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 1tw1_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.859 176.870 -0.018 0.000 1.165 131 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 131 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 132 T N -2.313 112.231 114.554 -0.016 0.000 2.858 132 T HA 0.871 5.220 4.350 -0.001 0.000 0.285 132 T C 0.035 174.723 174.700 -0.019 0.000 1.052 132 T CA -0.290 61.801 62.100 -0.016 0.000 1.009 132 T CB 1.915 70.776 68.868 -0.010 0.000 1.241 132 T HN 0.925 nan 8.240 nan 0.000 0.542 133 A N -0.056 122.751 122.820 -0.022 0.000 2.520 133 A HA 0.423 4.742 4.320 -0.001 0.000 0.235 133 A C 0.705 178.281 177.584 -0.013 0.000 1.065 133 A CA -0.555 51.465 52.037 -0.028 0.000 0.764 133 A CB -0.788 18.193 19.000 -0.032 0.000 1.002 133 A HN 0.993 nan 8.150 nan 0.000 0.502 134 c N 3.479 122.073 118.600 -0.010 0.000 2.605 134 c HA 0.442 5.011 4.570 -0.001 0.000 0.404 134 c C -1.240 172.863 174.090 0.022 0.000 1.284 134 c CA -0.597 55.741 56.329 0.014 0.000 2.199 134 c CB -0.196 42.335 42.510 0.035 0.000 2.647 134 c HN 0.816 nan 8.230 nan 0.000 0.604 135 P HA -0.017 nan 4.420 nan 0.000 0.269 135 P C 0.440 177.765 177.300 0.042 0.000 1.211 135 P CA 0.357 63.475 63.100 0.030 0.000 0.781 135 P CB 0.536 32.253 31.700 0.027 0.000 0.877 136 E N 0.445 120.672 120.200 0.044 0.000 2.204 136 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 136 E C -0.008 176.626 176.600 0.056 0.000 0.990 136 E CA 0.932 57.367 56.400 0.059 0.000 0.821 136 E CB 0.267 30.001 29.700 0.057 0.000 0.750 136 E HN 0.388 nan 8.360 nan 0.000 0.477 137 E N 1.038 121.264 120.200 0.043 0.000 2.185 137 E HA 0.117 4.466 4.350 -0.001 0.000 0.261 137 E C -1.287 175.320 176.600 0.012 0.000 0.879 137 E CA -0.285 56.131 56.400 0.028 0.000 0.756 137 E CB 1.810 31.537 29.700 0.046 0.000 1.152 137 E HN 0.016 nan 8.360 nan 0.000 0.416 138 S N 4.158 119.850 115.700 -0.013 0.000 2.549 138 S HA 0.094 4.564 4.470 -0.001 0.000 0.286 138 S C -1.234 173.356 174.600 -0.017 0.000 1.314 138 S CA -0.831 57.363 58.200 -0.010 0.000 1.062 138 S CB 0.570 63.755 63.200 -0.025 0.000 0.865 138 S HN 0.293 nan 8.310 nan 0.000 0.498 139 P HA 0.051 nan 4.420 nan 0.000 0.241 139 P C 0.950 178.251 177.300 0.001 0.000 1.191 139 P CA 0.538 63.642 63.100 0.007 0.000 0.771 139 P CB 0.060 31.769 31.700 0.014 0.000 0.929 140 L N -1.379 119.838 121.223 -0.010 0.000 2.509 140 L HA 0.066 4.405 4.340 -0.001 0.000 0.222 140 L C 0.826 177.677 176.870 -0.033 0.000 1.123 140 L CA -0.280 54.550 54.840 -0.016 0.000 0.856 140 L CB -0.559 41.491 42.059 -0.015 0.000 0.985 140 L HN -0.084 nan 8.230 nan 0.000 0.456 141 L N 0.583 121.769 121.223 -0.062 0.000 2.525 141 L HA -0.071 4.268 4.340 -0.001 0.000 0.278 141 L C 1.138 178.024 176.870 0.027 0.000 1.218 141 L CA 0.726 55.511 54.840 -0.092 0.000 0.878 141 L CB 0.893 42.761 42.059 -0.319 0.000 1.127 141 L HN -0.023 nan 8.230 nan 0.000 0.492 142 V N 0.476 120.420 119.914 0.050 0.000 3.645 142 V HA 0.659 4.778 4.120 -0.001 0.000 0.275 142 V C 1.100 177.261 176.094 0.111 0.000 1.356 142 V CA 0.649 62.989 62.300 0.067 0.000 1.051 142 V CB -0.111 31.724 31.823 0.019 0.000 0.828 142 V HN 1.079 nan 8.190 nan 0.000 0.441 143 G N 1.577 110.507 108.800 0.217 0.000 2.596 143 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.258 143 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.258 143 G C -2.439 172.498 174.900 0.062 0.000 1.207 143 G CA -0.028 45.175 45.100 0.173 0.000 0.954 143 G HN 0.684 nan 8.290 nan 0.000 0.551 144 P HA 0.439 nan 4.420 nan 0.000 0.276 144 P C -0.416 176.864 177.300 -0.034 0.000 1.235 144 P CA 0.467 63.546 63.100 -0.035 0.000 0.772 144 P CB 0.700 32.364 31.700 -0.060 0.000 0.871 145 M N 2.524 122.094 119.600 -0.050 0.000 2.662 145 M HA 0.454 4.933 4.480 -0.001 0.000 0.310 145 M C -0.126 176.127 176.300 -0.079 0.000 1.204 145 M CA -1.072 54.196 55.300 -0.053 0.000 0.891 145 M CB 2.062 34.628 32.600 -0.056 0.000 1.732 145 M HN 0.095 nan 8.290 nan 0.000 0.467 146 L N 3.231 124.417 121.223 -0.061 0.000 2.264 146 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 146 L C -0.929 175.857 176.870 -0.141 0.000 1.044 146 L CA -0.628 54.161 54.840 -0.084 0.000 0.807 146 L CB 0.663 42.698 42.059 -0.039 0.000 1.192 146 L HN 0.476 nan 8.230 nan 0.000 0.425 147 I N 3.401 123.799 120.570 -0.288 0.000 2.354 147 I HA 0.419 4.588 4.170 -0.001 0.000 0.286 147 I C -0.087 175.634 176.117 -0.660 0.000 1.007 147 I CA -0.334 60.603 61.300 -0.605 0.000 1.167 147 I CB 1.288 38.872 38.000 -0.695 0.000 1.320 147 I HN 0.690 nan 8.210 nan 0.000 0.458 148 E N 5.168 125.017 120.200 -0.586 0.000 2.343 148 E HA 0.509 4.859 4.350 -0.001 0.000 0.270 148 E C -1.205 174.994 176.600 -0.668 0.000 0.895 148 E CA -0.563 55.496 56.400 -0.567 0.000 0.767 148 E CB 2.487 32.088 29.700 -0.166 0.000 1.248 148 E HN 0.346 nan 8.360 nan 0.000 0.440 149 F N 1.921 121.839 119.950 -0.053 0.000 2.831 149 F HA 0.206 4.732 4.527 -0.001 0.000 0.355 149 F C 0.677 176.560 175.800 0.139 0.000 1.341 149 F CA -0.676 57.240 58.000 -0.138 0.000 1.201 149 F CB 0.318 39.044 39.000 -0.456 0.000 1.058 149 F HN 0.285 nan 8.300 nan 0.000 0.514 150 N N 0.784 119.629 118.700 0.242 0.000 2.401 150 N HA 0.248 4.987 4.740 -0.001 0.000 0.264 150 N C -0.611 174.984 175.510 0.142 0.000 1.238 150 N CA 0.052 53.206 53.050 0.173 0.000 0.889 150 N CB 0.145 38.686 38.487 0.090 0.000 1.196 150 N HN 0.299 nan 8.380 nan 0.000 0.511 151 I N 1.062 121.752 120.570 0.201 0.000 2.474 151 I HA 0.379 4.549 4.170 -0.001 0.000 0.294 151 I C -2.282 173.753 176.117 -0.136 0.000 1.005 151 I CA -2.158 59.142 61.300 0.001 0.000 1.113 151 I CB 2.650 40.575 38.000 -0.125 0.000 1.289 151 I HN -0.114 nan 8.210 nan 0.000 0.436 152 P HA 0.224 nan 4.420 nan 0.000 0.273 152 P C -0.435 176.715 177.300 -0.250 0.000 1.531 152 P CA -0.262 62.734 63.100 -0.172 0.000 1.027 152 P CB 0.784 32.430 31.700 -0.089 0.000 1.387 153 V N 3.702 123.375 119.914 -0.401 0.000 2.655 153 V HA 0.046 4.165 4.120 -0.001 0.000 0.300 153 V C 0.840 176.822 176.094 -0.188 0.000 1.044 153 V CA 0.666 62.736 62.300 -0.383 0.000 1.095 153 V CB 0.572 32.096 31.823 -0.497 0.000 0.952 153 V HN 0.558 nan 8.190 nan 0.000 0.485 154 D N 4.045 124.383 120.400 -0.104 0.000 2.440 154 D HA 0.271 4.910 4.640 -0.001 0.000 0.252 154 D C 0.862 177.161 176.300 -0.001 0.000 1.180 154 D CA -0.459 53.513 54.000 -0.046 0.000 0.894 154 D CB 1.421 42.202 40.800 -0.033 0.000 1.111 154 D HN 0.377 nan 8.370 nan 0.000 0.544 155 L N 2.704 123.932 121.223 0.009 0.000 2.081 155 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 155 L C 1.914 178.806 176.870 0.037 0.000 1.080 155 L CA 1.176 56.042 54.840 0.044 0.000 0.754 155 L CB -0.226 41.862 42.059 0.050 0.000 0.893 155 L HN 0.245 nan 8.230 nan 0.000 0.433 156 K N -0.045 120.367 120.400 0.020 0.000 2.026 156 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 156 K C 1.870 178.479 176.600 0.014 0.000 1.048 156 K CA 1.134 57.430 56.287 0.015 0.000 0.929 156 K CB -0.531 31.974 32.500 0.009 0.000 0.713 156 K HN 0.014 nan 8.250 nan 0.000 0.439 157 L N 0.011 121.245 121.223 0.017 0.000 2.012 157 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 157 L C 2.126 179.013 176.870 0.028 0.000 1.073 157 L CA 1.343 56.197 54.840 0.022 0.000 0.748 157 L CB -0.707 41.370 42.059 0.030 0.000 0.891 157 L HN -0.043 nan 8.230 nan 0.000 0.431 158 V N -0.500 119.446 119.914 0.053 0.000 2.287 158 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 158 V C 2.513 178.604 176.094 -0.005 0.000 1.053 158 V CA 1.986 64.313 62.300 0.046 0.000 1.027 158 V CB -0.667 31.220 31.823 0.107 0.000 0.646 158 V HN 0.590 nan 8.190 nan 0.000 0.447 159 E N 0.053 120.253 120.200 -0.000 0.000 2.085 159 E HA -0.322 4.027 4.350 -0.001 0.000 0.194 159 E C 2.329 178.910 176.600 -0.031 0.000 0.994 159 E CA 1.753 58.137 56.400 -0.028 0.000 0.801 159 E CB -0.216 29.478 29.700 -0.010 0.000 0.743 159 E HN 0.695 nan 8.360 nan 0.000 0.453 160 Q N 0.165 119.956 119.800 -0.016 0.000 2.096 160 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 160 Q C 1.929 177.914 176.000 -0.024 0.000 0.982 160 Q CA 1.846 57.639 55.803 -0.016 0.000 0.850 160 Q CB -0.017 28.717 28.738 -0.008 0.000 0.901 160 Q HN 0.456 nan 8.270 nan 0.000 0.422 161 Q N -0.345 119.437 119.800 -0.030 0.000 2.472 161 Q HA 0.042 4.381 4.340 -0.001 0.000 0.208 161 Q C -0.046 175.917 176.000 -0.062 0.000 0.958 161 Q CA 0.261 56.038 55.803 -0.044 0.000 0.932 161 Q CB 0.399 29.105 28.738 -0.054 0.000 1.007 161 Q HN 0.287 nan 8.270 nan 0.000 0.508 162 N N 0.596 119.256 118.700 -0.067 0.000 2.679 162 N HA 0.106 4.845 4.740 -0.001 0.000 0.302 162 N C -2.172 173.298 175.510 -0.066 0.000 1.941 162 N CA -0.798 52.201 53.050 -0.084 0.000 0.875 162 N CB 1.132 39.541 38.487 -0.130 0.000 1.278 162 N HN 0.109 nan 8.380 nan 0.000 0.490 163 P HA -0.153 nan 4.420 nan 0.000 0.218 163 P C 0.885 178.187 177.300 0.003 0.000 1.148 163 P CA 1.121 64.210 63.100 -0.019 0.000 0.822 163 P CB 0.477 32.170 31.700 -0.012 0.000 0.784 164 K N -0.434 119.990 120.400 0.039 0.000 2.504 164 K HA 0.078 4.398 4.320 -0.001 0.000 0.195 164 K C 0.510 177.215 176.600 0.175 0.000 1.036 164 K CA 0.132 56.494 56.287 0.126 0.000 0.984 164 K CB -0.041 32.613 32.500 0.257 0.000 0.788 164 K HN 0.064 nan 8.250 nan 0.000 0.488 165 V N 3.078 123.030 119.914 0.063 0.000 2.455 165 V HA 0.046 4.165 4.120 -0.001 0.000 0.273 165 V C 0.271 176.346 176.094 -0.031 0.000 1.045 165 V CA -0.150 62.158 62.300 0.014 0.000 0.976 165 V CB 0.820 32.545 31.823 -0.163 0.000 0.993 165 V HN 0.150 nan 8.190 nan 0.000 0.475 166 K N 3.871 124.249 120.400 -0.037 0.000 2.109 166 K HA 0.523 4.843 4.320 -0.001 0.000 0.243 166 K C -0.127 176.436 176.600 -0.062 0.000 1.006 166 K CA -0.902 55.350 56.287 -0.058 0.000 0.917 166 K CB 1.078 33.530 32.500 -0.081 0.000 1.081 166 K HN 0.430 nan 8.250 nan 0.000 0.468 167 L N 1.275 122.459 121.223 -0.065 0.000 2.628 167 L HA -0.190 4.149 4.340 -0.001 0.000 0.292 167 L C 1.174 177.997 176.870 -0.077 0.000 1.250 167 L CA 1.554 56.352 54.840 -0.071 0.000 0.892 167 L CB -0.142 41.871 42.059 -0.077 0.000 1.138 167 L HN 1.120 nan 8.230 nan 0.000 0.502 168 G N 2.244 110.992 108.800 -0.086 0.000 2.176 168 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 168 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 168 G C 0.841 175.714 174.900 -0.045 0.000 0.979 168 G CA 0.198 45.233 45.100 -0.109 0.000 0.641 168 G HN 1.657 nan 8.290 nan 0.000 0.530 169 G N -1.045 107.777 108.800 0.037 0.000 2.198 169 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.257 169 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.257 169 G C 0.306 175.287 174.900 0.133 0.000 1.042 169 G CA 0.860 46.081 45.100 0.202 0.000 0.791 169 G HN 0.852 nan 8.290 nan 0.000 0.502 170 R N -0.870 119.610 120.500 -0.034 0.000 2.404 170 R HA 0.666 5.006 4.340 -0.001 0.000 0.291 170 R C -0.616 175.562 176.300 -0.204 0.000 1.025 170 R CA -0.590 55.420 56.100 -0.151 0.000 0.991 170 R CB 1.467 31.668 30.300 -0.165 0.000 1.053 170 R HN 0.483 nan 8.270 nan 0.000 0.479 171 Y N -0.431 119.529 120.300 -0.568 0.000 2.519 171 Y HA 0.326 4.875 4.550 -0.001 0.000 0.336 171 Y C -1.423 174.265 175.900 -0.354 0.000 1.089 171 Y CA -0.355 57.464 58.100 -0.467 0.000 1.025 171 Y CB 2.326 40.459 38.460 -0.545 0.000 1.318 171 Y HN 0.503 nan 8.280 nan 0.000 0.452 172 T N 7.254 121.175 114.554 -1.055 0.000 2.921 172 T HA 0.399 4.748 4.350 -0.001 0.000 0.297 172 T C -2.971 171.157 174.700 -0.953 0.000 1.013 172 T CA -1.451 60.217 62.100 -0.718 0.000 0.990 172 T CB 1.918 70.549 68.868 -0.397 0.000 1.023 172 T HN 0.368 nan 8.240 nan 0.000 0.447 173 P HA 0.155 nan 4.420 nan 0.000 0.265 173 P C 0.625 177.805 177.300 -0.200 0.000 1.193 173 P CA -0.047 62.916 63.100 -0.228 0.000 0.765 173 P CB 0.538 32.239 31.700 0.002 0.000 0.823 174 M N 2.647 122.171 119.600 -0.126 0.000 2.466 174 M HA -0.081 4.398 4.480 -0.001 0.000 0.265 174 M C 0.725 177.002 176.300 -0.038 0.000 1.122 174 M CA 1.238 56.486 55.300 -0.086 0.000 1.157 174 M CB -0.016 32.553 32.600 -0.052 0.000 1.352 174 M HN 0.206 nan 8.290 nan 0.000 0.464 175 D N 1.107 121.503 120.400 -0.007 0.000 2.104 175 D HA -0.111 4.529 4.640 -0.001 0.000 0.194 175 D C 1.206 177.505 176.300 -0.001 0.000 0.994 175 D CA 1.249 55.254 54.000 0.008 0.000 0.830 175 D CB -0.543 40.276 40.800 0.033 0.000 0.959 175 D HN 0.553 nan 8.370 nan 0.000 0.452 176 c N -1.459 117.138 118.600 -0.004 0.000 3.292 176 c HA 0.662 5.231 4.570 -0.001 0.000 0.369 176 c C -0.943 173.135 174.090 -0.020 0.000 1.664 176 c CA -1.283 55.041 56.329 -0.009 0.000 1.204 176 c CB 1.173 43.685 42.510 0.004 0.000 1.978 176 c HN 0.055 nan 8.230 nan 0.000 0.435 177 I N 2.886 123.442 120.570 -0.024 0.000 2.307 177 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 177 I C 0.591 176.681 176.117 -0.045 0.000 1.021 177 I CA 0.666 61.945 61.300 -0.036 0.000 1.224 177 I CB 1.054 39.030 38.000 -0.040 0.000 1.376 177 I HN 0.873 nan 8.210 nan 0.000 0.470 178 S N 8.997 124.674 115.700 -0.038 0.000 2.537 178 S HA 0.449 4.918 4.470 -0.001 0.000 0.275 178 S C -1.193 173.316 174.600 -0.151 0.000 1.272 178 S CA -1.026 57.136 58.200 -0.062 0.000 1.050 178 S CB 1.086 64.314 63.200 0.047 0.000 0.961 178 S HN 0.508 nan 8.310 nan 0.000 0.496 179 P HA 0.112 nan 4.420 nan 0.000 0.251 179 P C -0.575 176.517 177.300 -0.347 0.000 1.223 179 P CA 0.207 63.085 63.100 -0.371 0.000 0.796 179 P CB 0.007 31.435 31.700 -0.453 0.000 1.068 180 H N 1.390 120.467 119.070 0.013 0.000 2.741 180 H HA 0.329 4.885 4.556 -0.001 0.000 0.282 180 H C 0.047 175.424 175.328 0.082 0.000 1.122 180 H CA -0.308 55.755 56.048 0.024 0.000 1.293 180 H CB 0.485 30.256 29.762 0.016 0.000 1.415 180 H HN 0.071 nan 8.280 nan 0.000 0.472 181 K N 3.187 123.684 120.400 0.161 0.000 2.296 181 K HA 0.310 4.630 4.320 -0.001 0.000 0.257 181 K C -0.489 176.289 176.600 0.296 0.000 1.088 181 K CA -0.431 55.989 56.287 0.221 0.000 0.980 181 K CB 1.119 33.670 32.500 0.085 0.000 1.430 181 K HN 0.217 nan 8.250 nan 0.000 0.441 182 V N 2.295 122.420 119.914 0.352 0.000 2.370 182 V HA 0.398 4.517 4.120 -0.001 0.000 0.279 182 V C 0.094 176.264 176.094 0.125 0.000 1.029 182 V CA -0.984 61.430 62.300 0.190 0.000 0.870 182 V CB 1.281 33.201 31.823 0.161 0.000 0.984 182 V HN 0.713 nan 8.190 nan 0.000 0.451 183 A N 6.677 129.235 122.820 -0.436 0.000 2.249 183 A HA 0.763 5.082 4.320 -0.001 0.000 0.314 183 A C -0.377 177.060 177.584 -0.244 0.000 1.290 183 A CA -0.438 51.196 52.037 -0.671 0.000 0.893 183 A CB 0.135 18.305 19.000 -1.384 0.000 1.165 183 A HN 0.811 nan 8.150 nan 0.000 0.530 184 I N 3.874 124.470 120.570 0.044 0.000 2.304 184 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 184 I C -0.490 175.672 176.117 0.075 0.000 1.018 184 I CA -0.031 61.309 61.300 0.066 0.000 1.260 184 I CB 0.969 39.104 38.000 0.226 0.000 1.390 184 I HN 0.500 nan 8.210 nan 0.000 0.475 185 I N 7.536 128.102 120.570 -0.006 0.000 2.354 185 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 185 I C -0.309 175.856 176.117 0.079 0.000 0.989 185 I CA -0.443 60.906 61.300 0.081 0.000 1.188 185 I CB 1.569 39.656 38.000 0.145 0.000 1.342 185 I HN 0.395 nan 8.210 nan 0.000 0.457 186 I N 8.146 128.730 120.570 0.023 0.000 2.439 186 I HA 0.322 4.491 4.170 -0.001 0.000 0.283 186 I C -2.341 173.841 176.117 0.109 0.000 1.023 186 I CA -2.054 59.232 61.300 -0.024 0.000 1.100 186 I CB 2.028 39.854 38.000 -0.291 0.000 1.238 186 I HN 0.266 nan 8.210 nan 0.000 0.445 187 P HA 0.163 nan 4.420 nan 0.000 0.271 187 P C -1.119 176.438 177.300 0.429 0.000 1.216 187 P CA 0.198 63.466 63.100 0.281 0.000 0.771 187 P CB 0.918 32.785 31.700 0.278 0.000 0.864 188 F N 2.979 123.095 119.950 0.277 0.000 2.641 188 F HA 0.610 5.136 4.527 -0.001 0.000 0.308 188 F C -1.038 174.926 175.800 0.274 0.000 1.105 188 F CA -0.760 57.365 58.000 0.208 0.000 0.964 188 F CB 2.209 41.256 39.000 0.078 0.000 1.294 188 F HN 0.279 nan 8.300 nan 0.000 0.442 189 R N 5.135 125.291 120.500 -0.573 0.000 2.937 189 R HA 0.156 4.496 4.340 -0.001 0.000 0.273 189 R C -1.075 174.804 176.300 -0.702 0.000 1.176 189 R CA -0.144 55.703 56.100 -0.421 0.000 1.132 189 R CB 1.012 31.356 30.300 0.073 0.000 1.270 189 R HN 1.039 nan 8.270 nan 0.000 0.425 190 N N 3.104 121.423 118.700 -0.636 0.000 2.714 190 N HA -0.179 4.560 4.740 -0.001 0.000 0.253 190 N C -0.804 174.373 175.510 -0.555 0.000 1.024 190 N CA 0.476 53.270 53.050 -0.427 0.000 0.726 190 N CB 0.044 38.382 38.487 -0.250 0.000 0.908 190 N HN 0.558 nan 8.380 nan 0.000 0.542 191 R N 0.971 120.988 120.500 -0.805 0.000 2.688 191 R HA 0.055 4.394 4.340 -0.001 0.000 0.396 191 R C 0.840 177.097 176.300 -0.072 0.000 1.081 191 R CA -0.338 55.441 56.100 -0.536 0.000 1.093 191 R CB 0.538 30.518 30.300 -0.533 0.000 1.338 191 R HN 0.374 nan 8.270 nan 0.000 0.613 192 Q N 1.045 120.875 119.800 0.051 0.000 2.124 192 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 192 Q C 1.314 177.370 176.000 0.094 0.000 0.977 192 Q CA 1.733 57.658 55.803 0.202 0.000 0.850 192 Q CB 0.394 29.222 28.738 0.150 0.000 0.901 192 Q HN 0.165 nan 8.270 nan 0.000 0.429 193 E N -0.863 119.343 120.200 0.010 0.000 2.152 193 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 193 E C 1.823 178.566 176.600 0.238 0.000 0.983 193 E CA 0.848 57.279 56.400 0.051 0.000 0.818 193 E CB -0.181 29.526 29.700 0.013 0.000 0.758 193 E HN 0.526 nan 8.360 nan 0.000 0.467 194 H N 0.670 119.802 119.070 0.104 0.000 2.363 194 H HA 0.042 4.597 4.556 -0.001 0.000 0.301 194 H C 2.169 177.640 175.328 0.237 0.000 1.074 194 H CA 0.437 56.572 56.048 0.146 0.000 1.354 194 H CB -0.457 29.317 29.762 0.020 0.000 1.397 194 H HN 0.068 nan 8.280 nan 0.000 0.516 195 L N 0.766 122.180 121.223 0.319 0.000 2.083 195 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 195 L C 1.913 178.917 176.870 0.224 0.000 1.083 195 L CA 1.478 56.448 54.840 0.216 0.000 0.752 195 L CB -0.161 41.932 42.059 0.057 0.000 0.899 195 L HN 0.254 nan 8.230 nan 0.000 0.433 196 K N -0.960 119.538 120.400 0.164 0.000 2.057 196 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 196 K C 1.966 178.682 176.600 0.193 0.000 1.049 196 K CA 1.634 57.981 56.287 0.100 0.000 0.931 196 K CB -0.331 32.141 32.500 -0.047 0.000 0.714 196 K HN 0.343 nan 8.250 nan 0.000 0.440 197 Y N -0.613 119.833 120.300 0.242 0.000 2.200 197 Y HA -0.265 4.284 4.550 -0.001 0.000 0.290 197 Y C 2.402 178.581 175.900 0.465 0.000 1.137 197 Y CA 0.956 59.261 58.100 0.342 0.000 1.163 197 Y CB -0.185 38.504 38.460 0.382 0.000 0.988 197 Y HN 0.226 nan 8.280 nan 0.000 0.518 198 W N 0.740 122.273 121.300 0.388 0.000 2.335 198 W HA -0.258 4.401 4.660 -0.001 0.000 0.311 198 W C 1.857 178.492 176.519 0.193 0.000 1.213 198 W CA 1.924 59.425 57.345 0.260 0.000 1.274 198 W CB -0.443 29.102 29.460 0.142 0.000 1.148 198 W HN -0.038 nan 8.180 nan 0.000 0.498 199 L N -0.840 120.717 121.223 0.557 0.000 2.017 199 L HA -0.272 4.068 4.340 -0.001 0.000 0.208 199 L C 2.443 179.466 176.870 0.256 0.000 1.073 199 L CA 1.835 56.935 54.840 0.432 0.000 0.745 199 L CB -1.538 40.774 42.059 0.422 0.000 0.894 199 L HN 0.099 nan 8.230 nan 0.000 0.432 200 Y N -0.263 120.094 120.300 0.094 0.000 2.151 200 Y HA -0.346 4.203 4.550 -0.001 0.000 0.284 200 Y C 2.323 178.121 175.900 -0.170 0.000 1.166 200 Y CA 1.814 59.872 58.100 -0.070 0.000 1.163 200 Y CB -0.375 37.984 38.460 -0.167 0.000 0.974 200 Y HN 0.053 nan 8.280 nan 0.000 0.511 201 Y N -1.763 118.548 120.300 0.019 0.000 2.301 201 Y HA -0.121 4.428 4.550 -0.001 0.000 0.295 201 Y C 2.268 177.936 175.900 -0.386 0.000 1.119 201 Y CA 0.279 58.263 58.100 -0.193 0.000 1.162 201 Y CB -0.087 38.342 38.460 -0.052 0.000 1.046 201 Y HN 0.067 nan 8.280 nan 0.000 0.538 202 L N -0.483 120.475 121.223 -0.443 0.000 2.072 202 L HA -0.218 4.121 4.340 -0.001 0.000 0.205 202 L C 2.257 178.787 176.870 -0.567 0.000 1.079 202 L CA 1.813 56.184 54.840 -0.781 0.000 0.752 202 L CB -1.408 39.660 42.059 -1.653 0.000 0.906 202 L HN 0.393 nan 8.230 nan 0.000 0.436 203 H N -0.125 118.755 119.070 -0.316 0.000 2.353 203 H HA -0.115 4.441 4.556 -0.001 0.000 0.298 203 H C -0.346 174.855 175.328 -0.213 0.000 1.103 203 H CA 1.822 57.771 56.048 -0.165 0.000 1.293 203 H CB -1.287 28.459 29.762 -0.026 0.000 1.372 203 H HN 0.287 nan 8.280 nan 0.000 0.501 204 P HA -0.063 nan 4.420 nan 0.000 0.217 204 P C 1.826 179.012 177.300 -0.191 0.000 1.151 204 P CA 0.893 63.895 63.100 -0.163 0.000 0.828 204 P CB -0.004 31.580 31.700 -0.193 0.000 0.788 205 I N -1.026 119.399 120.570 -0.242 0.000 2.113 205 I HA -0.246 3.923 4.170 -0.001 0.000 0.238 205 I C 2.243 178.187 176.117 -0.288 0.000 1.070 205 I CA 1.477 62.618 61.300 -0.265 0.000 1.332 205 I CB -0.813 36.980 38.000 -0.346 0.000 1.044 205 I HN -0.137 nan 8.210 nan 0.000 0.402 206 L N -0.027 120.952 121.223 -0.406 0.000 2.081 206 L HA -0.288 4.051 4.340 -0.001 0.000 0.212 206 L C 2.626 179.400 176.870 -0.160 0.000 1.080 206 L CA 1.547 56.130 54.840 -0.430 0.000 0.754 206 L CB -0.751 40.742 42.059 -0.943 0.000 0.893 206 L HN 0.343 nan 8.230 nan 0.000 0.433 207 Q N -0.382 119.325 119.800 -0.154 0.000 2.084 207 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 207 Q C 2.389 178.347 176.000 -0.071 0.000 0.978 207 Q CA 1.249 56.916 55.803 -0.227 0.000 0.844 207 Q CB -0.073 28.364 28.738 -0.502 0.000 0.898 207 Q HN 0.413 nan 8.270 nan 0.000 0.426 208 R N 0.422 120.863 120.500 -0.099 0.000 2.152 208 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 208 R C 1.788 178.062 176.300 -0.043 0.000 1.117 208 R CA 0.983 57.044 56.100 -0.065 0.000 0.981 208 R CB -0.049 30.196 30.300 -0.091 0.000 0.870 208 R HN 0.381 nan 8.270 nan 0.000 0.451 209 Q N 0.346 120.119 119.800 -0.046 0.000 2.482 209 Q HA -0.032 4.307 4.340 -0.001 0.000 0.209 209 Q C -0.265 175.776 176.000 0.068 0.000 0.961 209 Q CA 0.125 55.916 55.803 -0.020 0.000 0.945 209 Q CB 0.331 29.041 28.738 -0.046 0.000 1.012 209 Q HN 0.208 nan 8.270 nan 0.000 0.515 210 Q N 0.110 119.987 119.800 0.129 0.000 2.460 210 Q HA -0.199 4.141 4.340 -0.001 0.000 0.311 210 Q C -1.115 175.038 176.000 0.256 0.000 1.396 210 Q CA 0.269 56.194 55.803 0.204 0.000 0.838 210 Q CB -1.715 27.102 28.738 0.132 0.000 1.140 210 Q HN 0.385 nan 8.270 nan 0.000 0.415 211 L N -0.233 121.197 121.223 0.344 0.000 2.334 211 L HA 0.517 4.856 4.340 -0.001 0.000 0.272 211 L C 0.286 177.427 176.870 0.451 0.000 1.020 211 L CA -0.934 54.135 54.840 0.382 0.000 0.812 211 L CB 1.173 43.442 42.059 0.349 0.000 1.264 211 L HN -0.010 nan 8.230 nan 0.000 0.439 212 D N 1.406 122.003 120.400 0.329 0.000 2.467 212 D HA 0.324 4.963 4.640 -0.001 0.000 0.220 212 D C -1.135 175.361 176.300 0.327 0.000 1.103 212 D CA -0.074 54.047 54.000 0.202 0.000 0.886 212 D CB 0.246 41.128 40.800 0.137 0.000 1.025 212 D HN 0.301 nan 8.370 nan 0.000 0.514 213 Y N 0.819 121.263 120.300 0.240 0.000 2.634 213 Y HA 0.879 5.429 4.550 -0.001 0.000 0.340 213 Y C -0.325 175.751 175.900 0.293 0.000 1.058 213 Y CA -1.446 56.827 58.100 0.288 0.000 1.081 213 Y CB 1.304 39.904 38.460 0.233 0.000 1.295 213 Y HN 0.233 nan 8.280 nan 0.000 0.487 214 G N 1.631 110.763 108.800 0.554 0.000 2.667 214 G HA2 0.618 4.577 3.960 -0.001 0.000 0.298 214 G HA3 0.618 4.577 3.960 -0.001 0.000 0.298 214 G C -2.027 173.068 174.900 0.325 0.000 1.377 214 G CA -0.959 44.364 45.100 0.372 0.000 0.964 214 G HN 0.536 nan 8.290 nan 0.000 0.493 215 I N 1.136 121.765 120.570 0.098 0.000 2.354 215 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 215 I C -1.130 174.840 176.117 -0.245 0.000 0.989 215 I CA -1.325 60.028 61.300 0.088 0.000 1.188 215 I CB 1.033 39.180 38.000 0.244 0.000 1.342 215 I HN 0.376 nan 8.210 nan 0.000 0.457 216 Y N 4.664 124.993 120.300 0.049 0.000 2.338 216 Y HA 0.442 4.991 4.550 -0.001 0.000 0.333 216 Y C -0.004 175.890 175.900 -0.010 0.000 0.968 216 Y CA -0.862 57.267 58.100 0.048 0.000 1.123 216 Y CB 2.115 40.586 38.460 0.018 0.000 1.165 216 Y HN 0.186 nan 8.280 nan 0.000 0.452 217 V N 5.806 125.789 119.914 0.115 0.000 2.328 217 V HA 0.294 4.413 4.120 -0.001 0.000 0.278 217 V C -0.328 175.809 176.094 0.072 0.000 1.021 217 V CA -0.643 61.642 62.300 -0.026 0.000 0.838 217 V CB 0.704 32.377 31.823 -0.250 0.000 0.999 217 V HN 0.497 nan 8.190 nan 0.000 0.447 218 I N 4.570 125.211 120.570 0.119 0.000 2.281 218 I HA 0.263 4.432 4.170 -0.001 0.000 0.293 218 I C 0.348 176.593 176.117 0.214 0.000 1.085 218 I CA -0.297 61.087 61.300 0.139 0.000 1.257 218 I CB 0.340 38.398 38.000 0.096 0.000 1.430 218 I HN 0.544 nan 8.210 nan 0.000 0.489 219 N N 5.618 124.455 118.700 0.229 0.000 2.422 219 N HA 0.063 4.803 4.740 -0.001 0.000 0.264 219 N C -0.175 175.493 175.510 0.263 0.000 1.063 219 N CA -0.164 53.100 53.050 0.357 0.000 0.959 219 N CB 0.858 39.548 38.487 0.339 0.000 1.087 219 N HN 0.518 nan 8.380 nan 0.000 0.483 220 Q N 2.952 122.920 119.800 0.279 0.000 2.293 220 Q HA 0.407 4.747 4.340 -0.001 0.000 0.263 220 Q C -0.466 175.652 176.000 0.197 0.000 1.002 220 Q CA -0.733 55.188 55.803 0.196 0.000 0.910 220 Q CB 0.564 29.410 28.738 0.179 0.000 1.185 220 Q HN 0.741 nan 8.270 nan 0.000 0.401 221 A N 3.524 126.442 122.820 0.164 0.000 2.346 221 A HA 0.642 4.962 4.320 -0.001 0.000 0.252 221 A C 0.656 178.321 177.584 0.135 0.000 1.089 221 A CA 0.491 52.615 52.037 0.146 0.000 0.797 221 A CB -0.182 18.895 19.000 0.129 0.000 1.047 221 A HN 1.196 nan 8.150 nan 0.000 0.494 222 G N -0.087 108.781 108.800 0.113 0.000 2.750 222 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.228 222 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.228 222 G C -0.118 174.843 174.900 0.103 0.000 1.367 222 G CA 0.234 45.392 45.100 0.097 0.000 0.871 222 G HN 0.849 nan 8.290 nan 0.000 0.560 223 E N -0.111 120.139 120.200 0.084 0.000 2.968 223 E HA 0.281 4.631 4.350 -0.001 0.000 0.202 223 E C 0.981 177.629 176.600 0.079 0.000 0.979 223 E CA 0.583 57.033 56.400 0.083 0.000 1.192 223 E CB 0.384 30.118 29.700 0.055 0.000 1.059 223 E HN 0.845 nan 8.360 nan 0.000 0.470 224 S N -0.255 115.493 115.700 0.080 0.000 2.669 224 S HA 0.400 4.869 4.470 -0.001 0.000 0.270 224 S C 0.659 175.323 174.600 0.107 0.000 1.225 224 S CA -0.794 57.432 58.200 0.043 0.000 0.991 224 S CB 1.179 64.368 63.200 -0.019 0.000 0.987 224 S HN 0.072 nan 8.310 nan 0.000 0.552 225 M N 1.754 121.398 119.600 0.073 0.000 2.226 225 M HA 0.097 4.576 4.480 -0.001 0.000 0.377 225 M C -0.419 176.129 176.300 0.412 0.000 1.309 225 M CA -0.038 55.386 55.300 0.207 0.000 0.874 225 M CB -0.847 31.837 32.600 0.141 0.000 1.902 225 M HN 0.636 nan 8.290 nan 0.000 0.485 226 F N 4.384 124.488 119.950 0.257 0.000 2.496 226 F HA 0.213 4.739 4.527 -0.001 0.000 0.344 226 F C 0.545 176.512 175.800 0.278 0.000 1.155 226 F CA 0.277 58.421 58.000 0.239 0.000 1.302 226 F CB 0.337 39.426 39.000 0.150 0.000 1.159 226 F HN 0.677 nan 8.300 nan 0.000 0.595 227 N N 4.318 122.655 118.700 -0.605 0.000 2.707 227 N HA 0.162 4.901 4.740 -0.001 0.000 0.249 227 N C 0.856 175.984 175.510 -0.636 0.000 1.299 227 N CA -0.497 52.257 53.050 -0.494 0.000 0.769 227 N CB 0.395 38.469 38.487 -0.689 0.000 1.236 227 N HN 0.761 nan 8.380 nan 0.000 0.524 228 R N 2.052 122.306 120.500 -0.411 0.000 2.143 228 R HA -0.242 4.097 4.340 -0.001 0.000 0.239 228 R C 1.797 177.984 176.300 -0.188 0.000 1.126 228 R CA 2.573 58.567 56.100 -0.176 0.000 0.927 228 R CB -0.321 30.008 30.300 0.048 0.000 0.860 228 R HN 0.536 nan 8.270 nan 0.000 0.433 229 A N 0.849 123.545 122.820 -0.208 0.000 1.917 229 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 229 A C 2.187 179.698 177.584 -0.120 0.000 1.182 229 A CA 1.959 53.899 52.037 -0.162 0.000 0.633 229 A CB -0.646 18.220 19.000 -0.223 0.000 0.819 229 A HN 0.523 nan 8.150 nan 0.000 0.448 230 K N -1.072 119.183 120.400 -0.242 0.000 2.097 230 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 230 K C 1.731 178.225 176.600 -0.177 0.000 1.049 230 K CA 1.153 57.305 56.287 -0.225 0.000 0.933 230 K CB -0.216 32.067 32.500 -0.362 0.000 0.717 230 K HN 0.297 nan 8.250 nan 0.000 0.442 231 L N 1.297 122.400 121.223 -0.200 0.000 2.083 231 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 231 L C 2.020 178.865 176.870 -0.043 0.000 1.083 231 L CA 1.445 56.201 54.840 -0.140 0.000 0.752 231 L CB -0.650 41.320 42.059 -0.150 0.000 0.899 231 L HN 0.245 nan 8.230 nan 0.000 0.433 232 L N -1.037 120.193 121.223 0.012 0.000 2.093 232 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 232 L C 2.231 179.149 176.870 0.079 0.000 1.085 232 L CA 0.776 55.689 54.840 0.122 0.000 0.755 232 L CB -0.608 41.524 42.059 0.121 0.000 0.904 232 L HN 0.328 nan 8.230 nan 0.000 0.435 233 N N 0.012 118.728 118.700 0.026 0.000 2.120 233 N HA -0.133 4.607 4.740 -0.001 0.000 0.188 233 N C 1.935 177.459 175.510 0.022 0.000 1.024 233 N CA 1.110 54.197 53.050 0.063 0.000 0.852 233 N CB -0.385 38.118 38.487 0.027 0.000 1.003 233 N HN 0.092 nan 8.380 nan 0.000 0.424 234 V N 0.963 120.790 119.914 -0.145 0.000 2.332 234 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 234 V C 2.422 178.415 176.094 -0.168 0.000 1.055 234 V CA 2.064 64.138 62.300 -0.375 0.000 1.038 234 V CB -1.219 30.260 31.823 -0.572 0.000 0.651 234 V HN 0.353 nan 8.190 nan 0.000 0.450 235 G N -0.951 107.819 108.800 -0.050 0.000 2.422 235 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.218 235 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.218 235 G C 1.529 176.398 174.900 -0.052 0.000 1.146 235 G CA 0.998 46.088 45.100 -0.016 0.000 0.769 235 G HN 0.507 nan 8.290 nan 0.000 0.547 236 F N 1.558 121.387 119.950 -0.202 0.000 2.075 236 F HA 0.025 4.552 4.527 -0.001 0.000 0.297 236 F C 2.639 178.278 175.800 -0.268 0.000 1.113 236 F CA 1.907 59.635 58.000 -0.453 0.000 1.218 236 F CB -0.144 38.366 39.000 -0.817 0.000 0.984 236 F HN 0.018 nan 8.300 nan 0.000 0.472 237 K N -0.191 120.129 120.400 -0.133 0.000 2.097 237 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 237 K C 1.989 178.522 176.600 -0.111 0.000 1.050 237 K CA 1.378 57.577 56.287 -0.147 0.000 0.938 237 K CB -0.192 32.386 32.500 0.130 0.000 0.718 237 K HN 0.297 nan 8.250 nan 0.000 0.442 238 E N 0.578 120.730 120.200 -0.080 0.000 2.076 238 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 238 E C 2.058 178.577 176.600 -0.136 0.000 0.979 238 E CA 0.867 57.243 56.400 -0.040 0.000 0.807 238 E CB -0.176 29.524 29.700 -0.001 0.000 0.761 238 E HN 0.248 nan 8.360 nan 0.000 0.454 239 A N 1.525 124.136 122.820 -0.348 0.000 1.883 239 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 239 A C 2.372 179.959 177.584 0.006 0.000 1.186 239 A CA 1.341 53.059 52.037 -0.532 0.000 0.624 239 A CB -0.883 17.660 19.000 -0.763 0.000 0.822 239 A HN 0.208 nan 8.150 nan 0.000 0.444 240 L N -0.929 120.277 121.223 -0.028 0.000 2.265 240 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 240 L C 2.275 179.167 176.870 0.037 0.000 1.117 240 L CA 1.487 56.347 54.840 0.033 0.000 0.782 240 L CB -0.355 41.599 42.059 -0.176 0.000 0.914 240 L HN 0.365 nan 8.230 nan 0.000 0.441 241 K N -0.630 119.788 120.400 0.029 0.000 2.366 241 K HA -0.108 4.212 4.320 -0.001 0.000 0.198 241 K C 1.247 177.904 176.600 0.094 0.000 1.044 241 K CA 0.702 57.018 56.287 0.049 0.000 0.973 241 K CB 0.039 32.570 32.500 0.052 0.000 0.767 241 K HN 0.160 nan 8.250 nan 0.000 0.475 242 D N -0.890 119.605 120.400 0.159 0.000 2.201 242 D HA 0.001 4.640 4.640 -0.001 0.000 0.209 242 D C -0.567 175.885 176.300 0.254 0.000 0.961 242 D CA 0.864 55.005 54.000 0.236 0.000 0.861 242 D CB 0.411 41.445 40.800 0.390 0.000 0.997 242 D HN -0.006 nan 8.370 nan 0.000 0.486 243 Y N -0.057 120.249 120.300 0.011 0.000 2.641 243 Y HA 0.145 4.694 4.550 -0.001 0.000 0.333 243 Y C -1.515 174.213 175.900 -0.285 0.000 1.174 243 Y CA -1.446 56.511 58.100 -0.239 0.000 1.057 243 Y CB 1.119 39.258 38.460 -0.536 0.000 1.322 243 Y HN -0.150 nan 8.280 nan 0.000 0.457 244 D N 2.910 122.838 120.400 -0.786 0.000 2.671 244 D HA 0.034 4.674 4.640 -0.001 0.000 0.228 244 D C -0.660 175.319 176.300 -0.536 0.000 1.102 244 D CA 0.135 53.812 54.000 -0.538 0.000 1.044 244 D CB -1.061 39.460 40.800 -0.465 0.000 1.113 244 D HN 0.342 nan 8.370 nan 0.000 0.480 245 Y N 1.415 121.596 120.300 -0.197 0.000 2.480 245 Y HA 0.005 4.554 4.550 -0.001 0.000 0.338 245 Y C 1.771 177.568 175.900 -0.172 0.000 1.220 245 Y CA -0.128 57.854 58.100 -0.197 0.000 1.430 245 Y CB 0.566 38.813 38.460 -0.356 0.000 1.311 245 Y HN 0.269 nan 8.280 nan 0.000 0.575 246 N N -0.139 118.550 118.700 -0.018 0.000 2.159 246 N HA 0.131 4.870 4.740 -0.001 0.000 0.217 246 N C -0.993 174.537 175.510 0.034 0.000 1.223 246 N CA -0.202 52.885 53.050 0.062 0.000 0.896 246 N CB 0.444 38.958 38.487 0.044 0.000 1.064 246 N HN 0.396 nan 8.380 nan 0.000 0.518 247 c N 0.360 118.798 118.600 -0.270 0.000 2.782 247 c HA 0.746 5.315 4.570 -0.001 0.000 0.328 247 c C -2.030 171.579 174.090 -0.801 0.000 1.145 247 c CA -0.979 55.196 56.329 -0.257 0.000 1.358 247 c CB -0.181 42.294 42.510 -0.057 0.000 1.841 247 c HN 0.251 nan 8.230 nan 0.000 0.477 248 F N 4.725 124.611 119.950 -0.106 0.000 2.499 248 F HA 0.564 5.090 4.527 -0.001 0.000 0.333 248 F C 0.048 175.467 175.800 -0.635 0.000 1.138 248 F CA -0.732 57.004 58.000 -0.440 0.000 0.945 248 F CB 1.855 40.523 39.000 -0.553 0.000 1.181 248 F HN 0.311 nan 8.300 nan 0.000 0.435 249 V N 4.516 124.137 119.914 -0.489 0.000 2.370 249 V HA 0.378 4.497 4.120 -0.001 0.000 0.283 249 V C -0.609 175.208 176.094 -0.461 0.000 1.023 249 V CA -0.780 61.315 62.300 -0.342 0.000 0.857 249 V CB 1.014 32.773 31.823 -0.107 0.000 0.985 249 V HN 0.470 nan 8.190 nan 0.000 0.443 250 F N 3.294 123.303 119.950 0.098 0.000 2.411 250 F HA 0.652 5.178 4.527 -0.001 0.000 0.352 250 F C 0.502 176.332 175.800 0.051 0.000 1.123 250 F CA -0.205 57.856 58.000 0.103 0.000 1.044 250 F CB 1.884 40.993 39.000 0.182 0.000 1.135 250 F HN 0.429 nan 8.300 nan 0.000 0.461 251 S N 2.185 118.009 115.700 0.206 0.000 2.547 251 S HA 0.413 4.882 4.470 -0.001 0.000 0.281 251 S C -1.065 173.614 174.600 0.130 0.000 1.118 251 S CA -0.944 57.363 58.200 0.179 0.000 0.947 251 S CB 0.972 64.355 63.200 0.305 0.000 1.053 251 S HN 0.497 nan 8.310 nan 0.000 0.482 252 D N 2.195 122.688 120.400 0.155 0.000 2.382 252 D HA 0.057 4.697 4.640 -0.001 0.000 0.240 252 D C 1.219 177.584 176.300 0.108 0.000 1.146 252 D CA -0.099 53.987 54.000 0.143 0.000 0.897 252 D CB 1.273 42.185 40.800 0.187 0.000 1.197 252 D HN 0.292 nan 8.370 nan 0.000 0.432 253 V N 1.208 121.160 119.914 0.064 0.000 3.217 253 V HA -0.139 3.980 4.120 -0.001 0.000 0.264 253 V C 0.564 176.761 176.094 0.172 0.000 1.135 253 V CA 1.352 63.664 62.300 0.020 0.000 1.142 253 V CB -0.320 31.570 31.823 0.111 0.000 0.754 253 V HN 0.506 nan 8.190 nan 0.000 0.484 254 D N -1.221 119.250 120.400 0.118 0.000 2.462 254 D HA 0.179 4.818 4.640 -0.001 0.000 0.221 254 D C -0.187 176.112 176.300 -0.001 0.000 1.173 254 D CA -0.275 53.672 54.000 -0.088 0.000 0.831 254 D CB 0.150 40.728 40.800 -0.369 0.000 1.001 254 D HN 0.254 nan 8.370 nan 0.000 0.499 255 L N 1.453 122.817 121.223 0.235 0.000 2.313 255 L HA 0.454 4.794 4.340 -0.001 0.000 0.283 255 L C -0.722 176.293 176.870 0.242 0.000 1.013 255 L CA -0.989 53.993 54.840 0.238 0.000 0.816 255 L CB 1.533 43.749 42.059 0.262 0.000 1.236 255 L HN 0.051 nan 8.230 nan 0.000 0.419 256 I N 5.873 126.525 120.570 0.136 0.000 2.436 256 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 256 I C -2.285 173.823 176.117 -0.015 0.000 1.010 256 I CA -2.120 59.187 61.300 0.011 0.000 1.098 256 I CB 1.970 39.923 38.000 -0.078 0.000 1.266 256 I HN 0.320 nan 8.210 nan 0.000 0.434 257 P HA 0.293 nan 4.420 nan 0.000 0.275 257 P C 0.008 177.261 177.300 -0.077 0.000 1.227 257 P CA -0.350 62.752 63.100 0.004 0.000 0.781 257 P CB 1.272 33.003 31.700 0.051 0.000 0.906 258 M N 0.573 120.153 119.600 -0.035 0.000 2.441 258 M HA 0.126 4.605 4.480 -0.001 0.000 0.244 258 M C 0.719 176.990 176.300 -0.048 0.000 1.122 258 M CA 0.458 55.717 55.300 -0.068 0.000 1.041 258 M CB 0.050 32.626 32.600 -0.041 0.000 1.438 258 M HN 0.325 nan 8.290 nan 0.000 0.484 259 N N 1.014 119.707 118.700 -0.012 0.000 2.430 259 N HA 0.056 4.795 4.740 -0.001 0.000 0.290 259 N C -0.740 174.805 175.510 0.058 0.000 1.063 259 N CA -0.063 53.002 53.050 0.025 0.000 0.883 259 N CB 1.439 39.943 38.487 0.029 0.000 1.465 259 N HN 0.070 nan 8.380 nan 0.000 0.493 260 D N 1.787 122.223 120.400 0.059 0.000 2.392 260 D HA -0.111 4.528 4.640 -0.001 0.000 0.228 260 D C 0.552 176.854 176.300 0.004 0.000 1.003 260 D CA 1.014 55.012 54.000 -0.003 0.000 0.917 260 D CB -0.162 40.600 40.800 -0.063 0.000 0.890 260 D HN 0.533 nan 8.370 nan 0.000 0.532 261 H N -0.613 118.459 119.070 0.004 0.000 2.547 261 H HA 0.141 4.697 4.556 -0.001 0.000 0.266 261 H C 0.298 175.661 175.328 0.059 0.000 0.988 261 H CA 0.194 56.259 56.048 0.029 0.000 1.147 261 H CB -0.197 29.579 29.762 0.022 0.000 1.365 261 H HN 0.017 nan 8.280 nan 0.000 0.589 262 N N 1.446 120.241 118.700 0.157 0.000 3.188 262 N HA -0.027 4.713 4.740 -0.001 0.000 0.279 262 N C -0.790 174.854 175.510 0.224 0.000 1.213 262 N CA -0.057 53.088 53.050 0.158 0.000 1.138 262 N CB -0.310 38.262 38.487 0.141 0.000 1.417 262 N HN 0.039 nan 8.380 nan 0.000 0.526 263 T N 2.950 117.628 114.554 0.207 0.000 2.866 263 T HA -0.111 4.238 4.350 -0.001 0.000 0.293 263 T C 0.246 175.123 174.700 0.296 0.000 1.005 263 T CA 0.530 62.755 62.100 0.209 0.000 1.162 263 T CB 0.027 68.978 68.868 0.139 0.000 0.968 263 T HN 0.212 nan 8.240 nan 0.000 0.530 264 Y N 4.884 125.173 120.300 -0.019 0.000 2.735 264 Y HA 0.258 4.808 4.550 -0.001 0.000 0.354 264 Y C 1.195 177.077 175.900 -0.030 0.000 1.288 264 Y CA -0.840 57.251 58.100 -0.014 0.000 1.836 264 Y CB -0.660 37.758 38.460 -0.070 0.000 1.920 264 Y HN 0.575 nan 8.280 nan 0.000 0.438 265 R N -1.532 119.000 120.500 0.055 0.000 2.846 265 R HA 0.810 5.149 4.340 -0.001 0.000 0.263 265 R C -1.450 174.831 176.300 -0.033 0.000 1.080 265 R CA -0.779 55.263 56.100 -0.097 0.000 0.961 265 R CB 0.524 30.558 30.300 -0.443 0.000 1.231 265 R HN 0.139 nan 8.270 nan 0.000 0.465 266 c N 0.619 119.146 118.600 -0.122 0.000 2.364 266 c HA 0.704 5.273 4.570 -0.001 0.000 0.356 266 c C -0.534 173.429 174.090 -0.212 0.000 1.201 266 c CA -0.343 56.013 56.329 0.044 0.000 2.227 266 c CB -0.026 42.550 42.510 0.109 0.000 2.387 266 c HN 0.554 nan 8.230 nan 0.000 0.546 267 F N 0.226 120.225 119.950 0.082 0.000 2.746 267 F HA 0.400 4.926 4.527 -0.001 0.000 0.378 267 F C 1.645 177.502 175.800 0.094 0.000 1.165 267 F CA -0.680 57.370 58.000 0.083 0.000 1.089 267 F CB 0.344 39.387 39.000 0.070 0.000 1.439 267 F HN 0.537 nan 8.300 nan 0.000 0.516 268 S N -1.090 114.779 115.700 0.281 0.000 2.515 268 S HA 0.064 4.533 4.470 -0.001 0.000 0.231 268 S C 0.247 174.945 174.600 0.163 0.000 0.987 268 S CA 0.547 58.854 58.200 0.179 0.000 0.936 268 S CB -0.276 63.008 63.200 0.140 0.000 0.766 268 S HN 0.510 nan 8.310 nan 0.000 0.528 269 Q N 0.744 120.661 119.800 0.195 0.000 2.451 269 Q HA 0.530 4.869 4.340 -0.001 0.000 0.281 269 Q C -3.101 173.008 176.000 0.182 0.000 1.099 269 Q CA -2.419 53.469 55.803 0.141 0.000 0.806 269 Q CB 1.672 30.465 28.738 0.092 0.000 1.419 269 Q HN 0.037 nan 8.270 nan 0.000 0.427 270 P HA -0.023 nan 4.420 nan 0.000 0.264 270 P C -0.563 176.903 177.300 0.277 0.000 1.179 270 P CA 0.365 63.609 63.100 0.240 0.000 0.763 270 P CB 0.471 32.253 31.700 0.138 0.000 0.806 271 R N 2.404 123.104 120.500 0.333 0.000 2.387 271 R HA 0.293 4.633 4.340 -0.001 0.000 0.314 271 R C -0.781 175.635 176.300 0.193 0.000 0.958 271 R CA -0.446 55.773 56.100 0.197 0.000 0.846 271 R CB 0.291 30.682 30.300 0.151 0.000 1.147 271 R HN 0.539 nan 8.270 nan 0.000 0.447 272 H N 5.456 124.550 119.070 0.039 0.000 2.552 272 H HA 0.262 4.817 4.556 -0.001 0.000 0.311 272 H C 0.244 175.492 175.328 -0.134 0.000 1.071 272 H CA -0.293 55.682 56.048 -0.121 0.000 1.307 272 H CB 1.035 30.815 29.762 0.030 0.000 1.416 272 H HN 0.681 nan 8.280 nan 0.000 0.464 273 I N 2.827 123.128 120.570 -0.449 0.000 2.947 273 I HA -0.101 4.068 4.170 -0.001 0.000 0.263 273 I C 1.049 176.921 176.117 -0.409 0.000 1.130 273 I CA 0.263 61.329 61.300 -0.390 0.000 1.448 273 I CB 0.237 38.008 38.000 -0.382 0.000 1.222 273 I HN 0.475 nan 8.210 nan 0.000 0.453 274 S N 2.023 117.442 115.700 -0.469 0.000 3.869 274 S HA 0.169 4.639 4.470 -0.001 0.000 0.241 274 S C 0.923 175.341 174.600 -0.304 0.000 1.363 274 S CA -0.486 57.574 58.200 -0.233 0.000 0.894 274 S CB 0.006 63.174 63.200 -0.054 0.000 1.519 274 S HN 0.265 nan 8.310 nan 0.000 0.470 275 V N -0.697 119.065 119.914 -0.253 0.000 3.174 275 V HA 0.561 4.680 4.120 -0.001 0.000 0.254 275 V C 0.958 177.095 176.094 0.072 0.000 1.120 275 V CA 0.551 62.806 62.300 -0.075 0.000 1.114 275 V CB -0.637 31.156 31.823 -0.050 0.000 0.756 275 V HN 0.879 nan 8.190 nan 0.000 0.467 276 A N 1.036 123.902 122.820 0.078 0.000 3.159 276 A HA 0.740 5.059 4.320 -0.001 0.000 0.330 276 A C -0.117 177.544 177.584 0.128 0.000 1.032 276 A CA -0.482 51.641 52.037 0.142 0.000 0.841 276 A CB -0.081 19.032 19.000 0.190 0.000 1.093 276 A HN 0.423 nan 8.150 nan 0.000 0.478 277 M N 1.504 121.119 119.600 0.024 0.000 2.228 277 M HA 0.115 4.594 4.480 -0.001 0.000 0.351 277 M C 1.160 177.150 176.300 -0.516 0.000 1.233 277 M CA -0.344 54.860 55.300 -0.160 0.000 1.129 277 M CB 0.751 33.230 32.600 -0.202 0.000 1.604 277 M HN 0.719 nan 8.290 nan 0.000 0.457 278 D N 2.889 122.857 120.400 -0.720 0.000 2.149 278 D HA -0.254 4.385 4.640 -0.001 0.000 0.198 278 D C 1.258 177.134 176.300 -0.706 0.000 0.990 278 D CA 1.739 55.012 54.000 -1.212 0.000 0.839 278 D CB -0.434 39.992 40.800 -0.622 0.000 0.948 278 D HN 0.723 nan 8.370 nan 0.000 0.460 279 K N -0.374 119.692 120.400 -0.556 0.000 2.555 279 K HA -0.019 4.300 4.320 -0.001 0.000 0.193 279 K C 0.536 176.857 176.600 -0.464 0.000 1.032 279 K CA 0.456 56.426 56.287 -0.529 0.000 1.004 279 K CB -0.502 31.596 32.500 -0.670 0.000 0.804 279 K HN 0.269 nan 8.250 nan 0.000 0.496 280 F N 0.511 120.287 119.950 -0.291 0.000 2.791 280 F HA 0.291 4.817 4.527 -0.001 0.000 0.316 280 F C 0.723 176.406 175.800 -0.195 0.000 1.134 280 F CA -0.501 57.365 58.000 -0.223 0.000 1.222 280 F CB 1.541 40.396 39.000 -0.242 0.000 1.034 280 F HN 0.234 nan 8.300 nan 0.000 0.516 281 G N 0.396 109.128 108.800 -0.113 0.000 2.221 281 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.265 281 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.265 281 G C 0.230 175.169 174.900 0.065 0.000 1.041 281 G CA 0.047 45.117 45.100 -0.051 0.000 0.807 281 G HN 0.484 nan 8.290 nan 0.000 0.502 282 F N -1.708 118.269 119.950 0.045 0.000 3.074 282 F HA -0.157 4.369 4.527 -0.001 0.000 0.287 282 F C 0.849 176.670 175.800 0.036 0.000 0.932 282 F CA 1.218 59.237 58.000 0.032 0.000 0.995 282 F CB -1.794 37.211 39.000 0.009 0.000 0.966 282 F HN 0.574 nan 8.300 nan 0.000 0.721 283 S N 0.262 116.040 115.700 0.131 0.000 2.546 283 S HA 0.593 5.062 4.470 -0.001 0.000 0.272 283 S C -0.374 174.236 174.600 0.017 0.000 1.140 283 S CA -0.848 57.400 58.200 0.080 0.000 0.920 283 S CB 1.351 64.585 63.200 0.057 0.000 1.083 283 S HN 0.291 nan 8.310 nan 0.000 0.476 284 L N 5.670 126.892 121.223 -0.000 0.000 2.540 284 L HA 0.128 4.467 4.340 -0.001 0.000 0.276 284 L C -0.888 175.841 176.870 -0.236 0.000 1.212 284 L CA -0.901 53.892 54.840 -0.079 0.000 0.893 284 L CB 0.711 42.763 42.059 -0.012 0.000 1.138 284 L HN 0.629 nan 8.230 nan 0.000 0.491 285 P HA -0.125 nan 4.420 nan 0.000 0.219 285 P C -0.821 176.366 177.300 -0.187 0.000 1.150 285 P CA 1.354 64.107 63.100 -0.579 0.000 0.814 285 P CB 0.163 31.163 31.700 -1.167 0.000 0.787 286 Y N -6.372 113.798 120.300 -0.216 0.000 2.565 286 Y HA 0.383 4.932 4.550 -0.001 0.000 0.330 286 Y C 0.796 176.648 175.900 -0.079 0.000 1.150 286 Y CA -1.165 56.858 58.100 -0.129 0.000 1.055 286 Y CB 0.220 38.599 38.460 -0.135 0.000 1.337 286 Y HN -0.349 nan 8.280 nan 0.000 0.457 287 V N 1.719 121.674 119.914 0.070 0.000 2.527 287 V HA -0.298 3.822 4.120 -0.001 0.000 0.255 287 V C 1.190 177.234 176.094 -0.084 0.000 1.081 287 V CA 2.805 65.111 62.300 0.011 0.000 1.092 287 V CB -0.327 31.516 31.823 0.034 0.000 0.673 287 V HN 0.965 nan 8.190 nan 0.000 0.470 288 Q N -1.540 118.177 119.800 -0.138 0.000 2.360 288 Q HA 0.133 4.472 4.340 -0.001 0.000 0.202 288 Q C 0.343 176.029 176.000 -0.523 0.000 0.915 288 Q CA -0.172 55.212 55.803 -0.699 0.000 0.943 288 Q CB -0.103 28.042 28.738 -0.988 0.000 1.064 288 Q HN 0.760 nan 8.270 nan 0.000 0.511 289 Y N 0.166 119.988 120.300 -0.796 0.000 2.717 289 Y HA -0.042 4.507 4.550 -0.001 0.000 0.330 289 Y C 0.086 175.642 175.900 -0.574 0.000 1.217 289 Y CA 0.153 57.705 58.100 -0.914 0.000 1.506 289 Y CB 0.197 37.996 38.460 -1.101 0.000 1.268 289 Y HN 0.150 nan 8.280 nan 0.000 0.561 290 F N 4.534 123.780 119.950 -1.174 0.000 2.859 290 F HA 0.448 4.975 4.527 -0.001 0.000 0.324 290 F C 0.604 175.947 175.800 -0.762 0.000 1.158 290 F CA -0.254 57.158 58.000 -0.979 0.000 1.147 290 F CB -0.069 38.661 39.000 -0.451 0.000 1.137 290 F HN 0.582 nan 8.300 nan 0.000 0.516 291 G N -0.235 107.884 108.800 -1.135 0.000 2.547 291 G HA2 0.457 4.417 3.960 -0.001 0.000 0.291 291 G HA3 0.457 4.417 3.960 -0.001 0.000 0.291 291 G C 0.777 175.571 174.900 -0.176 0.000 1.211 291 G CA 0.197 44.915 45.100 -0.636 0.000 0.950 291 G HN 0.883 nan 8.290 nan 0.000 0.504 292 G N -1.706 107.066 108.800 -0.046 0.000 4.933 292 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.285 292 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.285 292 G C -0.042 174.875 174.900 0.029 0.000 1.596 292 G CA 0.554 45.695 45.100 0.069 0.000 1.081 292 G HN 1.712 nan 8.290 nan 0.000 0.710 293 V N 1.637 121.527 119.914 -0.041 0.000 2.638 293 V HA 0.780 4.899 4.120 -0.001 0.000 0.306 293 V C 0.112 176.086 176.094 -0.200 0.000 1.052 293 V CA 0.300 62.544 62.300 -0.092 0.000 0.885 293 V CB 1.561 33.304 31.823 -0.134 0.000 0.999 293 V HN 1.770 nan 8.190 nan 0.000 0.424 294 S N 2.632 118.245 115.700 -0.145 0.000 2.656 294 S HA 0.999 5.468 4.470 -0.001 0.000 0.273 294 S C -0.804 173.830 174.600 0.056 0.000 1.168 294 S CA -0.339 57.757 58.200 -0.174 0.000 0.817 294 S CB 2.310 65.153 63.200 -0.596 0.000 1.146 294 S HN 1.772 nan 8.310 nan 0.000 0.475 295 A N 0.245 123.163 122.820 0.163 0.000 2.486 295 A HA 0.858 5.177 4.320 -0.001 0.000 0.300 295 A C -1.860 175.958 177.584 0.390 0.000 1.048 295 A CA -0.622 51.548 52.037 0.222 0.000 0.696 295 A CB 1.257 20.335 19.000 0.130 0.000 1.278 295 A HN 0.833 nan 8.150 nan 0.000 0.405 296 L N 1.212 122.690 121.223 0.424 0.000 2.455 296 L HA 0.550 4.889 4.340 -0.001 0.000 0.264 296 L C 0.655 177.776 176.870 0.419 0.000 0.968 296 L CA -0.114 55.002 54.840 0.460 0.000 0.827 296 L CB 2.346 44.770 42.059 0.609 0.000 1.317 296 L HN 0.908 nan 8.230 nan 0.000 0.407 297 S N 1.170 117.079 115.700 0.349 0.000 2.600 297 S HA 0.226 4.695 4.470 -0.001 0.000 0.265 297 S C 1.099 175.973 174.600 0.457 0.000 1.325 297 S CA -0.227 58.177 58.200 0.340 0.000 1.002 297 S CB 0.941 64.284 63.200 0.238 0.000 0.921 297 S HN 0.713 nan 8.310 nan 0.000 0.554 298 K N 0.879 121.599 120.400 0.533 0.000 2.044 298 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 298 K C 2.476 179.290 176.600 0.357 0.000 1.049 298 K CA 1.962 58.603 56.287 0.590 0.000 0.927 298 K CB -0.352 32.474 32.500 0.544 0.000 0.713 298 K HN 0.829 nan 8.250 nan 0.000 0.443 299 Q N 0.360 120.314 119.800 0.256 0.000 2.079 299 Q HA -0.235 4.105 4.340 -0.001 0.000 0.200 299 Q C 1.937 178.018 176.000 0.134 0.000 0.974 299 Q CA 1.553 57.457 55.803 0.168 0.000 0.840 299 Q CB -0.423 28.393 28.738 0.130 0.000 0.898 299 Q HN 0.483 nan 8.270 nan 0.000 0.430 300 Q N -0.075 119.825 119.800 0.167 0.000 2.084 300 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 300 Q C 1.835 177.889 176.000 0.089 0.000 0.978 300 Q CA 1.560 57.441 55.803 0.129 0.000 0.844 300 Q CB -0.205 28.641 28.738 0.181 0.000 0.898 300 Q HN 0.363 nan 8.270 nan 0.000 0.426 301 F N 0.654 120.569 119.950 -0.058 0.000 2.113 301 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 301 F C 1.651 177.226 175.800 -0.375 0.000 1.103 301 F CA 1.179 58.998 58.000 -0.302 0.000 1.248 301 F CB -0.010 38.655 39.000 -0.558 0.000 0.999 301 F HN -0.021 nan 8.300 nan 0.000 0.475 302 L N -1.058 120.084 121.223 -0.135 0.000 2.141 302 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 302 L C 2.677 179.448 176.870 -0.166 0.000 1.094 302 L CA 1.299 56.048 54.840 -0.152 0.000 0.763 302 L CB -0.941 41.146 42.059 0.046 0.000 0.908 302 L HN 0.155 nan 8.230 nan 0.000 0.437 303 S N 0.754 116.388 115.700 -0.111 0.000 2.383 303 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 303 S C 1.666 176.184 174.600 -0.136 0.000 1.030 303 S CA 1.374 59.522 58.200 -0.088 0.000 1.002 303 S CB -0.234 62.941 63.200 -0.043 0.000 0.829 303 S HN 0.543 nan 8.310 nan 0.000 0.467 304 I N -1.393 119.042 120.570 -0.225 0.000 3.861 304 I HA 0.405 4.574 4.170 -0.001 0.000 0.329 304 I C 0.426 176.369 176.117 -0.289 0.000 1.321 304 I CA 0.081 61.243 61.300 -0.229 0.000 1.126 304 I CB -0.505 37.353 38.000 -0.236 0.000 1.018 304 I HN 0.183 nan 8.210 nan 0.000 0.407 305 N N 2.223 120.726 118.700 -0.329 0.000 2.780 305 N HA -0.145 4.594 4.740 -0.001 0.000 0.248 305 N C 0.578 175.765 175.510 -0.538 0.000 1.102 305 N CA 0.966 53.822 53.050 -0.324 0.000 0.697 305 N CB -1.231 37.147 38.487 -0.182 0.000 1.028 305 N HN 1.007 nan 8.380 nan 0.000 0.554 306 G N -1.547 106.625 108.800 -1.048 0.000 2.601 306 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.261 306 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.261 306 G C -0.096 174.255 174.900 -0.915 0.000 1.289 306 G CA 0.207 44.203 45.100 -1.841 0.000 0.920 306 G HN 0.396 nan 8.290 nan 0.000 0.571 307 F N 2.253 121.843 119.950 -0.599 0.000 2.461 307 F HA 0.643 5.169 4.527 -0.001 0.000 0.332 307 F C -1.303 174.339 175.800 -0.263 0.000 1.073 307 F CA -2.143 55.630 58.000 -0.378 0.000 1.017 307 F CB 0.692 39.498 39.000 -0.323 0.000 1.301 307 F HN 0.354 nan 8.300 nan 0.000 0.492 308 P HA 0.134 nan 4.420 nan 0.000 0.274 308 P C -0.493 176.788 177.300 -0.031 0.000 1.231 308 P CA -0.061 63.046 63.100 0.011 0.000 0.790 308 P CB 1.114 32.880 31.700 0.110 0.000 0.951 309 N N 1.257 119.925 118.700 -0.053 0.000 2.197 309 N HA 0.029 4.768 4.740 -0.001 0.000 0.201 309 N C 0.351 175.688 175.510 -0.288 0.000 1.148 309 N CA 0.161 53.106 53.050 -0.175 0.000 0.883 309 N CB 0.035 38.460 38.487 -0.104 0.000 1.012 309 N HN 0.374 nan 8.380 nan 0.000 0.507 310 N N 0.252 118.882 118.700 -0.118 0.000 2.268 310 N HA 0.033 4.773 4.740 -0.001 0.000 0.204 310 N C -0.815 174.588 175.510 -0.178 0.000 1.124 310 N CA 0.063 53.042 53.050 -0.120 0.000 0.838 310 N CB 0.071 38.545 38.487 -0.021 0.000 0.994 310 N HN 0.192 nan 8.380 nan 0.000 0.489 311 Y N -0.090 120.022 120.300 -0.314 0.000 2.504 311 Y HA 0.269 4.819 4.550 -0.001 0.000 0.339 311 Y C -0.386 175.377 175.900 -0.229 0.000 0.974 311 Y CA -0.952 57.038 58.100 -0.184 0.000 1.232 311 Y CB 0.148 38.499 38.460 -0.182 0.000 1.108 311 Y HN -0.052 nan 8.280 nan 0.000 0.509 312 W N 2.409 123.761 121.300 0.086 0.000 2.520 312 W HA 0.627 5.286 4.660 -0.001 0.000 0.323 312 W C 0.478 177.070 176.519 0.121 0.000 1.062 312 W CA -0.203 57.191 57.345 0.081 0.000 1.215 312 W CB 1.647 31.137 29.460 0.051 0.000 1.340 312 W HN 0.848 nan 8.180 nan 0.000 0.516 313 G N 1.577 110.628 108.800 0.419 0.000 2.685 313 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.387 313 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.387 313 G C -1.523 173.595 174.900 0.362 0.000 1.324 313 G CA -1.067 44.255 45.100 0.370 0.000 0.878 313 G HN 0.745 nan 8.290 nan 0.000 0.527 314 W N 1.331 122.733 121.300 0.171 0.000 2.238 314 W HA 0.537 5.197 4.660 -0.001 0.000 0.321 314 W C 0.821 177.398 176.519 0.097 0.000 1.293 314 W CA 1.768 59.196 57.345 0.138 0.000 1.204 314 W CB 0.659 30.189 29.460 0.117 0.000 1.167 314 W HN 2.375 nan 8.180 nan 0.000 0.553 315 G N 3.045 111.388 108.800 -0.763 0.000 2.705 315 G HA2 0.362 4.321 3.960 -0.001 0.000 0.686 315 G HA3 0.362 4.321 3.960 -0.001 0.000 0.686 315 G C 0.541 175.223 174.900 -0.364 0.000 1.285 315 G CA 0.025 44.607 45.100 -0.864 0.000 0.800 315 G HN 2.090 nan 8.290 nan 0.000 0.611 316 G N 0.171 108.739 108.800 -0.386 0.000 2.347 316 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.247 316 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.247 316 G C 1.432 176.017 174.900 -0.525 0.000 1.037 316 G CA 1.500 46.444 45.100 -0.259 0.000 0.622 316 G HN 2.259 nan 8.290 nan 0.000 0.521 317 E N 2.080 121.847 120.200 -0.722 0.000 2.153 317 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 317 E C 1.799 177.985 176.600 -0.689 0.000 0.988 317 E CA 2.113 57.900 56.400 -1.021 0.000 0.811 317 E CB -0.637 28.622 29.700 -0.735 0.000 0.746 317 E HN 0.582 nan 8.360 nan 0.000 0.466 318 D N 1.458 121.553 120.400 -0.507 0.000 2.117 318 D HA -0.191 4.448 4.640 -0.001 0.000 0.198 318 D C 1.371 177.498 176.300 -0.289 0.000 0.982 318 D CA 1.208 54.977 54.000 -0.385 0.000 0.828 318 D CB -0.626 39.930 40.800 -0.407 0.000 0.967 318 D HN 0.112 nan 8.370 nan 0.000 0.464 319 D N 0.660 120.904 120.400 -0.260 0.000 2.144 319 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 319 D C 1.688 177.870 176.300 -0.197 0.000 0.978 319 D CA 0.943 54.848 54.000 -0.158 0.000 0.833 319 D CB -0.352 40.386 40.800 -0.104 0.000 0.961 319 D HN 0.336 nan 8.370 nan 0.000 0.470 320 D N 0.707 120.918 120.400 -0.314 0.000 2.097 320 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 320 D C 2.297 178.400 176.300 -0.328 0.000 0.989 320 D CA 0.648 54.470 54.000 -0.296 0.000 0.827 320 D CB 0.023 40.545 40.800 -0.462 0.000 0.966 320 D HN 0.177 nan 8.370 nan 0.000 0.456 321 I N 0.014 120.345 120.570 -0.398 0.000 2.226 321 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 321 I C 2.490 178.328 176.117 -0.465 0.000 1.100 321 I CA 0.973 62.029 61.300 -0.407 0.000 1.374 321 I CB -0.479 37.209 38.000 -0.520 0.000 1.057 321 I HN 0.098 nan 8.210 nan 0.000 0.413 322 Y N 1.960 121.915 120.300 -0.574 0.000 2.207 322 Y HA -0.317 4.232 4.550 -0.001 0.000 0.287 322 Y C 2.422 177.997 175.900 -0.541 0.000 1.156 322 Y CA 1.744 59.478 58.100 -0.610 0.000 1.182 322 Y CB -0.205 37.990 38.460 -0.442 0.000 0.979 322 Y HN 0.197 nan 8.280 nan 0.000 0.521 323 N N 0.335 118.810 118.700 -0.375 0.000 2.084 323 N HA -0.156 4.584 4.740 -0.001 0.000 0.190 323 N C 1.861 176.636 175.510 -1.224 0.000 1.030 323 N CA 1.592 54.142 53.050 -0.833 0.000 0.849 323 N CB -0.356 37.699 38.487 -0.721 0.000 1.012 323 N HN 0.420 nan 8.380 nan 0.000 0.423 324 R N 0.588 120.660 120.500 -0.712 0.000 2.096 324 R HA -0.069 4.270 4.340 -0.001 0.000 0.240 324 R C 2.316 178.377 176.300 -0.398 0.000 1.139 324 R CA 1.056 56.880 56.100 -0.460 0.000 0.952 324 R CB -0.577 29.556 30.300 -0.278 0.000 0.854 324 R HN 0.239 nan 8.270 nan 0.000 0.436 325 L N 0.122 121.059 121.223 -0.476 0.000 2.017 325 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 325 L C 2.773 179.422 176.870 -0.368 0.000 1.073 325 L CA 1.371 55.961 54.840 -0.417 0.000 0.745 325 L CB -0.730 40.980 42.059 -0.582 0.000 0.894 325 L HN 0.245 nan 8.230 nan 0.000 0.432 326 A N 0.204 122.723 122.820 -0.501 0.000 1.877 326 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 326 A C 2.201 179.796 177.584 0.018 0.000 1.186 326 A CA 1.375 53.246 52.037 -0.276 0.000 0.620 326 A CB -0.996 17.846 19.000 -0.264 0.000 0.822 326 A HN 0.371 nan 8.150 nan 0.000 0.443 327 F N -0.394 119.483 119.950 -0.122 0.000 2.250 327 F HA -0.162 4.365 4.527 -0.001 0.000 0.301 327 F C 2.154 177.908 175.800 -0.077 0.000 1.077 327 F CA 0.567 58.520 58.000 -0.078 0.000 1.348 327 F CB -0.065 38.897 39.000 -0.064 0.000 1.040 327 F HN 0.131 nan 8.300 nan 0.000 0.509 328 R N 0.678 121.220 120.500 0.069 0.000 2.449 328 R HA 0.138 4.477 4.340 -0.001 0.000 0.262 328 R C 1.284 177.580 176.300 -0.006 0.000 1.006 328 R CA 0.646 56.755 56.100 0.016 0.000 1.104 328 R CB -0.117 30.168 30.300 -0.026 0.000 1.206 328 R HN 0.388 nan 8.270 nan 0.000 0.538 329 G N 1.327 110.127 108.800 -0.001 0.000 2.155 329 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 329 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 329 G C 0.242 175.122 174.900 -0.033 0.000 0.983 329 G CA 0.388 45.482 45.100 -0.010 0.000 0.676 329 G HN 0.248 nan 8.290 nan 0.000 0.528 330 M N 0.627 120.184 119.600 -0.073 0.000 2.471 330 M HA 0.598 5.077 4.480 -0.001 0.000 0.309 330 M C 0.866 177.088 176.300 -0.131 0.000 1.186 330 M CA -0.057 55.194 55.300 -0.081 0.000 1.008 330 M CB 1.781 34.328 32.600 -0.088 0.000 1.551 330 M HN 0.450 nan 8.290 nan 0.000 0.477 331 S N -0.031 115.612 115.700 -0.095 0.000 2.751 331 S HA 0.796 5.265 4.470 -0.001 0.000 0.310 331 S C -0.830 173.720 174.600 -0.083 0.000 1.128 331 S CA -0.956 57.184 58.200 -0.101 0.000 0.931 331 S CB 1.540 64.726 63.200 -0.025 0.000 1.177 331 S HN 0.443 nan 8.310 nan 0.000 0.530 332 V N 1.763 121.661 119.914 -0.028 0.000 2.417 332 V HA 0.631 4.751 4.120 -0.001 0.000 0.291 332 V C 0.172 176.314 176.094 0.081 0.000 1.024 332 V CA -0.544 61.789 62.300 0.054 0.000 0.861 332 V CB 1.324 33.235 31.823 0.146 0.000 0.985 332 V HN 0.972 nan 8.190 nan 0.000 0.436 333 S N 6.358 122.097 115.700 0.065 0.000 2.525 333 S HA 0.705 5.174 4.470 -0.001 0.000 0.278 333 S C -0.349 174.216 174.600 -0.059 0.000 1.234 333 S CA -0.622 57.566 58.200 -0.020 0.000 1.058 333 S CB 0.520 63.668 63.200 -0.087 0.000 0.983 333 S HN 0.741 nan 8.310 nan 0.000 0.495 334 R N 2.964 123.417 120.500 -0.079 0.000 2.725 334 R HA 0.536 4.876 4.340 -0.001 0.000 0.277 334 R C -2.599 173.630 176.300 -0.117 0.000 0.987 334 R CA -1.848 54.205 56.100 -0.079 0.000 0.901 334 R CB 1.799 32.119 30.300 0.034 0.000 1.207 334 R HN 0.543 nan 8.270 nan 0.000 0.463 335 P HA 0.058 nan 4.420 nan 0.000 0.276 335 P C -0.991 176.292 177.300 -0.030 0.000 1.261 335 P CA -0.526 62.528 63.100 -0.077 0.000 0.800 335 P CB 0.609 32.277 31.700 -0.053 0.000 1.066 336 N N -0.736 117.959 118.700 -0.009 0.000 2.381 336 N HA 0.122 4.862 4.740 -0.001 0.000 0.254 336 N C 1.059 176.574 175.510 0.008 0.000 1.264 336 N CA -0.517 52.534 53.050 0.003 0.000 0.942 336 N CB 0.615 39.104 38.487 0.003 0.000 1.190 336 N HN 0.353 nan 8.380 nan 0.000 0.495 337 A N 0.760 123.590 122.820 0.018 0.000 2.024 337 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 337 A C 2.130 179.723 177.584 0.015 0.000 1.164 337 A CA 1.163 53.219 52.037 0.031 0.000 0.643 337 A CB -0.736 18.289 19.000 0.042 0.000 0.806 337 A HN 0.521 nan 8.150 nan 0.000 0.451 338 V N -0.337 119.572 119.914 -0.008 0.000 2.379 338 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 338 V C 2.263 178.338 176.094 -0.032 0.000 1.044 338 V CA 1.836 64.115 62.300 -0.035 0.000 1.036 338 V CB -0.520 31.275 31.823 -0.047 0.000 0.664 338 V HN 0.577 nan 8.190 nan 0.000 0.453 339 I N 0.591 121.154 120.570 -0.013 0.000 2.876 339 I HA 0.023 4.192 4.170 -0.001 0.000 0.264 339 I C 2.087 178.221 176.117 0.029 0.000 1.204 339 I CA 1.130 62.434 61.300 0.008 0.000 1.485 339 I CB -0.232 37.785 38.000 0.028 0.000 1.103 339 I HN 0.403 nan 8.210 nan 0.000 0.446 340 G N 0.842 109.656 108.800 0.024 0.000 3.371 340 G HA2 0.070 4.030 3.960 -0.001 0.000 0.248 340 G HA3 0.070 4.030 3.960 -0.001 0.000 0.248 340 G C 0.412 175.349 174.900 0.062 0.000 1.161 340 G CA -0.335 44.782 45.100 0.028 0.000 0.796 340 G HN 0.150 nan 8.290 nan 0.000 0.539 341 K N 1.386 121.836 120.400 0.083 0.000 2.448 341 K HA 0.327 4.646 4.320 -0.001 0.000 0.278 341 K C 0.185 176.874 176.600 0.149 0.000 1.009 341 K CA 0.454 56.849 56.287 0.181 0.000 0.995 341 K CB 0.645 33.223 32.500 0.129 0.000 0.917 341 K HN 0.290 nan 8.250 nan 0.000 0.481 342 T N 0.594 115.252 114.554 0.173 0.000 2.900 342 T HA 0.447 4.797 4.350 -0.001 0.000 0.303 342 T C -0.551 174.209 174.700 0.100 0.000 1.142 342 T CA -1.178 60.987 62.100 0.108 0.000 1.007 342 T CB 1.504 70.425 68.868 0.088 0.000 1.156 342 T HN 0.484 nan 8.240 nan 0.000 0.490 343 R N 1.472 122.025 120.500 0.088 0.000 2.540 343 R HA 0.449 4.789 4.340 -0.001 0.000 0.287 343 R C -0.412 175.968 176.300 0.135 0.000 0.980 343 R CA -0.970 55.193 56.100 0.105 0.000 0.966 343 R CB 1.191 31.565 30.300 0.123 0.000 1.106 343 R HN 0.744 nan 8.270 nan 0.000 0.480 344 H N 3.286 122.331 119.070 -0.042 0.000 2.489 344 H HA 0.278 4.833 4.556 -0.001 0.000 0.343 344 H C -0.537 174.663 175.328 -0.213 0.000 1.086 344 H CA -0.732 55.243 56.048 -0.122 0.000 1.198 344 H CB 1.128 30.776 29.762 -0.189 0.000 1.490 344 H HN 0.498 nan 8.280 nan 0.000 0.504 345 I N 6.176 126.248 120.570 -0.831 0.000 2.372 345 I HA 0.058 4.227 4.170 -0.001 0.000 0.298 345 I C 1.177 176.867 176.117 -0.713 0.000 1.137 345 I CA 0.012 60.729 61.300 -0.972 0.000 1.314 345 I CB -0.119 37.078 38.000 -1.338 0.000 1.444 345 I HN 0.351 nan 8.210 nan 0.000 0.541 346 R N 6.128 126.402 120.500 -0.376 0.000 2.505 346 R HA -0.080 4.259 4.340 -0.001 0.000 0.274 346 R C -0.744 175.464 176.300 -0.154 0.000 0.955 346 R CA 0.788 56.751 56.100 -0.229 0.000 1.109 346 R CB 0.197 30.431 30.300 -0.110 0.000 0.890 346 R HN 0.762 nan 8.270 nan 0.000 0.415 347 H N -1.039 118.011 119.070 -0.033 0.000 3.014 347 H HA 0.341 4.896 4.556 -0.001 0.000 0.337 347 H C -1.183 174.154 175.328 0.016 0.000 1.320 347 H CA -0.681 55.376 56.048 0.015 0.000 1.128 347 H CB 0.629 30.452 29.762 0.102 0.000 1.862 347 H HN 0.581 nan 8.280 nan 0.000 0.536 348 S N 0.824 116.643 115.700 0.198 0.000 2.669 348 S HA 0.468 4.938 4.470 -0.001 0.000 0.270 348 S C 0.070 174.776 174.600 0.176 0.000 1.225 348 S CA -1.276 56.989 58.200 0.109 0.000 0.991 348 S CB 0.834 64.059 63.200 0.042 0.000 0.987 348 S HN 0.823 nan 8.310 nan 0.000 0.552 349 R N 1.042 121.580 120.500 0.064 0.000 2.543 349 R HA 0.308 4.648 4.340 -0.001 0.000 0.277 349 R C -1.171 175.129 176.300 -0.001 0.000 1.074 349 R CA -0.207 55.911 56.100 0.030 0.000 1.076 349 R CB -1.065 29.209 30.300 -0.043 0.000 0.993 349 R HN 0.674 nan 8.270 nan 0.000 0.459 350 D N 1.321 121.705 120.400 -0.027 0.000 2.264 350 D HA 0.208 4.847 4.640 -0.001 0.000 0.249 350 D C -0.171 176.113 176.300 -0.027 0.000 1.070 350 D CA -0.451 53.508 54.000 -0.068 0.000 0.912 350 D CB 0.975 41.682 40.800 -0.155 0.000 1.193 350 D HN 0.172 nan 8.370 nan 0.000 0.427 351 K N 1.667 122.054 120.400 -0.022 0.000 2.202 351 K HA 0.175 4.494 4.320 -0.001 0.000 0.264 351 K C 0.035 176.655 176.600 0.033 0.000 1.010 351 K CA -0.636 55.656 56.287 0.008 0.000 0.940 351 K CB 0.733 33.235 32.500 0.004 0.000 0.983 351 K HN 0.357 nan 8.250 nan 0.000 0.475 352 K N 0.380 120.820 120.400 0.067 0.000 3.467 352 K HA -0.176 4.143 4.320 -0.001 0.000 0.309 352 K C -0.344 176.371 176.600 0.192 0.000 1.350 352 K CA 0.909 57.267 56.287 0.118 0.000 0.934 352 K CB -1.890 30.682 32.500 0.121 0.000 1.312 352 K HN 0.750 nan 8.250 nan 0.000 0.461 353 N N 1.129 119.926 118.700 0.162 0.000 2.588 353 N HA 0.099 4.838 4.740 -0.001 0.000 0.298 353 N C -1.034 174.618 175.510 0.237 0.000 1.718 353 N CA -0.154 53.043 53.050 0.244 0.000 0.888 353 N CB 0.651 39.241 38.487 0.171 0.000 1.389 353 N HN 0.112 nan 8.380 nan 0.000 0.491 354 E N 0.428 120.737 120.200 0.182 0.000 2.373 354 E HA 0.288 4.637 4.350 -0.001 0.000 0.263 354 E C -2.284 174.450 176.600 0.224 0.000 1.073 354 E CA -1.636 54.844 56.400 0.134 0.000 0.894 354 E CB 0.158 29.911 29.700 0.090 0.000 1.008 354 E HN 0.208 nan 8.360 nan 0.000 0.420 355 P HA -0.123 nan 4.420 nan 0.000 0.261 355 P C -0.679 176.781 177.300 0.267 0.000 1.165 355 P CA 0.261 63.555 63.100 0.324 0.000 0.759 355 P CB 0.282 32.090 31.700 0.180 0.000 0.772 356 N N 5.586 124.451 118.700 0.274 0.000 2.411 356 N HA 0.079 4.818 4.740 -0.001 0.000 0.259 356 N C -1.443 174.135 175.510 0.114 0.000 1.103 356 N CA -2.263 50.893 53.050 0.176 0.000 0.954 356 N CB 0.259 38.842 38.487 0.160 0.000 1.085 356 N HN 0.230 nan 8.380 nan 0.000 0.485 357 P HA -0.074 nan 4.420 nan 0.000 0.233 357 P C 0.111 177.517 177.300 0.177 0.000 1.167 357 P CA 1.049 64.269 63.100 0.201 0.000 0.770 357 P CB 0.404 32.211 31.700 0.179 0.000 0.837 358 Q N -0.054 119.790 119.800 0.073 0.000 2.360 358 Q HA 0.044 4.383 4.340 -0.001 0.000 0.202 358 Q C 2.278 178.238 176.000 -0.066 0.000 0.915 358 Q CA -0.009 55.815 55.803 0.035 0.000 0.943 358 Q CB -0.229 28.507 28.738 -0.004 0.000 1.064 358 Q HN 0.401 nan 8.270 nan 0.000 0.511 359 R N 0.291 120.684 120.500 -0.179 0.000 2.081 359 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 359 R C 1.365 177.538 176.300 -0.212 0.000 1.131 359 R CA 1.544 57.508 56.100 -0.226 0.000 0.960 359 R CB -0.765 29.369 30.300 -0.276 0.000 0.856 359 R HN 0.132 nan 8.270 nan 0.000 0.436 360 F N 1.959 121.945 119.950 0.060 0.000 2.095 360 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 360 F C 2.248 178.038 175.800 -0.015 0.000 1.104 360 F CA 1.777 59.792 58.000 0.024 0.000 1.232 360 F CB -0.634 38.377 39.000 0.019 0.000 0.987 360 F HN 0.166 nan 8.300 nan 0.000 0.475 361 D N -0.165 120.333 120.400 0.162 0.000 2.149 361 D HA -0.109 4.531 4.640 -0.001 0.000 0.201 361 D C 2.227 178.518 176.300 -0.015 0.000 0.972 361 D CA 1.008 55.041 54.000 0.054 0.000 0.835 361 D CB 0.034 40.902 40.800 0.112 0.000 0.966 361 D HN 0.076 nan 8.370 nan 0.000 0.476 362 R N -0.110 120.381 120.500 -0.015 0.000 2.081 362 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 362 R C 2.444 178.790 176.300 0.076 0.000 1.131 362 R CA 1.117 57.194 56.100 -0.038 0.000 0.960 362 R CB -0.324 29.742 30.300 -0.390 0.000 0.856 362 R HN 0.327 nan 8.270 nan 0.000 0.436 363 I N 0.640 121.271 120.570 0.100 0.000 2.361 363 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 363 I C 2.473 178.607 176.117 0.028 0.000 1.133 363 I CA 1.071 62.429 61.300 0.097 0.000 1.413 363 I CB -0.301 37.734 38.000 0.057 0.000 1.073 363 I HN 0.206 nan 8.210 nan 0.000 0.424 364 A N -0.211 122.551 122.820 -0.096 0.000 2.019 364 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 364 A C 1.507 178.932 177.584 -0.264 0.000 1.164 364 A CA 1.445 53.342 52.037 -0.233 0.000 0.644 364 A CB -0.864 17.877 19.000 -0.431 0.000 0.805 364 A HN 0.584 nan 8.150 nan 0.000 0.449 365 H N -1.620 117.515 119.070 0.108 0.000 2.469 365 H HA 0.177 4.733 4.556 -0.001 0.000 0.286 365 H C 1.385 176.797 175.328 0.139 0.000 1.106 365 H CA 0.231 56.337 56.048 0.098 0.000 1.055 365 H CB 0.364 30.159 29.762 0.056 0.000 1.618 365 H HN 0.318 nan 8.280 nan 0.000 0.559 366 T N 0.421 115.140 114.554 0.275 0.000 2.665 366 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 366 T C 1.993 176.909 174.700 0.360 0.000 1.035 366 T CA 1.391 63.658 62.100 0.279 0.000 1.151 366 T CB 0.064 69.043 68.868 0.184 0.000 0.862 366 T HN 0.411 nan 8.240 nan 0.000 0.438 367 K N 0.792 121.506 120.400 0.524 0.000 2.113 367 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 367 K C 2.008 178.669 176.600 0.101 0.000 1.047 367 K CA 1.643 58.065 56.287 0.225 0.000 0.928 367 K CB -0.032 32.251 32.500 -0.362 0.000 0.716 367 K HN 0.434 nan 8.250 nan 0.000 0.446 368 E N -1.127 119.136 120.200 0.104 0.000 2.371 368 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 368 E C 1.510 178.144 176.600 0.057 0.000 1.012 368 E CA 1.337 57.769 56.400 0.053 0.000 0.860 368 E CB 0.434 30.151 29.700 0.028 0.000 0.811 368 E HN 0.468 nan 8.360 nan 0.000 0.502 369 T N -1.615 112.995 114.554 0.093 0.000 2.990 369 T HA 0.049 4.398 4.350 -0.001 0.000 0.249 369 T C 1.985 176.721 174.700 0.060 0.000 1.039 369 T CA 0.121 62.263 62.100 0.070 0.000 1.036 369 T CB -0.173 68.744 68.868 0.082 0.000 0.994 369 T HN 0.164 nan 8.240 nan 0.000 0.489 370 M N 1.255 120.902 119.600 0.078 0.000 2.144 370 M HA 0.049 4.529 4.480 -0.001 0.000 0.260 370 M C 1.819 178.120 176.300 0.002 0.000 1.067 370 M CA 1.784 57.108 55.300 0.040 0.000 1.095 370 M CB -1.072 31.560 32.600 0.054 0.000 1.365 370 M HN 0.138 nan 8.290 nan 0.000 0.406 371 L N 0.263 121.491 121.223 0.009 0.000 2.478 371 L HA 0.019 4.358 4.340 -0.001 0.000 0.223 371 L C 1.731 178.594 176.870 -0.011 0.000 1.140 371 L CA 0.407 55.241 54.840 -0.011 0.000 0.842 371 L CB -0.338 41.718 42.059 -0.005 0.000 0.953 371 L HN 0.421 nan 8.230 nan 0.000 0.452 372 S N -2.145 113.555 115.700 0.000 0.000 2.512 372 S HA 0.044 4.513 4.470 -0.001 0.000 0.216 372 S C 0.253 174.856 174.600 0.005 0.000 1.006 372 S CA -0.231 57.970 58.200 0.003 0.000 0.915 372 S CB 0.255 63.460 63.200 0.008 0.000 0.824 372 S HN 0.253 nan 8.310 nan 0.000 0.497 373 D N 0.735 121.137 120.400 0.004 0.000 2.446 373 D HA 0.602 5.241 4.640 -0.001 0.000 0.251 373 D C 0.161 176.448 176.300 -0.021 0.000 1.137 373 D CA -0.090 53.913 54.000 0.005 0.000 0.890 373 D CB 0.514 41.329 40.800 0.025 0.000 1.071 373 D HN 0.235 nan 8.370 nan 0.000 0.528 374 G N 1.733 110.511 108.800 -0.037 0.000 2.485 374 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.182 374 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.182 374 G C 0.185 175.043 174.900 -0.070 0.000 1.172 374 G CA -0.405 44.643 45.100 -0.087 0.000 0.996 374 G HN 0.306 nan 8.290 nan 0.000 0.496 375 L N 1.773 122.923 121.223 -0.122 0.000 2.043 375 L HA -0.054 4.285 4.340 -0.001 0.000 0.212 375 L C 2.776 179.654 176.870 0.013 0.000 1.075 375 L CA 2.835 57.649 54.840 -0.043 0.000 0.752 375 L CB -0.770 41.236 42.059 -0.087 0.000 0.891 375 L HN 0.715 nan 8.230 nan 0.000 0.432 376 N N -1.631 117.062 118.700 -0.011 0.000 2.381 376 N HA -0.123 4.617 4.740 -0.001 0.000 0.182 376 N C 1.283 176.805 175.510 0.020 0.000 1.025 376 N CA 1.287 54.342 53.050 0.009 0.000 0.888 376 N CB -0.692 37.792 38.487 -0.004 0.000 0.965 376 N HN 0.446 nan 8.380 nan 0.000 0.438 377 S N -1.234 114.479 115.700 0.021 0.000 2.650 377 S HA 0.256 4.726 4.470 -0.001 0.000 0.240 377 S C 0.197 174.830 174.600 0.055 0.000 1.007 377 S CA -0.839 57.381 58.200 0.033 0.000 0.984 377 S CB -0.388 62.828 63.200 0.026 0.000 0.910 377 S HN 0.192 nan 8.310 nan 0.000 0.509 378 L N 4.319 125.586 121.223 0.074 0.000 2.456 378 L HA 0.455 4.794 4.340 -0.001 0.000 0.277 378 L C -0.023 176.951 176.870 0.175 0.000 1.124 378 L CA 0.712 55.630 54.840 0.131 0.000 0.880 378 L CB 0.007 42.164 42.059 0.165 0.000 1.192 378 L HN 0.419 nan 8.230 nan 0.000 0.463 379 T N 2.744 117.403 114.554 0.175 0.000 2.887 379 T HA 0.803 5.152 4.350 -0.001 0.000 0.288 379 T C -0.735 174.109 174.700 0.239 0.000 1.021 379 T CA -0.453 61.717 62.100 0.115 0.000 1.000 379 T CB 1.669 70.576 68.868 0.064 0.000 1.034 379 T HN 0.707 nan 8.240 nan 0.000 0.467 380 Y N -0.452 119.880 120.300 0.053 0.000 2.765 380 Y HA 0.663 5.212 4.550 -0.001 0.000 0.350 380 Y C -2.044 173.889 175.900 0.055 0.000 1.196 380 Y CA -1.653 56.483 58.100 0.060 0.000 1.119 380 Y CB 1.181 39.674 38.460 0.055 0.000 1.368 380 Y HN 0.725 nan 8.280 nan 0.000 0.463 381 M N 3.010 122.730 119.600 0.201 0.000 2.259 381 M HA 0.460 4.939 4.480 -0.001 0.000 0.304 381 M C -1.564 174.870 176.300 0.224 0.000 1.019 381 M CA -0.886 54.474 55.300 0.100 0.000 0.922 381 M CB 2.113 34.754 32.600 0.069 0.000 1.600 381 M HN 0.686 nan 8.290 nan 0.000 0.433 382 V N 6.094 126.128 119.914 0.200 0.000 2.405 382 V HA 0.108 4.227 4.120 -0.001 0.000 0.264 382 V C 1.282 177.452 176.094 0.127 0.000 1.048 382 V CA 0.141 62.563 62.300 0.203 0.000 0.966 382 V CB 0.471 32.413 31.823 0.198 0.000 1.015 382 V HN 0.822 nan 8.190 nan 0.000 0.477 383 L N 3.320 124.616 121.223 0.122 0.000 2.307 383 L HA 0.330 4.669 4.340 -0.001 0.000 0.211 383 L C 0.927 177.845 176.870 0.080 0.000 1.099 383 L CA 0.744 55.640 54.840 0.093 0.000 0.816 383 L CB 0.122 42.238 42.059 0.095 0.000 0.952 383 L HN 0.731 nan 8.230 nan 0.000 0.455 384 E N -0.584 119.669 120.200 0.088 0.000 2.388 384 E HA 0.446 4.795 4.350 -0.001 0.000 0.281 384 E C -1.867 174.774 176.600 0.068 0.000 1.046 384 E CA -0.494 55.947 56.400 0.068 0.000 0.825 384 E CB 2.575 32.316 29.700 0.068 0.000 1.243 384 E HN -0.241 nan 8.360 nan 0.000 0.438 385 V N 2.818 122.753 119.914 0.036 0.000 2.623 385 V HA 0.428 4.547 4.120 -0.001 0.000 0.304 385 V C -1.056 175.004 176.094 -0.056 0.000 1.054 385 V CA -0.636 61.676 62.300 0.020 0.000 0.882 385 V CB 1.838 33.681 31.823 0.033 0.000 1.002 385 V HN 0.654 nan 8.190 nan 0.000 0.424 386 Q N 3.779 123.506 119.800 -0.122 0.000 2.292 386 Q HA 0.545 4.884 4.340 -0.001 0.000 0.270 386 Q C -0.888 174.829 176.000 -0.472 0.000 1.024 386 Q CA -0.629 54.974 55.803 -0.333 0.000 0.768 386 Q CB 3.072 31.544 28.738 -0.443 0.000 1.250 386 Q HN 0.571 nan 8.270 nan 0.000 0.447 387 R N 2.435 122.664 120.500 -0.452 0.000 2.198 387 R HA 0.331 4.671 4.340 -0.001 0.000 0.339 387 R C -0.932 175.057 176.300 -0.519 0.000 1.020 387 R CA -0.203 55.663 56.100 -0.390 0.000 0.864 387 R CB 0.677 30.848 30.300 -0.214 0.000 1.105 387 R HN 0.547 nan 8.270 nan 0.000 0.463 388 Y N 3.379 123.456 120.300 -0.371 0.000 2.392 388 Y HA 0.194 4.744 4.550 -0.001 0.000 0.323 388 Y C -0.968 174.785 175.900 -0.246 0.000 1.291 388 Y CA -2.065 55.814 58.100 -0.369 0.000 1.345 388 Y CB 0.630 38.681 38.460 -0.683 0.000 1.320 388 Y HN 0.449 nan 8.280 nan 0.000 0.518 389 P HA -0.139 nan 4.420 nan 0.000 0.218 389 P C 0.780 178.082 177.300 0.003 0.000 1.149 389 P CA 1.690 64.785 63.100 -0.009 0.000 0.817 389 P CB 0.379 32.081 31.700 0.002 0.000 0.785 390 L N -2.318 118.958 121.223 0.087 0.000 2.607 390 L HA 0.188 4.527 4.340 -0.001 0.000 0.228 390 L C 0.468 177.663 176.870 0.541 0.000 1.123 390 L CA -0.206 54.773 54.840 0.231 0.000 0.890 390 L CB -0.291 41.963 42.059 0.325 0.000 1.103 390 L HN 0.078 nan 8.230 nan 0.000 0.468 391 Y N -4.625 115.771 120.300 0.160 0.000 2.841 391 Y HA 0.341 4.890 4.550 -0.001 0.000 0.373 391 Y C -1.072 174.845 175.900 0.029 0.000 1.170 391 Y CA -1.414 56.739 58.100 0.089 0.000 1.196 391 Y CB 0.337 38.854 38.460 0.096 0.000 1.433 391 Y HN -0.320 nan 8.280 nan 0.000 0.479 392 T N 2.908 117.449 114.554 -0.021 0.000 2.795 392 T HA 0.404 4.754 4.350 -0.001 0.000 0.282 392 T C -0.997 173.770 174.700 0.110 0.000 0.980 392 T CA -0.799 61.244 62.100 -0.095 0.000 1.012 392 T CB 1.065 69.811 68.868 -0.203 0.000 0.936 392 T HN 0.631 nan 8.240 nan 0.000 0.457 393 K N 3.956 124.414 120.400 0.096 0.000 2.307 393 K HA 0.530 4.849 4.320 -0.001 0.000 0.263 393 K C -1.069 175.607 176.600 0.127 0.000 0.973 393 K CA -0.617 55.780 56.287 0.184 0.000 0.846 393 K CB 0.614 33.288 32.500 0.291 0.000 1.100 393 K HN 0.563 nan 8.250 nan 0.000 0.438 394 I N 4.154 124.812 120.570 0.147 0.000 2.390 394 I HA 0.129 4.298 4.170 -0.001 0.000 0.283 394 I C -0.278 175.921 176.117 0.136 0.000 1.016 394 I CA -0.626 60.757 61.300 0.138 0.000 1.151 394 I CB 1.911 40.004 38.000 0.156 0.000 1.293 394 I HN 0.551 nan 8.210 nan 0.000 0.458 395 T N 6.387 121.022 114.554 0.135 0.000 2.832 395 T HA 0.450 4.800 4.350 -0.001 0.000 0.296 395 T C -0.024 174.761 174.700 0.142 0.000 0.968 395 T CA -0.350 61.838 62.100 0.147 0.000 1.107 395 T CB 1.091 70.045 68.868 0.142 0.000 0.916 395 T HN 0.435 nan 8.240 nan 0.000 0.517 396 V N 0.416 120.416 119.914 0.144 0.000 3.007 396 V HA 0.693 4.813 4.120 -0.001 0.000 0.311 396 V C -1.096 175.090 176.094 0.155 0.000 1.120 396 V CA -1.225 61.169 62.300 0.156 0.000 0.980 396 V CB 2.428 34.329 31.823 0.129 0.000 1.033 396 V HN 0.656 nan 8.190 nan 0.000 0.429 397 D N 2.429 122.935 120.400 0.177 0.000 2.412 397 D HA 0.421 5.060 4.640 -0.001 0.000 0.224 397 D C 0.564 176.984 176.300 0.199 0.000 1.093 397 D CA -0.469 53.629 54.000 0.164 0.000 0.850 397 D CB 1.321 42.203 40.800 0.138 0.000 1.046 397 D HN 0.768 nan 8.370 nan 0.000 0.507 398 I N 1.137 121.823 120.570 0.193 0.000 3.891 398 I HA 0.492 4.661 4.170 -0.001 0.000 0.331 398 I C 1.030 177.332 176.117 0.310 0.000 1.406 398 I CA -0.389 61.042 61.300 0.218 0.000 1.139 398 I CB 0.002 38.072 38.000 0.117 0.000 1.056 398 I HN 0.425 nan 8.210 nan 0.000 0.399 399 G N 1.945 110.901 108.800 0.259 0.000 2.642 399 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.231 399 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.231 399 G C -0.139 174.876 174.900 0.192 0.000 1.338 399 G CA -0.082 45.158 45.100 0.234 0.000 0.883 399 G HN 0.797 nan 8.290 nan 0.000 0.570 400 T N -1.494 113.032 114.554 -0.047 0.000 2.896 400 T HA 0.787 5.137 4.350 -0.001 0.000 0.297 400 T C -2.982 171.135 174.700 -0.971 0.000 1.108 400 T CA -0.712 61.030 62.100 -0.597 0.000 1.004 400 T CB 2.647 71.322 68.868 -0.321 0.000 1.159 400 T HN 0.837 nan 8.240 nan 0.000 0.499 401 P HA 0.327 nan 4.420 nan 0.000 0.266 401 P C -0.636 176.401 177.300 -0.438 0.000 1.195 401 P CA -0.022 62.272 63.100 -1.342 0.000 0.768 401 P CB 0.613 31.619 31.700 -1.156 0.000 0.838 402 S N 0.000 115.611 115.700 -0.148 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 402 S CB 0.000 63.206 63.200 0.010 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517