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 2hu0_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 SNGAYGVKGF 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 0.000 176.048 176.094 -0.077 0.000 1.182 83 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 83 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 84 K N 2.890 123.263 120.400 -0.045 0.000 2.561 84 K HA 0.171 4.491 4.320 0.000 0.000 0.280 84 K C -0.222 176.371 176.600 -0.012 0.000 0.975 84 K CA -0.132 56.137 56.287 -0.031 0.000 1.024 84 K CB 0.310 32.804 32.500 -0.010 0.000 0.883 84 K HN 0.451 nan 8.250 nan 0.000 0.496 85 L N 2.848 124.073 121.223 0.004 0.000 2.410 85 L HA 0.154 4.494 4.340 0.000 0.000 0.273 85 L C -0.234 176.662 176.870 0.044 0.000 1.144 85 L CA 0.630 55.490 54.840 0.034 0.000 0.863 85 L CB 0.395 42.489 42.059 0.059 0.000 1.140 85 L HN 0.729 nan 8.230 nan 0.000 0.463 86 A N 3.359 126.204 122.820 0.041 0.000 2.292 86 A HA 0.645 4.965 4.320 0.000 0.000 0.319 86 A C 0.699 178.310 177.584 0.046 0.000 1.206 86 A CA 0.000 52.061 52.037 0.040 0.000 0.835 86 A CB 0.754 19.771 19.000 0.028 0.000 1.164 86 A HN 0.854 nan 8.150 nan 0.000 0.505 87 G N 1.034 109.864 108.800 0.051 0.000 3.959 87 G HA2 0.123 4.083 3.960 0.000 0.000 0.298 87 G HA3 0.123 4.083 3.960 0.000 0.000 0.298 87 G C 0.543 175.455 174.900 0.019 0.000 1.211 87 G CA 0.235 45.362 45.100 0.045 0.000 1.001 87 G HN 0.936 nan 8.290 nan 0.000 0.561 88 N N -0.227 118.482 118.700 0.015 0.000 2.300 88 N HA -0.062 4.678 4.740 0.000 0.000 0.179 88 N C 1.576 177.081 175.510 -0.008 0.000 1.016 88 N CA 0.521 53.572 53.050 0.002 0.000 0.876 88 N CB -0.034 38.456 38.487 0.005 0.000 0.979 88 N HN 0.264 nan 8.380 nan 0.000 0.432 89 S N -0.067 115.631 115.700 -0.004 0.000 2.626 89 S HA 0.309 4.779 4.470 0.000 0.000 0.257 89 S C 0.075 174.661 174.600 -0.023 0.000 1.288 89 S CA -0.799 57.394 58.200 -0.013 0.000 0.980 89 S CB 1.315 64.509 63.200 -0.010 0.000 0.975 89 S HN 0.129 nan 8.310 nan 0.000 0.577 90 S N 0.050 115.729 115.700 -0.034 0.000 2.621 90 S HA 0.482 4.952 4.470 0.000 0.000 0.302 90 S C -0.102 174.452 174.600 -0.078 0.000 1.093 90 S CA -0.840 57.326 58.200 -0.058 0.000 1.017 90 S CB 0.583 63.747 63.200 -0.059 0.000 1.077 90 S HN 0.617 nan 8.310 nan 0.000 0.517 91 L N 1.907 123.045 121.223 -0.142 0.000 2.578 91 L HA -0.003 4.337 4.340 0.000 0.000 0.279 91 L C 0.143 176.954 176.870 -0.098 0.000 1.227 91 L CA -0.273 54.445 54.840 -0.203 0.000 0.900 91 L CB -0.317 41.442 42.059 -0.500 0.000 1.144 91 L HN 0.705 nan 8.230 nan 0.000 0.496 92 c N 4.910 123.469 118.600 -0.068 0.000 2.657 92 c HA 0.161 4.731 4.570 0.000 0.000 0.420 92 c C -1.408 172.717 174.090 0.060 0.000 1.323 92 c CA -1.144 55.166 56.329 -0.032 0.000 1.894 92 c CB -0.517 41.932 42.510 -0.101 0.000 2.681 92 c HN 0.550 nan 8.230 nan 0.000 0.613 93 P HA 0.443 nan 4.420 nan 0.000 0.275 93 P C -0.700 176.464 177.300 -0.228 0.000 1.227 93 P CA 0.344 63.411 63.100 -0.055 0.000 0.781 93 P CB 0.620 32.286 31.700 -0.056 0.000 0.906 94 I N -1.261 119.069 120.570 -0.400 0.000 3.095 94 I HA 0.483 4.653 4.170 0.000 0.000 0.310 94 I C -0.003 175.859 176.117 -0.426 0.000 1.196 94 I CA -1.018 59.992 61.300 -0.485 0.000 0.985 94 I CB 2.227 39.749 38.000 -0.797 0.000 1.250 94 I HN 0.001 nan 8.210 nan 0.000 0.446 95 N N 1.442 119.924 118.700 -0.364 0.000 2.460 95 N HA 0.348 5.088 4.740 0.000 0.000 0.193 95 N C 0.350 175.787 175.510 -0.121 0.000 1.080 95 N CA 0.666 53.603 53.050 -0.189 0.000 0.869 95 N CB 1.539 39.954 38.487 -0.120 0.000 1.201 95 N HN 0.911 nan 8.380 nan 0.000 0.457 96 G N -0.757 107.809 108.800 -0.390 0.000 2.706 96 G HA2 0.527 4.487 3.960 0.000 0.000 0.307 96 G HA3 0.527 4.487 3.960 0.000 0.000 0.307 96 G C -2.077 172.375 174.900 -0.746 0.000 1.307 96 G CA -0.687 44.200 45.100 -0.355 0.000 0.790 96 G HN 0.054 nan 8.290 nan 0.000 0.503 97 W N -0.173 121.097 121.300 -0.049 0.000 2.785 97 W HA 0.728 5.388 4.660 0.000 0.000 0.333 97 W C 0.107 176.706 176.519 0.133 0.000 1.062 97 W CA -0.608 56.743 57.345 0.010 0.000 1.233 97 W CB 2.420 31.930 29.460 0.084 0.000 1.413 97 W HN 0.735 nan 8.180 nan 0.000 0.489 98 A N 1.831 124.842 122.820 0.318 0.000 2.325 98 A HA 0.770 5.090 4.320 0.000 0.000 0.333 98 A C -0.394 177.303 177.584 0.188 0.000 1.155 98 A CA -0.888 51.292 52.037 0.237 0.000 0.814 98 A CB 0.589 19.646 19.000 0.095 0.000 1.206 98 A HN 0.758 nan 8.150 nan 0.000 0.482 99 V N 0.738 120.609 119.914 -0.072 0.000 2.493 99 V HA 0.075 4.195 4.120 0.000 0.000 0.292 99 V C 0.589 176.493 176.094 -0.318 0.000 1.016 99 V CA 0.401 62.321 62.300 -0.634 0.000 1.097 99 V CB -0.707 30.689 31.823 -0.712 0.000 0.947 99 V HN 0.922 nan 8.190 nan 0.000 0.479 100 Y N 3.794 123.773 120.300 -0.535 0.000 2.472 100 Y HA 0.334 4.884 4.550 0.000 0.000 0.288 100 Y C 1.411 177.164 175.900 -0.245 0.000 1.154 100 Y CA 0.724 58.668 58.100 -0.260 0.000 1.238 100 Y CB 0.583 38.967 38.460 -0.126 0.000 1.287 100 Y HN 0.881 nan 8.280 nan 0.000 0.524 101 S N 0.078 115.583 115.700 -0.325 0.000 2.618 101 S HA 0.601 5.071 4.470 0.000 0.000 0.277 101 S C -1.393 173.051 174.600 -0.260 0.000 1.138 101 S CA -0.869 57.147 58.200 -0.306 0.000 0.844 101 S CB 2.692 65.736 63.200 -0.261 0.000 1.127 101 S HN 0.170 nan 8.310 nan 0.000 0.474 102 K N 0.858 121.158 120.400 -0.167 0.000 2.635 102 K HA 0.219 4.539 4.320 0.000 0.000 0.266 102 K C -0.797 175.769 176.600 -0.058 0.000 1.033 102 K CA -0.353 55.884 56.287 -0.084 0.000 0.919 102 K CB 1.111 33.594 32.500 -0.028 0.000 1.289 102 K HN 0.785 nan 8.250 nan 0.000 0.463 103 D N 2.784 123.153 120.400 -0.053 0.000 2.289 103 D HA -0.098 4.542 4.640 0.000 0.000 0.207 103 D C 0.028 176.307 176.300 -0.034 0.000 0.966 103 D CA 0.512 54.474 54.000 -0.063 0.000 0.868 103 D CB -0.263 40.479 40.800 -0.098 0.000 0.943 103 D HN 0.773 nan 8.370 nan 0.000 0.514 104 N N -0.570 118.132 118.700 0.003 0.000 2.678 104 N HA -0.281 4.459 4.740 0.000 0.000 0.249 104 N C 0.884 176.403 175.510 0.015 0.000 1.119 104 N CA 0.703 53.771 53.050 0.030 0.000 0.718 104 N CB -0.994 37.512 38.487 0.031 0.000 1.060 104 N HN 0.401 nan 8.380 nan 0.000 0.552 105 S N -0.171 115.520 115.700 -0.015 0.000 2.365 105 S HA -0.202 4.268 4.470 0.000 0.000 0.225 105 S C 1.599 176.196 174.600 -0.004 0.000 1.039 105 S CA 1.429 59.603 58.200 -0.043 0.000 1.033 105 S CB -0.337 62.800 63.200 -0.105 0.000 0.887 105 S HN 0.464 nan 8.310 nan 0.000 0.447 106 I N 1.578 122.173 120.570 0.042 0.000 2.394 106 I HA -0.125 4.045 4.170 0.000 0.000 0.251 106 I C 3.045 179.297 176.117 0.224 0.000 1.136 106 I CA 1.078 62.443 61.300 0.109 0.000 1.425 106 I CB -0.322 37.757 38.000 0.133 0.000 1.079 106 I HN 0.239 nan 8.210 nan 0.000 0.425 107 R N 0.784 121.380 120.500 0.160 0.000 2.066 107 R HA -0.091 4.250 4.340 0.000 0.000 0.232 107 R C 2.336 178.674 176.300 0.063 0.000 1.131 107 R CA 1.390 57.575 56.100 0.143 0.000 0.955 107 R CB -0.229 30.129 30.300 0.096 0.000 0.851 107 R HN 0.314 nan 8.270 nan 0.000 0.432 108 I N -0.280 120.306 120.570 0.027 0.000 2.252 108 I HA -0.150 4.020 4.170 0.000 0.000 0.245 108 I C 2.321 178.413 176.117 -0.042 0.000 1.102 108 I CA 1.424 62.713 61.300 -0.018 0.000 1.385 108 I CB -0.630 37.351 38.000 -0.032 0.000 1.064 108 I HN 0.330 nan 8.210 nan 0.000 0.414 109 G N -0.300 108.486 108.800 -0.023 0.000 2.625 109 G HA2 -0.219 3.741 3.960 0.000 0.000 0.214 109 G HA3 -0.219 3.741 3.960 0.000 0.000 0.214 109 G C 1.664 176.528 174.900 -0.060 0.000 1.132 109 G CA 0.843 45.914 45.100 -0.048 0.000 0.782 109 G HN 0.361 nan 8.290 nan 0.000 0.538 110 S N -0.168 115.448 115.700 -0.141 0.000 2.383 110 S HA -0.129 4.341 4.470 0.000 0.000 0.229 110 S C 2.103 176.526 174.600 -0.295 0.000 1.030 110 S CA 2.128 60.029 58.200 -0.497 0.000 1.002 110 S CB -0.136 62.717 63.200 -0.577 0.000 0.829 110 S HN 0.599 nan 8.310 nan 0.000 0.467 111 K N -0.859 119.435 120.400 -0.178 0.000 2.462 111 K HA 0.256 4.576 4.320 0.000 0.000 0.201 111 K C 1.013 177.554 176.600 -0.098 0.000 1.268 111 K CA 0.467 56.676 56.287 -0.130 0.000 0.933 111 K CB 0.028 32.465 32.500 -0.106 0.000 1.162 111 K HN 0.312 nan 8.250 nan 0.000 0.527 112 G N 0.854 109.599 108.800 -0.091 0.000 2.634 112 G HA2 0.079 4.039 3.960 0.000 0.000 0.255 112 G HA3 0.079 4.039 3.960 0.000 0.000 0.255 112 G C -0.845 173.981 174.900 -0.122 0.000 1.205 112 G CA -0.428 44.624 45.100 -0.081 0.000 0.884 112 G HN 0.249 nan 8.290 nan 0.000 0.549 113 D N 0.579 120.888 120.400 -0.152 0.000 2.522 113 D HA 0.273 4.913 4.640 0.000 0.000 0.218 113 D C -0.055 175.983 176.300 -0.436 0.000 1.149 113 D CA 0.087 53.912 54.000 -0.291 0.000 0.981 113 D CB 1.071 41.664 40.800 -0.346 0.000 1.041 113 D HN -0.024 nan 8.370 nan 0.000 0.518 114 V N 2.008 121.723 119.914 -0.332 0.000 2.483 114 V HA 0.327 4.447 4.120 0.000 0.000 0.295 114 V C 0.438 176.352 176.094 -0.302 0.000 1.035 114 V CA -0.863 61.243 62.300 -0.322 0.000 0.896 114 V CB 1.188 32.894 31.823 -0.194 0.000 0.986 114 V HN 0.250 nan 8.190 nan 0.000 0.447 115 F N 2.724 122.547 119.950 -0.212 0.000 2.506 115 F HA 0.251 4.778 4.527 0.000 0.000 0.351 115 F C 0.593 176.283 175.800 -0.184 0.000 1.136 115 F CA 0.104 58.003 58.000 -0.169 0.000 1.298 115 F CB 1.173 40.092 39.000 -0.134 0.000 1.145 115 F HN 0.353 nan 8.300 nan 0.000 0.593 116 V N 6.784 126.769 119.914 0.120 0.000 2.488 116 V HA 0.533 4.653 4.120 0.000 0.000 0.277 116 V C -0.342 175.784 176.094 0.054 0.000 1.046 116 V CA -0.277 62.042 62.300 0.031 0.000 0.986 116 V CB 0.272 32.118 31.823 0.038 0.000 0.989 116 V HN 0.628 nan 8.190 nan 0.000 0.475 117 I N 4.758 125.327 120.570 -0.002 0.000 3.074 117 I HA 0.813 4.983 4.170 0.000 0.000 0.310 117 I C -0.922 175.201 176.117 0.010 0.000 1.153 117 I CA -1.216 60.078 61.300 -0.011 0.000 0.993 117 I CB 2.451 40.343 38.000 -0.181 0.000 1.237 117 I HN 0.463 nan 8.210 nan 0.000 0.443 118 R N 1.964 122.489 120.500 0.042 0.000 2.837 118 R HA 0.327 4.668 4.340 0.000 0.000 0.271 118 R C -0.992 175.348 176.300 0.067 0.000 0.993 118 R CA -0.453 55.662 56.100 0.025 0.000 0.931 118 R CB 1.557 31.862 30.300 0.008 0.000 1.206 118 R HN 0.947 nan 8.270 nan 0.000 0.474 119 E N 0.100 120.340 120.200 0.067 0.000 2.246 119 E HA -0.139 4.211 4.350 0.000 0.000 0.173 119 E C -2.018 174.614 176.600 0.054 0.000 1.532 119 E CA 0.128 56.637 56.400 0.181 0.000 0.672 119 E CB -1.135 28.775 29.700 0.350 0.000 1.078 119 E HN 0.261 nan 8.360 nan 0.000 0.338 120 P HA 0.064 nan 4.420 nan 0.000 0.219 120 P C -0.240 176.591 177.300 -0.781 0.000 1.832 120 P CA -0.438 62.479 63.100 -0.305 0.000 1.014 120 P CB -0.876 30.681 31.700 -0.237 0.000 1.939 121 F N 0.814 120.246 119.950 -0.863 0.000 2.506 121 F HA 0.365 4.892 4.527 0.000 0.000 0.351 121 F C 0.153 175.593 175.800 -0.599 0.000 1.136 121 F CA -0.989 56.244 58.000 -1.279 0.000 1.298 121 F CB 0.041 38.781 39.000 -0.432 0.000 1.145 121 F HN -0.061 nan 8.300 nan 0.000 0.593 122 I N 2.395 122.674 120.570 -0.484 0.000 2.577 122 I HA 0.431 4.601 4.170 0.000 0.000 0.300 122 I C 0.095 176.259 176.117 0.078 0.000 0.990 122 I CA -0.491 60.619 61.300 -0.317 0.000 1.283 122 I CB 1.692 39.219 38.000 -0.788 0.000 1.411 122 I HN 0.815 nan 8.210 nan 0.000 0.515 123 S N 3.706 119.526 115.700 0.201 0.000 2.537 123 S HA 0.583 5.053 4.470 0.000 0.000 0.271 123 S C -1.214 173.724 174.600 0.564 0.000 1.148 123 S CA -0.558 57.917 58.200 0.459 0.000 0.868 123 S CB 1.108 64.631 63.200 0.539 0.000 1.115 123 S HN 0.679 nan 8.310 nan 0.000 0.461 124 c N 2.640 121.554 118.600 0.523 0.000 2.562 124 c HA 0.969 5.539 4.570 0.000 0.000 0.332 124 c C 0.847 175.060 174.090 0.205 0.000 1.201 124 c CA -0.537 56.036 56.329 0.407 0.000 1.803 124 c CB 1.183 43.877 42.510 0.306 0.000 2.328 124 c HN 1.002 nan 8.230 nan 0.000 0.500 125 S N 0.054 115.755 115.700 0.002 0.000 2.795 125 S HA 0.404 4.875 4.470 0.000 0.000 0.308 125 S C 0.488 174.993 174.600 -0.157 0.000 1.098 125 S CA -0.248 57.678 58.200 -0.457 0.000 0.934 125 S CB 0.255 62.827 63.200 -1.047 0.000 1.300 125 S HN 0.928 nan 8.310 nan 0.000 0.566 126 H N 0.160 119.028 119.070 -0.337 0.000 2.555 126 H HA 0.448 5.004 4.556 0.000 0.000 0.283 126 H C 0.663 175.938 175.328 -0.089 0.000 1.037 126 H CA 0.045 56.015 56.048 -0.129 0.000 1.169 126 H CB -0.559 29.157 29.762 -0.076 0.000 1.375 126 H HN 0.506 nan 8.280 nan 0.000 0.582 127 L N -0.538 120.459 121.223 -0.376 0.000 2.877 127 L HA 0.209 4.550 4.340 0.000 0.000 0.275 127 L C 0.018 176.822 176.870 -0.110 0.000 1.027 127 L CA 0.113 54.771 54.840 -0.303 0.000 1.135 127 L CB 0.731 42.522 42.059 -0.448 0.000 2.080 127 L HN 0.225 nan 8.230 nan 0.000 0.560 128 E N -1.034 119.137 120.200 -0.049 0.000 2.449 128 E HA 0.512 4.862 4.350 0.000 0.000 0.278 128 E C -1.567 175.117 176.600 0.140 0.000 0.992 128 E CA -0.836 55.592 56.400 0.047 0.000 0.807 128 E CB 2.240 31.965 29.700 0.043 0.000 1.350 128 E HN -0.122 nan 8.360 nan 0.000 0.462 129 c N 0.570 119.257 118.600 0.146 0.000 2.456 129 c HA 0.680 5.250 4.570 0.000 0.000 0.325 129 c C -0.264 173.873 174.090 0.079 0.000 1.217 129 c CA -0.429 56.006 56.329 0.178 0.000 1.687 129 c CB 0.644 43.273 42.510 0.200 0.000 2.270 129 c HN 0.621 nan 8.230 nan 0.000 0.499 130 R N 0.623 121.156 120.500 0.056 0.000 2.888 130 R HA 0.677 5.017 4.340 0.000 0.000 0.266 130 R C -1.108 175.039 176.300 -0.254 0.000 1.020 130 R CA -0.537 55.451 56.100 -0.186 0.000 0.963 130 R CB 1.960 31.994 30.300 -0.443 0.000 1.197 130 R HN 0.624 nan 8.270 nan 0.000 0.481 131 T N 2.135 116.464 114.554 -0.375 0.000 2.788 131 T HA 0.430 4.780 4.350 0.000 0.000 0.296 131 T C -0.798 173.618 174.700 -0.474 0.000 1.009 131 T CA -0.379 61.520 62.100 -0.334 0.000 0.949 131 T CB 0.141 68.881 68.868 -0.213 0.000 0.946 131 T HN 0.160 nan 8.240 nan 0.000 0.453 132 F N 3.636 123.116 119.950 -0.783 0.000 2.378 132 F HA 0.793 5.320 4.527 0.000 0.000 0.325 132 F C 0.155 175.500 175.800 -0.757 0.000 1.097 132 F CA -1.082 56.317 58.000 -1.003 0.000 1.079 132 F CB 0.837 39.005 39.000 -1.385 0.000 1.240 132 F HN 0.593 nan 8.300 nan 0.000 0.519 133 F N -1.348 118.364 119.950 -0.397 0.000 2.842 133 F HA 0.639 5.167 4.527 0.000 0.000 0.319 133 F C -2.375 173.319 175.800 -0.178 0.000 1.159 133 F CA -1.718 56.121 58.000 -0.268 0.000 0.902 133 F CB 0.801 39.641 39.000 -0.267 0.000 1.311 133 F HN 0.205 nan 8.300 nan 0.000 0.453 134 L N 1.848 123.167 121.223 0.160 0.000 2.317 134 L HA 0.810 5.151 4.340 0.000 0.000 0.281 134 L C -0.337 176.611 176.870 0.130 0.000 1.024 134 L CA -0.734 54.153 54.840 0.078 0.000 0.810 134 L CB 2.250 44.374 42.059 0.110 0.000 1.240 134 L HN 0.934 nan 8.230 nan 0.000 0.427 135 T N -2.035 112.536 114.554 0.028 0.000 2.876 135 T HA 0.254 4.604 4.350 0.000 0.000 0.289 135 T C 0.293 175.018 174.700 0.042 0.000 1.014 135 T CA -0.842 61.257 62.100 -0.002 0.000 0.986 135 T CB 2.169 70.860 68.868 -0.295 0.000 1.021 135 T HN 0.411 nan 8.240 nan 0.000 0.458 136 Q N 1.074 120.931 119.800 0.095 0.000 2.488 136 Q HA 0.138 4.478 4.340 0.000 0.000 0.211 136 Q C 1.481 177.568 176.000 0.146 0.000 0.967 136 Q CA 1.225 57.112 55.803 0.139 0.000 0.926 136 Q CB -0.229 28.595 28.738 0.142 0.000 0.992 136 Q HN 1.330 nan 8.270 nan 0.000 0.506 137 G N 0.277 109.150 108.800 0.121 0.000 2.248 137 G HA2 -0.133 3.827 3.960 0.000 0.000 0.252 137 G HA3 -0.133 3.827 3.960 0.000 0.000 0.252 137 G C -0.083 174.907 174.900 0.149 0.000 1.085 137 G CA 0.288 45.475 45.100 0.145 0.000 0.845 137 G HN 0.578 nan 8.290 nan 0.000 0.494 138 A N -0.841 122.108 122.820 0.214 0.000 2.566 138 A HA 0.945 5.265 4.320 0.000 0.000 0.292 138 A C -0.328 177.343 177.584 0.145 0.000 1.112 138 A CA -0.817 51.310 52.037 0.150 0.000 0.707 138 A CB 1.373 20.461 19.000 0.146 0.000 1.302 138 A HN 0.870 nan 8.150 nan 0.000 0.409 139 L N 0.517 121.746 121.223 0.009 0.000 2.322 139 L HA 0.519 4.859 4.340 0.000 0.000 0.269 139 L C -0.418 176.372 176.870 -0.133 0.000 1.012 139 L CA -0.830 53.949 54.840 -0.102 0.000 0.815 139 L CB 1.402 43.348 42.059 -0.188 0.000 1.295 139 L HN 0.626 nan 8.230 nan 0.000 0.438 140 L N 2.023 123.122 121.223 -0.206 0.000 2.483 140 L HA 0.059 4.399 4.340 0.000 0.000 0.276 140 L C 0.906 177.637 176.870 -0.233 0.000 1.213 140 L CA 0.166 54.803 54.840 -0.339 0.000 0.843 140 L CB -0.066 41.808 42.059 -0.308 0.000 1.107 140 L HN 0.739 nan 8.230 nan 0.000 0.487 141 N N 0.920 119.453 118.700 -0.278 0.000 2.741 141 N HA -0.202 4.538 4.740 0.000 0.000 0.250 141 N C -0.689 174.778 175.510 -0.072 0.000 1.115 141 N CA 1.105 54.094 53.050 -0.101 0.000 0.724 141 N CB -0.720 37.737 38.487 -0.050 0.000 1.090 141 N HN 0.793 nan 8.380 nan 0.000 0.558 142 D N -0.372 119.983 120.400 -0.075 0.000 2.575 142 D HA 0.285 4.925 4.640 0.000 0.000 0.236 142 D C 1.292 177.577 176.300 -0.024 0.000 1.075 142 D CA -0.511 53.475 54.000 -0.023 0.000 0.860 142 D CB 1.034 41.843 40.800 0.016 0.000 1.475 142 D HN 0.113 nan 8.370 nan 0.000 0.474 143 K N 1.605 121.962 120.400 -0.070 0.000 2.173 143 K HA -0.261 4.059 4.320 0.000 0.000 0.207 143 K C 0.919 177.403 176.600 -0.194 0.000 1.046 143 K CA 1.339 57.535 56.287 -0.152 0.000 0.929 143 K CB -0.346 32.007 32.500 -0.246 0.000 0.720 143 K HN 0.504 nan 8.250 nan 0.000 0.453 144 H N 1.125 120.196 119.070 0.002 0.000 2.561 144 H HA 0.014 4.570 4.556 0.000 0.000 0.278 144 H C 1.441 176.785 175.328 0.028 0.000 1.014 144 H CA 1.313 57.365 56.048 0.006 0.000 1.211 144 H CB 0.104 29.859 29.762 -0.011 0.000 1.365 144 H HN 0.504 nan 8.280 nan 0.000 0.594 145 S N 0.134 115.892 115.700 0.098 0.000 2.671 145 S HA -0.056 4.414 4.470 0.000 0.000 0.220 145 S C 1.642 176.334 174.600 0.154 0.000 0.951 145 S CA -0.220 58.046 58.200 0.109 0.000 0.932 145 S CB -0.004 63.206 63.200 0.016 0.000 0.777 145 S HN 0.241 nan 8.310 nan 0.000 0.508 146 N N 2.502 121.264 118.700 0.104 0.000 2.242 146 N HA -0.166 4.574 4.740 0.000 0.000 0.191 146 N C 1.683 177.249 175.510 0.094 0.000 1.005 146 N CA 1.489 54.593 53.050 0.089 0.000 0.877 146 N CB -1.055 37.453 38.487 0.036 0.000 0.983 146 N HN 0.740 nan 8.380 nan 0.000 0.439 147 G N -1.145 107.718 108.800 0.105 0.000 2.249 147 G HA2 -0.413 3.547 3.960 0.000 0.000 0.269 147 G HA3 -0.413 3.547 3.960 0.000 0.000 0.269 147 G C 1.112 176.044 174.900 0.053 0.000 0.979 147 G CA 1.838 46.994 45.100 0.092 0.000 0.644 147 G HN 0.586 nan 8.290 nan 0.000 0.546 148 T N -1.177 113.403 114.554 0.042 0.000 3.007 148 T HA 0.244 4.594 4.350 0.000 0.000 0.270 148 T C 1.368 176.083 174.700 0.025 0.000 1.107 148 T CA 0.744 62.857 62.100 0.022 0.000 1.118 148 T CB -0.202 68.675 68.868 0.015 0.000 0.889 148 T HN 0.877 nan 8.240 nan 0.000 0.506 149 V N 3.132 123.074 119.914 0.046 0.000 2.843 149 V HA 0.006 4.126 4.120 0.000 0.000 0.305 149 V C 0.732 176.840 176.094 0.024 0.000 1.120 149 V CA -0.759 61.572 62.300 0.052 0.000 1.254 149 V CB -0.468 31.414 31.823 0.098 0.000 0.901 149 V HN 0.671 nan 8.190 nan 0.000 0.503 150 K N 3.594 123.994 120.400 -0.000 0.000 2.543 150 K HA -0.046 4.275 4.320 0.000 0.000 0.279 150 K C 0.526 177.102 176.600 -0.040 0.000 1.001 150 K CA 0.184 56.447 56.287 -0.040 0.000 1.088 150 K CB 0.125 32.577 32.500 -0.079 0.000 0.863 150 K HN 0.579 nan 8.250 nan 0.000 0.488 151 D N 2.408 122.780 120.400 -0.047 0.000 2.172 151 D HA -0.188 4.452 4.640 0.000 0.000 0.196 151 D C 0.304 176.569 176.300 -0.059 0.000 0.999 151 D CA 1.531 55.516 54.000 -0.024 0.000 0.856 151 D CB 0.107 40.895 40.800 -0.021 0.000 0.934 151 D HN 0.516 nan 8.370 nan 0.000 0.453 152 R N 1.272 121.629 120.500 -0.239 0.000 3.956 152 R HA 0.162 4.502 4.340 0.000 0.000 0.237 152 R C 0.185 176.285 176.300 -0.332 0.000 1.552 152 R CA -0.255 55.523 56.100 -0.536 0.000 1.529 152 R CB 0.628 30.151 30.300 -1.294 0.000 1.376 152 R HN 0.052 nan 8.270 nan 0.000 0.733 153 S N -0.000 115.670 115.700 -0.050 0.000 2.693 153 S HA 0.394 4.864 4.470 0.000 0.000 0.276 153 S C -1.556 173.044 174.600 0.000 0.000 1.192 153 S CA -1.252 56.924 58.200 -0.040 0.000 0.994 153 S CB 1.417 64.621 63.200 0.008 0.000 1.012 153 S HN 0.139 nan 8.310 nan 0.000 0.550 154 P HA 0.087 nan 4.420 nan 0.000 0.245 154 P C 0.119 177.288 177.300 -0.219 0.000 1.212 154 P CA 0.850 63.838 63.100 -0.185 0.000 0.774 154 P CB -0.424 31.140 31.700 -0.227 0.000 0.999 155 H N -1.802 117.334 119.070 0.110 0.000 2.551 155 H HA 0.243 4.799 4.556 0.000 0.000 0.271 155 H C 0.809 176.191 175.328 0.091 0.000 0.984 155 H CA -0.466 55.635 56.048 0.088 0.000 1.164 155 H CB 0.063 29.868 29.762 0.071 0.000 1.437 155 H HN -0.104 nan 8.280 nan 0.000 0.550 156 R N 2.431 123.037 120.500 0.175 0.000 2.370 156 R HA 0.127 4.467 4.340 0.000 0.000 0.309 156 R C -0.299 176.055 176.300 0.090 0.000 1.059 156 R CA 0.122 56.311 56.100 0.149 0.000 0.981 156 R CB 0.206 30.637 30.300 0.219 0.000 0.972 156 R HN 0.306 nan 8.270 nan 0.000 0.437 157 T N 1.468 116.035 114.554 0.021 0.000 2.906 157 T HA 0.465 4.815 4.350 0.000 0.000 0.295 157 T C -0.991 173.580 174.700 -0.215 0.000 1.061 157 T CA -1.045 61.021 62.100 -0.056 0.000 1.000 157 T CB 1.271 70.165 68.868 0.044 0.000 1.103 157 T HN 0.359 nan 8.240 nan 0.000 0.486 158 L N 2.771 123.787 121.223 -0.344 0.000 2.276 158 L HA 0.759 5.099 4.340 0.000 0.000 0.286 158 L C -0.706 175.748 176.870 -0.693 0.000 1.061 158 L CA -0.236 54.344 54.840 -0.433 0.000 0.807 158 L CB 0.418 42.302 42.059 -0.292 0.000 1.177 158 L HN 0.827 nan 8.230 nan 0.000 0.429 159 M N 3.464 122.528 119.600 -0.894 0.000 2.618 159 M HA 0.585 5.065 4.480 0.000 0.000 0.281 159 M C -0.804 174.630 176.300 -1.443 0.000 1.267 159 M CA -0.656 54.006 55.300 -1.065 0.000 0.845 159 M CB 2.645 34.658 32.600 -0.979 0.000 1.732 159 M HN 0.715 nan 8.290 nan 0.000 0.461 160 S N 0.317 115.373 115.700 -1.072 0.000 2.564 160 S HA 0.914 5.384 4.470 0.000 0.000 0.274 160 S C -0.874 173.425 174.600 -0.502 0.000 1.124 160 S CA -0.763 56.818 58.200 -1.032 0.000 0.869 160 S CB 1.920 64.141 63.200 -1.632 0.000 1.105 160 S HN 1.098 nan 8.310 nan 0.000 0.472 161 C N -1.052 118.053 119.300 -0.325 0.000 3.291 161 C HA 0.860 5.320 4.460 0.000 0.000 0.316 161 C C -3.062 171.803 174.990 -0.209 0.000 1.391 161 C CA -2.051 56.861 59.018 -0.176 0.000 1.394 161 C CB 1.039 28.778 27.740 -0.001 0.000 1.744 161 C HN 0.743 nan 8.230 nan 0.000 0.461 162 P HA 0.176 nan 4.420 nan 0.000 0.268 162 P C 0.107 177.330 177.300 -0.128 0.000 1.204 162 P CA 0.633 63.657 63.100 -0.128 0.000 0.768 162 P CB 0.454 32.101 31.700 -0.089 0.000 0.842 163 V N 3.225 123.061 119.914 -0.130 0.000 2.752 163 V HA 0.077 4.198 4.120 0.000 0.000 0.306 163 V C 1.955 177.958 176.094 -0.152 0.000 1.099 163 V CA 2.076 64.290 62.300 -0.143 0.000 1.240 163 V CB -0.746 31.004 31.823 -0.121 0.000 0.887 163 V HN 1.082 nan 8.190 nan 0.000 0.499 164 G N 3.244 111.953 108.800 -0.152 0.000 2.205 164 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 164 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 164 G C 0.089 174.922 174.900 -0.113 0.000 0.980 164 G CA 0.366 45.380 45.100 -0.143 0.000 0.632 164 G HN 0.698 nan 8.290 nan 0.000 0.533 165 E N 0.458 120.592 120.200 -0.109 0.000 2.248 165 E HA 0.630 4.980 4.350 0.000 0.000 0.272 165 E C 0.580 177.117 176.600 -0.105 0.000 1.008 165 E CA -0.174 56.172 56.400 -0.091 0.000 0.856 165 E CB 1.291 30.945 29.700 -0.077 0.000 1.120 165 E HN 0.597 nan 8.360 nan 0.000 0.397 166 A N 3.973 126.735 122.820 -0.097 0.000 2.454 166 A HA 0.245 4.565 4.320 0.000 0.000 0.260 166 A C -2.146 175.350 177.584 -0.147 0.000 1.106 166 A CA -1.239 50.723 52.037 -0.124 0.000 0.780 166 A CB -0.149 18.788 19.000 -0.104 0.000 1.044 166 A HN 0.315 nan 8.150 nan 0.000 0.498 167 P HA 0.117 nan 4.420 nan 0.000 0.276 167 P C 0.135 177.396 177.300 -0.064 0.000 1.264 167 P CA 0.364 63.341 63.100 -0.205 0.000 0.769 167 P CB 1.336 32.536 31.700 -0.833 0.000 0.840 168 S N 3.336 119.022 115.700 -0.023 0.000 3.881 168 S HA 0.135 4.605 4.470 0.000 0.000 0.189 168 S C 1.014 175.420 174.600 -0.324 0.000 1.135 168 S CA -0.148 57.832 58.200 -0.367 0.000 1.435 168 S CB -0.656 62.300 63.200 -0.406 0.000 1.506 168 S HN 0.360 nan 8.310 nan 0.000 0.814 169 Y N 3.070 123.343 120.300 -0.044 0.000 4.758 169 Y HA -0.302 4.248 4.550 0.000 0.000 0.235 169 Y C 1.391 177.285 175.900 -0.010 0.000 0.956 169 Y CA 1.248 59.331 58.100 -0.029 0.000 2.043 169 Y CB -1.522 36.904 38.460 -0.057 0.000 1.508 169 Y HN 0.790 nan 8.280 nan 0.000 0.525 170 N N -1.443 117.321 118.700 0.106 0.000 2.143 170 N HA 0.088 4.829 4.740 0.000 0.000 0.222 170 N C -0.670 174.872 175.510 0.053 0.000 1.264 170 N CA 0.189 53.276 53.050 0.062 0.000 0.897 170 N CB 0.393 38.896 38.487 0.027 0.000 1.092 170 N HN 0.019 nan 8.380 nan 0.000 0.516 171 S N 1.008 116.774 115.700 0.110 0.000 2.442 171 S HA 0.319 4.789 4.470 0.000 0.000 0.297 171 S C -0.227 174.399 174.600 0.043 0.000 1.131 171 S CA -0.761 57.504 58.200 0.110 0.000 1.092 171 S CB 2.071 65.469 63.200 0.329 0.000 0.998 171 S HN 0.265 nan 8.310 nan 0.000 0.478 172 R N 2.351 122.801 120.500 -0.083 0.000 2.441 172 R HA 0.279 4.619 4.340 0.000 0.000 0.284 172 R C -0.810 175.405 176.300 -0.141 0.000 1.070 172 R CA -0.389 55.652 56.100 -0.098 0.000 1.047 172 R CB 0.397 30.585 30.300 -0.187 0.000 1.016 172 R HN 0.573 nan 8.270 nan 0.000 0.477 173 F N 3.461 123.319 119.950 -0.152 0.000 2.399 173 F HA 0.154 4.681 4.527 0.000 0.000 0.342 173 F C 0.571 176.271 175.800 -0.167 0.000 1.106 173 F CA 0.096 57.998 58.000 -0.164 0.000 1.196 173 F CB 1.127 40.070 39.000 -0.094 0.000 1.163 173 F HN 0.649 nan 8.300 nan 0.000 0.547 174 E N 2.228 121.684 120.200 -1.241 0.000 2.378 174 E HA 0.174 4.524 4.350 0.000 0.000 0.200 174 E C -0.219 175.870 176.600 -0.851 0.000 0.882 174 E CA 0.309 56.257 56.400 -0.753 0.000 1.061 174 E CB 0.661 30.090 29.700 -0.451 0.000 1.049 174 E HN 0.490 nan 8.360 nan 0.000 0.494 175 S N -0.594 114.386 115.700 -1.199 0.000 2.615 175 S HA 0.329 4.799 4.470 0.000 0.000 0.268 175 S C -1.654 172.790 174.600 -0.260 0.000 1.146 175 S CA -0.632 57.265 58.200 -0.505 0.000 0.818 175 S CB 1.380 64.437 63.200 -0.238 0.000 1.111 175 S HN -0.102 nan 8.310 nan 0.000 0.465 176 V N 2.264 122.209 119.914 0.051 0.000 2.368 176 V HA 0.812 4.932 4.120 0.000 0.000 0.266 176 V C 0.412 176.452 176.094 -0.089 0.000 1.045 176 V CA 0.442 62.776 62.300 0.058 0.000 0.899 176 V CB -0.125 31.755 31.823 0.094 0.000 1.006 176 V HN 1.067 nan 8.190 nan 0.000 0.470 177 A N 5.081 127.835 122.820 -0.110 0.000 2.599 177 A HA 0.674 4.994 4.320 0.000 0.000 0.294 177 A C -0.467 177.069 177.584 -0.080 0.000 1.055 177 A CA -0.712 51.184 52.037 -0.234 0.000 0.683 177 A CB 1.207 20.059 19.000 -0.246 0.000 1.278 177 A HN 0.928 nan 8.150 nan 0.000 0.412 178 W N 0.717 122.021 121.300 0.007 0.000 2.846 178 W HA 0.573 5.233 4.660 0.000 0.000 0.391 178 W C -0.024 176.522 176.519 0.044 0.000 1.011 178 W CA 0.269 57.629 57.345 0.024 0.000 1.832 178 W CB 0.230 29.701 29.460 0.018 0.000 1.151 178 W HN 0.895 nan 8.180 nan 0.000 0.582 179 S N 0.721 116.490 115.700 0.115 0.000 2.548 179 S HA 0.668 5.139 4.470 0.000 0.000 0.278 179 S C -1.027 173.557 174.600 -0.027 0.000 1.150 179 S CA 0.138 58.414 58.200 0.126 0.000 0.907 179 S CB 1.091 64.389 63.200 0.164 0.000 1.108 179 S HN 0.407 nan 8.310 nan 0.000 0.459 180 A N 2.274 125.116 122.820 0.035 0.000 2.515 180 A HA 1.003 5.323 4.320 0.000 0.000 0.299 180 A C -0.779 176.774 177.584 -0.051 0.000 1.179 180 A CA -0.153 51.877 52.037 -0.012 0.000 0.656 180 A CB 1.039 20.054 19.000 0.025 0.000 1.306 180 A HN 2.003 nan 8.150 nan 0.000 0.459 181 S N -1.693 113.958 115.700 -0.081 0.000 2.595 181 S HA 0.938 5.408 4.470 0.000 0.000 0.270 181 S C -0.680 173.855 174.600 -0.109 0.000 1.145 181 S CA -0.081 57.986 58.200 -0.222 0.000 0.825 181 S CB 0.998 64.079 63.200 -0.198 0.000 1.107 181 S HN 2.618 nan 8.310 nan 0.000 0.461 182 A N -0.211 122.523 122.820 -0.143 0.000 2.612 182 A HA 0.938 5.258 4.320 0.000 0.000 0.293 182 A C -0.692 176.923 177.584 0.053 0.000 1.075 182 A CA -0.372 51.581 52.037 -0.140 0.000 0.680 182 A CB 0.741 19.316 19.000 -0.708 0.000 1.279 182 A HN 2.526 nan 8.150 nan 0.000 0.411 183 c N -0.562 118.195 118.600 0.262 0.000 3.292 183 c HA 0.752 5.322 4.570 0.000 0.000 0.368 183 c C -0.872 173.388 174.090 0.283 0.000 1.141 183 c CA -0.782 55.757 56.329 0.349 0.000 1.194 183 c CB 0.277 42.917 42.510 0.216 0.000 1.533 183 c HN 1.295 nan 8.230 nan 0.000 0.532 184 H N 0.833 119.849 119.070 -0.091 0.000 2.457 184 H HA 0.572 5.128 4.556 0.000 0.000 0.335 184 H C 0.499 175.713 175.328 -0.191 0.000 1.115 184 H CA 0.225 55.995 56.048 -0.463 0.000 1.219 184 H CB 1.436 30.527 29.762 -1.118 0.000 1.471 184 H HN 0.827 nan 8.280 nan 0.000 0.491 185 D N 2.342 122.552 120.400 -0.316 0.000 2.368 185 D HA 0.166 4.806 4.640 0.000 0.000 0.218 185 D C 1.450 177.713 176.300 -0.060 0.000 1.112 185 D CA 0.487 54.435 54.000 -0.085 0.000 0.834 185 D CB 0.422 41.211 40.800 -0.019 0.000 0.953 185 D HN 0.836 nan 8.370 nan 0.000 0.505 186 G N -0.852 107.964 108.800 0.027 0.000 2.259 186 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 186 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 186 G C 1.166 175.911 174.900 -0.258 0.000 1.001 186 G CA 0.432 45.489 45.100 -0.071 0.000 0.627 186 G HN 0.382 nan 8.290 nan 0.000 0.501 187 T N -0.188 114.198 114.554 -0.281 0.000 3.151 187 T HA 0.522 4.872 4.350 0.000 0.000 0.239 187 T C 0.923 175.387 174.700 -0.393 0.000 0.979 187 T CA 1.462 63.415 62.100 -0.244 0.000 1.194 187 T CB 0.347 69.151 68.868 -0.106 0.000 0.982 187 T HN 0.487 nan 8.240 nan 0.000 0.428 188 S N -0.914 114.287 115.700 -0.832 0.000 2.697 188 S HA 0.568 5.038 4.470 0.000 0.000 0.289 188 S C -1.964 171.974 174.600 -1.103 0.000 1.149 188 S CA -0.972 56.683 58.200 -0.909 0.000 0.850 188 S CB 1.436 63.969 63.200 -1.112 0.000 1.151 188 S HN 0.392 nan 8.310 nan 0.000 0.491 189 W N 1.647 122.672 121.300 -0.458 0.000 2.417 189 W HA 0.622 5.282 4.660 0.000 0.000 0.317 189 W C -0.551 175.894 176.519 -0.124 0.000 1.121 189 W CA -0.398 56.868 57.345 -0.132 0.000 1.208 189 W CB 0.973 30.499 29.460 0.109 0.000 1.253 189 W HN 0.390 nan 8.180 nan 0.000 0.533 190 L N 4.599 126.001 121.223 0.298 0.000 2.307 190 L HA 0.712 5.052 4.340 0.000 0.000 0.284 190 L C -0.047 176.938 176.870 0.191 0.000 1.023 190 L CA -0.173 54.816 54.840 0.247 0.000 0.810 190 L CB 1.221 43.416 42.059 0.226 0.000 1.231 190 L HN 0.373 nan 8.230 nan 0.000 0.423 191 T N 2.952 117.575 114.554 0.115 0.000 2.841 191 T HA 0.723 5.073 4.350 0.000 0.000 0.283 191 T C -0.338 174.354 174.700 -0.013 0.000 1.000 191 T CA -0.491 61.626 62.100 0.027 0.000 0.977 191 T CB 1.069 69.942 68.868 0.009 0.000 0.979 191 T HN 0.518 nan 8.240 nan 0.000 0.446 192 I N 2.428 122.967 120.570 -0.051 0.000 2.382 192 I HA 0.568 4.738 4.170 0.000 0.000 0.285 192 I C 0.584 176.634 176.117 -0.112 0.000 1.007 192 I CA -0.805 60.444 61.300 -0.085 0.000 1.142 192 I CB 1.604 39.546 38.000 -0.097 0.000 1.289 192 I HN 0.959 nan 8.210 nan 0.000 0.453 193 G N 7.137 115.855 108.800 -0.137 0.000 2.416 193 G HA2 0.756 4.716 3.960 0.000 0.000 0.324 193 G HA3 0.756 4.716 3.960 0.000 0.000 0.324 193 G C -0.756 173.981 174.900 -0.271 0.000 1.194 193 G CA -0.462 44.526 45.100 -0.188 0.000 0.922 193 G HN 0.466 nan 8.290 nan 0.000 0.467 194 I N 1.689 122.005 120.570 -0.423 0.000 2.354 194 I HA 0.492 4.662 4.170 0.000 0.000 0.292 194 I C 0.294 175.758 176.117 -1.090 0.000 0.989 194 I CA -0.307 60.599 61.300 -0.655 0.000 1.188 194 I CB 1.872 39.429 38.000 -0.738 0.000 1.342 194 I HN 0.472 nan 8.210 nan 0.000 0.457 195 S N 3.298 118.539 115.700 -0.765 0.000 2.720 195 S HA 0.973 5.443 4.470 0.000 0.000 0.287 195 S C -0.398 174.149 174.600 -0.088 0.000 1.168 195 S CA 0.173 58.014 58.200 -0.599 0.000 0.832 195 S CB 1.898 64.953 63.200 -0.241 0.000 1.166 195 S HN 1.132 nan 8.310 nan 0.000 0.493 196 G N 1.377 110.333 108.800 0.259 0.000 2.498 196 G HA2 0.044 4.004 3.960 0.000 0.000 0.651 196 G HA3 0.044 4.004 3.960 0.000 0.000 0.651 196 G C -3.333 171.766 174.900 0.331 0.000 1.284 196 G CA -0.460 44.777 45.100 0.228 0.000 0.950 196 G HN 0.658 nan 8.290 nan 0.000 0.511 197 P HA 0.319 nan 4.420 nan 0.000 0.275 197 P C 0.036 177.399 177.300 0.105 0.000 1.266 197 P CA -0.093 63.066 63.100 0.097 0.000 0.793 197 P CB 0.647 32.375 31.700 0.047 0.000 1.074 198 D N -0.026 120.367 120.400 -0.011 0.000 2.218 198 D HA -0.132 4.508 4.640 0.000 0.000 0.204 198 D C 1.255 177.553 176.300 -0.003 0.000 0.976 198 D CA 1.406 55.380 54.000 -0.043 0.000 0.853 198 D CB -0.555 40.178 40.800 -0.111 0.000 0.939 198 D HN 0.505 nan 8.370 nan 0.000 0.481 199 N N -0.648 118.052 118.700 0.001 0.000 2.270 199 N HA 0.119 4.859 4.740 0.000 0.000 0.198 199 N C 0.862 176.375 175.510 0.006 0.000 1.117 199 N CA 0.299 53.344 53.050 -0.008 0.000 0.845 199 N CB 0.573 39.052 38.487 -0.013 0.000 0.980 199 N HN 0.064 nan 8.380 nan 0.000 0.486 200 G N -1.547 107.274 108.800 0.034 0.000 5.371 200 G HA2 0.464 4.424 3.960 0.000 0.000 0.208 200 G HA3 0.464 4.424 3.960 0.000 0.000 0.208 200 G C -0.073 174.864 174.900 0.061 0.000 0.815 200 G CA 0.030 45.153 45.100 0.038 0.000 0.735 200 G HN 0.499 nan 8.290 nan 0.000 0.284 201 A N -0.238 122.643 122.820 0.102 0.000 2.429 201 A HA 0.710 5.030 4.320 0.000 0.000 0.242 201 A C -0.010 177.585 177.584 0.017 0.000 1.088 201 A CA 0.021 52.129 52.037 0.117 0.000 0.784 201 A CB 1.299 20.444 19.000 0.242 0.000 1.038 201 A HN 1.244 nan 8.150 nan 0.000 0.501 202 V N -0.150 119.736 119.914 -0.046 0.000 2.760 202 V HA 0.665 4.786 4.120 0.000 0.000 0.309 202 V C -0.011 175.991 176.094 -0.153 0.000 1.077 202 V CA -0.022 62.236 62.300 -0.069 0.000 0.910 202 V CB 1.749 33.551 31.823 -0.035 0.000 1.008 202 V HN 1.580 nan 8.190 nan 0.000 0.424 203 A N 5.863 128.598 122.820 -0.142 0.000 2.289 203 A HA 0.751 5.071 4.320 0.000 0.000 0.298 203 A C -0.649 176.859 177.584 -0.127 0.000 1.208 203 A CA -0.382 51.551 52.037 -0.173 0.000 0.845 203 A CB 1.027 19.913 19.000 -0.190 0.000 1.125 203 A HN 1.000 nan 8.150 nan 0.000 0.517 204 V N 4.664 124.506 119.914 -0.120 0.000 2.394 204 V HA 0.317 4.437 4.120 0.000 0.000 0.282 204 V C -0.076 175.976 176.094 -0.069 0.000 1.031 204 V CA -0.261 61.994 62.300 -0.076 0.000 0.881 204 V CB 1.093 32.882 31.823 -0.056 0.000 0.982 204 V HN 0.738 nan 8.190 nan 0.000 0.451 205 L N 5.462 126.655 121.223 -0.049 0.000 2.307 205 L HA 0.641 4.981 4.340 0.000 0.000 0.284 205 L C -0.128 176.751 176.870 0.015 0.000 1.023 205 L CA -0.625 54.197 54.840 -0.031 0.000 0.810 205 L CB 1.543 43.576 42.059 -0.044 0.000 1.231 205 L HN 0.553 nan 8.230 nan 0.000 0.423 206 K N 2.602 123.032 120.400 0.050 0.000 2.375 206 K HA 0.493 4.814 4.320 0.000 0.000 0.249 206 K C -1.714 174.997 176.600 0.185 0.000 0.942 206 K CA -0.766 55.578 56.287 0.096 0.000 0.806 206 K CB 2.974 35.515 32.500 0.069 0.000 1.227 206 K HN 0.388 nan 8.250 nan 0.000 0.430 207 Y N 2.676 122.994 120.300 0.030 0.000 2.346 207 Y HA 0.163 4.713 4.550 0.000 0.000 0.332 207 Y C 0.121 176.055 175.900 0.057 0.000 0.985 207 Y CA -0.524 57.596 58.100 0.035 0.000 1.112 207 Y CB 1.111 39.568 38.460 -0.004 0.000 1.170 207 Y HN 0.793 nan 8.280 nan 0.000 0.447 208 N N 4.233 122.829 118.700 -0.172 0.000 2.725 208 N HA -0.210 4.531 4.740 0.000 0.000 0.249 208 N C 0.728 176.263 175.510 0.042 0.000 1.103 208 N CA 1.778 54.786 53.050 -0.069 0.000 0.707 208 N CB -1.135 37.278 38.487 -0.123 0.000 1.043 208 N HN 1.553 nan 8.380 nan 0.000 0.553 209 G N -0.569 108.274 108.800 0.072 0.000 2.162 209 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 209 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 209 G C 0.267 175.215 174.900 0.080 0.000 0.976 209 G CA 0.696 45.842 45.100 0.078 0.000 0.655 209 G HN 1.018 nan 8.290 nan 0.000 0.533 210 I N -1.375 119.247 120.570 0.087 0.000 2.474 210 I HA 0.707 4.877 4.170 0.000 0.000 0.294 210 I C 0.624 176.789 176.117 0.081 0.000 1.005 210 I CA -1.789 59.557 61.300 0.078 0.000 1.113 210 I CB 1.377 39.421 38.000 0.073 0.000 1.289 210 I HN -0.007 nan 8.210 nan 0.000 0.436 211 I N 5.211 125.816 120.570 0.058 0.000 2.752 211 I HA -0.012 4.158 4.170 0.000 0.000 0.289 211 I C 1.150 177.289 176.117 0.037 0.000 1.197 211 I CA 0.448 61.773 61.300 0.042 0.000 1.432 211 I CB 0.756 38.772 38.000 0.026 0.000 1.359 211 I HN 0.865 nan 8.210 nan 0.000 0.571 212 T N -0.655 113.916 114.554 0.028 0.000 3.016 212 T HA 0.267 4.617 4.350 0.000 0.000 0.271 212 T C 0.064 174.753 174.700 -0.018 0.000 0.968 212 T CA -0.292 61.811 62.100 0.005 0.000 0.891 212 T CB 0.516 69.382 68.868 -0.003 0.000 1.149 212 T HN 0.625 nan 8.240 nan 0.000 0.524 213 D N -0.624 119.765 120.400 -0.017 0.000 2.764 213 D HA 0.450 5.090 4.640 0.000 0.000 0.293 213 D C -1.715 174.567 176.300 -0.029 0.000 1.287 213 D CA -0.106 53.878 54.000 -0.026 0.000 0.768 213 D CB 1.869 42.647 40.800 -0.038 0.000 1.288 213 D HN -0.011 nan 8.370 nan 0.000 0.426 214 T N 0.886 115.424 114.554 -0.027 0.000 2.952 214 T HA 0.642 4.992 4.350 0.000 0.000 0.305 214 T C -0.748 173.937 174.700 -0.025 0.000 1.064 214 T CA -0.349 61.732 62.100 -0.032 0.000 1.008 214 T CB 0.917 69.776 68.868 -0.015 0.000 1.078 214 T HN 0.211 nan 8.240 nan 0.000 0.459 215 I N 3.150 123.694 120.570 -0.044 0.000 2.411 215 I HA 0.392 4.562 4.170 0.000 0.000 0.284 215 I C 0.007 176.148 176.117 0.040 0.000 1.012 215 I CA -0.772 60.526 61.300 -0.003 0.000 1.119 215 I CB 1.621 39.556 38.000 -0.107 0.000 1.261 215 I HN 0.287 nan 8.210 nan 0.000 0.448 216 K N 3.339 123.796 120.400 0.095 0.000 2.154 216 K HA 0.299 4.619 4.320 0.000 0.000 0.264 216 K C 0.310 177.010 176.600 0.167 0.000 1.008 216 K CA -0.312 56.033 56.287 0.097 0.000 0.937 216 K CB 1.118 33.674 32.500 0.093 0.000 1.002 216 K HN 0.536 nan 8.250 nan 0.000 0.469 217 S N 1.740 117.485 115.700 0.075 0.000 2.552 217 S HA -0.030 4.440 4.470 0.000 0.000 0.289 217 S C 0.392 175.034 174.600 0.070 0.000 1.304 217 S CA -0.153 58.034 58.200 -0.022 0.000 1.063 217 S CB 0.167 63.321 63.200 -0.076 0.000 0.848 217 S HN 0.702 nan 8.310 nan 0.000 0.499 218 W N 5.172 126.491 121.300 0.031 0.000 3.103 218 W HA 0.530 5.190 4.660 0.000 0.000 0.325 218 W C 1.199 177.719 176.519 0.001 0.000 1.170 218 W CA -0.563 56.793 57.345 0.017 0.000 1.712 218 W CB 0.201 29.674 29.460 0.021 0.000 1.068 218 W HN 0.464 nan 8.180 nan 0.000 0.592 219 R N 1.082 121.360 120.500 -0.370 0.000 2.446 219 R HA 0.085 4.426 4.340 0.000 0.000 0.254 219 R C 0.091 176.295 176.300 -0.161 0.000 0.918 219 R CA 0.118 56.073 56.100 -0.242 0.000 1.069 219 R CB -0.912 29.177 30.300 -0.352 0.000 1.194 219 R HN 0.151 nan 8.270 nan 0.000 0.534 220 N N 1.690 120.303 118.700 -0.146 0.000 2.740 220 N HA -0.223 4.517 4.740 0.000 0.000 0.248 220 N C -0.691 174.765 175.510 -0.091 0.000 1.062 220 N CA 0.899 53.899 53.050 -0.084 0.000 0.704 220 N CB -1.470 36.992 38.487 -0.042 0.000 0.968 220 N HN 0.245 nan 8.380 nan 0.000 0.547 221 N N 0.648 119.271 118.700 -0.128 0.000 2.751 221 N HA 0.276 5.016 4.740 0.000 0.000 0.238 221 N C -0.385 175.070 175.510 -0.092 0.000 1.351 221 N CA -0.404 52.584 53.050 -0.104 0.000 0.751 221 N CB -0.070 38.350 38.487 -0.112 0.000 1.342 221 N HN 0.279 nan 8.380 nan 0.000 0.540 222 I N 0.832 121.378 120.570 -0.039 0.000 7.316 222 I HA -0.319 3.851 4.170 0.000 0.000 0.126 222 I C -0.186 175.979 176.117 0.079 0.000 1.806 222 I CA 0.046 61.364 61.300 0.030 0.000 2.125 222 I CB -0.859 37.121 38.000 -0.035 0.000 3.572 222 I HN 0.374 nan 8.210 nan 0.000 0.196 223 L N 6.242 127.511 121.223 0.077 0.000 2.525 223 L HA 0.348 4.688 4.340 0.000 0.000 0.278 223 L C 0.816 177.761 176.870 0.126 0.000 1.218 223 L CA 0.815 55.637 54.840 -0.030 0.000 0.878 223 L CB 0.318 42.329 42.059 -0.080 0.000 1.127 223 L HN 0.567 nan 8.230 nan 0.000 0.492 224 R N 2.162 122.708 120.500 0.077 0.000 2.747 224 R HA 0.755 5.095 4.340 0.000 0.000 0.272 224 R C -1.021 175.339 176.300 0.100 0.000 1.032 224 R CA -0.778 55.405 56.100 0.139 0.000 0.896 224 R CB 1.339 31.766 30.300 0.211 0.000 1.253 224 R HN 0.560 nan 8.270 nan 0.000 0.461 225 T N -1.648 112.964 114.554 0.098 0.000 2.618 225 T HA 0.159 4.509 4.350 0.000 0.000 0.293 225 T C 0.356 175.103 174.700 0.078 0.000 1.093 225 T CA -0.428 61.717 62.100 0.076 0.000 1.061 225 T CB 1.556 70.431 68.868 0.012 0.000 1.498 225 T HN 0.653 nan 8.240 nan 0.000 0.494 226 Q N 0.254 120.080 119.800 0.044 0.000 2.112 226 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 226 Q C -0.065 175.950 176.000 0.025 0.000 0.987 226 Q CA 1.782 57.602 55.803 0.028 0.000 0.858 226 Q CB -0.070 28.660 28.738 -0.014 0.000 0.905 226 Q HN 0.617 nan 8.270 nan 0.000 0.420 227 E N -0.480 119.702 120.200 -0.030 0.000 2.971 227 E HA -0.163 4.187 4.350 0.000 0.000 0.278 227 E C -0.529 175.997 176.600 -0.123 0.000 1.009 227 E CA 1.273 57.706 56.400 0.054 0.000 0.862 227 E CB -2.143 27.736 29.700 0.298 0.000 1.436 227 E HN 0.480 nan 8.360 nan 0.000 0.434 228 S N -1.782 113.583 115.700 -0.559 0.000 2.615 228 S HA 0.415 4.885 4.470 0.000 0.000 0.269 228 S C -0.369 173.764 174.600 -0.778 0.000 1.161 228 S CA -0.696 57.105 58.200 -0.665 0.000 0.817 228 S CB 2.385 65.697 63.200 0.188 0.000 1.131 228 S HN 0.173 nan 8.310 nan 0.000 0.467 229 E N 0.506 120.519 120.200 -0.313 0.000 2.608 229 E HA 0.112 4.462 4.350 0.000 0.000 0.259 229 E C 0.512 177.159 176.600 0.077 0.000 0.951 229 E CA -0.159 56.263 56.400 0.037 0.000 0.945 229 E CB -0.137 29.783 29.700 0.367 0.000 0.916 229 E HN 0.728 nan 8.360 nan 0.000 0.477 230 c N 2.908 121.557 118.600 0.083 0.000 2.638 230 c HA 0.894 5.465 4.570 0.000 0.000 0.348 230 c C 0.441 174.656 174.090 0.208 0.000 1.860 230 c CA -0.409 56.004 56.329 0.140 0.000 1.955 230 c CB -0.005 42.579 42.510 0.123 0.000 1.922 230 c HN 0.802 nan 8.230 nan 0.000 0.519 231 A N -1.193 121.775 122.820 0.246 0.000 2.449 231 A HA 0.725 5.045 4.320 0.000 0.000 0.302 231 A C -1.062 176.721 177.584 0.331 0.000 1.048 231 A CA -0.311 51.881 52.037 0.259 0.000 0.708 231 A CB 0.823 19.947 19.000 0.207 0.000 1.274 231 A HN 1.065 nan 8.150 nan 0.000 0.410 232 c N 1.173 119.930 118.600 0.262 0.000 2.498 232 c HA 0.842 5.413 4.570 0.000 0.000 0.316 232 c C -0.389 173.840 174.090 0.232 0.000 1.209 232 c CA -0.574 55.900 56.329 0.241 0.000 1.518 232 c CB 0.954 43.545 42.510 0.135 0.000 2.147 232 c HN 0.711 nan 8.230 nan 0.000 0.483 233 V N 2.710 122.796 119.914 0.287 0.000 2.777 233 V HA 0.497 4.617 4.120 0.000 0.000 0.306 233 V C 0.075 176.274 176.094 0.175 0.000 1.112 233 V CA -0.474 61.954 62.300 0.213 0.000 0.917 233 V CB 1.781 33.730 31.823 0.209 0.000 1.018 233 V HN 0.965 nan 8.190 nan 0.000 0.426 234 N N 2.975 121.736 118.700 0.102 0.000 2.708 234 N HA -0.188 4.552 4.740 0.000 0.000 0.249 234 N C 0.938 176.478 175.510 0.050 0.000 1.097 234 N CA 1.973 55.066 53.050 0.071 0.000 0.710 234 N CB -0.951 37.583 38.487 0.079 0.000 1.032 234 N HN 2.108 nan 8.380 nan 0.000 0.551 235 G N -2.542 106.281 108.800 0.039 0.000 2.136 235 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 235 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 235 G C -0.168 174.707 174.900 -0.042 0.000 0.989 235 G CA 0.404 45.503 45.100 -0.001 0.000 0.682 235 G HN 0.766 nan 8.290 nan 0.000 0.522 236 S N -0.920 114.754 115.700 -0.044 0.000 2.557 236 S HA 0.664 5.134 4.470 0.000 0.000 0.291 236 S C 0.016 174.420 174.600 -0.325 0.000 1.116 236 S CA -0.403 57.658 58.200 -0.232 0.000 0.992 236 S CB 2.124 65.175 63.200 -0.249 0.000 1.028 236 S HN 0.567 nan 8.310 nan 0.000 0.484 237 c N 3.043 121.399 118.600 -0.407 0.000 2.397 237 c HA 0.823 5.393 4.570 0.000 0.000 0.343 237 c C -0.810 173.025 174.090 -0.424 0.000 1.188 237 c CA -0.721 55.474 56.329 -0.223 0.000 1.992 237 c CB -0.119 42.373 42.510 -0.030 0.000 2.358 237 c HN 0.803 nan 8.230 nan 0.000 0.518 238 F N 0.441 120.481 119.950 0.150 0.000 2.576 238 F HA 0.737 5.265 4.527 0.000 0.000 0.313 238 F C 0.362 176.284 175.800 0.204 0.000 1.078 238 F CA -0.526 57.600 58.000 0.209 0.000 0.921 238 F CB 1.825 41.048 39.000 0.371 0.000 1.232 238 F HN 0.515 nan 8.300 nan 0.000 0.459 239 T N 0.600 115.385 114.554 0.385 0.000 2.787 239 T HA 0.782 5.132 4.350 0.000 0.000 0.297 239 T C -2.015 172.862 174.700 0.294 0.000 1.221 239 T CA -0.521 61.748 62.100 0.281 0.000 1.006 239 T CB 1.672 70.632 68.868 0.153 0.000 1.328 239 T HN 0.388 nan 8.240 nan 0.000 0.509 240 V N 2.917 122.968 119.914 0.229 0.000 2.588 240 V HA 0.628 4.748 4.120 0.000 0.000 0.304 240 V C -0.437 175.800 176.094 0.238 0.000 1.042 240 V CA -0.669 61.764 62.300 0.221 0.000 0.877 240 V CB 1.593 33.496 31.823 0.134 0.000 0.996 240 V HN 0.837 nan 8.190 nan 0.000 0.425 241 M N 2.641 122.459 119.600 0.363 0.000 2.602 241 M HA 0.638 5.118 4.480 0.000 0.000 0.312 241 M C -0.545 176.012 176.300 0.428 0.000 1.181 241 M CA -0.411 55.107 55.300 0.363 0.000 0.910 241 M CB 2.683 35.530 32.600 0.411 0.000 1.723 241 M HN 0.542 nan 8.290 nan 0.000 0.459 242 T N 0.408 115.125 114.554 0.271 0.000 2.876 242 T HA 0.496 4.846 4.350 0.000 0.000 0.289 242 T C -1.580 173.073 174.700 -0.078 0.000 1.014 242 T CA -0.569 61.658 62.100 0.211 0.000 0.986 242 T CB 1.663 70.668 68.868 0.229 0.000 1.021 242 T HN 0.540 nan 8.240 nan 0.000 0.458 243 D N 0.410 120.646 120.400 -0.274 0.000 2.896 243 D HA 0.669 5.309 4.640 0.000 0.000 0.241 243 D C 0.011 176.101 176.300 -0.352 0.000 1.188 243 D CA 0.429 54.109 54.000 -0.534 0.000 0.879 243 D CB 1.715 41.686 40.800 -1.382 0.000 1.553 243 D HN 0.961 nan 8.370 nan 0.000 0.515 244 G N 2.717 111.373 108.800 -0.240 0.000 2.343 244 G HA2 0.043 4.003 3.960 0.000 0.000 0.465 244 G HA3 0.043 4.003 3.960 0.000 0.000 0.465 244 G C -2.910 171.936 174.900 -0.090 0.000 1.282 244 G CA -0.804 44.194 45.100 -0.170 0.000 0.996 244 G HN 0.420 nan 8.290 nan 0.000 0.521 245 P HA 0.243 nan 4.420 nan 0.000 0.270 245 P C 0.769 178.090 177.300 0.035 0.000 1.223 245 P CA 0.646 63.706 63.100 -0.067 0.000 0.785 245 P CB 1.189 32.806 31.700 -0.139 0.000 0.923 246 S N -0.537 115.188 115.700 0.041 0.000 2.540 246 S HA 0.098 4.568 4.470 0.000 0.000 0.218 246 S C 0.857 175.450 174.600 -0.011 0.000 0.977 246 S CA -0.241 58.053 58.200 0.156 0.000 0.918 246 S CB -0.436 62.851 63.200 0.144 0.000 0.806 246 S HN 0.300 nan 8.310 nan 0.000 0.496 247 N N 2.269 120.867 118.700 -0.171 0.000 1.785 247 N HA 0.373 5.113 4.740 0.000 0.000 0.230 247 N C 1.157 176.096 175.510 -0.953 0.000 1.188 247 N CA 0.410 53.271 53.050 -0.316 0.000 0.977 247 N CB -1.205 37.161 38.487 -0.201 0.000 1.309 247 N HN 0.357 nan 8.380 nan 0.000 0.396 248 G N 0.626 108.783 108.800 -1.072 0.000 2.518 248 G HA2 -0.051 3.909 3.960 0.000 0.000 0.284 248 G HA3 -0.051 3.909 3.960 0.000 0.000 0.284 248 G C -0.015 173.908 174.900 -1.627 0.000 1.362 248 G CA -0.123 43.776 45.100 -2.002 0.000 1.065 248 G HN 0.228 nan 8.290 nan 0.000 0.561 249 Q N -0.618 118.320 119.800 -1.436 0.000 2.658 249 Q HA 0.215 4.555 4.340 0.000 0.000 0.367 249 Q C 0.482 176.319 176.000 -0.272 0.000 1.107 249 Q CA 0.940 56.419 55.803 -0.541 0.000 1.128 249 Q CB 0.383 29.000 28.738 -0.201 0.000 1.099 249 Q HN 0.731 nan 8.270 nan 0.000 0.418 250 A N 2.341 125.092 122.820 -0.114 0.000 2.486 250 A HA 0.727 5.047 4.320 0.000 0.000 0.277 250 A C -0.847 176.339 177.584 -0.664 0.000 1.282 250 A CA -0.168 51.718 52.037 -0.252 0.000 0.784 250 A CB 1.795 20.748 19.000 -0.078 0.000 1.350 250 A HN 0.581 nan 8.150 nan 0.000 0.454 251 S N -0.968 114.356 115.700 -0.627 0.000 2.482 251 S HA 0.742 5.212 4.470 0.000 0.000 0.303 251 S C -1.756 172.542 174.600 -0.502 0.000 1.091 251 S CA -0.356 57.512 58.200 -0.553 0.000 1.057 251 S CB 0.439 63.670 63.200 0.051 0.000 1.031 251 S HN 0.498 nan 8.310 nan 0.000 0.485 252 Y N 2.512 122.946 120.300 0.223 0.000 2.331 252 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 252 Y C 0.261 176.160 175.900 -0.001 0.000 0.960 252 Y CA -0.950 57.235 58.100 0.141 0.000 1.130 252 Y CB 1.534 40.008 38.460 0.023 0.000 1.164 252 Y HN 0.447 nan 8.280 nan 0.000 0.458 253 K N 3.704 124.195 120.400 0.152 0.000 2.267 253 K HA 0.701 5.021 4.320 0.000 0.000 0.246 253 K C -1.186 175.276 176.600 -0.230 0.000 0.954 253 K CA -0.786 55.347 56.287 -0.257 0.000 0.824 253 K CB 2.516 34.586 32.500 -0.716 0.000 1.167 253 K HN 0.594 nan 8.250 nan 0.000 0.431 254 I N 2.478 122.733 120.570 -0.525 0.000 2.433 254 I HA 0.396 4.566 4.170 0.000 0.000 0.292 254 I C -1.048 174.782 176.117 -0.478 0.000 1.001 254 I CA -0.732 60.311 61.300 -0.428 0.000 1.119 254 I CB 0.993 38.558 38.000 -0.725 0.000 1.289 254 I HN 0.385 nan 8.210 nan 0.000 0.438 255 F N 4.731 124.623 119.950 -0.096 0.000 2.563 255 F HA 0.505 5.032 4.527 0.000 0.000 0.316 255 F C -0.031 175.764 175.800 -0.009 0.000 1.076 255 F CA -0.767 57.193 58.000 -0.067 0.000 0.921 255 F CB 1.959 40.928 39.000 -0.051 0.000 1.209 255 F HN 0.221 nan 8.300 nan 0.000 0.462 256 K N 5.215 125.661 120.400 0.077 0.000 2.463 256 K HA 0.648 4.969 4.320 0.000 0.000 0.255 256 K C -1.421 175.067 176.600 -0.186 0.000 0.942 256 K CA -0.623 55.552 56.287 -0.186 0.000 0.814 256 K CB 1.165 33.623 32.500 -0.070 0.000 1.122 256 K HN 0.795 nan 8.250 nan 0.000 0.425 257 M N 1.830 121.251 119.600 -0.298 0.000 2.518 257 M HA 0.514 4.994 4.480 0.000 0.000 0.300 257 M C -1.375 174.775 176.300 -0.249 0.000 1.175 257 M CA -0.773 54.407 55.300 -0.201 0.000 0.890 257 M CB 2.179 34.704 32.600 -0.125 0.000 1.710 257 M HN 0.450 nan 8.290 nan 0.000 0.453 258 E N 1.367 121.433 120.200 -0.222 0.000 2.265 258 E HA 0.388 4.739 4.350 0.000 0.000 0.262 258 E C -1.306 175.081 176.600 -0.354 0.000 0.889 258 E CA -0.770 55.481 56.400 -0.247 0.000 0.789 258 E CB 1.931 31.519 29.700 -0.186 0.000 1.221 258 E HN 0.731 nan 8.360 nan 0.000 0.414 259 K N 1.381 121.421 120.400 -0.600 0.000 3.161 259 K HA -0.215 4.105 4.320 0.000 0.000 0.270 259 K C 0.596 176.694 176.600 -0.836 0.000 1.115 259 K CA 0.437 55.967 56.287 -1.261 0.000 0.789 259 K CB -1.579 30.475 32.500 -0.744 0.000 1.256 259 K HN 1.110 nan 8.250 nan 0.000 0.492 260 G N 0.606 109.126 108.800 -0.466 0.000 2.212 260 G HA2 -0.397 3.564 3.960 0.000 0.000 0.267 260 G HA3 -0.397 3.564 3.960 0.000 0.000 0.267 260 G C 0.004 174.826 174.900 -0.129 0.000 1.002 260 G CA 1.339 46.353 45.100 -0.144 0.000 0.729 260 G HN 0.471 nan 8.290 nan 0.000 0.517 261 K N -0.262 120.037 120.400 -0.167 0.000 2.203 261 K HA 0.621 4.941 4.320 0.000 0.000 0.251 261 K C 0.146 176.695 176.600 -0.086 0.000 0.944 261 K CA -0.900 55.323 56.287 -0.107 0.000 0.829 261 K CB 1.676 34.112 32.500 -0.107 0.000 1.125 261 K HN -0.037 nan 8.250 nan 0.000 0.430 262 V N 5.154 125.044 119.914 -0.040 0.000 2.427 262 V HA 0.011 4.131 4.120 0.000 0.000 0.268 262 V C 1.041 177.122 176.094 -0.022 0.000 1.046 262 V CA -0.108 62.194 62.300 0.004 0.000 0.970 262 V CB 0.989 32.861 31.823 0.082 0.000 1.001 262 V HN 0.757 nan 8.190 nan 0.000 0.476 263 V N 2.115 122.003 119.914 -0.044 0.000 3.565 263 V HA 0.427 4.547 4.120 0.000 0.000 0.260 263 V C 0.493 176.563 176.094 -0.041 0.000 1.231 263 V CA 0.499 62.769 62.300 -0.050 0.000 1.100 263 V CB -0.340 31.443 31.823 -0.067 0.000 0.807 263 V HN 0.775 nan 8.190 nan 0.000 0.454 264 K N 0.687 121.062 120.400 -0.042 0.000 2.610 264 K HA 0.535 4.855 4.320 0.000 0.000 0.267 264 K C -1.387 175.135 176.600 -0.130 0.000 0.943 264 K CA 0.346 56.592 56.287 -0.068 0.000 0.862 264 K CB 2.127 34.602 32.500 -0.042 0.000 1.376 264 K HN 0.451 nan 8.250 nan 0.000 0.412 265 S N 0.698 116.257 115.700 -0.234 0.000 2.588 265 S HA 0.814 5.284 4.470 0.000 0.000 0.275 265 S C -1.253 173.082 174.600 -0.441 0.000 1.130 265 S CA -0.759 57.148 58.200 -0.487 0.000 0.855 265 S CB 2.142 64.865 63.200 -0.794 0.000 1.116 265 S HN 0.267 nan 8.310 nan 0.000 0.472 266 V N 0.997 120.590 119.914 -0.534 0.000 2.777 266 V HA 0.469 4.590 4.120 0.000 0.000 0.306 266 V C -0.764 175.053 176.094 -0.462 0.000 1.112 266 V CA -0.619 61.445 62.300 -0.393 0.000 0.917 266 V CB 1.832 33.515 31.823 -0.233 0.000 1.018 266 V HN 1.044 nan 8.190 nan 0.000 0.426 267 E N 4.248 124.226 120.200 -0.368 0.000 2.152 267 E HA 0.439 4.789 4.350 0.000 0.000 0.285 267 E C -0.665 175.784 176.600 -0.252 0.000 1.043 267 E CA -0.520 55.689 56.400 -0.318 0.000 0.839 267 E CB 0.839 30.382 29.700 -0.262 0.000 1.069 267 E HN 0.590 nan 8.360 nan 0.000 0.399 268 L N 4.218 125.243 121.223 -0.330 0.000 2.499 268 L HA -0.007 4.333 4.340 0.000 0.000 0.273 268 L C 0.435 177.274 176.870 -0.051 0.000 1.195 268 L CA 0.295 54.889 54.840 -0.410 0.000 0.882 268 L CB 0.196 41.988 42.059 -0.445 0.000 1.133 268 L HN 0.662 nan 8.230 nan 0.000 0.483 269 D N 3.227 123.672 120.400 0.075 0.000 2.639 269 D HA 0.310 4.950 4.640 0.000 0.000 0.233 269 D C 0.094 176.466 176.300 0.121 0.000 1.161 269 D CA -0.280 53.794 54.000 0.125 0.000 1.003 269 D CB 0.580 41.463 40.800 0.140 0.000 1.034 269 D HN 0.506 nan 8.370 nan 0.000 0.514 270 A N 3.543 126.457 122.820 0.157 0.000 3.232 270 A HA 0.368 4.688 4.320 0.000 0.000 0.312 270 A C -2.353 175.474 177.584 0.404 0.000 1.185 270 A CA -1.237 50.873 52.037 0.122 0.000 1.011 270 A CB 0.014 19.080 19.000 0.110 0.000 1.096 270 A HN 0.364 nan 8.150 nan 0.000 0.543 271 P HA 0.033 nan 4.420 nan 0.000 0.268 271 P C 0.240 177.851 177.300 0.518 0.000 1.205 271 P CA 0.516 63.852 63.100 0.393 0.000 0.771 271 P CB 0.746 32.603 31.700 0.262 0.000 0.858 272 N N 0.165 119.211 118.700 0.577 0.000 2.936 272 N HA -0.215 4.525 4.740 0.000 0.000 0.236 272 N C -0.985 174.811 175.510 0.476 0.000 0.930 272 N CA 1.221 54.563 53.050 0.487 0.000 0.966 272 N CB -1.846 36.757 38.487 0.193 0.000 1.090 272 N HN 0.366 nan 8.380 nan 0.000 0.592 273 Y N 0.346 120.937 120.300 0.485 0.000 2.432 273 Y HA 0.569 5.119 4.550 0.000 0.000 0.322 273 Y C 0.717 176.876 175.900 0.431 0.000 1.246 273 Y CA -0.193 58.126 58.100 0.365 0.000 1.268 273 Y CB 1.149 39.695 38.460 0.145 0.000 1.276 273 Y HN 0.098 nan 8.280 nan 0.000 0.499 274 H N 2.003 121.099 119.070 0.044 0.000 3.181 274 H HA 0.255 4.811 4.556 0.000 0.000 0.331 274 H C -1.989 173.081 175.328 -0.430 0.000 0.988 274 H CA -0.562 55.479 56.048 -0.011 0.000 1.449 274 H CB 0.653 30.597 29.762 0.302 0.000 1.749 274 H HN 0.692 nan 8.280 nan 0.000 0.501 275 Y N 3.034 122.852 120.300 -0.804 0.000 2.335 275 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 275 Y C 0.197 175.931 175.900 -0.277 0.000 0.977 275 Y CA -0.350 57.445 58.100 -0.508 0.000 1.114 275 Y CB 1.729 39.825 38.460 -0.606 0.000 1.182 275 Y HN 0.537 nan 8.280 nan 0.000 0.463 276 E N 1.324 121.532 120.200 0.014 0.000 2.390 276 E HA 0.223 4.573 4.350 0.000 0.000 0.277 276 E C -1.118 175.519 176.600 0.061 0.000 0.939 276 E CA -1.019 55.411 56.400 0.049 0.000 0.769 276 E CB 1.815 31.538 29.700 0.039 0.000 1.251 276 E HN 0.652 nan 8.360 nan 0.000 0.450 277 E N -0.057 120.188 120.200 0.075 0.000 2.199 277 E HA -0.245 4.105 4.350 0.000 0.000 0.208 277 E C -0.737 175.903 176.600 0.066 0.000 1.310 277 E CA 0.058 56.495 56.400 0.061 0.000 0.709 277 E CB -1.836 27.857 29.700 -0.011 0.000 1.127 277 E HN 0.336 nan 8.360 nan 0.000 0.354 278 c N 1.470 120.130 118.600 0.100 0.000 2.596 278 c HA 0.080 4.650 4.570 0.000 0.000 0.414 278 c C 1.257 175.421 174.090 0.123 0.000 1.396 278 c CA -0.136 56.267 56.329 0.123 0.000 1.698 278 c CB 0.031 42.623 42.510 0.137 0.000 2.572 278 c HN 0.377 nan 8.230 nan 0.000 0.604 279 S N 2.691 118.476 115.700 0.141 0.000 2.415 279 S HA 0.306 4.776 4.470 0.000 0.000 0.313 279 S C -0.020 174.704 174.600 0.207 0.000 1.067 279 S CA -0.485 57.812 58.200 0.162 0.000 1.099 279 S CB 0.104 63.393 63.200 0.149 0.000 0.991 279 S HN 0.839 nan 8.310 nan 0.000 0.491 280 c N 3.669 122.388 118.600 0.199 0.000 2.351 280 c HA 0.851 5.421 4.570 0.000 0.000 0.359 280 c C -0.274 173.982 174.090 0.277 0.000 1.193 280 c CA -0.910 55.518 56.329 0.165 0.000 2.270 280 c CB -0.443 42.141 42.510 0.125 0.000 2.369 280 c HN 0.895 nan 8.230 nan 0.000 0.553 281 Y N -0.297 120.053 120.300 0.085 0.000 2.581 281 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 281 Y C -3.186 172.732 175.900 0.031 0.000 1.108 281 Y CA -3.064 55.108 58.100 0.120 0.000 1.033 281 Y CB 0.488 39.083 38.460 0.226 0.000 1.318 281 Y HN 0.446 nan 8.280 nan 0.000 0.459 282 P HA 0.255 nan 4.420 nan 0.000 0.284 282 P C -1.225 176.105 177.300 0.050 0.000 1.253 282 P CA -0.149 62.957 63.100 0.010 0.000 0.800 282 P CB 1.595 33.347 31.700 0.087 0.000 0.961 283 N N 1.873 120.528 118.700 -0.074 0.000 2.542 283 N HA 0.317 5.057 4.740 0.000 0.000 0.288 283 N C -0.654 174.802 175.510 -0.089 0.000 1.115 283 N CA -0.084 52.939 53.050 -0.044 0.000 0.924 283 N CB 1.095 39.551 38.487 -0.052 0.000 1.526 283 N HN 0.508 nan 8.380 nan 0.000 0.515 284 A N 2.404 125.189 122.820 -0.057 0.000 2.415 284 A HA 0.048 4.368 4.320 0.000 0.000 0.292 284 A C 1.458 179.003 177.584 -0.064 0.000 1.452 284 A CA 2.133 54.137 52.037 -0.056 0.000 0.750 284 A CB -2.037 16.925 19.000 -0.065 0.000 1.099 284 A HN 2.032 nan 8.150 nan 0.000 0.391 285 G N -1.636 107.132 108.800 -0.054 0.000 2.184 285 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 285 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 285 G C -0.159 174.670 174.900 -0.119 0.000 0.975 285 G CA 0.993 46.059 45.100 -0.056 0.000 0.642 285 G HN 1.503 nan 8.290 nan 0.000 0.536 286 E N -0.799 119.290 120.200 -0.185 0.000 2.369 286 E HA 0.668 5.018 4.350 0.000 0.000 0.270 286 E C -1.000 175.329 176.600 -0.452 0.000 0.909 286 E CA -1.171 55.039 56.400 -0.317 0.000 0.775 286 E CB 1.886 31.426 29.700 -0.267 0.000 1.270 286 E HN 0.100 nan 8.360 nan 0.000 0.445 287 I N 1.024 121.142 120.570 -0.753 0.000 2.428 287 I HA 0.237 4.407 4.170 0.000 0.000 0.296 287 I C -0.076 175.543 176.117 -0.830 0.000 0.985 287 I CA 0.030 60.809 61.300 -0.868 0.000 1.260 287 I CB 1.704 38.969 38.000 -1.224 0.000 1.389 287 I HN 0.350 nan 8.210 nan 0.000 0.484 288 T N 4.473 118.567 114.554 -0.767 0.000 2.879 288 T HA 0.448 4.798 4.350 0.000 0.000 0.290 288 T C -1.058 173.405 174.700 -0.396 0.000 0.993 288 T CA -0.409 61.339 62.100 -0.587 0.000 0.975 288 T CB 0.768 69.169 68.868 -0.779 0.000 0.981 288 T HN 0.511 nan 8.240 nan 0.000 0.439 289 c N 3.268 121.851 118.600 -0.028 0.000 2.345 289 c HA 0.689 5.259 4.570 0.000 0.000 0.323 289 c C 0.308 174.577 174.090 0.299 0.000 1.276 289 c CA -0.938 55.473 56.329 0.137 0.000 1.543 289 c CB 0.443 43.050 42.510 0.161 0.000 2.211 289 c HN 0.694 nan 8.230 nan 0.000 0.493 290 V N 3.138 123.224 119.914 0.287 0.000 2.370 290 V HA 0.430 4.550 4.120 0.000 0.000 0.279 290 V C 0.357 176.564 176.094 0.189 0.000 1.029 290 V CA 0.019 62.486 62.300 0.278 0.000 0.870 290 V CB 0.605 32.569 31.823 0.235 0.000 0.984 290 V HN 1.169 nan 8.190 nan 0.000 0.451 291 c N 3.867 122.564 118.600 0.162 0.000 3.462 291 c HA 0.715 5.285 4.570 0.000 0.000 0.298 291 c C 0.274 174.368 174.090 0.007 0.000 3.205 291 c CA -0.901 55.490 56.329 0.104 0.000 1.845 291 c CB 1.133 43.763 42.510 0.199 0.000 3.397 291 c HN 0.848 nan 8.230 nan 0.000 0.473 292 R N 1.257 121.749 120.500 -0.012 0.000 2.502 292 R HA 0.333 4.673 4.340 0.000 0.000 0.298 292 R C -2.108 174.201 176.300 0.015 0.000 1.018 292 R CA -0.044 56.041 56.100 -0.025 0.000 0.899 292 R CB 1.029 31.302 30.300 -0.045 0.000 1.181 292 R HN 0.818 nan 8.270 nan 0.000 0.444 293 D N 3.096 123.524 120.400 0.047 0.000 2.359 293 D HA 0.087 4.727 4.640 0.000 0.000 0.230 293 D C -0.107 176.333 176.300 0.234 0.000 1.118 293 D CA -0.126 54.000 54.000 0.210 0.000 0.844 293 D CB 1.331 42.265 40.800 0.224 0.000 1.059 293 D HN 0.638 nan 8.370 nan 0.000 0.493 294 N N 3.383 122.310 118.700 0.378 0.000 2.250 294 N HA 0.021 4.761 4.740 0.000 0.000 0.190 294 N C 0.977 176.545 175.510 0.097 0.000 1.116 294 N CA -0.207 52.963 53.050 0.200 0.000 0.881 294 N CB 0.095 38.733 38.487 0.252 0.000 1.006 294 N HN 0.436 nan 8.380 nan 0.000 0.491 295 W N 1.574 122.619 121.300 -0.424 0.000 2.418 295 W HA -0.033 4.627 4.660 0.000 0.000 0.319 295 W C 0.147 176.549 176.519 -0.195 0.000 1.183 295 W CA 2.149 59.166 57.345 -0.547 0.000 1.327 295 W CB -0.535 28.331 29.460 -0.989 0.000 1.163 295 W HN 0.386 nan 8.180 nan 0.000 0.479 296 H N -2.436 116.582 119.070 -0.087 0.000 3.510 296 H HA 0.476 5.032 4.556 0.000 0.000 0.209 296 H C -0.523 174.649 175.328 -0.259 0.000 1.326 296 H CA -0.894 54.985 56.048 -0.282 0.000 1.236 296 H CB -0.506 28.876 29.762 -0.633 0.000 2.594 296 H HN 0.075 nan 8.280 nan 0.000 0.527 297 G N -0.222 108.627 108.800 0.082 0.000 2.739 297 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 297 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 297 G C 0.181 175.081 174.900 0.001 0.000 1.478 297 G CA -0.430 44.680 45.100 0.018 0.000 1.062 297 G HN 0.236 nan 8.290 nan 0.000 0.532 298 S N 1.343 116.981 115.700 -0.103 0.000 2.524 298 S HA 0.054 4.524 4.470 0.000 0.000 0.216 298 S C 0.920 175.517 174.600 -0.006 0.000 0.987 298 S CA -0.314 57.805 58.200 -0.134 0.000 0.909 298 S CB -0.051 62.914 63.200 -0.392 0.000 0.781 298 S HN 0.746 nan 8.310 nan 0.000 0.521 299 N N 1.974 120.722 118.700 0.079 0.000 2.466 299 N HA 0.252 4.992 4.740 0.000 0.000 0.294 299 N C -0.933 174.690 175.510 0.189 0.000 1.129 299 N CA -0.709 52.460 53.050 0.199 0.000 0.931 299 N CB 0.921 39.551 38.487 0.239 0.000 1.193 299 N HN 0.044 nan 8.380 nan 0.000 0.500 300 R N 0.680 121.237 120.500 0.094 0.000 2.308 300 R HA 0.346 4.686 4.340 0.000 0.000 0.305 300 R C -2.021 174.185 176.300 -0.156 0.000 1.053 300 R CA -1.379 54.715 56.100 -0.010 0.000 0.957 300 R CB 0.932 31.221 30.300 -0.018 0.000 1.022 300 R HN 0.548 nan 8.270 nan 0.000 0.461 301 P HA 0.162 nan 4.420 nan 0.000 0.276 301 P C -0.780 176.411 177.300 -0.180 0.000 1.244 301 P CA -0.283 62.143 63.100 -1.124 0.000 0.801 301 P CB 0.870 31.520 31.700 -1.750 0.000 1.006 302 W N 0.106 121.415 121.300 0.014 0.000 3.062 302 W HA 0.640 5.300 4.660 0.000 0.000 0.336 302 W C -2.374 174.344 176.519 0.332 0.000 1.224 302 W CA -1.272 56.227 57.345 0.256 0.000 1.159 302 W CB 0.946 30.536 29.460 0.217 0.000 1.454 302 W HN -0.026 nan 8.180 nan 0.000 0.569 303 V N 2.455 122.748 119.914 0.632 0.000 2.623 303 V HA 0.393 4.513 4.120 0.000 0.000 0.304 303 V C -0.170 176.211 176.094 0.478 0.000 1.054 303 V CA -0.621 61.936 62.300 0.429 0.000 0.882 303 V CB 1.471 33.300 31.823 0.010 0.000 1.002 303 V HN 0.627 nan 8.190 nan 0.000 0.424 304 S N 4.171 120.184 115.700 0.522 0.000 2.568 304 S HA 1.005 5.475 4.470 0.000 0.000 0.302 304 S C -0.898 173.839 174.600 0.229 0.000 1.082 304 S CA -0.728 57.547 58.200 0.124 0.000 1.009 304 S CB 2.296 65.518 63.200 0.036 0.000 1.069 304 S HN 1.100 nan 8.310 nan 0.000 0.500 305 F N -1.189 118.749 119.950 -0.020 0.000 2.688 305 F HA 0.637 5.164 4.527 0.000 0.000 0.308 305 F C -0.762 174.953 175.800 -0.141 0.000 1.117 305 F CA -1.200 56.784 58.000 -0.026 0.000 0.976 305 F CB 0.311 39.321 39.000 0.016 0.000 1.291 305 F HN 0.603 nan 8.300 nan 0.000 0.439 309 N N 0.678 119.473 118.700 0.160 0.000 2.214 309 N HA 0.135 4.876 4.740 0.000 0.000 0.214 309 N C -0.261 175.312 175.510 0.105 0.000 1.132 309 N CA 0.277 53.401 53.050 0.123 0.000 0.856 309 N CB 0.974 39.502 38.487 0.068 0.000 1.020 309 N HN 0.059 nan 8.380 nan 0.000 0.509 310 L N 0.810 122.120 121.223 0.145 0.000 3.730 310 L HA -0.218 4.122 4.340 0.000 0.000 0.410 310 L C -0.371 176.574 176.870 0.124 0.000 1.234 310 L CA 0.837 55.717 54.840 0.066 0.000 0.911 310 L CB -1.995 40.041 42.059 -0.038 0.000 1.942 310 L HN 0.193 nan 8.230 nan 0.000 0.860 311 E N -0.322 119.958 120.200 0.134 0.000 2.156 311 E HA 0.578 4.928 4.350 0.000 0.000 0.279 311 E C -0.351 176.322 176.600 0.121 0.000 0.965 311 E CA -0.575 55.855 56.400 0.051 0.000 0.789 311 E CB 1.152 30.855 29.700 0.005 0.000 1.098 311 E HN 0.343 nan 8.360 nan 0.000 0.397 312 Y N -0.118 120.217 120.300 0.057 0.000 2.662 312 Y HA 0.603 5.153 4.550 0.000 0.000 0.335 312 Y C -0.638 175.326 175.900 0.105 0.000 1.066 312 Y CA -1.202 56.971 58.100 0.122 0.000 1.116 312 Y CB 1.301 39.809 38.460 0.080 0.000 1.308 312 Y HN 0.263 nan 8.280 nan 0.000 0.502 313 Q N 1.893 121.902 119.800 0.347 0.000 2.359 313 Q HA 0.664 5.004 4.340 0.000 0.000 0.274 313 Q C -1.171 175.011 176.000 0.303 0.000 1.074 313 Q CA -0.965 55.021 55.803 0.304 0.000 0.810 313 Q CB 3.443 32.434 28.738 0.422 0.000 1.342 313 Q HN 0.812 nan 8.270 nan 0.000 0.427 314 I N -2.401 118.128 120.570 -0.070 0.000 3.206 314 I HA 1.016 5.187 4.170 0.000 0.000 0.313 314 I C -0.038 175.506 176.117 -0.955 0.000 1.103 314 I CA -0.883 60.118 61.300 -0.498 0.000 0.985 314 I CB 2.386 40.151 38.000 -0.391 0.000 1.240 314 I HN 0.711 nan 8.210 nan 0.000 0.464 315 G N 0.785 109.004 108.800 -0.968 0.000 2.343 315 G HA2 0.392 4.352 3.960 0.000 0.000 0.289 315 G HA3 0.392 4.352 3.960 0.000 0.000 0.289 315 G C -2.495 171.999 174.900 -0.677 0.000 1.295 315 G CA -0.682 44.030 45.100 -0.645 0.000 0.869 315 G HN 0.658 nan 8.290 nan 0.000 0.522 316 Y N -0.758 119.290 120.300 -0.421 0.000 2.553 316 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 316 Y C 0.809 176.683 175.900 -0.043 0.000 1.019 316 Y CA -0.907 57.062 58.100 -0.218 0.000 1.032 316 Y CB 1.755 40.075 38.460 -0.232 0.000 1.284 316 Y HN 0.568 nan 8.280 nan 0.000 0.466 317 I N 2.053 122.652 120.570 0.049 0.000 2.752 317 I HA -0.143 4.027 4.170 0.000 0.000 0.289 317 I C 0.330 176.398 176.117 -0.083 0.000 1.197 317 I CA 0.491 61.651 61.300 -0.234 0.000 1.432 317 I CB 0.350 38.221 38.000 -0.215 0.000 1.359 317 I HN 0.768 nan 8.210 nan 0.000 0.571 318 c N 3.496 122.027 118.600 -0.115 0.000 2.696 318 c HA 0.070 4.640 4.570 0.000 0.000 0.264 318 c C 1.595 175.623 174.090 -0.104 0.000 1.288 318 c CA -0.324 55.966 56.329 -0.065 0.000 1.717 318 c CB -1.173 41.316 42.510 -0.034 0.000 1.893 318 c HN 0.868 nan 8.230 nan 0.000 0.577 319 S N 1.044 116.661 115.700 -0.140 0.000 2.563 319 S HA 0.287 4.757 4.470 0.000 0.000 0.269 319 S C 1.421 175.806 174.600 -0.359 0.000 1.364 319 S CA 0.696 58.773 58.200 -0.205 0.000 1.010 319 S CB 0.593 63.670 63.200 -0.204 0.000 0.877 319 S HN 0.594 nan 8.310 nan 0.000 0.549 320 G N 1.125 109.660 108.800 -0.442 0.000 2.744 320 G HA2 0.128 4.089 3.960 0.000 0.000 0.211 320 G HA3 0.128 4.089 3.960 0.000 0.000 0.211 320 G C 0.112 174.356 174.900 -1.092 0.000 1.146 320 G CA -0.036 44.604 45.100 -0.766 0.000 0.787 320 G HN 0.622 nan 8.290 nan 0.000 0.534 321 V N 2.968 122.510 119.914 -0.620 0.000 2.302 321 V HA 0.221 4.341 4.120 0.000 0.000 0.244 321 V C -0.218 175.624 176.094 -0.420 0.000 1.160 321 V CA -0.629 61.385 62.300 -0.477 0.000 1.127 321 V CB -1.209 30.390 31.823 -0.373 0.000 1.253 321 V HN 0.180 nan 8.190 nan 0.000 0.496 322 F N 2.135 122.015 119.950 -0.116 0.000 2.529 322 F HA 0.317 4.844 4.527 0.000 0.000 0.365 322 F C 1.609 177.330 175.800 -0.131 0.000 1.102 322 F CA 0.375 58.311 58.000 -0.106 0.000 1.271 322 F CB 0.783 39.733 39.000 -0.084 0.000 1.120 322 F HN 0.459 nan 8.300 nan 0.000 0.579 323 G N 1.105 109.941 108.800 0.060 0.000 2.887 323 G HA2 -0.048 3.913 3.960 0.000 0.000 0.211 323 G HA3 -0.048 3.913 3.960 0.000 0.000 0.211 323 G C 0.141 175.008 174.900 -0.054 0.000 1.152 323 G CA -0.026 45.036 45.100 -0.063 0.000 0.769 323 G HN 0.524 nan 8.290 nan 0.000 0.541 324 D N 0.232 120.633 120.400 0.002 0.000 2.433 324 D HA 0.267 4.907 4.640 0.000 0.000 0.255 324 D C -0.462 175.836 176.300 -0.002 0.000 1.226 324 D CA -0.469 53.524 54.000 -0.012 0.000 1.015 324 D CB 0.736 41.533 40.800 -0.006 0.000 1.091 324 D HN 0.063 nan 8.370 nan 0.000 0.527 325 N N 0.359 119.061 118.700 0.003 0.000 2.600 325 N HA 0.169 4.909 4.740 0.000 0.000 0.272 325 N C -3.103 172.438 175.510 0.053 0.000 1.095 325 N CA -1.091 51.984 53.050 0.041 0.000 0.993 325 N CB 2.424 40.955 38.487 0.072 0.000 1.603 325 N HN 0.108 nan 8.380 nan 0.000 0.526 326 P HA 0.252 nan 4.420 nan 0.000 0.272 326 P C -0.854 176.455 177.300 0.015 0.000 1.240 326 P CA 0.026 63.181 63.100 0.092 0.000 0.791 326 P CB 1.235 33.015 31.700 0.134 0.000 0.978 327 R N -0.181 120.308 120.500 -0.018 0.000 2.716 327 R HA 0.647 4.987 4.340 0.000 0.000 0.271 327 R C -3.043 173.182 176.300 -0.125 0.000 1.028 327 R CA -2.041 53.993 56.100 -0.110 0.000 0.883 327 R CB 0.677 30.937 30.300 -0.068 0.000 1.250 327 R HN 0.180 nan 8.270 nan 0.000 0.465 328 P HA 0.154 nan 4.420 nan 0.000 0.279 328 P C -0.891 176.414 177.300 0.008 0.000 1.276 328 P CA -0.567 62.431 63.100 -0.169 0.000 0.801 328 P CB 0.531 32.054 31.700 -0.295 0.000 1.127 329 N N 0.271 119.012 118.700 0.069 0.000 2.399 329 N HA 0.041 4.781 4.740 0.000 0.000 0.250 329 N C -0.220 175.466 175.510 0.293 0.000 1.272 329 N CA 0.132 53.264 53.050 0.137 0.000 0.928 329 N CB -0.139 38.395 38.487 0.078 0.000 1.158 329 N HN 0.349 nan 8.380 nan 0.000 0.463 330 D N 0.649 121.167 120.400 0.196 0.000 2.398 330 D HA 0.142 4.782 4.640 0.000 0.000 0.250 330 D C 1.014 177.347 176.300 0.054 0.000 1.287 330 D CA 0.116 54.160 54.000 0.073 0.000 0.992 330 D CB -0.070 40.694 40.800 -0.060 0.000 1.071 330 D HN 0.531 nan 8.370 nan 0.000 0.514 331 G N 1.096 110.000 108.800 0.172 0.000 3.223 331 G HA2 0.212 4.172 3.960 0.000 0.000 0.198 331 G HA3 0.212 4.172 3.960 0.000 0.000 0.198 331 G C -0.102 174.804 174.900 0.010 0.000 1.980 331 G CA -0.125 45.032 45.100 0.096 0.000 0.828 331 G HN 0.312 nan 8.290 nan 0.000 0.680 332 T N 0.305 114.910 114.554 0.084 0.000 2.792 332 T HA 0.613 4.963 4.350 0.000 0.000 0.280 332 T C 0.315 175.063 174.700 0.079 0.000 0.990 332 T CA 0.007 62.116 62.100 0.015 0.000 0.960 332 T CB 1.390 70.261 68.868 0.005 0.000 0.939 332 T HN 0.598 nan 8.240 nan 0.000 0.439 340 P HA -0.105 nan 4.420 nan 0.000 0.251 340 P C 0.596 177.498 177.300 -0.664 0.000 1.105 340 P CA 0.303 62.711 63.100 -1.153 0.000 0.775 340 P CB 0.346 31.384 31.700 -1.103 0.000 0.689 341 V N 3.963 123.619 119.914 -0.429 0.000 2.446 341 V HA -0.020 4.100 4.120 0.000 0.000 0.276 341 V C 2.064 177.946 176.094 -0.352 0.000 1.030 341 V CA 0.953 63.053 62.300 -0.332 0.000 1.033 341 V CB 0.390 32.055 31.823 -0.264 0.000 0.993 341 V HN 0.682 nan 8.190 nan 0.000 0.477 342 S N 3.086 118.577 115.700 -0.349 0.000 2.414 342 S HA -0.063 4.407 4.470 0.000 0.000 0.227 342 S C 1.177 175.649 174.600 -0.214 0.000 1.022 342 S CA 0.469 58.488 58.200 -0.302 0.000 0.958 342 S CB -0.246 62.768 63.200 -0.311 0.000 0.797 342 S HN 0.879 nan 8.310 nan 0.000 0.493 343 S N 2.665 118.230 115.700 -0.224 0.000 2.465 343 S HA 0.329 4.799 4.470 0.000 0.000 0.307 343 S C 0.503 174.987 174.600 -0.193 0.000 1.187 343 S CA -0.241 57.849 58.200 -0.184 0.000 1.141 343 S CB -0.189 62.911 63.200 -0.167 0.000 1.108 343 S HN 0.531 nan 8.310 nan 0.000 0.525 344 N N 2.147 120.774 118.700 -0.121 0.000 2.980 344 N HA -0.138 4.602 4.740 0.000 0.000 0.213 344 N C 0.585 176.057 175.510 -0.064 0.000 0.892 344 N CA 1.336 54.336 53.050 -0.083 0.000 1.025 344 N CB -1.514 36.908 38.487 -0.107 0.000 1.030 344 N HN 0.886 nan 8.380 nan 0.000 0.585 345 G N -0.181 108.560 108.800 -0.098 0.000 3.562 345 G HA2 0.526 4.486 3.960 0.000 0.000 0.279 345 G HA3 0.526 4.486 3.960 0.000 0.000 0.279 345 G C 0.888 175.802 174.900 0.024 0.000 1.314 345 G CA 0.626 45.692 45.100 -0.055 0.000 1.189 345 G HN 0.477 nan 8.290 nan 0.000 0.562 346 A N -0.520 122.340 122.820 0.067 0.000 2.423 346 A HA 0.598 4.918 4.320 0.000 0.000 0.246 346 A C 0.173 177.888 177.584 0.218 0.000 1.278 346 A CA -0.219 51.889 52.037 0.119 0.000 0.903 346 A CB 0.026 19.080 19.000 0.089 0.000 0.997 346 A HN 0.500 nan 8.150 nan 0.000 0.510 347 Y N -1.545 118.786 120.300 0.051 0.000 3.276 347 Y HA 0.618 5.169 4.550 0.000 0.000 0.261 347 Y C 0.416 176.366 175.900 0.083 0.000 2.199 347 Y CA -0.256 57.888 58.100 0.072 0.000 0.968 347 Y CB 0.335 38.834 38.460 0.065 0.000 1.755 347 Y HN 0.533 nan 8.280 nan 0.000 0.487 348 G N 0.172 108.627 108.800 -0.576 0.000 2.345 348 G HA2 0.437 4.397 3.960 0.000 0.000 0.285 348 G HA3 0.437 4.397 3.960 0.000 0.000 0.285 348 G C -2.410 172.224 174.900 -0.442 0.000 1.297 348 G CA -0.057 44.822 45.100 -0.367 0.000 0.875 348 G HN 1.178 nan 8.290 nan 0.000 0.506 349 V N 0.140 119.927 119.914 -0.210 0.000 2.924 349 V HA 0.630 4.750 4.120 0.000 0.000 0.300 349 V C -0.090 175.852 176.094 -0.253 0.000 1.227 349 V CA -0.765 61.445 62.300 -0.150 0.000 0.954 349 V CB 1.797 33.648 31.823 0.047 0.000 1.055 349 V HN 1.060 nan 8.190 nan 0.000 0.429 350 K N 3.609 123.621 120.400 -0.646 0.000 2.511 350 K HA 0.433 4.753 4.320 0.000 0.000 0.280 350 K C 0.126 176.613 176.600 -0.187 0.000 1.008 350 K CA 1.180 57.150 56.287 -0.528 0.000 1.050 350 K CB 0.349 32.297 32.500 -0.920 0.000 0.889 350 K HN 0.997 nan 8.250 nan 0.000 0.484 351 G N 2.605 111.370 108.800 -0.060 0.000 2.827 351 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 351 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 351 G C -1.529 173.447 174.900 0.127 0.000 1.362 351 G CA -0.856 44.279 45.100 0.058 0.000 0.809 351 G HN 0.604 nan 8.290 nan 0.000 0.522 352 F N -1.857 118.008 119.950 -0.141 0.000 2.894 352 F HA 0.923 5.450 4.527 0.000 0.000 0.332 352 F C -0.410 175.294 175.800 -0.160 0.000 1.192 352 F CA -1.900 55.993 58.000 -0.177 0.000 0.980 352 F CB 1.538 40.346 39.000 -0.320 0.000 1.448 352 F HN 0.609 nan 8.300 nan 0.000 0.514 353 S N -0.449 115.076 115.700 -0.291 0.000 2.580 353 S HA 0.533 5.003 4.470 0.000 0.000 0.281 353 S C -1.958 172.624 174.600 -0.029 0.000 1.129 353 S CA -0.646 57.428 58.200 -0.210 0.000 0.862 353 S CB 1.028 64.255 63.200 0.045 0.000 1.090 353 S HN 0.572 nan 8.310 nan 0.000 0.451 354 F N 2.370 122.540 119.950 0.367 0.000 2.375 354 F HA 0.451 4.978 4.527 0.000 0.000 0.361 354 F C 0.375 176.440 175.800 0.441 0.000 1.117 354 F CA -0.657 57.527 58.000 0.308 0.000 1.037 354 F CB 1.316 40.541 39.000 0.375 0.000 1.192 354 F HN 0.376 nan 8.300 nan 0.000 0.452 355 K N 4.233 124.864 120.400 0.385 0.000 2.297 355 K HA 0.271 4.591 4.320 0.000 0.000 0.286 355 K C -1.791 174.829 176.600 0.034 0.000 1.053 355 K CA -0.202 56.102 56.287 0.028 0.000 0.940 355 K CB 0.503 32.431 32.500 -0.954 0.000 1.019 355 K HN 0.598 nan 8.250 nan 0.000 0.475 356 Y N 3.898 124.280 120.300 0.137 0.000 2.526 356 Y HA 0.260 4.810 4.550 0.000 0.000 0.328 356 Y C 0.875 176.838 175.900 0.104 0.000 0.995 356 Y CA 0.403 58.590 58.100 0.145 0.000 1.304 356 Y CB 1.623 40.243 38.460 0.267 0.000 1.096 356 Y HN 1.064 nan 8.280 nan 0.000 0.499 357 G N 2.739 111.585 108.800 0.077 0.000 2.574 357 G HA2 -0.396 3.564 3.960 0.000 0.000 0.301 357 G HA3 -0.396 3.564 3.960 0.000 0.000 0.301 357 G C 1.029 175.917 174.900 -0.021 0.000 1.166 357 G CA 0.783 45.903 45.100 0.034 0.000 0.971 357 G HN 0.531 nan 8.290 nan 0.000 0.542 358 N N 2.338 121.070 118.700 0.052 0.000 2.282 358 N HA 0.213 4.954 4.740 0.000 0.000 0.185 358 N C 1.265 176.824 175.510 0.082 0.000 1.099 358 N CA 0.993 54.084 53.050 0.068 0.000 0.878 358 N CB 0.413 38.936 38.487 0.059 0.000 0.993 358 N HN 0.807 nan 8.380 nan 0.000 0.481 359 G N 0.531 109.370 108.800 0.064 0.000 2.616 359 G HA2 0.474 4.434 3.960 0.000 0.000 0.268 359 G HA3 0.474 4.434 3.960 0.000 0.000 0.268 359 G C -0.332 174.647 174.900 0.131 0.000 1.213 359 G CA -0.113 44.892 45.100 -0.159 0.000 0.926 359 G HN -0.054 nan 8.290 nan 0.000 0.523 360 V N -2.147 117.754 119.914 -0.021 0.000 2.932 360 V HA 0.466 4.586 4.120 0.000 0.000 0.307 360 V C -1.618 174.766 176.094 0.484 0.000 1.147 360 V CA -1.112 61.431 62.300 0.405 0.000 0.951 360 V CB 1.954 33.970 31.823 0.321 0.000 1.031 360 V HN 0.801 nan 8.190 nan 0.000 0.426 361 W N 3.372 125.051 121.300 0.632 0.000 2.278 361 W HA 0.760 5.420 4.660 0.000 0.000 0.317 361 W C -0.309 176.297 176.519 0.146 0.000 1.030 361 W CA -0.217 57.444 57.345 0.527 0.000 1.334 361 W CB 1.435 31.305 29.460 0.684 0.000 1.215 361 W HN 0.438 nan 8.180 nan 0.000 0.405 362 I N 3.836 124.507 120.570 0.168 0.000 2.392 362 I HA 0.578 4.748 4.170 0.000 0.000 0.295 362 I C 0.817 176.690 176.117 -0.406 0.000 0.985 362 I CA -0.674 60.516 61.300 -0.183 0.000 1.221 362 I CB 1.266 39.150 38.000 -0.194 0.000 1.366 362 I HN 0.419 nan 8.210 nan 0.000 0.467 363 G N 5.362 113.677 108.800 -0.809 0.000 2.461 363 G HA2 0.813 4.773 3.960 0.000 0.000 0.323 363 G HA3 0.813 4.773 3.960 0.000 0.000 0.323 363 G C -0.912 173.499 174.900 -0.815 0.000 1.229 363 G CA -0.562 43.982 45.100 -0.926 0.000 0.941 363 G HN 0.784 nan 8.290 nan 0.000 0.477 364 R N -0.576 119.292 120.500 -1.053 0.000 2.747 364 R HA 0.688 5.029 4.340 0.000 0.000 0.272 364 R C -0.209 175.639 176.300 -0.754 0.000 1.032 364 R CA -0.871 54.804 56.100 -0.707 0.000 0.896 364 R CB 0.299 30.363 30.300 -0.394 0.000 1.253 364 R HN 0.583 nan 8.270 nan 0.000 0.461 365 T N -1.124 113.275 114.554 -0.260 0.000 2.813 365 T HA 0.223 4.573 4.350 0.000 0.000 0.297 365 T C 0.636 175.275 174.700 -0.101 0.000 1.036 365 T CA -0.607 61.463 62.100 -0.050 0.000 1.044 365 T CB 1.130 70.045 68.868 0.079 0.000 0.993 365 T HN 0.660 nan 8.240 nan 0.000 0.535 366 K N 0.191 120.574 120.400 -0.028 0.000 2.211 366 K HA 0.102 4.422 4.320 0.000 0.000 0.201 366 K C 1.457 178.050 176.600 -0.012 0.000 1.052 366 K CA 0.205 56.472 56.287 -0.033 0.000 0.973 366 K CB 0.093 32.592 32.500 -0.003 0.000 0.766 366 K HN 0.602 nan 8.250 nan 0.000 0.466 367 S N 0.289 115.995 115.700 0.010 0.000 2.603 367 S HA 0.029 4.499 4.470 0.000 0.000 0.268 367 S C 1.096 175.715 174.600 0.032 0.000 1.317 367 S CA -0.217 57.995 58.200 0.019 0.000 1.012 367 S CB 1.222 64.440 63.200 0.029 0.000 0.926 367 S HN 0.350 nan 8.310 nan 0.000 0.539 368 T N 0.763 115.338 114.554 0.034 0.000 3.040 368 T HA 0.267 4.617 4.350 0.000 0.000 0.250 368 T C 0.816 175.548 174.700 0.053 0.000 1.058 368 T CA -0.097 62.025 62.100 0.037 0.000 0.988 368 T CB -0.171 68.713 68.868 0.027 0.000 0.993 368 T HN 0.570 nan 8.240 nan 0.000 0.519 369 N N 0.677 119.419 118.700 0.069 0.000 2.460 369 N HA 0.239 4.979 4.740 0.000 0.000 0.193 369 N C 0.045 175.640 175.510 0.142 0.000 1.080 369 N CA 0.061 53.167 53.050 0.092 0.000 0.869 369 N CB 0.872 39.402 38.487 0.072 0.000 1.201 369 N HN 0.233 nan 8.380 nan 0.000 0.457 370 S N 0.385 116.175 115.700 0.151 0.000 2.593 370 S HA 0.383 4.853 4.470 0.000 0.000 0.297 370 S C 0.435 175.186 174.600 0.252 0.000 1.112 370 S CA -0.624 57.716 58.200 0.234 0.000 1.043 370 S CB 2.035 65.387 63.200 0.252 0.000 1.054 370 S HN 0.073 nan 8.310 nan 0.000 0.516 371 R N 1.863 122.570 120.500 0.345 0.000 4.902 371 R HA 0.136 4.476 4.340 0.000 0.000 0.201 371 R C -0.211 176.327 176.300 0.398 0.000 2.020 371 R CA -0.110 56.200 56.100 0.350 0.000 1.674 371 R CB -0.663 29.850 30.300 0.355 0.000 1.349 371 R HN 0.522 nan 8.270 nan 0.000 0.813 372 S N -0.805 115.047 115.700 0.253 0.000 2.532 372 S HA 0.782 5.252 4.470 0.000 0.000 0.301 372 S C 0.412 175.075 174.600 0.106 0.000 1.083 372 S CA -0.445 57.824 58.200 0.114 0.000 1.025 372 S CB 2.283 65.366 63.200 -0.193 0.000 1.056 372 S HN 0.514 nan 8.310 nan 0.000 0.494 373 G N 0.441 109.308 108.800 0.112 0.000 2.916 373 G HA2 0.062 4.022 3.960 0.000 0.000 0.533 373 G HA3 0.062 4.022 3.960 0.000 0.000 0.533 373 G C -1.024 174.048 174.900 0.287 0.000 1.516 373 G CA -0.181 45.010 45.100 0.152 0.000 0.944 373 G HN 1.402 nan 8.290 nan 0.000 0.555 374 F N 0.634 120.639 119.950 0.091 0.000 2.672 374 F HA 0.599 5.126 4.527 0.000 0.000 0.311 374 F C -0.382 175.451 175.800 0.054 0.000 1.113 374 F CA -0.002 58.049 58.000 0.085 0.000 0.996 374 F CB 1.672 40.765 39.000 0.155 0.000 1.286 374 F HN 1.047 nan 8.300 nan 0.000 0.441 375 E N 4.706 124.640 120.200 -0.443 0.000 2.433 375 E HA 0.587 4.937 4.350 0.000 0.000 0.278 375 E C -1.891 174.493 176.600 -0.360 0.000 0.976 375 E CA -1.273 55.013 56.400 -0.189 0.000 0.793 375 E CB 2.431 32.062 29.700 -0.115 0.000 1.311 375 E HN 0.344 nan 8.360 nan 0.000 0.460 376 M N 1.985 121.521 119.600 -0.107 0.000 2.243 376 M HA 0.507 4.987 4.480 0.000 0.000 0.324 376 M C -1.008 175.429 176.300 0.228 0.000 1.031 376 M CA -0.728 54.553 55.300 -0.032 0.000 0.949 376 M CB 0.894 33.449 32.600 -0.075 0.000 1.615 376 M HN 0.607 nan 8.290 nan 0.000 0.430 377 I N 2.235 122.904 120.570 0.164 0.000 2.498 377 I HA 0.362 4.532 4.170 0.000 0.000 0.290 377 I C -1.035 175.094 176.117 0.021 0.000 1.032 377 I CA -0.586 60.720 61.300 0.010 0.000 1.073 377 I CB 2.332 40.076 38.000 -0.428 0.000 1.251 377 I HN 0.728 nan 8.210 nan 0.000 0.426 378 W N 7.763 128.789 121.300 -0.456 0.000 2.283 378 W HA 0.317 4.977 4.660 0.000 0.000 0.317 378 W C -1.107 175.214 176.519 -0.330 0.000 1.042 378 W CA -0.456 56.371 57.345 -0.864 0.000 1.348 378 W CB 1.203 29.808 29.460 -1.424 0.000 1.216 378 W HN 0.480 nan 8.180 nan 0.000 0.404 379 D N 9.492 129.438 120.400 -0.757 0.000 2.477 379 D HA 0.285 4.925 4.640 0.000 0.000 0.239 379 D C -2.251 173.422 176.300 -1.045 0.000 1.102 379 D CA -2.423 51.197 54.000 -0.632 0.000 0.901 379 D CB 1.431 42.044 40.800 -0.312 0.000 1.026 379 D HN 0.066 nan 8.370 nan 0.000 0.515 380 P HA 0.041 nan 4.420 nan 0.000 0.268 380 P C -0.277 176.729 177.300 -0.491 0.000 1.208 380 P CA -0.076 62.371 63.100 -1.088 0.000 0.777 380 P CB 0.418 31.749 31.700 -0.615 0.000 0.875 381 N N 0.545 119.084 118.700 -0.268 0.000 2.699 381 N HA -0.174 4.566 4.740 0.000 0.000 0.256 381 N C 0.849 176.284 175.510 -0.124 0.000 0.993 381 N CA 1.360 54.336 53.050 -0.122 0.000 0.759 381 N CB -1.838 36.593 38.487 -0.094 0.000 0.906 381 N HN 0.807 nan 8.380 nan 0.000 0.541 382 G N -2.020 106.710 108.800 -0.116 0.000 3.443 382 G HA2 0.006 3.966 3.960 0.000 0.000 0.252 382 G HA3 0.006 3.966 3.960 0.000 0.000 0.252 382 G C 0.808 175.722 174.900 0.023 0.000 1.015 382 G CA -0.038 45.005 45.100 -0.095 0.000 0.891 382 G HN 0.440 nan 8.290 nan 0.000 0.510 383 W N 2.400 123.656 121.300 -0.073 0.000 2.539 383 W HA -0.004 4.656 4.660 0.000 0.000 0.281 383 W C 1.623 178.165 176.519 0.038 0.000 1.220 383 W CA 1.862 59.198 57.345 -0.015 0.000 1.332 383 W CB -0.012 29.428 29.460 -0.034 0.000 1.095 383 W HN 0.205 nan 8.180 nan 0.000 0.571 384 T N -1.771 112.930 114.554 0.245 0.000 3.014 384 T HA 0.122 4.472 4.350 0.000 0.000 0.250 384 T C 0.281 175.024 174.700 0.071 0.000 1.060 384 T CA 0.098 62.300 62.100 0.171 0.000 1.040 384 T CB 0.361 69.345 68.868 0.194 0.000 0.971 384 T HN -0.240 nan 8.240 nan 0.000 0.497 385 E N 2.136 122.353 120.200 0.029 0.000 2.191 385 E HA 0.442 4.792 4.350 0.000 0.000 0.274 385 E C -0.831 175.741 176.600 -0.047 0.000 0.948 385 E CA -0.372 56.022 56.400 -0.011 0.000 0.802 385 E CB 1.763 31.448 29.700 -0.025 0.000 1.137 385 E HN 0.103 nan 8.360 nan 0.000 0.397 386 T N 3.192 117.715 114.554 -0.051 0.000 2.743 386 T HA 0.409 4.759 4.350 0.000 0.000 0.293 386 T C -0.427 174.219 174.700 -0.091 0.000 0.945 386 T CA -0.413 61.640 62.100 -0.079 0.000 1.030 386 T CB 0.622 69.453 68.868 -0.062 0.000 0.912 386 T HN 0.250 nan 8.240 nan 0.000 0.483 387 D N 0.698 121.022 120.400 -0.127 0.000 3.057 387 D HA 0.538 5.178 4.640 0.000 0.000 0.328 387 D C 0.261 176.474 176.300 -0.145 0.000 1.317 387 D CA -0.562 53.371 54.000 -0.113 0.000 0.973 387 D CB 1.474 42.214 40.800 -0.101 0.000 1.424 387 D HN 0.353 nan 8.370 nan 0.000 0.569 388 S N -1.163 114.480 115.700 -0.096 0.000 2.648 388 S HA 0.124 4.594 4.470 0.000 0.000 0.270 388 S C -0.119 174.513 174.600 0.055 0.000 1.034 388 S CA -0.288 57.870 58.200 -0.071 0.000 1.376 388 S CB 0.586 63.755 63.200 -0.051 0.000 1.227 388 S HN 0.419 nan 8.310 nan 0.000 0.676 389 S N 2.121 117.821 115.700 0.001 0.000 2.549 389 S HA 0.896 5.366 4.470 0.000 0.000 0.297 389 S C -0.589 174.015 174.600 0.007 0.000 1.115 389 S CA -0.739 57.437 58.200 -0.040 0.000 1.059 389 S CB 1.246 64.362 63.200 -0.139 0.000 1.046 389 S HN 0.409 nan 8.310 nan 0.000 0.506 390 F N -1.436 118.409 119.950 -0.175 0.000 2.685 390 F HA 0.727 5.254 4.527 0.000 0.000 0.315 390 F C 0.510 176.209 175.800 -0.167 0.000 1.126 390 F CA -0.997 56.864 58.000 -0.232 0.000 0.950 390 F CB 0.952 39.819 39.000 -0.221 0.000 1.360 390 F HN 0.463 nan 8.300 nan 0.000 0.469 391 S N -0.679 114.955 115.700 -0.110 0.000 2.497 391 S HA 0.455 4.925 4.470 0.000 0.000 0.218 391 S C 0.146 174.799 174.600 0.088 0.000 1.023 391 S CA 0.212 58.362 58.200 -0.083 0.000 0.913 391 S CB 0.410 63.605 63.200 -0.007 0.000 0.800 391 S HN 0.459 nan 8.310 nan 0.000 0.505 395 Q N 3.896 123.900 119.800 0.340 0.000 2.348 395 Q HA 0.220 4.560 4.340 0.000 0.000 0.265 395 Q C -1.035 175.121 176.000 0.259 0.000 0.998 395 Q CA -0.716 55.285 55.803 0.330 0.000 0.831 395 Q CB 1.159 30.153 28.738 0.427 0.000 1.251 395 Q HN 0.452 nan 8.270 nan 0.000 0.456 396 D N 4.699 125.252 120.400 0.254 0.000 2.425 396 D HA 0.071 4.711 4.640 0.000 0.000 0.247 396 D C 0.526 177.029 176.300 0.338 0.000 1.147 396 D CA 0.532 54.677 54.000 0.242 0.000 0.879 396 D CB 1.187 42.116 40.800 0.215 0.000 1.179 396 D HN 0.616 nan 8.370 nan 0.000 0.456 397 I N 1.016 121.789 120.570 0.338 0.000 3.673 397 I HA -0.006 4.164 4.170 0.000 0.000 0.281 397 I C 0.165 176.588 176.117 0.510 0.000 1.182 397 I CA 0.349 61.917 61.300 0.447 0.000 1.391 397 I CB 0.725 38.922 38.000 0.328 0.000 1.383 397 I HN 0.086 nan 8.210 nan 0.000 0.456 398 V N 1.505 121.657 119.914 0.396 0.000 2.638 398 V HA 0.625 4.745 4.120 0.000 0.000 0.306 398 V C 0.051 176.243 176.094 0.164 0.000 1.052 398 V CA -1.222 61.253 62.300 0.292 0.000 0.885 398 V CB 1.531 33.556 31.823 0.337 0.000 0.999 398 V HN 0.213 nan 8.190 nan 0.000 0.424 399 A N 4.202 127.059 122.820 0.062 0.000 2.492 399 A HA 0.364 4.684 4.320 0.000 0.000 0.236 399 A C 1.189 178.769 177.584 -0.006 0.000 1.078 399 A CA 0.106 52.148 52.037 0.008 0.000 0.773 399 A CB -0.013 18.956 19.000 -0.052 0.000 1.023 399 A HN 0.850 nan 8.150 nan 0.000 0.504 400 I N 0.578 121.132 120.570 -0.027 0.000 2.493 400 I HA -0.187 3.983 4.170 0.000 0.000 0.254 400 I C 2.312 178.343 176.117 -0.144 0.000 1.160 400 I CA 1.766 63.030 61.300 -0.059 0.000 1.445 400 I CB -0.757 37.216 38.000 -0.045 0.000 1.086 400 I HN 0.845 nan 8.210 nan 0.000 0.433 401 T N -2.998 111.470 114.554 -0.143 0.000 3.118 401 T HA 0.054 4.404 4.350 0.000 0.000 0.260 401 T C 0.546 175.069 174.700 -0.296 0.000 1.139 401 T CA 0.222 62.199 62.100 -0.204 0.000 1.085 401 T CB -0.248 68.541 68.868 -0.132 0.000 0.934 401 T HN 0.157 nan 8.240 nan 0.000 0.518 402 D N 0.100 120.354 120.400 -0.243 0.000 2.433 402 D HA 0.325 4.965 4.640 0.000 0.000 0.236 402 D C -0.936 175.253 176.300 -0.185 0.000 1.026 402 D CA -0.662 53.205 54.000 -0.221 0.000 0.884 402 D CB 1.364 42.140 40.800 -0.040 0.000 1.384 402 D HN 0.353 nan 8.370 nan 0.000 0.477 403 W N 1.243 122.595 121.300 0.086 0.000 2.261 403 W HA 0.269 4.929 4.660 0.000 0.000 0.323 403 W C 1.260 177.865 176.519 0.143 0.000 1.243 403 W CA -0.267 57.141 57.345 0.104 0.000 1.210 403 W CB 0.751 30.255 29.460 0.074 0.000 1.149 403 W HN 0.275 nan 8.180 nan 0.000 0.562 404 S N 1.316 117.283 115.700 0.445 0.000 3.728 404 S HA 0.982 5.452 4.470 0.000 0.000 0.253 404 S C 0.179 175.002 174.600 0.372 0.000 1.032 404 S CA -0.172 58.254 58.200 0.376 0.000 1.323 404 S CB 1.445 64.895 63.200 0.416 0.000 1.223 404 S HN 1.000 nan 8.310 nan 0.000 0.728 405 G N -0.556 108.478 108.800 0.390 0.000 2.564 405 G HA2 0.296 4.256 3.960 0.000 0.000 0.139 405 G HA3 0.296 4.256 3.960 0.000 0.000 0.139 405 G C -1.720 173.492 174.900 0.521 0.000 1.147 405 G CA -0.706 44.631 45.100 0.396 0.000 1.031 405 G HN 0.553 nan 8.290 nan 0.000 0.482 406 Y N 1.609 122.095 120.300 0.310 0.000 2.426 406 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 406 Y C 1.174 177.259 175.900 0.308 0.000 1.256 406 Y CA -0.405 57.898 58.100 0.338 0.000 1.451 406 Y CB 1.217 39.949 38.460 0.453 0.000 1.342 406 Y HN 0.839 nan 8.280 nan 0.000 0.600 407 S N 0.154 115.957 115.700 0.171 0.000 2.536 407 S HA 0.887 5.357 4.470 0.000 0.000 0.271 407 S C -0.672 173.419 174.600 -0.847 0.000 1.134 407 S CA -0.425 57.551 58.200 -0.374 0.000 0.897 407 S CB 1.867 65.145 63.200 0.130 0.000 1.094 407 S HN 1.002 nan 8.310 nan 0.000 0.473 408 G N 0.824 108.441 108.800 -1.972 0.000 2.660 408 G HA2 0.655 4.615 3.960 0.000 0.000 0.294 408 G HA3 0.655 4.615 3.960 0.000 0.000 0.294 408 G C -0.689 173.549 174.900 -1.103 0.000 1.369 408 G CA -0.531 43.806 45.100 -1.272 0.000 0.912 408 G HN 1.360 nan 8.290 nan 0.000 0.479 409 S N -0.627 114.810 115.700 -0.438 0.000 2.586 409 S HA 0.837 5.307 4.470 0.000 0.000 0.274 409 S C -0.528 174.264 174.600 0.320 0.000 1.281 409 S CA -0.578 57.466 58.200 -0.260 0.000 1.035 409 S CB 0.996 64.064 63.200 -0.220 0.000 0.962 409 S HN 1.490 nan 8.310 nan 0.000 0.512 410 F N -0.160 119.950 119.950 0.266 0.000 2.631 410 F HA 0.839 5.366 4.527 0.000 0.000 0.308 410 F C -0.949 175.025 175.800 0.290 0.000 1.097 410 F CA -1.235 56.971 58.000 0.344 0.000 0.952 410 F CB 0.489 39.746 39.000 0.428 0.000 1.307 410 F HN 0.451 nan 8.300 nan 0.000 0.450 411 V N 1.973 122.101 119.914 0.357 0.000 5.548 411 V HA 0.567 4.687 4.120 0.000 0.000 0.276 411 V C 0.507 176.718 176.094 0.194 0.000 1.512 411 V CA 0.086 62.483 62.300 0.161 0.000 0.718 411 V CB 1.085 33.037 31.823 0.214 0.000 1.393 411 V HN 1.291 nan 8.190 nan 0.000 0.415 412 L N -1.461 119.792 121.223 0.050 0.000 2.099 412 L HA -0.218 4.122 4.340 0.000 0.000 0.484 412 L C 1.293 178.176 176.870 0.023 0.000 0.718 412 L CA 2.619 57.481 54.840 0.036 0.000 3.119 412 L CB -1.916 40.172 42.059 0.048 0.000 0.745 412 L HN 0.699 nan 8.230 nan 0.000 0.741 413 T N -0.350 114.215 114.554 0.019 0.000 3.009 413 T HA 0.457 4.807 4.350 0.000 0.000 0.258 413 T C 1.463 176.165 174.700 0.004 0.000 1.063 413 T CA 1.292 63.397 62.100 0.007 0.000 1.139 413 T CB 0.005 68.869 68.868 -0.007 0.000 0.890 413 T HN 1.518 nan 8.240 nan 0.000 0.471 414 G N 0.997 109.801 108.800 0.007 0.000 2.143 414 G HA2 -0.190 3.771 3.960 0.000 0.000 0.249 414 G HA3 -0.190 3.771 3.960 0.000 0.000 0.249 414 G C -0.094 174.804 174.900 -0.003 0.000 0.981 414 G CA -0.201 44.902 45.100 0.005 0.000 0.665 414 G HN 0.391 nan 8.290 nan 0.000 0.528 415 L N 1.567 122.785 121.223 -0.008 0.000 2.421 415 L HA 0.483 4.823 4.340 0.000 0.000 0.263 415 L C 1.426 178.288 176.870 -0.013 0.000 1.122 415 L CA 0.078 54.907 54.840 -0.018 0.000 0.804 415 L CB 1.007 43.047 42.059 -0.031 0.000 1.150 415 L HN 0.308 nan 8.230 nan 0.000 0.457 416 D N -0.252 120.138 120.400 -0.017 0.000 2.328 416 D HA 0.038 4.678 4.640 0.000 0.000 0.221 416 D C 0.024 176.314 176.300 -0.016 0.000 1.072 416 D CA -0.043 53.949 54.000 -0.013 0.000 0.850 416 D CB -0.055 40.737 40.800 -0.013 0.000 0.922 416 D HN 0.421 nan 8.370 nan 0.000 0.516 417 c N -1.323 117.263 118.600 -0.023 0.000 3.285 417 c HA 0.718 5.288 4.570 0.000 0.000 0.320 417 c C -0.218 173.852 174.090 -0.033 0.000 1.411 417 c CA -1.350 54.962 56.329 -0.030 0.000 1.429 417 c CB 0.670 43.157 42.510 -0.039 0.000 1.812 417 c HN 0.078 nan 8.230 nan 0.000 0.454 418 I N 2.236 122.784 120.570 -0.037 0.000 2.325 418 I HA 0.305 4.475 4.170 0.000 0.000 0.291 418 I C 0.646 176.709 176.117 -0.090 0.000 1.019 418 I CA -0.043 61.236 61.300 -0.034 0.000 1.302 418 I CB 0.525 38.525 38.000 0.000 0.000 1.401 418 I HN 0.546 nan 8.210 nan 0.000 0.485 419 R N 8.265 128.702 120.500 -0.104 0.000 2.288 419 R HA 0.243 4.583 4.340 0.000 0.000 0.330 419 R C -2.360 173.780 176.300 -0.267 0.000 1.069 419 R CA -1.384 54.607 56.100 -0.183 0.000 0.941 419 R CB 0.685 30.885 30.300 -0.166 0.000 0.998 419 R HN 0.305 nan 8.270 nan 0.000 0.452 420 P HA 0.217 nan 4.420 nan 0.000 0.286 420 P C -0.608 176.487 177.300 -0.342 0.000 1.269 420 P CA -0.373 62.358 63.100 -0.615 0.000 0.787 420 P CB 1.106 32.055 31.700 -1.252 0.000 0.920 421 c N 3.586 121.981 118.600 -0.342 0.000 3.154 421 c HA 0.859 5.429 4.570 0.000 0.000 0.312 421 c C -0.387 173.518 174.090 -0.309 0.000 1.349 421 c CA -0.380 55.679 56.329 -0.451 0.000 1.518 421 c CB 1.341 43.033 42.510 -1.363 0.000 1.934 421 c HN 0.728 nan 8.230 nan 0.000 0.462 422 F N -0.524 119.239 119.950 -0.311 0.000 2.686 422 F HA 0.849 5.376 4.527 0.000 0.000 0.311 422 F C -1.633 174.297 175.800 0.217 0.000 1.128 422 F CA -1.237 56.576 58.000 -0.310 0.000 0.946 422 F CB 0.906 39.297 39.000 -1.016 0.000 1.336 422 F HN 0.841 nan 8.300 nan 0.000 0.457 423 W N 1.607 123.071 121.300 0.273 0.000 2.844 423 W HA 0.842 5.502 4.660 0.000 0.000 0.340 423 W C -2.355 174.279 176.519 0.191 0.000 1.093 423 W CA -1.580 55.881 57.345 0.193 0.000 1.212 423 W CB 1.052 30.624 29.460 0.186 0.000 1.422 423 W HN 0.538 nan 8.180 nan 0.000 0.515 424 V N 1.824 122.022 119.914 0.474 0.000 2.540 424 V HA 0.193 4.313 4.120 0.000 0.000 0.302 424 V C -0.159 176.194 176.094 0.433 0.000 1.035 424 V CA -0.793 61.651 62.300 0.240 0.000 0.873 424 V CB 1.681 33.405 31.823 -0.164 0.000 0.992 424 V HN 0.639 nan 8.190 nan 0.000 0.428 425 E N 4.699 125.206 120.200 0.512 0.000 2.194 425 E HA 0.388 4.738 4.350 0.000 0.000 0.284 425 E C -1.134 175.633 176.600 0.277 0.000 1.035 425 E CA -0.511 56.126 56.400 0.394 0.000 0.836 425 E CB 0.882 30.858 29.700 0.460 0.000 1.070 425 E HN 0.641 nan 8.360 nan 0.000 0.401 426 L N 7.151 128.505 121.223 0.218 0.000 2.314 426 L HA 0.351 4.691 4.340 0.000 0.000 0.275 426 L C -0.108 176.867 176.870 0.175 0.000 1.068 426 L CA -0.570 54.401 54.840 0.218 0.000 0.894 426 L CB 0.254 42.438 42.059 0.207 0.000 1.275 426 L HN 0.551 nan 8.230 nan 0.000 0.432 427 I N 3.812 124.483 120.570 0.168 0.000 2.471 427 I HA 0.219 4.389 4.170 0.000 0.000 0.286 427 I C 0.284 176.380 176.117 -0.034 0.000 1.079 427 I CA -0.134 61.204 61.300 0.063 0.000 1.398 427 I CB 0.324 38.340 38.000 0.026 0.000 1.403 427 I HN 0.486 nan 8.210 nan 0.000 0.530 428 R N 4.224 124.671 120.500 -0.088 0.000 2.750 428 R HA 0.798 5.138 4.340 0.000 0.000 0.281 428 R C 0.154 176.176 176.300 -0.463 0.000 0.972 428 R CA -0.478 55.478 56.100 -0.241 0.000 0.912 428 R CB 1.654 31.918 30.300 -0.060 0.000 1.187 428 R HN 0.918 nan 8.270 nan 0.000 0.464 429 G N 1.595 109.978 108.800 -0.695 0.000 2.445 429 G HA2 -0.209 3.751 3.960 0.000 0.000 0.212 429 G HA3 -0.209 3.751 3.960 0.000 0.000 0.212 429 G C -0.852 173.687 174.900 -0.601 0.000 1.217 429 G CA -0.786 43.786 45.100 -0.881 0.000 1.002 429 G HN 0.488 nan 8.290 nan 0.000 0.574 430 R N 1.541 121.748 120.500 -0.489 0.000 2.694 430 R HA 0.349 4.690 4.340 0.000 0.000 0.268 430 R C -1.110 175.029 176.300 -0.268 0.000 1.061 430 R CA -0.469 55.435 56.100 -0.325 0.000 1.133 430 R CB 0.684 30.844 30.300 -0.232 0.000 1.020 430 R HN 0.427 nan 8.270 nan 0.000 0.475 431 P HA 0.016 nan 4.420 nan 0.000 0.255 431 P C -0.119 177.045 177.300 -0.228 0.000 1.248 431 P CA 0.668 63.655 63.100 -0.187 0.000 0.807 431 P CB 0.524 32.156 31.700 -0.114 0.000 1.150 432 K N 0.151 120.330 120.400 -0.368 0.000 2.400 432 K HA 0.164 4.484 4.320 0.000 0.000 0.194 432 K C 0.811 177.188 176.600 -0.371 0.000 1.033 432 K CA 0.482 56.514 56.287 -0.425 0.000 1.021 432 K CB 0.703 32.646 32.500 -0.928 0.000 0.808 432 K HN 0.406 nan 8.250 nan 0.000 0.505 436 T N -0.548 113.819 114.554 -0.313 0.000 2.907 436 T HA 0.726 5.076 4.350 0.000 0.000 0.290 436 T C 1.257 175.761 174.700 -0.326 0.000 1.066 436 T CA -0.594 61.248 62.100 -0.431 0.000 1.012 436 T CB 1.155 69.396 68.868 -1.045 0.000 1.184 436 T HN 0.920 nan 8.240 nan 0.000 0.522 437 I N -2.026 118.434 120.570 -0.183 0.000 3.728 437 I HA 0.406 4.576 4.170 0.000 0.000 0.307 437 I C 0.389 176.519 176.117 0.022 0.000 1.276 437 I CA -0.822 60.465 61.300 -0.023 0.000 1.285 437 I CB -0.030 38.036 38.000 0.110 0.000 1.038 437 I HN 0.616 nan 8.210 nan 0.000 0.445 438 W N 0.909 122.164 121.300 -0.075 0.000 2.850 438 W HA 0.747 5.407 4.660 0.000 0.000 0.349 438 W C -1.276 175.176 176.519 -0.112 0.000 1.133 438 W CA -1.055 56.242 57.345 -0.080 0.000 1.117 438 W CB 0.553 29.967 29.460 -0.076 0.000 1.442 438 W HN -0.304 nan 8.180 nan 0.000 0.575 439 T N 1.649 116.338 114.554 0.226 0.000 2.971 439 T HA 0.466 4.816 4.350 0.000 0.000 0.304 439 T C -1.216 173.626 174.700 0.236 0.000 1.038 439 T CA -0.330 61.812 62.100 0.069 0.000 1.007 439 T CB 1.870 70.722 68.868 -0.028 0.000 1.055 439 T HN 0.587 nan 8.240 nan 0.000 0.451 440 S N 1.118 116.955 115.700 0.228 0.000 2.587 440 S HA 0.856 5.326 4.470 0.000 0.000 0.269 440 S C -1.199 173.464 174.600 0.105 0.000 1.154 440 S CA -0.401 57.895 58.200 0.159 0.000 0.824 440 S CB 1.597 64.890 63.200 0.156 0.000 1.118 440 S HN 1.147 nan 8.310 nan 0.000 0.462 441 G N 1.002 109.831 108.800 0.049 0.000 2.612 441 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 441 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 441 G C -0.680 174.235 174.900 0.025 0.000 1.336 441 G CA -0.434 44.699 45.100 0.055 0.000 0.953 441 G HN 0.729 nan 8.290 nan 0.000 0.482 442 S N -0.758 114.977 115.700 0.059 0.000 2.598 442 S HA 0.809 5.279 4.470 0.000 0.000 0.267 442 S C 0.468 175.102 174.600 0.056 0.000 1.189 442 S CA 0.047 58.271 58.200 0.039 0.000 1.010 442 S CB 1.130 64.376 63.200 0.077 0.000 1.084 442 S HN 1.589 nan 8.310 nan 0.000 0.541 443 S N -0.312 115.419 115.700 0.051 0.000 2.552 443 S HA 0.689 5.159 4.470 0.000 0.000 0.272 443 S C -1.126 173.512 174.600 0.063 0.000 1.150 443 S CA -1.026 57.222 58.200 0.080 0.000 0.849 443 S CB 0.528 63.730 63.200 0.002 0.000 1.113 443 S HN 0.815 nan 8.310 nan 0.000 0.458 444 I N -0.531 120.102 120.570 0.105 0.000 2.969 444 I HA 0.931 5.101 4.170 0.000 0.000 0.307 444 I C -0.729 175.387 176.117 -0.002 0.000 1.149 444 I CA -0.931 60.363 61.300 -0.009 0.000 1.008 444 I CB 2.253 40.292 38.000 0.065 0.000 1.232 444 I HN 0.928 nan 8.210 nan 0.000 0.435 445 S N 2.180 117.712 115.700 -0.280 0.000 2.556 445 S HA 0.838 5.309 4.470 0.000 0.000 0.271 445 S C -1.311 172.895 174.600 -0.656 0.000 1.135 445 S CA -0.600 57.503 58.200 -0.162 0.000 0.858 445 S CB 1.831 65.177 63.200 0.244 0.000 1.114 445 S HN 0.572 nan 8.310 nan 0.000 0.468 446 F N -0.486 119.187 119.950 -0.460 0.000 2.629 446 F HA 0.793 5.320 4.527 0.000 0.000 0.316 446 F C -0.033 175.635 175.800 -0.220 0.000 1.081 446 F CA -0.848 56.942 58.000 -0.350 0.000 0.954 446 F CB 1.772 40.474 39.000 -0.496 0.000 1.337 446 F HN 0.824 nan 8.300 nan 0.000 0.474 447 c N 0.368 119.056 118.600 0.147 0.000 2.779 447 c HA 0.669 5.239 4.570 0.000 0.000 0.314 447 c C 1.522 175.596 174.090 -0.027 0.000 1.231 447 c CA -0.300 56.038 56.329 0.016 0.000 1.652 447 c CB 1.306 43.670 42.510 -0.243 0.000 2.198 447 c HN 1.086 nan 8.230 nan 0.000 0.483 448 G N 0.766 109.383 108.800 -0.305 0.000 3.029 448 G HA2 0.067 4.027 3.960 0.000 0.000 0.206 448 G HA3 0.067 4.027 3.960 0.000 0.000 0.206 448 G C 0.238 174.779 174.900 -0.598 0.000 1.295 448 G CA 1.809 46.489 45.100 -0.700 0.000 0.767 448 G HN 1.541 nan 8.290 nan 0.000 0.832 449 V N -0.781 118.901 119.914 -0.387 0.000 3.322 449 V HA -0.171 3.949 4.120 0.000 0.000 0.477 449 V C 0.774 176.699 176.094 -0.281 0.000 0.682 449 V CA 0.557 62.688 62.300 -0.282 0.000 2.020 449 V CB -1.103 30.591 31.823 -0.215 0.000 2.473 449 V HN 0.793 nan 8.190 nan 0.000 0.500 450 N N 1.602 120.188 118.700 -0.190 0.000 2.197 450 N HA 0.009 4.750 4.740 0.000 0.000 0.184 450 N C 1.215 176.654 175.510 -0.119 0.000 1.030 450 N CA 1.197 54.155 53.050 -0.154 0.000 0.851 450 N CB -0.045 38.375 38.487 -0.111 0.000 1.003 450 N HN 1.053 nan 8.380 nan 0.000 0.430 451 S N -0.229 115.417 115.700 -0.090 0.000 2.650 451 S HA 0.052 4.522 4.470 0.000 0.000 0.251 451 S C 0.079 174.647 174.600 -0.053 0.000 1.325 451 S CA -0.405 57.761 58.200 -0.057 0.000 0.967 451 S CB 0.238 63.416 63.200 -0.037 0.000 1.000 451 S HN 0.213 nan 8.310 nan 0.000 0.584 452 D N -1.566 118.821 120.400 -0.021 0.000 2.384 452 D HA 0.681 5.321 4.640 0.000 0.000 0.250 452 D C 0.032 176.349 176.300 0.028 0.000 1.029 452 D CA -0.361 53.639 54.000 -0.001 0.000 0.990 452 D CB 1.864 42.673 40.800 0.015 0.000 1.175 452 D HN 0.647 nan 8.370 nan 0.000 0.532 453 T N -0.673 113.920 114.554 0.066 0.000 2.602 453 T HA 0.718 5.068 4.350 0.000 0.000 0.235 453 T C -0.822 173.965 174.700 0.146 0.000 0.882 453 T CA -0.612 61.560 62.100 0.121 0.000 1.123 453 T CB 0.735 69.705 68.868 0.171 0.000 1.662 453 T HN 0.271 nan 8.240 nan 0.000 0.536 454 V N -0.348 119.699 119.914 0.223 0.000 3.000 454 V HA 0.695 4.815 4.120 0.000 0.000 0.300 454 V C 0.135 176.441 176.094 0.353 0.000 1.251 454 V CA -1.233 61.197 62.300 0.216 0.000 0.972 454 V CB 1.457 33.353 31.823 0.122 0.000 1.065 454 V HN 1.141 nan 8.190 nan 0.000 0.431 455 G N 0.553 109.540 108.800 0.311 0.000 2.504 455 G HA2 0.650 4.610 3.960 0.000 0.000 0.288 455 G HA3 0.650 4.610 3.960 0.000 0.000 0.288 455 G C -1.389 173.764 174.900 0.421 0.000 1.182 455 G CA -0.039 45.297 45.100 0.394 0.000 0.894 455 G HN 0.856 nan 8.290 nan 0.000 0.521 456 W N -1.386 119.987 121.300 0.121 0.000 2.759 456 W HA 0.502 5.162 4.660 0.000 0.000 0.444 456 W C -1.035 175.395 176.519 -0.148 0.000 0.902 456 W CA -0.873 56.352 57.345 -0.199 0.000 1.133 456 W CB 0.787 29.771 29.460 -0.793 0.000 1.467 456 W HN 0.719 nan 8.180 nan 0.000 0.599 457 S N 1.323 116.682 115.700 -0.569 0.000 2.594 457 S HA 0.616 5.086 4.470 0.000 0.000 0.296 457 S C -1.567 172.692 174.600 -0.569 0.000 1.124 457 S CA -0.391 57.591 58.200 -0.363 0.000 1.011 457 S CB 0.492 63.473 63.200 -0.365 0.000 1.016 457 S HN 0.325 nan 8.310 nan 0.000 0.485 458 W N 6.635 127.975 121.300 0.067 0.000 1.950 458 W HA 0.280 4.941 4.660 0.000 0.000 0.289 458 W C -2.605 173.973 176.519 0.099 0.000 0.883 458 W CA -1.731 55.678 57.345 0.106 0.000 2.031 458 W CB 0.877 30.519 29.460 0.303 0.000 2.266 458 W HN 0.537 nan 8.180 nan 0.000 0.400 459 P HA -0.039 nan 4.420 nan 0.000 0.273 459 P C 0.761 178.160 177.300 0.164 0.000 1.250 459 P CA 0.394 63.581 63.100 0.146 0.000 0.793 459 P CB 1.661 33.391 31.700 0.049 0.000 1.011 460 D N 0.868 121.373 120.400 0.174 0.000 2.103 460 D HA -0.140 4.500 4.640 0.000 0.000 0.190 460 D C 1.357 177.741 176.300 0.141 0.000 0.997 460 D CA 2.577 56.675 54.000 0.164 0.000 0.833 460 D CB -0.773 40.137 40.800 0.183 0.000 0.961 460 D HN 0.692 nan 8.370 nan 0.000 0.447 461 G N -0.818 108.063 108.800 0.135 0.000 2.141 461 G HA2 -0.101 3.859 3.960 0.000 0.000 0.242 461 G HA3 -0.101 3.859 3.960 0.000 0.000 0.242 461 G C 0.254 175.237 174.900 0.139 0.000 0.982 461 G CA 0.448 45.616 45.100 0.112 0.000 0.662 461 G HN 0.790 nan 8.290 nan 0.000 0.527 462 A N -0.258 122.672 122.820 0.182 0.000 2.293 462 A HA 0.732 5.052 4.320 0.000 0.000 0.302 462 A C 0.228 177.966 177.584 0.257 0.000 1.119 462 A CA -0.263 51.924 52.037 0.250 0.000 0.823 462 A CB 0.633 19.840 19.000 0.345 0.000 1.097 462 A HN 0.368 nan 8.150 nan 0.000 0.491 463 E N 1.330 121.711 120.200 0.302 0.000 2.081 463 E HA 0.414 4.764 4.350 0.000 0.000 0.281 463 E C -0.903 175.911 176.600 0.356 0.000 0.986 463 E CA -0.069 56.480 56.400 0.248 0.000 0.796 463 E CB 0.823 30.628 29.700 0.175 0.000 1.085 463 E HN 0.516 nan 8.360 nan 0.000 0.398 464 L N 4.169 125.544 121.223 0.252 0.000 2.358 464 L HA 0.535 4.875 4.340 0.000 0.000 0.268 464 L C -1.568 175.403 176.870 0.167 0.000 1.032 464 L CA -2.008 52.970 54.840 0.229 0.000 0.805 464 L CB 0.480 42.553 42.059 0.023 0.000 1.253 464 L HN 0.410 nan 8.230 nan 0.000 0.452 465 P HA 0.257 nan 4.420 nan 0.000 0.274 465 P C -0.850 176.735 177.300 0.475 0.000 1.246 465 P CA -0.339 62.892 63.100 0.218 0.000 0.795 465 P CB 0.742 32.519 31.700 0.129 0.000 1.006 466 F N -0.233 119.884 119.950 0.278 0.000 2.291 466 F HA 0.130 4.657 4.527 0.000 0.000 0.305 466 F C 2.160 178.044 175.800 0.140 0.000 1.171 466 F CA -0.878 57.253 58.000 0.218 0.000 1.090 466 F CB -0.888 38.267 39.000 0.257 0.000 1.436 466 F HN 0.232 nan 8.300 nan 0.000 0.509 467 T N 1.795 116.468 114.554 0.198 0.000 3.118 467 T HA 0.008 4.358 4.350 0.000 0.000 0.269 467 T C 0.724 175.510 174.700 0.143 0.000 1.166 467 T CA 0.721 62.883 62.100 0.103 0.000 1.073 467 T CB -1.035 67.841 68.868 0.013 0.000 0.884 467 T HN 0.341 nan 8.240 nan 0.000 0.550 468 I N 0.000 120.722 120.570 0.254 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.450 61.300 0.251 0.000 1.566 468 I CB 0.000 38.099 38.000 0.164 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494