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 1ei7_1_B DATA FIRST_RESID 201 DATA SEQUENCE SYSITTPSQF VFLSSAWADP IELINLCTNA LGNQFQTQQA RTVVQRQFSE DATA SEQUENCE VWKPSPQVTV RFPDSDFKVY RYNAVLDPLV TALLGAFDTR NRIIEVENQA DATA SEQUENCE NPTTAETLDA TRRVDDATVA IRSAINNLIV ELIRGTGSYN RSSFESSSGL DATA SEQUENCE VWTSGPAT 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.045 174.600 -0.924 0.000 1.055 201 S CA 0.000 57.422 58.200 -1.297 0.000 1.107 201 S CB 0.000 62.924 63.200 -0.459 0.000 0.593 202 Y N 1.345 121.548 120.300 -0.162 0.000 2.334 202 Y HA 0.692 5.241 4.550 -0.001 0.000 0.328 202 Y C 0.891 176.777 175.900 -0.023 0.000 1.130 202 Y CA -0.399 57.741 58.100 0.066 0.000 1.163 202 Y CB 1.794 40.402 38.460 0.247 0.000 1.207 202 Y HN 0.794 nan 8.280 nan 0.000 0.471 203 S N 3.902 119.695 115.700 0.156 0.000 2.410 203 S HA 0.432 4.901 4.470 -0.001 0.000 0.304 203 S C -0.683 173.923 174.600 0.010 0.000 1.095 203 S CA -0.616 57.612 58.200 0.047 0.000 1.089 203 S CB -0.452 62.753 63.200 0.008 0.000 0.968 203 S HN 0.432 nan 8.310 nan 0.000 0.480 204 I N 5.622 126.182 120.570 -0.017 0.000 2.363 204 I HA 0.154 4.323 4.170 -0.001 0.000 0.292 204 I C 1.761 177.823 176.117 -0.093 0.000 1.075 204 I CA 0.379 61.608 61.300 -0.119 0.000 1.333 204 I CB 1.131 39.014 38.000 -0.196 0.000 1.415 204 I HN 0.825 nan 8.210 nan 0.000 0.502 205 T N 0.163 114.650 114.554 -0.111 0.000 3.037 205 T HA 0.160 4.509 4.350 -0.001 0.000 0.252 205 T C 0.628 175.285 174.700 -0.073 0.000 1.073 205 T CA 0.434 62.489 62.100 -0.074 0.000 1.091 205 T CB -0.113 68.714 68.868 -0.069 0.000 0.935 205 T HN 0.548 nan 8.240 nan 0.000 0.488 206 T N -0.294 114.190 114.554 -0.116 0.000 2.956 206 T HA 0.489 4.839 4.350 -0.001 0.000 0.312 206 T C -2.605 172.012 174.700 -0.139 0.000 1.151 206 T CA -1.577 60.474 62.100 -0.081 0.000 1.024 206 T CB 2.293 71.128 68.868 -0.054 0.000 1.140 206 T HN -0.255 nan 8.240 nan 0.000 0.473 207 P HA -0.144 nan 4.420 nan 0.000 0.221 207 P C 1.641 178.999 177.300 0.098 0.000 1.145 207 P CA 1.104 64.273 63.100 0.114 0.000 0.795 207 P CB -0.098 31.746 31.700 0.240 0.000 0.775 208 S N -0.162 115.563 115.700 0.041 0.000 2.469 208 S HA -0.173 4.296 4.470 -0.001 0.000 0.238 208 S C 1.964 176.633 174.600 0.115 0.000 0.998 208 S CA 0.757 59.000 58.200 0.072 0.000 0.957 208 S CB -1.140 62.097 63.200 0.063 0.000 0.764 208 S HN 0.274 nan 8.310 nan 0.000 0.514 209 Q N -0.262 119.528 119.800 -0.018 0.000 2.436 209 Q HA 0.089 4.428 4.340 -0.001 0.000 0.209 209 Q C 1.060 177.092 176.000 0.054 0.000 0.965 209 Q CA 0.794 56.604 55.803 0.012 0.000 0.910 209 Q CB -0.362 28.219 28.738 -0.262 0.000 0.980 209 Q HN 0.618 nan 8.270 nan 0.000 0.491 210 F N -0.510 119.545 119.950 0.176 0.000 2.293 210 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 210 F C 2.090 177.995 175.800 0.175 0.000 1.086 210 F CA 0.527 58.623 58.000 0.160 0.000 1.375 210 F CB -0.419 38.639 39.000 0.096 0.000 1.045 210 F HN -0.122 nan 8.300 nan 0.000 0.516 211 V N -0.972 119.105 119.914 0.271 0.000 2.490 211 V HA -0.281 3.838 4.120 -0.001 0.000 0.250 211 V C 2.081 178.325 176.094 0.250 0.000 1.061 211 V CA 1.480 63.847 62.300 0.112 0.000 1.064 211 V CB -0.901 30.827 31.823 -0.160 0.000 0.670 211 V HN 0.184 nan 8.190 nan 0.000 0.461 212 F N -0.366 119.773 119.950 0.315 0.000 2.365 212 F HA 0.031 4.557 4.527 -0.001 0.000 0.300 212 F C 1.736 177.909 175.800 0.623 0.000 1.090 212 F CA 1.096 59.350 58.000 0.425 0.000 1.408 212 F CB -0.179 38.957 39.000 0.226 0.000 1.060 212 F HN 0.086 nan 8.300 nan 0.000 0.534 213 L N -0.885 120.703 121.223 0.608 0.000 2.667 213 L HA 0.158 4.497 4.340 -0.001 0.000 0.232 213 L C 1.135 178.259 176.870 0.423 0.000 1.138 213 L CA -0.275 54.865 54.840 0.501 0.000 0.921 213 L CB -0.586 41.727 42.059 0.423 0.000 1.180 213 L HN 0.025 nan 8.230 nan 0.000 0.487 214 S N -1.861 114.085 115.700 0.409 0.000 2.666 214 S HA 0.256 4.726 4.470 -0.001 0.000 0.279 214 S C 0.610 175.406 174.600 0.326 0.000 1.149 214 S CA -0.612 57.770 58.200 0.303 0.000 1.020 214 S CB 1.039 64.376 63.200 0.227 0.000 1.127 214 S HN 0.035 nan 8.310 nan 0.000 0.537 215 S N 0.938 116.786 115.700 0.247 0.000 4.139 215 S HA 0.512 4.982 4.470 -0.001 0.000 0.215 215 S C 0.379 175.118 174.600 0.232 0.000 1.390 215 S CA -0.224 58.128 58.200 0.253 0.000 0.885 215 S CB -0.588 62.729 63.200 0.194 0.000 1.560 215 S HN 0.880 nan 8.310 nan 0.000 0.449 216 A N 1.657 124.587 122.820 0.184 0.000 2.610 216 A HA 0.439 4.758 4.320 -0.001 0.000 0.291 216 A C -0.602 176.892 177.584 -0.149 0.000 1.116 216 A CA -0.606 51.385 52.037 -0.077 0.000 0.963 216 A CB 0.258 19.147 19.000 -0.185 0.000 1.220 216 A HN 0.664 nan 8.150 nan 0.000 0.530 217 W N -0.247 121.321 121.300 0.446 0.000 2.600 217 W HA 0.677 5.336 4.660 -0.002 0.000 0.325 217 W C 0.088 176.786 176.519 0.299 0.000 1.034 217 W CA -0.525 57.068 57.345 0.414 0.000 1.226 217 W CB 1.688 31.272 29.460 0.208 0.000 1.379 217 W HN 0.295 nan 8.180 nan 0.000 0.466 218 A N 2.131 125.228 122.820 0.462 0.000 2.340 218 A HA 0.517 4.837 4.320 -0.001 0.000 0.331 218 A C -1.084 176.577 177.584 0.129 0.000 1.140 218 A CA -0.701 51.369 52.037 0.055 0.000 0.801 218 A CB 1.018 19.713 19.000 -0.508 0.000 1.234 218 A HN 0.650 nan 8.150 nan 0.000 0.469 219 D N 2.022 122.444 120.400 0.036 0.000 2.383 219 D HA 0.351 4.991 4.640 -0.001 0.000 0.252 219 D C -1.615 174.716 176.300 0.053 0.000 1.166 219 D CA -1.179 52.858 54.000 0.062 0.000 0.879 219 D CB 1.067 41.875 40.800 0.013 0.000 1.164 219 D HN 0.159 nan 8.370 nan 0.000 0.462 220 P HA -0.188 nan 4.420 nan 0.000 0.216 220 P C 1.262 178.588 177.300 0.042 0.000 1.157 220 P CA 1.183 64.342 63.100 0.097 0.000 0.880 220 P CB 0.133 31.902 31.700 0.115 0.000 0.791 221 I N -0.847 119.739 120.570 0.027 0.000 2.252 221 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 221 I C 2.532 178.640 176.117 -0.015 0.000 1.102 221 I CA 1.383 62.687 61.300 0.007 0.000 1.385 221 I CB -0.576 37.427 38.000 0.005 0.000 1.064 221 I HN 0.029 nan 8.210 nan 0.000 0.414 222 E N 1.334 121.514 120.200 -0.032 0.000 2.077 222 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 222 E C 2.402 178.940 176.600 -0.103 0.000 0.989 222 E CA 1.048 57.405 56.400 -0.072 0.000 0.800 222 E CB 0.064 29.711 29.700 -0.089 0.000 0.746 222 E HN 0.440 nan 8.360 nan 0.000 0.452 223 L N 0.484 121.648 121.223 -0.098 0.000 2.027 223 L HA -0.162 4.177 4.340 -0.001 0.000 0.206 223 L C 2.568 179.437 176.870 -0.002 0.000 1.074 223 L CA 0.930 55.710 54.840 -0.100 0.000 0.745 223 L CB -0.223 41.783 42.059 -0.089 0.000 0.898 223 L HN 0.291 nan 8.230 nan 0.000 0.433 224 I N 0.470 121.054 120.570 0.023 0.000 2.394 224 I HA -0.267 3.903 4.170 -0.001 0.000 0.251 224 I C 2.026 178.164 176.117 0.035 0.000 1.136 224 I CA 1.323 62.654 61.300 0.051 0.000 1.425 224 I CB -0.452 37.574 38.000 0.044 0.000 1.079 224 I HN 0.264 nan 8.210 nan 0.000 0.425 225 N N 0.261 118.959 118.700 -0.003 0.000 2.223 225 N HA -0.102 4.637 4.740 -0.001 0.000 0.185 225 N C 1.887 177.379 175.510 -0.030 0.000 1.016 225 N CA 1.191 54.232 53.050 -0.016 0.000 0.863 225 N CB -0.348 38.118 38.487 -0.035 0.000 0.983 225 N HN 0.377 nan 8.380 nan 0.000 0.429 226 L N -0.244 120.933 121.223 -0.078 0.000 2.093 226 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 226 L C 2.119 178.998 176.870 0.016 0.000 1.085 226 L CA 0.801 55.535 54.840 -0.176 0.000 0.755 226 L CB -0.312 41.462 42.059 -0.475 0.000 0.904 226 L HN 0.238 nan 8.230 nan 0.000 0.435 227 C N -0.917 118.486 119.300 0.171 0.000 2.446 227 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 227 C C 2.901 178.003 174.990 0.187 0.000 1.275 227 C CA 1.143 60.339 59.018 0.298 0.000 1.727 227 C CB -0.819 27.068 27.740 0.244 0.000 2.010 227 C HN 0.517 nan 8.230 nan 0.000 0.486 228 T N 1.474 116.092 114.554 0.107 0.000 2.652 228 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 228 T C 1.411 176.152 174.700 0.069 0.000 1.039 228 T CA 2.046 64.189 62.100 0.073 0.000 1.153 228 T CB -0.573 68.319 68.868 0.040 0.000 0.863 228 T HN 0.636 nan 8.240 nan 0.000 0.428 229 N N 1.002 119.733 118.700 0.053 0.000 2.270 229 N HA 0.123 4.862 4.740 -0.001 0.000 0.181 229 N C 2.161 177.716 175.510 0.074 0.000 1.016 229 N CA 0.734 53.804 53.050 0.034 0.000 0.870 229 N CB -0.222 38.263 38.487 -0.004 0.000 0.979 229 N HN 0.352 nan 8.380 nan 0.000 0.431 230 A N 1.376 124.298 122.820 0.170 0.000 1.892 230 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 230 A C 2.028 179.804 177.584 0.319 0.000 1.188 230 A CA 1.176 53.426 52.037 0.355 0.000 0.631 230 A CB -0.918 18.448 19.000 0.611 0.000 0.822 230 A HN 0.227 nan 8.150 nan 0.000 0.447 231 L N -0.646 120.728 121.223 0.252 0.000 2.349 231 L HA -0.124 4.216 4.340 -0.001 0.000 0.220 231 L C 2.195 179.080 176.870 0.024 0.000 1.130 231 L CA 0.697 55.648 54.840 0.184 0.000 0.791 231 L CB -0.470 41.674 42.059 0.142 0.000 0.918 231 L HN 0.515 nan 8.230 nan 0.000 0.444 232 G N -0.668 108.120 108.800 -0.019 0.000 3.383 232 G HA2 0.026 3.985 3.960 -0.001 0.000 0.251 232 G HA3 0.026 3.985 3.960 -0.001 0.000 0.251 232 G C 0.343 175.141 174.900 -0.169 0.000 1.203 232 G CA -0.307 44.749 45.100 -0.073 0.000 0.852 232 G HN 0.194 nan 8.290 nan 0.000 0.531 233 N N 0.121 118.602 118.700 -0.365 0.000 2.443 233 N HA 0.230 4.970 4.740 -0.001 0.000 0.293 233 N C -0.425 174.725 175.510 -0.599 0.000 1.159 233 N CA -0.474 52.248 53.050 -0.546 0.000 0.904 233 N CB 1.278 39.264 38.487 -0.835 0.000 1.214 233 N HN -0.049 nan 8.380 nan 0.000 0.513 234 Q N 1.777 121.353 119.800 -0.373 0.000 2.835 234 Q HA 0.167 4.507 4.340 -0.001 0.000 0.235 234 Q C 0.275 176.211 176.000 -0.107 0.000 1.313 234 Q CA -0.248 55.440 55.803 -0.192 0.000 1.053 234 Q CB -0.302 28.385 28.738 -0.085 0.000 1.443 234 Q HN 0.489 nan 8.270 nan 0.000 0.576 235 F N 1.158 121.153 119.950 0.075 0.000 2.408 235 F HA -0.189 4.337 4.527 -0.001 0.000 0.300 235 F C 2.370 178.213 175.800 0.072 0.000 1.090 235 F CA 0.951 59.010 58.000 0.098 0.000 1.427 235 F CB -0.179 38.888 39.000 0.111 0.000 1.070 235 F HN 0.442 nan 8.300 nan 0.000 0.549 236 Q N 1.348 121.261 119.800 0.188 0.000 2.488 236 Q HA -0.087 4.253 4.340 -0.001 0.000 0.211 236 Q C 0.389 176.451 176.000 0.104 0.000 0.967 236 Q CA 1.047 56.925 55.803 0.124 0.000 0.926 236 Q CB -1.137 27.647 28.738 0.077 0.000 0.992 236 Q HN 0.408 nan 8.270 nan 0.000 0.506 237 T N -2.257 112.363 114.554 0.109 0.000 2.837 237 T HA 0.267 4.617 4.350 -0.001 0.000 0.285 237 T C 0.716 175.484 174.700 0.114 0.000 0.984 237 T CA -0.493 61.657 62.100 0.085 0.000 1.049 237 T CB 1.924 70.823 68.868 0.053 0.000 0.947 237 T HN 0.028 nan 8.240 nan 0.000 0.472 238 Q N 1.391 121.243 119.800 0.087 0.000 2.096 238 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 238 Q C 2.326 178.379 176.000 0.089 0.000 0.982 238 Q CA 1.998 57.855 55.803 0.088 0.000 0.850 238 Q CB -0.427 28.347 28.738 0.060 0.000 0.901 238 Q HN 0.901 nan 8.270 nan 0.000 0.422 239 Q N -1.052 118.788 119.800 0.067 0.000 2.096 239 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 239 Q C 1.841 177.884 176.000 0.073 0.000 0.982 239 Q CA 1.638 57.472 55.803 0.052 0.000 0.850 239 Q CB -0.269 28.487 28.738 0.031 0.000 0.901 239 Q HN 0.496 nan 8.270 nan 0.000 0.422 240 A N 1.136 124.023 122.820 0.111 0.000 1.877 240 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 240 A C 2.068 179.836 177.584 0.307 0.000 1.186 240 A CA 1.543 53.687 52.037 0.179 0.000 0.620 240 A CB -0.548 18.545 19.000 0.155 0.000 0.822 240 A HN 0.369 nan 8.150 nan 0.000 0.443 241 R N -0.999 119.707 120.500 0.343 0.000 2.083 241 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 241 R C 2.321 178.635 176.300 0.023 0.000 1.137 241 R CA 1.929 58.218 56.100 0.315 0.000 0.951 241 R CB -0.896 29.587 30.300 0.305 0.000 0.851 241 R HN 0.553 nan 8.270 nan 0.000 0.434 242 T N 0.752 115.326 114.554 0.034 0.000 2.701 242 T HA -0.085 4.264 4.350 -0.001 0.000 0.263 242 T C 2.059 176.710 174.700 -0.082 0.000 1.040 242 T CA 1.375 63.459 62.100 -0.026 0.000 1.147 242 T CB -0.184 68.690 68.868 0.010 0.000 0.865 242 T HN -0.009 nan 8.240 nan 0.000 0.426 243 V N 1.334 121.220 119.914 -0.047 0.000 2.295 243 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 243 V C 2.681 178.706 176.094 -0.114 0.000 1.049 243 V CA 1.372 63.636 62.300 -0.059 0.000 1.024 243 V CB -0.733 31.076 31.823 -0.023 0.000 0.648 243 V HN 0.306 nan 8.190 nan 0.000 0.447 244 V N -0.286 119.551 119.914 -0.128 0.000 2.358 244 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 244 V C 2.428 178.268 176.094 -0.422 0.000 1.047 244 V CA 2.227 64.423 62.300 -0.173 0.000 1.035 244 V CB -0.706 31.200 31.823 0.138 0.000 0.658 244 V HN 0.617 nan 8.190 nan 0.000 0.452 245 Q N 0.194 119.462 119.800 -0.886 0.000 2.096 245 Q HA -0.311 4.029 4.340 -0.001 0.000 0.204 245 Q C 2.409 178.302 176.000 -0.177 0.000 0.982 245 Q CA 2.097 57.444 55.803 -0.759 0.000 0.850 245 Q CB -0.090 28.321 28.738 -0.545 0.000 0.901 245 Q HN 0.438 nan 8.270 nan 0.000 0.422 246 R N 0.441 120.850 120.500 -0.151 0.000 2.096 246 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 246 R C 2.099 178.361 176.300 -0.063 0.000 1.127 246 R CA 1.864 57.926 56.100 -0.063 0.000 0.968 246 R CB -0.195 30.069 30.300 -0.060 0.000 0.861 246 R HN 0.422 nan 8.270 nan 0.000 0.440 247 Q N -1.303 118.416 119.800 -0.135 0.000 2.050 247 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 247 Q C 1.514 177.371 176.000 -0.239 0.000 0.980 247 Q CA 1.617 57.284 55.803 -0.225 0.000 0.840 247 Q CB -0.142 28.385 28.738 -0.352 0.000 0.898 247 Q HN 0.319 nan 8.270 nan 0.000 0.424 248 F N -0.388 119.524 119.950 -0.063 0.000 2.771 248 F HA -0.067 4.460 4.527 0.000 0.000 0.299 248 F C 2.314 178.197 175.800 0.138 0.000 1.177 248 F CA 0.601 58.611 58.000 0.017 0.000 1.450 248 F CB 0.069 39.143 39.000 0.124 0.000 1.114 248 F HN -0.008 nan 8.300 nan 0.000 0.587 249 S N -0.572 115.264 115.700 0.227 0.000 2.506 249 S HA 0.000 4.470 4.470 -0.001 0.000 0.230 249 S C 1.802 176.533 174.600 0.217 0.000 1.066 249 S CA 0.317 58.676 58.200 0.265 0.000 0.940 249 S CB -0.019 63.269 63.200 0.147 0.000 0.818 249 S HN 0.347 nan 8.310 nan 0.000 0.518 250 E N 0.600 120.836 120.200 0.059 0.000 2.481 250 E HA 0.030 4.379 4.350 -0.001 0.000 0.195 250 E C 1.670 178.232 176.600 -0.063 0.000 1.047 250 E CA 0.228 56.638 56.400 0.018 0.000 0.867 250 E CB 0.129 29.818 29.700 -0.017 0.000 0.858 250 E HN 0.335 nan 8.360 nan 0.000 0.513 251 V N 0.346 120.126 119.914 -0.222 0.000 2.626 251 V HA -0.151 3.969 4.120 -0.001 0.000 0.252 251 V C -0.001 175.850 176.094 -0.405 0.000 1.067 251 V CA 0.846 62.906 62.300 -0.400 0.000 1.081 251 V CB -0.167 31.285 31.823 -0.619 0.000 0.686 251 V HN 0.246 nan 8.190 nan 0.000 0.468 252 W N 2.150 123.465 121.300 0.025 0.000 2.481 252 W HA 0.481 5.140 4.660 -0.001 0.000 0.320 252 W C 0.343 176.898 176.519 0.060 0.000 1.209 252 W CA -0.567 56.797 57.345 0.031 0.000 1.400 252 W CB 0.076 29.514 29.460 -0.036 0.000 1.361 252 W HN 0.020 nan 8.180 nan 0.000 0.456 253 K N 3.733 124.289 120.400 0.262 0.000 2.346 253 K HA 0.551 4.870 4.320 -0.001 0.000 0.238 253 K C -2.496 174.271 176.600 0.278 0.000 1.039 253 K CA -2.161 54.250 56.287 0.206 0.000 0.861 253 K CB 1.183 33.750 32.500 0.112 0.000 1.278 253 K HN -0.056 nan 8.250 nan 0.000 0.460 254 P HA 0.107 nan 4.420 nan 0.000 0.274 254 P C -0.434 176.944 177.300 0.129 0.000 1.237 254 P CA 0.013 63.249 63.100 0.227 0.000 0.793 254 P CB 1.381 33.169 31.700 0.146 0.000 0.977 255 S N 1.046 116.767 115.700 0.035 0.000 5.026 255 S HA 0.350 4.820 4.470 -0.001 0.000 0.144 255 S C -2.463 171.926 174.600 -0.352 0.000 1.017 255 S CA -0.221 57.803 58.200 -0.294 0.000 1.275 255 S CB -0.620 62.203 63.200 -0.628 0.000 2.035 255 S HN 0.334 nan 8.310 nan 0.000 0.769 256 P HA 0.455 nan 4.420 nan 0.000 0.276 256 P C -1.398 175.944 177.300 0.070 0.000 1.244 256 P CA -0.029 62.920 63.100 -0.252 0.000 0.801 256 P CB 1.072 32.475 31.700 -0.494 0.000 1.006 257 Q N -0.271 119.666 119.800 0.228 0.000 2.501 257 Q HA 0.246 4.585 4.340 -0.001 0.000 0.288 257 Q C 1.044 177.330 176.000 0.477 0.000 1.051 257 Q CA -0.983 54.997 55.803 0.296 0.000 0.788 257 Q CB 1.892 30.753 28.738 0.204 0.000 1.469 257 Q HN -0.028 nan 8.270 nan 0.000 0.416 258 V N 0.016 120.178 119.914 0.413 0.000 2.392 258 V HA -0.224 3.896 4.120 -0.001 0.000 0.249 258 V C 1.693 178.010 176.094 0.371 0.000 1.059 258 V CA 2.564 65.125 62.300 0.434 0.000 1.051 258 V CB -0.274 31.726 31.823 0.295 0.000 0.658 258 V HN 0.905 nan 8.190 nan 0.000 0.455 259 T N -0.973 113.759 114.554 0.296 0.000 3.092 259 T HA 0.236 4.585 4.350 -0.001 0.000 0.258 259 T C 0.025 174.937 174.700 0.355 0.000 1.031 259 T CA 0.123 62.367 62.100 0.241 0.000 0.925 259 T CB -0.051 68.899 68.868 0.137 0.000 1.036 259 T HN 0.140 nan 8.240 nan 0.000 0.544 260 V N 2.299 122.428 119.914 0.357 0.000 2.447 260 V HA 0.488 4.607 4.120 -0.001 0.000 0.292 260 V C 0.083 176.180 176.094 0.006 0.000 1.021 260 V CA -1.238 61.157 62.300 0.159 0.000 0.850 260 V CB 1.488 33.353 31.823 0.069 0.000 1.005 260 V HN 0.228 nan 8.190 nan 0.000 0.426 261 R N 2.677 122.863 120.500 -0.522 0.000 2.694 261 R HA 0.275 4.614 4.340 -0.001 0.000 0.268 261 R C -0.243 175.863 176.300 -0.322 0.000 1.061 261 R CA -0.407 55.197 56.100 -0.826 0.000 1.133 261 R CB 0.496 29.804 30.300 -1.654 0.000 1.020 261 R HN 0.581 nan 8.270 nan 0.000 0.475 262 F N 5.627 125.397 119.950 -0.301 0.000 2.607 262 F HA 0.102 4.629 4.527 0.000 0.000 0.374 262 F C -1.530 174.048 175.800 -0.369 0.000 1.104 262 F CA -1.467 56.261 58.000 -0.454 0.000 1.296 262 F CB 0.403 39.053 39.000 -0.583 0.000 1.085 262 F HN 0.482 nan 8.300 nan 0.000 0.584 263 P HA -0.139 nan 4.420 nan 0.000 0.261 263 P C 0.001 177.262 177.300 -0.065 0.000 1.165 263 P CA 0.535 63.463 63.100 -0.287 0.000 0.759 263 P CB 0.555 32.017 31.700 -0.397 0.000 0.772 264 D N 3.312 123.655 120.400 -0.095 0.000 2.126 264 D HA -0.213 4.426 4.640 -0.001 0.000 0.190 264 D C 1.352 177.630 176.300 -0.037 0.000 1.001 264 D CA 2.567 56.526 54.000 -0.067 0.000 0.841 264 D CB 0.171 40.926 40.800 -0.074 0.000 0.949 264 D HN 0.422 nan 8.370 nan 0.000 0.446 265 S N -1.776 113.910 115.700 -0.023 0.000 2.589 265 S HA 0.171 4.640 4.470 -0.001 0.000 0.235 265 S C 0.204 174.831 174.600 0.046 0.000 1.051 265 S CA -0.643 57.560 58.200 0.005 0.000 0.978 265 S CB 0.404 63.622 63.200 0.030 0.000 0.929 265 S HN 0.042 nan 8.310 nan 0.000 0.523 266 D N 1.618 122.042 120.400 0.040 0.000 2.378 266 D HA 0.438 5.078 4.640 -0.001 0.000 0.238 266 D C -0.921 175.478 176.300 0.165 0.000 1.180 266 D CA 0.404 54.469 54.000 0.109 0.000 0.895 266 D CB 0.268 41.069 40.800 0.002 0.000 1.192 266 D HN 0.156 nan 8.370 nan 0.000 0.438 267 F N 0.666 120.711 119.950 0.158 0.000 2.522 267 F HA 0.383 4.909 4.527 -0.001 0.000 0.324 267 F C 0.630 176.593 175.800 0.273 0.000 1.077 267 F CA -0.615 57.538 58.000 0.256 0.000 0.944 267 F CB 1.499 40.615 39.000 0.193 0.000 1.175 267 F HN -0.225 nan 8.300 nan 0.000 0.468 268 K N 2.088 122.860 120.400 0.620 0.000 2.422 268 K HA 0.576 4.896 4.320 -0.001 0.000 0.251 268 K C -1.387 175.737 176.600 0.874 0.000 0.933 268 K CA -0.798 55.858 56.287 0.614 0.000 0.798 268 K CB 2.495 35.276 32.500 0.468 0.000 1.238 268 K HN 0.300 nan 8.250 nan 0.000 0.428 269 V N 2.618 122.978 119.914 0.744 0.000 2.465 269 V HA 0.168 4.287 4.120 -0.001 0.000 0.279 269 V C -0.487 176.080 176.094 0.789 0.000 1.045 269 V CA -0.771 61.965 62.300 0.728 0.000 0.938 269 V CB 0.580 32.714 31.823 0.518 0.000 0.986 269 V HN 0.535 nan 8.190 nan 0.000 0.467 270 Y N 4.744 125.273 120.300 0.382 0.000 2.350 270 Y HA 0.411 4.960 4.550 -0.001 0.000 0.340 270 Y C 1.152 176.812 175.900 -0.399 0.000 1.006 270 Y CA -1.367 56.538 58.100 -0.325 0.000 1.166 270 Y CB 1.079 39.285 38.460 -0.424 0.000 1.168 270 Y HN 0.681 nan 8.280 nan 0.000 0.502 271 R N 3.475 123.378 120.500 -0.995 0.000 2.105 271 R HA -0.171 4.169 4.340 -0.001 0.000 0.239 271 R C 0.147 175.516 176.300 -1.551 0.000 1.135 271 R CA 1.918 56.973 56.100 -1.742 0.000 0.967 271 R CB -0.585 28.502 30.300 -2.021 0.000 0.861 271 R HN 0.698 nan 8.270 nan 0.000 0.442 272 Y N 0.554 119.959 120.300 -1.492 0.000 2.683 272 Y HA 0.285 4.834 4.550 -0.001 0.000 0.297 272 Y C 0.154 175.563 175.900 -0.818 0.000 1.147 272 Y CA -0.802 56.598 58.100 -1.167 0.000 1.274 272 Y CB -0.604 37.168 38.460 -1.146 0.000 1.143 272 Y HN 0.105 nan 8.280 nan 0.000 0.527 273 N N 1.162 119.602 118.700 -0.433 0.000 2.497 273 N HA 0.023 4.762 4.740 -0.001 0.000 0.268 273 N C 1.309 176.818 175.510 -0.002 0.000 1.171 273 N CA 0.670 53.756 53.050 0.060 0.000 0.948 273 N CB 1.402 40.042 38.487 0.256 0.000 1.069 273 N HN 0.364 nan 8.380 nan 0.000 0.460 274 A N 3.851 126.709 122.820 0.063 0.000 1.971 274 A HA -0.181 4.139 4.320 -0.001 0.000 0.222 274 A C 2.009 179.598 177.584 0.008 0.000 1.182 274 A CA 1.998 54.052 52.037 0.029 0.000 0.649 274 A CB -0.463 18.572 19.000 0.057 0.000 0.818 274 A HN 0.574 nan 8.150 nan 0.000 0.458 275 V N -1.197 118.733 119.914 0.027 0.000 2.379 275 V HA -0.101 4.018 4.120 -0.001 0.000 0.243 275 V C 2.380 178.469 176.094 -0.007 0.000 1.035 275 V CA 1.419 63.728 62.300 0.014 0.000 1.035 275 V CB -0.680 31.163 31.823 0.033 0.000 0.673 275 V HN 0.435 nan 8.190 nan 0.000 0.457 276 L N 0.422 121.642 121.223 -0.004 0.000 2.046 276 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 276 L C 2.227 179.026 176.870 -0.119 0.000 1.077 276 L CA 1.940 56.763 54.840 -0.029 0.000 0.747 276 L CB -1.045 41.018 42.059 0.006 0.000 0.896 276 L HN 0.372 nan 8.230 nan 0.000 0.432 277 D N -0.192 120.098 120.400 -0.184 0.000 2.177 277 D HA -0.200 4.440 4.640 -0.001 0.000 0.189 277 D C -0.656 175.545 176.300 -0.166 0.000 1.002 277 D CA 2.228 56.081 54.000 -0.246 0.000 0.845 277 D CB -1.046 39.642 40.800 -0.187 0.000 0.960 277 D HN 0.210 nan 8.370 nan 0.000 0.447 278 P HA -0.103 nan 4.420 nan 0.000 0.220 278 P C 1.972 179.222 177.300 -0.083 0.000 1.148 278 P CA 0.958 64.009 63.100 -0.081 0.000 0.803 278 P CB -0.086 31.579 31.700 -0.057 0.000 0.782 279 L N -0.812 120.364 121.223 -0.078 0.000 2.072 279 L HA -0.085 4.254 4.340 -0.001 0.000 0.205 279 L C 2.679 179.496 176.870 -0.088 0.000 1.079 279 L CA 1.116 55.912 54.840 -0.073 0.000 0.752 279 L CB -0.968 41.064 42.059 -0.045 0.000 0.906 279 L HN -0.174 nan 8.230 nan 0.000 0.436 280 V N -0.953 118.909 119.914 -0.086 0.000 2.548 280 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 280 V C 2.494 178.539 176.094 -0.081 0.000 1.055 280 V CA 1.974 64.237 62.300 -0.062 0.000 1.065 280 V CB -0.632 31.154 31.823 -0.063 0.000 0.681 280 V HN 0.437 nan 8.190 nan 0.000 0.462 281 T N 0.597 115.085 114.554 -0.110 0.000 2.737 281 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 281 T C 2.123 176.779 174.700 -0.074 0.000 1.038 281 T CA 1.620 63.667 62.100 -0.088 0.000 1.144 281 T CB -0.356 68.458 68.868 -0.090 0.000 0.866 281 T HN 0.556 nan 8.240 nan 0.000 0.434 282 A N 1.405 124.170 122.820 -0.091 0.000 1.902 282 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 282 A C 2.229 179.725 177.584 -0.148 0.000 1.181 282 A CA 1.320 53.294 52.037 -0.105 0.000 0.623 282 A CB -0.842 18.095 19.000 -0.106 0.000 0.818 282 A HN 0.401 nan 8.150 nan 0.000 0.443 283 L N -0.004 121.115 121.223 -0.173 0.000 1.989 283 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 283 L C 2.298 179.072 176.870 -0.160 0.000 1.071 283 L CA 1.915 56.593 54.840 -0.271 0.000 0.749 283 L CB -0.718 41.155 42.059 -0.309 0.000 0.890 283 L HN 0.408 nan 8.230 nan 0.000 0.431 284 L N -0.603 120.634 121.223 0.024 0.000 2.079 284 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 284 L C 2.464 179.412 176.870 0.129 0.000 1.081 284 L CA 1.243 56.197 54.840 0.191 0.000 0.752 284 L CB -1.302 40.831 42.059 0.124 0.000 0.896 284 L HN 0.512 nan 8.230 nan 0.000 0.433 285 G N -0.770 108.034 108.800 0.008 0.000 2.421 285 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.217 285 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.217 285 G C 1.771 176.639 174.900 -0.054 0.000 1.143 285 G CA 0.631 45.724 45.100 -0.013 0.000 0.784 285 G HN 0.445 nan 8.290 nan 0.000 0.541 286 A N 0.497 123.219 122.820 -0.163 0.000 1.972 286 A HA 0.134 4.454 4.320 -0.001 0.000 0.219 286 A C 2.050 179.477 177.584 -0.262 0.000 1.169 286 A CA 1.093 52.968 52.037 -0.271 0.000 0.635 286 A CB -0.481 18.251 19.000 -0.446 0.000 0.810 286 A HN 0.284 nan 8.150 nan 0.000 0.446 287 F N 0.274 120.154 119.950 -0.118 0.000 2.325 287 F HA -0.010 4.517 4.527 0.000 0.000 0.299 287 F C 0.897 176.671 175.800 -0.044 0.000 1.090 287 F CA 0.660 58.601 58.000 -0.098 0.000 1.392 287 F CB -0.198 38.758 39.000 -0.073 0.000 1.053 287 F HN 0.089 nan 8.300 nan 0.000 0.521 288 D N 1.400 121.886 120.400 0.142 0.000 2.489 288 D HA 0.091 4.731 4.640 -0.001 0.000 0.237 288 D C -0.241 176.086 176.300 0.046 0.000 1.212 288 D CA 0.425 54.475 54.000 0.084 0.000 1.058 288 D CB -0.312 40.524 40.800 0.059 0.000 1.098 288 D HN 0.171 nan 8.370 nan 0.000 0.509 289 T N -0.152 114.434 114.554 0.054 0.000 2.932 289 T HA 0.583 4.933 4.350 -0.001 0.000 0.318 289 T C -0.421 174.306 174.700 0.044 0.000 1.265 289 T CA -1.138 60.982 62.100 0.034 0.000 1.036 289 T CB 2.139 71.018 68.868 0.018 0.000 1.209 289 T HN 0.027 nan 8.240 nan 0.000 0.484 290 R N 1.185 121.705 120.500 0.033 0.000 2.562 290 R HA 0.468 4.808 4.340 -0.001 0.000 0.298 290 R C 1.340 177.658 176.300 0.030 0.000 0.961 290 R CA -1.075 55.045 56.100 0.034 0.000 0.881 290 R CB 0.694 31.011 30.300 0.027 0.000 1.159 290 R HN 0.808 nan 8.270 nan 0.000 0.450 291 N N 2.193 120.914 118.700 0.035 0.000 2.659 291 N HA -0.230 4.509 4.740 -0.001 0.000 0.194 291 N C 0.475 175.999 175.510 0.023 0.000 1.140 291 N CA 0.689 53.758 53.050 0.031 0.000 0.936 291 N CB 0.197 38.705 38.487 0.034 0.000 0.970 291 N HN 0.371 nan 8.380 nan 0.000 0.449 292 R N -0.232 120.280 120.500 0.020 0.000 5.141 292 R HA 0.158 4.497 4.340 -0.001 0.000 0.036 292 R C -1.325 174.983 176.300 0.014 0.000 0.803 292 R CA 0.650 56.759 56.100 0.015 0.000 2.061 292 R CB -0.084 30.225 30.300 0.014 0.000 1.004 292 R HN 0.116 nan 8.270 nan 0.000 0.456 293 I N -0.394 120.184 120.570 0.014 0.000 2.785 293 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 293 I C 0.254 176.379 176.117 0.013 0.000 1.692 293 I CA -0.536 60.772 61.300 0.013 0.000 0.765 293 I CB 0.581 38.587 38.000 0.010 0.000 1.872 293 I HN 0.533 nan 8.210 nan 0.000 0.554 294 I N -1.546 119.033 120.570 0.015 0.000 4.879 294 I HA -0.320 3.850 4.170 -0.001 0.000 0.039 294 I C 1.006 177.131 176.117 0.014 0.000 0.634 294 I CA 1.448 62.757 61.300 0.015 0.000 0.345 294 I CB -0.804 37.203 38.000 0.013 0.000 0.398 294 I HN 0.666 nan 8.210 nan 0.000 0.151 295 E N 2.668 122.875 120.200 0.012 0.000 2.404 295 E HA 0.310 4.659 4.350 -0.001 0.000 0.261 295 E C -0.904 175.703 176.600 0.012 0.000 1.074 295 E CA 0.237 56.643 56.400 0.011 0.000 0.917 295 E CB 1.026 30.732 29.700 0.009 0.000 0.965 295 E HN 0.233 nan 8.360 nan 0.000 0.433 296 V N 4.178 124.099 119.914 0.012 0.000 2.443 296 V HA 0.076 4.196 4.120 -0.001 0.000 0.272 296 V C -1.203 174.897 176.094 0.010 0.000 1.002 296 V CA -0.704 61.603 62.300 0.012 0.000 0.840 296 V CB 0.686 32.517 31.823 0.015 0.000 1.042 296 V HN 0.788 nan 8.190 nan 0.000 0.446 297 E N 2.417 122.622 120.200 0.009 0.000 4.395 297 E HA -0.217 4.132 4.350 -0.001 0.000 0.190 297 E C 0.856 177.460 176.600 0.007 0.000 1.926 297 E CA 0.483 56.887 56.400 0.007 0.000 1.001 297 E CB -0.801 28.903 29.700 0.007 0.000 1.026 297 E HN 0.705 nan 8.360 nan 0.000 0.337 298 N N 1.349 120.053 118.700 0.006 0.000 2.550 298 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 298 N C 0.199 175.712 175.510 0.005 0.000 1.110 298 N CA 0.885 53.938 53.050 0.006 0.000 0.912 298 N CB 0.280 38.770 38.487 0.005 0.000 0.968 298 N HN 0.524 nan 8.380 nan 0.000 0.448 299 Q N -2.339 117.464 119.800 0.005 0.000 3.059 299 Q HA 0.169 4.509 4.340 -0.001 0.000 0.299 299 Q C -1.550 174.453 176.000 0.004 0.000 0.900 299 Q CA -0.114 55.692 55.803 0.005 0.000 0.813 299 Q CB 0.418 29.158 28.738 0.004 0.000 1.696 299 Q HN -0.020 nan 8.270 nan 0.000 0.504 300 A N 1.665 124.488 122.820 0.004 0.000 2.164 300 A HA 0.436 4.756 4.320 -0.001 0.000 0.218 300 A C 0.809 178.395 177.584 0.003 0.000 2.050 300 A CA 2.074 54.114 52.037 0.004 0.000 0.910 300 A CB -0.312 18.691 19.000 0.004 0.000 1.391 300 A HN 1.128 nan 8.150 nan 0.000 0.614 301 N N -1.804 116.898 118.700 0.003 0.000 1.576 301 N HA -0.131 4.608 4.740 -0.001 0.000 0.209 301 N C -2.088 173.423 175.510 0.002 0.000 1.399 301 N CA 1.260 54.312 53.050 0.003 0.000 4.231 301 N CB -2.080 36.409 38.487 0.002 0.000 0.683 301 N HN 0.532 nan 8.380 nan 0.000 0.305 302 P HA 0.237 nan 4.420 nan 0.000 0.278 302 P C -0.273 177.028 177.300 0.002 0.000 1.258 302 P CA 0.041 63.142 63.100 0.002 0.000 0.811 302 P CB 1.146 32.847 31.700 0.002 0.000 1.063 303 T N -0.570 113.985 114.554 0.002 0.000 2.813 303 T HA 0.145 4.494 4.350 -0.001 0.000 0.297 303 T C 0.152 174.853 174.700 0.002 0.000 1.036 303 T CA 0.914 63.014 62.100 0.002 0.000 1.044 303 T CB -1.030 67.839 68.868 0.001 0.000 0.993 303 T HN 0.641 nan 8.240 nan 0.000 0.535 304 T N 0.664 115.219 114.554 0.002 0.000 4.039 304 T HA -0.037 4.313 4.350 -0.001 0.000 0.352 304 T C 0.227 174.928 174.700 0.002 0.000 0.756 304 T CA 0.825 62.926 62.100 0.002 0.000 1.923 304 T CB -2.219 66.649 68.868 0.001 0.000 1.848 304 T HN 1.172 nan 8.240 nan 0.000 0.835 305 A N 0.483 123.305 122.820 0.002 0.000 3.069 305 A HA 0.843 5.163 4.320 -0.001 0.000 0.173 305 A C 0.620 178.207 177.584 0.003 0.000 0.939 305 A CA 0.620 52.659 52.037 0.003 0.000 1.472 305 A CB -0.058 18.943 19.000 0.003 0.000 2.157 305 A HN 0.787 nan 8.150 nan 0.000 0.821 306 E N -0.314 119.888 120.200 0.004 0.000 2.360 306 E HA -0.197 4.153 4.350 -0.001 0.000 0.238 306 E C -0.262 176.341 176.600 0.005 0.000 1.186 306 E CA 0.802 57.205 56.400 0.004 0.000 0.719 306 E CB -1.939 27.763 29.700 0.004 0.000 1.236 306 E HN 1.110 nan 8.360 nan 0.000 0.386 307 T N -1.478 113.079 114.554 0.005 0.000 3.996 307 T HA -0.270 4.079 4.350 -0.001 0.000 0.348 307 T C 0.932 175.635 174.700 0.006 0.000 0.757 307 T CA 0.970 63.073 62.100 0.006 0.000 1.898 307 T CB -2.108 66.764 68.868 0.007 0.000 1.861 307 T HN 0.601 nan 8.240 nan 0.000 0.821 308 L N -0.986 120.240 121.223 0.005 0.000 2.289 308 L HA 0.046 4.385 4.340 -0.001 0.000 0.242 308 L C 1.944 178.817 176.870 0.004 0.000 1.254 308 L CA 0.268 55.111 54.840 0.004 0.000 0.809 308 L CB 0.191 42.252 42.059 0.003 0.000 1.079 308 L HN 0.085 nan 8.230 nan 0.000 0.636 309 D N -0.035 120.367 120.400 0.003 0.000 2.263 309 D HA -0.351 4.288 4.640 -0.001 0.000 0.193 309 D C 1.990 178.292 176.300 0.003 0.000 1.013 309 D CA 2.386 56.388 54.000 0.003 0.000 0.892 309 D CB 0.121 40.922 40.800 0.002 0.000 0.909 309 D HN 0.746 nan 8.370 nan 0.000 0.449 310 A N 0.014 122.836 122.820 0.003 0.000 1.954 310 A HA -0.325 3.995 4.320 -0.001 0.000 0.222 310 A C 2.309 179.896 177.584 0.005 0.000 1.199 310 A CA 3.251 55.289 52.037 0.003 0.000 0.657 310 A CB -1.545 17.457 19.000 0.003 0.000 0.823 310 A HN 0.448 nan 8.150 nan 0.000 0.463 311 T N -0.920 113.638 114.554 0.006 0.000 2.824 311 T HA -0.367 3.982 4.350 -0.001 0.000 0.259 311 T C 1.899 176.605 174.700 0.010 0.000 1.024 311 T CA 2.158 64.263 62.100 0.009 0.000 1.164 311 T CB -0.532 68.342 68.868 0.010 0.000 0.836 311 T HN 0.571 nan 8.240 nan 0.000 0.485 312 R N 0.694 121.199 120.500 0.008 0.000 2.257 312 R HA -0.158 4.181 4.340 -0.001 0.000 0.265 312 R C 2.175 178.479 176.300 0.006 0.000 1.191 312 R CA 1.711 57.815 56.100 0.006 0.000 1.010 312 R CB -1.132 29.169 30.300 0.002 0.000 0.883 312 R HN 0.450 nan 8.270 nan 0.000 0.473 313 R N 1.070 121.574 120.500 0.007 0.000 2.198 313 R HA -0.154 4.185 4.340 -0.001 0.000 0.258 313 R C 1.829 178.136 176.300 0.013 0.000 1.173 313 R CA 2.139 58.243 56.100 0.008 0.000 0.991 313 R CB -0.286 30.020 30.300 0.010 0.000 0.879 313 R HN 0.371 nan 8.270 nan 0.000 0.460 314 V N -5.184 114.742 119.914 0.019 0.000 3.484 314 V HA 0.264 4.383 4.120 -0.001 0.000 0.252 314 V C 1.189 177.301 176.094 0.031 0.000 1.282 314 V CA 0.638 62.956 62.300 0.030 0.000 1.104 314 V CB 0.055 31.901 31.823 0.039 0.000 0.868 314 V HN -0.027 nan 8.190 nan 0.000 0.457 315 D N 2.009 122.423 120.400 0.023 0.000 2.078 315 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 315 D C 1.711 178.020 176.300 0.015 0.000 0.990 315 D CA 2.100 56.113 54.000 0.022 0.000 0.827 315 D CB -0.308 40.501 40.800 0.015 0.000 0.975 315 D HN 0.426 nan 8.370 nan 0.000 0.451 316 D N -0.052 120.351 120.400 0.004 0.000 2.219 316 D HA -0.029 4.610 4.640 -0.001 0.000 0.205 316 D C 1.941 178.230 176.300 -0.018 0.000 0.970 316 D CA 0.968 54.964 54.000 -0.007 0.000 0.851 316 D CB -0.388 40.406 40.800 -0.011 0.000 0.943 316 D HN 0.177 nan 8.370 nan 0.000 0.488 317 A N 0.286 123.099 122.820 -0.012 0.000 1.908 317 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 317 A C 2.323 179.882 177.584 -0.042 0.000 1.181 317 A CA 2.035 54.056 52.037 -0.027 0.000 0.627 317 A CB -0.944 18.054 19.000 -0.003 0.000 0.818 317 A HN 0.219 nan 8.150 nan 0.000 0.445 318 T N -0.324 114.235 114.554 0.009 0.000 2.833 318 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 318 T C 1.844 176.546 174.700 0.003 0.000 1.054 318 T CA 1.419 63.547 62.100 0.046 0.000 1.135 318 T CB -0.354 68.583 68.868 0.115 0.000 0.869 318 T HN 0.180 nan 8.240 nan 0.000 0.466 319 V N 1.761 121.668 119.914 -0.012 0.000 2.307 319 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 319 V C 2.924 178.975 176.094 -0.072 0.000 1.045 319 V CA 1.658 63.943 62.300 -0.025 0.000 1.024 319 V CB -1.270 30.541 31.823 -0.020 0.000 0.651 319 V HN 0.517 nan 8.190 nan 0.000 0.449 320 A N 0.049 122.810 122.820 -0.098 0.000 1.908 320 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 320 A C 2.196 179.639 177.584 -0.235 0.000 1.181 320 A CA 2.111 54.063 52.037 -0.143 0.000 0.627 320 A CB -0.575 18.343 19.000 -0.136 0.000 0.818 320 A HN 0.512 nan 8.150 nan 0.000 0.445 321 I N -1.058 119.320 120.570 -0.320 0.000 2.142 321 I HA -0.275 3.894 4.170 -0.001 0.000 0.240 321 I C 2.795 178.664 176.117 -0.413 0.000 1.078 321 I CA 1.584 62.539 61.300 -0.575 0.000 1.343 321 I CB -0.398 37.111 38.000 -0.818 0.000 1.046 321 I HN 0.282 nan 8.210 nan 0.000 0.405 322 R N 0.715 121.098 120.500 -0.196 0.000 2.096 322 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 322 R C 2.559 178.817 176.300 -0.069 0.000 1.127 322 R CA 1.824 57.894 56.100 -0.050 0.000 0.968 322 R CB -0.399 29.937 30.300 0.061 0.000 0.861 322 R HN 0.497 nan 8.270 nan 0.000 0.440 323 S N 0.552 116.196 115.700 -0.094 0.000 2.387 323 S HA -0.030 4.440 4.470 -0.001 0.000 0.226 323 S C 2.254 176.788 174.600 -0.109 0.000 1.026 323 S CA 0.755 58.907 58.200 -0.079 0.000 0.972 323 S CB -0.129 63.027 63.200 -0.073 0.000 0.814 323 S HN 0.342 nan 8.310 nan 0.000 0.477 324 A N 2.192 124.908 122.820 -0.174 0.000 1.902 324 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 324 A C 2.228 179.692 177.584 -0.200 0.000 1.181 324 A CA 1.453 53.366 52.037 -0.207 0.000 0.623 324 A CB -0.852 17.965 19.000 -0.305 0.000 0.818 324 A HN 0.574 nan 8.150 nan 0.000 0.443 325 I N -0.146 120.299 120.570 -0.209 0.000 2.179 325 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 325 I C 2.205 178.293 176.117 -0.049 0.000 1.088 325 I CA 1.746 62.961 61.300 -0.141 0.000 1.357 325 I CB -0.669 37.306 38.000 -0.040 0.000 1.051 325 I HN 0.442 nan 8.210 nan 0.000 0.409 326 N N 0.984 119.664 118.700 -0.033 0.000 2.120 326 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 326 N C 1.530 177.032 175.510 -0.014 0.000 1.024 326 N CA 1.209 54.255 53.050 -0.007 0.000 0.852 326 N CB -0.151 38.333 38.487 -0.005 0.000 1.003 326 N HN 0.312 nan 8.380 nan 0.000 0.424 327 N N 0.994 119.672 118.700 -0.037 0.000 2.166 327 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 327 N C 1.617 177.115 175.510 -0.020 0.000 1.019 327 N CA 0.515 53.545 53.050 -0.033 0.000 0.856 327 N CB -0.302 38.155 38.487 -0.051 0.000 0.993 327 N HN 0.272 nan 8.380 nan 0.000 0.426 328 L N 0.596 121.803 121.223 -0.028 0.000 2.044 328 L HA -0.006 4.333 4.340 -0.001 0.000 0.205 328 L C 1.906 178.797 176.870 0.036 0.000 1.075 328 L CA 0.873 55.714 54.840 0.002 0.000 0.747 328 L CB -0.239 41.810 42.059 -0.016 0.000 0.903 328 L HN 0.094 nan 8.230 nan 0.000 0.435 329 I N -0.781 119.811 120.570 0.037 0.000 2.194 329 I HA -0.343 3.827 4.170 -0.001 0.000 0.246 329 I C 2.474 178.614 176.117 0.039 0.000 1.093 329 I CA 1.268 62.599 61.300 0.051 0.000 1.355 329 I CB -0.364 37.667 38.000 0.051 0.000 1.046 329 I HN 0.089 nan 8.210 nan 0.000 0.413 330 V N 0.597 120.526 119.914 0.025 0.000 2.324 330 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 330 V C 2.462 178.571 176.094 0.025 0.000 1.060 330 V CA 1.879 64.191 62.300 0.020 0.000 1.042 330 V CB -0.606 31.223 31.823 0.010 0.000 0.650 330 V HN 0.437 nan 8.190 nan 0.000 0.450 331 E N -0.292 119.927 120.200 0.032 0.000 2.112 331 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 331 E C 2.224 178.857 176.600 0.055 0.000 0.979 331 E CA 0.676 57.100 56.400 0.040 0.000 0.814 331 E CB -0.184 29.542 29.700 0.043 0.000 0.762 331 E HN 0.517 nan 8.360 nan 0.000 0.460 332 L N 0.577 121.840 121.223 0.067 0.000 2.131 332 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 332 L C 2.460 179.361 176.870 0.052 0.000 1.092 332 L CA 0.820 55.707 54.840 0.078 0.000 0.759 332 L CB -0.376 41.739 42.059 0.093 0.000 0.903 332 L HN 0.083 nan 8.230 nan 0.000 0.435 333 I N -0.423 120.171 120.570 0.039 0.000 2.394 333 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 333 I C 2.419 178.545 176.117 0.014 0.000 1.136 333 I CA 1.076 62.390 61.300 0.023 0.000 1.425 333 I CB -0.212 37.800 38.000 0.021 0.000 1.079 333 I HN 0.232 nan 8.210 nan 0.000 0.425 334 R N 0.775 121.286 120.500 0.019 0.000 2.275 334 R HA 0.094 4.433 4.340 -0.001 0.000 0.199 334 R C 1.362 177.668 176.300 0.010 0.000 0.989 334 R CA 0.744 56.852 56.100 0.012 0.000 1.016 334 R CB -0.005 30.305 30.300 0.016 0.000 0.918 334 R HN 0.475 nan 8.270 nan 0.000 0.473 335 G N 1.497 110.309 108.800 0.020 0.000 2.147 335 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 335 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 335 G C 0.107 175.037 174.900 0.050 0.000 1.005 335 G CA 0.312 45.424 45.100 0.020 0.000 0.713 335 G HN 0.276 nan 8.290 nan 0.000 0.515 336 T N 0.187 114.777 114.554 0.061 0.000 2.888 336 T HA 0.479 4.829 4.350 -0.001 0.000 0.301 336 T C 1.666 176.443 174.700 0.128 0.000 1.001 336 T CA 1.408 63.550 62.100 0.070 0.000 1.147 336 T CB 1.177 70.082 68.868 0.062 0.000 0.931 336 T HN 1.920 nan 8.240 nan 0.000 0.541 337 G N 2.940 111.815 108.800 0.125 0.000 2.176 337 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 337 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 337 G C 0.336 175.505 174.900 0.447 0.000 0.979 337 G CA -0.047 45.229 45.100 0.294 0.000 0.641 337 G HN 0.751 nan 8.290 nan 0.000 0.530 338 S N 0.337 116.209 115.700 0.288 0.000 2.475 338 S HA 0.712 5.181 4.470 -0.001 0.000 0.281 338 S C -0.620 174.244 174.600 0.439 0.000 1.198 338 S CA -0.237 58.253 58.200 0.482 0.000 1.063 338 S CB 0.715 64.128 63.200 0.356 0.000 0.972 338 S HN 0.333 nan 8.310 nan 0.000 0.486 339 Y N 2.307 122.938 120.300 0.551 0.000 2.536 339 Y HA 0.498 5.047 4.550 -0.001 0.000 0.347 339 Y C 0.463 176.310 175.900 -0.089 0.000 1.000 339 Y CA -1.331 56.925 58.100 0.260 0.000 1.051 339 Y CB 1.311 39.918 38.460 0.245 0.000 1.259 339 Y HN 0.666 nan 8.280 nan 0.000 0.468 340 N N 0.146 118.611 118.700 -0.392 0.000 2.815 340 N HA 0.376 5.116 4.740 -0.001 0.000 0.315 340 N C 0.777 175.839 175.510 -0.748 0.000 1.320 340 N CA -1.024 51.603 53.050 -0.705 0.000 0.846 340 N CB 0.658 38.415 38.487 -1.216 0.000 1.344 340 N HN 0.631 nan 8.380 nan 0.000 0.593 341 R N -0.326 119.888 120.500 -0.476 0.000 2.096 341 R HA -0.171 4.169 4.340 -0.001 0.000 0.240 341 R C 1.781 177.928 176.300 -0.254 0.000 1.139 341 R CA 2.115 57.997 56.100 -0.364 0.000 0.952 341 R CB -0.554 29.699 30.300 -0.078 0.000 0.854 341 R HN 0.653 nan 8.270 nan 0.000 0.436 342 S N -0.180 115.403 115.700 -0.196 0.000 2.348 342 S HA -0.153 4.317 4.470 -0.001 0.000 0.221 342 S C 1.959 176.492 174.600 -0.111 0.000 1.033 342 S CA 1.935 60.064 58.200 -0.119 0.000 1.010 342 S CB -0.307 62.841 63.200 -0.086 0.000 0.891 342 S HN 0.667 nan 8.310 nan 0.000 0.442 343 S N 0.391 116.028 115.700 -0.105 0.000 2.428 343 S HA -0.043 4.426 4.470 -0.001 0.000 0.230 343 S C 1.643 176.279 174.600 0.061 0.000 1.014 343 S CA 0.949 59.149 58.200 -0.000 0.000 0.957 343 S CB -0.825 62.398 63.200 0.039 0.000 0.784 343 S HN 0.625 nan 8.310 nan 0.000 0.499 344 F N 2.889 122.673 119.950 -0.277 0.000 2.060 344 F HA 0.027 4.554 4.527 -0.000 0.000 0.295 344 F C 2.292 177.857 175.800 -0.392 0.000 1.120 344 F CA 1.758 59.491 58.000 -0.444 0.000 1.205 344 F CB -0.629 37.701 39.000 -1.117 0.000 0.986 344 F HN 0.141 nan 8.300 nan 0.000 0.470 345 E N -0.279 119.652 120.200 -0.449 0.000 2.118 345 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 345 E C 2.376 178.744 176.600 -0.386 0.000 0.992 345 E CA 1.428 57.569 56.400 -0.431 0.000 0.804 345 E CB -0.439 29.243 29.700 -0.030 0.000 0.741 345 E HN 0.449 nan 8.360 nan 0.000 0.458 346 S N 0.369 115.919 115.700 -0.251 0.000 2.348 346 S HA -0.154 4.315 4.470 -0.001 0.000 0.221 346 S C 2.177 176.646 174.600 -0.217 0.000 1.033 346 S CA 1.688 59.784 58.200 -0.173 0.000 1.010 346 S CB -0.131 63.015 63.200 -0.089 0.000 0.891 346 S HN 0.122 nan 8.310 nan 0.000 0.442 347 S N 1.254 116.822 115.700 -0.221 0.000 2.383 347 S HA -0.059 4.411 4.470 -0.001 0.000 0.227 347 S C 2.210 176.517 174.600 -0.489 0.000 1.026 347 S CA 1.372 59.466 58.200 -0.176 0.000 0.981 347 S CB -0.399 62.875 63.200 0.124 0.000 0.818 347 S HN 0.843 nan 8.310 nan 0.000 0.472 348 S N 0.375 115.456 115.700 -1.031 0.000 2.446 348 S HA 0.315 4.784 4.470 -0.001 0.000 0.225 348 S C 1.639 175.783 174.600 -0.760 0.000 1.016 348 S CA 0.686 57.987 58.200 -1.498 0.000 0.943 348 S CB -0.354 61.537 63.200 -2.181 0.000 0.786 348 S HN 0.789 nan 8.310 nan 0.000 0.508 349 G N 0.966 109.436 108.800 -0.550 0.000 2.136 349 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.242 349 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.242 349 G C -0.168 174.558 174.900 -0.291 0.000 0.989 349 G CA 0.179 45.086 45.100 -0.322 0.000 0.682 349 G HN 0.530 nan 8.290 nan 0.000 0.522 350 L N 0.920 121.896 121.223 -0.411 0.000 2.281 350 L HA 0.545 4.885 4.340 -0.001 0.000 0.285 350 L C 0.494 177.391 176.870 0.045 0.000 1.074 350 L CA -0.906 53.774 54.840 -0.266 0.000 0.817 350 L CB 1.568 43.248 42.059 -0.632 0.000 1.168 350 L HN -0.032 nan 8.230 nan 0.000 0.434 351 V N 2.821 122.842 119.914 0.179 0.000 2.472 351 V HA 0.287 4.406 4.120 -0.001 0.000 0.290 351 V C -0.382 175.921 176.094 0.348 0.000 1.037 351 V CA -0.684 61.753 62.300 0.228 0.000 0.908 351 V CB 1.891 33.766 31.823 0.087 0.000 0.985 351 V HN 0.691 nan 8.190 nan 0.000 0.454 352 W N 4.415 125.762 121.300 0.078 0.000 2.390 352 W HA 0.558 5.217 4.660 -0.002 0.000 0.312 352 W C -0.583 175.889 176.519 -0.078 0.000 1.123 352 W CA -0.205 57.066 57.345 -0.123 0.000 1.202 352 W CB 1.826 31.130 29.460 -0.260 0.000 1.251 352 W HN 0.638 nan 8.180 nan 0.000 0.511 353 T N 2.042 116.213 114.554 -0.638 0.000 2.888 353 T HA 0.220 4.569 4.350 -0.001 0.000 0.288 353 T C 0.304 174.668 174.700 -0.560 0.000 1.063 353 T CA -0.342 61.510 62.100 -0.414 0.000 1.010 353 T CB 1.435 70.142 68.868 -0.268 0.000 1.214 353 T HN 0.429 nan 8.240 nan 0.000 0.533 354 S N -0.662 114.879 115.700 -0.264 0.000 3.476 354 S HA -0.079 4.390 4.470 -0.001 0.000 0.309 354 S C 0.519 175.082 174.600 -0.061 0.000 1.222 354 S CA 1.680 59.774 58.200 -0.176 0.000 0.922 354 S CB -1.447 61.615 63.200 -0.230 0.000 1.023 354 S HN 2.069 nan 8.310 nan 0.000 0.591 355 G N -0.282 108.533 108.800 0.024 0.000 3.669 355 G HA2 0.281 4.241 3.960 -0.001 0.000 0.230 355 G HA3 0.281 4.241 3.960 -0.001 0.000 0.230 355 G C -1.399 173.716 174.900 0.358 0.000 2.671 355 G CA 0.266 45.490 45.100 0.206 0.000 0.975 355 G HN 0.404 nan 8.290 nan 0.000 0.448 356 P HA -0.052 nan 4.420 nan 0.000 0.214 356 P C 1.926 179.334 177.300 0.179 0.000 1.169 356 P CA 3.045 66.287 63.100 0.238 0.000 0.908 356 P CB 0.185 31.947 31.700 0.103 0.000 0.791 357 A N -3.425 119.455 122.820 0.101 0.000 2.869 357 A HA -0.293 4.027 4.320 -0.001 0.000 0.272 357 A C 0.735 178.337 177.584 0.030 0.000 1.332 357 A CA 1.498 53.564 52.037 0.048 0.000 0.939 357 A CB -2.628 16.386 19.000 0.024 0.000 1.018 357 A HN 0.350 nan 8.150 nan 0.000 0.696 358 T N 0.000 114.582 114.554 0.047 0.000 3.816 358 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 358 T CA 0.000 62.119 62.100 0.032 0.000 1.349 358 T CB 0.000 68.878 68.868 0.017 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658