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 3b9x_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVAXXXX XDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.629 176.600 0.048 0.000 0.988 3 K CA 0.000 56.319 56.287 0.052 0.000 0.838 3 K CB 0.000 32.527 32.500 0.046 0.000 1.064 4 R N 2.925 123.459 120.500 0.057 0.000 2.202 4 R HA 0.227 4.562 4.340 -0.008 0.000 0.334 4 R C -0.448 175.886 176.300 0.058 0.000 1.036 4 R CA -0.486 55.646 56.100 0.053 0.000 0.878 4 R CB 0.809 31.143 30.300 0.057 0.000 1.067 4 R HN 0.430 nan 8.270 nan 0.000 0.457 5 K N 3.862 124.291 120.400 0.048 0.000 2.379 5 K HA 0.215 4.530 4.320 -0.008 0.000 0.284 5 K C 0.588 177.221 176.600 0.054 0.000 1.044 5 K CA 0.169 56.486 56.287 0.050 0.000 0.974 5 K CB 0.471 32.993 32.500 0.037 0.000 0.962 5 K HN 0.539 nan 8.250 nan 0.000 0.474 6 I N -0.364 120.247 120.570 0.068 0.000 2.828 6 I HA 0.529 4.694 4.170 -0.008 0.000 0.302 6 I C -0.860 175.310 176.117 0.090 0.000 1.101 6 I CA -1.170 60.174 61.300 0.073 0.000 1.031 6 I CB 1.714 39.763 38.000 0.081 0.000 1.231 6 I HN 0.401 nan 8.210 nan 0.000 0.427 7 I N 5.124 125.745 120.570 0.086 0.000 2.362 7 I HA 0.323 4.488 4.170 -0.008 0.000 0.289 7 I C -0.943 175.237 176.117 0.105 0.000 0.994 7 I CA -0.755 60.620 61.300 0.125 0.000 1.158 7 I CB 1.881 39.959 38.000 0.129 0.000 1.315 7 I HN 0.453 nan 8.210 nan 0.000 0.451 8 L N 6.908 128.198 121.223 0.112 0.000 2.255 8 L HA 0.392 4.727 4.340 -0.008 0.000 0.289 8 L C -0.604 176.317 176.870 0.085 0.000 1.046 8 L CA 0.137 55.032 54.840 0.092 0.000 0.816 8 L CB 0.811 42.924 42.059 0.091 0.000 1.197 8 L HN 0.467 nan 8.230 nan 0.000 0.427 9 D N 4.502 124.945 120.400 0.073 0.000 2.280 9 D HA 0.592 5.227 4.640 -0.008 0.000 0.236 9 D C -0.805 175.529 176.300 0.057 0.000 1.082 9 D CA -0.077 53.960 54.000 0.063 0.000 0.834 9 D CB 0.666 41.498 40.800 0.054 0.000 1.100 9 D HN 0.806 nan 8.370 nan 0.000 0.486 10 C N 2.437 121.767 119.300 0.051 0.000 3.321 10 C HA 0.719 5.174 4.460 -0.008 0.000 0.329 10 C C -1.610 173.406 174.990 0.044 0.000 1.394 10 C CA -0.910 58.140 59.018 0.054 0.000 1.291 10 C CB 1.708 29.482 27.740 0.056 0.000 1.606 10 C HN 0.645 nan 8.230 nan 0.000 0.463 11 D N -0.798 119.635 120.400 0.055 0.000 2.739 11 D HA 0.366 5.001 4.640 -0.008 0.000 0.335 11 D C -2.988 173.331 176.300 0.032 0.000 1.216 11 D CA -1.301 52.729 54.000 0.050 0.000 0.808 11 D CB 0.183 41.038 40.800 0.091 0.000 1.121 11 D HN 0.406 nan 8.370 nan 0.000 0.499 12 P HA 0.407 nan 4.420 nan 0.000 0.268 12 P C 0.636 177.898 177.300 -0.063 0.000 1.204 12 P CA 0.681 63.767 63.100 -0.023 0.000 0.768 12 P CB 0.878 32.553 31.700 -0.041 0.000 0.842 13 G N 2.081 110.820 108.800 -0.101 0.000 3.434 13 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.686 13 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.686 13 G C 0.220 175.082 174.900 -0.064 0.000 1.099 13 G CA -0.598 44.476 45.100 -0.042 0.000 0.931 13 G HN 0.558 nan 8.290 nan 0.000 0.520 14 H N 1.165 120.264 119.070 0.048 0.000 2.293 14 H HA -0.079 4.471 4.556 -0.009 0.000 0.300 14 H C 2.502 177.858 175.328 0.046 0.000 1.082 14 H CA 2.456 58.531 56.048 0.045 0.000 1.308 14 H CB 0.256 30.057 29.762 0.066 0.000 1.375 14 H HN 0.683 nan 8.280 nan 0.000 0.495 15 D N 0.397 120.923 120.400 0.209 0.000 2.234 15 D HA -0.116 4.519 4.640 -0.008 0.000 0.205 15 D C 1.036 177.423 176.300 0.144 0.000 0.962 15 D CA 1.030 55.132 54.000 0.170 0.000 0.855 15 D CB -0.461 40.467 40.800 0.214 0.000 0.951 15 D HN 0.408 nan 8.370 nan 0.000 0.500 16 D N 1.755 122.227 120.400 0.120 0.000 2.133 16 D HA -0.131 4.504 4.640 -0.008 0.000 0.195 16 D C 2.235 178.582 176.300 0.077 0.000 0.997 16 D CA 2.247 56.303 54.000 0.092 0.000 0.840 16 D CB -0.209 40.630 40.800 0.064 0.000 0.947 16 D HN 0.343 nan 8.370 nan 0.000 0.452 17 A N 0.743 123.598 122.820 0.059 0.000 1.908 17 A HA -0.172 4.143 4.320 -0.008 0.000 0.218 17 A C 2.026 179.658 177.584 0.079 0.000 1.181 17 A CA 1.037 53.105 52.037 0.052 0.000 0.627 17 A CB -0.520 18.503 19.000 0.040 0.000 0.818 17 A HN 0.136 nan 8.150 nan 0.000 0.445 18 I N 0.009 120.639 120.570 0.101 0.000 2.315 18 I HA -0.190 3.975 4.170 -0.008 0.000 0.248 18 I C 2.879 179.091 176.117 0.159 0.000 1.117 18 I CA 1.238 62.628 61.300 0.151 0.000 1.404 18 I CB -1.820 36.291 38.000 0.186 0.000 1.071 18 I HN 0.343 nan 8.210 nan 0.000 0.419 19 A N 1.292 124.199 122.820 0.146 0.000 1.902 19 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 19 A C 2.408 180.069 177.584 0.128 0.000 1.181 19 A CA 1.429 53.551 52.037 0.142 0.000 0.623 19 A CB -0.822 18.257 19.000 0.132 0.000 0.818 19 A HN 0.363 nan 8.150 nan 0.000 0.443 20 I N -0.742 119.893 120.570 0.108 0.000 2.208 20 I HA -0.291 3.874 4.170 -0.008 0.000 0.245 20 I C 2.751 178.947 176.117 0.132 0.000 1.097 20 I CA 1.613 62.974 61.300 0.101 0.000 1.363 20 I CB -0.265 37.776 38.000 0.068 0.000 1.051 20 I HN 0.419 nan 8.210 nan 0.000 0.413 21 M N 0.490 120.164 119.600 0.123 0.000 2.086 21 M HA -0.238 4.237 4.480 -0.008 0.000 0.261 21 M C 2.347 178.801 176.300 0.257 0.000 1.067 21 M CA 2.112 57.496 55.300 0.140 0.000 1.116 21 M CB -0.322 32.302 32.600 0.039 0.000 1.348 21 M HN 0.202 nan 8.290 nan 0.000 0.407 22 M N -0.376 119.343 119.600 0.198 0.000 2.123 22 M HA -0.096 4.379 4.480 -0.008 0.000 0.263 22 M C 2.323 178.735 176.300 0.187 0.000 1.069 22 M CA 1.689 57.103 55.300 0.189 0.000 1.133 22 M CB -0.697 31.981 32.600 0.130 0.000 1.356 22 M HN 0.399 nan 8.290 nan 0.000 0.415 23 A N 0.502 123.418 122.820 0.161 0.000 1.933 23 A HA -0.057 4.258 4.320 -0.008 0.000 0.218 23 A C 2.331 180.003 177.584 0.147 0.000 1.175 23 A CA 1.948 54.071 52.037 0.144 0.000 0.628 23 A CB -0.892 18.183 19.000 0.125 0.000 0.814 23 A HN 0.507 nan 8.150 nan 0.000 0.444 24 A N -1.040 121.877 122.820 0.162 0.000 2.014 24 A HA -0.011 4.304 4.320 -0.008 0.000 0.218 24 A C 2.029 179.670 177.584 0.095 0.000 1.163 24 A CA 2.109 54.231 52.037 0.141 0.000 0.652 24 A CB -0.205 18.902 19.000 0.178 0.000 0.808 24 A HN 0.411 nan 8.150 nan 0.000 0.449 25 K N -0.608 119.859 120.400 0.111 0.000 2.244 25 K HA 0.064 4.379 4.320 -0.008 0.000 0.200 25 K C 0.510 177.109 176.600 -0.002 0.000 1.052 25 K CA 0.276 56.544 56.287 -0.032 0.000 0.980 25 K CB -0.383 32.065 32.500 -0.086 0.000 0.838 25 K HN 0.516 nan 8.250 nan 0.000 0.481 26 H N 2.081 121.161 119.070 0.016 0.000 2.929 26 H HA 0.074 4.625 4.556 -0.008 0.000 0.317 26 H C -1.753 173.584 175.328 0.015 0.000 1.031 26 H CA -1.246 54.812 56.048 0.017 0.000 1.466 26 H CB 1.254 31.040 29.762 0.041 0.000 1.482 26 H HN 0.071 nan 8.280 nan 0.000 0.561 27 P HA -0.156 nan 4.420 nan 0.000 0.222 27 P C 0.664 178.008 177.300 0.074 0.000 1.147 27 P CA 1.326 64.378 63.100 -0.080 0.000 0.790 27 P CB 0.165 31.770 31.700 -0.158 0.000 0.780 28 A N -0.794 122.207 122.820 0.301 0.000 2.235 28 A HA 0.097 4.412 4.320 -0.008 0.000 0.208 28 A C 1.048 178.740 177.584 0.180 0.000 1.172 28 A CA 0.499 52.697 52.037 0.268 0.000 0.786 28 A CB -0.458 18.735 19.000 0.323 0.000 0.804 28 A HN 0.061 nan 8.150 nan 0.000 0.479 29 I N 0.295 120.975 120.570 0.183 0.000 2.433 29 I HA 0.283 4.448 4.170 -0.008 0.000 0.292 29 I C -1.212 174.964 176.117 0.098 0.000 1.001 29 I CA -0.802 60.573 61.300 0.126 0.000 1.119 29 I CB 1.571 39.651 38.000 0.132 0.000 1.289 29 I HN 0.018 nan 8.210 nan 0.000 0.438 30 D N 6.534 126.983 120.400 0.081 0.000 2.473 30 D HA 0.214 4.849 4.640 -0.008 0.000 0.226 30 D C -0.789 175.558 176.300 0.079 0.000 1.089 30 D CA -0.496 53.546 54.000 0.070 0.000 0.883 30 D CB 0.755 41.589 40.800 0.057 0.000 1.029 30 D HN 0.256 nan 8.370 nan 0.000 0.517 31 L N 5.381 126.654 121.223 0.085 0.000 2.363 31 L HA 0.228 4.563 4.340 -0.008 0.000 0.286 31 L C 0.644 177.578 176.870 0.105 0.000 1.106 31 L CA 0.050 54.947 54.840 0.096 0.000 0.859 31 L CB 0.247 42.364 42.059 0.097 0.000 1.223 31 L HN 0.502 nan 8.230 nan 0.000 0.446 32 L N 4.439 125.737 121.223 0.126 0.000 2.156 32 L HA 0.273 4.608 4.340 -0.008 0.000 0.208 32 L C 1.146 178.154 176.870 0.229 0.000 1.095 32 L CA 0.714 55.653 54.840 0.164 0.000 0.770 32 L CB -0.596 41.562 42.059 0.166 0.000 0.914 32 L HN 0.814 nan 8.230 nan 0.000 0.439 33 G N -0.533 108.403 108.800 0.225 0.000 2.387 33 G HA2 0.472 4.427 3.960 -0.008 0.000 0.294 33 G HA3 0.472 4.427 3.960 -0.008 0.000 0.294 33 G C -1.741 173.254 174.900 0.157 0.000 1.509 33 G CA -0.665 44.555 45.100 0.200 0.000 0.806 33 G HN -0.101 nan 8.290 nan 0.000 0.546 34 I N 1.491 122.126 120.570 0.107 0.000 2.406 34 I HA 0.478 4.643 4.170 -0.008 0.000 0.290 34 I C 0.398 176.575 176.117 0.100 0.000 0.999 34 I CA -0.709 60.643 61.300 0.086 0.000 1.124 34 I CB 2.354 40.377 38.000 0.040 0.000 1.289 34 I HN 0.609 nan 8.210 nan 0.000 0.441 35 T N 4.675 119.285 114.554 0.094 0.000 2.859 35 T HA 0.672 5.017 4.350 -0.008 0.000 0.281 35 T C -0.371 174.355 174.700 0.043 0.000 1.005 35 T CA -0.745 61.403 62.100 0.079 0.000 1.025 35 T CB 1.661 70.585 68.868 0.093 0.000 0.977 35 T HN 0.187 nan 8.240 nan 0.000 0.458 36 I N 2.699 123.278 120.570 0.014 0.000 2.441 36 I HA 0.602 4.767 4.170 -0.008 0.000 0.295 36 I C -0.248 175.866 176.117 -0.005 0.000 0.994 36 I CA -1.138 60.161 61.300 -0.002 0.000 1.144 36 I CB 1.643 39.627 38.000 -0.027 0.000 1.314 36 I HN 0.564 nan 8.210 nan 0.000 0.445 37 V N 4.913 124.833 119.914 0.010 0.000 2.823 37 V HA 0.765 4.880 4.120 -0.008 0.000 0.312 37 V C 0.150 176.257 176.094 0.022 0.000 1.072 37 V CA -0.590 61.718 62.300 0.014 0.000 0.937 37 V CB 2.092 33.928 31.823 0.022 0.000 1.013 37 V HN 0.923 nan 8.190 nan 0.000 0.430 38 A N 3.690 126.522 122.820 0.020 0.000 2.498 38 A HA 0.722 5.037 4.320 -0.008 0.000 0.239 38 A C 0.954 178.570 177.584 0.054 0.000 1.068 38 A CA 0.853 52.909 52.037 0.032 0.000 0.766 38 A CB 0.217 19.231 19.000 0.023 0.000 1.003 38 A HN 1.954 nan 8.150 nan 0.000 0.497 39 G N 0.571 109.436 108.800 0.109 0.000 3.178 39 G HA2 -0.036 3.919 3.960 -0.008 0.000 0.134 39 G HA3 -0.036 3.919 3.960 -0.008 0.000 0.134 39 G C 0.803 175.928 174.900 0.376 0.000 1.143 39 G CA 0.431 45.672 45.100 0.236 0.000 1.487 39 G HN 0.596 nan 8.290 nan 0.000 0.711 40 N N -0.035 118.821 118.700 0.260 0.000 2.089 40 N HA -0.122 4.613 4.740 -0.008 0.000 0.198 40 N C 0.820 176.366 175.510 0.059 0.000 1.017 40 N CA 1.765 54.832 53.050 0.029 0.000 0.880 40 N CB 0.019 38.507 38.487 0.002 0.000 1.042 40 N HN 0.206 nan 8.380 nan 0.000 0.446 41 Q N -1.022 118.821 119.800 0.072 0.000 2.615 41 Q HA 0.198 4.533 4.340 -0.008 0.000 0.298 41 Q C -0.698 175.335 176.000 0.055 0.000 1.023 41 Q CA -0.461 55.376 55.803 0.058 0.000 0.768 41 Q CB 1.412 30.164 28.738 0.023 0.000 1.500 41 Q HN 0.226 nan 8.270 nan 0.000 0.441 42 T N -1.216 113.363 114.554 0.041 0.000 2.906 42 T HA 0.054 4.399 4.350 -0.008 0.000 0.320 42 T C 1.345 176.054 174.700 0.016 0.000 1.088 42 T CA -0.288 61.830 62.100 0.030 0.000 1.120 42 T CB 0.330 69.213 68.868 0.025 0.000 1.000 42 T HN 0.515 nan 8.240 nan 0.000 0.550 43 L N 1.624 122.854 121.223 0.011 0.000 2.079 43 L HA -0.098 4.237 4.340 -0.008 0.000 0.210 43 L C 2.343 179.204 176.870 -0.014 0.000 1.081 43 L CA 2.352 57.191 54.840 -0.002 0.000 0.752 43 L CB -1.169 40.889 42.059 -0.002 0.000 0.896 43 L HN 0.926 nan 8.230 nan 0.000 0.433 44 D N -0.668 119.726 120.400 -0.010 0.000 2.158 44 D HA -0.284 4.351 4.640 -0.008 0.000 0.197 44 D C 1.792 178.075 176.300 -0.028 0.000 0.995 44 D CA 1.817 55.806 54.000 -0.018 0.000 0.846 44 D CB -0.288 40.506 40.800 -0.011 0.000 0.941 44 D HN 0.462 nan 8.370 nan 0.000 0.456 45 K N -0.004 120.382 120.400 -0.022 0.000 2.044 45 K HA -0.038 4.277 4.320 -0.008 0.000 0.204 45 K C 2.568 179.140 176.600 -0.047 0.000 1.045 45 K CA 1.561 57.829 56.287 -0.032 0.000 0.951 45 K CB -0.249 32.240 32.500 -0.018 0.000 0.738 45 K HN 0.317 nan 8.250 nan 0.000 0.443 46 T N 0.810 115.344 114.554 -0.034 0.000 2.833 46 T HA -0.152 4.193 4.350 -0.008 0.000 0.269 46 T C 1.893 176.558 174.700 -0.059 0.000 1.054 46 T CA 0.915 62.991 62.100 -0.039 0.000 1.135 46 T CB -0.307 68.555 68.868 -0.010 0.000 0.869 46 T HN 0.023 nan 8.240 nan 0.000 0.466 47 L N 1.146 122.334 121.223 -0.058 0.000 1.976 47 L HA 0.118 4.453 4.340 -0.008 0.000 0.209 47 L C 2.458 179.267 176.870 -0.103 0.000 1.071 47 L CA 1.491 56.286 54.840 -0.075 0.000 0.746 47 L CB -0.812 41.206 42.059 -0.068 0.000 0.890 47 L HN 0.297 nan 8.230 nan 0.000 0.432 48 I N 0.011 120.520 120.570 -0.102 0.000 2.151 48 I HA -0.362 3.803 4.170 -0.008 0.000 0.243 48 I C 2.180 178.175 176.117 -0.204 0.000 1.080 48 I CA 1.432 62.651 61.300 -0.134 0.000 1.339 48 I CB -0.593 37.345 38.000 -0.103 0.000 1.039 48 I HN 0.418 nan 8.210 nan 0.000 0.409 49 N N 1.144 119.734 118.700 -0.183 0.000 2.069 49 N HA -0.157 4.578 4.740 -0.008 0.000 0.191 49 N C 1.902 177.262 175.510 -0.250 0.000 1.031 49 N CA 1.780 54.691 53.050 -0.232 0.000 0.852 49 N CB -1.012 37.387 38.487 -0.148 0.000 1.018 49 N HN 0.461 nan 8.380 nan 0.000 0.423 50 G N 1.456 110.158 108.800 -0.163 0.000 2.421 50 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.216 50 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.216 50 G C 1.731 176.534 174.900 -0.163 0.000 1.171 50 G CA 0.525 45.546 45.100 -0.130 0.000 0.775 50 G HN 0.234 nan 8.290 nan 0.000 0.543 51 L N 0.247 121.362 121.223 -0.180 0.000 2.017 51 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 51 L C 2.705 179.425 176.870 -0.249 0.000 1.073 51 L CA 1.449 56.179 54.840 -0.183 0.000 0.745 51 L CB -0.629 41.334 42.059 -0.159 0.000 0.894 51 L HN 0.268 nan 8.230 nan 0.000 0.432 52 N N -0.725 117.727 118.700 -0.415 0.000 2.149 52 N HA -0.182 4.553 4.740 -0.008 0.000 0.188 52 N C 1.826 176.957 175.510 -0.632 0.000 1.019 52 N CA 1.074 53.689 53.050 -0.724 0.000 0.857 52 N CB -0.073 37.511 38.487 -1.505 0.000 0.997 52 N HN 0.051 nan 8.380 nan 0.000 0.426 53 V N 0.728 120.375 119.914 -0.446 0.000 2.261 53 V HA -0.297 3.818 4.120 -0.008 0.000 0.246 53 V C 2.394 178.456 176.094 -0.053 0.000 1.047 53 V CA 1.421 63.642 62.300 -0.132 0.000 1.015 53 V CB -0.487 31.294 31.823 -0.070 0.000 0.642 53 V HN 0.517 nan 8.190 nan 0.000 0.446 54 C N -0.608 118.650 119.300 -0.070 0.000 2.413 54 C HA -0.222 4.233 4.460 -0.008 0.000 0.276 54 C C 2.815 177.798 174.990 -0.011 0.000 1.248 54 C CA 1.562 60.567 59.018 -0.022 0.000 1.742 54 C CB -1.084 26.634 27.740 -0.036 0.000 2.017 54 C HN 0.692 nan 8.230 nan 0.000 0.481 55 Q N 1.267 121.038 119.800 -0.048 0.000 2.050 55 Q HA -0.276 4.059 4.340 -0.008 0.000 0.202 55 Q C 2.192 178.211 176.000 0.031 0.000 0.980 55 Q CA 2.091 57.882 55.803 -0.020 0.000 0.840 55 Q CB -0.158 28.552 28.738 -0.048 0.000 0.898 55 Q HN 0.600 nan 8.270 nan 0.000 0.424 56 K N 0.234 120.671 120.400 0.062 0.000 2.057 56 K HA -0.099 4.216 4.320 -0.008 0.000 0.207 56 K C 1.598 178.246 176.600 0.081 0.000 1.049 56 K CA 1.374 57.734 56.287 0.122 0.000 0.931 56 K CB -0.127 32.532 32.500 0.264 0.000 0.714 56 K HN 0.319 nan 8.250 nan 0.000 0.440 57 L N 0.846 122.108 121.223 0.064 0.000 2.592 57 L HA 0.138 4.473 4.340 -0.008 0.000 0.227 57 L C -0.387 176.586 176.870 0.171 0.000 1.127 57 L CA 0.097 54.981 54.840 0.072 0.000 0.884 57 L CB -0.325 41.714 42.059 -0.034 0.000 1.065 57 L HN 0.278 nan 8.230 nan 0.000 0.457 58 E N 0.727 120.992 120.200 0.107 0.000 2.252 58 E HA -0.226 4.119 4.350 -0.008 0.000 0.218 58 E C -0.235 176.427 176.600 0.104 0.000 1.253 58 E CA 0.230 56.684 56.400 0.090 0.000 0.705 58 E CB -1.492 28.261 29.700 0.087 0.000 1.172 58 E HN 0.455 nan 8.360 nan 0.000 0.369 59 I N 1.365 121.995 120.570 0.100 0.000 2.325 59 I HA 0.101 4.266 4.170 -0.008 0.000 0.291 59 I C 0.631 176.773 176.117 0.041 0.000 1.019 59 I CA -0.436 60.920 61.300 0.094 0.000 1.302 59 I CB 0.765 38.833 38.000 0.114 0.000 1.401 59 I HN 0.074 nan 8.210 nan 0.000 0.485 60 N N 7.002 125.721 118.700 0.032 0.000 3.105 60 N HA 0.305 5.040 4.740 -0.008 0.000 0.256 60 N C -1.093 174.424 175.510 0.010 0.000 1.174 60 N CA 0.002 53.059 53.050 0.011 0.000 1.030 60 N CB 1.363 39.856 38.487 0.010 0.000 1.305 60 N HN 0.203 nan 8.380 nan 0.000 0.509 61 V N 2.371 122.284 119.914 -0.001 0.000 2.686 61 V HA 0.367 4.482 4.120 -0.008 0.000 0.306 61 V C -2.216 173.846 176.094 -0.054 0.000 1.065 61 V CA -1.708 60.594 62.300 0.003 0.000 0.894 61 V CB 2.776 34.618 31.823 0.032 0.000 1.004 61 V HN 0.277 nan 8.190 nan 0.000 0.424 62 P HA 0.194 nan 4.420 nan 0.000 0.265 62 P C -0.850 176.245 177.300 -0.342 0.000 1.193 62 P CA 0.089 63.031 63.100 -0.263 0.000 0.765 62 P CB 0.520 32.067 31.700 -0.255 0.000 0.823 63 V N 4.719 124.353 119.914 -0.465 0.000 2.459 63 V HA 0.365 4.480 4.120 -0.008 0.000 0.295 63 V C -0.614 175.154 176.094 -0.543 0.000 1.029 63 V CA -0.417 61.670 62.300 -0.355 0.000 0.874 63 V CB 0.735 32.437 31.823 -0.202 0.000 0.985 63 V HN 0.405 nan 8.190 nan 0.000 0.438 64 Y N 2.226 122.396 120.300 -0.217 0.000 2.391 64 Y HA 0.724 5.269 4.550 -0.008 0.000 0.341 64 Y C 0.417 176.208 175.900 -0.182 0.000 0.965 64 Y CA -0.730 57.241 58.100 -0.215 0.000 1.067 64 Y CB 1.922 40.209 38.460 -0.288 0.000 1.199 64 Y HN 0.710 nan 8.280 nan 0.000 0.450 65 A N 1.911 124.696 122.820 -0.058 0.000 2.331 65 A HA 0.738 5.053 4.320 -0.008 0.000 0.283 65 A C 0.490 177.881 177.584 -0.321 0.000 1.142 65 A CA 0.443 52.400 52.037 -0.133 0.000 0.812 65 A CB 0.199 19.129 19.000 -0.116 0.000 1.074 65 A HN 0.944 nan 8.150 nan 0.000 0.497 66 G N 1.007 109.640 108.800 -0.278 0.000 3.356 66 G HA2 0.484 4.439 3.960 -0.008 0.000 0.178 66 G HA3 0.484 4.439 3.960 -0.008 0.000 0.178 66 G C -0.081 174.763 174.900 -0.092 0.000 1.175 66 G CA -0.635 44.245 45.100 -0.365 0.000 0.840 66 G HN 0.521 nan 8.290 nan 0.000 0.658 67 M N 2.648 122.293 119.600 0.076 0.000 2.184 67 M HA 0.214 4.689 4.480 -0.008 0.000 0.351 67 M C -1.699 174.633 176.300 0.054 0.000 1.395 67 M CA -2.257 53.112 55.300 0.115 0.000 1.117 67 M CB 1.087 33.740 32.600 0.089 0.000 1.708 67 M HN 0.205 nan 8.290 nan 0.000 0.468 68 P HA 0.055 nan 4.420 nan 0.000 0.255 68 P C -0.395 176.918 177.300 0.021 0.000 1.248 68 P CA 0.579 63.698 63.100 0.032 0.000 0.807 68 P CB 0.717 32.439 31.700 0.036 0.000 1.150 69 Q N -0.131 119.679 119.800 0.017 0.000 2.527 69 Q HA 0.327 4.662 4.340 -0.008 0.000 0.280 69 Q C -2.964 173.028 176.000 -0.013 0.000 0.977 69 Q CA -1.822 53.980 55.803 -0.000 0.000 0.837 69 Q CB 2.451 31.191 28.738 0.003 0.000 1.454 69 Q HN -0.026 nan 8.270 nan 0.000 0.387 70 P HA 0.156 nan 4.420 nan 0.000 0.272 70 P C 0.928 178.207 177.300 -0.035 0.000 1.240 70 P CA -0.204 62.863 63.100 -0.055 0.000 0.791 70 P CB 0.565 32.207 31.700 -0.097 0.000 0.978 71 I N -1.715 118.835 120.570 -0.033 0.000 2.394 71 I HA -0.132 4.033 4.170 -0.008 0.000 0.251 71 I C 1.712 177.819 176.117 -0.016 0.000 1.136 71 I CA 1.762 63.050 61.300 -0.020 0.000 1.425 71 I CB -0.247 37.744 38.000 -0.015 0.000 1.079 71 I HN 0.188 nan 8.210 nan 0.000 0.425 72 M N 0.818 120.406 119.600 -0.020 0.000 2.227 72 M HA 0.207 4.682 4.480 -0.008 0.000 0.226 72 M C 0.828 177.122 176.300 -0.010 0.000 1.423 72 M CA -0.115 55.180 55.300 -0.009 0.000 1.055 72 M CB 0.564 33.166 32.600 0.004 0.000 1.572 72 M HN 0.198 nan 8.290 nan 0.000 0.567 73 R N 1.488 121.979 120.500 -0.014 0.000 2.726 73 R HA 0.226 4.561 4.340 -0.008 0.000 0.272 73 R C -0.437 175.842 176.300 -0.034 0.000 1.097 73 R CA -0.413 55.680 56.100 -0.011 0.000 1.198 73 R CB 0.116 30.413 30.300 -0.006 0.000 1.114 73 R HN 0.162 nan 8.270 nan 0.000 0.550 74 Q N 1.587 121.369 119.800 -0.030 0.000 2.311 74 Q HA -0.035 4.300 4.340 -0.008 0.000 0.272 74 Q C -0.417 175.554 176.000 -0.048 0.000 1.012 74 Q CA 0.311 56.098 55.803 -0.027 0.000 0.891 74 Q CB 1.015 29.747 28.738 -0.009 0.000 1.201 74 Q HN 0.607 nan 8.270 nan 0.000 0.391 75 Q N 2.485 122.265 119.800 -0.033 0.000 2.395 75 Q HA 0.270 4.605 4.340 -0.008 0.000 0.271 75 Q C -0.443 175.545 176.000 -0.020 0.000 1.026 75 Q CA 0.099 55.879 55.803 -0.039 0.000 0.900 75 Q CB 0.417 29.149 28.738 -0.010 0.000 1.266 75 Q HN 0.640 nan 8.270 nan 0.000 0.430 76 I N 0.511 121.060 120.570 -0.036 0.000 2.828 76 I HA 0.700 4.865 4.170 -0.008 0.000 0.302 76 I C -0.657 175.532 176.117 0.121 0.000 1.101 76 I CA -1.303 60.024 61.300 0.045 0.000 1.031 76 I CB 1.828 39.829 38.000 0.003 0.000 1.231 76 I HN 0.426 nan 8.210 nan 0.000 0.427 77 V N 1.480 121.522 119.914 0.213 0.000 3.103 77 V HA 0.990 5.105 4.120 -0.008 0.000 0.318 77 V C 0.409 176.690 176.094 0.311 0.000 1.114 77 V CA -0.351 62.105 62.300 0.260 0.000 1.020 77 V CB 1.168 33.087 31.823 0.160 0.000 1.085 77 V HN 1.142 nan 8.190 nan 0.000 0.446 85 T N -1.945 112.584 114.554 -0.041 0.000 3.081 85 T HA 0.403 4.748 4.350 -0.008 0.000 0.255 85 T C 1.767 176.432 174.700 -0.058 0.000 1.113 85 T CA 1.246 63.321 62.100 -0.043 0.000 1.082 85 T CB 0.680 69.520 68.868 -0.046 0.000 0.939 85 T HN 0.475 nan 8.240 nan 0.000 0.506 86 G N 0.850 109.611 108.800 -0.065 0.000 2.175 86 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.244 86 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.244 86 G C 0.084 174.866 174.900 -0.196 0.000 0.982 86 G CA 0.170 45.230 45.100 -0.066 0.000 0.641 86 G HN 0.879 nan 8.290 nan 0.000 0.527 87 L N 1.532 122.579 121.223 -0.293 0.000 2.806 87 L HA 0.442 4.777 4.340 -0.008 0.000 0.319 87 L C -0.527 176.135 176.870 -0.347 0.000 1.307 87 L CA -0.828 53.666 54.840 -0.577 0.000 0.710 87 L CB 0.319 42.188 42.059 -0.317 0.000 1.093 87 L HN 0.043 nan 8.230 nan 0.000 0.546 88 D N 0.556 120.735 120.400 -0.368 0.000 2.382 88 D HA 0.638 5.273 4.640 -0.008 0.000 0.240 88 D C 1.105 177.262 176.300 -0.239 0.000 1.146 88 D CA 1.173 54.923 54.000 -0.416 0.000 0.897 88 D CB 1.463 41.783 40.800 -0.800 0.000 1.197 88 D HN 0.505 nan 8.370 nan 0.000 0.432 89 G N 1.235 109.958 108.800 -0.129 0.000 2.475 89 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.198 89 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.198 89 G C -2.333 172.501 174.900 -0.109 0.000 2.226 89 G CA -0.439 44.649 45.100 -0.021 0.000 1.626 89 G HN 0.575 nan 8.290 nan 0.000 0.534 90 P HA 0.566 nan 4.420 nan 0.000 0.272 90 P C -0.564 176.390 177.300 -0.576 0.000 1.223 90 P CA -0.026 62.811 63.100 -0.438 0.000 0.784 90 P CB 1.907 33.218 31.700 -0.648 0.000 0.923 91 V N 3.233 122.831 119.914 -0.526 0.000 2.398 91 V HA 0.325 4.440 4.120 -0.008 0.000 0.286 91 V C -0.219 175.596 176.094 -0.465 0.000 1.026 91 V CA -0.227 61.855 62.300 -0.364 0.000 0.868 91 V CB 0.273 31.991 31.823 -0.174 0.000 0.982 91 V HN 0.342 nan 8.190 nan 0.000 0.443 92 F N 2.640 122.572 119.950 -0.030 0.000 2.469 92 F HA 0.511 5.033 4.527 -0.009 0.000 0.332 92 F C 0.823 176.609 175.800 -0.024 0.000 1.103 92 F CA -0.951 57.032 58.000 -0.029 0.000 0.979 92 F CB 1.118 40.095 39.000 -0.038 0.000 1.137 92 F HN 0.418 nan 8.300 nan 0.000 0.463 93 E N 2.215 122.514 120.200 0.166 0.000 2.478 93 E HA 0.039 4.384 4.350 -0.008 0.000 0.262 93 E C -2.193 174.452 176.600 0.076 0.000 1.243 93 E CA -1.052 55.402 56.400 0.089 0.000 1.039 93 E CB -0.265 29.474 29.700 0.065 0.000 0.983 93 E HN 0.264 nan 8.360 nan 0.000 0.479 94 P HA 0.042 nan 4.420 nan 0.000 0.267 94 P C -0.197 177.106 177.300 0.005 0.000 1.205 94 P CA 0.143 63.255 63.100 0.019 0.000 0.765 94 P CB 0.312 32.019 31.700 0.011 0.000 0.828 95 L N 3.048 124.262 121.223 -0.015 0.000 2.559 95 L HA 0.001 4.336 4.340 -0.008 0.000 0.274 95 L C 1.341 178.193 176.870 -0.031 0.000 1.205 95 L CA 0.613 55.430 54.840 -0.039 0.000 0.907 95 L CB 0.210 42.232 42.059 -0.061 0.000 1.153 95 L HN 0.554 nan 8.230 nan 0.000 0.490 96 T N 0.838 115.374 114.554 -0.031 0.000 3.174 96 T HA 0.230 4.575 4.350 -0.008 0.000 0.269 96 T C 0.296 174.974 174.700 -0.037 0.000 1.017 96 T CA -0.634 61.450 62.100 -0.027 0.000 0.899 96 T CB -0.024 68.835 68.868 -0.015 0.000 1.077 96 T HN 0.690 nan 8.240 nan 0.000 0.552 97 R N 0.429 120.898 120.500 -0.052 0.000 2.836 97 R HA 0.714 5.049 4.340 -0.008 0.000 0.269 97 R C -1.257 174.997 176.300 -0.076 0.000 1.010 97 R CA -1.124 54.937 56.100 -0.064 0.000 0.930 97 R CB 1.224 31.481 30.300 -0.071 0.000 1.218 97 R HN 0.367 nan 8.270 nan 0.000 0.473 98 Q N 0.770 120.518 119.800 -0.087 0.000 2.456 98 Q HA 0.695 5.030 4.340 -0.008 0.000 0.283 98 Q C -1.035 174.887 176.000 -0.131 0.000 1.084 98 Q CA -1.260 54.486 55.803 -0.095 0.000 0.801 98 Q CB 2.102 30.794 28.738 -0.075 0.000 1.434 98 Q HN 0.725 nan 8.270 nan 0.000 0.419 99 A N 1.545 124.283 122.820 -0.137 0.000 2.466 99 A HA 0.159 4.473 4.320 -0.008 0.000 0.238 99 A C 0.218 177.675 177.584 -0.211 0.000 1.074 99 A CA -0.257 51.667 52.037 -0.188 0.000 0.774 99 A CB 0.058 18.969 19.000 -0.149 0.000 1.015 99 A HN 0.693 nan 8.150 nan 0.000 0.498 100 E N 0.471 120.464 120.200 -0.345 0.000 2.451 100 E HA 0.063 4.408 4.350 -0.008 0.000 0.256 100 E C 1.412 177.943 176.600 -0.116 0.000 1.294 100 E CA 0.796 57.019 56.400 -0.296 0.000 1.005 100 E CB 0.145 29.492 29.700 -0.588 0.000 0.990 100 E HN 0.719 nan 8.360 nan 0.000 0.505 101 S N -1.223 114.460 115.700 -0.027 0.000 2.492 101 S HA 0.013 4.478 4.470 -0.008 0.000 0.218 101 S C 0.780 175.437 174.600 0.095 0.000 1.016 101 S CA -0.102 58.113 58.200 0.026 0.000 0.916 101 S CB -0.050 63.166 63.200 0.025 0.000 0.791 101 S HN 0.333 nan 8.310 nan 0.000 0.513 102 T N 3.107 117.760 114.554 0.165 0.000 2.888 102 T HA 0.122 4.467 4.350 -0.008 0.000 0.301 102 T C -0.105 174.760 174.700 0.275 0.000 1.001 102 T CA 0.093 62.335 62.100 0.237 0.000 1.147 102 T CB 0.035 69.089 68.868 0.309 0.000 0.931 102 T HN 0.497 nan 8.240 nan 0.000 0.541 103 H N 1.969 121.119 119.070 0.133 0.000 2.815 103 H HA 0.355 4.905 4.556 -0.009 0.000 0.350 103 H C 1.401 176.800 175.328 0.117 0.000 1.080 103 H CA 0.295 56.409 56.048 0.110 0.000 1.433 103 H CB 0.499 30.300 29.762 0.065 0.000 1.432 103 H HN 0.726 nan 8.280 nan 0.000 0.592 104 A N 4.101 126.877 122.820 -0.074 0.000 1.948 104 A HA -0.210 4.105 4.320 -0.008 0.000 0.220 104 A C 2.334 180.024 177.584 0.176 0.000 1.177 104 A CA 2.009 54.069 52.037 0.038 0.000 0.636 104 A CB -0.837 18.139 19.000 -0.039 0.000 0.815 104 A HN 0.576 nan 8.150 nan 0.000 0.449 105 V N -0.167 119.971 119.914 0.374 0.000 2.358 105 V HA -0.236 3.879 4.120 -0.008 0.000 0.246 105 V C 2.513 178.674 176.094 0.113 0.000 1.047 105 V CA 2.349 64.781 62.300 0.219 0.000 1.035 105 V CB -0.604 31.322 31.823 0.171 0.000 0.658 105 V HN 0.704 nan 8.190 nan 0.000 0.452 106 K N -0.614 119.872 120.400 0.144 0.000 2.025 106 K HA -0.235 4.080 4.320 -0.008 0.000 0.207 106 K C 2.286 178.901 176.600 0.026 0.000 1.049 106 K CA 1.769 58.096 56.287 0.068 0.000 0.933 106 K CB -0.413 32.141 32.500 0.089 0.000 0.714 106 K HN 0.472 nan 8.250 nan 0.000 0.438 107 Y N 1.547 121.780 120.300 -0.111 0.000 2.102 107 Y HA -0.275 4.269 4.550 -0.009 0.000 0.280 107 Y C 1.714 177.486 175.900 -0.214 0.000 1.178 107 Y CA 1.963 59.894 58.100 -0.283 0.000 1.146 107 Y CB -0.256 37.758 38.460 -0.744 0.000 0.968 107 Y HN 0.060 nan 8.280 nan 0.000 0.504 108 I N -0.347 120.075 120.570 -0.247 0.000 2.252 108 I HA -0.320 3.845 4.170 -0.008 0.000 0.245 108 I C 2.382 178.350 176.117 -0.249 0.000 1.102 108 I CA 1.480 62.610 61.300 -0.283 0.000 1.385 108 I CB -0.350 37.609 38.000 -0.068 0.000 1.064 108 I HN 0.257 nan 8.210 nan 0.000 0.414 109 I N 0.513 120.993 120.570 -0.150 0.000 2.142 109 I HA -0.302 3.863 4.170 -0.008 0.000 0.240 109 I C 2.104 178.141 176.117 -0.134 0.000 1.078 109 I CA 1.460 62.693 61.300 -0.111 0.000 1.343 109 I CB -0.527 37.436 38.000 -0.062 0.000 1.046 109 I HN 0.229 nan 8.210 nan 0.000 0.405 110 D N 0.492 120.805 120.400 -0.146 0.000 2.117 110 D HA -0.137 4.498 4.640 -0.008 0.000 0.197 110 D C 2.213 178.409 176.300 -0.174 0.000 0.987 110 D CA 1.627 55.551 54.000 -0.127 0.000 0.829 110 D CB -0.465 40.283 40.800 -0.087 0.000 0.961 110 D HN 0.279 nan 8.370 nan 0.000 0.460 111 T N 1.153 115.517 114.554 -0.317 0.000 2.746 111 T HA -0.070 4.275 4.350 -0.008 0.000 0.267 111 T C 2.242 176.814 174.700 -0.214 0.000 1.039 111 T CA 0.585 62.485 62.100 -0.334 0.000 1.142 111 T CB -0.217 68.258 68.868 -0.655 0.000 0.866 111 T HN 0.116 nan 8.240 nan 0.000 0.444 112 L N 0.096 121.198 121.223 -0.201 0.000 2.044 112 L HA -0.045 4.290 4.340 -0.008 0.000 0.205 112 L C 2.765 179.582 176.870 -0.089 0.000 1.075 112 L CA 0.819 55.584 54.840 -0.126 0.000 0.747 112 L CB -0.494 41.498 42.059 -0.112 0.000 0.903 112 L HN 0.212 nan 8.230 nan 0.000 0.435 113 M N -0.262 119.287 119.600 -0.085 0.000 2.108 113 M HA -0.192 4.283 4.480 -0.008 0.000 0.261 113 M C 2.447 178.717 176.300 -0.051 0.000 1.066 113 M CA 2.022 57.286 55.300 -0.060 0.000 1.107 113 M CB -1.401 31.166 32.600 -0.055 0.000 1.356 113 M HN 0.293 nan 8.290 nan 0.000 0.406 114 A N 0.109 122.893 122.820 -0.060 0.000 2.119 114 A HA 0.019 4.334 4.320 -0.008 0.000 0.217 114 A C 1.562 179.122 177.584 -0.039 0.000 1.153 114 A CA 0.890 52.900 52.037 -0.045 0.000 0.692 114 A CB -0.586 18.387 19.000 -0.046 0.000 0.799 114 A HN 0.562 nan 8.150 nan 0.000 0.458 115 S N -0.747 114.924 115.700 -0.048 0.000 2.634 115 S HA 0.230 4.695 4.470 -0.008 0.000 0.261 115 S C 0.157 174.742 174.600 -0.026 0.000 1.271 115 S CA 0.282 58.459 58.200 -0.038 0.000 0.985 115 S CB 0.806 63.978 63.200 -0.047 0.000 0.968 115 S HN 0.221 nan 8.310 nan 0.000 0.568 116 D N -0.557 119.832 120.400 -0.019 0.000 2.358 116 D HA 0.369 5.004 4.640 -0.008 0.000 0.224 116 D C 1.162 177.454 176.300 -0.013 0.000 1.123 116 D CA 0.883 54.875 54.000 -0.014 0.000 0.833 116 D CB -0.432 40.363 40.800 -0.008 0.000 0.946 116 D HN 0.964 nan 8.370 nan 0.000 0.505 117 G N 1.660 110.448 108.800 -0.019 0.000 2.143 117 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.248 117 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.248 117 G C 0.690 175.583 174.900 -0.012 0.000 0.991 117 G CA 0.542 45.631 45.100 -0.018 0.000 0.689 117 G HN 0.477 nan 8.290 nan 0.000 0.522 118 D N -0.456 119.939 120.400 -0.009 0.000 2.369 118 D HA 0.192 4.827 4.640 -0.008 0.000 0.211 118 D C 1.014 177.316 176.300 0.004 0.000 1.077 118 D CA -0.261 53.739 54.000 -0.000 0.000 0.842 118 D CB 0.100 40.902 40.800 0.003 0.000 0.947 118 D HN 0.493 nan 8.370 nan 0.000 0.509 119 I N 1.025 121.592 120.570 -0.005 0.000 2.365 119 I HA 0.179 4.344 4.170 -0.008 0.000 0.291 119 I C 0.022 176.140 176.117 0.002 0.000 1.004 119 I CA -0.344 60.956 61.300 -0.001 0.000 1.311 119 I CB 1.636 39.624 38.000 -0.020 0.000 1.401 119 I HN -0.279 nan 8.210 nan 0.000 0.491 120 T N 7.072 121.637 114.554 0.018 0.000 2.837 120 T HA 0.499 4.844 4.350 -0.008 0.000 0.285 120 T C -0.034 174.678 174.700 0.021 0.000 0.984 120 T CA -0.507 61.606 62.100 0.022 0.000 1.049 120 T CB 0.901 69.795 68.868 0.044 0.000 0.947 120 T HN 0.275 nan 8.240 nan 0.000 0.472 121 L N 3.090 124.318 121.223 0.007 0.000 2.312 121 L HA 0.541 4.876 4.340 -0.008 0.000 0.281 121 L C -0.362 176.519 176.870 0.018 0.000 1.070 121 L CA -0.859 53.987 54.840 0.011 0.000 0.805 121 L CB 1.288 43.341 42.059 -0.010 0.000 1.174 121 L HN 0.349 nan 8.230 nan 0.000 0.434 122 V N 4.003 123.939 119.914 0.036 0.000 2.315 122 V HA 0.264 4.379 4.120 -0.008 0.000 0.265 122 V C -2.360 173.761 176.094 0.044 0.000 1.019 122 V CA -1.409 60.917 62.300 0.044 0.000 0.824 122 V CB 1.020 32.884 31.823 0.068 0.000 1.072 122 V HN 0.590 nan 8.190 nan 0.000 0.448 123 P HA 0.325 nan 4.420 nan 0.000 0.292 123 P C 0.258 177.583 177.300 0.042 0.000 1.287 123 P CA -0.180 62.938 63.100 0.031 0.000 0.800 123 P CB 1.674 33.381 31.700 0.011 0.000 0.945 124 V N 0.349 120.298 119.914 0.058 0.000 3.261 124 V HA 0.650 4.765 4.120 -0.008 0.000 0.330 124 V C 0.200 176.347 176.094 0.089 0.000 1.461 124 V CA 0.207 62.551 62.300 0.075 0.000 1.127 124 V CB 0.399 32.275 31.823 0.089 0.000 1.044 124 V HN 0.539 nan 8.190 nan 0.000 0.499 125 G N 0.206 109.052 108.800 0.076 0.000 3.176 125 G HA2 0.745 4.700 3.960 -0.008 0.000 0.272 125 G HA3 0.745 4.700 3.960 -0.008 0.000 0.272 125 G C -3.301 171.623 174.900 0.039 0.000 1.349 125 G CA -1.939 43.216 45.100 0.093 0.000 0.953 125 G HN 0.179 nan 8.290 nan 0.000 0.559 126 P HA 0.161 nan 4.420 nan 0.000 0.269 126 P C 0.309 177.588 177.300 -0.034 0.000 1.217 126 P CA -0.028 63.022 63.100 -0.083 0.000 0.783 126 P CB 0.602 32.209 31.700 -0.155 0.000 0.898 127 L N 0.715 121.916 121.223 -0.037 0.000 2.688 127 L HA 0.033 4.368 4.340 -0.008 0.000 0.234 127 L C 1.675 178.538 176.870 -0.012 0.000 1.192 127 L CA 0.324 55.157 54.840 -0.011 0.000 0.984 127 L CB -0.737 41.326 42.059 0.006 0.000 1.232 127 L HN 0.321 nan 8.230 nan 0.000 0.465 128 S N 0.171 115.860 115.700 -0.018 0.000 2.359 128 S HA -0.179 4.286 4.470 -0.008 0.000 0.224 128 S C 1.728 176.339 174.600 0.018 0.000 1.035 128 S CA 1.508 59.704 58.200 -0.006 0.000 1.018 128 S CB -0.252 62.944 63.200 -0.008 0.000 0.876 128 S HN 0.543 nan 8.310 nan 0.000 0.448 129 N N 1.498 120.216 118.700 0.030 0.000 2.166 129 N HA -0.007 4.728 4.740 -0.008 0.000 0.186 129 N C 1.608 177.137 175.510 0.032 0.000 1.019 129 N CA 0.991 54.072 53.050 0.051 0.000 0.856 129 N CB -0.419 38.100 38.487 0.054 0.000 0.993 129 N HN 0.327 nan 8.380 nan 0.000 0.426 130 I N 0.864 121.443 120.570 0.015 0.000 2.233 130 I HA -0.079 4.086 4.170 -0.008 0.000 0.243 130 I C 2.294 178.407 176.117 -0.006 0.000 1.093 130 I CA 0.665 61.964 61.300 -0.001 0.000 1.380 130 I CB -1.564 36.428 38.000 -0.013 0.000 1.067 130 I HN -0.016 nan 8.210 nan 0.000 0.413 131 A N 0.964 123.782 122.820 -0.003 0.000 1.930 131 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 131 A C 2.542 180.125 177.584 -0.003 0.000 1.175 131 A CA 1.563 53.598 52.037 -0.004 0.000 0.627 131 A CB -0.889 18.110 19.000 -0.001 0.000 0.815 131 A HN 0.239 nan 8.150 nan 0.000 0.443 132 V N -0.032 119.884 119.914 0.003 0.000 2.295 132 V HA -0.252 3.863 4.120 -0.008 0.000 0.246 132 V C 3.057 179.149 176.094 -0.004 0.000 1.049 132 V CA 1.950 64.250 62.300 0.001 0.000 1.024 132 V CB -1.372 30.457 31.823 0.010 0.000 0.648 132 V HN 0.603 nan 8.190 nan 0.000 0.447 133 A N -0.487 122.334 122.820 0.002 0.000 1.883 133 A HA -0.256 4.059 4.320 -0.008 0.000 0.217 133 A C 2.275 179.849 177.584 -0.018 0.000 1.186 133 A CA 2.345 54.377 52.037 -0.009 0.000 0.624 133 A CB -0.531 18.463 19.000 -0.009 0.000 0.822 133 A HN 0.485 nan 8.150 nan 0.000 0.444 134 M N -1.385 118.204 119.600 -0.017 0.000 2.108 134 M HA -0.153 4.322 4.480 -0.008 0.000 0.261 134 M C 2.271 178.561 176.300 -0.017 0.000 1.066 134 M CA 1.329 56.617 55.300 -0.020 0.000 1.107 134 M CB -0.268 32.320 32.600 -0.020 0.000 1.356 134 M HN 0.230 nan 8.290 nan 0.000 0.406 135 R N -0.469 120.023 120.500 -0.013 0.000 2.161 135 R HA 0.075 4.410 4.340 -0.008 0.000 0.213 135 R C 1.892 178.183 176.300 -0.014 0.000 1.055 135 R CA 0.842 56.936 56.100 -0.011 0.000 0.996 135 R CB -0.636 29.659 30.300 -0.008 0.000 0.901 135 R HN 0.473 nan 8.270 nan 0.000 0.456 136 M N 0.075 119.665 119.600 -0.017 0.000 2.200 136 M HA -0.109 4.366 4.480 -0.008 0.000 0.265 136 M C 0.098 176.386 176.300 -0.021 0.000 1.066 136 M CA 1.438 56.726 55.300 -0.021 0.000 1.127 136 M CB 0.404 32.989 32.600 -0.026 0.000 1.379 136 M HN -0.176 nan 8.290 nan 0.000 0.420 137 Q N 0.048 119.835 119.800 -0.022 0.000 2.891 137 Q HA 0.312 4.647 4.340 -0.008 0.000 0.242 137 Q C -2.388 173.598 176.000 -0.024 0.000 0.959 137 Q CA -1.958 53.831 55.803 -0.024 0.000 0.707 137 Q CB 1.112 29.833 28.738 -0.029 0.000 1.283 137 Q HN 0.045 nan 8.270 nan 0.000 0.480 138 P HA -0.089 nan 4.420 nan 0.000 0.223 138 P C 0.497 177.785 177.300 -0.020 0.000 1.144 138 P CA 1.276 64.365 63.100 -0.018 0.000 0.783 138 P CB 0.333 32.025 31.700 -0.013 0.000 0.771 139 A N -0.068 122.739 122.820 -0.022 0.000 2.168 139 A HA -0.095 4.220 4.320 -0.008 0.000 0.215 139 A C 1.938 179.506 177.584 -0.028 0.000 1.152 139 A CA 0.699 52.722 52.037 -0.022 0.000 0.716 139 A CB -1.426 17.561 19.000 -0.021 0.000 0.794 139 A HN 0.364 nan 8.150 nan 0.000 0.465 140 I N -3.188 117.362 120.570 -0.033 0.000 2.614 140 I HA -0.150 4.015 4.170 -0.008 0.000 0.258 140 I C 1.894 177.989 176.117 -0.037 0.000 1.189 140 I CA 0.838 62.114 61.300 -0.041 0.000 1.462 140 I CB -0.403 37.567 38.000 -0.050 0.000 1.092 140 I HN 0.178 nan 8.210 nan 0.000 0.442 141 L N 1.622 122.827 121.223 -0.031 0.000 1.971 141 L HA -0.110 4.225 4.340 -0.008 0.000 0.215 141 L C 0.157 177.011 176.870 -0.027 0.000 1.072 141 L CA 1.877 56.700 54.840 -0.030 0.000 0.758 141 L CB -2.416 39.628 42.059 -0.024 0.000 0.889 141 L HN 0.304 nan 8.230 nan 0.000 0.433 142 P HA -0.131 nan 4.420 nan 0.000 0.226 142 P C 1.082 178.369 177.300 -0.022 0.000 1.153 142 P CA 1.101 64.189 63.100 -0.020 0.000 0.777 142 P CB -0.087 31.604 31.700 -0.016 0.000 0.794 143 K N -0.171 120.213 120.400 -0.027 0.000 2.288 143 K HA 0.057 4.372 4.320 -0.008 0.000 0.201 143 K C 1.056 177.638 176.600 -0.031 0.000 1.048 143 K CA 0.349 56.618 56.287 -0.030 0.000 0.956 143 K CB -0.228 32.249 32.500 -0.039 0.000 0.746 143 K HN 0.325 nan 8.250 nan 0.000 0.461 144 I N 1.874 122.425 120.570 -0.032 0.000 2.337 144 I HA 0.081 4.246 4.170 -0.008 0.000 0.291 144 I C 1.781 177.885 176.117 -0.022 0.000 1.046 144 I CA -0.156 61.125 61.300 -0.031 0.000 1.324 144 I CB 1.070 39.047 38.000 -0.038 0.000 1.409 144 I HN -0.004 nan 8.210 nan 0.000 0.494 145 R N 5.081 125.572 120.500 -0.014 0.000 2.073 145 R HA 0.014 4.349 4.340 -0.008 0.000 0.234 145 R C 0.419 176.717 176.300 -0.003 0.000 1.134 145 R CA 1.452 57.549 56.100 -0.005 0.000 0.952 145 R CB 0.337 30.640 30.300 0.004 0.000 0.850 145 R HN 0.765 nan 8.270 nan 0.000 0.433 146 E N -1.065 119.132 120.200 -0.005 0.000 2.401 146 E HA 0.288 4.633 4.350 -0.008 0.000 0.280 146 E C -1.679 174.908 176.600 -0.022 0.000 1.039 146 E CA -0.669 55.726 56.400 -0.009 0.000 0.814 146 E CB 1.440 31.153 29.700 0.023 0.000 1.275 146 E HN 0.139 nan 8.360 nan 0.000 0.448 147 I N 2.599 123.137 120.570 -0.052 0.000 2.389 147 I HA 0.323 4.488 4.170 -0.008 0.000 0.288 147 I C -0.723 175.348 176.117 -0.077 0.000 0.999 147 I CA -0.928 60.331 61.300 -0.069 0.000 1.129 147 I CB 1.741 39.671 38.000 -0.116 0.000 1.288 147 I HN 0.170 nan 8.210 nan 0.000 0.444 148 V N 7.347 127.236 119.914 -0.041 0.000 2.294 148 V HA 0.362 4.477 4.120 -0.008 0.000 0.272 148 V C -0.171 175.899 176.094 -0.040 0.000 1.027 148 V CA -0.597 61.669 62.300 -0.057 0.000 0.823 148 V CB 0.933 32.760 31.823 0.006 0.000 1.030 148 V HN 0.512 nan 8.190 nan 0.000 0.457 149 L N 2.636 123.822 121.223 -0.060 0.000 2.334 149 L HA 0.772 5.107 4.340 -0.008 0.000 0.276 149 L C -0.383 176.491 176.870 0.007 0.000 1.014 149 L CA -0.591 54.238 54.840 -0.020 0.000 0.815 149 L CB 1.622 43.661 42.059 -0.032 0.000 1.268 149 L HN 0.487 nan 8.230 nan 0.000 0.428 150 M N 3.262 122.884 119.600 0.036 0.000 2.105 150 M HA 0.713 5.188 4.480 -0.008 0.000 0.350 150 M C -0.173 176.159 176.300 0.054 0.000 1.308 150 M CA 0.241 55.572 55.300 0.051 0.000 1.108 150 M CB -0.250 32.397 32.600 0.078 0.000 1.622 150 M HN 1.058 nan 8.290 nan 0.000 0.468 151 G N 2.392 111.223 108.800 0.052 0.000 2.355 151 G HA2 0.510 4.465 3.960 -0.008 0.000 0.296 151 G HA3 0.510 4.465 3.960 -0.008 0.000 0.296 151 G C -0.575 174.347 174.900 0.037 0.000 1.507 151 G CA 0.250 45.378 45.100 0.048 0.000 0.823 151 G HN 1.166 nan 8.290 nan 0.000 0.569 152 G N -0.916 107.878 108.800 -0.009 0.000 2.804 152 G HA2 0.495 4.450 3.960 -0.008 0.000 0.230 152 G HA3 0.495 4.450 3.960 -0.008 0.000 0.230 152 G C 0.144 175.012 174.900 -0.054 0.000 1.386 152 G CA 0.881 45.950 45.100 -0.051 0.000 0.875 152 G HN 2.762 nan 8.290 nan 0.000 0.557 153 A N -1.712 121.067 122.820 -0.068 0.000 2.547 153 A HA 0.719 5.034 4.320 -0.008 0.000 0.300 153 A C -0.119 177.422 177.584 -0.071 0.000 1.061 153 A CA 0.539 52.510 52.037 -0.110 0.000 0.808 153 A CB 0.308 19.223 19.000 -0.142 0.000 1.304 153 A HN 2.270 nan 8.150 nan 0.000 0.393 154 Y N 1.273 121.546 120.300 -0.045 0.000 2.475 154 Y HA 0.436 4.979 4.550 -0.011 0.000 0.289 154 Y C 1.196 177.075 175.900 -0.035 0.000 1.121 154 Y CA 0.787 58.861 58.100 -0.044 0.000 1.257 154 Y CB -0.386 38.055 38.460 -0.032 0.000 1.026 154 Y HN 0.669 nan 8.280 nan 0.000 0.555 155 G N 0.463 109.104 108.800 -0.265 0.000 3.411 155 G HA2 0.257 4.212 3.960 -0.008 0.000 0.186 155 G HA3 0.257 4.212 3.960 -0.008 0.000 0.186 155 G C -0.551 174.282 174.900 -0.112 0.000 1.766 155 G CA -0.196 44.811 45.100 -0.155 0.000 0.971 155 G HN 0.172 nan 8.290 nan 0.000 0.590 156 T N 0.605 115.087 114.554 -0.121 0.000 2.856 156 T HA 0.528 4.873 4.350 -0.008 0.000 0.292 156 T C 0.746 175.375 174.700 -0.118 0.000 0.980 156 T CA 0.187 62.230 62.100 -0.095 0.000 1.091 156 T CB 1.249 70.072 68.868 -0.076 0.000 0.936 156 T HN 0.586 nan 8.240 nan 0.000 0.503 157 G N 1.789 110.526 108.800 -0.105 0.000 2.510 157 G HA2 0.324 4.279 3.960 -0.008 0.000 0.280 157 G HA3 0.324 4.279 3.960 -0.008 0.000 0.280 157 G C 0.695 175.503 174.900 -0.153 0.000 1.386 157 G CA -0.561 44.469 45.100 -0.118 0.000 1.047 157 G HN 0.710 nan 8.290 nan 0.000 0.527 158 N N -2.109 116.493 118.700 -0.163 0.000 2.742 158 N HA 0.079 4.814 4.740 -0.008 0.000 0.233 158 N C 1.566 177.095 175.510 0.032 0.000 1.033 158 N CA 0.134 52.994 53.050 -0.317 0.000 0.993 158 N CB -0.322 37.664 38.487 -0.836 0.000 1.544 158 N HN 0.332 nan 8.380 nan 0.000 0.459 159 F N 2.019 121.952 119.950 -0.028 0.000 2.171 159 F HA 0.031 4.551 4.527 -0.012 0.000 0.300 159 F C 0.911 176.597 175.800 -0.190 0.000 1.090 159 F CA 1.565 59.573 58.000 0.013 0.000 1.293 159 F CB -0.015 39.023 39.000 0.063 0.000 1.013 159 F HN 0.308 nan 8.300 nan 0.000 0.486 160 T N -4.766 109.691 114.554 -0.162 0.000 2.865 160 T HA 0.357 4.702 4.350 -0.008 0.000 0.294 160 T C -2.120 172.505 174.700 -0.125 0.000 1.119 160 T CA -1.857 60.115 62.100 -0.213 0.000 1.007 160 T CB 1.510 70.159 68.868 -0.364 0.000 1.225 160 T HN -0.372 nan 8.240 nan 0.000 0.515 161 P HA 0.009 nan 4.420 nan 0.000 0.221 161 P C 1.288 178.551 177.300 -0.063 0.000 1.145 161 P CA 0.887 63.951 63.100 -0.059 0.000 0.795 161 P CB 0.071 31.748 31.700 -0.039 0.000 0.775 162 S N -1.935 113.722 115.700 -0.071 0.000 2.483 162 S HA 0.345 4.810 4.470 -0.008 0.000 0.221 162 S C 0.866 175.425 174.600 -0.068 0.000 1.030 162 S CA 0.116 58.285 58.200 -0.052 0.000 0.925 162 S CB 0.124 63.313 63.200 -0.017 0.000 0.795 162 S HN 0.100 nan 8.310 nan 0.000 0.511 163 A N 1.363 124.119 122.820 -0.106 0.000 2.393 163 A HA 0.626 4.941 4.320 -0.008 0.000 0.306 163 A C -0.494 177.045 177.584 -0.075 0.000 1.050 163 A CA -0.575 51.406 52.037 -0.092 0.000 0.724 163 A CB 1.165 20.123 19.000 -0.070 0.000 1.248 163 A HN 0.122 nan 8.150 nan 0.000 0.424 164 E N 1.996 122.170 120.200 -0.043 0.000 2.343 164 E HA 0.167 4.512 4.350 -0.008 0.000 0.269 164 E C 0.323 176.962 176.600 0.065 0.000 1.047 164 E CA -0.472 55.923 56.400 -0.009 0.000 0.874 164 E CB 0.660 30.333 29.700 -0.045 0.000 1.033 164 E HN 0.599 nan 8.360 nan 0.000 0.409 165 F N 5.574 125.517 119.950 -0.011 0.000 2.065 165 F HA -0.311 4.214 4.527 -0.005 0.000 0.298 165 F C 1.490 177.251 175.800 -0.066 0.000 1.112 165 F CA 2.172 60.148 58.000 -0.040 0.000 1.212 165 F CB -0.162 38.825 39.000 -0.022 0.000 0.975 165 F HN 0.493 nan 8.300 nan 0.000 0.476 166 N N 0.778 119.414 118.700 -0.106 0.000 2.149 166 N HA -0.192 4.543 4.740 -0.008 0.000 0.188 166 N C 1.883 177.249 175.510 -0.240 0.000 1.019 166 N CA 1.832 54.765 53.050 -0.195 0.000 0.857 166 N CB -0.394 38.097 38.487 0.008 0.000 0.997 166 N HN 0.317 nan 8.380 nan 0.000 0.426 167 I N -0.322 120.155 120.570 -0.156 0.000 2.277 167 I HA -0.117 4.048 4.170 -0.008 0.000 0.243 167 I C 2.011 177.997 176.117 -0.218 0.000 1.094 167 I CA 0.508 61.716 61.300 -0.153 0.000 1.393 167 I CB -1.324 36.604 38.000 -0.120 0.000 1.078 167 I HN -0.022 nan 8.210 nan 0.000 0.417 168 F N 2.488 122.216 119.950 -0.370 0.000 2.154 168 F HA -0.194 4.323 4.527 -0.017 0.000 0.301 168 F C 2.448 177.947 175.800 -0.501 0.000 1.087 168 F CA 1.411 59.161 58.000 -0.415 0.000 1.274 168 F CB -0.278 38.550 39.000 -0.286 0.000 1.009 168 F HN 0.051 nan 8.300 nan 0.000 0.485 169 A N -1.436 120.996 122.820 -0.646 0.000 2.067 169 A HA -0.081 4.234 4.320 -0.008 0.000 0.219 169 A C 0.501 177.809 177.584 -0.460 0.000 1.158 169 A CA 1.598 53.221 52.037 -0.689 0.000 0.661 169 A CB -0.363 18.084 19.000 -0.922 0.000 0.801 169 A HN 0.384 nan 8.150 nan 0.000 0.452 170 D N -2.673 117.495 120.400 -0.386 0.000 2.752 170 D HA 0.243 4.878 4.640 -0.008 0.000 0.242 170 D C -2.528 173.626 176.300 -0.243 0.000 1.295 170 D CA -1.164 52.674 54.000 -0.269 0.000 0.846 170 D CB 0.817 41.510 40.800 -0.178 0.000 1.454 170 D HN -0.069 nan 8.370 nan 0.000 0.535 171 P HA -0.077 nan 4.420 nan 0.000 0.217 171 P C 0.930 178.150 177.300 -0.134 0.000 1.150 171 P CA 1.048 63.971 63.100 -0.296 0.000 0.832 171 P CB 0.662 32.032 31.700 -0.551 0.000 0.787 172 E N -0.264 119.885 120.200 -0.086 0.000 2.047 172 E HA -0.092 4.253 4.350 -0.008 0.000 0.191 172 E C 2.167 178.758 176.600 -0.015 0.000 0.987 172 E CA 1.370 57.758 56.400 -0.021 0.000 0.799 172 E CB -1.254 28.448 29.700 0.002 0.000 0.752 172 E HN 0.088 nan 8.360 nan 0.000 0.449 173 A N 1.182 123.983 122.820 -0.033 0.000 1.908 173 A HA -0.190 4.125 4.320 -0.008 0.000 0.218 173 A C 2.384 179.978 177.584 0.016 0.000 1.181 173 A CA 2.097 54.124 52.037 -0.015 0.000 0.627 173 A CB -0.970 18.010 19.000 -0.033 0.000 0.818 173 A HN 0.291 nan 8.150 nan 0.000 0.445 174 A N -0.077 122.751 122.820 0.014 0.000 1.933 174 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 174 A C 2.163 179.859 177.584 0.186 0.000 1.175 174 A CA 2.175 54.278 52.037 0.110 0.000 0.628 174 A CB -0.434 18.581 19.000 0.026 0.000 0.814 174 A HN 0.544 nan 8.150 nan 0.000 0.444 175 R N -0.131 120.413 120.500 0.074 0.000 2.120 175 R HA -0.049 4.286 4.340 -0.008 0.000 0.234 175 R C 1.637 177.998 176.300 0.101 0.000 1.123 175 R CA 2.030 58.178 56.100 0.079 0.000 0.975 175 R CB -1.024 29.294 30.300 0.031 0.000 0.866 175 R HN 0.232 nan 8.270 nan 0.000 0.446 176 V N -0.138 119.817 119.914 0.069 0.000 2.307 176 V HA -0.191 3.924 4.120 -0.008 0.000 0.245 176 V C 2.299 178.417 176.094 0.040 0.000 1.045 176 V CA 1.717 64.044 62.300 0.045 0.000 1.024 176 V CB -0.311 31.524 31.823 0.021 0.000 0.651 176 V HN 0.218 nan 8.190 nan 0.000 0.449 177 V N -0.784 119.155 119.914 0.043 0.000 2.332 177 V HA -0.264 3.851 4.120 -0.008 0.000 0.248 177 V C 2.135 178.157 176.094 -0.119 0.000 1.055 177 V CA 2.165 64.434 62.300 -0.052 0.000 1.038 177 V CB -0.800 30.968 31.823 -0.092 0.000 0.651 177 V HN 0.479 nan 8.190 nan 0.000 0.450 178 F N 0.890 120.819 119.950 -0.036 0.000 2.661 178 F HA -0.047 4.479 4.527 -0.003 0.000 0.298 178 F C 2.269 178.055 175.800 -0.023 0.000 1.137 178 F CA 1.338 59.312 58.000 -0.042 0.000 1.454 178 F CB -0.339 38.619 39.000 -0.068 0.000 1.103 178 F HN 0.291 nan 8.300 nan 0.000 0.577 179 T N -4.222 110.406 114.554 0.122 0.000 3.092 179 T HA 0.039 4.384 4.350 -0.008 0.000 0.258 179 T C 1.800 176.524 174.700 0.040 0.000 1.031 179 T CA 0.462 62.614 62.100 0.086 0.000 0.925 179 T CB -0.354 68.563 68.868 0.082 0.000 1.036 179 T HN 0.172 nan 8.240 nan 0.000 0.544 180 S N 1.139 116.842 115.700 0.005 0.000 2.453 180 S HA 0.266 4.731 4.470 -0.008 0.000 0.231 180 S C 2.240 176.831 174.600 -0.015 0.000 1.005 180 S CA 0.741 58.931 58.200 -0.015 0.000 0.949 180 S CB -1.008 62.165 63.200 -0.045 0.000 0.774 180 S HN 1.263 nan 8.310 nan 0.000 0.510 181 G N 0.264 109.057 108.800 -0.011 0.000 2.184 181 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.264 181 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.264 181 G C 0.138 175.024 174.900 -0.023 0.000 0.975 181 G CA 0.220 45.317 45.100 -0.005 0.000 0.642 181 G HN 0.714 nan 8.290 nan 0.000 0.536 182 V N 2.070 121.957 119.914 -0.046 0.000 2.686 182 V HA 0.378 4.493 4.120 -0.008 0.000 0.295 182 V C -1.315 174.740 176.094 -0.065 0.000 1.055 182 V CA -1.101 61.167 62.300 -0.054 0.000 1.050 182 V CB 1.186 32.968 31.823 -0.068 0.000 0.984 182 V HN 0.139 nan 8.190 nan 0.000 0.482 183 P HA 0.184 nan 4.420 nan 0.000 0.263 183 P C -0.884 176.369 177.300 -0.078 0.000 1.195 183 P CA 0.340 63.414 63.100 -0.044 0.000 0.762 183 P CB 0.218 31.907 31.700 -0.018 0.000 0.799 184 L N 3.456 124.619 121.223 -0.100 0.000 2.346 184 L HA 0.568 4.903 4.340 -0.008 0.000 0.276 184 L C -0.382 176.410 176.870 -0.129 0.000 1.006 184 L CA -1.098 53.645 54.840 -0.163 0.000 0.817 184 L CB 2.145 44.033 42.059 -0.284 0.000 1.272 184 L HN 0.042 nan 8.230 nan 0.000 0.421 185 V N 3.534 123.354 119.914 -0.157 0.000 2.540 185 V HA 0.463 4.578 4.120 -0.008 0.000 0.302 185 V C -0.237 175.753 176.094 -0.173 0.000 1.035 185 V CA -0.443 61.734 62.300 -0.205 0.000 0.873 185 V CB 1.952 33.547 31.823 -0.382 0.000 0.992 185 V HN 0.786 nan 8.190 nan 0.000 0.428 186 M N 6.036 125.572 119.600 -0.107 0.000 2.125 186 M HA 0.539 5.014 4.480 -0.008 0.000 0.321 186 M C -1.148 175.134 176.300 -0.030 0.000 0.983 186 M CA -0.503 54.790 55.300 -0.011 0.000 0.934 186 M CB 1.277 33.956 32.600 0.130 0.000 1.542 186 M HN 0.502 nan 8.290 nan 0.000 0.424 187 M N 4.609 124.190 119.600 -0.032 0.000 2.365 187 M HA 0.321 4.796 4.480 -0.008 0.000 0.350 187 M C 0.404 176.717 176.300 0.022 0.000 1.274 187 M CA -0.134 55.155 55.300 -0.018 0.000 1.252 187 M CB -0.152 32.432 32.600 -0.026 0.000 1.297 187 M HN 0.823 nan 8.290 nan 0.000 0.438 188 G N 1.979 110.796 108.800 0.029 0.000 2.588 188 G HA2 0.478 4.433 3.960 -0.008 0.000 0.281 188 G HA3 0.478 4.433 3.960 -0.008 0.000 0.281 188 G C 0.968 175.865 174.900 -0.006 0.000 1.236 188 G CA -0.716 44.391 45.100 0.011 0.000 0.969 188 G HN 0.740 nan 8.290 nan 0.000 0.504 189 L N -0.142 121.055 121.223 -0.043 0.000 2.187 189 L HA -0.101 4.234 4.340 -0.008 0.000 0.213 189 L C 2.338 179.158 176.870 -0.082 0.000 1.100 189 L CA 1.175 55.993 54.840 -0.036 0.000 0.765 189 L CB -0.343 41.660 42.059 -0.094 0.000 0.904 189 L HN 0.541 nan 8.230 nan 0.000 0.437 190 D N 0.250 120.538 120.400 -0.186 0.000 2.149 190 D HA -0.222 4.413 4.640 -0.008 0.000 0.198 190 D C 2.161 178.405 176.300 -0.092 0.000 0.990 190 D CA 1.387 55.233 54.000 -0.257 0.000 0.839 190 D CB 0.089 40.498 40.800 -0.651 0.000 0.948 190 D HN 0.369 nan 8.370 nan 0.000 0.460 191 L N 0.829 122.030 121.223 -0.038 0.000 2.130 191 L HA -0.093 4.242 4.340 -0.008 0.000 0.200 191 L C 2.690 179.534 176.870 -0.042 0.000 1.075 191 L CA 1.418 56.249 54.840 -0.015 0.000 0.768 191 L CB -0.466 41.595 42.059 0.003 0.000 0.933 191 L HN 0.006 nan 8.230 nan 0.000 0.451 192 T N -3.097 111.446 114.554 -0.018 0.000 2.915 192 T HA -0.110 4.235 4.350 -0.008 0.000 0.269 192 T C 1.640 176.294 174.700 -0.076 0.000 1.071 192 T CA 1.200 63.279 62.100 -0.035 0.000 1.132 192 T CB -0.618 68.338 68.868 0.146 0.000 0.878 192 T HN 0.283 nan 8.240 nan 0.000 0.479 193 N N 1.843 120.537 118.700 -0.009 0.000 2.364 193 N HA -0.040 4.695 4.740 -0.008 0.000 0.183 193 N C 1.887 177.394 175.510 -0.005 0.000 1.022 193 N CA 0.835 53.880 53.050 -0.008 0.000 0.883 193 N CB -0.348 38.145 38.487 0.010 0.000 0.965 193 N HN 0.658 nan 8.380 nan 0.000 0.438 194 Q N -0.471 119.319 119.800 -0.016 0.000 2.364 194 Q HA -0.021 4.314 4.340 -0.008 0.000 0.207 194 Q C 0.680 176.697 176.000 0.028 0.000 0.970 194 Q CA 1.024 56.833 55.803 0.010 0.000 0.888 194 Q CB -0.021 28.715 28.738 -0.002 0.000 0.951 194 Q HN 0.383 nan 8.270 nan 0.000 0.469 195 T N -1.757 112.781 114.554 -0.027 0.000 3.268 195 T HA 0.313 4.658 4.350 -0.008 0.000 0.244 195 T C 0.318 175.190 174.700 0.287 0.000 0.915 195 T CA -0.701 61.418 62.100 0.033 0.000 0.935 195 T CB -0.706 67.995 68.868 -0.278 0.000 1.110 195 T HN 0.026 nan 8.240 nan 0.000 0.573 196 V N -0.586 119.483 119.914 0.258 0.000 2.599 196 V HA 0.246 4.361 4.120 -0.008 0.000 0.300 196 V C 0.916 177.201 176.094 0.319 0.000 1.034 196 V CA -1.395 61.043 62.300 0.229 0.000 1.115 196 V CB -0.199 31.708 31.823 0.140 0.000 0.934 196 V HN 0.670 nan 8.190 nan 0.000 0.485 197 C N 7.417 126.848 119.300 0.218 0.000 2.146 197 C HA 0.600 5.055 4.460 -0.008 0.000 0.338 197 C C 1.135 176.116 174.990 -0.016 0.000 1.074 197 C CA 0.192 59.258 59.018 0.081 0.000 1.527 197 C CB -1.429 26.396 27.740 0.141 0.000 1.915 197 C HN 1.217 nan 8.230 nan 0.000 0.453 198 T N 3.773 118.288 114.554 -0.064 0.000 2.849 198 T HA 0.328 4.673 4.350 -0.008 0.000 0.284 198 T C -1.459 173.184 174.700 -0.094 0.000 1.004 198 T CA -1.179 60.879 62.100 -0.070 0.000 1.021 198 T CB 0.921 69.752 68.868 -0.063 0.000 1.013 198 T HN 0.352 nan 8.240 nan 0.000 0.527 199 P HA -0.131 nan 4.420 nan 0.000 0.217 199 P C 1.025 178.274 177.300 -0.085 0.000 1.148 199 P CA 1.147 64.204 63.100 -0.072 0.000 0.834 199 P CB -0.026 31.633 31.700 -0.069 0.000 0.783 200 D N -1.263 119.076 120.400 -0.102 0.000 2.219 200 D HA -0.070 4.565 4.640 -0.008 0.000 0.205 200 D C 1.867 178.059 176.300 -0.180 0.000 0.970 200 D CA 0.880 54.810 54.000 -0.117 0.000 0.851 200 D CB -0.311 40.429 40.800 -0.101 0.000 0.943 200 D HN 0.103 nan 8.370 nan 0.000 0.488 201 V N 1.185 120.946 119.914 -0.256 0.000 2.488 201 V HA -0.125 3.990 4.120 -0.008 0.000 0.246 201 V C 2.529 178.454 176.094 -0.282 0.000 1.046 201 V CA 0.696 62.735 62.300 -0.435 0.000 1.053 201 V CB -0.207 31.140 31.823 -0.793 0.000 0.679 201 V HN 0.125 nan 8.190 nan 0.000 0.458 202 I N 0.994 121.504 120.570 -0.100 0.000 2.179 202 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 202 I C 2.700 178.796 176.117 -0.035 0.000 1.088 202 I CA 1.642 62.972 61.300 0.051 0.000 1.357 202 I CB -0.617 37.425 38.000 0.071 0.000 1.051 202 I HN 0.284 nan 8.210 nan 0.000 0.409 203 A N 0.711 123.490 122.820 -0.068 0.000 1.972 203 A HA -0.236 4.079 4.320 -0.008 0.000 0.219 203 A C 2.444 179.972 177.584 -0.094 0.000 1.169 203 A CA 1.645 53.642 52.037 -0.067 0.000 0.635 203 A CB -0.670 18.291 19.000 -0.064 0.000 0.810 203 A HN 0.382 nan 8.150 nan 0.000 0.446 204 R N -1.119 119.297 120.500 -0.139 0.000 2.081 204 R HA -0.136 4.199 4.340 -0.008 0.000 0.235 204 R C 1.837 178.030 176.300 -0.178 0.000 1.131 204 R CA 1.895 57.900 56.100 -0.157 0.000 0.960 204 R CB -0.244 29.934 30.300 -0.203 0.000 0.856 204 R HN 0.409 nan 8.270 nan 0.000 0.436 205 M N 0.472 119.925 119.600 -0.246 0.000 2.236 205 M HA -0.044 4.431 4.480 -0.008 0.000 0.266 205 M C 1.797 178.016 176.300 -0.136 0.000 1.070 205 M CA 1.407 56.534 55.300 -0.289 0.000 1.137 205 M CB -0.845 31.378 32.600 -0.628 0.000 1.378 205 M HN 0.176 nan 8.290 nan 0.000 0.426 206 E N 0.209 120.364 120.200 -0.076 0.000 2.097 206 E HA -0.248 4.097 4.350 -0.008 0.000 0.196 206 E C 2.196 178.771 176.600 -0.042 0.000 1.000 206 E CA 1.387 57.766 56.400 -0.035 0.000 0.804 206 E CB -0.235 29.452 29.700 -0.022 0.000 0.740 206 E HN 0.417 nan 8.360 nan 0.000 0.454 207 R N 0.508 120.974 120.500 -0.057 0.000 2.092 207 R HA -0.101 4.234 4.340 -0.008 0.000 0.231 207 R C 2.222 178.495 176.300 -0.045 0.000 1.119 207 R CA 1.226 57.297 56.100 -0.049 0.000 0.970 207 R CB -0.153 30.114 30.300 -0.055 0.000 0.864 207 R HN 0.142 nan 8.270 nan 0.000 0.440 208 A N 0.360 123.143 122.820 -0.061 0.000 1.969 208 A HA 0.128 4.443 4.320 -0.008 0.000 0.218 208 A C 1.312 178.880 177.584 -0.027 0.000 1.169 208 A CA 1.327 53.335 52.037 -0.048 0.000 0.635 208 A CB -0.909 18.050 19.000 -0.068 0.000 0.810 208 A HN 0.687 nan 8.150 nan 0.000 0.445 209 G N -1.937 106.846 108.800 -0.028 0.000 2.601 209 G HA2 0.296 4.251 3.960 -0.008 0.000 0.252 209 G HA3 0.296 4.251 3.960 -0.008 0.000 0.252 209 G C 1.199 176.103 174.900 0.007 0.000 1.294 209 G CA 0.499 45.593 45.100 -0.010 0.000 0.912 209 G HN 2.543 nan 8.290 nan 0.000 0.574 210 G N -2.079 106.730 108.800 0.016 0.000 2.796 210 G HA2 0.185 4.140 3.960 -0.008 0.000 0.226 210 G HA3 0.185 4.140 3.960 -0.008 0.000 0.226 210 G C -0.922 173.994 174.900 0.027 0.000 1.381 210 G CA 0.645 45.766 45.100 0.036 0.000 0.867 210 G HN 1.221 nan 8.290 nan 0.000 0.552 211 P HA 0.059 nan 4.420 nan 0.000 0.218 211 P C 2.074 179.339 177.300 -0.057 0.000 1.149 211 P CA 2.836 65.937 63.100 0.002 0.000 0.817 211 P CB -0.089 31.627 31.700 0.026 0.000 0.785 212 A N -0.047 122.705 122.820 -0.113 0.000 1.898 212 A HA 0.059 4.374 4.320 -0.008 0.000 0.214 212 A C 2.489 180.061 177.584 -0.020 0.000 1.183 212 A CA 1.685 53.608 52.037 -0.189 0.000 0.622 212 A CB -1.812 16.958 19.000 -0.383 0.000 0.824 212 A HN 0.256 nan 8.150 nan 0.000 0.444 213 G N -0.283 108.515 108.800 -0.003 0.000 2.422 213 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.218 213 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.218 213 G C 1.421 176.352 174.900 0.052 0.000 1.146 213 G CA 1.082 46.186 45.100 0.007 0.000 0.769 213 G HN 0.647 nan 8.290 nan 0.000 0.547 214 E N -0.491 119.725 120.200 0.027 0.000 2.072 214 E HA -0.017 4.328 4.350 -0.008 0.000 0.190 214 E C 2.360 178.976 176.600 0.027 0.000 0.982 214 E CA 0.455 56.867 56.400 0.020 0.000 0.803 214 E CB -0.153 29.543 29.700 -0.006 0.000 0.755 214 E HN 0.314 nan 8.360 nan 0.000 0.453 215 L N 0.479 121.713 121.223 0.019 0.000 2.012 215 L HA -0.161 4.174 4.340 -0.008 0.000 0.210 215 L C 2.094 179.005 176.870 0.070 0.000 1.073 215 L CA 1.550 56.396 54.840 0.010 0.000 0.748 215 L CB -0.466 41.596 42.059 0.005 0.000 0.891 215 L HN 0.102 nan 8.230 nan 0.000 0.431 216 F N -0.786 119.149 119.950 -0.024 0.000 2.120 216 F HA -0.308 4.215 4.527 -0.008 0.000 0.300 216 F C 2.798 178.601 175.800 0.005 0.000 1.095 216 F CA 1.907 59.909 58.000 0.003 0.000 1.249 216 F CB -0.373 38.623 39.000 -0.007 0.000 0.995 216 F HN 0.245 nan 8.300 nan 0.000 0.480 217 S N -0.025 115.831 115.700 0.260 0.000 2.348 217 S HA -0.209 4.256 4.470 -0.008 0.000 0.221 217 S C 1.823 176.447 174.600 0.042 0.000 1.033 217 S CA 1.783 60.069 58.200 0.143 0.000 1.010 217 S CB -0.602 62.655 63.200 0.096 0.000 0.891 217 S HN 0.469 nan 8.310 nan 0.000 0.442 218 D N 1.069 121.479 120.400 0.017 0.000 2.144 218 D HA -0.047 4.588 4.640 -0.008 0.000 0.199 218 D C 1.909 178.221 176.300 0.020 0.000 0.984 218 D CA 1.077 55.072 54.000 -0.008 0.000 0.834 218 D CB -0.320 40.440 40.800 -0.066 0.000 0.955 218 D HN 0.464 nan 8.370 nan 0.000 0.465 219 I N 0.291 120.868 120.570 0.012 0.000 2.193 219 I HA -0.192 3.973 4.170 -0.008 0.000 0.240 219 I C 2.186 178.327 176.117 0.040 0.000 1.084 219 I CA 0.693 62.047 61.300 0.091 0.000 1.365 219 I CB -0.041 37.984 38.000 0.041 0.000 1.064 219 I HN -0.079 nan 8.210 nan 0.000 0.410 220 M N 0.036 119.559 119.600 -0.129 0.000 2.394 220 M HA -0.109 4.366 4.480 -0.008 0.000 0.264 220 M C 1.785 178.041 176.300 -0.073 0.000 1.073 220 M CA 1.417 56.613 55.300 -0.173 0.000 1.111 220 M CB -1.695 30.670 32.600 -0.391 0.000 1.401 220 M HN 0.227 nan 8.290 nan 0.000 0.448 221 N N 0.145 118.831 118.700 -0.024 0.000 2.084 221 N HA -0.172 4.563 4.740 -0.008 0.000 0.190 221 N C 1.495 177.003 175.510 -0.004 0.000 1.030 221 N CA 1.301 54.346 53.050 -0.008 0.000 0.849 221 N CB -0.227 38.266 38.487 0.011 0.000 1.012 221 N HN 0.201 nan 8.380 nan 0.000 0.423 222 F N 1.585 121.474 119.950 -0.103 0.000 2.046 222 F HA -0.253 4.268 4.527 -0.009 0.000 0.297 222 F C 2.551 178.241 175.800 -0.184 0.000 1.123 222 F CA 1.952 59.873 58.000 -0.132 0.000 1.199 222 F CB -0.988 37.937 39.000 -0.125 0.000 0.972 222 F HN 0.089 nan 8.300 nan 0.000 0.474 223 T N -0.506 113.943 114.554 -0.176 0.000 2.929 223 T HA -0.241 4.104 4.350 -0.008 0.000 0.271 223 T C 1.967 176.574 174.700 -0.155 0.000 1.085 223 T CA 1.184 63.159 62.100 -0.208 0.000 1.125 223 T CB -1.082 67.710 68.868 -0.126 0.000 0.874 223 T HN 0.399 nan 8.240 nan 0.000 0.494 224 L N 1.226 122.371 121.223 -0.130 0.000 2.034 224 L HA -0.237 4.098 4.340 -0.008 0.000 0.217 224 L C 2.335 179.151 176.870 -0.089 0.000 1.077 224 L CA 2.062 56.848 54.840 -0.090 0.000 0.769 224 L CB -0.357 41.648 42.059 -0.089 0.000 0.890 224 L HN 0.181 nan 8.230 nan 0.000 0.435 225 K N -1.084 119.210 120.400 -0.176 0.000 2.044 225 K HA -0.056 4.259 4.320 -0.008 0.000 0.204 225 K C 2.007 178.532 176.600 -0.124 0.000 1.049 225 K CA 1.689 57.891 56.287 -0.143 0.000 0.945 225 K CB -0.841 31.529 32.500 -0.217 0.000 0.724 225 K HN 0.575 nan 8.250 nan 0.000 0.440 226 T N -0.674 113.727 114.554 -0.255 0.000 3.055 226 T HA -0.032 4.313 4.350 -0.008 0.000 0.265 226 T C 1.716 176.349 174.700 -0.112 0.000 1.111 226 T CA 0.413 62.386 62.100 -0.212 0.000 1.118 226 T CB -0.026 68.676 68.868 -0.278 0.000 0.909 226 T HN -0.045 nan 8.240 nan 0.000 0.501 227 Q N 0.130 119.916 119.800 -0.023 0.000 2.079 227 Q HA 0.059 4.394 4.340 -0.008 0.000 0.200 227 Q C 1.910 177.969 176.000 0.098 0.000 0.974 227 Q CA 1.082 56.941 55.803 0.094 0.000 0.840 227 Q CB -0.721 28.105 28.738 0.147 0.000 0.898 227 Q HN 0.646 nan 8.270 nan 0.000 0.430 228 F N 2.080 121.998 119.950 -0.053 0.000 2.075 228 F HA -0.170 4.352 4.527 -0.007 0.000 0.297 228 F C 2.335 178.084 175.800 -0.085 0.000 1.113 228 F CA 1.827 59.797 58.000 -0.051 0.000 1.218 228 F CB -0.192 38.775 39.000 -0.056 0.000 0.984 228 F HN 0.138 nan 8.300 nan 0.000 0.472 229 E N -0.211 119.834 120.200 -0.257 0.000 2.118 229 E HA -0.234 4.111 4.350 -0.008 0.000 0.195 229 E C 1.907 178.276 176.600 -0.385 0.000 0.992 229 E CA 1.521 57.706 56.400 -0.358 0.000 0.804 229 E CB -0.208 29.370 29.700 -0.204 0.000 0.741 229 E HN 0.522 nan 8.360 nan 0.000 0.458 230 N N -1.202 117.250 118.700 -0.414 0.000 2.305 230 N HA -0.055 4.680 4.740 -0.008 0.000 0.179 230 N C 0.697 175.787 175.510 -0.699 0.000 1.019 230 N CA 0.928 53.586 53.050 -0.654 0.000 0.869 230 N CB 0.246 38.158 38.487 -0.959 0.000 1.000 230 N HN 0.284 nan 8.380 nan 0.000 0.431 231 Y N -0.912 119.317 120.300 -0.119 0.000 2.563 231 Y HA 0.300 4.845 4.550 -0.009 0.000 0.250 231 Y C 1.341 177.194 175.900 -0.078 0.000 1.126 231 Y CA -0.179 57.874 58.100 -0.080 0.000 1.231 231 Y CB 1.034 39.481 38.460 -0.020 0.000 1.288 231 Y HN -0.004 nan 8.280 nan 0.000 0.537 232 G N 1.564 110.321 108.800 -0.073 0.000 2.187 232 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.261 232 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.261 232 G C -0.029 174.998 174.900 0.212 0.000 1.000 232 G CA 0.205 45.251 45.100 -0.089 0.000 0.718 232 G HN 0.268 nan 8.290 nan 0.000 0.519 233 L N -0.489 120.880 121.223 0.243 0.000 2.417 233 L HA 0.542 4.877 4.340 -0.008 0.000 0.268 233 L C 1.939 178.965 176.870 0.260 0.000 1.158 233 L CA 0.024 55.002 54.840 0.231 0.000 0.819 233 L CB 0.856 43.032 42.059 0.194 0.000 1.112 233 L HN 0.158 nan 8.230 nan 0.000 0.458 234 A N 2.135 125.045 122.820 0.150 0.000 2.216 234 A HA 0.367 4.682 4.320 -0.008 0.000 0.214 234 A C 0.918 178.512 177.584 0.017 0.000 1.160 234 A CA 1.027 53.096 52.037 0.053 0.000 0.725 234 A CB -0.645 18.374 19.000 0.031 0.000 0.784 234 A HN 0.905 nan 8.150 nan 0.000 0.472 235 G N -2.440 106.397 108.800 0.062 0.000 2.341 235 G HA2 0.497 4.452 3.960 -0.008 0.000 0.300 235 G HA3 0.497 4.452 3.960 -0.008 0.000 0.300 235 G C -0.013 174.925 174.900 0.063 0.000 1.706 235 G CA -0.212 44.910 45.100 0.036 0.000 0.916 235 G HN 1.027 nan 8.290 nan 0.000 0.716 236 G N 2.261 111.088 108.800 0.045 0.000 2.113 236 G HA2 0.348 4.303 3.960 -0.008 0.000 0.263 236 G HA3 0.348 4.303 3.960 -0.008 0.000 0.263 236 G C -1.734 173.196 174.900 0.050 0.000 0.954 236 G CA 0.090 45.225 45.100 0.058 0.000 0.996 236 G HN 0.494 nan 8.290 nan 0.000 0.381 237 P HA 0.118 nan 4.420 nan 0.000 0.270 237 P C 0.491 177.687 177.300 -0.173 0.000 1.227 237 P CA -0.189 62.814 63.100 -0.161 0.000 0.788 237 P CB 0.751 32.153 31.700 -0.497 0.000 0.926 238 V N -0.841 119.038 119.914 -0.059 0.000 2.205 238 V HA 0.226 4.341 4.120 -0.008 0.000 0.263 238 V C 1.108 177.210 176.094 0.013 0.000 1.138 238 V CA -0.122 62.222 62.300 0.075 0.000 1.059 238 V CB -0.691 31.331 31.823 0.333 0.000 1.232 238 V HN 0.485 nan 8.190 nan 0.000 0.469 239 H N 1.333 120.456 119.070 0.088 0.000 2.267 239 H HA -0.120 4.432 4.556 -0.007 0.000 0.297 239 H C 1.404 176.760 175.328 0.046 0.000 1.080 239 H CA 2.554 58.626 56.048 0.040 0.000 1.278 239 H CB -0.013 29.778 29.762 0.048 0.000 1.365 239 H HN 0.575 nan 8.280 nan 0.000 0.489 240 D N 0.759 121.295 120.400 0.227 0.000 2.178 240 D HA -0.046 4.589 4.640 -0.008 0.000 0.202 240 D C 2.245 178.637 176.300 0.153 0.000 0.974 240 D CA 0.965 55.064 54.000 0.165 0.000 0.841 240 D CB -0.428 40.466 40.800 0.157 0.000 0.953 240 D HN 0.339 nan 8.370 nan 0.000 0.478 241 A N 0.778 123.711 122.820 0.189 0.000 2.076 241 A HA -0.171 4.144 4.320 -0.008 0.000 0.220 241 A C 2.302 180.033 177.584 0.245 0.000 1.160 241 A CA 2.218 54.400 52.037 0.242 0.000 0.653 241 A CB -0.987 18.220 19.000 0.345 0.000 0.801 241 A HN 0.393 nan 8.150 nan 0.000 0.455 242 T N -3.273 111.337 114.554 0.093 0.000 2.881 242 T HA -0.189 4.156 4.350 -0.008 0.000 0.270 242 T C 1.787 176.560 174.700 0.121 0.000 1.068 242 T CA 1.527 63.609 62.100 -0.030 0.000 1.131 242 T CB -1.173 67.576 68.868 -0.198 0.000 0.871 242 T HN 0.425 nan 8.240 nan 0.000 0.479 243 C N 1.167 120.538 119.300 0.120 0.000 2.440 243 C HA 0.110 4.565 4.460 -0.008 0.000 0.278 243 C C 2.700 177.806 174.990 0.193 0.000 1.295 243 C CA -0.120 58.981 59.018 0.138 0.000 1.738 243 C CB -1.197 26.599 27.740 0.094 0.000 1.987 243 C HN 0.513 nan 8.230 nan 0.000 0.492 244 I N 1.689 122.363 120.570 0.174 0.000 2.233 244 I HA -0.049 4.116 4.170 -0.008 0.000 0.243 244 I C 2.779 178.993 176.117 0.163 0.000 1.093 244 I CA 1.977 63.368 61.300 0.153 0.000 1.380 244 I CB -2.173 35.906 38.000 0.130 0.000 1.067 244 I HN 0.359 nan 8.210 nan 0.000 0.413 245 G N 0.201 109.133 108.800 0.220 0.000 2.513 245 G HA2 -0.366 3.589 3.960 -0.008 0.000 0.219 245 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.219 245 G C 1.821 176.994 174.900 0.455 0.000 1.160 245 G CA 1.103 46.386 45.100 0.304 0.000 0.767 245 G HN 0.427 nan 8.290 nan 0.000 0.571 246 Y N 0.698 121.147 120.300 0.249 0.000 2.352 246 Y HA 0.109 4.655 4.550 -0.007 0.000 0.292 246 Y C 2.414 178.381 175.900 0.111 0.000 1.136 246 Y CA 1.082 59.284 58.100 0.170 0.000 1.227 246 Y CB 0.014 38.529 38.460 0.092 0.000 0.991 246 Y HN 0.143 nan 8.280 nan 0.000 0.545 247 L N -1.038 120.282 121.223 0.163 0.000 2.202 247 L HA -0.083 4.252 4.340 -0.008 0.000 0.205 247 L C 2.192 179.063 176.870 0.001 0.000 1.083 247 L CA 0.574 55.456 54.840 0.069 0.000 0.790 247 L CB -0.274 41.860 42.059 0.125 0.000 0.942 247 L HN 0.171 nan 8.230 nan 0.000 0.452 248 I N -0.096 120.481 120.570 0.011 0.000 2.208 248 I HA -0.239 3.926 4.170 -0.008 0.000 0.245 248 I C 0.577 176.708 176.117 0.023 0.000 1.097 248 I CA 1.158 62.425 61.300 -0.056 0.000 1.363 248 I CB 0.017 37.862 38.000 -0.258 0.000 1.051 248 I HN 0.299 nan 8.210 nan 0.000 0.413 249 N N -0.503 118.234 118.700 0.062 0.000 2.875 249 N HA 0.124 4.859 4.740 -0.008 0.000 0.253 249 N C -2.191 173.134 175.510 -0.307 0.000 1.296 249 N CA -1.219 51.792 53.050 -0.065 0.000 0.816 249 N CB 1.113 39.624 38.487 0.041 0.000 1.504 249 N HN -0.224 nan 8.380 nan 0.000 0.582 250 P HA -0.011 nan 4.420 nan 0.000 0.225 250 P C -0.001 177.028 177.300 -0.451 0.000 1.148 250 P CA 0.834 63.515 63.100 -0.697 0.000 0.779 250 P CB 0.504 31.736 31.700 -0.781 0.000 0.780 251 D N -0.067 120.070 120.400 -0.438 0.000 2.347 251 D HA -0.011 4.624 4.640 -0.008 0.000 0.215 251 D C 2.113 178.076 176.300 -0.561 0.000 0.976 251 D CA 0.862 54.630 54.000 -0.387 0.000 0.884 251 D CB -0.708 39.914 40.800 -0.297 0.000 0.915 251 D HN 0.234 nan 8.370 nan 0.000 0.526 252 G N 0.060 108.235 108.800 -1.042 0.000 2.744 252 G HA2 0.085 4.040 3.960 -0.008 0.000 0.211 252 G HA3 0.085 4.040 3.960 -0.008 0.000 0.211 252 G C 0.684 175.272 174.900 -0.520 0.000 1.143 252 G CA 0.001 44.281 45.100 -1.367 0.000 0.788 252 G HN 0.196 nan 8.290 nan 0.000 0.534 253 I N 0.127 120.520 120.570 -0.296 0.000 2.447 253 I HA 0.277 4.442 4.170 -0.008 0.000 0.287 253 I C -0.347 175.780 176.117 0.016 0.000 1.023 253 I CA -0.841 60.450 61.300 -0.015 0.000 1.083 253 I CB 2.444 40.554 38.000 0.184 0.000 1.245 253 I HN -0.181 nan 8.210 nan 0.000 0.434 254 K N 5.350 125.762 120.400 0.019 0.000 2.258 254 K HA 0.451 4.766 4.320 -0.008 0.000 0.284 254 K C -0.281 176.348 176.600 0.048 0.000 1.051 254 K CA -0.198 56.103 56.287 0.024 0.000 0.923 254 K CB 0.891 33.399 32.500 0.012 0.000 1.046 254 K HN 0.749 nan 8.250 nan 0.000 0.474 255 T N 0.732 115.318 114.554 0.053 0.000 2.932 255 T HA 0.314 4.659 4.350 -0.008 0.000 0.289 255 T C -0.801 173.907 174.700 0.013 0.000 1.039 255 T CA -0.899 61.224 62.100 0.038 0.000 1.024 255 T CB 1.722 70.620 68.868 0.049 0.000 1.090 255 T HN 0.621 nan 8.240 nan 0.000 0.496 256 Q N 0.531 120.325 119.800 -0.009 0.000 2.323 256 Q HA 0.293 4.628 4.340 -0.008 0.000 0.271 256 Q C -1.083 174.903 176.000 -0.024 0.000 1.048 256 Q CA -0.506 55.281 55.803 -0.027 0.000 0.792 256 Q CB 1.998 30.697 28.738 -0.066 0.000 1.280 256 Q HN 0.768 nan 8.270 nan 0.000 0.441 257 E N 3.588 123.782 120.200 -0.009 0.000 2.344 257 E HA 0.235 4.580 4.350 -0.008 0.000 0.270 257 E C -0.616 175.986 176.600 0.004 0.000 1.021 257 E CA 0.545 56.947 56.400 0.004 0.000 0.887 257 E CB 0.824 30.532 29.700 0.014 0.000 0.997 257 E HN 0.464 nan 8.360 nan 0.000 0.429 258 M N 2.350 121.962 119.600 0.020 0.000 2.484 258 M HA 0.178 4.653 4.480 -0.008 0.000 0.289 258 M C -1.135 175.218 176.300 0.089 0.000 1.206 258 M CA -1.064 54.256 55.300 0.034 0.000 0.892 258 M CB 1.811 34.401 32.600 -0.017 0.000 1.712 258 M HN 0.468 nan 8.290 nan 0.000 0.462 259 Y N 2.360 122.666 120.300 0.010 0.000 2.537 259 Y HA 0.427 4.969 4.550 -0.012 0.000 0.339 259 Y C -1.192 174.727 175.900 0.032 0.000 1.066 259 Y CA -0.165 57.950 58.100 0.026 0.000 1.357 259 Y CB 0.400 38.869 38.460 0.015 0.000 1.175 259 Y HN 0.375 nan 8.280 nan 0.000 0.525 260 V N 7.173 126.796 119.914 -0.485 0.000 2.459 260 V HA 0.356 4.471 4.120 -0.008 0.000 0.295 260 V C -0.420 175.287 176.094 -0.646 0.000 1.029 260 V CA -1.020 61.011 62.300 -0.449 0.000 0.874 260 V CB 1.592 33.349 31.823 -0.111 0.000 0.985 260 V HN 0.750 nan 8.190 nan 0.000 0.438 261 E N 2.678 122.548 120.200 -0.550 0.000 2.210 261 E HA 0.580 4.925 4.350 -0.008 0.000 0.266 261 E C -1.524 174.890 176.600 -0.308 0.000 0.883 261 E CA -0.606 55.572 56.400 -0.371 0.000 0.761 261 E CB 2.379 31.937 29.700 -0.237 0.000 1.156 261 E HN 0.491 nan 8.360 nan 0.000 0.412 262 V N 3.695 123.446 119.914 -0.272 0.000 2.461 262 V HA 0.083 4.198 4.120 -0.008 0.000 0.275 262 V C 0.073 176.101 176.094 -0.111 0.000 1.047 262 V CA -0.495 61.653 62.300 -0.253 0.000 0.955 262 V CB 1.288 32.956 31.823 -0.258 0.000 0.988 262 V HN 0.655 nan 8.190 nan 0.000 0.471 263 D N 3.809 124.160 120.400 -0.082 0.000 2.339 263 D HA 0.169 4.804 4.640 -0.008 0.000 0.241 263 D C 0.668 177.005 176.300 0.062 0.000 1.183 263 D CA -0.139 53.862 54.000 0.002 0.000 0.859 263 D CB 1.803 42.615 40.800 0.020 0.000 1.067 263 D HN 0.445 nan 8.370 nan 0.000 0.484 264 V N 1.226 121.202 119.914 0.104 0.000 3.542 264 V HA 0.280 4.395 4.120 -0.008 0.000 0.296 264 V C 0.394 176.640 176.094 0.253 0.000 1.364 264 V CA -0.649 61.786 62.300 0.224 0.000 1.118 264 V CB -1.076 30.831 31.823 0.139 0.000 0.972 264 V HN 0.266 nan 8.190 nan 0.000 0.430 265 N N 3.097 121.893 118.700 0.160 0.000 2.447 265 N HA 0.189 4.924 4.740 -0.008 0.000 0.263 265 N C 0.563 176.067 175.510 -0.010 0.000 1.226 265 N CA 0.631 53.720 53.050 0.064 0.000 0.906 265 N CB 0.589 39.106 38.487 0.051 0.000 1.060 265 N HN 0.703 nan 8.380 nan 0.000 0.468 266 S N 1.772 117.323 115.700 -0.248 0.000 2.566 266 S HA 0.517 4.982 4.470 -0.008 0.000 0.280 266 S C 0.875 175.406 174.600 -0.115 0.000 1.343 266 S CA -0.060 57.914 58.200 -0.378 0.000 1.036 266 S CB 0.769 63.769 63.200 -0.333 0.000 0.866 266 S HN 0.919 nan 8.310 nan 0.000 0.526 267 G N 1.885 110.654 108.800 -0.051 0.000 2.422 267 G HA2 0.007 3.962 3.960 -0.008 0.000 0.607 267 G HA3 0.007 3.962 3.960 -0.008 0.000 0.607 267 G C -2.339 172.620 174.900 0.099 0.000 1.270 267 G CA -0.357 44.761 45.100 0.029 0.000 0.992 267 G HN 0.625 nan 8.290 nan 0.000 0.499 268 P HA 0.145 nan 4.420 nan 0.000 0.230 268 P C 1.052 178.405 177.300 0.089 0.000 1.158 268 P CA 1.491 64.637 63.100 0.076 0.000 0.769 268 P CB 0.018 31.744 31.700 0.043 0.000 0.807 269 C N -2.463 116.906 119.300 0.114 0.000 3.115 269 C HA 0.253 4.708 4.460 -0.008 0.000 0.277 269 C C 0.551 175.649 174.990 0.181 0.000 1.460 269 C CA -0.776 58.305 59.018 0.106 0.000 1.789 269 C CB -2.023 25.754 27.740 0.062 0.000 2.674 269 C HN 0.132 nan 8.230 nan 0.000 0.582 270 Y N 2.025 122.387 120.300 0.103 0.000 2.745 270 Y HA 0.366 4.921 4.550 0.008 0.000 0.335 270 Y C 1.319 177.345 175.900 0.210 0.000 1.212 270 Y CA 1.553 59.734 58.100 0.134 0.000 1.535 270 Y CB -0.183 38.382 38.460 0.175 0.000 1.220 270 Y HN 0.582 nan 8.280 nan 0.000 0.531 271 G N 4.552 113.289 108.800 -0.106 0.000 2.143 271 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.249 271 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.249 271 G C 0.395 175.252 174.900 -0.072 0.000 0.981 271 G CA 0.056 45.060 45.100 -0.160 0.000 0.665 271 G HN 0.807 nan 8.290 nan 0.000 0.528 272 R N 1.303 121.778 120.500 -0.042 0.000 2.389 272 R HA 0.470 4.805 4.340 -0.008 0.000 0.295 272 R C 0.894 177.105 176.300 -0.149 0.000 1.075 272 R CA 0.498 56.555 56.100 -0.072 0.000 1.005 272 R CB 0.285 30.566 30.300 -0.033 0.000 0.987 272 R HN 0.314 nan 8.270 nan 0.000 0.452 273 T N 1.176 115.614 114.554 -0.193 0.000 2.729 273 T HA 0.267 4.612 4.350 -0.008 0.000 0.296 273 T C 0.014 174.606 174.700 -0.180 0.000 0.928 273 T CA -0.870 61.054 62.100 -0.293 0.000 1.045 273 T CB 1.153 69.805 68.868 -0.360 0.000 0.902 273 T HN 0.220 nan 8.240 nan 0.000 0.500 274 V N 4.233 124.037 119.914 -0.184 0.000 2.348 274 V HA 0.252 4.367 4.120 -0.008 0.000 0.270 274 V C 0.342 176.362 176.094 -0.124 0.000 1.037 274 V CA -0.918 61.318 62.300 -0.106 0.000 0.872 274 V CB -0.070 31.709 31.823 -0.074 0.000 1.002 274 V HN 1.103 nan 8.190 nan 0.000 0.464 275 C N 3.527 122.794 119.300 -0.055 0.000 2.295 275 C HA 0.380 4.835 4.460 -0.008 0.000 0.331 275 C C 0.605 175.580 174.990 -0.026 0.000 1.280 275 C CA -0.832 58.156 59.018 -0.050 0.000 1.746 275 C CB 0.697 28.435 27.740 -0.003 0.000 2.328 275 C HN 0.824 nan 8.230 nan 0.000 0.521 276 D N 1.807 122.204 120.400 -0.005 0.000 2.563 276 D HA 0.078 4.713 4.640 -0.008 0.000 0.222 276 D C 1.281 177.576 176.300 -0.008 0.000 1.145 276 D CA 0.130 54.152 54.000 0.037 0.000 1.001 276 D CB 0.074 40.959 40.800 0.141 0.000 1.049 276 D HN 0.617 nan 8.370 nan 0.000 0.515 277 E N 1.054 121.218 120.200 -0.061 0.000 2.086 277 E HA -0.185 4.160 4.350 -0.008 0.000 0.200 277 E C 1.304 177.866 176.600 -0.064 0.000 1.012 277 E CA 1.045 57.377 56.400 -0.113 0.000 0.812 277 E CB 0.228 29.844 29.700 -0.141 0.000 0.743 277 E HN 0.551 nan 8.360 nan 0.000 0.453 278 L N -1.028 120.177 121.223 -0.030 0.000 2.607 278 L HA 0.232 4.567 4.340 -0.008 0.000 0.228 278 L C 1.209 178.077 176.870 -0.004 0.000 1.123 278 L CA 0.203 55.033 54.840 -0.017 0.000 0.890 278 L CB 0.319 42.373 42.059 -0.009 0.000 1.103 278 L HN 0.229 nan 8.230 nan 0.000 0.468 279 G N 1.020 109.825 108.800 0.008 0.000 2.221 279 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.265 279 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.265 279 G C 0.857 175.764 174.900 0.012 0.000 1.041 279 G CA 0.502 45.613 45.100 0.018 0.000 0.807 279 G HN 0.292 nan 8.290 nan 0.000 0.502 280 V N -2.424 117.499 119.914 0.016 0.000 2.970 280 V HA 0.145 4.260 4.120 -0.008 0.000 0.260 280 V C 2.469 178.565 176.094 0.004 0.000 1.100 280 V CA 1.913 64.219 62.300 0.009 0.000 1.122 280 V CB -0.431 31.399 31.823 0.012 0.000 0.721 280 V HN 0.438 nan 8.190 nan 0.000 0.483 281 L N 1.307 122.535 121.223 0.009 0.000 2.395 281 L HA 0.333 4.668 4.340 -0.008 0.000 0.218 281 L C 1.985 178.815 176.870 -0.066 0.000 1.130 281 L CA 0.855 55.682 54.840 -0.022 0.000 0.826 281 L CB -0.950 41.101 42.059 -0.014 0.000 0.941 281 L HN 0.607 nan 8.230 nan 0.000 0.451 282 G N 1.244 110.011 108.800 -0.055 0.000 2.249 282 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.273 282 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.273 282 G C 0.088 174.920 174.900 -0.114 0.000 1.036 282 G CA 0.200 45.261 45.100 -0.065 0.000 0.824 282 G HN 0.368 nan 8.290 nan 0.000 0.504 283 K N 0.617 120.909 120.400 -0.179 0.000 2.164 283 K HA 0.489 4.804 4.320 -0.008 0.000 0.258 283 K C -2.146 174.365 176.600 -0.148 0.000 0.951 283 K CA -1.793 54.316 56.287 -0.297 0.000 0.844 283 K CB 2.151 34.171 32.500 -0.800 0.000 1.099 283 K HN 0.087 nan 8.250 nan 0.000 0.435 284 P HA 0.044 nan 4.420 nan 0.000 0.271 284 P C -0.694 176.665 177.300 0.099 0.000 1.216 284 P CA -0.310 62.793 63.100 0.005 0.000 0.776 284 P CB 0.624 32.325 31.700 0.003 0.000 0.881 285 A N 3.127 126.009 122.820 0.103 0.000 2.483 285 A HA 0.087 4.402 4.320 -0.008 0.000 0.238 285 A C 1.025 178.688 177.584 0.131 0.000 1.070 285 A CA -0.000 52.118 52.037 0.136 0.000 0.770 285 A CB -0.381 18.664 19.000 0.076 0.000 1.008 285 A HN 0.732 nan 8.150 nan 0.000 0.497 286 N N -0.598 118.185 118.700 0.140 0.000 2.159 286 N HA 0.154 4.889 4.740 -0.008 0.000 0.217 286 N C -0.566 174.970 175.510 0.045 0.000 1.223 286 N CA 0.296 53.404 53.050 0.097 0.000 0.896 286 N CB 0.661 39.230 38.487 0.137 0.000 1.064 286 N HN 0.354 nan 8.380 nan 0.000 0.518 287 T N 0.014 114.598 114.554 0.049 0.000 2.993 287 T HA 0.339 4.684 4.350 -0.008 0.000 0.312 287 T C -1.088 173.622 174.700 0.016 0.000 1.115 287 T CA -0.780 61.337 62.100 0.028 0.000 1.027 287 T CB 2.342 71.273 68.868 0.106 0.000 1.116 287 T HN -0.056 nan 8.240 nan 0.000 0.464 288 K N 2.202 122.594 120.400 -0.013 0.000 2.267 288 K HA 0.529 4.844 4.320 -0.008 0.000 0.282 288 K C -0.606 175.974 176.600 -0.034 0.000 1.078 288 K CA -0.559 55.715 56.287 -0.021 0.000 0.903 288 K CB 1.005 33.489 32.500 -0.027 0.000 1.111 288 K HN 0.296 nan 8.250 nan 0.000 0.475 289 V N 2.493 122.402 119.914 -0.008 0.000 2.407 289 V HA 0.213 4.327 4.120 -0.008 0.000 0.278 289 V C 0.850 176.962 176.094 0.029 0.000 1.037 289 V CA -0.922 61.390 62.300 0.021 0.000 0.900 289 V CB 1.451 33.296 31.823 0.037 0.000 0.983 289 V HN 0.898 nan 8.190 nan 0.000 0.459 290 G N 4.286 113.108 108.800 0.037 0.000 2.299 290 G HA2 0.317 4.272 3.960 -0.008 0.000 0.256 290 G HA3 0.317 4.272 3.960 -0.008 0.000 0.256 290 G C 0.582 175.562 174.900 0.134 0.000 1.259 290 G CA -0.189 44.941 45.100 0.049 0.000 0.943 290 G HN 0.526 nan 8.290 nan 0.000 0.479 291 I N 1.409 122.044 120.570 0.107 0.000 3.132 291 I HA 0.156 4.321 4.170 -0.008 0.000 0.255 291 I C 1.476 177.656 176.117 0.104 0.000 1.118 291 I CA 1.101 62.487 61.300 0.144 0.000 1.463 291 I CB -0.780 37.265 38.000 0.076 0.000 1.356 291 I HN 0.544 nan 8.210 nan 0.000 0.463 292 T N -0.192 114.400 114.554 0.064 0.000 2.903 292 T HA 0.716 5.061 4.350 -0.008 0.000 0.299 292 T C -0.794 173.927 174.700 0.036 0.000 1.093 292 T CA -0.515 61.613 62.100 0.046 0.000 1.002 292 T CB 2.776 71.670 68.868 0.043 0.000 1.127 292 T HN 0.074 nan 8.240 nan 0.000 0.488 293 I N 1.382 121.971 120.570 0.031 0.000 2.498 293 I HA 0.388 4.553 4.170 -0.008 0.000 0.290 293 I C -0.987 175.188 176.117 0.097 0.000 1.032 293 I CA -0.744 60.588 61.300 0.053 0.000 1.073 293 I CB 1.728 39.709 38.000 -0.032 0.000 1.251 293 I HN 0.755 nan 8.210 nan 0.000 0.426 294 D N 5.244 125.750 120.400 0.176 0.000 2.348 294 D HA 0.011 4.646 4.640 -0.008 0.000 0.259 294 D C 1.286 177.767 176.300 0.302 0.000 1.296 294 D CA 0.130 54.269 54.000 0.232 0.000 0.931 294 D CB 1.059 41.997 40.800 0.229 0.000 1.067 294 D HN 0.690 nan 8.370 nan 0.000 0.503 295 T N 0.425 115.091 114.554 0.187 0.000 2.962 295 T HA -0.131 4.214 4.350 -0.008 0.000 0.270 295 T C 1.182 176.018 174.700 0.226 0.000 1.088 295 T CA 0.595 62.777 62.100 0.138 0.000 1.127 295 T CB 0.194 69.187 68.868 0.209 0.000 0.883 295 T HN 0.209 nan 8.240 nan 0.000 0.493 296 D N 0.637 121.194 120.400 0.262 0.000 2.084 296 D HA -0.052 4.583 4.640 -0.008 0.000 0.196 296 D C 1.540 177.979 176.300 0.231 0.000 0.985 296 D CA 1.043 55.193 54.000 0.251 0.000 0.826 296 D CB -0.605 40.316 40.800 0.203 0.000 0.978 296 D HN 0.629 nan 8.370 nan 0.000 0.456 297 W N 1.332 122.690 121.300 0.096 0.000 2.321 297 W HA -0.281 4.374 4.660 -0.009 0.000 0.306 297 W C 2.060 178.628 176.519 0.082 0.000 1.217 297 W CA 1.309 58.700 57.345 0.078 0.000 1.257 297 W CB -0.789 28.709 29.460 0.063 0.000 1.145 297 W HN -0.051 nan 8.180 nan 0.000 0.509 298 F N -0.401 119.247 119.950 -0.504 0.000 2.098 298 F HA -0.056 4.467 4.527 -0.007 0.000 0.294 298 F C 1.877 177.293 175.800 -0.640 0.000 1.107 298 F CA 2.061 59.454 58.000 -1.012 0.000 1.234 298 F CB -1.252 37.265 39.000 -0.805 0.000 1.002 298 F HN -0.093 nan 8.300 nan 0.000 0.472 299 W N 0.480 121.571 121.300 -0.348 0.000 2.374 299 W HA -0.037 4.618 4.660 -0.008 0.000 0.288 299 W C 2.619 178.922 176.519 -0.361 0.000 1.218 299 W CA 0.756 57.870 57.345 -0.386 0.000 1.245 299 W CB -0.956 28.422 29.460 -0.137 0.000 1.126 299 W HN 0.173 nan 8.180 nan 0.000 0.545 300 G N 0.448 109.204 108.800 -0.074 0.000 2.418 300 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.217 300 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.217 300 G C 1.360 176.151 174.900 -0.182 0.000 1.158 300 G CA 1.009 46.057 45.100 -0.085 0.000 0.771 300 G HN 0.168 nan 8.290 nan 0.000 0.545 301 L N 0.888 121.880 121.223 -0.384 0.000 2.093 301 L HA 0.059 4.394 4.340 -0.008 0.000 0.208 301 L C 2.911 179.597 176.870 -0.307 0.000 1.085 301 L CA 1.198 55.813 54.840 -0.375 0.000 0.755 301 L CB -0.464 41.209 42.059 -0.643 0.000 0.904 301 L HN 0.085 nan 8.230 nan 0.000 0.435 302 V N -0.137 119.517 119.914 -0.434 0.000 2.255 302 V HA -0.332 3.783 4.120 -0.008 0.000 0.247 302 V C 2.562 178.555 176.094 -0.168 0.000 1.051 302 V CA 2.072 64.200 62.300 -0.288 0.000 1.018 302 V CB -0.751 30.922 31.823 -0.249 0.000 0.641 302 V HN 0.596 nan 8.190 nan 0.000 0.445 303 E N 0.141 120.241 120.200 -0.166 0.000 2.058 303 E HA -0.320 4.025 4.350 -0.008 0.000 0.194 303 E C 2.272 178.835 176.600 -0.061 0.000 0.997 303 E CA 1.846 58.169 56.400 -0.127 0.000 0.801 303 E CB -0.192 29.442 29.700 -0.110 0.000 0.746 303 E HN 0.703 nan 8.360 nan 0.000 0.450 304 E N -0.436 119.736 120.200 -0.045 0.000 2.114 304 E HA -0.249 4.096 4.350 -0.008 0.000 0.199 304 E C 2.041 178.660 176.600 0.031 0.000 1.008 304 E CA 1.768 58.167 56.400 -0.002 0.000 0.810 304 E CB -0.101 29.613 29.700 0.024 0.000 0.739 304 E HN 0.418 nan 8.360 nan 0.000 0.456 305 C N -0.399 118.936 119.300 0.059 0.000 2.466 305 C HA -0.037 4.418 4.460 -0.008 0.000 0.278 305 C C 2.640 177.756 174.990 0.210 0.000 1.288 305 C CA 0.219 59.318 59.018 0.134 0.000 1.722 305 C CB -0.646 27.190 27.740 0.160 0.000 2.017 305 C HN 0.331 nan 8.230 nan 0.000 0.488 306 V N 0.868 120.853 119.914 0.117 0.000 2.469 306 V HA -0.233 3.882 4.120 -0.008 0.000 0.251 306 V C 2.607 178.801 176.094 0.167 0.000 1.064 306 V CA 1.863 64.234 62.300 0.118 0.000 1.066 306 V CB -0.637 31.161 31.823 -0.041 0.000 0.667 306 V HN 0.520 nan 8.190 nan 0.000 0.461 307 R N -0.235 120.319 120.500 0.091 0.000 2.093 307 R HA -0.009 4.326 4.340 -0.008 0.000 0.224 307 R C 2.399 178.727 176.300 0.047 0.000 1.101 307 R CA 0.984 57.116 56.100 0.053 0.000 0.979 307 R CB -0.677 29.628 30.300 0.009 0.000 0.877 307 R HN 0.568 nan 8.270 nan 0.000 0.441 308 G N -0.430 108.381 108.800 0.017 0.000 2.537 308 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.220 308 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.220 308 G C 0.600 175.385 174.900 -0.191 0.000 1.111 308 G CA 0.729 45.763 45.100 -0.109 0.000 0.748 308 G HN 0.362 nan 8.290 nan 0.000 0.564 309 Y N -0.235 120.066 120.300 0.003 0.000 2.524 309 Y HA 0.446 4.991 4.550 -0.008 0.000 0.266 309 Y C 1.194 177.098 175.900 0.006 0.000 1.180 309 Y CA -0.760 57.346 58.100 0.010 0.000 1.244 309 Y CB 0.167 38.641 38.460 0.022 0.000 1.125 309 Y HN 0.049 nan 8.280 nan 0.000 0.524 310 I N 0.000 120.628 120.570 0.096 0.000 2.984 310 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 310 I CA 0.000 61.336 61.300 0.060 0.000 1.566 310 I CB 0.000 38.024 38.000 0.040 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494