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 3df1_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 M N 2.347 121.942 119.600 -0.008 0.000 2.982 2 M HA 0.191 4.672 4.480 0.000 0.000 0.293 2 M C 1.223 177.517 176.300 -0.011 0.000 1.611 2 M CA 0.450 55.745 55.300 -0.010 0.000 1.576 2 M CB -0.945 31.649 32.600 -0.009 0.000 1.555 2 M HN 0.645 nan 8.290 nan 0.000 0.485 3 Q N 0.205 119.997 119.800 -0.013 0.000 2.398 3 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 3 Q C -0.119 175.871 176.000 -0.017 0.000 0.932 3 Q CA 0.513 56.308 55.803 -0.013 0.000 0.916 3 Q CB 0.535 29.266 28.738 -0.012 0.000 1.024 3 Q HN 0.559 nan 8.270 nan 0.000 0.504 4 D N 0.240 120.627 120.400 -0.021 0.000 2.358 4 D HA 0.114 4.754 4.640 0.000 0.000 0.253 4 D C -1.943 174.340 176.300 -0.029 0.000 1.288 4 D CA -1.998 51.986 54.000 -0.028 0.000 0.950 4 D CB 1.544 42.324 40.800 -0.035 0.000 1.197 4 D HN -0.166 nan 8.370 nan 0.000 0.550 5 P HA -0.079 nan 4.420 nan 0.000 0.218 5 P C 1.742 179.021 177.300 -0.035 0.000 1.152 5 P CA 0.214 63.298 63.100 -0.026 0.000 0.826 5 P CB 0.691 32.379 31.700 -0.021 0.000 0.790 6 I N 1.294 121.839 120.570 -0.043 0.000 2.091 6 I HA -0.247 3.924 4.170 0.000 0.000 0.239 6 I C 2.678 178.760 176.117 -0.059 0.000 1.061 6 I CA 1.708 62.975 61.300 -0.055 0.000 1.317 6 I CB -2.064 35.897 38.000 -0.065 0.000 1.031 6 I HN -0.052 nan 8.210 nan 0.000 0.401 7 A N 0.588 123.373 122.820 -0.059 0.000 1.903 7 A HA -0.333 3.987 4.320 0.000 0.000 0.219 7 A C 2.228 179.781 177.584 -0.051 0.000 1.191 7 A CA 2.422 54.422 52.037 -0.060 0.000 0.638 7 A CB -1.093 17.873 19.000 -0.055 0.000 0.823 7 A HN 0.559 nan 8.150 nan 0.000 0.451 8 D N -0.904 119.472 120.400 -0.040 0.000 2.126 8 D HA -0.245 4.395 4.640 0.000 0.000 0.190 8 D C 1.949 178.229 176.300 -0.033 0.000 1.001 8 D CA 2.059 56.041 54.000 -0.031 0.000 0.841 8 D CB -0.207 40.578 40.800 -0.024 0.000 0.949 8 D HN 0.522 nan 8.370 nan 0.000 0.446 9 M N 0.218 119.794 119.600 -0.039 0.000 2.073 9 M HA -0.225 4.255 4.480 0.000 0.000 0.258 9 M C 2.395 178.664 176.300 -0.051 0.000 1.070 9 M CA 1.419 56.693 55.300 -0.042 0.000 1.103 9 M CB -0.070 32.498 32.600 -0.053 0.000 1.321 9 M HN 0.050 nan 8.290 nan 0.000 0.405 10 L N -0.541 120.644 121.223 -0.064 0.000 1.989 10 L HA -0.224 4.116 4.340 0.000 0.000 0.211 10 L C 2.734 179.568 176.870 -0.061 0.000 1.071 10 L CA 2.042 56.836 54.840 -0.075 0.000 0.749 10 L CB -1.680 40.326 42.059 -0.088 0.000 0.890 10 L HN 0.502 nan 8.230 nan 0.000 0.431 11 T N -2.283 112.241 114.554 -0.050 0.000 2.684 11 T HA -0.228 4.122 4.350 0.000 0.000 0.267 11 T C 2.102 176.786 174.700 -0.028 0.000 1.036 11 T CA 0.884 62.961 62.100 -0.038 0.000 1.148 11 T CB -0.366 68.483 68.868 -0.032 0.000 0.863 11 T HN 0.145 nan 8.240 nan 0.000 0.436 12 R N 1.054 121.540 120.500 -0.023 0.000 2.096 12 R HA -0.001 4.339 4.340 0.000 0.000 0.240 12 R C 2.560 178.855 176.300 -0.009 0.000 1.139 12 R CA 1.588 57.681 56.100 -0.011 0.000 0.952 12 R CB -1.034 29.261 30.300 -0.008 0.000 0.854 12 R HN 0.547 nan 8.270 nan 0.000 0.436 13 I N 0.851 121.407 120.570 -0.023 0.000 2.076 13 I HA -0.351 3.819 4.170 0.000 0.000 0.237 13 I C 2.821 178.919 176.117 -0.033 0.000 1.059 13 I CA 1.828 63.111 61.300 -0.028 0.000 1.317 13 I CB -0.491 37.479 38.000 -0.051 0.000 1.037 13 I HN 0.214 nan 8.210 nan 0.000 0.398 14 R N 1.382 121.856 120.500 -0.043 0.000 2.103 14 R HA -0.210 4.130 4.340 0.000 0.000 0.242 14 R C 1.921 178.212 176.300 -0.015 0.000 1.142 14 R CA 2.069 58.146 56.100 -0.038 0.000 0.960 14 R CB -0.794 29.481 30.300 -0.041 0.000 0.858 14 R HN 0.383 nan 8.270 nan 0.000 0.439 15 N N 0.651 119.347 118.700 -0.007 0.000 2.120 15 N HA -0.111 4.629 4.740 0.000 0.000 0.188 15 N C 1.931 177.457 175.510 0.027 0.000 1.024 15 N CA 1.673 54.727 53.050 0.008 0.000 0.852 15 N CB -0.544 37.947 38.487 0.006 0.000 1.003 15 N HN 0.519 nan 8.380 nan 0.000 0.424 16 G N 1.728 110.545 108.800 0.029 0.000 2.453 16 G HA2 -0.251 3.710 3.960 0.000 0.000 0.215 16 G HA3 -0.251 3.710 3.960 0.000 0.000 0.215 16 G C 1.419 176.377 174.900 0.098 0.000 1.201 16 G CA 0.480 45.618 45.100 0.063 0.000 0.784 16 G HN 0.255 nan 8.290 nan 0.000 0.545 17 Q N 0.404 120.224 119.800 0.033 0.000 2.173 17 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 17 Q C 2.873 178.934 176.000 0.102 0.000 0.989 17 Q CA 1.649 57.444 55.803 -0.014 0.000 0.872 17 Q CB -0.487 28.169 28.738 -0.137 0.000 0.909 17 Q HN 0.500 nan 8.270 nan 0.000 0.420 18 A N 0.171 123.031 122.820 0.068 0.000 2.067 18 A HA 0.154 4.474 4.320 0.000 0.000 0.217 18 A C 1.966 179.600 177.584 0.084 0.000 1.156 18 A CA 1.157 53.236 52.037 0.070 0.000 0.683 18 A CB -0.069 18.954 19.000 0.039 0.000 0.808 18 A HN 0.301 nan 8.150 nan 0.000 0.455 19 A N -0.681 122.194 122.820 0.091 0.000 2.345 19 A HA 0.251 4.571 4.320 0.000 0.000 0.225 19 A C 0.734 178.377 177.584 0.099 0.000 1.243 19 A CA 0.436 52.520 52.037 0.078 0.000 0.875 19 A CB -0.349 18.687 19.000 0.060 0.000 0.929 19 A HN 0.483 nan 8.150 nan 0.000 0.502 20 N N -0.557 118.247 118.700 0.173 0.000 2.778 20 N HA -0.136 4.604 4.740 0.000 0.000 0.249 20 N C -0.552 175.021 175.510 0.105 0.000 1.069 20 N CA 1.063 54.208 53.050 0.158 0.000 0.831 20 N CB -1.052 37.451 38.487 0.025 0.000 1.142 20 N HN 0.407 nan 8.380 nan 0.000 0.573 21 K N 1.244 121.742 120.400 0.163 0.000 2.484 21 K HA 0.239 4.560 4.320 0.000 0.000 0.280 21 K C 1.537 178.238 176.600 0.169 0.000 1.013 21 K CA 0.736 57.096 56.287 0.120 0.000 1.029 21 K CB 0.574 33.136 32.500 0.104 0.000 0.902 21 K HN 0.251 nan 8.250 nan 0.000 0.481 22 A N 3.668 126.538 122.820 0.083 0.000 1.848 22 A HA -0.146 4.175 4.320 0.000 0.000 0.217 22 A C 1.078 178.765 177.584 0.170 0.000 1.220 22 A CA 2.384 54.476 52.037 0.092 0.000 0.645 22 A CB -0.346 18.679 19.000 0.041 0.000 0.842 22 A HN 0.797 nan 8.150 nan 0.000 0.451 23 A N -2.944 119.946 122.820 0.117 0.000 3.042 23 A HA 0.755 5.076 4.320 0.000 0.000 0.229 23 A C -0.553 177.083 177.584 0.087 0.000 1.185 23 A CA 0.202 52.305 52.037 0.111 0.000 0.844 23 A CB 0.658 19.711 19.000 0.088 0.000 1.403 23 A HN 1.581 nan 8.150 nan 0.000 0.555 24 V N -0.876 119.081 119.914 0.073 0.000 3.147 24 V HA 0.691 4.811 4.120 0.000 0.000 0.299 24 V C -0.984 175.141 176.094 0.051 0.000 1.302 24 V CA 0.364 62.697 62.300 0.055 0.000 1.015 24 V CB 2.316 34.166 31.823 0.046 0.000 1.086 24 V HN 1.628 nan 8.190 nan 0.000 0.437 25 T N 3.142 117.719 114.554 0.039 0.000 2.901 25 T HA 0.931 5.281 4.350 0.000 0.000 0.293 25 T C -0.612 174.104 174.700 0.027 0.000 1.084 25 T CA -0.544 61.578 62.100 0.037 0.000 1.008 25 T CB 1.880 70.768 68.868 0.033 0.000 1.170 25 T HN 1.723 nan 8.240 nan 0.000 0.509 26 M N -1.508 118.108 119.600 0.026 0.000 2.958 26 M HA 0.401 4.881 4.480 0.000 0.000 0.265 26 M C -3.304 173.007 176.300 0.018 0.000 0.976 26 M CA -1.657 53.654 55.300 0.017 0.000 0.792 26 M CB 1.574 34.179 32.600 0.010 0.000 1.668 26 M HN 0.344 nan 8.290 nan 0.000 0.559 27 P HA 0.101 nan 4.420 nan 0.000 0.267 27 P C 0.071 177.379 177.300 0.012 0.000 1.328 27 P CA 0.402 63.510 63.100 0.013 0.000 0.990 27 P CB 0.244 31.948 31.700 0.008 0.000 1.168 28 S N 3.190 118.903 115.700 0.021 0.000 2.611 28 S HA 0.396 4.866 4.470 0.000 0.000 0.252 28 S C 0.410 175.019 174.600 0.014 0.000 1.369 28 S CA 0.108 58.321 58.200 0.021 0.000 0.975 28 S CB -0.036 63.191 63.200 0.044 0.000 0.937 28 S HN 0.698 nan 8.310 nan 0.000 0.584 29 S N -1.019 114.687 115.700 0.010 0.000 2.643 29 S HA 0.396 4.866 4.470 0.000 0.000 0.266 29 S C 0.291 174.893 174.600 0.003 0.000 1.130 29 S CA -0.850 57.354 58.200 0.006 0.000 0.817 29 S CB 0.798 63.997 63.200 -0.001 0.000 1.107 29 S HN 0.727 nan 8.310 nan 0.000 0.471 30 K N -0.379 120.023 120.400 0.004 0.000 1.998 30 K HA -0.203 4.117 4.320 0.000 0.000 0.228 30 K C 1.867 178.460 176.600 -0.012 0.000 1.053 30 K CA 2.250 58.539 56.287 0.002 0.000 0.988 30 K CB -0.664 31.837 32.500 0.003 0.000 0.735 30 K HN 0.498 nan 8.250 nan 0.000 0.448 31 L N 1.844 123.055 121.223 -0.019 0.000 1.989 31 L HA -0.221 4.119 4.340 0.000 0.000 0.211 31 L C 2.226 179.063 176.870 -0.055 0.000 1.071 31 L CA 1.798 56.618 54.840 -0.034 0.000 0.749 31 L CB -0.426 41.613 42.059 -0.032 0.000 0.890 31 L HN 0.199 nan 8.230 nan 0.000 0.431 32 K N -1.176 119.195 120.400 -0.049 0.000 2.032 32 K HA -0.246 4.074 4.320 0.000 0.000 0.218 32 K C 1.903 178.439 176.600 -0.108 0.000 1.054 32 K CA 2.194 58.442 56.287 -0.065 0.000 0.941 32 K CB -0.746 31.731 32.500 -0.039 0.000 0.720 32 K HN 0.248 nan 8.250 nan 0.000 0.449 33 V N 1.188 121.049 119.914 -0.089 0.000 2.261 33 V HA -0.278 3.842 4.120 0.000 0.000 0.246 33 V C 2.445 178.390 176.094 -0.249 0.000 1.047 33 V CA 2.030 64.237 62.300 -0.155 0.000 1.015 33 V CB -0.888 30.938 31.823 0.004 0.000 0.642 33 V HN 0.428 nan 8.190 nan 0.000 0.446 34 A N 0.142 122.888 122.820 -0.123 0.000 1.903 34 A HA -0.275 4.045 4.320 0.000 0.000 0.219 34 A C 2.164 179.661 177.584 -0.146 0.000 1.191 34 A CA 2.528 54.504 52.037 -0.103 0.000 0.638 34 A CB -0.724 18.246 19.000 -0.050 0.000 0.823 34 A HN 0.559 nan 8.150 nan 0.000 0.451 35 I N -0.444 120.039 120.570 -0.145 0.000 2.179 35 I HA -0.276 3.895 4.170 0.000 0.000 0.242 35 I C 2.968 178.966 176.117 -0.198 0.000 1.088 35 I CA 1.100 62.317 61.300 -0.138 0.000 1.357 35 I CB -0.473 37.457 38.000 -0.117 0.000 1.051 35 I HN 0.358 nan 8.210 nan 0.000 0.409 36 A N 0.912 123.544 122.820 -0.313 0.000 1.940 36 A HA -0.268 4.052 4.320 0.000 0.000 0.219 36 A C 2.195 179.452 177.584 -0.545 0.000 1.176 36 A CA 2.045 53.816 52.037 -0.444 0.000 0.631 36 A CB -0.910 17.703 19.000 -0.645 0.000 0.814 36 A HN 0.527 nan 8.150 nan 0.000 0.446 37 N N 0.418 118.741 118.700 -0.627 0.000 2.205 37 N HA -0.135 4.605 4.740 0.000 0.000 0.186 37 N C 1.611 177.085 175.510 -0.060 0.000 1.015 37 N CA 1.802 54.675 53.050 -0.294 0.000 0.862 37 N CB -0.157 38.268 38.487 -0.103 0.000 0.986 37 N HN 0.267 nan 8.380 nan 0.000 0.429 38 V N 1.740 121.609 119.914 -0.074 0.000 2.379 38 V HA -0.170 3.950 4.120 0.000 0.000 0.245 38 V C 2.446 178.579 176.094 0.065 0.000 1.044 38 V CA 1.042 63.343 62.300 0.002 0.000 1.036 38 V CB -0.455 31.361 31.823 -0.012 0.000 0.664 38 V HN 0.264 nan 8.190 nan 0.000 0.453 39 L N -0.007 121.243 121.223 0.044 0.000 2.201 39 L HA -0.140 4.200 4.340 0.000 0.000 0.212 39 L C 2.485 179.467 176.870 0.187 0.000 1.105 39 L CA 1.623 56.565 54.840 0.170 0.000 0.775 39 L CB -0.713 41.382 42.059 0.060 0.000 0.913 39 L HN 0.328 nan 8.230 nan 0.000 0.440 40 K N 1.177 121.649 120.400 0.120 0.000 2.005 40 K HA -0.105 4.215 4.320 0.000 0.000 0.206 40 K C 1.588 178.253 176.600 0.109 0.000 1.044 40 K CA 1.040 57.424 56.287 0.162 0.000 0.942 40 K CB 0.050 32.736 32.500 0.311 0.000 0.727 40 K HN 0.280 nan 8.250 nan 0.000 0.439 41 E N 0.335 120.595 120.200 0.100 0.000 2.533 41 E HA -0.106 4.244 4.350 0.000 0.000 0.201 41 E C 1.022 177.640 176.600 0.029 0.000 1.097 41 E CA 0.287 56.724 56.400 0.062 0.000 0.887 41 E CB 0.359 30.097 29.700 0.063 0.000 0.855 41 E HN 0.290 nan 8.360 nan 0.000 0.540 42 E N -0.471 119.746 120.200 0.029 0.000 2.354 42 E HA 0.114 4.464 4.350 0.000 0.000 0.203 42 E C 0.733 177.206 176.600 -0.210 0.000 0.841 42 E CA 0.632 57.015 56.400 -0.029 0.000 1.046 42 E CB 1.303 31.067 29.700 0.107 0.000 1.040 42 E HN 0.186 nan 8.360 nan 0.000 0.504 43 G N 0.914 109.575 108.800 -0.232 0.000 2.602 43 G HA2 -0.075 3.885 3.960 0.000 0.000 0.291 43 G HA3 -0.075 3.885 3.960 0.000 0.000 0.291 43 G C -0.324 174.141 174.900 -0.725 0.000 0.988 43 G CA -0.299 44.567 45.100 -0.390 0.000 1.295 43 G HN 0.109 nan 8.290 nan 0.000 0.630 44 F N -0.379 119.552 119.950 -0.031 0.000 2.885 44 F HA 0.357 4.884 4.527 0.000 0.000 0.389 44 F C 0.678 176.453 175.800 -0.042 0.000 0.904 44 F CA 0.317 58.288 58.000 -0.048 0.000 1.047 44 F CB 0.441 39.412 39.000 -0.049 0.000 1.113 44 F HN 0.482 nan 8.300 nan 0.000 0.579 45 I N -3.421 117.239 120.570 0.149 0.000 2.802 45 I HA 0.495 4.665 4.170 0.000 0.000 0.298 45 I C 0.953 177.136 176.117 0.109 0.000 1.176 45 I CA -0.917 60.452 61.300 0.115 0.000 1.025 45 I CB 1.164 39.240 38.000 0.126 0.000 1.243 45 I HN -0.251 nan 8.210 nan 0.000 0.424 46 E N 1.509 121.777 120.200 0.113 0.000 2.049 46 E HA -0.156 4.195 4.350 0.000 0.000 0.198 46 E C -0.008 176.652 176.600 0.099 0.000 1.007 46 E CA 2.122 58.584 56.400 0.103 0.000 0.809 46 E CB -0.061 29.704 29.700 0.109 0.000 0.749 46 E HN 0.885 nan 8.360 nan 0.000 0.450 47 D N -2.954 117.523 120.400 0.129 0.000 2.893 47 D HA 0.285 4.925 4.640 0.000 0.000 0.346 47 D C -1.727 174.714 176.300 0.236 0.000 1.402 47 D CA -0.503 53.581 54.000 0.140 0.000 0.815 47 D CB 0.429 41.243 40.800 0.023 0.000 1.403 47 D HN -0.059 nan 8.370 nan 0.000 0.484 48 F N -0.890 119.078 119.950 0.029 0.000 2.693 48 F HA 0.856 5.383 4.527 -0.000 0.000 0.309 48 F C -1.668 174.145 175.800 0.021 0.000 1.129 48 F CA -0.819 57.197 58.000 0.026 0.000 0.948 48 F CB 1.438 40.453 39.000 0.024 0.000 1.315 48 F HN 0.366 nan 8.300 nan 0.000 0.447 49 K N 1.100 121.533 120.400 0.055 0.000 2.568 49 K HA 0.649 4.969 4.320 0.000 0.000 0.273 49 K C -2.341 174.320 176.600 0.101 0.000 0.951 49 K CA -0.746 55.511 56.287 -0.050 0.000 0.854 49 K CB 2.380 34.832 32.500 -0.080 0.000 1.424 49 K HN 0.971 nan 8.250 nan 0.000 0.427 50 V N 3.334 123.292 119.914 0.074 0.000 2.294 50 V HA 0.435 4.555 4.120 0.000 0.000 0.272 50 V C -0.236 175.883 176.094 0.042 0.000 1.027 50 V CA -0.178 62.172 62.300 0.083 0.000 0.823 50 V CB 0.665 32.547 31.823 0.098 0.000 1.030 50 V HN 0.825 nan 8.190 nan 0.000 0.457 51 E N 4.533 124.755 120.200 0.038 0.000 2.602 51 E HA 0.639 4.989 4.350 0.000 0.000 0.255 51 E C 0.421 177.035 176.600 0.023 0.000 1.268 51 E CA 0.337 56.751 56.400 0.024 0.000 1.007 51 E CB 1.480 31.193 29.700 0.022 0.000 1.208 51 E HN 1.303 nan 8.360 nan 0.000 0.584 52 G N 0.863 109.673 108.800 0.017 0.000 2.757 52 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 52 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 52 G C -0.098 174.810 174.900 0.015 0.000 1.452 52 G CA 0.014 45.123 45.100 0.015 0.000 0.922 52 G HN 0.660 nan 8.290 nan 0.000 0.588 53 D N -0.386 120.021 120.400 0.012 0.000 2.943 53 D HA 0.022 4.662 4.640 0.000 0.000 0.282 53 D C 2.380 178.686 176.300 0.011 0.000 1.148 53 D CA 1.226 55.232 54.000 0.011 0.000 1.006 53 D CB 0.311 41.117 40.800 0.009 0.000 1.168 53 D HN 0.505 nan 8.370 nan 0.000 0.450 54 T N 0.204 114.764 114.554 0.010 0.000 3.009 54 T HA 0.017 4.367 4.350 0.000 0.000 0.258 54 T C 0.520 175.227 174.700 0.010 0.000 1.063 54 T CA 0.549 62.654 62.100 0.009 0.000 1.139 54 T CB 0.226 69.099 68.868 0.008 0.000 0.890 54 T HN -0.193 nan 8.240 nan 0.000 0.471 55 K N 3.473 123.880 120.400 0.011 0.000 2.389 55 K HA 0.362 4.682 4.320 0.000 0.000 0.261 55 K C -2.775 173.834 176.600 0.015 0.000 1.014 55 K CA -2.169 54.125 56.287 0.012 0.000 0.920 55 K CB 1.691 34.197 32.500 0.011 0.000 1.149 55 K HN 0.310 nan 8.250 nan 0.000 0.444 56 P HA 0.119 nan 4.420 nan 0.000 0.271 56 P C -0.423 176.892 177.300 0.025 0.000 1.220 56 P CA 0.038 63.152 63.100 0.023 0.000 0.768 56 P CB 1.133 32.846 31.700 0.023 0.000 0.848 57 E N 2.551 122.770 120.200 0.032 0.000 2.396 57 E HA 0.754 5.104 4.350 0.000 0.000 0.251 57 E C -1.420 175.210 176.600 0.051 0.000 0.949 57 E CA -1.019 55.401 56.400 0.034 0.000 0.834 57 E CB 1.231 30.950 29.700 0.031 0.000 1.309 57 E HN 0.356 nan 8.360 nan 0.000 0.405 58 L N 1.447 122.704 121.223 0.057 0.000 2.661 58 L HA 0.317 4.657 4.340 0.000 0.000 0.263 58 L C -1.411 175.511 176.870 0.087 0.000 0.956 58 L CA -0.232 54.659 54.840 0.085 0.000 0.918 58 L CB 1.432 43.535 42.059 0.073 0.000 1.280 58 L HN 0.501 nan 8.230 nan 0.000 0.416 59 E N 4.322 124.583 120.200 0.102 0.000 2.392 59 E HA 0.122 4.472 4.350 0.000 0.000 0.307 59 E C -0.184 176.494 176.600 0.129 0.000 1.505 59 E CA -0.313 56.140 56.400 0.089 0.000 1.716 59 E CB 0.202 29.937 29.700 0.059 0.000 1.450 59 E HN 0.266 nan 8.360 nan 0.000 0.484 60 L N 2.269 123.572 121.223 0.133 0.000 2.505 60 L HA 0.062 4.402 4.340 0.000 0.000 0.275 60 L C -0.328 176.614 176.870 0.121 0.000 1.264 60 L CA 0.085 55.014 54.840 0.148 0.000 1.148 60 L CB -1.002 41.111 42.059 0.089 0.000 1.377 60 L HN 0.142 nan 8.230 nan 0.000 0.442 61 T N 3.200 117.833 114.554 0.132 0.000 2.793 61 T HA 0.253 4.603 4.350 0.000 0.000 0.289 61 T C 0.360 175.136 174.700 0.127 0.000 0.956 61 T CA -0.728 61.444 62.100 0.121 0.000 1.177 61 T CB -0.058 68.876 68.868 0.109 0.000 0.897 61 T HN 0.267 nan 8.240 nan 0.000 0.533 62 L N 3.086 124.389 121.223 0.133 0.000 2.439 62 L HA 0.349 4.689 4.340 0.000 0.000 0.269 62 L C 0.727 177.674 176.870 0.127 0.000 1.179 62 L CA 0.450 55.341 54.840 0.085 0.000 0.828 62 L CB 0.328 42.414 42.059 0.045 0.000 1.106 62 L HN 0.618 nan 8.230 nan 0.000 0.467 63 K N 1.696 122.102 120.400 0.009 0.000 2.156 63 K HA 0.505 4.825 4.320 0.000 0.000 0.250 63 K C -1.490 175.061 176.600 -0.081 0.000 0.955 63 K CA -0.569 55.773 56.287 0.092 0.000 0.855 63 K CB 1.208 33.754 32.500 0.077 0.000 1.101 63 K HN 0.360 nan 8.250 nan 0.000 0.434 64 Y N 0.587 120.953 120.300 0.110 0.000 2.665 64 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 64 Y C -0.116 175.919 175.900 0.226 0.000 1.085 64 Y CA -0.798 57.384 58.100 0.137 0.000 1.096 64 Y CB 1.018 39.536 38.460 0.097 0.000 1.301 64 Y HN 0.583 nan 8.280 nan 0.000 0.493 65 F N -0.378 119.681 119.950 0.183 0.000 2.764 65 F HA 0.419 4.946 4.527 0.000 0.000 0.163 65 F C 0.837 176.690 175.800 0.088 0.000 1.535 65 F CA -0.367 57.691 58.000 0.098 0.000 1.072 65 F CB -0.085 38.948 39.000 0.054 0.000 1.932 65 F HN 0.551 nan 8.300 nan 0.000 0.209 66 Q N -0.075 119.513 119.800 -0.352 0.000 2.750 66 Q HA 0.223 4.563 4.340 0.000 0.000 0.447 66 Q C 0.575 176.540 176.000 -0.057 0.000 1.111 66 Q CA 0.518 56.121 55.803 -0.334 0.000 0.546 66 Q CB -0.939 27.570 28.738 -0.382 0.000 4.874 66 Q HN 0.717 nan 8.270 nan 0.000 0.322 67 G N 0.670 109.453 108.800 -0.029 0.000 3.353 67 G HA2 0.225 4.185 3.960 0.000 0.000 0.247 67 G HA3 0.225 4.185 3.960 0.000 0.000 0.247 67 G C -0.353 174.591 174.900 0.073 0.000 1.025 67 G CA 0.272 45.383 45.100 0.019 0.000 1.863 67 G HN 0.150 nan 8.290 nan 0.000 0.635 68 K N -0.920 119.557 120.400 0.128 0.000 2.703 68 K HA 0.587 4.907 4.320 0.000 0.000 0.285 68 K C -0.845 175.898 176.600 0.239 0.000 1.014 68 K CA -0.293 56.093 56.287 0.165 0.000 0.858 68 K CB 0.379 32.963 32.500 0.139 0.000 1.467 68 K HN 0.208 nan 8.250 nan 0.000 0.383 69 A N 1.636 124.571 122.820 0.192 0.000 2.286 69 A HA 0.500 4.821 4.320 0.000 0.000 0.286 69 A C 0.767 178.357 177.584 0.010 0.000 1.097 69 A CA -0.203 51.866 52.037 0.053 0.000 0.821 69 A CB 0.613 19.537 19.000 -0.127 0.000 1.076 69 A HN 0.484 nan 8.150 nan 0.000 0.490 70 V N 1.100 120.968 119.914 -0.076 0.000 2.232 70 V HA -0.155 3.965 4.120 0.000 0.000 0.237 70 V C 1.134 177.264 176.094 0.059 0.000 1.035 70 V CA 1.698 64.001 62.300 0.005 0.000 0.988 70 V CB -0.882 30.941 31.823 0.000 0.000 0.636 70 V HN 0.596 nan 8.190 nan 0.000 0.456 71 V N 3.333 123.285 119.914 0.064 0.000 2.484 71 V HA -0.042 4.078 4.120 0.000 0.000 0.276 71 V C 1.473 177.569 176.094 0.003 0.000 0.976 71 V CA 0.862 63.192 62.300 0.050 0.000 1.141 71 V CB -0.454 31.340 31.823 -0.048 0.000 0.975 71 V HN 0.801 nan 8.190 nan 0.000 0.466 72 E N 2.713 122.930 120.200 0.030 0.000 2.460 72 E HA 0.084 4.434 4.350 0.000 0.000 0.200 72 E C 0.584 177.185 176.600 0.002 0.000 1.011 72 E CA 0.324 56.736 56.400 0.020 0.000 0.912 72 E CB 0.972 30.695 29.700 0.039 0.000 0.953 72 E HN 0.555 nan 8.360 nan 0.000 0.494 73 S N 0.228 115.918 115.700 -0.018 0.000 2.599 73 S HA 0.510 4.980 4.470 0.000 0.000 0.269 73 S C -1.517 173.041 174.600 -0.069 0.000 1.135 73 S CA -0.787 57.396 58.200 -0.028 0.000 1.027 73 S CB 0.452 63.650 63.200 -0.003 0.000 1.129 73 S HN 0.331 nan 8.310 nan 0.000 0.458 74 I N 3.946 124.472 120.570 -0.075 0.000 2.563 74 I HA 0.565 4.735 4.170 0.000 0.000 0.285 74 I C -1.677 174.390 176.117 -0.083 0.000 1.123 74 I CA -0.149 61.087 61.300 -0.106 0.000 1.059 74 I CB 1.568 39.475 38.000 -0.154 0.000 1.229 74 I HN 0.623 nan 8.210 nan 0.000 0.442 75 Q N 4.407 124.159 119.800 -0.081 0.000 2.528 75 Q HA 0.594 4.935 4.340 0.000 0.000 0.289 75 Q C -0.888 175.022 176.000 -0.149 0.000 1.091 75 Q CA -0.753 54.991 55.803 -0.099 0.000 0.797 75 Q CB 1.666 30.354 28.738 -0.084 0.000 1.466 75 Q HN 0.624 nan 8.270 nan 0.000 0.436 76 R N -0.505 119.902 120.500 -0.154 0.000 2.577 76 R HA 0.583 4.923 4.340 0.000 0.000 0.269 76 R C -0.507 175.630 176.300 -0.272 0.000 1.084 76 R CA 0.166 56.157 56.100 -0.182 0.000 1.163 76 R CB 0.377 30.596 30.300 -0.135 0.000 1.100 76 R HN 0.531 nan 8.270 nan 0.000 0.547 77 V N -0.218 119.522 119.914 -0.291 0.000 4.178 77 V HA 0.105 4.225 4.120 0.000 0.000 0.173 77 V C 0.680 176.631 176.094 -0.239 0.000 1.265 77 V CA 0.622 62.705 62.300 -0.363 0.000 1.269 77 V CB 0.235 31.722 31.823 -0.560 0.000 1.466 77 V HN 0.783 nan 8.190 nan 0.000 0.573 78 S N 2.285 117.852 115.700 -0.221 0.000 3.048 78 S HA 0.062 4.532 4.470 0.000 0.000 0.254 78 S C 0.815 175.320 174.600 -0.158 0.000 1.084 78 S CA -0.409 57.668 58.200 -0.205 0.000 1.195 78 S CB -1.083 61.959 63.200 -0.263 0.000 0.870 78 S HN 0.484 nan 8.310 nan 0.000 0.483 79 R N 1.385 121.805 120.500 -0.133 0.000 2.705 79 R HA 0.116 4.456 4.340 0.000 0.000 0.264 79 R C -2.298 173.960 176.300 -0.071 0.000 0.988 79 R CA -0.832 55.210 56.100 -0.096 0.000 1.103 79 R CB -1.021 29.227 30.300 -0.086 0.000 0.950 79 R HN 0.201 nan 8.270 nan 0.000 0.427 80 P HA -0.023 nan 4.420 nan 0.000 0.274 80 P C 0.436 177.724 177.300 -0.019 0.000 1.260 80 P CA 0.495 63.578 63.100 -0.028 0.000 0.793 80 P CB 0.279 31.965 31.700 -0.024 0.000 1.048 81 G N -0.344 108.453 108.800 -0.004 0.000 2.200 81 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 81 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 81 G C 0.257 175.157 174.900 0.000 0.000 0.993 81 G CA 0.534 45.634 45.100 -0.000 0.000 0.701 81 G HN 0.657 nan 8.290 nan 0.000 0.524 82 L N -0.678 120.544 121.223 -0.000 0.000 2.619 82 L HA 0.202 4.542 4.340 0.000 0.000 0.311 82 L C 0.139 177.003 176.870 -0.010 0.000 1.299 82 L CA -0.554 54.285 54.840 -0.002 0.000 0.664 82 L CB -0.232 41.816 42.059 -0.019 0.000 1.017 82 L HN 0.094 nan 8.230 nan 0.000 0.525 83 R N 1.157 121.669 120.500 0.021 0.000 2.640 83 R HA 0.366 4.706 4.340 0.000 0.000 0.270 83 R C -0.304 175.986 176.300 -0.017 0.000 1.024 83 R CA 0.258 56.348 56.100 -0.017 0.000 1.085 83 R CB 0.675 31.065 30.300 0.150 0.000 0.963 83 R HN 0.369 nan 8.270 nan 0.000 0.426 84 I N 4.024 124.463 120.570 -0.218 0.000 2.410 84 I HA 0.246 4.416 4.170 0.000 0.000 0.286 84 I C -0.929 175.017 176.117 -0.284 0.000 1.009 84 I CA -0.753 60.472 61.300 -0.126 0.000 1.111 84 I CB 1.138 39.077 38.000 -0.101 0.000 1.262 84 I HN 0.344 nan 8.210 nan 0.000 0.443 85 Y N 5.450 125.748 120.300 -0.002 0.000 2.341 85 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 85 Y C -0.091 175.814 175.900 0.008 0.000 0.965 85 Y CA -0.849 57.253 58.100 0.002 0.000 1.108 85 Y CB 1.623 40.082 38.460 -0.001 0.000 1.180 85 Y HN 0.353 nan 8.280 nan 0.000 0.458 86 K N 2.868 123.343 120.400 0.126 0.000 2.395 86 K HA 0.639 4.959 4.320 0.000 0.000 0.247 86 K C -0.538 176.105 176.600 0.073 0.000 0.973 86 K CA -1.228 55.110 56.287 0.086 0.000 0.828 86 K CB 2.746 35.282 32.500 0.059 0.000 1.272 86 K HN 0.605 nan 8.250 nan 0.000 0.439 87 R N 1.151 121.683 120.500 0.054 0.000 2.580 87 R HA 0.090 4.430 4.340 0.000 0.000 0.267 87 R C 1.592 177.910 176.300 0.031 0.000 1.125 87 R CA -0.384 55.740 56.100 0.040 0.000 1.188 87 R CB 0.473 30.791 30.300 0.031 0.000 1.155 87 R HN 0.672 nan 8.270 nan 0.000 0.586 88 K N 1.061 121.475 120.400 0.024 0.000 2.015 88 K HA -0.239 4.081 4.320 0.000 0.000 0.216 88 K C 0.838 177.445 176.600 0.013 0.000 1.052 88 K CA 2.316 58.614 56.287 0.017 0.000 0.937 88 K CB -0.440 32.068 32.500 0.014 0.000 0.719 88 K HN 0.749 nan 8.250 nan 0.000 0.446 89 D N 0.603 121.010 120.400 0.012 0.000 2.363 89 D HA -0.091 4.549 4.640 0.000 0.000 0.226 89 D C 0.309 176.615 176.300 0.010 0.000 1.020 89 D CA 0.520 54.525 54.000 0.008 0.000 0.892 89 D CB 0.121 40.925 40.800 0.007 0.000 0.900 89 D HN 0.492 nan 8.370 nan 0.000 0.531 90 E N 0.137 120.346 120.200 0.016 0.000 2.569 90 E HA 0.254 4.604 4.350 0.000 0.000 0.205 90 E C -0.231 176.383 176.600 0.023 0.000 1.006 90 E CA -0.241 56.171 56.400 0.021 0.000 0.985 90 E CB 0.702 30.420 29.700 0.029 0.000 1.060 90 E HN 0.260 nan 8.360 nan 0.000 0.460 91 L N 2.990 124.222 121.223 0.015 0.000 2.292 91 L HA 0.361 4.701 4.340 0.000 0.000 0.284 91 L C -1.696 175.168 176.870 -0.011 0.000 1.065 91 L CA -1.922 52.925 54.840 0.012 0.000 0.806 91 L CB 0.320 42.383 42.059 0.007 0.000 1.175 91 L HN 0.007 nan 8.230 nan 0.000 0.431 92 P HA 0.081 nan 4.420 nan 0.000 0.274 92 P C -1.080 176.136 177.300 -0.140 0.000 1.260 92 P CA -0.513 62.532 63.100 -0.091 0.000 0.793 92 P CB 0.958 32.577 31.700 -0.135 0.000 1.048 93 K N 0.554 120.848 120.400 -0.177 0.000 2.592 93 K HA 0.294 4.614 4.320 0.000 0.000 0.212 93 K C -0.873 175.603 176.600 -0.206 0.000 1.013 93 K CA -0.635 55.561 56.287 -0.152 0.000 1.034 93 K CB 0.607 33.053 32.500 -0.091 0.000 1.292 93 K HN 0.137 nan 8.250 nan 0.000 0.521 94 V N 4.875 124.620 119.914 -0.283 0.000 2.539 94 V HA -0.151 3.969 4.120 0.000 0.000 0.300 94 V C 1.097 177.109 176.094 -0.136 0.000 1.019 94 V CA 0.815 62.943 62.300 -0.286 0.000 1.160 94 V CB -0.043 31.630 31.823 -0.249 0.000 0.901 94 V HN 0.992 nan 8.190 nan 0.000 0.481 95 M N 5.119 124.653 119.600 -0.111 0.000 2.175 95 M HA -0.305 4.175 4.480 0.000 0.000 0.192 95 M C 0.881 177.153 176.300 -0.046 0.000 0.473 95 M CA 0.821 56.088 55.300 -0.055 0.000 0.414 95 M CB -1.059 31.527 32.600 -0.024 0.000 1.069 95 M HN 1.713 nan 8.290 nan 0.000 0.933 96 A N -0.649 122.137 122.820 -0.057 0.000 2.774 96 A HA -0.056 4.264 4.320 0.000 0.000 0.290 96 A C 2.121 179.683 177.584 -0.038 0.000 1.484 96 A CA 2.187 54.197 52.037 -0.044 0.000 0.863 96 A CB -2.256 16.726 19.000 -0.030 0.000 0.989 96 A HN 2.440 nan 8.150 nan 0.000 0.554 97 G N -2.801 105.973 108.800 -0.043 0.000 2.349 97 G HA2 -0.282 3.679 3.960 0.000 0.000 0.213 97 G HA3 -0.282 3.679 3.960 0.000 0.000 0.213 97 G C 0.956 175.845 174.900 -0.017 0.000 1.044 97 G CA 0.473 45.554 45.100 -0.031 0.000 0.633 97 G HN 1.108 nan 8.290 nan 0.000 0.506 98 L N 1.443 122.657 121.223 -0.015 0.000 2.127 98 L HA 0.188 4.528 4.340 0.000 0.000 0.211 98 L C 2.109 178.997 176.870 0.030 0.000 1.089 98 L CA 1.464 56.302 54.840 -0.004 0.000 0.757 98 L CB -0.822 41.234 42.059 -0.005 0.000 0.899 98 L HN 0.531 nan 8.230 nan 0.000 0.434 99 G N -0.310 108.508 108.800 0.030 0.000 2.642 99 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 99 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 99 G C -0.896 174.043 174.900 0.065 0.000 1.345 99 G CA -0.358 44.789 45.100 0.080 0.000 1.043 99 G HN 0.097 nan 8.290 nan 0.000 0.528 100 I N -4.008 116.600 120.570 0.063 0.000 2.994 100 I HA 0.817 4.987 4.170 0.000 0.000 0.306 100 I C -0.447 175.668 176.117 -0.003 0.000 1.195 100 I CA -1.583 59.740 61.300 0.039 0.000 1.001 100 I CB 2.282 40.361 38.000 0.132 0.000 1.244 100 I HN 0.723 nan 8.210 nan 0.000 0.437 101 A N 3.634 126.456 122.820 0.005 0.000 2.409 101 A HA 0.718 5.038 4.320 0.000 0.000 0.300 101 A C -0.669 176.950 177.584 0.058 0.000 1.273 101 A CA -0.717 51.365 52.037 0.074 0.000 0.774 101 A CB 0.647 19.671 19.000 0.040 0.000 1.144 101 A HN 0.691 nan 8.150 nan 0.000 0.472 102 V N 3.004 122.941 119.914 0.038 0.000 2.450 102 V HA 0.183 4.303 4.120 0.000 0.000 0.281 102 V C 0.260 176.354 176.094 0.002 0.000 1.019 102 V CA 0.190 62.492 62.300 0.003 0.000 1.062 102 V CB 0.467 32.270 31.823 -0.033 0.000 0.979 102 V HN 0.549 nan 8.190 nan 0.000 0.477 103 V N 4.276 124.190 119.914 0.001 0.000 2.604 103 V HA 0.401 4.522 4.120 0.000 0.000 0.305 103 V C 0.229 176.316 176.094 -0.012 0.000 1.043 103 V CA -0.403 61.893 62.300 -0.007 0.000 0.888 103 V CB 2.357 34.186 31.823 0.009 0.000 0.995 103 V HN 0.862 nan 8.190 nan 0.000 0.429 104 S N 3.596 119.282 115.700 -0.023 0.000 2.409 104 S HA 0.418 4.888 4.470 0.000 0.000 0.308 104 S C 0.134 174.741 174.600 0.011 0.000 1.080 104 S CA -0.146 58.047 58.200 -0.012 0.000 1.081 104 S CB 0.182 63.368 63.200 -0.022 0.000 1.009 104 S HN 1.048 nan 8.310 nan 0.000 0.502 105 T N 1.772 116.335 114.554 0.015 0.000 2.936 105 T HA 0.388 4.738 4.350 0.000 0.000 0.282 105 T C 1.216 175.932 174.700 0.026 0.000 1.003 105 T CA -0.433 61.682 62.100 0.026 0.000 1.005 105 T CB 1.243 70.123 68.868 0.020 0.000 1.097 105 T HN 0.413 nan 8.240 nan 0.000 0.532 106 S N -0.273 115.445 115.700 0.029 0.000 2.547 106 S HA 0.003 4.474 4.470 0.000 0.000 0.235 106 S C 1.478 176.089 174.600 0.019 0.000 0.980 106 S CA 0.547 58.762 58.200 0.025 0.000 0.941 106 S CB -0.527 62.687 63.200 0.023 0.000 0.763 106 S HN 0.600 nan 8.310 nan 0.000 0.532 107 K N 0.053 120.464 120.400 0.017 0.000 2.313 107 K HA 0.372 4.692 4.320 0.000 0.000 0.197 107 K C 1.082 177.690 176.600 0.013 0.000 1.061 107 K CA 0.761 57.057 56.287 0.014 0.000 0.980 107 K CB 0.414 32.922 32.500 0.013 0.000 0.888 107 K HN 0.362 nan 8.250 nan 0.000 0.502 108 G N -0.224 108.584 108.800 0.012 0.000 2.321 108 G HA2 0.073 4.033 3.960 0.000 0.000 0.298 108 G HA3 0.073 4.033 3.960 0.000 0.000 0.298 108 G C -1.369 173.534 174.900 0.004 0.000 1.385 108 G CA -0.894 44.211 45.100 0.009 0.000 0.856 108 G HN -0.198 nan 8.290 nan 0.000 0.584 109 V N 2.038 121.951 119.914 -0.003 0.000 2.180 109 V HA 0.213 4.333 4.120 0.000 0.000 0.238 109 V C 1.148 177.239 176.094 -0.005 0.000 1.337 109 V CA 0.581 62.874 62.300 -0.011 0.000 1.338 109 V CB -1.381 30.426 31.823 -0.026 0.000 1.431 109 V HN 0.548 nan 8.190 nan 0.000 0.498 110 M N 2.272 121.873 119.600 0.002 0.000 2.066 110 M HA 0.462 4.942 4.480 0.000 0.000 0.203 110 M C 0.744 177.050 176.300 0.009 0.000 1.145 110 M CA -0.249 55.056 55.300 0.008 0.000 1.084 110 M CB 0.593 33.199 32.600 0.010 0.000 1.177 110 M HN 0.523 nan 8.290 nan 0.000 0.588 111 T N -2.909 111.654 114.554 0.014 0.000 2.924 111 T HA 0.244 4.594 4.350 0.000 0.000 0.291 111 T C 0.587 175.295 174.700 0.012 0.000 1.045 111 T CA -0.721 61.390 62.100 0.019 0.000 1.015 111 T CB 1.211 70.096 68.868 0.029 0.000 1.103 111 T HN 0.789 nan 8.240 nan 0.000 0.496 112 D N 1.725 122.130 120.400 0.009 0.000 2.269 112 D HA -0.335 4.306 4.640 0.000 0.000 0.191 112 D C 1.777 178.075 176.300 -0.003 0.000 1.007 112 D CA 1.284 55.282 54.000 -0.003 0.000 0.855 112 D CB -0.399 40.385 40.800 -0.027 0.000 0.979 112 D HN 0.584 nan 8.370 nan 0.000 0.452 113 R N 2.271 122.768 120.500 -0.005 0.000 2.096 113 R HA -0.168 4.172 4.340 0.000 0.000 0.240 113 R C 2.364 178.665 176.300 0.001 0.000 1.139 113 R CA 1.868 57.965 56.100 -0.004 0.000 0.952 113 R CB -0.819 29.478 30.300 -0.005 0.000 0.854 113 R HN 0.304 nan 8.270 nan 0.000 0.436 114 A N 0.981 123.804 122.820 0.005 0.000 1.844 114 A HA -0.154 4.166 4.320 0.000 0.000 0.214 114 A C 2.465 180.053 177.584 0.007 0.000 1.217 114 A CA 2.513 54.554 52.037 0.007 0.000 0.644 114 A CB -1.451 17.555 19.000 0.011 0.000 0.850 114 A HN 0.545 nan 8.150 nan 0.000 0.456 115 A N -0.621 122.204 122.820 0.009 0.000 1.927 115 A HA -0.291 4.029 4.320 0.000 0.000 0.220 115 A C 2.284 179.873 177.584 0.009 0.000 1.185 115 A CA 2.467 54.510 52.037 0.010 0.000 0.639 115 A CB -0.687 18.321 19.000 0.012 0.000 0.820 115 A HN 0.640 nan 8.150 nan 0.000 0.451 116 R N -0.526 119.978 120.500 0.006 0.000 2.094 116 R HA -0.226 4.114 4.340 0.000 0.000 0.239 116 R C 2.363 178.665 176.300 0.004 0.000 1.137 116 R CA 2.107 58.210 56.100 0.004 0.000 0.943 116 R CB -0.417 29.883 30.300 -0.001 0.000 0.850 116 R HN 0.718 nan 8.270 nan 0.000 0.433 117 Q N -0.593 119.208 119.800 0.002 0.000 2.170 117 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 117 Q C 2.035 178.037 176.000 0.004 0.000 0.976 117 Q CA 1.373 57.177 55.803 0.002 0.000 0.858 117 Q CB -0.028 28.711 28.738 0.001 0.000 0.907 117 Q HN 0.484 nan 8.270 nan 0.000 0.433 118 A N 0.454 123.277 122.820 0.005 0.000 2.015 118 A HA 0.126 4.446 4.320 0.000 0.000 0.219 118 A C 1.366 178.954 177.584 0.007 0.000 1.163 118 A CA 1.085 53.126 52.037 0.007 0.000 0.646 118 A CB -0.390 18.615 19.000 0.008 0.000 0.806 118 A HN 0.453 nan 8.150 nan 0.000 0.448 119 G N -0.763 108.042 108.800 0.007 0.000 2.520 119 G HA2 0.080 4.040 3.960 0.000 0.000 0.264 119 G HA3 0.080 4.040 3.960 0.000 0.000 0.264 119 G C -0.349 174.557 174.900 0.011 0.000 1.140 119 G CA 0.128 45.233 45.100 0.008 0.000 1.012 119 G HN 1.750 nan 8.290 nan 0.000 0.511 120 L N -2.434 118.797 121.223 0.013 0.000 2.612 120 L HA 0.930 5.270 4.340 0.000 0.000 0.256 120 L C 0.295 177.178 176.870 0.022 0.000 0.949 120 L CA -0.665 54.186 54.840 0.017 0.000 0.867 120 L CB 1.006 43.075 42.059 0.017 0.000 1.417 120 L HN 0.697 nan 8.230 nan 0.000 0.414 121 G N -0.393 108.425 108.800 0.030 0.000 2.522 121 G HA2 0.807 4.767 3.960 0.000 0.000 0.304 121 G HA3 0.807 4.767 3.960 0.000 0.000 0.304 121 G C -0.373 174.557 174.900 0.049 0.000 1.210 121 G CA -0.409 44.714 45.100 0.040 0.000 0.960 121 G HN 1.245 nan 8.290 nan 0.000 0.497 122 G N -1.252 107.583 108.800 0.058 0.000 2.556 122 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 122 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 122 G C -1.048 173.869 174.900 0.028 0.000 1.516 122 G CA -0.716 44.420 45.100 0.059 0.000 0.824 122 G HN 0.690 nan 8.290 nan 0.000 0.535 123 E N 1.415 121.609 120.200 -0.011 0.000 2.415 123 E HA 0.166 4.516 4.350 0.000 0.000 0.260 123 E C 0.661 177.172 176.600 -0.150 0.000 1.016 123 E CA -0.296 55.975 56.400 -0.214 0.000 0.924 123 E CB 0.313 29.759 29.700 -0.422 0.000 0.961 123 E HN 0.346 nan 8.360 nan 0.000 0.459 124 I N 4.375 124.862 120.570 -0.138 0.000 3.494 124 I HA -0.090 4.080 4.170 0.000 0.000 0.266 124 I C 1.378 177.420 176.117 -0.124 0.000 1.264 124 I CA 0.308 61.565 61.300 -0.073 0.000 1.230 124 I CB 0.231 38.215 38.000 -0.028 0.000 1.420 124 I HN 0.718 nan 8.210 nan 0.000 0.675 125 I N -0.089 120.419 120.570 -0.104 0.000 5.007 125 I HA 0.075 4.245 4.170 0.000 0.000 0.323 125 I C -0.471 175.554 176.117 -0.152 0.000 1.195 125 I CA 0.195 61.419 61.300 -0.126 0.000 1.407 125 I CB 1.040 38.984 38.000 -0.093 0.000 1.544 125 I HN 0.782 nan 8.210 nan 0.000 0.505 126 C N -1.400 117.824 119.300 -0.126 0.000 3.253 126 C HA 0.449 4.909 4.460 0.000 0.000 0.342 126 C C -1.343 173.685 174.990 0.064 0.000 1.306 126 C CA -0.872 58.055 59.018 -0.152 0.000 1.207 126 C CB 0.829 28.495 27.740 -0.123 0.000 1.479 126 C HN 0.214 nan 8.230 nan 0.000 0.469 127 Y N 0.962 121.197 120.300 -0.108 0.000 2.631 127 Y HA 0.413 4.963 4.550 0.000 0.000 0.361 127 Y C 0.653 176.465 175.900 -0.147 0.000 0.941 127 Y CA -1.260 56.778 58.100 -0.103 0.000 1.327 127 Y CB 0.310 38.726 38.460 -0.073 0.000 1.299 127 Y HN 0.574 nan 8.280 nan 0.000 0.578 128 V N 2.099 121.964 119.914 -0.081 0.000 2.415 128 V HA 0.153 4.273 4.120 0.000 0.000 0.252 128 V C 1.026 176.920 176.094 -0.333 0.000 1.043 128 V CA -0.127 61.981 62.300 -0.319 0.000 1.149 128 V CB -1.199 30.274 31.823 -0.583 0.000 1.143 128 V HN 0.548 nan 8.190 nan 0.000 0.478 129 A N 0.000 122.734 122.820 -0.143 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.042 52.037 0.008 0.000 0.836 129 A CB 0.000 19.009 19.000 0.015 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486