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 2ibg_1_E DATA FIRST_RESID 100 DATA SEQUENCE YPLVLKQTIP NLSEYTNSAS GPLEGVIRRD SPKFKDLVPN YNRDILFRXX DATA SEQUENCE XXXXXDRLMS KRCKEKLNVL AYSVMNEWPG IRLLVTESWD EDYHHGQESL DATA SEQUENCE HYEGRAVTIA TSDRDQSKYG MLARLAVEAG FDWVSYVSRR HIYCSVKSD 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.921 175.900 0.035 0.000 1.272 100 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 100 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 101 P HA 0.321 nan 4.420 nan 0.000 0.274 101 P C -0.402 177.005 177.300 0.177 0.000 1.237 101 P CA -0.324 62.885 63.100 0.181 0.000 0.793 101 P CB 1.157 32.969 31.700 0.187 0.000 0.977 102 L N 0.946 122.275 121.223 0.177 0.000 2.472 102 L HA 0.309 4.649 4.340 -0.000 0.000 0.260 102 L C 1.045 178.084 176.870 0.283 0.000 1.209 102 L CA -0.663 54.297 54.840 0.200 0.000 0.817 102 L CB 0.433 42.613 42.059 0.202 0.000 1.106 102 L HN 0.254 nan 8.230 nan 0.000 0.479 103 V N -0.187 119.799 119.914 0.121 0.000 3.096 103 V HA 0.439 4.559 4.120 -0.000 0.000 0.319 103 V C -0.088 175.741 176.094 -0.442 0.000 1.103 103 V CA -1.224 61.018 62.300 -0.097 0.000 1.016 103 V CB 1.809 33.569 31.823 -0.105 0.000 1.090 103 V HN 0.564 nan 8.190 nan 0.000 0.449 104 L N 3.134 123.888 121.223 -0.781 0.000 2.578 104 L HA 0.270 4.610 4.340 -0.000 0.000 0.279 104 L C 1.086 177.746 176.870 -0.351 0.000 1.227 104 L CA 0.865 55.194 54.840 -0.850 0.000 0.900 104 L CB -0.483 41.233 42.059 -0.571 0.000 1.144 104 L HN 0.918 nan 8.230 nan 0.000 0.496 105 K N 1.711 121.979 120.400 -0.219 0.000 3.472 105 K HA -0.272 4.048 4.320 -0.000 0.000 0.315 105 K C 0.238 176.807 176.600 -0.052 0.000 1.320 105 K CA 1.471 57.708 56.287 -0.083 0.000 0.962 105 K CB -1.578 30.879 32.500 -0.072 0.000 1.251 105 K HN 0.901 nan 8.250 nan 0.000 0.443 106 Q N 1.470 121.239 119.800 -0.051 0.000 2.373 106 Q HA 0.258 4.598 4.340 -0.000 0.000 0.255 106 Q C -0.063 175.902 176.000 -0.058 0.000 0.980 106 Q CA 0.453 56.240 55.803 -0.026 0.000 0.882 106 Q CB 0.856 29.591 28.738 -0.004 0.000 1.249 106 Q HN 0.290 nan 8.270 nan 0.000 0.438 107 T N 1.045 115.545 114.554 -0.089 0.000 2.900 107 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 107 T C -0.482 174.121 174.700 -0.161 0.000 1.044 107 T CA -0.808 61.140 62.100 -0.253 0.000 0.995 107 T CB 0.915 69.590 68.868 -0.321 0.000 1.072 107 T HN 0.540 nan 8.240 nan 0.000 0.473 108 I N 3.280 123.707 120.570 -0.238 0.000 2.499 108 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 108 I C -2.366 173.720 176.117 -0.052 0.000 1.048 108 I CA -2.765 58.487 61.300 -0.080 0.000 1.062 108 I CB 2.983 40.965 38.000 -0.030 0.000 1.238 108 I HN 0.494 nan 8.210 nan 0.000 0.426 109 P HA 0.020 nan 4.420 nan 0.000 0.272 109 P C -0.586 176.820 177.300 0.176 0.000 1.240 109 P CA -0.356 62.830 63.100 0.142 0.000 0.791 109 P CB 0.634 32.437 31.700 0.170 0.000 0.978 110 N N 0.822 119.599 118.700 0.128 0.000 3.254 110 N HA 0.208 4.948 4.740 -0.000 0.000 0.308 110 N C -0.764 174.836 175.510 0.151 0.000 1.281 110 N CA 0.249 53.374 53.050 0.126 0.000 1.212 110 N CB -1.287 37.245 38.487 0.076 0.000 1.478 110 N HN 0.304 nan 8.380 nan 0.000 0.548 111 L N -1.047 120.318 121.223 0.236 0.000 2.600 111 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 111 L C 0.048 177.026 176.870 0.180 0.000 1.048 111 L CA -1.210 53.728 54.840 0.162 0.000 0.869 111 L CB 1.432 43.556 42.059 0.108 0.000 1.482 111 L HN 0.047 nan 8.230 nan 0.000 0.408 112 S N -1.304 114.397 115.700 0.001 0.000 2.576 112 S HA 0.071 4.541 4.470 -0.000 0.000 0.276 112 S C 0.811 175.047 174.600 -0.607 0.000 1.339 112 S CA -0.087 57.988 58.200 -0.208 0.000 1.039 112 S CB 1.284 64.394 63.200 -0.149 0.000 0.902 112 S HN 0.826 nan 8.310 nan 0.000 0.516 113 E N 1.532 120.918 120.200 -1.357 0.000 2.130 113 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 113 E C 0.543 176.577 176.600 -0.943 0.000 0.998 113 E CA 1.523 56.783 56.400 -1.900 0.000 0.806 113 E CB -0.254 28.041 29.700 -2.342 0.000 0.738 113 E HN 0.930 nan 8.360 nan 0.000 0.459 114 Y N 0.997 121.068 120.300 -0.382 0.000 2.471 114 Y HA 0.068 4.618 4.550 -0.000 0.000 0.286 114 Y C 0.896 176.719 175.900 -0.128 0.000 1.188 114 Y CA 0.068 58.047 58.100 -0.201 0.000 1.286 114 Y CB 0.120 38.492 38.460 -0.147 0.000 1.072 114 Y HN 0.000 nan 8.280 nan 0.000 0.517 115 T N -2.103 112.423 114.554 -0.047 0.000 2.860 115 T HA 0.016 4.366 4.350 -0.000 0.000 0.299 115 T C 1.048 175.753 174.700 0.009 0.000 1.045 115 T CA -0.555 61.541 62.100 -0.007 0.000 1.071 115 T CB 0.892 69.751 68.868 -0.014 0.000 0.985 115 T HN 0.192 nan 8.240 nan 0.000 0.537 116 N N 1.757 120.471 118.700 0.023 0.000 2.084 116 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 116 N C 2.065 177.595 175.510 0.033 0.000 1.030 116 N CA 1.567 54.634 53.050 0.028 0.000 0.849 116 N CB -1.112 37.390 38.487 0.025 0.000 1.012 116 N HN 0.821 nan 8.380 nan 0.000 0.423 117 S N -0.540 115.182 115.700 0.036 0.000 2.507 117 S HA 0.216 4.686 4.470 -0.000 0.000 0.235 117 S C 1.411 176.052 174.600 0.069 0.000 0.988 117 S CA 0.480 58.709 58.200 0.048 0.000 0.944 117 S CB -0.188 63.041 63.200 0.048 0.000 0.762 117 S HN 0.474 nan 8.310 nan 0.000 0.526 118 A N 1.489 124.345 122.820 0.061 0.000 3.669 118 A HA 0.626 4.946 4.320 -0.000 0.000 0.190 118 A C 2.026 179.658 177.584 0.081 0.000 1.964 118 A CA 0.409 52.502 52.037 0.094 0.000 1.580 118 A CB -0.819 18.186 19.000 0.009 0.000 1.200 118 A HN 0.364 nan 8.150 nan 0.000 0.359 119 S N -1.297 114.419 115.700 0.025 0.000 2.524 119 S HA 0.426 4.896 4.470 -0.000 0.000 0.216 119 S C 0.842 175.483 174.600 0.068 0.000 0.987 119 S CA 0.952 59.188 58.200 0.060 0.000 0.909 119 S CB -0.303 62.930 63.200 0.055 0.000 0.781 119 S HN 1.871 nan 8.310 nan 0.000 0.521 120 G N 2.293 111.128 108.800 0.059 0.000 2.828 120 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.463 120 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.463 120 G C -3.240 171.746 174.900 0.143 0.000 1.394 120 G CA -0.767 44.380 45.100 0.077 0.000 0.862 120 G HN 0.213 nan 8.290 nan 0.000 0.540 121 P HA 0.504 nan 4.420 nan 0.000 0.278 121 P C 0.591 177.862 177.300 -0.049 0.000 1.258 121 P CA -0.628 62.474 63.100 0.004 0.000 0.811 121 P CB 0.622 32.299 31.700 -0.037 0.000 1.063 122 L N 1.210 122.280 121.223 -0.255 0.000 2.506 122 L HA -0.018 4.322 4.340 -0.000 0.000 0.281 122 L C 1.536 178.371 176.870 -0.057 0.000 1.228 122 L CA 0.923 55.666 54.840 -0.162 0.000 0.850 122 L CB -0.272 41.636 42.059 -0.252 0.000 1.110 122 L HN 0.453 nan 8.230 nan 0.000 0.496 123 E N 1.420 121.623 120.200 0.004 0.000 2.758 123 E HA 0.270 4.620 4.350 -0.000 0.000 0.215 123 E C 0.226 176.852 176.600 0.043 0.000 0.985 123 E CA 0.100 56.513 56.400 0.021 0.000 1.102 123 E CB 1.042 30.761 29.700 0.032 0.000 1.042 123 E HN 0.843 nan 8.360 nan 0.000 0.480 124 G N 1.020 109.854 108.800 0.057 0.000 2.788 124 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 124 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 124 G C -0.160 174.820 174.900 0.134 0.000 1.147 124 G CA -0.752 44.399 45.100 0.084 0.000 0.755 124 G HN 0.040 nan 8.290 nan 0.000 0.634 125 V N 2.127 122.139 119.914 0.163 0.000 2.673 125 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 125 V C 1.327 177.542 176.094 0.203 0.000 1.046 125 V CA 0.302 62.726 62.300 0.207 0.000 1.126 125 V CB 0.798 32.721 31.823 0.167 0.000 0.934 125 V HN 0.613 nan 8.190 nan 0.000 0.487 126 I N 5.806 126.554 120.570 0.296 0.000 2.330 126 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 126 I C 0.376 176.773 176.117 0.466 0.000 1.001 126 I CA -0.298 61.192 61.300 0.317 0.000 1.193 126 I CB 0.918 39.073 38.000 0.259 0.000 1.345 126 I HN 0.614 nan 8.210 nan 0.000 0.461 127 R N 4.339 125.016 120.500 0.295 0.000 2.902 127 R HA 0.519 4.859 4.340 -0.000 0.000 0.258 127 R C 0.812 177.127 176.300 0.025 0.000 1.071 127 R CA -0.944 55.311 56.100 0.259 0.000 1.024 127 R CB 1.631 31.991 30.300 0.099 0.000 1.184 127 R HN 0.488 nan 8.270 nan 0.000 0.492 128 R N 0.630 120.987 120.500 -0.238 0.000 2.170 128 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 128 R C 1.458 177.502 176.300 -0.427 0.000 1.145 128 R CA 1.678 57.244 56.100 -0.890 0.000 0.984 128 R CB -0.130 29.793 30.300 -0.629 0.000 0.869 128 R HN 0.623 nan 8.270 nan 0.000 0.455 129 D N 0.783 121.084 120.400 -0.166 0.000 2.137 129 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 129 D C 0.070 176.363 176.300 -0.010 0.000 0.970 129 D CA 0.644 54.604 54.000 -0.067 0.000 0.837 129 D CB 0.142 40.924 40.800 -0.029 0.000 0.981 129 D HN 0.101 nan 8.370 nan 0.000 0.475 130 S N 0.748 116.465 115.700 0.027 0.000 2.593 130 S HA 0.194 4.664 4.470 -0.000 0.000 0.269 130 S C -1.840 172.811 174.600 0.086 0.000 1.334 130 S CA -1.091 57.146 58.200 0.062 0.000 1.015 130 S CB 1.124 64.374 63.200 0.084 0.000 0.912 130 S HN 0.030 nan 8.310 nan 0.000 0.541 131 P HA 0.044 nan 4.420 nan 0.000 0.226 131 P C 0.362 177.697 177.300 0.059 0.000 1.153 131 P CA 0.767 63.903 63.100 0.060 0.000 0.777 131 P CB -0.013 31.709 31.700 0.037 0.000 0.794 132 K N -1.915 118.525 120.400 0.066 0.000 2.487 132 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 132 K C 1.424 178.038 176.600 0.023 0.000 1.027 132 K CA 0.253 56.562 56.287 0.036 0.000 1.054 132 K CB -0.728 31.795 32.500 0.039 0.000 0.824 132 K HN 0.055 nan 8.250 nan 0.000 0.510 133 F N 2.118 122.010 119.950 -0.096 0.000 2.171 133 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 133 F C 1.804 177.494 175.800 -0.183 0.000 1.090 133 F CA 1.408 59.300 58.000 -0.181 0.000 1.293 133 F CB 0.100 39.014 39.000 -0.144 0.000 1.013 133 F HN -0.139 nan 8.300 nan 0.000 0.486 134 K N 0.028 120.345 120.400 -0.138 0.000 2.280 134 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 134 K C 1.595 178.057 176.600 -0.229 0.000 1.047 134 K CA 1.384 57.551 56.287 -0.200 0.000 0.942 134 K CB -0.172 32.290 32.500 -0.064 0.000 0.739 134 K HN 0.313 nan 8.250 nan 0.000 0.457 135 D N 0.511 120.792 120.400 -0.198 0.000 2.162 135 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 135 D C 0.423 176.583 176.300 -0.234 0.000 0.967 135 D CA 0.476 54.374 54.000 -0.170 0.000 0.840 135 D CB 0.132 40.869 40.800 -0.106 0.000 0.972 135 D HN 0.174 nan 8.370 nan 0.000 0.482 136 L N 2.166 123.178 121.223 -0.352 0.000 2.513 136 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 136 L C 0.363 176.995 176.870 -0.398 0.000 1.187 136 L CA -0.290 54.307 54.840 -0.406 0.000 0.895 136 L CB 0.680 42.358 42.059 -0.635 0.000 1.147 136 L HN -0.141 nan 8.230 nan 0.000 0.483 137 V N 2.405 122.147 119.914 -0.287 0.000 2.472 137 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 137 V C -2.435 173.480 176.094 -0.299 0.000 1.037 137 V CA -2.531 59.608 62.300 -0.268 0.000 0.908 137 V CB 1.184 32.895 31.823 -0.187 0.000 0.985 137 V HN 0.499 nan 8.190 nan 0.000 0.454 138 P HA 0.286 nan 4.420 nan 0.000 0.275 138 P C -0.911 176.091 177.300 -0.496 0.000 1.227 138 P CA -0.041 62.746 63.100 -0.520 0.000 0.781 138 P CB 0.337 31.552 31.700 -0.809 0.000 0.906 139 N N 1.630 120.093 118.700 -0.394 0.000 2.426 139 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 139 N C -0.460 174.925 175.510 -0.209 0.000 1.002 139 N CA -0.311 52.622 53.050 -0.194 0.000 0.942 139 N CB 0.212 38.721 38.487 0.038 0.000 1.112 139 N HN 0.311 nan 8.380 nan 0.000 0.499 140 Y N 1.700 121.987 120.300 -0.020 0.000 2.555 140 Y HA 0.246 4.796 4.550 -0.000 0.000 0.259 140 Y C 0.560 176.485 175.900 0.042 0.000 1.179 140 Y CA -0.734 57.358 58.100 -0.014 0.000 1.230 140 Y CB -0.580 37.869 38.460 -0.018 0.000 1.146 140 Y HN 0.584 nan 8.280 nan 0.000 0.526 141 N N 1.774 120.606 118.700 0.220 0.000 2.414 141 N HA -0.098 4.642 4.740 -0.000 0.000 0.268 141 N C 1.562 177.178 175.510 0.176 0.000 1.286 141 N CA 0.382 53.537 53.050 0.176 0.000 0.896 141 N CB 0.469 39.029 38.487 0.122 0.000 1.093 141 N HN 0.321 nan 8.380 nan 0.000 0.480 142 R N 2.853 123.438 120.500 0.142 0.000 2.120 142 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 142 R C 0.326 176.688 176.300 0.104 0.000 1.123 142 R CA 1.448 57.619 56.100 0.118 0.000 0.975 142 R CB 0.202 30.561 30.300 0.097 0.000 0.866 142 R HN 0.575 nan 8.270 nan 0.000 0.446 143 D N -0.226 120.220 120.400 0.077 0.000 2.340 143 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 143 D C -0.091 176.193 176.300 -0.026 0.000 1.039 143 D CA 0.514 54.530 54.000 0.026 0.000 0.866 143 D CB 0.362 41.166 40.800 0.008 0.000 0.913 143 D HN 0.282 nan 8.370 nan 0.000 0.523 144 I N 1.582 122.160 120.570 0.013 0.000 2.378 144 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 144 I C -0.116 175.998 176.117 -0.004 0.000 0.992 144 I CA -0.682 60.582 61.300 -0.060 0.000 1.154 144 I CB 1.995 39.932 38.000 -0.105 0.000 1.315 144 I HN -0.381 nan 8.210 nan 0.000 0.448 145 L N 6.203 127.366 121.223 -0.101 0.000 2.276 145 L HA 0.436 4.776 4.340 -0.000 0.000 0.286 145 L C -0.913 175.874 176.870 -0.138 0.000 1.061 145 L CA -0.256 54.576 54.840 -0.014 0.000 0.807 145 L CB 0.414 42.465 42.059 -0.013 0.000 1.177 145 L HN 0.423 nan 8.230 nan 0.000 0.429 146 F N 2.698 122.661 119.950 0.023 0.000 2.388 146 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 146 F C 0.857 176.672 175.800 0.025 0.000 1.122 146 F CA -0.837 57.178 58.000 0.026 0.000 1.056 146 F CB 1.119 40.145 39.000 0.043 0.000 1.155 146 F HN 0.522 nan 8.300 nan 0.000 0.461 156 R N 0.313 120.687 120.500 -0.211 0.000 2.236 156 R HA 0.239 4.579 4.340 -0.000 0.000 0.208 156 R C 0.346 176.485 176.300 -0.268 0.000 1.036 156 R CA 0.221 55.964 56.100 -0.594 0.000 1.001 156 R CB 0.357 30.255 30.300 -0.671 0.000 0.896 156 R HN 0.150 nan 8.270 nan 0.000 0.464 157 L N 2.307 123.485 121.223 -0.076 0.000 2.349 157 L HA 0.265 4.604 4.340 -0.000 0.000 0.275 157 L C 0.345 177.228 176.870 0.021 0.000 1.115 157 L CA 0.156 54.934 54.840 -0.103 0.000 0.820 157 L CB 0.930 42.881 42.059 -0.179 0.000 1.135 157 L HN 0.089 nan 8.230 nan 0.000 0.445 158 M N 0.941 120.503 119.600 -0.063 0.000 3.331 158 M HA 0.464 4.944 4.480 -0.000 0.000 0.281 158 M C -0.633 175.627 176.300 -0.066 0.000 1.338 158 M CA -0.871 54.437 55.300 0.014 0.000 0.827 158 M CB 1.855 34.507 32.600 0.085 0.000 1.674 158 M HN 0.389 nan 8.290 nan 0.000 0.477 159 S N 0.061 115.749 115.700 -0.020 0.000 2.645 159 S HA 0.382 4.852 4.470 -0.000 0.000 0.266 159 S C 0.485 175.053 174.600 -0.054 0.000 1.258 159 S CA -0.404 57.769 58.200 -0.045 0.000 0.990 159 S CB 1.278 64.472 63.200 -0.011 0.000 0.967 159 S HN 0.805 nan 8.310 nan 0.000 0.556 160 K N 0.640 121.002 120.400 -0.063 0.000 2.057 160 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 160 K C 2.417 178.981 176.600 -0.060 0.000 1.049 160 K CA 1.396 57.645 56.287 -0.063 0.000 0.931 160 K CB -0.271 32.193 32.500 -0.060 0.000 0.714 160 K HN 0.666 nan 8.250 nan 0.000 0.440 161 R N 1.000 121.465 120.500 -0.057 0.000 2.092 161 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 161 R C 2.464 178.693 176.300 -0.119 0.000 1.119 161 R CA 1.458 57.510 56.100 -0.080 0.000 0.970 161 R CB -0.546 29.718 30.300 -0.060 0.000 0.864 161 R HN 0.310 nan 8.270 nan 0.000 0.440 162 C N 1.136 120.399 119.300 -0.062 0.000 2.413 162 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 162 C C 2.725 177.693 174.990 -0.037 0.000 1.236 162 C CA 1.442 60.446 59.018 -0.022 0.000 1.735 162 C CB -0.832 26.949 27.740 0.069 0.000 2.031 162 C HN 0.603 nan 8.230 nan 0.000 0.474 163 K N 0.634 121.021 120.400 -0.022 0.000 1.991 163 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 163 K C 2.222 178.793 176.600 -0.047 0.000 1.049 163 K CA 2.212 58.493 56.287 -0.010 0.000 0.932 163 K CB -0.712 31.772 32.500 -0.027 0.000 0.717 163 K HN 0.707 nan 8.250 nan 0.000 0.441 164 E N 0.421 120.574 120.200 -0.079 0.000 2.065 164 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 164 E C 1.816 178.325 176.600 -0.152 0.000 1.016 164 E CA 1.864 58.209 56.400 -0.091 0.000 0.818 164 E CB 0.059 29.701 29.700 -0.096 0.000 0.749 164 E HN 0.137 nan 8.360 nan 0.000 0.453 165 K N 0.119 120.335 120.400 -0.308 0.000 2.167 165 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 165 K C 1.891 178.234 176.600 -0.429 0.000 1.052 165 K CA 0.409 56.360 56.287 -0.560 0.000 0.956 165 K CB -0.333 31.453 32.500 -1.191 0.000 0.735 165 K HN 0.115 nan 8.250 nan 0.000 0.451 166 L N 0.982 122.090 121.223 -0.192 0.000 2.156 166 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 166 L C 1.269 178.152 176.870 0.022 0.000 1.095 166 L CA 1.527 56.447 54.840 0.132 0.000 0.770 166 L CB -0.398 41.779 42.059 0.196 0.000 0.914 166 L HN 0.161 nan 8.230 nan 0.000 0.439 167 N N -0.852 117.834 118.700 -0.024 0.000 2.142 167 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 167 N C 1.876 177.369 175.510 -0.029 0.000 1.023 167 N CA 1.584 54.609 53.050 -0.042 0.000 0.852 167 N CB -0.386 38.119 38.487 0.030 0.000 0.998 167 N HN 0.207 nan 8.380 nan 0.000 0.424 168 V N 1.303 121.227 119.914 0.017 0.000 2.392 168 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 168 V C 2.308 178.436 176.094 0.057 0.000 1.059 168 V CA 1.055 63.396 62.300 0.067 0.000 1.051 168 V CB -0.509 31.323 31.823 0.014 0.000 0.658 168 V HN 0.201 nan 8.190 nan 0.000 0.455 169 L N 0.840 122.088 121.223 0.041 0.000 2.093 169 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 169 L C 2.506 179.372 176.870 -0.008 0.000 1.085 169 L CA 2.074 56.956 54.840 0.069 0.000 0.755 169 L CB -1.108 41.059 42.059 0.180 0.000 0.904 169 L HN 0.216 nan 8.230 nan 0.000 0.435 170 A N -0.663 122.085 122.820 -0.120 0.000 1.896 170 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 170 A C 2.183 179.610 177.584 -0.262 0.000 1.206 170 A CA 2.593 54.461 52.037 -0.282 0.000 0.647 170 A CB -1.388 17.277 19.000 -0.559 0.000 0.828 170 A HN 0.611 nan 8.150 nan 0.000 0.455 171 Y N 0.580 120.905 120.300 0.041 0.000 2.395 171 Y HA -0.091 4.459 4.550 -0.000 0.000 0.293 171 Y C 3.002 178.916 175.900 0.023 0.000 1.123 171 Y CA 0.941 59.059 58.100 0.031 0.000 1.227 171 Y CB -0.099 38.373 38.460 0.020 0.000 1.012 171 Y HN 0.492 nan 8.280 nan 0.000 0.552 172 S N -0.944 114.832 115.700 0.127 0.000 2.406 172 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 172 S C 1.949 176.573 174.600 0.040 0.000 1.020 172 S CA 0.910 59.148 58.200 0.063 0.000 0.965 172 S CB -0.974 62.249 63.200 0.038 0.000 0.798 172 S HN 0.192 nan 8.310 nan 0.000 0.488 173 V N 2.463 122.431 119.914 0.091 0.000 2.261 173 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 173 V C 2.674 178.892 176.094 0.206 0.000 1.047 173 V CA 2.382 64.802 62.300 0.199 0.000 1.015 173 V CB -0.750 31.194 31.823 0.201 0.000 0.642 173 V HN 0.486 nan 8.190 nan 0.000 0.446 174 M N -0.146 119.544 119.600 0.150 0.000 2.159 174 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 174 M C 2.103 178.464 176.300 0.103 0.000 1.063 174 M CA 1.864 57.252 55.300 0.146 0.000 1.110 174 M CB -0.632 32.061 32.600 0.154 0.000 1.374 174 M HN 0.356 nan 8.290 nan 0.000 0.411 175 N N 0.287 119.028 118.700 0.068 0.000 2.223 175 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 175 N C 1.524 176.989 175.510 -0.075 0.000 1.016 175 N CA 1.351 54.406 53.050 0.007 0.000 0.863 175 N CB 0.069 38.558 38.487 0.003 0.000 0.983 175 N HN 0.269 nan 8.380 nan 0.000 0.429 176 E N -1.207 118.902 120.200 -0.152 0.000 2.102 176 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 176 E C -0.471 175.829 176.600 -0.500 0.000 0.971 176 E CA 0.578 56.701 56.400 -0.462 0.000 0.821 176 E CB 0.193 29.387 29.700 -0.843 0.000 0.777 176 E HN 0.195 nan 8.360 nan 0.000 0.460 177 W N 1.119 122.432 121.300 0.021 0.000 2.915 177 W HA 0.387 5.047 4.660 -0.000 0.000 0.337 177 W C -2.360 174.172 176.519 0.021 0.000 1.102 177 W CA -2.164 55.193 57.345 0.019 0.000 1.224 177 W CB 1.007 30.478 29.460 0.019 0.000 1.416 177 W HN -0.118 nan 8.180 nan 0.000 0.503 178 P HA 0.242 nan 4.420 nan 0.000 0.282 178 P C 0.738 178.114 177.300 0.127 0.000 1.249 178 P CA 0.400 63.587 63.100 0.144 0.000 0.806 178 P CB 1.357 33.119 31.700 0.103 0.000 0.984 179 G N 1.632 110.489 108.800 0.094 0.000 2.184 179 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 179 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 179 G C 0.127 175.062 174.900 0.058 0.000 0.975 179 G CA 0.595 45.735 45.100 0.067 0.000 0.642 179 G HN 0.812 nan 8.290 nan 0.000 0.536 180 I N -3.706 116.912 120.570 0.080 0.000 3.108 180 I HA 0.993 5.163 4.170 -0.000 0.000 0.312 180 I C -0.316 175.841 176.117 0.068 0.000 1.095 180 I CA -1.742 59.588 61.300 0.050 0.000 1.000 180 I CB 1.979 39.979 38.000 0.001 0.000 1.229 180 I HN -0.067 nan 8.210 nan 0.000 0.454 181 R N 2.067 122.584 120.500 0.029 0.000 2.774 181 R HA 0.487 4.827 4.340 -0.000 0.000 0.272 181 R C -1.396 174.889 176.300 -0.025 0.000 1.000 181 R CA -1.146 54.962 56.100 0.015 0.000 0.906 181 R CB 2.061 32.361 30.300 -0.000 0.000 1.227 181 R HN 0.689 nan 8.270 nan 0.000 0.468 182 L N 1.895 123.088 121.223 -0.050 0.000 2.540 182 L HA 0.140 4.480 4.340 -0.000 0.000 0.276 182 L C -0.673 176.097 176.870 -0.166 0.000 1.212 182 L CA 0.265 55.041 54.840 -0.106 0.000 0.893 182 L CB 0.095 42.079 42.059 -0.124 0.000 1.138 182 L HN 0.488 nan 8.230 nan 0.000 0.491 183 L N 5.998 127.106 121.223 -0.193 0.000 2.333 183 L HA 0.597 4.937 4.340 -0.000 0.000 0.280 183 L C -1.047 175.654 176.870 -0.283 0.000 1.004 183 L CA -0.276 54.433 54.840 -0.218 0.000 0.820 183 L CB 1.832 43.805 42.059 -0.144 0.000 1.247 183 L HN 0.365 nan 8.230 nan 0.000 0.416 184 V N 4.294 123.978 119.914 -0.384 0.000 2.347 184 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 184 V C 1.051 177.042 176.094 -0.172 0.000 1.021 184 V CA 0.245 62.337 62.300 -0.346 0.000 0.847 184 V CB 1.063 32.543 31.823 -0.571 0.000 0.990 184 V HN 0.950 nan 8.190 nan 0.000 0.444 185 T N 0.766 115.246 114.554 -0.123 0.000 3.051 185 T HA 0.200 4.550 4.350 -0.000 0.000 0.255 185 T C 0.391 175.075 174.700 -0.027 0.000 1.085 185 T CA 0.271 62.330 62.100 -0.069 0.000 1.109 185 T CB 0.390 69.201 68.868 -0.096 0.000 0.921 185 T HN 0.552 nan 8.240 nan 0.000 0.488 186 E N -0.521 119.672 120.200 -0.011 0.000 2.354 186 E HA 0.610 4.960 4.350 -0.000 0.000 0.283 186 E C -0.224 176.475 176.600 0.164 0.000 0.938 186 E CA -0.449 55.974 56.400 0.038 0.000 0.777 186 E CB 1.931 31.558 29.700 -0.122 0.000 1.222 186 E HN -0.001 nan 8.360 nan 0.000 0.423 187 S N 3.043 118.888 115.700 0.242 0.000 3.657 187 S HA 0.361 4.831 4.470 -0.000 0.000 0.183 187 S C -1.110 173.739 174.600 0.414 0.000 0.995 187 S CA -0.377 58.021 58.200 0.330 0.000 1.333 187 S CB -0.424 62.988 63.200 0.354 0.000 1.197 187 S HN 0.548 nan 8.310 nan 0.000 0.856 188 W N 3.309 124.728 121.300 0.198 0.000 2.266 188 W HA 0.538 5.198 4.660 -0.000 0.000 0.317 188 W C -0.979 175.656 176.519 0.193 0.000 1.310 188 W CA -0.178 57.281 57.345 0.190 0.000 1.207 188 W CB 0.509 30.053 29.460 0.140 0.000 1.199 188 W HN 0.408 nan 8.180 nan 0.000 0.544 189 D N 3.737 123.864 120.400 -0.454 0.000 2.375 189 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 189 D C 0.182 175.920 176.300 -0.937 0.000 1.061 189 D CA -0.292 53.431 54.000 -0.463 0.000 0.834 189 D CB 1.875 42.730 40.800 0.090 0.000 1.247 189 D HN 0.642 nan 8.370 nan 0.000 0.489 190 E N 1.815 121.450 120.200 -0.941 0.000 2.434 190 E HA 0.048 4.398 4.350 -0.000 0.000 0.207 190 E C -0.033 176.144 176.600 -0.705 0.000 0.929 190 E CA 0.014 55.869 56.400 -0.908 0.000 1.001 190 E CB 0.425 29.642 29.700 -0.805 0.000 1.016 190 E HN 0.371 nan 8.360 nan 0.000 0.502 191 D N 0.139 120.160 120.400 -0.631 0.000 2.342 191 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 191 D C -0.631 175.361 176.300 -0.513 0.000 1.101 191 D CA -0.047 53.618 54.000 -0.559 0.000 0.837 191 D CB 0.105 40.497 40.800 -0.681 0.000 0.938 191 D HN 0.187 nan 8.370 nan 0.000 0.508 192 Y N 0.004 120.009 120.300 -0.492 0.000 3.057 192 Y HA -0.260 4.290 4.550 -0.000 0.000 0.192 192 Y C 0.733 176.586 175.900 -0.078 0.000 1.448 192 Y CA 0.269 58.204 58.100 -0.275 0.000 1.065 192 Y CB -2.893 35.406 38.460 -0.267 0.000 1.369 192 Y HN 0.365 nan 8.280 nan 0.000 0.460 193 H N -1.266 117.851 119.070 0.079 0.000 2.529 193 H HA 0.194 4.750 4.556 -0.000 0.000 0.277 193 H C 0.578 175.585 175.328 -0.535 0.000 1.004 193 H CA 0.155 56.051 56.048 -0.254 0.000 1.167 193 H CB 0.376 29.880 29.762 -0.430 0.000 1.445 193 H HN 0.487 nan 8.280 nan 0.000 0.554 194 H N -0.151 119.112 119.070 0.323 0.000 2.674 194 H HA 0.236 4.792 4.556 -0.000 0.000 0.235 194 H C 1.004 176.444 175.328 0.187 0.000 1.330 194 H CA 0.349 56.496 56.048 0.166 0.000 1.052 194 H CB 0.341 30.108 29.762 0.008 0.000 1.954 194 H HN 0.573 nan 8.280 nan 0.000 0.566 195 G N 1.298 110.271 108.800 0.289 0.000 2.645 195 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 195 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 195 G C 0.760 175.871 174.900 0.352 0.000 1.322 195 G CA 0.205 45.451 45.100 0.244 0.000 0.898 195 G HN 0.432 nan 8.290 nan 0.000 0.573 196 Q N 0.159 120.112 119.800 0.255 0.000 2.187 196 Q HA 0.121 4.461 4.340 -0.000 0.000 0.199 196 Q C 0.798 177.024 176.000 0.376 0.000 0.957 196 Q CA 1.339 57.305 55.803 0.273 0.000 0.857 196 Q CB 0.251 29.070 28.738 0.135 0.000 0.929 196 Q HN 0.658 nan 8.270 nan 0.000 0.453 197 E N 0.354 120.711 120.200 0.262 0.000 2.210 197 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 197 E C -1.305 175.322 176.600 0.044 0.000 0.883 197 E CA -0.425 56.084 56.400 0.182 0.000 0.761 197 E CB 2.189 31.933 29.700 0.074 0.000 1.156 197 E HN -0.126 nan 8.360 nan 0.000 0.412 198 S N 2.814 118.430 115.700 -0.140 0.000 2.548 198 S HA 0.197 4.667 4.470 -0.000 0.000 0.278 198 S C 0.285 174.764 174.600 -0.202 0.000 1.150 198 S CA -0.624 57.397 58.200 -0.299 0.000 0.907 198 S CB 0.831 63.611 63.200 -0.701 0.000 1.108 198 S HN 0.598 nan 8.310 nan 0.000 0.459 199 L N 3.600 124.815 121.223 -0.015 0.000 2.201 199 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 199 L C 2.151 179.025 176.870 0.006 0.000 1.105 199 L CA 0.853 55.721 54.840 0.047 0.000 0.775 199 L CB -0.569 41.558 42.059 0.113 0.000 0.913 199 L HN 0.808 nan 8.230 nan 0.000 0.440 200 H N -0.434 118.578 119.070 -0.096 0.000 2.394 200 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 200 H C 1.967 177.358 175.328 0.105 0.000 1.113 200 H CA 1.688 57.687 56.048 -0.082 0.000 1.277 200 H CB -0.236 29.327 29.762 -0.332 0.000 1.370 200 H HN 0.336 nan 8.280 nan 0.000 0.506 201 Y N 1.059 121.458 120.300 0.165 0.000 2.651 201 Y HA -0.089 4.461 4.550 -0.000 0.000 0.296 201 Y C 1.538 177.630 175.900 0.320 0.000 1.150 201 Y CA 0.846 58.996 58.100 0.084 0.000 1.348 201 Y CB -0.252 38.218 38.460 0.016 0.000 0.983 201 Y HN 0.512 nan 8.280 nan 0.000 0.555 202 E N -1.875 118.600 120.200 0.459 0.000 2.968 202 E HA 0.353 4.703 4.350 -0.000 0.000 0.202 202 E C 1.080 177.861 176.600 0.301 0.000 0.979 202 E CA 0.169 56.800 56.400 0.384 0.000 1.192 202 E CB 0.064 29.903 29.700 0.232 0.000 1.059 202 E HN 0.159 nan 8.360 nan 0.000 0.470 203 G N 2.185 111.248 108.800 0.439 0.000 2.225 203 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 203 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 203 G C 0.759 175.748 174.900 0.149 0.000 1.024 203 G CA 0.527 45.795 45.100 0.281 0.000 0.784 203 G HN 0.342 nan 8.290 nan 0.000 0.507 204 R N -0.655 119.914 120.500 0.116 0.000 2.472 204 R HA 0.533 4.872 4.340 -0.000 0.000 0.279 204 R C 0.752 177.039 176.300 -0.022 0.000 0.953 204 R CA 0.769 56.907 56.100 0.062 0.000 1.088 204 R CB 0.841 31.188 30.300 0.079 0.000 1.197 204 R HN 0.693 nan 8.270 nan 0.000 0.536 205 A N 0.770 123.504 122.820 -0.144 0.000 2.515 205 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 205 A C -0.687 176.647 177.584 -0.417 0.000 1.059 205 A CA -0.633 51.116 52.037 -0.481 0.000 0.698 205 A CB 1.789 20.294 19.000 -0.825 0.000 1.289 205 A HN -0.014 nan 8.150 nan 0.000 0.404 206 V N -1.024 118.601 119.914 -0.481 0.000 3.007 206 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 206 V C -0.213 175.725 176.094 -0.260 0.000 1.120 206 V CA -0.218 61.957 62.300 -0.208 0.000 0.980 206 V CB 1.446 33.163 31.823 -0.177 0.000 1.033 206 V HN 1.375 nan 8.190 nan 0.000 0.429 207 T N 1.873 116.387 114.554 -0.066 0.000 2.794 207 T HA 0.843 5.193 4.350 -0.000 0.000 0.280 207 T C -0.351 174.219 174.700 -0.217 0.000 0.987 207 T CA -0.466 61.531 62.100 -0.171 0.000 0.993 207 T CB 1.259 69.917 68.868 -0.349 0.000 0.939 207 T HN 1.407 nan 8.240 nan 0.000 0.449 208 I N -0.439 119.982 120.570 -0.248 0.000 2.934 208 I HA 0.981 5.151 4.170 -0.000 0.000 0.306 208 I C -0.678 175.208 176.117 -0.386 0.000 1.110 208 I CA -1.644 59.480 61.300 -0.295 0.000 1.019 208 I CB 1.931 39.736 38.000 -0.325 0.000 1.227 208 I HN 0.954 nan 8.210 nan 0.000 0.434 209 A N 1.923 124.505 122.820 -0.398 0.000 2.567 209 A HA 0.817 5.137 4.320 -0.000 0.000 0.289 209 A C -0.363 177.026 177.584 -0.324 0.000 1.177 209 A CA -0.301 51.375 52.037 -0.602 0.000 0.694 209 A CB 1.266 20.038 19.000 -0.379 0.000 1.292 209 A HN 0.914 nan 8.150 nan 0.000 0.425 210 T N -1.079 113.367 114.554 -0.179 0.000 2.882 210 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 210 T C 1.279 175.942 174.700 -0.061 0.000 1.014 210 T CA 0.310 62.349 62.100 -0.102 0.000 1.049 210 T CB 1.069 69.835 68.868 -0.170 0.000 1.001 210 T HN 1.596 nan 8.240 nan 0.000 0.525 211 S N 0.271 115.932 115.700 -0.065 0.000 2.447 211 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 211 S C 1.303 175.885 174.600 -0.030 0.000 1.006 211 S CA 0.865 59.039 58.200 -0.043 0.000 0.957 211 S CB -0.641 62.539 63.200 -0.033 0.000 0.773 211 S HN 0.906 nan 8.310 nan 0.000 0.507 212 D N 0.755 121.126 120.400 -0.048 0.000 2.340 212 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 212 D C 0.579 176.857 176.300 -0.036 0.000 1.039 212 D CA -0.090 53.880 54.000 -0.050 0.000 0.866 212 D CB -0.510 40.241 40.800 -0.082 0.000 0.913 212 D HN 0.150 nan 8.370 nan 0.000 0.523 213 R N 0.181 120.688 120.500 0.012 0.000 3.758 213 R HA -0.185 4.155 4.340 -0.000 0.000 0.299 213 R C -0.557 175.717 176.300 -0.043 0.000 1.182 213 R CA 0.961 57.104 56.100 0.073 0.000 0.809 213 R CB -2.987 27.339 30.300 0.044 0.000 1.249 213 R HN 0.398 nan 8.270 nan 0.000 0.497 214 D N 1.268 121.590 120.400 -0.131 0.000 2.435 214 D HA 0.091 4.731 4.640 -0.000 0.000 0.230 214 D C 1.216 177.170 176.300 -0.576 0.000 1.215 214 D CA 0.009 53.847 54.000 -0.270 0.000 0.947 214 D CB 0.466 41.112 40.800 -0.257 0.000 1.048 214 D HN 0.221 nan 8.370 nan 0.000 0.512 215 Q N 1.407 120.787 119.800 -0.700 0.000 2.248 215 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 215 Q C 1.783 177.345 176.000 -0.731 0.000 0.984 215 Q CA 1.474 56.608 55.803 -1.115 0.000 0.875 215 Q CB 0.011 28.447 28.738 -0.504 0.000 0.910 215 Q HN 0.590 nan 8.270 nan 0.000 0.433 216 S N 0.209 115.671 115.700 -0.396 0.000 2.474 216 S HA -0.074 4.396 4.470 -0.000 0.000 0.235 216 S C 1.510 176.035 174.600 -0.125 0.000 0.997 216 S CA 0.643 58.731 58.200 -0.187 0.000 0.949 216 S CB 0.048 63.181 63.200 -0.111 0.000 0.766 216 S HN 0.248 nan 8.310 nan 0.000 0.517 217 K N -0.483 119.777 120.400 -0.234 0.000 2.418 217 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 217 K C 1.015 177.692 176.600 0.127 0.000 1.035 217 K CA 0.394 56.624 56.287 -0.095 0.000 1.003 217 K CB -0.127 32.060 32.500 -0.522 0.000 0.793 217 K HN 0.400 nan 8.250 nan 0.000 0.494 218 Y N 0.597 120.829 120.300 -0.113 0.000 2.373 218 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 218 Y C 2.437 178.118 175.900 -0.364 0.000 1.129 218 Y CA 0.396 58.339 58.100 -0.262 0.000 1.226 218 Y CB -1.224 37.012 38.460 -0.374 0.000 1.000 218 Y HN 0.092 nan 8.280 nan 0.000 0.549 219 G N 0.108 108.926 108.800 0.030 0.000 2.491 219 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 219 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 219 G C 1.765 176.738 174.900 0.122 0.000 1.180 219 G CA 1.466 46.662 45.100 0.160 0.000 0.774 219 G HN 0.303 nan 8.290 nan 0.000 0.562 220 M N -0.076 119.646 119.600 0.202 0.000 2.156 220 M HA 0.177 4.657 4.480 -0.000 0.000 0.264 220 M C 2.232 178.658 176.300 0.210 0.000 1.067 220 M CA 0.927 56.363 55.300 0.225 0.000 1.131 220 M CB -0.640 32.165 32.600 0.342 0.000 1.368 220 M HN 0.168 nan 8.290 nan 0.000 0.416 221 L N 0.534 121.927 121.223 0.284 0.000 2.051 221 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 221 L C 2.278 179.145 176.870 -0.006 0.000 1.076 221 L CA 2.443 57.377 54.840 0.156 0.000 0.758 221 L CB -1.328 40.753 42.059 0.036 0.000 0.890 221 L HN 0.367 nan 8.230 nan 0.000 0.433 222 A N -0.665 122.107 122.820 -0.080 0.000 1.902 222 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 222 A C 2.417 179.975 177.584 -0.044 0.000 1.181 222 A CA 1.770 53.732 52.037 -0.124 0.000 0.623 222 A CB -0.621 18.274 19.000 -0.176 0.000 0.818 222 A HN 0.482 nan 8.150 nan 0.000 0.443 223 R N 0.271 120.776 120.500 0.010 0.000 2.073 223 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 223 R C 1.867 178.180 176.300 0.022 0.000 1.134 223 R CA 1.810 57.925 56.100 0.026 0.000 0.952 223 R CB -1.063 29.264 30.300 0.045 0.000 0.850 223 R HN 0.507 nan 8.270 nan 0.000 0.433 224 L N -0.037 121.202 121.223 0.027 0.000 2.042 224 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 224 L C 2.528 179.434 176.870 0.059 0.000 1.076 224 L CA 1.543 56.402 54.840 0.031 0.000 0.749 224 L CB -0.737 41.346 42.059 0.040 0.000 0.893 224 L HN 0.343 nan 8.230 nan 0.000 0.432 225 A N -0.392 122.456 122.820 0.046 0.000 1.933 225 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 225 A C 2.357 180.043 177.584 0.170 0.000 1.175 225 A CA 1.724 53.824 52.037 0.105 0.000 0.628 225 A CB -0.785 18.143 19.000 -0.119 0.000 0.814 225 A HN 0.195 nan 8.150 nan 0.000 0.444 226 V N 0.462 120.418 119.914 0.070 0.000 2.295 226 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 226 V C 2.552 178.686 176.094 0.068 0.000 1.049 226 V CA 2.173 64.514 62.300 0.068 0.000 1.024 226 V CB -0.711 31.129 31.823 0.028 0.000 0.648 226 V HN 0.541 nan 8.190 nan 0.000 0.447 227 E N 0.443 120.673 120.200 0.050 0.000 2.110 227 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 227 E C 2.325 178.947 176.600 0.035 0.000 0.988 227 E CA 1.411 57.830 56.400 0.032 0.000 0.804 227 E CB -0.599 29.110 29.700 0.015 0.000 0.745 227 E HN 0.583 nan 8.360 nan 0.000 0.458 228 A N 0.269 123.128 122.820 0.064 0.000 2.019 228 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 228 A C 1.841 179.407 177.584 -0.030 0.000 1.164 228 A CA 1.898 53.960 52.037 0.042 0.000 0.644 228 A CB -0.348 18.720 19.000 0.114 0.000 0.805 228 A HN 0.363 nan 8.150 nan 0.000 0.449 229 G N -3.122 105.681 108.800 0.004 0.000 2.148 229 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.157 229 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.157 229 G C -0.052 174.801 174.900 -0.078 0.000 1.012 229 G CA -0.246 44.829 45.100 -0.042 0.000 0.677 229 G HN 0.254 nan 8.290 nan 0.000 0.506 230 F N 1.666 121.608 119.950 -0.014 0.000 2.563 230 F HA 0.233 4.760 4.527 -0.000 0.000 0.363 230 F C 1.681 177.493 175.800 0.020 0.000 1.123 230 F CA 0.672 58.663 58.000 -0.015 0.000 1.307 230 F CB 0.621 39.592 39.000 -0.049 0.000 1.115 230 F HN 0.063 nan 8.300 nan 0.000 0.592 231 D N 1.293 121.838 120.400 0.241 0.000 2.194 231 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 231 D C -0.210 176.270 176.300 0.300 0.000 0.964 231 D CA 1.266 55.386 54.000 0.200 0.000 0.846 231 D CB 0.180 41.069 40.800 0.148 0.000 0.962 231 D HN 0.466 nan 8.370 nan 0.000 0.490 232 W N 0.904 122.252 121.300 0.079 0.000 3.097 232 W HA 0.358 5.018 4.660 -0.000 0.000 0.335 232 W C -1.714 174.823 176.519 0.031 0.000 1.114 232 W CA -0.608 56.767 57.345 0.049 0.000 1.231 232 W CB 1.227 30.705 29.460 0.031 0.000 1.388 232 W HN -0.460 nan 8.180 nan 0.000 0.485 233 V N 4.720 124.357 119.914 -0.462 0.000 2.531 233 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 233 V C -0.615 175.057 176.094 -0.704 0.000 1.034 233 V CA -0.879 61.144 62.300 -0.463 0.000 0.865 233 V CB 1.507 33.183 31.823 -0.245 0.000 0.995 233 V HN 0.443 nan 8.190 nan 0.000 0.424 234 S N 3.118 118.493 115.700 -0.541 0.000 2.594 234 S HA 0.492 4.962 4.470 -0.000 0.000 0.296 234 S C -1.106 173.444 174.600 -0.085 0.000 1.124 234 S CA -0.405 57.529 58.200 -0.444 0.000 1.011 234 S CB 0.870 63.700 63.200 -0.616 0.000 1.016 234 S HN 0.656 nan 8.310 nan 0.000 0.485 235 Y N 6.801 127.008 120.300 -0.155 0.000 2.735 235 Y HA 0.253 4.803 4.550 -0.000 0.000 0.354 235 Y C 1.303 177.165 175.900 -0.064 0.000 1.288 235 Y CA -0.890 57.165 58.100 -0.075 0.000 1.836 235 Y CB -0.627 37.801 38.460 -0.053 0.000 1.920 235 Y HN 0.572 nan 8.280 nan 0.000 0.438 236 V N -0.187 119.831 119.914 0.174 0.000 2.809 236 V HA 0.077 4.197 4.120 -0.000 0.000 0.256 236 V C 0.798 176.898 176.094 0.010 0.000 1.080 236 V CA 1.146 63.486 62.300 0.066 0.000 1.102 236 V CB -0.340 31.525 31.823 0.071 0.000 0.705 236 V HN 0.488 nan 8.190 nan 0.000 0.475 237 S N -1.487 114.230 115.700 0.028 0.000 2.570 237 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 237 S C 0.519 175.201 174.600 0.137 0.000 1.149 237 S CA -0.791 57.376 58.200 -0.055 0.000 0.837 237 S CB 1.827 64.815 63.200 -0.355 0.000 1.124 237 S HN 0.200 nan 8.310 nan 0.000 0.465 238 R N 1.580 122.141 120.500 0.100 0.000 2.152 238 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 238 R C 1.669 178.103 176.300 0.223 0.000 1.117 238 R CA 1.120 57.328 56.100 0.180 0.000 0.981 238 R CB -0.375 29.954 30.300 0.049 0.000 0.870 238 R HN 0.565 nan 8.270 nan 0.000 0.451 239 R N 0.448 121.015 120.500 0.111 0.000 2.200 239 R HA 0.035 4.375 4.340 -0.000 0.000 0.208 239 R C 0.767 177.221 176.300 0.257 0.000 1.033 239 R CA 0.591 56.799 56.100 0.179 0.000 1.000 239 R CB -0.042 30.317 30.300 0.098 0.000 0.906 239 R HN 0.512 nan 8.270 nan 0.000 0.462 240 H N -2.121 117.031 119.070 0.137 0.000 3.024 240 H HA 0.272 4.828 4.556 -0.000 0.000 0.324 240 H C -1.164 174.094 175.328 -0.117 0.000 1.347 240 H CA -0.924 55.054 56.048 -0.117 0.000 1.182 240 H CB 0.804 30.517 29.762 -0.081 0.000 1.889 240 H HN -0.275 nan 8.280 nan 0.000 0.528 241 I N 2.174 122.687 120.570 -0.094 0.000 2.385 241 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 241 I C -0.277 175.860 176.117 0.034 0.000 0.988 241 I CA -0.542 60.692 61.300 -0.110 0.000 1.265 241 I CB 0.707 38.511 38.000 -0.325 0.000 1.388 241 I HN 0.579 nan 8.210 nan 0.000 0.480 242 Y N 5.602 125.874 120.300 -0.047 0.000 2.330 242 Y HA 0.468 5.018 4.550 -0.000 0.000 0.336 242 Y C -0.544 175.223 175.900 -0.221 0.000 1.036 242 Y CA -0.317 57.736 58.100 -0.080 0.000 1.125 242 Y CB 1.178 39.663 38.460 0.042 0.000 1.194 242 Y HN 0.576 nan 8.280 nan 0.000 0.469 243 C N 4.719 123.511 119.300 -0.847 0.000 2.547 243 C HA 0.780 5.240 4.460 -0.000 0.000 0.313 243 C C -0.572 173.984 174.990 -0.722 0.000 1.191 243 C CA -0.858 57.690 59.018 -0.784 0.000 1.474 243 C CB 0.526 27.506 27.740 -1.266 0.000 2.081 243 C HN 0.908 nan 8.230 nan 0.000 0.476 244 S N 1.223 116.793 115.700 -0.218 0.000 2.632 244 S HA 0.932 5.402 4.470 -0.000 0.000 0.289 244 S C -0.699 174.040 174.600 0.232 0.000 1.115 244 S CA -0.591 57.603 58.200 -0.009 0.000 0.889 244 S CB 1.370 64.604 63.200 0.057 0.000 1.116 244 S HN 1.464 nan 8.310 nan 0.000 0.486 245 V N -1.368 118.648 119.914 0.171 0.000 3.074 245 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 245 V C -0.486 175.661 176.094 0.089 0.000 1.117 245 V CA -1.362 61.016 62.300 0.130 0.000 1.014 245 V CB 1.031 32.888 31.823 0.056 0.000 1.057 245 V HN 1.016 nan 8.190 nan 0.000 0.438 246 K N 1.650 122.089 120.400 0.064 0.000 2.276 246 K HA 0.355 4.675 4.320 -0.000 0.000 0.259 246 K C 0.610 177.232 176.600 0.037 0.000 1.001 246 K CA 0.297 56.615 56.287 0.051 0.000 0.927 246 K CB 0.524 33.047 32.500 0.037 0.000 0.969 246 K HN 1.027 nan 8.250 nan 0.000 0.490 247 S N 1.168 116.890 115.700 0.037 0.000 2.585 247 S HA 0.075 4.545 4.470 -0.000 0.000 0.273 247 S C -0.094 174.512 174.600 0.010 0.000 1.339 247 S CA -0.939 57.276 58.200 0.026 0.000 1.028 247 S CB 0.636 63.854 63.200 0.030 0.000 0.906 247 S HN 0.404 nan 8.310 nan 0.000 0.528 248 D N 0.000 120.400 120.400 -0.000 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 248 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683