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 2gj7_1_E DATA FIRST_RESID 220 DATA SEQUENCE RGVTVRMETP EAILFSPGET FSTNVSIHAI AHDDQTYSMD VVWLRFDVPT DATA SEQUENCE ScAEMRIYES cLYHPQLPEc LSPADAPcAA STWTSRLAVR SYAGcSRTNP DATA SEQUENCE PPRcSAEAHM EPVPGLAWQA ASVNLEFRDA SPQHSGLYLC VVYVNDHIHA DATA SEQUENCE WGHITISTAA QYRNAVVEQP L 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 220 R HA 0.000 nan 4.340 nan 0.000 0.208 220 R C 0.000 176.393 176.300 0.155 0.000 0.893 220 R CA 0.000 56.154 56.100 0.091 0.000 0.921 220 R CB 0.000 30.334 30.300 0.056 0.000 0.687 221 G N -1.012 107.869 108.800 0.134 0.000 2.593 221 G HA2 0.228 4.188 3.960 -0.000 0.000 0.237 221 G HA3 0.228 4.188 3.960 -0.000 0.000 0.237 221 G C -0.337 174.604 174.900 0.068 0.000 1.312 221 G CA 0.256 45.425 45.100 0.115 0.000 0.896 221 G HN 1.868 nan 8.290 nan 0.000 0.574 222 V N -0.143 119.788 119.914 0.028 0.000 2.735 222 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 222 V C 0.241 176.378 176.094 0.071 0.000 1.061 222 V CA -0.142 62.065 62.300 -0.155 0.000 0.913 222 V CB 2.044 33.559 31.823 -0.513 0.000 1.005 222 V HN 1.072 nan 8.190 nan 0.000 0.428 223 T N 3.124 117.660 114.554 -0.030 0.000 2.807 223 T HA 0.668 5.018 4.350 -0.000 0.000 0.279 223 T C -0.652 174.074 174.700 0.044 0.000 0.993 223 T CA -0.373 61.791 62.100 0.107 0.000 0.970 223 T CB 1.608 70.608 68.868 0.220 0.000 0.950 223 T HN 0.405 nan 8.240 nan 0.000 0.441 224 V N 4.362 124.329 119.914 0.087 0.000 2.540 224 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 224 V C -0.184 175.940 176.094 0.049 0.000 1.035 224 V CA -0.954 61.378 62.300 0.053 0.000 0.873 224 V CB 1.900 33.756 31.823 0.055 0.000 0.992 224 V HN 0.725 nan 8.190 nan 0.000 0.428 225 R N 4.118 124.649 120.500 0.051 0.000 2.480 225 R HA 0.692 5.032 4.340 -0.000 0.000 0.306 225 R C -0.835 175.494 176.300 0.048 0.000 0.958 225 R CA -0.545 55.577 56.100 0.037 0.000 0.861 225 R CB 2.394 32.712 30.300 0.031 0.000 1.171 225 R HN 0.707 nan 8.270 nan 0.000 0.445 226 M N 1.929 121.528 119.600 -0.001 0.000 2.456 226 M HA 0.393 4.873 4.480 -0.000 0.000 0.324 226 M C -1.176 175.110 176.300 -0.023 0.000 1.124 226 M CA -0.443 54.851 55.300 -0.010 0.000 0.959 226 M CB 1.853 34.418 32.600 -0.059 0.000 1.692 226 M HN 0.423 nan 8.290 nan 0.000 0.444 227 E N 2.447 122.651 120.200 0.006 0.000 2.275 227 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 227 E C -1.441 175.164 176.600 0.007 0.000 0.882 227 E CA -0.282 56.117 56.400 -0.001 0.000 0.758 227 E CB 2.459 32.178 29.700 0.031 0.000 1.195 227 E HN 0.776 nan 8.360 nan 0.000 0.419 228 T N 2.037 116.580 114.554 -0.018 0.000 2.907 228 T HA 0.394 4.744 4.350 -0.000 0.000 0.344 228 T C -2.812 171.870 174.700 -0.030 0.000 1.675 228 T CA -1.026 61.076 62.100 0.004 0.000 1.076 228 T CB 1.176 70.069 68.868 0.041 0.000 1.483 228 T HN 0.094 nan 8.240 nan 0.000 0.487 229 P HA 0.376 nan 4.420 nan 0.000 0.272 229 P C 0.347 177.614 177.300 -0.055 0.000 1.230 229 P CA -0.176 62.907 63.100 -0.028 0.000 0.788 229 P CB 0.451 32.145 31.700 -0.010 0.000 0.949 230 E N -0.103 120.053 120.200 -0.074 0.000 2.478 230 E HA 0.246 4.596 4.350 -0.000 0.000 0.194 230 E C 0.088 176.706 176.600 0.031 0.000 1.045 230 E CA 0.061 56.388 56.400 -0.121 0.000 0.868 230 E CB 0.278 29.911 29.700 -0.112 0.000 0.885 230 E HN 0.476 nan 8.360 nan 0.000 0.505 231 A N 0.921 123.771 122.820 0.050 0.000 2.574 231 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 231 A C -1.333 176.256 177.584 0.008 0.000 1.062 231 A CA -0.629 51.468 52.037 0.099 0.000 0.686 231 A CB 1.229 20.329 19.000 0.167 0.000 1.285 231 A HN 0.080 nan 8.150 nan 0.000 0.403 232 I N 2.364 122.928 120.570 -0.010 0.000 2.468 232 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 232 I C -0.983 175.041 176.117 -0.155 0.000 1.038 232 I CA -0.233 60.981 61.300 -0.143 0.000 1.083 232 I CB 1.560 39.414 38.000 -0.242 0.000 1.223 232 I HN 0.499 nan 8.210 nan 0.000 0.443 233 L N 7.035 128.139 121.223 -0.198 0.000 2.289 233 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 233 L C -0.619 176.118 176.870 -0.221 0.000 1.049 233 L CA -0.560 54.148 54.840 -0.219 0.000 0.804 233 L CB 0.910 42.825 42.059 -0.240 0.000 1.195 233 L HN 0.468 nan 8.230 nan 0.000 0.428 234 F N 0.633 120.416 119.950 -0.278 0.000 2.603 234 F HA 0.744 5.271 4.527 -0.000 0.000 0.317 234 F C -0.487 175.264 175.800 -0.082 0.000 1.066 234 F CA -0.892 56.955 58.000 -0.254 0.000 0.941 234 F CB 1.525 40.312 39.000 -0.354 0.000 1.291 234 F HN 0.180 nan 8.300 nan 0.000 0.472 235 S N 1.998 117.812 115.700 0.191 0.000 2.509 235 S HA 0.570 5.040 4.470 -0.000 0.000 0.297 235 S C -2.784 172.023 174.600 0.344 0.000 1.118 235 S CA -1.307 56.964 58.200 0.118 0.000 1.074 235 S CB 1.514 64.751 63.200 0.061 0.000 1.038 235 S HN 0.436 nan 8.310 nan 0.000 0.498 236 P HA 0.165 nan 4.420 nan 0.000 0.264 236 P C 0.946 178.372 177.300 0.210 0.000 1.183 236 P CA 1.132 64.414 63.100 0.304 0.000 0.763 236 P CB 0.220 32.033 31.700 0.188 0.000 0.807 237 G N 1.596 110.512 108.800 0.192 0.000 2.234 237 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.235 237 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.235 237 G C 0.077 175.045 174.900 0.113 0.000 0.997 237 G CA -0.355 44.819 45.100 0.122 0.000 0.623 237 G HN 0.548 nan 8.290 nan 0.000 0.514 238 E N 0.766 121.067 120.200 0.168 0.000 2.373 238 E HA 0.505 4.855 4.350 -0.000 0.000 0.263 238 E C -0.369 176.309 176.600 0.130 0.000 1.073 238 E CA 0.317 56.818 56.400 0.169 0.000 0.894 238 E CB 0.793 30.640 29.700 0.245 0.000 1.008 238 E HN 0.116 nan 8.360 nan 0.000 0.420 239 T N 2.592 117.209 114.554 0.105 0.000 2.807 239 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 239 T C -0.888 173.870 174.700 0.096 0.000 0.993 239 T CA -0.585 61.508 62.100 -0.012 0.000 0.970 239 T CB 0.213 69.060 68.868 -0.035 0.000 0.950 239 T HN 0.417 nan 8.240 nan 0.000 0.441 240 F N -0.132 119.783 119.950 -0.058 0.000 2.831 240 F HA 0.856 5.383 4.527 -0.000 0.000 0.318 240 F C -0.727 175.066 175.800 -0.012 0.000 1.174 240 F CA -1.274 56.699 58.000 -0.045 0.000 0.918 240 F CB 0.964 39.920 39.000 -0.074 0.000 1.364 240 F HN 0.542 nan 8.300 nan 0.000 0.475 241 S N -0.601 115.254 115.700 0.258 0.000 2.607 241 S HA 0.712 5.182 4.470 -0.000 0.000 0.273 241 S C -0.744 174.005 174.600 0.248 0.000 1.148 241 S CA -0.206 58.076 58.200 0.137 0.000 0.833 241 S CB 1.142 64.360 63.200 0.031 0.000 1.130 241 S HN 1.302 nan 8.310 nan 0.000 0.470 242 T N -0.249 114.402 114.554 0.162 0.000 2.813 242 T HA 0.453 4.803 4.350 -0.000 0.000 0.297 242 T C -0.026 174.769 174.700 0.157 0.000 1.036 242 T CA -0.348 61.850 62.100 0.164 0.000 1.044 242 T CB 0.163 69.122 68.868 0.151 0.000 0.993 242 T HN 0.725 nan 8.240 nan 0.000 0.535 243 N N 0.740 119.533 118.700 0.156 0.000 2.703 243 N HA 0.290 5.030 4.740 -0.000 0.000 0.283 243 N C -1.303 174.287 175.510 0.133 0.000 1.851 243 N CA -0.456 52.670 53.050 0.127 0.000 0.826 243 N CB 0.287 38.827 38.487 0.088 0.000 1.239 243 N HN 0.534 nan 8.380 nan 0.000 0.495 244 V N 0.357 120.382 119.914 0.186 0.000 2.607 244 V HA 0.468 4.588 4.120 -0.000 0.000 0.289 244 V C 0.463 176.624 176.094 0.112 0.000 1.053 244 V CA -0.525 61.872 62.300 0.162 0.000 0.996 244 V CB 1.398 33.361 31.823 0.233 0.000 0.995 244 V HN 0.426 nan 8.190 nan 0.000 0.476 245 S N 4.864 120.609 115.700 0.076 0.000 2.478 245 S HA 0.774 5.244 4.470 -0.000 0.000 0.312 245 S C -0.904 173.715 174.600 0.032 0.000 1.094 245 S CA -0.547 57.684 58.200 0.051 0.000 1.081 245 S CB 0.506 63.772 63.200 0.109 0.000 1.007 245 S HN 0.534 nan 8.310 nan 0.000 0.475 246 I N 4.476 125.002 120.570 -0.074 0.000 2.478 246 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 246 I C -1.179 174.808 176.117 -0.216 0.000 1.042 246 I CA -0.655 60.608 61.300 -0.062 0.000 1.067 246 I CB 1.957 39.927 38.000 -0.050 0.000 1.233 246 I HN 0.658 nan 8.210 nan 0.000 0.431 247 H N 4.167 123.226 119.070 -0.018 0.000 2.495 247 H HA 0.798 5.354 4.556 -0.000 0.000 0.348 247 H C -0.538 174.768 175.328 -0.037 0.000 1.113 247 H CA -0.611 55.424 56.048 -0.021 0.000 1.195 247 H CB 2.026 31.781 29.762 -0.013 0.000 1.521 247 H HN 0.668 nan 8.280 nan 0.000 0.509 248 A N 3.530 126.379 122.820 0.048 0.000 2.343 248 A HA 0.635 4.955 4.320 -0.000 0.000 0.316 248 A C -0.880 176.682 177.584 -0.038 0.000 1.104 248 A CA -0.635 51.391 52.037 -0.018 0.000 0.768 248 A CB 0.595 19.566 19.000 -0.049 0.000 1.213 248 A HN 0.689 nan 8.150 nan 0.000 0.456 249 I N 2.347 122.844 120.570 -0.123 0.000 2.410 249 I HA 0.457 4.627 4.170 -0.000 0.000 0.286 249 I C 0.457 176.306 176.117 -0.447 0.000 1.009 249 I CA -0.472 60.696 61.300 -0.219 0.000 1.111 249 I CB 1.891 39.767 38.000 -0.205 0.000 1.262 249 I HN 0.714 nan 8.210 nan 0.000 0.443 250 A N 5.495 128.143 122.820 -0.286 0.000 2.279 250 A HA 0.333 4.653 4.320 -0.000 0.000 0.306 250 A C 0.622 178.065 177.584 -0.234 0.000 1.300 250 A CA -0.366 51.517 52.037 -0.257 0.000 0.925 250 A CB -0.126 18.872 19.000 -0.003 0.000 1.152 250 A HN 0.753 nan 8.150 nan 0.000 0.544 251 H N 1.455 120.526 119.070 0.001 0.000 2.547 251 H HA 0.016 4.572 4.556 -0.000 0.000 0.272 251 H C -0.072 175.270 175.328 0.023 0.000 0.989 251 H CA 1.291 57.346 56.048 0.013 0.000 1.214 251 H CB 0.240 30.007 29.762 0.007 0.000 1.389 251 H HN 0.908 nan 8.280 nan 0.000 0.577 252 D N -1.316 119.149 120.400 0.108 0.000 2.781 252 D HA 0.077 4.717 4.640 -0.000 0.000 0.295 252 D C -0.013 176.334 176.300 0.079 0.000 1.143 252 D CA -0.685 53.368 54.000 0.088 0.000 1.076 252 D CB 0.472 41.324 40.800 0.086 0.000 1.444 252 D HN -0.264 nan 8.370 nan 0.000 0.567 253 D N -0.606 119.838 120.400 0.073 0.000 2.388 253 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 253 D C -0.093 176.258 176.300 0.084 0.000 1.133 253 D CA -0.049 53.995 54.000 0.073 0.000 0.831 253 D CB 0.434 41.266 40.800 0.053 0.000 0.962 253 D HN 0.194 nan 8.370 nan 0.000 0.502 254 Q N 0.841 120.702 119.800 0.101 0.000 2.352 254 Q HA 0.152 4.492 4.340 -0.000 0.000 0.260 254 Q C 0.377 176.474 176.000 0.162 0.000 0.976 254 Q CA 0.364 56.233 55.803 0.111 0.000 0.881 254 Q CB 0.927 29.729 28.738 0.108 0.000 1.235 254 Q HN -0.016 nan 8.270 nan 0.000 0.419 255 T N 3.436 118.062 114.554 0.120 0.000 2.897 255 T HA 0.426 4.776 4.350 -0.000 0.000 0.294 255 T C -0.305 174.500 174.700 0.174 0.000 1.004 255 T CA -0.145 62.011 62.100 0.092 0.000 1.106 255 T CB 0.102 68.987 68.868 0.028 0.000 0.949 255 T HN 0.453 nan 8.240 nan 0.000 0.520 256 Y N -0.829 119.480 120.300 0.016 0.000 2.615 256 Y HA 0.739 5.288 4.550 -0.000 0.000 0.341 256 Y C -0.396 175.517 175.900 0.021 0.000 1.089 256 Y CA -1.513 56.596 58.100 0.015 0.000 1.049 256 Y CB 0.900 39.355 38.460 -0.009 0.000 1.296 256 Y HN 0.630 nan 8.280 nan 0.000 0.470 257 S N 2.910 118.718 115.700 0.181 0.000 2.621 257 S HA 0.803 5.273 4.470 -0.000 0.000 0.302 257 S C -0.830 173.905 174.600 0.225 0.000 1.093 257 S CA -0.789 57.476 58.200 0.109 0.000 1.017 257 S CB 1.995 65.257 63.200 0.103 0.000 1.077 257 S HN 1.043 nan 8.310 nan 0.000 0.517 258 M N 1.584 121.306 119.600 0.202 0.000 2.484 258 M HA 0.499 4.979 4.480 -0.000 0.000 0.289 258 M C -2.409 174.071 176.300 0.299 0.000 1.206 258 M CA -0.312 55.115 55.300 0.211 0.000 0.892 258 M CB 2.088 34.731 32.600 0.073 0.000 1.712 258 M HN 0.783 nan 8.290 nan 0.000 0.462 259 D N 3.378 123.943 120.400 0.275 0.000 2.863 259 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 259 D C -1.313 175.168 176.300 0.302 0.000 1.211 259 D CA -0.246 53.930 54.000 0.294 0.000 0.888 259 D CB 2.855 43.758 40.800 0.172 0.000 1.483 259 D HN 0.343 nan 8.370 nan 0.000 0.533 260 V N 2.554 122.656 119.914 0.313 0.000 2.328 260 V HA 0.257 4.377 4.120 -0.000 0.000 0.278 260 V C 0.191 176.424 176.094 0.232 0.000 1.021 260 V CA -0.578 61.858 62.300 0.227 0.000 0.838 260 V CB 1.507 33.483 31.823 0.256 0.000 0.999 260 V HN 0.285 nan 8.190 nan 0.000 0.447 261 V N 4.476 124.468 119.914 0.131 0.000 2.459 261 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 261 V C -0.799 175.253 176.094 -0.069 0.000 1.029 261 V CA -0.795 61.571 62.300 0.111 0.000 0.874 261 V CB 1.902 33.799 31.823 0.124 0.000 0.985 261 V HN 0.876 nan 8.190 nan 0.000 0.438 262 W N 5.061 126.406 121.300 0.074 0.000 2.429 262 W HA 0.724 5.384 4.660 -0.000 0.000 0.314 262 W C -0.505 175.959 176.519 -0.092 0.000 1.062 262 W CA -0.327 57.035 57.345 0.029 0.000 1.211 262 W CB 1.393 30.864 29.460 0.018 0.000 1.305 262 W HN 0.324 nan 8.180 nan 0.000 0.476 263 L N 3.818 125.097 121.223 0.094 0.000 2.346 263 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 263 L C -0.053 176.696 176.870 -0.202 0.000 1.007 263 L CA -1.310 53.404 54.840 -0.211 0.000 0.818 263 L CB 1.990 43.786 42.059 -0.439 0.000 1.284 263 L HN 0.335 nan 8.230 nan 0.000 0.424 264 R N 1.889 122.089 120.500 -0.499 0.000 2.534 264 R HA 0.635 4.975 4.340 -0.000 0.000 0.301 264 R C -1.841 174.046 176.300 -0.689 0.000 0.961 264 R CA -0.413 55.324 56.100 -0.605 0.000 0.871 264 R CB 1.302 31.254 30.300 -0.581 0.000 1.170 264 R HN 0.370 nan 8.270 nan 0.000 0.446 265 F N 1.834 121.662 119.950 -0.203 0.000 2.520 265 F HA 0.240 4.767 4.527 -0.000 0.000 0.322 265 F C 0.152 175.904 175.800 -0.080 0.000 1.103 265 F CA -0.854 57.088 58.000 -0.096 0.000 0.926 265 F CB 1.860 40.825 39.000 -0.058 0.000 1.154 265 F HN 0.559 nan 8.300 nan 0.000 0.453 266 D N 1.804 122.271 120.400 0.111 0.000 2.424 266 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 266 D C -1.012 175.335 176.300 0.078 0.000 1.134 266 D CA 0.115 54.156 54.000 0.069 0.000 0.881 266 D CB 0.977 41.804 40.800 0.046 0.000 1.191 266 D HN 0.236 nan 8.370 nan 0.000 0.445 267 V N 5.765 125.712 119.914 0.056 0.000 2.284 267 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 267 V C -1.963 174.143 176.094 0.019 0.000 1.023 267 V CA -1.463 60.855 62.300 0.030 0.000 0.808 267 V CB 0.812 32.648 31.823 0.021 0.000 1.035 267 V HN 0.663 nan 8.190 nan 0.000 0.445 268 P HA 0.131 nan 4.420 nan 0.000 0.267 268 P C 1.241 178.544 177.300 0.005 0.000 1.200 268 P CA 0.187 63.293 63.100 0.010 0.000 0.772 268 P CB 0.652 32.356 31.700 0.007 0.000 0.855 269 T N 0.064 114.622 114.554 0.008 0.000 2.788 269 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 269 T C 1.589 176.291 174.700 0.004 0.000 1.044 269 T CA 2.010 64.114 62.100 0.006 0.000 1.139 269 T CB -0.587 68.287 68.868 0.009 0.000 0.867 269 T HN 0.576 nan 8.240 nan 0.000 0.454 270 S N -0.124 115.578 115.700 0.004 0.000 2.561 270 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 270 S C 0.939 175.539 174.600 -0.000 0.000 0.977 270 S CA -0.306 57.896 58.200 0.003 0.000 0.926 270 S CB -0.866 62.337 63.200 0.004 0.000 0.769 270 S HN 0.421 nan 8.310 nan 0.000 0.533 271 c N 2.307 120.904 118.600 -0.005 0.000 2.593 271 c HA 0.697 5.267 4.570 -0.000 0.000 0.409 271 c C 1.983 176.064 174.090 -0.014 0.000 1.304 271 c CA -0.134 56.188 56.329 -0.011 0.000 2.007 271 c CB 0.109 42.607 42.510 -0.020 0.000 2.614 271 c HN 0.641 nan 8.230 nan 0.000 0.585 272 A N 2.753 125.568 122.820 -0.009 0.000 1.970 272 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 272 A C 0.706 178.279 177.584 -0.018 0.000 1.170 272 A CA 1.068 53.102 52.037 -0.006 0.000 0.645 272 A CB -0.011 18.991 19.000 0.003 0.000 0.816 272 A HN 0.962 nan 8.150 nan 0.000 0.447 273 E N -2.144 118.039 120.200 -0.027 0.000 2.416 273 E HA 0.491 4.841 4.350 -0.000 0.000 0.280 273 E C -1.469 175.100 176.600 -0.050 0.000 1.055 273 E CA -1.018 55.355 56.400 -0.045 0.000 0.825 273 E CB 0.437 30.123 29.700 -0.022 0.000 1.312 273 E HN -0.043 nan 8.360 nan 0.000 0.452 274 M N 1.343 120.901 119.600 -0.070 0.000 2.367 274 M HA 0.435 4.915 4.480 -0.000 0.000 0.339 274 M C -0.358 175.895 176.300 -0.078 0.000 1.177 274 M CA -0.317 54.933 55.300 -0.083 0.000 1.068 274 M CB 1.042 33.585 32.600 -0.095 0.000 1.602 274 M HN 0.520 nan 8.290 nan 0.000 0.457 275 R N 2.567 123.008 120.500 -0.097 0.000 2.393 275 R HA 0.641 4.981 4.340 -0.000 0.000 0.315 275 R C -0.885 175.339 176.300 -0.127 0.000 0.952 275 R CA -0.580 55.494 56.100 -0.043 0.000 0.842 275 R CB 1.630 31.978 30.300 0.080 0.000 1.163 275 R HN 0.634 nan 8.270 nan 0.000 0.450 276 I N 3.974 124.498 120.570 -0.077 0.000 2.304 276 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 276 I C -0.451 175.717 176.117 0.085 0.000 1.018 276 I CA -0.709 60.508 61.300 -0.137 0.000 1.260 276 I CB 0.581 38.483 38.000 -0.163 0.000 1.390 276 I HN 0.368 nan 8.210 nan 0.000 0.475 277 Y N 6.027 126.226 120.300 -0.169 0.000 2.627 277 Y HA 0.069 4.619 4.550 -0.000 0.000 0.347 277 Y C 1.433 177.243 175.900 -0.150 0.000 1.099 277 Y CA -0.636 57.400 58.100 -0.107 0.000 1.408 277 Y CB -0.151 38.265 38.460 -0.074 0.000 1.247 277 Y HN 0.642 nan 8.280 nan 0.000 0.506 278 E N 1.649 121.868 120.200 0.031 0.000 2.049 278 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 278 E C 1.967 178.579 176.600 0.018 0.000 1.007 278 E CA 2.148 58.520 56.400 -0.046 0.000 0.809 278 E CB 0.311 30.125 29.700 0.189 0.000 0.749 278 E HN 0.640 nan 8.360 nan 0.000 0.450 279 S N -0.263 115.488 115.700 0.086 0.000 2.399 279 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 279 S C 2.253 176.739 174.600 -0.191 0.000 1.022 279 S CA 1.179 59.431 58.200 0.087 0.000 0.983 279 S CB -0.751 62.525 63.200 0.126 0.000 0.803 279 S HN 0.429 nan 8.310 nan 0.000 0.480 280 c N 1.426 119.972 118.600 -0.091 0.000 2.432 280 c HA 0.193 4.763 4.570 -0.000 0.000 0.280 280 c C 2.577 176.552 174.090 -0.191 0.000 1.353 280 c CA 0.307 56.565 56.329 -0.118 0.000 1.766 280 c CB -1.633 40.948 42.510 0.117 0.000 1.924 280 c HN 0.621 nan 8.230 nan 0.000 0.509 281 L N -0.766 120.322 121.223 -0.226 0.000 2.127 281 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 281 L C 2.078 178.767 176.870 -0.301 0.000 1.089 281 L CA 1.729 56.424 54.840 -0.242 0.000 0.757 281 L CB -0.666 40.965 42.059 -0.713 0.000 0.899 281 L HN 0.403 nan 8.230 nan 0.000 0.434 282 Y N -1.185 118.978 120.300 -0.228 0.000 2.519 282 Y HA -0.027 4.523 4.550 -0.000 0.000 0.287 282 Y C 1.214 177.087 175.900 -0.044 0.000 1.128 282 Y CA 0.314 58.343 58.100 -0.118 0.000 1.282 282 Y CB -0.010 38.391 38.460 -0.098 0.000 1.027 282 Y HN 0.312 nan 8.280 nan 0.000 0.551 283 H N -2.502 116.667 119.070 0.165 0.000 2.600 283 H HA 0.253 4.809 4.556 0.000 0.000 0.224 283 H C -2.658 172.659 175.328 -0.019 0.000 1.413 283 H CA -1.849 54.246 56.048 0.077 0.000 1.401 283 H CB 0.429 30.242 29.762 0.086 0.000 1.772 283 H HN 0.073 nan 8.280 nan 0.000 0.528 284 P HA -0.116 nan 4.420 nan 0.000 0.236 284 P C 0.802 177.999 177.300 -0.172 0.000 1.172 284 P CA 0.769 63.718 63.100 -0.251 0.000 0.759 284 P CB 0.360 31.581 31.700 -0.798 0.000 0.843 285 Q N -0.782 118.976 119.800 -0.070 0.000 2.282 285 Q HA 0.221 4.561 4.340 -0.000 0.000 0.206 285 Q C 0.929 176.924 176.000 -0.008 0.000 0.878 285 Q CA -0.189 55.581 55.803 -0.055 0.000 0.944 285 Q CB 0.363 29.073 28.738 -0.046 0.000 1.100 285 Q HN 0.403 nan 8.270 nan 0.000 0.509 286 L N 1.536 122.781 121.223 0.036 0.000 2.452 286 L HA 0.053 4.393 4.340 -0.000 0.000 0.267 286 L C -1.270 175.612 176.870 0.020 0.000 1.188 286 L CA -1.379 53.471 54.840 0.018 0.000 0.821 286 L CB 0.169 42.234 42.059 0.010 0.000 1.102 286 L HN -0.117 nan 8.230 nan 0.000 0.470 287 P HA -0.206 nan 4.420 nan 0.000 0.216 287 P C 0.822 178.142 177.300 0.032 0.000 1.157 287 P CA 1.338 64.445 63.100 0.011 0.000 0.880 287 P CB 0.226 31.927 31.700 0.001 0.000 0.791 288 E N -1.553 118.673 120.200 0.044 0.000 2.338 288 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 288 E C 1.734 178.417 176.600 0.138 0.000 1.007 288 E CA 0.890 57.336 56.400 0.078 0.000 0.849 288 E CB -1.144 28.591 29.700 0.059 0.000 0.774 288 E HN 0.316 nan 8.360 nan 0.000 0.506 289 c N -0.193 118.481 118.600 0.123 0.000 2.527 289 c HA 0.209 4.779 4.570 -0.000 0.000 0.280 289 c C 2.303 176.423 174.090 0.049 0.000 1.353 289 c CA -0.198 56.211 56.329 0.133 0.000 1.749 289 c CB -0.603 41.987 42.510 0.133 0.000 2.088 289 c HN 0.386 nan 8.230 nan 0.000 0.508 290 L N 0.506 121.743 121.223 0.023 0.000 2.156 290 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 290 L C 0.991 177.866 176.870 0.008 0.000 1.095 290 L CA 1.202 56.039 54.840 -0.006 0.000 0.770 290 L CB -0.223 41.827 42.059 -0.016 0.000 0.914 290 L HN 0.187 nan 8.230 nan 0.000 0.439 291 S N 0.290 116.006 115.700 0.027 0.000 2.078 291 S HA 0.267 4.737 4.470 -0.000 0.000 0.168 291 S C -2.297 172.337 174.600 0.056 0.000 1.542 291 S CA -0.997 57.220 58.200 0.029 0.000 1.223 291 S CB 0.521 63.737 63.200 0.025 0.000 1.152 291 S HN 0.050 nan 8.310 nan 0.000 0.452 292 P HA 0.097 nan 4.420 nan 0.000 0.264 292 P C 0.769 178.135 177.300 0.110 0.000 1.193 292 P CA 0.005 63.166 63.100 0.101 0.000 0.763 292 P CB 0.897 32.489 31.700 -0.180 0.000 0.810 293 A N 3.789 126.736 122.820 0.211 0.000 1.978 293 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 293 A C 1.453 179.103 177.584 0.110 0.000 1.170 293 A CA 1.502 53.622 52.037 0.138 0.000 0.636 293 A CB -0.695 18.382 19.000 0.129 0.000 0.810 293 A HN 0.538 nan 8.150 nan 0.000 0.448 294 D N -0.283 120.201 120.400 0.140 0.000 2.370 294 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 294 D C 1.730 178.023 176.300 -0.012 0.000 1.143 294 D CA 0.695 54.733 54.000 0.063 0.000 0.834 294 D CB 0.073 40.927 40.800 0.090 0.000 0.944 294 D HN 0.408 nan 8.370 nan 0.000 0.504 295 A N 2.760 125.575 122.820 -0.009 0.000 1.616 295 A HA -0.273 4.047 4.320 -0.000 0.000 0.338 295 A C -0.042 177.523 177.584 -0.033 0.000 4.110 295 A CA 2.446 54.469 52.037 -0.023 0.000 0.983 295 A CB -2.265 16.736 19.000 0.002 0.000 0.701 295 A HN 0.327 nan 8.150 nan 0.000 0.513 296 P HA 0.061 nan 4.420 nan 0.000 0.227 296 P C 0.560 177.845 177.300 -0.025 0.000 1.161 296 P CA 1.431 64.523 63.100 -0.012 0.000 0.788 296 P CB -0.283 31.415 31.700 -0.003 0.000 0.822 297 c N 0.220 118.792 118.600 -0.046 0.000 2.548 297 c HA 0.736 5.306 4.570 -0.000 0.000 0.297 297 c C 0.911 174.921 174.090 -0.133 0.000 1.422 297 c CA -0.748 55.543 56.329 -0.065 0.000 1.785 297 c CB -1.261 41.224 42.510 -0.042 0.000 2.593 297 c HN 0.211 nan 8.230 nan 0.000 0.545 298 A N 0.670 123.369 122.820 -0.202 0.000 2.355 298 A HA 0.845 5.165 4.320 -0.000 0.000 0.317 298 A C -0.358 176.945 177.584 -0.469 0.000 1.094 298 A CA -0.164 51.630 52.037 -0.404 0.000 0.764 298 A CB 0.738 19.369 19.000 -0.613 0.000 1.230 298 A HN 0.632 nan 8.150 nan 0.000 0.448 299 A N 1.660 124.085 122.820 -0.658 0.000 2.322 299 A HA 0.595 4.915 4.320 -0.000 0.000 0.327 299 A C 0.662 177.870 177.584 -0.628 0.000 1.394 299 A CA 0.185 51.595 52.037 -1.044 0.000 0.921 299 A CB -0.147 17.974 19.000 -1.466 0.000 1.153 299 A HN 1.855 nan 8.150 nan 0.000 0.523 300 S N 0.272 115.778 115.700 -0.323 0.000 2.733 300 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 300 S C 0.298 174.931 174.600 0.054 0.000 1.062 300 S CA 0.542 58.662 58.200 -0.134 0.000 1.256 300 S CB 0.202 63.243 63.200 -0.266 0.000 1.187 300 S HN 1.087 nan 8.310 nan 0.000 0.666 301 T N 0.860 115.536 114.554 0.203 0.000 2.749 301 T HA 0.615 4.965 4.350 -0.000 0.000 0.310 301 T C -2.418 172.510 174.700 0.379 0.000 1.496 301 T CA -0.496 61.628 62.100 0.040 0.000 1.006 301 T CB 1.158 69.966 68.868 -0.101 0.000 1.457 301 T HN 0.752 nan 8.240 nan 0.000 0.497 302 W N 0.216 121.570 121.300 0.090 0.000 3.005 302 W HA 0.655 5.315 4.660 0.000 0.000 0.343 302 W C 0.274 176.789 176.519 -0.007 0.000 1.243 302 W CA -0.177 57.180 57.345 0.019 0.000 1.186 302 W CB 0.121 29.555 29.460 -0.043 0.000 1.453 302 W HN 0.800 nan 8.180 nan 0.000 0.575 303 T N -2.736 111.927 114.554 0.183 0.000 3.447 303 T HA 0.295 4.645 4.350 -0.000 0.000 0.218 303 T C 0.491 175.282 174.700 0.153 0.000 0.972 303 T CA 0.442 62.595 62.100 0.087 0.000 1.264 303 T CB -0.689 68.199 68.868 0.033 0.000 1.284 303 T HN 0.397 nan 8.240 nan 0.000 0.361 304 S N 1.660 117.415 115.700 0.091 0.000 2.576 304 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 304 S C -0.210 174.426 174.600 0.060 0.000 1.339 304 S CA -0.535 57.700 58.200 0.058 0.000 1.039 304 S CB 0.389 63.593 63.200 0.007 0.000 0.902 304 S HN 0.348 nan 8.310 nan 0.000 0.516 305 R N 1.528 122.055 120.500 0.046 0.000 2.338 305 R HA 0.298 4.638 4.340 -0.000 0.000 0.317 305 R C 0.808 177.112 176.300 0.006 0.000 0.968 305 R CA -0.694 55.409 56.100 0.006 0.000 0.849 305 R CB 0.854 31.182 30.300 0.047 0.000 1.128 305 R HN 0.479 nan 8.270 nan 0.000 0.448 306 L N 2.455 123.667 121.223 -0.018 0.000 2.042 306 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 306 L C 0.154 177.024 176.870 -0.001 0.000 1.076 306 L CA 1.948 56.776 54.840 -0.020 0.000 0.749 306 L CB 0.045 42.095 42.059 -0.015 0.000 0.893 306 L HN 0.775 nan 8.230 nan 0.000 0.432 307 A N -2.207 120.672 122.820 0.098 0.000 2.604 307 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 307 A C -1.574 176.261 177.584 0.418 0.000 1.067 307 A CA -0.402 51.746 52.037 0.186 0.000 0.683 307 A CB 1.460 20.333 19.000 -0.211 0.000 1.281 307 A HN -0.125 nan 8.150 nan 0.000 0.407 308 V N 1.245 121.498 119.914 0.565 0.000 2.711 308 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 308 V C -0.275 176.067 176.094 0.414 0.000 1.097 308 V CA -0.500 62.080 62.300 0.466 0.000 0.906 308 V CB 1.919 33.916 31.823 0.289 0.000 1.015 308 V HN 0.926 nan 8.190 nan 0.000 0.427 309 R N 2.295 122.954 120.500 0.265 0.000 2.343 309 R HA 0.707 5.047 4.340 -0.000 0.000 0.320 309 R C -0.557 175.720 176.300 -0.038 0.000 0.956 309 R CA -0.100 55.937 56.100 -0.105 0.000 0.836 309 R CB 1.580 31.680 30.300 -0.333 0.000 1.151 309 R HN 0.802 nan 8.270 nan 0.000 0.450 310 S N 2.765 118.354 115.700 -0.185 0.000 2.593 310 S HA 0.539 5.009 4.470 -0.000 0.000 0.297 310 S C -1.431 172.965 174.600 -0.341 0.000 1.112 310 S CA -0.466 57.693 58.200 -0.068 0.000 1.043 310 S CB 0.981 64.194 63.200 0.022 0.000 1.054 310 S HN 0.404 nan 8.310 nan 0.000 0.516 311 Y N 0.166 120.453 120.300 -0.021 0.000 2.477 311 Y HA 0.712 5.261 4.550 -0.000 0.000 0.347 311 Y C 0.033 175.892 175.900 -0.068 0.000 0.981 311 Y CA -0.993 57.073 58.100 -0.057 0.000 1.033 311 Y CB 1.705 40.129 38.460 -0.062 0.000 1.245 311 Y HN 0.801 nan 8.280 nan 0.000 0.455 312 A N 0.564 123.405 122.820 0.035 0.000 2.475 312 A HA 0.680 5.000 4.320 -0.000 0.000 0.301 312 A C 0.523 178.068 177.584 -0.065 0.000 1.059 312 A CA -0.445 51.581 52.037 -0.017 0.000 0.710 312 A CB 1.096 20.088 19.000 -0.012 0.000 1.288 312 A HN 1.636 nan 8.150 nan 0.000 0.408 313 G N -0.218 108.528 108.800 -0.090 0.000 2.198 313 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 313 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 313 G C 0.421 175.214 174.900 -0.178 0.000 1.025 313 G CA 0.260 45.300 45.100 -0.101 0.000 0.769 313 G HN 1.233 nan 8.290 nan 0.000 0.507 314 c N 0.678 119.067 118.600 -0.352 0.000 2.657 314 c HA 0.813 5.383 4.570 -0.000 0.000 0.404 314 c C 1.111 174.871 174.090 -0.549 0.000 1.291 314 c CA 0.489 56.471 56.329 -0.577 0.000 2.218 314 c CB 0.768 42.589 42.510 -1.149 0.000 2.687 314 c HN 1.488 nan 8.230 nan 0.000 0.634 315 S N 1.307 116.845 115.700 -0.269 0.000 2.636 315 S HA 0.396 4.866 4.470 -0.000 0.000 0.266 315 S C 0.269 174.928 174.600 0.099 0.000 1.147 315 S CA -0.806 57.404 58.200 0.017 0.000 0.815 315 S CB 0.786 63.991 63.200 0.009 0.000 1.119 315 S HN 0.766 nan 8.310 nan 0.000 0.470 316 R N 0.125 120.698 120.500 0.121 0.000 2.127 316 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 316 R C 1.974 178.302 176.300 0.047 0.000 1.134 316 R CA 2.315 58.464 56.100 0.081 0.000 0.975 316 R CB -0.844 29.493 30.300 0.062 0.000 0.865 316 R HN 0.894 nan 8.270 nan 0.000 0.447 317 T N -3.273 111.302 114.554 0.034 0.000 3.057 317 T HA 0.020 4.370 4.350 -0.000 0.000 0.254 317 T C 0.640 175.343 174.700 0.005 0.000 1.094 317 T CA 0.266 62.377 62.100 0.018 0.000 1.088 317 T CB 0.104 68.981 68.868 0.016 0.000 0.934 317 T HN 0.053 nan 8.240 nan 0.000 0.497 318 N N 2.851 121.547 118.700 -0.007 0.000 2.813 318 N HA 0.354 5.094 4.740 -0.000 0.000 0.282 318 N C -3.034 172.452 175.510 -0.040 0.000 1.748 318 N CA -2.167 50.867 53.050 -0.026 0.000 0.860 318 N CB 1.224 39.685 38.487 -0.043 0.000 1.204 318 N HN 0.193 nan 8.380 nan 0.000 0.490 319 P HA 0.155 nan 4.420 nan 0.000 0.268 319 P C -1.909 175.386 177.300 -0.008 0.000 1.205 319 P CA -0.725 62.377 63.100 0.003 0.000 0.771 319 P CB 0.960 32.672 31.700 0.020 0.000 0.858 320 P HA -0.254 nan 4.420 nan 0.000 0.236 320 P C -1.327 176.025 177.300 0.086 0.000 1.128 320 P CA 3.066 66.123 63.100 -0.073 0.000 0.971 320 P CB -1.827 29.773 31.700 -0.167 0.000 0.766 321 P HA -0.063 nan 4.420 nan 0.000 0.215 321 P C 1.382 178.729 177.300 0.078 0.000 1.157 321 P CA 1.538 64.699 63.100 0.102 0.000 0.859 321 P CB -0.318 31.406 31.700 0.040 0.000 0.786 322 R N -0.388 120.135 120.500 0.038 0.000 2.193 322 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 322 R C 1.623 177.927 176.300 0.007 0.000 1.110 322 R CA 1.557 57.663 56.100 0.011 0.000 0.988 322 R CB -1.051 29.247 30.300 -0.002 0.000 0.871 322 R HN 0.345 nan 8.270 nan 0.000 0.458 323 c N -0.624 118.000 118.600 0.040 0.000 2.614 323 c HA 0.333 4.903 4.570 -0.000 0.000 0.299 323 c C 0.680 174.797 174.090 0.046 0.000 1.293 323 c CA -1.147 55.196 56.329 0.024 0.000 1.713 323 c CB -0.972 41.521 42.510 -0.029 0.000 1.890 323 c HN -0.001 nan 8.230 nan 0.000 0.602 324 S N 0.852 116.554 115.700 0.004 0.000 2.552 324 S HA 0.437 4.907 4.470 -0.000 0.000 0.289 324 S C 1.017 175.476 174.600 -0.235 0.000 1.304 324 S CA 0.625 58.663 58.200 -0.271 0.000 1.063 324 S CB 0.938 63.978 63.200 -0.268 0.000 0.848 324 S HN 0.889 nan 8.310 nan 0.000 0.499 325 A N 3.616 126.251 122.820 -0.308 0.000 1.935 325 A HA 0.390 4.710 4.320 -0.000 0.000 0.202 325 A C 0.237 177.696 177.584 -0.208 0.000 1.772 325 A CA -0.173 51.748 52.037 -0.193 0.000 1.013 325 A CB 0.333 19.261 19.000 -0.119 0.000 1.077 325 A HN 0.710 nan 8.150 nan 0.000 0.565 326 E N -1.368 118.686 120.200 -0.243 0.000 2.392 326 E HA 0.702 5.052 4.350 -0.000 0.000 0.269 326 E C -1.197 175.192 176.600 -0.351 0.000 0.924 326 E CA -0.787 55.460 56.400 -0.255 0.000 0.784 326 E CB 2.290 31.926 29.700 -0.107 0.000 1.292 326 E HN 0.553 nan 8.360 nan 0.000 0.447 327 A N 1.695 124.224 122.820 -0.485 0.000 2.488 327 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 327 A C -1.546 175.749 177.584 -0.482 0.000 1.045 327 A CA -0.669 51.117 52.037 -0.418 0.000 0.703 327 A CB 1.178 19.862 19.000 -0.527 0.000 1.271 327 A HN 0.602 nan 8.150 nan 0.000 0.400 328 H N 1.274 120.459 119.070 0.192 0.000 2.768 328 H HA 0.743 5.299 4.556 0.000 0.000 0.371 328 H C -0.990 174.536 175.328 0.330 0.000 1.151 328 H CA -0.556 55.617 56.048 0.209 0.000 1.165 328 H CB 2.178 32.014 29.762 0.124 0.000 1.722 328 H HN 0.790 nan 8.280 nan 0.000 0.543 329 M N 1.778 121.556 119.600 0.296 0.000 2.365 329 M HA 0.253 4.733 4.480 -0.000 0.000 0.287 329 M C -1.311 175.012 176.300 0.038 0.000 1.154 329 M CA -0.492 54.872 55.300 0.108 0.000 0.941 329 M CB 2.567 35.145 32.600 -0.037 0.000 1.704 329 M HN 0.551 nan 8.290 nan 0.000 0.479 330 E N 4.845 125.037 120.200 -0.013 0.000 2.398 330 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 330 E C -2.293 174.282 176.600 -0.041 0.000 1.046 330 E CA -1.519 54.871 56.400 -0.016 0.000 0.908 330 E CB 0.259 29.944 29.700 -0.025 0.000 0.963 330 E HN 0.397 nan 8.360 nan 0.000 0.431 331 P HA 0.054 nan 4.420 nan 0.000 0.274 331 P C -0.903 176.376 177.300 -0.035 0.000 1.291 331 P CA 0.115 63.197 63.100 -0.030 0.000 0.815 331 P CB 0.360 32.052 31.700 -0.015 0.000 0.897 332 V N 6.644 126.527 119.914 -0.052 0.000 2.482 332 V HA 0.259 4.379 4.120 -0.000 0.000 0.295 332 V C -2.269 173.821 176.094 -0.008 0.000 1.026 332 V CA -2.163 60.123 62.300 -0.024 0.000 0.856 332 V CB 1.962 33.767 31.823 -0.031 0.000 1.001 332 V HN 0.356 nan 8.190 nan 0.000 0.424 333 P HA 0.170 nan 4.420 nan 0.000 0.258 333 P C 1.073 178.435 177.300 0.104 0.000 1.172 333 P CA 1.628 64.749 63.100 0.036 0.000 0.762 333 P CB 0.403 32.116 31.700 0.022 0.000 0.764 334 G N 1.757 110.553 108.800 -0.006 0.000 2.184 334 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 334 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 334 G C -0.144 174.563 174.900 -0.322 0.000 0.975 334 G CA -0.014 45.031 45.100 -0.091 0.000 0.642 334 G HN 0.579 nan 8.290 nan 0.000 0.536 335 L N 0.886 121.904 121.223 -0.341 0.000 2.325 335 L HA 0.899 5.239 4.340 -0.000 0.000 0.279 335 L C 0.184 176.771 176.870 -0.472 0.000 1.054 335 L CA 0.256 54.732 54.840 -0.606 0.000 0.804 335 L CB 1.617 43.334 42.059 -0.570 0.000 1.200 335 L HN 1.309 nan 8.230 nan 0.000 0.436 336 A N 3.123 125.607 122.820 -0.560 0.000 2.586 336 A HA 0.479 4.799 4.320 -0.000 0.000 0.291 336 A C -2.165 175.207 177.584 -0.354 0.000 1.062 336 A CA -0.709 51.105 52.037 -0.372 0.000 0.666 336 A CB 0.131 19.000 19.000 -0.218 0.000 1.281 336 A HN 0.679 nan 8.150 nan 0.000 0.421 337 W N 1.278 122.456 121.300 -0.202 0.000 2.316 337 W HA 0.431 5.090 4.660 -0.000 0.000 0.311 337 W C 1.284 177.725 176.519 -0.130 0.000 1.217 337 W CA -0.146 57.106 57.345 -0.155 0.000 1.199 337 W CB 1.186 30.587 29.460 -0.098 0.000 1.202 337 W HN 0.764 nan 8.180 nan 0.000 0.528 338 Q N 3.520 123.419 119.800 0.164 0.000 2.380 338 Q HA 0.421 4.761 4.340 -0.000 0.000 0.254 338 Q C 0.435 176.471 176.000 0.060 0.000 0.927 338 Q CA 0.085 55.927 55.803 0.066 0.000 0.950 338 Q CB -0.365 28.396 28.738 0.038 0.000 1.206 338 Q HN 0.514 nan 8.270 nan 0.000 0.414 339 A N 0.456 123.313 122.820 0.061 0.000 1.638 339 A HA 0.056 4.376 4.320 -0.000 0.000 0.352 339 A C 0.981 178.553 177.584 -0.021 0.000 0.754 339 A CA 0.298 52.335 52.037 -0.000 0.000 0.472 339 A CB -1.691 17.304 19.000 -0.008 0.000 2.090 339 A HN 1.954 nan 8.150 nan 0.000 0.281 340 A N 0.669 123.441 122.820 -0.080 0.000 2.748 340 A HA 0.154 4.474 4.320 -0.000 0.000 0.297 340 A C 1.024 178.586 177.584 -0.037 0.000 1.508 340 A CA 2.247 54.233 52.037 -0.084 0.000 0.799 340 A CB -1.994 16.974 19.000 -0.052 0.000 1.011 340 A HN 2.849 nan 8.150 nan 0.000 0.500 341 S N -2.113 113.576 115.700 -0.018 0.000 2.588 341 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 341 S C 0.875 175.579 174.600 0.173 0.000 1.130 341 S CA 0.101 58.350 58.200 0.081 0.000 0.855 341 S CB 1.899 65.171 63.200 0.120 0.000 1.116 341 S HN 1.548 nan 8.310 nan 0.000 0.472 342 V N 0.811 120.895 119.914 0.282 0.000 3.608 342 V HA 0.380 4.500 4.120 -0.000 0.000 0.269 342 V C 0.628 177.198 176.094 0.795 0.000 1.245 342 V CA -0.103 62.528 62.300 0.552 0.000 1.138 342 V CB -0.997 31.069 31.823 0.404 0.000 0.841 342 V HN 0.645 nan 8.190 nan 0.000 0.451 343 N N 1.460 120.449 118.700 0.481 0.000 2.503 343 N HA 0.481 5.221 4.740 -0.000 0.000 0.267 343 N C -0.594 174.951 175.510 0.059 0.000 1.214 343 N CA -0.157 53.083 53.050 0.316 0.000 0.959 343 N CB 1.744 40.348 38.487 0.195 0.000 1.142 343 N HN 0.317 nan 8.380 nan 0.000 0.455 344 L N 1.028 122.071 121.223 -0.300 0.000 2.322 344 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 344 L C 0.535 177.127 176.870 -0.464 0.000 1.036 344 L CA -0.406 54.051 54.840 -0.638 0.000 0.807 344 L CB 1.165 42.589 42.059 -1.058 0.000 1.226 344 L HN 0.347 nan 8.230 nan 0.000 0.433 345 E N 1.931 121.778 120.200 -0.589 0.000 2.187 345 E HA 0.465 4.815 4.350 -0.000 0.000 0.268 345 E C -1.630 174.484 176.600 -0.811 0.000 0.896 345 E CA -0.632 55.475 56.400 -0.487 0.000 0.766 345 E CB 1.561 31.082 29.700 -0.299 0.000 1.142 345 E HN 0.246 nan 8.360 nan 0.000 0.408 346 F N 2.771 122.196 119.950 -0.875 0.000 2.402 346 F HA 0.439 4.966 4.527 -0.000 0.000 0.355 346 F C 0.012 175.359 175.800 -0.754 0.000 1.123 346 F CA -0.869 56.520 58.000 -1.018 0.000 1.021 346 F CB 1.152 39.187 39.000 -1.608 0.000 1.160 346 F HN 0.172 nan 8.300 nan 0.000 0.451 347 R N 1.233 121.513 120.500 -0.368 0.000 2.346 347 R HA 0.349 4.689 4.340 -0.000 0.000 0.311 347 R C -0.414 175.815 176.300 -0.119 0.000 0.983 347 R CA -0.799 55.176 56.100 -0.209 0.000 0.880 347 R CB 0.412 30.617 30.300 -0.158 0.000 1.100 347 R HN 0.562 nan 8.270 nan 0.000 0.453 348 D N 1.614 121.980 120.400 -0.057 0.000 2.697 348 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 348 D C -0.774 175.562 176.300 0.061 0.000 1.167 348 D CA 0.826 54.835 54.000 0.016 0.000 0.656 348 D CB -0.489 40.326 40.800 0.024 0.000 1.025 348 D HN 0.740 nan 8.370 nan 0.000 0.419 349 A N 0.535 123.357 122.820 0.003 0.000 2.587 349 A HA 0.421 4.741 4.320 -0.000 0.000 0.233 349 A C 0.901 178.652 177.584 0.277 0.000 1.049 349 A CA 0.811 52.864 52.037 0.026 0.000 0.754 349 A CB 0.359 19.088 19.000 -0.451 0.000 0.977 349 A HN 0.976 nan 8.150 nan 0.000 0.509 350 S N 1.370 117.332 115.700 0.437 0.000 2.661 350 S HA 0.708 5.178 4.470 -0.000 0.000 0.285 350 S C -2.485 172.340 174.600 0.375 0.000 1.138 350 S CA -1.124 57.268 58.200 0.319 0.000 0.855 350 S CB 1.545 64.812 63.200 0.113 0.000 1.136 350 S HN 0.244 nan 8.310 nan 0.000 0.484 351 P HA -0.183 nan 4.420 nan 0.000 0.218 351 P C 1.495 178.890 177.300 0.158 0.000 1.146 351 P CA 1.610 64.831 63.100 0.202 0.000 0.813 351 P CB -0.154 31.604 31.700 0.096 0.000 0.778 352 Q N -1.494 118.321 119.800 0.025 0.000 2.291 352 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 352 Q C 1.269 177.263 176.000 -0.011 0.000 0.976 352 Q CA 1.328 57.094 55.803 -0.061 0.000 0.875 352 Q CB -0.855 27.763 28.738 -0.200 0.000 0.927 352 Q HN 0.408 nan 8.270 nan 0.000 0.450 353 H N 0.471 119.704 119.070 0.273 0.000 2.551 353 H HA 0.248 4.804 4.556 0.000 0.000 0.266 353 H C 0.280 175.874 175.328 0.444 0.000 0.964 353 H CA 0.304 56.558 56.048 0.344 0.000 1.180 353 H CB 0.392 30.297 29.762 0.237 0.000 1.408 353 H HN 0.155 nan 8.280 nan 0.000 0.563 354 S N 0.464 116.473 115.700 0.515 0.000 2.549 354 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 354 S C 0.993 175.803 174.600 0.351 0.000 1.320 354 S CA 0.335 58.795 58.200 0.433 0.000 1.058 354 S CB 1.288 64.635 63.200 0.245 0.000 0.882 354 S HN 0.700 nan 8.310 nan 0.000 0.498 355 G N 0.815 109.848 108.800 0.389 0.000 2.315 355 G HA2 0.358 4.318 3.960 -0.000 0.000 0.294 355 G HA3 0.358 4.318 3.960 -0.000 0.000 0.294 355 G C -2.150 172.942 174.900 0.320 0.000 1.300 355 G CA -0.977 44.274 45.100 0.251 0.000 0.843 355 G HN 0.629 nan 8.290 nan 0.000 0.527 356 L N 0.548 121.894 121.223 0.205 0.000 2.264 356 L HA 0.813 5.153 4.340 -0.000 0.000 0.289 356 L C -1.372 175.687 176.870 0.316 0.000 1.044 356 L CA -1.172 53.849 54.840 0.302 0.000 0.807 356 L CB 0.339 42.524 42.059 0.211 0.000 1.192 356 L HN 0.468 nan 8.230 nan 0.000 0.425 357 Y N 5.267 125.792 120.300 0.375 0.000 2.377 357 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 357 Y C -0.575 175.615 175.900 0.482 0.000 1.011 357 Y CA -0.723 57.645 58.100 0.448 0.000 1.093 357 Y CB 1.746 40.494 38.460 0.480 0.000 1.201 357 Y HN 0.420 nan 8.280 nan 0.000 0.455 358 L N 2.857 124.408 121.223 0.546 0.000 2.365 358 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 358 L C -0.969 175.925 176.870 0.041 0.000 1.000 358 L CA -0.535 54.511 54.840 0.344 0.000 0.819 358 L CB 1.893 44.116 42.059 0.273 0.000 1.284 358 L HN 0.773 nan 8.230 nan 0.000 0.418 359 C N 4.389 123.555 119.300 -0.224 0.000 2.281 359 C HA 0.842 5.302 4.460 -0.000 0.000 0.323 359 C C -0.459 174.370 174.990 -0.268 0.000 1.270 359 C CA -0.457 58.134 59.018 -0.711 0.000 1.559 359 C CB 0.159 27.235 27.740 -1.107 0.000 2.239 359 C HN 0.548 nan 8.230 nan 0.000 0.488 360 V N 7.049 126.824 119.914 -0.231 0.000 2.487 360 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 360 V C -0.259 175.787 176.094 -0.080 0.000 1.028 360 V CA -0.491 61.730 62.300 -0.131 0.000 0.860 360 V CB 1.720 33.424 31.823 -0.198 0.000 0.991 360 V HN 0.672 nan 8.190 nan 0.000 0.427 361 V N 5.347 125.203 119.914 -0.097 0.000 2.370 361 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 361 V C -0.897 175.160 176.094 -0.061 0.000 1.023 361 V CA -0.649 61.643 62.300 -0.014 0.000 0.857 361 V CB 1.104 32.918 31.823 -0.016 0.000 0.985 361 V HN 0.722 nan 8.190 nan 0.000 0.443 362 Y N 3.105 123.426 120.300 0.034 0.000 2.387 362 Y HA 0.672 5.222 4.550 -0.000 0.000 0.336 362 Y C 0.099 175.991 175.900 -0.014 0.000 1.067 362 Y CA -0.835 57.297 58.100 0.054 0.000 1.114 362 Y CB 2.055 40.572 38.460 0.094 0.000 1.208 362 Y HN 0.339 nan 8.280 nan 0.000 0.458 363 V N 3.726 123.657 119.914 0.027 0.000 2.443 363 V HA 0.252 4.372 4.120 -0.000 0.000 0.293 363 V C -0.603 175.530 176.094 0.065 0.000 1.021 363 V CA -1.365 60.843 62.300 -0.153 0.000 0.848 363 V CB 1.308 32.606 31.823 -0.874 0.000 0.998 363 V HN 0.937 nan 8.190 nan 0.000 0.424 364 N N 3.985 122.785 118.700 0.165 0.000 2.740 364 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 364 N C 0.255 175.911 175.510 0.244 0.000 1.062 364 N CA 1.231 54.395 53.050 0.191 0.000 0.704 364 N CB -0.827 37.768 38.487 0.180 0.000 0.968 364 N HN 0.983 nan 8.380 nan 0.000 0.547 365 D N -2.677 117.886 120.400 0.271 0.000 3.012 365 D HA -0.254 4.386 4.640 -0.000 0.000 0.222 365 D C -0.061 176.568 176.300 0.549 0.000 1.167 365 D CA 1.410 55.602 54.000 0.320 0.000 0.854 365 D CB -1.403 39.509 40.800 0.187 0.000 1.107 365 D HN 0.790 nan 8.370 nan 0.000 0.421 366 H N -0.250 119.099 119.070 0.465 0.000 2.667 366 H HA 0.536 5.091 4.556 0.000 0.000 0.353 366 H C -0.122 175.423 175.328 0.362 0.000 1.072 366 H CA -0.672 55.627 56.048 0.419 0.000 1.214 366 H CB 0.697 30.667 29.762 0.347 0.000 1.600 366 H HN -0.039 nan 8.280 nan 0.000 0.527 367 I N 5.613 125.928 120.570 -0.425 0.000 2.662 367 I HA -0.076 4.094 4.170 -0.000 0.000 0.285 367 I C 0.953 176.895 176.117 -0.293 0.000 1.161 367 I CA 0.763 61.734 61.300 -0.548 0.000 1.415 367 I CB 0.433 38.045 38.000 -0.646 0.000 1.385 367 I HN 0.756 nan 8.210 nan 0.000 0.552 368 H N 5.077 124.006 119.070 -0.236 0.000 2.740 368 H HA 0.484 5.040 4.556 -0.000 0.000 0.265 368 H C 0.271 175.587 175.328 -0.020 0.000 0.978 368 H CA 0.006 56.003 56.048 -0.085 0.000 1.198 368 H CB 1.111 30.845 29.762 -0.047 0.000 1.467 368 H HN 0.733 nan 8.280 nan 0.000 0.511 369 A N 0.937 123.804 122.820 0.079 0.000 2.599 369 A HA 0.449 4.769 4.320 -0.000 0.000 0.294 369 A C -2.042 175.609 177.584 0.112 0.000 1.055 369 A CA -0.785 51.294 52.037 0.068 0.000 0.683 369 A CB 1.426 20.439 19.000 0.021 0.000 1.278 369 A HN 0.339 nan 8.150 nan 0.000 0.412 370 W N 0.654 121.899 121.300 -0.093 0.000 3.146 370 W HA 0.735 5.395 4.660 0.000 0.000 0.319 370 W C -0.590 175.898 176.519 -0.051 0.000 1.258 370 W CA -0.576 56.695 57.345 -0.123 0.000 1.189 370 W CB 0.930 30.287 29.460 -0.172 0.000 1.412 370 W HN 1.716 nan 8.180 nan 0.000 0.567 371 G N 1.582 110.418 108.800 0.061 0.000 2.677 371 G HA2 0.635 4.595 3.960 -0.000 0.000 0.291 371 G HA3 0.635 4.595 3.960 -0.000 0.000 0.291 371 G C -1.819 173.224 174.900 0.239 0.000 1.435 371 G CA -0.842 44.178 45.100 -0.134 0.000 0.826 371 G HN 1.086 nan 8.290 nan 0.000 0.491 372 H N -1.032 118.106 119.070 0.114 0.000 2.690 372 H HA 0.764 5.320 4.556 0.000 0.000 0.368 372 H C -1.475 173.990 175.328 0.228 0.000 1.150 372 H CA -1.264 54.942 56.048 0.263 0.000 1.174 372 H CB 2.127 32.086 29.762 0.327 0.000 1.684 372 H HN 0.425 nan 8.280 nan 0.000 0.538 373 I N 2.219 122.994 120.570 0.341 0.000 2.512 373 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 373 I C -0.463 175.871 176.117 0.361 0.000 1.069 373 I CA -0.537 60.920 61.300 0.263 0.000 1.056 373 I CB 2.342 40.508 38.000 0.276 0.000 1.229 373 I HN 0.520 nan 8.210 nan 0.000 0.429 374 T N 7.103 121.842 114.554 0.307 0.000 2.723 374 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 374 T C 0.041 174.911 174.700 0.283 0.000 0.925 374 T CA 0.017 62.304 62.100 0.313 0.000 1.030 374 T CB 0.087 69.094 68.868 0.232 0.000 0.905 374 T HN 0.277 nan 8.240 nan 0.000 0.502 375 I N 4.330 125.076 120.570 0.293 0.000 2.328 375 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 375 I C 0.379 176.690 176.117 0.323 0.000 1.012 375 I CA -0.279 61.124 61.300 0.171 0.000 1.195 375 I CB 0.781 38.683 38.000 -0.163 0.000 1.350 375 I HN 0.712 nan 8.210 nan 0.000 0.464 376 S N 2.547 118.385 115.700 0.229 0.000 2.655 376 S HA 0.465 4.935 4.470 -0.000 0.000 0.266 376 S C -0.382 173.841 174.600 -0.628 0.000 1.149 376 S CA -0.933 57.260 58.200 -0.011 0.000 0.818 376 S CB 1.427 64.691 63.200 0.108 0.000 1.130 376 S HN 0.550 nan 8.310 nan 0.000 0.476 377 T N -1.279 112.833 114.554 -0.737 0.000 2.849 377 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 377 T C 1.619 176.163 174.700 -0.260 0.000 1.004 377 T CA -0.240 61.467 62.100 -0.655 0.000 1.021 377 T CB 0.723 69.314 68.868 -0.462 0.000 1.013 377 T HN 1.429 nan 8.240 nan 0.000 0.527 378 A N 1.215 123.912 122.820 -0.205 0.000 1.902 378 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 378 A C 2.628 180.197 177.584 -0.025 0.000 1.181 378 A CA 1.798 53.769 52.037 -0.110 0.000 0.623 378 A CB -1.540 17.390 19.000 -0.117 0.000 0.818 378 A HN 1.251 nan 8.150 nan 0.000 0.443 379 A N -0.964 121.831 122.820 -0.042 0.000 1.969 379 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 379 A C 2.042 179.635 177.584 0.015 0.000 1.169 379 A CA 1.579 53.610 52.037 -0.009 0.000 0.635 379 A CB -0.404 18.583 19.000 -0.020 0.000 0.810 379 A HN 0.670 nan 8.150 nan 0.000 0.445 380 Q N -2.293 117.511 119.800 0.007 0.000 2.398 380 Q HA 0.082 4.422 4.340 -0.000 0.000 0.204 380 Q C -0.080 175.952 176.000 0.053 0.000 0.932 380 Q CA -0.268 55.550 55.803 0.024 0.000 0.916 380 Q CB 0.024 28.769 28.738 0.012 0.000 1.024 380 Q HN 0.728 nan 8.270 nan 0.000 0.504 381 Y N 2.257 122.532 120.300 -0.041 0.000 2.620 381 Y HA -0.037 4.513 4.550 0.000 0.000 0.330 381 Y C -0.343 175.560 175.900 0.005 0.000 1.186 381 Y CA 0.308 58.397 58.100 -0.018 0.000 1.467 381 Y CB 0.421 38.857 38.460 -0.041 0.000 1.262 381 Y HN -0.144 nan 8.280 nan 0.000 0.550 382 R N 4.929 125.005 120.500 -0.706 0.000 2.574 382 R HA 0.222 4.562 4.340 -0.000 0.000 0.288 382 R C -1.013 174.846 176.300 -0.734 0.000 1.004 382 R CA -1.071 54.743 56.100 -0.477 0.000 0.895 382 R CB 1.203 31.377 30.300 -0.210 0.000 1.191 382 R HN 0.798 nan 8.270 nan 0.000 0.444 383 N N 1.088 119.555 118.700 -0.388 0.000 2.407 383 N HA 0.067 4.807 4.740 -0.000 0.000 0.250 383 N C -0.424 175.019 175.510 -0.112 0.000 1.236 383 N CA 0.505 53.457 53.050 -0.163 0.000 0.879 383 N CB 0.976 39.496 38.487 0.055 0.000 1.088 383 N HN 0.556 nan 8.380 nan 0.000 0.450 384 A N 2.192 124.995 122.820 -0.028 0.000 2.292 384 A HA 0.543 4.863 4.320 -0.000 0.000 0.319 384 A C -0.258 177.327 177.584 0.001 0.000 1.206 384 A CA -0.618 51.409 52.037 -0.018 0.000 0.835 384 A CB 0.846 19.868 19.000 0.036 0.000 1.164 384 A HN 0.386 nan 8.150 nan 0.000 0.505 385 V N 3.228 123.125 119.914 -0.029 0.000 2.495 385 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 385 V C -0.170 175.915 176.094 -0.016 0.000 1.031 385 V CA -0.605 61.694 62.300 -0.002 0.000 0.871 385 V CB 1.765 33.601 31.823 0.021 0.000 0.988 385 V HN 0.637 nan 8.190 nan 0.000 0.432 386 V N 4.548 124.467 119.914 0.007 0.000 2.408 386 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 386 V C 0.303 176.447 176.094 0.083 0.000 1.047 386 V CA -0.488 61.849 62.300 0.061 0.000 0.937 386 V CB 0.921 32.827 31.823 0.138 0.000 0.999 386 V HN 0.773 nan 8.190 nan 0.000 0.472 387 E N 6.080 126.336 120.200 0.092 0.000 2.105 387 E HA 0.278 4.628 4.350 -0.000 0.000 0.285 387 E C -0.094 176.538 176.600 0.053 0.000 1.055 387 E CA -0.116 56.319 56.400 0.058 0.000 0.843 387 E CB 1.123 30.847 29.700 0.041 0.000 1.067 387 E HN 0.800 nan 8.360 nan 0.000 0.398 388 Q N 2.355 122.184 119.800 0.049 0.000 2.416 388 Q HA 0.716 5.056 4.340 -0.000 0.000 0.279 388 Q C -2.262 173.755 176.000 0.028 0.000 1.101 388 Q CA -2.013 53.827 55.803 0.061 0.000 0.830 388 Q CB 0.415 29.211 28.738 0.096 0.000 1.402 388 Q HN 0.057 nan 8.270 nan 0.000 0.445 389 P HA 0.173 nan 4.420 nan 0.000 0.275 389 P C -0.225 177.083 177.300 0.014 0.000 1.270 389 P CA -0.490 62.618 63.100 0.014 0.000 0.791 389 P CB 0.421 32.133 31.700 0.020 0.000 1.089 390 L N 0.000 121.226 121.223 0.006 0.000 2.949 390 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 390 L CA 0.000 54.843 54.840 0.006 0.000 0.813 390 L CB 0.000 42.059 42.059 0.001 0.000 0.961 390 L HN 0.000 nan 8.230 nan 0.000 0.502