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 2z6c_1_B DATA FIRST_RESID 184 DATA SEQUENCE VSEDLKDALS TFQQTFVVSD ATKPDYPIMY ASAGFFNMTG YTSKEVVGRN DATA SEQUENCE CRFLQGSGTD ADELAKIRET LAAGNNYCGR ILNYKKDGTS FWNLLTIAPI DATA SEQUENCE KDESGKVLKF IGMQVEVSKH T 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 184 V HA 0.000 nan 4.120 nan 0.000 0.244 184 V C 0.000 176.071 176.094 -0.038 0.000 1.182 184 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 184 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 185 S N -0.445 115.231 115.700 -0.040 0.000 2.393 185 S HA -0.310 4.159 4.470 -0.001 0.000 0.234 185 S C 1.622 176.187 174.600 -0.058 0.000 1.064 185 S CA 3.101 61.273 58.200 -0.046 0.000 1.088 185 S CB -0.167 63.011 63.200 -0.037 0.000 0.939 185 S HN 0.651 nan 8.310 nan 0.000 0.448 186 E N 0.556 120.725 120.200 -0.051 0.000 2.086 186 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 186 E C 1.749 178.317 176.600 -0.053 0.000 0.975 186 E CA 1.060 57.425 56.400 -0.059 0.000 0.813 186 E CB -0.312 29.359 29.700 -0.048 0.000 0.768 186 E HN 0.397 nan 8.360 nan 0.000 0.457 187 D N -0.063 120.312 120.400 -0.042 0.000 2.158 187 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 187 D C 1.865 178.137 176.300 -0.048 0.000 0.995 187 D CA 0.747 54.726 54.000 -0.036 0.000 0.846 187 D CB -0.182 40.603 40.800 -0.026 0.000 0.941 187 D HN 0.162 nan 8.370 nan 0.000 0.456 188 L N 1.057 122.240 121.223 -0.067 0.000 2.072 188 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 188 L C 2.045 178.807 176.870 -0.180 0.000 1.079 188 L CA 1.733 56.511 54.840 -0.103 0.000 0.752 188 L CB -0.457 41.541 42.059 -0.102 0.000 0.906 188 L HN -0.149 nan 8.230 nan 0.000 0.436 189 K N -0.655 119.646 120.400 -0.165 0.000 2.063 189 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 189 K C 1.704 178.294 176.600 -0.017 0.000 1.048 189 K CA 1.939 58.141 56.287 -0.143 0.000 0.928 189 K CB -0.214 32.245 32.500 -0.068 0.000 0.713 189 K HN 0.406 nan 8.250 nan 0.000 0.442 190 D N 0.299 120.685 120.400 -0.024 0.000 2.117 190 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 190 D C 1.820 178.108 176.300 -0.021 0.000 0.982 190 D CA 1.328 55.326 54.000 -0.003 0.000 0.828 190 D CB -0.216 40.571 40.800 -0.021 0.000 0.967 190 D HN 0.363 nan 8.370 nan 0.000 0.464 191 A N 0.848 123.650 122.820 -0.030 0.000 1.877 191 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 191 A C 2.426 180.055 177.584 0.074 0.000 1.186 191 A CA 0.964 53.008 52.037 0.011 0.000 0.620 191 A CB -0.809 18.228 19.000 0.061 0.000 0.822 191 A HN 0.191 nan 8.150 nan 0.000 0.443 192 L N -0.520 120.707 121.223 0.007 0.000 2.046 192 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 192 L C 2.852 179.891 176.870 0.281 0.000 1.077 192 L CA 1.440 56.319 54.840 0.064 0.000 0.747 192 L CB -0.488 41.302 42.059 -0.448 0.000 0.896 192 L HN 0.314 nan 8.230 nan 0.000 0.432 193 S N -0.763 115.121 115.700 0.306 0.000 2.383 193 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 193 S C 1.987 176.635 174.600 0.081 0.000 1.030 193 S CA 1.814 60.187 58.200 0.288 0.000 1.002 193 S CB -0.368 62.990 63.200 0.263 0.000 0.829 193 S HN 0.451 nan 8.310 nan 0.000 0.467 194 T N 1.330 115.825 114.554 -0.098 0.000 2.803 194 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 194 T C 0.699 175.096 174.700 -0.505 0.000 1.052 194 T CA 1.094 62.968 62.100 -0.378 0.000 1.136 194 T CB -0.333 68.115 68.868 -0.700 0.000 0.864 194 T HN 0.398 nan 8.240 nan 0.000 0.467 195 F N 1.273 121.279 119.950 0.092 0.000 2.668 195 F HA 0.338 4.864 4.527 -0.001 0.000 0.297 195 F C 0.646 176.513 175.800 0.112 0.000 1.124 195 F CA -0.808 57.243 58.000 0.086 0.000 1.353 195 F CB -0.381 38.660 39.000 0.069 0.000 0.992 195 F HN -0.111 nan 8.300 nan 0.000 0.524 196 Q N 0.171 120.103 119.800 0.220 0.000 2.453 196 Q HA -0.214 4.126 4.340 -0.001 0.000 0.294 196 Q C -0.215 175.930 176.000 0.241 0.000 1.295 196 Q CA 0.591 56.514 55.803 0.199 0.000 0.853 196 Q CB -1.619 27.209 28.738 0.150 0.000 1.193 196 Q HN 0.464 nan 8.270 nan 0.000 0.461 197 Q N -0.178 119.822 119.800 0.333 0.000 2.260 197 Q HA 0.387 4.726 4.340 -0.001 0.000 0.238 197 Q C 0.175 176.418 176.000 0.404 0.000 0.948 197 Q CA 0.063 56.087 55.803 0.367 0.000 0.895 197 Q CB 0.831 29.808 28.738 0.399 0.000 1.218 197 Q HN 0.103 nan 8.270 nan 0.000 0.470 198 T N 3.302 118.065 114.554 0.347 0.000 2.744 198 T HA 0.623 4.973 4.350 -0.001 0.000 0.291 198 T C -0.389 174.585 174.700 0.457 0.000 0.957 198 T CA -0.335 61.946 62.100 0.301 0.000 1.002 198 T CB -0.186 68.817 68.868 0.224 0.000 0.919 198 T HN 0.434 nan 8.240 nan 0.000 0.468 199 F N 0.959 121.080 119.950 0.285 0.000 2.713 199 F HA 0.782 5.309 4.527 -0.001 0.000 0.311 199 F C -1.187 174.740 175.800 0.213 0.000 1.141 199 F CA -1.605 56.547 58.000 0.252 0.000 0.939 199 F CB 0.901 40.030 39.000 0.216 0.000 1.325 199 F HN 0.443 nan 8.300 nan 0.000 0.453 200 V N -0.555 119.550 119.914 0.319 0.000 3.040 200 V HA 0.937 5.056 4.120 -0.001 0.000 0.312 200 V C -1.605 174.687 176.094 0.330 0.000 1.115 200 V CA -1.156 61.228 62.300 0.140 0.000 0.998 200 V CB 1.522 33.312 31.823 -0.056 0.000 1.042 200 V HN 0.928 nan 8.190 nan 0.000 0.433 201 V N 1.979 122.074 119.914 0.300 0.000 2.487 201 V HA 0.648 4.768 4.120 -0.001 0.000 0.298 201 V C 0.091 176.314 176.094 0.215 0.000 1.028 201 V CA -0.074 62.398 62.300 0.287 0.000 0.860 201 V CB 1.626 33.625 31.823 0.294 0.000 0.991 201 V HN 1.058 nan 8.190 nan 0.000 0.427 202 S N 2.491 118.331 115.700 0.233 0.000 2.501 202 S HA 0.376 4.846 4.470 -0.001 0.000 0.301 202 S C -0.541 174.215 174.600 0.260 0.000 1.096 202 S CA -0.571 57.774 58.200 0.241 0.000 1.063 202 S CB 1.542 64.914 63.200 0.288 0.000 1.042 202 S HN 0.803 nan 8.310 nan 0.000 0.494 203 D N 1.972 122.488 120.400 0.195 0.000 2.346 203 D HA 0.260 4.899 4.640 -0.001 0.000 0.260 203 D C 0.575 176.965 176.300 0.150 0.000 1.252 203 D CA -0.100 53.980 54.000 0.133 0.000 0.895 203 D CB 1.155 41.990 40.800 0.059 0.000 1.097 203 D HN 0.613 nan 8.370 nan 0.000 0.489 204 A N 2.807 125.733 122.820 0.176 0.000 2.238 204 A HA -0.036 4.284 4.320 -0.001 0.000 0.208 204 A C 1.762 179.336 177.584 -0.017 0.000 1.177 204 A CA 0.885 53.041 52.037 0.199 0.000 0.804 204 A CB -0.085 19.084 19.000 0.283 0.000 0.823 204 A HN 0.597 nan 8.150 nan 0.000 0.482 205 T N -3.435 111.096 114.554 -0.038 0.000 3.015 205 T HA 0.228 4.577 4.350 -0.001 0.000 0.250 205 T C 0.708 175.359 174.700 -0.082 0.000 1.057 205 T CA 0.109 62.179 62.100 -0.050 0.000 1.066 205 T CB 0.007 68.861 68.868 -0.024 0.000 0.959 205 T HN 0.141 nan 8.240 nan 0.000 0.488 206 K N 2.651 122.991 120.400 -0.101 0.000 2.118 206 K HA 0.381 4.700 4.320 -0.001 0.000 0.264 206 K C -1.599 174.868 176.600 -0.222 0.000 1.000 206 K CA -2.353 53.865 56.287 -0.114 0.000 0.929 206 K CB 1.054 33.514 32.500 -0.065 0.000 1.021 206 K HN -0.048 nan 8.250 nan 0.000 0.463 207 P HA -0.083 nan 4.420 nan 0.000 0.220 207 P C -0.188 176.969 177.300 -0.238 0.000 1.152 207 P CA 1.187 64.171 63.100 -0.195 0.000 0.812 207 P CB 0.372 32.019 31.700 -0.089 0.000 0.792 208 D N -1.617 118.693 120.400 -0.151 0.000 2.643 208 D HA 0.085 4.725 4.640 -0.001 0.000 0.244 208 D C -0.570 175.777 176.300 0.078 0.000 1.257 208 D CA -0.987 53.006 54.000 -0.012 0.000 0.831 208 D CB -0.899 39.920 40.800 0.030 0.000 1.043 208 D HN -0.119 nan 8.370 nan 0.000 0.488 209 Y N -1.121 119.206 120.300 0.044 0.000 3.001 209 Y HA -0.241 4.309 4.550 -0.001 0.000 0.207 209 Y C -1.842 174.091 175.900 0.055 0.000 1.231 209 Y CA -0.208 57.930 58.100 0.064 0.000 1.024 209 Y CB -1.913 36.572 38.460 0.042 0.000 1.267 209 Y HN 0.257 nan 8.280 nan 0.000 0.501 210 P HA 0.071 nan 4.420 nan 0.000 0.269 210 P C 0.506 177.872 177.300 0.109 0.000 1.209 210 P CA 0.066 63.224 63.100 0.095 0.000 0.776 210 P CB 1.033 32.764 31.700 0.051 0.000 0.876 211 I N 3.126 123.749 120.570 0.089 0.000 2.533 211 I HA 0.014 4.183 4.170 -0.001 0.000 0.284 211 I C 2.040 178.191 176.117 0.056 0.000 1.109 211 I CA 0.267 61.605 61.300 0.063 0.000 1.412 211 I CB 0.209 38.210 38.000 0.002 0.000 1.396 211 I HN 0.290 nan 8.210 nan 0.000 0.543 212 M N 5.822 125.477 119.600 0.092 0.000 2.466 212 M HA 0.067 4.546 4.480 -0.001 0.000 0.265 212 M C -0.303 176.086 176.300 0.149 0.000 1.122 212 M CA 0.872 56.237 55.300 0.109 0.000 1.157 212 M CB 0.397 33.075 32.600 0.132 0.000 1.352 212 M HN 0.509 nan 8.290 nan 0.000 0.464 213 Y N -0.051 120.245 120.300 -0.007 0.000 2.442 213 Y HA 0.616 5.165 4.550 -0.000 0.000 0.330 213 Y C -1.824 174.005 175.900 -0.119 0.000 1.100 213 Y CA -1.487 56.594 58.100 -0.032 0.000 1.034 213 Y CB 1.274 39.753 38.460 0.032 0.000 1.285 213 Y HN -0.072 nan 8.280 nan 0.000 0.440 214 A N 4.019 126.344 122.820 -0.824 0.000 2.343 214 A HA 0.661 4.981 4.320 -0.001 0.000 0.308 214 A C -0.519 176.485 177.584 -0.967 0.000 1.092 214 A CA -0.232 51.346 52.037 -0.765 0.000 0.751 214 A CB 0.750 19.328 19.000 -0.703 0.000 1.203 214 A HN 1.004 nan 8.150 nan 0.000 0.452 215 S N 1.655 116.874 115.700 -0.802 0.000 2.608 215 S HA 0.460 4.929 4.470 -0.001 0.000 0.261 215 S C 1.363 175.834 174.600 -0.214 0.000 1.314 215 S CA 0.082 57.914 58.200 -0.614 0.000 0.992 215 S CB 1.045 63.693 63.200 -0.921 0.000 0.935 215 S HN 1.803 nan 8.310 nan 0.000 0.564 216 A N 1.362 124.136 122.820 -0.076 0.000 2.019 216 A HA 0.132 4.452 4.320 -0.001 0.000 0.219 216 A C 2.151 179.804 177.584 0.116 0.000 1.164 216 A CA 1.531 53.587 52.037 0.033 0.000 0.644 216 A CB -1.726 17.302 19.000 0.047 0.000 0.805 216 A HN 1.192 nan 8.150 nan 0.000 0.449 217 G N -1.716 107.146 108.800 0.104 0.000 2.470 217 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.220 217 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.220 217 G C 1.300 176.284 174.900 0.140 0.000 1.121 217 G CA 0.904 46.081 45.100 0.128 0.000 0.766 217 G HN 0.472 nan 8.290 nan 0.000 0.553 218 F N 0.639 120.605 119.950 0.027 0.000 2.102 218 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 218 F C 2.145 178.011 175.800 0.110 0.000 1.105 218 F CA 1.429 59.467 58.000 0.063 0.000 1.239 218 F CB -0.262 38.756 39.000 0.030 0.000 0.991 218 F HN 0.176 nan 8.300 nan 0.000 0.474 219 F N 1.015 121.050 119.950 0.141 0.000 2.126 219 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 219 F C 2.397 178.170 175.800 -0.044 0.000 1.096 219 F CA 2.156 60.190 58.000 0.057 0.000 1.255 219 F CB -0.914 38.120 39.000 0.057 0.000 0.997 219 F HN -0.023 nan 8.300 nan 0.000 0.479 220 N N 0.226 118.897 118.700 -0.048 0.000 2.188 220 N HA -0.215 4.524 4.740 -0.001 0.000 0.184 220 N C 2.047 177.377 175.510 -0.300 0.000 1.018 220 N CA 1.526 54.469 53.050 -0.179 0.000 0.858 220 N CB -0.219 38.274 38.487 0.010 0.000 0.989 220 N HN 0.426 nan 8.380 nan 0.000 0.426 221 M N 0.239 119.674 119.600 -0.275 0.000 2.236 221 M HA -0.099 4.381 4.480 -0.001 0.000 0.266 221 M C 1.776 177.772 176.300 -0.505 0.000 1.070 221 M CA 1.475 56.554 55.300 -0.368 0.000 1.137 221 M CB 0.091 32.520 32.600 -0.285 0.000 1.378 221 M HN 0.134 nan 8.290 nan 0.000 0.426 222 T N -4.927 109.342 114.554 -0.475 0.000 2.959 222 T HA 0.370 4.720 4.350 -0.001 0.000 0.254 222 T C 1.336 175.827 174.700 -0.348 0.000 1.003 222 T CA 0.647 62.551 62.100 -0.328 0.000 0.950 222 T CB 0.591 69.310 68.868 -0.249 0.000 1.090 222 T HN 0.549 nan 8.240 nan 0.000 0.503 223 G N 0.785 109.253 108.800 -0.552 0.000 2.179 223 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 223 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 223 G C -0.184 174.468 174.900 -0.412 0.000 0.977 223 G CA 0.204 44.901 45.100 -0.672 0.000 0.641 223 G HN 0.655 nan 8.290 nan 0.000 0.533 224 Y N 2.002 122.296 120.300 -0.010 0.000 2.330 224 Y HA 0.530 5.079 4.550 -0.001 0.000 0.336 224 Y C 1.382 177.534 175.900 0.421 0.000 1.036 224 Y CA -0.062 58.165 58.100 0.211 0.000 1.125 224 Y CB 1.284 39.896 38.460 0.254 0.000 1.194 224 Y HN 0.262 nan 8.280 nan 0.000 0.469 225 T N -1.584 113.280 114.554 0.516 0.000 2.813 225 T HA 0.062 4.412 4.350 -0.001 0.000 0.297 225 T C 1.260 176.097 174.700 0.228 0.000 1.036 225 T CA -0.427 61.873 62.100 0.334 0.000 1.044 225 T CB 1.112 70.047 68.868 0.111 0.000 0.993 225 T HN 0.690 nan 8.240 nan 0.000 0.535 226 S N 0.661 116.419 115.700 0.096 0.000 2.370 226 S HA -0.113 4.357 4.470 -0.001 0.000 0.226 226 S C 1.990 176.559 174.600 -0.051 0.000 1.033 226 S CA 1.219 59.393 58.200 -0.044 0.000 1.011 226 S CB -0.333 62.781 63.200 -0.143 0.000 0.852 226 S HN 0.710 nan 8.310 nan 0.000 0.457 227 K N 0.805 121.190 120.400 -0.026 0.000 2.217 227 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 227 K C 1.943 178.527 176.600 -0.025 0.000 1.051 227 K CA 0.766 57.036 56.287 -0.028 0.000 0.952 227 K CB -0.095 32.392 32.500 -0.023 0.000 0.736 227 K HN 0.424 nan 8.250 nan 0.000 0.453 228 E N 0.193 120.392 120.200 -0.001 0.000 2.268 228 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 228 E C 1.445 177.964 176.600 -0.136 0.000 0.995 228 E CA 0.745 57.131 56.400 -0.024 0.000 0.836 228 E CB 0.359 30.102 29.700 0.071 0.000 0.763 228 E HN 0.035 nan 8.360 nan 0.000 0.491 229 V N -0.203 119.633 119.914 -0.131 0.000 3.371 229 V HA 0.017 4.137 4.120 -0.001 0.000 0.246 229 V C 0.500 176.533 176.094 -0.101 0.000 1.303 229 V CA 0.040 62.216 62.300 -0.206 0.000 1.156 229 V CB 1.313 33.059 31.823 -0.130 0.000 0.929 229 V HN -0.091 nan 8.190 nan 0.000 0.459 230 V N 2.264 122.125 119.914 -0.088 0.000 2.557 230 V HA 0.381 4.501 4.120 -0.001 0.000 0.301 230 V C 1.489 177.568 176.094 -0.024 0.000 1.026 230 V CA 1.796 64.064 62.300 -0.054 0.000 1.137 230 V CB 0.044 31.837 31.823 -0.049 0.000 0.917 230 V HN 0.733 nan 8.190 nan 0.000 0.484 231 G N 4.683 113.485 108.800 0.004 0.000 2.176 231 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.232 231 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.232 231 G C 0.212 175.130 174.900 0.029 0.000 0.986 231 G CA 0.009 45.117 45.100 0.013 0.000 0.643 231 G HN 0.620 nan 8.290 nan 0.000 0.522 232 R N 0.326 120.856 120.500 0.051 0.000 2.664 232 R HA 0.431 4.771 4.340 -0.001 0.000 0.286 232 R C -0.111 176.292 176.300 0.172 0.000 0.967 232 R CA -0.870 55.297 56.100 0.110 0.000 0.933 232 R CB 0.894 31.252 30.300 0.098 0.000 1.146 232 R HN 0.177 nan 8.270 nan 0.000 0.468 233 N N 1.097 119.892 118.700 0.159 0.000 2.492 233 N HA -0.069 4.671 4.740 -0.001 0.000 0.262 233 N C 0.565 176.127 175.510 0.087 0.000 1.202 233 N CA 0.135 53.258 53.050 0.122 0.000 0.926 233 N CB 1.116 39.659 38.487 0.094 0.000 1.078 233 N HN 0.597 nan 8.380 nan 0.000 0.454 234 C N 4.148 123.400 119.300 -0.081 0.000 2.485 234 C HA 0.020 4.480 4.460 -0.001 0.000 0.283 234 C C 2.339 176.949 174.990 -0.633 0.000 1.478 234 C CA -0.026 58.715 59.018 -0.462 0.000 1.741 234 C CB -1.586 26.020 27.740 -0.223 0.000 1.675 234 C HN 0.813 nan 8.230 nan 0.000 0.573 235 R N 0.660 120.981 120.500 -0.298 0.000 2.241 235 R HA -0.147 4.193 4.340 -0.001 0.000 0.224 235 R C 1.764 177.968 176.300 -0.160 0.000 1.101 235 R CA 1.959 57.945 56.100 -0.190 0.000 0.995 235 R CB -1.149 29.110 30.300 -0.069 0.000 0.870 235 R HN 0.630 nan 8.270 nan 0.000 0.463 236 F N 0.137 120.075 119.950 -0.020 0.000 2.373 236 F HA 0.038 4.564 4.527 -0.001 0.000 0.300 236 F C 1.417 177.222 175.800 0.010 0.000 1.080 236 F CA 0.512 58.485 58.000 -0.045 0.000 1.417 236 F CB -0.280 38.626 39.000 -0.157 0.000 1.070 236 F HN -0.090 nan 8.300 nan 0.000 0.546 237 L N 0.010 121.052 121.223 -0.301 0.000 2.478 237 L HA 0.035 4.374 4.340 -0.001 0.000 0.223 237 L C 1.043 177.985 176.870 0.119 0.000 1.140 237 L CA 0.398 55.240 54.840 0.003 0.000 0.842 237 L CB -0.578 41.416 42.059 -0.109 0.000 0.953 237 L HN 0.319 nan 8.230 nan 0.000 0.452 238 Q N -0.919 118.923 119.800 0.070 0.000 2.185 238 Q HA 0.594 4.934 4.340 -0.001 0.000 0.225 238 Q C 0.154 176.242 176.000 0.147 0.000 0.983 238 Q CA -0.087 55.793 55.803 0.130 0.000 0.950 238 Q CB 1.597 30.353 28.738 0.030 0.000 1.176 238 Q HN 0.145 nan 8.270 nan 0.000 0.510 239 G N -0.831 108.060 108.800 0.151 0.000 2.554 239 G HA2 0.201 4.160 3.960 -0.001 0.000 0.306 239 G HA3 0.201 4.160 3.960 -0.001 0.000 0.306 239 G C 0.097 174.995 174.900 -0.004 0.000 1.320 239 G CA -0.078 44.913 45.100 -0.181 0.000 0.800 239 G HN 0.558 nan 8.290 nan 0.000 0.481 240 S N -1.159 114.480 115.700 -0.101 0.000 2.419 240 S HA 0.020 4.489 4.470 -0.001 0.000 0.233 240 S C 2.269 176.914 174.600 0.075 0.000 1.016 240 S CA 2.078 60.277 58.200 -0.002 0.000 0.974 240 S CB -0.428 62.754 63.200 -0.030 0.000 0.786 240 S HN 1.482 nan 8.310 nan 0.000 0.492 241 G N 1.133 110.043 108.800 0.185 0.000 2.534 241 G HA2 0.098 4.058 3.960 -0.001 0.000 0.217 241 G HA3 0.098 4.058 3.960 -0.001 0.000 0.217 241 G C 0.505 175.446 174.900 0.069 0.000 1.128 241 G CA 0.462 45.634 45.100 0.120 0.000 0.784 241 G HN 0.524 nan 8.290 nan 0.000 0.542 242 T N 1.810 116.433 114.554 0.114 0.000 2.867 242 T HA 0.107 4.457 4.350 -0.001 0.000 0.297 242 T C -0.109 174.625 174.700 0.056 0.000 0.989 242 T CA -0.100 62.039 62.100 0.066 0.000 1.159 242 T CB 1.187 70.097 68.868 0.069 0.000 0.928 242 T HN 0.078 nan 8.240 nan 0.000 0.538 243 D N 2.257 122.698 120.400 0.069 0.000 2.363 243 D HA 0.188 4.828 4.640 -0.001 0.000 0.263 243 D C 1.118 177.438 176.300 0.033 0.000 1.258 243 D CA -0.319 53.719 54.000 0.063 0.000 0.907 243 D CB 0.680 41.534 40.800 0.090 0.000 1.107 243 D HN 0.582 nan 8.370 nan 0.000 0.495 244 A N 4.311 127.144 122.820 0.022 0.000 1.972 244 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 244 A C 1.747 179.330 177.584 -0.001 0.000 1.169 244 A CA 1.231 53.270 52.037 0.003 0.000 0.635 244 A CB -0.071 18.931 19.000 0.004 0.000 0.810 244 A HN 0.525 nan 8.150 nan 0.000 0.446 245 D N -0.205 120.202 120.400 0.013 0.000 2.144 245 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 245 D C 1.935 178.245 176.300 0.017 0.000 0.978 245 D CA 1.075 55.083 54.000 0.014 0.000 0.833 245 D CB -0.185 40.629 40.800 0.023 0.000 0.961 245 D HN 0.398 nan 8.370 nan 0.000 0.470 246 E N 0.348 120.568 120.200 0.032 0.000 2.077 246 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 246 E C 2.441 178.997 176.600 -0.075 0.000 0.989 246 E CA 0.319 56.749 56.400 0.050 0.000 0.800 246 E CB -0.258 29.508 29.700 0.110 0.000 0.746 246 E HN 0.376 nan 8.360 nan 0.000 0.452 247 L N 0.404 121.575 121.223 -0.087 0.000 2.131 247 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 247 L C 2.535 179.315 176.870 -0.150 0.000 1.092 247 L CA 0.981 55.729 54.840 -0.153 0.000 0.759 247 L CB -0.634 41.365 42.059 -0.100 0.000 0.903 247 L HN 0.040 nan 8.230 nan 0.000 0.435 248 A N 0.520 123.288 122.820 -0.087 0.000 1.877 248 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 248 A C 2.363 179.901 177.584 -0.076 0.000 1.186 248 A CA 1.601 53.598 52.037 -0.066 0.000 0.620 248 A CB -0.341 18.641 19.000 -0.030 0.000 0.822 248 A HN 0.309 nan 8.150 nan 0.000 0.443 249 K N -0.433 119.935 120.400 -0.054 0.000 2.063 249 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 249 K C 1.839 178.359 176.600 -0.133 0.000 1.048 249 K CA 1.671 57.951 56.287 -0.012 0.000 0.928 249 K CB -0.448 32.138 32.500 0.144 0.000 0.713 249 K HN 0.562 nan 8.250 nan 0.000 0.442 250 I N 0.719 121.056 120.570 -0.388 0.000 2.179 250 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 250 I C 2.534 178.431 176.117 -0.366 0.000 1.088 250 I CA 1.210 62.166 61.300 -0.575 0.000 1.357 250 I CB -0.276 37.284 38.000 -0.734 0.000 1.051 250 I HN 0.152 nan 8.210 nan 0.000 0.409 251 R N 0.646 120.988 120.500 -0.263 0.000 2.091 251 R HA -0.189 4.151 4.340 -0.001 0.000 0.238 251 R C 2.212 178.429 176.300 -0.138 0.000 1.136 251 R CA 1.517 57.503 56.100 -0.190 0.000 0.959 251 R CB -0.326 29.909 30.300 -0.109 0.000 0.856 251 R HN 0.476 nan 8.270 nan 0.000 0.437 252 E N -0.364 119.777 120.200 -0.098 0.000 2.077 252 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 252 E C 1.978 178.552 176.600 -0.044 0.000 0.989 252 E CA 1.542 57.914 56.400 -0.046 0.000 0.800 252 E CB -0.101 29.587 29.700 -0.020 0.000 0.746 252 E HN 0.315 nan 8.360 nan 0.000 0.452 253 T N 1.880 116.387 114.554 -0.078 0.000 2.684 253 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 253 T C 2.008 176.645 174.700 -0.105 0.000 1.036 253 T CA 0.949 63.014 62.100 -0.057 0.000 1.148 253 T CB -0.170 68.660 68.868 -0.063 0.000 0.863 253 T HN 0.103 nan 8.240 nan 0.000 0.436 254 L N 0.456 121.493 121.223 -0.310 0.000 2.217 254 L HA 0.068 4.407 4.340 -0.001 0.000 0.211 254 L C 2.927 179.822 176.870 0.043 0.000 1.107 254 L CA 0.880 55.440 54.840 -0.467 0.000 0.783 254 L CB -0.595 40.881 42.059 -0.972 0.000 0.919 254 L HN 0.217 nan 8.230 nan 0.000 0.442 255 A N 0.166 123.008 122.820 0.037 0.000 1.930 255 A HA 0.092 4.411 4.320 -0.001 0.000 0.215 255 A C 2.414 180.072 177.584 0.122 0.000 1.176 255 A CA 1.171 53.277 52.037 0.116 0.000 0.632 255 A CB -0.400 18.640 19.000 0.067 0.000 0.819 255 A HN 0.326 nan 8.150 nan 0.000 0.445 256 A N -1.354 121.524 122.820 0.097 0.000 2.206 256 A HA 0.389 4.708 4.320 -0.001 0.000 0.211 256 A C 1.811 179.479 177.584 0.139 0.000 1.158 256 A CA 1.181 53.277 52.037 0.098 0.000 0.761 256 A CB -1.041 18.000 19.000 0.068 0.000 0.801 256 A HN 1.812 nan 8.150 nan 0.000 0.473 257 G N -0.413 108.530 108.800 0.239 0.000 2.225 257 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.267 257 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.267 257 G C 0.191 175.231 174.900 0.234 0.000 1.024 257 G CA 0.555 45.823 45.100 0.279 0.000 0.784 257 G HN 0.516 nan 8.290 nan 0.000 0.507 258 N N 0.372 119.208 118.700 0.228 0.000 2.645 258 N HA 0.465 5.204 4.740 -0.001 0.000 0.308 258 N C 0.547 176.185 175.510 0.212 0.000 1.335 258 N CA 0.076 53.226 53.050 0.165 0.000 0.909 258 N CB 0.244 38.793 38.487 0.102 0.000 1.109 258 N HN 0.571 nan 8.380 nan 0.000 0.555 259 N N -1.184 117.600 118.700 0.140 0.000 2.457 259 N HA 0.368 5.108 4.740 -0.001 0.000 0.290 259 N C -1.641 173.951 175.510 0.136 0.000 1.232 259 N CA -0.539 52.596 53.050 0.141 0.000 0.852 259 N CB 1.120 39.662 38.487 0.091 0.000 1.313 259 N HN 0.542 nan 8.380 nan 0.000 0.522 260 Y N -1.121 119.174 120.300 -0.008 0.000 2.433 260 Y HA 0.559 5.108 4.550 -0.001 0.000 0.337 260 Y C -1.839 174.047 175.900 -0.024 0.000 1.026 260 Y CA -1.046 57.031 58.100 -0.038 0.000 1.037 260 Y CB 1.506 39.915 38.460 -0.084 0.000 1.245 260 Y HN 0.811 nan 8.280 nan 0.000 0.443 261 C N 4.800 123.556 119.300 -0.906 0.000 2.381 261 C HA 0.972 5.432 4.460 -0.001 0.000 0.328 261 C C 0.242 174.633 174.990 -0.999 0.000 1.190 261 C CA -0.157 58.450 59.018 -0.685 0.000 1.369 261 C CB 0.302 27.835 27.740 -0.344 0.000 2.029 261 C HN 1.094 nan 8.230 nan 0.000 0.448 262 G N 2.325 110.712 108.800 -0.688 0.000 2.608 262 G HA2 0.697 4.656 3.960 -0.001 0.000 0.291 262 G HA3 0.697 4.656 3.960 -0.001 0.000 0.291 262 G C -1.988 172.854 174.900 -0.097 0.000 1.425 262 G CA -0.655 44.233 45.100 -0.354 0.000 0.787 262 G HN 0.720 nan 8.290 nan 0.000 0.484 263 R N 0.119 120.559 120.500 -0.101 0.000 2.393 263 R HA 0.666 5.006 4.340 -0.001 0.000 0.315 263 R C -0.586 175.727 176.300 0.022 0.000 0.952 263 R CA -0.624 55.416 56.100 -0.100 0.000 0.842 263 R CB 0.795 30.890 30.300 -0.342 0.000 1.163 263 R HN 0.661 nan 8.270 nan 0.000 0.450 264 I N 1.359 122.048 120.570 0.198 0.000 2.785 264 I HA 0.440 4.609 4.170 -0.001 0.000 0.302 264 I C -1.019 175.242 176.117 0.240 0.000 1.069 264 I CA -1.321 60.132 61.300 0.254 0.000 1.045 264 I CB 2.092 40.164 38.000 0.120 0.000 1.236 264 I HN 0.493 nan 8.210 nan 0.000 0.429 265 L N 4.720 126.002 121.223 0.098 0.000 2.313 265 L HA 0.447 4.786 4.340 -0.001 0.000 0.282 265 L C -0.537 176.054 176.870 -0.465 0.000 1.092 265 L CA 0.278 54.904 54.840 -0.357 0.000 0.831 265 L CB 0.238 42.024 42.059 -0.454 0.000 1.159 265 L HN 0.791 nan 8.230 nan 0.000 0.442 266 N N 2.605 120.815 118.700 -0.817 0.000 2.629 266 N HA 0.538 5.278 4.740 -0.001 0.000 0.279 266 N C -1.914 173.089 175.510 -0.845 0.000 1.344 266 N CA -0.728 51.904 53.050 -0.697 0.000 0.789 266 N CB 1.905 39.941 38.487 -0.751 0.000 1.508 266 N HN 0.305 nan 8.380 nan 0.000 0.516 267 Y N 0.433 120.694 120.300 -0.064 0.000 2.433 267 Y HA 0.331 4.881 4.550 0.000 0.000 0.337 267 Y C -0.128 175.964 175.900 0.321 0.000 1.026 267 Y CA -0.887 57.300 58.100 0.144 0.000 1.037 267 Y CB 1.449 39.955 38.460 0.076 0.000 1.245 267 Y HN 0.169 nan 8.280 nan 0.000 0.443 268 K N 1.418 122.069 120.400 0.418 0.000 2.140 268 K HA 0.164 4.483 4.320 -0.001 0.000 0.237 268 K C 1.093 177.746 176.600 0.087 0.000 1.045 268 K CA -0.746 55.663 56.287 0.202 0.000 0.896 268 K CB 0.793 33.272 32.500 -0.036 0.000 1.122 268 K HN 0.622 nan 8.250 nan 0.000 0.503 269 K N 1.283 121.508 120.400 -0.292 0.000 2.147 269 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 269 K C 0.878 177.371 176.600 -0.179 0.000 1.049 269 K CA 1.963 57.944 56.287 -0.510 0.000 0.936 269 K CB -0.044 31.818 32.500 -1.063 0.000 0.722 269 K HN 0.617 nan 8.250 nan 0.000 0.446 270 D N -1.251 119.068 120.400 -0.135 0.000 2.319 270 D HA 0.032 4.671 4.640 -0.001 0.000 0.230 270 D C 0.988 177.288 176.300 -0.000 0.000 1.094 270 D CA 0.773 54.733 54.000 -0.067 0.000 0.856 270 D CB 0.160 40.912 40.800 -0.081 0.000 0.915 270 D HN 0.375 nan 8.370 nan 0.000 0.517 271 G N -0.356 108.479 108.800 0.059 0.000 2.199 271 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.254 271 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.254 271 G C 0.466 175.488 174.900 0.205 0.000 0.982 271 G CA 0.299 45.477 45.100 0.129 0.000 0.632 271 G HN 0.459 nan 8.290 nan 0.000 0.529 272 T N 2.507 117.135 114.554 0.124 0.000 2.867 272 T HA 0.448 4.798 4.350 -0.001 0.000 0.297 272 T C 0.912 175.707 174.700 0.157 0.000 0.989 272 T CA 0.740 62.899 62.100 0.097 0.000 1.159 272 T CB 0.979 69.856 68.868 0.016 0.000 0.928 272 T HN 1.019 nan 8.240 nan 0.000 0.538 273 S N 3.348 119.071 115.700 0.039 0.000 2.586 273 S HA 0.773 5.243 4.470 -0.001 0.000 0.274 273 S C -0.435 174.101 174.600 -0.106 0.000 1.281 273 S CA -0.990 57.058 58.200 -0.254 0.000 1.035 273 S CB 0.321 63.273 63.200 -0.414 0.000 0.962 273 S HN 0.702 nan 8.310 nan 0.000 0.512 274 F N -2.329 117.367 119.950 -0.423 0.000 2.693 274 F HA 0.675 5.201 4.527 -0.001 0.000 0.309 274 F C -1.915 173.728 175.800 -0.261 0.000 1.129 274 F CA -2.321 55.504 58.000 -0.291 0.000 0.948 274 F CB 0.396 39.311 39.000 -0.142 0.000 1.315 274 F HN 0.603 nan 8.300 nan 0.000 0.447 275 W N 2.460 123.731 121.300 -0.049 0.000 2.311 275 W HA 0.382 5.042 4.660 0.000 0.000 0.310 275 W C 0.121 176.630 176.519 -0.016 0.000 1.274 275 W CA -0.330 56.950 57.345 -0.109 0.000 1.215 275 W CB 0.923 30.373 29.460 -0.015 0.000 1.227 275 W HN 0.541 nan 8.180 nan 0.000 0.523 276 N N 4.428 123.211 118.700 0.139 0.000 2.446 276 N HA 0.192 4.932 4.740 -0.001 0.000 0.265 276 N C -1.660 173.942 175.510 0.153 0.000 0.975 276 N CA -0.693 52.455 53.050 0.164 0.000 0.928 276 N CB 1.046 39.529 38.487 -0.008 0.000 1.160 276 N HN 0.409 nan 8.380 nan 0.000 0.495 277 L N 4.575 125.885 121.223 0.145 0.000 2.295 277 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 277 L C -1.141 175.788 176.870 0.098 0.000 1.079 277 L CA -0.508 54.375 54.840 0.072 0.000 0.830 277 L CB 0.300 42.382 42.059 0.038 0.000 1.200 277 L HN 0.499 nan 8.230 nan 0.000 0.438 278 L N 5.129 126.413 121.223 0.102 0.000 2.322 278 L HA 0.708 5.048 4.340 -0.001 0.000 0.281 278 L C -0.634 176.310 176.870 0.123 0.000 1.014 278 L CA 0.286 55.220 54.840 0.156 0.000 0.815 278 L CB 1.938 44.131 42.059 0.224 0.000 1.247 278 L HN 0.637 nan 8.230 nan 0.000 0.421 279 T N 6.503 121.135 114.554 0.130 0.000 2.890 279 T HA 0.602 4.952 4.350 -0.001 0.000 0.295 279 T C -0.416 174.370 174.700 0.143 0.000 0.993 279 T CA -0.099 62.055 62.100 0.090 0.000 0.979 279 T CB 0.719 69.616 68.868 0.049 0.000 0.967 279 T HN 0.442 nan 8.240 nan 0.000 0.441 280 I N 2.700 123.371 120.570 0.169 0.000 2.433 280 I HA 0.752 4.922 4.170 -0.001 0.000 0.292 280 I C -0.011 176.225 176.117 0.198 0.000 1.001 280 I CA -0.795 60.615 61.300 0.183 0.000 1.119 280 I CB 1.637 39.711 38.000 0.123 0.000 1.289 280 I HN 0.713 nan 8.210 nan 0.000 0.438 281 A N 8.021 130.981 122.820 0.234 0.000 2.435 281 A HA 0.921 5.241 4.320 -0.001 0.000 0.304 281 A C -2.827 174.909 177.584 0.253 0.000 1.064 281 A CA -1.641 50.522 52.037 0.209 0.000 0.727 281 A CB 1.671 20.734 19.000 0.105 0.000 1.284 281 A HN 0.372 nan 8.150 nan 0.000 0.415 282 P HA 0.465 nan 4.420 nan 0.000 0.282 282 P C -0.926 176.281 177.300 -0.155 0.000 1.249 282 P CA -0.144 62.839 63.100 -0.196 0.000 0.806 282 P CB 0.972 32.569 31.700 -0.172 0.000 0.984 283 I N 2.577 123.006 120.570 -0.236 0.000 2.382 283 I HA 0.339 4.509 4.170 -0.001 0.000 0.285 283 I C 0.595 176.622 176.117 -0.151 0.000 1.007 283 I CA -0.579 60.639 61.300 -0.136 0.000 1.142 283 I CB 1.097 39.043 38.000 -0.090 0.000 1.289 283 I HN 0.255 nan 8.210 nan 0.000 0.453 284 K N 4.163 124.501 120.400 -0.104 0.000 2.208 284 K HA 0.467 4.787 4.320 -0.001 0.000 0.247 284 K C -0.450 176.116 176.600 -0.055 0.000 0.953 284 K CA -0.865 55.371 56.287 -0.085 0.000 0.837 284 K CB 2.017 34.476 32.500 -0.069 0.000 1.131 284 K HN 0.508 nan 8.250 nan 0.000 0.431 285 D N 0.453 120.826 120.400 -0.045 0.000 2.530 285 D HA 0.032 4.672 4.640 -0.001 0.000 0.282 285 D C 0.610 176.896 176.300 -0.024 0.000 1.204 285 D CA -0.244 53.737 54.000 -0.031 0.000 1.093 285 D CB 0.163 40.947 40.800 -0.026 0.000 1.154 285 D HN 0.419 nan 8.370 nan 0.000 0.593 286 E N -0.479 119.710 120.200 -0.019 0.000 2.085 286 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 286 E C 2.118 178.710 176.600 -0.012 0.000 0.994 286 E CA 1.858 58.249 56.400 -0.014 0.000 0.801 286 E CB -0.376 29.317 29.700 -0.012 0.000 0.743 286 E HN 0.387 nan 8.360 nan 0.000 0.453 287 S N -0.947 114.746 115.700 -0.013 0.000 2.400 287 S HA -0.068 4.401 4.470 -0.001 0.000 0.232 287 S C 1.724 176.319 174.600 -0.009 0.000 1.025 287 S CA 1.013 59.207 58.200 -0.010 0.000 0.993 287 S CB -0.340 62.855 63.200 -0.009 0.000 0.808 287 S HN 0.544 nan 8.310 nan 0.000 0.478 288 G N 1.237 110.028 108.800 -0.015 0.000 2.141 288 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.231 288 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.231 288 G C -0.011 174.878 174.900 -0.018 0.000 0.984 288 G CA 0.233 45.324 45.100 -0.015 0.000 0.660 288 G HN 0.563 nan 8.290 nan 0.000 0.525 289 K N 0.932 121.319 120.400 -0.021 0.000 2.322 289 K HA 0.503 4.823 4.320 -0.001 0.000 0.283 289 K C 0.670 177.240 176.600 -0.050 0.000 1.042 289 K CA -0.549 55.724 56.287 -0.024 0.000 0.958 289 K CB 0.747 33.237 32.500 -0.018 0.000 0.984 289 K HN 0.037 nan 8.250 nan 0.000 0.473 290 V N 6.840 126.716 119.914 -0.064 0.000 2.470 290 V HA -0.019 4.101 4.120 -0.001 0.000 0.276 290 V C 0.906 176.930 176.094 -0.117 0.000 1.040 290 V CA -0.265 61.946 62.300 -0.148 0.000 1.008 290 V CB 0.828 32.515 31.823 -0.226 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.477 291 L N 4.349 125.496 121.223 -0.127 0.000 2.316 291 L HA 0.321 4.660 4.340 -0.001 0.000 0.207 291 L C 0.871 177.703 176.870 -0.064 0.000 1.070 291 L CA 1.168 55.964 54.840 -0.072 0.000 0.820 291 L CB -0.526 41.502 42.059 -0.052 0.000 0.992 291 L HN 0.619 nan 8.230 nan 0.000 0.466 292 K N -1.755 118.559 120.400 -0.142 0.000 2.536 292 K HA 0.485 4.805 4.320 -0.001 0.000 0.269 292 K C -1.556 174.892 176.600 -0.253 0.000 0.965 292 K CA -0.591 55.661 56.287 -0.058 0.000 0.860 292 K CB 2.200 34.706 32.500 0.010 0.000 1.423 292 K HN -0.352 nan 8.250 nan 0.000 0.438 293 F N 1.283 121.305 119.950 0.120 0.000 2.480 293 F HA 0.521 5.047 4.527 -0.000 0.000 0.329 293 F C 0.040 175.903 175.800 0.104 0.000 1.091 293 F CA -0.924 57.130 58.000 0.090 0.000 0.972 293 F CB 1.390 40.424 39.000 0.056 0.000 1.150 293 F HN 0.310 nan 8.300 nan 0.000 0.467 294 I N 1.786 122.524 120.570 0.280 0.000 2.359 294 I HA 0.705 4.875 4.170 -0.001 0.000 0.294 294 I C -0.221 176.044 176.117 0.247 0.000 0.987 294 I CA -0.193 61.252 61.300 0.242 0.000 1.225 294 I CB 1.075 39.163 38.000 0.146 0.000 1.366 294 I HN 0.659 nan 8.210 nan 0.000 0.466 295 G N 7.829 116.787 108.800 0.263 0.000 2.574 295 G HA2 0.562 4.521 3.960 -0.001 0.000 0.306 295 G HA3 0.562 4.521 3.960 -0.001 0.000 0.306 295 G C -0.907 174.167 174.900 0.291 0.000 1.334 295 G CA -0.686 44.553 45.100 0.232 0.000 0.954 295 G HN 0.530 nan 8.290 nan 0.000 0.500 296 M N 1.784 121.531 119.600 0.244 0.000 2.209 296 M HA 0.383 4.862 4.480 -0.001 0.000 0.355 296 M C -0.303 176.140 176.300 0.238 0.000 1.171 296 M CA -0.355 55.106 55.300 0.269 0.000 1.069 296 M CB 1.983 34.689 32.600 0.177 0.000 1.622 296 M HN 0.397 nan 8.290 nan 0.000 0.459 297 Q N 2.213 122.176 119.800 0.272 0.000 2.340 297 Q HA 0.736 5.076 4.340 -0.001 0.000 0.268 297 Q C -1.408 174.717 176.000 0.208 0.000 1.031 297 Q CA -0.670 55.278 55.803 0.241 0.000 0.804 297 Q CB 2.749 31.656 28.738 0.281 0.000 1.286 297 Q HN 0.572 nan 8.270 nan 0.000 0.448 298 V N -0.284 119.741 119.914 0.184 0.000 2.760 298 V HA 0.428 4.548 4.120 -0.001 0.000 0.309 298 V C -0.667 175.544 176.094 0.194 0.000 1.077 298 V CA -1.122 61.273 62.300 0.158 0.000 0.910 298 V CB 1.827 33.720 31.823 0.117 0.000 1.008 298 V HN 0.780 nan 8.190 nan 0.000 0.424 299 E N 2.203 122.504 120.200 0.168 0.000 2.257 299 E HA 0.525 4.874 4.350 -0.001 0.000 0.278 299 E C -1.288 175.419 176.600 0.178 0.000 1.049 299 E CA -0.149 56.387 56.400 0.227 0.000 0.876 299 E CB 1.538 31.245 29.700 0.011 0.000 1.035 299 E HN 0.575 nan 8.360 nan 0.000 0.419 300 V N 3.629 123.686 119.914 0.239 0.000 2.864 300 V HA 0.107 4.227 4.120 -0.001 0.000 0.314 300 V C 0.817 177.048 176.094 0.228 0.000 1.073 300 V CA -0.226 62.180 62.300 0.177 0.000 0.956 300 V CB 1.883 33.782 31.823 0.127 0.000 1.023 300 V HN 0.910 nan 8.190 nan 0.000 0.435 301 S N 2.217 118.017 115.700 0.166 0.000 2.329 301 S HA 0.065 4.535 4.470 -0.001 0.000 0.215 301 S C 0.565 175.332 174.600 0.278 0.000 1.031 301 S CA 1.501 59.805 58.200 0.172 0.000 0.985 301 S CB -0.084 63.176 63.200 0.101 0.000 0.917 301 S HN 0.794 nan 8.310 nan 0.000 0.441 302 K N 0.367 120.912 120.400 0.243 0.000 2.672 302 K HA -0.084 4.236 4.320 -0.001 0.000 0.355 302 K C -2.156 174.518 176.600 0.122 0.000 1.397 302 K CA -0.137 56.312 56.287 0.270 0.000 1.169 302 K CB -1.192 31.476 32.500 0.279 0.000 1.405 302 K HN 0.528 nan 8.250 nan 0.000 0.447 303 H N 2.989 122.052 119.070 -0.012 0.000 2.551 303 H HA 0.202 4.758 4.556 -0.001 0.000 0.238 303 H C 0.307 175.609 175.328 -0.045 0.000 1.345 303 H CA 0.537 56.569 56.048 -0.027 0.000 1.105 303 H CB 0.527 30.250 29.762 -0.065 0.000 1.805 303 H HN 0.769 nan 8.280 nan 0.000 0.553 304 T N 0.000 114.651 114.554 0.162 0.000 3.816 304 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 304 T CA 0.000 62.245 62.100 0.241 0.000 1.349 304 T CB 0.000 69.098 68.868 0.383 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658