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 3msq_1_A DATA FIRST_RESID 6 DATA SEQUENCE TYNNDKGLLA YIQFLASSAQ XXXXGNTDRV FDFEDALDQT QXAQLAVDEL DATA SEQUENCE KKIPEVNALF SERWLPAPFN LDDLAKLPEG TLGHVYAREX KARXXXXXFY DATA SEQUENCE KKVPVVDDIS YLKXLWRSTH DIYHVVAGFD TNVFGEIGLQ AFFLAQTPIP DATA SEQUENCE ISVXLLSFGX VXISLYQPTN FKALXTEISR GYRVGSHTPG KLIAQKWDQL DATA SEQUENCE WDVQVSEIRE RLGVNS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.445 174.700 -0.424 0.000 1.109 6 T CA 0.000 61.916 62.100 -0.306 0.000 1.349 6 T CB 0.000 68.595 68.868 -0.455 0.000 0.612 7 Y N 1.472 121.778 120.300 0.009 0.000 2.446 7 Y HA 0.672 5.223 4.550 0.001 0.000 0.345 7 Y C -0.211 175.697 175.900 0.015 0.000 0.984 7 Y CA -1.915 56.191 58.100 0.011 0.000 1.058 7 Y CB 1.556 40.020 38.460 0.006 0.000 1.220 7 Y HN 0.102 nan 8.280 nan 0.000 0.455 8 N N 2.651 121.458 118.700 0.177 0.000 2.678 8 N HA 0.098 4.839 4.740 0.001 0.000 0.231 8 N C -0.068 175.505 175.510 0.105 0.000 1.038 8 N CA 0.074 53.192 53.050 0.114 0.000 0.932 8 N CB 0.188 38.724 38.487 0.082 0.000 1.176 8 N HN 0.745 nan 8.380 nan 0.000 0.511 9 N N 1.753 120.509 118.700 0.093 0.000 2.300 9 N HA -0.088 4.653 4.740 0.001 0.000 0.179 9 N C 0.495 176.045 175.510 0.066 0.000 1.016 9 N CA 0.682 53.769 53.050 0.062 0.000 0.876 9 N CB 0.282 38.792 38.487 0.040 0.000 0.979 9 N HN 0.560 nan 8.380 nan 0.000 0.432 10 D N 1.427 121.868 120.400 0.068 0.000 2.182 10 D HA -0.122 4.519 4.640 0.001 0.000 0.201 10 D C 1.547 177.897 176.300 0.083 0.000 0.986 10 D CA 0.963 55.005 54.000 0.070 0.000 0.847 10 D CB 0.046 40.882 40.800 0.060 0.000 0.942 10 D HN 0.349 nan 8.370 nan 0.000 0.467 11 K N 0.360 120.811 120.400 0.085 0.000 2.217 11 K HA -0.031 4.290 4.320 0.001 0.000 0.202 11 K C 2.145 178.820 176.600 0.123 0.000 1.051 11 K CA 0.780 57.124 56.287 0.095 0.000 0.952 11 K CB -0.071 32.480 32.500 0.086 0.000 0.736 11 K HN 0.082 nan 8.250 nan 0.000 0.453 12 G N 1.629 110.502 108.800 0.121 0.000 2.404 12 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 12 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 12 G C 1.410 176.439 174.900 0.214 0.000 1.174 12 G CA 0.301 45.494 45.100 0.155 0.000 0.780 12 G HN 0.141 nan 8.290 nan 0.000 0.537 13 L N 0.521 121.842 121.223 0.164 0.000 2.046 13 L HA 0.125 4.466 4.340 0.001 0.000 0.208 13 L C 2.679 179.670 176.870 0.200 0.000 1.077 13 L CA 1.297 56.255 54.840 0.196 0.000 0.747 13 L CB -0.490 41.653 42.059 0.138 0.000 0.896 13 L HN 0.200 nan 8.230 nan 0.000 0.432 14 L N -0.788 120.522 121.223 0.144 0.000 2.083 14 L HA -0.183 4.158 4.340 0.001 0.000 0.209 14 L C 2.619 179.551 176.870 0.103 0.000 1.083 14 L CA 1.167 56.071 54.840 0.108 0.000 0.752 14 L CB -0.825 41.287 42.059 0.087 0.000 0.899 14 L HN 0.372 nan 8.230 nan 0.000 0.433 15 A N -0.947 121.965 122.820 0.152 0.000 1.930 15 A HA -0.270 4.050 4.320 0.001 0.000 0.217 15 A C 2.166 179.691 177.584 -0.098 0.000 1.175 15 A CA 1.428 53.548 52.037 0.139 0.000 0.627 15 A CB -0.750 18.459 19.000 0.347 0.000 0.815 15 A HN 0.471 nan 8.150 nan 0.000 0.443 16 Y N 0.316 120.553 120.300 -0.104 0.000 2.220 16 Y HA -0.087 4.464 4.550 0.001 0.000 0.291 16 Y C 1.941 177.790 175.900 -0.085 0.000 1.129 16 Y CA 1.386 59.356 58.100 -0.217 0.000 1.161 16 Y CB -0.278 38.265 38.460 0.138 0.000 0.997 16 Y HN 0.248 nan 8.280 nan 0.000 0.522 17 I N 0.292 120.836 120.570 -0.043 0.000 2.226 17 I HA -0.354 3.816 4.170 0.001 0.000 0.245 17 I C 2.661 178.717 176.117 -0.103 0.000 1.100 17 I CA 1.829 63.073 61.300 -0.093 0.000 1.374 17 I CB -0.499 37.508 38.000 0.010 0.000 1.057 17 I HN 0.345 nan 8.210 nan 0.000 0.413 18 Q N 0.668 120.428 119.800 -0.068 0.000 2.030 18 Q HA -0.278 4.062 4.340 0.001 0.000 0.204 18 Q C 2.348 178.302 176.000 -0.078 0.000 0.986 18 Q CA 2.098 57.871 55.803 -0.050 0.000 0.843 18 Q CB -0.238 28.494 28.738 -0.011 0.000 0.904 18 Q HN 0.409 nan 8.270 nan 0.000 0.420 19 F N 1.000 120.729 119.950 -0.368 0.000 2.095 19 F HA -0.211 4.317 4.527 0.001 0.000 0.298 19 F C 1.916 177.597 175.800 -0.198 0.000 1.104 19 F CA 1.447 59.190 58.000 -0.429 0.000 1.232 19 F CB -0.382 38.054 39.000 -0.939 0.000 0.987 19 F HN 0.075 nan 8.300 nan 0.000 0.475 20 L N -0.313 120.787 121.223 -0.204 0.000 2.012 20 L HA -0.233 4.108 4.340 0.001 0.000 0.210 20 L C 2.763 179.564 176.870 -0.115 0.000 1.073 20 L CA 1.452 56.224 54.840 -0.114 0.000 0.748 20 L CB -1.287 40.638 42.059 -0.223 0.000 0.891 20 L HN 0.195 nan 8.230 nan 0.000 0.431 21 A N -0.026 122.725 122.820 -0.116 0.000 1.930 21 A HA -0.197 4.124 4.320 0.001 0.000 0.217 21 A C 2.523 180.047 177.584 -0.100 0.000 1.175 21 A CA 1.921 53.907 52.037 -0.084 0.000 0.627 21 A CB -0.683 18.282 19.000 -0.059 0.000 0.815 21 A HN 0.534 nan 8.150 nan 0.000 0.443 22 S N -0.373 115.254 115.700 -0.122 0.000 2.387 22 S HA -0.083 4.388 4.470 0.001 0.000 0.226 22 S C 1.737 176.243 174.600 -0.157 0.000 1.026 22 S CA 1.358 59.488 58.200 -0.118 0.000 0.972 22 S CB -0.647 62.496 63.200 -0.095 0.000 0.814 22 S HN 0.395 nan 8.310 nan 0.000 0.477 23 S N 1.704 117.275 115.700 -0.215 0.000 2.603 23 S HA 0.375 4.846 4.470 0.001 0.000 0.229 23 S C 1.343 175.807 174.600 -0.226 0.000 0.972 23 S CA 0.553 58.640 58.200 -0.189 0.000 0.935 23 S CB -0.221 62.930 63.200 -0.081 0.000 0.769 23 S HN 0.761 nan 8.310 nan 0.000 0.536 24 A N 0.508 123.184 122.820 -0.240 0.000 2.500 24 A HA 0.301 4.622 4.320 0.001 0.000 0.267 24 A C 0.742 178.172 177.584 -0.257 0.000 1.290 24 A CA -0.356 51.464 52.037 -0.362 0.000 0.928 24 A CB 0.257 19.118 19.000 -0.232 0.000 1.066 24 A HN 0.236 nan 8.150 nan 0.000 0.516 31 N N 0.974 119.677 118.700 0.004 0.000 2.309 31 N HA 0.188 4.929 4.740 0.001 0.000 0.182 31 N C 2.291 177.787 175.510 -0.022 0.000 1.018 31 N CA 2.677 55.727 53.050 0.000 0.000 0.876 31 N CB -1.262 37.226 38.487 0.001 0.000 0.972 31 N HN 0.923 nan 8.380 nan 0.000 0.434 32 T N 0.731 115.252 114.554 -0.054 0.000 2.737 32 T HA -0.136 4.215 4.350 0.001 0.000 0.265 32 T C 1.623 176.107 174.700 -0.361 0.000 1.038 32 T CA 1.784 63.770 62.100 -0.191 0.000 1.144 32 T CB -0.544 68.280 68.868 -0.073 0.000 0.866 32 T HN 0.678 nan 8.240 nan 0.000 0.434 33 D N 0.679 121.041 120.400 -0.065 0.000 2.264 33 D HA -0.115 4.526 4.640 0.001 0.000 0.208 33 D C 2.082 178.438 176.300 0.093 0.000 0.966 33 D CA 0.391 54.451 54.000 0.100 0.000 0.864 33 D CB -0.266 40.640 40.800 0.177 0.000 0.933 33 D HN 0.445 nan 8.370 nan 0.000 0.499 34 R N 0.618 121.159 120.500 0.068 0.000 2.092 34 R HA -0.029 4.312 4.340 0.001 0.000 0.231 34 R C 2.530 178.955 176.300 0.208 0.000 1.119 34 R CA 0.769 56.971 56.100 0.171 0.000 0.970 34 R CB -0.117 30.298 30.300 0.191 0.000 0.864 34 R HN 0.140 nan 8.270 nan 0.000 0.440 35 V N 0.363 120.311 119.914 0.057 0.000 2.379 35 V HA -0.182 3.939 4.120 0.001 0.000 0.245 35 V C 1.938 178.034 176.094 0.004 0.000 1.044 35 V CA 1.484 63.733 62.300 -0.086 0.000 1.036 35 V CB -0.540 31.192 31.823 -0.152 0.000 0.664 35 V HN 0.085 nan 8.190 nan 0.000 0.453 36 F N 1.082 121.092 119.950 0.099 0.000 2.134 36 F HA -0.115 4.413 4.527 0.001 0.000 0.299 36 F C 2.308 178.157 175.800 0.082 0.000 1.097 36 F CA 1.144 59.199 58.000 0.092 0.000 1.264 36 F CB -1.137 37.931 39.000 0.113 0.000 1.001 36 F HN 0.217 nan 8.300 nan 0.000 0.479 37 D N -0.431 120.137 120.400 0.279 0.000 2.123 37 D HA -0.196 4.444 4.640 0.001 0.000 0.196 37 D C 2.191 178.620 176.300 0.214 0.000 0.992 37 D CA 0.994 55.119 54.000 0.209 0.000 0.833 37 D CB -0.660 40.248 40.800 0.180 0.000 0.954 37 D HN 0.148 nan 8.370 nan 0.000 0.455 38 F N 1.940 121.876 119.950 -0.024 0.000 2.084 38 F HA -0.075 4.453 4.527 0.001 0.000 0.296 38 F C 2.196 177.941 175.800 -0.091 0.000 1.111 38 F CA 1.205 59.129 58.000 -0.126 0.000 1.224 38 F CB -0.591 38.129 39.000 -0.466 0.000 0.991 38 F HN -0.083 nan 8.300 nan 0.000 0.471 39 E N -0.012 120.108 120.200 -0.132 0.000 2.086 39 E HA -0.272 4.079 4.350 0.001 0.000 0.200 39 E C 1.868 178.423 176.600 -0.075 0.000 1.012 39 E CA 1.791 58.078 56.400 -0.188 0.000 0.812 39 E CB -0.175 29.529 29.700 0.007 0.000 0.743 39 E HN 0.398 nan 8.360 nan 0.000 0.453 40 D N -0.214 120.209 120.400 0.038 0.000 2.117 40 D HA -0.141 4.500 4.640 0.001 0.000 0.197 40 D C 1.697 178.029 176.300 0.054 0.000 0.987 40 D CA 1.288 55.322 54.000 0.057 0.000 0.829 40 D CB -0.305 40.550 40.800 0.092 0.000 0.961 40 D HN 0.215 nan 8.370 nan 0.000 0.460 41 A N 0.148 123.018 122.820 0.085 0.000 2.121 41 A HA -0.036 4.285 4.320 0.001 0.000 0.218 41 A C 2.148 179.774 177.584 0.069 0.000 1.154 41 A CA 0.606 52.709 52.037 0.109 0.000 0.679 41 A CB -0.505 18.611 19.000 0.193 0.000 0.795 41 A HN 0.229 nan 8.150 nan 0.000 0.458 42 L N -0.778 120.435 121.223 -0.017 0.000 2.509 42 L HA -0.016 4.325 4.340 0.001 0.000 0.222 42 L C 1.223 178.068 176.870 -0.042 0.000 1.123 42 L CA 0.225 55.023 54.840 -0.069 0.000 0.856 42 L CB -0.322 41.602 42.059 -0.226 0.000 0.985 42 L HN 0.170 nan 8.230 nan 0.000 0.456 43 D N 0.687 121.080 120.400 -0.010 0.000 2.218 43 D HA -0.218 4.423 4.640 0.001 0.000 0.204 43 D C 2.182 178.518 176.300 0.061 0.000 0.976 43 D CA 1.143 55.154 54.000 0.019 0.000 0.853 43 D CB -0.021 40.800 40.800 0.036 0.000 0.939 43 D HN 0.563 nan 8.370 nan 0.000 0.481 44 Q N 0.821 120.665 119.800 0.073 0.000 2.389 44 Q HA -0.033 4.308 4.340 0.001 0.000 0.204 44 Q C 0.774 176.873 176.000 0.165 0.000 0.944 44 Q CA 0.519 56.394 55.803 0.120 0.000 0.908 44 Q CB -0.427 28.370 28.738 0.098 0.000 1.002 44 Q HN 0.225 nan 8.270 nan 0.000 0.493 45 T N -1.813 112.781 114.554 0.067 0.000 2.828 45 T HA 0.115 4.465 4.350 0.001 0.000 0.290 45 T C 0.118 174.676 174.700 -0.237 0.000 1.019 45 T CA -0.767 61.322 62.100 -0.017 0.000 1.031 45 T CB 1.545 70.379 68.868 -0.057 0.000 1.001 45 T HN 0.330 nan 8.240 nan 0.000 0.531 49 Q N 0.203 119.952 119.800 -0.086 0.000 2.079 49 Q HA 0.038 4.379 4.340 0.001 0.000 0.200 49 Q C 1.790 177.751 176.000 -0.065 0.000 0.974 49 Q CA 2.227 58.013 55.803 -0.028 0.000 0.840 49 Q CB -0.421 28.351 28.738 0.055 0.000 0.898 49 Q HN 0.604 nan 8.270 nan 0.000 0.430 50 L N -0.166 120.984 121.223 -0.122 0.000 2.046 50 L HA -0.110 4.231 4.340 0.001 0.000 0.208 50 L C 2.139 178.952 176.870 -0.095 0.000 1.077 50 L CA 1.727 56.502 54.840 -0.108 0.000 0.747 50 L CB -0.743 41.237 42.059 -0.131 0.000 0.896 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 A N -1.258 121.506 122.820 -0.093 0.000 1.883 51 A HA -0.186 4.135 4.320 0.001 0.000 0.217 51 A C 2.290 179.835 177.584 -0.064 0.000 1.186 51 A CA 2.089 54.080 52.037 -0.078 0.000 0.624 51 A CB -1.024 17.932 19.000 -0.073 0.000 0.822 51 A HN 0.242 nan 8.150 nan 0.000 0.444 52 V N 0.612 120.494 119.914 -0.054 0.000 2.295 52 V HA -0.243 3.877 4.120 0.001 0.000 0.246 52 V C 2.198 178.158 176.094 -0.222 0.000 1.049 52 V CA 2.329 64.563 62.300 -0.110 0.000 1.024 52 V CB -0.859 30.954 31.823 -0.017 0.000 0.648 52 V HN 0.505 nan 8.190 nan 0.000 0.447 53 D N -0.326 119.991 120.400 -0.138 0.000 2.123 53 D HA -0.149 4.492 4.640 0.001 0.000 0.196 53 D C 2.274 178.495 176.300 -0.131 0.000 0.992 53 D CA 1.095 55.019 54.000 -0.126 0.000 0.833 53 D CB -0.153 40.601 40.800 -0.076 0.000 0.954 53 D HN 0.406 nan 8.370 nan 0.000 0.455 54 E N 0.066 120.196 120.200 -0.117 0.000 2.112 54 E HA -0.001 4.350 4.350 0.001 0.000 0.190 54 E C 2.500 179.034 176.600 -0.110 0.000 0.979 54 E CA 0.061 56.400 56.400 -0.103 0.000 0.814 54 E CB -0.169 29.476 29.700 -0.091 0.000 0.762 54 E HN 0.332 nan 8.360 nan 0.000 0.460 55 L N 0.789 121.938 121.223 -0.124 0.000 2.056 55 L HA -0.143 4.198 4.340 0.001 0.000 0.207 55 L C 2.282 179.070 176.870 -0.137 0.000 1.078 55 L CA 1.179 55.968 54.840 -0.085 0.000 0.749 55 L CB -0.234 41.834 42.059 0.014 0.000 0.901 55 L HN -0.008 nan 8.230 nan 0.000 0.433 56 K N -0.012 120.202 120.400 -0.310 0.000 2.519 56 K HA -0.150 4.171 4.320 0.001 0.000 0.196 56 K C 1.717 178.238 176.600 -0.132 0.000 1.041 56 K CA 0.778 56.893 56.287 -0.285 0.000 0.954 56 K CB 0.034 32.302 32.500 -0.387 0.000 0.774 56 K HN 0.307 nan 8.250 nan 0.000 0.480 57 K N 0.545 120.882 120.400 -0.105 0.000 2.361 57 K HA 0.043 4.364 4.320 0.001 0.000 0.196 57 K C 0.645 177.213 176.600 -0.053 0.000 1.039 57 K CA 0.150 56.394 56.287 -0.071 0.000 1.001 57 K CB 0.198 32.656 32.500 -0.069 0.000 0.795 57 K HN 0.112 nan 8.250 nan 0.000 0.495 58 I N 0.785 121.327 120.570 -0.046 0.000 2.304 58 I HA 0.157 4.327 4.170 0.001 0.000 0.291 58 I C -2.295 173.815 176.117 -0.013 0.000 1.018 58 I CA -2.534 58.747 61.300 -0.032 0.000 1.260 58 I CB 1.572 39.551 38.000 -0.035 0.000 1.390 58 I HN -0.154 nan 8.210 nan 0.000 0.475 59 P HA -0.213 nan 4.420 nan 0.000 0.215 59 P C 0.957 178.258 177.300 0.001 0.000 1.157 59 P CA 1.537 64.632 63.100 -0.009 0.000 0.874 59 P CB -0.013 31.675 31.700 -0.020 0.000 0.790 60 E N -0.479 119.712 120.200 -0.015 0.000 2.153 60 E HA -0.104 4.247 4.350 0.001 0.000 0.194 60 E C 2.037 178.642 176.600 0.008 0.000 0.988 60 E CA 1.132 57.513 56.400 -0.031 0.000 0.811 60 E CB -1.457 28.202 29.700 -0.068 0.000 0.746 60 E HN 0.149 nan 8.360 nan 0.000 0.466 61 V N 2.756 122.709 119.914 0.065 0.000 2.302 61 V HA -0.204 3.917 4.120 0.001 0.000 0.243 61 V C 2.469 178.757 176.094 0.322 0.000 1.036 61 V CA 1.711 64.126 62.300 0.192 0.000 1.020 61 V CB -0.790 31.151 31.823 0.196 0.000 0.657 61 V HN 0.320 nan 8.190 nan 0.000 0.453 62 N N 0.560 119.380 118.700 0.199 0.000 2.258 62 N HA -0.220 4.521 4.740 0.001 0.000 0.187 62 N C 1.760 177.377 175.510 0.180 0.000 1.012 62 N CA 1.675 54.828 53.050 0.172 0.000 0.870 62 N CB 0.029 38.541 38.487 0.043 0.000 0.977 62 N HN 0.489 nan 8.380 nan 0.000 0.434 63 A N 1.351 124.242 122.820 0.118 0.000 1.873 63 A HA -0.052 4.269 4.320 0.001 0.000 0.215 63 A C 2.451 180.094 177.584 0.099 0.000 1.186 63 A CA 0.792 52.871 52.037 0.071 0.000 0.616 63 A CB -0.651 18.355 19.000 0.010 0.000 0.823 63 A HN 0.316 nan 8.150 nan 0.000 0.442 64 L N -2.147 119.156 121.223 0.132 0.000 2.141 64 L HA -0.142 4.198 4.340 0.001 0.000 0.209 64 L C 2.457 179.401 176.870 0.124 0.000 1.094 64 L CA 1.134 56.076 54.840 0.169 0.000 0.763 64 L CB -0.636 41.547 42.059 0.207 0.000 0.908 64 L HN 0.352 nan 8.230 nan 0.000 0.437 65 F N 0.291 120.321 119.950 0.134 0.000 2.171 65 F HA -0.189 4.339 4.527 0.001 0.000 0.300 65 F C 2.726 178.453 175.800 -0.121 0.000 1.090 65 F CA 1.479 59.491 58.000 0.020 0.000 1.293 65 F CB -0.309 38.769 39.000 0.130 0.000 1.013 65 F HN -0.010 nan 8.300 nan 0.000 0.486 66 S N -0.393 115.378 115.700 0.118 0.000 2.368 66 S HA -0.171 4.300 4.470 0.001 0.000 0.224 66 S C 1.759 176.356 174.600 -0.004 0.000 1.029 66 S CA 1.391 59.620 58.200 0.048 0.000 0.988 66 S CB -0.338 62.895 63.200 0.055 0.000 0.838 66 S HN 0.456 nan 8.310 nan 0.000 0.462 67 E N 0.421 120.623 120.200 0.003 0.000 2.299 67 E HA 0.123 4.474 4.350 0.001 0.000 0.193 67 E C -0.140 176.423 176.600 -0.062 0.000 0.998 67 E CA -0.115 56.296 56.400 0.018 0.000 0.851 67 E CB 0.118 29.890 29.700 0.120 0.000 0.795 67 E HN 0.108 nan 8.360 nan 0.000 0.492 68 R N -0.140 120.193 120.500 -0.279 0.000 3.336 68 R HA -0.190 4.151 4.340 0.001 0.000 0.260 68 R C -0.935 175.280 176.300 -0.141 0.000 1.032 68 R CA 0.505 56.217 56.100 -0.646 0.000 0.693 68 R CB -2.525 27.508 30.300 -0.446 0.000 1.134 68 R HN 0.307 nan 8.270 nan 0.000 0.433 69 W N 1.124 122.384 121.300 -0.067 0.000 2.264 69 W HA 0.306 4.967 4.660 0.001 0.000 0.331 69 W C -0.074 176.577 176.519 0.220 0.000 1.364 69 W CA 0.364 57.764 57.345 0.092 0.000 1.253 69 W CB 0.420 29.928 29.460 0.080 0.000 1.215 69 W HN 0.267 nan 8.180 nan 0.000 0.561 70 L N 8.793 129.534 121.223 -0.803 0.000 2.409 70 L HA 0.446 4.787 4.340 0.001 0.000 0.262 70 L C -1.809 174.288 176.870 -1.289 0.000 0.992 70 L CA -2.423 51.946 54.840 -0.785 0.000 0.817 70 L CB 2.393 44.307 42.059 -0.242 0.000 1.350 70 L HN 0.312 nan 8.230 nan 0.000 0.411 71 P HA 0.136 nan 4.420 nan 0.000 0.271 71 P C -0.633 176.609 177.300 -0.097 0.000 1.216 71 P CA -0.292 62.542 63.100 -0.444 0.000 0.776 71 P CB 1.016 32.748 31.700 0.052 0.000 0.881 72 A N 5.448 128.306 122.820 0.064 0.000 2.466 72 A HA 0.366 4.687 4.320 0.001 0.000 0.238 72 A C -1.681 176.040 177.584 0.229 0.000 1.074 72 A CA -0.878 51.237 52.037 0.130 0.000 0.774 72 A CB -1.356 17.755 19.000 0.185 0.000 1.015 72 A HN 0.484 nan 8.150 nan 0.000 0.498 73 P HA 0.439 nan 4.420 nan 0.000 0.271 73 P C -0.996 176.376 177.300 0.121 0.000 1.218 73 P CA 0.220 63.326 63.100 0.010 0.000 0.780 73 P CB 0.391 32.055 31.700 -0.060 0.000 0.901 74 F N -0.958 119.025 119.950 0.055 0.000 2.576 74 F HA 0.593 5.120 4.527 0.001 0.000 0.313 74 F C -0.564 175.205 175.800 -0.052 0.000 1.078 74 F CA -1.479 56.499 58.000 -0.037 0.000 0.921 74 F CB 1.179 40.077 39.000 -0.171 0.000 1.232 74 F HN 0.074 nan 8.300 nan 0.000 0.459 75 N N 2.786 121.550 118.700 0.108 0.000 2.437 75 N HA 0.327 5.067 4.740 0.001 0.000 0.259 75 N C 0.467 176.024 175.510 0.079 0.000 0.983 75 N CA -0.578 52.502 53.050 0.049 0.000 0.937 75 N CB 1.271 39.764 38.487 0.009 0.000 1.122 75 N HN 0.908 nan 8.380 nan 0.000 0.499 76 L N 1.851 123.138 121.223 0.108 0.000 2.081 76 L HA -0.209 4.132 4.340 0.001 0.000 0.212 76 L C 1.184 178.029 176.870 -0.042 0.000 1.080 76 L CA 1.250 56.113 54.840 0.038 0.000 0.754 76 L CB -0.122 41.959 42.059 0.037 0.000 0.893 76 L HN 0.618 nan 8.230 nan 0.000 0.433 77 D N -0.293 120.092 120.400 -0.025 0.000 2.144 77 D HA -0.176 4.465 4.640 0.001 0.000 0.200 77 D C 1.607 177.886 176.300 -0.036 0.000 0.978 77 D CA 1.218 55.198 54.000 -0.034 0.000 0.833 77 D CB -0.104 40.683 40.800 -0.021 0.000 0.961 77 D HN 0.440 nan 8.370 nan 0.000 0.470 78 D N 0.532 120.913 120.400 -0.032 0.000 2.194 78 D HA -0.021 4.620 4.640 0.001 0.000 0.204 78 D C 2.427 178.694 176.300 -0.056 0.000 0.964 78 D CA 0.175 54.158 54.000 -0.029 0.000 0.846 78 D CB 0.186 40.975 40.800 -0.017 0.000 0.962 78 D HN 0.231 nan 8.370 nan 0.000 0.490 79 L N 0.956 122.106 121.223 -0.122 0.000 2.056 79 L HA -0.113 4.228 4.340 0.001 0.000 0.207 79 L C 2.614 179.430 176.870 -0.089 0.000 1.078 79 L CA 0.887 55.614 54.840 -0.189 0.000 0.749 79 L CB -0.373 41.452 42.059 -0.389 0.000 0.901 79 L HN -0.042 nan 8.230 nan 0.000 0.433 80 A N 0.073 122.827 122.820 -0.110 0.000 2.019 80 A HA -0.199 4.121 4.320 0.001 0.000 0.219 80 A C 2.135 179.732 177.584 0.022 0.000 1.164 80 A CA 1.433 53.379 52.037 -0.151 0.000 0.644 80 A CB -0.319 18.581 19.000 -0.166 0.000 0.805 80 A HN 0.339 nan 8.150 nan 0.000 0.449 81 K N -0.595 119.830 120.400 0.041 0.000 2.525 81 K HA 0.222 4.543 4.320 0.001 0.000 0.192 81 K C -0.034 176.630 176.600 0.106 0.000 1.029 81 K CA -0.169 56.164 56.287 0.077 0.000 1.029 81 K CB -0.197 32.324 32.500 0.034 0.000 0.814 81 K HN 0.432 nan 8.250 nan 0.000 0.503 82 L N 1.462 122.770 121.223 0.141 0.000 2.475 82 L HA 0.160 4.501 4.340 0.001 0.000 0.253 82 L C -2.000 174.923 176.870 0.089 0.000 1.198 82 L CA -2.216 52.694 54.840 0.118 0.000 0.814 82 L CB -0.014 42.119 42.059 0.123 0.000 1.134 82 L HN -0.147 nan 8.230 nan 0.000 0.478 83 P HA -0.054 nan 4.420 nan 0.000 0.270 83 P C 0.209 177.354 177.300 -0.258 0.000 1.221 83 P CA -0.113 62.935 63.100 -0.086 0.000 0.788 83 P CB 0.528 32.207 31.700 -0.035 0.000 0.904 84 E N 1.242 121.239 120.200 -0.339 0.000 2.048 84 E HA -0.184 4.166 4.350 0.001 0.000 0.202 84 E C 1.936 178.395 176.600 -0.235 0.000 1.021 84 E CA 2.453 58.583 56.400 -0.450 0.000 0.825 84 E CB -1.137 28.421 29.700 -0.237 0.000 0.756 84 E HN 0.625 nan 8.360 nan 0.000 0.454 85 G N -0.570 108.179 108.800 -0.085 0.000 3.042 85 G HA2 0.021 3.982 3.960 0.001 0.000 0.212 85 G HA3 0.021 3.982 3.960 0.001 0.000 0.212 85 G C 0.315 175.244 174.900 0.048 0.000 1.166 85 G CA 0.436 45.536 45.100 0.000 0.000 0.767 85 G HN 0.398 nan 8.290 nan 0.000 0.546 86 T N -1.438 113.154 114.554 0.063 0.000 2.900 86 T HA 0.171 4.521 4.350 0.001 0.000 0.307 86 T C 1.567 176.368 174.700 0.168 0.000 1.065 86 T CA -0.389 61.779 62.100 0.113 0.000 1.105 86 T CB 1.475 70.416 68.868 0.121 0.000 0.979 86 T HN -0.037 nan 8.240 nan 0.000 0.544 87 L N 2.916 124.247 121.223 0.180 0.000 2.043 87 L HA 0.114 4.455 4.340 0.001 0.000 0.212 87 L C 2.524 179.605 176.870 0.351 0.000 1.075 87 L CA 2.614 57.580 54.840 0.209 0.000 0.752 87 L CB -1.379 40.775 42.059 0.159 0.000 0.891 87 L HN 0.979 nan 8.230 nan 0.000 0.432 88 G N -1.898 107.153 108.800 0.419 0.000 2.459 88 G HA2 -0.395 3.566 3.960 0.001 0.000 0.217 88 G HA3 -0.395 3.566 3.960 0.001 0.000 0.217 88 G C 1.526 176.503 174.900 0.129 0.000 1.183 88 G CA 1.110 46.368 45.100 0.264 0.000 0.776 88 G HN 0.620 nan 8.290 nan 0.000 0.552 89 H N -0.066 119.045 119.070 0.067 0.000 2.319 89 H HA -0.066 4.490 4.556 0.001 0.000 0.299 89 H C 2.686 178.037 175.328 0.038 0.000 1.092 89 H CA 1.927 57.994 56.048 0.032 0.000 1.302 89 H CB -0.115 29.666 29.762 0.033 0.000 1.373 89 H HN 0.132 nan 8.280 nan 0.000 0.497 90 V N 0.061 120.092 119.914 0.196 0.000 2.295 90 V HA -0.291 3.830 4.120 0.001 0.000 0.246 90 V C 2.146 178.290 176.094 0.083 0.000 1.049 90 V CA 2.113 64.491 62.300 0.130 0.000 1.024 90 V CB -0.923 30.976 31.823 0.127 0.000 0.648 90 V HN 0.482 nan 8.190 nan 0.000 0.447 91 Y N 1.447 121.731 120.300 -0.025 0.000 2.114 91 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 91 Y C 2.447 178.281 175.900 -0.111 0.000 1.143 91 Y CA 1.516 59.575 58.100 -0.068 0.000 1.135 91 Y CB -0.834 37.620 38.460 -0.009 0.000 0.980 91 Y HN 0.138 nan 8.280 nan 0.000 0.499 92 A N 0.501 123.200 122.820 -0.202 0.000 1.877 92 A HA -0.210 4.111 4.320 0.001 0.000 0.216 92 A C 2.447 179.879 177.584 -0.254 0.000 1.186 92 A CA 2.830 54.695 52.037 -0.287 0.000 0.620 92 A CB -1.391 17.471 19.000 -0.231 0.000 0.822 92 A HN 0.501 nan 8.150 nan 0.000 0.443 93 R N 0.876 121.232 120.500 -0.239 0.000 2.091 93 R HA -0.088 4.253 4.340 0.001 0.000 0.238 93 R C 1.363 177.586 176.300 -0.128 0.000 1.136 93 R CA 1.900 57.884 56.100 -0.193 0.000 0.959 93 R CB -1.412 28.777 30.300 -0.185 0.000 0.856 93 R HN 0.937 nan 8.270 nan 0.000 0.437 97 A N 2.062 124.847 122.820 -0.058 0.000 2.016 97 A HA -0.003 4.318 4.320 0.001 0.000 0.217 97 A C 1.331 178.896 177.584 -0.031 0.000 1.162 97 A CA 0.989 53.002 52.037 -0.039 0.000 0.662 97 A CB -0.050 18.927 19.000 -0.037 0.000 0.812 97 A HN 0.241 nan 8.150 nan 0.000 0.450 105 Y N -1.531 118.866 120.300 0.162 0.000 2.728 105 Y HA 0.567 5.118 4.550 0.001 0.000 0.330 105 Y C -0.632 175.168 175.900 -0.167 0.000 1.234 105 Y CA -2.073 56.068 58.100 0.067 0.000 1.070 105 Y CB 0.612 39.079 38.460 0.012 0.000 1.300 105 Y HN -0.185 nan 8.280 nan 0.000 0.467 106 K N 2.243 122.422 120.400 -0.369 0.000 2.310 106 K HA 0.243 4.564 4.320 0.001 0.000 0.290 106 K C -0.957 175.545 176.600 -0.162 0.000 1.077 106 K CA -0.325 55.758 56.287 -0.341 0.000 0.922 106 K CB 0.426 32.621 32.500 -0.509 0.000 1.057 106 K HN 0.602 nan 8.250 nan 0.000 0.479 107 K N 2.460 122.774 120.400 -0.144 0.000 2.205 107 K HA 0.287 4.608 4.320 0.001 0.000 0.279 107 K C -0.720 175.865 176.600 -0.025 0.000 1.027 107 K CA -0.606 55.648 56.287 -0.055 0.000 0.932 107 K CB 1.659 34.084 32.500 -0.125 0.000 1.032 107 K HN 0.221 nan 8.250 nan 0.000 0.466 108 V N 4.397 124.320 119.914 0.016 0.000 2.735 108 V HA 0.313 4.434 4.120 0.001 0.000 0.310 108 V C -2.166 173.948 176.094 0.033 0.000 1.061 108 V CA -1.763 60.549 62.300 0.020 0.000 0.913 108 V CB 1.910 33.748 31.823 0.026 0.000 1.005 108 V HN 0.781 nan 8.190 nan 0.000 0.428 109 P HA 0.237 nan 4.420 nan 0.000 0.276 109 P C -0.590 176.743 177.300 0.055 0.000 1.243 109 P CA -0.115 63.006 63.100 0.036 0.000 0.768 109 P CB 0.916 32.631 31.700 0.026 0.000 0.856 110 V N 4.570 124.526 119.914 0.069 0.000 2.403 110 V HA -0.034 4.086 4.120 0.001 0.000 0.265 110 V C 1.448 177.590 176.094 0.081 0.000 1.034 110 V CA 0.386 62.746 62.300 0.101 0.000 1.036 110 V CB 0.701 32.610 31.823 0.143 0.000 1.032 110 V HN 0.421 nan 8.190 nan 0.000 0.478 111 V N 3.582 123.547 119.914 0.086 0.000 3.484 111 V HA 0.199 4.320 4.120 0.001 0.000 0.252 111 V C 0.388 176.530 176.094 0.081 0.000 1.282 111 V CA 0.915 63.256 62.300 0.069 0.000 1.104 111 V CB 0.648 32.506 31.823 0.058 0.000 0.868 111 V HN 1.058 nan 8.190 nan 0.000 0.457 112 D N -2.751 117.717 120.400 0.114 0.000 2.838 112 D HA 0.114 4.755 4.640 0.001 0.000 0.334 112 D C 0.045 176.473 176.300 0.213 0.000 1.315 112 D CA -0.342 53.738 54.000 0.134 0.000 0.917 112 D CB 0.270 41.137 40.800 0.111 0.000 1.435 112 D HN -0.199 nan 8.370 nan 0.000 0.517 113 D N -0.249 120.301 120.400 0.250 0.000 2.144 113 D HA 0.015 4.656 4.640 0.001 0.000 0.200 113 D C 1.973 178.513 176.300 0.399 0.000 0.978 113 D CA 0.831 55.087 54.000 0.425 0.000 0.833 113 D CB 0.214 41.258 40.800 0.407 0.000 0.961 113 D HN 0.374 nan 8.370 nan 0.000 0.470 114 I N 1.377 122.089 120.570 0.238 0.000 2.202 114 I HA -0.248 3.923 4.170 0.001 0.000 0.242 114 I C 2.486 178.681 176.117 0.129 0.000 1.091 114 I CA 1.141 62.539 61.300 0.164 0.000 1.368 114 I CB -0.181 37.886 38.000 0.112 0.000 1.058 114 I HN -0.017 nan 8.210 nan 0.000 0.410 115 S N 0.107 115.888 115.700 0.134 0.000 2.402 115 S HA -0.247 4.224 4.470 0.001 0.000 0.229 115 S C 2.039 176.714 174.600 0.125 0.000 1.021 115 S CA 0.836 59.102 58.200 0.110 0.000 0.974 115 S CB -0.851 62.411 63.200 0.103 0.000 0.800 115 S HN 0.506 nan 8.310 nan 0.000 0.484 116 Y N 2.547 122.887 120.300 0.066 0.000 2.089 116 Y HA 0.001 4.552 4.550 0.001 0.000 0.282 116 Y C 2.166 178.062 175.900 -0.007 0.000 1.139 116 Y CA 1.308 59.417 58.100 0.016 0.000 1.123 116 Y CB -0.939 37.515 38.460 -0.009 0.000 0.980 116 Y HN 0.280 nan 8.280 nan 0.000 0.493 117 L N 1.292 122.327 121.223 -0.314 0.000 2.127 117 L HA -0.089 4.252 4.340 0.001 0.000 0.211 117 L C 1.479 178.278 176.870 -0.118 0.000 1.089 117 L CA 1.526 56.188 54.840 -0.296 0.000 0.757 117 L CB -0.966 41.139 42.059 0.076 0.000 0.899 117 L HN 0.193 nan 8.230 nan 0.000 0.434 121 W N 2.138 123.344 121.300 -0.158 0.000 2.333 121 W HA -0.195 4.465 4.660 0.001 0.000 0.316 121 W C 1.952 178.363 176.519 -0.178 0.000 1.215 121 W CA 2.173 59.436 57.345 -0.136 0.000 1.278 121 W CB -0.099 29.288 29.460 -0.121 0.000 1.154 121 W HN 0.122 nan 8.180 nan 0.000 0.486 122 R N 0.383 120.687 120.500 -0.327 0.000 2.081 122 R HA -0.128 4.212 4.340 0.001 0.000 0.235 122 R C 2.457 178.211 176.300 -0.910 0.000 1.131 122 R CA 2.141 57.867 56.100 -0.625 0.000 0.960 122 R CB -0.704 29.197 30.300 -0.664 0.000 0.856 122 R HN 0.106 nan 8.270 nan 0.000 0.436 123 S N -0.166 115.113 115.700 -0.701 0.000 2.402 123 S HA -0.121 4.350 4.470 0.001 0.000 0.229 123 S C 2.012 176.446 174.600 -0.277 0.000 1.021 123 S CA 1.765 59.729 58.200 -0.392 0.000 0.974 123 S CB -0.136 62.991 63.200 -0.121 0.000 0.800 123 S HN 0.573 nan 8.310 nan 0.000 0.484 124 T N -0.563 113.761 114.554 -0.384 0.000 2.978 124 T HA 0.060 4.411 4.350 0.001 0.000 0.248 124 T C 1.731 175.780 174.700 -1.084 0.000 1.018 124 T CA 0.427 62.214 62.100 -0.522 0.000 1.026 124 T CB -0.674 68.132 68.868 -0.103 0.000 1.032 124 T HN 0.634 nan 8.240 nan 0.000 0.485 125 H N 1.173 119.438 119.070 -1.341 0.000 2.460 125 H HA -0.123 4.434 4.556 0.001 0.000 0.297 125 H C 1.403 176.116 175.328 -1.026 0.000 1.103 125 H CA 1.791 56.798 56.048 -1.736 0.000 1.292 125 H CB -0.487 28.025 29.762 -2.082 0.000 1.376 125 H HN 0.408 nan 8.280 nan 0.000 0.531 126 D N 0.259 120.016 120.400 -1.071 0.000 2.312 126 D HA -0.012 4.628 4.640 0.001 0.000 0.211 126 D C 2.071 178.094 176.300 -0.462 0.000 0.964 126 D CA 0.603 54.261 54.000 -0.570 0.000 0.877 126 D CB -0.042 40.557 40.800 -0.336 0.000 0.924 126 D HN 0.495 nan 8.370 nan 0.000 0.515 127 I N -0.339 119.734 120.570 -0.828 0.000 2.480 127 I HA -0.195 3.975 4.170 0.001 0.000 0.251 127 I C 1.531 177.184 176.117 -0.773 0.000 1.124 127 I CA 0.336 61.044 61.300 -0.986 0.000 1.444 127 I CB -0.212 37.019 38.000 -1.283 0.000 1.098 127 I HN 0.036 nan 8.210 nan 0.000 0.428 128 Y N 1.770 121.628 120.300 -0.736 0.000 2.030 128 Y HA -0.387 4.163 4.550 0.001 0.000 0.272 128 Y C 2.944 178.656 175.900 -0.314 0.000 1.185 128 Y CA 1.726 59.546 58.100 -0.466 0.000 1.120 128 Y CB -1.950 36.368 38.460 -0.236 0.000 0.955 128 Y HN 0.464 nan 8.280 nan 0.000 0.495 129 H N -0.015 119.051 119.070 -0.007 0.000 2.422 129 H HA -0.097 4.459 4.556 0.001 0.000 0.298 129 H C 2.189 177.534 175.328 0.028 0.000 1.098 129 H CA 2.091 58.176 56.048 0.062 0.000 1.315 129 H CB -1.038 28.773 29.762 0.082 0.000 1.382 129 H HN 0.337 nan 8.280 nan 0.000 0.523 130 V N 0.111 119.705 119.914 -0.534 0.000 2.358 130 V HA -0.140 3.981 4.120 0.001 0.000 0.246 130 V C 2.482 178.499 176.094 -0.128 0.000 1.047 130 V CA 1.315 63.455 62.300 -0.267 0.000 1.035 130 V CB -0.949 30.726 31.823 -0.248 0.000 0.658 130 V HN 0.262 nan 8.190 nan 0.000 0.452 131 V N 1.171 120.995 119.914 -0.150 0.000 2.346 131 V HA 0.004 4.125 4.120 0.001 0.000 0.244 131 V C 3.135 179.190 176.094 -0.064 0.000 1.037 131 V CA 1.966 64.233 62.300 -0.054 0.000 1.029 131 V CB -1.222 30.615 31.823 0.023 0.000 0.663 131 V HN 0.644 nan 8.190 nan 0.000 0.454 132 A N -0.203 122.532 122.820 -0.141 0.000 2.015 132 A HA 0.248 4.569 4.320 0.001 0.000 0.219 132 A C 1.839 179.308 177.584 -0.192 0.000 1.163 132 A CA 1.222 53.093 52.037 -0.277 0.000 0.646 132 A CB -0.801 17.917 19.000 -0.470 0.000 0.806 132 A HN 1.444 nan 8.150 nan 0.000 0.448 133 G N -1.751 106.981 108.800 -0.115 0.000 2.401 133 G HA2 -0.168 3.793 3.960 0.001 0.000 0.283 133 G HA3 -0.168 3.793 3.960 0.001 0.000 0.283 133 G C -0.366 174.274 174.900 -0.434 0.000 1.117 133 G CA 0.107 45.087 45.100 -0.201 0.000 1.051 133 G HN 0.370 nan 8.290 nan 0.000 0.510 134 F N -0.105 119.886 119.950 0.067 0.000 2.563 134 F HA 0.507 5.035 4.527 0.001 0.000 0.316 134 F C 0.427 176.283 175.800 0.094 0.000 1.076 134 F CA -1.050 57.002 58.000 0.087 0.000 0.921 134 F CB 1.546 40.598 39.000 0.088 0.000 1.209 134 F HN 0.035 nan 8.300 nan 0.000 0.462 135 D N -0.053 120.484 120.400 0.229 0.000 2.360 135 D HA 0.123 4.764 4.640 0.001 0.000 0.242 135 D C 1.216 177.498 176.300 -0.031 0.000 1.184 135 D CA 0.238 54.294 54.000 0.094 0.000 0.930 135 D CB 1.034 41.880 40.800 0.077 0.000 1.161 135 D HN 0.670 nan 8.370 nan 0.000 0.447 136 T N -2.363 112.111 114.554 -0.132 0.000 3.085 136 T HA -0.072 4.279 4.350 0.001 0.000 0.263 136 T C 0.796 175.434 174.700 -0.104 0.000 1.127 136 T CA -0.170 61.791 62.100 -0.233 0.000 1.103 136 T CB -0.449 68.285 68.868 -0.223 0.000 0.921 136 T HN 0.470 nan 8.240 nan 0.000 0.510 137 N N 1.143 119.814 118.700 -0.048 0.000 2.263 137 N HA 0.148 4.889 4.740 0.001 0.000 0.239 137 N C 1.118 176.627 175.510 -0.002 0.000 1.317 137 N CA -0.383 52.640 53.050 -0.045 0.000 0.909 137 N CB 0.127 38.569 38.487 -0.075 0.000 1.171 137 N HN -0.134 nan 8.380 nan 0.000 0.492 138 V N -0.887 119.006 119.914 -0.034 0.000 2.287 138 V HA -0.251 3.870 4.120 0.001 0.000 0.248 138 V C 1.793 178.046 176.094 0.266 0.000 1.053 138 V CA 1.675 64.017 62.300 0.070 0.000 1.027 138 V CB -1.046 30.778 31.823 0.002 0.000 0.646 138 V HN 0.562 nan 8.190 nan 0.000 0.447 139 F N 1.280 121.279 119.950 0.081 0.000 2.186 139 F HA 0.042 4.570 4.527 0.001 0.000 0.299 139 F C 2.431 178.302 175.800 0.118 0.000 1.090 139 F CA 0.908 58.963 58.000 0.092 0.000 1.307 139 F CB -1.750 37.299 39.000 0.082 0.000 1.019 139 F HN 0.215 nan 8.300 nan 0.000 0.489 140 G N -0.374 108.607 108.800 0.301 0.000 2.418 140 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 140 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 140 G C 1.728 176.724 174.900 0.160 0.000 1.158 140 G CA 0.564 45.833 45.100 0.282 0.000 0.771 140 G HN 0.190 nan 8.290 nan 0.000 0.545 141 E N 0.427 120.699 120.200 0.119 0.000 2.072 141 E HA -0.057 4.294 4.350 0.001 0.000 0.191 141 E C 2.706 179.359 176.600 0.089 0.000 0.985 141 E CA 0.378 56.831 56.400 0.088 0.000 0.801 141 E CB -0.169 29.594 29.700 0.105 0.000 0.750 141 E HN 0.339 nan 8.360 nan 0.000 0.452 142 I N 0.321 120.980 120.570 0.148 0.000 2.315 142 I HA -0.130 4.040 4.170 0.001 0.000 0.248 142 I C 2.379 178.525 176.117 0.049 0.000 1.117 142 I CA 1.210 62.595 61.300 0.142 0.000 1.404 142 I CB -1.678 36.434 38.000 0.188 0.000 1.071 142 I HN 0.053 nan 8.210 nan 0.000 0.419 143 G N 1.304 110.103 108.800 -0.002 0.000 2.421 143 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 143 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 143 G C 1.774 176.270 174.900 -0.672 0.000 1.171 143 G CA 0.654 45.665 45.100 -0.148 0.000 0.775 143 G HN 0.345 nan 8.290 nan 0.000 0.543 144 L N 0.202 120.907 121.223 -0.864 0.000 2.083 144 L HA -0.057 4.284 4.340 0.001 0.000 0.209 144 L C 2.734 179.557 176.870 -0.079 0.000 1.083 144 L CA 1.824 56.250 54.840 -0.690 0.000 0.752 144 L CB -0.368 41.524 42.059 -0.279 0.000 0.899 144 L HN 0.128 nan 8.230 nan 0.000 0.433 145 Q N -0.220 119.604 119.800 0.040 0.000 2.170 145 Q HA -0.101 4.240 4.340 0.001 0.000 0.203 145 Q C 2.302 178.430 176.000 0.212 0.000 0.976 145 Q CA 1.547 57.468 55.803 0.196 0.000 0.858 145 Q CB -0.532 28.311 28.738 0.175 0.000 0.907 145 Q HN 0.704 nan 8.270 nan 0.000 0.433 146 A N 0.154 123.062 122.820 0.147 0.000 1.930 146 A HA -0.143 4.178 4.320 0.001 0.000 0.217 146 A C 1.912 179.598 177.584 0.170 0.000 1.175 146 A CA 0.924 53.087 52.037 0.209 0.000 0.627 146 A CB -0.731 18.390 19.000 0.203 0.000 0.815 146 A HN 0.336 nan 8.150 nan 0.000 0.443 147 F N -0.715 119.227 119.950 -0.013 0.000 2.134 147 F HA -0.137 4.391 4.527 0.001 0.000 0.299 147 F C 1.875 177.672 175.800 -0.006 0.000 1.097 147 F CA 1.764 59.759 58.000 -0.008 0.000 1.264 147 F CB -0.406 38.631 39.000 0.062 0.000 1.001 147 F HN 0.267 nan 8.300 nan 0.000 0.479 148 F N 0.029 120.118 119.950 0.232 0.000 2.146 148 F HA -0.133 4.395 4.527 0.001 0.000 0.298 148 F C 2.080 177.877 175.800 -0.004 0.000 1.096 148 F CA 1.403 59.495 58.000 0.154 0.000 1.275 148 F CB -0.668 38.484 39.000 0.253 0.000 1.008 148 F HN 0.043 nan 8.300 nan 0.000 0.480 149 L N 0.205 121.448 121.223 0.033 0.000 2.141 149 L HA -0.031 4.310 4.340 0.001 0.000 0.209 149 L C 2.371 179.112 176.870 -0.215 0.000 1.094 149 L CA 1.844 56.658 54.840 -0.043 0.000 0.763 149 L CB -1.023 41.114 42.059 0.130 0.000 0.908 149 L HN 0.115 nan 8.230 nan 0.000 0.437 150 A N -1.443 121.078 122.820 -0.498 0.000 1.969 150 A HA -0.181 4.140 4.320 0.001 0.000 0.218 150 A C 2.182 179.422 177.584 -0.573 0.000 1.169 150 A CA 1.621 53.096 52.037 -0.937 0.000 0.635 150 A CB -0.330 17.879 19.000 -1.318 0.000 0.810 150 A HN 0.627 nan 8.150 nan 0.000 0.445 151 Q N -0.885 118.618 119.800 -0.495 0.000 2.063 151 Q HA 0.019 4.359 4.340 0.001 0.000 0.194 151 Q C 0.063 175.838 176.000 -0.376 0.000 0.974 151 Q CA 1.416 56.969 55.803 -0.417 0.000 0.827 151 Q CB 0.102 28.601 28.738 -0.398 0.000 0.902 151 Q HN 0.666 nan 8.270 nan 0.000 0.462 152 T N 0.109 114.352 114.554 -0.519 0.000 3.133 152 T HA 0.381 4.732 4.350 0.001 0.000 0.368 152 T C -2.887 171.519 174.700 -0.491 0.000 1.190 152 T CA -1.905 59.909 62.100 -0.477 0.000 1.282 152 T CB 1.406 69.987 68.868 -0.478 0.000 1.042 152 T HN -0.106 nan 8.240 nan 0.000 0.536 153 P HA 0.409 nan 4.420 nan 0.000 0.271 153 P C -0.111 177.102 177.300 -0.145 0.000 1.226 153 P CA -0.400 62.592 63.100 -0.181 0.000 0.765 153 P CB 0.379 32.012 31.700 -0.112 0.000 0.835 154 I N 0.965 121.464 120.570 -0.118 0.000 2.689 154 I HA 0.546 4.717 4.170 0.001 0.000 0.299 154 I C -1.780 174.229 176.117 -0.181 0.000 1.059 154 I CA -3.201 58.015 61.300 -0.139 0.000 1.055 154 I CB 2.414 40.324 38.000 -0.151 0.000 1.243 154 I HN 0.015 nan 8.210 nan 0.000 0.425 155 P HA -0.240 nan 4.420 nan 0.000 0.215 155 P C 1.680 178.813 177.300 -0.279 0.000 1.163 155 P CA 1.516 64.483 63.100 -0.221 0.000 0.894 155 P CB 0.195 31.760 31.700 -0.225 0.000 0.791 156 I N -0.080 120.261 120.570 -0.382 0.000 2.248 156 I HA -0.247 3.924 4.170 0.001 0.000 0.248 156 I C 2.213 178.185 176.117 -0.242 0.000 1.107 156 I CA 1.670 62.718 61.300 -0.420 0.000 1.373 156 I CB -0.817 36.897 38.000 -0.478 0.000 1.055 156 I HN -0.137 nan 8.210 nan 0.000 0.418 157 S N -0.464 115.121 115.700 -0.193 0.000 2.356 157 S HA -0.066 4.404 4.470 0.001 0.000 0.223 157 S C 1.146 175.762 174.600 0.026 0.000 1.032 157 S CA 0.896 59.084 58.200 -0.021 0.000 1.005 157 S CB -0.474 62.771 63.200 0.076 0.000 0.867 157 S HN 0.261 nan 8.310 nan 0.000 0.449 161 L N 0.370 121.752 121.223 0.265 0.000 1.988 161 L HA -0.065 4.276 4.340 0.001 0.000 0.207 161 L C 2.510 179.531 176.870 0.252 0.000 1.071 161 L CA 2.151 57.125 54.840 0.223 0.000 0.744 161 L CB -0.146 42.003 42.059 0.150 0.000 0.893 161 L HN 0.159 nan 8.230 nan 0.000 0.433 162 S N -0.592 115.264 115.700 0.261 0.000 2.365 162 S HA -0.267 4.204 4.470 0.001 0.000 0.225 162 S C 1.802 176.640 174.600 0.397 0.000 1.039 162 S CA 1.879 60.251 58.200 0.287 0.000 1.033 162 S CB -0.663 62.688 63.200 0.251 0.000 0.887 162 S HN 0.438 nan 8.310 nan 0.000 0.447 163 F N 2.834 123.034 119.950 0.417 0.000 2.065 163 F HA 0.011 4.539 4.527 0.001 0.000 0.298 163 F C 1.581 177.538 175.800 0.261 0.000 1.112 163 F CA 0.912 59.143 58.000 0.385 0.000 1.212 163 F CB -1.241 38.081 39.000 0.536 0.000 0.975 163 F HN 0.215 nan 8.300 nan 0.000 0.476 169 S N 2.220 117.959 115.700 0.066 0.000 2.382 169 S HA -0.044 4.426 4.470 0.001 0.000 0.228 169 S C 1.957 176.443 174.600 -0.190 0.000 1.027 169 S CA 1.301 59.399 58.200 -0.171 0.000 0.991 169 S CB -0.634 62.291 63.200 -0.457 0.000 0.823 169 S HN 0.435 nan 8.310 nan 0.000 0.469 170 L N -0.968 120.132 121.223 -0.204 0.000 2.023 170 L HA 0.039 4.380 4.340 0.001 0.000 0.205 170 L C 2.434 178.999 176.870 -0.509 0.000 1.073 170 L CA 1.405 55.995 54.840 -0.416 0.000 0.745 170 L CB -0.436 41.267 42.059 -0.594 0.000 0.900 170 L HN 0.289 nan 8.230 nan 0.000 0.435 171 Y N -0.583 119.689 120.300 -0.047 0.000 2.503 171 Y HA 0.018 4.569 4.550 0.001 0.000 0.277 171 Y C 1.008 176.910 175.900 0.003 0.000 1.102 171 Y CA -0.137 57.946 58.100 -0.028 0.000 1.261 171 Y CB 0.247 38.683 38.460 -0.041 0.000 1.096 171 Y HN 0.258 nan 8.280 nan 0.000 0.546 172 Q N -0.125 119.761 119.800 0.144 0.000 3.180 172 Q HA 0.284 4.625 4.340 0.001 0.000 0.317 172 Q C -2.629 173.452 176.000 0.135 0.000 0.824 172 Q CA -1.680 54.206 55.803 0.138 0.000 0.926 172 Q CB 0.928 29.767 28.738 0.169 0.000 1.487 172 Q HN 0.057 nan 8.270 nan 0.000 0.389 173 P HA -0.188 nan 4.420 nan 0.000 0.222 173 P C 1.186 178.555 177.300 0.115 0.000 1.147 173 P CA 1.489 64.624 63.100 0.060 0.000 0.790 173 P CB 0.030 31.704 31.700 -0.043 0.000 0.780 174 T N -4.013 110.604 114.554 0.104 0.000 3.051 174 T HA -0.023 4.328 4.350 0.001 0.000 0.269 174 T C 1.295 176.082 174.700 0.145 0.000 1.127 174 T CA 0.819 62.983 62.100 0.106 0.000 1.107 174 T CB -0.774 68.143 68.868 0.081 0.000 0.898 174 T HN 0.035 nan 8.240 nan 0.000 0.517 175 N N -0.396 118.423 118.700 0.199 0.000 2.204 175 N HA 0.266 5.007 4.740 0.001 0.000 0.219 175 N C 0.524 176.097 175.510 0.105 0.000 1.151 175 N CA -0.287 52.913 53.050 0.249 0.000 0.867 175 N CB 0.013 38.792 38.487 0.488 0.000 1.043 175 N HN 0.338 nan 8.380 nan 0.000 0.516 176 F N 2.374 122.308 119.950 -0.026 0.000 2.102 176 F HA -0.059 4.469 4.527 0.001 0.000 0.298 176 F C 2.289 178.023 175.800 -0.110 0.000 1.105 176 F CA 1.491 59.437 58.000 -0.089 0.000 1.239 176 F CB 0.181 39.151 39.000 -0.049 0.000 0.991 176 F HN -0.106 nan 8.300 nan 0.000 0.474 177 K N 0.200 120.570 120.400 -0.049 0.000 2.063 177 K HA -0.215 4.106 4.320 0.001 0.000 0.208 177 K C 2.208 178.701 176.600 -0.178 0.000 1.048 177 K CA 1.381 57.603 56.287 -0.108 0.000 0.928 177 K CB -0.463 32.043 32.500 0.010 0.000 0.713 177 K HN 0.331 nan 8.250 nan 0.000 0.442 178 A N 1.400 124.136 122.820 -0.140 0.000 1.902 178 A HA -0.077 4.243 4.320 0.001 0.000 0.217 178 A C 1.328 178.694 177.584 -0.364 0.000 1.181 178 A CA 0.698 52.659 52.037 -0.126 0.000 0.623 178 A CB -0.479 18.559 19.000 0.064 0.000 0.818 178 A HN 0.379 nan 8.150 nan 0.000 0.443 182 E N 1.409 121.622 120.200 0.022 0.000 2.072 182 E HA 0.137 4.487 4.350 0.001 0.000 0.190 182 E C 2.027 178.728 176.600 0.168 0.000 0.982 182 E CA 0.854 57.346 56.400 0.153 0.000 0.803 182 E CB -0.131 29.674 29.700 0.176 0.000 0.755 182 E HN 0.559 nan 8.360 nan 0.000 0.453 183 I N 1.327 121.927 120.570 0.048 0.000 2.142 183 I HA -0.290 3.881 4.170 0.001 0.000 0.240 183 I C 2.588 178.775 176.117 0.116 0.000 1.078 183 I CA 1.557 62.894 61.300 0.062 0.000 1.343 183 I CB -0.407 37.580 38.000 -0.020 0.000 1.046 183 I HN 0.076 nan 8.210 nan 0.000 0.405 184 S N 0.924 116.664 115.700 0.068 0.000 2.383 184 S HA -0.232 4.239 4.470 0.001 0.000 0.227 184 S C 2.145 176.840 174.600 0.158 0.000 1.026 184 S CA 1.028 59.282 58.200 0.090 0.000 0.981 184 S CB -0.501 62.718 63.200 0.032 0.000 0.818 184 S HN 0.392 nan 8.310 nan 0.000 0.472 185 R N 1.429 122.035 120.500 0.177 0.000 2.066 185 R HA -0.007 4.334 4.340 0.001 0.000 0.232 185 R C 2.525 179.029 176.300 0.340 0.000 1.131 185 R CA 1.517 57.749 56.100 0.220 0.000 0.955 185 R CB -1.210 29.211 30.300 0.201 0.000 0.851 185 R HN 0.513 nan 8.270 nan 0.000 0.432 186 G N -0.161 108.912 108.800 0.455 0.000 2.459 186 G HA2 -0.348 3.612 3.960 0.001 0.000 0.217 186 G HA3 -0.348 3.612 3.960 0.001 0.000 0.217 186 G C 1.283 176.380 174.900 0.328 0.000 1.183 186 G CA 0.994 46.431 45.100 0.561 0.000 0.776 186 G HN 0.444 nan 8.290 nan 0.000 0.552 187 Y N 1.021 121.387 120.300 0.110 0.000 2.145 187 Y HA -0.092 4.458 4.550 0.001 0.000 0.286 187 Y C 3.062 178.908 175.900 -0.090 0.000 1.145 187 Y CA 2.152 60.245 58.100 -0.012 0.000 1.148 187 Y CB -0.189 38.258 38.460 -0.021 0.000 0.981 187 Y HN 0.114 nan 8.280 nan 0.000 0.507 188 R N -0.562 120.016 120.500 0.131 0.000 2.080 188 R HA -0.179 4.161 4.340 0.001 0.000 0.236 188 R C 2.053 178.304 176.300 -0.081 0.000 1.137 188 R CA 2.148 58.261 56.100 0.022 0.000 0.943 188 R CB -0.613 29.769 30.300 0.136 0.000 0.846 188 R HN 0.286 nan 8.270 nan 0.000 0.431 189 V N -0.036 119.916 119.914 0.063 0.000 2.358 189 V HA -0.144 3.977 4.120 0.001 0.000 0.246 189 V C 2.375 178.342 176.094 -0.213 0.000 1.047 189 V CA 2.027 64.390 62.300 0.105 0.000 1.035 189 V CB -0.922 31.100 31.823 0.332 0.000 0.658 189 V HN 0.662 nan 8.190 nan 0.000 0.452 190 G N -0.549 107.885 108.800 -0.610 0.000 2.418 190 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 190 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 190 G C 1.811 176.254 174.900 -0.760 0.000 1.158 190 G CA 1.149 45.475 45.100 -1.290 0.000 0.771 190 G HN 0.513 nan 8.290 nan 0.000 0.545 191 S N -0.121 115.189 115.700 -0.649 0.000 2.423 191 S HA -0.055 4.416 4.470 0.001 0.000 0.231 191 S C 1.460 175.784 174.600 -0.460 0.000 1.014 191 S CA 0.781 58.629 58.200 -0.586 0.000 0.965 191 S CB -0.262 62.559 63.200 -0.633 0.000 0.785 191 S HN 0.701 nan 8.310 nan 0.000 0.495 192 H N 0.082 119.050 119.070 -0.170 0.000 2.505 192 H HA 0.255 4.812 4.556 0.001 0.000 0.289 192 H C -0.435 174.839 175.328 -0.091 0.000 1.052 192 H CA -0.115 55.874 56.048 -0.098 0.000 1.156 192 H CB 0.424 30.158 29.762 -0.046 0.000 1.507 192 H HN 0.057 nan 8.280 nan 0.000 0.548 193 T N 2.985 117.489 114.554 -0.084 0.000 2.893 193 T HA 0.078 4.429 4.350 0.001 0.000 0.324 193 T C -1.674 172.978 174.700 -0.079 0.000 1.082 193 T CA -1.463 60.605 62.100 -0.054 0.000 0.983 193 T CB 1.745 70.594 68.868 -0.033 0.000 1.005 193 T HN 0.189 nan 8.240 nan 0.000 0.475 194 P HA 0.005 nan 4.420 nan 0.000 0.217 194 P C 0.978 178.246 177.300 -0.053 0.000 1.151 194 P CA 0.396 63.465 63.100 -0.051 0.000 0.828 194 P CB -0.024 31.657 31.700 -0.033 0.000 0.788 195 G N 2.509 111.291 108.800 -0.031 0.000 2.389 195 G HA2 0.074 4.034 3.960 0.001 0.000 0.287 195 G HA3 0.074 4.034 3.960 0.001 0.000 0.287 195 G C 0.123 175.011 174.900 -0.020 0.000 1.126 195 G CA -0.348 44.731 45.100 -0.034 0.000 1.073 195 G HN 0.016 nan 8.290 nan 0.000 0.429 196 K N 3.378 123.750 120.400 -0.047 0.000 2.368 196 K HA 0.107 4.428 4.320 0.001 0.000 0.282 196 K C 1.409 178.015 176.600 0.010 0.000 1.035 196 K CA -0.380 55.887 56.287 -0.034 0.000 0.973 196 K CB 1.795 34.261 32.500 -0.057 0.000 0.957 196 K HN 0.367 nan 8.250 nan 0.000 0.474 197 L N 2.226 123.503 121.223 0.089 0.000 1.994 197 L HA -0.225 4.116 4.340 0.001 0.000 0.208 197 L C 2.276 179.291 176.870 0.242 0.000 1.071 197 L CA 1.056 55.988 54.840 0.153 0.000 0.745 197 L CB -0.379 41.560 42.059 -0.199 0.000 0.892 197 L HN 0.566 nan 8.230 nan 0.000 0.431 198 I N 0.179 120.927 120.570 0.297 0.000 2.399 198 I HA -0.285 3.886 4.170 0.001 0.000 0.254 198 I C 2.371 178.609 176.117 0.202 0.000 1.146 198 I CA 1.402 62.962 61.300 0.434 0.000 1.412 198 I CB -0.190 38.101 38.000 0.485 0.000 1.076 198 I HN 0.174 nan 8.210 nan 0.000 0.432 199 A N -0.764 122.074 122.820 0.030 0.000 2.167 199 A HA 0.014 4.335 4.320 0.001 0.000 0.214 199 A C 1.006 178.405 177.584 -0.308 0.000 1.151 199 A CA 0.255 52.236 52.037 -0.094 0.000 0.735 199 A CB -0.325 18.623 19.000 -0.087 0.000 0.802 199 A HN 0.396 nan 8.150 nan 0.000 0.467 200 Q N 0.632 120.130 119.800 -0.503 0.000 2.288 200 Q HA 0.244 4.584 4.340 0.001 0.000 0.254 200 Q C -0.669 174.640 176.000 -1.152 0.000 0.932 200 Q CA 0.147 55.374 55.803 -0.959 0.000 0.902 200 Q CB 0.798 28.533 28.738 -1.670 0.000 1.203 200 Q HN 0.284 nan 8.270 nan 0.000 0.415 201 K N 2.575 122.345 120.400 -1.051 0.000 2.307 201 K HA 0.064 4.384 4.320 0.001 0.000 0.240 201 K C 0.325 176.600 176.600 -0.543 0.000 1.214 201 K CA -0.154 55.412 56.287 -1.201 0.000 1.149 201 K CB -0.090 31.834 32.500 -0.960 0.000 1.668 201 K HN 0.588 nan 8.250 nan 0.000 0.314 202 W N 1.391 122.559 121.300 -0.219 0.000 2.290 202 W HA -0.306 4.355 4.660 0.002 0.000 0.311 202 W C 1.819 178.030 176.519 -0.512 0.000 1.238 202 W CA 1.428 58.591 57.345 -0.304 0.000 1.255 202 W CB -0.329 28.942 29.460 -0.316 0.000 1.145 202 W HN 0.572 nan 8.180 nan 0.000 0.506 203 D N -0.016 120.418 120.400 0.056 0.000 2.309 203 D HA -0.214 4.426 4.640 0.001 0.000 0.212 203 D C 1.482 177.811 176.300 0.049 0.000 0.968 203 D CA 1.422 55.427 54.000 0.008 0.000 0.882 203 D CB -0.973 40.065 40.800 0.396 0.000 0.918 203 D HN 0.325 nan 8.370 nan 0.000 0.503 204 Q N -0.814 118.993 119.800 0.012 0.000 2.360 204 Q HA 0.306 4.646 4.340 0.001 0.000 0.202 204 Q C 1.442 177.430 176.000 -0.020 0.000 0.915 204 Q CA 0.072 55.889 55.803 0.023 0.000 0.943 204 Q CB 0.432 29.161 28.738 -0.014 0.000 1.064 204 Q HN 0.333 nan 8.270 nan 0.000 0.511 205 L N -1.894 119.267 121.223 -0.103 0.000 2.693 205 L HA 0.159 4.500 4.340 0.001 0.000 0.235 205 L C 0.940 177.834 176.870 0.040 0.000 1.127 205 L CA -0.192 54.617 54.840 -0.052 0.000 0.914 205 L CB 0.051 42.069 42.059 -0.068 0.000 1.193 205 L HN 0.333 nan 8.230 nan 0.000 0.502 206 W N 1.738 123.081 121.300 0.071 0.000 2.342 206 W HA -0.236 4.424 4.660 0.001 0.000 0.297 206 W C 2.053 178.599 176.519 0.044 0.000 1.213 206 W CA 0.979 58.346 57.345 0.036 0.000 1.251 206 W CB -0.056 29.415 29.460 0.018 0.000 1.136 206 W HN 0.323 nan 8.180 nan 0.000 0.526 207 D N -0.240 120.322 120.400 0.270 0.000 2.328 207 D HA 0.002 4.643 4.640 0.001 0.000 0.221 207 D C 0.136 176.504 176.300 0.113 0.000 1.072 207 D CA 0.385 54.486 54.000 0.167 0.000 0.850 207 D CB -0.480 40.403 40.800 0.138 0.000 0.922 207 D HN -0.067 nan 8.370 nan 0.000 0.516 208 V N 1.379 121.357 119.914 0.107 0.000 2.472 208 V HA 0.121 4.242 4.120 0.001 0.000 0.290 208 V C 0.532 176.670 176.094 0.073 0.000 1.037 208 V CA -0.997 61.344 62.300 0.069 0.000 0.908 208 V CB 1.828 33.677 31.823 0.043 0.000 0.985 208 V HN 0.044 nan 8.190 nan 0.000 0.454 209 Q N 1.839 121.671 119.800 0.052 0.000 2.349 209 Q HA 0.083 4.424 4.340 0.001 0.000 0.287 209 Q C 1.272 177.303 176.000 0.052 0.000 1.044 209 Q CA 0.144 55.975 55.803 0.048 0.000 0.918 209 Q CB 1.316 30.072 28.738 0.030 0.000 1.242 209 Q HN 0.617 nan 8.270 nan 0.000 0.405 210 V N 2.248 122.195 119.914 0.055 0.000 2.343 210 V HA -0.300 3.820 4.120 0.001 0.000 0.247 210 V C 2.223 178.342 176.094 0.043 0.000 1.051 210 V CA 2.279 64.611 62.300 0.052 0.000 1.036 210 V CB -0.796 31.054 31.823 0.045 0.000 0.654 210 V HN 0.852 nan 8.190 nan 0.000 0.451 211 S N 0.367 116.087 115.700 0.033 0.000 2.383 211 S HA -0.288 4.182 4.470 0.001 0.000 0.229 211 S C 1.883 176.499 174.600 0.027 0.000 1.030 211 S CA 1.695 59.911 58.200 0.027 0.000 1.002 211 S CB -0.438 62.774 63.200 0.020 0.000 0.829 211 S HN 0.612 nan 8.310 nan 0.000 0.467 212 E N 1.799 122.014 120.200 0.026 0.000 2.072 212 E HA -0.013 4.337 4.350 0.001 0.000 0.191 212 E C 1.801 178.415 176.600 0.022 0.000 0.985 212 E CA 1.275 57.688 56.400 0.020 0.000 0.801 212 E CB -0.590 29.121 29.700 0.018 0.000 0.750 212 E HN 0.674 nan 8.360 nan 0.000 0.452 213 I N 0.195 120.787 120.570 0.036 0.000 2.179 213 I HA -0.283 3.888 4.170 0.001 0.000 0.242 213 I C 2.563 178.713 176.117 0.054 0.000 1.088 213 I CA 1.328 62.655 61.300 0.045 0.000 1.357 213 I CB -0.330 37.727 38.000 0.094 0.000 1.051 213 I HN 0.055 nan 8.210 nan 0.000 0.409 214 R N 0.448 120.985 120.500 0.061 0.000 2.105 214 R HA -0.218 4.122 4.340 0.001 0.000 0.239 214 R C 2.225 178.557 176.300 0.053 0.000 1.135 214 R CA 1.597 57.738 56.100 0.068 0.000 0.967 214 R CB -0.308 30.025 30.300 0.056 0.000 0.861 214 R HN 0.429 nan 8.270 nan 0.000 0.442 215 E N 0.344 120.564 120.200 0.034 0.000 2.072 215 E HA -0.135 4.216 4.350 0.001 0.000 0.191 215 E C 2.073 178.680 176.600 0.013 0.000 0.985 215 E CA 0.908 57.321 56.400 0.022 0.000 0.801 215 E CB 0.193 29.902 29.700 0.014 0.000 0.750 215 E HN 0.210 nan 8.360 nan 0.000 0.452 216 R N 0.043 120.546 120.500 0.005 0.000 2.073 216 R HA -0.092 4.249 4.340 0.001 0.000 0.234 216 R C 2.408 178.699 176.300 -0.014 0.000 1.134 216 R CA 1.166 57.257 56.100 -0.015 0.000 0.952 216 R CB -0.261 30.019 30.300 -0.033 0.000 0.850 216 R HN 0.249 nan 8.270 nan 0.000 0.433 217 L N -0.365 120.862 121.223 0.005 0.000 2.291 217 L HA 0.057 4.398 4.340 0.001 0.000 0.214 217 L C 0.995 177.885 176.870 0.033 0.000 1.120 217 L CA 0.718 55.570 54.840 0.020 0.000 0.799 217 L CB -0.503 41.597 42.059 0.070 0.000 0.925 217 L HN 0.506 nan 8.230 nan 0.000 0.446 218 G N 0.176 108.998 108.800 0.037 0.000 2.326 218 G HA2 -0.219 3.742 3.960 0.001 0.000 0.286 218 G HA3 -0.219 3.742 3.960 0.001 0.000 0.286 218 G C 0.664 175.603 174.900 0.064 0.000 1.096 218 G CA 0.228 45.350 45.100 0.036 0.000 1.003 218 G HN 0.084 nan 8.290 nan 0.000 0.503 219 V N -0.348 119.624 119.914 0.096 0.000 2.380 219 V HA -0.253 3.868 4.120 0.001 0.000 0.251 219 V C 3.101 179.267 176.094 0.120 0.000 1.063 219 V CA 3.627 66.016 62.300 0.147 0.000 1.055 219 V CB -1.318 30.608 31.823 0.172 0.000 0.657 219 V HN 1.002 nan 8.190 nan 0.000 0.455 220 N N -0.244 118.502 118.700 0.076 0.000 2.047 220 N HA -0.054 4.687 4.740 0.001 0.000 0.193 220 N C 1.474 177.007 175.510 0.038 0.000 1.055 220 N CA 1.574 54.656 53.050 0.052 0.000 0.847 220 N CB -1.023 37.480 38.487 0.027 0.000 1.038 220 N HN 0.781 nan 8.380 nan 0.000 0.427 221 S N 0.000 115.713 115.700 0.021 0.000 2.498 221 S HA 0.000 4.471 4.470 0.001 0.000 0.327 221 S CA 0.000 58.202 58.200 0.003 0.000 1.107 221 S CB 0.000 63.207 63.200 0.012 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517