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 3lt3_1_A DATA FIRST_RESID 181 DATA SEQUENCE VIPVASPDPA LVNNPVVAAT EPSVVKIRSL XXXXXXVLEG TGFVISPDRV DATA SEQUENCE MTNAHVVAGS NNVTVYAGDK PFEATVVSYD PSVDVAILAV PHLPPPPLVF DATA SEQUENCE AAEPAKTGAD VVVLGYPGGG NFTATPARIR EAIRLSGPDI YGDPEPVTRD DATA SEQUENCE VYTIRADVEQ GDAGGPLIDL NGQVLGVVFG AAIDDAETGF VLTAGEVAGQ DATA SEQUENCE LAKIGATQPV G 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 181 V HA 0.000 nan 4.120 nan 0.000 0.244 181 V C 0.000 176.086 176.094 -0.013 0.000 1.182 181 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 181 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 182 I N 7.333 127.890 120.570 -0.022 0.000 2.396 182 I HA 0.533 4.934 4.170 0.384 0.000 0.289 182 I C -1.688 174.415 176.117 -0.025 0.000 1.056 182 I CA -1.741 59.548 61.300 -0.017 0.000 1.365 182 I CB 1.576 39.569 38.000 -0.012 0.000 1.407 182 I HN 0.620 nan 8.210 nan 0.000 0.509 183 P HA 0.283 nan 4.420 nan 0.000 0.280 183 P C -0.940 176.347 177.300 -0.022 0.000 1.244 183 P CA -0.140 62.948 63.100 -0.021 0.000 0.784 183 P CB 1.131 32.822 31.700 -0.015 0.000 0.913 184 V N -0.668 119.230 119.914 -0.027 0.000 3.160 184 V HA 0.872 5.222 4.120 0.384 0.000 0.310 184 V C -0.052 176.026 176.094 -0.027 0.000 1.181 184 V CA -1.650 60.633 62.300 -0.027 0.000 1.047 184 V CB 1.158 32.961 31.823 -0.034 0.000 1.068 184 V HN 0.657 nan 8.190 nan 0.000 0.441 185 A N 1.753 124.558 122.820 -0.025 0.000 2.507 185 A HA 0.525 5.075 4.320 0.384 0.000 0.235 185 A C 0.864 178.431 177.584 -0.028 0.000 1.070 185 A CA 0.560 52.582 52.037 -0.024 0.000 0.768 185 A CB -0.384 18.602 19.000 -0.023 0.000 1.011 185 A HN 1.976 nan 8.150 nan 0.000 0.502 186 S N 2.240 117.925 115.700 -0.026 0.000 2.560 186 S HA 0.349 5.050 4.470 0.384 0.000 0.284 186 S C -2.503 172.078 174.600 -0.031 0.000 1.327 186 S CA -0.902 57.281 58.200 -0.028 0.000 1.055 186 S CB -0.248 62.938 63.200 -0.024 0.000 0.868 186 S HN 0.535 nan 8.310 nan 0.000 0.506 187 P HA 0.138 nan 4.420 nan 0.000 0.266 187 P C -0.489 176.791 177.300 -0.033 0.000 1.195 187 P CA -0.145 62.933 63.100 -0.038 0.000 0.768 187 P CB 0.273 31.948 31.700 -0.042 0.000 0.838 188 D N 3.833 124.213 120.400 -0.032 0.000 2.363 188 D HA 0.029 4.900 4.640 0.384 0.000 0.263 188 D C -1.503 174.780 176.300 -0.028 0.000 1.258 188 D CA -1.762 52.222 54.000 -0.028 0.000 0.907 188 D CB 0.334 41.117 40.800 -0.027 0.000 1.107 188 D HN 0.148 nan 8.370 nan 0.000 0.495 189 P HA -0.039 nan 4.420 nan 0.000 0.222 189 P C 0.818 178.105 177.300 -0.022 0.000 1.147 189 P CA 0.732 63.817 63.100 -0.025 0.000 0.790 189 P CB 0.178 31.865 31.700 -0.021 0.000 0.780 190 A N -0.560 122.248 122.820 -0.020 0.000 2.172 190 A HA -0.095 4.456 4.320 0.384 0.000 0.216 190 A C 1.972 179.546 177.584 -0.017 0.000 1.154 190 A CA 0.837 52.865 52.037 -0.016 0.000 0.701 190 A CB -1.534 17.458 19.000 -0.015 0.000 0.789 190 A HN 0.162 nan 8.150 nan 0.000 0.465 191 L N 0.048 121.258 121.223 -0.022 0.000 2.353 191 L HA -0.154 4.416 4.340 0.384 0.000 0.220 191 L C 2.475 179.334 176.870 -0.018 0.000 1.133 191 L CA 1.092 55.919 54.840 -0.023 0.000 0.798 191 L CB -0.491 41.548 42.059 -0.032 0.000 0.922 191 L HN 0.473 nan 8.230 nan 0.000 0.445 192 V N -3.554 116.349 119.914 -0.018 0.000 2.626 192 V HA -0.181 4.169 4.120 0.384 0.000 0.252 192 V C 1.405 177.504 176.094 0.008 0.000 1.067 192 V CA 1.998 64.291 62.300 -0.011 0.000 1.081 192 V CB -0.786 31.026 31.823 -0.018 0.000 0.686 192 V HN 0.516 nan 8.190 nan 0.000 0.468 193 N N 0.471 119.172 118.700 0.003 0.000 2.236 193 N HA 0.087 5.058 4.740 0.384 0.000 0.196 193 N C 0.607 176.120 175.510 0.004 0.000 1.114 193 N CA -0.158 52.896 53.050 0.007 0.000 0.859 193 N CB -0.004 38.484 38.487 0.002 0.000 0.982 193 N HN 0.440 nan 8.380 nan 0.000 0.493 194 N N 2.269 120.970 118.700 0.001 0.000 2.412 194 N HA -0.007 4.963 4.740 0.384 0.000 0.258 194 N C -1.772 173.739 175.510 0.001 0.000 1.236 194 N CA -1.043 52.005 53.050 -0.003 0.000 0.882 194 N CB 1.050 39.532 38.487 -0.009 0.000 1.066 194 N HN -0.033 nan 8.380 nan 0.000 0.465 195 P HA -0.154 nan 4.420 nan 0.000 0.219 195 P C 1.457 178.753 177.300 -0.007 0.000 1.144 195 P CA 0.512 63.608 63.100 -0.005 0.000 0.806 195 P CB 0.321 32.017 31.700 -0.008 0.000 0.771 196 V N -0.677 119.233 119.914 -0.007 0.000 2.594 196 V HA -0.202 4.148 4.120 0.384 0.000 0.253 196 V C 2.121 178.216 176.094 0.002 0.000 1.069 196 V CA 1.667 63.960 62.300 -0.010 0.000 1.082 196 V CB -0.667 31.145 31.823 -0.017 0.000 0.680 196 V HN -0.045 nan 8.190 nan 0.000 0.469 197 V N 0.216 120.144 119.914 0.024 0.000 2.270 197 V HA -0.163 4.187 4.120 0.384 0.000 0.245 197 V C 2.719 178.830 176.094 0.029 0.000 1.043 197 V CA 1.998 64.343 62.300 0.075 0.000 1.014 197 V CB -1.148 30.741 31.823 0.110 0.000 0.645 197 V HN 0.600 nan 8.190 nan 0.000 0.447 198 A N -0.155 122.663 122.820 -0.004 0.000 2.015 198 A HA 0.007 4.557 4.320 0.384 0.000 0.219 198 A C 2.328 179.877 177.584 -0.060 0.000 1.163 198 A CA 1.743 53.751 52.037 -0.048 0.000 0.646 198 A CB -0.573 18.410 19.000 -0.029 0.000 0.806 198 A HN 0.557 nan 8.150 nan 0.000 0.448 199 A N -0.461 122.336 122.820 -0.038 0.000 1.968 199 A HA 0.002 4.552 4.320 0.384 0.000 0.217 199 A C 2.255 179.811 177.584 -0.046 0.000 1.169 199 A CA 2.148 54.163 52.037 -0.037 0.000 0.638 199 A CB -0.736 18.247 19.000 -0.027 0.000 0.812 199 A HN 0.679 nan 8.150 nan 0.000 0.446 200 T N -3.509 111.016 114.554 -0.048 0.000 2.990 200 T HA 0.121 4.702 4.350 0.384 0.000 0.249 200 T C 1.554 176.209 174.700 -0.074 0.000 1.039 200 T CA 0.723 62.797 62.100 -0.045 0.000 1.036 200 T CB 0.029 68.878 68.868 -0.032 0.000 0.994 200 T HN 0.518 nan 8.240 nan 0.000 0.489 201 E N 2.428 122.518 120.200 -0.183 0.000 2.065 201 E HA -0.151 4.429 4.350 0.384 0.000 0.201 201 E C -0.755 175.644 176.600 -0.335 0.000 1.016 201 E CA 1.732 57.818 56.400 -0.523 0.000 0.818 201 E CB -0.814 28.434 29.700 -0.753 0.000 0.749 201 E HN 0.406 nan 8.360 nan 0.000 0.453 202 P HA -0.065 nan 4.420 nan 0.000 0.219 202 P C 0.866 178.154 177.300 -0.020 0.000 1.146 202 P CA 1.276 64.326 63.100 -0.083 0.000 0.808 202 P CB 0.140 31.806 31.700 -0.056 0.000 0.779 203 S N -1.507 114.191 115.700 -0.003 0.000 2.548 203 S HA 0.082 4.783 4.470 0.384 0.000 0.215 203 S C 0.710 175.400 174.600 0.150 0.000 0.976 203 S CA 0.050 58.283 58.200 0.056 0.000 0.908 203 S CB -0.089 63.144 63.200 0.055 0.000 0.781 203 S HN -0.081 nan 8.310 nan 0.000 0.519 204 V N 3.514 123.530 119.914 0.170 0.000 2.350 204 V HA 0.458 4.808 4.120 0.384 0.000 0.276 204 V C -0.008 176.353 176.094 0.445 0.000 1.028 204 V CA -0.683 61.818 62.300 0.336 0.000 0.860 204 V CB 1.058 33.125 31.823 0.407 0.000 0.990 204 V HN 0.235 nan 8.190 nan 0.000 0.453 205 V N 2.412 122.571 119.914 0.408 0.000 2.815 205 V HA 0.681 5.032 4.120 0.384 0.000 0.314 205 V C -0.354 175.794 176.094 0.090 0.000 1.064 205 V CA -1.188 61.271 62.300 0.264 0.000 0.952 205 V CB 1.785 33.688 31.823 0.133 0.000 1.020 205 V HN 0.778 nan 8.190 nan 0.000 0.439 206 K N 2.458 122.630 120.400 -0.380 0.000 2.143 206 K HA 0.703 5.254 4.320 0.384 0.000 0.272 206 K C -1.227 175.359 176.600 -0.023 0.000 1.001 206 K CA -0.611 55.360 56.287 -0.526 0.000 0.915 206 K CB 1.189 33.105 32.500 -0.974 0.000 1.047 206 K HN 0.790 nan 8.250 nan 0.000 0.458 207 I N 4.028 124.617 120.570 0.031 0.000 2.436 207 I HA 0.363 4.764 4.170 0.384 0.000 0.289 207 I C -0.366 175.815 176.117 0.106 0.000 1.010 207 I CA -0.628 60.724 61.300 0.087 0.000 1.098 207 I CB 1.848 39.889 38.000 0.068 0.000 1.266 207 I HN 0.480 nan 8.210 nan 0.000 0.434 208 R N 4.223 124.809 120.500 0.142 0.000 2.437 208 R HA 0.628 5.198 4.340 0.384 0.000 0.310 208 R C -0.922 175.423 176.300 0.074 0.000 0.955 208 R CA -0.583 55.592 56.100 0.126 0.000 0.851 208 R CB 2.156 32.583 30.300 0.211 0.000 1.161 208 R HN 0.742 nan 8.270 nan 0.000 0.446 209 S N 3.193 118.923 115.700 0.051 0.000 2.542 209 S HA 0.665 5.366 4.470 0.384 0.000 0.293 209 S C -0.452 174.160 174.600 0.021 0.000 1.089 209 S CA -0.848 57.367 58.200 0.025 0.000 0.961 209 S CB 1.653 64.860 63.200 0.012 0.000 1.062 209 S HN 0.376 nan 8.310 nan 0.000 0.483 218 L N 2.161 123.405 121.223 0.035 0.000 2.312 218 L HA 0.783 5.353 4.340 0.384 0.000 0.281 218 L C -0.118 176.783 176.870 0.053 0.000 1.070 218 L CA 0.341 55.207 54.840 0.044 0.000 0.805 218 L CB 1.501 43.587 42.059 0.045 0.000 1.174 218 L HN 0.399 nan 8.230 nan 0.000 0.434 219 E N 1.161 121.396 120.200 0.060 0.000 2.292 219 E HA 0.710 5.290 4.350 0.384 0.000 0.272 219 E C -0.746 175.905 176.600 0.084 0.000 0.881 219 E CA -0.423 56.016 56.400 0.066 0.000 0.754 219 E CB 2.368 32.100 29.700 0.053 0.000 1.201 219 E HN 0.680 nan 8.360 nan 0.000 0.425 220 G N 1.071 109.929 108.800 0.096 0.000 2.731 220 G HA2 0.517 4.707 3.960 0.384 0.000 0.309 220 G HA3 0.517 4.707 3.960 0.384 0.000 0.309 220 G C -1.125 173.869 174.900 0.158 0.000 1.273 220 G CA -0.429 44.748 45.100 0.129 0.000 0.798 220 G HN 0.404 nan 8.290 nan 0.000 0.509 221 T N -0.984 113.692 114.554 0.202 0.000 2.907 221 T HA 0.789 5.369 4.350 0.384 0.000 0.292 221 T C 0.008 174.857 174.700 0.248 0.000 1.043 221 T CA 0.150 62.416 62.100 0.277 0.000 1.003 221 T CB 1.834 70.911 68.868 0.348 0.000 1.084 221 T HN 1.217 nan 8.240 nan 0.000 0.483 222 G N 0.756 109.717 108.800 0.267 0.000 2.766 222 G HA2 0.831 5.021 3.960 0.384 0.000 0.288 222 G HA3 0.831 5.021 3.960 0.384 0.000 0.288 222 G C -1.840 173.266 174.900 0.344 0.000 1.408 222 G CA -0.944 44.291 45.100 0.225 0.000 0.852 222 G HN 0.749 nan 8.290 nan 0.000 0.487 223 F N -1.690 118.319 119.950 0.099 0.000 2.645 223 F HA 0.695 5.315 4.527 0.154 0.000 0.310 223 F C -0.677 175.141 175.800 0.031 0.000 1.102 223 F CA -1.540 56.501 58.000 0.068 0.000 0.952 223 F CB 1.384 40.412 39.000 0.048 0.000 1.326 223 F HN 0.386 nan 8.300 nan 0.000 0.456 224 V N 3.468 123.454 119.914 0.120 0.000 2.479 224 V HA 0.073 4.424 4.120 0.384 0.000 0.281 224 V C 1.010 177.127 176.094 0.039 0.000 1.031 224 V CA 0.196 62.502 62.300 0.009 0.000 1.038 224 V CB 0.292 32.125 31.823 0.017 0.000 0.981 224 V HN 0.840 nan 8.190 nan 0.000 0.478 225 I N 2.201 122.732 120.570 -0.065 0.000 3.526 225 I HA 0.314 4.714 4.170 0.384 0.000 0.294 225 I C 0.825 176.973 176.117 0.052 0.000 1.229 225 I CA 0.298 61.612 61.300 0.024 0.000 1.408 225 I CB 0.325 38.322 38.000 -0.006 0.000 1.127 225 I HN 0.637 nan 8.210 nan 0.000 0.439 226 S N -0.699 115.005 115.700 0.006 0.000 2.588 226 S HA 0.543 5.243 4.470 0.384 0.000 0.269 226 S C -3.073 171.513 174.600 -0.022 0.000 1.157 226 S CA -1.292 56.911 58.200 0.005 0.000 0.824 226 S CB 0.952 64.157 63.200 0.009 0.000 1.126 226 S HN -0.217 nan 8.310 nan 0.000 0.464 227 P HA 0.185 nan 4.420 nan 0.000 0.258 227 P C -0.508 176.754 177.300 -0.063 0.000 1.172 227 P CA 1.238 64.311 63.100 -0.045 0.000 0.762 227 P CB -0.183 31.494 31.700 -0.039 0.000 0.764 228 D N 1.006 121.355 120.400 -0.086 0.000 3.041 228 D HA -0.165 4.705 4.640 0.384 0.000 0.220 228 D C -0.165 176.085 176.300 -0.083 0.000 1.157 228 D CA 1.208 55.147 54.000 -0.101 0.000 0.876 228 D CB -0.712 40.022 40.800 -0.110 0.000 1.107 228 D HN 0.397 nan 8.370 nan 0.000 0.422 229 R N -0.174 120.281 120.500 -0.075 0.000 2.532 229 R HA 0.640 5.211 4.340 0.384 0.000 0.297 229 R C -0.575 175.670 176.300 -0.092 0.000 0.984 229 R CA -0.722 55.336 56.100 -0.070 0.000 0.884 229 R CB 2.202 32.470 30.300 -0.053 0.000 1.182 229 R HN -0.091 nan 8.270 nan 0.000 0.442 230 V N 4.127 123.981 119.914 -0.100 0.000 2.448 230 V HA 0.449 4.800 4.120 0.384 0.000 0.295 230 V C 0.276 176.269 176.094 -0.169 0.000 1.025 230 V CA -0.704 61.513 62.300 -0.138 0.000 0.859 230 V CB 2.039 33.811 31.823 -0.086 0.000 0.988 230 V HN 0.642 nan 8.190 nan 0.000 0.431 231 M N 4.055 123.460 119.600 -0.325 0.000 2.188 231 M HA 0.530 5.240 4.480 0.384 0.000 0.357 231 M C -0.194 175.984 176.300 -0.204 0.000 1.204 231 M CA 0.380 55.507 55.300 -0.288 0.000 1.095 231 M CB 1.389 33.750 32.600 -0.400 0.000 1.604 231 M HN 0.836 nan 8.290 nan 0.000 0.464 232 T N 2.465 116.990 114.554 -0.047 0.000 2.696 232 T HA 0.338 4.919 4.350 0.384 0.000 0.291 232 T C -1.207 173.548 174.700 0.091 0.000 1.095 232 T CA -0.755 61.374 62.100 0.048 0.000 1.026 232 T CB 1.487 70.389 68.868 0.056 0.000 1.390 232 T HN 0.798 nan 8.240 nan 0.000 0.513 233 N N 0.525 119.305 118.700 0.134 0.000 2.475 233 N HA 0.449 5.419 4.740 0.384 0.000 0.267 233 N C 1.019 176.602 175.510 0.122 0.000 1.169 233 N CA 0.469 53.614 53.050 0.158 0.000 0.947 233 N CB 1.070 39.683 38.487 0.211 0.000 1.061 233 N HN 0.658 nan 8.380 nan 0.000 0.466 234 A N 3.904 126.764 122.820 0.066 0.000 1.972 234 A HA -0.172 4.378 4.320 0.384 0.000 0.219 234 A C 1.605 179.236 177.584 0.079 0.000 1.169 234 A CA 1.203 53.287 52.037 0.078 0.000 0.635 234 A CB -0.668 18.299 19.000 -0.054 0.000 0.810 234 A HN 0.871 nan 8.150 nan 0.000 0.446 235 H N -0.837 118.344 119.070 0.184 0.000 2.457 235 H HA -0.029 4.752 4.556 0.375 0.000 0.294 235 H C 2.207 177.592 175.328 0.095 0.000 1.064 235 H CA 1.495 57.630 56.048 0.144 0.000 1.330 235 H CB -0.304 29.530 29.762 0.119 0.000 1.395 235 H HN 0.334 nan 8.280 nan 0.000 0.541 236 V N 1.242 121.269 119.914 0.189 0.000 2.358 236 V HA -0.156 4.194 4.120 0.384 0.000 0.246 236 V C 2.509 178.639 176.094 0.060 0.000 1.047 236 V CA 1.696 64.067 62.300 0.119 0.000 1.035 236 V CB -0.388 31.504 31.823 0.115 0.000 0.658 236 V HN 0.380 nan 8.190 nan 0.000 0.452 237 V N -1.820 118.113 119.914 0.031 0.000 3.542 237 V HA 0.551 4.901 4.120 0.384 0.000 0.296 237 V C 1.049 177.041 176.094 -0.170 0.000 1.364 237 V CA -0.124 62.151 62.300 -0.041 0.000 1.118 237 V CB -0.674 31.132 31.823 -0.029 0.000 0.972 237 V HN 0.281 nan 8.190 nan 0.000 0.430 238 A N 1.557 124.274 122.820 -0.173 0.000 2.524 238 A HA 0.431 4.981 4.320 0.384 0.000 0.271 238 A C 1.674 179.055 177.584 -0.338 0.000 1.097 238 A CA 0.910 52.711 52.037 -0.394 0.000 0.791 238 A CB -1.366 17.598 19.000 -0.060 0.000 1.028 238 A HN 2.096 nan 8.150 nan 0.000 0.518 239 G N 1.868 110.368 108.800 -0.499 0.000 2.221 239 G HA2 -0.164 4.026 3.960 0.384 0.000 0.265 239 G HA3 -0.164 4.026 3.960 0.384 0.000 0.265 239 G C 0.361 175.167 174.900 -0.157 0.000 1.041 239 G CA 0.599 45.539 45.100 -0.266 0.000 0.807 239 G HN 1.598 nan 8.290 nan 0.000 0.502 240 S N -0.948 114.657 115.700 -0.157 0.000 2.508 240 S HA 0.661 5.361 4.470 0.384 0.000 0.284 240 S C 1.206 175.763 174.600 -0.072 0.000 1.192 240 S CA 0.963 59.110 58.200 -0.088 0.000 1.070 240 S CB 0.950 64.109 63.200 -0.068 0.000 1.004 240 S HN 1.301 nan 8.310 nan 0.000 0.493 241 N N 3.405 122.077 118.700 -0.047 0.000 2.254 241 N HA 0.163 5.133 4.740 0.384 0.000 0.190 241 N C 0.249 175.744 175.510 -0.026 0.000 1.107 241 N CA -0.143 52.886 53.050 -0.035 0.000 0.869 241 N CB -0.044 38.426 38.487 -0.028 0.000 0.983 241 N HN 0.603 nan 8.380 nan 0.000 0.487 242 N N 1.132 119.819 118.700 -0.023 0.000 2.904 242 N HA 0.280 5.250 4.740 0.384 0.000 0.257 242 N C -1.704 173.798 175.510 -0.013 0.000 1.363 242 N CA 0.038 53.078 53.050 -0.015 0.000 0.856 242 N CB 0.916 39.398 38.487 -0.008 0.000 1.166 242 N HN 0.061 nan 8.380 nan 0.000 0.499 243 V N 1.760 121.662 119.914 -0.019 0.000 2.398 243 V HA 0.462 4.812 4.120 0.384 0.000 0.286 243 V C 0.361 176.434 176.094 -0.035 0.000 1.026 243 V CA -0.369 61.921 62.300 -0.017 0.000 0.868 243 V CB 1.584 33.396 31.823 -0.019 0.000 0.982 243 V HN 0.306 nan 8.190 nan 0.000 0.443 244 T N 4.148 118.673 114.554 -0.049 0.000 2.829 244 T HA 0.597 5.178 4.350 0.384 0.000 0.280 244 T C -0.470 174.118 174.700 -0.187 0.000 0.999 244 T CA -0.431 61.575 62.100 -0.156 0.000 0.983 244 T CB 1.910 70.630 68.868 -0.246 0.000 0.968 244 T HN 0.326 nan 8.240 nan 0.000 0.446 245 V N 3.642 123.430 119.914 -0.211 0.000 2.417 245 V HA 0.390 4.740 4.120 0.384 0.000 0.291 245 V C -1.261 174.736 176.094 -0.163 0.000 1.024 245 V CA -0.819 61.419 62.300 -0.103 0.000 0.861 245 V CB 0.858 32.681 31.823 -0.001 0.000 0.985 245 V HN 0.832 nan 8.190 nan 0.000 0.436 246 Y N 3.441 123.781 120.300 0.066 0.000 2.417 246 Y HA 0.558 5.334 4.550 0.377 0.000 0.336 246 Y C 0.909 176.876 175.900 0.112 0.000 0.961 246 Y CA -0.187 57.965 58.100 0.086 0.000 1.215 246 Y CB 1.607 40.045 38.460 -0.037 0.000 1.120 246 Y HN 0.706 nan 8.280 nan 0.000 0.499 247 A N 2.952 125.989 122.820 0.362 0.000 1.844 247 A HA 0.272 4.823 4.320 0.384 0.000 0.212 247 A C 1.534 179.255 177.584 0.229 0.000 1.221 247 A CA 1.039 53.220 52.037 0.240 0.000 0.607 247 A CB -0.563 18.527 19.000 0.150 0.000 0.878 247 A HN 0.834 nan 8.150 nan 0.000 0.451 248 G N -1.906 107.045 108.800 0.253 0.000 4.876 248 G HA2 0.475 4.665 3.960 0.384 0.000 0.304 248 G HA3 0.475 4.665 3.960 0.384 0.000 0.304 248 G C 0.202 175.205 174.900 0.172 0.000 1.396 248 G CA 1.195 46.401 45.100 0.177 0.000 0.978 248 G HN 1.255 nan 8.290 nan 0.000 0.565 249 D N 0.105 120.623 120.400 0.197 0.000 3.059 249 D HA -0.226 4.644 4.640 0.384 0.000 0.213 249 D C 0.655 177.067 176.300 0.186 0.000 1.144 249 D CA 1.852 55.946 54.000 0.157 0.000 0.975 249 D CB -2.017 38.841 40.800 0.098 0.000 1.125 249 D HN 0.921 nan 8.370 nan 0.000 0.412 250 K N -0.413 120.112 120.400 0.208 0.000 2.244 250 K HA 0.702 5.252 4.320 0.384 0.000 0.260 250 K C -3.279 173.298 176.600 -0.040 0.000 0.951 250 K CA -1.957 54.370 56.287 0.067 0.000 0.826 250 K CB 3.207 35.684 32.500 -0.038 0.000 1.108 250 K HN 0.174 nan 8.250 nan 0.000 0.433 251 P HA 0.229 nan 4.420 nan 0.000 0.279 251 P C -1.226 175.667 177.300 -0.679 0.000 1.239 251 P CA -0.294 62.506 63.100 -0.499 0.000 0.789 251 P CB 0.368 31.839 31.700 -0.383 0.000 0.933 252 F N -0.174 119.619 119.950 -0.261 0.000 2.569 252 F HA 0.306 5.064 4.527 0.386 0.000 0.312 252 F C 0.631 176.339 175.800 -0.153 0.000 1.109 252 F CA -0.984 56.931 58.000 -0.142 0.000 0.919 252 F CB 1.871 40.820 39.000 -0.085 0.000 1.211 252 F HN 0.178 nan 8.300 nan 0.000 0.446 253 E N 2.197 122.435 120.200 0.062 0.000 2.290 253 E HA 0.601 5.181 4.350 0.384 0.000 0.277 253 E C -0.930 175.688 176.600 0.031 0.000 1.035 253 E CA -0.073 56.334 56.400 0.011 0.000 0.873 253 E CB 0.945 30.647 29.700 0.003 0.000 1.029 253 E HN 0.677 nan 8.360 nan 0.000 0.419 254 A N 3.466 126.285 122.820 -0.001 0.000 2.350 254 A HA 0.813 5.363 4.320 0.384 0.000 0.318 254 A C -0.768 176.810 177.584 -0.011 0.000 1.132 254 A CA -0.632 51.402 52.037 -0.005 0.000 0.811 254 A CB 1.656 20.648 19.000 -0.014 0.000 1.313 254 A HN 0.598 nan 8.150 nan 0.000 0.454 255 T N 0.738 115.285 114.554 -0.012 0.000 2.991 255 T HA 0.415 4.995 4.350 0.384 0.000 0.303 255 T C -0.697 173.994 174.700 -0.015 0.000 1.015 255 T CA -0.434 61.657 62.100 -0.014 0.000 1.007 255 T CB 1.322 70.184 68.868 -0.010 0.000 1.034 255 T HN 0.552 nan 8.240 nan 0.000 0.446 256 V N 4.323 124.225 119.914 -0.020 0.000 2.409 256 V HA 0.052 4.402 4.120 0.384 0.000 0.270 256 V C 1.580 177.677 176.094 0.005 0.000 1.019 256 V CA 0.172 62.466 62.300 -0.010 0.000 1.066 256 V CB -0.114 31.684 31.823 -0.041 0.000 1.021 256 V HN 0.892 nan 8.190 nan 0.000 0.476 257 V N 1.437 121.358 119.914 0.012 0.000 3.565 257 V HA 0.335 4.685 4.120 0.384 0.000 0.260 257 V C 0.738 176.847 176.094 0.026 0.000 1.231 257 V CA 0.326 62.634 62.300 0.013 0.000 1.100 257 V CB 0.487 32.310 31.823 -0.001 0.000 0.807 257 V HN 0.646 nan 8.190 nan 0.000 0.454 258 S N 0.712 116.438 115.700 0.042 0.000 2.746 258 S HA 0.646 5.346 4.470 0.384 0.000 0.273 258 S C -1.500 173.164 174.600 0.106 0.000 1.172 258 S CA -0.303 57.925 58.200 0.046 0.000 1.116 258 S CB 1.084 64.289 63.200 0.009 0.000 1.057 258 S HN 0.518 nan 8.310 nan 0.000 0.483 259 Y N 2.364 122.643 120.300 -0.035 0.000 2.406 259 Y HA 0.608 5.384 4.550 0.377 0.000 0.340 259 Y C -1.441 174.435 175.900 -0.041 0.000 0.975 259 Y CA -0.722 57.353 58.100 -0.042 0.000 1.056 259 Y CB 1.332 39.770 38.460 -0.038 0.000 1.210 259 Y HN 0.486 nan 8.280 nan 0.000 0.448 260 D N 7.544 127.540 120.400 -0.673 0.000 2.788 260 D HA 0.341 5.212 4.640 0.384 0.000 0.247 260 D C -2.385 173.474 176.300 -0.734 0.000 1.236 260 D CA -2.187 51.499 54.000 -0.523 0.000 0.898 260 D CB 2.950 43.591 40.800 -0.265 0.000 1.401 260 D HN 0.289 nan 8.370 nan 0.000 0.549 261 P HA -0.089 nan 4.420 nan 0.000 0.223 261 P C 0.918 178.088 177.300 -0.217 0.000 1.144 261 P CA 0.894 63.780 63.100 -0.358 0.000 0.783 261 P CB 0.226 31.858 31.700 -0.113 0.000 0.771 262 S N -2.608 112.974 115.700 -0.196 0.000 2.605 262 S HA 0.188 4.888 4.470 0.384 0.000 0.217 262 S C 0.459 174.978 174.600 -0.136 0.000 0.958 262 S CA -0.284 57.842 58.200 -0.123 0.000 0.919 262 S CB -0.514 62.631 63.200 -0.092 0.000 0.780 262 S HN -0.156 nan 8.310 nan 0.000 0.507 263 V N 1.731 121.524 119.914 -0.202 0.000 2.735 263 V HA 0.341 4.691 4.120 0.384 0.000 0.310 263 V C 0.064 176.042 176.094 -0.194 0.000 1.061 263 V CA -0.773 61.418 62.300 -0.182 0.000 0.913 263 V CB 2.074 33.783 31.823 -0.189 0.000 1.005 263 V HN 0.198 nan 8.190 nan 0.000 0.428 264 D N 1.272 121.596 120.400 -0.126 0.000 2.234 264 D HA -0.016 4.854 4.640 0.384 0.000 0.205 264 D C 0.657 176.929 176.300 -0.045 0.000 0.962 264 D CA 1.165 55.124 54.000 -0.069 0.000 0.855 264 D CB 0.786 41.559 40.800 -0.045 0.000 0.951 264 D HN 0.488 nan 8.370 nan 0.000 0.500 265 V N -1.767 118.116 119.914 -0.053 0.000 2.732 265 V HA 0.840 5.190 4.120 0.384 0.000 0.310 265 V C -0.396 175.689 176.094 -0.015 0.000 1.053 265 V CA -0.962 61.335 62.300 -0.005 0.000 0.957 265 V CB 1.808 33.638 31.823 0.011 0.000 1.018 265 V HN 0.022 nan 8.190 nan 0.000 0.452 266 A N 3.934 126.769 122.820 0.024 0.000 2.498 266 A HA 0.881 5.431 4.320 0.384 0.000 0.298 266 A C -1.016 176.577 177.584 0.013 0.000 1.075 266 A CA -0.759 51.308 52.037 0.050 0.000 0.714 266 A CB 1.651 20.735 19.000 0.140 0.000 1.299 266 A HN 0.774 nan 8.150 nan 0.000 0.407 267 I N 1.851 122.427 120.570 0.011 0.000 2.377 267 I HA 0.383 4.783 4.170 0.384 0.000 0.293 267 I C -0.481 175.630 176.117 -0.010 0.000 0.987 267 I CA -0.321 60.968 61.300 -0.018 0.000 1.185 267 I CB 0.955 38.941 38.000 -0.022 0.000 1.341 267 I HN 0.503 nan 8.210 nan 0.000 0.455 268 L N 5.038 126.244 121.223 -0.028 0.000 2.317 268 L HA 0.655 5.225 4.340 0.384 0.000 0.281 268 L C 0.390 177.239 176.870 -0.034 0.000 1.024 268 L CA -0.806 54.019 54.840 -0.025 0.000 0.810 268 L CB 1.793 43.837 42.059 -0.025 0.000 1.240 268 L HN 0.653 nan 8.230 nan 0.000 0.427 269 A N 3.590 126.394 122.820 -0.026 0.000 2.269 269 A HA 0.620 5.171 4.320 0.384 0.000 0.302 269 A C -0.332 177.235 177.584 -0.028 0.000 1.266 269 A CA -0.357 51.661 52.037 -0.031 0.000 0.894 269 A CB 0.435 19.421 19.000 -0.024 0.000 1.147 269 A HN 0.452 nan 8.150 nan 0.000 0.537 270 V N 5.276 125.164 119.914 -0.044 0.000 2.320 270 V HA 0.252 4.602 4.120 0.384 0.000 0.268 270 V C -2.600 173.462 176.094 -0.053 0.000 1.021 270 V CA -1.575 60.703 62.300 -0.037 0.000 0.813 270 V CB 0.916 32.696 31.823 -0.072 0.000 1.054 270 V HN 0.723 nan 8.190 nan 0.000 0.444 271 P HA 0.170 nan 4.420 nan 0.000 0.268 271 P C 0.397 177.714 177.300 0.028 0.000 1.205 271 P CA 0.433 63.488 63.100 -0.075 0.000 0.771 271 P CB 0.097 31.791 31.700 -0.010 0.000 0.858 272 H N -1.704 117.365 119.070 -0.002 0.000 2.899 272 H HA -0.178 4.608 4.556 0.384 0.000 0.282 272 H C -0.079 175.202 175.328 -0.079 0.000 1.198 272 H CA 0.008 56.068 56.048 0.020 0.000 1.140 272 H CB -1.721 28.104 29.762 0.105 0.000 1.317 272 H HN 0.290 nan 8.280 nan 0.000 0.375 273 L N 2.718 123.829 121.223 -0.187 0.000 2.325 273 L HA 0.231 4.801 4.340 0.384 0.000 0.284 273 L C -1.232 175.471 176.870 -0.279 0.000 1.089 273 L CA -1.185 53.359 54.840 -0.494 0.000 0.836 273 L CB 1.048 42.836 42.059 -0.452 0.000 1.184 273 L HN -0.224 nan 8.230 nan 0.000 0.444 274 P HA -0.054 nan 4.420 nan 0.000 0.214 274 P C -1.940 175.313 177.300 -0.078 0.000 1.163 274 P CA 0.549 63.598 63.100 -0.086 0.000 0.883 274 P CB -1.228 30.464 31.700 -0.013 0.000 0.788 275 P HA 0.089 nan 4.420 nan 0.000 0.267 275 P C -2.485 174.789 177.300 -0.043 0.000 1.200 275 P CA -0.803 62.265 63.100 -0.054 0.000 0.772 275 P CB -0.600 31.071 31.700 -0.048 0.000 0.855 276 P HA 0.260 nan 4.420 nan 0.000 0.276 276 P C -2.510 174.791 177.300 0.002 0.000 1.244 276 P CA -1.970 61.122 63.100 -0.013 0.000 0.801 276 P CB -0.660 31.035 31.700 -0.008 0.000 1.006 277 P HA 0.148 nan 4.420 nan 0.000 0.272 277 P C -0.237 177.086 177.300 0.038 0.000 1.223 277 P CA 0.211 63.333 63.100 0.036 0.000 0.784 277 P CB 0.612 32.334 31.700 0.037 0.000 0.923 278 L N 1.460 122.723 121.223 0.066 0.000 2.379 278 L HA 0.394 4.964 4.340 0.384 0.000 0.269 278 L C 0.289 177.128 176.870 -0.051 0.000 1.084 278 L CA -1.104 53.729 54.840 -0.012 0.000 0.802 278 L CB 1.187 43.206 42.059 -0.066 0.000 1.175 278 L HN 0.099 nan 8.230 nan 0.000 0.448 279 V N 1.701 121.564 119.914 -0.085 0.000 2.435 279 V HA 0.319 4.669 4.120 0.384 0.000 0.290 279 V C -0.172 175.867 176.094 -0.091 0.000 1.030 279 V CA -0.540 61.745 62.300 -0.026 0.000 0.881 279 V CB 1.431 33.267 31.823 0.021 0.000 0.983 279 V HN 0.343 nan 8.190 nan 0.000 0.445 280 F N 2.625 122.615 119.950 0.066 0.000 2.429 280 F HA 0.522 5.265 4.527 0.361 0.000 0.348 280 F C 1.019 176.843 175.800 0.042 0.000 1.109 280 F CA 0.014 58.049 58.000 0.060 0.000 1.232 280 F CB 0.854 39.903 39.000 0.082 0.000 1.157 280 F HN 0.593 nan 8.300 nan 0.000 0.564 281 A N 2.356 125.310 122.820 0.223 0.000 2.477 281 A HA 0.467 5.018 4.320 0.384 0.000 0.246 281 A C 0.887 178.562 177.584 0.152 0.000 1.078 281 A CA 0.177 52.299 52.037 0.142 0.000 0.770 281 A CB 0.186 19.248 19.000 0.104 0.000 1.011 281 A HN 0.997 nan 8.150 nan 0.000 0.494 282 A N 1.728 124.610 122.820 0.103 0.000 2.081 282 A HA 0.200 4.750 4.320 0.384 0.000 0.214 282 A C 0.718 178.344 177.584 0.070 0.000 1.158 282 A CA 0.573 52.659 52.037 0.081 0.000 0.724 282 A CB 0.037 19.073 19.000 0.061 0.000 0.826 282 A HN 0.739 nan 8.150 nan 0.000 0.463 283 E N 1.212 121.455 120.200 0.072 0.000 2.183 283 E HA 0.394 4.974 4.350 0.384 0.000 0.271 283 E C -2.666 173.992 176.600 0.097 0.000 0.919 283 E CA -2.200 54.240 56.400 0.068 0.000 0.781 283 E CB 1.042 30.771 29.700 0.048 0.000 1.140 283 E HN 0.216 nan 8.360 nan 0.000 0.402 284 P HA 0.120 nan 4.420 nan 0.000 0.268 284 P C -0.625 176.768 177.300 0.154 0.000 1.205 284 P CA -0.247 62.970 63.100 0.195 0.000 0.771 284 P CB 0.609 32.407 31.700 0.164 0.000 0.858 285 A N 3.485 126.396 122.820 0.152 0.000 2.386 285 A HA 0.294 4.844 4.320 0.384 0.000 0.248 285 A C 0.351 177.933 177.584 -0.004 0.000 1.082 285 A CA -0.188 51.806 52.037 -0.072 0.000 0.789 285 A CB 0.083 18.815 19.000 -0.446 0.000 1.025 285 A HN 0.527 nan 8.150 nan 0.000 0.490 286 K N 0.407 120.785 120.400 -0.037 0.000 2.166 286 K HA 0.440 4.990 4.320 0.384 0.000 0.245 286 K C -0.345 176.237 176.600 -0.031 0.000 0.967 286 K CA -0.549 55.735 56.287 -0.005 0.000 0.863 286 K CB 1.427 33.926 32.500 -0.001 0.000 1.107 286 K HN 0.682 nan 8.250 nan 0.000 0.436 287 T N 1.005 115.555 114.554 -0.006 0.000 2.905 287 T HA 0.087 4.667 4.350 0.384 0.000 0.299 287 T C 1.211 175.893 174.700 -0.029 0.000 1.024 287 T CA 1.601 63.692 62.100 -0.015 0.000 1.151 287 T CB 0.201 69.069 68.868 -0.001 0.000 0.987 287 T HN 0.913 nan 8.240 nan 0.000 0.535 288 G N 2.000 110.776 108.800 -0.040 0.000 2.217 288 G HA2 -0.121 4.069 3.960 0.384 0.000 0.246 288 G HA3 -0.121 4.069 3.960 0.384 0.000 0.246 288 G C 0.337 175.208 174.900 -0.048 0.000 0.990 288 G CA -0.032 45.045 45.100 -0.039 0.000 0.627 288 G HN 1.229 nan 8.290 nan 0.000 0.522 289 A N 0.550 123.333 122.820 -0.062 0.000 2.511 289 A HA 0.474 5.024 4.320 0.384 0.000 0.242 289 A C 0.214 177.752 177.584 -0.076 0.000 1.069 289 A CA 0.360 52.356 52.037 -0.069 0.000 0.763 289 A CB 0.253 19.201 19.000 -0.086 0.000 1.001 289 A HN 0.269 nan 8.150 nan 0.000 0.498 290 D N 1.179 121.541 120.400 -0.062 0.000 2.312 290 D HA 0.414 5.284 4.640 0.384 0.000 0.252 290 D C 0.192 176.450 176.300 -0.070 0.000 1.150 290 D CA 0.473 54.437 54.000 -0.061 0.000 0.870 290 D CB 1.286 42.058 40.800 -0.046 0.000 1.153 290 D HN 0.450 nan 8.370 nan 0.000 0.457 291 V N -0.101 119.767 119.914 -0.077 0.000 3.158 291 V HA 0.773 5.123 4.120 0.384 0.000 0.311 291 V C -0.423 175.629 176.094 -0.070 0.000 1.181 291 V CA -0.898 61.353 62.300 -0.082 0.000 1.054 291 V CB 2.072 33.828 31.823 -0.112 0.000 1.085 291 V HN 0.177 nan 8.190 nan 0.000 0.446 292 V N 0.363 120.236 119.914 -0.068 0.000 2.638 292 V HA 0.564 4.914 4.120 0.384 0.000 0.306 292 V C -0.327 175.725 176.094 -0.070 0.000 1.052 292 V CA -0.627 61.634 62.300 -0.065 0.000 0.885 292 V CB 1.685 33.477 31.823 -0.052 0.000 0.999 292 V HN 0.772 nan 8.190 nan 0.000 0.424 293 V N 5.753 125.621 119.914 -0.078 0.000 2.406 293 V HA 0.421 4.771 4.120 0.384 0.000 0.272 293 V C -0.090 175.924 176.094 -0.134 0.000 1.043 293 V CA -0.276 61.977 62.300 -0.078 0.000 0.915 293 V CB 1.223 33.009 31.823 -0.062 0.000 0.988 293 V HN 0.621 nan 8.190 nan 0.000 0.466 294 L N 5.211 126.362 121.223 -0.120 0.000 2.313 294 L HA 0.939 5.509 4.340 0.384 0.000 0.283 294 L C 0.577 177.338 176.870 -0.182 0.000 1.013 294 L CA -0.030 54.680 54.840 -0.216 0.000 0.816 294 L CB 1.531 43.606 42.059 0.026 0.000 1.236 294 L HN 0.838 nan 8.230 nan 0.000 0.419 295 G N 1.428 109.973 108.800 -0.426 0.000 2.490 295 G HA2 0.399 4.589 3.960 0.384 0.000 0.308 295 G HA3 0.399 4.589 3.960 0.384 0.000 0.308 295 G C -2.075 172.559 174.900 -0.443 0.000 1.286 295 G CA -0.391 44.589 45.100 -0.199 0.000 0.825 295 G HN 0.308 nan 8.290 nan 0.000 0.479 296 Y N 0.935 121.225 120.300 -0.016 0.000 2.748 296 Y HA 0.407 5.173 4.550 0.359 0.000 0.359 296 Y C -2.278 173.619 175.900 -0.006 0.000 1.030 296 Y CA -1.799 56.300 58.100 -0.000 0.000 1.169 296 Y CB 1.759 40.257 38.460 0.064 0.000 1.127 296 Y HN 0.149 nan 8.280 nan 0.000 0.644 297 P HA 0.057 nan 4.420 nan 0.000 0.265 297 P C 1.001 178.330 177.300 0.048 0.000 1.193 297 P CA 1.142 64.259 63.100 0.029 0.000 0.765 297 P CB 0.866 32.553 31.700 -0.023 0.000 0.823 298 G N 2.912 111.740 108.800 0.047 0.000 2.180 298 G HA2 -0.202 3.988 3.960 0.384 0.000 0.263 298 G HA3 -0.202 3.988 3.960 0.384 0.000 0.263 298 G C 0.880 175.810 174.900 0.050 0.000 0.989 298 G CA 0.669 45.793 45.100 0.040 0.000 0.692 298 G HN 1.062 nan 8.290 nan 0.000 0.526 299 G N -1.661 107.187 108.800 0.081 0.000 2.198 299 G HA2 0.142 4.332 3.960 0.384 0.000 0.260 299 G HA3 0.142 4.332 3.960 0.384 0.000 0.260 299 G C 1.403 176.345 174.900 0.069 0.000 1.025 299 G CA 1.055 46.200 45.100 0.075 0.000 0.769 299 G HN 1.955 nan 8.290 nan 0.000 0.507 300 G N -0.340 108.526 108.800 0.109 0.000 2.829 300 G HA2 0.508 4.698 3.960 0.384 0.000 0.173 300 G HA3 0.508 4.698 3.960 0.384 0.000 0.173 300 G C 0.370 175.391 174.900 0.203 0.000 1.476 300 G CA -0.154 45.005 45.100 0.097 0.000 1.072 300 G HN 0.358 nan 8.290 nan 0.000 0.577 301 N N -0.638 118.155 118.700 0.155 0.000 2.381 301 N HA 0.204 5.174 4.740 0.384 0.000 0.254 301 N C -0.502 175.072 175.510 0.107 0.000 1.264 301 N CA -0.589 52.585 53.050 0.206 0.000 0.942 301 N CB 0.598 39.158 38.487 0.122 0.000 1.190 301 N HN 0.263 nan 8.380 nan 0.000 0.495 302 F N 1.039 120.902 119.950 -0.146 0.000 2.578 302 F HA 0.105 4.853 4.527 0.369 0.000 0.376 302 F C 0.667 176.297 175.800 -0.283 0.000 1.085 302 F CA 0.072 57.734 58.000 -0.563 0.000 1.260 302 F CB 0.167 38.932 39.000 -0.392 0.000 1.095 302 F HN 0.373 nan 8.300 nan 0.000 0.573 303 T N 3.830 117.804 114.554 -0.966 0.000 2.912 303 T HA 0.770 5.351 4.350 0.384 0.000 0.299 303 T C -0.894 173.316 174.700 -0.816 0.000 1.052 303 T CA -0.758 60.960 62.100 -0.637 0.000 0.996 303 T CB 1.381 70.060 68.868 -0.315 0.000 1.070 303 T HN 0.934 nan 8.240 nan 0.000 0.465 304 A N 2.628 125.162 122.820 -0.476 0.000 2.260 304 A HA 0.657 5.207 4.320 0.384 0.000 0.308 304 A C 0.337 177.806 177.584 -0.193 0.000 1.254 304 A CA -0.683 51.168 52.037 -0.310 0.000 0.874 304 A CB 0.238 19.169 19.000 -0.116 0.000 1.153 304 A HN 0.886 nan 8.150 nan 0.000 0.527 305 T N 5.715 120.167 114.554 -0.171 0.000 2.770 305 T HA 0.467 5.048 4.350 0.384 0.000 0.297 305 T C -2.692 171.957 174.700 -0.086 0.000 0.997 305 T CA -0.983 61.048 62.100 -0.115 0.000 0.949 305 T CB 0.978 69.782 68.868 -0.107 0.000 0.941 305 T HN 0.413 nan 8.240 nan 0.000 0.457 306 P HA 0.389 nan 4.420 nan 0.000 0.265 306 P C -0.955 176.311 177.300 -0.057 0.000 1.193 306 P CA -0.080 62.986 63.100 -0.057 0.000 0.765 306 P CB 0.495 32.166 31.700 -0.047 0.000 0.823 307 A N 3.205 125.990 122.820 -0.058 0.000 2.566 307 A HA 0.848 5.398 4.320 0.384 0.000 0.292 307 A C -1.045 176.500 177.584 -0.065 0.000 1.112 307 A CA -0.672 51.328 52.037 -0.061 0.000 0.707 307 A CB 1.794 20.755 19.000 -0.064 0.000 1.302 307 A HN 0.496 nan 8.150 nan 0.000 0.409 308 R N 0.992 121.450 120.500 -0.069 0.000 2.604 308 R HA 0.480 5.051 4.340 0.384 0.000 0.281 308 R C -1.313 174.936 176.300 -0.084 0.000 1.020 308 R CA -0.784 55.272 56.100 -0.073 0.000 0.899 308 R CB 1.026 31.291 30.300 -0.058 0.000 1.205 308 R HN 0.642 nan 8.270 nan 0.000 0.450 309 I N 5.166 125.674 120.570 -0.103 0.000 2.598 309 I HA 0.010 4.410 4.170 0.384 0.000 0.284 309 I C 1.457 177.535 176.117 -0.066 0.000 1.140 309 I CA 0.675 61.908 61.300 -0.111 0.000 1.420 309 I CB 0.784 38.684 38.000 -0.166 0.000 1.387 309 I HN 0.746 nan 8.210 nan 0.000 0.553 310 R N 3.782 124.251 120.500 -0.053 0.000 2.055 310 R HA 0.171 4.741 4.340 0.384 0.000 0.221 310 R C 0.310 176.604 176.300 -0.010 0.000 1.154 310 R CA 0.562 56.637 56.100 -0.041 0.000 0.975 310 R CB 0.337 30.596 30.300 -0.067 0.000 0.869 310 R HN 0.637 nan 8.270 nan 0.000 0.437 311 E N -0.983 119.230 120.200 0.021 0.000 2.380 311 E HA 0.395 4.976 4.350 0.384 0.000 0.281 311 E C -2.000 174.685 176.600 0.142 0.000 0.999 311 E CA -0.516 55.920 56.400 0.059 0.000 0.800 311 E CB 2.043 31.760 29.700 0.028 0.000 1.228 311 E HN 0.245 nan 8.360 nan 0.000 0.436 312 A N 4.271 127.191 122.820 0.166 0.000 2.260 312 A HA 0.705 5.255 4.320 0.384 0.000 0.308 312 A C -0.356 177.260 177.584 0.054 0.000 1.254 312 A CA -0.367 51.759 52.037 0.149 0.000 0.874 312 A CB -0.279 18.829 19.000 0.180 0.000 1.153 312 A HN 0.477 nan 8.150 nan 0.000 0.527 313 I N -0.759 119.827 120.570 0.027 0.000 2.994 313 I HA 0.580 4.980 4.170 0.384 0.000 0.306 313 I C -0.262 175.870 176.117 0.025 0.000 1.195 313 I CA -1.153 60.168 61.300 0.035 0.000 1.001 313 I CB 1.921 39.960 38.000 0.066 0.000 1.244 313 I HN 0.361 nan 8.210 nan 0.000 0.437 314 R N 2.743 123.257 120.500 0.024 0.000 2.220 314 R HA 0.397 4.967 4.340 0.384 0.000 0.340 314 R C -1.147 175.180 176.300 0.046 0.000 1.076 314 R CA -0.792 55.319 56.100 0.019 0.000 0.920 314 R CB 1.087 31.389 30.300 0.004 0.000 1.062 314 R HN 0.563 nan 8.270 nan 0.000 0.469 315 L N 3.245 124.508 121.223 0.067 0.000 2.282 315 L HA 0.206 4.776 4.340 0.384 0.000 0.287 315 L C -0.663 176.233 176.870 0.042 0.000 1.075 315 L CA 0.388 55.282 54.840 0.090 0.000 0.839 315 L CB 0.965 43.124 42.059 0.168 0.000 1.219 315 L HN 0.361 nan 8.230 nan 0.000 0.434 316 S N 3.054 118.770 115.700 0.027 0.000 2.449 316 S HA 0.847 5.547 4.470 0.384 0.000 0.310 316 S C 0.246 174.844 174.600 -0.003 0.000 1.096 316 S CA -0.388 57.815 58.200 0.005 0.000 1.095 316 S CB 1.548 64.747 63.200 -0.001 0.000 1.007 316 S HN 0.816 nan 8.310 nan 0.000 0.474 317 G N 2.352 111.143 108.800 -0.015 0.000 2.705 317 G HA2 0.748 4.938 3.960 0.384 0.000 0.299 317 G HA3 0.748 4.938 3.960 0.384 0.000 0.299 317 G C -2.800 172.076 174.900 -0.041 0.000 1.315 317 G CA -1.508 43.576 45.100 -0.027 0.000 1.045 317 G HN 0.494 nan 8.290 nan 0.000 0.517 318 P HA 0.227 nan 4.420 nan 0.000 0.276 318 P C -1.125 176.111 177.300 -0.107 0.000 1.244 318 P CA -0.341 62.710 63.100 -0.082 0.000 0.801 318 P CB 1.295 32.941 31.700 -0.090 0.000 1.006 319 D N 1.587 121.898 120.400 -0.149 0.000 2.435 319 D HA 0.110 4.981 4.640 0.384 0.000 0.230 319 D C 0.033 176.145 176.300 -0.314 0.000 1.215 319 D CA -0.286 53.605 54.000 -0.181 0.000 0.947 319 D CB -0.520 40.185 40.800 -0.158 0.000 1.048 319 D HN 0.070 nan 8.370 nan 0.000 0.512 320 I N 4.281 124.731 120.570 -0.200 0.000 2.517 320 I HA 0.008 4.408 4.170 0.384 0.000 0.285 320 I C 0.331 176.379 176.117 -0.115 0.000 1.106 320 I CA -0.376 60.814 61.300 -0.183 0.000 1.402 320 I CB -0.626 37.329 38.000 -0.074 0.000 1.399 320 I HN 0.318 nan 8.210 nan 0.000 0.535 321 Y N 4.038 124.338 120.300 0.001 0.000 2.544 321 Y HA 0.267 5.048 4.550 0.385 0.000 0.330 321 Y C 1.653 177.554 175.900 0.002 0.000 1.136 321 Y CA 0.454 58.554 58.100 0.000 0.000 1.417 321 Y CB 0.561 39.021 38.460 0.000 0.000 1.229 321 Y HN 0.907 nan 8.280 nan 0.000 0.532 322 G N 2.511 111.416 108.800 0.174 0.000 2.184 322 G HA2 -0.330 3.860 3.960 0.384 0.000 0.264 322 G HA3 -0.330 3.860 3.960 0.384 0.000 0.264 322 G C -0.405 174.533 174.900 0.063 0.000 0.975 322 G CA 0.193 45.349 45.100 0.094 0.000 0.642 322 G HN 0.660 nan 8.290 nan 0.000 0.536 323 D N 0.329 120.762 120.400 0.055 0.000 2.280 323 D HA 0.563 5.433 4.640 0.384 0.000 0.236 323 D C 0.064 176.378 176.300 0.023 0.000 1.082 323 D CA -1.690 52.330 54.000 0.034 0.000 0.834 323 D CB 1.424 42.236 40.800 0.020 0.000 1.100 323 D HN 0.068 nan 8.370 nan 0.000 0.486 324 P HA -0.061 nan 4.420 nan 0.000 0.220 324 P C 0.026 177.323 177.300 -0.006 0.000 1.152 324 P CA 0.317 63.419 63.100 0.003 0.000 0.812 324 P CB -0.034 31.664 31.700 -0.004 0.000 0.792 325 E N 2.026 122.234 120.200 0.013 0.000 2.436 325 E HA 0.081 4.662 4.350 0.384 0.000 0.262 325 E C -2.095 174.502 176.600 -0.005 0.000 1.063 325 E CA -1.572 54.840 56.400 0.020 0.000 0.944 325 E CB -0.640 29.101 29.700 0.069 0.000 0.950 325 E HN 0.094 nan 8.360 nan 0.000 0.444 326 P HA -0.107 nan 4.420 nan 0.000 0.265 326 P C 0.220 177.503 177.300 -0.028 0.000 1.187 326 P CA -0.095 62.983 63.100 -0.036 0.000 0.766 326 P CB 0.753 32.418 31.700 -0.059 0.000 0.820 327 V N 0.694 120.589 119.914 -0.033 0.000 2.725 327 V HA 0.017 4.368 4.120 0.384 0.000 0.247 327 V C 1.181 177.258 176.094 -0.028 0.000 1.058 327 V CA 1.519 63.800 62.300 -0.032 0.000 1.080 327 V CB -0.270 31.532 31.823 -0.035 0.000 0.713 327 V HN 0.617 nan 8.190 nan 0.000 0.465 328 T N 0.721 115.255 114.554 -0.033 0.000 2.900 328 T HA 0.640 5.220 4.350 0.384 0.000 0.295 328 T C -0.994 173.678 174.700 -0.047 0.000 1.044 328 T CA -0.612 61.470 62.100 -0.030 0.000 0.995 328 T CB 1.563 70.415 68.868 -0.027 0.000 1.072 328 T HN 0.302 nan 8.240 nan 0.000 0.473 329 R N 2.845 123.322 120.500 -0.039 0.000 2.564 329 R HA 0.332 4.902 4.340 0.384 0.000 0.284 329 R C -1.516 174.756 176.300 -0.047 0.000 1.031 329 R CA -0.923 55.133 56.100 -0.073 0.000 0.904 329 R CB 1.528 31.762 30.300 -0.109 0.000 1.199 329 R HN 0.595 nan 8.270 nan 0.000 0.443 330 D N 3.103 123.452 120.400 -0.085 0.000 2.325 330 D HA 0.210 5.080 4.640 0.384 0.000 0.251 330 D C -0.057 176.173 176.300 -0.117 0.000 1.196 330 D CA 0.214 54.155 54.000 -0.098 0.000 0.866 330 D CB 1.491 42.216 40.800 -0.126 0.000 1.101 330 D HN 0.244 nan 8.370 nan 0.000 0.476 331 V N 0.567 120.438 119.914 -0.072 0.000 3.040 331 V HA 0.583 4.933 4.120 0.384 0.000 0.312 331 V C -1.297 174.734 176.094 -0.106 0.000 1.115 331 V CA -0.933 61.374 62.300 0.013 0.000 0.998 331 V CB 1.682 33.711 31.823 0.342 0.000 1.042 331 V HN 0.213 nan 8.190 nan 0.000 0.433 332 Y N 0.981 121.365 120.300 0.141 0.000 2.341 332 Y HA 0.682 5.452 4.550 0.365 0.000 0.337 332 Y C 1.021 176.900 175.900 -0.035 0.000 1.014 332 Y CA -0.487 57.643 58.100 0.050 0.000 1.111 332 Y CB 1.830 40.316 38.460 0.042 0.000 1.194 332 Y HN 0.909 nan 8.280 nan 0.000 0.462 333 T N 2.858 117.418 114.554 0.011 0.000 2.845 333 T HA 0.740 5.320 4.350 0.384 0.000 0.288 333 T C -0.270 174.346 174.700 -0.139 0.000 0.980 333 T CA -0.653 61.284 62.100 -0.272 0.000 1.071 333 T CB 0.402 69.052 68.868 -0.365 0.000 0.941 333 T HN 0.577 nan 8.240 nan 0.000 0.487 334 I N -0.564 119.900 120.570 -0.176 0.000 2.785 334 I HA 0.665 5.066 4.170 0.384 0.000 0.302 334 I C -0.312 175.738 176.117 -0.112 0.000 1.069 334 I CA -1.702 59.533 61.300 -0.109 0.000 1.045 334 I CB 2.362 40.320 38.000 -0.069 0.000 1.236 334 I HN 0.568 nan 8.210 nan 0.000 0.429 335 R N 3.740 124.190 120.500 -0.084 0.000 2.207 335 R HA 0.813 5.383 4.340 0.384 0.000 0.334 335 R C -1.122 175.143 176.300 -0.059 0.000 1.013 335 R CA -0.138 55.920 56.100 -0.069 0.000 0.858 335 R CB 0.974 31.240 30.300 -0.057 0.000 1.094 335 R HN 1.001 nan 8.270 nan 0.000 0.457 336 A N 3.830 126.618 122.820 -0.054 0.000 2.590 336 A HA 0.197 4.747 4.320 0.384 0.000 0.296 336 A C -1.720 175.841 177.584 -0.040 0.000 1.050 336 A CA -0.959 51.049 52.037 -0.048 0.000 0.697 336 A CB 1.341 20.312 19.000 -0.049 0.000 1.277 336 A HN 0.734 nan 8.150 nan 0.000 0.411 337 D N 1.421 121.798 120.400 -0.039 0.000 2.551 337 D HA 0.345 5.215 4.640 0.384 0.000 0.223 337 D C -0.010 176.271 176.300 -0.032 0.000 1.144 337 D CA 0.485 54.466 54.000 -0.032 0.000 1.025 337 D CB 0.830 41.610 40.800 -0.033 0.000 1.085 337 D HN 0.346 nan 8.370 nan 0.000 0.506 338 V N 1.424 121.323 119.914 -0.024 0.000 2.785 338 V HA 0.309 4.659 4.120 0.384 0.000 0.300 338 V C 0.024 176.113 176.094 -0.008 0.000 1.062 338 V CA -0.199 62.091 62.300 -0.017 0.000 1.029 338 V CB 1.822 33.641 31.823 -0.007 0.000 1.024 338 V HN 0.325 nan 8.190 nan 0.000 0.477 339 E N 2.446 122.645 120.200 -0.002 0.000 2.369 339 E HA 0.279 4.859 4.350 0.384 0.000 0.270 339 E C 0.351 176.965 176.600 0.023 0.000 0.909 339 E CA -0.433 55.971 56.400 0.006 0.000 0.775 339 E CB 2.280 31.981 29.700 0.002 0.000 1.270 339 E HN 0.807 nan 8.360 nan 0.000 0.445 340 Q N 0.998 120.814 119.800 0.026 0.000 2.297 340 Q HA -0.067 4.503 4.340 0.384 0.000 0.208 340 Q C 1.287 177.326 176.000 0.064 0.000 0.981 340 Q CA 1.677 57.504 55.803 0.040 0.000 0.876 340 Q CB -0.254 28.503 28.738 0.031 0.000 0.921 340 Q HN 0.621 nan 8.270 nan 0.000 0.446 341 G N 1.347 110.184 108.800 0.063 0.000 2.471 341 G HA2 -0.194 3.996 3.960 0.384 0.000 0.219 341 G HA3 -0.194 3.996 3.960 0.384 0.000 0.219 341 G C 0.948 175.917 174.900 0.116 0.000 1.125 341 G CA 0.749 45.904 45.100 0.091 0.000 0.775 341 G HN 0.329 nan 8.290 nan 0.000 0.548 342 D N 0.933 121.383 120.400 0.084 0.000 2.363 342 D HA 0.146 5.016 4.640 0.384 0.000 0.226 342 D C 1.560 177.937 176.300 0.129 0.000 1.020 342 D CA 0.294 54.346 54.000 0.087 0.000 0.892 342 D CB 0.153 40.974 40.800 0.036 0.000 0.900 342 D HN 0.286 nan 8.370 nan 0.000 0.531 343 A N 0.085 122.987 122.820 0.137 0.000 2.524 343 A HA 0.401 4.951 4.320 0.384 0.000 0.250 343 A C 1.564 179.272 177.584 0.207 0.000 1.078 343 A CA 0.770 52.911 52.037 0.172 0.000 0.761 343 A CB 0.024 19.120 19.000 0.160 0.000 1.012 343 A HN 0.312 nan 8.150 nan 0.000 0.500 344 G N 1.830 110.777 108.800 0.246 0.000 2.195 344 G HA2 -0.023 4.167 3.960 0.384 0.000 0.246 344 G HA3 -0.023 4.167 3.960 0.384 0.000 0.246 344 G C 0.850 175.953 174.900 0.337 0.000 0.984 344 G CA 0.400 45.664 45.100 0.274 0.000 0.633 344 G HN 1.948 nan 8.290 nan 0.000 0.525 345 G N 1.140 110.101 108.800 0.269 0.000 2.442 345 G HA2 0.581 4.771 3.960 0.384 0.000 0.249 345 G HA3 0.581 4.771 3.960 0.384 0.000 0.249 345 G C -1.751 173.244 174.900 0.158 0.000 1.263 345 G CA -0.319 44.917 45.100 0.227 0.000 0.846 345 G HN 0.298 nan 8.290 nan 0.000 0.555 346 P HA 0.197 nan 4.420 nan 0.000 0.278 346 P C -0.632 176.601 177.300 -0.112 0.000 1.238 346 P CA -0.641 62.318 63.100 -0.234 0.000 0.794 346 P CB 1.793 33.044 31.700 -0.748 0.000 0.955 347 L N 4.245 125.430 121.223 -0.064 0.000 2.264 347 L HA 0.442 5.013 4.340 0.384 0.000 0.289 347 L C -0.473 176.343 176.870 -0.091 0.000 1.044 347 L CA -0.302 54.511 54.840 -0.045 0.000 0.807 347 L CB 0.075 42.147 42.059 0.022 0.000 1.192 347 L HN 0.253 nan 8.230 nan 0.000 0.425 348 I N 4.378 124.889 120.570 -0.098 0.000 2.474 348 I HA 0.323 4.724 4.170 0.384 0.000 0.294 348 I C -0.468 175.600 176.117 -0.082 0.000 1.005 348 I CA -0.795 60.442 61.300 -0.104 0.000 1.113 348 I CB 1.759 39.694 38.000 -0.108 0.000 1.289 348 I HN 0.674 nan 8.210 nan 0.000 0.436 349 D N 5.594 125.949 120.400 -0.074 0.000 2.447 349 D HA 0.130 5.000 4.640 0.384 0.000 0.265 349 D C 0.837 177.107 176.300 -0.051 0.000 1.250 349 D CA -0.314 53.647 54.000 -0.064 0.000 1.046 349 D CB 0.683 41.450 40.800 -0.055 0.000 1.095 349 D HN 0.396 nan 8.370 nan 0.000 0.555 350 L N -0.658 120.539 121.223 -0.043 0.000 2.376 350 L HA -0.043 4.528 4.340 0.384 0.000 0.219 350 L C 1.586 178.439 176.870 -0.027 0.000 1.133 350 L CA 0.570 55.390 54.840 -0.033 0.000 0.816 350 L CB -0.545 41.497 42.059 -0.029 0.000 0.933 350 L HN 0.338 nan 8.230 nan 0.000 0.449 351 N N 0.242 118.926 118.700 -0.027 0.000 2.463 351 N HA -0.003 4.967 4.740 0.384 0.000 0.181 351 N C 1.479 176.973 175.510 -0.026 0.000 1.078 351 N CA 1.075 54.113 53.050 -0.021 0.000 0.902 351 N CB 0.662 39.140 38.487 -0.014 0.000 0.970 351 N HN 0.389 nan 8.380 nan 0.000 0.451 352 G N 0.555 109.333 108.800 -0.037 0.000 2.159 352 G HA2 -0.227 3.964 3.960 0.384 0.000 0.227 352 G HA3 -0.227 3.964 3.960 0.384 0.000 0.227 352 G C -0.140 174.718 174.900 -0.069 0.000 0.986 352 G CA -0.307 44.764 45.100 -0.048 0.000 0.651 352 G HN 0.353 nan 8.290 nan 0.000 0.523 353 Q N -0.249 119.513 119.800 -0.065 0.000 2.235 353 Q HA 0.601 5.171 4.340 0.384 0.000 0.256 353 Q C 0.109 176.040 176.000 -0.115 0.000 0.951 353 Q CA -0.868 54.887 55.803 -0.079 0.000 0.890 353 Q CB 2.615 31.340 28.738 -0.023 0.000 1.279 353 Q HN 0.149 nan 8.270 nan 0.000 0.444 354 V N 3.791 123.581 119.914 -0.205 0.000 2.455 354 V HA 0.005 4.355 4.120 0.384 0.000 0.273 354 V C 1.027 177.136 176.094 0.025 0.000 1.045 354 V CA 0.320 62.462 62.300 -0.264 0.000 0.976 354 V CB 0.372 31.753 31.823 -0.738 0.000 0.993 354 V HN 0.769 nan 8.190 nan 0.000 0.475 355 L N 3.907 125.167 121.223 0.063 0.000 2.307 355 L HA 0.433 5.003 4.340 0.384 0.000 0.211 355 L C 1.171 178.263 176.870 0.370 0.000 1.099 355 L CA 1.101 56.057 54.840 0.193 0.000 0.816 355 L CB 0.071 42.149 42.059 0.032 0.000 0.952 355 L HN 0.879 nan 8.230 nan 0.000 0.455 356 G N -1.240 107.742 108.800 0.304 0.000 2.341 356 G HA2 0.403 4.593 3.960 0.384 0.000 0.299 356 G HA3 0.403 4.593 3.960 0.384 0.000 0.299 356 G C -1.981 173.092 174.900 0.289 0.000 1.274 356 G CA -0.501 44.816 45.100 0.362 0.000 0.853 356 G HN -0.325 nan 8.290 nan 0.000 0.493 357 V N 0.282 120.389 119.914 0.322 0.000 2.577 357 V HA 0.514 4.864 4.120 0.384 0.000 0.303 357 V C 0.297 176.606 176.094 0.359 0.000 1.042 357 V CA -0.785 61.713 62.300 0.329 0.000 0.872 357 V CB 1.539 33.596 31.823 0.390 0.000 0.998 357 V HN 0.731 nan 8.190 nan 0.000 0.423 358 V N 5.893 125.987 119.914 0.300 0.000 2.529 358 V HA 0.077 4.427 4.120 0.384 0.000 0.292 358 V C 0.661 176.975 176.094 0.366 0.000 1.028 358 V CA 0.779 63.251 62.300 0.287 0.000 1.074 358 V CB 0.143 32.066 31.823 0.167 0.000 0.958 358 V HN 0.987 nan 8.190 nan 0.000 0.481 359 F N 2.171 122.221 119.950 0.168 0.000 2.871 359 F HA 0.773 5.508 4.527 0.345 0.000 0.344 359 F C 0.510 176.381 175.800 0.118 0.000 1.078 359 F CA 0.090 58.180 58.000 0.150 0.000 1.149 359 F CB 0.187 39.277 39.000 0.149 0.000 1.087 359 F HN 0.595 nan 8.300 nan 0.000 0.557 360 G N 0.436 108.954 108.800 -0.470 0.000 2.488 360 G HA2 0.703 4.893 3.960 0.384 0.000 0.301 360 G HA3 0.703 4.893 3.960 0.384 0.000 0.301 360 G C -2.128 172.697 174.900 -0.124 0.000 1.339 360 G CA -0.320 44.538 45.100 -0.403 0.000 0.803 360 G HN 0.678 nan 8.290 nan 0.000 0.482 361 A N -1.367 121.430 122.820 -0.039 0.000 2.593 361 A HA 1.002 5.552 4.320 0.384 0.000 0.290 361 A C -0.080 177.602 177.584 0.164 0.000 1.126 361 A CA 0.151 52.271 52.037 0.139 0.000 0.695 361 A CB 1.110 20.137 19.000 0.044 0.000 1.290 361 A HN 2.422 nan 8.150 nan 0.000 0.414 362 A N 0.071 123.040 122.820 0.249 0.000 2.354 362 A HA 0.523 5.073 4.320 0.384 0.000 0.269 362 A C 0.886 178.508 177.584 0.064 0.000 1.109 362 A CA 0.141 52.292 52.037 0.190 0.000 0.800 362 A CB -0.488 18.636 19.000 0.207 0.000 1.045 362 A HN 1.476 nan 8.150 nan 0.000 0.489 363 I N 0.414 121.000 120.570 0.026 0.000 2.400 363 I HA 0.134 4.534 4.170 0.384 0.000 0.248 363 I C 1.818 177.942 176.117 0.011 0.000 1.109 363 I CA 1.907 63.210 61.300 0.005 0.000 1.425 363 I CB -0.852 37.140 38.000 -0.014 0.000 1.094 363 I HN 0.508 nan 8.210 nan 0.000 0.425 364 D N 1.023 121.435 120.400 0.019 0.000 2.271 364 D HA 0.231 5.101 4.640 0.384 0.000 0.206 364 D C 1.037 177.347 176.300 0.017 0.000 0.967 364 D CA 0.867 54.876 54.000 0.015 0.000 0.867 364 D CB -0.822 39.987 40.800 0.015 0.000 0.960 364 D HN 0.645 nan 8.370 nan 0.000 0.509 365 D N -0.490 119.927 120.400 0.027 0.000 2.349 365 D HA 0.684 5.554 4.640 0.384 0.000 0.232 365 D C 0.171 176.481 176.300 0.016 0.000 1.071 365 D CA 0.123 54.136 54.000 0.020 0.000 0.832 365 D CB 1.097 41.911 40.800 0.025 0.000 1.086 365 D HN 0.696 nan 8.370 nan 0.000 0.504 366 A N 1.417 124.240 122.820 0.005 0.000 2.313 366 A HA 0.582 5.132 4.320 0.384 0.000 0.261 366 A C 0.981 178.559 177.584 -0.010 0.000 1.090 366 A CA 0.334 52.371 52.037 -0.001 0.000 0.807 366 A CB -0.061 18.936 19.000 -0.005 0.000 1.055 366 A HN 0.972 nan 8.150 nan 0.000 0.492 367 E N -1.487 118.704 120.200 -0.015 0.000 2.791 367 E HA -0.154 4.426 4.350 0.384 0.000 0.271 367 E C -0.613 175.964 176.600 -0.039 0.000 1.044 367 E CA 1.131 57.515 56.400 -0.026 0.000 0.814 367 E CB -1.944 27.740 29.700 -0.027 0.000 1.400 367 E HN 0.628 nan 8.360 nan 0.000 0.423 368 T N 0.245 114.778 114.554 -0.034 0.000 2.840 368 T HA 0.590 5.170 4.350 0.384 0.000 0.287 368 T C 0.124 174.790 174.700 -0.057 0.000 0.991 368 T CA -0.147 61.912 62.100 -0.070 0.000 0.964 368 T CB 1.755 70.589 68.868 -0.058 0.000 0.954 368 T HN 0.256 nan 8.240 nan 0.000 0.438 369 G N 1.494 110.220 108.800 -0.123 0.000 2.498 369 G HA2 0.763 4.953 3.960 0.384 0.000 0.312 369 G HA3 0.763 4.953 3.960 0.384 0.000 0.312 369 G C -1.511 173.262 174.900 -0.211 0.000 1.230 369 G CA -0.688 44.372 45.100 -0.066 0.000 0.968 369 G HN 0.564 nan 8.290 nan 0.000 0.481 370 F N 0.224 120.089 119.950 -0.142 0.000 2.482 370 F HA 0.560 5.310 4.527 0.371 0.000 0.331 370 F C -0.033 175.783 175.800 0.027 0.000 1.115 370 F CA -0.689 57.225 58.000 -0.143 0.000 0.955 370 F CB 2.796 41.499 39.000 -0.495 0.000 1.136 370 F HN 0.192 nan 8.300 nan 0.000 0.452 371 V N 4.838 125.034 119.914 0.469 0.000 2.531 371 V HA 0.352 4.702 4.120 0.384 0.000 0.301 371 V C -0.201 176.197 176.094 0.505 0.000 1.034 371 V CA -0.978 61.633 62.300 0.518 0.000 0.865 371 V CB 1.904 33.957 31.823 0.383 0.000 0.995 371 V HN 0.531 nan 8.190 nan 0.000 0.424 372 L N 4.370 125.824 121.223 0.385 0.000 2.455 372 L HA 0.303 4.874 4.340 0.384 0.000 0.272 372 L C 1.212 178.125 176.870 0.072 0.000 1.174 372 L CA 0.064 54.935 54.840 0.052 0.000 0.869 372 L CB 0.754 42.754 42.059 -0.098 0.000 1.130 372 L HN 0.869 nan 8.230 nan 0.000 0.474 373 T N -0.151 114.335 114.554 -0.113 0.000 2.802 373 T HA 0.241 4.821 4.350 0.384 0.000 0.305 373 T C 1.280 175.982 174.700 0.002 0.000 1.053 373 T CA -0.185 61.821 62.100 -0.157 0.000 1.058 373 T CB 1.324 69.957 68.868 -0.392 0.000 0.988 373 T HN 0.659 nan 8.240 nan 0.000 0.539 374 A N 1.506 124.381 122.820 0.091 0.000 1.940 374 A HA 0.117 4.668 4.320 0.384 0.000 0.219 374 A C 2.488 179.984 177.584 -0.146 0.000 1.176 374 A CA 1.827 53.861 52.037 -0.004 0.000 0.631 374 A CB -1.663 17.414 19.000 0.129 0.000 0.814 374 A HN 1.112 nan 8.150 nan 0.000 0.446 375 G N -0.461 108.284 108.800 -0.091 0.000 2.418 375 G HA2 -0.225 3.965 3.960 0.384 0.000 0.217 375 G HA3 -0.225 3.965 3.960 0.384 0.000 0.217 375 G C 1.460 176.288 174.900 -0.121 0.000 1.158 375 G CA 1.323 46.360 45.100 -0.104 0.000 0.771 375 G HN 0.572 nan 8.290 nan 0.000 0.545 376 E N 0.638 120.764 120.200 -0.124 0.000 2.047 376 E HA -0.133 4.447 4.350 0.384 0.000 0.191 376 E C 2.761 179.284 176.600 -0.130 0.000 0.987 376 E CA 1.598 57.921 56.400 -0.128 0.000 0.799 376 E CB -0.442 29.170 29.700 -0.146 0.000 0.752 376 E HN 0.361 nan 8.360 nan 0.000 0.449 377 V N -0.849 118.988 119.914 -0.127 0.000 2.407 377 V HA -0.129 4.221 4.120 0.384 0.000 0.248 377 V C 2.285 178.276 176.094 -0.171 0.000 1.055 377 V CA 1.895 64.120 62.300 -0.124 0.000 1.049 377 V CB -1.241 30.539 31.823 -0.071 0.000 0.662 377 V HN 0.303 nan 8.190 nan 0.000 0.455 378 A N 1.446 124.132 122.820 -0.224 0.000 1.877 378 A HA 0.018 4.568 4.320 0.384 0.000 0.216 378 A C 2.442 179.950 177.584 -0.127 0.000 1.186 378 A CA 2.169 54.090 52.037 -0.193 0.000 0.620 378 A CB -1.617 17.267 19.000 -0.193 0.000 0.822 378 A HN 0.750 nan 8.150 nan 0.000 0.443 379 G N -1.128 107.604 108.800 -0.114 0.000 2.422 379 G HA2 -0.220 3.970 3.960 0.384 0.000 0.218 379 G HA3 -0.220 3.970 3.960 0.384 0.000 0.218 379 G C 1.636 176.483 174.900 -0.090 0.000 1.146 379 G CA 1.018 46.062 45.100 -0.092 0.000 0.769 379 G HN 0.637 nan 8.290 nan 0.000 0.547 380 Q N -0.418 119.322 119.800 -0.100 0.000 2.083 380 Q HA 0.130 4.700 4.340 0.384 0.000 0.198 380 Q C 2.664 178.612 176.000 -0.087 0.000 0.969 380 Q CA 0.635 56.380 55.803 -0.097 0.000 0.838 380 Q CB -0.202 28.473 28.738 -0.104 0.000 0.900 380 Q HN 0.421 nan 8.270 nan 0.000 0.436 381 L N 0.164 121.336 121.223 -0.084 0.000 2.191 381 L HA -0.157 4.413 4.340 0.384 0.000 0.212 381 L C 2.405 179.237 176.870 -0.064 0.000 1.103 381 L CA 0.710 55.508 54.840 -0.071 0.000 0.769 381 L CB -0.513 41.504 42.059 -0.071 0.000 0.908 381 L HN 0.218 nan 8.230 nan 0.000 0.438 382 A N 0.128 122.906 122.820 -0.069 0.000 1.898 382 A HA -0.211 4.340 4.320 0.384 0.000 0.216 382 A C 2.283 179.835 177.584 -0.053 0.000 1.181 382 A CA 1.552 53.554 52.037 -0.058 0.000 0.620 382 A CB -0.265 18.699 19.000 -0.059 0.000 0.819 382 A HN 0.194 nan 8.150 nan 0.000 0.442 383 K N -0.109 120.254 120.400 -0.061 0.000 2.063 383 K HA -0.035 4.515 4.320 0.384 0.000 0.208 383 K C 1.635 178.200 176.600 -0.058 0.000 1.048 383 K CA 1.519 57.770 56.287 -0.060 0.000 0.928 383 K CB -0.379 32.078 32.500 -0.072 0.000 0.713 383 K HN 0.580 nan 8.250 nan 0.000 0.442 384 I N -0.450 120.083 120.570 -0.062 0.000 2.202 384 I HA -0.169 4.232 4.170 0.384 0.000 0.242 384 I C 2.295 178.389 176.117 -0.039 0.000 1.091 384 I CA 1.375 62.643 61.300 -0.053 0.000 1.368 384 I CB -0.525 37.442 38.000 -0.054 0.000 1.058 384 I HN 0.300 nan 8.210 nan 0.000 0.410 385 G N 0.396 109.174 108.800 -0.038 0.000 2.432 385 G HA2 -0.217 3.973 3.960 0.384 0.000 0.219 385 G HA3 -0.217 3.973 3.960 0.384 0.000 0.219 385 G C 1.793 176.677 174.900 -0.027 0.000 1.135 385 G CA 0.853 45.935 45.100 -0.030 0.000 0.767 385 G HN 0.492 nan 8.290 nan 0.000 0.550 386 A N 0.559 123.361 122.820 -0.031 0.000 1.930 386 A HA 0.086 4.636 4.320 0.384 0.000 0.215 386 A C 2.571 180.141 177.584 -0.024 0.000 1.176 386 A CA 2.281 54.302 52.037 -0.027 0.000 0.632 386 A CB -0.610 18.372 19.000 -0.030 0.000 0.819 386 A HN 0.456 nan 8.150 nan 0.000 0.445 387 T N -0.980 113.557 114.554 -0.028 0.000 3.067 387 T HA 0.079 4.659 4.350 0.384 0.000 0.257 387 T C 0.991 175.680 174.700 -0.018 0.000 1.105 387 T CA 0.334 62.419 62.100 -0.025 0.000 1.104 387 T CB -0.506 68.343 68.868 -0.031 0.000 0.925 387 T HN 0.705 nan 8.240 nan 0.000 0.498 388 Q N 2.685 122.474 119.800 -0.018 0.000 2.421 388 Q HA 0.427 4.997 4.340 0.384 0.000 0.255 388 Q C -2.430 173.565 176.000 -0.010 0.000 1.013 388 Q CA -1.776 54.020 55.803 -0.012 0.000 0.895 388 Q CB -0.292 28.439 28.738 -0.012 0.000 1.271 388 Q HN 0.168 nan 8.270 nan 0.000 0.460 389 P HA 0.233 nan 4.420 nan 0.000 0.282 389 P C -1.102 176.198 177.300 -0.000 0.000 1.249 389 P CA -0.550 62.549 63.100 -0.003 0.000 0.806 389 P CB 1.319 33.018 31.700 -0.002 0.000 0.984 390 V N -1.137 118.779 119.914 0.005 0.000 2.789 390 V HA 0.841 5.192 4.120 0.384 0.000 0.311 390 V C 0.400 176.504 176.094 0.017 0.000 1.073 390 V CA -0.771 61.535 62.300 0.009 0.000 0.921 390 V CB 1.395 33.223 31.823 0.009 0.000 1.009 390 V HN 0.744 nan 8.190 nan 0.000 0.426 391 G N 0.000 108.810 108.800 0.016 0.000 5.446 391 G HA2 0.000 4.190 3.960 0.384 0.000 0.244 391 G HA3 0.000 4.190 3.960 0.384 0.000 0.244 391 G CA 0.000 45.110 45.100 0.017 0.000 0.502 391 G HN 0.000 nan 8.290 nan 0.000 0.925