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 2hty_1_C 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 0.000 176.036 176.094 -0.096 0.000 1.182 83 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 83 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 84 K N 3.520 123.888 120.400 -0.054 0.000 2.484 84 K HA 0.260 4.580 4.320 0.000 0.000 0.280 84 K C -0.255 176.334 176.600 -0.018 0.000 1.013 84 K CA -0.387 55.878 56.287 -0.036 0.000 1.029 84 K CB 0.458 32.950 32.500 -0.013 0.000 0.902 84 K HN 0.394 nan 8.250 nan 0.000 0.481 85 L N 2.902 124.123 121.223 -0.003 0.000 2.534 85 L HA -0.003 4.337 4.340 0.000 0.000 0.271 85 L C -0.066 176.826 176.870 0.037 0.000 1.178 85 L CA 0.811 55.667 54.840 0.026 0.000 0.907 85 L CB 0.111 42.203 42.059 0.056 0.000 1.164 85 L HN 0.764 nan 8.230 nan 0.000 0.482 86 A N 3.662 126.501 122.820 0.033 0.000 2.289 86 A HA 0.622 4.942 4.320 0.000 0.000 0.298 86 A C 0.727 178.335 177.584 0.040 0.000 1.208 86 A CA 0.073 52.130 52.037 0.034 0.000 0.845 86 A CB 0.472 19.486 19.000 0.023 0.000 1.125 86 A HN 0.868 nan 8.150 nan 0.000 0.517 87 G N 1.214 110.041 108.800 0.046 0.000 4.291 87 G HA2 0.191 4.151 3.960 0.000 0.000 0.304 87 G HA3 0.191 4.151 3.960 0.000 0.000 0.304 87 G C 0.431 175.343 174.900 0.020 0.000 1.264 87 G CA 0.170 45.295 45.100 0.042 0.000 1.039 87 G HN 0.933 nan 8.290 nan 0.000 0.578 88 N N -0.645 118.063 118.700 0.014 0.000 2.415 88 N HA -0.012 4.728 4.740 0.000 0.000 0.176 88 N C 1.409 176.916 175.510 -0.005 0.000 1.042 88 N CA 0.224 53.276 53.050 0.002 0.000 0.902 88 N CB 0.146 38.636 38.487 0.005 0.000 0.986 88 N HN 0.240 nan 8.380 nan 0.000 0.447 89 S N -0.127 115.573 115.700 -0.001 0.000 2.634 89 S HA 0.364 4.834 4.470 0.000 0.000 0.261 89 S C 0.122 174.713 174.600 -0.015 0.000 1.271 89 S CA -0.789 57.406 58.200 -0.008 0.000 0.985 89 S CB 1.407 64.604 63.200 -0.006 0.000 0.968 89 S HN 0.115 nan 8.310 nan 0.000 0.568 90 S N -0.175 115.511 115.700 -0.023 0.000 2.747 90 S HA 0.509 4.979 4.470 0.000 0.000 0.300 90 S C -0.050 174.521 174.600 -0.049 0.000 1.121 90 S CA -0.891 57.286 58.200 -0.038 0.000 0.995 90 S CB 0.393 63.568 63.200 -0.043 0.000 1.113 90 S HN 0.617 nan 8.310 nan 0.000 0.547 91 L N 1.400 122.565 121.223 -0.096 0.000 2.485 91 L HA 0.107 4.447 4.340 0.000 0.000 0.275 91 L C -0.039 176.816 176.870 -0.025 0.000 1.207 91 L CA -0.410 54.351 54.840 -0.132 0.000 0.855 91 L CB -0.134 41.694 42.059 -0.384 0.000 1.114 91 L HN 0.650 nan 8.230 nan 0.000 0.485 92 c N 4.133 122.712 118.600 -0.035 0.000 2.644 92 c HA 0.230 4.800 4.570 0.000 0.000 0.417 92 c C -1.489 172.619 174.090 0.030 0.000 1.304 92 c CA -1.058 55.254 56.329 -0.029 0.000 2.035 92 c CB -0.197 42.251 42.510 -0.103 0.000 2.673 92 c HN 0.545 nan 8.230 nan 0.000 0.602 93 P HA 0.464 nan 4.420 nan 0.000 0.275 93 P C -0.795 176.351 177.300 -0.258 0.000 1.228 93 P CA 0.285 63.321 63.100 -0.106 0.000 0.786 93 P CB 0.660 32.305 31.700 -0.092 0.000 0.927 94 I N -1.620 118.695 120.570 -0.425 0.000 3.102 94 I HA 0.475 4.646 4.170 0.000 0.000 0.310 94 I C -0.021 175.836 176.117 -0.434 0.000 1.246 94 I CA -0.974 60.032 61.300 -0.491 0.000 0.979 94 I CB 2.306 39.839 38.000 -0.778 0.000 1.267 94 I HN 0.017 nan 8.210 nan 0.000 0.451 95 N N 1.402 119.878 118.700 -0.373 0.000 2.317 95 N HA 0.374 5.114 4.740 0.000 0.000 0.199 95 N C 0.263 175.684 175.510 -0.149 0.000 1.145 95 N CA 0.568 53.502 53.050 -0.194 0.000 0.882 95 N CB 1.901 40.313 38.487 -0.126 0.000 1.113 95 N HN 0.943 nan 8.380 nan 0.000 0.486 96 G N -0.361 108.159 108.800 -0.465 0.000 2.561 96 G HA2 0.461 4.421 3.960 0.000 0.000 0.310 96 G HA3 0.461 4.421 3.960 0.000 0.000 0.310 96 G C -2.214 172.178 174.900 -0.847 0.000 1.292 96 G CA -0.756 44.068 45.100 -0.460 0.000 0.811 96 G HN 0.063 nan 8.290 nan 0.000 0.482 97 W N 0.216 121.496 121.300 -0.033 0.000 2.683 97 W HA 0.727 5.387 4.660 0.000 0.000 0.329 97 W C 0.128 176.750 176.519 0.172 0.000 1.037 97 W CA -0.662 56.711 57.345 0.045 0.000 1.232 97 W CB 2.251 31.808 29.460 0.161 0.000 1.390 97 W HN 0.757 nan 8.180 nan 0.000 0.465 98 A N 2.713 125.699 122.820 0.275 0.000 2.301 98 A HA 0.716 5.036 4.320 0.000 0.000 0.312 98 A C -0.040 177.623 177.584 0.131 0.000 1.182 98 A CA -0.815 51.344 52.037 0.203 0.000 0.826 98 A CB 0.330 19.380 19.000 0.083 0.000 1.134 98 A HN 0.808 nan 8.150 nan 0.000 0.501 99 V N 0.741 120.605 119.914 -0.083 0.000 2.720 99 V HA 0.003 4.123 4.120 0.000 0.000 0.307 99 V C 0.647 176.549 176.094 -0.320 0.000 1.071 99 V CA 0.650 62.552 62.300 -0.662 0.000 1.199 99 V CB -0.498 30.811 31.823 -0.856 0.000 0.900 99 V HN 0.935 nan 8.190 nan 0.000 0.494 100 Y N 2.746 122.707 120.300 -0.565 0.000 2.664 100 Y HA 0.374 4.924 4.550 0.000 0.000 0.278 100 Y C 1.202 176.952 175.900 -0.250 0.000 1.130 100 Y CA 0.549 58.486 58.100 -0.273 0.000 1.260 100 Y CB 0.667 39.054 38.460 -0.121 0.000 1.369 100 Y HN 1.039 nan 8.280 nan 0.000 0.499 101 S N -0.173 115.319 115.700 -0.348 0.000 2.611 101 S HA 0.530 5.000 4.470 0.000 0.000 0.268 101 S C -1.509 172.928 174.600 -0.272 0.000 1.156 101 S CA -1.028 56.978 58.200 -0.324 0.000 0.817 101 S CB 2.591 65.614 63.200 -0.295 0.000 1.122 101 S HN 0.142 nan 8.310 nan 0.000 0.466 102 K N 0.614 120.909 120.400 -0.175 0.000 2.606 102 K HA 0.274 4.594 4.320 0.000 0.000 0.259 102 K C -1.027 175.537 176.600 -0.060 0.000 1.001 102 K CA -0.294 55.940 56.287 -0.089 0.000 0.881 102 K CB 1.144 33.615 32.500 -0.048 0.000 1.288 102 K HN 0.750 nan 8.250 nan 0.000 0.452 103 D N 2.881 123.254 120.400 -0.046 0.000 2.333 103 D HA -0.049 4.591 4.640 0.000 0.000 0.208 103 D C -0.003 176.281 176.300 -0.028 0.000 0.984 103 D CA 0.411 54.378 54.000 -0.055 0.000 0.873 103 D CB -0.251 40.499 40.800 -0.084 0.000 0.935 103 D HN 0.803 nan 8.370 nan 0.000 0.521 104 N N -0.518 118.187 118.700 0.008 0.000 2.678 104 N HA -0.300 4.440 4.740 0.000 0.000 0.250 104 N C 0.959 176.480 175.510 0.018 0.000 1.136 104 N CA 0.655 53.724 53.050 0.032 0.000 0.757 104 N CB -1.141 37.364 38.487 0.031 0.000 1.135 104 N HN 0.370 nan 8.380 nan 0.000 0.565 105 S N 0.262 115.954 115.700 -0.013 0.000 2.381 105 S HA -0.275 4.195 4.470 0.000 0.000 0.230 105 S C 1.588 176.188 174.600 0.001 0.000 1.052 105 S CA 1.643 59.819 58.200 -0.040 0.000 1.068 105 S CB -0.477 62.669 63.200 -0.090 0.000 0.918 105 S HN 0.465 nan 8.310 nan 0.000 0.448 106 I N 1.672 122.275 120.570 0.056 0.000 2.226 106 I HA -0.165 4.005 4.170 0.000 0.000 0.245 106 I C 3.148 179.400 176.117 0.226 0.000 1.100 106 I CA 1.472 62.854 61.300 0.137 0.000 1.374 106 I CB -0.383 37.720 38.000 0.171 0.000 1.057 106 I HN 0.250 nan 8.210 nan 0.000 0.413 107 R N 0.828 121.426 120.500 0.164 0.000 2.083 107 R HA -0.134 4.206 4.340 0.000 0.000 0.237 107 R C 2.314 178.635 176.300 0.035 0.000 1.137 107 R CA 1.529 57.706 56.100 0.129 0.000 0.951 107 R CB -0.338 30.017 30.300 0.093 0.000 0.851 107 R HN 0.336 nan 8.270 nan 0.000 0.434 108 I N -0.242 120.335 120.570 0.010 0.000 2.394 108 I HA -0.136 4.034 4.170 0.000 0.000 0.251 108 I C 2.318 178.395 176.117 -0.067 0.000 1.136 108 I CA 1.232 62.511 61.300 -0.035 0.000 1.425 108 I CB -0.529 37.447 38.000 -0.041 0.000 1.079 108 I HN 0.316 nan 8.210 nan 0.000 0.425 109 G N -0.282 108.493 108.800 -0.042 0.000 2.586 109 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 109 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 109 G C 1.678 176.500 174.900 -0.131 0.000 1.128 109 G CA 0.864 45.923 45.100 -0.068 0.000 0.774 109 G HN 0.363 nan 8.290 nan 0.000 0.543 110 S N -0.456 115.091 115.700 -0.254 0.000 2.402 110 S HA -0.039 4.431 4.470 0.000 0.000 0.229 110 S C 2.081 176.465 174.600 -0.359 0.000 1.021 110 S CA 1.912 59.745 58.200 -0.611 0.000 0.974 110 S CB -0.101 62.690 63.200 -0.681 0.000 0.800 110 S HN 0.570 nan 8.310 nan 0.000 0.484 111 K N -0.746 119.523 120.400 -0.220 0.000 2.424 111 K HA 0.251 4.571 4.320 0.000 0.000 0.200 111 K C 1.045 177.576 176.600 -0.115 0.000 1.279 111 K CA 0.467 56.662 56.287 -0.153 0.000 0.918 111 K CB -0.052 32.375 32.500 -0.121 0.000 1.287 111 K HN 0.298 nan 8.250 nan 0.000 0.502 112 G N 1.030 109.767 108.800 -0.106 0.000 2.634 112 G HA2 0.054 4.014 3.960 0.000 0.000 0.255 112 G HA3 0.054 4.014 3.960 0.000 0.000 0.255 112 G C -0.793 174.032 174.900 -0.125 0.000 1.205 112 G CA -0.381 44.667 45.100 -0.087 0.000 0.884 112 G HN 0.267 nan 8.290 nan 0.000 0.549 113 D N 0.581 120.899 120.400 -0.136 0.000 2.517 113 D HA 0.258 4.898 4.640 0.000 0.000 0.220 113 D C -0.118 175.929 176.300 -0.420 0.000 1.158 113 D CA 0.196 54.032 54.000 -0.273 0.000 0.992 113 D CB 1.055 41.666 40.800 -0.315 0.000 1.058 113 D HN -0.035 nan 8.370 nan 0.000 0.516 114 V N 2.524 122.239 119.914 -0.332 0.000 2.459 114 V HA 0.308 4.428 4.120 0.000 0.000 0.295 114 V C 0.444 176.360 176.094 -0.297 0.000 1.029 114 V CA -0.930 61.170 62.300 -0.332 0.000 0.874 114 V CB 1.175 32.876 31.823 -0.203 0.000 0.985 114 V HN 0.269 nan 8.190 nan 0.000 0.438 115 F N 2.790 122.598 119.950 -0.238 0.000 2.563 115 F HA 0.151 4.678 4.527 0.000 0.000 0.363 115 F C 0.665 176.350 175.800 -0.193 0.000 1.123 115 F CA 0.255 58.135 58.000 -0.200 0.000 1.307 115 F CB 0.945 39.812 39.000 -0.222 0.000 1.115 115 F HN 0.348 nan 8.300 nan 0.000 0.592 116 V N 7.020 127.006 119.914 0.119 0.000 2.432 116 V HA 0.469 4.589 4.120 0.000 0.000 0.271 116 V C -0.187 175.940 176.094 0.055 0.000 1.046 116 V CA -0.294 62.031 62.300 0.041 0.000 0.945 116 V CB 0.044 31.903 31.823 0.060 0.000 0.992 116 V HN 0.627 nan 8.190 nan 0.000 0.471 117 I N 5.148 125.720 120.570 0.002 0.000 3.445 117 I HA 0.856 5.026 4.170 0.000 0.000 0.303 117 I C -0.834 175.290 176.117 0.012 0.000 1.129 117 I CA -1.325 59.967 61.300 -0.014 0.000 0.989 117 I CB 2.429 40.331 38.000 -0.163 0.000 1.314 117 I HN 0.428 nan 8.210 nan 0.000 0.488 118 R N 1.132 121.645 120.500 0.023 0.000 2.680 118 R HA 0.244 4.584 4.340 0.000 0.000 0.269 118 R C -1.332 174.983 176.300 0.025 0.000 1.026 118 R CA -0.390 55.709 56.100 -0.001 0.000 0.889 118 R CB 1.451 31.741 30.300 -0.017 0.000 1.241 118 R HN 0.932 nan 8.270 nan 0.000 0.463 119 E N 0.515 120.722 120.200 0.011 0.000 2.246 119 E HA -0.145 4.205 4.350 0.000 0.000 0.173 119 E C -2.027 174.537 176.600 -0.059 0.000 1.532 119 E CA 0.163 56.625 56.400 0.103 0.000 0.672 119 E CB -0.991 28.889 29.700 0.299 0.000 1.078 119 E HN 0.228 nan 8.360 nan 0.000 0.338 120 P HA 0.080 nan 4.420 nan 0.000 0.231 120 P C -0.333 176.481 177.300 -0.811 0.000 1.811 120 P CA -0.395 62.497 63.100 -0.346 0.000 1.051 120 P CB -0.816 30.758 31.700 -0.210 0.000 1.951 121 F N 1.345 120.767 119.950 -0.880 0.000 2.418 121 F HA 0.468 4.995 4.527 0.000 0.000 0.341 121 F C 0.004 175.455 175.800 -0.581 0.000 1.120 121 F CA -1.356 55.865 58.000 -1.299 0.000 1.232 121 F CB 0.192 38.931 39.000 -0.434 0.000 1.175 121 F HN -0.037 nan 8.300 nan 0.000 0.569 122 I N 2.328 122.695 120.570 -0.337 0.000 2.498 122 I HA 0.435 4.605 4.170 0.000 0.000 0.301 122 I C -0.091 176.091 176.117 0.108 0.000 0.984 122 I CA -0.617 60.526 61.300 -0.262 0.000 1.204 122 I CB 1.784 39.251 38.000 -0.888 0.000 1.362 122 I HN 0.797 nan 8.210 nan 0.000 0.471 123 S N 4.118 119.981 115.700 0.271 0.000 2.536 123 S HA 0.602 5.072 4.470 0.000 0.000 0.271 123 S C -1.166 173.812 174.600 0.630 0.000 1.134 123 S CA -0.470 58.053 58.200 0.539 0.000 0.897 123 S CB 1.227 64.835 63.200 0.680 0.000 1.094 123 S HN 0.684 nan 8.310 nan 0.000 0.473 124 c N 2.609 121.542 118.600 0.554 0.000 2.562 124 c HA 0.935 5.505 4.570 0.000 0.000 0.332 124 c C 1.032 175.206 174.090 0.138 0.000 1.201 124 c CA -0.556 56.020 56.329 0.413 0.000 1.803 124 c CB 1.198 43.900 42.510 0.320 0.000 2.328 124 c HN 1.012 nan 8.230 nan 0.000 0.500 125 S N 0.374 116.023 115.700 -0.086 0.000 2.589 125 S HA 0.349 4.819 4.470 0.000 0.000 0.272 125 S C 0.782 175.252 174.600 -0.217 0.000 1.096 125 S CA -0.089 57.760 58.200 -0.585 0.000 0.985 125 S CB -0.017 62.471 63.200 -1.187 0.000 1.278 125 S HN 0.925 nan 8.310 nan 0.000 0.528 126 H N 0.082 118.930 119.070 -0.369 0.000 2.539 126 H HA 0.438 4.994 4.556 0.000 0.000 0.269 126 H C 0.979 176.256 175.328 -0.086 0.000 0.980 126 H CA 0.189 56.156 56.048 -0.134 0.000 1.152 126 H CB -0.348 29.371 29.762 -0.071 0.000 1.407 126 H HN 0.466 nan 8.280 nan 0.000 0.564 127 L N -0.111 120.827 121.223 -0.475 0.000 2.815 127 L HA 0.242 4.582 4.340 0.000 0.000 0.241 127 L C 0.346 177.140 176.870 -0.128 0.000 1.047 127 L CA 0.089 54.730 54.840 -0.331 0.000 0.939 127 L CB 0.654 42.439 42.059 -0.458 0.000 1.490 127 L HN 0.194 nan 8.230 nan 0.000 0.510 128 E N -0.943 119.214 120.200 -0.071 0.000 2.446 128 E HA 0.498 4.848 4.350 0.000 0.000 0.276 128 E C -1.599 175.089 176.600 0.146 0.000 0.969 128 E CA -0.854 55.572 56.400 0.043 0.000 0.800 128 E CB 2.275 32.004 29.700 0.047 0.000 1.341 128 E HN -0.118 nan 8.360 nan 0.000 0.460 129 c N 0.589 119.288 118.600 0.164 0.000 2.456 129 c HA 0.694 5.264 4.570 0.000 0.000 0.325 129 c C -0.304 173.849 174.090 0.106 0.000 1.217 129 c CA -0.465 55.994 56.329 0.216 0.000 1.687 129 c CB 0.691 43.361 42.510 0.266 0.000 2.270 129 c HN 0.637 nan 8.230 nan 0.000 0.499 130 R N 0.613 121.158 120.500 0.076 0.000 2.837 130 R HA 0.638 4.978 4.340 0.000 0.000 0.271 130 R C -1.153 174.989 176.300 -0.263 0.000 0.993 130 R CA -0.545 55.444 56.100 -0.185 0.000 0.931 130 R CB 1.958 31.980 30.300 -0.465 0.000 1.206 130 R HN 0.607 nan 8.270 nan 0.000 0.474 131 T N 2.211 116.527 114.554 -0.396 0.000 2.756 131 T HA 0.441 4.791 4.350 0.000 0.000 0.290 131 T C -0.865 173.479 174.700 -0.595 0.000 0.985 131 T CA -0.261 61.620 62.100 -0.364 0.000 0.955 131 T CB 0.128 68.871 68.868 -0.209 0.000 0.930 131 T HN 0.160 nan 8.240 nan 0.000 0.451 132 F N 4.088 123.582 119.950 -0.760 0.000 2.399 132 F HA 0.769 5.296 4.527 0.000 0.000 0.328 132 F C 0.034 175.277 175.800 -0.928 0.000 1.084 132 F CA -1.012 56.347 58.000 -1.070 0.000 1.053 132 F CB 1.056 39.174 39.000 -1.470 0.000 1.209 132 F HN 0.555 nan 8.300 nan 0.000 0.502 133 F N -0.409 119.253 119.950 -0.480 0.000 2.719 133 F HA 0.677 5.204 4.527 0.000 0.000 0.309 133 F C -2.340 173.324 175.800 -0.228 0.000 1.138 133 F CA -1.722 56.073 58.000 -0.342 0.000 0.943 133 F CB 0.822 39.642 39.000 -0.300 0.000 1.304 133 F HN 0.205 nan 8.300 nan 0.000 0.445 134 L N 2.087 123.388 121.223 0.130 0.000 2.317 134 L HA 0.807 5.147 4.340 0.000 0.000 0.281 134 L C -0.206 176.737 176.870 0.122 0.000 1.024 134 L CA -0.681 54.201 54.840 0.071 0.000 0.810 134 L CB 2.235 44.349 42.059 0.092 0.000 1.240 134 L HN 0.979 nan 8.230 nan 0.000 0.427 135 T N -1.807 112.769 114.554 0.036 0.000 2.907 135 T HA 0.280 4.630 4.350 0.000 0.000 0.292 135 T C 0.130 174.847 174.700 0.028 0.000 1.043 135 T CA -0.831 61.264 62.100 -0.009 0.000 1.003 135 T CB 2.164 70.871 68.868 -0.268 0.000 1.084 135 T HN 0.425 nan 8.240 nan 0.000 0.483 136 Q N 0.628 120.474 119.800 0.077 0.000 2.365 136 Q HA 0.202 4.542 4.340 0.000 0.000 0.203 136 Q C 1.324 177.397 176.000 0.122 0.000 0.929 136 Q CA 0.740 56.617 55.803 0.124 0.000 0.948 136 Q CB 0.134 28.953 28.738 0.135 0.000 1.043 136 Q HN 1.305 nan 8.270 nan 0.000 0.505 137 G N 0.902 109.752 108.800 0.084 0.000 2.272 137 G HA2 -0.184 3.776 3.960 0.000 0.000 0.280 137 G HA3 -0.184 3.776 3.960 0.000 0.000 0.280 137 G C -0.061 174.929 174.900 0.149 0.000 1.067 137 G CA 0.388 45.557 45.100 0.115 0.000 0.902 137 G HN 0.543 nan 8.290 nan 0.000 0.500 138 A N -0.640 122.315 122.820 0.225 0.000 2.556 138 A HA 0.918 5.238 4.320 0.000 0.000 0.294 138 A C -0.388 177.292 177.584 0.160 0.000 1.091 138 A CA -0.805 51.333 52.037 0.167 0.000 0.704 138 A CB 1.452 20.541 19.000 0.149 0.000 1.300 138 A HN 0.819 nan 8.150 nan 0.000 0.406 139 L N 1.177 122.421 121.223 0.035 0.000 2.334 139 L HA 0.474 4.814 4.340 0.000 0.000 0.273 139 L C -0.386 176.415 176.870 -0.115 0.000 1.013 139 L CA -0.815 53.975 54.840 -0.083 0.000 0.816 139 L CB 1.590 43.547 42.059 -0.170 0.000 1.278 139 L HN 0.656 nan 8.230 nan 0.000 0.431 140 L N 2.859 123.974 121.223 -0.180 0.000 2.514 140 L HA -0.028 4.312 4.340 0.000 0.000 0.280 140 L C 0.971 177.719 176.870 -0.205 0.000 1.223 140 L CA 0.270 54.940 54.840 -0.284 0.000 0.864 140 L CB -0.155 41.753 42.059 -0.252 0.000 1.118 140 L HN 0.769 nan 8.230 nan 0.000 0.494 141 N N 0.874 119.435 118.700 -0.232 0.000 2.776 141 N HA -0.197 4.543 4.740 0.000 0.000 0.250 141 N C -0.651 174.814 175.510 -0.074 0.000 1.112 141 N CA 1.150 54.140 53.050 -0.100 0.000 0.733 141 N CB -0.727 37.704 38.487 -0.094 0.000 1.097 141 N HN 0.825 nan 8.380 nan 0.000 0.558 142 D N -0.513 119.843 120.400 -0.074 0.000 2.527 142 D HA 0.303 4.943 4.640 0.000 0.000 0.233 142 D C 1.275 177.552 176.300 -0.038 0.000 1.063 142 D CA -0.565 53.413 54.000 -0.038 0.000 0.880 142 D CB 0.981 41.781 40.800 -0.000 0.000 1.457 142 D HN 0.124 nan 8.370 nan 0.000 0.475 143 K N 1.339 121.682 120.400 -0.095 0.000 2.281 143 K HA -0.187 4.133 4.320 0.000 0.000 0.203 143 K C 0.849 177.353 176.600 -0.161 0.000 1.046 143 K CA 1.151 57.353 56.287 -0.142 0.000 0.938 143 K CB -0.178 32.188 32.500 -0.224 0.000 0.737 143 K HN 0.473 nan 8.250 nan 0.000 0.458 144 H N 1.153 120.231 119.070 0.013 0.000 2.563 144 H HA 0.036 4.592 4.556 0.000 0.000 0.272 144 H C 1.474 176.826 175.328 0.040 0.000 1.005 144 H CA 1.211 57.269 56.048 0.016 0.000 1.171 144 H CB 0.263 30.022 29.762 -0.005 0.000 1.351 144 H HN 0.485 nan 8.280 nan 0.000 0.602 145 S N -0.096 115.678 115.700 0.123 0.000 2.631 145 S HA -0.059 4.411 4.470 0.000 0.000 0.217 145 S C 1.653 176.361 174.600 0.180 0.000 0.958 145 S CA -0.240 58.041 58.200 0.134 0.000 0.920 145 S CB -0.019 63.211 63.200 0.050 0.000 0.776 145 S HN 0.214 nan 8.310 nan 0.000 0.517 146 N N 2.576 121.354 118.700 0.131 0.000 2.242 146 N HA -0.182 4.559 4.740 0.000 0.000 0.191 146 N C 1.692 177.268 175.510 0.110 0.000 1.005 146 N CA 1.606 54.723 53.050 0.112 0.000 0.877 146 N CB -1.166 37.361 38.487 0.067 0.000 0.983 146 N HN 0.767 nan 8.380 nan 0.000 0.439 147 G N -1.051 107.820 108.800 0.119 0.000 2.230 147 G HA2 -0.405 3.555 3.960 0.000 0.000 0.270 147 G HA3 -0.405 3.555 3.960 0.000 0.000 0.270 147 G C 1.050 175.981 174.900 0.051 0.000 0.987 147 G CA 1.828 46.983 45.100 0.093 0.000 0.664 147 G HN 0.598 nan 8.290 nan 0.000 0.539 148 T N -1.389 113.190 114.554 0.042 0.000 3.098 148 T HA 0.290 4.640 4.350 0.000 0.000 0.266 148 T C 1.282 175.997 174.700 0.024 0.000 1.145 148 T CA 0.638 62.750 62.100 0.020 0.000 1.092 148 T CB 0.006 68.883 68.868 0.016 0.000 0.908 148 T HN 0.629 nan 8.240 nan 0.000 0.526 149 V N 2.881 122.823 119.914 0.046 0.000 2.901 149 V HA 0.081 4.201 4.120 0.000 0.000 0.307 149 V C 0.797 176.903 176.094 0.020 0.000 1.084 149 V CA -0.948 61.382 62.300 0.050 0.000 1.184 149 V CB 0.009 31.888 31.823 0.093 0.000 0.941 149 V HN 0.630 nan 8.190 nan 0.000 0.493 150 K N 2.935 123.333 120.400 -0.003 0.000 2.469 150 K HA 0.056 4.376 4.320 0.000 0.000 0.274 150 K C 0.454 177.023 176.600 -0.051 0.000 0.983 150 K CA -0.184 56.076 56.287 -0.045 0.000 0.974 150 K CB 0.346 32.797 32.500 -0.081 0.000 0.913 150 K HN 0.540 nan 8.250 nan 0.000 0.493 151 D N 1.678 122.034 120.400 -0.073 0.000 2.149 151 D HA -0.147 4.493 4.640 0.000 0.000 0.198 151 D C 0.155 176.393 176.300 -0.104 0.000 0.990 151 D CA 1.469 55.434 54.000 -0.058 0.000 0.839 151 D CB 0.139 40.904 40.800 -0.058 0.000 0.948 151 D HN 0.473 nan 8.370 nan 0.000 0.460 152 R N 1.071 121.401 120.500 -0.283 0.000 2.755 152 R HA 0.216 4.556 4.340 0.000 0.000 0.268 152 R C -0.070 176.053 176.300 -0.295 0.000 1.295 152 R CA -0.237 55.523 56.100 -0.566 0.000 1.379 152 R CB 0.982 30.455 30.300 -1.379 0.000 1.170 152 R HN -0.018 nan 8.270 nan 0.000 0.584 153 S N 0.484 116.156 115.700 -0.047 0.000 2.651 153 S HA 0.429 4.899 4.470 0.000 0.000 0.291 153 S C -1.569 173.036 174.600 0.008 0.000 1.141 153 S CA -1.414 56.762 58.200 -0.040 0.000 1.027 153 S CB 1.692 64.889 63.200 -0.005 0.000 1.043 153 S HN 0.219 nan 8.310 nan 0.000 0.530 154 P HA 0.005 nan 4.420 nan 0.000 0.242 154 P C 0.288 177.495 177.300 -0.154 0.000 1.197 154 P CA 0.970 63.984 63.100 -0.143 0.000 0.765 154 P CB -0.370 31.205 31.700 -0.208 0.000 0.936 155 H N -1.714 117.418 119.070 0.102 0.000 2.595 155 H HA 0.200 4.756 4.556 0.000 0.000 0.265 155 H C 1.030 176.409 175.328 0.086 0.000 0.953 155 H CA -0.453 55.642 56.048 0.078 0.000 1.197 155 H CB 0.026 29.822 29.762 0.056 0.000 1.438 155 H HN -0.075 nan 8.280 nan 0.000 0.531 156 R N 2.500 123.111 120.500 0.184 0.000 2.484 156 R HA 0.046 4.386 4.340 0.000 0.000 0.293 156 R C -0.360 176.002 176.300 0.103 0.000 1.023 156 R CA 0.432 56.624 56.100 0.153 0.000 1.037 156 R CB 0.216 30.643 30.300 0.213 0.000 0.951 156 R HN 0.298 nan 8.270 nan 0.000 0.418 157 T N 1.683 116.260 114.554 0.037 0.000 2.900 157 T HA 0.431 4.781 4.350 0.000 0.000 0.295 157 T C -0.978 173.610 174.700 -0.186 0.000 1.044 157 T CA -1.066 61.016 62.100 -0.029 0.000 0.995 157 T CB 1.326 70.255 68.868 0.102 0.000 1.072 157 T HN 0.348 nan 8.240 nan 0.000 0.473 158 L N 3.335 124.371 121.223 -0.312 0.000 2.281 158 L HA 0.714 5.054 4.340 0.000 0.000 0.285 158 L C -0.659 175.835 176.870 -0.627 0.000 1.074 158 L CA -0.132 54.474 54.840 -0.389 0.000 0.817 158 L CB 0.067 41.957 42.059 -0.282 0.000 1.168 158 L HN 0.836 nan 8.230 nan 0.000 0.434 159 M N 3.368 122.455 119.600 -0.854 0.000 2.704 159 M HA 0.672 5.152 4.480 0.000 0.000 0.284 159 M C -0.645 174.787 176.300 -1.446 0.000 1.275 159 M CA -0.739 53.952 55.300 -1.015 0.000 0.811 159 M CB 2.504 34.604 32.600 -0.834 0.000 1.741 159 M HN 0.659 nan 8.290 nan 0.000 0.458 160 S N 0.177 115.217 115.700 -1.100 0.000 2.537 160 S HA 0.850 5.320 4.470 0.000 0.000 0.270 160 S C -0.998 173.285 174.600 -0.529 0.000 1.142 160 S CA -0.839 56.699 58.200 -1.103 0.000 0.870 160 S CB 1.488 63.632 63.200 -1.761 0.000 1.112 160 S HN 1.098 nan 8.310 nan 0.000 0.466 161 C N -0.482 118.629 119.300 -0.315 0.000 3.285 161 C HA 0.898 5.358 4.460 0.000 0.000 0.320 161 C C -2.917 171.945 174.990 -0.213 0.000 1.411 161 C CA -2.115 56.807 59.018 -0.159 0.000 1.429 161 C CB 1.143 28.894 27.740 0.019 0.000 1.812 161 C HN 0.757 nan 8.230 nan 0.000 0.454 162 P HA 0.183 nan 4.420 nan 0.000 0.271 162 P C -0.131 177.089 177.300 -0.134 0.000 1.218 162 P CA 0.451 63.470 63.100 -0.135 0.000 0.780 162 P CB 0.469 32.112 31.700 -0.094 0.000 0.901 163 V N 2.333 122.167 119.914 -0.132 0.000 2.694 163 V HA 0.191 4.311 4.120 0.000 0.000 0.306 163 V C 1.891 177.888 176.094 -0.162 0.000 1.054 163 V CA 1.897 64.108 62.300 -0.147 0.000 1.161 163 V CB -0.598 31.146 31.823 -0.130 0.000 0.916 163 V HN 1.085 nan 8.190 nan 0.000 0.490 164 G N 3.470 112.177 108.800 -0.156 0.000 2.199 164 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 164 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 164 G C 0.045 174.876 174.900 -0.114 0.000 0.982 164 G CA 0.227 45.238 45.100 -0.147 0.000 0.632 164 G HN 0.691 nan 8.290 nan 0.000 0.529 165 E N 0.629 120.763 120.200 -0.110 0.000 2.231 165 E HA 0.610 4.960 4.350 0.000 0.000 0.277 165 E C 0.546 177.083 176.600 -0.106 0.000 0.999 165 E CA -0.157 56.187 56.400 -0.093 0.000 0.827 165 E CB 1.481 31.133 29.700 -0.081 0.000 1.101 165 E HN 0.598 nan 8.360 nan 0.000 0.393 166 A N 4.447 127.207 122.820 -0.101 0.000 2.488 166 A HA 0.206 4.526 4.320 0.000 0.000 0.249 166 A C -2.054 175.434 177.584 -0.161 0.000 1.083 166 A CA -1.182 50.777 52.037 -0.130 0.000 0.768 166 A CB -0.225 18.709 19.000 -0.110 0.000 1.017 166 A HN 0.349 nan 8.150 nan 0.000 0.496 167 P HA 0.092 nan 4.420 nan 0.000 0.274 167 P C 0.136 177.342 177.300 -0.157 0.000 1.291 167 P CA 0.360 63.297 63.100 -0.271 0.000 0.815 167 P CB 0.991 32.131 31.700 -0.933 0.000 0.897 168 S N 3.434 119.042 115.700 -0.153 0.000 4.149 168 S HA 0.167 4.637 4.470 0.000 0.000 0.195 168 S C 1.085 175.411 174.600 -0.456 0.000 1.092 168 S CA -0.164 57.735 58.200 -0.502 0.000 1.650 168 S CB -0.602 62.313 63.200 -0.475 0.000 1.076 168 S HN 0.372 nan 8.310 nan 0.000 0.805 169 Y N 2.838 123.100 120.300 -0.064 0.000 4.746 169 Y HA -0.312 4.238 4.550 0.000 0.000 0.240 169 Y C 1.443 177.333 175.900 -0.018 0.000 0.965 169 Y CA 1.260 59.336 58.100 -0.040 0.000 2.063 169 Y CB -1.593 36.826 38.460 -0.067 0.000 1.491 169 Y HN 0.800 nan 8.280 nan 0.000 0.521 170 N N -1.164 117.591 118.700 0.090 0.000 2.143 170 N HA 0.095 4.835 4.740 0.000 0.000 0.222 170 N C -0.586 174.952 175.510 0.048 0.000 1.264 170 N CA 0.351 53.434 53.050 0.056 0.000 0.897 170 N CB 0.286 38.787 38.487 0.024 0.000 1.092 170 N HN 0.063 nan 8.380 nan 0.000 0.516 171 S N 0.768 116.531 115.700 0.105 0.000 2.541 171 S HA 0.359 4.830 4.470 0.000 0.000 0.283 171 S C -0.237 174.391 174.600 0.047 0.000 1.196 171 S CA -0.807 57.462 58.200 0.115 0.000 1.062 171 S CB 2.269 65.680 63.200 0.351 0.000 1.009 171 S HN 0.262 nan 8.310 nan 0.000 0.502 172 R N 1.597 122.048 120.500 -0.082 0.000 2.428 172 R HA 0.355 4.695 4.340 0.000 0.000 0.294 172 R C -1.076 175.161 176.300 -0.106 0.000 1.000 172 R CA -0.553 55.499 56.100 -0.080 0.000 0.960 172 R CB 0.528 30.734 30.300 -0.157 0.000 1.076 172 R HN 0.598 nan 8.270 nan 0.000 0.475 173 F N 3.493 123.369 119.950 -0.124 0.000 2.412 173 F HA 0.157 4.684 4.527 0.000 0.000 0.348 173 F C 0.592 176.308 175.800 -0.140 0.000 1.102 173 F CA 0.139 58.058 58.000 -0.135 0.000 1.196 173 F CB 1.078 40.033 39.000 -0.076 0.000 1.144 173 F HN 0.648 nan 8.300 nan 0.000 0.541 174 E N 2.378 121.943 120.200 -1.057 0.000 2.288 174 E HA 0.170 4.521 4.350 0.000 0.000 0.200 174 E C -0.137 175.984 176.600 -0.799 0.000 0.880 174 E CA 0.297 56.293 56.400 -0.673 0.000 0.971 174 E CB 0.669 30.118 29.700 -0.419 0.000 0.954 174 E HN 0.477 nan 8.360 nan 0.000 0.489 175 S N -0.540 114.440 115.700 -1.201 0.000 2.611 175 S HA 0.269 4.739 4.470 0.000 0.000 0.270 175 S C -1.596 172.801 174.600 -0.337 0.000 1.131 175 S CA -0.635 57.215 58.200 -0.585 0.000 0.826 175 S CB 1.298 64.340 63.200 -0.263 0.000 1.095 175 S HN -0.096 nan 8.310 nan 0.000 0.461 176 V N 2.376 122.313 119.914 0.039 0.000 2.455 176 V HA 0.770 4.891 4.120 0.000 0.000 0.273 176 V C 0.459 176.509 176.094 -0.073 0.000 1.045 176 V CA 0.573 62.922 62.300 0.082 0.000 0.976 176 V CB 0.049 31.942 31.823 0.117 0.000 0.993 176 V HN 1.088 nan 8.190 nan 0.000 0.475 177 A N 5.384 128.154 122.820 -0.083 0.000 2.594 177 A HA 0.619 4.939 4.320 0.000 0.000 0.296 177 A C -0.366 177.201 177.584 -0.029 0.000 1.056 177 A CA -0.715 51.215 52.037 -0.177 0.000 0.693 177 A CB 1.116 20.004 19.000 -0.187 0.000 1.278 177 A HN 0.965 nan 8.150 nan 0.000 0.408 178 W N 1.076 122.383 121.300 0.012 0.000 3.005 178 W HA 0.543 5.203 4.660 0.000 0.000 0.374 178 W C 0.036 176.584 176.519 0.049 0.000 1.076 178 W CA 0.337 57.698 57.345 0.026 0.000 1.794 178 W CB 0.197 29.668 29.460 0.019 0.000 1.113 178 W HN 0.936 nan 8.180 nan 0.000 0.584 179 S N 0.843 116.628 115.700 0.141 0.000 2.543 179 S HA 0.701 5.171 4.470 0.000 0.000 0.273 179 S C -1.017 173.589 174.600 0.010 0.000 1.152 179 S CA 0.144 58.443 58.200 0.164 0.000 0.910 179 S CB 1.262 64.584 63.200 0.205 0.000 1.105 179 S HN 0.429 nan 8.310 nan 0.000 0.465 180 A N 2.101 124.975 122.820 0.091 0.000 2.536 180 A HA 0.969 5.289 4.320 0.000 0.000 0.293 180 A C -0.607 177.015 177.584 0.064 0.000 1.119 180 A CA -0.094 51.976 52.037 0.055 0.000 0.654 180 A CB 0.870 19.908 19.000 0.063 0.000 1.291 180 A HN 2.147 nan 8.150 nan 0.000 0.439 181 S N -1.094 114.616 115.700 0.017 0.000 2.595 181 S HA 0.929 5.399 4.470 0.000 0.000 0.270 181 S C -0.851 173.712 174.600 -0.062 0.000 1.145 181 S CA 0.337 58.453 58.200 -0.140 0.000 0.825 181 S CB 0.945 64.064 63.200 -0.135 0.000 1.107 181 S HN 2.702 nan 8.310 nan 0.000 0.461 182 A N 0.248 122.996 122.820 -0.121 0.000 2.612 182 A HA 0.928 5.249 4.320 0.000 0.000 0.293 182 A C -0.567 177.047 177.584 0.049 0.000 1.075 182 A CA -0.287 51.668 52.037 -0.137 0.000 0.680 182 A CB 0.643 19.213 19.000 -0.717 0.000 1.279 182 A HN 2.593 nan 8.150 nan 0.000 0.411 183 c N -0.526 118.218 118.600 0.240 0.000 3.292 183 c HA 0.758 5.328 4.570 0.000 0.000 0.368 183 c C -0.894 173.337 174.090 0.236 0.000 1.141 183 c CA -0.738 55.785 56.329 0.322 0.000 1.194 183 c CB 0.244 42.880 42.510 0.209 0.000 1.533 183 c HN 1.385 nan 8.230 nan 0.000 0.532 184 H N 0.918 119.880 119.070 -0.179 0.000 2.458 184 H HA 0.565 5.121 4.556 0.000 0.000 0.330 184 H C 0.636 175.845 175.328 -0.199 0.000 1.111 184 H CA 0.283 56.032 56.048 -0.499 0.000 1.245 184 H CB 1.466 30.475 29.762 -1.256 0.000 1.456 184 H HN 0.832 nan 8.280 nan 0.000 0.488 185 D N 2.452 122.689 120.400 -0.271 0.000 2.340 185 D HA 0.152 4.792 4.640 0.000 0.000 0.217 185 D C 1.461 177.733 176.300 -0.046 0.000 1.081 185 D CA 0.530 54.487 54.000 -0.070 0.000 0.842 185 D CB 0.413 41.205 40.800 -0.014 0.000 0.934 185 D HN 0.844 nan 8.370 nan 0.000 0.511 186 G N -1.024 107.801 108.800 0.043 0.000 2.284 186 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 186 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 186 G C 1.190 175.974 174.900 -0.194 0.000 1.009 186 G CA 0.392 45.483 45.100 -0.015 0.000 0.625 186 G HN 0.376 nan 8.290 nan 0.000 0.501 187 T N -0.082 114.317 114.554 -0.259 0.000 3.156 187 T HA 0.525 4.875 4.350 0.000 0.000 0.236 187 T C 0.912 175.398 174.700 -0.356 0.000 0.978 187 T CA 1.497 63.476 62.100 -0.201 0.000 1.240 187 T CB 0.303 69.130 68.868 -0.067 0.000 0.951 187 T HN 0.447 nan 8.240 nan 0.000 0.420 188 S N -0.903 114.341 115.700 -0.761 0.000 2.661 188 S HA 0.543 5.013 4.470 0.000 0.000 0.285 188 S C -1.881 172.121 174.600 -0.996 0.000 1.138 188 S CA -0.964 56.731 58.200 -0.840 0.000 0.855 188 S CB 1.296 63.920 63.200 -0.959 0.000 1.136 188 S HN 0.383 nan 8.310 nan 0.000 0.484 189 W N 1.605 122.655 121.300 -0.417 0.000 2.272 189 W HA 0.581 5.242 4.660 0.000 0.000 0.318 189 W C -0.391 176.015 176.519 -0.189 0.000 1.255 189 W CA -0.240 57.018 57.345 -0.145 0.000 1.200 189 W CB 0.638 30.152 29.460 0.090 0.000 1.170 189 W HN 0.333 nan 8.180 nan 0.000 0.549 190 L N 4.645 126.010 121.223 0.236 0.000 2.313 190 L HA 0.679 5.019 4.340 0.000 0.000 0.283 190 L C -0.038 176.917 176.870 0.142 0.000 1.013 190 L CA -0.249 54.704 54.840 0.187 0.000 0.816 190 L CB 1.110 43.278 42.059 0.182 0.000 1.236 190 L HN 0.405 nan 8.230 nan 0.000 0.419 191 T N 2.931 117.528 114.554 0.072 0.000 2.893 191 T HA 0.769 5.119 4.350 0.000 0.000 0.291 191 T C -0.400 174.282 174.700 -0.029 0.000 1.028 191 T CA -0.566 61.526 62.100 -0.014 0.000 0.995 191 T CB 1.329 70.172 68.868 -0.043 0.000 1.051 191 T HN 0.482 nan 8.240 nan 0.000 0.470 192 I N 1.605 122.142 120.570 -0.056 0.000 2.468 192 I HA 0.605 4.775 4.170 0.000 0.000 0.285 192 I C 0.266 176.323 176.117 -0.101 0.000 1.039 192 I CA -0.887 60.366 61.300 -0.079 0.000 1.074 192 I CB 2.012 39.965 38.000 -0.079 0.000 1.228 192 I HN 0.986 nan 8.210 nan 0.000 0.436 193 G N 7.218 115.938 108.800 -0.134 0.000 2.626 193 G HA2 0.740 4.700 3.960 0.000 0.000 0.304 193 G HA3 0.740 4.700 3.960 0.000 0.000 0.304 193 G C -0.833 173.913 174.900 -0.257 0.000 1.385 193 G CA -0.413 44.580 45.100 -0.178 0.000 0.957 193 G HN 0.459 nan 8.290 nan 0.000 0.504 194 I N 1.735 122.071 120.570 -0.390 0.000 2.359 194 I HA 0.544 4.714 4.170 0.000 0.000 0.294 194 I C 0.374 175.884 176.117 -1.011 0.000 0.987 194 I CA -0.328 60.606 61.300 -0.610 0.000 1.225 194 I CB 1.875 39.463 38.000 -0.687 0.000 1.366 194 I HN 0.462 nan 8.210 nan 0.000 0.466 195 S N 3.144 118.390 115.700 -0.757 0.000 2.720 195 S HA 0.952 5.422 4.470 0.000 0.000 0.287 195 S C -0.425 174.081 174.600 -0.157 0.000 1.168 195 S CA 0.194 58.019 58.200 -0.626 0.000 0.832 195 S CB 1.851 64.895 63.200 -0.260 0.000 1.166 195 S HN 1.171 nan 8.310 nan 0.000 0.493 196 G N 1.458 110.358 108.800 0.166 0.000 2.498 196 G HA2 0.027 3.987 3.960 0.000 0.000 0.651 196 G HA3 0.027 3.987 3.960 0.000 0.000 0.651 196 G C -3.290 171.811 174.900 0.335 0.000 1.284 196 G CA -0.433 44.785 45.100 0.196 0.000 0.950 196 G HN 0.671 nan 8.290 nan 0.000 0.511 197 P HA 0.301 nan 4.420 nan 0.000 0.272 197 P C -0.007 177.375 177.300 0.137 0.000 1.240 197 P CA 0.022 63.194 63.100 0.120 0.000 0.791 197 P CB 0.740 32.476 31.700 0.061 0.000 0.978 198 D N 0.519 120.937 120.400 0.029 0.000 2.144 198 D HA -0.143 4.497 4.640 0.000 0.000 0.199 198 D C 1.289 177.602 176.300 0.022 0.000 0.984 198 D CA 1.511 55.509 54.000 -0.003 0.000 0.834 198 D CB -0.673 40.075 40.800 -0.086 0.000 0.955 198 D HN 0.521 nan 8.370 nan 0.000 0.465 199 N N -0.377 118.329 118.700 0.011 0.000 2.434 199 N HA 0.111 4.851 4.740 0.000 0.000 0.196 199 N C 0.706 176.225 175.510 0.015 0.000 1.183 199 N CA 0.410 53.460 53.050 0.001 0.000 0.849 199 N CB 0.322 38.805 38.487 -0.006 0.000 0.992 199 N HN 0.093 nan 8.380 nan 0.000 0.460 200 G N -1.630 107.195 108.800 0.043 0.000 5.473 200 G HA2 0.430 4.390 3.960 0.000 0.000 0.206 200 G HA3 0.430 4.390 3.960 0.000 0.000 0.206 200 G C -0.288 174.650 174.900 0.063 0.000 0.904 200 G CA -0.143 44.982 45.100 0.042 0.000 0.697 200 G HN 0.496 nan 8.290 nan 0.000 0.279 201 A N -0.125 122.758 122.820 0.104 0.000 2.466 201 A HA 0.663 4.983 4.320 0.000 0.000 0.238 201 A C 0.238 177.820 177.584 -0.005 0.000 1.074 201 A CA 0.202 52.302 52.037 0.105 0.000 0.774 201 A CB 1.348 20.490 19.000 0.237 0.000 1.015 201 A HN 1.465 nan 8.150 nan 0.000 0.498 202 V N 1.229 121.099 119.914 -0.073 0.000 2.709 202 V HA 0.699 4.819 4.120 0.000 0.000 0.308 202 V C 0.110 176.112 176.094 -0.154 0.000 1.062 202 V CA -0.062 62.189 62.300 -0.081 0.000 0.901 202 V CB 1.601 33.397 31.823 -0.046 0.000 1.003 202 V HN 1.575 nan 8.190 nan 0.000 0.425 203 A N 6.209 128.943 122.820 -0.142 0.000 2.276 203 A HA 0.718 5.038 4.320 0.000 0.000 0.300 203 A C -0.495 177.006 177.584 -0.138 0.000 1.235 203 A CA -0.370 51.561 52.037 -0.176 0.000 0.867 203 A CB 0.858 19.745 19.000 -0.188 0.000 1.137 203 A HN 1.063 nan 8.150 nan 0.000 0.527 204 V N 4.869 124.705 119.914 -0.130 0.000 2.383 204 V HA 0.276 4.397 4.120 0.000 0.000 0.275 204 V C -0.004 176.042 176.094 -0.079 0.000 1.036 204 V CA -0.165 62.082 62.300 -0.087 0.000 0.889 204 V CB 0.964 32.748 31.823 -0.067 0.000 0.985 204 V HN 0.726 nan 8.190 nan 0.000 0.459 205 L N 5.745 126.931 121.223 -0.061 0.000 2.295 205 L HA 0.621 4.961 4.340 0.000 0.000 0.285 205 L C -0.072 176.802 176.870 0.008 0.000 1.035 205 L CA -0.604 54.214 54.840 -0.038 0.000 0.806 205 L CB 1.283 43.312 42.059 -0.050 0.000 1.214 205 L HN 0.519 nan 8.230 nan 0.000 0.426 206 K N 3.143 123.565 120.400 0.037 0.000 2.376 206 K HA 0.390 4.710 4.320 0.000 0.000 0.257 206 K C -1.613 175.077 176.600 0.149 0.000 0.939 206 K CA -0.685 55.648 56.287 0.076 0.000 0.809 206 K CB 2.648 35.174 32.500 0.044 0.000 1.121 206 K HN 0.392 nan 8.250 nan 0.000 0.425 207 Y N 3.698 124.009 120.300 0.019 0.000 2.356 207 Y HA 0.117 4.667 4.550 0.000 0.000 0.334 207 Y C 0.349 176.277 175.900 0.047 0.000 0.958 207 Y CA -0.233 57.882 58.100 0.025 0.000 1.196 207 Y CB 0.675 39.130 38.460 -0.007 0.000 1.137 207 Y HN 0.780 nan 8.280 nan 0.000 0.485 208 N N 4.186 122.778 118.700 -0.181 0.000 2.776 208 N HA -0.201 4.539 4.740 0.000 0.000 0.249 208 N C 0.723 176.252 175.510 0.032 0.000 1.111 208 N CA 1.576 54.577 53.050 -0.082 0.000 0.711 208 N CB -1.198 37.229 38.487 -0.100 0.000 1.065 208 N HN 1.376 nan 8.380 nan 0.000 0.556 209 G N -0.628 108.204 108.800 0.053 0.000 2.199 209 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 209 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 209 G C 0.261 175.203 174.900 0.070 0.000 0.982 209 G CA 0.601 45.738 45.100 0.062 0.000 0.632 209 G HN 1.051 nan 8.290 nan 0.000 0.529 210 I N -0.515 120.102 120.570 0.078 0.000 2.412 210 I HA 0.734 4.904 4.170 0.000 0.000 0.296 210 I C 0.576 176.737 176.117 0.075 0.000 0.987 210 I CA -1.629 59.715 61.300 0.073 0.000 1.180 210 I CB 1.203 39.246 38.000 0.071 0.000 1.340 210 I HN 0.033 nan 8.210 nan 0.000 0.455 211 I N 5.654 126.255 120.570 0.053 0.000 2.668 211 I HA -0.009 4.161 4.170 0.000 0.000 0.285 211 I C 1.240 177.377 176.117 0.034 0.000 1.168 211 I CA 0.491 61.813 61.300 0.037 0.000 1.424 211 I CB 0.971 38.984 38.000 0.022 0.000 1.377 211 I HN 0.879 nan 8.210 nan 0.000 0.560 212 T N -0.304 114.266 114.554 0.027 0.000 2.958 212 T HA 0.241 4.591 4.350 0.000 0.000 0.256 212 T C 0.225 174.912 174.700 -0.022 0.000 0.983 212 T CA -0.224 61.880 62.100 0.005 0.000 0.924 212 T CB 0.573 69.445 68.868 0.006 0.000 1.136 212 T HN 0.585 nan 8.240 nan 0.000 0.506 213 D N -0.751 119.634 120.400 -0.025 0.000 2.713 213 D HA 0.513 5.153 4.640 0.000 0.000 0.306 213 D C -1.663 174.610 176.300 -0.046 0.000 1.299 213 D CA -0.098 53.878 54.000 -0.039 0.000 0.823 213 D CB 2.017 42.783 40.800 -0.056 0.000 1.353 213 D HN 0.010 nan 8.370 nan 0.000 0.447 214 T N 0.502 115.024 114.554 -0.053 0.000 2.932 214 T HA 0.638 4.988 4.350 0.000 0.000 0.318 214 T C -1.026 173.637 174.700 -0.061 0.000 1.265 214 T CA -0.389 61.677 62.100 -0.057 0.000 1.036 214 T CB 0.990 69.838 68.868 -0.033 0.000 1.209 214 T HN 0.239 nan 8.240 nan 0.000 0.484 215 I N 2.669 123.194 120.570 -0.075 0.000 2.512 215 I HA 0.419 4.589 4.170 0.000 0.000 0.287 215 I C -0.318 175.810 176.117 0.018 0.000 1.069 215 I CA -0.881 60.392 61.300 -0.044 0.000 1.056 215 I CB 2.181 40.070 38.000 -0.185 0.000 1.229 215 I HN 0.267 nan 8.210 nan 0.000 0.429 216 K N 3.014 123.464 120.400 0.084 0.000 2.118 216 K HA 0.367 4.687 4.320 0.000 0.000 0.264 216 K C 0.190 176.895 176.600 0.175 0.000 1.000 216 K CA -0.396 55.947 56.287 0.095 0.000 0.929 216 K CB 1.509 34.060 32.500 0.086 0.000 1.021 216 K HN 0.548 nan 8.250 nan 0.000 0.463 217 S N 1.753 117.502 115.700 0.082 0.000 2.546 217 S HA -0.040 4.430 4.470 0.000 0.000 0.290 217 S C 0.284 174.940 174.600 0.094 0.000 1.290 217 S CA -0.112 58.083 58.200 -0.008 0.000 1.069 217 S CB 0.153 63.318 63.200 -0.058 0.000 0.846 217 S HN 0.689 nan 8.310 nan 0.000 0.495 218 W N 5.304 126.620 121.300 0.027 0.000 3.127 218 W HA 0.538 5.198 4.660 0.000 0.000 0.344 218 W C 1.020 177.535 176.519 -0.007 0.000 1.151 218 W CA -0.626 56.725 57.345 0.011 0.000 1.765 218 W CB 0.257 29.725 29.460 0.013 0.000 1.085 218 W HN 0.483 nan 8.180 nan 0.000 0.596 219 R N 0.858 121.168 120.500 -0.317 0.000 2.521 219 R HA 0.070 4.410 4.340 0.000 0.000 0.289 219 R C 0.147 176.354 176.300 -0.154 0.000 0.936 219 R CA 0.154 56.118 56.100 -0.227 0.000 1.089 219 R CB -0.718 29.360 30.300 -0.370 0.000 1.348 219 R HN 0.134 nan 8.270 nan 0.000 0.536 220 N N 1.933 120.547 118.700 -0.144 0.000 2.740 220 N HA -0.207 4.533 4.740 0.000 0.000 0.248 220 N C -0.603 174.856 175.510 -0.086 0.000 1.062 220 N CA 0.804 53.806 53.050 -0.079 0.000 0.704 220 N CB -1.330 37.134 38.487 -0.038 0.000 0.968 220 N HN 0.220 nan 8.380 nan 0.000 0.547 221 N N 0.749 119.372 118.700 -0.128 0.000 2.722 221 N HA 0.270 5.010 4.740 0.000 0.000 0.242 221 N C -0.265 175.192 175.510 -0.089 0.000 1.398 221 N CA -0.391 52.598 53.050 -0.103 0.000 0.755 221 N CB -0.115 38.301 38.487 -0.118 0.000 1.268 221 N HN 0.286 nan 8.380 nan 0.000 0.522 222 I N 0.745 121.299 120.570 -0.026 0.000 7.474 222 I HA -0.326 3.844 4.170 0.000 0.000 0.126 222 I C -0.146 176.031 176.117 0.101 0.000 1.805 222 I CA 0.019 61.355 61.300 0.061 0.000 2.128 222 I CB -0.802 37.191 38.000 -0.013 0.000 3.592 222 I HN 0.336 nan 8.210 nan 0.000 0.196 223 L N 6.621 127.893 121.223 0.081 0.000 2.559 223 L HA 0.263 4.603 4.340 0.000 0.000 0.274 223 L C 0.851 177.800 176.870 0.133 0.000 1.205 223 L CA 0.840 55.663 54.840 -0.028 0.000 0.907 223 L CB 0.206 42.221 42.059 -0.075 0.000 1.153 223 L HN 0.528 nan 8.230 nan 0.000 0.490 224 R N 2.427 122.991 120.500 0.107 0.000 2.764 224 R HA 0.747 5.087 4.340 0.000 0.000 0.270 224 R C -0.854 175.533 176.300 0.145 0.000 1.014 224 R CA -0.856 55.354 56.100 0.183 0.000 0.904 224 R CB 1.461 31.919 30.300 0.265 0.000 1.236 224 R HN 0.536 nan 8.270 nan 0.000 0.466 225 T N -1.173 113.465 114.554 0.140 0.000 2.676 225 T HA 0.161 4.511 4.350 0.000 0.000 0.269 225 T C 0.761 175.545 174.700 0.140 0.000 0.952 225 T CA -0.466 61.711 62.100 0.128 0.000 1.040 225 T CB 1.628 70.535 68.868 0.065 0.000 1.352 225 T HN 0.681 nan 8.240 nan 0.000 0.554 226 Q N 0.279 120.144 119.800 0.108 0.000 2.062 226 Q HA -0.144 4.196 4.340 0.000 0.000 0.209 226 Q C -0.182 175.883 176.000 0.109 0.000 0.996 226 Q CA 1.827 57.686 55.803 0.094 0.000 0.859 226 Q CB -0.083 28.677 28.738 0.036 0.000 0.920 226 Q HN 0.636 nan 8.270 nan 0.000 0.415 227 E N -0.421 119.815 120.200 0.059 0.000 2.759 227 E HA -0.144 4.206 4.350 0.000 0.000 0.280 227 E C -0.628 175.988 176.600 0.027 0.000 1.009 227 E CA 1.122 57.636 56.400 0.189 0.000 0.849 227 E CB -2.141 27.809 29.700 0.415 0.000 1.415 227 E HN 0.457 nan 8.360 nan 0.000 0.412 228 S N -1.863 113.461 115.700 -0.628 0.000 2.636 228 S HA 0.344 4.814 4.470 0.000 0.000 0.266 228 S C -0.591 173.469 174.600 -0.901 0.000 1.147 228 S CA -0.651 57.076 58.200 -0.789 0.000 0.815 228 S CB 1.997 65.328 63.200 0.218 0.000 1.119 228 S HN 0.177 nan 8.310 nan 0.000 0.470 229 E N 0.373 120.354 120.200 -0.364 0.000 2.502 229 E HA 0.238 4.589 4.350 0.000 0.000 0.261 229 E C 0.362 177.000 176.600 0.063 0.000 0.974 229 E CA -0.106 56.283 56.400 -0.018 0.000 0.936 229 E CB 0.060 29.951 29.700 0.319 0.000 0.926 229 E HN 0.738 nan 8.360 nan 0.000 0.459 230 c N 2.325 120.979 118.600 0.092 0.000 2.365 230 c HA 0.859 5.429 4.570 0.000 0.000 0.374 230 c C 0.326 174.547 174.090 0.217 0.000 1.318 230 c CA -0.783 55.639 56.329 0.155 0.000 2.239 230 c CB 0.262 42.859 42.510 0.145 0.000 2.144 230 c HN 0.739 nan 8.230 nan 0.000 0.581 231 A N -0.331 122.646 122.820 0.261 0.000 2.318 231 A HA 0.674 4.994 4.320 0.000 0.000 0.317 231 A C -0.527 177.255 177.584 0.329 0.000 1.159 231 A CA -0.284 51.910 52.037 0.261 0.000 0.799 231 A CB 0.195 19.307 19.000 0.187 0.000 1.194 231 A HN 1.032 nan 8.150 nan 0.000 0.479 232 c N 1.635 120.386 118.600 0.252 0.000 2.376 232 c HA 0.837 5.407 4.570 0.000 0.000 0.335 232 c C 0.011 174.236 174.090 0.225 0.000 1.229 232 c CA -0.473 56.001 56.329 0.242 0.000 1.867 232 c CB 0.806 43.401 42.510 0.142 0.000 2.319 232 c HN 0.670 nan 8.230 nan 0.000 0.515 233 V N 2.449 122.525 119.914 0.269 0.000 2.851 233 V HA 0.437 4.557 4.120 0.000 0.000 0.307 233 V C -0.007 176.191 176.094 0.173 0.000 1.129 233 V CA -0.563 61.855 62.300 0.196 0.000 0.932 233 V CB 1.842 33.771 31.823 0.178 0.000 1.024 233 V HN 0.950 nan 8.190 nan 0.000 0.426 234 N N 2.972 121.733 118.700 0.103 0.000 2.707 234 N HA -0.202 4.538 4.740 0.000 0.000 0.253 234 N C 1.034 176.580 175.510 0.060 0.000 0.998 234 N CA 1.984 55.079 53.050 0.074 0.000 0.751 234 N CB -0.889 37.646 38.487 0.079 0.000 0.920 234 N HN 1.979 nan 8.380 nan 0.000 0.539 235 G N -2.145 106.683 108.800 0.046 0.000 2.148 235 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 235 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 235 G C -0.149 174.739 174.900 -0.020 0.000 0.981 235 G CA 0.510 45.616 45.100 0.010 0.000 0.670 235 G HN 0.841 nan 8.290 nan 0.000 0.528 236 S N -0.979 114.721 115.700 -0.001 0.000 2.538 236 S HA 0.674 5.144 4.470 0.000 0.000 0.288 236 S C -0.028 174.451 174.600 -0.203 0.000 1.108 236 S CA -0.427 57.676 58.200 -0.162 0.000 0.971 236 S CB 2.318 65.398 63.200 -0.200 0.000 1.041 236 S HN 0.577 nan 8.310 nan 0.000 0.483 237 c N 2.640 121.042 118.600 -0.329 0.000 2.397 237 c HA 0.822 5.392 4.570 0.000 0.000 0.343 237 c C -0.751 173.105 174.090 -0.389 0.000 1.188 237 c CA -0.732 55.516 56.329 -0.135 0.000 1.992 237 c CB -0.126 42.386 42.510 0.004 0.000 2.358 237 c HN 0.811 nan 8.230 nan 0.000 0.518 238 F N 0.362 120.415 119.950 0.172 0.000 2.576 238 F HA 0.703 5.230 4.527 0.000 0.000 0.313 238 F C 0.378 176.318 175.800 0.233 0.000 1.078 238 F CA -0.456 57.687 58.000 0.239 0.000 0.921 238 F CB 1.907 41.164 39.000 0.428 0.000 1.232 238 F HN 0.518 nan 8.300 nan 0.000 0.459 239 T N 1.010 115.803 114.554 0.399 0.000 2.841 239 T HA 0.792 5.142 4.350 0.000 0.000 0.296 239 T C -1.951 172.937 174.700 0.315 0.000 1.166 239 T CA -0.533 61.750 62.100 0.306 0.000 1.007 239 T CB 1.641 70.621 68.868 0.187 0.000 1.253 239 T HN 0.371 nan 8.240 nan 0.000 0.511 240 V N 3.622 123.693 119.914 0.262 0.000 2.531 240 V HA 0.609 4.729 4.120 0.000 0.000 0.301 240 V C -0.334 175.925 176.094 0.274 0.000 1.034 240 V CA -0.681 61.754 62.300 0.226 0.000 0.865 240 V CB 1.562 33.473 31.823 0.145 0.000 0.995 240 V HN 0.843 nan 8.190 nan 0.000 0.424 241 M N 2.704 122.539 119.600 0.391 0.000 2.662 241 M HA 0.665 5.145 4.480 0.000 0.000 0.310 241 M C -0.570 175.980 176.300 0.416 0.000 1.204 241 M CA -0.447 55.092 55.300 0.398 0.000 0.891 241 M CB 2.751 35.651 32.600 0.500 0.000 1.732 241 M HN 0.568 nan 8.290 nan 0.000 0.467 242 T N 0.136 114.845 114.554 0.258 0.000 2.900 242 T HA 0.519 4.869 4.350 0.000 0.000 0.295 242 T C -1.594 173.020 174.700 -0.144 0.000 1.044 242 T CA -0.624 61.575 62.100 0.165 0.000 0.995 242 T CB 1.961 70.969 68.868 0.233 0.000 1.072 242 T HN 0.543 nan 8.240 nan 0.000 0.473 243 D N 0.001 120.171 120.400 -0.382 0.000 2.964 243 D HA 0.658 5.298 4.640 0.000 0.000 0.234 243 D C -0.047 176.008 176.300 -0.408 0.000 1.223 243 D CA 0.448 54.094 54.000 -0.590 0.000 0.889 243 D CB 1.734 41.697 40.800 -1.394 0.000 1.609 243 D HN 0.992 nan 8.370 nan 0.000 0.523 244 G N 2.636 111.276 108.800 -0.267 0.000 2.343 244 G HA2 0.054 4.014 3.960 0.000 0.000 0.465 244 G HA3 0.054 4.014 3.960 0.000 0.000 0.465 244 G C -2.899 171.932 174.900 -0.115 0.000 1.282 244 G CA -0.804 44.177 45.100 -0.198 0.000 0.996 244 G HN 0.415 nan 8.290 nan 0.000 0.521 245 P HA 0.188 nan 4.420 nan 0.000 0.270 245 P C 0.839 178.165 177.300 0.043 0.000 1.227 245 P CA 0.837 63.898 63.100 -0.066 0.000 0.788 245 P CB 0.882 32.505 31.700 -0.129 0.000 0.926 246 S N -1.112 114.623 115.700 0.060 0.000 2.540 246 S HA 0.114 4.584 4.470 0.000 0.000 0.218 246 S C 0.752 175.352 174.600 -0.000 0.000 0.977 246 S CA -0.330 57.964 58.200 0.156 0.000 0.918 246 S CB -0.418 62.856 63.200 0.122 0.000 0.806 246 S HN 0.305 nan 8.310 nan 0.000 0.496 247 N N 2.204 120.836 118.700 -0.115 0.000 1.862 247 N HA 0.346 5.086 4.740 0.000 0.000 0.179 247 N C 1.140 176.129 175.510 -0.868 0.000 1.263 247 N CA 0.241 53.149 53.050 -0.237 0.000 1.036 247 N CB -1.243 37.159 38.487 -0.142 0.000 1.292 247 N HN 0.352 nan 8.380 nan 0.000 0.382 248 G N 1.120 109.302 108.800 -1.029 0.000 2.608 248 G HA2 -0.108 3.852 3.960 0.000 0.000 0.291 248 G HA3 -0.108 3.852 3.960 0.000 0.000 0.291 248 G C 0.144 174.095 174.900 -1.582 0.000 1.306 248 G CA -0.059 43.963 45.100 -1.798 0.000 1.085 248 G HN 0.222 nan 8.290 nan 0.000 0.619 249 Q N -0.689 118.278 119.800 -1.389 0.000 2.348 249 Q HA 0.259 4.599 4.340 0.000 0.000 0.331 249 Q C 0.551 176.375 176.000 -0.294 0.000 1.099 249 Q CA 0.924 56.408 55.803 -0.532 0.000 1.021 249 Q CB 0.628 29.270 28.738 -0.160 0.000 1.166 249 Q HN 0.721 nan 8.270 nan 0.000 0.393 250 A N 2.280 124.989 122.820 -0.185 0.000 2.470 250 A HA 0.696 5.016 4.320 0.000 0.000 0.271 250 A C -0.797 176.312 177.584 -0.792 0.000 1.269 250 A CA -0.366 51.454 52.037 -0.361 0.000 0.828 250 A CB 1.786 20.648 19.000 -0.230 0.000 1.374 250 A HN 0.560 nan 8.150 nan 0.000 0.454 251 S N -1.061 114.188 115.700 -0.750 0.000 2.482 251 S HA 0.730 5.200 4.470 0.000 0.000 0.303 251 S C -1.769 172.471 174.600 -0.601 0.000 1.091 251 S CA -0.334 57.511 58.200 -0.592 0.000 1.057 251 S CB 0.279 63.515 63.200 0.060 0.000 1.031 251 S HN 0.434 nan 8.310 nan 0.000 0.485 252 Y N 2.539 122.930 120.300 0.153 0.000 2.391 252 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 252 Y C 0.184 176.038 175.900 -0.077 0.000 0.965 252 Y CA -0.998 57.138 58.100 0.060 0.000 1.067 252 Y CB 1.613 39.999 38.460 -0.123 0.000 1.199 252 Y HN 0.375 nan 8.280 nan 0.000 0.450 253 K N 3.834 124.270 120.400 0.061 0.000 2.422 253 K HA 0.623 4.943 4.320 0.000 0.000 0.251 253 K C -1.361 175.000 176.600 -0.399 0.000 0.933 253 K CA -0.758 55.316 56.287 -0.355 0.000 0.798 253 K CB 2.776 34.827 32.500 -0.747 0.000 1.238 253 K HN 0.617 nan 8.250 nan 0.000 0.428 254 I N 3.138 123.348 120.570 -0.599 0.000 2.354 254 I HA 0.331 4.501 4.170 0.000 0.000 0.292 254 I C -0.862 174.935 176.117 -0.533 0.000 0.989 254 I CA -0.676 60.322 61.300 -0.503 0.000 1.188 254 I CB 0.624 38.163 38.000 -0.768 0.000 1.342 254 I HN 0.345 nan 8.210 nan 0.000 0.457 255 F N 5.439 125.332 119.950 -0.094 0.000 2.458 255 F HA 0.432 4.959 4.527 0.000 0.000 0.336 255 F C 0.282 176.060 175.800 -0.037 0.000 1.114 255 F CA -0.732 57.227 58.000 -0.068 0.000 0.987 255 F CB 1.472 40.441 39.000 -0.052 0.000 1.130 255 F HN 0.305 nan 8.300 nan 0.000 0.458 256 K N 6.102 126.540 120.400 0.063 0.000 2.265 256 K HA 0.650 4.970 4.320 0.000 0.000 0.267 256 K C -0.980 175.502 176.600 -0.197 0.000 0.994 256 K CA -0.559 55.601 56.287 -0.213 0.000 0.860 256 K CB 0.816 33.266 32.500 -0.085 0.000 1.099 256 K HN 0.833 nan 8.250 nan 0.000 0.448 257 M N 1.666 121.084 119.600 -0.303 0.000 2.572 257 M HA 0.506 4.986 4.480 0.000 0.000 0.299 257 M C -1.450 174.712 176.300 -0.230 0.000 1.205 257 M CA -0.805 54.379 55.300 -0.193 0.000 0.876 257 M CB 2.281 34.810 32.600 -0.118 0.000 1.728 257 M HN 0.432 nan 8.290 nan 0.000 0.458 258 E N 1.035 121.113 120.200 -0.203 0.000 2.256 258 E HA 0.392 4.742 4.350 0.000 0.000 0.268 258 E C -1.240 175.154 176.600 -0.343 0.000 0.877 258 E CA -0.880 55.382 56.400 -0.231 0.000 0.757 258 E CB 2.190 31.782 29.700 -0.180 0.000 1.183 258 E HN 0.726 nan 8.360 nan 0.000 0.418 259 K N 1.327 121.378 120.400 -0.582 0.000 3.077 259 K HA -0.275 4.045 4.320 0.000 0.000 0.264 259 K C 0.639 176.757 176.600 -0.803 0.000 1.008 259 K CA 0.579 56.109 56.287 -1.262 0.000 0.740 259 K CB -1.555 30.484 32.500 -0.769 0.000 1.273 259 K HN 1.119 nan 8.250 nan 0.000 0.477 260 G N 0.437 109.002 108.800 -0.392 0.000 2.166 260 G HA2 -0.391 3.569 3.960 0.000 0.000 0.260 260 G HA3 -0.391 3.569 3.960 0.000 0.000 0.260 260 G C -0.035 174.798 174.900 -0.111 0.000 0.986 260 G CA 1.092 46.130 45.100 -0.103 0.000 0.683 260 G HN 0.444 nan 8.290 nan 0.000 0.527 261 K N 0.345 120.653 120.400 -0.153 0.000 2.206 261 K HA 0.572 4.892 4.320 0.000 0.000 0.264 261 K C 0.378 176.924 176.600 -0.091 0.000 0.967 261 K CA -0.858 55.364 56.287 -0.107 0.000 0.844 261 K CB 1.501 33.936 32.500 -0.109 0.000 1.099 261 K HN -0.020 nan 8.250 nan 0.000 0.441 262 V N 6.068 125.949 119.914 -0.055 0.000 2.409 262 V HA -0.042 4.078 4.120 0.000 0.000 0.270 262 V C 1.231 177.314 176.094 -0.019 0.000 1.019 262 V CA 0.047 62.341 62.300 -0.011 0.000 1.066 262 V CB 0.494 32.353 31.823 0.061 0.000 1.021 262 V HN 0.743 nan 8.190 nan 0.000 0.476 263 V N 2.003 121.892 119.914 -0.042 0.000 3.506 263 V HA 0.381 4.501 4.120 0.000 0.000 0.263 263 V C 0.561 176.637 176.094 -0.030 0.000 1.203 263 V CA 0.640 62.914 62.300 -0.044 0.000 1.133 263 V CB -0.511 31.275 31.823 -0.063 0.000 0.802 263 V HN 0.785 nan 8.190 nan 0.000 0.459 264 K N 0.230 120.618 120.400 -0.020 0.000 2.639 264 K HA 0.552 4.872 4.320 0.000 0.000 0.279 264 K C -1.375 175.184 176.600 -0.068 0.000 0.976 264 K CA 0.337 56.602 56.287 -0.037 0.000 0.861 264 K CB 2.103 34.590 32.500 -0.023 0.000 1.436 264 K HN 0.449 nan 8.250 nan 0.000 0.400 265 S N 0.278 115.878 115.700 -0.166 0.000 2.596 265 S HA 0.807 5.277 4.470 0.000 0.000 0.270 265 S C -1.481 172.893 174.600 -0.376 0.000 1.155 265 S CA -0.748 57.220 58.200 -0.387 0.000 0.827 265 S CB 2.076 64.922 63.200 -0.590 0.000 1.130 265 S HN 0.283 nan 8.310 nan 0.000 0.467 266 V N 1.024 120.644 119.914 -0.491 0.000 2.817 266 V HA 0.479 4.599 4.120 0.000 0.000 0.303 266 V C -0.737 175.087 176.094 -0.451 0.000 1.151 266 V CA -0.623 61.459 62.300 -0.364 0.000 0.929 266 V CB 1.783 33.480 31.823 -0.210 0.000 1.030 266 V HN 1.055 nan 8.190 nan 0.000 0.427 267 E N 4.186 124.164 120.200 -0.370 0.000 2.229 267 E HA 0.482 4.832 4.350 0.000 0.000 0.283 267 E C -0.824 175.612 176.600 -0.273 0.000 1.030 267 E CA -0.532 55.661 56.400 -0.345 0.000 0.836 267 E CB 0.953 30.479 29.700 -0.292 0.000 1.068 267 E HN 0.598 nan 8.360 nan 0.000 0.401 268 L N 3.914 124.935 121.223 -0.336 0.000 2.416 268 L HA 0.083 4.423 4.340 0.000 0.000 0.272 268 L C 0.299 177.095 176.870 -0.123 0.000 1.161 268 L CA -0.051 54.520 54.840 -0.449 0.000 0.845 268 L CB 0.412 42.135 42.059 -0.561 0.000 1.119 268 L HN 0.649 nan 8.230 nan 0.000 0.464 269 D N 3.207 123.616 120.400 0.014 0.000 2.522 269 D HA 0.343 4.983 4.640 0.000 0.000 0.218 269 D C -0.122 176.220 176.300 0.070 0.000 1.149 269 D CA -0.170 53.879 54.000 0.081 0.000 0.981 269 D CB 0.680 41.552 40.800 0.121 0.000 1.041 269 D HN 0.517 nan 8.370 nan 0.000 0.518 270 A N 4.531 127.414 122.820 0.106 0.000 3.165 270 A HA 0.381 4.701 4.320 0.000 0.000 0.331 270 A C -2.446 175.390 177.584 0.420 0.000 1.034 270 A CA -1.239 50.862 52.037 0.106 0.000 0.906 270 A CB 0.261 19.271 19.000 0.017 0.000 1.054 270 A HN 0.366 nan 8.150 nan 0.000 0.484 271 P HA 0.031 nan 4.420 nan 0.000 0.268 271 P C 0.252 177.871 177.300 0.530 0.000 1.204 271 P CA 0.660 63.996 63.100 0.394 0.000 0.768 271 P CB 0.778 32.634 31.700 0.260 0.000 0.842 272 N N 0.384 119.430 118.700 0.577 0.000 2.965 272 N HA -0.204 4.536 4.740 0.000 0.000 0.232 272 N C -0.953 174.872 175.510 0.525 0.000 0.913 272 N CA 1.190 54.543 53.050 0.506 0.000 0.981 272 N CB -1.927 36.659 38.487 0.165 0.000 1.077 272 N HN 0.376 nan 8.380 nan 0.000 0.589 273 Y N 0.249 120.867 120.300 0.531 0.000 2.432 273 Y HA 0.590 5.140 4.550 0.000 0.000 0.322 273 Y C 0.815 177.000 175.900 0.475 0.000 1.246 273 Y CA -0.142 58.218 58.100 0.433 0.000 1.268 273 Y CB 1.058 39.694 38.460 0.294 0.000 1.276 273 Y HN 0.103 nan 8.280 nan 0.000 0.499 274 H N 1.642 120.787 119.070 0.125 0.000 3.096 274 H HA 0.263 4.819 4.556 0.000 0.000 0.335 274 H C -2.096 172.962 175.328 -0.449 0.000 0.990 274 H CA -0.679 55.386 56.048 0.028 0.000 1.393 274 H CB 0.598 30.558 29.762 0.330 0.000 1.742 274 H HN 0.657 nan 8.280 nan 0.000 0.501 275 Y N 2.877 122.692 120.300 -0.809 0.000 2.341 275 Y HA 0.414 4.964 4.550 0.000 0.000 0.338 275 Y C 0.161 175.985 175.900 -0.127 0.000 0.965 275 Y CA -0.447 57.400 58.100 -0.422 0.000 1.108 275 Y CB 1.777 39.912 38.460 -0.541 0.000 1.180 275 Y HN 0.499 nan 8.280 nan 0.000 0.458 276 E N 1.485 121.771 120.200 0.142 0.000 2.372 276 E HA 0.234 4.584 4.350 0.000 0.000 0.279 276 E C -1.185 175.494 176.600 0.132 0.000 0.946 276 E CA -1.066 55.435 56.400 0.169 0.000 0.769 276 E CB 1.998 31.823 29.700 0.209 0.000 1.230 276 E HN 0.654 nan 8.360 nan 0.000 0.442 277 E N 0.198 120.483 120.200 0.142 0.000 2.197 277 E HA -0.239 4.111 4.350 0.000 0.000 0.184 277 E C -0.711 175.956 176.600 0.111 0.000 1.439 277 E CA 0.110 56.583 56.400 0.120 0.000 0.688 277 E CB -1.676 28.054 29.700 0.050 0.000 1.090 277 E HN 0.329 nan 8.360 nan 0.000 0.341 278 c N 1.262 119.951 118.600 0.147 0.000 2.652 278 c HA 0.206 4.777 4.570 0.000 0.000 0.412 278 c C 1.210 175.398 174.090 0.164 0.000 1.294 278 c CA -0.276 56.152 56.329 0.165 0.000 2.127 278 c CB 0.784 43.414 42.510 0.199 0.000 2.691 278 c HN 0.438 nan 8.230 nan 0.000 0.615 279 S N 1.682 117.490 115.700 0.181 0.000 2.532 279 S HA 0.356 4.826 4.470 0.000 0.000 0.318 279 S C -0.319 174.432 174.600 0.252 0.000 1.083 279 S CA -0.429 57.895 58.200 0.205 0.000 1.131 279 S CB 0.223 63.539 63.200 0.194 0.000 0.973 279 S HN 0.825 nan 8.310 nan 0.000 0.468 280 c N 3.405 122.151 118.600 0.243 0.000 2.358 280 c HA 0.884 5.454 4.570 0.000 0.000 0.354 280 c C -0.420 173.852 174.090 0.303 0.000 1.183 280 c CA -0.865 55.586 56.329 0.203 0.000 2.150 280 c CB -0.149 42.460 42.510 0.165 0.000 2.361 280 c HN 0.903 nan 8.230 nan 0.000 0.535 281 Y N -0.046 120.318 120.300 0.107 0.000 2.558 281 Y HA 0.707 5.257 4.550 0.000 0.000 0.333 281 Y C -3.231 172.690 175.900 0.035 0.000 1.125 281 Y CA -2.665 55.514 58.100 0.131 0.000 1.039 281 Y CB 0.626 39.233 38.460 0.246 0.000 1.331 281 Y HN 0.464 nan 8.280 nan 0.000 0.456 282 P HA 0.314 nan 4.420 nan 0.000 0.281 282 P C -1.278 176.069 177.300 0.078 0.000 1.249 282 P CA -0.248 62.856 63.100 0.008 0.000 0.810 282 P CB 1.811 33.550 31.700 0.065 0.000 1.008 283 N N 1.016 119.690 118.700 -0.044 0.000 2.600 283 N HA 0.297 5.037 4.740 0.000 0.000 0.272 283 N C -0.763 174.702 175.510 -0.074 0.000 1.095 283 N CA 0.159 53.197 53.050 -0.021 0.000 0.993 283 N CB 1.059 39.547 38.487 0.002 0.000 1.603 283 N HN 0.537 nan 8.380 nan 0.000 0.526 284 A N 2.316 125.106 122.820 -0.049 0.000 2.560 284 A HA 0.049 4.369 4.320 0.000 0.000 0.299 284 A C 1.452 179.001 177.584 -0.058 0.000 1.484 284 A CA 2.215 54.222 52.037 -0.050 0.000 0.749 284 A CB -2.117 16.848 19.000 -0.058 0.000 1.072 284 A HN 2.149 nan 8.150 nan 0.000 0.426 285 G N -1.885 106.885 108.800 -0.049 0.000 2.168 285 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 285 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 285 G C -0.120 174.713 174.900 -0.111 0.000 0.977 285 G CA 1.149 46.219 45.100 -0.050 0.000 0.659 285 G HN 1.420 nan 8.290 nan 0.000 0.533 286 E N -1.168 118.928 120.200 -0.174 0.000 2.410 286 E HA 0.705 5.055 4.350 0.000 0.000 0.269 286 E C -1.039 175.300 176.600 -0.434 0.000 0.937 286 E CA -1.183 55.036 56.400 -0.300 0.000 0.793 286 E CB 1.661 31.214 29.700 -0.244 0.000 1.314 286 E HN 0.092 nan 8.360 nan 0.000 0.447 287 I N 0.712 120.845 120.570 -0.728 0.000 2.441 287 I HA 0.299 4.469 4.170 0.000 0.000 0.295 287 I C -0.171 175.445 176.117 -0.836 0.000 0.994 287 I CA -0.185 60.603 61.300 -0.852 0.000 1.144 287 I CB 2.012 39.309 38.000 -1.170 0.000 1.314 287 I HN 0.312 nan 8.210 nan 0.000 0.445 288 T N 4.314 118.423 114.554 -0.742 0.000 2.861 288 T HA 0.573 4.923 4.350 0.000 0.000 0.287 288 T C -1.150 173.353 174.700 -0.329 0.000 1.003 288 T CA -0.365 61.423 62.100 -0.518 0.000 0.977 288 T CB 1.021 69.504 68.868 -0.641 0.000 0.996 288 T HN 0.568 nan 8.240 nan 0.000 0.448 289 c N 2.839 121.471 118.600 0.054 0.000 2.482 289 c HA 0.696 5.266 4.570 0.000 0.000 0.317 289 c C -0.131 174.151 174.090 0.320 0.000 1.197 289 c CA -0.892 55.553 56.329 0.194 0.000 1.432 289 c CB 0.877 43.528 42.510 0.234 0.000 2.062 289 c HN 0.682 nan 8.230 nan 0.000 0.471 290 V N 2.978 123.064 119.914 0.287 0.000 2.334 290 V HA 0.406 4.526 4.120 0.000 0.000 0.281 290 V C 0.307 176.496 176.094 0.158 0.000 1.016 290 V CA -0.056 62.391 62.300 0.245 0.000 0.832 290 V CB 0.550 32.498 31.823 0.208 0.000 0.999 290 V HN 1.156 nan 8.190 nan 0.000 0.439 291 c N 3.883 122.553 118.600 0.117 0.000 2.621 291 c HA 0.731 5.301 4.570 0.000 0.000 0.391 291 c C 0.392 174.466 174.090 -0.025 0.000 2.609 291 c CA -0.890 55.482 56.329 0.072 0.000 1.817 291 c CB 0.982 43.587 42.510 0.157 0.000 2.368 291 c HN 0.883 nan 8.230 nan 0.000 0.422 292 R N 1.062 121.547 120.500 -0.026 0.000 2.513 292 R HA 0.376 4.716 4.340 0.000 0.000 0.301 292 R C -1.850 174.459 176.300 0.014 0.000 0.968 292 R CA -0.074 56.003 56.100 -0.039 0.000 0.872 292 R CB 1.020 31.290 30.300 -0.050 0.000 1.177 292 R HN 0.814 nan 8.270 nan 0.000 0.444 293 D N 3.247 123.651 120.400 0.006 0.000 2.412 293 D HA 0.074 4.714 4.640 0.000 0.000 0.224 293 D C -0.276 176.044 176.300 0.033 0.000 1.093 293 D CA -0.215 53.851 54.000 0.110 0.000 0.850 293 D CB 1.287 42.174 40.800 0.146 0.000 1.046 293 D HN 0.672 nan 8.370 nan 0.000 0.507 294 N N 3.208 121.884 118.700 -0.040 0.000 2.353 294 N HA 0.019 4.759 4.740 0.000 0.000 0.185 294 N C 0.880 176.301 175.510 -0.148 0.000 1.098 294 N CA 0.013 53.004 53.050 -0.097 0.000 0.872 294 N CB 0.152 38.641 38.487 0.003 0.000 0.970 294 N HN 0.492 nan 8.380 nan 0.000 0.467 295 W N 0.922 121.835 121.300 -0.645 0.000 2.619 295 W HA 0.083 4.744 4.660 0.000 0.000 0.309 295 W C 0.315 176.695 176.519 -0.231 0.000 1.126 295 W CA 1.723 58.742 57.345 -0.544 0.000 1.472 295 W CB -0.607 28.351 29.460 -0.836 0.000 1.164 295 W HN 0.298 nan 8.180 nan 0.000 0.503 296 H N -1.549 117.360 119.070 -0.267 0.000 3.064 296 H HA 0.561 5.117 4.556 0.000 0.000 0.232 296 H C -0.281 174.842 175.328 -0.343 0.000 1.308 296 H CA -0.977 54.817 56.048 -0.423 0.000 1.010 296 H CB -0.362 28.901 29.762 -0.832 0.000 2.408 296 H HN 0.076 nan 8.280 nan 0.000 0.599 297 G N -0.377 108.438 108.800 0.024 0.000 2.617 297 G HA2 0.452 4.412 3.960 0.000 0.000 0.306 297 G HA3 0.452 4.412 3.960 0.000 0.000 0.306 297 G C 0.165 175.026 174.900 -0.065 0.000 1.360 297 G CA -0.502 44.562 45.100 -0.059 0.000 0.983 297 G HN 0.208 nan 8.290 nan 0.000 0.496 298 S N 0.962 116.566 115.700 -0.160 0.000 2.503 298 S HA 0.051 4.522 4.470 0.000 0.000 0.215 298 S C 0.908 175.470 174.600 -0.062 0.000 1.003 298 S CA -0.220 57.877 58.200 -0.172 0.000 0.910 298 S CB -0.093 62.871 63.200 -0.394 0.000 0.790 298 S HN 0.729 nan 8.310 nan 0.000 0.514 299 N N 1.982 120.684 118.700 0.003 0.000 2.482 299 N HA 0.319 5.059 4.740 0.000 0.000 0.279 299 N C -0.767 174.820 175.510 0.129 0.000 1.182 299 N CA -0.753 52.377 53.050 0.133 0.000 0.969 299 N CB 0.634 39.238 38.487 0.195 0.000 1.201 299 N HN 0.068 nan 8.380 nan 0.000 0.523 300 R N 0.095 120.622 120.500 0.046 0.000 2.368 300 R HA 0.424 4.764 4.340 0.000 0.000 0.302 300 R C -2.123 174.012 176.300 -0.275 0.000 1.002 300 R CA -1.516 54.537 56.100 -0.080 0.000 0.929 300 R CB 1.250 31.507 30.300 -0.071 0.000 1.073 300 R HN 0.546 nan 8.270 nan 0.000 0.464 301 P HA 0.175 nan 4.420 nan 0.000 0.279 301 P C -0.866 176.249 177.300 -0.307 0.000 1.252 301 P CA -0.318 62.097 63.100 -1.142 0.000 0.811 301 P CB 0.897 31.596 31.700 -1.669 0.000 1.035 302 W N 0.234 121.449 121.300 -0.142 0.000 3.029 302 W HA 0.673 5.333 4.660 0.000 0.000 0.339 302 W C -2.326 174.375 176.519 0.303 0.000 1.198 302 W CA -1.258 56.167 57.345 0.133 0.000 1.148 302 W CB 0.913 30.422 29.460 0.082 0.000 1.451 302 W HN -0.001 nan 8.180 nan 0.000 0.564 303 V N 2.149 122.451 119.914 0.646 0.000 2.777 303 V HA 0.464 4.584 4.120 0.000 0.000 0.306 303 V C -0.387 176.028 176.094 0.534 0.000 1.112 303 V CA -0.701 61.864 62.300 0.442 0.000 0.917 303 V CB 1.606 33.486 31.823 0.095 0.000 1.018 303 V HN 0.670 nan 8.190 nan 0.000 0.426 304 S N 3.911 119.945 115.700 0.556 0.000 2.536 304 S HA 0.973 5.443 4.470 0.000 0.000 0.287 304 S C -1.021 173.754 174.600 0.293 0.000 1.101 304 S CA -0.668 57.666 58.200 0.223 0.000 0.950 304 S CB 2.116 65.417 63.200 0.168 0.000 1.056 304 S HN 1.046 nan 8.310 nan 0.000 0.481 305 F N -0.181 119.774 119.950 0.007 0.000 2.662 305 F HA 0.760 5.287 4.527 0.000 0.000 0.312 305 F C -0.568 175.153 175.800 -0.132 0.000 1.113 305 F CA -1.167 56.823 58.000 -0.016 0.000 0.951 305 F CB 0.618 39.623 39.000 0.008 0.000 1.344 305 F HN 0.649 nan 8.300 nan 0.000 0.462 309 N N 0.747 119.544 118.700 0.162 0.000 2.238 309 N HA 0.145 4.885 4.740 0.000 0.000 0.222 309 N C -0.237 175.339 175.510 0.111 0.000 1.133 309 N CA 0.218 53.342 53.050 0.124 0.000 0.854 309 N CB 0.876 39.405 38.487 0.069 0.000 1.041 309 N HN 0.063 nan 8.380 nan 0.000 0.510 310 L N 0.756 122.075 121.223 0.161 0.000 4.001 310 L HA -0.248 4.092 4.340 0.000 0.000 0.413 310 L C -0.378 176.565 176.870 0.122 0.000 1.185 310 L CA 0.905 55.801 54.840 0.093 0.000 0.963 310 L CB -2.108 39.947 42.059 -0.006 0.000 1.976 310 L HN 0.221 nan 8.230 nan 0.000 0.939 311 E N -0.042 120.224 120.200 0.111 0.000 2.130 311 E HA 0.478 4.828 4.350 0.000 0.000 0.284 311 E C -0.135 176.513 176.600 0.081 0.000 1.018 311 E CA -0.470 55.938 56.400 0.013 0.000 0.817 311 E CB 0.634 30.326 29.700 -0.014 0.000 1.078 311 E HN 0.385 nan 8.360 nan 0.000 0.396 312 Y N 0.336 120.666 120.300 0.050 0.000 2.650 312 Y HA 0.585 5.135 4.550 0.000 0.000 0.331 312 Y C -0.396 175.555 175.900 0.084 0.000 1.082 312 Y CA -1.224 56.940 58.100 0.107 0.000 1.171 312 Y CB 1.188 39.685 38.460 0.061 0.000 1.326 312 Y HN 0.269 nan 8.280 nan 0.000 0.513 313 Q N 1.711 121.732 119.800 0.369 0.000 2.451 313 Q HA 0.738 5.078 4.340 0.000 0.000 0.281 313 Q C -1.174 174.977 176.000 0.252 0.000 1.099 313 Q CA -1.124 54.850 55.803 0.286 0.000 0.806 313 Q CB 3.494 32.455 28.738 0.372 0.000 1.419 313 Q HN 0.842 nan 8.270 nan 0.000 0.427 314 I N -3.177 117.313 120.570 -0.133 0.000 3.279 314 I HA 0.999 5.169 4.170 0.000 0.000 0.315 314 I C -0.234 175.223 176.117 -1.100 0.000 1.187 314 I CA -0.901 60.011 61.300 -0.645 0.000 0.953 314 I CB 2.443 40.148 38.000 -0.491 0.000 1.279 314 I HN 0.725 nan 8.210 nan 0.000 0.465 315 G N 0.649 108.724 108.800 -1.208 0.000 2.333 315 G HA2 0.406 4.366 3.960 0.000 0.000 0.288 315 G HA3 0.406 4.366 3.960 0.000 0.000 0.288 315 G C -2.551 171.891 174.900 -0.762 0.000 1.286 315 G CA -0.679 43.996 45.100 -0.709 0.000 0.865 315 G HN 0.640 nan 8.290 nan 0.000 0.506 316 Y N -0.650 119.452 120.300 -0.330 0.000 2.536 316 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 316 Y C 0.776 176.680 175.900 0.007 0.000 1.000 316 Y CA -0.815 57.194 58.100 -0.152 0.000 1.051 316 Y CB 1.922 40.253 38.460 -0.215 0.000 1.259 316 Y HN 0.485 nan 8.280 nan 0.000 0.468 317 I N 2.421 123.016 120.570 0.041 0.000 2.517 317 I HA -0.070 4.100 4.170 0.000 0.000 0.285 317 I C 0.378 176.461 176.117 -0.056 0.000 1.106 317 I CA 0.128 61.297 61.300 -0.219 0.000 1.402 317 I CB 0.476 38.342 38.000 -0.224 0.000 1.399 317 I HN 0.802 nan 8.210 nan 0.000 0.535 318 c N 3.133 121.687 118.600 -0.075 0.000 2.468 318 c HA -0.041 4.529 4.570 0.000 0.000 0.277 318 c C 1.747 175.812 174.090 -0.040 0.000 1.400 318 c CA -0.180 56.138 56.329 -0.019 0.000 1.770 318 c CB -1.120 41.389 42.510 -0.001 0.000 1.905 318 c HN 0.866 nan 8.230 nan 0.000 0.519 319 S N 1.229 116.882 115.700 -0.078 0.000 2.561 319 S HA 0.231 4.701 4.470 0.000 0.000 0.294 319 S C 1.298 175.742 174.600 -0.260 0.000 1.294 319 S CA 0.535 58.650 58.200 -0.141 0.000 1.055 319 S CB 0.504 63.614 63.200 -0.150 0.000 0.819 319 S HN 0.629 nan 8.310 nan 0.000 0.503 320 G N 3.081 111.665 108.800 -0.359 0.000 3.124 320 G HA2 0.176 4.136 3.960 0.000 0.000 0.212 320 G HA3 0.176 4.136 3.960 0.000 0.000 0.212 320 G C 0.074 174.360 174.900 -1.022 0.000 1.181 320 G CA -0.126 44.528 45.100 -0.742 0.000 0.803 320 G HN 0.646 nan 8.290 nan 0.000 0.529 321 V N 2.375 121.928 119.914 -0.602 0.000 2.174 321 V HA 0.278 4.398 4.120 0.000 0.000 0.259 321 V C -0.174 175.694 176.094 -0.376 0.000 1.261 321 V CA -1.049 60.984 62.300 -0.444 0.000 1.137 321 V CB -0.948 30.692 31.823 -0.305 0.000 1.290 321 V HN 0.245 nan 8.190 nan 0.000 0.486 322 F N 1.749 121.641 119.950 -0.096 0.000 2.602 322 F HA 0.208 4.735 4.527 0.000 0.000 0.385 322 F C 1.651 177.376 175.800 -0.125 0.000 1.063 322 F CA 0.395 58.337 58.000 -0.097 0.000 1.233 322 F CB 0.602 39.556 39.000 -0.078 0.000 1.067 322 F HN 0.455 nan 8.300 nan 0.000 0.564 323 G N 1.430 110.259 108.800 0.047 0.000 2.887 323 G HA2 -0.070 3.890 3.960 0.000 0.000 0.211 323 G HA3 -0.070 3.890 3.960 0.000 0.000 0.211 323 G C 0.215 175.077 174.900 -0.062 0.000 1.152 323 G CA -0.049 45.007 45.100 -0.073 0.000 0.769 323 G HN 0.530 nan 8.290 nan 0.000 0.541 324 D N 0.204 120.595 120.400 -0.014 0.000 2.433 324 D HA 0.219 4.859 4.640 0.000 0.000 0.255 324 D C -0.510 175.780 176.300 -0.017 0.000 1.226 324 D CA -0.438 53.541 54.000 -0.034 0.000 1.015 324 D CB 0.737 41.514 40.800 -0.039 0.000 1.091 324 D HN 0.062 nan 8.370 nan 0.000 0.527 325 N N 0.463 119.149 118.700 -0.023 0.000 2.455 325 N HA 0.220 4.960 4.740 0.000 0.000 0.285 325 N C -2.960 172.560 175.510 0.016 0.000 1.080 325 N CA -1.233 51.829 53.050 0.020 0.000 0.932 325 N CB 2.543 41.065 38.487 0.057 0.000 1.610 325 N HN 0.129 nan 8.380 nan 0.000 0.493 326 P HA 0.201 nan 4.420 nan 0.000 0.280 326 P C -0.721 176.593 177.300 0.024 0.000 1.278 326 P CA 0.171 63.322 63.100 0.086 0.000 0.787 326 P CB 1.101 32.874 31.700 0.122 0.000 1.163 327 R N -3.244 117.260 120.500 0.007 0.000 2.829 327 R HA 0.510 4.850 4.340 0.000 0.000 0.284 327 R C -3.164 173.116 176.300 -0.033 0.000 1.006 327 R CA -1.539 54.532 56.100 -0.048 0.000 0.844 327 R CB 0.075 30.377 30.300 0.005 0.000 1.309 327 R HN 0.191 nan 8.270 nan 0.000 0.494 328 P HA 0.229 nan 4.420 nan 0.000 0.287 328 P C -1.008 176.379 177.300 0.144 0.000 1.296 328 P CA -0.665 62.431 63.100 -0.008 0.000 0.811 328 P CB 0.661 32.289 31.700 -0.119 0.000 1.211 329 N N 0.710 119.486 118.700 0.126 0.000 2.492 329 N HA 0.038 4.778 4.740 0.000 0.000 0.260 329 N C -0.193 175.447 175.510 0.217 0.000 1.215 329 N CA 0.264 53.390 53.050 0.127 0.000 0.923 329 N CB -0.221 38.311 38.487 0.075 0.000 1.092 329 N HN 0.310 nan 8.380 nan 0.000 0.448 330 D N 1.185 121.655 120.400 0.116 0.000 2.383 330 D HA 0.050 4.690 4.640 0.000 0.000 0.275 330 D C 1.023 177.301 176.300 -0.037 0.000 1.344 330 D CA 0.388 54.350 54.000 -0.062 0.000 0.984 330 D CB 0.230 40.942 40.800 -0.148 0.000 1.104 330 D HN 0.572 nan 8.370 nan 0.000 0.524 331 G N 1.643 110.485 108.800 0.069 0.000 3.157 331 G HA2 0.228 4.188 3.960 0.000 0.000 0.206 331 G HA3 0.228 4.188 3.960 0.000 0.000 0.206 331 G C -0.223 174.665 174.900 -0.019 0.000 1.903 331 G CA -0.192 44.953 45.100 0.075 0.000 0.771 331 G HN 0.341 nan 8.290 nan 0.000 0.750 332 T N 0.544 115.163 114.554 0.109 0.000 2.779 332 T HA 0.609 4.959 4.350 0.000 0.000 0.280 332 T C 0.403 175.216 174.700 0.189 0.000 0.987 332 T CA 0.031 62.163 62.100 0.053 0.000 0.966 332 T CB 1.347 70.237 68.868 0.036 0.000 0.933 332 T HN 0.599 nan 8.240 nan 0.000 0.442 340 P HA -0.088 nan 4.420 nan 0.000 0.255 340 P C 0.323 177.212 177.300 -0.685 0.000 1.123 340 P CA 0.278 62.660 63.100 -1.197 0.000 0.766 340 P CB 0.437 31.390 31.700 -1.245 0.000 0.705 341 V N 4.403 124.026 119.914 -0.485 0.000 2.356 341 V HA -0.018 4.102 4.120 0.000 0.000 0.258 341 V C 2.146 178.003 176.094 -0.394 0.000 1.065 341 V CA 0.807 62.863 62.300 -0.407 0.000 0.935 341 V CB 0.110 31.654 31.823 -0.466 0.000 1.061 341 V HN 0.706 nan 8.190 nan 0.000 0.484 342 S N 3.996 119.471 115.700 -0.375 0.000 2.343 342 S HA -0.119 4.351 4.470 0.000 0.000 0.219 342 S C 1.303 175.762 174.600 -0.235 0.000 1.033 342 S CA 0.806 58.821 58.200 -0.308 0.000 1.014 342 S CB -0.573 62.452 63.200 -0.292 0.000 0.915 342 S HN 0.991 nan 8.310 nan 0.000 0.435 343 S N 2.836 118.398 115.700 -0.231 0.000 3.298 343 S HA -0.016 4.454 4.470 0.000 0.000 0.389 343 S C 0.640 175.123 174.600 -0.194 0.000 1.186 343 S CA 0.382 58.466 58.200 -0.193 0.000 1.034 343 S CB -0.681 62.401 63.200 -0.197 0.000 0.735 343 S HN 0.625 nan 8.310 nan 0.000 0.510 344 N N 2.281 120.908 118.700 -0.122 0.000 2.853 344 N HA -0.176 4.564 4.740 0.000 0.000 0.239 344 N C 0.732 176.195 175.510 -0.077 0.000 0.967 344 N CA 1.699 54.698 53.050 -0.086 0.000 0.973 344 N CB -1.455 36.980 38.487 -0.087 0.000 1.104 344 N HN 1.023 nan 8.380 nan 0.000 0.602 345 G N -0.711 108.016 108.800 -0.123 0.000 3.379 345 G HA2 0.428 4.388 3.960 0.000 0.000 0.253 345 G HA3 0.428 4.388 3.960 0.000 0.000 0.253 345 G C 0.881 175.765 174.900 -0.026 0.000 1.262 345 G CA 0.557 45.600 45.100 -0.094 0.000 0.959 345 G HN 0.505 nan 8.290 nan 0.000 0.524 346 A N -0.345 122.486 122.820 0.018 0.000 2.503 346 A HA 0.585 4.905 4.320 0.000 0.000 0.263 346 A C 0.099 177.783 177.584 0.166 0.000 1.360 346 A CA -0.261 51.816 52.037 0.067 0.000 0.969 346 A CB -0.234 18.798 19.000 0.054 0.000 1.000 346 A HN 0.517 nan 8.150 nan 0.000 0.530 347 Y N -1.808 118.489 120.300 -0.005 0.000 2.834 347 Y HA 0.550 5.100 4.550 0.000 0.000 0.243 347 Y C 0.250 176.162 175.900 0.019 0.000 2.093 347 Y CA -0.260 57.847 58.100 0.012 0.000 0.995 347 Y CB 0.222 38.695 38.460 0.022 0.000 2.799 347 Y HN 0.672 nan 8.280 nan 0.000 0.352 348 G N 0.321 108.641 108.800 -0.799 0.000 2.341 348 G HA2 0.475 4.435 3.960 0.000 0.000 0.293 348 G HA3 0.475 4.435 3.960 0.000 0.000 0.293 348 G C -2.469 172.087 174.900 -0.573 0.000 1.298 348 G CA -0.044 44.744 45.100 -0.520 0.000 0.868 348 G HN 1.217 nan 8.290 nan 0.000 0.540 349 V N -0.184 119.559 119.914 -0.286 0.000 2.969 349 V HA 0.687 4.807 4.120 0.000 0.000 0.304 349 V C -0.216 175.695 176.094 -0.304 0.000 1.192 349 V CA -0.832 61.338 62.300 -0.216 0.000 0.962 349 V CB 1.885 33.692 31.823 -0.027 0.000 1.045 349 V HN 1.076 nan 8.190 nan 0.000 0.428 350 K N 3.440 123.424 120.400 -0.692 0.000 2.451 350 K HA 0.552 4.872 4.320 0.000 0.000 0.280 350 K C 0.055 176.526 176.600 -0.215 0.000 1.020 350 K CA 0.921 56.876 56.287 -0.553 0.000 1.008 350 K CB 0.629 32.581 32.500 -0.912 0.000 0.917 350 K HN 1.007 nan 8.250 nan 0.000 0.478 351 G N 2.599 111.344 108.800 -0.091 0.000 2.788 351 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 351 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 351 G C -1.569 173.371 174.900 0.067 0.000 1.392 351 G CA -0.888 44.212 45.100 0.001 0.000 0.810 351 G HN 0.624 nan 8.290 nan 0.000 0.508 352 F N -2.060 117.802 119.950 -0.147 0.000 2.754 352 F HA 0.912 5.439 4.527 0.000 0.000 0.320 352 F C -0.512 175.168 175.800 -0.200 0.000 1.156 352 F CA -1.592 56.294 58.000 -0.191 0.000 0.950 352 F CB 1.632 40.444 39.000 -0.313 0.000 1.388 352 F HN 0.654 nan 8.300 nan 0.000 0.485 353 S N -0.260 115.234 115.700 -0.345 0.000 2.580 353 S HA 0.585 5.055 4.470 0.000 0.000 0.281 353 S C -2.031 172.468 174.600 -0.169 0.000 1.129 353 S CA -0.719 57.322 58.200 -0.265 0.000 0.862 353 S CB 1.017 64.215 63.200 -0.003 0.000 1.090 353 S HN 0.594 nan 8.310 nan 0.000 0.451 354 F N 2.259 122.448 119.950 0.399 0.000 2.467 354 F HA 0.512 5.039 4.527 0.000 0.000 0.336 354 F C 0.270 176.307 175.800 0.395 0.000 1.123 354 F CA -0.688 57.495 58.000 0.306 0.000 0.964 354 F CB 1.532 40.771 39.000 0.398 0.000 1.136 354 F HN 0.330 nan 8.300 nan 0.000 0.447 355 K N 3.678 124.237 120.400 0.264 0.000 2.172 355 K HA 0.423 4.743 4.320 0.000 0.000 0.276 355 K C -1.951 174.585 176.600 -0.107 0.000 1.013 355 K CA -0.438 55.781 56.287 -0.114 0.000 0.913 355 K CB 0.799 32.678 32.500 -1.035 0.000 1.055 355 K HN 0.671 nan 8.250 nan 0.000 0.461 356 Y N 3.053 123.381 120.300 0.047 0.000 2.373 356 Y HA 0.250 4.800 4.550 0.000 0.000 0.327 356 Y C 0.719 176.644 175.900 0.041 0.000 1.036 356 Y CA 0.298 58.453 58.100 0.091 0.000 1.265 356 Y CB 1.712 40.307 38.460 0.225 0.000 1.108 356 Y HN 1.068 nan 8.280 nan 0.000 0.471 357 G N 2.624 111.441 108.800 0.029 0.000 2.596 357 G HA2 -0.387 3.573 3.960 0.000 0.000 0.304 357 G HA3 -0.387 3.573 3.960 0.000 0.000 0.304 357 G C 0.862 175.719 174.900 -0.072 0.000 1.189 357 G CA 0.682 45.781 45.100 -0.001 0.000 0.986 357 G HN 0.562 nan 8.290 nan 0.000 0.548 358 N N 2.556 121.264 118.700 0.014 0.000 2.280 358 N HA 0.239 4.979 4.740 0.000 0.000 0.192 358 N C 0.978 176.529 175.510 0.069 0.000 1.109 358 N CA 0.970 54.041 53.050 0.035 0.000 0.855 358 N CB 0.569 39.092 38.487 0.059 0.000 0.974 358 N HN 0.808 nan 8.380 nan 0.000 0.482 359 G N 0.184 109.031 108.800 0.078 0.000 2.462 359 G HA2 0.546 4.506 3.960 0.000 0.000 0.319 359 G HA3 0.546 4.506 3.960 0.000 0.000 0.319 359 G C -0.482 174.517 174.900 0.166 0.000 1.171 359 G CA -0.252 44.822 45.100 -0.043 0.000 0.920 359 G HN -0.063 nan 8.290 nan 0.000 0.499 360 V N -1.402 118.524 119.914 0.020 0.000 2.841 360 V HA 0.495 4.615 4.120 0.000 0.000 0.310 360 V C -1.497 174.822 176.094 0.376 0.000 1.090 360 V CA -1.037 61.465 62.300 0.337 0.000 0.930 360 V CB 2.147 34.144 31.823 0.289 0.000 1.014 360 V HN 0.791 nan 8.190 nan 0.000 0.425 361 W N 3.696 125.350 121.300 0.591 0.000 2.283 361 W HA 0.707 5.367 4.660 0.000 0.000 0.317 361 W C -0.303 176.318 176.519 0.171 0.000 1.042 361 W CA -0.251 57.430 57.345 0.560 0.000 1.348 361 W CB 1.338 31.279 29.460 0.803 0.000 1.216 361 W HN 0.436 nan 8.180 nan 0.000 0.404 362 I N 4.229 124.909 120.570 0.185 0.000 2.331 362 I HA 0.426 4.596 4.170 0.000 0.000 0.292 362 I C 0.931 176.824 176.117 -0.374 0.000 0.998 362 I CA -0.435 60.763 61.300 -0.169 0.000 1.267 362 I CB 0.853 38.728 38.000 -0.209 0.000 1.386 362 I HN 0.395 nan 8.210 nan 0.000 0.476 363 G N 6.106 114.431 108.800 -0.791 0.000 2.371 363 G HA2 0.796 4.756 3.960 0.000 0.000 0.326 363 G HA3 0.796 4.756 3.960 0.000 0.000 0.326 363 G C -0.787 173.606 174.900 -0.845 0.000 1.127 363 G CA -0.529 44.029 45.100 -0.904 0.000 0.885 363 G HN 0.788 nan 8.290 nan 0.000 0.477 364 R N -0.420 119.355 120.500 -1.209 0.000 2.728 364 R HA 0.582 4.922 4.340 0.000 0.000 0.274 364 R C -0.229 175.540 176.300 -0.886 0.000 1.032 364 R CA -0.759 54.876 56.100 -0.776 0.000 0.866 364 R CB 0.266 30.309 30.300 -0.429 0.000 1.263 364 R HN 0.641 nan 8.270 nan 0.000 0.475 365 T N -0.893 113.492 114.554 -0.282 0.000 2.748 365 T HA 0.220 4.570 4.350 0.000 0.000 0.304 365 T C 0.663 175.295 174.700 -0.113 0.000 1.041 365 T CA -0.445 61.628 62.100 -0.046 0.000 1.033 365 T CB 1.019 69.960 68.868 0.122 0.000 0.995 365 T HN 0.698 nan 8.240 nan 0.000 0.536 366 K N 0.079 120.463 120.400 -0.027 0.000 2.202 366 K HA 0.145 4.465 4.320 0.000 0.000 0.201 366 K C 1.474 178.071 176.600 -0.005 0.000 1.051 366 K CA 0.134 56.399 56.287 -0.037 0.000 0.977 366 K CB 0.061 32.555 32.500 -0.010 0.000 0.792 366 K HN 0.551 nan 8.250 nan 0.000 0.469 367 S N 0.512 116.229 115.700 0.029 0.000 2.603 367 S HA 0.026 4.496 4.470 0.000 0.000 0.268 367 S C 1.073 175.703 174.600 0.050 0.000 1.317 367 S CA -0.198 58.027 58.200 0.042 0.000 1.012 367 S CB 0.978 64.219 63.200 0.068 0.000 0.926 367 S HN 0.380 nan 8.310 nan 0.000 0.539 368 T N 0.382 114.967 114.554 0.052 0.000 3.054 368 T HA 0.302 4.652 4.350 0.000 0.000 0.255 368 T C 0.708 175.449 174.700 0.068 0.000 1.035 368 T CA -0.227 61.905 62.100 0.054 0.000 0.941 368 T CB -0.121 68.775 68.868 0.048 0.000 1.026 368 T HN 0.556 nan 8.240 nan 0.000 0.533 369 N N 0.469 119.220 118.700 0.085 0.000 2.297 369 N HA 0.261 5.001 4.740 0.000 0.000 0.208 369 N C -0.231 175.367 175.510 0.147 0.000 1.176 369 N CA -0.002 53.109 53.050 0.102 0.000 0.882 369 N CB 1.283 39.819 38.487 0.082 0.000 1.134 369 N HN 0.252 nan 8.380 nan 0.000 0.489 370 S N -0.072 115.730 115.700 0.171 0.000 2.667 370 S HA 0.446 4.916 4.470 0.000 0.000 0.292 370 S C -0.119 174.644 174.600 0.272 0.000 1.126 370 S CA -0.693 57.657 58.200 0.251 0.000 0.881 370 S CB 2.338 65.745 63.200 0.346 0.000 1.132 370 S HN 0.014 nan 8.310 nan 0.000 0.492 371 R N 2.088 122.792 120.500 0.340 0.000 3.266 371 R HA 0.322 4.663 4.340 0.000 0.000 0.224 371 R C -0.447 176.129 176.300 0.460 0.000 1.525 371 R CA -0.176 56.130 56.100 0.345 0.000 1.364 371 R CB -0.127 30.356 30.300 0.305 0.000 1.276 371 R HN 0.591 nan 8.270 nan 0.000 0.660 372 S N -0.315 115.586 115.700 0.335 0.000 2.548 372 S HA 0.774 5.245 4.470 0.000 0.000 0.276 372 S C 0.049 174.744 174.600 0.157 0.000 1.129 372 S CA -0.360 57.981 58.200 0.234 0.000 0.931 372 S CB 2.266 65.471 63.200 0.008 0.000 1.068 372 S HN 0.675 nan 8.310 nan 0.000 0.480 373 G N 0.962 109.857 108.800 0.158 0.000 2.819 373 G HA2 0.179 4.139 3.960 0.000 0.000 0.682 373 G HA3 0.179 4.139 3.960 0.000 0.000 0.682 373 G C -1.102 173.966 174.900 0.280 0.000 1.481 373 G CA -0.287 44.908 45.100 0.159 0.000 0.904 373 G HN 1.608 nan 8.290 nan 0.000 0.563 374 F N 0.794 120.794 119.950 0.083 0.000 2.665 374 F HA 0.667 5.194 4.527 0.000 0.000 0.308 374 F C -0.456 175.368 175.800 0.039 0.000 1.112 374 F CA 0.065 58.106 58.000 0.068 0.000 0.972 374 F CB 1.924 41.001 39.000 0.128 0.000 1.295 374 F HN 1.073 nan 8.300 nan 0.000 0.440 375 E N 4.479 124.381 120.200 -0.497 0.000 2.390 375 E HA 0.468 4.818 4.350 0.000 0.000 0.280 375 E C -2.017 174.349 176.600 -0.389 0.000 0.992 375 E CA -1.168 55.090 56.400 -0.236 0.000 0.790 375 E CB 2.207 31.808 29.700 -0.165 0.000 1.248 375 E HN 0.378 nan 8.360 nan 0.000 0.447 376 M N 2.426 121.953 119.600 -0.122 0.000 2.227 376 M HA 0.506 4.986 4.480 0.000 0.000 0.335 376 M C -0.773 175.641 176.300 0.190 0.000 1.053 376 M CA -0.617 54.663 55.300 -0.032 0.000 0.973 376 M CB 0.781 33.382 32.600 0.002 0.000 1.623 376 M HN 0.608 nan 8.290 nan 0.000 0.434 377 I N 2.321 122.941 120.570 0.084 0.000 2.509 377 I HA 0.394 4.564 4.170 0.000 0.000 0.293 377 I C -0.934 175.129 176.117 -0.090 0.000 1.020 377 I CA -0.562 60.662 61.300 -0.126 0.000 1.088 377 I CB 2.381 40.022 38.000 -0.598 0.000 1.267 377 I HN 0.713 nan 8.210 nan 0.000 0.430 378 W N 7.571 128.560 121.300 -0.519 0.000 2.299 378 W HA 0.341 5.001 4.660 0.000 0.000 0.319 378 W C -1.284 175.021 176.519 -0.356 0.000 1.008 378 W CA -0.552 56.247 57.345 -0.909 0.000 1.384 378 W CB 1.280 29.820 29.460 -1.534 0.000 1.220 378 W HN 0.483 nan 8.180 nan 0.000 0.402 379 D N 9.305 129.163 120.400 -0.903 0.000 2.473 379 D HA 0.302 4.942 4.640 0.000 0.000 0.226 379 D C -2.018 173.573 176.300 -1.180 0.000 1.089 379 D CA -2.236 51.317 54.000 -0.745 0.000 0.883 379 D CB 1.616 42.213 40.800 -0.340 0.000 1.029 379 D HN 0.076 nan 8.370 nan 0.000 0.517 380 P HA 0.010 nan 4.420 nan 0.000 0.272 380 P C -0.313 176.707 177.300 -0.466 0.000 1.254 380 P CA -0.313 62.171 63.100 -1.026 0.000 0.795 380 P CB 0.408 31.832 31.700 -0.461 0.000 1.022 381 N N -0.675 117.892 118.700 -0.223 0.000 2.770 381 N HA -0.188 4.552 4.740 0.000 0.000 0.283 381 N C 0.919 176.364 175.510 -0.110 0.000 1.009 381 N CA 1.361 54.352 53.050 -0.098 0.000 0.828 381 N CB -1.437 37.010 38.487 -0.066 0.000 0.939 381 N HN 0.801 nan 8.380 nan 0.000 0.580 382 G N -1.484 107.266 108.800 -0.084 0.000 3.873 382 G HA2 -0.022 3.938 3.960 0.000 0.000 0.232 382 G HA3 -0.022 3.938 3.960 0.000 0.000 0.232 382 G C 0.693 175.616 174.900 0.039 0.000 1.097 382 G CA -0.201 44.857 45.100 -0.070 0.000 0.889 382 G HN 0.498 nan 8.290 nan 0.000 0.532 383 W N 2.515 123.764 121.300 -0.085 0.000 2.576 383 W HA 0.046 4.706 4.660 0.000 0.000 0.275 383 W C 1.383 177.910 176.519 0.012 0.000 1.241 383 W CA 1.770 59.088 57.345 -0.044 0.000 1.328 383 W CB 0.162 29.576 29.460 -0.075 0.000 1.092 383 W HN 0.201 nan 8.180 nan 0.000 0.586 384 T N -2.167 112.530 114.554 0.238 0.000 3.010 384 T HA 0.185 4.535 4.350 0.000 0.000 0.257 384 T C 0.207 174.957 174.700 0.084 0.000 1.020 384 T CA 0.005 62.211 62.100 0.176 0.000 0.938 384 T CB 0.549 69.547 68.868 0.216 0.000 1.049 384 T HN -0.221 nan 8.240 nan 0.000 0.522 385 E N 1.460 121.685 120.200 0.043 0.000 2.299 385 E HA 0.522 4.872 4.350 0.000 0.000 0.260 385 E C -1.031 175.555 176.600 -0.025 0.000 0.944 385 E CA -0.632 55.771 56.400 0.005 0.000 0.815 385 E CB 1.918 31.610 29.700 -0.014 0.000 1.252 385 E HN 0.077 nan 8.360 nan 0.000 0.418 386 T N 1.805 116.339 114.554 -0.033 0.000 2.788 386 T HA 0.497 4.848 4.350 0.000 0.000 0.296 386 T C -0.713 173.944 174.700 -0.072 0.000 1.009 386 T CA -0.686 61.383 62.100 -0.053 0.000 0.949 386 T CB 0.722 69.571 68.868 -0.032 0.000 0.946 386 T HN 0.202 nan 8.240 nan 0.000 0.453 387 D N 0.844 121.180 120.400 -0.107 0.000 2.895 387 D HA 0.505 5.145 4.640 0.000 0.000 0.320 387 D C 0.242 176.456 176.300 -0.143 0.000 1.249 387 D CA -0.604 53.331 54.000 -0.108 0.000 0.997 387 D CB 1.753 42.492 40.800 -0.101 0.000 1.430 387 D HN 0.330 nan 8.370 nan 0.000 0.558 388 S N -0.946 114.685 115.700 -0.114 0.000 2.744 388 S HA 0.110 4.580 4.470 0.000 0.000 0.265 388 S C 0.343 174.924 174.600 -0.032 0.000 1.065 388 S CA -0.359 57.779 58.200 -0.103 0.000 1.191 388 S CB 0.599 63.744 63.200 -0.092 0.000 1.150 388 S HN 0.450 nan 8.310 nan 0.000 0.646 389 S N 2.183 117.832 115.700 -0.085 0.000 2.565 389 S HA 0.862 5.332 4.470 0.000 0.000 0.290 389 S C -0.568 173.961 174.600 -0.117 0.000 1.150 389 S CA -0.707 57.382 58.200 -0.186 0.000 1.058 389 S CB 0.970 64.043 63.200 -0.211 0.000 1.032 389 S HN 0.382 nan 8.310 nan 0.000 0.510 390 F N -1.071 118.769 119.950 -0.185 0.000 2.686 390 F HA 0.702 5.229 4.527 0.000 0.000 0.311 390 F C 0.531 176.225 175.800 -0.177 0.000 1.128 390 F CA -0.799 57.050 58.000 -0.252 0.000 0.946 390 F CB 0.822 39.666 39.000 -0.260 0.000 1.336 390 F HN 0.472 nan 8.300 nan 0.000 0.457 391 S N -0.578 115.103 115.700 -0.031 0.000 2.483 391 S HA 0.440 4.910 4.470 0.000 0.000 0.221 391 S C 0.239 174.965 174.600 0.210 0.000 1.030 391 S CA 0.388 58.599 58.200 0.018 0.000 0.925 391 S CB 0.198 63.440 63.200 0.071 0.000 0.795 391 S HN 0.482 nan 8.310 nan 0.000 0.511 395 Q N 4.194 124.170 119.800 0.294 0.000 2.320 395 Q HA 0.237 4.577 4.340 0.000 0.000 0.268 395 Q C -1.069 175.078 176.000 0.244 0.000 1.023 395 Q CA -0.722 55.271 55.803 0.317 0.000 0.744 395 Q CB 1.183 30.188 28.738 0.444 0.000 1.246 395 Q HN 0.494 nan 8.270 nan 0.000 0.462 396 D N 4.078 124.617 120.400 0.232 0.000 2.399 396 D HA 0.114 4.754 4.640 0.000 0.000 0.241 396 D C 0.629 177.112 176.300 0.305 0.000 1.133 396 D CA 0.410 54.535 54.000 0.209 0.000 0.890 396 D CB 1.346 42.254 40.800 0.181 0.000 1.201 396 D HN 0.655 nan 8.370 nan 0.000 0.432 397 I N -0.095 120.660 120.570 0.308 0.000 4.578 397 I HA 0.001 4.171 4.170 0.000 0.000 0.312 397 I C -0.228 176.171 176.117 0.470 0.000 1.224 397 I CA 0.263 61.831 61.300 0.447 0.000 1.318 397 I CB 1.030 39.210 38.000 0.301 0.000 1.388 397 I HN 0.056 nan 8.210 nan 0.000 0.461 398 V N 1.680 121.799 119.914 0.341 0.000 2.623 398 V HA 0.612 4.732 4.120 0.000 0.000 0.304 398 V C -0.095 176.081 176.094 0.138 0.000 1.054 398 V CA -1.068 61.382 62.300 0.251 0.000 0.882 398 V CB 1.665 33.681 31.823 0.321 0.000 1.002 398 V HN 0.190 nan 8.190 nan 0.000 0.424 399 A N 4.392 127.236 122.820 0.039 0.000 2.466 399 A HA 0.441 4.761 4.320 0.000 0.000 0.238 399 A C 1.177 178.754 177.584 -0.012 0.000 1.074 399 A CA -0.042 51.992 52.037 -0.004 0.000 0.774 399 A CB 0.013 18.975 19.000 -0.062 0.000 1.015 399 A HN 0.871 nan 8.150 nan 0.000 0.498 400 I N 1.067 121.623 120.570 -0.023 0.000 2.700 400 I HA -0.204 3.966 4.170 0.000 0.000 0.261 400 I C 2.150 178.192 176.117 -0.126 0.000 1.219 400 I CA 1.739 63.011 61.300 -0.047 0.000 1.463 400 I CB -0.806 37.172 38.000 -0.036 0.000 1.092 400 I HN 0.828 nan 8.210 nan 0.000 0.452 401 T N -3.423 111.050 114.554 -0.136 0.000 3.148 401 T HA 0.105 4.455 4.350 0.000 0.000 0.253 401 T C 0.479 174.999 174.700 -0.301 0.000 1.134 401 T CA -0.014 61.961 62.100 -0.208 0.000 1.051 401 T CB -0.175 68.607 68.868 -0.142 0.000 0.959 401 T HN 0.145 nan 8.240 nan 0.000 0.525 402 D N 0.301 120.557 120.400 -0.240 0.000 2.481 402 D HA 0.271 4.911 4.640 0.000 0.000 0.244 402 D C -0.841 175.382 176.300 -0.128 0.000 1.057 402 D CA -0.656 53.212 54.000 -0.219 0.000 0.848 402 D CB 1.429 42.199 40.800 -0.051 0.000 1.388 402 D HN 0.374 nan 8.370 nan 0.000 0.475 403 W N 1.580 122.929 121.300 0.082 0.000 2.181 403 W HA 0.154 4.814 4.660 0.000 0.000 0.335 403 W C 1.450 178.051 176.519 0.136 0.000 1.310 403 W CA -0.229 57.175 57.345 0.098 0.000 1.226 403 W CB 0.605 30.107 29.460 0.071 0.000 1.155 403 W HN 0.283 nan 8.180 nan 0.000 0.565 404 S N 1.763 117.733 115.700 0.449 0.000 3.565 404 S HA 0.984 5.454 4.470 0.000 0.000 0.242 404 S C 0.186 174.988 174.600 0.336 0.000 1.023 404 S CA -0.168 58.247 58.200 0.358 0.000 1.300 404 S CB 1.477 64.910 63.200 0.389 0.000 1.198 404 S HN 0.914 nan 8.310 nan 0.000 0.697 405 G N -0.640 108.362 108.800 0.338 0.000 2.566 405 G HA2 0.322 4.283 3.960 0.000 0.000 0.138 405 G HA3 0.322 4.283 3.960 0.000 0.000 0.138 405 G C -1.716 173.457 174.900 0.455 0.000 1.133 405 G CA -0.725 44.592 45.100 0.362 0.000 1.037 405 G HN 0.548 nan 8.290 nan 0.000 0.491 406 Y N 1.586 122.046 120.300 0.267 0.000 2.550 406 Y HA 0.500 5.050 4.550 0.000 0.000 0.343 406 Y C 1.223 177.249 175.900 0.209 0.000 1.245 406 Y CA -0.105 58.172 58.100 0.295 0.000 1.462 406 Y CB 1.115 39.852 38.460 0.462 0.000 1.340 406 Y HN 0.820 nan 8.280 nan 0.000 0.604 407 S N 0.348 116.041 115.700 -0.012 0.000 2.556 407 S HA 0.935 5.405 4.470 0.000 0.000 0.271 407 S C -0.614 173.417 174.600 -0.948 0.000 1.135 407 S CA -0.259 57.602 58.200 -0.565 0.000 0.858 407 S CB 2.096 65.203 63.200 -0.154 0.000 1.114 407 S HN 1.061 nan 8.310 nan 0.000 0.468 408 G N 0.536 108.250 108.800 -1.809 0.000 2.660 408 G HA2 0.664 4.624 3.960 0.000 0.000 0.290 408 G HA3 0.664 4.624 3.960 0.000 0.000 0.290 408 G C -0.947 173.400 174.900 -0.922 0.000 1.432 408 G CA -0.297 44.198 45.100 -1.009 0.000 0.807 408 G HN 1.527 nan 8.290 nan 0.000 0.485 409 S N -0.921 114.617 115.700 -0.269 0.000 2.565 409 S HA 0.871 5.341 4.470 0.000 0.000 0.290 409 S C -0.605 174.250 174.600 0.426 0.000 1.150 409 S CA -0.653 57.510 58.200 -0.061 0.000 1.058 409 S CB 1.269 64.436 63.200 -0.054 0.000 1.032 409 S HN 1.557 nan 8.310 nan 0.000 0.510 410 F N 0.023 120.162 119.950 0.316 0.000 2.629 410 F HA 0.914 5.441 4.527 0.000 0.000 0.316 410 F C -0.904 175.059 175.800 0.271 0.000 1.081 410 F CA -1.211 56.999 58.000 0.351 0.000 0.954 410 F CB 0.655 39.910 39.000 0.425 0.000 1.337 410 F HN 0.522 nan 8.300 nan 0.000 0.474 411 V N 1.105 121.211 119.914 0.320 0.000 3.998 411 V HA 0.590 4.710 4.120 0.000 0.000 0.297 411 V C 0.283 176.466 176.094 0.149 0.000 1.378 411 V CA 0.011 62.389 62.300 0.130 0.000 0.949 411 V CB 1.558 33.512 31.823 0.218 0.000 1.258 411 V HN 1.396 nan 8.190 nan 0.000 0.471 412 L N -1.038 120.220 121.223 0.059 0.000 2.346 412 L HA -0.207 4.133 4.340 0.000 0.000 0.468 412 L C 1.155 178.042 176.870 0.030 0.000 0.714 412 L CA 2.729 57.595 54.840 0.044 0.000 3.079 412 L CB -1.776 40.310 42.059 0.045 0.000 0.758 412 L HN 0.686 nan 8.230 nan 0.000 0.731 413 T N -0.628 113.940 114.554 0.023 0.000 2.939 413 T HA 0.463 4.813 4.350 0.000 0.000 0.254 413 T C 1.500 176.204 174.700 0.006 0.000 1.041 413 T CA 1.603 63.709 62.100 0.009 0.000 1.142 413 T CB 0.144 69.007 68.868 -0.008 0.000 0.874 413 T HN 1.428 nan 8.240 nan 0.000 0.452 414 G N 0.625 109.429 108.800 0.008 0.000 2.194 414 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 414 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 414 G C 0.023 174.921 174.900 -0.003 0.000 0.987 414 G CA -0.179 44.924 45.100 0.005 0.000 0.635 414 G HN 0.360 nan 8.290 nan 0.000 0.520 415 L N 1.985 123.202 121.223 -0.010 0.000 2.474 415 L HA 0.371 4.711 4.340 0.000 0.000 0.259 415 L C 1.542 178.403 176.870 -0.014 0.000 1.232 415 L CA 0.760 55.588 54.840 -0.020 0.000 0.821 415 L CB 0.514 42.552 42.059 -0.034 0.000 1.108 415 L HN 0.373 nan 8.230 nan 0.000 0.495 416 D N -1.171 119.218 120.400 -0.018 0.000 2.340 416 D HA 0.072 4.712 4.640 0.000 0.000 0.217 416 D C 0.088 176.378 176.300 -0.016 0.000 1.081 416 D CA -0.050 53.942 54.000 -0.013 0.000 0.842 416 D CB -0.130 40.663 40.800 -0.013 0.000 0.934 416 D HN 0.440 nan 8.370 nan 0.000 0.511 417 c N -1.199 117.387 118.600 -0.023 0.000 3.318 417 c HA 0.735 5.305 4.570 0.000 0.000 0.329 417 c C -0.189 173.881 174.090 -0.033 0.000 1.449 417 c CA -1.327 54.985 56.329 -0.028 0.000 1.397 417 c CB 0.645 43.133 42.510 -0.036 0.000 1.810 417 c HN 0.065 nan 8.230 nan 0.000 0.449 418 I N 1.951 122.498 120.570 -0.038 0.000 2.342 418 I HA 0.349 4.519 4.170 0.000 0.000 0.291 418 I C 0.490 176.548 176.117 -0.098 0.000 1.010 418 I CA -0.136 61.140 61.300 -0.040 0.000 1.308 418 I CB 0.622 38.618 38.000 -0.006 0.000 1.400 418 I HN 0.528 nan 8.210 nan 0.000 0.488 419 R N 8.113 128.543 120.500 -0.117 0.000 2.242 419 R HA 0.305 4.645 4.340 0.000 0.000 0.334 419 R C -2.425 173.704 176.300 -0.286 0.000 1.071 419 R CA -1.503 54.479 56.100 -0.196 0.000 0.922 419 R CB 0.957 31.148 30.300 -0.181 0.000 1.023 419 R HN 0.308 nan 8.270 nan 0.000 0.458 420 P HA 0.212 nan 4.420 nan 0.000 0.285 420 P C -0.576 176.455 177.300 -0.448 0.000 1.259 420 P CA -0.354 62.352 63.100 -0.657 0.000 0.794 420 P CB 1.192 32.170 31.700 -1.203 0.000 0.940 421 c N 3.316 121.649 118.600 -0.444 0.000 3.213 421 c HA 0.847 5.417 4.570 0.000 0.000 0.319 421 c C -0.380 173.549 174.090 -0.269 0.000 1.386 421 c CA -0.350 55.681 56.329 -0.497 0.000 1.494 421 c CB 1.387 42.997 42.510 -1.500 0.000 1.905 421 c HN 0.736 nan 8.230 nan 0.000 0.456 422 F N -0.565 119.222 119.950 -0.272 0.000 2.686 422 F HA 0.863 5.390 4.527 0.000 0.000 0.311 422 F C -1.712 174.233 175.800 0.242 0.000 1.128 422 F CA -1.208 56.620 58.000 -0.287 0.000 0.946 422 F CB 0.938 39.288 39.000 -1.084 0.000 1.336 422 F HN 0.833 nan 8.300 nan 0.000 0.457 423 W N 1.423 122.910 121.300 0.311 0.000 2.936 423 W HA 0.823 5.483 4.660 0.000 0.000 0.338 423 W C -2.416 174.241 176.519 0.230 0.000 1.121 423 W CA -1.562 55.925 57.345 0.238 0.000 1.209 423 W CB 1.002 30.590 29.460 0.214 0.000 1.420 423 W HN 0.535 nan 8.180 nan 0.000 0.516 424 V N 2.010 122.202 119.914 0.464 0.000 2.540 424 V HA 0.220 4.340 4.120 0.000 0.000 0.302 424 V C -0.111 176.239 176.094 0.427 0.000 1.035 424 V CA -0.736 61.690 62.300 0.211 0.000 0.873 424 V CB 1.676 33.419 31.823 -0.133 0.000 0.992 424 V HN 0.625 nan 8.190 nan 0.000 0.428 425 E N 4.679 125.172 120.200 0.489 0.000 2.200 425 E HA 0.441 4.791 4.350 0.000 0.000 0.283 425 E C -1.296 175.472 176.600 0.281 0.000 1.015 425 E CA -0.563 56.081 56.400 0.408 0.000 0.819 425 E CB 1.030 31.024 29.700 0.489 0.000 1.081 425 E HN 0.622 nan 8.360 nan 0.000 0.397 426 L N 6.745 128.104 121.223 0.228 0.000 2.272 426 L HA 0.402 4.742 4.340 0.000 0.000 0.284 426 L C -0.091 176.890 176.870 0.184 0.000 1.045 426 L CA -0.571 54.405 54.840 0.227 0.000 0.842 426 L CB 0.613 42.804 42.059 0.220 0.000 1.224 426 L HN 0.516 nan 8.230 nan 0.000 0.430 427 I N 4.325 124.997 120.570 0.171 0.000 2.371 427 I HA 0.310 4.480 4.170 0.000 0.000 0.290 427 I C 0.145 176.246 176.117 -0.026 0.000 1.028 427 I CA -0.301 61.036 61.300 0.062 0.000 1.345 427 I CB 0.581 38.588 38.000 0.012 0.000 1.407 427 I HN 0.509 nan 8.210 nan 0.000 0.501 428 R N 4.321 124.784 120.500 -0.061 0.000 2.740 428 R HA 0.806 5.146 4.340 0.000 0.000 0.282 428 R C 0.157 176.197 176.300 -0.433 0.000 0.969 428 R CA -0.527 55.461 56.100 -0.187 0.000 0.918 428 R CB 1.637 31.941 30.300 0.006 0.000 1.175 428 R HN 0.897 nan 8.270 nan 0.000 0.464 429 G N 1.809 110.221 108.800 -0.647 0.000 2.443 429 G HA2 -0.205 3.755 3.960 0.000 0.000 0.209 429 G HA3 -0.205 3.755 3.960 0.000 0.000 0.209 429 G C -0.899 173.640 174.900 -0.603 0.000 1.176 429 G CA -0.799 43.775 45.100 -0.877 0.000 1.074 429 G HN 0.478 nan 8.290 nan 0.000 0.577 430 R N 1.706 121.900 120.500 -0.509 0.000 2.641 430 R HA 0.400 4.740 4.340 0.000 0.000 0.269 430 R C -1.149 174.978 176.300 -0.289 0.000 1.074 430 R CA -0.686 55.209 56.100 -0.342 0.000 1.133 430 R CB 0.864 31.013 30.300 -0.253 0.000 1.029 430 R HN 0.431 nan 8.270 nan 0.000 0.488 431 P HA 0.002 nan 4.420 nan 0.000 0.251 431 P C 0.053 177.209 177.300 -0.240 0.000 1.223 431 P CA 0.652 63.630 63.100 -0.202 0.000 0.796 431 P CB 0.512 32.132 31.700 -0.133 0.000 1.068 432 K N 0.354 120.528 120.400 -0.377 0.000 2.296 432 K HA 0.100 4.420 4.320 0.000 0.000 0.200 432 K C 1.006 177.423 176.600 -0.305 0.000 1.048 432 K CA 0.686 56.718 56.287 -0.426 0.000 0.966 432 K CB 0.342 32.228 32.500 -1.022 0.000 0.754 432 K HN 0.432 nan 8.250 nan 0.000 0.466 436 T N -0.915 113.470 114.554 -0.281 0.000 2.831 436 T HA 0.755 5.105 4.350 0.000 0.000 0.287 436 T C 1.069 175.588 174.700 -0.301 0.000 1.070 436 T CA -0.539 61.348 62.100 -0.356 0.000 1.010 436 T CB 1.046 69.383 68.868 -0.885 0.000 1.264 436 T HN 0.871 nan 8.240 nan 0.000 0.532 437 I N -2.396 118.062 120.570 -0.187 0.000 3.941 437 I HA 0.432 4.603 4.170 0.000 0.000 0.321 437 I C 0.386 176.501 176.117 -0.002 0.000 1.284 437 I CA -0.794 60.488 61.300 -0.031 0.000 1.226 437 I CB 0.094 38.163 38.000 0.114 0.000 1.045 437 I HN 0.620 nan 8.210 nan 0.000 0.420 438 W N 1.285 122.548 121.300 -0.063 0.000 2.869 438 W HA 0.748 5.408 4.660 0.000 0.000 0.345 438 W C -1.142 175.319 176.519 -0.096 0.000 1.191 438 W CA -1.105 56.202 57.345 -0.064 0.000 1.104 438 W CB 0.256 29.682 29.460 -0.057 0.000 1.471 438 W HN -0.307 nan 8.180 nan 0.000 0.612 439 T N 1.349 116.000 114.554 0.163 0.000 3.032 439 T HA 0.436 4.786 4.350 0.000 0.000 0.312 439 T C -1.244 173.602 174.700 0.243 0.000 1.078 439 T CA -0.258 61.850 62.100 0.015 0.000 1.028 439 T CB 1.953 70.784 68.868 -0.063 0.000 1.091 439 T HN 0.569 nan 8.240 nan 0.000 0.457 440 S N 1.090 116.946 115.700 0.260 0.000 2.625 440 S HA 0.899 5.369 4.470 0.000 0.000 0.271 440 S C -1.086 173.591 174.600 0.128 0.000 1.161 440 S CA -0.407 57.913 58.200 0.200 0.000 0.820 440 S CB 1.732 65.068 63.200 0.226 0.000 1.137 440 S HN 1.110 nan 8.310 nan 0.000 0.470 441 G N 0.837 109.680 108.800 0.073 0.000 2.612 441 G HA2 0.619 4.579 3.960 0.000 0.000 0.298 441 G HA3 0.619 4.579 3.960 0.000 0.000 0.298 441 G C -1.026 173.904 174.900 0.050 0.000 1.336 441 G CA -0.392 44.752 45.100 0.074 0.000 0.953 441 G HN 0.693 nan 8.290 nan 0.000 0.482 442 S N -0.785 114.964 115.700 0.081 0.000 2.745 442 S HA 0.856 5.326 4.470 0.000 0.000 0.292 442 S C 0.242 174.888 174.600 0.077 0.000 1.127 442 S CA -0.394 57.840 58.200 0.057 0.000 1.007 442 S CB 1.478 64.731 63.200 0.087 0.000 1.165 442 S HN 1.341 nan 8.310 nan 0.000 0.544 443 S N 0.151 115.885 115.700 0.057 0.000 2.569 443 S HA 0.815 5.285 4.470 0.000 0.000 0.280 443 S C -0.881 173.768 174.600 0.083 0.000 1.111 443 S CA -0.932 57.323 58.200 0.091 0.000 0.887 443 S CB 0.892 64.104 63.200 0.019 0.000 1.095 443 S HN 0.789 nan 8.310 nan 0.000 0.476 444 I N -0.840 119.814 120.570 0.139 0.000 2.894 444 I HA 0.899 5.069 4.170 0.000 0.000 0.302 444 I C -0.834 175.329 176.117 0.076 0.000 1.188 444 I CA -0.884 60.442 61.300 0.045 0.000 1.014 444 I CB 2.293 40.384 38.000 0.150 0.000 1.242 444 I HN 0.880 nan 8.210 nan 0.000 0.430 445 S N 2.748 118.333 115.700 -0.192 0.000 2.564 445 S HA 0.855 5.325 4.470 0.000 0.000 0.274 445 S C -1.318 172.990 174.600 -0.487 0.000 1.124 445 S CA -0.586 57.588 58.200 -0.042 0.000 0.869 445 S CB 1.878 65.249 63.200 0.286 0.000 1.105 445 S HN 0.579 nan 8.310 nan 0.000 0.472 446 F N -0.533 119.141 119.950 -0.460 0.000 2.613 446 F HA 0.773 5.300 4.527 0.000 0.000 0.314 446 F C -0.078 175.569 175.800 -0.254 0.000 1.075 446 F CA -0.994 56.781 58.000 -0.375 0.000 0.945 446 F CB 1.629 40.316 39.000 -0.521 0.000 1.310 446 F HN 0.823 nan 8.300 nan 0.000 0.467 447 c N 0.471 119.129 118.600 0.097 0.000 2.779 447 c HA 0.660 5.230 4.570 0.000 0.000 0.314 447 c C 1.616 175.685 174.090 -0.034 0.000 1.231 447 c CA -0.196 56.109 56.329 -0.039 0.000 1.652 447 c CB 1.373 43.702 42.510 -0.302 0.000 2.198 447 c HN 1.085 nan 8.230 nan 0.000 0.483 448 G N 0.827 109.452 108.800 -0.292 0.000 2.955 448 G HA2 0.025 3.985 3.960 0.000 0.000 0.210 448 G HA3 0.025 3.985 3.960 0.000 0.000 0.210 448 G C 0.360 174.904 174.900 -0.593 0.000 1.364 448 G CA 1.807 46.487 45.100 -0.700 0.000 0.788 448 G HN 1.428 nan 8.290 nan 0.000 0.715 449 V N -0.553 119.133 119.914 -0.381 0.000 3.456 449 V HA -0.187 3.933 4.120 0.000 0.000 0.495 449 V C 0.810 176.733 176.094 -0.285 0.000 0.682 449 V CA 0.659 62.794 62.300 -0.275 0.000 2.042 449 V CB -0.862 30.842 31.823 -0.198 0.000 2.479 449 V HN 0.750 nan 8.190 nan 0.000 0.506 450 N N 1.243 119.825 118.700 -0.197 0.000 2.290 450 N HA 0.018 4.759 4.740 0.000 0.000 0.179 450 N C 1.034 176.469 175.510 -0.125 0.000 1.016 450 N CA 1.056 54.007 53.050 -0.166 0.000 0.871 450 N CB 0.001 38.415 38.487 -0.122 0.000 0.987 450 N HN 1.041 nan 8.380 nan 0.000 0.431 451 S N -0.172 115.470 115.700 -0.096 0.000 2.606 451 S HA 0.105 4.575 4.470 0.000 0.000 0.257 451 S C -0.045 174.524 174.600 -0.052 0.000 1.327 451 S CA -0.671 57.493 58.200 -0.059 0.000 0.984 451 S CB 0.691 63.868 63.200 -0.039 0.000 0.941 451 S HN 0.143 nan 8.310 nan 0.000 0.576 452 D N -0.470 119.919 120.400 -0.018 0.000 2.229 452 D HA 0.586 5.226 4.640 0.000 0.000 0.249 452 D C 0.131 176.455 176.300 0.041 0.000 1.027 452 D CA -0.137 53.867 54.000 0.007 0.000 0.923 452 D CB 1.324 42.138 40.800 0.023 0.000 1.174 452 D HN 0.633 nan 8.370 nan 0.000 0.443 453 T N 0.280 114.881 114.554 0.079 0.000 2.780 453 T HA 0.694 5.044 4.350 0.000 0.000 0.263 453 T C -0.677 174.130 174.700 0.178 0.000 0.993 453 T CA -0.703 61.484 62.100 0.145 0.000 1.010 453 T CB 0.901 69.889 68.868 0.201 0.000 1.642 453 T HN 0.202 nan 8.240 nan 0.000 0.587 454 V N -0.200 119.873 119.914 0.266 0.000 2.851 454 V HA 0.710 4.830 4.120 0.000 0.000 0.307 454 V C 0.224 176.556 176.094 0.398 0.000 1.129 454 V CA -1.226 61.229 62.300 0.258 0.000 0.932 454 V CB 1.632 33.556 31.823 0.169 0.000 1.024 454 V HN 1.114 nan 8.190 nan 0.000 0.426 455 G N 1.118 110.119 108.800 0.335 0.000 2.420 455 G HA2 0.563 4.524 3.960 0.000 0.000 0.284 455 G HA3 0.563 4.524 3.960 0.000 0.000 0.284 455 G C -1.354 173.779 174.900 0.389 0.000 1.177 455 G CA 0.051 45.389 45.100 0.397 0.000 0.841 455 G HN 0.738 nan 8.290 nan 0.000 0.527 456 W N -0.049 121.291 121.300 0.067 0.000 2.882 456 W HA 0.630 5.290 4.660 0.000 0.000 0.435 456 W C -0.973 175.407 176.519 -0.231 0.000 0.998 456 W CA -0.796 56.381 57.345 -0.281 0.000 1.293 456 W CB 1.116 30.084 29.460 -0.820 0.000 1.425 456 W HN 0.700 nan 8.180 nan 0.000 0.633 457 S N 1.599 116.828 115.700 -0.786 0.000 2.733 457 S HA 0.493 4.963 4.470 0.000 0.000 0.294 457 S C -1.611 172.575 174.600 -0.690 0.000 1.149 457 S CA -0.423 57.478 58.200 -0.498 0.000 1.034 457 S CB 0.229 63.166 63.200 -0.437 0.000 1.015 457 S HN 0.331 nan 8.310 nan 0.000 0.486 458 W N 6.898 128.191 121.300 -0.010 0.000 2.149 458 W HA 0.295 4.955 4.660 0.000 0.000 0.291 458 W C -2.528 174.030 176.519 0.065 0.000 0.875 458 W CA -1.820 55.541 57.345 0.027 0.000 1.885 458 W CB 0.783 30.379 29.460 0.226 0.000 2.062 458 W HN 0.535 nan 8.180 nan 0.000 0.391 459 P HA -0.001 nan 4.420 nan 0.000 0.275 459 P C 0.690 178.084 177.300 0.157 0.000 1.266 459 P CA 0.239 63.421 63.100 0.136 0.000 0.793 459 P CB 1.664 33.388 31.700 0.041 0.000 1.074 460 D N 0.005 120.506 120.400 0.168 0.000 2.097 460 D HA -0.104 4.536 4.640 0.000 0.000 0.195 460 D C 1.398 177.783 176.300 0.142 0.000 0.989 460 D CA 2.434 56.534 54.000 0.166 0.000 0.827 460 D CB -0.767 40.148 40.800 0.191 0.000 0.966 460 D HN 0.685 nan 8.370 nan 0.000 0.456 461 G N -0.736 108.142 108.800 0.130 0.000 2.159 461 G HA2 -0.162 3.798 3.960 0.000 0.000 0.256 461 G HA3 -0.162 3.798 3.960 0.000 0.000 0.256 461 G C 0.321 175.306 174.900 0.142 0.000 0.977 461 G CA 0.490 45.657 45.100 0.112 0.000 0.652 461 G HN 0.766 nan 8.290 nan 0.000 0.531 462 A N -0.211 122.722 122.820 0.189 0.000 2.302 462 A HA 0.691 5.011 4.320 0.000 0.000 0.285 462 A C 0.293 178.033 177.584 0.261 0.000 1.105 462 A CA -0.188 52.006 52.037 0.262 0.000 0.816 462 A CB 0.522 19.729 19.000 0.346 0.000 1.067 462 A HN 0.395 nan 8.150 nan 0.000 0.489 463 E N 1.513 121.898 120.200 0.308 0.000 2.046 463 E HA 0.392 4.742 4.350 0.000 0.000 0.279 463 E C -0.931 175.886 176.600 0.363 0.000 0.989 463 E CA -0.055 56.500 56.400 0.258 0.000 0.798 463 E CB 0.791 30.599 29.700 0.181 0.000 1.086 463 E HN 0.520 nan 8.360 nan 0.000 0.399 464 L N 4.214 125.596 121.223 0.264 0.000 2.375 464 L HA 0.523 4.863 4.340 0.000 0.000 0.268 464 L C -1.471 175.509 176.870 0.183 0.000 1.058 464 L CA -1.891 53.093 54.840 0.239 0.000 0.803 464 L CB 0.382 42.482 42.059 0.068 0.000 1.212 464 L HN 0.403 nan 8.230 nan 0.000 0.451 465 P HA 0.336 nan 4.420 nan 0.000 0.278 465 P C -0.967 176.614 177.300 0.469 0.000 1.266 465 P CA -0.420 62.822 63.100 0.235 0.000 0.807 465 P CB 0.881 32.667 31.700 0.145 0.000 1.094 466 F N -0.591 119.518 119.950 0.264 0.000 2.364 466 F HA 0.170 4.697 4.527 0.000 0.000 0.316 466 F C 2.135 178.006 175.800 0.119 0.000 1.133 466 F CA -0.981 57.129 58.000 0.182 0.000 1.051 466 F CB -0.811 38.291 39.000 0.170 0.000 1.342 466 F HN 0.216 nan 8.300 nan 0.000 0.507 467 T N 1.561 116.237 114.554 0.203 0.000 3.118 467 T HA 0.036 4.386 4.350 0.000 0.000 0.269 467 T C 0.711 175.493 174.700 0.137 0.000 1.166 467 T CA 0.711 62.873 62.100 0.104 0.000 1.073 467 T CB -0.877 67.998 68.868 0.011 0.000 0.884 467 T HN 0.348 nan 8.240 nan 0.000 0.550 468 I N 0.000 120.711 120.570 0.235 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.436 61.300 0.227 0.000 1.566 468 I CB 0.000 38.095 38.000 0.159 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494