REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iae_1_B DATA FIRST_RESID 2 DATA SEQUENCE AMITGGELVV RTLIKAGVEH LFGLHGSHID TIFQACLDHD VPIIDTRHEA DATA SEQUENCE AAGHAAEGYA RAGAKLGVAL VTAGGGFTNA VTPIANAWLD RTPVLFLTGS DATA SEQUENCE GALRDDETNT LQAGIDQVAM AAPITKWAHR VMATEHIPRL VMQAIRAALS DATA SEQUENCE APRGPVLLDL PWDILMNQID EDSVIIPDLV LSAHGARPDP ADLDQALALL DATA SEQUENCE RKAERPVIVL GSEASRTARK TALSAFVAAT GVPVFADYEG LSMLSGLPDA DATA SEQUENCE MRGGLVQNLY SFAKADAAPD LVLMLGARFG LNTGHGSGQL IPHSAQVIQV DATA SEQUENCE DPDACELGRL QGIALGIVAD VGGTIEALAQ ATAQDAAWPD RGDWCAKVTD DATA SEQUENCE LAQERYASIA AKSSSEHALH PFHASQVIAK HVDAGVTVVA DGALTYLWLS DATA SEQUENCE EVMSRVKPGG FLCHGYLGSM GVGFGTALGA QVADLEAGRR TILVTGDGSV DATA SEQUENCE GYSIGEFDTL VRKQLPLIVI IMNNQSWGAT LHFQQLAVGP NRVTGTRLEN DATA SEQUENCE GSYHGVAAAF GADGYHVDSV ESFSAALAQA LAHNRPACIN VAVALDPIPP DATA SEQUENCE EELI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 M N 2.438 122.044 119.600 0.010 0.000 2.146 3 M HA 0.493 4.972 4.480 -0.002 0.000 0.352 3 M C -0.268 176.042 176.300 0.017 0.000 1.343 3 M CA -0.119 55.188 55.300 0.010 0.000 1.115 3 M CB -0.273 32.330 32.600 0.005 0.000 1.657 3 M HN 0.588 nan 8.290 nan 0.000 0.471 4 I N 0.086 120.669 120.570 0.021 0.000 2.689 4 I HA 0.689 4.858 4.170 -0.002 0.000 0.299 4 I C 0.483 176.618 176.117 0.031 0.000 1.059 4 I CA -0.939 60.380 61.300 0.032 0.000 1.055 4 I CB 2.059 40.084 38.000 0.042 0.000 1.243 4 I HN 0.660 nan 8.210 nan 0.000 0.425 5 T N 1.187 115.765 114.554 0.041 0.000 2.813 5 T HA 0.285 4.634 4.350 -0.002 0.000 0.297 5 T C 1.287 176.014 174.700 0.045 0.000 1.036 5 T CA -0.009 62.116 62.100 0.043 0.000 1.044 5 T CB 1.202 70.106 68.868 0.059 0.000 0.993 5 T HN 0.916 nan 8.240 nan 0.000 0.535 6 G N 0.181 109.009 108.800 0.047 0.000 2.432 6 G HA2 0.025 3.984 3.960 -0.002 0.000 0.219 6 G HA3 0.025 3.984 3.960 -0.002 0.000 0.219 6 G C 1.556 176.491 174.900 0.059 0.000 1.135 6 G CA 0.493 45.623 45.100 0.050 0.000 0.767 6 G HN 1.018 nan 8.290 nan 0.000 0.550 7 G N 0.315 109.158 108.800 0.072 0.000 2.422 7 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.218 7 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.218 7 G C 1.617 176.549 174.900 0.053 0.000 1.146 7 G CA 0.896 46.038 45.100 0.072 0.000 0.769 7 G HN 0.361 nan 8.290 nan 0.000 0.547 8 E N 0.314 120.550 120.200 0.060 0.000 2.077 8 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 8 E C 2.685 179.299 176.600 0.022 0.000 0.989 8 E CA 0.513 56.948 56.400 0.058 0.000 0.800 8 E CB -0.238 29.509 29.700 0.079 0.000 0.746 8 E HN 0.440 nan 8.360 nan 0.000 0.452 9 L N 0.301 121.540 121.223 0.027 0.000 2.046 9 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 9 L C 2.563 179.438 176.870 0.008 0.000 1.077 9 L CA 0.691 55.542 54.840 0.019 0.000 0.747 9 L CB -0.478 41.600 42.059 0.032 0.000 0.896 9 L HN -0.007 nan 8.230 nan 0.000 0.432 10 V N -0.731 119.192 119.914 0.015 0.000 2.255 10 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 10 V C 2.384 178.461 176.094 -0.029 0.000 1.051 10 V CA 1.775 64.079 62.300 0.008 0.000 1.018 10 V CB -0.398 31.436 31.823 0.018 0.000 0.641 10 V HN 0.203 nan 8.190 nan 0.000 0.445 11 V N -0.286 119.596 119.914 -0.054 0.000 2.358 11 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 11 V C 2.572 178.556 176.094 -0.183 0.000 1.047 11 V CA 1.946 64.176 62.300 -0.117 0.000 1.035 11 V CB -0.799 30.953 31.823 -0.118 0.000 0.658 11 V HN 0.449 nan 8.190 nan 0.000 0.452 12 R N -0.132 120.262 120.500 -0.177 0.000 2.096 12 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 12 R C 2.353 178.595 176.300 -0.097 0.000 1.127 12 R CA 1.917 57.912 56.100 -0.175 0.000 0.968 12 R CB -0.629 29.611 30.300 -0.100 0.000 0.861 12 R HN 0.536 nan 8.270 nan 0.000 0.440 13 T N 1.384 115.904 114.554 -0.057 0.000 2.812 13 T HA -0.041 4.308 4.350 -0.002 0.000 0.264 13 T C 1.896 176.576 174.700 -0.033 0.000 1.042 13 T CA 0.813 62.897 62.100 -0.027 0.000 1.140 13 T CB -0.087 68.781 68.868 0.001 0.000 0.870 13 T HN 0.118 nan 8.240 nan 0.000 0.445 14 L N 0.250 121.444 121.223 -0.048 0.000 2.046 14 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 14 L C 2.433 179.268 176.870 -0.060 0.000 1.077 14 L CA 1.216 56.027 54.840 -0.048 0.000 0.747 14 L CB -0.530 41.491 42.059 -0.064 0.000 0.896 14 L HN 0.261 nan 8.230 nan 0.000 0.432 15 I N -0.353 120.160 120.570 -0.094 0.000 2.252 15 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 15 I C 2.555 178.639 176.117 -0.054 0.000 1.102 15 I CA 1.317 62.562 61.300 -0.090 0.000 1.385 15 I CB -0.222 37.692 38.000 -0.143 0.000 1.064 15 I HN 0.170 nan 8.210 nan 0.000 0.414 16 K N 0.818 121.189 120.400 -0.048 0.000 2.283 16 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 16 K C 2.032 178.622 176.600 -0.016 0.000 1.048 16 K CA 1.084 57.355 56.287 -0.027 0.000 0.948 16 K CB -0.008 32.478 32.500 -0.022 0.000 0.742 16 K HN 0.323 nan 8.250 nan 0.000 0.458 17 A N -0.224 122.587 122.820 -0.015 0.000 2.067 17 A HA 0.127 4.446 4.320 -0.002 0.000 0.217 17 A C 1.382 178.967 177.584 0.001 0.000 1.156 17 A CA 1.139 53.174 52.037 -0.003 0.000 0.683 17 A CB -0.174 18.828 19.000 0.003 0.000 0.808 17 A HN 0.439 nan 8.150 nan 0.000 0.455 18 G N -1.202 107.595 108.800 -0.005 0.000 2.138 18 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.193 18 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.193 18 G C 0.290 175.202 174.900 0.019 0.000 0.998 18 G CA 0.267 45.370 45.100 0.004 0.000 0.668 18 G HN 1.702 nan 8.290 nan 0.000 0.516 19 V N -1.989 117.929 119.914 0.007 0.000 2.583 19 V HA 0.805 4.924 4.120 -0.002 0.000 0.287 19 V C 0.733 176.803 176.094 -0.040 0.000 1.051 19 V CA 0.590 62.901 62.300 0.018 0.000 1.010 19 V CB 1.639 33.462 31.823 0.000 0.000 0.988 19 V HN 0.299 nan 8.190 nan 0.000 0.478 20 E N 1.877 122.052 120.200 -0.041 0.000 2.541 20 E HA 0.273 4.622 4.350 -0.002 0.000 0.219 20 E C -0.729 175.532 176.600 -0.566 0.000 0.922 20 E CA -0.067 56.196 56.400 -0.229 0.000 1.095 20 E CB 0.607 30.210 29.700 -0.162 0.000 1.112 20 E HN 0.976 nan 8.360 nan 0.000 0.516 21 H N -0.666 118.266 119.070 -0.230 0.000 2.806 21 H HA 0.451 5.006 4.556 -0.002 0.000 0.367 21 H C -1.342 173.636 175.328 -0.585 0.000 1.136 21 H CA -0.649 55.105 56.048 -0.490 0.000 1.178 21 H CB 1.657 30.982 29.762 -0.729 0.000 1.718 21 H HN -0.136 nan 8.280 nan 0.000 0.540 22 L N 2.406 123.312 121.223 -0.528 0.000 2.341 22 L HA 0.527 4.866 4.340 -0.002 0.000 0.267 22 L C -1.230 175.222 176.870 -0.697 0.000 1.009 22 L CA -0.380 54.178 54.840 -0.469 0.000 0.819 22 L CB 1.189 43.052 42.059 -0.327 0.000 1.323 22 L HN 0.508 nan 8.230 nan 0.000 0.425 23 F N 0.604 120.455 119.950 -0.165 0.000 2.493 23 F HA 0.823 5.349 4.527 -0.002 0.000 0.329 23 F C 0.624 176.387 175.800 -0.062 0.000 1.126 23 F CA -0.450 57.486 58.000 -0.105 0.000 0.937 23 F CB 2.075 41.010 39.000 -0.108 0.000 1.146 23 F HN 0.486 nan 8.300 nan 0.000 0.442 24 G N 2.315 111.201 108.800 0.144 0.000 2.561 24 G HA2 0.578 4.537 3.960 -0.002 0.000 0.310 24 G HA3 0.578 4.537 3.960 -0.002 0.000 0.310 24 G C -2.687 172.335 174.900 0.204 0.000 1.292 24 G CA -0.644 44.548 45.100 0.153 0.000 0.811 24 G HN 0.459 nan 8.290 nan 0.000 0.482 25 L N 0.678 122.039 121.223 0.231 0.000 2.464 25 L HA 0.541 4.880 4.340 -0.002 0.000 0.266 25 L C -0.624 176.367 176.870 0.203 0.000 0.965 25 L CA -0.680 54.276 54.840 0.193 0.000 0.833 25 L CB 1.423 43.535 42.059 0.089 0.000 1.296 25 L HN 0.888 nan 8.230 nan 0.000 0.405 26 H N 2.546 121.607 119.070 -0.016 0.000 2.871 26 H HA 0.542 5.097 4.556 -0.002 0.000 0.355 26 H C -0.001 175.209 175.328 -0.198 0.000 1.092 26 H CA 1.321 57.150 56.048 -0.365 0.000 1.420 26 H CB 1.047 30.393 29.762 -0.694 0.000 1.400 26 H HN 0.788 nan 8.280 nan 0.000 0.604 27 G N 1.708 110.067 108.800 -0.735 0.000 2.733 27 G HA2 0.241 4.200 3.960 -0.002 0.000 0.297 27 G HA3 0.241 4.200 3.960 -0.002 0.000 0.297 27 G C 0.168 174.729 174.900 -0.566 0.000 1.422 27 G CA -0.356 44.493 45.100 -0.418 0.000 0.942 27 G HN 0.625 nan 8.290 nan 0.000 0.510 28 S N 0.012 115.527 115.700 -0.310 0.000 2.419 28 S HA -0.125 4.344 4.470 -0.002 0.000 0.233 28 S C 1.895 176.097 174.600 -0.662 0.000 1.016 28 S CA 1.537 59.543 58.200 -0.324 0.000 0.974 28 S CB -0.271 62.767 63.200 -0.270 0.000 0.786 28 S HN 0.706 nan 8.310 nan 0.000 0.492 29 H N 1.202 119.666 119.070 -1.009 0.000 2.457 29 H HA 0.094 4.649 4.556 -0.001 0.000 0.294 29 H C 1.641 176.698 175.328 -0.452 0.000 1.064 29 H CA 1.271 56.569 56.048 -1.250 0.000 1.330 29 H CB -0.197 29.072 29.762 -0.822 0.000 1.395 29 H HN 0.572 nan 8.280 nan 0.000 0.541 30 I N -2.651 117.814 120.570 -0.175 0.000 3.927 30 I HA 0.231 4.400 4.170 -0.002 0.000 0.332 30 I C 0.957 177.120 176.117 0.076 0.000 1.485 30 I CA 0.028 61.326 61.300 -0.004 0.000 1.131 30 I CB 0.595 38.620 38.000 0.042 0.000 1.092 30 I HN -0.127 nan 8.210 nan 0.000 0.410 31 D N 2.327 122.723 120.400 -0.008 0.000 2.178 31 D HA -0.220 4.419 4.640 -0.002 0.000 0.201 31 D C 2.317 178.759 176.300 0.237 0.000 0.980 31 D CA 2.381 56.455 54.000 0.123 0.000 0.842 31 D CB 0.225 41.111 40.800 0.142 0.000 0.948 31 D HN 0.523 nan 8.370 nan 0.000 0.472 32 T N -1.651 113.019 114.554 0.194 0.000 2.881 32 T HA -0.142 4.207 4.350 -0.002 0.000 0.270 32 T C 2.164 176.953 174.700 0.149 0.000 1.068 32 T CA 1.018 63.218 62.100 0.167 0.000 1.131 32 T CB -0.545 68.413 68.868 0.150 0.000 0.871 32 T HN 0.230 nan 8.240 nan 0.000 0.479 33 I N -0.536 120.122 120.570 0.146 0.000 2.286 33 I HA 0.051 4.220 4.170 -0.002 0.000 0.245 33 I C 2.218 178.371 176.117 0.060 0.000 1.104 33 I CA 1.009 62.354 61.300 0.075 0.000 1.397 33 I CB -0.425 37.589 38.000 0.023 0.000 1.072 33 I HN 0.091 nan 8.210 nan 0.000 0.417 34 F N 1.160 121.141 119.950 0.051 0.000 2.126 34 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 34 F C 2.735 178.582 175.800 0.079 0.000 1.096 34 F CA 1.451 59.500 58.000 0.082 0.000 1.255 34 F CB -0.318 38.785 39.000 0.172 0.000 0.997 34 F HN 0.086 nan 8.300 nan 0.000 0.479 35 Q N -0.295 119.667 119.800 0.269 0.000 2.123 35 Q HA -0.058 4.281 4.340 -0.002 0.000 0.199 35 Q C 2.503 178.578 176.000 0.126 0.000 0.966 35 Q CA 1.300 57.206 55.803 0.173 0.000 0.845 35 Q CB -0.905 27.921 28.738 0.147 0.000 0.907 35 Q HN 0.436 nan 8.270 nan 0.000 0.439 36 A N 0.089 122.986 122.820 0.128 0.000 1.929 36 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 36 A C 2.471 180.172 177.584 0.194 0.000 1.176 36 A CA 1.133 53.264 52.037 0.158 0.000 0.628 36 A CB -0.780 18.297 19.000 0.128 0.000 0.816 36 A HN 0.431 nan 8.150 nan 0.000 0.444 37 C N -1.016 118.333 119.300 0.081 0.000 2.435 37 C HA 0.000 4.459 4.460 -0.002 0.000 0.279 37 C C 2.518 177.534 174.990 0.043 0.000 1.321 37 C CA 0.864 59.897 59.018 0.026 0.000 1.752 37 C CB -1.453 26.224 27.740 -0.104 0.000 1.959 37 C HN 0.691 nan 8.230 nan 0.000 0.500 38 L N 0.847 122.104 121.223 0.058 0.000 2.017 38 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 38 L C 2.224 179.102 176.870 0.013 0.000 1.073 38 L CA 1.842 56.709 54.840 0.045 0.000 0.745 38 L CB -0.503 41.597 42.059 0.068 0.000 0.894 38 L HN 0.316 nan 8.230 nan 0.000 0.432 39 D N -1.016 119.383 120.400 -0.003 0.000 2.144 39 D HA -0.194 4.445 4.640 -0.002 0.000 0.199 39 D C 1.582 177.756 176.300 -0.210 0.000 0.984 39 D CA 1.479 55.407 54.000 -0.121 0.000 0.834 39 D CB -0.226 40.461 40.800 -0.189 0.000 0.955 39 D HN 0.517 nan 8.370 nan 0.000 0.465 40 H N 0.149 119.207 119.070 -0.019 0.000 2.529 40 H HA 0.098 4.653 4.556 -0.002 0.000 0.277 40 H C -0.233 175.068 175.328 -0.044 0.000 1.004 40 H CA -0.070 55.959 56.048 -0.030 0.000 1.167 40 H CB 0.271 30.012 29.762 -0.035 0.000 1.445 40 H HN -0.140 nan 8.280 nan 0.000 0.554 41 D N 0.521 120.941 120.400 0.032 0.000 2.708 41 D HA -0.154 4.485 4.640 -0.002 0.000 0.236 41 D C -0.762 175.515 176.300 -0.038 0.000 1.146 41 D CA 0.444 54.441 54.000 -0.006 0.000 0.662 41 D CB -1.127 39.666 40.800 -0.012 0.000 1.059 41 D HN 0.158 nan 8.370 nan 0.000 0.428 42 V N 1.898 121.785 119.914 -0.044 0.000 2.348 42 V HA 0.259 4.378 4.120 -0.002 0.000 0.270 42 V C -1.553 174.449 176.094 -0.153 0.000 1.037 42 V CA -1.198 61.027 62.300 -0.125 0.000 0.872 42 V CB 1.337 33.085 31.823 -0.126 0.000 1.002 42 V HN 0.010 nan 8.190 nan 0.000 0.464 43 P HA 0.273 nan 4.420 nan 0.000 0.271 43 P C -0.582 176.586 177.300 -0.219 0.000 1.220 43 P CA 0.077 63.087 63.100 -0.149 0.000 0.768 43 P CB 0.904 32.546 31.700 -0.096 0.000 0.848 44 I N 4.634 125.084 120.570 -0.200 0.000 2.328 44 I HA 0.211 4.380 4.170 -0.002 0.000 0.287 44 I C 0.672 176.694 176.117 -0.158 0.000 1.012 44 I CA -0.942 60.196 61.300 -0.270 0.000 1.195 44 I CB 0.956 38.710 38.000 -0.411 0.000 1.350 44 I HN 0.106 nan 8.210 nan 0.000 0.464 45 I N 6.547 126.962 120.570 -0.259 0.000 2.372 45 I HA 0.009 4.178 4.170 -0.002 0.000 0.298 45 I C 0.479 176.622 176.117 0.043 0.000 1.137 45 I CA 0.019 61.256 61.300 -0.105 0.000 1.314 45 I CB -0.713 37.199 38.000 -0.147 0.000 1.444 45 I HN 0.604 nan 8.210 nan 0.000 0.541 46 D N 5.097 125.553 120.400 0.092 0.000 2.277 46 D HA 0.231 4.870 4.640 -0.002 0.000 0.249 46 D C 0.367 176.729 176.300 0.104 0.000 1.134 46 D CA -0.330 53.756 54.000 0.144 0.000 0.863 46 D CB 1.771 42.687 40.800 0.193 0.000 1.143 46 D HN 0.470 nan 8.370 nan 0.000 0.458 47 T N -0.034 114.581 114.554 0.102 0.000 2.892 47 T HA 0.376 4.725 4.350 -0.002 0.000 0.280 47 T C 0.997 175.714 174.700 0.027 0.000 1.004 47 T CA -0.926 61.208 62.100 0.055 0.000 0.950 47 T CB 1.484 70.392 68.868 0.066 0.000 1.309 47 T HN 0.231 nan 8.240 nan 0.000 0.592 48 R N -0.135 120.362 120.500 -0.005 0.000 2.397 48 R HA 0.290 4.629 4.340 -0.002 0.000 0.241 48 R C -0.028 176.301 176.300 0.048 0.000 0.914 48 R CA 0.002 56.097 56.100 -0.008 0.000 1.071 48 R CB -0.480 29.778 30.300 -0.070 0.000 1.116 48 R HN 0.720 nan 8.270 nan 0.000 0.524 49 H N -0.406 118.647 119.070 -0.029 0.000 3.086 49 H HA 0.149 4.704 4.556 -0.002 0.000 0.353 49 H C -0.063 175.262 175.328 -0.004 0.000 1.134 49 H CA -0.287 55.753 56.048 -0.013 0.000 1.248 49 H CB 1.788 31.542 29.762 -0.014 0.000 1.878 49 H HN -0.224 nan 8.280 nan 0.000 0.527 50 E N 2.743 123.056 120.200 0.189 0.000 2.153 50 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 50 E C 1.908 178.593 176.600 0.142 0.000 0.988 50 E CA 1.564 58.052 56.400 0.147 0.000 0.811 50 E CB 0.177 29.916 29.700 0.065 0.000 0.746 50 E HN 0.619 nan 8.360 nan 0.000 0.466 51 A N 0.944 123.911 122.820 0.245 0.000 1.877 51 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 51 A C 2.372 179.866 177.584 -0.151 0.000 1.186 51 A CA 1.857 53.834 52.037 -0.100 0.000 0.620 51 A CB -0.861 18.009 19.000 -0.217 0.000 0.822 51 A HN 0.307 nan 8.150 nan 0.000 0.443 52 A N -0.266 122.561 122.820 0.011 0.000 1.933 52 A HA 0.184 4.503 4.320 -0.002 0.000 0.218 52 A C 2.481 180.082 177.584 0.028 0.000 1.175 52 A CA 2.016 54.081 52.037 0.047 0.000 0.628 52 A CB -0.934 18.065 19.000 -0.002 0.000 0.814 52 A HN 1.037 nan 8.150 nan 0.000 0.444 53 A N -0.462 122.388 122.820 0.050 0.000 1.898 53 A HA 0.148 4.467 4.320 -0.002 0.000 0.216 53 A C 2.394 179.987 177.584 0.014 0.000 1.181 53 A CA 1.869 53.953 52.037 0.079 0.000 0.620 53 A CB -1.321 17.758 19.000 0.131 0.000 0.819 53 A HN 0.685 nan 8.150 nan 0.000 0.442 54 G N -1.300 107.504 108.800 0.006 0.000 2.404 54 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.215 54 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.215 54 G C 1.482 176.356 174.900 -0.043 0.000 1.174 54 G CA 1.071 46.200 45.100 0.048 0.000 0.780 54 G HN 0.629 nan 8.290 nan 0.000 0.537 55 H N 0.877 119.950 119.070 0.005 0.000 2.387 55 H HA 0.060 4.615 4.556 -0.002 0.000 0.299 55 H C 2.889 178.113 175.328 -0.172 0.000 1.090 55 H CA 1.053 57.066 56.048 -0.059 0.000 1.332 55 H CB -0.552 29.175 29.762 -0.058 0.000 1.386 55 H HN 0.385 nan 8.280 nan 0.000 0.516 56 A N 1.179 123.904 122.820 -0.159 0.000 1.902 56 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 56 A C 2.715 179.773 177.584 -0.877 0.000 1.181 56 A CA 1.720 53.450 52.037 -0.512 0.000 0.623 56 A CB -0.820 17.827 19.000 -0.588 0.000 0.818 56 A HN 0.425 nan 8.150 nan 0.000 0.443 57 A N -0.125 122.274 122.820 -0.701 0.000 1.933 57 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 57 A C 1.907 179.384 177.584 -0.178 0.000 1.175 57 A CA 1.710 53.495 52.037 -0.419 0.000 0.628 57 A CB -0.546 18.314 19.000 -0.234 0.000 0.814 57 A HN 0.657 nan 8.150 nan 0.000 0.444 58 E N -0.762 119.360 120.200 -0.129 0.000 2.051 58 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 58 E C 2.178 178.742 176.600 -0.060 0.000 0.991 58 E CA 0.888 57.265 56.400 -0.038 0.000 0.799 58 E CB -0.413 29.311 29.700 0.040 0.000 0.748 58 E HN 0.608 nan 8.360 nan 0.000 0.449 59 G N 0.342 109.077 108.800 -0.108 0.000 2.422 59 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 59 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 59 G C 1.401 176.257 174.900 -0.073 0.000 1.146 59 G CA 0.756 45.790 45.100 -0.111 0.000 0.769 59 G HN 0.285 nan 8.290 nan 0.000 0.547 60 Y N 1.843 122.012 120.300 -0.219 0.000 2.181 60 Y HA 0.035 4.584 4.550 -0.002 0.000 0.288 60 Y C 2.888 178.760 175.900 -0.046 0.000 1.146 60 Y CA 1.476 59.512 58.100 -0.106 0.000 1.164 60 Y CB -0.144 38.290 38.460 -0.042 0.000 0.982 60 Y HN 0.245 nan 8.280 nan 0.000 0.515 61 A N 0.458 123.309 122.820 0.052 0.000 1.898 61 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 61 A C 2.227 179.767 177.584 -0.073 0.000 1.181 61 A CA 1.740 53.775 52.037 -0.005 0.000 0.620 61 A CB -0.492 18.531 19.000 0.038 0.000 0.819 61 A HN 0.529 nan 8.150 nan 0.000 0.442 62 R N -0.659 119.798 120.500 -0.072 0.000 2.075 62 R HA 0.105 4.444 4.340 -0.002 0.000 0.226 62 R C 2.408 178.652 176.300 -0.093 0.000 1.114 62 R CA 1.075 57.127 56.100 -0.078 0.000 0.972 62 R CB -0.342 29.909 30.300 -0.083 0.000 0.869 62 R HN 0.473 nan 8.270 nan 0.000 0.437 63 A N 0.358 123.110 122.820 -0.115 0.000 1.930 63 A HA 0.026 4.345 4.320 -0.002 0.000 0.215 63 A C 2.087 179.586 177.584 -0.142 0.000 1.176 63 A CA 1.416 53.386 52.037 -0.113 0.000 0.632 63 A CB -0.469 18.469 19.000 -0.105 0.000 0.819 63 A HN 0.427 nan 8.150 nan 0.000 0.445 64 G N -2.130 106.534 108.800 -0.226 0.000 3.088 64 G HA2 0.396 4.355 3.960 -0.002 0.000 0.217 64 G HA3 0.396 4.355 3.960 -0.002 0.000 0.217 64 G C 0.781 175.575 174.900 -0.177 0.000 1.159 64 G CA 0.591 45.536 45.100 -0.258 0.000 0.760 64 G HN 1.487 nan 8.290 nan 0.000 0.550 65 A N 0.051 122.792 122.820 -0.131 0.000 2.640 65 A HA -0.120 4.199 4.320 -0.002 0.000 0.300 65 A C 0.800 178.340 177.584 -0.073 0.000 1.499 65 A CA 1.817 53.804 52.037 -0.083 0.000 0.759 65 A CB -2.038 16.924 19.000 -0.063 0.000 1.048 65 A HN 0.886 nan 8.150 nan 0.000 0.450 66 K N -1.952 118.400 120.400 -0.080 0.000 2.250 66 K HA 0.853 5.172 4.320 -0.002 0.000 0.261 66 K C -0.488 176.129 176.600 0.028 0.000 1.047 66 K CA -1.129 55.139 56.287 -0.032 0.000 0.884 66 K CB 0.682 33.155 32.500 -0.045 0.000 1.476 66 K HN 0.684 nan 8.250 nan 0.000 0.445 67 L N 1.480 122.753 121.223 0.084 0.000 2.319 67 L HA 0.403 4.742 4.340 -0.002 0.000 0.280 67 L C -0.101 176.904 176.870 0.225 0.000 1.099 67 L CA 0.584 55.492 54.840 0.114 0.000 0.828 67 L CB 0.877 42.990 42.059 0.089 0.000 1.150 67 L HN 0.754 nan 8.230 nan 0.000 0.442 68 G N 4.592 113.499 108.800 0.179 0.000 2.377 68 G HA2 0.558 4.517 3.960 -0.002 0.000 0.299 68 G HA3 0.558 4.517 3.960 -0.002 0.000 0.299 68 G C -1.333 173.583 174.900 0.027 0.000 1.150 68 G CA -0.459 44.761 45.100 0.201 0.000 0.847 68 G HN 0.525 nan 8.290 nan 0.000 0.501 69 V N 1.503 121.430 119.914 0.022 0.000 2.409 69 V HA 0.643 4.762 4.120 -0.002 0.000 0.290 69 V C 0.403 176.459 176.094 -0.062 0.000 1.017 69 V CA -0.861 61.402 62.300 -0.062 0.000 0.841 69 V CB 1.008 32.801 31.823 -0.049 0.000 1.003 69 V HN 1.079 nan 8.190 nan 0.000 0.426 70 A N 5.705 128.398 122.820 -0.212 0.000 2.306 70 A HA 0.874 5.193 4.320 -0.002 0.000 0.314 70 A C -0.706 176.868 177.584 -0.017 0.000 1.164 70 A CA -0.519 51.441 52.037 -0.127 0.000 0.822 70 A CB 1.182 19.994 19.000 -0.313 0.000 1.130 70 A HN 0.779 nan 8.150 nan 0.000 0.496 71 L N 4.463 125.711 121.223 0.042 0.000 2.471 71 L HA 0.573 4.912 4.340 -0.002 0.000 0.263 71 L C -0.912 176.019 176.870 0.103 0.000 0.985 71 L CA -0.439 54.429 54.840 0.046 0.000 0.868 71 L CB 0.986 43.014 42.059 -0.051 0.000 1.203 71 L HN 0.746 nan 8.230 nan 0.000 0.429 72 V N 1.364 121.350 119.914 0.121 0.000 3.113 72 V HA 0.721 4.840 4.120 -0.002 0.000 0.316 72 V C -0.045 176.084 176.094 0.060 0.000 1.125 72 V CA -0.468 61.896 62.300 0.106 0.000 1.026 72 V CB 1.878 33.773 31.823 0.121 0.000 1.080 72 V HN 0.697 nan 8.190 nan 0.000 0.444 73 T N 0.669 115.225 114.554 0.003 0.000 2.884 73 T HA 0.732 5.081 4.350 -0.002 0.000 0.277 73 T C 0.424 175.048 174.700 -0.128 0.000 0.976 73 T CA 0.182 62.229 62.100 -0.088 0.000 0.956 73 T CB 1.176 69.951 68.868 -0.155 0.000 1.113 73 T HN 1.699 nan 8.240 nan 0.000 0.554 74 A N 0.334 122.965 122.820 -0.314 0.000 2.466 74 A HA 0.531 4.850 4.320 -0.002 0.000 0.238 74 A C 1.496 178.939 177.584 -0.235 0.000 1.074 74 A CA 0.569 52.396 52.037 -0.351 0.000 0.774 74 A CB -1.245 17.326 19.000 -0.716 0.000 1.015 74 A HN 1.848 nan 8.150 nan 0.000 0.498 75 G N 1.482 110.208 108.800 -0.123 0.000 2.675 75 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.312 75 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.312 75 G C 1.542 176.453 174.900 0.019 0.000 1.186 75 G CA 1.175 46.245 45.100 -0.050 0.000 0.965 75 G HN 1.989 nan 8.290 nan 0.000 0.548 76 G N 0.868 109.648 108.800 -0.032 0.000 2.443 76 G HA2 0.281 4.240 3.960 -0.002 0.000 0.219 76 G HA3 0.281 4.240 3.960 -0.002 0.000 0.219 76 G C 1.840 176.717 174.900 -0.039 0.000 1.131 76 G CA 1.958 47.038 45.100 -0.034 0.000 0.775 76 G HN 1.702 nan 8.290 nan 0.000 0.547 77 G N 0.788 109.566 108.800 -0.036 0.000 2.446 77 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 77 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 77 G C 1.589 176.506 174.900 0.029 0.000 1.168 77 G CA 1.038 46.129 45.100 -0.015 0.000 0.771 77 G HN 0.396 nan 8.290 nan 0.000 0.551 78 F N 2.691 122.596 119.950 -0.074 0.000 2.113 78 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 78 F C 3.002 178.756 175.800 -0.078 0.000 1.103 78 F CA 2.455 60.411 58.000 -0.073 0.000 1.248 78 F CB -0.761 38.185 39.000 -0.090 0.000 0.999 78 F HN 0.210 nan 8.300 nan 0.000 0.475 79 T N -1.593 112.794 114.554 -0.278 0.000 2.881 79 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 79 T C 1.660 176.193 174.700 -0.279 0.000 1.068 79 T CA 1.438 63.318 62.100 -0.367 0.000 1.131 79 T CB -0.684 68.129 68.868 -0.092 0.000 0.871 79 T HN 0.257 nan 8.240 nan 0.000 0.479 80 N N 1.818 120.423 118.700 -0.158 0.000 2.457 80 N HA 0.219 4.958 4.740 -0.002 0.000 0.180 80 N C 1.711 177.173 175.510 -0.079 0.000 1.050 80 N CA 0.932 53.959 53.050 -0.038 0.000 0.906 80 N CB -0.310 38.184 38.487 0.011 0.000 0.968 80 N HN 0.670 nan 8.380 nan 0.000 0.445 81 A N -0.205 122.485 122.820 -0.216 0.000 2.275 81 A HA 0.149 4.468 4.320 -0.002 0.000 0.212 81 A C 2.101 179.433 177.584 -0.418 0.000 1.201 81 A CA -0.002 51.891 52.037 -0.240 0.000 0.843 81 A CB -0.031 18.884 19.000 -0.142 0.000 0.873 81 A HN 0.026 nan 8.150 nan 0.000 0.492 82 V N -0.109 119.528 119.914 -0.461 0.000 2.343 82 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 82 V C 2.762 178.691 176.094 -0.275 0.000 1.051 82 V CA 2.656 64.686 62.300 -0.450 0.000 1.036 82 V CB -0.950 30.625 31.823 -0.413 0.000 0.654 82 V HN 0.604 nan 8.190 nan 0.000 0.451 83 T N 0.167 114.613 114.554 -0.180 0.000 2.708 83 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 83 T C -0.046 174.644 174.700 -0.016 0.000 1.037 83 T CA 1.904 63.967 62.100 -0.062 0.000 1.146 83 T CB -1.288 67.589 68.868 0.016 0.000 0.865 83 T HN 0.429 nan 8.240 nan 0.000 0.435 84 P HA -0.045 nan 4.420 nan 0.000 0.216 84 P C 1.422 178.746 177.300 0.040 0.000 1.153 84 P CA 1.035 64.070 63.100 -0.107 0.000 0.858 84 P CB -0.223 31.353 31.700 -0.207 0.000 0.789 85 I N -0.784 119.612 120.570 -0.289 0.000 2.163 85 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 85 I C 2.398 178.501 176.117 -0.023 0.000 1.081 85 I CA 1.534 62.604 61.300 -0.383 0.000 1.353 85 I CB -1.007 36.581 38.000 -0.686 0.000 1.054 85 I HN -0.098 nan 8.210 nan 0.000 0.407 86 A N 0.745 123.550 122.820 -0.026 0.000 1.908 86 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 86 A C 2.199 179.907 177.584 0.206 0.000 1.181 86 A CA 2.180 54.281 52.037 0.108 0.000 0.627 86 A CB -1.013 18.015 19.000 0.047 0.000 0.818 86 A HN 0.535 nan 8.150 nan 0.000 0.445 87 N N 0.070 118.866 118.700 0.159 0.000 2.084 87 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 87 N C 1.949 177.556 175.510 0.162 0.000 1.030 87 N CA 1.365 54.510 53.050 0.158 0.000 0.849 87 N CB -0.193 38.404 38.487 0.183 0.000 1.012 87 N HN 0.394 nan 8.380 nan 0.000 0.423 88 A N 1.262 124.211 122.820 0.216 0.000 1.972 88 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 88 A C 2.012 179.743 177.584 0.244 0.000 1.169 88 A CA 0.819 52.992 52.037 0.226 0.000 0.635 88 A CB -1.183 18.018 19.000 0.337 0.000 0.810 88 A HN 0.717 nan 8.150 nan 0.000 0.446 89 W N 0.546 121.896 121.300 0.083 0.000 2.354 89 W HA -0.170 4.489 4.660 -0.001 0.000 0.315 89 W C 1.482 178.045 176.519 0.073 0.000 1.206 89 W CA 1.644 59.034 57.345 0.075 0.000 1.290 89 W CB -0.279 29.216 29.460 0.058 0.000 1.152 89 W HN 0.289 nan 8.180 nan 0.000 0.489 90 L N 0.476 121.704 121.223 0.009 0.000 2.240 90 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 90 L C 1.628 178.402 176.870 -0.161 0.000 1.106 90 L CA 1.112 55.896 54.840 -0.093 0.000 0.793 90 L CB -0.753 41.379 42.059 0.122 0.000 0.927 90 L HN -0.175 nan 8.230 nan 0.000 0.446 91 D N 0.175 120.509 120.400 -0.110 0.000 2.349 91 D HA 0.016 4.655 4.640 -0.002 0.000 0.215 91 D C 0.291 176.514 176.300 -0.129 0.000 1.016 91 D CA 0.114 54.022 54.000 -0.153 0.000 0.870 91 D CB 0.150 40.897 40.800 -0.089 0.000 0.917 91 D HN 0.034 nan 8.370 nan 0.000 0.524 92 R N 0.203 120.640 120.500 -0.105 0.000 3.201 92 R HA -0.126 4.213 4.340 -0.002 0.000 0.254 92 R C -0.396 175.892 176.300 -0.019 0.000 0.978 92 R CA 0.800 56.855 56.100 -0.076 0.000 0.661 92 R CB -2.614 27.620 30.300 -0.110 0.000 1.170 92 R HN 0.268 nan 8.270 nan 0.000 0.430 93 T N -1.638 112.934 114.554 0.030 0.000 2.797 93 T HA 0.569 4.918 4.350 -0.002 0.000 0.279 93 T C -2.484 172.264 174.700 0.080 0.000 0.991 93 T CA -2.281 59.842 62.100 0.039 0.000 0.979 93 T CB 2.145 71.032 68.868 0.032 0.000 0.943 93 T HN -0.065 nan 8.240 nan 0.000 0.444 94 P HA 0.334 nan 4.420 nan 0.000 0.273 94 P C -0.866 176.471 177.300 0.061 0.000 1.428 94 P CA -0.338 62.806 63.100 0.074 0.000 0.995 94 P CB 0.352 32.083 31.700 0.052 0.000 1.286 95 V N 5.385 125.341 119.914 0.070 0.000 2.531 95 V HA 0.267 4.386 4.120 -0.002 0.000 0.301 95 V C 0.387 176.451 176.094 -0.050 0.000 1.034 95 V CA -0.889 61.371 62.300 -0.066 0.000 0.865 95 V CB 2.581 34.264 31.823 -0.233 0.000 0.995 95 V HN 0.419 nan 8.190 nan 0.000 0.424 96 L N 5.292 126.462 121.223 -0.087 0.000 2.283 96 L HA 0.494 4.833 4.340 -0.002 0.000 0.287 96 L C -1.071 175.722 176.870 -0.129 0.000 1.073 96 L CA -0.204 54.633 54.840 -0.005 0.000 0.822 96 L CB 0.375 42.452 42.059 0.030 0.000 1.186 96 L HN 0.540 nan 8.230 nan 0.000 0.436 97 F N 5.792 125.792 119.950 0.083 0.000 2.375 97 F HA 0.311 4.837 4.527 -0.002 0.000 0.362 97 F C 0.137 175.974 175.800 0.062 0.000 1.129 97 F CA -0.306 57.737 58.000 0.071 0.000 1.154 97 F CB 0.764 39.810 39.000 0.077 0.000 1.205 97 F HN 0.268 nan 8.300 nan 0.000 0.513 98 L N 3.595 124.919 121.223 0.169 0.000 2.264 98 L HA 0.461 4.800 4.340 -0.002 0.000 0.289 98 L C 0.267 177.214 176.870 0.127 0.000 1.044 98 L CA -0.253 54.656 54.840 0.116 0.000 0.807 98 L CB 1.468 43.561 42.059 0.057 0.000 1.192 98 L HN 0.508 nan 8.230 nan 0.000 0.425 99 T N 2.161 116.777 114.554 0.103 0.000 2.876 99 T HA 0.633 4.982 4.350 -0.002 0.000 0.289 99 T C 0.157 174.870 174.700 0.021 0.000 1.014 99 T CA -0.400 61.750 62.100 0.084 0.000 0.986 99 T CB 1.503 70.448 68.868 0.129 0.000 1.021 99 T HN 0.670 nan 8.240 nan 0.000 0.458 100 G N 2.055 110.855 108.800 -0.000 0.000 2.599 100 G HA2 0.569 4.528 3.960 -0.002 0.000 0.264 100 G HA3 0.569 4.528 3.960 -0.002 0.000 0.264 100 G C -0.339 174.516 174.900 -0.076 0.000 1.200 100 G CA -0.039 45.048 45.100 -0.023 0.000 0.896 100 G HN 1.204 nan 8.290 nan 0.000 0.536 101 S N -1.429 114.251 115.700 -0.034 0.000 2.615 101 S HA 0.696 5.165 4.470 -0.002 0.000 0.269 101 S C 0.092 174.744 174.600 0.087 0.000 1.161 101 S CA -0.234 57.930 58.200 -0.061 0.000 0.817 101 S CB 0.980 64.126 63.200 -0.091 0.000 1.131 101 S HN 1.470 nan 8.310 nan 0.000 0.467 102 G N 0.430 109.271 108.800 0.068 0.000 2.474 102 G HA2 0.476 4.435 3.960 -0.002 0.000 0.233 102 G HA3 0.476 4.435 3.960 -0.002 0.000 0.233 102 G C 0.541 175.557 174.900 0.193 0.000 1.278 102 G CA -0.116 45.097 45.100 0.188 0.000 0.861 102 G HN 1.414 nan 8.290 nan 0.000 0.567 103 A N 1.596 124.565 122.820 0.248 0.000 2.520 103 A HA 0.218 4.537 4.320 -0.002 0.000 0.235 103 A C 1.632 179.256 177.584 0.067 0.000 1.065 103 A CA -0.195 51.929 52.037 0.145 0.000 0.764 103 A CB 0.200 19.242 19.000 0.071 0.000 1.002 103 A HN 0.743 nan 8.150 nan 0.000 0.502 104 L N 1.066 122.310 121.223 0.035 0.000 2.093 104 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 104 L C 1.784 178.654 176.870 0.001 0.000 1.085 104 L CA 1.264 56.110 54.840 0.010 0.000 0.755 104 L CB -0.523 41.536 42.059 0.001 0.000 0.904 104 L HN 0.903 nan 8.230 nan 0.000 0.435 105 R N 0.858 121.353 120.500 -0.008 0.000 2.738 105 R HA 0.017 4.356 4.340 -0.002 0.000 0.268 105 R C 0.262 176.560 176.300 -0.004 0.000 1.062 105 R CA 0.286 56.376 56.100 -0.016 0.000 1.158 105 R CB -0.270 30.008 30.300 -0.037 0.000 1.046 105 R HN 0.326 nan 8.270 nan 0.000 0.493 106 D N -2.253 118.144 120.400 -0.005 0.000 2.811 106 D HA -0.280 4.359 4.640 -0.002 0.000 0.231 106 D C -0.939 175.371 176.300 0.016 0.000 1.157 106 D CA 1.502 55.506 54.000 0.007 0.000 0.716 106 D CB -1.554 39.253 40.800 0.012 0.000 1.077 106 D HN 0.821 nan 8.370 nan 0.000 0.428 107 D N -0.021 120.384 120.400 0.009 0.000 2.424 107 D HA 0.331 4.970 4.640 -0.002 0.000 0.244 107 D C 0.533 176.834 176.300 0.002 0.000 1.134 107 D CA 0.453 54.456 54.000 0.005 0.000 0.881 107 D CB 0.591 41.389 40.800 -0.003 0.000 1.191 107 D HN 0.311 nan 8.370 nan 0.000 0.445 108 E N 1.564 121.765 120.200 0.001 0.000 2.416 108 E HA -0.202 4.147 4.350 -0.002 0.000 0.249 108 E C -0.102 176.500 176.600 0.004 0.000 1.124 108 E CA 1.271 57.671 56.400 -0.001 0.000 0.732 108 E CB -1.592 28.105 29.700 -0.005 0.000 1.286 108 E HN 0.502 nan 8.360 nan 0.000 0.394 109 T N -2.816 111.744 114.554 0.010 0.000 3.132 109 T HA 0.212 4.561 4.350 -0.002 0.000 0.274 109 T C 0.518 175.228 174.700 0.016 0.000 1.011 109 T CA 0.103 62.210 62.100 0.013 0.000 0.899 109 T CB 0.121 68.998 68.868 0.015 0.000 1.089 109 T HN 0.179 nan 8.240 nan 0.000 0.543 110 N N 1.339 120.048 118.700 0.015 0.000 2.721 110 N HA -0.135 4.604 4.740 -0.002 0.000 0.249 110 N C 0.042 175.567 175.510 0.025 0.000 1.072 110 N CA 1.348 54.407 53.050 0.016 0.000 0.710 110 N CB -1.811 36.682 38.487 0.011 0.000 0.993 110 N HN 0.673 nan 8.380 nan 0.000 0.547 111 T N -0.419 114.157 114.554 0.037 0.000 2.810 111 T HA 0.463 4.812 4.350 -0.002 0.000 0.277 111 T C 0.398 175.137 174.700 0.064 0.000 0.973 111 T CA -0.747 61.388 62.100 0.058 0.000 0.949 111 T CB 0.744 69.660 68.868 0.080 0.000 1.075 111 T HN 0.197 nan 8.240 nan 0.000 0.537 112 L N 2.675 123.951 121.223 0.089 0.000 2.513 112 L HA 0.181 4.520 4.340 -0.002 0.000 0.272 112 L C 1.060 177.973 176.870 0.070 0.000 1.187 112 L CA 1.107 55.996 54.840 0.082 0.000 0.895 112 L CB -0.385 41.740 42.059 0.111 0.000 1.147 112 L HN 0.956 nan 8.230 nan 0.000 0.483 113 Q N 1.401 121.198 119.800 -0.006 0.000 2.348 113 Q HA -0.283 4.056 4.340 -0.002 0.000 0.221 113 Q C 0.143 176.094 176.000 -0.081 0.000 0.735 113 Q CA 1.122 56.869 55.803 -0.092 0.000 1.351 113 Q CB -1.702 26.876 28.738 -0.266 0.000 1.640 113 Q HN 0.889 nan 8.270 nan 0.000 0.667 114 A N -0.970 121.843 122.820 -0.012 0.000 2.420 114 A HA 0.788 5.107 4.320 -0.002 0.000 0.291 114 A C 1.320 178.894 177.584 -0.015 0.000 1.228 114 A CA 0.463 52.495 52.037 -0.008 0.000 0.933 114 A CB 0.643 19.665 19.000 0.037 0.000 1.428 114 A HN 0.829 nan 8.150 nan 0.000 0.493 115 G N -1.665 107.123 108.800 -0.020 0.000 2.176 115 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.253 115 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.253 115 G C 0.137 175.019 174.900 -0.029 0.000 0.979 115 G CA 0.378 45.467 45.100 -0.019 0.000 0.641 115 G HN 1.840 nan 8.290 nan 0.000 0.530 116 I N -1.518 119.025 120.570 -0.044 0.000 2.433 116 I HA 0.638 4.807 4.170 -0.002 0.000 0.292 116 I C -1.153 174.904 176.117 -0.100 0.000 1.001 116 I CA -1.558 59.712 61.300 -0.050 0.000 1.119 116 I CB 1.802 39.791 38.000 -0.017 0.000 1.289 116 I HN -0.075 nan 8.210 nan 0.000 0.438 117 D N 5.691 126.034 120.400 -0.095 0.000 2.383 117 D HA 0.130 4.769 4.640 -0.002 0.000 0.245 117 D C 0.861 177.037 176.300 -0.208 0.000 1.263 117 D CA 0.166 54.083 54.000 -0.139 0.000 0.936 117 D CB 0.952 41.693 40.800 -0.099 0.000 1.053 117 D HN 0.601 nan 8.370 nan 0.000 0.507 118 Q N 1.696 121.266 119.800 -0.383 0.000 2.137 118 Q HA -0.058 4.281 4.340 -0.002 0.000 0.198 118 Q C 2.022 177.651 176.000 -0.618 0.000 0.960 118 Q CA 0.725 56.037 55.803 -0.818 0.000 0.847 118 Q CB 0.418 28.372 28.738 -1.305 0.000 0.915 118 Q HN 0.371 nan 8.270 nan 0.000 0.448 119 V N 1.220 120.894 119.914 -0.399 0.000 2.295 119 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 119 V C 2.314 178.304 176.094 -0.174 0.000 1.049 119 V CA 1.908 64.042 62.300 -0.275 0.000 1.024 119 V CB -0.948 30.715 31.823 -0.267 0.000 0.648 119 V HN 0.390 nan 8.190 nan 0.000 0.447 120 A N -0.769 121.964 122.820 -0.145 0.000 1.933 120 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 120 A C 2.244 179.794 177.584 -0.056 0.000 1.175 120 A CA 2.171 54.155 52.037 -0.090 0.000 0.628 120 A CB -0.486 18.469 19.000 -0.075 0.000 0.814 120 A HN 0.501 nan 8.150 nan 0.000 0.444 121 M N -0.953 118.636 119.600 -0.020 0.000 2.175 121 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 121 M C 2.302 178.642 176.300 0.066 0.000 1.063 121 M CA 1.422 56.764 55.300 0.070 0.000 1.119 121 M CB -0.223 32.520 32.600 0.240 0.000 1.377 121 M HN 0.489 nan 8.290 nan 0.000 0.415 122 A N -0.399 122.468 122.820 0.078 0.000 2.147 122 A HA 0.317 4.636 4.320 -0.002 0.000 0.211 122 A C 2.240 179.742 177.584 -0.136 0.000 1.160 122 A CA 0.906 52.944 52.037 0.002 0.000 0.781 122 A CB -0.476 18.579 19.000 0.092 0.000 0.842 122 A HN 0.421 nan 8.150 nan 0.000 0.475 123 A N 1.279 124.023 122.820 -0.127 0.000 1.908 123 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 123 A C 0.095 177.544 177.584 -0.225 0.000 1.181 123 A CA 1.952 53.900 52.037 -0.149 0.000 0.627 123 A CB -1.610 17.331 19.000 -0.098 0.000 0.818 123 A HN 0.461 nan 8.150 nan 0.000 0.445 124 P HA 0.009 nan 4.420 nan 0.000 0.233 124 P C 0.770 177.708 177.300 -0.603 0.000 1.167 124 P CA 0.799 63.731 63.100 -0.279 0.000 0.770 124 P CB -0.087 31.518 31.700 -0.159 0.000 0.837 125 I N -4.788 115.349 120.570 -0.721 0.000 3.817 125 I HA 0.348 4.517 4.170 -0.002 0.000 0.325 125 I C -0.544 174.982 176.117 -0.984 0.000 1.550 125 I CA -0.503 60.102 61.300 -1.159 0.000 1.100 125 I CB 0.223 37.914 38.000 -0.514 0.000 1.216 125 I HN -0.252 nan 8.210 nan 0.000 0.481 126 T N -3.299 110.758 114.554 -0.829 0.000 2.903 126 T HA 0.447 4.796 4.350 -0.002 0.000 0.299 126 T C 0.399 175.040 174.700 -0.098 0.000 1.093 126 T CA -0.806 61.136 62.100 -0.263 0.000 1.002 126 T CB 2.652 71.476 68.868 -0.073 0.000 1.127 126 T HN 0.077 nan 8.240 nan 0.000 0.488 127 K N -0.299 120.287 120.400 0.310 0.000 2.147 127 K HA 0.036 4.355 4.320 -0.002 0.000 0.205 127 K C -0.195 176.622 176.600 0.361 0.000 1.049 127 K CA 1.092 57.614 56.287 0.393 0.000 0.936 127 K CB 0.099 32.824 32.500 0.376 0.000 0.722 127 K HN 0.648 nan 8.250 nan 0.000 0.446 128 W N -0.608 120.744 121.300 0.086 0.000 3.573 128 W HA 0.452 5.111 4.660 -0.002 0.000 0.306 128 W C -2.110 174.448 176.519 0.065 0.000 1.227 128 W CA -0.928 56.456 57.345 0.065 0.000 1.212 128 W CB 1.356 30.855 29.460 0.066 0.000 1.331 128 W HN -0.142 nan 8.180 nan 0.000 0.524 129 A N 4.246 126.849 122.820 -0.361 0.000 2.381 129 A HA 0.724 5.043 4.320 -0.002 0.000 0.299 129 A C -2.136 175.096 177.584 -0.586 0.000 1.049 129 A CA -0.427 51.364 52.037 -0.411 0.000 0.715 129 A CB 1.481 20.355 19.000 -0.210 0.000 1.222 129 A HN 0.813 nan 8.150 nan 0.000 0.428 130 H N 0.408 119.034 119.070 -0.740 0.000 3.046 130 H HA 0.605 5.160 4.556 -0.002 0.000 0.363 130 H C -0.843 174.258 175.328 -0.379 0.000 1.203 130 H CA -0.408 55.251 56.048 -0.649 0.000 1.169 130 H CB 1.376 30.485 29.762 -1.090 0.000 1.851 130 H HN 0.741 nan 8.280 nan 0.000 0.546 131 R N 3.741 123.812 120.500 -0.716 0.000 2.338 131 R HA 0.478 4.817 4.340 -0.002 0.000 0.317 131 R C -1.036 175.104 176.300 -0.267 0.000 0.968 131 R CA -0.815 55.048 56.100 -0.394 0.000 0.849 131 R CB 0.968 31.075 30.300 -0.322 0.000 1.128 131 R HN 0.401 nan 8.270 nan 0.000 0.448 132 V N 6.389 126.287 119.914 -0.026 0.000 2.572 132 V HA 0.005 4.124 4.120 -0.002 0.000 0.291 132 V C 1.196 177.332 176.094 0.071 0.000 1.039 132 V CA 0.220 62.585 62.300 0.109 0.000 1.055 132 V CB 1.394 33.290 31.823 0.121 0.000 0.969 132 V HN 0.873 nan 8.190 nan 0.000 0.482 133 M N 3.167 122.854 119.600 0.144 0.000 2.514 133 M HA 0.361 4.840 4.480 -0.002 0.000 0.258 133 M C 0.536 176.860 176.300 0.041 0.000 1.159 133 M CA 0.521 55.878 55.300 0.094 0.000 1.116 133 M CB 0.388 33.069 32.600 0.135 0.000 1.333 133 M HN 0.715 nan 8.290 nan 0.000 0.487 134 A N -0.256 122.566 122.820 0.004 0.000 2.455 134 A HA 0.552 4.871 4.320 -0.002 0.000 0.300 134 A C 0.788 178.287 177.584 -0.140 0.000 1.040 134 A CA -0.453 51.469 52.037 -0.191 0.000 0.697 134 A CB 0.688 19.347 19.000 -0.570 0.000 1.265 134 A HN 0.192 nan 8.150 nan 0.000 0.407 135 T N 1.104 115.605 114.554 -0.089 0.000 2.778 135 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 135 T C 1.405 176.085 174.700 -0.033 0.000 1.050 135 T CA 2.482 64.562 62.100 -0.033 0.000 1.137 135 T CB -0.157 68.697 68.868 -0.023 0.000 0.860 135 T HN 0.792 nan 8.240 nan 0.000 0.468 136 E N 0.516 120.654 120.200 -0.103 0.000 2.204 136 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 136 E C 1.755 178.386 176.600 0.052 0.000 0.990 136 E CA 0.962 57.328 56.400 -0.057 0.000 0.821 136 E CB -0.335 29.304 29.700 -0.101 0.000 0.750 136 E HN 0.720 nan 8.360 nan 0.000 0.477 137 H N -0.562 118.538 119.070 0.050 0.000 2.548 137 H HA 0.123 4.678 4.556 -0.001 0.000 0.268 137 H C 1.698 177.068 175.328 0.070 0.000 0.975 137 H CA -0.027 56.058 56.048 0.063 0.000 1.195 137 H CB 0.130 29.942 29.762 0.082 0.000 1.397 137 H HN 0.094 nan 8.280 nan 0.000 0.572 138 I N 1.294 121.962 120.570 0.165 0.000 2.068 138 I HA -0.246 3.923 4.170 -0.002 0.000 0.238 138 I C -0.600 175.581 176.117 0.107 0.000 1.046 138 I CA 1.421 62.796 61.300 0.124 0.000 1.306 138 I CB -1.088 36.961 38.000 0.083 0.000 1.023 138 I HN 0.220 nan 8.210 nan 0.000 0.399 139 P HA -0.207 nan 4.420 nan 0.000 0.215 139 P C 1.287 178.625 177.300 0.064 0.000 1.157 139 P CA 1.756 64.892 63.100 0.061 0.000 0.874 139 P CB -0.237 31.491 31.700 0.047 0.000 0.790 140 R N -1.004 119.539 120.500 0.072 0.000 2.115 140 R HA -0.026 4.313 4.340 -0.002 0.000 0.230 140 R C 1.721 178.059 176.300 0.064 0.000 1.111 140 R CA 1.180 57.310 56.100 0.050 0.000 0.976 140 R CB -1.342 28.979 30.300 0.035 0.000 0.870 140 R HN 0.107 nan 8.270 nan 0.000 0.445 141 L N 0.924 122.218 121.223 0.117 0.000 2.131 141 L HA -0.004 4.335 4.340 -0.002 0.000 0.206 141 L C 2.383 179.387 176.870 0.223 0.000 1.087 141 L CA 0.924 55.882 54.840 0.196 0.000 0.767 141 L CB -0.311 41.892 42.059 0.239 0.000 0.917 141 L HN 0.000 nan 8.230 nan 0.000 0.441 142 V N -0.932 119.074 119.914 0.154 0.000 2.295 142 V HA -0.340 3.779 4.120 -0.002 0.000 0.246 142 V C 2.512 178.672 176.094 0.110 0.000 1.049 142 V CA 1.850 64.229 62.300 0.130 0.000 1.024 142 V CB -0.486 31.387 31.823 0.082 0.000 0.648 142 V HN 0.380 nan 8.190 nan 0.000 0.447 143 M N -0.436 119.209 119.600 0.074 0.000 2.132 143 M HA -0.166 4.313 4.480 -0.002 0.000 0.263 143 M C 2.200 178.516 176.300 0.027 0.000 1.065 143 M CA 1.759 57.084 55.300 0.041 0.000 1.122 143 M CB -0.645 31.968 32.600 0.020 0.000 1.365 143 M HN 0.347 nan 8.290 nan 0.000 0.411 144 Q N -0.816 118.992 119.800 0.013 0.000 2.096 144 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 144 Q C 1.908 177.883 176.000 -0.042 0.000 0.982 144 Q CA 1.901 57.651 55.803 -0.088 0.000 0.850 144 Q CB -0.206 28.412 28.738 -0.200 0.000 0.901 144 Q HN 0.609 nan 8.270 nan 0.000 0.422 145 A N 0.577 123.513 122.820 0.194 0.000 1.902 145 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 145 A C 1.958 179.658 177.584 0.194 0.000 1.181 145 A CA 1.375 53.627 52.037 0.357 0.000 0.623 145 A CB -0.626 18.624 19.000 0.416 0.000 0.818 145 A HN 0.473 nan 8.150 nan 0.000 0.443 146 I N -1.016 119.627 120.570 0.121 0.000 2.252 146 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 146 I C 2.748 178.896 176.117 0.053 0.000 1.102 146 I CA 1.177 62.525 61.300 0.081 0.000 1.385 146 I CB -0.305 37.728 38.000 0.056 0.000 1.064 146 I HN 0.274 nan 8.210 nan 0.000 0.414 147 R N 0.682 121.195 120.500 0.022 0.000 2.105 147 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 147 R C 2.409 178.708 176.300 -0.002 0.000 1.135 147 R CA 1.525 57.622 56.100 -0.006 0.000 0.967 147 R CB -0.476 29.799 30.300 -0.041 0.000 0.861 147 R HN 0.379 nan 8.270 nan 0.000 0.442 148 A N 1.130 123.952 122.820 0.004 0.000 1.898 148 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 148 A C 2.352 179.992 177.584 0.093 0.000 1.181 148 A CA 1.541 53.597 52.037 0.031 0.000 0.620 148 A CB -0.489 18.538 19.000 0.045 0.000 0.819 148 A HN 0.385 nan 8.150 nan 0.000 0.442 149 A N -0.364 122.526 122.820 0.117 0.000 1.898 149 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 149 A C 2.087 179.720 177.584 0.082 0.000 1.181 149 A CA 1.402 53.514 52.037 0.126 0.000 0.620 149 A CB -0.502 18.576 19.000 0.130 0.000 0.819 149 A HN 0.452 nan 8.150 nan 0.000 0.442 150 L N 0.554 121.810 121.223 0.056 0.000 2.313 150 L HA 0.005 4.344 4.340 -0.002 0.000 0.214 150 L C 1.319 178.201 176.870 0.021 0.000 1.119 150 L CA 0.445 55.305 54.840 0.033 0.000 0.809 150 L CB -0.311 41.761 42.059 0.021 0.000 0.933 150 L HN 0.475 nan 8.230 nan 0.000 0.449 151 S N 0.231 115.945 115.700 0.023 0.000 2.601 151 S HA 0.580 5.049 4.470 -0.002 0.000 0.271 151 S C 0.155 174.766 174.600 0.017 0.000 1.305 151 S CA -0.794 57.413 58.200 0.013 0.000 1.022 151 S CB 1.709 64.912 63.200 0.005 0.000 0.940 151 S HN 0.123 nan 8.310 nan 0.000 0.525 152 A N 3.136 125.960 122.820 0.008 0.000 2.450 152 A HA 0.549 4.868 4.320 -0.002 0.000 0.255 152 A C -2.038 175.551 177.584 0.009 0.000 1.096 152 A CA -1.379 50.660 52.037 0.004 0.000 0.778 152 A CB -0.661 18.337 19.000 -0.003 0.000 1.031 152 A HN 0.757 nan 8.150 nan 0.000 0.494 153 P HA 0.346 nan 4.420 nan 0.000 0.280 153 P C -0.474 176.829 177.300 0.006 0.000 1.244 153 P CA -0.505 62.588 63.100 -0.012 0.000 0.784 153 P CB 0.728 32.404 31.700 -0.041 0.000 0.913 154 R N 1.192 121.694 120.500 0.004 0.000 2.756 154 R HA 0.541 4.880 4.340 -0.002 0.000 0.264 154 R C 1.078 177.408 176.300 0.051 0.000 1.026 154 R CA 1.248 57.367 56.100 0.030 0.000 1.121 154 R CB -0.298 30.012 30.300 0.017 0.000 0.999 154 R HN 0.859 nan 8.270 nan 0.000 0.449 155 G N 1.598 110.467 108.800 0.114 0.000 2.451 155 G HA2 0.360 4.319 3.960 -0.002 0.000 0.292 155 G HA3 0.360 4.319 3.960 -0.002 0.000 0.292 155 G C -3.065 171.994 174.900 0.265 0.000 1.427 155 G CA -1.031 44.187 45.100 0.196 0.000 0.792 155 G HN 0.433 nan 8.290 nan 0.000 0.498 156 P HA 0.565 nan 4.420 nan 0.000 0.282 156 P C -0.739 176.780 177.300 0.366 0.000 1.249 156 P CA -0.462 62.882 63.100 0.407 0.000 0.806 156 P CB 2.070 34.072 31.700 0.503 0.000 0.984 157 V N 3.415 123.551 119.914 0.370 0.000 2.638 157 V HA 0.301 4.420 4.120 -0.002 0.000 0.306 157 V C -0.048 176.221 176.094 0.291 0.000 1.052 157 V CA -0.794 61.694 62.300 0.313 0.000 0.885 157 V CB 1.931 33.959 31.823 0.342 0.000 0.999 157 V HN 0.417 nan 8.190 nan 0.000 0.424 158 L N 5.420 126.734 121.223 0.151 0.000 2.272 158 L HA 0.576 4.915 4.340 -0.002 0.000 0.289 158 L C -0.759 176.094 176.870 -0.029 0.000 1.032 158 L CA 0.058 54.959 54.840 0.101 0.000 0.810 158 L CB 0.972 43.052 42.059 0.034 0.000 1.205 158 L HN 0.616 nan 8.230 nan 0.000 0.422 159 L N 5.284 126.524 121.223 0.027 0.000 2.318 159 L HA 0.384 4.723 4.340 -0.002 0.000 0.277 159 L C -0.861 175.991 176.870 -0.030 0.000 1.008 159 L CA -0.447 54.376 54.840 -0.028 0.000 0.846 159 L CB 1.217 43.307 42.059 0.052 0.000 1.220 159 L HN 0.634 nan 8.230 nan 0.000 0.423 160 D N 5.836 126.174 120.400 -0.102 0.000 2.316 160 D HA 0.266 4.905 4.640 -0.002 0.000 0.245 160 D C -0.799 175.468 176.300 -0.055 0.000 1.171 160 D CA -0.123 53.810 54.000 -0.113 0.000 0.856 160 D CB 1.078 41.752 40.800 -0.209 0.000 1.090 160 D HN 0.385 nan 8.370 nan 0.000 0.476 161 L N 6.354 127.569 121.223 -0.013 0.000 2.337 161 L HA 0.338 4.677 4.340 -0.002 0.000 0.269 161 L C -2.224 174.682 176.870 0.059 0.000 1.018 161 L CA -1.854 53.005 54.840 0.033 0.000 0.876 161 L CB 1.846 43.939 42.059 0.056 0.000 1.236 161 L HN 0.162 nan 8.230 nan 0.000 0.436 162 P HA -0.108 nan 4.420 nan 0.000 0.267 162 P C 0.020 177.451 177.300 0.218 0.000 1.200 162 P CA -0.111 63.058 63.100 0.115 0.000 0.772 162 P CB 0.603 32.345 31.700 0.071 0.000 0.855 163 W N 3.517 124.853 121.300 0.060 0.000 2.338 163 W HA -0.180 4.479 4.660 -0.000 0.000 0.304 163 W C 1.688 178.207 176.519 -0.001 0.000 1.212 163 W CA 1.797 59.166 57.345 0.039 0.000 1.264 163 W CB -1.070 28.403 29.460 0.022 0.000 1.142 163 W HN 0.415 nan 8.180 nan 0.000 0.512 164 D N 0.077 120.542 120.400 0.108 0.000 2.106 164 D HA -0.228 4.411 4.640 -0.002 0.000 0.191 164 D C 2.115 178.413 176.300 -0.003 0.000 0.997 164 D CA 2.279 56.259 54.000 -0.033 0.000 0.834 164 D CB -0.442 40.349 40.800 -0.014 0.000 0.956 164 D HN 0.002 nan 8.370 nan 0.000 0.448 165 I N 0.375 120.972 120.570 0.045 0.000 2.286 165 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 165 I C 2.519 178.670 176.117 0.055 0.000 1.115 165 I CA 0.728 62.050 61.300 0.038 0.000 1.392 165 I CB -0.990 37.037 38.000 0.046 0.000 1.065 165 I HN 0.185 nan 8.210 nan 0.000 0.418 166 L N -0.754 120.533 121.223 0.106 0.000 2.109 166 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 166 L C 2.589 179.522 176.870 0.104 0.000 1.086 166 L CA 0.982 55.897 54.840 0.125 0.000 0.760 166 L CB -0.312 41.862 42.059 0.191 0.000 0.910 166 L HN 0.166 nan 8.230 nan 0.000 0.437 167 M N -0.758 118.886 119.600 0.074 0.000 2.349 167 M HA -0.069 4.410 4.480 -0.002 0.000 0.266 167 M C 0.446 176.734 176.300 -0.021 0.000 1.076 167 M CA 0.574 55.877 55.300 0.004 0.000 1.126 167 M CB -0.400 32.111 32.600 -0.147 0.000 1.392 167 M HN 0.268 nan 8.290 nan 0.000 0.440 168 N N 1.586 120.272 118.700 -0.024 0.000 2.407 168 N HA -0.016 4.723 4.740 -0.002 0.000 0.250 168 N C -0.531 174.973 175.510 -0.009 0.000 1.236 168 N CA 0.368 53.401 53.050 -0.027 0.000 0.879 168 N CB 0.448 38.918 38.487 -0.028 0.000 1.088 168 N HN 0.250 nan 8.380 nan 0.000 0.450 169 Q N 1.711 121.503 119.800 -0.014 0.000 2.333 169 Q HA 0.500 4.839 4.340 -0.002 0.000 0.267 169 Q C -0.926 175.070 176.000 -0.006 0.000 1.012 169 Q CA -0.773 55.028 55.803 -0.004 0.000 0.824 169 Q CB 1.731 30.467 28.738 -0.003 0.000 1.290 169 Q HN 0.508 nan 8.270 nan 0.000 0.449 170 I N -2.278 118.292 120.570 0.000 0.000 3.002 170 I HA 0.468 4.637 4.170 -0.002 0.000 0.310 170 I C -0.479 175.640 176.117 0.004 0.000 1.087 170 I CA -1.206 60.093 61.300 -0.001 0.000 1.017 170 I CB 1.281 39.279 38.000 -0.004 0.000 1.226 170 I HN 0.295 nan 8.210 nan 0.000 0.443 171 D N 1.994 122.396 120.400 0.003 0.000 2.417 171 D HA 0.054 4.693 4.640 -0.002 0.000 0.250 171 D C 1.150 177.456 176.300 0.011 0.000 1.166 171 D CA 0.252 54.256 54.000 0.007 0.000 0.881 171 D CB 0.974 41.777 40.800 0.005 0.000 1.164 171 D HN 0.789 nan 8.370 nan 0.000 0.467 172 E N 2.165 122.373 120.200 0.015 0.000 2.268 172 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 172 E C 0.279 176.889 176.600 0.017 0.000 0.995 172 E CA 0.791 57.203 56.400 0.019 0.000 0.836 172 E CB 0.084 29.799 29.700 0.024 0.000 0.763 172 E HN 0.430 nan 8.360 nan 0.000 0.491 173 D N 0.952 121.361 120.400 0.014 0.000 2.340 173 D HA -0.026 4.613 4.640 -0.002 0.000 0.220 173 D C 1.754 178.062 176.300 0.013 0.000 1.039 173 D CA 0.921 54.929 54.000 0.013 0.000 0.866 173 D CB 0.497 41.303 40.800 0.011 0.000 0.913 173 D HN 0.317 nan 8.370 nan 0.000 0.523 174 S N -0.603 115.104 115.700 0.013 0.000 2.439 174 S HA 0.018 4.487 4.470 -0.002 0.000 0.224 174 S C 0.840 175.451 174.600 0.017 0.000 1.029 174 S CA -0.209 57.999 58.200 0.013 0.000 0.946 174 S CB 0.396 63.601 63.200 0.009 0.000 0.797 174 S HN 0.029 nan 8.310 nan 0.000 0.504 175 V N 2.874 122.799 119.914 0.020 0.000 2.487 175 V HA 0.657 4.776 4.120 -0.002 0.000 0.298 175 V C -0.811 175.298 176.094 0.025 0.000 1.028 175 V CA -1.575 60.741 62.300 0.026 0.000 0.860 175 V CB 1.406 33.247 31.823 0.031 0.000 0.991 175 V HN 0.501 nan 8.190 nan 0.000 0.427 176 I N 5.958 126.543 120.570 0.026 0.000 2.472 176 I HA 0.560 4.729 4.170 -0.002 0.000 0.290 176 I C -0.262 175.867 176.117 0.021 0.000 1.016 176 I CA -0.161 61.151 61.300 0.021 0.000 1.348 176 I CB 0.915 38.925 38.000 0.017 0.000 1.417 176 I HN 0.337 nan 8.210 nan 0.000 0.521 177 I N 6.635 127.214 120.570 0.016 0.000 2.337 177 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 177 I C -1.994 174.129 176.117 0.009 0.000 1.046 177 I CA -1.921 59.386 61.300 0.012 0.000 1.324 177 I CB -0.006 37.996 38.000 0.004 0.000 1.409 177 I HN 0.536 nan 8.210 nan 0.000 0.494 178 P HA 0.195 nan 4.420 nan 0.000 0.274 178 P C -0.476 176.825 177.300 0.002 0.000 1.231 178 P CA -0.364 62.740 63.100 0.006 0.000 0.790 178 P CB 1.331 33.035 31.700 0.007 0.000 0.951 179 D N 0.814 121.214 120.400 0.000 0.000 2.329 179 D HA 0.116 4.755 4.640 -0.002 0.000 0.246 179 D C 0.048 176.346 176.300 -0.003 0.000 1.111 179 D CA -0.162 53.836 54.000 -0.002 0.000 0.941 179 D CB 0.863 41.662 40.800 -0.002 0.000 1.169 179 D HN 0.200 nan 8.370 nan 0.000 0.441 180 L N 2.574 123.795 121.223 -0.004 0.000 2.462 180 L HA 0.092 4.431 4.340 -0.002 0.000 0.283 180 L C -0.664 176.201 176.870 -0.008 0.000 1.166 180 L CA -0.077 54.760 54.840 -0.005 0.000 0.964 180 L CB -0.132 41.924 42.059 -0.004 0.000 1.294 180 L HN 0.053 nan 8.230 nan 0.000 0.449 181 V N 6.579 126.488 119.914 -0.009 0.000 2.184 181 V HA 0.346 4.465 4.120 -0.002 0.000 0.262 181 V C -0.240 175.847 176.094 -0.011 0.000 1.209 181 V CA -0.381 61.913 62.300 -0.009 0.000 1.070 181 V CB 0.361 32.180 31.823 -0.007 0.000 1.244 181 V HN 0.597 nan 8.190 nan 0.000 0.477 182 L N 2.975 124.190 121.223 -0.012 0.000 2.476 182 L HA 0.594 4.933 4.340 -0.002 0.000 0.269 182 L C 0.054 176.913 176.870 -0.018 0.000 0.965 182 L CA 0.082 54.914 54.840 -0.014 0.000 0.845 182 L CB 2.277 44.327 42.059 -0.016 0.000 1.259 182 L HN 0.354 nan 8.230 nan 0.000 0.403 183 S N 3.186 118.882 115.700 -0.007 0.000 2.537 183 S HA 0.389 4.858 4.470 -0.002 0.000 0.286 183 S C 1.398 175.965 174.600 -0.055 0.000 1.299 183 S CA 0.328 58.525 58.200 -0.005 0.000 1.067 183 S CB 0.963 64.195 63.200 0.053 0.000 0.864 183 S HN 0.927 nan 8.310 nan 0.000 0.494 184 A N 5.125 127.848 122.820 -0.161 0.000 2.066 184 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 184 A C 0.743 178.182 177.584 -0.241 0.000 1.157 184 A CA 0.603 52.505 52.037 -0.225 0.000 0.670 184 A CB -0.425 18.394 19.000 -0.301 0.000 0.804 184 A HN 0.932 nan 8.150 nan 0.000 0.453 185 H N 0.506 119.570 119.070 -0.010 0.000 2.742 185 H HA 0.360 4.915 4.556 -0.002 0.000 0.302 185 H C 0.842 176.162 175.328 -0.014 0.000 1.069 185 H CA 0.113 56.153 56.048 -0.013 0.000 1.446 185 H CB 0.445 30.199 29.762 -0.013 0.000 1.462 185 H HN 0.275 nan 8.280 nan 0.000 0.499 186 G N 1.447 110.296 108.800 0.082 0.000 2.572 186 G HA2 0.370 4.329 3.960 -0.002 0.000 0.261 186 G HA3 0.370 4.329 3.960 -0.002 0.000 0.261 186 G C -0.004 174.919 174.900 0.038 0.000 1.197 186 G CA -0.297 44.827 45.100 0.041 0.000 0.870 186 G HN 0.788 nan 8.290 nan 0.000 0.548 187 A N 0.520 123.351 122.820 0.019 0.000 2.462 187 A HA 0.569 4.888 4.320 -0.002 0.000 0.243 187 A C 0.869 178.452 177.584 -0.002 0.000 1.076 187 A CA -0.176 51.867 52.037 0.008 0.000 0.773 187 A CB 0.189 19.192 19.000 0.004 0.000 1.010 187 A HN 0.942 nan 8.150 nan 0.000 0.493 188 R N 1.707 122.201 120.500 -0.009 0.000 2.787 188 R HA 0.727 5.066 4.340 -0.002 0.000 0.271 188 R C -2.955 173.334 176.300 -0.018 0.000 0.993 188 R CA -1.800 54.288 56.100 -0.020 0.000 0.993 188 R CB 0.093 30.376 30.300 -0.028 0.000 1.155 188 R HN 0.386 nan 8.270 nan 0.000 0.486 189 P HA -0.039 nan 4.420 nan 0.000 0.270 189 P C -0.903 176.391 177.300 -0.010 0.000 1.223 189 P CA -0.194 62.898 63.100 -0.015 0.000 0.785 189 P CB 0.408 32.097 31.700 -0.019 0.000 0.923 190 D N 1.716 122.114 120.400 -0.004 0.000 2.424 190 D HA -0.007 4.632 4.640 -0.002 0.000 0.244 190 D C -1.430 174.871 176.300 0.002 0.000 1.134 190 D CA -1.437 52.562 54.000 -0.001 0.000 0.881 190 D CB 0.686 41.487 40.800 0.002 0.000 1.191 190 D HN 0.087 nan 8.370 nan 0.000 0.445 191 P HA -0.195 nan 4.420 nan 0.000 0.218 191 P C 0.861 178.169 177.300 0.013 0.000 1.152 191 P CA 1.815 64.920 63.100 0.008 0.000 0.857 191 P CB 0.144 31.848 31.700 0.007 0.000 0.787 192 A N -0.467 122.359 122.820 0.011 0.000 1.898 192 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 192 A C 2.046 179.640 177.584 0.018 0.000 1.181 192 A CA 1.901 53.946 52.037 0.014 0.000 0.620 192 A CB -1.243 17.764 19.000 0.010 0.000 0.819 192 A HN 0.092 nan 8.150 nan 0.000 0.442 193 D N -0.431 119.978 120.400 0.015 0.000 2.117 193 D HA -0.109 4.530 4.640 -0.002 0.000 0.198 193 D C 1.845 178.160 176.300 0.024 0.000 0.982 193 D CA 1.053 55.063 54.000 0.018 0.000 0.828 193 D CB -0.319 40.488 40.800 0.013 0.000 0.967 193 D HN 0.322 nan 8.370 nan 0.000 0.464 194 L N 1.108 122.343 121.223 0.019 0.000 2.046 194 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 194 L C 1.459 178.363 176.870 0.056 0.000 1.077 194 L CA 1.712 56.567 54.840 0.024 0.000 0.747 194 L CB -0.279 41.785 42.059 0.009 0.000 0.896 194 L HN -0.173 nan 8.230 nan 0.000 0.432 195 D N -1.214 119.216 120.400 0.050 0.000 2.144 195 D HA -0.218 4.421 4.640 -0.002 0.000 0.200 195 D C 2.087 178.422 176.300 0.058 0.000 0.978 195 D CA 0.981 55.016 54.000 0.059 0.000 0.833 195 D CB -0.025 40.797 40.800 0.037 0.000 0.961 195 D HN 0.456 nan 8.370 nan 0.000 0.470 196 Q N -0.091 119.738 119.800 0.047 0.000 2.119 196 Q HA -0.085 4.254 4.340 -0.002 0.000 0.201 196 Q C 2.004 178.045 176.000 0.067 0.000 0.972 196 Q CA 1.236 57.066 55.803 0.045 0.000 0.847 196 Q CB 0.002 28.761 28.738 0.034 0.000 0.903 196 Q HN 0.228 nan 8.270 nan 0.000 0.433 197 A N 0.775 123.642 122.820 0.079 0.000 1.877 197 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 197 A C 2.023 179.712 177.584 0.175 0.000 1.186 197 A CA 1.166 53.266 52.037 0.105 0.000 0.620 197 A CB -0.714 18.335 19.000 0.082 0.000 0.822 197 A HN 0.420 nan 8.150 nan 0.000 0.443 198 L N -0.828 120.525 121.223 0.216 0.000 2.093 198 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 198 L C 3.084 180.100 176.870 0.242 0.000 1.085 198 L CA 0.973 56.046 54.840 0.388 0.000 0.755 198 L CB -0.565 41.747 42.059 0.422 0.000 0.904 198 L HN 0.437 nan 8.230 nan 0.000 0.435 199 A N 0.162 123.043 122.820 0.100 0.000 1.933 199 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 199 A C 2.257 179.860 177.584 0.031 0.000 1.175 199 A CA 1.417 53.461 52.037 0.012 0.000 0.628 199 A CB -0.641 18.362 19.000 0.004 0.000 0.814 199 A HN 0.364 nan 8.150 nan 0.000 0.444 200 L N -1.339 119.929 121.223 0.075 0.000 2.093 200 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 200 L C 2.506 179.444 176.870 0.114 0.000 1.085 200 L CA 0.844 55.729 54.840 0.075 0.000 0.755 200 L CB -0.406 41.699 42.059 0.076 0.000 0.904 200 L HN 0.416 nan 8.230 nan 0.000 0.435 201 L N 0.027 121.374 121.223 0.206 0.000 2.093 201 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 201 L C 2.717 179.803 176.870 0.359 0.000 1.085 201 L CA 1.569 56.598 54.840 0.315 0.000 0.755 201 L CB -0.492 41.845 42.059 0.463 0.000 0.904 201 L HN 0.116 nan 8.230 nan 0.000 0.435 202 R N -0.481 120.146 120.500 0.212 0.000 2.090 202 R HA -0.181 4.158 4.340 -0.002 0.000 0.228 202 R C 2.355 178.647 176.300 -0.014 0.000 1.110 202 R CA 1.529 57.603 56.100 -0.044 0.000 0.973 202 R CB -0.158 29.840 30.300 -0.503 0.000 0.869 202 R HN 0.309 nan 8.270 nan 0.000 0.440 203 K N 0.300 120.694 120.400 -0.010 0.000 2.217 203 K HA 0.058 4.377 4.320 -0.002 0.000 0.202 203 K C 0.059 176.657 176.600 -0.004 0.000 1.051 203 K CA 0.634 56.911 56.287 -0.016 0.000 0.952 203 K CB 0.028 32.518 32.500 -0.017 0.000 0.736 203 K HN 0.207 nan 8.250 nan 0.000 0.453 204 A N 1.544 124.376 122.820 0.021 0.000 2.511 204 A HA 0.011 4.330 4.320 -0.002 0.000 0.242 204 A C 0.393 177.945 177.584 -0.052 0.000 1.069 204 A CA -0.043 51.988 52.037 -0.010 0.000 0.763 204 A CB 0.360 19.370 19.000 0.017 0.000 1.001 204 A HN 0.441 nan 8.150 nan 0.000 0.498 205 E N 1.020 121.146 120.200 -0.123 0.000 2.140 205 E HA -0.009 4.340 4.350 -0.002 0.000 0.191 205 E C 0.218 176.573 176.600 -0.408 0.000 0.973 205 E CA 0.643 56.935 56.400 -0.181 0.000 0.829 205 E CB 0.172 29.778 29.700 -0.157 0.000 0.781 205 E HN 0.659 nan 8.360 nan 0.000 0.466 206 R N 1.271 121.423 120.500 -0.580 0.000 2.681 206 R HA 0.229 4.568 4.340 -0.002 0.000 0.277 206 R C -2.633 173.323 176.300 -0.574 0.000 1.563 206 R CA -1.450 53.866 56.100 -1.306 0.000 1.673 206 R CB 1.302 30.652 30.300 -1.583 0.000 1.258 206 R HN 0.051 nan 8.270 nan 0.000 0.650 207 P HA 0.246 nan 4.420 nan 0.000 0.281 207 P C -0.428 177.107 177.300 0.392 0.000 1.249 207 P CA -0.366 62.815 63.100 0.135 0.000 0.810 207 P CB 1.914 33.699 31.700 0.142 0.000 1.008 208 V N 3.442 123.526 119.914 0.283 0.000 2.888 208 V HA 0.394 4.513 4.120 -0.002 0.000 0.309 208 V C 0.032 176.249 176.094 0.204 0.000 1.114 208 V CA -0.692 61.796 62.300 0.313 0.000 0.940 208 V CB 2.221 34.218 31.823 0.290 0.000 1.021 208 V HN 0.372 nan 8.190 nan 0.000 0.426 209 I N 3.988 124.684 120.570 0.210 0.000 2.412 209 I HA 0.597 4.766 4.170 -0.002 0.000 0.296 209 I C -0.760 175.455 176.117 0.164 0.000 0.987 209 I CA -0.850 60.545 61.300 0.159 0.000 1.180 209 I CB 1.968 40.056 38.000 0.148 0.000 1.340 209 I HN 0.217 nan 8.210 nan 0.000 0.455 210 V N 7.035 127.001 119.914 0.088 0.000 2.443 210 V HA 0.422 4.541 4.120 -0.002 0.000 0.293 210 V C -0.110 175.992 176.094 0.015 0.000 1.021 210 V CA -0.528 61.805 62.300 0.054 0.000 0.848 210 V CB 1.713 33.516 31.823 -0.034 0.000 0.998 210 V HN 0.473 nan 8.190 nan 0.000 0.424 211 L N 4.069 125.306 121.223 0.023 0.000 2.343 211 L HA 0.851 5.190 4.340 -0.002 0.000 0.275 211 L C 0.920 177.776 176.870 -0.023 0.000 1.056 211 L CA -0.091 54.750 54.840 0.001 0.000 0.804 211 L CB 1.512 43.579 42.059 0.013 0.000 1.203 211 L HN 0.740 nan 8.230 nan 0.000 0.440 212 G N -0.336 108.441 108.800 -0.038 0.000 3.107 212 G HA2 0.339 4.298 3.960 -0.002 0.000 0.232 212 G HA3 0.339 4.298 3.960 -0.002 0.000 0.232 212 G C 0.744 175.615 174.900 -0.048 0.000 1.339 212 G CA 0.297 45.364 45.100 -0.056 0.000 1.033 212 G HN 0.633 nan 8.290 nan 0.000 0.567 213 S N -0.745 114.913 115.700 -0.069 0.000 2.382 213 S HA -0.102 4.367 4.470 -0.002 0.000 0.228 213 S C 1.627 176.198 174.600 -0.050 0.000 1.027 213 S CA 1.728 59.889 58.200 -0.065 0.000 0.991 213 S CB -0.252 62.891 63.200 -0.096 0.000 0.823 213 S HN 0.486 nan 8.310 nan 0.000 0.469 214 E N 1.773 121.944 120.200 -0.049 0.000 2.265 214 E HA 0.008 4.357 4.350 -0.002 0.000 0.196 214 E C 2.272 178.854 176.600 -0.030 0.000 0.996 214 E CA 0.984 57.361 56.400 -0.038 0.000 0.832 214 E CB -0.526 29.152 29.700 -0.037 0.000 0.756 214 E HN 0.730 nan 8.360 nan 0.000 0.491 215 A N 0.624 123.427 122.820 -0.028 0.000 1.930 215 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 215 A C 2.459 180.032 177.584 -0.018 0.000 1.175 215 A CA 1.350 53.374 52.037 -0.021 0.000 0.627 215 A CB -0.218 18.773 19.000 -0.014 0.000 0.815 215 A HN 0.121 nan 8.150 nan 0.000 0.443 216 S N -0.608 115.079 115.700 -0.020 0.000 2.387 216 S HA -0.068 4.401 4.470 -0.002 0.000 0.226 216 S C 2.137 176.720 174.600 -0.027 0.000 1.026 216 S CA 0.662 58.850 58.200 -0.020 0.000 0.972 216 S CB -0.220 62.968 63.200 -0.019 0.000 0.814 216 S HN 0.502 nan 8.310 nan 0.000 0.477 217 R N 1.265 121.747 120.500 -0.029 0.000 2.096 217 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 217 R C 2.504 178.787 176.300 -0.028 0.000 1.127 217 R CA 1.834 57.917 56.100 -0.029 0.000 0.968 217 R CB -1.671 28.614 30.300 -0.025 0.000 0.861 217 R HN 0.643 nan 8.270 nan 0.000 0.440 218 T N -2.254 112.285 114.554 -0.025 0.000 3.035 218 T HA 0.281 4.630 4.350 -0.002 0.000 0.259 218 T C 1.130 175.816 174.700 -0.023 0.000 1.078 218 T CA 0.586 62.672 62.100 -0.024 0.000 1.132 218 T CB 0.038 68.895 68.868 -0.019 0.000 0.900 218 T HN 0.288 nan 8.240 nan 0.000 0.480 219 A N 2.073 124.880 122.820 -0.021 0.000 2.687 219 A HA -0.163 4.156 4.320 -0.002 0.000 0.299 219 A C 0.654 178.231 177.584 -0.012 0.000 1.497 219 A CA 0.406 52.432 52.037 -0.018 0.000 0.751 219 A CB -1.949 17.036 19.000 -0.024 0.000 1.048 219 A HN 0.538 nan 8.150 nan 0.000 0.464 220 R N -0.052 120.444 120.500 -0.007 0.000 3.710 220 R HA 0.153 4.492 4.340 -0.002 0.000 0.201 220 R C 1.059 177.361 176.300 0.003 0.000 1.641 220 R CA 0.300 56.400 56.100 -0.000 0.000 1.390 220 R CB -0.147 30.154 30.300 0.001 0.000 1.341 220 R HN 0.714 nan 8.270 nan 0.000 0.728 221 K N 0.069 120.470 120.400 0.000 0.000 2.062 221 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 221 K C 1.528 178.131 176.600 0.005 0.000 1.051 221 K CA 1.469 57.757 56.287 0.000 0.000 0.941 221 K CB 0.198 32.694 32.500 -0.006 0.000 0.719 221 K HN 0.195 nan 8.250 nan 0.000 0.440 222 T N 1.158 115.716 114.554 0.005 0.000 2.777 222 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 222 T C 2.023 176.734 174.700 0.017 0.000 1.040 222 T CA 1.281 63.386 62.100 0.008 0.000 1.141 222 T CB -0.222 68.650 68.868 0.007 0.000 0.868 222 T HN 0.299 nan 8.240 nan 0.000 0.444 223 A N 1.380 124.213 122.820 0.021 0.000 1.877 223 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 223 A C 2.245 179.866 177.584 0.061 0.000 1.186 223 A CA 1.270 53.325 52.037 0.029 0.000 0.620 223 A CB -0.871 18.136 19.000 0.012 0.000 0.822 223 A HN 0.396 nan 8.150 nan 0.000 0.443 224 L N -0.285 120.972 121.223 0.056 0.000 2.042 224 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 224 L C 2.620 179.540 176.870 0.083 0.000 1.076 224 L CA 2.523 57.422 54.840 0.099 0.000 0.749 224 L CB -0.674 41.420 42.059 0.058 0.000 0.893 224 L HN 0.338 nan 8.230 nan 0.000 0.432 225 S N -1.149 114.569 115.700 0.030 0.000 2.382 225 S HA -0.141 4.329 4.470 -0.002 0.000 0.228 225 S C 2.097 176.691 174.600 -0.011 0.000 1.027 225 S CA 1.107 59.305 58.200 -0.005 0.000 0.991 225 S CB -0.363 62.829 63.200 -0.013 0.000 0.823 225 S HN 0.647 nan 8.310 nan 0.000 0.469 226 A N 0.323 123.155 122.820 0.020 0.000 1.898 226 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 226 A C 1.978 179.576 177.584 0.023 0.000 1.181 226 A CA 1.387 53.434 52.037 0.018 0.000 0.620 226 A CB -0.968 18.053 19.000 0.034 0.000 0.819 226 A HN 0.706 nan 8.150 nan 0.000 0.442 227 F N 0.419 120.312 119.950 -0.096 0.000 2.146 227 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 227 F C 2.097 177.784 175.800 -0.188 0.000 1.096 227 F CA 1.794 59.707 58.000 -0.145 0.000 1.275 227 F CB -0.001 38.929 39.000 -0.118 0.000 1.008 227 F HN 0.036 nan 8.300 nan 0.000 0.480 228 V N 0.702 120.404 119.914 -0.353 0.000 2.307 228 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 228 V C 2.746 178.637 176.094 -0.338 0.000 1.045 228 V CA 1.728 63.767 62.300 -0.435 0.000 1.024 228 V CB -1.361 30.336 31.823 -0.210 0.000 0.651 228 V HN 0.486 nan 8.190 nan 0.000 0.449 229 A N -0.132 122.561 122.820 -0.211 0.000 1.972 229 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 229 A C 2.346 179.827 177.584 -0.171 0.000 1.169 229 A CA 1.920 53.865 52.037 -0.154 0.000 0.635 229 A CB -0.582 18.363 19.000 -0.092 0.000 0.810 229 A HN 0.558 nan 8.150 nan 0.000 0.446 230 A N -0.560 122.124 122.820 -0.228 0.000 1.970 230 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 230 A C 2.329 179.669 177.584 -0.407 0.000 1.170 230 A CA 2.147 54.045 52.037 -0.232 0.000 0.645 230 A CB -0.838 18.048 19.000 -0.191 0.000 0.816 230 A HN 0.678 nan 8.150 nan 0.000 0.447 231 T N -4.854 109.309 114.554 -0.652 0.000 3.040 231 T HA 0.381 4.730 4.350 -0.002 0.000 0.252 231 T C 1.513 176.030 174.700 -0.305 0.000 1.064 231 T CA 1.149 62.778 62.100 -0.786 0.000 1.110 231 T CB -0.148 67.985 68.868 -1.226 0.000 0.921 231 T HN 1.626 nan 8.240 nan 0.000 0.480 232 G N 1.167 109.806 108.800 -0.268 0.000 2.160 232 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.251 232 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.251 232 G C 0.023 174.875 174.900 -0.079 0.000 1.008 232 G CA 0.086 45.112 45.100 -0.125 0.000 0.724 232 G HN 0.734 nan 8.290 nan 0.000 0.514 233 V N 2.583 122.404 119.914 -0.156 0.000 2.461 233 V HA 0.418 4.537 4.120 -0.002 0.000 0.275 233 V C -1.029 175.029 176.094 -0.060 0.000 1.047 233 V CA -1.423 60.852 62.300 -0.040 0.000 0.955 233 V CB 1.410 33.186 31.823 -0.077 0.000 0.988 233 V HN 0.246 nan 8.190 nan 0.000 0.471 234 P HA 0.172 nan 4.420 nan 0.000 0.269 234 P C -0.908 176.351 177.300 -0.068 0.000 1.209 234 P CA 0.036 63.068 63.100 -0.115 0.000 0.776 234 P CB 0.987 32.571 31.700 -0.194 0.000 0.876 235 V N 3.201 122.994 119.914 -0.202 0.000 2.540 235 V HA 0.437 4.556 4.120 -0.002 0.000 0.302 235 V C -0.006 175.917 176.094 -0.285 0.000 1.035 235 V CA -0.382 61.849 62.300 -0.114 0.000 0.873 235 V CB 1.035 32.812 31.823 -0.078 0.000 0.992 235 V HN 0.387 nan 8.190 nan 0.000 0.428 236 F N 1.802 121.720 119.950 -0.053 0.000 2.572 236 F HA 0.940 5.466 4.527 -0.002 0.000 0.342 236 F C 0.472 176.239 175.800 -0.055 0.000 1.064 236 F CA -0.523 57.438 58.000 -0.066 0.000 1.008 236 F CB 2.037 40.981 39.000 -0.094 0.000 1.303 236 F HN 0.661 nan 8.300 nan 0.000 0.492 237 A N 0.447 123.359 122.820 0.153 0.000 2.604 237 A HA 0.533 4.852 4.320 -0.002 0.000 0.295 237 A C -1.588 176.010 177.584 0.023 0.000 1.067 237 A CA -0.885 51.188 52.037 0.061 0.000 0.683 237 A CB 1.006 20.029 19.000 0.039 0.000 1.281 237 A HN 0.673 nan 8.150 nan 0.000 0.407 238 D N 0.172 120.553 120.400 -0.031 0.000 2.393 238 D HA 0.183 4.822 4.640 -0.002 0.000 0.250 238 D C 0.800 177.110 176.300 0.016 0.000 1.288 238 D CA -0.082 53.850 54.000 -0.113 0.000 0.995 238 D CB -0.034 40.673 40.800 -0.154 0.000 1.095 238 D HN 0.432 nan 8.370 nan 0.000 0.523 239 Y N -0.854 119.517 120.300 0.118 0.000 2.102 239 Y HA -0.153 4.395 4.550 -0.002 0.000 0.280 239 Y C 2.467 178.473 175.900 0.177 0.000 1.178 239 Y CA 1.840 60.084 58.100 0.240 0.000 1.146 239 Y CB -0.918 37.623 38.460 0.136 0.000 0.968 239 Y HN 0.503 nan 8.280 nan 0.000 0.504 240 E N -0.402 119.901 120.200 0.171 0.000 2.274 240 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 240 E C 2.284 178.919 176.600 0.058 0.000 0.996 240 E CA 0.986 57.422 56.400 0.060 0.000 0.840 240 E CB -0.487 29.195 29.700 -0.031 0.000 0.772 240 E HN 0.389 nan 8.360 nan 0.000 0.491 241 G N -0.236 108.601 108.800 0.061 0.000 3.042 241 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.212 241 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.212 241 G C 1.252 176.187 174.900 0.057 0.000 1.166 241 G CA 0.196 45.319 45.100 0.038 0.000 0.767 241 G HN 0.280 nan 8.290 nan 0.000 0.546 242 L N 2.234 123.524 121.223 0.112 0.000 2.012 242 L HA -0.104 4.235 4.340 -0.002 0.000 0.210 242 L C 2.988 179.885 176.870 0.045 0.000 1.073 242 L CA 2.662 57.553 54.840 0.084 0.000 0.748 242 L CB -0.661 41.472 42.059 0.122 0.000 0.891 242 L HN 0.268 nan 8.230 nan 0.000 0.431 243 S N -1.653 114.091 115.700 0.074 0.000 2.469 243 S HA -0.185 4.284 4.470 -0.002 0.000 0.238 243 S C 1.805 176.411 174.600 0.010 0.000 0.998 243 S CA 1.177 59.401 58.200 0.040 0.000 0.957 243 S CB -0.622 62.609 63.200 0.051 0.000 0.764 243 S HN 0.426 nan 8.310 nan 0.000 0.514 244 M N 0.909 120.515 119.600 0.010 0.000 2.630 244 M HA 0.262 4.742 4.480 -0.002 0.000 0.254 244 M C 1.406 177.697 176.300 -0.015 0.000 1.092 244 M CA 0.650 55.948 55.300 -0.002 0.000 1.087 244 M CB -1.039 31.562 32.600 0.002 0.000 1.453 244 M HN 0.415 nan 8.290 nan 0.000 0.509 245 L N -1.571 119.638 121.223 -0.024 0.000 2.567 245 L HA 0.042 4.381 4.340 -0.002 0.000 0.225 245 L C 2.065 178.901 176.870 -0.056 0.000 1.119 245 L CA 0.035 54.845 54.840 -0.051 0.000 0.871 245 L CB -0.374 41.642 42.059 -0.072 0.000 1.036 245 L HN 0.140 nan 8.230 nan 0.000 0.459 246 S N 0.587 116.263 115.700 -0.041 0.000 2.423 246 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 246 S C 1.912 176.486 174.600 -0.043 0.000 1.014 246 S CA 1.242 59.416 58.200 -0.043 0.000 0.965 246 S CB -0.110 63.073 63.200 -0.030 0.000 0.785 246 S HN 0.594 nan 8.310 nan 0.000 0.495 247 G N 0.431 109.209 108.800 -0.037 0.000 2.939 247 G HA2 0.287 4.246 3.960 -0.002 0.000 0.210 247 G HA3 0.287 4.246 3.960 -0.002 0.000 0.210 247 G C 0.283 175.158 174.900 -0.042 0.000 1.160 247 G CA -0.255 44.824 45.100 -0.035 0.000 0.770 247 G HN 0.313 nan 8.290 nan 0.000 0.543 248 L N 2.002 123.193 121.223 -0.053 0.000 2.371 248 L HA 0.290 4.629 4.340 -0.002 0.000 0.272 248 L C -1.727 175.098 176.870 -0.075 0.000 1.124 248 L CA -1.972 52.828 54.840 -0.065 0.000 0.816 248 L CB 0.974 42.986 42.059 -0.077 0.000 1.129 248 L HN -0.064 nan 8.230 nan 0.000 0.448 249 P HA -0.067 nan 4.420 nan 0.000 0.266 249 P C -0.350 176.892 177.300 -0.096 0.000 1.186 249 P CA -0.032 63.020 63.100 -0.080 0.000 0.767 249 P CB 0.555 32.207 31.700 -0.079 0.000 0.820 250 D N 2.444 122.789 120.400 -0.091 0.000 2.117 250 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 250 D C 1.845 178.072 176.300 -0.121 0.000 0.987 250 D CA 1.778 55.716 54.000 -0.104 0.000 0.829 250 D CB -0.840 39.906 40.800 -0.090 0.000 0.961 250 D HN 0.443 nan 8.370 nan 0.000 0.460 251 A N 0.916 123.671 122.820 -0.110 0.000 2.121 251 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 251 A C 1.910 179.404 177.584 -0.151 0.000 1.154 251 A CA 0.954 52.920 52.037 -0.118 0.000 0.679 251 A CB -0.349 18.596 19.000 -0.091 0.000 0.795 251 A HN 0.112 nan 8.150 nan 0.000 0.458 252 M N -0.523 118.984 119.600 -0.154 0.000 2.431 252 M HA 0.217 4.696 4.480 -0.002 0.000 0.237 252 M C 0.006 176.168 176.300 -0.231 0.000 1.130 252 M CA 0.296 55.489 55.300 -0.178 0.000 1.002 252 M CB -0.452 32.058 32.600 -0.151 0.000 1.524 252 M HN 0.175 nan 8.290 nan 0.000 0.482 253 R N 0.501 120.856 120.500 -0.243 0.000 2.207 253 R HA 0.434 4.773 4.340 -0.002 0.000 0.334 253 R C 1.254 177.296 176.300 -0.430 0.000 1.013 253 R CA -0.186 55.738 56.100 -0.294 0.000 0.858 253 R CB 1.002 31.177 30.300 -0.208 0.000 1.094 253 R HN 0.238 nan 8.270 nan 0.000 0.457 254 G N 1.641 109.986 108.800 -0.760 0.000 2.662 254 G HA2 0.260 4.219 3.960 -0.002 0.000 0.212 254 G HA3 0.260 4.219 3.960 -0.002 0.000 0.212 254 G C 0.756 175.269 174.900 -0.645 0.000 1.141 254 G CA 0.577 44.929 45.100 -1.247 0.000 0.797 254 G HN 0.912 nan 8.290 nan 0.000 0.531 255 G N -0.185 108.372 108.800 -0.405 0.000 2.499 255 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.232 255 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.232 255 G C -0.068 174.850 174.900 0.030 0.000 1.251 255 G CA -0.317 44.708 45.100 -0.125 0.000 0.917 255 G HN 0.559 nan 8.290 nan 0.000 0.580 256 L N 1.212 122.494 121.223 0.098 0.000 2.456 256 L HA 0.266 4.605 4.340 -0.002 0.000 0.272 256 L C 2.400 179.398 176.870 0.213 0.000 1.189 256 L CA 0.127 55.045 54.840 0.129 0.000 0.846 256 L CB 1.198 43.326 42.059 0.115 0.000 1.111 256 L HN 0.920 nan 8.230 nan 0.000 0.475 257 V N 0.009 119.984 119.914 0.102 0.000 2.568 257 V HA -0.290 3.829 4.120 -0.002 0.000 0.253 257 V C 2.146 178.191 176.094 -0.082 0.000 1.072 257 V CA 1.758 64.043 62.300 -0.026 0.000 1.084 257 V CB -1.300 30.455 31.823 -0.114 0.000 0.676 257 V HN 1.070 nan 8.190 nan 0.000 0.469 258 Q N 1.463 121.253 119.800 -0.016 0.000 2.248 258 Q HA -0.305 4.034 4.340 -0.002 0.000 0.208 258 Q C 1.840 177.888 176.000 0.081 0.000 0.984 258 Q CA 2.363 58.176 55.803 0.017 0.000 0.875 258 Q CB -1.124 27.635 28.738 0.036 0.000 0.910 258 Q HN 0.796 nan 8.270 nan 0.000 0.433 259 N N 0.097 118.873 118.700 0.126 0.000 2.364 259 N HA -0.074 4.665 4.740 -0.002 0.000 0.183 259 N C 1.089 176.707 175.510 0.181 0.000 1.022 259 N CA 0.310 53.501 53.050 0.235 0.000 0.883 259 N CB 0.040 38.761 38.487 0.390 0.000 0.965 259 N HN 0.153 nan 8.380 nan 0.000 0.438 260 L N 0.247 121.349 121.223 -0.200 0.000 2.456 260 L HA -0.132 4.207 4.340 -0.002 0.000 0.224 260 L C 1.709 178.580 176.870 0.001 0.000 1.148 260 L CA 1.160 55.709 54.840 -0.485 0.000 0.825 260 L CB -1.404 40.250 42.059 -0.676 0.000 0.937 260 L HN 0.293 nan 8.230 nan 0.000 0.450 261 Y N 1.341 121.657 120.300 0.026 0.000 2.128 261 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 261 Y C 2.713 178.697 175.900 0.139 0.000 1.154 261 Y CA 2.024 60.161 58.100 0.062 0.000 1.149 261 Y CB -0.044 38.444 38.460 0.047 0.000 0.976 261 Y HN 0.317 nan 8.280 nan 0.000 0.505 262 S N -1.061 114.821 115.700 0.303 0.000 2.603 262 S HA -0.041 4.428 4.470 -0.002 0.000 0.220 262 S C 1.606 176.291 174.600 0.141 0.000 0.967 262 S CA 0.058 58.362 58.200 0.172 0.000 0.920 262 S CB -1.260 62.058 63.200 0.197 0.000 0.773 262 S HN 0.436 nan 8.310 nan 0.000 0.529 263 F N 1.892 121.837 119.950 -0.009 0.000 2.259 263 F HA 0.105 4.631 4.527 -0.002 0.000 0.298 263 F C 2.772 178.573 175.800 0.001 0.000 1.088 263 F CA 0.661 58.680 58.000 0.032 0.000 1.358 263 F CB -0.342 38.696 39.000 0.063 0.000 1.040 263 F HN 0.356 nan 8.300 nan 0.000 0.505 264 A N -0.026 122.857 122.820 0.105 0.000 1.877 264 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 264 A C 2.259 179.838 177.584 -0.008 0.000 1.186 264 A CA 1.312 53.358 52.037 0.014 0.000 0.620 264 A CB -0.439 18.520 19.000 -0.069 0.000 0.822 264 A HN 0.093 nan 8.150 nan 0.000 0.443 265 K N -0.266 120.115 120.400 -0.032 0.000 2.147 265 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 265 K C 1.738 178.329 176.600 -0.015 0.000 1.049 265 K CA 1.224 57.495 56.287 -0.026 0.000 0.936 265 K CB -0.387 32.097 32.500 -0.027 0.000 0.722 265 K HN 0.440 nan 8.250 nan 0.000 0.446 266 A N 0.984 123.792 122.820 -0.021 0.000 2.302 266 A HA 0.030 4.349 4.320 -0.002 0.000 0.219 266 A C -0.352 177.229 177.584 -0.004 0.000 1.243 266 A CA 0.167 52.185 52.037 -0.032 0.000 0.856 266 A CB -0.103 18.840 19.000 -0.095 0.000 0.893 266 A HN 0.324 nan 8.150 nan 0.000 0.491 267 D N -2.248 118.161 120.400 0.015 0.000 2.751 267 D HA -0.216 4.423 4.640 -0.002 0.000 0.233 267 D C 0.634 176.969 176.300 0.058 0.000 1.149 267 D CA 1.153 55.170 54.000 0.028 0.000 0.682 267 D CB -0.992 39.816 40.800 0.015 0.000 1.068 267 D HN 0.593 nan 8.370 nan 0.000 0.429 268 A N -0.766 122.120 122.820 0.110 0.000 2.589 268 A HA 0.630 4.949 4.320 -0.002 0.000 0.283 268 A C 0.999 178.835 177.584 0.421 0.000 1.187 268 A CA 0.448 52.630 52.037 0.242 0.000 0.957 268 A CB 0.474 19.598 19.000 0.206 0.000 1.175 268 A HN 0.479 nan 8.150 nan 0.000 0.532 269 A N 1.718 124.692 122.820 0.256 0.000 2.566 269 A HA 0.458 4.777 4.320 -0.002 0.000 0.245 269 A C -2.315 175.340 177.584 0.117 0.000 1.056 269 A CA -0.565 51.597 52.037 0.208 0.000 0.757 269 A CB -0.599 18.448 19.000 0.079 0.000 0.979 269 A HN 0.272 nan 8.150 nan 0.000 0.508 270 P HA -0.045 nan 4.420 nan 0.000 0.263 270 P C 0.276 177.542 177.300 -0.056 0.000 1.175 270 P CA 0.327 63.444 63.100 0.028 0.000 0.761 270 P CB 0.586 32.313 31.700 0.045 0.000 0.794 271 D N 2.254 122.571 120.400 -0.139 0.000 2.194 271 D HA 0.024 4.663 4.640 -0.002 0.000 0.204 271 D C 0.153 176.429 176.300 -0.040 0.000 0.964 271 D CA 0.934 54.871 54.000 -0.105 0.000 0.846 271 D CB 0.196 40.897 40.800 -0.166 0.000 0.962 271 D HN 0.206 nan 8.370 nan 0.000 0.490 272 L N -0.087 121.125 121.223 -0.018 0.000 2.472 272 L HA 0.467 4.806 4.340 -0.002 0.000 0.260 272 L C -1.807 175.095 176.870 0.054 0.000 0.963 272 L CA -0.760 54.097 54.840 0.029 0.000 0.829 272 L CB 2.338 44.423 42.059 0.044 0.000 1.348 272 L HN -0.260 nan 8.230 nan 0.000 0.408 273 V N 5.809 125.757 119.914 0.056 0.000 2.482 273 V HA 0.516 4.635 4.120 -0.002 0.000 0.295 273 V C -1.404 174.723 176.094 0.056 0.000 1.026 273 V CA -0.584 61.746 62.300 0.050 0.000 0.856 273 V CB 1.810 33.635 31.823 0.002 0.000 1.001 273 V HN 0.688 nan 8.190 nan 0.000 0.424 274 L N 8.195 129.463 121.223 0.075 0.000 2.259 274 L HA 0.621 4.960 4.340 -0.002 0.000 0.288 274 L C -0.150 176.741 176.870 0.035 0.000 1.051 274 L CA 0.181 55.064 54.840 0.072 0.000 0.824 274 L CB 0.982 43.114 42.059 0.123 0.000 1.206 274 L HN 0.739 nan 8.230 nan 0.000 0.429 275 M N 6.832 126.427 119.600 -0.008 0.000 2.084 275 M HA 0.359 4.838 4.480 -0.002 0.000 0.351 275 M C -0.880 175.396 176.300 -0.040 0.000 1.240 275 M CA -0.007 55.258 55.300 -0.058 0.000 1.083 275 M CB 0.815 33.325 32.600 -0.149 0.000 1.593 275 M HN 0.447 nan 8.290 nan 0.000 0.463 276 L N 3.391 124.595 121.223 -0.032 0.000 2.337 276 L HA 0.498 4.837 4.340 -0.002 0.000 0.269 276 L C 0.963 177.809 176.870 -0.040 0.000 1.018 276 L CA -0.328 54.494 54.840 -0.031 0.000 0.876 276 L CB 0.989 43.037 42.059 -0.019 0.000 1.236 276 L HN 1.092 nan 8.230 nan 0.000 0.436 277 G N 2.088 110.861 108.800 -0.046 0.000 2.234 277 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 277 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 277 G C 0.458 175.317 174.900 -0.067 0.000 0.987 277 G CA 0.095 45.166 45.100 -0.050 0.000 0.625 277 G HN 0.788 nan 8.290 nan 0.000 0.532 278 A N 0.739 123.506 122.820 -0.087 0.000 2.404 278 A HA 0.724 5.043 4.320 -0.002 0.000 0.273 278 A C 0.723 178.211 177.584 -0.160 0.000 1.144 278 A CA 0.076 52.041 52.037 -0.121 0.000 0.806 278 A CB 0.234 19.148 19.000 -0.144 0.000 1.080 278 A HN 0.525 nan 8.150 nan 0.000 0.509 279 R N 1.217 121.659 120.500 -0.096 0.000 2.536 279 R HA 0.408 4.747 4.340 -0.002 0.000 0.279 279 R C -1.179 175.061 176.300 -0.100 0.000 1.001 279 R CA -0.438 55.634 56.100 -0.046 0.000 1.027 279 R CB 0.919 31.282 30.300 0.106 0.000 1.096 279 R HN 0.658 nan 8.270 nan 0.000 0.502 280 F N 1.169 121.137 119.950 0.030 0.000 2.494 280 F HA 0.287 4.812 4.527 -0.002 0.000 0.369 280 F C 1.304 177.094 175.800 -0.018 0.000 1.098 280 F CA 1.114 59.120 58.000 0.009 0.000 1.154 280 F CB 0.765 39.778 39.000 0.022 0.000 1.103 280 F HN 0.671 nan 8.300 nan 0.000 0.549 281 G N 2.126 110.961 108.800 0.058 0.000 2.364 281 G HA2 0.158 4.117 3.960 -0.002 0.000 0.286 281 G HA3 0.158 4.117 3.960 -0.002 0.000 0.286 281 G C -0.200 174.412 174.900 -0.479 0.000 1.241 281 G CA -0.676 44.330 45.100 -0.156 0.000 0.887 281 G HN 0.485 nan 8.290 nan 0.000 0.484 282 L N 0.811 121.768 121.223 -0.444 0.000 1.997 282 L HA -0.085 4.254 4.340 -0.002 0.000 0.216 282 L C 2.305 179.058 176.870 -0.196 0.000 1.074 282 L CA 2.930 57.550 54.840 -0.367 0.000 0.763 282 L CB -0.621 41.489 42.059 0.084 0.000 0.890 282 L HN 0.544 nan 8.230 nan 0.000 0.434 283 N N -1.112 117.578 118.700 -0.016 0.000 2.331 283 N HA -0.086 4.653 4.740 -0.002 0.000 0.180 283 N C 1.364 176.783 175.510 -0.152 0.000 1.019 283 N CA 1.599 54.580 53.050 -0.114 0.000 0.881 283 N CB -0.374 38.024 38.487 -0.148 0.000 0.972 283 N HN 0.642 nan 8.380 nan 0.000 0.435 284 T N -3.543 110.928 114.554 -0.138 0.000 3.134 284 T HA 0.396 4.745 4.350 -0.002 0.000 0.260 284 T C 1.076 175.725 174.700 -0.085 0.000 1.027 284 T CA 0.148 62.169 62.100 -0.132 0.000 0.913 284 T CB 0.375 69.141 68.868 -0.170 0.000 1.046 284 T HN 0.218 nan 8.240 nan 0.000 0.553 285 G N 1.848 110.568 108.800 -0.134 0.000 2.182 285 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 285 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 285 G C 0.270 175.213 174.900 0.072 0.000 1.042 285 G CA 0.471 45.550 45.100 -0.036 0.000 0.775 285 G HN 0.902 nan 8.290 nan 0.000 0.501 286 H N -1.689 117.443 119.070 0.103 0.000 1.452 286 H HA -0.255 4.300 4.556 -0.002 0.000 0.090 286 H C 1.981 177.415 175.328 0.178 0.000 0.968 286 H CA 2.628 58.746 56.048 0.117 0.000 1.901 286 H CB -1.260 28.536 29.762 0.056 0.000 2.257 286 H HN 1.250 nan 8.280 nan 0.000 0.961 287 G N -0.792 108.170 108.800 0.271 0.000 3.805 287 G HA2 0.302 4.261 3.960 -0.002 0.000 0.290 287 G HA3 0.302 4.261 3.960 -0.002 0.000 0.290 287 G C 0.982 176.028 174.900 0.243 0.000 1.077 287 G CA 0.551 45.761 45.100 0.182 0.000 0.852 287 G HN 0.687 nan 8.290 nan 0.000 0.531 288 S N -0.579 115.235 115.700 0.190 0.000 2.428 288 S HA 0.249 4.718 4.470 -0.002 0.000 0.230 288 S C 2.045 176.608 174.600 -0.062 0.000 1.014 288 S CA 1.184 59.468 58.200 0.139 0.000 0.957 288 S CB -0.173 63.106 63.200 0.131 0.000 0.784 288 S HN 1.455 nan 8.310 nan 0.000 0.499 289 G N 0.817 109.465 108.800 -0.252 0.000 2.143 289 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.249 289 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.249 289 G C 0.632 175.355 174.900 -0.295 0.000 0.981 289 G CA 0.495 45.209 45.100 -0.644 0.000 0.665 289 G HN 0.569 nan 8.290 nan 0.000 0.528 290 Q N -0.883 118.846 119.800 -0.119 0.000 2.187 290 Q HA 0.274 4.613 4.340 -0.002 0.000 0.199 290 Q C 2.584 178.552 176.000 -0.054 0.000 0.957 290 Q CA 1.234 56.998 55.803 -0.064 0.000 0.857 290 Q CB 0.075 28.865 28.738 0.088 0.000 0.929 290 Q HN 0.681 nan 8.270 nan 0.000 0.453 291 L N -0.547 120.645 121.223 -0.051 0.000 2.435 291 L HA 0.159 4.498 4.340 -0.002 0.000 0.195 291 L C 0.504 177.281 176.870 -0.155 0.000 1.072 291 L CA -0.094 54.680 54.840 -0.110 0.000 0.833 291 L CB 0.355 42.352 42.059 -0.102 0.000 1.081 291 L HN 0.095 nan 8.230 nan 0.000 0.485 292 I N 2.382 122.897 120.570 -0.092 0.000 2.281 292 I HA 0.263 4.432 4.170 -0.002 0.000 0.293 292 I C -2.298 173.793 176.117 -0.044 0.000 1.085 292 I CA -2.636 58.638 61.300 -0.044 0.000 1.257 292 I CB -0.174 37.862 38.000 0.061 0.000 1.430 292 I HN -0.186 nan 8.210 nan 0.000 0.489 293 P HA 0.115 nan 4.420 nan 0.000 0.271 293 P C 0.804 178.088 177.300 -0.025 0.000 1.218 293 P CA -0.017 63.023 63.100 -0.099 0.000 0.780 293 P CB 0.551 32.223 31.700 -0.046 0.000 0.901 294 H N 0.635 119.718 119.070 0.021 0.000 2.457 294 H HA -0.080 4.475 4.556 -0.002 0.000 0.294 294 H C 1.740 177.072 175.328 0.008 0.000 1.064 294 H CA 2.030 58.085 56.048 0.012 0.000 1.330 294 H CB -0.685 29.077 29.762 -0.000 0.000 1.395 294 H HN 0.442 nan 8.280 nan 0.000 0.541 295 S N -0.051 115.717 115.700 0.115 0.000 2.496 295 S HA 0.230 4.699 4.470 -0.002 0.000 0.224 295 S C 1.328 175.953 174.600 0.041 0.000 0.996 295 S CA 0.095 58.332 58.200 0.062 0.000 0.927 295 S CB 0.005 63.227 63.200 0.037 0.000 0.774 295 S HN 0.394 nan 8.310 nan 0.000 0.524 296 A N 1.564 124.411 122.820 0.044 0.000 2.371 296 A HA 0.392 4.711 4.320 -0.002 0.000 0.257 296 A C 0.204 177.819 177.584 0.051 0.000 1.089 296 A CA -0.487 51.571 52.037 0.034 0.000 0.794 296 A CB 0.180 19.197 19.000 0.027 0.000 1.029 296 A HN 0.513 nan 8.150 nan 0.000 0.488 297 Q N 0.763 120.587 119.800 0.041 0.000 2.295 297 Q HA 0.393 4.732 4.340 -0.002 0.000 0.259 297 Q C -1.012 175.029 176.000 0.067 0.000 0.976 297 Q CA -0.170 55.663 55.803 0.051 0.000 0.923 297 Q CB 1.283 30.045 28.738 0.039 0.000 1.185 297 Q HN 0.497 nan 8.270 nan 0.000 0.410 298 V N 5.432 125.398 119.914 0.088 0.000 2.357 298 V HA 0.371 4.490 4.120 -0.002 0.000 0.284 298 V C -0.103 176.049 176.094 0.097 0.000 1.018 298 V CA -0.568 61.798 62.300 0.110 0.000 0.841 298 V CB 1.156 33.094 31.823 0.191 0.000 0.991 298 V HN 0.630 nan 8.190 nan 0.000 0.437 299 I N 4.751 125.369 120.570 0.080 0.000 2.304 299 I HA 0.420 4.589 4.170 -0.002 0.000 0.291 299 I C 0.093 176.244 176.117 0.056 0.000 1.018 299 I CA 0.043 61.385 61.300 0.069 0.000 1.260 299 I CB 1.122 39.163 38.000 0.067 0.000 1.390 299 I HN 0.621 nan 8.210 nan 0.000 0.475 300 Q N 5.802 125.639 119.800 0.062 0.000 2.331 300 Q HA 0.587 4.926 4.340 -0.002 0.000 0.267 300 Q C -1.617 174.400 176.000 0.028 0.000 1.006 300 Q CA -0.674 55.156 55.803 0.043 0.000 0.818 300 Q CB 2.342 31.137 28.738 0.094 0.000 1.276 300 Q HN 0.498 nan 8.270 nan 0.000 0.450 301 V N 3.970 123.886 119.914 0.004 0.000 2.378 301 V HA 0.433 4.552 4.120 -0.002 0.000 0.288 301 V C -1.010 175.078 176.094 -0.009 0.000 1.016 301 V CA -0.537 61.761 62.300 -0.003 0.000 0.840 301 V CB 1.680 33.491 31.823 -0.019 0.000 0.994 301 V HN 0.848 nan 8.190 nan 0.000 0.431 302 D N 5.051 125.452 120.400 0.001 0.000 2.859 302 D HA 0.506 5.145 4.640 -0.002 0.000 0.223 302 D C -2.030 174.271 176.300 0.002 0.000 1.218 302 D CA -1.190 52.809 54.000 -0.001 0.000 0.850 302 D CB 3.513 44.319 40.800 0.009 0.000 1.656 302 D HN 0.234 nan 8.370 nan 0.000 0.484 303 P HA -0.012 nan 4.420 nan 0.000 0.226 303 P C -0.259 177.045 177.300 0.007 0.000 1.153 303 P CA 0.619 63.719 63.100 0.000 0.000 0.777 303 P CB 0.289 31.986 31.700 -0.004 0.000 0.794 304 D N -0.417 119.987 120.400 0.008 0.000 2.303 304 D HA 0.392 5.031 4.640 -0.002 0.000 0.236 304 D C 1.070 177.386 176.300 0.026 0.000 1.068 304 D CA -0.667 53.343 54.000 0.016 0.000 0.830 304 D CB 1.490 42.293 40.800 0.006 0.000 1.109 304 D HN -0.160 nan 8.370 nan 0.000 0.496 305 A N 2.986 125.824 122.820 0.029 0.000 2.015 305 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 305 A C 2.332 179.940 177.584 0.040 0.000 1.163 305 A CA 0.767 52.824 52.037 0.033 0.000 0.646 305 A CB -0.588 18.429 19.000 0.029 0.000 0.806 305 A HN 0.767 nan 8.150 nan 0.000 0.448 306 C N -0.075 119.250 119.300 0.040 0.000 2.413 306 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 306 C C 2.505 177.529 174.990 0.056 0.000 1.265 306 C CA 1.235 60.280 59.018 0.044 0.000 1.752 306 C CB -0.922 26.845 27.740 0.045 0.000 1.998 306 C HN 0.596 nan 8.230 nan 0.000 0.489 307 E N 0.189 120.428 120.200 0.065 0.000 2.285 307 E HA 0.026 4.375 4.350 -0.002 0.000 0.194 307 E C 0.422 177.111 176.600 0.148 0.000 0.997 307 E CA 0.334 56.794 56.400 0.101 0.000 0.845 307 E CB -0.293 29.454 29.700 0.078 0.000 0.782 307 E HN 0.414 nan 8.360 nan 0.000 0.491 308 L N 1.351 122.639 121.223 0.108 0.000 2.600 308 L HA 0.110 4.449 4.340 -0.002 0.000 0.278 308 L C 1.197 178.136 176.870 0.114 0.000 1.139 308 L CA 0.894 55.806 54.840 0.120 0.000 0.933 308 L CB -0.625 41.478 42.059 0.074 0.000 1.266 308 L HN 0.269 nan 8.230 nan 0.000 0.471 309 G N 2.878 111.788 108.800 0.184 0.000 2.246 309 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.273 309 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.273 309 G C 1.439 176.273 174.900 -0.110 0.000 1.055 309 G CA 0.684 45.781 45.100 -0.006 0.000 0.851 309 G HN 0.662 nan 8.290 nan 0.000 0.500 310 R N -0.634 119.861 120.500 -0.008 0.000 2.083 310 R HA 0.013 4.352 4.340 -0.002 0.000 0.237 310 R C 1.863 178.094 176.300 -0.116 0.000 1.137 310 R CA 1.894 57.988 56.100 -0.010 0.000 0.951 310 R CB -0.160 30.201 30.300 0.101 0.000 0.851 310 R HN 0.570 nan 8.270 nan 0.000 0.434 311 L N -1.047 120.004 121.223 -0.287 0.000 2.966 311 L HA 0.322 4.661 4.340 -0.002 0.000 0.262 311 L C 0.020 176.665 176.870 -0.376 0.000 1.165 311 L CA -0.204 54.488 54.840 -0.247 0.000 0.978 311 L CB 0.907 42.914 42.059 -0.087 0.000 1.337 311 L HN 0.168 nan 8.230 nan 0.000 0.563 312 Q N 0.125 119.542 119.800 -0.637 0.000 2.352 312 Q HA 0.445 4.784 4.340 -0.002 0.000 0.270 312 Q C -0.467 175.302 176.000 -0.385 0.000 1.006 312 Q CA -0.565 54.925 55.803 -0.522 0.000 0.880 312 Q CB 2.289 30.627 28.738 -0.667 0.000 1.392 312 Q HN 0.133 nan 8.270 nan 0.000 0.401 313 G N 3.553 112.244 108.800 -0.183 0.000 2.380 313 G HA2 0.388 4.347 3.960 -0.002 0.000 0.242 313 G HA3 0.388 4.347 3.960 -0.002 0.000 0.242 313 G C 0.044 174.931 174.900 -0.022 0.000 1.298 313 G CA -0.101 44.945 45.100 -0.090 0.000 0.878 313 G HN 0.623 nan 8.290 nan 0.000 0.542 314 I N -0.261 120.319 120.570 0.016 0.000 2.797 314 I HA 0.756 4.925 4.170 -0.002 0.000 0.307 314 I C 0.880 177.029 176.117 0.054 0.000 1.033 314 I CA -1.302 60.044 61.300 0.076 0.000 1.071 314 I CB 2.245 40.326 38.000 0.134 0.000 1.255 314 I HN 0.443 nan 8.210 nan 0.000 0.445 315 A N 3.695 126.553 122.820 0.062 0.000 1.935 315 A HA 0.329 4.648 4.320 -0.002 0.000 0.214 315 A C 0.547 178.157 177.584 0.043 0.000 1.178 315 A CA 0.889 52.953 52.037 0.046 0.000 0.640 315 A CB -0.015 19.013 19.000 0.047 0.000 0.825 315 A HN 0.664 nan 8.150 nan 0.000 0.447 316 L N -1.141 120.114 121.223 0.053 0.000 2.528 316 L HA 0.662 5.001 4.340 -0.002 0.000 0.267 316 L C -0.457 176.443 176.870 0.051 0.000 0.961 316 L CA -0.054 54.814 54.840 0.046 0.000 0.866 316 L CB 1.524 43.610 42.059 0.044 0.000 1.248 316 L HN 0.092 nan 8.230 nan 0.000 0.404 317 G N 6.055 114.881 108.800 0.044 0.000 2.468 317 G HA2 0.622 4.581 3.960 -0.002 0.000 0.315 317 G HA3 0.622 4.581 3.960 -0.002 0.000 0.315 317 G C -0.936 173.983 174.900 0.033 0.000 1.203 317 G CA -0.305 44.824 45.100 0.047 0.000 0.962 317 G HN 0.535 nan 8.290 nan 0.000 0.476 318 I N 2.474 123.061 120.570 0.028 0.000 2.362 318 I HA 0.240 4.409 4.170 -0.002 0.000 0.289 318 I C -0.070 176.055 176.117 0.014 0.000 0.994 318 I CA -1.091 60.219 61.300 0.017 0.000 1.158 318 I CB 2.268 40.274 38.000 0.009 0.000 1.315 318 I HN 0.211 nan 8.210 nan 0.000 0.451 319 V N 7.387 127.308 119.914 0.012 0.000 2.353 319 V HA 0.854 4.973 4.120 -0.002 0.000 0.264 319 V C 0.043 176.139 176.094 0.003 0.000 1.049 319 V CA 0.289 62.595 62.300 0.010 0.000 0.896 319 V CB 0.360 32.191 31.823 0.013 0.000 1.025 319 V HN 0.900 nan 8.190 nan 0.000 0.475 320 A N 4.484 127.303 122.820 -0.001 0.000 2.564 320 A HA 0.565 4.884 4.320 -0.002 0.000 0.291 320 A C -1.102 176.476 177.584 -0.009 0.000 1.102 320 A CA -0.660 51.374 52.037 -0.006 0.000 0.660 320 A CB 1.116 20.109 19.000 -0.012 0.000 1.283 320 A HN 0.794 nan 8.150 nan 0.000 0.430 321 D N -0.261 120.133 120.400 -0.009 0.000 2.389 321 D HA 0.363 5.002 4.640 -0.002 0.000 0.247 321 D C 1.145 177.433 176.300 -0.021 0.000 1.128 321 D CA 0.232 54.226 54.000 -0.011 0.000 0.884 321 D CB 1.203 42.001 40.800 -0.004 0.000 1.194 321 D HN 0.203 nan 8.370 nan 0.000 0.441 322 V N 3.795 123.695 119.914 -0.024 0.000 2.358 322 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 322 V C 2.282 178.354 176.094 -0.037 0.000 1.047 322 V CA 2.151 64.431 62.300 -0.033 0.000 1.035 322 V CB -0.812 30.992 31.823 -0.032 0.000 0.658 322 V HN 0.820 nan 8.190 nan 0.000 0.452 323 G N 0.094 108.879 108.800 -0.025 0.000 2.418 323 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.217 323 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.217 323 G C 1.637 176.527 174.900 -0.016 0.000 1.158 323 G CA 0.908 45.997 45.100 -0.019 0.000 0.771 323 G HN 0.577 nan 8.290 nan 0.000 0.545 324 G N 0.191 108.986 108.800 -0.008 0.000 2.422 324 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.218 324 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.218 324 G C 1.841 176.717 174.900 -0.040 0.000 1.146 324 G CA 1.749 46.846 45.100 -0.006 0.000 0.769 324 G HN 0.388 nan 8.290 nan 0.000 0.547 325 T N 1.356 115.876 114.554 -0.057 0.000 2.737 325 T HA -0.045 4.304 4.350 -0.002 0.000 0.265 325 T C 2.391 176.996 174.700 -0.158 0.000 1.038 325 T CA 0.981 63.023 62.100 -0.095 0.000 1.144 325 T CB -0.167 68.647 68.868 -0.089 0.000 0.866 325 T HN 0.238 nan 8.240 nan 0.000 0.434 326 I N 0.873 121.355 120.570 -0.147 0.000 2.208 326 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 326 I C 2.743 178.768 176.117 -0.152 0.000 1.097 326 I CA 1.357 62.544 61.300 -0.187 0.000 1.363 326 I CB -0.300 37.645 38.000 -0.093 0.000 1.051 326 I HN 0.201 nan 8.210 nan 0.000 0.413 327 E N 1.074 121.225 120.200 -0.082 0.000 2.110 327 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 327 E C 2.103 178.663 176.600 -0.066 0.000 0.988 327 E CA 1.573 57.944 56.400 -0.049 0.000 0.804 327 E CB -0.129 29.564 29.700 -0.013 0.000 0.745 327 E HN 0.455 nan 8.360 nan 0.000 0.458 328 A N -0.055 122.713 122.820 -0.087 0.000 1.929 328 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 328 A C 2.193 179.711 177.584 -0.110 0.000 1.176 328 A CA 1.005 52.994 52.037 -0.081 0.000 0.628 328 A CB -0.514 18.442 19.000 -0.072 0.000 0.816 328 A HN 0.308 nan 8.150 nan 0.000 0.444 329 L N -0.804 120.282 121.223 -0.229 0.000 2.056 329 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 329 L C 3.075 179.845 176.870 -0.166 0.000 1.078 329 L CA 1.016 55.628 54.840 -0.379 0.000 0.749 329 L CB -0.457 40.972 42.059 -1.051 0.000 0.901 329 L HN 0.413 nan 8.230 nan 0.000 0.433 330 A N -0.678 122.084 122.820 -0.097 0.000 1.902 330 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 330 A C 2.256 179.869 177.584 0.049 0.000 1.181 330 A CA 1.764 53.838 52.037 0.061 0.000 0.623 330 A CB -0.531 18.498 19.000 0.048 0.000 0.818 330 A HN 0.475 nan 8.150 nan 0.000 0.443 331 Q N -0.767 119.040 119.800 0.012 0.000 2.079 331 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 331 Q C 2.150 178.175 176.000 0.043 0.000 0.974 331 Q CA 1.430 57.245 55.803 0.019 0.000 0.840 331 Q CB -0.276 28.460 28.738 -0.004 0.000 0.898 331 Q HN 0.627 nan 8.270 nan 0.000 0.430 332 A N -0.510 122.341 122.820 0.051 0.000 1.970 332 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 332 A C 1.995 179.677 177.584 0.162 0.000 1.170 332 A CA 1.501 53.593 52.037 0.092 0.000 0.645 332 A CB -0.342 18.710 19.000 0.087 0.000 0.816 332 A HN 0.408 nan 8.150 nan 0.000 0.447 333 T N -0.168 114.493 114.554 0.179 0.000 3.081 333 T HA 0.279 4.628 4.350 -0.002 0.000 0.255 333 T C 1.868 176.661 174.700 0.155 0.000 1.113 333 T CA 0.736 62.970 62.100 0.223 0.000 1.082 333 T CB 0.061 69.011 68.868 0.138 0.000 0.939 333 T HN 0.500 nan 8.240 nan 0.000 0.506 334 A N 2.096 124.983 122.820 0.111 0.000 2.016 334 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 334 A C 2.014 179.651 177.584 0.088 0.000 1.162 334 A CA 0.636 52.722 52.037 0.081 0.000 0.662 334 A CB -0.232 18.801 19.000 0.055 0.000 0.812 334 A HN 0.633 nan 8.150 nan 0.000 0.450 335 Q N 0.069 119.929 119.800 0.099 0.000 2.155 335 Q HA 0.172 4.511 4.340 -0.002 0.000 0.220 335 Q C -0.721 175.337 176.000 0.096 0.000 0.819 335 Q CA -0.229 55.623 55.803 0.082 0.000 1.032 335 Q CB 0.138 28.911 28.738 0.058 0.000 1.151 335 Q HN 0.601 nan 8.270 nan 0.000 0.487 336 D N 0.695 121.183 120.400 0.147 0.000 2.592 336 D HA 0.525 5.164 4.640 -0.002 0.000 0.259 336 D C -0.306 176.069 176.300 0.124 0.000 1.144 336 D CA -0.801 53.283 54.000 0.140 0.000 1.080 336 D CB 0.673 41.591 40.800 0.197 0.000 1.225 336 D HN 0.119 nan 8.370 nan 0.000 0.619 337 A N -0.581 122.266 122.820 0.044 0.000 2.406 337 A HA 0.507 4.826 4.320 -0.002 0.000 0.243 337 A C 0.568 178.175 177.584 0.039 0.000 1.082 337 A CA 0.050 52.087 52.037 0.002 0.000 0.786 337 A CB -0.512 18.442 19.000 -0.076 0.000 1.029 337 A HN 0.814 nan 8.150 nan 0.000 0.495 338 A N 0.635 123.485 122.820 0.051 0.000 2.548 338 A HA 0.329 4.648 4.320 -0.002 0.000 0.247 338 A C -0.346 177.289 177.584 0.086 0.000 1.067 338 A CA 0.132 52.238 52.037 0.114 0.000 0.757 338 A CB -0.467 18.576 19.000 0.071 0.000 0.996 338 A HN 0.631 nan 8.150 nan 0.000 0.504 339 W N 2.303 123.607 121.300 0.007 0.000 2.237 339 W HA 0.483 5.142 4.660 -0.002 0.000 0.335 339 W C -1.793 174.730 176.519 0.006 0.000 1.230 339 W CA -1.512 55.837 57.345 0.007 0.000 1.253 339 W CB -0.195 29.263 29.460 -0.002 0.000 1.129 339 W HN 0.489 nan 8.180 nan 0.000 0.590 340 P HA -0.109 nan 4.420 nan 0.000 0.267 340 P C 0.818 178.206 177.300 0.145 0.000 1.201 340 P CA 0.094 63.271 63.100 0.130 0.000 0.775 340 P CB 0.769 32.531 31.700 0.104 0.000 0.854 341 D N 2.444 122.904 120.400 0.101 0.000 2.108 341 D HA -0.222 4.417 4.640 -0.002 0.000 0.190 341 D C 0.623 176.984 176.300 0.102 0.000 0.995 341 D CA 1.287 55.339 54.000 0.087 0.000 0.834 341 D CB -0.010 40.829 40.800 0.065 0.000 0.967 341 D HN 0.311 nan 8.370 nan 0.000 0.446 342 R N -1.857 118.718 120.500 0.125 0.000 3.875 342 R HA -0.166 4.173 4.340 -0.002 0.000 0.321 342 R C 1.414 177.810 176.300 0.160 0.000 1.196 342 R CA 0.616 56.825 56.100 0.183 0.000 0.868 342 R CB -2.499 27.933 30.300 0.222 0.000 1.333 342 R HN 0.405 nan 8.270 nan 0.000 0.522 343 G N 0.900 109.760 108.800 0.101 0.000 2.402 343 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 343 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 343 G C 1.070 176.009 174.900 0.065 0.000 1.162 343 G CA 1.009 46.145 45.100 0.059 0.000 0.777 343 G HN 0.292 nan 8.290 nan 0.000 0.539 344 D N -0.449 120.012 120.400 0.102 0.000 2.144 344 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 344 D C 1.900 178.304 176.300 0.173 0.000 0.978 344 D CA 0.468 54.534 54.000 0.109 0.000 0.833 344 D CB -0.347 40.518 40.800 0.109 0.000 0.961 344 D HN 0.588 nan 8.370 nan 0.000 0.470 345 W N 1.262 122.583 121.300 0.036 0.000 2.388 345 W HA -0.205 4.454 4.660 -0.002 0.000 0.294 345 W C 1.740 178.302 176.519 0.071 0.000 1.212 345 W CA 0.558 57.939 57.345 0.060 0.000 1.271 345 W CB -0.289 29.214 29.460 0.072 0.000 1.126 345 W HN -0.033 nan 8.180 nan 0.000 0.535 346 C N 1.010 120.212 119.300 -0.163 0.000 2.425 346 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 346 C C 3.201 178.055 174.990 -0.227 0.000 1.280 346 C CA 1.670 60.514 59.018 -0.290 0.000 1.744 346 C CB -1.546 26.109 27.740 -0.142 0.000 1.989 346 C HN 0.496 nan 8.230 nan 0.000 0.491 347 A N 0.470 123.219 122.820 -0.119 0.000 1.930 347 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 347 A C 2.070 179.589 177.584 -0.109 0.000 1.175 347 A CA 2.120 54.104 52.037 -0.089 0.000 0.627 347 A CB -0.467 18.512 19.000 -0.036 0.000 0.815 347 A HN 0.517 nan 8.150 nan 0.000 0.443 348 K N -0.090 120.244 120.400 -0.110 0.000 2.057 348 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 348 K C 1.688 178.138 176.600 -0.250 0.000 1.049 348 K CA 1.763 57.975 56.287 -0.125 0.000 0.931 348 K CB -0.648 31.870 32.500 0.031 0.000 0.714 348 K HN 0.187 nan 8.250 nan 0.000 0.440 349 V N 0.465 120.163 119.914 -0.360 0.000 2.295 349 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 349 V C 2.049 178.107 176.094 -0.060 0.000 1.049 349 V CA 2.377 64.582 62.300 -0.157 0.000 1.024 349 V CB -0.762 30.873 31.823 -0.312 0.000 0.648 349 V HN 0.460 nan 8.190 nan 0.000 0.447 350 T N -0.368 114.106 114.554 -0.133 0.000 2.684 350 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 350 T C 1.667 176.331 174.700 -0.061 0.000 1.036 350 T CA 1.772 63.813 62.100 -0.098 0.000 1.148 350 T CB -0.400 68.402 68.868 -0.109 0.000 0.863 350 T HN 0.477 nan 8.240 nan 0.000 0.436 351 D N 0.995 121.350 120.400 -0.074 0.000 2.144 351 D HA 0.012 4.651 4.640 -0.002 0.000 0.200 351 D C 2.138 178.409 176.300 -0.049 0.000 0.978 351 D CA 0.698 54.665 54.000 -0.055 0.000 0.833 351 D CB -0.284 40.479 40.800 -0.061 0.000 0.961 351 D HN 0.321 nan 8.370 nan 0.000 0.470 352 L N 0.597 121.762 121.223 -0.097 0.000 2.156 352 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 352 L C 2.503 179.405 176.870 0.054 0.000 1.095 352 L CA 0.849 55.627 54.840 -0.103 0.000 0.770 352 L CB -0.281 41.532 42.059 -0.410 0.000 0.914 352 L HN -0.040 nan 8.230 nan 0.000 0.439 353 A N -0.447 122.438 122.820 0.108 0.000 1.930 353 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 353 A C 2.204 179.860 177.584 0.120 0.000 1.175 353 A CA 1.597 53.724 52.037 0.149 0.000 0.627 353 A CB -0.393 18.678 19.000 0.118 0.000 0.815 353 A HN 0.377 nan 8.150 nan 0.000 0.443 354 Q N 0.310 120.150 119.800 0.068 0.000 2.079 354 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 354 Q C 1.760 177.838 176.000 0.130 0.000 0.974 354 Q CA 2.189 58.041 55.803 0.082 0.000 0.840 354 Q CB -0.401 28.352 28.738 0.025 0.000 0.898 354 Q HN 0.729 nan 8.270 nan 0.000 0.430 355 E N -0.276 119.972 120.200 0.080 0.000 2.153 355 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 355 E C 1.988 178.637 176.600 0.082 0.000 0.988 355 E CA 0.853 57.293 56.400 0.066 0.000 0.811 355 E CB -0.123 29.593 29.700 0.026 0.000 0.746 355 E HN 0.296 nan 8.360 nan 0.000 0.466 356 R N 0.065 120.632 120.500 0.111 0.000 2.062 356 R HA -0.185 4.154 4.340 -0.002 0.000 0.231 356 R C 2.259 178.624 176.300 0.109 0.000 1.136 356 R CA 1.359 57.524 56.100 0.109 0.000 0.948 356 R CB -0.402 29.985 30.300 0.145 0.000 0.845 356 R HN 0.219 nan 8.270 nan 0.000 0.430 357 Y N 0.789 121.126 120.300 0.061 0.000 2.165 357 Y HA -0.225 4.324 4.550 -0.002 0.000 0.286 357 Y C 2.142 178.078 175.900 0.060 0.000 1.155 357 Y CA 2.013 60.172 58.100 0.098 0.000 1.164 357 Y CB -0.322 38.224 38.460 0.144 0.000 0.978 357 Y HN 0.252 nan 8.280 nan 0.000 0.513 358 A N -1.443 121.485 122.820 0.180 0.000 1.930 358 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 358 A C 2.435 179.998 177.584 -0.034 0.000 1.175 358 A CA 1.638 53.726 52.037 0.084 0.000 0.627 358 A CB -1.197 17.873 19.000 0.117 0.000 0.815 358 A HN 0.473 nan 8.150 nan 0.000 0.443 359 S N -0.531 115.146 115.700 -0.039 0.000 2.402 359 S HA -0.072 4.397 4.470 -0.002 0.000 0.229 359 S C 1.817 176.326 174.600 -0.151 0.000 1.021 359 S CA 1.297 59.459 58.200 -0.064 0.000 0.974 359 S CB -0.480 62.704 63.200 -0.027 0.000 0.800 359 S HN 0.498 nan 8.310 nan 0.000 0.484 360 I N 1.338 121.743 120.570 -0.276 0.000 2.353 360 I HA -0.035 4.134 4.170 -0.002 0.000 0.248 360 I C 2.723 178.433 176.117 -0.678 0.000 1.119 360 I CA 0.952 61.955 61.300 -0.495 0.000 1.417 360 I CB -0.433 37.141 38.000 -0.710 0.000 1.078 360 I HN 0.322 nan 8.210 nan 0.000 0.421 361 A N 0.783 123.248 122.820 -0.593 0.000 1.933 361 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 361 A C 2.483 180.000 177.584 -0.112 0.000 1.175 361 A CA 1.773 53.664 52.037 -0.244 0.000 0.628 361 A CB -0.693 18.294 19.000 -0.022 0.000 0.814 361 A HN 0.418 nan 8.150 nan 0.000 0.444 362 A N -0.618 122.135 122.820 -0.112 0.000 2.014 362 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 362 A C 1.973 179.515 177.584 -0.071 0.000 1.163 362 A CA 1.446 53.450 52.037 -0.056 0.000 0.652 362 A CB -0.207 18.772 19.000 -0.035 0.000 0.808 362 A HN 0.502 nan 8.150 nan 0.000 0.449 363 K N 0.058 120.383 120.400 -0.125 0.000 2.367 363 K HA 0.177 4.496 4.320 -0.002 0.000 0.194 363 K C -0.195 176.308 176.600 -0.162 0.000 1.027 363 K CA -0.007 56.221 56.287 -0.099 0.000 1.075 363 K CB 0.425 32.885 32.500 -0.066 0.000 0.845 363 K HN 0.264 nan 8.250 nan 0.000 0.529 364 S N 0.906 116.405 115.700 -0.336 0.000 2.475 364 S HA 0.227 4.696 4.470 -0.002 0.000 0.281 364 S C -0.440 173.959 174.600 -0.334 0.000 1.198 364 S CA -0.473 57.295 58.200 -0.721 0.000 1.063 364 S CB 1.536 64.015 63.200 -1.201 0.000 0.972 364 S HN 0.031 nan 8.310 nan 0.000 0.486 365 S N 1.860 117.462 115.700 -0.164 0.000 2.614 365 S HA 0.373 4.842 4.470 -0.002 0.000 0.288 365 S C 0.170 174.890 174.600 0.200 0.000 1.137 365 S CA -0.654 57.606 58.200 0.099 0.000 0.992 365 S CB 1.261 64.512 63.200 0.086 0.000 1.026 365 S HN 0.490 nan 8.310 nan 0.000 0.486 366 S N 2.937 118.791 115.700 0.256 0.000 2.614 366 S HA 0.171 4.640 4.470 -0.002 0.000 0.230 366 S C 0.320 174.965 174.600 0.076 0.000 0.952 366 S CA -0.269 58.062 58.200 0.217 0.000 0.949 366 S CB -0.157 63.199 63.200 0.260 0.000 0.786 366 S HN 0.791 nan 8.310 nan 0.000 0.478 367 E N 0.482 120.693 120.200 0.018 0.000 2.344 367 E HA 0.128 4.477 4.350 -0.002 0.000 0.270 367 E C 0.350 176.865 176.600 -0.141 0.000 1.021 367 E CA 0.259 56.559 56.400 -0.167 0.000 0.887 367 E CB 0.208 29.750 29.700 -0.264 0.000 0.997 367 E HN 0.530 nan 8.360 nan 0.000 0.429 368 H N 0.585 119.678 119.070 0.038 0.000 4.761 368 H HA -0.261 4.294 4.556 -0.002 0.000 0.083 368 H C -0.618 174.726 175.328 0.027 0.000 0.591 368 H CA 1.262 57.328 56.048 0.030 0.000 1.065 368 H CB -1.047 28.731 29.762 0.028 0.000 0.453 368 H HN 0.552 nan 8.280 nan 0.000 0.755 369 A N 0.338 123.240 122.820 0.137 0.000 2.574 369 A HA 0.577 4.896 4.320 -0.002 0.000 0.297 369 A C -1.226 176.397 177.584 0.065 0.000 1.062 369 A CA -0.532 51.552 52.037 0.078 0.000 0.686 369 A CB 1.489 20.524 19.000 0.058 0.000 1.285 369 A HN 0.326 nan 8.150 nan 0.000 0.403 370 L N 2.874 124.122 121.223 0.042 0.000 2.534 370 L HA 0.153 4.492 4.340 -0.002 0.000 0.271 370 L C 0.433 177.316 176.870 0.022 0.000 1.178 370 L CA 0.582 55.456 54.840 0.057 0.000 0.907 370 L CB -0.248 41.826 42.059 0.025 0.000 1.164 370 L HN 0.751 nan 8.230 nan 0.000 0.482 371 H N 7.382 126.438 119.070 -0.024 0.000 2.722 371 H HA 0.176 4.731 4.556 -0.002 0.000 0.328 371 H C -1.887 173.274 175.328 -0.280 0.000 1.067 371 H CA -1.589 54.345 56.048 -0.191 0.000 1.447 371 H CB 1.476 31.062 29.762 -0.292 0.000 1.469 371 H HN 0.529 nan 8.280 nan 0.000 0.544 372 P HA -0.199 nan 4.420 nan 0.000 0.216 372 P C 1.445 178.580 177.300 -0.275 0.000 1.150 372 P CA 1.247 64.051 63.100 -0.492 0.000 0.843 372 P CB -0.149 30.915 31.700 -1.060 0.000 0.787 373 F N -0.701 118.993 119.950 -0.426 0.000 2.146 373 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 373 F C 2.328 178.086 175.800 -0.070 0.000 1.096 373 F CA 1.513 59.382 58.000 -0.219 0.000 1.275 373 F CB -0.365 38.411 39.000 -0.373 0.000 1.008 373 F HN -0.029 nan 8.300 nan 0.000 0.480 374 H N 0.014 119.048 119.070 -0.060 0.000 2.389 374 H HA 0.014 4.569 4.556 -0.002 0.000 0.299 374 H C 2.355 177.655 175.328 -0.046 0.000 1.081 374 H CA 1.060 57.045 56.048 -0.105 0.000 1.345 374 H CB -0.940 28.821 29.762 -0.002 0.000 1.393 374 H HN 0.403 nan 8.280 nan 0.000 0.520 375 A N 0.263 123.159 122.820 0.128 0.000 1.930 375 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 375 A C 2.627 180.346 177.584 0.226 0.000 1.175 375 A CA 1.536 53.699 52.037 0.210 0.000 0.627 375 A CB -0.410 18.608 19.000 0.029 0.000 0.815 375 A HN 0.335 nan 8.150 nan 0.000 0.443 376 S N -0.250 115.489 115.700 0.064 0.000 2.402 376 S HA -0.176 4.293 4.470 -0.002 0.000 0.229 376 S C 2.029 176.616 174.600 -0.022 0.000 1.021 376 S CA 1.409 59.640 58.200 0.051 0.000 0.974 376 S CB -0.263 62.972 63.200 0.060 0.000 0.800 376 S HN 0.703 nan 8.310 nan 0.000 0.484 377 Q N 0.426 120.139 119.800 -0.145 0.000 2.119 377 Q HA -0.040 4.299 4.340 -0.002 0.000 0.201 377 Q C 2.228 178.199 176.000 -0.049 0.000 0.972 377 Q CA 1.084 56.807 55.803 -0.134 0.000 0.847 377 Q CB -0.293 28.319 28.738 -0.210 0.000 0.903 377 Q HN 0.360 nan 8.270 nan 0.000 0.433 378 V N 1.080 120.982 119.914 -0.019 0.000 2.332 378 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 378 V C 2.084 178.152 176.094 -0.043 0.000 1.055 378 V CA 1.706 63.958 62.300 -0.080 0.000 1.038 378 V CB -0.460 31.235 31.823 -0.213 0.000 0.651 378 V HN 0.354 nan 8.190 nan 0.000 0.450 379 I N 0.465 121.034 120.570 -0.002 0.000 2.252 379 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 379 I C 2.681 178.839 176.117 0.068 0.000 1.102 379 I CA 1.360 62.687 61.300 0.045 0.000 1.385 379 I CB -0.679 37.380 38.000 0.097 0.000 1.064 379 I HN 0.262 nan 8.210 nan 0.000 0.414 380 A N 1.046 123.883 122.820 0.028 0.000 1.940 380 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 380 A C 2.229 179.787 177.584 -0.044 0.000 1.176 380 A CA 1.714 53.750 52.037 -0.002 0.000 0.631 380 A CB -0.526 18.471 19.000 -0.005 0.000 0.814 380 A HN 0.373 nan 8.150 nan 0.000 0.446 381 K N -1.383 118.964 120.400 -0.088 0.000 2.442 381 K HA -0.095 4.224 4.320 -0.002 0.000 0.198 381 K C 0.825 177.209 176.600 -0.360 0.000 1.042 381 K CA 1.244 57.396 56.287 -0.224 0.000 0.958 381 K CB -0.167 32.156 32.500 -0.295 0.000 0.766 381 K HN 0.735 nan 8.250 nan 0.000 0.474 382 H N -1.141 117.877 119.070 -0.088 0.000 2.652 382 H HA 0.143 4.698 4.556 -0.002 0.000 0.274 382 H C -0.559 174.734 175.328 -0.060 0.000 1.021 382 H CA -0.306 55.692 56.048 -0.082 0.000 1.187 382 H CB 0.791 30.490 29.762 -0.105 0.000 1.505 382 H HN -0.176 nan 8.280 nan 0.000 0.530 383 V N 2.963 122.892 119.914 0.025 0.000 2.383 383 V HA 0.248 4.367 4.120 -0.002 0.000 0.275 383 V C -0.220 175.863 176.094 -0.018 0.000 1.036 383 V CA -0.381 61.925 62.300 0.010 0.000 0.889 383 V CB 0.931 32.757 31.823 0.005 0.000 0.985 383 V HN 0.495 nan 8.190 nan 0.000 0.459 384 D N 3.998 124.392 120.400 -0.011 0.000 3.057 384 D HA 0.492 5.131 4.640 -0.002 0.000 0.328 384 D C 0.863 177.154 176.300 -0.014 0.000 1.317 384 D CA -0.006 53.981 54.000 -0.022 0.000 0.973 384 D CB 1.093 41.875 40.800 -0.029 0.000 1.424 384 D HN 0.379 nan 8.370 nan 0.000 0.569 385 A N -0.669 122.140 122.820 -0.018 0.000 2.070 385 A HA 0.220 4.539 4.320 -0.002 0.000 0.220 385 A C 1.798 179.377 177.584 -0.009 0.000 1.159 385 A CA 1.675 53.703 52.037 -0.014 0.000 0.656 385 A CB -1.289 17.700 19.000 -0.019 0.000 0.800 385 A HN 0.629 nan 8.150 nan 0.000 0.453 386 G N -1.099 107.697 108.800 -0.007 0.000 3.233 386 G HA2 0.413 4.372 3.960 -0.002 0.000 0.227 386 G HA3 0.413 4.372 3.960 -0.002 0.000 0.227 386 G C -0.117 174.784 174.900 0.001 0.000 1.175 386 G CA 0.303 45.401 45.100 -0.003 0.000 0.781 386 G HN 0.230 nan 8.290 nan 0.000 0.542 387 V N 0.375 120.292 119.914 0.005 0.000 2.588 387 V HA 0.458 4.577 4.120 -0.002 0.000 0.304 387 V C -0.434 175.671 176.094 0.018 0.000 1.042 387 V CA -0.654 61.653 62.300 0.011 0.000 0.877 387 V CB 2.024 33.858 31.823 0.018 0.000 0.996 387 V HN 0.048 nan 8.190 nan 0.000 0.425 388 T N 3.989 118.552 114.554 0.014 0.000 2.758 388 T HA 0.543 4.892 4.350 -0.002 0.000 0.285 388 T C -0.302 174.413 174.700 0.026 0.000 0.981 388 T CA -0.343 61.768 62.100 0.018 0.000 0.965 388 T CB 1.448 70.309 68.868 -0.011 0.000 0.927 388 T HN 0.360 nan 8.240 nan 0.000 0.448 389 V N 4.516 124.477 119.914 0.079 0.000 2.394 389 V HA 0.422 4.541 4.120 -0.002 0.000 0.282 389 V C -0.013 176.073 176.094 -0.013 0.000 1.031 389 V CA -0.684 61.676 62.300 0.100 0.000 0.881 389 V CB 1.516 33.490 31.823 0.253 0.000 0.982 389 V HN 0.684 nan 8.190 nan 0.000 0.451 390 V N 4.161 124.015 119.914 -0.100 0.000 2.459 390 V HA 0.830 4.949 4.120 -0.002 0.000 0.295 390 V C 0.303 176.251 176.094 -0.245 0.000 1.029 390 V CA -0.470 61.686 62.300 -0.240 0.000 0.874 390 V CB 1.614 33.305 31.823 -0.219 0.000 0.985 390 V HN 0.977 nan 8.190 nan 0.000 0.438 391 A N 3.368 125.950 122.820 -0.396 0.000 2.355 391 A HA 0.843 5.162 4.320 -0.002 0.000 0.317 391 A C -0.889 176.419 177.584 -0.460 0.000 1.094 391 A CA -0.389 51.462 52.037 -0.309 0.000 0.764 391 A CB 1.544 20.408 19.000 -0.227 0.000 1.230 391 A HN 0.756 nan 8.150 nan 0.000 0.448 392 D N 0.337 120.583 120.400 -0.257 0.000 2.652 392 D HA 0.588 5.227 4.640 -0.002 0.000 0.285 392 D C 0.349 176.739 176.300 0.149 0.000 1.173 392 D CA 0.787 54.651 54.000 -0.227 0.000 0.981 392 D CB 1.828 42.515 40.800 -0.188 0.000 1.440 392 D HN 1.577 nan 8.370 nan 0.000 0.485 393 G N 0.738 109.738 108.800 0.333 0.000 2.341 393 G HA2 0.206 4.165 3.960 -0.002 0.000 0.278 393 G HA3 0.206 4.165 3.960 -0.002 0.000 0.278 393 G C 0.953 176.026 174.900 0.288 0.000 1.111 393 G CA 0.940 46.205 45.100 0.274 0.000 0.982 393 G HN 1.403 nan 8.290 nan 0.000 0.502 394 A N -0.566 122.494 122.820 0.401 0.000 5.138 394 A HA -0.392 3.927 4.320 -0.002 0.000 0.356 394 A C 2.280 179.745 177.584 -0.198 0.000 1.635 394 A CA 2.878 54.980 52.037 0.108 0.000 0.691 394 A CB -1.451 17.601 19.000 0.086 0.000 1.508 394 A HN 1.437 nan 8.150 nan 0.000 0.410 395 L N -0.746 120.420 121.223 -0.095 0.000 2.081 395 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 395 L C 2.826 179.737 176.870 0.068 0.000 1.080 395 L CA 2.287 57.081 54.840 -0.077 0.000 0.754 395 L CB -1.009 41.044 42.059 -0.011 0.000 0.893 395 L HN 0.839 nan 8.230 nan 0.000 0.433 396 T N -0.519 114.097 114.554 0.104 0.000 2.607 396 T HA -0.272 4.077 4.350 -0.002 0.000 0.267 396 T C 1.659 176.475 174.700 0.192 0.000 1.049 396 T CA 2.241 64.439 62.100 0.164 0.000 1.162 396 T CB -0.492 68.451 68.868 0.125 0.000 0.863 396 T HN 0.579 nan 8.240 nan 0.000 0.424 397 Y N 1.128 121.491 120.300 0.105 0.000 2.395 397 Y HA 0.248 4.797 4.550 -0.002 0.000 0.293 397 Y C 1.898 177.856 175.900 0.097 0.000 1.123 397 Y CA 0.354 58.498 58.100 0.073 0.000 1.227 397 Y CB -0.895 37.544 38.460 -0.035 0.000 1.012 397 Y HN 0.116 nan 8.280 nan 0.000 0.552 398 L N -1.246 119.689 121.223 -0.480 0.000 2.093 398 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 398 L C 2.098 178.882 176.870 -0.144 0.000 1.085 398 L CA 1.526 56.138 54.840 -0.379 0.000 0.755 398 L CB -0.567 41.169 42.059 -0.538 0.000 0.904 398 L HN 0.332 nan 8.230 nan 0.000 0.435 399 W N -0.628 120.681 121.300 0.016 0.000 2.443 399 W HA -0.127 4.532 4.660 -0.002 0.000 0.296 399 W C 2.329 178.952 176.519 0.172 0.000 1.202 399 W CA -0.038 57.379 57.345 0.120 0.000 1.312 399 W CB -0.122 29.407 29.460 0.115 0.000 1.120 399 W HN 0.019 nan 8.180 nan 0.000 0.536 400 L N 1.018 122.469 121.223 0.381 0.000 2.131 400 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 400 L C 2.609 179.627 176.870 0.247 0.000 1.092 400 L CA 2.392 57.405 54.840 0.289 0.000 0.759 400 L CB -1.015 41.204 42.059 0.266 0.000 0.903 400 L HN -0.008 nan 8.230 nan 0.000 0.435 401 S N -1.493 114.365 115.700 0.264 0.000 2.419 401 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 401 S C 1.692 176.423 174.600 0.218 0.000 1.016 401 S CA 1.057 59.401 58.200 0.239 0.000 0.974 401 S CB -0.611 62.808 63.200 0.365 0.000 0.786 401 S HN 0.561 nan 8.310 nan 0.000 0.492 402 E N 1.227 121.602 120.200 0.290 0.000 2.347 402 E HA -0.009 4.340 4.350 -0.002 0.000 0.196 402 E C 2.102 178.977 176.600 0.459 0.000 1.008 402 E CA 1.165 57.787 56.400 0.370 0.000 0.852 402 E CB -0.120 29.857 29.700 0.461 0.000 0.783 402 E HN 0.777 nan 8.360 nan 0.000 0.505 403 V N -3.236 116.878 119.914 0.333 0.000 3.661 403 V HA 0.106 4.225 4.120 -0.002 0.000 0.271 403 V C 1.772 177.913 176.094 0.078 0.000 1.315 403 V CA 0.075 62.536 62.300 0.269 0.000 1.072 403 V CB 0.093 32.013 31.823 0.161 0.000 0.830 403 V HN -0.027 nan 8.190 nan 0.000 0.443 404 M N 0.917 120.519 119.600 0.003 0.000 2.419 404 M HA 0.097 4.576 4.480 -0.002 0.000 0.264 404 M C 2.150 178.363 176.300 -0.145 0.000 1.082 404 M CA 1.165 56.364 55.300 -0.168 0.000 1.119 404 M CB -1.008 31.318 32.600 -0.457 0.000 1.398 404 M HN 0.507 nan 8.290 nan 0.000 0.453 405 S N 0.124 115.787 115.700 -0.060 0.000 2.406 405 S HA 0.018 4.487 4.470 -0.002 0.000 0.228 405 S C 1.918 176.457 174.600 -0.101 0.000 1.020 405 S CA 0.725 58.887 58.200 -0.063 0.000 0.965 405 S CB -0.032 63.168 63.200 0.001 0.000 0.798 405 S HN 0.468 nan 8.310 nan 0.000 0.488 406 R N 1.086 121.513 120.500 -0.122 0.000 2.193 406 R HA 0.068 4.407 4.340 -0.002 0.000 0.213 406 R C 0.889 177.105 176.300 -0.141 0.000 1.055 406 R CA 0.465 56.460 56.100 -0.174 0.000 0.995 406 R CB -0.319 29.800 30.300 -0.302 0.000 0.893 406 R HN 0.426 nan 8.270 nan 0.000 0.459 407 V N -0.995 118.848 119.914 -0.118 0.000 3.109 407 V HA 0.372 4.491 4.120 -0.002 0.000 0.317 407 V C -0.285 175.752 176.094 -0.094 0.000 1.074 407 V CA -0.973 61.268 62.300 -0.099 0.000 1.033 407 V CB 1.700 33.474 31.823 -0.082 0.000 1.111 407 V HN -0.050 nan 8.190 nan 0.000 0.458 408 K N 2.830 123.185 120.400 -0.075 0.000 2.562 408 K HA 0.442 4.761 4.320 -0.002 0.000 0.206 408 K C -2.781 173.795 176.600 -0.041 0.000 1.033 408 K CA -1.504 54.745 56.287 -0.062 0.000 1.029 408 K CB 1.309 33.773 32.500 -0.060 0.000 1.393 408 K HN 0.604 nan 8.250 nan 0.000 0.539 409 P HA 0.022 nan 4.420 nan 0.000 0.274 409 P C 0.627 177.934 177.300 0.012 0.000 1.231 409 P CA -0.093 63.008 63.100 0.003 0.000 0.790 409 P CB 1.317 33.039 31.700 0.037 0.000 0.951 410 G N 1.435 110.243 108.800 0.013 0.000 2.422 410 G HA2 0.144 4.103 3.960 -0.002 0.000 0.218 410 G HA3 0.144 4.103 3.960 -0.002 0.000 0.218 410 G C 0.656 175.565 174.900 0.016 0.000 1.140 410 G CA 0.643 45.747 45.100 0.006 0.000 0.775 410 G HN 0.806 nan 8.290 nan 0.000 0.545 411 G N -1.501 107.323 108.800 0.039 0.000 2.733 411 G HA2 0.478 4.437 3.960 -0.002 0.000 0.297 411 G HA3 0.478 4.437 3.960 -0.002 0.000 0.297 411 G C -2.057 172.928 174.900 0.143 0.000 1.422 411 G CA -0.726 44.406 45.100 0.054 0.000 0.942 411 G HN 0.155 nan 8.290 nan 0.000 0.510 412 F N 2.726 122.653 119.950 -0.038 0.000 2.716 412 F HA 0.574 5.101 4.527 -0.002 0.000 0.354 412 F C -1.031 174.731 175.800 -0.063 0.000 1.168 412 F CA -1.265 56.710 58.000 -0.041 0.000 1.045 412 F CB 1.239 40.235 39.000 -0.007 0.000 1.311 412 F HN 0.279 nan 8.300 nan 0.000 0.477 413 L N 7.108 128.002 121.223 -0.549 0.000 2.283 413 L HA 0.443 4.782 4.340 -0.002 0.000 0.281 413 L C -0.198 176.216 176.870 -0.760 0.000 1.033 413 L CA -0.527 54.002 54.840 -0.517 0.000 0.848 413 L CB 0.895 42.769 42.059 -0.308 0.000 1.226 413 L HN 0.640 nan 8.230 nan 0.000 0.429 414 C N 1.503 120.308 119.300 -0.825 0.000 2.710 414 C HA 0.473 4.932 4.460 -0.002 0.000 0.367 414 C C 0.595 175.209 174.990 -0.627 0.000 1.315 414 C CA -0.497 57.981 59.018 -0.899 0.000 1.764 414 C CB 1.365 28.411 27.740 -1.157 0.000 2.182 414 C HN 0.765 nan 8.230 nan 0.000 0.491 415 H N 0.016 118.701 119.070 -0.643 0.000 2.972 415 H HA 0.365 4.920 4.556 -0.002 0.000 0.343 415 H C 0.839 176.023 175.328 -0.241 0.000 1.054 415 H CA 1.328 57.111 56.048 -0.442 0.000 1.412 415 H CB 0.600 30.042 29.762 -0.534 0.000 1.385 415 H HN 0.830 nan 8.280 nan 0.000 0.600 416 G N 1.002 109.791 108.800 -0.019 0.000 2.849 416 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.174 416 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.174 416 G C -0.073 174.857 174.900 0.051 0.000 1.370 416 G CA -0.397 44.661 45.100 -0.071 0.000 1.040 416 G HN 0.586 nan 8.290 nan 0.000 0.582 417 Y N -0.346 119.967 120.300 0.021 0.000 2.274 417 Y HA 0.028 4.577 4.550 -0.002 0.000 0.290 417 Y C 2.687 178.598 175.900 0.019 0.000 1.145 417 Y CA 0.048 58.162 58.100 0.024 0.000 1.203 417 Y CB -0.523 37.945 38.460 0.014 0.000 0.984 417 Y HN 0.088 nan 8.280 nan 0.000 0.533 418 L N -0.301 121.020 121.223 0.164 0.000 2.083 418 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 418 L C 1.478 178.350 176.870 0.002 0.000 1.083 418 L CA 1.887 56.779 54.840 0.086 0.000 0.752 418 L CB -1.190 40.916 42.059 0.078 0.000 0.899 418 L HN 0.507 nan 8.230 nan 0.000 0.433 419 G N 0.630 109.402 108.800 -0.047 0.000 2.341 419 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.292 419 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.292 419 G C 0.377 175.048 174.900 -0.381 0.000 1.021 419 G CA 0.826 45.765 45.100 -0.267 0.000 0.905 419 G HN 0.472 nan 8.290 nan 0.000 0.508 420 S N 0.309 115.864 115.700 -0.241 0.000 2.474 420 S HA 0.590 5.059 4.470 -0.002 0.000 0.276 420 S C 1.148 175.613 174.600 -0.225 0.000 1.227 420 S CA -0.738 57.338 58.200 -0.207 0.000 1.050 420 S CB 0.045 63.174 63.200 -0.118 0.000 0.939 420 S HN 0.295 nan 8.310 nan 0.000 0.490 421 M N 4.243 123.683 119.600 -0.268 0.000 2.238 421 M HA 0.251 4.730 4.480 -0.002 0.000 0.350 421 M C 1.559 177.504 176.300 -0.591 0.000 1.321 421 M CA 0.863 56.053 55.300 -0.182 0.000 1.097 421 M CB -0.143 32.478 32.600 0.034 0.000 1.713 421 M HN 1.040 nan 8.290 nan 0.000 0.455 422 G N 1.823 110.454 108.800 -0.282 0.000 2.238 422 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 422 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 422 G C 0.531 175.304 174.900 -0.213 0.000 0.996 422 G CA 0.336 45.272 45.100 -0.274 0.000 0.632 422 G HN 0.738 nan 8.290 nan 0.000 0.503 423 V N 0.124 119.828 119.914 -0.349 0.000 2.913 423 V HA 0.292 4.411 4.120 -0.002 0.000 0.260 423 V C 2.503 178.332 176.094 -0.442 0.000 1.098 423 V CA 2.305 64.193 62.300 -0.686 0.000 1.121 423 V CB -0.944 30.387 31.823 -0.820 0.000 0.714 423 V HN 1.027 nan 8.190 nan 0.000 0.487 424 G N -0.657 107.971 108.800 -0.286 0.000 2.422 424 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 424 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 424 G C 1.321 176.140 174.900 -0.134 0.000 1.146 424 G CA 1.059 46.005 45.100 -0.256 0.000 0.769 424 G HN 0.498 nan 8.290 nan 0.000 0.547 425 F N 2.268 122.106 119.950 -0.187 0.000 2.051 425 F HA 0.042 4.569 4.527 -0.002 0.000 0.296 425 F C 2.719 178.433 175.800 -0.144 0.000 1.122 425 F CA 1.262 59.161 58.000 -0.169 0.000 1.201 425 F CB -0.811 38.091 39.000 -0.164 0.000 0.978 425 F HN 0.136 nan 8.300 nan 0.000 0.472 426 G N -1.117 107.785 108.800 0.170 0.000 2.446 426 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 426 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 426 G C 1.672 176.579 174.900 0.011 0.000 1.168 426 G CA 1.562 46.715 45.100 0.088 0.000 0.771 426 G HN 0.380 nan 8.290 nan 0.000 0.551 427 T N 1.813 116.348 114.554 -0.032 0.000 2.635 427 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 427 T C 2.768 177.404 174.700 -0.106 0.000 1.040 427 T CA 1.954 63.993 62.100 -0.102 0.000 1.156 427 T CB -0.491 68.271 68.868 -0.176 0.000 0.863 427 T HN 0.407 nan 8.240 nan 0.000 0.430 428 A N 0.715 123.479 122.820 -0.093 0.000 1.969 428 A HA 0.092 4.411 4.320 -0.002 0.000 0.218 428 A C 2.298 179.864 177.584 -0.030 0.000 1.169 428 A CA 1.077 53.062 52.037 -0.086 0.000 0.635 428 A CB -0.791 18.128 19.000 -0.136 0.000 0.810 428 A HN 0.491 nan 8.150 nan 0.000 0.445 429 L N -0.550 120.686 121.223 0.021 0.000 2.017 429 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 429 L C 2.471 179.359 176.870 0.030 0.000 1.073 429 L CA 1.724 56.600 54.840 0.060 0.000 0.745 429 L CB -0.485 41.629 42.059 0.092 0.000 0.894 429 L HN 0.390 nan 8.230 nan 0.000 0.432 430 G N -1.429 107.307 108.800 -0.106 0.000 2.421 430 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 430 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 430 G C 1.593 176.493 174.900 0.001 0.000 1.143 430 G CA 0.569 45.528 45.100 -0.236 0.000 0.784 430 G HN 0.557 nan 8.290 nan 0.000 0.541 431 A N 0.336 123.134 122.820 -0.036 0.000 1.930 431 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 431 A C 2.271 179.859 177.584 0.007 0.000 1.175 431 A CA 2.138 54.158 52.037 -0.028 0.000 0.627 431 A CB -0.356 18.605 19.000 -0.065 0.000 0.815 431 A HN 0.400 nan 8.150 nan 0.000 0.443 432 Q N -0.034 119.782 119.800 0.026 0.000 2.119 432 Q HA -0.091 4.248 4.340 -0.002 0.000 0.201 432 Q C 1.808 177.846 176.000 0.063 0.000 0.972 432 Q CA 1.979 57.806 55.803 0.040 0.000 0.847 432 Q CB -0.537 28.229 28.738 0.047 0.000 0.903 432 Q HN 0.357 nan 8.270 nan 0.000 0.433 433 V N 0.596 120.579 119.914 0.115 0.000 2.343 433 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 433 V C 2.267 178.407 176.094 0.076 0.000 1.051 433 V CA 1.838 64.199 62.300 0.101 0.000 1.036 433 V CB -1.289 30.653 31.823 0.199 0.000 0.654 433 V HN 0.511 nan 8.190 nan 0.000 0.451 434 A N -0.389 122.507 122.820 0.128 0.000 1.930 434 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 434 A C 1.959 179.516 177.584 -0.046 0.000 1.175 434 A CA 1.768 53.771 52.037 -0.057 0.000 0.627 434 A CB -0.496 18.338 19.000 -0.276 0.000 0.815 434 A HN 0.528 nan 8.150 nan 0.000 0.443 435 D N -0.617 119.774 120.400 -0.016 0.000 2.269 435 D HA -0.044 4.595 4.640 -0.002 0.000 0.208 435 D C 1.669 177.974 176.300 0.008 0.000 0.963 435 D CA 0.528 54.522 54.000 -0.010 0.000 0.864 435 D CB -0.088 40.709 40.800 -0.005 0.000 0.936 435 D HN 0.303 nan 8.370 nan 0.000 0.505 436 L N 1.321 122.557 121.223 0.022 0.000 2.093 436 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 436 L C 2.198 179.092 176.870 0.040 0.000 1.085 436 L CA 1.481 56.341 54.840 0.034 0.000 0.755 436 L CB -0.387 41.699 42.059 0.044 0.000 0.904 436 L HN 0.110 nan 8.230 nan 0.000 0.435 437 E N -1.505 118.722 120.200 0.045 0.000 2.371 437 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 437 E C 1.634 178.251 176.600 0.029 0.000 1.012 437 E CA 0.833 57.266 56.400 0.056 0.000 0.860 437 E CB -0.143 29.615 29.700 0.097 0.000 0.811 437 E HN 0.393 nan 8.360 nan 0.000 0.502 438 A N 1.309 124.135 122.820 0.010 0.000 2.267 438 A HA 0.412 4.731 4.320 -0.002 0.000 0.213 438 A C 1.689 179.275 177.584 0.003 0.000 1.192 438 A CA 0.427 52.463 52.037 -0.001 0.000 0.851 438 A CB -0.085 18.903 19.000 -0.020 0.000 0.881 438 A HN 0.416 nan 8.150 nan 0.000 0.494 439 G N -0.169 108.637 108.800 0.010 0.000 2.212 439 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.255 439 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.255 439 G C 0.037 174.942 174.900 0.007 0.000 1.062 439 G CA 0.327 45.434 45.100 0.011 0.000 0.815 439 G HN 0.624 nan 8.290 nan 0.000 0.497 440 R N -1.336 119.168 120.500 0.006 0.000 2.854 440 R HA 0.746 5.085 4.340 -0.002 0.000 0.271 440 R C -0.093 176.212 176.300 0.007 0.000 0.996 440 R CA -1.190 54.912 56.100 0.003 0.000 0.961 440 R CB 1.353 31.651 30.300 -0.004 0.000 1.182 440 R HN 0.131 nan 8.270 nan 0.000 0.479 441 R N 0.210 120.713 120.500 0.006 0.000 2.460 441 R HA 0.308 4.647 4.340 -0.002 0.000 0.303 441 R C -1.169 175.133 176.300 0.003 0.000 0.968 441 R CA -0.133 55.971 56.100 0.008 0.000 0.889 441 R CB 1.575 31.878 30.300 0.006 0.000 1.123 441 R HN 0.563 nan 8.270 nan 0.000 0.455 442 T N 5.125 119.679 114.554 0.002 0.000 2.795 442 T HA 0.517 4.866 4.350 -0.002 0.000 0.282 442 T C 0.020 174.709 174.700 -0.018 0.000 0.980 442 T CA -0.403 61.691 62.100 -0.011 0.000 1.012 442 T CB 0.602 69.461 68.868 -0.016 0.000 0.936 442 T HN 0.408 nan 8.240 nan 0.000 0.457 443 I N 3.450 124.007 120.570 -0.023 0.000 2.418 443 I HA 0.363 4.532 4.170 -0.002 0.000 0.287 443 I C -0.890 175.195 176.117 -0.052 0.000 1.008 443 I CA -1.037 60.246 61.300 -0.028 0.000 1.104 443 I CB 1.870 39.865 38.000 -0.008 0.000 1.264 443 I HN 0.365 nan 8.210 nan 0.000 0.438 444 L N 8.706 129.873 121.223 -0.093 0.000 2.264 444 L HA 0.540 4.879 4.340 -0.002 0.000 0.289 444 L C -0.742 176.070 176.870 -0.096 0.000 1.044 444 L CA -0.205 54.549 54.840 -0.143 0.000 0.807 444 L CB 1.387 43.283 42.059 -0.271 0.000 1.192 444 L HN 0.316 nan 8.230 nan 0.000 0.425 445 V N 4.743 124.617 119.914 -0.066 0.000 2.357 445 V HA 0.638 4.757 4.120 -0.002 0.000 0.284 445 V C 0.192 176.260 176.094 -0.045 0.000 1.018 445 V CA -0.309 61.980 62.300 -0.017 0.000 0.841 445 V CB 0.962 32.819 31.823 0.057 0.000 0.991 445 V HN 0.901 nan 8.190 nan 0.000 0.437 446 T N 3.181 117.702 114.554 -0.055 0.000 2.883 446 T HA 0.734 5.083 4.350 -0.002 0.000 0.296 446 T C 0.164 174.838 174.700 -0.043 0.000 1.117 446 T CA 0.145 62.211 62.100 -0.056 0.000 1.006 446 T CB 1.913 70.715 68.868 -0.110 0.000 1.191 446 T HN 0.894 nan 8.240 nan 0.000 0.508 447 G N 0.659 109.447 108.800 -0.019 0.000 2.504 447 G HA2 0.344 4.303 3.960 -0.002 0.000 0.288 447 G HA3 0.344 4.303 3.960 -0.002 0.000 0.288 447 G C 0.894 175.696 174.900 -0.164 0.000 1.182 447 G CA -0.058 45.012 45.100 -0.051 0.000 0.894 447 G HN 0.834 nan 8.290 nan 0.000 0.521 448 D N 0.093 120.351 120.400 -0.237 0.000 2.144 448 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 448 D C 2.115 178.127 176.300 -0.479 0.000 0.978 448 D CA 1.300 55.029 54.000 -0.452 0.000 0.833 448 D CB -0.704 39.939 40.800 -0.261 0.000 0.961 448 D HN 0.467 nan 8.370 nan 0.000 0.470 449 G N 0.607 109.117 108.800 -0.483 0.000 2.414 449 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.215 449 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.215 449 G C 1.877 176.647 174.900 -0.218 0.000 1.188 449 G CA 1.059 45.626 45.100 -0.888 0.000 0.783 449 G HN 0.341 nan 8.290 nan 0.000 0.537 450 S N -0.190 115.567 115.700 0.095 0.000 2.382 450 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 450 S C 2.323 177.087 174.600 0.274 0.000 1.027 450 S CA 1.022 59.415 58.200 0.320 0.000 0.991 450 S CB -0.356 62.956 63.200 0.187 0.000 0.823 450 S HN 0.165 nan 8.310 nan 0.000 0.469 451 V N 2.117 122.077 119.914 0.076 0.000 2.594 451 V HA -0.116 4.003 4.120 -0.002 0.000 0.253 451 V C 2.201 178.428 176.094 0.221 0.000 1.069 451 V CA 1.956 64.325 62.300 0.115 0.000 1.082 451 V CB -1.069 30.731 31.823 -0.038 0.000 0.680 451 V HN 0.562 nan 8.190 nan 0.000 0.469 452 G N -1.927 106.962 108.800 0.148 0.000 2.448 452 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 452 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 452 G C 1.303 176.294 174.900 0.151 0.000 1.127 452 G CA 0.925 46.123 45.100 0.164 0.000 0.766 452 G HN 0.587 nan 8.290 nan 0.000 0.552 453 Y N 1.264 121.649 120.300 0.143 0.000 2.207 453 Y HA -0.057 4.492 4.550 -0.002 0.000 0.287 453 Y C 2.219 178.134 175.900 0.025 0.000 1.156 453 Y CA 1.690 59.848 58.100 0.098 0.000 1.182 453 Y CB 0.321 38.835 38.460 0.089 0.000 0.979 453 Y HN 0.146 nan 8.280 nan 0.000 0.521 454 S N -1.076 114.730 115.700 0.177 0.000 2.902 454 S HA 0.160 4.629 4.470 -0.002 0.000 0.250 454 S C 1.171 175.619 174.600 -0.253 0.000 1.046 454 S CA -0.328 57.837 58.200 -0.058 0.000 1.069 454 S CB -0.088 63.044 63.200 -0.113 0.000 0.967 454 S HN 0.332 nan 8.310 nan 0.000 0.530 455 I N 2.038 122.635 120.570 0.045 0.000 2.530 455 I HA -0.125 4.044 4.170 -0.002 0.000 0.257 455 I C 2.094 178.257 176.117 0.076 0.000 1.179 455 I CA 1.098 62.527 61.300 0.215 0.000 1.440 455 I CB -0.014 38.241 38.000 0.425 0.000 1.087 455 I HN 0.496 nan 8.210 nan 0.000 0.440 456 G N -0.285 108.449 108.800 -0.109 0.000 2.679 456 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.212 456 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.212 456 G C 1.296 175.811 174.900 -0.641 0.000 1.137 456 G CA 0.073 44.954 45.100 -0.364 0.000 0.787 456 G HN 0.318 nan 8.290 nan 0.000 0.534 457 E N 0.180 119.927 120.200 -0.755 0.000 2.482 457 E HA 0.043 4.392 4.350 -0.002 0.000 0.196 457 E C 1.631 177.868 176.600 -0.606 0.000 1.047 457 E CA -0.116 55.794 56.400 -0.816 0.000 0.869 457 E CB -0.241 28.730 29.700 -1.214 0.000 0.836 457 E HN 0.592 nan 8.360 nan 0.000 0.520 458 F N 1.228 120.938 119.950 -0.399 0.000 2.216 458 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 458 F C 2.214 177.921 175.800 -0.155 0.000 1.085 458 F CA 1.315 59.288 58.000 -0.045 0.000 1.326 458 F CB -0.036 39.065 39.000 0.169 0.000 1.027 458 F HN 0.060 nan 8.300 nan 0.000 0.497 459 D N -0.357 119.825 120.400 -0.363 0.000 2.097 459 D HA -0.167 4.472 4.640 -0.002 0.000 0.195 459 D C 2.042 178.307 176.300 -0.058 0.000 0.989 459 D CA 2.004 55.880 54.000 -0.207 0.000 0.827 459 D CB -0.159 40.403 40.800 -0.398 0.000 0.966 459 D HN 0.092 nan 8.370 nan 0.000 0.456 460 T N 0.129 114.617 114.554 -0.110 0.000 2.746 460 T HA -0.119 4.231 4.350 -0.002 0.000 0.267 460 T C 1.778 176.498 174.700 0.033 0.000 1.039 460 T CA 0.617 62.697 62.100 -0.032 0.000 1.142 460 T CB -0.272 68.562 68.868 -0.056 0.000 0.866 460 T HN 0.059 nan 8.240 nan 0.000 0.444 461 L N 0.907 122.164 121.223 0.057 0.000 2.042 461 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 461 L C 2.570 179.519 176.870 0.132 0.000 1.076 461 L CA 1.328 56.243 54.840 0.126 0.000 0.749 461 L CB -0.967 41.215 42.059 0.206 0.000 0.893 461 L HN 0.154 nan 8.230 nan 0.000 0.432 462 V N -1.176 118.821 119.914 0.138 0.000 2.407 462 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 462 V C 2.593 178.744 176.094 0.095 0.000 1.041 462 V CA 1.274 63.652 62.300 0.130 0.000 1.040 462 V CB -0.486 31.431 31.823 0.157 0.000 0.671 462 V HN 0.370 nan 8.190 nan 0.000 0.455 463 R N 0.307 120.854 120.500 0.080 0.000 2.081 463 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 463 R C 1.987 178.323 176.300 0.060 0.000 1.131 463 R CA 1.033 57.171 56.100 0.064 0.000 0.960 463 R CB -0.161 30.170 30.300 0.051 0.000 0.856 463 R HN 0.342 nan 8.270 nan 0.000 0.436 464 K N 0.545 120.984 120.400 0.064 0.000 2.404 464 K HA 0.051 4.370 4.320 -0.002 0.000 0.194 464 K C 0.028 176.669 176.600 0.069 0.000 1.023 464 K CA 0.168 56.492 56.287 0.063 0.000 1.094 464 K CB 0.479 33.019 32.500 0.066 0.000 0.841 464 K HN 0.228 nan 8.250 nan 0.000 0.523 465 Q N 0.678 120.523 119.800 0.076 0.000 2.463 465 Q HA -0.172 4.167 4.340 -0.002 0.000 0.299 465 Q C -0.906 175.144 176.000 0.083 0.000 1.353 465 Q CA 0.291 56.141 55.803 0.079 0.000 0.828 465 Q CB -1.919 26.859 28.738 0.066 0.000 1.157 465 Q HN 0.276 nan 8.270 nan 0.000 0.436 466 L N 1.468 122.747 121.223 0.094 0.000 2.260 466 L HA 0.285 4.624 4.340 -0.002 0.000 0.289 466 L C -1.501 175.431 176.870 0.104 0.000 1.057 466 L CA -1.934 52.962 54.840 0.094 0.000 0.811 466 L CB 0.622 42.740 42.059 0.099 0.000 1.184 466 L HN -0.057 nan 8.230 nan 0.000 0.429 467 P HA 0.043 nan 4.420 nan 0.000 0.243 467 P C -0.180 177.173 177.300 0.088 0.000 1.668 467 P CA -0.356 62.803 63.100 0.098 0.000 0.898 467 P CB -0.055 31.696 31.700 0.084 0.000 1.637 468 L N 0.600 121.876 121.223 0.088 0.000 2.455 468 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 468 L C -0.068 176.843 176.870 0.070 0.000 1.174 468 L CA 0.124 54.996 54.840 0.053 0.000 0.869 468 L CB -0.191 41.885 42.059 0.029 0.000 1.130 468 L HN -0.036 nan 8.230 nan 0.000 0.474 469 I N 6.084 126.675 120.570 0.035 0.000 2.304 469 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 469 I C -0.549 175.571 176.117 0.005 0.000 1.018 469 I CA -0.583 60.748 61.300 0.051 0.000 1.260 469 I CB 1.248 39.260 38.000 0.019 0.000 1.390 469 I HN 0.283 nan 8.210 nan 0.000 0.475 470 V N 8.161 128.103 119.914 0.048 0.000 2.333 470 V HA 0.350 4.469 4.120 -0.002 0.000 0.274 470 V C 0.237 176.363 176.094 0.053 0.000 1.028 470 V CA -0.336 61.939 62.300 -0.041 0.000 0.851 470 V CB 0.995 32.754 31.823 -0.106 0.000 1.000 470 V HN 0.478 nan 8.190 nan 0.000 0.456 471 I N 6.388 126.963 120.570 0.009 0.000 2.312 471 I HA 0.434 4.603 4.170 -0.002 0.000 0.290 471 I C -0.294 175.809 176.117 -0.024 0.000 1.008 471 I CA -0.224 61.099 61.300 0.039 0.000 1.226 471 I CB 1.334 39.397 38.000 0.104 0.000 1.371 471 I HN 0.433 nan 8.210 nan 0.000 0.468 472 I N 6.919 127.469 120.570 -0.033 0.000 2.328 472 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 472 I C -0.062 175.989 176.117 -0.109 0.000 1.012 472 I CA -0.524 60.730 61.300 -0.077 0.000 1.195 472 I CB 1.003 38.956 38.000 -0.078 0.000 1.350 472 I HN 0.405 nan 8.210 nan 0.000 0.464 473 M N 5.572 125.109 119.600 -0.106 0.000 2.383 473 M HA 0.128 4.607 4.480 -0.002 0.000 0.337 473 M C -0.049 176.199 176.300 -0.086 0.000 1.422 473 M CA 0.079 55.314 55.300 -0.108 0.000 1.333 473 M CB -0.683 31.879 32.600 -0.063 0.000 1.488 473 M HN 0.395 nan 8.290 nan 0.000 0.454 474 N N 3.770 122.428 118.700 -0.071 0.000 2.521 474 N HA 0.103 4.842 4.740 -0.002 0.000 0.236 474 N C 0.000 175.500 175.510 -0.016 0.000 1.067 474 N CA -0.073 52.964 53.050 -0.022 0.000 0.939 474 N CB 0.373 38.896 38.487 0.061 0.000 1.201 474 N HN 0.417 nan 8.380 nan 0.000 0.511 475 N N 2.239 120.926 118.700 -0.022 0.000 2.279 475 N HA 0.017 4.756 4.740 -0.002 0.000 0.226 475 N C -0.407 175.107 175.510 0.006 0.000 1.126 475 N CA -0.153 52.892 53.050 -0.008 0.000 0.846 475 N CB -0.024 38.457 38.487 -0.009 0.000 1.050 475 N HN 0.420 nan 8.380 nan 0.000 0.502 476 Q N -0.396 119.410 119.800 0.011 0.000 2.434 476 Q HA -0.212 4.127 4.340 -0.002 0.000 0.299 476 Q C -0.959 175.036 176.000 -0.008 0.000 1.286 476 Q CA 1.113 56.925 55.803 0.015 0.000 0.872 476 Q CB -2.208 26.545 28.738 0.025 0.000 1.193 476 Q HN 0.815 nan 8.270 nan 0.000 0.466 477 S N -2.843 112.826 115.700 -0.052 0.000 2.611 477 S HA 0.474 4.943 4.470 -0.002 0.000 0.270 477 S C -1.152 173.398 174.600 -0.085 0.000 1.131 477 S CA -1.170 57.008 58.200 -0.036 0.000 0.826 477 S CB 0.436 63.676 63.200 0.067 0.000 1.095 477 S HN 0.324 nan 8.310 nan 0.000 0.461 478 W N 2.125 123.463 121.300 0.062 0.000 2.351 478 W HA 0.486 5.145 4.660 -0.002 0.000 0.421 478 W C 1.515 178.053 176.519 0.031 0.000 1.000 478 W CA 0.101 57.479 57.345 0.054 0.000 1.610 478 W CB -0.105 29.392 29.460 0.063 0.000 1.700 478 W HN 1.073 nan 8.180 nan 0.000 0.351 479 G N 1.890 110.780 108.800 0.151 0.000 2.511 479 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 479 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 479 G C 1.699 176.551 174.900 -0.080 0.000 1.218 479 G CA 1.264 46.367 45.100 0.004 0.000 0.788 479 G HN 0.539 nan 8.290 nan 0.000 0.560 480 A N 0.558 123.349 122.820 -0.048 0.000 1.940 480 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 480 A C 2.629 180.286 177.584 0.121 0.000 1.176 480 A CA 2.926 54.945 52.037 -0.030 0.000 0.631 480 A CB -1.139 17.855 19.000 -0.009 0.000 0.814 480 A HN 0.555 nan 8.150 nan 0.000 0.446 481 T N -1.471 113.166 114.554 0.138 0.000 2.867 481 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 481 T C 1.842 176.691 174.700 0.247 0.000 1.057 481 T CA 1.268 63.466 62.100 0.162 0.000 1.136 481 T CB -0.470 68.450 68.868 0.087 0.000 0.874 481 T HN 0.297 nan 8.240 nan 0.000 0.466 482 L N 0.115 121.480 121.223 0.237 0.000 2.056 482 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 482 L C 2.809 179.860 176.870 0.302 0.000 1.078 482 L CA 1.497 56.486 54.840 0.249 0.000 0.749 482 L CB -0.396 41.802 42.059 0.233 0.000 0.901 482 L HN 0.374 nan 8.230 nan 0.000 0.433 483 H N -1.636 117.519 119.070 0.141 0.000 2.353 483 H HA -0.251 4.304 4.556 -0.002 0.000 0.300 483 H C 2.062 177.460 175.328 0.116 0.000 1.090 483 H CA 1.703 57.817 56.048 0.110 0.000 1.327 483 H CB -0.090 29.732 29.762 0.100 0.000 1.383 483 H HN 0.433 nan 8.280 nan 0.000 0.508 484 F N 2.137 122.182 119.950 0.159 0.000 2.126 484 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 484 F C 2.493 178.330 175.800 0.061 0.000 1.096 484 F CA 1.515 59.566 58.000 0.084 0.000 1.255 484 F CB -0.133 38.904 39.000 0.062 0.000 0.997 484 F HN 0.094 nan 8.300 nan 0.000 0.479 485 Q N -0.272 119.640 119.800 0.187 0.000 2.084 485 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 485 Q C 2.240 178.222 176.000 -0.031 0.000 0.978 485 Q CA 1.941 57.785 55.803 0.068 0.000 0.844 485 Q CB -0.315 28.511 28.738 0.146 0.000 0.898 485 Q HN 0.613 nan 8.270 nan 0.000 0.426 486 Q N -0.345 119.455 119.800 0.001 0.000 2.083 486 Q HA -0.104 4.235 4.340 -0.002 0.000 0.198 486 Q C 1.970 177.918 176.000 -0.086 0.000 0.969 486 Q CA 0.705 56.488 55.803 -0.033 0.000 0.838 486 Q CB 0.163 28.887 28.738 -0.024 0.000 0.900 486 Q HN 0.258 nan 8.270 nan 0.000 0.436 487 L N -0.379 120.775 121.223 -0.114 0.000 2.095 487 L HA 0.023 4.362 4.340 -0.002 0.000 0.204 487 L C 2.086 178.838 176.870 -0.197 0.000 1.080 487 L CA 1.540 56.300 54.840 -0.134 0.000 0.759 487 L CB -1.243 40.754 42.059 -0.103 0.000 0.914 487 L HN 0.129 nan 8.230 nan 0.000 0.439 488 A N -1.859 120.746 122.820 -0.359 0.000 2.147 488 A HA 0.171 4.490 4.320 -0.002 0.000 0.211 488 A C 1.993 179.395 177.584 -0.304 0.000 1.160 488 A CA 0.816 52.591 52.037 -0.436 0.000 0.781 488 A CB 0.148 18.598 19.000 -0.916 0.000 0.842 488 A HN 0.197 nan 8.150 nan 0.000 0.475 489 V N -1.929 117.841 119.914 -0.240 0.000 2.948 489 V HA 0.544 4.663 4.120 -0.002 0.000 0.234 489 V C 1.015 177.064 176.094 -0.076 0.000 1.205 489 V CA 0.640 62.864 62.300 -0.127 0.000 1.234 489 V CB -0.071 31.703 31.823 -0.082 0.000 1.020 489 V HN 0.842 nan 8.190 nan 0.000 0.491 490 G N 0.112 108.872 108.800 -0.067 0.000 2.358 490 G HA2 0.283 4.242 3.960 -0.002 0.000 0.303 490 G HA3 0.283 4.242 3.960 -0.002 0.000 0.303 490 G C -2.741 172.144 174.900 -0.024 0.000 1.537 490 G CA 0.160 45.236 45.100 -0.041 0.000 0.928 490 G HN -0.055 nan 8.290 nan 0.000 0.656 491 P HA -0.089 nan 4.420 nan 0.000 0.217 491 P C 0.917 178.219 177.300 0.005 0.000 1.150 491 P CA 1.318 64.413 63.100 -0.009 0.000 0.832 491 P CB -0.040 31.653 31.700 -0.012 0.000 0.787 492 N N -0.582 118.121 118.700 0.004 0.000 2.327 492 N HA 0.077 4.816 4.740 -0.002 0.000 0.231 492 N C 0.529 176.049 175.510 0.017 0.000 1.130 492 N CA -0.355 52.702 53.050 0.012 0.000 0.845 492 N CB 0.112 38.604 38.487 0.008 0.000 1.073 492 N HN -0.016 nan 8.380 nan 0.000 0.496 493 R N 1.316 121.828 120.500 0.019 0.000 2.652 493 R HA 0.135 4.474 4.340 -0.002 0.000 0.372 493 R C 0.303 176.631 176.300 0.047 0.000 1.104 493 R CA -0.261 55.855 56.100 0.027 0.000 1.072 493 R CB 0.254 30.562 30.300 0.014 0.000 1.367 493 R HN 0.199 nan 8.270 nan 0.000 0.577 494 V N -0.620 119.327 119.914 0.055 0.000 2.488 494 V HA 0.626 4.745 4.120 -0.002 0.000 0.277 494 V C -0.356 175.783 176.094 0.075 0.000 1.046 494 V CA -0.016 62.331 62.300 0.078 0.000 0.986 494 V CB 1.345 33.221 31.823 0.087 0.000 0.989 494 V HN 0.174 nan 8.190 nan 0.000 0.475 495 T N 3.168 117.773 114.554 0.086 0.000 3.105 495 T HA 0.673 5.022 4.350 -0.002 0.000 0.321 495 T C 0.661 175.413 174.700 0.087 0.000 1.135 495 T CA 0.099 62.245 62.100 0.076 0.000 1.053 495 T CB 1.106 70.009 68.868 0.058 0.000 1.133 495 T HN 1.951 nan 8.240 nan 0.000 0.463 496 G N 2.042 110.900 108.800 0.097 0.000 2.179 496 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 496 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 496 G C 0.634 175.641 174.900 0.178 0.000 1.010 496 G CA 1.095 46.260 45.100 0.109 0.000 0.736 496 G HN 1.281 nan 8.290 nan 0.000 0.513 497 T N -3.365 111.326 114.554 0.229 0.000 3.003 497 T HA 0.411 4.760 4.350 -0.002 0.000 0.261 497 T C 0.924 175.837 174.700 0.355 0.000 1.003 497 T CA -0.098 62.215 62.100 0.354 0.000 0.917 497 T CB 0.620 69.637 68.868 0.248 0.000 1.084 497 T HN 0.460 nan 8.240 nan 0.000 0.522 498 R N 0.994 121.632 120.500 0.231 0.000 2.404 498 R HA 0.627 4.966 4.340 -0.002 0.000 0.291 498 R C -0.748 175.611 176.300 0.098 0.000 1.025 498 R CA -0.438 55.744 56.100 0.138 0.000 0.991 498 R CB 1.116 31.476 30.300 0.099 0.000 1.053 498 R HN 0.257 nan 8.270 nan 0.000 0.479 499 L N 3.003 124.235 121.223 0.016 0.000 2.678 499 L HA 0.246 4.585 4.340 -0.002 0.000 0.250 499 L C -0.204 176.662 176.870 -0.006 0.000 1.455 499 L CA 0.038 54.861 54.840 -0.028 0.000 0.823 499 L CB 0.976 42.930 42.059 -0.174 0.000 1.107 499 L HN 0.583 nan 8.230 nan 0.000 0.514 500 E N 1.363 121.568 120.200 0.007 0.000 2.452 500 E HA 0.136 4.485 4.350 -0.002 0.000 0.293 500 E C -0.368 176.219 176.600 -0.022 0.000 1.535 500 E CA -0.144 56.257 56.400 0.001 0.000 1.816 500 E CB 0.071 29.777 29.700 0.011 0.000 1.494 500 E HN 0.370 nan 8.360 nan 0.000 0.464 501 N N -0.116 118.556 118.700 -0.046 0.000 2.504 501 N HA 0.455 5.194 4.740 -0.002 0.000 0.268 501 N C -1.323 174.070 175.510 -0.196 0.000 1.184 501 N CA 0.094 53.089 53.050 -0.092 0.000 0.875 501 N CB 1.870 40.318 38.487 -0.065 0.000 1.630 501 N HN 0.144 nan 8.380 nan 0.000 0.486 502 G N 0.753 109.395 108.800 -0.263 0.000 3.225 502 G HA2 0.048 4.007 3.960 -0.002 0.000 0.686 502 G HA3 0.048 4.007 3.960 -0.002 0.000 0.686 502 G C -0.947 173.581 174.900 -0.620 0.000 1.105 502 G CA -0.347 44.480 45.100 -0.454 0.000 0.831 502 G HN 0.686 nan 8.290 nan 0.000 0.578 503 S N 1.903 117.305 115.700 -0.497 0.000 2.464 503 S HA 0.536 5.005 4.470 -0.002 0.000 0.313 503 S C 1.378 175.678 174.600 -0.499 0.000 1.078 503 S CA -0.442 57.453 58.200 -0.509 0.000 1.096 503 S CB -0.002 62.878 63.200 -0.533 0.000 1.032 503 S HN 0.544 nan 8.310 nan 0.000 0.498 504 Y N 3.645 123.883 120.300 -0.104 0.000 2.293 504 Y HA -0.116 4.433 4.550 -0.002 0.000 0.291 504 Y C 2.593 178.462 175.900 -0.051 0.000 1.137 504 Y CA 1.702 59.796 58.100 -0.011 0.000 1.202 504 Y CB -0.572 37.947 38.460 0.099 0.000 0.990 504 Y HN 0.850 nan 8.280 nan 0.000 0.537 505 H N -2.237 116.902 119.070 0.115 0.000 2.423 505 H HA 0.047 4.602 4.556 -0.002 0.000 0.297 505 H C 2.295 177.598 175.328 -0.042 0.000 1.075 505 H CA 1.211 57.280 56.048 0.035 0.000 1.342 505 H CB -0.894 28.931 29.762 0.105 0.000 1.395 505 H HN 0.353 nan 8.280 nan 0.000 0.530 506 G N 1.255 109.756 108.800 -0.498 0.000 2.408 506 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.217 506 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.217 506 G C 1.869 176.636 174.900 -0.220 0.000 1.150 506 G CA 1.070 45.972 45.100 -0.331 0.000 0.776 506 G HN 0.350 nan 8.290 nan 0.000 0.542 507 V N 1.642 121.445 119.914 -0.185 0.000 2.295 507 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 507 V C 3.340 179.370 176.094 -0.107 0.000 1.049 507 V CA 2.073 64.305 62.300 -0.112 0.000 1.024 507 V CB -0.923 30.940 31.823 0.067 0.000 0.648 507 V HN 0.457 nan 8.190 nan 0.000 0.447 508 A N -0.015 122.660 122.820 -0.243 0.000 1.908 508 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 508 A C 2.411 179.896 177.584 -0.165 0.000 1.181 508 A CA 2.176 53.908 52.037 -0.508 0.000 0.627 508 A CB -0.800 17.567 19.000 -1.055 0.000 0.818 508 A HN 0.589 nan 8.150 nan 0.000 0.445 509 A N -0.236 122.502 122.820 -0.136 0.000 1.933 509 A HA 0.185 4.504 4.320 -0.002 0.000 0.218 509 A C 2.449 179.987 177.584 -0.077 0.000 1.175 509 A CA 1.916 53.905 52.037 -0.080 0.000 0.628 509 A CB -0.904 18.052 19.000 -0.074 0.000 0.814 509 A HN 1.081 nan 8.150 nan 0.000 0.444 510 A N -1.503 121.227 122.820 -0.150 0.000 2.019 510 A HA 0.054 4.373 4.320 -0.002 0.000 0.219 510 A C 1.664 179.108 177.584 -0.234 0.000 1.164 510 A CA 1.251 53.151 52.037 -0.229 0.000 0.644 510 A CB -0.615 18.173 19.000 -0.353 0.000 0.805 510 A HN 0.451 nan 8.150 nan 0.000 0.449 511 F N -1.040 118.911 119.950 0.001 0.000 2.789 511 F HA 0.328 4.854 4.527 -0.002 0.000 0.300 511 F C 1.918 177.750 175.800 0.054 0.000 1.132 511 F CA 0.481 58.513 58.000 0.053 0.000 1.404 511 F CB 0.087 39.166 39.000 0.131 0.000 1.114 511 F HN 0.369 nan 8.300 nan 0.000 0.584 512 G N -0.297 108.599 108.800 0.159 0.000 2.179 512 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.220 512 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.220 512 G C 0.344 175.304 174.900 0.100 0.000 0.990 512 G CA -0.212 44.952 45.100 0.106 0.000 0.646 512 G HN 0.585 nan 8.290 nan 0.000 0.517 513 A N 0.111 123.001 122.820 0.116 0.000 2.286 513 A HA 0.608 4.927 4.320 -0.002 0.000 0.286 513 A C 0.041 177.642 177.584 0.029 0.000 1.097 513 A CA -0.150 51.954 52.037 0.112 0.000 0.821 513 A CB 0.436 19.547 19.000 0.185 0.000 1.076 513 A HN 0.182 nan 8.150 nan 0.000 0.490 514 D N 0.861 121.290 120.400 0.048 0.000 2.383 514 D HA 0.416 5.055 4.640 -0.002 0.000 0.252 514 D C 0.301 176.559 176.300 -0.069 0.000 1.166 514 D CA 0.976 54.949 54.000 -0.046 0.000 0.879 514 D CB 1.110 41.917 40.800 0.012 0.000 1.164 514 D HN 0.643 nan 8.370 nan 0.000 0.462 515 G N 1.968 110.652 108.800 -0.194 0.000 2.502 515 G HA2 0.474 4.433 3.960 -0.002 0.000 0.311 515 G HA3 0.474 4.433 3.960 -0.002 0.000 0.311 515 G C -1.191 173.607 174.900 -0.169 0.000 1.270 515 G CA -0.535 44.532 45.100 -0.056 0.000 0.948 515 G HN 0.289 nan 8.290 nan 0.000 0.487 516 Y N 1.016 121.351 120.300 0.059 0.000 2.409 516 Y HA 0.525 5.074 4.550 -0.002 0.000 0.339 516 Y C 0.335 176.152 175.900 -0.138 0.000 1.033 516 Y CA -0.904 57.161 58.100 -0.057 0.000 1.094 516 Y CB 2.220 40.668 38.460 -0.020 0.000 1.210 516 Y HN 0.801 nan 8.280 nan 0.000 0.456 517 H N 0.158 119.138 119.070 -0.150 0.000 2.658 517 H HA 0.751 5.306 4.556 -0.002 0.000 0.337 517 H C -1.373 173.895 175.328 -0.099 0.000 1.009 517 H CA -1.264 54.600 56.048 -0.307 0.000 1.231 517 H CB 1.029 30.310 29.762 -0.802 0.000 1.508 517 H HN 0.513 nan 8.280 nan 0.000 0.517 518 V N 0.941 120.859 119.914 0.007 0.000 3.102 518 V HA 0.584 4.703 4.120 -0.002 0.000 0.312 518 V C -0.659 175.440 176.094 0.009 0.000 1.135 518 V CA -0.672 61.634 62.300 0.011 0.000 1.022 518 V CB 2.493 34.345 31.823 0.049 0.000 1.056 518 V HN 1.047 nan 8.190 nan 0.000 0.436 519 D N -0.189 120.225 120.400 0.024 0.000 2.567 519 D HA 0.232 4.871 4.640 -0.002 0.000 0.268 519 D C 0.166 176.482 176.300 0.026 0.000 1.448 519 D CA 0.745 54.755 54.000 0.016 0.000 0.811 519 D CB 0.097 40.918 40.800 0.035 0.000 1.192 519 D HN 1.070 nan 8.370 nan 0.000 0.488 520 S N -1.550 114.178 115.700 0.047 0.000 2.638 520 S HA 0.492 4.961 4.470 -0.002 0.000 0.274 520 S C 0.865 175.526 174.600 0.102 0.000 1.157 520 S CA -0.326 57.909 58.200 0.058 0.000 0.826 520 S CB 1.548 64.771 63.200 0.038 0.000 1.139 520 S HN -0.197 nan 8.310 nan 0.000 0.474 521 V N 1.251 121.212 119.914 0.077 0.000 2.287 521 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 521 V C 2.746 178.871 176.094 0.052 0.000 1.053 521 V CA 2.441 64.787 62.300 0.077 0.000 1.027 521 V CB -1.073 30.745 31.823 -0.008 0.000 0.646 521 V HN 1.020 nan 8.190 nan 0.000 0.447 522 E N 0.591 120.804 120.200 0.022 0.000 2.051 522 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 522 E C 2.387 178.996 176.600 0.015 0.000 0.991 522 E CA 1.744 58.147 56.400 0.003 0.000 0.799 522 E CB -0.092 29.606 29.700 -0.004 0.000 0.748 522 E HN 0.763 nan 8.360 nan 0.000 0.449 523 S N 0.119 115.845 115.700 0.043 0.000 2.371 523 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 523 S C 1.916 176.572 174.600 0.093 0.000 1.029 523 S CA 0.704 58.932 58.200 0.047 0.000 0.978 523 S CB -0.556 62.668 63.200 0.039 0.000 0.833 523 S HN 0.353 nan 8.310 nan 0.000 0.466 524 F N 3.138 123.055 119.950 -0.055 0.000 2.146 524 F HA 0.067 4.593 4.527 -0.002 0.000 0.298 524 F C 2.388 178.132 175.800 -0.093 0.000 1.096 524 F CA 0.883 58.840 58.000 -0.073 0.000 1.275 524 F CB -1.106 37.866 39.000 -0.048 0.000 1.008 524 F HN 0.197 nan 8.300 nan 0.000 0.480 525 S N 0.700 116.292 115.700 -0.181 0.000 2.359 525 S HA -0.207 4.262 4.470 -0.002 0.000 0.224 525 S C 2.385 176.864 174.600 -0.202 0.000 1.035 525 S CA 1.307 59.358 58.200 -0.249 0.000 1.018 525 S CB -0.988 62.142 63.200 -0.117 0.000 0.876 525 S HN 0.528 nan 8.310 nan 0.000 0.448 526 A N 1.553 124.301 122.820 -0.119 0.000 1.877 526 A HA 0.119 4.438 4.320 -0.002 0.000 0.216 526 A C 2.377 179.863 177.584 -0.163 0.000 1.186 526 A CA 1.743 53.719 52.037 -0.101 0.000 0.620 526 A CB -1.139 17.835 19.000 -0.043 0.000 0.822 526 A HN 0.522 nan 8.150 nan 0.000 0.443 527 A N -0.609 122.096 122.820 -0.193 0.000 1.902 527 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 527 A C 2.134 179.365 177.584 -0.589 0.000 1.181 527 A CA 1.739 53.519 52.037 -0.428 0.000 0.623 527 A CB -0.618 18.199 19.000 -0.304 0.000 0.818 527 A HN 0.684 nan 8.150 nan 0.000 0.443 528 L N -0.304 120.642 121.223 -0.463 0.000 2.093 528 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 528 L C 2.621 179.192 176.870 -0.498 0.000 1.085 528 L CA 2.057 56.588 54.840 -0.515 0.000 0.755 528 L CB -0.775 40.853 42.059 -0.718 0.000 0.904 528 L HN 0.336 nan 8.230 nan 0.000 0.435 529 A N -1.139 121.438 122.820 -0.406 0.000 1.902 529 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 529 A C 2.201 179.643 177.584 -0.237 0.000 1.181 529 A CA 1.760 53.636 52.037 -0.268 0.000 0.623 529 A CB -0.530 18.394 19.000 -0.127 0.000 0.818 529 A HN 0.633 nan 8.150 nan 0.000 0.443 530 Q N -0.710 118.949 119.800 -0.235 0.000 2.084 530 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 530 Q C 2.435 178.301 176.000 -0.225 0.000 0.978 530 Q CA 1.377 57.056 55.803 -0.207 0.000 0.844 530 Q CB -0.373 28.351 28.738 -0.023 0.000 0.898 530 Q HN 0.681 nan 8.270 nan 0.000 0.426 531 A N 0.568 123.267 122.820 -0.202 0.000 1.933 531 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 531 A C 1.933 179.475 177.584 -0.071 0.000 1.175 531 A CA 1.015 53.017 52.037 -0.059 0.000 0.628 531 A CB -0.421 18.492 19.000 -0.146 0.000 0.814 531 A HN 0.245 nan 8.150 nan 0.000 0.444 532 L N -0.598 120.526 121.223 -0.164 0.000 2.201 532 L HA -0.051 4.288 4.340 -0.002 0.000 0.212 532 L C 2.774 179.578 176.870 -0.110 0.000 1.105 532 L CA 1.703 56.465 54.840 -0.129 0.000 0.775 532 L CB -1.237 40.716 42.059 -0.176 0.000 0.913 532 L HN 0.426 nan 8.230 nan 0.000 0.440 533 A N -2.315 120.385 122.820 -0.199 0.000 2.119 533 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 533 A C 0.753 178.214 177.584 -0.206 0.000 1.152 533 A CA 0.458 52.354 52.037 -0.235 0.000 0.708 533 A CB -0.486 18.310 19.000 -0.340 0.000 0.805 533 A HN 0.386 nan 8.150 nan 0.000 0.460 534 H N -1.124 117.962 119.070 0.027 0.000 2.502 534 H HA 0.268 4.823 4.556 -0.002 0.000 0.338 534 H C -0.658 174.697 175.328 0.043 0.000 1.155 534 H CA -0.953 55.121 56.048 0.044 0.000 1.237 534 H CB 0.867 30.670 29.762 0.069 0.000 1.534 534 H HN 0.207 nan 8.280 nan 0.000 0.523 535 N N 1.905 120.717 118.700 0.186 0.000 3.209 535 N HA 0.087 4.826 4.740 -0.002 0.000 0.309 535 N C -0.791 174.788 175.510 0.115 0.000 1.384 535 N CA -0.164 52.957 53.050 0.118 0.000 1.173 535 N CB -0.172 38.368 38.487 0.087 0.000 1.460 535 N HN 0.420 nan 8.380 nan 0.000 0.534 536 R N 0.332 120.917 120.500 0.141 0.000 2.698 536 R HA 0.474 4.813 4.340 -0.002 0.000 0.275 536 R C -2.636 173.756 176.300 0.155 0.000 1.001 536 R CA -1.804 54.374 56.100 0.130 0.000 0.896 536 R CB 1.891 32.257 30.300 0.110 0.000 1.218 536 R HN 0.201 nan 8.270 nan 0.000 0.462 537 P HA 0.156 nan 4.420 nan 0.000 0.271 537 P C -1.266 176.183 177.300 0.248 0.000 1.216 537 P CA -0.090 63.136 63.100 0.209 0.000 0.776 537 P CB 1.208 33.054 31.700 0.243 0.000 0.881 538 A N 2.063 125.055 122.820 0.286 0.000 2.539 538 A HA 0.600 4.919 4.320 -0.002 0.000 0.296 538 A C -1.332 176.471 177.584 0.366 0.000 1.073 538 A CA -0.545 51.686 52.037 0.324 0.000 0.700 538 A CB 1.494 20.702 19.000 0.347 0.000 1.296 538 A HN 0.643 nan 8.150 nan 0.000 0.405 539 C N 2.382 121.887 119.300 0.342 0.000 2.381 539 C HA 0.756 5.215 4.460 -0.002 0.000 0.328 539 C C -1.039 174.152 174.990 0.337 0.000 1.190 539 C CA -0.523 58.682 59.018 0.311 0.000 1.369 539 C CB -1.065 26.731 27.740 0.094 0.000 2.029 539 C HN 0.604 nan 8.230 nan 0.000 0.448 540 I N 6.466 127.192 120.570 0.260 0.000 2.371 540 I HA 0.301 4.470 4.170 -0.002 0.000 0.282 540 I C 0.273 176.465 176.117 0.124 0.000 1.031 540 I CA 0.082 61.511 61.300 0.215 0.000 1.180 540 I CB 0.561 38.664 38.000 0.172 0.000 1.336 540 I HN 0.699 nan 8.210 nan 0.000 0.467 541 N N 6.350 125.141 118.700 0.153 0.000 2.402 541 N HA 0.241 4.980 4.740 -0.002 0.000 0.252 541 N C -1.002 174.514 175.510 0.011 0.000 1.118 541 N CA -0.322 52.809 53.050 0.136 0.000 0.945 541 N CB 0.903 39.583 38.487 0.321 0.000 1.147 541 N HN 0.284 nan 8.380 nan 0.000 0.495 542 V N 3.035 122.887 119.914 -0.103 0.000 2.311 542 V HA 0.337 4.456 4.120 -0.002 0.000 0.275 542 V C 0.469 176.484 176.094 -0.132 0.000 1.022 542 V CA -1.046 61.112 62.300 -0.236 0.000 0.830 542 V CB 0.735 32.207 31.823 -0.585 0.000 1.012 542 V HN 0.720 nan 8.190 nan 0.000 0.452 543 A N 5.055 127.834 122.820 -0.068 0.000 2.484 543 A HA 0.529 4.848 4.320 -0.002 0.000 0.268 543 A C -0.210 177.337 177.584 -0.061 0.000 1.114 543 A CA 0.184 52.202 52.037 -0.032 0.000 0.780 543 A CB 0.384 19.387 19.000 0.004 0.000 1.061 543 A HN 0.761 nan 8.150 nan 0.000 0.505 544 V N 2.599 122.475 119.914 -0.064 0.000 2.914 544 V HA 0.715 4.834 4.120 -0.002 0.000 0.314 544 V C 0.584 176.636 176.094 -0.070 0.000 1.084 544 V CA -0.185 62.062 62.300 -0.088 0.000 0.963 544 V CB 1.966 33.713 31.823 -0.127 0.000 1.025 544 V HN 1.323 nan 8.190 nan 0.000 0.432 545 A N 3.865 126.625 122.820 -0.100 0.000 2.462 545 A HA 0.406 4.725 4.320 -0.002 0.000 0.243 545 A C 0.468 178.010 177.584 -0.070 0.000 1.076 545 A CA 0.208 52.194 52.037 -0.084 0.000 0.773 545 A CB 0.474 19.400 19.000 -0.122 0.000 1.010 545 A HN 1.065 nan 8.150 nan 0.000 0.493 546 L N 0.938 122.167 121.223 0.010 0.000 2.316 546 L HA 0.144 4.483 4.340 -0.002 0.000 0.207 546 L C 1.405 178.416 176.870 0.235 0.000 1.070 546 L CA 1.661 56.559 54.840 0.097 0.000 0.820 546 L CB -0.456 41.668 42.059 0.107 0.000 0.992 546 L HN 0.725 nan 8.230 nan 0.000 0.466 547 D N 0.225 120.708 120.400 0.138 0.000 2.149 547 D HA -0.076 4.563 4.640 -0.002 0.000 0.198 547 D C -1.387 174.998 176.300 0.141 0.000 0.990 547 D CA 0.822 54.889 54.000 0.111 0.000 0.839 547 D CB -1.655 39.170 40.800 0.042 0.000 0.948 547 D HN 0.316 nan 8.370 nan 0.000 0.460 548 P HA 0.041 nan 4.420 nan 0.000 0.262 548 P C -0.220 177.400 177.300 0.535 0.000 1.182 548 P CA 0.333 63.580 63.100 0.245 0.000 0.761 548 P CB 0.405 32.027 31.700 -0.130 0.000 0.795 549 I N 6.053 126.874 120.570 0.419 0.000 2.312 549 I HA 0.263 4.432 4.170 -0.002 0.000 0.290 549 I C -1.881 174.234 176.117 -0.005 0.000 1.008 549 I CA -2.536 58.918 61.300 0.257 0.000 1.226 549 I CB 1.369 39.420 38.000 0.085 0.000 1.371 549 I HN 0.180 nan 8.210 nan 0.000 0.468 550 P HA 0.169 nan 4.420 nan 0.000 0.271 550 P C -2.295 174.658 177.300 -0.577 0.000 1.216 550 P CA -1.452 60.872 63.100 -1.293 0.000 0.776 550 P CB 0.426 31.155 31.700 -1.618 0.000 0.881 551 P HA -0.198 nan 4.420 nan 0.000 0.216 551 P C 1.319 178.459 177.300 -0.267 0.000 1.154 551 P CA 1.647 64.582 63.100 -0.276 0.000 0.865 551 P CB 0.000 31.568 31.700 -0.220 0.000 0.789 552 E N -0.676 119.356 120.200 -0.279 0.000 2.347 552 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 552 E C 1.931 178.434 176.600 -0.163 0.000 1.008 552 E CA 0.648 56.928 56.400 -0.201 0.000 0.852 552 E CB -0.263 29.355 29.700 -0.137 0.000 0.783 552 E HN 0.499 nan 8.360 nan 0.000 0.505 553 E N 0.694 120.780 120.200 -0.190 0.000 2.072 553 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 553 E C 2.112 178.682 176.600 -0.050 0.000 0.982 553 E CA 0.446 56.786 56.400 -0.101 0.000 0.803 553 E CB 0.041 29.695 29.700 -0.077 0.000 0.755 553 E HN 0.162 nan 8.360 nan 0.000 0.453 554 L N 1.191 122.366 121.223 -0.079 0.000 2.131 554 L HA -0.024 4.315 4.340 -0.002 0.000 0.210 554 L C 1.605 178.442 176.870 -0.056 0.000 1.092 554 L CA 0.570 55.377 54.840 -0.054 0.000 0.759 554 L CB -0.471 41.547 42.059 -0.068 0.000 0.903 554 L HN 0.301 nan 8.230 nan 0.000 0.435 555 I N 0.000 120.502 120.570 -0.113 0.000 2.984 555 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 555 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 555 I CB 0.000 37.787 38.000 -0.356 0.000 1.214 555 I HN 0.000 nan 8.210 nan 0.000 0.494