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 2a9d_1_B DATA FIRST_RESID 108 DATA SEQUENCE RVNSQKPFNA EPPAELLAER FLTPNELFFT RNHLPVPAVE PSSYRLRVDG DATA SEQUENCE PGGRTLSLSL AELRSRFPKH EVTATLQCAG NRRSEMSRVR PVKGLPWDIG DATA SEQUENCE AISTARWGGA RLRDVLLHAG FPEELQGEWH VCFEGLDADP GGAPYGASIP DATA SEQUENCE YGRALSPAAD VLLAYEMNGT ELPRDHGFPV RVVVPGVVGA RSVKWLRRVA DATA SEQUENCE VSPDESPSHW QQNDYKGFSP CVDWDTVDYR TAPAIQELPV QSAVTQPRPG DATA SEQUENCE AAVPPGELTV KGYAWSGGGR EVVRVDVSLD GGRTWKVARL MGDKAPPGRA DATA SEQUENCE WAWALWELTV PVEAGTELEI VCKAVDSSYN VQPDSVAPIW NLRGVLSTAW DATA SEQUENCE HRVRVSVQD 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 108 R HA 0.000 nan 4.340 nan 0.000 0.208 108 R C 0.000 176.318 176.300 0.029 0.000 0.893 108 R CA 0.000 56.143 56.100 0.072 0.000 0.921 108 R CB 0.000 30.343 30.300 0.071 0.000 0.687 109 V N 5.554 125.459 119.914 -0.014 0.000 2.408 109 V HA 0.154 4.270 4.120 -0.007 0.000 0.267 109 V C 0.632 176.613 176.094 -0.189 0.000 1.047 109 V CA -0.421 61.794 62.300 -0.142 0.000 0.937 109 V CB 1.271 33.057 31.823 -0.062 0.000 0.999 109 V HN 0.750 nan 8.190 nan 0.000 0.472 110 N N 2.630 121.133 118.700 -0.328 0.000 2.424 110 N HA 0.034 4.769 4.740 -0.007 0.000 0.178 110 N C 0.524 175.852 175.510 -0.303 0.000 1.060 110 N CA 0.312 53.146 53.050 -0.360 0.000 0.901 110 N CB 0.819 38.917 38.487 -0.648 0.000 0.979 110 N HN 0.588 nan 8.380 nan 0.000 0.451 111 S N -0.756 114.758 115.700 -0.311 0.000 2.542 111 S HA 0.246 4.711 4.470 -0.007 0.000 0.276 111 S C -0.297 174.206 174.600 -0.162 0.000 1.148 111 S CA -0.520 57.556 58.200 -0.207 0.000 0.886 111 S CB 1.584 64.659 63.200 -0.209 0.000 1.109 111 S HN -0.155 nan 8.310 nan 0.000 0.458 112 Q N 1.852 121.650 119.800 -0.004 0.000 2.387 112 Q HA 0.320 4.655 4.340 -0.007 0.000 0.208 112 Q C -0.410 175.697 176.000 0.178 0.000 0.935 112 Q CA 0.957 56.861 55.803 0.168 0.000 0.891 112 Q CB 0.184 29.001 28.738 0.132 0.000 1.007 112 Q HN 0.625 nan 8.270 nan 0.000 0.548 113 K N 1.945 122.393 120.400 0.081 0.000 2.621 113 K HA 0.326 4.641 4.320 -0.007 0.000 0.233 113 K C -2.369 174.255 176.600 0.040 0.000 0.972 113 K CA -1.187 55.139 56.287 0.065 0.000 0.988 113 K CB 1.827 34.353 32.500 0.044 0.000 1.187 113 K HN 0.055 nan 8.250 nan 0.000 0.471 114 P HA 0.120 nan 4.420 nan 0.000 0.276 114 P C -0.788 176.562 177.300 0.084 0.000 1.252 114 P CA -0.530 62.611 63.100 0.068 0.000 0.802 114 P CB 0.594 32.326 31.700 0.054 0.000 1.035 115 F N 2.147 122.087 119.950 -0.017 0.000 2.438 115 F HA 0.276 4.799 4.527 -0.007 0.000 0.356 115 F C 0.048 175.852 175.800 0.007 0.000 1.099 115 F CA -0.000 57.994 58.000 -0.009 0.000 1.185 115 F CB 0.204 39.201 39.000 -0.005 0.000 1.115 115 F HN 0.180 nan 8.300 nan 0.000 0.526 116 N N 4.854 123.078 118.700 -0.794 0.000 2.336 116 N HA 0.718 5.453 4.740 -0.007 0.000 0.290 116 N C -1.647 173.475 175.510 -0.646 0.000 1.058 116 N CA -0.644 52.101 53.050 -0.508 0.000 0.865 116 N CB 2.026 40.312 38.487 -0.334 0.000 1.581 116 N HN 0.664 nan 8.380 nan 0.000 0.480 117 A N 1.175 123.885 122.820 -0.184 0.000 2.594 117 A HA 0.616 4.931 4.320 -0.007 0.000 0.295 117 A C -1.300 176.540 177.584 0.427 0.000 1.071 117 A CA -0.759 51.273 52.037 -0.008 0.000 0.685 117 A CB 1.862 20.811 19.000 -0.084 0.000 1.285 117 A HN 0.699 nan 8.150 nan 0.000 0.405 118 E N 1.406 121.832 120.200 0.377 0.000 2.312 118 E HA 0.738 5.083 4.350 -0.007 0.000 0.267 118 E C -2.933 173.790 176.600 0.204 0.000 0.894 118 E CA -2.170 54.437 56.400 0.345 0.000 0.773 118 E CB 2.639 32.554 29.700 0.359 0.000 1.241 118 E HN 0.362 nan 8.360 nan 0.000 0.432 119 P HA 0.212 nan 4.420 nan 0.000 0.274 119 P C -2.470 174.886 177.300 0.092 0.000 1.237 119 P CA -1.475 61.692 63.100 0.112 0.000 0.793 119 P CB -0.338 31.410 31.700 0.080 0.000 0.977 120 P HA 0.014 nan 4.420 nan 0.000 0.265 120 P C 0.856 178.192 177.300 0.061 0.000 1.193 120 P CA 0.237 63.378 63.100 0.069 0.000 0.765 120 P CB 0.112 31.846 31.700 0.057 0.000 0.823 121 A N 3.648 126.507 122.820 0.065 0.000 1.948 121 A HA -0.257 4.059 4.320 -0.007 0.000 0.220 121 A C 1.787 179.393 177.584 0.037 0.000 1.177 121 A CA 1.800 53.874 52.037 0.062 0.000 0.636 121 A CB -1.048 17.997 19.000 0.075 0.000 0.815 121 A HN 0.547 nan 8.150 nan 0.000 0.449 122 E N -0.466 119.753 120.200 0.031 0.000 2.265 122 E HA -0.049 4.296 4.350 -0.007 0.000 0.196 122 E C 1.590 178.193 176.600 0.006 0.000 0.996 122 E CA 0.904 57.312 56.400 0.014 0.000 0.832 122 E CB -0.148 29.562 29.700 0.017 0.000 0.756 122 E HN 0.685 nan 8.360 nan 0.000 0.491 123 L N -0.628 120.606 121.223 0.018 0.000 2.642 123 L HA 0.178 4.514 4.340 -0.007 0.000 0.233 123 L C 1.957 178.838 176.870 0.019 0.000 1.077 123 L CA -0.132 54.718 54.840 0.016 0.000 0.879 123 L CB -0.007 42.070 42.059 0.029 0.000 1.151 123 L HN 0.137 nan 8.230 nan 0.000 0.495 124 L N 0.897 122.137 121.223 0.029 0.000 2.030 124 L HA -0.283 4.052 4.340 -0.007 0.000 0.222 124 L C 1.828 178.717 176.870 0.032 0.000 1.082 124 L CA 2.182 57.051 54.840 0.050 0.000 0.785 124 L CB -0.093 42.001 42.059 0.058 0.000 0.895 124 L HN 0.345 nan 8.230 nan 0.000 0.439 125 A N -2.050 120.718 122.820 -0.086 0.000 2.574 125 A HA 0.125 4.441 4.320 -0.007 0.000 0.283 125 A C 1.377 178.851 177.584 -0.183 0.000 1.270 125 A CA -0.349 51.524 52.037 -0.272 0.000 0.945 125 A CB 0.005 18.776 19.000 -0.381 0.000 1.127 125 A HN 0.343 nan 8.150 nan 0.000 0.522 126 E N 0.670 120.824 120.200 -0.076 0.000 2.299 126 E HA 0.032 4.378 4.350 -0.007 0.000 0.193 126 E C 0.311 176.906 176.600 -0.007 0.000 0.998 126 E CA 0.672 57.043 56.400 -0.047 0.000 0.851 126 E CB 0.203 29.890 29.700 -0.023 0.000 0.795 126 E HN 0.536 nan 8.360 nan 0.000 0.492 127 R N -0.375 120.146 120.500 0.036 0.000 2.628 127 R HA 0.206 4.541 4.340 -0.007 0.000 0.288 127 R C 0.500 176.922 176.300 0.203 0.000 0.980 127 R CA -0.470 55.691 56.100 0.100 0.000 0.891 127 R CB 1.005 31.357 30.300 0.086 0.000 1.188 127 R HN -0.064 nan 8.270 nan 0.000 0.450 128 F N 2.547 122.565 119.950 0.113 0.000 2.095 128 F HA -0.055 4.467 4.527 -0.008 0.000 0.298 128 F C 0.318 176.336 175.800 0.365 0.000 1.104 128 F CA 1.425 59.583 58.000 0.263 0.000 1.232 128 F CB 0.245 39.347 39.000 0.169 0.000 0.987 128 F HN 0.276 nan 8.300 nan 0.000 0.475 129 L N 1.723 122.973 121.223 0.046 0.000 2.264 129 L HA 0.255 4.591 4.340 -0.007 0.000 0.289 129 L C 0.095 176.939 176.870 -0.044 0.000 1.044 129 L CA -0.652 54.108 54.840 -0.133 0.000 0.807 129 L CB 1.136 43.144 42.059 -0.085 0.000 1.192 129 L HN -0.142 nan 8.230 nan 0.000 0.425 130 T N 4.380 118.875 114.554 -0.099 0.000 2.799 130 T HA 0.176 4.521 4.350 -0.007 0.000 0.296 130 T C -2.265 172.419 174.700 -0.026 0.000 0.947 130 T CA -1.022 61.050 62.100 -0.047 0.000 1.141 130 T CB 0.492 69.248 68.868 -0.186 0.000 0.891 130 T HN 0.305 nan 8.240 nan 0.000 0.533 131 P HA 0.078 nan 4.420 nan 0.000 0.265 131 P C 0.743 178.038 177.300 -0.008 0.000 1.187 131 P CA -0.195 62.895 63.100 -0.016 0.000 0.766 131 P CB 0.470 32.174 31.700 0.006 0.000 0.820 132 N N 2.018 120.680 118.700 -0.064 0.000 2.192 132 N HA -0.192 4.544 4.740 -0.007 0.000 0.188 132 N C 1.106 176.632 175.510 0.028 0.000 1.013 132 N CA 1.517 54.511 53.050 -0.093 0.000 0.863 132 N CB -0.373 38.040 38.487 -0.122 0.000 0.990 132 N HN 0.555 nan 8.380 nan 0.000 0.430 133 E N -0.088 120.140 120.200 0.046 0.000 2.208 133 E HA 0.029 4.375 4.350 -0.007 0.000 0.193 133 E C 1.623 178.301 176.600 0.129 0.000 0.988 133 E CA 0.491 56.942 56.400 0.086 0.000 0.828 133 E CB -0.108 29.625 29.700 0.054 0.000 0.763 133 E HN 0.363 nan 8.360 nan 0.000 0.478 134 L N -0.431 120.861 121.223 0.116 0.000 2.513 134 L HA 0.197 4.532 4.340 -0.007 0.000 0.222 134 L C 0.409 177.375 176.870 0.161 0.000 1.096 134 L CA -0.505 54.411 54.840 0.125 0.000 0.857 134 L CB 0.108 42.213 42.059 0.076 0.000 1.026 134 L HN 0.097 nan 8.230 nan 0.000 0.469 135 F N 2.594 122.533 119.950 -0.017 0.000 2.602 135 F HA -0.023 4.500 4.527 -0.007 0.000 0.385 135 F C 0.723 176.567 175.800 0.073 0.000 1.063 135 F CA -1.300 56.648 58.000 -0.088 0.000 1.233 135 F CB 0.066 38.830 39.000 -0.394 0.000 1.067 135 F HN -0.048 nan 8.300 nan 0.000 0.564 136 F N 3.871 123.826 119.950 0.008 0.000 2.626 136 F HA 0.350 4.872 4.527 -0.007 0.000 0.354 136 F C -0.141 175.891 175.800 0.387 0.000 1.168 136 F CA -0.607 57.465 58.000 0.119 0.000 1.368 136 F CB -0.272 38.629 39.000 -0.166 0.000 1.092 136 F HN 0.379 nan 8.300 nan 0.000 0.612 137 T N 5.105 119.803 114.554 0.241 0.000 2.840 137 T HA 0.386 4.732 4.350 -0.007 0.000 0.287 137 T C -0.773 174.047 174.700 0.199 0.000 0.991 137 T CA -0.748 61.410 62.100 0.098 0.000 0.964 137 T CB 1.027 70.019 68.868 0.207 0.000 0.954 137 T HN 0.633 nan 8.240 nan 0.000 0.438 138 R N 3.536 124.075 120.500 0.065 0.000 2.435 138 R HA 0.382 4.718 4.340 -0.007 0.000 0.308 138 R C -1.446 174.851 176.300 -0.006 0.000 0.975 138 R CA -0.599 55.592 56.100 0.152 0.000 0.867 138 R CB 0.722 31.204 30.300 0.303 0.000 1.171 138 R HN 0.557 nan 8.270 nan 0.000 0.470 139 N N 2.584 121.283 118.700 -0.002 0.000 2.399 139 N HA 0.201 4.936 4.740 -0.007 0.000 0.280 139 N C 0.083 175.549 175.510 -0.073 0.000 1.008 139 N CA -0.499 52.574 53.050 0.038 0.000 0.894 139 N CB 1.504 40.087 38.487 0.160 0.000 1.273 139 N HN 0.518 nan 8.380 nan 0.000 0.486 140 H N 0.579 119.611 119.070 -0.063 0.000 2.502 140 H HA 0.293 4.844 4.556 -0.008 0.000 0.283 140 H C 0.115 175.457 175.328 0.023 0.000 1.015 140 H CA 0.977 57.000 56.048 -0.042 0.000 1.298 140 H CB 0.532 30.147 29.762 -0.244 0.000 1.411 140 H HN 0.345 nan 8.280 nan 0.000 0.556 141 L N -0.900 120.389 121.223 0.109 0.000 2.403 141 L HA 0.421 4.756 4.340 -0.007 0.000 0.253 141 L C -2.391 174.466 176.870 -0.022 0.000 1.045 141 L CA -2.558 52.322 54.840 0.065 0.000 0.845 141 L CB 2.027 44.129 42.059 0.071 0.000 1.447 141 L HN -0.192 nan 8.230 nan 0.000 0.411 142 P HA 0.046 nan 4.420 nan 0.000 0.266 142 P C -0.829 176.310 177.300 -0.267 0.000 1.195 142 P CA -0.226 62.810 63.100 -0.106 0.000 0.768 142 P CB 0.440 32.092 31.700 -0.080 0.000 0.838 143 V N 5.933 125.662 119.914 -0.307 0.000 2.470 143 V HA 0.134 4.250 4.120 -0.007 0.000 0.276 143 V C -1.766 173.999 176.094 -0.549 0.000 1.040 143 V CA -1.150 60.801 62.300 -0.581 0.000 1.008 143 V CB 0.132 31.777 31.823 -0.297 0.000 0.990 143 V HN 0.593 nan 8.190 nan 0.000 0.477 144 P HA 0.284 nan 4.420 nan 0.000 0.271 144 P C -0.615 176.525 177.300 -0.266 0.000 1.216 144 P CA -0.188 62.637 63.100 -0.459 0.000 0.776 144 P CB 0.644 32.061 31.700 -0.472 0.000 0.881 145 A N 3.192 125.940 122.820 -0.120 0.000 2.478 145 A HA 0.415 4.730 4.320 -0.007 0.000 0.327 145 A C -0.290 177.316 177.584 0.037 0.000 1.431 145 A CA -0.439 51.580 52.037 -0.030 0.000 1.014 145 A CB -0.295 18.685 19.000 -0.032 0.000 1.143 145 A HN 0.362 nan 8.150 nan 0.000 0.532 146 V N 3.365 123.356 119.914 0.127 0.000 2.370 146 V HA 0.213 4.329 4.120 -0.007 0.000 0.279 146 V C 0.428 176.653 176.094 0.218 0.000 1.029 146 V CA -0.685 61.717 62.300 0.169 0.000 0.870 146 V CB 1.381 33.301 31.823 0.162 0.000 0.984 146 V HN 0.870 nan 8.190 nan 0.000 0.451 147 E N 8.393 128.690 120.200 0.161 0.000 2.217 147 E HA 0.184 4.529 4.350 -0.007 0.000 0.279 147 E C -1.645 175.062 176.600 0.180 0.000 1.068 147 E CA -1.854 54.638 56.400 0.153 0.000 0.882 147 E CB 1.881 31.642 29.700 0.102 0.000 1.039 147 E HN 0.379 nan 8.360 nan 0.000 0.418 148 P HA -0.136 nan 4.420 nan 0.000 0.219 148 P C 1.249 178.634 177.300 0.142 0.000 1.150 148 P CA 1.056 64.252 63.100 0.161 0.000 0.814 148 P CB 0.183 32.028 31.700 0.242 0.000 0.787 149 S N 0.318 116.090 115.700 0.120 0.000 2.387 149 S HA -0.091 4.374 4.470 -0.007 0.000 0.226 149 S C 2.093 176.751 174.600 0.096 0.000 1.026 149 S CA 1.421 59.677 58.200 0.093 0.000 0.972 149 S CB -1.489 61.751 63.200 0.066 0.000 0.814 149 S HN 0.296 nan 8.310 nan 0.000 0.477 150 S N -0.222 115.540 115.700 0.104 0.000 2.527 150 S HA 0.132 4.597 4.470 -0.007 0.000 0.222 150 S C 0.485 175.143 174.600 0.097 0.000 0.985 150 S CA -0.560 57.690 58.200 0.082 0.000 0.921 150 S CB -0.953 62.288 63.200 0.069 0.000 0.772 150 S HN 0.618 nan 8.310 nan 0.000 0.529 151 Y N 3.570 123.880 120.300 0.018 0.000 2.610 151 Y HA 0.395 4.940 4.550 -0.008 0.000 0.332 151 Y C 0.213 176.118 175.900 0.009 0.000 1.201 151 Y CA -0.143 57.962 58.100 0.009 0.000 1.465 151 Y CB 0.402 38.850 38.460 -0.020 0.000 1.283 151 Y HN 0.035 nan 8.280 nan 0.000 0.563 152 R N 6.229 126.246 120.500 -0.806 0.000 2.621 152 R HA 0.356 4.691 4.340 -0.007 0.000 0.284 152 R C -1.948 173.844 176.300 -0.847 0.000 0.998 152 R CA -1.230 54.486 56.100 -0.639 0.000 0.895 152 R CB 1.702 31.844 30.300 -0.262 0.000 1.195 152 R HN 0.789 nan 8.270 nan 0.000 0.450 153 L N 2.989 123.887 121.223 -0.541 0.000 2.257 153 L HA 0.449 4.785 4.340 -0.007 0.000 0.290 153 L C 0.203 177.025 176.870 -0.080 0.000 1.044 153 L CA -0.124 54.574 54.840 -0.235 0.000 0.810 153 L CB 0.688 42.740 42.059 -0.012 0.000 1.193 153 L HN 0.477 nan 8.230 nan 0.000 0.425 154 R N 4.359 124.836 120.500 -0.039 0.000 2.308 154 R HA 0.635 4.970 4.340 -0.007 0.000 0.305 154 R C -1.608 174.731 176.300 0.066 0.000 1.053 154 R CA -0.461 55.650 56.100 0.017 0.000 0.957 154 R CB 0.883 31.196 30.300 0.020 0.000 1.022 154 R HN 0.579 nan 8.270 nan 0.000 0.461 155 V N 4.777 124.748 119.914 0.094 0.000 2.483 155 V HA 0.345 4.461 4.120 -0.007 0.000 0.297 155 V C -0.947 175.252 176.094 0.175 0.000 1.027 155 V CA -0.703 61.681 62.300 0.140 0.000 0.855 155 V CB 1.626 33.549 31.823 0.166 0.000 0.995 155 V HN 1.043 nan 8.190 nan 0.000 0.424 156 D N 2.392 122.916 120.400 0.207 0.000 2.643 156 D HA 0.897 5.532 4.640 -0.007 0.000 0.283 156 D C -0.232 176.294 176.300 0.376 0.000 1.242 156 D CA -0.189 53.958 54.000 0.244 0.000 0.863 156 D CB 2.063 42.949 40.800 0.144 0.000 1.382 156 D HN 1.016 nan 8.370 nan 0.000 0.444 157 G N -1.353 107.685 108.800 0.398 0.000 2.352 157 G HA2 0.408 4.363 3.960 -0.007 0.000 0.302 157 G HA3 0.408 4.363 3.960 -0.007 0.000 0.302 157 G C -3.181 171.937 174.900 0.363 0.000 1.370 157 G CA -1.044 44.328 45.100 0.453 0.000 0.918 157 G HN 0.535 nan 8.290 nan 0.000 0.610 158 P HA 0.412 nan 4.420 nan 0.000 0.271 158 P C 0.950 178.287 177.300 0.060 0.000 1.220 158 P CA 1.595 64.794 63.100 0.165 0.000 0.768 158 P CB 1.023 32.841 31.700 0.197 0.000 0.848 159 G N 1.876 110.625 108.800 -0.084 0.000 2.198 159 G HA2 -0.049 3.906 3.960 -0.007 0.000 0.260 159 G HA3 -0.049 3.906 3.960 -0.007 0.000 0.260 159 G C 0.349 174.941 174.900 -0.513 0.000 1.025 159 G CA -0.152 44.825 45.100 -0.205 0.000 0.769 159 G HN 0.933 nan 8.290 nan 0.000 0.507 160 G N -1.018 107.375 108.800 -0.679 0.000 2.638 160 G HA2 0.647 4.603 3.960 -0.007 0.000 0.302 160 G HA3 0.647 4.603 3.960 -0.007 0.000 0.302 160 G C -0.220 174.407 174.900 -0.455 0.000 1.365 160 G CA -1.032 43.397 45.100 -1.119 0.000 0.987 160 G HN 0.398 nan 8.290 nan 0.000 0.495 161 R N 0.980 121.284 120.500 -0.327 0.000 2.442 161 R HA 0.266 4.602 4.340 -0.007 0.000 0.291 161 R C 0.017 176.283 176.300 -0.056 0.000 1.069 161 R CA -0.130 55.879 56.100 -0.153 0.000 1.022 161 R CB 0.630 30.846 30.300 -0.140 0.000 0.976 161 R HN 0.430 nan 8.270 nan 0.000 0.443 162 T N 4.972 119.520 114.554 -0.011 0.000 2.853 162 T HA 0.174 4.520 4.350 -0.007 0.000 0.298 162 T C 0.384 175.116 174.700 0.052 0.000 0.978 162 T CA 0.067 62.193 62.100 0.042 0.000 1.152 162 T CB 0.219 69.110 68.868 0.038 0.000 0.914 162 T HN 0.243 nan 8.240 nan 0.000 0.539 163 L N 2.387 123.664 121.223 0.089 0.000 2.334 163 L HA 0.661 4.996 4.340 -0.007 0.000 0.273 163 L C 0.403 177.319 176.870 0.078 0.000 1.013 163 L CA -0.846 54.058 54.840 0.107 0.000 0.816 163 L CB 1.971 44.137 42.059 0.179 0.000 1.278 163 L HN 0.513 nan 8.230 nan 0.000 0.431 164 S N 2.983 118.720 115.700 0.062 0.000 2.664 164 S HA 0.557 5.023 4.470 -0.007 0.000 0.262 164 S C -0.866 173.749 174.600 0.024 0.000 1.229 164 S CA -0.537 57.674 58.200 0.019 0.000 1.151 164 S CB 0.154 63.355 63.200 0.002 0.000 1.054 164 S HN 0.445 nan 8.310 nan 0.000 0.483 165 L N 4.481 125.719 121.223 0.026 0.000 2.264 165 L HA 0.484 4.819 4.340 -0.007 0.000 0.289 165 L C 0.884 177.765 176.870 0.018 0.000 1.044 165 L CA -0.578 54.299 54.840 0.062 0.000 0.807 165 L CB 1.665 43.809 42.059 0.140 0.000 1.192 165 L HN 0.713 nan 8.230 nan 0.000 0.425 166 S N 2.313 118.038 115.700 0.041 0.000 2.624 166 S HA 0.140 4.606 4.470 -0.007 0.000 0.263 166 S C 0.853 175.533 174.600 0.134 0.000 1.287 166 S CA -0.697 57.544 58.200 0.069 0.000 0.990 166 S CB 1.183 64.413 63.200 0.051 0.000 0.950 166 S HN 0.573 nan 8.310 nan 0.000 0.561 167 L N 1.494 122.832 121.223 0.191 0.000 2.046 167 L HA 0.091 4.426 4.340 -0.007 0.000 0.208 167 L C 2.567 179.418 176.870 -0.031 0.000 1.077 167 L CA 2.325 57.216 54.840 0.084 0.000 0.747 167 L CB -1.625 40.430 42.059 -0.006 0.000 0.896 167 L HN 0.929 nan 8.230 nan 0.000 0.432 168 A N -0.812 122.002 122.820 -0.010 0.000 1.933 168 A HA -0.272 4.043 4.320 -0.007 0.000 0.218 168 A C 2.348 179.908 177.584 -0.040 0.000 1.175 168 A CA 1.867 53.880 52.037 -0.041 0.000 0.628 168 A CB -0.677 18.314 19.000 -0.015 0.000 0.814 168 A HN 0.640 nan 8.150 nan 0.000 0.444 169 E N -0.831 119.369 120.200 -0.001 0.000 2.112 169 E HA -0.120 4.226 4.350 -0.007 0.000 0.190 169 E C 1.854 178.488 176.600 0.057 0.000 0.979 169 E CA 0.825 57.226 56.400 0.002 0.000 0.814 169 E CB -0.150 29.562 29.700 0.021 0.000 0.762 169 E HN 0.412 nan 8.360 nan 0.000 0.460 170 L N 1.343 122.636 121.223 0.116 0.000 2.042 170 L HA -0.149 4.186 4.340 -0.007 0.000 0.210 170 L C 2.215 179.190 176.870 0.175 0.000 1.076 170 L CA 1.751 56.737 54.840 0.245 0.000 0.749 170 L CB -0.243 41.930 42.059 0.190 0.000 0.893 170 L HN 0.016 nan 8.230 nan 0.000 0.432 171 R N -1.045 119.381 120.500 -0.123 0.000 2.090 171 R HA -0.077 4.258 4.340 -0.007 0.000 0.228 171 R C 2.382 178.652 176.300 -0.051 0.000 1.110 171 R CA 1.457 57.396 56.100 -0.268 0.000 0.973 171 R CB -0.353 29.669 30.300 -0.463 0.000 0.869 171 R HN 0.630 nan 8.270 nan 0.000 0.440 172 S N 0.175 115.842 115.700 -0.056 0.000 2.421 172 S HA -0.063 4.403 4.470 -0.007 0.000 0.224 172 S C 2.034 176.573 174.600 -0.101 0.000 1.035 172 S CA 0.352 58.517 58.200 -0.059 0.000 0.953 172 S CB -0.011 63.149 63.200 -0.066 0.000 0.810 172 S HN 0.208 nan 8.310 nan 0.000 0.497 173 R N 0.054 120.438 120.500 -0.193 0.000 2.093 173 R HA 0.195 4.530 4.340 -0.007 0.000 0.224 173 R C -0.630 175.322 176.300 -0.580 0.000 1.101 173 R CA 0.646 56.461 56.100 -0.475 0.000 0.979 173 R CB -0.052 29.770 30.300 -0.797 0.000 0.877 173 R HN 0.408 nan 8.270 nan 0.000 0.441 174 F N 2.113 122.048 119.950 -0.024 0.000 2.443 174 F HA 0.407 4.930 4.527 -0.007 0.000 0.335 174 F C -1.838 173.991 175.800 0.048 0.000 1.104 174 F CA -3.230 54.772 58.000 0.003 0.000 1.013 174 F CB 1.159 40.172 39.000 0.022 0.000 1.136 174 F HN -0.013 nan 8.300 nan 0.000 0.470 175 P HA 0.012 nan 4.420 nan 0.000 0.267 175 P C -0.676 176.735 177.300 0.185 0.000 1.209 175 P CA -0.363 62.825 63.100 0.146 0.000 0.763 175 P CB 0.747 32.507 31.700 0.100 0.000 0.816 176 K N 2.978 123.490 120.400 0.187 0.000 2.412 176 K HA 0.033 4.348 4.320 -0.007 0.000 0.281 176 K C -0.356 176.356 176.600 0.187 0.000 1.027 176 K CA -0.044 56.360 56.287 0.195 0.000 0.989 176 K CB 0.072 32.692 32.500 0.201 0.000 0.935 176 K HN 0.535 nan 8.250 nan 0.000 0.475 177 H N 2.574 121.657 119.070 0.021 0.000 2.572 177 H HA 0.327 4.878 4.556 -0.008 0.000 0.359 177 H C -1.263 174.061 175.328 -0.007 0.000 1.134 177 H CA -0.635 55.421 56.048 0.013 0.000 1.187 177 H CB 1.206 30.972 29.762 0.006 0.000 1.597 177 H HN 0.634 nan 8.280 nan 0.000 0.524 178 E N 3.470 123.489 120.200 -0.301 0.000 2.187 178 E HA 0.499 4.844 4.350 -0.007 0.000 0.268 178 E C -1.094 175.311 176.600 -0.325 0.000 0.896 178 E CA -1.055 55.206 56.400 -0.231 0.000 0.766 178 E CB 2.676 32.320 29.700 -0.093 0.000 1.142 178 E HN 0.225 nan 8.360 nan 0.000 0.408 179 V N 2.381 122.198 119.914 -0.163 0.000 2.569 179 V HA 0.222 4.338 4.120 -0.007 0.000 0.301 179 V C -0.295 175.867 176.094 0.113 0.000 1.044 179 V CA -0.825 61.452 62.300 -0.039 0.000 0.874 179 V CB 2.117 33.894 31.823 -0.076 0.000 1.002 179 V HN 0.676 nan 8.190 nan 0.000 0.424 180 T N 4.754 119.401 114.554 0.155 0.000 2.727 180 T HA 0.691 5.036 4.350 -0.007 0.000 0.298 180 T C 0.083 174.935 174.700 0.253 0.000 0.942 180 T CA -0.001 62.184 62.100 0.141 0.000 0.997 180 T CB 0.883 69.852 68.868 0.168 0.000 0.917 180 T HN 0.990 nan 8.240 nan 0.000 0.487 181 A N 3.286 126.261 122.820 0.259 0.000 2.449 181 A HA 0.717 5.032 4.320 -0.007 0.000 0.302 181 A C 0.075 177.752 177.584 0.155 0.000 1.048 181 A CA -0.847 51.358 52.037 0.281 0.000 0.708 181 A CB 1.336 20.435 19.000 0.165 0.000 1.274 181 A HN 0.587 nan 8.150 nan 0.000 0.410 182 T N 2.651 117.202 114.554 -0.004 0.000 2.806 182 T HA 0.513 4.859 4.350 -0.007 0.000 0.290 182 T C -0.210 174.274 174.700 -0.359 0.000 0.966 182 T CA 0.085 61.940 62.100 -0.408 0.000 1.060 182 T CB 0.167 68.552 68.868 -0.804 0.000 0.927 182 T HN 0.418 nan 8.240 nan 0.000 0.485 183 L N 3.587 124.638 121.223 -0.287 0.000 2.287 183 L HA 0.504 4.840 4.340 -0.007 0.000 0.287 183 L C 0.175 176.838 176.870 -0.344 0.000 1.022 183 L CA -0.594 54.139 54.840 -0.179 0.000 0.814 183 L CB 1.485 43.621 42.059 0.128 0.000 1.217 183 L HN 0.532 nan 8.230 nan 0.000 0.420 184 Q N 2.578 122.088 119.800 -0.483 0.000 2.340 184 Q HA 0.318 4.654 4.340 -0.007 0.000 0.268 184 Q C -1.193 174.586 176.000 -0.369 0.000 1.031 184 Q CA -0.585 54.870 55.803 -0.580 0.000 0.804 184 Q CB 2.641 30.971 28.738 -0.680 0.000 1.286 184 Q HN 0.762 nan 8.270 nan 0.000 0.448 185 C N 2.656 121.648 119.300 -0.513 0.000 2.539 185 C HA 0.557 5.013 4.460 -0.007 0.000 0.392 185 C C 1.881 176.733 174.990 -0.230 0.000 1.269 185 C CA 0.358 59.177 59.018 -0.333 0.000 2.250 185 C CB 0.045 27.462 27.740 -0.539 0.000 2.584 185 C HN 1.039 nan 8.230 nan 0.000 0.589 186 A N 3.590 126.353 122.820 -0.095 0.000 1.986 186 A HA -0.018 4.298 4.320 -0.007 0.000 0.220 186 A C 1.970 179.609 177.584 0.091 0.000 1.171 186 A CA 2.229 54.290 52.037 0.040 0.000 0.640 186 A CB -0.975 18.129 19.000 0.173 0.000 0.811 186 A HN 1.408 nan 8.150 nan 0.000 0.451 187 G N -0.864 108.000 108.800 0.108 0.000 3.088 187 G HA2 0.110 4.066 3.960 -0.007 0.000 0.212 187 G HA3 0.110 4.066 3.960 -0.007 0.000 0.212 187 G C 0.428 175.356 174.900 0.047 0.000 1.173 187 G CA 0.106 45.334 45.100 0.213 0.000 0.779 187 G HN 0.489 nan 8.290 nan 0.000 0.540 188 N N 1.285 119.849 118.700 -0.227 0.000 2.412 188 N HA -0.020 4.715 4.740 -0.007 0.000 0.258 188 N C 1.070 176.568 175.510 -0.019 0.000 1.236 188 N CA 0.251 53.143 53.050 -0.263 0.000 0.882 188 N CB 0.002 38.293 38.487 -0.327 0.000 1.066 188 N HN 0.350 nan 8.380 nan 0.000 0.465 189 R N 0.380 120.907 120.500 0.045 0.000 3.878 189 R HA -0.258 4.077 4.340 -0.007 0.000 0.330 189 R C 1.144 177.523 176.300 0.133 0.000 1.186 189 R CA 0.960 57.112 56.100 0.086 0.000 0.885 189 R CB -1.624 28.709 30.300 0.055 0.000 1.377 189 R HN 0.684 nan 8.270 nan 0.000 0.523 190 R N 1.584 122.197 120.500 0.188 0.000 2.127 190 R HA -0.169 4.167 4.340 -0.007 0.000 0.238 190 R C 2.129 178.527 176.300 0.163 0.000 1.134 190 R CA 2.159 58.370 56.100 0.185 0.000 0.975 190 R CB -0.142 30.301 30.300 0.238 0.000 0.865 190 R HN 0.482 nan 8.270 nan 0.000 0.447 191 S N 0.296 116.093 115.700 0.162 0.000 2.402 191 S HA -0.206 4.259 4.470 -0.007 0.000 0.233 191 S C 1.563 176.253 174.600 0.150 0.000 1.030 191 S CA 1.610 59.896 58.200 0.143 0.000 1.003 191 S CB -0.310 62.970 63.200 0.133 0.000 0.813 191 S HN 0.546 nan 8.310 nan 0.000 0.477 192 E N 0.609 120.902 120.200 0.154 0.000 2.150 192 E HA -0.014 4.332 4.350 -0.007 0.000 0.193 192 E C 2.182 178.893 176.600 0.184 0.000 0.985 192 E CA 1.149 57.646 56.400 0.163 0.000 0.814 192 E CB -0.218 29.581 29.700 0.165 0.000 0.752 192 E HN 0.520 nan 8.360 nan 0.000 0.466 193 M N 0.432 120.147 119.600 0.192 0.000 2.132 193 M HA -0.081 4.395 4.480 -0.007 0.000 0.263 193 M C 2.351 178.863 176.300 0.355 0.000 1.065 193 M CA 1.115 56.573 55.300 0.263 0.000 1.122 193 M CB -0.578 32.094 32.600 0.120 0.000 1.365 193 M HN -0.023 nan 8.290 nan 0.000 0.411 194 S N 0.366 116.220 115.700 0.256 0.000 2.399 194 S HA -0.101 4.365 4.470 -0.007 0.000 0.231 194 S C 1.872 176.588 174.600 0.194 0.000 1.022 194 S CA 1.050 59.395 58.200 0.242 0.000 0.983 194 S CB -0.327 62.976 63.200 0.172 0.000 0.803 194 S HN 0.444 nan 8.310 nan 0.000 0.480 195 R N 0.340 120.940 120.500 0.167 0.000 2.148 195 R HA 0.001 4.336 4.340 -0.007 0.000 0.227 195 R C 2.007 178.366 176.300 0.098 0.000 1.103 195 R CA 0.874 57.046 56.100 0.120 0.000 0.983 195 R CB -0.331 30.037 30.300 0.112 0.000 0.874 195 R HN 0.263 nan 8.270 nan 0.000 0.451 196 V N -0.047 119.946 119.914 0.130 0.000 2.302 196 V HA -0.040 4.075 4.120 -0.007 0.000 0.243 196 V C 0.938 176.987 176.094 -0.075 0.000 1.036 196 V CA 1.081 63.400 62.300 0.032 0.000 1.020 196 V CB -0.225 31.642 31.823 0.073 0.000 0.657 196 V HN 0.238 nan 8.190 nan 0.000 0.453 197 R N -0.572 119.942 120.500 0.023 0.000 2.604 197 R HA 0.306 4.641 4.340 -0.007 0.000 0.261 197 R C -3.178 173.317 176.300 0.325 0.000 1.080 197 R CA -1.513 54.577 56.100 -0.017 0.000 0.917 197 R CB 2.199 32.177 30.300 -0.537 0.000 1.252 197 R HN 0.020 nan 8.270 nan 0.000 0.456 198 P HA -0.008 nan 4.420 nan 0.000 0.266 198 P C -0.868 176.706 177.300 0.458 0.000 1.195 198 P CA -0.213 63.066 63.100 0.299 0.000 0.768 198 P CB 0.736 32.559 31.700 0.204 0.000 0.838 199 V N -0.001 120.133 119.914 0.366 0.000 3.126 199 V HA 0.593 4.708 4.120 -0.007 0.000 0.314 199 V C -0.529 175.738 176.094 0.288 0.000 1.138 199 V CA -1.197 61.306 62.300 0.339 0.000 1.034 199 V CB 2.240 34.160 31.823 0.163 0.000 1.075 199 V HN 0.307 nan 8.190 nan 0.000 0.442 200 K N 0.864 121.478 120.400 0.356 0.000 2.234 200 K HA 0.736 5.052 4.320 -0.007 0.000 0.277 200 K C -0.184 176.550 176.600 0.223 0.000 1.038 200 K CA 0.531 56.980 56.287 0.269 0.000 0.888 200 K CB 0.807 33.495 32.500 0.314 0.000 1.091 200 K HN 1.641 nan 8.250 nan 0.000 0.467 201 G N 2.792 111.680 108.800 0.146 0.000 2.339 201 G HA2 0.087 4.042 3.960 -0.007 0.000 0.302 201 G HA3 0.087 4.042 3.960 -0.007 0.000 0.302 201 G C -1.417 173.505 174.900 0.036 0.000 1.425 201 G CA -1.104 44.077 45.100 0.135 0.000 0.899 201 G HN 0.535 nan 8.290 nan 0.000 0.619 202 L N 1.571 122.772 121.223 -0.037 0.000 2.490 202 L HA 0.245 4.580 4.340 -0.007 0.000 0.274 202 L C -1.300 175.366 176.870 -0.339 0.000 1.201 202 L CA -1.146 53.501 54.840 -0.322 0.000 0.869 202 L CB 0.807 42.446 42.059 -0.699 0.000 1.123 202 L HN 0.340 nan 8.230 nan 0.000 0.484 203 P HA -0.019 nan 4.420 nan 0.000 0.226 203 P C -0.807 176.441 177.300 -0.087 0.000 1.783 203 P CA -0.269 62.756 63.100 -0.125 0.000 0.980 203 P CB -0.389 31.259 31.700 -0.087 0.000 1.967 204 W N 1.034 122.345 121.300 0.019 0.000 2.137 204 W HA 0.093 4.749 4.660 -0.007 0.000 0.344 204 W C 1.262 177.785 176.519 0.007 0.000 1.286 204 W CA -0.215 57.127 57.345 -0.004 0.000 1.240 204 W CB 0.303 29.743 29.460 -0.032 0.000 1.141 204 W HN 0.199 nan 8.180 nan 0.000 0.579 205 D N 0.937 121.513 120.400 0.292 0.000 2.463 205 D HA 0.134 4.769 4.640 -0.007 0.000 0.247 205 D C 1.188 177.554 176.300 0.111 0.000 1.240 205 D CA -0.268 53.834 54.000 0.168 0.000 1.151 205 D CB 0.185 41.067 40.800 0.136 0.000 1.180 205 D HN 0.332 nan 8.370 nan 0.000 0.532 206 I N -2.163 118.444 120.570 0.063 0.000 3.812 206 I HA 0.453 4.619 4.170 -0.007 0.000 0.320 206 I C 1.095 177.242 176.117 0.050 0.000 1.276 206 I CA -0.023 61.300 61.300 0.038 0.000 1.164 206 I CB 0.130 38.117 38.000 -0.022 0.000 1.009 206 I HN 0.191 nan 8.210 nan 0.000 0.431 207 G N 1.098 109.886 108.800 -0.021 0.000 3.337 207 G HA2 0.447 4.403 3.960 -0.007 0.000 0.246 207 G HA3 0.447 4.403 3.960 -0.007 0.000 0.246 207 G C 0.829 175.474 174.900 -0.425 0.000 1.131 207 G CA 0.261 45.285 45.100 -0.126 0.000 0.773 207 G HN 0.456 nan 8.290 nan 0.000 0.544 208 A N 0.901 123.286 122.820 -0.725 0.000 3.074 208 A HA 0.666 4.982 4.320 -0.007 0.000 0.251 208 A C -0.202 176.319 177.584 -1.771 0.000 1.695 208 A CA -0.173 50.871 52.037 -1.655 0.000 1.343 208 A CB -0.645 17.123 19.000 -2.053 0.000 1.078 208 A HN 0.529 nan 8.150 nan 0.000 0.644 209 I N -0.800 118.933 120.570 -1.395 0.000 2.753 209 I HA 0.478 4.644 4.170 -0.007 0.000 0.291 209 I C -1.220 174.403 176.117 -0.824 0.000 1.425 209 I CA 0.130 60.818 61.300 -1.021 0.000 1.039 209 I CB 1.881 39.385 38.000 -0.827 0.000 1.349 209 I HN 0.158 nan 8.210 nan 0.000 0.430 210 S N 3.112 118.232 115.700 -0.967 0.000 2.588 210 S HA 0.665 5.131 4.470 -0.007 0.000 0.269 210 S C -1.313 172.457 174.600 -1.383 0.000 1.157 210 S CA -0.624 56.762 58.200 -1.356 0.000 0.824 210 S CB 2.350 64.419 63.200 -1.884 0.000 1.126 210 S HN 0.640 nan 8.310 nan 0.000 0.464 211 T N 1.548 115.382 114.554 -1.200 0.000 2.861 211 T HA 0.857 5.203 4.350 -0.007 0.000 0.287 211 T C -0.809 173.654 174.700 -0.395 0.000 1.003 211 T CA -0.469 61.130 62.100 -0.836 0.000 0.977 211 T CB 1.641 69.650 68.868 -1.431 0.000 0.996 211 T HN 0.902 nan 8.240 nan 0.000 0.448 212 A N 2.370 124.965 122.820 -0.374 0.000 2.587 212 A HA 0.833 5.149 4.320 -0.007 0.000 0.293 212 A C -0.873 176.239 177.584 -0.788 0.000 1.087 212 A CA -0.988 50.625 52.037 -0.706 0.000 0.692 212 A CB 1.486 19.693 19.000 -1.322 0.000 1.291 212 A HN 0.749 nan 8.150 nan 0.000 0.407 213 R N 0.921 121.043 120.500 -0.629 0.000 2.205 213 R HA 0.413 4.748 4.340 -0.007 0.000 0.342 213 R C -1.585 174.426 176.300 -0.483 0.000 1.058 213 R CA -0.124 55.740 56.100 -0.392 0.000 0.904 213 R CB 0.295 30.481 30.300 -0.191 0.000 1.089 213 R HN 0.651 nan 8.270 nan 0.000 0.471 214 W N 2.626 123.812 121.300 -0.190 0.000 2.438 214 W HA 0.561 5.217 4.660 -0.008 0.000 0.324 214 W C 0.535 176.904 176.519 -0.249 0.000 1.119 214 W CA -0.646 56.553 57.345 -0.243 0.000 1.221 214 W CB 1.829 31.123 29.460 -0.277 0.000 1.253 214 W HN 0.640 nan 8.180 nan 0.000 0.555 215 G N 0.553 109.319 108.800 -0.057 0.000 2.643 215 G HA2 0.716 4.672 3.960 -0.007 0.000 0.305 215 G HA3 0.716 4.672 3.960 -0.007 0.000 0.305 215 G C -0.794 173.803 174.900 -0.505 0.000 1.387 215 G CA -0.303 44.679 45.100 -0.196 0.000 0.982 215 G HN 0.849 nan 8.290 nan 0.000 0.501 216 G N -0.521 107.986 108.800 -0.489 0.000 2.427 216 G HA2 0.705 4.661 3.960 -0.007 0.000 0.306 216 G HA3 0.705 4.661 3.960 -0.007 0.000 0.306 216 G C -0.874 173.907 174.900 -0.198 0.000 1.280 216 G CA 0.194 44.828 45.100 -0.775 0.000 0.837 216 G HN 1.497 nan 8.290 nan 0.000 0.482 217 A N -0.056 122.729 122.820 -0.058 0.000 2.354 217 A HA 0.705 5.020 4.320 -0.007 0.000 0.269 217 A C 0.645 178.183 177.584 -0.076 0.000 1.109 217 A CA -0.311 51.738 52.037 0.019 0.000 0.800 217 A CB 0.262 19.236 19.000 -0.043 0.000 1.045 217 A HN 0.608 nan 8.150 nan 0.000 0.489 218 R N 1.803 122.276 120.500 -0.045 0.000 2.489 218 R HA 0.075 4.410 4.340 -0.007 0.000 0.287 218 R C 1.035 177.247 176.300 -0.147 0.000 1.053 218 R CA -0.302 55.755 56.100 -0.071 0.000 1.036 218 R CB 0.428 30.686 30.300 -0.070 0.000 0.966 218 R HN 0.839 nan 8.270 nan 0.000 0.432 219 L N 3.554 124.694 121.223 -0.138 0.000 2.079 219 L HA -0.239 4.097 4.340 -0.007 0.000 0.210 219 L C 2.677 179.471 176.870 -0.127 0.000 1.081 219 L CA 1.650 56.408 54.840 -0.137 0.000 0.752 219 L CB -0.259 41.742 42.059 -0.096 0.000 0.896 219 L HN 0.682 nan 8.230 nan 0.000 0.433 220 R N 0.006 120.440 120.500 -0.110 0.000 2.094 220 R HA -0.232 4.103 4.340 -0.007 0.000 0.239 220 R C 1.794 178.067 176.300 -0.045 0.000 1.137 220 R CA 2.326 58.373 56.100 -0.089 0.000 0.943 220 R CB -0.278 29.979 30.300 -0.071 0.000 0.850 220 R HN 0.388 nan 8.270 nan 0.000 0.433 221 D N -0.105 120.267 120.400 -0.047 0.000 2.117 221 D HA -0.122 4.514 4.640 -0.007 0.000 0.197 221 D C 2.004 178.320 176.300 0.026 0.000 0.987 221 D CA 1.267 55.290 54.000 0.038 0.000 0.829 221 D CB -0.199 40.659 40.800 0.096 0.000 0.961 221 D HN 0.136 nan 8.370 nan 0.000 0.460 222 V N 1.024 120.775 119.914 -0.272 0.000 2.343 222 V HA -0.204 3.912 4.120 -0.007 0.000 0.247 222 V C 2.625 178.761 176.094 0.071 0.000 1.051 222 V CA 1.152 63.247 62.300 -0.343 0.000 1.036 222 V CB -0.449 31.084 31.823 -0.483 0.000 0.654 222 V HN 0.185 nan 8.190 nan 0.000 0.451 223 L N -0.885 120.376 121.223 0.063 0.000 2.056 223 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 223 L C 2.396 179.452 176.870 0.309 0.000 1.078 223 L CA 1.326 56.291 54.840 0.208 0.000 0.749 223 L CB -0.492 41.572 42.059 0.008 0.000 0.901 223 L HN 0.286 nan 8.230 nan 0.000 0.433 224 L N -0.911 120.428 121.223 0.193 0.000 2.046 224 L HA -0.260 4.076 4.340 -0.007 0.000 0.208 224 L C 2.678 179.662 176.870 0.190 0.000 1.077 224 L CA 1.254 56.200 54.840 0.176 0.000 0.747 224 L CB -0.721 41.416 42.059 0.130 0.000 0.896 224 L HN 0.316 nan 8.230 nan 0.000 0.432 225 H N 0.317 119.494 119.070 0.179 0.000 2.387 225 H HA -0.136 4.415 4.556 -0.008 0.000 0.299 225 H C 2.013 177.420 175.328 0.133 0.000 1.099 225 H CA 1.398 57.565 56.048 0.198 0.000 1.315 225 H CB 0.125 30.125 29.762 0.397 0.000 1.380 225 H HN 0.290 nan 8.280 nan 0.000 0.513 226 A N -0.935 121.942 122.820 0.095 0.000 2.209 226 A HA 0.259 4.574 4.320 -0.007 0.000 0.212 226 A C 2.100 179.540 177.584 -0.240 0.000 1.158 226 A CA 1.015 53.029 52.037 -0.038 0.000 0.742 226 A CB -0.729 18.378 19.000 0.179 0.000 0.790 226 A HN 0.827 nan 8.150 nan 0.000 0.472 227 G N -2.313 106.392 108.800 -0.159 0.000 2.176 227 G HA2 -0.221 3.734 3.960 -0.007 0.000 0.232 227 G HA3 -0.221 3.734 3.960 -0.007 0.000 0.232 227 G C 0.031 174.807 174.900 -0.206 0.000 0.986 227 G CA -0.034 44.940 45.100 -0.210 0.000 0.643 227 G HN 0.311 nan 8.290 nan 0.000 0.522 228 F N 2.783 122.740 119.950 0.012 0.000 2.506 228 F HA 0.466 4.988 4.527 -0.007 0.000 0.351 228 F C -0.742 175.085 175.800 0.046 0.000 1.136 228 F CA -1.441 56.579 58.000 0.034 0.000 1.298 228 F CB 0.388 39.458 39.000 0.116 0.000 1.145 228 F HN -0.059 nan 8.300 nan 0.000 0.593 229 P HA 0.143 nan 4.420 nan 0.000 0.278 229 P C -0.002 177.419 177.300 0.202 0.000 1.258 229 P CA -0.343 62.838 63.100 0.136 0.000 0.811 229 P CB 0.874 32.596 31.700 0.035 0.000 1.063 230 E N -0.016 120.258 120.200 0.122 0.000 2.118 230 E HA -0.143 4.203 4.350 -0.007 0.000 0.195 230 E C 0.073 176.773 176.600 0.167 0.000 0.992 230 E CA 1.339 57.802 56.400 0.106 0.000 0.804 230 E CB 0.212 29.948 29.700 0.060 0.000 0.741 230 E HN 0.575 nan 8.360 nan 0.000 0.458 231 E N -0.206 120.083 120.200 0.149 0.000 2.340 231 E HA 0.501 4.846 4.350 -0.007 0.000 0.273 231 E C -1.119 175.474 176.600 -0.012 0.000 0.891 231 E CA -0.439 56.042 56.400 0.136 0.000 0.757 231 E CB 2.366 32.107 29.700 0.069 0.000 1.231 231 E HN -0.076 nan 8.360 nan 0.000 0.439 232 L N 1.977 123.118 121.223 -0.136 0.000 2.381 232 L HA 0.339 4.675 4.340 -0.007 0.000 0.268 232 L C -0.466 176.330 176.870 -0.123 0.000 0.997 232 L CA -1.128 53.491 54.840 -0.368 0.000 0.818 232 L CB 1.949 43.377 42.059 -1.053 0.000 1.310 232 L HN 0.314 nan 8.230 nan 0.000 0.416 233 Q N 1.625 121.394 119.800 -0.053 0.000 2.340 233 Q HA 0.546 4.881 4.340 -0.007 0.000 0.249 233 Q C 0.491 176.611 176.000 0.199 0.000 0.957 233 Q CA 0.538 56.379 55.803 0.063 0.000 0.882 233 Q CB 1.507 30.275 28.738 0.049 0.000 1.235 233 Q HN 0.845 nan 8.270 nan 0.000 0.439 234 G N 2.125 111.016 108.800 0.152 0.000 2.698 234 G HA2 -0.213 3.742 3.960 -0.007 0.000 0.225 234 G HA3 -0.213 3.742 3.960 -0.007 0.000 0.225 234 G C -1.060 173.923 174.900 0.138 0.000 1.345 234 G CA -0.732 44.449 45.100 0.135 0.000 0.871 234 G HN 0.577 nan 8.290 nan 0.000 0.540 235 E N 0.095 120.293 120.200 -0.003 0.000 2.042 235 E HA 0.398 4.743 4.350 -0.007 0.000 0.260 235 E C -0.532 175.922 176.600 -0.243 0.000 0.975 235 E CA -0.296 56.057 56.400 -0.079 0.000 0.799 235 E CB 0.528 30.192 29.700 -0.059 0.000 1.131 235 E HN 0.384 nan 8.360 nan 0.000 0.423 236 W N 1.431 122.566 121.300 -0.274 0.000 2.332 236 W HA 0.304 4.960 4.660 -0.008 0.000 0.351 236 W C 0.863 177.108 176.519 -0.457 0.000 1.195 236 W CA -0.180 57.009 57.345 -0.260 0.000 1.334 236 W CB 0.825 30.093 29.460 -0.321 0.000 1.206 236 W HN 0.381 nan 8.180 nan 0.000 0.637 237 H N -0.371 118.841 119.070 0.236 0.000 2.928 237 H HA 0.544 5.096 4.556 -0.007 0.000 0.371 237 H C -1.296 174.073 175.328 0.068 0.000 1.186 237 H CA -0.939 55.176 56.048 0.112 0.000 1.134 237 H CB 1.795 31.549 29.762 -0.013 0.000 1.824 237 H HN -0.006 nan 8.280 nan 0.000 0.554 238 V N 2.042 121.961 119.914 0.008 0.000 2.378 238 V HA 0.167 4.282 4.120 -0.007 0.000 0.288 238 V C 0.110 175.832 176.094 -0.620 0.000 1.016 238 V CA -0.505 61.641 62.300 -0.256 0.000 0.840 238 V CB 0.812 32.452 31.823 -0.306 0.000 0.994 238 V HN 0.762 nan 8.190 nan 0.000 0.431 239 C N 5.636 124.636 119.300 -0.498 0.000 2.365 239 C HA 0.753 5.208 4.460 -0.007 0.000 0.351 239 C C -0.246 174.422 174.990 -0.536 0.000 1.240 239 C CA -0.686 58.036 59.018 -0.493 0.000 2.062 239 C CB 0.176 27.806 27.740 -0.183 0.000 2.387 239 C HN 0.663 nan 8.230 nan 0.000 0.537 240 F N 1.092 121.056 119.950 0.023 0.000 2.532 240 F HA 0.562 5.084 4.527 -0.008 0.000 0.321 240 F C 0.277 176.109 175.800 0.054 0.000 1.089 240 F CA -0.875 57.144 58.000 0.032 0.000 0.926 240 F CB 1.054 40.068 39.000 0.023 0.000 1.168 240 F HN 0.528 nan 8.300 nan 0.000 0.459 241 E N 0.571 120.931 120.200 0.267 0.000 2.256 241 E HA 0.563 4.909 4.350 -0.007 0.000 0.268 241 E C -0.275 176.465 176.600 0.232 0.000 0.877 241 E CA -0.866 55.660 56.400 0.210 0.000 0.757 241 E CB 2.512 32.303 29.700 0.151 0.000 1.183 241 E HN 0.811 nan 8.360 nan 0.000 0.418 242 G N 1.322 110.285 108.800 0.272 0.000 2.528 242 G HA2 0.293 4.248 3.960 -0.007 0.000 0.289 242 G HA3 0.293 4.248 3.960 -0.007 0.000 0.289 242 G C 0.547 175.604 174.900 0.261 0.000 1.192 242 G CA -0.502 44.782 45.100 0.307 0.000 0.921 242 G HN 0.496 nan 8.290 nan 0.000 0.512 243 L N -0.052 121.338 121.223 0.279 0.000 2.492 243 L HA 0.110 4.446 4.340 -0.007 0.000 0.223 243 L C 0.638 177.554 176.870 0.076 0.000 1.132 243 L CA 0.030 54.972 54.840 0.171 0.000 0.850 243 L CB -0.285 41.877 42.059 0.173 0.000 0.966 243 L HN 0.545 nan 8.230 nan 0.000 0.454 244 D N 0.821 121.269 120.400 0.081 0.000 2.345 244 D HA 0.429 5.065 4.640 -0.007 0.000 0.247 244 D C -0.209 176.143 176.300 0.086 0.000 1.108 244 D CA -0.070 53.918 54.000 -0.020 0.000 0.894 244 D CB 1.949 42.690 40.800 -0.099 0.000 1.203 244 D HN 0.008 nan 8.370 nan 0.000 0.430 245 A N 1.848 124.706 122.820 0.062 0.000 2.587 245 A HA 0.501 4.817 4.320 -0.007 0.000 0.293 245 A C -0.944 176.703 177.584 0.105 0.000 1.087 245 A CA -0.935 51.170 52.037 0.113 0.000 0.692 245 A CB 1.327 20.383 19.000 0.092 0.000 1.291 245 A HN 0.682 nan 8.150 nan 0.000 0.407 246 D N 1.138 121.623 120.400 0.142 0.000 2.371 246 D HA 0.358 4.994 4.640 -0.007 0.000 0.242 246 D C -1.461 174.878 176.300 0.066 0.000 1.218 246 D CA -1.192 52.878 54.000 0.117 0.000 0.945 246 D CB 0.082 40.964 40.800 0.137 0.000 1.137 246 D HN 0.157 nan 8.370 nan 0.000 0.464 247 P HA -0.135 nan 4.420 nan 0.000 0.216 247 P C 1.517 178.832 177.300 0.024 0.000 1.150 247 P CA 1.817 64.934 63.100 0.028 0.000 0.843 247 P CB -0.238 31.474 31.700 0.020 0.000 0.787 248 G N -0.523 108.291 108.800 0.023 0.000 2.418 248 G HA2 0.030 3.986 3.960 -0.007 0.000 0.217 248 G HA3 0.030 3.986 3.960 -0.007 0.000 0.217 248 G C 1.237 176.152 174.900 0.026 0.000 1.158 248 G CA 1.290 46.401 45.100 0.017 0.000 0.771 248 G HN 0.542 nan 8.290 nan 0.000 0.545 249 G N -1.906 106.919 108.800 0.042 0.000 2.234 249 G HA2 0.279 4.234 3.960 -0.007 0.000 0.153 249 G HA3 0.279 4.234 3.960 -0.007 0.000 0.153 249 G C 0.287 175.228 174.900 0.069 0.000 1.013 249 G CA 0.192 45.322 45.100 0.050 0.000 0.712 249 G HN 1.226 nan 8.290 nan 0.000 0.491 250 A N 1.755 124.623 122.820 0.080 0.000 2.454 250 A HA 0.699 5.014 4.320 -0.007 0.000 0.260 250 A C -1.321 176.371 177.584 0.181 0.000 1.106 250 A CA -0.692 51.407 52.037 0.104 0.000 0.780 250 A CB 0.427 19.470 19.000 0.072 0.000 1.044 250 A HN 0.219 nan 8.150 nan 0.000 0.498 251 P HA 0.173 nan 4.420 nan 0.000 0.278 251 P C -0.767 176.728 177.300 0.324 0.000 1.258 251 P CA -0.383 62.852 63.100 0.225 0.000 0.811 251 P CB 0.541 32.348 31.700 0.179 0.000 1.063 252 Y N 0.498 120.910 120.300 0.186 0.000 2.497 252 Y HA 0.422 4.967 4.550 -0.008 0.000 0.334 252 Y C 0.578 176.593 175.900 0.192 0.000 1.199 252 Y CA 1.384 59.538 58.100 0.091 0.000 1.425 252 Y CB 0.064 38.431 38.460 -0.155 0.000 1.291 252 Y HN 0.619 nan 8.280 nan 0.000 0.562 253 G N 2.323 110.904 108.800 -0.366 0.000 2.692 253 G HA2 0.783 4.739 3.960 -0.007 0.000 0.291 253 G HA3 0.783 4.739 3.960 -0.007 0.000 0.291 253 G C -2.087 172.695 174.900 -0.196 0.000 1.423 253 G CA -0.354 44.679 45.100 -0.112 0.000 0.843 253 G HN 1.032 nan 8.290 nan 0.000 0.486 254 A N -0.373 122.473 122.820 0.044 0.000 2.581 254 A HA 0.992 5.308 4.320 -0.007 0.000 0.290 254 A C -0.324 177.303 177.584 0.072 0.000 1.119 254 A CA 0.184 52.278 52.037 0.095 0.000 0.670 254 A CB 1.331 20.462 19.000 0.218 0.000 1.280 254 A HN 2.330 nan 8.150 nan 0.000 0.425 255 S N -0.905 114.818 115.700 0.039 0.000 2.607 255 S HA 0.851 5.316 4.470 -0.007 0.000 0.273 255 S C -0.738 173.888 174.600 0.044 0.000 1.148 255 S CA -0.118 58.022 58.200 -0.100 0.000 0.833 255 S CB 1.188 64.311 63.200 -0.127 0.000 1.130 255 S HN 2.025 nan 8.310 nan 0.000 0.470 256 I N -2.744 117.837 120.570 0.017 0.000 2.969 256 I HA 0.720 4.886 4.170 -0.007 0.000 0.307 256 I C -3.276 172.915 176.117 0.124 0.000 1.149 256 I CA -3.153 58.214 61.300 0.112 0.000 1.008 256 I CB 1.997 40.078 38.000 0.135 0.000 1.232 256 I HN 0.312 nan 8.210 nan 0.000 0.435 257 P HA -0.000 nan 4.420 nan 0.000 0.267 257 P C -0.125 177.186 177.300 0.018 0.000 1.200 257 P CA 0.245 63.343 63.100 -0.003 0.000 0.772 257 P CB 0.283 31.981 31.700 -0.003 0.000 0.855 258 Y N 2.971 123.205 120.300 -0.110 0.000 2.207 258 Y HA -0.213 4.332 4.550 -0.008 0.000 0.287 258 Y C 2.331 178.205 175.900 -0.044 0.000 1.156 258 Y CA 2.481 60.543 58.100 -0.063 0.000 1.182 258 Y CB -0.793 37.655 38.460 -0.020 0.000 0.979 258 Y HN 0.490 nan 8.280 nan 0.000 0.521 259 G N -0.137 108.730 108.800 0.111 0.000 2.442 259 G HA2 -0.321 3.634 3.960 -0.007 0.000 0.219 259 G HA3 -0.321 3.634 3.960 -0.007 0.000 0.219 259 G C 1.768 176.657 174.900 -0.018 0.000 1.141 259 G CA 0.927 46.059 45.100 0.053 0.000 0.763 259 G HN 0.414 nan 8.290 nan 0.000 0.554 260 R N 0.410 120.899 120.500 -0.018 0.000 2.073 260 R HA 0.141 4.477 4.340 -0.007 0.000 0.229 260 R C 2.869 179.127 176.300 -0.071 0.000 1.120 260 R CA 1.282 57.370 56.100 -0.020 0.000 0.967 260 R CB -0.373 29.930 30.300 0.005 0.000 0.862 260 R HN 0.248 nan 8.270 nan 0.000 0.436 261 A N 1.005 123.751 122.820 -0.124 0.000 1.940 261 A HA -0.125 4.191 4.320 -0.007 0.000 0.219 261 A C 1.947 179.396 177.584 -0.225 0.000 1.176 261 A CA 1.076 53.009 52.037 -0.173 0.000 0.631 261 A CB -0.304 18.541 19.000 -0.259 0.000 0.814 261 A HN 0.300 nan 8.150 nan 0.000 0.446 262 L N -0.383 120.663 121.223 -0.294 0.000 2.529 262 L HA 0.119 4.454 4.340 -0.007 0.000 0.223 262 L C 1.293 178.104 176.870 -0.098 0.000 1.113 262 L CA 0.657 55.359 54.840 -0.229 0.000 0.861 262 L CB -0.988 40.898 42.059 -0.289 0.000 1.012 262 L HN 0.390 nan 8.230 nan 0.000 0.461 263 S N 1.608 117.270 115.700 -0.063 0.000 2.498 263 S HA 0.105 4.571 4.470 -0.007 0.000 0.281 263 S C -0.942 173.661 174.600 0.004 0.000 1.265 263 S CA -1.075 57.121 58.200 -0.007 0.000 1.071 263 S CB 0.890 64.105 63.200 0.025 0.000 0.894 263 S HN 0.051 nan 8.310 nan 0.000 0.491 264 P HA -0.055 nan 4.420 nan 0.000 0.217 264 P C 1.237 178.579 177.300 0.071 0.000 1.150 264 P CA 1.348 64.457 63.100 0.014 0.000 0.832 264 P CB -0.146 31.558 31.700 0.008 0.000 0.787 265 A N 0.371 123.252 122.820 0.102 0.000 2.019 265 A HA 0.008 4.323 4.320 -0.007 0.000 0.219 265 A C 2.353 180.131 177.584 0.324 0.000 1.164 265 A CA 1.763 53.908 52.037 0.179 0.000 0.644 265 A CB -1.357 17.724 19.000 0.135 0.000 0.805 265 A HN 0.239 nan 8.150 nan 0.000 0.449 266 A N -1.302 121.649 122.820 0.218 0.000 2.119 266 A HA 0.144 4.460 4.320 -0.007 0.000 0.216 266 A C 0.702 178.247 177.584 -0.064 0.000 1.152 266 A CA 0.984 53.125 52.037 0.173 0.000 0.708 266 A CB -0.215 18.816 19.000 0.051 0.000 0.805 266 A HN 0.429 nan 8.150 nan 0.000 0.460 267 D N -1.157 119.265 120.400 0.037 0.000 2.837 267 D HA -0.125 4.510 4.640 -0.007 0.000 0.230 267 D C -0.273 175.918 176.300 -0.182 0.000 1.152 267 D CA 0.971 54.970 54.000 -0.002 0.000 0.736 267 D CB -1.948 38.881 40.800 0.049 0.000 1.084 267 D HN 0.236 nan 8.370 nan 0.000 0.429 268 V N 1.069 120.877 119.914 -0.177 0.000 2.479 268 V HA 0.140 4.256 4.120 -0.007 0.000 0.281 268 V C 1.090 177.072 176.094 -0.187 0.000 1.031 268 V CA 0.140 62.307 62.300 -0.221 0.000 1.038 268 V CB 0.952 32.676 31.823 -0.166 0.000 0.981 268 V HN 0.084 nan 8.190 nan 0.000 0.478 269 L N 5.635 126.703 121.223 -0.258 0.000 2.330 269 L HA 0.576 4.912 4.340 -0.007 0.000 0.271 269 L C -0.369 176.323 176.870 -0.297 0.000 1.013 269 L CA -0.753 53.946 54.840 -0.236 0.000 0.816 269 L CB 2.030 43.941 42.059 -0.245 0.000 1.287 269 L HN 0.427 nan 8.230 nan 0.000 0.435 270 L N 2.763 123.840 121.223 -0.244 0.000 2.353 270 L HA 0.448 4.783 4.340 -0.007 0.000 0.269 270 L C 0.248 176.971 176.870 -0.245 0.000 1.085 270 L CA -0.340 54.362 54.840 -0.229 0.000 0.938 270 L CB 1.002 42.972 42.059 -0.147 0.000 1.312 270 L HN 0.640 nan 8.230 nan 0.000 0.429 271 A N 2.327 124.960 122.820 -0.313 0.000 2.366 271 A HA 0.418 4.733 4.320 -0.007 0.000 0.272 271 A C -0.020 177.415 177.584 -0.248 0.000 1.135 271 A CA -0.234 51.594 52.037 -0.347 0.000 0.804 271 A CB 0.167 19.010 19.000 -0.262 0.000 1.064 271 A HN 0.708 nan 8.150 nan 0.000 0.499 272 Y N -0.418 119.853 120.300 -0.048 0.000 2.527 272 Y HA 0.500 5.046 4.550 -0.007 0.000 0.247 272 Y C 0.058 175.958 175.900 0.001 0.000 1.138 272 Y CA -0.629 57.437 58.100 -0.057 0.000 1.228 272 Y CB -0.125 38.293 38.460 -0.069 0.000 1.252 272 Y HN 0.560 nan 8.280 nan 0.000 0.531 273 E N 1.762 121.947 120.200 -0.024 0.000 2.266 273 E HA 0.536 4.881 4.350 -0.007 0.000 0.268 273 E C -1.562 175.010 176.600 -0.046 0.000 0.879 273 E CA -0.992 55.420 56.400 0.021 0.000 0.762 273 E CB 2.753 32.471 29.700 0.030 0.000 1.199 273 E HN 0.223 nan 8.360 nan 0.000 0.422 274 M N 3.372 122.892 119.600 -0.133 0.000 2.151 274 M HA 0.305 4.781 4.480 -0.007 0.000 0.290 274 M C -1.210 174.865 176.300 -0.374 0.000 0.965 274 M CA -0.303 54.761 55.300 -0.395 0.000 0.930 274 M CB 0.910 33.240 32.600 -0.449 0.000 1.560 274 M HN 0.465 nan 8.290 nan 0.000 0.438 275 N N 3.598 122.041 118.700 -0.428 0.000 2.725 275 N HA -0.183 4.553 4.740 -0.007 0.000 0.251 275 N C 0.632 176.044 175.510 -0.164 0.000 1.031 275 N CA 1.681 54.557 53.050 -0.289 0.000 0.720 275 N CB -1.340 36.975 38.487 -0.288 0.000 0.930 275 N HN 1.225 nan 8.380 nan 0.000 0.543 276 G N -2.300 106.425 108.800 -0.126 0.000 2.179 276 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.260 276 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.260 276 G C 0.277 175.155 174.900 -0.036 0.000 0.977 276 G CA 1.477 46.540 45.100 -0.062 0.000 0.641 276 G HN 1.206 nan 8.290 nan 0.000 0.533 277 T N -2.533 111.991 114.554 -0.050 0.000 2.907 277 T HA 0.685 5.030 4.350 -0.007 0.000 0.290 277 T C -0.048 174.661 174.700 0.015 0.000 1.066 277 T CA 0.108 62.197 62.100 -0.017 0.000 1.012 277 T CB 2.530 71.377 68.868 -0.035 0.000 1.184 277 T HN 0.477 nan 8.240 nan 0.000 0.522 278 E N 0.131 120.362 120.200 0.052 0.000 2.534 278 E HA 0.028 4.373 4.350 -0.007 0.000 0.264 278 E C -0.480 176.192 176.600 0.119 0.000 0.981 278 E CA -0.581 55.895 56.400 0.126 0.000 0.948 278 E CB 0.302 30.075 29.700 0.122 0.000 0.934 278 E HN 0.548 nan 8.360 nan 0.000 0.459 279 L N 7.158 128.499 121.223 0.196 0.000 2.584 279 L HA 0.101 4.436 4.340 -0.007 0.000 0.272 279 L C -2.231 174.759 176.870 0.200 0.000 1.195 279 L CA -0.863 54.072 54.840 0.159 0.000 0.920 279 L CB 0.210 42.350 42.059 0.134 0.000 1.173 279 L HN 0.487 nan 8.230 nan 0.000 0.489 280 P HA 0.063 nan 4.420 nan 0.000 0.270 280 P C 0.270 177.659 177.300 0.149 0.000 1.223 280 P CA -0.162 62.996 63.100 0.096 0.000 0.785 280 P CB 0.479 32.260 31.700 0.134 0.000 0.923 281 R N 1.281 121.843 120.500 0.103 0.000 2.083 281 R HA -0.184 4.151 4.340 -0.007 0.000 0.237 281 R C 1.270 177.751 176.300 0.302 0.000 1.137 281 R CA 1.868 58.101 56.100 0.221 0.000 0.951 281 R CB -0.557 29.788 30.300 0.075 0.000 0.851 281 R HN 0.445 nan 8.270 nan 0.000 0.434 282 D N -0.612 119.831 120.400 0.071 0.000 2.309 282 D HA -0.126 4.510 4.640 -0.007 0.000 0.212 282 D C 0.744 176.828 176.300 -0.359 0.000 0.968 282 D CA 1.057 55.025 54.000 -0.053 0.000 0.882 282 D CB -0.001 40.647 40.800 -0.254 0.000 0.918 282 D HN 0.440 nan 8.370 nan 0.000 0.503 283 H N -1.342 117.683 119.070 -0.075 0.000 2.505 283 H HA 0.372 4.924 4.556 -0.007 0.000 0.286 283 H C 1.297 176.336 175.328 -0.482 0.000 1.072 283 H CA 0.593 56.464 56.048 -0.295 0.000 1.141 283 H CB 0.933 30.535 29.762 -0.267 0.000 1.550 283 H HN 0.148 nan 8.280 nan 0.000 0.547 284 G N 1.061 109.484 108.800 -0.628 0.000 2.159 284 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.170 284 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.170 284 G C 0.023 174.686 174.900 -0.396 0.000 1.007 284 G CA -0.423 44.020 45.100 -1.094 0.000 0.672 284 G HN 0.318 nan 8.290 nan 0.000 0.507 285 F N 2.888 122.791 119.950 -0.078 0.000 2.604 285 F HA 0.322 4.844 4.527 -0.008 0.000 0.390 285 F C -0.255 175.579 175.800 0.057 0.000 1.053 285 F CA -0.108 57.897 58.000 0.009 0.000 1.256 285 F CB 0.965 39.998 39.000 0.054 0.000 0.996 285 F HN 0.018 nan 8.300 nan 0.000 0.564 286 P HA 0.071 nan 4.420 nan 0.000 0.252 286 P C -0.759 176.180 177.300 -0.601 0.000 1.218 286 P CA 0.595 62.842 63.100 -1.421 0.000 0.807 286 P CB 0.735 31.465 31.700 -1.618 0.000 1.072 287 V N 0.951 120.598 119.914 -0.446 0.000 2.851 287 V HA 0.421 4.536 4.120 -0.007 0.000 0.307 287 V C -0.206 175.737 176.094 -0.252 0.000 1.129 287 V CA -0.833 61.323 62.300 -0.241 0.000 0.932 287 V CB 2.923 34.676 31.823 -0.118 0.000 1.024 287 V HN 0.127 nan 8.190 nan 0.000 0.426 288 R N 2.317 122.643 120.500 -0.292 0.000 2.836 288 R HA 0.901 5.236 4.340 -0.007 0.000 0.269 288 R C -1.747 174.293 176.300 -0.434 0.000 1.010 288 R CA -0.803 55.061 56.100 -0.392 0.000 0.930 288 R CB 2.070 32.066 30.300 -0.506 0.000 1.218 288 R HN 0.330 nan 8.270 nan 0.000 0.473 289 V N 1.747 121.343 119.914 -0.530 0.000 2.546 289 V HA 0.311 4.426 4.120 -0.007 0.000 0.284 289 V C -0.233 175.472 176.094 -0.650 0.000 1.050 289 V CA -0.643 61.274 62.300 -0.637 0.000 0.981 289 V CB 1.431 32.662 31.823 -0.986 0.000 0.990 289 V HN 0.503 nan 8.190 nan 0.000 0.474 290 V N 5.369 124.891 119.914 -0.652 0.000 2.378 290 V HA 0.371 4.487 4.120 -0.007 0.000 0.288 290 V C -0.219 175.548 176.094 -0.546 0.000 1.016 290 V CA -0.495 61.357 62.300 -0.747 0.000 0.840 290 V CB 1.842 33.026 31.823 -1.064 0.000 0.994 290 V HN 0.628 nan 8.190 nan 0.000 0.431 291 V N 7.493 127.137 119.914 -0.450 0.000 2.275 291 V HA 0.328 4.443 4.120 -0.007 0.000 0.272 291 V C -2.337 173.547 176.094 -0.351 0.000 1.028 291 V CA -1.931 60.165 62.300 -0.339 0.000 0.810 291 V CB 1.204 32.912 31.823 -0.192 0.000 1.043 291 V HN 0.704 nan 8.190 nan 0.000 0.453 292 P HA 0.231 nan 4.420 nan 0.000 0.268 292 P C 1.108 178.207 177.300 -0.335 0.000 1.205 292 P CA 1.065 63.778 63.100 -0.645 0.000 0.771 292 P CB 0.763 31.452 31.700 -1.685 0.000 0.858 293 G N 0.511 109.447 108.800 0.227 0.000 2.168 293 G HA2 -0.198 3.757 3.960 -0.007 0.000 0.263 293 G HA3 -0.198 3.757 3.960 -0.007 0.000 0.263 293 G C 0.026 175.123 174.900 0.328 0.000 0.977 293 G CA 0.092 45.476 45.100 0.474 0.000 0.659 293 G HN 0.530 nan 8.290 nan 0.000 0.533 294 V N -0.033 120.013 119.914 0.221 0.000 2.864 294 V HA 0.687 4.802 4.120 -0.007 0.000 0.314 294 V C 1.018 177.181 176.094 0.114 0.000 1.073 294 V CA -0.435 61.950 62.300 0.142 0.000 0.956 294 V CB 1.940 33.790 31.823 0.046 0.000 1.023 294 V HN 0.554 nan 8.190 nan 0.000 0.435 295 V N 3.570 123.536 119.914 0.085 0.000 2.814 295 V HA 0.143 4.258 4.120 -0.007 0.000 0.307 295 V C 1.666 177.722 176.094 -0.064 0.000 1.089 295 V CA 1.402 63.707 62.300 0.008 0.000 1.212 295 V CB 1.276 33.092 31.823 -0.012 0.000 0.912 295 V HN 1.108 nan 8.190 nan 0.000 0.497 296 G N 4.509 113.249 108.800 -0.099 0.000 2.485 296 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.221 296 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.221 296 G C 1.560 176.388 174.900 -0.121 0.000 1.115 296 G CA 1.051 46.095 45.100 -0.095 0.000 0.751 296 G HN 1.352 nan 8.290 nan 0.000 0.567 297 A N 0.646 123.365 122.820 -0.169 0.000 2.024 297 A HA -0.073 4.243 4.320 -0.007 0.000 0.220 297 A C 2.407 180.029 177.584 0.063 0.000 1.164 297 A CA 1.516 53.471 52.037 -0.137 0.000 0.643 297 A CB -0.208 18.500 19.000 -0.486 0.000 0.806 297 A HN 0.267 nan 8.150 nan 0.000 0.451 298 R N 0.177 120.688 120.500 0.018 0.000 2.276 298 R HA 0.123 4.458 4.340 -0.007 0.000 0.196 298 R C 0.349 176.637 176.300 -0.020 0.000 0.961 298 R CA 0.329 56.480 56.100 0.085 0.000 1.024 298 R CB -0.890 29.463 30.300 0.089 0.000 0.940 298 R HN 0.347 nan 8.270 nan 0.000 0.480 299 S N 1.877 117.484 115.700 -0.154 0.000 4.139 299 S HA 0.128 4.594 4.470 -0.007 0.000 0.215 299 S C 0.145 174.546 174.600 -0.333 0.000 1.390 299 S CA -0.231 57.770 58.200 -0.332 0.000 0.885 299 S CB -0.018 62.937 63.200 -0.409 0.000 1.560 299 S HN -0.091 nan 8.310 nan 0.000 0.449 300 V N 4.201 123.952 119.914 -0.270 0.000 2.493 300 V HA 0.037 4.152 4.120 -0.007 0.000 0.292 300 V C 0.781 176.692 176.094 -0.305 0.000 1.016 300 V CA 0.234 62.447 62.300 -0.145 0.000 1.097 300 V CB 0.033 31.888 31.823 0.054 0.000 0.947 300 V HN 0.552 nan 8.190 nan 0.000 0.479 301 K N 4.593 124.752 120.400 -0.402 0.000 2.098 301 K HA 0.262 4.578 4.320 -0.007 0.000 0.257 301 K C -0.195 176.189 176.600 -0.361 0.000 0.999 301 K CA -0.529 55.321 56.287 -0.728 0.000 0.924 301 K CB 0.644 32.242 32.500 -1.504 0.000 1.028 301 K HN 0.725 nan 8.250 nan 0.000 0.466 302 W N 1.267 122.521 121.300 -0.076 0.000 6.111 302 W HA -0.211 4.445 4.660 -0.007 0.000 0.409 302 W C -0.379 176.165 176.519 0.041 0.000 1.586 302 W CA -0.428 56.897 57.345 -0.035 0.000 1.027 302 W CB -2.017 27.441 29.460 -0.003 0.000 2.784 302 W HN 0.390 nan 8.180 nan 0.000 1.485 303 L N 2.139 123.443 121.223 0.134 0.000 2.534 303 L HA 0.042 4.378 4.340 -0.007 0.000 0.271 303 L C 1.872 178.902 176.870 0.268 0.000 1.178 303 L CA 1.019 55.952 54.840 0.154 0.000 0.907 303 L CB 0.418 42.499 42.059 0.038 0.000 1.164 303 L HN 0.243 nan 8.230 nan 0.000 0.482 304 R N 4.063 124.694 120.500 0.218 0.000 2.250 304 R HA 0.270 4.606 4.340 -0.007 0.000 0.194 304 R C 0.511 176.868 176.300 0.094 0.000 0.927 304 R CA -0.211 55.981 56.100 0.154 0.000 1.052 304 R CB 0.351 30.735 30.300 0.141 0.000 1.055 304 R HN 0.562 nan 8.270 nan 0.000 0.537 305 R N 0.608 121.187 120.500 0.132 0.000 2.668 305 R HA 0.419 4.754 4.340 -0.007 0.000 0.272 305 R C -1.963 174.438 176.300 0.168 0.000 1.019 305 R CA -0.652 55.519 56.100 0.118 0.000 0.894 305 R CB 2.751 33.109 30.300 0.096 0.000 1.228 305 R HN 0.019 nan 8.270 nan 0.000 0.460 306 V N 2.437 122.437 119.914 0.143 0.000 2.483 306 V HA 0.764 4.880 4.120 -0.007 0.000 0.297 306 V C -0.739 175.390 176.094 0.058 0.000 1.027 306 V CA -0.617 61.771 62.300 0.147 0.000 0.855 306 V CB 1.488 33.411 31.823 0.166 0.000 0.995 306 V HN 0.888 nan 8.190 nan 0.000 0.424 307 A N 4.514 127.321 122.820 -0.021 0.000 2.374 307 A HA 0.850 5.166 4.320 -0.007 0.000 0.305 307 A C -0.906 176.638 177.584 -0.067 0.000 1.053 307 A CA -0.559 51.473 52.037 -0.008 0.000 0.726 307 A CB 1.801 20.814 19.000 0.022 0.000 1.229 307 A HN 0.609 nan 8.150 nan 0.000 0.431 308 V N 1.831 121.704 119.914 -0.069 0.000 2.498 308 V HA 0.656 4.772 4.120 -0.007 0.000 0.279 308 V C 0.564 176.774 176.094 0.194 0.000 1.048 308 V CA 0.148 62.429 62.300 -0.031 0.000 0.967 308 V CB 1.248 32.863 31.823 -0.347 0.000 0.988 308 V HN 0.971 nan 8.190 nan 0.000 0.473 309 S N 5.464 121.339 115.700 0.291 0.000 2.541 309 S HA 0.589 5.054 4.470 -0.007 0.000 0.271 309 S C -2.283 172.363 174.600 0.076 0.000 1.133 309 S CA -1.169 57.162 58.200 0.219 0.000 0.876 309 S CB 2.538 65.776 63.200 0.064 0.000 1.105 309 S HN 0.510 nan 8.310 nan 0.000 0.470 310 P HA 0.188 nan 4.420 nan 0.000 0.236 310 P C -0.513 176.572 177.300 -0.358 0.000 1.177 310 P CA 0.548 63.028 63.100 -1.032 0.000 0.773 310 P CB 0.003 31.007 31.700 -1.161 0.000 0.878 311 D N -0.067 120.235 120.400 -0.164 0.000 2.350 311 D HA 0.196 4.831 4.640 -0.007 0.000 0.238 311 D C -0.083 176.028 176.300 -0.315 0.000 0.989 311 D CA -0.649 53.251 54.000 -0.166 0.000 0.921 311 D CB 1.913 42.614 40.800 -0.165 0.000 1.297 311 D HN -0.050 nan 8.370 nan 0.000 0.490 312 E N 0.116 119.937 120.200 -0.632 0.000 2.422 312 E HA 0.034 4.379 4.350 -0.007 0.000 0.260 312 E C -0.021 176.398 176.600 -0.301 0.000 1.108 312 E CA -0.009 55.971 56.400 -0.700 0.000 0.943 312 E CB 0.695 30.079 29.700 -0.526 0.000 0.961 312 E HN 0.258 nan 8.360 nan 0.000 0.443 313 S N 2.607 118.179 115.700 -0.214 0.000 2.563 313 S HA 0.020 4.485 4.470 -0.007 0.000 0.294 313 S C -1.614 172.919 174.600 -0.111 0.000 1.279 313 S CA -1.085 57.039 58.200 -0.126 0.000 1.069 313 S CB 0.656 63.804 63.200 -0.087 0.000 0.828 313 S HN 0.371 nan 8.310 nan 0.000 0.497 314 P HA 0.083 nan 4.420 nan 0.000 0.253 314 P C 0.296 177.548 177.300 -0.080 0.000 1.260 314 P CA -0.095 62.956 63.100 -0.083 0.000 0.800 314 P CB -0.089 31.572 31.700 -0.065 0.000 1.162 315 S N -0.057 115.603 115.700 -0.066 0.000 2.563 315 S HA -0.089 4.377 4.470 -0.007 0.000 0.284 315 S C 1.476 175.993 174.600 -0.137 0.000 1.331 315 S CA 0.024 58.189 58.200 -0.057 0.000 1.047 315 S CB 0.001 63.195 63.200 -0.009 0.000 0.859 315 S HN 0.279 nan 8.310 nan 0.000 0.514 316 H N 3.979 122.827 119.070 -0.369 0.000 2.357 316 H HA -0.117 4.434 4.556 -0.007 0.000 0.296 316 H C 1.424 176.419 175.328 -0.556 0.000 1.108 316 H CA 2.704 58.391 56.048 -0.603 0.000 1.273 316 H CB -0.043 29.075 29.762 -1.073 0.000 1.367 316 H HN 0.766 nan 8.280 nan 0.000 0.498 317 W N -0.061 121.133 121.300 -0.177 0.000 2.800 317 W HA 0.011 4.666 4.660 -0.008 0.000 0.249 317 W C 1.957 178.449 176.519 -0.045 0.000 1.294 317 W CA 0.732 57.996 57.345 -0.134 0.000 1.402 317 W CB -0.132 29.303 29.460 -0.043 0.000 1.126 317 W HN 0.419 nan 8.180 nan 0.000 0.652 318 Q N 0.229 120.050 119.800 0.034 0.000 2.226 318 Q HA -0.077 4.259 4.340 -0.007 0.000 0.199 318 Q C 2.202 178.175 176.000 -0.044 0.000 0.945 318 Q CA 1.248 57.068 55.803 0.028 0.000 0.861 318 Q CB -0.138 28.590 28.738 -0.016 0.000 0.953 318 Q HN -0.035 nan 8.270 nan 0.000 0.490 319 Q N -0.313 119.397 119.800 -0.151 0.000 2.204 319 Q HA 0.161 4.496 4.340 -0.007 0.000 0.198 319 Q C 0.332 176.179 176.000 -0.255 0.000 0.946 319 Q CA 0.788 56.499 55.803 -0.153 0.000 0.859 319 Q CB 0.467 29.112 28.738 -0.156 0.000 0.946 319 Q HN 0.373 nan 8.270 nan 0.000 0.474 320 N N 0.825 119.160 118.700 -0.607 0.000 2.433 320 N HA 0.132 4.867 4.740 -0.007 0.000 0.270 320 N C -0.968 173.622 175.510 -1.533 0.000 1.354 320 N CA 0.105 52.479 53.050 -1.127 0.000 0.889 320 N CB 1.408 39.385 38.487 -0.849 0.000 1.285 320 N HN 0.083 nan 8.380 nan 0.000 0.503 321 D N -0.821 119.024 120.400 -0.925 0.000 2.692 321 D HA 0.202 4.838 4.640 -0.007 0.000 0.290 321 D C -0.909 175.421 176.300 0.051 0.000 1.281 321 D CA -0.277 53.425 54.000 -0.498 0.000 0.804 321 D CB 0.645 41.106 40.800 -0.565 0.000 1.331 321 D HN -0.049 nan 8.370 nan 0.000 0.432 322 Y N -0.493 119.984 120.300 0.295 0.000 3.027 322 Y HA -0.226 4.319 4.550 -0.008 0.000 0.195 322 Y C 0.076 176.076 175.900 0.168 0.000 1.381 322 Y CA 0.741 58.982 58.100 0.235 0.000 1.015 322 Y CB -1.442 37.148 38.460 0.217 0.000 1.329 322 Y HN 0.129 nan 8.280 nan 0.000 0.462 323 K N -0.362 120.186 120.400 0.247 0.000 2.482 323 K HA 0.803 5.118 4.320 -0.007 0.000 0.257 323 K C 0.441 176.806 176.600 -0.393 0.000 0.969 323 K CA -0.696 55.524 56.287 -0.112 0.000 0.842 323 K CB 2.554 34.897 32.500 -0.262 0.000 1.359 323 K HN 0.215 nan 8.250 nan 0.000 0.441 324 G N 1.015 109.497 108.800 -0.530 0.000 2.371 324 G HA2 0.697 4.653 3.960 -0.007 0.000 0.326 324 G HA3 0.697 4.653 3.960 -0.007 0.000 0.326 324 G C -1.169 173.235 174.900 -0.826 0.000 1.127 324 G CA -0.281 44.540 45.100 -0.466 0.000 0.885 324 G HN 0.289 nan 8.290 nan 0.000 0.477 325 F N -0.355 119.510 119.950 -0.141 0.000 2.629 325 F HA 0.573 5.096 4.527 -0.007 0.000 0.316 325 F C 0.679 176.425 175.800 -0.091 0.000 1.081 325 F CA -0.913 56.998 58.000 -0.149 0.000 0.954 325 F CB 2.081 40.941 39.000 -0.234 0.000 1.337 325 F HN 0.474 nan 8.300 nan 0.000 0.474 326 S N 1.928 117.716 115.700 0.148 0.000 2.573 326 S HA 0.133 4.599 4.470 -0.007 0.000 0.277 326 S C -1.550 173.130 174.600 0.132 0.000 1.346 326 S CA -0.952 57.308 58.200 0.099 0.000 1.034 326 S CB 0.657 63.902 63.200 0.074 0.000 0.879 326 S HN 0.389 nan 8.310 nan 0.000 0.528 327 P HA -0.013 nan 4.420 nan 0.000 0.225 327 P C 1.521 178.962 177.300 0.235 0.000 1.148 327 P CA 0.841 64.113 63.100 0.286 0.000 0.779 327 P CB -0.669 31.171 31.700 0.235 0.000 0.780 328 C N -3.058 116.311 119.300 0.116 0.000 2.481 328 C HA 0.150 4.606 4.460 -0.007 0.000 0.275 328 C C 1.212 176.227 174.990 0.042 0.000 1.419 328 C CA -0.525 58.530 59.018 0.061 0.000 1.773 328 C CB -1.543 26.215 27.740 0.030 0.000 1.862 328 C HN -0.067 nan 8.230 nan 0.000 0.530 329 V N 2.929 122.861 119.914 0.031 0.000 2.637 329 V HA 0.338 4.454 4.120 -0.007 0.000 0.296 329 V C -0.026 176.005 176.094 -0.105 0.000 1.046 329 V CA 0.956 63.203 62.300 -0.088 0.000 1.066 329 V CB 0.786 32.484 31.823 -0.208 0.000 0.968 329 V HN 0.509 nan 8.190 nan 0.000 0.483 330 D N 2.148 122.454 120.400 -0.157 0.000 2.614 330 D HA 0.314 4.949 4.640 -0.007 0.000 0.264 330 D C 0.373 176.517 176.300 -0.259 0.000 1.092 330 D CA -0.678 53.218 54.000 -0.173 0.000 1.071 330 D CB 1.303 42.108 40.800 0.008 0.000 1.443 330 D HN 0.386 nan 8.370 nan 0.000 0.528 331 W N 0.269 121.575 121.300 0.010 0.000 2.350 331 W HA -0.121 4.535 4.660 -0.007 0.000 0.289 331 W C 1.812 178.316 176.519 -0.024 0.000 1.215 331 W CA 1.083 58.421 57.345 -0.012 0.000 1.236 331 W CB -0.041 29.431 29.460 0.020 0.000 1.130 331 W HN 0.444 nan 8.180 nan 0.000 0.541 332 D N -0.954 119.544 120.400 0.163 0.000 2.363 332 D HA -0.080 4.556 4.640 -0.007 0.000 0.220 332 D C 1.484 177.799 176.300 0.025 0.000 0.994 332 D CA 1.680 55.735 54.000 0.092 0.000 0.890 332 D CB -1.029 39.819 40.800 0.078 0.000 0.906 332 D HN 0.282 nan 8.370 nan 0.000 0.530 333 T N -3.355 111.180 114.554 -0.032 0.000 2.975 333 T HA 0.175 4.520 4.350 -0.007 0.000 0.261 333 T C 0.684 175.288 174.700 -0.160 0.000 0.984 333 T CA -0.235 61.821 62.100 -0.074 0.000 0.911 333 T CB -0.174 68.653 68.868 -0.068 0.000 1.127 333 T HN -0.006 nan 8.240 nan 0.000 0.514 334 V N 2.923 122.678 119.914 -0.265 0.000 2.617 334 V HA 0.344 4.459 4.120 -0.007 0.000 0.304 334 V C -0.725 175.192 176.094 -0.295 0.000 1.040 334 V CA 0.538 62.534 62.300 -0.506 0.000 1.149 334 V CB 0.746 32.127 31.823 -0.737 0.000 0.914 334 V HN 0.587 nan 8.190 nan 0.000 0.487 335 D N 5.127 125.336 120.400 -0.319 0.000 2.386 335 D HA 0.216 4.852 4.640 -0.007 0.000 0.247 335 D C 0.075 176.395 176.300 0.033 0.000 1.336 335 D CA -0.378 53.584 54.000 -0.062 0.000 0.976 335 D CB 0.771 41.559 40.800 -0.020 0.000 1.257 335 D HN 0.525 nan 8.370 nan 0.000 0.570 336 Y N 2.035 122.390 120.300 0.092 0.000 2.569 336 Y HA -0.040 4.505 4.550 -0.007 0.000 0.293 336 Y C 2.124 178.104 175.900 0.134 0.000 1.144 336 Y CA 0.942 59.175 58.100 0.221 0.000 1.321 336 Y CB 0.141 38.675 38.460 0.123 0.000 0.982 336 Y HN 0.303 nan 8.280 nan 0.000 0.558 337 R N -0.878 119.731 120.500 0.182 0.000 2.280 337 R HA -0.070 4.266 4.340 -0.007 0.000 0.207 337 R C 1.928 178.276 176.300 0.079 0.000 1.043 337 R CA 1.447 57.609 56.100 0.104 0.000 1.006 337 R CB -0.391 29.948 30.300 0.066 0.000 0.885 337 R HN 0.348 nan 8.270 nan 0.000 0.467 338 T N -2.894 111.721 114.554 0.102 0.000 3.129 338 T HA 0.363 4.708 4.350 -0.007 0.000 0.251 338 T C 0.479 175.199 174.700 0.034 0.000 1.117 338 T CA 0.084 62.229 62.100 0.074 0.000 1.034 338 T CB 0.450 69.376 68.868 0.095 0.000 0.968 338 T HN 0.128 nan 8.240 nan 0.000 0.526 339 A N 1.931 124.749 122.820 -0.002 0.000 2.515 339 A HA 0.810 5.125 4.320 -0.007 0.000 0.296 339 A C -3.018 174.524 177.584 -0.071 0.000 1.094 339 A CA -2.020 49.944 52.037 -0.121 0.000 0.718 339 A CB 1.377 20.113 19.000 -0.440 0.000 1.307 339 A HN 0.186 nan 8.150 nan 0.000 0.408 340 P HA 0.472 nan 4.420 nan 0.000 0.282 340 P C -0.111 177.183 177.300 -0.009 0.000 1.249 340 P CA -0.039 63.049 63.100 -0.020 0.000 0.806 340 P CB 1.277 32.970 31.700 -0.010 0.000 0.984 341 A N 3.711 126.553 122.820 0.036 0.000 2.540 341 A HA 0.123 4.438 4.320 -0.007 0.000 0.239 341 A C 0.691 178.316 177.584 0.069 0.000 1.061 341 A CA -0.191 51.890 52.037 0.074 0.000 0.758 341 A CB -0.851 18.196 19.000 0.077 0.000 0.991 341 A HN 0.518 nan 8.150 nan 0.000 0.502 342 I N 2.554 123.181 120.570 0.095 0.000 2.668 342 I HA -0.034 4.132 4.170 -0.007 0.000 0.285 342 I C 1.173 177.340 176.117 0.082 0.000 1.168 342 I CA 0.289 61.638 61.300 0.082 0.000 1.424 342 I CB 0.377 38.438 38.000 0.101 0.000 1.377 342 I HN 0.772 nan 8.210 nan 0.000 0.560 343 Q N 4.679 124.524 119.800 0.074 0.000 2.160 343 Q HA 0.280 4.615 4.340 -0.007 0.000 0.166 343 Q C -0.101 175.952 176.000 0.090 0.000 0.592 343 Q CA -0.150 55.700 55.803 0.079 0.000 0.711 343 Q CB -0.042 28.743 28.738 0.078 0.000 1.157 343 Q HN 0.570 nan 8.270 nan 0.000 0.463 344 E N 1.509 121.760 120.200 0.086 0.000 2.398 344 E HA 0.219 4.564 4.350 -0.007 0.000 0.263 344 E C -0.415 176.246 176.600 0.102 0.000 1.046 344 E CA 0.036 56.495 56.400 0.098 0.000 0.908 344 E CB 0.640 30.380 29.700 0.066 0.000 0.963 344 E HN 0.152 nan 8.360 nan 0.000 0.431 345 L N 4.090 125.402 121.223 0.148 0.000 2.344 345 L HA 0.424 4.759 4.340 -0.007 0.000 0.272 345 L C -1.918 175.004 176.870 0.087 0.000 1.035 345 L CA -2.128 52.818 54.840 0.176 0.000 0.807 345 L CB 1.058 43.351 42.059 0.389 0.000 1.237 345 L HN 0.392 nan 8.230 nan 0.000 0.442 346 P HA 0.041 nan 4.420 nan 0.000 0.276 346 P C -0.461 176.885 177.300 0.076 0.000 1.261 346 P CA -0.332 62.801 63.100 0.055 0.000 0.800 346 P CB 1.209 32.949 31.700 0.066 0.000 1.066 347 V N 0.935 120.872 119.914 0.038 0.000 2.694 347 V HA 0.048 4.164 4.120 -0.007 0.000 0.306 347 V C -0.044 176.142 176.094 0.153 0.000 1.054 347 V CA 0.980 63.314 62.300 0.057 0.000 1.161 347 V CB 0.036 31.866 31.823 0.011 0.000 0.916 347 V HN 0.677 nan 8.190 nan 0.000 0.490 348 Q N 4.818 124.757 119.800 0.232 0.000 2.377 348 Q HA 0.735 5.070 4.340 -0.007 0.000 0.279 348 Q C -1.090 175.083 176.000 0.287 0.000 1.049 348 Q CA -0.042 55.933 55.803 0.287 0.000 0.825 348 Q CB 2.485 31.467 28.738 0.406 0.000 1.401 348 Q HN 1.166 nan 8.270 nan 0.000 0.404 349 S N 0.994 116.806 115.700 0.186 0.000 2.565 349 S HA 1.026 5.492 4.470 -0.007 0.000 0.269 349 S C -1.503 173.029 174.600 -0.113 0.000 1.153 349 S CA -0.237 57.999 58.200 0.061 0.000 0.835 349 S CB 1.342 64.597 63.200 0.092 0.000 1.122 349 S HN 1.243 nan 8.310 nan 0.000 0.462 350 A N 0.892 123.463 122.820 -0.414 0.000 2.606 350 A HA 0.770 5.085 4.320 -0.007 0.000 0.293 350 A C -1.284 176.308 177.584 0.013 0.000 1.082 350 A CA -0.767 51.124 52.037 -0.244 0.000 0.685 350 A CB 1.385 20.027 19.000 -0.597 0.000 1.284 350 A HN 1.344 nan 8.150 nan 0.000 0.408 351 V N 1.791 121.965 119.914 0.433 0.000 2.432 351 V HA 0.399 4.514 4.120 -0.007 0.000 0.275 351 V C 1.351 177.523 176.094 0.130 0.000 1.043 351 V CA 0.620 63.072 62.300 0.254 0.000 0.925 351 V CB 0.830 32.807 31.823 0.257 0.000 0.985 351 V HN 1.180 nan 8.190 nan 0.000 0.466 352 T N 0.775 115.291 114.554 -0.063 0.000 3.015 352 T HA 0.157 4.502 4.350 -0.007 0.000 0.250 352 T C 0.457 175.137 174.700 -0.033 0.000 1.057 352 T CA 0.123 62.206 62.100 -0.030 0.000 1.066 352 T CB 0.305 69.125 68.868 -0.080 0.000 0.959 352 T HN 0.561 nan 8.240 nan 0.000 0.488 353 Q N 1.623 121.378 119.800 -0.075 0.000 2.271 353 Q HA 0.434 4.769 4.340 -0.007 0.000 0.268 353 Q C -3.095 172.888 176.000 -0.029 0.000 1.021 353 Q CA -2.401 53.371 55.803 -0.051 0.000 0.802 353 Q CB 2.887 31.577 28.738 -0.081 0.000 1.282 353 Q HN 0.068 nan 8.270 nan 0.000 0.431 354 P HA 0.234 nan 4.420 nan 0.000 0.279 354 P C -0.879 176.429 177.300 0.015 0.000 1.282 354 P CA -0.411 62.689 63.100 0.001 0.000 0.788 354 P CB 0.929 32.631 31.700 0.002 0.000 1.139 355 R N -0.466 120.046 120.500 0.020 0.000 2.598 355 R HA 0.471 4.807 4.340 -0.007 0.000 0.279 355 R C -2.168 174.149 176.300 0.029 0.000 0.984 355 R CA -2.199 53.923 56.100 0.037 0.000 0.999 355 R CB -0.438 29.885 30.300 0.039 0.000 1.114 355 R HN 0.366 nan 8.270 nan 0.000 0.493 356 P HA -0.042 nan 4.420 nan 0.000 0.264 356 P C 0.633 177.948 177.300 0.025 0.000 1.183 356 P CA 1.020 64.137 63.100 0.028 0.000 0.763 356 P CB 0.355 32.084 31.700 0.048 0.000 0.807 357 G N 1.525 110.335 108.800 0.016 0.000 2.184 357 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.264 357 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.264 357 G C 0.494 175.401 174.900 0.012 0.000 0.975 357 G CA 0.053 45.161 45.100 0.015 0.000 0.642 357 G HN 0.864 nan 8.290 nan 0.000 0.536 358 A N -0.140 122.686 122.820 0.011 0.000 2.445 358 A HA 0.730 5.046 4.320 -0.007 0.000 0.242 358 A C 0.794 178.380 177.584 0.005 0.000 1.075 358 A CA 1.050 53.092 52.037 0.008 0.000 0.777 358 A CB 0.605 19.609 19.000 0.008 0.000 1.013 358 A HN 2.080 nan 8.150 nan 0.000 0.493 359 A N 2.099 124.921 122.820 0.004 0.000 2.277 359 A HA 0.551 4.866 4.320 -0.007 0.000 0.318 359 A C 0.058 177.643 177.584 0.001 0.000 1.339 359 A CA -0.166 51.872 52.037 0.002 0.000 0.875 359 A CB -0.062 18.940 19.000 0.003 0.000 1.158 359 A HN 2.040 nan 8.150 nan 0.000 0.514 360 V N 0.745 120.659 119.914 -0.001 0.000 2.716 360 V HA 0.748 4.864 4.120 -0.007 0.000 0.304 360 V C -2.620 173.473 176.094 -0.002 0.000 1.053 360 V CA -2.447 59.852 62.300 -0.001 0.000 0.984 360 V CB 1.205 33.027 31.823 -0.002 0.000 1.021 360 V HN 0.626 nan 8.190 nan 0.000 0.467 361 P HA 0.347 nan 4.420 nan 0.000 0.274 361 P C -2.692 174.606 177.300 -0.003 0.000 1.231 361 P CA -1.450 61.649 63.100 -0.002 0.000 0.790 361 P CB -0.050 31.649 31.700 -0.001 0.000 0.951 362 P HA 0.233 nan 4.420 nan 0.000 0.274 362 P C 0.681 177.979 177.300 -0.003 0.000 1.256 362 P CA 0.587 63.685 63.100 -0.004 0.000 0.795 362 P CB 0.322 32.019 31.700 -0.004 0.000 1.038 363 G N 0.725 109.522 108.800 -0.004 0.000 2.893 363 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.222 363 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.222 363 G C -0.926 173.972 174.900 -0.003 0.000 1.345 363 G CA -0.399 44.700 45.100 -0.003 0.000 1.129 363 G HN 0.576 nan 8.290 nan 0.000 0.560 364 E N -0.087 120.112 120.200 -0.001 0.000 2.202 364 E HA 0.644 4.990 4.350 -0.007 0.000 0.272 364 E C -1.200 175.400 176.600 0.001 0.000 0.951 364 E CA -0.775 55.625 56.400 0.000 0.000 0.813 364 E CB 2.543 32.244 29.700 0.002 0.000 1.151 364 E HN 0.559 nan 8.360 nan 0.000 0.398 365 L N 1.243 122.469 121.223 0.004 0.000 2.409 365 L HA 0.366 4.701 4.340 -0.007 0.000 0.272 365 L C -1.017 175.861 176.870 0.013 0.000 0.980 365 L CA -0.146 54.697 54.840 0.006 0.000 0.826 365 L CB 2.117 44.179 42.059 0.005 0.000 1.268 365 L HN 0.361 nan 8.230 nan 0.000 0.407 366 T N 4.742 119.301 114.554 0.009 0.000 2.738 366 T HA 0.501 4.847 4.350 -0.007 0.000 0.298 366 T C -0.266 174.441 174.700 0.011 0.000 0.962 366 T CA -0.265 61.843 62.100 0.013 0.000 0.972 366 T CB 0.758 69.625 68.868 -0.002 0.000 0.928 366 T HN 0.378 nan 8.240 nan 0.000 0.474 367 V N 5.278 125.224 119.914 0.053 0.000 2.509 367 V HA 0.465 4.580 4.120 -0.007 0.000 0.284 367 V C 0.262 176.349 176.094 -0.011 0.000 1.047 367 V CA -0.498 61.847 62.300 0.076 0.000 0.952 367 V CB 1.074 33.021 31.823 0.207 0.000 0.988 367 V HN 0.747 nan 8.190 nan 0.000 0.469 368 K N 2.331 122.573 120.400 -0.264 0.000 2.482 368 K HA 0.885 5.201 4.320 -0.007 0.000 0.257 368 K C -0.065 175.821 176.600 -1.190 0.000 0.969 368 K CA -0.620 55.248 56.287 -0.699 0.000 0.842 368 K CB 2.701 34.951 32.500 -0.416 0.000 1.359 368 K HN 0.910 nan 8.250 nan 0.000 0.441 369 G N 0.259 107.932 108.800 -1.879 0.000 2.490 369 G HA2 0.390 4.346 3.960 -0.007 0.000 0.308 369 G HA3 0.390 4.346 3.960 -0.007 0.000 0.308 369 G C -2.155 172.059 174.900 -1.142 0.000 1.286 369 G CA -0.700 43.590 45.100 -1.350 0.000 0.825 369 G HN 0.546 nan 8.290 nan 0.000 0.479 370 Y N -1.616 118.443 120.300 -0.403 0.000 2.630 370 Y HA 0.914 5.460 4.550 -0.008 0.000 0.337 370 Y C -0.081 176.049 175.900 0.382 0.000 1.051 370 Y CA -1.394 56.609 58.100 -0.162 0.000 1.121 370 Y CB 1.798 40.060 38.460 -0.330 0.000 1.299 370 Y HN 1.289 nan 8.280 nan 0.000 0.498 371 A N 1.046 124.239 122.820 0.621 0.000 2.574 371 A HA 0.717 5.033 4.320 -0.007 0.000 0.297 371 A C -2.241 175.737 177.584 0.657 0.000 1.062 371 A CA -0.553 51.807 52.037 0.540 0.000 0.686 371 A CB 1.129 20.340 19.000 0.352 0.000 1.285 371 A HN 1.073 nan 8.150 nan 0.000 0.403 372 W N 0.755 122.253 121.300 0.329 0.000 3.153 372 W HA 0.627 5.284 4.660 -0.006 0.000 0.316 372 W C -1.128 175.498 176.519 0.178 0.000 1.255 372 W CA 0.192 57.701 57.345 0.274 0.000 1.192 372 W CB 1.506 31.155 29.460 0.315 0.000 1.400 372 W HN 1.070 nan 8.180 nan 0.000 0.568 373 S N 1.656 116.930 115.700 -0.709 0.000 2.546 373 S HA 0.713 5.179 4.470 -0.007 0.000 0.274 373 S C -0.120 173.594 174.600 -1.475 0.000 1.121 373 S CA -0.074 57.652 58.200 -0.790 0.000 0.887 373 S CB 1.047 64.028 63.200 -0.367 0.000 1.094 373 S HN 1.011 nan 8.310 nan 0.000 0.474 374 G N 0.675 108.895 108.800 -0.967 0.000 2.653 374 G HA2 0.448 4.403 3.960 -0.007 0.000 0.265 374 G HA3 0.448 4.403 3.960 -0.007 0.000 0.265 374 G C 1.065 175.816 174.900 -0.249 0.000 1.237 374 G CA 0.161 44.913 45.100 -0.581 0.000 0.946 374 G HN 1.872 nan 8.290 nan 0.000 0.522 375 G N -1.780 107.030 108.800 0.016 0.000 2.258 375 G HA2 0.186 4.142 3.960 -0.007 0.000 0.274 375 G HA3 0.186 4.142 3.960 -0.007 0.000 0.274 375 G C 1.497 176.446 174.900 0.082 0.000 1.021 375 G CA 1.203 46.377 45.100 0.123 0.000 0.798 375 G HN 2.541 nan 8.290 nan 0.000 0.507 376 G N -1.560 107.257 108.800 0.029 0.000 2.168 376 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.263 376 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.263 376 G C 0.489 175.168 174.900 -0.368 0.000 0.977 376 G CA 0.879 45.696 45.100 -0.472 0.000 0.659 376 G HN 1.050 nan 8.290 nan 0.000 0.533 377 R N 1.388 121.727 120.500 -0.268 0.000 2.370 377 R HA 0.373 4.709 4.340 -0.007 0.000 0.309 377 R C 0.977 177.130 176.300 -0.246 0.000 1.059 377 R CA 0.263 56.222 56.100 -0.236 0.000 0.981 377 R CB 0.387 30.567 30.300 -0.201 0.000 0.972 377 R HN 0.789 nan 8.270 nan 0.000 0.437 378 E N 1.496 121.574 120.200 -0.203 0.000 2.392 378 E HA 0.122 4.467 4.350 -0.007 0.000 0.259 378 E C -0.653 175.864 176.600 -0.140 0.000 1.108 378 E CA -0.745 55.564 56.400 -0.152 0.000 0.916 378 E CB 0.795 30.421 29.700 -0.123 0.000 0.989 378 E HN 0.115 nan 8.360 nan 0.000 0.432 379 V N 3.408 123.277 119.914 -0.075 0.000 2.455 379 V HA -0.002 4.113 4.120 -0.007 0.000 0.273 379 V C 1.077 177.120 176.094 -0.084 0.000 1.045 379 V CA 0.026 62.289 62.300 -0.061 0.000 0.976 379 V CB 0.906 32.749 31.823 0.033 0.000 0.993 379 V HN 0.748 nan 8.190 nan 0.000 0.475 380 V N 2.719 122.547 119.914 -0.144 0.000 3.471 380 V HA 0.437 4.553 4.120 -0.007 0.000 0.258 380 V C 0.713 176.736 176.094 -0.118 0.000 1.192 380 V CA 0.474 62.681 62.300 -0.154 0.000 1.116 380 V CB -0.229 31.438 31.823 -0.261 0.000 0.792 380 V HN 0.803 nan 8.190 nan 0.000 0.459 381 R N -0.880 119.547 120.500 -0.122 0.000 2.687 381 R HA 0.652 4.988 4.340 -0.007 0.000 0.265 381 R C -2.387 173.808 176.300 -0.175 0.000 1.048 381 R CA -0.420 55.605 56.100 -0.125 0.000 0.884 381 R CB 2.589 32.818 30.300 -0.117 0.000 1.258 381 R HN 0.060 nan 8.270 nan 0.000 0.469 382 V N 3.056 122.830 119.914 -0.233 0.000 2.525 382 V HA 0.350 4.466 4.120 -0.007 0.000 0.299 382 V C -1.029 174.830 176.094 -0.391 0.000 1.034 382 V CA -0.869 61.193 62.300 -0.396 0.000 0.863 382 V CB 1.911 33.329 31.823 -0.676 0.000 0.999 382 V HN 0.678 nan 8.190 nan 0.000 0.423 383 D N 3.291 123.457 120.400 -0.390 0.000 2.177 383 D HA 0.605 5.241 4.640 -0.007 0.000 0.247 383 D C -0.585 175.630 176.300 -0.141 0.000 1.063 383 D CA -0.074 53.764 54.000 -0.269 0.000 0.867 383 D CB 2.504 43.009 40.800 -0.492 0.000 1.168 383 D HN 0.262 nan 8.370 nan 0.000 0.445 384 V N 1.238 121.174 119.914 0.036 0.000 2.638 384 V HA 0.416 4.531 4.120 -0.007 0.000 0.306 384 V C -0.009 176.097 176.094 0.020 0.000 1.052 384 V CA -0.670 61.633 62.300 0.004 0.000 0.885 384 V CB 1.969 33.714 31.823 -0.130 0.000 0.999 384 V HN 0.501 nan 8.190 nan 0.000 0.424 385 S N 3.549 119.119 115.700 -0.216 0.000 2.578 385 S HA 0.720 5.185 4.470 -0.007 0.000 0.301 385 S C 0.261 174.676 174.600 -0.308 0.000 1.091 385 S CA -0.638 57.245 58.200 -0.529 0.000 1.032 385 S CB 1.527 63.952 63.200 -1.292 0.000 1.064 385 S HN 0.629 nan 8.310 nan 0.000 0.508 386 L N 1.946 123.012 121.223 -0.262 0.000 2.731 386 L HA 0.330 4.665 4.340 -0.007 0.000 0.240 386 L C 0.061 176.833 176.870 -0.165 0.000 1.120 386 L CA 0.036 54.779 54.840 -0.163 0.000 0.913 386 L CB 0.081 42.076 42.059 -0.107 0.000 1.213 386 L HN 0.645 nan 8.230 nan 0.000 0.515 387 D N -0.688 119.574 120.400 -0.230 0.000 2.670 387 D HA 0.237 4.872 4.640 -0.007 0.000 0.255 387 D C 1.176 177.364 176.300 -0.187 0.000 1.286 387 D CA -0.031 53.861 54.000 -0.180 0.000 0.830 387 D CB 0.435 41.136 40.800 -0.165 0.000 1.065 387 D HN 0.104 nan 8.370 nan 0.000 0.486 388 G N -0.246 108.437 108.800 -0.194 0.000 2.160 388 G HA2 -0.023 3.932 3.960 -0.007 0.000 0.251 388 G HA3 -0.023 3.932 3.960 -0.007 0.000 0.251 388 G C 1.080 175.897 174.900 -0.137 0.000 1.008 388 G CA 0.181 45.210 45.100 -0.119 0.000 0.724 388 G HN 1.463 nan 8.290 nan 0.000 0.514 389 G N -1.647 106.876 108.800 -0.463 0.000 2.134 389 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.209 389 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.209 389 G C 0.804 175.459 174.900 -0.409 0.000 0.993 389 G CA 0.889 45.599 45.100 -0.650 0.000 0.669 389 G HN 0.942 nan 8.290 nan 0.000 0.519 390 R N 0.394 120.655 120.500 -0.398 0.000 2.080 390 R HA 0.281 4.617 4.340 -0.007 0.000 0.222 390 R C 1.680 177.833 176.300 -0.245 0.000 1.107 390 R CA 2.096 58.083 56.100 -0.189 0.000 0.980 390 R CB 0.032 30.251 30.300 -0.135 0.000 0.879 390 R HN 0.683 nan 8.270 nan 0.000 0.439 391 T N -3.338 110.933 114.554 -0.472 0.000 2.906 391 T HA 0.606 4.952 4.350 -0.007 0.000 0.295 391 T C -1.150 173.171 174.700 -0.633 0.000 1.075 391 T CA -0.904 60.994 62.100 -0.336 0.000 1.005 391 T CB 1.590 70.364 68.868 -0.157 0.000 1.136 391 T HN 0.153 nan 8.240 nan 0.000 0.498 392 W N 0.173 121.416 121.300 -0.094 0.000 3.033 392 W HA 0.721 5.377 4.660 -0.007 0.000 0.336 392 W C -0.362 176.096 176.519 -0.103 0.000 1.173 392 W CA -0.911 56.358 57.345 -0.127 0.000 1.185 392 W CB 2.127 31.491 29.460 -0.161 0.000 1.425 392 W HN 0.655 nan 8.180 nan 0.000 0.536 393 K N 0.646 121.130 120.400 0.140 0.000 2.395 393 K HA 0.722 5.038 4.320 -0.007 0.000 0.247 393 K C -1.327 175.286 176.600 0.021 0.000 0.973 393 K CA -1.151 55.168 56.287 0.053 0.000 0.828 393 K CB 2.505 35.013 32.500 0.014 0.000 1.272 393 K HN 0.156 nan 8.250 nan 0.000 0.439 394 V N 1.965 121.873 119.914 -0.009 0.000 2.407 394 V HA 0.356 4.471 4.120 -0.007 0.000 0.278 394 V C 0.112 176.180 176.094 -0.042 0.000 1.037 394 V CA -0.741 61.530 62.300 -0.048 0.000 0.900 394 V CB 1.020 32.819 31.823 -0.040 0.000 0.983 394 V HN 0.904 nan 8.190 nan 0.000 0.459 395 A N 5.263 128.030 122.820 -0.088 0.000 2.332 395 A HA 0.572 4.887 4.320 -0.007 0.000 0.258 395 A C 0.374 177.979 177.584 0.036 0.000 1.087 395 A CA -0.445 51.584 52.037 -0.014 0.000 0.802 395 A CB 0.285 19.226 19.000 -0.098 0.000 1.042 395 A HN 0.866 nan 8.150 nan 0.000 0.489 396 R N 1.352 121.912 120.500 0.100 0.000 2.265 396 R HA 0.450 4.786 4.340 -0.007 0.000 0.314 396 R C -1.154 175.222 176.300 0.127 0.000 1.053 396 R CA -0.277 55.872 56.100 0.082 0.000 0.931 396 R CB 0.127 30.468 30.300 0.068 0.000 1.024 396 R HN 0.674 nan 8.270 nan 0.000 0.457 397 L N 5.730 127.005 121.223 0.087 0.000 2.276 397 L HA 0.316 4.651 4.340 -0.007 0.000 0.286 397 L C 0.085 176.991 176.870 0.060 0.000 1.061 397 L CA -0.639 54.263 54.840 0.103 0.000 0.807 397 L CB 1.329 43.428 42.059 0.068 0.000 1.177 397 L HN 0.509 nan 8.230 nan 0.000 0.429 398 M N 1.995 121.629 119.600 0.057 0.000 2.471 398 M HA 0.629 5.104 4.480 -0.007 0.000 0.309 398 M C 0.650 176.928 176.300 -0.037 0.000 1.186 398 M CA -0.314 54.987 55.300 0.002 0.000 1.008 398 M CB 1.124 33.717 32.600 -0.013 0.000 1.551 398 M HN 0.755 nan 8.290 nan 0.000 0.477 399 G N 1.734 110.476 108.800 -0.095 0.000 2.757 399 G HA2 -0.098 3.857 3.960 -0.007 0.000 0.638 399 G HA3 -0.098 3.857 3.960 -0.007 0.000 0.638 399 G C -1.407 173.412 174.900 -0.135 0.000 1.344 399 G CA -0.889 44.094 45.100 -0.194 0.000 0.855 399 G HN 0.628 nan 8.290 nan 0.000 0.537 400 D N 0.513 120.808 120.400 -0.174 0.000 2.253 400 D HA 0.599 5.234 4.640 -0.007 0.000 0.249 400 D C 0.663 176.927 176.300 -0.060 0.000 1.049 400 D CA -0.330 53.610 54.000 -0.100 0.000 0.929 400 D CB 1.183 41.924 40.800 -0.098 0.000 1.176 400 D HN 0.425 nan 8.370 nan 0.000 0.437 401 K N 0.238 120.615 120.400 -0.039 0.000 2.258 401 K HA 0.569 4.884 4.320 -0.007 0.000 0.264 401 K C -0.222 176.363 176.600 -0.026 0.000 1.007 401 K CA -0.295 55.974 56.287 -0.030 0.000 0.941 401 K CB 0.774 33.255 32.500 -0.032 0.000 0.966 401 K HN 0.465 nan 8.250 nan 0.000 0.480 402 A N 3.245 126.044 122.820 -0.035 0.000 2.322 402 A HA 0.696 5.011 4.320 -0.007 0.000 0.327 402 A C -2.348 175.189 177.584 -0.078 0.000 1.134 402 A CA -1.636 50.372 52.037 -0.048 0.000 0.831 402 A CB 0.194 19.151 19.000 -0.072 0.000 1.288 402 A HN 0.572 nan 8.150 nan 0.000 0.472 403 P HA 0.267 nan 4.420 nan 0.000 0.270 403 P C -2.580 174.642 177.300 -0.130 0.000 1.223 403 P CA -0.789 62.263 63.100 -0.080 0.000 0.785 403 P CB -0.314 31.354 31.700 -0.054 0.000 0.923 404 P HA 0.026 nan 4.420 nan 0.000 0.264 404 P C 0.849 178.055 177.300 -0.156 0.000 1.193 404 P CA 0.872 63.900 63.100 -0.121 0.000 0.763 404 P CB 0.159 31.812 31.700 -0.078 0.000 0.810 405 G N 3.544 112.217 108.800 -0.211 0.000 2.179 405 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.260 405 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.260 405 G C 0.559 175.150 174.900 -0.514 0.000 0.977 405 G CA -0.101 44.846 45.100 -0.256 0.000 0.641 405 G HN 0.602 nan 8.290 nan 0.000 0.533 406 R N -0.232 119.882 120.500 -0.642 0.000 2.668 406 R HA 0.542 4.877 4.340 -0.007 0.000 0.435 406 R C 0.786 176.373 176.300 -1.188 0.000 1.059 406 R CA 0.282 55.633 56.100 -1.248 0.000 1.073 406 R CB 0.919 30.869 30.300 -0.583 0.000 1.401 406 R HN 0.482 nan 8.270 nan 0.000 0.590 407 A N 0.589 122.948 122.820 -0.768 0.000 2.990 407 A HA 0.097 4.413 4.320 -0.007 0.000 0.282 407 A C 0.151 177.637 177.584 -0.163 0.000 1.688 407 A CA -0.534 51.292 52.037 -0.352 0.000 1.391 407 A CB -0.649 18.223 19.000 -0.213 0.000 1.112 407 A HN 0.633 nan 8.150 nan 0.000 0.588 408 W N 2.001 123.397 121.300 0.159 0.000 2.658 408 W HA 0.302 4.958 4.660 -0.006 0.000 0.263 408 W C 1.227 178.000 176.519 0.423 0.000 1.274 408 W CA 0.273 57.772 57.345 0.258 0.000 1.343 408 W CB 0.298 29.871 29.460 0.189 0.000 1.106 408 W HN 0.632 nan 8.180 nan 0.000 0.615 409 A N 0.995 124.143 122.820 0.546 0.000 2.303 409 A HA 0.448 4.764 4.320 -0.007 0.000 0.317 409 A C -0.460 177.544 177.584 0.701 0.000 1.149 409 A CA -0.847 51.480 52.037 0.483 0.000 0.822 409 A CB 0.005 19.288 19.000 0.472 0.000 1.131 409 A HN 0.205 nan 8.150 nan 0.000 0.493 410 W N 0.856 122.428 121.300 0.453 0.000 2.089 410 W HA 0.478 5.133 4.660 -0.008 0.000 0.355 410 W C 0.013 176.787 176.519 0.425 0.000 1.305 410 W CA -1.107 56.516 57.345 0.462 0.000 1.281 410 W CB -0.517 29.077 29.460 0.223 0.000 1.183 410 W HN 0.875 nan 8.180 nan 0.000 0.604 411 A N 3.644 126.793 122.820 0.549 0.000 2.258 411 A HA 0.652 4.968 4.320 -0.007 0.000 0.316 411 A C -0.672 177.021 177.584 0.182 0.000 1.279 411 A CA -0.915 51.320 52.037 0.330 0.000 0.876 411 A CB 0.049 19.210 19.000 0.269 0.000 1.170 411 A HN 0.691 nan 8.150 nan 0.000 0.520 412 L N 3.762 124.995 121.223 0.018 0.000 2.350 412 L HA 0.542 4.877 4.340 -0.007 0.000 0.275 412 L C -0.036 176.831 176.870 -0.005 0.000 1.099 412 L CA -0.496 54.239 54.840 -0.175 0.000 0.808 412 L CB 0.796 42.694 42.059 -0.268 0.000 1.149 412 L HN 0.870 nan 8.230 nan 0.000 0.442 413 W N 2.789 124.049 121.300 -0.067 0.000 2.962 413 W HA 0.735 5.392 4.660 -0.006 0.000 0.341 413 W C -1.169 175.324 176.519 -0.043 0.000 1.155 413 W CA -0.795 56.524 57.345 -0.043 0.000 1.165 413 W CB 1.559 31.000 29.460 -0.032 0.000 1.435 413 W HN 0.660 nan 8.180 nan 0.000 0.546 414 E N 1.223 121.627 120.200 0.340 0.000 2.412 414 E HA 0.726 5.071 4.350 -0.007 0.000 0.279 414 E C -2.493 174.274 176.600 0.278 0.000 0.984 414 E CA -1.089 55.445 56.400 0.224 0.000 0.788 414 E CB 2.774 32.482 29.700 0.014 0.000 1.277 414 E HN 0.394 nan 8.360 nan 0.000 0.455 415 L N 0.725 122.085 121.223 0.229 0.000 2.543 415 L HA 0.441 4.776 4.340 -0.007 0.000 0.265 415 L C -1.585 175.343 176.870 0.097 0.000 0.945 415 L CA 0.144 55.077 54.840 0.154 0.000 0.869 415 L CB 2.529 44.687 42.059 0.165 0.000 1.294 415 L HN 0.724 nan 8.230 nan 0.000 0.405 416 T N 4.067 118.656 114.554 0.058 0.000 2.767 416 T HA 0.705 5.051 4.350 -0.007 0.000 0.284 416 T C -0.970 173.746 174.700 0.026 0.000 0.973 416 T CA -0.338 61.783 62.100 0.035 0.000 0.996 416 T CB 1.532 70.414 68.868 0.023 0.000 0.927 416 T HN 0.486 nan 8.240 nan 0.000 0.456 417 V N 5.365 125.291 119.914 0.020 0.000 2.925 417 V HA 0.679 4.794 4.120 -0.007 0.000 0.311 417 V C -2.575 173.520 176.094 0.003 0.000 1.104 417 V CA -2.677 59.628 62.300 0.010 0.000 0.954 417 V CB 2.713 34.541 31.823 0.008 0.000 1.022 417 V HN 0.641 nan 8.190 nan 0.000 0.427 418 P HA 0.373 nan 4.420 nan 0.000 0.279 418 P C -1.073 176.222 177.300 -0.009 0.000 1.239 418 P CA -0.017 63.080 63.100 -0.005 0.000 0.789 418 P CB 1.390 33.086 31.700 -0.006 0.000 0.933 419 V N -0.230 119.679 119.914 -0.008 0.000 2.735 419 V HA 0.569 4.684 4.120 -0.007 0.000 0.310 419 V C -0.322 175.766 176.094 -0.010 0.000 1.061 419 V CA -0.981 61.312 62.300 -0.011 0.000 0.913 419 V CB 2.134 33.951 31.823 -0.010 0.000 1.005 419 V HN 0.379 nan 8.190 nan 0.000 0.428 420 E N 2.630 122.823 120.200 -0.012 0.000 2.216 420 E HA 0.652 4.998 4.350 -0.007 0.000 0.279 420 E C 0.186 176.780 176.600 -0.010 0.000 0.997 420 E CA -0.686 55.708 56.400 -0.011 0.000 0.817 420 E CB 2.005 31.697 29.700 -0.013 0.000 1.096 420 E HN 1.138 nan 8.360 nan 0.000 0.393 421 A N 1.991 124.807 122.820 -0.008 0.000 2.587 421 A HA 0.297 4.612 4.320 -0.007 0.000 0.235 421 A C 1.324 178.904 177.584 -0.007 0.000 1.044 421 A CA 0.921 52.955 52.037 -0.006 0.000 0.754 421 A CB -0.524 18.473 19.000 -0.005 0.000 0.968 421 A HN 0.914 nan 8.150 nan 0.000 0.509 422 G N 1.717 110.514 108.800 -0.006 0.000 2.168 422 G HA2 -0.203 3.752 3.960 -0.007 0.000 0.263 422 G HA3 -0.203 3.752 3.960 -0.007 0.000 0.263 422 G C 0.528 175.423 174.900 -0.008 0.000 0.977 422 G CA 1.404 46.500 45.100 -0.006 0.000 0.659 422 G HN 2.125 nan 8.290 nan 0.000 0.533 423 T N -1.853 112.695 114.554 -0.010 0.000 2.902 423 T HA 0.695 5.041 4.350 -0.007 0.000 0.280 423 T C -0.361 174.330 174.700 -0.014 0.000 0.992 423 T CA -0.689 61.403 62.100 -0.014 0.000 1.015 423 T CB 2.510 71.367 68.868 -0.017 0.000 1.044 423 T HN 0.107 nan 8.240 nan 0.000 0.520 424 E N 1.035 121.224 120.200 -0.017 0.000 2.179 424 E HA 0.554 4.899 4.350 -0.007 0.000 0.275 424 E C -0.669 175.915 176.600 -0.026 0.000 0.945 424 E CA -0.586 55.803 56.400 -0.018 0.000 0.792 424 E CB 2.013 31.703 29.700 -0.015 0.000 1.125 424 E HN 0.590 nan 8.360 nan 0.000 0.397 425 L N 1.038 122.245 121.223 -0.028 0.000 2.354 425 L HA 0.465 4.801 4.340 -0.007 0.000 0.269 425 L C 0.102 176.947 176.870 -0.042 0.000 1.005 425 L CA -0.739 54.076 54.840 -0.040 0.000 0.819 425 L CB 2.026 44.062 42.059 -0.038 0.000 1.311 425 L HN 0.418 nan 8.230 nan 0.000 0.423 426 E N 2.919 123.084 120.200 -0.059 0.000 2.331 426 E HA 0.411 4.756 4.350 -0.007 0.000 0.243 426 E C -1.152 175.397 176.600 -0.085 0.000 0.925 426 E CA -0.467 55.899 56.400 -0.057 0.000 0.760 426 E CB 1.097 30.770 29.700 -0.045 0.000 1.254 426 E HN 0.482 nan 8.360 nan 0.000 0.419 427 I N 4.240 124.767 120.570 -0.071 0.000 2.441 427 I HA 0.221 4.386 4.170 -0.007 0.000 0.287 427 I C -0.368 175.708 176.117 -0.068 0.000 1.049 427 I CA -0.562 60.696 61.300 -0.070 0.000 1.381 427 I CB 1.157 39.141 38.000 -0.027 0.000 1.409 427 I HN 0.240 nan 8.210 nan 0.000 0.523 428 V N 5.530 125.395 119.914 -0.082 0.000 2.789 428 V HA 0.458 4.574 4.120 -0.007 0.000 0.311 428 V C -0.310 175.804 176.094 0.034 0.000 1.073 428 V CA -0.708 61.585 62.300 -0.011 0.000 0.921 428 V CB 1.910 33.706 31.823 -0.045 0.000 1.009 428 V HN 0.991 nan 8.190 nan 0.000 0.426 429 C N 3.010 122.350 119.300 0.067 0.000 2.707 429 C HA 1.023 5.479 4.460 -0.007 0.000 0.313 429 C C -0.807 174.104 174.990 -0.132 0.000 1.209 429 C CA -0.892 58.085 59.018 -0.069 0.000 1.635 429 C CB 1.402 29.064 27.740 -0.130 0.000 2.206 429 C HN 1.110 nan 8.230 nan 0.000 0.485 430 K N 2.011 122.220 120.400 -0.318 0.000 2.542 430 K HA 0.822 5.137 4.320 -0.007 0.000 0.259 430 K C -1.168 175.253 176.600 -0.299 0.000 0.932 430 K CA -0.341 55.760 56.287 -0.310 0.000 0.820 430 K CB 1.862 33.986 32.500 -0.626 0.000 1.345 430 K HN 1.233 nan 8.250 nan 0.000 0.432 431 A N 1.829 124.558 122.820 -0.153 0.000 2.354 431 A HA 0.771 5.087 4.320 -0.007 0.000 0.321 431 A C -1.007 176.516 177.584 -0.101 0.000 1.125 431 A CA -0.832 51.123 52.037 -0.136 0.000 0.799 431 A CB 1.695 20.667 19.000 -0.047 0.000 1.293 431 A HN 0.412 nan 8.150 nan 0.000 0.452 432 V N 2.223 122.066 119.914 -0.118 0.000 2.588 432 V HA 0.448 4.564 4.120 -0.007 0.000 0.304 432 V C -0.753 175.244 176.094 -0.162 0.000 1.042 432 V CA -0.663 61.568 62.300 -0.114 0.000 0.877 432 V CB 1.707 33.465 31.823 -0.108 0.000 0.996 432 V HN 1.112 nan 8.190 nan 0.000 0.425 433 D N 2.419 122.714 120.400 -0.175 0.000 2.549 433 D HA 0.269 4.904 4.640 -0.007 0.000 0.270 433 D C 1.266 177.370 176.300 -0.326 0.000 1.181 433 D CA 0.042 53.917 54.000 -0.208 0.000 1.070 433 D CB 1.048 41.750 40.800 -0.164 0.000 1.154 433 D HN 0.416 nan 8.370 nan 0.000 0.602 434 S N -1.247 114.289 115.700 -0.273 0.000 2.474 434 S HA -0.130 4.335 4.470 -0.007 0.000 0.235 434 S C 1.493 175.953 174.600 -0.234 0.000 0.997 434 S CA 0.829 58.853 58.200 -0.294 0.000 0.949 434 S CB -0.815 62.266 63.200 -0.198 0.000 0.766 434 S HN 0.573 nan 8.310 nan 0.000 0.517 435 S N -0.623 114.989 115.700 -0.146 0.000 2.614 435 S HA 0.245 4.711 4.470 -0.007 0.000 0.230 435 S C 0.071 174.722 174.600 0.085 0.000 0.952 435 S CA -0.701 57.488 58.200 -0.017 0.000 0.949 435 S CB -1.024 62.165 63.200 -0.018 0.000 0.786 435 S HN 0.426 nan 8.310 nan 0.000 0.478 436 Y N 0.704 120.976 120.300 -0.046 0.000 4.079 436 Y HA -0.225 4.323 4.550 -0.003 0.000 0.223 436 Y C 0.359 176.236 175.900 -0.038 0.000 1.155 436 Y CA 0.284 58.356 58.100 -0.045 0.000 1.805 436 Y CB -2.671 35.763 38.460 -0.042 0.000 1.571 436 Y HN 0.431 nan 8.280 nan 0.000 0.654 437 N N 0.537 119.264 118.700 0.044 0.000 2.479 437 N HA 0.477 5.213 4.740 -0.007 0.000 0.257 437 N C 0.183 175.708 175.510 0.024 0.000 1.232 437 N CA 0.673 53.741 53.050 0.030 0.000 0.920 437 N CB 1.423 39.910 38.487 0.000 0.000 1.105 437 N HN 0.194 nan 8.380 nan 0.000 0.444 438 V N -0.948 118.990 119.914 0.041 0.000 3.102 438 V HA 0.490 4.606 4.120 -0.007 0.000 0.312 438 V C -0.407 175.739 176.094 0.087 0.000 1.135 438 V CA -1.061 61.270 62.300 0.050 0.000 1.022 438 V CB 1.908 33.764 31.823 0.055 0.000 1.056 438 V HN 0.474 nan 8.190 nan 0.000 0.436 439 Q N 2.348 122.235 119.800 0.146 0.000 2.235 439 Q HA 0.509 4.844 4.340 -0.007 0.000 0.250 439 Q C -2.464 173.678 176.000 0.237 0.000 0.909 439 Q CA -1.717 54.216 55.803 0.216 0.000 0.910 439 Q CB 1.763 30.697 28.738 0.326 0.000 1.223 439 Q HN 0.676 nan 8.270 nan 0.000 0.432 440 P HA 0.092 nan 4.420 nan 0.000 0.279 440 P C -0.652 176.250 177.300 -0.663 0.000 1.252 440 P CA -0.252 62.758 63.100 -0.149 0.000 0.811 440 P CB 0.891 32.530 31.700 -0.102 0.000 1.035 441 D N -0.611 119.246 120.400 -0.905 0.000 2.117 441 D HA -0.068 4.568 4.640 -0.007 0.000 0.198 441 D C 0.899 176.651 176.300 -0.913 0.000 0.982 441 D CA 1.584 54.576 54.000 -1.680 0.000 0.828 441 D CB -0.145 40.045 40.800 -1.016 0.000 0.967 441 D HN 0.479 nan 8.370 nan 0.000 0.464 442 S N -1.515 113.920 115.700 -0.442 0.000 2.627 442 S HA 0.468 4.933 4.470 -0.007 0.000 0.283 442 S C 0.579 175.129 174.600 -0.083 0.000 1.127 442 S CA -0.887 57.192 58.200 -0.202 0.000 0.863 442 S CB 2.018 65.133 63.200 -0.143 0.000 1.121 442 S HN -0.149 nan 8.310 nan 0.000 0.479 443 V N 1.336 121.250 119.914 0.000 0.000 2.599 443 V HA 0.097 4.212 4.120 -0.007 0.000 0.245 443 V C 2.951 179.120 176.094 0.125 0.000 1.046 443 V CA 1.669 64.016 62.300 0.079 0.000 1.065 443 V CB -1.445 30.455 31.823 0.128 0.000 0.703 443 V HN 1.022 nan 8.190 nan 0.000 0.464 444 A N 1.180 124.053 122.820 0.088 0.000 1.917 444 A HA -0.167 4.148 4.320 -0.007 0.000 0.219 444 A C 0.461 178.119 177.584 0.122 0.000 1.182 444 A CA 2.375 54.468 52.037 0.095 0.000 0.633 444 A CB -1.928 17.077 19.000 0.008 0.000 0.819 444 A HN 0.566 nan 8.150 nan 0.000 0.448 445 P HA -0.015 nan 4.420 nan 0.000 0.229 445 P C 1.043 178.395 177.300 0.087 0.000 1.160 445 P CA 0.860 63.997 63.100 0.062 0.000 0.777 445 P CB -0.142 31.566 31.700 0.014 0.000 0.814 446 I N -7.406 113.226 120.570 0.103 0.000 4.018 446 I HA 0.334 4.499 4.170 -0.007 0.000 0.337 446 I C 0.515 176.710 176.117 0.130 0.000 1.327 446 I CA -0.808 60.546 61.300 0.090 0.000 1.100 446 I CB -0.443 37.590 38.000 0.055 0.000 1.025 446 I HN -0.233 nan 8.210 nan 0.000 0.396 447 W N 4.724 126.035 121.300 0.018 0.000 2.231 447 W HA 0.194 4.850 4.660 -0.008 0.000 0.341 447 W C 0.073 176.609 176.519 0.028 0.000 1.298 447 W CA 0.639 58.002 57.345 0.029 0.000 1.266 447 W CB 0.408 29.881 29.460 0.022 0.000 1.172 447 W HN 0.479 nan 8.180 nan 0.000 0.568 448 N N 3.569 121.733 118.700 -0.893 0.000 2.494 448 N HA 0.253 4.988 4.740 -0.007 0.000 0.270 448 N C 0.378 174.939 175.510 -1.581 0.000 1.285 448 N CA -0.644 51.885 53.050 -0.869 0.000 0.812 448 N CB 0.966 39.270 38.487 -0.305 0.000 1.557 448 N HN 0.496 nan 8.380 nan 0.000 0.487 449 L N -2.986 117.598 121.223 -1.065 0.000 2.265 449 L HA 0.167 4.503 4.340 -0.007 0.000 0.215 449 L C 1.072 177.734 176.870 -0.346 0.000 1.117 449 L CA 0.943 55.298 54.840 -0.808 0.000 0.782 449 L CB -0.231 41.222 42.059 -1.011 0.000 0.914 449 L HN 0.488 nan 8.230 nan 0.000 0.441 450 R N 0.981 121.330 120.500 -0.252 0.000 2.362 450 R HA 0.189 4.524 4.340 -0.007 0.000 0.227 450 R C 1.178 177.482 176.300 0.007 0.000 0.905 450 R CA 0.623 56.743 56.100 0.034 0.000 1.067 450 R CB 0.246 30.632 30.300 0.142 0.000 1.078 450 R HN 0.592 nan 8.270 nan 0.000 0.516 451 G N 2.057 110.746 108.800 -0.185 0.000 2.321 451 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.287 451 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.287 451 G C 0.487 175.395 174.900 0.013 0.000 1.018 451 G CA 0.826 45.853 45.100 -0.121 0.000 0.855 451 G HN 0.278 nan 8.290 nan 0.000 0.507 452 V N -3.108 116.821 119.914 0.025 0.000 3.262 452 V HA 0.765 4.881 4.120 -0.007 0.000 0.313 452 V C 1.598 177.722 176.094 0.051 0.000 1.070 452 V CA -0.492 61.866 62.300 0.097 0.000 1.049 452 V CB 1.310 33.235 31.823 0.170 0.000 1.157 452 V HN 1.058 nan 8.190 nan 0.000 0.454 453 L N 0.118 121.384 121.223 0.072 0.000 3.713 453 L HA -0.145 4.191 4.340 -0.007 0.000 0.499 453 L C 0.524 177.428 176.870 0.058 0.000 1.281 453 L CA 0.988 55.864 54.840 0.060 0.000 0.796 453 L CB -1.446 40.636 42.059 0.037 0.000 1.535 453 L HN 0.969 nan 8.230 nan 0.000 0.851 454 S N 0.116 115.859 115.700 0.071 0.000 2.466 454 S HA 0.504 4.969 4.470 -0.007 0.000 0.313 454 S C 0.929 175.590 174.600 0.100 0.000 1.078 454 S CA 0.171 58.420 58.200 0.082 0.000 1.115 454 S CB 0.378 63.630 63.200 0.088 0.000 1.006 454 S HN 0.479 nan 8.310 nan 0.000 0.487 455 T N 1.190 115.807 114.554 0.105 0.000 3.275 455 T HA 0.536 4.882 4.350 -0.007 0.000 0.298 455 T C 0.553 175.338 174.700 0.142 0.000 0.988 455 T CA 0.032 62.211 62.100 0.131 0.000 0.936 455 T CB 0.197 69.144 68.868 0.131 0.000 1.159 455 T HN 0.575 nan 8.240 nan 0.000 0.519 456 A N 1.209 124.096 122.820 0.112 0.000 2.386 456 A HA 0.488 4.803 4.320 -0.007 0.000 0.246 456 A C 0.224 177.947 177.584 0.232 0.000 1.089 456 A CA -0.610 51.470 52.037 0.072 0.000 0.790 456 A CB -0.109 18.890 19.000 -0.003 0.000 1.042 456 A HN 0.526 nan 8.150 nan 0.000 0.497 457 W N 0.719 122.093 121.300 0.123 0.000 2.257 457 W HA 0.108 4.763 4.660 -0.008 0.000 0.337 457 W C 0.899 177.536 176.519 0.196 0.000 1.321 457 W CA 0.109 57.545 57.345 0.152 0.000 1.267 457 W CB -0.668 28.895 29.460 0.172 0.000 1.187 457 W HN 0.674 nan 8.180 nan 0.000 0.565 458 H N 4.157 123.412 119.070 0.309 0.000 2.690 458 H HA 0.310 4.862 4.556 -0.008 0.000 0.314 458 H C -0.278 175.171 175.328 0.201 0.000 1.069 458 H CA -0.198 55.973 56.048 0.205 0.000 1.436 458 H CB 0.545 30.390 29.762 0.140 0.000 1.462 458 H HN 0.308 nan 8.280 nan 0.000 0.511 459 R N 4.173 124.637 120.500 -0.061 0.000 2.480 459 R HA 0.411 4.746 4.340 -0.007 0.000 0.306 459 R C -1.350 174.809 176.300 -0.235 0.000 0.958 459 R CA -0.944 55.105 56.100 -0.086 0.000 0.861 459 R CB 2.409 32.745 30.300 0.060 0.000 1.171 459 R HN 0.258 nan 8.270 nan 0.000 0.445 460 V N 3.731 123.521 119.914 -0.206 0.000 2.483 460 V HA 0.406 4.522 4.120 -0.007 0.000 0.297 460 V C -0.217 175.837 176.094 -0.066 0.000 1.027 460 V CA -0.862 61.346 62.300 -0.153 0.000 0.855 460 V CB 1.847 33.568 31.823 -0.170 0.000 0.995 460 V HN 0.652 nan 8.190 nan 0.000 0.424 461 R N 3.117 123.597 120.500 -0.034 0.000 2.265 461 R HA 0.765 5.101 4.340 -0.007 0.000 0.319 461 R C -0.540 175.753 176.300 -0.012 0.000 1.006 461 R CA -0.355 55.734 56.100 -0.020 0.000 0.880 461 R CB 1.836 32.132 30.300 -0.007 0.000 1.077 461 R HN 0.690 nan 8.270 nan 0.000 0.454 462 V N -0.778 119.127 119.914 -0.014 0.000 3.160 462 V HA 0.780 4.895 4.120 -0.007 0.000 0.310 462 V C -0.479 175.609 176.094 -0.009 0.000 1.181 462 V CA -0.910 61.385 62.300 -0.008 0.000 1.047 462 V CB 2.198 34.017 31.823 -0.007 0.000 1.068 462 V HN 0.801 nan 8.190 nan 0.000 0.441 463 S N 0.551 116.248 115.700 -0.006 0.000 2.607 463 S HA 0.883 5.348 4.470 -0.007 0.000 0.303 463 S C -0.743 173.854 174.600 -0.006 0.000 1.086 463 S CA -0.742 57.455 58.200 -0.006 0.000 0.995 463 S CB 1.699 64.897 63.200 -0.003 0.000 1.084 463 S HN 1.337 nan 8.310 nan 0.000 0.507 464 V N 2.524 122.434 119.914 -0.007 0.000 2.398 464 V HA 0.366 4.482 4.120 -0.007 0.000 0.286 464 V C 0.203 176.295 176.094 -0.005 0.000 1.026 464 V CA -0.766 61.531 62.300 -0.006 0.000 0.868 464 V CB 1.035 32.853 31.823 -0.008 0.000 0.982 464 V HN 0.963 nan 8.190 nan 0.000 0.443 465 Q N 2.933 122.731 119.800 -0.003 0.000 2.428 465 Q HA 0.125 4.460 4.340 -0.007 0.000 0.276 465 Q C -0.496 175.502 176.000 -0.003 0.000 1.059 465 Q CA 0.334 56.136 55.803 -0.002 0.000 0.923 465 Q CB 0.552 29.290 28.738 -0.001 0.000 1.283 465 Q HN 0.721 nan 8.270 nan 0.000 0.447 466 D N 0.000 120.398 120.400 -0.003 0.000 6.856 466 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 466 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 466 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 466 D HN 0.000 nan 8.370 nan 0.000 0.683