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 1szk_1_B DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGS GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.488 175.510 -0.037 0.000 1.280 2 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 3 S N -0.534 115.125 115.700 -0.068 0.000 2.571 3 S HA 0.452 4.923 4.470 0.001 0.000 0.284 3 S C 0.138 174.699 174.600 -0.066 0.000 1.128 3 S CA -0.559 57.617 58.200 -0.041 0.000 0.970 3 S CB 0.928 64.105 63.200 -0.038 0.000 1.039 3 S HN 0.165 nan 8.310 nan 0.000 0.485 4 N N 3.837 122.545 118.700 0.013 0.000 2.036 4 N HA -0.106 4.634 4.740 0.001 0.000 0.195 4 N C 1.342 176.878 175.510 0.043 0.000 1.037 4 N CA 1.596 54.692 53.050 0.077 0.000 0.855 4 N CB -0.229 38.351 38.487 0.154 0.000 1.033 4 N HN 0.667 nan 8.380 nan 0.000 0.423 5 K N 0.982 121.401 120.400 0.031 0.000 2.057 5 K HA -0.114 4.207 4.320 0.001 0.000 0.207 5 K C 1.951 178.538 176.600 -0.022 0.000 1.049 5 K CA 0.839 57.140 56.287 0.024 0.000 0.931 5 K CB -0.091 32.421 32.500 0.020 0.000 0.714 5 K HN 0.323 nan 8.250 nan 0.000 0.440 6 E N 1.284 121.448 120.200 -0.061 0.000 2.085 6 E HA -0.210 4.140 4.350 0.001 0.000 0.194 6 E C 1.926 178.432 176.600 -0.156 0.000 0.994 6 E CA 1.059 57.406 56.400 -0.089 0.000 0.801 6 E CB 0.008 29.651 29.700 -0.094 0.000 0.743 6 E HN 0.258 nan 8.360 nan 0.000 0.453 7 L N 0.111 121.148 121.223 -0.309 0.000 2.109 7 L HA -0.152 4.188 4.340 0.001 0.000 0.207 7 L C 2.739 179.458 176.870 -0.251 0.000 1.086 7 L CA 0.538 55.009 54.840 -0.615 0.000 0.760 7 L CB -0.321 40.724 42.059 -1.689 0.000 0.910 7 L HN 0.245 nan 8.230 nan 0.000 0.437 8 M N -0.439 119.174 119.600 0.021 0.000 2.213 8 M HA -0.215 4.265 4.480 0.001 0.000 0.263 8 M C 2.289 178.642 176.300 0.089 0.000 1.062 8 M CA 1.592 57.013 55.300 0.202 0.000 1.105 8 M CB -0.872 31.832 32.600 0.174 0.000 1.385 8 M HN 0.248 nan 8.290 nan 0.000 0.417 9 Q N 0.656 120.469 119.800 0.022 0.000 2.079 9 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 9 Q C 1.969 177.974 176.000 0.009 0.000 0.974 9 Q CA 1.765 57.574 55.803 0.010 0.000 0.840 9 Q CB -0.146 28.586 28.738 -0.009 0.000 0.898 9 Q HN 0.427 nan 8.270 nan 0.000 0.430 10 R N -0.324 120.168 120.500 -0.014 0.000 2.096 10 R HA -0.065 4.276 4.340 0.001 0.000 0.235 10 R C 2.490 178.812 176.300 0.037 0.000 1.127 10 R CA 1.365 57.460 56.100 -0.008 0.000 0.968 10 R CB -0.370 29.900 30.300 -0.049 0.000 0.861 10 R HN 0.240 nan 8.270 nan 0.000 0.440 11 R N 1.023 121.575 120.500 0.087 0.000 2.083 11 R HA -0.148 4.192 4.340 0.001 0.000 0.237 11 R C 2.277 178.623 176.300 0.076 0.000 1.137 11 R CA 2.149 58.328 56.100 0.131 0.000 0.951 11 R CB -0.271 30.169 30.300 0.233 0.000 0.851 11 R HN 0.275 nan 8.270 nan 0.000 0.434 12 S N -0.047 115.690 115.700 0.061 0.000 2.419 12 S HA -0.129 4.342 4.470 0.001 0.000 0.233 12 S C 1.716 176.332 174.600 0.027 0.000 1.016 12 S CA 0.866 59.089 58.200 0.038 0.000 0.974 12 S CB -0.002 63.216 63.200 0.030 0.000 0.786 12 S HN 0.383 nan 8.310 nan 0.000 0.492 13 Q N 0.609 120.425 119.800 0.026 0.000 2.250 13 Q HA 0.370 4.710 4.340 0.001 0.000 0.200 13 Q C 2.306 178.319 176.000 0.022 0.000 0.941 13 Q CA 1.288 57.103 55.803 0.019 0.000 0.872 13 Q CB -0.476 28.270 28.738 0.013 0.000 0.965 13 Q HN 0.726 nan 8.270 nan 0.000 0.480 14 A N -0.110 122.727 122.820 0.029 0.000 2.115 14 A HA 0.246 4.567 4.320 0.001 0.000 0.211 14 A C 1.002 178.605 177.584 0.033 0.000 1.169 14 A CA 0.102 52.158 52.037 0.031 0.000 0.787 14 A CB 0.418 19.439 19.000 0.035 0.000 0.858 14 A HN 0.181 nan 8.150 nan 0.000 0.474 15 I N 1.568 122.161 120.570 0.038 0.000 2.474 15 I HA 0.313 4.484 4.170 0.001 0.000 0.294 15 I C -2.294 173.838 176.117 0.026 0.000 1.005 15 I CA -2.495 58.825 61.300 0.034 0.000 1.113 15 I CB 2.099 40.124 38.000 0.042 0.000 1.289 15 I HN 0.061 nan 8.210 nan 0.000 0.436 16 P HA 0.078 nan 4.420 nan 0.000 0.269 16 P C 0.021 177.329 177.300 0.013 0.000 1.209 16 P CA -0.333 62.777 63.100 0.016 0.000 0.776 16 P CB 0.655 32.365 31.700 0.017 0.000 0.876 17 R N 1.234 121.738 120.500 0.008 0.000 2.237 17 R HA -0.022 4.319 4.340 0.001 0.000 0.219 17 R C 2.077 178.377 176.300 0.001 0.000 1.080 17 R CA 1.298 57.399 56.100 0.002 0.000 0.995 17 R CB -1.476 28.822 30.300 -0.003 0.000 0.875 17 R HN 0.502 nan 8.270 nan 0.000 0.462 18 G N 1.480 110.285 108.800 0.007 0.000 2.442 18 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 18 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 18 G C 0.514 175.423 174.900 0.015 0.000 1.141 18 G CA 0.631 45.739 45.100 0.012 0.000 0.763 18 G HN 0.183 nan 8.290 nan 0.000 0.554 19 V N 2.193 122.114 119.914 0.011 0.000 2.381 19 V HA 0.448 4.568 4.120 0.001 0.000 0.257 19 V C 1.380 177.470 176.094 -0.007 0.000 1.057 19 V CA -0.447 61.857 62.300 0.006 0.000 1.013 19 V CB 0.038 31.863 31.823 0.004 0.000 1.069 19 V HN 0.303 nan 8.190 nan 0.000 0.484 20 G N 3.839 112.634 108.800 -0.009 0.000 2.683 20 G HA2 0.381 4.341 3.960 0.001 0.000 0.260 20 G HA3 0.381 4.341 3.960 0.001 0.000 0.260 20 G C -0.293 174.578 174.900 -0.048 0.000 1.238 20 G CA -0.107 44.976 45.100 -0.029 0.000 0.934 20 G HN 0.667 nan 8.290 nan 0.000 0.534 21 Q N -0.811 118.947 119.800 -0.069 0.000 2.567 21 Q HA 0.233 4.573 4.340 0.001 0.000 0.233 21 Q C 0.732 176.655 176.000 -0.128 0.000 0.833 21 Q CA -0.594 55.154 55.803 -0.091 0.000 0.844 21 Q CB 0.805 29.497 28.738 -0.077 0.000 1.423 21 Q HN 0.276 nan 8.270 nan 0.000 0.442 22 I N 1.486 121.955 120.570 -0.168 0.000 2.142 22 I HA -0.130 4.041 4.170 0.001 0.000 0.240 22 I C 0.476 176.311 176.117 -0.471 0.000 1.078 22 I CA 1.326 62.433 61.300 -0.321 0.000 1.343 22 I CB -0.576 37.208 38.000 -0.360 0.000 1.046 22 I HN 0.591 nan 8.210 nan 0.000 0.405 23 H N 2.292 121.300 119.070 -0.103 0.000 2.511 23 H HA 0.250 4.806 4.556 0.001 0.000 0.328 23 H C -1.837 173.425 175.328 -0.110 0.000 1.044 23 H CA -1.972 54.010 56.048 -0.110 0.000 1.212 23 H CB 1.411 31.081 29.762 -0.154 0.000 1.428 23 H HN 0.070 nan 8.280 nan 0.000 0.483 24 P HA 0.165 nan 4.420 nan 0.000 0.237 24 P C -0.186 177.171 177.300 0.096 0.000 1.723 24 P CA 0.266 63.393 63.100 0.045 0.000 0.882 24 P CB -0.310 31.424 31.700 0.055 0.000 1.810 25 I N -0.007 120.578 120.570 0.025 0.000 2.569 25 I HA 0.367 4.537 4.170 0.001 0.000 0.296 25 I C -0.170 175.936 176.117 -0.018 0.000 1.028 25 I CA -1.166 60.162 61.300 0.048 0.000 1.082 25 I CB 1.685 39.612 38.000 -0.122 0.000 1.264 25 I HN -0.199 nan 8.210 nan 0.000 0.429 26 F N 4.085 124.024 119.950 -0.018 0.000 2.361 26 F HA 0.546 5.074 4.527 0.001 0.000 0.364 26 F C 0.698 176.496 175.800 -0.004 0.000 1.117 26 F CA -0.563 57.431 58.000 -0.009 0.000 1.071 26 F CB 1.394 40.400 39.000 0.009 0.000 1.188 26 F HN 0.424 nan 8.300 nan 0.000 0.464 27 A N 2.611 125.468 122.820 0.062 0.000 2.425 27 A HA 0.230 4.551 4.320 0.001 0.000 0.249 27 A C 0.788 178.442 177.584 0.116 0.000 1.084 27 A CA -0.061 52.009 52.037 0.055 0.000 0.781 27 A CB 0.332 19.315 19.000 -0.028 0.000 1.019 27 A HN 0.818 nan 8.150 nan 0.000 0.490 28 D N 0.415 120.897 120.400 0.138 0.000 2.431 28 D HA 0.105 4.745 4.640 0.001 0.000 0.235 28 D C 0.700 177.064 176.300 0.107 0.000 0.980 28 D CA 0.924 54.998 54.000 0.123 0.000 0.912 28 D CB 0.245 41.118 40.800 0.122 0.000 1.056 28 D HN 0.739 nan 8.370 nan 0.000 0.494 29 R N -1.045 119.546 120.500 0.152 0.000 2.733 29 R HA 0.813 5.154 4.340 0.001 0.000 0.272 29 R C -1.707 174.737 176.300 0.240 0.000 1.029 29 R CA -1.053 55.137 56.100 0.150 0.000 0.888 29 R CB 1.260 31.617 30.300 0.096 0.000 1.251 29 R HN -0.028 nan 8.270 nan 0.000 0.464 30 A N 0.358 123.290 122.820 0.187 0.000 2.599 30 A HA 0.682 5.003 4.320 0.001 0.000 0.290 30 A C -1.699 176.016 177.584 0.219 0.000 1.101 30 A CA -0.640 51.465 52.037 0.113 0.000 0.674 30 A CB 2.308 20.983 19.000 -0.540 0.000 1.277 30 A HN 0.824 nan 8.150 nan 0.000 0.419 31 E N 1.020 121.350 120.200 0.218 0.000 2.349 31 E HA 0.367 4.717 4.350 0.001 0.000 0.290 31 E C 0.189 176.892 176.600 0.172 0.000 0.901 31 E CA 0.066 56.605 56.400 0.233 0.000 0.800 31 E CB 0.938 30.808 29.700 0.283 0.000 1.303 31 E HN 1.015 nan 8.360 nan 0.000 0.397 32 N N 2.072 120.882 118.700 0.184 0.000 1.629 32 N HA -0.340 4.400 4.740 0.001 0.000 0.153 32 N C 0.256 175.867 175.510 0.169 0.000 0.652 32 N CA 2.349 55.480 53.050 0.136 0.000 1.156 32 N CB -1.149 37.377 38.487 0.066 0.000 1.324 32 N HN 0.582 nan 8.380 nan 0.000 0.449 33 C N 1.909 121.263 119.300 0.090 0.000 2.780 33 C HA 0.345 4.805 4.460 0.001 0.000 0.287 33 C C 0.265 175.240 174.990 -0.024 0.000 1.288 33 C CA -0.344 58.722 59.018 0.079 0.000 1.713 33 C CB -1.520 26.262 27.740 0.070 0.000 1.955 33 C HN 0.240 nan 8.230 nan 0.000 0.613 34 R N 0.461 120.881 120.500 -0.133 0.000 2.589 34 R HA 0.730 5.070 4.340 0.001 0.000 0.293 34 R C -1.226 174.725 176.300 -0.582 0.000 0.963 34 R CA -0.230 55.604 56.100 -0.443 0.000 0.905 34 R CB 1.749 31.648 30.300 -0.668 0.000 1.144 34 R HN 0.013 nan 8.270 nan 0.000 0.459 35 V N 1.941 121.469 119.914 -0.643 0.000 2.709 35 V HA 0.465 4.586 4.120 0.001 0.000 0.308 35 V C -0.813 175.065 176.094 -0.361 0.000 1.062 35 V CA -0.961 61.092 62.300 -0.411 0.000 0.901 35 V CB 2.285 33.931 31.823 -0.296 0.000 1.003 35 V HN 0.670 nan 8.190 nan 0.000 0.425 36 W N 2.540 123.863 121.300 0.038 0.000 2.600 36 W HA 0.421 5.082 4.660 0.001 0.000 0.325 36 W C -0.288 176.293 176.519 0.103 0.000 1.034 36 W CA -0.708 56.695 57.345 0.097 0.000 1.226 36 W CB 2.287 31.768 29.460 0.036 0.000 1.379 36 W HN 0.853 nan 8.180 nan 0.000 0.466 37 D N -0.649 119.971 120.400 0.366 0.000 2.414 37 D HA 0.122 4.763 4.640 0.001 0.000 0.259 37 D C 1.233 177.664 176.300 0.219 0.000 1.269 37 D CA -0.420 53.736 54.000 0.260 0.000 1.028 37 D CB 0.232 41.202 40.800 0.283 0.000 1.093 37 D HN 0.107 nan 8.370 nan 0.000 0.545 38 V N -3.333 116.687 119.914 0.177 0.000 3.141 38 V HA -0.037 4.083 4.120 0.001 0.000 0.265 38 V C 1.257 177.405 176.094 0.091 0.000 1.126 38 V CA 1.242 63.612 62.300 0.116 0.000 1.141 38 V CB -1.100 30.769 31.823 0.077 0.000 0.743 38 V HN 0.523 nan 8.190 nan 0.000 0.492 39 E N 0.589 120.858 120.200 0.116 0.000 2.474 39 E HA 0.352 4.703 4.350 0.001 0.000 0.195 39 E C 1.706 178.363 176.600 0.094 0.000 1.039 39 E CA 0.478 56.930 56.400 0.087 0.000 0.881 39 E CB 0.431 30.182 29.700 0.086 0.000 0.970 39 E HN 0.796 nan 8.360 nan 0.000 0.486 40 G N 2.358 111.243 108.800 0.142 0.000 2.175 40 G HA2 -0.333 3.627 3.960 0.001 0.000 0.244 40 G HA3 -0.333 3.627 3.960 0.001 0.000 0.244 40 G C 0.350 175.388 174.900 0.229 0.000 0.982 40 G CA 0.141 45.341 45.100 0.167 0.000 0.641 40 G HN 0.245 nan 8.290 nan 0.000 0.527 41 R N 1.192 121.788 120.500 0.159 0.000 2.442 41 R HA 0.416 4.757 4.340 0.001 0.000 0.291 41 R C -0.068 176.177 176.300 -0.090 0.000 1.069 41 R CA -0.126 55.962 56.100 -0.021 0.000 1.022 41 R CB 0.349 30.551 30.300 -0.164 0.000 0.976 41 R HN 0.366 nan 8.270 nan 0.000 0.443 42 E N 4.098 124.134 120.200 -0.274 0.000 2.134 42 E HA 0.151 4.502 4.350 0.001 0.000 0.278 42 E C -1.377 174.892 176.600 -0.551 0.000 0.959 42 E CA -0.553 55.538 56.400 -0.514 0.000 0.783 42 E CB 0.587 30.012 29.700 -0.459 0.000 1.095 42 E HN 0.439 nan 8.360 nan 0.000 0.399 43 Y N 2.144 122.190 120.300 -0.423 0.000 2.567 43 Y HA 0.385 4.936 4.550 0.001 0.000 0.333 43 Y C -0.183 175.524 175.900 -0.321 0.000 1.106 43 Y CA -1.214 56.701 58.100 -0.309 0.000 1.157 43 Y CB 0.857 39.162 38.460 -0.258 0.000 1.277 43 Y HN 0.416 nan 8.280 nan 0.000 0.490 44 L N 2.383 123.569 121.223 -0.063 0.000 2.272 44 L HA 0.396 4.736 4.340 0.001 0.000 0.289 44 L C -0.697 176.185 176.870 0.020 0.000 1.032 44 L CA -0.425 54.381 54.840 -0.057 0.000 0.810 44 L CB 0.544 42.547 42.059 -0.092 0.000 1.205 44 L HN 0.570 nan 8.230 nan 0.000 0.422 45 D N 3.986 124.436 120.400 0.083 0.000 2.365 45 D HA 0.100 4.740 4.640 0.001 0.000 0.237 45 D C 0.011 176.502 176.300 0.319 0.000 1.190 45 D CA 0.133 54.215 54.000 0.135 0.000 0.867 45 D CB 0.334 41.203 40.800 0.115 0.000 1.050 45 D HN 0.428 nan 8.370 nan 0.000 0.491 46 F N 2.061 121.993 119.950 -0.030 0.000 2.653 46 F HA 0.321 4.848 4.527 0.001 0.000 0.304 46 F C 1.629 177.425 175.800 -0.007 0.000 1.092 46 F CA -0.304 57.687 58.000 -0.014 0.000 1.279 46 F CB 0.296 39.285 39.000 -0.018 0.000 1.044 46 F HN 0.504 nan 8.300 nan 0.000 0.564 47 A N -0.799 122.102 122.820 0.134 0.000 2.055 47 A HA 0.460 4.780 4.320 0.001 0.000 0.205 47 A C 1.890 179.497 177.584 0.039 0.000 1.235 47 A CA 0.631 52.712 52.037 0.073 0.000 0.822 47 A CB -0.740 18.300 19.000 0.067 0.000 0.903 47 A HN 0.411 nan 8.150 nan 0.000 0.473 48 G N -0.674 108.151 108.800 0.041 0.000 2.323 48 G HA2 0.147 4.107 3.960 0.001 0.000 0.292 48 G HA3 0.147 4.107 3.960 0.001 0.000 0.292 48 G C 1.473 176.350 174.900 -0.038 0.000 1.040 48 G CA 0.859 45.955 45.100 -0.008 0.000 0.942 48 G HN 2.032 nan 8.290 nan 0.000 0.506 49 G N -0.596 108.198 108.800 -0.011 0.000 2.187 49 G HA2 -0.150 3.810 3.960 0.001 0.000 0.261 49 G HA3 -0.150 3.810 3.960 0.001 0.000 0.261 49 G C 0.780 175.668 174.900 -0.020 0.000 1.000 49 G CA 0.485 45.569 45.100 -0.026 0.000 0.718 49 G HN 2.130 nan 8.290 nan 0.000 0.519 50 I N -3.361 117.206 120.570 -0.005 0.000 6.207 50 I HA -0.135 4.035 4.170 0.001 0.000 0.126 50 I C 1.311 177.434 176.117 0.010 0.000 1.822 50 I CA 0.380 61.682 61.300 0.004 0.000 2.037 50 I CB -1.883 36.109 38.000 -0.014 0.000 3.453 50 I HN 2.133 nan 8.210 nan 0.000 0.169 51 A N 1.059 123.888 122.820 0.015 0.000 2.899 51 A HA -0.210 4.111 4.320 0.001 0.000 0.257 51 A C 0.989 178.574 177.584 0.002 0.000 1.335 51 A CA 1.270 53.316 52.037 0.013 0.000 0.924 51 A CB -1.803 17.212 19.000 0.024 0.000 1.105 51 A HN 0.823 nan 8.150 nan 0.000 0.765 52 V N -1.034 118.871 119.914 -0.015 0.000 3.471 52 V HA 0.157 4.278 4.120 0.001 0.000 0.258 52 V C 1.217 177.292 176.094 -0.033 0.000 1.192 52 V CA 1.640 63.929 62.300 -0.018 0.000 1.116 52 V CB 0.097 31.898 31.823 -0.036 0.000 0.792 52 V HN 0.571 nan 8.190 nan 0.000 0.459 53 L N 0.765 121.949 121.223 -0.066 0.000 3.030 53 L HA 0.376 4.716 4.340 0.001 0.000 0.252 53 L C 1.082 177.927 176.870 -0.041 0.000 1.316 53 L CA -0.218 54.567 54.840 -0.093 0.000 0.975 53 L CB 0.029 41.931 42.059 -0.263 0.000 1.357 53 L HN 0.113 nan 8.230 nan 0.000 0.534 54 N N 0.278 118.986 118.700 0.013 0.000 2.364 54 N HA -0.113 4.628 4.740 0.001 0.000 0.183 54 N C 1.690 177.174 175.510 -0.042 0.000 1.022 54 N CA 1.586 54.647 53.050 0.018 0.000 0.883 54 N CB 0.043 38.611 38.487 0.135 0.000 0.965 54 N HN 0.467 nan 8.380 nan 0.000 0.438 55 T N -2.850 111.698 114.554 -0.009 0.000 3.145 55 T HA 0.485 4.835 4.350 0.001 0.000 0.255 55 T C 0.875 175.626 174.700 0.085 0.000 1.039 55 T CA 0.021 62.116 62.100 -0.009 0.000 0.928 55 T CB 0.114 68.973 68.868 -0.016 0.000 1.029 55 T HN 0.305 nan 8.240 nan 0.000 0.554 56 G N 1.183 110.000 108.800 0.027 0.000 2.796 56 G HA2 -0.159 3.801 3.960 0.001 0.000 0.571 56 G HA3 -0.159 3.801 3.960 0.001 0.000 0.571 56 G C -0.862 174.053 174.900 0.026 0.000 1.370 56 G CA -0.945 44.179 45.100 0.040 0.000 0.856 56 G HN 0.583 nan 8.290 nan 0.000 0.538 57 H N 0.404 119.512 119.070 0.063 0.000 2.767 57 H HA 0.297 4.853 4.556 0.001 0.000 0.316 57 H C 1.378 176.766 175.328 0.100 0.000 1.059 57 H CA 0.752 56.840 56.048 0.068 0.000 1.461 57 H CB 0.397 30.195 29.762 0.059 0.000 1.475 57 H HN 0.693 nan 8.280 nan 0.000 0.531 58 L N 3.390 124.738 121.223 0.209 0.000 3.823 58 L HA -0.255 4.086 4.340 0.001 0.000 0.525 58 L C 0.705 177.700 176.870 0.209 0.000 1.247 58 L CA 0.313 55.286 54.840 0.221 0.000 0.776 58 L CB -1.489 40.685 42.059 0.191 0.000 1.443 58 L HN 0.697 nan 8.230 nan 0.000 0.831 59 H N 4.158 123.299 119.070 0.120 0.000 3.107 59 H HA 0.034 4.591 4.556 0.001 0.000 0.301 59 H C -1.167 174.206 175.328 0.075 0.000 0.981 59 H CA -0.835 55.260 56.048 0.079 0.000 1.443 59 H CB 1.222 31.016 29.762 0.053 0.000 1.479 59 H HN 0.181 nan 8.280 nan 0.000 0.564 60 P HA -0.240 nan 4.420 nan 0.000 0.218 60 P C 1.102 178.530 177.300 0.213 0.000 1.154 60 P CA 1.693 64.845 63.100 0.087 0.000 0.872 60 P CB 0.399 32.077 31.700 -0.037 0.000 0.790 61 K N -0.441 120.224 120.400 0.442 0.000 2.026 61 K HA -0.062 4.258 4.320 0.001 0.000 0.208 61 K C 2.244 178.916 176.600 0.121 0.000 1.048 61 K CA 1.289 57.718 56.287 0.236 0.000 0.929 61 K CB -0.737 31.869 32.500 0.175 0.000 0.713 61 K HN 0.011 nan 8.250 nan 0.000 0.439 62 V N 1.266 121.258 119.914 0.129 0.000 2.287 62 V HA -0.240 3.880 4.120 0.001 0.000 0.248 62 V C 2.360 178.466 176.094 0.020 0.000 1.053 62 V CA 1.571 63.890 62.300 0.031 0.000 1.027 62 V CB -0.431 31.438 31.823 0.077 0.000 0.646 62 V HN 0.080 nan 8.190 nan 0.000 0.447 63 V N 0.368 120.349 119.914 0.112 0.000 2.287 63 V HA -0.292 3.829 4.120 0.001 0.000 0.248 63 V C 2.757 178.876 176.094 0.041 0.000 1.053 63 V CA 2.135 64.495 62.300 0.099 0.000 1.027 63 V CB -1.291 30.617 31.823 0.141 0.000 0.646 63 V HN 0.566 nan 8.190 nan 0.000 0.447 64 A N 0.059 122.908 122.820 0.050 0.000 1.892 64 A HA -0.217 4.104 4.320 0.001 0.000 0.218 64 A C 2.446 180.031 177.584 0.001 0.000 1.188 64 A CA 2.517 54.572 52.037 0.030 0.000 0.631 64 A CB -0.931 18.093 19.000 0.039 0.000 0.822 64 A HN 0.615 nan 8.150 nan 0.000 0.447 65 A N -0.696 122.114 122.820 -0.017 0.000 1.883 65 A HA -0.045 4.275 4.320 0.001 0.000 0.217 65 A C 2.258 179.798 177.584 -0.074 0.000 1.186 65 A CA 1.910 53.920 52.037 -0.044 0.000 0.624 65 A CB -1.117 17.846 19.000 -0.062 0.000 0.822 65 A HN 0.447 nan 8.150 nan 0.000 0.444 66 V N 0.364 120.202 119.914 -0.126 0.000 2.282 66 V HA -0.326 3.794 4.120 0.001 0.000 0.249 66 V C 2.465 178.520 176.094 -0.065 0.000 1.057 66 V CA 2.487 64.686 62.300 -0.168 0.000 1.032 66 V CB -0.926 30.728 31.823 -0.281 0.000 0.645 66 V HN 0.676 nan 8.190 nan 0.000 0.447 67 E N 0.136 120.322 120.200 -0.022 0.000 2.085 67 E HA -0.221 4.129 4.350 0.001 0.000 0.194 67 E C 2.326 178.925 176.600 -0.002 0.000 0.994 67 E CA 1.307 57.709 56.400 0.004 0.000 0.801 67 E CB -0.373 29.338 29.700 0.019 0.000 0.743 67 E HN 0.626 nan 8.360 nan 0.000 0.453 68 A N 1.482 124.297 122.820 -0.007 0.000 1.865 68 A HA -0.298 4.022 4.320 0.001 0.000 0.217 68 A C 2.217 179.797 177.584 -0.007 0.000 1.191 68 A CA 1.930 53.965 52.037 -0.003 0.000 0.623 68 A CB -0.613 18.385 19.000 -0.003 0.000 0.826 68 A HN 0.145 nan 8.150 nan 0.000 0.444 69 Q N -0.644 119.145 119.800 -0.019 0.000 2.135 69 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 69 Q C 1.789 177.779 176.000 -0.017 0.000 0.981 69 Q CA 1.740 57.530 55.803 -0.021 0.000 0.856 69 Q CB -0.638 28.076 28.738 -0.039 0.000 0.902 69 Q HN 0.498 nan 8.270 nan 0.000 0.425 70 L N 0.259 121.474 121.223 -0.012 0.000 2.187 70 L HA -0.158 4.183 4.340 0.001 0.000 0.213 70 L C 1.426 178.300 176.870 0.007 0.000 1.100 70 L CA 1.809 56.651 54.840 0.002 0.000 0.765 70 L CB -0.285 41.782 42.059 0.013 0.000 0.904 70 L HN 0.078 nan 8.230 nan 0.000 0.437 71 K N -0.470 119.933 120.400 0.005 0.000 2.365 71 K HA -0.022 4.298 4.320 0.001 0.000 0.197 71 K C 1.787 178.391 176.600 0.007 0.000 1.042 71 K CA 0.746 57.038 56.287 0.008 0.000 0.987 71 K CB 0.113 32.618 32.500 0.009 0.000 0.779 71 K HN 0.466 nan 8.250 nan 0.000 0.484 72 K N 0.233 120.634 120.400 0.002 0.000 2.161 72 K HA 0.121 4.441 4.320 0.001 0.000 0.205 72 K C 0.303 176.900 176.600 -0.005 0.000 1.035 72 K CA 0.476 56.763 56.287 0.001 0.000 0.970 72 K CB 0.193 32.693 32.500 0.001 0.000 0.866 72 K HN -0.017 nan 8.250 nan 0.000 0.461 73 L N -3.140 118.071 121.223 -0.019 0.000 2.789 73 L HA 0.295 4.635 4.340 0.001 0.000 0.258 73 L C 0.020 176.863 176.870 -0.045 0.000 0.966 73 L CA -0.629 54.194 54.840 -0.028 0.000 0.916 73 L CB 1.631 43.662 42.059 -0.046 0.000 1.475 73 L HN 0.024 nan 8.230 nan 0.000 0.418 74 S N -1.027 114.669 115.700 -0.007 0.000 2.524 74 S HA 0.416 4.886 4.470 0.001 0.000 0.222 74 S C 0.184 174.826 174.600 0.070 0.000 1.040 74 S CA 0.863 59.074 58.200 0.017 0.000 0.915 74 S CB -0.382 62.851 63.200 0.055 0.000 0.831 74 S HN 1.217 nan 8.310 nan 0.000 0.492 75 H N -0.392 118.649 119.070 -0.048 0.000 3.094 75 H HA 0.490 5.046 4.556 0.001 0.000 0.346 75 H C 0.020 175.362 175.328 0.024 0.000 1.238 75 H CA 0.307 56.356 56.048 0.002 0.000 1.209 75 H CB 1.431 31.257 29.762 0.107 0.000 1.911 75 H HN 0.062 nan 8.280 nan 0.000 0.540 76 T N 0.223 114.316 114.554 -0.768 0.000 3.151 76 T HA 0.123 4.473 4.350 0.001 0.000 0.257 76 T C 0.213 174.628 174.700 -0.474 0.000 0.872 76 T CA 0.432 62.269 62.100 -0.439 0.000 0.873 76 T CB -0.604 68.214 68.868 -0.084 0.000 1.272 76 T HN 1.292 nan 8.240 nan 0.000 0.543 77 C N 1.694 120.716 119.300 -0.463 0.000 2.354 77 C HA -0.149 4.312 4.460 0.001 0.000 0.285 77 C C 1.022 176.087 174.990 0.125 0.000 0.735 77 C CA -0.545 58.468 59.018 -0.009 0.000 2.908 77 C CB -2.727 25.037 27.740 0.040 0.000 1.643 77 C HN 0.633 nan 8.230 nan 0.000 0.366 78 F N 2.908 122.900 119.950 0.069 0.000 2.111 78 F HA -0.237 4.290 4.527 0.001 0.000 0.300 78 F C 2.123 177.785 175.800 -0.230 0.000 1.088 78 F CA 2.729 60.571 58.000 -0.263 0.000 1.243 78 F CB -0.063 38.545 39.000 -0.653 0.000 0.996 78 F HN 0.861 nan 8.300 nan 0.000 0.483 79 Q N -0.815 118.983 119.800 -0.004 0.000 2.181 79 Q HA -0.183 4.157 4.340 0.001 0.000 0.205 79 Q C 2.177 178.099 176.000 -0.130 0.000 0.980 79 Q CA 1.879 57.645 55.803 -0.062 0.000 0.862 79 Q CB -0.392 28.357 28.738 0.018 0.000 0.905 79 Q HN 0.395 nan 8.270 nan 0.000 0.429 80 V N 0.090 119.940 119.914 -0.106 0.000 2.326 80 V HA -0.003 4.118 4.120 0.001 0.000 0.238 80 V C 0.934 176.937 176.094 -0.153 0.000 1.038 80 V CA 0.919 63.160 62.300 -0.099 0.000 1.032 80 V CB 0.037 31.829 31.823 -0.051 0.000 0.675 80 V HN 0.204 nan 8.190 nan 0.000 0.467 81 L N 0.393 121.521 121.223 -0.158 0.000 2.376 81 L HA 0.698 5.039 4.340 0.001 0.000 0.275 81 L C -0.045 176.660 176.870 -0.276 0.000 0.987 81 L CA -0.539 54.198 54.840 -0.171 0.000 0.828 81 L CB 1.574 43.594 42.059 -0.065 0.000 1.249 81 L HN 0.269 nan 8.230 nan 0.000 0.409 82 A N 3.505 126.010 122.820 -0.525 0.000 2.327 82 A HA 0.637 4.958 4.320 0.001 0.000 0.255 82 A C -1.073 176.366 177.584 -0.241 0.000 1.099 82 A CA 0.167 51.637 52.037 -0.945 0.000 0.801 82 A CB 0.396 18.774 19.000 -1.036 0.000 1.062 82 A HN 0.665 nan 8.150 nan 0.000 0.496 83 Y N -3.532 116.793 120.300 0.041 0.000 2.558 83 Y HA 0.503 5.054 4.550 0.001 0.000 0.333 83 Y C 0.299 176.356 175.900 0.262 0.000 1.125 83 Y CA -0.881 57.308 58.100 0.149 0.000 1.039 83 Y CB 0.587 39.137 38.460 0.151 0.000 1.331 83 Y HN 0.706 nan 8.280 nan 0.000 0.456 84 E N 1.275 121.669 120.200 0.325 0.000 2.085 84 E HA -0.120 4.231 4.350 0.001 0.000 0.194 84 E C -1.097 175.662 176.600 0.265 0.000 0.994 84 E CA 1.872 58.418 56.400 0.243 0.000 0.801 84 E CB -0.927 28.867 29.700 0.158 0.000 0.743 84 E HN 0.606 nan 8.360 nan 0.000 0.453 85 P HA -0.206 nan 4.420 nan 0.000 0.216 85 P C 0.996 178.448 177.300 0.253 0.000 1.150 85 P CA 1.164 64.413 63.100 0.248 0.000 0.843 85 P CB -0.107 31.736 31.700 0.239 0.000 0.787 86 Y N 0.022 120.438 120.300 0.194 0.000 2.089 86 Y HA -0.234 4.317 4.550 0.001 0.000 0.282 86 Y C 2.208 178.036 175.900 -0.120 0.000 1.139 86 Y CA 1.039 59.090 58.100 -0.081 0.000 1.123 86 Y CB -0.891 37.231 38.460 -0.564 0.000 0.980 86 Y HN -0.211 nan 8.280 nan 0.000 0.493 87 L N 1.035 122.437 121.223 0.299 0.000 2.013 87 L HA -0.253 4.088 4.340 0.001 0.000 0.212 87 L C 2.278 179.219 176.870 0.117 0.000 1.073 87 L CA 2.505 57.474 54.840 0.215 0.000 0.753 87 L CB -1.022 41.157 42.059 0.200 0.000 0.890 87 L HN 0.439 nan 8.230 nan 0.000 0.432 88 E N -0.962 119.301 120.200 0.105 0.000 2.077 88 E HA -0.271 4.080 4.350 0.001 0.000 0.193 88 E C 2.194 178.805 176.600 0.020 0.000 0.989 88 E CA 1.490 57.925 56.400 0.059 0.000 0.800 88 E CB -0.259 29.478 29.700 0.062 0.000 0.746 88 E HN 0.472 nan 8.360 nan 0.000 0.452 89 L N 0.440 121.665 121.223 0.002 0.000 2.093 89 L HA -0.156 4.184 4.340 0.001 0.000 0.208 89 L C 2.210 179.041 176.870 -0.065 0.000 1.085 89 L CA 1.562 56.374 54.840 -0.047 0.000 0.755 89 L CB -0.581 41.436 42.059 -0.070 0.000 0.904 89 L HN 0.292 nan 8.230 nan 0.000 0.435 90 C N -0.070 119.197 119.300 -0.056 0.000 2.429 90 C HA -0.144 4.317 4.460 0.001 0.000 0.277 90 C C 2.543 177.524 174.990 -0.014 0.000 1.262 90 C CA 1.014 60.014 59.018 -0.031 0.000 1.733 90 C CB -0.977 26.766 27.740 0.006 0.000 2.010 90 C HN 0.600 nan 8.230 nan 0.000 0.483 91 E N 0.691 120.892 120.200 0.001 0.000 2.077 91 E HA -0.166 4.185 4.350 0.001 0.000 0.193 91 E C 2.041 178.626 176.600 -0.025 0.000 0.989 91 E CA 1.112 57.511 56.400 -0.001 0.000 0.800 91 E CB -0.123 29.585 29.700 0.013 0.000 0.746 91 E HN 0.537 nan 8.360 nan 0.000 0.452 92 I N 0.759 121.307 120.570 -0.037 0.000 2.226 92 I HA -0.225 3.945 4.170 0.001 0.000 0.245 92 I C 2.288 178.354 176.117 -0.085 0.000 1.100 92 I CA 1.182 62.448 61.300 -0.055 0.000 1.374 92 I CB -0.837 37.127 38.000 -0.060 0.000 1.057 92 I HN 0.221 nan 8.210 nan 0.000 0.413 93 M N 0.482 120.012 119.600 -0.115 0.000 2.159 93 M HA -0.177 4.303 4.480 0.001 0.000 0.263 93 M C 1.936 178.159 176.300 -0.128 0.000 1.063 93 M CA 1.438 56.633 55.300 -0.174 0.000 1.110 93 M CB -1.820 30.626 32.600 -0.256 0.000 1.374 93 M HN 0.344 nan 8.290 nan 0.000 0.411 94 N N 0.341 118.998 118.700 -0.072 0.000 2.205 94 N HA -0.229 4.512 4.740 0.001 0.000 0.186 94 N C 1.579 177.045 175.510 -0.074 0.000 1.015 94 N CA 1.386 54.407 53.050 -0.049 0.000 0.862 94 N CB -0.034 38.445 38.487 -0.013 0.000 0.986 94 N HN 0.611 nan 8.380 nan 0.000 0.429 95 Q N -0.333 119.422 119.800 -0.076 0.000 2.391 95 Q HA 0.158 4.498 4.340 0.001 0.000 0.211 95 Q C 1.264 177.210 176.000 -0.090 0.000 0.908 95 Q CA 0.213 55.967 55.803 -0.081 0.000 0.920 95 Q CB 0.299 29.003 28.738 -0.058 0.000 1.056 95 Q HN 0.076 nan 8.270 nan 0.000 0.523 96 K N 1.031 121.379 120.400 -0.087 0.000 2.116 96 K HA 0.116 4.437 4.320 0.001 0.000 0.203 96 K C 0.533 177.088 176.600 -0.074 0.000 1.052 96 K CA 0.294 56.549 56.287 -0.052 0.000 0.952 96 K CB 0.184 32.674 32.500 -0.017 0.000 0.729 96 K HN 0.049 nan 8.250 nan 0.000 0.446 97 V N 5.672 125.451 119.914 -0.225 0.000 2.521 97 V HA 0.027 4.147 4.120 0.001 0.000 0.286 97 V C -2.044 173.886 176.094 -0.273 0.000 1.034 97 V CA -1.405 60.624 62.300 -0.452 0.000 1.045 97 V CB 0.606 32.108 31.823 -0.535 0.000 0.974 97 V HN 0.166 nan 8.190 nan 0.000 0.480 98 P HA 0.228 nan 4.420 nan 0.000 0.264 98 P C 0.071 177.224 177.300 -0.245 0.000 1.183 98 P CA 0.562 63.561 63.100 -0.169 0.000 0.763 98 P CB 0.704 32.352 31.700 -0.086 0.000 0.807 99 G N 2.999 111.570 108.800 -0.382 0.000 2.196 99 G HA2 0.119 4.079 3.960 0.001 0.000 0.215 99 G HA3 0.119 4.079 3.960 0.001 0.000 0.215 99 G C 0.013 174.347 174.900 -0.943 0.000 1.640 99 G CA -0.331 44.238 45.100 -0.884 0.000 0.946 99 G HN 0.515 nan 8.290 nan 0.000 0.710 100 D N 0.344 120.271 120.400 -0.788 0.000 2.363 100 D HA 0.156 4.796 4.640 0.001 0.000 0.226 100 D C 0.833 176.924 176.300 -0.347 0.000 1.020 100 D CA 0.315 54.064 54.000 -0.418 0.000 0.892 100 D CB -0.205 40.485 40.800 -0.183 0.000 0.900 100 D HN 0.431 nan 8.370 nan 0.000 0.531 101 F N 0.054 119.990 119.950 -0.022 0.000 2.380 101 F HA 0.762 5.289 4.527 0.001 0.000 0.319 101 F C 0.548 176.336 175.800 -0.020 0.000 1.113 101 F CA -2.413 55.576 58.000 -0.019 0.000 1.056 101 F CB 0.077 39.066 39.000 -0.018 0.000 1.289 101 F HN -0.080 nan 8.300 nan 0.000 0.515 102 A N 1.333 124.296 122.820 0.237 0.000 2.440 102 A HA 0.499 4.819 4.320 0.001 0.000 0.251 102 A C -0.204 177.511 177.584 0.218 0.000 1.089 102 A CA -0.608 51.516 52.037 0.144 0.000 0.779 102 A CB -0.138 18.919 19.000 0.095 0.000 1.022 102 A HN 0.791 nan 8.150 nan 0.000 0.492 103 K N 1.607 122.088 120.400 0.134 0.000 2.400 103 K HA 0.640 4.961 4.320 0.001 0.000 0.246 103 K C -0.986 175.659 176.600 0.075 0.000 0.995 103 K CA -0.881 55.487 56.287 0.135 0.000 0.840 103 K CB 2.369 34.941 32.500 0.119 0.000 1.293 103 K HN 0.635 nan 8.250 nan 0.000 0.445 104 K N 0.689 121.131 120.400 0.069 0.000 2.435 104 K HA 0.450 4.771 4.320 0.001 0.000 0.251 104 K C -1.133 175.505 176.600 0.064 0.000 0.954 104 K CA -0.747 55.575 56.287 0.058 0.000 0.820 104 K CB 2.511 35.042 32.500 0.053 0.000 1.292 104 K HN 0.502 nan 8.250 nan 0.000 0.436 105 T N 1.850 116.445 114.554 0.067 0.000 2.841 105 T HA 0.410 4.761 4.350 0.001 0.000 0.283 105 T C -1.228 173.509 174.700 0.063 0.000 1.000 105 T CA -0.674 61.477 62.100 0.085 0.000 0.977 105 T CB 1.121 70.050 68.868 0.101 0.000 0.979 105 T HN 0.375 nan 8.240 nan 0.000 0.446 106 L N 3.801 125.048 121.223 0.038 0.000 2.334 106 L HA 0.739 5.080 4.340 0.001 0.000 0.276 106 L C -1.581 175.242 176.870 -0.077 0.000 1.014 106 L CA -0.567 54.283 54.840 0.017 0.000 0.815 106 L CB 0.903 42.970 42.059 0.012 0.000 1.268 106 L HN 0.590 nan 8.230 nan 0.000 0.428 107 L N 6.007 127.152 121.223 -0.130 0.000 2.322 107 L HA 0.727 5.067 4.340 0.001 0.000 0.281 107 L C -0.026 176.799 176.870 -0.075 0.000 1.014 107 L CA -0.762 53.934 54.840 -0.240 0.000 0.815 107 L CB 1.698 43.358 42.059 -0.665 0.000 1.247 107 L HN 0.710 nan 8.230 nan 0.000 0.421 108 V N -0.312 119.554 119.914 -0.081 0.000 3.998 108 V HA 0.587 4.707 4.120 0.001 0.000 0.297 108 V C 0.325 176.436 176.094 0.029 0.000 1.378 108 V CA -0.169 62.133 62.300 0.004 0.000 0.949 108 V CB 1.532 33.343 31.823 -0.021 0.000 1.258 108 V HN 0.686 nan 8.190 nan 0.000 0.471 109 T N 0.502 115.089 114.554 0.055 0.000 3.058 109 T HA 0.264 4.615 4.350 0.001 0.000 0.247 109 T C 0.673 175.400 174.700 0.045 0.000 0.987 109 T CA 0.956 63.102 62.100 0.077 0.000 1.062 109 T CB 0.124 69.077 68.868 0.142 0.000 1.048 109 T HN 1.107 nan 8.240 nan 0.000 0.468 110 T N -0.852 113.722 114.554 0.034 0.000 2.912 110 T HA 0.615 4.966 4.350 0.001 0.000 0.288 110 T C 1.576 176.280 174.700 0.006 0.000 1.030 110 T CA -0.064 62.052 62.100 0.027 0.000 1.020 110 T CB 1.706 70.598 68.868 0.040 0.000 1.056 110 T HN 0.060 nan 8.240 nan 0.000 0.480 111 G N 1.143 109.955 108.800 0.019 0.000 2.475 111 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 111 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 111 G C 1.549 176.463 174.900 0.023 0.000 1.125 111 G CA 1.067 46.180 45.100 0.022 0.000 0.755 111 G HN 0.735 nan 8.290 nan 0.000 0.565 112 S N 0.333 116.049 115.700 0.027 0.000 2.368 112 S HA -0.069 4.401 4.470 0.001 0.000 0.224 112 S C 2.131 176.743 174.600 0.021 0.000 1.029 112 S CA 1.299 59.511 58.200 0.020 0.000 0.988 112 S CB -0.196 63.014 63.200 0.017 0.000 0.838 112 S HN 0.593 nan 8.310 nan 0.000 0.462 113 E N 1.225 121.434 120.200 0.014 0.000 2.106 113 E HA -0.092 4.258 4.350 0.001 0.000 0.192 113 E C 2.375 178.963 176.600 -0.021 0.000 0.984 113 E CA 0.882 57.285 56.400 0.006 0.000 0.806 113 E CB -0.257 29.451 29.700 0.013 0.000 0.750 113 E HN 0.490 nan 8.360 nan 0.000 0.458 114 A N 1.097 123.888 122.820 -0.048 0.000 1.841 114 A HA -0.196 4.124 4.320 0.001 0.000 0.216 114 A C 2.538 180.094 177.584 -0.046 0.000 1.199 114 A CA 1.660 53.642 52.037 -0.092 0.000 0.621 114 A CB -1.027 17.885 19.000 -0.147 0.000 0.835 114 A HN 0.127 nan 8.150 nan 0.000 0.445 115 V N 0.440 120.349 119.914 -0.009 0.000 2.324 115 V HA -0.291 3.829 4.120 0.001 0.000 0.250 115 V C 2.597 178.702 176.094 0.018 0.000 1.060 115 V CA 2.321 64.627 62.300 0.010 0.000 1.042 115 V CB -0.891 30.953 31.823 0.035 0.000 0.650 115 V HN 0.549 nan 8.190 nan 0.000 0.450 116 E N 0.238 120.453 120.200 0.025 0.000 2.038 116 E HA -0.218 4.132 4.350 0.001 0.000 0.195 116 E C 2.164 178.741 176.600 -0.039 0.000 1.000 116 E CA 1.441 57.848 56.400 0.013 0.000 0.803 116 E CB -0.450 29.260 29.700 0.016 0.000 0.750 116 E HN 0.635 nan 8.360 nan 0.000 0.448 117 N N 0.615 119.295 118.700 -0.034 0.000 2.166 117 N HA -0.121 4.619 4.740 0.001 0.000 0.186 117 N C 1.844 177.330 175.510 -0.040 0.000 1.019 117 N CA 1.090 54.115 53.050 -0.041 0.000 0.856 117 N CB -0.155 38.310 38.487 -0.037 0.000 0.993 117 N HN 0.098 nan 8.380 nan 0.000 0.426 118 A N 1.017 123.816 122.820 -0.034 0.000 1.908 118 A HA -0.109 4.211 4.320 0.001 0.000 0.218 118 A C 2.544 180.116 177.584 -0.020 0.000 1.181 118 A CA 1.371 53.394 52.037 -0.022 0.000 0.627 118 A CB -0.753 18.239 19.000 -0.013 0.000 0.818 118 A HN 0.113 nan 8.150 nan 0.000 0.445 119 V N -0.014 119.885 119.914 -0.025 0.000 2.358 119 V HA -0.240 3.880 4.120 0.001 0.000 0.246 119 V C 2.435 178.485 176.094 -0.073 0.000 1.047 119 V CA 2.224 64.504 62.300 -0.033 0.000 1.035 119 V CB -0.635 31.167 31.823 -0.036 0.000 0.658 119 V HN 0.529 nan 8.190 nan 0.000 0.452 120 K N -0.187 120.155 120.400 -0.097 0.000 2.063 120 K HA -0.132 4.188 4.320 0.001 0.000 0.208 120 K C 2.066 178.633 176.600 -0.054 0.000 1.048 120 K CA 1.642 57.874 56.287 -0.092 0.000 0.928 120 K CB -0.318 32.131 32.500 -0.084 0.000 0.713 120 K HN 0.393 nan 8.250 nan 0.000 0.442 121 I N 0.903 121.449 120.570 -0.040 0.000 2.179 121 I HA -0.276 3.894 4.170 0.001 0.000 0.242 121 I C 2.505 178.607 176.117 -0.024 0.000 1.088 121 I CA 1.098 62.382 61.300 -0.027 0.000 1.357 121 I CB -0.358 37.630 38.000 -0.020 0.000 1.051 121 I HN 0.147 nan 8.210 nan 0.000 0.409 122 A N 0.760 123.568 122.820 -0.020 0.000 1.933 122 A HA -0.214 4.107 4.320 0.001 0.000 0.218 122 A C 2.382 179.958 177.584 -0.013 0.000 1.175 122 A CA 1.515 53.545 52.037 -0.012 0.000 0.628 122 A CB -0.563 18.439 19.000 0.004 0.000 0.814 122 A HN 0.320 nan 8.150 nan 0.000 0.444 123 R N -0.647 119.841 120.500 -0.021 0.000 2.081 123 R HA -0.075 4.265 4.340 0.001 0.000 0.235 123 R C 2.495 178.781 176.300 -0.022 0.000 1.131 123 R CA 1.247 57.334 56.100 -0.021 0.000 0.960 123 R CB -0.450 29.826 30.300 -0.039 0.000 0.856 123 R HN 0.512 nan 8.270 nan 0.000 0.436 124 A N 1.088 123.892 122.820 -0.026 0.000 1.930 124 A HA -0.068 4.252 4.320 0.001 0.000 0.217 124 A C 2.330 179.901 177.584 -0.022 0.000 1.175 124 A CA 1.579 53.602 52.037 -0.023 0.000 0.627 124 A CB -0.522 18.464 19.000 -0.023 0.000 0.815 124 A HN 0.398 nan 8.150 nan 0.000 0.443 125 A N -0.417 122.389 122.820 -0.023 0.000 1.898 125 A HA -0.059 4.261 4.320 0.001 0.000 0.216 125 A C 2.365 179.935 177.584 -0.024 0.000 1.181 125 A CA 2.375 54.397 52.037 -0.025 0.000 0.620 125 A CB -1.040 17.942 19.000 -0.030 0.000 0.819 125 A HN 0.754 nan 8.150 nan 0.000 0.442 126 T N -4.542 110.000 114.554 -0.020 0.000 3.037 126 T HA 0.172 4.522 4.350 0.001 0.000 0.251 126 T C 0.645 175.334 174.700 -0.018 0.000 1.079 126 T CA 0.628 62.717 62.100 -0.018 0.000 1.067 126 T CB -0.220 68.641 68.868 -0.011 0.000 0.948 126 T HN 0.452 nan 8.240 nan 0.000 0.496 127 K N 1.009 121.399 120.400 -0.018 0.000 3.117 127 K HA -0.149 4.172 4.320 0.001 0.000 0.269 127 K C -0.427 176.163 176.600 -0.017 0.000 1.098 127 K CA 0.383 56.660 56.287 -0.018 0.000 0.785 127 K CB -1.174 31.315 32.500 -0.019 0.000 1.242 127 K HN 0.576 nan 8.250 nan 0.000 0.491 128 R N -1.105 119.388 120.500 -0.012 0.000 2.854 128 R HA 0.402 4.742 4.340 0.001 0.000 0.271 128 R C 0.586 176.888 176.300 0.004 0.000 0.994 128 R CA -0.733 55.362 56.100 -0.009 0.000 0.945 128 R CB 1.516 31.813 30.300 -0.006 0.000 1.194 128 R HN -0.058 nan 8.270 nan 0.000 0.476 129 S N -0.475 115.232 115.700 0.011 0.000 2.524 129 S HA 0.138 4.609 4.470 0.001 0.000 0.222 129 S C 0.705 175.369 174.600 0.106 0.000 1.040 129 S CA -0.086 58.137 58.200 0.038 0.000 0.915 129 S CB 0.943 64.156 63.200 0.023 0.000 0.831 129 S HN 0.747 nan 8.310 nan 0.000 0.492 130 G N 1.972 110.844 108.800 0.119 0.000 2.539 130 G HA2 0.496 4.456 3.960 0.001 0.000 0.258 130 G HA3 0.496 4.456 3.960 0.001 0.000 0.258 130 G C -0.291 174.748 174.900 0.232 0.000 1.202 130 G CA -0.070 45.174 45.100 0.240 0.000 0.851 130 G HN 0.314 nan 8.290 nan 0.000 0.556 131 T N -2.026 112.706 114.554 0.295 0.000 2.894 131 T HA 0.660 5.011 4.350 0.001 0.000 0.309 131 T C -0.662 174.168 174.700 0.216 0.000 1.208 131 T CA -0.738 61.495 62.100 0.221 0.000 1.016 131 T CB 1.595 70.598 68.868 0.225 0.000 1.192 131 T HN 0.388 nan 8.240 nan 0.000 0.491 132 I N 1.451 122.100 120.570 0.131 0.000 2.530 132 I HA 0.769 4.939 4.170 0.001 0.000 0.297 132 I C 0.112 176.224 176.117 -0.009 0.000 1.011 132 I CA -1.026 60.301 61.300 0.046 0.000 1.107 132 I CB 1.894 39.869 38.000 -0.042 0.000 1.285 132 I HN 1.092 nan 8.210 nan 0.000 0.436 133 A N 4.890 127.667 122.820 -0.072 0.000 2.530 133 A HA 0.869 5.190 4.320 0.001 0.000 0.288 133 A C -1.498 176.022 177.584 -0.107 0.000 1.172 133 A CA -0.426 51.639 52.037 0.047 0.000 0.733 133 A CB 1.179 20.256 19.000 0.128 0.000 1.320 133 A HN 0.456 nan 8.150 nan 0.000 0.419 134 F N 0.660 120.742 119.950 0.220 0.000 2.483 134 F HA 0.523 5.051 4.527 0.001 0.000 0.329 134 F C 1.348 177.239 175.800 0.152 0.000 1.064 134 F CA -0.111 58.018 58.000 0.215 0.000 0.986 134 F CB 1.700 40.924 39.000 0.373 0.000 1.218 134 F HN 0.584 nan 8.300 nan 0.000 0.484 135 S N 0.111 115.993 115.700 0.303 0.000 2.560 135 S HA 0.400 4.870 4.470 0.001 0.000 0.284 135 S C 1.028 175.718 174.600 0.150 0.000 1.327 135 S CA -0.106 58.198 58.200 0.173 0.000 1.055 135 S CB 0.605 63.891 63.200 0.144 0.000 0.868 135 S HN 1.534 nan 8.310 nan 0.000 0.506 136 G N 1.074 109.919 108.800 0.077 0.000 2.189 136 G HA2 -0.102 3.859 3.960 0.001 0.000 0.267 136 G HA3 -0.102 3.859 3.960 0.001 0.000 0.267 136 G C 0.372 175.286 174.900 0.023 0.000 0.975 136 G CA 0.193 45.315 45.100 0.037 0.000 0.644 136 G HN 1.611 nan 8.290 nan 0.000 0.537 137 A N -0.697 122.149 122.820 0.044 0.000 2.366 137 A HA 0.677 4.998 4.320 0.001 0.000 0.249 137 A C -0.385 177.141 177.584 -0.097 0.000 1.084 137 A CA 0.236 52.246 52.037 -0.046 0.000 0.794 137 A CB 0.701 19.742 19.000 0.069 0.000 1.034 137 A HN 1.476 nan 8.150 nan 0.000 0.491 138 Y N 0.494 120.530 120.300 -0.440 0.000 2.354 138 Y HA 0.497 5.047 4.550 0.001 0.000 0.330 138 Y C 0.067 175.627 175.900 -0.566 0.000 1.011 138 Y CA -0.506 57.378 58.100 -0.360 0.000 1.099 138 Y CB 1.442 39.789 38.460 -0.187 0.000 1.179 138 Y HN 0.775 nan 8.280 nan 0.000 0.442 139 H N 3.692 122.422 119.070 -0.566 0.000 3.230 139 H HA 0.479 5.036 4.556 0.001 0.000 0.259 139 H C 0.457 175.545 175.328 -0.401 0.000 1.195 139 H CA 0.376 56.234 56.048 -0.318 0.000 1.112 139 H CB 1.221 30.902 29.762 -0.135 0.000 1.638 139 H HN 0.854 nan 8.280 nan 0.000 0.624 140 G N 0.720 109.067 108.800 -0.755 0.000 2.340 140 G HA2 -0.059 3.902 3.960 0.001 0.000 0.527 140 G HA3 -0.059 3.902 3.960 0.001 0.000 0.527 140 G C -0.456 174.216 174.900 -0.381 0.000 1.381 140 G CA -1.025 43.840 45.100 -0.391 0.000 1.001 140 G HN 0.149 nan 8.290 nan 0.000 0.626 141 R N -0.108 120.287 120.500 -0.174 0.000 2.507 141 R HA 0.291 4.632 4.340 0.001 0.000 0.298 141 R C 1.229 177.495 176.300 -0.057 0.000 0.999 141 R CA 0.481 56.506 56.100 -0.126 0.000 1.082 141 R CB 0.543 30.802 30.300 -0.070 0.000 1.246 141 R HN 0.788 nan 8.270 nan 0.000 0.553 142 T N -3.244 111.299 114.554 -0.019 0.000 2.847 142 T HA 0.114 4.464 4.350 0.001 0.000 0.279 142 T C 1.017 175.759 174.700 0.069 0.000 0.984 142 T CA -0.521 61.614 62.100 0.059 0.000 0.988 142 T CB 1.181 70.108 68.868 0.098 0.000 1.040 142 T HN 0.105 nan 8.240 nan 0.000 0.528 143 H N -0.447 118.644 119.070 0.035 0.000 2.265 143 H HA -0.098 4.458 4.556 0.001 0.000 0.293 143 H C 1.714 177.059 175.328 0.028 0.000 1.089 143 H CA 2.868 58.935 56.048 0.031 0.000 1.244 143 H CB -0.609 29.181 29.762 0.047 0.000 1.355 143 H HN 0.763 nan 8.280 nan 0.000 0.485 144 Y N 1.162 121.530 120.300 0.113 0.000 2.181 144 Y HA -0.253 4.298 4.550 0.001 0.000 0.288 144 Y C 2.703 178.605 175.900 0.004 0.000 1.146 144 Y CA 1.912 60.037 58.100 0.041 0.000 1.164 144 Y CB -0.458 38.017 38.460 0.025 0.000 0.982 144 Y HN 0.386 nan 8.280 nan 0.000 0.515 145 T N -1.861 112.735 114.554 0.070 0.000 2.995 145 T HA -0.144 4.206 4.350 0.001 0.000 0.269 145 T C 1.943 176.564 174.700 -0.132 0.000 1.091 145 T CA 1.305 63.387 62.100 -0.029 0.000 1.128 145 T CB -0.670 68.189 68.868 -0.014 0.000 0.891 145 T HN 0.373 nan 8.240 nan 0.000 0.492 146 L N 0.666 121.814 121.223 -0.124 0.000 2.109 146 L HA 0.096 4.436 4.340 0.001 0.000 0.207 146 L C 3.262 180.058 176.870 -0.123 0.000 1.086 146 L CA 1.106 55.870 54.840 -0.127 0.000 0.760 146 L CB -0.678 41.320 42.059 -0.102 0.000 0.910 146 L HN 0.364 nan 8.230 nan 0.000 0.437 147 A N -0.006 122.706 122.820 -0.181 0.000 1.933 147 A HA -0.158 4.163 4.320 0.001 0.000 0.218 147 A C 2.228 179.679 177.584 -0.222 0.000 1.175 147 A CA 1.304 53.205 52.037 -0.227 0.000 0.628 147 A CB -0.596 18.195 19.000 -0.348 0.000 0.814 147 A HN 0.355 nan 8.150 nan 0.000 0.444 148 L N -0.301 120.775 121.223 -0.244 0.000 2.093 148 L HA -0.071 4.269 4.340 0.001 0.000 0.208 148 L C 0.793 177.723 176.870 0.101 0.000 1.085 148 L CA 0.638 55.426 54.840 -0.086 0.000 0.755 148 L CB -0.795 41.221 42.059 -0.071 0.000 0.904 148 L HN 0.199 nan 8.230 nan 0.000 0.435 149 T N 0.668 115.231 114.554 0.015 0.000 2.867 149 T HA 0.115 4.465 4.350 0.001 0.000 0.297 149 T C 0.804 175.522 174.700 0.031 0.000 0.989 149 T CA 0.080 62.161 62.100 -0.032 0.000 1.159 149 T CB 0.872 69.635 68.868 -0.176 0.000 0.928 149 T HN 0.367 nan 8.240 nan 0.000 0.538 150 G N 3.362 112.197 108.800 0.058 0.000 3.458 150 G HA2 0.382 4.342 3.960 0.001 0.000 0.256 150 G HA3 0.382 4.342 3.960 0.001 0.000 0.256 150 G C 0.004 174.937 174.900 0.055 0.000 0.938 150 G CA -0.305 44.830 45.100 0.057 0.000 1.890 150 G HN 0.630 nan 8.290 nan 0.000 0.639 151 K N 1.245 121.692 120.400 0.077 0.000 2.636 151 K HA 0.168 4.489 4.320 0.001 0.000 0.286 151 K C 0.255 176.887 176.600 0.054 0.000 1.100 151 K CA -0.599 55.718 56.287 0.050 0.000 0.991 151 K CB 1.125 33.692 32.500 0.111 0.000 1.323 151 K HN -0.053 nan 8.250 nan 0.000 0.478 152 V N 1.959 121.863 119.914 -0.017 0.000 2.379 152 V HA -0.078 4.042 4.120 0.001 0.000 0.245 152 V C 0.829 176.884 176.094 -0.066 0.000 1.044 152 V CA 1.148 63.437 62.300 -0.019 0.000 1.036 152 V CB -0.456 31.349 31.823 -0.031 0.000 0.664 152 V HN 0.670 nan 8.190 nan 0.000 0.453 153 N N 0.781 119.405 118.700 -0.127 0.000 2.421 153 N HA 0.274 5.014 4.740 0.001 0.000 0.285 153 N C -1.826 173.474 175.510 -0.350 0.000 1.027 153 N CA -1.719 51.229 53.050 -0.170 0.000 0.918 153 N CB 2.028 40.453 38.487 -0.103 0.000 1.152 153 N HN 0.006 nan 8.380 nan 0.000 0.485 154 P HA 0.039 nan 4.420 nan 0.000 0.267 154 P C 0.359 177.623 177.300 -0.059 0.000 1.289 154 P CA 0.343 63.334 63.100 -0.182 0.000 0.866 154 P CB 0.039 31.662 31.700 -0.129 0.000 1.309 155 Y N 1.773 122.087 120.300 0.022 0.000 2.405 155 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 155 Y C 1.504 177.389 175.900 -0.026 0.000 1.182 155 Y CA 0.921 59.031 58.100 0.017 0.000 1.312 155 Y CB -0.519 37.968 38.460 0.045 0.000 0.971 155 Y HN 0.188 nan 8.280 nan 0.000 0.560 156 S N -2.219 113.532 115.700 0.085 0.000 3.088 156 S HA 0.524 4.994 4.470 0.001 0.000 0.249 156 S C -0.015 174.578 174.600 -0.011 0.000 0.877 156 S CA -0.378 57.830 58.200 0.013 0.000 1.184 156 S CB -0.457 62.736 63.200 -0.012 0.000 1.170 156 S HN 0.270 nan 8.310 nan 0.000 0.603 157 A N 0.919 123.731 122.820 -0.012 0.000 2.445 157 A HA 0.634 4.954 4.320 0.001 0.000 0.242 157 A C 1.671 179.246 177.584 -0.016 0.000 1.075 157 A CA 0.511 52.535 52.037 -0.021 0.000 0.777 157 A CB -0.837 18.145 19.000 -0.030 0.000 1.013 157 A HN 1.834 nan 8.150 nan 0.000 0.493 158 G N 0.995 109.786 108.800 -0.015 0.000 2.302 158 G HA2 -0.378 3.582 3.960 0.001 0.000 0.263 158 G HA3 -0.378 3.582 3.960 0.001 0.000 0.263 158 G C 1.042 175.939 174.900 -0.006 0.000 0.995 158 G CA 1.190 46.284 45.100 -0.009 0.000 0.622 158 G HN 0.676 nan 8.290 nan 0.000 0.538 159 M N 0.231 119.825 119.600 -0.010 0.000 2.288 159 M HA 0.342 4.823 4.480 0.001 0.000 0.266 159 M C 1.687 177.987 176.300 0.001 0.000 1.072 159 M CA 1.655 56.950 55.300 -0.009 0.000 1.132 159 M CB -0.168 32.411 32.600 -0.036 0.000 1.386 159 M HN 1.481 nan 8.290 nan 0.000 0.432 160 G N 0.550 109.346 108.800 -0.006 0.000 2.526 160 G HA2 -0.147 3.814 3.960 0.001 0.000 0.250 160 G HA3 -0.147 3.814 3.960 0.001 0.000 0.250 160 G C -0.928 173.968 174.900 -0.008 0.000 1.289 160 G CA -1.099 44.000 45.100 -0.002 0.000 0.947 160 G HN 0.197 nan 8.290 nan 0.000 0.517 161 L N 0.998 122.217 121.223 -0.007 0.000 2.367 161 L HA 0.368 4.709 4.340 0.001 0.000 0.275 161 L C 1.359 178.225 176.870 -0.006 0.000 1.129 161 L CA -0.649 54.180 54.840 -0.018 0.000 0.839 161 L CB 0.717 42.760 42.059 -0.028 0.000 1.133 161 L HN 0.508 nan 8.230 nan 0.000 0.453 162 M N 3.099 122.684 119.600 -0.023 0.000 2.163 162 M HA 0.307 4.788 4.480 0.001 0.000 0.305 162 M C -1.906 174.380 176.300 -0.024 0.000 1.166 162 M CA -1.968 53.330 55.300 -0.005 0.000 1.132 162 M CB -0.597 31.972 32.600 -0.052 0.000 1.413 162 M HN 0.250 nan 8.290 nan 0.000 0.478 163 P HA 0.046 nan 4.420 nan 0.000 0.263 163 P C 0.109 177.339 177.300 -0.117 0.000 1.175 163 P CA 0.252 63.343 63.100 -0.015 0.000 0.761 163 P CB 0.145 31.906 31.700 0.102 0.000 0.794 164 G N 1.081 109.768 108.800 -0.188 0.000 2.494 164 G HA2 0.159 4.120 3.960 0.001 0.000 0.270 164 G HA3 0.159 4.120 3.960 0.001 0.000 0.270 164 G C -0.462 174.290 174.900 -0.246 0.000 1.423 164 G CA -0.629 44.287 45.100 -0.306 0.000 1.055 164 G HN 0.778 nan 8.290 nan 0.000 0.536 165 H N -3.263 115.667 119.070 -0.234 0.000 2.770 165 H HA -0.129 4.427 4.556 0.001 0.000 0.309 165 H C -0.840 174.332 175.328 -0.261 0.000 1.206 165 H CA 0.004 55.931 56.048 -0.202 0.000 1.147 165 H CB -1.613 28.201 29.762 0.085 0.000 1.422 165 H HN 0.241 nan 8.280 nan 0.000 0.420 166 V N 1.574 121.173 119.914 -0.524 0.000 2.524 166 V HA 0.330 4.451 4.120 0.001 0.000 0.297 166 V C -0.401 175.342 176.094 -0.586 0.000 1.035 166 V CA -0.790 61.304 62.300 -0.344 0.000 0.867 166 V CB 1.071 32.712 31.823 -0.304 0.000 1.004 166 V HN 0.198 nan 8.190 nan 0.000 0.426 167 Y N 2.869 123.157 120.300 -0.020 0.000 2.446 167 Y HA 0.780 5.330 4.550 0.001 0.000 0.338 167 Y C 0.280 176.120 175.900 -0.100 0.000 1.055 167 Y CA -1.004 57.068 58.100 -0.046 0.000 1.101 167 Y CB 1.410 39.847 38.460 -0.038 0.000 1.221 167 Y HN 0.530 nan 8.280 nan 0.000 0.460 168 R N 1.624 122.136 120.500 0.020 0.000 2.294 168 R HA 0.796 5.137 4.340 0.001 0.000 0.319 168 R C -1.132 175.093 176.300 -0.125 0.000 0.984 168 R CA -0.336 55.728 56.100 -0.060 0.000 0.861 168 R CB 0.560 30.844 30.300 -0.028 0.000 1.104 168 R HN 0.830 nan 8.270 nan 0.000 0.451 169 A N 4.382 127.030 122.820 -0.287 0.000 2.322 169 A HA 0.611 4.931 4.320 0.001 0.000 0.327 169 A C -1.009 176.492 177.584 -0.138 0.000 1.134 169 A CA -0.853 50.967 52.037 -0.360 0.000 0.831 169 A CB 0.998 19.501 19.000 -0.828 0.000 1.288 169 A HN 0.661 nan 8.150 nan 0.000 0.472 170 L N 1.291 122.542 121.223 0.047 0.000 2.276 170 L HA 0.248 4.589 4.340 0.001 0.000 0.286 170 L C -0.618 176.517 176.870 0.440 0.000 1.061 170 L CA -0.364 54.600 54.840 0.206 0.000 0.807 170 L CB 0.652 42.773 42.059 0.103 0.000 1.177 170 L HN 0.766 nan 8.230 nan 0.000 0.429 171 Y N 6.417 126.912 120.300 0.325 0.000 2.442 171 Y HA 0.162 4.713 4.550 0.001 0.000 0.330 171 Y C -1.758 174.060 175.900 -0.136 0.000 1.129 171 Y CA -1.658 56.501 58.100 0.097 0.000 1.365 171 Y CB 0.737 39.221 38.460 0.038 0.000 1.233 171 Y HN 0.355 nan 8.280 nan 0.000 0.529 172 P HA 0.045 nan 4.420 nan 0.000 0.267 172 P C -0.917 176.239 177.300 -0.241 0.000 1.205 172 P CA 0.022 62.806 63.100 -0.527 0.000 0.765 172 P CB 0.783 31.880 31.700 -1.005 0.000 0.828 173 C N 6.151 125.367 119.300 -0.141 0.000 3.280 173 C HA 0.267 4.727 4.460 0.001 0.000 0.334 173 C C -1.758 173.184 174.990 -0.080 0.000 0.977 173 C CA -1.246 57.701 59.018 -0.118 0.000 1.264 173 C CB -0.109 27.496 27.740 -0.225 0.000 1.688 173 C HN 0.362 nan 8.230 nan 0.000 0.592 174 P HA -0.152 nan 4.420 nan 0.000 0.216 174 P C 1.662 178.937 177.300 -0.041 0.000 1.150 174 P CA 1.062 64.141 63.100 -0.034 0.000 0.843 174 P CB 0.082 31.769 31.700 -0.022 0.000 0.787 175 L N -1.379 119.799 121.223 -0.075 0.000 2.357 175 L HA -0.172 4.169 4.340 0.001 0.000 0.220 175 L C 0.836 177.535 176.870 -0.285 0.000 1.123 175 L CA 2.067 56.817 54.840 -0.151 0.000 0.782 175 L CB -0.921 41.035 42.059 -0.173 0.000 0.910 175 L HN 0.169 nan 8.230 nan 0.000 0.442 176 H N -1.572 117.500 119.070 0.003 0.000 2.637 176 H HA 0.415 4.972 4.556 0.001 0.000 0.245 176 H C 1.412 176.724 175.328 -0.028 0.000 1.190 176 H CA 0.272 56.312 56.048 -0.015 0.000 0.934 176 H CB 0.323 30.063 29.762 -0.037 0.000 1.950 176 H HN 0.228 nan 8.280 nan 0.000 0.614 177 G N 0.947 109.785 108.800 0.063 0.000 2.284 177 G HA2 -0.271 3.689 3.960 0.001 0.000 0.247 177 G HA3 -0.271 3.689 3.960 0.001 0.000 0.247 177 G C 0.318 175.229 174.900 0.018 0.000 1.012 177 G CA 0.032 45.152 45.100 0.033 0.000 0.618 177 G HN 0.259 nan 8.290 nan 0.000 0.521 178 I N 3.219 123.797 120.570 0.013 0.000 2.347 178 I HA 0.384 4.554 4.170 0.001 0.000 0.294 178 I C 1.316 177.411 176.117 -0.037 0.000 1.090 178 I CA -0.066 61.231 61.300 -0.006 0.000 1.314 178 I CB 0.142 38.139 38.000 -0.005 0.000 1.423 178 I HN 0.442 nan 8.210 nan 0.000 0.503 179 S N 4.774 120.461 115.700 -0.022 0.000 2.655 179 S HA 0.270 4.740 4.470 0.001 0.000 0.265 179 S C 0.941 175.515 174.600 -0.044 0.000 1.240 179 S CA -0.485 57.700 58.200 -0.025 0.000 0.986 179 S CB 1.645 64.848 63.200 0.005 0.000 0.985 179 S HN 0.596 nan 8.310 nan 0.000 0.562 180 E N 0.152 120.339 120.200 -0.021 0.000 2.150 180 E HA -0.120 4.230 4.350 0.001 0.000 0.193 180 E C 1.078 177.758 176.600 0.133 0.000 0.985 180 E CA 1.123 57.542 56.400 0.031 0.000 0.814 180 E CB -0.098 29.677 29.700 0.126 0.000 0.752 180 E HN 0.625 nan 8.360 nan 0.000 0.466 181 D N 0.786 121.243 120.400 0.095 0.000 2.117 181 D HA -0.138 4.502 4.640 0.001 0.000 0.198 181 D C 1.438 177.796 176.300 0.097 0.000 0.982 181 D CA 0.890 54.952 54.000 0.104 0.000 0.828 181 D CB -0.193 40.652 40.800 0.076 0.000 0.967 181 D HN 0.116 nan 8.370 nan 0.000 0.464 182 D N 0.524 120.962 120.400 0.063 0.000 2.117 182 D HA -0.111 4.529 4.640 0.001 0.000 0.197 182 D C 2.013 178.352 176.300 0.066 0.000 0.987 182 D CA 1.232 55.264 54.000 0.053 0.000 0.829 182 D CB -0.292 40.526 40.800 0.030 0.000 0.961 182 D HN 0.137 nan 8.370 nan 0.000 0.460 183 A N 1.410 124.273 122.820 0.071 0.000 1.865 183 A HA -0.167 4.154 4.320 0.001 0.000 0.217 183 A C 2.226 179.929 177.584 0.199 0.000 1.191 183 A CA 1.016 53.133 52.037 0.133 0.000 0.623 183 A CB -0.578 18.433 19.000 0.017 0.000 0.826 183 A HN 0.113 nan 8.150 nan 0.000 0.444 184 I N 0.026 120.737 120.570 0.235 0.000 2.226 184 I HA -0.243 3.928 4.170 0.001 0.000 0.245 184 I C 2.940 179.047 176.117 -0.015 0.000 1.100 184 I CA 1.429 62.791 61.300 0.103 0.000 1.374 184 I CB -1.650 36.428 38.000 0.130 0.000 1.057 184 I HN 0.376 nan 8.210 nan 0.000 0.413 185 A N 1.173 124.047 122.820 0.090 0.000 1.908 185 A HA -0.229 4.091 4.320 0.001 0.000 0.218 185 A C 2.541 180.137 177.584 0.020 0.000 1.181 185 A CA 2.408 54.514 52.037 0.114 0.000 0.627 185 A CB -0.923 18.137 19.000 0.101 0.000 0.818 185 A HN 0.564 nan 8.150 nan 0.000 0.445 186 S N 0.060 115.753 115.700 -0.012 0.000 2.419 186 S HA -0.144 4.326 4.470 0.001 0.000 0.235 186 S C 1.798 176.291 174.600 -0.178 0.000 1.019 186 S CA 1.556 59.721 58.200 -0.059 0.000 0.982 186 S CB -0.757 62.423 63.200 -0.035 0.000 0.789 186 S HN 0.518 nan 8.310 nan 0.000 0.490 187 I N 0.865 121.262 120.570 -0.287 0.000 2.406 187 I HA -0.082 4.088 4.170 0.001 0.000 0.249 187 I C 2.759 178.404 176.117 -0.787 0.000 1.122 187 I CA 1.102 62.059 61.300 -0.571 0.000 1.431 187 I CB -0.546 37.098 38.000 -0.593 0.000 1.087 187 I HN 0.311 nan 8.210 nan 0.000 0.424 188 H N 0.820 119.684 119.070 -0.344 0.000 2.353 188 H HA -0.127 4.430 4.556 0.001 0.000 0.300 188 H C 2.276 177.537 175.328 -0.112 0.000 1.090 188 H CA 1.317 57.265 56.048 -0.167 0.000 1.327 188 H CB -0.353 29.414 29.762 0.008 0.000 1.383 188 H HN 0.260 nan 8.280 nan 0.000 0.508 189 R N 0.749 121.252 120.500 0.005 0.000 2.096 189 R HA -0.136 4.204 4.340 0.001 0.000 0.240 189 R C 2.388 178.663 176.300 -0.041 0.000 1.139 189 R CA 1.621 57.720 56.100 -0.001 0.000 0.952 189 R CB -0.343 29.950 30.300 -0.012 0.000 0.854 189 R HN 0.212 nan 8.270 nan 0.000 0.436 190 I N -0.067 120.415 120.570 -0.146 0.000 2.226 190 I HA -0.302 3.868 4.170 0.001 0.000 0.245 190 I C 2.027 178.101 176.117 -0.072 0.000 1.100 190 I CA 1.490 62.696 61.300 -0.157 0.000 1.374 190 I CB -0.314 37.526 38.000 -0.267 0.000 1.057 190 I HN 0.223 nan 8.210 nan 0.000 0.413 191 F N 0.762 120.643 119.950 -0.115 0.000 2.134 191 F HA -0.277 4.250 4.527 0.001 0.000 0.299 191 F C 2.601 178.343 175.800 -0.095 0.000 1.097 191 F CA 0.867 58.788 58.000 -0.131 0.000 1.264 191 F CB -0.175 38.764 39.000 -0.101 0.000 1.001 191 F HN 0.007 nan 8.300 nan 0.000 0.479 192 K N 0.486 120.973 120.400 0.145 0.000 2.186 192 K HA -0.038 4.283 4.320 0.001 0.000 0.202 192 K C 1.351 177.970 176.600 0.032 0.000 1.052 192 K CA 1.171 57.502 56.287 0.072 0.000 0.965 192 K CB -0.205 32.336 32.500 0.068 0.000 0.746 192 K HN 0.091 nan 8.250 nan 0.000 0.457 193 N N -0.199 118.512 118.700 0.019 0.000 2.436 193 N HA -0.003 4.737 4.740 0.001 0.000 0.178 193 N C 0.448 175.960 175.510 0.003 0.000 1.026 193 N CA 1.040 54.098 53.050 0.013 0.000 0.880 193 N CB 0.409 38.908 38.487 0.020 0.000 1.061 193 N HN 0.214 nan 8.380 nan 0.000 0.434 194 D N -0.273 120.104 120.400 -0.038 0.000 2.469 194 D HA 0.229 4.869 4.640 0.001 0.000 0.240 194 D C -0.175 175.985 176.300 -0.233 0.000 1.087 194 D CA 0.281 54.245 54.000 -0.061 0.000 0.876 194 D CB 1.560 42.395 40.800 0.058 0.000 1.160 194 D HN 0.049 nan 8.370 nan 0.000 0.497 195 A N 1.024 123.637 122.820 -0.346 0.000 2.497 195 A HA 0.617 4.938 4.320 0.001 0.000 0.280 195 A C -0.522 176.972 177.584 -0.150 0.000 1.065 195 A CA -0.489 51.322 52.037 -0.377 0.000 0.781 195 A CB 1.191 19.650 19.000 -0.901 0.000 1.289 195 A HN 0.056 nan 8.150 nan 0.000 0.415 196 A N 3.946 126.688 122.820 -0.130 0.000 2.483 196 A HA 0.568 4.888 4.320 0.001 0.000 0.238 196 A C -1.238 176.169 177.584 -0.295 0.000 1.070 196 A CA -0.772 51.161 52.037 -0.173 0.000 0.770 196 A CB -0.236 18.673 19.000 -0.151 0.000 1.008 196 A HN 0.543 nan 8.150 nan 0.000 0.497 197 P HA -0.250 nan 4.420 nan 0.000 0.216 197 P C 1.215 178.311 177.300 -0.340 0.000 1.154 197 P CA 1.824 64.395 63.100 -0.882 0.000 0.865 197 P CB 0.066 30.929 31.700 -1.394 0.000 0.789 198 E N -1.049 119.009 120.200 -0.236 0.000 2.515 198 E HA -0.158 4.193 4.350 0.001 0.000 0.201 198 E C 0.494 177.040 176.600 -0.090 0.000 1.071 198 E CA 1.020 57.347 56.400 -0.121 0.000 0.880 198 E CB -0.650 28.995 29.700 -0.093 0.000 0.828 198 E HN 0.295 nan 8.360 nan 0.000 0.540 199 D N 0.444 120.784 120.400 -0.100 0.000 2.433 199 D HA 0.175 4.816 4.640 0.001 0.000 0.211 199 D C -0.112 176.172 176.300 -0.026 0.000 1.114 199 D CA -0.194 53.766 54.000 -0.066 0.000 0.837 199 D CB 0.695 41.444 40.800 -0.086 0.000 0.984 199 D HN 0.127 nan 8.370 nan 0.000 0.505 200 I N 1.561 122.119 120.570 -0.020 0.000 2.328 200 I HA 0.225 4.395 4.170 0.001 0.000 0.287 200 I C 1.296 177.442 176.117 0.048 0.000 1.012 200 I CA -0.375 60.954 61.300 0.049 0.000 1.195 200 I CB 1.254 39.318 38.000 0.107 0.000 1.350 200 I HN -0.198 nan 8.210 nan 0.000 0.464 201 A N 5.457 128.314 122.820 0.062 0.000 1.930 201 A HA 0.536 4.856 4.320 0.001 0.000 0.215 201 A C 1.012 178.630 177.584 0.057 0.000 1.176 201 A CA 1.100 53.165 52.037 0.045 0.000 0.632 201 A CB 0.201 19.224 19.000 0.038 0.000 0.819 201 A HN 0.774 nan 8.150 nan 0.000 0.445 202 A N -1.533 121.338 122.820 0.085 0.000 2.610 202 A HA 0.666 4.986 4.320 0.001 0.000 0.291 202 A C -1.378 176.273 177.584 0.112 0.000 1.086 202 A CA -0.464 51.626 52.037 0.088 0.000 0.677 202 A CB 0.566 19.608 19.000 0.069 0.000 1.278 202 A HN 0.219 nan 8.150 nan 0.000 0.414 203 I N 1.503 122.145 120.570 0.120 0.000 2.410 203 I HA 0.396 4.566 4.170 0.001 0.000 0.286 203 I C -0.814 175.410 176.117 0.179 0.000 1.009 203 I CA -0.856 60.536 61.300 0.153 0.000 1.111 203 I CB 1.821 39.931 38.000 0.184 0.000 1.262 203 I HN 0.366 nan 8.210 nan 0.000 0.443 204 V N 7.594 127.612 119.914 0.173 0.000 2.439 204 V HA 0.534 4.654 4.120 0.001 0.000 0.282 204 V C -0.077 176.214 176.094 0.328 0.000 1.039 204 V CA -0.520 61.855 62.300 0.125 0.000 0.913 204 V CB 1.900 33.650 31.823 -0.121 0.000 0.983 204 V HN 0.578 nan 8.190 nan 0.000 0.460 205 I N 2.622 123.376 120.570 0.306 0.000 2.842 205 I HA 0.443 4.614 4.170 0.001 0.000 0.297 205 I C -0.820 175.478 176.117 0.302 0.000 1.380 205 I CA -0.480 61.038 61.300 0.365 0.000 1.018 205 I CB 2.720 40.848 38.000 0.212 0.000 1.311 205 I HN 0.654 nan 8.210 nan 0.000 0.439 206 E N 7.644 128.032 120.200 0.313 0.000 2.167 206 E HA 0.255 4.606 4.350 0.001 0.000 0.284 206 E C -1.972 174.762 176.600 0.222 0.000 1.016 206 E CA -1.543 54.989 56.400 0.220 0.000 0.817 206 E CB 1.370 31.138 29.700 0.113 0.000 1.080 206 E HN 0.381 nan 8.360 nan 0.000 0.397 207 P HA -0.136 nan 4.420 nan 0.000 0.218 207 P C -0.316 177.082 177.300 0.163 0.000 1.148 207 P CA 0.942 64.134 63.100 0.153 0.000 0.822 207 P CB 0.363 32.132 31.700 0.115 0.000 0.784 208 V N -0.094 119.874 119.914 0.090 0.000 2.532 208 V HA 0.154 4.274 4.120 0.001 0.000 0.294 208 V C -0.220 175.833 176.094 -0.068 0.000 1.036 208 V CA -0.831 61.476 62.300 0.013 0.000 0.876 208 V CB 1.502 33.255 31.823 -0.117 0.000 1.012 208 V HN -0.087 nan 8.190 nan 0.000 0.432 209 Q N 2.126 121.864 119.800 -0.104 0.000 2.300 209 Q HA 0.265 4.606 4.340 0.001 0.000 0.280 209 Q C 1.156 177.123 176.000 -0.056 0.000 1.033 209 Q CA 0.663 56.378 55.803 -0.148 0.000 0.903 209 Q CB 1.670 30.226 28.738 -0.303 0.000 1.195 209 Q HN 0.926 nan 8.270 nan 0.000 0.386 210 G N 0.766 109.561 108.800 -0.008 0.000 2.664 210 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 210 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 210 G C 1.247 176.256 174.900 0.181 0.000 1.243 210 G CA 0.511 45.696 45.100 0.141 0.000 0.859 210 G HN 0.590 nan 8.290 nan 0.000 0.574 211 S N 0.700 116.412 115.700 0.020 0.000 2.419 211 S HA -0.012 4.458 4.470 0.001 0.000 0.235 211 S C 2.366 176.953 174.600 -0.021 0.000 1.019 211 S CA 1.845 60.008 58.200 -0.061 0.000 0.982 211 S CB -0.717 62.365 63.200 -0.196 0.000 0.789 211 S HN 0.479 nan 8.310 nan 0.000 0.490 212 G N -0.352 108.452 108.800 0.007 0.000 2.509 212 G HA2 0.295 4.255 3.960 0.001 0.000 0.218 212 G HA3 0.295 4.255 3.960 0.001 0.000 0.218 212 G C 0.987 175.918 174.900 0.052 0.000 1.124 212 G CA 0.565 45.680 45.100 0.025 0.000 0.776 212 G HN 1.303 nan 8.290 nan 0.000 0.547 213 G N -1.591 107.176 108.800 -0.055 0.000 2.155 213 G HA2 -0.048 3.912 3.960 0.001 0.000 0.130 213 G HA3 -0.048 3.912 3.960 0.001 0.000 0.130 213 G C 0.369 175.009 174.900 -0.433 0.000 1.027 213 G CA -0.150 44.769 45.100 -0.302 0.000 0.705 213 G HN 0.644 nan 8.290 nan 0.000 0.496 214 F N -1.200 118.511 119.950 -0.399 0.000 3.039 214 F HA -0.179 4.349 4.527 0.001 0.000 0.287 214 F C 0.423 176.037 175.800 -0.310 0.000 0.956 214 F CA 0.037 57.860 58.000 -0.295 0.000 0.971 214 F CB -2.415 36.447 39.000 -0.230 0.000 0.943 214 F HN 0.486 nan 8.300 nan 0.000 0.766 215 Y N -0.268 120.100 120.300 0.113 0.000 2.350 215 Y HA 0.596 5.147 4.550 0.001 0.000 0.340 215 Y C 0.671 176.662 175.900 0.151 0.000 1.006 215 Y CA -0.456 57.716 58.100 0.120 0.000 1.166 215 Y CB 0.945 39.480 38.460 0.126 0.000 1.168 215 Y HN 0.299 nan 8.280 nan 0.000 0.502 216 A N 2.587 125.573 122.820 0.276 0.000 2.310 216 A HA 0.501 4.821 4.320 0.001 0.000 0.299 216 A C 0.036 177.733 177.584 0.189 0.000 1.147 216 A CA -0.607 51.549 52.037 0.199 0.000 0.818 216 A CB 0.829 19.892 19.000 0.105 0.000 1.096 216 A HN 0.628 nan 8.150 nan 0.000 0.495 217 S N 1.238 117.029 115.700 0.152 0.000 2.586 217 S HA 0.499 4.970 4.470 0.001 0.000 0.274 217 S C 0.567 175.213 174.600 0.078 0.000 1.281 217 S CA 0.040 58.259 58.200 0.031 0.000 1.035 217 S CB 0.337 63.567 63.200 0.050 0.000 0.962 217 S HN 1.545 nan 8.310 nan 0.000 0.512 218 S N 4.083 119.833 115.700 0.083 0.000 2.632 218 S HA 0.475 4.945 4.470 0.001 0.000 0.271 218 S C -2.089 172.578 174.600 0.111 0.000 1.260 218 S CA -1.139 57.116 58.200 0.091 0.000 1.010 218 S CB 0.818 64.067 63.200 0.081 0.000 0.965 218 S HN 0.548 nan 8.310 nan 0.000 0.534 219 P HA -0.044 nan 4.420 nan 0.000 0.215 219 P C 1.614 178.940 177.300 0.044 0.000 1.153 219 P CA 1.960 65.091 63.100 0.051 0.000 0.853 219 P CB -0.211 31.512 31.700 0.038 0.000 0.788 220 A N -0.936 121.919 122.820 0.058 0.000 1.883 220 A HA -0.230 4.091 4.320 0.001 0.000 0.217 220 A C 2.146 179.760 177.584 0.049 0.000 1.186 220 A CA 1.634 53.701 52.037 0.050 0.000 0.624 220 A CB -1.878 17.160 19.000 0.063 0.000 0.822 220 A HN 0.171 nan 8.150 nan 0.000 0.444 221 F N -0.305 119.629 119.950 -0.027 0.000 2.102 221 F HA -0.163 4.365 4.527 0.001 0.000 0.298 221 F C 2.116 177.889 175.800 -0.045 0.000 1.105 221 F CA 2.265 60.236 58.000 -0.048 0.000 1.239 221 F CB -0.299 38.641 39.000 -0.100 0.000 0.991 221 F HN 0.241 nan 8.300 nan 0.000 0.474 222 M N 0.628 120.129 119.600 -0.165 0.000 2.213 222 M HA -0.190 4.291 4.480 0.001 0.000 0.263 222 M C 2.053 178.232 176.300 -0.202 0.000 1.062 222 M CA 1.664 56.836 55.300 -0.215 0.000 1.105 222 M CB -0.587 32.003 32.600 -0.016 0.000 1.385 222 M HN 0.303 nan 8.290 nan 0.000 0.417 223 Q N -0.944 118.777 119.800 -0.132 0.000 2.083 223 Q HA -0.098 4.243 4.340 0.001 0.000 0.198 223 Q C 2.096 178.025 176.000 -0.118 0.000 0.969 223 Q CA 1.401 57.152 55.803 -0.087 0.000 0.838 223 Q CB -0.073 28.642 28.738 -0.039 0.000 0.900 223 Q HN 0.512 nan 8.270 nan 0.000 0.436 224 R N -0.020 120.374 120.500 -0.177 0.000 2.115 224 R HA -0.114 4.226 4.340 0.001 0.000 0.230 224 R C 2.122 178.302 176.300 -0.199 0.000 1.111 224 R CA 0.739 56.746 56.100 -0.154 0.000 0.976 224 R CB -0.246 29.967 30.300 -0.144 0.000 0.870 224 R HN 0.154 nan 8.270 nan 0.000 0.445 225 L N 1.069 122.072 121.223 -0.368 0.000 2.056 225 L HA -0.095 4.245 4.340 0.001 0.000 0.207 225 L C 2.354 179.160 176.870 -0.107 0.000 1.078 225 L CA 1.705 56.371 54.840 -0.289 0.000 0.749 225 L CB -0.465 41.326 42.059 -0.447 0.000 0.901 225 L HN -0.085 nan 8.230 nan 0.000 0.433 226 R N 0.256 120.698 120.500 -0.098 0.000 2.080 226 R HA -0.106 4.234 4.340 0.001 0.000 0.236 226 R C 2.169 178.462 176.300 -0.013 0.000 1.137 226 R CA 1.958 58.039 56.100 -0.032 0.000 0.943 226 R CB -1.044 29.242 30.300 -0.024 0.000 0.846 226 R HN 0.440 nan 8.270 nan 0.000 0.431 227 A N 0.711 123.518 122.820 -0.022 0.000 1.908 227 A HA -0.143 4.178 4.320 0.001 0.000 0.218 227 A C 2.313 179.908 177.584 0.018 0.000 1.181 227 A CA 1.604 53.638 52.037 -0.005 0.000 0.627 227 A CB -0.803 18.194 19.000 -0.006 0.000 0.818 227 A HN 0.464 nan 8.150 nan 0.000 0.445 228 L N -0.599 120.651 121.223 0.046 0.000 2.046 228 L HA -0.222 4.118 4.340 0.001 0.000 0.208 228 L C 2.470 179.449 176.870 0.181 0.000 1.077 228 L CA 2.061 56.986 54.840 0.142 0.000 0.747 228 L CB -0.370 41.773 42.059 0.139 0.000 0.896 228 L HN 0.490 nan 8.230 nan 0.000 0.432 229 C N 0.003 119.374 119.300 0.119 0.000 2.446 229 C HA -0.119 4.341 4.460 0.001 0.000 0.277 229 C C 2.310 177.336 174.990 0.060 0.000 1.275 229 C CA 0.485 59.575 59.018 0.120 0.000 1.727 229 C CB -1.007 26.781 27.740 0.081 0.000 2.010 229 C HN 0.595 nan 8.230 nan 0.000 0.486 230 D N 0.589 120.999 120.400 0.017 0.000 2.123 230 D HA -0.168 4.473 4.640 0.001 0.000 0.196 230 D C 2.077 178.338 176.300 -0.065 0.000 0.992 230 D CA 1.278 55.265 54.000 -0.022 0.000 0.833 230 D CB -0.583 40.203 40.800 -0.023 0.000 0.954 230 D HN 0.632 nan 8.370 nan 0.000 0.455 231 E N -0.375 119.759 120.200 -0.110 0.000 2.204 231 E HA -0.175 4.176 4.350 0.001 0.000 0.195 231 E C 0.944 177.267 176.600 -0.462 0.000 0.990 231 E CA 0.879 57.106 56.400 -0.288 0.000 0.821 231 E CB 0.171 29.653 29.700 -0.363 0.000 0.750 231 E HN 0.416 nan 8.360 nan 0.000 0.477 232 H N -1.801 117.248 119.070 -0.036 0.000 2.672 232 H HA 0.211 4.767 4.556 0.001 0.000 0.277 232 H C 0.913 176.199 175.328 -0.070 0.000 1.074 232 H CA 0.598 56.595 56.048 -0.085 0.000 1.173 232 H CB 1.341 31.005 29.762 -0.164 0.000 1.558 232 H HN 0.309 nan 8.280 nan 0.000 0.539 233 G N 1.894 110.706 108.800 0.021 0.000 2.198 233 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 233 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 233 G C 0.168 175.079 174.900 0.019 0.000 1.025 233 G CA 0.156 45.258 45.100 0.002 0.000 0.769 233 G HN 0.353 nan 8.290 nan 0.000 0.507 234 I N 1.192 121.794 120.570 0.053 0.000 2.365 234 I HA 0.300 4.470 4.170 0.001 0.000 0.291 234 I C 0.957 177.101 176.117 0.046 0.000 1.004 234 I CA -0.934 60.404 61.300 0.064 0.000 1.311 234 I CB 1.003 39.077 38.000 0.122 0.000 1.401 234 I HN -0.014 nan 8.210 nan 0.000 0.491 235 M N 6.647 126.267 119.600 0.033 0.000 2.219 235 M HA 0.147 4.627 4.480 0.001 0.000 0.353 235 M C -0.480 175.847 176.300 0.046 0.000 1.304 235 M CA -0.508 54.803 55.300 0.019 0.000 1.115 235 M CB 0.477 33.081 32.600 0.008 0.000 1.664 235 M HN 0.296 nan 8.290 nan 0.000 0.459 236 L N 6.222 127.469 121.223 0.040 0.000 2.255 236 L HA 0.490 4.831 4.340 0.001 0.000 0.289 236 L C -0.862 176.046 176.870 0.063 0.000 1.046 236 L CA 0.163 55.042 54.840 0.065 0.000 0.816 236 L CB 0.109 42.202 42.059 0.056 0.000 1.197 236 L HN 0.552 nan 8.230 nan 0.000 0.427 237 I N 5.390 126.007 120.570 0.078 0.000 2.336 237 I HA 0.523 4.693 4.170 0.001 0.000 0.292 237 I C 0.184 176.359 176.117 0.097 0.000 0.991 237 I CA -0.633 60.709 61.300 0.069 0.000 1.227 237 I CB 1.569 39.597 38.000 0.048 0.000 1.366 237 I HN 0.767 nan 8.210 nan 0.000 0.466 238 A N 4.900 127.778 122.820 0.097 0.000 2.258 238 A HA 0.313 4.633 4.320 0.001 0.000 0.316 238 A C -0.507 177.166 177.584 0.147 0.000 1.279 238 A CA -0.507 51.607 52.037 0.127 0.000 0.876 238 A CB 0.529 19.598 19.000 0.115 0.000 1.170 238 A HN 0.676 nan 8.150 nan 0.000 0.520 239 D N 2.674 123.185 120.400 0.184 0.000 2.441 239 D HA 0.142 4.783 4.640 0.001 0.000 0.221 239 D C 0.176 176.598 176.300 0.203 0.000 1.156 239 D CA 0.127 54.250 54.000 0.206 0.000 0.896 239 D CB 0.527 41.513 40.800 0.311 0.000 1.028 239 D HN 0.583 nan 8.370 nan 0.000 0.509 240 E N 2.658 122.994 120.200 0.227 0.000 2.496 240 E HA 0.045 4.395 4.350 0.001 0.000 0.202 240 E C 1.652 178.370 176.600 0.197 0.000 1.021 240 E CA -0.156 56.385 56.400 0.235 0.000 1.015 240 E CB 1.028 30.976 29.700 0.412 0.000 1.102 240 E HN 0.312 nan 8.360 nan 0.000 0.452 241 V N 1.030 121.047 119.914 0.172 0.000 2.282 241 V HA -0.328 3.792 4.120 0.001 0.000 0.249 241 V C 2.398 178.544 176.094 0.087 0.000 1.057 241 V CA 2.312 64.694 62.300 0.138 0.000 1.032 241 V CB -0.223 31.675 31.823 0.124 0.000 0.645 241 V HN 0.347 nan 8.190 nan 0.000 0.447 242 Q N -0.519 119.316 119.800 0.059 0.000 2.287 242 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 242 Q C 2.319 178.286 176.000 -0.055 0.000 0.946 242 Q CA 1.078 56.884 55.803 0.004 0.000 0.868 242 Q CB 0.042 28.779 28.738 -0.001 0.000 0.967 242 Q HN 0.703 nan 8.270 nan 0.000 0.516 243 S N -0.421 115.245 115.700 -0.057 0.000 2.474 243 S HA 0.066 4.537 4.470 0.001 0.000 0.235 243 S C 1.059 175.594 174.600 -0.109 0.000 0.997 243 S CA 0.302 58.442 58.200 -0.099 0.000 0.949 243 S CB -0.326 62.839 63.200 -0.058 0.000 0.766 243 S HN 0.402 nan 8.310 nan 0.000 0.517 244 G N -0.105 108.639 108.800 -0.093 0.000 2.588 244 G HA2 0.484 4.444 3.960 0.001 0.000 0.278 244 G HA3 0.484 4.444 3.960 0.001 0.000 0.278 244 G C 0.537 175.188 174.900 -0.415 0.000 1.307 244 G CA -0.414 44.494 45.100 -0.320 0.000 1.016 244 G HN 1.394 nan 8.290 nan 0.000 0.503 245 A N -2.149 120.228 122.820 -0.738 0.000 2.846 245 A HA 0.291 4.612 4.320 0.001 0.000 0.287 245 A C 2.036 179.314 177.584 -0.511 0.000 1.469 245 A CA 1.648 53.320 52.037 -0.608 0.000 0.757 245 A CB -1.505 17.314 19.000 -0.302 0.000 1.033 245 A HN 2.998 nan 8.150 nan 0.000 0.516 246 G N -1.525 106.971 108.800 -0.507 0.000 2.189 246 G HA2 -0.375 3.585 3.960 0.001 0.000 0.267 246 G HA3 -0.375 3.585 3.960 0.001 0.000 0.267 246 G C 0.850 175.741 174.900 -0.014 0.000 0.975 246 G CA 1.434 46.412 45.100 -0.204 0.000 0.644 246 G HN 1.604 nan 8.290 nan 0.000 0.537 247 R N 0.917 121.374 120.500 -0.072 0.000 2.120 247 R HA -0.019 4.321 4.340 0.001 0.000 0.234 247 R C 2.808 179.072 176.300 -0.061 0.000 1.123 247 R CA 2.550 58.620 56.100 -0.050 0.000 0.975 247 R CB -0.624 29.621 30.300 -0.092 0.000 0.866 247 R HN 0.683 nan 8.270 nan 0.000 0.446 248 T N -4.139 110.367 114.554 -0.078 0.000 3.169 248 T HA 0.305 4.655 4.350 0.001 0.000 0.250 248 T C 1.224 175.907 174.700 -0.028 0.000 1.111 248 T CA 0.387 62.450 62.100 -0.061 0.000 1.010 248 T CB 0.585 69.416 68.868 -0.061 0.000 0.984 248 T HN 0.366 nan 8.240 nan 0.000 0.537 249 G N 0.989 109.781 108.800 -0.014 0.000 2.278 249 G HA2 -0.144 3.817 3.960 0.001 0.000 0.210 249 G HA3 -0.144 3.817 3.960 0.001 0.000 0.210 249 G C 0.262 175.165 174.900 0.005 0.000 1.000 249 G CA 0.050 45.153 45.100 0.004 0.000 0.635 249 G HN 1.166 nan 8.290 nan 0.000 0.495 250 T N -1.561 112.983 114.554 -0.017 0.000 2.916 250 T HA 0.685 5.036 4.350 0.001 0.000 0.292 250 T C 1.088 175.729 174.700 -0.099 0.000 1.064 250 T CA -0.018 62.067 62.100 -0.025 0.000 1.011 250 T CB 2.147 71.014 68.868 -0.001 0.000 1.152 250 T HN 0.724 nan 8.240 nan 0.000 0.510 251 L N -0.126 121.014 121.223 -0.138 0.000 2.012 251 L HA 0.290 4.630 4.340 0.001 0.000 0.210 251 L C -0.155 176.379 176.870 -0.560 0.000 1.073 251 L CA 1.737 56.362 54.840 -0.358 0.000 0.748 251 L CB -0.655 41.243 42.059 -0.269 0.000 0.891 251 L HN 0.708 nan 8.230 nan 0.000 0.431 252 F N -2.102 117.788 119.950 -0.100 0.000 2.507 252 F HA 0.489 5.016 4.527 0.001 0.000 0.325 252 F C 1.122 176.899 175.800 -0.037 0.000 1.116 252 F CA -0.287 57.675 58.000 -0.064 0.000 0.930 252 F CB 1.273 40.242 39.000 -0.052 0.000 1.146 252 F HN -0.102 nan 8.300 nan 0.000 0.447 253 A N 3.428 126.315 122.820 0.111 0.000 1.948 253 A HA -0.177 4.144 4.320 0.001 0.000 0.220 253 A C 2.187 179.827 177.584 0.094 0.000 1.177 253 A CA 1.545 53.624 52.037 0.070 0.000 0.636 253 A CB -0.448 18.580 19.000 0.047 0.000 0.815 253 A HN 0.747 nan 8.150 nan 0.000 0.449 254 M N -0.193 119.487 119.600 0.132 0.000 2.195 254 M HA -0.192 4.288 4.480 0.001 0.000 0.260 254 M C 1.788 178.129 176.300 0.068 0.000 1.066 254 M CA 1.523 56.879 55.300 0.094 0.000 1.089 254 M CB -1.475 31.175 32.600 0.085 0.000 1.377 254 M HN 0.575 nan 8.290 nan 0.000 0.411 255 E N -0.057 120.191 120.200 0.079 0.000 2.130 255 E HA -0.234 4.116 4.350 0.001 0.000 0.196 255 E C 1.711 178.331 176.600 0.034 0.000 0.998 255 E CA 1.065 57.493 56.400 0.047 0.000 0.806 255 E CB -0.253 29.479 29.700 0.054 0.000 0.738 255 E HN 0.663 nan 8.360 nan 0.000 0.459 256 Q N -0.619 119.204 119.800 0.038 0.000 2.444 256 Q HA 0.061 4.401 4.340 0.001 0.000 0.206 256 Q C 1.533 177.553 176.000 0.034 0.000 0.948 256 Q CA 0.217 56.038 55.803 0.031 0.000 0.946 256 Q CB 0.321 29.076 28.738 0.028 0.000 1.027 256 Q HN 0.268 nan 8.270 nan 0.000 0.513 257 M N -1.762 117.860 119.600 0.038 0.000 2.486 257 M HA 0.158 4.638 4.480 0.001 0.000 0.264 257 M C 1.327 177.642 176.300 0.026 0.000 1.125 257 M CA 1.044 56.366 55.300 0.037 0.000 1.144 257 M CB 0.211 32.837 32.600 0.045 0.000 1.353 257 M HN 0.364 nan 8.290 nan 0.000 0.466 258 G N 1.042 109.854 108.800 0.020 0.000 2.176 258 G HA2 -0.177 3.784 3.960 0.001 0.000 0.232 258 G HA3 -0.177 3.784 3.960 0.001 0.000 0.232 258 G C 0.147 175.054 174.900 0.012 0.000 0.986 258 G CA 0.204 45.312 45.100 0.013 0.000 0.643 258 G HN 0.527 nan 8.290 nan 0.000 0.522 259 V N -2.968 116.956 119.914 0.017 0.000 3.159 259 V HA 1.000 5.121 4.120 0.001 0.000 0.308 259 V C 0.045 176.162 176.094 0.037 0.000 1.190 259 V CA -0.654 61.661 62.300 0.025 0.000 1.037 259 V CB 1.547 33.381 31.823 0.018 0.000 1.060 259 V HN 1.812 nan 8.190 nan 0.000 0.437 260 A N 2.500 125.361 122.820 0.068 0.000 2.325 260 A HA 1.029 5.350 4.320 0.001 0.000 0.333 260 A C -2.532 175.133 177.584 0.135 0.000 1.155 260 A CA -1.781 50.316 52.037 0.099 0.000 0.814 260 A CB 1.296 20.376 19.000 0.134 0.000 1.206 260 A HN 0.842 nan 8.150 nan 0.000 0.482 261 P HA 0.352 nan 4.420 nan 0.000 0.287 261 P C -0.614 176.754 177.300 0.113 0.000 1.296 261 P CA -0.295 62.861 63.100 0.094 0.000 0.811 261 P CB 1.250 32.992 31.700 0.070 0.000 1.211 262 D N -0.830 119.592 120.400 0.036 0.000 2.301 262 D HA 0.171 4.811 4.640 0.001 0.000 0.206 262 D C 0.467 176.767 176.300 -0.000 0.000 0.979 262 D CA 1.025 55.001 54.000 -0.041 0.000 0.874 262 D CB 0.415 41.172 40.800 -0.072 0.000 0.968 262 D HN 0.226 nan 8.370 nan 0.000 0.510 263 L N -0.579 120.662 121.223 0.029 0.000 2.466 263 L HA 0.361 4.701 4.340 0.001 0.000 0.258 263 L C -0.733 176.161 176.870 0.040 0.000 0.973 263 L CA -0.393 54.465 54.840 0.031 0.000 0.826 263 L CB 2.874 44.944 42.059 0.018 0.000 1.372 263 L HN -0.369 nan 8.230 nan 0.000 0.409 264 T N 0.057 114.635 114.554 0.040 0.000 2.921 264 T HA 0.560 4.910 4.350 0.001 0.000 0.297 264 T C -0.622 174.146 174.700 0.113 0.000 1.013 264 T CA -0.633 61.502 62.100 0.059 0.000 0.990 264 T CB 1.815 70.650 68.868 -0.054 0.000 1.023 264 T HN 0.670 nan 8.240 nan 0.000 0.447 265 T N 1.096 115.726 114.554 0.127 0.000 2.824 265 T HA 0.837 5.187 4.350 0.001 0.000 0.280 265 T C -0.572 174.248 174.700 0.201 0.000 0.995 265 T CA -0.822 61.307 62.100 0.048 0.000 1.009 265 T CB 0.470 69.350 68.868 0.020 0.000 0.955 265 T HN 0.502 nan 8.240 nan 0.000 0.452 266 F N 0.084 120.107 119.950 0.121 0.000 2.613 266 F HA 0.994 5.522 4.527 0.001 0.000 0.314 266 F C -0.247 175.602 175.800 0.082 0.000 1.075 266 F CA -1.161 56.928 58.000 0.148 0.000 0.945 266 F CB 1.144 40.289 39.000 0.241 0.000 1.310 266 F HN 0.987 nan 8.300 nan 0.000 0.467 267 A N 0.907 123.894 122.820 0.278 0.000 5.767 267 A HA 0.588 4.908 4.320 0.001 0.000 0.190 267 A C 0.193 177.859 177.584 0.136 0.000 0.899 267 A CA -0.204 51.929 52.037 0.161 0.000 0.816 267 A CB -0.417 18.622 19.000 0.064 0.000 2.140 267 A HN 0.890 nan 8.150 nan 0.000 1.042 268 K N -1.101 119.351 120.400 0.086 0.000 1.736 268 K HA -0.280 4.041 4.320 0.001 0.000 0.128 268 K C 1.419 178.055 176.600 0.061 0.000 0.962 268 K CA 2.080 58.402 56.287 0.058 0.000 0.319 268 K CB -1.582 30.942 32.500 0.040 0.000 0.678 268 K HN 0.546 nan 8.250 nan 0.000 0.853 269 S N 0.546 116.271 115.700 0.042 0.000 2.595 269 S HA -0.068 4.402 4.470 0.001 0.000 0.235 269 S C 1.586 176.218 174.600 0.053 0.000 0.974 269 S CA 0.844 59.075 58.200 0.051 0.000 0.942 269 S CB -0.194 63.036 63.200 0.050 0.000 0.766 269 S HN 0.325 nan 8.310 nan 0.000 0.536 270 I N 1.681 122.280 120.570 0.048 0.000 2.361 270 I HA -0.121 4.049 4.170 0.001 0.000 0.251 270 I C 1.837 177.990 176.117 0.061 0.000 1.133 270 I CA 1.099 62.413 61.300 0.023 0.000 1.413 270 I CB -0.234 37.839 38.000 0.120 0.000 1.073 270 I HN 0.240 nan 8.210 nan 0.000 0.424 271 A N -0.668 122.222 122.820 0.116 0.000 2.470 271 A HA 0.523 4.844 4.320 0.001 0.000 0.251 271 A C 1.573 179.302 177.584 0.242 0.000 1.245 271 A CA 0.273 52.403 52.037 0.155 0.000 0.932 271 A CB -0.811 18.306 19.000 0.194 0.000 1.037 271 A HN 0.628 nan 8.150 nan 0.000 0.522 272 G N -0.692 108.212 108.800 0.174 0.000 2.390 272 G HA2 0.145 4.105 3.960 0.001 0.000 0.299 272 G HA3 0.145 4.105 3.960 0.001 0.000 0.299 272 G C 1.288 176.300 174.900 0.187 0.000 1.002 272 G CA 0.982 46.183 45.100 0.169 0.000 0.979 272 G HN 2.113 nan 8.290 nan 0.000 0.513 273 G N -2.776 106.078 108.800 0.089 0.000 2.148 273 G HA2 0.076 4.037 3.960 0.001 0.000 0.157 273 G HA3 0.076 4.037 3.960 0.001 0.000 0.157 273 G C -0.036 174.538 174.900 -0.544 0.000 1.012 273 G CA 0.012 44.997 45.100 -0.193 0.000 0.677 273 G HN 1.167 nan 8.290 nan 0.000 0.506 274 F N -0.145 119.812 119.950 0.012 0.000 2.565 274 F HA 0.591 5.119 4.527 0.001 0.000 0.313 274 F C -2.306 173.502 175.800 0.014 0.000 1.091 274 F CA -2.821 55.186 58.000 0.012 0.000 0.915 274 F CB 1.867 40.879 39.000 0.019 0.000 1.208 274 F HN -0.201 nan 8.300 nan 0.000 0.453 275 P HA 0.206 nan 4.420 nan 0.000 0.258 275 P C -1.134 176.231 177.300 0.107 0.000 1.214 275 P CA 0.459 63.608 63.100 0.082 0.000 0.872 275 P CB 0.229 31.944 31.700 0.023 0.000 0.890 276 L N 3.164 124.448 121.223 0.102 0.000 2.549 276 L HA 0.788 5.129 4.340 0.001 0.000 0.259 276 L C -1.508 175.404 176.870 0.071 0.000 0.934 276 L CA -0.614 54.283 54.840 0.096 0.000 0.865 276 L CB 1.875 44.008 42.059 0.123 0.000 1.352 276 L HN 0.362 nan 8.230 nan 0.000 0.410 277 A N 2.047 124.865 122.820 -0.002 0.000 2.583 277 A HA 1.060 5.380 4.320 0.001 0.000 0.289 277 A C -0.608 176.724 177.584 -0.420 0.000 1.151 277 A CA -0.086 51.862 52.037 -0.149 0.000 0.695 277 A CB 1.548 20.478 19.000 -0.117 0.000 1.290 277 A HN 1.570 nan 8.150 nan 0.000 0.419 278 G N -1.844 106.359 108.800 -0.996 0.000 2.495 278 G HA2 0.624 4.584 3.960 0.001 0.000 0.294 278 G HA3 0.624 4.584 3.960 0.001 0.000 0.294 278 G C -2.078 172.170 174.900 -1.087 0.000 1.397 278 G CA 0.010 44.425 45.100 -1.142 0.000 0.790 278 G HN 1.457 nan 8.290 nan 0.000 0.486 279 V N 0.078 119.711 119.914 -0.468 0.000 2.623 279 V HA 0.723 4.843 4.120 0.001 0.000 0.304 279 V C -0.436 175.704 176.094 0.078 0.000 1.054 279 V CA -0.607 61.604 62.300 -0.148 0.000 0.882 279 V CB 1.925 33.695 31.823 -0.089 0.000 1.002 279 V HN 0.841 nan 8.190 nan 0.000 0.424 280 T N 3.495 118.152 114.554 0.171 0.000 2.809 280 T HA 0.811 5.162 4.350 0.001 0.000 0.284 280 T C 0.162 174.905 174.700 0.071 0.000 0.992 280 T CA -0.240 61.944 62.100 0.140 0.000 0.957 280 T CB 1.572 70.515 68.868 0.126 0.000 0.942 280 T HN 1.125 nan 8.240 nan 0.000 0.439 281 G N 1.530 110.372 108.800 0.070 0.000 2.649 281 G HA2 0.569 4.530 3.960 0.001 0.000 0.290 281 G HA3 0.569 4.530 3.960 0.001 0.000 0.290 281 G C -1.100 173.849 174.900 0.081 0.000 1.426 281 G CA -1.069 44.074 45.100 0.073 0.000 0.794 281 G HN 0.684 nan 8.290 nan 0.000 0.483 282 R N 0.018 120.525 120.500 0.012 0.000 2.474 282 R HA 0.117 4.457 4.340 0.001 0.000 0.290 282 R C 1.761 178.047 176.300 -0.023 0.000 0.918 282 R CA 0.737 56.770 56.100 -0.111 0.000 1.130 282 R CB 0.439 30.512 30.300 -0.378 0.000 0.881 282 R HN 0.682 nan 8.270 nan 0.000 0.416 283 A N 4.838 127.677 122.820 0.033 0.000 1.892 283 A HA -0.241 4.079 4.320 0.001 0.000 0.218 283 A C 1.818 179.402 177.584 -0.000 0.000 1.188 283 A CA 1.886 53.941 52.037 0.030 0.000 0.631 283 A CB -0.421 18.608 19.000 0.049 0.000 0.822 283 A HN 0.925 nan 8.150 nan 0.000 0.447 284 E N 0.189 120.375 120.200 -0.024 0.000 2.208 284 E HA -0.088 4.263 4.350 0.001 0.000 0.193 284 E C 1.893 178.471 176.600 -0.037 0.000 0.988 284 E CA 1.461 57.843 56.400 -0.029 0.000 0.828 284 E CB -0.864 28.812 29.700 -0.039 0.000 0.763 284 E HN 0.355 nan 8.360 nan 0.000 0.478 285 V N 1.691 121.573 119.914 -0.054 0.000 2.283 285 V HA -0.219 3.902 4.120 0.001 0.000 0.243 285 V C 2.641 178.719 176.094 -0.027 0.000 1.039 285 V CA 1.785 64.055 62.300 -0.050 0.000 1.016 285 V CB -0.473 31.309 31.823 -0.069 0.000 0.650 285 V HN 0.211 nan 8.190 nan 0.000 0.449 286 M N -0.230 119.360 119.600 -0.015 0.000 2.202 286 M HA -0.160 4.320 4.480 0.001 0.000 0.262 286 M C 1.480 177.782 176.300 0.003 0.000 1.063 286 M CA 1.483 56.783 55.300 0.001 0.000 1.097 286 M CB -1.165 31.445 32.600 0.017 0.000 1.382 286 M HN 0.317 nan 8.290 nan 0.000 0.413 287 D N -0.032 120.368 120.400 -0.000 0.000 2.340 287 D HA 0.205 4.846 4.640 0.001 0.000 0.220 287 D C 1.715 178.012 176.300 -0.005 0.000 1.039 287 D CA 0.285 54.286 54.000 0.002 0.000 0.866 287 D CB 0.141 40.943 40.800 0.004 0.000 0.913 287 D HN 0.238 nan 8.370 nan 0.000 0.523 288 A N -0.037 122.776 122.820 -0.011 0.000 2.015 288 A HA -0.043 4.277 4.320 0.001 0.000 0.219 288 A C 1.237 178.814 177.584 -0.012 0.000 1.163 288 A CA 0.431 52.460 52.037 -0.014 0.000 0.646 288 A CB 0.010 18.998 19.000 -0.020 0.000 0.806 288 A HN 0.078 nan 8.150 nan 0.000 0.448 289 V N 1.004 120.913 119.914 -0.009 0.000 2.508 289 V HA 0.423 4.544 4.120 0.001 0.000 0.281 289 V C 0.964 177.056 176.094 -0.004 0.000 1.041 289 V CA -0.522 61.773 62.300 -0.008 0.000 1.016 289 V CB 0.266 32.085 31.823 -0.007 0.000 0.984 289 V HN 0.521 nan 8.190 nan 0.000 0.478 290 A N 8.739 131.555 122.820 -0.007 0.000 2.507 290 A HA 0.407 4.727 4.320 0.001 0.000 0.235 290 A C -1.731 175.852 177.584 -0.002 0.000 1.070 290 A CA -0.824 51.210 52.037 -0.005 0.000 0.768 290 A CB -0.385 18.611 19.000 -0.007 0.000 1.011 290 A HN 0.740 nan 8.150 nan 0.000 0.502 291 P HA 0.252 nan 4.420 nan 0.000 0.268 291 P C 0.764 178.063 177.300 -0.001 0.000 1.204 291 P CA 1.266 64.366 63.100 0.001 0.000 0.768 291 P CB 0.879 32.577 31.700 -0.003 0.000 0.842 292 G N 2.365 111.166 108.800 0.003 0.000 2.194 292 G HA2 -0.209 3.752 3.960 0.001 0.000 0.236 292 G HA3 -0.209 3.752 3.960 0.001 0.000 0.236 292 G C 0.961 175.863 174.900 0.003 0.000 0.987 292 G CA 0.081 45.182 45.100 0.001 0.000 0.635 292 G HN 0.786 nan 8.290 nan 0.000 0.520 293 G N -0.230 108.572 108.800 0.003 0.000 3.042 293 G HA2 0.490 4.450 3.960 0.001 0.000 0.212 293 G HA3 0.490 4.450 3.960 0.001 0.000 0.212 293 G C 0.483 175.386 174.900 0.004 0.000 1.166 293 G CA 0.285 45.385 45.100 -0.001 0.000 0.767 293 G HN 0.555 nan 8.290 nan 0.000 0.546 294 L N 0.669 121.901 121.223 0.016 0.000 2.372 294 L HA 0.707 5.048 4.340 0.001 0.000 0.274 294 L C 0.359 177.255 176.870 0.043 0.000 0.988 294 L CA -0.623 54.233 54.840 0.026 0.000 0.833 294 L CB 1.968 44.046 42.059 0.033 0.000 1.236 294 L HN 0.132 nan 8.230 nan 0.000 0.410 295 G N 1.134 109.961 108.800 0.044 0.000 2.846 295 G HA2 0.789 4.749 3.960 0.001 0.000 0.299 295 G HA3 0.789 4.749 3.960 0.001 0.000 0.299 295 G C -0.835 174.106 174.900 0.068 0.000 1.242 295 G CA -0.362 44.775 45.100 0.061 0.000 0.800 295 G HN 0.806 nan 8.290 nan 0.000 0.538 296 G N -1.704 107.138 108.800 0.070 0.000 2.677 296 G HA2 0.442 4.402 3.960 0.001 0.000 0.321 296 G HA3 0.442 4.402 3.960 0.001 0.000 0.321 296 G C 0.459 175.412 174.900 0.087 0.000 1.449 296 G CA 0.552 45.692 45.100 0.067 0.000 1.064 296 G HN 1.046 nan 8.290 nan 0.000 0.627 297 T N 1.865 116.420 114.554 0.000 0.000 2.565 297 T HA -0.288 4.063 4.350 0.001 0.000 0.265 297 T C 1.887 176.672 174.700 0.141 0.000 1.082 297 T CA 2.683 64.764 62.100 -0.032 0.000 1.173 297 T CB -0.262 68.396 68.868 -0.350 0.000 0.864 297 T HN 0.577 nan 8.240 nan 0.000 0.425 298 Y N 1.521 121.938 120.300 0.196 0.000 2.561 298 Y HA 0.523 5.073 4.550 0.001 0.000 0.291 298 Y C 1.615 177.664 175.900 0.248 0.000 1.141 298 Y CA -0.936 57.296 58.100 0.220 0.000 1.303 298 Y CB -1.115 37.415 38.460 0.117 0.000 1.015 298 Y HN 0.206 nan 8.280 nan 0.000 0.547 299 A N 1.035 124.064 122.820 0.348 0.000 2.600 299 A HA 0.238 4.559 4.320 0.001 0.000 0.253 299 A C 1.597 179.398 177.584 0.360 0.000 0.997 299 A CA 0.958 53.169 52.037 0.290 0.000 0.820 299 A CB -0.988 18.162 19.000 0.251 0.000 0.888 299 A HN 1.011 nan 8.150 nan 0.000 0.508 300 G N 2.864 111.790 108.800 0.210 0.000 2.371 300 G HA2 -0.299 3.661 3.960 0.001 0.000 0.299 300 G HA3 -0.299 3.661 3.960 0.001 0.000 0.299 300 G C 0.232 175.352 174.900 0.367 0.000 1.014 300 G CA 0.379 45.554 45.100 0.126 0.000 1.097 300 G HN 1.338 nan 8.290 nan 0.000 0.512 301 N N 0.482 119.361 118.700 0.299 0.000 2.356 301 N HA 0.047 4.787 4.740 0.001 0.000 0.252 301 N C -0.348 175.277 175.510 0.191 0.000 1.241 301 N CA -0.464 52.752 53.050 0.277 0.000 0.861 301 N CB 0.909 39.513 38.487 0.196 0.000 1.075 301 N HN 0.083 nan 8.380 nan 0.000 0.461 302 P HA -0.186 nan 4.420 nan 0.000 0.215 302 P C 1.585 178.875 177.300 -0.017 0.000 1.163 302 P CA 1.128 64.176 63.100 -0.088 0.000 0.894 302 P CB 0.190 31.683 31.700 -0.346 0.000 0.791 303 I N -0.509 120.046 120.570 -0.024 0.000 2.163 303 I HA -0.222 3.949 4.170 0.001 0.000 0.243 303 I C 2.269 178.315 176.117 -0.118 0.000 1.085 303 I CA 1.894 63.154 61.300 -0.068 0.000 1.347 303 I CB -2.048 35.935 38.000 -0.028 0.000 1.044 303 I HN -0.083 nan 8.210 nan 0.000 0.408 304 A N 0.100 122.911 122.820 -0.015 0.000 1.933 304 A HA -0.223 4.097 4.320 0.001 0.000 0.218 304 A C 2.619 180.200 177.584 -0.004 0.000 1.175 304 A CA 1.866 53.912 52.037 0.015 0.000 0.628 304 A CB -1.155 17.924 19.000 0.132 0.000 0.814 304 A HN 0.517 nan 8.150 nan 0.000 0.444 305 C N -0.893 118.426 119.300 0.031 0.000 2.436 305 C HA -0.100 4.361 4.460 0.001 0.000 0.277 305 C C 2.899 177.887 174.990 -0.003 0.000 1.241 305 C CA 1.328 60.367 59.018 0.035 0.000 1.721 305 C CB -1.351 26.457 27.740 0.113 0.000 2.043 305 C HN 0.695 nan 8.230 nan 0.000 0.472 306 V N 0.818 120.719 119.914 -0.022 0.000 2.490 306 V HA -0.080 4.040 4.120 0.001 0.000 0.250 306 V C 2.395 178.431 176.094 -0.097 0.000 1.061 306 V CA 2.211 64.483 62.300 -0.047 0.000 1.064 306 V CB -1.430 30.361 31.823 -0.053 0.000 0.670 306 V HN 0.437 nan 8.190 nan 0.000 0.461 307 A N 0.786 123.502 122.820 -0.172 0.000 1.898 307 A HA 0.104 4.425 4.320 0.001 0.000 0.216 307 A C 2.531 180.065 177.584 -0.084 0.000 1.181 307 A CA 2.348 54.250 52.037 -0.224 0.000 0.620 307 A CB -1.113 17.603 19.000 -0.474 0.000 0.819 307 A HN 0.978 nan 8.150 nan 0.000 0.442 308 A N -0.116 122.679 122.820 -0.040 0.000 1.877 308 A HA -0.044 4.277 4.320 0.001 0.000 0.216 308 A C 2.162 179.726 177.584 -0.033 0.000 1.186 308 A CA 1.475 53.504 52.037 -0.015 0.000 0.620 308 A CB -0.687 18.312 19.000 -0.001 0.000 0.822 308 A HN 0.469 nan 8.150 nan 0.000 0.443 309 L N -0.934 120.268 121.223 -0.035 0.000 2.043 309 L HA -0.230 4.111 4.340 0.001 0.000 0.212 309 L C 2.683 179.535 176.870 -0.030 0.000 1.075 309 L CA 1.824 56.645 54.840 -0.031 0.000 0.752 309 L CB -0.479 41.570 42.059 -0.018 0.000 0.891 309 L HN 0.390 nan 8.230 nan 0.000 0.432 310 E N -0.088 120.087 120.200 -0.040 0.000 2.107 310 E HA -0.131 4.220 4.350 0.001 0.000 0.191 310 E C 2.134 178.702 176.600 -0.053 0.000 0.982 310 E CA 0.864 57.236 56.400 -0.048 0.000 0.809 310 E CB -0.098 29.565 29.700 -0.061 0.000 0.756 310 E HN 0.184 nan 8.360 nan 0.000 0.459 311 V N 0.689 120.584 119.914 -0.033 0.000 2.287 311 V HA -0.270 3.850 4.120 0.001 0.000 0.248 311 V C 2.416 178.578 176.094 0.114 0.000 1.053 311 V CA 1.712 64.025 62.300 0.021 0.000 1.027 311 V CB -0.513 31.350 31.823 0.067 0.000 0.646 311 V HN 0.293 nan 8.190 nan 0.000 0.447 312 L N -0.676 120.569 121.223 0.036 0.000 2.083 312 L HA -0.201 4.140 4.340 0.001 0.000 0.209 312 L C 2.608 179.513 176.870 0.059 0.000 1.083 312 L CA 1.666 56.515 54.840 0.015 0.000 0.752 312 L CB -0.580 41.442 42.059 -0.061 0.000 0.899 312 L HN 0.288 nan 8.230 nan 0.000 0.433 313 K N -0.455 119.958 120.400 0.022 0.000 2.057 313 K HA -0.113 4.208 4.320 0.001 0.000 0.206 313 K C 2.055 178.666 176.600 0.018 0.000 1.050 313 K CA 1.052 57.347 56.287 0.015 0.000 0.935 313 K CB -0.147 32.350 32.500 -0.005 0.000 0.715 313 K HN 0.097 nan 8.250 nan 0.000 0.439 314 V N 0.937 120.840 119.914 -0.019 0.000 2.407 314 V HA -0.235 3.886 4.120 0.001 0.000 0.248 314 V C 1.914 177.977 176.094 -0.051 0.000 1.055 314 V CA 1.643 63.886 62.300 -0.095 0.000 1.049 314 V CB -0.514 31.114 31.823 -0.325 0.000 0.662 314 V HN 0.182 nan 8.190 nan 0.000 0.455 315 F N 0.482 120.380 119.950 -0.088 0.000 2.161 315 F HA -0.182 4.346 4.527 0.001 0.000 0.300 315 F C 2.420 178.193 175.800 -0.045 0.000 1.089 315 F CA 2.108 60.069 58.000 -0.065 0.000 1.282 315 F CB -0.166 38.788 39.000 -0.077 0.000 1.010 315 F HN 0.182 nan 8.300 nan 0.000 0.485 316 E N 0.499 120.782 120.200 0.137 0.000 2.016 316 E HA -0.214 4.136 4.350 0.001 0.000 0.190 316 E C 2.186 178.806 176.600 0.033 0.000 0.985 316 E CA 1.692 58.135 56.400 0.072 0.000 0.802 316 E CB -0.500 29.229 29.700 0.048 0.000 0.762 316 E HN 0.542 nan 8.360 nan 0.000 0.448 317 Q N -0.100 119.712 119.800 0.020 0.000 2.291 317 Q HA -0.117 4.224 4.340 0.001 0.000 0.206 317 Q C 1.206 177.208 176.000 0.003 0.000 0.976 317 Q CA 1.492 57.302 55.803 0.012 0.000 0.875 317 Q CB -0.115 28.631 28.738 0.013 0.000 0.927 317 Q HN 0.327 nan 8.270 nan 0.000 0.450 318 E N 0.273 120.464 120.200 -0.015 0.000 2.498 318 E HA 0.085 4.435 4.350 0.001 0.000 0.203 318 E C -0.642 175.928 176.600 -0.049 0.000 1.013 318 E CA -0.316 56.066 56.400 -0.030 0.000 0.927 318 E CB 0.315 29.990 29.700 -0.042 0.000 1.012 318 E HN 0.367 nan 8.360 nan 0.000 0.482 319 N N 0.685 119.368 118.700 -0.028 0.000 2.727 319 N HA -0.206 4.534 4.740 0.001 0.000 0.249 319 N C 0.560 176.041 175.510 -0.048 0.000 1.048 319 N CA 0.155 53.195 53.050 -0.016 0.000 0.714 319 N CB -1.079 37.403 38.487 -0.010 0.000 0.959 319 N HN 0.229 nan 8.380 nan 0.000 0.544 320 L N -0.608 120.540 121.223 -0.125 0.000 2.046 320 L HA -0.190 4.150 4.340 0.001 0.000 0.208 320 L C 2.160 179.012 176.870 -0.029 0.000 1.077 320 L CA 1.231 55.925 54.840 -0.243 0.000 0.747 320 L CB -0.328 41.184 42.059 -0.912 0.000 0.896 320 L HN 0.427 nan 8.230 nan 0.000 0.432 321 L N -0.490 120.816 121.223 0.139 0.000 2.042 321 L HA -0.261 4.080 4.340 0.001 0.000 0.210 321 L C 2.726 179.627 176.870 0.051 0.000 1.076 321 L CA 1.268 56.189 54.840 0.135 0.000 0.749 321 L CB -0.482 41.651 42.059 0.122 0.000 0.893 321 L HN 0.323 nan 8.230 nan 0.000 0.432 322 Q N 0.735 120.552 119.800 0.029 0.000 2.046 322 Q HA -0.180 4.160 4.340 0.001 0.000 0.200 322 Q C 2.076 178.074 176.000 -0.004 0.000 0.975 322 Q CA 1.707 57.517 55.803 0.010 0.000 0.836 322 Q CB -0.025 28.717 28.738 0.006 0.000 0.896 322 Q HN 0.304 nan 8.270 nan 0.000 0.428 323 K N -0.212 120.176 120.400 -0.019 0.000 2.057 323 K HA -0.080 4.241 4.320 0.001 0.000 0.207 323 K C 2.072 178.654 176.600 -0.031 0.000 1.049 323 K CA 1.101 57.368 56.287 -0.033 0.000 0.931 323 K CB -0.340 32.125 32.500 -0.058 0.000 0.714 323 K HN 0.284 nan 8.250 nan 0.000 0.440 324 A N 2.203 125.009 122.820 -0.023 0.000 1.917 324 A HA -0.236 4.085 4.320 0.001 0.000 0.219 324 A C 1.834 179.412 177.584 -0.011 0.000 1.182 324 A CA 1.830 53.859 52.037 -0.014 0.000 0.633 324 A CB -0.487 18.526 19.000 0.021 0.000 0.819 324 A HN 0.269 nan 8.150 nan 0.000 0.448 325 N N 0.110 118.808 118.700 -0.003 0.000 2.216 325 N HA -0.101 4.640 4.740 0.001 0.000 0.183 325 N C 0.999 176.506 175.510 -0.005 0.000 1.017 325 N CA 1.421 54.470 53.050 -0.002 0.000 0.861 325 N CB -0.375 38.114 38.487 0.003 0.000 0.986 325 N HN 0.457 nan 8.380 nan 0.000 0.428 326 D N 1.084 121.479 120.400 -0.008 0.000 2.117 326 D HA -0.101 4.540 4.640 0.001 0.000 0.198 326 D C 2.086 178.379 176.300 -0.012 0.000 0.982 326 D CA 0.323 54.318 54.000 -0.008 0.000 0.828 326 D CB -0.354 40.440 40.800 -0.009 0.000 0.967 326 D HN 0.117 nan 8.370 nan 0.000 0.464 327 L N 1.140 122.350 121.223 -0.022 0.000 2.042 327 L HA -0.034 4.306 4.340 0.001 0.000 0.210 327 L C 2.164 179.017 176.870 -0.028 0.000 1.076 327 L CA 2.175 56.995 54.840 -0.034 0.000 0.749 327 L CB -0.957 41.068 42.059 -0.057 0.000 0.893 327 L HN 0.057 nan 8.230 nan 0.000 0.432 328 G N -1.459 107.328 108.800 -0.021 0.000 2.421 328 G HA2 -0.356 3.604 3.960 0.001 0.000 0.216 328 G HA3 -0.356 3.604 3.960 0.001 0.000 0.216 328 G C 1.480 176.379 174.900 -0.001 0.000 1.171 328 G CA 0.858 45.952 45.100 -0.010 0.000 0.775 328 G HN 0.471 nan 8.290 nan 0.000 0.543 329 Q N 0.771 120.571 119.800 -0.000 0.000 2.030 329 Q HA -0.075 4.266 4.340 0.001 0.000 0.204 329 Q C 2.526 178.528 176.000 0.004 0.000 0.986 329 Q CA 1.909 57.714 55.803 0.004 0.000 0.843 329 Q CB -0.288 28.452 28.738 0.004 0.000 0.904 329 Q HN 0.510 nan 8.270 nan 0.000 0.420 330 K N -0.193 120.208 120.400 0.003 0.000 2.020 330 K HA -0.168 4.153 4.320 0.001 0.000 0.212 330 K C 2.231 178.838 176.600 0.011 0.000 1.050 330 K CA 1.655 57.946 56.287 0.007 0.000 0.929 330 K CB -0.453 32.051 32.500 0.007 0.000 0.714 330 K HN 0.233 nan 8.250 nan 0.000 0.443 331 L N 1.353 122.581 121.223 0.010 0.000 1.989 331 L HA -0.245 4.095 4.340 0.001 0.000 0.211 331 L C 2.464 179.341 176.870 0.012 0.000 1.071 331 L CA 1.560 56.411 54.840 0.019 0.000 0.749 331 L CB -0.439 41.624 42.059 0.007 0.000 0.890 331 L HN 0.198 nan 8.230 nan 0.000 0.431 332 K N -0.375 120.030 120.400 0.008 0.000 2.103 332 K HA -0.182 4.138 4.320 0.001 0.000 0.207 332 K C 1.703 178.305 176.600 0.003 0.000 1.048 332 K CA 1.404 57.695 56.287 0.006 0.000 0.930 332 K CB -0.171 32.336 32.500 0.011 0.000 0.716 332 K HN 0.355 nan 8.250 nan 0.000 0.444 333 D N -0.048 120.355 120.400 0.005 0.000 2.103 333 D HA -0.082 4.558 4.640 0.001 0.000 0.199 333 D C 1.995 178.295 176.300 -0.001 0.000 0.978 333 D CA 1.235 55.237 54.000 0.003 0.000 0.829 333 D CB -0.298 40.505 40.800 0.005 0.000 0.981 333 D HN 0.312 nan 8.370 nan 0.000 0.464 334 G N 1.024 109.825 108.800 0.002 0.000 2.418 334 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 334 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 334 G C 1.844 176.731 174.900 -0.022 0.000 1.158 334 G CA 0.277 45.376 45.100 -0.002 0.000 0.771 334 G HN 0.224 nan 8.290 nan 0.000 0.545 335 L N -0.142 121.065 121.223 -0.028 0.000 2.056 335 L HA 0.059 4.399 4.340 0.001 0.000 0.207 335 L C 2.818 179.648 176.870 -0.066 0.000 1.078 335 L CA 0.438 55.238 54.840 -0.067 0.000 0.749 335 L CB -0.396 41.629 42.059 -0.058 0.000 0.901 335 L HN 0.153 nan 8.230 nan 0.000 0.433 336 L N -0.390 120.814 121.223 -0.032 0.000 2.265 336 L HA -0.191 4.149 4.340 0.001 0.000 0.215 336 L C 2.712 179.572 176.870 -0.017 0.000 1.117 336 L CA 0.774 55.603 54.840 -0.018 0.000 0.782 336 L CB -0.538 41.520 42.059 -0.002 0.000 0.914 336 L HN 0.269 nan 8.230 nan 0.000 0.441 337 A N 0.403 123.211 122.820 -0.020 0.000 1.855 337 A HA -0.099 4.222 4.320 0.001 0.000 0.213 337 A C 2.079 179.657 177.584 -0.011 0.000 1.195 337 A CA 0.962 52.993 52.037 -0.011 0.000 0.610 337 A CB -0.501 18.495 19.000 -0.007 0.000 0.837 337 A HN 0.299 nan 8.150 nan 0.000 0.444 338 I N 0.297 120.845 120.570 -0.036 0.000 2.657 338 I HA -0.245 3.926 4.170 0.001 0.000 0.261 338 I C 2.442 178.557 176.117 -0.003 0.000 1.212 338 I CA 0.868 62.149 61.300 -0.032 0.000 1.453 338 I CB -0.204 37.693 38.000 -0.173 0.000 1.092 338 I HN 0.354 nan 8.210 nan 0.000 0.452 339 A N 0.084 122.879 122.820 -0.042 0.000 2.235 339 A HA -0.040 4.281 4.320 0.001 0.000 0.208 339 A C 1.908 179.507 177.584 0.026 0.000 1.172 339 A CA 0.614 52.643 52.037 -0.013 0.000 0.786 339 A CB -0.390 18.595 19.000 -0.025 0.000 0.804 339 A HN 0.433 nan 8.150 nan 0.000 0.479 340 E N -0.644 119.566 120.200 0.016 0.000 2.452 340 E HA 0.050 4.400 4.350 0.001 0.000 0.197 340 E C 1.071 177.651 176.600 -0.034 0.000 1.022 340 E CA 0.258 56.659 56.400 0.001 0.000 0.890 340 E CB 0.219 29.917 29.700 -0.002 0.000 0.918 340 E HN 0.515 nan 8.360 nan 0.000 0.496 341 K N -0.010 120.349 120.400 -0.069 0.000 2.373 341 K HA 0.141 4.462 4.320 0.001 0.000 0.200 341 K C -0.135 176.125 176.600 -0.567 0.000 1.054 341 K CA 0.202 56.322 56.287 -0.279 0.000 1.065 341 K CB 0.806 33.118 32.500 -0.313 0.000 0.886 341 K HN 0.060 nan 8.250 nan 0.000 0.546 342 H N 0.018 119.110 119.070 0.037 0.000 3.078 342 H HA 0.155 4.712 4.556 0.001 0.000 0.319 342 H C -2.490 172.883 175.328 0.075 0.000 0.995 342 H CA -1.784 54.313 56.048 0.082 0.000 1.417 342 H CB 1.958 31.807 29.762 0.145 0.000 1.598 342 H HN -0.151 nan 8.280 nan 0.000 0.515 343 P HA -0.040 nan 4.420 nan 0.000 0.237 343 P C 0.991 178.404 177.300 0.188 0.000 1.178 343 P CA 0.649 63.836 63.100 0.145 0.000 0.766 343 P CB 0.540 32.306 31.700 0.110 0.000 0.876 344 E N -0.122 120.211 120.200 0.221 0.000 2.153 344 E HA -0.073 4.277 4.350 0.001 0.000 0.194 344 E C 0.675 177.385 176.600 0.184 0.000 0.988 344 E CA 0.624 57.156 56.400 0.220 0.000 0.811 344 E CB -0.645 29.203 29.700 0.248 0.000 0.746 344 E HN 0.317 nan 8.360 nan 0.000 0.466 345 I N 1.370 122.032 120.570 0.153 0.000 2.357 345 I HA 0.045 4.216 4.170 0.001 0.000 0.300 345 I C 1.334 177.513 176.117 0.102 0.000 1.159 345 I CA -0.125 61.209 61.300 0.058 0.000 1.339 345 I CB 0.609 38.580 38.000 -0.049 0.000 1.458 345 I HN 0.079 nan 8.210 nan 0.000 0.577 346 G N 3.848 112.729 108.800 0.134 0.000 2.813 346 G HA2 -0.050 3.910 3.960 0.001 0.000 0.209 346 G HA3 -0.050 3.910 3.960 0.001 0.000 0.209 346 G C 0.084 175.135 174.900 0.252 0.000 1.150 346 G CA 0.291 45.580 45.100 0.314 0.000 0.785 346 G HN 0.576 nan 8.290 nan 0.000 0.535 347 D N -1.261 119.195 120.400 0.092 0.000 2.836 347 D HA 0.350 4.991 4.640 0.001 0.000 0.215 347 D C -1.335 174.975 176.300 0.017 0.000 1.255 347 D CA -0.390 53.663 54.000 0.088 0.000 0.822 347 D CB 1.959 42.832 40.800 0.122 0.000 1.656 347 D HN -0.132 nan 8.370 nan 0.000 0.511 348 V N 4.232 124.164 119.914 0.030 0.000 2.409 348 V HA 0.659 4.779 4.120 0.001 0.000 0.290 348 V C 0.054 176.165 176.094 0.028 0.000 1.017 348 V CA -0.588 61.717 62.300 0.008 0.000 0.841 348 V CB 1.154 32.978 31.823 0.002 0.000 1.003 348 V HN 0.612 nan 8.190 nan 0.000 0.426 349 R N 3.016 123.534 120.500 0.029 0.000 2.885 349 R HA 1.004 5.345 4.340 0.001 0.000 0.260 349 R C -0.188 176.154 176.300 0.069 0.000 1.107 349 R CA -0.708 55.423 56.100 0.052 0.000 0.978 349 R CB 2.330 32.671 30.300 0.068 0.000 1.227 349 R HN 1.088 nan 8.270 nan 0.000 0.473 350 G N 0.307 109.150 108.800 0.071 0.000 2.351 350 G HA2 0.155 4.116 3.960 0.001 0.000 0.472 350 G HA3 0.155 4.116 3.960 0.001 0.000 0.472 350 G C -1.572 173.346 174.900 0.031 0.000 1.570 350 G CA -1.030 44.111 45.100 0.068 0.000 0.921 350 G HN 0.384 nan 8.290 nan 0.000 0.674 351 L N 2.074 123.297 121.223 0.000 0.000 2.307 351 L HA 0.606 4.946 4.340 0.001 0.000 0.282 351 L C 1.628 178.487 176.870 -0.019 0.000 1.051 351 L CA 0.682 55.518 54.840 -0.007 0.000 0.804 351 L CB 1.150 43.199 42.059 -0.017 0.000 1.197 351 L HN 1.840 nan 8.230 nan 0.000 0.431 352 G N 3.006 111.801 108.800 -0.008 0.000 2.651 352 G HA2 -0.395 3.566 3.960 0.001 0.000 0.315 352 G HA3 -0.395 3.566 3.960 0.001 0.000 0.315 352 G C 0.653 175.547 174.900 -0.010 0.000 1.258 352 G CA 0.457 45.551 45.100 -0.010 0.000 1.002 352 G HN 0.908 nan 8.290 nan 0.000 0.551 353 A N -0.602 122.207 122.820 -0.018 0.000 2.337 353 A HA 0.640 4.960 4.320 0.001 0.000 0.227 353 A C 1.344 178.932 177.584 0.006 0.000 1.259 353 A CA 1.112 53.138 52.037 -0.018 0.000 0.870 353 A CB -0.091 18.889 19.000 -0.033 0.000 0.927 353 A HN 0.752 nan 8.150 nan 0.000 0.497 354 M N 2.106 121.697 119.600 -0.015 0.000 3.176 354 M HA 0.294 4.774 4.480 0.001 0.000 0.284 354 M C -1.356 175.065 176.300 0.202 0.000 1.392 354 M CA -0.114 55.167 55.300 -0.031 0.000 1.520 354 M CB -0.288 32.097 32.600 -0.358 0.000 1.100 354 M HN 0.073 nan 8.290 nan 0.000 0.555 355 I N 2.403 123.154 120.570 0.301 0.000 2.392 355 I HA 0.707 4.878 4.170 0.001 0.000 0.295 355 I C 0.048 176.246 176.117 0.134 0.000 0.985 355 I CA -0.594 60.833 61.300 0.212 0.000 1.221 355 I CB 1.056 39.100 38.000 0.074 0.000 1.366 355 I HN 0.562 nan 8.210 nan 0.000 0.467 356 A N 7.154 129.995 122.820 0.036 0.000 2.572 356 A HA 0.870 5.190 4.320 0.001 0.000 0.295 356 A C -0.896 176.616 177.584 -0.120 0.000 1.072 356 A CA -0.573 51.353 52.037 -0.185 0.000 0.691 356 A CB 2.026 20.774 19.000 -0.420 0.000 1.291 356 A HN 0.682 nan 8.150 nan 0.000 0.404 357 I N -1.457 119.028 120.570 -0.143 0.000 2.509 357 I HA 0.748 4.919 4.170 0.001 0.000 0.293 357 I C -0.453 175.568 176.117 -0.159 0.000 1.020 357 I CA -0.483 60.748 61.300 -0.115 0.000 1.088 357 I CB 2.039 39.987 38.000 -0.087 0.000 1.267 357 I HN 0.710 nan 8.210 nan 0.000 0.430 358 E N 6.465 126.542 120.200 -0.206 0.000 2.134 358 E HA 0.504 4.855 4.350 0.001 0.000 0.278 358 E C -1.414 174.888 176.600 -0.497 0.000 0.959 358 E CA -0.768 55.415 56.400 -0.362 0.000 0.783 358 E CB 1.513 30.958 29.700 -0.424 0.000 1.095 358 E HN 0.669 nan 8.360 nan 0.000 0.399 359 L N 5.775 126.758 121.223 -0.401 0.000 2.264 359 L HA 0.427 4.767 4.340 0.001 0.000 0.289 359 L C -0.503 176.162 176.870 -0.341 0.000 1.044 359 L CA -0.470 54.212 54.840 -0.263 0.000 0.807 359 L CB 0.370 42.400 42.059 -0.048 0.000 1.192 359 L HN 0.533 nan 8.230 nan 0.000 0.425 360 F N 0.714 120.674 119.950 0.017 0.000 2.541 360 F HA 0.373 4.900 4.527 0.001 0.000 0.331 360 F C 0.650 176.473 175.800 0.039 0.000 1.057 360 F CA -0.939 57.063 58.000 0.004 0.000 0.975 360 F CB 1.456 40.427 39.000 -0.048 0.000 1.246 360 F HN 0.405 nan 8.300 nan 0.000 0.484 361 E N 0.981 121.334 120.200 0.257 0.000 2.259 361 E HA 0.048 4.398 4.350 0.001 0.000 0.281 361 E C -0.866 175.822 176.600 0.145 0.000 1.037 361 E CA -0.153 56.340 56.400 0.154 0.000 0.854 361 E CB 0.431 30.196 29.700 0.107 0.000 1.051 361 E HN 0.499 nan 8.360 nan 0.000 0.409 362 D N 2.791 123.267 120.400 0.127 0.000 2.701 362 D HA -0.206 4.435 4.640 0.001 0.000 0.235 362 D C 0.778 177.157 176.300 0.132 0.000 1.155 362 D CA 1.342 55.408 54.000 0.110 0.000 0.649 362 D CB -1.225 39.620 40.800 0.075 0.000 1.050 362 D HN 1.014 nan 8.370 nan 0.000 0.425 363 G N 0.778 109.694 108.800 0.194 0.000 2.258 363 G HA2 -0.343 3.617 3.960 0.001 0.000 0.274 363 G HA3 -0.343 3.617 3.960 0.001 0.000 0.274 363 G C -0.025 175.007 174.900 0.220 0.000 1.021 363 G CA 0.534 45.783 45.100 0.248 0.000 0.798 363 G HN 0.552 nan 8.290 nan 0.000 0.507 364 D N -0.215 120.270 120.400 0.141 0.000 2.365 364 D HA 0.363 5.004 4.640 0.001 0.000 0.237 364 D C 0.996 177.177 176.300 -0.198 0.000 1.190 364 D CA -0.778 53.239 54.000 0.028 0.000 0.867 364 D CB 0.108 40.922 40.800 0.023 0.000 1.050 364 D HN 0.293 nan 8.370 nan 0.000 0.491 365 H N 2.860 121.584 119.070 -0.576 0.000 2.898 365 H HA 0.128 4.685 4.556 0.001 0.000 0.291 365 H C 0.547 175.518 175.328 -0.595 0.000 1.101 365 H CA 0.462 55.856 56.048 -1.091 0.000 1.210 365 H CB -0.347 29.012 29.762 -0.672 0.000 1.278 365 H HN 0.500 nan 8.280 nan 0.000 0.640 366 N N -0.706 117.819 118.700 -0.291 0.000 2.028 366 N HA 0.026 4.767 4.740 0.001 0.000 0.230 366 N C -0.349 175.115 175.510 -0.075 0.000 1.354 366 N CA -0.033 52.931 53.050 -0.142 0.000 0.855 366 N CB 0.911 39.345 38.487 -0.088 0.000 1.111 366 N HN 0.053 nan 8.380 nan 0.000 0.480 367 K N 2.957 123.353 120.400 -0.007 0.000 2.291 367 K HA 0.256 4.576 4.320 0.001 0.000 0.242 367 K C -2.692 174.031 176.600 0.205 0.000 1.098 367 K CA -1.543 54.789 56.287 0.075 0.000 1.036 367 K CB 1.179 33.724 32.500 0.076 0.000 1.655 367 K HN 0.059 nan 8.250 nan 0.000 0.432 368 P HA -0.059 nan 4.420 nan 0.000 0.270 368 P C -0.728 176.652 177.300 0.133 0.000 1.242 368 P CA 0.015 63.232 63.100 0.194 0.000 0.768 368 P CB 0.697 32.455 31.700 0.098 0.000 0.820 369 D N 3.515 123.975 120.400 0.100 0.000 2.522 369 D HA 0.218 4.858 4.640 0.001 0.000 0.218 369 D C 1.359 177.682 176.300 0.039 0.000 1.149 369 D CA -0.368 53.671 54.000 0.065 0.000 0.981 369 D CB 0.272 41.105 40.800 0.056 0.000 1.041 369 D HN 0.274 nan 8.370 nan 0.000 0.518 370 A N 3.688 126.549 122.820 0.068 0.000 2.015 370 A HA -0.159 4.161 4.320 0.001 0.000 0.219 370 A C 2.069 179.655 177.584 0.003 0.000 1.163 370 A CA 1.033 53.108 52.037 0.063 0.000 0.646 370 A CB -0.028 19.040 19.000 0.114 0.000 0.806 370 A HN 0.425 nan 8.150 nan 0.000 0.448 371 K N -0.806 119.591 120.400 -0.004 0.000 2.026 371 K HA -0.122 4.198 4.320 0.001 0.000 0.208 371 K C 1.927 178.494 176.600 -0.055 0.000 1.048 371 K CA 1.443 57.711 56.287 -0.031 0.000 0.929 371 K CB -0.372 32.115 32.500 -0.021 0.000 0.713 371 K HN 0.405 nan 8.250 nan 0.000 0.439 372 L N 1.337 122.526 121.223 -0.056 0.000 2.005 372 L HA -0.141 4.200 4.340 0.001 0.000 0.207 372 L C 2.006 178.792 176.870 -0.141 0.000 1.072 372 L CA 1.982 56.757 54.840 -0.108 0.000 0.744 372 L CB -0.977 41.028 42.059 -0.090 0.000 0.895 372 L HN 0.110 nan 8.230 nan 0.000 0.433 373 T N 0.358 114.857 114.554 -0.091 0.000 2.653 373 T HA -0.289 4.061 4.350 0.001 0.000 0.268 373 T C 1.860 176.507 174.700 -0.089 0.000 1.035 373 T CA 1.881 63.934 62.100 -0.080 0.000 1.154 373 T CB -0.736 68.109 68.868 -0.038 0.000 0.862 373 T HN 0.562 nan 8.240 nan 0.000 0.441 374 A N 0.775 123.548 122.820 -0.078 0.000 1.969 374 A HA -0.082 4.238 4.320 0.001 0.000 0.218 374 A C 2.188 179.713 177.584 -0.098 0.000 1.169 374 A CA 1.776 53.762 52.037 -0.085 0.000 0.635 374 A CB -0.506 18.445 19.000 -0.082 0.000 0.810 374 A HN 0.638 nan 8.150 nan 0.000 0.445 375 E N -0.311 119.819 120.200 -0.116 0.000 2.107 375 E HA -0.123 4.227 4.350 0.001 0.000 0.191 375 E C 1.693 178.197 176.600 -0.160 0.000 0.982 375 E CA 0.842 57.166 56.400 -0.128 0.000 0.809 375 E CB -0.072 29.546 29.700 -0.136 0.000 0.756 375 E HN 0.480 nan 8.360 nan 0.000 0.459 376 I N 0.973 121.410 120.570 -0.222 0.000 2.286 376 I HA -0.205 3.965 4.170 0.001 0.000 0.248 376 I C 2.390 178.435 176.117 -0.121 0.000 1.115 376 I CA 0.763 61.906 61.300 -0.262 0.000 1.392 376 I CB -0.942 36.836 38.000 -0.370 0.000 1.065 376 I HN 0.099 nan 8.210 nan 0.000 0.418 377 V N 1.369 121.235 119.914 -0.079 0.000 2.343 377 V HA -0.251 3.869 4.120 0.001 0.000 0.247 377 V C 2.828 178.928 176.094 0.010 0.000 1.051 377 V CA 1.770 64.061 62.300 -0.016 0.000 1.036 377 V CB -1.103 30.701 31.823 -0.032 0.000 0.654 377 V HN 0.445 nan 8.190 nan 0.000 0.451 378 A N 0.076 122.879 122.820 -0.028 0.000 1.877 378 A HA -0.227 4.093 4.320 0.001 0.000 0.216 378 A C 2.375 179.954 177.584 -0.008 0.000 1.186 378 A CA 1.891 53.921 52.037 -0.011 0.000 0.620 378 A CB -0.498 18.479 19.000 -0.038 0.000 0.822 378 A HN 0.508 nan 8.150 nan 0.000 0.443 379 R N -0.522 119.953 120.500 -0.042 0.000 2.096 379 R HA -0.062 4.279 4.340 0.001 0.000 0.235 379 R C 2.476 178.756 176.300 -0.033 0.000 1.127 379 R CA 1.163 57.236 56.100 -0.045 0.000 0.968 379 R CB -0.479 29.775 30.300 -0.077 0.000 0.861 379 R HN 0.518 nan 8.270 nan 0.000 0.440 380 A N 1.307 124.107 122.820 -0.032 0.000 1.877 380 A HA -0.173 4.148 4.320 0.001 0.000 0.216 380 A C 2.138 179.711 177.584 -0.018 0.000 1.186 380 A CA 1.154 53.169 52.037 -0.037 0.000 0.620 380 A CB -0.458 18.520 19.000 -0.037 0.000 0.822 380 A HN 0.101 nan 8.150 nan 0.000 0.443 381 R N -0.071 120.446 120.500 0.028 0.000 2.120 381 R HA -0.139 4.201 4.340 0.001 0.000 0.234 381 R C 0.900 177.253 176.300 0.089 0.000 1.123 381 R CA 1.730 57.870 56.100 0.067 0.000 0.975 381 R CB -0.579 29.800 30.300 0.133 0.000 0.866 381 R HN 0.462 nan 8.270 nan 0.000 0.446 382 D N 0.388 120.812 120.400 0.039 0.000 2.224 382 D HA -0.075 4.566 4.640 0.001 0.000 0.205 382 D C 0.931 177.215 176.300 -0.026 0.000 0.965 382 D CA 1.035 55.044 54.000 0.015 0.000 0.852 382 D CB 0.091 40.890 40.800 -0.001 0.000 0.947 382 D HN 0.230 nan 8.370 nan 0.000 0.494 383 K N -0.279 120.099 120.400 -0.037 0.000 2.469 383 K HA 0.242 4.562 4.320 0.001 0.000 0.201 383 K C 0.788 177.325 176.600 -0.104 0.000 1.028 383 K CA 0.208 56.453 56.287 -0.071 0.000 1.170 383 K CB 0.710 33.169 32.500 -0.068 0.000 0.874 383 K HN 0.058 nan 8.250 nan 0.000 0.507 384 G N 1.841 110.584 108.800 -0.096 0.000 2.160 384 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 384 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 384 G C -0.468 174.417 174.900 -0.025 0.000 1.022 384 G CA -0.035 44.978 45.100 -0.146 0.000 0.741 384 G HN 0.254 nan 8.290 nan 0.000 0.508 385 L N 1.014 122.220 121.223 -0.028 0.000 2.381 385 L HA 0.737 5.077 4.340 0.001 0.000 0.274 385 L C -0.247 176.544 176.870 -0.132 0.000 0.988 385 L CA -1.333 53.429 54.840 -0.131 0.000 0.824 385 L CB 1.153 43.057 42.059 -0.258 0.000 1.263 385 L HN 0.043 nan 8.230 nan 0.000 0.410 386 I N 6.496 126.968 120.570 -0.163 0.000 2.312 386 I HA 0.335 4.506 4.170 0.001 0.000 0.291 386 I C -0.028 176.071 176.117 -0.030 0.000 1.031 386 I CA -0.074 61.069 61.300 -0.262 0.000 1.293 386 I CB 0.578 38.380 38.000 -0.329 0.000 1.403 386 I HN 0.577 nan 8.210 nan 0.000 0.484 387 L N 6.559 127.827 121.223 0.076 0.000 2.279 387 L HA 0.677 5.017 4.340 0.001 0.000 0.262 387 L C -0.489 176.479 176.870 0.164 0.000 1.019 387 L CA -0.920 53.997 54.840 0.129 0.000 0.823 387 L CB 2.572 44.680 42.059 0.081 0.000 1.358 387 L HN 0.324 nan 8.230 nan 0.000 0.432 388 L N 0.113 121.374 121.223 0.063 0.000 2.393 388 L HA 0.566 4.906 4.340 0.001 0.000 0.260 388 L C -0.495 176.337 176.870 -0.063 0.000 1.002 388 L CA -0.423 54.418 54.840 0.001 0.000 0.818 388 L CB 2.418 44.469 42.059 -0.013 0.000 1.369 388 L HN 0.731 nan 8.230 nan 0.000 0.412 389 S N 0.062 115.717 115.700 -0.075 0.000 2.726 389 S HA 0.923 5.393 4.470 0.001 0.000 0.308 389 S C -0.439 174.103 174.600 -0.096 0.000 1.115 389 S CA -0.506 57.641 58.200 -0.089 0.000 0.965 389 S CB 2.244 65.416 63.200 -0.047 0.000 1.145 389 S HN 1.001 nan 8.310 nan 0.000 0.532 390 C N -2.133 117.102 119.300 -0.107 0.000 3.233 390 C HA 0.952 5.413 4.460 0.001 0.000 0.358 390 C C 0.100 175.004 174.990 -0.144 0.000 1.461 390 C CA -0.011 58.939 59.018 -0.114 0.000 1.180 390 C CB 0.181 27.826 27.740 -0.158 0.000 1.604 390 C HN 2.721 nan 8.230 nan 0.000 0.437 391 G N 0.690 109.391 108.800 -0.166 0.000 2.674 391 G HA2 0.234 4.194 3.960 0.001 0.000 0.686 391 G HA3 0.234 4.194 3.960 0.001 0.000 0.686 391 G C -1.935 172.747 174.900 -0.363 0.000 1.195 391 G CA 0.013 45.021 45.100 -0.154 0.000 0.776 391 G HN 0.860 nan 8.290 nan 0.000 0.654 392 P HA -0.086 nan 4.420 nan 0.000 0.223 392 P C 0.621 177.258 177.300 -1.105 0.000 1.144 392 P CA 1.489 64.219 63.100 -0.616 0.000 0.783 392 P CB 0.007 31.471 31.700 -0.394 0.000 0.771 393 Y N -2.547 117.488 120.300 -0.442 0.000 2.584 393 Y HA 0.235 4.786 4.550 0.001 0.000 0.254 393 Y C 0.288 176.139 175.900 -0.081 0.000 1.177 393 Y CA -0.647 57.303 58.100 -0.250 0.000 1.216 393 Y CB -0.721 37.702 38.460 -0.061 0.000 1.172 393 Y HN -0.217 nan 8.280 nan 0.000 0.529 394 Y N 0.188 120.491 120.300 0.004 0.000 3.396 394 Y HA -0.341 4.210 4.550 0.001 0.000 0.214 394 Y C 0.674 176.557 175.900 -0.028 0.000 1.203 394 Y CA 0.646 58.726 58.100 -0.034 0.000 1.401 394 Y CB -2.249 36.176 38.460 -0.057 0.000 1.409 394 Y HN 0.480 nan 8.280 nan 0.000 0.594 395 N N -1.204 117.532 118.700 0.059 0.000 2.282 395 N HA 0.292 5.032 4.740 0.001 0.000 0.240 395 N C -0.762 174.686 175.510 -0.104 0.000 1.182 395 N CA 0.069 53.112 53.050 -0.013 0.000 0.874 395 N CB 0.476 38.948 38.487 -0.024 0.000 1.126 395 N HN 0.172 nan 8.380 nan 0.000 0.516 396 V N 1.400 121.250 119.914 -0.106 0.000 2.487 396 V HA 0.424 4.545 4.120 0.001 0.000 0.298 396 V C -0.184 175.800 176.094 -0.184 0.000 1.028 396 V CA -0.758 61.436 62.300 -0.176 0.000 0.860 396 V CB 2.299 33.983 31.823 -0.231 0.000 0.991 396 V HN 0.143 nan 8.190 nan 0.000 0.427 397 L N 6.360 127.478 121.223 -0.175 0.000 2.262 397 L HA 0.597 4.937 4.340 0.001 0.000 0.288 397 L C 0.386 177.099 176.870 -0.261 0.000 1.035 397 L CA -0.460 54.288 54.840 -0.154 0.000 0.820 397 L CB 1.012 43.044 42.059 -0.044 0.000 1.204 397 L HN 0.713 nan 8.230 nan 0.000 0.424 398 R N 3.737 124.013 120.500 -0.373 0.000 2.474 398 R HA 0.740 5.080 4.340 0.001 0.000 0.295 398 R C -0.979 175.171 176.300 -0.249 0.000 0.980 398 R CA -0.718 55.016 56.100 -0.610 0.000 0.934 398 R CB 1.592 31.164 30.300 -1.213 0.000 1.101 398 R HN 0.417 nan 8.270 nan 0.000 0.469 399 I N 3.651 124.143 120.570 -0.130 0.000 2.355 399 I HA 0.193 4.364 4.170 0.001 0.000 0.288 399 I C 0.048 176.172 176.117 0.013 0.000 0.999 399 I CA -0.581 60.709 61.300 -0.018 0.000 1.163 399 I CB 1.614 39.599 38.000 -0.025 0.000 1.316 399 I HN 0.564 nan 8.210 nan 0.000 0.454 400 L N 7.352 128.571 121.223 -0.006 0.000 3.209 400 L HA 0.312 4.652 4.340 0.001 0.000 0.279 400 L C 0.090 176.916 176.870 -0.073 0.000 1.301 400 L CA -0.268 54.581 54.840 0.014 0.000 1.004 400 L CB 0.980 43.083 42.059 0.073 0.000 1.402 400 L HN 0.388 nan 8.230 nan 0.000 0.577 401 V N 1.798 121.575 119.914 -0.229 0.000 2.740 401 V HA 0.188 4.308 4.120 0.001 0.000 0.303 401 V C -1.749 174.234 176.094 -0.186 0.000 1.054 401 V CA -1.092 61.026 62.300 -0.304 0.000 1.106 401 V CB 1.127 32.434 31.823 -0.861 0.000 0.957 401 V HN 0.119 nan 8.190 nan 0.000 0.486 402 P HA 0.025 nan 4.420 nan 0.000 0.266 402 P C 0.619 177.861 177.300 -0.096 0.000 1.186 402 P CA 0.379 63.435 63.100 -0.073 0.000 0.767 402 P CB 0.318 32.000 31.700 -0.030 0.000 0.820 403 L N 1.278 122.444 121.223 -0.096 0.000 2.478 403 L HA -0.039 4.301 4.340 0.001 0.000 0.223 403 L C 1.777 178.584 176.870 -0.105 0.000 1.140 403 L CA 1.155 55.929 54.840 -0.110 0.000 0.842 403 L CB -1.117 40.858 42.059 -0.140 0.000 0.953 403 L HN 0.440 nan 8.230 nan 0.000 0.452 404 T N -2.300 112.203 114.554 -0.085 0.000 3.194 404 T HA 0.127 4.478 4.350 0.001 0.000 0.251 404 T C 0.766 175.447 174.700 -0.032 0.000 1.132 404 T CA -0.243 61.825 62.100 -0.053 0.000 1.028 404 T CB -0.345 68.515 68.868 -0.015 0.000 0.976 404 T HN 0.170 nan 8.240 nan 0.000 0.535 405 I N 2.196 122.742 120.570 -0.039 0.000 2.752 405 I HA 0.094 4.265 4.170 0.001 0.000 0.287 405 I C 0.167 176.279 176.117 -0.008 0.000 1.188 405 I CA -0.396 60.893 61.300 -0.018 0.000 1.427 405 I CB 0.693 38.671 38.000 -0.037 0.000 1.365 405 I HN 0.304 nan 8.210 nan 0.000 0.585 406 E N 5.924 126.130 120.200 0.009 0.000 2.374 406 E HA 0.019 4.369 4.350 0.001 0.000 0.260 406 E C 0.254 176.864 176.600 0.017 0.000 1.101 406 E CA -0.611 55.794 56.400 0.010 0.000 0.907 406 E CB 0.642 30.351 29.700 0.015 0.000 1.014 406 E HN 0.563 nan 8.360 nan 0.000 0.427 407 D N 1.512 121.919 120.400 0.012 0.000 2.123 407 D HA -0.180 4.460 4.640 0.001 0.000 0.196 407 D C 1.728 178.042 176.300 0.025 0.000 0.992 407 D CA 1.495 55.504 54.000 0.016 0.000 0.833 407 D CB -0.055 40.751 40.800 0.010 0.000 0.954 407 D HN 0.533 nan 8.370 nan 0.000 0.455 408 A N 0.849 123.683 122.820 0.022 0.000 1.969 408 A HA -0.183 4.138 4.320 0.001 0.000 0.218 408 A C 2.086 179.690 177.584 0.034 0.000 1.169 408 A CA 1.048 53.099 52.037 0.023 0.000 0.635 408 A CB -0.436 18.573 19.000 0.016 0.000 0.810 408 A HN 0.216 nan 8.150 nan 0.000 0.445 409 Q N -0.589 119.239 119.800 0.046 0.000 2.224 409 Q HA -0.028 4.312 4.340 0.001 0.000 0.203 409 Q C 1.830 177.912 176.000 0.137 0.000 0.970 409 Q CA 1.113 56.961 55.803 0.075 0.000 0.865 409 Q CB -0.238 28.550 28.738 0.084 0.000 0.922 409 Q HN 0.760 nan 8.270 nan 0.000 0.445 410 I N 0.189 120.829 120.570 0.117 0.000 2.353 410 I HA -0.238 3.933 4.170 0.001 0.000 0.248 410 I C 2.190 178.382 176.117 0.125 0.000 1.119 410 I CA 0.984 62.374 61.300 0.151 0.000 1.417 410 I CB -0.154 37.890 38.000 0.074 0.000 1.078 410 I HN 0.141 nan 8.210 nan 0.000 0.421 411 R N 0.576 121.117 120.500 0.068 0.000 2.055 411 R HA -0.191 4.149 4.340 0.001 0.000 0.228 411 R C 2.301 178.614 176.300 0.022 0.000 1.143 411 R CA 1.400 57.524 56.100 0.039 0.000 0.945 411 R CB -0.610 29.704 30.300 0.023 0.000 0.841 411 R HN 0.359 nan 8.270 nan 0.000 0.429 412 Q N 0.549 120.356 119.800 0.012 0.000 2.156 412 Q HA -0.202 4.138 4.340 0.001 0.000 0.211 412 Q C 1.972 177.927 176.000 -0.075 0.000 0.995 412 Q CA 2.123 57.910 55.803 -0.027 0.000 0.877 412 Q CB -0.349 28.373 28.738 -0.027 0.000 0.920 412 Q HN 0.468 nan 8.270 nan 0.000 0.416 413 G N 0.721 109.481 108.800 -0.068 0.000 2.404 413 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 413 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 413 G C 1.385 176.199 174.900 -0.143 0.000 1.174 413 G CA 0.786 45.724 45.100 -0.270 0.000 0.780 413 G HN 0.332 nan 8.290 nan 0.000 0.537 414 L N -0.018 121.208 121.223 0.005 0.000 2.083 414 L HA -0.032 4.308 4.340 0.001 0.000 0.209 414 L C 2.908 179.768 176.870 -0.018 0.000 1.083 414 L CA 0.927 55.774 54.840 0.011 0.000 0.752 414 L CB -0.283 41.798 42.059 0.037 0.000 0.899 414 L HN 0.148 nan 8.230 nan 0.000 0.433 415 E N 0.610 120.797 120.200 -0.021 0.000 2.051 415 E HA -0.206 4.145 4.350 0.001 0.000 0.192 415 E C 2.277 178.860 176.600 -0.028 0.000 0.991 415 E CA 1.375 57.764 56.400 -0.018 0.000 0.799 415 E CB -0.100 29.589 29.700 -0.018 0.000 0.748 415 E HN 0.474 nan 8.360 nan 0.000 0.449 416 I N 0.674 121.207 120.570 -0.062 0.000 2.179 416 I HA -0.289 3.881 4.170 0.001 0.000 0.242 416 I C 2.529 178.621 176.117 -0.041 0.000 1.088 416 I CA 0.896 62.153 61.300 -0.071 0.000 1.357 416 I CB -0.262 37.659 38.000 -0.132 0.000 1.051 416 I HN 0.094 nan 8.210 nan 0.000 0.409 417 I N -0.131 120.412 120.570 -0.045 0.000 2.264 417 I HA -0.328 3.843 4.170 0.001 0.000 0.248 417 I C 2.766 178.943 176.117 0.100 0.000 1.111 417 I CA 1.307 62.627 61.300 0.033 0.000 1.382 417 I CB -0.263 37.744 38.000 0.011 0.000 1.060 417 I HN 0.231 nan 8.210 nan 0.000 0.418 418 S N 0.300 116.017 115.700 0.029 0.000 2.345 418 S HA -0.240 4.230 4.470 0.001 0.000 0.220 418 S C 1.961 176.606 174.600 0.075 0.000 1.031 418 S CA 1.425 59.646 58.200 0.035 0.000 0.996 418 S CB -0.155 63.057 63.200 0.020 0.000 0.882 418 S HN 0.433 nan 8.310 nan 0.000 0.445 419 Q N -0.503 119.324 119.800 0.044 0.000 2.308 419 Q HA -0.127 4.214 4.340 0.001 0.000 0.209 419 Q C 2.329 178.346 176.000 0.028 0.000 0.985 419 Q CA 1.499 57.322 55.803 0.033 0.000 0.881 419 Q CB -0.365 28.376 28.738 0.005 0.000 0.917 419 Q HN 0.617 nan 8.270 nan 0.000 0.443 420 C N -1.069 118.256 119.300 0.041 0.000 2.485 420 C HA -0.000 4.460 4.460 0.001 0.000 0.278 420 C C 2.028 176.958 174.990 -0.100 0.000 1.356 420 C CA 0.004 59.008 59.018 -0.022 0.000 1.747 420 C CB -0.698 27.026 27.740 -0.027 0.000 2.001 420 C HN 0.446 nan 8.230 nan 0.000 0.501 421 F N 1.370 121.196 119.950 -0.205 0.000 2.270 421 F HA -0.026 4.501 4.527 0.001 0.000 0.295 421 F C 2.160 177.798 175.800 -0.269 0.000 1.087 421 F CA 1.279 59.049 58.000 -0.384 0.000 1.365 421 F CB -0.532 37.992 39.000 -0.793 0.000 1.056 421 F HN 0.205 nan 8.300 nan 0.000 0.506 422 D N 0.397 120.853 120.400 0.093 0.000 2.084 422 D HA -0.165 4.475 4.640 0.001 0.000 0.194 422 D C 1.980 178.354 176.300 0.123 0.000 0.990 422 D CA 1.391 55.537 54.000 0.244 0.000 0.826 422 D CB -0.520 40.393 40.800 0.188 0.000 0.971 422 D HN 0.352 nan 8.370 nan 0.000 0.453 423 E N 0.494 120.723 120.200 0.048 0.000 2.267 423 E HA -0.084 4.267 4.350 0.001 0.000 0.197 423 E C 1.275 177.869 176.600 -0.010 0.000 0.998 423 E CA 0.728 57.136 56.400 0.013 0.000 0.830 423 E CB -0.005 29.689 29.700 -0.009 0.000 0.751 423 E HN 0.134 nan 8.360 nan 0.000 0.491 424 A N 0.602 123.398 122.820 -0.041 0.000 2.476 424 A HA 0.056 4.376 4.320 0.001 0.000 0.263 424 A C 1.356 178.935 177.584 -0.008 0.000 1.342 424 A CA 0.032 52.026 52.037 -0.071 0.000 0.926 424 A CB 0.073 18.958 19.000 -0.191 0.000 1.019 424 A HN -0.009 nan 8.150 nan 0.000 0.515 425 K N -0.370 120.058 120.400 0.047 0.000 2.329 425 K HA 0.049 4.370 4.320 0.001 0.000 0.198 425 K C 0.803 177.430 176.600 0.045 0.000 1.085 425 K CA 0.446 56.782 56.287 0.080 0.000 0.961 425 K CB 0.226 32.809 32.500 0.139 0.000 0.971 425 K HN 0.742 nan 8.250 nan 0.000 0.502 426 Q N 0.000 119.819 119.800 0.032 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 426 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 426 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481