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 2hu4_1_H DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.042 176.094 -0.086 0.000 1.182 83 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 83 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 84 K N 2.138 122.510 120.400 -0.047 0.000 2.230 84 K HA 0.508 4.829 4.320 0.000 0.000 0.253 84 K C -0.489 176.098 176.600 -0.022 0.000 1.008 84 K CA -0.327 55.940 56.287 -0.034 0.000 0.910 84 K CB 0.221 32.715 32.500 -0.010 0.000 0.994 84 K HN 0.412 nan 8.250 nan 0.000 0.495 85 L N 1.880 123.104 121.223 0.001 0.000 2.360 85 L HA 0.247 4.588 4.340 0.000 0.000 0.276 85 L C -0.075 176.816 176.870 0.036 0.000 1.121 85 L CA 0.223 55.078 54.840 0.026 0.000 0.845 85 L CB 0.320 42.412 42.059 0.055 0.000 1.143 85 L HN 0.719 nan 8.230 nan 0.000 0.452 86 A N 2.916 125.755 122.820 0.032 0.000 2.328 86 A HA 0.620 4.940 4.320 0.000 0.000 0.284 86 A C 0.802 178.411 177.584 0.042 0.000 1.160 86 A CA 0.106 52.163 52.037 0.033 0.000 0.818 86 A CB 0.432 19.445 19.000 0.023 0.000 1.087 86 A HN 0.847 nan 8.150 nan 0.000 0.504 87 G N 1.023 109.851 108.800 0.047 0.000 4.222 87 G HA2 0.150 4.110 3.960 0.000 0.000 0.301 87 G HA3 0.150 4.110 3.960 0.000 0.000 0.301 87 G C 0.480 175.394 174.900 0.023 0.000 1.171 87 G CA 0.226 45.353 45.100 0.046 0.000 0.937 87 G HN 0.914 nan 8.290 nan 0.000 0.557 88 N N -0.538 118.172 118.700 0.017 0.000 2.290 88 N HA -0.032 4.708 4.740 0.000 0.000 0.179 88 N C 1.534 177.044 175.510 0.000 0.000 1.016 88 N CA 0.282 53.335 53.050 0.005 0.000 0.871 88 N CB -0.052 38.439 38.487 0.006 0.000 0.987 88 N HN 0.192 nan 8.380 nan 0.000 0.431 89 S N 0.262 115.965 115.700 0.005 0.000 2.572 89 S HA 0.071 4.541 4.470 0.000 0.000 0.267 89 S C 0.182 174.780 174.600 -0.003 0.000 1.361 89 S CA -0.478 57.722 58.200 0.001 0.000 1.009 89 S CB 0.696 63.898 63.200 0.003 0.000 0.888 89 S HN 0.294 nan 8.310 nan 0.000 0.553 90 S N 1.068 116.763 115.700 -0.008 0.000 2.745 90 S HA 0.502 4.972 4.470 0.000 0.000 0.292 90 S C -0.378 174.208 174.600 -0.022 0.000 1.133 90 S CA -0.808 57.383 58.200 -0.015 0.000 0.998 90 S CB 0.593 63.785 63.200 -0.013 0.000 1.087 90 S HN 0.676 nan 8.310 nan 0.000 0.551 91 L N 1.618 122.809 121.223 -0.053 0.000 2.455 91 L HA 0.138 4.478 4.340 0.000 0.000 0.272 91 L C -0.145 176.741 176.870 0.026 0.000 1.174 91 L CA -0.488 54.298 54.840 -0.090 0.000 0.869 91 L CB -0.134 41.734 42.059 -0.319 0.000 1.130 91 L HN 0.655 nan 8.230 nan 0.000 0.474 92 c N 5.082 123.671 118.600 -0.018 0.000 2.653 92 c HA 0.175 4.745 4.570 0.000 0.000 0.421 92 c C -1.430 172.658 174.090 -0.004 0.000 1.334 92 c CA -1.199 55.115 56.329 -0.026 0.000 1.885 92 c CB -0.483 41.967 42.510 -0.100 0.000 2.645 92 c HN 0.540 nan 8.230 nan 0.000 0.601 93 P HA 0.350 nan 4.420 nan 0.000 0.268 93 P C -0.614 176.518 177.300 -0.279 0.000 1.205 93 P CA 0.490 63.489 63.100 -0.169 0.000 0.771 93 P CB 0.556 32.180 31.700 -0.126 0.000 0.858 94 I N -1.191 119.121 120.570 -0.430 0.000 3.191 94 I HA 0.478 4.648 4.170 0.000 0.000 0.313 94 I C 0.065 175.945 176.117 -0.395 0.000 1.193 94 I CA -1.031 59.997 61.300 -0.453 0.000 0.968 94 I CB 2.241 39.829 38.000 -0.685 0.000 1.262 94 I HN 0.028 nan 8.210 nan 0.000 0.456 95 N N 0.887 119.381 118.700 -0.342 0.000 2.445 95 N HA 0.346 5.086 4.740 0.000 0.000 0.204 95 N C 0.324 175.770 175.510 -0.106 0.000 1.098 95 N CA 0.639 53.578 53.050 -0.185 0.000 0.859 95 N CB 1.859 40.268 38.487 -0.131 0.000 1.249 95 N HN 0.917 nan 8.380 nan 0.000 0.462 96 G N -0.534 108.044 108.800 -0.369 0.000 2.753 96 G HA2 0.516 4.476 3.960 0.000 0.000 0.303 96 G HA3 0.516 4.476 3.960 0.000 0.000 0.303 96 G C -2.100 172.290 174.900 -0.850 0.000 1.242 96 G CA -0.634 44.242 45.100 -0.373 0.000 0.810 96 G HN 0.073 nan 8.290 nan 0.000 0.515 97 W N -0.203 121.064 121.300 -0.055 0.000 2.998 97 W HA 0.736 5.396 4.660 0.000 0.000 0.335 97 W C -0.032 176.565 176.519 0.130 0.000 1.110 97 W CA -0.649 56.696 57.345 0.000 0.000 1.230 97 W CB 2.446 31.927 29.460 0.034 0.000 1.405 97 W HN 0.743 nan 8.180 nan 0.000 0.493 98 A N 1.902 124.923 122.820 0.335 0.000 2.330 98 A HA 0.748 5.068 4.320 0.000 0.000 0.327 98 A C -0.572 177.153 177.584 0.235 0.000 1.155 98 A CA -0.866 51.329 52.037 0.262 0.000 0.803 98 A CB 0.618 19.688 19.000 0.116 0.000 1.208 98 A HN 0.598 nan 8.150 nan 0.000 0.477 99 V N 2.296 122.244 119.914 0.057 0.000 2.509 99 V HA -0.061 4.059 4.120 0.000 0.000 0.297 99 V C 0.784 176.714 176.094 -0.274 0.000 1.014 99 V CA 0.634 62.633 62.300 -0.502 0.000 1.127 99 V CB -0.922 30.573 31.823 -0.546 0.000 0.925 99 V HN 0.957 nan 8.190 nan 0.000 0.480 100 Y N 3.805 123.774 120.300 -0.552 0.000 2.351 100 Y HA 0.264 4.814 4.550 0.000 0.000 0.291 100 Y C 1.389 177.137 175.900 -0.253 0.000 1.153 100 Y CA 0.758 58.694 58.100 -0.273 0.000 1.193 100 Y CB 0.610 38.985 38.460 -0.141 0.000 1.187 100 Y HN 0.824 nan 8.280 nan 0.000 0.524 101 S N -0.274 115.242 115.700 -0.306 0.000 2.607 101 S HA 0.570 5.040 4.470 0.000 0.000 0.273 101 S C -1.412 173.038 174.600 -0.251 0.000 1.148 101 S CA -1.000 57.023 58.200 -0.295 0.000 0.833 101 S CB 2.820 65.867 63.200 -0.256 0.000 1.130 101 S HN 0.155 nan 8.310 nan 0.000 0.470 102 K N 0.635 120.938 120.400 -0.162 0.000 2.616 102 K HA 0.280 4.600 4.320 0.000 0.000 0.255 102 K C -0.902 175.664 176.600 -0.057 0.000 0.995 102 K CA -0.386 55.852 56.287 -0.083 0.000 0.860 102 K CB 1.170 33.655 32.500 -0.026 0.000 1.264 102 K HN 0.761 nan 8.250 nan 0.000 0.451 103 D N 2.799 123.168 120.400 -0.051 0.000 2.333 103 D HA -0.076 4.565 4.640 0.000 0.000 0.208 103 D C -0.059 176.219 176.300 -0.035 0.000 0.984 103 D CA 0.341 54.304 54.000 -0.062 0.000 0.873 103 D CB -0.282 40.460 40.800 -0.097 0.000 0.935 103 D HN 0.781 nan 8.370 nan 0.000 0.521 104 N N -0.515 118.187 118.700 0.003 0.000 2.693 104 N HA -0.277 4.463 4.740 0.000 0.000 0.249 104 N C 0.799 176.313 175.510 0.007 0.000 1.119 104 N CA 0.575 53.640 53.050 0.026 0.000 0.717 104 N CB -0.953 37.551 38.487 0.028 0.000 1.071 104 N HN 0.379 nan 8.380 nan 0.000 0.555 105 S N -0.159 115.527 115.700 -0.024 0.000 2.374 105 S HA -0.201 4.269 4.470 0.000 0.000 0.227 105 S C 1.594 176.186 174.600 -0.013 0.000 1.037 105 S CA 1.373 59.540 58.200 -0.055 0.000 1.024 105 S CB -0.264 62.868 63.200 -0.113 0.000 0.861 105 S HN 0.452 nan 8.310 nan 0.000 0.456 106 I N 1.505 122.102 120.570 0.044 0.000 2.286 106 I HA -0.098 4.072 4.170 0.000 0.000 0.245 106 I C 3.074 179.313 176.117 0.203 0.000 1.104 106 I CA 1.101 62.473 61.300 0.120 0.000 1.397 106 I CB -0.348 37.752 38.000 0.167 0.000 1.072 106 I HN 0.203 nan 8.210 nan 0.000 0.417 107 R N 0.789 121.382 120.500 0.156 0.000 2.105 107 R HA -0.137 4.203 4.340 0.000 0.000 0.239 107 R C 2.271 178.597 176.300 0.043 0.000 1.135 107 R CA 1.458 57.634 56.100 0.127 0.000 0.967 107 R CB -0.275 30.080 30.300 0.091 0.000 0.861 107 R HN 0.367 nan 8.270 nan 0.000 0.442 108 I N -0.648 119.933 120.570 0.017 0.000 2.500 108 I HA -0.096 4.074 4.170 0.000 0.000 0.252 108 I C 2.363 178.447 176.117 -0.053 0.000 1.142 108 I CA 1.059 62.342 61.300 -0.029 0.000 1.451 108 I CB -0.399 37.576 38.000 -0.042 0.000 1.093 108 I HN 0.288 nan 8.210 nan 0.000 0.430 109 G N -0.258 108.525 108.800 -0.028 0.000 2.498 109 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 109 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 109 G C 1.703 176.564 174.900 -0.065 0.000 1.119 109 G CA 0.918 45.989 45.100 -0.050 0.000 0.766 109 G HN 0.362 nan 8.290 nan 0.000 0.552 110 S N -0.332 115.287 115.700 -0.135 0.000 2.400 110 S HA -0.114 4.356 4.470 0.000 0.000 0.232 110 S C 2.063 176.495 174.600 -0.280 0.000 1.025 110 S CA 2.147 60.073 58.200 -0.456 0.000 0.993 110 S CB -0.142 62.703 63.200 -0.592 0.000 0.808 110 S HN 0.596 nan 8.310 nan 0.000 0.478 111 K N -1.044 119.252 120.400 -0.173 0.000 2.504 111 K HA 0.246 4.566 4.320 0.000 0.000 0.203 111 K C 0.980 177.519 176.600 -0.101 0.000 1.350 111 K CA 0.458 56.669 56.287 -0.127 0.000 0.953 111 K CB 0.089 32.527 32.500 -0.105 0.000 1.243 111 K HN 0.292 nan 8.250 nan 0.000 0.534 112 G N 0.794 109.533 108.800 -0.102 0.000 2.599 112 G HA2 0.076 4.036 3.960 0.000 0.000 0.264 112 G HA3 0.076 4.036 3.960 0.000 0.000 0.264 112 G C -0.767 174.042 174.900 -0.152 0.000 1.200 112 G CA -0.372 44.665 45.100 -0.104 0.000 0.896 112 G HN 0.219 nan 8.290 nan 0.000 0.536 113 D N 0.569 120.846 120.400 -0.205 0.000 2.631 113 D HA 0.261 4.901 4.640 0.000 0.000 0.227 113 D C 0.045 176.064 176.300 -0.468 0.000 1.146 113 D CA 0.100 53.897 54.000 -0.338 0.000 1.009 113 D CB 0.843 41.382 40.800 -0.434 0.000 1.057 113 D HN -0.015 nan 8.370 nan 0.000 0.509 114 V N 1.806 121.518 119.914 -0.337 0.000 2.472 114 V HA 0.314 4.434 4.120 0.000 0.000 0.290 114 V C 0.574 176.510 176.094 -0.263 0.000 1.037 114 V CA -0.882 61.229 62.300 -0.315 0.000 0.908 114 V CB 0.997 32.702 31.823 -0.198 0.000 0.985 114 V HN 0.216 nan 8.190 nan 0.000 0.454 115 F N 2.859 122.678 119.950 -0.219 0.000 2.518 115 F HA 0.219 4.746 4.527 0.000 0.000 0.359 115 F C 0.650 176.349 175.800 -0.169 0.000 1.118 115 F CA 0.130 58.030 58.000 -0.167 0.000 1.287 115 F CB 1.108 40.029 39.000 -0.130 0.000 1.132 115 F HN 0.391 nan 8.300 nan 0.000 0.587 116 V N 6.671 126.659 119.914 0.123 0.000 2.583 116 V HA 0.589 4.709 4.120 0.000 0.000 0.287 116 V C -0.280 175.846 176.094 0.053 0.000 1.051 116 V CA -0.243 62.075 62.300 0.030 0.000 1.010 116 V CB 0.570 32.411 31.823 0.029 0.000 0.988 116 V HN 0.681 nan 8.190 nan 0.000 0.478 117 I N 3.775 124.356 120.570 0.019 0.000 3.493 117 I HA 0.853 5.023 4.170 0.000 0.000 0.315 117 I C -0.829 175.302 176.117 0.025 0.000 1.202 117 I CA -1.302 60.011 61.300 0.020 0.000 0.943 117 I CB 2.359 40.329 38.000 -0.050 0.000 1.349 117 I HN 0.605 nan 8.210 nan 0.000 0.480 118 R N 0.592 121.108 120.500 0.026 0.000 2.765 118 R HA 0.244 4.584 4.340 0.000 0.000 0.277 118 R C -1.429 174.875 176.300 0.007 0.000 1.028 118 R CA -0.747 55.349 56.100 -0.007 0.000 0.860 118 R CB 1.242 31.528 30.300 -0.023 0.000 1.270 118 R HN 0.878 nan 8.270 nan 0.000 0.484 119 E N -0.320 119.853 120.200 -0.046 0.000 2.297 119 E HA -0.157 4.193 4.350 0.000 0.000 0.228 119 E C -2.404 174.258 176.600 0.103 0.000 1.213 119 E CA 0.778 57.212 56.400 0.056 0.000 0.712 119 E CB -1.161 28.610 29.700 0.119 0.000 1.202 119 E HN 0.315 nan 8.360 nan 0.000 0.376 120 P HA 0.461 nan 4.420 nan 0.000 0.279 120 P C -0.342 176.633 177.300 -0.542 0.000 1.252 120 P CA -0.372 62.616 63.100 -0.185 0.000 0.811 120 P CB 0.668 32.252 31.700 -0.192 0.000 1.035 121 F N -1.210 118.349 119.950 -0.652 0.000 2.725 121 F HA 0.574 5.101 4.527 0.000 0.000 0.309 121 F C -1.764 173.753 175.800 -0.471 0.000 1.132 121 F CA -1.283 56.081 58.000 -1.060 0.000 0.957 121 F CB 0.332 39.027 39.000 -0.508 0.000 1.286 121 F HN 0.067 nan 8.300 nan 0.000 0.440 122 I N 2.085 122.513 120.570 -0.238 0.000 2.498 122 I HA 0.689 4.859 4.170 0.000 0.000 0.301 122 I C -0.227 176.015 176.117 0.208 0.000 0.984 122 I CA -0.845 60.351 61.300 -0.173 0.000 1.204 122 I CB 1.896 39.454 38.000 -0.738 0.000 1.362 122 I HN 0.740 nan 8.210 nan 0.000 0.471 123 S N 3.455 119.330 115.700 0.292 0.000 2.535 123 S HA 0.588 5.058 4.470 0.000 0.000 0.272 123 S C -1.157 173.814 174.600 0.620 0.000 1.149 123 S CA -0.492 58.032 58.200 0.539 0.000 0.888 123 S CB 1.094 64.687 63.200 0.655 0.000 1.110 123 S HN 0.692 nan 8.310 nan 0.000 0.463 124 c N 2.505 121.435 118.600 0.549 0.000 2.595 124 c HA 0.973 5.543 4.570 0.000 0.000 0.338 124 c C 0.934 175.150 174.090 0.210 0.000 1.219 124 c CA -0.526 56.056 56.329 0.422 0.000 1.811 124 c CB 1.247 43.946 42.510 0.316 0.000 2.313 124 c HN 1.010 nan 8.230 nan 0.000 0.499 125 S N -0.049 115.649 115.700 -0.002 0.000 2.788 125 S HA 0.383 4.853 4.470 0.000 0.000 0.291 125 S C 0.626 175.160 174.600 -0.110 0.000 1.061 125 S CA -0.161 57.821 58.200 -0.364 0.000 0.923 125 S CB 0.034 62.582 63.200 -1.087 0.000 1.339 125 S HN 0.922 nan 8.310 nan 0.000 0.591 126 H N 0.246 119.139 119.070 -0.296 0.000 2.539 126 H HA 0.444 5.000 4.556 0.000 0.000 0.267 126 H C 0.946 176.225 175.328 -0.082 0.000 0.982 126 H CA 0.188 56.165 56.048 -0.118 0.000 1.146 126 H CB -0.421 29.294 29.762 -0.079 0.000 1.382 126 H HN 0.463 nan 8.280 nan 0.000 0.577 127 L N -0.283 120.683 121.223 -0.428 0.000 2.815 127 L HA 0.239 4.579 4.340 0.000 0.000 0.241 127 L C 0.256 177.055 176.870 -0.119 0.000 1.047 127 L CA 0.132 54.783 54.840 -0.316 0.000 0.939 127 L CB 0.742 42.528 42.059 -0.454 0.000 1.490 127 L HN 0.215 nan 8.230 nan 0.000 0.510 128 E N -0.814 119.350 120.200 -0.061 0.000 2.433 128 E HA 0.463 4.813 4.350 0.000 0.000 0.278 128 E C -1.637 175.053 176.600 0.150 0.000 0.976 128 E CA -0.827 55.601 56.400 0.047 0.000 0.793 128 E CB 2.310 32.035 29.700 0.042 0.000 1.311 128 E HN -0.106 nan 8.360 nan 0.000 0.460 129 c N 1.175 119.868 118.600 0.156 0.000 2.379 129 c HA 0.650 5.220 4.570 0.000 0.000 0.323 129 c C -0.202 173.938 174.090 0.084 0.000 1.262 129 c CA -0.514 55.932 56.329 0.195 0.000 1.581 129 c CB 0.270 42.919 42.510 0.231 0.000 2.221 129 c HN 0.630 nan 8.230 nan 0.000 0.497 130 R N 0.954 121.487 120.500 0.055 0.000 2.919 130 R HA 0.752 5.092 4.340 0.000 0.000 0.260 130 R C -0.872 175.272 176.300 -0.260 0.000 1.067 130 R CA -0.561 55.422 56.100 -0.195 0.000 1.003 130 R CB 1.585 31.597 30.300 -0.480 0.000 1.192 130 R HN 0.601 nan 8.270 nan 0.000 0.488 131 T N 1.667 115.991 114.554 -0.383 0.000 2.786 131 T HA 0.460 4.810 4.350 0.000 0.000 0.283 131 T C -0.900 173.479 174.700 -0.534 0.000 0.992 131 T CA -0.414 61.486 62.100 -0.335 0.000 0.954 131 T CB 0.348 69.105 68.868 -0.185 0.000 0.934 131 T HN 0.169 nan 8.240 nan 0.000 0.440 132 F N 3.474 122.974 119.950 -0.751 0.000 2.399 132 F HA 0.797 5.324 4.527 0.000 0.000 0.328 132 F C -0.047 175.287 175.800 -0.775 0.000 1.084 132 F CA -1.030 56.346 58.000 -1.041 0.000 1.053 132 F CB 1.139 39.227 39.000 -1.520 0.000 1.209 132 F HN 0.583 nan 8.300 nan 0.000 0.502 133 F N -0.708 119.011 119.950 -0.384 0.000 2.744 133 F HA 0.565 5.092 4.527 0.000 0.000 0.311 133 F C -2.196 173.492 175.800 -0.186 0.000 1.144 133 F CA -1.598 56.243 58.000 -0.266 0.000 0.938 133 F CB 0.849 39.694 39.000 -0.259 0.000 1.292 133 F HN 0.164 nan 8.300 nan 0.000 0.444 134 L N 3.047 124.330 121.223 0.101 0.000 2.255 134 L HA 0.486 4.826 4.340 0.000 0.000 0.289 134 L C 0.466 177.384 176.870 0.079 0.000 1.046 134 L CA -0.590 54.276 54.840 0.043 0.000 0.816 134 L CB 1.452 43.557 42.059 0.077 0.000 1.197 134 L HN 0.964 nan 8.230 nan 0.000 0.427 135 T N -0.421 114.136 114.554 0.004 0.000 2.754 135 T HA 0.167 4.518 4.350 0.000 0.000 0.286 135 T C 0.470 175.180 174.700 0.018 0.000 0.997 135 T CA -0.597 61.474 62.100 -0.048 0.000 0.982 135 T CB 1.459 70.116 68.868 -0.352 0.000 1.027 135 T HN 0.479 nan 8.240 nan 0.000 0.529 136 Q N -0.246 119.585 119.800 0.052 0.000 2.157 136 Q HA 0.248 4.588 4.340 0.000 0.000 0.229 136 Q C 1.238 177.310 176.000 0.121 0.000 0.827 136 Q CA 0.318 56.184 55.803 0.104 0.000 1.055 136 Q CB 0.640 29.443 28.738 0.108 0.000 1.157 136 Q HN 1.242 nan 8.270 nan 0.000 0.482 137 G N 1.275 110.135 108.800 0.099 0.000 2.321 137 G HA2 -0.219 3.741 3.960 0.000 0.000 0.287 137 G HA3 -0.219 3.741 3.960 0.000 0.000 0.287 137 G C 0.150 175.120 174.900 0.118 0.000 1.018 137 G CA 0.673 45.845 45.100 0.120 0.000 0.855 137 G HN 0.592 nan 8.290 nan 0.000 0.507 138 A N -1.474 121.458 122.820 0.187 0.000 2.588 138 A HA 0.889 5.209 4.320 0.000 0.000 0.290 138 A C -0.585 177.091 177.584 0.153 0.000 1.136 138 A CA -0.723 51.399 52.037 0.141 0.000 0.681 138 A CB 1.114 20.183 19.000 0.116 0.000 1.282 138 A HN 0.782 nan 8.150 nan 0.000 0.421 139 L N 0.273 121.513 121.223 0.029 0.000 2.303 139 L HA 0.556 4.896 4.340 0.000 0.000 0.266 139 L C -0.480 176.320 176.870 -0.117 0.000 1.011 139 L CA -0.851 53.944 54.840 -0.075 0.000 0.818 139 L CB 1.529 43.496 42.059 -0.153 0.000 1.326 139 L HN 0.648 nan 8.230 nan 0.000 0.435 140 L N 1.477 122.588 121.223 -0.186 0.000 2.452 140 L HA 0.157 4.497 4.340 0.000 0.000 0.267 140 L C 0.819 177.561 176.870 -0.213 0.000 1.188 140 L CA -0.030 54.626 54.840 -0.306 0.000 0.821 140 L CB 0.025 41.902 42.059 -0.303 0.000 1.102 140 L HN 0.732 nan 8.230 nan 0.000 0.470 141 N N 0.166 118.720 118.700 -0.244 0.000 2.800 141 N HA -0.207 4.533 4.740 0.000 0.000 0.250 141 N C -0.590 174.880 175.510 -0.067 0.000 1.078 141 N CA 1.157 54.155 53.050 -0.087 0.000 0.804 141 N CB -0.910 37.546 38.487 -0.052 0.000 1.135 141 N HN 0.845 nan 8.380 nan 0.000 0.565 142 D N -0.583 119.770 120.400 -0.078 0.000 2.299 142 D HA 0.360 5.000 4.640 0.000 0.000 0.243 142 D C 1.331 177.614 176.300 -0.029 0.000 0.982 142 D CA -0.409 53.575 54.000 -0.027 0.000 0.924 142 D CB 0.955 41.763 40.800 0.015 0.000 1.238 142 D HN 0.173 nan 8.370 nan 0.000 0.484 143 K N 0.785 121.146 120.400 -0.065 0.000 2.155 143 K HA -0.111 4.209 4.320 0.000 0.000 0.203 143 K C 1.066 177.569 176.600 -0.161 0.000 1.052 143 K CA 0.971 57.179 56.287 -0.131 0.000 0.948 143 K CB -0.184 32.186 32.500 -0.216 0.000 0.728 143 K HN 0.447 nan 8.250 nan 0.000 0.448 144 H N 0.789 119.851 119.070 -0.012 0.000 2.567 144 H HA -0.001 4.555 4.556 0.000 0.000 0.276 144 H C 1.590 176.919 175.328 0.001 0.000 1.016 144 H CA 1.001 57.039 56.048 -0.017 0.000 1.186 144 H CB 0.295 30.036 29.762 -0.034 0.000 1.351 144 H HN 0.369 nan 8.280 nan 0.000 0.605 145 S N -0.141 115.606 115.700 0.078 0.000 2.562 145 S HA -0.067 4.403 4.470 0.000 0.000 0.221 145 S C 1.353 176.025 174.600 0.120 0.000 0.975 145 S CA -0.083 58.157 58.200 0.067 0.000 0.918 145 S CB -0.070 63.104 63.200 -0.043 0.000 0.772 145 S HN 0.481 nan 8.310 nan 0.000 0.531 146 N N 0.693 119.446 118.700 0.089 0.000 1.964 146 N HA -0.153 4.587 4.740 0.000 0.000 0.167 146 N C 1.071 176.644 175.510 0.105 0.000 0.983 146 N CA 1.167 54.273 53.050 0.093 0.000 0.906 146 N CB -0.558 37.953 38.487 0.039 0.000 0.925 146 N HN 0.398 nan 8.380 nan 0.000 0.782 147 G N -0.242 108.599 108.800 0.069 0.000 3.211 147 G HA2 -0.054 3.906 3.960 0.000 0.000 0.235 147 G HA3 -0.054 3.906 3.960 0.000 0.000 0.235 147 G C 0.503 175.443 174.900 0.068 0.000 1.032 147 G CA 0.483 45.617 45.100 0.056 0.000 1.819 147 G HN 0.627 nan 8.290 nan 0.000 0.590 148 T N -2.277 112.336 114.554 0.098 0.000 3.609 148 T HA 0.173 4.523 4.350 0.000 0.000 0.245 148 T C 1.267 176.010 174.700 0.071 0.000 0.980 148 T CA -0.031 62.129 62.100 0.100 0.000 0.940 148 T CB 0.349 69.297 68.868 0.133 0.000 1.105 148 T HN 0.050 nan 8.240 nan 0.000 0.627 149 V N 0.241 120.179 119.914 0.039 0.000 3.645 149 V HA 0.102 4.222 4.120 0.000 0.000 0.275 149 V C 2.325 178.424 176.094 0.008 0.000 1.356 149 V CA 0.150 62.456 62.300 0.009 0.000 1.051 149 V CB -0.034 31.777 31.823 -0.021 0.000 0.828 149 V HN 0.624 nan 8.190 nan 0.000 0.441 150 K N 0.216 120.625 120.400 0.015 0.000 2.360 150 K HA -0.198 4.122 4.320 0.000 0.000 0.201 150 K C 0.844 177.433 176.600 -0.018 0.000 1.046 150 K CA 1.488 57.775 56.287 -0.001 0.000 0.940 150 K CB -0.087 32.416 32.500 0.006 0.000 0.748 150 K HN 0.336 nan 8.250 nan 0.000 0.465 151 D N 0.239 120.640 120.400 0.002 0.000 4.210 151 D HA -0.195 4.445 4.640 0.000 0.000 0.189 151 D C -0.342 175.945 176.300 -0.023 0.000 0.996 151 D CA 1.782 55.779 54.000 -0.005 0.000 2.266 151 D CB -0.687 40.093 40.800 -0.034 0.000 1.151 151 D HN 0.368 nan 8.370 nan 0.000 0.424 152 R N 0.818 121.226 120.500 -0.153 0.000 2.393 152 R HA 0.628 4.968 4.340 0.000 0.000 0.310 152 R C -0.134 176.056 176.300 -0.183 0.000 0.968 152 R CA -0.021 55.886 56.100 -0.322 0.000 0.867 152 R CB 2.055 31.819 30.300 -0.893 0.000 1.124 152 R HN 0.390 nan 8.270 nan 0.000 0.450 153 S N 1.422 117.105 115.700 -0.027 0.000 2.587 153 S HA 0.344 4.814 4.470 0.000 0.000 0.269 153 S C -2.571 172.066 174.600 0.061 0.000 1.154 153 S CA -1.175 57.030 58.200 0.010 0.000 0.824 153 S CB 2.042 65.285 63.200 0.071 0.000 1.118 153 S HN 0.234 nan 8.310 nan 0.000 0.462 154 P HA 0.060 nan 4.420 nan 0.000 0.221 154 P C 0.598 177.780 177.300 -0.197 0.000 1.150 154 P CA 1.261 64.246 63.100 -0.192 0.000 0.800 154 P CB -0.228 31.258 31.700 -0.357 0.000 0.787 155 H N -2.286 116.844 119.070 0.099 0.000 2.547 155 H HA 0.126 4.682 4.556 0.000 0.000 0.272 155 H C 0.924 176.302 175.328 0.083 0.000 0.989 155 H CA -0.131 55.965 56.048 0.080 0.000 1.214 155 H CB -0.248 29.554 29.762 0.066 0.000 1.389 155 H HN -0.102 nan 8.280 nan 0.000 0.577 156 R N 2.229 122.829 120.500 0.168 0.000 2.449 156 R HA 0.080 4.420 4.340 0.000 0.000 0.296 156 R C -0.263 176.082 176.300 0.075 0.000 1.047 156 R CA 0.358 56.541 56.100 0.137 0.000 1.018 156 R CB 0.224 30.647 30.300 0.205 0.000 0.962 156 R HN 0.341 nan 8.270 nan 0.000 0.428 157 T N 1.448 116.007 114.554 0.008 0.000 2.912 157 T HA 0.421 4.771 4.350 0.000 0.000 0.299 157 T C -1.029 173.535 174.700 -0.228 0.000 1.052 157 T CA -1.032 61.026 62.100 -0.070 0.000 0.996 157 T CB 1.216 70.124 68.868 0.067 0.000 1.070 157 T HN 0.342 nan 8.240 nan 0.000 0.465 158 L N 3.517 124.529 121.223 -0.351 0.000 2.281 158 L HA 0.718 5.058 4.340 0.000 0.000 0.285 158 L C -0.621 175.856 176.870 -0.654 0.000 1.074 158 L CA -0.036 54.551 54.840 -0.421 0.000 0.817 158 L CB 0.126 41.999 42.059 -0.311 0.000 1.168 158 L HN 0.826 nan 8.230 nan 0.000 0.434 159 M N 3.461 122.554 119.600 -0.846 0.000 2.667 159 M HA 0.645 5.125 4.480 0.000 0.000 0.286 159 M C -0.665 174.752 176.300 -1.473 0.000 1.270 159 M CA -0.690 54.020 55.300 -0.984 0.000 0.826 159 M CB 2.555 34.699 32.600 -0.760 0.000 1.743 159 M HN 0.647 nan 8.290 nan 0.000 0.460 160 S N 0.169 115.217 115.700 -1.088 0.000 2.579 160 S HA 0.908 5.378 4.470 0.000 0.000 0.272 160 S C -0.989 173.318 174.600 -0.489 0.000 1.141 160 S CA -0.816 56.729 58.200 -1.092 0.000 0.843 160 S CB 1.811 63.993 63.200 -1.696 0.000 1.122 160 S HN 1.154 nan 8.310 nan 0.000 0.468 161 C N -1.068 118.048 119.300 -0.306 0.000 3.288 161 C HA 0.852 5.313 4.460 0.000 0.000 0.318 161 C C -3.095 171.781 174.990 -0.191 0.000 1.356 161 C CA -1.917 57.011 59.018 -0.150 0.000 1.359 161 C CB 1.061 28.811 27.740 0.017 0.000 1.688 161 C HN 0.753 nan 8.230 nan 0.000 0.467 162 P HA 0.218 nan 4.420 nan 0.000 0.268 162 P C 0.409 177.637 177.300 -0.120 0.000 1.204 162 P CA 0.719 63.747 63.100 -0.121 0.000 0.768 162 P CB 0.471 32.120 31.700 -0.084 0.000 0.842 163 V N 0.191 120.035 119.914 -0.118 0.000 2.681 163 V HA 0.281 4.401 4.120 0.000 0.000 0.306 163 V C 1.556 177.564 176.094 -0.143 0.000 1.077 163 V CA 0.766 62.990 62.300 -0.127 0.000 1.224 163 V CB -0.957 30.811 31.823 -0.093 0.000 0.879 163 V HN 1.025 nan 8.190 nan 0.000 0.494 164 G N 2.538 111.252 108.800 -0.143 0.000 2.258 164 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 164 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 164 G C 0.031 174.863 174.900 -0.114 0.000 1.006 164 G CA 0.273 45.290 45.100 -0.139 0.000 0.620 164 G HN 0.930 nan 8.290 nan 0.000 0.511 165 E N 0.852 120.984 120.200 -0.112 0.000 2.313 165 E HA 0.588 4.938 4.350 0.000 0.000 0.272 165 E C 0.484 177.010 176.600 -0.123 0.000 1.038 165 E CA -0.084 56.256 56.400 -0.100 0.000 0.863 165 E CB 1.415 31.064 29.700 -0.085 0.000 1.060 165 E HN 0.635 nan 8.360 nan 0.000 0.402 166 A N 4.321 127.069 122.820 -0.120 0.000 2.409 166 A HA 0.219 4.539 4.320 0.000 0.000 0.267 166 A C -2.052 175.416 177.584 -0.193 0.000 1.127 166 A CA -1.377 50.565 52.037 -0.158 0.000 0.795 166 A CB -0.244 18.678 19.000 -0.130 0.000 1.061 166 A HN 0.345 nan 8.150 nan 0.000 0.502 167 P HA 0.027 nan 4.420 nan 0.000 0.259 167 P C 0.060 177.278 177.300 -0.137 0.000 1.211 167 P CA 0.710 63.613 63.100 -0.328 0.000 0.810 167 P CB 1.137 32.173 31.700 -1.106 0.000 0.815 168 S N 3.352 118.991 115.700 -0.101 0.000 4.383 168 S HA 0.241 4.712 4.470 0.000 0.000 0.216 168 S C 0.703 175.084 174.600 -0.366 0.000 1.122 168 S CA -0.347 57.610 58.200 -0.405 0.000 1.745 168 S CB -0.638 62.319 63.200 -0.406 0.000 1.094 168 S HN 0.469 nan 8.310 nan 0.000 0.754 169 Y N 1.973 122.229 120.300 -0.073 0.000 4.839 169 Y HA -0.299 4.252 4.550 0.000 0.000 0.211 169 Y C 1.257 177.144 175.900 -0.022 0.000 0.979 169 Y CA 1.057 59.130 58.100 -0.045 0.000 1.868 169 Y CB -1.388 37.030 38.460 -0.070 0.000 1.589 169 Y HN 0.667 nan 8.280 nan 0.000 0.537 170 N N -1.313 117.448 118.700 0.101 0.000 2.118 170 N HA 0.076 4.816 4.740 0.000 0.000 0.226 170 N C -0.715 174.829 175.510 0.056 0.000 1.305 170 N CA 0.202 53.287 53.050 0.059 0.000 0.890 170 N CB 0.400 38.899 38.487 0.019 0.000 1.118 170 N HN 0.022 nan 8.380 nan 0.000 0.511 171 S N 0.891 116.660 115.700 0.116 0.000 2.475 171 S HA 0.369 4.839 4.470 0.000 0.000 0.298 171 S C -0.326 174.316 174.600 0.070 0.000 1.119 171 S CA -0.800 57.477 58.200 0.129 0.000 1.085 171 S CB 2.311 65.719 63.200 0.347 0.000 1.028 171 S HN 0.314 nan 8.310 nan 0.000 0.489 172 R N 2.115 122.582 120.500 -0.055 0.000 2.410 172 R HA 0.338 4.678 4.340 0.000 0.000 0.288 172 R C -1.028 175.219 176.300 -0.088 0.000 1.051 172 R CA -0.454 55.607 56.100 -0.065 0.000 1.021 172 R CB 0.437 30.643 30.300 -0.155 0.000 1.032 172 R HN 0.567 nan 8.270 nan 0.000 0.481 173 F N 3.758 123.635 119.950 -0.120 0.000 2.427 173 F HA 0.172 4.699 4.527 0.000 0.000 0.352 173 F C 0.557 176.272 175.800 -0.141 0.000 1.100 173 F CA -0.003 57.916 58.000 -0.135 0.000 1.191 173 F CB 1.202 40.157 39.000 -0.075 0.000 1.128 173 F HN 0.675 nan 8.300 nan 0.000 0.533 174 E N 2.399 122.017 120.200 -0.969 0.000 2.207 174 E HA 0.173 4.523 4.350 0.000 0.000 0.197 174 E C -0.060 176.105 176.600 -0.724 0.000 0.914 174 E CA 0.368 56.394 56.400 -0.624 0.000 0.914 174 E CB 0.463 29.912 29.700 -0.418 0.000 0.893 174 E HN 0.494 nan 8.360 nan 0.000 0.479 175 S N -0.773 114.272 115.700 -1.091 0.000 2.627 175 S HA 0.288 4.758 4.470 0.000 0.000 0.268 175 S C -1.604 172.768 174.600 -0.380 0.000 1.130 175 S CA -0.648 57.225 58.200 -0.546 0.000 0.819 175 S CB 1.210 64.256 63.200 -0.256 0.000 1.100 175 S HN -0.093 nan 8.310 nan 0.000 0.465 176 V N 2.181 122.079 119.914 -0.025 0.000 2.461 176 V HA 0.812 4.932 4.120 0.000 0.000 0.275 176 V C 0.507 176.525 176.094 -0.126 0.000 1.047 176 V CA 0.653 62.966 62.300 0.021 0.000 0.955 176 V CB 0.094 31.963 31.823 0.077 0.000 0.988 176 V HN 1.133 nan 8.190 nan 0.000 0.471 177 A N 4.930 127.667 122.820 -0.138 0.000 2.583 177 A HA 0.662 4.982 4.320 0.000 0.000 0.292 177 A C -0.624 176.900 177.584 -0.100 0.000 1.045 177 A CA -0.621 51.258 52.037 -0.262 0.000 0.672 177 A CB 1.111 19.947 19.000 -0.272 0.000 1.283 177 A HN 1.008 nan 8.150 nan 0.000 0.419 178 W N 0.454 121.749 121.300 -0.010 0.000 2.467 178 W HA 0.612 5.272 4.660 0.000 0.000 0.369 178 W C -0.137 176.394 176.519 0.021 0.000 0.938 178 W CA 0.208 57.556 57.345 0.005 0.000 1.845 178 W CB 0.333 29.795 29.460 0.003 0.000 1.167 178 W HN 0.994 nan 8.180 nan 0.000 0.558 179 S N 0.726 116.486 115.700 0.100 0.000 2.583 179 S HA 0.614 5.084 4.470 0.000 0.000 0.294 179 S C -1.040 173.538 174.600 -0.036 0.000 1.121 179 S CA 0.168 58.440 58.200 0.120 0.000 0.910 179 S CB 0.847 64.176 63.200 0.216 0.000 1.102 179 S HN 0.443 nan 8.310 nan 0.000 0.451 180 A N 2.317 125.160 122.820 0.039 0.000 2.534 180 A HA 1.005 5.325 4.320 0.000 0.000 0.300 180 A C -0.476 177.111 177.584 0.005 0.000 1.223 180 A CA -0.299 51.743 52.037 0.009 0.000 0.666 180 A CB 1.243 20.263 19.000 0.034 0.000 1.316 180 A HN 1.594 nan 8.150 nan 0.000 0.468 181 S N -2.163 113.530 115.700 -0.011 0.000 2.597 181 S HA 0.785 5.255 4.470 0.000 0.000 0.274 181 S C -1.426 173.148 174.600 -0.043 0.000 1.132 181 S CA 0.471 58.605 58.200 -0.109 0.000 0.835 181 S CB 1.219 64.360 63.200 -0.099 0.000 1.092 181 S HN 2.619 nan 8.310 nan 0.000 0.457 182 A N 0.858 123.642 122.820 -0.060 0.000 2.597 182 A HA 0.827 5.147 4.320 0.000 0.000 0.292 182 A C -0.893 176.745 177.584 0.089 0.000 1.057 182 A CA -0.143 51.838 52.037 -0.093 0.000 0.674 182 A CB 0.389 19.041 19.000 -0.580 0.000 1.278 182 A HN 2.316 nan 8.150 nan 0.000 0.416 183 c N -0.539 118.226 118.600 0.276 0.000 3.302 183 c HA 0.806 5.376 4.570 0.000 0.000 0.347 183 c C -0.793 173.443 174.090 0.242 0.000 1.218 183 c CA -0.775 55.771 56.329 0.362 0.000 1.234 183 c CB 0.420 43.064 42.510 0.224 0.000 1.551 183 c HN 1.362 nan 8.230 nan 0.000 0.501 184 H N 0.703 119.667 119.070 -0.177 0.000 2.463 184 H HA 0.586 5.142 4.556 0.000 0.000 0.332 184 H C 0.386 175.602 175.328 -0.187 0.000 1.127 184 H CA 0.318 56.053 56.048 -0.521 0.000 1.238 184 H CB 1.434 30.510 29.762 -1.142 0.000 1.478 184 H HN 0.841 nan 8.280 nan 0.000 0.499 185 D N 2.292 122.537 120.400 -0.258 0.000 2.402 185 D HA 0.177 4.817 4.640 0.000 0.000 0.216 185 D C 1.379 177.661 176.300 -0.030 0.000 1.128 185 D CA 0.445 54.410 54.000 -0.057 0.000 0.833 185 D CB 0.385 41.178 40.800 -0.013 0.000 0.971 185 D HN 0.854 nan 8.370 nan 0.000 0.503 186 G N -0.482 108.369 108.800 0.084 0.000 2.313 186 G HA2 -0.326 3.634 3.960 0.000 0.000 0.215 186 G HA3 -0.326 3.634 3.960 0.000 0.000 0.215 186 G C 1.197 176.021 174.900 -0.127 0.000 1.023 186 G CA 0.440 45.523 45.100 -0.028 0.000 0.626 186 G HN 0.378 nan 8.290 nan 0.000 0.503 187 T N 0.140 114.599 114.554 -0.160 0.000 3.053 187 T HA 0.482 4.832 4.350 0.000 0.000 0.236 187 T C 1.169 175.701 174.700 -0.280 0.000 0.996 187 T CA 1.763 63.786 62.100 -0.128 0.000 1.185 187 T CB 0.131 68.971 68.868 -0.047 0.000 0.892 187 T HN 1.445 nan 8.240 nan 0.000 0.432 188 S N -0.999 114.270 115.700 -0.719 0.000 2.697 188 S HA 0.621 5.091 4.470 0.000 0.000 0.289 188 S C -1.941 172.029 174.600 -1.051 0.000 1.149 188 S CA -1.185 56.496 58.200 -0.865 0.000 0.850 188 S CB 1.061 63.625 63.200 -1.060 0.000 1.151 188 S HN 0.418 nan 8.310 nan 0.000 0.491 189 W N 0.898 121.927 121.300 -0.453 0.000 2.315 189 W HA 0.577 5.237 4.660 0.000 0.000 0.316 189 W C -0.328 176.111 176.519 -0.134 0.000 1.211 189 W CA -0.490 56.761 57.345 -0.156 0.000 1.201 189 W CB 1.347 30.857 29.460 0.082 0.000 1.184 189 W HN 0.601 nan 8.180 nan 0.000 0.544 190 L N 4.870 126.267 121.223 0.290 0.000 2.296 190 L HA 0.688 5.028 4.340 0.000 0.000 0.286 190 L C -0.009 176.960 176.870 0.165 0.000 1.023 190 L CA -0.209 54.770 54.840 0.232 0.000 0.812 190 L CB 1.046 43.226 42.059 0.202 0.000 1.223 190 L HN 0.386 nan 8.230 nan 0.000 0.421 191 T N 2.893 117.498 114.554 0.085 0.000 2.887 191 T HA 0.769 5.119 4.350 0.000 0.000 0.288 191 T C -0.330 174.349 174.700 -0.036 0.000 1.021 191 T CA -0.575 61.520 62.100 -0.010 0.000 1.000 191 T CB 1.356 70.201 68.868 -0.038 0.000 1.034 191 T HN 0.524 nan 8.240 nan 0.000 0.467 192 I N 1.631 122.159 120.570 -0.070 0.000 2.468 192 I HA 0.557 4.727 4.170 0.000 0.000 0.284 192 I C 0.252 176.295 176.117 -0.124 0.000 1.038 192 I CA -0.847 60.396 61.300 -0.095 0.000 1.083 192 I CB 1.840 39.783 38.000 -0.095 0.000 1.223 192 I HN 0.983 nan 8.210 nan 0.000 0.443 193 G N 7.135 115.840 108.800 -0.157 0.000 2.470 193 G HA2 0.773 4.733 3.960 0.000 0.000 0.320 193 G HA3 0.773 4.733 3.960 0.000 0.000 0.320 193 G C -0.865 173.857 174.900 -0.295 0.000 1.245 193 G CA -0.426 44.547 45.100 -0.213 0.000 0.935 193 G HN 0.455 nan 8.290 nan 0.000 0.476 194 I N 1.675 121.974 120.570 -0.451 0.000 2.354 194 I HA 0.547 4.717 4.170 0.000 0.000 0.292 194 I C 0.307 175.743 176.117 -1.136 0.000 0.989 194 I CA -0.361 60.532 61.300 -0.678 0.000 1.188 194 I CB 1.939 39.499 38.000 -0.734 0.000 1.342 194 I HN 0.474 nan 8.210 nan 0.000 0.457 195 S N 3.226 118.446 115.700 -0.800 0.000 2.720 195 S HA 0.961 5.431 4.470 0.000 0.000 0.287 195 S C -0.416 174.129 174.600 -0.092 0.000 1.168 195 S CA 0.182 57.996 58.200 -0.644 0.000 0.832 195 S CB 1.831 64.856 63.200 -0.292 0.000 1.166 195 S HN 1.181 nan 8.310 nan 0.000 0.493 196 G N 1.421 110.354 108.800 0.223 0.000 2.566 196 G HA2 0.022 3.982 3.960 0.000 0.000 0.599 196 G HA3 0.022 3.982 3.960 0.000 0.000 0.599 196 G C -3.278 171.818 174.900 0.326 0.000 1.292 196 G CA -0.431 44.800 45.100 0.218 0.000 0.922 196 G HN 0.679 nan 8.290 nan 0.000 0.514 197 P HA 0.316 nan 4.420 nan 0.000 0.274 197 P C 0.029 177.384 177.300 0.092 0.000 1.237 197 P CA -0.064 63.092 63.100 0.093 0.000 0.793 197 P CB 0.755 32.481 31.700 0.045 0.000 0.977 198 D N 0.843 121.232 120.400 -0.018 0.000 2.182 198 D HA -0.161 4.479 4.640 0.000 0.000 0.201 198 D C 1.206 177.496 176.300 -0.017 0.000 0.986 198 D CA 1.595 55.560 54.000 -0.059 0.000 0.847 198 D CB -0.581 40.141 40.800 -0.130 0.000 0.942 198 D HN 0.547 nan 8.370 nan 0.000 0.467 199 N N -0.824 117.869 118.700 -0.011 0.000 2.314 199 N HA 0.156 4.896 4.740 0.000 0.000 0.200 199 N C 0.853 176.363 175.510 -0.000 0.000 1.135 199 N CA 0.301 53.341 53.050 -0.017 0.000 0.835 199 N CB 0.545 39.020 38.487 -0.020 0.000 0.989 199 N HN 0.069 nan 8.380 nan 0.000 0.478 200 G N -1.629 107.188 108.800 0.028 0.000 5.068 200 G HA2 0.424 4.384 3.960 0.000 0.000 0.218 200 G HA3 0.424 4.384 3.960 0.000 0.000 0.218 200 G C -0.151 174.783 174.900 0.057 0.000 0.891 200 G CA -0.085 45.035 45.100 0.032 0.000 0.776 200 G HN 0.488 nan 8.290 nan 0.000 0.284 201 A N 0.146 123.031 122.820 0.107 0.000 2.587 201 A HA 0.482 4.802 4.320 0.000 0.000 0.233 201 A C 0.307 177.898 177.584 0.013 0.000 1.049 201 A CA 0.666 52.783 52.037 0.134 0.000 0.754 201 A CB 0.915 20.103 19.000 0.313 0.000 0.977 201 A HN 1.411 nan 8.150 nan 0.000 0.509 202 V N 2.293 122.178 119.914 -0.049 0.000 2.531 202 V HA 0.695 4.815 4.120 0.000 0.000 0.301 202 V C 0.213 176.222 176.094 -0.142 0.000 1.034 202 V CA -0.060 62.199 62.300 -0.068 0.000 0.865 202 V CB 1.347 33.149 31.823 -0.036 0.000 0.995 202 V HN 1.614 nan 8.190 nan 0.000 0.424 203 A N 6.364 129.101 122.820 -0.137 0.000 2.309 203 A HA 0.699 5.019 4.320 0.000 0.000 0.290 203 A C -0.366 177.138 177.584 -0.133 0.000 1.206 203 A CA -0.351 51.581 52.037 -0.174 0.000 0.850 203 A CB 0.802 19.690 19.000 -0.186 0.000 1.118 203 A HN 1.136 nan 8.150 nan 0.000 0.523 204 V N 5.112 124.949 119.914 -0.130 0.000 2.364 204 V HA 0.246 4.366 4.120 0.000 0.000 0.272 204 V C 0.110 176.155 176.094 -0.082 0.000 1.036 204 V CA -0.156 62.091 62.300 -0.088 0.000 0.880 204 V CB 0.770 32.550 31.823 -0.071 0.000 0.991 204 V HN 0.729 nan 8.190 nan 0.000 0.460 205 L N 5.536 126.720 121.223 -0.064 0.000 2.325 205 L HA 0.636 4.976 4.340 0.000 0.000 0.279 205 L C -0.014 176.855 176.870 -0.002 0.000 1.054 205 L CA -0.593 54.219 54.840 -0.046 0.000 0.804 205 L CB 1.124 43.148 42.059 -0.058 0.000 1.200 205 L HN 0.533 nan 8.230 nan 0.000 0.436 206 K N 2.566 122.984 120.400 0.031 0.000 2.468 206 K HA 0.406 4.726 4.320 0.000 0.000 0.252 206 K C -1.722 174.978 176.600 0.167 0.000 0.932 206 K CA -0.703 55.630 56.287 0.077 0.000 0.794 206 K CB 2.867 35.395 32.500 0.047 0.000 1.241 206 K HN 0.408 nan 8.250 nan 0.000 0.428 207 Y N 3.114 123.423 120.300 0.015 0.000 2.328 207 Y HA 0.135 4.685 4.550 0.000 0.000 0.333 207 Y C 0.231 176.157 175.900 0.043 0.000 0.958 207 Y CA -0.360 57.752 58.100 0.020 0.000 1.167 207 Y CB 0.883 39.336 38.460 -0.010 0.000 1.151 207 Y HN 0.782 nan 8.280 nan 0.000 0.470 208 N N 4.285 122.890 118.700 -0.159 0.000 2.740 208 N HA -0.203 4.537 4.740 0.000 0.000 0.248 208 N C 0.726 176.250 175.510 0.023 0.000 1.062 208 N CA 1.589 54.585 53.050 -0.090 0.000 0.704 208 N CB -1.158 37.229 38.487 -0.167 0.000 0.968 208 N HN 1.369 nan 8.380 nan 0.000 0.547 209 G N -0.814 108.017 108.800 0.053 0.000 2.212 209 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 209 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 209 G C 0.291 175.230 174.900 0.064 0.000 0.978 209 G CA 0.637 45.773 45.100 0.059 0.000 0.632 209 G HN 0.990 nan 8.290 nan 0.000 0.537 210 I N -0.906 119.708 120.570 0.072 0.000 2.362 210 I HA 0.653 4.823 4.170 0.000 0.000 0.289 210 I C 0.670 176.830 176.117 0.072 0.000 0.994 210 I CA -1.573 59.768 61.300 0.069 0.000 1.158 210 I CB 1.205 39.246 38.000 0.067 0.000 1.315 210 I HN -0.001 nan 8.210 nan 0.000 0.451 211 I N 5.909 126.509 120.570 0.050 0.000 2.906 211 I HA -0.111 4.059 4.170 0.000 0.000 0.301 211 I C 1.383 177.520 176.117 0.032 0.000 1.221 211 I CA 0.719 62.039 61.300 0.035 0.000 1.435 211 I CB 0.599 38.611 38.000 0.020 0.000 1.345 211 I HN 0.846 nan 8.210 nan 0.000 0.558 212 T N -0.302 114.267 114.554 0.025 0.000 2.959 212 T HA 0.240 4.590 4.350 0.000 0.000 0.254 212 T C 0.173 174.862 174.700 -0.019 0.000 1.003 212 T CA -0.235 61.867 62.100 0.005 0.000 0.950 212 T CB 0.539 69.406 68.868 -0.001 0.000 1.090 212 T HN 0.614 nan 8.240 nan 0.000 0.503 213 D N -0.674 119.713 120.400 -0.022 0.000 2.725 213 D HA 0.488 5.128 4.640 0.000 0.000 0.292 213 D C -1.725 174.553 176.300 -0.037 0.000 1.288 213 D CA -0.130 53.852 54.000 -0.031 0.000 0.784 213 D CB 1.918 42.692 40.800 -0.044 0.000 1.308 213 D HN -0.002 nan 8.370 nan 0.000 0.429 214 T N 0.773 115.306 114.554 -0.035 0.000 2.956 214 T HA 0.635 4.985 4.350 0.000 0.000 0.312 214 T C -0.817 173.865 174.700 -0.030 0.000 1.151 214 T CA -0.415 61.662 62.100 -0.038 0.000 1.024 214 T CB 0.905 69.760 68.868 -0.021 0.000 1.140 214 T HN 0.237 nan 8.240 nan 0.000 0.473 215 I N 3.656 124.199 120.570 -0.044 0.000 2.468 215 I HA 0.375 4.545 4.170 0.000 0.000 0.285 215 I C 0.001 176.141 176.117 0.038 0.000 1.039 215 I CA -1.027 60.272 61.300 -0.002 0.000 1.074 215 I CB 1.782 39.724 38.000 -0.097 0.000 1.228 215 I HN 0.488 nan 8.210 nan 0.000 0.436 216 K N 3.541 123.996 120.400 0.092 0.000 2.098 216 K HA 0.481 4.801 4.320 0.000 0.000 0.261 216 K C 0.077 176.771 176.600 0.156 0.000 0.987 216 K CA -0.590 55.749 56.287 0.087 0.000 0.916 216 K CB 1.775 34.318 32.500 0.071 0.000 1.039 216 K HN 0.409 nan 8.250 nan 0.000 0.455 217 S N 1.452 117.188 115.700 0.059 0.000 2.563 217 S HA -0.051 4.420 4.470 0.000 0.000 0.294 217 S C 0.287 174.916 174.600 0.048 0.000 1.279 217 S CA -0.428 57.739 58.200 -0.055 0.000 1.069 217 S CB -0.090 63.040 63.200 -0.117 0.000 0.828 217 S HN 0.799 nan 8.310 nan 0.000 0.497 218 W N 5.259 126.579 121.300 0.033 0.000 3.211 218 W HA 0.487 5.147 4.660 0.000 0.000 0.292 218 W C 1.163 177.682 176.519 0.001 0.000 1.268 218 W CA -0.532 56.824 57.345 0.017 0.000 1.702 218 W CB 0.187 29.658 29.460 0.018 0.000 1.092 218 W HN 0.473 nan 8.180 nan 0.000 0.643 219 R N 1.092 121.389 120.500 -0.338 0.000 2.509 219 R HA 0.062 4.402 4.340 0.000 0.000 0.297 219 R C 0.120 176.317 176.300 -0.171 0.000 0.951 219 R CA 0.014 55.981 56.100 -0.222 0.000 1.103 219 R CB -0.790 29.307 30.300 -0.338 0.000 1.283 219 R HN 0.144 nan 8.270 nan 0.000 0.534 220 N N 1.800 120.406 118.700 -0.156 0.000 2.710 220 N HA -0.232 4.508 4.740 0.000 0.000 0.249 220 N C -0.490 174.959 175.510 -0.102 0.000 1.059 220 N CA 0.986 53.978 53.050 -0.096 0.000 0.720 220 N CB -1.257 37.201 38.487 -0.048 0.000 0.983 220 N HN 0.241 nan 8.380 nan 0.000 0.544 221 N N 0.633 119.244 118.700 -0.148 0.000 2.725 221 N HA 0.301 5.042 4.740 0.000 0.000 0.248 221 N C -0.302 175.143 175.510 -0.110 0.000 1.402 221 N CA -0.436 52.542 53.050 -0.119 0.000 0.766 221 N CB -0.119 38.295 38.487 -0.122 0.000 1.223 221 N HN 0.268 nan 8.380 nan 0.000 0.515 222 I N 0.843 121.375 120.570 -0.062 0.000 7.316 222 I HA -0.321 3.849 4.170 0.000 0.000 0.126 222 I C -0.207 175.947 176.117 0.062 0.000 1.806 222 I CA 0.018 61.320 61.300 0.003 0.000 2.125 222 I CB -0.782 37.179 38.000 -0.065 0.000 3.572 222 I HN 0.369 nan 8.210 nan 0.000 0.196 223 L N 6.121 127.375 121.223 0.052 0.000 2.540 223 L HA 0.222 4.562 4.340 0.000 0.000 0.276 223 L C 0.887 177.841 176.870 0.140 0.000 1.212 223 L CA 0.925 55.737 54.840 -0.047 0.000 0.893 223 L CB 0.209 42.210 42.059 -0.097 0.000 1.138 223 L HN 0.517 nan 8.230 nan 0.000 0.491 224 R N 2.401 122.958 120.500 0.095 0.000 2.799 224 R HA 0.776 5.116 4.340 0.000 0.000 0.270 224 R C -0.837 175.536 176.300 0.121 0.000 1.010 224 R CA -0.858 55.345 56.100 0.172 0.000 0.916 224 R CB 1.530 31.966 30.300 0.226 0.000 1.228 224 R HN 0.538 nan 8.270 nan 0.000 0.469 225 T N -1.387 113.237 114.554 0.117 0.000 2.591 225 T HA 0.155 4.506 4.350 0.000 0.000 0.274 225 T C 0.651 175.418 174.700 0.110 0.000 0.945 225 T CA -0.427 61.734 62.100 0.101 0.000 1.087 225 T CB 1.479 70.370 68.868 0.038 0.000 1.416 225 T HN 0.664 nan 8.240 nan 0.000 0.514 226 Q N 0.133 119.979 119.800 0.077 0.000 2.062 226 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 226 Q C -0.042 176.001 176.000 0.072 0.000 0.996 226 Q CA 1.937 57.778 55.803 0.063 0.000 0.859 226 Q CB -0.043 28.698 28.738 0.006 0.000 0.920 226 Q HN 0.611 nan 8.270 nan 0.000 0.415 227 E N -0.772 119.435 120.200 0.012 0.000 3.413 227 E HA -0.150 4.200 4.350 0.000 0.000 0.300 227 E C -0.523 176.012 176.600 -0.109 0.000 0.891 227 E CA 1.141 57.600 56.400 0.097 0.000 1.050 227 E CB -2.020 27.889 29.700 0.348 0.000 1.534 227 E HN 0.470 nan 8.360 nan 0.000 0.436 228 S N -1.357 114.015 115.700 -0.546 0.000 2.656 228 S HA 0.498 4.969 4.470 0.000 0.000 0.273 228 S C -0.278 173.798 174.600 -0.872 0.000 1.168 228 S CA -0.584 57.206 58.200 -0.684 0.000 0.817 228 S CB 2.257 65.543 63.200 0.142 0.000 1.146 228 S HN 0.220 nan 8.310 nan 0.000 0.475 229 E N 0.090 120.052 120.200 -0.397 0.000 2.398 229 E HA 0.395 4.746 4.350 0.000 0.000 0.263 229 E C 0.441 177.076 176.600 0.059 0.000 1.046 229 E CA -0.822 55.552 56.400 -0.043 0.000 0.908 229 E CB 0.121 30.006 29.700 0.308 0.000 0.963 229 E HN 0.806 nan 8.360 nan 0.000 0.431 230 c N 1.590 120.247 118.600 0.096 0.000 2.574 230 c HA 0.863 5.433 4.570 0.000 0.000 0.335 230 c C 0.423 174.643 174.090 0.216 0.000 1.493 230 c CA -0.439 55.982 56.329 0.154 0.000 2.217 230 c CB 0.002 42.596 42.510 0.140 0.000 2.056 230 c HN 0.842 nan 8.230 nan 0.000 0.607 231 A N -0.848 122.127 122.820 0.258 0.000 2.393 231 A HA 0.707 5.027 4.320 0.000 0.000 0.306 231 A C -0.762 177.025 177.584 0.338 0.000 1.050 231 A CA -0.307 51.889 52.037 0.265 0.000 0.724 231 A CB 0.579 19.703 19.000 0.207 0.000 1.248 231 A HN 1.050 nan 8.150 nan 0.000 0.424 232 c N 1.056 119.812 118.600 0.260 0.000 2.493 232 c HA 0.867 5.437 4.570 0.000 0.000 0.326 232 c C -0.133 174.101 174.090 0.239 0.000 1.200 232 c CA -0.542 55.938 56.329 0.250 0.000 1.739 232 c CB 1.123 43.713 42.510 0.134 0.000 2.300 232 c HN 0.676 nan 8.230 nan 0.000 0.500 233 V N 2.497 122.583 119.914 0.286 0.000 2.711 233 V HA 0.426 4.546 4.120 0.000 0.000 0.304 233 V C -0.071 176.122 176.094 0.166 0.000 1.097 233 V CA -0.397 62.027 62.300 0.207 0.000 0.906 233 V CB 1.756 33.697 31.823 0.197 0.000 1.015 233 V HN 1.017 nan 8.190 nan 0.000 0.427 234 N N 3.711 122.469 118.700 0.096 0.000 2.714 234 N HA -0.194 4.546 4.740 0.000 0.000 0.252 234 N C 1.052 176.593 175.510 0.051 0.000 1.014 234 N CA 1.890 54.980 53.050 0.067 0.000 0.735 234 N CB -0.889 37.639 38.487 0.070 0.000 0.924 234 N HN 1.894 nan 8.380 nan 0.000 0.540 235 G N -2.250 106.571 108.800 0.035 0.000 2.205 235 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 235 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 235 G C 0.116 174.994 174.900 -0.038 0.000 0.980 235 G CA 0.535 45.634 45.100 -0.001 0.000 0.632 235 G HN 0.801 nan 8.290 nan 0.000 0.533 236 S N -0.592 115.092 115.700 -0.027 0.000 2.537 236 S HA 0.697 5.167 4.470 0.000 0.000 0.301 236 S C 0.000 174.424 174.600 -0.294 0.000 1.092 236 S CA -0.268 57.816 58.200 -0.194 0.000 1.048 236 S CB 2.245 65.322 63.200 -0.205 0.000 1.053 236 S HN 0.613 nan 8.310 nan 0.000 0.501 237 c N 2.675 120.982 118.600 -0.488 0.000 2.507 237 c HA 0.791 5.361 4.570 0.000 0.000 0.319 237 c C -0.904 172.849 174.090 -0.562 0.000 1.208 237 c CA -0.869 55.270 56.329 -0.316 0.000 1.619 237 c CB -0.014 42.451 42.510 -0.074 0.000 2.230 237 c HN 0.811 nan 8.230 nan 0.000 0.492 238 F N 0.651 120.689 119.950 0.146 0.000 2.577 238 F HA 0.786 5.313 4.527 0.000 0.000 0.318 238 F C 0.392 176.313 175.800 0.202 0.000 1.065 238 F CA -0.542 57.583 58.000 0.208 0.000 0.929 238 F CB 1.896 41.102 39.000 0.343 0.000 1.237 238 F HN 0.510 nan 8.300 nan 0.000 0.468 239 T N 0.783 115.570 114.554 0.388 0.000 2.821 239 T HA 0.712 5.063 4.350 0.000 0.000 0.306 239 T C -1.983 172.895 174.700 0.297 0.000 1.313 239 T CA -0.519 61.751 62.100 0.283 0.000 1.012 239 T CB 1.517 70.479 68.868 0.157 0.000 1.298 239 T HN 0.400 nan 8.240 nan 0.000 0.502 240 V N 3.873 123.930 119.914 0.239 0.000 2.555 240 V HA 0.684 4.804 4.120 0.000 0.000 0.302 240 V C -0.230 176.019 176.094 0.259 0.000 1.038 240 V CA -0.695 61.738 62.300 0.221 0.000 0.887 240 V CB 1.677 33.583 31.823 0.137 0.000 0.991 240 V HN 0.856 nan 8.190 nan 0.000 0.434 241 M N 2.464 122.287 119.600 0.373 0.000 2.572 241 M HA 0.592 5.072 4.480 0.000 0.000 0.299 241 M C -0.789 175.768 176.300 0.429 0.000 1.205 241 M CA -0.378 55.154 55.300 0.386 0.000 0.876 241 M CB 2.880 35.767 32.600 0.478 0.000 1.728 241 M HN 0.611 nan 8.290 nan 0.000 0.458 242 T N 0.430 115.155 114.554 0.285 0.000 2.876 242 T HA 0.502 4.852 4.350 0.000 0.000 0.289 242 T C -1.557 173.108 174.700 -0.058 0.000 1.014 242 T CA -0.603 61.623 62.100 0.211 0.000 0.986 242 T CB 1.695 70.694 68.868 0.218 0.000 1.021 242 T HN 0.509 nan 8.240 nan 0.000 0.458 243 D N 0.505 120.771 120.400 -0.223 0.000 2.855 243 D HA 0.654 5.294 4.640 0.000 0.000 0.241 243 D C 0.042 176.147 176.300 -0.325 0.000 1.277 243 D CA 0.408 54.104 54.000 -0.506 0.000 0.918 243 D CB 1.490 41.452 40.800 -1.396 0.000 1.462 243 D HN 0.963 nan 8.370 nan 0.000 0.559 244 G N 2.839 111.505 108.800 -0.223 0.000 2.334 244 G HA2 0.033 3.993 3.960 0.000 0.000 0.315 244 G HA3 0.033 3.993 3.960 0.000 0.000 0.315 244 G C -2.902 171.947 174.900 -0.086 0.000 1.284 244 G CA -1.023 43.984 45.100 -0.155 0.000 0.985 244 G HN 0.401 nan 8.290 nan 0.000 0.504 245 P HA 0.218 nan 4.420 nan 0.000 0.266 245 P C 0.879 178.198 177.300 0.032 0.000 1.195 245 P CA 0.767 63.822 63.100 -0.075 0.000 0.768 245 P CB 0.941 32.541 31.700 -0.167 0.000 0.838 246 S N 0.576 116.303 115.700 0.044 0.000 2.556 246 S HA 0.074 4.544 4.470 0.000 0.000 0.216 246 S C 1.244 175.840 174.600 -0.006 0.000 0.970 246 S CA 0.111 58.413 58.200 0.171 0.000 0.912 246 S CB -0.538 62.755 63.200 0.154 0.000 0.790 246 S HN 0.256 nan 8.310 nan 0.000 0.504 247 N N 1.585 120.193 118.700 -0.153 0.000 2.402 247 N HA 0.318 5.058 4.740 0.000 0.000 0.174 247 N C 0.766 175.917 175.510 -0.598 0.000 1.027 247 N CA 1.092 54.002 53.050 -0.234 0.000 0.891 247 N CB 0.730 39.120 38.487 -0.161 0.000 1.016 247 N HN 0.636 nan 8.380 nan 0.000 0.439 248 G N -1.052 107.155 108.800 -0.989 0.000 2.588 248 G HA2 0.114 4.074 3.960 0.000 0.000 0.281 248 G HA3 0.114 4.074 3.960 0.000 0.000 0.281 248 G C -1.444 172.449 174.900 -1.679 0.000 1.223 248 G CA -0.504 43.280 45.100 -2.193 0.000 0.871 248 G HN -0.120 nan 8.290 nan 0.000 0.492 249 Q N 0.470 119.238 119.800 -1.721 0.000 2.398 249 Q HA 0.384 4.724 4.340 0.000 0.000 0.329 249 Q C 0.345 176.196 176.000 -0.248 0.000 1.079 249 Q CA 0.983 56.431 55.803 -0.591 0.000 1.041 249 Q CB 0.688 29.300 28.738 -0.211 0.000 1.084 249 Q HN 0.937 nan 8.270 nan 0.000 0.386 250 A N 2.665 125.448 122.820 -0.063 0.000 2.486 250 A HA 0.700 5.020 4.320 0.000 0.000 0.277 250 A C -0.863 176.338 177.584 -0.637 0.000 1.282 250 A CA -0.428 51.467 52.037 -0.237 0.000 0.784 250 A CB 1.750 20.697 19.000 -0.089 0.000 1.350 250 A HN 0.538 nan 8.150 nan 0.000 0.454 251 S N -0.970 114.374 115.700 -0.593 0.000 2.472 251 S HA 0.725 5.195 4.470 0.000 0.000 0.303 251 S C -1.854 172.440 174.600 -0.510 0.000 1.099 251 S CA -0.269 57.654 58.200 -0.461 0.000 1.077 251 S CB 0.247 63.568 63.200 0.201 0.000 1.031 251 S HN 0.421 nan 8.310 nan 0.000 0.487 252 Y N 2.400 122.800 120.300 0.167 0.000 2.361 252 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 252 Y C 0.131 175.970 175.900 -0.102 0.000 0.965 252 Y CA -0.974 57.166 58.100 0.068 0.000 1.091 252 Y CB 1.321 39.727 38.460 -0.091 0.000 1.182 252 Y HN 0.345 nan 8.280 nan 0.000 0.450 253 K N 3.692 124.118 120.400 0.045 0.000 2.318 253 K HA 0.684 5.004 4.320 0.000 0.000 0.249 253 K C -1.196 175.213 176.600 -0.319 0.000 0.942 253 K CA -0.819 55.263 56.287 -0.341 0.000 0.808 253 K CB 2.711 34.766 32.500 -0.742 0.000 1.189 253 K HN 0.609 nan 8.250 nan 0.000 0.428 254 I N 2.578 122.819 120.570 -0.549 0.000 2.412 254 I HA 0.385 4.555 4.170 0.000 0.000 0.296 254 I C -0.956 174.878 176.117 -0.472 0.000 0.987 254 I CA -0.718 60.321 61.300 -0.435 0.000 1.180 254 I CB 0.827 38.396 38.000 -0.718 0.000 1.340 254 I HN 0.367 nan 8.210 nan 0.000 0.455 255 F N 4.785 124.693 119.950 -0.070 0.000 2.551 255 F HA 0.507 5.034 4.527 0.000 0.000 0.316 255 F C -0.016 175.799 175.800 0.025 0.000 1.089 255 F CA -0.801 57.178 58.000 -0.035 0.000 0.915 255 F CB 1.807 40.788 39.000 -0.032 0.000 1.186 255 F HN 0.236 nan 8.300 nan 0.000 0.456 256 K N 5.183 125.667 120.400 0.139 0.000 2.292 256 K HA 0.735 5.055 4.320 0.000 0.000 0.257 256 K C -1.235 175.280 176.600 -0.141 0.000 0.940 256 K CA -0.656 55.559 56.287 -0.121 0.000 0.811 256 K CB 1.262 33.745 32.500 -0.028 0.000 1.120 256 K HN 0.819 nan 8.250 nan 0.000 0.428 257 M N 1.445 120.887 119.600 -0.264 0.000 2.550 257 M HA 0.507 4.987 4.480 0.000 0.000 0.292 257 M C -1.462 174.698 176.300 -0.234 0.000 1.221 257 M CA -0.813 54.377 55.300 -0.183 0.000 0.873 257 M CB 2.230 34.758 32.600 -0.120 0.000 1.727 257 M HN 0.471 nan 8.290 nan 0.000 0.459 258 E N 0.991 121.063 120.200 -0.213 0.000 2.246 258 E HA 0.396 4.746 4.350 0.000 0.000 0.266 258 E C -1.213 175.167 176.600 -0.366 0.000 0.880 258 E CA -0.808 55.444 56.400 -0.248 0.000 0.762 258 E CB 2.151 31.740 29.700 -0.185 0.000 1.180 258 E HN 0.721 nan 8.360 nan 0.000 0.416 259 K N 1.361 121.383 120.400 -0.631 0.000 3.077 259 K HA -0.269 4.051 4.320 0.000 0.000 0.264 259 K C 0.589 176.673 176.600 -0.859 0.000 1.008 259 K CA 0.576 56.096 56.287 -1.277 0.000 0.740 259 K CB -1.557 30.514 32.500 -0.715 0.000 1.273 259 K HN 1.106 nan 8.250 nan 0.000 0.477 260 G N 0.381 108.885 108.800 -0.493 0.000 2.168 260 G HA2 -0.382 3.578 3.960 0.000 0.000 0.257 260 G HA3 -0.382 3.578 3.960 0.000 0.000 0.257 260 G C -0.107 174.714 174.900 -0.131 0.000 0.997 260 G CA 1.003 46.009 45.100 -0.157 0.000 0.708 260 G HN 0.450 nan 8.290 nan 0.000 0.520 261 K N 0.102 120.403 120.400 -0.164 0.000 2.345 261 K HA 0.597 4.917 4.320 0.000 0.000 0.255 261 K C 0.253 176.801 176.600 -0.087 0.000 0.934 261 K CA -0.898 55.324 56.287 -0.108 0.000 0.801 261 K CB 1.834 34.270 32.500 -0.106 0.000 1.137 261 K HN 0.014 nan 8.250 nan 0.000 0.424 262 V N 5.851 125.739 119.914 -0.045 0.000 2.409 262 V HA -0.036 4.084 4.120 0.000 0.000 0.270 262 V C 1.289 177.377 176.094 -0.010 0.000 1.019 262 V CA 0.062 62.364 62.300 0.002 0.000 1.066 262 V CB 0.500 32.367 31.823 0.074 0.000 1.021 262 V HN 0.747 nan 8.190 nan 0.000 0.476 263 V N 2.033 121.929 119.914 -0.030 0.000 3.174 263 V HA 0.339 4.459 4.120 0.000 0.000 0.254 263 V C 0.622 176.706 176.094 -0.018 0.000 1.120 263 V CA 0.749 63.030 62.300 -0.032 0.000 1.114 263 V CB -0.360 31.433 31.823 -0.050 0.000 0.756 263 V HN 0.773 nan 8.190 nan 0.000 0.467 264 K N 0.514 120.909 120.400 -0.008 0.000 2.589 264 K HA 0.543 4.863 4.320 0.000 0.000 0.265 264 K C -1.226 175.336 176.600 -0.063 0.000 0.935 264 K CA 0.285 56.556 56.287 -0.026 0.000 0.850 264 K CB 2.208 34.700 32.500 -0.012 0.000 1.372 264 K HN 0.458 nan 8.250 nan 0.000 0.420 265 S N 0.647 116.252 115.700 -0.159 0.000 2.627 265 S HA 0.836 5.306 4.470 0.000 0.000 0.283 265 S C -1.254 173.126 174.600 -0.367 0.000 1.127 265 S CA -0.694 57.278 58.200 -0.380 0.000 0.863 265 S CB 2.105 64.945 63.200 -0.601 0.000 1.121 265 S HN 0.279 nan 8.310 nan 0.000 0.479 266 V N 1.029 120.653 119.914 -0.483 0.000 2.752 266 V HA 0.442 4.562 4.120 0.000 0.000 0.302 266 V C -0.758 175.075 176.094 -0.436 0.000 1.133 266 V CA -0.595 61.493 62.300 -0.353 0.000 0.919 266 V CB 1.722 33.427 31.823 -0.197 0.000 1.026 266 V HN 1.039 nan 8.190 nan 0.000 0.429 267 E N 4.119 124.103 120.200 -0.360 0.000 2.229 267 E HA 0.477 4.827 4.350 0.000 0.000 0.283 267 E C -0.728 175.714 176.600 -0.263 0.000 1.030 267 E CA -0.522 55.674 56.400 -0.340 0.000 0.836 267 E CB 0.995 30.515 29.700 -0.299 0.000 1.068 267 E HN 0.580 nan 8.360 nan 0.000 0.401 268 L N 3.666 124.695 121.223 -0.323 0.000 2.456 268 L HA 0.037 4.377 4.340 0.000 0.000 0.272 268 L C 0.496 177.307 176.870 -0.098 0.000 1.189 268 L CA 0.077 54.668 54.840 -0.415 0.000 0.846 268 L CB 0.363 42.103 42.059 -0.532 0.000 1.111 268 L HN 0.600 nan 8.230 nan 0.000 0.475 269 D N 3.059 123.462 120.400 0.005 0.000 2.639 269 D HA 0.305 4.945 4.640 0.000 0.000 0.233 269 D C -0.198 176.133 176.300 0.052 0.000 1.161 269 D CA -0.202 53.842 54.000 0.072 0.000 1.003 269 D CB 0.540 41.407 40.800 0.112 0.000 1.034 269 D HN 0.490 nan 8.370 nan 0.000 0.514 270 A N 3.723 126.594 122.820 0.084 0.000 3.047 270 A HA 0.401 4.722 4.320 0.000 0.000 0.337 270 A C -2.410 175.352 177.584 0.297 0.000 1.143 270 A CA -1.237 50.822 52.037 0.036 0.000 0.905 270 A CB 0.301 19.263 19.000 -0.062 0.000 1.088 270 A HN 0.281 nan 8.150 nan 0.000 0.488 271 P HA 0.034 nan 4.420 nan 0.000 0.268 271 P C 0.259 177.849 177.300 0.483 0.000 1.205 271 P CA 0.543 63.850 63.100 0.345 0.000 0.771 271 P CB 0.689 32.525 31.700 0.227 0.000 0.858 272 N N 0.000 119.033 118.700 0.555 0.000 2.936 272 N HA -0.214 4.526 4.740 0.000 0.000 0.236 272 N C -0.947 174.856 175.510 0.489 0.000 0.930 272 N CA 1.217 54.540 53.050 0.456 0.000 0.966 272 N CB -1.647 36.943 38.487 0.171 0.000 1.090 272 N HN 0.364 nan 8.380 nan 0.000 0.592 273 Y N 0.200 120.777 120.300 0.462 0.000 2.519 273 Y HA 0.589 5.139 4.550 0.000 0.000 0.324 273 Y C 0.636 176.839 175.900 0.505 0.000 1.214 273 Y CA -0.386 57.944 58.100 0.382 0.000 1.260 273 Y CB 1.197 39.796 38.460 0.232 0.000 1.311 273 Y HN 0.069 nan 8.280 nan 0.000 0.505 274 H N 1.240 120.412 119.070 0.170 0.000 2.966 274 H HA 0.304 4.860 4.556 0.000 0.000 0.347 274 H C -2.006 173.098 175.328 -0.373 0.000 1.048 274 H CA -0.620 55.500 56.048 0.120 0.000 1.295 274 H CB 1.071 31.042 29.762 0.347 0.000 1.744 274 H HN 0.649 nan 8.280 nan 0.000 0.513 275 Y N 2.702 122.602 120.300 -0.666 0.000 2.350 275 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 275 Y C -0.164 175.601 175.900 -0.225 0.000 0.961 275 Y CA -0.506 57.322 58.100 -0.454 0.000 1.100 275 Y CB 2.116 40.227 38.460 -0.581 0.000 1.179 275 Y HN 0.592 nan 8.280 nan 0.000 0.454 276 E N 1.310 121.517 120.200 0.012 0.000 2.363 276 E HA 0.259 4.609 4.350 0.000 0.000 0.281 276 E C -1.174 175.467 176.600 0.067 0.000 0.953 276 E CA -0.813 55.618 56.400 0.051 0.000 0.778 276 E CB 1.473 31.180 29.700 0.011 0.000 1.220 276 E HN 0.707 nan 8.360 nan 0.000 0.431 277 E N -0.092 120.171 120.200 0.104 0.000 2.360 277 E HA -0.252 4.098 4.350 0.000 0.000 0.238 277 E C -0.705 175.955 176.600 0.100 0.000 1.186 277 E CA 0.205 56.669 56.400 0.107 0.000 0.719 277 E CB -2.160 27.582 29.700 0.069 0.000 1.236 277 E HN 0.379 nan 8.360 nan 0.000 0.386 278 c N 1.176 119.852 118.600 0.126 0.000 2.563 278 c HA 0.059 4.629 4.570 0.000 0.000 0.411 278 c C 1.300 175.477 174.090 0.145 0.000 1.386 278 c CA 0.191 56.608 56.329 0.146 0.000 1.703 278 c CB 0.068 42.683 42.510 0.175 0.000 2.596 278 c HN 0.366 nan 8.230 nan 0.000 0.605 279 S N 2.521 118.315 115.700 0.157 0.000 2.488 279 S HA 0.328 4.798 4.470 0.000 0.000 0.310 279 S C -0.159 174.561 174.600 0.200 0.000 1.093 279 S CA -0.463 57.840 58.200 0.172 0.000 1.129 279 S CB 0.141 63.443 63.200 0.170 0.000 0.989 279 S HN 0.840 nan 8.310 nan 0.000 0.479 280 c N 3.690 122.406 118.600 0.194 0.000 2.365 280 c HA 0.820 5.390 4.570 0.000 0.000 0.349 280 c C -0.333 173.900 174.090 0.239 0.000 1.191 280 c CA -0.963 55.458 56.329 0.153 0.000 2.114 280 c CB -0.430 42.164 42.510 0.140 0.000 2.367 280 c HN 0.880 nan 8.230 nan 0.000 0.530 281 Y N 0.444 120.800 120.300 0.094 0.000 2.544 281 Y HA 0.752 5.302 4.550 0.000 0.000 0.342 281 Y C -3.112 172.814 175.900 0.043 0.000 1.062 281 Y CA -2.940 55.237 58.100 0.128 0.000 1.023 281 Y CB 0.766 39.372 38.460 0.243 0.000 1.308 281 Y HN 0.461 nan 8.280 nan 0.000 0.457 282 P HA 0.251 nan 4.420 nan 0.000 0.281 282 P C -1.272 176.090 177.300 0.102 0.000 1.249 282 P CA -0.250 62.873 63.100 0.039 0.000 0.810 282 P CB 1.868 33.621 31.700 0.088 0.000 1.008 283 N N 1.165 119.851 118.700 -0.024 0.000 2.718 283 N HA 0.233 4.973 4.740 0.000 0.000 0.260 283 N C -0.506 174.967 175.510 -0.062 0.000 1.089 283 N CA 0.161 53.212 53.050 0.002 0.000 1.021 283 N CB 1.351 39.878 38.487 0.066 0.000 1.618 283 N HN 0.508 nan 8.380 nan 0.000 0.554 284 A N 2.322 125.120 122.820 -0.037 0.000 2.783 284 A HA -0.079 4.241 4.320 0.000 0.000 0.292 284 A C 1.324 178.875 177.584 -0.055 0.000 1.495 284 A CA 2.144 54.155 52.037 -0.043 0.000 0.787 284 A CB -2.170 16.798 19.000 -0.054 0.000 1.017 284 A HN 2.154 nan 8.150 nan 0.000 0.516 285 G N -2.397 106.372 108.800 -0.051 0.000 2.148 285 G HA2 -0.187 3.774 3.960 0.000 0.000 0.254 285 G HA3 -0.187 3.774 3.960 0.000 0.000 0.254 285 G C -0.188 174.638 174.900 -0.123 0.000 0.981 285 G CA 1.029 46.096 45.100 -0.055 0.000 0.670 285 G HN 1.318 nan 8.290 nan 0.000 0.528 286 E N -1.273 118.814 120.200 -0.188 0.000 2.392 286 E HA 0.697 5.047 4.350 0.000 0.000 0.269 286 E C -0.941 175.387 176.600 -0.454 0.000 0.924 286 E CA -1.132 55.075 56.400 -0.322 0.000 0.784 286 E CB 1.694 31.237 29.700 -0.262 0.000 1.292 286 E HN 0.099 nan 8.360 nan 0.000 0.447 287 I N 0.765 120.884 120.570 -0.752 0.000 2.441 287 I HA 0.277 4.447 4.170 0.000 0.000 0.295 287 I C -0.322 175.314 176.117 -0.801 0.000 0.994 287 I CA -0.110 60.682 61.300 -0.846 0.000 1.144 287 I CB 2.051 39.355 38.000 -1.159 0.000 1.314 287 I HN 0.293 nan 8.210 nan 0.000 0.445 288 T N 4.475 118.606 114.554 -0.704 0.000 2.840 288 T HA 0.456 4.806 4.350 0.000 0.000 0.287 288 T C -1.039 173.443 174.700 -0.363 0.000 0.991 288 T CA -0.382 61.386 62.100 -0.553 0.000 0.964 288 T CB 0.718 69.121 68.868 -0.775 0.000 0.954 288 T HN 0.520 nan 8.240 nan 0.000 0.438 289 c N 3.386 121.997 118.600 0.018 0.000 2.345 289 c HA 0.713 5.283 4.570 0.000 0.000 0.323 289 c C 0.243 174.510 174.090 0.295 0.000 1.276 289 c CA -0.931 55.496 56.329 0.164 0.000 1.543 289 c CB 0.487 43.136 42.510 0.231 0.000 2.211 289 c HN 0.680 nan 8.230 nan 0.000 0.493 290 V N 2.982 123.051 119.914 0.260 0.000 2.370 290 V HA 0.511 4.631 4.120 0.000 0.000 0.283 290 V C 0.266 176.454 176.094 0.157 0.000 1.023 290 V CA -0.035 62.411 62.300 0.243 0.000 0.857 290 V CB 0.778 32.721 31.823 0.200 0.000 0.985 290 V HN 1.162 nan 8.190 nan 0.000 0.443 291 c N 3.812 122.473 118.600 0.102 0.000 3.363 291 c HA 0.756 5.326 4.570 0.000 0.000 0.364 291 c C 0.132 174.193 174.090 -0.049 0.000 2.827 291 c CA -1.004 55.354 56.329 0.049 0.000 1.656 291 c CB 1.577 44.160 42.510 0.122 0.000 3.126 291 c HN 0.897 nan 8.230 nan 0.000 0.506 292 R N 1.054 121.516 120.500 -0.063 0.000 2.534 292 R HA 0.438 4.778 4.340 0.000 0.000 0.301 292 R C -1.912 174.361 176.300 -0.046 0.000 0.961 292 R CA -0.059 55.999 56.100 -0.071 0.000 0.871 292 R CB 1.206 31.460 30.300 -0.076 0.000 1.170 292 R HN 0.826 nan 8.270 nan 0.000 0.446 293 D N 3.095 123.501 120.400 0.010 0.000 2.427 293 D HA 0.101 4.741 4.640 0.000 0.000 0.226 293 D C -0.380 176.045 176.300 0.208 0.000 1.076 293 D CA -0.240 53.857 54.000 0.162 0.000 0.849 293 D CB 1.275 42.181 40.800 0.176 0.000 1.052 293 D HN 0.668 nan 8.370 nan 0.000 0.515 294 N N 3.162 122.096 118.700 0.390 0.000 2.280 294 N HA 0.041 4.781 4.740 0.000 0.000 0.192 294 N C 0.750 176.360 175.510 0.168 0.000 1.109 294 N CA -0.124 53.072 53.050 0.242 0.000 0.855 294 N CB 0.260 38.913 38.487 0.277 0.000 0.974 294 N HN 0.461 nan 8.380 nan 0.000 0.482 295 W N 0.821 121.980 121.300 -0.236 0.000 2.768 295 W HA 0.118 4.778 4.660 0.000 0.000 0.302 295 W C 0.193 176.563 176.519 -0.247 0.000 1.080 295 W CA 1.588 58.639 57.345 -0.490 0.000 1.611 295 W CB -0.624 28.242 29.460 -0.991 0.000 1.179 295 W HN 0.284 nan 8.180 nan 0.000 0.512 296 H N -1.461 117.534 119.070 -0.125 0.000 3.074 296 H HA 0.567 5.123 4.556 0.000 0.000 0.227 296 H C -0.284 174.868 175.328 -0.293 0.000 1.365 296 H CA -0.983 54.878 56.048 -0.312 0.000 1.078 296 H CB -0.344 29.029 29.762 -0.649 0.000 2.347 296 H HN 0.088 nan 8.280 nan 0.000 0.567 297 G N -0.619 108.219 108.800 0.062 0.000 2.609 297 G HA2 0.411 4.371 3.960 0.000 0.000 0.308 297 G HA3 0.411 4.371 3.960 0.000 0.000 0.308 297 G C -0.022 174.848 174.900 -0.050 0.000 1.369 297 G CA -0.593 44.494 45.100 -0.021 0.000 0.958 297 G HN 0.194 nan 8.290 nan 0.000 0.499 298 S N 0.761 116.359 115.700 -0.168 0.000 2.503 298 S HA 0.054 4.524 4.470 0.000 0.000 0.217 298 S C 1.188 175.701 174.600 -0.145 0.000 0.999 298 S CA -0.131 57.949 58.200 -0.200 0.000 0.914 298 S CB -0.081 62.870 63.200 -0.417 0.000 0.782 298 S HN 0.826 nan 8.310 nan 0.000 0.520 299 N N 1.061 119.701 118.700 -0.100 0.000 2.518 299 N HA 0.284 5.024 4.740 0.000 0.000 0.284 299 N C -0.815 174.745 175.510 0.084 0.000 1.230 299 N CA -0.687 52.385 53.050 0.035 0.000 0.941 299 N CB 0.592 39.122 38.487 0.072 0.000 1.219 299 N HN -0.039 nan 8.380 nan 0.000 0.560 300 R N 0.120 120.639 120.500 0.031 0.000 2.265 300 R HA 0.423 4.763 4.340 0.000 0.000 0.319 300 R C -2.134 173.984 176.300 -0.303 0.000 1.006 300 R CA -1.505 54.543 56.100 -0.087 0.000 0.880 300 R CB 1.445 31.702 30.300 -0.072 0.000 1.077 300 R HN 0.533 nan 8.270 nan 0.000 0.454 301 P HA 0.162 nan 4.420 nan 0.000 0.281 301 P C -0.827 176.243 177.300 -0.385 0.000 1.249 301 P CA -0.288 62.036 63.100 -1.293 0.000 0.810 301 P CB 0.918 31.569 31.700 -1.749 0.000 1.008 302 W N 0.534 121.726 121.300 -0.181 0.000 3.029 302 W HA 0.659 5.319 4.660 0.000 0.000 0.339 302 W C -2.294 174.422 176.519 0.327 0.000 1.198 302 W CA -1.288 56.144 57.345 0.145 0.000 1.148 302 W CB 0.966 30.523 29.460 0.162 0.000 1.451 302 W HN -0.000 nan 8.180 nan 0.000 0.564 303 V N 2.161 122.519 119.914 0.740 0.000 2.711 303 V HA 0.400 4.520 4.120 0.000 0.000 0.304 303 V C -0.265 176.180 176.094 0.586 0.000 1.097 303 V CA -0.698 61.923 62.300 0.536 0.000 0.906 303 V CB 1.234 33.150 31.823 0.156 0.000 1.015 303 V HN 0.650 nan 8.190 nan 0.000 0.427 304 S N 4.001 120.067 115.700 0.611 0.000 2.536 304 S HA 1.007 5.477 4.470 0.000 0.000 0.298 304 S C -0.909 173.904 174.600 0.355 0.000 1.083 304 S CA -0.696 57.654 58.200 0.249 0.000 0.995 304 S CB 2.283 65.562 63.200 0.132 0.000 1.058 304 S HN 1.165 nan 8.310 nan 0.000 0.488 305 F N -0.870 119.090 119.950 0.017 0.000 2.741 305 F HA 0.704 5.231 4.527 0.000 0.000 0.311 305 F C -0.816 174.920 175.800 -0.107 0.000 1.149 305 F CA -1.178 56.826 58.000 0.007 0.000 0.930 305 F CB 0.551 39.580 39.000 0.048 0.000 1.312 305 F HN 0.638 nan 8.300 nan 0.000 0.450 309 N N 0.777 119.579 118.700 0.170 0.000 2.214 309 N HA 0.136 4.876 4.740 0.000 0.000 0.214 309 N C -0.241 175.345 175.510 0.127 0.000 1.132 309 N CA 0.266 53.396 53.050 0.133 0.000 0.856 309 N CB 0.955 39.487 38.487 0.074 0.000 1.020 309 N HN 0.051 nan 8.380 nan 0.000 0.509 310 L N 0.627 121.963 121.223 0.189 0.000 4.089 310 L HA -0.227 4.113 4.340 0.000 0.000 0.408 310 L C -0.269 176.696 176.870 0.158 0.000 1.184 310 L CA 0.786 55.706 54.840 0.133 0.000 0.947 310 L CB -2.336 39.735 42.059 0.020 0.000 2.066 310 L HN 0.218 nan 8.230 nan 0.000 0.851 311 E N -0.168 120.116 120.200 0.139 0.000 2.229 311 E HA 0.520 4.870 4.350 0.000 0.000 0.283 311 E C -0.169 176.508 176.600 0.128 0.000 1.030 311 E CA -0.411 56.006 56.400 0.028 0.000 0.836 311 E CB 0.872 30.567 29.700 -0.008 0.000 1.068 311 E HN 0.357 nan 8.360 nan 0.000 0.401 312 Y N 0.008 120.348 120.300 0.067 0.000 2.662 312 Y HA 0.596 5.146 4.550 0.000 0.000 0.335 312 Y C -0.727 175.240 175.900 0.111 0.000 1.066 312 Y CA -1.253 56.924 58.100 0.129 0.000 1.116 312 Y CB 1.284 39.786 38.460 0.070 0.000 1.308 312 Y HN 0.278 nan 8.280 nan 0.000 0.502 313 Q N 1.695 121.772 119.800 0.463 0.000 2.345 313 Q HA 0.681 5.021 4.340 0.000 0.000 0.275 313 Q C -1.291 174.910 176.000 0.335 0.000 1.063 313 Q CA -0.960 55.070 55.803 0.378 0.000 0.819 313 Q CB 3.463 32.459 28.738 0.430 0.000 1.356 313 Q HN 0.806 nan 8.270 nan 0.000 0.418 314 I N -2.299 118.254 120.570 -0.029 0.000 3.108 314 I HA 1.024 5.194 4.170 0.000 0.000 0.312 314 I C 0.005 175.538 176.117 -0.972 0.000 1.095 314 I CA -0.897 60.100 61.300 -0.506 0.000 1.000 314 I CB 2.420 40.206 38.000 -0.357 0.000 1.229 314 I HN 0.681 nan 8.210 nan 0.000 0.454 315 G N 1.097 109.156 108.800 -1.234 0.000 2.315 315 G HA2 0.413 4.373 3.960 0.000 0.000 0.294 315 G HA3 0.413 4.373 3.960 0.000 0.000 0.294 315 G C -2.505 171.837 174.900 -0.931 0.000 1.300 315 G CA -0.686 43.930 45.100 -0.806 0.000 0.843 315 G HN 0.590 nan 8.290 nan 0.000 0.527 316 Y N -0.506 119.556 120.300 -0.396 0.000 2.485 316 Y HA 0.627 5.178 4.550 0.000 0.000 0.345 316 Y C 0.958 176.816 175.900 -0.071 0.000 0.998 316 Y CA -0.825 57.134 58.100 -0.234 0.000 1.059 316 Y CB 1.856 40.147 38.460 -0.282 0.000 1.234 316 Y HN 0.497 nan 8.280 nan 0.000 0.461 317 I N 2.560 123.125 120.570 -0.009 0.000 2.668 317 I HA -0.139 4.031 4.170 0.000 0.000 0.285 317 I C 0.405 176.477 176.117 -0.075 0.000 1.168 317 I CA 0.299 61.450 61.300 -0.248 0.000 1.424 317 I CB 0.407 38.283 38.000 -0.206 0.000 1.377 317 I HN 0.809 nan 8.210 nan 0.000 0.560 318 c N 3.278 121.819 118.600 -0.098 0.000 2.495 318 c HA -0.019 4.551 4.570 0.000 0.000 0.275 318 c C 1.730 175.822 174.090 0.004 0.000 1.392 318 c CA -0.190 56.130 56.329 -0.016 0.000 1.766 318 c CB -0.918 41.590 42.510 -0.003 0.000 1.933 318 c HN 0.872 nan 8.230 nan 0.000 0.519 319 S N 1.066 116.750 115.700 -0.027 0.000 2.571 319 S HA 0.192 4.662 4.470 0.000 0.000 0.298 319 S C 1.399 175.956 174.600 -0.072 0.000 1.280 319 S CA 0.656 58.822 58.200 -0.056 0.000 1.052 319 S CB 0.490 63.638 63.200 -0.086 0.000 0.799 319 S HN 0.636 nan 8.310 nan 0.000 0.501 320 G N 2.772 111.465 108.800 -0.177 0.000 2.744 320 G HA2 0.066 4.026 3.960 0.000 0.000 0.211 320 G HA3 0.066 4.026 3.960 0.000 0.000 0.211 320 G C 0.275 174.678 174.900 -0.829 0.000 1.143 320 G CA 0.042 44.888 45.100 -0.422 0.000 0.788 320 G HN 0.644 nan 8.290 nan 0.000 0.534 321 V N 2.831 122.481 119.914 -0.440 0.000 2.153 321 V HA 0.229 4.349 4.120 0.000 0.000 0.250 321 V C -0.068 175.868 176.094 -0.264 0.000 1.334 321 V CA -0.825 61.248 62.300 -0.379 0.000 1.249 321 V CB -1.219 30.455 31.823 -0.249 0.000 1.371 321 V HN 0.238 nan 8.190 nan 0.000 0.498 322 F N 1.892 121.792 119.950 -0.083 0.000 2.612 322 F HA 0.132 4.659 4.527 0.000 0.000 0.389 322 F C 1.654 177.386 175.800 -0.113 0.000 1.055 322 F CA 0.185 58.134 58.000 -0.085 0.000 1.232 322 F CB 0.560 39.522 39.000 -0.064 0.000 1.044 322 F HN 0.470 nan 8.300 nan 0.000 0.560 323 G N 1.638 110.481 108.800 0.073 0.000 2.796 323 G HA2 -0.084 3.876 3.960 0.000 0.000 0.210 323 G HA3 -0.084 3.876 3.960 0.000 0.000 0.210 323 G C 0.227 175.097 174.900 -0.050 0.000 1.146 323 G CA -0.051 45.015 45.100 -0.056 0.000 0.779 323 G HN 0.527 nan 8.290 nan 0.000 0.535 324 D N 0.281 120.678 120.400 -0.005 0.000 2.398 324 D HA 0.208 4.848 4.640 0.000 0.000 0.247 324 D C -0.434 175.871 176.300 0.009 0.000 1.227 324 D CA -0.329 53.661 54.000 -0.017 0.000 0.980 324 D CB 0.667 41.456 40.800 -0.018 0.000 1.106 324 D HN 0.098 nan 8.370 nan 0.000 0.493 325 N N 0.661 119.371 118.700 0.016 0.000 2.503 325 N HA 0.206 4.946 4.740 0.000 0.000 0.287 325 N C -3.043 172.518 175.510 0.086 0.000 1.096 325 N CA -1.250 51.837 53.050 0.062 0.000 0.936 325 N CB 2.508 41.047 38.487 0.086 0.000 1.570 325 N HN 0.118 nan 8.380 nan 0.000 0.504 326 P HA 0.179 nan 4.420 nan 0.000 0.271 326 P C -0.797 176.543 177.300 0.067 0.000 1.233 326 P CA 0.152 63.323 63.100 0.119 0.000 0.789 326 P CB 1.113 32.900 31.700 0.145 0.000 0.951 327 R N -0.732 119.804 120.500 0.059 0.000 2.728 327 R HA 0.616 4.956 4.340 0.000 0.000 0.274 327 R C -3.143 173.197 176.300 0.066 0.000 1.030 327 R CA -1.873 54.249 56.100 0.036 0.000 0.876 327 R CB 0.746 31.099 30.300 0.088 0.000 1.259 327 R HN 0.183 nan 8.270 nan 0.000 0.468 328 P HA 0.192 nan 4.420 nan 0.000 0.283 328 P C -0.954 176.505 177.300 0.266 0.000 1.278 328 P CA -0.628 62.548 63.100 0.127 0.000 0.834 328 P CB 0.703 32.434 31.700 0.051 0.000 1.150 329 N N 0.632 119.434 118.700 0.170 0.000 2.381 329 N HA 0.019 4.759 4.740 0.000 0.000 0.241 329 N C -0.042 175.528 175.510 0.100 0.000 1.279 329 N CA 0.390 53.508 53.050 0.114 0.000 0.896 329 N CB -0.223 38.300 38.487 0.060 0.000 1.118 329 N HN 0.373 nan 8.380 nan 0.000 0.438 330 D N -0.005 120.353 120.400 -0.072 0.000 2.493 330 D HA 0.272 4.912 4.640 0.000 0.000 0.240 330 D C 0.892 177.065 176.300 -0.212 0.000 1.142 330 D CA 0.542 54.352 54.000 -0.316 0.000 0.872 330 D CB 0.720 41.384 40.800 -0.226 0.000 1.173 330 D HN 0.604 nan 8.370 nan 0.000 0.467 331 G N 1.000 109.607 108.800 -0.322 0.000 3.255 331 G HA2 0.226 4.186 3.960 0.000 0.000 0.161 331 G HA3 0.226 4.186 3.960 0.000 0.000 0.161 331 G C -0.805 174.037 174.900 -0.095 0.000 1.173 331 G CA -0.398 44.643 45.100 -0.099 0.000 1.106 331 G HN 0.336 nan 8.290 nan 0.000 0.650 332 T N 1.172 115.752 114.554 0.044 0.000 2.728 332 T HA 0.573 4.923 4.350 0.000 0.000 0.296 332 T C 0.676 175.478 174.700 0.169 0.000 0.940 332 T CA 0.389 62.520 62.100 0.051 0.000 1.013 332 T CB 0.809 69.696 68.868 0.031 0.000 0.912 332 T HN 0.747 nan 8.240 nan 0.000 0.484 340 P HA 0.429 nan 4.420 nan 0.000 0.287 340 P C -0.215 176.655 177.300 -0.716 0.000 1.281 340 P CA -0.367 61.974 63.100 -1.265 0.000 0.781 340 P CB 1.509 32.528 31.700 -1.136 0.000 0.903 341 V N 3.761 123.351 119.914 -0.539 0.000 2.405 341 V HA 0.146 4.266 4.120 0.000 0.000 0.264 341 V C 1.161 177.012 176.094 -0.406 0.000 1.048 341 V CA -0.056 61.972 62.300 -0.454 0.000 0.966 341 V CB 0.080 31.575 31.823 -0.546 0.000 1.015 341 V HN 0.675 nan 8.190 nan 0.000 0.477 345 G N 0.153 108.921 108.800 -0.053 0.000 2.244 345 G HA2 0.298 4.258 3.960 0.000 0.000 0.163 345 G HA3 0.298 4.258 3.960 0.000 0.000 0.163 345 G C 0.560 175.490 174.900 0.050 0.000 1.064 345 G CA -0.088 45.001 45.100 -0.018 0.000 0.757 345 G HN 1.357 nan 8.290 nan 0.000 0.484 346 A N -0.989 121.884 122.820 0.087 0.000 2.218 346 A HA 0.644 4.964 4.320 0.000 0.000 0.209 346 A C 0.788 178.506 177.584 0.222 0.000 1.168 346 A CA 1.450 53.568 52.037 0.135 0.000 0.804 346 A CB 0.077 19.144 19.000 0.111 0.000 0.834 346 A HN 1.255 nan 8.150 nan 0.000 0.482 347 Y N -1.538 118.799 120.300 0.062 0.000 3.321 347 Y HA 0.568 5.118 4.550 0.000 0.000 0.273 347 Y C 0.566 176.517 175.900 0.085 0.000 2.038 347 Y CA -0.219 57.928 58.100 0.078 0.000 0.871 347 Y CB 0.346 38.847 38.460 0.070 0.000 1.458 347 Y HN 0.526 nan 8.280 nan 0.000 0.600 348 G N 0.245 108.790 108.800 -0.425 0.000 2.362 348 G HA2 0.412 4.372 3.960 0.000 0.000 0.288 348 G HA3 0.412 4.372 3.960 0.000 0.000 0.288 348 G C -2.395 172.253 174.900 -0.418 0.000 1.305 348 G CA -0.150 44.777 45.100 -0.287 0.000 0.910 348 G HN 1.165 nan 8.290 nan 0.000 0.518 349 V N -0.421 119.360 119.914 -0.222 0.000 3.178 349 V HA 0.765 4.885 4.120 0.000 0.000 0.302 349 V C -0.341 175.567 176.094 -0.310 0.000 1.262 349 V CA -0.582 61.590 62.300 -0.214 0.000 1.030 349 V CB 1.978 33.788 31.823 -0.021 0.000 1.074 349 V HN 1.146 nan 8.190 nan 0.000 0.438 350 K N 2.596 122.583 120.400 -0.688 0.000 2.368 350 K HA 0.634 4.954 4.320 0.000 0.000 0.282 350 K C -0.034 176.430 176.600 -0.226 0.000 1.035 350 K CA 0.754 56.709 56.287 -0.553 0.000 0.973 350 K CB 0.804 32.744 32.500 -0.933 0.000 0.957 350 K HN 1.027 nan 8.250 nan 0.000 0.474 351 G N 2.527 111.273 108.800 -0.090 0.000 2.827 351 G HA2 0.684 4.645 3.960 0.000 0.000 0.296 351 G HA3 0.684 4.645 3.960 0.000 0.000 0.296 351 G C -1.551 173.398 174.900 0.080 0.000 1.362 351 G CA -0.871 44.233 45.100 0.005 0.000 0.809 351 G HN 0.648 nan 8.290 nan 0.000 0.522 352 F N -2.295 117.572 119.950 -0.138 0.000 2.831 352 F HA 0.894 5.421 4.527 0.000 0.000 0.318 352 F C -0.637 175.066 175.800 -0.163 0.000 1.174 352 F CA -1.504 56.395 58.000 -0.168 0.000 0.918 352 F CB 1.547 40.374 39.000 -0.288 0.000 1.364 352 F HN 0.639 nan 8.300 nan 0.000 0.475 353 S N -0.069 115.500 115.700 -0.218 0.000 2.558 353 S HA 0.612 5.082 4.470 0.000 0.000 0.277 353 S C -1.979 172.617 174.600 -0.006 0.000 1.143 353 S CA -0.689 57.416 58.200 -0.158 0.000 0.865 353 S CB 1.192 64.409 63.200 0.029 0.000 1.102 353 S HN 0.592 nan 8.310 nan 0.000 0.454 354 F N 2.200 122.370 119.950 0.367 0.000 2.467 354 F HA 0.525 5.052 4.527 0.000 0.000 0.336 354 F C 0.287 176.285 175.800 0.329 0.000 1.123 354 F CA -0.708 57.421 58.000 0.215 0.000 0.964 354 F CB 1.509 40.623 39.000 0.190 0.000 1.136 354 F HN 0.363 nan 8.300 nan 0.000 0.447 355 K N 3.624 124.202 120.400 0.297 0.000 2.183 355 K HA 0.413 4.733 4.320 0.000 0.000 0.274 355 K C -1.947 174.610 176.600 -0.072 0.000 1.009 355 K CA -0.414 55.897 56.287 0.040 0.000 0.888 355 K CB 0.712 32.820 32.500 -0.654 0.000 1.078 355 K HN 0.656 nan 8.250 nan 0.000 0.459 356 Y N 3.605 124.008 120.300 0.171 0.000 2.488 356 Y HA 0.274 4.824 4.550 0.000 0.000 0.330 356 Y C 0.782 176.749 175.900 0.112 0.000 1.013 356 Y CA 0.258 58.458 58.100 0.167 0.000 1.304 356 Y CB 1.662 40.296 38.460 0.289 0.000 1.098 356 Y HN 1.072 nan 8.280 nan 0.000 0.498 357 G N 2.489 111.338 108.800 0.082 0.000 2.561 357 G HA2 -0.389 3.572 3.960 0.000 0.000 0.289 357 G HA3 -0.389 3.572 3.960 0.000 0.000 0.289 357 G C 0.952 175.837 174.900 -0.025 0.000 1.169 357 G CA 0.614 45.731 45.100 0.029 0.000 0.980 357 G HN 0.546 nan 8.290 nan 0.000 0.550 358 N N 2.384 121.108 118.700 0.041 0.000 2.353 358 N HA 0.164 4.904 4.740 0.000 0.000 0.185 358 N C 1.218 176.775 175.510 0.078 0.000 1.098 358 N CA 1.066 54.155 53.050 0.065 0.000 0.872 358 N CB 0.211 38.735 38.487 0.063 0.000 0.970 358 N HN 0.823 nan 8.380 nan 0.000 0.467 359 G N 0.440 109.268 108.800 0.046 0.000 2.528 359 G HA2 0.506 4.466 3.960 0.000 0.000 0.289 359 G HA3 0.506 4.466 3.960 0.000 0.000 0.289 359 G C -0.353 174.596 174.900 0.083 0.000 1.192 359 G CA -0.277 44.705 45.100 -0.197 0.000 0.921 359 G HN -0.012 nan 8.290 nan 0.000 0.512 360 V N -3.475 116.407 119.914 -0.054 0.000 2.969 360 V HA 0.612 4.732 4.120 0.000 0.000 0.304 360 V C -1.570 174.790 176.094 0.444 0.000 1.192 360 V CA -1.562 60.966 62.300 0.380 0.000 0.962 360 V CB 1.432 33.475 31.823 0.366 0.000 1.045 360 V HN 0.758 nan 8.190 nan 0.000 0.428 361 W N 3.258 124.952 121.300 0.657 0.000 2.361 361 W HA 0.807 5.467 4.660 0.000 0.000 0.309 361 W C -0.222 176.411 176.519 0.190 0.000 1.122 361 W CA -0.395 57.294 57.345 0.572 0.000 1.208 361 W CB 1.606 31.515 29.460 0.748 0.000 1.246 361 W HN 0.532 nan 8.180 nan 0.000 0.490 362 I N 4.002 124.716 120.570 0.240 0.000 2.406 362 I HA 0.468 4.638 4.170 0.000 0.000 0.290 362 I C 0.652 176.534 176.117 -0.391 0.000 0.999 362 I CA -0.807 60.406 61.300 -0.145 0.000 1.124 362 I CB 1.406 39.302 38.000 -0.173 0.000 1.289 362 I HN 0.455 nan 8.210 nan 0.000 0.441 363 G N 5.922 114.234 108.800 -0.814 0.000 2.343 363 G HA2 0.770 4.730 3.960 0.000 0.000 0.319 363 G HA3 0.770 4.730 3.960 0.000 0.000 0.319 363 G C -0.731 173.668 174.900 -0.835 0.000 1.126 363 G CA -0.455 44.085 45.100 -0.933 0.000 0.889 363 G HN 0.792 nan 8.290 nan 0.000 0.457 364 R N -0.151 119.638 120.500 -1.185 0.000 2.728 364 R HA 0.635 4.975 4.340 0.000 0.000 0.274 364 R C -0.344 175.464 176.300 -0.819 0.000 1.030 364 R CA -0.764 54.879 56.100 -0.761 0.000 0.876 364 R CB 0.394 30.447 30.300 -0.412 0.000 1.259 364 R HN 0.584 nan 8.270 nan 0.000 0.468 365 T N -1.005 113.398 114.554 -0.251 0.000 2.828 365 T HA 0.259 4.610 4.350 0.000 0.000 0.290 365 T C 0.668 175.316 174.700 -0.087 0.000 1.019 365 T CA -0.626 61.456 62.100 -0.031 0.000 1.031 365 T CB 1.264 70.200 68.868 0.115 0.000 1.001 365 T HN 0.682 nan 8.240 nan 0.000 0.531 366 K N 0.341 120.731 120.400 -0.017 0.000 2.186 366 K HA 0.108 4.429 4.320 0.000 0.000 0.202 366 K C 1.499 178.098 176.600 -0.002 0.000 1.052 366 K CA 0.229 56.500 56.287 -0.025 0.000 0.965 366 K CB 0.027 32.527 32.500 0.000 0.000 0.746 366 K HN 0.585 nan 8.250 nan 0.000 0.457 367 S N -0.089 115.627 115.700 0.025 0.000 2.614 367 S HA 0.054 4.524 4.470 0.000 0.000 0.265 367 S C 0.791 175.420 174.600 0.048 0.000 1.303 367 S CA -0.279 57.944 58.200 0.037 0.000 1.000 367 S CB 1.085 64.318 63.200 0.055 0.000 0.935 367 S HN 0.122 nan 8.310 nan 0.000 0.551 368 T N 2.781 117.368 114.554 0.055 0.000 2.985 368 T HA 0.210 4.560 4.350 0.000 0.000 0.254 368 T C 1.109 175.858 174.700 0.082 0.000 1.021 368 T CA -0.208 61.932 62.100 0.066 0.000 0.957 368 T CB -0.069 68.838 68.868 0.064 0.000 1.047 368 T HN 0.573 nan 8.240 nan 0.000 0.511 369 N N 1.464 120.217 118.700 0.088 0.000 2.545 369 N HA 0.100 4.840 4.740 0.000 0.000 0.190 369 N C 0.836 176.435 175.510 0.147 0.000 1.043 369 N CA 0.315 53.428 53.050 0.105 0.000 0.879 369 N CB 0.436 38.975 38.487 0.087 0.000 1.210 369 N HN 0.408 nan 8.380 nan 0.000 0.437 370 S N 0.035 115.831 115.700 0.160 0.000 2.648 370 S HA 0.500 4.971 4.470 0.000 0.000 0.305 370 S C -0.092 174.658 174.600 0.251 0.000 1.094 370 S CA -0.866 57.473 58.200 0.233 0.000 0.983 370 S CB 2.087 65.465 63.200 0.297 0.000 1.101 370 S HN -0.010 nan 8.310 nan 0.000 0.514 371 R N 1.509 122.205 120.500 0.327 0.000 4.154 371 R HA 0.329 4.669 4.340 0.000 0.000 0.186 371 R C -0.539 175.995 176.300 0.389 0.000 1.750 371 R CA 0.003 56.306 56.100 0.338 0.000 1.431 371 R CB -0.445 30.065 30.300 0.349 0.000 1.383 371 R HN 0.477 nan 8.270 nan 0.000 0.788 372 S N 0.446 116.300 115.700 0.256 0.000 2.503 372 S HA 0.687 5.157 4.470 0.000 0.000 0.301 372 S C 0.363 175.041 174.600 0.131 0.000 1.087 372 S CA -0.312 57.967 58.200 0.131 0.000 1.042 372 S CB 2.026 65.200 63.200 -0.044 0.000 1.043 372 S HN 0.759 nan 8.310 nan 0.000 0.489 373 G N 1.293 110.166 108.800 0.123 0.000 2.907 373 G HA2 -0.069 3.891 3.960 0.000 0.000 0.242 373 G HA3 -0.069 3.891 3.960 0.000 0.000 0.242 373 G C -0.966 174.114 174.900 0.300 0.000 1.448 373 G CA 0.002 45.199 45.100 0.161 0.000 0.911 373 G HN 0.872 nan 8.290 nan 0.000 0.553 374 F N 0.184 120.185 119.950 0.085 0.000 2.725 374 F HA 0.601 5.128 4.527 0.000 0.000 0.309 374 F C -0.572 175.253 175.800 0.043 0.000 1.132 374 F CA 0.078 58.123 58.000 0.074 0.000 0.957 374 F CB 1.639 40.721 39.000 0.137 0.000 1.286 374 F HN 1.121 nan 8.300 nan 0.000 0.440 375 E N 3.946 123.828 120.200 -0.531 0.000 2.423 375 E HA 0.530 4.880 4.350 0.000 0.000 0.280 375 E C -2.010 174.342 176.600 -0.412 0.000 1.030 375 E CA -1.214 55.030 56.400 -0.259 0.000 0.812 375 E CB 2.204 31.803 29.700 -0.169 0.000 1.313 375 E HN 0.356 nan 8.360 nan 0.000 0.456 376 M N 2.117 121.630 119.600 -0.146 0.000 2.181 376 M HA 0.499 4.979 4.480 0.000 0.000 0.323 376 M C -0.992 175.441 176.300 0.222 0.000 1.004 376 M CA -0.546 54.727 55.300 -0.046 0.000 0.941 376 M CB 0.760 33.286 32.600 -0.124 0.000 1.579 376 M HN 0.594 nan 8.290 nan 0.000 0.427 377 I N 2.196 122.840 120.570 0.122 0.000 2.474 377 I HA 0.414 4.584 4.170 0.000 0.000 0.294 377 I C -0.859 175.241 176.117 -0.029 0.000 1.005 377 I CA -0.613 60.643 61.300 -0.074 0.000 1.113 377 I CB 2.398 40.076 38.000 -0.538 0.000 1.289 377 I HN 0.718 nan 8.210 nan 0.000 0.436 378 W N 7.146 128.144 121.300 -0.502 0.000 2.294 378 W HA 0.313 4.973 4.660 0.000 0.000 0.314 378 W C -1.207 175.107 176.519 -0.341 0.000 1.044 378 W CA -0.442 56.405 57.345 -0.831 0.000 1.284 378 W CB 1.273 29.951 29.460 -1.304 0.000 1.231 378 W HN 0.462 nan 8.180 nan 0.000 0.419 379 D N 9.595 129.529 120.400 -0.776 0.000 2.472 379 D HA 0.262 4.902 4.640 0.000 0.000 0.234 379 D C -2.260 173.402 176.300 -1.064 0.000 1.088 379 D CA -2.139 51.453 54.000 -0.680 0.000 0.882 379 D CB 1.654 42.259 40.800 -0.324 0.000 1.037 379 D HN 0.106 nan 8.370 nan 0.000 0.520 380 P HA 0.072 nan 4.420 nan 0.000 0.268 380 P C -0.077 176.973 177.300 -0.416 0.000 1.205 380 P CA -0.035 62.528 63.100 -0.895 0.000 0.771 380 P CB 0.562 31.970 31.700 -0.487 0.000 0.858 381 N N 0.779 119.330 118.700 -0.247 0.000 2.708 381 N HA -0.157 4.583 4.740 0.000 0.000 0.251 381 N C 1.093 176.556 175.510 -0.078 0.000 1.123 381 N CA 1.376 54.367 53.050 -0.098 0.000 0.739 381 N CB -1.993 36.449 38.487 -0.075 0.000 1.113 381 N HN 0.739 nan 8.380 nan 0.000 0.561 382 G N -1.320 107.407 108.800 -0.122 0.000 2.939 382 G HA2 -0.103 3.857 3.960 0.000 0.000 0.210 382 G HA3 -0.103 3.857 3.960 0.000 0.000 0.210 382 G C 0.978 175.906 174.900 0.046 0.000 1.160 382 G CA 0.255 45.310 45.100 -0.075 0.000 0.770 382 G HN 0.509 nan 8.290 nan 0.000 0.543 383 W N 2.225 123.484 121.300 -0.068 0.000 2.737 383 W HA 0.013 4.673 4.660 0.000 0.000 0.262 383 W C 1.407 177.944 176.519 0.031 0.000 1.282 383 W CA 1.670 59.002 57.345 -0.021 0.000 1.386 383 W CB 0.270 29.697 29.460 -0.055 0.000 1.099 383 W HN 0.244 nan 8.180 nan 0.000 0.621 384 T N -2.811 111.870 114.554 0.212 0.000 2.958 384 T HA 0.149 4.499 4.350 0.000 0.000 0.256 384 T C 0.191 174.937 174.700 0.076 0.000 0.983 384 T CA -0.096 62.101 62.100 0.160 0.000 0.924 384 T CB 0.503 69.492 68.868 0.200 0.000 1.136 384 T HN -0.259 nan 8.240 nan 0.000 0.506 385 E N 2.057 122.282 120.200 0.042 0.000 2.242 385 E HA 0.445 4.795 4.350 0.000 0.000 0.275 385 E C -0.850 175.745 176.600 -0.009 0.000 1.002 385 E CA -0.402 56.004 56.400 0.010 0.000 0.841 385 E CB 1.619 31.313 29.700 -0.010 0.000 1.109 385 E HN 0.033 nan 8.360 nan 0.000 0.394 386 T N 2.823 117.370 114.554 -0.011 0.000 3.145 386 T HA 0.345 4.695 4.350 0.000 0.000 0.348 386 T C -0.913 173.766 174.700 -0.035 0.000 1.299 386 T CA -0.641 61.450 62.100 -0.015 0.000 1.037 386 T CB -0.463 68.403 68.868 -0.003 0.000 1.122 386 T HN 0.426 nan 8.240 nan 0.000 0.600 387 D N -0.543 119.822 120.400 -0.060 0.000 2.886 387 D HA 0.237 4.877 4.640 0.000 0.000 0.216 387 D C 0.713 176.952 176.300 -0.102 0.000 1.256 387 D CA -0.912 53.043 54.000 -0.075 0.000 0.844 387 D CB 0.783 41.544 40.800 -0.066 0.000 1.669 387 D HN 0.083 nan 8.370 nan 0.000 0.513 388 S N 0.518 116.146 115.700 -0.119 0.000 2.660 388 S HA 0.071 4.541 4.470 0.000 0.000 0.223 388 S C 0.692 175.272 174.600 -0.033 0.000 0.963 388 S CA -0.136 57.993 58.200 -0.119 0.000 0.932 388 S CB -0.792 62.315 63.200 -0.154 0.000 0.775 388 S HN 0.662 nan 8.310 nan 0.000 0.531 389 S N 1.426 117.082 115.700 -0.074 0.000 2.562 389 S HA 0.709 5.179 4.470 0.000 0.000 0.275 389 S C -0.433 174.132 174.600 -0.059 0.000 1.281 389 S CA -0.965 57.150 58.200 -0.142 0.000 1.045 389 S CB 0.287 63.390 63.200 -0.163 0.000 0.962 389 S HN 0.573 nan 8.310 nan 0.000 0.503 390 F N -0.676 119.187 119.950 -0.145 0.000 2.662 390 F HA 0.749 5.276 4.527 0.000 0.000 0.312 390 F C 0.584 176.310 175.800 -0.123 0.000 1.113 390 F CA -1.120 56.773 58.000 -0.178 0.000 0.951 390 F CB 0.836 39.730 39.000 -0.177 0.000 1.344 390 F HN 0.429 nan 8.300 nan 0.000 0.462 391 S N 0.297 116.054 115.700 0.096 0.000 2.339 391 S HA 0.229 4.699 4.470 0.000 0.000 0.213 391 S C 0.553 175.288 174.600 0.225 0.000 1.033 391 S CA 0.724 58.981 58.200 0.095 0.000 0.950 391 S CB 0.046 63.323 63.200 0.129 0.000 0.893 391 S HN 0.416 nan 8.310 nan 0.000 0.492 395 Q N 3.766 123.742 119.800 0.294 0.000 2.333 395 Q HA 0.239 4.579 4.340 0.000 0.000 0.268 395 Q C -1.124 175.009 176.000 0.221 0.000 1.007 395 Q CA -0.747 55.232 55.803 0.294 0.000 0.810 395 Q CB 1.280 30.257 28.738 0.398 0.000 1.264 395 Q HN 0.476 nan 8.270 nan 0.000 0.452 396 D N 4.278 124.813 120.400 0.224 0.000 2.390 396 D HA 0.078 4.718 4.640 0.000 0.000 0.249 396 D C 0.375 176.863 176.300 0.313 0.000 1.144 396 D CA 0.174 54.301 54.000 0.212 0.000 0.880 396 D CB 1.348 42.258 40.800 0.182 0.000 1.182 396 D HN 0.525 nan 8.370 nan 0.000 0.451 397 I N 1.447 122.210 120.570 0.321 0.000 3.971 397 I HA 0.012 4.182 4.170 0.000 0.000 0.303 397 I C 0.117 176.543 176.117 0.514 0.000 1.233 397 I CA 0.512 62.088 61.300 0.459 0.000 1.346 397 I CB 0.714 38.932 38.000 0.362 0.000 1.273 397 I HN 0.130 nan 8.210 nan 0.000 0.448 398 V N 1.016 121.148 119.914 0.363 0.000 2.655 398 V HA 0.681 4.801 4.120 0.000 0.000 0.301 398 V C -0.124 176.058 176.094 0.147 0.000 1.082 398 V CA -1.436 61.024 62.300 0.267 0.000 0.899 398 V CB 1.315 33.331 31.823 0.321 0.000 1.014 398 V HN 0.142 nan 8.190 nan 0.000 0.429 399 A N 4.414 127.262 122.820 0.046 0.000 2.520 399 A HA 0.394 4.714 4.320 0.000 0.000 0.235 399 A C 1.296 178.873 177.584 -0.011 0.000 1.065 399 A CA 0.073 52.109 52.037 -0.003 0.000 0.764 399 A CB -0.018 18.942 19.000 -0.066 0.000 1.002 399 A HN 0.887 nan 8.150 nan 0.000 0.502 400 I N 1.426 121.983 120.570 -0.023 0.000 2.423 400 I HA -0.247 3.923 4.170 0.000 0.000 0.254 400 I C 2.292 178.332 176.117 -0.129 0.000 1.151 400 I CA 1.894 63.164 61.300 -0.049 0.000 1.421 400 I CB -0.992 36.985 38.000 -0.038 0.000 1.079 400 I HN 0.832 nan 8.210 nan 0.000 0.431 401 T N -2.988 111.484 114.554 -0.136 0.000 3.160 401 T HA 0.050 4.400 4.350 0.000 0.000 0.257 401 T C 0.524 175.049 174.700 -0.291 0.000 1.147 401 T CA 0.239 62.219 62.100 -0.200 0.000 1.064 401 T CB -0.306 68.482 68.868 -0.134 0.000 0.949 401 T HN 0.238 nan 8.240 nan 0.000 0.526 402 D N 0.198 120.456 120.400 -0.236 0.000 2.481 402 D HA 0.255 4.895 4.640 0.000 0.000 0.244 402 D C -0.871 175.339 176.300 -0.150 0.000 1.057 402 D CA -0.681 53.188 54.000 -0.217 0.000 0.848 402 D CB 1.423 42.195 40.800 -0.047 0.000 1.388 402 D HN 0.367 nan 8.370 nan 0.000 0.475 403 W N 1.732 123.084 121.300 0.086 0.000 2.210 403 W HA 0.113 4.773 4.660 0.000 0.000 0.330 403 W C 1.458 178.060 176.519 0.138 0.000 1.334 403 W CA -0.173 57.233 57.345 0.102 0.000 1.227 403 W CB 0.591 30.096 29.460 0.075 0.000 1.178 403 W HN 0.301 nan 8.180 nan 0.000 0.560 404 S N 1.899 117.860 115.700 0.435 0.000 4.302 404 S HA 0.972 5.442 4.470 0.000 0.000 0.218 404 S C 0.362 175.173 174.600 0.352 0.000 1.068 404 S CA -0.111 58.301 58.200 0.353 0.000 1.744 404 S CB 1.273 64.694 63.200 0.367 0.000 0.931 404 S HN 1.018 nan 8.310 nan 0.000 0.734 405 G N -0.349 108.667 108.800 0.360 0.000 2.470 405 G HA2 0.233 4.193 3.960 0.000 0.000 0.145 405 G HA3 0.233 4.193 3.960 0.000 0.000 0.145 405 G C -1.622 173.559 174.900 0.468 0.000 1.223 405 G CA -0.671 44.666 45.100 0.394 0.000 1.058 405 G HN 0.590 nan 8.290 nan 0.000 0.469 406 Y N 1.842 122.313 120.300 0.284 0.000 2.550 406 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 406 Y C 1.232 177.308 175.900 0.294 0.000 1.245 406 Y CA 0.192 58.492 58.100 0.333 0.000 1.462 406 Y CB 1.057 39.795 38.460 0.464 0.000 1.340 406 Y HN 0.922 nan 8.280 nan 0.000 0.604 407 S N 0.260 116.018 115.700 0.097 0.000 2.533 407 S HA 0.884 5.354 4.470 0.000 0.000 0.271 407 S C -0.589 173.490 174.600 -0.869 0.000 1.143 407 S CA -0.418 57.455 58.200 -0.545 0.000 0.891 407 S CB 1.791 64.933 63.200 -0.097 0.000 1.105 407 S HN 1.009 nan 8.310 nan 0.000 0.468 408 G N 0.708 108.323 108.800 -1.977 0.000 2.766 408 G HA2 0.752 4.712 3.960 0.000 0.000 0.288 408 G HA3 0.752 4.712 3.960 0.000 0.000 0.288 408 G C -0.745 173.516 174.900 -1.064 0.000 1.408 408 G CA -0.396 44.145 45.100 -0.931 0.000 0.852 408 G HN 1.422 nan 8.290 nan 0.000 0.487 409 S N -1.244 114.218 115.700 -0.396 0.000 2.690 409 S HA 0.898 5.369 4.470 0.000 0.000 0.291 409 S C -0.704 174.116 174.600 0.368 0.000 1.138 409 S CA -0.633 57.423 58.200 -0.239 0.000 1.013 409 S CB 1.516 64.561 63.200 -0.258 0.000 1.053 409 S HN 1.747 nan 8.310 nan 0.000 0.539 410 F N -1.493 118.619 119.950 0.270 0.000 2.703 410 F HA 0.792 5.319 4.527 0.000 0.000 0.308 410 F C -1.309 174.654 175.800 0.272 0.000 1.126 410 F CA -1.123 57.077 58.000 0.333 0.000 0.959 410 F CB 0.360 39.611 39.000 0.417 0.000 1.297 410 F HN 0.494 nan 8.300 nan 0.000 0.441 411 V N 1.786 121.901 119.914 0.335 0.000 5.546 411 V HA 0.602 4.722 4.120 0.000 0.000 0.279 411 V C 0.525 176.712 176.094 0.155 0.000 1.521 411 V CA 0.026 62.405 62.300 0.132 0.000 0.732 411 V CB 1.033 32.974 31.823 0.196 0.000 1.397 411 V HN 1.468 nan 8.190 nan 0.000 0.420 412 L N -1.317 119.947 121.223 0.068 0.000 2.198 412 L HA -0.235 4.105 4.340 0.000 0.000 0.476 412 L C 1.264 178.156 176.870 0.037 0.000 0.710 412 L CA 2.671 57.544 54.840 0.054 0.000 3.209 412 L CB -1.836 40.260 42.059 0.061 0.000 0.666 412 L HN 0.690 nan 8.230 nan 0.000 0.766 413 T N -0.519 114.053 114.554 0.030 0.000 3.044 413 T HA 0.468 4.818 4.350 0.000 0.000 0.255 413 T C 1.513 176.220 174.700 0.010 0.000 1.073 413 T CA 1.292 63.401 62.100 0.016 0.000 1.125 413 T CB 0.171 69.039 68.868 -0.001 0.000 0.908 413 T HN 1.462 nan 8.240 nan 0.000 0.480 414 G N 0.823 109.631 108.800 0.013 0.000 2.176 414 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 414 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 414 G C -0.024 174.876 174.900 0.001 0.000 0.979 414 G CA -0.193 44.913 45.100 0.009 0.000 0.641 414 G HN 0.365 nan 8.290 nan 0.000 0.530 415 L N 1.595 122.814 121.223 -0.005 0.000 2.468 415 L HA 0.483 4.823 4.340 0.000 0.000 0.254 415 L C 1.327 178.191 176.870 -0.011 0.000 1.171 415 L CA 0.345 55.177 54.840 -0.015 0.000 0.809 415 L CB 0.790 42.832 42.059 -0.029 0.000 1.155 415 L HN 0.315 nan 8.230 nan 0.000 0.473 416 D N -1.093 119.298 120.400 -0.014 0.000 2.388 416 D HA 0.106 4.746 4.640 0.000 0.000 0.221 416 D C -0.233 176.060 176.300 -0.012 0.000 1.133 416 D CA -0.194 53.800 54.000 -0.010 0.000 0.831 416 D CB -0.214 40.580 40.800 -0.009 0.000 0.962 416 D HN 0.416 nan 8.370 nan 0.000 0.502 417 c N -1.625 116.964 118.600 -0.018 0.000 3.241 417 c HA 0.647 5.218 4.570 0.000 0.000 0.312 417 c C -0.034 174.039 174.090 -0.028 0.000 1.350 417 c CA -1.371 54.945 56.329 -0.021 0.000 1.415 417 c CB 0.389 42.883 42.510 -0.027 0.000 1.770 417 c HN 0.116 nan 8.230 nan 0.000 0.466 418 I N 2.543 123.097 120.570 -0.026 0.000 2.389 418 I HA 0.198 4.368 4.170 0.000 0.000 0.295 418 I C 1.047 177.111 176.117 -0.089 0.000 1.117 418 I CA 0.346 61.629 61.300 -0.029 0.000 1.317 418 I CB 0.028 38.033 38.000 0.007 0.000 1.431 418 I HN 0.683 nan 8.210 nan 0.000 0.521 419 R N 9.821 130.257 120.500 -0.107 0.000 2.449 419 R HA 0.233 4.573 4.340 0.000 0.000 0.296 419 R C -2.444 173.696 176.300 -0.267 0.000 1.047 419 R CA -1.041 54.949 56.100 -0.184 0.000 1.018 419 R CB 0.600 30.798 30.300 -0.170 0.000 0.962 419 R HN 0.257 nan 8.270 nan 0.000 0.428 420 P HA 0.248 nan 4.420 nan 0.000 0.292 420 P C -0.899 176.160 177.300 -0.402 0.000 1.283 420 P CA -0.511 62.216 63.100 -0.621 0.000 0.835 420 P CB 1.451 32.362 31.700 -1.314 0.000 1.017 421 c N 2.579 120.953 118.600 -0.378 0.000 3.285 421 c HA 0.850 5.420 4.570 0.000 0.000 0.320 421 c C -0.531 173.393 174.090 -0.276 0.000 1.411 421 c CA -0.352 55.700 56.329 -0.462 0.000 1.429 421 c CB 1.377 43.033 42.510 -1.423 0.000 1.812 421 c HN 0.749 nan 8.230 nan 0.000 0.454 422 F N -0.528 119.266 119.950 -0.260 0.000 2.713 422 F HA 0.861 5.388 4.527 0.000 0.000 0.311 422 F C -1.597 174.355 175.800 0.253 0.000 1.141 422 F CA -1.192 56.673 58.000 -0.224 0.000 0.939 422 F CB 0.836 39.316 39.000 -0.867 0.000 1.325 422 F HN 0.851 nan 8.300 nan 0.000 0.453 423 W N 1.215 122.730 121.300 0.358 0.000 2.962 423 W HA 0.870 5.530 4.660 0.000 0.000 0.341 423 W C -2.353 174.315 176.519 0.249 0.000 1.155 423 W CA -1.585 55.907 57.345 0.246 0.000 1.165 423 W CB 1.039 30.610 29.460 0.186 0.000 1.435 423 W HN 0.548 nan 8.180 nan 0.000 0.546 424 V N 1.371 121.609 119.914 0.540 0.000 2.638 424 V HA 0.212 4.332 4.120 0.000 0.000 0.306 424 V C -0.302 176.089 176.094 0.494 0.000 1.052 424 V CA -0.798 61.689 62.300 0.311 0.000 0.885 424 V CB 1.766 33.556 31.823 -0.055 0.000 0.999 424 V HN 0.612 nan 8.190 nan 0.000 0.424 425 E N 4.805 125.334 120.200 0.548 0.000 2.167 425 E HA 0.447 4.797 4.350 0.000 0.000 0.284 425 E C -1.328 175.444 176.600 0.285 0.000 1.016 425 E CA -0.550 56.093 56.400 0.405 0.000 0.817 425 E CB 1.036 31.015 29.700 0.465 0.000 1.080 425 E HN 0.636 nan 8.360 nan 0.000 0.397 426 L N 6.955 128.311 121.223 0.221 0.000 2.272 426 L HA 0.389 4.729 4.340 0.000 0.000 0.284 426 L C -0.072 176.904 176.870 0.178 0.000 1.045 426 L CA -0.614 54.358 54.840 0.220 0.000 0.842 426 L CB 0.545 42.731 42.059 0.211 0.000 1.224 426 L HN 0.532 nan 8.230 nan 0.000 0.430 427 I N 4.305 124.979 120.570 0.172 0.000 2.352 427 I HA 0.290 4.460 4.170 0.000 0.000 0.290 427 I C 0.135 176.231 176.117 -0.034 0.000 1.036 427 I CA -0.327 61.015 61.300 0.070 0.000 1.336 427 I CB 0.463 38.486 38.000 0.039 0.000 1.407 427 I HN 0.500 nan 8.210 nan 0.000 0.497 428 R N 4.588 125.046 120.500 -0.071 0.000 2.740 428 R HA 0.826 5.166 4.340 0.000 0.000 0.282 428 R C 0.151 176.178 176.300 -0.454 0.000 0.969 428 R CA -0.629 55.334 56.100 -0.229 0.000 0.918 428 R CB 1.700 31.968 30.300 -0.052 0.000 1.175 428 R HN 0.910 nan 8.270 nan 0.000 0.464 429 G N 1.698 110.081 108.800 -0.695 0.000 2.378 429 G HA2 -0.182 3.778 3.960 0.000 0.000 0.198 429 G HA3 -0.182 3.778 3.960 0.000 0.000 0.198 429 G C -0.979 173.569 174.900 -0.585 0.000 1.223 429 G CA -0.901 43.670 45.100 -0.882 0.000 1.088 429 G HN 0.466 nan 8.290 nan 0.000 0.530 430 R N 1.456 121.679 120.500 -0.461 0.000 2.679 430 R HA 0.402 4.742 4.340 0.000 0.000 0.269 430 R C -1.038 175.110 176.300 -0.253 0.000 1.076 430 R CA -0.615 55.300 56.100 -0.309 0.000 1.160 430 R CB 0.768 30.938 30.300 -0.216 0.000 1.054 430 R HN 0.431 nan 8.270 nan 0.000 0.507 431 P HA -0.027 nan 4.420 nan 0.000 0.235 431 P C 0.055 177.224 177.300 -0.217 0.000 1.177 431 P CA 0.784 63.778 63.100 -0.178 0.000 0.785 431 P CB 0.460 32.093 31.700 -0.112 0.000 0.885 432 K N 0.412 120.613 120.400 -0.332 0.000 2.283 432 K HA 0.042 4.362 4.320 0.000 0.000 0.202 432 K C 1.018 177.421 176.600 -0.327 0.000 1.048 432 K CA 0.776 56.832 56.287 -0.386 0.000 0.948 432 K CB 0.109 32.090 32.500 -0.866 0.000 0.742 432 K HN 0.428 nan 8.250 nan 0.000 0.458 436 T N -0.441 113.939 114.554 -0.290 0.000 2.812 436 T HA 0.687 5.037 4.350 0.000 0.000 0.294 436 T C 1.010 175.553 174.700 -0.261 0.000 1.159 436 T CA -0.588 61.297 62.100 -0.358 0.000 1.008 436 T CB 1.012 69.327 68.868 -0.922 0.000 1.289 436 T HN 1.079 nan 8.240 nan 0.000 0.514 437 I N -1.929 118.582 120.570 -0.099 0.000 3.793 437 I HA 0.420 4.590 4.170 0.000 0.000 0.315 437 I C 0.240 176.408 176.117 0.084 0.000 1.275 437 I CA -0.729 60.586 61.300 0.024 0.000 1.214 437 I CB -0.092 37.981 38.000 0.121 0.000 1.018 437 I HN 0.622 nan 8.210 nan 0.000 0.439 438 W N 0.745 122.003 121.300 -0.071 0.000 3.021 438 W HA 0.747 5.407 4.660 0.000 0.000 0.337 438 W C -1.331 175.125 176.519 -0.105 0.000 1.171 438 W CA -1.086 56.214 57.345 -0.076 0.000 1.060 438 W CB 0.640 30.055 29.460 -0.075 0.000 1.472 438 W HN -0.313 nan 8.180 nan 0.000 0.594 439 T N 1.397 116.108 114.554 0.263 0.000 3.105 439 T HA 0.462 4.812 4.350 0.000 0.000 0.321 439 T C -1.211 173.654 174.700 0.274 0.000 1.135 439 T CA -0.231 61.931 62.100 0.103 0.000 1.053 439 T CB 2.089 70.947 68.868 -0.017 0.000 1.133 439 T HN 0.615 nan 8.240 nan 0.000 0.463 440 S N 1.000 116.855 115.700 0.258 0.000 2.727 440 S HA 0.917 5.388 4.470 0.000 0.000 0.278 440 S C -1.302 173.367 174.600 0.115 0.000 1.186 440 S CA -0.212 58.098 58.200 0.183 0.000 0.836 440 S CB 1.580 64.893 63.200 0.188 0.000 1.186 440 S HN 1.181 nan 8.310 nan 0.000 0.499 441 G N 0.401 109.241 108.800 0.066 0.000 2.696 441 G HA2 0.621 4.581 3.960 0.000 0.000 0.295 441 G HA3 0.621 4.581 3.960 0.000 0.000 0.295 441 G C -1.108 173.811 174.900 0.032 0.000 1.398 441 G CA -0.235 44.901 45.100 0.060 0.000 0.920 441 G HN 0.665 nan 8.290 nan 0.000 0.492 442 S N -1.216 114.522 115.700 0.064 0.000 2.748 442 S HA 0.908 5.378 4.470 0.000 0.000 0.299 442 S C 0.129 174.765 174.600 0.060 0.000 1.119 442 S CA 0.117 58.343 58.200 0.042 0.000 0.997 442 S CB 1.385 64.633 63.200 0.080 0.000 1.223 442 S HN 1.694 nan 8.310 nan 0.000 0.541 443 S N 0.144 115.874 115.700 0.050 0.000 2.565 443 S HA 0.737 5.207 4.470 0.000 0.000 0.269 443 S C -1.154 173.489 174.600 0.072 0.000 1.153 443 S CA -0.908 57.344 58.200 0.087 0.000 0.835 443 S CB 0.783 63.998 63.200 0.026 0.000 1.122 443 S HN 0.855 nan 8.310 nan 0.000 0.462 444 I N -0.902 119.739 120.570 0.117 0.000 2.969 444 I HA 0.929 5.100 4.170 0.000 0.000 0.307 444 I C -0.709 175.412 176.117 0.007 0.000 1.149 444 I CA -0.914 60.389 61.300 0.006 0.000 1.008 444 I CB 2.232 40.277 38.000 0.075 0.000 1.232 444 I HN 0.940 nan 8.210 nan 0.000 0.435 445 S N 2.170 117.703 115.700 -0.278 0.000 2.579 445 S HA 0.850 5.320 4.470 0.000 0.000 0.272 445 S C -1.356 172.832 174.600 -0.686 0.000 1.141 445 S CA -0.566 57.536 58.200 -0.164 0.000 0.843 445 S CB 1.864 65.192 63.200 0.213 0.000 1.122 445 S HN 0.588 nan 8.310 nan 0.000 0.468 446 F N -0.537 119.161 119.950 -0.420 0.000 2.643 446 F HA 0.795 5.322 4.527 0.000 0.000 0.314 446 F C -0.107 175.534 175.800 -0.266 0.000 1.096 446 F CA -0.845 56.931 58.000 -0.375 0.000 0.953 446 F CB 1.757 40.410 39.000 -0.578 0.000 1.345 446 F HN 0.846 nan 8.300 nan 0.000 0.468 447 c N 0.392 119.053 118.600 0.102 0.000 2.889 447 c HA 0.646 5.216 4.570 0.000 0.000 0.307 447 c C 1.517 175.579 174.090 -0.045 0.000 1.251 447 c CA -0.276 56.025 56.329 -0.047 0.000 1.593 447 c CB 1.306 43.643 42.510 -0.289 0.000 2.104 447 c HN 1.087 nan 8.230 nan 0.000 0.476 448 G N 0.899 109.517 108.800 -0.305 0.000 2.940 448 G HA2 0.045 4.005 3.960 0.000 0.000 0.215 448 G HA3 0.045 4.005 3.960 0.000 0.000 0.215 448 G C 0.395 174.940 174.900 -0.592 0.000 1.322 448 G CA 1.819 46.508 45.100 -0.687 0.000 0.781 448 G HN 1.467 nan 8.290 nan 0.000 0.728 449 V N -0.601 119.087 119.914 -0.377 0.000 3.501 449 V HA -0.179 3.941 4.120 0.000 0.000 0.501 449 V C 0.791 176.718 176.094 -0.277 0.000 0.682 449 V CA 0.417 62.555 62.300 -0.270 0.000 2.051 449 V CB -0.427 31.283 31.823 -0.188 0.000 2.483 449 V HN 0.768 nan 8.190 nan 0.000 0.508 450 N N 0.731 119.319 118.700 -0.187 0.000 2.439 450 N HA 0.038 4.778 4.740 0.000 0.000 0.176 450 N C 1.069 176.512 175.510 -0.112 0.000 1.029 450 N CA 0.992 53.947 53.050 -0.159 0.000 0.886 450 N CB 0.294 38.707 38.487 -0.123 0.000 1.057 450 N HN 1.006 nan 8.380 nan 0.000 0.437 451 S N 0.620 116.269 115.700 -0.084 0.000 2.611 451 S HA 0.026 4.496 4.470 0.000 0.000 0.252 451 S C 0.188 174.765 174.600 -0.038 0.000 1.369 451 S CA -0.344 57.827 58.200 -0.049 0.000 0.975 451 S CB 0.610 63.792 63.200 -0.031 0.000 0.937 451 S HN 0.103 nan 8.310 nan 0.000 0.584 452 D N -0.483 119.911 120.400 -0.010 0.000 2.387 452 D HA 0.638 5.278 4.640 0.000 0.000 0.251 452 D C 0.517 176.840 176.300 0.039 0.000 1.141 452 D CA 0.165 54.172 54.000 0.013 0.000 0.987 452 D CB 1.247 42.062 40.800 0.025 0.000 1.116 452 D HN 0.845 nan 8.370 nan 0.000 0.491 453 T N -2.663 111.936 114.554 0.075 0.000 2.591 453 T HA 0.706 5.056 4.350 0.000 0.000 0.274 453 T C -0.634 174.162 174.700 0.159 0.000 0.945 453 T CA -0.495 61.684 62.100 0.131 0.000 1.087 453 T CB 0.634 69.600 68.868 0.162 0.000 1.416 453 T HN 0.603 nan 8.240 nan 0.000 0.514 454 V N -2.443 117.612 119.914 0.235 0.000 3.000 454 V HA 0.886 5.006 4.120 0.000 0.000 0.300 454 V C -0.014 176.292 176.094 0.352 0.000 1.251 454 V CA -0.449 61.987 62.300 0.228 0.000 0.972 454 V CB 1.252 33.156 31.823 0.135 0.000 1.065 454 V HN 1.462 nan 8.190 nan 0.000 0.431 455 G N 1.463 110.445 108.800 0.304 0.000 2.507 455 G HA2 0.639 4.599 3.960 0.000 0.000 0.271 455 G HA3 0.639 4.599 3.960 0.000 0.000 0.271 455 G C -1.283 173.842 174.900 0.376 0.000 1.189 455 G CA -0.158 45.161 45.100 0.365 0.000 0.859 455 G HN 1.395 nan 8.290 nan 0.000 0.542 456 W N -1.009 120.309 121.300 0.030 0.000 2.748 456 W HA 0.523 5.183 4.660 0.000 0.000 0.436 456 W C -1.054 175.289 176.519 -0.293 0.000 1.018 456 W CA -0.856 56.294 57.345 -0.325 0.000 1.152 456 W CB 0.922 29.868 29.460 -0.857 0.000 1.471 456 W HN 0.695 nan 8.180 nan 0.000 0.594 457 S N 1.643 116.850 115.700 -0.821 0.000 2.605 457 S HA 0.609 5.079 4.470 0.000 0.000 0.308 457 S C -1.509 172.692 174.600 -0.665 0.000 1.113 457 S CA -0.422 57.477 58.200 -0.501 0.000 1.049 457 S CB 0.377 63.311 63.200 -0.444 0.000 1.001 457 S HN 0.327 nan 8.310 nan 0.000 0.480 458 W N 6.778 128.083 121.300 0.008 0.000 2.148 458 W HA 0.281 4.941 4.660 0.000 0.000 0.288 458 W C -2.580 173.989 176.519 0.083 0.000 0.920 458 W CA -1.641 55.742 57.345 0.065 0.000 1.904 458 W CB 0.836 30.449 29.460 0.255 0.000 2.083 458 W HN 0.537 nan 8.180 nan 0.000 0.398 459 P HA -0.010 nan 4.420 nan 0.000 0.275 459 P C 0.921 178.326 177.300 0.174 0.000 1.266 459 P CA 0.166 63.360 63.100 0.157 0.000 0.793 459 P CB 1.727 33.466 31.700 0.065 0.000 1.074 460 D N 0.037 120.545 120.400 0.180 0.000 2.087 460 D HA -0.188 4.452 4.640 0.000 0.000 0.192 460 D C 1.316 177.707 176.300 0.151 0.000 0.993 460 D CA 2.635 56.738 54.000 0.173 0.000 0.828 460 D CB -0.518 40.397 40.800 0.192 0.000 0.968 460 D HN 0.683 nan 8.370 nan 0.000 0.448 461 G N 0.354 109.240 108.800 0.144 0.000 2.259 461 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 461 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 461 G C 0.486 175.476 174.900 0.150 0.000 1.001 461 G CA 0.670 45.844 45.100 0.124 0.000 0.627 461 G HN 0.804 nan 8.290 nan 0.000 0.501 462 A N 0.848 123.787 122.820 0.199 0.000 2.407 462 A HA 0.585 4.905 4.320 0.000 0.000 0.248 462 A C 0.487 178.237 177.584 0.277 0.000 1.082 462 A CA 0.800 53.003 52.037 0.276 0.000 0.785 462 A CB 0.124 19.365 19.000 0.402 0.000 1.020 462 A HN 1.149 nan 8.150 nan 0.000 0.489 463 E N 2.130 122.515 120.200 0.309 0.000 2.156 463 E HA 0.613 4.964 4.350 0.000 0.000 0.279 463 E C -1.173 175.651 176.600 0.373 0.000 0.965 463 E CA -0.608 55.948 56.400 0.259 0.000 0.789 463 E CB 0.955 30.760 29.700 0.175 0.000 1.098 463 E HN 0.514 nan 8.360 nan 0.000 0.397 464 L N 3.116 124.495 121.223 0.259 0.000 2.313 464 L HA 0.591 4.931 4.340 0.000 0.000 0.268 464 L C -1.680 175.293 176.870 0.171 0.000 1.010 464 L CA -2.270 52.712 54.840 0.236 0.000 0.814 464 L CB 1.048 43.119 42.059 0.020 0.000 1.304 464 L HN 0.646 nan 8.230 nan 0.000 0.441 465 P HA 0.356 nan 4.420 nan 0.000 0.278 465 P C -1.077 176.510 177.300 0.478 0.000 1.266 465 P CA -0.403 62.832 63.100 0.225 0.000 0.807 465 P CB 0.858 32.635 31.700 0.127 0.000 1.094 466 F N -0.577 119.529 119.950 0.260 0.000 2.375 466 F HA 0.168 4.695 4.527 0.000 0.000 0.317 466 F C 2.161 178.043 175.800 0.137 0.000 1.124 466 F CA -0.930 57.195 58.000 0.209 0.000 1.050 466 F CB -0.612 38.536 39.000 0.246 0.000 1.314 466 F HN 0.235 nan 8.300 nan 0.000 0.511 467 T N 1.553 116.239 114.554 0.220 0.000 2.969 467 T HA -0.053 4.297 4.350 0.000 0.000 0.271 467 T C 0.768 175.555 174.700 0.145 0.000 1.127 467 T CA 1.030 63.197 62.100 0.112 0.000 1.102 467 T CB -0.724 68.158 68.868 0.023 0.000 0.855 467 T HN 0.366 nan 8.240 nan 0.000 0.536 468 I N 0.000 120.716 120.570 0.243 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.441 61.300 0.235 0.000 1.566 468 I CB 0.000 38.106 38.000 0.177 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494