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 2f1z_1_A DATA FIRST_RESID 64 DATA SEQUENCE SWRSEATFQF TVERFSRLSE SVLSPPCFVR NLPWKIMVMP RXXXXXXXXK DATA SEQUENCE SVGFFLQCNA ESDSTSWSCH AQAVLKIINY RDDEKSFSRR ISHLFFHKEN DATA SEQUENCE DWGFSNFMAW SEVTDPEKGF IDDDKVTFEV FVQADAPHGV AWDSKKHTGY DATA SEQUENCE VGLKNQXXTC YMNSLLQTLF FTNQLRKAVY MMPTEGDDSS KSVPLALQRV DATA SEQUENCE FYELQHSDKP VGTKKLTKSF GWETLDSFMQ HDVQELCRVL LDNVENKMKG DATA SEQUENCE TCVEGTIPKL FRGKMVSYIQ CKEVDYRSDR REDYYDIQLS IKGKKNIFES DATA SEQUENCE FVDYVAVEQL DGDNKYDAGE HGLQEAEKGV KFLTLPPVLH LQLMRFMYDP DATA SEQUENCE QTDQNIKIND RFEFPEQLPL DEFLQKTDPK DPANYILHAV LVHSGDNHGG DATA SEQUENCE HYVVYLNPKG DGKWCKFDDD VVSRCTKEEA IEHNYGGHXX XXXXXXCTNA DATA SEQUENCE YMLVYIRESK LSEVLQAVTD HDIPQQLVER LQEEKRIE 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 64 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.827 174.600 0.378 0.000 1.055 64 S CA 0.000 58.277 58.200 0.129 0.000 1.107 64 S CB 0.000 63.252 63.200 0.087 0.000 0.593 65 W N 7.013 128.366 121.300 0.089 0.000 3.430 65 W HA 0.382 5.041 4.660 -0.002 0.000 0.383 65 W C 0.725 177.337 176.519 0.156 0.000 1.129 65 W CA -1.075 56.355 57.345 0.142 0.000 1.805 65 W CB -1.548 27.967 29.460 0.092 0.000 0.966 65 W HN 0.412 nan 8.180 nan 0.000 0.797 66 R N 0.137 120.818 120.500 0.300 0.000 2.817 66 R HA 0.094 4.433 4.340 -0.002 0.000 0.264 66 R C 1.257 177.672 176.300 0.193 0.000 1.009 66 R CA 0.805 57.028 56.100 0.204 0.000 1.133 66 R CB -0.198 30.181 30.300 0.132 0.000 1.013 66 R HN 0.042 nan 8.270 nan 0.000 0.453 67 S N -0.881 114.909 115.700 0.150 0.000 2.528 67 S HA -0.028 4.441 4.470 -0.002 0.000 0.219 67 S C -0.014 174.588 174.600 0.004 0.000 0.985 67 S CA 0.298 58.565 58.200 0.111 0.000 0.914 67 S CB -0.537 62.736 63.200 0.121 0.000 0.776 67 S HN 0.808 nan 8.310 nan 0.000 0.526 68 E N -1.206 118.988 120.200 -0.010 0.000 2.421 68 E HA 0.690 5.039 4.350 -0.002 0.000 0.278 68 E C -1.106 175.499 176.600 0.008 0.000 1.141 68 E CA -1.089 55.246 56.400 -0.109 0.000 0.880 68 E CB 0.492 30.130 29.700 -0.104 0.000 1.381 68 E HN 0.455 nan 8.360 nan 0.000 0.436 69 A N 0.124 122.961 122.820 0.028 0.000 2.415 69 A HA 0.721 5.040 4.320 -0.002 0.000 0.294 69 A C -1.447 176.373 177.584 0.393 0.000 1.019 69 A CA -0.345 51.813 52.037 0.202 0.000 0.603 69 A CB 1.574 20.601 19.000 0.045 0.000 1.382 69 A HN 0.539 nan 8.150 nan 0.000 0.483 70 T N 1.047 115.830 114.554 0.382 0.000 2.912 70 T HA 0.755 5.104 4.350 -0.002 0.000 0.299 70 T C -0.993 174.009 174.700 0.503 0.000 1.052 70 T CA -0.022 62.370 62.100 0.487 0.000 0.996 70 T CB 0.817 69.889 68.868 0.342 0.000 1.070 70 T HN 1.319 nan 8.240 nan 0.000 0.465 71 F N 0.435 120.494 119.950 0.182 0.000 2.631 71 F HA 0.837 5.363 4.527 -0.002 0.000 0.308 71 F C -1.141 174.784 175.800 0.207 0.000 1.097 71 F CA -1.496 56.608 58.000 0.174 0.000 0.952 71 F CB 1.484 40.581 39.000 0.162 0.000 1.307 71 F HN 0.279 nan 8.300 nan 0.000 0.450 72 Q N 2.400 122.295 119.800 0.159 0.000 2.248 72 Q HA 0.652 4.991 4.340 -0.002 0.000 0.263 72 Q C -1.750 174.348 176.000 0.164 0.000 1.007 72 Q CA -0.727 55.130 55.803 0.089 0.000 0.877 72 Q CB 2.740 31.549 28.738 0.119 0.000 1.315 72 Q HN 0.661 nan 8.270 nan 0.000 0.454 73 F N 0.108 120.053 119.950 -0.009 0.000 2.787 73 F HA 0.452 4.978 4.527 -0.002 0.000 0.340 73 F C -1.443 174.416 175.800 0.099 0.000 1.232 73 F CA -0.394 57.614 58.000 0.014 0.000 1.051 73 F CB 1.494 40.456 39.000 -0.063 0.000 1.330 73 F HN 0.432 nan 8.300 nan 0.000 0.522 74 T N 5.796 120.122 114.554 -0.381 0.000 2.771 74 T HA 0.536 4.885 4.350 -0.002 0.000 0.281 74 T C -0.716 173.656 174.700 -0.547 0.000 0.982 74 T CA -0.562 61.331 62.100 -0.346 0.000 0.978 74 T CB 1.621 70.404 68.868 -0.142 0.000 0.930 74 T HN 0.332 nan 8.240 nan 0.000 0.447 75 V N 4.514 124.190 119.914 -0.397 0.000 2.348 75 V HA 0.232 4.351 4.120 -0.002 0.000 0.270 75 V C 0.536 176.595 176.094 -0.060 0.000 1.037 75 V CA -0.614 61.529 62.300 -0.263 0.000 0.872 75 V CB 0.482 32.233 31.823 -0.120 0.000 1.002 75 V HN 0.836 nan 8.190 nan 0.000 0.464 76 E N 3.813 124.001 120.200 -0.021 0.000 2.319 76 E HA 0.470 4.819 4.350 -0.002 0.000 0.268 76 E C 0.358 177.021 176.600 0.106 0.000 1.050 76 E CA -0.810 55.613 56.400 0.038 0.000 0.878 76 E CB 0.750 30.464 29.700 0.023 0.000 1.066 76 E HN 0.514 nan 8.360 nan 0.000 0.406 77 R N 1.653 122.226 120.500 0.122 0.000 3.146 77 R HA -0.231 4.108 4.340 -0.002 0.000 0.250 77 R C -0.379 176.053 176.300 0.220 0.000 0.912 77 R CA -0.245 55.940 56.100 0.142 0.000 0.633 77 R CB -1.161 29.201 30.300 0.103 0.000 1.180 77 R HN 0.636 nan 8.270 nan 0.000 0.464 78 F N 1.046 121.034 119.950 0.064 0.000 2.059 78 F HA -0.111 4.415 4.527 -0.002 0.000 0.289 78 F C 2.449 178.357 175.800 0.179 0.000 1.128 78 F CA 1.938 59.985 58.000 0.079 0.000 1.181 78 F CB -0.818 38.176 39.000 -0.010 0.000 1.012 78 F HN 0.431 nan 8.300 nan 0.000 0.473 79 S N 0.873 116.613 115.700 0.065 0.000 2.399 79 S HA -0.319 4.150 4.470 -0.002 0.000 0.235 79 S C 1.714 176.385 174.600 0.119 0.000 1.063 79 S CA 1.582 59.843 58.200 0.102 0.000 1.070 79 S CB -1.094 62.197 63.200 0.151 0.000 0.904 79 S HN 0.505 nan 8.310 nan 0.000 0.456 80 R N 1.094 121.647 120.500 0.088 0.000 4.263 80 R HA 0.376 4.715 4.340 -0.002 0.000 0.248 80 R C -0.733 175.604 176.300 0.062 0.000 1.796 80 R CA -0.304 55.833 56.100 0.061 0.000 1.518 80 R CB -0.339 29.997 30.300 0.059 0.000 1.342 80 R HN 0.350 nan 8.270 nan 0.000 0.706 81 L N 0.101 121.362 121.223 0.064 0.000 2.322 81 L HA 0.218 4.557 4.340 -0.002 0.000 0.279 81 L C 0.907 177.798 176.870 0.035 0.000 1.036 81 L CA 0.421 55.315 54.840 0.090 0.000 0.807 81 L CB 1.927 44.081 42.059 0.158 0.000 1.226 81 L HN 0.129 nan 8.230 nan 0.000 0.433 82 S N 1.251 116.978 115.700 0.045 0.000 2.663 82 S HA 0.285 4.754 4.470 -0.002 0.000 0.247 82 S C 0.164 174.783 174.600 0.031 0.000 1.074 82 S CA -0.028 58.177 58.200 0.009 0.000 0.955 82 S CB 0.003 63.205 63.200 0.004 0.000 0.901 82 S HN 0.712 nan 8.310 nan 0.000 0.505 83 E N 1.595 121.833 120.200 0.064 0.000 2.447 83 E HA 0.623 4.972 4.350 -0.002 0.000 0.258 83 E C -1.064 175.595 176.600 0.099 0.000 0.916 83 E CA -1.026 55.413 56.400 0.066 0.000 0.846 83 E CB 0.946 30.674 29.700 0.047 0.000 1.517 83 E HN 0.148 nan 8.360 nan 0.000 0.418 84 S N 0.137 115.883 115.700 0.076 0.000 2.489 84 S HA 0.407 4.876 4.470 -0.002 0.000 0.277 84 S C 0.229 174.879 174.600 0.083 0.000 1.230 84 S CA -0.757 57.491 58.200 0.080 0.000 1.053 84 S CB 0.670 63.888 63.200 0.031 0.000 0.955 84 S HN 0.644 nan 8.310 nan 0.000 0.488 85 V N 2.350 122.335 119.914 0.118 0.000 2.357 85 V HA 0.541 4.660 4.120 -0.002 0.000 0.284 85 V C -0.314 175.813 176.094 0.056 0.000 1.018 85 V CA -1.067 61.321 62.300 0.146 0.000 0.841 85 V CB 0.861 32.854 31.823 0.283 0.000 0.991 85 V HN 0.801 nan 8.190 nan 0.000 0.437 86 L N 4.979 126.173 121.223 -0.049 0.000 2.292 86 L HA 0.512 4.851 4.340 -0.002 0.000 0.284 86 L C 0.967 177.551 176.870 -0.477 0.000 1.065 86 L CA 0.758 55.477 54.840 -0.202 0.000 0.806 86 L CB 1.765 43.756 42.059 -0.114 0.000 1.175 86 L HN 1.137 nan 8.230 nan 0.000 0.431 87 S N 6.132 121.309 115.700 -0.871 0.000 2.645 87 S HA 0.548 5.017 4.470 -0.002 0.000 0.266 87 S C -2.462 171.897 174.600 -0.402 0.000 1.258 87 S CA -1.062 56.371 58.200 -1.279 0.000 0.990 87 S CB 1.067 63.412 63.200 -1.426 0.000 0.967 87 S HN 0.508 nan 8.310 nan 0.000 0.556 88 P HA 0.306 nan 4.420 nan 0.000 0.282 88 P C -2.549 174.813 177.300 0.103 0.000 1.262 88 P CA -1.533 61.581 63.100 0.023 0.000 0.773 88 P CB -0.088 31.677 31.700 0.109 0.000 0.879 89 P HA -0.087 nan 4.420 nan 0.000 0.263 89 P C -0.154 177.240 177.300 0.157 0.000 1.175 89 P CA 0.230 63.365 63.100 0.058 0.000 0.761 89 P CB 0.436 32.102 31.700 -0.057 0.000 0.794 90 C N 5.058 124.367 119.300 0.015 0.000 2.456 90 C HA 0.672 5.131 4.460 -0.002 0.000 0.325 90 C C -0.678 174.265 174.990 -0.079 0.000 1.217 90 C CA -0.657 58.342 59.018 -0.033 0.000 1.687 90 C CB -0.325 27.017 27.740 -0.663 0.000 2.270 90 C HN 0.433 nan 8.230 nan 0.000 0.499 91 F N 4.025 123.975 119.950 -0.002 0.000 2.443 91 F HA 0.725 5.250 4.527 -0.002 0.000 0.335 91 F C 0.147 176.008 175.800 0.101 0.000 1.104 91 F CA -0.428 57.639 58.000 0.113 0.000 1.013 91 F CB 1.976 41.045 39.000 0.114 0.000 1.136 91 F HN 0.388 nan 8.300 nan 0.000 0.470 92 V N 3.839 123.972 119.914 0.365 0.000 2.711 92 V HA 0.428 4.547 4.120 -0.002 0.000 0.304 92 V C -0.079 176.274 176.094 0.432 0.000 1.097 92 V CA -1.344 61.076 62.300 0.200 0.000 0.906 92 V CB 1.862 33.464 31.823 -0.369 0.000 1.015 92 V HN 0.703 nan 8.190 nan 0.000 0.427 93 R N 2.597 123.322 120.500 0.375 0.000 4.000 93 R HA -0.205 4.134 4.340 -0.002 0.000 0.362 93 R C 0.576 177.047 176.300 0.285 0.000 1.183 93 R CA 1.082 57.423 56.100 0.402 0.000 1.011 93 R CB -2.001 28.546 30.300 0.413 0.000 1.501 93 R HN 1.238 nan 8.270 nan 0.000 0.553 94 N N -0.860 118.064 118.700 0.374 0.000 2.862 94 N HA -0.163 4.576 4.740 -0.002 0.000 0.246 94 N C -1.288 174.377 175.510 0.258 0.000 1.111 94 N CA 1.164 54.417 53.050 0.339 0.000 0.688 94 N CB -0.614 37.826 38.487 -0.079 0.000 1.018 94 N HN 0.427 nan 8.380 nan 0.000 0.556 95 L N -0.038 121.331 121.223 0.242 0.000 2.431 95 L HA 0.587 4.926 4.340 -0.002 0.000 0.266 95 L C -2.222 174.315 176.870 -0.554 0.000 0.978 95 L CA -1.762 52.978 54.840 -0.166 0.000 0.822 95 L CB 2.446 44.342 42.059 -0.272 0.000 1.310 95 L HN -0.085 nan 8.230 nan 0.000 0.409 96 P HA 0.038 nan 4.420 nan 0.000 0.260 96 P C -1.315 175.602 177.300 -0.639 0.000 1.651 96 P CA -0.213 62.288 63.100 -0.999 0.000 1.139 96 P CB -0.352 30.910 31.700 -0.729 0.000 1.756 97 W N 4.599 125.603 121.300 -0.493 0.000 2.387 97 W HA 0.314 4.972 4.660 -0.002 0.000 0.310 97 W C 0.723 177.174 176.519 -0.113 0.000 1.181 97 W CA -0.310 56.847 57.345 -0.314 0.000 1.333 97 W CB 0.735 29.973 29.460 -0.370 0.000 1.286 97 W HN 0.143 nan 8.180 nan 0.000 0.455 98 K N 3.209 123.696 120.400 0.145 0.000 2.185 98 K HA 0.718 5.037 4.320 -0.002 0.000 0.240 98 K C -0.438 176.284 176.600 0.203 0.000 0.983 98 K CA -1.095 55.307 56.287 0.192 0.000 0.873 98 K CB 2.021 34.512 32.500 -0.015 0.000 1.118 98 K HN 0.256 nan 8.250 nan 0.000 0.441 99 I N 1.562 122.152 120.570 0.034 0.000 2.525 99 I HA 0.366 4.535 4.170 -0.002 0.000 0.301 99 I C -0.331 175.766 176.117 -0.034 0.000 0.992 99 I CA -0.754 60.557 61.300 0.018 0.000 1.162 99 I CB 1.402 39.385 38.000 -0.027 0.000 1.332 99 I HN 0.344 nan 8.210 nan 0.000 0.458 100 M N 5.244 124.924 119.600 0.134 0.000 2.395 100 M HA 0.569 5.048 4.480 -0.002 0.000 0.307 100 M C -1.483 174.947 176.300 0.216 0.000 1.091 100 M CA -0.789 54.594 55.300 0.138 0.000 0.919 100 M CB 2.698 35.395 32.600 0.162 0.000 1.662 100 M HN 0.186 nan 8.290 nan 0.000 0.440 101 V N 4.458 124.435 119.914 0.106 0.000 2.612 101 V HA 0.669 4.788 4.120 -0.002 0.000 0.301 101 V C -0.739 175.475 176.094 0.199 0.000 1.059 101 V CA -0.622 61.715 62.300 0.061 0.000 0.886 101 V CB 1.860 33.463 31.823 -0.367 0.000 1.007 101 V HN 1.001 nan 8.190 nan 0.000 0.426 102 M N 4.942 124.725 119.600 0.305 0.000 2.365 102 M HA 0.750 5.229 4.480 -0.002 0.000 0.287 102 M C -3.247 173.267 176.300 0.356 0.000 1.154 102 M CA -1.463 54.005 55.300 0.281 0.000 0.941 102 M CB 3.075 35.779 32.600 0.174 0.000 1.704 102 M HN 0.338 nan 8.290 nan 0.000 0.479 103 P HA 0.579 nan 4.420 nan 0.000 0.276 103 P C -1.206 176.195 177.300 0.169 0.000 1.261 103 P CA -0.288 62.997 63.100 0.308 0.000 0.800 103 P CB 1.153 32.911 31.700 0.097 0.000 1.066 114 S N 1.278 117.099 115.700 0.201 0.000 2.697 114 S HA 0.680 5.149 4.470 -0.002 0.000 0.289 114 S C -1.599 173.347 174.600 0.575 0.000 1.149 114 S CA -0.601 57.820 58.200 0.368 0.000 0.850 114 S CB 1.763 65.114 63.200 0.253 0.000 1.151 114 S HN 0.265 nan 8.310 nan 0.000 0.491 115 V N 2.634 122.867 119.914 0.532 0.000 2.347 115 V HA 0.595 4.714 4.120 -0.002 0.000 0.280 115 V C 1.070 177.467 176.094 0.504 0.000 1.021 115 V CA -0.400 62.237 62.300 0.562 0.000 0.847 115 V CB 0.608 32.682 31.823 0.419 0.000 0.990 115 V HN 0.942 nan 8.190 nan 0.000 0.444 116 G N 3.254 112.356 108.800 0.503 0.000 2.539 116 G HA2 0.523 4.482 3.960 -0.002 0.000 0.258 116 G HA3 0.523 4.482 3.960 -0.002 0.000 0.258 116 G C -1.152 174.020 174.900 0.453 0.000 1.202 116 G CA 0.008 45.416 45.100 0.513 0.000 0.851 116 G HN 0.491 nan 8.290 nan 0.000 0.556 117 F N 1.030 120.949 119.950 -0.052 0.000 2.911 117 F HA 0.533 5.059 4.527 -0.002 0.000 0.349 117 F C -1.865 173.642 175.800 -0.488 0.000 1.222 117 F CA -1.946 55.895 58.000 -0.266 0.000 1.164 117 F CB 0.677 39.145 39.000 -0.888 0.000 1.454 117 F HN 0.361 nan 8.300 nan 0.000 0.616 118 F N 4.752 124.717 119.950 0.025 0.000 2.675 118 F HA 0.750 5.276 4.527 -0.002 0.000 0.324 118 F C -1.244 174.522 175.800 -0.057 0.000 1.106 118 F CA -1.293 56.678 58.000 -0.049 0.000 0.970 118 F CB 1.384 40.412 39.000 0.047 0.000 1.385 118 F HN 0.210 nan 8.300 nan 0.000 0.489 119 L N 1.606 123.004 121.223 0.292 0.000 2.356 119 L HA 0.548 4.887 4.340 -0.002 0.000 0.277 119 L C -0.774 176.259 176.870 0.272 0.000 0.996 119 L CA -0.423 54.569 54.840 0.254 0.000 0.822 119 L CB 1.559 43.784 42.059 0.277 0.000 1.256 119 L HN 0.712 nan 8.230 nan 0.000 0.413 120 Q N 3.681 123.571 119.800 0.150 0.000 2.226 120 Q HA 0.596 4.935 4.340 -0.002 0.000 0.256 120 Q C -1.489 174.414 176.000 -0.162 0.000 0.962 120 Q CA -0.528 55.304 55.803 0.049 0.000 0.887 120 Q CB 1.681 30.427 28.738 0.014 0.000 1.282 120 Q HN 0.839 nan 8.270 nan 0.000 0.449 121 C N 4.690 123.821 119.300 -0.281 0.000 2.571 121 C HA 0.417 4.876 4.460 -0.002 0.000 0.343 121 C C -0.381 174.334 174.990 -0.459 0.000 1.082 121 C CA -0.315 58.303 59.018 -0.665 0.000 1.339 121 C CB -0.842 26.161 27.740 -1.229 0.000 1.893 121 C HN 1.154 nan 8.230 nan 0.000 0.445 122 N N 3.064 121.415 118.700 -0.582 0.000 2.710 122 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 122 N C 0.896 176.166 175.510 -0.399 0.000 1.059 122 N CA 1.172 53.867 53.050 -0.592 0.000 0.720 122 N CB -0.634 37.284 38.487 -0.949 0.000 0.983 122 N HN 0.939 nan 8.380 nan 0.000 0.544 123 A N -0.239 122.463 122.820 -0.197 0.000 2.015 123 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 123 A C 1.759 179.297 177.584 -0.077 0.000 1.163 123 A CA 1.490 53.494 52.037 -0.055 0.000 0.646 123 A CB -0.192 18.793 19.000 -0.025 0.000 0.806 123 A HN 0.710 nan 8.150 nan 0.000 0.448 124 E N 0.246 120.366 120.200 -0.135 0.000 2.427 124 E HA 0.023 4.372 4.350 -0.002 0.000 0.196 124 E C 0.689 177.213 176.600 -0.126 0.000 1.028 124 E CA 0.237 56.573 56.400 -0.107 0.000 0.864 124 E CB -0.038 29.603 29.700 -0.100 0.000 0.813 124 E HN 0.413 nan 8.360 nan 0.000 0.514 125 S N 0.941 116.514 115.700 -0.211 0.000 2.564 125 S HA -0.038 4.431 4.470 -0.002 0.000 0.278 125 S C 0.726 175.240 174.600 -0.144 0.000 1.333 125 S CA -0.513 57.545 58.200 -0.237 0.000 1.048 125 S CB 0.910 63.836 63.200 -0.456 0.000 0.900 125 S HN 0.039 nan 8.310 nan 0.000 0.505 126 D N 2.437 122.777 120.400 -0.100 0.000 2.085 126 D HA -0.050 4.589 4.640 -0.002 0.000 0.199 126 D C 0.915 177.196 176.300 -0.031 0.000 0.981 126 D CA 0.811 54.784 54.000 -0.044 0.000 0.834 126 D CB -0.422 40.357 40.800 -0.036 0.000 0.992 126 D HN 0.663 nan 8.370 nan 0.000 0.457 127 S N -0.412 115.256 115.700 -0.054 0.000 2.777 127 S HA -0.161 4.308 4.470 -0.002 0.000 0.333 127 S C 1.224 175.863 174.600 0.065 0.000 1.226 127 S CA 1.283 59.483 58.200 0.000 0.000 1.011 127 S CB 0.467 63.662 63.200 -0.009 0.000 0.697 127 S HN 0.402 nan 8.310 nan 0.000 0.481 128 T N -0.267 114.261 114.554 -0.043 0.000 3.040 128 T HA 0.276 4.625 4.350 -0.002 0.000 0.266 128 T C 0.364 174.982 174.700 -0.137 0.000 1.005 128 T CA 0.263 62.120 62.100 -0.405 0.000 0.906 128 T CB -0.155 68.472 68.868 -0.401 0.000 1.082 128 T HN 0.740 nan 8.240 nan 0.000 0.531 129 S N 2.284 118.039 115.700 0.092 0.000 2.468 129 S HA 0.619 5.088 4.470 -0.002 0.000 0.190 129 S C -0.557 174.191 174.600 0.247 0.000 1.445 129 S CA -1.049 57.210 58.200 0.099 0.000 1.084 129 S CB -0.747 62.495 63.200 0.070 0.000 1.175 129 S HN 0.693 nan 8.310 nan 0.000 0.484 130 W N 0.209 121.523 121.300 0.022 0.000 3.298 130 W HA 0.670 5.329 4.660 -0.002 0.000 0.302 130 W C -1.824 174.738 176.519 0.071 0.000 1.255 130 W CA -0.775 56.596 57.345 0.043 0.000 1.196 130 W CB 0.452 29.922 29.460 0.017 0.000 1.364 130 W HN 0.758 nan 8.180 nan 0.000 0.566 131 S N 1.120 116.847 115.700 0.045 0.000 2.556 131 S HA 0.616 5.085 4.470 -0.002 0.000 0.280 131 S C -1.775 172.869 174.600 0.075 0.000 1.141 131 S CA -0.574 57.490 58.200 -0.225 0.000 0.883 131 S CB 1.398 64.366 63.200 -0.388 0.000 1.103 131 S HN 1.071 nan 8.310 nan 0.000 0.453 132 C N 3.930 123.282 119.300 0.086 0.000 2.686 132 C HA 0.751 5.210 4.460 -0.002 0.000 0.318 132 C C -0.776 174.373 174.990 0.264 0.000 1.160 132 C CA -0.203 58.962 59.018 0.246 0.000 1.396 132 C CB 1.074 29.034 27.740 0.367 0.000 1.924 132 C HN 1.108 nan 8.230 nan 0.000 0.471 133 H N 2.448 121.617 119.070 0.166 0.000 2.544 133 H HA 0.867 5.422 4.556 -0.002 0.000 0.342 133 H C -0.389 175.083 175.328 0.240 0.000 1.185 133 H CA 0.534 56.662 56.048 0.133 0.000 1.264 133 H CB 2.036 31.802 29.762 0.007 0.000 1.607 133 H HN 1.065 nan 8.280 nan 0.000 0.550 134 A N 3.394 126.457 122.820 0.405 0.000 2.581 134 A HA 0.280 4.599 4.320 -0.002 0.000 0.294 134 A C -1.209 176.515 177.584 0.233 0.000 1.035 134 A CA -0.811 51.417 52.037 0.319 0.000 0.684 134 A CB 1.551 20.673 19.000 0.202 0.000 1.282 134 A HN 0.622 nan 8.150 nan 0.000 0.417 135 Q N -0.242 119.624 119.800 0.110 0.000 2.169 135 Q HA 0.829 5.168 4.340 -0.002 0.000 0.234 135 Q C -0.165 175.840 176.000 0.008 0.000 0.980 135 Q CA 0.146 55.999 55.803 0.084 0.000 0.941 135 Q CB 2.043 30.808 28.738 0.045 0.000 1.199 135 Q HN 1.812 nan 8.270 nan 0.000 0.496 136 A N -0.247 122.601 122.820 0.048 0.000 2.569 136 A HA 0.476 4.795 4.320 -0.002 0.000 0.292 136 A C -1.720 175.936 177.584 0.119 0.000 1.032 136 A CA -0.516 51.544 52.037 0.039 0.000 0.669 136 A CB 0.999 20.057 19.000 0.097 0.000 1.290 136 A HN 0.281 nan 8.150 nan 0.000 0.422 137 V N 1.867 121.873 119.914 0.152 0.000 2.380 137 V HA 0.298 4.417 4.120 -0.002 0.000 0.268 137 V C -0.877 175.311 176.094 0.157 0.000 1.008 137 V CA -0.172 62.240 62.300 0.187 0.000 0.823 137 V CB 0.701 32.690 31.823 0.276 0.000 1.053 137 V HN 0.660 nan 8.190 nan 0.000 0.446 138 L N 4.434 125.691 121.223 0.057 0.000 2.485 138 L HA 0.303 4.642 4.340 -0.002 0.000 0.279 138 L C 0.440 177.508 176.870 0.330 0.000 1.124 138 L CA 0.926 55.722 54.840 -0.074 0.000 0.888 138 L CB 0.049 41.654 42.059 -0.758 0.000 1.217 138 L HN 0.504 nan 8.230 nan 0.000 0.464 139 K N 4.662 125.305 120.400 0.406 0.000 2.292 139 K HA 0.556 4.875 4.320 -0.002 0.000 0.257 139 K C -0.975 175.735 176.600 0.183 0.000 0.940 139 K CA -0.591 55.879 56.287 0.305 0.000 0.811 139 K CB 1.167 33.783 32.500 0.194 0.000 1.120 139 K HN 0.433 nan 8.250 nan 0.000 0.428 140 I N 6.235 126.827 120.570 0.037 0.000 2.330 140 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 140 I C 0.189 176.224 176.117 -0.137 0.000 1.001 140 I CA -0.843 60.281 61.300 -0.293 0.000 1.193 140 I CB 1.251 38.929 38.000 -0.537 0.000 1.345 140 I HN 0.539 nan 8.210 nan 0.000 0.461 141 I N 6.298 126.822 120.570 -0.076 0.000 2.634 141 I HA 0.047 4.215 4.170 -0.002 0.000 0.284 141 I C 0.659 176.856 176.117 0.133 0.000 1.124 141 I CA 0.068 61.424 61.300 0.094 0.000 1.417 141 I CB 0.371 38.471 38.000 0.168 0.000 1.396 141 I HN 0.617 nan 8.210 nan 0.000 0.571 142 N N 5.834 124.637 118.700 0.171 0.000 2.457 142 N HA 0.164 4.903 4.740 -0.002 0.000 0.250 142 N C 0.226 175.773 175.510 0.063 0.000 0.982 142 N CA -0.469 52.573 53.050 -0.013 0.000 0.941 142 N CB 0.654 39.094 38.487 -0.079 0.000 1.120 142 N HN 0.560 nan 8.380 nan 0.000 0.505 143 Y N 2.142 122.404 120.300 -0.064 0.000 2.665 143 Y HA -0.005 4.544 4.550 -0.002 0.000 0.320 143 Y C 1.750 177.602 175.900 -0.080 0.000 1.204 143 Y CA -0.013 58.049 58.100 -0.063 0.000 1.315 143 Y CB 0.250 38.672 38.460 -0.062 0.000 1.033 143 Y HN 0.443 nan 8.280 nan 0.000 0.509 144 R N -0.350 120.156 120.500 0.009 0.000 2.369 144 R HA 0.099 4.438 4.340 -0.002 0.000 0.210 144 R C -0.643 175.637 176.300 -0.033 0.000 0.881 144 R CA 0.270 56.347 56.100 -0.038 0.000 1.031 144 R CB 0.798 31.030 30.300 -0.113 0.000 1.184 144 R HN 0.144 nan 8.270 nan 0.000 0.581 145 D N -0.223 120.162 120.400 -0.025 0.000 2.474 145 D HA -0.063 4.576 4.640 -0.002 0.000 0.199 145 D C -0.332 175.977 176.300 0.014 0.000 1.151 145 D CA -0.259 53.736 54.000 -0.009 0.000 0.785 145 D CB 0.880 41.663 40.800 -0.029 0.000 2.567 145 D HN 0.021 nan 8.370 nan 0.000 0.491 146 D N 2.281 122.702 120.400 0.034 0.000 2.149 146 D HA -0.208 4.431 4.640 -0.002 0.000 0.198 146 D C 1.288 177.622 176.300 0.057 0.000 0.990 146 D CA 1.027 55.059 54.000 0.054 0.000 0.839 146 D CB 0.167 40.994 40.800 0.046 0.000 0.948 146 D HN 0.318 nan 8.370 nan 0.000 0.460 147 E N 0.077 120.300 120.200 0.038 0.000 2.516 147 E HA -0.067 4.282 4.350 -0.002 0.000 0.199 147 E C 1.402 178.032 176.600 0.050 0.000 1.069 147 E CA 0.574 56.998 56.400 0.041 0.000 0.876 147 E CB -0.181 29.534 29.700 0.025 0.000 0.843 147 E HN 0.440 nan 8.360 nan 0.000 0.530 148 K N -0.640 119.787 120.400 0.045 0.000 2.358 148 K HA 0.206 4.525 4.320 -0.002 0.000 0.197 148 K C -0.057 176.637 176.600 0.156 0.000 1.025 148 K CA -0.038 56.273 56.287 0.041 0.000 1.104 148 K CB 0.390 32.857 32.500 -0.055 0.000 0.855 148 K HN -0.063 nan 8.250 nan 0.000 0.531 149 S N 0.811 116.629 115.700 0.197 0.000 2.573 149 S HA 0.061 4.530 4.470 -0.002 0.000 0.277 149 S C -0.622 174.167 174.600 0.315 0.000 1.346 149 S CA -0.225 58.165 58.200 0.317 0.000 1.034 149 S CB 0.301 63.617 63.200 0.193 0.000 0.879 149 S HN 0.191 nan 8.310 nan 0.000 0.528 150 F N 3.180 123.132 119.950 0.004 0.000 2.402 150 F HA 0.531 5.057 4.527 -0.002 0.000 0.355 150 F C 0.193 175.947 175.800 -0.077 0.000 1.123 150 F CA -0.949 56.983 58.000 -0.114 0.000 1.021 150 F CB 0.525 39.345 39.000 -0.300 0.000 1.160 150 F HN 0.558 nan 8.300 nan 0.000 0.451 151 S N 6.135 121.698 115.700 -0.229 0.000 2.627 151 S HA 0.881 5.350 4.470 -0.002 0.000 0.283 151 S C -0.781 173.637 174.600 -0.303 0.000 1.127 151 S CA -1.114 57.008 58.200 -0.129 0.000 0.863 151 S CB 2.894 66.137 63.200 0.071 0.000 1.121 151 S HN 0.691 nan 8.310 nan 0.000 0.479 152 R N -0.182 120.252 120.500 -0.109 0.000 2.922 152 R HA 0.706 5.045 4.340 -0.002 0.000 0.256 152 R C -0.941 175.407 176.300 0.081 0.000 1.138 152 R CA -1.192 54.844 56.100 -0.107 0.000 0.995 152 R CB 0.946 31.091 30.300 -0.259 0.000 1.226 152 R HN 0.769 nan 8.270 nan 0.000 0.481 153 R N 1.434 122.017 120.500 0.139 0.000 2.637 153 R HA 0.602 4.941 4.340 -0.002 0.000 0.291 153 R C -0.752 175.690 176.300 0.237 0.000 0.963 153 R CA -0.789 55.414 56.100 0.172 0.000 0.901 153 R CB 0.418 30.801 30.300 0.139 0.000 1.160 153 R HN 0.718 nan 8.270 nan 0.000 0.457 154 I N -2.133 118.570 120.570 0.222 0.000 2.692 154 I HA 0.578 4.747 4.170 -0.002 0.000 0.293 154 I C -1.083 175.154 176.117 0.199 0.000 1.200 154 I CA -0.674 60.780 61.300 0.258 0.000 1.036 154 I CB 2.720 40.933 38.000 0.356 0.000 1.258 154 I HN 0.616 nan 8.210 nan 0.000 0.421 155 S N 4.502 120.281 115.700 0.131 0.000 2.521 155 S HA 0.660 5.129 4.470 -0.002 0.000 0.295 155 S C -1.213 173.283 174.600 -0.172 0.000 1.098 155 S CA -0.221 58.014 58.200 0.057 0.000 0.999 155 S CB 1.001 64.264 63.200 0.105 0.000 1.034 155 S HN 0.974 nan 8.310 nan 0.000 0.483 156 H N 3.037 121.767 119.070 -0.568 0.000 3.024 156 H HA 0.338 4.893 4.556 -0.002 0.000 0.324 156 H C -2.052 172.605 175.328 -1.117 0.000 1.347 156 H CA -0.819 54.616 56.048 -1.023 0.000 1.182 156 H CB 1.117 30.012 29.762 -1.444 0.000 1.889 156 H HN 0.529 nan 8.280 nan 0.000 0.528 157 L N 4.488 124.898 121.223 -1.356 0.000 2.272 157 L HA 0.397 4.736 4.340 -0.002 0.000 0.289 157 L C -1.402 174.689 176.870 -1.297 0.000 1.032 157 L CA -0.114 54.112 54.840 -1.024 0.000 0.810 157 L CB -0.096 41.559 42.059 -0.673 0.000 1.205 157 L HN 0.452 nan 8.230 nan 0.000 0.422 158 F N 6.454 126.057 119.950 -0.579 0.000 2.422 158 F HA 0.661 5.187 4.527 -0.002 0.000 0.333 158 F C 0.101 175.711 175.800 -0.318 0.000 1.095 158 F CA -0.399 57.388 58.000 -0.355 0.000 1.038 158 F CB 1.467 40.355 39.000 -0.187 0.000 1.156 158 F HN 0.447 nan 8.300 nan 0.000 0.483 159 F N 0.469 120.074 119.950 -0.576 0.000 2.686 159 F HA 0.173 4.699 4.527 -0.002 0.000 0.315 159 F C 0.614 176.231 175.800 -0.304 0.000 1.088 159 F CA -1.349 56.024 58.000 -1.044 0.000 1.034 159 F CB 0.426 38.937 39.000 -0.816 0.000 1.280 159 F HN 0.654 nan 8.300 nan 0.000 0.463 160 H N 2.211 121.186 119.070 -0.157 0.000 2.007 160 H HA -0.317 4.238 4.556 -0.002 0.000 0.209 160 H C 0.992 176.142 175.328 -0.297 0.000 1.148 160 H CA 2.656 58.723 56.048 0.032 0.000 1.527 160 H CB -1.098 28.762 29.762 0.164 0.000 1.837 160 H HN 0.851 nan 8.280 nan 0.000 0.772 161 K N 1.058 120.497 120.400 -1.602 0.000 2.242 161 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 161 K C 0.535 176.698 176.600 -0.728 0.000 1.045 161 K CA 1.655 57.282 56.287 -1.100 0.000 0.930 161 K CB 0.013 31.790 32.500 -1.205 0.000 0.726 161 K HN 0.588 nan 8.250 nan 0.000 0.462 162 E N 0.447 120.148 120.200 -0.831 0.000 4.139 162 E HA 0.020 4.369 4.350 -0.002 0.000 0.227 162 E C -0.697 175.926 176.600 0.038 0.000 1.187 162 E CA -0.081 56.171 56.400 -0.246 0.000 1.324 162 E CB 0.541 30.200 29.700 -0.068 0.000 1.207 162 E HN 0.351 nan 8.360 nan 0.000 0.422 163 N N 0.472 119.235 118.700 0.106 0.000 2.449 163 N HA -0.069 4.670 4.740 -0.002 0.000 0.191 163 N C -0.209 175.583 175.510 0.470 0.000 1.161 163 N CA 0.142 53.401 53.050 0.347 0.000 0.863 163 N CB 0.342 38.987 38.487 0.263 0.000 0.980 163 N HN 0.076 nan 8.380 nan 0.000 0.458 164 D N -1.287 119.410 120.400 0.496 0.000 2.934 164 D HA 0.313 4.952 4.640 -0.002 0.000 0.230 164 D C -1.795 174.910 176.300 0.675 0.000 1.204 164 D CA -0.739 53.574 54.000 0.521 0.000 0.873 164 D CB 1.115 42.036 40.800 0.201 0.000 1.645 164 D HN 0.189 nan 8.370 nan 0.000 0.502 165 W N 3.577 125.183 121.300 0.510 0.000 3.062 165 W HA 0.575 5.234 4.660 -0.002 0.000 0.336 165 W C -0.324 176.382 176.519 0.312 0.000 1.224 165 W CA 0.009 57.509 57.345 0.258 0.000 1.159 165 W CB 1.967 31.439 29.460 0.021 0.000 1.454 165 W HN 0.774 nan 8.180 nan 0.000 0.569 166 G N 0.851 109.442 108.800 -0.349 0.000 2.480 166 G HA2 0.166 4.125 3.960 -0.002 0.000 0.109 166 G HA3 0.166 4.125 3.960 -0.002 0.000 0.109 166 G C -2.237 172.185 174.900 -0.796 0.000 1.172 166 G CA -0.755 44.090 45.100 -0.425 0.000 1.091 166 G HN 0.333 nan 8.290 nan 0.000 0.464 167 F N 0.273 119.585 119.950 -1.063 0.000 2.581 167 F HA 0.673 5.199 4.527 -0.002 0.000 0.311 167 F C 1.070 176.481 175.800 -0.648 0.000 1.113 167 F CA -0.237 57.404 58.000 -0.598 0.000 0.935 167 F CB 2.678 41.627 39.000 -0.084 0.000 1.232 167 F HN 0.336 nan 8.300 nan 0.000 0.445 168 S N 1.008 116.704 115.700 -0.007 0.000 2.421 168 S HA -0.067 4.402 4.470 -0.002 0.000 0.224 168 S C 0.789 175.547 174.600 0.263 0.000 1.035 168 S CA 0.650 58.992 58.200 0.237 0.000 0.953 168 S CB -0.152 63.177 63.200 0.215 0.000 0.810 168 S HN 0.553 nan 8.310 nan 0.000 0.497 169 N N 0.781 119.642 118.700 0.268 0.000 3.040 169 N HA 0.268 5.007 4.740 -0.002 0.000 0.305 169 N C 0.072 175.737 175.510 0.259 0.000 1.611 169 N CA -0.278 52.923 53.050 0.251 0.000 1.049 169 N CB -0.275 38.325 38.487 0.188 0.000 1.342 169 N HN 0.103 nan 8.380 nan 0.000 0.497 170 F N 1.274 121.300 119.950 0.126 0.000 2.293 170 F HA 0.267 4.793 4.527 -0.002 0.000 0.300 170 F C 0.531 176.308 175.800 -0.039 0.000 1.086 170 F CA 0.956 58.931 58.000 -0.041 0.000 1.375 170 F CB 0.166 39.219 39.000 0.088 0.000 1.045 170 F HN 0.318 nan 8.300 nan 0.000 0.516 171 M N -1.139 118.468 119.600 0.012 0.000 2.755 171 M HA 0.419 4.898 4.480 -0.002 0.000 0.276 171 M C -1.652 174.706 176.300 0.097 0.000 1.129 171 M CA -0.600 54.683 55.300 -0.028 0.000 0.832 171 M CB 1.550 34.088 32.600 -0.102 0.000 1.700 171 M HN -0.208 nan 8.290 nan 0.000 0.518 172 A N 2.866 125.726 122.820 0.066 0.000 2.395 172 A HA 0.144 4.463 4.320 -0.002 0.000 0.286 172 A C 0.545 178.238 177.584 0.182 0.000 1.193 172 A CA -0.290 51.820 52.037 0.122 0.000 0.852 172 A CB -0.306 18.735 19.000 0.068 0.000 1.118 172 A HN 1.035 nan 8.150 nan 0.000 0.524 173 W N 3.263 124.611 121.300 0.080 0.000 2.313 173 W HA -0.285 4.374 4.660 -0.002 0.000 0.293 173 W C 1.773 178.338 176.519 0.076 0.000 1.216 173 W CA 2.591 59.994 57.345 0.098 0.000 1.223 173 W CB -0.444 29.055 29.460 0.065 0.000 1.138 173 W HN 0.827 nan 8.180 nan 0.000 0.535 174 S N -0.616 115.280 115.700 0.327 0.000 2.507 174 S HA -0.215 4.254 4.470 -0.002 0.000 0.235 174 S C 1.562 176.229 174.600 0.112 0.000 0.988 174 S CA 1.395 59.724 58.200 0.215 0.000 0.944 174 S CB -0.281 63.008 63.200 0.148 0.000 0.762 174 S HN 0.614 nan 8.310 nan 0.000 0.526 175 E N 0.475 120.722 120.200 0.079 0.000 2.290 175 E HA 0.107 4.456 4.350 -0.002 0.000 0.197 175 E C 1.678 178.322 176.600 0.074 0.000 0.948 175 E CA 0.362 56.791 56.400 0.048 0.000 0.895 175 E CB 0.092 29.798 29.700 0.010 0.000 0.865 175 E HN 0.314 nan 8.360 nan 0.000 0.486 176 V N 1.461 121.378 119.914 0.005 0.000 3.380 176 V HA -0.033 4.086 4.120 -0.002 0.000 0.268 176 V C 1.571 177.649 176.094 -0.027 0.000 1.168 176 V CA 2.019 64.295 62.300 -0.041 0.000 1.156 176 V CB -0.117 31.582 31.823 -0.206 0.000 0.785 176 V HN 0.580 nan 8.190 nan 0.000 0.487 177 T N -3.753 110.790 114.554 -0.019 0.000 3.010 177 T HA 0.155 4.504 4.350 -0.002 0.000 0.257 177 T C 0.625 175.351 174.700 0.042 0.000 1.020 177 T CA 0.017 62.129 62.100 0.020 0.000 0.938 177 T CB -0.071 68.827 68.868 0.050 0.000 1.049 177 T HN 0.376 nan 8.240 nan 0.000 0.522 178 D N 4.285 124.705 120.400 0.033 0.000 2.348 178 D HA 0.150 4.788 4.640 -0.002 0.000 0.259 178 D C -1.017 175.270 176.300 -0.022 0.000 1.296 178 D CA -2.235 51.772 54.000 0.011 0.000 0.931 178 D CB 1.387 42.188 40.800 0.000 0.000 1.067 178 D HN 0.121 nan 8.370 nan 0.000 0.503 179 P HA -0.164 nan 4.420 nan 0.000 0.226 179 P C 0.937 178.200 177.300 -0.062 0.000 1.146 179 P CA 0.573 63.655 63.100 -0.029 0.000 0.773 179 P CB 0.355 32.055 31.700 -0.001 0.000 0.772 180 E N 1.077 121.239 120.200 -0.063 0.000 2.482 180 E HA -0.094 4.255 4.350 -0.002 0.000 0.196 180 E C 0.650 177.171 176.600 -0.132 0.000 1.047 180 E CA 0.640 56.993 56.400 -0.079 0.000 0.869 180 E CB 0.036 29.702 29.700 -0.057 0.000 0.836 180 E HN 0.270 nan 8.360 nan 0.000 0.520 181 K N -0.822 119.462 120.400 -0.193 0.000 2.676 181 K HA 0.226 4.545 4.320 -0.002 0.000 0.205 181 K C 0.551 176.809 176.600 -0.571 0.000 1.084 181 K CA 0.239 56.329 56.287 -0.329 0.000 1.057 181 K CB 1.309 33.621 32.500 -0.313 0.000 0.791 181 K HN 0.187 nan 8.250 nan 0.000 0.484 182 G N 1.493 110.047 108.800 -0.410 0.000 5.045 182 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.229 182 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.229 182 G C 0.916 175.476 174.900 -0.566 0.000 1.440 182 G CA 0.312 45.136 45.100 -0.461 0.000 0.936 182 G HN 0.329 nan 8.290 nan 0.000 0.690 183 F N 2.265 121.903 119.950 -0.519 0.000 2.204 183 F HA -0.210 4.316 4.527 -0.002 0.000 0.294 183 F C 1.628 176.882 175.800 -0.910 0.000 1.012 183 F CA 1.641 59.187 58.000 -0.757 0.000 1.359 183 F CB -0.512 38.206 39.000 -0.471 0.000 1.113 183 F HN 0.594 nan 8.300 nan 0.000 0.530 184 I N -3.454 116.884 120.570 -0.387 0.000 2.828 184 I HA 0.614 4.783 4.170 -0.002 0.000 0.302 184 I C -1.072 175.167 176.117 0.204 0.000 1.101 184 I CA -1.013 60.252 61.300 -0.059 0.000 1.031 184 I CB 2.381 40.386 38.000 0.009 0.000 1.231 184 I HN -0.303 nan 8.210 nan 0.000 0.427 185 D N 3.952 124.547 120.400 0.327 0.000 2.484 185 D HA 0.099 4.738 4.640 -0.002 0.000 0.206 185 D C -0.716 175.651 176.300 0.112 0.000 1.322 185 D CA 0.025 54.151 54.000 0.209 0.000 0.913 185 D CB 1.422 42.351 40.800 0.215 0.000 1.559 185 D HN 0.826 nan 8.370 nan 0.000 0.565 186 D N 3.097 123.544 120.400 0.078 0.000 3.017 186 D HA -0.176 4.463 4.640 -0.002 0.000 0.220 186 D C 0.262 176.612 176.300 0.084 0.000 1.141 186 D CA 1.310 55.345 54.000 0.058 0.000 0.848 186 D CB -0.540 40.277 40.800 0.028 0.000 1.102 186 D HN 0.763 nan 8.370 nan 0.000 0.427 187 D N -0.480 119.986 120.400 0.109 0.000 3.039 187 D HA -0.222 4.416 4.640 -0.002 0.000 0.222 187 D C -0.244 176.153 176.300 0.162 0.000 1.179 187 D CA 1.424 55.512 54.000 0.146 0.000 0.880 187 D CB -0.495 40.395 40.800 0.150 0.000 1.115 187 D HN 0.525 nan 8.370 nan 0.000 0.416 188 K N -0.339 120.136 120.400 0.124 0.000 2.174 188 K HA 0.556 4.875 4.320 -0.002 0.000 0.275 188 K C -0.163 176.483 176.600 0.077 0.000 1.015 188 K CA -0.707 55.627 56.287 0.078 0.000 0.933 188 K CB 2.183 34.703 32.500 0.033 0.000 1.025 188 K HN -0.114 nan 8.250 nan 0.000 0.463 189 V N 1.915 121.765 119.914 -0.106 0.000 2.656 189 V HA 0.277 4.396 4.120 -0.002 0.000 0.307 189 V C -0.520 175.451 176.094 -0.205 0.000 1.051 189 V CA -0.865 61.260 62.300 -0.292 0.000 0.893 189 V CB 2.131 33.426 31.823 -0.879 0.000 0.999 189 V HN 0.782 nan 8.190 nan 0.000 0.426 190 T N 5.068 119.527 114.554 -0.159 0.000 2.770 190 T HA 0.654 5.003 4.350 -0.002 0.000 0.283 190 T C -0.712 173.812 174.700 -0.294 0.000 0.988 190 T CA -0.099 61.947 62.100 -0.090 0.000 0.957 190 T CB 0.418 69.327 68.868 0.069 0.000 0.930 190 T HN 0.274 nan 8.240 nan 0.000 0.443 191 F N 1.857 121.689 119.950 -0.197 0.000 2.422 191 F HA 0.542 5.068 4.527 -0.002 0.000 0.333 191 F C 0.835 176.629 175.800 -0.009 0.000 1.095 191 F CA -1.120 56.766 58.000 -0.190 0.000 1.038 191 F CB 1.200 40.011 39.000 -0.315 0.000 1.156 191 F HN 0.452 nan 8.300 nan 0.000 0.483 192 E N 1.602 121.942 120.200 0.233 0.000 2.272 192 E HA 0.663 5.012 4.350 -0.002 0.000 0.269 192 E C -1.832 174.908 176.600 0.232 0.000 0.877 192 E CA -0.653 55.853 56.400 0.175 0.000 0.755 192 E CB 2.350 32.141 29.700 0.151 0.000 1.192 192 E HN 0.435 nan 8.360 nan 0.000 0.422 193 V N 5.010 125.014 119.914 0.149 0.000 2.419 193 V HA 0.267 4.386 4.120 -0.002 0.000 0.287 193 V C -0.908 175.466 176.094 0.465 0.000 1.017 193 V CA -0.784 61.669 62.300 0.254 0.000 0.844 193 V CB 0.999 32.934 31.823 0.186 0.000 1.011 193 V HN 0.582 nan 8.190 nan 0.000 0.429 194 F N 6.203 126.271 119.950 0.196 0.000 2.390 194 F HA 0.664 5.190 4.527 -0.002 0.000 0.361 194 F C -0.175 175.669 175.800 0.074 0.000 1.124 194 F CA -0.649 57.437 58.000 0.143 0.000 1.149 194 F CB 1.382 40.443 39.000 0.101 0.000 1.160 194 F HN 0.323 nan 8.300 nan 0.000 0.501 195 V N 7.119 126.751 119.914 -0.471 0.000 2.532 195 V HA 0.415 4.534 4.120 -0.002 0.000 0.295 195 V C -0.712 174.864 176.094 -0.862 0.000 1.041 195 V CA -0.345 61.581 62.300 -0.624 0.000 0.926 195 V CB 1.706 33.096 31.823 -0.723 0.000 0.992 195 V HN 0.771 nan 8.190 nan 0.000 0.457 196 Q N 5.421 124.847 119.800 -0.623 0.000 2.607 196 Q HA 0.547 4.886 4.340 -0.002 0.000 0.247 196 Q C -0.277 175.573 176.000 -0.251 0.000 1.033 196 Q CA -0.380 55.162 55.803 -0.434 0.000 0.769 196 Q CB 1.674 30.237 28.738 -0.292 0.000 1.169 196 Q HN 0.918 nan 8.270 nan 0.000 0.508 197 A N 2.381 125.024 122.820 -0.294 0.000 2.340 197 A HA 0.406 4.725 4.320 -0.002 0.000 0.268 197 A C -0.338 177.253 177.584 0.011 0.000 1.100 197 A CA -0.293 51.664 52.037 -0.133 0.000 0.803 197 A CB 0.551 19.447 19.000 -0.175 0.000 1.043 197 A HN 0.493 nan 8.150 nan 0.000 0.488 198 D N 0.003 120.453 120.400 0.083 0.000 2.549 198 D HA 0.596 5.235 4.640 -0.002 0.000 0.270 198 D C 0.352 176.612 176.300 -0.067 0.000 1.181 198 D CA 0.184 54.194 54.000 0.016 0.000 1.070 198 D CB 0.790 41.610 40.800 0.033 0.000 1.154 198 D HN 0.711 nan 8.370 nan 0.000 0.602 199 A N 0.504 123.127 122.820 -0.328 0.000 2.388 199 A HA 0.566 4.885 4.320 -0.002 0.000 0.257 199 A C -2.279 175.060 177.584 -0.408 0.000 1.095 199 A CA -0.721 50.813 52.037 -0.839 0.000 0.791 199 A CB 0.054 17.992 19.000 -1.770 0.000 1.029 199 A HN 0.377 nan 8.150 nan 0.000 0.489 200 P HA 0.539 nan 4.420 nan 0.000 0.294 200 P C -1.284 176.048 177.300 0.053 0.000 1.325 200 P CA -0.457 62.685 63.100 0.069 0.000 0.978 200 P CB 1.497 33.323 31.700 0.211 0.000 1.288 201 H N -0.524 118.546 119.070 -0.001 0.000 2.495 201 H HA 0.520 5.075 4.556 -0.002 0.000 0.350 201 H C 0.946 176.339 175.328 0.108 0.000 1.202 201 H CA 0.619 56.681 56.048 0.023 0.000 1.322 201 H CB 0.030 29.779 29.762 -0.021 0.000 1.544 201 H HN 0.757 nan 8.280 nan 0.000 0.565 202 G N -0.067 108.865 108.800 0.220 0.000 2.374 202 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.289 202 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.289 202 G C -0.004 175.002 174.900 0.176 0.000 1.004 202 G CA 0.722 45.941 45.100 0.197 0.000 1.292 202 G HN 0.957 nan 8.290 nan 0.000 0.502 203 V N -0.387 119.594 119.914 0.113 0.000 5.918 203 V HA 0.557 4.676 4.120 -0.002 0.000 0.896 203 V C 0.816 176.920 176.094 0.016 0.000 2.498 203 V CA 1.123 63.455 62.300 0.053 0.000 4.629 203 V CB -0.502 31.358 31.823 0.062 0.000 0.252 203 V HN 2.642 nan 8.190 nan 0.000 0.651 204 A N 1.301 124.143 122.820 0.037 0.000 1.613 204 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 204 A C -0.225 177.362 177.584 0.005 0.000 1.219 204 A CA 1.392 53.442 52.037 0.022 0.000 0.709 204 A CB -1.004 17.988 19.000 -0.014 0.000 1.177 204 A HN 1.703 nan 8.150 nan 0.000 0.230 205 W N 4.687 125.928 121.300 -0.099 0.000 2.283 205 W HA 0.417 5.075 4.660 -0.002 0.000 0.317 205 W C -0.487 176.046 176.519 0.024 0.000 1.042 205 W CA -0.704 56.596 57.345 -0.076 0.000 1.348 205 W CB 0.941 30.340 29.460 -0.102 0.000 1.216 205 W HN 0.693 nan 8.180 nan 0.000 0.404 206 D N 3.625 123.897 120.400 -0.214 0.000 2.541 206 D HA 0.005 4.644 4.640 -0.002 0.000 0.231 206 D C 1.445 177.730 176.300 -0.024 0.000 1.163 206 D CA 0.527 54.475 54.000 -0.087 0.000 1.077 206 D CB 0.536 41.270 40.800 -0.110 0.000 1.110 206 D HN 0.218 nan 8.370 nan 0.000 0.499 207 S N 1.789 117.592 115.700 0.171 0.000 2.372 207 S HA -0.189 4.280 4.470 -0.002 0.000 0.227 207 S C 1.331 176.040 174.600 0.182 0.000 1.044 207 S CA 1.017 59.394 58.200 0.295 0.000 1.050 207 S CB -0.014 63.335 63.200 0.249 0.000 0.901 207 S HN 0.341 nan 8.310 nan 0.000 0.447 208 K N 1.577 122.037 120.400 0.100 0.000 2.199 208 K HA 0.149 4.468 4.320 -0.002 0.000 0.226 208 K C 0.420 177.024 176.600 0.006 0.000 1.237 208 K CA 0.321 56.640 56.287 0.052 0.000 1.170 208 K CB -0.060 32.463 32.500 0.038 0.000 1.418 208 K HN 0.125 nan 8.250 nan 0.000 0.255 209 K N -0.755 119.658 120.400 0.021 0.000 3.152 209 K HA 0.015 4.334 4.320 -0.002 0.000 0.247 209 K C 0.474 177.066 176.600 -0.015 0.000 2.313 209 K CA 0.261 56.502 56.287 -0.077 0.000 1.484 209 K CB 0.141 32.489 32.500 -0.254 0.000 2.590 209 K HN 0.591 nan 8.250 nan 0.000 0.508 210 H N 0.286 119.319 119.070 -0.062 0.000 2.640 210 H HA 0.461 5.016 4.556 -0.002 0.000 0.312 210 H C -0.147 175.203 175.328 0.036 0.000 1.110 210 H CA 0.197 56.238 56.048 -0.012 0.000 1.098 210 H CB 0.454 30.221 29.762 0.010 0.000 1.485 210 H HN 0.029 nan 8.280 nan 0.000 0.526 211 T N -1.128 113.498 114.554 0.119 0.000 3.320 211 T HA 0.107 4.456 4.350 -0.002 0.000 0.265 211 T C 1.701 176.240 174.700 -0.269 0.000 0.835 211 T CA 0.201 62.303 62.100 0.003 0.000 0.839 211 T CB 0.193 69.131 68.868 0.117 0.000 1.241 211 T HN 0.589 nan 8.240 nan 0.000 0.654 212 G N 1.264 109.970 108.800 -0.157 0.000 2.196 212 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.268 212 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.268 212 G C -0.226 174.563 174.900 -0.185 0.000 0.975 212 G CA 0.818 45.783 45.100 -0.225 0.000 0.648 212 G HN 0.537 nan 8.290 nan 0.000 0.538 213 Y N -0.650 119.705 120.300 0.093 0.000 2.446 213 Y HA 0.649 5.198 4.550 -0.002 0.000 0.338 213 Y C 0.689 176.607 175.900 0.030 0.000 1.055 213 Y CA -1.433 56.738 58.100 0.119 0.000 1.101 213 Y CB 1.868 40.406 38.460 0.130 0.000 1.221 213 Y HN 0.114 nan 8.280 nan 0.000 0.460 214 V N 1.167 121.195 119.914 0.190 0.000 3.096 214 V HA 0.886 5.005 4.120 -0.002 0.000 0.319 214 V C 0.504 176.621 176.094 0.038 0.000 1.082 214 V CA -0.682 61.664 62.300 0.077 0.000 1.022 214 V CB 1.466 33.308 31.823 0.032 0.000 1.103 214 V HN 0.929 nan 8.190 nan 0.000 0.455 215 G N -0.033 108.787 108.800 0.034 0.000 2.887 215 G HA2 0.762 4.721 3.960 -0.002 0.000 0.277 215 G HA3 0.762 4.721 3.960 -0.002 0.000 0.277 215 G C -1.334 173.585 174.900 0.032 0.000 1.346 215 G CA -0.815 44.307 45.100 0.037 0.000 1.058 215 G HN 0.547 nan 8.290 nan 0.000 0.535 216 L N 0.016 121.266 121.223 0.045 0.000 2.354 216 L HA 0.491 4.830 4.340 -0.002 0.000 0.269 216 L C 0.467 177.358 176.870 0.034 0.000 1.005 216 L CA -1.044 53.816 54.840 0.033 0.000 0.819 216 L CB 2.371 44.450 42.059 0.035 0.000 1.311 216 L HN 0.664 nan 8.230 nan 0.000 0.423 217 K N 0.874 121.288 120.400 0.023 0.000 2.646 217 K HA 0.543 4.862 4.320 -0.002 0.000 0.270 217 K C -0.154 176.454 176.600 0.014 0.000 1.026 217 K CA -0.632 55.671 56.287 0.026 0.000 1.043 217 K CB 0.708 33.222 32.500 0.022 0.000 1.383 217 K HN 0.753 nan 8.250 nan 0.000 0.513 218 N N -0.390 118.320 118.700 0.016 0.000 1.258 218 N HA -0.355 4.384 4.740 -0.002 0.000 0.141 218 N C -0.728 174.787 175.510 0.009 0.000 0.811 218 N CA 1.584 54.632 53.050 -0.003 0.000 0.960 218 N CB -0.727 37.734 38.487 -0.044 0.000 1.205 218 N HN 0.913 nan 8.380 nan 0.000 0.527 223 C N 1.735 120.593 119.300 -0.735 0.000 3.519 223 C HA -0.345 4.114 4.460 -0.002 0.000 0.206 223 C C 1.771 176.008 174.990 -1.255 0.000 1.522 223 C CA 2.007 60.513 59.018 -0.854 0.000 1.559 223 C CB -1.958 25.268 27.740 -0.858 0.000 2.995 223 C HN 0.939 nan 8.230 nan 0.000 0.806 224 Y N 1.281 120.722 120.300 -1.430 0.000 2.680 224 Y HA 0.106 4.655 4.550 -0.002 0.000 0.303 224 Y C 2.204 177.981 175.900 -0.204 0.000 1.166 224 Y CA 1.278 58.901 58.100 -0.795 0.000 1.344 224 Y CB -0.986 37.286 38.460 -0.312 0.000 1.002 224 Y HN 0.595 nan 8.280 nan 0.000 0.537 225 M N 1.061 120.529 119.600 -0.219 0.000 2.108 225 M HA -0.261 4.218 4.480 -0.002 0.000 0.261 225 M C 1.442 177.765 176.300 0.039 0.000 1.066 225 M CA 2.026 57.353 55.300 0.046 0.000 1.107 225 M CB -0.318 32.272 32.600 -0.017 0.000 1.356 225 M HN 0.548 nan 8.290 nan 0.000 0.406 226 N N -0.384 118.295 118.700 -0.034 0.000 2.025 226 N HA -0.170 4.569 4.740 -0.002 0.000 0.194 226 N C 1.546 177.087 175.510 0.052 0.000 1.044 226 N CA 1.957 55.014 53.050 0.012 0.000 0.851 226 N CB -0.157 38.328 38.487 -0.003 0.000 1.036 226 N HN 0.362 nan 8.380 nan 0.000 0.422 227 S N 1.809 117.555 115.700 0.075 0.000 2.368 227 S HA -0.218 4.251 4.470 -0.002 0.000 0.226 227 S C 2.043 176.674 174.600 0.052 0.000 1.044 227 S CA 1.124 59.369 58.200 0.076 0.000 1.062 227 S CB -0.785 62.509 63.200 0.156 0.000 0.931 227 S HN 0.316 nan 8.310 nan 0.000 0.440 228 L N 0.886 122.165 121.223 0.093 0.000 2.013 228 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 228 L C 2.292 179.207 176.870 0.075 0.000 1.073 228 L CA 1.334 56.213 54.840 0.065 0.000 0.753 228 L CB -0.357 41.757 42.059 0.092 0.000 0.890 228 L HN 0.218 nan 8.230 nan 0.000 0.432 229 L N -0.288 120.991 121.223 0.093 0.000 1.990 229 L HA -0.271 4.067 4.340 -0.002 0.000 0.213 229 L C 2.761 179.718 176.870 0.144 0.000 1.072 229 L CA 1.785 56.712 54.840 0.145 0.000 0.755 229 L CB -1.478 40.656 42.059 0.125 0.000 0.889 229 L HN 0.424 nan 8.230 nan 0.000 0.432 230 Q N -0.905 118.913 119.800 0.031 0.000 1.993 230 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 230 Q C 2.068 178.037 176.000 -0.052 0.000 0.984 230 Q CA 2.132 57.883 55.803 -0.086 0.000 0.837 230 Q CB -0.746 27.896 28.738 -0.158 0.000 0.902 230 Q HN 0.487 nan 8.270 nan 0.000 0.423 231 T N 1.997 116.529 114.554 -0.037 0.000 2.751 231 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 231 T C 1.978 176.757 174.700 0.133 0.000 1.045 231 T CA 1.178 63.285 62.100 0.010 0.000 1.142 231 T CB -0.231 68.644 68.868 0.012 0.000 0.851 231 T HN 0.121 nan 8.240 nan 0.000 0.474 232 L N -0.704 120.622 121.223 0.171 0.000 2.102 232 L HA 0.144 4.483 4.340 -0.002 0.000 0.202 232 L C 2.091 179.088 176.870 0.212 0.000 1.076 232 L CA 0.812 55.825 54.840 0.288 0.000 0.761 232 L CB -0.369 41.894 42.059 0.341 0.000 0.921 232 L HN 0.180 nan 8.230 nan 0.000 0.444 233 F N 0.494 120.311 119.950 -0.223 0.000 2.063 233 F HA -0.304 4.222 4.527 -0.002 0.000 0.298 233 F C 1.754 177.196 175.800 -0.597 0.000 1.109 233 F CA 1.640 59.039 58.000 -1.002 0.000 1.212 233 F CB -0.485 37.887 39.000 -1.046 0.000 0.973 233 F HN -0.065 nan 8.300 nan 0.000 0.480 234 F N 0.060 119.918 119.950 -0.153 0.000 2.772 234 F HA 0.005 4.531 4.527 -0.001 0.000 0.302 234 F C 0.913 176.693 175.800 -0.033 0.000 1.225 234 F CA 0.207 58.102 58.000 -0.174 0.000 1.429 234 F CB -0.556 38.358 39.000 -0.143 0.000 1.104 234 F HN -0.196 nan 8.300 nan 0.000 0.550 235 T N 0.076 114.686 114.554 0.093 0.000 3.243 235 T HA 0.077 4.426 4.350 -0.002 0.000 0.245 235 T C 1.054 175.755 174.700 0.001 0.000 1.263 235 T CA -0.258 61.924 62.100 0.136 0.000 1.228 235 T CB -0.557 68.462 68.868 0.251 0.000 1.097 235 T HN 0.343 nan 8.240 nan 0.000 0.628 236 N N 1.725 120.380 118.700 -0.073 0.000 2.165 236 N HA -0.409 4.330 4.740 -0.002 0.000 0.175 236 N C 1.824 177.272 175.510 -0.103 0.000 0.833 236 N CA 1.944 54.909 53.050 -0.141 0.000 0.886 236 N CB -0.213 38.224 38.487 -0.084 0.000 1.015 236 N HN 0.503 nan 8.380 nan 0.000 0.938 237 Q N 0.379 120.141 119.800 -0.063 0.000 2.173 237 Q HA -0.204 4.135 4.340 -0.002 0.000 0.208 237 Q C 2.158 178.151 176.000 -0.012 0.000 0.989 237 Q CA 1.393 57.171 55.803 -0.043 0.000 0.872 237 Q CB -0.064 28.642 28.738 -0.054 0.000 0.909 237 Q HN 0.392 nan 8.270 nan 0.000 0.420 238 L N 0.470 121.708 121.223 0.025 0.000 2.072 238 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 238 L C 2.346 179.265 176.870 0.082 0.000 1.079 238 L CA 1.917 56.821 54.840 0.107 0.000 0.752 238 L CB -0.614 41.592 42.059 0.245 0.000 0.906 238 L HN 0.130 nan 8.230 nan 0.000 0.436 239 R N -0.023 120.481 120.500 0.007 0.000 2.097 239 R HA -0.211 4.128 4.340 -0.002 0.000 0.236 239 R C 2.273 178.353 176.300 -0.367 0.000 1.135 239 R CA 2.223 58.230 56.100 -0.156 0.000 0.934 239 R CB -0.227 29.742 30.300 -0.552 0.000 0.846 239 R HN 0.374 nan 8.270 nan 0.000 0.431 240 K N -0.182 120.083 120.400 -0.226 0.000 2.032 240 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 240 K C 2.212 178.841 176.600 0.049 0.000 1.048 240 K CA 1.506 57.761 56.287 -0.053 0.000 0.927 240 K CB -0.321 32.193 32.500 0.022 0.000 0.712 240 K HN 0.306 nan 8.250 nan 0.000 0.441 241 A N 1.225 124.064 122.820 0.031 0.000 1.940 241 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 241 A C 2.380 180.010 177.584 0.077 0.000 1.176 241 A CA 1.661 53.734 52.037 0.061 0.000 0.631 241 A CB -0.794 18.238 19.000 0.053 0.000 0.814 241 A HN 0.171 nan 8.150 nan 0.000 0.446 242 V N -1.283 118.665 119.914 0.057 0.000 2.358 242 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 242 V C 2.171 178.373 176.094 0.180 0.000 1.047 242 V CA 1.787 64.123 62.300 0.059 0.000 1.035 242 V CB -0.681 31.126 31.823 -0.027 0.000 0.658 242 V HN 0.725 nan 8.190 nan 0.000 0.452 243 Y N -1.257 119.122 120.300 0.131 0.000 2.081 243 Y HA -0.293 4.256 4.550 -0.002 0.000 0.280 243 Y C 2.507 178.462 175.900 0.091 0.000 1.163 243 Y CA 1.391 59.571 58.100 0.134 0.000 1.135 243 Y CB -0.236 38.315 38.460 0.152 0.000 0.970 243 Y HN 0.188 nan 8.280 nan 0.000 0.498 244 M N 0.350 120.107 119.600 0.261 0.000 2.763 244 M HA -0.116 4.363 4.480 -0.002 0.000 0.244 244 M C 0.152 176.516 176.300 0.106 0.000 1.065 244 M CA 1.057 56.449 55.300 0.155 0.000 1.070 244 M CB -1.364 31.312 32.600 0.127 0.000 1.494 244 M HN 0.256 nan 8.290 nan 0.000 0.546 245 M N 0.926 120.588 119.600 0.105 0.000 2.243 245 M HA 0.098 4.577 4.480 -0.002 0.000 0.341 245 M C -1.656 174.675 176.300 0.053 0.000 1.130 245 M CA -1.176 54.164 55.300 0.067 0.000 1.162 245 M CB 0.037 32.670 32.600 0.056 0.000 1.497 245 M HN -0.156 nan 8.290 nan 0.000 0.456 246 P HA 0.127 nan 4.420 nan 0.000 0.225 246 P C -0.098 177.214 177.300 0.019 0.000 1.830 246 P CA -0.133 62.984 63.100 0.027 0.000 1.051 246 P CB -0.579 31.134 31.700 0.023 0.000 1.929 247 T N -3.071 111.495 114.554 0.020 0.000 3.330 247 T HA 0.145 4.494 4.350 -0.002 0.000 0.249 247 T C 1.128 175.829 174.700 0.002 0.000 0.980 247 T CA -0.106 62.000 62.100 0.010 0.000 0.920 247 T CB -0.084 68.791 68.868 0.013 0.000 1.065 247 T HN -0.005 nan 8.240 nan 0.000 0.588 248 E N 2.691 122.892 120.200 0.002 0.000 2.021 248 E HA 0.129 4.478 4.350 -0.002 0.000 0.191 248 E C 1.647 178.244 176.600 -0.005 0.000 0.971 248 E CA 0.618 57.016 56.400 -0.003 0.000 0.825 248 E CB -0.854 28.845 29.700 -0.002 0.000 0.788 248 E HN 0.601 nan 8.360 nan 0.000 0.460 249 G N 2.833 111.631 108.800 -0.002 0.000 2.635 249 G HA2 0.027 3.986 3.960 -0.002 0.000 0.289 249 G HA3 0.027 3.986 3.960 -0.002 0.000 0.289 249 G C -0.306 174.591 174.900 -0.004 0.000 0.705 249 G CA 0.403 45.502 45.100 -0.003 0.000 2.034 249 G HN 0.071 nan 8.290 nan 0.000 0.519 250 D N 0.774 121.170 120.400 -0.007 0.000 2.759 250 D HA 0.266 4.905 4.640 -0.002 0.000 0.321 250 D C -1.440 174.853 176.300 -0.012 0.000 1.267 250 D CA -0.503 53.492 54.000 -0.009 0.000 0.933 250 D CB 1.731 42.526 40.800 -0.009 0.000 1.431 250 D HN 0.170 nan 8.370 nan 0.000 0.504 251 D N -0.553 119.839 120.400 -0.013 0.000 2.469 251 D HA 0.257 4.896 4.640 -0.002 0.000 0.251 251 D C 0.363 176.651 176.300 -0.020 0.000 1.173 251 D CA -0.299 53.691 54.000 -0.016 0.000 0.882 251 D CB 1.628 42.419 40.800 -0.014 0.000 1.129 251 D HN -0.035 nan 8.370 nan 0.000 0.549 252 S N 0.377 116.063 115.700 -0.023 0.000 2.504 252 S HA -0.194 4.275 4.470 -0.002 0.000 0.257 252 S C 1.724 176.304 174.600 -0.032 0.000 0.986 252 S CA 1.378 59.562 58.200 -0.027 0.000 0.965 252 S CB -0.121 63.061 63.200 -0.029 0.000 0.744 252 S HN 0.602 nan 8.310 nan 0.000 0.523 253 S N -0.545 115.136 115.700 -0.032 0.000 2.526 253 S HA 0.284 4.753 4.470 -0.002 0.000 0.220 253 S C 1.306 175.880 174.600 -0.043 0.000 1.017 253 S CA -0.538 57.638 58.200 -0.040 0.000 0.930 253 S CB 0.259 63.438 63.200 -0.035 0.000 0.856 253 S HN 0.337 nan 8.310 nan 0.000 0.497 254 K N 1.392 121.774 120.400 -0.031 0.000 2.172 254 K HA 0.251 4.570 4.320 -0.002 0.000 0.203 254 K C 0.724 177.311 176.600 -0.022 0.000 1.040 254 K CA 0.422 56.694 56.287 -0.025 0.000 0.974 254 K CB -0.394 32.096 32.500 -0.016 0.000 0.857 254 K HN 0.273 nan 8.250 nan 0.000 0.464 255 S N 1.982 117.671 115.700 -0.018 0.000 2.714 255 S HA -0.005 4.464 4.470 -0.002 0.000 0.318 255 S C 1.313 175.904 174.600 -0.014 0.000 1.219 255 S CA -0.509 57.683 58.200 -0.014 0.000 1.175 255 S CB 0.041 63.233 63.200 -0.013 0.000 0.961 255 S HN 0.054 nan 8.310 nan 0.000 0.518 256 V N 8.714 128.626 119.914 -0.003 0.000 2.237 256 V HA -0.089 4.030 4.120 -0.002 0.000 0.245 256 V C -0.507 175.581 176.094 -0.009 0.000 1.046 256 V CA 1.647 63.955 62.300 0.014 0.000 1.007 256 V CB -1.541 30.307 31.823 0.041 0.000 0.638 256 V HN 0.632 nan 8.190 nan 0.000 0.445 257 P HA -0.226 nan 4.420 nan 0.000 0.217 257 P C 1.986 179.271 177.300 -0.026 0.000 1.162 257 P CA 1.667 64.746 63.100 -0.036 0.000 0.901 257 P CB -0.141 31.547 31.700 -0.020 0.000 0.793 258 L N -0.183 121.033 121.223 -0.011 0.000 1.955 258 L HA -0.186 4.153 4.340 -0.002 0.000 0.213 258 L C 2.100 178.968 176.870 -0.005 0.000 1.072 258 L CA 2.665 57.503 54.840 -0.004 0.000 0.755 258 L CB -1.786 40.267 42.059 -0.010 0.000 0.888 258 L HN -0.020 nan 8.230 nan 0.000 0.432 259 A N -0.460 122.351 122.820 -0.015 0.000 2.204 259 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 259 A C 2.258 179.840 177.584 -0.004 0.000 1.165 259 A CA 2.100 54.126 52.037 -0.018 0.000 0.671 259 A CB -0.688 18.286 19.000 -0.043 0.000 0.792 259 A HN 0.678 nan 8.150 nan 0.000 0.473 260 L N -2.448 118.761 121.223 -0.023 0.000 2.425 260 L HA 0.083 4.422 4.340 -0.002 0.000 0.215 260 L C 2.233 179.077 176.870 -0.043 0.000 1.065 260 L CA 0.793 55.584 54.840 -0.082 0.000 0.842 260 L CB -0.192 41.739 42.059 -0.213 0.000 1.033 260 L HN 0.338 nan 8.230 nan 0.000 0.474 261 Q N -0.016 119.798 119.800 0.024 0.000 2.226 261 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 261 Q C 2.120 178.266 176.000 0.244 0.000 0.975 261 Q CA 1.521 57.426 55.803 0.171 0.000 0.866 261 Q CB 0.084 28.902 28.738 0.134 0.000 0.915 261 Q HN 0.473 nan 8.270 nan 0.000 0.440 262 R N -0.502 120.084 120.500 0.144 0.000 2.056 262 R HA -0.103 4.236 4.340 -0.002 0.000 0.227 262 R C 2.323 178.768 176.300 0.242 0.000 1.149 262 R CA 1.240 57.427 56.100 0.145 0.000 0.937 262 R CB -0.764 29.572 30.300 0.060 0.000 0.835 262 R HN 0.147 nan 8.270 nan 0.000 0.430 263 V N 0.993 121.028 119.914 0.202 0.000 2.233 263 V HA -0.330 3.789 4.120 -0.002 0.000 0.252 263 V C 2.047 178.378 176.094 0.394 0.000 1.063 263 V CA 2.095 64.537 62.300 0.236 0.000 1.032 263 V CB -0.523 31.427 31.823 0.212 0.000 0.645 263 V HN 0.245 nan 8.190 nan 0.000 0.446 264 F N -0.459 119.640 119.950 0.249 0.000 2.063 264 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 264 F C 2.288 178.392 175.800 0.507 0.000 1.109 264 F CA 1.957 60.220 58.000 0.437 0.000 1.212 264 F CB -1.556 37.728 39.000 0.474 0.000 0.973 264 F HN 0.373 nan 8.300 nan 0.000 0.480 265 Y N 0.686 121.306 120.300 0.533 0.000 2.030 265 Y HA -0.308 4.242 4.550 -0.001 0.000 0.274 265 Y C 2.688 178.718 175.900 0.216 0.000 1.153 265 Y CA 2.464 60.733 58.100 0.282 0.000 1.115 265 Y CB -0.788 37.703 38.460 0.052 0.000 0.969 265 Y HN 0.192 nan 8.280 nan 0.000 0.488 266 E N -0.405 120.040 120.200 0.408 0.000 2.085 266 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 266 E C 2.090 178.746 176.600 0.093 0.000 0.994 266 E CA 1.205 57.757 56.400 0.254 0.000 0.801 266 E CB -0.355 29.456 29.700 0.184 0.000 0.743 266 E HN 0.420 nan 8.360 nan 0.000 0.453 267 L N 0.945 122.160 121.223 -0.013 0.000 2.263 267 L HA -0.230 4.109 4.340 -0.002 0.000 0.216 267 L C 2.236 178.878 176.870 -0.381 0.000 1.111 267 L CA 1.706 56.321 54.840 -0.375 0.000 0.773 267 L CB -0.299 41.239 42.059 -0.869 0.000 0.906 267 L HN 0.212 nan 8.230 nan 0.000 0.439 268 Q N -2.494 117.306 119.800 -0.001 0.000 2.387 268 Q HA -0.068 4.271 4.340 -0.002 0.000 0.208 268 Q C 1.628 177.662 176.000 0.056 0.000 0.935 268 Q CA 0.501 56.413 55.803 0.181 0.000 0.891 268 Q CB 0.227 29.202 28.738 0.395 0.000 1.007 268 Q HN 0.532 nan 8.270 nan 0.000 0.548 269 H N -0.880 118.135 119.070 -0.092 0.000 2.562 269 H HA 0.259 4.814 4.556 -0.001 0.000 0.267 269 H C 0.315 175.650 175.328 0.012 0.000 0.959 269 H CA 0.255 56.268 56.048 -0.058 0.000 1.204 269 H CB 0.557 30.253 29.762 -0.112 0.000 1.430 269 H HN 0.000 nan 8.280 nan 0.000 0.545 270 S N -0.136 115.644 115.700 0.133 0.000 2.593 270 S HA 0.012 4.481 4.470 -0.002 0.000 0.269 270 S C 0.652 175.287 174.600 0.060 0.000 1.334 270 S CA -0.231 58.027 58.200 0.095 0.000 1.015 270 S CB 0.642 63.891 63.200 0.082 0.000 0.912 270 S HN 0.374 nan 8.310 nan 0.000 0.541 271 D N 0.675 121.107 120.400 0.054 0.000 2.479 271 D HA 0.281 4.920 4.640 -0.002 0.000 0.216 271 D C -0.472 175.855 176.300 0.044 0.000 1.110 271 D CA 0.167 54.192 54.000 0.041 0.000 0.841 271 D CB 0.518 41.336 40.800 0.031 0.000 1.040 271 D HN 0.306 nan 8.370 nan 0.000 0.505 272 K N 0.659 121.087 120.400 0.047 0.000 2.259 272 K HA 0.450 4.769 4.320 -0.002 0.000 0.252 272 K C -2.625 174.001 176.600 0.044 0.000 0.936 272 K CA -2.181 54.133 56.287 0.045 0.000 0.810 272 K CB 1.842 34.366 32.500 0.041 0.000 1.143 272 K HN -0.244 nan 8.250 nan 0.000 0.427 273 P HA -0.182 nan 4.420 nan 0.000 0.268 273 P C -0.957 176.362 177.300 0.031 0.000 1.171 273 P CA 0.189 63.311 63.100 0.037 0.000 0.761 273 P CB 0.304 32.026 31.700 0.037 0.000 0.786 274 V N 2.835 122.763 119.914 0.023 0.000 2.481 274 V HA 0.482 4.601 4.120 -0.002 0.000 0.286 274 V C 1.096 177.203 176.094 0.023 0.000 1.042 274 V CA -0.244 62.071 62.300 0.025 0.000 0.928 274 V CB 1.431 33.261 31.823 0.011 0.000 0.986 274 V HN 0.711 nan 8.190 nan 0.000 0.462 275 G N 1.750 110.565 108.800 0.025 0.000 2.391 275 G HA2 0.349 4.308 3.960 -0.002 0.000 0.305 275 G HA3 0.349 4.308 3.960 -0.002 0.000 0.305 275 G C 1.057 175.963 174.900 0.009 0.000 1.072 275 G CA 0.430 45.538 45.100 0.013 0.000 1.016 275 G HN 0.948 nan 8.290 nan 0.000 0.418 276 T N 1.197 115.751 114.554 -0.000 0.000 2.788 276 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 276 T C 2.252 176.936 174.700 -0.027 0.000 1.044 276 T CA 1.670 63.767 62.100 -0.005 0.000 1.139 276 T CB -0.298 68.556 68.868 -0.024 0.000 0.867 276 T HN 0.722 nan 8.240 nan 0.000 0.454 277 K N 1.264 121.646 120.400 -0.029 0.000 2.200 277 K HA -0.437 3.882 4.320 -0.002 0.000 0.206 277 K C 2.000 178.562 176.600 -0.063 0.000 0.782 277 K CA 2.469 58.734 56.287 -0.037 0.000 1.047 277 K CB -0.984 31.501 32.500 -0.024 0.000 0.989 277 K HN 0.297 nan 8.250 nan 0.000 0.595 278 K N 0.884 121.247 120.400 -0.063 0.000 2.288 278 K HA 0.075 4.394 4.320 -0.002 0.000 0.201 278 K C 2.023 178.529 176.600 -0.156 0.000 1.048 278 K CA 1.056 57.289 56.287 -0.090 0.000 0.956 278 K CB -0.217 32.247 32.500 -0.060 0.000 0.746 278 K HN 0.401 nan 8.250 nan 0.000 0.461 279 L N 0.031 121.160 121.223 -0.157 0.000 2.044 279 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 279 L C 1.697 178.162 176.870 -0.674 0.000 1.075 279 L CA 1.773 56.462 54.840 -0.250 0.000 0.747 279 L CB -0.844 41.185 42.059 -0.051 0.000 0.903 279 L HN 0.086 nan 8.230 nan 0.000 0.435 280 T N -0.232 114.071 114.554 -0.419 0.000 2.848 280 T HA -0.231 4.118 4.350 -0.002 0.000 0.269 280 T C 1.891 176.294 174.700 -0.496 0.000 1.081 280 T CA 1.515 63.389 62.100 -0.377 0.000 1.125 280 T CB -0.203 68.693 68.868 0.046 0.000 0.848 280 T HN 0.290 nan 8.240 nan 0.000 0.503 281 K N 0.360 120.512 120.400 -0.413 0.000 2.044 281 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 281 K C 2.665 179.064 176.600 -0.336 0.000 1.045 281 K CA 0.687 56.812 56.287 -0.270 0.000 0.951 281 K CB -0.162 32.247 32.500 -0.152 0.000 0.738 281 K HN 0.139 nan 8.250 nan 0.000 0.443 282 S N 1.000 116.458 115.700 -0.403 0.000 2.409 282 S HA -0.192 4.277 4.470 -0.002 0.000 0.237 282 S C 1.618 176.161 174.600 -0.096 0.000 1.060 282 S CA 1.914 59.974 58.200 -0.235 0.000 1.052 282 S CB -0.453 62.650 63.200 -0.161 0.000 0.871 282 S HN 0.347 nan 8.310 nan 0.000 0.465 283 F N -0.133 119.728 119.950 -0.148 0.000 2.512 283 F HA 0.288 4.814 4.527 -0.001 0.000 0.296 283 F C 2.199 178.023 175.800 0.040 0.000 1.110 283 F CA 0.047 57.930 58.000 -0.196 0.000 1.446 283 F CB -0.393 38.177 39.000 -0.718 0.000 1.092 283 F HN 0.371 nan 8.300 nan 0.000 0.554 284 G N -0.759 108.109 108.800 0.114 0.000 2.234 284 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.235 284 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.235 284 G C -0.142 174.868 174.900 0.184 0.000 0.997 284 G CA -0.402 44.774 45.100 0.127 0.000 0.623 284 G HN 0.217 nan 8.290 nan 0.000 0.514 285 W N 3.195 124.414 121.300 -0.134 0.000 2.009 285 W HA 0.562 5.221 4.660 -0.002 0.000 0.518 285 W C 0.639 177.048 176.519 -0.183 0.000 0.805 285 W CA -0.339 56.821 57.345 -0.309 0.000 2.048 285 W CB -0.274 28.812 29.460 -0.624 0.000 1.594 285 W HN 0.107 nan 8.180 nan 0.000 0.265 286 E N -0.289 119.962 120.200 0.085 0.000 2.243 286 E HA 0.242 4.591 4.350 -0.002 0.000 0.260 286 E C 1.075 177.736 176.600 0.102 0.000 0.985 286 E CA -0.486 55.978 56.400 0.107 0.000 0.858 286 E CB 1.646 31.377 29.700 0.051 0.000 1.210 286 E HN 0.110 nan 8.360 nan 0.000 0.411 287 T N 0.412 115.030 114.554 0.107 0.000 8.089 287 T HA -0.259 4.090 4.350 -0.002 0.000 0.315 287 T C 0.761 175.531 174.700 0.116 0.000 2.025 287 T CA 1.472 63.621 62.100 0.081 0.000 3.021 287 T CB -1.056 67.834 68.868 0.037 0.000 2.356 287 T HN 0.554 nan 8.240 nan 0.000 1.220 288 L N -0.530 120.839 121.223 0.244 0.000 4.759 288 L HA -0.227 4.112 4.340 -0.002 0.000 0.419 288 L C 1.028 178.010 176.870 0.188 0.000 1.093 288 L CA 1.473 56.520 54.840 0.345 0.000 1.037 288 L CB -1.746 40.404 42.059 0.151 0.000 2.095 288 L HN 0.664 nan 8.230 nan 0.000 0.739 289 D N -0.402 120.034 120.400 0.060 0.000 2.407 289 D HA 0.036 4.675 4.640 -0.002 0.000 0.208 289 D C 1.328 177.561 176.300 -0.112 0.000 1.083 289 D CA 0.798 54.788 54.000 -0.016 0.000 0.844 289 D CB 0.212 40.993 40.800 -0.032 0.000 0.967 289 D HN 0.456 nan 8.370 nan 0.000 0.506 290 S N -0.987 114.585 115.700 -0.215 0.000 2.622 290 S HA 0.238 4.707 4.470 -0.002 0.000 0.236 290 S C 0.602 174.637 174.600 -0.942 0.000 0.956 290 S CA -0.585 57.285 58.200 -0.550 0.000 0.971 290 S CB -0.597 62.232 63.200 -0.618 0.000 0.782 290 S HN 0.052 nan 8.310 nan 0.000 0.468 291 F N 0.041 119.835 119.950 -0.260 0.000 2.619 291 F HA 0.529 5.055 4.527 -0.002 0.000 0.281 291 F C 1.787 177.525 175.800 -0.102 0.000 1.065 291 F CA -0.090 57.822 58.000 -0.146 0.000 1.304 291 F CB 0.055 38.996 39.000 -0.098 0.000 1.059 291 F HN 0.270 nan 8.300 nan 0.000 0.648 292 M N -0.343 119.288 119.600 0.050 0.000 2.561 292 M HA 0.063 4.542 4.480 -0.002 0.000 0.238 292 M C 1.329 177.604 176.300 -0.042 0.000 1.131 292 M CA 0.827 56.134 55.300 0.013 0.000 1.046 292 M CB 0.087 32.660 32.600 -0.045 0.000 1.532 292 M HN -0.018 nan 8.290 nan 0.000 0.497 293 Q N -0.529 119.216 119.800 -0.091 0.000 2.246 293 Q HA 0.121 4.460 4.340 -0.002 0.000 0.202 293 Q C -0.776 175.052 176.000 -0.286 0.000 0.883 293 Q CA 0.191 55.896 55.803 -0.164 0.000 0.952 293 Q CB 0.323 28.952 28.738 -0.182 0.000 1.078 293 Q HN 0.516 nan 8.270 nan 0.000 0.493 294 H N -2.188 116.783 119.070 -0.166 0.000 2.984 294 H HA 0.382 4.937 4.556 -0.002 0.000 0.277 294 H C -1.342 174.005 175.328 0.033 0.000 1.502 294 H CA -0.721 55.275 56.048 -0.088 0.000 1.195 294 H CB 1.333 30.998 29.762 -0.160 0.000 1.866 294 H HN -0.074 nan 8.280 nan 0.000 0.594 295 D N -1.292 119.175 120.400 0.112 0.000 2.652 295 D HA 0.221 4.860 4.640 -0.002 0.000 0.285 295 D C 1.194 177.214 176.300 -0.466 0.000 1.173 295 D CA -0.101 53.725 54.000 -0.290 0.000 0.981 295 D CB 1.664 42.361 40.800 -0.171 0.000 1.440 295 D HN 0.297 nan 8.370 nan 0.000 0.485 296 V N 0.295 119.772 119.914 -0.728 0.000 2.278 296 V HA -0.338 3.781 4.120 -0.002 0.000 0.251 296 V C 1.949 177.964 176.094 -0.131 0.000 1.062 296 V CA 2.208 64.278 62.300 -0.384 0.000 1.038 296 V CB -1.369 30.370 31.823 -0.140 0.000 0.646 296 V HN 0.512 nan 8.190 nan 0.000 0.447 297 Q N 1.396 121.155 119.800 -0.068 0.000 2.047 297 Q HA -0.253 4.086 4.340 -0.002 0.000 0.211 297 Q C 2.315 178.320 176.000 0.009 0.000 1.005 297 Q CA 2.648 58.448 55.803 -0.005 0.000 0.866 297 Q CB -0.649 28.110 28.738 0.034 0.000 0.938 297 Q HN 0.909 nan 8.270 nan 0.000 0.414 298 E N 0.496 120.738 120.200 0.070 0.000 2.031 298 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 298 E C 2.123 178.740 176.600 0.029 0.000 0.994 298 E CA 1.181 57.658 56.400 0.129 0.000 0.800 298 E CB -0.698 29.221 29.700 0.364 0.000 0.752 298 E HN 0.300 nan 8.360 nan 0.000 0.447 299 L N 1.665 122.912 121.223 0.040 0.000 1.990 299 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 299 L C 2.702 179.379 176.870 -0.320 0.000 1.072 299 L CA 1.905 56.554 54.840 -0.317 0.000 0.755 299 L CB -1.000 40.936 42.059 -0.205 0.000 0.889 299 L HN 0.350 nan 8.230 nan 0.000 0.432 300 C N -0.345 118.844 119.300 -0.183 0.000 2.396 300 C HA -0.216 4.243 4.460 -0.002 0.000 0.277 300 C C 2.948 177.806 174.990 -0.219 0.000 1.231 300 C CA 1.351 60.259 59.018 -0.184 0.000 1.775 300 C CB -1.015 26.647 27.740 -0.129 0.000 2.036 300 C HN 0.624 nan 8.230 nan 0.000 0.484 301 R N -0.228 120.162 120.500 -0.184 0.000 2.275 301 R HA 0.105 4.444 4.340 -0.002 0.000 0.199 301 R C 1.741 177.911 176.300 -0.217 0.000 0.989 301 R CA 0.942 56.921 56.100 -0.200 0.000 1.016 301 R CB -0.232 29.990 30.300 -0.131 0.000 0.918 301 R HN 0.494 nan 8.270 nan 0.000 0.473 302 V N -0.106 119.645 119.914 -0.272 0.000 2.331 302 V HA -0.102 4.017 4.120 -0.002 0.000 0.242 302 V C 2.115 178.011 176.094 -0.330 0.000 1.034 302 V CA 1.225 63.339 62.300 -0.310 0.000 1.027 302 V CB -0.438 31.086 31.823 -0.498 0.000 0.667 302 V HN 0.160 nan 8.190 nan 0.000 0.457 303 L N -0.433 120.533 121.223 -0.428 0.000 1.955 303 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 303 L C 2.492 179.226 176.870 -0.226 0.000 1.072 303 L CA 1.709 56.352 54.840 -0.328 0.000 0.755 303 L CB -0.712 41.146 42.059 -0.334 0.000 0.888 303 L HN 0.261 nan 8.230 nan 0.000 0.432 304 L N -0.509 120.573 121.223 -0.235 0.000 1.944 304 L HA -0.309 4.030 4.340 -0.002 0.000 0.218 304 L C 2.415 179.176 176.870 -0.182 0.000 1.075 304 L CA 1.716 56.428 54.840 -0.213 0.000 0.767 304 L CB -0.853 41.027 42.059 -0.298 0.000 0.890 304 L HN 0.405 nan 8.230 nan 0.000 0.434 305 D N -0.267 120.003 120.400 -0.218 0.000 2.190 305 D HA -0.214 4.425 4.640 -0.002 0.000 0.200 305 D C 1.841 178.071 176.300 -0.116 0.000 0.992 305 D CA 1.553 55.445 54.000 -0.180 0.000 0.854 305 D CB -0.142 40.540 40.800 -0.196 0.000 0.936 305 D HN 0.356 nan 8.370 nan 0.000 0.462 306 N N -0.239 118.388 118.700 -0.121 0.000 2.084 306 N HA -0.131 4.608 4.740 -0.002 0.000 0.190 306 N C 1.802 177.274 175.510 -0.064 0.000 1.030 306 N CA 0.674 53.672 53.050 -0.086 0.000 0.849 306 N CB 0.115 38.544 38.487 -0.097 0.000 1.012 306 N HN -0.092 nan 8.380 nan 0.000 0.423 307 V N 0.369 120.238 119.914 -0.075 0.000 2.759 307 V HA -0.135 3.984 4.120 -0.002 0.000 0.256 307 V C 1.991 178.069 176.094 -0.026 0.000 1.080 307 V CA 1.393 63.662 62.300 -0.052 0.000 1.101 307 V CB -0.333 31.450 31.823 -0.067 0.000 0.698 307 V HN 0.389 nan 8.190 nan 0.000 0.477 308 E N 0.039 120.222 120.200 -0.027 0.000 2.190 308 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 308 E C 1.994 178.594 176.600 -0.000 0.000 0.978 308 E CA 0.350 56.749 56.400 -0.002 0.000 0.839 308 E CB -0.103 29.601 29.700 0.008 0.000 0.787 308 E HN 0.614 nan 8.360 nan 0.000 0.473 309 N N 0.139 118.832 118.700 -0.011 0.000 2.626 309 N HA -0.100 4.639 4.740 -0.002 0.000 0.193 309 N C 0.956 176.466 175.510 -0.000 0.000 1.213 309 N CA 0.421 53.469 53.050 -0.004 0.000 0.914 309 N CB 0.211 38.692 38.487 -0.010 0.000 0.994 309 N HN 0.004 nan 8.380 nan 0.000 0.447 310 K N -0.207 120.193 120.400 -0.000 0.000 2.399 310 K HA 0.197 4.516 4.320 -0.002 0.000 0.196 310 K C 1.308 177.915 176.600 0.013 0.000 1.117 310 K CA 0.175 56.465 56.287 0.004 0.000 0.965 310 K CB 0.229 32.729 32.500 -0.001 0.000 0.983 310 K HN 0.268 nan 8.250 nan 0.000 0.531 311 M N 0.883 120.493 119.600 0.016 0.000 2.563 311 M HA 0.100 4.579 4.480 -0.002 0.000 0.231 311 M C 1.120 177.436 176.300 0.025 0.000 1.136 311 M CA 0.272 55.587 55.300 0.025 0.000 1.026 311 M CB 0.170 32.789 32.600 0.032 0.000 1.597 311 M HN -0.236 nan 8.290 nan 0.000 0.495 312 K N 0.894 121.306 120.400 0.020 0.000 2.585 312 K HA -0.016 4.303 4.320 -0.002 0.000 0.194 312 K C 1.242 177.855 176.600 0.020 0.000 1.037 312 K CA 0.809 57.108 56.287 0.020 0.000 0.964 312 K CB -0.139 32.370 32.500 0.016 0.000 0.787 312 K HN 0.502 nan 8.250 nan 0.000 0.488 313 G N 0.514 109.326 108.800 0.021 0.000 4.541 313 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.246 313 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.246 313 G C -0.011 174.902 174.900 0.022 0.000 1.034 313 G CA -0.125 44.986 45.100 0.020 0.000 0.818 313 G HN 0.239 nan 8.290 nan 0.000 0.359 314 T N -1.555 113.014 114.554 0.025 0.000 2.902 314 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 314 T C 1.912 176.630 174.700 0.031 0.000 1.009 314 T CA 0.126 62.243 62.100 0.029 0.000 1.051 314 T CB 1.217 70.105 68.868 0.033 0.000 0.999 314 T HN 0.646 nan 8.240 nan 0.000 0.474 315 C N 1.582 120.901 119.300 0.031 0.000 2.380 315 C HA 0.015 4.474 4.460 -0.002 0.000 0.302 315 C C 1.635 176.645 174.990 0.033 0.000 1.361 315 C CA -0.025 59.011 59.018 0.031 0.000 1.819 315 C CB -1.990 25.769 27.740 0.032 0.000 1.868 315 C HN 0.721 nan 8.230 nan 0.000 0.547 316 V N 1.431 121.368 119.914 0.038 0.000 2.894 316 V HA 0.260 4.379 4.120 -0.002 0.000 0.373 316 V C 0.583 176.701 176.094 0.041 0.000 1.286 316 V CA -0.137 62.188 62.300 0.041 0.000 1.331 316 V CB -0.554 31.299 31.823 0.050 0.000 1.415 316 V HN 0.624 nan 8.190 nan 0.000 0.585 317 E N 0.658 120.880 120.200 0.036 0.000 2.383 317 E HA 0.379 4.728 4.350 -0.002 0.000 0.264 317 E C 1.275 177.900 176.600 0.042 0.000 1.050 317 E CA 0.663 57.085 56.400 0.036 0.000 0.896 317 E CB 0.837 30.555 29.700 0.031 0.000 0.982 317 E HN 0.615 nan 8.360 nan 0.000 0.424 318 G N 3.114 111.943 108.800 0.050 0.000 2.233 318 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.270 318 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.270 318 G C 0.891 175.833 174.900 0.072 0.000 1.011 318 G CA 0.869 46.006 45.100 0.062 0.000 0.762 318 G HN 0.655 nan 8.290 nan 0.000 0.511 319 T N 0.230 114.828 114.554 0.072 0.000 2.708 319 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 319 T C 2.579 177.355 174.700 0.126 0.000 1.037 319 T CA 1.381 63.527 62.100 0.076 0.000 1.146 319 T CB -0.140 68.770 68.868 0.071 0.000 0.865 319 T HN 0.485 nan 8.240 nan 0.000 0.435 320 I N 1.366 122.047 120.570 0.185 0.000 2.127 320 I HA -0.142 4.027 4.170 -0.002 0.000 0.241 320 I C -0.721 175.643 176.117 0.413 0.000 1.075 320 I CA 1.434 62.940 61.300 0.344 0.000 1.334 320 I CB -1.541 36.607 38.000 0.247 0.000 1.040 320 I HN 0.215 nan 8.210 nan 0.000 0.405 321 P HA -0.203 nan 4.420 nan 0.000 0.215 321 P C 1.279 178.633 177.300 0.089 0.000 1.153 321 P CA 1.526 64.780 63.100 0.256 0.000 0.853 321 P CB -0.136 31.677 31.700 0.188 0.000 0.788 322 K N -0.853 119.584 120.400 0.062 0.000 2.360 322 K HA -0.093 4.225 4.320 -0.002 0.000 0.201 322 K C 1.485 178.046 176.600 -0.064 0.000 1.046 322 K CA 1.403 57.686 56.287 -0.007 0.000 0.945 322 K CB -0.759 31.741 32.500 -0.000 0.000 0.750 322 K HN 0.092 nan 8.250 nan 0.000 0.464 323 L N -1.146 120.029 121.223 -0.080 0.000 2.362 323 L HA 0.237 4.576 4.340 -0.002 0.000 0.204 323 L C 1.175 177.736 176.870 -0.515 0.000 1.060 323 L CA 0.631 55.256 54.840 -0.357 0.000 0.827 323 L CB 0.218 41.928 42.059 -0.581 0.000 1.027 323 L HN 0.118 nan 8.230 nan 0.000 0.474 324 F N -1.844 118.097 119.950 -0.014 0.000 2.727 324 F HA 0.284 4.810 4.527 -0.002 0.000 0.302 324 F C 1.229 176.906 175.800 -0.204 0.000 1.107 324 F CA -0.492 57.478 58.000 -0.049 0.000 1.277 324 F CB 0.045 39.090 39.000 0.076 0.000 1.079 324 F HN -0.241 nan 8.300 nan 0.000 0.594 325 R N 2.105 122.497 120.500 -0.181 0.000 2.491 325 R HA 0.487 4.826 4.340 -0.002 0.000 0.283 325 R C -0.377 175.587 176.300 -0.560 0.000 1.072 325 R CA 0.349 56.073 56.100 -0.626 0.000 1.048 325 R CB 0.537 30.459 30.300 -0.631 0.000 0.983 325 R HN 0.307 nan 8.270 nan 0.000 0.450 326 G N 2.877 111.131 108.800 -0.909 0.000 2.574 326 G HA2 0.365 4.324 3.960 -0.002 0.000 0.299 326 G HA3 0.365 4.324 3.960 -0.002 0.000 0.299 326 G C -1.267 173.276 174.900 -0.594 0.000 1.298 326 G CA -0.571 43.969 45.100 -0.934 0.000 0.952 326 G HN 0.367 nan 8.290 nan 0.000 0.477 327 K N 1.364 121.672 120.400 -0.153 0.000 2.293 327 K HA 0.400 4.719 4.320 -0.002 0.000 0.267 327 K C -0.402 176.329 176.600 0.219 0.000 1.010 327 K CA -0.387 55.922 56.287 0.036 0.000 0.875 327 K CB 1.846 34.362 32.500 0.026 0.000 1.106 327 K HN 0.581 nan 8.250 nan 0.000 0.450 328 M N 2.066 121.810 119.600 0.240 0.000 2.654 328 M HA 0.444 4.923 4.480 -0.002 0.000 0.310 328 M C -1.040 175.286 176.300 0.042 0.000 1.211 328 M CA -0.875 54.514 55.300 0.148 0.000 0.947 328 M CB 1.612 34.294 32.600 0.136 0.000 1.647 328 M HN 0.183 nan 8.290 nan 0.000 0.481 329 V N 1.554 121.444 119.914 -0.040 0.000 2.612 329 V HA 0.386 4.505 4.120 -0.002 0.000 0.301 329 V C -0.957 175.062 176.094 -0.125 0.000 1.059 329 V CA -0.677 61.608 62.300 -0.025 0.000 0.886 329 V CB 1.760 33.611 31.823 0.046 0.000 1.007 329 V HN 0.848 nan 8.190 nan 0.000 0.426 330 S N 4.230 119.862 115.700 -0.114 0.000 2.451 330 S HA 0.845 5.314 4.470 -0.002 0.000 0.301 330 S C -1.010 173.525 174.600 -0.108 0.000 1.116 330 S CA -0.433 57.637 58.200 -0.216 0.000 1.093 330 S CB 0.672 63.786 63.200 -0.144 0.000 1.017 330 S HN 0.723 nan 8.310 nan 0.000 0.482 331 Y N 2.060 122.324 120.300 -0.060 0.000 2.665 331 Y HA 0.890 5.439 4.550 -0.002 0.000 0.336 331 Y C -1.196 174.641 175.900 -0.105 0.000 1.085 331 Y CA -2.016 56.040 58.100 -0.072 0.000 1.096 331 Y CB 0.577 38.997 38.460 -0.066 0.000 1.301 331 Y HN 0.436 nan 8.280 nan 0.000 0.493 332 I N 0.914 121.605 120.570 0.201 0.000 2.710 332 I HA 0.302 4.471 4.170 -0.002 0.000 0.290 332 I C -1.168 174.882 176.117 -0.112 0.000 1.318 332 I CA -0.374 60.910 61.300 -0.027 0.000 1.045 332 I CB 2.513 40.315 38.000 -0.331 0.000 1.307 332 I HN 0.710 nan 8.210 nan 0.000 0.424 333 Q N 5.220 124.947 119.800 -0.121 0.000 2.805 333 Q HA 0.387 4.726 4.340 -0.002 0.000 0.360 333 Q C -1.078 174.877 176.000 -0.076 0.000 0.832 333 Q CA -0.304 55.429 55.803 -0.117 0.000 1.020 333 Q CB 0.700 29.339 28.738 -0.164 0.000 1.444 333 Q HN 0.797 nan 8.270 nan 0.000 0.391 334 C N 2.749 122.014 119.300 -0.058 0.000 0.810 334 C HA -0.206 4.253 4.460 -0.002 0.000 0.527 334 C C 1.684 176.656 174.990 -0.029 0.000 1.269 334 C CA 0.255 59.257 59.018 -0.028 0.000 1.951 334 C CB -0.161 27.578 27.740 -0.002 0.000 3.456 334 C HN 0.688 nan 8.230 nan 0.000 0.551 335 K N 3.100 123.488 120.400 -0.020 0.000 1.973 335 K HA -0.130 4.189 4.320 -0.002 0.000 0.212 335 K C 1.894 178.484 176.600 -0.017 0.000 1.047 335 K CA 1.961 58.237 56.287 -0.019 0.000 0.937 335 K CB -0.086 32.409 32.500 -0.009 0.000 0.721 335 K HN 0.788 nan 8.250 nan 0.000 0.440 336 E N 0.448 120.642 120.200 -0.011 0.000 2.112 336 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 336 E C 0.792 177.382 176.600 -0.015 0.000 0.979 336 E CA 0.187 56.582 56.400 -0.009 0.000 0.814 336 E CB 0.233 29.932 29.700 -0.001 0.000 0.762 336 E HN -0.045 nan 8.360 nan 0.000 0.460 337 V N 1.894 121.791 119.914 -0.028 0.000 2.713 337 V HA 0.090 4.209 4.120 -0.002 0.000 0.307 337 V C -1.309 174.747 176.094 -0.062 0.000 1.052 337 V CA -0.679 61.589 62.300 -0.053 0.000 0.967 337 V CB 1.739 33.503 31.823 -0.099 0.000 1.019 337 V HN -0.039 nan 8.190 nan 0.000 0.459 338 D N 5.372 125.740 120.400 -0.052 0.000 2.470 338 D HA 0.313 4.952 4.640 -0.002 0.000 0.226 338 D C -1.119 175.186 176.300 0.010 0.000 1.196 338 D CA 0.787 54.772 54.000 -0.025 0.000 0.979 338 D CB -0.175 40.621 40.800 -0.005 0.000 1.059 338 D HN 0.531 nan 8.370 nan 0.000 0.515 339 Y N 1.273 121.477 120.300 -0.160 0.000 2.399 339 Y HA 0.341 4.890 4.550 -0.002 0.000 0.327 339 Y C -1.315 174.528 175.900 -0.095 0.000 1.111 339 Y CA -1.110 56.915 58.100 -0.125 0.000 1.047 339 Y CB 1.195 39.523 38.460 -0.221 0.000 1.259 339 Y HN 0.142 nan 8.280 nan 0.000 0.434 340 R N 3.772 123.983 120.500 -0.482 0.000 2.750 340 R HA 0.814 5.153 4.340 -0.002 0.000 0.281 340 R C -1.685 174.323 176.300 -0.486 0.000 0.972 340 R CA -0.718 55.167 56.100 -0.358 0.000 0.912 340 R CB 2.126 32.293 30.300 -0.222 0.000 1.187 340 R HN 0.613 nan 8.270 nan 0.000 0.464 341 S N 1.932 117.500 115.700 -0.220 0.000 2.774 341 S HA 0.297 4.766 4.470 -0.002 0.000 0.297 341 S C -1.778 172.818 174.600 -0.006 0.000 1.143 341 S CA -0.731 57.407 58.200 -0.104 0.000 1.090 341 S CB 0.985 64.229 63.200 0.073 0.000 1.019 341 S HN 0.657 nan 8.310 nan 0.000 0.482 342 D N 2.510 122.907 120.400 -0.005 0.000 2.217 342 D HA 0.512 5.150 4.640 -0.002 0.000 0.243 342 D C -0.047 176.275 176.300 0.037 0.000 1.054 342 D CA -0.344 53.681 54.000 0.043 0.000 0.838 342 D CB 0.984 41.803 40.800 0.031 0.000 1.162 342 D HN 0.498 nan 8.370 nan 0.000 0.472 343 R N 1.886 122.410 120.500 0.041 0.000 2.507 343 R HA 0.398 4.737 4.340 -0.002 0.000 0.298 343 R C -0.980 175.338 176.300 0.030 0.000 1.087 343 R CA -0.799 55.321 56.100 0.034 0.000 0.917 343 R CB 0.794 31.115 30.300 0.035 0.000 1.173 343 R HN 0.258 nan 8.270 nan 0.000 0.472 344 R N 2.629 123.151 120.500 0.037 0.000 2.390 344 R HA 0.247 4.586 4.340 -0.002 0.000 0.291 344 R C -0.541 175.787 176.300 0.048 0.000 1.070 344 R CA -0.398 55.728 56.100 0.043 0.000 1.014 344 R CB 1.368 31.694 30.300 0.044 0.000 1.007 344 R HN 0.637 nan 8.270 nan 0.000 0.466 345 E N 1.063 121.301 120.200 0.062 0.000 2.367 345 E HA 0.163 4.512 4.350 -0.002 0.000 0.273 345 E C -1.058 175.601 176.600 0.099 0.000 0.903 345 E CA -0.746 55.701 56.400 0.078 0.000 0.764 345 E CB 2.001 31.748 29.700 0.080 0.000 1.252 345 E HN 0.424 nan 8.360 nan 0.000 0.446 346 D N 0.973 121.422 120.400 0.082 0.000 2.411 346 D HA 0.257 4.896 4.640 -0.002 0.000 0.251 346 D C -0.725 175.639 176.300 0.108 0.000 1.201 346 D CA 0.466 54.467 54.000 0.002 0.000 0.996 346 D CB 0.761 41.551 40.800 -0.016 0.000 1.101 346 D HN 0.385 nan 8.370 nan 0.000 0.504 347 Y N -2.219 118.016 120.300 -0.109 0.000 2.474 347 Y HA 0.327 4.876 4.550 -0.002 0.000 0.326 347 Y C -1.413 174.415 175.900 -0.120 0.000 1.160 347 Y CA -0.908 57.200 58.100 0.012 0.000 1.056 347 Y CB 0.247 38.763 38.460 0.094 0.000 1.330 347 Y HN 0.224 nan 8.280 nan 0.000 0.447 348 Y N 2.446 122.923 120.300 0.295 0.000 2.584 348 Y HA 0.302 4.852 4.550 -0.001 0.000 0.254 348 Y C -0.411 175.676 175.900 0.311 0.000 1.177 348 Y CA -0.138 58.097 58.100 0.224 0.000 1.216 348 Y CB 0.540 39.071 38.460 0.119 0.000 1.172 348 Y HN 0.855 nan 8.280 nan 0.000 0.529 349 D N -1.800 118.918 120.400 0.531 0.000 2.865 349 D HA 0.439 5.078 4.640 -0.002 0.000 0.343 349 D C -1.376 175.080 176.300 0.259 0.000 1.372 349 D CA -0.633 53.601 54.000 0.390 0.000 0.862 349 D CB 1.011 41.994 40.800 0.305 0.000 1.425 349 D HN -0.116 nan 8.370 nan 0.000 0.501 350 I N 0.144 120.781 120.570 0.112 0.000 2.599 350 I HA 0.159 4.328 4.170 -0.002 0.000 0.285 350 I C -1.215 174.860 176.117 -0.070 0.000 1.168 350 I CA -0.624 60.638 61.300 -0.064 0.000 1.060 350 I CB 1.971 39.852 38.000 -0.199 0.000 1.249 350 I HN 0.315 nan 8.210 nan 0.000 0.442 351 Q N 6.423 126.218 119.800 -0.009 0.000 2.314 351 Q HA 0.538 4.877 4.340 -0.002 0.000 0.257 351 Q C -0.999 174.981 176.000 -0.034 0.000 0.975 351 Q CA -0.238 55.563 55.803 -0.003 0.000 0.933 351 Q CB 1.667 30.429 28.738 0.040 0.000 1.195 351 Q HN 0.493 nan 8.270 nan 0.000 0.426 352 L N 1.229 122.361 121.223 -0.150 0.000 2.322 352 L HA 0.419 4.758 4.340 -0.002 0.000 0.279 352 L C 0.315 177.057 176.870 -0.213 0.000 1.036 352 L CA -0.580 54.125 54.840 -0.224 0.000 0.807 352 L CB 1.809 43.665 42.059 -0.338 0.000 1.226 352 L HN 0.503 nan 8.230 nan 0.000 0.433 353 S N 2.047 117.645 115.700 -0.170 0.000 2.632 353 S HA 0.421 4.890 4.470 -0.002 0.000 0.271 353 S C 0.539 174.966 174.600 -0.288 0.000 1.260 353 S CA -0.499 57.589 58.200 -0.187 0.000 1.010 353 S CB 1.060 64.192 63.200 -0.114 0.000 0.965 353 S HN 0.656 nan 8.310 nan 0.000 0.534 354 I N 1.205 121.594 120.570 -0.301 0.000 4.317 354 I HA 0.407 4.576 4.170 -0.002 0.000 0.289 354 I C -0.133 175.902 176.117 -0.137 0.000 1.164 354 I CA 0.141 61.229 61.300 -0.353 0.000 1.312 354 I CB -0.667 36.909 38.000 -0.706 0.000 1.569 354 I HN 0.573 nan 8.210 nan 0.000 0.450 355 K N 3.448 123.766 120.400 -0.137 0.000 2.321 355 K HA 0.134 4.453 4.320 -0.002 0.000 0.266 355 K C 0.834 177.405 176.600 -0.049 0.000 1.215 355 K CA 1.337 57.574 56.287 -0.083 0.000 1.225 355 K CB -1.228 31.223 32.500 -0.083 0.000 0.827 355 K HN 0.731 nan 8.250 nan 0.000 0.478 356 G N 2.913 111.699 108.800 -0.024 0.000 2.218 356 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 356 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 356 G C -0.262 174.650 174.900 0.019 0.000 0.994 356 G CA 0.196 45.290 45.100 -0.009 0.000 0.637 356 G HN 0.557 nan 8.290 nan 0.000 0.505 357 K N -0.049 120.381 120.400 0.049 0.000 2.139 357 K HA 0.684 5.003 4.320 -0.002 0.000 0.243 357 K C 1.013 177.706 176.600 0.156 0.000 0.983 357 K CA -0.301 56.046 56.287 0.099 0.000 0.890 357 K CB 1.899 34.476 32.500 0.129 0.000 1.090 357 K HN 0.082 nan 8.250 nan 0.000 0.445 358 K N 0.889 121.360 120.400 0.120 0.000 2.214 358 K HA 0.028 4.347 4.320 -0.002 0.000 0.201 358 K C -0.101 176.452 176.600 -0.079 0.000 1.049 358 K CA 0.670 56.993 56.287 0.060 0.000 0.978 358 K CB 0.315 32.837 32.500 0.037 0.000 0.842 358 K HN 0.769 nan 8.250 nan 0.000 0.474 359 N N -1.633 116.989 118.700 -0.129 0.000 2.902 359 N HA 0.180 4.919 4.740 -0.002 0.000 0.268 359 N C 0.683 176.004 175.510 -0.315 0.000 1.450 359 N CA -0.732 52.048 53.050 -0.450 0.000 0.819 359 N CB 0.887 39.254 38.487 -0.199 0.000 1.540 359 N HN -0.187 nan 8.380 nan 0.000 0.545 360 I N -0.275 120.078 120.570 -0.361 0.000 2.208 360 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 360 I C 2.099 178.343 176.117 0.211 0.000 1.097 360 I CA 1.550 62.889 61.300 0.064 0.000 1.363 360 I CB -0.382 37.685 38.000 0.111 0.000 1.051 360 I HN 0.545 nan 8.210 nan 0.000 0.413 361 F N 1.818 121.810 119.950 0.070 0.000 2.333 361 F HA -0.182 4.344 4.527 -0.002 0.000 0.300 361 F C 2.135 178.037 175.800 0.170 0.000 1.083 361 F CA 1.472 59.561 58.000 0.149 0.000 1.395 361 F CB -0.190 38.890 39.000 0.134 0.000 1.056 361 F HN 0.070 nan 8.300 nan 0.000 0.529 362 E N -0.855 119.296 120.200 -0.082 0.000 2.447 362 E HA -0.053 4.296 4.350 -0.002 0.000 0.195 362 E C 2.131 178.683 176.600 -0.079 0.000 1.028 362 E CA 0.476 56.761 56.400 -0.193 0.000 0.876 362 E CB 0.183 29.864 29.700 -0.032 0.000 0.885 362 E HN 0.314 nan 8.360 nan 0.000 0.500 363 S N -0.021 115.674 115.700 -0.008 0.000 2.388 363 S HA -0.002 4.467 4.470 -0.002 0.000 0.223 363 S C 1.481 175.963 174.600 -0.197 0.000 1.034 363 S CA 0.496 58.660 58.200 -0.061 0.000 0.963 363 S CB -0.016 63.167 63.200 -0.029 0.000 0.827 363 S HN 0.187 nan 8.310 nan 0.000 0.481 364 F N 1.393 121.178 119.950 -0.274 0.000 2.113 364 F HA -0.108 4.417 4.527 -0.002 0.000 0.297 364 F C 2.316 177.965 175.800 -0.252 0.000 1.103 364 F CA 0.925 58.620 58.000 -0.507 0.000 1.248 364 F CB -0.589 37.608 39.000 -1.338 0.000 0.999 364 F HN -0.008 nan 8.300 nan 0.000 0.475 365 V N 0.126 120.042 119.914 0.003 0.000 2.250 365 V HA -0.404 3.715 4.120 -0.002 0.000 0.250 365 V C 1.927 178.081 176.094 0.100 0.000 1.060 365 V CA 2.468 64.849 62.300 0.135 0.000 1.030 365 V CB -0.684 31.085 31.823 -0.090 0.000 0.643 365 V HN 0.279 nan 8.190 nan 0.000 0.445 366 D N -1.776 118.640 120.400 0.026 0.000 2.144 366 D HA -0.209 4.430 4.640 -0.002 0.000 0.199 366 D C 1.985 178.309 176.300 0.041 0.000 0.984 366 D CA 1.079 55.090 54.000 0.018 0.000 0.834 366 D CB -0.205 40.586 40.800 -0.015 0.000 0.955 366 D HN 0.565 nan 8.370 nan 0.000 0.465 367 Y N 0.143 120.392 120.300 -0.084 0.000 2.274 367 Y HA -0.129 4.420 4.550 -0.002 0.000 0.290 367 Y C 1.345 177.227 175.900 -0.030 0.000 1.145 367 Y CA 1.140 59.184 58.100 -0.093 0.000 1.203 367 Y CB 0.234 38.604 38.460 -0.150 0.000 0.984 367 Y HN -0.022 nan 8.280 nan 0.000 0.533 368 V N -1.512 118.557 119.914 0.259 0.000 2.993 368 V HA 0.642 4.761 4.120 -0.002 0.000 0.377 368 V C 0.420 176.596 176.094 0.136 0.000 1.318 368 V CA -0.232 62.201 62.300 0.221 0.000 1.312 368 V CB -1.201 30.855 31.823 0.388 0.000 1.342 368 V HN 0.282 nan 8.190 nan 0.000 0.544 369 A N 0.604 123.458 122.820 0.057 0.000 2.252 369 A HA 0.843 5.162 4.320 -0.002 0.000 0.305 369 A C -0.015 177.580 177.584 0.018 0.000 1.097 369 A CA -0.442 51.620 52.037 0.042 0.000 0.849 369 A CB 1.426 20.433 19.000 0.012 0.000 1.142 369 A HN 0.944 nan 8.150 nan 0.000 0.499 370 V N 0.811 120.747 119.914 0.036 0.000 2.328 370 V HA 0.414 4.533 4.120 -0.002 0.000 0.278 370 V C 0.077 176.183 176.094 0.019 0.000 1.021 370 V CA -0.611 61.717 62.300 0.047 0.000 0.838 370 V CB 0.648 32.528 31.823 0.095 0.000 0.999 370 V HN 0.957 nan 8.190 nan 0.000 0.447 371 E N 4.729 124.925 120.200 -0.007 0.000 2.259 371 E HA 0.263 4.612 4.350 -0.002 0.000 0.281 371 E C -0.649 175.954 176.600 0.006 0.000 1.037 371 E CA -0.662 55.730 56.400 -0.015 0.000 0.854 371 E CB 0.900 30.572 29.700 -0.046 0.000 1.051 371 E HN 0.670 nan 8.360 nan 0.000 0.409 372 Q N 3.708 123.513 119.800 0.007 0.000 2.243 372 Q HA 0.326 4.665 4.340 -0.002 0.000 0.252 372 Q C -0.427 175.583 176.000 0.016 0.000 0.909 372 Q CA -0.435 55.376 55.803 0.014 0.000 0.922 372 Q CB 1.534 30.278 28.738 0.011 0.000 1.215 372 Q HN 0.614 nan 8.270 nan 0.000 0.427 373 L N 3.056 124.296 121.223 0.027 0.000 2.280 373 L HA 0.475 4.814 4.340 -0.002 0.000 0.287 373 L C -0.024 176.871 176.870 0.041 0.000 1.023 373 L CA -0.214 54.651 54.840 0.042 0.000 0.819 373 L CB 0.971 43.077 42.059 0.078 0.000 1.212 373 L HN 0.479 nan 8.230 nan 0.000 0.420 374 D N 1.083 121.500 120.400 0.030 0.000 2.759 374 D HA 0.413 5.052 4.640 -0.002 0.000 0.321 374 D C 0.586 176.896 176.300 0.016 0.000 1.267 374 D CA 0.379 54.393 54.000 0.023 0.000 0.933 374 D CB 1.859 42.668 40.800 0.015 0.000 1.431 374 D HN 0.543 nan 8.370 nan 0.000 0.504 375 G N 1.264 110.071 108.800 0.011 0.000 4.608 375 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.352 375 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.352 375 G C 0.721 175.623 174.900 0.003 0.000 1.395 375 G CA 1.803 46.907 45.100 0.005 0.000 1.148 375 G HN 0.653 nan 8.290 nan 0.000 0.804 376 D N -0.316 120.086 120.400 0.003 0.000 2.473 376 D HA 0.111 4.750 4.640 -0.002 0.000 0.242 376 D C 1.776 178.079 176.300 0.004 0.000 1.106 376 D CA 0.879 54.878 54.000 -0.001 0.000 0.854 376 D CB -0.288 40.508 40.800 -0.006 0.000 1.192 376 D HN 0.284 nan 8.370 nan 0.000 0.503 377 N N 0.767 119.473 118.700 0.011 0.000 2.550 377 N HA -0.018 4.721 4.740 -0.002 0.000 0.186 377 N C 0.050 175.589 175.510 0.048 0.000 1.110 377 N CA 0.335 53.399 53.050 0.023 0.000 0.912 377 N CB -0.036 38.461 38.487 0.018 0.000 0.968 377 N HN 0.326 nan 8.380 nan 0.000 0.448 378 K N 0.639 121.064 120.400 0.042 0.000 2.518 378 K HA -0.101 4.218 4.320 -0.002 0.000 0.276 378 K C -0.084 176.575 176.600 0.099 0.000 0.974 378 K CA 0.090 56.418 56.287 0.068 0.000 0.986 378 K CB 0.331 32.856 32.500 0.042 0.000 0.901 378 K HN 0.139 nan 8.250 nan 0.000 0.497 379 Y N 2.000 122.299 120.300 -0.000 0.000 2.442 379 Y HA -0.054 4.495 4.550 -0.002 0.000 0.330 379 Y C 0.055 175.948 175.900 -0.013 0.000 1.129 379 Y CA -0.302 57.800 58.100 0.002 0.000 1.365 379 Y CB 0.646 39.117 38.460 0.018 0.000 1.233 379 Y HN 0.513 nan 8.280 nan 0.000 0.529 380 D N 5.271 125.232 120.400 -0.731 0.000 2.359 380 D HA 0.224 4.863 4.640 -0.002 0.000 0.250 380 D C -0.154 175.615 176.300 -0.885 0.000 1.264 380 D CA 0.444 54.080 54.000 -0.606 0.000 0.911 380 D CB 0.793 41.338 40.800 -0.426 0.000 1.056 380 D HN 0.658 nan 8.370 nan 0.000 0.499 381 A N 2.549 125.093 122.820 -0.459 0.000 2.610 381 A HA 0.563 4.882 4.320 -0.002 0.000 0.286 381 A C 1.423 178.878 177.584 -0.215 0.000 1.306 381 A CA 0.297 52.152 52.037 -0.302 0.000 0.942 381 A CB -0.317 18.647 19.000 -0.061 0.000 1.112 381 A HN 0.636 nan 8.150 nan 0.000 0.527 382 G N 1.501 110.176 108.800 -0.208 0.000 2.622 382 G HA2 -0.441 3.518 3.960 -0.002 0.000 0.307 382 G HA3 -0.441 3.518 3.960 -0.002 0.000 0.307 382 G C 0.853 175.626 174.900 -0.211 0.000 1.226 382 G CA 0.617 45.610 45.100 -0.179 0.000 0.997 382 G HN 0.833 nan 8.290 nan 0.000 0.551 383 E N 0.733 120.751 120.200 -0.304 0.000 2.448 383 E HA -0.195 4.154 4.350 -0.002 0.000 0.203 383 E C 1.565 177.950 176.600 -0.358 0.000 1.046 383 E CA 1.573 57.775 56.400 -0.331 0.000 0.871 383 E CB -0.298 29.192 29.700 -0.350 0.000 0.790 383 E HN 0.771 nan 8.360 nan 0.000 0.545 384 H N 0.427 119.433 119.070 -0.105 0.000 2.639 384 H HA 0.226 4.781 4.556 -0.002 0.000 0.267 384 H C 1.466 176.746 175.328 -0.080 0.000 0.958 384 H CA 0.661 56.657 56.048 -0.087 0.000 1.221 384 H CB 0.521 30.212 29.762 -0.119 0.000 1.446 384 H HN 0.272 nan 8.280 nan 0.000 0.512 385 G N 1.570 110.358 108.800 -0.019 0.000 2.796 385 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.226 385 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.226 385 G C -0.213 174.665 174.900 -0.036 0.000 1.381 385 G CA -0.341 44.733 45.100 -0.044 0.000 0.867 385 G HN 0.262 nan 8.290 nan 0.000 0.552 386 L N 0.687 121.883 121.223 -0.045 0.000 2.640 386 L HA 0.156 4.495 4.340 -0.002 0.000 0.280 386 L C 0.861 177.740 176.870 0.015 0.000 1.229 386 L CA 1.054 55.876 54.840 -0.031 0.000 0.919 386 L CB 0.608 42.652 42.059 -0.025 0.000 1.168 386 L HN 0.803 nan 8.230 nan 0.000 0.496 387 Q N 2.117 121.952 119.800 0.058 0.000 2.668 387 Q HA 0.376 4.715 4.340 -0.002 0.000 0.298 387 Q C -1.207 174.851 176.000 0.097 0.000 1.071 387 Q CA -0.716 55.134 55.803 0.080 0.000 0.789 387 Q CB 2.198 30.992 28.738 0.092 0.000 1.497 387 Q HN 0.457 nan 8.270 nan 0.000 0.460 388 E N 0.372 120.611 120.200 0.064 0.000 2.156 388 E HA 0.689 5.038 4.350 -0.002 0.000 0.279 388 E C -1.160 175.463 176.600 0.037 0.000 0.965 388 E CA -0.568 55.861 56.400 0.049 0.000 0.789 388 E CB 1.692 31.408 29.700 0.027 0.000 1.098 388 E HN 0.563 nan 8.360 nan 0.000 0.397 389 A N 3.180 126.019 122.820 0.031 0.000 2.533 389 A HA 0.562 4.881 4.320 -0.002 0.000 0.293 389 A C -1.031 176.546 177.584 -0.011 0.000 1.228 389 A CA -0.817 51.212 52.037 -0.014 0.000 0.689 389 A CB 1.417 20.364 19.000 -0.088 0.000 1.303 389 A HN 0.543 nan 8.150 nan 0.000 0.444 390 E N 0.007 120.195 120.200 -0.020 0.000 2.221 390 E HA 0.586 4.935 4.350 -0.002 0.000 0.268 390 E C -0.969 175.674 176.600 0.072 0.000 0.933 390 E CA -0.773 55.645 56.400 0.030 0.000 0.809 390 E CB 2.208 31.931 29.700 0.038 0.000 1.190 390 E HN 0.524 nan 8.360 nan 0.000 0.406 391 K N 0.679 121.140 120.400 0.102 0.000 2.535 391 K HA 0.635 4.954 4.320 -0.002 0.000 0.251 391 K C -1.260 175.300 176.600 -0.066 0.000 0.942 391 K CA -0.507 55.812 56.287 0.053 0.000 0.798 391 K CB 1.872 34.357 32.500 -0.024 0.000 1.267 391 K HN 0.655 nan 8.250 nan 0.000 0.434 392 G N 1.352 109.886 108.800 -0.444 0.000 2.559 392 G HA2 0.520 4.478 3.960 -0.002 0.000 0.291 392 G HA3 0.520 4.478 3.960 -0.002 0.000 0.291 392 G C -1.849 172.434 174.900 -1.030 0.000 1.424 392 G CA -0.583 44.145 45.100 -0.619 0.000 0.786 392 G HN 0.398 nan 8.290 nan 0.000 0.485 393 V N 0.249 119.787 119.914 -0.626 0.000 2.919 393 V HA 0.874 4.993 4.120 -0.002 0.000 0.316 393 V C -0.643 175.271 176.094 -0.301 0.000 1.077 393 V CA -0.862 61.139 62.300 -0.497 0.000 0.977 393 V CB 2.136 33.721 31.823 -0.397 0.000 1.039 393 V HN 0.661 nan 8.190 nan 0.000 0.441 394 K N 1.487 121.754 120.400 -0.221 0.000 2.543 394 K HA 0.507 4.826 4.320 -0.002 0.000 0.255 394 K C -1.480 175.074 176.600 -0.076 0.000 0.934 394 K CA -0.409 55.857 56.287 -0.035 0.000 0.810 394 K CB 1.943 34.532 32.500 0.147 0.000 1.315 394 K HN 0.415 nan 8.250 nan 0.000 0.433 395 F N 2.921 122.977 119.950 0.176 0.000 2.389 395 F HA 0.275 4.801 4.527 -0.002 0.000 0.337 395 F C 1.746 177.638 175.800 0.153 0.000 1.112 395 F CA -0.270 57.839 58.000 0.180 0.000 1.192 395 F CB 0.712 39.819 39.000 0.179 0.000 1.185 395 F HN 0.330 nan 8.300 nan 0.000 0.552 396 L N 0.525 121.953 121.223 0.341 0.000 2.642 396 L HA 0.235 4.573 4.340 -0.002 0.000 0.233 396 L C 0.161 177.142 176.870 0.185 0.000 1.077 396 L CA 0.184 55.149 54.840 0.210 0.000 0.879 396 L CB 0.415 42.560 42.059 0.143 0.000 1.151 396 L HN 0.758 nan 8.230 nan 0.000 0.495 397 T N -1.497 113.197 114.554 0.234 0.000 3.012 397 T HA 0.548 4.897 4.350 -0.002 0.000 0.330 397 T C -1.128 173.683 174.700 0.186 0.000 1.321 397 T CA -0.557 61.630 62.100 0.146 0.000 1.067 397 T CB 1.642 70.542 68.868 0.052 0.000 1.235 397 T HN -0.085 nan 8.240 nan 0.000 0.479 398 L N 2.927 124.229 121.223 0.131 0.000 2.333 398 L HA 0.546 4.885 4.340 -0.002 0.000 0.280 398 L C -2.307 174.641 176.870 0.129 0.000 1.004 398 L CA -2.418 52.498 54.840 0.127 0.000 0.820 398 L CB 1.825 43.928 42.059 0.074 0.000 1.247 398 L HN 0.480 nan 8.230 nan 0.000 0.416 399 P HA 0.017 nan 4.420 nan 0.000 0.272 399 P C -2.180 175.200 177.300 0.133 0.000 1.239 399 P CA -0.649 62.456 63.100 0.008 0.000 0.807 399 P CB 0.043 31.715 31.700 -0.047 0.000 0.951 400 P HA -0.016 nan 4.420 nan 0.000 0.217 400 P C -0.333 176.984 177.300 0.028 0.000 1.154 400 P CA 1.005 64.093 63.100 -0.021 0.000 0.841 400 P CB 0.279 31.899 31.700 -0.133 0.000 0.790 401 V N 1.495 121.346 119.914 -0.105 0.000 2.313 401 V HA 0.216 4.335 4.120 -0.002 0.000 0.278 401 V C -0.055 176.026 176.094 -0.022 0.000 1.017 401 V CA -0.468 61.754 62.300 -0.130 0.000 0.823 401 V CB 1.302 32.790 31.823 -0.558 0.000 1.010 401 V HN 0.015 nan 8.190 nan 0.000 0.443 402 L N 5.659 126.954 121.223 0.119 0.000 2.270 402 L HA 0.452 4.790 4.340 -0.002 0.000 0.286 402 L C -0.329 176.698 176.870 0.261 0.000 1.059 402 L CA -0.544 54.351 54.840 0.091 0.000 0.839 402 L CB 0.340 42.305 42.059 -0.158 0.000 1.221 402 L HN 0.647 nan 8.230 nan 0.000 0.431 403 H N 5.777 124.999 119.070 0.253 0.000 2.864 403 H HA 0.296 4.851 4.556 -0.002 0.000 0.281 403 H C -0.305 175.109 175.328 0.144 0.000 1.093 403 H CA -0.155 56.022 56.048 0.214 0.000 1.453 403 H CB 0.730 30.622 29.762 0.217 0.000 1.462 403 H HN 0.426 nan 8.280 nan 0.000 0.480 404 L N 4.251 125.616 121.223 0.237 0.000 2.294 404 L HA 0.291 4.630 4.340 -0.002 0.000 0.283 404 L C -0.024 176.880 176.870 0.056 0.000 1.015 404 L CA -0.615 54.292 54.840 0.112 0.000 0.831 404 L CB 1.094 43.221 42.059 0.114 0.000 1.217 404 L HN 0.414 nan 8.230 nan 0.000 0.420 405 Q N 3.424 123.242 119.800 0.030 0.000 2.314 405 Q HA 0.505 4.844 4.340 -0.002 0.000 0.259 405 Q C -1.111 174.871 176.000 -0.031 0.000 0.951 405 Q CA -0.649 55.169 55.803 0.024 0.000 0.909 405 Q CB 2.080 30.856 28.738 0.063 0.000 1.236 405 Q HN 0.360 nan 8.270 nan 0.000 0.444 406 L N 2.499 123.691 121.223 -0.052 0.000 2.331 406 L HA 0.304 4.643 4.340 -0.002 0.000 0.278 406 L C -0.219 176.576 176.870 -0.125 0.000 1.106 406 L CA 0.002 54.734 54.840 -0.180 0.000 0.824 406 L CB 0.342 42.261 42.059 -0.234 0.000 1.142 406 L HN 0.639 nan 8.230 nan 0.000 0.443 407 M N 3.956 123.447 119.600 -0.182 0.000 2.261 407 M HA 0.273 4.752 4.480 -0.002 0.000 0.349 407 M C 0.856 177.036 176.300 -0.199 0.000 1.305 407 M CA 0.703 55.929 55.300 -0.123 0.000 1.240 407 M CB 0.026 32.569 32.600 -0.094 0.000 1.394 407 M HN 0.382 nan 8.290 nan 0.000 0.438 408 R N 1.459 121.785 120.500 -0.290 0.000 2.404 408 R HA 0.232 4.571 4.340 -0.002 0.000 0.237 408 R C -0.668 175.304 176.300 -0.547 0.000 0.907 408 R CA 0.159 55.986 56.100 -0.455 0.000 1.063 408 R CB 0.735 30.661 30.300 -0.623 0.000 1.134 408 R HN 0.353 nan 8.270 nan 0.000 0.529 409 F N 1.461 121.367 119.950 -0.074 0.000 2.308 409 F HA 0.462 4.988 4.527 -0.001 0.000 0.370 409 F C 0.194 175.975 175.800 -0.032 0.000 1.100 409 F CA -0.279 57.681 58.000 -0.067 0.000 1.108 409 F CB 0.772 39.717 39.000 -0.092 0.000 1.293 409 F HN -0.280 nan 8.300 nan 0.000 0.478 410 M N 1.709 121.385 119.600 0.128 0.000 2.704 410 M HA 0.364 4.843 4.480 -0.002 0.000 0.284 410 M C -1.511 174.866 176.300 0.129 0.000 1.275 410 M CA -1.107 54.258 55.300 0.108 0.000 0.811 410 M CB 2.607 35.236 32.600 0.048 0.000 1.741 410 M HN 0.318 nan 8.290 nan 0.000 0.458 411 Y N 1.442 121.744 120.300 0.005 0.000 2.454 411 Y HA 0.209 4.758 4.550 -0.002 0.000 0.345 411 Y C -0.095 175.797 175.900 -0.014 0.000 0.970 411 Y CA -0.261 57.837 58.100 -0.003 0.000 1.204 411 Y CB 0.358 38.814 38.460 -0.007 0.000 1.122 411 Y HN 0.538 nan 8.280 nan 0.000 0.514 412 D N 6.683 127.013 120.400 -0.116 0.000 2.390 412 D HA 0.007 4.646 4.640 -0.002 0.000 0.236 412 D C -1.609 174.705 176.300 0.023 0.000 1.189 412 D CA -1.456 52.506 54.000 -0.064 0.000 0.887 412 D CB 1.323 42.044 40.800 -0.132 0.000 1.198 412 D HN 0.336 nan 8.370 nan 0.000 0.444 413 P HA -0.011 nan 4.420 nan 0.000 0.214 413 P C -0.367 176.961 177.300 0.047 0.000 1.167 413 P CA 0.869 64.016 63.100 0.079 0.000 0.882 413 P CB 0.118 31.845 31.700 0.044 0.000 0.777 414 Q N -0.152 119.652 119.800 0.006 0.000 2.844 414 Q HA 0.318 4.657 4.340 -0.002 0.000 0.235 414 Q C 0.380 176.359 176.000 -0.035 0.000 1.336 414 Q CA 0.345 56.144 55.803 -0.007 0.000 1.026 414 Q CB 0.024 28.757 28.738 -0.007 0.000 1.513 414 Q HN 0.197 nan 8.270 nan 0.000 0.577 415 T N -0.089 114.436 114.554 -0.048 0.000 3.862 415 T HA -0.116 4.233 4.350 -0.002 0.000 0.336 415 T C -0.109 174.527 174.700 -0.105 0.000 0.879 415 T CA 0.770 62.822 62.100 -0.081 0.000 1.162 415 T CB -0.356 68.444 68.868 -0.113 0.000 1.015 415 T HN 0.692 nan 8.240 nan 0.000 0.597 416 D N 0.081 120.366 120.400 -0.191 0.000 2.983 416 D HA -0.100 4.539 4.640 -0.002 0.000 0.202 416 D C -0.390 175.652 176.300 -0.430 0.000 0.979 416 D CA 0.460 54.333 54.000 -0.213 0.000 0.987 416 D CB -1.483 39.289 40.800 -0.045 0.000 1.045 416 D HN 0.525 nan 8.370 nan 0.000 0.451 417 Q N 0.951 120.457 119.800 -0.490 0.000 2.259 417 Q HA 0.423 4.762 4.340 -0.002 0.000 0.249 417 Q C -0.080 175.592 176.000 -0.547 0.000 0.914 417 Q CA -0.077 55.471 55.803 -0.424 0.000 0.904 417 Q CB 0.728 29.296 28.738 -0.284 0.000 1.213 417 Q HN 0.326 nan 8.270 nan 0.000 0.428 418 N N 2.809 121.319 118.700 -0.316 0.000 2.678 418 N HA 0.209 4.948 4.740 -0.002 0.000 0.231 418 N C -0.583 174.857 175.510 -0.116 0.000 1.038 418 N CA -0.286 52.691 53.050 -0.121 0.000 0.932 418 N CB 0.600 39.148 38.487 0.103 0.000 1.176 418 N HN 0.300 nan 8.380 nan 0.000 0.511 419 I N 1.737 122.255 120.570 -0.087 0.000 2.664 419 I HA 0.261 4.430 4.170 -0.002 0.000 0.308 419 I C 0.493 176.634 176.117 0.039 0.000 0.984 419 I CA -0.483 60.785 61.300 -0.054 0.000 1.213 419 I CB 1.429 39.379 38.000 -0.083 0.000 1.379 419 I HN 0.342 nan 8.210 nan 0.000 0.501 420 K N 4.799 125.211 120.400 0.021 0.000 2.221 420 K HA 0.582 4.901 4.320 -0.002 0.000 0.258 420 K C -1.122 175.403 176.600 -0.125 0.000 0.944 420 K CA -0.558 55.688 56.287 -0.068 0.000 0.823 420 K CB 1.267 33.755 32.500 -0.020 0.000 1.113 420 K HN 0.449 nan 8.250 nan 0.000 0.431 421 I N 4.553 125.001 120.570 -0.203 0.000 2.291 421 I HA 0.127 4.296 4.170 -0.002 0.000 0.290 421 I C 0.339 176.372 176.117 -0.140 0.000 1.050 421 I CA -0.548 60.665 61.300 -0.144 0.000 1.245 421 I CB 0.952 38.864 38.000 -0.147 0.000 1.405 421 I HN 0.544 nan 8.210 nan 0.000 0.478 422 N N 4.892 123.550 118.700 -0.070 0.000 2.322 422 N HA 0.076 4.815 4.740 -0.002 0.000 0.216 422 N C 0.067 175.582 175.510 0.009 0.000 1.144 422 N CA 0.062 53.098 53.050 -0.024 0.000 0.830 422 N CB 0.145 38.641 38.487 0.014 0.000 1.034 422 N HN 0.590 nan 8.380 nan 0.000 0.484 423 D N 1.252 121.640 120.400 -0.020 0.000 2.346 423 D HA -0.060 4.579 4.640 -0.002 0.000 0.236 423 D C 0.878 177.214 176.300 0.060 0.000 1.259 423 D CA 0.308 54.301 54.000 -0.011 0.000 0.898 423 D CB 1.409 42.178 40.800 -0.051 0.000 1.178 423 D HN 0.139 nan 8.370 nan 0.000 0.457 424 R N 1.000 121.549 120.500 0.082 0.000 2.267 424 R HA 0.271 4.610 4.340 -0.002 0.000 0.319 424 R C -1.425 174.990 176.300 0.190 0.000 1.067 424 R CA -0.242 55.943 56.100 0.142 0.000 0.936 424 R CB 0.133 30.507 30.300 0.123 0.000 1.006 424 R HN 0.325 nan 8.270 nan 0.000 0.452 425 F N 2.930 122.890 119.950 0.016 0.000 2.540 425 F HA 0.368 4.894 4.527 -0.002 0.000 0.317 425 F C -0.858 174.858 175.800 -0.140 0.000 1.104 425 F CA -0.738 57.246 58.000 -0.027 0.000 0.913 425 F CB 2.047 41.052 39.000 0.007 0.000 1.170 425 F HN 0.575 nan 8.300 nan 0.000 0.450 426 E N 6.567 126.252 120.200 -0.858 0.000 2.176 426 E HA 0.328 4.676 4.350 -0.002 0.000 0.267 426 E C -1.395 174.783 176.600 -0.704 0.000 0.893 426 E CA -0.747 54.951 56.400 -1.170 0.000 0.761 426 E CB 2.006 31.098 29.700 -1.013 0.000 1.133 426 E HN 0.497 nan 8.360 nan 0.000 0.409 427 F N 1.401 121.012 119.950 -0.566 0.000 2.507 427 F HA 0.811 5.337 4.527 -0.002 0.000 0.327 427 F C -2.502 173.345 175.800 0.078 0.000 1.068 427 F CA -2.518 55.413 58.000 -0.115 0.000 0.965 427 F CB 1.119 40.207 39.000 0.146 0.000 1.192 427 F HN 0.223 nan 8.300 nan 0.000 0.476 428 P HA 0.340 nan 4.420 nan 0.000 0.291 428 P C -0.520 176.961 177.300 0.301 0.000 1.304 428 P CA -0.486 62.719 63.100 0.175 0.000 0.929 428 P CB 2.750 34.526 31.700 0.127 0.000 1.317 429 E N -0.606 119.711 120.200 0.196 0.000 2.152 429 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 429 E C 0.290 177.059 176.600 0.282 0.000 0.983 429 E CA 1.009 57.544 56.400 0.224 0.000 0.818 429 E CB 0.257 30.050 29.700 0.155 0.000 0.758 429 E HN 0.385 nan 8.360 nan 0.000 0.467 430 Q N 0.591 120.531 119.800 0.232 0.000 2.333 430 Q HA 0.359 4.698 4.340 -0.002 0.000 0.268 430 Q C -1.642 174.481 176.000 0.204 0.000 1.007 430 Q CA -0.734 55.195 55.803 0.211 0.000 0.810 430 Q CB 2.022 30.828 28.738 0.114 0.000 1.264 430 Q HN 0.077 nan 8.270 nan 0.000 0.452 431 L N 5.304 126.659 121.223 0.219 0.000 2.296 431 L HA 0.613 4.952 4.340 -0.002 0.000 0.286 431 L C -2.718 174.196 176.870 0.073 0.000 1.023 431 L CA -2.017 52.874 54.840 0.086 0.000 0.812 431 L CB 1.462 43.434 42.059 -0.145 0.000 1.223 431 L HN 0.379 nan 8.230 nan 0.000 0.421 432 P HA 0.425 nan 4.420 nan 0.000 0.301 432 P C -0.569 176.764 177.300 0.055 0.000 1.338 432 P CA -0.216 62.907 63.100 0.037 0.000 0.834 432 P CB 1.524 33.230 31.700 0.010 0.000 0.967 433 L N 2.657 123.906 121.223 0.044 0.000 3.515 433 L HA 0.152 4.491 4.340 -0.002 0.000 0.322 433 L C 0.729 177.617 176.870 0.030 0.000 1.225 433 L CA 0.571 55.423 54.840 0.020 0.000 1.104 433 L CB -0.000 41.951 42.059 -0.180 0.000 1.506 433 L HN 0.196 nan 8.230 nan 0.000 0.624 434 D N -0.917 119.489 120.400 0.010 0.000 2.355 434 D HA -0.144 4.495 4.640 -0.002 0.000 0.218 434 D C 1.101 177.376 176.300 -0.042 0.000 1.004 434 D CA 0.585 54.585 54.000 0.000 0.000 0.880 434 D CB 0.009 40.809 40.800 -0.001 0.000 0.911 434 D HN 0.465 nan 8.370 nan 0.000 0.528 435 E N -0.523 119.598 120.200 -0.131 0.000 2.416 435 E HA 0.076 4.425 4.350 -0.002 0.000 0.189 435 E C -0.012 176.251 176.600 -0.560 0.000 1.091 435 E CA 0.083 56.304 56.400 -0.297 0.000 0.889 435 E CB -0.544 28.948 29.700 -0.346 0.000 1.015 435 E HN 0.386 nan 8.360 nan 0.000 0.479 436 F N 0.280 120.228 119.950 -0.003 0.000 2.772 436 F HA 0.334 4.860 4.527 -0.002 0.000 0.316 436 F C -0.009 175.891 175.800 0.168 0.000 1.114 436 F CA -0.628 57.410 58.000 0.062 0.000 1.191 436 F CB 0.756 39.710 39.000 -0.076 0.000 1.065 436 F HN -0.076 nan 8.300 nan 0.000 0.534 437 L N 0.501 121.850 121.223 0.210 0.000 2.331 437 L HA 0.342 4.681 4.340 -0.002 0.000 0.275 437 L C 0.952 177.911 176.870 0.149 0.000 1.022 437 L CA -0.882 54.091 54.840 0.220 0.000 0.812 437 L CB 1.567 43.715 42.059 0.148 0.000 1.257 437 L HN -0.013 nan 8.230 nan 0.000 0.435 438 Q N 0.384 120.274 119.800 0.151 0.000 2.230 438 Q HA 0.054 4.393 4.340 -0.002 0.000 0.202 438 Q C -0.197 175.843 176.000 0.066 0.000 0.963 438 Q CA 1.331 57.196 55.803 0.102 0.000 0.866 438 Q CB -0.104 28.697 28.738 0.105 0.000 0.931 438 Q HN 0.235 nan 8.270 nan 0.000 0.452 439 K N 1.286 121.728 120.400 0.069 0.000 2.545 439 K HA 0.340 4.659 4.320 -0.002 0.000 0.252 439 K C -0.881 175.745 176.600 0.043 0.000 0.948 439 K CA -0.075 56.240 56.287 0.046 0.000 0.827 439 K CB 1.917 34.442 32.500 0.042 0.000 1.128 439 K HN 0.341 nan 8.250 nan 0.000 0.429 440 T N -0.969 113.601 114.554 0.026 0.000 2.944 440 T HA 0.396 4.745 4.350 -0.002 0.000 0.284 440 T C -0.390 174.315 174.700 0.009 0.000 1.010 440 T CA -0.668 61.443 62.100 0.018 0.000 1.025 440 T CB 1.631 70.502 68.868 0.004 0.000 1.079 440 T HN 0.426 nan 8.240 nan 0.000 0.516 441 D N 1.978 122.379 120.400 0.003 0.000 2.454 441 D HA 0.483 5.122 4.640 -0.002 0.000 0.247 441 D C -2.630 173.662 176.300 -0.013 0.000 1.129 441 D CA -1.941 52.057 54.000 -0.004 0.000 0.877 441 D CB 1.305 42.103 40.800 -0.003 0.000 1.082 441 D HN 0.251 nan 8.370 nan 0.000 0.537 442 P HA 0.103 nan 4.420 nan 0.000 0.272 442 P C 0.137 177.424 177.300 -0.022 0.000 1.248 442 P CA -0.077 63.012 63.100 -0.019 0.000 0.799 442 P CB 0.495 32.185 31.700 -0.016 0.000 0.997 443 K N -2.291 118.095 120.400 -0.025 0.000 3.467 443 K HA -0.222 4.097 4.320 -0.002 0.000 0.375 443 K C 0.229 176.808 176.600 -0.035 0.000 0.589 443 K CA 1.996 58.267 56.287 -0.027 0.000 1.651 443 K CB -1.417 31.070 32.500 -0.022 0.000 1.135 443 K HN 0.576 nan 8.250 nan 0.000 0.459 444 D N 0.584 120.962 120.400 -0.036 0.000 2.513 444 D HA 0.294 4.933 4.640 -0.002 0.000 0.295 444 D C -2.639 173.629 176.300 -0.053 0.000 1.202 444 D CA -1.995 51.975 54.000 -0.049 0.000 0.849 444 D CB 1.017 41.791 40.800 -0.044 0.000 1.116 444 D HN -0.079 nan 8.370 nan 0.000 0.502 445 P HA 0.257 nan 4.420 nan 0.000 0.286 445 P C -0.815 176.438 177.300 -0.079 0.000 1.278 445 P CA -0.283 62.782 63.100 -0.058 0.000 0.785 445 P CB 0.595 32.259 31.700 -0.060 0.000 1.269 446 A N 0.589 123.371 122.820 -0.063 0.000 2.893 446 A HA 0.414 4.733 4.320 -0.002 0.000 0.333 446 A C -0.793 176.764 177.584 -0.046 0.000 1.152 446 A CA -0.259 51.749 52.037 -0.048 0.000 0.782 446 A CB -0.558 18.479 19.000 0.061 0.000 1.108 446 A HN 0.346 nan 8.150 nan 0.000 0.469 447 N N 1.037 119.607 118.700 -0.217 0.000 2.410 447 N HA 0.499 5.237 4.740 -0.002 0.000 0.287 447 N C -1.550 173.779 175.510 -0.301 0.000 1.044 447 N CA -0.015 52.965 53.050 -0.115 0.000 0.881 447 N CB 1.554 40.000 38.487 -0.068 0.000 1.405 447 N HN 0.459 nan 8.380 nan 0.000 0.490 448 Y N 1.160 121.479 120.300 0.033 0.000 2.596 448 Y HA 0.644 5.193 4.550 -0.002 0.000 0.326 448 Y C 0.812 176.880 175.900 0.280 0.000 1.167 448 Y CA -0.994 57.191 58.100 0.141 0.000 1.246 448 Y CB 1.299 39.856 38.460 0.161 0.000 1.347 448 Y HN 0.336 nan 8.280 nan 0.000 0.515 449 I N -0.103 120.751 120.570 0.473 0.000 2.619 449 I HA 0.452 4.620 4.170 -0.002 0.000 0.292 449 I C -1.280 174.937 176.117 0.167 0.000 1.100 449 I CA -1.395 60.113 61.300 0.346 0.000 1.043 449 I CB 1.828 39.918 38.000 0.149 0.000 1.239 449 I HN 0.409 nan 8.210 nan 0.000 0.420 450 L N 4.464 125.656 121.223 -0.051 0.000 2.559 450 L HA 0.071 4.410 4.340 -0.002 0.000 0.282 450 L C 0.362 177.276 176.870 0.073 0.000 1.232 450 L CA 1.272 55.925 54.840 -0.312 0.000 0.885 450 L CB -0.004 42.079 42.059 0.041 0.000 1.131 450 L HN 0.846 nan 8.230 nan 0.000 0.498 451 H N 3.382 122.410 119.070 -0.070 0.000 3.436 451 H HA 0.651 5.205 4.556 -0.002 0.000 0.244 451 H C -0.680 174.657 175.328 0.015 0.000 1.009 451 H CA 0.394 56.404 56.048 -0.065 0.000 1.129 451 H CB 0.733 30.474 29.762 -0.036 0.000 1.473 451 H HN 0.722 nan 8.280 nan 0.000 0.510 452 A N 0.267 123.151 122.820 0.107 0.000 2.589 452 A HA 0.611 4.930 4.320 -0.002 0.000 0.296 452 A C -1.827 175.847 177.584 0.150 0.000 1.062 452 A CA -0.335 51.754 52.037 0.086 0.000 0.686 452 A CB 1.392 20.357 19.000 -0.057 0.000 1.282 452 A HN 0.059 nan 8.150 nan 0.000 0.404 453 V N 2.550 122.583 119.914 0.198 0.000 2.398 453 V HA 0.345 4.464 4.120 -0.002 0.000 0.282 453 V C -0.972 175.180 176.094 0.097 0.000 1.014 453 V CA -0.253 62.125 62.300 0.130 0.000 0.838 453 V CB 0.932 32.908 31.823 0.256 0.000 1.018 453 V HN 0.703 nan 8.190 nan 0.000 0.432 454 L N 5.130 126.287 121.223 -0.110 0.000 2.313 454 L HA 0.469 4.808 4.340 -0.002 0.000 0.282 454 L C 0.174 176.966 176.870 -0.129 0.000 1.092 454 L CA 0.542 55.278 54.840 -0.173 0.000 0.831 454 L CB 1.365 43.147 42.059 -0.462 0.000 1.159 454 L HN 0.501 nan 8.230 nan 0.000 0.442 455 V N 3.841 123.871 119.914 0.194 0.000 3.093 455 V HA 0.604 4.723 4.120 -0.002 0.000 0.320 455 V C -0.888 175.512 176.094 0.510 0.000 1.093 455 V CA -0.382 62.121 62.300 0.339 0.000 1.016 455 V CB 1.867 33.887 31.823 0.328 0.000 1.096 455 V HN 0.884 nan 8.190 nan 0.000 0.452 456 H N 1.993 121.239 119.070 0.294 0.000 3.085 456 H HA 0.452 5.007 4.556 -0.002 0.000 0.356 456 H C -1.639 173.716 175.328 0.045 0.000 1.178 456 H CA -0.187 55.900 56.048 0.066 0.000 1.214 456 H CB 2.009 31.752 29.762 -0.031 0.000 1.881 456 H HN 0.707 nan 8.280 nan 0.000 0.538 457 S N 2.311 117.701 115.700 -0.516 0.000 2.513 457 S HA 0.720 5.189 4.470 -0.002 0.000 0.299 457 S C -0.500 173.969 174.600 -0.217 0.000 1.087 457 S CA 0.384 58.453 58.200 -0.217 0.000 1.012 457 S CB 1.122 64.251 63.200 -0.118 0.000 1.044 457 S HN 1.253 nan 8.310 nan 0.000 0.485 458 G N 3.625 112.417 108.800 -0.012 0.000 3.444 458 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.685 458 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.685 458 G C -0.105 174.871 174.900 0.127 0.000 1.145 458 G CA -0.193 44.931 45.100 0.041 0.000 0.973 458 G HN 0.725 nan 8.290 nan 0.000 0.525 459 D N 0.933 121.377 120.400 0.074 0.000 2.389 459 D HA -0.080 4.559 4.640 -0.002 0.000 0.221 459 D C 1.037 177.381 176.300 0.074 0.000 0.974 459 D CA 1.080 55.117 54.000 0.061 0.000 0.923 459 D CB 0.083 40.898 40.800 0.025 0.000 0.892 459 D HN 0.535 nan 8.370 nan 0.000 0.518 460 N N -1.232 117.535 118.700 0.111 0.000 2.463 460 N HA 0.107 4.846 4.740 -0.002 0.000 0.270 460 N C 0.610 176.286 175.510 0.276 0.000 1.205 460 N CA -0.303 52.821 53.050 0.123 0.000 0.974 460 N CB 0.292 38.857 38.487 0.130 0.000 1.197 460 N HN 0.284 nan 8.380 nan 0.000 0.504 461 H N -2.258 116.878 119.070 0.109 0.000 2.555 461 H HA 0.394 4.949 4.556 -0.001 0.000 0.283 461 H C 0.299 175.668 175.328 0.067 0.000 1.037 461 H CA -0.828 55.259 56.048 0.065 0.000 1.169 461 H CB -0.014 29.746 29.762 -0.003 0.000 1.375 461 H HN 0.434 nan 8.280 nan 0.000 0.582 462 G N -1.386 107.600 108.800 0.309 0.000 2.733 462 G HA2 0.560 4.518 3.960 -0.002 0.000 0.288 462 G HA3 0.560 4.518 3.960 -0.002 0.000 0.288 462 G C -0.146 174.858 174.900 0.173 0.000 1.373 462 G CA -0.442 44.782 45.100 0.207 0.000 0.895 462 G HN 0.404 nan 8.290 nan 0.000 0.479 463 G N -0.905 107.937 108.800 0.070 0.000 1.849 463 G HA2 0.331 4.290 3.960 -0.002 0.000 0.066 463 G HA3 0.331 4.290 3.960 -0.002 0.000 0.066 463 G C -0.903 173.967 174.900 -0.050 0.000 0.986 463 G CA 0.448 45.497 45.100 -0.085 0.000 1.081 463 G HN 1.459 nan 8.290 nan 0.000 0.306 464 H N -0.573 118.239 119.070 -0.429 0.000 3.086 464 H HA 0.655 5.210 4.556 -0.002 0.000 0.353 464 H C -2.042 173.117 175.328 -0.282 0.000 1.134 464 H CA -0.900 55.015 56.048 -0.221 0.000 1.248 464 H CB 1.039 30.688 29.762 -0.188 0.000 1.878 464 H HN 0.446 nan 8.280 nan 0.000 0.527 465 Y N 3.971 124.084 120.300 -0.311 0.000 2.341 465 Y HA 0.571 5.120 4.550 -0.001 0.000 0.338 465 Y C -0.228 175.527 175.900 -0.242 0.000 0.965 465 Y CA -0.746 57.291 58.100 -0.106 0.000 1.108 465 Y CB 1.492 40.013 38.460 0.101 0.000 1.180 465 Y HN 0.341 nan 8.280 nan 0.000 0.458 466 V N 2.745 122.676 119.914 0.028 0.000 3.182 466 V HA 0.715 4.834 4.120 -0.002 0.000 0.311 466 V C -0.943 175.176 176.094 0.041 0.000 1.221 466 V CA -1.159 61.117 62.300 -0.040 0.000 1.060 466 V CB 2.274 34.020 31.823 -0.128 0.000 1.164 466 V HN 0.403 nan 8.190 nan 0.000 0.466 467 V N 0.311 120.193 119.914 -0.052 0.000 2.781 467 V HA 0.486 4.605 4.120 -0.002 0.000 0.289 467 V C -2.031 174.040 176.094 -0.037 0.000 1.275 467 V CA -0.339 61.954 62.300 -0.011 0.000 0.936 467 V CB 1.514 33.319 31.823 -0.030 0.000 1.074 467 V HN 0.703 nan 8.190 nan 0.000 0.444 468 Y N 6.253 126.647 120.300 0.155 0.000 2.320 468 Y HA 0.839 5.388 4.550 -0.001 0.000 0.324 468 Y C 0.204 176.281 175.900 0.295 0.000 1.190 468 Y CA -0.402 57.869 58.100 0.285 0.000 1.215 468 Y CB 1.746 40.359 38.460 0.255 0.000 1.221 468 Y HN 0.618 nan 8.280 nan 0.000 0.486 469 L N 1.402 122.923 121.223 0.496 0.000 2.671 469 L HA 0.383 4.721 4.340 -0.002 0.000 0.259 469 L C -1.295 175.398 176.870 -0.294 0.000 1.021 469 L CA -0.816 54.016 54.840 -0.013 0.000 0.871 469 L CB 2.489 44.281 42.059 -0.445 0.000 1.472 469 L HN 0.772 nan 8.230 nan 0.000 0.410 470 N N -1.278 116.914 118.700 -0.848 0.000 2.725 470 N HA 0.357 5.095 4.740 -0.002 0.000 0.248 470 N C -2.682 172.513 175.510 -0.525 0.000 1.402 470 N CA -1.321 51.215 53.050 -0.858 0.000 0.766 470 N CB 1.516 39.044 38.487 -1.598 0.000 1.223 470 N HN 0.145 nan 8.380 nan 0.000 0.515 471 P HA -0.287 nan 4.420 nan 0.000 0.219 471 P C 0.288 177.521 177.300 -0.112 0.000 1.158 471 P CA 1.777 64.552 63.100 -0.542 0.000 0.895 471 P CB 0.127 31.036 31.700 -1.318 0.000 0.792 472 K N -1.446 118.886 120.400 -0.113 0.000 2.577 472 K HA 0.368 4.687 4.320 -0.002 0.000 0.210 472 K C 0.960 177.509 176.600 -0.085 0.000 1.048 472 K CA 0.309 56.562 56.287 -0.056 0.000 1.188 472 K CB -0.886 31.602 32.500 -0.021 0.000 0.910 472 K HN 0.038 nan 8.250 nan 0.000 0.483 473 G N 3.107 111.844 108.800 -0.104 0.000 2.380 473 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.298 473 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.298 473 G C 0.364 175.195 174.900 -0.114 0.000 0.989 473 G CA 0.989 46.014 45.100 -0.125 0.000 0.836 473 G HN 0.769 nan 8.290 nan 0.000 0.511 474 D N -1.285 119.041 120.400 -0.123 0.000 2.348 474 D HA 0.283 4.922 4.640 -0.002 0.000 0.211 474 D C 1.849 178.113 176.300 -0.060 0.000 0.998 474 D CA 0.816 54.772 54.000 -0.074 0.000 0.873 474 D CB -0.498 40.270 40.800 -0.053 0.000 0.925 474 D HN 1.433 nan 8.370 nan 0.000 0.524 475 G N 0.012 108.731 108.800 -0.136 0.000 2.179 475 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 475 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 475 G C 0.152 175.029 174.900 -0.039 0.000 0.990 475 G CA -0.021 45.061 45.100 -0.029 0.000 0.646 475 G HN 0.440 nan 8.290 nan 0.000 0.517 476 K N 0.792 121.097 120.400 -0.158 0.000 2.262 476 K HA 0.588 4.907 4.320 -0.002 0.000 0.282 476 K C -0.134 176.365 176.600 -0.167 0.000 1.066 476 K CA -0.922 55.347 56.287 -0.030 0.000 0.901 476 K CB 0.077 32.581 32.500 0.006 0.000 1.089 476 K HN 0.241 nan 8.250 nan 0.000 0.476 477 W N 3.097 124.452 121.300 0.091 0.000 2.390 477 W HA 0.606 5.265 4.660 -0.002 0.000 0.362 477 W C -0.179 176.454 176.519 0.191 0.000 1.206 477 W CA -0.351 57.072 57.345 0.131 0.000 1.355 477 W CB 1.090 30.621 29.460 0.118 0.000 1.278 477 W HN 0.326 nan 8.180 nan 0.000 0.653 478 C N 1.024 120.659 119.300 0.560 0.000 3.171 478 C HA 0.364 4.823 4.460 -0.002 0.000 0.336 478 C C -0.836 174.475 174.990 0.536 0.000 1.198 478 C CA -1.439 57.852 59.018 0.456 0.000 1.319 478 C CB 1.539 29.540 27.740 0.434 0.000 1.682 478 C HN 0.624 nan 8.230 nan 0.000 0.497 479 K N 2.193 122.762 120.400 0.281 0.000 2.265 479 K HA 0.615 4.934 4.320 -0.002 0.000 0.267 479 K C -1.457 175.191 176.600 0.080 0.000 0.994 479 K CA -0.313 56.006 56.287 0.053 0.000 0.860 479 K CB 0.489 32.914 32.500 -0.125 0.000 1.099 479 K HN 0.500 nan 8.250 nan 0.000 0.448 480 F N 3.244 123.112 119.950 -0.137 0.000 2.395 480 F HA 0.133 4.658 4.527 -0.002 0.000 0.347 480 F C 0.330 176.078 175.800 -0.087 0.000 1.157 480 F CA -1.165 56.801 58.000 -0.057 0.000 1.272 480 F CB 0.420 39.422 39.000 0.003 0.000 1.607 480 F HN 0.474 nan 8.300 nan 0.000 0.571 481 D N 2.799 123.214 120.400 0.025 0.000 2.619 481 D HA 0.102 4.741 4.640 -0.002 0.000 0.224 481 D C 0.527 176.879 176.300 0.088 0.000 1.133 481 D CA 0.470 54.495 54.000 0.041 0.000 1.017 481 D CB -0.160 40.688 40.800 0.079 0.000 1.077 481 D HN 0.470 nan 8.370 nan 0.000 0.503 482 D N 0.837 121.285 120.400 0.080 0.000 4.578 482 D HA -0.232 4.407 4.640 -0.002 0.000 0.137 482 D C 0.447 176.776 176.300 0.048 0.000 0.706 482 D CA 1.612 55.660 54.000 0.081 0.000 1.148 482 D CB -0.873 40.009 40.800 0.136 0.000 0.624 482 D HN 0.621 nan 8.370 nan 0.000 0.567 483 D N 1.023 121.434 120.400 0.019 0.000 2.368 483 D HA 0.177 4.816 4.640 -0.002 0.000 0.218 483 D C 0.377 176.648 176.300 -0.047 0.000 1.112 483 D CA 0.225 54.228 54.000 0.005 0.000 0.834 483 D CB 0.538 41.355 40.800 0.028 0.000 0.953 483 D HN 0.130 nan 8.370 nan 0.000 0.505 484 V N 1.720 121.535 119.914 -0.166 0.000 2.266 484 V HA 0.145 4.264 4.120 -0.002 0.000 0.266 484 V C 0.005 175.920 176.094 -0.299 0.000 1.036 484 V CA -0.793 61.299 62.300 -0.348 0.000 0.828 484 V CB 1.402 32.764 31.823 -0.768 0.000 1.081 484 V HN -0.039 nan 8.190 nan 0.000 0.449 485 V N 3.289 123.103 119.914 -0.166 0.000 2.389 485 V HA 0.467 4.586 4.120 -0.002 0.000 0.264 485 V C 0.498 176.548 176.094 -0.073 0.000 1.049 485 V CA 0.142 62.278 62.300 -0.273 0.000 0.932 485 V CB 0.946 32.504 31.823 -0.441 0.000 1.011 485 V HN 0.799 nan 8.190 nan 0.000 0.475 486 S N 4.523 120.157 115.700 -0.109 0.000 2.648 486 S HA 0.679 5.148 4.470 -0.002 0.000 0.305 486 S C -0.279 174.373 174.600 0.087 0.000 1.094 486 S CA -0.973 57.228 58.200 0.002 0.000 0.983 486 S CB 1.963 65.080 63.200 -0.137 0.000 1.101 486 S HN 0.699 nan 8.310 nan 0.000 0.514 487 R N 0.074 120.651 120.500 0.129 0.000 2.404 487 R HA 0.648 4.987 4.340 -0.002 0.000 0.291 487 R C -0.535 175.862 176.300 0.160 0.000 1.025 487 R CA -0.330 55.869 56.100 0.165 0.000 0.991 487 R CB 0.406 30.796 30.300 0.151 0.000 1.053 487 R HN 0.933 nan 8.270 nan 0.000 0.479 488 C N -0.237 119.186 119.300 0.205 0.000 3.291 488 C HA 0.614 5.073 4.460 -0.002 0.000 0.316 488 C C 0.335 175.412 174.990 0.145 0.000 1.391 488 C CA -0.891 58.228 59.018 0.168 0.000 1.394 488 C CB 1.360 29.234 27.740 0.223 0.000 1.744 488 C HN 0.799 nan 8.230 nan 0.000 0.461 489 T N -0.126 114.452 114.554 0.041 0.000 2.788 489 T HA 0.289 4.638 4.350 -0.002 0.000 0.280 489 T C 1.129 175.737 174.700 -0.153 0.000 0.984 489 T CA -0.058 62.031 62.100 -0.019 0.000 0.972 489 T CB 0.606 69.431 68.868 -0.072 0.000 1.039 489 T HN 0.795 nan 8.240 nan 0.000 0.530 490 K N 0.606 120.890 120.400 -0.195 0.000 2.001 490 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 490 K C 2.040 178.327 176.600 -0.521 0.000 1.048 490 K CA 1.516 57.538 56.287 -0.441 0.000 0.932 490 K CB -0.203 32.145 32.500 -0.253 0.000 0.715 490 K HN 0.614 nan 8.250 nan 0.000 0.437 491 E N 0.777 120.732 120.200 -0.408 0.000 2.492 491 E HA -0.176 4.173 4.350 -0.002 0.000 0.204 491 E C 1.098 177.294 176.600 -0.672 0.000 1.073 491 E CA 0.932 57.035 56.400 -0.495 0.000 0.887 491 E CB 0.086 29.536 29.700 -0.416 0.000 0.813 491 E HN 0.287 nan 8.360 nan 0.000 0.562 492 E N -1.584 118.270 120.200 -0.576 0.000 2.307 492 E HA 0.113 4.462 4.350 -0.002 0.000 0.195 492 E C 1.563 177.733 176.600 -0.717 0.000 0.975 492 E CA 0.544 56.645 56.400 -0.498 0.000 0.878 492 E CB 0.410 29.962 29.700 -0.246 0.000 0.845 492 E HN 0.237 nan 8.360 nan 0.000 0.488 493 A N -0.012 122.252 122.820 -0.927 0.000 2.085 493 A HA 0.191 4.510 4.320 -0.002 0.000 0.208 493 A C 1.564 178.695 177.584 -0.755 0.000 1.191 493 A CA 0.261 51.542 52.037 -1.261 0.000 0.799 493 A CB 0.230 18.504 19.000 -1.210 0.000 0.877 493 A HN 0.016 nan 8.150 nan 0.000 0.473 494 I N -1.139 118.994 120.570 -0.728 0.000 5.826 494 I HA 0.135 4.304 4.170 -0.002 0.000 0.231 494 I C 1.580 177.197 176.117 -0.832 0.000 0.892 494 I CA 0.113 61.000 61.300 -0.689 0.000 1.799 494 I CB -0.301 37.304 38.000 -0.660 0.000 1.433 494 I HN 0.048 nan 8.210 nan 0.000 0.466 495 E N 0.460 120.087 120.200 -0.954 0.000 2.449 495 E HA -0.279 4.070 4.350 -0.002 0.000 0.206 495 E C 1.196 177.447 176.600 -0.583 0.000 1.064 495 E CA 1.186 56.934 56.400 -1.087 0.000 0.875 495 E CB -0.303 29.042 29.700 -0.591 0.000 0.796 495 E HN 0.350 nan 8.360 nan 0.000 0.550 496 H N -1.611 117.132 119.070 -0.545 0.000 2.622 496 H HA 0.232 4.787 4.556 -0.002 0.000 0.269 496 H C 0.391 175.632 175.328 -0.146 0.000 0.977 496 H CA 0.172 56.043 56.048 -0.295 0.000 1.179 496 H CB 0.527 30.125 29.762 -0.273 0.000 1.458 496 H HN -0.003 nan 8.280 nan 0.000 0.531 497 N N -0.527 118.177 118.700 0.007 0.000 2.234 497 N HA 0.032 4.771 4.740 -0.002 0.000 0.227 497 N C -0.596 175.194 175.510 0.467 0.000 1.151 497 N CA -0.022 53.166 53.050 0.230 0.000 0.865 497 N CB 0.082 38.753 38.487 0.308 0.000 1.066 497 N HN 0.342 nan 8.380 nan 0.000 0.515 498 Y N 0.710 121.101 120.300 0.152 0.000 2.851 498 Y HA 0.158 4.707 4.550 -0.002 0.000 0.369 498 Y C 1.778 177.762 175.900 0.141 0.000 1.226 498 Y CA -0.608 57.590 58.100 0.163 0.000 1.949 498 Y CB -0.554 37.932 38.460 0.045 0.000 2.059 498 Y HN 0.157 nan 8.280 nan 0.000 0.420 499 G N 1.214 110.192 108.800 0.297 0.000 2.596 499 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.304 499 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.304 499 G C 0.133 175.115 174.900 0.136 0.000 1.189 499 G CA -0.181 45.031 45.100 0.187 0.000 0.986 499 G HN 1.316 nan 8.290 nan 0.000 0.548 500 G N -1.749 107.127 108.800 0.128 0.000 2.621 500 G HA2 0.524 4.483 3.960 -0.002 0.000 0.355 500 G HA3 0.524 4.483 3.960 -0.002 0.000 0.355 500 G C -0.697 174.295 174.900 0.153 0.000 1.509 500 G CA 0.754 45.923 45.100 0.116 0.000 1.000 500 G HN 1.452 nan 8.290 nan 0.000 0.646 511 T N 3.752 118.332 114.554 0.044 0.000 3.237 511 T HA 0.637 4.986 4.350 -0.002 0.000 0.319 511 T C -1.094 173.666 174.700 0.100 0.000 1.037 511 T CA 0.010 62.144 62.100 0.056 0.000 1.048 511 T CB 1.314 70.195 68.868 0.021 0.000 1.081 511 T HN 0.802 nan 8.240 nan 0.000 0.455 512 N N 0.749 119.543 118.700 0.156 0.000 3.308 512 N HA 0.615 5.354 4.740 -0.002 0.000 0.276 512 N C -1.462 174.208 175.510 0.267 0.000 1.533 512 N CA -1.187 51.984 53.050 0.202 0.000 0.878 512 N CB 1.414 40.008 38.487 0.178 0.000 1.566 512 N HN 0.620 nan 8.380 nan 0.000 0.546 513 A N -0.119 122.850 122.820 0.248 0.000 2.309 513 A HA 0.537 4.856 4.320 -0.002 0.000 0.298 513 A C -0.479 177.197 177.584 0.153 0.000 1.165 513 A CA -0.507 51.629 52.037 0.165 0.000 0.821 513 A CB -0.282 18.730 19.000 0.021 0.000 1.102 513 A HN 0.780 nan 8.150 nan 0.000 0.500 514 Y N 0.382 120.706 120.300 0.040 0.000 2.526 514 Y HA 0.556 5.105 4.550 -0.002 0.000 0.265 514 Y C 0.199 176.097 175.900 -0.004 0.000 1.092 514 Y CA -0.332 57.771 58.100 0.005 0.000 1.277 514 Y CB 0.176 38.708 38.460 0.121 0.000 1.228 514 Y HN 0.515 nan 8.280 nan 0.000 0.507 515 M N 1.300 120.639 119.600 -0.436 0.000 2.690 515 M HA 0.707 5.186 4.480 -0.002 0.000 0.302 515 M C -2.275 173.890 176.300 -0.226 0.000 1.234 515 M CA -0.863 54.272 55.300 -0.276 0.000 0.853 515 M CB 2.873 35.272 32.600 -0.335 0.000 1.748 515 M HN 0.161 nan 8.290 nan 0.000 0.469 516 L N 2.153 123.336 121.223 -0.066 0.000 2.466 516 L HA 0.719 5.058 4.340 -0.002 0.000 0.258 516 L C -1.547 175.441 176.870 0.197 0.000 0.973 516 L CA -1.040 53.816 54.840 0.027 0.000 0.826 516 L CB 2.564 44.682 42.059 0.099 0.000 1.372 516 L HN 0.453 nan 8.230 nan 0.000 0.409 517 V N 1.428 121.462 119.914 0.200 0.000 2.487 517 V HA 0.524 4.643 4.120 -0.002 0.000 0.298 517 V C -1.337 174.910 176.094 0.256 0.000 1.028 517 V CA -0.631 61.877 62.300 0.346 0.000 0.860 517 V CB 1.785 33.831 31.823 0.371 0.000 0.991 517 V HN 0.442 nan 8.190 nan 0.000 0.427 518 Y N 3.785 124.244 120.300 0.264 0.000 2.499 518 Y HA 0.685 5.234 4.550 -0.002 0.000 0.347 518 Y C -0.011 176.064 175.900 0.292 0.000 0.987 518 Y CA -0.776 57.489 58.100 0.277 0.000 1.044 518 Y CB 2.159 40.769 38.460 0.250 0.000 1.245 518 Y HN 0.420 nan 8.280 nan 0.000 0.461 519 I N 2.651 123.448 120.570 0.379 0.000 2.569 519 I HA 0.422 4.591 4.170 -0.002 0.000 0.296 519 I C -0.171 175.972 176.117 0.043 0.000 1.028 519 I CA -1.131 60.274 61.300 0.174 0.000 1.082 519 I CB 2.011 39.959 38.000 -0.087 0.000 1.264 519 I HN 0.481 nan 8.210 nan 0.000 0.429 520 R N 3.168 123.528 120.500 -0.235 0.000 2.590 520 R HA -0.009 4.330 4.340 -0.002 0.000 0.274 520 R C 1.186 177.300 176.300 -0.310 0.000 1.061 520 R CA 0.190 55.898 56.100 -0.653 0.000 1.081 520 R CB 0.661 30.587 30.300 -0.624 0.000 0.984 520 R HN 0.661 nan 8.270 nan 0.000 0.448 521 E N 1.080 121.114 120.200 -0.276 0.000 2.209 521 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 521 E C 0.969 177.491 176.600 -0.130 0.000 0.993 521 E CA 1.728 58.038 56.400 -0.150 0.000 0.819 521 E CB 0.247 29.878 29.700 -0.115 0.000 0.745 521 E HN 0.708 nan 8.360 nan 0.000 0.477 522 S N -0.692 114.917 115.700 -0.151 0.000 2.486 522 S HA 0.082 4.551 4.470 -0.002 0.000 0.220 522 S C 1.467 176.003 174.600 -0.106 0.000 1.011 522 S CA 0.073 58.205 58.200 -0.113 0.000 0.921 522 S CB 0.243 63.378 63.200 -0.107 0.000 0.785 522 S HN -0.016 nan 8.310 nan 0.000 0.517 523 K N 0.600 120.923 120.400 -0.129 0.000 2.373 523 K HA 0.486 4.805 4.320 -0.002 0.000 0.202 523 K C 1.068 177.598 176.600 -0.116 0.000 1.025 523 K CA -0.203 56.016 56.287 -0.114 0.000 1.115 523 K CB -0.116 32.311 32.500 -0.121 0.000 0.858 523 K HN 0.173 nan 8.250 nan 0.000 0.525 524 L N 1.019 122.171 121.223 -0.118 0.000 1.944 524 L HA -0.292 4.046 4.340 -0.002 0.000 0.218 524 L C 2.089 178.895 176.870 -0.108 0.000 1.075 524 L CA 2.404 57.170 54.840 -0.123 0.000 0.767 524 L CB -1.063 40.931 42.059 -0.109 0.000 0.890 524 L HN 0.385 nan 8.230 nan 0.000 0.434 525 S N -1.322 114.328 115.700 -0.083 0.000 2.413 525 S HA -0.345 4.124 4.470 -0.002 0.000 0.237 525 S C 1.930 176.491 174.600 -0.064 0.000 1.044 525 S CA 1.840 60.001 58.200 -0.066 0.000 1.024 525 S CB -0.801 62.369 63.200 -0.050 0.000 0.829 525 S HN 0.684 nan 8.310 nan 0.000 0.475 526 E N 0.561 120.719 120.200 -0.070 0.000 2.051 526 E HA -0.068 4.281 4.350 -0.002 0.000 0.189 526 E C 1.958 178.511 176.600 -0.077 0.000 0.979 526 E CA 1.194 57.555 56.400 -0.065 0.000 0.803 526 E CB -0.182 29.480 29.700 -0.064 0.000 0.761 526 E HN 0.458 nan 8.360 nan 0.000 0.451 527 V N 1.547 121.399 119.914 -0.103 0.000 2.490 527 V HA -0.198 3.921 4.120 -0.002 0.000 0.250 527 V C 1.938 177.967 176.094 -0.107 0.000 1.061 527 V CA 1.268 63.495 62.300 -0.122 0.000 1.064 527 V CB -0.369 31.355 31.823 -0.164 0.000 0.670 527 V HN 0.349 nan 8.190 nan 0.000 0.461 528 L N 0.321 121.480 121.223 -0.106 0.000 2.978 528 L HA 0.233 4.572 4.340 -0.002 0.000 0.239 528 L C 0.880 177.720 176.870 -0.049 0.000 1.293 528 L CA -0.204 54.587 54.840 -0.081 0.000 1.085 528 L CB -0.424 41.572 42.059 -0.105 0.000 1.432 528 L HN 0.395 nan 8.230 nan 0.000 0.512 529 Q N 0.937 120.709 119.800 -0.045 0.000 2.858 529 Q HA 0.044 4.383 4.340 -0.002 0.000 0.253 529 Q C 0.525 176.518 176.000 -0.011 0.000 1.191 529 Q CA 0.424 56.211 55.803 -0.026 0.000 1.077 529 Q CB 0.523 29.249 28.738 -0.021 0.000 1.356 529 Q HN 0.487 nan 8.270 nan 0.000 0.576 530 A N 0.576 123.399 122.820 0.004 0.000 2.301 530 A HA 0.465 4.784 4.320 -0.002 0.000 0.298 530 A C -0.380 177.223 177.584 0.032 0.000 1.185 530 A CA -0.700 51.349 52.037 0.020 0.000 0.830 530 A CB 0.414 19.429 19.000 0.024 0.000 1.112 530 A HN 0.416 nan 8.150 nan 0.000 0.508 531 V N 1.439 121.377 119.914 0.040 0.000 2.481 531 V HA 0.814 4.933 4.120 -0.002 0.000 0.286 531 V C 0.180 176.322 176.094 0.080 0.000 1.042 531 V CA -0.145 62.192 62.300 0.061 0.000 0.928 531 V CB 0.668 32.518 31.823 0.046 0.000 0.986 531 V HN 1.025 nan 8.190 nan 0.000 0.462 532 T N -0.859 113.759 114.554 0.106 0.000 2.909 532 T HA 0.409 4.758 4.350 -0.002 0.000 0.299 532 T C 0.119 174.866 174.700 0.079 0.000 1.073 532 T CA -0.560 61.594 62.100 0.090 0.000 0.999 532 T CB 1.840 70.780 68.868 0.120 0.000 1.098 532 T HN 0.489 nan 8.240 nan 0.000 0.477 533 D N 0.067 120.462 120.400 -0.008 0.000 2.311 533 D HA -0.084 4.555 4.640 -0.002 0.000 0.212 533 D C 0.915 177.116 176.300 -0.165 0.000 0.972 533 D CA 1.097 55.057 54.000 -0.066 0.000 0.887 533 D CB -0.072 40.647 40.800 -0.135 0.000 0.915 533 D HN 0.580 nan 8.370 nan 0.000 0.497 534 H N -0.160 118.962 119.070 0.085 0.000 2.605 534 H HA 0.141 4.696 4.556 -0.002 0.000 0.308 534 H C 0.464 175.839 175.328 0.078 0.000 1.080 534 H CA 0.113 56.203 56.048 0.071 0.000 1.119 534 H CB 0.498 30.294 29.762 0.057 0.000 1.479 534 H HN 0.175 nan 8.280 nan 0.000 0.537 535 D N -0.028 120.472 120.400 0.167 0.000 2.514 535 D HA 0.081 4.720 4.640 -0.002 0.000 0.249 535 D C 0.908 177.302 176.300 0.158 0.000 1.036 535 D CA 0.040 54.151 54.000 0.184 0.000 0.911 535 D CB 1.285 42.229 40.800 0.241 0.000 1.145 535 D HN 0.274 nan 8.370 nan 0.000 0.495 536 I N 3.416 124.018 120.570 0.052 0.000 2.662 536 I HA -0.033 4.136 4.170 -0.002 0.000 0.285 536 I C -1.300 174.827 176.117 0.016 0.000 1.161 536 I CA -1.175 60.070 61.300 -0.091 0.000 1.415 536 I CB 0.203 38.061 38.000 -0.238 0.000 1.385 536 I HN -0.172 nan 8.210 nan 0.000 0.552 537 P HA -0.318 nan 4.420 nan 0.000 0.240 537 P C 0.828 178.155 177.300 0.044 0.000 0.765 537 P CA 1.843 64.971 63.100 0.048 0.000 1.100 537 P CB 0.081 31.801 31.700 0.033 0.000 0.753 538 Q N -5.907 113.906 119.800 0.022 0.000 7.942 538 Q HA -0.120 4.218 4.340 -0.002 0.000 0.369 538 Q C 1.618 177.616 176.000 -0.004 0.000 0.943 538 Q CA 0.056 55.872 55.803 0.023 0.000 0.541 538 Q CB -1.244 27.518 28.738 0.040 0.000 0.165 538 Q HN -0.053 nan 8.270 nan 0.000 0.898 539 Q N 1.326 121.125 119.800 -0.000 0.000 2.297 539 Q HA -0.114 4.225 4.340 -0.002 0.000 0.208 539 Q C 1.903 177.883 176.000 -0.034 0.000 0.981 539 Q CA 1.216 57.011 55.803 -0.013 0.000 0.876 539 Q CB -0.105 28.631 28.738 -0.004 0.000 0.921 539 Q HN 0.471 nan 8.270 nan 0.000 0.446 540 L N 0.137 121.337 121.223 -0.037 0.000 2.023 540 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 540 L C 2.088 178.873 176.870 -0.142 0.000 1.073 540 L CA 1.127 55.926 54.840 -0.068 0.000 0.745 540 L CB -0.530 41.503 42.059 -0.044 0.000 0.900 540 L HN 0.020 nan 8.230 nan 0.000 0.435 541 V N 0.700 120.530 119.914 -0.140 0.000 2.453 541 V HA -0.305 3.814 4.120 -0.002 0.000 0.252 541 V C 2.473 178.444 176.094 -0.204 0.000 1.068 541 V CA 1.994 64.155 62.300 -0.230 0.000 1.070 541 V CB -0.742 31.033 31.823 -0.080 0.000 0.664 541 V HN 0.506 nan 8.190 nan 0.000 0.461 542 E N -0.033 120.097 120.200 -0.117 0.000 2.028 542 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 542 E C 2.458 179.000 176.600 -0.097 0.000 0.984 542 E CA 1.028 57.376 56.400 -0.088 0.000 0.800 542 E CB -0.221 29.450 29.700 -0.049 0.000 0.758 542 E HN 0.487 nan 8.360 nan 0.000 0.448 543 R N 0.746 121.191 120.500 -0.093 0.000 2.073 543 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 543 R C 2.207 178.439 176.300 -0.113 0.000 1.134 543 R CA 0.959 57.009 56.100 -0.083 0.000 0.952 543 R CB -0.143 30.117 30.300 -0.066 0.000 0.850 543 R HN 0.102 nan 8.270 nan 0.000 0.433 544 L N 1.387 122.506 121.223 -0.174 0.000 2.187 544 L HA -0.156 4.183 4.340 -0.002 0.000 0.213 544 L C 2.210 178.960 176.870 -0.200 0.000 1.100 544 L CA 1.653 56.357 54.840 -0.227 0.000 0.765 544 L CB -0.808 40.995 42.059 -0.427 0.000 0.904 544 L HN 0.328 nan 8.230 nan 0.000 0.437 545 Q N -1.030 118.664 119.800 -0.177 0.000 2.033 545 Q HA -0.220 4.119 4.340 -0.002 0.000 0.196 545 Q C 2.024 177.976 176.000 -0.080 0.000 0.970 545 Q CA 1.484 57.212 55.803 -0.124 0.000 0.828 545 Q CB 0.091 28.767 28.738 -0.103 0.000 0.895 545 Q HN 0.559 nan 8.270 nan 0.000 0.440 546 E N 1.410 121.568 120.200 -0.069 0.000 2.021 546 E HA -0.312 4.037 4.350 -0.002 0.000 0.200 546 E C 1.785 178.357 176.600 -0.046 0.000 1.015 546 E CA 1.895 58.266 56.400 -0.049 0.000 0.824 546 E CB -0.187 29.488 29.700 -0.042 0.000 0.762 546 E HN 0.382 nan 8.360 nan 0.000 0.454 547 E N -0.027 120.142 120.200 -0.053 0.000 2.284 547 E HA -0.225 4.124 4.350 -0.002 0.000 0.200 547 E C 0.784 177.358 176.600 -0.043 0.000 1.008 547 E CA 1.140 57.513 56.400 -0.046 0.000 0.829 547 E CB 0.017 29.686 29.700 -0.051 0.000 0.744 547 E HN -0.053 nan 8.360 nan 0.000 0.491 548 K N 0.486 120.855 120.400 -0.052 0.000 3.127 548 K HA 0.144 4.463 4.320 -0.002 0.000 0.236 548 K C 0.327 176.908 176.600 -0.031 0.000 1.271 548 K CA -0.005 56.257 56.287 -0.041 0.000 1.224 548 K CB 0.298 32.768 32.500 -0.050 0.000 1.482 548 K HN 0.474 nan 8.250 nan 0.000 0.435 549 R N -1.724 118.760 120.500 -0.026 0.000 2.771 549 R HA 0.206 4.545 4.340 -0.002 0.000 0.177 549 R C 0.177 176.467 176.300 -0.016 0.000 0.937 549 R CA -0.435 55.654 56.100 -0.019 0.000 1.536 549 R CB 0.136 30.423 30.300 -0.021 0.000 1.696 549 R HN -0.099 nan 8.270 nan 0.000 0.550 550 I N 3.879 124.438 120.570 -0.019 0.000 2.406 550 I HA 0.192 4.361 4.170 -0.002 0.000 0.293 550 I C 0.382 176.491 176.117 -0.014 0.000 1.101 550 I CA 0.534 61.824 61.300 -0.016 0.000 1.334 550 I CB -0.604 37.384 38.000 -0.019 0.000 1.421 550 I HN 0.534 nan 8.210 nan 0.000 0.513 551 E N 0.000 120.193 120.200 -0.011 0.000 2.725 551 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 551 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 551 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 551 E HN 0.000 nan 8.360 nan 0.000 0.440