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 3mvc_1_B DATA FIRST_RESID 195 DATA SEQUENCE LHLTQPQILF VRKTWNHARN QGALEPAISI FRNSFFKNPE IRQMIMFGTK DATA SEQUENCE NEGHERLKKH AQLFTVLMDD LIANLXXXSA TVAGLREAGE KHVWPTRNQY DATA SEQUENCE GCPFHAHLLD QFATAMIERT LEWGXXXXRT ETTQRGWTKI VLFVTEQLKE DATA SEQUENCE GFQDEQKRAR R 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 195 L HA 0.000 nan 4.340 nan 0.000 0.249 195 L C 0.000 176.487 176.870 -0.639 0.000 1.165 195 L CA 0.000 54.464 54.840 -0.627 0.000 0.813 195 L CB 0.000 41.499 42.059 -0.934 0.000 0.961 196 H N 6.302 125.304 119.070 -0.112 0.000 2.736 196 H HA 0.486 5.043 4.556 0.000 0.000 0.271 196 H C -0.877 174.401 175.328 -0.083 0.000 1.184 196 H CA -0.664 55.332 56.048 -0.087 0.000 1.378 196 H CB 1.249 30.981 29.762 -0.050 0.000 1.428 196 H HN 0.318 nan 8.280 nan 0.000 0.500 197 L N 2.542 123.746 121.223 -0.031 0.000 2.334 197 L HA 0.164 4.504 4.340 0.000 0.000 0.277 197 L C 1.293 178.148 176.870 -0.024 0.000 1.075 197 L CA -0.318 54.496 54.840 -0.044 0.000 0.804 197 L CB 1.419 43.417 42.059 -0.103 0.000 1.174 197 L HN 0.574 nan 8.230 nan 0.000 0.438 198 T N -0.997 113.545 114.554 -0.021 0.000 2.828 198 T HA 0.120 4.471 4.350 0.000 0.000 0.290 198 T C 0.807 175.492 174.700 -0.025 0.000 1.019 198 T CA -0.375 61.714 62.100 -0.019 0.000 1.031 198 T CB 0.867 69.724 68.868 -0.018 0.000 1.001 198 T HN 0.567 nan 8.240 nan 0.000 0.531 199 Q N 1.188 120.977 119.800 -0.019 0.000 2.084 199 Q HA 0.027 4.368 4.340 0.000 0.000 0.202 199 Q C -0.827 175.170 176.000 -0.005 0.000 0.978 199 Q CA 1.887 57.681 55.803 -0.016 0.000 0.844 199 Q CB -1.632 27.100 28.738 -0.011 0.000 0.898 199 Q HN 0.638 nan 8.270 nan 0.000 0.426 200 P HA -0.118 nan 4.420 nan 0.000 0.218 200 P C 0.804 178.125 177.300 0.035 0.000 1.149 200 P CA 1.376 64.485 63.100 0.015 0.000 0.817 200 P CB -0.041 31.656 31.700 -0.004 0.000 0.785 201 Q N -0.784 119.018 119.800 0.004 0.000 2.084 201 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 201 Q C 2.168 178.158 176.000 -0.016 0.000 0.978 201 Q CA 1.185 56.991 55.803 0.006 0.000 0.844 201 Q CB -0.572 28.145 28.738 -0.035 0.000 0.898 201 Q HN 0.275 nan 8.270 nan 0.000 0.426 202 I N 0.497 121.040 120.570 -0.046 0.000 2.179 202 I HA -0.307 3.863 4.170 0.000 0.000 0.242 202 I C 2.112 178.205 176.117 -0.040 0.000 1.088 202 I CA 1.106 62.358 61.300 -0.080 0.000 1.357 202 I CB -0.247 37.711 38.000 -0.071 0.000 1.051 202 I HN 0.224 nan 8.210 nan 0.000 0.409 203 L N -0.430 120.803 121.223 0.016 0.000 2.046 203 L HA -0.244 4.096 4.340 0.000 0.000 0.208 203 L C 2.576 179.501 176.870 0.092 0.000 1.077 203 L CA 1.432 56.301 54.840 0.048 0.000 0.747 203 L CB -0.651 41.445 42.059 0.062 0.000 0.896 203 L HN 0.211 nan 8.230 nan 0.000 0.432 204 F N 0.087 120.025 119.950 -0.020 0.000 2.146 204 F HA -0.150 4.377 4.527 0.000 0.000 0.298 204 F C 2.253 178.080 175.800 0.044 0.000 1.096 204 F CA 1.270 59.287 58.000 0.027 0.000 1.275 204 F CB -0.226 38.788 39.000 0.023 0.000 1.008 204 F HN -0.279 nan 8.300 nan 0.000 0.480 205 V N 0.994 120.816 119.914 -0.153 0.000 2.343 205 V HA -0.293 3.827 4.120 0.000 0.000 0.247 205 V C 2.509 178.538 176.094 -0.110 0.000 1.051 205 V CA 2.261 64.278 62.300 -0.473 0.000 1.036 205 V CB -0.623 30.697 31.823 -0.840 0.000 0.654 205 V HN 0.277 nan 8.190 nan 0.000 0.451 206 R N -0.110 120.355 120.500 -0.059 0.000 2.075 206 R HA -0.166 4.174 4.340 0.000 0.000 0.232 206 R C 2.434 178.807 176.300 0.121 0.000 1.126 206 R CA 1.623 57.762 56.100 0.065 0.000 0.963 206 R CB -0.335 29.979 30.300 0.024 0.000 0.858 206 R HN 0.467 nan 8.270 nan 0.000 0.435 207 K N 0.569 120.997 120.400 0.046 0.000 2.026 207 K HA -0.140 4.180 4.320 0.000 0.000 0.208 207 K C 2.006 178.645 176.600 0.065 0.000 1.048 207 K CA 2.036 58.346 56.287 0.037 0.000 0.929 207 K CB -0.068 32.435 32.500 0.004 0.000 0.713 207 K HN 0.264 nan 8.250 nan 0.000 0.439 208 T N -1.593 112.985 114.554 0.041 0.000 2.857 208 T HA -0.165 4.185 4.350 0.000 0.000 0.266 208 T C 1.776 176.675 174.700 0.331 0.000 1.048 208 T CA 0.704 62.916 62.100 0.185 0.000 1.139 208 T CB -0.717 68.254 68.868 0.173 0.000 0.874 208 T HN 0.512 nan 8.240 nan 0.000 0.455 209 W N 2.702 124.167 121.300 0.275 0.000 2.355 209 W HA -0.155 4.505 4.660 0.000 0.000 0.309 209 W C 1.666 178.137 176.519 -0.080 0.000 1.206 209 W CA 1.208 58.620 57.345 0.112 0.000 1.284 209 W CB -0.353 29.270 29.460 0.271 0.000 1.145 209 W HN 0.232 nan 8.180 nan 0.000 0.502 210 N N -0.195 118.519 118.700 0.024 0.000 2.244 210 N HA -0.209 4.531 4.740 0.000 0.000 0.183 210 N C 1.453 176.864 175.510 -0.165 0.000 1.016 210 N CA 1.765 54.742 53.050 -0.122 0.000 0.866 210 N CB -0.935 37.565 38.487 0.023 0.000 0.980 210 N HN 0.345 nan 8.380 nan 0.000 0.430 211 H N 1.235 120.206 119.070 -0.165 0.000 2.319 211 H HA 0.026 4.582 4.556 0.000 0.000 0.299 211 H C 1.897 177.047 175.328 -0.297 0.000 1.092 211 H CA 2.094 58.044 56.048 -0.163 0.000 1.302 211 H CB -0.243 29.477 29.762 -0.069 0.000 1.373 211 H HN 0.195 nan 8.280 nan 0.000 0.497 212 A N 0.947 123.437 122.820 -0.550 0.000 1.933 212 A HA -0.145 4.176 4.320 0.000 0.000 0.218 212 A C 2.321 179.418 177.584 -0.812 0.000 1.175 212 A CA 1.417 52.912 52.037 -0.903 0.000 0.628 212 A CB -0.309 17.654 19.000 -1.728 0.000 0.814 212 A HN 0.347 nan 8.150 nan 0.000 0.444 213 R N 0.153 120.159 120.500 -0.823 0.000 2.237 213 R HA -0.024 4.316 4.340 0.000 0.000 0.219 213 R C 0.832 176.886 176.300 -0.410 0.000 1.080 213 R CA 0.770 56.469 56.100 -0.669 0.000 0.995 213 R CB -0.642 29.251 30.300 -0.679 0.000 0.875 213 R HN 0.504 nan 8.270 nan 0.000 0.462 214 N N 1.265 119.738 118.700 -0.379 0.000 2.550 214 N HA -0.087 4.653 4.740 0.000 0.000 0.186 214 N C 1.233 176.592 175.510 -0.252 0.000 1.110 214 N CA 0.643 53.530 53.050 -0.272 0.000 0.912 214 N CB 0.110 38.446 38.487 -0.251 0.000 0.968 214 N HN 0.420 nan 8.380 nan 0.000 0.448 215 Q N -0.603 119.019 119.800 -0.297 0.000 2.432 215 Q HA 0.244 4.584 4.340 0.000 0.000 0.205 215 Q C 0.534 176.440 176.000 -0.156 0.000 0.945 215 Q CA 0.300 55.969 55.803 -0.223 0.000 0.924 215 Q CB 0.590 29.185 28.738 -0.238 0.000 1.016 215 Q HN 0.223 nan 8.270 nan 0.000 0.503 216 G N -1.358 107.345 108.800 -0.162 0.000 2.358 216 G HA2 0.288 4.249 3.960 0.000 0.000 0.301 216 G HA3 0.288 4.249 3.960 0.000 0.000 0.301 216 G C -0.189 174.646 174.900 -0.109 0.000 1.539 216 G CA -0.466 44.568 45.100 -0.109 0.000 0.893 216 G HN -0.050 nan 8.290 nan 0.000 0.636 217 A N -0.256 122.522 122.820 -0.069 0.000 1.948 217 A HA 0.073 4.393 4.320 0.000 0.000 0.220 217 A C 1.991 179.553 177.584 -0.037 0.000 1.177 217 A CA 1.947 53.953 52.037 -0.052 0.000 0.636 217 A CB -0.341 18.643 19.000 -0.026 0.000 0.815 217 A HN 0.867 nan 8.150 nan 0.000 0.449 218 L N -0.477 120.734 121.223 -0.021 0.000 2.700 218 L HA 0.182 4.522 4.340 0.000 0.000 0.234 218 L C -0.155 176.722 176.870 0.012 0.000 1.156 218 L CA -0.333 54.520 54.840 0.021 0.000 0.946 218 L CB 0.020 42.108 42.059 0.048 0.000 1.216 218 L HN 0.220 nan 8.230 nan 0.000 0.493 219 E N 1.338 121.491 120.200 -0.078 0.000 2.248 219 E HA 0.246 4.596 4.350 0.000 0.000 0.272 219 E C -1.818 174.582 176.600 -0.334 0.000 1.008 219 E CA -1.961 54.353 56.400 -0.143 0.000 0.856 219 E CB 1.470 31.066 29.700 -0.173 0.000 1.120 219 E HN -0.145 nan 8.360 nan 0.000 0.397 220 P HA 0.079 nan 4.420 nan 0.000 0.257 220 P C 0.765 178.136 177.300 0.119 0.000 1.281 220 P CA 0.276 63.278 63.100 -0.164 0.000 0.826 220 P CB 0.287 31.808 31.700 -0.298 0.000 1.237 221 A N 1.079 124.030 122.820 0.219 0.000 1.892 221 A HA -0.198 4.122 4.320 0.000 0.000 0.218 221 A C 2.163 180.015 177.584 0.447 0.000 1.188 221 A CA 1.452 53.785 52.037 0.494 0.000 0.631 221 A CB -1.570 17.800 19.000 0.616 0.000 0.822 221 A HN 0.258 nan 8.150 nan 0.000 0.447 222 I N -0.612 120.122 120.570 0.274 0.000 2.315 222 I HA -0.195 3.975 4.170 0.000 0.000 0.248 222 I C 2.317 178.516 176.117 0.137 0.000 1.117 222 I CA 1.668 63.094 61.300 0.210 0.000 1.404 222 I CB -0.029 38.041 38.000 0.115 0.000 1.071 222 I HN 0.266 nan 8.210 nan 0.000 0.419 223 S N 0.844 116.607 115.700 0.105 0.000 2.402 223 S HA -0.092 4.379 4.470 0.000 0.000 0.229 223 S C 1.839 176.449 174.600 0.017 0.000 1.021 223 S CA 1.267 59.503 58.200 0.061 0.000 0.974 223 S CB -0.288 62.960 63.200 0.080 0.000 0.800 223 S HN 0.422 nan 8.310 nan 0.000 0.484 224 I N 0.281 120.877 120.570 0.043 0.000 2.202 224 I HA -0.165 4.005 4.170 0.000 0.000 0.242 224 I C 1.846 177.775 176.117 -0.314 0.000 1.091 224 I CA 1.299 62.510 61.300 -0.148 0.000 1.368 224 I CB -0.363 37.559 38.000 -0.131 0.000 1.058 224 I HN 0.198 nan 8.210 nan 0.000 0.410 225 F N 0.952 120.803 119.950 -0.165 0.000 2.134 225 F HA -0.179 4.348 4.527 0.000 0.000 0.299 225 F C 2.703 178.007 175.800 -0.828 0.000 1.097 225 F CA 1.472 59.291 58.000 -0.300 0.000 1.264 225 F CB -0.461 38.422 39.000 -0.195 0.000 1.001 225 F HN -0.125 nan 8.300 nan 0.000 0.479 226 R N -0.254 119.947 120.500 -0.498 0.000 2.096 226 R HA -0.183 4.157 4.340 0.000 0.000 0.235 226 R C 1.967 178.105 176.300 -0.269 0.000 1.127 226 R CA 1.411 57.155 56.100 -0.594 0.000 0.968 226 R CB -0.577 29.621 30.300 -0.170 0.000 0.861 226 R HN 0.195 nan 8.270 nan 0.000 0.440 227 N N 0.418 119.037 118.700 -0.135 0.000 2.166 227 N HA -0.150 4.590 4.740 0.000 0.000 0.186 227 N C 1.650 177.147 175.510 -0.022 0.000 1.019 227 N CA 1.786 54.832 53.050 -0.007 0.000 0.856 227 N CB -0.104 38.340 38.487 -0.071 0.000 0.993 227 N HN 0.175 nan 8.380 nan 0.000 0.426 228 S N -0.756 114.852 115.700 -0.154 0.000 2.419 228 S HA -0.082 4.388 4.470 0.000 0.000 0.233 228 S C 1.783 176.474 174.600 0.152 0.000 1.016 228 S CA 0.519 58.694 58.200 -0.042 0.000 0.974 228 S CB -0.717 62.465 63.200 -0.030 0.000 0.786 228 S HN 0.184 nan 8.310 nan 0.000 0.492 229 F N 1.119 121.032 119.950 -0.062 0.000 2.269 229 F HA 0.148 4.675 4.527 0.000 0.000 0.301 229 F C 1.732 177.363 175.800 -0.282 0.000 1.082 229 F CA -0.194 57.684 58.000 -0.203 0.000 1.360 229 F CB -1.232 37.553 39.000 -0.360 0.000 1.041 229 F HN 0.235 nan 8.300 nan 0.000 0.512 230 F N 0.085 120.149 119.950 0.189 0.000 2.569 230 F HA 0.013 4.540 4.527 0.000 0.000 0.295 230 F C 2.004 177.838 175.800 0.057 0.000 1.115 230 F CA 0.442 58.501 58.000 0.098 0.000 1.450 230 F CB -0.436 38.601 39.000 0.062 0.000 1.107 230 F HN -0.248 nan 8.300 nan 0.000 0.563 231 K N -0.153 120.359 120.400 0.187 0.000 2.148 231 K HA -0.065 4.255 4.320 0.000 0.000 0.204 231 K C 0.228 176.882 176.600 0.090 0.000 1.050 231 K CA 0.807 57.155 56.287 0.102 0.000 0.942 231 K CB -0.471 32.050 32.500 0.035 0.000 0.724 231 K HN 0.120 nan 8.250 nan 0.000 0.446 232 N N -0.713 118.043 118.700 0.093 0.000 2.655 232 N HA 0.161 4.901 4.740 0.000 0.000 0.277 232 N C -2.639 172.898 175.510 0.044 0.000 1.177 232 N CA -1.504 51.586 53.050 0.068 0.000 0.882 232 N CB 1.759 40.277 38.487 0.051 0.000 1.481 232 N HN -0.284 nan 8.380 nan 0.000 0.547 233 P HA -0.088 nan 4.420 nan 0.000 0.219 233 P C 0.822 178.070 177.300 -0.087 0.000 1.146 233 P CA 0.987 64.052 63.100 -0.058 0.000 0.808 233 P CB 0.515 32.197 31.700 -0.029 0.000 0.779 234 E N -0.521 119.661 120.200 -0.030 0.000 2.153 234 E HA -0.131 4.219 4.350 0.000 0.000 0.194 234 E C 2.033 178.610 176.600 -0.038 0.000 0.988 234 E CA 0.876 57.263 56.400 -0.022 0.000 0.811 234 E CB -0.669 29.040 29.700 0.015 0.000 0.746 234 E HN 0.378 nan 8.360 nan 0.000 0.466 235 I N 0.623 121.183 120.570 -0.018 0.000 2.226 235 I HA -0.271 3.899 4.170 0.000 0.000 0.245 235 I C 2.781 178.806 176.117 -0.153 0.000 1.100 235 I CA 1.057 62.380 61.300 0.038 0.000 1.374 235 I CB -0.263 37.863 38.000 0.210 0.000 1.057 235 I HN 0.028 nan 8.210 nan 0.000 0.413 236 R N 1.022 121.211 120.500 -0.518 0.000 2.073 236 R HA -0.199 4.142 4.340 0.000 0.000 0.234 236 R C 2.318 178.298 176.300 -0.534 0.000 1.134 236 R CA 1.550 56.949 56.100 -1.169 0.000 0.952 236 R CB -0.132 29.428 30.300 -1.233 0.000 0.850 236 R HN 0.412 nan 8.270 nan 0.000 0.433 237 Q N -0.234 119.400 119.800 -0.276 0.000 2.135 237 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 237 Q C 2.169 178.174 176.000 0.008 0.000 0.981 237 Q CA 2.063 57.802 55.803 -0.107 0.000 0.856 237 Q CB -0.097 28.623 28.738 -0.031 0.000 0.902 237 Q HN 0.447 nan 8.270 nan 0.000 0.425 238 M N -0.159 119.437 119.600 -0.006 0.000 2.134 238 M HA -0.094 4.386 4.480 0.000 0.000 0.262 238 M C 2.146 178.432 176.300 -0.023 0.000 1.076 238 M CA 1.320 56.647 55.300 0.046 0.000 1.143 238 M CB -0.137 32.520 32.600 0.096 0.000 1.346 238 M HN 0.137 nan 8.290 nan 0.000 0.421 239 I N 0.125 120.637 120.570 -0.097 0.000 2.315 239 I HA -0.214 3.956 4.170 0.000 0.000 0.248 239 I C 1.722 177.764 176.117 -0.125 0.000 1.117 239 I CA 0.835 62.042 61.300 -0.155 0.000 1.404 239 I CB -0.141 37.780 38.000 -0.133 0.000 1.071 239 I HN 0.346 nan 8.210 nan 0.000 0.419 240 M N 0.022 119.525 119.600 -0.161 0.000 2.505 240 M HA 0.121 4.601 4.480 0.000 0.000 0.230 240 M C 0.309 176.570 176.300 -0.065 0.000 1.153 240 M CA -0.191 55.012 55.300 -0.162 0.000 0.997 240 M CB -1.293 31.142 32.600 -0.274 0.000 1.606 240 M HN 0.003 nan 8.290 nan 0.000 0.481 241 F N 1.810 121.691 119.950 -0.114 0.000 2.607 241 F HA 0.362 4.889 4.527 0.000 0.000 0.374 241 F C 1.181 176.964 175.800 -0.028 0.000 1.104 241 F CA 1.715 59.687 58.000 -0.047 0.000 1.296 241 F CB 0.334 39.356 39.000 0.037 0.000 1.085 241 F HN 0.519 nan 8.300 nan 0.000 0.584 242 G N 3.036 111.409 108.800 -0.711 0.000 2.451 242 G HA2 -0.082 3.878 3.960 0.000 0.000 0.208 242 G HA3 -0.082 3.878 3.960 0.000 0.000 0.208 242 G C -0.209 174.545 174.900 -0.244 0.000 1.248 242 G CA -0.439 44.401 45.100 -0.434 0.000 0.989 242 G HN 1.226 nan 8.290 nan 0.000 0.559 243 T N -1.180 113.299 114.554 -0.124 0.000 2.748 243 T HA 0.437 4.787 4.350 0.000 0.000 0.304 243 T C 1.548 176.226 174.700 -0.037 0.000 1.041 243 T CA 0.998 63.054 62.100 -0.074 0.000 1.033 243 T CB 1.277 70.124 68.868 -0.036 0.000 0.995 243 T HN 1.002 nan 8.240 nan 0.000 0.536 244 K N 0.523 120.923 120.400 0.000 0.000 2.032 244 K HA -0.230 4.090 4.320 0.000 0.000 0.209 244 K C 2.285 178.974 176.600 0.149 0.000 1.048 244 K CA 1.749 58.083 56.287 0.079 0.000 0.927 244 K CB -0.322 32.234 32.500 0.093 0.000 0.712 244 K HN 0.734 nan 8.250 nan 0.000 0.441 245 N N 0.433 119.184 118.700 0.086 0.000 2.142 245 N HA -0.184 4.556 4.740 0.000 0.000 0.186 245 N C 1.417 176.974 175.510 0.079 0.000 1.023 245 N CA 1.368 54.469 53.050 0.085 0.000 0.852 245 N CB 0.055 38.567 38.487 0.041 0.000 0.998 245 N HN 0.328 nan 8.380 nan 0.000 0.424 246 E N -0.241 119.985 120.200 0.045 0.000 2.085 246 E HA -0.132 4.218 4.350 0.000 0.000 0.194 246 E C 1.990 178.609 176.600 0.031 0.000 0.994 246 E CA 1.177 57.600 56.400 0.040 0.000 0.801 246 E CB -0.311 29.410 29.700 0.037 0.000 0.743 246 E HN 0.478 nan 8.360 nan 0.000 0.453 247 G N 0.590 109.388 108.800 -0.004 0.000 2.402 247 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 247 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 247 G C 1.328 176.173 174.900 -0.092 0.000 1.162 247 G CA 0.653 45.709 45.100 -0.073 0.000 0.777 247 G HN 0.259 nan 8.290 nan 0.000 0.539 248 H N 0.430 119.504 119.070 0.007 0.000 2.389 248 H HA 0.015 4.571 4.556 0.000 0.000 0.299 248 H C 2.589 177.927 175.328 0.017 0.000 1.081 248 H CA 1.246 57.304 56.048 0.017 0.000 1.345 248 H CB 0.203 29.974 29.762 0.014 0.000 1.393 248 H HN 0.296 nan 8.280 nan 0.000 0.520 249 E N 0.839 121.115 120.200 0.126 0.000 2.077 249 E HA -0.140 4.210 4.350 0.000 0.000 0.193 249 E C 2.337 178.971 176.600 0.058 0.000 0.989 249 E CA 0.427 56.873 56.400 0.076 0.000 0.800 249 E CB -0.113 29.622 29.700 0.057 0.000 0.746 249 E HN 0.380 nan 8.360 nan 0.000 0.452 250 R N 0.460 120.987 120.500 0.046 0.000 2.075 250 R HA -0.121 4.219 4.340 0.000 0.000 0.232 250 R C 2.442 178.783 176.300 0.067 0.000 1.126 250 R CA 0.803 56.940 56.100 0.062 0.000 0.963 250 R CB -0.229 30.079 30.300 0.013 0.000 0.858 250 R HN 0.090 nan 8.270 nan 0.000 0.435 251 L N 1.609 122.827 121.223 -0.008 0.000 2.046 251 L HA -0.154 4.186 4.340 0.000 0.000 0.208 251 L C 2.194 179.046 176.870 -0.030 0.000 1.077 251 L CA 1.940 56.747 54.840 -0.055 0.000 0.747 251 L CB -0.588 41.480 42.059 0.014 0.000 0.896 251 L HN 0.085 nan 8.230 nan 0.000 0.432 252 K N -0.590 119.831 120.400 0.035 0.000 2.057 252 K HA -0.235 4.085 4.320 0.000 0.000 0.207 252 K C 2.337 178.957 176.600 0.032 0.000 1.049 252 K CA 1.467 57.780 56.287 0.043 0.000 0.931 252 K CB -0.204 32.332 32.500 0.059 0.000 0.714 252 K HN 0.212 nan 8.250 nan 0.000 0.440 253 K N 0.061 120.481 120.400 0.033 0.000 2.097 253 K HA -0.179 4.141 4.320 0.000 0.000 0.206 253 K C 1.922 178.503 176.600 -0.030 0.000 1.049 253 K CA 1.710 58.002 56.287 0.009 0.000 0.933 253 K CB -0.185 32.316 32.500 0.001 0.000 0.717 253 K HN 0.308 nan 8.250 nan 0.000 0.442 254 H N -0.014 118.963 119.070 -0.155 0.000 2.353 254 H HA -0.061 4.495 4.556 0.000 0.000 0.300 254 H C 1.899 177.136 175.328 -0.152 0.000 1.090 254 H CA 2.029 57.910 56.048 -0.278 0.000 1.327 254 H CB -0.127 29.184 29.762 -0.751 0.000 1.383 254 H HN 0.361 nan 8.280 nan 0.000 0.508 255 A N 0.514 123.317 122.820 -0.028 0.000 1.902 255 A HA -0.234 4.086 4.320 0.000 0.000 0.217 255 A C 2.181 179.907 177.584 0.236 0.000 1.181 255 A CA 1.728 53.887 52.037 0.203 0.000 0.623 255 A CB -0.458 18.630 19.000 0.146 0.000 0.818 255 A HN 0.494 nan 8.150 nan 0.000 0.443 256 Q N -0.407 119.471 119.800 0.130 0.000 2.050 256 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 256 Q C 2.115 178.195 176.000 0.134 0.000 0.980 256 Q CA 1.568 57.437 55.803 0.110 0.000 0.840 256 Q CB -0.341 28.433 28.738 0.060 0.000 0.898 256 Q HN 0.681 nan 8.270 nan 0.000 0.424 257 L N -0.686 120.611 121.223 0.123 0.000 2.056 257 L HA -0.152 4.188 4.340 0.000 0.000 0.207 257 L C 2.295 179.311 176.870 0.243 0.000 1.078 257 L CA 0.773 55.689 54.840 0.127 0.000 0.749 257 L CB -0.381 41.707 42.059 0.048 0.000 0.901 257 L HN 0.202 nan 8.230 nan 0.000 0.433 258 F N 0.936 121.006 119.950 0.200 0.000 2.186 258 F HA -0.173 4.354 4.527 0.000 0.000 0.299 258 F C 2.477 178.449 175.800 0.286 0.000 1.090 258 F CA 1.570 59.746 58.000 0.293 0.000 1.307 258 F CB -0.456 38.859 39.000 0.524 0.000 1.019 258 F HN -0.055 nan 8.300 nan 0.000 0.489 259 T N -0.169 114.560 114.554 0.292 0.000 2.708 259 T HA -0.165 4.185 4.350 0.000 0.000 0.266 259 T C 2.252 177.040 174.700 0.147 0.000 1.037 259 T CA 1.700 63.934 62.100 0.224 0.000 1.146 259 T CB -0.671 68.311 68.868 0.191 0.000 0.865 259 T HN 0.090 nan 8.240 nan 0.000 0.435 260 V N 1.521 121.501 119.914 0.109 0.000 2.295 260 V HA -0.127 3.993 4.120 0.000 0.000 0.246 260 V C 2.510 178.621 176.094 0.030 0.000 1.049 260 V CA 1.503 63.846 62.300 0.072 0.000 1.024 260 V CB -0.689 31.171 31.823 0.062 0.000 0.648 260 V HN 0.437 nan 8.190 nan 0.000 0.447 261 L N -1.221 120.005 121.223 0.006 0.000 2.017 261 L HA -0.200 4.140 4.340 0.000 0.000 0.208 261 L C 2.652 179.439 176.870 -0.139 0.000 1.073 261 L CA 1.370 56.186 54.840 -0.039 0.000 0.745 261 L CB -0.534 41.527 42.059 0.004 0.000 0.894 261 L HN 0.302 nan 8.230 nan 0.000 0.432 262 M N -0.674 118.757 119.600 -0.282 0.000 2.132 262 M HA -0.175 4.305 4.480 0.000 0.000 0.263 262 M C 1.906 178.001 176.300 -0.341 0.000 1.065 262 M CA 1.534 56.573 55.300 -0.436 0.000 1.122 262 M CB -1.175 31.023 32.600 -0.671 0.000 1.365 262 M HN 0.168 nan 8.290 nan 0.000 0.411 263 D N 0.918 121.303 120.400 -0.024 0.000 2.104 263 D HA -0.167 4.474 4.640 0.000 0.000 0.194 263 D C 1.599 177.891 176.300 -0.013 0.000 0.994 263 D CA 1.321 55.387 54.000 0.109 0.000 0.830 263 D CB -0.254 40.662 40.800 0.194 0.000 0.959 263 D HN 0.297 nan 8.370 nan 0.000 0.452 264 D N -0.129 120.256 120.400 -0.026 0.000 2.117 264 D HA -0.104 4.536 4.640 0.000 0.000 0.198 264 D C 2.139 178.404 176.300 -0.057 0.000 0.982 264 D CA 0.245 54.230 54.000 -0.025 0.000 0.828 264 D CB -0.400 40.395 40.800 -0.007 0.000 0.967 264 D HN 0.128 nan 8.370 nan 0.000 0.464 265 L N 0.862 122.032 121.223 -0.089 0.000 2.017 265 L HA -0.104 4.236 4.340 0.000 0.000 0.208 265 L C 2.073 178.851 176.870 -0.153 0.000 1.073 265 L CA 1.500 56.284 54.840 -0.093 0.000 0.745 265 L CB -0.562 41.451 42.059 -0.075 0.000 0.894 265 L HN -0.001 nan 8.230 nan 0.000 0.432 266 I N -0.331 120.097 120.570 -0.236 0.000 2.315 266 I HA -0.231 3.939 4.170 0.000 0.000 0.248 266 I C 2.487 178.518 176.117 -0.142 0.000 1.117 266 I CA 1.051 62.194 61.300 -0.262 0.000 1.404 266 I CB -0.597 37.129 38.000 -0.456 0.000 1.071 266 I HN 0.373 nan 8.210 nan 0.000 0.419 267 A N 0.263 123.031 122.820 -0.087 0.000 2.066 267 A HA -0.075 4.245 4.320 0.000 0.000 0.218 267 A C 1.566 179.121 177.584 -0.049 0.000 1.157 267 A CA 1.204 53.217 52.037 -0.040 0.000 0.670 267 A CB -0.307 18.689 19.000 -0.007 0.000 0.804 267 A HN 0.432 nan 8.150 nan 0.000 0.453 268 N N -0.081 118.580 118.700 -0.065 0.000 2.338 268 N HA 0.280 5.020 4.740 0.000 0.000 0.251 268 N C -0.234 175.225 175.510 -0.086 0.000 1.199 268 N CA -0.085 52.930 53.050 -0.059 0.000 0.879 268 N CB 0.481 38.944 38.487 -0.040 0.000 1.159 268 N HN 0.362 nan 8.380 nan 0.000 0.514 274 A N 1.153 123.991 122.820 0.030 0.000 1.883 274 A HA 0.246 4.566 4.320 0.000 0.000 0.217 274 A C 2.454 180.059 177.584 0.035 0.000 1.186 274 A CA 3.224 55.276 52.037 0.026 0.000 0.624 274 A CB -1.650 nan 19.000 nan 0.000 0.822 274 A HN 1.356 nan 8.150 nan 0.000 0.444 275 T N -1.174 113.408 114.554 0.047 0.000 2.821 275 T HA 0.058 4.409 4.350 0.000 0.000 0.267 275 T C 1.938 176.686 174.700 0.079 0.000 1.046 275 T CA 1.851 63.989 62.100 0.062 0.000 1.139 275 T CB -0.623 nan 68.868 nan 0.000 0.871 275 T HN 0.110 nan 8.240 nan 0.000 0.454 276 V N 1.794 121.772 119.914 0.107 0.000 2.255 276 V HA -0.141 3.979 4.120 0.000 0.000 0.247 276 V C 3.334 179.443 176.094 0.025 0.000 1.051 276 V CA 1.866 64.214 62.300 0.079 0.000 1.018 276 V CB -1.179 30.715 31.823 0.120 0.000 0.641 276 V HN 0.695 nan 8.190 nan 0.000 0.445 277 A N 0.486 123.324 122.820 0.030 0.000 1.908 277 A HA -0.141 4.179 4.320 0.000 0.000 0.218 277 A C 2.428 180.022 177.584 0.016 0.000 1.181 277 A CA 2.121 54.169 52.037 0.017 0.000 0.627 277 A CB -1.313 17.697 19.000 0.018 0.000 0.818 277 A HN 0.554 nan 8.150 nan 0.000 0.445 278 G N -0.288 108.527 108.800 0.024 0.000 2.418 278 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 278 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 278 G C 1.568 176.488 174.900 0.033 0.000 1.158 278 G CA 1.069 46.186 45.100 0.028 0.000 0.771 278 G HN 0.440 nan 8.290 nan 0.000 0.545 279 L N -0.332 120.907 121.223 0.026 0.000 2.017 279 L HA -0.038 4.302 4.340 0.000 0.000 0.208 279 L C 3.198 180.074 176.870 0.009 0.000 1.073 279 L CA 1.131 55.983 54.840 0.019 0.000 0.745 279 L CB -0.347 41.689 42.059 -0.039 0.000 0.894 279 L HN 0.130 nan 8.230 nan 0.000 0.432 280 R N -0.334 120.161 120.500 -0.008 0.000 2.081 280 R HA -0.147 4.193 4.340 0.000 0.000 0.235 280 R C 2.255 178.561 176.300 0.011 0.000 1.131 280 R CA 1.136 57.234 56.100 -0.004 0.000 0.960 280 R CB -0.292 30.001 30.300 -0.012 0.000 0.856 280 R HN 0.316 nan 8.270 nan 0.000 0.436 281 E N 0.692 120.897 120.200 0.009 0.000 2.118 281 E HA -0.168 4.183 4.350 0.000 0.000 0.195 281 E C 1.997 178.602 176.600 0.010 0.000 0.992 281 E CA 1.400 57.803 56.400 0.005 0.000 0.804 281 E CB -0.247 29.454 29.700 0.003 0.000 0.741 281 E HN 0.358 nan 8.360 nan 0.000 0.458 282 A N 1.077 123.917 122.820 0.033 0.000 1.902 282 A HA -0.075 4.245 4.320 0.000 0.000 0.217 282 A C 2.513 180.175 177.584 0.130 0.000 1.181 282 A CA 1.920 53.994 52.037 0.061 0.000 0.623 282 A CB -1.085 17.976 19.000 0.101 0.000 0.818 282 A HN 0.340 nan 8.150 nan 0.000 0.443 283 G N -0.327 108.540 108.800 0.112 0.000 2.440 283 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 283 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 283 G C 1.363 176.363 174.900 0.166 0.000 1.154 283 G CA 0.985 46.171 45.100 0.144 0.000 0.767 283 G HN 0.664 nan 8.290 nan 0.000 0.552 284 E N 0.425 120.660 120.200 0.059 0.000 2.171 284 E HA -0.135 4.215 4.350 0.000 0.000 0.197 284 E C 2.153 178.706 176.600 -0.078 0.000 0.997 284 E CA 0.761 57.154 56.400 -0.012 0.000 0.810 284 E CB -0.016 29.665 29.700 -0.030 0.000 0.738 284 E HN 0.265 nan 8.360 nan 0.000 0.467 285 K N 0.360 120.681 120.400 -0.131 0.000 2.574 285 K HA -0.079 4.241 4.320 0.000 0.000 0.193 285 K C 0.674 176.994 176.600 -0.466 0.000 1.035 285 K CA 0.783 56.915 56.287 -0.258 0.000 0.982 285 K CB -0.088 32.228 32.500 -0.307 0.000 0.795 285 K HN 0.380 nan 8.250 nan 0.000 0.491 286 H N -0.818 117.995 119.070 -0.429 0.000 2.520 286 H HA 0.138 4.694 4.556 0.000 0.000 0.284 286 H C -0.288 174.208 175.328 -1.387 0.000 1.037 286 H CA -0.242 55.163 56.048 -1.072 0.000 1.168 286 H CB 0.482 29.203 29.762 -1.735 0.000 1.497 286 H HN -0.223 nan 8.280 nan 0.000 0.547 287 V N 2.313 121.812 119.914 -0.691 0.000 2.364 287 V HA 0.111 4.231 4.120 0.000 0.000 0.272 287 V C -0.735 175.125 176.094 -0.389 0.000 1.036 287 V CA -0.536 61.480 62.300 -0.474 0.000 0.880 287 V CB 0.555 32.232 31.823 -0.244 0.000 0.991 287 V HN 0.412 nan 8.190 nan 0.000 0.460 288 W N 5.458 126.808 121.300 0.083 0.000 2.739 288 W HA 0.420 5.080 4.660 0.000 0.000 0.331 288 W C -1.885 174.647 176.519 0.022 0.000 1.049 288 W CA -2.463 54.912 57.345 0.049 0.000 1.234 288 W CB 1.238 30.744 29.460 0.077 0.000 1.404 288 W HN 0.401 nan 8.180 nan 0.000 0.477 289 P HA -0.156 nan 4.420 nan 0.000 0.215 289 P C 0.591 177.950 177.300 0.099 0.000 1.163 289 P CA 2.028 65.192 63.100 0.106 0.000 0.894 289 P CB 0.074 31.817 31.700 0.072 0.000 0.791 290 T N 1.651 116.262 114.554 0.094 0.000 2.747 290 T HA 0.162 4.512 4.350 0.000 0.000 0.301 290 T C 1.224 176.000 174.700 0.126 0.000 0.952 290 T CA -0.485 61.651 62.100 0.060 0.000 0.983 290 T CB 0.582 69.439 68.868 -0.018 0.000 0.930 290 T HN -0.048 nan 8.240 nan 0.000 0.494 291 R N 2.853 123.439 120.500 0.142 0.000 2.127 291 R HA -0.078 4.262 4.340 0.000 0.000 0.238 291 R C 1.400 177.831 176.300 0.219 0.000 1.134 291 R CA 1.011 57.238 56.100 0.212 0.000 0.975 291 R CB -0.364 30.024 30.300 0.146 0.000 0.865 291 R HN 0.662 nan 8.270 nan 0.000 0.447 292 N N 0.632 119.387 118.700 0.090 0.000 2.378 292 N HA -0.044 4.696 4.740 0.000 0.000 0.243 292 N C 1.172 176.587 175.510 -0.157 0.000 1.137 292 N CA -0.037 53.026 53.050 0.021 0.000 0.862 292 N CB 0.467 38.970 38.487 0.027 0.000 1.116 292 N HN 0.009 nan 8.380 nan 0.000 0.499 293 Q N 0.420 120.062 119.800 -0.264 0.000 2.152 293 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 293 Q C -0.135 175.109 176.000 -1.260 0.000 0.985 293 Q CA 1.763 57.143 55.803 -0.704 0.000 0.863 293 Q CB -0.225 27.980 28.738 -0.887 0.000 0.904 293 Q HN 0.605 nan 8.270 nan 0.000 0.422 294 Y N -1.116 118.684 120.300 -0.833 0.000 2.774 294 Y HA 0.463 5.013 4.550 0.000 0.000 0.305 294 Y C 1.113 176.597 175.900 -0.693 0.000 1.067 294 Y CA 0.008 57.317 58.100 -1.318 0.000 1.304 294 Y CB 0.635 38.485 38.460 -1.017 0.000 1.209 294 Y HN 0.247 nan 8.280 nan 0.000 0.543 295 G N -0.201 108.430 108.800 -0.282 0.000 4.269 295 G HA2 -0.352 3.608 3.960 0.000 0.000 0.290 295 G HA3 -0.352 3.608 3.960 0.000 0.000 0.290 295 G C 0.152 175.088 174.900 0.060 0.000 1.570 295 G CA -0.262 44.869 45.100 0.052 0.000 1.072 295 G HN 0.426 nan 8.290 nan 0.000 0.681 296 C N 5.255 124.610 119.300 0.092 0.000 2.527 296 C HA 0.678 5.138 4.460 0.000 0.000 0.396 296 C C -1.619 173.469 174.990 0.163 0.000 1.289 296 C CA -1.143 57.940 59.018 0.109 0.000 2.047 296 C CB 0.371 28.166 27.740 0.092 0.000 2.568 296 C HN 0.543 nan 8.230 nan 0.000 0.573 297 P HA 0.162 nan 4.420 nan 0.000 0.272 297 P C -0.848 176.464 177.300 0.020 0.000 1.223 297 P CA -0.008 63.165 63.100 0.122 0.000 0.784 297 P CB 0.267 31.979 31.700 0.019 0.000 0.923 298 F N 3.298 123.159 119.950 -0.148 0.000 2.410 298 F HA 0.287 4.814 4.527 0.000 0.000 0.348 298 F C 0.579 175.999 175.800 -0.634 0.000 1.106 298 F CA 0.491 58.272 58.000 -0.364 0.000 1.163 298 F CB 0.416 39.067 39.000 -0.581 0.000 1.129 298 F HN 0.321 nan 8.300 nan 0.000 0.516 299 H N 3.491 122.268 119.070 -0.488 0.000 2.928 299 H HA 0.390 4.946 4.556 0.000 0.000 0.371 299 H C 0.498 175.562 175.328 -0.439 0.000 1.186 299 H CA -0.213 55.713 56.048 -0.202 0.000 1.134 299 H CB 1.799 31.544 29.762 -0.028 0.000 1.824 299 H HN 0.662 nan 8.280 nan 0.000 0.554 300 A N 0.622 123.493 122.820 0.084 0.000 1.978 300 A HA -0.262 4.058 4.320 0.000 0.000 0.220 300 A C 1.885 179.448 177.584 -0.035 0.000 1.170 300 A CA 2.194 54.259 52.037 0.047 0.000 0.636 300 A CB -0.893 18.249 19.000 0.237 0.000 0.810 300 A HN 0.820 nan 8.150 nan 0.000 0.448 301 H N -0.008 119.017 119.070 -0.074 0.000 2.457 301 H HA -0.032 4.524 4.556 0.000 0.000 0.297 301 H C 1.627 176.877 175.328 -0.129 0.000 1.092 301 H CA 1.694 57.697 56.048 -0.074 0.000 1.309 301 H CB -0.284 29.447 29.762 -0.053 0.000 1.382 301 H HN 0.426 nan 8.280 nan 0.000 0.535 302 L N -0.355 120.702 121.223 -0.276 0.000 2.127 302 L HA -0.190 4.151 4.340 0.000 0.000 0.211 302 L C 2.223 178.930 176.870 -0.272 0.000 1.089 302 L CA 1.002 55.631 54.840 -0.352 0.000 0.757 302 L CB -0.366 41.313 42.059 -0.633 0.000 0.899 302 L HN 0.345 nan 8.230 nan 0.000 0.434 303 L N -0.725 120.344 121.223 -0.256 0.000 2.217 303 L HA -0.146 4.194 4.340 0.000 0.000 0.211 303 L C 2.088 178.927 176.870 -0.052 0.000 1.107 303 L CA 0.612 55.382 54.840 -0.116 0.000 0.783 303 L CB -0.457 41.545 42.059 -0.094 0.000 0.919 303 L HN 0.255 nan 8.230 nan 0.000 0.442 304 D N -0.140 120.168 120.400 -0.153 0.000 2.144 304 D HA -0.172 4.468 4.640 0.000 0.000 0.200 304 D C 2.208 178.403 176.300 -0.175 0.000 0.978 304 D CA 1.059 54.964 54.000 -0.159 0.000 0.833 304 D CB -0.092 40.568 40.800 -0.235 0.000 0.961 304 D HN 0.420 nan 8.370 nan 0.000 0.470 305 Q N -0.387 119.261 119.800 -0.254 0.000 2.119 305 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 305 Q C 2.046 177.999 176.000 -0.079 0.000 0.972 305 Q CA 0.670 56.376 55.803 -0.161 0.000 0.847 305 Q CB -0.214 28.430 28.738 -0.157 0.000 0.903 305 Q HN 0.252 nan 8.270 nan 0.000 0.433 306 F N 1.346 121.180 119.950 -0.193 0.000 2.134 306 F HA -0.204 4.323 4.527 0.000 0.000 0.299 306 F C 2.154 177.849 175.800 -0.175 0.000 1.097 306 F CA 1.268 59.141 58.000 -0.212 0.000 1.264 306 F CB -0.252 38.591 39.000 -0.262 0.000 1.001 306 F HN 0.014 nan 8.300 nan 0.000 0.479 307 A N -0.455 122.365 122.820 -0.000 0.000 1.883 307 A HA -0.195 4.125 4.320 0.000 0.000 0.217 307 A C 2.198 179.707 177.584 -0.124 0.000 1.186 307 A CA 2.351 54.367 52.037 -0.035 0.000 0.624 307 A CB -1.467 17.552 19.000 0.032 0.000 0.822 307 A HN 0.430 nan 8.150 nan 0.000 0.444 308 T N 0.366 114.850 114.554 -0.117 0.000 2.684 308 T HA -0.082 4.268 4.350 0.000 0.000 0.267 308 T C 2.224 176.821 174.700 -0.173 0.000 1.036 308 T CA 1.794 63.825 62.100 -0.117 0.000 1.148 308 T CB -0.530 68.286 68.868 -0.086 0.000 0.863 308 T HN 0.627 nan 8.240 nan 0.000 0.436 309 A N 1.162 123.840 122.820 -0.235 0.000 1.908 309 A HA -0.107 4.213 4.320 0.000 0.000 0.218 309 A C 2.316 179.690 177.584 -0.350 0.000 1.181 309 A CA 2.007 53.874 52.037 -0.284 0.000 0.627 309 A CB -0.713 18.075 19.000 -0.354 0.000 0.818 309 A HN 0.535 nan 8.150 nan 0.000 0.445 310 M N -0.621 118.707 119.600 -0.452 0.000 2.099 310 M HA -0.049 4.431 4.480 0.000 0.000 0.262 310 M C 1.947 178.052 176.300 -0.324 0.000 1.067 310 M CA 1.715 56.790 55.300 -0.375 0.000 1.124 310 M CB -0.286 32.119 32.600 -0.326 0.000 1.353 310 M HN 0.403 nan 8.290 nan 0.000 0.410 311 I N 0.403 120.830 120.570 -0.238 0.000 2.208 311 I HA -0.322 3.848 4.170 0.000 0.000 0.245 311 I C 2.091 178.039 176.117 -0.281 0.000 1.097 311 I CA 1.604 62.776 61.300 -0.213 0.000 1.363 311 I CB -0.563 37.380 38.000 -0.095 0.000 1.051 311 I HN 0.400 nan 8.210 nan 0.000 0.413 312 E N 0.334 120.389 120.200 -0.242 0.000 2.085 312 E HA -0.229 4.121 4.350 0.000 0.000 0.194 312 E C 2.308 178.713 176.600 -0.326 0.000 0.994 312 E CA 0.954 57.219 56.400 -0.225 0.000 0.801 312 E CB -0.035 29.567 29.700 -0.163 0.000 0.743 312 E HN 0.347 nan 8.360 nan 0.000 0.453 313 R N 0.074 120.322 120.500 -0.421 0.000 2.119 313 R HA -0.052 4.288 4.340 0.000 0.000 0.222 313 R C 2.626 178.136 176.300 -1.316 0.000 1.088 313 R CA 1.606 57.366 56.100 -0.566 0.000 0.984 313 R CB -1.163 28.963 30.300 -0.290 0.000 0.884 313 R HN 0.376 nan 8.270 nan 0.000 0.447 314 T N -0.310 113.335 114.554 -1.515 0.000 2.759 314 T HA -0.108 4.242 4.350 0.000 0.000 0.269 314 T C 2.038 176.101 174.700 -1.063 0.000 1.042 314 T CA 1.069 61.950 62.100 -2.030 0.000 1.140 314 T CB -0.449 67.535 68.868 -1.474 0.000 0.864 314 T HN 0.144 nan 8.240 nan 0.000 0.455 315 L N 0.660 121.530 121.223 -0.589 0.000 2.450 315 L HA 0.050 4.390 4.340 0.000 0.000 0.224 315 L C 2.440 179.201 176.870 -0.183 0.000 1.149 315 L CA 1.231 55.926 54.840 -0.242 0.000 0.816 315 L CB -0.467 41.498 42.059 -0.157 0.000 0.932 315 L HN 0.420 nan 8.230 nan 0.000 0.449 316 E N -1.563 118.438 120.200 -0.332 0.000 2.481 316 E HA -0.046 4.304 4.350 0.000 0.000 0.198 316 E C 1.081 177.758 176.600 0.129 0.000 1.027 316 E CA -0.141 56.199 56.400 -0.101 0.000 0.900 316 E CB 0.225 29.870 29.700 -0.090 0.000 0.993 316 E HN 0.460 nan 8.360 nan 0.000 0.482 317 W N 1.189 122.495 121.300 0.011 0.000 3.256 317 W HA 0.292 4.952 4.660 0.000 0.000 0.269 317 W C 0.923 177.503 176.519 0.102 0.000 1.310 317 W CA 0.003 57.389 57.345 0.068 0.000 1.673 317 W CB -0.079 29.371 29.460 -0.015 0.000 1.115 317 W HN -0.074 nan 8.180 nan 0.000 0.686 324 T N -1.229 113.150 114.554 -0.291 0.000 2.930 324 T HA 0.347 4.697 4.350 0.000 0.000 0.290 324 T C 0.697 175.290 174.700 -0.178 0.000 1.052 324 T CA -0.776 61.215 62.100 -0.182 0.000 1.017 324 T CB 1.963 70.738 68.868 -0.155 0.000 1.137 324 T HN 0.641 nan 8.240 nan 0.000 0.511 325 E N 0.436 120.575 120.200 -0.101 0.000 2.110 325 E HA -0.088 4.263 4.350 0.000 0.000 0.193 325 E C 1.925 178.480 176.600 -0.075 0.000 0.988 325 E CA 1.662 58.021 56.400 -0.069 0.000 0.804 325 E CB -0.254 29.422 29.700 -0.039 0.000 0.745 325 E HN 0.739 nan 8.360 nan 0.000 0.458 326 T N 0.310 114.812 114.554 -0.087 0.000 2.737 326 T HA -0.164 4.186 4.350 0.000 0.000 0.265 326 T C 2.239 176.877 174.700 -0.103 0.000 1.038 326 T CA 1.871 63.927 62.100 -0.074 0.000 1.144 326 T CB -0.527 68.302 68.868 -0.063 0.000 0.866 326 T HN 0.409 nan 8.240 nan 0.000 0.434 327 T N 0.766 115.201 114.554 -0.198 0.000 2.821 327 T HA -0.152 4.198 4.350 0.000 0.000 0.267 327 T C 2.022 176.579 174.700 -0.238 0.000 1.046 327 T CA 1.387 63.321 62.100 -0.277 0.000 1.139 327 T CB -0.442 68.104 68.868 -0.537 0.000 0.871 327 T HN 0.249 nan 8.240 nan 0.000 0.454 328 Q N 1.659 121.299 119.800 -0.267 0.000 2.226 328 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 328 Q C 2.316 178.419 176.000 0.172 0.000 0.975 328 Q CA 1.489 57.337 55.803 0.075 0.000 0.866 328 Q CB -0.564 28.209 28.738 0.059 0.000 0.915 328 Q HN 0.646 nan 8.270 nan 0.000 0.440 329 R N -0.787 119.749 120.500 0.060 0.000 2.241 329 R HA -0.056 4.284 4.340 0.000 0.000 0.224 329 R C 1.967 178.316 176.300 0.082 0.000 1.101 329 R CA 1.071 57.215 56.100 0.074 0.000 0.995 329 R CB -0.619 29.699 30.300 0.030 0.000 0.870 329 R HN 0.470 nan 8.270 nan 0.000 0.463 330 G N -0.107 108.724 108.800 0.052 0.000 2.469 330 G HA2 -0.287 3.674 3.960 0.000 0.000 0.219 330 G HA3 -0.287 3.674 3.960 0.000 0.000 0.219 330 G C 0.942 175.826 174.900 -0.026 0.000 1.150 330 G CA 0.765 45.849 45.100 -0.027 0.000 0.763 330 G HN 0.474 nan 8.290 nan 0.000 0.561 331 W N 0.902 122.288 121.300 0.143 0.000 2.388 331 W HA -0.010 4.651 4.660 0.000 0.000 0.294 331 W C 3.085 179.649 176.519 0.076 0.000 1.212 331 W CA 1.317 58.733 57.345 0.119 0.000 1.271 331 W CB -0.250 29.285 29.460 0.124 0.000 1.126 331 W HN 0.085 nan 8.180 nan 0.000 0.535 332 T N 0.283 115.012 114.554 0.293 0.000 2.746 332 T HA -0.205 4.145 4.350 0.000 0.000 0.267 332 T C 1.544 176.341 174.700 0.161 0.000 1.039 332 T CA 1.530 63.741 62.100 0.185 0.000 1.142 332 T CB -0.277 68.663 68.868 0.121 0.000 0.866 332 T HN 0.125 nan 8.240 nan 0.000 0.444 333 K N 0.626 121.102 120.400 0.128 0.000 2.032 333 K HA -0.010 4.310 4.320 0.000 0.000 0.209 333 K C 2.260 178.942 176.600 0.138 0.000 1.048 333 K CA 1.255 57.603 56.287 0.102 0.000 0.927 333 K CB -0.371 32.154 32.500 0.040 0.000 0.712 333 K HN 0.316 nan 8.250 nan 0.000 0.441 334 I N 0.664 121.312 120.570 0.131 0.000 2.179 334 I HA -0.282 3.888 4.170 0.000 0.000 0.242 334 I C 2.230 178.525 176.117 0.297 0.000 1.088 334 I CA 1.145 62.551 61.300 0.176 0.000 1.357 334 I CB -0.239 37.822 38.000 0.103 0.000 1.051 334 I HN -0.038 nan 8.210 nan 0.000 0.409 335 V N 0.941 121.037 119.914 0.303 0.000 2.358 335 V HA -0.256 3.864 4.120 0.000 0.000 0.246 335 V C 2.367 178.592 176.094 0.218 0.000 1.047 335 V CA 1.531 63.995 62.300 0.274 0.000 1.035 335 V CB -0.469 31.482 31.823 0.214 0.000 0.658 335 V HN 0.360 nan 8.190 nan 0.000 0.452 336 L N -1.085 120.251 121.223 0.189 0.000 2.046 336 L HA -0.203 4.138 4.340 0.000 0.000 0.208 336 L C 2.387 179.358 176.870 0.167 0.000 1.077 336 L CA 1.953 56.884 54.840 0.152 0.000 0.747 336 L CB -0.609 41.530 42.059 0.133 0.000 0.896 336 L HN 0.394 nan 8.230 nan 0.000 0.432 337 F N 0.158 120.147 119.950 0.065 0.000 2.102 337 F HA -0.203 4.324 4.527 0.000 0.000 0.298 337 F C 2.265 178.105 175.800 0.067 0.000 1.105 337 F CA 1.597 59.623 58.000 0.044 0.000 1.239 337 F CB -0.373 38.633 39.000 0.010 0.000 0.991 337 F HN -0.266 nan 8.300 nan 0.000 0.474 338 V N 0.643 120.611 119.914 0.090 0.000 2.255 338 V HA -0.355 3.765 4.120 0.000 0.000 0.247 338 V C 2.620 178.714 176.094 0.000 0.000 1.051 338 V CA 2.646 64.966 62.300 0.032 0.000 1.018 338 V CB -1.375 30.609 31.823 0.268 0.000 0.641 338 V HN 0.651 nan 8.190 nan 0.000 0.445 339 T N -1.848 112.752 114.554 0.076 0.000 2.951 339 T HA -0.165 4.185 4.350 0.000 0.000 0.268 339 T C 1.702 176.399 174.700 -0.005 0.000 1.073 339 T CA 1.380 63.513 62.100 0.054 0.000 1.134 339 T CB -0.223 68.709 68.868 0.106 0.000 0.884 339 T HN 0.440 nan 8.240 nan 0.000 0.479 340 E N 1.387 121.565 120.200 -0.036 0.000 2.077 340 E HA -0.146 4.204 4.350 0.000 0.000 0.193 340 E C 2.410 178.949 176.600 -0.100 0.000 0.989 340 E CA 1.230 57.600 56.400 -0.050 0.000 0.800 340 E CB -0.373 29.305 29.700 -0.037 0.000 0.746 340 E HN 0.407 nan 8.360 nan 0.000 0.452 341 Q N 0.018 119.681 119.800 -0.227 0.000 2.119 341 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 341 Q C 2.502 178.448 176.000 -0.089 0.000 0.972 341 Q CA 0.991 56.663 55.803 -0.219 0.000 0.847 341 Q CB -0.361 28.134 28.738 -0.404 0.000 0.903 341 Q HN 0.378 nan 8.270 nan 0.000 0.433 342 L N 0.650 121.838 121.223 -0.060 0.000 2.012 342 L HA -0.226 4.114 4.340 0.000 0.000 0.210 342 L C 2.478 179.378 176.870 0.049 0.000 1.073 342 L CA 1.415 56.252 54.840 -0.005 0.000 0.748 342 L CB -0.370 41.672 42.059 -0.028 0.000 0.891 342 L HN 0.182 nan 8.230 nan 0.000 0.431 343 K N -0.180 120.252 120.400 0.054 0.000 2.057 343 K HA -0.190 4.130 4.320 0.000 0.000 0.207 343 K C 2.018 178.706 176.600 0.146 0.000 1.049 343 K CA 1.495 57.864 56.287 0.136 0.000 0.931 343 K CB -0.116 32.442 32.500 0.096 0.000 0.714 343 K HN 0.387 nan 8.250 nan 0.000 0.440 344 E N -0.149 120.087 120.200 0.059 0.000 2.106 344 E HA -0.132 4.219 4.350 0.000 0.000 0.192 344 E C 2.156 178.770 176.600 0.023 0.000 0.984 344 E CA 0.948 57.367 56.400 0.031 0.000 0.806 344 E CB -0.138 29.560 29.700 -0.003 0.000 0.750 344 E HN 0.432 nan 8.360 nan 0.000 0.458 345 G N 1.224 110.043 108.800 0.032 0.000 2.459 345 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 345 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 345 G C 1.377 176.301 174.900 0.039 0.000 1.183 345 G CA 0.711 45.827 45.100 0.026 0.000 0.776 345 G HN 0.268 nan 8.290 nan 0.000 0.552 346 F N 1.466 121.386 119.950 -0.049 0.000 2.095 346 F HA -0.096 4.431 4.527 0.000 0.000 0.298 346 F C 2.890 178.663 175.800 -0.045 0.000 1.104 346 F CA 2.184 60.141 58.000 -0.072 0.000 1.232 346 F CB -0.349 38.621 39.000 -0.049 0.000 0.987 346 F HN 0.223 nan 8.300 nan 0.000 0.475 347 Q N -0.181 119.499 119.800 -0.201 0.000 2.119 347 Q HA -0.178 4.163 4.340 0.000 0.000 0.201 347 Q C 1.822 177.683 176.000 -0.231 0.000 0.972 347 Q CA 1.559 57.189 55.803 -0.288 0.000 0.847 347 Q CB -0.268 28.439 28.738 -0.052 0.000 0.903 347 Q HN 0.398 nan 8.270 nan 0.000 0.433 348 D N 0.479 120.796 120.400 -0.138 0.000 2.144 348 D HA -0.169 4.471 4.640 0.000 0.000 0.199 348 D C 1.739 177.960 176.300 -0.132 0.000 0.984 348 D CA 1.091 55.029 54.000 -0.104 0.000 0.834 348 D CB -0.046 40.717 40.800 -0.061 0.000 0.955 348 D HN 0.159 nan 8.370 nan 0.000 0.465 349 E N 0.883 120.983 120.200 -0.166 0.000 2.072 349 E HA -0.171 4.179 4.350 0.000 0.000 0.191 349 E C 1.959 178.431 176.600 -0.213 0.000 0.985 349 E CA 1.088 57.389 56.400 -0.165 0.000 0.801 349 E CB -0.193 29.413 29.700 -0.156 0.000 0.750 349 E HN 0.255 nan 8.360 nan 0.000 0.452 350 Q N 0.043 119.633 119.800 -0.350 0.000 2.096 350 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 350 Q C 1.926 177.812 176.000 -0.191 0.000 0.982 350 Q CA 1.832 57.431 55.803 -0.341 0.000 0.850 350 Q CB 0.020 28.425 28.738 -0.555 0.000 0.901 350 Q HN 0.183 nan 8.270 nan 0.000 0.422 351 K N -0.183 120.119 120.400 -0.163 0.000 2.025 351 K HA -0.161 4.159 4.320 0.000 0.000 0.207 351 K C 2.201 178.756 176.600 -0.076 0.000 1.049 351 K CA 1.235 57.463 56.287 -0.099 0.000 0.933 351 K CB -0.194 32.257 32.500 -0.082 0.000 0.714 351 K HN 0.095 nan 8.250 nan 0.000 0.438 352 R N 0.574 121.027 120.500 -0.079 0.000 2.120 352 R HA -0.101 4.239 4.340 0.000 0.000 0.234 352 R C 1.791 178.061 176.300 -0.051 0.000 1.123 352 R CA 1.435 57.501 56.100 -0.057 0.000 0.975 352 R CB -0.053 30.213 30.300 -0.056 0.000 0.866 352 R HN 0.194 nan 8.270 nan 0.000 0.446 353 A N 0.213 122.995 122.820 -0.064 0.000 2.238 353 A HA 0.216 4.536 4.320 0.000 0.000 0.210 353 A C 1.110 178.672 177.584 -0.037 0.000 1.179 353 A CA 0.342 52.350 52.037 -0.048 0.000 0.827 353 A CB -0.384 18.583 19.000 -0.056 0.000 0.856 353 A HN 0.425 nan 8.150 nan 0.000 0.488 354 R N -0.252 120.222 120.500 -0.042 0.000 2.811 354 R HA 0.472 4.812 4.340 0.000 0.000 0.265 354 R C 0.822 177.112 176.300 -0.016 0.000 1.026 354 R CA 0.684 56.767 56.100 -0.028 0.000 1.142 354 R CB -0.872 29.410 30.300 -0.031 0.000 1.027 354 R HN 1.114 nan 8.270 nan 0.000 0.465 355 R N 0.000 120.496 120.500 -0.007 0.000 2.786 355 R HA 0.000 4.340 4.340 0.000 0.000 0.208 355 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 355 R CB 0.000 30.301 30.300 0.002 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535