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 1xom_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.702 174.700 0.003 0.000 1.109 86 T CA 0.000 62.101 62.100 0.002 0.000 1.349 86 T CB 0.000 68.868 68.868 0.001 0.000 0.612 87 E N 1.005 121.206 120.200 0.002 0.000 2.118 87 E HA -0.174 4.205 4.350 0.047 0.000 0.195 87 E C 1.852 178.454 176.600 0.004 0.000 0.992 87 E CA 1.704 58.106 56.400 0.003 0.000 0.804 87 E CB 0.008 29.709 29.700 0.002 0.000 0.741 87 E HN 0.693 nan 8.360 nan 0.000 0.458 88 Q N 0.092 119.894 119.800 0.002 0.000 2.124 88 Q HA -0.169 4.199 4.340 0.047 0.000 0.202 88 Q C 1.867 177.870 176.000 0.004 0.000 0.977 88 Q CA 1.669 57.474 55.803 0.003 0.000 0.850 88 Q CB 0.036 28.774 28.738 0.000 0.000 0.901 88 Q HN 0.363 nan 8.270 nan 0.000 0.429 89 E N 0.049 120.252 120.200 0.004 0.000 2.152 89 E HA -0.152 4.226 4.350 0.047 0.000 0.192 89 E C 1.550 178.155 176.600 0.008 0.000 0.983 89 E CA 0.976 57.380 56.400 0.006 0.000 0.818 89 E CB 0.121 29.824 29.700 0.006 0.000 0.758 89 E HN 0.386 nan 8.360 nan 0.000 0.467 90 D N 0.229 120.633 120.400 0.007 0.000 2.149 90 D HA -0.092 4.576 4.640 0.047 0.000 0.201 90 D C 2.027 178.332 176.300 0.008 0.000 0.972 90 D CA 0.665 54.669 54.000 0.008 0.000 0.835 90 D CB 0.009 40.813 40.800 0.007 0.000 0.966 90 D HN -0.001 nan 8.370 nan 0.000 0.476 91 V N 1.148 121.068 119.914 0.009 0.000 2.427 91 V HA -0.173 3.976 4.120 0.047 0.000 0.248 91 V C 2.397 178.499 176.094 0.014 0.000 1.051 91 V CA 0.825 63.132 62.300 0.013 0.000 1.048 91 V CB -0.325 31.506 31.823 0.014 0.000 0.666 91 V HN 0.136 nan 8.190 nan 0.000 0.456 92 L N 1.207 122.437 121.223 0.011 0.000 2.046 92 L HA -0.072 4.296 4.340 0.047 0.000 0.208 92 L C 2.451 179.325 176.870 0.007 0.000 1.077 92 L CA 2.414 57.259 54.840 0.009 0.000 0.747 92 L CB -0.980 41.084 42.059 0.008 0.000 0.896 92 L HN 0.208 nan 8.230 nan 0.000 0.432 93 A N -0.672 122.153 122.820 0.008 0.000 1.933 93 A HA -0.222 4.126 4.320 0.047 0.000 0.218 93 A C 2.338 179.922 177.584 0.001 0.000 1.175 93 A CA 1.914 53.955 52.037 0.006 0.000 0.628 93 A CB -0.512 18.493 19.000 0.009 0.000 0.814 93 A HN 0.527 nan 8.150 nan 0.000 0.444 94 K N -0.553 119.849 120.400 0.002 0.000 2.057 94 K HA -0.107 4.241 4.320 0.047 0.000 0.206 94 K C 1.881 178.473 176.600 -0.014 0.000 1.050 94 K CA 1.237 57.522 56.287 -0.002 0.000 0.935 94 K CB -0.115 32.388 32.500 0.004 0.000 0.715 94 K HN 0.412 nan 8.250 nan 0.000 0.439 95 E N 1.006 121.200 120.200 -0.010 0.000 2.106 95 E HA -0.131 4.247 4.350 0.047 0.000 0.192 95 E C 2.001 178.574 176.600 -0.045 0.000 0.984 95 E CA 0.876 57.259 56.400 -0.029 0.000 0.806 95 E CB -0.098 29.607 29.700 0.008 0.000 0.750 95 E HN 0.306 nan 8.360 nan 0.000 0.458 96 L N 0.797 122.006 121.223 -0.024 0.000 2.465 96 L HA -0.086 4.282 4.340 0.047 0.000 0.224 96 L C 2.037 178.895 176.870 -0.019 0.000 1.145 96 L CA 0.529 55.356 54.840 -0.022 0.000 0.834 96 L CB -0.179 41.872 42.059 -0.013 0.000 0.944 96 L HN 0.055 nan 8.230 nan 0.000 0.451 97 E N -0.017 120.171 120.200 -0.019 0.000 2.338 97 E HA -0.171 4.207 4.350 0.047 0.000 0.197 97 E C 0.502 177.096 176.600 -0.011 0.000 1.007 97 E CA 0.664 57.058 56.400 -0.011 0.000 0.849 97 E CB 0.116 29.810 29.700 -0.011 0.000 0.774 97 E HN 0.454 nan 8.360 nan 0.000 0.506 98 D N 0.145 120.525 120.400 -0.033 0.000 2.395 98 D HA -0.025 4.643 4.640 0.047 0.000 0.226 98 D C 1.339 177.638 176.300 -0.001 0.000 1.146 98 D CA 0.047 54.026 54.000 -0.036 0.000 0.830 98 D CB 0.675 41.409 40.800 -0.110 0.000 0.958 98 D HN -0.008 nan 8.370 nan 0.000 0.501 99 V N 1.163 121.092 119.914 0.024 0.000 2.720 99 V HA -0.196 3.952 4.120 0.047 0.000 0.256 99 V C 1.123 177.328 176.094 0.186 0.000 1.082 99 V CA 1.464 63.804 62.300 0.067 0.000 1.101 99 V CB -0.177 31.662 31.823 0.026 0.000 0.693 99 V HN 0.176 nan 8.190 nan 0.000 0.479 100 N N 0.302 119.101 118.700 0.164 0.000 2.383 100 N HA 0.096 4.864 4.740 0.047 0.000 0.192 100 N C 0.139 175.713 175.510 0.106 0.000 1.141 100 N CA 0.295 53.436 53.050 0.151 0.000 0.851 100 N CB 0.172 38.725 38.487 0.112 0.000 0.976 100 N HN 0.567 nan 8.380 nan 0.000 0.465 101 K N -0.216 120.247 120.400 0.106 0.000 2.207 101 K HA 0.194 4.542 4.320 0.047 0.000 0.255 101 K C -0.566 176.140 176.600 0.177 0.000 0.941 101 K CA -0.696 55.664 56.287 0.121 0.000 0.825 101 K CB 1.956 34.493 32.500 0.062 0.000 1.119 101 K HN 0.064 nan 8.250 nan 0.000 0.430 102 W N 1.905 123.198 121.300 -0.012 0.000 2.303 102 W HA 0.112 4.802 4.660 0.051 0.000 0.318 102 W C 0.460 176.977 176.519 -0.003 0.000 1.362 102 W CA 1.213 58.548 57.345 -0.016 0.000 1.234 102 W CB 0.765 30.201 29.460 -0.040 0.000 1.248 102 W HN 0.992 nan 8.180 nan 0.000 0.546 103 G N 4.256 112.971 108.800 -0.143 0.000 2.143 103 G HA2 -0.282 3.706 3.960 0.047 0.000 0.175 103 G HA3 -0.282 3.706 3.960 0.047 0.000 0.175 103 G C -0.469 174.434 174.900 0.005 0.000 1.004 103 G CA -0.293 44.783 45.100 -0.040 0.000 0.671 103 G HN 0.575 nan 8.290 nan 0.000 0.512 104 L N 1.561 122.748 121.223 -0.061 0.000 2.573 104 L HA 0.280 4.648 4.340 0.047 0.000 0.290 104 L C 0.988 177.881 176.870 0.039 0.000 1.247 104 L CA 0.377 55.174 54.840 -0.073 0.000 0.876 104 L CB -0.038 41.977 42.059 -0.074 0.000 1.123 104 L HN 0.369 nan 8.230 nan 0.000 0.505 105 H N 4.558 123.611 119.070 -0.029 0.000 3.195 105 H HA 0.039 4.602 4.556 0.011 0.000 0.241 105 H C 1.146 176.441 175.328 -0.055 0.000 1.823 105 H CA -0.207 55.831 56.048 -0.016 0.000 1.466 105 H CB 0.453 30.215 29.762 -0.000 0.000 1.819 105 H HN 0.651 nan 8.280 nan 0.000 0.575 106 V N 2.111 122.008 119.914 -0.029 0.000 2.515 106 V HA -0.256 3.892 4.120 0.047 0.000 0.250 106 V C 1.399 177.334 176.094 -0.266 0.000 1.058 106 V CA 1.683 63.867 62.300 -0.192 0.000 1.064 106 V CB -0.448 31.206 31.823 -0.281 0.000 0.675 106 V HN 0.532 nan 8.190 nan 0.000 0.461 107 F N 0.299 120.198 119.950 -0.085 0.000 2.206 107 F HA 0.004 4.553 4.527 0.037 0.000 0.298 107 F C 2.523 178.270 175.800 -0.088 0.000 1.090 107 F CA 1.674 59.590 58.000 -0.140 0.000 1.323 107 F CB -0.696 38.166 39.000 -0.231 0.000 1.028 107 F HN 0.112 nan 8.300 nan 0.000 0.492 108 R N 1.091 121.660 120.500 0.114 0.000 2.096 108 R HA -0.082 4.286 4.340 0.047 0.000 0.235 108 R C 1.960 178.284 176.300 0.039 0.000 1.127 108 R CA 1.454 57.592 56.100 0.064 0.000 0.968 108 R CB -1.026 29.320 30.300 0.076 0.000 0.861 108 R HN 0.329 nan 8.270 nan 0.000 0.440 109 I N 0.190 120.775 120.570 0.025 0.000 2.315 109 I HA -0.213 3.985 4.170 0.047 0.000 0.248 109 I C 2.217 178.325 176.117 -0.016 0.000 1.117 109 I CA 1.278 62.577 61.300 -0.002 0.000 1.404 109 I CB -0.355 37.632 38.000 -0.022 0.000 1.071 109 I HN 0.261 nan 8.210 nan 0.000 0.419 110 A N 0.376 123.180 122.820 -0.027 0.000 1.902 110 A HA -0.230 4.118 4.320 0.047 0.000 0.217 110 A C 2.208 179.789 177.584 -0.006 0.000 1.181 110 A CA 1.724 53.746 52.037 -0.026 0.000 0.623 110 A CB -0.523 18.461 19.000 -0.028 0.000 0.818 110 A HN 0.443 nan 8.150 nan 0.000 0.443 111 E N -0.259 119.945 120.200 0.008 0.000 2.047 111 E HA -0.107 4.271 4.350 0.047 0.000 0.191 111 E C 1.898 178.498 176.600 -0.001 0.000 0.987 111 E CA 1.151 57.553 56.400 0.004 0.000 0.799 111 E CB -0.278 29.425 29.700 0.005 0.000 0.752 111 E HN 0.611 nan 8.360 nan 0.000 0.449 112 L N 0.986 122.210 121.223 0.002 0.000 2.275 112 L HA -0.106 4.262 4.340 0.047 0.000 0.215 112 L C 2.298 179.166 176.870 -0.003 0.000 1.119 112 L CA 1.000 55.841 54.840 0.001 0.000 0.790 112 L CB -0.223 41.840 42.059 0.007 0.000 0.919 112 L HN 0.142 nan 8.230 nan 0.000 0.443 113 S N -0.961 114.735 115.700 -0.007 0.000 2.605 113 S HA 0.230 4.728 4.470 0.047 0.000 0.217 113 S C 1.321 175.913 174.600 -0.014 0.000 0.958 113 S CA 0.181 58.374 58.200 -0.011 0.000 0.919 113 S CB 0.356 63.546 63.200 -0.017 0.000 0.780 113 S HN 0.457 nan 8.310 nan 0.000 0.507 114 G N 2.145 110.938 108.800 -0.011 0.000 2.272 114 G HA2 -0.315 3.673 3.960 0.047 0.000 0.280 114 G HA3 -0.315 3.673 3.960 0.047 0.000 0.280 114 G C 0.183 175.075 174.900 -0.013 0.000 1.067 114 G CA 0.006 45.099 45.100 -0.012 0.000 0.902 114 G HN 0.906 nan 8.290 nan 0.000 0.500 115 N N -1.496 117.196 118.700 -0.014 0.000 2.758 115 N HA -0.183 4.586 4.740 0.047 0.000 0.248 115 N C 0.808 176.303 175.510 -0.026 0.000 1.076 115 N CA 1.460 54.501 53.050 -0.016 0.000 0.696 115 N CB -0.315 38.168 38.487 -0.007 0.000 0.979 115 N HN 0.657 nan 8.380 nan 0.000 0.550 116 R N -0.400 120.081 120.500 -0.032 0.000 2.816 116 R HA 0.269 4.638 4.340 0.047 0.000 0.382 116 R C -1.671 174.597 176.300 -0.053 0.000 1.140 116 R CA -1.087 54.988 56.100 -0.041 0.000 1.050 116 R CB 0.545 30.823 30.300 -0.036 0.000 1.396 116 R HN 0.351 nan 8.270 nan 0.000 0.583 117 P HA -0.156 nan 4.420 nan 0.000 0.217 117 P C 1.414 178.658 177.300 -0.092 0.000 1.150 117 P CA 0.587 63.639 63.100 -0.080 0.000 0.832 117 P CB 0.411 32.049 31.700 -0.104 0.000 0.787 118 L N 0.019 121.171 121.223 -0.118 0.000 2.017 118 L HA -0.092 4.276 4.340 0.047 0.000 0.208 118 L C 2.293 179.112 176.870 -0.085 0.000 1.073 118 L CA 2.271 57.034 54.840 -0.127 0.000 0.745 118 L CB -1.728 40.224 42.059 -0.178 0.000 0.894 118 L HN -0.075 nan 8.230 nan 0.000 0.432 119 T N -0.760 113.749 114.554 -0.074 0.000 2.708 119 T HA -0.161 4.217 4.350 0.047 0.000 0.266 119 T C 1.927 176.613 174.700 -0.024 0.000 1.037 119 T CA 2.023 64.085 62.100 -0.063 0.000 1.146 119 T CB -0.528 68.298 68.868 -0.069 0.000 0.865 119 T HN 0.403 nan 8.240 nan 0.000 0.435 120 V N -0.051 119.855 119.914 -0.015 0.000 2.453 120 V HA 0.004 4.152 4.120 0.047 0.000 0.247 120 V C 2.215 178.324 176.094 0.026 0.000 1.048 120 V CA 1.285 63.601 62.300 0.027 0.000 1.049 120 V CB -0.955 30.874 31.823 0.011 0.000 0.672 120 V HN 0.458 nan 8.190 nan 0.000 0.457 121 I N -0.649 119.912 120.570 -0.015 0.000 2.286 121 I HA -0.124 4.074 4.170 0.047 0.000 0.245 121 I C 2.853 178.963 176.117 -0.012 0.000 1.104 121 I CA 1.587 62.870 61.300 -0.029 0.000 1.397 121 I CB -0.271 37.695 38.000 -0.056 0.000 1.072 121 I HN 0.239 nan 8.210 nan 0.000 0.417 122 M N -0.260 119.338 119.600 -0.004 0.000 2.086 122 M HA -0.246 4.262 4.480 0.047 0.000 0.261 122 M C 2.495 178.824 176.300 0.049 0.000 1.067 122 M CA 1.873 57.185 55.300 0.020 0.000 1.116 122 M CB -1.386 31.170 32.600 -0.074 0.000 1.348 122 M HN 0.286 nan 8.290 nan 0.000 0.407 123 H N 0.398 119.419 119.070 -0.082 0.000 2.319 123 H HA -0.093 4.492 4.556 0.047 0.000 0.299 123 H C 1.771 177.123 175.328 0.040 0.000 1.092 123 H CA 2.454 58.475 56.048 -0.044 0.000 1.302 123 H CB -0.284 29.448 29.762 -0.049 0.000 1.373 123 H HN 0.261 nan 8.280 nan 0.000 0.497 124 T N 0.485 115.001 114.554 -0.063 0.000 2.708 124 T HA -0.111 4.268 4.350 0.047 0.000 0.266 124 T C 2.291 176.932 174.700 -0.098 0.000 1.037 124 T CA 1.621 63.648 62.100 -0.121 0.000 1.146 124 T CB -0.285 68.544 68.868 -0.064 0.000 0.865 124 T HN 0.280 nan 8.240 nan 0.000 0.435 125 I N -0.041 120.486 120.570 -0.071 0.000 2.315 125 I HA -0.105 4.093 4.170 0.047 0.000 0.248 125 I C 1.957 178.095 176.117 0.034 0.000 1.117 125 I CA 1.154 62.359 61.300 -0.158 0.000 1.404 125 I CB -0.289 37.572 38.000 -0.231 0.000 1.071 125 I HN 0.134 nan 8.210 nan 0.000 0.419 126 F N 0.609 120.514 119.950 -0.075 0.000 2.171 126 F HA -0.217 4.336 4.527 0.043 0.000 0.300 126 F C 2.672 178.454 175.800 -0.030 0.000 1.090 126 F CA 1.411 59.410 58.000 -0.002 0.000 1.293 126 F CB -0.589 38.444 39.000 0.055 0.000 1.013 126 F HN 0.113 nan 8.300 nan 0.000 0.486 127 Q N 0.157 119.986 119.800 0.048 0.000 2.083 127 Q HA -0.217 4.151 4.340 0.047 0.000 0.198 127 Q C 2.124 178.117 176.000 -0.012 0.000 0.969 127 Q CA 1.518 57.301 55.803 -0.032 0.000 0.838 127 Q CB -0.087 28.549 28.738 -0.170 0.000 0.900 127 Q HN 0.378 nan 8.270 nan 0.000 0.436 128 E N 0.491 120.681 120.200 -0.017 0.000 2.110 128 E HA -0.134 4.244 4.350 0.047 0.000 0.193 128 E C 1.336 177.962 176.600 0.043 0.000 0.988 128 E CA 1.194 57.603 56.400 0.014 0.000 0.804 128 E CB 0.111 29.822 29.700 0.018 0.000 0.745 128 E HN 0.174 nan 8.360 nan 0.000 0.458 129 R N -0.020 120.499 120.500 0.033 0.000 2.359 129 R HA 0.062 4.430 4.340 0.047 0.000 0.231 129 R C -0.057 176.250 176.300 0.011 0.000 0.913 129 R CA 0.585 56.706 56.100 0.036 0.000 1.075 129 R CB 0.206 30.521 30.300 0.026 0.000 1.087 129 R HN 0.092 nan 8.270 nan 0.000 0.515 130 D N 0.393 120.801 120.400 0.014 0.000 2.751 130 D HA -0.185 4.483 4.640 0.047 0.000 0.233 130 D C 0.461 176.773 176.300 0.020 0.000 1.149 130 D CA 0.454 54.464 54.000 0.016 0.000 0.682 130 D CB -0.963 39.838 40.800 0.003 0.000 1.068 130 D HN 0.267 nan 8.370 nan 0.000 0.429 131 L N -0.738 120.499 121.223 0.024 0.000 2.217 131 L HA -0.076 4.292 4.340 0.047 0.000 0.211 131 L C 2.412 179.412 176.870 0.215 0.000 1.107 131 L CA 0.538 55.423 54.840 0.075 0.000 0.783 131 L CB -0.209 41.701 42.059 -0.248 0.000 0.919 131 L HN 0.207 nan 8.230 nan 0.000 0.442 132 L N -0.363 120.991 121.223 0.219 0.000 2.046 132 L HA -0.199 4.169 4.340 0.047 0.000 0.208 132 L C 2.539 179.495 176.870 0.143 0.000 1.077 132 L CA 1.616 56.593 54.840 0.229 0.000 0.747 132 L CB -0.502 41.682 42.059 0.209 0.000 0.896 132 L HN 0.117 nan 8.230 nan 0.000 0.432 133 K N -1.006 119.442 120.400 0.081 0.000 2.062 133 K HA -0.058 4.290 4.320 0.047 0.000 0.205 133 K C 2.133 178.717 176.600 -0.026 0.000 1.051 133 K CA 1.574 57.879 56.287 0.030 0.000 0.941 133 K CB -0.354 32.153 32.500 0.010 0.000 0.719 133 K HN 0.221 nan 8.250 nan 0.000 0.440 134 T N 0.760 115.259 114.554 -0.092 0.000 2.720 134 T HA -0.106 4.273 4.350 0.047 0.000 0.268 134 T C 1.008 175.424 174.700 -0.474 0.000 1.037 134 T CA 1.326 63.230 62.100 -0.325 0.000 1.144 134 T CB -0.121 68.463 68.868 -0.474 0.000 0.864 134 T HN 0.084 nan 8.240 nan 0.000 0.444 135 F N 0.791 120.768 119.950 0.045 0.000 2.639 135 F HA 0.404 4.959 4.527 0.046 0.000 0.302 135 F C 0.686 176.525 175.800 0.065 0.000 1.097 135 F CA -0.743 57.294 58.000 0.063 0.000 1.294 135 F CB -0.193 38.863 39.000 0.093 0.000 1.027 135 F HN -0.115 nan 8.300 nan 0.000 0.550 136 K N 1.436 121.928 120.400 0.152 0.000 3.278 136 K HA -0.210 4.138 4.320 0.047 0.000 0.270 136 K C -0.456 176.221 176.600 0.127 0.000 0.955 136 K CA 0.384 56.739 56.287 0.113 0.000 0.723 136 K CB -1.789 30.760 32.500 0.081 0.000 1.382 136 K HN 0.365 nan 8.250 nan 0.000 0.461 137 I N 1.479 122.141 120.570 0.153 0.000 2.312 137 I HA 0.165 4.363 4.170 0.047 0.000 0.291 137 I C -1.883 174.289 176.117 0.091 0.000 1.031 137 I CA -2.472 58.900 61.300 0.120 0.000 1.293 137 I CB 0.640 38.739 38.000 0.167 0.000 1.403 137 I HN -0.095 nan 8.210 nan 0.000 0.484 138 P HA -0.026 nan 4.420 nan 0.000 0.267 138 P C 0.891 178.216 177.300 0.041 0.000 1.205 138 P CA 0.001 63.128 63.100 0.044 0.000 0.765 138 P CB 1.113 32.829 31.700 0.026 0.000 0.828 139 V N 3.779 123.723 119.914 0.051 0.000 2.332 139 V HA -0.263 3.885 4.120 0.047 0.000 0.248 139 V C 1.733 177.817 176.094 -0.018 0.000 1.055 139 V CA 2.604 64.930 62.300 0.044 0.000 1.038 139 V CB -0.903 30.963 31.823 0.070 0.000 0.651 139 V HN 0.682 nan 8.190 nan 0.000 0.450 140 D N -1.784 118.607 120.400 -0.014 0.000 2.144 140 D HA -0.201 4.468 4.640 0.047 0.000 0.199 140 D C 1.914 178.200 176.300 -0.024 0.000 0.984 140 D CA 1.839 55.822 54.000 -0.028 0.000 0.834 140 D CB -0.603 40.189 40.800 -0.014 0.000 0.955 140 D HN 0.486 nan 8.370 nan 0.000 0.465 141 T N 1.221 115.768 114.554 -0.013 0.000 2.777 141 T HA -0.105 4.273 4.350 0.047 0.000 0.266 141 T C 1.952 176.641 174.700 -0.018 0.000 1.040 141 T CA 0.689 62.782 62.100 -0.012 0.000 1.141 141 T CB -0.305 68.551 68.868 -0.020 0.000 0.868 141 T HN 0.052 nan 8.240 nan 0.000 0.444 142 L N 1.212 122.412 121.223 -0.039 0.000 2.017 142 L HA -0.031 4.338 4.340 0.047 0.000 0.208 142 L C 2.037 178.866 176.870 -0.067 0.000 1.073 142 L CA 1.598 56.395 54.840 -0.072 0.000 0.745 142 L CB -0.672 41.336 42.059 -0.086 0.000 0.894 142 L HN 0.134 nan 8.230 nan 0.000 0.432 143 I N -0.608 119.901 120.570 -0.102 0.000 2.226 143 I HA -0.234 3.964 4.170 0.047 0.000 0.245 143 I C 2.382 178.457 176.117 -0.070 0.000 1.100 143 I CA 1.563 62.786 61.300 -0.128 0.000 1.374 143 I CB -1.935 35.960 38.000 -0.176 0.000 1.057 143 I HN 0.297 nan 8.210 nan 0.000 0.413 144 T N 0.383 114.917 114.554 -0.033 0.000 2.708 144 T HA -0.244 4.134 4.350 0.047 0.000 0.266 144 T C 1.896 176.600 174.700 0.006 0.000 1.037 144 T CA 1.606 63.700 62.100 -0.010 0.000 1.146 144 T CB -0.579 68.295 68.868 0.009 0.000 0.865 144 T HN 0.314 nan 8.240 nan 0.000 0.435 145 Y N 1.716 121.976 120.300 -0.066 0.000 2.145 145 Y HA -0.067 4.511 4.550 0.046 0.000 0.286 145 Y C 2.025 177.898 175.900 -0.046 0.000 1.145 145 Y CA 1.090 59.156 58.100 -0.056 0.000 1.148 145 Y CB -0.546 37.863 38.460 -0.085 0.000 0.981 145 Y HN 0.117 nan 8.280 nan 0.000 0.507 146 L N -0.738 120.424 121.223 -0.101 0.000 2.046 146 L HA -0.279 4.089 4.340 0.047 0.000 0.208 146 L C 2.477 179.243 176.870 -0.174 0.000 1.077 146 L CA 1.261 56.002 54.840 -0.164 0.000 0.747 146 L CB -0.517 41.484 42.059 -0.097 0.000 0.896 146 L HN 0.316 nan 8.230 nan 0.000 0.432 147 M N -1.036 118.490 119.600 -0.124 0.000 2.175 147 M HA -0.130 4.379 4.480 0.047 0.000 0.264 147 M C 2.318 178.575 176.300 -0.071 0.000 1.063 147 M CA 1.646 56.897 55.300 -0.082 0.000 1.119 147 M CB -1.213 31.350 32.600 -0.060 0.000 1.377 147 M HN 0.242 nan 8.290 nan 0.000 0.415 148 T N 1.564 116.052 114.554 -0.110 0.000 2.737 148 T HA -0.118 4.260 4.350 0.047 0.000 0.265 148 T C 1.856 176.537 174.700 -0.032 0.000 1.038 148 T CA 1.111 63.179 62.100 -0.053 0.000 1.144 148 T CB -0.376 68.434 68.868 -0.097 0.000 0.866 148 T HN 0.235 nan 8.240 nan 0.000 0.434 149 L N 1.429 122.467 121.223 -0.307 0.000 2.017 149 L HA -0.039 4.330 4.340 0.047 0.000 0.208 149 L C 2.445 179.352 176.870 0.061 0.000 1.073 149 L CA 2.000 56.687 54.840 -0.255 0.000 0.745 149 L CB -0.646 41.121 42.059 -0.486 0.000 0.894 149 L HN 0.258 nan 8.230 nan 0.000 0.432 150 E N -0.805 119.419 120.200 0.039 0.000 2.118 150 E HA -0.259 4.120 4.350 0.047 0.000 0.195 150 E C 1.657 178.351 176.600 0.157 0.000 0.992 150 E CA 1.479 57.951 56.400 0.121 0.000 0.804 150 E CB -0.072 29.627 29.700 -0.002 0.000 0.741 150 E HN 0.546 nan 8.360 nan 0.000 0.458 151 D N -0.586 119.869 120.400 0.092 0.000 2.263 151 D HA -0.129 4.540 4.640 0.047 0.000 0.208 151 D C 1.053 177.339 176.300 -0.024 0.000 0.971 151 D CA 0.989 55.004 54.000 0.024 0.000 0.867 151 D CB -0.155 40.625 40.800 -0.034 0.000 0.929 151 D HN 0.395 nan 8.370 nan 0.000 0.492 152 H N -1.770 117.325 119.070 0.041 0.000 2.539 152 H HA 0.126 4.709 4.556 0.046 0.000 0.267 152 H C -0.270 175.082 175.328 0.040 0.000 0.982 152 H CA 0.008 56.070 56.048 0.023 0.000 1.146 152 H CB -0.065 29.661 29.762 -0.059 0.000 1.382 152 H HN 0.117 nan 8.280 nan 0.000 0.577 153 Y N 0.770 121.170 120.300 0.167 0.000 2.304 153 Y HA 0.121 4.703 4.550 0.053 0.000 0.328 153 Y C 0.582 176.629 175.900 0.246 0.000 1.123 153 Y CA -0.397 57.799 58.100 0.160 0.000 1.218 153 Y CB 0.517 39.013 38.460 0.060 0.000 1.207 153 Y HN 0.245 nan 8.280 nan 0.000 0.495 154 H N 1.988 121.175 119.070 0.194 0.000 2.690 154 H HA 0.228 4.813 4.556 0.047 0.000 0.314 154 H C 0.384 175.781 175.328 0.115 0.000 1.069 154 H CA -0.091 56.031 56.048 0.125 0.000 1.436 154 H CB 1.369 31.204 29.762 0.122 0.000 1.462 154 H HN 0.950 nan 8.280 nan 0.000 0.511 155 A N 3.089 126.012 122.820 0.173 0.000 2.119 155 A HA -0.150 4.198 4.320 0.047 0.000 0.217 155 A C 1.439 179.084 177.584 0.101 0.000 1.153 155 A CA 1.174 53.276 52.037 0.109 0.000 0.692 155 A CB -0.091 18.942 19.000 0.056 0.000 0.799 155 A HN 0.806 nan 8.150 nan 0.000 0.458 156 D N -0.215 120.258 120.400 0.120 0.000 2.368 156 D HA 0.107 4.775 4.640 0.047 0.000 0.218 156 D C 0.286 176.662 176.300 0.127 0.000 1.112 156 D CA 0.311 54.372 54.000 0.101 0.000 0.834 156 D CB -0.660 40.185 40.800 0.074 0.000 0.953 156 D HN 0.295 nan 8.370 nan 0.000 0.505 157 V N -2.473 117.538 119.914 0.162 0.000 2.394 157 V HA 0.764 4.912 4.120 0.047 0.000 0.282 157 V C 1.353 177.519 176.094 0.119 0.000 1.031 157 V CA -0.490 61.900 62.300 0.150 0.000 0.881 157 V CB 1.065 32.992 31.823 0.174 0.000 0.982 157 V HN 0.004 nan 8.190 nan 0.000 0.451 158 A N 3.251 126.132 122.820 0.101 0.000 1.930 158 A HA -0.014 4.335 4.320 0.047 0.000 0.217 158 A C 1.721 179.378 177.584 0.122 0.000 1.175 158 A CA 1.997 54.087 52.037 0.089 0.000 0.627 158 A CB -0.509 18.530 19.000 0.066 0.000 0.815 158 A HN 1.197 nan 8.150 nan 0.000 0.443 159 Y N -1.241 119.034 120.300 -0.042 0.000 2.569 159 Y HA 0.221 4.799 4.550 0.047 0.000 0.278 159 Y C 0.857 176.631 175.900 -0.209 0.000 1.130 159 Y CA 0.399 58.426 58.100 -0.123 0.000 1.280 159 Y CB 0.270 38.517 38.460 -0.355 0.000 1.379 159 Y HN 0.351 nan 8.280 nan 0.000 0.508 160 H N 2.141 121.230 119.070 0.032 0.000 2.970 160 H HA 0.170 4.755 4.556 0.049 0.000 0.226 160 H C -0.765 174.595 175.328 0.053 0.000 1.909 160 H CA -0.213 55.765 56.048 -0.117 0.000 1.388 160 H CB -0.839 28.593 29.762 -0.549 0.000 1.773 160 H HN 0.407 nan 8.280 nan 0.000 0.559 161 N N -0.811 117.977 118.700 0.147 0.000 3.091 161 N HA 0.023 4.791 4.740 0.047 0.000 0.329 161 N C 0.999 176.434 175.510 -0.125 0.000 1.430 161 N CA -0.969 52.182 53.050 0.168 0.000 0.755 161 N CB 0.290 38.846 38.487 0.116 0.000 1.626 161 N HN 0.116 nan 8.380 nan 0.000 0.614 162 N N 0.188 118.756 118.700 -0.222 0.000 2.289 162 N HA -0.139 4.629 4.740 0.047 0.000 0.184 162 N C 1.190 176.505 175.510 -0.325 0.000 1.016 162 N CA 1.264 54.019 53.050 -0.493 0.000 0.872 162 N CB -0.526 37.823 38.487 -0.230 0.000 0.973 162 N HN 0.682 nan 8.380 nan 0.000 0.433 163 I N 0.368 120.850 120.570 -0.147 0.000 2.252 163 I HA -0.220 3.979 4.170 0.047 0.000 0.245 163 I C 2.634 178.733 176.117 -0.030 0.000 1.102 163 I CA 1.406 62.652 61.300 -0.090 0.000 1.385 163 I CB -0.584 37.384 38.000 -0.053 0.000 1.064 163 I HN 0.175 nan 8.210 nan 0.000 0.414 164 H N 1.642 120.629 119.070 -0.137 0.000 2.353 164 H HA -0.110 4.473 4.556 0.045 0.000 0.300 164 H C 2.169 177.332 175.328 -0.275 0.000 1.090 164 H CA 1.743 57.577 56.048 -0.357 0.000 1.327 164 H CB -0.055 29.394 29.762 -0.522 0.000 1.383 164 H HN 0.265 nan 8.280 nan 0.000 0.508 165 A N 1.001 123.556 122.820 -0.441 0.000 1.883 165 A HA -0.096 4.253 4.320 0.047 0.000 0.217 165 A C 2.662 180.050 177.584 -0.327 0.000 1.186 165 A CA 1.963 53.737 52.037 -0.439 0.000 0.624 165 A CB -1.453 17.095 19.000 -0.753 0.000 0.822 165 A HN 0.646 nan 8.150 nan 0.000 0.444 166 A N -0.145 122.495 122.820 -0.300 0.000 1.902 166 A HA -0.199 4.150 4.320 0.047 0.000 0.217 166 A C 1.851 179.315 177.584 -0.200 0.000 1.181 166 A CA 2.220 54.132 52.037 -0.208 0.000 0.623 166 A CB -0.694 18.198 19.000 -0.180 0.000 0.818 166 A HN 0.564 nan 8.150 nan 0.000 0.443 167 D N -0.484 119.770 120.400 -0.244 0.000 2.117 167 D HA -0.118 4.550 4.640 0.047 0.000 0.197 167 D C 1.772 177.886 176.300 -0.309 0.000 0.987 167 D CA 1.607 55.450 54.000 -0.263 0.000 0.829 167 D CB -0.117 40.512 40.800 -0.285 0.000 0.961 167 D HN 0.146 nan 8.370 nan 0.000 0.460 168 V N -0.171 119.512 119.914 -0.385 0.000 2.427 168 V HA -0.178 3.971 4.120 0.047 0.000 0.248 168 V C 2.647 178.623 176.094 -0.197 0.000 1.051 168 V CA 1.122 63.219 62.300 -0.339 0.000 1.048 168 V CB -0.316 31.226 31.823 -0.468 0.000 0.666 168 V HN 0.145 nan 8.190 nan 0.000 0.456 169 V N -0.148 119.677 119.914 -0.148 0.000 2.287 169 V HA -0.310 3.838 4.120 0.047 0.000 0.248 169 V C 2.542 178.637 176.094 0.001 0.000 1.053 169 V CA 2.386 64.656 62.300 -0.051 0.000 1.027 169 V CB -0.611 31.192 31.823 -0.034 0.000 0.646 169 V HN 0.567 nan 8.190 nan 0.000 0.447 170 Q N -0.337 119.441 119.800 -0.036 0.000 2.119 170 Q HA -0.152 4.216 4.340 0.047 0.000 0.201 170 Q C 2.378 178.414 176.000 0.060 0.000 0.972 170 Q CA 1.966 57.787 55.803 0.029 0.000 0.847 170 Q CB -0.078 28.637 28.738 -0.037 0.000 0.903 170 Q HN 0.664 nan 8.270 nan 0.000 0.433 171 S N 0.003 115.666 115.700 -0.061 0.000 2.368 171 S HA -0.094 4.404 4.470 0.047 0.000 0.224 171 S C 1.970 176.675 174.600 0.176 0.000 1.029 171 S CA 1.589 59.776 58.200 -0.022 0.000 0.988 171 S CB -0.362 62.710 63.200 -0.213 0.000 0.838 171 S HN 0.446 nan 8.310 nan 0.000 0.462 172 T N 0.782 115.378 114.554 0.070 0.000 2.746 172 T HA -0.158 4.220 4.350 0.047 0.000 0.267 172 T C 1.729 176.502 174.700 0.122 0.000 1.039 172 T CA 1.798 63.933 62.100 0.059 0.000 1.142 172 T CB -0.453 68.415 68.868 -0.000 0.000 0.866 172 T HN 0.612 nan 8.240 nan 0.000 0.444 173 H N 0.908 120.015 119.070 0.062 0.000 2.352 173 H HA -0.028 4.551 4.556 0.037 0.000 0.299 173 H C 1.960 177.358 175.328 0.116 0.000 1.097 173 H CA 1.511 57.605 56.048 0.077 0.000 1.311 173 H CB -0.573 29.228 29.762 0.064 0.000 1.377 173 H HN 0.152 nan 8.280 nan 0.000 0.504 174 V N 0.628 120.550 119.914 0.013 0.000 2.358 174 V HA -0.202 3.946 4.120 0.047 0.000 0.246 174 V C 2.704 178.846 176.094 0.080 0.000 1.047 174 V CA 1.697 64.016 62.300 0.031 0.000 1.035 174 V CB -0.582 31.435 31.823 0.323 0.000 0.658 174 V HN 0.411 nan 8.190 nan 0.000 0.452 175 L N -0.730 120.591 121.223 0.164 0.000 2.191 175 L HA -0.153 4.215 4.340 0.047 0.000 0.212 175 L C 2.314 179.290 176.870 0.176 0.000 1.103 175 L CA 1.250 56.188 54.840 0.164 0.000 0.769 175 L CB -0.466 41.652 42.059 0.098 0.000 0.908 175 L HN 0.311 nan 8.230 nan 0.000 0.438 176 L N -1.024 120.265 121.223 0.110 0.000 2.275 176 L HA -0.120 4.248 4.340 0.047 0.000 0.215 176 L C 2.086 179.020 176.870 0.106 0.000 1.119 176 L CA 0.694 55.612 54.840 0.131 0.000 0.790 176 L CB -0.170 41.944 42.059 0.093 0.000 0.919 176 L HN 0.145 nan 8.230 nan 0.000 0.443 177 S N -1.381 114.335 115.700 0.027 0.000 2.605 177 S HA 0.035 4.534 4.470 0.047 0.000 0.217 177 S C 0.698 175.316 174.600 0.030 0.000 0.958 177 S CA -0.121 58.082 58.200 0.004 0.000 0.919 177 S CB -0.208 62.946 63.200 -0.077 0.000 0.780 177 S HN 0.313 nan 8.310 nan 0.000 0.507 178 T N 4.247 118.844 114.554 0.072 0.000 2.902 178 T HA 0.066 4.444 4.350 0.047 0.000 0.301 178 T C -1.590 173.126 174.700 0.027 0.000 1.012 178 T CA -0.856 61.280 62.100 0.059 0.000 1.151 178 T CB 0.635 69.574 68.868 0.118 0.000 0.946 178 T HN 0.051 nan 8.240 nan 0.000 0.542 179 P HA -0.145 nan 4.420 nan 0.000 0.216 179 P C 1.385 178.670 177.300 -0.026 0.000 1.150 179 P CA 0.990 64.082 63.100 -0.013 0.000 0.843 179 P CB -0.005 31.682 31.700 -0.022 0.000 0.787 180 A N -1.262 121.534 122.820 -0.040 0.000 2.121 180 A HA -0.063 4.285 4.320 0.047 0.000 0.218 180 A C 1.778 179.318 177.584 -0.074 0.000 1.154 180 A CA 1.060 53.055 52.037 -0.070 0.000 0.679 180 A CB -1.199 17.735 19.000 -0.109 0.000 0.795 180 A HN 0.193 nan 8.150 nan 0.000 0.458 181 L N -0.462 120.744 121.223 -0.029 0.000 2.818 181 L HA 0.180 4.548 4.340 0.047 0.000 0.243 181 L C 0.378 177.239 176.870 -0.014 0.000 1.185 181 L CA -0.338 54.491 54.840 -0.019 0.000 0.988 181 L CB 0.022 42.158 42.059 0.129 0.000 1.292 181 L HN 0.332 nan 8.230 nan 0.000 0.519 182 E N 1.812 121.999 120.200 -0.021 0.000 2.498 182 E HA 0.145 4.523 4.350 0.047 0.000 0.252 182 E C 1.148 177.729 176.600 -0.032 0.000 1.025 182 E CA 0.836 57.229 56.400 -0.012 0.000 0.938 182 E CB 0.422 30.112 29.700 -0.017 0.000 0.947 182 E HN 0.321 nan 8.360 nan 0.000 0.478 183 A N 2.997 125.812 122.820 -0.009 0.000 2.847 183 A HA -0.237 4.112 4.320 0.047 0.000 0.263 183 A C 1.181 178.724 177.584 -0.069 0.000 1.391 183 A CA 0.998 53.025 52.037 -0.016 0.000 0.866 183 A CB -2.172 16.817 19.000 -0.019 0.000 1.057 183 A HN 0.487 nan 8.150 nan 0.000 0.673 184 V N -1.759 118.067 119.914 -0.146 0.000 2.346 184 V HA 0.069 4.217 4.120 0.047 0.000 0.244 184 V C 1.224 177.072 176.094 -0.409 0.000 1.037 184 V CA 1.881 63.966 62.300 -0.358 0.000 1.029 184 V CB -0.379 31.080 31.823 -0.606 0.000 0.663 184 V HN 0.541 nan 8.190 nan 0.000 0.454 185 F N 0.808 120.774 119.950 0.027 0.000 2.399 185 F HA 0.461 5.015 4.527 0.046 0.000 0.334 185 F C 1.019 176.846 175.800 0.046 0.000 1.097 185 F CA -0.998 57.025 58.000 0.039 0.000 1.076 185 F CB 0.703 39.732 39.000 0.047 0.000 1.162 185 F HN -0.007 nan 8.300 nan 0.000 0.495 186 T N -2.032 112.676 114.554 0.257 0.000 2.788 186 T HA 0.098 4.476 4.350 0.047 0.000 0.287 186 T C 0.831 175.648 174.700 0.194 0.000 1.007 186 T CA -0.721 61.484 62.100 0.175 0.000 1.005 186 T CB 0.746 69.707 68.868 0.156 0.000 1.012 186 T HN 0.519 nan 8.240 nan 0.000 0.530 187 D N -0.123 120.383 120.400 0.177 0.000 2.178 187 D HA -0.080 4.588 4.640 0.047 0.000 0.201 187 D C 1.884 178.415 176.300 0.386 0.000 0.980 187 D CA 0.720 54.866 54.000 0.243 0.000 0.842 187 D CB -0.153 40.734 40.800 0.145 0.000 0.948 187 D HN 0.394 nan 8.370 nan 0.000 0.472 188 L N 1.280 122.732 121.223 0.381 0.000 2.093 188 L HA -0.117 4.251 4.340 0.047 0.000 0.208 188 L C 1.975 178.883 176.870 0.064 0.000 1.085 188 L CA 1.636 56.602 54.840 0.211 0.000 0.755 188 L CB -0.234 41.932 42.059 0.179 0.000 0.904 188 L HN -0.097 nan 8.230 nan 0.000 0.435 189 E N -0.591 119.676 120.200 0.113 0.000 2.106 189 E HA -0.186 4.192 4.350 0.047 0.000 0.192 189 E C 2.252 178.845 176.600 -0.011 0.000 0.984 189 E CA 1.387 57.822 56.400 0.058 0.000 0.806 189 E CB -0.126 29.660 29.700 0.144 0.000 0.750 189 E HN 0.530 nan 8.360 nan 0.000 0.458 190 I N 0.668 121.268 120.570 0.050 0.000 2.202 190 I HA -0.248 3.950 4.170 0.047 0.000 0.242 190 I C 2.362 178.484 176.117 0.008 0.000 1.091 190 I CA 0.512 61.830 61.300 0.031 0.000 1.368 190 I CB -0.096 37.959 38.000 0.091 0.000 1.058 190 I HN 0.147 nan 8.210 nan 0.000 0.410 191 L N 1.138 122.356 121.223 -0.008 0.000 2.042 191 L HA -0.192 4.176 4.340 0.047 0.000 0.210 191 L C 2.538 179.426 176.870 0.030 0.000 1.076 191 L CA 2.217 57.015 54.840 -0.070 0.000 0.749 191 L CB -0.822 41.066 42.059 -0.286 0.000 0.893 191 L HN 0.207 nan 8.230 nan 0.000 0.432 192 A N -0.586 122.229 122.820 -0.010 0.000 1.902 192 A HA -0.107 4.241 4.320 0.047 0.000 0.217 192 A C 2.447 180.091 177.584 0.098 0.000 1.181 192 A CA 1.923 53.989 52.037 0.048 0.000 0.623 192 A CB -1.200 17.803 19.000 0.006 0.000 0.818 192 A HN 0.584 nan 8.150 nan 0.000 0.443 193 A N -0.281 122.551 122.820 0.020 0.000 1.898 193 A HA -0.038 4.310 4.320 0.047 0.000 0.216 193 A C 2.124 179.737 177.584 0.049 0.000 1.181 193 A CA 1.500 53.533 52.037 -0.008 0.000 0.620 193 A CB -0.555 18.386 19.000 -0.098 0.000 0.819 193 A HN 0.491 nan 8.150 nan 0.000 0.442 194 I N -2.077 118.553 120.570 0.100 0.000 2.252 194 I HA -0.180 4.018 4.170 0.047 0.000 0.245 194 I C 2.316 178.575 176.117 0.236 0.000 1.102 194 I CA 1.330 62.725 61.300 0.159 0.000 1.385 194 I CB -0.292 37.815 38.000 0.179 0.000 1.064 194 I HN 0.428 nan 8.210 nan 0.000 0.414 195 F N 1.817 121.861 119.950 0.156 0.000 2.102 195 F HA -0.213 4.342 4.527 0.047 0.000 0.298 195 F C 2.481 178.340 175.800 0.100 0.000 1.105 195 F CA 1.374 59.481 58.000 0.178 0.000 1.239 195 F CB -0.399 38.739 39.000 0.229 0.000 0.991 195 F HN 0.003 nan 8.300 nan 0.000 0.474 196 A N -0.468 122.412 122.820 0.099 0.000 1.908 196 A HA -0.206 4.142 4.320 0.047 0.000 0.218 196 A C 2.373 179.942 177.584 -0.025 0.000 1.181 196 A CA 2.218 54.253 52.037 -0.003 0.000 0.627 196 A CB -1.337 17.703 19.000 0.065 0.000 0.818 196 A HN 0.443 nan 8.150 nan 0.000 0.445 197 S N -0.242 115.450 115.700 -0.013 0.000 2.368 197 S HA -0.042 4.456 4.470 0.047 0.000 0.225 197 S C 2.286 176.924 174.600 0.064 0.000 1.030 197 S CA 1.186 59.366 58.200 -0.033 0.000 0.999 197 S CB -0.469 62.691 63.200 -0.067 0.000 0.844 197 S HN 0.816 nan 8.310 nan 0.000 0.459 198 A N 1.732 124.544 122.820 -0.012 0.000 1.933 198 A HA -0.023 4.325 4.320 0.047 0.000 0.218 198 A C 2.063 179.641 177.584 -0.011 0.000 1.175 198 A CA 1.469 53.487 52.037 -0.032 0.000 0.628 198 A CB -0.682 18.293 19.000 -0.042 0.000 0.814 198 A HN 0.690 nan 8.150 nan 0.000 0.444 199 I N -3.155 117.318 120.570 -0.162 0.000 3.883 199 I HA 0.055 4.253 4.170 0.047 0.000 0.326 199 I C 1.929 177.985 176.117 -0.101 0.000 1.283 199 I CA 0.729 61.923 61.300 -0.178 0.000 1.161 199 I CB -0.522 37.204 38.000 -0.456 0.000 1.012 199 I HN 0.487 nan 8.210 nan 0.000 0.421 200 H N 0.716 119.738 119.070 -0.081 0.000 2.489 200 H HA -0.119 4.465 4.556 0.046 0.000 0.295 200 H C 0.132 175.331 175.328 -0.215 0.000 1.082 200 H CA 1.537 57.547 56.048 -0.063 0.000 1.295 200 H CB -0.159 29.591 29.762 -0.020 0.000 1.380 200 H HN 0.401 nan 8.280 nan 0.000 0.548 201 D N 1.031 120.896 120.400 -0.890 0.000 2.563 201 D HA 0.126 4.794 4.640 0.047 0.000 0.237 201 D C -0.132 175.648 176.300 -0.866 0.000 1.282 201 D CA -0.284 53.038 54.000 -1.129 0.000 0.816 201 D CB 0.830 41.351 40.800 -0.466 0.000 1.066 201 D HN 0.112 nan 8.370 nan 0.000 0.501 202 V N 1.398 120.825 119.914 -0.812 0.000 2.673 202 V HA -0.009 4.139 4.120 0.047 0.000 0.303 202 V C 0.666 176.544 176.094 -0.360 0.000 1.046 202 V CA 0.718 62.370 62.300 -1.080 0.000 1.126 202 V CB 0.816 32.209 31.823 -0.717 0.000 0.934 202 V HN 0.359 nan 8.190 nan 0.000 0.487 203 D N 3.036 123.235 120.400 -0.337 0.000 2.870 203 D HA -0.218 4.450 4.640 0.047 0.000 0.228 203 D C 0.083 176.352 176.300 -0.052 0.000 1.147 203 D CA 1.192 55.192 54.000 0.001 0.000 0.757 203 D CB -1.481 39.451 40.800 0.219 0.000 1.091 203 D HN 0.864 nan 8.370 nan 0.000 0.429 204 H N 0.033 118.966 119.070 -0.228 0.000 2.848 204 H HA 0.171 4.757 4.556 0.049 0.000 0.317 204 H C -1.517 173.598 175.328 -0.354 0.000 1.046 204 H CA -0.595 55.393 56.048 -0.100 0.000 1.470 204 H CB 1.301 31.027 29.762 -0.060 0.000 1.483 204 H HN 0.123 nan 8.280 nan 0.000 0.548 205 P HA 0.084 nan 4.420 nan 0.000 0.249 205 P C 0.640 178.052 177.300 0.187 0.000 1.229 205 P CA 1.100 64.242 63.100 0.069 0.000 0.788 205 P CB 0.515 32.249 31.700 0.057 0.000 1.072 206 G N -0.222 108.817 108.800 0.398 0.000 2.141 206 G HA2 -0.161 3.827 3.960 0.047 0.000 0.242 206 G HA3 -0.161 3.827 3.960 0.047 0.000 0.242 206 G C 0.037 175.013 174.900 0.126 0.000 0.982 206 G CA 0.107 45.353 45.100 0.243 0.000 0.662 206 G HN 0.558 nan 8.290 nan 0.000 0.527 207 V N -2.013 117.965 119.914 0.107 0.000 3.040 207 V HA 0.963 5.111 4.120 0.047 0.000 0.312 207 V C 0.535 176.647 176.094 0.030 0.000 1.115 207 V CA -0.132 62.105 62.300 -0.105 0.000 0.998 207 V CB 1.590 33.158 31.823 -0.424 0.000 1.042 207 V HN 1.393 nan 8.190 nan 0.000 0.433 208 S N 1.411 117.108 115.700 -0.005 0.000 2.645 208 S HA 0.314 4.812 4.470 0.047 0.000 0.266 208 S C 0.748 175.383 174.600 0.059 0.000 1.258 208 S CA -0.200 58.018 58.200 0.030 0.000 0.990 208 S CB 0.708 63.892 63.200 -0.026 0.000 0.967 208 S HN 0.796 nan 8.310 nan 0.000 0.556 209 N N 0.776 119.490 118.700 0.024 0.000 2.104 209 N HA -0.148 4.620 4.740 0.047 0.000 0.190 209 N C 1.717 177.250 175.510 0.037 0.000 1.024 209 N CA 1.562 54.620 53.050 0.013 0.000 0.853 209 N CB -0.747 37.742 38.487 0.003 0.000 1.008 209 N HN 0.768 nan 8.380 nan 0.000 0.424 210 Q N 0.005 119.832 119.800 0.045 0.000 2.119 210 Q HA -0.016 4.352 4.340 0.047 0.000 0.201 210 Q C 1.821 177.854 176.000 0.055 0.000 0.972 210 Q CA 1.040 56.864 55.803 0.037 0.000 0.847 210 Q CB -0.506 28.248 28.738 0.027 0.000 0.903 210 Q HN 0.405 nan 8.270 nan 0.000 0.433 211 F N -0.254 119.667 119.950 -0.048 0.000 2.134 211 F HA -0.131 4.425 4.527 0.048 0.000 0.299 211 F C 1.468 177.247 175.800 -0.034 0.000 1.097 211 F CA 1.240 59.215 58.000 -0.042 0.000 1.264 211 F CB -0.067 38.904 39.000 -0.047 0.000 1.001 211 F HN 0.090 nan 8.300 nan 0.000 0.479 212 L N -0.160 121.141 121.223 0.130 0.000 2.131 212 L HA -0.212 4.156 4.340 0.047 0.000 0.210 212 L C 2.373 179.202 176.870 -0.068 0.000 1.092 212 L CA 1.185 56.041 54.840 0.026 0.000 0.759 212 L CB -0.577 41.512 42.059 0.049 0.000 0.903 212 L HN 0.207 nan 8.230 nan 0.000 0.435 213 I N -0.296 120.243 120.570 -0.052 0.000 2.286 213 I HA -0.221 3.977 4.170 0.047 0.000 0.245 213 I C 2.013 178.070 176.117 -0.099 0.000 1.104 213 I CA 0.882 62.148 61.300 -0.056 0.000 1.397 213 I CB -0.298 37.686 38.000 -0.027 0.000 1.072 213 I HN 0.290 nan 8.210 nan 0.000 0.417 214 N N 0.330 118.946 118.700 -0.140 0.000 2.309 214 N HA -0.114 4.654 4.740 0.047 0.000 0.182 214 N C 1.632 177.001 175.510 -0.234 0.000 1.018 214 N CA 1.759 54.707 53.050 -0.170 0.000 0.876 214 N CB -0.426 37.956 38.487 -0.175 0.000 0.972 214 N HN 0.438 nan 8.380 nan 0.000 0.434 215 T N -2.389 111.964 114.554 -0.335 0.000 3.122 215 T HA 0.136 4.514 4.350 0.047 0.000 0.250 215 T C 0.165 174.757 174.700 -0.180 0.000 1.067 215 T CA -0.462 61.442 62.100 -0.326 0.000 0.966 215 T CB -0.122 68.418 68.868 -0.547 0.000 1.002 215 T HN -0.001 nan 8.240 nan 0.000 0.542 216 N N 2.357 120.976 118.700 -0.135 0.000 2.725 216 N HA -0.155 4.613 4.740 0.047 0.000 0.251 216 N C 0.057 175.523 175.510 -0.072 0.000 1.031 216 N CA 1.070 54.069 53.050 -0.086 0.000 0.720 216 N CB -1.790 36.655 38.487 -0.070 0.000 0.930 216 N HN 0.908 nan 8.380 nan 0.000 0.543 217 S N -1.217 114.439 115.700 -0.074 0.000 2.584 217 S HA 0.187 4.686 4.470 0.047 0.000 0.270 217 S C 1.357 175.932 174.600 -0.043 0.000 1.346 217 S CA -0.283 57.888 58.200 -0.049 0.000 1.018 217 S CB 1.934 65.115 63.200 -0.031 0.000 0.899 217 S HN 0.321 nan 8.310 nan 0.000 0.542 218 E N 0.980 121.156 120.200 -0.041 0.000 2.110 218 E HA -0.093 4.285 4.350 0.047 0.000 0.193 218 E C 1.664 178.224 176.600 -0.066 0.000 0.988 218 E CA 1.314 57.683 56.400 -0.051 0.000 0.804 218 E CB -0.424 29.249 29.700 -0.046 0.000 0.745 218 E HN 0.751 nan 8.360 nan 0.000 0.458 219 L N -0.348 120.840 121.223 -0.058 0.000 2.046 219 L HA -0.164 4.204 4.340 0.047 0.000 0.208 219 L C 2.431 179.322 176.870 0.035 0.000 1.077 219 L CA 1.193 56.016 54.840 -0.029 0.000 0.747 219 L CB -0.460 41.558 42.059 -0.068 0.000 0.896 219 L HN 0.238 nan 8.230 nan 0.000 0.432 220 A N -0.518 122.307 122.820 0.008 0.000 1.969 220 A HA -0.182 4.166 4.320 0.047 0.000 0.218 220 A C 2.141 179.726 177.584 0.001 0.000 1.169 220 A CA 1.241 53.292 52.037 0.022 0.000 0.635 220 A CB -0.493 18.503 19.000 -0.006 0.000 0.810 220 A HN 0.324 nan 8.150 nan 0.000 0.445 221 L N -0.764 120.438 121.223 -0.035 0.000 2.056 221 L HA -0.056 4.312 4.340 0.047 0.000 0.207 221 L C 2.451 179.267 176.870 -0.090 0.000 1.078 221 L CA 2.384 57.193 54.840 -0.052 0.000 0.749 221 L CB -0.465 41.560 42.059 -0.057 0.000 0.901 221 L HN 0.526 nan 8.230 nan 0.000 0.433 222 M N -1.875 117.628 119.600 -0.162 0.000 2.117 222 M HA -0.245 4.263 4.480 0.047 0.000 0.262 222 M C 1.058 177.117 176.300 -0.401 0.000 1.065 222 M CA 1.841 56.934 55.300 -0.344 0.000 1.114 222 M CB -0.093 32.172 32.600 -0.559 0.000 1.361 222 M HN 0.271 nan 8.290 nan 0.000 0.408 223 Y N 0.781 121.071 120.300 -0.017 0.000 2.524 223 Y HA 0.264 4.843 4.550 0.048 0.000 0.266 223 Y C 0.365 176.257 175.900 -0.012 0.000 1.180 223 Y CA -0.565 57.528 58.100 -0.012 0.000 1.244 223 Y CB -0.359 38.092 38.460 -0.016 0.000 1.125 223 Y HN 0.364 nan 8.280 nan 0.000 0.524 224 N N 1.309 120.055 118.700 0.078 0.000 2.727 224 N HA -0.249 4.519 4.740 0.047 0.000 0.249 224 N C -0.603 174.938 175.510 0.052 0.000 1.048 224 N CA 1.380 54.458 53.050 0.048 0.000 0.714 224 N CB -1.068 37.444 38.487 0.041 0.000 0.959 224 N HN 0.477 nan 8.380 nan 0.000 0.544 225 D N -2.600 117.833 120.400 0.056 0.000 3.059 225 D HA -0.167 4.501 4.640 0.047 0.000 0.213 225 D C -0.121 176.200 176.300 0.035 0.000 1.144 225 D CA 1.824 55.846 54.000 0.036 0.000 0.975 225 D CB -1.575 39.235 40.800 0.017 0.000 1.125 225 D HN 0.752 nan 8.370 nan 0.000 0.412 226 S N -1.460 114.269 115.700 0.050 0.000 2.478 226 S HA 0.573 5.071 4.470 0.047 0.000 0.312 226 S C 0.405 175.006 174.600 0.001 0.000 1.094 226 S CA 0.022 58.238 58.200 0.028 0.000 1.081 226 S CB 2.387 65.606 63.200 0.031 0.000 1.007 226 S HN 0.229 nan 8.310 nan 0.000 0.475 227 S N 1.536 117.225 115.700 -0.019 0.000 3.477 227 S HA -0.139 4.359 4.470 0.047 0.000 0.371 227 S C 1.170 175.683 174.600 -0.145 0.000 0.965 227 S CA 0.559 58.724 58.200 -0.059 0.000 1.239 227 S CB -2.048 61.119 63.200 -0.055 0.000 0.918 227 S HN 0.788 nan 8.310 nan 0.000 0.498 228 V N 0.641 120.495 119.914 -0.101 0.000 2.233 228 V HA -0.239 3.910 4.120 0.047 0.000 0.247 228 V C 2.247 178.183 176.094 -0.265 0.000 1.050 228 V CA 2.454 64.687 62.300 -0.113 0.000 1.010 228 V CB -0.444 31.375 31.823 -0.007 0.000 0.637 228 V HN 0.692 nan 8.190 nan 0.000 0.444 229 L N -0.607 120.456 121.223 -0.266 0.000 2.093 229 L HA -0.157 4.211 4.340 0.047 0.000 0.208 229 L C 2.606 179.063 176.870 -0.687 0.000 1.085 229 L CA 1.321 55.867 54.840 -0.489 0.000 0.755 229 L CB -0.495 41.289 42.059 -0.458 0.000 0.904 229 L HN 0.344 nan 8.230 nan 0.000 0.435 230 E N -0.050 119.962 120.200 -0.314 0.000 2.077 230 E HA -0.175 4.204 4.350 0.047 0.000 0.193 230 E C 1.970 178.455 176.600 -0.192 0.000 0.989 230 E CA 0.864 57.199 56.400 -0.109 0.000 0.800 230 E CB -0.186 29.524 29.700 0.017 0.000 0.746 230 E HN 0.341 nan 8.360 nan 0.000 0.452 231 N N -0.035 118.443 118.700 -0.370 0.000 2.120 231 N HA -0.188 4.580 4.740 0.047 0.000 0.188 231 N C 1.807 177.062 175.510 -0.426 0.000 1.024 231 N CA 1.274 54.023 53.050 -0.502 0.000 0.852 231 N CB -0.255 37.566 38.487 -1.110 0.000 1.003 231 N HN 0.273 nan 8.380 nan 0.000 0.424 232 H N 0.741 119.465 119.070 -0.577 0.000 2.357 232 H HA -0.049 4.535 4.556 0.047 0.000 0.301 232 H C 1.839 177.082 175.328 -0.142 0.000 1.082 232 H CA 1.733 57.638 56.048 -0.238 0.000 1.342 232 H CB -0.083 29.549 29.762 -0.217 0.000 1.389 232 H HN 0.293 nan 8.280 nan 0.000 0.511 233 H N -0.043 118.937 119.070 -0.150 0.000 2.353 233 H HA -0.110 4.476 4.556 0.050 0.000 0.300 233 H C 2.611 177.841 175.328 -0.163 0.000 1.090 233 H CA 1.471 57.399 56.048 -0.200 0.000 1.327 233 H CB -0.553 29.133 29.762 -0.128 0.000 1.383 233 H HN 0.356 nan 8.280 nan 0.000 0.508 234 L N 0.191 121.442 121.223 0.047 0.000 2.017 234 L HA -0.150 4.218 4.340 0.047 0.000 0.208 234 L C 2.889 179.881 176.870 0.204 0.000 1.073 234 L CA 1.089 56.006 54.840 0.129 0.000 0.745 234 L CB -0.522 41.665 42.059 0.214 0.000 0.894 234 L HN 0.225 nan 8.230 nan 0.000 0.432 235 A N -0.566 122.323 122.820 0.115 0.000 1.908 235 A HA -0.164 4.184 4.320 0.047 0.000 0.218 235 A C 2.317 179.941 177.584 0.067 0.000 1.181 235 A CA 1.955 54.078 52.037 0.142 0.000 0.627 235 A CB -0.844 18.243 19.000 0.146 0.000 0.818 235 A HN 0.212 nan 8.150 nan 0.000 0.445 236 V N -0.208 119.640 119.914 -0.111 0.000 2.307 236 V HA -0.142 4.006 4.120 0.047 0.000 0.245 236 V C 2.848 178.892 176.094 -0.082 0.000 1.045 236 V CA 1.895 64.102 62.300 -0.156 0.000 1.024 236 V CB -1.477 30.163 31.823 -0.305 0.000 0.651 236 V HN 0.606 nan 8.190 nan 0.000 0.449 237 G N -0.684 108.063 108.800 -0.088 0.000 2.440 237 G HA2 -0.258 3.730 3.960 0.047 0.000 0.218 237 G HA3 -0.258 3.730 3.960 0.047 0.000 0.218 237 G C 1.459 176.415 174.900 0.093 0.000 1.154 237 G CA 0.943 45.996 45.100 -0.079 0.000 0.767 237 G HN 0.453 nan 8.290 nan 0.000 0.552 238 F N 0.790 120.869 119.950 0.214 0.000 2.234 238 F HA 0.190 4.747 4.527 0.049 0.000 0.296 238 F C 2.667 178.562 175.800 0.158 0.000 1.089 238 F CA 1.062 59.200 58.000 0.231 0.000 1.343 238 F CB -0.096 39.003 39.000 0.164 0.000 1.040 238 F HN 0.026 nan 8.300 nan 0.000 0.498 239 K N 0.217 120.777 120.400 0.268 0.000 2.147 239 K HA -0.115 4.233 4.320 0.047 0.000 0.205 239 K C 1.925 178.603 176.600 0.129 0.000 1.049 239 K CA 1.032 57.413 56.287 0.158 0.000 0.936 239 K CB -0.361 32.192 32.500 0.087 0.000 0.722 239 K HN 0.278 nan 8.250 nan 0.000 0.446 240 L N 0.833 122.131 121.223 0.126 0.000 2.275 240 L HA -0.129 4.239 4.340 0.047 0.000 0.215 240 L C 1.921 178.964 176.870 0.289 0.000 1.119 240 L CA 0.576 55.488 54.840 0.121 0.000 0.790 240 L CB -0.312 41.734 42.059 -0.021 0.000 0.919 240 L HN 0.182 nan 8.230 nan 0.000 0.443 241 L N -0.671 120.739 121.223 0.312 0.000 2.265 241 L HA -0.198 4.170 4.340 0.047 0.000 0.215 241 L C 2.251 179.192 176.870 0.118 0.000 1.117 241 L CA 1.018 55.956 54.840 0.163 0.000 0.782 241 L CB -0.361 41.761 42.059 0.104 0.000 0.914 241 L HN 0.371 nan 8.230 nan 0.000 0.441 242 Q N -0.631 119.244 119.800 0.124 0.000 2.451 242 Q HA 0.019 4.387 4.340 0.047 0.000 0.206 242 Q C 0.240 176.285 176.000 0.075 0.000 0.947 242 Q CA 0.054 55.909 55.803 0.087 0.000 0.937 242 Q CB 0.297 29.085 28.738 0.082 0.000 1.025 242 Q HN 0.407 nan 8.270 nan 0.000 0.511 243 E N 1.449 121.701 120.200 0.087 0.000 2.392 243 E HA 0.004 4.382 4.350 0.047 0.000 0.256 243 E C -0.193 176.444 176.600 0.062 0.000 1.145 243 E CA -0.116 56.326 56.400 0.071 0.000 0.929 243 E CB 0.484 30.227 29.700 0.072 0.000 0.998 243 E HN 0.015 nan 8.360 nan 0.000 0.442 244 E N 1.585 121.814 120.200 0.048 0.000 2.493 244 E HA -0.160 4.218 4.350 0.047 0.000 0.255 244 E C 0.111 176.733 176.600 0.037 0.000 0.999 244 E CA 0.616 57.039 56.400 0.037 0.000 0.934 244 E CB -0.409 29.309 29.700 0.030 0.000 0.940 244 E HN 0.607 nan 8.360 nan 0.000 0.473 245 N N 3.078 121.796 118.700 0.031 0.000 2.740 245 N HA -0.267 4.501 4.740 0.047 0.000 0.248 245 N C -0.532 174.999 175.510 0.035 0.000 1.062 245 N CA 0.504 53.569 53.050 0.024 0.000 0.704 245 N CB -1.127 37.370 38.487 0.017 0.000 0.968 245 N HN 0.518 nan 8.380 nan 0.000 0.547 246 C N -0.637 118.694 119.300 0.050 0.000 3.336 246 C HA 0.151 4.639 4.460 0.047 0.000 0.291 246 C C 0.580 175.561 174.990 -0.015 0.000 1.363 246 C CA -0.325 58.752 59.018 0.099 0.000 1.737 246 C CB -0.324 27.537 27.740 0.202 0.000 2.274 246 C HN 0.458 nan 8.230 nan 0.000 0.663 247 D N 2.113 122.482 120.400 -0.051 0.000 2.470 247 D HA 0.125 4.793 4.640 0.047 0.000 0.226 247 D C 1.319 177.486 176.300 -0.223 0.000 1.196 247 D CA -0.139 53.786 54.000 -0.125 0.000 0.979 247 D CB -0.067 40.716 40.800 -0.028 0.000 1.059 247 D HN 0.603 nan 8.370 nan 0.000 0.515 248 I N -0.912 119.361 120.570 -0.495 0.000 2.916 248 I HA -0.034 4.165 4.170 0.047 0.000 0.267 248 I C 0.418 176.225 176.117 -0.517 0.000 1.263 248 I CA 0.640 61.611 61.300 -0.549 0.000 1.471 248 I CB -0.300 37.246 38.000 -0.756 0.000 1.089 248 I HN 0.023 nan 8.210 nan 0.000 0.468 249 F N 2.158 122.017 119.950 -0.151 0.000 2.639 249 F HA 0.189 4.744 4.527 0.046 0.000 0.300 249 F C 2.330 178.096 175.800 -0.056 0.000 1.109 249 F CA -0.533 57.389 58.000 -0.131 0.000 1.335 249 F CB -0.670 38.209 39.000 -0.202 0.000 1.014 249 F HN 0.219 nan 8.300 nan 0.000 0.537 250 Q N 0.002 119.846 119.800 0.073 0.000 2.181 250 Q HA -0.194 4.174 4.340 0.047 0.000 0.205 250 Q C 0.674 176.720 176.000 0.076 0.000 0.980 250 Q CA 1.744 57.584 55.803 0.062 0.000 0.862 250 Q CB -0.390 28.366 28.738 0.029 0.000 0.905 250 Q HN 0.248 nan 8.270 nan 0.000 0.429 251 N N 0.074 118.833 118.700 0.099 0.000 2.268 251 N HA 0.176 4.944 4.740 0.047 0.000 0.204 251 N C -0.681 174.910 175.510 0.136 0.000 1.124 251 N CA -0.008 53.105 53.050 0.104 0.000 0.838 251 N CB 0.396 38.943 38.487 0.100 0.000 0.994 251 N HN 0.134 nan 8.380 nan 0.000 0.489 252 L N 0.999 122.312 121.223 0.150 0.000 2.418 252 L HA 0.179 4.547 4.340 0.047 0.000 0.265 252 L C 1.350 178.271 176.870 0.085 0.000 1.143 252 L CA -0.142 54.787 54.840 0.148 0.000 0.809 252 L CB 0.667 42.787 42.059 0.102 0.000 1.124 252 L HN 0.084 nan 8.230 nan 0.000 0.456 253 T N -1.316 113.282 114.554 0.073 0.000 2.813 253 T HA 0.146 4.524 4.350 0.047 0.000 0.297 253 T C 1.129 175.839 174.700 0.017 0.000 1.036 253 T CA -0.482 61.642 62.100 0.041 0.000 1.044 253 T CB 0.473 69.363 68.868 0.036 0.000 0.993 253 T HN 0.527 nan 8.240 nan 0.000 0.535 254 K N 0.188 120.592 120.400 0.006 0.000 2.063 254 K HA -0.150 4.199 4.320 0.047 0.000 0.208 254 K C 2.281 178.865 176.600 -0.026 0.000 1.048 254 K CA 1.545 57.825 56.287 -0.012 0.000 0.928 254 K CB -0.207 32.286 32.500 -0.011 0.000 0.713 254 K HN 0.548 nan 8.250 nan 0.000 0.442 255 K N 1.675 122.065 120.400 -0.017 0.000 2.026 255 K HA -0.173 4.175 4.320 0.047 0.000 0.208 255 K C 1.950 178.532 176.600 -0.031 0.000 1.048 255 K CA 1.641 57.914 56.287 -0.023 0.000 0.929 255 K CB -0.104 32.390 32.500 -0.009 0.000 0.713 255 K HN 0.141 nan 8.250 nan 0.000 0.439 256 Q N -0.252 119.540 119.800 -0.015 0.000 2.084 256 Q HA -0.106 4.263 4.340 0.047 0.000 0.202 256 Q C 2.249 178.185 176.000 -0.108 0.000 0.978 256 Q CA 1.675 57.463 55.803 -0.025 0.000 0.844 256 Q CB -0.084 28.676 28.738 0.036 0.000 0.898 256 Q HN 0.269 nan 8.270 nan 0.000 0.426 257 R N 0.345 120.779 120.500 -0.110 0.000 2.081 257 R HA -0.146 4.222 4.340 0.047 0.000 0.235 257 R C 2.304 178.503 176.300 -0.169 0.000 1.131 257 R CA 1.390 57.385 56.100 -0.175 0.000 0.960 257 R CB -0.097 30.141 30.300 -0.103 0.000 0.856 257 R HN 0.319 nan 8.270 nan 0.000 0.436 258 Q N -0.233 119.497 119.800 -0.117 0.000 2.084 258 Q HA -0.102 4.266 4.340 0.047 0.000 0.202 258 Q C 2.210 178.142 176.000 -0.112 0.000 0.978 258 Q CA 1.682 57.417 55.803 -0.113 0.000 0.844 258 Q CB 0.049 28.735 28.738 -0.088 0.000 0.898 258 Q HN 0.242 nan 8.270 nan 0.000 0.426 259 S N 1.132 116.774 115.700 -0.097 0.000 2.355 259 S HA -0.124 4.375 4.470 0.047 0.000 0.222 259 S C 1.890 176.452 174.600 -0.062 0.000 1.031 259 S CA 0.848 59.003 58.200 -0.075 0.000 0.993 259 S CB -0.255 62.920 63.200 -0.042 0.000 0.859 259 S HN 0.315 nan 8.310 nan 0.000 0.453 260 L N 1.642 122.787 121.223 -0.129 0.000 2.046 260 L HA -0.099 4.270 4.340 0.047 0.000 0.208 260 L C 2.498 179.322 176.870 -0.075 0.000 1.077 260 L CA 1.591 56.328 54.840 -0.172 0.000 0.747 260 L CB -0.246 41.551 42.059 -0.437 0.000 0.896 260 L HN 0.175 nan 8.230 nan 0.000 0.432 261 R N 0.037 120.477 120.500 -0.100 0.000 2.083 261 R HA -0.263 4.106 4.340 0.047 0.000 0.237 261 R C 2.464 178.775 176.300 0.019 0.000 1.137 261 R CA 2.156 58.231 56.100 -0.043 0.000 0.951 261 R CB -0.285 29.855 30.300 -0.267 0.000 0.851 261 R HN 0.356 nan 8.270 nan 0.000 0.434 262 K N 0.082 120.470 120.400 -0.021 0.000 2.026 262 K HA -0.158 4.190 4.320 0.047 0.000 0.208 262 K C 2.135 178.808 176.600 0.122 0.000 1.048 262 K CA 1.926 58.224 56.287 0.018 0.000 0.929 262 K CB -0.063 32.411 32.500 -0.045 0.000 0.713 262 K HN 0.213 nan 8.250 nan 0.000 0.439 263 M N 0.268 119.956 119.600 0.148 0.000 2.117 263 M HA -0.164 4.344 4.480 0.047 0.000 0.262 263 M C 2.167 178.560 176.300 0.156 0.000 1.065 263 M CA 1.288 56.702 55.300 0.189 0.000 1.114 263 M CB -0.116 32.577 32.600 0.155 0.000 1.361 263 M HN 0.014 nan 8.290 nan 0.000 0.408 264 V N 0.779 120.809 119.914 0.193 0.000 2.343 264 V HA -0.269 3.879 4.120 0.047 0.000 0.247 264 V C 2.196 178.438 176.094 0.247 0.000 1.051 264 V CA 1.756 64.208 62.300 0.253 0.000 1.036 264 V CB -0.551 31.525 31.823 0.421 0.000 0.654 264 V HN 0.419 nan 8.190 nan 0.000 0.451 265 I N 0.067 120.798 120.570 0.267 0.000 2.179 265 I HA -0.237 3.961 4.170 0.047 0.000 0.242 265 I C 2.299 178.496 176.117 0.135 0.000 1.088 265 I CA 1.665 63.088 61.300 0.205 0.000 1.357 265 I CB -0.530 37.556 38.000 0.143 0.000 1.051 265 I HN 0.306 nan 8.210 nan 0.000 0.409 266 D N 0.898 121.374 120.400 0.127 0.000 2.149 266 D HA -0.150 4.518 4.640 0.047 0.000 0.198 266 D C 2.216 178.556 176.300 0.067 0.000 0.990 266 D CA 1.404 55.464 54.000 0.099 0.000 0.839 266 D CB -0.168 40.710 40.800 0.131 0.000 0.948 266 D HN 0.355 nan 8.370 nan 0.000 0.460 267 I N 0.162 120.774 120.570 0.070 0.000 2.193 267 I HA -0.199 4.000 4.170 0.047 0.000 0.240 267 I C 2.388 178.537 176.117 0.055 0.000 1.084 267 I CA 0.548 61.872 61.300 0.040 0.000 1.365 267 I CB -0.097 37.920 38.000 0.029 0.000 1.064 267 I HN -0.128 nan 8.210 nan 0.000 0.410 268 V N 1.033 121.001 119.914 0.090 0.000 2.427 268 V HA -0.247 3.901 4.120 0.047 0.000 0.248 268 V C 2.352 178.507 176.094 0.102 0.000 1.051 268 V CA 1.525 63.894 62.300 0.115 0.000 1.048 268 V CB -0.536 31.369 31.823 0.137 0.000 0.666 268 V HN 0.373 nan 8.190 nan 0.000 0.456 269 L N 0.293 121.561 121.223 0.075 0.000 2.191 269 L HA -0.121 4.247 4.340 0.047 0.000 0.212 269 L C 2.541 179.429 176.870 0.031 0.000 1.103 269 L CA 1.341 56.209 54.840 0.047 0.000 0.769 269 L CB -0.655 41.425 42.059 0.036 0.000 0.908 269 L HN 0.373 nan 8.230 nan 0.000 0.438 270 A N -0.290 122.541 122.820 0.019 0.000 2.209 270 A HA -0.112 4.236 4.320 0.047 0.000 0.212 270 A C 2.231 179.784 177.584 -0.052 0.000 1.158 270 A CA 1.449 53.466 52.037 -0.033 0.000 0.742 270 A CB -0.697 18.276 19.000 -0.046 0.000 0.790 270 A HN 0.507 nan 8.150 nan 0.000 0.472 271 T N -2.376 112.207 114.554 0.048 0.000 3.118 271 T HA -0.009 4.369 4.350 0.047 0.000 0.260 271 T C 0.549 175.339 174.700 0.150 0.000 1.139 271 T CA 0.411 62.595 62.100 0.139 0.000 1.085 271 T CB -0.412 68.594 68.868 0.231 0.000 0.934 271 T HN 0.324 nan 8.240 nan 0.000 0.518 272 D N 1.303 121.755 120.400 0.088 0.000 2.401 272 D HA 0.042 4.711 4.640 0.047 0.000 0.254 272 D C 1.185 177.536 176.300 0.086 0.000 1.192 272 D CA -0.336 53.715 54.000 0.085 0.000 0.885 272 D CB 0.703 41.530 40.800 0.045 0.000 1.147 272 D HN -0.029 nan 8.370 nan 0.000 0.478 273 M N 2.669 122.349 119.600 0.134 0.000 2.358 273 M HA -0.149 4.359 4.480 0.047 0.000 0.264 273 M C 1.985 178.371 176.300 0.143 0.000 1.064 273 M CA 0.767 56.166 55.300 0.165 0.000 1.093 273 M CB -1.179 31.523 32.600 0.170 0.000 1.401 273 M HN 0.539 nan 8.290 nan 0.000 0.440 274 S N -0.153 115.604 115.700 0.096 0.000 2.474 274 S HA -0.097 4.402 4.470 0.047 0.000 0.235 274 S C 1.585 176.226 174.600 0.068 0.000 0.997 274 S CA 0.774 59.022 58.200 0.079 0.000 0.949 274 S CB -0.277 62.955 63.200 0.053 0.000 0.766 274 S HN 0.530 nan 8.310 nan 0.000 0.517 275 K N -0.322 120.108 120.400 0.050 0.000 2.374 275 K HA 0.150 4.498 4.320 0.047 0.000 0.196 275 K C 1.578 178.171 176.600 -0.013 0.000 1.023 275 K CA 0.390 56.680 56.287 0.006 0.000 1.103 275 K CB -0.092 32.391 32.500 -0.028 0.000 0.848 275 K HN 0.553 nan 8.250 nan 0.000 0.528 276 H N 1.604 120.646 119.070 -0.047 0.000 2.290 276 H HA -0.091 4.493 4.556 0.047 0.000 0.298 276 H C 1.954 177.301 175.328 0.032 0.000 1.087 276 H CA 1.888 57.923 56.048 -0.022 0.000 1.291 276 H CB 0.179 30.026 29.762 0.142 0.000 1.369 276 H HN -0.057 nan 8.280 nan 0.000 0.492 277 M N 0.437 119.996 119.600 -0.069 0.000 2.117 277 M HA -0.154 4.354 4.480 0.047 0.000 0.262 277 M C 1.810 178.044 176.300 -0.110 0.000 1.065 277 M CA 1.219 56.455 55.300 -0.108 0.000 1.114 277 M CB -0.881 31.746 32.600 0.045 0.000 1.361 277 M HN 0.396 nan 8.290 nan 0.000 0.408 278 N N 0.445 119.106 118.700 -0.065 0.000 2.270 278 N HA -0.084 4.684 4.740 0.047 0.000 0.181 278 N C 1.725 177.190 175.510 -0.075 0.000 1.016 278 N CA 0.766 53.785 53.050 -0.051 0.000 0.870 278 N CB -0.394 38.078 38.487 -0.026 0.000 0.979 278 N HN 0.193 nan 8.380 nan 0.000 0.431 279 L N 0.580 121.735 121.223 -0.112 0.000 2.056 279 L HA -0.018 4.351 4.340 0.047 0.000 0.207 279 L C 1.965 178.771 176.870 -0.105 0.000 1.078 279 L CA 1.045 55.818 54.840 -0.112 0.000 0.749 279 L CB -0.611 41.349 42.059 -0.165 0.000 0.901 279 L HN 0.087 nan 8.230 nan 0.000 0.433 280 L N -0.564 120.550 121.223 -0.182 0.000 2.093 280 L HA -0.016 4.353 4.340 0.047 0.000 0.208 280 L C 2.466 179.291 176.870 -0.075 0.000 1.085 280 L CA 1.944 56.696 54.840 -0.147 0.000 0.755 280 L CB -1.042 40.853 42.059 -0.274 0.000 0.904 280 L HN 0.237 nan 8.230 nan 0.000 0.435 281 A N -0.739 122.038 122.820 -0.072 0.000 1.902 281 A HA -0.209 4.139 4.320 0.047 0.000 0.217 281 A C 1.971 179.539 177.584 -0.026 0.000 1.181 281 A CA 1.904 53.920 52.037 -0.036 0.000 0.623 281 A CB -0.787 18.197 19.000 -0.027 0.000 0.818 281 A HN 0.509 nan 8.150 nan 0.000 0.443 282 D N -0.634 119.748 120.400 -0.030 0.000 2.178 282 D HA -0.086 4.582 4.640 0.047 0.000 0.202 282 D C 1.783 178.074 176.300 -0.016 0.000 0.974 282 D CA 0.925 54.913 54.000 -0.020 0.000 0.841 282 D CB -0.317 40.470 40.800 -0.020 0.000 0.953 282 D HN 0.346 nan 8.370 nan 0.000 0.478 283 L N 1.088 122.303 121.223 -0.014 0.000 2.093 283 L HA -0.096 4.273 4.340 0.047 0.000 0.208 283 L C 1.838 178.702 176.870 -0.010 0.000 1.085 283 L CA 1.691 56.531 54.840 -0.001 0.000 0.755 283 L CB -0.196 41.878 42.059 0.024 0.000 0.904 283 L HN -0.163 nan 8.230 nan 0.000 0.435 284 K N -1.359 119.034 120.400 -0.011 0.000 2.097 284 K HA -0.118 4.231 4.320 0.047 0.000 0.206 284 K C 1.880 178.471 176.600 -0.015 0.000 1.049 284 K CA 1.773 58.054 56.287 -0.010 0.000 0.933 284 K CB -0.289 32.209 32.500 -0.004 0.000 0.717 284 K HN 0.362 nan 8.250 nan 0.000 0.442 285 T N 1.630 116.175 114.554 -0.015 0.000 2.821 285 T HA -0.152 4.227 4.350 0.047 0.000 0.267 285 T C 1.706 176.393 174.700 -0.021 0.000 1.046 285 T CA 1.347 63.438 62.100 -0.016 0.000 1.139 285 T CB -0.081 68.779 68.868 -0.012 0.000 0.871 285 T HN 0.299 nan 8.240 nan 0.000 0.454 286 M N 0.949 120.534 119.600 -0.024 0.000 2.175 286 M HA -0.071 4.437 4.480 0.047 0.000 0.264 286 M C 2.024 178.297 176.300 -0.045 0.000 1.063 286 M CA 1.480 56.761 55.300 -0.033 0.000 1.119 286 M CB -0.267 32.314 32.600 -0.032 0.000 1.377 286 M HN 0.041 nan 8.290 nan 0.000 0.415 287 V N 1.052 120.938 119.914 -0.047 0.000 2.407 287 V HA -0.241 3.907 4.120 0.047 0.000 0.248 287 V C 2.043 178.107 176.094 -0.049 0.000 1.055 287 V CA 2.132 64.397 62.300 -0.058 0.000 1.049 287 V CB -0.891 30.899 31.823 -0.054 0.000 0.662 287 V HN 0.556 nan 8.190 nan 0.000 0.455 288 E N 0.404 120.582 120.200 -0.037 0.000 2.110 288 E HA -0.167 4.211 4.350 0.047 0.000 0.193 288 E C 1.648 178.227 176.600 -0.035 0.000 0.988 288 E CA 1.788 58.169 56.400 -0.032 0.000 0.804 288 E CB -0.107 29.579 29.700 -0.023 0.000 0.745 288 E HN 0.762 nan 8.360 nan 0.000 0.458 289 T N -0.800 113.733 114.554 -0.035 0.000 3.331 289 T HA 0.163 4.542 4.350 0.047 0.000 0.282 289 T C -0.018 174.657 174.700 -0.042 0.000 1.010 289 T CA -0.740 61.339 62.100 -0.035 0.000 0.928 289 T CB -0.160 68.691 68.868 -0.027 0.000 1.154 289 T HN 0.022 nan 8.240 nan 0.000 0.516 290 K N 1.415 121.784 120.400 -0.052 0.000 2.414 290 K HA 0.293 4.641 4.320 0.047 0.000 0.272 290 K C -0.602 175.963 176.600 -0.059 0.000 0.993 290 K CA -0.371 55.879 56.287 -0.062 0.000 0.964 290 K CB 0.668 33.120 32.500 -0.079 0.000 0.925 290 K HN 0.134 nan 8.250 nan 0.000 0.487 291 K N 2.027 122.391 120.400 -0.061 0.000 2.292 291 K HA 0.344 4.693 4.320 0.047 0.000 0.257 291 K C -0.714 175.847 176.600 -0.066 0.000 0.940 291 K CA -0.996 55.257 56.287 -0.057 0.000 0.811 291 K CB 2.022 34.492 32.500 -0.049 0.000 1.120 291 K HN 0.627 nan 8.250 nan 0.000 0.428 292 V N -1.358 118.519 119.914 -0.061 0.000 3.102 292 V HA 0.553 4.701 4.120 0.047 0.000 0.312 292 V C 0.250 176.312 176.094 -0.053 0.000 1.135 292 V CA -0.967 61.294 62.300 -0.064 0.000 1.022 292 V CB 1.434 33.218 31.823 -0.065 0.000 1.056 292 V HN 0.900 nan 8.190 nan 0.000 0.436 293 T N -0.530 113.992 114.554 -0.052 0.000 2.729 293 T HA 0.261 4.639 4.350 0.047 0.000 0.298 293 T C 1.425 176.103 174.700 -0.038 0.000 1.013 293 T CA 0.389 62.463 62.100 -0.043 0.000 0.957 293 T CB 0.702 69.544 68.868 -0.043 0.000 1.130 293 T HN 1.690 nan 8.240 nan 0.000 0.526 294 S N -0.436 115.245 115.700 -0.032 0.000 2.447 294 S HA -0.057 4.441 4.470 0.047 0.000 0.233 294 S C 1.879 176.463 174.600 -0.025 0.000 1.006 294 S CA 0.733 58.917 58.200 -0.027 0.000 0.957 294 S CB -0.787 62.399 63.200 -0.023 0.000 0.773 294 S HN 0.624 nan 8.310 nan 0.000 0.507 295 S N 0.505 116.188 115.700 -0.027 0.000 2.558 295 S HA 0.456 4.954 4.470 0.047 0.000 0.217 295 S C 1.401 175.984 174.600 -0.028 0.000 0.975 295 S CA 0.346 58.531 58.200 -0.025 0.000 0.912 295 S CB 0.136 63.321 63.200 -0.025 0.000 0.776 295 S HN 1.055 nan 8.310 nan 0.000 0.526 296 G N 1.147 109.926 108.800 -0.035 0.000 2.134 296 G HA2 -0.218 3.770 3.960 0.047 0.000 0.209 296 G HA3 -0.218 3.770 3.960 0.047 0.000 0.209 296 G C 0.009 174.875 174.900 -0.057 0.000 0.993 296 G CA -0.151 44.925 45.100 -0.040 0.000 0.669 296 G HN 0.374 nan 8.290 nan 0.000 0.519 297 V N 1.787 121.665 119.914 -0.060 0.000 2.530 297 V HA 0.465 4.613 4.120 0.047 0.000 0.282 297 V C 1.314 177.352 176.094 -0.094 0.000 1.048 297 V CA -0.480 61.775 62.300 -0.076 0.000 0.997 297 V CB 1.401 33.182 31.823 -0.069 0.000 0.987 297 V HN 0.347 nan 8.190 nan 0.000 0.477 298 L N 5.669 126.820 121.223 -0.120 0.000 2.456 298 L HA 0.270 4.638 4.340 0.047 0.000 0.272 298 L C -0.152 176.634 176.870 -0.140 0.000 1.189 298 L CA 0.164 54.924 54.840 -0.134 0.000 0.846 298 L CB 0.303 42.265 42.059 -0.161 0.000 1.111 298 L HN 0.445 nan 8.230 nan 0.000 0.475 299 L N 5.669 126.823 121.223 -0.115 0.000 2.295 299 L HA 0.466 4.834 4.340 0.047 0.000 0.281 299 L C -0.790 176.020 176.870 -0.100 0.000 1.018 299 L CA -0.224 54.554 54.840 -0.103 0.000 0.841 299 L CB 0.787 42.801 42.059 -0.075 0.000 1.218 299 L HN 0.453 nan 8.230 nan 0.000 0.424 300 L N 2.829 123.980 121.223 -0.120 0.000 2.342 300 L HA 0.354 4.723 4.340 0.047 0.000 0.276 300 L C 0.185 177.016 176.870 -0.066 0.000 0.997 300 L CA -0.311 54.473 54.840 -0.094 0.000 0.838 300 L CB 2.051 44.034 42.059 -0.126 0.000 1.224 300 L HN 0.424 nan 8.230 nan 0.000 0.416 301 D N 1.565 121.946 120.400 -0.033 0.000 2.320 301 D HA -0.044 4.625 4.640 0.047 0.000 0.228 301 D C 0.681 176.994 176.300 0.023 0.000 0.978 301 D CA 0.794 54.788 54.000 -0.010 0.000 0.905 301 D CB 0.452 41.248 40.800 -0.007 0.000 1.051 301 D HN 0.664 nan 8.370 nan 0.000 0.471 302 N N -1.059 117.660 118.700 0.032 0.000 2.434 302 N HA 0.012 4.780 4.740 0.047 0.000 0.266 302 N C 0.526 176.097 175.510 0.103 0.000 1.223 302 N CA -0.492 52.601 53.050 0.073 0.000 0.972 302 N CB -0.035 38.492 38.487 0.066 0.000 1.207 302 N HN 0.056 nan 8.380 nan 0.000 0.525 303 Y N 0.306 120.626 120.300 0.033 0.000 2.165 303 Y HA -0.219 4.360 4.550 0.048 0.000 0.286 303 Y C 2.582 178.511 175.900 0.048 0.000 1.155 303 Y CA 2.190 60.317 58.100 0.045 0.000 1.164 303 Y CB -0.594 37.886 38.460 0.033 0.000 0.978 303 Y HN 0.689 nan 8.280 nan 0.000 0.513 304 S N -0.251 115.483 115.700 0.055 0.000 2.359 304 S HA -0.213 4.285 4.470 0.047 0.000 0.224 304 S C 1.764 176.319 174.600 -0.075 0.000 1.035 304 S CA 1.988 60.179 58.200 -0.015 0.000 1.018 304 S CB -0.497 62.732 63.200 0.049 0.000 0.876 304 S HN 0.613 nan 8.310 nan 0.000 0.448 305 D N 0.533 120.909 120.400 -0.039 0.000 2.149 305 D HA 0.017 4.686 4.640 0.047 0.000 0.201 305 D C 2.340 178.630 176.300 -0.018 0.000 0.972 305 D CA 0.802 54.786 54.000 -0.027 0.000 0.835 305 D CB -0.276 40.515 40.800 -0.016 0.000 0.966 305 D HN 0.437 nan 8.370 nan 0.000 0.476 306 R N 0.125 120.609 120.500 -0.026 0.000 2.066 306 R HA -0.055 4.313 4.340 0.047 0.000 0.232 306 R C 2.269 178.578 176.300 0.015 0.000 1.131 306 R CA 0.579 56.733 56.100 0.090 0.000 0.955 306 R CB -0.309 30.063 30.300 0.120 0.000 0.851 306 R HN 0.093 nan 8.270 nan 0.000 0.432 307 I N 1.372 121.767 120.570 -0.292 0.000 2.394 307 I HA -0.247 3.951 4.170 0.047 0.000 0.251 307 I C 2.426 178.460 176.117 -0.139 0.000 1.136 307 I CA 1.420 62.523 61.300 -0.328 0.000 1.425 307 I CB -0.280 37.312 38.000 -0.679 0.000 1.079 307 I HN 0.184 nan 8.210 nan 0.000 0.425 308 Q N -0.287 119.458 119.800 -0.092 0.000 2.084 308 Q HA -0.176 4.192 4.340 0.047 0.000 0.202 308 Q C 2.171 178.194 176.000 0.040 0.000 0.978 308 Q CA 2.237 58.025 55.803 -0.025 0.000 0.844 308 Q CB -0.039 28.689 28.738 -0.016 0.000 0.898 308 Q HN 0.400 nan 8.270 nan 0.000 0.426 309 V N 1.025 120.997 119.914 0.096 0.000 2.358 309 V HA -0.259 3.889 4.120 0.047 0.000 0.246 309 V C 2.320 178.525 176.094 0.185 0.000 1.047 309 V CA 1.438 63.868 62.300 0.215 0.000 1.035 309 V CB -0.455 31.554 31.823 0.310 0.000 0.658 309 V HN 0.398 nan 8.190 nan 0.000 0.452 310 L N -0.684 120.551 121.223 0.021 0.000 2.093 310 L HA -0.224 4.144 4.340 0.047 0.000 0.208 310 L C 2.663 179.490 176.870 -0.071 0.000 1.085 310 L CA 1.547 56.309 54.840 -0.131 0.000 0.755 310 L CB -0.568 41.334 42.059 -0.261 0.000 0.904 310 L HN 0.370 nan 8.230 nan 0.000 0.435 311 Q N -0.234 119.543 119.800 -0.038 0.000 2.050 311 Q HA -0.185 4.183 4.340 0.047 0.000 0.202 311 Q C 2.057 178.052 176.000 -0.009 0.000 0.980 311 Q CA 1.454 57.240 55.803 -0.028 0.000 0.840 311 Q CB -0.102 28.619 28.738 -0.029 0.000 0.898 311 Q HN 0.497 nan 8.270 nan 0.000 0.424 312 N N 0.280 118.997 118.700 0.028 0.000 2.244 312 N HA -0.130 4.638 4.740 0.047 0.000 0.183 312 N C 1.718 177.126 175.510 -0.171 0.000 1.016 312 N CA 0.891 53.964 53.050 0.039 0.000 0.866 312 N CB -0.097 38.482 38.487 0.153 0.000 0.980 312 N HN 0.294 nan 8.380 nan 0.000 0.430 313 M N 0.774 120.253 119.600 -0.203 0.000 2.067 313 M HA -0.128 4.381 4.480 0.047 0.000 0.260 313 M C 1.774 177.845 176.300 -0.382 0.000 1.069 313 M CA 1.427 56.410 55.300 -0.529 0.000 1.117 313 M CB 0.042 32.516 32.600 -0.211 0.000 1.334 313 M HN -0.148 nan 8.290 nan 0.000 0.407 314 V N -0.220 119.573 119.914 -0.201 0.000 2.515 314 V HA -0.255 3.893 4.120 0.047 0.000 0.250 314 V C 2.332 178.344 176.094 -0.136 0.000 1.058 314 V CA 2.130 64.329 62.300 -0.167 0.000 1.064 314 V CB -1.275 30.472 31.823 -0.127 0.000 0.675 314 V HN 0.602 nan 8.190 nan 0.000 0.461 315 H N -0.344 118.608 119.070 -0.196 0.000 2.353 315 H HA -0.173 4.413 4.556 0.051 0.000 0.300 315 H C 2.249 177.460 175.328 -0.194 0.000 1.090 315 H CA 2.165 58.131 56.048 -0.137 0.000 1.327 315 H CB -0.581 29.132 29.762 -0.081 0.000 1.383 315 H HN 0.399 nan 8.280 nan 0.000 0.508 316 C N 0.332 119.354 119.300 -0.464 0.000 2.429 316 C HA -0.009 4.480 4.460 0.047 0.000 0.277 316 C C 3.118 177.992 174.990 -0.193 0.000 1.262 316 C CA 1.025 59.615 59.018 -0.714 0.000 1.733 316 C CB -1.347 25.515 27.740 -1.463 0.000 2.010 316 C HN 0.781 nan 8.230 nan 0.000 0.483 317 A N 0.285 123.013 122.820 -0.155 0.000 1.908 317 A HA -0.252 4.096 4.320 0.047 0.000 0.218 317 A C 1.869 179.409 177.584 -0.074 0.000 1.181 317 A CA 2.368 54.394 52.037 -0.019 0.000 0.627 317 A CB -0.732 18.207 19.000 -0.102 0.000 0.818 317 A HN 0.561 nan 8.150 nan 0.000 0.445 318 D N -0.359 119.970 120.400 -0.118 0.000 2.144 318 D HA -0.065 4.604 4.640 0.047 0.000 0.199 318 D C 1.067 177.414 176.300 0.079 0.000 0.984 318 D CA 0.880 54.871 54.000 -0.015 0.000 0.834 318 D CB -0.117 40.699 40.800 0.026 0.000 0.955 318 D HN 0.396 nan 8.370 nan 0.000 0.465 319 L N 0.412 121.638 121.223 0.006 0.000 2.978 319 L HA 0.202 4.570 4.340 0.047 0.000 0.239 319 L C 1.233 178.234 176.870 0.218 0.000 1.293 319 L CA -0.074 54.809 54.840 0.071 0.000 1.085 319 L CB 0.242 42.232 42.059 -0.115 0.000 1.432 319 L HN -0.002 nan 8.230 nan 0.000 0.512 320 S N -3.314 112.484 115.700 0.164 0.000 2.535 320 S HA 0.009 4.507 4.470 0.047 0.000 0.214 320 S C 1.193 175.737 174.600 -0.095 0.000 0.980 320 S CA -0.201 58.092 58.200 0.156 0.000 0.907 320 S CB -0.198 63.120 63.200 0.195 0.000 0.790 320 S HN 0.508 nan 8.310 nan 0.000 0.510 321 N N 3.101 121.728 118.700 -0.120 0.000 2.061 321 N HA -0.074 4.695 4.740 0.047 0.000 0.193 321 N C -1.332 173.979 175.510 -0.333 0.000 1.030 321 N CA 1.588 54.563 53.050 -0.126 0.000 0.856 321 N CB -0.976 37.546 38.487 0.058 0.000 1.023 321 N HN 0.427 nan 8.380 nan 0.000 0.424 322 P HA -0.057 nan 4.420 nan 0.000 0.234 322 P C 0.891 177.840 177.300 -0.584 0.000 1.167 322 P CA 1.149 63.505 63.100 -1.240 0.000 0.763 322 P CB -0.032 31.226 31.700 -0.736 0.000 0.835 323 T N -5.118 109.217 114.554 -0.366 0.000 3.086 323 T HA 0.160 4.538 4.350 0.047 0.000 0.250 323 T C 0.806 175.526 174.700 0.035 0.000 1.074 323 T CA -0.123 61.839 62.100 -0.230 0.000 0.988 323 T CB -0.249 68.340 68.868 -0.464 0.000 0.988 323 T HN -0.165 nan 8.240 nan 0.000 0.530 324 K N 2.096 122.480 120.400 -0.026 0.000 2.090 324 K HA 0.464 4.812 4.320 0.047 0.000 0.249 324 K C -2.815 173.843 176.600 0.095 0.000 0.995 324 K CA -2.795 53.501 56.287 0.014 0.000 0.914 324 K CB 0.423 32.914 32.500 -0.015 0.000 1.057 324 K HN 0.020 nan 8.250 nan 0.000 0.462 325 P HA -0.104 nan 4.420 nan 0.000 0.263 325 P C 0.934 178.293 177.300 0.098 0.000 1.175 325 P CA 0.042 63.192 63.100 0.083 0.000 0.761 325 P CB 0.367 32.110 31.700 0.072 0.000 0.794 326 L N 4.130 125.376 121.223 0.039 0.000 2.051 326 L HA -0.284 4.084 4.340 0.047 0.000 0.214 326 L C 2.321 179.146 176.870 -0.074 0.000 1.076 326 L CA 1.891 56.720 54.840 -0.018 0.000 0.758 326 L CB -1.129 40.757 42.059 -0.290 0.000 0.890 326 L HN 0.449 nan 8.230 nan 0.000 0.433 327 Q N -0.826 118.910 119.800 -0.106 0.000 2.152 327 Q HA -0.245 4.123 4.340 0.047 0.000 0.206 327 Q C 2.229 178.185 176.000 -0.073 0.000 0.985 327 Q CA 2.264 57.990 55.803 -0.128 0.000 0.863 327 Q CB -0.869 27.791 28.738 -0.129 0.000 0.904 327 Q HN 0.568 nan 8.270 nan 0.000 0.422 328 L N -0.583 120.671 121.223 0.051 0.000 2.068 328 L HA -0.106 4.262 4.340 0.047 0.000 0.204 328 L C 2.662 179.697 176.870 0.276 0.000 1.076 328 L CA 1.025 55.959 54.840 0.156 0.000 0.753 328 L CB -0.717 41.501 42.059 0.264 0.000 0.910 328 L HN 0.091 nan 8.230 nan 0.000 0.439 329 Y N 1.645 122.081 120.300 0.227 0.000 2.114 329 Y HA -0.296 4.279 4.550 0.041 0.000 0.282 329 Y C 2.675 178.735 175.900 0.267 0.000 1.165 329 Y CA 1.557 59.857 58.100 0.334 0.000 1.148 329 Y CB -0.503 38.114 38.460 0.262 0.000 0.972 329 Y HN 0.039 nan 8.280 nan 0.000 0.504 330 R N -0.202 120.336 120.500 0.063 0.000 2.120 330 R HA -0.194 4.174 4.340 0.047 0.000 0.234 330 R C 2.341 178.599 176.300 -0.070 0.000 1.123 330 R CA 1.753 57.813 56.100 -0.066 0.000 0.975 330 R CB -0.302 29.897 30.300 -0.167 0.000 0.866 330 R HN 0.539 nan 8.270 nan 0.000 0.446 331 Q N -0.847 118.847 119.800 -0.176 0.000 2.079 331 Q HA -0.171 4.197 4.340 0.047 0.000 0.200 331 Q C 1.769 177.638 176.000 -0.220 0.000 0.974 331 Q CA 1.441 57.000 55.803 -0.407 0.000 0.840 331 Q CB -0.087 28.069 28.738 -0.970 0.000 0.898 331 Q HN 0.475 nan 8.270 nan 0.000 0.430 332 W N 0.380 121.777 121.300 0.161 0.000 2.363 332 W HA -0.147 4.519 4.660 0.011 0.000 0.296 332 W C 2.382 179.001 176.519 0.166 0.000 1.212 332 W CA 1.009 58.523 57.345 0.283 0.000 1.260 332 W CB -0.181 29.520 29.460 0.401 0.000 1.131 332 W HN 0.080 nan 8.180 nan 0.000 0.530 333 T N -0.076 114.648 114.554 0.283 0.000 2.746 333 T HA -0.194 4.184 4.350 0.047 0.000 0.267 333 T C 1.096 175.768 174.700 -0.047 0.000 1.039 333 T CA 1.713 63.842 62.100 0.049 0.000 1.142 333 T CB -0.474 68.383 68.868 -0.018 0.000 0.866 333 T HN 0.031 nan 8.240 nan 0.000 0.444 334 D N 0.875 121.257 120.400 -0.030 0.000 2.117 334 D HA -0.036 4.632 4.640 0.047 0.000 0.197 334 D C 2.405 178.661 176.300 -0.075 0.000 0.987 334 D CA 0.981 54.938 54.000 -0.072 0.000 0.829 334 D CB -0.170 40.574 40.800 -0.093 0.000 0.961 334 D HN 0.321 nan 8.370 nan 0.000 0.460 335 R N -0.165 120.337 120.500 0.004 0.000 2.075 335 R HA -0.042 4.326 4.340 0.047 0.000 0.232 335 R C 2.305 178.623 176.300 0.030 0.000 1.126 335 R CA 0.467 56.612 56.100 0.075 0.000 0.963 335 R CB -0.282 30.152 30.300 0.224 0.000 0.858 335 R HN 0.116 nan 8.270 nan 0.000 0.435 336 I N 0.534 121.064 120.570 -0.067 0.000 2.315 336 I HA -0.231 3.968 4.170 0.047 0.000 0.248 336 I C 1.796 177.579 176.117 -0.558 0.000 1.117 336 I CA 1.465 62.483 61.300 -0.470 0.000 1.404 336 I CB 0.021 37.485 38.000 -0.894 0.000 1.071 336 I HN 0.113 nan 8.210 nan 0.000 0.419 337 M N -0.311 118.964 119.600 -0.542 0.000 2.132 337 M HA -0.190 4.319 4.480 0.047 0.000 0.263 337 M C 2.223 178.081 176.300 -0.737 0.000 1.065 337 M CA 1.494 56.318 55.300 -0.793 0.000 1.122 337 M CB -1.513 30.655 32.600 -0.720 0.000 1.365 337 M HN 0.374 nan 8.290 nan 0.000 0.411 338 E N 0.337 120.348 120.200 -0.315 0.000 2.085 338 E HA -0.246 4.133 4.350 0.047 0.000 0.194 338 E C 1.980 178.569 176.600 -0.018 0.000 0.994 338 E CA 1.582 57.929 56.400 -0.088 0.000 0.801 338 E CB 0.015 29.707 29.700 -0.014 0.000 0.743 338 E HN 0.589 nan 8.360 nan 0.000 0.453 339 E N -0.814 119.378 120.200 -0.013 0.000 2.047 339 E HA -0.175 4.203 4.350 0.047 0.000 0.191 339 E C 1.810 178.496 176.600 0.143 0.000 0.987 339 E CA 1.028 57.476 56.400 0.080 0.000 0.799 339 E CB -0.107 29.658 29.700 0.109 0.000 0.752 339 E HN 0.248 nan 8.360 nan 0.000 0.449 340 F N 0.079 119.911 119.950 -0.197 0.000 2.102 340 F HA -0.172 4.385 4.527 0.050 0.000 0.298 340 F C 2.051 177.851 175.800 -0.000 0.000 1.105 340 F CA 0.931 58.837 58.000 -0.156 0.000 1.239 340 F CB -0.688 38.154 39.000 -0.263 0.000 0.991 340 F HN 0.123 nan 8.300 nan 0.000 0.474 341 F N 0.151 120.177 119.950 0.127 0.000 2.171 341 F HA -0.130 4.426 4.527 0.050 0.000 0.300 341 F C 2.418 178.214 175.800 -0.006 0.000 1.090 341 F CA 0.926 58.943 58.000 0.028 0.000 1.293 341 F CB -1.211 37.785 39.000 -0.007 0.000 1.013 341 F HN -0.063 nan 8.300 nan 0.000 0.486 342 R N 0.019 120.626 120.500 0.178 0.000 2.092 342 R HA -0.172 4.197 4.340 0.047 0.000 0.231 342 R C 2.158 178.456 176.300 -0.003 0.000 1.119 342 R CA 1.194 57.340 56.100 0.076 0.000 0.970 342 R CB -0.622 29.712 30.300 0.056 0.000 0.864 342 R HN 0.410 nan 8.270 nan 0.000 0.440 343 Q N 0.103 119.869 119.800 -0.057 0.000 2.079 343 Q HA -0.108 4.260 4.340 0.047 0.000 0.200 343 Q C 1.971 177.919 176.000 -0.088 0.000 0.974 343 Q CA 1.746 57.419 55.803 -0.217 0.000 0.840 343 Q CB -0.226 28.320 28.738 -0.319 0.000 0.898 343 Q HN 0.373 nan 8.270 nan 0.000 0.430 344 G N 0.458 109.267 108.800 0.016 0.000 2.432 344 G HA2 -0.254 3.734 3.960 0.047 0.000 0.219 344 G HA3 -0.254 3.734 3.960 0.047 0.000 0.219 344 G C 0.902 175.840 174.900 0.063 0.000 1.135 344 G CA 1.009 46.148 45.100 0.064 0.000 0.767 344 G HN 0.378 nan 8.290 nan 0.000 0.550 345 D N 0.326 120.757 120.400 0.052 0.000 2.144 345 D HA -0.020 4.648 4.640 0.047 0.000 0.200 345 D C 2.684 179.023 176.300 0.065 0.000 0.978 345 D CA 0.504 54.535 54.000 0.050 0.000 0.833 345 D CB -0.175 40.650 40.800 0.041 0.000 0.961 345 D HN 0.256 nan 8.370 nan 0.000 0.470 346 R N 0.548 121.084 120.500 0.061 0.000 2.092 346 R HA -0.048 4.320 4.340 0.047 0.000 0.231 346 R C 2.149 178.569 176.300 0.201 0.000 1.119 346 R CA 0.890 57.060 56.100 0.117 0.000 0.970 346 R CB -0.071 30.276 30.300 0.078 0.000 0.864 346 R HN 0.298 nan 8.270 nan 0.000 0.440 347 E N 0.102 120.433 120.200 0.218 0.000 2.106 347 E HA -0.169 4.209 4.350 0.047 0.000 0.192 347 E C 2.069 178.740 176.600 0.117 0.000 0.984 347 E CA 0.760 57.287 56.400 0.212 0.000 0.806 347 E CB -0.010 29.808 29.700 0.197 0.000 0.750 347 E HN 0.191 nan 8.360 nan 0.000 0.458 348 R N 1.037 121.594 120.500 0.096 0.000 2.092 348 R HA -0.130 4.238 4.340 0.047 0.000 0.231 348 R C 1.771 178.109 176.300 0.064 0.000 1.119 348 R CA 1.198 57.342 56.100 0.073 0.000 0.970 348 R CB 0.106 30.450 30.300 0.073 0.000 0.864 348 R HN 0.154 nan 8.270 nan 0.000 0.440 349 E N -0.415 119.828 120.200 0.071 0.000 2.204 349 E HA -0.146 4.233 4.350 0.047 0.000 0.194 349 E C 1.669 178.301 176.600 0.054 0.000 0.989 349 E CA 0.853 57.289 56.400 0.060 0.000 0.824 349 E CB 0.192 29.931 29.700 0.066 0.000 0.756 349 E HN 0.255 nan 8.360 nan 0.000 0.477 350 R N -0.859 119.679 120.500 0.063 0.000 2.334 350 R HA 0.115 4.484 4.340 0.047 0.000 0.216 350 R C 0.918 177.233 176.300 0.024 0.000 0.905 350 R CA 0.481 56.606 56.100 0.041 0.000 1.064 350 R CB 0.815 31.139 30.300 0.040 0.000 1.046 350 R HN 0.169 nan 8.270 nan 0.000 0.508 351 G N 1.468 110.287 108.800 0.031 0.000 2.160 351 G HA2 -0.299 3.689 3.960 0.047 0.000 0.244 351 G HA3 -0.299 3.689 3.960 0.047 0.000 0.244 351 G C 0.069 174.980 174.900 0.018 0.000 1.022 351 G CA 0.172 45.285 45.100 0.022 0.000 0.741 351 G HN 0.149 nan 8.290 nan 0.000 0.508 352 M N -0.228 119.388 119.600 0.026 0.000 2.368 352 M HA 0.432 4.940 4.480 0.047 0.000 0.311 352 M C 0.657 176.976 176.300 0.033 0.000 1.168 352 M CA -0.587 54.725 55.300 0.020 0.000 1.044 352 M CB 0.960 33.571 32.600 0.018 0.000 1.506 352 M HN 0.225 nan 8.290 nan 0.000 0.475 353 E N 1.569 121.784 120.200 0.026 0.000 2.324 353 E HA 0.181 4.559 4.350 0.047 0.000 0.271 353 E C -1.141 175.487 176.600 0.046 0.000 1.028 353 E CA -0.264 56.154 56.400 0.031 0.000 0.890 353 E CB 0.556 30.269 29.700 0.021 0.000 1.004 353 E HN 0.435 nan 8.360 nan 0.000 0.431 354 I N 3.708 124.309 120.570 0.052 0.000 2.533 354 I HA -0.032 4.167 4.170 0.047 0.000 0.284 354 I C 0.687 176.835 176.117 0.051 0.000 1.109 354 I CA 0.001 61.338 61.300 0.062 0.000 1.412 354 I CB 1.039 39.078 38.000 0.066 0.000 1.396 354 I HN 0.453 nan 8.210 nan 0.000 0.543 355 S N 7.289 123.015 115.700 0.043 0.000 2.576 355 S HA 0.131 4.630 4.470 0.047 0.000 0.272 355 S C -2.136 172.482 174.600 0.030 0.000 1.352 355 S CA -0.792 57.418 58.200 0.016 0.000 1.021 355 S CB 0.072 63.250 63.200 -0.037 0.000 0.887 355 S HN 0.415 nan 8.310 nan 0.000 0.542 356 P HA 0.115 nan 4.420 nan 0.000 0.265 356 P C 0.211 177.586 177.300 0.125 0.000 1.193 356 P CA 0.455 63.596 63.100 0.068 0.000 0.765 356 P CB 0.024 31.758 31.700 0.057 0.000 0.823 357 M N -0.268 119.431 119.600 0.166 0.000 2.908 357 M HA -0.250 4.258 4.480 0.047 0.000 0.191 357 M C 0.095 176.622 176.300 0.378 0.000 0.619 357 M CA 0.604 56.057 55.300 0.255 0.000 0.709 357 M CB -2.596 30.153 32.600 0.249 0.000 2.554 357 M HN 0.348 nan 8.290 nan 0.000 0.356 358 C N -0.199 119.268 119.300 0.279 0.000 3.038 358 C HA 0.192 4.680 4.460 0.047 0.000 0.279 358 C C 0.924 176.098 174.990 0.305 0.000 1.276 358 C CA -0.219 58.982 59.018 0.306 0.000 1.697 358 C CB -0.311 27.477 27.740 0.081 0.000 2.032 358 C HN 0.446 nan 8.230 nan 0.000 0.636 359 D N 1.711 122.230 120.400 0.199 0.000 2.411 359 D HA 0.083 4.751 4.640 0.047 0.000 0.225 359 D C 1.350 177.508 176.300 -0.237 0.000 1.156 359 D CA -0.007 54.004 54.000 0.017 0.000 0.874 359 D CB 0.696 41.524 40.800 0.046 0.000 1.034 359 D HN 0.477 nan 8.370 nan 0.000 0.502 360 K N 3.332 123.316 120.400 -0.694 0.000 2.280 360 K HA -0.158 4.190 4.320 0.047 0.000 0.202 360 K C 0.564 176.718 176.600 -0.743 0.000 1.047 360 K CA 1.014 56.504 56.287 -1.329 0.000 0.942 360 K CB -0.052 31.621 32.500 -1.379 0.000 0.739 360 K HN 0.444 nan 8.250 nan 0.000 0.457 361 H N 0.526 119.443 119.070 -0.254 0.000 2.551 361 H HA 0.180 4.764 4.556 0.048 0.000 0.266 361 H C 0.078 175.355 175.328 -0.085 0.000 0.964 361 H CA 0.291 56.254 56.048 -0.141 0.000 1.180 361 H CB 0.362 30.068 29.762 -0.093 0.000 1.408 361 H HN 0.264 nan 8.280 nan 0.000 0.563 362 N N 0.766 119.473 118.700 0.012 0.000 2.687 362 N HA 0.341 5.109 4.740 0.047 0.000 0.275 362 N C -0.939 174.597 175.510 0.044 0.000 1.789 362 N CA 0.007 53.078 53.050 0.034 0.000 0.806 362 N CB 1.652 40.168 38.487 0.050 0.000 1.256 362 N HN 0.090 nan 8.380 nan 0.000 0.500 363 A N 0.096 122.940 122.820 0.040 0.000 2.350 363 A HA 0.753 5.101 4.320 0.047 0.000 0.324 363 A C -0.082 177.562 177.584 0.101 0.000 1.118 363 A CA -0.492 51.617 52.037 0.119 0.000 0.783 363 A CB 1.039 20.173 19.000 0.224 0.000 1.236 363 A HN 0.105 nan 8.150 nan 0.000 0.457 364 S N 1.815 117.577 115.700 0.103 0.000 2.158 364 S HA 0.218 4.716 4.470 0.047 0.000 0.160 364 S C 0.978 175.620 174.600 0.071 0.000 1.693 364 S CA -0.477 57.768 58.200 0.076 0.000 1.251 364 S CB 0.781 64.017 63.200 0.061 0.000 1.153 364 S HN 0.529 nan 8.310 nan 0.000 0.439 365 V N 2.047 122.010 119.914 0.082 0.000 2.282 365 V HA -0.231 3.917 4.120 0.047 0.000 0.249 365 V C 2.170 178.277 176.094 0.022 0.000 1.057 365 V CA 2.051 64.377 62.300 0.044 0.000 1.032 365 V CB -0.414 31.450 31.823 0.069 0.000 0.645 365 V HN 0.554 nan 8.190 nan 0.000 0.447 366 E N -0.105 120.143 120.200 0.081 0.000 2.072 366 E HA -0.137 4.241 4.350 0.047 0.000 0.190 366 E C 2.236 178.874 176.600 0.063 0.000 0.982 366 E CA 0.915 57.394 56.400 0.132 0.000 0.803 366 E CB -0.259 29.542 29.700 0.168 0.000 0.755 366 E HN 0.523 nan 8.360 nan 0.000 0.453 367 K N 0.252 120.687 120.400 0.057 0.000 2.097 367 K HA -0.036 4.312 4.320 0.047 0.000 0.206 367 K C 2.250 178.887 176.600 0.062 0.000 1.049 367 K CA 1.280 57.604 56.287 0.061 0.000 0.933 367 K CB -0.075 32.460 32.500 0.059 0.000 0.717 367 K HN -0.034 nan 8.250 nan 0.000 0.442 368 S N 0.895 116.618 115.700 0.037 0.000 2.383 368 S HA -0.113 4.385 4.470 0.047 0.000 0.227 368 S C 1.857 176.478 174.600 0.036 0.000 1.026 368 S CA 0.964 59.183 58.200 0.032 0.000 0.981 368 S CB -0.058 63.133 63.200 -0.014 0.000 0.818 368 S HN 0.253 nan 8.310 nan 0.000 0.472 369 Q N 0.736 120.506 119.800 -0.050 0.000 2.079 369 Q HA 0.023 4.391 4.340 0.047 0.000 0.200 369 Q C 2.432 178.479 176.000 0.078 0.000 0.974 369 Q CA 0.910 56.680 55.803 -0.054 0.000 0.840 369 Q CB -0.767 27.644 28.738 -0.545 0.000 0.898 369 Q HN 0.419 nan 8.270 nan 0.000 0.430 370 V N 0.347 120.293 119.914 0.054 0.000 2.343 370 V HA -0.198 3.950 4.120 0.047 0.000 0.247 370 V C 2.292 178.471 176.094 0.142 0.000 1.051 370 V CA 1.956 64.320 62.300 0.107 0.000 1.036 370 V CB -1.163 30.721 31.823 0.101 0.000 0.654 370 V HN 0.431 nan 8.190 nan 0.000 0.451 371 G N -0.911 108.005 108.800 0.192 0.000 2.422 371 G HA2 -0.294 3.694 3.960 0.047 0.000 0.218 371 G HA3 -0.294 3.694 3.960 0.047 0.000 0.218 371 G C 1.527 176.654 174.900 0.379 0.000 1.146 371 G CA 0.865 46.156 45.100 0.318 0.000 0.769 371 G HN 0.459 nan 8.290 nan 0.000 0.547 372 F N 1.571 121.595 119.950 0.123 0.000 2.134 372 F HA 0.007 4.560 4.527 0.043 0.000 0.299 372 F C 2.408 178.273 175.800 0.108 0.000 1.097 372 F CA 0.838 58.895 58.000 0.095 0.000 1.264 372 F CB -0.348 38.668 39.000 0.025 0.000 1.001 372 F HN 0.117 nan 8.300 nan 0.000 0.479 373 I N 0.017 120.599 120.570 0.020 0.000 2.202 373 I HA -0.284 3.914 4.170 0.047 0.000 0.242 373 I C 2.066 178.173 176.117 -0.017 0.000 1.091 373 I CA 1.571 62.828 61.300 -0.072 0.000 1.368 373 I CB -0.570 37.450 38.000 0.034 0.000 1.058 373 I HN 0.026 nan 8.210 nan 0.000 0.410 374 D N 0.046 120.429 120.400 -0.029 0.000 2.117 374 D HA -0.181 4.487 4.640 0.047 0.000 0.197 374 D C 1.942 178.082 176.300 -0.267 0.000 0.987 374 D CA 1.734 55.611 54.000 -0.205 0.000 0.829 374 D CB -0.187 40.389 40.800 -0.375 0.000 0.961 374 D HN 0.411 nan 8.370 nan 0.000 0.460 375 Y N -0.757 119.586 120.300 0.071 0.000 2.509 375 Y HA 0.131 4.710 4.550 0.047 0.000 0.270 375 Y C 1.925 177.887 175.900 0.103 0.000 1.103 375 Y CA 0.041 58.197 58.100 0.093 0.000 1.278 375 Y CB 0.721 39.243 38.460 0.104 0.000 1.087 375 Y HN -0.079 nan 8.280 nan 0.000 0.542 376 I N -2.438 118.219 120.570 0.145 0.000 3.746 376 I HA -0.015 4.184 4.170 0.047 0.000 0.262 376 I C 1.851 177.935 176.117 -0.056 0.000 1.153 376 I CA 0.537 61.852 61.300 0.025 0.000 1.395 376 I CB -0.773 37.173 38.000 -0.089 0.000 1.589 376 I HN -0.133 nan 8.210 nan 0.000 0.441 377 V N 1.312 121.081 119.914 -0.243 0.000 2.323 377 V HA -0.211 3.937 4.120 0.047 0.000 0.244 377 V C 2.543 178.706 176.094 0.115 0.000 1.041 377 V CA 1.852 64.061 62.300 -0.152 0.000 1.025 377 V CB -0.905 30.668 31.823 -0.417 0.000 0.656 377 V HN 0.449 nan 8.190 nan 0.000 0.451 378 H N 0.872 119.948 119.070 0.009 0.000 2.326 378 H HA -0.077 4.507 4.556 0.047 0.000 0.301 378 H C -0.009 175.382 175.328 0.104 0.000 1.081 378 H CA 2.126 58.216 56.048 0.070 0.000 1.334 378 H CB -0.972 28.797 29.762 0.011 0.000 1.385 378 H HN 0.307 nan 8.280 nan 0.000 0.504 379 P HA -0.164 nan 4.420 nan 0.000 0.216 379 P C 1.925 179.296 177.300 0.118 0.000 1.153 379 P CA 0.992 64.196 63.100 0.173 0.000 0.858 379 P CB -0.167 31.639 31.700 0.176 0.000 0.789 380 L N -1.817 119.478 121.223 0.119 0.000 2.005 380 L HA -0.041 4.327 4.340 0.047 0.000 0.207 380 L C 2.099 178.940 176.870 -0.048 0.000 1.072 380 L CA 1.751 56.610 54.840 0.033 0.000 0.744 380 L CB -1.487 40.570 42.059 -0.004 0.000 0.895 380 L HN -0.055 nan 8.230 nan 0.000 0.433 381 W N 0.342 121.620 121.300 -0.038 0.000 2.402 381 W HA -0.113 4.586 4.660 0.065 0.000 0.286 381 W C 2.652 179.141 176.519 -0.051 0.000 1.221 381 W CA 1.389 58.704 57.345 -0.050 0.000 1.257 381 W CB -0.065 29.308 29.460 -0.147 0.000 1.120 381 W HN 0.313 nan 8.180 nan 0.000 0.551 382 E N -0.403 119.825 120.200 0.047 0.000 2.106 382 E HA -0.182 4.196 4.350 0.047 0.000 0.192 382 E C 1.785 178.426 176.600 0.068 0.000 0.984 382 E CA 1.817 58.218 56.400 0.000 0.000 0.806 382 E CB -0.063 29.621 29.700 -0.026 0.000 0.750 382 E HN 0.107 nan 8.360 nan 0.000 0.458 383 T N 0.697 115.295 114.554 0.074 0.000 2.812 383 T HA -0.156 4.222 4.350 0.047 0.000 0.264 383 T C 1.249 175.987 174.700 0.063 0.000 1.042 383 T CA 0.982 63.116 62.100 0.056 0.000 1.140 383 T CB -0.454 68.442 68.868 0.047 0.000 0.870 383 T HN 0.432 nan 8.240 nan 0.000 0.445 384 W N 2.204 123.447 121.300 -0.094 0.000 2.358 384 W HA -0.132 4.557 4.660 0.048 0.000 0.303 384 W C 2.430 178.933 176.519 -0.028 0.000 1.208 384 W CA 1.279 58.555 57.345 -0.115 0.000 1.274 384 W CB -0.446 28.839 29.460 -0.292 0.000 1.138 384 W HN 0.298 nan 8.180 nan 0.000 0.515 385 A N 0.603 123.509 122.820 0.143 0.000 1.933 385 A HA -0.232 4.116 4.320 0.047 0.000 0.218 385 A C 1.645 179.220 177.584 -0.014 0.000 1.175 385 A CA 2.073 54.146 52.037 0.059 0.000 0.628 385 A CB -0.971 18.091 19.000 0.103 0.000 0.814 385 A HN 0.222 nan 8.150 nan 0.000 0.444 386 D N -0.585 119.816 120.400 0.002 0.000 2.144 386 D HA -0.094 4.574 4.640 0.047 0.000 0.200 386 D C 1.818 178.072 176.300 -0.077 0.000 0.978 386 D CA 0.977 54.983 54.000 0.009 0.000 0.833 386 D CB -0.309 40.490 40.800 -0.001 0.000 0.961 386 D HN 0.359 nan 8.370 nan 0.000 0.470 387 L N 0.738 121.842 121.223 -0.198 0.000 2.017 387 L HA -0.116 4.252 4.340 0.047 0.000 0.208 387 L C 1.821 178.498 176.870 -0.321 0.000 1.073 387 L CA 1.319 55.980 54.840 -0.298 0.000 0.745 387 L CB -0.144 41.628 42.059 -0.479 0.000 0.894 387 L HN 0.049 nan 8.230 nan 0.000 0.432 388 V N -2.993 116.677 119.914 -0.406 0.000 3.249 388 V HA 0.181 4.329 4.120 0.047 0.000 0.338 388 V C 0.947 176.961 176.094 -0.132 0.000 1.363 388 V CA -0.691 61.427 62.300 -0.303 0.000 1.205 388 V CB -1.495 30.084 31.823 -0.407 0.000 1.164 388 V HN 0.371 nan 8.190 nan 0.000 0.458 389 H N 4.178 123.154 119.070 -0.157 0.000 3.140 389 H HA 0.098 4.684 4.556 0.051 0.000 0.316 389 H C -1.905 173.377 175.328 -0.078 0.000 0.986 389 H CA 0.118 56.108 56.048 -0.095 0.000 1.397 389 H CB 1.765 31.480 29.762 -0.078 0.000 1.377 389 H HN 0.382 nan 8.280 nan 0.000 0.585 390 P HA 0.130 nan 4.420 nan 0.000 0.274 390 P C 0.088 177.214 177.300 -0.290 0.000 1.673 390 P CA -0.263 62.450 63.100 -0.644 0.000 1.193 390 P CB 0.392 31.727 31.700 -0.607 0.000 1.571 391 D N 1.132 121.431 120.400 -0.170 0.000 2.218 391 D HA -0.090 4.578 4.640 0.047 0.000 0.204 391 D C 1.577 177.820 176.300 -0.096 0.000 0.976 391 D CA 1.128 55.064 54.000 -0.106 0.000 0.853 391 D CB -0.218 40.544 40.800 -0.064 0.000 0.939 391 D HN 0.246 nan 8.370 nan 0.000 0.481 392 A N 0.397 123.172 122.820 -0.075 0.000 2.307 392 A HA 0.022 4.370 4.320 0.047 0.000 0.218 392 A C 1.880 179.404 177.584 -0.101 0.000 1.228 392 A CA 0.039 52.055 52.037 -0.035 0.000 0.857 392 A CB 0.056 19.174 19.000 0.197 0.000 0.897 392 A HN -0.053 nan 8.150 nan 0.000 0.495 393 Q N 1.108 120.827 119.800 -0.134 0.000 2.096 393 Q HA -0.196 4.172 4.340 0.047 0.000 0.204 393 Q C 1.120 177.050 176.000 -0.117 0.000 0.982 393 Q CA 2.333 58.061 55.803 -0.125 0.000 0.850 393 Q CB -0.220 28.434 28.738 -0.140 0.000 0.901 393 Q HN 0.628 nan 8.270 nan 0.000 0.422 394 D N -0.513 119.806 120.400 -0.135 0.000 2.144 394 D HA -0.118 4.550 4.640 0.047 0.000 0.200 394 D C 1.886 178.079 176.300 -0.179 0.000 0.978 394 D CA 1.086 55.010 54.000 -0.127 0.000 0.833 394 D CB -0.060 40.672 40.800 -0.113 0.000 0.961 394 D HN 0.376 nan 8.370 nan 0.000 0.470 395 I N 0.359 120.744 120.570 -0.309 0.000 2.252 395 I HA -0.232 3.966 4.170 0.047 0.000 0.245 395 I C 2.298 178.212 176.117 -0.338 0.000 1.102 395 I CA 0.429 61.448 61.300 -0.467 0.000 1.385 395 I CB -0.029 37.471 38.000 -0.833 0.000 1.064 395 I HN -0.019 nan 8.210 nan 0.000 0.414 396 L N 0.678 121.763 121.223 -0.229 0.000 2.093 396 L HA -0.223 4.145 4.340 0.047 0.000 0.208 396 L C 1.931 178.760 176.870 -0.068 0.000 1.085 396 L CA 1.902 56.656 54.840 -0.144 0.000 0.755 396 L CB -0.802 41.211 42.059 -0.076 0.000 0.904 396 L HN 0.187 nan 8.230 nan 0.000 0.435 397 D N -1.460 118.904 120.400 -0.060 0.000 2.117 397 D HA -0.147 4.521 4.640 0.047 0.000 0.197 397 D C 2.055 178.354 176.300 -0.002 0.000 0.987 397 D CA 1.722 55.713 54.000 -0.015 0.000 0.829 397 D CB -0.148 40.640 40.800 -0.020 0.000 0.961 397 D HN 0.297 nan 8.370 nan 0.000 0.460 398 T N 1.212 115.748 114.554 -0.030 0.000 2.777 398 T HA -0.117 4.262 4.350 0.047 0.000 0.266 398 T C 1.898 176.604 174.700 0.010 0.000 1.040 398 T CA 0.407 62.508 62.100 0.002 0.000 1.141 398 T CB -0.282 68.593 68.868 0.011 0.000 0.868 398 T HN 0.026 nan 8.240 nan 0.000 0.444 399 L N 1.556 122.749 121.223 -0.051 0.000 2.012 399 L HA -0.079 4.289 4.340 0.047 0.000 0.210 399 L C 2.223 179.144 176.870 0.084 0.000 1.073 399 L CA 1.847 56.664 54.840 -0.038 0.000 0.748 399 L CB -0.645 41.342 42.059 -0.119 0.000 0.891 399 L HN 0.258 nan 8.230 nan 0.000 0.431 400 E N -0.752 119.508 120.200 0.100 0.000 2.106 400 E HA -0.200 4.178 4.350 0.047 0.000 0.192 400 E C 1.785 178.461 176.600 0.127 0.000 0.984 400 E CA 1.166 57.642 56.400 0.125 0.000 0.806 400 E CB -0.131 29.640 29.700 0.119 0.000 0.750 400 E HN 0.537 nan 8.360 nan 0.000 0.458 401 D N 0.577 121.045 120.400 0.115 0.000 2.117 401 D HA -0.125 4.543 4.640 0.047 0.000 0.197 401 D C 1.589 178.018 176.300 0.215 0.000 0.987 401 D CA 0.840 54.921 54.000 0.135 0.000 0.829 401 D CB -0.275 40.583 40.800 0.097 0.000 0.961 401 D HN 0.082 nan 8.370 nan 0.000 0.460 402 N N 0.400 119.248 118.700 0.246 0.000 2.270 402 N HA -0.098 4.670 4.740 0.047 0.000 0.181 402 N C 1.742 177.571 175.510 0.531 0.000 1.016 402 N CA 0.332 53.633 53.050 0.417 0.000 0.870 402 N CB -0.131 38.647 38.487 0.484 0.000 0.979 402 N HN 0.127 nan 8.380 nan 0.000 0.431 403 R N 1.630 122.347 120.500 0.363 0.000 2.075 403 R HA -0.073 4.295 4.340 0.047 0.000 0.232 403 R C 1.779 178.238 176.300 0.265 0.000 1.126 403 R CA 1.154 57.438 56.100 0.307 0.000 0.963 403 R CB -0.223 30.181 30.300 0.174 0.000 0.858 403 R HN 0.379 nan 8.270 nan 0.000 0.435 404 E N -0.933 119.398 120.200 0.219 0.000 2.077 404 E HA -0.223 4.156 4.350 0.047 0.000 0.193 404 E C 1.772 178.482 176.600 0.183 0.000 0.989 404 E CA 1.427 57.925 56.400 0.163 0.000 0.800 404 E CB -0.348 29.436 29.700 0.139 0.000 0.746 404 E HN 0.438 nan 8.360 nan 0.000 0.452 405 W N -0.001 121.349 121.300 0.084 0.000 2.379 405 W HA -0.199 4.501 4.660 0.066 0.000 0.307 405 W C 1.733 178.250 176.519 -0.004 0.000 1.200 405 W CA 1.574 58.928 57.345 0.014 0.000 1.297 405 W CB -0.539 28.902 29.460 -0.031 0.000 1.140 405 W HN 0.111 nan 8.180 nan 0.000 0.507 406 Y N 0.800 121.210 120.300 0.185 0.000 2.165 406 Y HA -0.327 4.248 4.550 0.041 0.000 0.286 406 Y C 2.717 178.518 175.900 -0.164 0.000 1.155 406 Y CA 2.471 60.541 58.100 -0.051 0.000 1.164 406 Y CB -1.134 37.424 38.460 0.164 0.000 0.978 406 Y HN 0.062 nan 8.280 nan 0.000 0.513 407 Q N 0.307 120.162 119.800 0.092 0.000 2.124 407 Q HA -0.169 4.199 4.340 0.047 0.000 0.202 407 Q C 2.326 178.276 176.000 -0.084 0.000 0.977 407 Q CA 2.034 57.849 55.803 0.019 0.000 0.850 407 Q CB -0.510 28.255 28.738 0.044 0.000 0.901 407 Q HN 0.433 nan 8.270 nan 0.000 0.429 408 S N -1.351 114.246 115.700 -0.171 0.000 2.447 408 S HA -0.123 4.375 4.470 0.047 0.000 0.233 408 S C 1.809 176.226 174.600 -0.304 0.000 1.006 408 S CA 1.299 59.367 58.200 -0.220 0.000 0.957 408 S CB -0.852 62.210 63.200 -0.231 0.000 0.773 408 S HN 0.581 nan 8.310 nan 0.000 0.507 409 T N -0.451 113.842 114.554 -0.435 0.000 3.113 409 T HA 0.332 4.710 4.350 0.047 0.000 0.256 409 T C 0.566 175.152 174.700 -0.190 0.000 1.131 409 T CA -0.191 61.673 62.100 -0.393 0.000 1.074 409 T CB -0.714 67.805 68.868 -0.582 0.000 0.944 409 T HN 0.461 nan 8.240 nan 0.000 0.516 410 I N 4.033 124.527 120.570 -0.126 0.000 2.312 410 I HA 0.325 4.523 4.170 0.047 0.000 0.291 410 I C -1.630 174.455 176.117 -0.054 0.000 1.031 410 I CA -2.395 58.869 61.300 -0.059 0.000 1.293 410 I CB 0.879 38.867 38.000 -0.021 0.000 1.403 410 I HN 0.137 nan 8.210 nan 0.000 0.484 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 411 P CB 0.000 31.683 31.700 -0.028 0.000 0.726