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 3efw_1_B DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE XXXXXXXXXX XXXXXXXLDY LPPEMIEXXX XXEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.105 176.300 -0.325 0.000 0.893 126 R CA 0.000 55.921 56.100 -0.298 0.000 0.921 126 R CB 0.000 30.030 30.300 -0.450 0.000 0.687 127 Q N 0.677 120.217 119.800 -0.433 0.000 3.184 127 Q HA 0.245 4.585 4.340 -0.000 0.000 0.288 127 Q C -1.196 174.596 176.000 -0.346 0.000 1.412 127 Q CA -0.100 55.508 55.803 -0.325 0.000 0.991 127 Q CB -0.902 27.668 28.738 -0.280 0.000 1.688 127 Q HN 0.335 nan 8.270 nan 0.000 0.554 128 W N 0.364 121.524 121.300 -0.233 0.000 2.361 128 W HA 0.636 5.296 4.660 -0.000 0.000 0.309 128 W C 0.300 176.307 176.519 -0.854 0.000 1.122 128 W CA -0.564 56.524 57.345 -0.429 0.000 1.208 128 W CB 1.594 30.910 29.460 -0.240 0.000 1.246 128 W HN 0.663 nan 8.180 nan 0.000 0.490 129 A N 2.391 124.871 122.820 -0.567 0.000 2.532 129 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 129 A C -0.184 177.092 177.584 -0.514 0.000 1.143 129 A CA -0.680 50.931 52.037 -0.711 0.000 0.728 129 A CB 1.458 20.295 19.000 -0.270 0.000 1.317 129 A HN 0.636 nan 8.150 nan 0.000 0.414 130 L N 0.476 121.604 121.223 -0.158 0.000 2.141 130 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 130 L C 2.291 179.182 176.870 0.035 0.000 1.094 130 L CA 2.817 57.685 54.840 0.047 0.000 0.763 130 L CB -0.570 41.432 42.059 -0.095 0.000 0.908 130 L HN 0.920 nan 8.230 nan 0.000 0.437 131 E N -2.155 118.014 120.200 -0.053 0.000 2.409 131 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 131 E C 0.941 177.465 176.600 -0.127 0.000 1.024 131 E CA 0.994 57.355 56.400 -0.065 0.000 0.861 131 E CB -0.375 29.285 29.700 -0.066 0.000 0.788 131 E HN 0.464 nan 8.360 nan 0.000 0.521 132 D N -0.041 120.212 120.400 -0.245 0.000 2.363 132 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 132 D C -0.551 175.326 176.300 -0.705 0.000 0.994 132 D CA 0.592 54.306 54.000 -0.478 0.000 0.890 132 D CB 0.080 40.540 40.800 -0.567 0.000 0.906 132 D HN 0.149 nan 8.370 nan 0.000 0.530 133 F N 0.547 120.469 119.950 -0.046 0.000 2.540 133 F HA 0.322 4.849 4.527 -0.000 0.000 0.317 133 F C 0.443 176.214 175.800 -0.049 0.000 1.104 133 F CA -1.082 56.887 58.000 -0.052 0.000 0.913 133 F CB 1.544 40.499 39.000 -0.075 0.000 1.170 133 F HN -0.406 nan 8.300 nan 0.000 0.450 134 E N 3.217 123.502 120.200 0.141 0.000 2.200 134 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 134 E C -0.727 175.902 176.600 0.049 0.000 1.015 134 E CA -0.418 56.020 56.400 0.062 0.000 0.819 134 E CB 1.544 31.262 29.700 0.030 0.000 1.081 134 E HN 0.431 nan 8.360 nan 0.000 0.397 135 I N 2.265 122.838 120.570 0.006 0.000 2.440 135 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 135 I C 0.941 177.040 176.117 -0.029 0.000 0.995 135 I CA -0.205 61.075 61.300 -0.034 0.000 1.306 135 I CB 1.379 39.307 38.000 -0.119 0.000 1.407 135 I HN 0.573 nan 8.210 nan 0.000 0.501 136 G N 4.613 113.407 108.800 -0.010 0.000 3.175 136 G HA2 0.462 4.422 3.960 -0.000 0.000 0.153 136 G HA3 0.462 4.422 3.960 -0.000 0.000 0.153 136 G C -0.500 174.438 174.900 0.064 0.000 1.216 136 G CA -0.786 44.316 45.100 0.002 0.000 0.943 136 G HN 0.689 nan 8.290 nan 0.000 0.611 137 R N 0.058 120.590 120.500 0.054 0.000 2.531 137 R HA 0.435 4.775 4.340 -0.000 0.000 0.273 137 R C -2.714 173.671 176.300 0.141 0.000 1.070 137 R CA -1.041 55.114 56.100 0.093 0.000 1.112 137 R CB 0.569 30.891 30.300 0.036 0.000 1.049 137 R HN 0.080 nan 8.270 nan 0.000 0.508 138 P HA 0.002 nan 4.420 nan 0.000 0.267 138 P C -0.118 177.136 177.300 -0.077 0.000 1.209 138 P CA 0.105 63.165 63.100 -0.066 0.000 0.763 138 P CB 0.567 32.224 31.700 -0.072 0.000 0.816 139 L N 1.927 123.077 121.223 -0.122 0.000 2.375 139 L HA 0.337 4.677 4.340 -0.000 0.000 0.215 139 L C 1.232 178.063 176.870 -0.066 0.000 1.108 139 L CA 0.655 55.467 54.840 -0.046 0.000 0.830 139 L CB -0.367 41.696 42.059 0.006 0.000 0.959 139 L HN 0.613 nan 8.230 nan 0.000 0.457 140 G N -0.476 108.243 108.800 -0.135 0.000 2.352 140 G HA2 0.136 4.096 3.960 -0.000 0.000 0.302 140 G HA3 0.136 4.096 3.960 -0.000 0.000 0.302 140 G C -1.769 173.037 174.900 -0.157 0.000 1.370 140 G CA -1.026 44.002 45.100 -0.120 0.000 0.918 140 G HN -0.156 nan 8.290 nan 0.000 0.610 141 K N -0.428 119.897 120.400 -0.126 0.000 2.118 141 K HA 0.760 5.080 4.320 -0.000 0.000 0.267 141 K C 0.705 177.229 176.600 -0.127 0.000 0.991 141 K CA 0.375 56.590 56.287 -0.121 0.000 0.916 141 K CB 1.714 34.157 32.500 -0.095 0.000 1.041 141 K HN 1.018 nan 8.250 nan 0.000 0.455 142 G N -0.667 108.060 108.800 -0.122 0.000 2.975 142 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 142 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 142 G C -1.261 173.547 174.900 -0.153 0.000 1.334 142 G CA -0.919 44.099 45.100 -0.136 0.000 0.843 142 G HN 0.533 nan 8.290 nan 0.000 0.548 143 K N -0.461 119.845 120.400 -0.157 0.000 2.245 143 K HA 0.494 4.814 4.320 -0.000 0.000 0.281 143 K C 0.141 176.725 176.600 -0.028 0.000 1.079 143 K CA 0.009 56.173 56.287 -0.206 0.000 1.000 143 K CB -1.653 30.788 32.500 -0.099 0.000 1.038 143 K HN 1.288 nan 8.250 nan 0.000 0.430 144 F N -0.563 119.382 119.950 -0.009 0.000 3.030 144 F HA -0.133 4.394 4.527 -0.000 0.000 0.309 144 F C 0.883 176.703 175.800 0.033 0.000 0.941 144 F CA 0.875 58.892 58.000 0.029 0.000 1.082 144 F CB -1.506 37.510 39.000 0.027 0.000 1.113 144 F HN 1.148 nan 8.300 nan 0.000 0.716 145 G N -0.012 108.863 108.800 0.125 0.000 2.352 145 G HA2 0.241 4.201 3.960 -0.000 0.000 0.305 145 G HA3 0.241 4.201 3.960 -0.000 0.000 0.305 145 G C -1.605 173.292 174.900 -0.005 0.000 1.537 145 G CA -1.169 43.982 45.100 0.084 0.000 0.959 145 G HN 0.102 nan 8.290 nan 0.000 0.668 146 N N -0.674 118.012 118.700 -0.022 0.000 2.498 146 N HA 0.528 5.268 4.740 -0.000 0.000 0.287 146 N C -0.313 175.011 175.510 -0.309 0.000 1.097 146 N CA -0.229 52.691 53.050 -0.217 0.000 0.973 146 N CB 2.237 40.524 38.487 -0.335 0.000 1.153 146 N HN 0.334 nan 8.380 nan 0.000 0.472 147 V N 3.103 122.791 119.914 -0.377 0.000 2.398 147 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 147 V C -0.835 175.026 176.094 -0.388 0.000 1.026 147 V CA -0.613 61.534 62.300 -0.254 0.000 0.868 147 V CB 0.236 31.988 31.823 -0.117 0.000 0.982 147 V HN 0.490 nan 8.190 nan 0.000 0.443 148 Y N 3.301 123.585 120.300 -0.027 0.000 2.446 148 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 148 Y C 0.067 175.918 175.900 -0.082 0.000 1.055 148 Y CA -1.057 57.019 58.100 -0.041 0.000 1.101 148 Y CB 1.685 40.127 38.460 -0.030 0.000 1.221 148 Y HN 0.500 nan 8.280 nan 0.000 0.460 149 L N 2.531 123.772 121.223 0.031 0.000 2.483 149 L HA 0.527 4.867 4.340 -0.000 0.000 0.276 149 L C -0.174 176.654 176.870 -0.070 0.000 1.213 149 L CA 0.417 55.179 54.840 -0.131 0.000 0.843 149 L CB 0.030 41.954 42.059 -0.225 0.000 1.107 149 L HN 0.788 nan 8.230 nan 0.000 0.487 150 A N 5.146 127.892 122.820 -0.123 0.000 2.604 150 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 150 A C -1.083 176.477 177.584 -0.040 0.000 1.067 150 A CA -0.777 51.222 52.037 -0.064 0.000 0.683 150 A CB 1.206 20.142 19.000 -0.107 0.000 1.281 150 A HN 0.679 nan 8.150 nan 0.000 0.407 151 R N 1.036 121.570 120.500 0.057 0.000 2.532 151 R HA 0.434 4.774 4.340 -0.000 0.000 0.297 151 R C -0.812 175.612 176.300 0.207 0.000 0.984 151 R CA -0.373 55.777 56.100 0.083 0.000 0.884 151 R CB 1.511 31.824 30.300 0.022 0.000 1.182 151 R HN 0.878 nan 8.270 nan 0.000 0.442 152 E N 3.341 123.685 120.200 0.240 0.000 2.324 152 E HA 0.008 4.358 4.350 -0.000 0.000 0.271 152 E C 0.113 176.739 176.600 0.043 0.000 1.028 152 E CA 0.051 56.534 56.400 0.138 0.000 0.890 152 E CB 0.940 30.771 29.700 0.219 0.000 1.004 152 E HN 0.526 nan 8.360 nan 0.000 0.431 153 K N 3.003 123.375 120.400 -0.047 0.000 2.057 153 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 153 K C 1.849 178.439 176.600 -0.017 0.000 1.050 153 K CA 1.154 57.422 56.287 -0.031 0.000 0.935 153 K CB 0.030 32.492 32.500 -0.064 0.000 0.715 153 K HN 0.372 nan 8.250 nan 0.000 0.439 154 Q N 0.538 120.322 119.800 -0.027 0.000 2.378 154 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 154 Q C 1.524 177.528 176.000 0.007 0.000 0.954 154 Q CA 1.338 57.129 55.803 -0.021 0.000 0.901 154 Q CB 0.348 29.060 28.738 -0.045 0.000 0.981 154 Q HN 0.315 nan 8.270 nan 0.000 0.483 155 S N -2.045 113.681 115.700 0.043 0.000 2.593 155 S HA 0.239 4.709 4.470 -0.000 0.000 0.235 155 S C 0.412 175.075 174.600 0.104 0.000 1.059 155 S CA -0.075 58.166 58.200 0.069 0.000 0.953 155 S CB 0.275 63.529 63.200 0.089 0.000 0.897 155 S HN 0.294 nan 8.310 nan 0.000 0.507 156 K N 0.195 120.656 120.400 0.103 0.000 3.209 156 K HA -0.174 4.146 4.320 -0.000 0.000 0.289 156 K C -0.691 175.999 176.600 0.151 0.000 1.191 156 K CA 0.594 56.940 56.287 0.098 0.000 0.851 156 K CB -2.070 30.469 32.500 0.065 0.000 1.242 156 K HN 0.542 nan 8.250 nan 0.000 0.480 157 F N 1.724 121.689 119.950 0.026 0.000 2.467 157 F HA 0.293 4.820 4.527 -0.000 0.000 0.362 157 F C 0.630 176.446 175.800 0.027 0.000 1.090 157 F CA -0.923 57.090 58.000 0.021 0.000 1.202 157 F CB 0.449 39.449 39.000 -0.000 0.000 1.113 157 F HN 0.109 nan 8.300 nan 0.000 0.541 158 I N 8.486 128.748 120.570 -0.514 0.000 2.371 158 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 158 I C -1.239 174.575 176.117 -0.505 0.000 1.028 158 I CA -0.395 60.670 61.300 -0.392 0.000 1.345 158 I CB 0.257 38.097 38.000 -0.267 0.000 1.407 158 I HN 0.700 nan 8.210 nan 0.000 0.501 159 L N 6.621 127.686 121.223 -0.263 0.000 2.363 159 L HA 1.021 5.361 4.340 -0.000 0.000 0.239 159 L C -0.856 175.973 176.870 -0.069 0.000 1.172 159 L CA -0.744 54.035 54.840 -0.102 0.000 1.126 159 L CB 0.482 42.527 42.059 -0.024 0.000 1.616 159 L HN 0.501 nan 8.230 nan 0.000 0.457 160 A N 0.164 122.998 122.820 0.023 0.000 2.414 160 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 160 A C -1.816 175.747 177.584 -0.036 0.000 1.054 160 A CA -0.383 51.660 52.037 0.010 0.000 0.724 160 A CB 1.661 20.730 19.000 0.116 0.000 1.267 160 A HN 0.770 nan 8.150 nan 0.000 0.418 161 L N 1.248 122.450 121.223 -0.036 0.000 2.376 161 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 161 L C -0.371 176.530 176.870 0.052 0.000 0.987 161 L CA -0.287 54.518 54.840 -0.057 0.000 0.828 161 L CB 1.562 43.536 42.059 -0.142 0.000 1.249 161 L HN 0.716 nan 8.230 nan 0.000 0.409 162 K N 4.031 124.443 120.400 0.020 0.000 2.185 162 K HA 0.707 5.026 4.320 -0.000 0.000 0.269 162 K C -1.531 175.049 176.600 -0.034 0.000 0.987 162 K CA -0.650 55.643 56.287 0.010 0.000 0.865 162 K CB 1.396 33.892 32.500 -0.005 0.000 1.090 162 K HN 0.509 nan 8.250 nan 0.000 0.450 163 V N 6.174 126.053 119.914 -0.057 0.000 2.357 163 V HA 0.367 4.487 4.120 -0.000 0.000 0.284 163 V C -0.678 175.133 176.094 -0.472 0.000 1.018 163 V CA -0.897 61.216 62.300 -0.312 0.000 0.841 163 V CB 0.888 32.598 31.823 -0.188 0.000 0.991 163 V HN 0.629 nan 8.190 nan 0.000 0.437 164 L N 4.814 125.687 121.223 -0.583 0.000 2.333 164 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 164 L C -0.718 175.755 176.870 -0.661 0.000 1.010 164 L CA -0.229 54.343 54.840 -0.447 0.000 0.818 164 L CB 1.548 43.497 42.059 -0.184 0.000 1.306 164 L HN 0.396 nan 8.230 nan 0.000 0.430 165 F N 0.083 119.998 119.950 -0.058 0.000 2.426 165 F HA 0.497 5.024 4.527 -0.000 0.000 0.348 165 F C 1.224 176.987 175.800 -0.063 0.000 1.124 165 F CA -0.742 57.225 58.000 -0.056 0.000 1.008 165 F CB 1.265 40.257 39.000 -0.013 0.000 1.139 165 F HN 0.586 nan 8.300 nan 0.000 0.452 166 K N 1.974 122.417 120.400 0.071 0.000 2.209 166 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 166 K C 1.957 178.570 176.600 0.022 0.000 1.048 166 K CA 1.496 57.792 56.287 0.014 0.000 0.940 166 K CB -1.021 31.489 32.500 0.016 0.000 0.729 166 K HN 0.793 nan 8.250 nan 0.000 0.451 167 A N 0.853 123.714 122.820 0.068 0.000 1.930 167 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 167 A C 2.351 179.948 177.584 0.022 0.000 1.175 167 A CA 1.625 53.686 52.037 0.041 0.000 0.627 167 A CB -0.221 18.807 19.000 0.047 0.000 0.815 167 A HN 0.683 nan 8.150 nan 0.000 0.443 168 Q N -0.633 119.200 119.800 0.056 0.000 2.172 168 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 168 Q C 1.990 177.914 176.000 -0.127 0.000 0.964 168 Q CA 1.020 56.850 55.803 0.045 0.000 0.855 168 Q CB -0.204 28.644 28.738 0.183 0.000 0.918 168 Q HN 0.663 nan 8.270 nan 0.000 0.444 169 L N 0.357 121.470 121.223 -0.183 0.000 2.072 169 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 169 L C 2.752 179.486 176.870 -0.227 0.000 1.079 169 L CA 1.512 56.143 54.840 -0.349 0.000 0.752 169 L CB -0.560 41.351 42.059 -0.247 0.000 0.906 169 L HN 0.302 nan 8.230 nan 0.000 0.436 170 E N 0.807 120.938 120.200 -0.116 0.000 2.208 170 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 170 E C 2.327 178.893 176.600 -0.056 0.000 0.988 170 E CA 1.447 57.805 56.400 -0.070 0.000 0.828 170 E CB -0.701 28.978 29.700 -0.035 0.000 0.763 170 E HN 0.550 nan 8.360 nan 0.000 0.478 171 K N 0.213 120.581 120.400 -0.052 0.000 2.097 171 K HA 0.444 4.764 4.320 -0.000 0.000 0.205 171 K C 2.511 179.099 176.600 -0.020 0.000 1.050 171 K CA 1.502 57.776 56.287 -0.022 0.000 0.938 171 K CB -0.653 31.849 32.500 0.003 0.000 0.718 171 K HN 0.769 nan 8.250 nan 0.000 0.442 172 A N -0.740 122.044 122.820 -0.059 0.000 2.178 172 A HA 0.463 4.783 4.320 -0.000 0.000 0.211 172 A C 1.825 179.376 177.584 -0.055 0.000 1.157 172 A CA 1.037 53.054 52.037 -0.034 0.000 0.780 172 A CB -0.456 18.527 19.000 -0.027 0.000 0.828 172 A HN 1.631 nan 8.150 nan 0.000 0.476 173 G N -0.494 108.255 108.800 -0.084 0.000 2.326 173 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.286 173 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.286 173 G C 0.463 175.334 174.900 -0.049 0.000 1.096 173 G CA 0.603 45.671 45.100 -0.053 0.000 1.003 173 G HN 1.551 nan 8.290 nan 0.000 0.503 174 V N -3.241 116.606 119.914 -0.112 0.000 3.253 174 V HA 0.465 4.585 4.120 -0.000 0.000 0.320 174 V C 1.478 177.513 176.094 -0.099 0.000 1.442 174 V CA 1.126 63.370 62.300 -0.094 0.000 1.097 174 V CB 0.617 32.351 31.823 -0.149 0.000 1.008 174 V HN 0.406 nan 8.190 nan 0.000 0.463 175 E N 0.945 121.094 120.200 -0.085 0.000 2.204 175 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 175 E C 2.037 178.606 176.600 -0.051 0.000 0.989 175 E CA 1.325 57.676 56.400 -0.080 0.000 0.824 175 E CB -0.139 29.521 29.700 -0.065 0.000 0.756 175 E HN 0.886 nan 8.360 nan 0.000 0.477 176 H N 0.652 119.675 119.070 -0.078 0.000 2.326 176 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 176 H C 1.847 177.131 175.328 -0.072 0.000 1.081 176 H CA 1.667 57.674 56.048 -0.068 0.000 1.334 176 H CB 0.112 29.843 29.762 -0.052 0.000 1.385 176 H HN 0.224 nan 8.280 nan 0.000 0.504 177 Q N 0.171 119.740 119.800 -0.385 0.000 2.030 177 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 177 Q C 2.671 178.495 176.000 -0.293 0.000 0.986 177 Q CA 1.548 57.117 55.803 -0.391 0.000 0.843 177 Q CB -0.072 28.609 28.738 -0.094 0.000 0.904 177 Q HN 0.318 nan 8.270 nan 0.000 0.420 178 L N 1.024 122.132 121.223 -0.191 0.000 2.042 178 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 178 L C 2.698 179.398 176.870 -0.283 0.000 1.076 178 L CA 2.530 57.267 54.840 -0.172 0.000 0.749 178 L CB -0.725 41.268 42.059 -0.110 0.000 0.893 178 L HN 0.128 nan 8.230 nan 0.000 0.432 179 R N -0.210 120.124 120.500 -0.276 0.000 2.105 179 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 179 R C 2.346 178.457 176.300 -0.315 0.000 1.135 179 R CA 2.309 58.233 56.100 -0.293 0.000 0.967 179 R CB -1.958 28.224 30.300 -0.198 0.000 0.861 179 R HN 0.591 nan 8.270 nan 0.000 0.442 180 R N 1.004 121.305 120.500 -0.332 0.000 2.093 180 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 180 R C 2.223 178.360 176.300 -0.273 0.000 1.101 180 R CA 1.546 57.475 56.100 -0.284 0.000 0.979 180 R CB -0.761 29.346 30.300 -0.323 0.000 0.877 180 R HN 0.781 nan 8.270 nan 0.000 0.441 181 E N 0.270 120.291 120.200 -0.297 0.000 2.208 181 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 181 E C 1.975 178.260 176.600 -0.525 0.000 0.988 181 E CA 1.013 57.230 56.400 -0.304 0.000 0.828 181 E CB 0.119 29.718 29.700 -0.169 0.000 0.763 181 E HN 0.326 nan 8.360 nan 0.000 0.478 182 V N 1.136 120.689 119.914 -0.602 0.000 2.453 182 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 182 V C 2.207 177.972 176.094 -0.548 0.000 1.048 182 V CA 1.641 63.516 62.300 -0.708 0.000 1.049 182 V CB -0.171 31.196 31.823 -0.760 0.000 0.672 182 V HN 0.156 nan 8.190 nan 0.000 0.457 183 E N 0.249 120.182 120.200 -0.446 0.000 2.208 183 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 183 E C 1.963 178.386 176.600 -0.294 0.000 0.988 183 E CA 1.052 57.252 56.400 -0.332 0.000 0.828 183 E CB -0.112 29.471 29.700 -0.195 0.000 0.763 183 E HN 0.395 nan 8.360 nan 0.000 0.478 184 I N 0.335 120.766 120.570 -0.231 0.000 2.233 184 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 184 I C 2.241 178.280 176.117 -0.130 0.000 1.093 184 I CA 1.092 62.314 61.300 -0.129 0.000 1.380 184 I CB -1.060 36.873 38.000 -0.111 0.000 1.067 184 I HN 0.241 nan 8.210 nan 0.000 0.413 185 Q N 1.098 120.770 119.800 -0.212 0.000 2.224 185 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 185 Q C 2.316 178.245 176.000 -0.117 0.000 0.970 185 Q CA 1.766 57.486 55.803 -0.139 0.000 0.865 185 Q CB -0.066 28.512 28.738 -0.266 0.000 0.922 185 Q HN 0.585 nan 8.270 nan 0.000 0.445 186 S N -0.967 114.593 115.700 -0.232 0.000 2.419 186 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 186 S C 1.265 175.803 174.600 -0.102 0.000 1.016 186 S CA 1.153 59.239 58.200 -0.190 0.000 0.974 186 S CB -0.419 62.616 63.200 -0.275 0.000 0.786 186 S HN 0.487 nan 8.310 nan 0.000 0.492 187 H N 0.859 119.964 119.070 0.059 0.000 2.553 187 H HA 0.419 4.975 4.556 -0.000 0.000 0.265 187 H C 0.171 175.576 175.328 0.129 0.000 0.964 187 H CA -0.233 55.865 56.048 0.082 0.000 1.156 187 H CB -0.150 29.646 29.762 0.058 0.000 1.411 187 H HN 0.388 nan 8.280 nan 0.000 0.558 188 L N 2.558 123.918 121.223 0.228 0.000 2.315 188 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 188 L C 0.349 177.370 176.870 0.251 0.000 1.089 188 L CA -0.078 54.957 54.840 0.325 0.000 0.833 188 L CB 0.618 42.858 42.059 0.302 0.000 1.170 188 L HN -0.164 nan 8.230 nan 0.000 0.442 189 R N 3.080 123.746 120.500 0.277 0.000 2.335 189 R HA 0.391 4.731 4.340 -0.000 0.000 0.302 189 R C -1.154 175.005 176.300 -0.234 0.000 1.147 189 R CA -0.689 55.444 56.100 0.056 0.000 1.111 189 R CB 1.120 31.478 30.300 0.097 0.000 1.122 189 R HN 0.562 nan 8.270 nan 0.000 0.557 190 H N 1.957 120.825 119.070 -0.337 0.000 2.894 190 H HA 0.292 4.847 4.556 -0.000 0.000 0.367 190 H C -1.742 173.477 175.328 -0.182 0.000 1.144 190 H CA -1.437 54.358 56.048 -0.421 0.000 1.180 190 H CB 2.445 31.846 29.762 -0.602 0.000 1.758 190 H HN 0.136 nan 8.280 nan 0.000 0.541 191 P HA -0.080 nan 4.420 nan 0.000 0.228 191 P C -0.131 177.147 177.300 -0.037 0.000 1.151 191 P CA 0.939 63.920 63.100 -0.198 0.000 0.770 191 P CB 0.490 32.038 31.700 -0.253 0.000 0.786 192 N N -0.358 118.430 118.700 0.147 0.000 2.234 192 N HA 0.225 4.965 4.740 -0.000 0.000 0.227 192 N C 0.129 175.719 175.510 0.134 0.000 1.151 192 N CA -0.013 53.143 53.050 0.177 0.000 0.865 192 N CB 1.096 39.727 38.487 0.239 0.000 1.066 192 N HN 0.269 nan 8.380 nan 0.000 0.515 193 I N 1.270 121.912 120.570 0.120 0.000 2.436 193 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 193 I C -0.303 175.845 176.117 0.052 0.000 1.010 193 I CA -1.005 60.346 61.300 0.086 0.000 1.098 193 I CB 2.472 40.547 38.000 0.125 0.000 1.266 193 I HN -0.185 nan 8.210 nan 0.000 0.434 194 L N 6.604 127.851 121.223 0.040 0.000 2.562 194 L HA 0.092 4.432 4.340 -0.000 0.000 0.271 194 L C 0.632 177.510 176.870 0.013 0.000 1.167 194 L CA 0.301 55.154 54.840 0.023 0.000 0.917 194 L CB 0.027 42.099 42.059 0.021 0.000 1.187 194 L HN 0.515 nan 8.230 nan 0.000 0.482 195 R N 4.512 124.968 120.500 -0.074 0.000 2.489 195 R HA 0.264 4.604 4.340 -0.000 0.000 0.287 195 R C -0.881 175.263 176.300 -0.261 0.000 1.053 195 R CA 0.114 56.072 56.100 -0.236 0.000 1.036 195 R CB 0.288 30.288 30.300 -0.501 0.000 0.966 195 R HN 0.745 nan 8.270 nan 0.000 0.432 196 L N 6.321 127.451 121.223 -0.155 0.000 2.272 196 L HA 0.245 4.585 4.340 -0.000 0.000 0.284 196 L C -0.316 176.536 176.870 -0.031 0.000 1.045 196 L CA -0.439 54.375 54.840 -0.043 0.000 0.842 196 L CB 0.601 42.663 42.059 0.005 0.000 1.224 196 L HN 0.881 nan 8.230 nan 0.000 0.430 197 Y N 3.945 124.352 120.300 0.179 0.000 2.314 197 Y HA 0.216 4.766 4.550 -0.000 0.000 0.293 197 Y C 1.523 177.607 175.900 0.308 0.000 1.129 197 Y CA 0.740 58.981 58.100 0.235 0.000 1.201 197 Y CB 0.209 38.826 38.460 0.262 0.000 0.999 197 Y HN 0.620 nan 8.280 nan 0.000 0.541 198 G N -1.675 107.382 108.800 0.429 0.000 2.349 198 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 198 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 198 G C -2.202 172.954 174.900 0.427 0.000 1.380 198 G CA -0.563 44.825 45.100 0.480 0.000 0.811 198 G HN 0.051 nan 8.290 nan 0.000 0.519 199 Y N -1.363 119.131 120.300 0.323 0.000 2.609 199 Y HA 0.874 5.424 4.550 -0.000 0.000 0.336 199 Y C -0.860 175.327 175.900 0.479 0.000 1.129 199 Y CA -2.068 56.175 58.100 0.238 0.000 1.040 199 Y CB 1.336 39.845 38.460 0.082 0.000 1.310 199 Y HN 1.465 nan 8.280 nan 0.000 0.460 200 F N -1.079 119.039 119.950 0.279 0.000 3.052 200 F HA 0.823 5.350 4.527 -0.000 0.000 0.323 200 F C -1.623 174.480 175.800 0.505 0.000 1.178 200 F CA -0.915 57.273 58.000 0.314 0.000 0.892 200 F CB 1.611 40.762 39.000 0.252 0.000 1.416 200 F HN 0.997 nan 8.300 nan 0.000 0.488 201 H N -0.989 118.332 119.070 0.418 0.000 3.003 201 H HA 0.585 5.141 4.556 -0.000 0.000 0.327 201 H C -2.131 173.434 175.328 0.394 0.000 1.353 201 H CA -0.504 55.724 56.048 0.300 0.000 1.142 201 H CB 1.458 31.306 29.762 0.144 0.000 1.864 201 H HN 0.776 nan 8.280 nan 0.000 0.529 202 D N 0.593 121.133 120.400 0.232 0.000 2.697 202 D HA 0.500 5.140 4.640 -0.000 0.000 0.214 202 D C 1.496 177.848 176.300 0.086 0.000 1.252 202 D CA 0.074 54.138 54.000 0.107 0.000 1.090 202 D CB -0.290 40.652 40.800 0.238 0.000 1.203 202 D HN 0.539 nan 8.370 nan 0.000 0.626 203 A N -0.974 121.909 122.820 0.105 0.000 1.897 203 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 203 A C 1.924 179.578 177.584 0.117 0.000 1.181 203 A CA 2.790 54.887 52.037 0.101 0.000 0.620 203 A CB -1.075 17.977 19.000 0.085 0.000 0.821 203 A HN 0.679 nan 8.150 nan 0.000 0.443 204 T N -4.525 110.101 114.554 0.120 0.000 2.954 204 T HA 0.367 4.717 4.350 -0.000 0.000 0.252 204 T C 0.807 175.554 174.700 0.077 0.000 0.983 204 T CA -0.313 61.859 62.100 0.121 0.000 0.941 204 T CB 0.179 69.140 68.868 0.156 0.000 1.141 204 T HN 0.277 nan 8.240 nan 0.000 0.500 205 R N 0.508 120.995 120.500 -0.022 0.000 2.732 205 R HA 0.781 5.121 4.340 -0.000 0.000 0.278 205 R C -1.459 174.608 176.300 -0.388 0.000 0.976 205 R CA -0.736 55.157 56.100 -0.345 0.000 0.963 205 R CB 2.377 32.288 30.300 -0.648 0.000 1.150 205 R HN 0.054 nan 8.270 nan 0.000 0.478 206 V N 2.507 122.093 119.914 -0.547 0.000 2.555 206 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 206 V C -1.239 174.461 176.094 -0.656 0.000 1.038 206 V CA -0.779 61.283 62.300 -0.396 0.000 0.887 206 V CB 1.390 33.095 31.823 -0.197 0.000 0.991 206 V HN 0.594 nan 8.190 nan 0.000 0.434 207 Y N 4.362 124.424 120.300 -0.397 0.000 2.376 207 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 207 Y C -0.224 175.433 175.900 -0.406 0.000 0.965 207 Y CA -0.790 56.969 58.100 -0.568 0.000 1.078 207 Y CB 1.746 39.488 38.460 -1.197 0.000 1.193 207 Y HN 0.406 nan 8.280 nan 0.000 0.452 208 L N 4.909 126.082 121.223 -0.083 0.000 2.333 208 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 208 L C -0.871 175.988 176.870 -0.017 0.000 1.004 208 L CA -0.842 54.003 54.840 0.010 0.000 0.820 208 L CB 1.365 43.465 42.059 0.069 0.000 1.247 208 L HN 0.488 nan 8.230 nan 0.000 0.416 209 I N 5.139 125.716 120.570 0.012 0.000 2.291 209 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 209 I C 0.004 176.233 176.117 0.186 0.000 1.064 209 I CA -0.034 61.247 61.300 -0.032 0.000 1.269 209 I CB 0.432 38.342 38.000 -0.151 0.000 1.418 209 I HN 0.482 nan 8.210 nan 0.000 0.485 210 L N 4.469 125.799 121.223 0.178 0.000 2.322 210 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 210 L C 0.741 177.831 176.870 0.367 0.000 1.012 210 L CA -0.841 54.134 54.840 0.225 0.000 0.815 210 L CB 1.678 43.822 42.059 0.142 0.000 1.295 210 L HN 0.492 nan 8.230 nan 0.000 0.438 211 E N 0.894 121.273 120.200 0.298 0.000 2.384 211 E HA -0.023 4.327 4.350 -0.000 0.000 0.266 211 E C -1.521 175.231 176.600 0.254 0.000 1.012 211 E CA -0.118 56.511 56.400 0.381 0.000 0.901 211 E CB 0.684 30.484 29.700 0.166 0.000 0.967 211 E HN 0.439 nan 8.360 nan 0.000 0.435 212 Y N 2.752 123.112 120.300 0.100 0.000 2.313 212 Y HA 0.449 4.999 4.550 0.000 0.000 0.332 212 Y C -0.804 175.105 175.900 0.014 0.000 1.071 212 Y CA -0.761 57.350 58.100 0.019 0.000 1.169 212 Y CB 1.062 39.500 38.460 -0.037 0.000 1.192 212 Y HN 0.495 nan 8.280 nan 0.000 0.487 213 A N 8.334 130.816 122.820 -0.563 0.000 2.277 213 A HA 0.440 4.760 4.320 -0.000 0.000 0.318 213 A C -2.344 174.710 177.584 -0.883 0.000 1.339 213 A CA -1.782 49.922 52.037 -0.556 0.000 0.875 213 A CB 0.516 19.365 19.000 -0.251 0.000 1.158 213 A HN 0.750 nan 8.150 nan 0.000 0.514 214 P HA -0.041 nan 4.420 nan 0.000 0.223 214 P C 0.642 177.808 177.300 -0.223 0.000 1.151 214 P CA 0.654 63.387 63.100 -0.612 0.000 0.787 214 P CB 0.266 31.808 31.700 -0.264 0.000 0.788 215 L N -1.781 119.326 121.223 -0.192 0.000 2.700 215 L HA 0.391 4.731 4.340 -0.000 0.000 0.234 215 L C 1.349 178.176 176.870 -0.072 0.000 1.156 215 L CA 0.396 55.179 54.840 -0.095 0.000 0.946 215 L CB -0.936 41.076 42.059 -0.078 0.000 1.216 215 L HN 0.056 nan 8.230 nan 0.000 0.493 216 G N -0.225 108.522 108.800 -0.089 0.000 2.562 216 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.250 216 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.250 216 G C 0.121 174.994 174.900 -0.045 0.000 1.269 216 G CA -0.092 44.982 45.100 -0.044 0.000 0.919 216 G HN 0.434 nan 8.290 nan 0.000 0.574 217 T N -2.374 112.179 114.554 -0.002 0.000 2.928 217 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 217 T C 1.498 176.219 174.700 0.036 0.000 1.008 217 T CA 0.312 62.420 62.100 0.013 0.000 1.057 217 T CB 1.778 70.682 68.868 0.060 0.000 1.018 217 T HN 1.287 nan 8.240 nan 0.000 0.493 218 V N 1.775 121.691 119.914 0.004 0.000 2.392 218 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 218 V C 2.050 178.262 176.094 0.196 0.000 1.059 218 V CA 1.954 64.269 62.300 0.026 0.000 1.051 218 V CB -1.367 30.404 31.823 -0.088 0.000 0.658 218 V HN 0.951 nan 8.190 nan 0.000 0.455 219 Y N 1.092 121.434 120.300 0.070 0.000 2.081 219 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 219 Y C 2.864 178.803 175.900 0.065 0.000 1.163 219 Y CA 2.393 60.538 58.100 0.074 0.000 1.135 219 Y CB -0.240 38.239 38.460 0.031 0.000 0.970 219 Y HN 0.016 nan 8.280 nan 0.000 0.498 220 R N 0.625 121.268 120.500 0.238 0.000 2.091 220 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 220 R C 2.327 178.661 176.300 0.057 0.000 1.136 220 R CA 2.007 58.184 56.100 0.128 0.000 0.959 220 R CB -0.467 29.912 30.300 0.132 0.000 0.856 220 R HN 0.585 nan 8.270 nan 0.000 0.437 221 E N 0.159 120.423 120.200 0.105 0.000 2.110 221 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 221 E C 2.009 178.741 176.600 0.220 0.000 0.988 221 E CA 0.916 57.416 56.400 0.165 0.000 0.804 221 E CB -0.013 29.802 29.700 0.191 0.000 0.745 221 E HN 0.196 nan 8.360 nan 0.000 0.458 222 L N 1.378 122.680 121.223 0.131 0.000 2.093 222 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 222 L C 2.381 179.143 176.870 -0.180 0.000 1.085 222 L CA 1.853 56.600 54.840 -0.155 0.000 0.755 222 L CB -0.353 41.560 42.059 -0.243 0.000 0.904 222 L HN 0.216 nan 8.230 nan 0.000 0.435 223 Q N -1.793 117.895 119.800 -0.187 0.000 2.389 223 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 223 Q C 1.883 177.838 176.000 -0.075 0.000 0.944 223 Q CA 0.860 56.565 55.803 -0.164 0.000 0.908 223 Q CB -0.226 28.379 28.738 -0.222 0.000 1.002 223 Q HN 0.421 nan 8.270 nan 0.000 0.493 224 K N 0.669 121.051 120.400 -0.030 0.000 2.098 224 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 224 K C 1.757 178.364 176.600 0.011 0.000 1.051 224 K CA 0.774 57.063 56.287 0.004 0.000 0.957 224 K CB 0.253 32.772 32.500 0.032 0.000 0.738 224 K HN 0.210 nan 8.250 nan 0.000 0.447 225 L N -0.483 120.760 121.223 0.033 0.000 2.554 225 L HA 0.087 4.427 4.340 -0.000 0.000 0.225 225 L C 1.402 178.252 176.870 -0.033 0.000 1.104 225 L CA 0.072 54.938 54.840 0.044 0.000 0.866 225 L CB 0.338 42.510 42.059 0.188 0.000 1.047 225 L HN 0.203 nan 8.230 nan 0.000 0.468 226 S N 0.210 115.859 115.700 -0.086 0.000 1.616 226 S HA -0.248 4.222 4.470 -0.000 0.000 0.237 226 S C 0.311 174.799 174.600 -0.186 0.000 0.811 226 S CA 2.226 60.355 58.200 -0.119 0.000 1.381 226 S CB -0.514 62.633 63.200 -0.088 0.000 1.728 226 S HN 0.690 nan 8.310 nan 0.000 0.522 227 K N -0.738 119.537 120.400 -0.209 0.000 2.642 227 K HA 0.586 4.906 4.320 -0.000 0.000 0.290 227 K C -1.388 175.123 176.600 -0.148 0.000 1.006 227 K CA -0.977 55.132 56.287 -0.296 0.000 0.869 227 K CB 0.416 32.821 32.500 -0.158 0.000 1.499 227 K HN 0.108 nan 8.250 nan 0.000 0.403 228 F N 1.519 121.495 119.950 0.043 0.000 2.432 228 F HA 0.251 4.778 4.527 -0.000 0.000 0.329 228 F C 0.613 176.425 175.800 0.021 0.000 1.076 228 F CA -0.870 57.134 58.000 0.006 0.000 1.018 228 F CB 0.793 39.786 39.000 -0.012 0.000 1.201 228 F HN 0.689 nan 8.300 nan 0.000 0.489 229 D N 0.189 120.700 120.400 0.185 0.000 2.384 229 D HA 0.031 4.671 4.640 -0.000 0.000 0.244 229 D C 0.653 177.023 176.300 0.116 0.000 1.251 229 D CA -0.195 53.865 54.000 0.101 0.000 0.961 229 D CB 0.422 41.233 40.800 0.018 0.000 1.116 229 D HN 0.663 nan 8.370 nan 0.000 0.484 230 E N -0.869 119.389 120.200 0.097 0.000 2.106 230 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 230 E C 1.787 178.269 176.600 -0.197 0.000 0.984 230 E CA 0.825 57.259 56.400 0.057 0.000 0.806 230 E CB -0.102 29.627 29.700 0.048 0.000 0.750 230 E HN 0.625 nan 8.360 nan 0.000 0.458 231 Q N 1.275 120.962 119.800 -0.189 0.000 2.050 231 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 231 Q C 2.322 178.153 176.000 -0.282 0.000 0.980 231 Q CA 1.290 56.948 55.803 -0.241 0.000 0.840 231 Q CB 0.030 28.654 28.738 -0.190 0.000 0.898 231 Q HN 0.097 nan 8.270 nan 0.000 0.424 232 R N -0.631 119.685 120.500 -0.307 0.000 2.066 232 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 232 R C 2.160 178.106 176.300 -0.591 0.000 1.131 232 R CA 1.817 57.564 56.100 -0.588 0.000 0.955 232 R CB -0.230 29.663 30.300 -0.678 0.000 0.851 232 R HN 0.296 nan 8.270 nan 0.000 0.432 233 T N 0.883 115.348 114.554 -0.148 0.000 2.580 233 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 233 T C 1.868 176.675 174.700 0.179 0.000 1.063 233 T CA 1.720 63.959 62.100 0.231 0.000 1.170 233 T CB -0.511 68.642 68.868 0.475 0.000 0.863 233 T HN 0.455 nan 8.240 nan 0.000 0.418 234 A N 1.321 124.117 122.820 -0.041 0.000 1.948 234 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 234 A C 2.547 180.098 177.584 -0.055 0.000 1.177 234 A CA 2.323 54.287 52.037 -0.120 0.000 0.636 234 A CB -1.318 17.406 19.000 -0.459 0.000 0.815 234 A HN 0.558 nan 8.150 nan 0.000 0.449 235 T N -1.305 113.166 114.554 -0.139 0.000 2.777 235 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 235 T C 1.763 176.479 174.700 0.027 0.000 1.040 235 T CA 1.508 63.536 62.100 -0.120 0.000 1.141 235 T CB -0.414 68.303 68.868 -0.252 0.000 0.868 235 T HN 0.498 nan 8.240 nan 0.000 0.444 236 Y N 1.153 121.439 120.300 -0.023 0.000 2.242 236 Y HA 0.034 4.584 4.550 0.000 0.000 0.291 236 Y C 2.390 178.385 175.900 0.159 0.000 1.137 236 Y CA -0.588 57.531 58.100 0.031 0.000 1.181 236 Y CB -0.760 37.669 38.460 -0.051 0.000 0.989 236 Y HN 0.159 nan 8.280 nan 0.000 0.527 237 I N -0.595 120.193 120.570 0.363 0.000 2.252 237 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 237 I C 2.128 178.343 176.117 0.164 0.000 1.102 237 I CA 1.391 62.851 61.300 0.267 0.000 1.385 237 I CB -1.688 36.468 38.000 0.260 0.000 1.064 237 I HN 0.167 nan 8.210 nan 0.000 0.414 238 T N 0.962 115.595 114.554 0.131 0.000 2.607 238 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 238 T C 1.807 176.565 174.700 0.097 0.000 1.049 238 T CA 1.730 63.885 62.100 0.092 0.000 1.162 238 T CB -0.329 68.573 68.868 0.057 0.000 0.863 238 T HN 0.404 nan 8.240 nan 0.000 0.424 239 E N 0.643 120.911 120.200 0.114 0.000 2.085 239 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 239 E C 2.283 178.941 176.600 0.097 0.000 0.994 239 E CA 0.820 57.291 56.400 0.118 0.000 0.801 239 E CB -0.329 29.446 29.700 0.124 0.000 0.743 239 E HN 0.348 nan 8.360 nan 0.000 0.453 240 L N 0.415 121.697 121.223 0.098 0.000 2.017 240 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 240 L C 2.462 179.338 176.870 0.011 0.000 1.073 240 L CA 1.285 56.157 54.840 0.055 0.000 0.745 240 L CB -0.287 41.828 42.059 0.095 0.000 0.894 240 L HN 0.161 nan 8.230 nan 0.000 0.432 241 A N -0.713 122.126 122.820 0.030 0.000 1.968 241 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 241 A C 1.986 179.559 177.584 -0.019 0.000 1.169 241 A CA 1.450 53.485 52.037 -0.003 0.000 0.638 241 A CB -0.488 18.528 19.000 0.027 0.000 0.812 241 A HN 0.433 nan 8.150 nan 0.000 0.446 242 N N 0.640 119.351 118.700 0.018 0.000 2.120 242 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 242 N C 1.911 177.331 175.510 -0.150 0.000 1.024 242 N CA 1.596 54.664 53.050 0.030 0.000 0.852 242 N CB -0.493 38.081 38.487 0.146 0.000 1.003 242 N HN 0.454 nan 8.380 nan 0.000 0.424 243 A N 0.995 123.684 122.820 -0.217 0.000 1.873 243 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 243 A C 2.377 179.861 177.584 -0.167 0.000 1.186 243 A CA 0.881 52.668 52.037 -0.417 0.000 0.616 243 A CB -0.729 18.171 19.000 -0.167 0.000 0.823 243 A HN 0.220 nan 8.150 nan 0.000 0.442 244 L N -0.649 120.510 121.223 -0.106 0.000 2.141 244 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 244 L C 2.844 179.604 176.870 -0.184 0.000 1.094 244 L CA 1.259 56.046 54.840 -0.088 0.000 0.763 244 L CB -0.412 41.565 42.059 -0.136 0.000 0.908 244 L HN 0.480 nan 8.230 nan 0.000 0.437 245 S N -0.508 115.092 115.700 -0.166 0.000 2.356 245 S HA -0.276 4.194 4.470 -0.000 0.000 0.223 245 S C 2.102 176.718 174.600 0.026 0.000 1.032 245 S CA 1.303 59.439 58.200 -0.106 0.000 1.005 245 S CB -0.371 62.810 63.200 -0.032 0.000 0.867 245 S HN 0.512 nan 8.310 nan 0.000 0.449 246 Y N 1.200 121.444 120.300 -0.093 0.000 2.207 246 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 246 Y C 2.541 178.459 175.900 0.030 0.000 1.156 246 Y CA 1.618 59.695 58.100 -0.038 0.000 1.182 246 Y CB -0.846 37.526 38.460 -0.148 0.000 0.979 246 Y HN 0.398 nan 8.280 nan 0.000 0.521 247 C N -0.153 119.194 119.300 0.079 0.000 2.446 247 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 247 C C 2.586 177.646 174.990 0.117 0.000 1.275 247 C CA 1.366 60.441 59.018 0.095 0.000 1.727 247 C CB -1.411 26.496 27.740 0.279 0.000 2.010 247 C HN 0.647 nan 8.230 nan 0.000 0.486 248 H N 0.687 119.752 119.070 -0.008 0.000 2.387 248 H HA -0.136 4.420 4.556 0.000 0.000 0.299 248 H C 2.435 177.737 175.328 -0.043 0.000 1.090 248 H CA 1.643 57.686 56.048 -0.009 0.000 1.332 248 H CB -0.045 29.730 29.762 0.020 0.000 1.386 248 H HN 0.601 nan 8.280 nan 0.000 0.516 249 S N 0.735 116.465 115.700 0.050 0.000 2.481 249 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 249 S C 1.403 175.949 174.600 -0.090 0.000 0.996 249 S CA 0.638 58.822 58.200 -0.027 0.000 0.942 249 S CB 0.027 63.203 63.200 -0.041 0.000 0.768 249 S HN 0.355 nan 8.310 nan 0.000 0.520 250 K N 0.451 120.769 120.400 -0.137 0.000 2.440 250 K HA 0.363 4.683 4.320 -0.000 0.000 0.206 250 K C 0.689 177.243 176.600 -0.076 0.000 1.025 250 K CA 0.293 56.499 56.287 -0.135 0.000 1.135 250 K CB 0.397 32.761 32.500 -0.226 0.000 0.856 250 K HN 0.309 nan 8.250 nan 0.000 0.502 251 R N 0.173 120.638 120.500 -0.058 0.000 3.531 251 R HA -0.131 4.208 4.340 -0.000 0.000 0.280 251 R C -0.274 175.988 176.300 -0.064 0.000 1.130 251 R CA 1.211 57.274 56.100 -0.062 0.000 0.757 251 R CB -3.380 26.887 30.300 -0.053 0.000 1.218 251 R HN 0.059 nan 8.270 nan 0.000 0.454 252 V N 0.318 120.204 119.914 -0.046 0.000 2.427 252 V HA 0.822 4.942 4.120 -0.000 0.000 0.286 252 V C 0.688 176.741 176.094 -0.069 0.000 1.034 252 V CA -0.605 61.656 62.300 -0.065 0.000 0.893 252 V CB 1.889 33.690 31.823 -0.037 0.000 0.982 252 V HN 0.490 nan 8.190 nan 0.000 0.452 253 I N 3.811 124.282 120.570 -0.164 0.000 2.785 253 I HA 0.559 4.729 4.170 -0.000 0.000 0.302 253 I C -0.608 175.337 176.117 -0.286 0.000 1.069 253 I CA -0.693 60.537 61.300 -0.117 0.000 1.045 253 I CB 2.273 40.229 38.000 -0.072 0.000 1.236 253 I HN 0.563 nan 8.210 nan 0.000 0.429 254 H N 2.771 121.882 119.070 0.068 0.000 2.572 254 H HA 0.455 5.011 4.556 0.000 0.000 0.359 254 H C 0.651 176.010 175.328 0.051 0.000 1.134 254 H CA -0.514 55.572 56.048 0.063 0.000 1.187 254 H CB 1.893 31.699 29.762 0.073 0.000 1.597 254 H HN 0.734 nan 8.280 nan 0.000 0.524 255 R N 2.475 123.059 120.500 0.141 0.000 2.056 255 R HA -0.040 4.300 4.340 -0.000 0.000 0.227 255 R C 0.609 176.973 176.300 0.106 0.000 1.149 255 R CA 1.892 58.046 56.100 0.089 0.000 0.937 255 R CB -0.683 29.654 30.300 0.062 0.000 0.835 255 R HN 0.873 nan 8.270 nan 0.000 0.430 256 D N -1.576 118.888 120.400 0.108 0.000 2.857 256 D HA 0.382 5.022 4.640 -0.000 0.000 0.227 256 D C -1.396 174.928 176.300 0.039 0.000 1.192 256 D CA -0.613 53.447 54.000 0.100 0.000 0.857 256 D CB 1.710 42.569 40.800 0.098 0.000 1.645 256 D HN 0.253 nan 8.370 nan 0.000 0.482 257 I N 1.268 121.847 120.570 0.015 0.000 2.390 257 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 257 I C 0.133 176.136 176.117 -0.190 0.000 1.016 257 I CA -0.609 60.648 61.300 -0.073 0.000 1.151 257 I CB 1.314 39.276 38.000 -0.064 0.000 1.293 257 I HN 0.023 nan 8.210 nan 0.000 0.458 258 K N 6.719 126.931 120.400 -0.313 0.000 2.118 258 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 258 K C -1.845 174.628 176.600 -0.210 0.000 0.961 258 K CA -1.624 54.340 56.287 -0.540 0.000 0.876 258 K CB 1.417 33.581 32.500 -0.560 0.000 1.077 258 K HN 0.131 nan 8.250 nan 0.000 0.440 259 P HA -0.199 nan 4.420 nan 0.000 0.222 259 P C 0.675 178.037 177.300 0.104 0.000 1.147 259 P CA 1.090 64.277 63.100 0.146 0.000 0.790 259 P CB 0.191 32.091 31.700 0.334 0.000 0.780 260 E N -0.882 119.313 120.200 -0.008 0.000 2.347 260 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 260 E C 0.694 177.216 176.600 -0.130 0.000 1.008 260 E CA 0.845 57.167 56.400 -0.130 0.000 0.852 260 E CB -0.830 28.638 29.700 -0.387 0.000 0.783 260 E HN 0.284 nan 8.360 nan 0.000 0.505 261 N N 0.685 119.309 118.700 -0.128 0.000 2.251 261 N HA 0.208 4.948 4.740 -0.000 0.000 0.217 261 N C -0.420 175.029 175.510 -0.102 0.000 1.124 261 N CA 0.073 53.043 53.050 -0.134 0.000 0.843 261 N CB 0.799 39.191 38.487 -0.159 0.000 1.024 261 N HN 0.168 nan 8.380 nan 0.000 0.501 262 L N 1.577 122.757 121.223 -0.072 0.000 2.298 262 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 262 L C -0.193 176.621 176.870 -0.093 0.000 1.013 262 L CA -0.432 54.362 54.840 -0.076 0.000 0.824 262 L CB 1.478 43.506 42.059 -0.052 0.000 1.221 262 L HN -0.248 nan 8.230 nan 0.000 0.418 263 L N 3.994 125.155 121.223 -0.103 0.000 2.313 263 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 263 L C -0.608 176.183 176.870 -0.131 0.000 1.010 263 L CA -0.886 53.889 54.840 -0.107 0.000 0.814 263 L CB 2.034 44.035 42.059 -0.095 0.000 1.304 263 L HN 0.445 nan 8.230 nan 0.000 0.441 264 L N 0.735 121.879 121.223 -0.133 0.000 2.325 264 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 264 L C 0.637 177.429 176.870 -0.128 0.000 1.004 264 L CA -0.439 54.325 54.840 -0.126 0.000 0.823 264 L CB 1.688 43.679 42.059 -0.113 0.000 1.236 264 L HN 0.706 nan 8.230 nan 0.000 0.415 265 G N 0.601 109.341 108.800 -0.099 0.000 2.631 265 G HA2 0.145 4.105 3.960 -0.000 0.000 0.271 265 G HA3 0.145 4.105 3.960 -0.000 0.000 0.271 265 G C 1.034 175.882 174.900 -0.086 0.000 1.302 265 G CA 0.232 45.274 45.100 -0.095 0.000 1.002 265 G HN 0.723 nan 8.290 nan 0.000 0.519 266 S N -1.206 114.453 115.700 -0.068 0.000 2.423 266 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 266 S C 1.920 176.500 174.600 -0.032 0.000 1.014 266 S CA 1.215 59.386 58.200 -0.049 0.000 0.965 266 S CB -0.088 63.098 63.200 -0.024 0.000 0.785 266 S HN 1.050 nan 8.310 nan 0.000 0.495 267 A N 0.586 123.390 122.820 -0.027 0.000 2.411 267 A HA 0.631 4.951 4.320 -0.000 0.000 0.251 267 A C 1.507 179.075 177.584 -0.026 0.000 1.317 267 A CA 0.147 52.169 52.037 -0.024 0.000 0.904 267 A CB -1.276 17.713 19.000 -0.019 0.000 0.993 267 A HN 1.422 nan 8.150 nan 0.000 0.504 268 G N 0.521 109.304 108.800 -0.029 0.000 2.168 268 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 268 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 268 G C -0.031 174.883 174.900 0.024 0.000 0.997 268 G CA 0.366 45.457 45.100 -0.016 0.000 0.708 268 G HN 0.929 nan 8.290 nan 0.000 0.520 269 E N 0.498 120.700 120.200 0.003 0.000 2.283 269 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 269 E C 0.487 177.078 176.600 -0.015 0.000 1.027 269 E CA -1.043 55.370 56.400 0.022 0.000 0.843 269 E CB 1.804 31.507 29.700 0.006 0.000 1.062 269 E HN 0.501 nan 8.360 nan 0.000 0.401 270 L N 2.686 123.901 121.223 -0.014 0.000 2.485 270 L HA 0.084 4.424 4.340 -0.000 0.000 0.275 270 L C -0.328 176.512 176.870 -0.051 0.000 1.207 270 L CA 0.223 54.998 54.840 -0.109 0.000 0.855 270 L CB 0.303 42.277 42.059 -0.140 0.000 1.114 270 L HN 0.402 nan 8.230 nan 0.000 0.485 271 K N 7.277 127.634 120.400 -0.072 0.000 2.545 271 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 271 K C -0.899 175.674 176.600 -0.044 0.000 0.948 271 K CA -0.470 55.795 56.287 -0.036 0.000 0.827 271 K CB 1.798 34.274 32.500 -0.041 0.000 1.128 271 K HN 0.576 nan 8.250 nan 0.000 0.429 272 I N 2.315 122.870 120.570 -0.026 0.000 2.505 272 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 272 I C 1.294 177.400 176.117 -0.019 0.000 1.104 272 I CA 0.148 61.422 61.300 -0.043 0.000 1.387 272 I CB 0.980 38.939 38.000 -0.069 0.000 1.404 272 I HN 0.693 nan 8.210 nan 0.000 0.528 273 A N 4.987 127.772 122.820 -0.058 0.000 2.169 273 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 273 A C 0.710 178.196 177.584 -0.163 0.000 1.168 273 A CA -0.054 51.930 52.037 -0.088 0.000 0.813 273 A CB -0.045 18.878 19.000 -0.128 0.000 0.861 273 A HN 0.671 nan 8.150 nan 0.000 0.481 274 D N 0.689 121.026 120.400 -0.105 0.000 2.487 274 D HA 0.171 4.811 4.640 -0.000 0.000 0.243 274 D C -0.217 176.169 176.300 0.144 0.000 1.154 274 D CA 0.504 54.466 54.000 -0.063 0.000 0.876 274 D CB 0.354 41.177 40.800 0.039 0.000 1.161 274 D HN 0.132 nan 8.370 nan 0.000 0.478 294 D N -0.015 120.418 120.400 0.055 0.000 2.265 294 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 294 D C 0.975 177.138 176.300 -0.229 0.000 0.977 294 D CA 1.911 55.832 54.000 -0.131 0.000 0.871 294 D CB 0.062 40.667 40.800 -0.326 0.000 0.925 294 D HN 0.528 nan 8.370 nan 0.000 0.485 295 Y N -0.268 120.115 120.300 0.138 0.000 2.458 295 Y HA 0.256 4.806 4.550 -0.000 0.000 0.256 295 Y C 0.854 176.864 175.900 0.183 0.000 1.159 295 Y CA -0.252 57.947 58.100 0.166 0.000 1.261 295 Y CB 0.416 38.939 38.460 0.105 0.000 1.119 295 Y HN -0.220 nan 8.280 nan 0.000 0.524 296 L N 4.084 125.418 121.223 0.185 0.000 2.305 296 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 296 L C -2.135 174.587 176.870 -0.247 0.000 1.085 296 L CA -2.088 52.758 54.840 0.009 0.000 0.813 296 L CB 0.782 42.826 42.059 -0.024 0.000 1.157 296 L HN -0.137 nan 8.230 nan 0.000 0.436 297 P HA 0.194 nan 4.420 nan 0.000 0.274 297 P C -2.379 174.341 177.300 -0.967 0.000 1.256 297 P CA -1.637 60.610 63.100 -1.422 0.000 0.795 297 P CB 0.272 31.290 31.700 -1.136 0.000 1.038 298 P HA -0.152 nan 4.420 nan 0.000 0.217 298 P C 1.359 178.338 177.300 -0.535 0.000 1.150 298 P CA 1.538 64.178 63.100 -0.765 0.000 0.832 298 P CB -0.254 30.913 31.700 -0.888 0.000 0.787 299 E N -0.722 119.171 120.200 -0.511 0.000 2.478 299 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 299 E C 1.364 177.831 176.600 -0.221 0.000 1.046 299 E CA 0.929 57.141 56.400 -0.313 0.000 0.870 299 E CB -0.658 28.884 29.700 -0.264 0.000 0.818 299 E HN 0.290 nan 8.360 nan 0.000 0.527 300 M N 0.397 119.849 119.600 -0.247 0.000 2.421 300 M HA 0.212 4.692 4.480 -0.000 0.000 0.258 300 M C 2.168 178.404 176.300 -0.105 0.000 1.122 300 M CA 0.370 55.578 55.300 -0.154 0.000 1.078 300 M CB 0.205 32.716 32.600 -0.149 0.000 1.380 300 M HN 0.176 nan 8.290 nan 0.000 0.499 301 I N -2.965 117.520 120.570 -0.142 0.000 4.139 301 I HA 0.262 4.432 4.170 -0.000 0.000 0.320 301 I C 0.663 176.825 176.117 0.074 0.000 1.290 301 I CA -0.131 61.156 61.300 -0.021 0.000 1.253 301 I CB 0.116 38.070 38.000 -0.077 0.000 1.122 301 I HN -0.042 nan 8.210 nan 0.000 0.421 309 K N 1.226 121.651 120.400 0.042 0.000 2.442 309 K HA 0.034 4.354 4.320 -0.000 0.000 0.198 309 K C 1.755 178.432 176.600 0.130 0.000 1.042 309 K CA 0.656 57.008 56.287 0.108 0.000 0.958 309 K CB 0.152 32.695 32.500 0.071 0.000 0.766 309 K HN 0.106 nan 8.250 nan 0.000 0.474 310 V N 1.726 121.697 119.914 0.096 0.000 2.469 310 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 310 V C 1.621 177.832 176.094 0.195 0.000 1.064 310 V CA 1.843 64.206 62.300 0.106 0.000 1.066 310 V CB -0.386 31.472 31.823 0.059 0.000 0.667 310 V HN 0.243 nan 8.190 nan 0.000 0.461 311 D N -0.126 120.406 120.400 0.220 0.000 2.178 311 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 311 D C 2.097 178.499 176.300 0.170 0.000 0.974 311 D CA 0.840 54.971 54.000 0.218 0.000 0.841 311 D CB -0.112 40.867 40.800 0.298 0.000 0.953 311 D HN 0.240 nan 8.370 nan 0.000 0.478 312 L N 0.009 121.342 121.223 0.182 0.000 2.141 312 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 312 L C 2.239 179.198 176.870 0.149 0.000 1.094 312 L CA 0.948 55.872 54.840 0.139 0.000 0.763 312 L CB -1.058 41.086 42.059 0.141 0.000 0.908 312 L HN 0.349 nan 8.230 nan 0.000 0.437 313 W N 0.743 122.058 121.300 0.025 0.000 2.388 313 W HA -0.165 4.495 4.660 0.000 0.000 0.294 313 W C 2.370 178.896 176.519 0.011 0.000 1.212 313 W CA 1.386 58.736 57.345 0.008 0.000 1.271 313 W CB -0.046 29.410 29.460 -0.007 0.000 1.126 313 W HN 0.128 nan 8.180 nan 0.000 0.535 314 S N 1.196 117.047 115.700 0.251 0.000 2.359 314 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 314 S C 1.821 176.428 174.600 0.012 0.000 1.035 314 S CA 1.457 59.753 58.200 0.159 0.000 1.018 314 S CB -0.692 62.600 63.200 0.153 0.000 0.876 314 S HN 0.061 nan 8.310 nan 0.000 0.448 315 L N 1.467 122.688 121.223 -0.004 0.000 2.042 315 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 315 L C 2.650 179.443 176.870 -0.128 0.000 1.076 315 L CA 2.014 56.825 54.840 -0.048 0.000 0.749 315 L CB -2.146 39.907 42.059 -0.009 0.000 0.893 315 L HN 0.422 nan 8.230 nan 0.000 0.432 316 G N -1.178 107.506 108.800 -0.194 0.000 2.418 316 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 316 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 316 G C 1.764 176.434 174.900 -0.384 0.000 1.158 316 G CA 0.904 45.815 45.100 -0.315 0.000 0.771 316 G HN 0.272 nan 8.290 nan 0.000 0.545 317 V N 0.757 120.426 119.914 -0.409 0.000 2.343 317 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 317 V C 2.893 178.858 176.094 -0.214 0.000 1.051 317 V CA 1.423 63.521 62.300 -0.337 0.000 1.036 317 V CB -0.322 31.387 31.823 -0.190 0.000 0.654 317 V HN 0.331 nan 8.190 nan 0.000 0.451 318 L N -1.123 119.963 121.223 -0.228 0.000 2.109 318 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 318 L C 2.615 179.034 176.870 -0.751 0.000 1.086 318 L CA 1.353 55.895 54.840 -0.496 0.000 0.760 318 L CB -0.587 41.182 42.059 -0.484 0.000 0.910 318 L HN 0.444 nan 8.230 nan 0.000 0.437 319 C N -0.834 118.256 119.300 -0.350 0.000 2.446 319 C HA -0.239 4.221 4.460 -0.000 0.000 0.277 319 C C 2.826 177.793 174.990 -0.038 0.000 1.275 319 C CA 0.620 59.569 59.018 -0.115 0.000 1.727 319 C CB -0.580 27.145 27.740 -0.024 0.000 2.010 319 C HN 0.586 nan 8.230 nan 0.000 0.486 320 Y N 1.565 121.737 120.300 -0.213 0.000 2.097 320 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 320 Y C 2.452 178.288 175.900 -0.107 0.000 1.152 320 Y CA 2.559 60.553 58.100 -0.176 0.000 1.136 320 Y CB -0.662 37.593 38.460 -0.343 0.000 0.975 320 Y HN 0.491 nan 8.280 nan 0.000 0.498 321 E N -0.604 119.644 120.200 0.081 0.000 2.058 321 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 321 E C 2.004 178.676 176.600 0.120 0.000 0.997 321 E CA 1.722 58.169 56.400 0.079 0.000 0.801 321 E CB -0.379 29.355 29.700 0.056 0.000 0.746 321 E HN 0.428 nan 8.360 nan 0.000 0.450 322 F N 0.603 120.598 119.950 0.075 0.000 2.161 322 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 322 F C 2.153 177.962 175.800 0.015 0.000 1.089 322 F CA 0.940 58.988 58.000 0.080 0.000 1.282 322 F CB -0.773 38.488 39.000 0.436 0.000 1.010 322 F HN 0.114 nan 8.300 nan 0.000 0.485 323 L N -1.460 119.901 121.223 0.230 0.000 2.341 323 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 323 L C 1.918 178.871 176.870 0.139 0.000 1.115 323 L CA 0.296 55.242 54.840 0.177 0.000 0.820 323 L CB -0.234 41.907 42.059 0.137 0.000 0.944 323 L HN -0.079 nan 8.230 nan 0.000 0.452 324 V N -1.408 118.494 119.914 -0.021 0.000 3.212 324 V HA 0.320 4.440 4.120 -0.000 0.000 0.244 324 V C 1.510 177.623 176.094 0.032 0.000 1.151 324 V CA 0.868 63.175 62.300 0.012 0.000 1.119 324 V CB 0.478 32.072 31.823 -0.380 0.000 0.838 324 V HN 0.505 nan 8.190 nan 0.000 0.470 325 G N 1.585 110.374 108.800 -0.018 0.000 2.159 325 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.227 325 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.227 325 G C 0.081 174.983 174.900 0.005 0.000 0.986 325 G CA 0.335 45.406 45.100 -0.047 0.000 0.651 325 G HN 0.723 nan 8.290 nan 0.000 0.523 326 K N -0.800 119.637 120.400 0.063 0.000 2.562 326 K HA 0.626 4.946 4.320 -0.000 0.000 0.267 326 K C -3.389 173.288 176.600 0.128 0.000 0.938 326 K CA -2.106 54.231 56.287 0.083 0.000 0.840 326 K CB 2.834 35.377 32.500 0.072 0.000 1.390 326 K HN -0.014 nan 8.250 nan 0.000 0.428 327 P HA 0.039 nan 4.420 nan 0.000 0.269 327 P C -1.945 175.135 177.300 -0.366 0.000 1.209 327 P CA -0.970 62.021 63.100 -0.181 0.000 0.776 327 P CB 0.216 31.713 31.700 -0.338 0.000 0.876 328 P HA -0.081 nan 4.420 nan 0.000 0.220 328 P C 0.639 177.325 177.300 -1.023 0.000 1.148 328 P CA 1.548 63.660 63.100 -1.647 0.000 0.803 328 P CB -0.150 30.130 31.700 -2.368 0.000 0.782 329 F N -0.397 119.356 119.950 -0.328 0.000 2.641 329 F HA 0.269 4.796 4.527 0.000 0.000 0.302 329 F C 1.115 176.851 175.800 -0.107 0.000 1.098 329 F CA -0.875 57.028 58.000 -0.162 0.000 1.318 329 F CB -0.475 38.471 39.000 -0.091 0.000 1.035 329 F HN -0.122 nan 8.300 nan 0.000 0.551 330 E N 1.865 122.054 120.200 -0.018 0.000 2.415 330 E HA 0.418 4.768 4.350 -0.000 0.000 0.263 330 E C -0.198 176.417 176.600 0.025 0.000 0.995 330 E CA -0.064 56.339 56.400 0.005 0.000 0.915 330 E CB 0.657 30.347 29.700 -0.016 0.000 0.951 330 E HN 0.305 nan 8.360 nan 0.000 0.449 331 A N 3.970 126.814 122.820 0.040 0.000 2.504 331 A HA 0.325 4.645 4.320 -0.000 0.000 0.285 331 A C 0.083 177.688 177.584 0.036 0.000 1.261 331 A CA -0.581 51.480 52.037 0.039 0.000 0.741 331 A CB 0.984 20.015 19.000 0.052 0.000 1.327 331 A HN 0.742 nan 8.150 nan 0.000 0.441 332 N N -0.246 118.474 118.700 0.032 0.000 2.109 332 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 332 N C 0.875 176.402 175.510 0.029 0.000 1.034 332 N CA 1.835 54.901 53.050 0.028 0.000 0.846 332 N CB -0.248 38.253 38.487 0.023 0.000 1.010 332 N HN 0.812 nan 8.380 nan 0.000 0.425 333 T N -4.494 110.078 114.554 0.030 0.000 2.937 333 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 333 T C 1.320 176.044 174.700 0.039 0.000 1.012 333 T CA -0.376 61.741 62.100 0.028 0.000 0.997 333 T CB 0.095 68.975 68.868 0.021 0.000 1.136 333 T HN 0.275 nan 8.240 nan 0.000 0.551 334 Y N -0.807 119.513 120.300 0.033 0.000 2.242 334 Y HA 0.181 4.731 4.550 -0.000 0.000 0.291 334 Y C 3.187 179.125 175.900 0.063 0.000 1.137 334 Y CA 1.668 59.795 58.100 0.045 0.000 1.181 334 Y CB -1.706 36.769 38.460 0.024 0.000 0.989 334 Y HN 0.982 nan 8.280 nan 0.000 0.527 335 Q N 0.165 119.986 119.800 0.035 0.000 2.119 335 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 335 Q C 1.949 178.009 176.000 0.101 0.000 0.972 335 Q CA 1.752 57.578 55.803 0.038 0.000 0.847 335 Q CB -0.723 28.014 28.738 -0.002 0.000 0.903 335 Q HN 0.889 nan 8.270 nan 0.000 0.433 336 E N -0.536 119.711 120.200 0.078 0.000 2.112 336 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 336 E C 2.105 178.762 176.600 0.095 0.000 0.979 336 E CA 1.262 57.709 56.400 0.079 0.000 0.814 336 E CB 0.191 29.924 29.700 0.054 0.000 0.762 336 E HN 0.654 nan 8.360 nan 0.000 0.460 337 T N 0.248 114.860 114.554 0.096 0.000 2.720 337 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 337 T C 1.520 176.271 174.700 0.086 0.000 1.037 337 T CA 1.483 63.641 62.100 0.096 0.000 1.144 337 T CB -0.536 68.384 68.868 0.086 0.000 0.864 337 T HN 0.348 nan 8.240 nan 0.000 0.444 338 Y N 1.977 122.268 120.300 -0.014 0.000 2.224 338 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 338 Y C 2.529 178.402 175.900 -0.044 0.000 1.146 338 Y CA 1.521 59.597 58.100 -0.041 0.000 1.182 338 Y CB -0.066 38.375 38.460 -0.033 0.000 0.983 338 Y HN -0.010 nan 8.280 nan 0.000 0.524 339 K N 0.371 120.864 120.400 0.155 0.000 2.097 339 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 339 K C 2.148 178.744 176.600 -0.006 0.000 1.050 339 K CA 1.282 57.616 56.287 0.079 0.000 0.938 339 K CB -0.108 32.457 32.500 0.108 0.000 0.718 339 K HN 0.335 nan 8.250 nan 0.000 0.442 340 R N 0.283 120.799 120.500 0.026 0.000 2.092 340 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 340 R C 2.379 178.650 176.300 -0.049 0.000 1.119 340 R CA 1.349 57.502 56.100 0.089 0.000 0.970 340 R CB -0.223 30.202 30.300 0.208 0.000 0.864 340 R HN 0.232 nan 8.270 nan 0.000 0.440 341 I N -0.076 120.307 120.570 -0.311 0.000 2.202 341 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 341 I C 2.227 178.087 176.117 -0.429 0.000 1.091 341 I CA 1.098 61.991 61.300 -0.679 0.000 1.368 341 I CB -0.259 37.383 38.000 -0.596 0.000 1.058 341 I HN 0.053 nan 8.210 nan 0.000 0.410 342 S N 0.578 116.051 115.700 -0.378 0.000 2.359 342 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 342 S C 1.944 176.526 174.600 -0.030 0.000 1.035 342 S CA 1.429 59.483 58.200 -0.243 0.000 1.018 342 S CB -0.242 62.771 63.200 -0.312 0.000 0.876 342 S HN 0.377 nan 8.310 nan 0.000 0.448 343 R N 0.672 121.149 120.500 -0.039 0.000 2.310 343 R HA 0.189 4.529 4.340 -0.000 0.000 0.202 343 R C 0.103 176.450 176.300 0.079 0.000 0.933 343 R CA 0.088 56.190 56.100 0.004 0.000 1.054 343 R CB 0.058 30.354 30.300 -0.006 0.000 0.985 343 R HN 0.149 nan 8.270 nan 0.000 0.489 344 V N 2.095 122.096 119.914 0.145 0.000 5.691 344 V HA -0.251 3.869 4.120 -0.000 0.000 0.288 344 V C -0.360 175.956 176.094 0.370 0.000 0.615 344 V CA 1.302 63.834 62.300 0.387 0.000 0.619 344 V CB -1.823 30.277 31.823 0.462 0.000 0.296 344 V HN 0.452 nan 8.190 nan 0.000 0.834 345 E N 1.270 121.672 120.200 0.337 0.000 1.998 345 E HA 0.527 4.877 4.350 -0.000 0.000 0.257 345 E C -0.091 176.584 176.600 0.125 0.000 1.038 345 E CA -0.353 56.115 56.400 0.113 0.000 0.869 345 E CB 0.508 30.246 29.700 0.063 0.000 1.135 345 E HN 0.740 nan 8.360 nan 0.000 0.430 346 F N -0.440 119.417 119.950 -0.155 0.000 2.556 346 F HA 0.753 5.280 4.527 -0.000 0.000 0.327 346 F C -0.164 175.381 175.800 -0.425 0.000 1.059 346 F CA -1.008 56.700 58.000 -0.487 0.000 0.953 346 F CB 1.393 39.806 39.000 -0.979 0.000 1.227 346 F HN -0.046 nan 8.300 nan 0.000 0.478 347 T N -0.910 113.483 114.554 -0.269 0.000 2.933 347 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 347 T C -1.252 173.349 174.700 -0.165 0.000 1.092 347 T CA -0.689 61.250 62.100 -0.269 0.000 1.008 347 T CB 1.113 69.893 68.868 -0.146 0.000 1.102 347 T HN 0.512 nan 8.240 nan 0.000 0.469 348 F N 3.301 123.292 119.950 0.068 0.000 2.424 348 F HA 0.441 4.968 4.527 0.000 0.000 0.356 348 F C -1.417 174.271 175.800 -0.186 0.000 1.110 348 F CA -1.893 56.077 58.000 -0.049 0.000 1.161 348 F CB 0.489 39.427 39.000 -0.102 0.000 1.115 348 F HN 0.397 nan 8.300 nan 0.000 0.507 349 P HA -0.047 nan 4.420 nan 0.000 0.269 349 P C 0.300 177.381 177.300 -0.365 0.000 1.217 349 P CA -0.088 62.829 63.100 -0.305 0.000 0.783 349 P CB 0.954 32.325 31.700 -0.548 0.000 0.898 350 D N 0.591 120.870 120.400 -0.201 0.000 2.133 350 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 350 D C 1.728 177.966 176.300 -0.103 0.000 0.997 350 D CA 1.431 55.371 54.000 -0.099 0.000 0.840 350 D CB -0.399 40.400 40.800 -0.001 0.000 0.947 350 D HN 0.556 nan 8.370 nan 0.000 0.452 351 F N 0.746 120.692 119.950 -0.008 0.000 2.333 351 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 351 F C 0.969 176.751 175.800 -0.030 0.000 1.083 351 F CA -0.052 57.939 58.000 -0.015 0.000 1.395 351 F CB -0.813 38.180 39.000 -0.013 0.000 1.056 351 F HN -0.343 nan 8.300 nan 0.000 0.529 352 V N 2.846 122.527 119.914 -0.390 0.000 2.585 352 V HA 0.098 4.218 4.120 -0.000 0.000 0.296 352 V C 0.912 176.881 176.094 -0.209 0.000 1.035 352 V CA 0.003 62.146 62.300 -0.262 0.000 1.084 352 V CB 0.604 32.183 31.823 -0.407 0.000 0.953 352 V HN 0.533 nan 8.190 nan 0.000 0.483 353 T N 1.117 115.572 114.554 -0.164 0.000 2.824 353 T HA 0.309 4.659 4.350 -0.000 0.000 0.277 353 T C 0.942 175.467 174.700 -0.292 0.000 0.975 353 T CA -0.459 61.557 62.100 -0.139 0.000 0.966 353 T CB 1.123 70.006 68.868 0.024 0.000 1.054 353 T HN 0.654 nan 8.240 nan 0.000 0.533 354 E N 0.525 120.611 120.200 -0.190 0.000 2.072 354 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 354 E C 2.306 178.758 176.600 -0.246 0.000 0.985 354 E CA 0.978 57.257 56.400 -0.201 0.000 0.801 354 E CB -0.623 29.025 29.700 -0.087 0.000 0.750 354 E HN 0.891 nan 8.360 nan 0.000 0.452 355 G N 0.522 109.190 108.800 -0.220 0.000 2.448 355 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 355 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 355 G C 1.539 176.002 174.900 -0.728 0.000 1.135 355 G CA 0.701 45.683 45.100 -0.196 0.000 0.784 355 G HN 0.318 nan 8.290 nan 0.000 0.543 356 A N 0.753 122.806 122.820 -1.279 0.000 1.935 356 A HA 0.177 4.497 4.320 -0.000 0.000 0.214 356 A C 2.389 179.459 177.584 -0.858 0.000 1.178 356 A CA 0.969 52.111 52.037 -1.492 0.000 0.640 356 A CB -0.239 17.926 19.000 -1.392 0.000 0.825 356 A HN 0.287 nan 8.150 nan 0.000 0.447 357 R N -0.350 119.634 120.500 -0.860 0.000 2.081 357 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 357 R C 1.869 177.929 176.300 -0.400 0.000 1.131 357 R CA 1.716 57.181 56.100 -1.058 0.000 0.960 357 R CB -0.420 29.231 30.300 -1.082 0.000 0.856 357 R HN 0.661 nan 8.270 nan 0.000 0.436 358 D N 0.374 120.610 120.400 -0.274 0.000 2.117 358 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 358 D C 1.790 178.058 176.300 -0.054 0.000 0.982 358 D CA 0.631 54.595 54.000 -0.061 0.000 0.828 358 D CB 0.105 40.936 40.800 0.052 0.000 0.967 358 D HN 0.010 nan 8.370 nan 0.000 0.464 359 L N 0.286 121.349 121.223 -0.266 0.000 2.027 359 L HA 0.007 4.347 4.340 -0.000 0.000 0.206 359 L C 2.052 178.800 176.870 -0.203 0.000 1.074 359 L CA 1.440 56.035 54.840 -0.409 0.000 0.745 359 L CB -0.521 41.115 42.059 -0.704 0.000 0.898 359 L HN 0.185 nan 8.230 nan 0.000 0.433 360 I N -0.509 119.955 120.570 -0.176 0.000 2.127 360 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 360 I C 2.557 178.647 176.117 -0.045 0.000 1.075 360 I CA 1.688 62.924 61.300 -0.106 0.000 1.334 360 I CB -0.593 37.433 38.000 0.043 0.000 1.040 360 I HN 0.481 nan 8.210 nan 0.000 0.405 361 S N 0.639 116.452 115.700 0.189 0.000 2.474 361 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 361 S C 2.035 176.741 174.600 0.177 0.000 0.997 361 S CA 0.572 58.970 58.200 0.329 0.000 0.949 361 S CB -0.361 63.115 63.200 0.461 0.000 0.766 361 S HN 0.372 nan 8.310 nan 0.000 0.517 362 R N 0.271 120.826 120.500 0.091 0.000 2.119 362 R HA 0.258 4.598 4.340 -0.000 0.000 0.222 362 R C 1.994 178.332 176.300 0.062 0.000 1.088 362 R CA 1.019 57.168 56.100 0.082 0.000 0.984 362 R CB -0.321 30.026 30.300 0.078 0.000 0.884 362 R HN 0.453 nan 8.270 nan 0.000 0.447 363 L N 0.350 121.571 121.223 -0.002 0.000 2.202 363 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 363 L C 1.023 177.861 176.870 -0.053 0.000 1.083 363 L CA 0.430 55.254 54.840 -0.026 0.000 0.790 363 L CB 0.042 42.042 42.059 -0.098 0.000 0.942 363 L HN 0.065 nan 8.230 nan 0.000 0.452 364 L N 1.914 123.030 121.223 -0.177 0.000 2.480 364 L HA 0.146 4.486 4.340 -0.000 0.000 0.243 364 L C -0.160 176.832 176.870 0.204 0.000 1.315 364 L CA 0.039 54.692 54.840 -0.311 0.000 1.231 364 L CB -0.481 41.172 42.059 -0.678 0.000 1.444 364 L HN 0.047 nan 8.230 nan 0.000 0.409 365 K N 0.415 121.018 120.400 0.339 0.000 2.235 365 K HA 0.144 4.464 4.320 -0.000 0.000 0.266 365 K C 0.932 177.788 176.600 0.427 0.000 0.980 365 K CA -0.572 55.925 56.287 0.350 0.000 0.849 365 K CB 1.729 34.366 32.500 0.228 0.000 1.098 365 K HN 0.229 nan 8.250 nan 0.000 0.445 366 H N 3.020 122.251 119.070 0.267 0.000 2.289 366 H HA -0.193 4.363 4.556 -0.000 0.000 0.294 366 H C -0.163 175.179 175.328 0.023 0.000 1.095 366 H CA 1.683 57.792 56.048 0.101 0.000 1.256 366 H CB 0.475 30.263 29.762 0.044 0.000 1.359 366 H HN 0.622 nan 8.280 nan 0.000 0.487 367 N N 0.938 119.755 118.700 0.194 0.000 2.411 367 N HA 0.011 4.751 4.740 -0.000 0.000 0.259 367 N C -1.845 173.706 175.510 0.068 0.000 1.103 367 N CA -1.432 51.684 53.050 0.110 0.000 0.954 367 N CB 1.585 40.155 38.487 0.138 0.000 1.085 367 N HN 0.082 nan 8.380 nan 0.000 0.485 368 P HA -0.207 nan 4.420 nan 0.000 0.216 368 P C 1.145 178.480 177.300 0.059 0.000 1.153 368 P CA 1.261 64.381 63.100 0.033 0.000 0.858 368 P CB 0.099 31.792 31.700 -0.010 0.000 0.789 369 S N -0.977 114.752 115.700 0.048 0.000 2.469 369 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 369 S C 1.760 176.398 174.600 0.064 0.000 0.998 369 S CA 0.973 59.203 58.200 0.050 0.000 0.957 369 S CB -1.106 62.118 63.200 0.039 0.000 0.764 369 S HN 0.306 nan 8.310 nan 0.000 0.514 370 Q N 0.270 120.118 119.800 0.079 0.000 2.408 370 Q HA 0.205 4.545 4.340 -0.000 0.000 0.205 370 Q C 0.277 176.337 176.000 0.100 0.000 0.919 370 Q CA 0.025 55.881 55.803 0.088 0.000 0.932 370 Q CB 0.198 28.995 28.738 0.099 0.000 1.058 370 Q HN 0.543 nan 8.270 nan 0.000 0.517 371 R N 2.189 122.754 120.500 0.109 0.000 2.490 371 R HA 0.166 4.506 4.340 -0.000 0.000 0.280 371 R C -2.144 174.216 176.300 0.100 0.000 1.077 371 R CA -1.491 54.679 56.100 0.116 0.000 1.065 371 R CB 0.069 30.453 30.300 0.140 0.000 1.003 371 R HN 0.012 nan 8.270 nan 0.000 0.470 372 P HA -0.007 nan 4.420 nan 0.000 0.275 372 P C -0.406 176.949 177.300 0.092 0.000 1.270 372 P CA -0.086 63.068 63.100 0.089 0.000 0.791 372 P CB 0.590 32.345 31.700 0.091 0.000 1.089 373 M N -0.254 119.398 119.600 0.086 0.000 2.227 373 M HA 0.144 4.624 4.480 -0.000 0.000 0.316 373 M C 1.750 178.094 176.300 0.074 0.000 1.144 373 M CA -0.290 55.062 55.300 0.087 0.000 1.121 373 M CB 0.148 32.796 32.600 0.079 0.000 1.440 373 M HN 0.181 nan 8.290 nan 0.000 0.473 374 L N 0.472 121.727 121.223 0.053 0.000 2.201 374 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 374 L C 2.570 179.466 176.870 0.043 0.000 1.105 374 L CA 1.072 55.925 54.840 0.021 0.000 0.775 374 L CB -0.643 41.382 42.059 -0.056 0.000 0.913 374 L HN 0.701 nan 8.230 nan 0.000 0.440 375 R N 0.863 121.395 120.500 0.052 0.000 2.103 375 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 375 R C 1.907 178.252 176.300 0.076 0.000 1.142 375 R CA 1.944 58.080 56.100 0.060 0.000 0.960 375 R CB -0.144 30.192 30.300 0.059 0.000 0.858 375 R HN 0.503 nan 8.270 nan 0.000 0.439 376 E N -0.408 119.844 120.200 0.085 0.000 2.274 376 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 376 E C 1.940 178.632 176.600 0.153 0.000 0.996 376 E CA 0.932 57.399 56.400 0.113 0.000 0.840 376 E CB 0.201 29.967 29.700 0.110 0.000 0.772 376 E HN 0.194 nan 8.360 nan 0.000 0.491 377 V N 1.299 121.283 119.914 0.117 0.000 2.323 377 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 377 V C 2.222 178.399 176.094 0.139 0.000 1.041 377 V CA 1.290 63.660 62.300 0.116 0.000 1.025 377 V CB -0.351 31.515 31.823 0.071 0.000 0.656 377 V HN 0.243 nan 8.190 nan 0.000 0.451 378 L N 0.741 122.027 121.223 0.105 0.000 2.275 378 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 378 L C 2.411 179.339 176.870 0.097 0.000 1.119 378 L CA 1.655 56.550 54.840 0.092 0.000 0.790 378 L CB -0.410 41.691 42.059 0.070 0.000 0.919 378 L HN 0.580 nan 8.230 nan 0.000 0.443 379 E N -1.032 119.234 120.200 0.110 0.000 2.498 379 E HA -0.082 4.268 4.350 -0.000 0.000 0.203 379 E C 0.393 177.061 176.600 0.113 0.000 1.013 379 E CA -0.388 56.066 56.400 0.090 0.000 0.927 379 E CB -0.097 29.642 29.700 0.065 0.000 1.012 379 E HN 0.439 nan 8.360 nan 0.000 0.482 380 H N 2.453 121.570 119.070 0.079 0.000 3.004 380 H HA 0.041 4.597 4.556 0.000 0.000 0.316 380 H C -1.635 173.763 175.328 0.118 0.000 1.014 380 H CA -0.906 55.204 56.048 0.105 0.000 1.454 380 H CB 1.291 31.136 29.762 0.138 0.000 1.472 380 H HN -0.112 nan 8.280 nan 0.000 0.571 381 P HA -0.232 nan 4.420 nan 0.000 0.218 381 P C 0.971 178.376 177.300 0.175 0.000 1.152 381 P CA 1.468 64.567 63.100 -0.001 0.000 0.857 381 P CB -0.062 31.581 31.700 -0.096 0.000 0.787 382 W N -0.436 120.983 121.300 0.198 0.000 2.453 382 W HA -0.063 4.596 4.660 -0.000 0.000 0.289 382 W C 1.841 178.438 176.519 0.130 0.000 1.215 382 W CA 0.853 58.307 57.345 0.182 0.000 1.297 382 W CB -0.409 29.190 29.460 0.231 0.000 1.113 382 W HN -0.244 nan 8.180 nan 0.000 0.551 383 I N 0.769 121.510 120.570 0.285 0.000 2.163 383 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 383 I C 2.628 178.715 176.117 -0.049 0.000 1.081 383 I CA 2.274 63.605 61.300 0.053 0.000 1.353 383 I CB -1.899 36.210 38.000 0.181 0.000 1.054 383 I HN 0.137 nan 8.210 nan 0.000 0.407 384 T N -0.499 114.065 114.554 0.018 0.000 2.867 384 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 384 T C 1.987 176.649 174.700 -0.063 0.000 1.057 384 T CA 1.068 63.158 62.100 -0.016 0.000 1.136 384 T CB -0.419 68.456 68.868 0.011 0.000 0.874 384 T HN 0.259 nan 8.240 nan 0.000 0.466 385 A N 2.234 125.003 122.820 -0.084 0.000 1.969 385 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 385 A C 2.374 179.843 177.584 -0.191 0.000 1.169 385 A CA 1.304 53.272 52.037 -0.115 0.000 0.635 385 A CB -0.381 18.566 19.000 -0.089 0.000 0.810 385 A HN 0.613 nan 8.150 nan 0.000 0.445 386 N N -1.011 117.502 118.700 -0.311 0.000 2.332 386 N HA 0.047 4.787 4.740 -0.000 0.000 0.190 386 N C 0.449 175.792 175.510 -0.279 0.000 1.117 386 N CA 0.312 53.143 53.050 -0.365 0.000 0.883 386 N CB 0.268 38.362 38.487 -0.654 0.000 1.089 386 N HN 0.318 nan 8.380 nan 0.000 0.480 387 S N 0.867 116.431 115.700 -0.227 0.000 2.564 387 S HA 0.240 4.710 4.470 -0.000 0.000 0.278 387 S C 0.368 174.897 174.600 -0.119 0.000 1.333 387 S CA -0.357 57.749 58.200 -0.157 0.000 1.048 387 S CB 0.678 63.819 63.200 -0.099 0.000 0.900 387 S HN 0.078 nan 8.310 nan 0.000 0.505 388 S N 2.927 118.561 115.700 -0.110 0.000 2.614 388 S HA 0.672 5.142 4.470 -0.000 0.000 0.265 388 S C 0.500 175.065 174.600 -0.058 0.000 1.303 388 S CA -0.613 57.535 58.200 -0.086 0.000 1.000 388 S CB 1.068 64.213 63.200 -0.093 0.000 0.935 388 S HN 0.993 nan 8.310 nan 0.000 0.551 389 K N 0.000 120.372 120.400 -0.047 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 389 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543