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 2gwf_1_F DATA FIRST_RESID 196 DATA SEQUENCE YNEILEWVNS LQPARVTRWG GMISTPDAVL QAVIKRSLVE SGCPASIVNE DATA SEQUENCE LIENAHERSW PQGLATLETR QMNRRYYENY VAKRIPGKQA VVVMACENQH DATA SEQUENCE MGDDMVQEPG LVMIFAHGVE EI 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 196 Y HA 0.000 nan 4.550 nan 0.000 0.201 196 Y C 0.000 175.930 175.900 0.051 0.000 1.272 196 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 196 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 197 N N 1.443 120.266 118.700 0.205 0.000 2.149 197 N HA -0.187 4.553 4.740 0.000 0.000 0.188 197 N C 1.653 177.233 175.510 0.117 0.000 1.019 197 N CA 1.809 54.941 53.050 0.137 0.000 0.857 197 N CB -0.164 38.382 38.487 0.099 0.000 0.997 197 N HN 0.567 nan 8.380 nan 0.000 0.426 198 E N 0.692 120.948 120.200 0.094 0.000 2.077 198 E HA -0.116 4.234 4.350 0.000 0.000 0.193 198 E C 1.970 178.647 176.600 0.128 0.000 0.989 198 E CA 0.726 57.176 56.400 0.083 0.000 0.800 198 E CB 0.022 29.741 29.700 0.031 0.000 0.746 198 E HN 0.309 nan 8.360 nan 0.000 0.452 199 I N 0.640 121.279 120.570 0.115 0.000 2.163 199 I HA -0.288 3.883 4.170 0.000 0.000 0.240 199 I C 2.403 178.670 176.117 0.251 0.000 1.081 199 I CA 0.836 62.244 61.300 0.180 0.000 1.353 199 I CB -0.211 37.836 38.000 0.078 0.000 1.054 199 I HN 0.154 nan 8.210 nan 0.000 0.407 200 L N 0.290 121.628 121.223 0.191 0.000 2.042 200 L HA -0.239 4.101 4.340 0.000 0.000 0.210 200 L C 2.583 179.526 176.870 0.121 0.000 1.076 200 L CA 1.508 56.439 54.840 0.152 0.000 0.749 200 L CB -0.603 41.537 42.059 0.136 0.000 0.893 200 L HN 0.291 nan 8.230 nan 0.000 0.432 201 E N -0.546 119.734 120.200 0.133 0.000 2.077 201 E HA -0.282 4.068 4.350 0.000 0.000 0.193 201 E C 2.030 178.714 176.600 0.140 0.000 0.989 201 E CA 1.497 57.965 56.400 0.113 0.000 0.800 201 E CB -0.175 29.592 29.700 0.111 0.000 0.746 201 E HN 0.500 nan 8.360 nan 0.000 0.452 202 W N 0.213 121.525 121.300 0.019 0.000 2.409 202 W HA -0.140 4.520 4.660 0.000 0.000 0.299 202 W C 1.804 178.334 176.519 0.017 0.000 1.203 202 W CA 1.025 58.379 57.345 0.014 0.000 1.298 202 W CB -0.360 29.104 29.460 0.008 0.000 1.127 202 W HN -0.135 nan 8.180 nan 0.000 0.528 203 V N 1.870 121.719 119.914 -0.109 0.000 2.343 203 V HA -0.342 3.778 4.120 0.000 0.000 0.247 203 V C 2.131 178.065 176.094 -0.266 0.000 1.051 203 V CA 2.258 64.360 62.300 -0.329 0.000 1.036 203 V CB -1.022 30.769 31.823 -0.054 0.000 0.654 203 V HN 0.222 nan 8.190 nan 0.000 0.451 204 N N 0.641 119.267 118.700 -0.122 0.000 2.453 204 N HA -0.106 4.634 4.740 0.000 0.000 0.183 204 N C 2.052 177.496 175.510 -0.112 0.000 1.041 204 N CA 1.551 54.548 53.050 -0.087 0.000 0.900 204 N CB -0.204 38.268 38.487 -0.026 0.000 0.961 204 N HN 0.669 nan 8.380 nan 0.000 0.443 205 S N -0.198 115.408 115.700 -0.156 0.000 2.461 205 S HA 0.067 4.537 4.470 0.000 0.000 0.228 205 S C 0.948 175.441 174.600 -0.179 0.000 1.005 205 S CA -0.031 58.089 58.200 -0.133 0.000 0.942 205 S CB -0.159 62.989 63.200 -0.086 0.000 0.776 205 S HN 0.104 nan 8.310 nan 0.000 0.514 206 L N 1.709 122.758 121.223 -0.291 0.000 2.439 206 L HA 0.365 4.706 4.340 0.000 0.000 0.261 206 L C 0.531 177.303 176.870 -0.164 0.000 1.153 206 L CA -0.688 53.990 54.840 -0.269 0.000 0.808 206 L CB 0.455 42.258 42.059 -0.428 0.000 1.126 206 L HN 0.197 nan 8.230 nan 0.000 0.460 207 Q N 1.690 121.417 119.800 -0.120 0.000 2.267 207 Q HA 0.297 4.637 4.340 0.000 0.000 0.255 207 Q C -2.250 173.704 176.000 -0.076 0.000 0.923 207 Q CA -1.819 53.935 55.803 -0.081 0.000 0.925 207 Q CB 1.336 30.038 28.738 -0.060 0.000 1.195 207 Q HN 0.236 nan 8.270 nan 0.000 0.417 208 P HA -0.034 nan 4.420 nan 0.000 0.264 208 P C -1.231 176.044 177.300 -0.041 0.000 1.183 208 P CA 0.428 63.503 63.100 -0.041 0.000 0.763 208 P CB 0.545 32.229 31.700 -0.027 0.000 0.807 209 A N 3.809 126.606 122.820 -0.037 0.000 2.337 209 A HA 0.730 5.050 4.320 0.000 0.000 0.331 209 A C -0.408 177.142 177.584 -0.057 0.000 1.137 209 A CA -0.712 51.291 52.037 -0.057 0.000 0.807 209 A CB 1.159 20.118 19.000 -0.069 0.000 1.250 209 A HN 0.504 nan 8.150 nan 0.000 0.468 210 R N 1.610 122.050 120.500 -0.100 0.000 2.409 210 R HA 0.547 4.887 4.340 0.000 0.000 0.313 210 R C -1.770 174.373 176.300 -0.261 0.000 0.953 210 R CA -0.375 55.655 56.100 -0.116 0.000 0.849 210 R CB 1.490 31.745 30.300 -0.075 0.000 1.171 210 R HN 0.495 nan 8.270 nan 0.000 0.458 211 V N 4.607 124.279 119.914 -0.404 0.000 2.408 211 V HA 0.112 4.233 4.120 0.000 0.000 0.267 211 V C 1.273 176.982 176.094 -0.643 0.000 1.047 211 V CA -0.024 61.773 62.300 -0.839 0.000 0.937 211 V CB 1.085 31.920 31.823 -1.647 0.000 0.999 211 V HN 1.017 nan 8.190 nan 0.000 0.472 212 T N 1.820 116.086 114.554 -0.481 0.000 3.037 212 T HA 0.191 4.541 4.350 0.000 0.000 0.251 212 T C 0.796 175.375 174.700 -0.202 0.000 1.079 212 T CA 0.024 61.973 62.100 -0.252 0.000 1.067 212 T CB 0.134 68.910 68.868 -0.155 0.000 0.948 212 T HN 0.517 nan 8.240 nan 0.000 0.496 213 R N 0.025 120.346 120.500 -0.298 0.000 2.547 213 R HA 0.303 4.644 4.340 0.000 0.000 0.280 213 R C -0.410 175.896 176.300 0.011 0.000 1.630 213 R CA -0.562 55.501 56.100 -0.061 0.000 1.470 213 R CB 0.247 30.584 30.300 0.062 0.000 1.178 213 R HN 0.310 nan 8.270 nan 0.000 0.591 214 W N 0.855 122.248 121.300 0.156 0.000 2.374 214 W HA -0.069 4.591 4.660 0.000 0.000 0.288 214 W C 2.147 178.866 176.519 0.332 0.000 1.218 214 W CA 1.339 58.873 57.345 0.316 0.000 1.245 214 W CB 0.050 29.681 29.460 0.285 0.000 1.126 214 W HN 0.638 nan 8.180 nan 0.000 0.545 215 G N -0.047 109.014 108.800 0.434 0.000 2.498 215 G HA2 -0.133 3.828 3.960 0.000 0.000 0.219 215 G HA3 -0.133 3.828 3.960 0.000 0.000 0.219 215 G C 1.595 176.664 174.900 0.281 0.000 1.119 215 G CA 0.897 46.185 45.100 0.312 0.000 0.766 215 G HN 0.386 nan 8.290 nan 0.000 0.552 216 G N -0.306 108.695 108.800 0.335 0.000 3.088 216 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 216 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 216 G C 0.638 175.662 174.900 0.208 0.000 1.173 216 G CA -0.501 44.748 45.100 0.248 0.000 0.779 216 G HN 0.397 nan 8.290 nan 0.000 0.540 217 M N 1.141 120.877 119.600 0.226 0.000 2.248 217 M HA 0.255 4.735 4.480 0.000 0.000 0.345 217 M C -0.608 175.637 176.300 -0.092 0.000 1.243 217 M CA 0.456 55.666 55.300 -0.151 0.000 1.090 217 M CB 0.505 33.066 32.600 -0.065 0.000 1.683 217 M HN -0.079 nan 8.290 nan 0.000 0.450 218 I N 4.506 124.967 120.570 -0.182 0.000 2.347 218 I HA 0.099 4.269 4.170 0.000 0.000 0.283 218 I C 0.965 177.003 176.117 -0.132 0.000 1.058 218 I CA -0.263 60.963 61.300 -0.124 0.000 1.202 218 I CB 1.064 38.989 38.000 -0.124 0.000 1.386 218 I HN 0.818 nan 8.210 nan 0.000 0.475 219 S N 2.064 117.679 115.700 -0.142 0.000 2.470 219 S HA -0.042 4.428 4.470 0.000 0.000 0.225 219 S C 1.100 175.270 174.600 -0.716 0.000 1.006 219 S CA 0.494 58.507 58.200 -0.313 0.000 0.934 219 S CB -0.177 62.942 63.200 -0.136 0.000 0.778 219 S HN 0.645 nan 8.310 nan 0.000 0.517 220 T N 1.202 115.421 114.554 -0.559 0.000 3.427 220 T HA 0.485 4.835 4.350 0.000 0.000 0.306 220 T C -2.861 171.608 174.700 -0.386 0.000 1.733 220 T CA -1.812 59.822 62.100 -0.776 0.000 1.599 220 T CB 0.652 69.285 68.868 -0.391 0.000 0.964 220 T HN 0.157 nan 8.240 nan 0.000 0.701 221 P HA 0.258 nan 4.420 nan 0.000 0.271 221 P C -0.328 176.970 177.300 -0.003 0.000 1.216 221 P CA -0.092 62.942 63.100 -0.111 0.000 0.776 221 P CB 0.873 32.523 31.700 -0.082 0.000 0.881 222 D N 1.100 121.497 120.400 -0.004 0.000 2.411 222 D HA 0.215 4.855 4.640 0.000 0.000 0.251 222 D C 1.333 177.638 176.300 0.009 0.000 1.201 222 D CA -0.649 53.360 54.000 0.014 0.000 0.996 222 D CB -0.021 40.779 40.800 0.000 0.000 1.101 222 D HN 0.278 nan 8.370 nan 0.000 0.504 223 A N 0.055 122.875 122.820 0.000 0.000 1.908 223 A HA -0.138 4.182 4.320 0.000 0.000 0.218 223 A C 2.284 179.865 177.584 -0.006 0.000 1.181 223 A CA 1.949 53.982 52.037 -0.007 0.000 0.627 223 A CB -1.072 17.919 19.000 -0.015 0.000 0.818 223 A HN 0.411 nan 8.150 nan 0.000 0.445 224 V N -0.397 119.514 119.914 -0.006 0.000 2.287 224 V HA -0.241 3.879 4.120 0.000 0.000 0.248 224 V C 2.479 178.571 176.094 -0.003 0.000 1.053 224 V CA 2.003 64.300 62.300 -0.005 0.000 1.027 224 V CB -0.807 31.012 31.823 -0.005 0.000 0.646 224 V HN 0.592 nan 8.190 nan 0.000 0.447 225 L N -0.157 121.063 121.223 -0.004 0.000 2.093 225 L HA -0.154 4.186 4.340 0.000 0.000 0.208 225 L C 2.416 179.287 176.870 0.002 0.000 1.085 225 L CA 1.817 56.654 54.840 -0.004 0.000 0.755 225 L CB -0.802 41.249 42.059 -0.013 0.000 0.904 225 L HN 0.336 nan 8.230 nan 0.000 0.435 226 Q N -0.803 118.998 119.800 0.003 0.000 2.124 226 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 226 Q C 2.247 178.250 176.000 0.006 0.000 0.977 226 Q CA 1.651 57.459 55.803 0.008 0.000 0.850 226 Q CB -0.303 28.439 28.738 0.007 0.000 0.901 226 Q HN 0.695 nan 8.270 nan 0.000 0.429 227 A N 0.166 122.986 122.820 0.001 0.000 1.877 227 A HA -0.157 4.163 4.320 0.000 0.000 0.216 227 A C 2.309 179.896 177.584 0.005 0.000 1.186 227 A CA 1.412 53.448 52.037 -0.001 0.000 0.620 227 A CB -0.787 18.210 19.000 -0.004 0.000 0.822 227 A HN 0.221 nan 8.150 nan 0.000 0.443 228 V N 0.659 120.577 119.914 0.007 0.000 2.287 228 V HA -0.277 3.843 4.120 0.000 0.000 0.248 228 V C 2.460 178.566 176.094 0.019 0.000 1.053 228 V CA 1.991 64.298 62.300 0.011 0.000 1.027 228 V CB -0.654 31.174 31.823 0.010 0.000 0.646 228 V HN 0.528 nan 8.190 nan 0.000 0.447 229 I N -0.112 120.472 120.570 0.023 0.000 2.252 229 I HA -0.201 3.969 4.170 0.000 0.000 0.245 229 I C 2.429 178.569 176.117 0.037 0.000 1.102 229 I CA 1.638 62.960 61.300 0.036 0.000 1.385 229 I CB -1.215 36.809 38.000 0.041 0.000 1.064 229 I HN 0.377 nan 8.210 nan 0.000 0.414 230 K N 1.144 121.558 120.400 0.023 0.000 2.074 230 K HA -0.248 4.072 4.320 0.000 0.000 0.209 230 K C 2.356 178.962 176.600 0.010 0.000 1.048 230 K CA 1.661 57.954 56.287 0.011 0.000 0.926 230 K CB -0.098 32.400 32.500 -0.003 0.000 0.713 230 K HN 0.096 nan 8.250 nan 0.000 0.444 231 R N 0.145 120.652 120.500 0.012 0.000 2.091 231 R HA -0.121 4.219 4.340 0.000 0.000 0.238 231 R C 2.089 178.404 176.300 0.026 0.000 1.136 231 R CA 2.084 58.192 56.100 0.012 0.000 0.959 231 R CB -0.156 30.150 30.300 0.011 0.000 0.856 231 R HN 0.160 nan 8.270 nan 0.000 0.437 232 S N 0.892 116.616 115.700 0.040 0.000 2.368 232 S HA -0.108 4.362 4.470 0.000 0.000 0.225 232 S C 1.911 176.566 174.600 0.092 0.000 1.030 232 S CA 1.133 59.370 58.200 0.061 0.000 0.999 232 S CB -0.206 63.033 63.200 0.065 0.000 0.844 232 S HN 0.273 nan 8.310 nan 0.000 0.459 233 L N 1.107 122.385 121.223 0.091 0.000 2.017 233 L HA -0.098 4.242 4.340 0.000 0.000 0.208 233 L C 2.431 179.320 176.870 0.031 0.000 1.073 233 L CA 0.992 55.901 54.840 0.116 0.000 0.745 233 L CB -0.798 41.300 42.059 0.065 0.000 0.894 233 L HN 0.197 nan 8.230 nan 0.000 0.432 234 V N -0.056 119.850 119.914 -0.015 0.000 2.287 234 V HA -0.308 3.812 4.120 0.000 0.000 0.248 234 V C 2.351 178.442 176.094 -0.006 0.000 1.053 234 V CA 1.969 64.243 62.300 -0.044 0.000 1.027 234 V CB -0.557 31.243 31.823 -0.038 0.000 0.646 234 V HN 0.466 nan 8.190 nan 0.000 0.447 235 E N 0.570 120.786 120.200 0.027 0.000 2.153 235 E HA -0.184 4.166 4.350 0.000 0.000 0.194 235 E C 2.197 178.844 176.600 0.079 0.000 0.988 235 E CA 1.499 57.925 56.400 0.043 0.000 0.811 235 E CB -0.223 29.502 29.700 0.042 0.000 0.746 235 E HN 0.742 nan 8.360 nan 0.000 0.466 236 S N -0.636 115.145 115.700 0.135 0.000 2.607 236 S HA 0.090 4.560 4.470 0.000 0.000 0.224 236 S C 1.495 176.279 174.600 0.307 0.000 0.969 236 S CA 0.440 58.785 58.200 0.243 0.000 0.927 236 S CB 0.263 63.682 63.200 0.365 0.000 0.772 236 S HN 0.356 nan 8.310 nan 0.000 0.533 237 G N 0.305 109.175 108.800 0.115 0.000 2.137 237 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 237 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 237 G C 0.236 174.947 174.900 -0.316 0.000 1.002 237 G CA -0.220 44.883 45.100 0.006 0.000 0.702 237 G HN 0.883 nan 8.290 nan 0.000 0.515 238 C N 1.618 120.514 119.300 -0.673 0.000 2.523 238 C HA 0.433 4.893 4.460 0.000 0.000 0.406 238 C C -0.714 173.825 174.990 -0.751 0.000 1.449 238 C CA -0.993 57.157 59.018 -1.447 0.000 1.588 238 C CB -0.284 26.785 27.740 -1.119 0.000 2.514 238 C HN 0.478 nan 8.230 nan 0.000 0.606 239 P HA 0.121 nan 4.420 nan 0.000 0.265 239 P C 0.271 177.407 177.300 -0.274 0.000 1.193 239 P CA 0.551 63.452 63.100 -0.331 0.000 0.765 239 P CB 0.518 32.073 31.700 -0.242 0.000 0.823 240 A N 3.082 125.792 122.820 -0.183 0.000 2.024 240 A HA -0.188 4.132 4.320 0.000 0.000 0.220 240 A C 2.049 179.556 177.584 -0.128 0.000 1.164 240 A CA 2.136 54.088 52.037 -0.141 0.000 0.643 240 A CB -1.469 17.472 19.000 -0.099 0.000 0.806 240 A HN 0.604 nan 8.150 nan 0.000 0.451 241 S N -0.307 115.314 115.700 -0.130 0.000 2.515 241 S HA 0.015 4.485 4.470 0.000 0.000 0.231 241 S C 1.449 175.977 174.600 -0.119 0.000 0.987 241 S CA 1.096 59.227 58.200 -0.114 0.000 0.936 241 S CB -0.584 62.546 63.200 -0.117 0.000 0.766 241 S HN 0.958 nan 8.310 nan 0.000 0.528 242 I N -3.560 116.921 120.570 -0.148 0.000 4.592 242 I HA 0.430 4.600 4.170 0.000 0.000 0.329 242 I C 1.804 177.843 176.117 -0.129 0.000 1.309 242 I CA -0.249 60.974 61.300 -0.129 0.000 1.243 242 I CB 0.175 38.099 38.000 -0.128 0.000 1.241 242 I HN 0.074 nan 8.210 nan 0.000 0.434 243 V N 2.673 122.481 119.914 -0.176 0.000 2.332 243 V HA -0.282 3.838 4.120 0.000 0.000 0.248 243 V C 2.107 178.150 176.094 -0.085 0.000 1.055 243 V CA 2.829 65.031 62.300 -0.163 0.000 1.038 243 V CB -0.802 30.902 31.823 -0.198 0.000 0.651 243 V HN 0.584 nan 8.190 nan 0.000 0.450 244 N N -0.648 118.008 118.700 -0.073 0.000 2.120 244 N HA -0.203 4.537 4.740 0.000 0.000 0.188 244 N C 1.734 177.227 175.510 -0.029 0.000 1.024 244 N CA 1.560 54.582 53.050 -0.047 0.000 0.852 244 N CB -0.112 38.347 38.487 -0.047 0.000 1.003 244 N HN 0.622 nan 8.380 nan 0.000 0.424 245 E N 0.873 121.055 120.200 -0.030 0.000 2.110 245 E HA -0.114 4.236 4.350 0.000 0.000 0.193 245 E C 2.000 178.610 176.600 0.017 0.000 0.988 245 E CA 0.672 57.067 56.400 -0.008 0.000 0.804 245 E CB 0.019 29.710 29.700 -0.013 0.000 0.745 245 E HN 0.329 nan 8.360 nan 0.000 0.458 246 L N 0.599 121.830 121.223 0.012 0.000 2.056 246 L HA -0.175 4.165 4.340 0.000 0.000 0.207 246 L C 2.283 179.191 176.870 0.064 0.000 1.078 246 L CA 0.520 55.389 54.840 0.049 0.000 0.749 246 L CB -0.236 41.853 42.059 0.050 0.000 0.901 246 L HN 0.228 nan 8.230 nan 0.000 0.433 247 I N -0.159 120.430 120.570 0.033 0.000 2.353 247 I HA -0.212 3.958 4.170 0.000 0.000 0.248 247 I C 2.519 178.655 176.117 0.031 0.000 1.119 247 I CA 1.165 62.485 61.300 0.033 0.000 1.417 247 I CB -0.878 37.127 38.000 0.008 0.000 1.078 247 I HN 0.267 nan 8.210 nan 0.000 0.421 248 E N 1.716 121.926 120.200 0.017 0.000 2.110 248 E HA -0.176 4.174 4.350 0.000 0.000 0.193 248 E C 1.208 177.827 176.600 0.032 0.000 0.988 248 E CA 1.117 57.518 56.400 0.002 0.000 0.804 248 E CB -0.253 29.439 29.700 -0.012 0.000 0.745 248 E HN 0.314 nan 8.360 nan 0.000 0.458 249 N N -0.075 118.680 118.700 0.091 0.000 2.375 249 N HA 0.119 4.859 4.740 0.000 0.000 0.220 249 N C -0.042 175.682 175.510 0.357 0.000 1.170 249 N CA 0.714 53.886 53.050 0.204 0.000 0.833 249 N CB 0.585 39.190 38.487 0.196 0.000 1.069 249 N HN 0.203 nan 8.380 nan 0.000 0.479 250 A N -0.991 121.952 122.820 0.205 0.000 2.348 250 A HA 0.079 4.399 4.320 0.000 0.000 0.224 250 A C 0.327 177.878 177.584 -0.054 0.000 1.227 250 A CA 0.105 52.284 52.037 0.238 0.000 0.885 250 A CB -0.101 18.971 19.000 0.120 0.000 0.933 250 A HN 0.405 nan 8.150 nan 0.000 0.506 251 H N -0.395 118.385 119.070 -0.484 0.000 2.524 251 H HA 0.348 4.904 4.556 0.000 0.000 0.353 251 H C 1.168 175.680 175.328 -1.360 0.000 1.136 251 H CA -0.027 55.554 56.048 -0.778 0.000 1.193 251 H CB 1.288 30.812 29.762 -0.396 0.000 1.558 251 H HN 0.352 nan 8.280 nan 0.000 0.515 252 E N 4.583 123.943 120.200 -1.401 0.000 2.267 252 E HA -0.265 4.085 4.350 0.000 0.000 0.197 252 E C 1.568 178.034 176.600 -0.223 0.000 0.998 252 E CA 1.137 56.986 56.400 -0.918 0.000 0.830 252 E CB -0.005 29.394 29.700 -0.503 0.000 0.751 252 E HN 0.710 nan 8.360 nan 0.000 0.491 253 R N 0.797 121.298 120.500 0.001 0.000 2.241 253 R HA 0.007 4.347 4.340 0.000 0.000 0.224 253 R C 0.860 177.124 176.300 -0.060 0.000 1.101 253 R CA 1.495 57.567 56.100 -0.047 0.000 0.995 253 R CB -0.072 30.112 30.300 -0.195 0.000 0.870 253 R HN 0.025 nan 8.270 nan 0.000 0.463 254 S N -0.587 115.066 115.700 -0.079 0.000 2.846 254 S HA 0.196 4.666 4.470 0.000 0.000 0.249 254 S C -1.006 173.702 174.600 0.181 0.000 1.028 254 S CA -0.813 57.398 58.200 0.018 0.000 1.043 254 S CB 0.195 63.395 63.200 -0.000 0.000 0.990 254 S HN 0.233 nan 8.310 nan 0.000 0.564 255 W N 4.018 125.338 121.300 0.032 0.000 2.303 255 W HA 0.431 5.091 4.660 0.000 0.000 0.334 255 W C -2.444 174.090 176.519 0.025 0.000 1.197 255 W CA -2.993 54.362 57.345 0.017 0.000 1.262 255 W CB -0.444 29.020 29.460 0.006 0.000 1.153 255 W HN -0.003 nan 8.180 nan 0.000 0.596 256 P HA -0.016 nan 4.420 nan 0.000 0.273 256 P C 0.332 177.722 177.300 0.149 0.000 1.250 256 P CA 0.113 63.300 63.100 0.145 0.000 0.793 256 P CB 0.954 32.711 31.700 0.096 0.000 1.011 257 Q N 0.643 120.506 119.800 0.106 0.000 2.224 257 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 257 Q C 2.148 178.211 176.000 0.105 0.000 0.970 257 Q CA 2.068 57.929 55.803 0.097 0.000 0.865 257 Q CB -1.184 27.590 28.738 0.061 0.000 0.922 257 Q HN 0.738 nan 8.270 nan 0.000 0.445 258 G N -0.936 107.923 108.800 0.099 0.000 2.708 258 G HA2 -0.065 3.895 3.960 0.000 0.000 0.210 258 G HA3 -0.065 3.895 3.960 0.000 0.000 0.210 258 G C 0.876 175.909 174.900 0.221 0.000 1.141 258 G CA 0.372 45.544 45.100 0.120 0.000 0.788 258 G HN 0.369 nan 8.290 nan 0.000 0.531 259 L N -1.124 120.216 121.223 0.194 0.000 3.360 259 L HA 0.298 4.638 4.340 0.000 0.000 0.303 259 L C 2.506 179.584 176.870 0.346 0.000 1.218 259 L CA 0.451 55.411 54.840 0.200 0.000 1.059 259 L CB 0.376 42.398 42.059 -0.063 0.000 1.468 259 L HN 0.170 nan 8.230 nan 0.000 0.614 260 A N 0.097 123.085 122.820 0.280 0.000 1.969 260 A HA -0.030 4.290 4.320 0.000 0.000 0.218 260 A C 1.217 178.920 177.584 0.198 0.000 1.169 260 A CA 1.840 54.032 52.037 0.258 0.000 0.635 260 A CB -0.434 18.666 19.000 0.167 0.000 0.810 260 A HN 0.390 nan 8.150 nan 0.000 0.445 261 T N -4.659 109.999 114.554 0.175 0.000 2.924 261 T HA 0.493 4.843 4.350 0.000 0.000 0.291 261 T C 0.717 175.505 174.700 0.148 0.000 1.045 261 T CA -0.203 61.974 62.100 0.128 0.000 1.015 261 T CB 1.278 70.200 68.868 0.090 0.000 1.103 261 T HN 0.154 nan 8.240 nan 0.000 0.496 262 L N 1.016 122.308 121.223 0.116 0.000 2.012 262 L HA -0.020 4.320 4.340 0.000 0.000 0.210 262 L C 2.608 179.546 176.870 0.114 0.000 1.073 262 L CA 2.220 57.131 54.840 0.119 0.000 0.748 262 L CB -0.885 41.224 42.059 0.083 0.000 0.891 262 L HN 0.992 nan 8.230 nan 0.000 0.431 263 E N -1.238 119.014 120.200 0.088 0.000 2.058 263 E HA -0.250 4.100 4.350 0.000 0.000 0.194 263 E C 1.876 178.524 176.600 0.079 0.000 0.997 263 E CA 2.055 58.498 56.400 0.072 0.000 0.801 263 E CB -0.121 29.612 29.700 0.055 0.000 0.746 263 E HN 0.625 nan 8.360 nan 0.000 0.450 264 T N 0.678 115.290 114.554 0.097 0.000 2.746 264 T HA -0.115 4.236 4.350 0.000 0.000 0.267 264 T C 1.888 176.669 174.700 0.134 0.000 1.039 264 T CA 1.262 63.424 62.100 0.103 0.000 1.142 264 T CB -0.185 68.755 68.868 0.120 0.000 0.866 264 T HN 0.202 nan 8.240 nan 0.000 0.444 265 R N 0.869 121.492 120.500 0.204 0.000 2.092 265 R HA -0.028 4.312 4.340 0.000 0.000 0.231 265 R C 2.767 179.171 176.300 0.174 0.000 1.119 265 R CA 1.114 57.400 56.100 0.310 0.000 0.970 265 R CB -0.238 30.275 30.300 0.356 0.000 0.864 265 R HN 0.530 nan 8.270 nan 0.000 0.440 266 Q N 0.505 120.379 119.800 0.124 0.000 2.061 266 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 266 Q C 2.242 178.246 176.000 0.006 0.000 0.984 266 Q CA 1.986 57.833 55.803 0.073 0.000 0.846 266 Q CB -0.112 28.669 28.738 0.072 0.000 0.902 266 Q HN 0.464 nan 8.270 nan 0.000 0.421 267 M N -1.387 118.214 119.600 0.001 0.000 2.506 267 M HA 0.083 4.563 4.480 0.000 0.000 0.260 267 M C 0.569 176.826 176.300 -0.070 0.000 1.104 267 M CA 1.128 56.413 55.300 -0.025 0.000 1.112 267 M CB 0.037 32.639 32.600 0.004 0.000 1.401 267 M HN -0.076 nan 8.290 nan 0.000 0.473 268 N N 1.192 119.803 118.700 -0.148 0.000 2.280 268 N HA 0.096 4.836 4.740 0.000 0.000 0.192 268 N C 1.476 176.504 175.510 -0.804 0.000 1.109 268 N CA 0.189 53.058 53.050 -0.301 0.000 0.855 268 N CB -0.288 38.013 38.487 -0.310 0.000 0.974 268 N HN 0.442 nan 8.380 nan 0.000 0.482 269 R N 1.286 121.377 120.500 -0.681 0.000 2.140 269 R HA -0.095 4.245 4.340 0.000 0.000 0.250 269 R C 1.705 177.573 176.300 -0.720 0.000 1.150 269 R CA 1.585 57.258 56.100 -0.712 0.000 0.966 269 R CB 0.044 30.198 30.300 -0.243 0.000 0.869 269 R HN 0.151 nan 8.270 nan 0.000 0.445 270 R N -1.126 119.048 120.500 -0.543 0.000 2.127 270 R HA -0.168 4.172 4.340 0.000 0.000 0.238 270 R C 1.934 177.907 176.300 -0.545 0.000 1.134 270 R CA 1.793 57.588 56.100 -0.507 0.000 0.975 270 R CB -0.242 29.730 30.300 -0.546 0.000 0.865 270 R HN 0.425 nan 8.270 nan 0.000 0.447 271 Y N -1.676 118.344 120.300 -0.466 0.000 2.516 271 Y HA -0.117 4.434 4.550 0.000 0.000 0.291 271 Y C 1.487 177.149 175.900 -0.396 0.000 1.131 271 Y CA 0.409 58.276 58.100 -0.389 0.000 1.281 271 Y CB 0.044 38.277 38.460 -0.379 0.000 1.013 271 Y HN 0.030 nan 8.280 nan 0.000 0.554 272 Y N 0.379 120.408 120.300 -0.453 0.000 2.439 272 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 272 Y C 1.866 177.592 175.900 -0.290 0.000 1.130 272 Y CA 0.158 57.860 58.100 -0.663 0.000 1.254 272 Y CB -0.856 36.805 38.460 -1.332 0.000 1.000 272 Y HN 0.301 nan 8.280 nan 0.000 0.554 273 E N 0.028 120.205 120.200 -0.038 0.000 2.209 273 E HA -0.213 4.137 4.350 0.000 0.000 0.196 273 E C 1.168 177.880 176.600 0.186 0.000 0.993 273 E CA 1.264 57.785 56.400 0.202 0.000 0.819 273 E CB -0.361 29.398 29.700 0.098 0.000 0.745 273 E HN 0.651 nan 8.360 nan 0.000 0.477 274 N N -0.555 118.199 118.700 0.089 0.000 2.422 274 N HA -0.037 4.704 4.740 0.000 0.000 0.181 274 N C -0.431 175.240 175.510 0.268 0.000 1.080 274 N CA -0.135 52.999 53.050 0.141 0.000 0.893 274 N CB 0.137 38.689 38.487 0.109 0.000 0.973 274 N HN 0.038 nan 8.380 nan 0.000 0.456 275 Y N 1.103 121.544 120.300 0.234 0.000 2.712 275 Y HA -0.018 4.532 4.550 0.000 0.000 0.333 275 Y C 0.540 176.569 175.900 0.216 0.000 1.225 275 Y CA -0.565 57.657 58.100 0.202 0.000 1.499 275 Y CB 0.313 38.887 38.460 0.190 0.000 1.288 275 Y HN -0.219 nan 8.280 nan 0.000 0.575 276 V N 4.743 124.897 119.914 0.400 0.000 2.353 276 V HA 0.534 4.654 4.120 0.000 0.000 0.264 276 V C 0.238 176.431 176.094 0.165 0.000 1.049 276 V CA -0.638 61.807 62.300 0.242 0.000 0.896 276 V CB 0.045 31.995 31.823 0.212 0.000 1.025 276 V HN 0.836 nan 8.190 nan 0.000 0.475 277 A N 6.593 129.486 122.820 0.121 0.000 2.350 277 A HA 0.868 5.188 4.320 0.000 0.000 0.324 277 A C -0.376 177.210 177.584 0.002 0.000 1.118 277 A CA -0.835 51.236 52.037 0.056 0.000 0.783 277 A CB 1.361 20.404 19.000 0.071 0.000 1.236 277 A HN 0.570 nan 8.150 nan 0.000 0.457 278 K N 0.900 121.280 120.400 -0.033 0.000 2.203 278 K HA 0.430 4.750 4.320 0.000 0.000 0.251 278 K C -0.519 176.041 176.600 -0.065 0.000 0.944 278 K CA -0.873 55.367 56.287 -0.078 0.000 0.829 278 K CB 2.040 34.446 32.500 -0.157 0.000 1.125 278 K HN 0.745 nan 8.250 nan 0.000 0.430 279 R N 2.164 122.621 120.500 -0.072 0.000 2.298 279 R HA 0.241 4.581 4.340 0.000 0.000 0.310 279 R C -0.275 176.005 176.300 -0.033 0.000 1.068 279 R CA -0.055 56.017 56.100 -0.045 0.000 0.957 279 R CB -0.089 30.183 30.300 -0.048 0.000 1.003 279 R HN 0.548 nan 8.270 nan 0.000 0.454 280 I N 8.201 128.779 120.570 0.014 0.000 2.379 280 I HA 0.202 4.372 4.170 0.000 0.000 0.290 280 I C -1.771 174.371 176.117 0.041 0.000 1.063 280 I CA -2.098 59.235 61.300 0.054 0.000 1.351 280 I CB 1.076 39.130 38.000 0.090 0.000 1.410 280 I HN 0.476 nan 8.210 nan 0.000 0.505 281 P HA 0.015 nan 4.420 nan 0.000 0.262 281 P C 0.932 178.252 177.300 0.033 0.000 1.182 281 P CA 0.663 63.780 63.100 0.029 0.000 0.761 281 P CB 0.650 32.373 31.700 0.038 0.000 0.795 282 G N 1.322 110.135 108.800 0.022 0.000 2.234 282 G HA2 -0.214 3.747 3.960 0.000 0.000 0.260 282 G HA3 -0.214 3.747 3.960 0.000 0.000 0.260 282 G C 0.129 175.043 174.900 0.024 0.000 0.987 282 G CA 0.106 45.219 45.100 0.022 0.000 0.625 282 G HN 0.532 nan 8.290 nan 0.000 0.532 283 K N -0.181 120.237 120.400 0.029 0.000 2.340 283 K HA 0.524 4.844 4.320 0.000 0.000 0.244 283 K C -0.187 176.438 176.600 0.041 0.000 0.973 283 K CA -0.838 55.471 56.287 0.037 0.000 0.828 283 K CB 1.218 33.746 32.500 0.047 0.000 1.226 283 K HN 0.077 nan 8.250 nan 0.000 0.437 284 Q N 0.884 120.717 119.800 0.055 0.000 3.150 284 Q HA 0.402 4.742 4.340 0.000 0.000 0.297 284 Q C -0.794 175.302 176.000 0.161 0.000 1.382 284 Q CA -0.230 55.621 55.803 0.080 0.000 1.059 284 Q CB 0.455 29.241 28.738 0.079 0.000 1.559 284 Q HN 0.594 nan 8.270 nan 0.000 0.548 285 A N 0.261 123.166 122.820 0.142 0.000 2.589 285 A HA 0.717 5.037 4.320 0.000 0.000 0.296 285 A C -0.823 176.838 177.584 0.128 0.000 1.062 285 A CA -0.656 51.487 52.037 0.177 0.000 0.686 285 A CB 1.454 20.518 19.000 0.107 0.000 1.282 285 A HN 0.198 nan 8.150 nan 0.000 0.404 286 V N -0.480 119.522 119.914 0.147 0.000 2.914 286 V HA 0.932 5.053 4.120 0.000 0.000 0.314 286 V C -0.092 176.035 176.094 0.056 0.000 1.084 286 V CA -0.605 61.740 62.300 0.076 0.000 0.963 286 V CB 1.290 33.146 31.823 0.055 0.000 1.025 286 V HN 1.748 nan 8.190 nan 0.000 0.432 287 V N 1.011 120.945 119.914 0.033 0.000 2.472 287 V HA 0.834 4.955 4.120 0.000 0.000 0.290 287 V C -0.197 175.887 176.094 -0.017 0.000 1.037 287 V CA -0.561 61.761 62.300 0.036 0.000 0.908 287 V CB 1.319 33.209 31.823 0.112 0.000 0.985 287 V HN 0.812 nan 8.190 nan 0.000 0.454 288 V N 6.232 126.110 119.914 -0.061 0.000 2.304 288 V HA 0.426 4.546 4.120 0.000 0.000 0.278 288 V C 0.071 176.148 176.094 -0.027 0.000 1.018 288 V CA -0.411 61.828 62.300 -0.102 0.000 0.814 288 V CB 1.218 32.827 31.823 -0.356 0.000 1.021 288 V HN 0.858 nan 8.190 nan 0.000 0.440 289 M N 2.973 122.592 119.600 0.032 0.000 2.216 289 M HA 0.408 4.889 4.480 0.000 0.000 0.356 289 M C 1.346 177.692 176.300 0.077 0.000 1.205 289 M CA -0.202 55.142 55.300 0.073 0.000 1.122 289 M CB 1.184 33.841 32.600 0.095 0.000 1.571 289 M HN 0.649 nan 8.290 nan 0.000 0.464 290 A N 2.767 125.635 122.820 0.080 0.000 1.940 290 A HA -0.155 4.165 4.320 0.000 0.000 0.219 290 A C 2.176 179.820 177.584 0.100 0.000 1.176 290 A CA 2.174 54.260 52.037 0.082 0.000 0.631 290 A CB -1.051 17.996 19.000 0.079 0.000 0.814 290 A HN 1.020 nan 8.150 nan 0.000 0.446 291 C N -1.099 118.271 119.300 0.117 0.000 2.419 291 C HA 0.023 4.484 4.460 0.000 0.000 0.283 291 C C 1.873 176.931 174.990 0.113 0.000 1.373 291 C CA 1.065 60.156 59.018 0.122 0.000 1.781 291 C CB -1.313 26.515 27.740 0.147 0.000 1.886 291 C HN 0.630 nan 8.230 nan 0.000 0.520 292 E N 0.459 120.729 120.200 0.117 0.000 2.481 292 E HA 0.101 4.451 4.350 0.000 0.000 0.198 292 E C 0.156 176.885 176.600 0.214 0.000 1.027 292 E CA -0.003 56.477 56.400 0.133 0.000 0.900 292 E CB 0.037 29.801 29.700 0.106 0.000 0.993 292 E HN 0.688 nan 8.360 nan 0.000 0.482 293 N N 1.226 120.034 118.700 0.179 0.000 2.599 293 N HA 0.050 4.790 4.740 0.000 0.000 0.309 293 N C 0.106 175.625 175.510 0.015 0.000 1.743 293 N CA 0.141 53.264 53.050 0.122 0.000 0.918 293 N CB 1.125 39.665 38.487 0.089 0.000 1.339 293 N HN 0.078 nan 8.380 nan 0.000 0.493 294 Q N -0.160 119.721 119.800 0.135 0.000 2.297 294 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 294 Q C 1.843 177.883 176.000 0.068 0.000 0.962 294 Q CA 1.151 57.006 55.803 0.087 0.000 0.879 294 Q CB -0.364 28.436 28.738 0.103 0.000 0.947 294 Q HN 0.530 nan 8.270 nan 0.000 0.462 295 H N -0.792 118.301 119.070 0.038 0.000 2.524 295 H HA 0.098 4.655 4.556 0.000 0.000 0.282 295 H C 1.231 176.565 175.328 0.010 0.000 1.016 295 H CA 0.897 56.958 56.048 0.022 0.000 1.270 295 H CB -0.004 29.772 29.762 0.022 0.000 1.394 295 H HN 0.177 nan 8.280 nan 0.000 0.568 296 M N 0.884 120.210 119.600 -0.457 0.000 2.216 296 M HA 0.206 4.686 4.480 0.000 0.000 0.264 296 M C 1.111 177.321 176.300 -0.150 0.000 1.080 296 M CA 1.239 56.334 55.300 -0.343 0.000 1.153 296 M CB -0.422 31.971 32.600 -0.345 0.000 1.356 296 M HN 0.528 nan 8.290 nan 0.000 0.432 297 G N 0.401 109.149 108.800 -0.088 0.000 2.515 297 G HA2 -0.119 3.842 3.960 0.000 0.000 0.686 297 G HA3 -0.119 3.842 3.960 0.000 0.000 0.686 297 G C -0.499 174.393 174.900 -0.013 0.000 1.274 297 G CA -0.349 44.726 45.100 -0.042 0.000 0.874 297 G HN 0.205 nan 8.290 nan 0.000 0.631 298 D N 0.108 120.507 120.400 -0.001 0.000 2.264 298 D HA -0.032 4.608 4.640 0.000 0.000 0.208 298 D C 2.139 178.452 176.300 0.021 0.000 0.966 298 D CA 1.568 55.578 54.000 0.016 0.000 0.864 298 D CB -0.037 40.773 40.800 0.016 0.000 0.933 298 D HN 0.639 nan 8.370 nan 0.000 0.499 299 D N -0.432 119.973 120.400 0.008 0.000 2.269 299 D HA -0.122 4.518 4.640 0.000 0.000 0.208 299 D C 1.577 177.899 176.300 0.036 0.000 0.963 299 D CA 0.602 54.610 54.000 0.014 0.000 0.864 299 D CB -0.125 40.667 40.800 -0.013 0.000 0.936 299 D HN 0.148 nan 8.370 nan 0.000 0.505 300 M N 0.023 119.646 119.600 0.038 0.000 2.491 300 M HA 0.273 4.754 4.480 0.000 0.000 0.259 300 M C 0.247 176.642 176.300 0.159 0.000 1.163 300 M CA -0.009 55.352 55.300 0.103 0.000 1.109 300 M CB 1.611 34.227 32.600 0.027 0.000 1.353 300 M HN -0.079 nan 8.290 nan 0.000 0.500 301 V N 1.467 121.434 119.914 0.088 0.000 3.077 301 V HA 0.440 4.560 4.120 0.000 0.000 0.299 301 V C -1.805 174.317 176.094 0.046 0.000 1.276 301 V CA -0.596 61.738 62.300 0.057 0.000 0.993 301 V CB 2.739 34.602 31.823 0.067 0.000 1.076 301 V HN 0.501 nan 8.190 nan 0.000 0.434 302 Q N 2.657 122.484 119.800 0.044 0.000 2.528 302 Q HA 0.683 5.024 4.340 0.000 0.000 0.289 302 Q C -1.099 174.931 176.000 0.051 0.000 1.091 302 Q CA -0.962 54.871 55.803 0.049 0.000 0.797 302 Q CB 2.494 31.263 28.738 0.052 0.000 1.466 302 Q HN 0.609 nan 8.270 nan 0.000 0.436 303 E N 1.945 122.177 120.200 0.053 0.000 2.384 303 E HA 0.071 4.421 4.350 0.000 0.000 0.266 303 E C -1.585 175.040 176.600 0.042 0.000 1.012 303 E CA -1.278 55.154 56.400 0.054 0.000 0.901 303 E CB 0.773 30.509 29.700 0.060 0.000 0.967 303 E HN 0.416 nan 8.360 nan 0.000 0.435 304 P HA 0.192 nan 4.420 nan 0.000 0.235 304 P C 0.040 177.379 177.300 0.065 0.000 1.177 304 P CA 0.501 63.627 63.100 0.043 0.000 0.785 304 P CB 0.723 32.432 31.700 0.015 0.000 0.885 305 G N -0.865 107.970 108.800 0.058 0.000 2.344 305 G HA2 0.411 4.371 3.960 0.000 0.000 0.282 305 G HA3 0.411 4.371 3.960 0.000 0.000 0.282 305 G C -2.671 172.254 174.900 0.041 0.000 1.281 305 G CA -0.512 44.618 45.100 0.050 0.000 0.877 305 G HN 0.170 nan 8.290 nan 0.000 0.494 306 L N -0.711 120.517 121.223 0.007 0.000 2.465 306 L HA 0.835 5.176 4.340 0.000 0.000 0.257 306 L C -0.740 176.127 176.870 -0.006 0.000 0.988 306 L CA -0.819 54.013 54.840 -0.012 0.000 0.827 306 L CB 2.227 44.175 42.059 -0.186 0.000 1.397 306 L HN 0.659 nan 8.230 nan 0.000 0.410 307 V N 3.701 123.667 119.914 0.086 0.000 2.540 307 V HA 0.613 4.733 4.120 0.000 0.000 0.302 307 V C -0.372 175.791 176.094 0.115 0.000 1.035 307 V CA -0.480 61.877 62.300 0.096 0.000 0.873 307 V CB 1.823 33.728 31.823 0.137 0.000 0.992 307 V HN 0.709 nan 8.190 nan 0.000 0.428 308 M N 5.547 125.150 119.600 0.005 0.000 2.253 308 M HA 0.603 5.083 4.480 0.000 0.000 0.314 308 M C -1.074 175.136 176.300 -0.149 0.000 1.019 308 M CA -0.268 54.972 55.300 -0.101 0.000 0.932 308 M CB 2.157 34.579 32.600 -0.296 0.000 1.606 308 M HN 0.430 nan 8.290 nan 0.000 0.430 309 I N 2.577 123.007 120.570 -0.232 0.000 2.498 309 I HA 0.568 4.738 4.170 0.000 0.000 0.301 309 I C -1.032 174.796 176.117 -0.482 0.000 0.984 309 I CA -0.416 60.780 61.300 -0.174 0.000 1.204 309 I CB 1.183 39.143 38.000 -0.067 0.000 1.362 309 I HN 0.492 nan 8.210 nan 0.000 0.471 310 F N 1.895 121.827 119.950 -0.031 0.000 2.588 310 F HA 0.496 5.023 4.527 0.000 0.000 0.314 310 F C 0.932 176.660 175.800 -0.119 0.000 1.069 310 F CA -0.683 57.276 58.000 -0.068 0.000 0.931 310 F CB 1.838 40.785 39.000 -0.089 0.000 1.260 310 F HN 0.453 nan 8.300 nan 0.000 0.465 311 A N 0.652 123.437 122.820 -0.059 0.000 1.969 311 A HA 0.029 4.349 4.320 0.000 0.000 0.218 311 A C 0.322 177.753 177.584 -0.255 0.000 1.169 311 A CA 1.643 53.501 52.037 -0.299 0.000 0.635 311 A CB -0.846 17.778 19.000 -0.627 0.000 0.810 311 A HN 0.858 nan 8.150 nan 0.000 0.445 312 H N -6.914 112.212 119.070 0.093 0.000 2.935 312 H HA 0.436 4.992 4.556 0.000 0.000 0.297 312 H C 0.440 175.737 175.328 -0.051 0.000 1.423 312 H CA -0.778 55.283 56.048 0.021 0.000 1.161 312 H CB 0.416 30.185 29.762 0.011 0.000 1.841 312 H HN 0.964 nan 8.280 nan 0.000 0.506 313 G N -0.013 108.834 108.800 0.078 0.000 2.157 313 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 313 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 313 G C -0.135 174.641 174.900 -0.206 0.000 0.982 313 G CA 0.070 45.120 45.100 -0.083 0.000 0.650 313 G HN 0.539 nan 8.290 nan 0.000 0.527 314 V N 1.191 120.992 119.914 -0.189 0.000 2.455 314 V HA 0.546 4.666 4.120 0.000 0.000 0.273 314 V C 0.498 176.510 176.094 -0.138 0.000 1.045 314 V CA 0.112 62.272 62.300 -0.233 0.000 0.976 314 V CB 1.308 33.020 31.823 -0.186 0.000 0.993 314 V HN 0.429 nan 8.190 nan 0.000 0.475 315 E N 2.738 122.851 120.200 -0.145 0.000 2.378 315 E HA 0.566 4.916 4.350 0.000 0.000 0.265 315 E C -1.176 175.374 176.600 -0.082 0.000 0.932 315 E CA -1.016 55.327 56.400 -0.095 0.000 0.795 315 E CB 2.141 31.788 29.700 -0.089 0.000 1.296 315 E HN 0.639 nan 8.360 nan 0.000 0.438 316 E N 0.909 121.074 120.200 -0.059 0.000 2.277 316 E HA 0.210 4.560 4.350 0.000 0.000 0.274 316 E C 0.122 176.696 176.600 -0.043 0.000 1.022 316 E CA -0.483 55.887 56.400 -0.049 0.000 0.853 316 E CB 0.695 30.372 29.700 -0.040 0.000 1.086 316 E HN 0.237 nan 8.360 nan 0.000 0.397 317 I N 0.000 120.548 120.570 -0.036 0.000 2.984 317 I HA 0.000 4.170 4.170 0.000 0.000 0.288 317 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 317 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494