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 3nss_1_A DATA FIRST_RESID 82 DATA SEQUENCE SVKLAGNSSL cPVSGWAIYS KDNSVRIGSK GDVFVIREPF IScSPLEcRT DATA SEQUENCE FFLTQGALLN DKHSNGTIKD RSPYRTLMSC PIGEVPSYNS RFESVAWSAS DATA SEQUENCE AcHDGINWLT IGISGPDNGA VAVLKYNGII TDTIKSWRNN ILRTQESEcA DATA SEQUENCE cVNGScFTVM TDGPSNGQAS YKIFRIEKGK IVKSVEMNAP NYHYEEcScY DATA SEQUENCE PDSSEITcVc RDNWHGSNRP WVSFNXQNLE YQIGYIcSGI FGDNPRPNDK DATA SEQUENCE TGXScXXGPV SSNGANGVKG FSFKYGNGVW IGRTKSISSR NGFEMIWDPN DATA SEQUENCE GWTGTDNNFS IXKQDIVGIN EWSGYSGSFV LTGLDcIRPc FWVELIRGRP DATA SEQUENCE KEXNTIWTSG SSISFcGVNS DTVGWSWPDG AELPFTID 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.618 174.600 0.031 0.000 1.055 82 S CA 0.000 58.217 58.200 0.029 0.000 1.107 82 S CB 0.000 63.221 63.200 0.036 0.000 0.593 83 V N 3.998 123.931 119.914 0.032 0.000 2.709 83 V HA 0.508 4.632 4.120 0.005 0.000 0.308 83 V C -0.028 176.091 176.094 0.041 0.000 1.062 83 V CA -1.228 61.091 62.300 0.032 0.000 0.901 83 V CB 2.194 34.032 31.823 0.024 0.000 1.003 83 V HN 0.887 nan 8.190 nan 0.000 0.425 84 K N 4.063 124.488 120.400 0.043 0.000 2.355 84 K HA 0.462 4.785 4.320 0.005 0.000 0.270 84 K C -0.554 176.076 176.600 0.049 0.000 1.003 84 K CA -0.480 55.838 56.287 0.050 0.000 0.957 84 K CB 0.735 33.262 32.500 0.046 0.000 0.939 84 K HN 0.487 nan 8.250 nan 0.000 0.482 85 L N 2.349 123.607 121.223 0.060 0.000 2.453 85 L HA -0.001 4.342 4.340 0.005 0.000 0.272 85 L C 1.563 178.468 176.870 0.058 0.000 1.182 85 L CA -0.221 54.654 54.840 0.058 0.000 0.858 85 L CB 0.813 42.915 42.059 0.071 0.000 1.120 85 L HN 0.976 nan 8.230 nan 0.000 0.474 86 A N 3.046 125.894 122.820 0.047 0.000 1.840 86 A HA 0.106 4.429 4.320 0.005 0.000 0.214 86 A C 1.750 179.366 177.584 0.053 0.000 1.198 86 A CA 1.165 53.228 52.037 0.045 0.000 0.608 86 A CB -0.855 18.164 19.000 0.031 0.000 0.839 86 A HN 1.146 nan 8.150 nan 0.000 0.443 87 G N -0.100 108.730 108.800 0.051 0.000 2.160 87 G HA2 -0.324 3.639 3.960 0.005 0.000 0.251 87 G HA3 -0.324 3.639 3.960 0.005 0.000 0.251 87 G C 0.343 175.263 174.900 0.034 0.000 1.008 87 G CA 1.011 46.144 45.100 0.055 0.000 0.724 87 G HN 1.013 nan 8.290 nan 0.000 0.514 88 N N 0.061 118.775 118.700 0.024 0.000 2.236 88 N HA 0.142 4.885 4.740 0.005 0.000 0.196 88 N C 1.033 176.546 175.510 0.004 0.000 1.114 88 N CA 0.874 53.931 53.050 0.012 0.000 0.859 88 N CB -0.126 38.369 38.487 0.014 0.000 0.982 88 N HN 0.824 nan 8.380 nan 0.000 0.493 89 S N -0.523 115.181 115.700 0.006 0.000 2.669 89 S HA 0.550 5.023 4.470 0.005 0.000 0.270 89 S C 0.183 174.780 174.600 -0.005 0.000 1.225 89 S CA -0.675 57.525 58.200 -0.001 0.000 0.991 89 S CB 1.116 64.315 63.200 -0.002 0.000 0.987 89 S HN 0.106 nan 8.310 nan 0.000 0.552 90 S N 0.410 116.104 115.700 -0.009 0.000 2.652 90 S HA 0.380 4.853 4.470 0.005 0.000 0.270 90 S C 0.196 174.785 174.600 -0.020 0.000 1.243 90 S CA -0.800 57.391 58.200 -0.014 0.000 0.999 90 S CB 0.103 63.300 63.200 -0.006 0.000 0.973 90 S HN 0.604 nan 8.310 nan 0.000 0.544 91 L N 1.323 122.520 121.223 -0.044 0.000 2.485 91 L HA 0.076 4.419 4.340 0.005 0.000 0.275 91 L C -0.141 176.745 176.870 0.027 0.000 1.207 91 L CA -0.449 54.346 54.840 -0.075 0.000 0.855 91 L CB 0.036 41.937 42.059 -0.264 0.000 1.114 91 L HN 0.700 nan 8.230 nan 0.000 0.485 92 c N 4.990 123.575 118.600 -0.024 0.000 2.627 92 c HA 0.182 4.755 4.570 0.005 0.000 0.404 92 c C -1.768 172.320 174.090 -0.003 0.000 1.340 92 c CA -1.259 55.045 56.329 -0.041 0.000 1.758 92 c CB -0.623 41.809 42.510 -0.129 0.000 2.501 92 c HN 0.483 nan 8.230 nan 0.000 0.588 93 P HA 0.267 nan 4.420 nan 0.000 0.268 93 P C -0.385 176.686 177.300 -0.381 0.000 1.204 93 P CA 0.292 63.214 63.100 -0.296 0.000 0.768 93 P CB 0.409 31.967 31.700 -0.237 0.000 0.842 94 V N -0.184 119.407 119.914 -0.538 0.000 2.962 94 V HA 0.625 4.748 4.120 0.005 0.000 0.313 94 V C 0.725 176.549 176.094 -0.451 0.000 1.099 94 V CA -0.335 61.629 62.300 -0.560 0.000 0.971 94 V CB 1.917 33.202 31.823 -0.897 0.000 1.028 94 V HN 0.490 nan 8.190 nan 0.000 0.430 95 S N 1.092 116.568 115.700 -0.374 0.000 2.502 95 S HA 0.686 5.159 4.470 0.005 0.000 0.215 95 S C 0.759 175.292 174.600 -0.113 0.000 1.009 95 S CA 0.373 58.471 58.200 -0.170 0.000 0.908 95 S CB 0.277 63.395 63.200 -0.136 0.000 0.801 95 S HN 2.001 nan 8.310 nan 0.000 0.505 96 G N -0.346 108.174 108.800 -0.466 0.000 2.495 96 G HA2 0.485 4.448 3.960 0.005 0.000 0.294 96 G HA3 0.485 4.448 3.960 0.005 0.000 0.294 96 G C -2.401 172.033 174.900 -0.776 0.000 1.397 96 G CA -1.109 43.727 45.100 -0.441 0.000 0.790 96 G HN 0.258 nan 8.290 nan 0.000 0.486 97 W N 0.219 121.497 121.300 -0.036 0.000 2.600 97 W HA 0.698 5.361 4.660 0.005 0.000 0.325 97 W C 0.167 176.788 176.519 0.169 0.000 1.034 97 W CA -0.670 56.695 57.345 0.033 0.000 1.226 97 W CB 2.361 31.881 29.460 0.100 0.000 1.379 97 W HN 0.771 nan 8.180 nan 0.000 0.466 98 A N 4.427 127.433 122.820 0.309 0.000 2.305 98 A HA 0.634 4.957 4.320 0.005 0.000 0.322 98 A C -0.631 177.069 177.584 0.193 0.000 1.187 98 A CA -0.859 51.318 52.037 0.233 0.000 0.825 98 A CB 0.663 19.720 19.000 0.095 0.000 1.164 98 A HN 0.832 nan 8.150 nan 0.000 0.498 99 I N 2.297 122.859 120.570 -0.013 0.000 2.618 99 I HA 0.062 4.235 4.170 0.005 0.000 0.284 99 I C 0.381 176.313 176.117 -0.308 0.000 1.146 99 I CA 0.399 61.328 61.300 -0.618 0.000 1.425 99 I CB 0.545 37.940 38.000 -1.009 0.000 1.383 99 I HN 0.870 nan 8.210 nan 0.000 0.562 100 Y N 6.406 126.390 120.300 -0.527 0.000 2.594 100 Y HA 0.237 4.790 4.550 0.005 0.000 0.283 100 Y C 0.706 176.470 175.900 -0.227 0.000 1.140 100 Y CA 0.529 58.479 58.100 -0.250 0.000 1.261 100 Y CB 0.239 38.633 38.460 -0.110 0.000 1.358 100 Y HN 0.655 nan 8.280 nan 0.000 0.513 101 S N 0.055 115.560 115.700 -0.324 0.000 2.570 101 S HA 0.583 5.056 4.470 0.005 0.000 0.270 101 S C -1.424 173.020 174.600 -0.260 0.000 1.149 101 S CA -0.959 57.051 58.200 -0.316 0.000 0.837 101 S CB 2.878 65.900 63.200 -0.297 0.000 1.124 101 S HN 0.178 nan 8.310 nan 0.000 0.465 102 K N 0.572 120.867 120.400 -0.176 0.000 2.565 102 K HA 0.341 4.665 4.320 0.005 0.000 0.251 102 K C -1.061 175.502 176.600 -0.062 0.000 0.956 102 K CA -0.413 55.817 56.287 -0.094 0.000 0.809 102 K CB 1.376 33.844 32.500 -0.054 0.000 1.267 102 K HN 0.765 nan 8.250 nan 0.000 0.438 103 D N 2.294 122.667 120.400 -0.045 0.000 2.366 103 D HA -0.016 4.627 4.640 0.005 0.000 0.205 103 D C -0.147 176.136 176.300 -0.027 0.000 1.022 103 D CA 0.107 54.075 54.000 -0.055 0.000 0.868 103 D CB 0.094 40.842 40.800 -0.086 0.000 0.953 103 D HN 0.619 nan 8.370 nan 0.000 0.514 104 N N 0.021 118.726 118.700 0.009 0.000 2.708 104 N HA -0.190 4.553 4.740 0.005 0.000 0.249 104 N C 0.525 176.045 175.510 0.017 0.000 1.097 104 N CA 0.862 53.931 53.050 0.032 0.000 0.710 104 N CB -1.545 36.962 38.487 0.033 0.000 1.032 104 N HN 0.177 nan 8.380 nan 0.000 0.551 105 S N -0.416 115.280 115.700 -0.007 0.000 2.359 105 S HA -0.107 4.366 4.470 0.005 0.000 0.224 105 S C 2.068 176.666 174.600 -0.003 0.000 1.035 105 S CA 1.565 59.742 58.200 -0.039 0.000 1.018 105 S CB 0.131 63.280 63.200 -0.084 0.000 0.876 105 S HN 0.340 nan 8.310 nan 0.000 0.448 106 V N 1.664 121.610 119.914 0.053 0.000 2.379 106 V HA -0.108 4.015 4.120 0.005 0.000 0.245 106 V C 2.394 178.619 176.094 0.219 0.000 1.044 106 V CA 1.478 63.851 62.300 0.122 0.000 1.036 106 V CB -0.646 31.272 31.823 0.158 0.000 0.664 106 V HN 0.329 nan 8.190 nan 0.000 0.453 107 R N -0.052 120.547 120.500 0.164 0.000 2.083 107 R HA -0.118 4.225 4.340 0.005 0.000 0.237 107 R C 2.251 178.576 176.300 0.042 0.000 1.137 107 R CA 1.867 58.045 56.100 0.131 0.000 0.951 107 R CB -0.436 29.921 30.300 0.094 0.000 0.851 107 R HN 0.432 nan 8.270 nan 0.000 0.434 108 I N -0.341 120.238 120.570 0.015 0.000 2.315 108 I HA -0.125 4.048 4.170 0.005 0.000 0.248 108 I C 2.357 178.438 176.117 -0.060 0.000 1.117 108 I CA 1.226 62.508 61.300 -0.030 0.000 1.404 108 I CB -0.457 37.521 38.000 -0.036 0.000 1.071 108 I HN 0.321 nan 8.210 nan 0.000 0.419 109 G N -0.398 108.377 108.800 -0.041 0.000 2.559 109 G HA2 -0.231 3.732 3.960 0.005 0.000 0.216 109 G HA3 -0.231 3.732 3.960 0.005 0.000 0.216 109 G C 1.689 176.527 174.900 -0.103 0.000 1.126 109 G CA 0.867 45.925 45.100 -0.070 0.000 0.778 109 G HN 0.362 nan 8.290 nan 0.000 0.543 110 S N -0.305 115.282 115.700 -0.189 0.000 2.383 110 S HA -0.100 4.373 4.470 0.005 0.000 0.229 110 S C 2.104 176.498 174.600 -0.344 0.000 1.030 110 S CA 2.085 59.947 58.200 -0.563 0.000 1.002 110 S CB -0.133 62.648 63.200 -0.698 0.000 0.829 110 S HN 0.579 nan 8.310 nan 0.000 0.467 111 K N -0.771 119.505 120.400 -0.207 0.000 2.380 111 K HA 0.254 4.577 4.320 0.005 0.000 0.200 111 K C 1.085 177.620 176.600 -0.108 0.000 1.201 111 K CA 0.495 56.695 56.287 -0.146 0.000 0.916 111 K CB -0.101 32.329 32.500 -0.116 0.000 1.187 111 K HN 0.312 nan 8.250 nan 0.000 0.498 112 G N 0.960 109.701 108.800 -0.098 0.000 2.651 112 G HA2 0.057 4.020 3.960 0.005 0.000 0.260 112 G HA3 0.057 4.020 3.960 0.005 0.000 0.260 112 G C -0.887 173.945 174.900 -0.113 0.000 1.216 112 G CA -0.378 44.674 45.100 -0.079 0.000 0.913 112 G HN 0.254 nan 8.290 nan 0.000 0.535 113 D N 0.329 120.657 120.400 -0.119 0.000 2.468 113 D HA 0.339 4.982 4.640 0.005 0.000 0.218 113 D C -0.271 175.799 176.300 -0.383 0.000 1.155 113 D CA 0.176 54.031 54.000 -0.243 0.000 0.924 113 D CB 1.195 41.842 40.800 -0.254 0.000 1.029 113 D HN -0.005 nan 8.370 nan 0.000 0.515 114 V N 3.114 122.832 119.914 -0.326 0.000 2.540 114 V HA 0.302 4.425 4.120 0.005 0.000 0.302 114 V C 0.162 176.081 176.094 -0.291 0.000 1.035 114 V CA -0.979 61.130 62.300 -0.319 0.000 0.873 114 V CB 1.269 32.975 31.823 -0.196 0.000 0.992 114 V HN 0.227 nan 8.190 nan 0.000 0.428 115 F N 2.905 122.728 119.950 -0.212 0.000 2.602 115 F HA 0.131 4.660 4.527 0.004 0.000 0.367 115 F C 0.750 176.452 175.800 -0.162 0.000 1.126 115 F CA 0.187 58.089 58.000 -0.163 0.000 1.321 115 F CB 0.485 39.406 39.000 -0.131 0.000 1.094 115 F HN 0.180 nan 8.300 nan 0.000 0.594 116 V N 5.752 125.740 119.914 0.123 0.000 2.479 116 V HA 0.213 4.336 4.120 0.005 0.000 0.281 116 V C 0.276 176.419 176.094 0.081 0.000 1.031 116 V CA -0.070 62.261 62.300 0.052 0.000 1.038 116 V CB -0.051 31.807 31.823 0.059 0.000 0.981 116 V HN 0.589 nan 8.190 nan 0.000 0.478 117 I N 3.202 123.793 120.570 0.034 0.000 3.074 117 I HA 0.850 5.023 4.170 0.005 0.000 0.310 117 I C -0.512 175.630 176.117 0.042 0.000 1.153 117 I CA -1.064 60.257 61.300 0.036 0.000 0.993 117 I CB 2.573 40.530 38.000 -0.072 0.000 1.237 117 I HN 0.423 nan 8.210 nan 0.000 0.443 118 R N 1.146 121.682 120.500 0.060 0.000 2.766 118 R HA 0.362 4.705 4.340 0.005 0.000 0.270 118 R C -1.172 175.168 176.300 0.068 0.000 1.035 118 R CA -0.895 55.224 56.100 0.033 0.000 0.911 118 R CB 1.646 31.944 30.300 -0.003 0.000 1.243 118 R HN 0.853 nan 8.270 nan 0.000 0.460 119 E N 0.138 120.369 120.200 0.053 0.000 2.252 119 E HA -0.146 4.207 4.350 0.005 0.000 0.218 119 E C -2.500 174.184 176.600 0.140 0.000 1.253 119 E CA 0.452 56.964 56.400 0.186 0.000 0.705 119 E CB -1.144 28.708 29.700 0.253 0.000 1.172 119 E HN 0.256 nan 8.360 nan 0.000 0.369 120 P HA 0.364 nan 4.420 nan 0.000 0.277 120 P C -0.385 176.496 177.300 -0.699 0.000 1.240 120 P CA -0.256 62.702 63.100 -0.237 0.000 0.798 120 P CB 0.531 32.096 31.700 -0.226 0.000 0.979 121 F N -0.647 118.875 119.950 -0.714 0.000 2.668 121 F HA 0.660 5.190 4.527 0.005 0.000 0.309 121 F C -1.463 174.027 175.800 -0.517 0.000 1.117 121 F CA -1.425 55.906 58.000 -1.115 0.000 0.951 121 F CB 0.724 39.477 39.000 -0.410 0.000 1.323 121 F HN 0.049 nan 8.300 nan 0.000 0.451 122 I N 1.873 122.262 120.570 -0.301 0.000 2.525 122 I HA 0.652 4.825 4.170 0.005 0.000 0.301 122 I C -0.300 175.884 176.117 0.112 0.000 0.992 122 I CA -0.711 60.430 61.300 -0.265 0.000 1.162 122 I CB 1.954 39.419 38.000 -0.892 0.000 1.332 122 I HN 0.746 nan 8.210 nan 0.000 0.458 123 S N 3.709 119.561 115.700 0.254 0.000 2.537 123 S HA 0.615 5.088 4.470 0.005 0.000 0.270 123 S C -1.324 173.622 174.600 0.577 0.000 1.142 123 S CA -0.451 58.048 58.200 0.499 0.000 0.870 123 S CB 1.267 64.847 63.200 0.632 0.000 1.112 123 S HN 0.672 nan 8.310 nan 0.000 0.466 124 c N 2.713 121.603 118.600 0.483 0.000 2.614 124 c HA 0.920 5.493 4.570 0.005 0.000 0.320 124 c C 0.734 174.861 174.090 0.062 0.000 1.200 124 c CA -0.657 55.873 56.329 0.335 0.000 1.700 124 c CB 1.189 43.867 42.510 0.280 0.000 2.275 124 c HN 0.968 nan 8.230 nan 0.000 0.492 125 S N 1.267 116.888 115.700 -0.131 0.000 2.768 125 S HA 0.560 5.033 4.470 0.005 0.000 0.300 125 S C -2.437 171.981 174.600 -0.302 0.000 1.122 125 S CA -0.926 56.908 58.200 -0.610 0.000 0.995 125 S CB 0.623 63.189 63.200 -1.055 0.000 1.195 125 S HN 0.491 nan 8.310 nan 0.000 0.547 126 P HA 0.209 nan 4.420 nan 0.000 0.234 126 P C 0.609 177.852 177.300 -0.094 0.000 1.167 126 P CA 0.643 63.658 63.100 -0.142 0.000 0.763 126 P CB -0.037 31.597 31.700 -0.111 0.000 0.835 127 L N -1.714 119.438 121.223 -0.117 0.000 2.624 127 L HA 0.262 4.605 4.340 0.005 0.000 0.222 127 L C 1.072 177.946 176.870 0.007 0.000 1.046 127 L CA 0.172 54.986 54.840 -0.043 0.000 0.872 127 L CB 0.228 42.262 42.059 -0.042 0.000 1.190 127 L HN 0.019 nan 8.230 nan 0.000 0.487 128 E N -1.510 118.706 120.200 0.027 0.000 2.445 128 E HA 0.425 4.778 4.350 0.005 0.000 0.279 128 E C -1.662 175.036 176.600 0.162 0.000 1.018 128 E CA -0.930 55.525 56.400 0.092 0.000 0.816 128 E CB 2.011 31.765 29.700 0.091 0.000 1.356 128 E HN -0.162 nan 8.360 nan 0.000 0.462 129 c N 0.585 119.286 118.600 0.169 0.000 2.417 129 c HA 0.675 5.248 4.570 0.005 0.000 0.324 129 c C -0.397 173.751 174.090 0.096 0.000 1.240 129 c CA -0.516 55.934 56.329 0.201 0.000 1.632 129 c CB 0.566 43.225 42.510 0.249 0.000 2.241 129 c HN 0.570 nan 8.230 nan 0.000 0.499 130 R N 1.036 121.582 120.500 0.076 0.000 2.807 130 R HA 0.633 4.976 4.340 0.005 0.000 0.276 130 R C -0.947 175.203 176.300 -0.250 0.000 0.979 130 R CA -0.482 55.516 56.100 -0.170 0.000 0.928 130 R CB 1.849 31.894 30.300 -0.425 0.000 1.191 130 R HN 0.618 nan 8.270 nan 0.000 0.471 131 T N 2.747 117.096 114.554 -0.341 0.000 2.733 131 T HA 0.382 4.735 4.350 0.005 0.000 0.294 131 T C -0.588 173.813 174.700 -0.497 0.000 0.956 131 T CA -0.178 61.728 62.100 -0.323 0.000 0.987 131 T CB 0.096 68.848 68.868 -0.193 0.000 0.920 131 T HN 0.167 nan 8.240 nan 0.000 0.470 132 F N 3.717 123.237 119.950 -0.717 0.000 2.403 132 F HA 0.749 5.279 4.527 0.005 0.000 0.326 132 F C 0.073 175.450 175.800 -0.705 0.000 1.081 132 F CA -1.063 56.354 58.000 -0.971 0.000 1.041 132 F CB 1.011 39.073 39.000 -1.563 0.000 1.234 132 F HN 0.572 nan 8.300 nan 0.000 0.503 133 F N -0.688 119.043 119.950 -0.365 0.000 2.719 133 F HA 0.598 5.127 4.527 0.004 0.000 0.309 133 F C -2.221 173.489 175.800 -0.150 0.000 1.138 133 F CA -1.548 56.309 58.000 -0.238 0.000 0.943 133 F CB 0.941 39.805 39.000 -0.227 0.000 1.304 133 F HN 0.156 nan 8.300 nan 0.000 0.445 134 L N 3.064 124.368 121.223 0.135 0.000 2.255 134 L HA 0.482 4.825 4.340 0.005 0.000 0.289 134 L C 0.429 177.375 176.870 0.127 0.000 1.046 134 L CA -0.644 54.242 54.840 0.077 0.000 0.816 134 L CB 1.585 43.712 42.059 0.114 0.000 1.197 134 L HN 0.964 nan 8.230 nan 0.000 0.427 135 T N -0.563 114.020 114.554 0.049 0.000 2.788 135 T HA 0.154 4.507 4.350 0.005 0.000 0.287 135 T C 0.552 175.286 174.700 0.057 0.000 1.007 135 T CA -0.615 61.487 62.100 0.004 0.000 1.005 135 T CB 1.420 70.109 68.868 -0.299 0.000 1.012 135 T HN 0.492 nan 8.240 nan 0.000 0.530 136 Q N -0.055 119.800 119.800 0.091 0.000 2.198 136 Q HA 0.232 4.575 4.340 0.005 0.000 0.209 136 Q C 1.344 177.432 176.000 0.146 0.000 0.848 136 Q CA 0.472 56.356 55.803 0.135 0.000 0.974 136 Q CB 0.575 29.393 28.738 0.133 0.000 1.115 136 Q HN 1.237 nan 8.270 nan 0.000 0.494 137 G N 1.243 110.112 108.800 0.115 0.000 2.249 137 G HA2 -0.200 3.763 3.960 0.005 0.000 0.273 137 G HA3 -0.200 3.763 3.960 0.005 0.000 0.273 137 G C 0.078 175.045 174.900 0.111 0.000 1.036 137 G CA 0.494 45.667 45.100 0.121 0.000 0.824 137 G HN 0.585 nan 8.290 nan 0.000 0.504 138 A N -1.160 121.768 122.820 0.181 0.000 2.609 138 A HA 0.872 5.195 4.320 0.005 0.000 0.291 138 A C -0.492 177.169 177.584 0.128 0.000 1.096 138 A CA -0.748 51.361 52.037 0.119 0.000 0.684 138 A CB 1.220 20.283 19.000 0.105 0.000 1.282 138 A HN 0.798 nan 8.150 nan 0.000 0.412 139 L N 0.804 122.032 121.223 0.008 0.000 2.334 139 L HA 0.509 4.852 4.340 0.005 0.000 0.272 139 L C -0.320 176.478 176.870 -0.119 0.000 1.020 139 L CA -0.833 53.952 54.840 -0.092 0.000 0.812 139 L CB 1.444 43.399 42.059 -0.174 0.000 1.264 139 L HN 0.654 nan 8.230 nan 0.000 0.439 140 L N 2.321 123.433 121.223 -0.185 0.000 2.485 140 L HA 0.015 4.358 4.340 0.005 0.000 0.275 140 L C 0.913 177.659 176.870 -0.208 0.000 1.207 140 L CA 0.319 54.984 54.840 -0.292 0.000 0.855 140 L CB -0.073 41.815 42.059 -0.286 0.000 1.114 140 L HN 0.758 nan 8.230 nan 0.000 0.485 141 N N 0.628 119.185 118.700 -0.238 0.000 2.782 141 N HA -0.208 4.535 4.740 0.005 0.000 0.251 141 N C -0.611 174.864 175.510 -0.058 0.000 1.101 141 N CA 1.204 54.203 53.050 -0.084 0.000 0.764 141 N CB -0.832 37.618 38.487 -0.062 0.000 1.122 141 N HN 0.832 nan 8.380 nan 0.000 0.561 142 D N -0.615 119.748 120.400 -0.061 0.000 2.350 142 D HA 0.352 4.995 4.640 0.005 0.000 0.238 142 D C 1.336 177.638 176.300 0.005 0.000 0.989 142 D CA -0.427 53.568 54.000 -0.007 0.000 0.921 142 D CB 0.926 41.742 40.800 0.026 0.000 1.297 142 D HN 0.168 nan 8.370 nan 0.000 0.490 143 K N 0.760 121.149 120.400 -0.018 0.000 2.209 143 K HA -0.188 4.135 4.320 0.005 0.000 0.204 143 K C 0.841 177.362 176.600 -0.133 0.000 1.048 143 K CA 1.329 57.561 56.287 -0.091 0.000 0.940 143 K CB -0.283 32.115 32.500 -0.171 0.000 0.729 143 K HN 0.469 nan 8.250 nan 0.000 0.451 144 H N 0.980 120.039 119.070 -0.018 0.000 2.559 144 H HA 0.021 4.578 4.556 0.002 0.000 0.273 144 H C 1.766 177.092 175.328 -0.002 0.000 1.000 144 H CA 1.181 57.213 56.048 -0.027 0.000 1.195 144 H CB 0.249 29.979 29.762 -0.053 0.000 1.368 144 H HN 0.483 nan 8.280 nan 0.000 0.592 145 S N -0.469 115.287 115.700 0.095 0.000 2.603 145 S HA -0.063 4.410 4.470 0.005 0.000 0.220 145 S C 0.971 175.654 174.600 0.138 0.000 0.967 145 S CA -0.380 57.880 58.200 0.099 0.000 0.920 145 S CB -0.159 63.056 63.200 0.024 0.000 0.773 145 S HN 0.231 nan 8.310 nan 0.000 0.529 146 N N 2.363 121.118 118.700 0.091 0.000 2.447 146 N HA 0.261 5.004 4.740 0.005 0.000 0.263 146 N C 1.109 176.662 175.510 0.072 0.000 1.226 146 N CA 1.462 54.560 53.050 0.079 0.000 0.906 146 N CB 0.302 38.803 38.487 0.023 0.000 1.060 146 N HN 0.540 nan 8.380 nan 0.000 0.468 147 G N 2.250 111.089 108.800 0.066 0.000 2.147 147 G HA2 -0.291 3.673 3.960 0.005 0.000 0.244 147 G HA3 -0.291 3.673 3.960 0.005 0.000 0.244 147 G C 0.717 175.654 174.900 0.061 0.000 1.005 147 G CA 0.802 45.930 45.100 0.047 0.000 0.713 147 G HN 0.739 nan 8.290 nan 0.000 0.515 148 T N -1.570 113.037 114.554 0.089 0.000 3.284 148 T HA 0.294 4.647 4.350 0.005 0.000 0.252 148 T C 2.061 176.798 174.700 0.062 0.000 1.144 148 T CA 0.693 62.851 62.100 0.097 0.000 1.021 148 T CB 0.168 69.119 68.868 0.137 0.000 0.984 148 T HN 0.613 nan 8.240 nan 0.000 0.545 149 I N 0.037 120.622 120.570 0.027 0.000 2.830 149 I HA 0.104 4.277 4.170 0.005 0.000 0.263 149 I C 1.081 177.199 176.117 0.003 0.000 1.230 149 I CA 0.252 61.549 61.300 -0.005 0.000 1.480 149 I CB -0.051 37.929 38.000 -0.034 0.000 1.095 149 I HN 0.149 nan 8.210 nan 0.000 0.455 150 K N 1.280 121.690 120.400 0.016 0.000 2.401 150 K HA -0.052 4.271 4.320 0.005 0.000 0.278 150 K C 0.367 176.973 176.600 0.010 0.000 1.018 150 K CA -0.047 56.243 56.287 0.005 0.000 0.981 150 K CB 0.776 33.284 32.500 0.013 0.000 0.933 150 K HN 0.121 nan 8.250 nan 0.000 0.477 151 D N 3.401 123.790 120.400 -0.019 0.000 2.183 151 D HA -0.011 4.632 4.640 0.005 0.000 0.205 151 D C 0.069 176.355 176.300 -0.023 0.000 0.962 151 D CA 1.128 55.125 54.000 -0.004 0.000 0.849 151 D CB 0.347 41.140 40.800 -0.011 0.000 0.978 151 D HN 0.454 nan 8.370 nan 0.000 0.488 152 R N -0.108 120.298 120.500 -0.158 0.000 2.670 152 R HA 0.575 4.918 4.340 0.005 0.000 0.289 152 R C -0.448 175.732 176.300 -0.200 0.000 0.965 152 R CA -0.469 55.428 56.100 -0.339 0.000 0.899 152 R CB 2.403 32.118 30.300 -0.975 0.000 1.173 152 R HN 0.001 nan 8.270 nan 0.000 0.456 153 S N 0.520 116.180 115.700 -0.067 0.000 2.611 153 S HA 0.321 4.794 4.470 0.005 0.000 0.270 153 S C -2.570 172.014 174.600 -0.027 0.000 1.131 153 S CA -1.039 57.124 58.200 -0.061 0.000 0.826 153 S CB 1.858 65.076 63.200 0.030 0.000 1.095 153 S HN 0.412 nan 8.310 nan 0.000 0.461 154 P HA 0.113 nan 4.420 nan 0.000 0.242 154 P C 0.300 177.449 177.300 -0.251 0.000 1.197 154 P CA 0.661 63.598 63.100 -0.272 0.000 0.765 154 P CB -0.396 31.059 31.700 -0.408 0.000 0.936 155 Y N -0.280 120.086 120.300 0.109 0.000 2.497 155 Y HA 0.205 4.757 4.550 0.004 0.000 0.265 155 Y C 1.490 177.442 175.900 0.087 0.000 1.111 155 Y CA -0.498 57.653 58.100 0.085 0.000 1.288 155 Y CB -0.531 37.972 38.460 0.073 0.000 1.082 155 Y HN -0.206 nan 8.280 nan 0.000 0.536 156 R N 1.574 122.202 120.500 0.214 0.000 2.491 156 R HA 0.293 4.636 4.340 0.005 0.000 0.283 156 R C 0.063 176.423 176.300 0.099 0.000 1.072 156 R CA 0.471 56.669 56.100 0.162 0.000 1.048 156 R CB 0.284 30.704 30.300 0.200 0.000 0.983 156 R HN 0.164 nan 8.270 nan 0.000 0.450 157 T N -0.299 114.273 114.554 0.030 0.000 2.909 157 T HA 0.344 4.697 4.350 0.005 0.000 0.299 157 T C -0.658 173.927 174.700 -0.192 0.000 1.073 157 T CA -1.023 61.053 62.100 -0.040 0.000 0.999 157 T CB 1.482 70.403 68.868 0.089 0.000 1.098 157 T HN 0.306 nan 8.240 nan 0.000 0.477 158 L N 3.202 124.244 121.223 -0.302 0.000 2.313 158 L HA 0.669 5.012 4.340 0.005 0.000 0.282 158 L C -0.575 175.928 176.870 -0.612 0.000 1.092 158 L CA 0.020 54.628 54.840 -0.386 0.000 0.831 158 L CB -0.058 41.832 42.059 -0.282 0.000 1.159 158 L HN 0.804 nan 8.230 nan 0.000 0.442 159 M N 3.387 122.478 119.600 -0.849 0.000 2.719 159 M HA 0.652 5.135 4.480 0.005 0.000 0.291 159 M C -0.533 174.949 176.300 -1.363 0.000 1.264 159 M CA -0.727 53.980 55.300 -0.989 0.000 0.811 159 M CB 2.466 34.551 32.600 -0.857 0.000 1.756 159 M HN 0.640 nan 8.290 nan 0.000 0.464 160 S N 0.133 115.220 115.700 -1.023 0.000 2.556 160 S HA 0.893 5.366 4.470 0.005 0.000 0.271 160 S C -0.948 173.377 174.600 -0.458 0.000 1.135 160 S CA -0.811 56.784 58.200 -1.008 0.000 0.858 160 S CB 1.747 63.969 63.200 -1.630 0.000 1.114 160 S HN 1.103 nan 8.310 nan 0.000 0.468 161 C N -1.186 117.944 119.300 -0.283 0.000 3.291 161 C HA 0.875 5.338 4.460 0.005 0.000 0.316 161 C C -3.180 171.696 174.990 -0.190 0.000 1.391 161 C CA -2.098 56.833 59.018 -0.144 0.000 1.394 161 C CB 0.567 28.319 27.740 0.020 0.000 1.744 161 C HN 0.673 nan 8.230 nan 0.000 0.461 162 P HA 0.150 nan 4.420 nan 0.000 0.267 162 P C 0.035 177.261 177.300 -0.124 0.000 1.200 162 P CA 0.179 63.210 63.100 -0.116 0.000 0.772 162 P CB 0.311 31.963 31.700 -0.080 0.000 0.855 163 I N 1.858 122.354 120.570 -0.125 0.000 2.710 163 I HA 0.088 4.261 4.170 0.005 0.000 0.286 163 I C 1.391 177.412 176.117 -0.160 0.000 1.181 163 I CA 1.519 62.731 61.300 -0.146 0.000 1.430 163 I CB -0.231 37.686 38.000 -0.137 0.000 1.367 163 I HN 0.753 nan 8.210 nan 0.000 0.577 164 G N 5.091 113.797 108.800 -0.156 0.000 2.217 164 G HA2 -0.237 3.726 3.960 0.005 0.000 0.246 164 G HA3 -0.237 3.726 3.960 0.005 0.000 0.246 164 G C 0.115 174.946 174.900 -0.114 0.000 0.990 164 G CA -0.016 44.995 45.100 -0.147 0.000 0.627 164 G HN 0.654 nan 8.290 nan 0.000 0.522 165 E N 0.462 120.596 120.200 -0.109 0.000 2.283 165 E HA 0.491 4.844 4.350 0.005 0.000 0.271 165 E C 0.847 177.381 176.600 -0.110 0.000 1.031 165 E CA -0.310 56.034 56.400 -0.093 0.000 0.868 165 E CB 2.242 31.896 29.700 -0.077 0.000 1.094 165 E HN 0.721 nan 8.360 nan 0.000 0.401 166 V N 0.214 120.065 119.914 -0.105 0.000 2.715 166 V HA 0.184 4.307 4.120 0.005 0.000 0.299 166 V C -2.157 173.834 176.094 -0.171 0.000 1.054 166 V CA -1.749 60.467 62.300 -0.140 0.000 1.077 166 V CB 0.191 31.943 31.823 -0.118 0.000 0.972 166 V HN 0.545 nan 8.190 nan 0.000 0.484 167 P HA 0.216 nan 4.420 nan 0.000 0.271 167 P C -0.096 177.134 177.300 -0.118 0.000 1.380 167 P CA 0.390 63.292 63.100 -0.330 0.000 0.992 167 P CB 1.200 32.274 31.700 -1.043 0.000 1.230 168 S N 3.612 119.259 115.700 -0.089 0.000 4.422 168 S HA 0.244 4.717 4.470 0.005 0.000 0.210 168 S C 0.368 174.758 174.600 -0.348 0.000 1.082 168 S CA -0.156 57.812 58.200 -0.387 0.000 1.813 168 S CB -0.551 62.449 63.200 -0.334 0.000 0.877 168 S HN 0.260 nan 8.310 nan 0.000 0.755 169 Y N 2.248 122.511 120.300 -0.063 0.000 4.758 169 Y HA -0.237 4.315 4.550 0.004 0.000 0.235 169 Y C 1.261 177.151 175.900 -0.016 0.000 0.956 169 Y CA 1.608 59.684 58.100 -0.040 0.000 2.043 169 Y CB -2.102 36.318 38.460 -0.066 0.000 1.508 169 Y HN 0.711 nan 8.280 nan 0.000 0.525 170 N N -2.024 116.734 118.700 0.097 0.000 2.118 170 N HA 0.142 4.885 4.740 0.005 0.000 0.226 170 N C -0.492 175.051 175.510 0.055 0.000 1.305 170 N CA 0.359 53.446 53.050 0.062 0.000 0.890 170 N CB 0.323 38.828 38.487 0.031 0.000 1.118 170 N HN 0.079 nan 8.380 nan 0.000 0.511 171 S N 0.753 116.517 115.700 0.108 0.000 2.489 171 S HA 0.393 4.866 4.470 0.005 0.000 0.291 171 S C -0.302 174.323 174.600 0.042 0.000 1.151 171 S CA -0.718 57.553 58.200 0.120 0.000 1.082 171 S CB 2.105 65.514 63.200 0.348 0.000 1.019 171 S HN 0.339 nan 8.310 nan 0.000 0.492 172 R N 1.789 122.239 120.500 -0.082 0.000 2.297 172 R HA 0.377 4.720 4.340 0.005 0.000 0.308 172 R C -0.870 175.359 176.300 -0.120 0.000 1.029 172 R CA -0.554 55.491 56.100 -0.092 0.000 0.929 172 R CB 0.426 30.622 30.300 -0.174 0.000 1.046 172 R HN 0.574 nan 8.270 nan 0.000 0.461 173 F N 3.966 123.829 119.950 -0.145 0.000 2.456 173 F HA 0.135 4.666 4.527 0.007 0.000 0.358 173 F C 0.478 176.183 175.800 -0.159 0.000 1.095 173 F CA 0.279 58.185 58.000 -0.157 0.000 1.216 173 F CB 1.051 39.994 39.000 -0.095 0.000 1.125 173 F HN 0.685 nan 8.300 nan 0.000 0.549 174 E N 2.518 122.092 120.200 -1.044 0.000 2.279 174 E HA 0.143 4.496 4.350 0.005 0.000 0.199 174 E C -0.111 175.958 176.600 -0.886 0.000 0.893 174 E CA 0.376 56.349 56.400 -0.712 0.000 0.978 174 E CB 0.460 29.901 29.700 -0.432 0.000 0.964 174 E HN 0.457 nan 8.360 nan 0.000 0.486 175 S N -0.373 114.608 115.700 -1.198 0.000 2.578 175 S HA 0.300 4.773 4.470 0.005 0.000 0.272 175 S C -1.482 172.887 174.600 -0.385 0.000 1.145 175 S CA -0.662 57.170 58.200 -0.613 0.000 0.835 175 S CB 1.345 64.369 63.200 -0.294 0.000 1.104 175 S HN -0.100 nan 8.310 nan 0.000 0.458 176 V N 2.509 122.415 119.914 -0.012 0.000 2.455 176 V HA 0.762 4.885 4.120 0.005 0.000 0.273 176 V C 0.528 176.559 176.094 -0.105 0.000 1.045 176 V CA 0.614 62.935 62.300 0.035 0.000 0.976 176 V CB 0.102 31.981 31.823 0.094 0.000 0.993 176 V HN 1.153 nan 8.190 nan 0.000 0.475 177 A N 5.466 128.218 122.820 -0.113 0.000 2.582 177 A HA 0.580 4.903 4.320 0.005 0.000 0.297 177 A C -0.350 177.190 177.584 -0.075 0.000 1.059 177 A CA -0.715 51.191 52.037 -0.219 0.000 0.705 177 A CB 1.043 19.917 19.000 -0.209 0.000 1.279 177 A HN 0.984 nan 8.150 nan 0.000 0.404 178 W N 1.218 122.519 121.300 0.003 0.000 3.008 178 W HA 0.541 5.204 4.660 0.004 0.000 0.355 178 W C 0.008 176.550 176.519 0.039 0.000 1.095 178 W CA 0.327 57.684 57.345 0.020 0.000 1.738 178 W CB 0.178 29.646 29.460 0.014 0.000 1.091 178 W HN 0.851 nan 8.180 nan 0.000 0.574 179 S N 0.770 116.493 115.700 0.038 0.000 2.543 179 S HA 0.709 5.182 4.470 0.005 0.000 0.271 179 S C -1.077 173.493 174.600 -0.050 0.000 1.148 179 S CA -0.030 58.221 58.200 0.085 0.000 0.914 179 S CB 1.361 64.643 63.200 0.138 0.000 1.096 179 S HN 0.365 nan 8.310 nan 0.000 0.471 180 A N 2.138 124.973 122.820 0.024 0.000 2.602 180 A HA 0.954 5.277 4.320 0.005 0.000 0.290 180 A C -0.658 176.898 177.584 -0.048 0.000 1.114 180 A CA -0.452 51.580 52.037 -0.009 0.000 0.683 180 A CB 1.381 20.404 19.000 0.039 0.000 1.281 180 A HN 1.343 nan 8.150 nan 0.000 0.416 181 S N -1.391 114.259 115.700 -0.084 0.000 2.588 181 S HA 0.893 5.366 4.470 0.005 0.000 0.269 181 S C -1.235 173.299 174.600 -0.111 0.000 1.157 181 S CA 0.332 58.403 58.200 -0.214 0.000 0.824 181 S CB 1.582 64.684 63.200 -0.163 0.000 1.126 181 S HN 2.587 nan 8.310 nan 0.000 0.464 182 A N 0.741 123.480 122.820 -0.135 0.000 2.605 182 A HA 0.859 5.182 4.320 0.005 0.000 0.294 182 A C -0.765 176.854 177.584 0.059 0.000 1.062 182 A CA -0.200 51.759 52.037 -0.129 0.000 0.682 182 A CB 0.488 19.082 19.000 -0.676 0.000 1.278 182 A HN 2.267 nan 8.150 nan 0.000 0.410 183 c N -0.190 118.557 118.600 0.244 0.000 3.253 183 c HA 0.790 5.363 4.570 0.005 0.000 0.342 183 c C -1.058 173.188 174.090 0.261 0.000 1.306 183 c CA -0.746 55.781 56.329 0.330 0.000 1.207 183 c CB 0.919 43.554 42.510 0.210 0.000 1.479 183 c HN 1.174 nan 8.230 nan 0.000 0.469 184 H N 1.536 120.552 119.070 -0.090 0.000 2.466 184 H HA 0.388 4.947 4.556 0.005 0.000 0.338 184 H C -0.229 175.007 175.328 -0.152 0.000 1.091 184 H CA 0.363 56.174 56.048 -0.394 0.000 1.207 184 H CB 2.056 31.218 29.762 -0.999 0.000 1.466 184 H HN 0.952 nan 8.280 nan 0.000 0.493 185 D N 2.357 122.678 120.400 -0.132 0.000 2.328 185 D HA 0.106 4.749 4.640 0.005 0.000 0.221 185 D C 1.408 177.753 176.300 0.076 0.000 1.072 185 D CA 0.609 54.622 54.000 0.021 0.000 0.850 185 D CB 0.356 41.179 40.800 0.039 0.000 0.922 185 D HN 0.888 nan 8.370 nan 0.000 0.516 186 G N 0.156 109.089 108.800 0.222 0.000 2.284 186 G HA2 -0.258 3.705 3.960 0.005 0.000 0.216 186 G HA3 -0.258 3.705 3.960 0.005 0.000 0.216 186 G C 0.803 175.818 174.900 0.192 0.000 1.009 186 G CA 0.282 45.498 45.100 0.194 0.000 0.625 186 G HN 0.283 nan 8.290 nan 0.000 0.501 187 I N 0.386 120.987 120.570 0.052 0.000 3.136 187 I HA 0.298 4.471 4.170 0.005 0.000 0.262 187 I C 1.009 177.011 176.117 -0.191 0.000 1.132 187 I CA 0.930 62.235 61.300 0.008 0.000 1.450 187 I CB -0.874 37.149 38.000 0.038 0.000 1.315 187 I HN 0.269 nan 8.210 nan 0.000 0.460 188 N N -1.709 116.619 118.700 -0.621 0.000 2.647 188 N HA 0.304 5.047 4.740 0.005 0.000 0.266 188 N C -1.658 173.173 175.510 -1.131 0.000 1.373 188 N CA -0.610 51.924 53.050 -0.860 0.000 0.807 188 N CB 1.629 39.517 38.487 -0.997 0.000 1.513 188 N HN -0.064 nan 8.380 nan 0.000 0.505 189 W N 1.300 122.255 121.300 -0.575 0.000 2.272 189 W HA 0.408 5.072 4.660 0.006 0.000 0.318 189 W C -0.404 176.006 176.519 -0.181 0.000 1.255 189 W CA -0.338 56.862 57.345 -0.241 0.000 1.200 189 W CB 0.500 29.970 29.460 0.017 0.000 1.170 189 W HN 0.196 nan 8.180 nan 0.000 0.549 190 L N 4.916 126.288 121.223 0.249 0.000 2.307 190 L HA 0.657 5.000 4.340 0.005 0.000 0.284 190 L C 0.082 177.046 176.870 0.157 0.000 1.023 190 L CA -0.167 54.806 54.840 0.221 0.000 0.810 190 L CB 1.125 43.300 42.059 0.194 0.000 1.231 190 L HN 0.393 nan 8.230 nan 0.000 0.423 191 T N 3.008 117.609 114.554 0.079 0.000 2.863 191 T HA 0.735 5.088 4.350 0.005 0.000 0.285 191 T C -0.368 174.307 174.700 -0.042 0.000 1.009 191 T CA -0.552 61.542 62.100 -0.010 0.000 0.989 191 T CB 1.187 70.028 68.868 -0.045 0.000 1.004 191 T HN 0.489 nan 8.240 nan 0.000 0.455 192 I N 1.991 122.516 120.570 -0.075 0.000 2.439 192 I HA 0.588 4.761 4.170 0.005 0.000 0.285 192 I C 0.342 176.383 176.117 -0.127 0.000 1.021 192 I CA -0.892 60.346 61.300 -0.103 0.000 1.091 192 I CB 1.869 39.802 38.000 -0.112 0.000 1.242 192 I HN 0.981 nan 8.210 nan 0.000 0.439 193 G N 7.336 116.044 108.800 -0.155 0.000 2.626 193 G HA2 0.713 4.676 3.960 0.005 0.000 0.304 193 G HA3 0.713 4.676 3.960 0.005 0.000 0.304 193 G C -0.798 173.938 174.900 -0.273 0.000 1.385 193 G CA -0.391 44.589 45.100 -0.199 0.000 0.957 193 G HN 0.468 nan 8.290 nan 0.000 0.504 194 I N 1.966 122.294 120.570 -0.403 0.000 2.331 194 I HA 0.510 4.683 4.170 0.005 0.000 0.292 194 I C 0.437 175.934 176.117 -1.034 0.000 0.998 194 I CA -0.202 60.725 61.300 -0.622 0.000 1.267 194 I CB 1.760 39.344 38.000 -0.692 0.000 1.386 194 I HN 0.452 nan 8.210 nan 0.000 0.476 195 S N 3.379 118.629 115.700 -0.750 0.000 2.794 195 S HA 0.958 5.431 4.470 0.005 0.000 0.299 195 S C -0.363 174.164 174.600 -0.121 0.000 1.179 195 S CA 0.191 58.015 58.200 -0.627 0.000 0.838 195 S CB 1.788 64.825 63.200 -0.272 0.000 1.206 195 S HN 1.153 nan 8.310 nan 0.000 0.523 196 G N 1.382 110.300 108.800 0.197 0.000 2.566 196 G HA2 0.015 3.978 3.960 0.005 0.000 0.599 196 G HA3 0.015 3.978 3.960 0.005 0.000 0.599 196 G C -3.307 171.790 174.900 0.329 0.000 1.292 196 G CA -0.450 44.773 45.100 0.205 0.000 0.922 196 G HN 0.682 nan 8.290 nan 0.000 0.514 197 P HA 0.335 nan 4.420 nan 0.000 0.274 197 P C 0.012 177.377 177.300 0.109 0.000 1.237 197 P CA -0.140 63.020 63.100 0.100 0.000 0.793 197 P CB 0.731 32.459 31.700 0.047 0.000 0.977 198 D N 0.723 121.123 120.400 0.000 0.000 2.221 198 D HA -0.152 4.491 4.640 0.005 0.000 0.204 198 D C 1.299 177.597 176.300 -0.002 0.000 0.982 198 D CA 1.430 55.408 54.000 -0.036 0.000 0.857 198 D CB -0.445 40.288 40.800 -0.112 0.000 0.934 198 D HN 0.511 nan 8.370 nan 0.000 0.475 199 N N -0.585 118.115 118.700 -0.001 0.000 2.270 199 N HA 0.101 4.844 4.740 0.005 0.000 0.198 199 N C 0.695 176.207 175.510 0.004 0.000 1.117 199 N CA 0.298 53.342 53.050 -0.010 0.000 0.845 199 N CB 0.580 39.057 38.487 -0.016 0.000 0.980 199 N HN 0.060 nan 8.380 nan 0.000 0.486 200 G N -0.979 107.840 108.800 0.032 0.000 5.374 200 G HA2 0.487 4.450 3.960 0.005 0.000 0.198 200 G HA3 0.487 4.450 3.960 0.005 0.000 0.198 200 G C -0.372 174.563 174.900 0.058 0.000 0.812 200 G CA -0.074 45.047 45.100 0.035 0.000 0.614 200 G HN 0.474 nan 8.290 nan 0.000 0.357 201 A N -0.054 122.822 122.820 0.093 0.000 2.466 201 A HA 0.665 4.988 4.320 0.005 0.000 0.238 201 A C 0.014 177.602 177.584 0.006 0.000 1.074 201 A CA 0.142 52.242 52.037 0.105 0.000 0.774 201 A CB 0.988 20.126 19.000 0.230 0.000 1.015 201 A HN 0.867 nan 8.150 nan 0.000 0.498 202 V N 1.321 121.201 119.914 -0.056 0.000 2.531 202 V HA 0.565 4.688 4.120 0.005 0.000 0.301 202 V C 0.434 176.442 176.094 -0.142 0.000 1.034 202 V CA -0.270 61.988 62.300 -0.069 0.000 0.865 202 V CB 1.476 33.274 31.823 -0.042 0.000 0.995 202 V HN 1.214 nan 8.190 nan 0.000 0.424 203 A N 4.926 127.667 122.820 -0.131 0.000 2.309 203 A HA 0.684 5.007 4.320 0.005 0.000 0.290 203 A C -0.372 177.132 177.584 -0.133 0.000 1.206 203 A CA -0.279 51.657 52.037 -0.168 0.000 0.850 203 A CB 0.574 19.466 19.000 -0.179 0.000 1.118 203 A HN 0.695 nan 8.150 nan 0.000 0.523 204 V N 4.553 124.388 119.914 -0.132 0.000 2.370 204 V HA 0.261 4.384 4.120 0.005 0.000 0.279 204 V C -0.416 175.626 176.094 -0.087 0.000 1.029 204 V CA -0.294 61.951 62.300 -0.092 0.000 0.870 204 V CB 0.870 32.649 31.823 -0.074 0.000 0.984 204 V HN 0.717 nan 8.190 nan 0.000 0.451 205 L N 6.339 127.521 121.223 -0.068 0.000 2.289 205 L HA 0.522 4.865 4.340 0.005 0.000 0.285 205 L C 0.199 177.066 176.870 -0.005 0.000 1.049 205 L CA 0.200 55.011 54.840 -0.049 0.000 0.804 205 L CB 1.060 43.082 42.059 -0.062 0.000 1.195 205 L HN 0.522 nan 8.230 nan 0.000 0.428 206 K N 2.736 123.149 120.400 0.021 0.000 2.324 206 K HA 0.470 4.793 4.320 0.005 0.000 0.253 206 K C -1.646 175.042 176.600 0.147 0.000 0.932 206 K CA -0.828 55.497 56.287 0.063 0.000 0.799 206 K CB 2.331 34.849 32.500 0.030 0.000 1.154 206 K HN 0.331 nan 8.250 nan 0.000 0.425 207 Y N 2.728 123.031 120.300 0.005 0.000 2.326 207 Y HA 0.154 4.707 4.550 0.005 0.000 0.331 207 Y C 0.024 175.942 175.900 0.030 0.000 0.962 207 Y CA -0.839 57.267 58.100 0.011 0.000 1.167 207 Y CB 0.912 39.363 38.460 -0.015 0.000 1.148 207 Y HN 0.823 nan 8.280 nan 0.000 0.463 208 N N 4.038 122.569 118.700 -0.282 0.000 2.735 208 N HA -0.203 4.540 4.740 0.005 0.000 0.248 208 N C 0.770 176.270 175.510 -0.016 0.000 1.083 208 N CA 1.851 54.806 53.050 -0.158 0.000 0.703 208 N CB -1.179 37.178 38.487 -0.215 0.000 1.005 208 N HN 1.472 nan 8.380 nan 0.000 0.550 209 G N -2.008 106.803 108.800 0.019 0.000 2.184 209 G HA2 -0.273 3.690 3.960 0.005 0.000 0.264 209 G HA3 -0.273 3.690 3.960 0.005 0.000 0.264 209 G C 0.004 174.932 174.900 0.048 0.000 0.975 209 G CA 0.471 45.592 45.100 0.035 0.000 0.642 209 G HN 0.454 nan 8.290 nan 0.000 0.536 210 I N 1.372 121.975 120.570 0.055 0.000 2.377 210 I HA 0.418 4.591 4.170 0.005 0.000 0.293 210 I C 1.113 177.269 176.117 0.064 0.000 0.987 210 I CA -1.653 59.683 61.300 0.060 0.000 1.185 210 I CB 1.362 39.401 38.000 0.065 0.000 1.341 210 I HN 0.001 nan 8.210 nan 0.000 0.455 211 I N 5.807 126.404 120.570 0.045 0.000 2.668 211 I HA -0.052 4.121 4.170 0.005 0.000 0.285 211 I C 1.281 177.416 176.117 0.031 0.000 1.168 211 I CA 0.537 61.856 61.300 0.032 0.000 1.424 211 I CB 0.530 38.541 38.000 0.019 0.000 1.377 211 I HN 0.734 nan 8.210 nan 0.000 0.560 212 T N -0.268 114.300 114.554 0.024 0.000 2.958 212 T HA 0.253 4.606 4.350 0.005 0.000 0.256 212 T C 0.138 174.828 174.700 -0.016 0.000 0.983 212 T CA -0.240 61.866 62.100 0.010 0.000 0.924 212 T CB 0.579 69.457 68.868 0.017 0.000 1.136 212 T HN 0.560 nan 8.240 nan 0.000 0.506 213 D N 0.538 120.925 120.400 -0.022 0.000 2.742 213 D HA 0.436 5.079 4.640 0.005 0.000 0.262 213 D C -1.463 174.812 176.300 -0.043 0.000 1.240 213 D CA -0.051 53.928 54.000 -0.034 0.000 0.752 213 D CB 1.964 42.734 40.800 -0.049 0.000 1.290 213 D HN 0.317 nan 8.370 nan 0.000 0.420 214 T N -1.187 113.342 114.554 -0.042 0.000 2.883 214 T HA 0.727 5.080 4.350 0.005 0.000 0.301 214 T C -0.975 173.698 174.700 -0.045 0.000 1.158 214 T CA -0.790 61.280 62.100 -0.050 0.000 1.007 214 T CB 1.627 70.476 68.868 -0.032 0.000 1.186 214 T HN 0.367 nan 8.240 nan 0.000 0.499 215 I N 1.084 121.623 120.570 -0.052 0.000 2.571 215 I HA 0.545 4.718 4.170 0.005 0.000 0.289 215 I C -1.206 174.935 176.117 0.039 0.000 1.115 215 I CA -0.746 60.550 61.300 -0.006 0.000 1.045 215 I CB 2.036 39.996 38.000 -0.066 0.000 1.238 215 I HN 0.939 nan 8.210 nan 0.000 0.424 216 K N 4.350 124.808 120.400 0.096 0.000 2.123 216 K HA 0.357 4.680 4.320 0.005 0.000 0.259 216 K C -0.026 176.686 176.600 0.187 0.000 0.960 216 K CA -0.362 55.985 56.287 0.099 0.000 0.872 216 K CB 1.489 34.034 32.500 0.074 0.000 1.079 216 K HN 0.649 nan 8.250 nan 0.000 0.440 217 S N 2.840 118.596 115.700 0.093 0.000 2.642 217 S HA -0.101 4.372 4.470 0.005 0.000 0.308 217 S C 0.455 175.113 174.600 0.097 0.000 1.255 217 S CA 0.300 58.498 58.200 -0.004 0.000 1.057 217 S CB 0.072 63.232 63.200 -0.068 0.000 0.785 217 S HN 0.696 nan 8.310 nan 0.000 0.500 218 W N 5.266 126.582 121.300 0.026 0.000 3.103 218 W HA 0.507 5.171 4.660 0.005 0.000 0.325 218 W C 1.196 177.714 176.519 -0.002 0.000 1.170 218 W CA -0.564 56.788 57.345 0.013 0.000 1.712 218 W CB 0.215 29.683 29.460 0.014 0.000 1.068 218 W HN 0.462 nan 8.180 nan 0.000 0.592 219 R N 1.068 121.319 120.500 -0.415 0.000 2.476 219 R HA 0.084 4.427 4.340 0.005 0.000 0.276 219 R C 0.027 176.217 176.300 -0.183 0.000 0.941 219 R CA 0.073 56.010 56.100 -0.272 0.000 1.088 219 R CB -0.798 29.265 30.300 -0.395 0.000 1.216 219 R HN 0.118 nan 8.270 nan 0.000 0.533 220 N N 1.609 120.211 118.700 -0.162 0.000 2.735 220 N HA -0.213 4.530 4.740 0.005 0.000 0.248 220 N C -0.592 174.859 175.510 -0.098 0.000 1.083 220 N CA 0.900 53.894 53.050 -0.093 0.000 0.703 220 N CB -1.423 37.034 38.487 -0.050 0.000 1.005 220 N HN 0.218 nan 8.380 nan 0.000 0.550 221 N N 0.669 119.285 118.700 -0.140 0.000 2.726 221 N HA 0.299 5.042 4.740 0.005 0.000 0.253 221 N C -0.493 174.959 175.510 -0.098 0.000 1.530 221 N CA -0.382 52.600 53.050 -0.112 0.000 0.772 221 N CB -0.178 38.236 38.487 -0.121 0.000 1.220 221 N HN 0.284 nan 8.380 nan 0.000 0.508 222 I N 0.540 121.085 120.570 -0.042 0.000 7.356 222 I HA -0.318 3.856 4.170 0.005 0.000 0.126 222 I C -0.192 175.969 176.117 0.073 0.000 1.829 222 I CA -0.040 61.285 61.300 0.042 0.000 2.068 222 I CB -0.784 37.202 38.000 -0.024 0.000 3.620 222 I HN 0.312 nan 8.210 nan 0.000 0.179 223 L N 6.610 127.866 121.223 0.054 0.000 2.578 223 L HA 0.243 4.586 4.340 0.005 0.000 0.279 223 L C 0.847 177.793 176.870 0.126 0.000 1.227 223 L CA 0.944 55.769 54.840 -0.026 0.000 0.900 223 L CB 0.184 42.203 42.059 -0.066 0.000 1.144 223 L HN 0.548 nan 8.230 nan 0.000 0.496 224 R N 2.489 123.046 120.500 0.096 0.000 2.710 224 R HA 0.702 5.045 4.340 0.005 0.000 0.270 224 R C -0.921 175.453 176.300 0.123 0.000 1.021 224 R CA -0.770 55.425 56.100 0.158 0.000 0.889 224 R CB 1.461 31.898 30.300 0.229 0.000 1.243 224 R HN 0.555 nan 8.270 nan 0.000 0.464 225 T N -1.127 113.492 114.554 0.109 0.000 2.573 225 T HA 0.174 4.527 4.350 0.005 0.000 0.259 225 T C 0.581 175.338 174.700 0.094 0.000 0.886 225 T CA -0.373 61.781 62.100 0.090 0.000 1.110 225 T CB 1.488 70.370 68.868 0.024 0.000 1.421 225 T HN 0.657 nan 8.240 nan 0.000 0.523 226 Q N 0.105 119.936 119.800 0.053 0.000 2.084 226 Q HA -0.048 4.296 4.340 0.005 0.000 0.202 226 Q C -0.028 176.007 176.000 0.058 0.000 0.978 226 Q CA 1.426 57.258 55.803 0.048 0.000 0.844 226 Q CB 0.021 28.756 28.738 -0.003 0.000 0.898 226 Q HN 0.630 nan 8.270 nan 0.000 0.426 227 E N -0.364 119.836 120.200 -0.000 0.000 2.971 227 E HA -0.177 4.176 4.350 0.005 0.000 0.278 227 E C -0.337 176.199 176.600 -0.106 0.000 1.009 227 E CA 1.182 57.622 56.400 0.066 0.000 0.862 227 E CB -2.222 27.677 29.700 0.331 0.000 1.436 227 E HN 0.476 nan 8.360 nan 0.000 0.434 228 S N -1.375 114.039 115.700 -0.477 0.000 2.776 228 S HA 0.510 4.983 4.470 0.005 0.000 0.292 228 S C -0.252 173.876 174.600 -0.785 0.000 1.187 228 S CA -0.697 57.123 58.200 -0.634 0.000 0.834 228 S CB 1.924 65.280 63.200 0.260 0.000 1.199 228 S HN 0.222 nan 8.310 nan 0.000 0.514 229 E N 0.079 120.142 120.200 -0.229 0.000 2.373 229 E HA 0.404 4.757 4.350 0.005 0.000 0.267 229 E C 0.370 177.009 176.600 0.065 0.000 1.032 229 E CA -0.943 55.458 56.400 0.001 0.000 0.889 229 E CB 0.062 29.952 29.700 0.317 0.000 0.984 229 E HN 0.785 nan 8.360 nan 0.000 0.425 230 c N 1.909 120.553 118.600 0.073 0.000 2.633 230 c HA 0.745 5.318 4.570 0.005 0.000 0.345 230 c C 0.588 174.801 174.090 0.205 0.000 1.384 230 c CA -0.513 55.900 56.329 0.139 0.000 2.418 230 c CB -0.117 42.463 42.510 0.117 0.000 2.425 230 c HN 0.822 nan 8.230 nan 0.000 0.705 231 A N -0.350 122.620 122.820 0.251 0.000 2.342 231 A HA 0.691 5.014 4.320 0.005 0.000 0.323 231 A C -0.654 177.124 177.584 0.323 0.000 1.125 231 A CA -0.332 51.863 52.037 0.263 0.000 0.785 231 A CB 0.515 19.640 19.000 0.210 0.000 1.221 231 A HN 1.052 nan 8.150 nan 0.000 0.463 232 c N 1.498 120.252 118.600 0.256 0.000 2.417 232 c HA 0.772 5.345 4.570 0.005 0.000 0.324 232 c C -0.248 173.980 174.090 0.231 0.000 1.240 232 c CA -0.480 55.992 56.329 0.238 0.000 1.632 232 c CB 0.906 43.505 42.510 0.149 0.000 2.241 232 c HN 0.643 nan 8.230 nan 0.000 0.499 233 V N 3.505 123.588 119.914 0.281 0.000 2.567 233 V HA 0.415 4.538 4.120 0.005 0.000 0.298 233 V C 0.009 176.212 176.094 0.181 0.000 1.047 233 V CA -0.409 62.021 62.300 0.216 0.000 0.880 233 V CB 1.572 33.526 31.823 0.219 0.000 1.009 233 V HN 0.974 nan 8.190 nan 0.000 0.429 234 N N 3.805 122.573 118.700 0.113 0.000 2.705 234 N HA -0.202 4.541 4.740 0.005 0.000 0.255 234 N C 1.080 176.629 175.510 0.065 0.000 1.008 234 N CA 1.985 55.084 53.050 0.081 0.000 0.742 234 N CB -0.893 37.641 38.487 0.077 0.000 0.906 234 N HN 1.736 nan 8.380 nan 0.000 0.541 235 G N -2.363 106.469 108.800 0.052 0.000 2.199 235 G HA2 -0.252 3.711 3.960 0.005 0.000 0.254 235 G HA3 -0.252 3.711 3.960 0.005 0.000 0.254 235 G C 0.010 174.889 174.900 -0.036 0.000 0.982 235 G CA 0.419 45.527 45.100 0.013 0.000 0.632 235 G HN 0.764 nan 8.290 nan 0.000 0.529 236 S N -0.415 115.268 115.700 -0.028 0.000 2.472 236 S HA 0.679 5.152 4.470 0.005 0.000 0.303 236 S C 0.024 174.458 174.600 -0.277 0.000 1.099 236 S CA -0.330 57.746 58.200 -0.207 0.000 1.077 236 S CB 2.182 65.238 63.200 -0.241 0.000 1.031 236 S HN 0.583 nan 8.310 nan 0.000 0.487 237 c N 2.831 121.182 118.600 -0.416 0.000 2.493 237 c HA 0.769 5.342 4.570 0.005 0.000 0.326 237 c C -0.751 173.067 174.090 -0.454 0.000 1.200 237 c CA -0.805 55.382 56.329 -0.236 0.000 1.739 237 c CB -0.083 42.400 42.510 -0.044 0.000 2.300 237 c HN 0.819 nan 8.230 nan 0.000 0.500 238 F N 0.710 120.756 119.950 0.160 0.000 2.551 238 F HA 0.720 5.250 4.527 0.005 0.000 0.316 238 F C 0.439 176.370 175.800 0.217 0.000 1.089 238 F CA -0.375 57.761 58.000 0.227 0.000 0.915 238 F CB 2.057 41.300 39.000 0.405 0.000 1.186 238 F HN 0.526 nan 8.300 nan 0.000 0.456 239 T N 1.340 116.119 114.554 0.376 0.000 2.816 239 T HA 0.731 5.084 4.350 0.005 0.000 0.299 239 T C -1.852 173.023 174.700 0.292 0.000 1.230 239 T CA -0.633 61.635 62.100 0.280 0.000 1.007 239 T CB 1.553 70.510 68.868 0.149 0.000 1.289 239 T HN 0.696 nan 8.240 nan 0.000 0.508 240 V N 0.865 120.921 119.914 0.237 0.000 2.656 240 V HA 0.847 4.970 4.120 0.005 0.000 0.307 240 V C -0.789 175.460 176.094 0.257 0.000 1.051 240 V CA -0.885 61.546 62.300 0.219 0.000 0.893 240 V CB 1.582 33.477 31.823 0.119 0.000 0.999 240 V HN 0.925 nan 8.190 nan 0.000 0.426 241 M N 2.711 122.536 119.600 0.375 0.000 2.591 241 M HA 0.656 5.139 4.480 0.005 0.000 0.306 241 M C -0.625 175.934 176.300 0.433 0.000 1.190 241 M CA -0.369 55.162 55.300 0.384 0.000 0.889 241 M CB 2.952 35.835 32.600 0.471 0.000 1.728 241 M HN 0.793 nan 8.290 nan 0.000 0.458 242 T N 0.377 115.105 114.554 0.290 0.000 2.887 242 T HA 0.529 4.882 4.350 0.005 0.000 0.288 242 T C -1.490 173.178 174.700 -0.052 0.000 1.021 242 T CA -0.588 61.648 62.100 0.226 0.000 1.000 242 T CB 1.786 70.796 68.868 0.238 0.000 1.034 242 T HN 0.537 nan 8.240 nan 0.000 0.467 243 D N 0.243 120.492 120.400 -0.253 0.000 2.936 243 D HA 0.629 5.272 4.640 0.005 0.000 0.238 243 D C -0.027 176.069 176.300 -0.339 0.000 1.248 243 D CA 0.406 54.102 54.000 -0.507 0.000 0.903 243 D CB 1.633 41.637 40.800 -1.327 0.000 1.544 243 D HN 0.967 nan 8.370 nan 0.000 0.543 244 G N 2.763 111.433 108.800 -0.218 0.000 2.331 244 G HA2 0.036 3.999 3.960 0.005 0.000 0.402 244 G HA3 0.036 3.999 3.960 0.005 0.000 0.402 244 G C -2.945 171.916 174.900 -0.065 0.000 1.275 244 G CA -1.008 44.003 45.100 -0.149 0.000 1.003 244 G HN 0.405 nan 8.290 nan 0.000 0.500 245 P HA 0.228 nan 4.420 nan 0.000 0.267 245 P C 0.901 178.235 177.300 0.057 0.000 1.200 245 P CA 0.666 63.729 63.100 -0.062 0.000 0.772 245 P CB 0.883 32.483 31.700 -0.166 0.000 0.855 246 S N 0.153 115.873 115.700 0.035 0.000 2.556 246 S HA 0.017 4.490 4.470 0.005 0.000 0.216 246 S C 0.758 175.298 174.600 -0.100 0.000 0.970 246 S CA -0.095 58.175 58.200 0.116 0.000 0.912 246 S CB -0.702 62.566 63.200 0.114 0.000 0.790 246 S HN 0.537 nan 8.310 nan 0.000 0.504 247 N N 0.634 119.206 118.700 -0.214 0.000 2.365 247 N HA 0.418 5.161 4.740 0.005 0.000 0.257 247 N C 0.178 175.330 175.510 -0.596 0.000 1.287 247 N CA 0.073 52.960 53.050 -0.272 0.000 0.882 247 N CB 0.610 39.019 38.487 -0.129 0.000 1.250 247 N HN 0.423 nan 8.380 nan 0.000 0.507 248 G N -0.407 107.800 108.800 -0.987 0.000 2.489 248 G HA2 0.278 4.241 3.960 0.005 0.000 0.305 248 G HA3 0.278 4.241 3.960 0.005 0.000 0.305 248 G C -1.856 172.182 174.900 -1.437 0.000 1.311 248 G CA -0.808 43.245 45.100 -1.745 0.000 0.813 248 G HN 0.213 nan 8.290 nan 0.000 0.480 249 Q N 0.044 118.986 119.800 -1.430 0.000 2.263 249 Q HA 0.543 4.886 4.340 0.005 0.000 0.289 249 Q C 0.227 176.125 176.000 -0.170 0.000 1.061 249 Q CA 1.153 56.658 55.803 -0.497 0.000 0.927 249 Q CB 0.621 29.233 28.738 -0.211 0.000 1.154 249 Q HN 1.111 nan 8.270 nan 0.000 0.378 250 A N 3.046 125.882 122.820 0.027 0.000 2.470 250 A HA 0.811 5.134 4.320 0.005 0.000 0.271 250 A C -1.008 176.171 177.584 -0.674 0.000 1.269 250 A CA -0.366 51.557 52.037 -0.189 0.000 0.828 250 A CB 1.739 20.738 19.000 -0.002 0.000 1.374 250 A HN 0.645 nan 8.150 nan 0.000 0.454 251 S N -0.980 114.335 115.700 -0.641 0.000 2.473 251 S HA 0.722 5.195 4.470 0.005 0.000 0.307 251 S C -1.885 172.446 174.600 -0.448 0.000 1.094 251 S CA -0.340 57.543 58.200 -0.529 0.000 1.070 251 S CB 0.249 63.513 63.200 0.108 0.000 1.019 251 S HN 0.463 nan 8.310 nan 0.000 0.480 252 Y N 2.511 122.919 120.300 0.181 0.000 2.361 252 Y HA 0.588 5.141 4.550 0.005 0.000 0.337 252 Y C 0.113 175.972 175.900 -0.068 0.000 0.965 252 Y CA -0.995 57.155 58.100 0.083 0.000 1.091 252 Y CB 1.383 39.797 38.460 -0.076 0.000 1.182 252 Y HN 0.436 nan 8.280 nan 0.000 0.450 253 K N 3.805 124.247 120.400 0.070 0.000 2.371 253 K HA 0.689 5.012 4.320 0.005 0.000 0.251 253 K C -1.198 175.183 176.600 -0.365 0.000 0.934 253 K CA -0.742 55.351 56.287 -0.325 0.000 0.798 253 K CB 2.659 34.756 32.500 -0.672 0.000 1.204 253 K HN 0.606 nan 8.250 nan 0.000 0.427 254 I N 2.583 122.798 120.570 -0.591 0.000 2.392 254 I HA 0.393 4.566 4.170 0.005 0.000 0.295 254 I C -0.737 175.010 176.117 -0.616 0.000 0.985 254 I CA -0.730 60.263 61.300 -0.513 0.000 1.221 254 I CB 0.729 38.285 38.000 -0.740 0.000 1.366 254 I HN 0.348 nan 8.210 nan 0.000 0.467 255 F N 4.073 123.950 119.950 -0.123 0.000 2.520 255 F HA 0.550 5.081 4.527 0.006 0.000 0.322 255 F C 0.193 175.980 175.800 -0.021 0.000 1.103 255 F CA -0.719 57.236 58.000 -0.076 0.000 0.926 255 F CB 1.717 40.678 39.000 -0.066 0.000 1.154 255 F HN 0.341 nan 8.300 nan 0.000 0.453 256 R N 4.081 124.632 120.500 0.085 0.000 2.343 256 R HA 0.735 5.078 4.340 0.005 0.000 0.320 256 R C -1.648 174.549 176.300 -0.172 0.000 0.956 256 R CA -0.360 55.645 56.100 -0.157 0.000 0.836 256 R CB 0.752 31.026 30.300 -0.042 0.000 1.151 256 R HN 0.772 nan 8.270 nan 0.000 0.450 257 I N 3.390 123.781 120.570 -0.298 0.000 2.465 257 I HA 0.313 4.486 4.170 0.005 0.000 0.291 257 I C -0.579 175.390 176.117 -0.247 0.000 1.014 257 I CA -0.654 60.524 61.300 -0.202 0.000 1.093 257 I CB 2.277 40.190 38.000 -0.145 0.000 1.267 257 I HN 0.544 nan 8.210 nan 0.000 0.431 258 E N 5.921 125.990 120.200 -0.218 0.000 2.218 258 E HA 0.354 4.707 4.350 0.005 0.000 0.263 258 E C -0.944 175.444 176.600 -0.354 0.000 0.879 258 E CA -0.890 55.364 56.400 -0.244 0.000 0.762 258 E CB 1.628 31.221 29.700 -0.177 0.000 1.166 258 E HN 0.396 nan 8.360 nan 0.000 0.415 259 K N 1.559 121.603 120.400 -0.593 0.000 3.035 259 K HA -0.291 4.032 4.320 0.005 0.000 0.262 259 K C 0.673 176.722 176.600 -0.918 0.000 1.024 259 K CA 0.601 56.138 56.287 -1.250 0.000 0.748 259 K CB -1.506 30.549 32.500 -0.742 0.000 1.247 259 K HN 1.100 nan 8.250 nan 0.000 0.482 260 G N -0.419 108.072 108.800 -0.515 0.000 2.179 260 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 260 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 260 G C -0.185 174.633 174.900 -0.135 0.000 0.977 260 G CA 0.592 45.588 45.100 -0.173 0.000 0.641 260 G HN 0.191 nan 8.290 nan 0.000 0.533 261 K N 0.490 120.787 120.400 -0.172 0.000 2.235 261 K HA 0.534 4.857 4.320 0.005 0.000 0.266 261 K C 0.540 177.082 176.600 -0.097 0.000 0.980 261 K CA -0.878 55.341 56.287 -0.114 0.000 0.849 261 K CB 1.764 34.199 32.500 -0.110 0.000 1.098 261 K HN 0.284 nan 8.250 nan 0.000 0.445 262 I N 3.351 123.886 120.570 -0.059 0.000 2.581 262 I HA -0.101 4.072 4.170 0.005 0.000 0.285 262 I C 1.604 177.709 176.117 -0.021 0.000 1.129 262 I CA -0.042 61.249 61.300 -0.016 0.000 1.397 262 I CB 0.412 38.440 38.000 0.046 0.000 1.399 262 I HN 0.407 nan 8.210 nan 0.000 0.537 263 V N 2.444 122.338 119.914 -0.034 0.000 3.621 263 V HA 0.322 4.445 4.120 0.005 0.000 0.263 263 V C 0.504 176.584 176.094 -0.024 0.000 1.272 263 V CA 0.341 62.619 62.300 -0.036 0.000 1.080 263 V CB -0.212 31.580 31.823 -0.053 0.000 0.816 263 V HN 0.796 nan 8.190 nan 0.000 0.451 264 K N 0.603 120.993 120.400 -0.017 0.000 2.578 264 K HA 0.582 4.905 4.320 0.005 0.000 0.269 264 K C -1.344 175.209 176.600 -0.079 0.000 0.941 264 K CA 0.359 56.623 56.287 -0.038 0.000 0.847 264 K CB 2.299 34.786 32.500 -0.021 0.000 1.397 264 K HN 0.480 nan 8.250 nan 0.000 0.422 265 S N 0.661 116.251 115.700 -0.183 0.000 2.579 265 S HA 0.758 5.231 4.470 0.005 0.000 0.272 265 S C -1.621 172.747 174.600 -0.386 0.000 1.141 265 S CA -0.751 57.194 58.200 -0.426 0.000 0.843 265 S CB 2.064 64.857 63.200 -0.679 0.000 1.122 265 S HN 0.445 nan 8.310 nan 0.000 0.468 266 V N 0.754 120.379 119.914 -0.482 0.000 2.851 266 V HA 0.585 4.708 4.120 0.005 0.000 0.307 266 V C -1.124 174.723 176.094 -0.411 0.000 1.129 266 V CA -0.542 61.555 62.300 -0.339 0.000 0.932 266 V CB 1.805 33.524 31.823 -0.173 0.000 1.024 266 V HN 1.147 nan 8.190 nan 0.000 0.426 267 E N 5.619 125.624 120.200 -0.325 0.000 2.259 267 E HA 0.430 4.783 4.350 0.005 0.000 0.281 267 E C -0.381 176.081 176.600 -0.231 0.000 1.027 267 E CA -0.600 55.619 56.400 -0.302 0.000 0.838 267 E CB 1.142 30.691 29.700 -0.252 0.000 1.066 267 E HN 0.737 nan 8.360 nan 0.000 0.401 268 M N 4.070 123.479 119.600 -0.318 0.000 2.217 268 M HA 0.042 4.525 4.480 0.005 0.000 0.352 268 M C 0.157 176.398 176.300 -0.099 0.000 1.376 268 M CA -0.036 54.999 55.300 -0.442 0.000 1.107 268 M CB 0.279 32.522 32.600 -0.595 0.000 1.723 268 M HN 0.373 nan 8.290 nan 0.000 0.461 269 N N 3.162 121.893 118.700 0.052 0.000 2.605 269 N HA 0.366 5.109 4.740 0.005 0.000 0.258 269 N C -1.153 174.401 175.510 0.074 0.000 1.156 269 N CA -0.077 53.031 53.050 0.097 0.000 1.008 269 N CB 0.308 38.873 38.487 0.130 0.000 1.354 269 N HN 0.685 nan 8.380 nan 0.000 0.509 270 A N 4.094 126.982 122.820 0.113 0.000 3.258 270 A HA 0.365 4.688 4.320 0.005 0.000 0.318 270 A C -2.544 175.278 177.584 0.397 0.000 0.990 270 A CA -1.138 50.958 52.037 0.099 0.000 0.885 270 A CB 0.324 19.328 19.000 0.007 0.000 1.090 270 A HN 0.438 nan 8.150 nan 0.000 0.479 271 P HA 0.098 nan 4.420 nan 0.000 0.268 271 P C 0.353 177.961 177.300 0.514 0.000 1.204 271 P CA 0.611 63.947 63.100 0.394 0.000 0.768 271 P CB 0.726 32.583 31.700 0.261 0.000 0.842 272 N N -0.087 118.944 118.700 0.551 0.000 2.936 272 N HA -0.210 4.533 4.740 0.005 0.000 0.236 272 N C -0.985 174.761 175.510 0.393 0.000 0.930 272 N CA 1.194 54.487 53.050 0.405 0.000 0.966 272 N CB -1.881 36.698 38.487 0.154 0.000 1.090 272 N HN 0.378 nan 8.380 nan 0.000 0.592 273 Y N 0.310 120.881 120.300 0.451 0.000 2.403 273 Y HA 0.565 5.118 4.550 0.005 0.000 0.323 273 Y C 0.752 176.939 175.900 0.477 0.000 1.226 273 Y CA -0.305 58.027 58.100 0.387 0.000 1.235 273 Y CB 1.213 39.840 38.460 0.277 0.000 1.248 273 Y HN 0.066 nan 8.280 nan 0.000 0.489 274 H N 2.041 121.221 119.070 0.184 0.000 2.877 274 H HA 0.308 4.867 4.556 0.005 0.000 0.347 274 H C -1.992 173.110 175.328 -0.377 0.000 1.042 274 H CA -0.672 55.432 56.048 0.093 0.000 1.276 274 H CB 1.046 31.012 29.762 0.340 0.000 1.681 274 H HN 0.681 nan 8.280 nan 0.000 0.521 275 Y N 2.866 122.684 120.300 -0.803 0.000 2.331 275 Y HA 0.325 4.878 4.550 0.005 0.000 0.334 275 Y C -0.061 175.658 175.900 -0.301 0.000 0.960 275 Y CA -0.506 57.283 58.100 -0.518 0.000 1.130 275 Y CB 1.797 39.881 38.460 -0.625 0.000 1.164 275 Y HN 0.525 nan 8.280 nan 0.000 0.458 276 E N 1.562 121.765 120.200 0.006 0.000 2.383 276 E HA 0.297 4.650 4.350 0.005 0.000 0.275 276 E C -1.039 175.615 176.600 0.090 0.000 0.918 276 E CA -1.097 55.346 56.400 0.072 0.000 0.764 276 E CB 2.016 31.776 29.700 0.099 0.000 1.252 276 E HN 0.620 nan 8.360 nan 0.000 0.449 277 E N 0.104 120.369 120.200 0.109 0.000 2.228 277 E HA -0.227 4.126 4.350 0.005 0.000 0.213 277 E C -0.823 175.833 176.600 0.094 0.000 1.282 277 E CA 0.022 56.479 56.400 0.095 0.000 0.707 277 E CB -1.655 28.067 29.700 0.037 0.000 1.150 277 E HN 0.348 nan 8.360 nan 0.000 0.362 278 c N 1.198 119.872 118.600 0.123 0.000 2.653 278 c HA 0.177 4.750 4.570 0.005 0.000 0.421 278 c C 1.212 175.389 174.090 0.144 0.000 1.334 278 c CA -0.318 56.098 56.329 0.144 0.000 1.885 278 c CB 0.571 43.182 42.510 0.169 0.000 2.645 278 c HN 0.382 nan 8.230 nan 0.000 0.601 279 S N 2.006 117.802 115.700 0.160 0.000 2.420 279 S HA 0.372 4.845 4.470 0.005 0.000 0.313 279 S C -0.315 174.406 174.600 0.201 0.000 1.079 279 S CA -0.424 57.885 58.200 0.181 0.000 1.104 279 S CB 0.201 63.510 63.200 0.181 0.000 0.969 279 S HN 0.828 nan 8.310 nan 0.000 0.471 280 c N 4.018 122.736 118.600 0.196 0.000 2.456 280 c HA 0.830 5.403 4.570 0.005 0.000 0.325 280 c C -0.437 173.783 174.090 0.218 0.000 1.217 280 c CA -1.026 55.384 56.329 0.135 0.000 1.687 280 c CB -0.386 42.205 42.510 0.135 0.000 2.270 280 c HN 0.933 nan 8.230 nan 0.000 0.499 281 Y N 1.179 121.544 120.300 0.109 0.000 2.588 281 Y HA 0.826 5.379 4.550 0.005 0.000 0.343 281 Y C -3.146 172.777 175.900 0.037 0.000 1.065 281 Y CA -3.078 55.099 58.100 0.128 0.000 1.038 281 Y CB 0.850 39.445 38.460 0.225 0.000 1.297 281 Y HN 0.423 nan 8.280 nan 0.000 0.467 282 P HA 0.311 nan 4.420 nan 0.000 0.286 282 P C -1.386 176.007 177.300 0.155 0.000 1.261 282 P CA -0.019 63.122 63.100 0.068 0.000 0.821 282 P CB 1.953 33.711 31.700 0.098 0.000 1.013 283 D N 0.593 121.007 120.400 0.023 0.000 2.548 283 D HA 0.167 4.810 4.640 0.005 0.000 0.214 283 D C -0.731 175.546 176.300 -0.039 0.000 1.345 283 D CA -0.170 53.849 54.000 0.033 0.000 0.945 283 D CB 0.396 41.250 40.800 0.090 0.000 1.499 283 D HN 0.283 nan 8.370 nan 0.000 0.579 284 S N 1.988 117.674 115.700 -0.024 0.000 3.631 284 S HA -0.196 4.277 4.470 0.005 0.000 0.366 284 S C 0.857 175.431 174.600 -0.043 0.000 0.993 284 S CA 1.101 59.282 58.200 -0.032 0.000 1.167 284 S CB -1.561 61.614 63.200 -0.041 0.000 0.909 284 S HN 0.814 nan 8.310 nan 0.000 0.478 285 S N -1.651 114.028 115.700 -0.035 0.000 2.929 285 S HA -0.204 4.269 4.470 0.005 0.000 0.271 285 S C 0.131 174.669 174.600 -0.103 0.000 1.295 285 S CA 1.919 60.096 58.200 -0.038 0.000 1.277 285 S CB -0.690 62.499 63.200 -0.018 0.000 1.557 285 S HN 0.906 nan 8.310 nan 0.000 0.666 286 E N 0.050 120.157 120.200 -0.156 0.000 2.320 286 E HA 0.625 4.978 4.350 0.005 0.000 0.264 286 E C -0.533 175.826 176.600 -0.401 0.000 0.923 286 E CA -1.032 55.202 56.400 -0.277 0.000 0.796 286 E CB 1.015 30.581 29.700 -0.224 0.000 1.262 286 E HN 0.074 nan 8.360 nan 0.000 0.428 287 I N 1.469 121.624 120.570 -0.692 0.000 2.412 287 I HA 0.301 4.474 4.170 0.005 0.000 0.296 287 I C -0.101 175.530 176.117 -0.810 0.000 0.987 287 I CA -0.435 60.364 61.300 -0.835 0.000 1.180 287 I CB 1.333 38.580 38.000 -1.255 0.000 1.340 287 I HN 0.413 nan 8.210 nan 0.000 0.455 288 T N 4.974 119.085 114.554 -0.738 0.000 2.824 288 T HA 0.476 4.829 4.350 0.005 0.000 0.282 288 T C -0.599 173.841 174.700 -0.433 0.000 0.993 288 T CA -0.289 61.458 62.100 -0.589 0.000 0.967 288 T CB 1.231 69.654 68.868 -0.742 0.000 0.960 288 T HN 0.593 nan 8.240 nan 0.000 0.441 289 c N 3.242 121.821 118.600 -0.034 0.000 2.369 289 c HA 0.735 5.308 4.570 0.005 0.000 0.322 289 c C -0.003 174.260 174.090 0.288 0.000 1.258 289 c CA -0.815 55.590 56.329 0.127 0.000 1.487 289 c CB 0.747 43.375 42.510 0.197 0.000 2.165 289 c HN 0.695 nan 8.230 nan 0.000 0.483 290 V N 2.838 122.912 119.914 0.266 0.000 2.417 290 V HA 0.608 4.731 4.120 0.005 0.000 0.291 290 V C 0.112 176.314 176.094 0.179 0.000 1.024 290 V CA -0.129 62.333 62.300 0.269 0.000 0.861 290 V CB 1.142 33.121 31.823 0.259 0.000 0.985 290 V HN 1.136 nan 8.190 nan 0.000 0.436 291 c N 3.421 122.097 118.600 0.127 0.000 3.205 291 c HA 0.736 5.310 4.570 0.005 0.000 0.372 291 c C 0.026 174.115 174.090 -0.002 0.000 1.892 291 c CA -1.025 55.354 56.329 0.084 0.000 1.516 291 c CB 1.922 44.533 42.510 0.167 0.000 2.371 291 c HN 0.918 nan 8.230 nan 0.000 0.468 292 R N 1.234 121.732 120.500 -0.004 0.000 2.439 292 R HA 0.383 4.726 4.340 0.005 0.000 0.310 292 R C -1.634 174.691 176.300 0.043 0.000 0.955 292 R CA -0.036 56.070 56.100 0.009 0.000 0.853 292 R CB 0.905 31.218 30.300 0.021 0.000 1.171 292 R HN 0.833 nan 8.270 nan 0.000 0.449 293 D N 3.388 123.830 120.400 0.069 0.000 2.411 293 D HA 0.047 4.690 4.640 0.005 0.000 0.225 293 D C -0.123 176.324 176.300 0.246 0.000 1.156 293 D CA -0.149 53.976 54.000 0.209 0.000 0.874 293 D CB 1.093 42.017 40.800 0.206 0.000 1.034 293 D HN 0.626 nan 8.370 nan 0.000 0.502 294 N N 3.200 122.133 118.700 0.388 0.000 2.398 294 N HA 0.014 4.757 4.740 0.005 0.000 0.188 294 N C 0.791 176.312 175.510 0.017 0.000 1.122 294 N CA 0.039 53.191 53.050 0.170 0.000 0.866 294 N CB 0.109 38.734 38.487 0.230 0.000 0.970 294 N HN 0.510 nan 8.380 nan 0.000 0.462 295 W N 0.720 121.804 121.300 -0.361 0.000 2.674 295 W HA 0.141 4.804 4.660 0.005 0.000 0.298 295 W C 0.838 177.239 176.519 -0.195 0.000 1.115 295 W CA 1.755 58.820 57.345 -0.466 0.000 1.532 295 W CB -0.521 28.464 29.460 -0.793 0.000 1.142 295 W HN 0.317 nan 8.180 nan 0.000 0.528 296 H N -2.303 116.645 119.070 -0.204 0.000 3.234 296 H HA 0.461 5.020 4.556 0.005 0.000 0.253 296 H C 0.030 175.153 175.328 -0.341 0.000 1.171 296 H CA -0.131 55.689 56.048 -0.380 0.000 0.990 296 H CB -0.430 28.884 29.762 -0.745 0.000 2.344 296 H HN 0.092 nan 8.280 nan 0.000 0.713 297 G N 0.718 109.505 108.800 -0.022 0.000 2.609 297 G HA2 0.333 4.296 3.960 0.005 0.000 0.308 297 G HA3 0.333 4.296 3.960 0.005 0.000 0.308 297 G C 0.513 175.364 174.900 -0.081 0.000 1.369 297 G CA -0.414 44.612 45.100 -0.123 0.000 0.958 297 G HN 0.254 nan 8.290 nan 0.000 0.499 298 S N 1.106 116.695 115.700 -0.185 0.000 2.548 298 S HA 0.047 4.520 4.470 0.005 0.000 0.215 298 S C 0.857 175.401 174.600 -0.093 0.000 0.976 298 S CA -0.299 57.794 58.200 -0.179 0.000 0.908 298 S CB -0.190 62.801 63.200 -0.347 0.000 0.781 298 S HN 0.661 nan 8.310 nan 0.000 0.519 299 N N 1.749 120.428 118.700 -0.035 0.000 2.476 299 N HA 0.313 5.056 4.740 0.005 0.000 0.276 299 N C -0.767 174.824 175.510 0.135 0.000 1.204 299 N CA -0.824 52.292 53.050 0.110 0.000 0.974 299 N CB 0.509 39.095 38.487 0.165 0.000 1.204 299 N HN 0.107 nan 8.380 nan 0.000 0.543 300 R N -0.071 120.478 120.500 0.081 0.000 2.368 300 R HA 0.425 4.768 4.340 0.005 0.000 0.302 300 R C -2.148 174.036 176.300 -0.193 0.000 1.002 300 R CA -1.534 54.556 56.100 -0.018 0.000 0.929 300 R CB 1.229 31.515 30.300 -0.023 0.000 1.073 300 R HN 0.551 nan 8.270 nan 0.000 0.464 301 P HA 0.157 nan 4.420 nan 0.000 0.276 301 P C -0.831 176.297 177.300 -0.287 0.000 1.244 301 P CA -0.286 62.157 63.100 -1.095 0.000 0.801 301 P CB 0.784 31.541 31.700 -1.573 0.000 1.006 302 W N 1.011 122.230 121.300 -0.135 0.000 3.031 302 W HA 0.696 5.359 4.660 0.005 0.000 0.337 302 W C -2.344 174.359 176.519 0.307 0.000 1.187 302 W CA -1.299 56.141 57.345 0.159 0.000 1.166 302 W CB 1.127 30.693 29.460 0.178 0.000 1.437 302 W HN 0.228 nan 8.180 nan 0.000 0.551 303 V N 2.587 122.869 119.914 0.613 0.000 2.733 303 V HA 0.612 4.735 4.120 0.005 0.000 0.306 303 V C -0.799 175.606 176.094 0.519 0.000 1.084 303 V CA -0.371 62.178 62.300 0.415 0.000 0.905 303 V CB 1.868 33.680 31.823 -0.018 0.000 1.010 303 V HN 0.802 nan 8.190 nan 0.000 0.424 304 S N 6.255 122.288 115.700 0.555 0.000 2.542 304 S HA 0.983 5.456 4.470 0.005 0.000 0.293 304 S C -0.940 173.833 174.600 0.288 0.000 1.089 304 S CA -0.614 57.721 58.200 0.226 0.000 0.961 304 S CB 1.901 65.185 63.200 0.140 0.000 1.062 304 S HN 1.606 nan 8.310 nan 0.000 0.483 305 F N -0.735 119.220 119.950 0.008 0.000 2.693 305 F HA 0.707 5.237 4.527 0.005 0.000 0.309 305 F C -0.705 175.013 175.800 -0.136 0.000 1.129 305 F CA -1.220 56.768 58.000 -0.020 0.000 0.948 305 F CB 0.400 39.402 39.000 0.004 0.000 1.315 305 F HN 0.661 nan 8.300 nan 0.000 0.447 309 N N 1.432 120.215 118.700 0.138 0.000 2.398 309 N HA 0.211 4.954 4.740 0.005 0.000 0.188 309 N C 0.226 175.796 175.510 0.100 0.000 1.122 309 N CA 0.499 53.617 53.050 0.112 0.000 0.866 309 N CB 0.408 38.932 38.487 0.062 0.000 0.970 309 N HN 0.243 nan 8.380 nan 0.000 0.462 310 L N -0.476 120.830 121.223 0.138 0.000 4.351 310 L HA -0.244 4.099 4.340 0.005 0.000 0.410 310 L C -0.712 176.224 176.870 0.110 0.000 1.150 310 L CA 0.521 55.407 54.840 0.077 0.000 0.961 310 L CB -1.896 40.150 42.059 -0.021 0.000 2.130 310 L HN 0.227 nan 8.230 nan 0.000 0.787 311 E N 0.950 121.208 120.200 0.096 0.000 2.166 311 E HA 0.333 4.686 4.350 0.005 0.000 0.279 311 E C -0.234 176.426 176.600 0.099 0.000 1.095 311 E CA -0.157 56.255 56.400 0.019 0.000 0.888 311 E CB 0.399 30.092 29.700 -0.012 0.000 1.041 311 E HN 0.314 nan 8.360 nan 0.000 0.414 312 Y N 0.525 120.859 120.300 0.055 0.000 2.587 312 Y HA 0.562 5.115 4.550 0.005 0.000 0.337 312 Y C -0.356 175.599 175.900 0.091 0.000 1.065 312 Y CA -1.256 56.911 58.100 0.111 0.000 1.126 312 Y CB 1.097 39.585 38.460 0.047 0.000 1.279 312 Y HN 0.266 nan 8.280 nan 0.000 0.489 313 Q N 2.480 122.514 119.800 0.389 0.000 2.423 313 Q HA 0.723 5.066 4.340 0.005 0.000 0.278 313 Q C -1.183 174.969 176.000 0.253 0.000 1.097 313 Q CA -1.140 54.851 55.803 0.314 0.000 0.809 313 Q CB 3.446 32.409 28.738 0.375 0.000 1.391 313 Q HN 0.844 nan 8.270 nan 0.000 0.428 314 I N -2.742 117.777 120.570 -0.084 0.000 2.934 314 I HA 1.004 5.178 4.170 0.005 0.000 0.306 314 I C -0.245 175.323 176.117 -0.915 0.000 1.110 314 I CA -0.835 60.145 61.300 -0.534 0.000 1.019 314 I CB 2.455 40.200 38.000 -0.425 0.000 1.227 314 I HN 0.696 nan 8.210 nan 0.000 0.434 315 G N 1.780 109.799 108.800 -1.301 0.000 2.428 315 G HA2 0.499 4.462 3.960 0.005 0.000 0.304 315 G HA3 0.499 4.462 3.960 0.005 0.000 0.304 315 G C -2.531 171.876 174.900 -0.821 0.000 1.303 315 G CA -0.620 43.986 45.100 -0.824 0.000 0.825 315 G HN 0.587 nan 8.290 nan 0.000 0.484 316 Y N -0.522 119.563 120.300 -0.359 0.000 2.499 316 Y HA 0.602 5.155 4.550 0.005 0.000 0.347 316 Y C 0.797 176.673 175.900 -0.041 0.000 0.987 316 Y CA -0.720 57.260 58.100 -0.200 0.000 1.044 316 Y CB 1.984 40.302 38.460 -0.237 0.000 1.245 316 Y HN 0.431 nan 8.280 nan 0.000 0.461 317 I N 2.501 123.088 120.570 0.029 0.000 2.598 317 I HA -0.126 4.048 4.170 0.005 0.000 0.284 317 I C 0.414 176.488 176.117 -0.072 0.000 1.140 317 I CA 0.266 61.436 61.300 -0.216 0.000 1.420 317 I CB 0.419 38.279 38.000 -0.232 0.000 1.387 317 I HN 0.813 nan 8.210 nan 0.000 0.553 318 c N 3.490 122.027 118.600 -0.104 0.000 2.495 318 c HA -0.041 4.532 4.570 0.005 0.000 0.275 318 c C 1.767 175.828 174.090 -0.049 0.000 1.392 318 c CA -0.001 56.305 56.329 -0.038 0.000 1.766 318 c CB -0.849 41.648 42.510 -0.022 0.000 1.933 318 c HN 0.866 nan 8.230 nan 0.000 0.519 319 S N 0.953 116.603 115.700 -0.083 0.000 2.558 319 S HA 0.233 4.706 4.470 0.005 0.000 0.291 319 S C 1.374 175.829 174.600 -0.241 0.000 1.306 319 S CA 0.520 58.638 58.200 -0.137 0.000 1.056 319 S CB 0.704 63.818 63.200 -0.143 0.000 0.836 319 S HN 0.609 nan 8.310 nan 0.000 0.504 320 G N 4.070 112.669 108.800 -0.334 0.000 2.679 320 G HA2 0.074 4.037 3.960 0.005 0.000 0.212 320 G HA3 0.074 4.037 3.960 0.005 0.000 0.212 320 G C 0.535 174.852 174.900 -0.973 0.000 1.137 320 G CA -0.078 44.617 45.100 -0.675 0.000 0.787 320 G HN 0.728 nan 8.290 nan 0.000 0.534 321 I N 2.659 122.904 120.570 -0.541 0.000 2.270 321 I HA 0.210 4.383 4.170 0.005 0.000 0.300 321 I C -0.317 175.591 176.117 -0.349 0.000 1.186 321 I CA -1.148 59.898 61.300 -0.423 0.000 1.431 321 I CB -1.305 36.526 38.000 -0.281 0.000 1.485 321 I HN -0.109 nan 8.210 nan 0.000 0.650 322 F N 2.830 122.721 119.950 -0.097 0.000 2.572 322 F HA 0.229 4.759 4.527 0.005 0.000 0.370 322 F C 1.703 177.432 175.800 -0.117 0.000 1.103 322 F CA -0.095 57.848 58.000 -0.095 0.000 1.286 322 F CB 0.267 39.220 39.000 -0.079 0.000 1.105 322 F HN 0.449 nan 8.300 nan 0.000 0.583 323 G N 0.741 109.585 108.800 0.073 0.000 2.833 323 G HA2 -0.042 3.921 3.960 0.005 0.000 0.210 323 G HA3 -0.042 3.921 3.960 0.005 0.000 0.210 323 G C 0.252 175.128 174.900 -0.040 0.000 1.139 323 G CA 0.022 45.093 45.100 -0.049 0.000 0.771 323 G HN 0.528 nan 8.290 nan 0.000 0.535 324 D N 0.187 120.593 120.400 0.010 0.000 2.411 324 D HA 0.222 4.865 4.640 0.005 0.000 0.251 324 D C -0.570 175.740 176.300 0.017 0.000 1.201 324 D CA -0.433 53.572 54.000 0.008 0.000 0.996 324 D CB 0.750 41.557 40.800 0.011 0.000 1.101 324 D HN 0.069 nan 8.370 nan 0.000 0.504 325 N N 0.644 119.365 118.700 0.036 0.000 2.478 325 N HA 0.247 4.990 4.740 0.005 0.000 0.291 325 N C -2.957 172.590 175.510 0.061 0.000 1.090 325 N CA -1.276 51.804 53.050 0.051 0.000 0.911 325 N CB 2.498 41.034 38.487 0.081 0.000 1.546 325 N HN 0.128 nan 8.380 nan 0.000 0.500 326 P HA 0.338 nan 4.420 nan 0.000 0.277 326 P C -0.882 176.412 177.300 -0.009 0.000 1.276 326 P CA -0.079 63.035 63.100 0.023 0.000 0.788 326 P CB 1.236 32.946 31.700 0.017 0.000 1.114 327 R N -3.064 117.422 120.500 -0.023 0.000 2.741 327 R HA 0.588 4.931 4.340 0.005 0.000 0.276 327 R C -3.225 173.041 176.300 -0.057 0.000 1.028 327 R CA -1.869 54.189 56.100 -0.070 0.000 0.865 327 R CB -0.027 30.271 30.300 -0.004 0.000 1.268 327 R HN 0.108 nan 8.270 nan 0.000 0.475 328 P HA 0.174 nan 4.420 nan 0.000 0.277 328 P C -0.835 176.547 177.300 0.136 0.000 1.271 328 P CA -0.690 62.392 63.100 -0.030 0.000 0.795 328 P CB 0.460 32.085 31.700 -0.125 0.000 1.101 329 N N 0.908 119.678 118.700 0.117 0.000 2.416 329 N HA 0.010 4.753 4.740 0.005 0.000 0.246 329 N C -0.279 175.355 175.510 0.206 0.000 1.260 329 N CA 0.350 53.475 53.050 0.125 0.000 0.897 329 N CB -0.139 38.388 38.487 0.066 0.000 1.110 329 N HN 0.376 nan 8.380 nan 0.000 0.439 330 D N 1.416 121.867 120.400 0.085 0.000 2.493 330 D HA 0.035 4.678 4.640 0.005 0.000 0.240 330 D C 0.750 177.019 176.300 -0.052 0.000 1.142 330 D CA 0.903 54.847 54.000 -0.092 0.000 0.872 330 D CB 0.683 41.402 40.800 -0.136 0.000 1.173 330 D HN 0.525 nan 8.370 nan 0.000 0.467 331 K N -0.848 119.465 120.400 -0.145 0.000 2.303 331 K HA 0.349 4.672 4.320 0.005 0.000 0.258 331 K C -0.793 175.746 176.600 -0.101 0.000 0.846 331 K CA -0.933 55.333 56.287 -0.035 0.000 0.686 331 K CB 0.151 32.713 32.500 0.104 0.000 1.425 331 K HN 0.039 nan 8.250 nan 0.000 0.345 332 T N 1.246 115.795 114.554 -0.008 0.000 2.829 332 T HA 0.238 4.591 4.350 0.005 0.000 0.293 332 T C 0.476 175.217 174.700 0.069 0.000 0.970 332 T CA 0.340 62.434 62.100 -0.009 0.000 1.168 332 T CB 0.395 69.262 68.868 -0.001 0.000 0.911 332 T HN 0.565 nan 8.240 nan 0.000 0.535 340 P HA 0.287 nan 4.420 nan 0.000 0.267 340 P C 0.042 176.897 177.300 -0.742 0.000 1.209 340 P CA 0.010 62.317 63.100 -1.321 0.000 0.763 340 P CB 1.239 32.182 31.700 -1.262 0.000 0.816 341 V N 4.183 123.779 119.914 -0.529 0.000 2.387 341 V HA -0.017 4.106 4.120 0.005 0.000 0.260 341 V C 2.009 177.855 176.094 -0.412 0.000 1.054 341 V CA 0.541 62.585 62.300 -0.427 0.000 0.967 341 V CB 0.074 31.630 31.823 -0.446 0.000 1.036 341 V HN 0.667 nan 8.190 nan 0.000 0.481 342 S N 2.865 118.333 115.700 -0.387 0.000 2.402 342 S HA -0.089 4.384 4.470 0.005 0.000 0.229 342 S C 1.333 175.788 174.600 -0.241 0.000 1.021 342 S CA 0.821 58.828 58.200 -0.321 0.000 0.974 342 S CB -0.161 62.858 63.200 -0.302 0.000 0.800 342 S HN 0.665 nan 8.310 nan 0.000 0.484 343 S N 2.222 117.768 115.700 -0.256 0.000 2.546 343 S HA 0.113 4.586 4.470 0.005 0.000 0.290 343 S C 0.226 174.695 174.600 -0.218 0.000 1.262 343 S CA 0.119 58.189 58.200 -0.217 0.000 1.083 343 S CB -1.199 61.864 63.200 -0.229 0.000 0.859 343 S HN 0.617 nan 8.310 nan 0.000 0.495 344 N N 2.459 121.074 118.700 -0.141 0.000 2.714 344 N HA -0.180 4.564 4.740 0.005 0.000 0.250 344 N C 0.778 176.225 175.510 -0.105 0.000 1.117 344 N CA 0.887 53.873 53.050 -0.107 0.000 0.719 344 N CB -1.330 37.093 38.487 -0.108 0.000 1.081 344 N HN 0.683 nan 8.380 nan 0.000 0.557 345 G N -0.845 107.887 108.800 -0.114 0.000 2.511 345 G HA2 0.260 4.223 3.960 0.005 0.000 0.217 345 G HA3 0.260 4.223 3.960 0.005 0.000 0.217 345 G C 0.705 175.593 174.900 -0.020 0.000 1.133 345 G CA 0.513 45.557 45.100 -0.094 0.000 0.792 345 G HN 0.635 nan 8.290 nan 0.000 0.539 346 A N -0.062 122.756 122.820 -0.002 0.000 2.425 346 A HA 0.487 4.810 4.320 0.005 0.000 0.242 346 A C 0.821 178.425 177.584 0.034 0.000 1.077 346 A CA 0.349 52.406 52.037 0.033 0.000 0.781 346 A CB 0.049 19.070 19.000 0.035 0.000 1.020 346 A HN 0.581 nan 8.150 nan 0.000 0.494 347 N N -1.516 117.215 118.700 0.051 0.000 6.506 347 N HA 0.091 4.834 4.740 0.005 0.000 0.396 347 N C -0.129 175.427 175.510 0.076 0.000 0.931 347 N CA 2.568 55.658 53.050 0.065 0.000 1.204 347 N CB -1.166 37.355 38.487 0.058 0.000 0.829 347 N HN 2.420 nan 8.380 nan 0.000 0.351 348 G N -2.261 106.593 108.800 0.090 0.000 2.345 348 G HA2 0.538 4.501 3.960 0.005 0.000 0.285 348 G HA3 0.538 4.501 3.960 0.005 0.000 0.285 348 G C -1.634 173.335 174.900 0.115 0.000 1.297 348 G CA 0.229 45.381 45.100 0.087 0.000 0.875 348 G HN 1.442 nan 8.290 nan 0.000 0.506 349 V N -0.164 119.797 119.914 0.079 0.000 3.048 349 V HA 0.722 4.846 4.120 0.005 0.000 0.303 349 V C -0.185 175.838 176.094 -0.119 0.000 1.214 349 V CA -0.738 61.601 62.300 0.066 0.000 0.984 349 V CB 1.879 33.806 31.823 0.172 0.000 1.054 349 V HN 1.089 nan 8.190 nan 0.000 0.430 350 K N 3.321 123.412 120.400 -0.515 0.000 2.448 350 K HA 0.559 4.882 4.320 0.005 0.000 0.278 350 K C 0.058 176.562 176.600 -0.161 0.000 1.009 350 K CA 0.950 56.961 56.287 -0.461 0.000 0.995 350 K CB 0.642 32.624 32.500 -0.863 0.000 0.917 350 K HN 1.030 nan 8.250 nan 0.000 0.481 351 G N 2.523 111.293 108.800 -0.050 0.000 2.782 351 G HA2 0.668 4.631 3.960 0.005 0.000 0.304 351 G HA3 0.668 4.631 3.960 0.005 0.000 0.304 351 G C -1.576 173.381 174.900 0.096 0.000 1.315 351 G CA -0.845 44.269 45.100 0.023 0.000 0.791 351 G HN 0.661 nan 8.290 nan 0.000 0.519 352 F N -2.061 117.823 119.950 -0.109 0.000 2.741 352 F HA 0.883 5.413 4.527 0.005 0.000 0.313 352 F C -0.716 174.994 175.800 -0.150 0.000 1.153 352 F CA -1.272 56.639 58.000 -0.149 0.000 0.931 352 F CB 1.618 40.452 39.000 -0.277 0.000 1.335 352 F HN 0.615 nan 8.300 nan 0.000 0.460 353 S N 0.312 115.970 115.700 -0.070 0.000 2.552 353 S HA 0.670 5.144 4.470 0.005 0.000 0.272 353 S C -2.040 172.605 174.600 0.075 0.000 1.150 353 S CA -0.607 57.565 58.200 -0.048 0.000 0.849 353 S CB 1.493 64.759 63.200 0.110 0.000 1.113 353 S HN 0.540 nan 8.310 nan 0.000 0.458 354 F N 2.290 122.519 119.950 0.466 0.000 2.426 354 F HA 0.493 5.023 4.527 0.005 0.000 0.348 354 F C 0.423 176.401 175.800 0.297 0.000 1.124 354 F CA -0.694 57.496 58.000 0.318 0.000 1.008 354 F CB 1.291 40.506 39.000 0.359 0.000 1.139 354 F HN 0.338 nan 8.300 nan 0.000 0.452 355 K N 3.864 124.350 120.400 0.143 0.000 2.258 355 K HA 0.346 4.669 4.320 0.005 0.000 0.284 355 K C -1.805 174.619 176.600 -0.293 0.000 1.051 355 K CA -0.327 55.801 56.287 -0.265 0.000 0.923 355 K CB 0.510 32.360 32.500 -1.083 0.000 1.046 355 K HN 0.640 nan 8.250 nan 0.000 0.474 356 Y N 3.500 123.840 120.300 0.067 0.000 2.488 356 Y HA 0.237 4.790 4.550 0.005 0.000 0.330 356 Y C 0.842 176.773 175.900 0.052 0.000 1.013 356 Y CA 0.189 58.352 58.100 0.106 0.000 1.304 356 Y CB 1.584 40.204 38.460 0.266 0.000 1.098 356 Y HN 1.059 nan 8.280 nan 0.000 0.498 357 G N 2.690 111.505 108.800 0.025 0.000 2.596 357 G HA2 -0.460 3.503 3.960 0.005 0.000 0.304 357 G HA3 -0.460 3.503 3.960 0.005 0.000 0.304 357 G C 0.842 175.715 174.900 -0.044 0.000 1.189 357 G CA 1.036 46.133 45.100 -0.006 0.000 0.986 357 G HN 0.647 nan 8.290 nan 0.000 0.548 358 N N 1.842 120.568 118.700 0.044 0.000 2.398 358 N HA 0.395 5.138 4.740 0.005 0.000 0.188 358 N C 1.057 176.625 175.510 0.096 0.000 1.122 358 N CA 0.892 53.993 53.050 0.085 0.000 0.866 358 N CB 0.355 38.886 38.487 0.073 0.000 0.970 358 N HN 0.791 nan 8.380 nan 0.000 0.462 359 G N -0.403 108.444 108.800 0.078 0.000 2.502 359 G HA2 0.568 4.531 3.960 0.005 0.000 0.305 359 G HA3 0.568 4.531 3.960 0.005 0.000 0.305 359 G C -1.182 173.794 174.900 0.125 0.000 1.190 359 G CA -0.344 44.706 45.100 -0.084 0.000 0.933 359 G HN 0.039 nan 8.290 nan 0.000 0.503 360 V N -0.157 119.733 119.914 -0.039 0.000 2.891 360 V HA 0.528 4.651 4.120 0.005 0.000 0.304 360 V C -1.876 174.444 176.094 0.377 0.000 1.171 360 V CA -1.111 61.397 62.300 0.348 0.000 0.943 360 V CB 1.812 33.861 31.823 0.377 0.000 1.037 360 V HN 0.776 nan 8.190 nan 0.000 0.427 361 W N 6.612 128.327 121.300 0.691 0.000 2.342 361 W HA 0.643 5.306 4.660 0.005 0.000 0.310 361 W C 0.032 176.694 176.519 0.239 0.000 1.128 361 W CA -0.306 57.404 57.345 0.608 0.000 1.322 361 W CB 1.224 31.192 29.460 0.845 0.000 1.251 361 W HN 0.418 nan 8.180 nan 0.000 0.439 362 I N 4.298 125.027 120.570 0.264 0.000 2.321 362 I HA 0.407 4.580 4.170 0.005 0.000 0.291 362 I C 0.865 176.788 176.117 -0.323 0.000 0.998 362 I CA -0.551 60.691 61.300 -0.096 0.000 1.227 362 I CB 0.987 38.899 38.000 -0.147 0.000 1.368 362 I HN 0.422 nan 8.210 nan 0.000 0.466 363 G N 6.331 114.677 108.800 -0.755 0.000 2.343 363 G HA2 0.747 4.710 3.960 0.005 0.000 0.319 363 G HA3 0.747 4.710 3.960 0.005 0.000 0.319 363 G C -0.686 173.666 174.900 -0.913 0.000 1.126 363 G CA -0.502 44.022 45.100 -0.961 0.000 0.889 363 G HN 0.774 nan 8.290 nan 0.000 0.457 364 R N -0.002 119.769 120.500 -1.215 0.000 2.716 364 R HA 0.663 5.006 4.340 0.005 0.000 0.271 364 R C -0.129 175.675 176.300 -0.826 0.000 1.028 364 R CA -0.795 54.839 56.100 -0.777 0.000 0.883 364 R CB 0.423 30.473 30.300 -0.417 0.000 1.250 364 R HN 0.562 nan 8.270 nan 0.000 0.465 365 T N -0.912 113.486 114.554 -0.260 0.000 2.802 365 T HA 0.180 4.533 4.350 0.005 0.000 0.305 365 T C 0.663 175.298 174.700 -0.108 0.000 1.053 365 T CA -0.456 61.616 62.100 -0.047 0.000 1.058 365 T CB 0.983 69.906 68.868 0.091 0.000 0.988 365 T HN 0.693 nan 8.240 nan 0.000 0.539 366 K N 0.259 120.638 120.400 -0.035 0.000 2.211 366 K HA 0.099 4.422 4.320 0.005 0.000 0.201 366 K C 1.376 177.963 176.600 -0.022 0.000 1.052 366 K CA 0.247 56.508 56.287 -0.044 0.000 0.973 366 K CB 0.087 32.577 32.500 -0.016 0.000 0.766 366 K HN 0.605 nan 8.250 nan 0.000 0.466 367 S N 1.082 116.784 115.700 0.003 0.000 2.565 367 S HA 0.140 4.613 4.470 0.005 0.000 0.274 367 S C 1.073 175.684 174.600 0.019 0.000 1.309 367 S CA -0.690 57.517 58.200 0.011 0.000 1.043 367 S CB 0.611 63.824 63.200 0.021 0.000 0.939 367 S HN 0.303 nan 8.310 nan 0.000 0.504 368 I N 2.243 122.824 120.570 0.019 0.000 3.419 368 I HA 0.170 4.343 4.170 0.005 0.000 0.286 368 I C 1.253 177.387 176.117 0.028 0.000 1.268 368 I CA 0.614 61.929 61.300 0.024 0.000 1.414 368 I CB -0.040 37.976 38.000 0.026 0.000 1.074 368 I HN 0.582 nan 8.210 nan 0.000 0.457 369 S N -1.108 114.612 115.700 0.035 0.000 2.575 369 S HA 0.250 4.723 4.470 0.005 0.000 0.230 369 S C 0.791 175.429 174.600 0.064 0.000 1.062 369 S CA -0.093 58.131 58.200 0.040 0.000 0.913 369 S CB 0.154 63.373 63.200 0.032 0.000 0.837 369 S HN 0.385 nan 8.310 nan 0.000 0.487 370 S N 0.513 116.260 115.700 0.079 0.000 2.632 370 S HA 0.555 5.028 4.470 0.005 0.000 0.289 370 S C -1.058 173.632 174.600 0.150 0.000 1.115 370 S CA -0.879 57.395 58.200 0.123 0.000 0.889 370 S CB 1.343 64.625 63.200 0.137 0.000 1.116 370 S HN 0.346 nan 8.310 nan 0.000 0.486 371 R N 2.729 123.356 120.500 0.212 0.000 3.710 371 R HA 0.310 4.653 4.340 0.005 0.000 0.201 371 R C -0.500 175.970 176.300 0.283 0.000 1.641 371 R CA 0.018 56.268 56.100 0.250 0.000 1.390 371 R CB -0.592 29.872 30.300 0.273 0.000 1.341 371 R HN 0.379 nan 8.270 nan 0.000 0.728 372 N N 0.783 119.591 118.700 0.181 0.000 2.258 372 N HA 0.379 5.122 4.740 0.005 0.000 0.299 372 N C -0.083 175.487 175.510 0.100 0.000 1.047 372 N CA -0.073 53.035 53.050 0.097 0.000 0.814 372 N CB 2.337 40.788 38.487 -0.058 0.000 1.413 372 N HN 0.500 nan 8.380 nan 0.000 0.478 373 G N 0.782 109.649 108.800 0.113 0.000 2.846 373 G HA2 -0.174 3.789 3.960 0.005 0.000 0.660 373 G HA3 -0.174 3.789 3.960 0.005 0.000 0.660 373 G C -1.293 173.774 174.900 0.278 0.000 1.464 373 G CA -0.544 44.640 45.100 0.141 0.000 0.891 373 G HN 0.501 nan 8.290 nan 0.000 0.552 374 F N 0.643 120.637 119.950 0.073 0.000 2.665 374 F HA 0.623 5.153 4.527 0.005 0.000 0.308 374 F C -0.475 175.347 175.800 0.036 0.000 1.112 374 F CA 0.015 58.052 58.000 0.062 0.000 0.972 374 F CB 1.828 40.904 39.000 0.127 0.000 1.295 374 F HN 1.035 nan 8.300 nan 0.000 0.440 375 E N 5.036 124.974 120.200 -0.437 0.000 2.392 375 E HA 0.510 4.863 4.350 0.005 0.000 0.279 375 E C -1.923 174.456 176.600 -0.368 0.000 0.964 375 E CA -1.193 55.073 56.400 -0.223 0.000 0.777 375 E CB 2.399 31.996 29.700 -0.171 0.000 1.249 375 E HN 0.382 nan 8.360 nan 0.000 0.449 376 M N 2.611 122.151 119.600 -0.101 0.000 2.205 376 M HA 0.494 4.977 4.480 0.005 0.000 0.344 376 M C -0.771 175.686 176.300 0.262 0.000 1.085 376 M CA -0.617 54.687 55.300 0.006 0.000 1.001 376 M CB 0.787 33.385 32.600 -0.005 0.000 1.626 376 M HN 0.611 nan 8.290 nan 0.000 0.442 377 I N 2.447 123.144 120.570 0.211 0.000 2.466 377 I HA 0.338 4.511 4.170 0.005 0.000 0.289 377 I C -0.865 175.256 176.117 0.006 0.000 1.026 377 I CA -0.583 60.737 61.300 0.034 0.000 1.078 377 I CB 2.151 39.948 38.000 -0.339 0.000 1.249 377 I HN 0.715 nan 8.210 nan 0.000 0.429 378 W N 7.584 128.576 121.300 -0.514 0.000 2.332 378 W HA 0.298 4.961 4.660 0.005 0.000 0.306 378 W C -1.148 175.153 176.519 -0.363 0.000 1.149 378 W CA -0.225 56.558 57.345 -0.937 0.000 1.271 378 W CB 1.188 29.794 29.460 -1.423 0.000 1.243 378 W HN 0.472 nan 8.180 nan 0.000 0.459 379 D N 9.180 129.006 120.400 -0.957 0.000 2.446 379 D HA 0.210 4.853 4.640 0.005 0.000 0.251 379 D C -1.359 174.251 176.300 -1.149 0.000 1.137 379 D CA -2.483 51.040 54.000 -0.795 0.000 0.890 379 D CB 1.799 42.380 40.800 -0.365 0.000 1.071 379 D HN 0.146 nan 8.370 nan 0.000 0.528 380 P HA -0.097 nan 4.420 nan 0.000 0.223 380 P C 0.338 177.399 177.300 -0.400 0.000 1.144 380 P CA 0.847 63.401 63.100 -0.910 0.000 0.783 380 P CB 0.247 31.705 31.700 -0.404 0.000 0.771 381 N N -1.843 116.676 118.700 -0.302 0.000 2.305 381 N HA 0.093 4.836 4.740 0.005 0.000 0.248 381 N C 1.303 176.763 175.510 -0.083 0.000 1.290 381 N CA -0.120 52.854 53.050 -0.128 0.000 0.873 381 N CB -0.927 37.511 38.487 -0.082 0.000 1.261 381 N HN -0.082 nan 8.380 nan 0.000 0.504 382 G N -0.571 108.151 108.800 -0.131 0.000 2.572 382 G HA2 -0.167 3.796 3.960 0.005 0.000 0.216 382 G HA3 -0.167 3.796 3.960 0.005 0.000 0.216 382 G C 0.787 175.707 174.900 0.034 0.000 1.133 382 G CA -0.091 44.963 45.100 -0.077 0.000 0.791 382 G HN 0.398 nan 8.290 nan 0.000 0.538 383 W N 2.056 123.308 121.300 -0.080 0.000 2.388 383 W HA -0.110 4.553 4.660 0.005 0.000 0.294 383 W C 1.911 178.442 176.519 0.020 0.000 1.212 383 W CA 2.044 59.367 57.345 -0.038 0.000 1.271 383 W CB 0.085 29.501 29.460 -0.074 0.000 1.126 383 W HN 0.306 nan 8.180 nan 0.000 0.535 384 T N -3.241 111.413 114.554 0.168 0.000 2.975 384 T HA 0.287 4.640 4.350 0.005 0.000 0.261 384 T C 0.711 175.442 174.700 0.052 0.000 0.984 384 T CA 0.311 62.481 62.100 0.118 0.000 0.911 384 T CB 0.280 69.254 68.868 0.177 0.000 1.127 384 T HN -0.012 nan 8.240 nan 0.000 0.514 385 G N 1.170 109.982 108.800 0.020 0.000 2.367 385 G HA2 0.458 4.421 3.960 0.005 0.000 0.314 385 G HA3 0.458 4.421 3.960 0.005 0.000 0.314 385 G C 0.707 175.583 174.900 -0.039 0.000 1.130 385 G CA -0.103 44.989 45.100 -0.013 0.000 0.864 385 G HN 0.260 nan 8.290 nan 0.000 0.486 386 T N -1.419 113.110 114.554 -0.041 0.000 3.069 386 T HA 0.119 4.472 4.350 0.005 0.000 0.252 386 T C 0.641 175.293 174.700 -0.081 0.000 1.053 386 T CA 0.273 62.341 62.100 -0.054 0.000 0.964 386 T CB -0.319 68.530 68.868 -0.032 0.000 1.005 386 T HN 0.637 nan 8.240 nan 0.000 0.532 387 D N 2.384 122.736 120.400 -0.080 0.000 2.384 387 D HA 0.136 4.779 4.640 0.005 0.000 0.244 387 D C 0.753 176.981 176.300 -0.121 0.000 1.251 387 D CA -0.636 53.310 54.000 -0.090 0.000 0.961 387 D CB 0.417 41.171 40.800 -0.077 0.000 1.116 387 D HN 0.194 nan 8.370 nan 0.000 0.484 388 N N -0.716 117.916 118.700 -0.112 0.000 2.275 388 N HA 0.042 4.785 4.740 0.005 0.000 0.236 388 N C -1.119 174.381 175.510 -0.018 0.000 1.154 388 N CA -0.599 52.388 53.050 -0.105 0.000 0.866 388 N CB -0.771 37.636 38.487 -0.135 0.000 1.093 388 N HN 0.412 nan 8.380 nan 0.000 0.515 389 N N 0.457 119.119 118.700 -0.063 0.000 2.530 389 N HA 0.418 5.162 4.740 0.005 0.000 0.277 389 N C -0.958 174.522 175.510 -0.049 0.000 1.168 389 N CA -0.557 52.421 53.050 -0.121 0.000 0.979 389 N CB 0.687 39.084 38.487 -0.152 0.000 1.141 389 N HN 0.264 nan 8.380 nan 0.000 0.459 390 F N -1.933 117.926 119.950 -0.152 0.000 2.664 390 F HA 0.571 5.101 4.527 0.005 0.000 0.317 390 F C 0.231 175.949 175.800 -0.137 0.000 1.108 390 F CA -0.955 56.931 58.000 -0.192 0.000 0.957 390 F CB 1.247 40.139 39.000 -0.181 0.000 1.365 390 F HN 0.215 nan 8.300 nan 0.000 0.475 391 S N 0.326 116.058 115.700 0.054 0.000 2.502 391 S HA 0.463 4.936 4.470 0.005 0.000 0.228 391 S C 0.316 175.041 174.600 0.208 0.000 1.061 391 S CA 0.308 58.542 58.200 0.058 0.000 0.935 391 S CB 0.224 63.477 63.200 0.089 0.000 0.809 391 S HN 0.476 nan 8.310 nan 0.000 0.510 395 Q N 3.639 123.616 119.800 0.295 0.000 2.325 395 Q HA 0.256 4.599 4.340 0.005 0.000 0.270 395 Q C -1.224 174.916 176.000 0.234 0.000 1.020 395 Q CA -0.767 55.216 55.803 0.301 0.000 0.785 395 Q CB 1.407 30.388 28.738 0.406 0.000 1.259 395 Q HN 0.537 nan 8.270 nan 0.000 0.452 396 D N 4.216 124.754 120.400 0.230 0.000 2.389 396 D HA 0.094 4.737 4.640 0.005 0.000 0.247 396 D C 0.642 177.129 176.300 0.311 0.000 1.128 396 D CA 0.143 54.272 54.000 0.215 0.000 0.884 396 D CB 1.133 42.045 40.800 0.186 0.000 1.194 396 D HN 0.523 nan 8.370 nan 0.000 0.441 397 I N 0.730 121.489 120.570 0.316 0.000 3.873 397 I HA 0.068 4.241 4.170 0.005 0.000 0.284 397 I C 0.344 176.754 176.117 0.489 0.000 1.186 397 I CA 0.501 62.065 61.300 0.441 0.000 1.362 397 I CB 0.297 38.526 38.000 0.382 0.000 1.432 397 I HN 0.070 nan 8.210 nan 0.000 0.454 398 V N 1.060 121.188 119.914 0.358 0.000 2.686 398 V HA 0.645 4.769 4.120 0.005 0.000 0.306 398 V C 0.303 176.480 176.094 0.138 0.000 1.065 398 V CA -0.948 61.506 62.300 0.257 0.000 0.894 398 V CB 1.557 33.562 31.823 0.304 0.000 1.004 398 V HN 0.353 nan 8.190 nan 0.000 0.424 399 G N 2.148 110.970 108.800 0.037 0.000 2.559 399 G HA2 0.254 4.217 3.960 0.005 0.000 0.235 399 G HA3 0.254 4.217 3.960 0.005 0.000 0.235 399 G C 0.934 175.824 174.900 -0.016 0.000 1.266 399 G CA -0.086 45.008 45.100 -0.011 0.000 0.847 399 G HN 0.877 nan 8.290 nan 0.000 0.583 400 I N 0.719 121.273 120.570 -0.027 0.000 2.454 400 I HA -0.152 4.021 4.170 0.005 0.000 0.254 400 I C 1.802 177.855 176.117 -0.107 0.000 1.156 400 I CA 1.055 62.330 61.300 -0.042 0.000 1.433 400 I CB 0.048 38.029 38.000 -0.033 0.000 1.082 400 I HN 0.617 nan 8.210 nan 0.000 0.432 401 N N 0.297 118.916 118.700 -0.135 0.000 2.383 401 N HA 0.020 4.763 4.740 0.005 0.000 0.192 401 N C -0.380 174.921 175.510 -0.349 0.000 1.141 401 N CA -0.058 52.859 53.050 -0.222 0.000 0.851 401 N CB 0.319 38.709 38.487 -0.162 0.000 0.976 401 N HN 0.283 nan 8.380 nan 0.000 0.465 402 E N -0.061 119.975 120.200 -0.273 0.000 2.221 402 E HA 0.164 4.517 4.350 0.005 0.000 0.268 402 E C -0.774 175.687 176.600 -0.231 0.000 0.933 402 E CA -0.604 55.630 56.400 -0.277 0.000 0.809 402 E CB 1.014 30.670 29.700 -0.074 0.000 1.190 402 E HN 0.115 nan 8.360 nan 0.000 0.406 403 W N 1.693 123.038 121.300 0.076 0.000 2.216 403 W HA 0.161 4.825 4.660 0.006 0.000 0.326 403 W C 1.108 177.703 176.519 0.128 0.000 1.319 403 W CA -0.116 57.282 57.345 0.088 0.000 1.213 403 W CB 0.501 29.999 29.460 0.063 0.000 1.171 403 W HN 0.423 nan 8.180 nan 0.000 0.557 404 S N 1.679 117.613 115.700 0.390 0.000 2.998 404 S HA 0.993 5.466 4.470 0.005 0.000 0.307 404 S C 0.046 174.842 174.600 0.327 0.000 1.063 404 S CA -0.284 58.116 58.200 0.332 0.000 0.895 404 S CB 1.766 65.176 63.200 0.350 0.000 1.362 404 S HN 0.829 nan 8.310 nan 0.000 0.657 405 G N -0.758 108.240 108.800 0.331 0.000 2.539 405 G HA2 0.361 4.324 3.960 0.005 0.000 0.138 405 G HA3 0.361 4.324 3.960 0.005 0.000 0.138 405 G C -1.691 173.497 174.900 0.481 0.000 1.148 405 G CA -0.703 44.614 45.100 0.363 0.000 1.057 405 G HN 0.530 nan 8.290 nan 0.000 0.511 406 Y N 1.738 122.214 120.300 0.293 0.000 2.550 406 Y HA 0.473 5.027 4.550 0.006 0.000 0.343 406 Y C 1.246 177.296 175.900 0.251 0.000 1.245 406 Y CA -0.186 58.112 58.100 0.330 0.000 1.462 406 Y CB 0.925 39.672 38.460 0.478 0.000 1.340 406 Y HN 0.699 nan 8.280 nan 0.000 0.604 407 S N 0.282 116.032 115.700 0.083 0.000 2.588 407 S HA 0.956 5.429 4.470 0.005 0.000 0.275 407 S C -0.500 173.622 174.600 -0.796 0.000 1.130 407 S CA -0.396 57.540 58.200 -0.440 0.000 0.855 407 S CB 2.254 65.447 63.200 -0.012 0.000 1.116 407 S HN 1.016 nan 8.310 nan 0.000 0.472 408 G N 0.475 108.317 108.800 -1.596 0.000 2.698 408 G HA2 0.612 4.575 3.960 0.005 0.000 0.293 408 G HA3 0.612 4.575 3.960 0.005 0.000 0.293 408 G C -0.778 173.555 174.900 -0.945 0.000 1.437 408 G CA -0.361 44.158 45.100 -0.969 0.000 0.852 408 G HN 1.342 nan 8.290 nan 0.000 0.499 409 S N -0.797 114.657 115.700 -0.410 0.000 2.610 409 S HA 0.862 5.335 4.470 0.005 0.000 0.273 409 S C -0.472 174.352 174.600 0.374 0.000 1.274 409 S CA -0.468 57.605 58.200 -0.212 0.000 1.023 409 S CB 1.024 64.132 63.200 -0.154 0.000 0.962 409 S HN 1.671 nan 8.310 nan 0.000 0.523 410 F N -0.407 119.709 119.950 0.277 0.000 2.654 410 F HA 0.777 5.308 4.527 0.006 0.000 0.308 410 F C -0.624 175.333 175.800 0.262 0.000 1.108 410 F CA -1.152 57.047 58.000 0.332 0.000 0.957 410 F CB 0.611 39.856 39.000 0.409 0.000 1.309 410 F HN 0.633 nan 8.300 nan 0.000 0.446 411 V N 0.661 120.743 119.914 0.281 0.000 4.781 411 V HA 0.775 4.898 4.120 0.005 0.000 0.288 411 V C 0.486 176.663 176.094 0.138 0.000 1.442 411 V CA 0.003 62.353 62.300 0.083 0.000 0.846 411 V CB 0.647 32.544 31.823 0.124 0.000 1.330 411 V HN 2.052 nan 8.190 nan 0.000 0.450 412 L N -1.934 119.289 121.223 0.000 0.000 2.072 412 L HA -0.198 4.145 4.340 0.005 0.000 0.487 412 L C 1.473 178.347 176.870 0.006 0.000 0.716 412 L CA 3.235 58.078 54.840 0.004 0.000 3.179 412 L CB -1.939 40.130 42.059 0.016 0.000 0.702 412 L HN 1.315 nan 8.230 nan 0.000 0.758 413 T N -2.755 111.799 114.554 -0.001 0.000 3.044 413 T HA 0.511 4.865 4.350 0.005 0.000 0.255 413 T C 1.844 176.538 174.700 -0.010 0.000 1.073 413 T CA 1.193 63.288 62.100 -0.008 0.000 1.125 413 T CB 0.347 69.200 68.868 -0.026 0.000 0.908 413 T HN 1.981 nan 8.240 nan 0.000 0.480 414 G N 1.361 110.156 108.800 -0.009 0.000 2.179 414 G HA2 -0.203 3.760 3.960 0.005 0.000 0.260 414 G HA3 -0.203 3.760 3.960 0.005 0.000 0.260 414 G C 0.023 174.913 174.900 -0.016 0.000 0.977 414 G CA 0.293 45.387 45.100 -0.010 0.000 0.641 414 G HN 0.633 nan 8.290 nan 0.000 0.533 415 L N 0.407 121.616 121.223 -0.022 0.000 2.482 415 L HA 0.469 4.812 4.340 0.005 0.000 0.242 415 L C 1.350 178.206 176.870 -0.024 0.000 1.210 415 L CA 0.123 54.945 54.840 -0.030 0.000 0.819 415 L CB 0.303 42.335 42.059 -0.044 0.000 1.203 415 L HN 0.262 nan 8.230 nan 0.000 0.495 416 D N -1.404 118.980 120.400 -0.026 0.000 2.463 416 D HA 0.157 4.801 4.640 0.005 0.000 0.224 416 D C -0.298 175.990 176.300 -0.021 0.000 1.174 416 D CA -0.324 53.665 54.000 -0.020 0.000 0.829 416 D CB -0.096 40.693 40.800 -0.018 0.000 0.993 416 D HN 0.480 nan 8.370 nan 0.000 0.497 417 c N -1.626 116.957 118.600 -0.028 0.000 3.318 417 c HA 0.694 5.267 4.570 0.005 0.000 0.322 417 c C -0.327 173.741 174.090 -0.037 0.000 1.398 417 c CA -1.402 54.909 56.329 -0.030 0.000 1.339 417 c CB 0.505 42.993 42.510 -0.037 0.000 1.668 417 c HN 0.146 nan 8.230 nan 0.000 0.462 418 I N 2.273 122.821 120.570 -0.037 0.000 2.352 418 I HA 0.357 4.531 4.170 0.005 0.000 0.290 418 I C 0.691 176.749 176.117 -0.099 0.000 1.036 418 I CA 0.066 61.341 61.300 -0.042 0.000 1.336 418 I CB 0.583 38.578 38.000 -0.008 0.000 1.407 418 I HN 0.717 nan 8.210 nan 0.000 0.497 419 R N 8.868 129.296 120.500 -0.119 0.000 2.265 419 R HA 0.394 4.737 4.340 0.005 0.000 0.314 419 R C -2.612 173.527 176.300 -0.270 0.000 1.053 419 R CA -1.437 54.547 56.100 -0.194 0.000 0.931 419 R CB 0.954 31.144 30.300 -0.183 0.000 1.024 419 R HN 0.230 nan 8.270 nan 0.000 0.457 420 P HA 0.221 nan 4.420 nan 0.000 0.285 420 P C -0.863 176.238 177.300 -0.331 0.000 1.259 420 P CA -0.489 62.247 63.100 -0.607 0.000 0.794 420 P CB 1.092 32.096 31.700 -1.159 0.000 0.940 421 c N 3.034 121.406 118.600 -0.381 0.000 3.108 421 c HA 0.858 5.431 4.570 0.005 0.000 0.321 421 c C -0.578 173.310 174.090 -0.336 0.000 1.357 421 c CA -0.373 55.648 56.329 -0.512 0.000 1.562 421 c CB 1.137 42.768 42.510 -1.465 0.000 2.003 421 c HN 0.698 nan 8.230 nan 0.000 0.460 422 F N -0.282 119.489 119.950 -0.298 0.000 2.668 422 F HA 0.856 5.386 4.527 0.005 0.000 0.309 422 F C -1.343 174.623 175.800 0.277 0.000 1.117 422 F CA -1.174 56.669 58.000 -0.260 0.000 0.951 422 F CB 0.901 39.370 39.000 -0.885 0.000 1.323 422 F HN 0.835 nan 8.300 nan 0.000 0.451 423 W N 1.517 123.049 121.300 0.388 0.000 2.799 423 W HA 0.861 5.524 4.660 0.006 0.000 0.349 423 W C -2.271 174.426 176.519 0.296 0.000 1.100 423 W CA -1.591 55.930 57.345 0.294 0.000 1.174 423 W CB 1.058 30.666 29.460 0.248 0.000 1.427 423 W HN 0.534 nan 8.180 nan 0.000 0.547 424 V N 1.514 121.754 119.914 0.543 0.000 2.588 424 V HA 0.203 4.326 4.120 0.005 0.000 0.304 424 V C -0.239 176.137 176.094 0.471 0.000 1.042 424 V CA -0.824 61.668 62.300 0.321 0.000 0.877 424 V CB 1.650 33.456 31.823 -0.029 0.000 0.996 424 V HN 0.639 nan 8.190 nan 0.000 0.425 425 E N 4.548 125.068 120.200 0.534 0.000 2.229 425 E HA 0.452 4.805 4.350 0.005 0.000 0.283 425 E C -1.270 175.501 176.600 0.286 0.000 1.030 425 E CA -0.555 56.085 56.400 0.402 0.000 0.836 425 E CB 1.048 31.022 29.700 0.456 0.000 1.068 425 E HN 0.636 nan 8.360 nan 0.000 0.401 426 L N 6.951 128.310 121.223 0.228 0.000 2.297 426 L HA 0.393 4.736 4.340 0.005 0.000 0.277 426 L C -0.080 176.896 176.870 0.176 0.000 1.040 426 L CA -0.563 54.413 54.840 0.226 0.000 0.867 426 L CB 0.472 42.667 42.059 0.226 0.000 1.244 426 L HN 0.503 nan 8.230 nan 0.000 0.433 427 I N 4.063 124.727 120.570 0.158 0.000 2.471 427 I HA 0.236 4.409 4.170 0.005 0.000 0.286 427 I C 0.229 176.294 176.117 -0.088 0.000 1.079 427 I CA -0.190 61.136 61.300 0.044 0.000 1.398 427 I CB 0.373 38.383 38.000 0.016 0.000 1.403 427 I HN 0.500 nan 8.210 nan 0.000 0.530 428 R N 4.492 124.914 120.500 -0.130 0.000 2.711 428 R HA 0.801 5.145 4.340 0.005 0.000 0.284 428 R C 0.247 176.233 176.300 -0.523 0.000 0.968 428 R CA -0.479 55.421 56.100 -0.334 0.000 0.924 428 R CB 1.579 31.812 30.300 -0.113 0.000 1.162 428 R HN 0.909 nan 8.270 nan 0.000 0.465 429 G N 1.799 110.115 108.800 -0.805 0.000 2.443 429 G HA2 -0.204 3.759 3.960 0.005 0.000 0.209 429 G HA3 -0.204 3.759 3.960 0.005 0.000 0.209 429 G C -0.989 173.526 174.900 -0.642 0.000 1.176 429 G CA -0.836 43.680 45.100 -0.974 0.000 1.074 429 G HN 0.396 nan 8.290 nan 0.000 0.577 430 R N 1.129 121.330 120.500 -0.499 0.000 2.694 430 R HA 0.396 4.739 4.340 0.005 0.000 0.268 430 R C -1.630 174.518 176.300 -0.252 0.000 1.061 430 R CA -1.182 54.727 56.100 -0.318 0.000 1.133 430 R CB -0.002 30.166 30.300 -0.221 0.000 1.020 430 R HN 0.347 nan 8.270 nan 0.000 0.475 431 P HA 0.157 nan 4.420 nan 0.000 0.261 431 P C 0.363 177.560 177.300 -0.172 0.000 1.268 431 P CA 0.280 63.287 63.100 -0.155 0.000 0.833 431 P CB 0.505 32.155 31.700 -0.083 0.000 1.231 432 K N 0.049 120.294 120.400 -0.259 0.000 2.305 432 K HA 0.123 4.446 4.320 0.005 0.000 0.199 432 K C 0.762 177.204 176.600 -0.263 0.000 1.047 432 K CA 0.731 56.873 56.287 -0.241 0.000 0.976 432 K CB 0.457 32.717 32.500 -0.400 0.000 0.765 432 K HN 0.402 nan 8.250 nan 0.000 0.474 436 T N -2.636 111.714 114.554 -0.339 0.000 2.858 436 T HA 0.549 4.902 4.350 0.005 0.000 0.285 436 T C 1.083 175.603 174.700 -0.299 0.000 1.052 436 T CA -0.914 60.933 62.100 -0.422 0.000 1.009 436 T CB 1.234 69.456 68.868 -1.076 0.000 1.241 436 T HN 0.225 nan 8.240 nan 0.000 0.542 437 I N -2.495 117.982 120.570 -0.155 0.000 3.860 437 I HA 0.424 4.597 4.170 0.005 0.000 0.319 437 I C 0.266 176.405 176.117 0.036 0.000 1.279 437 I CA -0.819 60.474 61.300 -0.012 0.000 1.220 437 I CB 0.041 38.102 38.000 0.102 0.000 1.027 437 I HN 0.602 nan 8.210 nan 0.000 0.428 438 W N 1.093 122.345 121.300 -0.080 0.000 2.850 438 W HA 0.726 5.389 4.660 0.005 0.000 0.349 438 W C -1.320 175.131 176.519 -0.113 0.000 1.133 438 W CA -1.065 56.232 57.345 -0.080 0.000 1.117 438 W CB 0.552 29.966 29.460 -0.077 0.000 1.442 438 W HN -0.317 nan 8.180 nan 0.000 0.575 439 T N 1.714 116.397 114.554 0.214 0.000 2.921 439 T HA 0.473 4.827 4.350 0.005 0.000 0.297 439 T C -1.104 173.754 174.700 0.263 0.000 1.013 439 T CA -0.305 61.839 62.100 0.074 0.000 0.990 439 T CB 1.953 70.798 68.868 -0.038 0.000 1.023 439 T HN 0.542 nan 8.240 nan 0.000 0.447 440 S N 1.050 116.919 115.700 0.280 0.000 2.625 440 S HA 0.881 5.354 4.470 0.005 0.000 0.271 440 S C -1.058 173.618 174.600 0.127 0.000 1.161 440 S CA -0.480 57.842 58.200 0.203 0.000 0.820 440 S CB 1.687 65.005 63.200 0.197 0.000 1.137 440 S HN 1.088 nan 8.310 nan 0.000 0.470 441 G N 0.931 109.773 108.800 0.071 0.000 2.612 441 G HA2 0.639 4.602 3.960 0.005 0.000 0.298 441 G HA3 0.639 4.602 3.960 0.005 0.000 0.298 441 G C -0.608 174.317 174.900 0.040 0.000 1.336 441 G CA -0.144 44.995 45.100 0.066 0.000 0.953 441 G HN 1.102 nan 8.290 nan 0.000 0.482 442 S N -0.735 115.006 115.700 0.068 0.000 2.786 442 S HA 0.891 5.364 4.470 0.005 0.000 0.307 442 S C 0.108 174.753 174.600 0.075 0.000 1.121 442 S CA 0.042 58.268 58.200 0.043 0.000 0.975 442 S CB 1.682 64.920 63.200 0.063 0.000 1.220 442 S HN 1.788 nan 8.310 nan 0.000 0.550 443 S N -0.313 115.422 115.700 0.059 0.000 2.564 443 S HA 0.777 5.250 4.470 0.005 0.000 0.274 443 S C -0.682 173.972 174.600 0.090 0.000 1.124 443 S CA -1.007 57.254 58.200 0.102 0.000 0.869 443 S CB 0.829 64.058 63.200 0.049 0.000 1.105 443 S HN 1.305 nan 8.310 nan 0.000 0.472 444 I N -0.706 119.951 120.570 0.145 0.000 2.934 444 I HA 0.919 5.093 4.170 0.005 0.000 0.306 444 I C -0.685 175.481 176.117 0.080 0.000 1.110 444 I CA -0.926 60.403 61.300 0.048 0.000 1.019 444 I CB 2.275 40.342 38.000 0.112 0.000 1.227 444 I HN 0.896 nan 8.210 nan 0.000 0.434 445 S N 2.389 117.994 115.700 -0.158 0.000 2.564 445 S HA 0.831 5.304 4.470 0.005 0.000 0.274 445 S C -1.343 172.981 174.600 -0.460 0.000 1.124 445 S CA -0.572 57.609 58.200 -0.032 0.000 0.869 445 S CB 1.868 65.242 63.200 0.288 0.000 1.105 445 S HN 0.575 nan 8.310 nan 0.000 0.472 446 F N -0.339 119.374 119.950 -0.395 0.000 2.599 446 F HA 0.740 5.270 4.527 0.005 0.000 0.311 446 F C -0.178 175.477 175.800 -0.243 0.000 1.076 446 F CA -0.840 56.947 58.000 -0.355 0.000 0.937 446 F CB 1.940 40.595 39.000 -0.574 0.000 1.282 446 F HN 0.810 nan 8.300 nan 0.000 0.460 447 c N 0.918 119.573 118.600 0.091 0.000 2.634 447 c HA 0.781 5.354 4.570 0.005 0.000 0.313 447 c C 0.479 174.590 174.090 0.035 0.000 1.198 447 c CA -0.948 55.365 56.329 -0.027 0.000 1.605 447 c CB 1.439 43.761 42.510 -0.313 0.000 2.196 447 c HN 1.014 nan 8.230 nan 0.000 0.486 448 G N 1.628 110.321 108.800 -0.179 0.000 2.380 448 G HA2 0.529 4.492 3.960 0.005 0.000 0.262 448 G HA3 0.529 4.492 3.960 0.005 0.000 0.262 448 G C -0.334 174.262 174.900 -0.506 0.000 1.243 448 G CA 0.137 44.781 45.100 -0.760 0.000 0.865 448 G HN 1.194 nan 8.290 nan 0.000 0.513 449 V N -0.036 119.576 119.914 -0.503 0.000 3.160 449 V HA 0.587 4.710 4.120 0.005 0.000 0.310 449 V C 0.094 176.000 176.094 -0.313 0.000 1.181 449 V CA -1.259 60.852 62.300 -0.315 0.000 1.047 449 V CB 2.295 34.006 31.823 -0.187 0.000 1.068 449 V HN 0.507 nan 8.190 nan 0.000 0.441 450 N N 0.480 119.051 118.700 -0.215 0.000 2.184 450 N HA 0.169 4.912 4.740 0.005 0.000 0.206 450 N C 0.611 176.051 175.510 -0.118 0.000 1.151 450 N CA 0.558 53.500 53.050 -0.180 0.000 0.878 450 N CB 0.773 39.163 38.487 -0.162 0.000 1.014 450 N HN 0.914 nan 8.380 nan 0.000 0.512 451 S N -0.211 115.429 115.700 -0.100 0.000 2.694 451 S HA 0.325 4.798 4.470 0.005 0.000 0.278 451 S C -0.100 174.476 174.600 -0.041 0.000 1.152 451 S CA -0.730 57.435 58.200 -0.059 0.000 1.010 451 S CB 1.028 64.202 63.200 -0.044 0.000 1.104 451 S HN -0.090 nan 8.310 nan 0.000 0.547 452 D N 1.687 122.080 120.400 -0.013 0.000 2.424 452 D HA 0.428 5.071 4.640 0.005 0.000 0.244 452 D C 0.504 176.826 176.300 0.036 0.000 1.134 452 D CA 0.499 54.507 54.000 0.012 0.000 0.881 452 D CB 0.855 41.666 40.800 0.019 0.000 1.191 452 D HN 0.740 nan 8.370 nan 0.000 0.445 453 T N -2.134 112.460 114.554 0.066 0.000 2.804 453 T HA 0.727 5.080 4.350 0.005 0.000 0.290 453 T C -0.675 174.122 174.700 0.161 0.000 1.099 453 T CA -0.927 61.248 62.100 0.124 0.000 1.011 453 T CB 1.671 70.621 68.868 0.137 0.000 1.291 453 T HN 0.183 nan 8.240 nan 0.000 0.523 454 V N -0.436 119.624 119.914 0.243 0.000 2.932 454 V HA 0.770 4.893 4.120 0.005 0.000 0.307 454 V C 0.122 176.442 176.094 0.376 0.000 1.147 454 V CA -0.121 62.326 62.300 0.245 0.000 0.951 454 V CB 1.867 33.785 31.823 0.158 0.000 1.031 454 V HN 1.459 nan 8.190 nan 0.000 0.426 455 G N 3.130 112.120 108.800 0.316 0.000 2.444 455 G HA2 0.579 4.542 3.960 0.005 0.000 0.268 455 G HA3 0.579 4.542 3.960 0.005 0.000 0.268 455 G C -1.365 173.753 174.900 0.364 0.000 1.203 455 G CA 0.018 45.340 45.100 0.370 0.000 0.835 455 G HN 0.912 nan 8.290 nan 0.000 0.543 456 W N -0.363 120.954 121.300 0.028 0.000 2.727 456 W HA 0.601 5.264 4.660 0.005 0.000 0.445 456 W C -0.987 175.368 176.519 -0.274 0.000 1.002 456 W CA -0.884 56.271 57.345 -0.318 0.000 1.253 456 W CB 1.104 30.041 29.460 -0.872 0.000 1.435 456 W HN 0.667 nan 8.180 nan 0.000 0.623 457 S N 1.632 116.868 115.700 -0.773 0.000 2.707 457 S HA 0.540 5.013 4.470 0.005 0.000 0.303 457 S C -1.583 172.597 174.600 -0.699 0.000 1.132 457 S CA -0.430 57.469 58.200 -0.501 0.000 1.046 457 S CB 0.265 63.222 63.200 -0.406 0.000 1.004 457 S HN 0.307 nan 8.310 nan 0.000 0.483 458 W N 6.463 127.763 121.300 -0.001 0.000 2.286 458 W HA 0.310 4.973 4.660 0.005 0.000 0.296 458 W C -2.770 173.786 176.519 0.062 0.000 0.911 458 W CA -1.846 55.515 57.345 0.027 0.000 1.761 458 W CB 0.736 30.316 29.460 0.201 0.000 1.820 458 W HN 0.502 nan 8.180 nan 0.000 0.403 459 P HA 0.100 nan 4.420 nan 0.000 0.279 459 P C 0.768 178.168 177.300 0.166 0.000 1.276 459 P CA -0.067 63.119 63.100 0.143 0.000 0.801 459 P CB 1.555 33.286 31.700 0.051 0.000 1.127 460 D N 0.157 120.669 120.400 0.187 0.000 2.092 460 D HA -0.106 4.537 4.640 0.005 0.000 0.193 460 D C 1.345 177.739 176.300 0.156 0.000 0.994 460 D CA 2.512 56.621 54.000 0.180 0.000 0.828 460 D CB -0.690 40.235 40.800 0.208 0.000 0.963 460 D HN 0.625 nan 8.370 nan 0.000 0.450 461 G N -0.828 108.066 108.800 0.156 0.000 2.176 461 G HA2 -0.183 3.780 3.960 0.005 0.000 0.253 461 G HA3 -0.183 3.780 3.960 0.005 0.000 0.253 461 G C 0.372 175.364 174.900 0.154 0.000 0.979 461 G CA 0.549 45.727 45.100 0.129 0.000 0.641 461 G HN 0.759 nan 8.290 nan 0.000 0.530 462 A N 0.019 122.957 122.820 0.197 0.000 2.371 462 A HA 0.615 4.939 4.320 0.005 0.000 0.257 462 A C 0.377 178.119 177.584 0.264 0.000 1.089 462 A CA -0.086 52.106 52.037 0.258 0.000 0.794 462 A CB 0.408 19.601 19.000 0.322 0.000 1.029 462 A HN 0.267 nan 8.150 nan 0.000 0.488 463 E N 1.687 122.076 120.200 0.314 0.000 2.055 463 E HA 0.399 4.752 4.350 0.005 0.000 0.274 463 E C -1.184 175.642 176.600 0.377 0.000 0.949 463 E CA -0.326 56.237 56.400 0.271 0.000 0.775 463 E CB 1.115 30.930 29.700 0.192 0.000 1.097 463 E HN 0.407 nan 8.360 nan 0.000 0.404 464 L N 3.947 125.316 121.223 0.244 0.000 2.352 464 L HA 0.456 4.799 4.340 0.005 0.000 0.269 464 L C -1.785 175.174 176.870 0.148 0.000 1.034 464 L CA -1.674 53.277 54.840 0.184 0.000 0.806 464 L CB 0.022 42.059 42.059 -0.037 0.000 1.244 464 L HN 0.327 nan 8.230 nan 0.000 0.447 465 P HA 0.379 nan 4.420 nan 0.000 0.277 465 P C -0.891 176.689 177.300 0.468 0.000 1.271 465 P CA -0.452 62.761 63.100 0.190 0.000 0.795 465 P CB 0.461 32.231 31.700 0.117 0.000 1.101 466 F N -0.992 119.110 119.950 0.254 0.000 2.403 466 F HA 0.215 4.744 4.527 0.004 0.000 0.326 466 F C 2.074 177.945 175.800 0.117 0.000 1.099 466 F CA -1.035 57.075 58.000 0.184 0.000 1.036 466 F CB -0.659 38.451 39.000 0.183 0.000 1.336 466 F HN 0.199 nan 8.300 nan 0.000 0.497 467 T N 1.090 115.769 114.554 0.208 0.000 2.720 467 T HA -0.192 4.161 4.350 0.005 0.000 0.268 467 T C 2.002 176.775 174.700 0.121 0.000 1.037 467 T CA 1.395 63.557 62.100 0.103 0.000 1.144 467 T CB -0.284 68.592 68.868 0.014 0.000 0.864 467 T HN 0.390 nan 8.240 nan 0.000 0.444 468 I N 0.503 121.165 120.570 0.153 0.000 2.756 468 I HA -0.000 4.173 4.170 0.005 0.000 0.262 468 I C -0.302 175.920 176.117 0.174 0.000 1.225 468 I CA 0.747 62.125 61.300 0.131 0.000 1.472 468 I CB -0.275 37.789 38.000 0.107 0.000 1.094 468 I HN 0.169 nan 8.210 nan 0.000 0.454 469 D N 0.000 120.550 120.400 0.250 0.000 6.856 469 D HA 0.000 4.643 4.640 0.005 0.000 0.175 469 D CA 0.000 54.137 54.000 0.228 0.000 0.868 469 D CB 0.000 40.876 40.800 0.127 0.000 0.688 469 D HN 0.000 nan 8.370 nan 0.000 0.683