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 2vwt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNALLSNPFK ERLRKGEVQI GLWLSSTTAY MAEIAATSGY DWLLIDGEHA DATA SEQUENCE PNTIQDLYHQ LQAVAPYASQ PVIRPVEGSK PLIKQVLDIG AQTLLIPMVD DATA SEQUENCE TAEQARQVVS ATRYPPYGER GVGASVARAA RWGRIENYMA QVNDSLCLLV DATA SEQUENCE QVESKTALDN LDEILDVEGI DGVFIGPADL SASLGYPDNA GHPEVQRIIE DATA SEQUENCE TSIRRIRAAG KAAGFLAVAP DMAQQCLAWG ANFVAVGVDT MLYSDALDQR DATA SEQUENCE LAMFKS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 N N 0.669 119.387 118.700 0.030 0.000 2.458 2 N HA 0.489 5.229 4.740 0.000 0.000 0.258 2 N C 0.582 176.113 175.510 0.036 0.000 1.219 2 N CA 1.022 54.089 53.050 0.029 0.000 0.902 2 N CB 1.618 40.120 38.487 0.026 0.000 1.076 2 N HN 0.802 nan 8.380 nan 0.000 0.455 3 A N 4.243 127.083 122.820 0.034 0.000 2.178 3 A HA 0.180 4.500 4.320 0.000 0.000 0.211 3 A C 0.578 178.187 177.584 0.042 0.000 1.157 3 A CA 0.207 52.267 52.037 0.039 0.000 0.780 3 A CB -0.119 18.902 19.000 0.034 0.000 0.828 3 A HN 0.596 nan 8.150 nan 0.000 0.476 4 L N 1.242 122.485 121.223 0.034 0.000 2.292 4 L HA 0.352 4.692 4.340 0.000 0.000 0.284 4 L C -0.521 176.371 176.870 0.037 0.000 1.065 4 L CA -0.419 54.440 54.840 0.031 0.000 0.806 4 L CB 1.417 43.488 42.059 0.019 0.000 1.175 4 L HN 0.228 nan 8.230 nan 0.000 0.431 5 L N 3.021 124.269 121.223 0.041 0.000 2.397 5 L HA 0.245 4.585 4.340 0.000 0.000 0.271 5 L C 0.497 177.381 176.870 0.025 0.000 1.148 5 L CA 0.146 55.013 54.840 0.044 0.000 0.825 5 L CB 1.219 43.307 42.059 0.049 0.000 1.117 5 L HN 0.701 nan 8.230 nan 0.000 0.456 6 S N 1.202 116.918 115.700 0.026 0.000 2.549 6 S HA 0.469 4.939 4.470 0.000 0.000 0.280 6 S C -0.898 173.719 174.600 0.028 0.000 1.109 6 S CA -0.965 57.248 58.200 0.021 0.000 0.905 6 S CB 2.065 65.278 63.200 0.022 0.000 1.081 6 S HN 0.574 nan 8.310 nan 0.000 0.477 7 N N 2.285 121.002 118.700 0.028 0.000 2.696 7 N HA 0.448 5.188 4.740 0.000 0.000 0.246 7 N C -2.295 173.253 175.510 0.064 0.000 1.057 7 N CA -2.245 50.834 53.050 0.048 0.000 0.867 7 N CB 1.479 39.990 38.487 0.041 0.000 1.141 7 N HN 0.289 nan 8.380 nan 0.000 0.517 8 P HA -0.104 nan 4.420 nan 0.000 0.216 8 P C 1.273 178.624 177.300 0.084 0.000 1.150 8 P CA 0.842 63.984 63.100 0.071 0.000 0.837 8 P CB 0.056 31.806 31.700 0.083 0.000 0.786 9 F N 1.274 121.215 119.950 -0.016 0.000 2.095 9 F HA -0.210 4.317 4.527 0.000 0.000 0.298 9 F C 2.249 177.991 175.800 -0.097 0.000 1.104 9 F CA 1.770 59.738 58.000 -0.053 0.000 1.232 9 F CB -0.442 38.506 39.000 -0.086 0.000 0.987 9 F HN -0.251 nan 8.300 nan 0.000 0.475 10 K N 0.212 120.679 120.400 0.112 0.000 2.057 10 K HA -0.228 4.093 4.320 0.000 0.000 0.207 10 K C 1.994 178.533 176.600 -0.102 0.000 1.049 10 K CA 2.008 58.283 56.287 -0.019 0.000 0.931 10 K CB -0.211 32.306 32.500 0.029 0.000 0.714 10 K HN 0.400 nan 8.250 nan 0.000 0.440 11 E N -0.045 120.119 120.200 -0.060 0.000 2.058 11 E HA -0.205 4.145 4.350 0.000 0.000 0.194 11 E C 2.162 178.706 176.600 -0.093 0.000 0.997 11 E CA 1.430 57.795 56.400 -0.057 0.000 0.801 11 E CB -0.002 29.683 29.700 -0.025 0.000 0.746 11 E HN 0.252 nan 8.360 nan 0.000 0.450 12 R N 0.414 120.833 120.500 -0.135 0.000 2.075 12 R HA -0.080 4.260 4.340 0.000 0.000 0.232 12 R C 2.606 178.782 176.300 -0.207 0.000 1.126 12 R CA 0.851 56.859 56.100 -0.154 0.000 0.963 12 R CB -0.422 29.784 30.300 -0.156 0.000 0.858 12 R HN 0.194 nan 8.270 nan 0.000 0.435 13 L N 1.068 122.085 121.223 -0.343 0.000 2.012 13 L HA -0.218 4.122 4.340 0.000 0.000 0.210 13 L C 2.382 179.158 176.870 -0.157 0.000 1.073 13 L CA 1.622 56.268 54.840 -0.323 0.000 0.748 13 L CB -0.146 41.629 42.059 -0.472 0.000 0.891 13 L HN 0.068 nan 8.230 nan 0.000 0.431 14 R N -0.099 120.325 120.500 -0.127 0.000 2.127 14 R HA -0.175 4.165 4.340 0.000 0.000 0.238 14 R C 1.819 178.086 176.300 -0.055 0.000 1.134 14 R CA 1.608 57.664 56.100 -0.073 0.000 0.975 14 R CB -0.171 30.093 30.300 -0.060 0.000 0.865 14 R HN 0.402 nan 8.270 nan 0.000 0.447 15 K N -0.654 119.709 120.400 -0.061 0.000 2.505 15 K HA 0.074 4.394 4.320 0.000 0.000 0.192 15 K C 0.908 177.488 176.600 -0.033 0.000 1.025 15 K CA 0.464 56.726 56.287 -0.041 0.000 1.086 15 K CB 0.654 33.132 32.500 -0.038 0.000 0.840 15 K HN 0.374 nan 8.250 nan 0.000 0.514 16 G N 1.776 110.553 108.800 -0.039 0.000 2.212 16 G HA2 -0.358 3.602 3.960 0.000 0.000 0.266 16 G HA3 -0.358 3.602 3.960 0.000 0.000 0.266 16 G C 0.096 174.988 174.900 -0.013 0.000 0.978 16 G CA 0.500 45.589 45.100 -0.018 0.000 0.632 16 G HN 0.434 nan 8.290 nan 0.000 0.537 17 E N 0.330 120.510 120.200 -0.032 0.000 2.481 17 E HA 0.361 4.711 4.350 0.000 0.000 0.263 17 E C 0.748 177.351 176.600 0.005 0.000 0.992 17 E CA 0.020 56.410 56.400 -0.016 0.000 0.938 17 E CB 0.672 30.352 29.700 -0.033 0.000 0.933 17 E HN 0.347 nan 8.360 nan 0.000 0.453 18 V N 5.363 125.304 119.914 0.046 0.000 2.488 18 V HA 0.104 4.224 4.120 0.000 0.000 0.277 18 V C 0.016 176.195 176.094 0.142 0.000 1.046 18 V CA 0.140 62.500 62.300 0.100 0.000 0.986 18 V CB 0.938 32.820 31.823 0.098 0.000 0.989 18 V HN 0.644 nan 8.190 nan 0.000 0.475 19 Q N 4.817 124.761 119.800 0.240 0.000 2.310 19 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 19 Q C -1.220 175.184 176.000 0.674 0.000 1.025 19 Q CA -0.693 55.343 55.803 0.388 0.000 0.772 19 Q CB 2.587 31.491 28.738 0.277 0.000 1.253 19 Q HN 0.513 nan 8.270 nan 0.000 0.450 20 I N 2.132 123.014 120.570 0.520 0.000 2.331 20 I HA 0.485 4.655 4.170 0.000 0.000 0.292 20 I C 0.634 176.910 176.117 0.265 0.000 0.998 20 I CA 0.052 61.593 61.300 0.402 0.000 1.267 20 I CB 0.940 39.070 38.000 0.217 0.000 1.386 20 I HN 0.660 nan 8.210 nan 0.000 0.476 21 G N 5.786 114.511 108.800 -0.125 0.000 2.685 21 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 21 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 21 G C -1.769 172.824 174.900 -0.513 0.000 1.277 21 G CA -0.488 44.029 45.100 -0.971 0.000 0.986 21 G HN 0.427 nan 8.290 nan 0.000 0.487 22 L N -0.484 120.331 121.223 -0.679 0.000 2.455 22 L HA 0.564 4.904 4.340 0.000 0.000 0.264 22 L C -0.980 175.735 176.870 -0.259 0.000 0.968 22 L CA -0.905 53.615 54.840 -0.533 0.000 0.827 22 L CB 1.958 43.398 42.059 -1.032 0.000 1.317 22 L HN 0.663 nan 8.230 nan 0.000 0.407 23 W N 6.126 127.227 121.300 -0.332 0.000 2.238 23 W HA 0.382 5.042 4.660 0.000 0.000 0.321 23 W C -0.947 175.465 176.519 -0.178 0.000 1.293 23 W CA -0.573 56.650 57.345 -0.204 0.000 1.204 23 W CB 1.263 30.651 29.460 -0.121 0.000 1.167 23 W HN 0.364 nan 8.180 nan 0.000 0.553 24 L N 4.136 125.313 121.223 -0.076 0.000 2.298 24 L HA 0.182 4.522 4.340 0.000 0.000 0.284 24 L C 0.589 177.445 176.870 -0.023 0.000 1.013 24 L CA -0.129 54.673 54.840 -0.063 0.000 0.824 24 L CB 1.527 43.520 42.059 -0.111 0.000 1.221 24 L HN 0.359 nan 8.230 nan 0.000 0.418 25 S N -0.931 114.787 115.700 0.030 0.000 2.701 25 S HA -0.016 4.454 4.470 0.000 0.000 0.242 25 S C 1.358 175.968 174.600 0.016 0.000 1.025 25 S CA 0.110 58.347 58.200 0.063 0.000 1.016 25 S CB 0.591 63.872 63.200 0.135 0.000 0.977 25 S HN 0.771 nan 8.310 nan 0.000 0.546 26 S N 1.544 117.233 115.700 -0.018 0.000 2.524 26 S HA 0.005 4.475 4.470 0.000 0.000 0.216 26 S C 1.433 176.022 174.600 -0.019 0.000 0.987 26 S CA 1.132 59.309 58.200 -0.039 0.000 0.909 26 S CB -0.547 62.606 63.200 -0.079 0.000 0.781 26 S HN 0.790 nan 8.310 nan 0.000 0.521 27 T N -1.279 113.269 114.554 -0.009 0.000 6.974 27 T HA -0.246 4.105 4.350 0.000 0.000 0.287 27 T C 0.218 174.933 174.700 0.024 0.000 2.146 27 T CA 1.657 63.758 62.100 0.003 0.000 3.451 27 T CB -3.124 65.749 68.868 0.008 0.000 1.630 27 T HN 1.312 nan 8.240 nan 0.000 1.173 28 T N -1.193 113.374 114.554 0.022 0.000 2.799 28 T HA 0.847 5.197 4.350 0.000 0.000 0.286 28 T C 1.550 176.294 174.700 0.073 0.000 0.973 28 T CA -0.054 62.079 62.100 0.056 0.000 1.035 28 T CB 1.773 70.670 68.868 0.049 0.000 0.932 28 T HN 0.910 nan 8.240 nan 0.000 0.469 29 A N 2.443 125.328 122.820 0.107 0.000 1.969 29 A HA 0.030 4.350 4.320 0.000 0.000 0.218 29 A C 1.854 179.487 177.584 0.082 0.000 1.169 29 A CA 0.849 52.943 52.037 0.094 0.000 0.635 29 A CB -1.221 17.849 19.000 0.117 0.000 0.810 29 A HN 0.956 nan 8.150 nan 0.000 0.445 30 Y N -0.129 120.174 120.300 0.005 0.000 2.114 30 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 30 Y C 2.419 178.310 175.900 -0.016 0.000 1.143 30 Y CA 2.267 60.366 58.100 -0.002 0.000 1.135 30 Y CB -0.112 38.345 38.460 -0.005 0.000 0.980 30 Y HN 0.216 nan 8.280 nan 0.000 0.499 31 M N -0.694 119.012 119.600 0.177 0.000 2.254 31 M HA -0.059 4.421 4.480 0.000 0.000 0.265 31 M C 2.426 178.723 176.300 -0.004 0.000 1.066 31 M CA 1.328 56.674 55.300 0.077 0.000 1.123 31 M CB -1.822 30.790 32.600 0.021 0.000 1.388 31 M HN 0.387 nan 8.290 nan 0.000 0.425 32 A N 0.217 123.030 122.820 -0.012 0.000 1.883 32 A HA -0.220 4.100 4.320 0.000 0.000 0.217 32 A C 2.193 179.721 177.584 -0.094 0.000 1.186 32 A CA 2.086 54.096 52.037 -0.046 0.000 0.624 32 A CB -0.802 18.185 19.000 -0.022 0.000 0.822 32 A HN 0.578 nan 8.150 nan 0.000 0.444 33 E N -0.171 119.967 120.200 -0.104 0.000 2.077 33 E HA -0.179 4.171 4.350 0.000 0.000 0.193 33 E C 1.886 178.305 176.600 -0.302 0.000 0.989 33 E CA 1.351 57.632 56.400 -0.197 0.000 0.800 33 E CB -0.259 29.360 29.700 -0.135 0.000 0.746 33 E HN 0.664 nan 8.360 nan 0.000 0.452 34 I N 1.037 121.499 120.570 -0.180 0.000 2.163 34 I HA -0.297 3.873 4.170 0.000 0.000 0.243 34 I C 2.628 178.672 176.117 -0.122 0.000 1.085 34 I CA 1.134 62.358 61.300 -0.127 0.000 1.347 34 I CB -0.447 37.546 38.000 -0.012 0.000 1.044 34 I HN 0.211 nan 8.210 nan 0.000 0.408 35 A N 0.791 123.554 122.820 -0.095 0.000 1.940 35 A HA -0.192 4.128 4.320 0.000 0.000 0.219 35 A C 2.537 180.069 177.584 -0.086 0.000 1.176 35 A CA 1.910 53.907 52.037 -0.068 0.000 0.631 35 A CB -0.847 18.099 19.000 -0.089 0.000 0.814 35 A HN 0.457 nan 8.150 nan 0.000 0.446 36 A N -0.236 122.459 122.820 -0.210 0.000 2.019 36 A HA -0.104 4.216 4.320 0.000 0.000 0.219 36 A C 2.347 179.733 177.584 -0.331 0.000 1.164 36 A CA 2.366 54.243 52.037 -0.267 0.000 0.644 36 A CB -1.371 17.357 19.000 -0.453 0.000 0.805 36 A HN 0.855 nan 8.150 nan 0.000 0.449 37 T N -3.507 110.800 114.554 -0.411 0.000 3.007 37 T HA -0.051 4.299 4.350 0.000 0.000 0.270 37 T C 1.827 176.509 174.700 -0.031 0.000 1.107 37 T CA 1.594 63.566 62.100 -0.212 0.000 1.118 37 T CB -0.408 68.371 68.868 -0.148 0.000 0.889 37 T HN 0.235 nan 8.240 nan 0.000 0.506 38 S N 0.755 116.465 115.700 0.018 0.000 2.423 38 S HA 0.261 4.731 4.470 0.000 0.000 0.231 38 S C 1.785 176.406 174.600 0.034 0.000 1.014 38 S CA 0.978 59.223 58.200 0.075 0.000 0.965 38 S CB -0.793 62.547 63.200 0.233 0.000 0.785 38 S HN 1.098 nan 8.310 nan 0.000 0.495 39 G N 0.113 108.962 108.800 0.080 0.000 2.132 39 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 39 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 39 G C -0.089 174.830 174.900 0.031 0.000 1.000 39 G CA -0.177 44.958 45.100 0.058 0.000 0.693 39 G HN 0.453 nan 8.290 nan 0.000 0.515 40 Y N 0.904 121.228 120.300 0.039 0.000 2.652 40 Y HA 0.145 4.695 4.550 0.000 0.000 0.344 40 Y C 1.863 177.835 175.900 0.119 0.000 1.254 40 Y CA 0.670 58.799 58.100 0.048 0.000 1.480 40 Y CB 0.500 38.949 38.460 -0.019 0.000 1.345 40 Y HN 0.151 nan 8.280 nan 0.000 0.617 41 D N 1.241 121.840 120.400 0.332 0.000 2.144 41 D HA -0.130 4.510 4.640 0.000 0.000 0.200 41 D C 0.141 176.778 176.300 0.561 0.000 0.978 41 D CA 1.359 55.602 54.000 0.406 0.000 0.833 41 D CB 0.056 41.125 40.800 0.449 0.000 0.961 41 D HN 0.563 nan 8.370 nan 0.000 0.470 42 W N 0.049 121.532 121.300 0.305 0.000 3.083 42 W HA 0.628 5.288 4.660 0.000 0.000 0.333 42 W C -1.852 174.738 176.519 0.118 0.000 1.217 42 W CA -1.092 56.377 57.345 0.207 0.000 1.170 42 W CB 0.557 30.146 29.460 0.214 0.000 1.437 42 W HN -0.365 nan 8.180 nan 0.000 0.557 43 L N 3.747 125.042 121.223 0.120 0.000 2.406 43 L HA 0.332 4.672 4.340 0.000 0.000 0.272 43 L C -0.408 176.397 176.870 -0.109 0.000 0.980 43 L CA -0.979 53.795 54.840 -0.111 0.000 0.831 43 L CB 2.078 44.090 42.059 -0.079 0.000 1.253 43 L HN 0.311 nan 8.230 nan 0.000 0.406 44 L N 5.519 126.565 121.223 -0.294 0.000 2.268 44 L HA 0.432 4.772 4.340 0.000 0.000 0.289 44 L C -0.217 176.361 176.870 -0.486 0.000 1.064 44 L CA -0.074 54.490 54.840 -0.459 0.000 0.824 44 L CB 0.884 42.310 42.059 -1.055 0.000 1.202 44 L HN 0.565 nan 8.230 nan 0.000 0.433 45 I N 4.895 125.271 120.570 -0.325 0.000 2.347 45 I HA 0.030 4.200 4.170 0.000 0.000 0.294 45 I C 0.230 176.180 176.117 -0.279 0.000 1.090 45 I CA -0.103 61.051 61.300 -0.244 0.000 1.314 45 I CB 0.620 38.528 38.000 -0.152 0.000 1.423 45 I HN 0.501 nan 8.210 nan 0.000 0.503 46 D N 5.890 126.127 120.400 -0.272 0.000 2.453 46 D HA 0.150 4.790 4.640 0.000 0.000 0.223 46 D C 1.166 177.411 176.300 -0.091 0.000 1.183 46 D CA -0.189 53.681 54.000 -0.218 0.000 0.933 46 D CB 1.092 41.824 40.800 -0.114 0.000 1.038 46 D HN 0.652 nan 8.370 nan 0.000 0.513 47 G N 2.868 111.606 108.800 -0.103 0.000 2.920 47 G HA2 -0.117 3.843 3.960 0.000 0.000 0.208 47 G HA3 -0.117 3.843 3.960 0.000 0.000 0.208 47 G C 1.055 175.911 174.900 -0.074 0.000 1.159 47 G CA -0.085 44.971 45.100 -0.074 0.000 0.784 47 G HN 0.511 nan 8.290 nan 0.000 0.535 48 E N -0.561 119.595 120.200 -0.074 0.000 2.079 48 E HA 0.002 4.352 4.350 0.000 0.000 0.191 48 E C 1.226 177.672 176.600 -0.256 0.000 0.961 48 E CA 0.138 56.443 56.400 -0.157 0.000 0.823 48 E CB 0.181 29.793 29.700 -0.146 0.000 0.789 48 E HN 0.403 nan 8.360 nan 0.000 0.459 49 H N -1.028 118.083 119.070 0.069 0.000 2.755 49 H HA 0.412 4.968 4.556 0.000 0.000 0.273 49 H C -0.409 174.955 175.328 0.060 0.000 1.055 49 H CA 0.371 56.464 56.048 0.075 0.000 1.191 49 H CB 1.196 31.023 29.762 0.108 0.000 1.536 49 H HN 0.052 nan 8.280 nan 0.000 0.529 50 A N 1.950 124.837 122.820 0.111 0.000 2.355 50 A HA 0.465 4.785 4.320 0.000 0.000 0.324 50 A C -2.286 175.312 177.584 0.023 0.000 1.117 50 A CA -1.654 50.422 52.037 0.066 0.000 0.785 50 A CB 1.310 20.343 19.000 0.054 0.000 1.254 50 A HN -0.101 nan 8.150 nan 0.000 0.453 51 P HA 0.090 nan 4.420 nan 0.000 0.226 51 P C -0.858 176.440 177.300 -0.004 0.000 1.783 51 P CA -0.162 62.940 63.100 0.003 0.000 0.980 51 P CB -0.391 31.314 31.700 0.008 0.000 1.967 52 N N 1.440 120.132 118.700 -0.013 0.000 2.458 52 N HA 0.111 4.851 4.740 0.000 0.000 0.270 52 N C 0.931 176.425 175.510 -0.026 0.000 1.102 52 N CA 0.285 53.323 53.050 -0.020 0.000 0.967 52 N CB 1.277 39.746 38.487 -0.031 0.000 1.078 52 N HN 0.290 nan 8.380 nan 0.000 0.471 53 T N -0.917 113.622 114.554 -0.026 0.000 2.788 53 T HA 0.176 4.526 4.350 0.000 0.000 0.280 53 T C 1.640 176.311 174.700 -0.049 0.000 0.984 53 T CA -0.625 61.454 62.100 -0.035 0.000 0.972 53 T CB 0.740 69.589 68.868 -0.032 0.000 1.039 53 T HN 0.256 nan 8.240 nan 0.000 0.530 54 I N 0.781 121.320 120.570 -0.052 0.000 2.335 54 I HA -0.128 4.042 4.170 0.000 0.000 0.251 54 I C 2.471 178.540 176.117 -0.081 0.000 1.129 54 I CA 1.488 62.757 61.300 -0.052 0.000 1.402 54 I CB -0.715 37.256 38.000 -0.047 0.000 1.069 54 I HN 0.582 nan 8.210 nan 0.000 0.424 55 Q N 0.159 119.875 119.800 -0.141 0.000 2.079 55 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 55 Q C 1.888 177.613 176.000 -0.458 0.000 0.974 55 Q CA 1.576 57.187 55.803 -0.319 0.000 0.840 55 Q CB -0.457 28.129 28.738 -0.254 0.000 0.898 55 Q HN 0.560 nan 8.270 nan 0.000 0.430 56 D N 0.830 121.122 120.400 -0.181 0.000 2.104 56 D HA -0.141 4.499 4.640 0.000 0.000 0.194 56 D C 2.177 178.451 176.300 -0.043 0.000 0.994 56 D CA 0.869 54.835 54.000 -0.058 0.000 0.830 56 D CB -0.192 40.605 40.800 -0.004 0.000 0.959 56 D HN 0.219 nan 8.370 nan 0.000 0.452 57 L N -0.339 120.856 121.223 -0.046 0.000 2.017 57 L HA -0.212 4.128 4.340 0.000 0.000 0.208 57 L C 2.563 179.437 176.870 0.008 0.000 1.073 57 L CA 1.053 55.879 54.840 -0.023 0.000 0.745 57 L CB -0.618 41.425 42.059 -0.028 0.000 0.894 57 L HN 0.029 nan 8.230 nan 0.000 0.432 58 Y N 0.645 120.862 120.300 -0.139 0.000 2.128 58 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 58 Y C 2.700 178.612 175.900 0.021 0.000 1.154 58 Y CA 1.991 60.040 58.100 -0.085 0.000 1.149 58 Y CB -0.406 37.967 38.460 -0.145 0.000 0.976 58 Y HN 0.224 nan 8.280 nan 0.000 0.505 59 H N -1.443 117.734 119.070 0.180 0.000 2.389 59 H HA -0.153 4.403 4.556 0.000 0.000 0.299 59 H C 2.137 177.481 175.328 0.026 0.000 1.081 59 H CA 1.149 57.260 56.048 0.104 0.000 1.345 59 H CB -0.003 29.827 29.762 0.113 0.000 1.393 59 H HN 0.454 nan 8.280 nan 0.000 0.520 60 Q N 0.478 120.346 119.800 0.114 0.000 2.119 60 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 60 Q C 2.289 178.291 176.000 0.003 0.000 0.972 60 Q CA 0.796 56.626 55.803 0.044 0.000 0.847 60 Q CB 0.131 28.875 28.738 0.009 0.000 0.903 60 Q HN 0.480 nan 8.270 nan 0.000 0.433 61 L N 0.436 121.635 121.223 -0.041 0.000 2.046 61 L HA -0.254 4.086 4.340 0.000 0.000 0.208 61 L C 2.403 179.230 176.870 -0.071 0.000 1.077 61 L CA 1.368 56.160 54.840 -0.080 0.000 0.747 61 L CB -0.468 41.498 42.059 -0.155 0.000 0.896 61 L HN 0.304 nan 8.230 nan 0.000 0.432 62 Q N -0.296 119.450 119.800 -0.090 0.000 2.124 62 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 62 Q C 2.435 178.449 176.000 0.024 0.000 0.977 62 Q CA 1.491 57.269 55.803 -0.042 0.000 0.850 62 Q CB -0.252 28.481 28.738 -0.009 0.000 0.901 62 Q HN 0.571 nan 8.270 nan 0.000 0.429 63 A N 0.885 123.732 122.820 0.045 0.000 1.877 63 A HA -0.145 4.175 4.320 0.000 0.000 0.216 63 A C 2.294 179.965 177.584 0.145 0.000 1.186 63 A CA 1.772 53.852 52.037 0.071 0.000 0.620 63 A CB -0.838 18.187 19.000 0.042 0.000 0.822 63 A HN 0.340 nan 8.150 nan 0.000 0.443 64 V N -2.871 117.112 119.914 0.115 0.000 3.129 64 V HA 0.216 4.336 4.120 0.000 0.000 0.259 64 V C 2.332 178.561 176.094 0.224 0.000 1.116 64 V CA 1.191 63.607 62.300 0.193 0.000 1.127 64 V CB -1.183 30.692 31.823 0.087 0.000 0.742 64 V HN 0.546 nan 8.190 nan 0.000 0.474 65 A N 2.206 125.089 122.820 0.105 0.000 1.915 65 A HA -0.139 4.181 4.320 0.000 0.000 0.220 65 A C 0.973 178.563 177.584 0.011 0.000 1.198 65 A CA 2.427 54.490 52.037 0.044 0.000 0.647 65 A CB -2.089 16.913 19.000 0.005 0.000 0.825 65 A HN 0.728 nan 8.150 nan 0.000 0.456 66 P HA 0.091 nan 4.420 nan 0.000 0.249 66 P C -0.444 176.654 177.300 -0.336 0.000 1.229 66 P CA 0.273 63.233 63.100 -0.233 0.000 0.788 66 P CB -0.088 31.395 31.700 -0.362 0.000 1.072 67 Y N -0.226 120.085 120.300 0.020 0.000 2.432 67 Y HA 0.474 5.024 4.550 0.000 0.000 0.322 67 Y C 2.117 178.044 175.900 0.045 0.000 1.246 67 Y CA -0.495 57.623 58.100 0.031 0.000 1.268 67 Y CB 0.434 38.913 38.460 0.032 0.000 1.276 67 Y HN -0.214 nan 8.280 nan 0.000 0.499 68 A N 0.237 123.192 122.820 0.226 0.000 1.969 68 A HA -0.050 4.270 4.320 0.000 0.000 0.218 68 A C 1.053 178.744 177.584 0.178 0.000 1.169 68 A CA 0.690 52.824 52.037 0.160 0.000 0.635 68 A CB -0.804 18.276 19.000 0.133 0.000 0.810 68 A HN 0.595 nan 8.150 nan 0.000 0.445 69 S N 1.750 117.572 115.700 0.202 0.000 2.544 69 S HA 0.167 4.637 4.470 0.000 0.000 0.290 69 S C -0.066 174.649 174.600 0.193 0.000 1.276 69 S CA -0.069 58.255 58.200 0.207 0.000 1.075 69 S CB 0.276 63.583 63.200 0.179 0.000 0.849 69 S HN 0.457 nan 8.310 nan 0.000 0.494 70 Q N 3.871 123.811 119.800 0.234 0.000 2.274 70 Q HA 0.349 4.689 4.340 0.000 0.000 0.256 70 Q C -2.257 173.818 176.000 0.125 0.000 0.927 70 Q CA -2.347 53.565 55.803 0.182 0.000 0.939 70 Q CB 0.858 29.741 28.738 0.243 0.000 1.201 70 Q HN 0.397 nan 8.270 nan 0.000 0.426 71 P HA 0.272 nan 4.420 nan 0.000 0.282 71 P C -0.711 176.523 177.300 -0.111 0.000 1.249 71 P CA -0.387 62.701 63.100 -0.021 0.000 0.806 71 P CB 1.229 32.907 31.700 -0.036 0.000 0.984 72 V N 3.859 123.697 119.914 -0.128 0.000 2.638 72 V HA 0.373 4.493 4.120 0.000 0.000 0.306 72 V C 0.208 176.183 176.094 -0.199 0.000 1.052 72 V CA -0.653 61.512 62.300 -0.226 0.000 0.885 72 V CB 2.138 33.802 31.823 -0.266 0.000 0.999 72 V HN 0.428 nan 8.190 nan 0.000 0.424 73 I N 4.223 124.676 120.570 -0.196 0.000 2.354 73 I HA 0.518 4.688 4.170 0.000 0.000 0.292 73 I C 0.090 176.096 176.117 -0.185 0.000 0.989 73 I CA -0.516 60.678 61.300 -0.176 0.000 1.188 73 I CB 1.812 39.736 38.000 -0.128 0.000 1.342 73 I HN 0.617 nan 8.210 nan 0.000 0.457 74 R N 8.746 129.124 120.500 -0.202 0.000 2.246 74 R HA 0.439 4.779 4.340 0.000 0.000 0.332 74 R C -2.545 173.683 176.300 -0.119 0.000 0.974 74 R CA -1.378 54.622 56.100 -0.167 0.000 0.837 74 R CB 1.449 31.631 30.300 -0.197 0.000 1.145 74 R HN 0.308 nan 8.270 nan 0.000 0.467 75 P HA 0.013 nan 4.420 nan 0.000 0.277 75 P C 0.665 177.921 177.300 -0.073 0.000 1.271 75 P CA -0.416 62.639 63.100 -0.076 0.000 0.795 75 P CB 0.961 32.623 31.700 -0.063 0.000 1.101 76 V N -0.450 119.422 119.914 -0.070 0.000 2.332 76 V HA -0.172 3.948 4.120 0.000 0.000 0.248 76 V C 1.253 177.304 176.094 -0.070 0.000 1.055 76 V CA 2.154 64.406 62.300 -0.081 0.000 1.038 76 V CB -1.184 30.598 31.823 -0.067 0.000 0.651 76 V HN 0.777 nan 8.190 nan 0.000 0.450 77 E N -1.720 118.449 120.200 -0.051 0.000 2.423 77 E HA 0.497 4.847 4.350 0.000 0.000 0.280 77 E C -0.028 176.553 176.600 -0.031 0.000 1.030 77 E CA -0.333 56.046 56.400 -0.035 0.000 0.812 77 E CB 1.206 30.889 29.700 -0.027 0.000 1.313 77 E HN -0.016 nan 8.360 nan 0.000 0.456 78 G N 1.001 109.787 108.800 -0.022 0.000 3.581 78 G HA2 0.222 4.182 3.960 0.000 0.000 0.255 78 G HA3 0.222 4.182 3.960 0.000 0.000 0.255 78 G C 0.143 175.029 174.900 -0.023 0.000 1.121 78 G CA 0.050 45.136 45.100 -0.023 0.000 1.739 78 G HN 0.480 nan 8.290 nan 0.000 0.646 79 S N -0.616 115.070 115.700 -0.024 0.000 2.617 79 S HA 0.324 4.794 4.470 0.000 0.000 0.269 79 S C 1.342 175.926 174.600 -0.026 0.000 1.292 79 S CA -0.586 57.600 58.200 -0.023 0.000 1.010 79 S CB 2.300 65.488 63.200 -0.021 0.000 0.944 79 S HN 0.288 nan 8.310 nan 0.000 0.536 80 K N 1.428 121.813 120.400 -0.025 0.000 2.015 80 K HA -0.102 4.218 4.320 0.000 0.000 0.216 80 K C -0.692 175.893 176.600 -0.024 0.000 1.052 80 K CA 2.050 58.321 56.287 -0.027 0.000 0.937 80 K CB -1.181 31.305 32.500 -0.022 0.000 0.719 80 K HN 0.616 nan 8.250 nan 0.000 0.446 81 P HA -0.151 nan 4.420 nan 0.000 0.217 81 P C 1.357 178.644 177.300 -0.022 0.000 1.150 81 P CA 1.385 64.474 63.100 -0.018 0.000 0.832 81 P CB -0.027 31.664 31.700 -0.015 0.000 0.787 82 L N -1.128 120.079 121.223 -0.026 0.000 2.109 82 L HA -0.065 4.275 4.340 0.000 0.000 0.207 82 L C 2.784 179.632 176.870 -0.035 0.000 1.086 82 L CA 0.966 55.787 54.840 -0.031 0.000 0.760 82 L CB -0.707 41.331 42.059 -0.034 0.000 0.910 82 L HN -0.148 nan 8.230 nan 0.000 0.437 83 I N 0.209 120.756 120.570 -0.037 0.000 2.179 83 I HA -0.336 3.834 4.170 0.000 0.000 0.242 83 I C 2.731 178.823 176.117 -0.042 0.000 1.088 83 I CA 1.381 62.654 61.300 -0.044 0.000 1.357 83 I CB -0.315 37.657 38.000 -0.048 0.000 1.051 83 I HN 0.270 nan 8.210 nan 0.000 0.409 84 K N 1.021 121.400 120.400 -0.034 0.000 2.020 84 K HA -0.287 4.034 4.320 0.000 0.000 0.212 84 K C 2.142 178.731 176.600 -0.018 0.000 1.050 84 K CA 1.888 58.160 56.287 -0.024 0.000 0.929 84 K CB -0.151 32.342 32.500 -0.012 0.000 0.714 84 K HN 0.355 nan 8.250 nan 0.000 0.443 85 Q N 0.110 119.898 119.800 -0.018 0.000 2.061 85 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 85 Q C 2.240 178.234 176.000 -0.010 0.000 0.984 85 Q CA 2.247 58.041 55.803 -0.015 0.000 0.846 85 Q CB -0.248 28.477 28.738 -0.020 0.000 0.902 85 Q HN 0.467 nan 8.270 nan 0.000 0.421 86 V N -1.933 117.968 119.914 -0.021 0.000 2.548 86 V HA -0.149 3.971 4.120 0.000 0.000 0.249 86 V C 2.043 178.122 176.094 -0.025 0.000 1.055 86 V CA 1.188 63.474 62.300 -0.024 0.000 1.065 86 V CB -0.717 31.080 31.823 -0.044 0.000 0.681 86 V HN 0.224 nan 8.190 nan 0.000 0.462 87 L N 0.164 121.370 121.223 -0.029 0.000 2.056 87 L HA -0.071 4.270 4.340 0.000 0.000 0.207 87 L C 2.574 179.440 176.870 -0.007 0.000 1.078 87 L CA 1.800 56.627 54.840 -0.021 0.000 0.749 87 L CB -0.793 41.245 42.059 -0.035 0.000 0.901 87 L HN 0.274 nan 8.230 nan 0.000 0.433 88 D N 0.540 120.934 120.400 -0.011 0.000 2.178 88 D HA -0.151 4.489 4.640 0.000 0.000 0.201 88 D C 2.047 178.316 176.300 -0.052 0.000 0.980 88 D CA 1.328 55.307 54.000 -0.035 0.000 0.842 88 D CB -0.074 40.713 40.800 -0.020 0.000 0.948 88 D HN 0.514 nan 8.370 nan 0.000 0.472 89 I N -3.257 117.321 120.570 0.013 0.000 3.444 89 I HA 0.190 4.360 4.170 0.000 0.000 0.287 89 I C 1.164 177.261 176.117 -0.032 0.000 1.302 89 I CA 0.751 62.107 61.300 0.093 0.000 1.368 89 I CB -0.238 37.917 38.000 0.258 0.000 1.048 89 I HN 0.009 nan 8.210 nan 0.000 0.487 90 G N 1.511 110.274 108.800 -0.062 0.000 2.130 90 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 90 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 90 G C 0.320 175.186 174.900 -0.057 0.000 0.999 90 G CA -0.118 44.938 45.100 -0.074 0.000 0.686 90 G HN 0.924 nan 8.290 nan 0.000 0.515 91 A N 0.025 122.814 122.820 -0.052 0.000 2.444 91 A HA 0.594 4.914 4.320 0.000 0.000 0.287 91 A C 1.193 178.741 177.584 -0.060 0.000 1.195 91 A CA 0.774 52.772 52.037 -0.065 0.000 0.858 91 A CB 0.186 19.142 19.000 -0.074 0.000 1.117 91 A HN 0.551 nan 8.150 nan 0.000 0.521 92 Q N 1.174 120.938 119.800 -0.060 0.000 2.408 92 Q HA 0.033 4.374 4.340 0.000 0.000 0.205 92 Q C -0.343 175.607 176.000 -0.084 0.000 0.919 92 Q CA 0.763 56.537 55.803 -0.048 0.000 0.932 92 Q CB 0.458 29.183 28.738 -0.021 0.000 1.058 92 Q HN 0.726 nan 8.270 nan 0.000 0.517 93 T N 1.218 115.688 114.554 -0.141 0.000 2.890 93 T HA 0.503 4.853 4.350 0.000 0.000 0.295 93 T C -0.736 173.822 174.700 -0.237 0.000 0.993 93 T CA -0.426 61.537 62.100 -0.229 0.000 0.979 93 T CB 1.105 69.717 68.868 -0.427 0.000 0.967 93 T HN 0.007 nan 8.240 nan 0.000 0.441 94 L N 3.366 124.469 121.223 -0.199 0.000 2.334 94 L HA 0.659 4.999 4.340 0.000 0.000 0.276 94 L C -0.874 175.890 176.870 -0.176 0.000 1.014 94 L CA -1.285 53.454 54.840 -0.168 0.000 0.815 94 L CB 1.829 43.820 42.059 -0.114 0.000 1.268 94 L HN 0.376 nan 8.230 nan 0.000 0.428 95 L N 4.647 125.767 121.223 -0.172 0.000 2.280 95 L HA 0.501 4.841 4.340 0.000 0.000 0.287 95 L C -0.636 176.178 176.870 -0.092 0.000 1.023 95 L CA -0.129 54.628 54.840 -0.140 0.000 0.819 95 L CB 0.915 42.849 42.059 -0.207 0.000 1.212 95 L HN 0.297 nan 8.230 nan 0.000 0.420 96 I N 7.832 128.380 120.570 -0.037 0.000 2.321 96 I HA 0.407 4.577 4.170 0.000 0.000 0.291 96 I C -2.107 174.024 176.117 0.023 0.000 0.998 96 I CA -2.243 59.048 61.300 -0.014 0.000 1.227 96 I CB 1.143 39.140 38.000 -0.006 0.000 1.368 96 I HN 0.446 nan 8.210 nan 0.000 0.466 97 P HA 0.246 nan 4.420 nan 0.000 0.276 97 P C -0.150 177.190 177.300 0.066 0.000 1.244 97 P CA -0.415 62.723 63.100 0.063 0.000 0.801 97 P CB 0.800 32.533 31.700 0.055 0.000 1.006 98 M N -2.037 117.618 119.600 0.092 0.000 2.297 98 M HA -0.148 4.332 4.480 0.000 0.000 0.200 98 M C -0.700 175.638 176.300 0.063 0.000 0.414 98 M CA 0.363 55.709 55.300 0.077 0.000 0.449 98 M CB -2.255 30.381 32.600 0.059 0.000 1.436 98 M HN 0.009 nan 8.290 nan 0.000 0.912 99 V N 1.011 120.971 119.914 0.075 0.000 2.353 99 V HA 0.124 4.244 4.120 0.000 0.000 0.264 99 V C 0.832 176.965 176.094 0.065 0.000 1.049 99 V CA 0.005 62.343 62.300 0.063 0.000 0.896 99 V CB 1.203 33.066 31.823 0.067 0.000 1.025 99 V HN 0.326 nan 8.190 nan 0.000 0.475 100 D N 2.193 122.623 120.400 0.050 0.000 2.392 100 D HA 0.097 4.737 4.640 0.000 0.000 0.206 100 D C 1.045 177.368 176.300 0.038 0.000 1.046 100 D CA 0.713 54.741 54.000 0.046 0.000 0.865 100 D CB 1.001 41.824 40.800 0.039 0.000 0.969 100 D HN 0.697 nan 8.370 nan 0.000 0.509 101 T N -3.384 111.191 114.554 0.033 0.000 2.896 101 T HA 0.643 4.993 4.350 0.000 0.000 0.297 101 T C 1.032 175.748 174.700 0.027 0.000 1.108 101 T CA -0.366 61.750 62.100 0.027 0.000 1.004 101 T CB 2.196 71.076 68.868 0.019 0.000 1.159 101 T HN -0.170 nan 8.240 nan 0.000 0.499 102 A N 0.772 123.607 122.820 0.024 0.000 1.940 102 A HA -0.052 4.268 4.320 0.000 0.000 0.219 102 A C 2.141 179.735 177.584 0.016 0.000 1.176 102 A CA 2.226 54.277 52.037 0.024 0.000 0.631 102 A CB -1.102 17.911 19.000 0.022 0.000 0.814 102 A HN 0.995 nan 8.150 nan 0.000 0.446 103 E N 0.176 120.382 120.200 0.010 0.000 2.051 103 E HA -0.223 4.127 4.350 0.000 0.000 0.192 103 E C 2.099 178.698 176.600 -0.001 0.000 0.991 103 E CA 1.971 58.372 56.400 0.002 0.000 0.799 103 E CB -0.426 29.274 29.700 0.000 0.000 0.748 103 E HN 0.706 nan 8.360 nan 0.000 0.449 104 Q N -0.301 119.502 119.800 0.006 0.000 2.061 104 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 104 Q C 2.225 178.229 176.000 0.007 0.000 0.984 104 Q CA 1.750 57.556 55.803 0.006 0.000 0.846 104 Q CB -0.334 28.413 28.738 0.015 0.000 0.902 104 Q HN 0.424 nan 8.270 nan 0.000 0.421 105 A N 1.170 124.000 122.820 0.017 0.000 1.908 105 A HA -0.224 4.096 4.320 0.000 0.000 0.218 105 A C 1.985 179.575 177.584 0.010 0.000 1.181 105 A CA 1.473 53.523 52.037 0.021 0.000 0.627 105 A CB -0.446 18.575 19.000 0.035 0.000 0.818 105 A HN 0.232 nan 8.150 nan 0.000 0.445 106 R N -0.765 119.736 120.500 0.002 0.000 2.081 106 R HA -0.168 4.172 4.340 0.000 0.000 0.235 106 R C 2.473 178.744 176.300 -0.049 0.000 1.131 106 R CA 1.732 57.820 56.100 -0.020 0.000 0.960 106 R CB -0.353 29.931 30.300 -0.027 0.000 0.856 106 R HN 0.691 nan 8.270 nan 0.000 0.436 107 Q N 0.026 119.802 119.800 -0.040 0.000 2.084 107 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 107 Q C 2.218 178.192 176.000 -0.044 0.000 0.978 107 Q CA 1.416 57.190 55.803 -0.047 0.000 0.844 107 Q CB 0.003 28.722 28.738 -0.032 0.000 0.898 107 Q HN 0.154 nan 8.270 nan 0.000 0.426 108 V N 0.037 119.935 119.914 -0.027 0.000 2.295 108 V HA -0.254 3.866 4.120 0.000 0.000 0.246 108 V C 2.194 178.269 176.094 -0.031 0.000 1.049 108 V CA 1.576 63.861 62.300 -0.025 0.000 1.024 108 V CB -0.484 31.334 31.823 -0.009 0.000 0.648 108 V HN 0.207 nan 8.190 nan 0.000 0.447 109 V N -0.423 119.479 119.914 -0.021 0.000 2.343 109 V HA -0.262 3.858 4.120 0.000 0.000 0.247 109 V C 2.657 178.726 176.094 -0.042 0.000 1.051 109 V CA 2.339 64.635 62.300 -0.006 0.000 1.036 109 V CB -0.793 31.056 31.823 0.044 0.000 0.654 109 V HN 0.619 nan 8.190 nan 0.000 0.451 110 S N 0.064 115.704 115.700 -0.099 0.000 2.383 110 S HA -0.197 4.273 4.470 0.000 0.000 0.229 110 S C 2.103 176.645 174.600 -0.095 0.000 1.030 110 S CA 1.556 59.669 58.200 -0.145 0.000 1.002 110 S CB -0.357 62.742 63.200 -0.168 0.000 0.829 110 S HN 0.627 nan 8.310 nan 0.000 0.467 111 A N 0.524 123.299 122.820 -0.076 0.000 2.019 111 A HA -0.064 4.256 4.320 0.000 0.000 0.219 111 A C 2.311 179.839 177.584 -0.094 0.000 1.164 111 A CA 2.117 54.112 52.037 -0.070 0.000 0.644 111 A CB -1.168 17.799 19.000 -0.055 0.000 0.805 111 A HN 0.778 nan 8.150 nan 0.000 0.449 112 T N -3.246 111.250 114.554 -0.095 0.000 3.081 112 T HA 0.252 4.602 4.350 0.000 0.000 0.250 112 T C 0.755 175.341 174.700 -0.190 0.000 1.100 112 T CA -0.221 61.802 62.100 -0.128 0.000 1.038 112 T CB -0.029 68.788 68.868 -0.086 0.000 0.962 112 T HN 0.394 nan 8.240 nan 0.000 0.516 113 R N 0.288 120.702 120.500 -0.144 0.000 2.637 113 R HA 0.540 4.880 4.340 0.000 0.000 0.291 113 R C -1.163 175.073 176.300 -0.108 0.000 0.963 113 R CA -0.851 55.182 56.100 -0.112 0.000 0.901 113 R CB 1.135 31.496 30.300 0.102 0.000 1.160 113 R HN 0.183 nan 8.270 nan 0.000 0.457 114 Y N 1.838 122.160 120.300 0.037 0.000 2.330 114 Y HA 0.142 4.692 4.550 0.000 0.000 0.341 114 Y C -1.556 174.369 175.900 0.041 0.000 1.278 114 Y CA -1.752 56.367 58.100 0.032 0.000 1.453 114 Y CB -0.241 38.235 38.460 0.026 0.000 1.342 114 Y HN 0.414 nan 8.280 nan 0.000 0.590 115 P HA -0.109 nan 4.420 nan 0.000 0.274 115 P C -1.672 175.702 177.300 0.124 0.000 1.248 115 P CA 0.080 63.256 63.100 0.127 0.000 0.827 115 P CB -0.284 31.470 31.700 0.090 0.000 0.972 116 P HA -0.335 nan 4.420 nan 0.000 0.268 116 P C 1.104 178.489 177.300 0.142 0.000 0.791 116 P CA 1.811 64.973 63.100 0.103 0.000 1.007 116 P CB -1.541 30.216 31.700 0.095 0.000 0.863 117 Y N 0.533 120.847 120.300 0.023 0.000 2.081 117 Y HA -0.041 4.509 4.550 0.000 0.000 0.280 117 Y C 1.855 177.759 175.900 0.008 0.000 1.163 117 Y CA 2.123 60.230 58.100 0.011 0.000 1.135 117 Y CB -0.950 37.511 38.460 0.002 0.000 0.970 117 Y HN 0.181 nan 8.280 nan 0.000 0.498 118 G N -1.492 107.314 108.800 0.010 0.000 3.217 118 G HA2 0.374 4.334 3.960 0.000 0.000 0.213 118 G HA3 0.374 4.334 3.960 0.000 0.000 0.213 118 G C -0.385 174.500 174.900 -0.026 0.000 1.294 118 G CA -0.377 44.669 45.100 -0.090 0.000 0.987 118 G HN 0.170 nan 8.290 nan 0.000 0.584 119 E N -0.719 119.459 120.200 -0.037 0.000 2.603 119 E HA 0.148 4.498 4.350 0.000 0.000 0.211 119 E C 0.655 177.261 176.600 0.010 0.000 0.995 119 E CA -0.404 55.991 56.400 -0.008 0.000 0.990 119 E CB 0.953 30.636 29.700 -0.028 0.000 1.036 119 E HN 0.254 nan 8.360 nan 0.000 0.475 120 R N 1.432 121.925 120.500 -0.012 0.000 2.484 120 R HA 0.102 4.442 4.340 0.000 0.000 0.293 120 R C 0.222 176.623 176.300 0.168 0.000 1.023 120 R CA 0.112 56.194 56.100 -0.029 0.000 1.037 120 R CB 0.385 30.492 30.300 -0.321 0.000 0.951 120 R HN 0.073 nan 8.270 nan 0.000 0.418 121 G N 2.841 111.726 108.800 0.142 0.000 2.432 121 G HA2 0.242 4.202 3.960 0.000 0.000 0.257 121 G HA3 0.242 4.202 3.960 0.000 0.000 0.257 121 G C -0.255 174.818 174.900 0.288 0.000 1.238 121 G CA -0.670 44.532 45.100 0.171 0.000 0.838 121 G HN 0.472 nan 8.290 nan 0.000 0.547 122 V N 1.673 121.703 119.914 0.193 0.000 2.715 122 V HA 0.577 4.697 4.120 0.000 0.000 0.299 122 V C 1.343 177.482 176.094 0.075 0.000 1.054 122 V CA 1.438 63.791 62.300 0.088 0.000 1.077 122 V CB 1.139 32.907 31.823 -0.092 0.000 0.972 122 V HN 1.338 nan 8.190 nan 0.000 0.484 123 G N 2.532 111.368 108.800 0.061 0.000 4.226 123 G HA2 0.040 4.000 3.960 0.000 0.000 0.220 123 G HA3 0.040 4.000 3.960 0.000 0.000 0.220 123 G C 0.827 175.707 174.900 -0.033 0.000 0.817 123 G CA 0.530 45.638 45.100 0.012 0.000 0.879 123 G HN 0.979 nan 8.290 nan 0.000 0.669 124 A N 1.354 124.161 122.820 -0.022 0.000 2.066 124 A HA 0.243 4.563 4.320 0.000 0.000 0.218 124 A C 2.602 179.948 177.584 -0.397 0.000 1.157 124 A CA 2.492 54.406 52.037 -0.204 0.000 0.670 124 A CB -0.547 18.349 19.000 -0.174 0.000 0.804 124 A HN 1.371 nan 8.150 nan 0.000 0.453 125 S N 0.067 115.610 115.700 -0.261 0.000 2.419 125 S HA -0.102 4.368 4.470 0.000 0.000 0.235 125 S C 1.222 175.705 174.600 -0.194 0.000 1.019 125 S CA 1.410 59.467 58.200 -0.237 0.000 0.982 125 S CB -0.888 62.259 63.200 -0.088 0.000 0.789 125 S HN 1.162 nan 8.310 nan 0.000 0.490 126 V N -2.198 117.624 119.914 -0.152 0.000 3.043 126 V HA 0.870 4.990 4.120 0.000 0.000 0.357 126 V C 0.215 176.212 176.094 -0.162 0.000 1.372 126 V CA -0.410 61.849 62.300 -0.068 0.000 1.214 126 V CB -0.791 31.057 31.823 0.042 0.000 1.224 126 V HN 0.654 nan 8.190 nan 0.000 0.507 127 A N 0.508 123.043 122.820 -0.476 0.000 2.470 127 A HA 0.726 5.046 4.320 0.000 0.000 0.271 127 A C 1.063 177.867 177.584 -1.299 0.000 1.269 127 A CA -0.344 51.328 52.037 -0.609 0.000 0.828 127 A CB 1.036 19.875 19.000 -0.269 0.000 1.374 127 A HN 0.191 nan 8.150 nan 0.000 0.454 128 R N -1.001 118.889 120.500 -1.016 0.000 2.105 128 R HA -0.161 4.179 4.340 0.000 0.000 0.239 128 R C 2.033 177.913 176.300 -0.700 0.000 1.135 128 R CA 1.985 57.402 56.100 -1.138 0.000 0.967 128 R CB -0.494 29.627 30.300 -0.299 0.000 0.861 128 R HN 0.796 nan 8.270 nan 0.000 0.442 129 A N 0.461 122.984 122.820 -0.494 0.000 1.917 129 A HA -0.149 4.171 4.320 0.000 0.000 0.219 129 A C 2.024 179.301 177.584 -0.511 0.000 1.182 129 A CA 1.921 53.726 52.037 -0.387 0.000 0.633 129 A CB -0.568 18.244 19.000 -0.314 0.000 0.819 129 A HN 0.494 nan 8.150 nan 0.000 0.448 130 A N -1.963 120.418 122.820 -0.733 0.000 2.460 130 A HA 0.403 4.723 4.320 0.000 0.000 0.258 130 A C 0.634 178.032 177.584 -0.311 0.000 1.300 130 A CA -0.260 51.460 52.037 -0.528 0.000 0.913 130 A CB -0.045 18.590 19.000 -0.609 0.000 1.031 130 A HN 0.291 nan 8.150 nan 0.000 0.512 131 R N -0.766 119.479 120.500 -0.425 0.000 3.225 131 R HA -0.194 4.146 4.340 0.000 0.000 0.245 131 R C -0.621 175.705 176.300 0.043 0.000 0.928 131 R CA 0.736 56.688 56.100 -0.247 0.000 0.632 131 R CB -2.702 27.620 30.300 0.037 0.000 1.038 131 R HN 0.876 nan 8.270 nan 0.000 0.461 132 W N -1.549 119.725 121.300 -0.043 0.000 5.121 132 W HA -0.298 4.362 4.660 0.000 0.000 0.372 132 W C 1.192 177.695 176.519 -0.028 0.000 1.394 132 W CA 1.458 58.784 57.345 -0.031 0.000 0.885 132 W CB -2.150 27.305 29.460 -0.010 0.000 2.520 132 W HN 0.858 nan 8.180 nan 0.000 1.455 133 G N -1.560 107.257 108.800 0.028 0.000 2.194 133 G HA2 -0.370 3.590 3.960 0.000 0.000 0.236 133 G HA3 -0.370 3.590 3.960 0.000 0.000 0.236 133 G C 1.027 175.959 174.900 0.053 0.000 0.987 133 G CA 0.460 45.584 45.100 0.039 0.000 0.635 133 G HN 0.217 nan 8.290 nan 0.000 0.520 134 R N 0.193 120.736 120.500 0.072 0.000 2.148 134 R HA 0.243 4.583 4.340 0.000 0.000 0.223 134 R C 1.426 177.758 176.300 0.054 0.000 1.088 134 R CA 0.662 56.804 56.100 0.070 0.000 0.985 134 R CB -0.152 30.205 30.300 0.094 0.000 0.880 134 R HN 0.464 nan 8.270 nan 0.000 0.451 135 I N 3.055 123.651 120.570 0.043 0.000 2.347 135 I HA 0.033 4.203 4.170 0.000 0.000 0.294 135 I C 0.128 176.296 176.117 0.085 0.000 1.090 135 I CA -0.324 61.019 61.300 0.072 0.000 1.314 135 I CB -0.055 38.014 38.000 0.114 0.000 1.423 135 I HN 0.116 nan 8.210 nan 0.000 0.503 136 E N 5.868 126.110 120.200 0.071 0.000 2.366 136 E HA 0.130 4.480 4.350 0.000 0.000 0.266 136 E C 0.164 176.808 176.600 0.072 0.000 1.051 136 E CA -0.369 56.068 56.400 0.061 0.000 0.884 136 E CB 0.447 30.172 29.700 0.041 0.000 1.006 136 E HN 0.475 nan 8.360 nan 0.000 0.417 137 N N 0.770 119.508 118.700 0.064 0.000 2.727 137 N HA -0.297 4.443 4.740 0.000 0.000 0.249 137 N C 0.282 175.833 175.510 0.068 0.000 1.048 137 N CA 0.453 53.532 53.050 0.049 0.000 0.714 137 N CB -1.503 36.996 38.487 0.020 0.000 0.959 137 N HN 0.582 nan 8.380 nan 0.000 0.544 138 Y N 0.686 120.981 120.300 -0.008 0.000 2.114 138 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 138 Y C 2.108 178.035 175.900 0.045 0.000 1.165 138 Y CA 2.164 60.271 58.100 0.011 0.000 1.148 138 Y CB -0.097 38.364 38.460 0.003 0.000 0.972 138 Y HN 0.331 nan 8.280 nan 0.000 0.504 139 M N -0.372 119.226 119.600 -0.003 0.000 2.202 139 M HA -0.235 4.245 4.480 0.000 0.000 0.262 139 M C 2.327 178.589 176.300 -0.063 0.000 1.063 139 M CA 1.660 56.922 55.300 -0.063 0.000 1.097 139 M CB -0.427 32.096 32.600 -0.129 0.000 1.382 139 M HN 0.486 nan 8.290 nan 0.000 0.413 140 A N -0.412 122.371 122.820 -0.061 0.000 1.970 140 A HA -0.099 4.221 4.320 0.000 0.000 0.216 140 A C 1.994 179.534 177.584 -0.074 0.000 1.170 140 A CA 0.938 52.946 52.037 -0.050 0.000 0.645 140 A CB -0.309 18.674 19.000 -0.028 0.000 0.816 140 A HN 0.525 nan 8.150 nan 0.000 0.447 141 Q N -0.826 118.910 119.800 -0.107 0.000 2.269 141 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 141 Q C 2.039 177.942 176.000 -0.161 0.000 0.946 141 Q CA 0.987 56.726 55.803 -0.107 0.000 0.877 141 Q CB -0.179 28.511 28.738 -0.080 0.000 0.963 141 Q HN 0.471 nan 8.270 nan 0.000 0.472 142 V N 1.923 121.665 119.914 -0.286 0.000 2.295 142 V HA -0.275 3.845 4.120 0.000 0.000 0.246 142 V C 1.565 177.547 176.094 -0.186 0.000 1.049 142 V CA 1.952 64.036 62.300 -0.360 0.000 1.024 142 V CB -0.329 31.096 31.823 -0.662 0.000 0.648 142 V HN 0.365 nan 8.190 nan 0.000 0.447 143 N N 0.421 119.040 118.700 -0.135 0.000 2.166 143 N HA -0.184 4.556 4.740 0.000 0.000 0.186 143 N C 1.554 177.018 175.510 -0.078 0.000 1.019 143 N CA 1.870 54.863 53.050 -0.095 0.000 0.856 143 N CB -0.599 37.843 38.487 -0.074 0.000 0.993 143 N HN 0.735 nan 8.380 nan 0.000 0.426 144 D N -0.373 119.982 120.400 -0.075 0.000 2.264 144 D HA -0.044 4.596 4.640 0.000 0.000 0.208 144 D C 1.368 177.640 176.300 -0.047 0.000 0.966 144 D CA 1.055 55.021 54.000 -0.057 0.000 0.864 144 D CB 0.048 40.818 40.800 -0.050 0.000 0.933 144 D HN 0.264 nan 8.370 nan 0.000 0.499 145 S N -1.147 114.522 115.700 -0.052 0.000 2.539 145 S HA 0.200 4.670 4.470 0.000 0.000 0.221 145 S C 0.653 175.234 174.600 -0.031 0.000 0.987 145 S CA -0.597 57.584 58.200 -0.032 0.000 0.929 145 S CB -0.038 63.148 63.200 -0.023 0.000 0.832 145 S HN 0.104 nan 8.310 nan 0.000 0.492 146 L N 1.962 123.156 121.223 -0.049 0.000 2.305 146 L HA 0.441 4.781 4.340 0.000 0.000 0.281 146 L C -0.285 176.560 176.870 -0.043 0.000 1.085 146 L CA -0.733 54.077 54.840 -0.050 0.000 0.813 146 L CB 1.281 43.299 42.059 -0.068 0.000 1.157 146 L HN 0.337 nan 8.230 nan 0.000 0.436 147 C N 5.850 125.122 119.300 -0.046 0.000 2.301 147 C HA 0.596 5.056 4.460 0.000 0.000 0.323 147 C C -0.406 174.536 174.990 -0.080 0.000 1.265 147 C CA -0.697 58.295 59.018 -0.043 0.000 1.503 147 C CB 0.681 28.430 27.740 0.015 0.000 2.195 147 C HN 0.648 nan 8.230 nan 0.000 0.477 148 L N 7.599 128.784 121.223 -0.064 0.000 2.305 148 L HA 0.738 5.078 4.340 0.000 0.000 0.284 148 L C -1.039 175.801 176.870 -0.050 0.000 1.013 148 L CA -0.089 54.714 54.840 -0.061 0.000 0.819 148 L CB 1.120 43.160 42.059 -0.032 0.000 1.227 148 L HN 0.660 nan 8.230 nan 0.000 0.417 149 L N 6.346 127.533 121.223 -0.060 0.000 2.356 149 L HA 0.757 5.097 4.340 0.000 0.000 0.277 149 L C -0.581 176.338 176.870 0.082 0.000 0.996 149 L CA -1.082 53.763 54.840 0.008 0.000 0.822 149 L CB 1.930 43.926 42.059 -0.105 0.000 1.256 149 L HN 0.474 nan 8.230 nan 0.000 0.413 150 V N 0.092 120.105 119.914 0.165 0.000 2.628 150 V HA 0.540 4.660 4.120 0.000 0.000 0.306 150 V C -0.532 175.708 176.094 0.242 0.000 1.045 150 V CA -0.722 61.668 62.300 0.150 0.000 0.905 150 V CB 1.757 33.645 31.823 0.109 0.000 0.997 150 V HN 0.814 nan 8.190 nan 0.000 0.436 151 Q N 2.347 122.277 119.800 0.217 0.000 2.274 151 Q HA 0.621 4.961 4.340 0.000 0.000 0.256 151 Q C -1.029 175.106 176.000 0.224 0.000 0.927 151 Q CA -0.577 55.410 55.803 0.307 0.000 0.939 151 Q CB 2.262 31.176 28.738 0.293 0.000 1.201 151 Q HN 0.727 nan 8.270 nan 0.000 0.426 152 V N 3.730 123.780 119.914 0.226 0.000 2.328 152 V HA 0.137 4.257 4.120 0.000 0.000 0.278 152 V C 0.235 176.416 176.094 0.145 0.000 1.021 152 V CA -0.092 62.300 62.300 0.153 0.000 0.838 152 V CB 0.832 32.731 31.823 0.127 0.000 0.999 152 V HN 0.943 nan 8.190 nan 0.000 0.447 153 E N 2.957 123.232 120.200 0.125 0.000 2.858 153 E HA 0.241 4.591 4.350 0.000 0.000 0.195 153 E C 0.035 176.688 176.600 0.088 0.000 0.952 153 E CA -0.224 56.245 56.400 0.116 0.000 1.294 153 E CB 0.904 30.693 29.700 0.149 0.000 1.048 153 E HN 0.578 nan 8.360 nan 0.000 0.485 154 S N -0.327 115.418 115.700 0.076 0.000 2.667 154 S HA 0.460 4.930 4.470 0.000 0.000 0.292 154 S C 0.525 175.157 174.600 0.052 0.000 1.126 154 S CA -0.749 57.486 58.200 0.060 0.000 0.881 154 S CB 2.473 65.705 63.200 0.053 0.000 1.132 154 S HN -0.022 nan 8.310 nan 0.000 0.492 155 K N 0.946 121.371 120.400 0.042 0.000 2.057 155 K HA 0.002 4.322 4.320 0.000 0.000 0.207 155 K C 1.882 178.501 176.600 0.032 0.000 1.049 155 K CA 2.420 58.728 56.287 0.036 0.000 0.931 155 K CB -1.302 31.214 32.500 0.026 0.000 0.714 155 K HN 0.723 nan 8.250 nan 0.000 0.440 156 T N 0.503 115.075 114.554 0.030 0.000 2.665 156 T HA -0.204 4.146 4.350 0.000 0.000 0.268 156 T C 1.818 176.539 174.700 0.034 0.000 1.035 156 T CA 1.751 63.868 62.100 0.028 0.000 1.151 156 T CB -0.625 68.260 68.868 0.027 0.000 0.862 156 T HN 0.406 nan 8.240 nan 0.000 0.438 157 A N 1.063 123.909 122.820 0.043 0.000 1.902 157 A HA 0.019 4.339 4.320 0.000 0.000 0.217 157 A C 2.355 179.968 177.584 0.048 0.000 1.181 157 A CA 1.182 53.250 52.037 0.051 0.000 0.623 157 A CB -0.853 18.188 19.000 0.068 0.000 0.818 157 A HN 0.476 nan 8.150 nan 0.000 0.443 158 L N -0.450 120.800 121.223 0.045 0.000 2.046 158 L HA -0.216 4.124 4.340 0.000 0.000 0.208 158 L C 2.135 179.021 176.870 0.028 0.000 1.077 158 L CA 1.554 56.416 54.840 0.037 0.000 0.747 158 L CB -0.783 41.295 42.059 0.033 0.000 0.896 158 L HN 0.334 nan 8.230 nan 0.000 0.432 159 D N 0.133 120.549 120.400 0.026 0.000 2.158 159 D HA -0.171 4.469 4.640 0.000 0.000 0.197 159 D C 1.534 177.846 176.300 0.021 0.000 0.995 159 D CA 1.183 55.195 54.000 0.020 0.000 0.846 159 D CB -0.283 40.528 40.800 0.019 0.000 0.941 159 D HN 0.311 nan 8.370 nan 0.000 0.456 160 N N 0.353 119.069 118.700 0.026 0.000 2.322 160 N HA -0.006 4.734 4.740 0.000 0.000 0.194 160 N C 1.605 177.134 175.510 0.032 0.000 1.126 160 N CA -0.117 52.950 53.050 0.027 0.000 0.845 160 N CB 0.395 38.899 38.487 0.029 0.000 0.976 160 N HN 0.137 nan 8.380 nan 0.000 0.475 161 L N 1.302 122.545 121.223 0.033 0.000 2.042 161 L HA -0.134 4.206 4.340 0.000 0.000 0.210 161 L C 1.405 178.296 176.870 0.035 0.000 1.076 161 L CA 1.880 56.743 54.840 0.038 0.000 0.749 161 L CB -0.380 41.700 42.059 0.035 0.000 0.893 161 L HN -0.009 nan 8.230 nan 0.000 0.432 162 D N -0.429 119.986 120.400 0.026 0.000 2.097 162 D HA -0.198 4.442 4.640 0.000 0.000 0.195 162 D C 2.107 178.423 176.300 0.026 0.000 0.989 162 D CA 1.391 55.405 54.000 0.023 0.000 0.827 162 D CB -0.026 40.784 40.800 0.017 0.000 0.966 162 D HN 0.514 nan 8.370 nan 0.000 0.456 163 E N 0.166 120.382 120.200 0.026 0.000 2.051 163 E HA -0.125 4.225 4.350 0.000 0.000 0.192 163 E C 2.426 179.045 176.600 0.032 0.000 0.991 163 E CA 0.466 56.882 56.400 0.026 0.000 0.799 163 E CB -0.053 29.662 29.700 0.024 0.000 0.748 163 E HN 0.306 nan 8.360 nan 0.000 0.449 164 I N 0.968 121.561 120.570 0.038 0.000 2.179 164 I HA -0.296 3.875 4.170 0.000 0.000 0.242 164 I C 2.380 178.527 176.117 0.050 0.000 1.088 164 I CA 0.960 62.287 61.300 0.046 0.000 1.357 164 I CB -0.201 37.833 38.000 0.055 0.000 1.051 164 I HN 0.118 nan 8.210 nan 0.000 0.409 165 L N 0.186 121.438 121.223 0.049 0.000 2.265 165 L HA -0.220 4.120 4.340 0.000 0.000 0.215 165 L C 1.501 178.396 176.870 0.041 0.000 1.117 165 L CA 1.000 55.870 54.840 0.050 0.000 0.782 165 L CB -0.479 41.608 42.059 0.046 0.000 0.914 165 L HN 0.266 nan 8.230 nan 0.000 0.441 166 D N -0.811 119.611 120.400 0.036 0.000 2.340 166 D HA 0.046 4.687 4.640 0.000 0.000 0.220 166 D C 0.415 176.737 176.300 0.037 0.000 1.039 166 D CA 0.286 54.305 54.000 0.032 0.000 0.866 166 D CB 0.357 41.173 40.800 0.027 0.000 0.913 166 D HN 0.001 nan 8.370 nan 0.000 0.523 167 V N 2.065 122.005 119.914 0.042 0.000 2.470 167 V HA -0.011 4.109 4.120 0.000 0.000 0.276 167 V C 0.563 176.690 176.094 0.056 0.000 1.040 167 V CA -0.609 61.721 62.300 0.050 0.000 1.008 167 V CB 1.081 32.932 31.823 0.047 0.000 0.990 167 V HN 0.018 nan 8.190 nan 0.000 0.477 168 E N 4.630 124.873 120.200 0.072 0.000 2.417 168 E HA 0.375 4.725 4.350 0.000 0.000 0.261 168 E C 1.016 177.671 176.600 0.093 0.000 1.000 168 E CA 0.927 57.370 56.400 0.071 0.000 0.919 168 E CB 0.294 30.044 29.700 0.083 0.000 0.955 168 E HN 0.921 nan 8.360 nan 0.000 0.455 169 G N 3.983 112.814 108.800 0.052 0.000 2.201 169 G HA2 -0.227 3.733 3.960 0.000 0.000 0.212 169 G HA3 -0.227 3.733 3.960 0.000 0.000 0.212 169 G C 0.182 175.101 174.900 0.031 0.000 0.994 169 G CA -0.080 45.049 45.100 0.048 0.000 0.644 169 G HN 0.525 nan 8.290 nan 0.000 0.508 170 I N 2.061 122.653 120.570 0.036 0.000 2.325 170 I HA 0.300 4.470 4.170 0.000 0.000 0.291 170 I C 0.652 176.786 176.117 0.029 0.000 1.019 170 I CA -0.529 60.792 61.300 0.036 0.000 1.302 170 I CB 1.137 39.168 38.000 0.052 0.000 1.401 170 I HN -0.011 nan 8.210 nan 0.000 0.485 171 D N 4.651 125.059 120.400 0.013 0.000 2.301 171 D HA 0.158 4.798 4.640 0.000 0.000 0.206 171 D C 0.752 177.064 176.300 0.019 0.000 0.979 171 D CA 0.508 54.505 54.000 -0.004 0.000 0.874 171 D CB 0.858 41.634 40.800 -0.039 0.000 0.968 171 D HN 0.666 nan 8.370 nan 0.000 0.510 172 G N -0.120 108.717 108.800 0.061 0.000 2.720 172 G HA2 0.467 4.427 3.960 0.000 0.000 0.295 172 G HA3 0.467 4.427 3.960 0.000 0.000 0.295 172 G C -1.582 173.503 174.900 0.309 0.000 1.437 172 G CA -0.409 44.810 45.100 0.198 0.000 0.886 172 G HN -0.078 nan 8.290 nan 0.000 0.509 173 V N 1.132 121.284 119.914 0.398 0.000 2.448 173 V HA 0.618 4.738 4.120 0.000 0.000 0.295 173 V C -1.023 175.320 176.094 0.413 0.000 1.025 173 V CA -0.702 61.809 62.300 0.352 0.000 0.859 173 V CB 1.462 33.410 31.823 0.209 0.000 0.988 173 V HN 0.697 nan 8.190 nan 0.000 0.431 174 F N 5.758 125.864 119.950 0.260 0.000 2.443 174 F HA 0.693 5.220 4.527 0.000 0.000 0.335 174 F C -0.320 175.563 175.800 0.139 0.000 1.104 174 F CA -0.737 57.358 58.000 0.157 0.000 1.013 174 F CB 1.132 40.305 39.000 0.289 0.000 1.136 174 F HN 0.324 nan 8.300 nan 0.000 0.470 175 I N 5.300 125.665 120.570 -0.342 0.000 2.362 175 I HA 0.331 4.501 4.170 0.000 0.000 0.289 175 I C 0.316 176.146 176.117 -0.478 0.000 0.994 175 I CA -0.755 60.455 61.300 -0.149 0.000 1.158 175 I CB 1.354 39.394 38.000 0.067 0.000 1.315 175 I HN 0.796 nan 8.210 nan 0.000 0.451 176 G N 7.595 116.345 108.800 -0.083 0.000 2.356 176 G HA2 0.380 4.340 3.960 0.000 0.000 0.312 176 G HA3 0.380 4.340 3.960 0.000 0.000 0.312 176 G C -1.671 173.153 174.900 -0.125 0.000 1.096 176 G CA -1.095 43.955 45.100 -0.083 0.000 0.950 176 G HN 0.411 nan 8.290 nan 0.000 0.428 177 P HA -0.055 nan 4.420 nan 0.000 0.220 177 P C 1.798 179.089 177.300 -0.016 0.000 1.152 177 P CA 1.130 64.190 63.100 -0.066 0.000 0.812 177 P CB 0.535 32.205 31.700 -0.050 0.000 0.792 178 A N 0.420 123.201 122.820 -0.064 0.000 1.898 178 A HA -0.130 4.190 4.320 0.000 0.000 0.214 178 A C 2.083 179.667 177.584 -0.000 0.000 1.183 178 A CA 1.597 53.614 52.037 -0.032 0.000 0.622 178 A CB -1.225 17.731 19.000 -0.073 0.000 0.824 178 A HN 0.019 nan 8.150 nan 0.000 0.444 179 D N -0.304 120.100 120.400 0.005 0.000 2.117 179 D HA -0.133 4.507 4.640 0.000 0.000 0.197 179 D C 1.861 178.192 176.300 0.052 0.000 0.987 179 D CA 1.264 55.286 54.000 0.037 0.000 0.829 179 D CB -0.313 40.526 40.800 0.064 0.000 0.961 179 D HN 0.315 nan 8.370 nan 0.000 0.460 180 L N 0.557 121.815 121.223 0.058 0.000 2.017 180 L HA -0.113 4.227 4.340 0.000 0.000 0.208 180 L C 2.338 179.260 176.870 0.086 0.000 1.073 180 L CA 1.567 56.451 54.840 0.073 0.000 0.745 180 L CB -0.964 41.143 42.059 0.081 0.000 0.894 180 L HN -0.123 nan 8.230 nan 0.000 0.432 181 S N -0.808 114.946 115.700 0.090 0.000 2.359 181 S HA -0.251 4.219 4.470 0.000 0.000 0.223 181 S C 2.155 176.831 174.600 0.127 0.000 1.039 181 S CA 1.498 59.773 58.200 0.125 0.000 1.042 181 S CB -0.575 62.687 63.200 0.104 0.000 0.915 181 S HN 0.686 nan 8.310 nan 0.000 0.439 182 A N 0.371 123.236 122.820 0.075 0.000 1.873 182 A HA -0.118 4.202 4.320 0.000 0.000 0.218 182 A C 2.433 180.035 177.584 0.030 0.000 1.193 182 A CA 2.386 54.451 52.037 0.046 0.000 0.629 182 A CB -1.538 17.479 19.000 0.029 0.000 0.826 182 A HN 0.577 nan 8.150 nan 0.000 0.447 183 S N -0.786 114.938 115.700 0.039 0.000 2.400 183 S HA -0.040 4.430 4.470 0.000 0.000 0.232 183 S C 1.627 176.239 174.600 0.020 0.000 1.025 183 S CA 1.222 59.439 58.200 0.028 0.000 0.993 183 S CB -0.454 62.770 63.200 0.040 0.000 0.808 183 S HN 0.467 nan 8.310 nan 0.000 0.478 184 L N 0.302 121.557 121.223 0.054 0.000 2.610 184 L HA 0.194 4.535 4.340 0.000 0.000 0.232 184 L C 1.622 178.449 176.870 -0.071 0.000 1.149 184 L CA 0.559 55.440 54.840 0.067 0.000 0.872 184 L CB -0.301 41.874 42.059 0.192 0.000 0.992 184 L HN 0.565 nan 8.230 nan 0.000 0.447 185 G N -0.858 107.851 108.800 -0.152 0.000 2.148 185 G HA2 -0.292 3.668 3.960 0.000 0.000 0.203 185 G HA3 -0.292 3.668 3.960 0.000 0.000 0.203 185 G C -0.152 174.402 174.900 -0.576 0.000 0.993 185 G CA -0.521 44.354 45.100 -0.375 0.000 0.661 185 G HN 0.336 nan 8.290 nan 0.000 0.518 186 Y N 0.572 120.840 120.300 -0.054 0.000 2.658 186 Y HA 0.436 4.986 4.550 0.000 0.000 0.362 186 Y C -2.321 173.565 175.900 -0.023 0.000 1.017 186 Y CA -2.378 55.687 58.100 -0.059 0.000 1.134 186 Y CB 1.392 39.806 38.460 -0.077 0.000 1.144 186 Y HN 0.032 nan 8.280 nan 0.000 0.655 187 P HA 0.055 nan 4.420 nan 0.000 0.271 187 P C 0.311 177.644 177.300 0.056 0.000 1.216 187 P CA 0.455 63.585 63.100 0.049 0.000 0.776 187 P CB 0.792 32.501 31.700 0.015 0.000 0.881 188 D N 0.403 120.828 120.400 0.043 0.000 3.079 188 D HA -0.196 4.444 4.640 0.000 0.000 0.214 188 D C -0.320 176.009 176.300 0.049 0.000 1.145 188 D CA 1.139 55.159 54.000 0.034 0.000 0.958 188 D CB -1.649 39.166 40.800 0.025 0.000 1.117 188 D HN 0.584 nan 8.370 nan 0.000 0.416 189 N N -0.907 117.839 118.700 0.077 0.000 2.726 189 N HA 0.396 5.136 4.740 0.000 0.000 0.253 189 N C 0.742 176.296 175.510 0.074 0.000 1.530 189 N CA 0.410 53.509 53.050 0.080 0.000 0.772 189 N CB 0.449 38.998 38.487 0.105 0.000 1.220 189 N HN 0.054 nan 8.380 nan 0.000 0.508 190 A N 0.563 123.419 122.820 0.060 0.000 2.172 190 A HA 0.043 4.363 4.320 0.000 0.000 0.216 190 A C 1.850 179.464 177.584 0.050 0.000 1.154 190 A CA 1.386 53.461 52.037 0.063 0.000 0.701 190 A CB -0.222 18.825 19.000 0.078 0.000 0.789 190 A HN 0.566 nan 8.150 nan 0.000 0.465 191 G N -1.904 106.919 108.800 0.037 0.000 2.744 191 G HA2 -0.050 3.910 3.960 0.000 0.000 0.211 191 G HA3 -0.050 3.910 3.960 0.000 0.000 0.211 191 G C 0.661 175.547 174.900 -0.023 0.000 1.143 191 G CA -0.034 45.076 45.100 0.016 0.000 0.788 191 G HN 0.667 nan 8.290 nan 0.000 0.534 192 H N 1.262 120.241 119.070 -0.151 0.000 3.004 192 H HA 0.064 4.620 4.556 0.000 0.000 0.316 192 H C -1.295 173.897 175.328 -0.226 0.000 1.014 192 H CA -1.210 54.680 56.048 -0.263 0.000 1.454 192 H CB 1.750 31.144 29.762 -0.614 0.000 1.472 192 H HN -0.037 nan 8.280 nan 0.000 0.571 193 P HA -0.233 nan 4.420 nan 0.000 0.218 193 P C 1.340 178.579 177.300 -0.102 0.000 1.152 193 P CA 1.774 64.732 63.100 -0.238 0.000 0.857 193 P CB 0.155 31.678 31.700 -0.295 0.000 0.787 194 E N -0.431 119.778 120.200 0.015 0.000 2.051 194 E HA -0.162 4.188 4.350 0.000 0.000 0.192 194 E C 1.746 178.340 176.600 -0.010 0.000 0.991 194 E CA 1.443 57.869 56.400 0.044 0.000 0.799 194 E CB -0.419 29.360 29.700 0.133 0.000 0.748 194 E HN -0.032 nan 8.360 nan 0.000 0.449 195 V N 1.454 121.333 119.914 -0.058 0.000 2.295 195 V HA -0.271 3.849 4.120 0.000 0.000 0.246 195 V C 2.571 178.663 176.094 -0.005 0.000 1.049 195 V CA 1.874 64.166 62.300 -0.013 0.000 1.024 195 V CB -0.724 31.093 31.823 -0.010 0.000 0.648 195 V HN 0.328 nan 8.190 nan 0.000 0.447 196 Q N 0.052 119.849 119.800 -0.006 0.000 2.112 196 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 196 Q C 2.388 178.300 176.000 -0.146 0.000 0.987 196 Q CA 1.748 57.559 55.803 0.014 0.000 0.858 196 Q CB -0.479 28.308 28.738 0.081 0.000 0.905 196 Q HN 0.596 nan 8.270 nan 0.000 0.420 197 R N -0.234 120.185 120.500 -0.136 0.000 2.081 197 R HA -0.080 4.260 4.340 0.000 0.000 0.235 197 R C 2.303 178.475 176.300 -0.214 0.000 1.131 197 R CA 0.908 56.892 56.100 -0.194 0.000 0.960 197 R CB -0.176 30.058 30.300 -0.109 0.000 0.856 197 R HN 0.210 nan 8.270 nan 0.000 0.436 198 I N 0.991 121.487 120.570 -0.123 0.000 2.179 198 I HA -0.248 3.922 4.170 0.000 0.000 0.242 198 I C 2.345 178.383 176.117 -0.130 0.000 1.088 198 I CA 1.360 62.605 61.300 -0.092 0.000 1.357 198 I CB -0.926 37.064 38.000 -0.016 0.000 1.051 198 I HN 0.166 nan 8.210 nan 0.000 0.409 199 I N 0.513 121.005 120.570 -0.131 0.000 2.127 199 I HA -0.326 3.844 4.170 0.000 0.000 0.241 199 I C 2.630 178.533 176.117 -0.356 0.000 1.075 199 I CA 1.616 62.835 61.300 -0.135 0.000 1.334 199 I CB -0.413 37.575 38.000 -0.019 0.000 1.040 199 I HN 0.327 nan 8.210 nan 0.000 0.405 200 E N 0.824 120.557 120.200 -0.779 0.000 2.058 200 E HA -0.267 4.083 4.350 0.000 0.000 0.194 200 E C 2.155 178.387 176.600 -0.612 0.000 0.997 200 E CA 2.449 58.109 56.400 -1.233 0.000 0.801 200 E CB -0.033 28.476 29.700 -1.984 0.000 0.746 200 E HN 0.594 nan 8.360 nan 0.000 0.450 201 T N -1.574 112.732 114.554 -0.413 0.000 2.788 201 T HA -0.069 4.281 4.350 0.000 0.000 0.268 201 T C 2.168 176.775 174.700 -0.156 0.000 1.044 201 T CA 1.431 63.387 62.100 -0.239 0.000 1.139 201 T CB -0.283 68.487 68.868 -0.164 0.000 0.867 201 T HN -0.019 nan 8.240 nan 0.000 0.454 202 S N 1.545 117.161 115.700 -0.139 0.000 2.355 202 S HA 0.081 4.551 4.470 0.000 0.000 0.222 202 S C 1.972 176.541 174.600 -0.053 0.000 1.031 202 S CA 1.142 59.301 58.200 -0.067 0.000 0.993 202 S CB -0.490 62.689 63.200 -0.036 0.000 0.859 202 S HN 0.484 nan 8.310 nan 0.000 0.453 203 I N 1.509 122.030 120.570 -0.083 0.000 2.163 203 I HA -0.229 3.941 4.170 0.000 0.000 0.243 203 I C 2.652 178.754 176.117 -0.025 0.000 1.085 203 I CA 1.303 62.580 61.300 -0.038 0.000 1.347 203 I CB -0.298 37.692 38.000 -0.017 0.000 1.044 203 I HN 0.179 nan 8.210 nan 0.000 0.408 204 R N 0.367 120.826 120.500 -0.068 0.000 2.081 204 R HA -0.138 4.202 4.340 0.000 0.000 0.235 204 R C 2.447 178.732 176.300 -0.025 0.000 1.131 204 R CA 1.232 57.305 56.100 -0.045 0.000 0.960 204 R CB -0.429 29.820 30.300 -0.085 0.000 0.856 204 R HN 0.361 nan 8.270 nan 0.000 0.436 205 R N 0.550 121.030 120.500 -0.033 0.000 2.091 205 R HA -0.094 4.246 4.340 0.000 0.000 0.238 205 R C 2.320 178.626 176.300 0.011 0.000 1.136 205 R CA 1.427 57.520 56.100 -0.013 0.000 0.959 205 R CB -0.375 29.916 30.300 -0.016 0.000 0.856 205 R HN 0.217 nan 8.270 nan 0.000 0.437 206 I N 0.366 120.949 120.570 0.021 0.000 2.179 206 I HA -0.273 3.897 4.170 0.000 0.000 0.242 206 I C 2.350 178.498 176.117 0.052 0.000 1.088 206 I CA 1.148 62.477 61.300 0.049 0.000 1.357 206 I CB -0.193 37.849 38.000 0.072 0.000 1.051 206 I HN 0.066 nan 8.210 nan 0.000 0.409 207 R N 1.024 121.551 120.500 0.045 0.000 2.081 207 R HA -0.053 4.287 4.340 0.000 0.000 0.235 207 R C 2.330 178.648 176.300 0.030 0.000 1.131 207 R CA 1.517 57.644 56.100 0.044 0.000 0.960 207 R CB -1.178 29.148 30.300 0.044 0.000 0.856 207 R HN 0.381 nan 8.270 nan 0.000 0.436 208 A N 1.246 124.078 122.820 0.020 0.000 2.024 208 A HA -0.048 4.272 4.320 0.000 0.000 0.220 208 A C 2.096 179.690 177.584 0.016 0.000 1.164 208 A CA 1.661 53.706 52.037 0.013 0.000 0.643 208 A CB -0.399 18.604 19.000 0.004 0.000 0.806 208 A HN 0.327 nan 8.150 nan 0.000 0.451 209 A N -1.605 121.228 122.820 0.022 0.000 2.259 209 A HA 0.409 4.729 4.320 0.000 0.000 0.208 209 A C 1.761 179.361 177.584 0.026 0.000 1.201 209 A CA 1.115 53.166 52.037 0.024 0.000 0.824 209 A CB -1.128 17.890 19.000 0.029 0.000 0.838 209 A HN 1.870 nan 8.150 nan 0.000 0.485 210 G N -0.695 108.121 108.800 0.027 0.000 2.155 210 G HA2 -0.244 3.717 3.960 0.000 0.000 0.257 210 G HA3 -0.244 3.717 3.960 0.000 0.000 0.257 210 G C 0.135 175.055 174.900 0.033 0.000 0.983 210 G CA 0.665 45.780 45.100 0.025 0.000 0.676 210 G HN 0.466 nan 8.290 nan 0.000 0.528 211 K N 0.051 120.481 120.400 0.050 0.000 2.166 211 K HA 0.793 5.113 4.320 0.000 0.000 0.245 211 K C 0.549 177.212 176.600 0.104 0.000 0.967 211 K CA -0.090 56.239 56.287 0.070 0.000 0.863 211 K CB 1.617 34.168 32.500 0.085 0.000 1.107 211 K HN 0.618 nan 8.250 nan 0.000 0.436 212 A N 0.765 123.668 122.820 0.138 0.000 2.425 212 A HA 0.507 4.827 4.320 0.000 0.000 0.249 212 A C -0.304 177.523 177.584 0.404 0.000 1.084 212 A CA -0.164 52.024 52.037 0.251 0.000 0.781 212 A CB 0.092 19.219 19.000 0.213 0.000 1.019 212 A HN 0.664 nan 8.150 nan 0.000 0.490 213 A N 1.807 124.823 122.820 0.326 0.000 2.318 213 A HA 0.741 5.061 4.320 0.000 0.000 0.317 213 A C 0.298 177.735 177.584 -0.245 0.000 1.159 213 A CA 0.109 52.225 52.037 0.132 0.000 0.799 213 A CB 0.994 20.034 19.000 0.066 0.000 1.194 213 A HN 1.703 nan 8.150 nan 0.000 0.479 214 G N -0.030 108.361 108.800 -0.683 0.000 2.511 214 G HA2 0.744 4.704 3.960 0.000 0.000 0.318 214 G HA3 0.744 4.704 3.960 0.000 0.000 0.318 214 G C -1.473 173.038 174.900 -0.648 0.000 1.210 214 G CA -0.582 43.736 45.100 -1.302 0.000 0.969 214 G HN 0.799 nan 8.290 nan 0.000 0.484 215 F N -0.323 119.195 119.950 -0.719 0.000 2.688 215 F HA 0.530 5.057 4.527 0.000 0.000 0.308 215 F C -1.726 173.930 175.800 -0.241 0.000 1.117 215 F CA -1.003 56.584 58.000 -0.690 0.000 0.976 215 F CB 2.135 40.956 39.000 -0.298 0.000 1.291 215 F HN 0.491 nan 8.300 nan 0.000 0.439 216 L N 4.730 125.512 121.223 -0.735 0.000 2.298 216 L HA 0.895 5.235 4.340 0.000 0.000 0.284 216 L C -1.208 175.368 176.870 -0.489 0.000 1.013 216 L CA -0.325 54.295 54.840 -0.365 0.000 0.824 216 L CB 1.051 42.836 42.059 -0.456 0.000 1.221 216 L HN 0.677 nan 8.230 nan 0.000 0.418 217 A N 4.637 127.421 122.820 -0.061 0.000 2.409 217 A HA 0.527 4.847 4.320 0.000 0.000 0.300 217 A C 0.658 178.243 177.584 0.002 0.000 1.273 217 A CA -0.032 52.049 52.037 0.073 0.000 0.774 217 A CB 0.888 20.070 19.000 0.303 0.000 1.144 217 A HN 1.175 nan 8.150 nan 0.000 0.472 218 V N 0.002 119.881 119.914 -0.059 0.000 3.041 218 V HA 0.339 4.459 4.120 0.000 0.000 0.260 218 V C 0.965 177.051 176.094 -0.014 0.000 1.105 218 V CA 1.234 63.503 62.300 -0.052 0.000 1.125 218 V CB -0.730 31.039 31.823 -0.089 0.000 0.730 218 V HN 1.142 nan 8.190 nan 0.000 0.479 219 A N 1.096 123.916 122.820 0.002 0.000 2.252 219 A HA 0.702 5.022 4.320 0.000 0.000 0.309 219 A C -1.093 176.496 177.584 0.009 0.000 1.285 219 A CA -1.334 50.706 52.037 0.004 0.000 0.900 219 A CB 0.790 19.792 19.000 0.004 0.000 1.157 219 A HN 0.328 nan 8.150 nan 0.000 0.536 220 P HA -0.164 nan 4.420 nan 0.000 0.217 220 P C 0.571 177.855 177.300 -0.027 0.000 1.148 220 P CA 1.246 64.346 63.100 -0.001 0.000 0.828 220 P CB 0.293 31.993 31.700 -0.001 0.000 0.783 221 D N -1.395 118.982 120.400 -0.038 0.000 2.097 221 D HA -0.156 4.484 4.640 0.000 0.000 0.195 221 D C 1.790 178.024 176.300 -0.110 0.000 0.989 221 D CA 1.208 55.165 54.000 -0.071 0.000 0.827 221 D CB -0.596 40.168 40.800 -0.061 0.000 0.966 221 D HN 0.060 nan 8.370 nan 0.000 0.456 222 M N 0.920 120.476 119.600 -0.073 0.000 2.117 222 M HA -0.043 4.437 4.480 0.000 0.000 0.262 222 M C 1.913 178.145 176.300 -0.113 0.000 1.065 222 M CA 1.323 56.571 55.300 -0.088 0.000 1.114 222 M CB -0.504 32.122 32.600 0.043 0.000 1.361 222 M HN -0.018 nan 8.290 nan 0.000 0.408 223 A N -0.226 122.583 122.820 -0.020 0.000 1.883 223 A HA -0.227 4.093 4.320 0.000 0.000 0.217 223 A C 2.046 179.573 177.584 -0.095 0.000 1.186 223 A CA 1.851 53.888 52.037 -0.001 0.000 0.624 223 A CB -0.853 18.179 19.000 0.054 0.000 0.822 223 A HN 0.646 nan 8.150 nan 0.000 0.444 224 Q N -0.979 118.750 119.800 -0.118 0.000 2.124 224 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 224 Q C 2.150 177.979 176.000 -0.284 0.000 0.977 224 Q CA 1.847 57.558 55.803 -0.153 0.000 0.850 224 Q CB -0.421 28.241 28.738 -0.127 0.000 0.901 224 Q HN 0.788 nan 8.270 nan 0.000 0.429 225 Q N 0.733 120.282 119.800 -0.418 0.000 2.079 225 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 225 Q C 2.346 177.739 176.000 -1.013 0.000 0.974 225 Q CA 1.895 57.216 55.803 -0.804 0.000 0.840 225 Q CB -0.655 27.542 28.738 -0.900 0.000 0.898 225 Q HN 0.585 nan 8.270 nan 0.000 0.430 226 C N -0.979 117.929 119.300 -0.653 0.000 2.440 226 C HA 0.062 4.522 4.460 0.000 0.000 0.278 226 C C 2.434 177.313 174.990 -0.185 0.000 1.295 226 C CA 0.296 59.071 59.018 -0.405 0.000 1.738 226 C CB -1.329 26.090 27.740 -0.535 0.000 1.987 226 C HN 0.523 nan 8.230 nan 0.000 0.492 227 L N 1.836 122.961 121.223 -0.163 0.000 2.046 227 L HA -0.074 4.266 4.340 0.000 0.000 0.208 227 L C 3.263 180.088 176.870 -0.075 0.000 1.077 227 L CA 1.748 56.547 54.840 -0.067 0.000 0.747 227 L CB -0.766 41.266 42.059 -0.043 0.000 0.896 227 L HN 0.435 nan 8.230 nan 0.000 0.432 228 A N -0.785 121.928 122.820 -0.179 0.000 1.940 228 A HA -0.223 4.097 4.320 0.000 0.000 0.219 228 A C 1.896 179.473 177.584 -0.011 0.000 1.176 228 A CA 1.349 53.296 52.037 -0.150 0.000 0.631 228 A CB -0.791 18.044 19.000 -0.276 0.000 0.814 228 A HN 0.552 nan 8.150 nan 0.000 0.446 229 W N -1.273 119.978 121.300 -0.083 0.000 2.699 229 W HA 0.285 4.945 4.660 0.000 0.000 0.249 229 W C 1.626 178.106 176.519 -0.066 0.000 1.280 229 W CA 0.826 58.120 57.345 -0.087 0.000 1.345 229 W CB -0.945 28.436 29.460 -0.132 0.000 1.128 229 W HN 0.639 nan 8.180 nan 0.000 0.642 230 G N -1.100 107.785 108.800 0.142 0.000 2.168 230 G HA2 -0.034 3.926 3.960 0.000 0.000 0.197 230 G HA3 -0.034 3.926 3.960 0.000 0.000 0.197 230 G C 0.418 175.364 174.900 0.076 0.000 0.997 230 G CA -0.351 44.803 45.100 0.090 0.000 0.658 230 G HN 0.390 nan 8.290 nan 0.000 0.513 231 A N 0.685 123.542 122.820 0.063 0.000 2.511 231 A HA 0.533 4.853 4.320 0.000 0.000 0.242 231 A C 1.137 178.774 177.584 0.088 0.000 1.069 231 A CA 1.032 53.095 52.037 0.043 0.000 0.763 231 A CB 0.169 19.168 19.000 -0.001 0.000 1.001 231 A HN 1.175 nan 8.150 nan 0.000 0.498 232 N N 0.559 119.340 118.700 0.136 0.000 2.143 232 N HA 0.124 4.864 4.740 0.000 0.000 0.229 232 N C -0.769 174.946 175.510 0.341 0.000 1.294 232 N CA -0.121 53.046 53.050 0.195 0.000 0.883 232 N CB 0.184 38.756 38.487 0.142 0.000 1.148 232 N HN 0.530 nan 8.380 nan 0.000 0.511 233 F N -0.261 119.815 119.950 0.211 0.000 2.610 233 F HA 0.751 5.278 4.527 0.000 0.000 0.355 233 F C -1.419 174.790 175.800 0.682 0.000 1.140 233 F CA -1.537 56.669 58.000 0.344 0.000 1.037 233 F CB 0.900 39.914 39.000 0.022 0.000 1.287 233 F HN -0.265 nan 8.300 nan 0.000 0.457 234 V N 3.607 123.992 119.914 0.785 0.000 2.444 234 V HA 0.803 4.923 4.120 0.000 0.000 0.294 234 V C 0.150 176.581 176.094 0.561 0.000 1.022 234 V CA -0.891 61.746 62.300 0.562 0.000 0.850 234 V CB 1.330 33.346 31.823 0.322 0.000 0.992 234 V HN 1.051 nan 8.190 nan 0.000 0.426 235 A N 3.938 127.046 122.820 0.479 0.000 2.301 235 A HA 0.637 4.957 4.320 0.000 0.000 0.298 235 A C 0.581 178.237 177.584 0.121 0.000 1.185 235 A CA -0.058 52.067 52.037 0.147 0.000 0.830 235 A CB 1.209 20.357 19.000 0.247 0.000 1.112 235 A HN 1.525 nan 8.150 nan 0.000 0.508 236 V N 0.298 120.262 119.914 0.083 0.000 3.427 236 V HA 0.655 4.775 4.120 0.000 0.000 0.305 236 V C 0.517 176.640 176.094 0.049 0.000 1.412 236 V CA 0.477 62.833 62.300 0.094 0.000 1.086 236 V CB -0.596 31.315 31.823 0.147 0.000 0.964 236 V HN 1.551 nan 8.190 nan 0.000 0.439 237 G N -0.789 108.006 108.800 -0.007 0.000 2.368 237 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 237 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 237 G C -1.885 172.986 174.900 -0.050 0.000 1.467 237 G CA -0.247 44.835 45.100 -0.031 0.000 0.804 237 G HN 0.285 nan 8.290 nan 0.000 0.535 238 V N 1.819 121.709 119.914 -0.040 0.000 2.448 238 V HA 0.305 4.425 4.120 0.000 0.000 0.295 238 V C 1.130 177.234 176.094 0.016 0.000 1.025 238 V CA 0.057 62.363 62.300 0.011 0.000 0.859 238 V CB 1.576 33.377 31.823 -0.036 0.000 0.988 238 V HN 1.015 nan 8.190 nan 0.000 0.431 239 D N 3.620 124.028 120.400 0.013 0.000 2.133 239 D HA -0.259 4.381 4.640 0.000 0.000 0.195 239 D C 1.810 178.141 176.300 0.052 0.000 0.997 239 D CA 2.288 56.291 54.000 0.006 0.000 0.840 239 D CB -0.424 40.355 40.800 -0.034 0.000 0.947 239 D HN 0.660 nan 8.370 nan 0.000 0.452 240 T N -1.524 113.050 114.554 0.034 0.000 2.788 240 T HA -0.138 4.212 4.350 0.000 0.000 0.268 240 T C 2.313 177.079 174.700 0.110 0.000 1.044 240 T CA 1.511 63.636 62.100 0.042 0.000 1.139 240 T CB -0.501 68.369 68.868 0.003 0.000 0.867 240 T HN 0.172 nan 8.240 nan 0.000 0.454 241 M N 0.585 120.226 119.600 0.069 0.000 2.156 241 M HA 0.163 4.643 4.480 0.000 0.000 0.264 241 M C 2.428 178.772 176.300 0.074 0.000 1.067 241 M CA 1.328 56.662 55.300 0.058 0.000 1.131 241 M CB -0.576 32.032 32.600 0.014 0.000 1.368 241 M HN 0.191 nan 8.290 nan 0.000 0.416 242 L N -1.137 120.132 121.223 0.076 0.000 2.042 242 L HA -0.244 4.097 4.340 0.000 0.000 0.210 242 L C 2.624 179.559 176.870 0.108 0.000 1.076 242 L CA 1.558 56.445 54.840 0.078 0.000 0.749 242 L CB -0.967 41.137 42.059 0.074 0.000 0.893 242 L HN 0.257 nan 8.230 nan 0.000 0.432 243 Y N 0.732 121.040 120.300 0.013 0.000 2.070 243 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 243 Y C 2.902 178.811 175.900 0.015 0.000 1.148 243 Y CA 2.130 60.239 58.100 0.016 0.000 1.125 243 Y CB -0.239 38.230 38.460 0.015 0.000 0.975 243 Y HN 0.029 nan 8.280 nan 0.000 0.492 244 S N 0.268 116.088 115.700 0.201 0.000 2.368 244 S HA -0.204 4.266 4.470 0.000 0.000 0.225 244 S C 1.516 176.116 174.600 0.001 0.000 1.030 244 S CA 1.469 59.722 58.200 0.089 0.000 0.999 244 S CB -0.477 62.795 63.200 0.120 0.000 0.844 244 S HN 0.549 nan 8.310 nan 0.000 0.459 245 D N 1.568 121.978 120.400 0.016 0.000 2.123 245 D HA -0.027 4.613 4.640 0.000 0.000 0.196 245 D C 2.111 178.396 176.300 -0.026 0.000 0.992 245 D CA 1.254 55.253 54.000 -0.001 0.000 0.833 245 D CB -0.477 40.330 40.800 0.010 0.000 0.954 245 D HN 0.383 nan 8.370 nan 0.000 0.455 246 A N 0.367 123.159 122.820 -0.047 0.000 1.873 246 A HA -0.132 4.188 4.320 0.000 0.000 0.215 246 A C 2.173 179.699 177.584 -0.096 0.000 1.186 246 A CA 0.928 52.926 52.037 -0.064 0.000 0.616 246 A CB -0.771 18.185 19.000 -0.073 0.000 0.823 246 A HN 0.145 nan 8.150 nan 0.000 0.442 247 L N 0.428 121.544 121.223 -0.178 0.000 2.013 247 L HA -0.249 4.091 4.340 0.000 0.000 0.212 247 L C 2.045 178.876 176.870 -0.065 0.000 1.073 247 L CA 2.299 57.041 54.840 -0.164 0.000 0.753 247 L CB -0.750 41.155 42.059 -0.257 0.000 0.890 247 L HN 0.363 nan 8.230 nan 0.000 0.432 248 D N -1.151 119.223 120.400 -0.043 0.000 2.117 248 D HA -0.197 4.443 4.640 0.000 0.000 0.197 248 D C 2.284 178.582 176.300 -0.003 0.000 0.987 248 D CA 1.013 55.006 54.000 -0.012 0.000 0.829 248 D CB -0.159 40.638 40.800 -0.006 0.000 0.961 248 D HN 0.429 nan 8.370 nan 0.000 0.460 249 Q N -0.136 119.657 119.800 -0.011 0.000 2.084 249 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 249 Q C 2.196 178.199 176.000 0.005 0.000 0.978 249 Q CA 1.177 56.975 55.803 -0.009 0.000 0.844 249 Q CB 0.056 28.786 28.738 -0.013 0.000 0.898 249 Q HN -0.014 nan 8.270 nan 0.000 0.426 250 R N 0.728 121.242 120.500 0.024 0.000 2.073 250 R HA -0.144 4.196 4.340 0.000 0.000 0.234 250 R C 1.940 178.353 176.300 0.189 0.000 1.134 250 R CA 1.182 57.336 56.100 0.091 0.000 0.952 250 R CB -0.788 29.559 30.300 0.079 0.000 0.850 250 R HN 0.279 nan 8.270 nan 0.000 0.433 251 L N 0.364 121.667 121.223 0.134 0.000 2.083 251 L HA 0.056 4.397 4.340 0.000 0.000 0.209 251 L C 2.051 179.018 176.870 0.162 0.000 1.083 251 L CA 2.205 57.151 54.840 0.177 0.000 0.752 251 L CB -0.969 41.137 42.059 0.078 0.000 0.899 251 L HN 0.268 nan 8.230 nan 0.000 0.433 252 A N -0.668 122.187 122.820 0.060 0.000 2.024 252 A HA -0.224 4.096 4.320 0.000 0.000 0.220 252 A C 2.203 179.748 177.584 -0.065 0.000 1.164 252 A CA 1.948 53.988 52.037 0.005 0.000 0.643 252 A CB -0.674 18.317 19.000 -0.015 0.000 0.806 252 A HN 0.583 nan 8.150 nan 0.000 0.451 253 M N -1.970 117.534 119.600 -0.161 0.000 2.549 253 M HA -0.008 4.472 4.480 0.000 0.000 0.260 253 M C 0.535 176.413 176.300 -0.704 0.000 1.076 253 M CA 1.116 56.129 55.300 -0.479 0.000 1.090 253 M CB -0.135 32.032 32.600 -0.721 0.000 1.418 253 M HN 0.474 nan 8.290 nan 0.000 0.486 254 F N -0.752 119.192 119.950 -0.011 0.000 2.706 254 F HA 0.252 4.779 4.527 0.000 0.000 0.313 254 F C 0.385 176.181 175.800 -0.008 0.000 1.096 254 F CA -0.263 57.731 58.000 -0.009 0.000 1.219 254 F CB 0.557 39.551 39.000 -0.010 0.000 1.051 254 F HN -0.266 nan 8.300 nan 0.000 0.568 255 K N 1.279 121.738 120.400 0.099 0.000 2.527 255 K HA 0.443 4.763 4.320 0.000 0.000 0.240 255 K C 0.184 176.798 176.600 0.022 0.000 0.989 255 K CA -0.068 56.258 56.287 0.065 0.000 0.985 255 K CB 1.381 33.919 32.500 0.063 0.000 1.221 255 K HN 0.027 nan 8.250 nan 0.000 0.458 256 S N 0.000 115.711 115.700 0.019 0.000 2.498 256 S HA 0.000 4.470 4.470 0.000 0.000 0.327 256 S CA 0.000 58.201 58.200 0.002 0.000 1.107 256 S CB 0.000 63.203 63.200 0.004 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517