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 2xnh_1_A DATA FIRST_RESID 7 DATA SEQUENCE EPFFVKFLKS SDNSKCFFKA LESIKEFQSE EYLQIITEEE ALKIKENDRS DATA SEQUENCE LYICDPFSGV VFDHLKKLGC RIVGPQVVIF CXHHQRCVPR AEHPVYNXVX DATA SEQUENCE SDVTISCTSL EKEKREEVHK YVQXXGGRVY RDLNVSVTHL IAGEVGSKKY DATA SEQUENCE LVAANLKKPI LLPSWIKTLW EKSQEKKITR YTDINXEDFK CPIFLGCIIC DATA SEQUENCE VTGLCGLDRK EVQQLTVKHG GQYXGQLKXN ECTHLIVQEP KGQKYECAKR DATA SEQUENCE WNVHCVTTQW FFDSIEKGFC QDESIYKTEP R 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.692 176.600 0.154 0.000 1.382 7 E CA 0.000 56.474 56.400 0.123 0.000 0.976 7 E CB 0.000 29.821 29.700 0.202 0.000 0.812 8 P HA 0.086 nan 4.420 nan 0.000 0.268 8 P C -0.777 176.314 177.300 -0.350 0.000 1.208 8 P CA 0.511 63.289 63.100 -0.536 0.000 0.777 8 P CB 0.122 31.124 31.700 -1.165 0.000 0.875 9 F N -1.242 118.432 119.950 -0.461 0.000 2.601 9 F HA 0.595 5.122 4.527 -0.000 0.000 0.309 9 F C -1.205 174.467 175.800 -0.213 0.000 1.089 9 F CA -1.573 56.282 58.000 -0.241 0.000 0.940 9 F CB 0.673 39.646 39.000 -0.044 0.000 1.273 9 F HN 0.014 nan 8.300 nan 0.000 0.450 10 F N 2.468 122.540 119.950 0.204 0.000 2.438 10 F HA 0.601 5.128 4.527 -0.000 0.000 0.356 10 F C 0.087 175.962 175.800 0.125 0.000 1.099 10 F CA -0.501 57.603 58.000 0.175 0.000 1.185 10 F CB 1.228 40.317 39.000 0.148 0.000 1.115 10 F HN 0.353 nan 8.300 nan 0.000 0.526 11 V N 2.866 122.910 119.914 0.217 0.000 2.914 11 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 11 V C -0.664 175.460 176.094 0.050 0.000 1.084 11 V CA -1.437 60.929 62.300 0.110 0.000 0.963 11 V CB 2.403 34.312 31.823 0.144 0.000 1.025 11 V HN 0.554 nan 8.190 nan 0.000 0.432 12 K N 2.013 122.360 120.400 -0.089 0.000 2.507 12 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 12 K C -1.681 174.926 176.600 0.012 0.000 0.943 12 K CA -0.274 56.005 56.287 -0.015 0.000 0.808 12 K CB 2.084 34.487 32.500 -0.163 0.000 1.142 12 K HN 0.486 nan 8.250 nan 0.000 0.426 13 F N 2.420 122.419 119.950 0.081 0.000 2.394 13 F HA 0.304 4.831 4.527 -0.000 0.000 0.340 13 F C 0.087 176.068 175.800 0.302 0.000 1.105 13 F CA -0.890 57.205 58.000 0.158 0.000 1.124 13 F CB 0.886 39.904 39.000 0.029 0.000 1.145 13 F HN 0.258 nan 8.300 nan 0.000 0.505 14 L N 5.456 127.001 121.223 0.537 0.000 2.262 14 L HA 0.361 4.701 4.340 -0.000 0.000 0.288 14 L C -0.712 176.285 176.870 0.213 0.000 1.035 14 L CA -0.273 54.777 54.840 0.350 0.000 0.820 14 L CB 0.301 42.518 42.059 0.264 0.000 1.204 14 L HN 0.427 nan 8.230 nan 0.000 0.424 15 K N 3.821 124.293 120.400 0.119 0.000 2.234 15 K HA 0.507 4.827 4.320 -0.000 0.000 0.277 15 K C -0.328 176.232 176.600 -0.067 0.000 1.038 15 K CA -0.350 55.879 56.287 -0.097 0.000 0.888 15 K CB 1.218 33.733 32.500 0.025 0.000 1.091 15 K HN 0.808 nan 8.250 nan 0.000 0.467 16 S N 0.174 115.788 115.700 -0.143 0.000 2.801 16 S HA 0.248 4.718 4.470 -0.000 0.000 0.312 16 S C 1.161 175.737 174.600 -0.038 0.000 1.112 16 S CA -0.614 57.554 58.200 -0.053 0.000 0.943 16 S CB 1.197 64.379 63.200 -0.029 0.000 1.269 16 S HN 0.532 nan 8.310 nan 0.000 0.558 17 S N 0.344 116.043 115.700 -0.002 0.000 2.406 17 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 17 S C 1.378 175.994 174.600 0.027 0.000 1.030 17 S CA 1.076 59.288 58.200 0.020 0.000 0.958 17 S CB -1.102 62.112 63.200 0.023 0.000 0.811 17 S HN 0.872 nan 8.310 nan 0.000 0.489 18 D N 3.613 124.023 120.400 0.017 0.000 2.117 18 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 18 D C 0.763 177.089 176.300 0.043 0.000 0.982 18 D CA 0.732 54.750 54.000 0.031 0.000 0.828 18 D CB -0.935 39.883 40.800 0.030 0.000 0.967 18 D HN 0.553 nan 8.370 nan 0.000 0.464 19 N N 0.286 118.978 118.700 -0.014 0.000 2.492 19 N HA 0.121 4.861 4.740 -0.000 0.000 0.260 19 N C -0.504 175.111 175.510 0.176 0.000 1.215 19 N CA -0.048 52.973 53.050 -0.048 0.000 0.923 19 N CB 1.436 39.696 38.487 -0.378 0.000 1.092 19 N HN 0.257 nan 8.380 nan 0.000 0.448 20 S N -0.253 115.715 115.700 0.447 0.000 2.645 20 S HA 0.155 4.625 4.470 -0.000 0.000 0.268 20 S C 0.363 175.213 174.600 0.416 0.000 1.110 20 S CA -0.578 57.787 58.200 0.275 0.000 0.823 20 S CB 0.579 63.870 63.200 0.152 0.000 1.091 20 S HN 0.750 nan 8.310 nan 0.000 0.466 21 K N 0.110 120.667 120.400 0.261 0.000 2.044 21 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 21 K C 1.711 178.453 176.600 0.236 0.000 1.045 21 K CA 1.443 57.862 56.287 0.221 0.000 0.951 21 K CB -0.856 31.720 32.500 0.128 0.000 0.738 21 K HN 0.441 nan 8.250 nan 0.000 0.443 22 C N 0.572 119.988 119.300 0.192 0.000 2.492 22 C HA 0.146 4.606 4.460 -0.000 0.000 0.279 22 C C 2.386 177.489 174.990 0.189 0.000 1.335 22 C CA -0.374 58.734 59.018 0.150 0.000 1.734 22 C CB -1.001 26.784 27.740 0.074 0.000 2.027 22 C HN 0.509 nan 8.230 nan 0.000 0.496 23 F N 1.371 121.353 119.950 0.053 0.000 2.115 23 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 23 F C 1.807 177.562 175.800 -0.074 0.000 1.092 23 F CA 1.998 59.995 58.000 -0.006 0.000 1.245 23 F CB -0.323 38.574 39.000 -0.171 0.000 0.995 23 F HN 0.198 nan 8.300 nan 0.000 0.481 24 F N 0.176 120.331 119.950 0.343 0.000 2.367 24 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 24 F C 2.221 178.042 175.800 0.034 0.000 1.094 24 F CA 1.058 59.160 58.000 0.171 0.000 1.409 24 F CB -0.714 38.394 39.000 0.180 0.000 1.064 24 F HN -0.141 nan 8.300 nan 0.000 0.528 25 K N 1.127 121.651 120.400 0.208 0.000 2.097 25 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 25 K C 2.081 178.713 176.600 0.053 0.000 1.049 25 K CA 1.418 57.769 56.287 0.107 0.000 0.933 25 K CB -0.562 31.991 32.500 0.088 0.000 0.717 25 K HN 0.122 nan 8.250 nan 0.000 0.442 26 A N 0.721 123.565 122.820 0.041 0.000 1.855 26 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 26 A C 2.226 179.782 177.584 -0.046 0.000 1.191 26 A CA 1.448 53.526 52.037 0.069 0.000 0.613 26 A CB -0.831 18.271 19.000 0.169 0.000 0.829 26 A HN 0.313 nan 8.150 nan 0.000 0.442 27 L N -0.389 120.578 121.223 -0.428 0.000 1.991 27 L HA -0.295 4.045 4.340 -0.000 0.000 0.221 27 L C 2.866 179.561 176.870 -0.292 0.000 1.079 27 L CA 1.906 56.280 54.840 -0.777 0.000 0.778 27 L CB -0.572 41.075 42.059 -0.687 0.000 0.893 27 L HN 0.428 nan 8.230 nan 0.000 0.437 28 E N -0.118 120.011 120.200 -0.118 0.000 2.023 28 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 28 E C 2.257 178.851 176.600 -0.010 0.000 1.003 28 E CA 1.665 58.042 56.400 -0.038 0.000 0.809 28 E CB -0.721 28.984 29.700 0.009 0.000 0.755 28 E HN 0.589 nan 8.360 nan 0.000 0.449 29 S N 1.198 116.905 115.700 0.012 0.000 2.389 29 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 29 S C 2.188 176.833 174.600 0.075 0.000 1.052 29 S CA 1.583 59.807 58.200 0.041 0.000 1.053 29 S CB -0.751 62.474 63.200 0.041 0.000 0.886 29 S HN 0.244 nan 8.310 nan 0.000 0.456 30 I N 1.529 122.142 120.570 0.072 0.000 2.353 30 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 30 I C 2.680 178.855 176.117 0.096 0.000 1.119 30 I CA 1.197 62.569 61.300 0.119 0.000 1.417 30 I CB -0.363 37.719 38.000 0.136 0.000 1.078 30 I HN 0.314 nan 8.210 nan 0.000 0.421 31 K N 0.834 121.246 120.400 0.021 0.000 2.152 31 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 31 K C 1.799 178.413 176.600 0.023 0.000 1.048 31 K CA 1.386 57.675 56.287 0.002 0.000 0.933 31 K CB -0.105 32.379 32.500 -0.028 0.000 0.721 31 K HN 0.184 nan 8.250 nan 0.000 0.447 32 E N -0.386 119.845 120.200 0.052 0.000 2.427 32 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 32 E C 1.166 177.826 176.600 0.101 0.000 1.028 32 E CA 0.467 56.902 56.400 0.059 0.000 0.864 32 E CB 0.021 29.758 29.700 0.061 0.000 0.813 32 E HN 0.238 nan 8.360 nan 0.000 0.514 33 F N 0.673 120.600 119.950 -0.038 0.000 2.437 33 F HA 0.183 4.710 4.527 -0.000 0.000 0.288 33 F C 0.459 176.207 175.800 -0.086 0.000 1.085 33 F CA 0.395 58.366 58.000 -0.048 0.000 1.430 33 F CB 0.513 39.492 39.000 -0.035 0.000 1.120 33 F HN -0.117 nan 8.300 nan 0.000 0.556 34 Q N -0.730 118.965 119.800 -0.176 0.000 2.590 34 Q HA 0.399 4.739 4.340 -0.000 0.000 0.295 34 Q C -1.000 174.956 176.000 -0.073 0.000 0.973 34 Q CA -1.060 54.589 55.803 -0.257 0.000 0.768 34 Q CB 1.377 29.885 28.738 -0.384 0.000 1.479 34 Q HN -0.101 nan 8.270 nan 0.000 0.419 35 S N 0.921 116.618 115.700 -0.005 0.000 2.593 35 S HA -0.027 4.443 4.470 -0.000 0.000 0.269 35 S C 0.738 175.327 174.600 -0.018 0.000 1.334 35 S CA -0.396 57.795 58.200 -0.015 0.000 1.015 35 S CB 0.966 64.141 63.200 -0.041 0.000 0.912 35 S HN 0.735 nan 8.310 nan 0.000 0.541 36 E N 1.267 121.441 120.200 -0.044 0.000 2.401 36 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 36 E C 0.990 177.549 176.600 -0.069 0.000 1.023 36 E CA 0.786 57.164 56.400 -0.036 0.000 0.859 36 E CB -0.016 29.667 29.700 -0.028 0.000 0.780 36 E HN 0.528 nan 8.360 nan 0.000 0.523 37 E N -0.208 119.890 120.200 -0.170 0.000 2.118 37 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 37 E C 1.523 177.942 176.600 -0.302 0.000 0.992 37 E CA 1.005 57.238 56.400 -0.277 0.000 0.804 37 E CB -0.485 28.929 29.700 -0.477 0.000 0.741 37 E HN 0.502 nan 8.360 nan 0.000 0.458 38 Y N -0.226 119.978 120.300 -0.159 0.000 2.490 38 Y HA 0.202 4.752 4.550 -0.000 0.000 0.281 38 Y C 1.071 176.925 175.900 -0.077 0.000 1.174 38 Y CA -0.060 57.859 58.100 -0.301 0.000 1.295 38 Y CB 0.227 38.318 38.460 -0.615 0.000 1.062 38 Y HN -0.071 nan 8.280 nan 0.000 0.522 39 L N 1.262 122.536 121.223 0.086 0.000 2.325 39 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 39 L C -1.175 175.763 176.870 0.113 0.000 1.004 39 L CA -0.575 54.332 54.840 0.112 0.000 0.823 39 L CB 0.987 43.089 42.059 0.072 0.000 1.236 39 L HN -0.099 nan 8.230 nan 0.000 0.415 40 Q N 5.825 125.714 119.800 0.148 0.000 2.375 40 Q HA 0.545 4.885 4.340 -0.000 0.000 0.271 40 Q C -1.098 175.008 176.000 0.177 0.000 1.074 40 Q CA -0.482 55.398 55.803 0.128 0.000 0.808 40 Q CB 3.175 31.974 28.738 0.102 0.000 1.327 40 Q HN 0.658 nan 8.270 nan 0.000 0.441 41 I N 3.063 123.729 120.570 0.159 0.000 2.378 41 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 41 I C -0.187 176.037 176.117 0.178 0.000 0.992 41 I CA -0.676 60.748 61.300 0.207 0.000 1.154 41 I CB 1.318 39.425 38.000 0.177 0.000 1.315 41 I HN 0.368 nan 8.210 nan 0.000 0.448 42 I N 5.033 125.728 120.570 0.209 0.000 2.404 42 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 42 I C 0.587 176.798 176.117 0.156 0.000 0.992 42 I CA -0.560 60.844 61.300 0.174 0.000 1.149 42 I CB 2.232 40.350 38.000 0.197 0.000 1.315 42 I HN 0.570 nan 8.210 nan 0.000 0.446 43 T N 1.157 115.782 114.554 0.118 0.000 2.899 43 T HA 0.179 4.529 4.350 -0.000 0.000 0.295 43 T C 0.938 175.694 174.700 0.092 0.000 1.033 43 T CA -0.457 61.699 62.100 0.094 0.000 1.084 43 T CB 1.250 70.162 68.868 0.073 0.000 0.979 43 T HN 0.639 nan 8.240 nan 0.000 0.532 44 E N 1.365 121.612 120.200 0.078 0.000 2.171 44 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 44 E C 1.946 178.581 176.600 0.058 0.000 0.997 44 E CA 1.764 58.208 56.400 0.074 0.000 0.810 44 E CB -0.008 29.728 29.700 0.059 0.000 0.738 44 E HN 0.844 nan 8.360 nan 0.000 0.467 45 E N 1.219 121.448 120.200 0.048 0.000 2.031 45 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 45 E C 2.025 178.649 176.600 0.041 0.000 0.994 45 E CA 1.103 57.523 56.400 0.033 0.000 0.800 45 E CB -0.179 29.539 29.700 0.030 0.000 0.752 45 E HN 0.304 nan 8.360 nan 0.000 0.447 46 E N 0.915 121.151 120.200 0.060 0.000 2.118 46 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 46 E C 2.121 178.778 176.600 0.095 0.000 0.992 46 E CA 0.967 57.411 56.400 0.073 0.000 0.804 46 E CB -0.189 29.562 29.700 0.086 0.000 0.741 46 E HN 0.292 nan 8.360 nan 0.000 0.458 47 A N 1.156 124.043 122.820 0.111 0.000 1.930 47 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 47 A C 2.179 179.857 177.584 0.157 0.000 1.175 47 A CA 0.943 53.068 52.037 0.146 0.000 0.627 47 A CB -0.545 18.545 19.000 0.150 0.000 0.815 47 A HN 0.132 nan 8.150 nan 0.000 0.443 48 L N -0.868 120.387 121.223 0.054 0.000 2.201 48 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 48 L C 2.378 179.153 176.870 -0.158 0.000 1.105 48 L CA 1.461 56.215 54.840 -0.142 0.000 0.775 48 L CB -0.418 41.555 42.059 -0.144 0.000 0.913 48 L HN 0.353 nan 8.230 nan 0.000 0.440 49 K N 0.418 120.812 120.400 -0.009 0.000 2.155 49 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 49 K C 0.727 177.372 176.600 0.075 0.000 1.052 49 K CA 0.436 56.730 56.287 0.012 0.000 0.948 49 K CB -0.072 32.443 32.500 0.026 0.000 0.728 49 K HN 0.192 nan 8.250 nan 0.000 0.448 50 I N 2.556 123.214 120.570 0.148 0.000 2.828 50 I HA -0.156 4.014 4.170 -0.000 0.000 0.292 50 I C 0.934 177.157 176.117 0.176 0.000 1.206 50 I CA 0.842 62.233 61.300 0.150 0.000 1.420 50 I CB 0.348 38.429 38.000 0.136 0.000 1.368 50 I HN 0.138 nan 8.210 nan 0.000 0.556 51 K N 4.785 125.242 120.400 0.094 0.000 2.374 51 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 51 K C -0.364 176.246 176.600 0.017 0.000 1.040 51 K CA 0.004 56.337 56.287 0.078 0.000 1.085 51 K CB 0.504 33.038 32.500 0.057 0.000 0.873 51 K HN 0.638 nan 8.250 nan 0.000 0.539 52 E N 0.226 120.430 120.200 0.007 0.000 2.266 52 E HA 0.190 4.540 4.350 -0.000 0.000 0.268 52 E C -0.948 175.645 176.600 -0.012 0.000 0.879 52 E CA -1.139 55.257 56.400 -0.007 0.000 0.762 52 E CB 0.816 30.521 29.700 0.008 0.000 1.199 52 E HN -0.195 nan 8.360 nan 0.000 0.422 53 N N 1.853 120.539 118.700 -0.023 0.000 2.402 53 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 53 N C -0.564 174.974 175.510 0.047 0.000 1.167 53 N CA -0.078 52.971 53.050 -0.002 0.000 0.949 53 N CB 0.577 39.045 38.487 -0.031 0.000 1.212 53 N HN 0.512 nan 8.380 nan 0.000 0.493 54 D N 2.720 123.187 120.400 0.112 0.000 2.311 54 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 54 D C 0.511 176.838 176.300 0.044 0.000 0.972 54 D CA 0.731 54.773 54.000 0.070 0.000 0.887 54 D CB 0.070 40.914 40.800 0.075 0.000 0.915 54 D HN 0.638 nan 8.370 nan 0.000 0.497 55 R N -1.541 119.008 120.500 0.081 0.000 3.963 55 R HA -0.145 4.195 4.340 -0.000 0.000 0.394 55 R C 0.082 176.420 176.300 0.065 0.000 1.131 55 R CA 0.549 56.686 56.100 0.061 0.000 1.059 55 R CB -2.502 27.814 30.300 0.028 0.000 1.614 55 R HN 0.102 nan 8.270 nan 0.000 0.546 56 S N 0.328 116.059 115.700 0.051 0.000 2.640 56 S HA 0.418 4.888 4.470 -0.000 0.000 0.262 56 S C 0.141 174.713 174.600 -0.047 0.000 1.232 56 S CA -0.568 57.614 58.200 -0.031 0.000 0.988 56 S CB 0.806 63.879 63.200 -0.211 0.000 1.034 56 S HN 0.232 nan 8.310 nan 0.000 0.569 57 L N 1.742 122.910 121.223 -0.091 0.000 2.276 57 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 57 L C -1.729 175.031 176.870 -0.182 0.000 1.024 57 L CA -0.284 54.530 54.840 -0.042 0.000 0.826 57 L CB -0.183 41.903 42.059 0.045 0.000 1.211 57 L HN 0.509 nan 8.230 nan 0.000 0.422 58 Y N 5.259 125.539 120.300 -0.033 0.000 2.334 58 Y HA 0.583 5.133 4.550 -0.000 0.000 0.328 58 Y C 0.095 175.946 175.900 -0.082 0.000 1.130 58 Y CA -0.508 57.560 58.100 -0.053 0.000 1.163 58 Y CB 1.359 39.786 38.460 -0.055 0.000 1.207 58 Y HN 0.384 nan 8.280 nan 0.000 0.471 59 I N 3.388 123.959 120.570 0.001 0.000 2.410 59 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 59 I C -1.199 175.004 176.117 0.143 0.000 1.009 59 I CA -0.404 60.862 61.300 -0.057 0.000 1.111 59 I CB 1.048 38.750 38.000 -0.497 0.000 1.262 59 I HN 0.556 nan 8.210 nan 0.000 0.443 60 C N 3.626 123.096 119.300 0.284 0.000 2.498 60 C HA 0.273 4.733 4.460 -0.000 0.000 0.316 60 C C 1.180 176.440 174.990 0.449 0.000 1.209 60 C CA -0.609 58.641 59.018 0.388 0.000 1.518 60 C CB 1.645 29.643 27.740 0.429 0.000 2.147 60 C HN 0.796 nan 8.230 nan 0.000 0.483 61 D N 1.579 122.199 120.400 0.365 0.000 2.149 61 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 61 D C -1.888 174.652 176.300 0.401 0.000 0.967 61 D CA 1.161 55.339 54.000 0.296 0.000 0.848 61 D CB -0.411 40.526 40.800 0.229 0.000 0.998 61 D HN 0.474 nan 8.370 nan 0.000 0.474 62 P HA 0.193 nan 4.420 nan 0.000 0.295 62 P C -0.284 177.202 177.300 0.310 0.000 1.354 62 P CA -0.238 63.024 63.100 0.271 0.000 0.814 62 P CB 0.378 32.166 31.700 0.146 0.000 0.935 63 F N 0.830 120.727 119.950 -0.087 0.000 2.805 63 F HA -0.040 4.487 4.527 -0.000 0.000 0.301 63 F C 0.931 175.983 175.800 -1.246 0.000 1.196 63 F CA -0.012 57.585 58.000 -0.671 0.000 1.439 63 F CB 0.308 39.096 39.000 -0.353 0.000 1.117 63 F HN 0.254 nan 8.300 nan 0.000 0.581 64 S N -0.145 115.333 115.700 -0.370 0.000 2.519 64 S HA 0.839 5.309 4.470 -0.000 0.000 0.309 64 S C -0.405 174.161 174.600 -0.057 0.000 1.100 64 S CA -0.390 57.656 58.200 -0.257 0.000 1.059 64 S CB 1.918 65.049 63.200 -0.116 0.000 1.008 64 S HN 0.239 nan 8.310 nan 0.000 0.478 65 G N 1.104 109.926 108.800 0.037 0.000 2.361 65 G HA2 0.356 4.316 3.960 -0.000 0.000 0.299 65 G HA3 0.356 4.316 3.960 -0.000 0.000 0.299 65 G C -0.023 174.968 174.900 0.151 0.000 1.544 65 G CA -0.226 44.936 45.100 0.103 0.000 0.860 65 G HN 0.866 nan 8.290 nan 0.000 0.610 66 V N 0.479 120.457 119.914 0.107 0.000 2.392 66 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 66 V C 2.905 179.073 176.094 0.122 0.000 1.059 66 V CA 2.267 64.624 62.300 0.096 0.000 1.051 66 V CB -0.770 31.086 31.823 0.055 0.000 0.658 66 V HN 0.600 nan 8.190 nan 0.000 0.455 67 V N -0.560 119.435 119.914 0.134 0.000 2.307 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 67 V C 2.135 178.318 176.094 0.149 0.000 1.045 67 V CA 2.272 64.659 62.300 0.144 0.000 1.024 67 V CB -0.810 31.092 31.823 0.131 0.000 0.651 67 V HN 0.545 nan 8.190 nan 0.000 0.449 68 F N 1.926 121.890 119.950 0.022 0.000 2.065 68 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 68 F C 2.099 177.862 175.800 -0.061 0.000 1.112 68 F CA 2.416 60.394 58.000 -0.036 0.000 1.212 68 F CB -0.388 38.600 39.000 -0.021 0.000 0.975 68 F HN 0.218 nan 8.300 nan 0.000 0.476 69 D N -1.019 119.539 120.400 0.263 0.000 2.123 69 D HA -0.256 4.384 4.640 -0.000 0.000 0.196 69 D C 2.225 178.513 176.300 -0.021 0.000 0.992 69 D CA 1.747 55.825 54.000 0.129 0.000 0.833 69 D CB -0.659 40.238 40.800 0.162 0.000 0.954 69 D HN 0.527 nan 8.370 nan 0.000 0.455 70 H N 0.559 119.582 119.070 -0.079 0.000 2.267 70 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 70 H C 2.176 177.382 175.328 -0.203 0.000 1.080 70 H CA 1.129 57.111 56.048 -0.111 0.000 1.278 70 H CB -0.322 29.394 29.762 -0.077 0.000 1.365 70 H HN 0.123 nan 8.280 nan 0.000 0.489 71 L N 0.684 121.614 121.223 -0.489 0.000 2.079 71 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 71 L C 2.938 179.448 176.870 -0.600 0.000 1.081 71 L CA 1.630 56.072 54.840 -0.664 0.000 0.752 71 L CB -0.386 41.307 42.059 -0.609 0.000 0.896 71 L HN 0.302 nan 8.230 nan 0.000 0.433 72 K N 0.591 120.627 120.400 -0.606 0.000 2.062 72 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 72 K C 2.122 178.535 176.600 -0.313 0.000 1.051 72 K CA 1.099 57.068 56.287 -0.530 0.000 0.941 72 K CB 0.107 32.212 32.500 -0.658 0.000 0.719 72 K HN 0.180 nan 8.250 nan 0.000 0.440 73 K N 0.345 120.594 120.400 -0.251 0.000 2.103 73 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 73 K C 1.952 178.450 176.600 -0.171 0.000 1.048 73 K CA 1.080 57.273 56.287 -0.156 0.000 0.930 73 K CB -0.077 32.369 32.500 -0.089 0.000 0.716 73 K HN 0.070 nan 8.250 nan 0.000 0.444 74 L N -0.602 120.465 121.223 -0.259 0.000 2.141 74 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 74 L C 1.575 178.335 176.870 -0.183 0.000 1.094 74 L CA 1.896 56.596 54.840 -0.232 0.000 0.763 74 L CB -0.479 41.376 42.059 -0.339 0.000 0.908 74 L HN 0.520 nan 8.230 nan 0.000 0.437 75 G N -2.837 105.838 108.800 -0.208 0.000 2.168 75 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.197 75 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.197 75 G C 0.452 175.259 174.900 -0.155 0.000 0.997 75 G CA -0.140 44.868 45.100 -0.154 0.000 0.658 75 G HN 0.255 nan 8.290 nan 0.000 0.513 76 C N 0.783 119.945 119.300 -0.231 0.000 2.741 76 C HA 0.397 4.857 4.460 -0.000 0.000 0.403 76 C C 1.420 176.343 174.990 -0.110 0.000 1.282 76 C CA -0.017 58.889 59.018 -0.187 0.000 2.053 76 C CB -0.049 27.388 27.740 -0.505 0.000 2.731 76 C HN 0.518 nan 8.230 nan 0.000 0.680 77 R N 1.916 122.443 120.500 0.044 0.000 2.220 77 R HA 0.488 4.828 4.340 -0.000 0.000 0.340 77 R C -0.708 175.631 176.300 0.065 0.000 1.076 77 R CA 0.275 56.392 56.100 0.028 0.000 0.920 77 R CB 0.112 30.436 30.300 0.040 0.000 1.062 77 R HN 0.574 nan 8.270 nan 0.000 0.469 78 I N 3.869 124.421 120.570 -0.031 0.000 2.433 78 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 78 I C -0.099 176.078 176.117 0.099 0.000 1.001 78 I CA -1.140 60.151 61.300 -0.016 0.000 1.119 78 I CB 1.838 39.689 38.000 -0.249 0.000 1.289 78 I HN 0.270 nan 8.210 nan 0.000 0.438 79 V N 1.897 121.923 119.914 0.188 0.000 3.007 79 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 79 V C 0.032 176.305 176.094 0.299 0.000 1.120 79 V CA -0.629 61.842 62.300 0.285 0.000 0.980 79 V CB 1.481 33.360 31.823 0.092 0.000 1.033 79 V HN 0.781 nan 8.190 nan 0.000 0.429 80 G N 1.666 110.565 108.800 0.165 0.000 2.476 80 G HA2 0.553 4.513 3.960 -0.000 0.000 0.269 80 G HA3 0.553 4.513 3.960 -0.000 0.000 0.269 80 G C -1.705 173.083 174.900 -0.187 0.000 1.195 80 G CA -1.223 43.759 45.100 -0.197 0.000 0.843 80 G HN 0.669 nan 8.290 nan 0.000 0.545 81 P HA -0.168 nan 4.420 nan 0.000 0.217 81 P C 1.729 178.987 177.300 -0.070 0.000 1.151 81 P CA 1.293 64.351 63.100 -0.069 0.000 0.849 81 P CB 0.203 31.911 31.700 0.012 0.000 0.787 82 Q N -0.990 118.721 119.800 -0.149 0.000 2.226 82 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 82 Q C 2.010 178.010 176.000 0.001 0.000 0.975 82 Q CA 1.023 56.782 55.803 -0.073 0.000 0.866 82 Q CB -0.612 28.048 28.738 -0.129 0.000 0.915 82 Q HN 0.155 nan 8.270 nan 0.000 0.440 83 V N -0.049 119.834 119.914 -0.051 0.000 2.295 83 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 83 V C 2.191 178.328 176.094 0.071 0.000 1.049 83 V CA 1.475 63.775 62.300 -0.000 0.000 1.024 83 V CB -0.448 31.353 31.823 -0.037 0.000 0.648 83 V HN 0.192 nan 8.190 nan 0.000 0.447 84 V N 0.072 120.003 119.914 0.028 0.000 2.255 84 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 84 V C 2.215 178.354 176.094 0.076 0.000 1.051 84 V CA 2.370 64.696 62.300 0.043 0.000 1.018 84 V CB -0.593 31.265 31.823 0.058 0.000 0.641 84 V HN 0.434 nan 8.190 nan 0.000 0.445 85 I N -0.679 119.944 120.570 0.087 0.000 2.151 85 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 85 I C 2.369 178.579 176.117 0.155 0.000 1.080 85 I CA 2.217 63.571 61.300 0.091 0.000 1.339 85 I CB -0.486 37.557 38.000 0.072 0.000 1.039 85 I HN 0.332 nan 8.210 nan 0.000 0.409 86 F N 1.449 121.449 119.950 0.082 0.000 2.095 86 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 86 F C 2.021 177.963 175.800 0.236 0.000 1.104 86 F CA 0.703 58.824 58.000 0.201 0.000 1.232 86 F CB -0.171 38.895 39.000 0.111 0.000 0.987 86 F HN 0.059 nan 8.300 nan 0.000 0.475 90 H N 1.914 120.745 119.070 -0.400 0.000 2.551 90 H HA 0.206 4.762 4.556 -0.000 0.000 0.271 90 H C 0.502 175.684 175.328 -0.243 0.000 0.984 90 H CA 0.861 56.649 56.048 -0.433 0.000 1.164 90 H CB 0.541 29.961 29.762 -0.570 0.000 1.437 90 H HN 0.288 nan 8.280 nan 0.000 0.550 91 Q N 0.033 119.776 119.800 -0.095 0.000 2.494 91 Q HA -0.234 4.106 4.340 -0.000 0.000 0.266 91 Q C -0.277 175.714 176.000 -0.016 0.000 1.053 91 Q CA 0.668 56.441 55.803 -0.050 0.000 1.029 91 Q CB -1.291 27.421 28.738 -0.043 0.000 1.423 91 Q HN 0.630 nan 8.270 nan 0.000 0.516 92 R N -0.565 119.929 120.500 -0.009 0.000 2.604 92 R HA 0.661 5.001 4.340 -0.000 0.000 0.287 92 R C 0.303 176.593 176.300 -0.017 0.000 0.970 92 R CA -0.418 55.687 56.100 0.008 0.000 0.946 92 R CB 0.925 31.249 30.300 0.040 0.000 1.127 92 R HN 0.239 nan 8.270 nan 0.000 0.473 93 C N 1.499 120.783 119.300 -0.027 0.000 2.665 93 C HA 0.304 4.763 4.460 -0.000 0.000 0.416 93 C C 1.469 176.388 174.990 -0.118 0.000 1.305 93 C CA -1.200 57.769 59.018 -0.082 0.000 1.903 93 C CB -0.578 27.128 27.740 -0.058 0.000 2.704 93 C HN 0.656 nan 8.230 nan 0.000 0.629 94 V N 0.824 120.588 119.914 -0.249 0.000 2.963 94 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 94 V C -1.444 174.550 176.094 -0.167 0.000 1.077 94 V CA -0.974 61.182 62.300 -0.240 0.000 1.124 94 V CB -0.596 30.965 31.823 -0.437 0.000 0.987 94 V HN 0.965 nan 8.190 nan 0.000 0.487 95 P HA 0.346 nan 4.420 nan 0.000 0.278 95 P C -0.775 176.463 177.300 -0.104 0.000 1.238 95 P CA -0.682 62.362 63.100 -0.095 0.000 0.794 95 P CB 0.537 32.188 31.700 -0.080 0.000 0.955 96 R N 0.949 121.393 120.500 -0.093 0.000 2.296 96 R HA 0.548 4.887 4.340 -0.000 0.000 0.323 96 R C -0.077 176.148 176.300 -0.125 0.000 1.067 96 R CA -0.609 55.438 56.100 -0.087 0.000 0.946 96 R CB -0.034 30.227 30.300 -0.064 0.000 0.991 96 R HN 0.368 nan 8.270 nan 0.000 0.448 97 A N 3.985 126.737 122.820 -0.115 0.000 2.923 97 A HA 0.119 4.439 4.320 -0.000 0.000 0.306 97 A C 0.656 178.143 177.584 -0.163 0.000 1.542 97 A CA -0.702 51.239 52.037 -0.161 0.000 1.225 97 A CB 0.100 19.052 19.000 -0.080 0.000 1.147 97 A HN 0.844 nan 8.150 nan 0.000 0.542 98 E N 1.072 121.139 120.200 -0.222 0.000 2.106 98 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 98 E C 0.230 176.785 176.600 -0.075 0.000 0.984 98 E CA 1.413 57.736 56.400 -0.129 0.000 0.806 98 E CB -0.148 29.502 29.700 -0.084 0.000 0.750 98 E HN 1.005 nan 8.360 nan 0.000 0.458 99 H N -2.056 117.011 119.070 -0.004 0.000 2.622 99 H HA 0.513 5.069 4.556 -0.000 0.000 0.363 99 H C -2.690 172.663 175.328 0.041 0.000 1.151 99 H CA -3.072 52.979 56.048 0.005 0.000 1.184 99 H CB 0.616 30.390 29.762 0.020 0.000 1.643 99 H HN -0.306 nan 8.280 nan 0.000 0.531 100 P HA 0.025 nan 4.420 nan 0.000 0.264 100 P C -0.675 176.932 177.300 0.512 0.000 1.193 100 P CA -0.183 63.037 63.100 0.200 0.000 0.763 100 P CB 0.610 32.296 31.700 -0.023 0.000 0.810 101 V N 4.736 124.935 119.914 0.475 0.000 2.350 101 V HA 0.125 4.245 4.120 -0.000 0.000 0.285 101 V C 0.748 177.086 176.094 0.407 0.000 1.014 101 V CA -0.284 62.259 62.300 0.405 0.000 0.831 101 V CB 0.695 32.623 31.823 0.173 0.000 1.000 101 V HN 0.529 nan 8.190 nan 0.000 0.433 102 Y N 5.385 125.755 120.300 0.117 0.000 2.286 102 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 102 Y C 1.091 176.926 175.900 -0.108 0.000 1.124 102 Y CA 1.561 59.474 58.100 -0.313 0.000 1.178 102 Y CB 0.444 38.571 38.460 -0.554 0.000 1.010 102 Y HN 0.898 nan 8.280 nan 0.000 0.536 108 D N 1.877 122.250 120.400 -0.046 0.000 2.368 108 D HA 0.309 4.949 4.640 -0.000 0.000 0.218 108 D C -0.042 176.210 176.300 -0.081 0.000 1.112 108 D CA 0.376 54.365 54.000 -0.018 0.000 0.834 108 D CB 1.400 42.248 40.800 0.079 0.000 0.953 108 D HN 0.331 nan 8.370 nan 0.000 0.505 109 V N 0.416 120.214 119.914 -0.193 0.000 2.483 109 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 109 V C -0.569 175.450 176.094 -0.125 0.000 1.035 109 V CA -0.052 62.131 62.300 -0.194 0.000 0.896 109 V CB 1.971 33.524 31.823 -0.451 0.000 0.986 109 V HN -0.086 nan 8.190 nan 0.000 0.447 110 T N 8.595 123.098 114.554 -0.086 0.000 2.815 110 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 110 T C -0.112 174.560 174.700 -0.046 0.000 1.000 110 T CA -0.098 61.923 62.100 -0.132 0.000 0.958 110 T CB 0.729 69.400 68.868 -0.328 0.000 0.944 110 T HN 0.860 nan 8.240 nan 0.000 0.442 111 I N 0.061 120.625 120.570 -0.010 0.000 3.062 111 I HA 0.931 5.101 4.170 -0.000 0.000 0.316 111 I C -0.015 176.135 176.117 0.055 0.000 1.041 111 I CA -0.620 60.713 61.300 0.055 0.000 1.069 111 I CB 1.865 39.910 38.000 0.075 0.000 1.300 111 I HN 0.497 nan 8.210 nan 0.000 0.518 112 S N 0.940 116.691 115.700 0.085 0.000 2.618 112 S HA 0.748 5.218 4.470 -0.000 0.000 0.277 112 S C -1.350 173.326 174.600 0.127 0.000 1.138 112 S CA -0.493 57.767 58.200 0.100 0.000 0.844 112 S CB 1.497 64.752 63.200 0.092 0.000 1.127 112 S HN 0.828 nan 8.310 nan 0.000 0.474 113 C N 1.283 120.674 119.300 0.151 0.000 2.712 113 C HA 0.957 5.417 4.460 -0.000 0.000 0.308 113 C C -0.085 174.980 174.990 0.124 0.000 1.201 113 C CA -0.491 58.620 59.018 0.155 0.000 1.554 113 C CB 1.289 29.151 27.740 0.203 0.000 2.117 113 C HN 0.876 nan 8.230 nan 0.000 0.480 114 T N 0.095 114.720 114.554 0.119 0.000 2.932 114 T HA 0.497 4.847 4.350 -0.000 0.000 0.318 114 T C -0.239 174.523 174.700 0.103 0.000 1.265 114 T CA 0.034 62.201 62.100 0.111 0.000 1.036 114 T CB 1.076 70.025 68.868 0.134 0.000 1.209 114 T HN 1.079 nan 8.240 nan 0.000 0.484 115 S N 1.308 117.057 115.700 0.082 0.000 3.682 115 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 115 S C -0.218 174.419 174.600 0.062 0.000 1.034 115 S CA 0.594 58.834 58.200 0.067 0.000 1.084 115 S CB -1.876 61.364 63.200 0.067 0.000 0.903 115 S HN 0.620 nan 8.310 nan 0.000 0.470 116 L N 0.642 121.896 121.223 0.052 0.000 2.354 116 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 116 L C 0.639 177.519 176.870 0.017 0.000 1.005 116 L CA -0.887 53.977 54.840 0.040 0.000 0.819 116 L CB 1.255 43.339 42.059 0.042 0.000 1.311 116 L HN 0.171 nan 8.230 nan 0.000 0.423 117 E N 1.838 122.046 120.200 0.012 0.000 2.452 117 E HA -0.073 4.277 4.350 -0.000 0.000 0.261 117 E C 0.472 177.058 176.600 -0.025 0.000 0.987 117 E CA 0.017 56.415 56.400 -0.003 0.000 0.926 117 E CB 0.955 30.655 29.700 -0.000 0.000 0.934 117 E HN 0.407 nan 8.360 nan 0.000 0.452 118 K N 2.860 123.240 120.400 -0.033 0.000 2.127 118 K HA -0.318 4.002 4.320 -0.000 0.000 0.208 118 K C 1.678 178.230 176.600 -0.079 0.000 1.047 118 K CA 1.920 58.172 56.287 -0.058 0.000 0.927 118 K CB 0.102 32.573 32.500 -0.049 0.000 0.716 118 K HN 0.399 nan 8.250 nan 0.000 0.450 119 E N 0.780 120.945 120.200 -0.058 0.000 2.047 119 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 119 E C 1.826 178.384 176.600 -0.071 0.000 0.987 119 E CA 1.567 57.929 56.400 -0.063 0.000 0.799 119 E CB -0.025 29.650 29.700 -0.041 0.000 0.752 119 E HN 0.200 nan 8.360 nan 0.000 0.449 120 K N 0.536 120.909 120.400 -0.044 0.000 2.057 120 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 120 K C 2.234 178.801 176.600 -0.055 0.000 1.049 120 K CA 1.425 57.697 56.287 -0.025 0.000 0.931 120 K CB -0.194 32.312 32.500 0.011 0.000 0.714 120 K HN -0.032 nan 8.250 nan 0.000 0.440 121 R N 0.939 121.383 120.500 -0.095 0.000 2.094 121 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 121 R C 1.840 177.917 176.300 -0.371 0.000 1.137 121 R CA 2.330 58.310 56.100 -0.199 0.000 0.943 121 R CB -0.309 29.850 30.300 -0.235 0.000 0.850 121 R HN 0.419 nan 8.270 nan 0.000 0.433 122 E N -0.143 119.871 120.200 -0.310 0.000 2.153 122 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 122 E C 1.955 178.422 176.600 -0.222 0.000 0.988 122 E CA 1.193 57.418 56.400 -0.291 0.000 0.811 122 E CB -0.067 29.515 29.700 -0.197 0.000 0.746 122 E HN 0.501 nan 8.360 nan 0.000 0.466 123 E N 0.711 120.793 120.200 -0.196 0.000 2.072 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 123 E C 2.108 178.548 176.600 -0.267 0.000 0.985 123 E CA 0.984 57.221 56.400 -0.271 0.000 0.801 123 E CB 0.187 29.796 29.700 -0.152 0.000 0.750 123 E HN 0.037 nan 8.360 nan 0.000 0.452 124 V N 1.024 120.916 119.914 -0.037 0.000 2.343 124 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 124 V C 2.150 178.306 176.094 0.103 0.000 1.051 124 V CA 2.193 64.559 62.300 0.111 0.000 1.036 124 V CB -0.743 31.177 31.823 0.163 0.000 0.654 124 V HN 0.382 nan 8.190 nan 0.000 0.451 125 H N 0.218 119.221 119.070 -0.112 0.000 2.352 125 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 125 H C 2.251 177.447 175.328 -0.219 0.000 1.097 125 H CA 1.825 57.793 56.048 -0.133 0.000 1.311 125 H CB -0.308 29.383 29.762 -0.118 0.000 1.377 125 H HN 0.361 nan 8.280 nan 0.000 0.504 126 K N -0.204 120.091 120.400 -0.176 0.000 2.057 126 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 126 K C 1.623 177.984 176.600 -0.397 0.000 1.049 126 K CA 1.230 57.319 56.287 -0.330 0.000 0.931 126 K CB -0.083 32.147 32.500 -0.450 0.000 0.714 126 K HN 0.189 nan 8.250 nan 0.000 0.440 127 Y N 0.534 120.620 120.300 -0.355 0.000 2.163 127 Y HA -0.182 4.367 4.550 -0.000 0.000 0.288 127 Y C 2.338 178.062 175.900 -0.293 0.000 1.136 127 Y CA 0.736 58.537 58.100 -0.499 0.000 1.147 127 Y CB -0.769 37.431 38.460 -0.433 0.000 0.987 127 Y HN -0.177 nan 8.280 nan 0.000 0.509 128 V N 0.161 120.052 119.914 -0.040 0.000 2.392 128 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 128 V C 1.288 177.332 176.094 -0.082 0.000 1.059 128 V CA 1.303 63.558 62.300 -0.075 0.000 1.051 128 V CB -0.694 31.078 31.823 -0.085 0.000 0.658 128 V HN 0.398 nan 8.190 nan 0.000 0.455 133 G N -0.131 108.656 108.800 -0.022 0.000 2.521 133 G HA2 0.723 4.683 3.960 -0.000 0.000 0.323 133 G HA3 0.723 4.683 3.960 -0.000 0.000 0.323 133 G C -0.400 174.495 174.900 -0.007 0.000 1.211 133 G CA -0.803 44.263 45.100 -0.056 0.000 0.979 133 G HN 0.275 nan 8.290 nan 0.000 0.490 134 R N -1.560 118.920 120.500 -0.034 0.000 2.919 134 R HA 0.643 4.983 4.340 -0.000 0.000 0.260 134 R C -1.360 174.929 176.300 -0.019 0.000 1.067 134 R CA -0.817 55.290 56.100 0.012 0.000 1.003 134 R CB 2.472 32.794 30.300 0.035 0.000 1.192 134 R HN 0.287 nan 8.270 nan 0.000 0.488 135 V N 1.919 121.850 119.914 0.028 0.000 2.487 135 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 135 V C -1.245 174.987 176.094 0.229 0.000 1.028 135 V CA -0.593 61.681 62.300 -0.042 0.000 0.860 135 V CB 1.326 32.919 31.823 -0.384 0.000 0.991 135 V HN 0.649 nan 8.190 nan 0.000 0.427 136 Y N 4.463 124.712 120.300 -0.086 0.000 2.526 136 Y HA 0.364 4.914 4.550 -0.000 0.000 0.328 136 Y C 1.326 177.218 175.900 -0.014 0.000 0.995 136 Y CA -0.656 57.422 58.100 -0.038 0.000 1.304 136 Y CB 1.486 39.932 38.460 -0.024 0.000 1.096 136 Y HN 0.630 nan 8.280 nan 0.000 0.499 137 R N 1.025 121.556 120.500 0.052 0.000 2.103 137 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 137 R C -0.412 175.924 176.300 0.059 0.000 1.132 137 R CA 1.712 57.849 56.100 0.061 0.000 0.925 137 R CB -0.010 30.310 30.300 0.034 0.000 0.842 137 R HN 0.544 nan 8.270 nan 0.000 0.430 138 D N 0.682 121.096 120.400 0.025 0.000 2.345 138 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 138 D C -0.458 175.886 176.300 0.074 0.000 1.108 138 D CA -0.031 53.989 54.000 0.034 0.000 0.894 138 D CB 1.004 41.805 40.800 0.002 0.000 1.203 138 D HN 0.161 nan 8.370 nan 0.000 0.430 139 L N 3.008 124.267 121.223 0.059 0.000 2.290 139 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 139 L C 0.806 177.709 176.870 0.054 0.000 1.078 139 L CA -0.417 54.458 54.840 0.058 0.000 0.815 139 L CB 0.295 42.368 42.059 0.023 0.000 1.162 139 L HN 0.454 nan 8.230 nan 0.000 0.435 140 N N 1.732 120.473 118.700 0.069 0.000 3.506 140 N HA 0.147 4.887 4.740 -0.000 0.000 0.331 140 N C 0.431 175.953 175.510 0.020 0.000 1.631 140 N CA -0.716 52.362 53.050 0.048 0.000 0.786 140 N CB 0.784 39.315 38.487 0.074 0.000 2.023 140 N HN 0.070 nan 8.380 nan 0.000 0.621 141 V N 0.939 120.860 119.914 0.011 0.000 2.453 141 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 141 V C 2.190 178.260 176.094 -0.040 0.000 1.068 141 V CA 2.467 64.758 62.300 -0.016 0.000 1.070 141 V CB -0.949 30.868 31.823 -0.010 0.000 0.664 141 V HN 0.724 nan 8.190 nan 0.000 0.461 142 S N -1.021 114.655 115.700 -0.039 0.000 2.453 142 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 142 S C 0.840 175.321 174.600 -0.199 0.000 1.005 142 S CA 0.178 58.300 58.200 -0.131 0.000 0.949 142 S CB -0.044 63.044 63.200 -0.185 0.000 0.774 142 S HN 0.340 nan 8.310 nan 0.000 0.510 143 V N 3.310 123.149 119.914 -0.125 0.000 2.521 143 V HA 0.079 4.199 4.120 -0.000 0.000 0.286 143 V C 1.571 177.596 176.094 -0.116 0.000 1.034 143 V CA 0.752 62.986 62.300 -0.109 0.000 1.045 143 V CB 0.933 32.746 31.823 -0.017 0.000 0.974 143 V HN 0.579 nan 8.190 nan 0.000 0.480 144 T N 1.033 115.519 114.554 -0.112 0.000 3.018 144 T HA 0.196 4.546 4.350 -0.000 0.000 0.246 144 T C 0.405 174.842 174.700 -0.439 0.000 1.026 144 T CA 0.219 62.196 62.100 -0.205 0.000 1.081 144 T CB 0.107 68.927 68.868 -0.081 0.000 0.970 144 T HN 0.680 nan 8.240 nan 0.000 0.475 145 H N -0.100 118.928 119.070 -0.070 0.000 2.894 145 H HA 0.696 5.252 4.556 -0.000 0.000 0.367 145 H C -1.732 173.571 175.328 -0.042 0.000 1.144 145 H CA -0.960 55.041 56.048 -0.079 0.000 1.180 145 H CB 1.957 31.675 29.762 -0.073 0.000 1.758 145 H HN 0.152 nan 8.280 nan 0.000 0.541 146 L N 3.440 124.692 121.223 0.048 0.000 2.316 146 L HA 0.424 4.764 4.340 -0.000 0.000 0.280 146 L C -1.279 175.638 176.870 0.080 0.000 1.006 146 L CA -0.599 54.270 54.840 0.049 0.000 0.836 146 L CB 0.522 42.574 42.059 -0.011 0.000 1.221 146 L HN 0.531 nan 8.230 nan 0.000 0.418 147 I N 5.200 125.846 120.570 0.127 0.000 2.379 147 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 147 I C 0.527 176.729 176.117 0.142 0.000 1.063 147 I CA -0.108 61.282 61.300 0.150 0.000 1.351 147 I CB 0.321 38.429 38.000 0.180 0.000 1.410 147 I HN 0.766 nan 8.210 nan 0.000 0.505 148 A N 4.755 127.664 122.820 0.147 0.000 2.330 148 A HA 0.678 4.998 4.320 -0.000 0.000 0.313 148 A C 0.956 178.628 177.584 0.145 0.000 1.124 148 A CA -0.283 51.852 52.037 0.164 0.000 0.774 148 A CB 1.343 20.483 19.000 0.234 0.000 1.198 148 A HN 0.817 nan 8.150 nan 0.000 0.465 149 G N 1.040 109.913 108.800 0.121 0.000 2.453 149 G HA2 0.279 4.239 3.960 -0.000 0.000 0.215 149 G HA3 0.279 4.239 3.960 -0.000 0.000 0.215 149 G C 0.477 175.432 174.900 0.092 0.000 1.147 149 G CA 0.823 45.984 45.100 0.102 0.000 0.802 149 G HN 0.740 nan 8.290 nan 0.000 0.535 150 E N -1.954 118.293 120.200 0.080 0.000 2.415 150 E HA 0.526 4.876 4.350 -0.000 0.000 0.255 150 E C -1.353 175.222 176.600 -0.042 0.000 0.936 150 E CA -0.905 55.520 56.400 0.042 0.000 0.876 150 E CB 2.163 31.886 29.700 0.037 0.000 1.696 150 E HN 0.127 nan 8.360 nan 0.000 0.435 151 V N -2.676 117.133 119.914 -0.175 0.000 2.914 151 V HA 0.904 5.024 4.120 -0.000 0.000 0.314 151 V C 0.301 176.141 176.094 -0.422 0.000 1.084 151 V CA 0.471 62.377 62.300 -0.656 0.000 0.963 151 V CB 1.039 32.470 31.823 -0.654 0.000 1.025 151 V HN 0.941 nan 8.190 nan 0.000 0.432 152 G N 2.167 110.629 108.800 -0.565 0.000 2.797 152 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.195 152 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.195 152 G C 0.511 175.448 174.900 0.062 0.000 1.026 152 G CA 0.431 45.481 45.100 -0.084 0.000 0.759 152 G HN 1.974 nan 8.290 nan 0.000 0.475 153 S N 1.036 116.777 115.700 0.069 0.000 2.580 153 S HA 0.441 4.910 4.470 -0.000 0.000 0.266 153 S C 1.493 176.206 174.600 0.189 0.000 1.354 153 S CA 0.704 58.984 58.200 0.133 0.000 1.008 153 S CB 1.375 64.651 63.200 0.126 0.000 0.898 153 S HN 0.204 nan 8.310 nan 0.000 0.555 154 K N 1.449 121.936 120.400 0.145 0.000 2.057 154 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 154 K C 2.068 178.743 176.600 0.125 0.000 1.049 154 K CA 1.668 58.034 56.287 0.132 0.000 0.931 154 K CB -0.654 31.902 32.500 0.095 0.000 0.714 154 K HN 0.759 nan 8.250 nan 0.000 0.440 155 K N 0.113 120.584 120.400 0.118 0.000 2.032 155 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 155 K C 2.261 178.920 176.600 0.097 0.000 1.048 155 K CA 1.447 57.789 56.287 0.092 0.000 0.927 155 K CB -0.319 32.237 32.500 0.094 0.000 0.712 155 K HN 0.122 nan 8.250 nan 0.000 0.441 156 Y N 1.096 121.410 120.300 0.023 0.000 2.165 156 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 156 Y C 1.627 177.502 175.900 -0.043 0.000 1.155 156 Y CA 1.590 59.693 58.100 0.005 0.000 1.164 156 Y CB -0.038 38.451 38.460 0.049 0.000 0.978 156 Y HN 0.024 nan 8.280 nan 0.000 0.513 157 L N -1.217 120.118 121.223 0.185 0.000 2.072 157 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 157 L C 2.346 179.157 176.870 -0.099 0.000 1.079 157 L CA 0.873 55.757 54.840 0.074 0.000 0.752 157 L CB -0.623 41.568 42.059 0.220 0.000 0.906 157 L HN 0.108 nan 8.230 nan 0.000 0.436 158 V N 0.139 120.026 119.914 -0.045 0.000 2.407 158 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 158 V C 2.734 178.741 176.094 -0.145 0.000 1.055 158 V CA 1.798 64.059 62.300 -0.066 0.000 1.049 158 V CB -0.907 30.904 31.823 -0.019 0.000 0.662 158 V HN 0.475 nan 8.190 nan 0.000 0.455 159 A N 0.049 122.755 122.820 -0.190 0.000 1.898 159 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 159 A C 2.425 179.784 177.584 -0.374 0.000 1.181 159 A CA 1.933 53.825 52.037 -0.243 0.000 0.620 159 A CB -0.761 18.101 19.000 -0.231 0.000 0.819 159 A HN 0.559 nan 8.150 nan 0.000 0.442 160 A N 0.130 122.590 122.820 -0.599 0.000 1.972 160 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 160 A C 1.890 179.081 177.584 -0.654 0.000 1.169 160 A CA 1.892 53.388 52.037 -0.902 0.000 0.635 160 A CB -0.610 17.277 19.000 -1.855 0.000 0.810 160 A HN 0.540 nan 8.150 nan 0.000 0.446 161 N N 0.249 118.695 118.700 -0.423 0.000 2.106 161 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 161 N C 1.384 176.803 175.510 -0.151 0.000 1.029 161 N CA 1.155 54.084 53.050 -0.201 0.000 0.848 161 N CB -0.485 37.944 38.487 -0.096 0.000 1.007 161 N HN 0.476 nan 8.380 nan 0.000 0.423 162 L N 0.548 121.677 121.223 -0.157 0.000 2.633 162 L HA 0.037 4.377 4.340 -0.000 0.000 0.235 162 L C 0.549 177.334 176.870 -0.141 0.000 1.163 162 L CA 0.238 55.004 54.840 -0.122 0.000 0.859 162 L CB -0.432 41.561 42.059 -0.110 0.000 0.973 162 L HN 0.265 nan 8.230 nan 0.000 0.451 163 K N 1.306 121.593 120.400 -0.190 0.000 3.150 163 K HA -0.183 4.137 4.320 -0.000 0.000 0.267 163 K C -0.463 176.030 176.600 -0.178 0.000 1.028 163 K CA 0.567 56.745 56.287 -0.181 0.000 0.753 163 K CB -0.748 31.683 32.500 -0.115 0.000 1.288 163 K HN 0.293 nan 8.250 nan 0.000 0.473 164 K N 0.675 120.948 120.400 -0.212 0.000 2.110 164 K HA 0.339 4.659 4.320 -0.000 0.000 0.263 164 K C -2.472 173.995 176.600 -0.222 0.000 0.975 164 K CA -2.159 54.000 56.287 -0.213 0.000 0.895 164 K CB 1.073 33.453 32.500 -0.201 0.000 1.060 164 K HN -0.066 nan 8.250 nan 0.000 0.448 165 P HA 0.008 nan 4.420 nan 0.000 0.261 165 P C -0.763 176.445 177.300 -0.154 0.000 1.203 165 P CA 0.477 63.465 63.100 -0.186 0.000 0.767 165 P CB 0.161 31.744 31.700 -0.195 0.000 0.785 166 I N 5.068 125.554 120.570 -0.141 0.000 2.307 166 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 166 I C 0.272 176.365 176.117 -0.039 0.000 1.054 166 I CA -0.323 60.920 61.300 -0.094 0.000 1.218 166 I CB 0.216 38.131 38.000 -0.142 0.000 1.398 166 I HN 0.106 nan 8.210 nan 0.000 0.475 167 L N 5.915 127.119 121.223 -0.032 0.000 2.313 167 L HA 0.596 4.935 4.340 -0.000 0.000 0.268 167 L C -0.116 176.823 176.870 0.115 0.000 1.010 167 L CA -0.978 53.854 54.840 -0.014 0.000 0.814 167 L CB 1.622 43.536 42.059 -0.242 0.000 1.304 167 L HN 0.374 nan 8.230 nan 0.000 0.441 168 L N 1.172 122.511 121.223 0.193 0.000 2.421 168 L HA 0.251 4.591 4.340 -0.000 0.000 0.263 168 L C -1.485 175.536 176.870 0.252 0.000 1.122 168 L CA -1.507 53.467 54.840 0.223 0.000 0.804 168 L CB 0.874 43.082 42.059 0.249 0.000 1.150 168 L HN 0.361 nan 8.230 nan 0.000 0.457 169 P HA -0.104 nan 4.420 nan 0.000 0.221 169 P C 1.340 178.739 177.300 0.165 0.000 1.145 169 P CA 0.926 64.133 63.100 0.178 0.000 0.795 169 P CB 0.258 32.043 31.700 0.142 0.000 0.775 170 S N -1.746 114.081 115.700 0.213 0.000 2.399 170 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 170 S C 1.511 176.161 174.600 0.083 0.000 1.022 170 S CA 0.851 59.182 58.200 0.219 0.000 0.983 170 S CB -1.053 62.365 63.200 0.364 0.000 0.803 170 S HN 0.312 nan 8.310 nan 0.000 0.480 171 W N 2.598 123.766 121.300 -0.219 0.000 2.338 171 W HA -0.132 4.528 4.660 -0.000 0.000 0.304 171 W C 1.539 177.814 176.519 -0.407 0.000 1.212 171 W CA 0.999 57.911 57.345 -0.721 0.000 1.264 171 W CB -0.338 28.841 29.460 -0.468 0.000 1.142 171 W HN 0.138 nan 8.180 nan 0.000 0.512 172 I N 0.734 121.171 120.570 -0.222 0.000 2.202 172 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 172 I C 2.218 178.143 176.117 -0.319 0.000 1.091 172 I CA 1.682 62.786 61.300 -0.326 0.000 1.368 172 I CB -1.755 36.201 38.000 -0.073 0.000 1.058 172 I HN -0.043 nan 8.210 nan 0.000 0.410 173 K N 1.108 121.379 120.400 -0.214 0.000 2.063 173 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 173 K C 2.085 178.566 176.600 -0.198 0.000 1.048 173 K CA 1.927 58.069 56.287 -0.240 0.000 0.928 173 K CB -0.377 32.079 32.500 -0.073 0.000 0.713 173 K HN 0.237 nan 8.250 nan 0.000 0.442 174 T N 1.149 115.586 114.554 -0.196 0.000 2.674 174 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 174 T C 1.718 176.272 174.700 -0.243 0.000 1.039 174 T CA 1.512 63.508 62.100 -0.173 0.000 1.150 174 T CB -0.270 68.488 68.868 -0.182 0.000 0.864 174 T HN 0.118 nan 8.240 nan 0.000 0.427 175 L N -0.148 120.838 121.223 -0.396 0.000 2.013 175 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 175 L C 2.541 179.289 176.870 -0.204 0.000 1.073 175 L CA 1.655 56.280 54.840 -0.359 0.000 0.753 175 L CB -0.489 41.237 42.059 -0.554 0.000 0.890 175 L HN 0.529 nan 8.230 nan 0.000 0.432 176 W N 1.171 122.226 121.300 -0.408 0.000 2.378 176 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 176 W C 2.341 178.686 176.519 -0.289 0.000 1.197 176 W CA 1.690 58.805 57.345 -0.383 0.000 1.304 176 W CB 0.018 29.070 29.460 -0.680 0.000 1.148 176 W HN 0.148 nan 8.180 nan 0.000 0.494 177 E N 0.735 120.761 120.200 -0.289 0.000 2.077 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 177 E C 2.023 178.452 176.600 -0.285 0.000 0.989 177 E CA 1.627 57.844 56.400 -0.305 0.000 0.800 177 E CB -0.429 29.189 29.700 -0.136 0.000 0.746 177 E HN 0.059 nan 8.360 nan 0.000 0.452 178 K N -0.348 119.925 120.400 -0.212 0.000 2.555 178 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 178 K C 1.777 178.258 176.600 -0.197 0.000 1.032 178 K CA 0.537 56.726 56.287 -0.163 0.000 1.004 178 K CB 0.051 32.488 32.500 -0.105 0.000 0.804 178 K HN 0.002 nan 8.250 nan 0.000 0.496 179 S N 0.332 115.847 115.700 -0.309 0.000 2.384 179 S HA -0.072 4.398 4.470 -0.000 0.000 0.217 179 S C 1.656 176.045 174.600 -0.351 0.000 1.041 179 S CA 0.494 58.505 58.200 -0.315 0.000 0.948 179 S CB 0.129 63.108 63.200 -0.369 0.000 0.872 179 S HN 0.134 nan 8.310 nan 0.000 0.512 180 Q N 1.645 121.105 119.800 -0.567 0.000 2.029 180 Q HA 0.001 4.341 4.340 -0.000 0.000 0.209 180 Q C 0.303 176.164 176.000 -0.231 0.000 0.999 180 Q CA 1.437 56.977 55.803 -0.437 0.000 0.857 180 Q CB -0.494 27.924 28.738 -0.532 0.000 0.926 180 Q HN 0.646 nan 8.270 nan 0.000 0.415 181 E N 1.267 121.339 120.200 -0.213 0.000 2.351 181 E HA -0.005 4.345 4.350 -0.000 0.000 0.266 181 E C -0.370 176.166 176.600 -0.106 0.000 1.031 181 E CA -0.118 56.205 56.400 -0.128 0.000 0.911 181 E CB 0.348 29.981 29.700 -0.110 0.000 0.986 181 E HN 0.022 nan 8.360 nan 0.000 0.446 182 K N 4.476 124.834 120.400 -0.069 0.000 2.034 182 K HA -0.060 4.260 4.320 -0.000 0.000 0.225 182 K C -0.024 176.552 176.600 -0.040 0.000 1.190 182 K CA 0.513 56.771 56.287 -0.049 0.000 1.152 182 K CB -0.023 32.462 32.500 -0.026 0.000 1.300 182 K HN 0.407 nan 8.250 nan 0.000 0.268 183 K N 1.706 122.076 120.400 -0.050 0.000 2.474 183 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 183 K C 0.382 176.966 176.600 -0.027 0.000 1.220 183 K CA -0.006 56.260 56.287 -0.035 0.000 0.966 183 K CB 0.768 33.245 32.500 -0.039 0.000 1.049 183 K HN 0.364 nan 8.250 nan 0.000 0.554 184 I N 0.538 121.086 120.570 -0.037 0.000 2.894 184 I HA 0.099 4.269 4.170 -0.000 0.000 0.302 184 I C -0.097 176.013 176.117 -0.012 0.000 1.188 184 I CA -0.295 60.990 61.300 -0.024 0.000 1.014 184 I CB 2.460 40.436 38.000 -0.040 0.000 1.242 184 I HN 0.062 nan 8.210 nan 0.000 0.430 185 T N 1.277 115.845 114.554 0.023 0.000 2.986 185 T HA 0.427 4.777 4.350 -0.000 0.000 0.264 185 T C 0.250 175.006 174.700 0.092 0.000 0.964 185 T CA -0.209 61.932 62.100 0.069 0.000 0.895 185 T CB 0.202 69.144 68.868 0.123 0.000 1.163 185 T HN 0.472 nan 8.240 nan 0.000 0.517 186 R N 0.419 120.953 120.500 0.057 0.000 2.626 186 R HA 0.472 4.812 4.340 -0.000 0.000 0.274 186 R C 0.316 176.617 176.300 0.002 0.000 1.031 186 R CA -1.072 55.062 56.100 0.058 0.000 0.898 186 R CB 0.855 31.185 30.300 0.049 0.000 1.222 186 R HN 0.232 nan 8.270 nan 0.000 0.455 187 Y N 0.206 120.481 120.300 -0.041 0.000 2.384 187 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 187 Y C 1.417 177.361 175.900 0.074 0.000 1.152 187 Y CA 1.617 59.676 58.100 -0.069 0.000 1.258 187 Y CB -0.488 37.902 38.460 -0.116 0.000 0.979 187 Y HN 0.564 nan 8.280 nan 0.000 0.549 188 T N -3.289 110.890 114.554 -0.625 0.000 3.055 188 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 188 T C 1.037 175.669 174.700 -0.113 0.000 1.111 188 T CA 0.916 62.765 62.100 -0.418 0.000 1.118 188 T CB -0.385 68.200 68.868 -0.471 0.000 0.909 188 T HN 0.334 nan 8.240 nan 0.000 0.501 189 D N 1.874 122.233 120.400 -0.069 0.000 2.264 189 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 189 D C 1.218 177.541 176.300 0.039 0.000 0.966 189 D CA 0.576 54.572 54.000 -0.007 0.000 0.864 189 D CB -0.193 40.605 40.800 -0.002 0.000 0.933 189 D HN 0.705 nan 8.370 nan 0.000 0.499 190 I N -2.517 118.100 120.570 0.079 0.000 3.076 190 I HA 0.432 4.602 4.170 -0.000 0.000 0.313 190 I C 0.237 176.491 176.117 0.229 0.000 1.053 190 I CA -1.025 60.370 61.300 0.159 0.000 1.048 190 I CB 1.302 39.414 38.000 0.187 0.000 1.264 190 I HN -0.362 nan 8.210 nan 0.000 0.498 194 D N 0.111 120.509 120.400 -0.005 0.000 2.352 194 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 194 D C 0.596 176.584 176.300 -0.521 0.000 1.055 194 D CA 0.583 54.432 54.000 -0.252 0.000 0.891 194 D CB -0.161 40.434 40.800 -0.341 0.000 0.897 194 D HN 0.144 nan 8.370 nan 0.000 0.529 195 F N -0.273 119.691 119.950 0.023 0.000 2.838 195 F HA 0.178 4.705 4.527 -0.000 0.000 0.329 195 F C 0.862 176.655 175.800 -0.012 0.000 1.116 195 F CA -0.829 57.195 58.000 0.039 0.000 1.155 195 F CB 0.471 39.535 39.000 0.106 0.000 1.106 195 F HN -0.367 nan 8.300 nan 0.000 0.538 196 K N 1.320 121.768 120.400 0.080 0.000 2.485 196 K HA 0.008 4.328 4.320 -0.000 0.000 0.277 196 K C -0.147 176.491 176.600 0.064 0.000 0.990 196 K CA 0.101 56.410 56.287 0.037 0.000 0.994 196 K CB 0.258 32.762 32.500 0.006 0.000 0.906 196 K HN 0.236 nan 8.250 nan 0.000 0.488 197 C N 7.990 127.336 119.300 0.076 0.000 2.627 197 C HA 0.341 4.801 4.460 -0.000 0.000 0.404 197 C C -2.078 172.968 174.990 0.093 0.000 1.340 197 C CA -1.897 57.186 59.018 0.109 0.000 1.758 197 C CB -0.791 27.045 27.740 0.161 0.000 2.501 197 C HN 0.691 nan 8.230 nan 0.000 0.588 198 P HA 0.027 nan 4.420 nan 0.000 0.263 198 P C 1.074 178.388 177.300 0.023 0.000 1.175 198 P CA 0.512 63.650 63.100 0.063 0.000 0.761 198 P CB 0.307 32.057 31.700 0.082 0.000 0.794 199 I N 1.520 122.037 120.570 -0.088 0.000 2.185 199 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 199 I C 1.049 176.852 176.117 -0.523 0.000 1.088 199 I CA 1.842 62.900 61.300 -0.402 0.000 1.347 199 I CB -0.381 37.087 38.000 -0.887 0.000 1.041 199 I HN 0.331 nan 8.210 nan 0.000 0.415 200 F N 0.099 120.037 119.950 -0.020 0.000 2.668 200 F HA 0.310 4.837 4.527 -0.000 0.000 0.301 200 F C 0.602 176.428 175.800 0.044 0.000 1.106 200 F CA -0.560 57.427 58.000 -0.021 0.000 1.289 200 F CB -0.262 38.725 39.000 -0.021 0.000 1.006 200 F HN -0.116 nan 8.300 nan 0.000 0.535 201 L N 0.991 122.307 121.223 0.156 0.000 2.562 201 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 201 L C 1.187 178.127 176.870 0.117 0.000 1.167 201 L CA 1.051 55.971 54.840 0.132 0.000 0.917 201 L CB 0.015 42.135 42.059 0.102 0.000 1.187 201 L HN 0.567 nan 8.230 nan 0.000 0.482 202 G N 2.356 111.235 108.800 0.132 0.000 2.307 202 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.210 202 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.210 202 G C 0.299 175.299 174.900 0.167 0.000 1.005 202 G CA -0.062 45.111 45.100 0.123 0.000 0.634 202 G HN 0.677 nan 8.290 nan 0.000 0.496 203 C N 1.429 120.866 119.300 0.227 0.000 2.605 203 C HA 0.666 5.126 4.460 -0.000 0.000 0.404 203 C C 0.800 175.920 174.990 0.217 0.000 1.284 203 C CA -0.054 59.143 59.018 0.298 0.000 2.199 203 C CB -0.062 27.884 27.740 0.342 0.000 2.647 203 C HN 0.381 nan 8.230 nan 0.000 0.604 204 I N 3.627 124.323 120.570 0.209 0.000 2.495 204 I HA 0.343 4.513 4.170 -0.000 0.000 0.277 204 I C -0.402 175.767 176.117 0.087 0.000 1.045 204 I CA 0.068 61.436 61.300 0.113 0.000 1.135 204 I CB 0.303 38.344 38.000 0.067 0.000 1.241 204 I HN 0.514 nan 8.210 nan 0.000 0.469 205 I N 4.559 125.153 120.570 0.041 0.000 2.396 205 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 205 I C -0.143 175.844 176.117 -0.215 0.000 0.999 205 I CA -0.330 60.967 61.300 -0.006 0.000 1.310 205 I CB 1.446 39.457 38.000 0.018 0.000 1.404 205 I HN 0.502 nan 8.210 nan 0.000 0.496 206 C N 5.389 124.589 119.300 -0.166 0.000 2.614 206 C HA 0.789 5.249 4.460 -0.000 0.000 0.320 206 C C 0.041 174.946 174.990 -0.141 0.000 1.200 206 C CA -0.436 58.430 59.018 -0.252 0.000 1.700 206 C CB 1.961 29.612 27.740 -0.148 0.000 2.275 206 C HN 0.521 nan 8.230 nan 0.000 0.492 207 V N 0.988 120.833 119.914 -0.114 0.000 2.962 207 V HA 0.865 4.985 4.120 -0.000 0.000 0.313 207 V C -0.243 175.851 176.094 -0.001 0.000 1.099 207 V CA -0.344 61.944 62.300 -0.021 0.000 0.971 207 V CB 2.045 33.892 31.823 0.041 0.000 1.028 207 V HN 0.920 nan 8.190 nan 0.000 0.430 208 T N 0.801 115.363 114.554 0.013 0.000 2.982 208 T HA 0.594 4.944 4.350 -0.000 0.000 0.321 208 T C 0.328 175.040 174.700 0.019 0.000 1.229 208 T CA 0.699 62.808 62.100 0.016 0.000 1.044 208 T CB 1.245 70.121 68.868 0.013 0.000 1.184 208 T HN 2.061 nan 8.240 nan 0.000 0.477 209 G N 2.790 111.600 108.800 0.016 0.000 2.176 209 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.252 209 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.252 209 G C -0.187 174.724 174.900 0.018 0.000 1.024 209 G CA 0.406 45.514 45.100 0.012 0.000 0.755 209 G HN 0.736 nan 8.290 nan 0.000 0.507 210 L N 0.048 121.285 121.223 0.023 0.000 2.334 210 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 210 L C 1.672 178.554 176.870 0.021 0.000 1.014 210 L CA -0.980 53.876 54.840 0.026 0.000 0.815 210 L CB 1.710 43.788 42.059 0.033 0.000 1.268 210 L HN 0.505 nan 8.230 nan 0.000 0.428 211 C N 0.934 120.244 119.300 0.018 0.000 2.679 211 C HA 0.219 4.679 4.460 -0.000 0.000 0.417 211 C C 1.957 176.954 174.990 0.011 0.000 1.302 211 C CA -0.049 58.977 59.018 0.012 0.000 1.973 211 C CB 0.188 27.933 27.740 0.009 0.000 2.715 211 C HN 1.056 nan 8.230 nan 0.000 0.628 212 G N 2.738 111.542 108.800 0.008 0.000 2.547 212 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 212 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 212 G C 1.233 176.131 174.900 -0.003 0.000 1.140 212 G CA 1.504 46.606 45.100 0.004 0.000 0.760 212 G HN 0.904 nan 8.290 nan 0.000 0.583 213 L N 0.279 121.502 121.223 0.000 0.000 1.994 213 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 213 L C 2.677 179.550 176.870 0.005 0.000 1.071 213 L CA 1.539 56.379 54.840 -0.000 0.000 0.745 213 L CB -0.516 41.544 42.059 0.003 0.000 0.892 213 L HN 0.100 nan 8.230 nan 0.000 0.431 214 D N -0.297 120.113 120.400 0.016 0.000 2.117 214 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 214 D C 2.165 178.473 176.300 0.013 0.000 0.987 214 D CA 1.107 55.130 54.000 0.038 0.000 0.829 214 D CB -0.278 40.552 40.800 0.050 0.000 0.961 214 D HN 0.229 nan 8.370 nan 0.000 0.460 215 R N 1.243 121.741 120.500 -0.002 0.000 2.103 215 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 215 R C 2.036 178.270 176.300 -0.109 0.000 1.142 215 R CA 1.593 57.681 56.100 -0.020 0.000 0.960 215 R CB -0.061 30.250 30.300 0.019 0.000 0.858 215 R HN 0.043 nan 8.270 nan 0.000 0.439 216 K N 0.210 120.553 120.400 -0.094 0.000 2.288 216 K HA -0.139 4.181 4.320 -0.000 0.000 0.201 216 K C 1.910 178.434 176.600 -0.127 0.000 1.048 216 K CA 1.271 57.474 56.287 -0.140 0.000 0.956 216 K CB 0.076 32.529 32.500 -0.079 0.000 0.746 216 K HN 0.293 nan 8.250 nan 0.000 0.461 217 E N 0.268 120.434 120.200 -0.057 0.000 2.028 217 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 217 E C 1.902 178.495 176.600 -0.012 0.000 0.984 217 E CA 1.346 57.753 56.400 0.013 0.000 0.800 217 E CB 0.108 29.870 29.700 0.104 0.000 0.758 217 E HN 0.236 nan 8.360 nan 0.000 0.448 218 V N -0.004 119.825 119.914 -0.142 0.000 2.594 218 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 218 V C 2.319 178.246 176.094 -0.277 0.000 1.069 218 V CA 1.814 63.856 62.300 -0.431 0.000 1.082 218 V CB -0.368 30.949 31.823 -0.844 0.000 0.680 218 V HN 0.240 nan 8.190 nan 0.000 0.469 219 Q N -0.124 119.443 119.800 -0.388 0.000 2.020 219 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 219 Q C 2.371 178.220 176.000 -0.251 0.000 0.982 219 Q CA 2.277 57.666 55.803 -0.690 0.000 0.838 219 Q CB -0.225 27.924 28.738 -0.983 0.000 0.899 219 Q HN 0.720 nan 8.270 nan 0.000 0.423 220 Q N -0.099 119.623 119.800 -0.131 0.000 2.331 220 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 220 Q C 2.230 178.281 176.000 0.084 0.000 0.944 220 Q CA 0.332 56.122 55.803 -0.022 0.000 0.892 220 Q CB 0.100 28.826 28.738 -0.020 0.000 0.983 220 Q HN 0.389 nan 8.270 nan 0.000 0.482 221 L N -0.045 121.276 121.223 0.163 0.000 2.156 221 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 221 L C 2.217 179.346 176.870 0.431 0.000 1.095 221 L CA 1.050 56.092 54.840 0.337 0.000 0.770 221 L CB -0.356 41.966 42.059 0.439 0.000 0.914 221 L HN 0.148 nan 8.230 nan 0.000 0.439 222 T N -0.636 114.115 114.554 0.328 0.000 2.737 222 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 222 T C 1.952 176.801 174.700 0.248 0.000 1.038 222 T CA 1.283 63.544 62.100 0.269 0.000 1.144 222 T CB -0.085 68.897 68.868 0.190 0.000 0.866 222 T HN 0.048 nan 8.240 nan 0.000 0.434 223 V N 1.691 121.705 119.914 0.166 0.000 2.515 223 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 223 V C 2.383 178.530 176.094 0.088 0.000 1.058 223 V CA 1.389 63.760 62.300 0.118 0.000 1.064 223 V CB -0.492 31.372 31.823 0.069 0.000 0.675 223 V HN 0.442 nan 8.190 nan 0.000 0.461 224 K N -0.380 120.069 120.400 0.081 0.000 2.365 224 K HA -0.118 4.201 4.320 -0.000 0.000 0.199 224 K C 0.780 177.235 176.600 -0.241 0.000 1.045 224 K CA 1.107 57.351 56.287 -0.073 0.000 0.962 224 K CB -0.003 32.441 32.500 -0.093 0.000 0.759 224 K HN 0.600 nan 8.250 nan 0.000 0.469 225 H N -1.565 117.583 119.070 0.130 0.000 2.505 225 H HA 0.233 4.789 4.556 -0.000 0.000 0.260 225 H C 0.489 175.906 175.328 0.148 0.000 1.168 225 H CA 0.339 56.458 56.048 0.118 0.000 0.945 225 H CB 1.241 31.082 29.762 0.132 0.000 1.800 225 H HN 0.397 nan 8.280 nan 0.000 0.586 226 G N -0.072 108.836 108.800 0.181 0.000 2.245 226 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 226 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 226 G C 0.896 175.911 174.900 0.191 0.000 0.985 226 G CA 0.116 45.309 45.100 0.155 0.000 0.625 226 G HN 0.746 nan 8.290 nan 0.000 0.536 227 G N -0.798 108.162 108.800 0.266 0.000 2.580 227 G HA2 0.559 4.519 3.960 -0.000 0.000 0.278 227 G HA3 0.559 4.519 3.960 -0.000 0.000 0.278 227 G C -0.167 174.839 174.900 0.176 0.000 1.212 227 G CA -0.224 45.020 45.100 0.240 0.000 0.939 227 G HN 0.484 nan 8.290 nan 0.000 0.513 228 Q N -0.697 119.195 119.800 0.152 0.000 2.312 228 Q HA 0.387 4.727 4.340 -0.000 0.000 0.263 228 Q C -1.381 174.705 176.000 0.143 0.000 0.995 228 Q CA -0.576 55.308 55.803 0.135 0.000 0.853 228 Q CB 2.672 31.470 28.738 0.099 0.000 1.300 228 Q HN 0.633 nan 8.270 nan 0.000 0.448 232 Q N 0.274 120.043 119.800 -0.052 0.000 2.433 232 Q HA 0.750 5.090 4.340 -0.000 0.000 0.279 232 Q C -1.336 174.655 176.000 -0.015 0.000 1.105 232 Q CA -0.808 54.982 55.803 -0.022 0.000 0.815 232 Q CB 2.123 30.867 28.738 0.011 0.000 1.403 232 Q HN 0.270 nan 8.270 nan 0.000 0.435 233 L N 2.585 123.820 121.223 0.019 0.000 2.312 233 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 233 L C -1.073 175.936 176.870 0.233 0.000 1.091 233 L CA 0.618 55.509 54.840 0.085 0.000 0.846 233 L CB -0.121 41.954 42.059 0.027 0.000 1.219 233 L HN 0.600 nan 8.230 nan 0.000 0.439 237 E N -0.750 119.399 120.200 -0.085 0.000 2.608 237 E HA 0.212 4.562 4.350 -0.000 0.000 0.204 237 E C -0.656 175.939 176.600 -0.010 0.000 0.884 237 E CA -0.004 56.373 56.400 -0.039 0.000 1.533 237 E CB 0.700 30.377 29.700 -0.038 0.000 1.559 237 E HN 0.167 nan 8.360 nan 0.000 0.864 238 C N 1.269 120.573 119.300 0.006 0.000 2.319 238 C HA 0.525 4.984 4.460 -0.000 0.000 0.335 238 C C 1.749 176.741 174.990 0.004 0.000 1.274 238 C CA 0.487 59.518 59.018 0.021 0.000 1.806 238 C CB 0.681 28.451 27.740 0.049 0.000 2.329 238 C HN 0.582 nan 8.230 nan 0.000 0.524 239 T N 1.288 115.848 114.554 0.010 0.000 3.038 239 T HA 0.282 4.632 4.350 -0.000 0.000 0.244 239 T C 0.206 174.750 174.700 -0.260 0.000 1.016 239 T CA 0.524 62.580 62.100 -0.074 0.000 1.098 239 T CB -0.208 68.689 68.868 0.049 0.000 0.954 239 T HN 0.805 nan 8.240 nan 0.000 0.469 240 H N 0.177 119.249 119.070 0.002 0.000 2.667 240 H HA 0.693 5.249 4.556 -0.000 0.000 0.353 240 H C -1.635 173.650 175.328 -0.071 0.000 1.072 240 H CA -0.818 55.190 56.048 -0.068 0.000 1.214 240 H CB 1.985 31.649 29.762 -0.163 0.000 1.600 240 H HN 0.169 nan 8.280 nan 0.000 0.527 241 L N 4.374 125.610 121.223 0.021 0.000 2.316 241 L HA 0.449 4.789 4.340 -0.000 0.000 0.280 241 L C -1.108 175.773 176.870 0.018 0.000 1.006 241 L CA -0.294 54.548 54.840 0.003 0.000 0.836 241 L CB 0.437 42.486 42.059 -0.017 0.000 1.221 241 L HN 0.651 nan 8.230 nan 0.000 0.418 242 I N 6.420 127.001 120.570 0.019 0.000 2.347 242 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 242 I C -0.557 175.591 176.117 0.051 0.000 1.090 242 I CA -0.161 61.165 61.300 0.044 0.000 1.314 242 I CB 0.347 38.362 38.000 0.025 0.000 1.423 242 I HN 0.319 nan 8.210 nan 0.000 0.503 243 V N 6.211 126.170 119.914 0.074 0.000 2.876 243 V HA 0.237 4.357 4.120 -0.000 0.000 0.312 243 V C 0.403 176.531 176.094 0.056 0.000 1.085 243 V CA -0.739 61.600 62.300 0.065 0.000 0.945 243 V CB 2.160 34.041 31.823 0.096 0.000 1.017 243 V HN 0.544 nan 8.190 nan 0.000 0.428 244 Q N 1.032 120.849 119.800 0.028 0.000 2.163 244 Q HA 0.218 4.558 4.340 -0.000 0.000 0.198 244 Q C 0.230 176.217 176.000 -0.020 0.000 0.954 244 Q CA 1.082 56.901 55.803 0.027 0.000 0.851 244 Q CB 0.498 29.251 28.738 0.025 0.000 0.928 244 Q HN 0.810 nan 8.270 nan 0.000 0.459 245 E N 0.022 120.168 120.200 -0.090 0.000 2.343 245 E HA 0.293 4.643 4.350 -0.000 0.000 0.270 245 E C -2.558 173.797 176.600 -0.408 0.000 0.895 245 E CA -2.153 54.145 56.400 -0.170 0.000 0.767 245 E CB 2.090 31.714 29.700 -0.126 0.000 1.248 245 E HN -0.182 nan 8.360 nan 0.000 0.440 246 P HA 0.052 nan 4.420 nan 0.000 0.226 246 P C -1.418 175.333 177.300 -0.915 0.000 1.783 246 P CA 0.231 62.646 63.100 -1.142 0.000 0.980 246 P CB -0.460 30.982 31.700 -0.430 0.000 1.967 247 K N -0.141 119.807 120.400 -0.753 0.000 2.562 247 K HA 0.770 5.090 4.320 -0.000 0.000 0.267 247 K C -0.706 175.831 176.600 -0.104 0.000 0.938 247 K CA -1.098 55.031 56.287 -0.263 0.000 0.840 247 K CB 1.755 34.159 32.500 -0.159 0.000 1.390 247 K HN 0.176 nan 8.250 nan 0.000 0.428 248 G N 0.771 109.576 108.800 0.009 0.000 2.428 248 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.681 248 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.681 248 G C -0.078 174.853 174.900 0.052 0.000 1.340 248 G CA -0.116 45.001 45.100 0.027 0.000 0.915 248 G HN 0.742 nan 8.290 nan 0.000 0.645 249 Q N -0.013 119.792 119.800 0.007 0.000 2.119 249 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 249 Q C 2.431 178.391 176.000 -0.066 0.000 0.972 249 Q CA 1.883 57.671 55.803 -0.026 0.000 0.847 249 Q CB -0.096 28.623 28.738 -0.032 0.000 0.903 249 Q HN 0.612 nan 8.270 nan 0.000 0.433 250 K N -0.603 119.768 120.400 -0.049 0.000 2.031 250 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 250 K C 2.055 178.587 176.600 -0.114 0.000 1.049 250 K CA 1.266 57.494 56.287 -0.098 0.000 0.939 250 K CB -0.403 32.064 32.500 -0.055 0.000 0.717 250 K HN 0.280 nan 8.250 nan 0.000 0.438 251 Y N 1.999 122.220 120.300 -0.132 0.000 2.097 251 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 251 Y C 1.923 177.729 175.900 -0.157 0.000 1.152 251 Y CA 1.945 59.971 58.100 -0.124 0.000 1.136 251 Y CB -0.084 38.329 38.460 -0.079 0.000 0.975 251 Y HN 0.147 nan 8.280 nan 0.000 0.498 252 E N -0.463 119.648 120.200 -0.148 0.000 2.204 252 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 252 E C 2.452 178.824 176.600 -0.380 0.000 0.990 252 E CA 1.181 57.430 56.400 -0.251 0.000 0.821 252 E CB -0.985 28.679 29.700 -0.060 0.000 0.750 252 E HN 0.616 nan 8.360 nan 0.000 0.477 253 C N 0.562 119.599 119.300 -0.439 0.000 2.476 253 C HA 0.123 4.583 4.460 -0.000 0.000 0.278 253 C C 2.879 177.293 174.990 -0.960 0.000 1.274 253 C CA 1.022 59.614 59.018 -0.711 0.000 1.713 253 C CB -0.878 26.410 27.740 -0.754 0.000 2.039 253 C HN 0.452 nan 8.230 nan 0.000 0.484 254 A N 0.429 122.828 122.820 -0.702 0.000 1.902 254 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 254 A C 2.289 179.645 177.584 -0.380 0.000 1.181 254 A CA 2.077 53.825 52.037 -0.481 0.000 0.623 254 A CB -0.789 18.025 19.000 -0.311 0.000 0.818 254 A HN 0.768 nan 8.150 nan 0.000 0.443 255 K N -0.436 119.660 120.400 -0.508 0.000 2.147 255 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 255 K C 2.260 178.708 176.600 -0.253 0.000 1.049 255 K CA 1.511 57.547 56.287 -0.419 0.000 0.936 255 K CB -0.173 31.968 32.500 -0.599 0.000 0.722 255 K HN 0.439 nan 8.250 nan 0.000 0.446 256 R N -0.590 119.739 120.500 -0.285 0.000 2.092 256 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 256 R C 1.141 177.470 176.300 0.048 0.000 1.119 256 R CA 1.389 57.401 56.100 -0.146 0.000 0.970 256 R CB -0.054 30.129 30.300 -0.196 0.000 0.864 256 R HN 0.302 nan 8.270 nan 0.000 0.440 257 W N 1.197 122.421 121.300 -0.128 0.000 3.180 257 W HA 0.194 4.853 4.660 -0.000 0.000 0.254 257 W C 0.016 176.453 176.519 -0.138 0.000 1.318 257 W CA -0.321 56.953 57.345 -0.118 0.000 1.608 257 W CB -0.481 28.912 29.460 -0.113 0.000 1.124 257 W HN 0.190 nan 8.180 nan 0.000 0.694 258 N N -0.698 118.022 118.700 0.033 0.000 2.776 258 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 258 N C -0.562 174.863 175.510 -0.142 0.000 1.111 258 N CA 0.776 53.785 53.050 -0.068 0.000 0.711 258 N CB -1.907 36.541 38.487 -0.064 0.000 1.065 258 N HN -0.123 nan 8.380 nan 0.000 0.556 259 V N 0.457 120.303 119.914 -0.114 0.000 2.567 259 V HA 0.151 4.271 4.120 -0.000 0.000 0.289 259 V C 1.052 177.022 176.094 -0.207 0.000 1.049 259 V CA -0.497 61.702 62.300 -0.169 0.000 0.969 259 V CB 1.008 32.801 31.823 -0.051 0.000 0.995 259 V HN 0.241 nan 8.190 nan 0.000 0.471 260 H N 1.847 120.787 119.070 -0.217 0.000 3.046 260 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 260 H C -0.271 174.956 175.328 -0.168 0.000 1.002 260 H CA -0.050 55.859 56.048 -0.231 0.000 1.460 260 H CB 0.235 29.753 29.762 -0.407 0.000 1.493 260 H HN 0.641 nan 8.280 nan 0.000 0.559 261 C N 5.896 125.219 119.300 0.038 0.000 2.251 261 C HA 0.416 4.876 4.460 -0.000 0.000 0.323 261 C C 0.004 175.024 174.990 0.050 0.000 1.241 261 C CA -0.798 58.253 59.018 0.055 0.000 1.601 261 C CB -1.162 26.660 27.740 0.137 0.000 2.251 261 C HN 0.644 nan 8.230 nan 0.000 0.488 262 V N 1.713 121.627 119.914 -0.001 0.000 3.001 262 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 262 V C 0.135 176.298 176.094 0.115 0.000 1.099 262 V CA -0.448 61.852 62.300 0.000 0.000 0.989 262 V CB 1.512 33.156 31.823 -0.298 0.000 1.040 262 V HN 0.753 nan 8.190 nan 0.000 0.434 263 T N -1.036 113.645 114.554 0.212 0.000 2.849 263 T HA 0.279 4.629 4.350 -0.000 0.000 0.284 263 T C 1.385 176.262 174.700 0.295 0.000 1.004 263 T CA 0.410 62.650 62.100 0.233 0.000 1.021 263 T CB 0.958 69.979 68.868 0.254 0.000 1.013 263 T HN 1.301 nan 8.240 nan 0.000 0.527 264 T N -0.799 113.920 114.554 0.274 0.000 2.849 264 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 264 T C 1.802 176.766 174.700 0.440 0.000 1.066 264 T CA 1.271 63.584 62.100 0.355 0.000 1.130 264 T CB -0.640 68.479 68.868 0.419 0.000 0.864 264 T HN 0.718 nan 8.240 nan 0.000 0.481 265 Q N -0.214 119.811 119.800 0.374 0.000 2.112 265 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 265 Q C 1.913 177.947 176.000 0.057 0.000 0.987 265 Q CA 1.876 57.890 55.803 0.352 0.000 0.858 265 Q CB -0.432 28.601 28.738 0.491 0.000 0.905 265 Q HN 0.816 nan 8.270 nan 0.000 0.420 266 W N 0.668 121.724 121.300 -0.406 0.000 2.355 266 W HA -0.252 4.408 4.660 -0.000 0.000 0.309 266 W C 1.861 178.122 176.519 -0.431 0.000 1.206 266 W CA 1.463 58.196 57.345 -1.021 0.000 1.284 266 W CB -0.489 28.609 29.460 -0.604 0.000 1.145 266 W HN 0.122 nan 8.180 nan 0.000 0.502 267 F N -0.147 119.600 119.950 -0.338 0.000 2.146 267 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 267 F C 1.867 177.312 175.800 -0.593 0.000 1.096 267 F CA 2.086 59.693 58.000 -0.654 0.000 1.275 267 F CB -0.773 37.889 39.000 -0.564 0.000 1.008 267 F HN -0.156 nan 8.300 nan 0.000 0.480 268 F N 0.310 120.212 119.950 -0.080 0.000 2.416 268 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 268 F C 2.094 177.742 175.800 -0.252 0.000 1.099 268 F CA 0.836 58.760 58.000 -0.127 0.000 1.427 268 F CB -0.791 38.235 39.000 0.043 0.000 1.079 268 F HN -0.099 nan 8.300 nan 0.000 0.536 269 D N -0.332 119.988 120.400 -0.132 0.000 2.178 269 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 269 D C 2.328 178.367 176.300 -0.435 0.000 0.974 269 D CA 1.161 55.037 54.000 -0.207 0.000 0.841 269 D CB -0.323 40.404 40.800 -0.122 0.000 0.953 269 D HN 0.055 nan 8.370 nan 0.000 0.478 270 S N 0.165 115.458 115.700 -0.679 0.000 2.356 270 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 270 S C 2.132 176.271 174.600 -0.769 0.000 1.032 270 S CA 0.611 58.287 58.200 -0.872 0.000 1.005 270 S CB -0.163 62.356 63.200 -1.135 0.000 0.867 270 S HN 0.292 nan 8.310 nan 0.000 0.449 271 I N 1.396 121.542 120.570 -0.707 0.000 2.361 271 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 271 I C 2.689 178.605 176.117 -0.334 0.000 1.133 271 I CA 1.216 62.156 61.300 -0.600 0.000 1.413 271 I CB -0.386 37.291 38.000 -0.538 0.000 1.073 271 I HN 0.422 nan 8.210 nan 0.000 0.424 272 E N 1.744 121.789 120.200 -0.258 0.000 2.028 272 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 272 E C 2.013 178.520 176.600 -0.155 0.000 0.988 272 E CA 1.309 57.620 56.400 -0.149 0.000 0.799 272 E CB 0.145 29.789 29.700 -0.094 0.000 0.755 272 E HN 0.212 nan 8.360 nan 0.000 0.447 273 K N -0.614 119.642 120.400 -0.241 0.000 2.288 273 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 273 K C 1.048 177.592 176.600 -0.093 0.000 1.048 273 K CA 0.888 57.057 56.287 -0.196 0.000 0.956 273 K CB 0.084 32.331 32.500 -0.422 0.000 0.746 273 K HN 0.395 nan 8.250 nan 0.000 0.461 274 G N 0.256 108.936 108.800 -0.200 0.000 2.132 274 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.228 274 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.228 274 G C -0.132 174.789 174.900 0.035 0.000 1.000 274 G CA 0.173 45.223 45.100 -0.082 0.000 0.693 274 G HN 0.334 nan 8.290 nan 0.000 0.515 275 F N -3.136 116.663 119.950 -0.252 0.000 2.770 275 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 275 F C -0.069 175.591 175.800 -0.232 0.000 1.154 275 F CA -1.529 56.365 58.000 -0.177 0.000 0.923 275 F CB 0.363 39.295 39.000 -0.113 0.000 1.301 275 F HN 0.470 nan 8.300 nan 0.000 0.449 276 C N 3.917 123.245 119.300 0.046 0.000 2.657 276 C HA 0.317 4.777 4.460 -0.000 0.000 0.404 276 C C 0.225 175.251 174.990 0.059 0.000 1.369 276 C CA -0.111 58.817 59.018 -0.150 0.000 1.665 276 C CB -0.757 26.961 27.740 -0.037 0.000 2.453 276 C HN 0.681 nan 8.230 nan 0.000 0.599 277 Q N 3.300 122.958 119.800 -0.237 0.000 2.417 277 Q HA 0.171 4.510 4.340 -0.000 0.000 0.241 277 Q C -0.027 176.242 176.000 0.447 0.000 1.008 277 Q CA 0.104 55.927 55.803 0.033 0.000 0.901 277 Q CB 0.498 29.155 28.738 -0.136 0.000 1.259 277 Q HN 0.811 nan 8.270 nan 0.000 0.489 278 D N 0.678 121.341 120.400 0.439 0.000 2.417 278 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 278 D C 0.301 176.840 176.300 0.399 0.000 1.166 278 D CA 0.238 54.459 54.000 0.369 0.000 0.881 278 D CB 0.749 41.718 40.800 0.280 0.000 1.164 278 D HN 0.312 nan 8.370 nan 0.000 0.467 279 E N 1.178 121.482 120.200 0.174 0.000 2.204 279 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 279 E C 1.898 178.536 176.600 0.064 0.000 0.989 279 E CA 0.783 57.153 56.400 -0.052 0.000 0.824 279 E CB 0.056 29.420 29.700 -0.559 0.000 0.756 279 E HN 0.388 nan 8.360 nan 0.000 0.477 280 S N 0.347 116.098 115.700 0.085 0.000 2.419 280 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 280 S C 1.777 176.411 174.600 0.057 0.000 1.019 280 S CA 0.870 59.115 58.200 0.075 0.000 0.982 280 S CB -0.230 63.015 63.200 0.075 0.000 0.789 280 S HN 0.283 nan 8.310 nan 0.000 0.490 281 I N -0.901 119.707 120.570 0.064 0.000 3.059 281 I HA -0.023 4.147 4.170 -0.000 0.000 0.270 281 I C 0.523 176.438 176.117 -0.336 0.000 1.238 281 I CA 0.964 62.170 61.300 -0.156 0.000 1.478 281 I CB -0.112 37.723 38.000 -0.274 0.000 1.097 281 I HN 0.268 nan 8.210 nan 0.000 0.455 282 Y N 0.829 121.189 120.300 0.102 0.000 2.706 282 Y HA 0.315 4.865 4.550 -0.000 0.000 0.255 282 Y C 0.376 176.310 175.900 0.057 0.000 1.163 282 Y CA -0.823 57.346 58.100 0.115 0.000 1.174 282 Y CB 0.040 38.638 38.460 0.230 0.000 1.200 282 Y HN -0.131 nan 8.280 nan 0.000 0.544 283 K N 0.508 120.986 120.400 0.131 0.000 2.472 283 K HA -0.008 4.312 4.320 -0.000 0.000 0.280 283 K C 1.080 177.743 176.600 0.105 0.000 1.028 283 K CA 0.389 56.736 56.287 0.099 0.000 1.045 283 K CB 0.857 33.404 32.500 0.078 0.000 0.902 283 K HN 0.187 nan 8.250 nan 0.000 0.478 284 T N 1.954 116.579 114.554 0.118 0.000 2.720 284 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 284 T C 0.545 175.287 174.700 0.069 0.000 1.037 284 T CA 1.411 63.573 62.100 0.103 0.000 1.144 284 T CB -0.082 68.877 68.868 0.152 0.000 0.864 284 T HN 0.536 nan 8.240 nan 0.000 0.444 285 E N 1.724 121.991 120.200 0.112 0.000 2.167 285 E HA 0.159 4.509 4.350 -0.000 0.000 0.284 285 E C -1.466 175.168 176.600 0.057 0.000 1.016 285 E CA -2.170 54.282 56.400 0.086 0.000 0.817 285 E CB 1.241 31.028 29.700 0.146 0.000 1.080 285 E HN 0.052 nan 8.360 nan 0.000 0.397 286 P HA -0.105 nan 4.420 nan 0.000 0.213 286 P C 0.553 177.869 177.300 0.026 0.000 1.170 286 P CA 1.054 64.169 63.100 0.024 0.000 0.889 286 P CB -0.169 31.538 31.700 0.012 0.000 0.782 287 R N 0.000 120.515 120.500 0.025 0.000 2.786 287 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 287 R CA 0.000 56.115 56.100 0.024 0.000 0.921 287 R CB 0.000 30.313 30.300 0.021 0.000 0.687 287 R HN 0.000 nan 8.270 nan 0.000 0.535