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 3hri_1_B DATA FIRST_RESID 47 DATA SEQUENCE MVETEPVQGC RDFPPETMRL RKYLFDVFHS TARKFGFEEY DSPVLESEEL DATA SEQUENCE YIRKAGEEIT EQMFNFITXX XHRVALRPEM TPSLARQLLA KGRSLLLPAK DATA SEQUENCE WYSIPQCWRY EAITRGRRRE HYQWNMDIIG VKSVSSEVEL VCAACTAMQS DATA SEQUENCE LGLSSKDVGV KINSRKILQT VVEXXXXXXD KFAPVCVIVX XXXXXPREEV DATA SEQUENCE VAQLAAIGLE SNVVDAITST LSLKTIDEIA QRXXXEHEAV RELRDFITQI DATA SEQUENCE EAYGFGDWVI FDASVVRGLA YYTGIVFEGF DRDGNFRALC GGGRYDNLLT DATA SEQUENCE TYGSPTAVPC VGFGFGDCVI VELLNEKKLL PELHHVVDDL VIPFDETMRP DATA SEQUENCE HALSILRRLR DAGRSADIVF DKKKVVQAFN YADRIGALRA VLVAPDEWAR DATA SEQUENCE GEVRVKMLRX XXXXXXXXXX XGIVLPVD 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.301 176.300 0.002 0.000 1.140 47 M CA 0.000 55.300 55.300 0.000 0.000 0.988 47 M CB 0.000 32.600 32.600 0.000 0.000 1.302 48 V N 0.203 120.118 119.914 0.002 0.000 3.237 48 V HA 0.595 4.716 4.120 0.001 0.000 0.305 48 V C 0.534 176.632 176.094 0.006 0.000 1.096 48 V CA 0.367 62.669 62.300 0.003 0.000 1.130 48 V CB 0.484 32.308 31.823 0.003 0.000 1.048 48 V HN 1.011 nan 8.190 nan 0.000 0.484 49 E N 1.325 121.530 120.200 0.008 0.000 2.463 49 E HA 0.249 4.599 4.350 0.001 0.000 0.248 49 E C 1.230 177.837 176.600 0.012 0.000 1.106 49 E CA 0.318 56.725 56.400 0.011 0.000 0.946 49 E CB -0.516 29.194 29.700 0.016 0.000 0.971 49 E HN 1.267 nan 8.360 nan 0.000 0.478 50 T N -0.118 114.442 114.554 0.009 0.000 3.055 50 T HA 0.001 4.351 4.350 0.001 0.000 0.265 50 T C 0.577 175.283 174.700 0.011 0.000 1.111 50 T CA 0.751 62.856 62.100 0.009 0.000 1.118 50 T CB 0.096 68.967 68.868 0.005 0.000 0.909 50 T HN 0.614 nan 8.240 nan 0.000 0.501 51 E N 2.568 122.775 120.200 0.013 0.000 2.318 51 E HA 0.355 4.705 4.350 0.001 0.000 0.265 51 E C -2.148 174.467 176.600 0.026 0.000 1.069 51 E CA -2.214 54.194 56.400 0.015 0.000 0.893 51 E CB 0.641 30.349 29.700 0.014 0.000 1.076 51 E HN 0.315 nan 8.360 nan 0.000 0.414 52 P HA 0.050 nan 4.420 nan 0.000 0.276 52 P C -0.435 176.905 177.300 0.067 0.000 1.252 52 P CA -0.432 62.699 63.100 0.052 0.000 0.802 52 P CB 0.492 32.227 31.700 0.058 0.000 1.035 53 V N 1.495 121.461 119.914 0.088 0.000 2.678 53 V HA -0.157 3.964 4.120 0.001 0.000 0.304 53 V C 1.216 177.386 176.094 0.127 0.000 1.086 53 V CA 0.659 63.026 62.300 0.111 0.000 1.246 53 V CB -0.846 31.057 31.823 0.134 0.000 0.861 53 V HN 0.634 nan 8.190 nan 0.000 0.491 54 Q N 4.220 124.090 119.800 0.117 0.000 2.549 54 Q HA 0.203 4.544 4.340 0.001 0.000 0.347 54 Q C 1.196 177.272 176.000 0.127 0.000 1.081 54 Q CA 1.618 57.483 55.803 0.104 0.000 1.093 54 Q CB -0.108 28.689 28.738 0.099 0.000 1.067 54 Q HN 1.193 nan 8.270 nan 0.000 0.398 55 G N 1.873 110.727 108.800 0.089 0.000 2.176 55 G HA2 -0.286 3.674 3.960 0.001 0.000 0.253 55 G HA3 -0.286 3.674 3.960 0.001 0.000 0.253 55 G C 0.043 174.988 174.900 0.075 0.000 0.979 55 G CA -0.037 45.113 45.100 0.084 0.000 0.641 55 G HN 0.770 nan 8.290 nan 0.000 0.530 56 C N 0.496 119.851 119.300 0.092 0.000 2.397 56 C HA 0.859 5.320 4.460 0.001 0.000 0.343 56 C C 0.640 175.650 174.990 0.034 0.000 1.188 56 C CA -1.063 58.001 59.018 0.077 0.000 1.992 56 C CB 1.331 29.185 27.740 0.190 0.000 2.358 56 C HN 0.514 nan 8.230 nan 0.000 0.518 57 R N 1.191 121.695 120.500 0.006 0.000 2.393 57 R HA 0.434 4.774 4.340 0.001 0.000 0.310 57 R C -1.062 175.127 176.300 -0.186 0.000 0.968 57 R CA -0.509 55.490 56.100 -0.168 0.000 0.867 57 R CB 0.923 30.993 30.300 -0.383 0.000 1.124 57 R HN 0.656 nan 8.270 nan 0.000 0.450 58 D N 1.606 121.884 120.400 -0.203 0.000 2.339 58 D HA 0.115 4.755 4.640 0.001 0.000 0.245 58 D C -0.504 175.566 176.300 -0.383 0.000 1.115 58 D CA 0.385 54.321 54.000 -0.106 0.000 0.917 58 D CB 0.627 41.400 40.800 -0.045 0.000 1.192 58 D HN 0.317 nan 8.370 nan 0.000 0.428 59 F N 1.809 121.774 119.950 0.024 0.000 2.550 59 F HA 0.248 4.775 4.527 0.001 0.000 0.348 59 F C -1.728 174.062 175.800 -0.016 0.000 1.219 59 F CA -1.604 56.394 58.000 -0.004 0.000 1.203 59 F CB 0.926 39.917 39.000 -0.015 0.000 1.436 59 F HN -0.013 nan 8.300 nan 0.000 0.541 60 P HA 0.168 nan 4.420 nan 0.000 0.273 60 P C -2.262 175.058 177.300 0.035 0.000 1.250 60 P CA -1.213 61.910 63.100 0.039 0.000 0.793 60 P CB 0.753 32.454 31.700 0.001 0.000 1.011 61 P HA -0.215 nan 4.420 nan 0.000 0.215 61 P C 1.522 178.816 177.300 -0.010 0.000 1.153 61 P CA 1.843 64.937 63.100 -0.010 0.000 0.853 61 P CB -0.195 31.477 31.700 -0.046 0.000 0.788 62 E N -0.984 119.206 120.200 -0.017 0.000 2.065 62 E HA -0.208 4.142 4.350 0.001 0.000 0.201 62 E C 1.522 178.102 176.600 -0.033 0.000 1.016 62 E CA 2.064 58.444 56.400 -0.033 0.000 0.818 62 E CB -1.801 27.877 29.700 -0.037 0.000 0.749 62 E HN 0.193 nan 8.360 nan 0.000 0.453 63 T N 0.154 114.701 114.554 -0.012 0.000 2.942 63 T HA -0.016 4.334 4.350 0.001 0.000 0.265 63 T C 1.655 176.406 174.700 0.086 0.000 1.062 63 T CA 1.149 63.252 62.100 0.005 0.000 1.139 63 T CB -0.139 68.702 68.868 -0.045 0.000 0.883 63 T HN 0.063 nan 8.240 nan 0.000 0.468 64 M N 1.253 120.915 119.600 0.103 0.000 2.296 64 M HA 0.167 4.648 4.480 0.001 0.000 0.265 64 M C 2.061 178.346 176.300 -0.025 0.000 1.064 64 M CA 1.209 56.550 55.300 0.070 0.000 1.109 64 M CB -0.362 32.265 32.600 0.045 0.000 1.396 64 M HN -0.064 nan 8.290 nan 0.000 0.430 65 R N -0.654 119.837 120.500 -0.016 0.000 2.096 65 R HA -0.132 4.209 4.340 0.001 0.000 0.235 65 R C 1.943 178.224 176.300 -0.032 0.000 1.127 65 R CA 1.513 57.597 56.100 -0.025 0.000 0.968 65 R CB -0.544 29.738 30.300 -0.031 0.000 0.861 65 R HN 0.416 nan 8.270 nan 0.000 0.440 66 L N 0.733 121.928 121.223 -0.047 0.000 2.156 66 L HA -0.058 4.282 4.340 0.001 0.000 0.208 66 L C 2.224 179.070 176.870 -0.040 0.000 1.095 66 L CA 1.660 56.474 54.840 -0.043 0.000 0.770 66 L CB -0.449 41.575 42.059 -0.058 0.000 0.914 66 L HN 0.067 nan 8.230 nan 0.000 0.439 67 R N -0.297 120.128 120.500 -0.125 0.000 2.066 67 R HA -0.213 4.127 4.340 0.001 0.000 0.232 67 R C 2.385 178.351 176.300 -0.558 0.000 1.131 67 R CA 1.801 57.649 56.100 -0.420 0.000 0.955 67 R CB -0.274 29.702 30.300 -0.540 0.000 0.851 67 R HN 0.281 nan 8.270 nan 0.000 0.432 68 K N -0.597 119.615 120.400 -0.314 0.000 2.209 68 K HA -0.217 4.103 4.320 0.001 0.000 0.204 68 K C 1.886 178.440 176.600 -0.077 0.000 1.048 68 K CA 1.547 57.725 56.287 -0.181 0.000 0.940 68 K CB -0.247 32.201 32.500 -0.086 0.000 0.729 68 K HN 0.338 nan 8.250 nan 0.000 0.451 69 Y N 0.147 120.338 120.300 -0.181 0.000 2.220 69 Y HA -0.148 4.402 4.550 0.001 0.000 0.291 69 Y C 1.736 177.505 175.900 -0.218 0.000 1.129 69 Y CA 1.053 59.060 58.100 -0.155 0.000 1.161 69 Y CB -0.106 38.278 38.460 -0.126 0.000 0.997 69 Y HN 0.059 nan 8.280 nan 0.000 0.522 70 L N -0.527 120.572 121.223 -0.206 0.000 2.027 70 L HA -0.120 4.220 4.340 0.001 0.000 0.206 70 L C 1.905 178.360 176.870 -0.692 0.000 1.074 70 L CA 1.782 56.347 54.840 -0.459 0.000 0.745 70 L CB -1.277 40.658 42.059 -0.207 0.000 0.898 70 L HN 0.205 nan 8.230 nan 0.000 0.433 71 F N 0.136 119.737 119.950 -0.581 0.000 2.333 71 F HA -0.128 4.400 4.527 0.001 0.000 0.300 71 F C 2.245 177.791 175.800 -0.424 0.000 1.083 71 F CA 0.799 58.512 58.000 -0.478 0.000 1.395 71 F CB -1.139 37.737 39.000 -0.208 0.000 1.056 71 F HN 0.233 nan 8.300 nan 0.000 0.529 72 D N -0.379 119.917 120.400 -0.173 0.000 2.183 72 D HA -0.087 4.553 4.640 0.001 0.000 0.203 72 D C 2.516 178.624 176.300 -0.320 0.000 0.969 72 D CA 0.699 54.606 54.000 -0.154 0.000 0.842 72 D CB -0.170 40.538 40.800 -0.152 0.000 0.957 72 D HN 0.060 nan 8.370 nan 0.000 0.484 73 V N 0.719 120.296 119.914 -0.562 0.000 2.427 73 V HA -0.196 3.924 4.120 0.001 0.000 0.248 73 V C 1.963 177.651 176.094 -0.676 0.000 1.051 73 V CA 1.052 62.996 62.300 -0.592 0.000 1.048 73 V CB -0.436 30.986 31.823 -0.668 0.000 0.666 73 V HN 0.067 nan 8.190 nan 0.000 0.456 74 F N -0.139 119.280 119.950 -0.885 0.000 2.084 74 F HA -0.095 4.433 4.527 0.001 0.000 0.296 74 F C 2.571 177.662 175.800 -1.182 0.000 1.111 74 F CA 1.241 58.258 58.000 -1.638 0.000 1.224 74 F CB -1.437 36.464 39.000 -1.832 0.000 0.991 74 F HN 0.236 nan 8.300 nan 0.000 0.471 75 H N -0.900 117.912 119.070 -0.429 0.000 2.319 75 H HA -0.130 4.426 4.556 0.001 0.000 0.299 75 H C 2.537 177.710 175.328 -0.258 0.000 1.092 75 H CA 1.749 57.633 56.048 -0.273 0.000 1.302 75 H CB -0.789 28.924 29.762 -0.082 0.000 1.373 75 H HN 0.218 nan 8.280 nan 0.000 0.497 76 S N -0.257 115.383 115.700 -0.100 0.000 2.423 76 S HA -0.101 4.370 4.470 0.001 0.000 0.231 76 S C 2.044 176.603 174.600 -0.067 0.000 1.014 76 S CA 1.497 59.654 58.200 -0.072 0.000 0.965 76 S CB -0.128 63.017 63.200 -0.091 0.000 0.785 76 S HN 0.409 nan 8.310 nan 0.000 0.495 77 T N 1.771 116.223 114.554 -0.170 0.000 2.851 77 T HA 0.202 4.553 4.350 0.001 0.000 0.262 77 T C 2.161 176.819 174.700 -0.070 0.000 1.043 77 T CA 1.000 63.036 62.100 -0.106 0.000 1.140 77 T CB -0.683 68.061 68.868 -0.205 0.000 0.872 77 T HN 0.498 nan 8.240 nan 0.000 0.446 78 A N 2.084 124.781 122.820 -0.205 0.000 1.892 78 A HA -0.211 4.109 4.320 0.001 0.000 0.218 78 A C 2.299 179.917 177.584 0.056 0.000 1.188 78 A CA 1.961 53.846 52.037 -0.253 0.000 0.631 78 A CB -0.630 17.734 19.000 -1.060 0.000 0.822 78 A HN 0.386 nan 8.150 nan 0.000 0.447 79 R N -0.582 119.942 120.500 0.040 0.000 2.066 79 R HA -0.155 4.186 4.340 0.001 0.000 0.232 79 R C 2.517 178.939 176.300 0.202 0.000 1.131 79 R CA 2.093 58.276 56.100 0.138 0.000 0.955 79 R CB -0.348 30.006 30.300 0.090 0.000 0.851 79 R HN 0.485 nan 8.270 nan 0.000 0.432 80 K N 0.019 120.551 120.400 0.221 0.000 2.211 80 K HA -0.102 4.219 4.320 0.001 0.000 0.203 80 K C 1.748 178.551 176.600 0.339 0.000 1.050 80 K CA 1.546 57.985 56.287 0.252 0.000 0.945 80 K CB -0.762 31.891 32.500 0.254 0.000 0.732 80 K HN 0.335 nan 8.250 nan 0.000 0.451 81 F N -0.022 120.036 119.950 0.181 0.000 2.797 81 F HA 0.258 4.785 4.527 0.001 0.000 0.302 81 F C 1.635 177.679 175.800 0.407 0.000 1.130 81 F CA 0.310 58.479 58.000 0.281 0.000 1.387 81 F CB 0.539 39.693 39.000 0.257 0.000 1.107 81 F HN 0.384 nan 8.300 nan 0.000 0.577 82 G N 0.578 109.662 108.800 0.473 0.000 2.182 82 G HA2 -0.307 3.653 3.960 0.001 0.000 0.248 82 G HA3 -0.307 3.653 3.960 0.001 0.000 0.248 82 G C -0.138 174.960 174.900 0.330 0.000 1.042 82 G CA -0.523 44.767 45.100 0.317 0.000 0.775 82 G HN 0.158 nan 8.290 nan 0.000 0.501 83 F N 0.760 120.845 119.950 0.224 0.000 2.375 83 F HA 0.523 5.050 4.527 0.001 0.000 0.333 83 F C 0.987 177.019 175.800 0.388 0.000 1.104 83 F CA -0.818 57.360 58.000 0.297 0.000 1.149 83 F CB 0.989 40.158 39.000 0.281 0.000 1.190 83 F HN 0.144 nan 8.300 nan 0.000 0.533 84 E N 1.228 121.731 120.200 0.505 0.000 2.175 84 E HA 0.184 4.535 4.350 0.001 0.000 0.278 84 E C -0.725 176.014 176.600 0.231 0.000 0.969 84 E CA -0.758 55.833 56.400 0.319 0.000 0.796 84 E CB 1.585 31.315 29.700 0.049 0.000 1.104 84 E HN 0.535 nan 8.360 nan 0.000 0.395 85 E N 2.506 122.711 120.200 0.009 0.000 2.373 85 E HA 0.119 4.469 4.350 0.001 0.000 0.267 85 E C -1.187 175.225 176.600 -0.313 0.000 1.032 85 E CA -0.096 55.978 56.400 -0.543 0.000 0.889 85 E CB 0.530 29.914 29.700 -0.527 0.000 0.984 85 E HN 0.420 nan 8.360 nan 0.000 0.425 86 Y N 0.940 120.967 120.300 -0.454 0.000 2.665 86 Y HA 0.737 5.288 4.550 0.000 0.000 0.336 86 Y C -0.961 174.818 175.900 -0.202 0.000 1.085 86 Y CA -1.166 56.717 58.100 -0.361 0.000 1.096 86 Y CB 1.712 39.907 38.460 -0.441 0.000 1.301 86 Y HN 0.428 nan 8.280 nan 0.000 0.493 87 D N -0.582 119.744 120.400 -0.124 0.000 2.653 87 D HA 0.653 5.294 4.640 0.001 0.000 0.258 87 D C -1.683 174.651 176.300 0.056 0.000 1.252 87 D CA -0.223 53.698 54.000 -0.133 0.000 0.777 87 D CB 2.222 42.947 40.800 -0.125 0.000 1.339 87 D HN 0.929 nan 8.370 nan 0.000 0.422 88 S N 0.224 115.960 115.700 0.060 0.000 2.656 88 S HA 0.800 5.271 4.470 0.001 0.000 0.273 88 S C -2.846 171.795 174.600 0.069 0.000 1.168 88 S CA -1.315 56.937 58.200 0.087 0.000 0.817 88 S CB 1.092 64.373 63.200 0.135 0.000 1.146 88 S HN 0.325 nan 8.310 nan 0.000 0.475 89 P HA 0.186 nan 4.420 nan 0.000 0.271 89 P C 1.351 178.702 177.300 0.086 0.000 1.216 89 P CA -0.569 62.572 63.100 0.067 0.000 0.776 89 P CB 0.433 32.171 31.700 0.062 0.000 0.881 90 V N 1.255 121.218 119.914 0.083 0.000 2.594 90 V HA -0.131 3.989 4.120 0.001 0.000 0.253 90 V C 0.912 177.057 176.094 0.085 0.000 1.069 90 V CA 1.330 63.690 62.300 0.099 0.000 1.082 90 V CB -1.004 30.878 31.823 0.098 0.000 0.680 90 V HN 0.269 nan 8.190 nan 0.000 0.469 91 L N 2.020 123.285 121.223 0.071 0.000 2.295 91 L HA 0.471 4.812 4.340 0.001 0.000 0.288 91 L C 0.160 177.079 176.870 0.082 0.000 1.079 91 L CA 0.442 55.321 54.840 0.064 0.000 0.830 91 L CB 0.049 42.158 42.059 0.084 0.000 1.200 91 L HN 0.386 nan 8.230 nan 0.000 0.438 92 E N 1.283 121.553 120.200 0.116 0.000 2.299 92 E HA 0.330 4.680 4.350 0.001 0.000 0.260 92 E C -0.770 175.901 176.600 0.118 0.000 0.944 92 E CA -0.644 55.843 56.400 0.144 0.000 0.815 92 E CB 2.011 31.861 29.700 0.250 0.000 1.252 92 E HN 0.399 nan 8.360 nan 0.000 0.418 93 S N 0.223 115.962 115.700 0.064 0.000 2.549 93 S HA -0.024 4.446 4.470 0.001 0.000 0.279 93 S C 1.096 175.728 174.600 0.052 0.000 1.321 93 S CA 0.020 58.235 58.200 0.025 0.000 1.054 93 S CB 0.790 63.977 63.200 -0.022 0.000 0.899 93 S HN 0.592 nan 8.310 nan 0.000 0.497 94 E N 3.321 123.541 120.200 0.033 0.000 2.058 94 E HA -0.202 4.149 4.350 0.001 0.000 0.194 94 E C 2.295 178.930 176.600 0.059 0.000 0.997 94 E CA 1.732 58.179 56.400 0.079 0.000 0.801 94 E CB -0.523 29.175 29.700 -0.002 0.000 0.746 94 E HN 0.958 nan 8.360 nan 0.000 0.450 95 E N 0.791 120.981 120.200 -0.017 0.000 2.169 95 E HA -0.259 4.091 4.350 0.001 0.000 0.202 95 E C 1.861 178.444 176.600 -0.028 0.000 1.016 95 E CA 1.636 58.019 56.400 -0.028 0.000 0.817 95 E CB -1.048 28.621 29.700 -0.052 0.000 0.736 95 E HN 0.240 nan 8.360 nan 0.000 0.462 96 L N -0.891 120.275 121.223 -0.096 0.000 2.042 96 L HA -0.090 4.250 4.340 0.001 0.000 0.210 96 L C 2.433 179.183 176.870 -0.199 0.000 1.076 96 L CA 1.998 56.721 54.840 -0.195 0.000 0.749 96 L CB -0.490 41.273 42.059 -0.494 0.000 0.893 96 L HN 0.555 nan 8.230 nan 0.000 0.432 97 Y N -2.111 118.241 120.300 0.086 0.000 2.301 97 Y HA 0.005 4.555 4.550 0.001 0.000 0.295 97 Y C 2.343 178.260 175.900 0.028 0.000 1.119 97 Y CA 0.837 58.978 58.100 0.069 0.000 1.162 97 Y CB -0.395 38.085 38.460 0.033 0.000 1.046 97 Y HN 0.049 nan 8.280 nan 0.000 0.538 98 I N 0.283 120.939 120.570 0.143 0.000 2.335 98 I HA -0.306 3.864 4.170 0.001 0.000 0.251 98 I C 2.623 178.743 176.117 0.004 0.000 1.129 98 I CA 1.336 62.670 61.300 0.058 0.000 1.402 98 I CB -0.094 37.926 38.000 0.033 0.000 1.069 98 I HN 0.172 nan 8.210 nan 0.000 0.424 99 R N 1.047 121.536 120.500 -0.019 0.000 2.189 99 R HA -0.159 4.181 4.340 0.001 0.000 0.218 99 R C 2.357 178.555 176.300 -0.170 0.000 1.074 99 R CA 1.415 57.455 56.100 -0.100 0.000 0.991 99 R CB -0.072 30.150 30.300 -0.130 0.000 0.883 99 R HN 0.377 nan 8.270 nan 0.000 0.457 100 K N 0.007 120.353 120.400 -0.090 0.000 1.991 100 K HA 0.038 4.359 4.320 0.001 0.000 0.207 100 K C 1.652 178.219 176.600 -0.055 0.000 1.045 100 K CA 1.486 57.727 56.287 -0.077 0.000 0.937 100 K CB -0.590 31.955 32.500 0.075 0.000 0.720 100 K HN 0.340 nan 8.250 nan 0.000 0.438 101 A N -1.244 121.563 122.820 -0.022 0.000 2.508 101 A HA 0.562 4.882 4.320 0.001 0.000 0.250 101 A C 1.147 178.716 177.584 -0.024 0.000 1.208 101 A CA 0.905 52.923 52.037 -0.031 0.000 0.960 101 A CB -0.034 18.944 19.000 -0.037 0.000 1.099 101 A HN 1.814 nan 8.150 nan 0.000 0.542 102 G N -0.330 108.459 108.800 -0.018 0.000 2.661 102 G HA2 -0.122 3.839 3.960 0.001 0.000 0.685 102 G HA3 -0.122 3.839 3.960 0.001 0.000 0.685 102 G C 0.116 175.012 174.900 -0.007 0.000 1.298 102 G CA -0.022 45.068 45.100 -0.017 0.000 0.855 102 G HN 0.164 nan 8.290 nan 0.000 0.560 103 E N 0.403 120.598 120.200 -0.009 0.000 2.160 103 E HA -0.152 4.198 4.350 0.001 0.000 0.195 103 E C 2.314 178.911 176.600 -0.005 0.000 0.991 103 E CA 1.754 58.151 56.400 -0.006 0.000 0.810 103 E CB -0.122 29.572 29.700 -0.009 0.000 0.742 103 E HN 0.799 nan 8.360 nan 0.000 0.466 104 E N 1.464 121.659 120.200 -0.008 0.000 2.147 104 E HA -0.258 4.093 4.350 0.001 0.000 0.199 104 E C 2.175 178.770 176.600 -0.008 0.000 1.005 104 E CA 1.759 58.153 56.400 -0.010 0.000 0.810 104 E CB -0.912 28.779 29.700 -0.015 0.000 0.736 104 E HN 0.579 nan 8.360 nan 0.000 0.460 105 I N 0.765 121.333 120.570 -0.004 0.000 2.676 105 I HA -0.122 4.049 4.170 0.001 0.000 0.259 105 I C 2.047 178.159 176.117 -0.008 0.000 1.194 105 I CA 1.465 62.762 61.300 -0.005 0.000 1.473 105 I CB -1.003 37.000 38.000 0.005 0.000 1.096 105 I HN 0.127 nan 8.210 nan 0.000 0.443 106 T N -1.282 113.270 114.554 -0.004 0.000 2.996 106 T HA -0.120 4.231 4.350 0.001 0.000 0.271 106 T C 1.365 176.050 174.700 -0.026 0.000 1.126 106 T CA 1.599 63.691 62.100 -0.014 0.000 1.103 106 T CB -0.436 68.425 68.868 -0.011 0.000 0.870 106 T HN 0.616 nan 8.240 nan 0.000 0.528 107 E N 0.676 120.868 120.200 -0.014 0.000 2.251 107 E HA 0.101 4.452 4.350 0.001 0.000 0.194 107 E C 1.729 178.343 176.600 0.025 0.000 0.964 107 E CA 0.166 56.565 56.400 -0.001 0.000 0.868 107 E CB 0.160 29.865 29.700 0.009 0.000 0.828 107 E HN 0.541 nan 8.360 nan 0.000 0.481 108 Q N 0.833 120.638 119.800 0.009 0.000 2.244 108 Q HA 0.189 4.530 4.340 0.001 0.000 0.239 108 Q C -0.007 175.993 176.000 -0.000 0.000 0.890 108 Q CA 0.060 55.874 55.803 0.018 0.000 0.964 108 Q CB -0.068 28.668 28.738 -0.004 0.000 1.076 108 Q HN 0.283 nan 8.270 nan 0.000 0.447 109 M N -3.370 116.201 119.600 -0.047 0.000 2.773 109 M HA 0.418 4.898 4.480 0.001 0.000 0.270 109 M C -1.553 174.631 176.300 -0.193 0.000 1.238 109 M CA -0.960 54.295 55.300 -0.074 0.000 0.832 109 M CB 1.189 33.769 32.600 -0.035 0.000 1.672 109 M HN -0.210 nan 8.290 nan 0.000 0.480 110 F N 2.460 122.399 119.950 -0.019 0.000 2.464 110 F HA 0.377 4.904 4.527 0.001 0.000 0.353 110 F C 0.257 176.015 175.800 -0.070 0.000 1.191 110 F CA -0.220 57.742 58.000 -0.064 0.000 1.147 110 F CB -0.110 38.886 39.000 -0.008 0.000 1.294 110 F HN 0.438 nan 8.300 nan 0.000 0.583 111 N N 4.374 123.093 118.700 0.032 0.000 2.489 111 N HA 0.650 5.391 4.740 0.001 0.000 0.284 111 N C -0.689 174.872 175.510 0.085 0.000 1.158 111 N CA -0.261 52.748 53.050 -0.068 0.000 0.965 111 N CB 2.062 40.511 38.487 -0.064 0.000 1.195 111 N HN 0.453 nan 8.380 nan 0.000 0.506 112 F N -1.932 118.022 119.950 0.006 0.000 2.807 112 F HA 0.569 5.096 4.527 0.000 0.000 0.316 112 F C -1.719 174.095 175.800 0.023 0.000 1.162 112 F CA -1.273 56.728 58.000 0.002 0.000 0.910 112 F CB 0.465 39.459 39.000 -0.010 0.000 1.314 112 F HN 0.105 nan 8.300 nan 0.000 0.454 113 I N 1.115 121.861 120.570 0.292 0.000 2.648 113 I HA 0.774 4.944 4.170 0.001 0.000 0.304 113 I C 0.267 176.507 176.117 0.206 0.000 1.009 113 I CA -0.305 61.103 61.300 0.180 0.000 1.114 113 I CB 2.266 40.334 38.000 0.113 0.000 1.293 113 I HN 0.929 nan 8.210 nan 0.000 0.449 119 R N 2.936 123.412 120.500 -0.040 0.000 2.460 119 R HA 0.593 4.933 4.340 0.001 0.000 0.303 119 R C -0.269 175.996 176.300 -0.058 0.000 0.968 119 R CA -0.919 55.162 56.100 -0.031 0.000 0.889 119 R CB 2.192 32.455 30.300 -0.062 0.000 1.123 119 R HN 0.302 nan 8.270 nan 0.000 0.455 120 V N -1.439 118.378 119.914 -0.162 0.000 3.159 120 V HA 0.996 5.116 4.120 0.001 0.000 0.308 120 V C -1.111 174.705 176.094 -0.463 0.000 1.190 120 V CA -1.025 61.138 62.300 -0.230 0.000 1.037 120 V CB 2.080 33.791 31.823 -0.188 0.000 1.060 120 V HN 0.869 nan 8.190 nan 0.000 0.437 121 A N 2.039 124.687 122.820 -0.287 0.000 2.549 121 A HA 0.845 5.166 4.320 0.001 0.000 0.297 121 A C -1.081 176.431 177.584 -0.119 0.000 1.061 121 A CA -0.822 51.071 52.037 -0.240 0.000 0.690 121 A CB 1.666 20.604 19.000 -0.103 0.000 1.287 121 A HN 1.114 nan 8.150 nan 0.000 0.402 122 L N 2.955 124.148 121.223 -0.051 0.000 2.361 122 L HA 0.327 4.668 4.340 0.001 0.000 0.278 122 L C 1.245 178.143 176.870 0.046 0.000 1.113 122 L CA -0.486 54.352 54.840 -0.003 0.000 0.849 122 L CB 0.485 42.466 42.059 -0.130 0.000 1.155 122 L HN 0.860 nan 8.230 nan 0.000 0.452 123 R N 5.167 125.692 120.500 0.041 0.000 2.570 123 R HA 0.104 4.444 4.340 0.001 0.000 0.277 123 R C -2.150 174.138 176.300 -0.019 0.000 1.039 123 R CA -1.033 55.007 56.100 -0.100 0.000 1.065 123 R CB 0.408 30.769 30.300 0.101 0.000 0.964 123 R HN 0.347 nan 8.270 nan 0.000 0.428 124 P HA -0.002 nan 4.420 nan 0.000 0.245 124 P C -0.811 176.514 177.300 0.041 0.000 1.199 124 P CA 0.736 63.832 63.100 -0.007 0.000 0.807 124 P CB 0.413 32.077 31.700 -0.060 0.000 1.002 125 E N -2.663 117.560 120.200 0.037 0.000 2.430 125 E HA 0.408 4.759 4.350 0.001 0.000 0.279 125 E C 0.134 176.828 176.600 0.157 0.000 1.003 125 E CA -0.877 55.584 56.400 0.102 0.000 0.801 125 E CB 0.447 30.202 29.700 0.091 0.000 1.313 125 E HN -0.352 nan 8.360 nan 0.000 0.459 126 M N 0.747 120.432 119.600 0.142 0.000 2.394 126 M HA 0.079 4.559 4.480 0.001 0.000 0.266 126 M C 1.490 177.889 176.300 0.165 0.000 1.098 126 M CA 1.772 57.168 55.300 0.160 0.000 1.149 126 M CB -0.287 32.396 32.600 0.139 0.000 1.369 126 M HN 0.749 nan 8.290 nan 0.000 0.450 127 T N 1.443 116.076 114.554 0.132 0.000 2.699 127 T HA -0.092 4.258 4.350 0.001 0.000 0.268 127 T C -0.952 173.721 174.700 -0.045 0.000 1.036 127 T CA 1.805 63.945 62.100 0.066 0.000 1.147 127 T CB -1.471 67.415 68.868 0.030 0.000 0.862 127 T HN 0.301 nan 8.240 nan 0.000 0.446 128 P HA 0.053 nan 4.420 nan 0.000 0.222 128 P C 1.510 178.591 177.300 -0.365 0.000 1.147 128 P CA 0.830 63.718 63.100 -0.352 0.000 0.790 128 P CB -0.076 31.464 31.700 -0.266 0.000 0.780 129 S N -0.575 115.062 115.700 -0.105 0.000 2.371 129 S HA -0.087 4.383 4.470 0.001 0.000 0.224 129 S C 1.711 176.295 174.600 -0.026 0.000 1.029 129 S CA 0.603 58.782 58.200 -0.035 0.000 0.978 129 S CB -1.117 62.150 63.200 0.112 0.000 0.833 129 S HN 0.071 nan 8.310 nan 0.000 0.466 130 L N 2.423 123.658 121.223 0.020 0.000 1.978 130 L HA -0.200 4.141 4.340 0.001 0.000 0.218 130 L C 2.409 179.174 176.870 -0.175 0.000 1.075 130 L CA 2.241 57.038 54.840 -0.071 0.000 0.767 130 L CB -1.145 40.881 42.059 -0.056 0.000 0.890 130 L HN 0.265 nan 8.230 nan 0.000 0.434 131 A N -0.500 122.179 122.820 -0.236 0.000 1.903 131 A HA -0.341 3.980 4.320 0.001 0.000 0.219 131 A C 2.564 179.991 177.584 -0.262 0.000 1.191 131 A CA 2.374 54.239 52.037 -0.286 0.000 0.638 131 A CB -0.845 17.861 19.000 -0.490 0.000 0.823 131 A HN 0.579 nan 8.150 nan 0.000 0.451 132 R N -0.802 119.518 120.500 -0.300 0.000 2.120 132 R HA -0.153 4.188 4.340 0.001 0.000 0.234 132 R C 2.350 178.598 176.300 -0.087 0.000 1.123 132 R CA 1.695 57.681 56.100 -0.190 0.000 0.975 132 R CB -0.245 29.942 30.300 -0.187 0.000 0.866 132 R HN 0.725 nan 8.270 nan 0.000 0.446 133 Q N 0.109 119.878 119.800 -0.051 0.000 2.062 133 Q HA -0.084 4.256 4.340 0.001 0.000 0.196 133 Q C 2.320 178.314 176.000 -0.010 0.000 0.967 133 Q CA 1.238 57.063 55.803 0.037 0.000 0.832 133 Q CB 0.010 28.856 28.738 0.180 0.000 0.899 133 Q HN 0.355 nan 8.270 nan 0.000 0.442 134 L N 0.636 121.769 121.223 -0.151 0.000 2.013 134 L HA -0.257 4.084 4.340 0.001 0.000 0.212 134 L C 2.411 179.203 176.870 -0.131 0.000 1.073 134 L CA 1.167 55.855 54.840 -0.253 0.000 0.753 134 L CB -0.578 41.261 42.059 -0.367 0.000 0.890 134 L HN 0.243 nan 8.230 nan 0.000 0.432 135 L N -0.453 120.709 121.223 -0.101 0.000 2.042 135 L HA -0.247 4.094 4.340 0.001 0.000 0.210 135 L C 2.904 179.755 176.870 -0.032 0.000 1.076 135 L CA 1.213 56.019 54.840 -0.057 0.000 0.749 135 L CB -0.804 41.230 42.059 -0.042 0.000 0.893 135 L HN 0.287 nan 8.230 nan 0.000 0.432 136 A N 0.026 122.833 122.820 -0.021 0.000 1.908 136 A HA -0.227 4.093 4.320 0.001 0.000 0.218 136 A C 2.322 179.912 177.584 0.010 0.000 1.181 136 A CA 1.727 53.765 52.037 0.002 0.000 0.627 136 A CB -0.353 18.658 19.000 0.019 0.000 0.818 136 A HN 0.339 nan 8.150 nan 0.000 0.445 137 K N -1.098 119.309 120.400 0.012 0.000 2.217 137 K HA 0.129 4.449 4.320 0.001 0.000 0.202 137 K C 1.481 178.080 176.600 -0.001 0.000 1.051 137 K CA 0.560 56.859 56.287 0.020 0.000 0.952 137 K CB -0.514 32.008 32.500 0.038 0.000 0.736 137 K HN 0.656 nan 8.250 nan 0.000 0.453 138 G N 0.510 109.298 108.800 -0.020 0.000 2.566 138 G HA2 -0.469 3.491 3.960 0.001 0.000 0.280 138 G HA3 -0.469 3.491 3.960 0.001 0.000 0.280 138 G C 0.930 175.814 174.900 -0.026 0.000 1.225 138 G CA 1.277 46.364 45.100 -0.022 0.000 0.966 138 G HN 0.374 nan 8.290 nan 0.000 0.560 139 R N -0.104 120.386 120.500 -0.017 0.000 2.193 139 R HA 0.157 4.498 4.340 0.001 0.000 0.229 139 R C 3.171 179.464 176.300 -0.011 0.000 1.110 139 R CA 2.897 58.987 56.100 -0.016 0.000 0.988 139 R CB -1.409 28.885 30.300 -0.010 0.000 0.871 139 R HN 2.151 nan 8.270 nan 0.000 0.458 140 S N 0.061 115.760 115.700 -0.003 0.000 2.474 140 S HA 0.078 4.548 4.470 0.001 0.000 0.235 140 S C 1.056 175.665 174.600 0.015 0.000 0.997 140 S CA 0.170 58.376 58.200 0.009 0.000 0.949 140 S CB -0.389 62.821 63.200 0.017 0.000 0.766 140 S HN 0.512 nan 8.310 nan 0.000 0.517 141 L N 3.442 124.666 121.223 0.000 0.000 2.513 141 L HA 0.244 4.584 4.340 0.001 0.000 0.272 141 L C -0.258 176.605 176.870 -0.011 0.000 1.187 141 L CA -0.069 54.769 54.840 -0.004 0.000 0.895 141 L CB 0.494 42.506 42.059 -0.078 0.000 1.147 141 L HN 0.487 nan 8.230 nan 0.000 0.483 142 L N 4.800 126.034 121.223 0.018 0.000 2.278 142 L HA 0.458 4.799 4.340 0.001 0.000 0.287 142 L C -0.588 176.277 176.870 -0.008 0.000 1.072 142 L CA -0.453 54.395 54.840 0.013 0.000 0.819 142 L CB 0.577 42.658 42.059 0.035 0.000 1.176 142 L HN 0.451 nan 8.230 nan 0.000 0.435 143 L N 4.684 125.891 121.223 -0.026 0.000 2.325 143 L HA 0.585 4.926 4.340 0.001 0.000 0.279 143 L C -1.618 175.235 176.870 -0.027 0.000 1.054 143 L CA -1.794 53.019 54.840 -0.044 0.000 0.804 143 L CB 1.310 43.337 42.059 -0.053 0.000 1.200 143 L HN 0.583 nan 8.230 nan 0.000 0.436 144 P HA 0.359 nan 4.420 nan 0.000 0.279 144 P C -1.167 176.100 177.300 -0.056 0.000 1.239 144 P CA -0.427 62.640 63.100 -0.055 0.000 0.789 144 P CB 1.479 33.150 31.700 -0.049 0.000 0.933 145 A N 3.091 125.850 122.820 -0.102 0.000 2.303 145 A HA 0.460 4.781 4.320 0.001 0.000 0.320 145 A C -0.118 177.415 177.584 -0.086 0.000 1.192 145 A CA -0.753 51.245 52.037 -0.065 0.000 0.821 145 A CB 0.762 19.613 19.000 -0.247 0.000 1.188 145 A HN 0.470 nan 8.150 nan 0.000 0.492 146 K N 2.771 123.168 120.400 -0.005 0.000 2.354 146 K HA 0.255 4.575 4.320 0.001 0.000 0.257 146 K C -1.792 174.945 176.600 0.228 0.000 1.062 146 K CA -0.111 56.009 56.287 -0.277 0.000 0.971 146 K CB 1.021 32.908 32.500 -1.021 0.000 1.305 146 K HN 0.640 nan 8.250 nan 0.000 0.449 147 W N 3.495 124.835 121.300 0.067 0.000 2.429 147 W HA 0.255 4.915 4.660 0.000 0.000 0.314 147 W C -0.052 176.818 176.519 0.584 0.000 1.062 147 W CA -0.947 56.551 57.345 0.256 0.000 1.211 147 W CB 0.527 29.933 29.460 -0.090 0.000 1.305 147 W HN 0.432 nan 8.180 nan 0.000 0.476 148 Y N 0.768 121.485 120.300 0.695 0.000 2.602 148 Y HA 0.843 5.394 4.550 0.001 0.000 0.342 148 Y C -0.441 175.560 175.900 0.169 0.000 1.029 148 Y CA -1.482 56.902 58.100 0.474 0.000 1.080 148 Y CB 1.744 40.449 38.460 0.409 0.000 1.284 148 Y HN 0.353 nan 8.280 nan 0.000 0.485 149 S N 1.407 116.999 115.700 -0.179 0.000 2.611 149 S HA 0.629 5.100 4.470 0.001 0.000 0.268 149 S C -1.423 173.097 174.600 -0.134 0.000 1.156 149 S CA -0.991 56.895 58.200 -0.524 0.000 0.817 149 S CB 1.163 63.735 63.200 -1.046 0.000 1.122 149 S HN 0.785 nan 8.310 nan 0.000 0.466 150 I N 1.357 121.803 120.570 -0.207 0.000 2.954 150 I HA 0.313 4.483 4.170 0.001 0.000 0.312 150 I C -2.584 173.485 176.117 -0.080 0.000 1.391 150 I CA -1.765 59.412 61.300 -0.206 0.000 0.906 150 I CB 0.841 38.505 38.000 -0.561 0.000 2.079 150 I HN 0.390 nan 8.210 nan 0.000 0.618 151 P HA 0.061 nan 4.420 nan 0.000 0.275 151 P C -0.647 176.649 177.300 -0.005 0.000 1.228 151 P CA -0.047 63.051 63.100 -0.004 0.000 0.786 151 P CB 1.185 32.861 31.700 -0.040 0.000 0.927 152 Q N 1.189 120.948 119.800 -0.069 0.000 2.293 152 Q HA 0.376 4.717 4.340 0.001 0.000 0.251 152 Q C -1.162 174.616 176.000 -0.371 0.000 0.930 152 Q CA -0.165 55.327 55.803 -0.519 0.000 0.893 152 Q CB 0.585 28.897 28.738 -0.710 0.000 1.215 152 Q HN 0.530 nan 8.270 nan 0.000 0.425 153 C N 2.963 121.865 119.300 -0.664 0.000 2.898 153 C HA 0.576 5.036 4.460 0.001 0.000 0.304 153 C C -1.532 173.126 174.990 -0.554 0.000 1.237 153 C CA -0.885 57.879 59.018 -0.424 0.000 1.529 153 C CB 0.756 28.268 27.740 -0.380 0.000 2.021 153 C HN 0.923 nan 8.230 nan 0.000 0.474 154 W N 1.236 122.508 121.300 -0.046 0.000 2.683 154 W HA 0.729 5.389 4.660 0.001 0.000 0.329 154 W C 0.069 176.745 176.519 0.260 0.000 1.037 154 W CA -0.402 57.017 57.345 0.125 0.000 1.232 154 W CB 0.982 30.473 29.460 0.051 0.000 1.390 154 W HN 0.483 nan 8.180 nan 0.000 0.465 155 R N 2.689 123.497 120.500 0.514 0.000 2.538 155 R HA 0.278 4.619 4.340 0.001 0.000 0.292 155 R C -1.523 174.945 176.300 0.279 0.000 1.008 155 R CA -1.000 55.291 56.100 0.320 0.000 0.896 155 R CB 1.161 31.565 30.300 0.174 0.000 1.187 155 R HN 0.545 nan 8.270 nan 0.000 0.440 156 Y N 4.289 124.488 120.300 -0.168 0.000 2.616 156 Y HA 0.222 4.773 4.550 0.001 0.000 0.350 156 Y C -0.580 175.225 175.900 -0.159 0.000 1.119 156 Y CA 0.498 58.344 58.100 -0.423 0.000 1.467 156 Y CB 0.170 38.151 38.460 -0.797 0.000 1.287 156 Y HN 0.544 nan 8.280 nan 0.000 0.504 157 E N 2.473 122.483 120.200 -0.317 0.000 2.431 157 E HA 0.695 5.045 4.350 0.001 0.000 0.268 157 E C -0.967 175.470 176.600 -0.271 0.000 0.953 157 E CA -1.093 55.148 56.400 -0.266 0.000 0.810 157 E CB 1.963 31.603 29.700 -0.099 0.000 1.369 157 E HN 0.535 nan 8.360 nan 0.000 0.440 158 A N 0.574 123.287 122.820 -0.178 0.000 2.313 158 A HA 0.340 4.660 4.320 0.001 0.000 0.261 158 A C 0.632 178.180 177.584 -0.060 0.000 1.090 158 A CA 0.082 52.047 52.037 -0.120 0.000 0.807 158 A CB 0.227 19.172 19.000 -0.091 0.000 1.055 158 A HN 0.441 nan 8.150 nan 0.000 0.492 159 I N -0.566 119.984 120.570 -0.033 0.000 3.565 159 I HA -0.004 4.166 4.170 0.001 0.000 0.287 159 I C 2.290 178.405 176.117 -0.003 0.000 1.193 159 I CA 1.816 63.113 61.300 -0.006 0.000 1.402 159 I CB -0.035 37.972 38.000 0.013 0.000 1.284 159 I HN 0.736 nan 8.210 nan 0.000 0.454 160 T N -1.364 113.186 114.554 -0.007 0.000 3.219 160 T HA 0.258 4.609 4.350 0.001 0.000 0.249 160 T C 0.941 175.636 174.700 -0.009 0.000 1.099 160 T CA 0.101 62.198 62.100 -0.004 0.000 0.988 160 T CB -0.740 68.126 68.868 -0.003 0.000 0.999 160 T HN 0.199 nan 8.240 nan 0.000 0.550 161 R N 0.135 120.626 120.500 -0.015 0.000 2.724 161 R HA 0.758 5.099 4.340 0.001 0.000 0.284 161 R C 1.310 177.601 176.300 -0.015 0.000 1.481 161 R CA -0.033 56.057 56.100 -0.017 0.000 1.652 161 R CB -0.898 29.386 30.300 -0.026 0.000 1.175 161 R HN 0.824 nan 8.270 nan 0.000 0.613 162 G N 1.421 110.218 108.800 -0.006 0.000 4.163 162 G HA2 -0.292 3.668 3.960 0.001 0.000 0.300 162 G HA3 -0.292 3.668 3.960 0.001 0.000 0.300 162 G C 0.641 175.541 174.900 0.000 0.000 1.488 162 G CA 0.321 45.420 45.100 -0.001 0.000 1.052 162 G HN 0.799 nan 8.290 nan 0.000 0.687 163 R N 1.381 121.876 120.500 -0.009 0.000 2.738 163 R HA 0.538 4.878 4.340 0.001 0.000 0.275 163 R C 1.265 177.568 176.300 0.005 0.000 1.121 163 R CA 0.531 56.626 56.100 -0.009 0.000 1.207 163 R CB 0.150 30.438 30.300 -0.021 0.000 1.141 163 R HN 0.758 nan 8.270 nan 0.000 0.571 164 R N 0.379 120.890 120.500 0.019 0.000 2.661 164 R HA 0.264 4.605 4.340 0.001 0.000 0.429 164 R C 0.139 176.472 176.300 0.056 0.000 1.044 164 R CA -0.468 55.652 56.100 0.034 0.000 1.065 164 R CB 0.370 30.687 30.300 0.029 0.000 1.377 164 R HN 0.683 nan 8.270 nan 0.000 0.600 165 R N -0.188 120.367 120.500 0.092 0.000 4.115 165 R HA -0.226 4.115 4.340 0.001 0.000 0.417 165 R C -0.137 176.200 176.300 0.062 0.000 0.756 165 R CA 2.417 58.634 56.100 0.196 0.000 1.709 165 R CB -0.881 29.611 30.300 0.320 0.000 2.307 165 R HN 0.611 nan 8.270 nan 0.000 0.451 166 E N 1.042 121.161 120.200 -0.134 0.000 2.290 166 E HA 0.231 4.582 4.350 0.001 0.000 0.274 166 E C -1.484 174.978 176.600 -0.229 0.000 0.889 166 E CA -0.573 55.500 56.400 -0.544 0.000 0.760 166 E CB 1.521 30.730 29.700 -0.819 0.000 1.206 166 E HN 0.369 nan 8.360 nan 0.000 0.419 167 H N 2.323 121.142 119.070 -0.418 0.000 3.085 167 H HA 0.309 4.865 4.556 0.001 0.000 0.356 167 H C -1.715 173.481 175.328 -0.220 0.000 1.178 167 H CA -0.581 55.365 56.048 -0.169 0.000 1.214 167 H CB 0.152 29.893 29.762 -0.034 0.000 1.881 167 H HN 0.352 nan 8.280 nan 0.000 0.538 168 Y N 1.181 121.543 120.300 0.103 0.000 2.335 168 Y HA 0.354 4.904 4.550 0.000 0.000 0.323 168 Y C 0.643 176.680 175.900 0.228 0.000 1.224 168 Y CA -0.235 57.935 58.100 0.117 0.000 1.241 168 Y CB 1.607 40.298 38.460 0.385 0.000 1.235 168 Y HN 0.645 nan 8.280 nan 0.000 0.492 169 Q N 2.448 122.405 119.800 0.262 0.000 2.296 169 Q HA 0.142 4.482 4.340 0.001 0.000 0.254 169 Q C -2.031 174.027 176.000 0.097 0.000 0.936 169 Q CA -0.761 55.187 55.803 0.243 0.000 0.834 169 Q CB 0.880 29.780 28.738 0.270 0.000 1.340 169 Q HN 0.793 nan 8.270 nan 0.000 0.428 170 W N 6.040 127.155 121.300 -0.308 0.000 2.529 170 W HA 0.248 4.909 4.660 0.000 0.000 0.319 170 W C -0.776 175.617 176.519 -0.210 0.000 1.362 170 W CA -0.163 56.874 57.345 -0.512 0.000 1.348 170 W CB 0.144 28.823 29.460 -1.302 0.000 1.403 170 W HN 0.570 nan 8.180 nan 0.000 0.519 171 N N 4.507 123.138 118.700 -0.116 0.000 2.458 171 N HA 0.577 5.317 4.740 0.001 0.000 0.271 171 N C -1.063 174.128 175.510 -0.532 0.000 1.210 171 N CA -0.605 52.290 53.050 -0.259 0.000 0.978 171 N CB 1.362 39.858 38.487 0.016 0.000 1.206 171 N HN 0.318 nan 8.380 nan 0.000 0.536 172 M N 1.200 120.459 119.600 -0.567 0.000 2.319 172 M HA 0.202 4.682 4.480 0.001 0.000 0.265 172 M C -2.424 173.759 176.300 -0.194 0.000 1.038 172 M CA -0.163 54.788 55.300 -0.582 0.000 0.946 172 M CB 1.476 33.040 32.600 -1.725 0.000 1.984 172 M HN 0.408 nan 8.290 nan 0.000 0.482 173 D N 4.225 124.767 120.400 0.236 0.000 2.936 173 D HA 0.594 5.235 4.640 0.001 0.000 0.238 173 D C -1.140 175.278 176.300 0.198 0.000 1.248 173 D CA -0.238 53.883 54.000 0.203 0.000 0.903 173 D CB 2.055 42.963 40.800 0.179 0.000 1.544 173 D HN 0.497 nan 8.370 nan 0.000 0.543 174 I N 3.466 124.112 120.570 0.126 0.000 2.339 174 I HA 0.465 4.635 4.170 0.001 0.000 0.290 174 I C -0.343 175.756 176.117 -0.029 0.000 0.994 174 I CA -0.902 60.412 61.300 0.023 0.000 1.191 174 I CB 1.154 39.194 38.000 0.068 0.000 1.343 174 I HN 0.355 nan 8.210 nan 0.000 0.458 175 I N 3.513 124.023 120.570 -0.100 0.000 2.569 175 I HA 0.803 4.973 4.170 0.001 0.000 0.296 175 I C 0.676 176.729 176.117 -0.106 0.000 1.028 175 I CA -0.116 61.115 61.300 -0.116 0.000 1.082 175 I CB 2.072 39.944 38.000 -0.213 0.000 1.264 175 I HN 0.786 nan 8.210 nan 0.000 0.429 176 G N 4.293 113.049 108.800 -0.073 0.000 2.157 176 G HA2 -0.167 3.794 3.960 0.001 0.000 0.239 176 G HA3 -0.167 3.794 3.960 0.001 0.000 0.239 176 G C -0.195 174.684 174.900 -0.035 0.000 0.982 176 G CA 0.030 45.095 45.100 -0.058 0.000 0.650 176 G HN 0.736 nan 8.290 nan 0.000 0.527 177 V N 1.864 121.762 119.914 -0.025 0.000 2.350 177 V HA 0.384 4.504 4.120 0.001 0.000 0.276 177 V C 1.341 177.435 176.094 0.001 0.000 1.028 177 V CA -0.510 61.785 62.300 -0.008 0.000 0.860 177 V CB 1.559 33.383 31.823 0.001 0.000 0.990 177 V HN 0.169 nan 8.190 nan 0.000 0.453 178 K N 2.084 122.486 120.400 0.004 0.000 2.167 178 K HA 0.027 4.348 4.320 0.001 0.000 0.203 178 K C 1.171 177.783 176.600 0.020 0.000 1.052 178 K CA 0.674 56.967 56.287 0.009 0.000 0.956 178 K CB 0.156 32.660 32.500 0.007 0.000 0.735 178 K HN 0.770 nan 8.250 nan 0.000 0.451 179 S N -0.521 115.193 115.700 0.024 0.000 2.707 179 S HA 0.149 4.620 4.470 0.001 0.000 0.276 179 S C 1.128 175.761 174.600 0.055 0.000 1.179 179 S CA -0.778 57.444 58.200 0.036 0.000 0.992 179 S CB 1.659 64.878 63.200 0.032 0.000 1.030 179 S HN -0.103 nan 8.310 nan 0.000 0.554 180 V N 1.695 121.654 119.914 0.074 0.000 3.510 180 V HA -0.051 4.069 4.120 0.001 0.000 0.270 180 V C 2.270 178.441 176.094 0.128 0.000 1.201 180 V CA 1.540 63.913 62.300 0.122 0.000 1.166 180 V CB -1.267 30.651 31.823 0.158 0.000 0.825 180 V HN 1.023 nan 8.190 nan 0.000 0.484 181 S N 0.356 116.100 115.700 0.073 0.000 2.383 181 S HA -0.186 4.285 4.470 0.001 0.000 0.227 181 S C 2.166 176.800 174.600 0.057 0.000 1.026 181 S CA 1.497 59.724 58.200 0.044 0.000 0.981 181 S CB -0.651 62.564 63.200 0.026 0.000 0.818 181 S HN 0.802 nan 8.310 nan 0.000 0.472 182 S N 2.119 117.863 115.700 0.073 0.000 2.383 182 S HA -0.103 4.367 4.470 0.001 0.000 0.227 182 S C 1.673 176.349 174.600 0.125 0.000 1.026 182 S CA 1.056 59.312 58.200 0.094 0.000 0.981 182 S CB -0.602 62.641 63.200 0.072 0.000 0.818 182 S HN 0.499 nan 8.310 nan 0.000 0.472 183 E N 1.427 121.714 120.200 0.145 0.000 2.058 183 E HA -0.060 4.290 4.350 0.001 0.000 0.194 183 E C 2.169 178.900 176.600 0.218 0.000 0.997 183 E CA 1.261 57.781 56.400 0.201 0.000 0.801 183 E CB -0.766 29.100 29.700 0.276 0.000 0.746 183 E HN 0.388 nan 8.360 nan 0.000 0.450 184 V N 0.884 120.881 119.914 0.138 0.000 2.287 184 V HA -0.301 3.819 4.120 0.001 0.000 0.248 184 V C 2.296 178.296 176.094 -0.158 0.000 1.053 184 V CA 2.174 64.355 62.300 -0.198 0.000 1.027 184 V CB -0.394 31.277 31.823 -0.254 0.000 0.646 184 V HN 0.295 nan 8.190 nan 0.000 0.447 185 E N -0.368 119.812 120.200 -0.034 0.000 2.046 185 E HA -0.133 4.217 4.350 0.001 0.000 0.190 185 E C 2.300 178.970 176.600 0.117 0.000 0.982 185 E CA 0.855 57.273 56.400 0.031 0.000 0.800 185 E CB -0.082 29.712 29.700 0.158 0.000 0.756 185 E HN 0.521 nan 8.360 nan 0.000 0.449 186 L N 0.464 121.763 121.223 0.127 0.000 2.043 186 L HA -0.240 4.101 4.340 0.001 0.000 0.212 186 L C 2.475 179.270 176.870 -0.124 0.000 1.075 186 L CA 0.938 55.877 54.840 0.166 0.000 0.752 186 L CB -0.379 41.877 42.059 0.327 0.000 0.891 186 L HN 0.116 nan 8.230 nan 0.000 0.432 187 V N -1.357 118.366 119.914 -0.319 0.000 2.343 187 V HA -0.317 3.803 4.120 0.001 0.000 0.247 187 V C 2.565 178.450 176.094 -0.347 0.000 1.051 187 V CA 1.822 63.861 62.300 -0.435 0.000 1.036 187 V CB -0.581 31.056 31.823 -0.309 0.000 0.654 187 V HN 0.557 nan 8.190 nan 0.000 0.451 188 C N 0.315 119.485 119.300 -0.216 0.000 2.413 188 C HA -0.112 4.348 4.460 0.001 0.000 0.276 188 C C 3.131 178.056 174.990 -0.108 0.000 1.248 188 C CA 0.816 59.764 59.018 -0.116 0.000 1.742 188 C CB -1.373 26.259 27.740 -0.180 0.000 2.017 188 C HN 0.637 nan 8.230 nan 0.000 0.481 189 A N 0.729 123.394 122.820 -0.258 0.000 1.865 189 A HA -0.036 4.285 4.320 0.001 0.000 0.217 189 A C 2.377 179.737 177.584 -0.374 0.000 1.191 189 A CA 2.475 54.017 52.037 -0.825 0.000 0.623 189 A CB -1.139 17.370 19.000 -0.818 0.000 0.826 189 A HN 0.600 nan 8.150 nan 0.000 0.444 190 A N -0.603 121.987 122.820 -0.385 0.000 1.849 190 A HA -0.262 4.059 4.320 0.001 0.000 0.217 190 A C 2.358 179.834 177.584 -0.179 0.000 1.202 190 A CA 1.992 53.863 52.037 -0.276 0.000 0.629 190 A CB -1.559 17.153 19.000 -0.480 0.000 0.834 190 A HN 0.721 nan 8.150 nan 0.000 0.447 191 C N -1.035 117.975 119.300 -0.484 0.000 2.413 191 C HA -0.088 4.372 4.460 0.001 0.000 0.277 191 C C 2.984 177.495 174.990 -0.798 0.000 1.265 191 C CA 1.457 59.937 59.018 -0.896 0.000 1.752 191 C CB -1.798 24.771 27.740 -1.952 0.000 1.998 191 C HN 0.668 nan 8.230 nan 0.000 0.489 192 T N 1.147 115.413 114.554 -0.480 0.000 2.777 192 T HA -0.066 4.285 4.350 0.001 0.000 0.266 192 T C 2.161 176.845 174.700 -0.027 0.000 1.040 192 T CA 1.606 63.676 62.100 -0.050 0.000 1.141 192 T CB -0.354 68.655 68.868 0.235 0.000 0.868 192 T HN 0.661 nan 8.240 nan 0.000 0.444 193 A N 1.191 123.987 122.820 -0.040 0.000 1.930 193 A HA 0.022 4.342 4.320 0.001 0.000 0.217 193 A C 2.317 179.914 177.584 0.021 0.000 1.175 193 A CA 1.254 53.269 52.037 -0.038 0.000 0.627 193 A CB -0.603 18.407 19.000 0.016 0.000 0.815 193 A HN 0.431 nan 8.150 nan 0.000 0.443 194 M N -1.279 118.403 119.600 0.136 0.000 2.132 194 M HA -0.192 4.288 4.480 0.001 0.000 0.263 194 M C 2.497 178.938 176.300 0.235 0.000 1.065 194 M CA 1.883 57.336 55.300 0.254 0.000 1.122 194 M CB -0.305 32.521 32.600 0.378 0.000 1.365 194 M HN 0.621 nan 8.290 nan 0.000 0.411 195 Q N -0.168 119.740 119.800 0.179 0.000 2.170 195 Q HA -0.134 4.207 4.340 0.001 0.000 0.203 195 Q C 1.715 177.813 176.000 0.164 0.000 0.976 195 Q CA 1.556 57.511 55.803 0.255 0.000 0.858 195 Q CB 0.144 29.000 28.738 0.197 0.000 0.907 195 Q HN 0.389 nan 8.270 nan 0.000 0.433 196 S N 0.196 115.944 115.700 0.080 0.000 2.489 196 S HA 0.041 4.512 4.470 0.001 0.000 0.228 196 S C 1.532 176.132 174.600 -0.001 0.000 0.995 196 S CA 0.345 58.559 58.200 0.023 0.000 0.934 196 S CB 0.095 63.268 63.200 -0.045 0.000 0.771 196 S HN 0.361 nan 8.310 nan 0.000 0.522 197 L N 0.345 121.584 121.223 0.028 0.000 2.492 197 L HA 0.210 4.550 4.340 0.001 0.000 0.223 197 L C 1.812 178.755 176.870 0.121 0.000 1.132 197 L CA 0.599 55.472 54.840 0.056 0.000 0.850 197 L CB -0.156 41.942 42.059 0.066 0.000 0.966 197 L HN 0.504 nan 8.230 nan 0.000 0.454 198 G N -0.323 108.552 108.800 0.125 0.000 2.211 198 G HA2 -0.195 3.765 3.960 0.001 0.000 0.201 198 G HA3 -0.195 3.765 3.960 0.001 0.000 0.201 198 G C 0.131 175.112 174.900 0.136 0.000 0.997 198 G CA -0.588 44.587 45.100 0.124 0.000 0.652 198 G HN 0.110 nan 8.290 nan 0.000 0.500 199 L N 2.601 123.927 121.223 0.173 0.000 2.380 199 L HA 0.580 4.920 4.340 0.001 0.000 0.273 199 L C 1.296 178.289 176.870 0.205 0.000 1.138 199 L CA 0.086 55.019 54.840 0.155 0.000 0.832 199 L CB 1.373 43.536 42.059 0.173 0.000 1.124 199 L HN 0.420 nan 8.230 nan 0.000 0.454 200 S N 0.306 116.016 115.700 0.016 0.000 2.719 200 S HA 0.285 4.756 4.470 0.001 0.000 0.285 200 S C 0.985 175.142 174.600 -0.737 0.000 1.137 200 S CA -0.155 57.983 58.200 -0.104 0.000 1.012 200 S CB 1.443 64.612 63.200 -0.052 0.000 1.134 200 S HN 0.612 nan 8.310 nan 0.000 0.544 201 S N -0.492 114.598 115.700 -1.017 0.000 2.515 201 S HA 0.092 4.562 4.470 0.001 0.000 0.231 201 S C 1.825 176.082 174.600 -0.571 0.000 0.987 201 S CA 0.587 58.025 58.200 -1.271 0.000 0.936 201 S CB -0.979 61.522 63.200 -1.166 0.000 0.766 201 S HN 0.973 nan 8.310 nan 0.000 0.528 202 K N 1.775 121.965 120.400 -0.350 0.000 2.228 202 K HA 0.031 4.351 4.320 0.001 0.000 0.202 202 K C 1.533 178.017 176.600 -0.192 0.000 1.051 202 K CA 1.296 57.462 56.287 -0.202 0.000 0.960 202 K CB -0.747 31.685 32.500 -0.114 0.000 0.743 202 K HN 0.458 nan 8.250 nan 0.000 0.458 203 D N -0.305 119.957 120.400 -0.230 0.000 2.154 203 D HA 0.030 4.671 4.640 0.001 0.000 0.211 203 D C 1.313 177.474 176.300 -0.232 0.000 0.977 203 D CA 1.816 55.716 54.000 -0.165 0.000 0.869 203 D CB -0.184 40.551 40.800 -0.108 0.000 1.022 203 D HN 0.407 nan 8.370 nan 0.000 0.461 204 V N -2.504 117.202 119.914 -0.347 0.000 3.234 204 V HA 0.932 5.052 4.120 0.001 0.000 0.317 204 V C 0.101 175.830 176.094 -0.608 0.000 1.147 204 V CA -0.313 61.732 62.300 -0.425 0.000 1.037 204 V CB 1.550 33.248 31.823 -0.208 0.000 1.148 204 V HN 0.271 nan 8.190 nan 0.000 0.455 205 G N -0.885 107.462 108.800 -0.755 0.000 2.600 205 G HA2 0.604 4.564 3.960 0.001 0.000 0.293 205 G HA3 0.604 4.564 3.960 0.001 0.000 0.293 205 G C -1.890 172.929 174.900 -0.136 0.000 1.408 205 G CA -0.290 44.539 45.100 -0.452 0.000 0.782 205 G HN 1.217 nan 8.290 nan 0.000 0.482 206 V N 0.562 120.646 119.914 0.283 0.000 2.540 206 V HA 0.474 4.595 4.120 0.001 0.000 0.302 206 V C -0.097 176.252 176.094 0.426 0.000 1.035 206 V CA -0.934 61.598 62.300 0.386 0.000 0.873 206 V CB 1.636 33.592 31.823 0.221 0.000 0.992 206 V HN 0.691 nan 8.190 nan 0.000 0.428 207 K N 3.653 124.238 120.400 0.308 0.000 2.144 207 K HA 0.700 5.020 4.320 0.001 0.000 0.270 207 K C -1.167 175.444 176.600 0.018 0.000 1.005 207 K CA -0.420 55.893 56.287 0.042 0.000 0.932 207 K CB 1.289 33.666 32.500 -0.205 0.000 1.021 207 K HN 0.406 nan 8.250 nan 0.000 0.462 208 I N 1.689 122.213 120.570 -0.077 0.000 2.730 208 I HA 0.381 4.551 4.170 0.001 0.000 0.298 208 I C -0.452 175.477 176.117 -0.313 0.000 1.089 208 I CA -0.494 60.729 61.300 -0.128 0.000 1.041 208 I CB 2.026 39.962 38.000 -0.107 0.000 1.235 208 I HN 0.629 nan 8.210 nan 0.000 0.423 209 N N 1.552 120.114 118.700 -0.230 0.000 3.116 209 N HA 0.637 5.377 4.740 0.001 0.000 0.244 209 N C -1.913 173.558 175.510 -0.065 0.000 1.485 209 N CA -0.523 52.392 53.050 -0.225 0.000 0.884 209 N CB 1.950 40.260 38.487 -0.294 0.000 1.415 209 N HN 0.511 nan 8.380 nan 0.000 0.524 210 S N -0.764 114.943 115.700 0.012 0.000 2.548 210 S HA 0.415 4.885 4.470 0.001 0.000 0.276 210 S C 0.523 175.144 174.600 0.034 0.000 1.129 210 S CA -0.566 57.646 58.200 0.021 0.000 0.931 210 S CB 1.060 64.298 63.200 0.064 0.000 1.068 210 S HN 0.685 nan 8.310 nan 0.000 0.480 211 R N 3.201 123.724 120.500 0.038 0.000 2.236 211 R HA 0.188 4.528 4.340 0.001 0.000 0.208 211 R C 1.251 177.593 176.300 0.069 0.000 1.036 211 R CA 1.074 57.214 56.100 0.066 0.000 1.001 211 R CB -0.248 30.108 30.300 0.094 0.000 0.896 211 R HN 0.518 nan 8.270 nan 0.000 0.464 212 K N 0.884 121.322 120.400 0.063 0.000 2.147 212 K HA -0.029 4.292 4.320 0.001 0.000 0.205 212 K C 1.868 178.479 176.600 0.018 0.000 1.049 212 K CA 1.582 57.908 56.287 0.065 0.000 0.936 212 K CB -0.147 32.410 32.500 0.095 0.000 0.722 212 K HN 0.188 nan 8.250 nan 0.000 0.446 213 I N 0.595 121.176 120.570 0.018 0.000 2.118 213 I HA -0.315 3.855 4.170 0.001 0.000 0.241 213 I C 2.150 178.262 176.117 -0.009 0.000 1.070 213 I CA 1.009 62.304 61.300 -0.009 0.000 1.327 213 I CB -0.217 37.824 38.000 0.069 0.000 1.034 213 I HN 0.181 nan 8.210 nan 0.000 0.405 214 L N 0.771 122.016 121.223 0.037 0.000 2.131 214 L HA -0.174 4.166 4.340 0.001 0.000 0.206 214 L C 2.645 179.534 176.870 0.031 0.000 1.087 214 L CA 1.880 56.752 54.840 0.054 0.000 0.767 214 L CB -1.095 41.038 42.059 0.123 0.000 0.917 214 L HN 0.469 nan 8.230 nan 0.000 0.441 215 Q N -0.949 118.878 119.800 0.046 0.000 2.079 215 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 215 Q C 1.810 177.814 176.000 0.005 0.000 0.974 215 Q CA 2.449 58.274 55.803 0.037 0.000 0.840 215 Q CB -0.515 28.262 28.738 0.064 0.000 0.898 215 Q HN 0.509 nan 8.270 nan 0.000 0.430 216 T N -1.599 112.952 114.554 -0.004 0.000 2.857 216 T HA -0.027 4.324 4.350 0.001 0.000 0.266 216 T C 2.008 176.683 174.700 -0.041 0.000 1.048 216 T CA 0.905 63.000 62.100 -0.007 0.000 1.139 216 T CB -0.685 68.155 68.868 -0.047 0.000 0.874 216 T HN 0.126 nan 8.240 nan 0.000 0.455 217 V N 1.532 121.405 119.914 -0.067 0.000 2.363 217 V HA -0.091 4.029 4.120 0.001 0.000 0.254 217 V C 1.517 177.566 176.094 -0.075 0.000 1.074 217 V CA 1.127 63.386 62.300 -0.068 0.000 1.069 217 V CB -0.592 31.194 31.823 -0.063 0.000 0.659 217 V HN 0.486 nan 8.190 nan 0.000 0.455 218 V N 0.741 120.602 119.914 -0.088 0.000 2.405 218 V HA 0.640 4.761 4.120 0.001 0.000 0.264 218 V C 0.150 176.212 176.094 -0.054 0.000 1.048 218 V CA 0.832 63.070 62.300 -0.103 0.000 0.966 218 V CB 0.221 31.955 31.823 -0.148 0.000 1.015 218 V HN 0.649 nan 8.190 nan 0.000 0.477 227 K N 0.313 120.767 120.400 0.091 0.000 2.243 227 K HA 0.634 4.955 4.320 0.001 0.000 0.232 227 K C 0.388 177.065 176.600 0.128 0.000 1.237 227 K CA 0.236 56.574 56.287 0.085 0.000 1.161 227 K CB -1.334 31.192 32.500 0.043 0.000 1.505 227 K HN 0.745 nan 8.250 nan 0.000 0.271 228 F N 0.661 120.615 119.950 0.008 0.000 2.490 228 F HA 0.296 4.824 4.527 0.001 0.000 0.280 228 F C 2.342 178.148 175.800 0.010 0.000 1.030 228 F CA 0.737 58.742 58.000 0.007 0.000 1.367 228 F CB 0.097 39.102 39.000 0.008 0.000 1.131 228 F HN 0.350 nan 8.300 nan 0.000 0.632 229 A N 1.460 124.203 122.820 -0.127 0.000 1.997 229 A HA -0.167 4.153 4.320 0.001 0.000 0.221 229 A C -0.337 177.086 177.584 -0.268 0.000 1.172 229 A CA 2.129 54.038 52.037 -0.213 0.000 0.645 229 A CB -2.265 16.752 19.000 0.027 0.000 0.813 229 A HN 0.411 nan 8.150 nan 0.000 0.454 230 P HA -0.115 nan 4.420 nan 0.000 0.217 230 P C 1.501 178.675 177.300 -0.209 0.000 1.148 230 P CA 1.324 64.331 63.100 -0.155 0.000 0.828 230 P CB -0.125 31.515 31.700 -0.099 0.000 0.783 231 V N -0.827 118.884 119.914 -0.338 0.000 2.453 231 V HA -0.229 3.891 4.120 0.001 0.000 0.247 231 V C 2.458 178.383 176.094 -0.282 0.000 1.048 231 V CA 1.833 63.954 62.300 -0.299 0.000 1.049 231 V CB -1.514 30.110 31.823 -0.332 0.000 0.672 231 V HN 0.211 nan 8.190 nan 0.000 0.457 232 C N -0.151 118.911 119.300 -0.396 0.000 2.413 232 C HA -0.112 4.349 4.460 0.001 0.000 0.276 232 C C 2.697 177.609 174.990 -0.131 0.000 1.248 232 C CA 0.546 59.424 59.018 -0.232 0.000 1.742 232 C CB -1.216 26.397 27.740 -0.211 0.000 2.017 232 C HN 0.429 nan 8.230 nan 0.000 0.481 233 V N 1.635 121.473 119.914 -0.126 0.000 2.568 233 V HA -0.195 3.926 4.120 0.001 0.000 0.253 233 V C 1.998 178.052 176.094 -0.067 0.000 1.072 233 V CA 1.666 63.919 62.300 -0.078 0.000 1.084 233 V CB -0.723 31.060 31.823 -0.066 0.000 0.676 233 V HN 0.601 nan 8.190 nan 0.000 0.469 234 I N -0.711 119.815 120.570 -0.074 0.000 3.334 234 I HA 0.007 4.177 4.170 0.001 0.000 0.282 234 I C 0.462 176.551 176.117 -0.047 0.000 1.313 234 I CA 0.432 61.697 61.300 -0.058 0.000 1.396 234 I CB -0.176 37.789 38.000 -0.058 0.000 1.054 234 I HN 0.162 nan 8.210 nan 0.000 0.495 243 R N 1.295 121.794 120.500 -0.003 0.000 2.275 243 R HA -0.003 4.337 4.340 0.001 0.000 0.199 243 R C 1.539 177.843 176.300 0.006 0.000 0.989 243 R CA 2.074 58.175 56.100 0.002 0.000 1.016 243 R CB -0.592 29.710 30.300 0.004 0.000 0.918 243 R HN 0.841 nan 8.270 nan 0.000 0.473 244 E N -0.469 119.734 120.200 0.004 0.000 2.102 244 E HA -0.037 4.314 4.350 0.001 0.000 0.190 244 E C 2.106 178.708 176.600 0.005 0.000 0.971 244 E CA 0.950 57.353 56.400 0.006 0.000 0.821 244 E CB -0.235 29.467 29.700 0.004 0.000 0.777 244 E HN 0.437 nan 8.360 nan 0.000 0.460 245 E N 1.319 121.519 120.200 -0.000 0.000 2.273 245 E HA -0.134 4.216 4.350 0.001 0.000 0.198 245 E C 2.036 178.634 176.600 -0.004 0.000 1.002 245 E CA 1.623 58.021 56.400 -0.004 0.000 0.828 245 E CB -0.939 28.756 29.700 -0.009 0.000 0.747 245 E HN 0.253 nan 8.360 nan 0.000 0.491 246 V N 0.268 120.182 119.914 0.000 0.000 2.302 246 V HA -0.182 3.939 4.120 0.001 0.000 0.243 246 V C 2.640 178.748 176.094 0.024 0.000 1.036 246 V CA 1.332 63.635 62.300 0.006 0.000 1.020 246 V CB -0.177 31.653 31.823 0.011 0.000 0.657 246 V HN 0.498 nan 8.190 nan 0.000 0.453 247 V N 0.865 120.795 119.914 0.027 0.000 2.363 247 V HA -0.364 3.757 4.120 0.001 0.000 0.254 247 V C 2.681 178.794 176.094 0.032 0.000 1.074 247 V CA 2.410 64.731 62.300 0.034 0.000 1.069 247 V CB -1.255 30.582 31.823 0.024 0.000 0.659 247 V HN 0.579 nan 8.190 nan 0.000 0.455 248 A N -0.807 122.025 122.820 0.021 0.000 1.968 248 A HA -0.113 4.207 4.320 0.001 0.000 0.217 248 A C 2.288 179.885 177.584 0.021 0.000 1.169 248 A CA 1.802 53.850 52.037 0.018 0.000 0.638 248 A CB -0.607 18.399 19.000 0.010 0.000 0.812 248 A HN 0.653 nan 8.150 nan 0.000 0.446 249 Q N -0.119 119.692 119.800 0.019 0.000 2.436 249 Q HA 0.251 4.591 4.340 0.001 0.000 0.209 249 Q C 1.844 177.871 176.000 0.045 0.000 0.965 249 Q CA 1.339 57.152 55.803 0.016 0.000 0.910 249 Q CB -0.902 27.832 28.738 -0.006 0.000 0.980 249 Q HN 0.752 nan 8.270 nan 0.000 0.491 250 L N -1.027 120.239 121.223 0.072 0.000 2.130 250 L HA 0.176 4.517 4.340 0.001 0.000 0.200 250 L C 3.010 179.935 176.870 0.091 0.000 1.075 250 L CA 0.920 55.838 54.840 0.131 0.000 0.768 250 L CB -0.472 41.680 42.059 0.155 0.000 0.933 250 L HN 0.405 nan 8.230 nan 0.000 0.451 251 A N 0.403 123.257 122.820 0.057 0.000 1.969 251 A HA -0.040 4.281 4.320 0.001 0.000 0.218 251 A C 2.342 179.945 177.584 0.033 0.000 1.169 251 A CA 1.436 53.495 52.037 0.037 0.000 0.635 251 A CB -0.568 18.447 19.000 0.025 0.000 0.810 251 A HN 0.370 nan 8.150 nan 0.000 0.445 252 A N -0.565 122.274 122.820 0.032 0.000 2.239 252 A HA 0.228 4.548 4.320 0.001 0.000 0.209 252 A C 1.353 178.953 177.584 0.026 0.000 1.171 252 A CA 0.891 52.943 52.037 0.023 0.000 0.768 252 A CB -0.556 18.454 19.000 0.017 0.000 0.790 252 A HN 0.520 nan 8.150 nan 0.000 0.478 253 I N -1.532 119.062 120.570 0.039 0.000 3.936 253 I HA 0.315 4.486 4.170 0.001 0.000 0.330 253 I C 0.985 177.126 176.117 0.040 0.000 1.509 253 I CA 0.392 61.716 61.300 0.041 0.000 1.126 253 I CB 0.080 38.114 38.000 0.057 0.000 1.115 253 I HN 0.285 nan 8.210 nan 0.000 0.424 254 G N 2.169 110.988 108.800 0.031 0.000 2.467 254 G HA2 -0.143 3.818 3.960 0.001 0.000 0.242 254 G HA3 -0.143 3.818 3.960 0.001 0.000 0.242 254 G C -0.931 173.979 174.900 0.017 0.000 1.127 254 G CA -0.610 44.503 45.100 0.021 0.000 0.924 254 G HN 0.141 nan 8.290 nan 0.000 0.499 255 L N -0.362 120.872 121.223 0.018 0.000 2.431 255 L HA 0.756 5.096 4.340 0.001 0.000 0.266 255 L C 0.085 176.956 176.870 0.001 0.000 0.978 255 L CA -1.140 53.702 54.840 0.003 0.000 0.822 255 L CB 1.990 44.052 42.059 0.005 0.000 1.310 255 L HN 0.324 nan 8.230 nan 0.000 0.409 256 E N 0.415 120.610 120.200 -0.009 0.000 2.371 256 E HA 0.195 4.545 4.350 0.001 0.000 0.257 256 E C 1.155 177.751 176.600 -0.007 0.000 1.134 256 E CA 0.706 57.102 56.400 -0.007 0.000 0.919 256 E CB 1.372 31.066 29.700 -0.010 0.000 1.025 256 E HN 0.525 nan 8.360 nan 0.000 0.438 257 S N 2.650 118.348 115.700 -0.003 0.000 2.368 257 S HA -0.354 4.116 4.470 0.001 0.000 0.226 257 S C 2.035 176.631 174.600 -0.007 0.000 1.044 257 S CA 2.648 60.847 58.200 -0.001 0.000 1.062 257 S CB -1.136 62.064 63.200 -0.000 0.000 0.931 257 S HN 0.653 nan 8.310 nan 0.000 0.440 258 N N 0.359 119.052 118.700 -0.012 0.000 2.132 258 N HA -0.145 4.595 4.740 0.001 0.000 0.191 258 N C 2.000 177.494 175.510 -0.027 0.000 1.015 258 N CA 1.914 54.954 53.050 -0.017 0.000 0.864 258 N CB -1.226 37.250 38.487 -0.017 0.000 1.006 258 N HN 0.443 nan 8.380 nan 0.000 0.430 259 V N -0.191 119.700 119.914 -0.037 0.000 2.649 259 V HA -0.058 4.062 4.120 0.001 0.000 0.248 259 V C 2.363 178.421 176.094 -0.060 0.000 1.054 259 V CA 1.219 63.480 62.300 -0.065 0.000 1.073 259 V CB -0.074 31.692 31.823 -0.094 0.000 0.699 259 V HN 0.520 nan 8.190 nan 0.000 0.463 260 V N 0.139 120.037 119.914 -0.026 0.000 2.490 260 V HA -0.211 3.909 4.120 0.001 0.000 0.250 260 V C 2.365 178.464 176.094 0.008 0.000 1.061 260 V CA 2.277 64.581 62.300 0.006 0.000 1.064 260 V CB -0.690 31.147 31.823 0.023 0.000 0.670 260 V HN 0.575 nan 8.190 nan 0.000 0.461 261 D N -0.084 120.314 120.400 -0.003 0.000 2.183 261 D HA -0.055 4.585 4.640 0.001 0.000 0.203 261 D C 2.175 178.473 176.300 -0.004 0.000 0.969 261 D CA 1.367 55.367 54.000 -0.001 0.000 0.842 261 D CB 0.118 40.915 40.800 -0.004 0.000 0.957 261 D HN 0.412 nan 8.370 nan 0.000 0.484 262 A N 0.637 123.446 122.820 -0.019 0.000 1.841 262 A HA -0.118 4.202 4.320 0.001 0.000 0.214 262 A C 2.428 180.004 177.584 -0.014 0.000 1.195 262 A CA 0.966 52.988 52.037 -0.025 0.000 0.611 262 A CB -0.840 18.130 19.000 -0.051 0.000 0.835 262 A HN 0.218 nan 8.150 nan 0.000 0.443 263 I N -0.232 120.326 120.570 -0.020 0.000 2.163 263 I HA -0.269 3.901 4.170 0.001 0.000 0.243 263 I C 2.627 178.782 176.117 0.064 0.000 1.085 263 I CA 1.902 63.219 61.300 0.028 0.000 1.347 263 I CB -0.559 37.482 38.000 0.068 0.000 1.044 263 I HN 0.284 nan 8.210 nan 0.000 0.408 264 T N -0.040 114.545 114.554 0.052 0.000 2.746 264 T HA -0.145 4.205 4.350 0.001 0.000 0.267 264 T C 1.968 176.688 174.700 0.033 0.000 1.039 264 T CA 1.798 63.925 62.100 0.045 0.000 1.142 264 T CB -0.290 68.599 68.868 0.034 0.000 0.866 264 T HN 0.528 nan 8.240 nan 0.000 0.444 265 S N 1.327 117.041 115.700 0.024 0.000 2.522 265 S HA -0.065 4.406 4.470 0.001 0.000 0.227 265 S C 2.082 176.699 174.600 0.028 0.000 0.986 265 S CA 1.070 59.283 58.200 0.021 0.000 0.929 265 S CB -0.692 62.516 63.200 0.012 0.000 0.769 265 S HN 0.681 nan 8.310 nan 0.000 0.529 266 T N 0.590 115.164 114.554 0.033 0.000 2.939 266 T HA 0.220 4.570 4.350 0.001 0.000 0.254 266 T C 1.569 176.307 174.700 0.064 0.000 1.041 266 T CA 0.156 62.284 62.100 0.047 0.000 1.142 266 T CB -0.550 68.341 68.868 0.038 0.000 0.874 266 T HN 0.186 nan 8.240 nan 0.000 0.452 267 L N 2.977 124.232 121.223 0.052 0.000 2.129 267 L HA 0.024 4.364 4.340 0.001 0.000 0.212 267 L C 2.294 179.179 176.870 0.024 0.000 1.087 267 L CA 1.450 56.309 54.840 0.033 0.000 0.757 267 L CB -1.194 40.882 42.059 0.029 0.000 0.896 267 L HN 0.549 nan 8.230 nan 0.000 0.434 268 S N -0.907 114.813 115.700 0.032 0.000 2.815 268 S HA 0.320 4.790 4.470 0.001 0.000 0.254 268 S C 0.069 174.698 174.600 0.049 0.000 1.197 268 S CA -0.425 57.793 58.200 0.029 0.000 1.216 268 S CB -0.921 62.292 63.200 0.022 0.000 0.871 268 S HN 0.189 nan 8.310 nan 0.000 0.473 269 L N 0.192 121.465 121.223 0.083 0.000 2.386 269 L HA 0.511 4.851 4.340 0.001 0.000 0.271 269 L C 0.380 177.377 176.870 0.212 0.000 0.993 269 L CA -0.801 54.116 54.840 0.129 0.000 0.819 269 L CB 2.303 44.446 42.059 0.139 0.000 1.294 269 L HN -0.005 nan 8.230 nan 0.000 0.414 270 K N -0.177 120.340 120.400 0.194 0.000 2.447 270 K HA 0.216 4.537 4.320 0.001 0.000 0.205 270 K C 0.035 176.816 176.600 0.301 0.000 1.059 270 K CA 0.066 56.496 56.287 0.238 0.000 1.065 270 K CB 1.140 33.707 32.500 0.112 0.000 0.885 270 K HN 0.870 nan 8.250 nan 0.000 0.545 271 T N -3.083 111.581 114.554 0.183 0.000 2.912 271 T HA 0.532 4.883 4.350 0.001 0.000 0.299 271 T C 1.047 175.555 174.700 -0.320 0.000 1.052 271 T CA -0.797 61.300 62.100 -0.004 0.000 0.996 271 T CB 1.333 70.198 68.868 -0.004 0.000 1.070 271 T HN -0.054 nan 8.240 nan 0.000 0.465 272 I N 0.865 121.156 120.570 -0.466 0.000 2.226 272 I HA -0.148 4.022 4.170 0.001 0.000 0.245 272 I C 1.826 177.774 176.117 -0.283 0.000 1.100 272 I CA 1.368 62.332 61.300 -0.560 0.000 1.374 272 I CB -0.241 37.541 38.000 -0.363 0.000 1.057 272 I HN 0.703 nan 8.210 nan 0.000 0.413 273 D N 0.717 121.021 120.400 -0.160 0.000 2.158 273 D HA -0.231 4.410 4.640 0.001 0.000 0.197 273 D C 2.027 178.276 176.300 -0.085 0.000 0.995 273 D CA 1.221 55.165 54.000 -0.092 0.000 0.846 273 D CB -0.234 40.535 40.800 -0.051 0.000 0.941 273 D HN 0.367 nan 8.370 nan 0.000 0.456 274 E N -0.446 119.699 120.200 -0.091 0.000 2.150 274 E HA -0.099 4.252 4.350 0.001 0.000 0.193 274 E C 1.955 178.512 176.600 -0.071 0.000 0.985 274 E CA 0.401 56.766 56.400 -0.059 0.000 0.814 274 E CB 0.163 29.847 29.700 -0.027 0.000 0.752 274 E HN 0.202 nan 8.360 nan 0.000 0.466 275 I N 0.225 120.715 120.570 -0.133 0.000 2.333 275 I HA -0.120 4.050 4.170 0.001 0.000 0.246 275 I C 2.281 178.342 176.117 -0.095 0.000 1.106 275 I CA 0.930 62.158 61.300 -0.119 0.000 1.411 275 I CB -1.090 36.791 38.000 -0.200 0.000 1.082 275 I HN 0.070 nan 8.210 nan 0.000 0.420 276 A N -0.175 122.588 122.820 -0.096 0.000 1.970 276 A HA -0.164 4.157 4.320 0.001 0.000 0.216 276 A C 2.011 179.573 177.584 -0.036 0.000 1.170 276 A CA 0.538 52.541 52.037 -0.056 0.000 0.645 276 A CB -0.567 18.403 19.000 -0.050 0.000 0.816 276 A HN 0.458 nan 8.150 nan 0.000 0.447 277 Q N 0.002 119.779 119.800 -0.040 0.000 2.292 277 Q HA 0.099 4.439 4.340 0.001 0.000 0.235 277 Q C -0.213 175.773 176.000 -0.023 0.000 0.910 277 Q CA 0.072 55.860 55.803 -0.025 0.000 0.952 277 Q CB -0.199 28.525 28.738 -0.023 0.000 1.089 277 Q HN 0.359 nan 8.270 nan 0.000 0.431 283 H N 0.423 119.492 119.070 -0.001 0.000 2.551 283 H HA 0.350 4.907 4.556 0.001 0.000 0.358 283 H C 1.122 176.454 175.328 0.008 0.000 1.151 283 H CA 0.629 56.678 56.048 0.003 0.000 1.374 283 H CB 1.540 31.303 29.762 0.001 0.000 1.473 283 H HN 0.387 nan 8.280 nan 0.000 0.574 284 E N 2.570 122.738 120.200 -0.054 0.000 2.108 284 E HA -0.267 4.083 4.350 0.001 0.000 0.203 284 E C 1.918 178.622 176.600 0.172 0.000 1.022 284 E CA 1.719 58.153 56.400 0.057 0.000 0.823 284 E CB 0.022 29.720 29.700 -0.004 0.000 0.744 284 E HN 0.735 nan 8.360 nan 0.000 0.456 285 A N 0.503 123.518 122.820 0.326 0.000 1.908 285 A HA -0.182 4.138 4.320 0.001 0.000 0.218 285 A C 2.437 180.079 177.584 0.097 0.000 1.181 285 A CA 1.990 54.124 52.037 0.162 0.000 0.627 285 A CB -0.703 18.349 19.000 0.086 0.000 0.818 285 A HN 0.292 nan 8.150 nan 0.000 0.445 286 V N -3.273 116.696 119.914 0.091 0.000 2.878 286 V HA 0.145 4.266 4.120 0.001 0.000 0.250 286 V C 2.597 178.721 176.094 0.051 0.000 1.075 286 V CA 1.583 63.905 62.300 0.037 0.000 1.096 286 V CB -1.534 30.295 31.823 0.010 0.000 0.724 286 V HN 0.592 nan 8.190 nan 0.000 0.467 287 R N 0.987 121.528 120.500 0.068 0.000 2.083 287 R HA -0.199 4.141 4.340 0.001 0.000 0.237 287 R C 2.053 178.394 176.300 0.070 0.000 1.137 287 R CA 2.261 58.395 56.100 0.058 0.000 0.951 287 R CB -1.556 28.772 30.300 0.047 0.000 0.851 287 R HN 0.766 nan 8.270 nan 0.000 0.434 288 E N 0.377 120.625 120.200 0.079 0.000 2.017 288 E HA -0.067 4.283 4.350 0.001 0.000 0.193 288 E C 2.257 178.933 176.600 0.127 0.000 0.997 288 E CA 1.337 57.795 56.400 0.097 0.000 0.804 288 E CB -0.213 29.537 29.700 0.082 0.000 0.757 288 E HN 0.467 nan 8.360 nan 0.000 0.448 289 L N 0.598 121.880 121.223 0.098 0.000 2.187 289 L HA -0.190 4.150 4.340 0.001 0.000 0.213 289 L C 2.508 179.474 176.870 0.160 0.000 1.100 289 L CA 1.095 56.003 54.840 0.114 0.000 0.765 289 L CB -0.186 41.913 42.059 0.067 0.000 0.904 289 L HN 0.069 nan 8.230 nan 0.000 0.437 290 R N -0.870 119.695 120.500 0.108 0.000 2.093 290 R HA -0.116 4.224 4.340 0.001 0.000 0.224 290 R C 1.839 178.207 176.300 0.112 0.000 1.101 290 R CA 1.023 57.180 56.100 0.094 0.000 0.979 290 R CB -0.213 30.118 30.300 0.051 0.000 0.877 290 R HN 0.251 nan 8.270 nan 0.000 0.441 291 D N 0.390 120.861 120.400 0.119 0.000 2.123 291 D HA -0.152 4.489 4.640 0.001 0.000 0.200 291 D C 1.533 177.916 176.300 0.139 0.000 0.976 291 D CA 0.855 54.919 54.000 0.106 0.000 0.831 291 D CB -0.017 40.839 40.800 0.094 0.000 0.974 291 D HN 0.012 nan 8.370 nan 0.000 0.469 292 F N 1.831 121.805 119.950 0.040 0.000 2.010 292 F HA -0.245 4.282 4.527 0.001 0.000 0.296 292 F C 2.252 178.084 175.800 0.053 0.000 1.146 292 F CA 2.378 60.402 58.000 0.040 0.000 1.181 292 F CB -0.839 38.187 39.000 0.043 0.000 0.965 292 F HN 0.026 nan 8.300 nan 0.000 0.480 293 I N -0.452 120.339 120.570 0.368 0.000 2.143 293 I HA -0.328 3.842 4.170 0.001 0.000 0.245 293 I C 2.059 178.208 176.117 0.054 0.000 1.068 293 I CA 2.410 63.833 61.300 0.204 0.000 1.326 293 I CB -1.926 36.211 38.000 0.228 0.000 1.028 293 I HN 0.221 nan 8.210 nan 0.000 0.412 294 T N 0.378 114.965 114.554 0.055 0.000 2.622 294 T HA -0.242 4.108 4.350 0.001 0.000 0.266 294 T C 1.882 176.575 174.700 -0.012 0.000 1.047 294 T CA 2.246 64.362 62.100 0.027 0.000 1.159 294 T CB -0.449 68.439 68.868 0.033 0.000 0.863 294 T HN 0.549 nan 8.240 nan 0.000 0.422 295 Q N 0.005 119.775 119.800 -0.050 0.000 2.045 295 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 295 Q C 2.488 178.426 176.000 -0.103 0.000 0.991 295 Q CA 1.326 57.080 55.803 -0.081 0.000 0.851 295 Q CB -0.351 28.317 28.738 -0.116 0.000 0.911 295 Q HN 0.412 nan 8.270 nan 0.000 0.418 296 I N 1.073 121.498 120.570 -0.242 0.000 2.194 296 I HA -0.280 3.890 4.170 0.001 0.000 0.246 296 I C 2.068 178.201 176.117 0.028 0.000 1.093 296 I CA 1.655 62.853 61.300 -0.170 0.000 1.355 296 I CB -0.905 36.903 38.000 -0.320 0.000 1.046 296 I HN 0.339 nan 8.210 nan 0.000 0.413 297 E N 0.573 120.789 120.200 0.026 0.000 2.110 297 E HA -0.179 4.172 4.350 0.001 0.000 0.193 297 E C 2.302 178.914 176.600 0.020 0.000 0.988 297 E CA 1.313 57.744 56.400 0.051 0.000 0.804 297 E CB -0.096 29.635 29.700 0.052 0.000 0.745 297 E HN 0.505 nan 8.360 nan 0.000 0.458 298 A N 0.295 123.123 122.820 0.013 0.000 1.930 298 A HA -0.197 4.123 4.320 0.001 0.000 0.217 298 A C 1.943 179.520 177.584 -0.011 0.000 1.175 298 A CA 1.118 53.154 52.037 -0.001 0.000 0.627 298 A CB -0.619 18.384 19.000 0.005 0.000 0.815 298 A HN 0.409 nan 8.150 nan 0.000 0.443 299 Y N -0.402 119.836 120.300 -0.104 0.000 2.314 299 Y HA 0.207 4.757 4.550 0.001 0.000 0.293 299 Y C 1.608 177.358 175.900 -0.251 0.000 1.129 299 Y CA 1.436 59.451 58.100 -0.141 0.000 1.201 299 Y CB 0.163 38.569 38.460 -0.091 0.000 0.999 299 Y HN 0.462 nan 8.280 nan 0.000 0.541 300 G N -1.733 106.972 108.800 -0.159 0.000 2.151 300 G HA2 -0.215 3.746 3.960 0.001 0.000 0.140 300 G HA3 -0.215 3.746 3.960 0.001 0.000 0.140 300 G C -0.030 174.680 174.900 -0.317 0.000 1.020 300 G CA -0.104 44.814 45.100 -0.303 0.000 0.688 300 G HN 0.216 nan 8.290 nan 0.000 0.500 301 F N 1.846 121.836 119.950 0.067 0.000 2.908 301 F HA 0.455 4.982 4.527 0.001 0.000 0.328 301 F C 1.938 177.857 175.800 0.199 0.000 1.211 301 F CA -0.246 57.782 58.000 0.048 0.000 1.291 301 F CB 0.570 39.484 39.000 -0.144 0.000 0.962 301 F HN 0.132 nan 8.300 nan 0.000 0.505 302 G N -0.198 108.789 108.800 0.311 0.000 2.418 302 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 302 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 302 G C 1.306 176.387 174.900 0.302 0.000 1.158 302 G CA 0.751 46.005 45.100 0.256 0.000 0.771 302 G HN 0.169 nan 8.290 nan 0.000 0.545 303 D N -0.625 119.985 120.400 0.351 0.000 2.371 303 D HA -0.009 4.632 4.640 0.001 0.000 0.221 303 D C 1.562 177.991 176.300 0.216 0.000 0.986 303 D CA 0.320 54.469 54.000 0.248 0.000 0.899 303 D CB -0.056 40.849 40.800 0.174 0.000 0.902 303 D HN 0.555 nan 8.370 nan 0.000 0.530 304 W N 0.508 121.905 121.300 0.162 0.000 2.683 304 W HA 0.117 4.777 4.660 0.001 0.000 0.267 304 W C 0.874 177.467 176.519 0.124 0.000 1.243 304 W CA -0.067 57.347 57.345 0.116 0.000 1.380 304 W CB -0.294 29.227 29.460 0.101 0.000 1.063 304 W HN -0.276 nan 8.180 nan 0.000 0.599 305 V N 0.482 120.633 119.914 0.395 0.000 2.743 305 V HA 0.614 4.735 4.120 0.001 0.000 0.301 305 V C -0.331 175.940 176.094 0.296 0.000 1.057 305 V CA -1.076 61.428 62.300 0.341 0.000 1.006 305 V CB 2.157 34.205 31.823 0.375 0.000 1.024 305 V HN 0.032 nan 8.190 nan 0.000 0.473 306 I N 3.089 123.827 120.570 0.280 0.000 2.722 306 I HA 0.456 4.627 4.170 0.001 0.000 0.292 306 I C -1.436 174.801 176.117 0.199 0.000 1.267 306 I CA -0.771 60.671 61.300 0.237 0.000 1.036 306 I CB 2.185 40.319 38.000 0.225 0.000 1.281 306 I HN 0.874 nan 8.210 nan 0.000 0.423 307 F N 6.954 126.950 119.950 0.076 0.000 2.399 307 F HA 0.461 4.989 4.527 0.001 0.000 0.342 307 F C -0.423 175.377 175.800 -0.001 0.000 1.106 307 F CA 0.498 58.518 58.000 0.033 0.000 1.196 307 F CB 0.615 39.633 39.000 0.030 0.000 1.163 307 F HN 0.370 nan 8.300 nan 0.000 0.547 308 D N 3.898 123.694 120.400 -1.007 0.000 2.891 308 D HA 0.293 4.933 4.640 0.001 0.000 0.224 308 D C -0.344 175.384 176.300 -0.954 0.000 1.321 308 D CA -0.224 53.357 54.000 -0.697 0.000 0.929 308 D CB 2.102 42.665 40.800 -0.394 0.000 1.551 308 D HN 0.700 nan 8.370 nan 0.000 0.574 309 A N 2.027 124.491 122.820 -0.594 0.000 2.238 309 A HA 0.004 4.324 4.320 0.001 0.000 0.208 309 A C 1.514 179.000 177.584 -0.164 0.000 1.177 309 A CA 0.869 52.727 52.037 -0.297 0.000 0.804 309 A CB -0.051 18.995 19.000 0.077 0.000 0.823 309 A HN 0.416 nan 8.150 nan 0.000 0.482 310 S N -0.818 114.774 115.700 -0.179 0.000 2.605 310 S HA 0.190 4.660 4.470 0.001 0.000 0.217 310 S C 0.183 174.704 174.600 -0.132 0.000 0.958 310 S CA -0.099 58.029 58.200 -0.118 0.000 0.919 310 S CB -0.347 62.793 63.200 -0.100 0.000 0.780 310 S HN 0.051 nan 8.310 nan 0.000 0.507 311 V N 3.417 123.225 119.914 -0.176 0.000 2.370 311 V HA 0.216 4.336 4.120 0.001 0.000 0.257 311 V C 0.733 176.772 176.094 -0.091 0.000 1.064 311 V CA -0.016 62.196 62.300 -0.147 0.000 0.975 311 V CB 0.462 32.176 31.823 -0.181 0.000 1.067 311 V HN 0.558 nan 8.190 nan 0.000 0.485 312 V N 2.500 122.381 119.914 -0.055 0.000 2.991 312 V HA 0.458 4.578 4.120 0.001 0.000 0.355 312 V C 0.467 176.567 176.094 0.010 0.000 1.384 312 V CA -0.770 61.521 62.300 -0.015 0.000 1.171 312 V CB 0.105 31.912 31.823 -0.027 0.000 1.190 312 V HN 0.626 nan 8.190 nan 0.000 0.540 313 R N 2.137 122.648 120.500 0.018 0.000 2.343 313 R HA 0.507 4.848 4.340 0.001 0.000 0.326 313 R C 1.411 177.794 176.300 0.138 0.000 1.055 313 R CA 1.204 57.330 56.100 0.045 0.000 0.961 313 R CB -0.079 30.238 30.300 0.028 0.000 0.978 313 R HN 1.098 nan 8.270 nan 0.000 0.443 314 G N 4.132 112.981 108.800 0.081 0.000 2.258 314 G HA2 -0.327 3.634 3.960 0.001 0.000 0.274 314 G HA3 -0.327 3.634 3.960 0.001 0.000 0.274 314 G C 0.526 175.531 174.900 0.175 0.000 1.021 314 G CA 0.520 45.667 45.100 0.078 0.000 0.798 314 G HN 0.662 nan 8.290 nan 0.000 0.507 315 L N -0.457 120.877 121.223 0.185 0.000 2.362 315 L HA 0.331 4.672 4.340 0.001 0.000 0.219 315 L C 2.838 179.805 176.870 0.162 0.000 1.134 315 L CA 2.173 57.155 54.840 0.237 0.000 0.807 315 L CB -0.248 41.894 42.059 0.138 0.000 0.927 315 L HN 0.463 nan 8.230 nan 0.000 0.447 316 A N -0.394 122.484 122.820 0.096 0.000 1.978 316 A HA -0.308 4.013 4.320 0.001 0.000 0.220 316 A C 2.113 179.754 177.584 0.095 0.000 1.170 316 A CA 1.941 54.023 52.037 0.075 0.000 0.636 316 A CB -0.910 18.111 19.000 0.035 0.000 0.810 316 A HN 0.743 nan 8.150 nan 0.000 0.448 317 Y N -1.781 118.462 120.300 -0.094 0.000 2.482 317 Y HA 0.352 4.902 4.550 0.001 0.000 0.270 317 Y C 0.390 176.175 175.900 -0.192 0.000 1.152 317 Y CA -0.723 57.268 58.100 -0.182 0.000 1.292 317 Y CB -0.107 38.191 38.460 -0.269 0.000 1.070 317 Y HN 0.285 nan 8.280 nan 0.000 0.528 318 Y N -0.512 119.784 120.300 -0.008 0.000 2.418 318 Y HA 0.291 4.841 4.550 0.001 0.000 0.327 318 Y C 1.421 177.303 175.900 -0.030 0.000 1.309 318 Y CA -0.055 58.010 58.100 -0.058 0.000 1.423 318 Y CB 1.412 39.869 38.460 -0.006 0.000 1.423 318 Y HN -0.171 nan 8.280 nan 0.000 0.532 319 T N -1.388 113.273 114.554 0.178 0.000 3.057 319 T HA 0.257 4.607 4.350 0.001 0.000 0.254 319 T C 0.510 175.253 174.700 0.071 0.000 0.965 319 T CA 0.508 62.663 62.100 0.092 0.000 0.978 319 T CB 0.421 69.327 68.868 0.063 0.000 1.169 319 T HN 0.883 nan 8.240 nan 0.000 0.489 320 G N 0.577 109.407 108.800 0.050 0.000 3.377 320 G HA2 0.586 4.546 3.960 0.001 0.000 0.182 320 G HA3 0.586 4.546 3.960 0.001 0.000 0.182 320 G C -0.714 174.172 174.900 -0.023 0.000 1.166 320 G CA -0.684 44.428 45.100 0.021 0.000 0.771 320 G HN 0.293 nan 8.290 nan 0.000 0.701 321 I N 1.552 122.093 120.570 -0.048 0.000 2.648 321 I HA 0.312 4.483 4.170 0.001 0.000 0.284 321 I C 0.416 176.435 176.117 -0.163 0.000 1.153 321 I CA -0.145 61.097 61.300 -0.097 0.000 1.426 321 I CB 1.148 39.064 38.000 -0.140 0.000 1.381 321 I HN 0.250 nan 8.210 nan 0.000 0.571 322 V N 4.649 124.431 119.914 -0.221 0.000 2.960 322 V HA 0.790 4.910 4.120 0.001 0.000 0.315 322 V C -0.783 175.193 176.094 -0.196 0.000 1.087 322 V CA -0.664 61.364 62.300 -0.454 0.000 0.982 322 V CB 1.878 33.377 31.823 -0.541 0.000 1.039 322 V HN 0.681 nan 8.190 nan 0.000 0.437 323 F N -0.812 118.966 119.950 -0.287 0.000 2.685 323 F HA 0.899 5.426 4.527 0.001 0.000 0.315 323 F C -0.640 175.085 175.800 -0.125 0.000 1.126 323 F CA -0.821 57.067 58.000 -0.186 0.000 0.950 323 F CB 2.026 40.935 39.000 -0.151 0.000 1.360 323 F HN 0.800 nan 8.300 nan 0.000 0.469 324 E N 0.876 121.154 120.200 0.130 0.000 2.404 324 E HA 0.399 4.749 4.350 0.001 0.000 0.298 324 E C -0.634 176.074 176.600 0.181 0.000 0.908 324 E CA -0.630 55.804 56.400 0.056 0.000 0.808 324 E CB 1.425 31.110 29.700 -0.026 0.000 1.380 324 E HN 1.186 nan 8.360 nan 0.000 0.392 325 G N 3.272 112.147 108.800 0.124 0.000 2.414 325 G HA2 0.344 4.304 3.960 0.001 0.000 0.236 325 G HA3 0.344 4.304 3.960 0.001 0.000 0.236 325 G C -0.423 174.616 174.900 0.231 0.000 1.293 325 G CA 0.405 45.576 45.100 0.118 0.000 0.869 325 G HN 0.443 nan 8.290 nan 0.000 0.556 326 F N 0.011 119.959 119.950 -0.004 0.000 2.703 326 F HA 0.462 4.989 4.527 0.001 0.000 0.308 326 F C -0.890 174.932 175.800 0.036 0.000 1.126 326 F CA -2.097 55.912 58.000 0.014 0.000 0.959 326 F CB 1.112 40.119 39.000 0.011 0.000 1.297 326 F HN 0.547 nan 8.300 nan 0.000 0.441 327 D N 1.912 122.324 120.400 0.021 0.000 2.255 327 D HA 0.268 4.909 4.640 0.001 0.000 0.249 327 D C 0.286 176.582 176.300 -0.007 0.000 1.078 327 D CA -0.546 53.427 54.000 -0.045 0.000 0.896 327 D CB 1.891 42.805 40.800 0.190 0.000 1.194 327 D HN 0.816 nan 8.370 nan 0.000 0.429 328 R N 0.824 121.258 120.500 -0.110 0.000 2.193 328 R HA -0.030 4.310 4.340 0.001 0.000 0.213 328 R C 0.222 176.575 176.300 0.088 0.000 1.055 328 R CA 0.482 56.591 56.100 0.015 0.000 0.995 328 R CB 0.110 30.358 30.300 -0.087 0.000 0.893 328 R HN 0.473 nan 8.270 nan 0.000 0.459 329 D N 0.101 120.535 120.400 0.055 0.000 2.352 329 D HA 0.043 4.684 4.640 0.001 0.000 0.232 329 D C 1.033 177.350 176.300 0.028 0.000 1.055 329 D CA 0.659 54.681 54.000 0.036 0.000 0.891 329 D CB 0.180 40.990 40.800 0.016 0.000 0.897 329 D HN 0.383 nan 8.370 nan 0.000 0.529 330 G N 1.266 110.112 108.800 0.077 0.000 2.179 330 G HA2 -0.337 3.623 3.960 0.001 0.000 0.257 330 G HA3 -0.337 3.623 3.960 0.001 0.000 0.257 330 G C 1.085 175.965 174.900 -0.033 0.000 1.010 330 G CA 0.262 45.395 45.100 0.053 0.000 0.736 330 G HN 0.264 nan 8.290 nan 0.000 0.513 331 N N -0.830 117.806 118.700 -0.107 0.000 2.402 331 N HA 0.199 4.939 4.740 0.001 0.000 0.174 331 N C 0.622 175.796 175.510 -0.559 0.000 1.027 331 N CA 0.780 53.588 53.050 -0.404 0.000 0.891 331 N CB 0.109 38.206 38.487 -0.650 0.000 1.016 331 N HN 0.471 nan 8.380 nan 0.000 0.439 332 F N 0.240 120.210 119.950 0.034 0.000 2.594 332 F HA 0.600 5.128 4.527 0.001 0.000 0.335 332 F C 1.334 177.152 175.800 0.030 0.000 1.058 332 F CA -1.085 56.932 58.000 0.028 0.000 0.981 332 F CB 0.466 39.483 39.000 0.029 0.000 1.289 332 F HN -0.218 nan 8.300 nan 0.000 0.490 333 R N 0.595 121.239 120.500 0.239 0.000 3.064 333 R HA 0.648 4.989 4.340 0.001 0.000 0.280 333 R C -0.050 176.320 176.300 0.116 0.000 1.182 333 R CA -0.005 56.170 56.100 0.125 0.000 1.155 333 R CB -0.957 29.389 30.300 0.078 0.000 1.112 333 R HN 1.019 nan 8.270 nan 0.000 0.564 334 A N -0.236 122.618 122.820 0.057 0.000 2.450 334 A HA 0.458 4.779 4.320 0.001 0.000 0.255 334 A C 1.200 178.770 177.584 -0.024 0.000 1.096 334 A CA -0.508 51.551 52.037 0.037 0.000 0.778 334 A CB 0.321 19.325 19.000 0.006 0.000 1.031 334 A HN 0.643 nan 8.150 nan 0.000 0.494 335 L N 2.249 123.433 121.223 -0.066 0.000 1.993 335 L HA -0.001 4.340 4.340 0.001 0.000 0.206 335 L C 1.397 178.009 176.870 -0.429 0.000 1.074 335 L CA 1.690 56.393 54.840 -0.228 0.000 0.746 335 L CB -1.729 40.181 42.059 -0.247 0.000 0.896 335 L HN 0.960 nan 8.230 nan 0.000 0.435 336 C N -2.797 116.243 119.300 -0.434 0.000 3.028 336 C HA 0.938 5.399 4.460 0.001 0.000 0.338 336 C C 0.144 175.048 174.990 -0.142 0.000 1.366 336 C CA -0.397 58.400 59.018 -0.369 0.000 1.610 336 C CB 1.092 28.485 27.740 -0.578 0.000 2.063 336 C HN 0.524 nan 8.230 nan 0.000 0.463 337 G N -1.033 107.727 108.800 -0.067 0.000 2.655 337 G HA2 0.810 4.770 3.960 0.001 0.000 0.296 337 G HA3 0.810 4.770 3.960 0.001 0.000 0.296 337 G C -0.782 174.023 174.900 -0.159 0.000 1.485 337 G CA 0.284 45.303 45.100 -0.135 0.000 0.869 337 G HN 2.100 nan 8.290 nan 0.000 0.540 338 G N -1.350 107.056 108.800 -0.656 0.000 2.428 338 G HA2 1.017 4.977 3.960 0.001 0.000 0.304 338 G HA3 1.017 4.977 3.960 0.001 0.000 0.304 338 G C -0.277 173.820 174.900 -1.339 0.000 1.303 338 G CA 0.454 45.191 45.100 -0.605 0.000 0.825 338 G HN 2.096 nan 8.290 nan 0.000 0.484 339 G N -1.270 107.024 108.800 -0.843 0.000 2.428 339 G HA2 0.592 4.553 3.960 0.001 0.000 0.304 339 G HA3 0.592 4.553 3.960 0.001 0.000 0.304 339 G C -1.318 173.360 174.900 -0.369 0.000 1.303 339 G CA -0.412 44.191 45.100 -0.830 0.000 0.825 339 G HN 0.818 nan 8.290 nan 0.000 0.484 340 R N -0.469 119.891 120.500 -0.233 0.000 2.254 340 R HA 0.557 4.898 4.340 0.001 0.000 0.318 340 R C -1.128 175.124 176.300 -0.080 0.000 1.031 340 R CA -0.583 55.398 56.100 -0.198 0.000 0.905 340 R CB 0.291 30.549 30.300 -0.069 0.000 1.050 340 R HN 0.614 nan 8.270 nan 0.000 0.456 341 Y N 2.549 122.893 120.300 0.073 0.000 2.686 341 Y HA 0.371 4.922 4.550 0.001 0.000 0.331 341 Y C -0.434 175.432 175.900 -0.056 0.000 0.996 341 Y CA -1.635 56.424 58.100 -0.068 0.000 1.293 341 Y CB 1.004 39.270 38.460 -0.324 0.000 1.092 341 Y HN 0.555 nan 8.280 nan 0.000 0.524 342 D N 1.084 121.538 120.400 0.090 0.000 2.317 342 D HA -0.097 4.543 4.640 0.001 0.000 0.211 342 D C 0.672 177.002 176.300 0.050 0.000 0.966 342 D CA 1.029 55.064 54.000 0.059 0.000 0.876 342 D CB 0.141 40.960 40.800 0.032 0.000 0.927 342 D HN 0.541 nan 8.370 nan 0.000 0.519 343 N N 0.335 119.058 118.700 0.039 0.000 2.336 343 N HA -0.004 4.737 4.740 0.001 0.000 0.189 343 N C 1.576 177.084 175.510 -0.004 0.000 1.113 343 N CA -0.111 52.943 53.050 0.006 0.000 0.858 343 N CB 0.195 38.673 38.487 -0.016 0.000 0.970 343 N HN 0.129 nan 8.380 nan 0.000 0.471 344 L N 0.831 122.069 121.223 0.024 0.000 1.990 344 L HA -0.086 4.255 4.340 0.001 0.000 0.213 344 L C 1.603 178.533 176.870 0.101 0.000 1.072 344 L CA 1.753 56.597 54.840 0.006 0.000 0.755 344 L CB -0.618 41.427 42.059 -0.022 0.000 0.889 344 L HN 0.124 nan 8.230 nan 0.000 0.432 345 L N -1.002 120.265 121.223 0.074 0.000 2.179 345 L HA -0.111 4.230 4.340 0.001 0.000 0.208 345 L C 2.424 179.331 176.870 0.062 0.000 1.096 345 L CA 1.479 56.368 54.840 0.082 0.000 0.779 345 L CB -1.424 40.646 42.059 0.019 0.000 0.922 345 L HN 0.453 nan 8.230 nan 0.000 0.443 346 T N -3.559 111.006 114.554 0.019 0.000 2.788 346 T HA -0.179 4.172 4.350 0.001 0.000 0.268 346 T C 1.861 176.535 174.700 -0.044 0.000 1.044 346 T CA 1.708 63.803 62.100 -0.008 0.000 1.139 346 T CB -0.740 68.119 68.868 -0.015 0.000 0.867 346 T HN 0.162 nan 8.240 nan 0.000 0.454 347 T N 1.409 115.911 114.554 -0.087 0.000 2.624 347 T HA -0.146 4.205 4.350 0.001 0.000 0.268 347 T C 1.139 175.640 174.700 -0.331 0.000 1.041 347 T CA 1.629 63.584 62.100 -0.241 0.000 1.159 347 T CB -0.677 67.962 68.868 -0.381 0.000 0.863 347 T HN 0.596 nan 8.240 nan 0.000 0.434 348 Y N 0.815 121.084 120.300 -0.053 0.000 2.465 348 Y HA 0.378 4.928 4.550 0.001 0.000 0.311 348 Y C 1.657 177.527 175.900 -0.050 0.000 1.204 348 Y CA -0.055 58.009 58.100 -0.060 0.000 1.272 348 Y CB -0.343 38.072 38.460 -0.075 0.000 1.083 348 Y HN 0.379 nan 8.280 nan 0.000 0.508 349 G N -0.197 108.617 108.800 0.024 0.000 2.141 349 G HA2 -0.253 3.708 3.960 0.001 0.000 0.195 349 G HA3 -0.253 3.708 3.960 0.001 0.000 0.195 349 G C 0.031 174.938 174.900 0.011 0.000 1.012 349 G CA 0.083 45.187 45.100 0.007 0.000 0.696 349 G HN 0.296 nan 8.290 nan 0.000 0.508 350 S N 0.878 116.587 115.700 0.015 0.000 2.528 350 S HA 0.541 5.012 4.470 0.001 0.000 0.277 350 S C 0.291 174.889 174.600 -0.003 0.000 1.297 350 S CA -0.469 57.735 58.200 0.006 0.000 1.052 350 S CB 1.211 64.415 63.200 0.007 0.000 0.917 350 S HN 0.240 nan 8.310 nan 0.000 0.492 351 P HA 0.027 nan 4.420 nan 0.000 0.218 351 P C 0.440 177.736 177.300 -0.007 0.000 1.152 351 P CA 0.730 63.826 63.100 -0.007 0.000 0.826 351 P CB -0.128 31.568 31.700 -0.006 0.000 0.790 352 T N 0.302 114.851 114.554 -0.008 0.000 2.743 352 T HA 0.596 4.946 4.350 0.001 0.000 0.292 352 T C -0.120 174.575 174.700 -0.010 0.000 0.972 352 T CA -0.750 61.344 62.100 -0.009 0.000 0.967 352 T CB -0.100 68.761 68.868 -0.012 0.000 0.926 352 T HN 0.134 nan 8.240 nan 0.000 0.459 353 A N 4.525 127.341 122.820 -0.007 0.000 2.565 353 A HA 0.474 4.794 4.320 0.001 0.000 0.237 353 A C -0.014 177.565 177.584 -0.008 0.000 1.053 353 A CA -0.073 51.961 52.037 -0.004 0.000 0.755 353 A CB 0.037 19.037 19.000 -0.001 0.000 0.980 353 A HN 0.784 nan 8.150 nan 0.000 0.506 354 V N 5.894 125.804 119.914 -0.008 0.000 2.531 354 V HA 0.400 4.521 4.120 0.001 0.000 0.301 354 V C -2.189 173.903 176.094 -0.004 0.000 1.034 354 V CA -1.421 60.868 62.300 -0.018 0.000 0.865 354 V CB 1.869 33.669 31.823 -0.039 0.000 0.995 354 V HN 0.883 nan 8.190 nan 0.000 0.424 355 P HA 0.293 nan 4.420 nan 0.000 0.269 355 P C -0.794 176.508 177.300 0.003 0.000 1.215 355 P CA -0.181 62.920 63.100 0.002 0.000 0.780 355 P CB 0.722 32.418 31.700 -0.006 0.000 0.898 356 C N 1.476 120.782 119.300 0.011 0.000 2.931 356 C HA 0.440 4.901 4.460 0.001 0.000 0.370 356 C C -0.411 174.462 174.990 -0.196 0.000 1.071 356 C CA -0.315 58.704 59.018 0.002 0.000 1.266 356 C CB 1.500 29.373 27.740 0.223 0.000 1.691 356 C HN 0.361 nan 8.230 nan 0.000 0.511 357 V N 2.280 122.078 119.914 -0.194 0.000 2.823 357 V HA 1.057 5.178 4.120 0.001 0.000 0.312 357 V C 0.324 176.325 176.094 -0.155 0.000 1.072 357 V CA -0.023 62.105 62.300 -0.287 0.000 0.937 357 V CB 1.874 33.672 31.823 -0.042 0.000 1.013 357 V HN 1.268 nan 8.190 nan 0.000 0.430 358 G N 1.775 110.492 108.800 -0.138 0.000 2.506 358 G HA2 0.761 4.721 3.960 0.001 0.000 0.292 358 G HA3 0.761 4.721 3.960 0.001 0.000 0.292 358 G C -1.780 173.268 174.900 0.246 0.000 1.425 358 G CA -0.417 44.743 45.100 0.101 0.000 0.788 358 G HN 1.206 nan 8.290 nan 0.000 0.490 359 F N -1.402 118.633 119.950 0.142 0.000 2.662 359 F HA 0.908 5.436 4.527 0.001 0.000 0.312 359 F C -0.063 175.758 175.800 0.034 0.000 1.113 359 F CA -1.145 56.902 58.000 0.077 0.000 0.951 359 F CB 1.492 40.571 39.000 0.131 0.000 1.344 359 F HN 0.915 nan 8.300 nan 0.000 0.462 360 G N 0.515 109.549 108.800 0.390 0.000 2.452 360 G HA2 0.608 4.568 3.960 0.001 0.000 0.324 360 G HA3 0.608 4.568 3.960 0.001 0.000 0.324 360 G C -2.469 172.654 174.900 0.372 0.000 1.214 360 G CA -0.789 44.479 45.100 0.281 0.000 0.947 360 G HN 0.814 nan 8.290 nan 0.000 0.478 361 F N 2.453 122.509 119.950 0.176 0.000 2.646 361 F HA 0.500 5.027 4.527 0.001 0.000 0.364 361 F C 0.839 176.739 175.800 0.167 0.000 1.137 361 F CA -0.773 57.330 58.000 0.171 0.000 1.085 361 F CB 1.110 40.231 39.000 0.202 0.000 1.331 361 F HN 0.749 nan 8.300 nan 0.000 0.472 362 G N 2.739 111.720 108.800 0.303 0.000 2.690 362 G HA2 0.021 3.981 3.960 0.001 0.000 0.239 362 G HA3 0.021 3.981 3.960 0.001 0.000 0.239 362 G C 0.387 175.586 174.900 0.499 0.000 1.233 362 G CA 0.042 45.342 45.100 0.333 0.000 0.847 362 G HN 0.733 nan 8.290 nan 0.000 0.588 363 D N -1.273 119.420 120.400 0.488 0.000 2.395 363 D HA 0.007 4.648 4.640 0.001 0.000 0.213 363 D C 1.457 177.970 176.300 0.356 0.000 1.110 363 D CA -0.119 54.206 54.000 0.542 0.000 0.835 363 D CB -0.184 41.011 40.800 0.658 0.000 0.965 363 D HN 0.241 nan 8.370 nan 0.000 0.505 364 C N -0.479 118.972 119.300 0.253 0.000 2.742 364 C HA 0.179 4.639 4.460 0.001 0.000 0.284 364 C C 2.483 177.515 174.990 0.071 0.000 1.481 364 C CA 0.491 59.598 59.018 0.148 0.000 1.809 364 C CB -0.467 27.337 27.740 0.106 0.000 1.991 364 C HN 0.137 nan 8.230 nan 0.000 0.660 365 V N 3.815 123.749 119.914 0.034 0.000 2.469 365 V HA -0.184 3.937 4.120 0.001 0.000 0.251 365 V C 2.330 178.331 176.094 -0.155 0.000 1.064 365 V CA 2.132 64.387 62.300 -0.075 0.000 1.066 365 V CB -0.809 30.988 31.823 -0.044 0.000 0.667 365 V HN 0.589 nan 8.190 nan 0.000 0.461 366 I N -0.222 120.354 120.570 0.009 0.000 2.361 366 I HA -0.132 4.038 4.170 0.001 0.000 0.251 366 I C 2.383 178.508 176.117 0.013 0.000 1.133 366 I CA 1.230 62.570 61.300 0.066 0.000 1.413 366 I CB -1.651 36.563 38.000 0.357 0.000 1.073 366 I HN 0.198 nan 8.210 nan 0.000 0.424 367 V N 1.271 121.201 119.914 0.027 0.000 2.407 367 V HA -0.181 3.940 4.120 0.001 0.000 0.245 367 V C 2.531 178.578 176.094 -0.078 0.000 1.041 367 V CA 1.394 63.700 62.300 0.010 0.000 1.040 367 V CB -0.595 31.261 31.823 0.055 0.000 0.671 367 V HN 0.365 nan 8.190 nan 0.000 0.455 368 E N 0.025 120.131 120.200 -0.155 0.000 2.070 368 E HA -0.299 4.051 4.350 0.001 0.000 0.197 368 E C 2.125 178.479 176.600 -0.410 0.000 1.004 368 E CA 1.724 57.987 56.400 -0.229 0.000 0.805 368 E CB -0.309 29.227 29.700 -0.273 0.000 0.744 368 E HN 0.399 nan 8.360 nan 0.000 0.451 369 L N 1.082 121.868 121.223 -0.728 0.000 1.976 369 L HA -0.182 4.158 4.340 0.001 0.000 0.209 369 L C 2.151 178.947 176.870 -0.124 0.000 1.071 369 L CA 1.631 56.155 54.840 -0.526 0.000 0.746 369 L CB -0.630 41.174 42.059 -0.425 0.000 0.890 369 L HN 0.118 nan 8.230 nan 0.000 0.432 370 L N -0.124 121.055 121.223 -0.074 0.000 2.081 370 L HA -0.280 4.060 4.340 0.001 0.000 0.212 370 L C 2.380 179.253 176.870 0.005 0.000 1.080 370 L CA 1.760 56.602 54.840 0.003 0.000 0.754 370 L CB -0.805 41.278 42.059 0.040 0.000 0.893 370 L HN 0.484 nan 8.230 nan 0.000 0.433 371 N N -0.128 118.567 118.700 -0.009 0.000 2.058 371 N HA -0.221 4.520 4.740 0.001 0.000 0.191 371 N C 2.016 177.553 175.510 0.045 0.000 1.037 371 N CA 1.898 54.955 53.050 0.012 0.000 0.848 371 N CB -0.070 38.425 38.487 0.013 0.000 1.021 371 N HN 0.371 nan 8.380 nan 0.000 0.422 372 E N -0.013 120.240 120.200 0.088 0.000 2.110 372 E HA -0.119 4.231 4.350 0.001 0.000 0.193 372 E C 2.000 178.654 176.600 0.090 0.000 0.988 372 E CA 2.000 58.479 56.400 0.133 0.000 0.804 372 E CB -1.352 28.513 29.700 0.274 0.000 0.745 372 E HN 0.702 nan 8.360 nan 0.000 0.458 373 K N 0.318 120.763 120.400 0.075 0.000 2.444 373 K HA 0.194 4.515 4.320 0.001 0.000 0.193 373 K C 0.994 177.617 176.600 0.038 0.000 1.024 373 K CA 0.681 57.000 56.287 0.054 0.000 1.077 373 K CB -0.549 31.982 32.500 0.051 0.000 0.833 373 K HN 0.480 nan 8.250 nan 0.000 0.517 374 K N -0.838 119.582 120.400 0.033 0.000 3.181 374 K HA -0.138 4.183 4.320 0.001 0.000 0.269 374 K C 0.216 176.825 176.600 0.016 0.000 1.097 374 K CA 0.788 57.087 56.287 0.019 0.000 0.783 374 K CB -2.204 30.307 32.500 0.019 0.000 1.267 374 K HN 0.431 nan 8.250 nan 0.000 0.484 375 L N 0.031 121.265 121.223 0.019 0.000 2.766 375 L HA 0.242 4.582 4.340 0.001 0.000 0.242 375 L C 0.563 177.435 176.870 0.005 0.000 1.136 375 L CA -0.317 54.540 54.840 0.029 0.000 0.933 375 L CB 0.321 42.414 42.059 0.057 0.000 1.241 375 L HN 0.182 nan 8.230 nan 0.000 0.522 376 L N 2.748 123.950 121.223 -0.035 0.000 2.367 376 L HA 0.267 4.608 4.340 0.001 0.000 0.275 376 L C -1.714 175.051 176.870 -0.175 0.000 1.129 376 L CA -1.516 53.258 54.840 -0.110 0.000 0.839 376 L CB 0.439 42.443 42.059 -0.091 0.000 1.133 376 L HN -0.069 nan 8.230 nan 0.000 0.453 377 P HA 0.176 nan 4.420 nan 0.000 0.279 377 P C -1.010 176.131 177.300 -0.265 0.000 1.252 377 P CA -0.601 62.310 63.100 -0.315 0.000 0.811 377 P CB 1.083 32.455 31.700 -0.546 0.000 1.035 378 E N 1.636 121.734 120.200 -0.170 0.000 2.026 378 E HA 0.263 4.613 4.350 0.001 0.000 0.253 378 E C -0.209 176.262 176.600 -0.215 0.000 1.056 378 E CA -0.320 55.980 56.400 -0.168 0.000 0.927 378 E CB -0.052 29.620 29.700 -0.046 0.000 1.172 378 E HN 0.397 nan 8.360 nan 0.000 0.445 379 L N 3.009 124.058 121.223 -0.290 0.000 2.371 379 L HA 0.254 4.595 4.340 0.001 0.000 0.272 379 L C 0.640 177.292 176.870 -0.363 0.000 1.124 379 L CA -0.112 54.598 54.840 -0.217 0.000 0.816 379 L CB 0.581 42.539 42.059 -0.170 0.000 1.129 379 L HN 0.285 nan 8.230 nan 0.000 0.448 380 H N 0.274 119.337 119.070 -0.011 0.000 2.637 380 H HA 0.196 4.753 4.556 0.001 0.000 0.363 380 H C -1.004 174.352 175.328 0.046 0.000 1.131 380 H CA -0.908 55.148 56.048 0.013 0.000 1.183 380 H CB 1.927 31.684 29.762 -0.008 0.000 1.637 380 H HN 0.539 nan 8.280 nan 0.000 0.531 381 H N 1.951 121.081 119.070 0.100 0.000 2.975 381 H HA 0.244 4.800 4.556 0.001 0.000 0.303 381 H C -1.005 174.354 175.328 0.052 0.000 1.023 381 H CA 0.220 56.301 56.048 0.056 0.000 1.473 381 H CB -0.040 29.743 29.762 0.035 0.000 1.498 381 H HN 0.158 nan 8.280 nan 0.000 0.549 382 V N 6.374 126.055 119.914 -0.387 0.000 2.735 382 V HA 0.418 4.538 4.120 0.001 0.000 0.310 382 V C -0.726 175.121 176.094 -0.411 0.000 1.061 382 V CA -0.820 61.281 62.300 -0.332 0.000 0.913 382 V CB 2.165 33.909 31.823 -0.132 0.000 1.005 382 V HN 0.621 nan 8.190 nan 0.000 0.428 383 V N 2.839 122.567 119.914 -0.310 0.000 2.789 383 V HA 0.398 4.518 4.120 0.001 0.000 0.311 383 V C 0.357 176.386 176.094 -0.109 0.000 1.073 383 V CA -0.466 61.717 62.300 -0.194 0.000 0.921 383 V CB 2.148 33.863 31.823 -0.179 0.000 1.009 383 V HN 0.929 nan 8.190 nan 0.000 0.426 384 D N 1.265 121.627 120.400 -0.063 0.000 2.097 384 D HA -0.016 4.624 4.640 0.001 0.000 0.197 384 D C -0.048 176.235 176.300 -0.030 0.000 0.984 384 D CA 1.396 55.373 54.000 -0.039 0.000 0.826 384 D CB 0.437 41.225 40.800 -0.020 0.000 0.973 384 D HN 0.571 nan 8.370 nan 0.000 0.460 385 D N 0.063 120.448 120.400 -0.025 0.000 2.780 385 D HA 0.320 4.961 4.640 0.001 0.000 0.242 385 D C -0.909 175.376 176.300 -0.025 0.000 1.135 385 D CA -0.587 53.404 54.000 -0.014 0.000 0.859 385 D CB 2.740 43.540 40.800 0.000 0.000 1.530 385 D HN -0.115 nan 8.370 nan 0.000 0.493 386 L N 2.310 123.518 121.223 -0.025 0.000 2.298 386 L HA 0.350 4.690 4.340 0.001 0.000 0.284 386 L C -1.118 175.728 176.870 -0.039 0.000 1.013 386 L CA -0.662 54.156 54.840 -0.036 0.000 0.824 386 L CB 1.516 43.547 42.059 -0.046 0.000 1.221 386 L HN 0.123 nan 8.230 nan 0.000 0.418 387 V N 6.951 126.834 119.914 -0.052 0.000 2.461 387 V HA 0.349 4.470 4.120 0.001 0.000 0.275 387 V C 0.311 176.349 176.094 -0.092 0.000 1.047 387 V CA -0.139 62.129 62.300 -0.054 0.000 0.955 387 V CB 1.118 32.911 31.823 -0.050 0.000 0.988 387 V HN 0.566 nan 8.190 nan 0.000 0.471 388 I N 7.693 128.209 120.570 -0.091 0.000 2.382 388 I HA 0.358 4.529 4.170 0.001 0.000 0.285 388 I C -2.500 173.572 176.117 -0.075 0.000 1.007 388 I CA -2.057 59.164 61.300 -0.133 0.000 1.142 388 I CB 2.154 40.008 38.000 -0.243 0.000 1.289 388 I HN 0.421 nan 8.210 nan 0.000 0.453 389 P HA 0.096 nan 4.420 nan 0.000 0.276 389 P C 0.439 177.742 177.300 0.004 0.000 1.230 389 P CA -0.143 62.937 63.100 -0.034 0.000 0.776 389 P CB 0.699 32.361 31.700 -0.062 0.000 0.888 390 F N 2.635 122.539 119.950 -0.076 0.000 2.134 390 F HA -0.178 4.349 4.527 0.001 0.000 0.299 390 F C 0.595 176.365 175.800 -0.050 0.000 1.097 390 F CA 1.794 59.763 58.000 -0.052 0.000 1.264 390 F CB 0.262 39.241 39.000 -0.035 0.000 1.001 390 F HN 0.371 nan 8.300 nan 0.000 0.479 391 D N -3.044 117.391 120.400 0.058 0.000 2.838 391 D HA 0.108 4.748 4.640 0.001 0.000 0.334 391 D C 0.285 176.581 176.300 -0.007 0.000 1.315 391 D CA -0.530 53.455 54.000 -0.026 0.000 0.917 391 D CB -0.060 40.752 40.800 0.021 0.000 1.435 391 D HN -0.237 nan 8.370 nan 0.000 0.517 392 E N -0.528 119.662 120.200 -0.018 0.000 2.347 392 E HA -0.073 4.277 4.350 0.001 0.000 0.196 392 E C 1.699 178.294 176.600 -0.010 0.000 1.008 392 E CA 1.508 57.896 56.400 -0.021 0.000 0.852 392 E CB -0.392 29.295 29.700 -0.022 0.000 0.783 392 E HN 0.692 nan 8.360 nan 0.000 0.505 393 T N -1.537 113.024 114.554 0.010 0.000 2.951 393 T HA -0.055 4.295 4.350 0.001 0.000 0.268 393 T C 1.551 176.264 174.700 0.023 0.000 1.073 393 T CA 0.494 62.604 62.100 0.017 0.000 1.134 393 T CB 0.022 68.908 68.868 0.030 0.000 0.884 393 T HN -0.074 nan 8.240 nan 0.000 0.479 394 M N 0.707 120.312 119.600 0.008 0.000 2.494 394 M HA 0.371 4.851 4.480 0.001 0.000 0.232 394 M C 2.015 178.282 176.300 -0.055 0.000 1.137 394 M CA 0.062 55.346 55.300 -0.026 0.000 1.012 394 M CB -0.757 31.811 32.600 -0.054 0.000 1.567 394 M HN 0.395 nan 8.290 nan 0.000 0.486 395 R N 1.529 121.995 120.500 -0.057 0.000 2.062 395 R HA -0.096 4.244 4.340 0.001 0.000 0.231 395 R C -0.863 175.359 176.300 -0.130 0.000 1.136 395 R CA 1.556 57.605 56.100 -0.084 0.000 0.948 395 R CB -1.065 29.197 30.300 -0.063 0.000 0.845 395 R HN 0.110 nan 8.270 nan 0.000 0.430 396 P HA -0.182 nan 4.420 nan 0.000 0.216 396 P C 0.555 177.643 177.300 -0.354 0.000 1.153 396 P CA 1.480 64.410 63.100 -0.284 0.000 0.858 396 P CB -0.181 31.277 31.700 -0.403 0.000 0.789 397 H N -1.163 117.706 119.070 -0.335 0.000 2.428 397 H HA 0.104 4.660 4.556 0.001 0.000 0.296 397 H C 1.941 177.045 175.328 -0.374 0.000 1.062 397 H CA 1.264 56.966 56.048 -0.577 0.000 1.350 397 H CB -0.682 28.172 29.762 -1.512 0.000 1.403 397 H HN 0.085 nan 8.280 nan 0.000 0.533 398 A N 1.772 124.495 122.820 -0.162 0.000 1.865 398 A HA -0.140 4.180 4.320 0.001 0.000 0.217 398 A C 2.652 180.208 177.584 -0.047 0.000 1.191 398 A CA 1.154 53.141 52.037 -0.083 0.000 0.623 398 A CB -1.037 17.909 19.000 -0.089 0.000 0.826 398 A HN 0.240 nan 8.150 nan 0.000 0.444 399 L N 0.535 121.718 121.223 -0.067 0.000 2.021 399 L HA -0.291 4.050 4.340 0.001 0.000 0.215 399 L C 3.059 179.929 176.870 -0.001 0.000 1.074 399 L CA 2.001 56.819 54.840 -0.038 0.000 0.760 399 L CB -0.552 41.478 42.059 -0.048 0.000 0.889 399 L HN 0.656 nan 8.230 nan 0.000 0.433 400 S N -0.453 115.255 115.700 0.012 0.000 2.399 400 S HA -0.159 4.312 4.470 0.001 0.000 0.231 400 S C 1.896 176.563 174.600 0.112 0.000 1.022 400 S CA 1.122 59.368 58.200 0.077 0.000 0.983 400 S CB -0.582 62.709 63.200 0.152 0.000 0.803 400 S HN 0.403 nan 8.310 nan 0.000 0.480 401 I N 0.417 121.061 120.570 0.124 0.000 2.406 401 I HA -0.029 4.141 4.170 0.001 0.000 0.249 401 I C 2.404 178.562 176.117 0.069 0.000 1.122 401 I CA 0.529 61.905 61.300 0.126 0.000 1.431 401 I CB -0.284 37.807 38.000 0.152 0.000 1.087 401 I HN 0.284 nan 8.210 nan 0.000 0.424 402 L N 1.297 122.544 121.223 0.041 0.000 2.013 402 L HA -0.260 4.080 4.340 0.001 0.000 0.212 402 L C 2.602 179.491 176.870 0.031 0.000 1.073 402 L CA 1.950 56.804 54.840 0.023 0.000 0.753 402 L CB -0.784 41.275 42.059 0.001 0.000 0.890 402 L HN 0.128 nan 8.230 nan 0.000 0.432 403 R N -0.198 120.324 120.500 0.036 0.000 2.094 403 R HA -0.173 4.168 4.340 0.001 0.000 0.239 403 R C 2.439 178.762 176.300 0.038 0.000 1.137 403 R CA 1.942 58.063 56.100 0.036 0.000 0.943 403 R CB -0.558 29.765 30.300 0.038 0.000 0.850 403 R HN 0.337 nan 8.270 nan 0.000 0.433 404 R N -0.056 120.473 120.500 0.047 0.000 2.096 404 R HA -0.162 4.179 4.340 0.001 0.000 0.240 404 R C 2.381 178.702 176.300 0.035 0.000 1.139 404 R CA 2.130 58.256 56.100 0.044 0.000 0.952 404 R CB -0.637 29.696 30.300 0.056 0.000 0.854 404 R HN 0.299 nan 8.270 nan 0.000 0.436 405 L N -0.179 121.065 121.223 0.036 0.000 1.994 405 L HA -0.197 4.144 4.340 0.001 0.000 0.208 405 L C 2.632 179.517 176.870 0.024 0.000 1.071 405 L CA 1.537 56.394 54.840 0.028 0.000 0.745 405 L CB -0.415 41.660 42.059 0.027 0.000 0.892 405 L HN 0.171 nan 8.230 nan 0.000 0.431 406 R N -0.162 120.354 120.500 0.026 0.000 2.096 406 R HA -0.152 4.188 4.340 0.001 0.000 0.235 406 R C 1.916 178.230 176.300 0.023 0.000 1.127 406 R CA 1.405 57.520 56.100 0.026 0.000 0.968 406 R CB -0.337 29.981 30.300 0.030 0.000 0.861 406 R HN 0.365 nan 8.270 nan 0.000 0.440 407 D N 0.642 121.057 120.400 0.024 0.000 2.144 407 D HA -0.098 4.542 4.640 0.001 0.000 0.200 407 D C 1.497 177.808 176.300 0.018 0.000 0.978 407 D CA 1.355 55.368 54.000 0.021 0.000 0.833 407 D CB -0.144 40.670 40.800 0.023 0.000 0.961 407 D HN 0.243 nan 8.370 nan 0.000 0.470 408 A N -0.349 122.482 122.820 0.019 0.000 2.239 408 A HA 0.329 4.649 4.320 0.001 0.000 0.209 408 A C 1.830 179.422 177.584 0.013 0.000 1.171 408 A CA 1.361 53.407 52.037 0.016 0.000 0.768 408 A CB -0.376 18.634 19.000 0.017 0.000 0.790 408 A HN 0.296 nan 8.150 nan 0.000 0.478 409 G N -1.087 107.721 108.800 0.014 0.000 2.234 409 G HA2 -0.258 3.702 3.960 0.001 0.000 0.235 409 G HA3 -0.258 3.702 3.960 0.001 0.000 0.235 409 G C 0.493 175.400 174.900 0.012 0.000 0.997 409 G CA 0.206 45.314 45.100 0.012 0.000 0.623 409 G HN 0.656 nan 8.290 nan 0.000 0.514 410 R N 0.915 121.422 120.500 0.012 0.000 2.637 410 R HA 0.533 4.873 4.340 0.001 0.000 0.269 410 R C 0.697 177.004 176.300 0.011 0.000 1.089 410 R CA 0.439 56.544 56.100 0.009 0.000 1.177 410 R CB 0.573 30.878 30.300 0.008 0.000 1.091 410 R HN 0.499 nan 8.270 nan 0.000 0.540 411 S N 0.062 115.765 115.700 0.006 0.000 2.429 411 S HA 0.670 5.140 4.470 0.001 0.000 0.302 411 S C -0.491 174.112 174.600 0.006 0.000 1.115 411 S CA -0.890 57.317 58.200 0.011 0.000 1.095 411 S CB 1.803 65.007 63.200 0.006 0.000 0.987 411 S HN 0.675 nan 8.310 nan 0.000 0.474 412 A N 2.194 125.026 122.820 0.019 0.000 2.384 412 A HA 0.868 5.188 4.320 0.001 0.000 0.312 412 A C -0.685 176.916 177.584 0.028 0.000 1.113 412 A CA -0.612 51.432 52.037 0.013 0.000 0.779 412 A CB 1.604 20.611 19.000 0.011 0.000 1.307 412 A HN 0.800 nan 8.150 nan 0.000 0.436 413 D N -0.660 119.746 120.400 0.011 0.000 2.758 413 D HA 0.751 5.392 4.640 0.001 0.000 0.279 413 D C -1.243 175.009 176.300 -0.081 0.000 1.111 413 D CA -0.154 53.856 54.000 0.018 0.000 1.109 413 D CB 1.834 42.683 40.800 0.082 0.000 1.428 413 D HN 0.512 nan 8.370 nan 0.000 0.586 414 I N 0.066 120.493 120.570 -0.239 0.000 3.004 414 I HA 0.291 4.461 4.170 0.001 0.000 0.305 414 I C -1.106 174.670 176.117 -0.569 0.000 1.312 414 I CA -0.865 60.203 61.300 -0.386 0.000 0.992 414 I CB 2.098 39.820 38.000 -0.464 0.000 1.282 414 I HN 0.107 nan 8.210 nan 0.000 0.449 415 V N 6.208 125.897 119.914 -0.375 0.000 2.470 415 V HA 0.117 4.238 4.120 0.001 0.000 0.276 415 V C 0.315 176.179 176.094 -0.383 0.000 1.040 415 V CA 0.396 62.504 62.300 -0.321 0.000 1.008 415 V CB 0.647 32.353 31.823 -0.196 0.000 0.990 415 V HN 0.632 nan 8.190 nan 0.000 0.477 416 F N 0.744 120.627 119.950 -0.112 0.000 2.164 416 F HA 0.118 4.646 4.527 0.001 0.000 0.287 416 F C 1.511 177.259 175.800 -0.087 0.000 1.086 416 F CA 0.642 58.593 58.000 -0.083 0.000 1.249 416 F CB 0.004 38.956 39.000 -0.080 0.000 1.059 416 F HN 0.444 nan 8.300 nan 0.000 0.490 417 D N 0.463 120.912 120.400 0.081 0.000 2.433 417 D HA 0.258 4.898 4.640 0.001 0.000 0.255 417 D C 0.254 176.528 176.300 -0.044 0.000 1.226 417 D CA -0.059 53.943 54.000 0.004 0.000 1.015 417 D CB 0.397 41.186 40.800 -0.019 0.000 1.091 417 D HN -0.036 nan 8.370 nan 0.000 0.527 418 K N 1.104 121.475 120.400 -0.048 0.000 2.383 418 K HA 0.170 4.490 4.320 0.001 0.000 0.286 418 K C 0.158 176.711 176.600 -0.078 0.000 1.051 418 K CA -0.153 56.095 56.287 -0.065 0.000 0.974 418 K CB 0.187 32.655 32.500 -0.054 0.000 0.968 418 K HN 0.202 nan 8.250 nan 0.000 0.475 419 K N 0.975 121.316 120.400 -0.099 0.000 2.482 419 K HA 0.644 4.965 4.320 0.001 0.000 0.257 419 K C 0.032 176.563 176.600 -0.116 0.000 0.969 419 K CA -0.799 55.427 56.287 -0.101 0.000 0.842 419 K CB 1.638 34.069 32.500 -0.116 0.000 1.359 419 K HN 0.682 nan 8.250 nan 0.000 0.441 420 K N 0.393 120.737 120.400 -0.093 0.000 2.138 420 K HA 0.288 4.608 4.320 0.001 0.000 0.251 420 K C 1.341 177.884 176.600 -0.095 0.000 1.015 420 K CA 0.307 56.535 56.287 -0.098 0.000 0.917 420 K CB -0.242 32.225 32.500 -0.055 0.000 1.021 420 K HN 0.488 nan 8.250 nan 0.000 0.485 421 V N -0.665 119.198 119.914 -0.085 0.000 2.307 421 V HA -0.173 3.947 4.120 0.001 0.000 0.245 421 V C 2.322 178.488 176.094 0.120 0.000 1.045 421 V CA 2.201 64.471 62.300 -0.050 0.000 1.024 421 V CB -1.216 30.653 31.823 0.076 0.000 0.651 421 V HN 1.021 nan 8.190 nan 0.000 0.449 422 V N -0.849 119.179 119.914 0.189 0.000 2.759 422 V HA -0.213 3.908 4.120 0.001 0.000 0.256 422 V C 2.415 178.606 176.094 0.161 0.000 1.080 422 V CA 2.350 64.796 62.300 0.243 0.000 1.101 422 V CB -0.699 31.204 31.823 0.133 0.000 0.698 422 V HN 0.682 nan 8.190 nan 0.000 0.477 423 Q N 0.189 120.036 119.800 0.077 0.000 2.096 423 Q HA -0.007 4.333 4.340 0.001 0.000 0.197 423 Q C 2.297 178.328 176.000 0.052 0.000 0.964 423 Q CA 1.539 57.373 55.803 0.051 0.000 0.838 423 Q CB -0.272 28.468 28.738 0.003 0.000 0.906 423 Q HN 0.746 nan 8.270 nan 0.000 0.444 424 A N 0.164 122.969 122.820 -0.025 0.000 1.902 424 A HA -0.161 4.159 4.320 0.001 0.000 0.217 424 A C 1.690 179.240 177.584 -0.056 0.000 1.181 424 A CA 1.140 53.124 52.037 -0.089 0.000 0.623 424 A CB -0.844 17.994 19.000 -0.271 0.000 0.818 424 A HN 0.442 nan 8.150 nan 0.000 0.443 425 F N 0.531 120.517 119.950 0.059 0.000 2.171 425 F HA -0.147 4.381 4.527 0.001 0.000 0.300 425 F C 2.228 178.057 175.800 0.048 0.000 1.090 425 F CA 1.464 59.490 58.000 0.044 0.000 1.293 425 F CB -0.683 38.332 39.000 0.025 0.000 1.013 425 F HN 0.199 nan 8.300 nan 0.000 0.486 426 N N -0.697 118.140 118.700 0.228 0.000 2.069 426 N HA -0.255 4.486 4.740 0.001 0.000 0.191 426 N C 1.801 177.406 175.510 0.159 0.000 1.031 426 N CA 1.318 54.464 53.050 0.159 0.000 0.852 426 N CB -0.822 37.743 38.487 0.131 0.000 1.018 426 N HN 0.296 nan 8.380 nan 0.000 0.423 427 Y N 1.262 121.586 120.300 0.040 0.000 2.165 427 Y HA -0.129 4.421 4.550 0.001 0.000 0.286 427 Y C 2.140 178.061 175.900 0.036 0.000 1.155 427 Y CA 1.453 59.572 58.100 0.031 0.000 1.164 427 Y CB -0.733 37.733 38.460 0.009 0.000 0.978 427 Y HN 0.092 nan 8.280 nan 0.000 0.513 428 A N 0.118 122.922 122.820 -0.026 0.000 1.859 428 A HA -0.289 4.031 4.320 0.001 0.000 0.217 428 A C 2.256 179.785 177.584 -0.092 0.000 1.198 428 A CA 2.206 54.187 52.037 -0.094 0.000 0.629 428 A CB -1.274 17.755 19.000 0.048 0.000 0.830 428 A HN 0.631 nan 8.150 nan 0.000 0.446 429 D N -0.452 119.942 120.400 -0.009 0.000 2.117 429 D HA -0.150 4.490 4.640 0.001 0.000 0.198 429 D C 2.164 178.438 176.300 -0.043 0.000 0.982 429 D CA 1.701 55.690 54.000 -0.018 0.000 0.828 429 D CB -0.084 40.726 40.800 0.017 0.000 0.967 429 D HN 0.364 nan 8.370 nan 0.000 0.464 430 R N 0.422 120.905 120.500 -0.029 0.000 2.357 430 R HA -0.013 4.327 4.340 0.001 0.000 0.202 430 R C 2.029 178.302 176.300 -0.046 0.000 1.047 430 R CA 1.452 57.547 56.100 -0.009 0.000 1.034 430 R CB -1.211 29.124 30.300 0.059 0.000 0.875 430 R HN 0.607 nan 8.270 nan 0.000 0.473 431 I N -7.409 113.082 120.570 -0.131 0.000 4.557 431 I HA 0.625 4.795 4.170 0.001 0.000 0.333 431 I C 1.173 177.231 176.117 -0.098 0.000 1.332 431 I CA 0.595 61.836 61.300 -0.097 0.000 1.240 431 I CB 1.356 39.176 38.000 -0.299 0.000 1.312 431 I HN 0.143 nan 8.210 nan 0.000 0.457 432 G N 0.667 109.384 108.800 -0.138 0.000 3.505 432 G HA2 0.321 4.282 3.960 0.001 0.000 0.210 432 G HA3 0.321 4.282 3.960 0.001 0.000 0.210 432 G C 0.960 175.779 174.900 -0.135 0.000 1.047 432 G CA 0.553 45.552 45.100 -0.169 0.000 0.884 432 G HN 1.326 nan 8.290 nan 0.000 0.434 433 A N -0.934 121.811 122.820 -0.124 0.000 4.908 433 A HA -0.063 4.258 4.320 0.001 0.000 0.308 433 A C 1.856 179.407 177.584 -0.056 0.000 2.006 433 A CA 3.012 55.004 52.037 -0.074 0.000 0.714 433 A CB -1.649 17.321 19.000 -0.051 0.000 1.284 433 A HN 2.180 nan 8.150 nan 0.000 0.360 434 L N -2.424 118.770 121.223 -0.048 0.000 3.459 434 L HA -0.254 4.086 4.340 0.001 0.000 0.341 434 L C 0.904 177.770 176.870 -0.008 0.000 4.327 434 L CA 3.475 58.297 54.840 -0.031 0.000 0.827 434 L CB -0.633 41.403 42.059 -0.038 0.000 3.452 434 L HN 1.372 nan 8.230 nan 0.000 0.712 435 R N -1.164 119.337 120.500 0.002 0.000 2.535 435 R HA 0.666 5.007 4.340 0.001 0.000 0.274 435 R C -1.037 175.292 176.300 0.048 0.000 1.090 435 R CA 0.118 56.235 56.100 0.028 0.000 0.930 435 R CB 1.498 31.811 30.300 0.021 0.000 1.223 435 R HN 0.264 nan 8.270 nan 0.000 0.441 436 A N 2.766 125.646 122.820 0.101 0.000 2.295 436 A HA 0.652 4.973 4.320 0.001 0.000 0.318 436 A C -0.860 176.787 177.584 0.104 0.000 1.134 436 A CA -0.529 51.581 52.037 0.121 0.000 0.827 436 A CB 1.539 20.720 19.000 0.301 0.000 1.136 436 A HN 0.383 nan 8.150 nan 0.000 0.493 437 V N 3.287 123.237 119.914 0.060 0.000 2.385 437 V HA 0.240 4.360 4.120 0.001 0.000 0.277 437 V C -0.260 175.866 176.094 0.053 0.000 1.012 437 V CA -0.253 62.087 62.300 0.065 0.000 0.832 437 V CB 0.991 32.844 31.823 0.050 0.000 1.028 437 V HN 0.820 nan 8.190 nan 0.000 0.436 438 L N 5.168 126.448 121.223 0.096 0.000 2.367 438 L HA 0.466 4.806 4.340 0.001 0.000 0.275 438 L C -0.321 176.612 176.870 0.105 0.000 1.129 438 L CA -0.077 54.822 54.840 0.099 0.000 0.839 438 L CB 1.533 43.701 42.059 0.181 0.000 1.133 438 L HN 0.456 nan 8.230 nan 0.000 0.453 439 V N 5.714 125.682 119.914 0.089 0.000 2.225 439 V HA 0.391 4.511 4.120 0.001 0.000 0.264 439 V C 0.459 176.586 176.094 0.055 0.000 1.067 439 V CA -0.444 61.904 62.300 0.081 0.000 0.903 439 V CB 0.647 32.481 31.823 0.019 0.000 1.136 439 V HN 0.822 nan 8.190 nan 0.000 0.456 440 A N 5.173 128.021 122.820 0.045 0.000 2.282 440 A HA 0.856 5.176 4.320 0.001 0.000 0.319 440 A C -1.204 176.310 177.584 -0.116 0.000 1.121 440 A CA -1.622 50.349 52.037 -0.111 0.000 0.836 440 A CB 1.203 20.011 19.000 -0.320 0.000 1.146 440 A HN 0.435 nan 8.150 nan 0.000 0.494 441 P HA -0.124 nan 4.420 nan 0.000 0.216 441 P C 0.367 177.644 177.300 -0.040 0.000 1.153 441 P CA 1.256 64.294 63.100 -0.103 0.000 0.844 441 P CB 0.090 31.708 31.700 -0.136 0.000 0.787 442 D N 0.318 120.649 120.400 -0.116 0.000 2.126 442 D HA -0.197 4.443 4.640 0.001 0.000 0.190 442 D C 1.946 178.228 176.300 -0.029 0.000 1.001 442 D CA 1.484 55.439 54.000 -0.075 0.000 0.841 442 D CB -0.538 40.196 40.800 -0.110 0.000 0.949 442 D HN 0.238 nan 8.370 nan 0.000 0.446 443 E N -0.374 119.817 120.200 -0.015 0.000 2.107 443 E HA -0.088 4.263 4.350 0.001 0.000 0.191 443 E C 1.861 178.490 176.600 0.048 0.000 0.982 443 E CA 0.355 56.763 56.400 0.014 0.000 0.809 443 E CB -0.297 29.421 29.700 0.029 0.000 0.756 443 E HN 0.423 nan 8.360 nan 0.000 0.459 444 W N 1.415 122.652 121.300 -0.104 0.000 2.358 444 W HA -0.163 4.497 4.660 0.001 0.000 0.303 444 W C 2.014 178.470 176.519 -0.105 0.000 1.208 444 W CA 1.767 59.044 57.345 -0.113 0.000 1.274 444 W CB -0.257 29.093 29.460 -0.184 0.000 1.138 444 W HN 0.149 nan 8.180 nan 0.000 0.515 445 A N 1.300 124.152 122.820 0.054 0.000 1.892 445 A HA -0.235 4.085 4.320 0.001 0.000 0.218 445 A C 2.031 179.551 177.584 -0.106 0.000 1.188 445 A CA 3.112 55.133 52.037 -0.027 0.000 0.631 445 A CB -1.424 17.581 19.000 0.008 0.000 0.822 445 A HN 0.299 nan 8.150 nan 0.000 0.447 446 R N -0.347 120.098 120.500 -0.091 0.000 2.404 446 R HA 0.407 4.748 4.340 0.001 0.000 0.236 446 R C 1.473 177.687 176.300 -0.143 0.000 1.044 446 R CA 1.140 57.182 56.100 -0.097 0.000 1.133 446 R CB -1.912 28.351 30.300 -0.061 0.000 1.142 446 R HN 2.059 nan 8.270 nan 0.000 0.512 447 G N -1.903 106.750 108.800 -0.246 0.000 2.314 447 G HA2 0.154 4.114 3.960 0.001 0.000 0.292 447 G HA3 0.154 4.114 3.960 0.001 0.000 0.292 447 G C 0.069 174.832 174.900 -0.228 0.000 1.059 447 G CA 1.026 45.932 45.100 -0.324 0.000 0.982 447 G HN 1.520 nan 8.290 nan 0.000 0.505 448 E N -2.036 118.065 120.200 -0.165 0.000 2.429 448 E HA 1.012 5.363 4.350 0.001 0.000 0.276 448 E C 0.031 176.652 176.600 0.035 0.000 0.953 448 E CA -0.142 56.223 56.400 -0.057 0.000 0.787 448 E CB 2.339 32.017 29.700 -0.036 0.000 1.307 448 E HN 1.928 nan 8.360 nan 0.000 0.458 449 V N -2.530 117.417 119.914 0.055 0.000 3.160 449 V HA 0.869 4.990 4.120 0.001 0.000 0.310 449 V C -0.350 175.789 176.094 0.075 0.000 1.181 449 V CA -1.190 61.170 62.300 0.101 0.000 1.047 449 V CB 1.987 33.888 31.823 0.129 0.000 1.068 449 V HN 0.844 nan 8.190 nan 0.000 0.441 450 R N 0.649 121.203 120.500 0.091 0.000 2.265 450 R HA 0.781 5.121 4.340 0.001 0.000 0.328 450 R C -1.640 174.721 176.300 0.102 0.000 0.969 450 R CA -0.430 55.724 56.100 0.091 0.000 0.832 450 R CB 1.774 32.141 30.300 0.112 0.000 1.139 450 R HN 0.735 nan 8.270 nan 0.000 0.457 451 V N 5.333 125.296 119.914 0.081 0.000 2.350 451 V HA 0.315 4.435 4.120 0.001 0.000 0.285 451 V C -0.526 175.613 176.094 0.075 0.000 1.014 451 V CA -0.641 61.706 62.300 0.079 0.000 0.831 451 V CB 1.622 33.477 31.823 0.053 0.000 1.000 451 V HN 0.673 nan 8.190 nan 0.000 0.433 452 K N 5.834 126.298 120.400 0.105 0.000 2.394 452 K HA 0.580 4.900 4.320 0.001 0.000 0.260 452 K C -0.648 175.989 176.600 0.061 0.000 0.967 452 K CA -0.582 55.748 56.287 0.072 0.000 0.855 452 K CB 1.560 34.103 32.500 0.071 0.000 1.101 452 K HN 0.500 nan 8.250 nan 0.000 0.433 453 M N 3.989 123.604 119.600 0.025 0.000 2.162 453 M HA 0.147 4.628 4.480 0.001 0.000 0.356 453 M C -0.129 176.171 176.300 -0.000 0.000 1.303 453 M CA -0.703 54.606 55.300 0.014 0.000 1.116 453 M CB 0.537 33.139 32.600 0.004 0.000 1.632 453 M HN 0.333 nan 8.290 nan 0.000 0.469 454 L N 3.682 124.906 121.223 0.003 0.000 2.796 454 L HA 0.211 4.551 4.340 0.001 0.000 0.235 454 L C 1.286 178.144 176.870 -0.021 0.000 1.344 454 L CA 0.178 55.011 54.840 -0.011 0.000 1.245 454 L CB -1.460 40.599 42.059 0.000 0.000 1.556 454 L HN 0.798 nan 8.230 nan 0.000 0.423 469 I N -0.704 119.885 120.570 0.031 0.000 2.649 469 I HA 0.742 4.912 4.170 0.001 0.000 0.289 469 I C -0.332 175.802 176.117 0.027 0.000 1.222 469 I CA -1.106 60.208 61.300 0.022 0.000 1.046 469 I CB 1.307 39.317 38.000 0.017 0.000 1.272 469 I HN 0.796 nan 8.210 nan 0.000 0.425 470 V N 5.769 125.693 119.914 0.017 0.000 2.583 470 V HA 0.805 4.925 4.120 0.001 0.000 0.287 470 V C 0.210 176.309 176.094 0.008 0.000 1.051 470 V CA -0.293 62.015 62.300 0.014 0.000 1.010 470 V CB 0.947 32.772 31.823 0.003 0.000 0.988 470 V HN 0.748 nan 8.190 nan 0.000 0.478 471 L N 4.930 126.158 121.223 0.009 0.000 2.518 471 L HA 0.395 4.736 4.340 0.001 0.000 0.257 471 L C -2.064 174.800 176.870 -0.010 0.000 0.980 471 L CA -1.444 53.397 54.840 0.002 0.000 0.837 471 L CB 2.534 44.600 42.059 0.012 0.000 1.410 471 L HN 0.306 nan 8.230 nan 0.000 0.410 472 P HA -0.072 nan 4.420 nan 0.000 0.214 472 P C 1.032 178.311 177.300 -0.034 0.000 1.162 472 P CA 1.233 64.307 63.100 -0.044 0.000 0.879 472 P CB 0.450 32.124 31.700 -0.044 0.000 0.786 473 V N -3.166 116.743 119.914 -0.009 0.000 3.661 473 V HA 0.451 4.571 4.120 0.001 0.000 0.271 473 V C 0.753 176.843 176.094 -0.006 0.000 1.315 473 V CA 1.533 63.831 62.300 -0.003 0.000 1.072 473 V CB -0.421 31.409 31.823 0.011 0.000 0.830 473 V HN 0.245 nan 8.190 nan 0.000 0.443 474 D N 0.000 120.395 120.400 -0.009 0.000 6.856 474 D HA 0.000 4.640 4.640 0.001 0.000 0.175 474 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 474 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 474 D HN 0.000 nan 8.370 nan 0.000 0.683