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 1nez_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT ALSRPAISEP WYIAVGYLDD TQFARFDSAG ETGTYKLSAP DATA SEQUENCE WVEQEGPEYW ARETEIVTSN AQFFRENLQT MLDYYNLSQN GSHTIQVMYG DATA SEQUENCE CEVEFFGSLF RAYEQHGYDG QDYIALNEDL KTWTAADMAA EITRSKWEQA DATA SEQUENCE GYTELRRTYL EGPCKDSLLR YLENRKKTQE CTDPPKTHVT HHARPEGDVT DATA SEQUENCE LRcWALGFYP AHITLTWQLN GEELIQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQKYTcH VYHEGLPEPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.757 174.900 -0.238 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N 1.356 116.825 115.700 -0.384 0.000 2.433 2 S HA 0.675 5.145 4.470 0.000 0.000 0.310 2 S C -0.931 173.351 174.600 -0.530 0.000 1.097 2 S CA -0.596 57.385 58.200 -0.365 0.000 1.103 2 S CB 0.267 63.343 63.200 -0.205 0.000 0.992 2 S HN 0.337 nan 8.310 nan 0.000 0.469 3 H N 2.035 121.001 119.070 -0.173 0.000 2.569 3 H HA 0.582 5.138 4.556 0.000 0.000 0.357 3 H C -0.167 175.151 175.328 -0.017 0.000 1.153 3 H CA -0.599 55.407 56.048 -0.071 0.000 1.193 3 H CB 1.953 31.667 29.762 -0.081 0.000 1.602 3 H HN 0.686 nan 8.280 nan 0.000 0.523 4 S N 1.981 117.791 115.700 0.184 0.000 2.599 4 S HA 0.609 5.079 4.470 0.000 0.000 0.294 4 S C -0.969 173.785 174.600 0.258 0.000 1.094 4 S CA -0.938 57.376 58.200 0.190 0.000 0.931 4 S CB 2.335 65.656 63.200 0.200 0.000 1.093 4 S HN 0.370 nan 8.310 nan 0.000 0.488 5 L N 1.385 122.763 121.223 0.258 0.000 2.404 5 L HA 0.680 5.020 4.340 0.000 0.000 0.272 5 L C -0.931 176.126 176.870 0.312 0.000 0.980 5 L CA -0.235 54.800 54.840 0.324 0.000 0.836 5 L CB 1.422 43.653 42.059 0.287 0.000 1.238 5 L HN 0.906 nan 8.230 nan 0.000 0.408 6 R N 3.916 124.578 120.500 0.270 0.000 2.725 6 R HA 0.550 4.890 4.340 0.000 0.000 0.277 6 R C -1.785 174.515 176.300 0.001 0.000 0.987 6 R CA -0.778 55.445 56.100 0.205 0.000 0.901 6 R CB 2.145 32.586 30.300 0.236 0.000 1.207 6 R HN 0.433 nan 8.270 nan 0.000 0.463 7 Y N 1.235 121.546 120.300 0.019 0.000 2.341 7 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 7 Y C -0.615 175.266 175.900 -0.031 0.000 0.965 7 Y CA -0.714 57.408 58.100 0.037 0.000 1.108 7 Y CB 1.344 39.673 38.460 -0.219 0.000 1.180 7 Y HN 0.384 nan 8.280 nan 0.000 0.458 8 F N 3.411 123.510 119.950 0.248 0.000 2.347 8 F HA 0.398 4.925 4.527 0.000 0.000 0.366 8 F C -0.904 175.056 175.800 0.267 0.000 1.107 8 F CA -1.284 56.864 58.000 0.246 0.000 1.058 8 F CB 0.352 39.459 39.000 0.177 0.000 1.236 8 F HN 0.347 nan 8.300 nan 0.000 0.456 9 Y N 1.008 121.472 120.300 0.274 0.000 2.342 9 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 9 Y C 0.353 176.415 175.900 0.270 0.000 1.067 9 Y CA -1.131 57.151 58.100 0.303 0.000 1.128 9 Y CB 1.882 40.537 38.460 0.325 0.000 1.200 9 Y HN 0.350 nan 8.280 nan 0.000 0.464 10 T N 2.835 117.646 114.554 0.428 0.000 2.906 10 T HA 0.743 5.093 4.350 0.000 0.000 0.302 10 T C -0.755 174.163 174.700 0.362 0.000 1.002 10 T CA -0.717 61.581 62.100 0.330 0.000 0.988 10 T CB 0.705 69.720 68.868 0.245 0.000 0.972 10 T HN 0.724 nan 8.240 nan 0.000 0.447 11 A N 3.731 126.767 122.820 0.360 0.000 2.355 11 A HA 0.934 5.254 4.320 0.000 0.000 0.324 11 A C -0.984 176.784 177.584 0.306 0.000 1.117 11 A CA -0.721 51.567 52.037 0.417 0.000 0.785 11 A CB 0.872 20.146 19.000 0.457 0.000 1.254 11 A HN 0.784 nan 8.150 nan 0.000 0.453 12 L N 1.096 122.515 121.223 0.327 0.000 2.346 12 L HA 0.631 4.971 4.340 0.000 0.000 0.276 12 L C 0.320 177.307 176.870 0.195 0.000 1.006 12 L CA -0.439 54.534 54.840 0.223 0.000 0.817 12 L CB 2.273 44.449 42.059 0.194 0.000 1.272 12 L HN 0.608 nan 8.230 nan 0.000 0.421 13 S N 3.496 119.273 115.700 0.128 0.000 2.601 13 S HA 0.535 5.005 4.470 0.000 0.000 0.312 13 S C -0.667 173.982 174.600 0.082 0.000 1.107 13 S CA -0.784 57.465 58.200 0.083 0.000 1.129 13 S CB 0.064 63.295 63.200 0.052 0.000 0.982 13 S HN 0.677 nan 8.310 nan 0.000 0.469 14 R N 3.553 124.091 120.500 0.063 0.000 2.721 14 R HA 0.367 4.707 4.340 0.000 0.000 0.272 14 R C -2.987 173.332 176.300 0.031 0.000 1.721 14 R CA -1.644 54.484 56.100 0.047 0.000 1.325 14 R CB 0.585 30.914 30.300 0.049 0.000 1.271 14 R HN 0.228 nan 8.270 nan 0.000 0.556 15 P HA -0.027 nan 4.420 nan 0.000 0.261 15 P C 0.428 177.734 177.300 0.009 0.000 1.297 15 P CA 0.824 63.928 63.100 0.006 0.000 0.757 15 P CB 0.363 32.065 31.700 0.004 0.000 1.149 16 A N -0.718 122.111 122.820 0.016 0.000 2.470 16 A HA 0.391 4.711 4.320 0.000 0.000 0.251 16 A C 0.665 178.260 177.584 0.019 0.000 1.245 16 A CA -0.068 51.977 52.037 0.014 0.000 0.932 16 A CB -0.240 18.767 19.000 0.012 0.000 1.037 16 A HN 0.218 nan 8.150 nan 0.000 0.522 17 I N -5.510 115.076 120.570 0.026 0.000 3.339 17 I HA 0.435 4.605 4.170 0.000 0.000 0.318 17 I C 0.420 176.566 176.117 0.048 0.000 1.300 17 I CA -0.987 60.334 61.300 0.035 0.000 0.906 17 I CB 0.877 38.900 38.000 0.038 0.000 1.317 17 I HN -0.103 nan 8.210 nan 0.000 0.492 18 S N 0.005 115.739 115.700 0.057 0.000 2.817 18 S HA 0.075 4.545 4.470 0.000 0.000 0.252 18 S C 0.117 174.792 174.600 0.124 0.000 1.397 18 S CA 0.539 58.786 58.200 0.078 0.000 0.986 18 S CB 0.085 63.326 63.200 0.068 0.000 0.947 18 S HN 0.711 nan 8.310 nan 0.000 0.554 19 E N 0.718 121.024 120.200 0.177 0.000 3.284 19 E HA 0.239 4.589 4.350 0.000 0.000 0.277 19 E C -2.493 174.292 176.600 0.308 0.000 1.218 19 E CA -1.138 55.450 56.400 0.313 0.000 0.925 19 E CB 1.401 31.381 29.700 0.466 0.000 1.409 19 E HN 0.339 nan 8.360 nan 0.000 0.388 20 P HA 0.010 nan 4.420 nan 0.000 0.236 20 P C 0.616 177.930 177.300 0.024 0.000 1.709 20 P CA -0.308 62.796 63.100 0.007 0.000 0.942 20 P CB -0.620 31.081 31.700 0.000 0.000 1.615 21 W N 0.917 122.249 121.300 0.053 0.000 2.296 21 W HA -0.215 4.445 4.660 0.000 0.000 0.296 21 W C -0.234 176.413 176.519 0.214 0.000 1.220 21 W CA 0.955 58.371 57.345 0.119 0.000 1.223 21 W CB -1.236 28.305 29.460 0.135 0.000 1.139 21 W HN 0.174 nan 8.180 nan 0.000 0.534 22 Y N -0.460 119.566 120.300 -0.458 0.000 2.479 22 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 22 Y C -1.262 174.519 175.900 -0.198 0.000 1.055 22 Y CA -3.201 54.761 58.100 -0.231 0.000 1.023 22 Y CB 0.524 38.877 38.460 -0.178 0.000 1.287 22 Y HN -0.070 nan 8.280 nan 0.000 0.447 23 I N 4.116 124.767 120.570 0.135 0.000 2.608 23 I HA 0.881 5.051 4.170 0.000 0.000 0.295 23 I C -0.823 175.456 176.117 0.269 0.000 1.049 23 I CA -1.384 59.939 61.300 0.038 0.000 1.063 23 I CB 2.224 40.232 38.000 0.013 0.000 1.248 23 I HN 0.933 nan 8.210 nan 0.000 0.424 24 A N 5.149 128.097 122.820 0.213 0.000 2.427 24 A HA 0.797 5.117 4.320 0.000 0.000 0.298 24 A C -1.002 176.699 177.584 0.195 0.000 1.036 24 A CA -0.575 51.513 52.037 0.085 0.000 0.701 24 A CB 1.795 20.614 19.000 -0.301 0.000 1.250 24 A HN 0.574 nan 8.150 nan 0.000 0.412 25 V N -0.089 119.947 119.914 0.203 0.000 2.680 25 V HA 0.997 5.117 4.120 0.000 0.000 0.309 25 V C 0.148 176.346 176.094 0.173 0.000 1.052 25 V CA -0.088 62.278 62.300 0.109 0.000 0.908 25 V CB 1.513 33.389 31.823 0.090 0.000 1.001 25 V HN 1.509 nan 8.190 nan 0.000 0.431 26 G N 2.549 111.207 108.800 -0.236 0.000 2.461 26 G HA2 0.704 4.664 3.960 0.000 0.000 0.323 26 G HA3 0.704 4.664 3.960 0.000 0.000 0.323 26 G C -1.851 172.710 174.900 -0.565 0.000 1.229 26 G CA -0.584 44.223 45.100 -0.488 0.000 0.941 26 G HN 0.668 nan 8.290 nan 0.000 0.477 27 Y N 0.204 120.475 120.300 -0.049 0.000 2.536 27 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 27 Y C -0.346 175.891 175.900 0.561 0.000 1.000 27 Y CA -1.206 57.059 58.100 0.276 0.000 1.051 27 Y CB 2.640 41.256 38.460 0.260 0.000 1.259 27 Y HN 0.482 nan 8.280 nan 0.000 0.468 28 L N 3.590 125.293 121.223 0.801 0.000 2.294 28 L HA 0.537 4.877 4.340 0.000 0.000 0.283 28 L C -0.258 176.919 176.870 0.512 0.000 1.015 28 L CA -0.078 55.121 54.840 0.600 0.000 0.831 28 L CB -0.306 42.033 42.059 0.466 0.000 1.217 28 L HN 0.799 nan 8.230 nan 0.000 0.420 29 D N 2.160 122.809 120.400 0.415 0.000 3.685 29 D HA -0.294 4.346 4.640 0.000 0.000 0.152 29 D C 0.106 176.635 176.300 0.381 0.000 0.966 29 D CA 1.838 56.047 54.000 0.349 0.000 1.085 29 D CB -0.162 40.877 40.800 0.399 0.000 0.521 29 D HN 0.701 nan 8.370 nan 0.000 0.543 30 D N 0.458 121.091 120.400 0.389 0.000 2.325 30 D HA 0.103 4.743 4.640 0.000 0.000 0.225 30 D C -0.148 176.587 176.300 0.724 0.000 1.096 30 D CA 0.538 54.787 54.000 0.414 0.000 0.844 30 D CB 0.139 41.006 40.800 0.113 0.000 0.925 30 D HN 0.074 nan 8.370 nan 0.000 0.513 31 T N 0.915 115.913 114.554 0.740 0.000 2.771 31 T HA 0.183 4.533 4.350 0.000 0.000 0.281 31 T C 0.061 174.994 174.700 0.387 0.000 0.982 31 T CA -0.570 61.884 62.100 0.591 0.000 0.978 31 T CB 2.502 71.711 68.868 0.569 0.000 0.930 31 T HN -0.038 nan 8.240 nan 0.000 0.447 32 Q N 2.388 122.144 119.800 -0.075 0.000 2.314 32 Q HA 0.279 4.619 4.340 0.000 0.000 0.258 32 Q C -0.175 175.701 176.000 -0.206 0.000 0.954 32 Q CA -0.276 55.153 55.803 -0.623 0.000 0.890 32 Q CB 0.334 28.544 28.738 -0.881 0.000 1.210 32 Q HN 0.815 nan 8.270 nan 0.000 0.410 33 F N 1.283 121.122 119.950 -0.185 0.000 2.746 33 F HA 0.714 5.241 4.527 0.000 0.000 0.313 33 F C -0.279 175.277 175.800 -0.406 0.000 1.095 33 F CA -0.119 57.712 58.000 -0.281 0.000 1.224 33 F CB 0.535 39.463 39.000 -0.119 0.000 1.060 33 F HN 0.463 nan 8.300 nan 0.000 0.584 34 A N 0.971 123.331 122.820 -0.768 0.000 2.608 34 A HA 0.732 5.052 4.320 0.000 0.000 0.292 34 A C -1.469 175.692 177.584 -0.705 0.000 1.066 34 A CA -0.897 50.691 52.037 -0.749 0.000 0.676 34 A CB 1.401 19.899 19.000 -0.837 0.000 1.277 34 A HN 0.306 nan 8.150 nan 0.000 0.413 35 R N 1.250 121.352 120.500 -0.664 0.000 2.514 35 R HA 0.668 5.008 4.340 0.000 0.000 0.296 35 R C -2.035 173.993 176.300 -0.455 0.000 1.012 35 R CA -0.346 55.496 56.100 -0.431 0.000 0.897 35 R CB 0.852 30.980 30.300 -0.285 0.000 1.184 35 R HN 0.570 nan 8.270 nan 0.000 0.440 36 F N 2.267 122.204 119.950 -0.021 0.000 2.507 36 F HA 0.460 4.987 4.527 0.000 0.000 0.327 36 F C -0.029 175.680 175.800 -0.151 0.000 1.068 36 F CA -0.449 57.566 58.000 0.025 0.000 0.965 36 F CB 1.895 41.002 39.000 0.178 0.000 1.192 36 F HN 0.597 nan 8.300 nan 0.000 0.476 37 D N -2.423 117.875 120.400 -0.170 0.000 2.622 37 D HA 0.230 4.870 4.640 0.000 0.000 0.255 37 D C -0.059 175.687 176.300 -0.925 0.000 1.246 37 D CA -0.735 52.793 54.000 -0.787 0.000 0.795 37 D CB 0.906 41.417 40.800 -0.482 0.000 1.369 37 D HN 0.308 nan 8.370 nan 0.000 0.425 38 S N -0.710 114.125 115.700 -1.441 0.000 2.500 38 S HA 0.059 4.529 4.470 0.000 0.000 0.239 38 S C 1.281 175.588 174.600 -0.489 0.000 0.989 38 S CA 0.113 57.640 58.200 -1.122 0.000 0.951 38 S CB -0.683 61.155 63.200 -2.271 0.000 0.759 38 S HN 0.832 nan 8.310 nan 0.000 0.523 39 A N 1.460 124.062 122.820 -0.363 0.000 2.535 39 A HA 0.565 4.885 4.320 0.000 0.000 0.290 39 A C 0.877 178.409 177.584 -0.086 0.000 1.270 39 A CA 0.274 52.210 52.037 -0.168 0.000 0.937 39 A CB -1.233 17.675 19.000 -0.152 0.000 1.096 39 A HN 1.333 nan 8.150 nan 0.000 0.534 40 G N 1.183 109.972 108.800 -0.018 0.000 2.312 40 G HA2 0.143 4.103 3.960 0.000 0.000 0.347 40 G HA3 0.143 4.103 3.960 0.000 0.000 0.347 40 G C 0.226 175.177 174.900 0.086 0.000 1.564 40 G CA 0.010 45.128 45.100 0.030 0.000 0.981 40 G HN 0.568 nan 8.290 nan 0.000 0.678 41 E N -0.526 119.730 120.200 0.095 0.000 2.164 41 E HA -0.240 4.110 4.350 0.000 0.000 0.206 41 E C 1.611 178.308 176.600 0.161 0.000 1.032 41 E CA 2.370 58.842 56.400 0.119 0.000 0.832 41 E CB 0.003 29.759 29.700 0.094 0.000 0.742 41 E HN 0.795 nan 8.360 nan 0.000 0.460 42 T N -2.299 112.349 114.554 0.156 0.000 3.487 42 T HA 0.559 4.909 4.350 0.000 0.000 0.287 42 T C 0.167 174.986 174.700 0.199 0.000 1.004 42 T CA -0.135 62.079 62.100 0.191 0.000 0.977 42 T CB 0.769 69.730 68.868 0.155 0.000 1.180 42 T HN 0.454 nan 8.240 nan 0.000 0.490 43 G N 0.546 109.434 108.800 0.146 0.000 2.728 43 G HA2 0.184 4.144 3.960 0.000 0.000 0.294 43 G HA3 0.184 4.144 3.960 0.000 0.000 0.294 43 G C -0.501 174.461 174.900 0.104 0.000 1.342 43 G CA -0.343 44.806 45.100 0.081 0.000 0.866 43 G HN 0.988 nan 8.290 nan 0.000 0.534 44 T N -1.019 113.589 114.554 0.091 0.000 2.816 44 T HA 0.787 5.137 4.350 0.000 0.000 0.299 44 T C -0.817 173.996 174.700 0.188 0.000 1.230 44 T CA 0.386 62.543 62.100 0.095 0.000 1.007 44 T CB 1.480 70.313 68.868 -0.058 0.000 1.289 44 T HN 1.889 nan 8.240 nan 0.000 0.508 45 Y N 0.232 120.538 120.300 0.009 0.000 2.698 45 Y HA 0.877 5.427 4.550 0.000 0.000 0.332 45 Y C -0.817 174.936 175.900 -0.244 0.000 1.119 45 Y CA -1.248 56.765 58.100 -0.145 0.000 1.109 45 Y CB 1.579 39.991 38.460 -0.079 0.000 1.308 45 Y HN 0.717 nan 8.280 nan 0.000 0.499 46 K N 2.349 122.641 120.400 -0.181 0.000 2.635 46 K HA 0.379 4.699 4.320 0.000 0.000 0.266 46 K C -1.983 174.428 176.600 -0.313 0.000 1.033 46 K CA -0.407 55.716 56.287 -0.273 0.000 0.919 46 K CB 1.157 33.493 32.500 -0.274 0.000 1.289 46 K HN 0.900 nan 8.250 nan 0.000 0.463 47 L N 1.733 122.778 121.223 -0.298 0.000 2.475 47 L HA 0.322 4.662 4.340 0.000 0.000 0.250 47 L C 0.525 177.184 176.870 -0.351 0.000 1.224 47 L CA -0.202 54.383 54.840 -0.425 0.000 0.821 47 L CB 1.134 42.910 42.059 -0.472 0.000 1.141 47 L HN 0.795 nan 8.230 nan 0.000 0.494 48 S N -0.859 114.620 115.700 -0.368 0.000 3.051 48 S HA 0.460 4.930 4.470 0.000 0.000 0.250 48 S C -0.368 174.020 174.600 -0.354 0.000 0.906 48 S CA -0.209 57.805 58.200 -0.310 0.000 1.234 48 S CB 1.024 64.054 63.200 -0.283 0.000 1.175 48 S HN 0.684 nan 8.310 nan 0.000 0.635 49 A N 2.385 124.900 122.820 -0.509 0.000 2.520 49 A HA 0.792 5.112 4.320 0.000 0.000 0.298 49 A C -2.398 174.719 177.584 -0.779 0.000 1.051 49 A CA -1.504 50.063 52.037 -0.784 0.000 0.690 49 A CB 1.295 19.409 19.000 -1.475 0.000 1.281 49 A HN -0.010 nan 8.150 nan 0.000 0.402 50 P HA -0.138 nan 4.420 nan 0.000 0.214 50 P C 1.158 178.288 177.300 -0.282 0.000 1.163 50 P CA 1.546 64.448 63.100 -0.331 0.000 0.883 50 P CB -0.274 31.339 31.700 -0.145 0.000 0.788 51 W N 1.481 122.759 121.300 -0.035 0.000 3.124 51 W HA 0.162 4.822 4.660 0.000 0.000 0.248 51 W C 0.902 177.357 176.519 -0.105 0.000 1.323 51 W CA 0.318 57.634 57.345 -0.049 0.000 1.450 51 W CB -1.330 28.109 29.460 -0.034 0.000 1.108 51 W HN -0.085 nan 8.180 nan 0.000 0.717 52 V N -2.627 117.166 119.914 -0.201 0.000 3.484 52 V HA 0.071 4.191 4.120 0.000 0.000 0.252 52 V C 2.030 178.234 176.094 0.183 0.000 1.282 52 V CA 0.481 62.730 62.300 -0.085 0.000 1.104 52 V CB 0.121 31.748 31.823 -0.326 0.000 0.868 52 V HN -0.077 nan 8.190 nan 0.000 0.457 53 E N 1.114 121.336 120.200 0.037 0.000 2.118 53 E HA -0.290 4.060 4.350 0.000 0.000 0.195 53 E C 2.128 178.822 176.600 0.156 0.000 0.992 53 E CA 1.922 58.392 56.400 0.117 0.000 0.804 53 E CB -0.283 29.427 29.700 0.017 0.000 0.741 53 E HN 0.717 nan 8.360 nan 0.000 0.458 54 Q N 0.665 120.518 119.800 0.087 0.000 2.344 54 Q HA -0.194 4.146 4.340 0.000 0.000 0.212 54 Q C 1.848 177.856 176.000 0.012 0.000 0.991 54 Q CA 1.160 56.993 55.803 0.050 0.000 0.897 54 Q CB -0.032 28.729 28.738 0.038 0.000 0.915 54 Q HN 0.236 nan 8.270 nan 0.000 0.438 55 E N -0.597 119.611 120.200 0.012 0.000 2.152 55 E HA 0.058 4.408 4.350 0.000 0.000 0.192 55 E C 0.853 177.429 176.600 -0.040 0.000 0.983 55 E CA 1.007 57.278 56.400 -0.215 0.000 0.818 55 E CB -0.092 29.222 29.700 -0.643 0.000 0.758 55 E HN 0.335 nan 8.360 nan 0.000 0.467 56 G N 0.944 109.843 108.800 0.164 0.000 2.675 56 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 56 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 56 G C -2.342 172.738 174.900 0.300 0.000 1.215 56 G CA -0.392 44.824 45.100 0.192 0.000 0.777 56 G HN -0.097 nan 8.290 nan 0.000 0.638 57 P HA -0.020 nan 4.420 nan 0.000 0.217 57 P C 1.677 179.124 177.300 0.245 0.000 1.150 57 P CA 1.442 64.730 63.100 0.315 0.000 0.832 57 P CB 0.221 32.065 31.700 0.239 0.000 0.787 58 E N -1.061 119.243 120.200 0.173 0.000 2.031 58 E HA -0.220 4.130 4.350 0.000 0.000 0.193 58 E C 2.045 178.703 176.600 0.097 0.000 0.994 58 E CA 1.317 57.792 56.400 0.125 0.000 0.800 58 E CB -1.241 28.519 29.700 0.099 0.000 0.752 58 E HN 0.356 nan 8.360 nan 0.000 0.447 59 Y N 0.007 120.273 120.300 -0.056 0.000 2.097 59 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 59 Y C 2.143 177.893 175.900 -0.250 0.000 1.152 59 Y CA 1.945 59.923 58.100 -0.203 0.000 1.136 59 Y CB -0.731 37.511 38.460 -0.364 0.000 0.975 59 Y HN 0.033 nan 8.280 nan 0.000 0.498 60 W N -0.178 121.098 121.300 -0.040 0.000 2.465 60 W HA -0.072 4.588 4.660 0.000 0.000 0.268 60 W C 2.541 178.853 176.519 -0.344 0.000 1.242 60 W CA 1.029 58.166 57.345 -0.347 0.000 1.248 60 W CB -0.327 28.735 29.460 -0.664 0.000 1.118 60 W HN 0.198 nan 8.180 nan 0.000 0.587 61 A N 0.359 123.227 122.820 0.080 0.000 1.897 61 A HA -0.111 4.209 4.320 0.000 0.000 0.215 61 A C 1.928 179.558 177.584 0.077 0.000 1.181 61 A CA 1.211 53.351 52.037 0.171 0.000 0.620 61 A CB -0.521 18.591 19.000 0.186 0.000 0.821 61 A HN 0.239 nan 8.150 nan 0.000 0.443 62 R N -0.907 119.574 120.500 -0.032 0.000 2.073 62 R HA -0.084 4.256 4.340 0.000 0.000 0.229 62 R C 2.197 178.423 176.300 -0.124 0.000 1.120 62 R CA 1.311 57.365 56.100 -0.076 0.000 0.967 62 R CB -0.176 30.056 30.300 -0.113 0.000 0.862 62 R HN 0.470 nan 8.270 nan 0.000 0.436 63 E N -0.079 119.980 120.200 -0.235 0.000 2.085 63 E HA -0.143 4.207 4.350 0.000 0.000 0.194 63 E C 1.713 178.280 176.600 -0.055 0.000 0.994 63 E CA 1.835 58.125 56.400 -0.184 0.000 0.801 63 E CB -0.202 29.366 29.700 -0.220 0.000 0.743 63 E HN 0.183 nan 8.360 nan 0.000 0.453 64 T N 0.817 115.452 114.554 0.135 0.000 2.708 64 T HA -0.131 4.219 4.350 0.000 0.000 0.266 64 T C 1.449 176.205 174.700 0.093 0.000 1.037 64 T CA 1.528 63.754 62.100 0.211 0.000 1.146 64 T CB -0.233 68.910 68.868 0.459 0.000 0.865 64 T HN 0.321 nan 8.240 nan 0.000 0.435 65 E N 0.497 120.744 120.200 0.080 0.000 2.204 65 E HA -0.002 4.348 4.350 0.000 0.000 0.194 65 E C 2.112 178.706 176.600 -0.011 0.000 0.989 65 E CA 0.609 57.045 56.400 0.061 0.000 0.824 65 E CB -0.249 29.485 29.700 0.057 0.000 0.756 65 E HN 0.504 nan 8.360 nan 0.000 0.477 66 I N 0.645 121.173 120.570 -0.071 0.000 2.202 66 I HA -0.227 3.943 4.170 0.000 0.000 0.242 66 I C 2.362 178.384 176.117 -0.159 0.000 1.091 66 I CA 0.716 61.938 61.300 -0.130 0.000 1.368 66 I CB -0.134 37.769 38.000 -0.162 0.000 1.058 66 I HN -0.042 nan 8.210 nan 0.000 0.410 67 V N 0.534 120.333 119.914 -0.191 0.000 2.343 67 V HA -0.289 3.831 4.120 0.000 0.000 0.247 67 V C 2.498 178.525 176.094 -0.112 0.000 1.051 67 V CA 2.446 64.644 62.300 -0.170 0.000 1.036 67 V CB -0.871 30.627 31.823 -0.543 0.000 0.654 67 V HN 0.474 nan 8.190 nan 0.000 0.451 68 T N -0.952 113.584 114.554 -0.030 0.000 2.708 68 T HA -0.202 4.148 4.350 0.000 0.000 0.266 68 T C 2.138 176.828 174.700 -0.017 0.000 1.037 68 T CA 1.886 64.012 62.100 0.044 0.000 1.146 68 T CB -0.311 68.712 68.868 0.258 0.000 0.865 68 T HN 0.487 nan 8.240 nan 0.000 0.435 69 S N 1.114 116.789 115.700 -0.041 0.000 2.382 69 S HA -0.151 4.319 4.470 0.000 0.000 0.228 69 S C 2.057 176.536 174.600 -0.201 0.000 1.027 69 S CA 1.057 59.211 58.200 -0.076 0.000 0.991 69 S CB -0.473 62.672 63.200 -0.092 0.000 0.823 69 S HN 0.367 nan 8.310 nan 0.000 0.469 70 N N 1.790 120.287 118.700 -0.338 0.000 2.120 70 N HA 0.016 4.756 4.740 0.000 0.000 0.188 70 N C 1.885 176.780 175.510 -1.026 0.000 1.024 70 N CA 1.356 53.951 53.050 -0.758 0.000 0.852 70 N CB -0.887 37.135 38.487 -0.775 0.000 1.003 70 N HN 0.496 nan 8.380 nan 0.000 0.424 71 A N 1.171 123.694 122.820 -0.494 0.000 1.933 71 A HA -0.183 4.137 4.320 0.000 0.000 0.218 71 A C 2.138 179.720 177.584 -0.003 0.000 1.175 71 A CA 1.345 53.250 52.037 -0.219 0.000 0.628 71 A CB -0.519 18.121 19.000 -0.601 0.000 0.814 71 A HN 0.384 nan 8.150 nan 0.000 0.444 72 Q N -1.904 117.899 119.800 0.004 0.000 2.079 72 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 72 Q C 1.938 177.951 176.000 0.022 0.000 0.974 72 Q CA 1.485 57.317 55.803 0.049 0.000 0.840 72 Q CB -0.290 28.478 28.738 0.050 0.000 0.898 72 Q HN 0.766 nan 8.270 nan 0.000 0.430 73 F N 0.582 120.416 119.950 -0.194 0.000 2.075 73 F HA -0.239 4.288 4.527 0.000 0.000 0.297 73 F C 1.656 177.476 175.800 0.033 0.000 1.113 73 F CA 1.083 58.991 58.000 -0.154 0.000 1.218 73 F CB -0.027 38.802 39.000 -0.285 0.000 0.984 73 F HN -0.056 nan 8.300 nan 0.000 0.472 74 F N 0.840 120.838 119.950 0.081 0.000 2.065 74 F HA -0.229 4.298 4.527 0.000 0.000 0.298 74 F C 2.699 178.481 175.800 -0.030 0.000 1.112 74 F CA 1.545 59.586 58.000 0.068 0.000 1.212 74 F CB -1.569 37.463 39.000 0.054 0.000 0.975 74 F HN -0.006 nan 8.300 nan 0.000 0.476 75 R N 1.229 121.829 120.500 0.167 0.000 2.073 75 R HA -0.164 4.176 4.340 0.000 0.000 0.234 75 R C 1.979 178.206 176.300 -0.121 0.000 1.134 75 R CA 1.798 57.910 56.100 0.020 0.000 0.952 75 R CB -0.629 29.711 30.300 0.066 0.000 0.850 75 R HN 0.383 nan 8.270 nan 0.000 0.433 76 E N 0.097 120.215 120.200 -0.136 0.000 2.153 76 E HA -0.124 4.226 4.350 0.000 0.000 0.194 76 E C 1.690 178.153 176.600 -0.228 0.000 0.988 76 E CA 0.840 57.130 56.400 -0.182 0.000 0.811 76 E CB -0.130 29.469 29.700 -0.168 0.000 0.746 76 E HN 0.403 nan 8.360 nan 0.000 0.466 77 N N 0.904 119.441 118.700 -0.271 0.000 2.520 77 N HA -0.125 4.615 4.740 0.000 0.000 0.185 77 N C 1.809 177.194 175.510 -0.209 0.000 1.068 77 N CA 0.311 53.237 53.050 -0.207 0.000 0.911 77 N CB 0.020 38.444 38.487 -0.105 0.000 0.961 77 N HN 0.143 nan 8.380 nan 0.000 0.446 78 L N 1.837 122.820 121.223 -0.400 0.000 2.079 78 L HA -0.214 4.126 4.340 0.000 0.000 0.210 78 L C 2.396 179.066 176.870 -0.333 0.000 1.081 78 L CA 1.697 56.146 54.840 -0.651 0.000 0.752 78 L CB -0.614 41.059 42.059 -0.643 0.000 0.896 78 L HN 0.000 nan 8.230 nan 0.000 0.433 79 Q N -0.661 119.001 119.800 -0.229 0.000 2.152 79 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 79 Q C 2.041 177.986 176.000 -0.091 0.000 0.985 79 Q CA 2.679 58.394 55.803 -0.147 0.000 0.863 79 Q CB -0.662 28.004 28.738 -0.119 0.000 0.904 79 Q HN 0.608 nan 8.270 nan 0.000 0.422 80 T N 0.342 114.849 114.554 -0.079 0.000 2.720 80 T HA -0.179 4.171 4.350 0.000 0.000 0.268 80 T C 1.547 176.263 174.700 0.027 0.000 1.037 80 T CA 1.518 63.597 62.100 -0.036 0.000 1.144 80 T CB -0.262 68.577 68.868 -0.049 0.000 0.864 80 T HN 0.308 nan 8.240 nan 0.000 0.444 81 M N 0.529 120.167 119.600 0.063 0.000 2.175 81 M HA 0.007 4.487 4.480 0.000 0.000 0.264 81 M C 1.818 178.222 176.300 0.173 0.000 1.063 81 M CA 1.342 56.758 55.300 0.194 0.000 1.119 81 M CB -0.698 32.032 32.600 0.216 0.000 1.377 81 M HN 0.195 nan 8.290 nan 0.000 0.415 82 L N 0.679 121.910 121.223 0.014 0.000 2.109 82 L HA -0.164 4.176 4.340 0.000 0.000 0.207 82 L C 1.953 178.842 176.870 0.033 0.000 1.086 82 L CA 1.599 56.437 54.840 -0.004 0.000 0.760 82 L CB -1.174 40.819 42.059 -0.110 0.000 0.910 82 L HN 0.232 nan 8.230 nan 0.000 0.437 83 D N -2.005 118.404 120.400 0.015 0.000 2.149 83 D HA -0.222 4.418 4.640 0.000 0.000 0.201 83 D C 2.065 178.367 176.300 0.004 0.000 0.972 83 D CA 0.986 54.989 54.000 0.006 0.000 0.835 83 D CB -0.178 40.621 40.800 -0.001 0.000 0.966 83 D HN 0.276 nan 8.370 nan 0.000 0.476 84 Y N 0.403 120.615 120.300 -0.146 0.000 2.114 84 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 84 Y C 1.471 177.171 175.900 -0.334 0.000 1.143 84 Y CA 1.543 59.468 58.100 -0.292 0.000 1.135 84 Y CB -0.487 37.694 38.460 -0.464 0.000 0.980 84 Y HN 0.004 nan 8.280 nan 0.000 0.499 85 Y N 0.448 120.764 120.300 0.027 0.000 2.462 85 Y HA 0.095 4.645 4.550 0.000 0.000 0.293 85 Y C 0.771 176.644 175.900 -0.046 0.000 1.195 85 Y CA 0.223 58.293 58.100 -0.050 0.000 1.276 85 Y CB -0.669 37.825 38.460 0.057 0.000 1.082 85 Y HN 0.182 nan 8.280 nan 0.000 0.514 86 N N 1.442 120.163 118.700 0.035 0.000 2.666 86 N HA -0.214 4.526 4.740 0.000 0.000 0.274 86 N C -1.275 174.269 175.510 0.057 0.000 1.043 86 N CA 0.317 53.380 53.050 0.022 0.000 0.782 86 N CB -0.994 37.484 38.487 -0.015 0.000 0.912 86 N HN 0.383 nan 8.380 nan 0.000 0.556 87 L N -0.252 121.017 121.223 0.077 0.000 2.358 87 L HA 0.505 4.845 4.340 0.000 0.000 0.268 87 L C 1.121 178.031 176.870 0.065 0.000 1.032 87 L CA -1.099 53.796 54.840 0.091 0.000 0.805 87 L CB 1.363 43.498 42.059 0.128 0.000 1.253 87 L HN 0.171 nan 8.230 nan 0.000 0.452 88 S N -0.487 115.261 115.700 0.080 0.000 2.592 88 S HA 0.083 4.553 4.470 0.000 0.000 0.271 88 S C 0.667 175.308 174.600 0.068 0.000 1.326 88 S CA -0.266 57.969 58.200 0.058 0.000 1.024 88 S CB 1.039 64.270 63.200 0.051 0.000 0.921 88 S HN 0.653 nan 8.310 nan 0.000 0.527 89 Q N 2.085 121.905 119.800 0.034 0.000 2.389 89 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 89 Q C 1.148 177.170 176.000 0.037 0.000 0.944 89 Q CA 0.813 56.629 55.803 0.021 0.000 0.908 89 Q CB -0.021 28.713 28.738 -0.007 0.000 1.002 89 Q HN 0.732 nan 8.270 nan 0.000 0.493 90 N N -0.009 118.713 118.700 0.038 0.000 2.422 90 N HA 0.028 4.768 4.740 0.000 0.000 0.181 90 N C 0.651 176.186 175.510 0.042 0.000 1.080 90 N CA 0.018 53.086 53.050 0.030 0.000 0.893 90 N CB 0.327 38.825 38.487 0.017 0.000 0.973 90 N HN 0.074 nan 8.380 nan 0.000 0.456 91 G N 0.150 108.993 108.800 0.071 0.000 2.636 91 G HA2 0.209 4.169 3.960 0.000 0.000 0.246 91 G HA3 0.209 4.169 3.960 0.000 0.000 0.246 91 G C -0.275 174.646 174.900 0.035 0.000 1.216 91 G CA -0.365 44.759 45.100 0.040 0.000 0.854 91 G HN 0.035 nan 8.290 nan 0.000 0.572 92 S N 0.255 115.884 115.700 -0.118 0.000 2.578 92 S HA 0.589 5.059 4.470 0.000 0.000 0.283 92 S C -0.398 173.992 174.600 -0.349 0.000 1.195 92 S CA -0.496 57.640 58.200 -0.106 0.000 1.050 92 S CB 1.019 64.174 63.200 -0.075 0.000 1.012 92 S HN 0.630 nan 8.310 nan 0.000 0.511 93 H N -0.015 119.058 119.070 0.005 0.000 3.017 93 H HA 0.421 4.977 4.556 0.000 0.000 0.346 93 H C -1.017 174.319 175.328 0.013 0.000 1.286 93 H CA -0.573 55.473 56.048 -0.003 0.000 1.120 93 H CB 1.928 31.662 29.762 -0.047 0.000 1.860 93 H HN 0.505 nan 8.280 nan 0.000 0.542 94 T N 2.192 116.838 114.554 0.152 0.000 2.841 94 T HA 0.519 4.869 4.350 0.000 0.000 0.283 94 T C -0.144 174.628 174.700 0.121 0.000 1.000 94 T CA -0.563 61.615 62.100 0.131 0.000 0.977 94 T CB 1.094 70.039 68.868 0.128 0.000 0.979 94 T HN 0.199 nan 8.240 nan 0.000 0.446 95 I N 2.763 123.411 120.570 0.131 0.000 2.436 95 I HA 0.402 4.572 4.170 0.000 0.000 0.289 95 I C -0.116 176.130 176.117 0.215 0.000 1.010 95 I CA -0.451 60.936 61.300 0.144 0.000 1.098 95 I CB 1.944 39.974 38.000 0.051 0.000 1.266 95 I HN 0.498 nan 8.210 nan 0.000 0.434 96 Q N 4.461 124.395 119.800 0.222 0.000 2.365 96 Q HA 0.865 5.205 4.340 0.000 0.000 0.269 96 Q C -1.437 174.600 176.000 0.061 0.000 1.061 96 Q CA -0.870 55.045 55.803 0.186 0.000 0.816 96 Q CB 3.383 32.233 28.738 0.188 0.000 1.325 96 Q HN 0.433 nan 8.270 nan 0.000 0.446 97 V N 2.672 122.581 119.914 -0.008 0.000 2.686 97 V HA 0.528 4.648 4.120 0.000 0.000 0.306 97 V C -0.967 175.062 176.094 -0.108 0.000 1.065 97 V CA -0.723 61.394 62.300 -0.306 0.000 0.894 97 V CB 2.059 33.214 31.823 -1.113 0.000 1.004 97 V HN 0.735 nan 8.190 nan 0.000 0.424 98 M N 6.529 126.055 119.600 -0.123 0.000 2.326 98 M HA 0.637 5.117 4.480 0.000 0.000 0.306 98 M C -1.902 174.429 176.300 0.052 0.000 1.054 98 M CA -0.530 54.655 55.300 -0.192 0.000 0.922 98 M CB 1.781 34.151 32.600 -0.384 0.000 1.632 98 M HN 0.837 nan 8.290 nan 0.000 0.436 99 Y N 1.851 122.240 120.300 0.149 0.000 2.615 99 Y HA 0.954 5.504 4.550 0.000 0.000 0.341 99 Y C -0.517 175.575 175.900 0.320 0.000 1.089 99 Y CA -0.751 57.503 58.100 0.257 0.000 1.049 99 Y CB 1.233 39.813 38.460 0.201 0.000 1.296 99 Y HN 0.907 nan 8.280 nan 0.000 0.470 100 G N -0.646 108.356 108.800 0.336 0.000 2.315 100 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 100 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 100 G C -1.595 173.039 174.900 -0.444 0.000 1.300 100 G CA -0.400 44.797 45.100 0.161 0.000 0.843 100 G HN 1.710 nan 8.290 nan 0.000 0.527 101 C N -1.432 117.719 119.300 -0.249 0.000 3.171 101 C HA 0.991 5.451 4.460 0.000 0.000 0.308 101 C C -0.775 174.112 174.990 -0.172 0.000 1.334 101 C CA -0.964 57.819 59.018 -0.392 0.000 1.473 101 C CB 1.325 29.001 27.740 -0.107 0.000 1.866 101 C HN 1.071 nan 8.230 nan 0.000 0.465 102 E N 0.405 120.459 120.200 -0.243 0.000 2.383 102 E HA 0.705 5.055 4.350 0.000 0.000 0.275 102 E C -1.205 175.366 176.600 -0.048 0.000 0.918 102 E CA -0.813 55.545 56.400 -0.069 0.000 0.764 102 E CB 2.457 32.141 29.700 -0.027 0.000 1.252 102 E HN 1.059 nan 8.360 nan 0.000 0.449 103 V N -1.338 118.554 119.914 -0.035 0.000 2.962 103 V HA 0.697 4.817 4.120 0.000 0.000 0.313 103 V C -0.888 175.070 176.094 -0.228 0.000 1.099 103 V CA -0.914 61.354 62.300 -0.054 0.000 0.971 103 V CB 1.921 33.710 31.823 -0.057 0.000 1.028 103 V HN 0.742 nan 8.190 nan 0.000 0.430 104 E N 2.068 122.175 120.200 -0.155 0.000 2.437 104 E HA 0.476 4.826 4.350 0.000 0.000 0.238 104 E C 0.021 176.620 176.600 -0.001 0.000 0.969 104 E CA -0.599 55.728 56.400 -0.122 0.000 0.759 104 E CB 0.609 30.286 29.700 -0.037 0.000 1.283 104 E HN 0.593 nan 8.360 nan 0.000 0.416 105 F N 2.311 122.357 119.950 0.160 0.000 2.147 105 F HA -0.171 4.356 4.527 0.000 0.000 0.301 105 F C 1.161 177.059 175.800 0.163 0.000 1.084 105 F CA 0.432 58.520 58.000 0.145 0.000 1.268 105 F CB -0.136 38.959 39.000 0.159 0.000 1.009 105 F HN 0.442 nan 8.300 nan 0.000 0.486 106 F N 1.432 121.496 119.950 0.191 0.000 2.468 106 F HA 0.423 4.950 4.527 0.000 0.000 0.356 106 F C 0.837 176.678 175.800 0.068 0.000 1.167 106 F CA -0.461 57.605 58.000 0.109 0.000 1.135 106 F CB -0.008 39.036 39.000 0.073 0.000 1.197 106 F HN 0.172 nan 8.300 nan 0.000 0.569 107 G N 2.883 111.517 108.800 -0.276 0.000 2.141 107 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 107 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 107 G C 0.737 175.567 174.900 -0.116 0.000 0.982 107 G CA 0.086 44.983 45.100 -0.338 0.000 0.662 107 G HN 1.042 nan 8.290 nan 0.000 0.527 108 S N -0.451 115.252 115.700 0.005 0.000 3.313 108 S HA -0.222 4.248 4.470 0.000 0.000 0.384 108 S C 1.076 175.704 174.600 0.047 0.000 0.956 108 S CA 1.203 59.447 58.200 0.072 0.000 1.212 108 S CB -1.161 62.089 63.200 0.082 0.000 0.892 108 S HN 0.936 nan 8.310 nan 0.000 0.469 109 L N 0.380 121.609 121.223 0.010 0.000 2.461 109 L HA 0.519 4.859 4.340 0.000 0.000 0.272 109 L C 0.139 177.073 176.870 0.107 0.000 1.197 109 L CA -0.026 54.827 54.840 0.022 0.000 0.836 109 L CB 0.186 42.225 42.059 -0.033 0.000 1.105 109 L HN 0.291 nan 8.230 nan 0.000 0.477 110 F N 2.954 122.871 119.950 -0.055 0.000 2.565 110 F HA 0.712 5.239 4.527 0.000 0.000 0.313 110 F C -0.474 175.295 175.800 -0.052 0.000 1.091 110 F CA -0.724 57.241 58.000 -0.058 0.000 0.915 110 F CB 1.487 40.452 39.000 -0.058 0.000 1.208 110 F HN 0.569 nan 8.300 nan 0.000 0.453 111 R N 4.209 124.167 120.500 -0.903 0.000 2.739 111 R HA 0.991 5.331 4.340 0.000 0.000 0.271 111 R C -2.128 173.588 176.300 -0.973 0.000 1.010 111 R CA -1.111 54.578 56.100 -0.685 0.000 0.897 111 R CB 1.728 31.883 30.300 -0.242 0.000 1.236 111 R HN 0.899 nan 8.270 nan 0.000 0.466 112 A N 0.866 123.297 122.820 -0.648 0.000 2.583 112 A HA 0.874 5.194 4.320 0.000 0.000 0.289 112 A C -1.886 175.433 177.584 -0.441 0.000 1.151 112 A CA -0.850 50.750 52.037 -0.729 0.000 0.695 112 A CB 1.409 20.113 19.000 -0.492 0.000 1.290 112 A HN 0.881 nan 8.150 nan 0.000 0.419 113 Y N -2.368 117.919 120.300 -0.023 0.000 2.702 113 Y HA 0.759 5.309 4.550 0.000 0.000 0.336 113 Y C -0.896 175.081 175.900 0.128 0.000 1.203 113 Y CA -0.799 57.311 58.100 0.017 0.000 1.072 113 Y CB 1.051 39.514 38.460 0.004 0.000 1.327 113 Y HN 0.853 nan 8.280 nan 0.000 0.456 114 E N 1.180 121.609 120.200 0.383 0.000 2.349 114 E HA 0.482 4.832 4.350 0.000 0.000 0.290 114 E C -2.112 174.779 176.600 0.485 0.000 0.901 114 E CA -0.538 56.126 56.400 0.440 0.000 0.800 114 E CB 1.567 31.536 29.700 0.447 0.000 1.303 114 E HN 0.718 nan 8.360 nan 0.000 0.397 115 Q N 2.924 122.938 119.800 0.357 0.000 2.337 115 Q HA 0.432 4.772 4.340 0.000 0.000 0.270 115 Q C -1.128 175.022 176.000 0.250 0.000 1.043 115 Q CA -0.723 55.280 55.803 0.334 0.000 0.794 115 Q CB 2.323 31.169 28.738 0.179 0.000 1.281 115 Q HN 0.494 nan 8.270 nan 0.000 0.446 116 H N 0.468 119.624 119.070 0.143 0.000 2.469 116 H HA 0.683 5.239 4.556 0.000 0.000 0.342 116 H C -0.506 174.859 175.328 0.062 0.000 1.115 116 H CA -1.109 54.995 56.048 0.093 0.000 1.204 116 H CB 2.046 31.888 29.762 0.133 0.000 1.492 116 H HN 0.799 nan 8.280 nan 0.000 0.499 117 G N 2.386 111.313 108.800 0.211 0.000 2.687 117 G HA2 0.399 4.359 3.960 0.000 0.000 0.301 117 G HA3 0.399 4.359 3.960 0.000 0.000 0.301 117 G C -1.557 173.556 174.900 0.355 0.000 1.416 117 G CA -0.484 44.725 45.100 0.181 0.000 1.005 117 G HN 0.552 nan 8.290 nan 0.000 0.509 118 Y N 1.066 121.416 120.300 0.083 0.000 2.377 118 Y HA 0.223 4.773 4.550 0.000 0.000 0.339 118 Y C 0.140 176.083 175.900 0.072 0.000 1.011 118 Y CA -1.093 57.018 58.100 0.019 0.000 1.093 118 Y CB 2.155 40.535 38.460 -0.133 0.000 1.201 118 Y HN 0.520 nan 8.280 nan 0.000 0.455 119 D N 2.628 123.174 120.400 0.244 0.000 2.686 119 D HA -0.186 4.454 4.640 0.000 0.000 0.235 119 D C 1.113 177.496 176.300 0.138 0.000 1.160 119 D CA 1.796 55.902 54.000 0.177 0.000 0.645 119 D CB -1.222 39.694 40.800 0.192 0.000 1.039 119 D HN 1.093 nan 8.370 nan 0.000 0.423 120 G N -0.633 108.251 108.800 0.140 0.000 2.168 120 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 120 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 120 G C 0.223 175.183 174.900 0.100 0.000 0.977 120 G CA 0.872 46.038 45.100 0.110 0.000 0.659 120 G HN 0.546 nan 8.290 nan 0.000 0.533 121 Q N -0.156 119.714 119.800 0.117 0.000 2.413 121 Q HA 0.490 4.830 4.340 0.000 0.000 0.276 121 Q C -0.951 175.109 176.000 0.101 0.000 1.099 121 Q CA -1.160 54.700 55.803 0.094 0.000 0.814 121 Q CB 1.366 30.154 28.738 0.083 0.000 1.379 121 Q HN 0.200 nan 8.270 nan 0.000 0.436 122 D N 0.552 120.994 120.400 0.071 0.000 2.449 122 D HA -0.039 4.601 4.640 0.000 0.000 0.236 122 D C -0.484 175.853 176.300 0.061 0.000 1.149 122 D CA 0.805 54.842 54.000 0.061 0.000 0.878 122 D CB 0.529 41.347 40.800 0.031 0.000 1.198 122 D HN 0.487 nan 8.370 nan 0.000 0.446 123 Y N 0.898 121.113 120.300 -0.143 0.000 3.116 123 Y HA 0.415 4.965 4.550 0.000 0.000 0.220 123 Y C -0.391 175.362 175.900 -0.245 0.000 0.965 123 Y CA -0.143 57.776 58.100 -0.301 0.000 1.476 123 Y CB 0.690 38.704 38.460 -0.743 0.000 1.493 123 Y HN 0.411 nan 8.280 nan 0.000 0.423 124 I N 0.883 121.378 120.570 -0.125 0.000 2.775 124 I HA 0.673 4.843 4.170 0.000 0.000 0.295 124 I C -1.911 174.327 176.117 0.201 0.000 1.287 124 I CA -0.909 60.324 61.300 -0.111 0.000 1.029 124 I CB 2.052 39.818 38.000 -0.391 0.000 1.282 124 I HN 0.177 nan 8.210 nan 0.000 0.426 125 A N 6.231 129.239 122.820 0.315 0.000 2.449 125 A HA 0.689 5.009 4.320 0.000 0.000 0.302 125 A C -1.713 176.165 177.584 0.489 0.000 1.048 125 A CA -0.526 51.758 52.037 0.412 0.000 0.708 125 A CB 1.695 20.820 19.000 0.208 0.000 1.274 125 A HN 0.636 nan 8.150 nan 0.000 0.410 126 L N 1.886 123.328 121.223 0.366 0.000 2.380 126 L HA 0.279 4.619 4.340 0.000 0.000 0.273 126 L C 0.303 177.101 176.870 -0.121 0.000 1.138 126 L CA 0.338 55.045 54.840 -0.222 0.000 0.832 126 L CB 0.063 41.830 42.059 -0.487 0.000 1.124 126 L HN 0.791 nan 8.230 nan 0.000 0.454 127 N N 2.843 121.421 118.700 -0.204 0.000 2.424 127 N HA 0.070 4.810 4.740 0.000 0.000 0.257 127 N C 0.474 175.917 175.510 -0.112 0.000 1.250 127 N CA -0.372 52.613 53.050 -0.108 0.000 0.946 127 N CB 0.578 39.005 38.487 -0.099 0.000 1.175 127 N HN 0.662 nan 8.380 nan 0.000 0.477 128 E N 0.299 120.460 120.200 -0.065 0.000 2.219 128 E HA -0.242 4.108 4.350 0.000 0.000 0.198 128 E C 0.577 177.132 176.600 -0.076 0.000 0.998 128 E CA 1.258 57.622 56.400 -0.059 0.000 0.818 128 E CB -0.105 29.571 29.700 -0.041 0.000 0.741 128 E HN 0.611 nan 8.360 nan 0.000 0.477 129 D N -0.056 120.292 120.400 -0.086 0.000 2.363 129 D HA -0.099 4.541 4.640 0.000 0.000 0.220 129 D C 0.603 176.838 176.300 -0.108 0.000 0.994 129 D CA 0.093 54.045 54.000 -0.080 0.000 0.890 129 D CB 0.018 40.777 40.800 -0.069 0.000 0.906 129 D HN -0.008 nan 8.370 nan 0.000 0.530 130 L N -1.274 119.849 121.223 -0.168 0.000 4.040 130 L HA -0.254 4.086 4.340 0.000 0.000 0.410 130 L C 0.657 177.391 176.870 -0.228 0.000 1.187 130 L CA 0.876 55.586 54.840 -0.217 0.000 0.956 130 L CB -2.055 39.929 42.059 -0.125 0.000 2.022 130 L HN 0.267 nan 8.230 nan 0.000 0.897 131 K N -2.176 118.086 120.400 -0.229 0.000 2.529 131 K HA 0.317 4.637 4.320 0.000 0.000 0.215 131 K C 0.663 177.160 176.600 -0.171 0.000 1.286 131 K CA 0.759 56.949 56.287 -0.160 0.000 0.997 131 K CB 1.367 33.817 32.500 -0.082 0.000 1.063 131 K HN 0.475 nan 8.250 nan 0.000 0.590 132 T N -2.093 112.300 114.554 -0.268 0.000 2.883 132 T HA 0.604 4.954 4.350 0.000 0.000 0.296 132 T C -1.542 172.955 174.700 -0.338 0.000 1.117 132 T CA -0.861 61.133 62.100 -0.178 0.000 1.006 132 T CB 1.331 70.170 68.868 -0.048 0.000 1.191 132 T HN 0.095 nan 8.240 nan 0.000 0.508 133 W N 0.060 121.392 121.300 0.054 0.000 2.781 133 W HA 0.611 5.271 4.660 0.000 0.000 0.345 133 W C -0.440 176.072 176.519 -0.012 0.000 1.085 133 W CA -0.753 56.621 57.345 0.048 0.000 1.198 133 W CB 2.003 31.507 29.460 0.074 0.000 1.423 133 W HN 0.645 nan 8.180 nan 0.000 0.532 134 T N 2.358 117.049 114.554 0.228 0.000 2.767 134 T HA 0.641 4.991 4.350 0.000 0.000 0.284 134 T C -0.207 174.506 174.700 0.021 0.000 0.973 134 T CA -0.407 61.743 62.100 0.084 0.000 0.996 134 T CB 0.808 69.709 68.868 0.054 0.000 0.927 134 T HN 0.491 nan 8.240 nan 0.000 0.456 135 A N 2.089 124.863 122.820 -0.077 0.000 2.290 135 A HA 0.747 5.067 4.320 0.000 0.000 0.310 135 A C 1.210 178.676 177.584 -0.197 0.000 1.202 135 A CA -0.576 51.325 52.037 -0.226 0.000 0.837 135 A CB 0.606 19.442 19.000 -0.274 0.000 1.139 135 A HN 0.953 nan 8.150 nan 0.000 0.509 136 A N 2.038 124.704 122.820 -0.255 0.000 1.984 136 A HA 0.335 4.655 4.320 0.000 0.000 0.214 136 A C 0.720 178.228 177.584 -0.126 0.000 1.173 136 A CA 1.598 53.544 52.037 -0.152 0.000 0.673 136 A CB -0.257 18.675 19.000 -0.113 0.000 0.830 136 A HN 0.924 nan 8.150 nan 0.000 0.453 137 D N -3.940 116.346 120.400 -0.191 0.000 2.781 137 D HA 0.385 5.026 4.640 0.000 0.000 0.295 137 D C 0.725 176.931 176.300 -0.157 0.000 1.143 137 D CA -0.666 53.293 54.000 -0.068 0.000 1.076 137 D CB 0.064 40.925 40.800 0.102 0.000 1.444 137 D HN -0.172 nan 8.370 nan 0.000 0.567 138 M N -0.030 119.518 119.600 -0.085 0.000 2.132 138 M HA 0.050 4.530 4.480 0.000 0.000 0.263 138 M C 2.069 177.970 176.300 -0.665 0.000 1.065 138 M CA 1.754 56.864 55.300 -0.317 0.000 1.122 138 M CB -1.535 30.937 32.600 -0.212 0.000 1.365 138 M HN 0.690 nan 8.290 nan 0.000 0.411 139 A N 0.389 122.814 122.820 -0.659 0.000 1.908 139 A HA -0.019 4.301 4.320 0.000 0.000 0.218 139 A C 2.394 179.722 177.584 -0.427 0.000 1.181 139 A CA 2.078 53.767 52.037 -0.581 0.000 0.627 139 A CB -0.908 18.069 19.000 -0.037 0.000 0.818 139 A HN 0.485 nan 8.150 nan 0.000 0.445 140 A N -0.406 122.012 122.820 -0.670 0.000 2.070 140 A HA -0.143 4.177 4.320 0.000 0.000 0.220 140 A C 1.837 179.036 177.584 -0.642 0.000 1.159 140 A CA 1.516 52.919 52.037 -1.058 0.000 0.656 140 A CB -0.451 17.681 19.000 -1.446 0.000 0.800 140 A HN 0.672 nan 8.150 nan 0.000 0.453 141 E N -0.433 119.479 120.200 -0.482 0.000 2.152 141 E HA -0.082 4.268 4.350 0.000 0.000 0.192 141 E C 1.711 178.110 176.600 -0.335 0.000 0.983 141 E CA 0.831 57.020 56.400 -0.352 0.000 0.818 141 E CB -0.182 29.352 29.700 -0.278 0.000 0.758 141 E HN 0.725 nan 8.360 nan 0.000 0.467 142 I N 0.768 121.113 120.570 -0.376 0.000 2.202 142 I HA -0.223 3.947 4.170 0.000 0.000 0.242 142 I C 2.355 178.268 176.117 -0.339 0.000 1.091 142 I CA 1.039 62.157 61.300 -0.303 0.000 1.368 142 I CB -0.334 37.493 38.000 -0.290 0.000 1.058 142 I HN 0.070 nan 8.210 nan 0.000 0.410 143 T N 0.425 114.706 114.554 -0.455 0.000 2.684 143 T HA -0.247 4.103 4.350 0.000 0.000 0.267 143 T C 2.000 176.171 174.700 -0.882 0.000 1.036 143 T CA 1.508 63.177 62.100 -0.718 0.000 1.148 143 T CB -0.346 68.016 68.868 -0.844 0.000 0.863 143 T HN 0.295 nan 8.240 nan 0.000 0.436 144 R N 0.845 120.934 120.500 -0.685 0.000 2.091 144 R HA -0.124 4.216 4.340 0.000 0.000 0.238 144 R C 2.575 178.763 176.300 -0.188 0.000 1.136 144 R CA 1.826 57.652 56.100 -0.457 0.000 0.959 144 R CB -0.351 29.801 30.300 -0.246 0.000 0.856 144 R HN 0.266 nan 8.270 nan 0.000 0.437 145 S N 0.612 116.211 115.700 -0.168 0.000 2.353 145 S HA -0.143 4.327 4.470 0.000 0.000 0.222 145 S C 1.700 176.293 174.600 -0.011 0.000 1.035 145 S CA 1.656 59.818 58.200 -0.063 0.000 1.025 145 S CB -0.162 62.989 63.200 -0.082 0.000 0.902 145 S HN 0.397 nan 8.310 nan 0.000 0.440 146 K N 0.076 120.436 120.400 -0.066 0.000 2.032 146 K HA -0.140 4.180 4.320 0.000 0.000 0.209 146 K C 1.930 178.670 176.600 0.232 0.000 1.048 146 K CA 1.561 57.869 56.287 0.036 0.000 0.927 146 K CB -0.222 32.261 32.500 -0.028 0.000 0.712 146 K HN 0.391 nan 8.250 nan 0.000 0.441 147 W N 1.502 122.785 121.300 -0.027 0.000 2.402 147 W HA -0.081 4.579 4.660 0.000 0.000 0.286 147 W C 2.064 178.685 176.519 0.170 0.000 1.221 147 W CA 0.643 58.030 57.345 0.070 0.000 1.257 147 W CB -0.743 28.700 29.460 -0.030 0.000 1.120 147 W HN 0.306 nan 8.180 nan 0.000 0.551 148 E N -0.002 120.416 120.200 0.363 0.000 2.072 148 E HA -0.227 4.123 4.350 0.000 0.000 0.190 148 E C 2.195 178.912 176.600 0.195 0.000 0.982 148 E CA 1.157 57.728 56.400 0.285 0.000 0.803 148 E CB -0.261 29.573 29.700 0.223 0.000 0.755 148 E HN -0.067 nan 8.360 nan 0.000 0.453 149 Q N 0.627 120.523 119.800 0.159 0.000 2.096 149 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 149 Q C 1.804 177.878 176.000 0.122 0.000 0.982 149 Q CA 1.891 57.763 55.803 0.114 0.000 0.850 149 Q CB -0.264 28.527 28.738 0.088 0.000 0.901 149 Q HN 0.361 nan 8.270 nan 0.000 0.422 150 A N -1.048 121.873 122.820 0.168 0.000 2.169 150 A HA 0.297 4.617 4.320 0.000 0.000 0.212 150 A C 1.491 179.153 177.584 0.131 0.000 1.153 150 A CA 1.164 53.290 52.037 0.149 0.000 0.756 150 A CB -0.275 18.837 19.000 0.186 0.000 0.813 150 A HN 0.582 nan 8.150 nan 0.000 0.471 151 G N -2.218 106.676 108.800 0.157 0.000 2.143 151 G HA2 -0.387 3.573 3.960 0.000 0.000 0.249 151 G HA3 -0.387 3.573 3.960 0.000 0.000 0.249 151 G C 0.612 175.581 174.900 0.115 0.000 0.981 151 G CA 0.714 45.883 45.100 0.115 0.000 0.665 151 G HN 0.725 nan 8.290 nan 0.000 0.528 152 Y N 1.652 121.966 120.300 0.023 0.000 2.181 152 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 152 Y C 2.853 178.782 175.900 0.049 0.000 1.146 152 Y CA 2.803 60.838 58.100 -0.108 0.000 1.164 152 Y CB -0.366 37.884 38.460 -0.350 0.000 0.982 152 Y HN 0.289 nan 8.280 nan 0.000 0.515 153 T N 0.162 114.858 114.554 0.237 0.000 2.720 153 T HA -0.215 4.135 4.350 0.000 0.000 0.268 153 T C 1.497 176.174 174.700 -0.039 0.000 1.037 153 T CA 1.935 64.167 62.100 0.220 0.000 1.144 153 T CB -0.254 68.845 68.868 0.384 0.000 0.864 153 T HN 0.341 nan 8.240 nan 0.000 0.444 154 E N 0.714 120.902 120.200 -0.021 0.000 2.106 154 E HA 0.030 4.380 4.350 0.000 0.000 0.192 154 E C 2.006 178.547 176.600 -0.098 0.000 0.984 154 E CA 0.230 56.598 56.400 -0.053 0.000 0.806 154 E CB -0.435 29.252 29.700 -0.021 0.000 0.750 154 E HN 0.149 nan 8.360 nan 0.000 0.458 155 L N 0.843 121.980 121.223 -0.143 0.000 2.012 155 L HA -0.177 4.163 4.340 0.000 0.000 0.210 155 L C 1.980 178.732 176.870 -0.195 0.000 1.073 155 L CA 1.773 56.508 54.840 -0.175 0.000 0.748 155 L CB -0.392 41.528 42.059 -0.232 0.000 0.891 155 L HN 0.022 nan 8.230 nan 0.000 0.431 156 R N -0.755 119.553 120.500 -0.319 0.000 2.081 156 R HA -0.137 4.203 4.340 0.000 0.000 0.235 156 R C 2.279 178.520 176.300 -0.098 0.000 1.131 156 R CA 1.401 57.347 56.100 -0.257 0.000 0.960 156 R CB -0.946 29.129 30.300 -0.374 0.000 0.856 156 R HN 0.411 nan 8.270 nan 0.000 0.436 157 R N 0.313 120.743 120.500 -0.118 0.000 2.081 157 R HA -0.095 4.245 4.340 0.000 0.000 0.235 157 R C 1.787 178.056 176.300 -0.052 0.000 1.131 157 R CA 1.961 58.013 56.100 -0.079 0.000 0.960 157 R CB -0.253 29.995 30.300 -0.085 0.000 0.856 157 R HN 0.119 nan 8.270 nan 0.000 0.436 158 T N 0.125 114.645 114.554 -0.058 0.000 2.746 158 T HA -0.204 4.146 4.350 0.000 0.000 0.267 158 T C 1.348 176.016 174.700 -0.053 0.000 1.039 158 T CA 1.614 63.681 62.100 -0.055 0.000 1.142 158 T CB -0.462 68.377 68.868 -0.049 0.000 0.866 158 T HN 0.441 nan 8.240 nan 0.000 0.444 159 Y N 1.761 121.986 120.300 -0.124 0.000 2.163 159 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 159 Y C 1.969 177.835 175.900 -0.057 0.000 1.136 159 Y CA 1.073 59.105 58.100 -0.113 0.000 1.147 159 Y CB -0.553 37.795 38.460 -0.186 0.000 0.987 159 Y HN 0.108 nan 8.280 nan 0.000 0.509 160 L N 0.155 121.280 121.223 -0.164 0.000 2.046 160 L HA -0.201 4.139 4.340 0.000 0.000 0.208 160 L C 2.079 178.946 176.870 -0.004 0.000 1.077 160 L CA 1.926 56.689 54.840 -0.129 0.000 0.747 160 L CB -0.487 41.584 42.059 0.020 0.000 0.896 160 L HN 0.312 nan 8.230 nan 0.000 0.432 161 E N -0.723 119.454 120.200 -0.038 0.000 2.442 161 E HA 0.019 4.369 4.350 0.000 0.000 0.195 161 E C 1.683 178.126 176.600 -0.263 0.000 1.030 161 E CA 0.433 56.739 56.400 -0.157 0.000 0.869 161 E CB 0.257 29.879 29.700 -0.129 0.000 0.857 161 E HN 0.520 nan 8.360 nan 0.000 0.505 162 G N 1.963 110.626 108.800 -0.228 0.000 2.529 162 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 162 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 162 G C -1.186 173.577 174.900 -0.227 0.000 1.976 162 G CA -0.118 44.859 45.100 -0.206 0.000 0.789 162 G HN 0.001 nan 8.290 nan 0.000 0.695 163 P HA -0.073 nan 4.420 nan 0.000 0.217 163 P C 2.129 179.260 177.300 -0.283 0.000 1.150 163 P CA 1.048 64.025 63.100 -0.206 0.000 0.832 163 P CB -0.141 31.514 31.700 -0.074 0.000 0.787 164 C N 0.761 119.705 119.300 -0.593 0.000 2.413 164 C HA -0.120 4.340 4.460 0.000 0.000 0.277 164 C C 2.867 177.791 174.990 -0.111 0.000 1.228 164 C CA 1.475 60.291 59.018 -0.338 0.000 1.731 164 C CB -1.619 25.858 27.740 -0.438 0.000 2.042 164 C HN 0.180 nan 8.230 nan 0.000 0.468 165 K N -0.023 120.314 120.400 -0.105 0.000 2.057 165 K HA -0.159 4.161 4.320 0.000 0.000 0.207 165 K C 1.609 178.154 176.600 -0.092 0.000 1.049 165 K CA 2.185 58.446 56.287 -0.045 0.000 0.931 165 K CB -0.337 32.035 32.500 -0.214 0.000 0.714 165 K HN 0.464 nan 8.250 nan 0.000 0.440 166 D N 0.201 120.522 120.400 -0.131 0.000 2.097 166 D HA -0.109 4.531 4.640 0.000 0.000 0.195 166 D C 1.965 178.188 176.300 -0.128 0.000 0.989 166 D CA 1.306 55.242 54.000 -0.108 0.000 0.827 166 D CB -0.267 40.475 40.800 -0.097 0.000 0.966 166 D HN 0.128 nan 8.370 nan 0.000 0.456 167 S N 0.312 115.896 115.700 -0.193 0.000 2.382 167 S HA -0.086 4.384 4.470 0.000 0.000 0.228 167 S C 1.979 176.207 174.600 -0.620 0.000 1.027 167 S CA 0.300 58.224 58.200 -0.459 0.000 0.991 167 S CB -0.200 62.717 63.200 -0.471 0.000 0.823 167 S HN 0.271 nan 8.310 nan 0.000 0.469 168 L N 1.246 122.299 121.223 -0.283 0.000 2.027 168 L HA -0.041 4.299 4.340 0.000 0.000 0.206 168 L C 2.012 178.863 176.870 -0.033 0.000 1.074 168 L CA 1.378 56.143 54.840 -0.125 0.000 0.745 168 L CB -0.301 41.770 42.059 0.020 0.000 0.898 168 L HN 0.331 nan 8.230 nan 0.000 0.433 169 L N -0.703 120.522 121.223 0.003 0.000 2.141 169 L HA -0.210 4.130 4.340 0.000 0.000 0.209 169 L C 2.749 179.635 176.870 0.028 0.000 1.094 169 L CA 0.916 55.796 54.840 0.066 0.000 0.763 169 L CB -0.519 41.580 42.059 0.066 0.000 0.908 169 L HN 0.334 nan 8.230 nan 0.000 0.437 170 R N -0.537 119.969 120.500 0.010 0.000 2.056 170 R HA -0.162 4.178 4.340 0.000 0.000 0.227 170 R C 2.499 178.898 176.300 0.164 0.000 1.149 170 R CA 1.343 57.484 56.100 0.068 0.000 0.937 170 R CB -0.315 30.033 30.300 0.080 0.000 0.835 170 R HN 0.098 nan 8.270 nan 0.000 0.430 171 Y N 0.874 121.153 120.300 -0.035 0.000 2.228 171 Y HA -0.250 4.300 4.550 0.000 0.000 0.285 171 Y C 2.125 177.868 175.900 -0.262 0.000 1.178 171 Y CA 0.839 58.900 58.100 -0.065 0.000 1.202 171 Y CB -0.649 37.760 38.460 -0.085 0.000 0.974 171 Y HN 0.151 nan 8.280 nan 0.000 0.527 172 L N 0.042 121.244 121.223 -0.035 0.000 2.044 172 L HA -0.140 4.200 4.340 0.000 0.000 0.205 172 L C 2.208 179.001 176.870 -0.130 0.000 1.075 172 L CA 1.564 56.314 54.840 -0.150 0.000 0.747 172 L CB -0.978 41.049 42.059 -0.054 0.000 0.903 172 L HN 0.185 nan 8.230 nan 0.000 0.435 173 E N -0.733 119.434 120.200 -0.055 0.000 2.070 173 E HA -0.261 4.089 4.350 0.000 0.000 0.197 173 E C 1.897 178.477 176.600 -0.032 0.000 1.004 173 E CA 1.433 57.804 56.400 -0.048 0.000 0.805 173 E CB -0.147 29.539 29.700 -0.023 0.000 0.744 173 E HN 0.473 nan 8.360 nan 0.000 0.451 174 N N 0.665 119.368 118.700 0.005 0.000 2.036 174 N HA -0.206 4.534 4.740 0.000 0.000 0.195 174 N C 1.674 177.212 175.510 0.046 0.000 1.037 174 N CA 1.186 54.281 53.050 0.074 0.000 0.855 174 N CB -0.351 38.254 38.487 0.196 0.000 1.033 174 N HN 0.089 nan 8.380 nan 0.000 0.423 175 R N 1.327 121.711 120.500 -0.193 0.000 2.091 175 R HA -0.066 4.274 4.340 0.000 0.000 0.238 175 R C 1.563 177.798 176.300 -0.107 0.000 1.136 175 R CA 1.400 57.290 56.100 -0.350 0.000 0.959 175 R CB -0.031 29.764 30.300 -0.842 0.000 0.856 175 R HN 0.210 nan 8.270 nan 0.000 0.437 176 K N 0.308 120.649 120.400 -0.098 0.000 2.286 176 K HA -0.178 4.142 4.320 0.000 0.000 0.203 176 K C 1.973 178.571 176.600 -0.003 0.000 1.045 176 K CA 1.594 57.854 56.287 -0.044 0.000 0.935 176 K CB 0.018 32.487 32.500 -0.051 0.000 0.737 176 K HN 0.303 nan 8.250 nan 0.000 0.460 177 K N -0.070 120.340 120.400 0.017 0.000 1.984 177 K HA -0.115 4.205 4.320 0.000 0.000 0.209 177 K C 2.479 179.113 176.600 0.057 0.000 1.046 177 K CA 2.056 58.367 56.287 0.041 0.000 0.934 177 K CB -0.249 32.286 32.500 0.058 0.000 0.717 177 K HN 0.293 nan 8.250 nan 0.000 0.438 178 T N -0.399 114.212 114.554 0.096 0.000 2.818 178 T HA -0.018 4.332 4.350 0.000 0.000 0.246 178 T C 0.981 175.733 174.700 0.086 0.000 1.036 178 T CA -0.016 62.144 62.100 0.098 0.000 1.160 178 T CB -0.276 68.673 68.868 0.135 0.000 0.869 178 T HN 0.069 nan 8.240 nan 0.000 0.419 179 Q N 1.716 121.583 119.800 0.111 0.000 2.340 179 Q HA 0.363 4.703 4.340 0.000 0.000 0.249 179 Q C -0.129 175.896 176.000 0.041 0.000 0.957 179 Q CA -0.316 55.528 55.803 0.070 0.000 0.882 179 Q CB 1.318 30.103 28.738 0.079 0.000 1.235 179 Q HN 0.534 nan 8.270 nan 0.000 0.439 180 E N 0.618 120.845 120.200 0.044 0.000 2.391 180 E HA -0.051 4.299 4.350 0.000 0.000 0.255 180 E C 0.651 177.296 176.600 0.075 0.000 1.187 180 E CA -0.498 55.936 56.400 0.056 0.000 0.941 180 E CB 0.860 30.600 29.700 0.067 0.000 1.010 180 E HN 0.811 nan 8.360 nan 0.000 0.458 181 C N 1.603 120.957 119.300 0.091 0.000 2.323 181 C HA -0.200 4.260 4.460 0.000 0.000 0.276 181 C C 1.569 176.682 174.990 0.204 0.000 1.151 181 C CA 1.888 60.983 59.018 0.129 0.000 1.789 181 C CB -1.216 26.598 27.740 0.123 0.000 1.921 181 C HN 0.867 nan 8.230 nan 0.000 0.417 182 T N -3.121 111.572 114.554 0.232 0.000 2.676 182 T HA 0.516 4.866 4.350 0.000 0.000 0.269 182 T C -1.496 173.405 174.700 0.334 0.000 0.952 182 T CA -0.518 61.794 62.100 0.355 0.000 1.040 182 T CB 1.502 70.568 68.868 0.330 0.000 1.352 182 T HN 0.431 nan 8.240 nan 0.000 0.554 183 D N 2.673 123.338 120.400 0.442 0.000 2.386 183 D HA 0.340 4.980 4.640 0.000 0.000 0.247 183 D C -2.711 173.787 176.300 0.329 0.000 1.336 183 D CA -1.064 53.143 54.000 0.345 0.000 0.976 183 D CB 2.036 43.053 40.800 0.362 0.000 1.257 183 D HN 0.330 nan 8.370 nan 0.000 0.570 184 P HA 0.111 nan 4.420 nan 0.000 0.267 184 P C -2.622 174.746 177.300 0.112 0.000 1.200 184 P CA -0.936 62.268 63.100 0.173 0.000 0.772 184 P CB 0.277 32.064 31.700 0.145 0.000 0.855 185 P HA 0.304 nan 4.420 nan 0.000 0.288 185 P C -0.629 176.729 177.300 0.097 0.000 1.267 185 P CA -0.428 62.730 63.100 0.098 0.000 0.815 185 P CB 1.094 32.744 31.700 -0.083 0.000 0.989 186 K N 1.403 121.893 120.400 0.151 0.000 2.201 186 K HA 0.473 4.793 4.320 0.000 0.000 0.278 186 K C 0.464 177.170 176.600 0.176 0.000 1.027 186 K CA -0.228 56.141 56.287 0.137 0.000 0.909 186 K CB 0.845 33.428 32.500 0.139 0.000 1.062 186 K HN 0.518 nan 8.250 nan 0.000 0.465 187 T N -0.044 114.598 114.554 0.148 0.000 2.906 187 T HA 0.550 4.900 4.350 0.000 0.000 0.295 187 T C -0.825 174.003 174.700 0.214 0.000 1.061 187 T CA -0.942 61.245 62.100 0.145 0.000 1.000 187 T CB 1.538 70.431 68.868 0.041 0.000 1.103 187 T HN 0.853 nan 8.240 nan 0.000 0.486 188 H N -1.091 118.059 119.070 0.133 0.000 3.005 188 H HA 0.596 5.152 4.556 0.000 0.000 0.311 188 H C -2.194 173.284 175.328 0.250 0.000 1.366 188 H CA -0.870 55.248 56.048 0.117 0.000 1.210 188 H CB 1.125 30.909 29.762 0.037 0.000 1.894 188 H HN 0.906 nan 8.280 nan 0.000 0.520 189 V N 1.492 121.604 119.914 0.330 0.000 2.531 189 V HA 0.610 4.730 4.120 0.000 0.000 0.301 189 V C -0.029 176.435 176.094 0.618 0.000 1.034 189 V CA 0.465 63.047 62.300 0.471 0.000 0.865 189 V CB 1.330 33.502 31.823 0.582 0.000 0.995 189 V HN 1.198 nan 8.190 nan 0.000 0.424 190 T N 3.070 117.962 114.554 0.563 0.000 2.897 190 T HA 0.804 5.154 4.350 0.000 0.000 0.278 190 T C -0.220 174.649 174.700 0.283 0.000 0.981 190 T CA 0.106 62.452 62.100 0.411 0.000 0.973 190 T CB 1.453 70.484 68.868 0.271 0.000 1.092 190 T HN 1.320 nan 8.240 nan 0.000 0.543 191 H N -2.251 116.906 119.070 0.144 0.000 2.906 191 H HA 0.777 5.333 4.556 0.000 0.000 0.337 191 H C -1.152 174.175 175.328 -0.002 0.000 1.257 191 H CA -1.048 54.908 56.048 -0.154 0.000 1.192 191 H CB 1.248 30.702 29.762 -0.514 0.000 1.912 191 H HN 0.924 nan 8.280 nan 0.000 0.573 192 H N -0.042 119.138 119.070 0.183 0.000 3.163 192 H HA 0.447 5.003 4.556 0.000 0.000 0.322 192 H C -1.356 173.982 175.328 0.018 0.000 1.047 192 H CA -0.231 55.895 56.048 0.130 0.000 1.418 192 H CB 1.464 31.219 29.762 -0.012 0.000 2.016 192 H HN 1.122 nan 8.280 nan 0.000 0.454 193 A N 5.029 127.769 122.820 -0.133 0.000 2.522 193 A HA 0.191 4.511 4.320 0.000 0.000 0.256 193 A C 0.608 178.282 177.584 0.149 0.000 1.086 193 A CA 0.027 52.027 52.037 -0.062 0.000 0.763 193 A CB -0.235 18.682 19.000 -0.138 0.000 1.024 193 A HN 0.641 nan 8.150 nan 0.000 0.502 194 R N 4.868 125.416 120.500 0.079 0.000 2.216 194 R HA 0.271 4.611 4.340 0.000 0.000 0.332 194 R C -1.450 174.870 176.300 0.033 0.000 1.056 194 R CA -1.716 54.426 56.100 0.070 0.000 0.901 194 R CB 0.775 31.070 30.300 -0.008 0.000 1.039 194 R HN 0.558 nan 8.270 nan 0.000 0.456 195 P HA -0.190 nan 4.420 nan 0.000 0.219 195 P C -0.353 176.949 177.300 0.004 0.000 1.144 195 P CA 1.392 64.508 63.100 0.025 0.000 0.806 195 P CB 0.349 32.067 31.700 0.031 0.000 0.771 196 E N -0.481 119.717 120.200 -0.005 0.000 2.444 196 E HA 0.399 4.749 4.350 0.000 0.000 0.191 196 E C 0.878 177.464 176.600 -0.023 0.000 1.041 196 E CA 0.264 56.655 56.400 -0.014 0.000 0.883 196 E CB -0.195 29.494 29.700 -0.018 0.000 1.024 196 E HN 0.273 nan 8.360 nan 0.000 0.470 197 G N 0.896 109.680 108.800 -0.026 0.000 2.663 197 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 197 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 197 G C -0.817 174.050 174.900 -0.056 0.000 1.246 197 G CA -0.678 44.399 45.100 -0.038 0.000 0.795 197 G HN 0.148 nan 8.290 nan 0.000 0.627 198 D N -2.554 117.803 120.400 -0.072 0.000 4.199 198 D HA -0.053 4.587 4.640 0.000 0.000 0.291 198 D C 0.567 176.789 176.300 -0.130 0.000 2.213 198 D CA 1.439 55.376 54.000 -0.105 0.000 1.174 198 D CB -0.983 39.751 40.800 -0.109 0.000 1.012 198 D HN 1.702 nan 8.370 nan 0.000 1.213 199 V N -2.696 117.106 119.914 -0.188 0.000 3.040 199 V HA 0.769 4.889 4.120 0.000 0.000 0.312 199 V C 0.003 175.943 176.094 -0.257 0.000 1.115 199 V CA -0.730 61.440 62.300 -0.216 0.000 0.998 199 V CB 2.188 33.821 31.823 -0.316 0.000 1.042 199 V HN 0.587 nan 8.190 nan 0.000 0.433 200 T N 3.642 118.074 114.554 -0.204 0.000 2.770 200 T HA 0.646 4.996 4.350 0.000 0.000 0.283 200 T C -0.402 174.135 174.700 -0.272 0.000 0.988 200 T CA -0.215 61.745 62.100 -0.233 0.000 0.957 200 T CB 0.688 69.468 68.868 -0.147 0.000 0.930 200 T HN 0.523 nan 8.240 nan 0.000 0.443 201 L N 3.731 124.702 121.223 -0.420 0.000 2.275 201 L HA 0.601 4.941 4.340 0.000 0.000 0.288 201 L C 0.452 177.279 176.870 -0.072 0.000 1.046 201 L CA -0.793 53.837 54.840 -0.351 0.000 0.805 201 L CB 1.212 42.855 42.059 -0.693 0.000 1.193 201 L HN 0.400 nan 8.230 nan 0.000 0.426 202 R N 2.710 123.320 120.500 0.184 0.000 2.393 202 R HA 0.408 4.748 4.340 0.000 0.000 0.315 202 R C -1.277 175.269 176.300 0.411 0.000 0.952 202 R CA -0.433 55.787 56.100 0.200 0.000 0.842 202 R CB 1.582 31.800 30.300 -0.136 0.000 1.163 202 R HN 0.719 nan 8.270 nan 0.000 0.450 203 c N 7.026 125.867 118.600 0.402 0.000 2.255 203 c HA 0.553 5.123 4.570 0.000 0.000 0.326 203 c C -0.960 173.175 174.090 0.074 0.000 1.258 203 c CA -0.677 55.766 56.329 0.190 0.000 1.676 203 c CB -0.758 41.638 42.510 -0.190 0.000 2.314 203 c HN 0.862 nan 8.230 nan 0.000 0.509 204 W N 4.246 125.496 121.300 -0.083 0.000 2.512 204 W HA 0.629 5.289 4.660 0.000 0.000 0.335 204 W C 0.019 176.522 176.519 -0.027 0.000 1.088 204 W CA -0.472 56.845 57.345 -0.045 0.000 1.236 204 W CB 1.253 30.531 29.460 -0.303 0.000 1.307 204 W HN 0.892 nan 8.180 nan 0.000 0.567 205 A N 3.629 126.654 122.820 0.342 0.000 2.375 205 A HA 0.868 5.188 4.320 0.000 0.000 0.295 205 A C -1.582 176.327 177.584 0.542 0.000 1.066 205 A CA -0.551 51.658 52.037 0.286 0.000 0.722 205 A CB 0.483 19.487 19.000 0.006 0.000 1.206 205 A HN 0.623 nan 8.150 nan 0.000 0.435 206 L N 0.978 122.480 121.223 0.465 0.000 2.350 206 L HA 0.793 5.133 4.340 0.000 0.000 0.260 206 L C 1.143 178.176 176.870 0.271 0.000 1.015 206 L CA 0.163 55.225 54.840 0.369 0.000 0.821 206 L CB 2.041 44.280 42.059 0.300 0.000 1.370 206 L HN 1.362 nan 8.230 nan 0.000 0.416 207 G N 1.063 109.918 108.800 0.092 0.000 2.249 207 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 207 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 207 G C -0.222 174.750 174.900 0.120 0.000 1.036 207 G CA 0.718 45.851 45.100 0.054 0.000 0.824 207 G HN 0.534 nan 8.290 nan 0.000 0.504 208 F N -1.851 118.166 119.950 0.111 0.000 2.408 208 F HA 0.880 5.407 4.527 0.000 0.000 0.325 208 F C -0.115 175.861 175.800 0.293 0.000 1.082 208 F CA -2.555 55.476 58.000 0.051 0.000 1.032 208 F CB 1.190 40.007 39.000 -0.305 0.000 1.259 208 F HN 0.145 nan 8.300 nan 0.000 0.503 209 Y N 2.003 122.568 120.300 0.442 0.000 2.436 209 Y HA 0.404 4.954 4.550 0.000 0.000 0.327 209 Y C -2.861 173.386 175.900 0.579 0.000 1.138 209 Y CA -2.198 56.192 58.100 0.483 0.000 1.042 209 Y CB 2.241 40.904 38.460 0.339 0.000 1.302 209 Y HN 0.532 nan 8.280 nan 0.000 0.439 210 P HA 0.160 nan 4.420 nan 0.000 0.286 210 P C -0.075 177.192 177.300 -0.055 0.000 1.293 210 P CA 0.488 63.165 63.100 -0.705 0.000 0.770 210 P CB 0.945 32.382 31.700 -0.439 0.000 1.206 211 A N -0.888 121.706 122.820 -0.378 0.000 2.067 211 A HA -0.133 4.187 4.320 0.000 0.000 0.219 211 A C 1.260 178.881 177.584 0.063 0.000 1.158 211 A CA 1.033 52.813 52.037 -0.428 0.000 0.661 211 A CB -1.672 16.591 19.000 -1.227 0.000 0.801 211 A HN 0.725 nan 8.150 nan 0.000 0.452 212 H N -0.466 118.585 119.070 -0.032 0.000 2.886 212 H HA 0.568 5.124 4.556 0.000 0.000 0.329 212 H C -0.460 174.921 175.328 0.088 0.000 1.044 212 H CA 0.612 56.655 56.048 -0.008 0.000 1.456 212 H CB 0.182 29.898 29.762 -0.076 0.000 1.464 212 H HN 0.329 nan 8.280 nan 0.000 0.573 213 I N 3.302 123.539 120.570 -0.554 0.000 3.021 213 I HA 0.252 4.422 4.170 0.000 0.000 0.305 213 I C -1.327 174.536 176.117 -0.424 0.000 1.434 213 I CA -0.376 60.662 61.300 -0.438 0.000 0.969 213 I CB 2.261 39.916 38.000 -0.574 0.000 1.328 213 I HN 0.623 nan 8.210 nan 0.000 0.486 214 T N 5.923 120.338 114.554 -0.231 0.000 2.881 214 T HA 0.561 4.911 4.350 0.000 0.000 0.291 214 T C -0.970 173.743 174.700 0.020 0.000 0.990 214 T CA -0.379 61.663 62.100 -0.097 0.000 0.976 214 T CB 1.225 70.053 68.868 -0.066 0.000 0.970 214 T HN 0.265 nan 8.240 nan 0.000 0.438 215 L N 3.162 124.370 121.223 -0.026 0.000 2.325 215 L HA 0.647 4.987 4.340 0.000 0.000 0.281 215 L C 0.027 176.897 176.870 -0.001 0.000 1.004 215 L CA -0.599 54.218 54.840 -0.039 0.000 0.823 215 L CB 1.882 43.889 42.059 -0.086 0.000 1.236 215 L HN 0.580 nan 8.230 nan 0.000 0.415 216 T N 0.590 115.152 114.554 0.013 0.000 2.906 216 T HA 0.500 4.850 4.350 0.000 0.000 0.295 216 T C -1.423 173.250 174.700 -0.045 0.000 1.061 216 T CA -0.467 61.663 62.100 0.051 0.000 1.000 216 T CB 1.639 70.587 68.868 0.135 0.000 1.103 216 T HN 0.330 nan 8.240 nan 0.000 0.486 217 W N 1.531 122.915 121.300 0.139 0.000 2.632 217 W HA 0.603 5.263 4.660 0.000 0.000 0.328 217 W C 0.129 176.724 176.519 0.127 0.000 1.044 217 W CA -0.522 56.931 57.345 0.180 0.000 1.225 217 W CB 1.473 31.043 29.460 0.184 0.000 1.396 217 W HN 0.436 nan 8.180 nan 0.000 0.499 218 Q N 2.072 122.134 119.800 0.437 0.000 2.433 218 Q HA 0.697 5.037 4.340 0.000 0.000 0.279 218 Q C -1.771 174.320 176.000 0.151 0.000 1.105 218 Q CA -1.437 54.486 55.803 0.201 0.000 0.815 218 Q CB 2.999 31.749 28.738 0.019 0.000 1.403 218 Q HN 0.350 nan 8.270 nan 0.000 0.435 219 L N 2.395 123.609 121.223 -0.015 0.000 2.441 219 L HA 0.391 4.731 4.340 0.000 0.000 0.270 219 L C -0.691 176.119 176.870 -0.100 0.000 0.973 219 L CA -0.003 54.713 54.840 -0.207 0.000 0.842 219 L CB 1.549 43.388 42.059 -0.367 0.000 1.239 219 L HN 0.746 nan 8.230 nan 0.000 0.406 220 N N 4.132 122.788 118.700 -0.073 0.000 2.714 220 N HA -0.212 4.528 4.740 0.000 0.000 0.252 220 N C 0.974 176.478 175.510 -0.009 0.000 1.014 220 N CA 1.473 54.505 53.050 -0.031 0.000 0.735 220 N CB -0.623 37.839 38.487 -0.043 0.000 0.924 220 N HN 1.400 nan 8.380 nan 0.000 0.540 221 G N -0.558 108.247 108.800 0.009 0.000 2.189 221 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 221 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 221 G C -0.207 174.681 174.900 -0.019 0.000 0.975 221 G CA 0.847 45.950 45.100 0.006 0.000 0.644 221 G HN 0.754 nan 8.290 nan 0.000 0.537 222 E N 0.795 120.984 120.200 -0.017 0.000 2.175 222 E HA 0.431 4.781 4.350 0.000 0.000 0.278 222 E C -0.067 176.530 176.600 -0.004 0.000 0.969 222 E CA -0.658 55.734 56.400 -0.014 0.000 0.796 222 E CB 0.569 30.265 29.700 -0.006 0.000 1.104 222 E HN 0.436 nan 8.360 nan 0.000 0.395 223 E N 4.196 124.389 120.200 -0.011 0.000 2.265 223 E HA 0.050 4.400 4.350 0.000 0.000 0.272 223 E C -0.244 176.389 176.600 0.055 0.000 1.067 223 E CA -0.003 56.405 56.400 0.013 0.000 0.900 223 E CB 0.643 30.336 29.700 -0.012 0.000 1.017 223 E HN 0.485 nan 8.360 nan 0.000 0.431 224 L N 6.028 127.320 121.223 0.115 0.000 2.533 224 L HA 0.087 4.427 4.340 0.000 0.000 0.239 224 L C 1.714 178.650 176.870 0.109 0.000 1.376 224 L CA -0.113 54.800 54.840 0.122 0.000 1.240 224 L CB -0.701 41.471 42.059 0.188 0.000 1.487 224 L HN 0.663 nan 8.230 nan 0.000 0.419 225 I N -2.073 118.538 120.570 0.068 0.000 2.454 225 I HA -0.258 3.912 4.170 0.000 0.000 0.254 225 I C 1.928 178.072 176.117 0.046 0.000 1.156 225 I CA 1.467 62.798 61.300 0.052 0.000 1.433 225 I CB -0.095 37.919 38.000 0.024 0.000 1.082 225 I HN 0.551 nan 8.210 nan 0.000 0.432 226 Q N 0.357 120.182 119.800 0.042 0.000 2.319 226 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 226 Q C 0.418 176.438 176.000 0.033 0.000 0.896 226 Q CA 0.186 56.007 55.803 0.031 0.000 0.942 226 Q CB 0.459 29.209 28.738 0.021 0.000 1.083 226 Q HN 0.462 nan 8.270 nan 0.000 0.510 227 D N -0.142 120.287 120.400 0.047 0.000 2.479 227 D HA 0.106 4.746 4.640 0.000 0.000 0.218 227 D C -0.710 175.614 176.300 0.041 0.000 1.177 227 D CA 0.212 54.231 54.000 0.031 0.000 0.830 227 D CB 1.000 41.816 40.800 0.028 0.000 1.014 227 D HN -0.030 nan 8.370 nan 0.000 0.503 228 T N 0.896 115.498 114.554 0.081 0.000 2.767 228 T HA 0.221 4.572 4.350 0.000 0.000 0.284 228 T C -0.086 174.678 174.700 0.107 0.000 0.973 228 T CA -0.489 61.691 62.100 0.134 0.000 0.996 228 T CB 2.225 71.213 68.868 0.199 0.000 0.927 228 T HN -0.042 nan 8.240 nan 0.000 0.456 229 E N 4.256 124.536 120.200 0.134 0.000 2.156 229 E HA 0.468 4.818 4.350 0.000 0.000 0.279 229 E C -1.133 175.532 176.600 0.109 0.000 0.965 229 E CA -0.597 55.873 56.400 0.116 0.000 0.789 229 E CB 0.617 30.415 29.700 0.163 0.000 1.098 229 E HN 0.504 nan 8.360 nan 0.000 0.397 230 L N 4.651 125.851 121.223 -0.039 0.000 2.346 230 L HA 0.486 4.826 4.340 0.000 0.000 0.274 230 L C -0.116 176.508 176.870 -0.410 0.000 1.007 230 L CA -1.210 53.513 54.840 -0.195 0.000 0.818 230 L CB 1.716 43.701 42.059 -0.122 0.000 1.284 230 L HN 0.424 nan 8.230 nan 0.000 0.424 231 V N -1.299 118.156 119.914 -0.766 0.000 2.837 231 V HA 0.433 4.553 4.120 0.000 0.000 0.310 231 V C 0.100 175.953 176.094 -0.403 0.000 1.059 231 V CA -0.900 60.983 62.300 -0.695 0.000 1.004 231 V CB 1.544 32.727 31.823 -1.066 0.000 1.045 231 V HN 0.868 nan 8.190 nan 0.000 0.465 232 E N 1.246 121.292 120.200 -0.257 0.000 2.414 232 E HA 0.072 4.422 4.350 0.000 0.000 0.263 232 E C -0.112 176.416 176.600 -0.120 0.000 1.000 232 E CA -0.228 56.084 56.400 -0.147 0.000 0.914 232 E CB 0.584 30.229 29.700 -0.093 0.000 0.948 232 E HN 0.865 nan 8.360 nan 0.000 0.444 233 T N 4.953 119.472 114.554 -0.058 0.000 2.934 233 T HA 0.086 4.436 4.350 0.000 0.000 0.306 233 T C 0.046 174.784 174.700 0.064 0.000 1.042 233 T CA 0.228 62.342 62.100 0.024 0.000 1.145 233 T CB 0.177 69.069 68.868 0.040 0.000 0.982 233 T HN 0.478 nan 8.240 nan 0.000 0.544 234 R N 2.302 122.881 120.500 0.131 0.000 2.771 234 R HA 0.588 4.928 4.340 0.000 0.000 0.274 234 R C -3.435 172.987 176.300 0.203 0.000 0.987 234 R CA -2.578 53.613 56.100 0.152 0.000 0.908 234 R CB 1.113 31.453 30.300 0.065 0.000 1.213 234 R HN 0.243 nan 8.270 nan 0.000 0.468 235 P HA 0.115 nan 4.420 nan 0.000 0.276 235 P C 0.031 177.224 177.300 -0.179 0.000 1.235 235 P CA -0.135 62.843 63.100 -0.203 0.000 0.772 235 P CB 1.445 33.052 31.700 -0.155 0.000 0.871 236 A N 3.550 126.206 122.820 -0.274 0.000 2.066 236 A HA 0.239 4.559 4.320 0.000 0.000 0.218 236 A C 1.747 179.257 177.584 -0.123 0.000 1.157 236 A CA 1.589 53.541 52.037 -0.142 0.000 0.670 236 A CB -1.280 17.635 19.000 -0.143 0.000 0.804 236 A HN 0.681 nan 8.150 nan 0.000 0.453 237 G N -0.285 108.407 108.800 -0.180 0.000 2.238 237 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 237 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 237 G C 0.163 174.990 174.900 -0.121 0.000 0.996 237 G CA 0.635 45.660 45.100 -0.124 0.000 0.632 237 G HN 0.842 nan 8.290 nan 0.000 0.503 238 D N -0.271 120.048 120.400 -0.135 0.000 2.643 238 D HA 0.477 5.117 4.640 0.000 0.000 0.244 238 D C 1.558 177.790 176.300 -0.113 0.000 1.257 238 D CA 0.172 54.111 54.000 -0.103 0.000 0.831 238 D CB -0.144 40.611 40.800 -0.074 0.000 1.043 238 D HN 1.503 nan 8.370 nan 0.000 0.488 239 G N -0.944 107.759 108.800 -0.162 0.000 2.179 239 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 239 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 239 G C 0.419 175.232 174.900 -0.144 0.000 0.977 239 G CA 0.509 45.538 45.100 -0.118 0.000 0.641 239 G HN 0.662 nan 8.290 nan 0.000 0.533 240 T N -0.553 113.833 114.554 -0.280 0.000 2.950 240 T HA 0.768 5.118 4.350 0.000 0.000 0.288 240 T C -0.589 173.712 174.700 -0.666 0.000 1.035 240 T CA -0.484 61.470 62.100 -0.244 0.000 1.028 240 T CB 0.918 69.731 68.868 -0.090 0.000 1.109 240 T HN 0.223 nan 8.240 nan 0.000 0.514 241 F N 0.753 120.467 119.950 -0.394 0.000 2.639 241 F HA 0.648 5.175 4.527 0.000 0.000 0.339 241 F C 0.217 175.478 175.800 -0.900 0.000 1.071 241 F CA -0.752 56.873 58.000 -0.625 0.000 0.994 241 F CB 1.821 40.406 39.000 -0.691 0.000 1.341 241 F HN 0.486 nan 8.300 nan 0.000 0.498 242 Q N 0.648 120.287 119.800 -0.269 0.000 2.462 242 Q HA 0.692 5.032 4.340 0.000 0.000 0.285 242 Q C -1.697 174.490 176.000 0.311 0.000 1.035 242 Q CA -1.336 54.541 55.803 0.124 0.000 0.799 242 Q CB 3.692 32.559 28.738 0.215 0.000 1.452 242 Q HN 0.596 nan 8.270 nan 0.000 0.404 243 K N 0.937 121.582 120.400 0.409 0.000 2.597 243 K HA 0.507 4.827 4.320 0.000 0.000 0.282 243 K C -1.949 174.697 176.600 0.077 0.000 0.975 243 K CA -0.588 55.774 56.287 0.126 0.000 0.867 243 K CB 2.073 34.665 32.500 0.153 0.000 1.465 243 K HN 0.833 nan 8.250 nan 0.000 0.417 244 W N 0.509 121.702 121.300 -0.178 0.000 3.083 244 W HA 0.797 5.457 4.660 0.000 0.000 0.333 244 W C -1.849 174.547 176.519 -0.205 0.000 1.217 244 W CA -1.098 56.038 57.345 -0.348 0.000 1.170 244 W CB 1.327 30.215 29.460 -0.954 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.557 245 A N 1.433 124.456 122.820 0.339 0.000 2.356 245 A HA 0.874 5.194 4.320 0.000 0.000 0.310 245 A C -1.143 176.823 177.584 0.636 0.000 1.075 245 A CA -0.536 51.738 52.037 0.395 0.000 0.746 245 A CB 1.301 20.429 19.000 0.214 0.000 1.221 245 A HN 1.178 nan 8.150 nan 0.000 0.443 246 A N 1.014 124.164 122.820 0.549 0.000 2.380 246 A HA 0.876 5.196 4.320 0.000 0.000 0.315 246 A C -0.961 176.644 177.584 0.035 0.000 1.101 246 A CA -0.676 51.526 52.037 0.276 0.000 0.771 246 A CB 1.687 20.740 19.000 0.087 0.000 1.287 246 A HN 2.061 nan 8.150 nan 0.000 0.436 247 V N 1.693 121.390 119.914 -0.361 0.000 2.888 247 V HA 0.563 4.683 4.120 0.000 0.000 0.309 247 V C -1.195 174.618 176.094 -0.469 0.000 1.114 247 V CA -0.474 61.547 62.300 -0.464 0.000 0.940 247 V CB 2.191 33.523 31.823 -0.818 0.000 1.021 247 V HN 0.821 nan 8.190 nan 0.000 0.426 248 V N 6.919 126.641 119.914 -0.320 0.000 2.406 248 V HA 0.517 4.637 4.120 0.000 0.000 0.272 248 V C 0.097 175.967 176.094 -0.374 0.000 1.043 248 V CA -0.087 62.035 62.300 -0.297 0.000 0.915 248 V CB 1.386 33.106 31.823 -0.172 0.000 0.988 248 V HN 0.882 nan 8.190 nan 0.000 0.466 249 V N 4.260 123.889 119.914 -0.475 0.000 2.667 249 V HA 0.755 4.875 4.120 0.000 0.000 0.308 249 V C -2.532 173.391 176.094 -0.285 0.000 1.048 249 V CA -2.634 59.342 62.300 -0.539 0.000 0.928 249 V CB 1.947 33.182 31.823 -0.981 0.000 1.004 249 V HN 0.674 nan 8.190 nan 0.000 0.444 250 P HA 0.174 nan 4.420 nan 0.000 0.276 250 P C 0.163 177.410 177.300 -0.087 0.000 1.230 250 P CA 0.212 63.262 63.100 -0.084 0.000 0.776 250 P CB 1.056 32.746 31.700 -0.017 0.000 0.888 251 S N 1.789 117.437 115.700 -0.086 0.000 2.642 251 S HA 0.118 4.588 4.470 0.000 0.000 0.308 251 S C 1.450 176.023 174.600 -0.044 0.000 1.255 251 S CA 0.583 58.734 58.200 -0.081 0.000 1.057 251 S CB -1.066 62.095 63.200 -0.065 0.000 0.785 251 S HN 1.018 nan 8.310 nan 0.000 0.500 252 G N 2.745 111.521 108.800 -0.041 0.000 2.234 252 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 252 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 252 G C 0.314 175.239 174.900 0.042 0.000 0.987 252 G CA 0.389 45.492 45.100 0.005 0.000 0.625 252 G HN 0.789 nan 8.290 nan 0.000 0.532 253 E N 0.274 120.501 120.200 0.045 0.000 2.451 253 E HA 0.252 4.602 4.350 0.000 0.000 0.194 253 E C 1.540 178.271 176.600 0.218 0.000 1.027 253 E CA 0.136 56.618 56.400 0.137 0.000 0.914 253 E CB 0.179 29.987 29.700 0.180 0.000 1.054 253 E HN 0.616 nan 8.360 nan 0.000 0.461 254 E N 1.338 121.596 120.200 0.096 0.000 2.038 254 E HA -0.218 4.132 4.350 0.000 0.000 0.195 254 E C 1.645 178.465 176.600 0.366 0.000 1.000 254 E CA 1.164 57.616 56.400 0.087 0.000 0.803 254 E CB -0.034 29.611 29.700 -0.091 0.000 0.750 254 E HN 0.209 nan 8.360 nan 0.000 0.448 255 Q N 0.305 120.317 119.800 0.353 0.000 2.443 255 Q HA -0.143 4.197 4.340 0.000 0.000 0.213 255 Q C 1.485 177.648 176.000 0.272 0.000 0.982 255 Q CA 0.874 56.873 55.803 0.326 0.000 0.894 255 Q CB -0.007 28.866 28.738 0.225 0.000 0.947 255 Q HN 0.209 nan 8.270 nan 0.000 0.480 256 K N -0.504 120.061 120.400 0.275 0.000 2.366 256 K HA -0.030 4.290 4.320 0.000 0.000 0.198 256 K C -0.300 176.324 176.600 0.039 0.000 1.044 256 K CA 0.379 56.729 56.287 0.105 0.000 0.973 256 K CB 0.315 32.797 32.500 -0.030 0.000 0.767 256 K HN 0.106 nan 8.250 nan 0.000 0.475 257 Y N 1.185 121.606 120.300 0.202 0.000 2.323 257 Y HA 0.160 4.710 4.550 0.000 0.000 0.331 257 Y C 0.639 176.838 175.900 0.497 0.000 1.092 257 Y CA -0.883 57.405 58.100 0.314 0.000 1.150 257 Y CB 1.368 39.937 38.460 0.182 0.000 1.200 257 Y HN -0.105 nan 8.280 nan 0.000 0.472 258 T N -0.888 114.048 114.554 0.637 0.000 2.893 258 T HA 0.469 4.819 4.350 0.000 0.000 0.293 258 T C -0.954 173.909 174.700 0.272 0.000 1.027 258 T CA -0.873 61.481 62.100 0.422 0.000 0.988 258 T CB 1.145 70.163 68.868 0.250 0.000 1.043 258 T HN 0.797 nan 8.240 nan 0.000 0.461 259 c N 4.050 122.518 118.600 -0.220 0.000 2.319 259 c HA 0.559 5.129 4.570 0.000 0.000 0.335 259 c C -0.171 173.744 174.090 -0.291 0.000 1.274 259 c CA -0.377 55.607 56.329 -0.575 0.000 1.806 259 c CB -0.846 41.022 42.510 -1.071 0.000 2.329 259 c HN 1.002 nan 8.230 nan 0.000 0.524 260 H N 4.221 123.109 119.070 -0.304 0.000 2.481 260 H HA 0.493 5.049 4.556 0.000 0.000 0.333 260 H C -0.778 174.328 175.328 -0.370 0.000 1.066 260 H CA -0.530 55.328 56.048 -0.316 0.000 1.209 260 H CB 1.749 31.398 29.762 -0.188 0.000 1.445 260 H HN 0.482 nan 8.280 nan 0.000 0.488 261 V N 4.974 124.642 119.914 -0.409 0.000 2.409 261 V HA 0.181 4.301 4.120 0.000 0.000 0.291 261 V C -0.944 174.893 176.094 -0.429 0.000 1.020 261 V CA -0.759 61.355 62.300 -0.309 0.000 0.848 261 V CB 0.627 32.310 31.823 -0.233 0.000 0.990 261 V HN 0.601 nan 8.190 nan 0.000 0.430 262 Y N 3.712 123.966 120.300 -0.077 0.000 2.341 262 Y HA 0.763 5.313 4.550 0.000 0.000 0.338 262 Y C -0.043 175.835 175.900 -0.036 0.000 0.965 262 Y CA -0.596 57.477 58.100 -0.045 0.000 1.108 262 Y CB 1.632 40.063 38.460 -0.049 0.000 1.180 262 Y HN 0.800 nan 8.280 nan 0.000 0.458 263 H N 0.509 119.581 119.070 0.004 0.000 3.085 263 H HA 0.193 4.749 4.556 0.000 0.000 0.356 263 H C 0.384 175.734 175.328 0.036 0.000 1.178 263 H CA -0.838 55.191 56.048 -0.031 0.000 1.214 263 H CB 1.544 31.242 29.762 -0.106 0.000 1.881 263 H HN 0.732 nan 8.280 nan 0.000 0.538 264 E N 2.081 121.916 120.200 -0.609 0.000 2.338 264 E HA -0.021 4.329 4.350 0.000 0.000 0.197 264 E C 0.911 177.460 176.600 -0.085 0.000 1.007 264 E CA 1.046 57.287 56.400 -0.266 0.000 0.849 264 E CB 0.012 29.585 29.700 -0.211 0.000 0.774 264 E HN 0.604 nan 8.360 nan 0.000 0.506 265 G N 1.236 110.073 108.800 0.061 0.000 3.440 265 G HA2 0.268 4.228 3.960 0.000 0.000 0.263 265 G HA3 0.268 4.228 3.960 0.000 0.000 0.263 265 G C -0.151 174.890 174.900 0.236 0.000 1.236 265 G CA -0.356 44.915 45.100 0.284 0.000 0.927 265 G HN 0.117 nan 8.290 nan 0.000 0.530 266 L N 0.957 122.274 121.223 0.156 0.000 2.446 266 L HA 0.308 4.648 4.340 0.000 0.000 0.268 266 L C -1.398 175.504 176.870 0.053 0.000 0.975 266 L CA -1.863 53.035 54.840 0.096 0.000 0.848 266 L CB 3.046 45.153 42.059 0.080 0.000 1.225 266 L HN -0.081 nan 8.230 nan 0.000 0.410 267 P HA -0.141 nan 4.420 nan 0.000 0.223 267 P C -0.397 176.913 177.300 0.017 0.000 1.144 267 P CA 1.128 64.243 63.100 0.026 0.000 0.783 267 P CB 0.330 32.043 31.700 0.023 0.000 0.771 268 E N -1.163 119.043 120.200 0.010 0.000 2.375 268 E HA 0.488 4.838 4.350 0.000 0.000 0.280 268 E C -3.256 173.318 176.600 -0.043 0.000 0.972 268 E CA -2.879 53.519 56.400 -0.003 0.000 0.782 268 E CB 0.605 30.299 29.700 -0.009 0.000 1.229 268 E HN -0.209 nan 8.360 nan 0.000 0.439 269 P HA 0.042 nan 4.420 nan 0.000 0.265 269 P C -0.649 176.495 177.300 -0.260 0.000 1.193 269 P CA -0.065 62.873 63.100 -0.270 0.000 0.765 269 P CB 0.478 31.907 31.700 -0.451 0.000 0.823 270 L N 2.928 123.979 121.223 -0.286 0.000 2.326 270 L HA 0.298 4.638 4.340 0.000 0.000 0.278 270 L C 0.281 176.947 176.870 -0.340 0.000 1.092 270 L CA 0.149 54.846 54.840 -0.237 0.000 0.810 270 L CB 0.846 42.802 42.059 -0.172 0.000 1.153 270 L HN 0.348 nan 8.230 nan 0.000 0.439 271 T N 4.971 119.336 114.554 -0.315 0.000 2.786 271 T HA 0.629 4.979 4.350 0.000 0.000 0.283 271 T C -0.681 173.878 174.700 -0.235 0.000 0.992 271 T CA -0.430 61.419 62.100 -0.419 0.000 0.954 271 T CB 1.159 69.761 68.868 -0.442 0.000 0.934 271 T HN 0.146 nan 8.240 nan 0.000 0.440 272 L N 3.253 124.351 121.223 -0.208 0.000 2.386 272 L HA 0.634 4.974 4.340 0.000 0.000 0.271 272 L C 0.338 177.216 176.870 0.012 0.000 0.993 272 L CA -0.815 53.976 54.840 -0.082 0.000 0.819 272 L CB 1.673 43.696 42.059 -0.061 0.000 1.294 272 L HN 0.396 nan 8.230 nan 0.000 0.414 273 R N 0.672 121.225 120.500 0.088 0.000 2.758 273 R HA 0.382 4.722 4.340 0.000 0.000 0.265 273 R C -0.462 176.022 176.300 0.306 0.000 1.016 273 R CA -0.759 55.473 56.100 0.220 0.000 1.040 273 R CB 1.726 32.118 30.300 0.154 0.000 1.152 273 R HN 0.732 nan 8.270 nan 0.000 0.503 274 W N 0.000 121.462 121.300 0.269 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.492 57.345 0.245 0.000 1.226 274 W CB 0.000 29.592 29.460 0.220 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535