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 1ncb_1_N DATA FIRST_RESID 81 DATA SEQUENCE IRDFNNLTKG LcTINSWHIY GKDNAVRIGE DSDVLVTREP YVScDPDEcR DATA SEQUENCE FYALSQGTTI RGKHSNGTIH DRSQYRALIS WPLSSPPTYN SRVEcIGWSS DATA SEQUENCE TScHDGKTRM SIcISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcHNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLAG TAKHIEEcSc DATA SEQUENCE YGERAEITcT cRDNWQGSNR PVIRIDPVAM THTSQYIcSP VLTDNPRPDD DATA SEQUENCE PTVXGKcNDP YPGNNNNGVK GFSYLDGVNT WLGRTISIAS RSGYEMLKVP DATA SEQUENCE NALTDDKSKP TQXGQTIVLN TDWSGYSGSF MWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWDWPD GAKIEYFL 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.133 176.117 0.027 0.000 1.063 81 I CA 0.000 61.317 61.300 0.029 0.000 1.566 81 I CB 0.000 38.114 38.000 0.189 0.000 1.214 82 R N 1.285 121.801 120.500 0.028 0.000 2.772 82 R HA 0.454 4.794 4.340 0.000 0.000 0.358 82 R C -1.572 174.709 176.300 -0.030 0.000 1.143 82 R CA -0.158 55.937 56.100 -0.009 0.000 1.153 82 R CB -0.228 30.067 30.300 -0.009 0.000 1.329 82 R HN 0.643 nan 8.270 nan 0.000 0.615 83 D N -0.621 119.770 120.400 -0.015 0.000 2.745 83 D HA 0.131 4.771 4.640 0.000 0.000 0.221 83 D C -0.861 175.478 176.300 0.065 0.000 1.237 83 D CA -0.462 53.521 54.000 -0.029 0.000 0.781 83 D CB 0.926 41.757 40.800 0.051 0.000 1.575 83 D HN -0.147 nan 8.370 nan 0.000 0.482 84 F N 1.373 121.403 119.950 0.134 0.000 2.586 84 F HA 0.155 4.682 4.527 0.000 0.000 0.344 84 F C 1.648 177.526 175.800 0.130 0.000 1.188 84 F CA 0.231 58.319 58.000 0.146 0.000 1.359 84 F CB 0.310 39.364 39.000 0.090 0.000 1.129 84 F HN 0.165 nan 8.300 nan 0.000 0.609 85 N N 1.373 120.299 118.700 0.377 0.000 2.443 85 N HA 0.206 4.946 4.740 0.000 0.000 0.295 85 N C -1.385 174.116 175.510 -0.016 0.000 1.076 85 N CA -0.551 52.597 53.050 0.162 0.000 0.919 85 N CB 0.525 39.088 38.487 0.126 0.000 1.176 85 N HN 0.486 nan 8.380 nan 0.000 0.487 86 N N 2.498 121.152 118.700 -0.076 0.000 2.314 86 N HA 0.343 5.083 4.740 0.000 0.000 0.294 86 N C -0.874 174.664 175.510 0.047 0.000 1.029 86 N CA -0.437 52.485 53.050 -0.213 0.000 0.845 86 N CB 1.835 40.218 38.487 -0.174 0.000 1.321 86 N HN 0.433 nan 8.380 nan 0.000 0.481 87 L N 1.402 122.794 121.223 0.283 0.000 2.334 87 L HA 0.274 4.614 4.340 0.000 0.000 0.286 87 L C 1.591 178.630 176.870 0.282 0.000 1.108 87 L CA -0.268 54.734 54.840 0.271 0.000 0.875 87 L CB -0.206 41.974 42.059 0.202 0.000 1.246 87 L HN 0.636 nan 8.230 nan 0.000 0.439 88 T N -1.836 112.846 114.554 0.213 0.000 3.057 88 T HA 0.133 4.483 4.350 0.000 0.000 0.254 88 T C 0.894 175.620 174.700 0.043 0.000 1.094 88 T CA 0.115 62.284 62.100 0.114 0.000 1.088 88 T CB 0.211 69.109 68.868 0.052 0.000 0.934 88 T HN 0.281 nan 8.240 nan 0.000 0.497 89 K N 0.703 121.083 120.400 -0.034 0.000 2.240 89 K HA 0.708 5.028 4.320 0.000 0.000 0.237 89 K C 0.478 177.074 176.600 -0.006 0.000 1.027 89 K CA -0.375 55.759 56.287 -0.255 0.000 0.937 89 K CB 0.815 32.766 32.500 -0.915 0.000 1.171 89 K HN 0.268 nan 8.250 nan 0.000 0.479 90 G N -0.222 108.554 108.800 -0.040 0.000 2.537 90 G HA2 0.506 4.466 3.960 0.000 0.000 0.323 90 G HA3 0.506 4.466 3.960 0.000 0.000 0.323 90 G C -0.772 174.214 174.900 0.143 0.000 1.207 90 G CA -0.915 44.256 45.100 0.119 0.000 0.976 90 G HN 0.381 nan 8.290 nan 0.000 0.487 91 L N -0.414 120.942 121.223 0.222 0.000 2.483 91 L HA 0.128 4.468 4.340 0.000 0.000 0.275 91 L C 0.573 177.472 176.870 0.048 0.000 1.220 91 L CA -0.452 54.491 54.840 0.172 0.000 0.833 91 L CB 0.133 42.294 42.059 0.170 0.000 1.102 91 L HN 0.375 nan 8.230 nan 0.000 0.490 92 c N 0.068 118.658 118.600 -0.017 0.000 2.403 92 c HA 0.246 4.816 4.570 0.000 0.000 0.361 92 c C 0.745 174.787 174.090 -0.080 0.000 1.274 92 c CA -0.777 55.513 56.329 -0.065 0.000 2.433 92 c CB 0.617 43.064 42.510 -0.104 0.000 2.323 92 c HN 0.738 nan 8.230 nan 0.000 0.614 93 T N 3.497 118.002 114.554 -0.082 0.000 2.829 93 T HA 0.136 4.486 4.350 0.000 0.000 0.293 93 T C 0.116 174.713 174.700 -0.171 0.000 0.970 93 T CA 0.206 62.260 62.100 -0.077 0.000 1.168 93 T CB -0.292 68.535 68.868 -0.069 0.000 0.911 93 T HN 0.315 nan 8.240 nan 0.000 0.535 94 I N 4.247 124.723 120.570 -0.157 0.000 2.281 94 I HA 0.242 4.412 4.170 0.000 0.000 0.293 94 I C 0.604 176.562 176.117 -0.264 0.000 1.085 94 I CA -0.320 60.721 61.300 -0.432 0.000 1.257 94 I CB 0.028 37.709 38.000 -0.532 0.000 1.430 94 I HN 0.611 nan 8.210 nan 0.000 0.489 95 N N 2.884 121.331 118.700 -0.421 0.000 2.294 95 N HA 0.034 4.774 4.740 0.000 0.000 0.186 95 N C 0.312 175.650 175.510 -0.288 0.000 1.107 95 N CA 0.036 52.893 53.050 -0.321 0.000 0.884 95 N CB 0.639 38.588 38.487 -0.897 0.000 1.030 95 N HN 0.713 nan 8.380 nan 0.000 0.482 96 S N -1.828 113.521 115.700 -0.586 0.000 2.755 96 S HA 0.554 5.024 4.470 0.000 0.000 0.286 96 S C -2.117 172.006 174.600 -0.796 0.000 1.207 96 S CA -1.124 56.843 58.200 -0.388 0.000 0.892 96 S CB 1.146 64.322 63.200 -0.040 0.000 1.240 96 S HN 0.147 nan 8.310 nan 0.000 0.525 97 W N 0.951 122.215 121.300 -0.060 0.000 2.883 97 W HA 0.645 5.306 4.660 0.000 0.000 0.335 97 W C -0.656 175.862 176.519 -0.003 0.000 1.083 97 W CA -0.335 56.957 57.345 -0.087 0.000 1.233 97 W CB 1.441 30.876 29.460 -0.042 0.000 1.412 97 W HN 1.012 nan 8.180 nan 0.000 0.490 98 H N 0.137 119.274 119.070 0.111 0.000 2.495 98 H HA 0.680 5.236 4.556 0.000 0.000 0.348 98 H C -0.234 175.120 175.328 0.042 0.000 1.113 98 H CA -1.289 54.812 56.048 0.088 0.000 1.195 98 H CB 0.852 30.638 29.762 0.040 0.000 1.521 98 H HN 0.342 nan 8.280 nan 0.000 0.509 99 I N 1.772 122.273 120.570 -0.114 0.000 2.752 99 I HA -0.056 4.114 4.170 0.000 0.000 0.289 99 I C 0.371 176.404 176.117 -0.140 0.000 1.197 99 I CA 0.193 61.307 61.300 -0.311 0.000 1.432 99 I CB -0.078 37.577 38.000 -0.574 0.000 1.359 99 I HN 0.737 nan 8.210 nan 0.000 0.571 100 Y N 4.866 124.994 120.300 -0.288 0.000 2.506 100 Y HA 0.530 5.080 4.550 0.000 0.000 0.287 100 Y C 1.071 176.959 175.900 -0.020 0.000 1.147 100 Y CA 0.491 58.530 58.100 -0.101 0.000 1.241 100 Y CB 0.497 38.894 38.460 -0.106 0.000 1.279 100 Y HN 0.667 nan 8.280 nan 0.000 0.527 101 G N 1.074 109.863 108.800 -0.018 0.000 2.701 101 G HA2 0.492 4.452 3.960 0.000 0.000 0.300 101 G HA3 0.492 4.452 3.960 0.000 0.000 0.300 101 G C -1.948 173.021 174.900 0.115 0.000 1.410 101 G CA -0.826 44.294 45.100 0.033 0.000 1.014 101 G HN 0.011 nan 8.290 nan 0.000 0.509 102 K N 1.229 121.678 120.400 0.082 0.000 2.507 102 K HA 0.274 4.594 4.320 0.000 0.000 0.251 102 K C -0.324 176.375 176.600 0.166 0.000 0.943 102 K CA -0.712 55.654 56.287 0.133 0.000 0.794 102 K CB 2.673 35.224 32.500 0.085 0.000 1.188 102 K HN 0.439 nan 8.250 nan 0.000 0.428 103 D N 1.742 122.310 120.400 0.280 0.000 2.106 103 D HA -0.030 4.610 4.640 0.000 0.000 0.203 103 D C 0.043 176.439 176.300 0.159 0.000 0.977 103 D CA 1.272 55.440 54.000 0.280 0.000 0.844 103 D CB 0.256 41.291 40.800 0.393 0.000 1.002 103 D HN 0.668 nan 8.370 nan 0.000 0.461 104 N N -0.791 117.999 118.700 0.149 0.000 2.708 104 N HA -0.263 4.477 4.740 0.000 0.000 0.251 104 N C 0.930 176.492 175.510 0.087 0.000 1.123 104 N CA 0.738 53.858 53.050 0.118 0.000 0.739 104 N CB -1.206 37.343 38.487 0.104 0.000 1.113 104 N HN 0.307 nan 8.380 nan 0.000 0.561 105 A N 0.065 122.931 122.820 0.077 0.000 1.903 105 A HA -0.201 4.119 4.320 0.000 0.000 0.219 105 A C 2.246 179.823 177.584 -0.012 0.000 1.191 105 A CA 2.298 54.341 52.037 0.009 0.000 0.638 105 A CB -0.550 18.446 19.000 -0.006 0.000 0.823 105 A HN 0.208 nan 8.150 nan 0.000 0.451 106 V N -0.006 119.921 119.914 0.021 0.000 2.453 106 V HA -0.217 3.903 4.120 0.000 0.000 0.247 106 V C 2.636 178.818 176.094 0.146 0.000 1.048 106 V CA 1.990 64.301 62.300 0.018 0.000 1.049 106 V CB -0.808 31.039 31.823 0.040 0.000 0.672 106 V HN 0.520 nan 8.190 nan 0.000 0.457 107 R N -0.028 120.564 120.500 0.154 0.000 2.075 107 R HA -0.047 4.293 4.340 0.000 0.000 0.232 107 R C 2.214 178.588 176.300 0.124 0.000 1.126 107 R CA 1.603 57.812 56.100 0.181 0.000 0.963 107 R CB -0.463 29.923 30.300 0.144 0.000 0.858 107 R HN 0.442 nan 8.270 nan 0.000 0.435 108 I N 0.201 120.812 120.570 0.069 0.000 2.286 108 I HA -0.076 4.095 4.170 0.000 0.000 0.245 108 I C 2.436 178.556 176.117 0.005 0.000 1.104 108 I CA 1.167 62.483 61.300 0.026 0.000 1.397 108 I CB -0.670 37.333 38.000 0.005 0.000 1.072 108 I HN 0.225 nan 8.210 nan 0.000 0.417 109 G N 0.423 109.219 108.800 -0.007 0.000 2.564 109 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 109 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 109 G C 1.516 176.443 174.900 0.046 0.000 1.120 109 G CA 0.462 45.542 45.100 -0.033 0.000 0.752 109 G HN 0.373 nan 8.290 nan 0.000 0.558 110 E N 0.318 120.576 120.200 0.096 0.000 2.371 110 E HA -0.052 4.298 4.350 0.000 0.000 0.194 110 E C 0.247 176.796 176.600 -0.084 0.000 1.012 110 E CA 0.610 56.997 56.400 -0.021 0.000 0.860 110 E CB 0.154 29.660 29.700 -0.323 0.000 0.811 110 E HN 0.411 nan 8.360 nan 0.000 0.502 111 D N -0.267 120.103 120.400 -0.050 0.000 2.914 111 D HA 0.171 4.811 4.640 0.000 0.000 0.349 111 D C -1.472 174.805 176.300 -0.038 0.000 1.540 111 D CA -0.120 53.848 54.000 -0.053 0.000 0.778 111 D CB 0.475 41.235 40.800 -0.067 0.000 1.213 111 D HN -0.159 nan 8.370 nan 0.000 0.451 112 S N -0.640 115.034 115.700 -0.043 0.000 2.607 112 S HA 0.287 4.757 4.470 0.000 0.000 0.273 112 S C -1.212 173.334 174.600 -0.089 0.000 1.148 112 S CA -0.958 57.212 58.200 -0.049 0.000 0.833 112 S CB 1.631 64.799 63.200 -0.053 0.000 1.130 112 S HN -0.003 nan 8.310 nan 0.000 0.470 113 D N 2.210 122.538 120.400 -0.120 0.000 2.600 113 D HA 0.253 4.893 4.640 0.000 0.000 0.226 113 D C -0.390 175.731 176.300 -0.297 0.000 1.119 113 D CA 0.282 54.155 54.000 -0.211 0.000 1.051 113 D CB -0.019 40.614 40.800 -0.279 0.000 1.106 113 D HN 0.100 nan 8.370 nan 0.000 0.491 114 V N 1.995 121.767 119.914 -0.237 0.000 2.617 114 V HA 0.264 4.384 4.120 0.000 0.000 0.298 114 V C 0.750 176.678 176.094 -0.277 0.000 1.048 114 V CA -0.832 61.304 62.300 -0.274 0.000 0.964 114 V CB 2.085 33.771 31.823 -0.229 0.000 1.004 114 V HN 0.233 nan 8.190 nan 0.000 0.466 115 L N 3.791 124.824 121.223 -0.316 0.000 2.399 115 L HA 0.466 4.807 4.340 0.000 0.000 0.266 115 L C -0.357 176.365 176.870 -0.246 0.000 1.114 115 L CA -0.584 54.094 54.840 -0.269 0.000 0.804 115 L CB 1.635 43.523 42.059 -0.285 0.000 1.146 115 L HN 0.348 nan 8.230 nan 0.000 0.451 116 V N 1.271 121.073 119.914 -0.186 0.000 2.432 116 V HA 0.473 4.593 4.120 0.000 0.000 0.275 116 V C 0.431 176.468 176.094 -0.094 0.000 1.043 116 V CA -0.330 61.877 62.300 -0.154 0.000 0.925 116 V CB 1.119 32.879 31.823 -0.105 0.000 0.985 116 V HN 0.995 nan 8.190 nan 0.000 0.466 117 T N 2.864 117.374 114.554 -0.073 0.000 2.778 117 T HA 0.847 5.198 4.350 0.000 0.000 0.293 117 T C -0.678 174.023 174.700 0.001 0.000 1.144 117 T CA -0.934 61.152 62.100 -0.024 0.000 1.010 117 T CB 2.906 71.763 68.868 -0.019 0.000 1.325 117 T HN 0.552 nan 8.240 nan 0.000 0.515 118 R N -0.552 119.963 120.500 0.025 0.000 2.789 118 R HA 0.365 4.705 4.340 0.000 0.000 0.279 118 R C -1.313 175.021 176.300 0.058 0.000 1.010 118 R CA -0.569 55.541 56.100 0.017 0.000 0.855 118 R CB 0.906 31.195 30.300 -0.018 0.000 1.312 118 R HN 0.949 nan 8.270 nan 0.000 0.479 119 E N 0.111 120.350 120.200 0.065 0.000 2.252 119 E HA -0.151 4.199 4.350 0.000 0.000 0.218 119 E C -2.428 174.299 176.600 0.211 0.000 1.253 119 E CA 0.647 57.169 56.400 0.203 0.000 0.705 119 E CB -1.070 28.768 29.700 0.231 0.000 1.172 119 E HN 0.290 nan 8.360 nan 0.000 0.369 120 P HA 0.271 nan 4.420 nan 0.000 0.276 120 P C -0.451 176.670 177.300 -0.299 0.000 1.261 120 P CA -0.082 62.951 63.100 -0.110 0.000 0.800 120 P CB 0.667 32.286 31.700 -0.135 0.000 1.066 121 Y N -3.154 116.772 120.300 -0.624 0.000 2.930 121 Y HA 0.682 5.232 4.550 0.000 0.000 0.336 121 Y C -1.766 173.701 175.900 -0.722 0.000 1.416 121 Y CA -1.288 56.232 58.100 -0.966 0.000 1.091 121 Y CB 0.259 38.490 38.460 -0.382 0.000 1.631 121 Y HN 0.124 nan 8.280 nan 0.000 0.436 122 V N 1.008 120.706 119.914 -0.360 0.000 2.733 122 V HA 0.715 4.836 4.120 0.000 0.000 0.306 122 V C -0.888 175.022 176.094 -0.306 0.000 1.084 122 V CA -0.429 61.587 62.300 -0.474 0.000 0.905 122 V CB 1.515 32.648 31.823 -1.150 0.000 1.010 122 V HN 0.885 nan 8.190 nan 0.000 0.424 123 S N 2.496 118.131 115.700 -0.109 0.000 2.569 123 S HA 0.757 5.227 4.470 0.000 0.000 0.280 123 S C -0.997 173.670 174.600 0.112 0.000 1.111 123 S CA -0.308 57.877 58.200 -0.024 0.000 0.887 123 S CB 1.598 64.653 63.200 -0.242 0.000 1.095 123 S HN 0.834 nan 8.310 nan 0.000 0.476 124 c N 2.783 121.497 118.600 0.189 0.000 2.456 124 c HA 0.672 5.242 4.570 0.000 0.000 0.325 124 c C -0.322 173.795 174.090 0.045 0.000 1.217 124 c CA -0.897 55.542 56.329 0.183 0.000 1.687 124 c CB 1.041 43.735 42.510 0.308 0.000 2.270 124 c HN 0.860 nan 8.230 nan 0.000 0.499 125 D N 2.051 122.365 120.400 -0.143 0.000 2.388 125 D HA 0.292 4.932 4.640 0.000 0.000 0.254 125 D C -1.542 174.206 176.300 -0.921 0.000 1.111 125 D CA -1.664 52.016 54.000 -0.533 0.000 0.993 125 D CB 0.598 41.279 40.800 -0.199 0.000 1.118 125 D HN 0.178 nan 8.370 nan 0.000 0.502 126 P HA -0.162 nan 4.420 nan 0.000 0.216 126 P C 0.634 177.696 177.300 -0.397 0.000 1.154 126 P CA 1.311 63.732 63.100 -1.131 0.000 0.865 126 P CB 0.323 31.442 31.700 -0.967 0.000 0.789 127 D N -1.321 118.890 120.400 -0.315 0.000 2.149 127 D HA -0.044 4.596 4.640 0.000 0.000 0.201 127 D C 0.754 177.010 176.300 -0.075 0.000 0.972 127 D CA 0.890 54.803 54.000 -0.144 0.000 0.835 127 D CB 0.180 40.906 40.800 -0.124 0.000 0.966 127 D HN 0.398 nan 8.370 nan 0.000 0.476 128 E N -2.245 117.913 120.200 -0.069 0.000 2.416 128 E HA 0.404 4.754 4.350 0.000 0.000 0.280 128 E C -1.455 175.156 176.600 0.019 0.000 1.055 128 E CA -0.933 55.456 56.400 -0.017 0.000 0.825 128 E CB 0.871 30.549 29.700 -0.037 0.000 1.312 128 E HN -0.110 nan 8.360 nan 0.000 0.452 129 c N 0.713 119.347 118.600 0.055 0.000 2.435 129 c HA 0.773 5.343 4.570 0.000 0.000 0.333 129 c C -0.193 173.892 174.090 -0.007 0.000 1.202 129 c CA -0.472 55.913 56.329 0.092 0.000 1.830 129 c CB 0.671 43.319 42.510 0.230 0.000 2.326 129 c HN 0.644 nan 8.230 nan 0.000 0.507 130 R N 0.564 121.064 120.500 -0.001 0.000 2.774 130 R HA 0.609 4.949 4.340 0.000 0.000 0.272 130 R C -1.643 174.572 176.300 -0.141 0.000 1.000 130 R CA -0.634 55.350 56.100 -0.194 0.000 0.906 130 R CB 1.342 31.452 30.300 -0.316 0.000 1.227 130 R HN 0.443 nan 8.270 nan 0.000 0.468 131 F N 1.466 120.865 119.950 -0.919 0.000 2.408 131 F HA 0.420 4.947 4.527 0.000 0.000 0.344 131 F C -0.207 174.711 175.800 -1.471 0.000 1.112 131 F CA -0.910 56.402 58.000 -1.145 0.000 1.096 131 F CB 0.642 38.764 39.000 -1.462 0.000 1.129 131 F HN 0.299 nan 8.300 nan 0.000 0.486 132 Y N 0.716 120.459 120.300 -0.928 0.000 2.562 132 Y HA 0.789 5.339 4.550 0.000 0.000 0.343 132 Y C -0.081 175.384 175.900 -0.724 0.000 1.025 132 Y CA -1.246 56.355 58.100 -0.832 0.000 1.082 132 Y CB 2.060 39.836 38.460 -1.140 0.000 1.264 132 Y HN 0.675 nan 8.280 nan 0.000 0.478 133 A N 1.041 123.716 122.820 -0.242 0.000 2.550 133 A HA 0.524 4.844 4.320 0.000 0.000 0.295 133 A C -2.533 175.074 177.584 0.037 0.000 1.001 133 A CA -0.733 51.272 52.037 -0.053 0.000 0.660 133 A CB 0.594 19.713 19.000 0.198 0.000 1.308 133 A HN 0.460 nan 8.150 nan 0.000 0.426 134 L N 1.954 123.217 121.223 0.068 0.000 2.295 134 L HA 0.460 4.800 4.340 0.000 0.000 0.288 134 L C 1.168 178.074 176.870 0.060 0.000 1.079 134 L CA 0.486 55.374 54.840 0.080 0.000 0.830 134 L CB 0.517 42.649 42.059 0.121 0.000 1.200 134 L HN 0.821 nan 8.230 nan 0.000 0.438 135 S N 2.385 118.106 115.700 0.036 0.000 2.566 135 S HA 0.022 4.492 4.470 0.000 0.000 0.280 135 S C 0.949 175.570 174.600 0.035 0.000 1.343 135 S CA 0.005 58.206 58.200 0.003 0.000 1.036 135 S CB 0.508 63.696 63.200 -0.020 0.000 0.866 135 S HN 0.668 nan 8.310 nan 0.000 0.526 136 Q N 1.779 121.592 119.800 0.022 0.000 2.247 136 Q HA 0.186 4.526 4.340 0.000 0.000 0.211 136 Q C 1.056 177.097 176.000 0.067 0.000 0.861 136 Q CA 0.595 56.437 55.803 0.064 0.000 0.949 136 Q CB 0.695 29.467 28.738 0.057 0.000 1.115 136 Q HN 1.164 nan 8.270 nan 0.000 0.507 137 G N 1.929 110.740 108.800 0.018 0.000 2.248 137 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 137 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 137 G C -0.001 174.858 174.900 -0.068 0.000 1.082 137 G CA 0.823 45.918 45.100 -0.008 0.000 0.863 137 G HN 0.332 nan 8.290 nan 0.000 0.495 138 T N -1.348 113.166 114.554 -0.067 0.000 2.733 138 T HA 0.721 5.071 4.350 0.000 0.000 0.312 138 T C 0.070 174.716 174.700 -0.091 0.000 1.590 138 T CA 0.944 63.008 62.100 -0.061 0.000 1.005 138 T CB 1.185 70.048 68.868 -0.008 0.000 1.528 138 T HN 1.417 nan 8.240 nan 0.000 0.496 139 T N 1.426 115.927 114.554 -0.088 0.000 2.929 139 T HA 0.514 4.864 4.350 0.000 0.000 0.284 139 T C 2.037 176.649 174.700 -0.148 0.000 1.014 139 T CA -1.010 61.009 62.100 -0.135 0.000 1.051 139 T CB 0.590 69.384 68.868 -0.123 0.000 1.028 139 T HN 0.486 nan 8.240 nan 0.000 0.485 140 I N 0.333 120.757 120.570 -0.243 0.000 2.113 140 I HA -0.206 3.964 4.170 0.000 0.000 0.242 140 I C 2.634 178.614 176.117 -0.228 0.000 1.064 140 I CA 1.646 62.690 61.300 -0.427 0.000 1.320 140 I CB -1.253 36.407 38.000 -0.565 0.000 1.028 140 I HN 0.613 nan 8.210 nan 0.000 0.406 141 R N 0.916 121.365 120.500 -0.084 0.000 2.115 141 R HA 0.059 4.399 4.340 0.000 0.000 0.226 141 R C 1.192 177.506 176.300 0.024 0.000 1.100 141 R CA 0.579 56.697 56.100 0.031 0.000 0.980 141 R CB -1.013 29.305 30.300 0.029 0.000 0.875 141 R HN 0.471 nan 8.270 nan 0.000 0.445 142 G N 0.364 109.161 108.800 -0.006 0.000 2.491 142 G HA2 -0.043 3.917 3.960 0.000 0.000 0.238 142 G HA3 -0.043 3.917 3.960 0.000 0.000 0.238 142 G C -0.006 174.894 174.900 -0.001 0.000 1.277 142 G CA -0.400 44.704 45.100 0.008 0.000 0.851 142 G HN 0.232 nan 8.290 nan 0.000 0.573 143 K N 0.398 120.756 120.400 -0.071 0.000 2.589 143 K HA -0.082 4.238 4.320 0.000 0.000 0.195 143 K C 0.819 177.297 176.600 -0.205 0.000 1.040 143 K CA 0.632 56.831 56.287 -0.146 0.000 0.950 143 K CB 0.031 32.398 32.500 -0.222 0.000 0.781 143 K HN 0.576 nan 8.250 nan 0.000 0.486 144 H N -0.735 118.314 119.070 -0.035 0.000 2.549 144 H HA 0.075 4.632 4.556 0.000 0.000 0.279 144 H C 1.727 177.044 175.328 -0.018 0.000 1.018 144 H CA 0.393 56.409 56.048 -0.052 0.000 1.175 144 H CB 0.579 30.283 29.762 -0.097 0.000 1.485 144 H HN 0.197 nan 8.280 nan 0.000 0.543 145 S N 0.231 115.992 115.700 0.103 0.000 2.522 145 S HA -0.115 4.355 4.470 0.000 0.000 0.227 145 S C 1.084 175.787 174.600 0.171 0.000 0.986 145 S CA -0.099 58.170 58.200 0.115 0.000 0.929 145 S CB -0.367 62.886 63.200 0.088 0.000 0.769 145 S HN 0.176 nan 8.310 nan 0.000 0.529 146 N N 2.345 121.122 118.700 0.128 0.000 2.406 146 N HA 0.369 5.109 4.740 0.000 0.000 0.269 146 N C 0.569 176.163 175.510 0.139 0.000 1.210 146 N CA 0.924 54.050 53.050 0.127 0.000 0.966 146 N CB -0.451 38.010 38.487 -0.044 0.000 1.293 146 N HN 0.510 nan 8.380 nan 0.000 0.491 147 G N 2.130 111.044 108.800 0.190 0.000 2.245 147 G HA2 -0.200 3.760 3.960 0.000 0.000 0.130 147 G HA3 -0.200 3.760 3.960 0.000 0.000 0.130 147 G C 0.464 175.462 174.900 0.163 0.000 1.040 147 G CA 0.075 45.284 45.100 0.182 0.000 0.713 147 G HN 0.634 nan 8.290 nan 0.000 0.488 148 T N -1.454 113.175 114.554 0.125 0.000 3.188 148 T HA 0.352 4.702 4.350 0.000 0.000 0.250 148 T C 2.042 176.756 174.700 0.024 0.000 1.077 148 T CA 0.488 62.651 62.100 0.105 0.000 0.967 148 T CB 0.351 69.294 68.868 0.126 0.000 1.006 148 T HN 0.425 nan 8.240 nan 0.000 0.552 149 I N 0.707 121.228 120.570 -0.081 0.000 2.546 149 I HA -0.022 4.148 4.170 0.000 0.000 0.255 149 I C 0.237 176.231 176.117 -0.204 0.000 1.163 149 I CA 0.506 61.702 61.300 -0.174 0.000 1.457 149 I CB -0.038 37.812 38.000 -0.250 0.000 1.092 149 I HN 0.333 nan 8.210 nan 0.000 0.434 150 H N 1.617 120.693 119.070 0.010 0.000 2.848 150 H HA -0.004 4.552 4.556 0.000 0.000 0.317 150 H C 0.915 176.231 175.328 -0.020 0.000 1.046 150 H CA -0.162 55.878 56.048 -0.014 0.000 1.470 150 H CB 0.499 30.258 29.762 -0.006 0.000 1.483 150 H HN 0.183 nan 8.280 nan 0.000 0.548 151 D N 3.212 123.642 120.400 0.051 0.000 2.144 151 D HA -0.105 4.535 4.640 0.000 0.000 0.199 151 D C 0.686 176.968 176.300 -0.031 0.000 0.984 151 D CA 1.225 55.224 54.000 -0.001 0.000 0.834 151 D CB 0.359 41.135 40.800 -0.039 0.000 0.955 151 D HN 0.619 nan 8.370 nan 0.000 0.465 152 R N -0.136 120.277 120.500 -0.145 0.000 2.673 152 R HA 0.545 4.885 4.340 0.000 0.000 0.281 152 R C -0.742 175.438 176.300 -0.199 0.000 0.991 152 R CA -0.671 55.244 56.100 -0.308 0.000 0.896 152 R CB 2.223 31.908 30.300 -1.026 0.000 1.201 152 R HN 0.018 nan 8.270 nan 0.000 0.457 153 S N 0.644 116.325 115.700 -0.032 0.000 2.669 153 S HA 0.058 4.528 4.470 0.000 0.000 0.266 153 S C -0.649 173.907 174.600 -0.073 0.000 1.149 153 S CA -0.940 57.225 58.200 -0.057 0.000 0.842 153 S CB 1.153 64.351 63.200 -0.004 0.000 1.160 153 S HN 0.718 nan 8.310 nan 0.000 0.487 154 Q N 0.141 119.677 119.800 -0.439 0.000 2.217 154 Q HA 0.238 4.578 4.340 0.000 0.000 0.226 154 Q C -0.537 175.115 176.000 -0.581 0.000 0.875 154 Q CA 0.082 55.617 55.803 -0.446 0.000 0.974 154 Q CB -0.572 27.887 28.738 -0.465 0.000 1.079 154 Q HN 0.773 nan 8.270 nan 0.000 0.463 155 Y N -0.089 120.251 120.300 0.067 0.000 2.500 155 Y HA 0.329 4.879 4.550 0.000 0.000 0.246 155 Y C 0.743 176.664 175.900 0.036 0.000 1.146 155 Y CA -0.699 57.419 58.100 0.031 0.000 1.230 155 Y CB 0.633 39.099 38.460 0.010 0.000 1.214 155 Y HN -0.015 nan 8.280 nan 0.000 0.526 156 R N 1.518 122.106 120.500 0.148 0.000 2.560 156 R HA 0.733 5.073 4.340 0.000 0.000 0.270 156 R C -0.409 175.941 176.300 0.083 0.000 1.074 156 R CA -0.136 56.043 56.100 0.132 0.000 1.140 156 R CB 0.973 31.385 30.300 0.187 0.000 1.073 156 R HN 0.119 nan 8.270 nan 0.000 0.527 157 A N 1.771 124.626 122.820 0.058 0.000 2.547 157 A HA 0.187 4.507 4.320 0.000 0.000 0.300 157 A C -1.341 176.243 177.584 0.000 0.000 1.061 157 A CA -0.806 51.236 52.037 0.008 0.000 0.808 157 A CB 0.892 19.886 19.000 -0.011 0.000 1.304 157 A HN 0.531 nan 8.150 nan 0.000 0.393 158 L N 4.318 125.530 121.223 -0.018 0.000 2.562 158 L HA 0.523 4.863 4.340 0.000 0.000 0.271 158 L C 0.029 176.883 176.870 -0.028 0.000 1.167 158 L CA 0.603 55.442 54.840 -0.001 0.000 0.917 158 L CB -0.551 41.515 42.059 0.011 0.000 1.187 158 L HN 0.590 nan 8.230 nan 0.000 0.482 159 I N 1.738 122.307 120.570 -0.002 0.000 3.023 159 I HA 0.885 5.055 4.170 0.000 0.000 0.312 159 I C -0.182 175.922 176.117 -0.022 0.000 1.056 159 I CA -0.718 60.580 61.300 -0.002 0.000 1.033 159 I CB 2.049 40.067 38.000 0.030 0.000 1.233 159 I HN 0.589 nan 8.210 nan 0.000 0.462 160 S N 1.467 117.151 115.700 -0.028 0.000 2.537 160 S HA 0.803 5.273 4.470 0.000 0.000 0.270 160 S C -2.054 172.552 174.600 0.010 0.000 1.142 160 S CA -0.504 57.489 58.200 -0.345 0.000 0.870 160 S CB 1.304 64.056 63.200 -0.746 0.000 1.112 160 S HN 1.012 nan 8.310 nan 0.000 0.466 161 W N 0.847 121.942 121.300 -0.342 0.000 3.057 161 W HA 0.646 5.306 4.660 0.000 0.000 0.328 161 W C -3.465 172.911 176.519 -0.238 0.000 1.232 161 W CA -1.773 55.431 57.345 -0.235 0.000 1.187 161 W CB -0.527 28.823 29.460 -0.183 0.000 1.417 161 W HN 0.529 nan 8.180 nan 0.000 0.569 162 P HA -0.076 nan 4.420 nan 0.000 0.266 162 P C -0.105 176.942 177.300 -0.421 0.000 1.180 162 P CA 0.267 63.256 63.100 -0.184 0.000 0.765 162 P CB 0.390 32.048 31.700 -0.070 0.000 0.806 163 L N 3.390 124.323 121.223 -0.484 0.000 2.534 163 L HA -0.020 4.321 4.340 0.000 0.000 0.271 163 L C 0.560 177.010 176.870 -0.701 0.000 1.178 163 L CA 1.225 55.599 54.840 -0.777 0.000 0.907 163 L CB -0.753 41.030 42.059 -0.459 0.000 1.164 163 L HN 0.543 nan 8.230 nan 0.000 0.482 164 S N 1.279 116.303 115.700 -1.127 0.000 3.127 164 S HA -0.209 4.261 4.470 0.000 0.000 0.281 164 S C 0.670 175.165 174.600 -0.175 0.000 1.293 164 S CA 1.195 59.071 58.200 -0.539 0.000 1.156 164 S CB -1.802 61.204 63.200 -0.323 0.000 1.389 164 S HN 0.786 nan 8.310 nan 0.000 0.672 165 S N 2.816 118.458 115.700 -0.096 0.000 2.601 165 S HA 0.496 4.967 4.470 0.000 0.000 0.271 165 S C -1.837 172.834 174.600 0.119 0.000 1.305 165 S CA -1.027 57.190 58.200 0.029 0.000 1.022 165 S CB 0.723 63.951 63.200 0.047 0.000 0.940 165 S HN 0.237 nan 8.310 nan 0.000 0.525 166 P HA 0.150 nan 4.420 nan 0.000 0.271 166 P C -2.669 174.212 177.300 -0.698 0.000 1.233 166 P CA -1.577 61.408 63.100 -0.191 0.000 0.789 166 P CB -0.532 31.075 31.700 -0.156 0.000 0.951 167 P HA 0.070 nan 4.420 nan 0.000 0.231 167 P C 0.341 177.165 177.300 -0.793 0.000 1.811 167 P CA 0.159 62.253 63.100 -1.678 0.000 1.051 167 P CB -0.256 30.233 31.700 -2.018 0.000 1.951 168 T N 1.698 115.911 114.554 -0.569 0.000 5.766 168 T HA -0.063 4.287 4.350 0.000 0.000 0.333 168 T C 0.545 174.986 174.700 -0.432 0.000 0.879 168 T CA 0.474 62.320 62.100 -0.424 0.000 1.262 168 T CB -0.721 67.968 68.868 -0.298 0.000 1.367 168 T HN 0.214 nan 8.240 nan 0.000 0.321 169 Y N 1.729 121.971 120.300 -0.096 0.000 4.671 169 Y HA -0.288 4.262 4.550 0.000 0.000 0.196 169 Y C 1.266 177.124 175.900 -0.070 0.000 0.990 169 Y CA 1.389 59.444 58.100 -0.074 0.000 1.628 169 Y CB -2.336 36.086 38.460 -0.065 0.000 1.554 169 Y HN 0.671 nan 8.280 nan 0.000 0.572 170 N N -2.588 116.101 118.700 -0.019 0.000 2.307 170 N HA 0.238 4.979 4.740 0.000 0.000 0.248 170 N C -0.677 174.821 175.510 -0.021 0.000 1.322 170 N CA -0.061 52.984 53.050 -0.008 0.000 0.861 170 N CB 0.594 39.075 38.487 -0.009 0.000 1.303 170 N HN 0.008 nan 8.380 nan 0.000 0.498 171 S N 0.993 116.656 115.700 -0.061 0.000 2.489 171 S HA 0.316 4.786 4.470 0.000 0.000 0.291 171 S C -0.523 174.060 174.600 -0.028 0.000 1.151 171 S CA -0.721 57.460 58.200 -0.032 0.000 1.082 171 S CB 2.055 65.192 63.200 -0.105 0.000 1.019 171 S HN 0.286 nan 8.310 nan 0.000 0.492 172 R N 2.408 122.893 120.500 -0.025 0.000 2.294 172 R HA 0.446 4.786 4.340 0.000 0.000 0.319 172 R C -1.279 174.975 176.300 -0.077 0.000 0.984 172 R CA -0.439 55.627 56.100 -0.057 0.000 0.861 172 R CB 0.695 30.951 30.300 -0.073 0.000 1.104 172 R HN 0.463 nan 8.270 nan 0.000 0.451 173 V N 5.571 125.432 119.914 -0.088 0.000 2.455 173 V HA 0.045 4.165 4.120 0.000 0.000 0.273 173 V C 0.999 176.982 176.094 -0.184 0.000 1.045 173 V CA 0.030 62.259 62.300 -0.118 0.000 0.976 173 V CB 1.351 33.109 31.823 -0.108 0.000 0.993 173 V HN 0.860 nan 8.190 nan 0.000 0.475 174 E N 2.881 122.960 120.200 -0.202 0.000 2.102 174 E HA 0.072 4.422 4.350 0.000 0.000 0.190 174 E C 0.482 176.742 176.600 -0.567 0.000 0.971 174 E CA 1.023 57.256 56.400 -0.278 0.000 0.821 174 E CB 0.472 30.097 29.700 -0.124 0.000 0.777 174 E HN 0.913 nan 8.360 nan 0.000 0.460 175 c N -1.125 117.177 118.600 -0.497 0.000 3.216 175 c HA 0.494 5.064 4.570 0.000 0.000 0.346 175 c C -1.002 172.921 174.090 -0.277 0.000 1.384 175 c CA -1.328 54.600 56.329 -0.669 0.000 1.208 175 c CB 0.558 42.529 42.510 -0.898 0.000 1.483 175 c HN 0.025 nan 8.230 nan 0.000 0.453 176 I N 2.440 122.920 120.570 -0.149 0.000 2.321 176 I HA 0.751 4.921 4.170 0.000 0.000 0.291 176 I C 0.760 176.829 176.117 -0.079 0.000 0.998 176 I CA 0.951 62.210 61.300 -0.068 0.000 1.227 176 I CB 0.437 38.427 38.000 -0.016 0.000 1.368 176 I HN 1.373 nan 8.210 nan 0.000 0.466 177 G N 6.602 115.349 108.800 -0.090 0.000 2.328 177 G HA2 0.194 4.154 3.960 0.000 0.000 0.295 177 G HA3 0.194 4.154 3.960 0.000 0.000 0.295 177 G C -0.790 174.072 174.900 -0.062 0.000 1.413 177 G CA -0.687 44.289 45.100 -0.207 0.000 0.817 177 G HN 0.609 nan 8.290 nan 0.000 0.546 178 W N -0.035 121.278 121.300 0.023 0.000 3.123 178 W HA 0.616 5.276 4.660 0.000 0.000 0.383 178 W C -0.099 176.452 176.519 0.053 0.000 1.102 178 W CA -0.007 57.358 57.345 0.034 0.000 1.865 178 W CB 0.323 29.796 29.460 0.021 0.000 1.111 178 W HN 0.598 nan 8.180 nan 0.000 0.621 179 S N 1.415 117.172 115.700 0.096 0.000 2.548 179 S HA 0.555 5.025 4.470 0.000 0.000 0.276 179 S C -0.500 174.127 174.600 0.044 0.000 1.129 179 S CA -0.174 58.115 58.200 0.149 0.000 0.931 179 S CB 1.743 65.041 63.200 0.164 0.000 1.068 179 S HN 0.208 nan 8.310 nan 0.000 0.480 180 S N 2.119 117.876 115.700 0.094 0.000 2.697 180 S HA 0.917 5.387 4.470 0.000 0.000 0.289 180 S C -0.716 173.891 174.600 0.011 0.000 1.149 180 S CA -0.608 57.640 58.200 0.079 0.000 0.850 180 S CB 1.890 65.197 63.200 0.177 0.000 1.151 180 S HN 0.806 nan 8.310 nan 0.000 0.491 181 T N -0.055 114.488 114.554 -0.019 0.000 2.977 181 T HA 0.627 4.978 4.350 0.000 0.000 0.345 181 T C -1.988 172.667 174.700 -0.074 0.000 1.562 181 T CA -0.281 61.714 62.100 -0.175 0.000 1.090 181 T CB 1.444 70.178 68.868 -0.223 0.000 1.383 181 T HN 1.121 nan 8.240 nan 0.000 0.484 182 S N 1.839 117.464 115.700 -0.125 0.000 2.614 182 S HA 0.762 5.232 4.470 0.000 0.000 0.275 182 S C -0.779 173.768 174.600 -0.088 0.000 1.161 182 S CA -0.428 57.728 58.200 -0.074 0.000 0.969 182 S CB 0.019 63.155 63.200 -0.107 0.000 1.059 182 S HN 1.244 nan 8.310 nan 0.000 0.482 183 c N 2.984 121.586 118.600 0.003 0.000 3.241 183 c HA 0.781 5.352 4.570 0.000 0.000 0.312 183 c C -1.089 173.128 174.090 0.211 0.000 1.350 183 c CA -0.858 55.528 56.329 0.093 0.000 1.415 183 c CB 1.259 43.831 42.510 0.104 0.000 1.770 183 c HN 0.962 nan 8.230 nan 0.000 0.466 184 H N 1.360 120.550 119.070 0.201 0.000 2.481 184 H HA 0.417 4.973 4.556 0.000 0.000 0.333 184 H C -0.304 175.257 175.328 0.387 0.000 1.066 184 H CA -0.012 56.173 56.048 0.230 0.000 1.209 184 H CB 1.793 31.612 29.762 0.095 0.000 1.445 184 H HN 0.928 nan 8.280 nan 0.000 0.488 185 D N 2.331 123.105 120.400 0.623 0.000 2.336 185 D HA 0.169 4.809 4.640 0.000 0.000 0.228 185 D C 1.468 178.213 176.300 0.740 0.000 1.120 185 D CA 0.503 54.876 54.000 0.621 0.000 0.839 185 D CB 0.330 41.460 40.800 0.549 0.000 0.932 185 D HN 0.846 nan 8.370 nan 0.000 0.509 186 G N 0.364 109.665 108.800 0.834 0.000 2.490 186 G HA2 -0.364 3.596 3.960 0.000 0.000 0.214 186 G HA3 -0.364 3.596 3.960 0.000 0.000 0.214 186 G C 1.207 176.343 174.900 0.394 0.000 1.151 186 G CA 0.196 45.681 45.100 0.643 0.000 0.684 186 G HN 0.375 nan 8.290 nan 0.000 0.518 187 K N -0.404 120.199 120.400 0.339 0.000 2.108 187 K HA 0.453 4.773 4.320 0.000 0.000 0.204 187 K C 1.206 177.854 176.600 0.080 0.000 1.036 187 K CA 1.517 57.878 56.287 0.123 0.000 0.965 187 K CB 0.231 32.692 32.500 -0.066 0.000 0.804 187 K HN 0.395 nan 8.250 nan 0.000 0.454 188 T N -1.015 113.464 114.554 -0.126 0.000 2.645 188 T HA 0.418 4.768 4.350 0.000 0.000 0.300 188 T C -1.868 172.391 174.700 -0.735 0.000 1.210 188 T CA -0.966 60.769 62.100 -0.608 0.000 1.034 188 T CB 1.082 69.653 68.868 -0.495 0.000 1.537 188 T HN 0.263 nan 8.240 nan 0.000 0.492 189 R N 0.780 120.917 120.500 -0.605 0.000 2.778 189 R HA 0.783 5.123 4.340 0.000 0.000 0.277 189 R C -0.554 175.739 176.300 -0.011 0.000 0.977 189 R CA -0.954 55.009 56.100 -0.228 0.000 0.950 189 R CB 1.461 31.672 30.300 -0.149 0.000 1.165 189 R HN 0.608 nan 8.270 nan 0.000 0.474 190 M N 2.358 122.049 119.600 0.151 0.000 2.157 190 M HA 0.326 4.806 4.480 0.000 0.000 0.354 190 M C -1.256 175.092 176.300 0.079 0.000 1.170 190 M CA 0.032 55.441 55.300 0.181 0.000 1.060 190 M CB 1.463 34.156 32.600 0.154 0.000 1.615 190 M HN 0.831 nan 8.290 nan 0.000 0.460 191 S N 5.771 121.527 115.700 0.093 0.000 2.538 191 S HA 0.664 5.134 4.470 0.000 0.000 0.288 191 S C -0.933 173.719 174.600 0.086 0.000 1.108 191 S CA -0.674 57.559 58.200 0.055 0.000 0.971 191 S CB 1.488 64.701 63.200 0.020 0.000 1.041 191 S HN 0.707 nan 8.310 nan 0.000 0.483 192 I N 1.981 122.573 120.570 0.036 0.000 2.439 192 I HA 0.389 4.559 4.170 0.000 0.000 0.285 192 I C -0.903 175.237 176.117 0.038 0.000 1.021 192 I CA -0.388 60.947 61.300 0.058 0.000 1.091 192 I CB 1.366 39.369 38.000 0.005 0.000 1.242 192 I HN 0.504 nan 8.210 nan 0.000 0.439 193 c N 7.064 125.688 118.600 0.041 0.000 2.322 193 c HA 0.593 5.163 4.570 0.000 0.000 0.324 193 c C 0.303 174.323 174.090 -0.116 0.000 1.284 193 c CA -0.598 55.705 56.329 -0.044 0.000 1.606 193 c CB 0.518 42.983 42.510 -0.074 0.000 2.251 193 c HN 0.555 nan 8.230 nan 0.000 0.502 194 I N 2.681 123.090 120.570 -0.269 0.000 2.437 194 I HA 0.553 4.723 4.170 0.000 0.000 0.298 194 I C 0.365 175.889 176.117 -0.988 0.000 0.984 194 I CA 0.511 61.520 61.300 -0.486 0.000 1.214 194 I CB 1.620 39.345 38.000 -0.457 0.000 1.365 194 I HN 0.662 nan 8.210 nan 0.000 0.469 195 S N 2.945 118.130 115.700 -0.859 0.000 2.671 195 S HA 0.951 5.421 4.470 0.000 0.000 0.277 195 S C -0.626 173.797 174.600 -0.295 0.000 1.165 195 S CA 0.120 57.862 58.200 -0.763 0.000 0.822 195 S CB 1.927 64.938 63.200 -0.315 0.000 1.150 195 S HN 1.192 nan 8.310 nan 0.000 0.479 196 G N 1.697 110.566 108.800 0.115 0.000 2.440 196 G HA2 0.151 4.111 3.960 0.000 0.000 0.684 196 G HA3 0.151 4.111 3.960 0.000 0.000 0.684 196 G C -3.570 171.555 174.900 0.376 0.000 1.309 196 G CA -0.787 44.446 45.100 0.221 0.000 0.931 196 G HN 0.680 nan 8.290 nan 0.000 0.612 197 P HA 0.238 nan 4.420 nan 0.000 0.272 197 P C 0.911 178.279 177.300 0.114 0.000 1.230 197 P CA -0.312 62.847 63.100 0.098 0.000 0.788 197 P CB 0.379 32.105 31.700 0.043 0.000 0.949 198 N N 1.159 119.871 118.700 0.021 0.000 2.205 198 N HA -0.197 4.543 4.740 0.000 0.000 0.186 198 N C 1.109 176.630 175.510 0.018 0.000 1.015 198 N CA 1.049 54.102 53.050 0.004 0.000 0.862 198 N CB -0.462 37.986 38.487 -0.065 0.000 0.986 198 N HN 0.562 nan 8.380 nan 0.000 0.429 199 N N -0.395 118.310 118.700 0.009 0.000 2.322 199 N HA -0.011 4.730 4.740 0.000 0.000 0.194 199 N C -0.442 175.069 175.510 0.003 0.000 1.126 199 N CA 0.404 53.454 53.050 0.000 0.000 0.845 199 N CB 0.267 38.752 38.487 -0.003 0.000 0.976 199 N HN 0.032 nan 8.380 nan 0.000 0.475 200 N N -0.138 118.572 118.700 0.017 0.000 2.725 200 N HA 0.286 5.026 4.740 0.000 0.000 0.225 200 N C -1.644 173.877 175.510 0.018 0.000 1.465 200 N CA -0.192 52.863 53.050 0.008 0.000 0.830 200 N CB 0.649 39.142 38.487 0.010 0.000 1.460 200 N HN 0.337 nan 8.380 nan 0.000 0.538 201 A N -0.058 122.769 122.820 0.011 0.000 2.269 201 A HA 0.879 5.199 4.320 0.000 0.000 0.319 201 A C -0.217 177.319 177.584 -0.080 0.000 1.110 201 A CA -0.257 51.785 52.037 0.009 0.000 0.847 201 A CB 0.847 19.898 19.000 0.086 0.000 1.161 201 A HN 0.256 nan 8.150 nan 0.000 0.497 202 S N -0.743 114.883 115.700 -0.123 0.000 2.541 202 S HA 0.688 5.158 4.470 0.000 0.000 0.280 202 S C -0.422 174.080 174.600 -0.163 0.000 1.112 202 S CA -0.116 58.006 58.200 -0.131 0.000 0.925 202 S CB 1.805 64.954 63.200 -0.086 0.000 1.067 202 S HN 1.369 nan 8.310 nan 0.000 0.479 203 A N 1.597 124.327 122.820 -0.149 0.000 2.301 203 A HA 0.801 5.121 4.320 0.000 0.000 0.312 203 A C -0.427 177.128 177.584 -0.048 0.000 1.182 203 A CA -0.731 51.246 52.037 -0.099 0.000 0.826 203 A CB 0.754 19.686 19.000 -0.113 0.000 1.134 203 A HN 0.962 nan 8.150 nan 0.000 0.501 204 V N 3.814 123.737 119.914 0.014 0.000 2.588 204 V HA 0.664 4.784 4.120 0.000 0.000 0.304 204 V C -1.305 174.858 176.094 0.115 0.000 1.042 204 V CA -0.664 61.651 62.300 0.025 0.000 0.877 204 V CB 1.360 33.191 31.823 0.014 0.000 0.996 204 V HN 0.670 nan 8.190 nan 0.000 0.425 205 I N 7.417 127.989 120.570 0.003 0.000 2.306 205 I HA 0.404 4.575 4.170 0.000 0.000 0.288 205 I C -0.550 175.569 176.117 0.003 0.000 1.036 205 I CA 0.144 61.432 61.300 -0.021 0.000 1.221 205 I CB 0.986 38.852 38.000 -0.223 0.000 1.385 205 I HN 0.624 nan 8.210 nan 0.000 0.472 206 W N 6.915 128.191 121.300 -0.040 0.000 2.287 206 W HA 0.361 5.021 4.660 0.000 0.000 0.313 206 W C -0.451 176.110 176.519 0.069 0.000 1.267 206 W CA -0.049 57.300 57.345 0.006 0.000 1.201 206 W CB 0.513 29.968 29.460 -0.008 0.000 1.196 206 W HN 0.301 nan 8.180 nan 0.000 0.536 207 Y N 3.516 123.884 120.300 0.113 0.000 2.386 207 Y HA 0.213 4.764 4.550 0.000 0.000 0.334 207 Y C 0.291 176.232 175.900 0.068 0.000 1.002 207 Y CA -2.104 56.034 58.100 0.064 0.000 1.068 207 Y CB 1.012 39.490 38.460 0.029 0.000 1.203 207 Y HN 0.647 nan 8.280 nan 0.000 0.443 208 N N 4.421 122.847 118.700 -0.457 0.000 2.738 208 N HA -0.238 4.502 4.740 0.000 0.000 0.249 208 N C -0.376 175.099 175.510 -0.059 0.000 1.047 208 N CA 1.293 54.142 53.050 -0.335 0.000 0.707 208 N CB -0.408 37.864 38.487 -0.359 0.000 0.937 208 N HN 0.847 nan 8.380 nan 0.000 0.545 209 R N -2.430 118.111 120.500 0.068 0.000 3.758 209 R HA -0.249 4.091 4.340 0.000 0.000 0.299 209 R C -0.633 175.918 176.300 0.419 0.000 1.182 209 R CA 1.568 57.814 56.100 0.243 0.000 0.809 209 R CB -1.675 28.681 30.300 0.095 0.000 1.249 209 R HN 0.596 nan 8.270 nan 0.000 0.497 210 R N 0.214 120.876 120.500 0.271 0.000 2.673 210 R HA 0.362 4.702 4.340 0.000 0.000 0.281 210 R C -2.518 173.550 176.300 -0.386 0.000 0.991 210 R CA -1.916 54.158 56.100 -0.044 0.000 0.896 210 R CB 2.260 32.533 30.300 -0.045 0.000 1.201 210 R HN -0.137 nan 8.270 nan 0.000 0.457 211 P HA 0.011 nan 4.420 nan 0.000 0.271 211 P C -0.290 176.774 177.300 -0.392 0.000 1.226 211 P CA 0.045 62.571 63.100 -0.956 0.000 0.765 211 P CB 1.441 32.453 31.700 -1.146 0.000 0.835 212 V N 3.113 122.888 119.914 -0.232 0.000 3.050 212 V HA 0.113 4.234 4.120 0.000 0.000 0.223 212 V C 1.159 177.209 176.094 -0.074 0.000 1.162 212 V CA 1.335 63.581 62.300 -0.091 0.000 1.247 212 V CB -0.337 31.487 31.823 0.002 0.000 1.125 212 V HN 0.491 nan 8.190 nan 0.000 0.508 213 T N 1.857 116.385 114.554 -0.043 0.000 2.952 213 T HA 0.610 4.960 4.350 0.000 0.000 0.286 213 T C -0.940 173.743 174.700 -0.027 0.000 1.024 213 T CA -0.500 61.605 62.100 0.008 0.000 1.029 213 T CB 1.386 70.323 68.868 0.115 0.000 1.094 213 T HN 0.540 nan 8.240 nan 0.000 0.515 214 E N 1.050 121.243 120.200 -0.012 0.000 2.413 214 E HA 0.588 4.938 4.350 0.000 0.000 0.277 214 E C -1.468 175.114 176.600 -0.030 0.000 0.958 214 E CA -0.881 55.499 56.400 -0.034 0.000 0.779 214 E CB 2.021 31.691 29.700 -0.049 0.000 1.278 214 E HN 0.476 nan 8.360 nan 0.000 0.456 215 I N 1.626 122.154 120.570 -0.070 0.000 2.571 215 I HA 0.223 4.393 4.170 0.000 0.000 0.286 215 I C -0.277 175.788 176.117 -0.087 0.000 1.134 215 I CA -0.543 60.702 61.300 -0.092 0.000 1.052 215 I CB 1.819 39.665 38.000 -0.257 0.000 1.237 215 I HN 0.460 nan 8.210 nan 0.000 0.435 216 N N 3.272 121.952 118.700 -0.034 0.000 2.434 216 N HA 0.261 5.001 4.740 0.000 0.000 0.266 216 N C -0.136 175.351 175.510 -0.039 0.000 1.223 216 N CA -0.139 52.886 53.050 -0.042 0.000 0.972 216 N CB 1.646 40.126 38.487 -0.012 0.000 1.207 216 N HN 0.506 nan 8.380 nan 0.000 0.525 217 T N -0.060 114.440 114.554 -0.089 0.000 2.856 217 T HA 0.090 4.440 4.350 0.000 0.000 0.306 217 T C 0.739 175.431 174.700 -0.013 0.000 1.062 217 T CA 0.170 62.157 62.100 -0.188 0.000 1.083 217 T CB 0.107 68.870 68.868 -0.176 0.000 0.984 217 T HN 0.689 nan 8.240 nan 0.000 0.542 218 W N 1.587 122.846 121.300 -0.070 0.000 2.873 218 W HA 0.640 5.300 4.660 0.000 0.000 0.282 218 W C 1.213 177.710 176.519 -0.036 0.000 1.118 218 W CA 0.125 57.430 57.345 -0.066 0.000 1.480 218 W CB -0.083 29.310 29.460 -0.112 0.000 0.954 218 W HN 0.650 nan 8.180 nan 0.000 0.591 219 A N 0.720 123.570 122.820 0.050 0.000 2.508 219 A HA 0.396 4.716 4.320 0.000 0.000 0.250 219 A C 1.303 178.878 177.584 -0.016 0.000 1.208 219 A CA -0.143 51.934 52.037 0.068 0.000 0.960 219 A CB -0.188 18.863 19.000 0.085 0.000 1.099 219 A HN 0.159 nan 8.150 nan 0.000 0.542 220 R N -1.105 119.353 120.500 -0.070 0.000 3.875 220 R HA -0.216 4.124 4.340 0.000 0.000 0.321 220 R C -0.431 175.844 176.300 -0.041 0.000 1.196 220 R CA 1.132 57.202 56.100 -0.049 0.000 0.868 220 R CB -2.334 27.959 30.300 -0.011 0.000 1.333 220 R HN 0.620 nan 8.270 nan 0.000 0.522 221 N N 0.423 119.090 118.700 -0.054 0.000 2.558 221 N HA 0.282 5.022 4.740 0.000 0.000 0.285 221 N C -0.393 175.097 175.510 -0.034 0.000 1.112 221 N CA -0.541 52.490 53.050 -0.032 0.000 0.857 221 N CB 0.765 39.239 38.487 -0.021 0.000 1.376 221 N HN 0.235 nan 8.380 nan 0.000 0.526 222 I N 1.842 122.408 120.570 -0.006 0.000 4.761 222 I HA -0.311 3.859 4.170 0.000 0.000 0.126 222 I C -0.452 175.698 176.117 0.056 0.000 1.165 222 I CA 0.233 61.567 61.300 0.057 0.000 2.667 222 I CB -0.697 37.302 38.000 -0.002 0.000 1.877 222 I HN 0.492 nan 8.210 nan 0.000 0.326 223 L N 8.184 129.429 121.223 0.036 0.000 2.410 223 L HA 0.458 4.798 4.340 0.000 0.000 0.273 223 L C 0.547 177.486 176.870 0.114 0.000 1.144 223 L CA 0.521 55.292 54.840 -0.115 0.000 0.863 223 L CB 0.575 42.439 42.059 -0.325 0.000 1.140 223 L HN 0.437 nan 8.230 nan 0.000 0.463 224 R N 2.826 123.396 120.500 0.117 0.000 2.888 224 R HA 0.860 5.200 4.340 0.000 0.000 0.264 224 R C -0.675 175.704 176.300 0.131 0.000 1.045 224 R CA -0.928 55.282 56.100 0.183 0.000 0.962 224 R CB 1.710 32.110 30.300 0.166 0.000 1.210 224 R HN 0.638 nan 8.270 nan 0.000 0.479 225 T N -1.108 113.468 114.554 0.036 0.000 2.671 225 T HA 0.087 4.437 4.350 0.000 0.000 0.300 225 T C 0.328 174.953 174.700 -0.125 0.000 1.238 225 T CA -0.442 61.566 62.100 -0.153 0.000 1.020 225 T CB 1.486 70.108 68.868 -0.409 0.000 1.503 225 T HN 0.595 nan 8.240 nan 0.000 0.497 226 Q N 0.491 120.165 119.800 -0.210 0.000 2.167 226 Q HA -0.233 4.107 4.340 0.000 0.000 0.218 226 Q C 0.561 176.493 176.000 -0.114 0.000 1.033 226 Q CA 2.730 58.430 55.803 -0.171 0.000 0.918 226 Q CB -0.282 28.313 28.738 -0.237 0.000 1.019 226 Q HN 0.713 nan 8.270 nan 0.000 0.417 227 E N -1.996 118.150 120.200 -0.089 0.000 3.496 227 E HA -0.166 4.184 4.350 0.000 0.000 0.300 227 E C -1.056 175.450 176.600 -0.156 0.000 0.877 227 E CA 1.019 57.429 56.400 0.017 0.000 1.050 227 E CB -1.595 28.210 29.700 0.175 0.000 1.532 227 E HN 0.496 nan 8.360 nan 0.000 0.447 228 S N -2.018 113.324 115.700 -0.596 0.000 2.643 228 S HA 0.503 4.973 4.470 0.000 0.000 0.270 228 S C -0.334 173.733 174.600 -0.889 0.000 1.166 228 S CA -0.790 56.884 58.200 -0.877 0.000 0.815 228 S CB 1.342 64.485 63.200 -0.095 0.000 1.139 228 S HN 0.255 nan 8.310 nan 0.000 0.472 229 E N -0.095 119.731 120.200 -0.622 0.000 2.437 229 E HA 0.327 4.677 4.350 0.000 0.000 0.263 229 E C 0.427 176.926 176.600 -0.168 0.000 1.030 229 E CA -0.665 55.553 56.400 -0.304 0.000 0.934 229 E CB -0.100 29.548 29.700 -0.088 0.000 0.943 229 E HN 0.815 nan 8.360 nan 0.000 0.444 230 c N 1.492 120.021 118.600 -0.118 0.000 2.365 230 c HA 0.776 5.346 4.570 0.000 0.000 0.374 230 c C 0.097 174.186 174.090 -0.002 0.000 1.318 230 c CA -0.999 55.290 56.329 -0.066 0.000 2.239 230 c CB 0.276 42.755 42.510 -0.052 0.000 2.144 230 c HN 0.606 nan 8.230 nan 0.000 0.581 231 V N -0.014 119.904 119.914 0.007 0.000 2.588 231 V HA 0.467 4.587 4.120 0.000 0.000 0.304 231 V C -0.354 175.778 176.094 0.064 0.000 1.042 231 V CA -0.191 62.127 62.300 0.029 0.000 0.877 231 V CB 1.233 33.045 31.823 -0.019 0.000 0.996 231 V HN 1.157 nan 8.190 nan 0.000 0.425 232 c N 3.340 122.001 118.600 0.103 0.000 2.351 232 c HA 0.624 5.194 4.570 0.000 0.000 0.326 232 c C -0.135 174.036 174.090 0.134 0.000 1.272 232 c CA -0.598 55.809 56.329 0.129 0.000 1.650 232 c CB 0.466 43.081 42.510 0.175 0.000 2.257 232 c HN 0.988 nan 8.230 nan 0.000 0.505 233 H N 2.347 121.428 119.070 0.018 0.000 2.587 233 H HA 0.354 4.910 4.556 0.000 0.000 0.325 233 H C 0.384 175.683 175.328 -0.048 0.000 1.012 233 H CA 0.434 56.483 56.048 0.003 0.000 1.213 233 H CB 0.330 30.096 29.762 0.006 0.000 1.431 233 H HN 0.728 nan 8.280 nan 0.000 0.492 234 N N 3.812 122.320 118.700 -0.320 0.000 2.725 234 N HA -0.222 4.518 4.740 0.000 0.000 0.251 234 N C 0.960 176.042 175.510 -0.714 0.000 1.031 234 N CA 1.902 54.748 53.050 -0.340 0.000 0.720 234 N CB -1.156 37.186 38.487 -0.242 0.000 0.930 234 N HN 1.166 nan 8.380 nan 0.000 0.543 235 G N -2.874 105.346 108.800 -0.967 0.000 2.317 235 G HA2 -0.273 3.687 3.960 0.000 0.000 0.227 235 G HA3 -0.273 3.687 3.960 0.000 0.000 0.227 235 G C 0.046 174.753 174.900 -0.322 0.000 1.042 235 G CA 0.087 44.495 45.100 -1.154 0.000 0.623 235 G HN 0.788 nan 8.290 nan 0.000 0.509 236 V N 1.654 121.479 119.914 -0.149 0.000 2.432 236 V HA 0.487 4.607 4.120 0.000 0.000 0.275 236 V C 0.393 176.559 176.094 0.120 0.000 1.043 236 V CA -0.109 62.217 62.300 0.044 0.000 0.925 236 V CB 1.259 33.133 31.823 0.086 0.000 0.985 236 V HN 0.563 nan 8.190 nan 0.000 0.466 237 c N 7.953 126.657 118.600 0.173 0.000 2.335 237 c HA 0.412 4.982 4.570 0.000 0.000 0.318 237 c C -2.281 171.902 174.090 0.156 0.000 1.150 237 c CA -1.637 54.792 56.329 0.167 0.000 1.466 237 c CB 0.604 43.222 42.510 0.180 0.000 2.024 237 c HN 0.626 nan 8.230 nan 0.000 0.429 238 P HA 0.248 nan 4.420 nan 0.000 0.271 238 P C -0.697 176.561 177.300 -0.069 0.000 1.220 238 P CA 0.416 63.411 63.100 -0.174 0.000 0.768 238 P CB 1.100 32.627 31.700 -0.289 0.000 0.848 239 V N 4.610 124.512 119.914 -0.019 0.000 2.531 239 V HA 0.238 4.358 4.120 0.000 0.000 0.301 239 V C 0.271 176.313 176.094 -0.086 0.000 1.034 239 V CA -0.836 61.440 62.300 -0.039 0.000 0.865 239 V CB 2.337 34.235 31.823 0.126 0.000 0.995 239 V HN 0.248 nan 8.190 nan 0.000 0.424 240 V N 5.308 125.105 119.914 -0.195 0.000 2.439 240 V HA 0.549 4.669 4.120 0.000 0.000 0.282 240 V C -0.625 175.369 176.094 -0.166 0.000 1.039 240 V CA -0.268 61.968 62.300 -0.107 0.000 0.913 240 V CB 1.168 32.915 31.823 -0.128 0.000 0.983 240 V HN 0.659 nan 8.190 nan 0.000 0.460 241 F N 1.634 121.661 119.950 0.129 0.000 2.532 241 F HA 0.657 5.184 4.527 0.000 0.000 0.321 241 F C 0.487 176.404 175.800 0.194 0.000 1.089 241 F CA -0.510 57.595 58.000 0.175 0.000 0.926 241 F CB 2.370 41.573 39.000 0.337 0.000 1.168 241 F HN 0.339 nan 8.300 nan 0.000 0.459 242 T N 1.303 116.023 114.554 0.276 0.000 2.829 242 T HA 0.414 4.764 4.350 0.000 0.000 0.280 242 T C -1.646 173.111 174.700 0.095 0.000 0.999 242 T CA -0.673 61.538 62.100 0.186 0.000 0.983 242 T CB 1.759 70.646 68.868 0.031 0.000 0.968 242 T HN 0.424 nan 8.240 nan 0.000 0.446 243 D N 0.564 121.010 120.400 0.076 0.000 2.757 243 D HA 0.672 5.312 4.640 0.000 0.000 0.249 243 D C 0.144 176.431 176.300 -0.022 0.000 1.168 243 D CA 0.249 54.141 54.000 -0.181 0.000 0.870 243 D CB 1.461 41.767 40.800 -0.823 0.000 1.411 243 D HN 0.899 nan 8.370 nan 0.000 0.525 244 G N 1.386 110.177 108.800 -0.016 0.000 2.291 244 G HA2 0.214 4.174 3.960 0.000 0.000 0.249 244 G HA3 0.214 4.174 3.960 0.000 0.000 0.249 244 G C -1.215 173.711 174.900 0.044 0.000 1.340 244 G CA -0.236 44.880 45.100 0.026 0.000 1.017 244 G HN 0.513 nan 8.290 nan 0.000 0.470 245 S N -0.367 115.362 115.700 0.048 0.000 2.585 245 S HA 0.620 5.090 4.470 0.000 0.000 0.277 245 S C 1.252 175.912 174.600 0.099 0.000 1.241 245 S CA 0.833 59.048 58.200 0.026 0.000 1.041 245 S CB 1.276 64.443 63.200 -0.054 0.000 0.987 245 S HN 1.941 nan 8.310 nan 0.000 0.512 246 A N 3.288 126.147 122.820 0.066 0.000 2.251 246 A HA 0.263 4.583 4.320 0.000 0.000 0.209 246 A C 0.787 178.289 177.584 -0.136 0.000 1.187 246 A CA 0.190 52.277 52.037 0.084 0.000 0.823 246 A CB -0.088 18.984 19.000 0.120 0.000 0.846 246 A HN 0.669 nan 8.150 nan 0.000 0.486 247 T N 0.874 115.332 114.554 -0.160 0.000 3.390 247 T HA 0.558 4.908 4.350 0.000 0.000 0.351 247 T C 0.066 174.517 174.700 -0.415 0.000 1.759 247 T CA 0.513 62.523 62.100 -0.150 0.000 1.561 247 T CB 0.200 69.043 68.868 -0.042 0.000 1.011 247 T HN 1.251 nan 8.240 nan 0.000 0.689 248 G N 3.340 111.575 108.800 -0.942 0.000 2.371 248 G HA2 0.070 4.030 3.960 0.000 0.000 0.663 248 G HA3 0.070 4.030 3.960 0.000 0.000 0.663 248 G C -3.176 171.155 174.900 -0.950 0.000 1.311 248 G CA -1.319 42.875 45.100 -1.509 0.000 0.985 248 G HN 0.205 nan 8.290 nan 0.000 0.566 249 P HA 0.388 nan 4.420 nan 0.000 0.260 249 P C 0.003 177.265 177.300 -0.063 0.000 1.172 249 P CA 1.276 64.204 63.100 -0.287 0.000 0.760 249 P CB 0.856 32.418 31.700 -0.230 0.000 0.773 250 A N 3.333 126.202 122.820 0.082 0.000 2.469 250 A HA 0.423 4.743 4.320 0.000 0.000 0.299 250 A C -0.398 177.252 177.584 0.110 0.000 1.098 250 A CA -0.774 51.320 52.037 0.095 0.000 0.737 250 A CB 1.193 20.272 19.000 0.131 0.000 1.312 250 A HN 0.480 nan 8.150 nan 0.000 0.414 251 E N 1.367 121.674 120.200 0.178 0.000 1.893 251 E HA 0.281 4.631 4.350 0.000 0.000 0.269 251 E C -0.713 176.094 176.600 0.345 0.000 1.129 251 E CA 0.029 56.584 56.400 0.258 0.000 0.904 251 E CB 0.495 30.431 29.700 0.393 0.000 1.077 251 E HN 0.523 nan 8.360 nan 0.000 0.407 252 T N 4.609 119.275 114.554 0.187 0.000 2.771 252 T HA 0.321 4.671 4.350 0.000 0.000 0.291 252 T C -0.032 174.737 174.700 0.116 0.000 0.954 252 T CA -0.609 61.594 62.100 0.173 0.000 1.045 252 T CB 0.540 69.445 68.868 0.063 0.000 0.917 252 T HN 0.238 nan 8.240 nan 0.000 0.484 253 R N 2.645 123.223 120.500 0.130 0.000 2.686 253 R HA 0.518 4.858 4.340 0.000 0.000 0.286 253 R C -1.228 175.123 176.300 0.086 0.000 0.969 253 R CA -1.049 55.043 56.100 -0.014 0.000 0.898 253 R CB 1.625 31.670 30.300 -0.425 0.000 1.183 253 R HN 0.387 nan 8.270 nan 0.000 0.456 254 I N 2.806 123.359 120.570 -0.029 0.000 2.325 254 I HA 0.207 4.377 4.170 0.000 0.000 0.291 254 I C -0.471 175.569 176.117 -0.129 0.000 1.019 254 I CA -0.342 60.884 61.300 -0.123 0.000 1.302 254 I CB 0.185 37.964 38.000 -0.368 0.000 1.401 254 I HN 0.365 nan 8.210 nan 0.000 0.485 255 Y N 5.876 126.088 120.300 -0.146 0.000 2.342 255 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 255 Y C -0.710 174.911 175.900 -0.466 0.000 1.067 255 Y CA -0.244 57.725 58.100 -0.219 0.000 1.128 255 Y CB 1.138 39.431 38.460 -0.278 0.000 1.200 255 Y HN 0.361 nan 8.280 nan 0.000 0.464 256 Y N 3.700 123.956 120.300 -0.074 0.000 2.356 256 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 256 Y C -0.875 174.970 175.900 -0.091 0.000 0.958 256 Y CA -1.007 57.077 58.100 -0.027 0.000 1.196 256 Y CB 0.443 38.892 38.460 -0.017 0.000 1.137 256 Y HN 0.403 nan 8.280 nan 0.000 0.485 257 F N 2.123 122.197 119.950 0.207 0.000 2.450 257 F HA 0.596 5.123 4.527 0.000 0.000 0.328 257 F C 0.062 175.896 175.800 0.056 0.000 1.068 257 F CA -1.161 56.919 58.000 0.133 0.000 1.007 257 F CB 1.616 40.673 39.000 0.094 0.000 1.251 257 F HN 0.156 nan 8.300 nan 0.000 0.492 258 K N 1.229 121.745 120.400 0.194 0.000 2.637 258 K HA 0.237 4.557 4.320 0.000 0.000 0.248 258 K C -0.844 175.703 176.600 -0.088 0.000 0.971 258 K CA -0.303 55.998 56.287 0.024 0.000 0.858 258 K CB 0.804 33.296 32.500 -0.013 0.000 1.170 258 K HN 0.788 nan 8.250 nan 0.000 0.443 259 E N 2.339 122.348 120.200 -0.319 0.000 2.637 259 E HA -0.283 4.067 4.350 0.000 0.000 0.265 259 E C 0.550 176.667 176.600 -0.806 0.000 1.073 259 E CA 0.726 56.580 56.400 -0.911 0.000 0.778 259 E CB -1.349 28.136 29.700 -0.358 0.000 1.362 259 E HN 1.192 nan 8.360 nan 0.000 0.413 260 G N 0.142 108.679 108.800 -0.437 0.000 2.358 260 G HA2 -0.382 3.578 3.960 0.000 0.000 0.224 260 G HA3 -0.382 3.578 3.960 0.000 0.000 0.224 260 G C 0.382 175.329 174.900 0.078 0.000 1.073 260 G CA 0.466 45.474 45.100 -0.154 0.000 0.635 260 G HN 0.249 nan 8.290 nan 0.000 0.509 261 K N 0.926 121.385 120.400 0.098 0.000 2.237 261 K HA 0.566 4.886 4.320 0.000 0.000 0.270 261 K C 0.445 177.218 176.600 0.289 0.000 1.015 261 K CA -0.570 55.819 56.287 0.171 0.000 0.949 261 K CB 0.306 32.860 32.500 0.090 0.000 0.976 261 K HN 0.283 nan 8.250 nan 0.000 0.472 262 I N 5.806 126.523 120.570 0.245 0.000 2.436 262 I HA -0.054 4.116 4.170 0.000 0.000 0.289 262 I C 1.218 177.391 176.117 0.092 0.000 1.083 262 I CA -0.031 61.346 61.300 0.128 0.000 1.372 262 I CB 0.571 38.657 38.000 0.143 0.000 1.408 262 I HN 0.619 nan 8.210 nan 0.000 0.516 263 L N 6.034 127.301 121.223 0.073 0.000 2.209 263 L HA 0.044 4.384 4.340 0.000 0.000 0.207 263 L C 0.742 177.612 176.870 0.001 0.000 1.094 263 L CA 0.964 55.829 54.840 0.042 0.000 0.790 263 L CB -0.264 41.822 42.059 0.045 0.000 0.932 263 L HN 0.749 nan 8.230 nan 0.000 0.447 264 K N -1.012 119.405 120.400 0.029 0.000 2.999 264 K HA 0.237 4.557 4.320 0.000 0.000 0.295 264 K C -2.086 174.546 176.600 0.053 0.000 1.082 264 K CA -0.966 55.286 56.287 -0.057 0.000 0.816 264 K CB 0.506 32.903 32.500 -0.171 0.000 1.492 264 K HN 0.047 nan 8.250 nan 0.000 0.362 265 W N 1.060 122.230 121.300 -0.216 0.000 3.372 265 W HA 0.563 5.223 4.660 0.000 0.000 0.315 265 W C -1.470 174.901 176.519 -0.248 0.000 1.223 265 W CA -0.509 56.599 57.345 -0.395 0.000 1.202 265 W CB 1.027 29.766 29.460 -1.201 0.000 1.367 265 W HN 0.929 nan 8.180 nan 0.000 0.531 266 E N 2.678 123.002 120.200 0.206 0.000 2.320 266 E HA 0.683 5.033 4.350 0.000 0.000 0.264 266 E C -2.715 174.072 176.600 0.312 0.000 0.923 266 E CA -2.246 54.233 56.400 0.133 0.000 0.796 266 E CB 2.890 32.669 29.700 0.131 0.000 1.262 266 E HN -0.011 nan 8.360 nan 0.000 0.428 267 P HA 0.067 nan 4.420 nan 0.000 0.279 267 P C -0.114 177.314 177.300 0.213 0.000 1.252 267 P CA -0.695 62.527 63.100 0.203 0.000 0.811 267 P CB 0.817 32.622 31.700 0.174 0.000 1.035 268 L N 1.484 122.798 121.223 0.152 0.000 2.462 268 L HA 0.348 4.688 4.340 0.000 0.000 0.272 268 L C -0.558 176.454 176.870 0.238 0.000 1.166 268 L CA 0.275 55.237 54.840 0.204 0.000 0.880 268 L CB -0.245 41.871 42.059 0.096 0.000 1.142 268 L HN 0.436 nan 8.230 nan 0.000 0.473 269 A N 3.895 126.925 122.820 0.350 0.000 2.365 269 A HA 0.904 5.224 4.320 0.000 0.000 0.318 269 A C 0.099 177.747 177.584 0.107 0.000 1.091 269 A CA 0.285 52.401 52.037 0.132 0.000 0.763 269 A CB 1.623 20.611 19.000 -0.020 0.000 1.248 269 A HN 1.468 nan 8.150 nan 0.000 0.442 270 G N -0.274 108.572 108.800 0.077 0.000 2.293 270 G HA2 0.312 4.272 3.960 0.000 0.000 0.282 270 G HA3 0.312 4.272 3.960 0.000 0.000 0.282 270 G C 0.313 175.279 174.900 0.110 0.000 1.299 270 G CA 0.512 45.658 45.100 0.077 0.000 1.018 270 G HN 1.591 nan 8.290 nan 0.000 0.478 271 T N -0.570 114.066 114.554 0.137 0.000 3.107 271 T HA 0.613 4.963 4.350 0.000 0.000 0.249 271 T C 1.241 176.132 174.700 0.318 0.000 1.096 271 T CA 1.502 63.716 62.100 0.191 0.000 1.012 271 T CB 0.178 69.156 68.868 0.183 0.000 0.977 271 T HN 1.875 nan 8.240 nan 0.000 0.527 272 A N 1.319 124.284 122.820 0.241 0.000 2.366 272 A HA 0.570 4.890 4.320 0.000 0.000 0.249 272 A C 1.151 178.933 177.584 0.330 0.000 1.084 272 A CA -0.403 51.778 52.037 0.241 0.000 0.794 272 A CB 0.483 19.463 19.000 -0.034 0.000 1.034 272 A HN 0.178 nan 8.150 nan 0.000 0.491 273 K N -0.639 120.024 120.400 0.437 0.000 2.380 273 K HA 0.182 4.502 4.320 0.000 0.000 0.198 273 K C -0.027 176.877 176.600 0.507 0.000 1.070 273 K CA 0.648 57.208 56.287 0.454 0.000 1.040 273 K CB 0.186 32.964 32.500 0.462 0.000 0.903 273 K HN 0.770 nan 8.250 nan 0.000 0.549 274 H N -0.749 118.481 119.070 0.267 0.000 3.121 274 H HA 0.229 4.785 4.556 0.000 0.000 0.337 274 H C -1.666 173.735 175.328 0.121 0.000 1.198 274 H CA -0.611 55.561 56.048 0.208 0.000 1.274 274 H CB 1.050 30.986 29.762 0.290 0.000 1.954 274 H HN -0.211 nan 8.280 nan 0.000 0.531 275 I N 4.071 124.453 120.570 -0.314 0.000 2.447 275 I HA 0.279 4.449 4.170 0.000 0.000 0.287 275 I C -0.436 175.560 176.117 -0.202 0.000 1.023 275 I CA -0.402 60.792 61.300 -0.175 0.000 1.083 275 I CB 1.705 39.643 38.000 -0.103 0.000 1.245 275 I HN 0.572 nan 8.210 nan 0.000 0.434 276 E N 4.781 124.932 120.200 -0.080 0.000 2.367 276 E HA 0.343 4.693 4.350 0.000 0.000 0.273 276 E C -0.818 175.758 176.600 -0.039 0.000 0.903 276 E CA -0.791 55.588 56.400 -0.034 0.000 0.764 276 E CB 2.075 31.802 29.700 0.044 0.000 1.252 276 E HN 0.432 nan 8.360 nan 0.000 0.446 277 E N 0.183 120.359 120.200 -0.039 0.000 2.246 277 E HA -0.200 4.150 4.350 0.000 0.000 0.173 277 E C -0.865 175.684 176.600 -0.084 0.000 1.532 277 E CA 0.175 56.538 56.400 -0.063 0.000 0.672 277 E CB -1.413 28.234 29.700 -0.087 0.000 1.078 277 E HN 0.347 nan 8.360 nan 0.000 0.338 278 c N 2.055 120.602 118.600 -0.089 0.000 2.566 278 c HA 0.201 4.771 4.570 0.000 0.000 0.393 278 c C 1.142 175.187 174.090 -0.075 0.000 1.309 278 c CA -0.426 55.852 56.329 -0.085 0.000 1.801 278 c CB 0.370 42.821 42.510 -0.099 0.000 2.493 278 c HN 0.441 nan 8.230 nan 0.000 0.575 279 S N 2.302 117.978 115.700 -0.041 0.000 2.474 279 S HA 0.376 4.846 4.470 0.000 0.000 0.276 279 S C -0.105 174.501 174.600 0.009 0.000 1.227 279 S CA -0.313 57.886 58.200 -0.003 0.000 1.050 279 S CB 0.105 63.337 63.200 0.054 0.000 0.939 279 S HN 0.860 nan 8.310 nan 0.000 0.490 280 c N 3.829 122.430 118.600 0.003 0.000 2.634 280 c HA 0.823 5.393 4.570 0.000 0.000 0.313 280 c C -0.553 173.573 174.090 0.061 0.000 1.198 280 c CA -1.057 55.258 56.329 -0.023 0.000 1.605 280 c CB 0.319 42.774 42.510 -0.092 0.000 2.196 280 c HN 0.947 nan 8.230 nan 0.000 0.486 281 Y N -0.363 119.875 120.300 -0.104 0.000 2.665 281 Y HA 0.916 5.466 4.550 0.000 0.000 0.336 281 Y C -0.153 175.697 175.900 -0.083 0.000 1.085 281 Y CA -1.167 56.882 58.100 -0.085 0.000 1.096 281 Y CB 1.175 39.577 38.460 -0.096 0.000 1.301 281 Y HN 0.847 nan 8.280 nan 0.000 0.493 282 G N 0.589 109.349 108.800 -0.067 0.000 2.662 282 G HA2 0.619 4.579 3.960 0.000 0.000 0.302 282 G HA3 0.619 4.579 3.960 0.000 0.000 0.302 282 G C -2.050 172.815 174.900 -0.058 0.000 1.389 282 G CA -1.045 43.966 45.100 -0.147 0.000 0.998 282 G HN 0.914 nan 8.290 nan 0.000 0.502 283 E N 0.061 120.282 120.200 0.034 0.000 2.372 283 E HA 0.653 5.004 4.350 0.000 0.000 0.279 283 E C -0.299 176.378 176.600 0.128 0.000 0.946 283 E CA -1.279 55.242 56.400 0.201 0.000 0.769 283 E CB 1.380 31.274 29.700 0.324 0.000 1.230 283 E HN 0.485 nan 8.360 nan 0.000 0.442 284 R N 1.948 122.551 120.500 0.170 0.000 3.127 284 R HA -0.078 4.262 4.340 0.000 0.000 0.247 284 R C 0.324 176.643 176.300 0.031 0.000 0.896 284 R CA 0.729 56.888 56.100 0.099 0.000 0.624 284 R CB -2.224 28.122 30.300 0.076 0.000 1.154 284 R HN 1.431 nan 8.270 nan 0.000 0.474 285 A N -0.820 122.008 122.820 0.015 0.000 2.774 285 A HA -0.308 4.012 4.320 0.000 0.000 0.290 285 A C 0.498 177.932 177.584 -0.250 0.000 1.484 285 A CA 1.995 53.900 52.037 -0.221 0.000 0.863 285 A CB -0.749 18.128 19.000 -0.205 0.000 0.989 285 A HN 0.653 nan 8.150 nan 0.000 0.554 286 E N -1.364 118.756 120.200 -0.133 0.000 2.383 286 E HA 0.742 5.092 4.350 0.000 0.000 0.275 286 E C -1.337 175.181 176.600 -0.137 0.000 0.918 286 E CA -0.800 55.529 56.400 -0.119 0.000 0.764 286 E CB 1.490 31.144 29.700 -0.078 0.000 1.252 286 E HN 0.417 nan 8.360 nan 0.000 0.449 287 I N 1.994 122.479 120.570 -0.142 0.000 2.436 287 I HA 0.242 4.412 4.170 0.000 0.000 0.289 287 I C -0.628 175.337 176.117 -0.252 0.000 1.010 287 I CA -0.300 60.877 61.300 -0.204 0.000 1.098 287 I CB 2.154 40.082 38.000 -0.120 0.000 1.266 287 I HN 0.348 nan 8.210 nan 0.000 0.434 288 T N 4.767 119.034 114.554 -0.478 0.000 2.794 288 T HA 0.427 4.777 4.350 0.000 0.000 0.280 288 T C -0.758 173.740 174.700 -0.336 0.000 0.987 288 T CA -0.399 61.428 62.100 -0.455 0.000 0.993 288 T CB 0.770 69.221 68.868 -0.696 0.000 0.939 288 T HN 0.478 nan 8.240 nan 0.000 0.449 289 c N 3.230 121.733 118.600 -0.163 0.000 2.397 289 c HA 0.599 5.169 4.570 0.000 0.000 0.325 289 c C 0.492 174.545 174.090 -0.062 0.000 1.201 289 c CA -0.889 55.379 56.329 -0.101 0.000 1.377 289 c CB 0.880 43.324 42.510 -0.109 0.000 2.038 289 c HN 0.907 nan 8.230 nan 0.000 0.457 290 T N 2.492 117.030 114.554 -0.027 0.000 2.767 290 T HA 0.536 4.886 4.350 0.000 0.000 0.284 290 T C 0.166 174.836 174.700 -0.050 0.000 0.973 290 T CA -0.225 61.855 62.100 -0.033 0.000 0.996 290 T CB 0.638 69.499 68.868 -0.013 0.000 0.927 290 T HN 0.802 nan 8.240 nan 0.000 0.456 291 c N 1.873 120.430 118.600 -0.072 0.000 3.363 291 c HA 0.755 5.325 4.570 0.000 0.000 0.364 291 c C 0.151 174.207 174.090 -0.057 0.000 2.827 291 c CA -1.034 55.252 56.329 -0.071 0.000 1.656 291 c CB 1.146 43.605 42.510 -0.084 0.000 3.126 291 c HN 0.834 nan 8.230 nan 0.000 0.506 292 R N 1.126 121.607 120.500 -0.033 0.000 2.502 292 R HA 0.374 4.714 4.340 0.000 0.000 0.300 292 R C -2.196 174.161 176.300 0.094 0.000 0.984 292 R CA -0.092 56.017 56.100 0.016 0.000 0.882 292 R CB 1.290 31.593 30.300 0.004 0.000 1.180 292 R HN 0.815 nan 8.270 nan 0.000 0.444 293 D N 2.865 123.348 120.400 0.137 0.000 2.373 293 D HA 0.138 4.778 4.640 0.000 0.000 0.227 293 D C 0.178 176.622 176.300 0.240 0.000 1.091 293 D CA -0.215 53.936 54.000 0.252 0.000 0.840 293 D CB 1.413 42.379 40.800 0.277 0.000 1.060 293 D HN 0.587 nan 8.370 nan 0.000 0.502 294 N N 2.952 121.859 118.700 0.344 0.000 2.368 294 N HA -0.016 4.724 4.740 0.000 0.000 0.176 294 N C 1.123 176.713 175.510 0.135 0.000 1.021 294 N CA 0.304 53.489 53.050 0.225 0.000 0.888 294 N CB 0.132 38.780 38.487 0.269 0.000 0.995 294 N HN 0.464 nan 8.380 nan 0.000 0.437 295 W N 1.227 122.422 121.300 -0.175 0.000 2.418 295 W HA 0.019 4.679 4.660 0.000 0.000 0.319 295 W C 1.271 177.762 176.519 -0.046 0.000 1.183 295 W CA 1.617 58.851 57.345 -0.184 0.000 1.327 295 W CB -0.388 28.933 29.460 -0.233 0.000 1.163 295 W HN 0.108 nan 8.180 nan 0.000 0.479 296 Q N -1.358 118.419 119.800 -0.039 0.000 2.211 296 Q HA 0.256 4.596 4.340 0.000 0.000 0.242 296 Q C 0.801 176.782 176.000 -0.031 0.000 0.825 296 Q CA 0.279 55.972 55.803 -0.183 0.000 0.951 296 Q CB 0.924 29.382 28.738 -0.467 0.000 1.130 296 Q HN 0.099 nan 8.270 nan 0.000 0.496 297 G N -0.055 108.802 108.800 0.094 0.000 2.390 297 G HA2 0.321 4.281 3.960 0.000 0.000 0.270 297 G HA3 0.321 4.281 3.960 0.000 0.000 0.270 297 G C 0.127 175.105 174.900 0.131 0.000 1.211 297 G CA -0.265 44.931 45.100 0.161 0.000 0.842 297 G HN 0.040 nan 8.290 nan 0.000 0.519 298 S N 0.880 116.662 115.700 0.138 0.000 2.549 298 S HA 0.070 4.540 4.470 0.000 0.000 0.225 298 S C 0.759 175.422 174.600 0.106 0.000 1.039 298 S CA -0.377 57.891 58.200 0.114 0.000 0.942 298 S CB 0.142 63.419 63.200 0.128 0.000 0.881 298 S HN 0.818 nan 8.310 nan 0.000 0.503 299 N N 2.078 120.877 118.700 0.166 0.000 2.472 299 N HA 0.333 5.073 4.740 0.000 0.000 0.289 299 N C -0.720 174.916 175.510 0.209 0.000 1.156 299 N CA -0.640 52.502 53.050 0.154 0.000 0.940 299 N CB 0.625 39.228 38.487 0.194 0.000 1.200 299 N HN 0.029 nan 8.380 nan 0.000 0.511 300 R N 0.125 120.694 120.500 0.115 0.000 2.428 300 R HA 0.452 4.792 4.340 0.000 0.000 0.294 300 R C -2.274 173.973 176.300 -0.088 0.000 1.000 300 R CA -1.584 54.530 56.100 0.024 0.000 0.960 300 R CB 1.163 31.447 30.300 -0.027 0.000 1.076 300 R HN 0.544 nan 8.270 nan 0.000 0.475 301 P HA 0.183 nan 4.420 nan 0.000 0.286 301 P C -0.749 176.393 177.300 -0.264 0.000 1.261 301 P CA -0.403 62.335 63.100 -0.603 0.000 0.821 301 P CB 1.416 32.647 31.700 -0.782 0.000 1.013 302 V N 4.865 124.659 119.914 -0.201 0.000 2.531 302 V HA 0.377 4.497 4.120 0.000 0.000 0.301 302 V C 0.361 176.415 176.094 -0.068 0.000 1.034 302 V CA -0.604 61.638 62.300 -0.097 0.000 0.865 302 V CB 1.630 33.425 31.823 -0.047 0.000 0.995 302 V HN 0.424 nan 8.190 nan 0.000 0.424 303 I N 5.727 126.262 120.570 -0.057 0.000 2.354 303 I HA 0.556 4.726 4.170 0.000 0.000 0.292 303 I C 0.024 176.128 176.117 -0.022 0.000 0.989 303 I CA -0.545 60.745 61.300 -0.017 0.000 1.188 303 I CB 1.303 39.272 38.000 -0.052 0.000 1.342 303 I HN 0.492 nan 8.210 nan 0.000 0.457 304 R N 7.334 127.845 120.500 0.017 0.000 2.437 304 R HA 0.688 5.028 4.340 0.000 0.000 0.310 304 R C -1.131 175.197 176.300 0.047 0.000 0.955 304 R CA -0.755 55.337 56.100 -0.013 0.000 0.851 304 R CB 2.067 32.356 30.300 -0.017 0.000 1.161 304 R HN 0.529 nan 8.270 nan 0.000 0.446 305 I N 1.855 122.442 120.570 0.028 0.000 2.406 305 I HA 0.125 4.295 4.170 0.000 0.000 0.290 305 I C -0.449 175.700 176.117 0.054 0.000 0.999 305 I CA -0.843 60.519 61.300 0.102 0.000 1.124 305 I CB 2.042 40.083 38.000 0.069 0.000 1.289 305 I HN 0.471 nan 8.210 nan 0.000 0.441 306 D N 9.200 129.638 120.400 0.064 0.000 2.339 306 D HA 0.200 4.840 4.640 0.000 0.000 0.241 306 D C -1.605 174.714 176.300 0.032 0.000 1.183 306 D CA -2.334 51.665 54.000 -0.002 0.000 0.859 306 D CB 1.560 42.341 40.800 -0.031 0.000 1.067 306 D HN 0.216 nan 8.370 nan 0.000 0.484 307 P HA -0.105 nan 4.420 nan 0.000 0.220 307 P C 1.452 178.766 177.300 0.023 0.000 1.152 307 P CA 0.300 63.445 63.100 0.076 0.000 0.812 307 P CB 0.597 32.318 31.700 0.036 0.000 0.792 308 V N 1.142 121.024 119.914 -0.053 0.000 2.283 308 V HA -0.126 3.994 4.120 0.000 0.000 0.243 308 V C 2.762 178.815 176.094 -0.068 0.000 1.039 308 V CA 2.437 64.718 62.300 -0.031 0.000 1.016 308 V CB -1.686 30.108 31.823 -0.049 0.000 0.650 308 V HN 0.094 nan 8.190 nan 0.000 0.449 309 A N -1.793 120.974 122.820 -0.088 0.000 2.178 309 A HA 0.215 4.535 4.320 0.000 0.000 0.211 309 A C 1.293 178.759 177.584 -0.198 0.000 1.157 309 A CA 0.348 52.315 52.037 -0.116 0.000 0.780 309 A CB -0.415 18.530 19.000 -0.092 0.000 0.828 309 A HN 0.515 nan 8.150 nan 0.000 0.476 310 M N 0.508 119.952 119.600 -0.259 0.000 2.347 310 M HA -0.148 4.332 4.480 0.000 0.000 0.198 310 M C -0.051 176.006 176.300 -0.405 0.000 0.549 310 M CA 0.846 55.769 55.300 -0.629 0.000 0.481 310 M CB -2.162 29.916 32.600 -0.869 0.000 1.393 310 M HN 0.643 nan 8.290 nan 0.000 0.905 311 T N -2.664 111.841 114.554 -0.081 0.000 2.865 311 T HA 0.937 5.287 4.350 0.000 0.000 0.294 311 T C -0.533 174.268 174.700 0.168 0.000 1.119 311 T CA -0.731 61.378 62.100 0.015 0.000 1.007 311 T CB 2.715 71.538 68.868 -0.076 0.000 1.225 311 T HN 0.527 nan 8.240 nan 0.000 0.515 312 H N -1.073 118.039 119.070 0.070 0.000 2.942 312 H HA 0.820 5.376 4.556 0.000 0.000 0.316 312 H C -1.164 174.177 175.328 0.021 0.000 1.323 312 H CA -0.688 55.389 56.048 0.048 0.000 1.144 312 H CB 1.296 31.093 29.762 0.059 0.000 1.866 312 H HN 1.042 nan 8.280 nan 0.000 0.545 313 T N -1.350 113.203 114.554 -0.001 0.000 2.816 313 T HA 0.584 4.934 4.350 0.000 0.000 0.299 313 T C -0.917 173.855 174.700 0.119 0.000 1.230 313 T CA -0.647 61.441 62.100 -0.019 0.000 1.007 313 T CB 1.524 70.377 68.868 -0.024 0.000 1.289 313 T HN 0.959 nan 8.240 nan 0.000 0.508 314 S N 0.567 116.322 115.700 0.092 0.000 2.614 314 S HA 0.700 5.170 4.470 0.000 0.000 0.288 314 S C -0.680 173.953 174.600 0.054 0.000 1.137 314 S CA -0.883 57.357 58.200 0.066 0.000 0.992 314 S CB 1.734 64.977 63.200 0.070 0.000 1.026 314 S HN 1.160 nan 8.310 nan 0.000 0.486 315 Q N 1.673 121.493 119.800 0.033 0.000 3.156 315 Q HA 0.734 5.074 4.340 0.000 0.000 0.301 315 Q C -1.471 174.588 176.000 0.098 0.000 1.026 315 Q CA -1.059 54.811 55.803 0.112 0.000 0.827 315 Q CB 0.614 29.415 28.738 0.105 0.000 1.490 315 Q HN 0.626 nan 8.270 nan 0.000 0.492 316 Y N -0.411 119.911 120.300 0.038 0.000 2.631 316 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 316 Y C -0.132 175.783 175.900 0.026 0.000 1.118 316 Y CA -1.378 56.744 58.100 0.036 0.000 1.206 316 Y CB 1.279 39.765 38.460 0.044 0.000 1.337 316 Y HN 0.458 nan 8.280 nan 0.000 0.515 317 I N 1.660 122.333 120.570 0.171 0.000 2.363 317 I HA -0.053 4.117 4.170 0.000 0.000 0.292 317 I C 0.454 176.634 176.117 0.104 0.000 1.075 317 I CA 0.007 61.363 61.300 0.093 0.000 1.333 317 I CB 0.448 38.476 38.000 0.048 0.000 1.415 317 I HN 0.796 nan 8.210 nan 0.000 0.502 318 c N 3.374 122.019 118.600 0.074 0.000 2.413 318 c HA -0.148 4.422 4.570 0.000 0.000 0.276 318 c C 1.904 176.000 174.090 0.008 0.000 1.236 318 c CA 0.377 56.734 56.329 0.047 0.000 1.735 318 c CB -0.772 41.758 42.510 0.034 0.000 2.031 318 c HN 0.856 nan 8.230 nan 0.000 0.474 319 S N 1.799 117.494 115.700 -0.008 0.000 2.715 319 S HA -0.055 4.415 4.470 0.000 0.000 0.318 319 S C -0.570 173.982 174.600 -0.081 0.000 1.242 319 S CA -0.459 57.716 58.200 -0.042 0.000 1.044 319 S CB 0.591 63.763 63.200 -0.047 0.000 0.760 319 S HN 0.410 nan 8.310 nan 0.000 0.501 320 P HA -0.091 nan 4.420 nan 0.000 0.219 320 P C 0.348 177.547 177.300 -0.168 0.000 1.146 320 P CA 0.761 63.758 63.100 -0.171 0.000 0.808 320 P CB -0.238 31.380 31.700 -0.137 0.000 0.779 321 V N 2.667 122.508 119.914 -0.121 0.000 2.356 321 V HA -0.050 4.070 4.120 0.000 0.000 0.244 321 V C 1.196 177.219 176.094 -0.118 0.000 1.120 321 V CA 0.193 62.424 62.300 -0.115 0.000 1.181 321 V CB -1.538 30.224 31.823 -0.101 0.000 1.244 321 V HN 0.009 nan 8.190 nan 0.000 0.487 322 L N 4.879 126.021 121.223 -0.134 0.000 2.490 322 L HA 0.156 4.496 4.340 0.000 0.000 0.274 322 L C 1.423 178.236 176.870 -0.095 0.000 1.201 322 L CA 0.373 55.146 54.840 -0.112 0.000 0.869 322 L CB 0.835 42.826 42.059 -0.114 0.000 1.123 322 L HN 0.760 nan 8.230 nan 0.000 0.484 323 T N -3.427 111.078 114.554 -0.081 0.000 2.975 323 T HA 0.078 4.429 4.350 0.000 0.000 0.261 323 T C 0.420 175.072 174.700 -0.081 0.000 0.984 323 T CA -0.503 61.530 62.100 -0.111 0.000 0.911 323 T CB 0.264 69.040 68.868 -0.153 0.000 1.127 323 T HN 0.468 nan 8.240 nan 0.000 0.514 324 D N 2.270 122.651 120.400 -0.032 0.000 2.380 324 D HA 0.235 4.875 4.640 0.000 0.000 0.254 324 D C -0.183 176.123 176.300 0.010 0.000 1.288 324 D CA -0.053 53.946 54.000 -0.001 0.000 1.008 324 D CB 0.482 41.302 40.800 0.033 0.000 1.099 324 D HN 0.295 nan 8.370 nan 0.000 0.537 325 N N -0.060 118.664 118.700 0.039 0.000 2.521 325 N HA 0.156 4.896 4.740 0.000 0.000 0.269 325 N C -3.014 172.539 175.510 0.071 0.000 1.079 325 N CA -1.097 51.984 53.050 0.052 0.000 0.980 325 N CB 2.273 40.799 38.487 0.065 0.000 1.667 325 N HN 0.095 nan 8.380 nan 0.000 0.498 326 P HA 0.081 nan 4.420 nan 0.000 0.267 326 P C -0.956 176.371 177.300 0.044 0.000 1.201 326 P CA 0.311 63.442 63.100 0.052 0.000 0.775 326 P CB 0.705 32.436 31.700 0.050 0.000 0.854 327 R N 1.335 121.856 120.500 0.034 0.000 2.698 327 R HA 0.610 4.951 4.340 0.000 0.000 0.275 327 R C -2.806 173.513 176.300 0.031 0.000 1.001 327 R CA -2.432 53.688 56.100 0.033 0.000 0.896 327 R CB 0.683 30.991 30.300 0.014 0.000 1.218 327 R HN 0.212 nan 8.270 nan 0.000 0.462 328 P HA -0.153 nan 4.420 nan 0.000 0.269 328 P C -0.712 176.600 177.300 0.020 0.000 1.205 328 P CA 0.250 63.383 63.100 0.054 0.000 0.780 328 P CB 0.517 32.287 31.700 0.117 0.000 0.858 329 D N 1.481 121.888 120.400 0.011 0.000 2.372 329 D HA -0.012 4.628 4.640 0.000 0.000 0.243 329 D C -0.645 175.623 176.300 -0.053 0.000 1.121 329 D CA -0.216 53.773 54.000 -0.018 0.000 0.898 329 D CB 0.552 41.346 40.800 -0.010 0.000 1.202 329 D HN 0.216 nan 8.370 nan 0.000 0.428 330 D N 4.388 124.737 120.400 -0.085 0.000 2.425 330 D HA 0.144 4.784 4.640 0.000 0.000 0.247 330 D C -1.376 174.846 176.300 -0.130 0.000 1.147 330 D CA -0.805 53.109 54.000 -0.143 0.000 0.879 330 D CB 0.617 41.338 40.800 -0.132 0.000 1.179 330 D HN 0.390 nan 8.370 nan 0.000 0.456 331 P HA 0.029 nan 4.420 nan 0.000 0.302 331 P C 0.590 177.833 177.300 -0.094 0.000 1.301 331 P CA -0.114 62.909 63.100 -0.128 0.000 0.745 331 P CB 0.539 32.126 31.700 -0.189 0.000 1.331 332 T N -3.768 110.753 114.554 -0.055 0.000 3.023 332 T HA 0.249 4.599 4.350 0.000 0.000 0.249 332 T C 0.949 175.624 174.700 -0.042 0.000 1.050 332 T CA 0.139 62.213 62.100 -0.043 0.000 1.088 332 T CB -0.221 68.634 68.868 -0.023 0.000 0.946 332 T HN 0.190 nan 8.240 nan 0.000 0.480 336 K N -0.319 120.145 120.400 0.107 0.000 2.619 336 K HA 0.430 4.750 4.320 0.000 0.000 0.251 336 K C -0.064 176.557 176.600 0.035 0.000 0.987 336 K CA -0.690 55.641 56.287 0.073 0.000 0.844 336 K CB 1.746 34.281 32.500 0.057 0.000 1.237 336 K HN 0.463 nan 8.250 nan 0.000 0.447 337 c N 1.081 119.700 118.600 0.033 0.000 2.522 337 c HA 0.039 4.609 4.570 0.000 0.000 0.280 337 c C 1.309 175.451 174.090 0.087 0.000 1.303 337 c CA 0.106 56.478 56.329 0.072 0.000 1.709 337 c CB -0.285 42.262 42.510 0.061 0.000 2.071 337 c HN 0.755 nan 8.230 nan 0.000 0.492 338 N N 1.209 119.922 118.700 0.022 0.000 2.279 338 N HA 0.203 4.943 4.740 0.000 0.000 0.226 338 N C -0.900 174.568 175.510 -0.071 0.000 1.126 338 N CA 0.594 53.669 53.050 0.041 0.000 0.846 338 N CB 0.078 38.588 38.487 0.039 0.000 1.050 338 N HN 0.581 nan 8.380 nan 0.000 0.502 339 D N -0.488 119.721 120.400 -0.318 0.000 2.609 339 D HA 0.245 4.885 4.640 0.000 0.000 0.239 339 D C -2.751 172.953 176.300 -0.992 0.000 1.229 339 D CA -1.135 52.560 54.000 -0.508 0.000 0.808 339 D CB 3.010 43.650 40.800 -0.265 0.000 1.448 339 D HN -0.143 nan 8.370 nan 0.000 0.433 340 P HA 0.004 nan 4.420 nan 0.000 0.265 340 P C -0.745 176.388 177.300 -0.279 0.000 1.193 340 P CA 0.028 62.807 63.100 -0.535 0.000 0.765 340 P CB 0.261 31.822 31.700 -0.231 0.000 0.823 341 Y N 6.011 126.202 120.300 -0.182 0.000 2.336 341 Y HA 0.268 4.818 4.550 0.000 0.000 0.335 341 Y C -1.755 174.086 175.900 -0.098 0.000 1.046 341 Y CA -2.101 55.926 58.100 -0.122 0.000 1.198 341 Y CB 0.669 39.087 38.460 -0.070 0.000 1.182 341 Y HN 0.325 nan 8.280 nan 0.000 0.502 342 P HA 0.293 nan 4.420 nan 0.000 0.272 342 P C 0.172 177.385 177.300 -0.146 0.000 1.230 342 P CA 0.937 63.824 63.100 -0.354 0.000 0.788 342 P CB 1.694 33.153 31.700 -0.403 0.000 0.949 343 G N 0.873 109.624 108.800 -0.081 0.000 3.638 343 G HA2 -0.157 3.803 3.960 0.000 0.000 0.196 343 G HA3 -0.157 3.803 3.960 0.000 0.000 0.196 343 G C -0.029 174.870 174.900 -0.002 0.000 1.315 343 G CA -0.268 44.826 45.100 -0.011 0.000 0.944 343 G HN 0.711 nan 8.290 nan 0.000 0.434 344 N N 1.996 120.703 118.700 0.012 0.000 2.573 344 N HA 0.241 4.981 4.740 0.000 0.000 0.262 344 N C -0.732 174.787 175.510 0.015 0.000 1.029 344 N CA -0.193 52.867 53.050 0.017 0.000 0.882 344 N CB 0.507 39.016 38.487 0.037 0.000 1.204 344 N HN 0.746 nan 8.380 nan 0.000 0.519 345 N N 1.783 120.483 118.700 0.000 0.000 2.515 345 N HA 0.188 4.928 4.740 0.000 0.000 0.279 345 N C -0.731 174.808 175.510 0.048 0.000 1.164 345 N CA -0.461 52.592 53.050 0.006 0.000 0.982 345 N CB 0.674 39.148 38.487 -0.023 0.000 1.170 345 N HN 0.428 nan 8.380 nan 0.000 0.474 346 N N 0.401 119.150 118.700 0.083 0.000 2.671 346 N HA -0.203 4.537 4.740 0.000 0.000 0.261 346 N C -1.515 174.041 175.510 0.076 0.000 1.053 346 N CA 0.382 53.486 53.050 0.090 0.000 0.732 346 N CB -0.724 37.815 38.487 0.087 0.000 0.887 346 N HN 0.677 nan 8.380 nan 0.000 0.546 347 N N -0.978 117.774 118.700 0.087 0.000 4.409 347 N HA 0.569 5.309 4.740 0.000 0.000 0.208 347 N C -0.462 175.107 175.510 0.099 0.000 1.233 347 N CA 0.319 53.422 53.050 0.089 0.000 0.881 347 N CB 1.404 39.935 38.487 0.073 0.000 1.507 347 N HN 0.341 nan 8.380 nan 0.000 0.511 348 G N -0.848 108.015 108.800 0.105 0.000 2.450 348 G HA2 0.608 4.568 3.960 0.000 0.000 0.273 348 G HA3 0.608 4.568 3.960 0.000 0.000 0.273 348 G C -1.825 173.146 174.900 0.119 0.000 1.221 348 G CA 0.192 45.352 45.100 0.100 0.000 0.900 348 G HN 1.055 nan 8.290 nan 0.000 0.483 349 V N 0.015 119.980 119.914 0.085 0.000 2.915 349 V HA 0.534 4.655 4.120 0.000 0.000 0.273 349 V C -0.590 175.401 176.094 -0.172 0.000 1.538 349 V CA -0.566 61.794 62.300 0.101 0.000 0.946 349 V CB 1.618 33.547 31.823 0.176 0.000 1.183 349 V HN 1.132 nan 8.190 nan 0.000 0.446 350 K N 4.164 124.149 120.400 -0.692 0.000 2.485 350 K HA 0.587 4.907 4.320 0.000 0.000 0.277 350 K C 0.123 176.565 176.600 -0.264 0.000 0.990 350 K CA 1.055 57.007 56.287 -0.558 0.000 0.994 350 K CB 0.807 32.745 32.500 -0.937 0.000 0.906 350 K HN 1.168 nan 8.250 nan 0.000 0.488 351 G N 2.153 110.879 108.800 -0.124 0.000 2.687 351 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 351 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 351 G C -1.652 173.263 174.900 0.026 0.000 1.420 351 G CA -0.863 44.213 45.100 -0.039 0.000 0.796 351 G HN 0.654 nan 8.290 nan 0.000 0.485 352 F N -0.928 118.967 119.950 -0.092 0.000 2.824 352 F HA 0.903 5.430 4.527 0.000 0.000 0.330 352 F C -0.317 175.431 175.800 -0.086 0.000 1.175 352 F CA -0.812 57.127 58.000 -0.101 0.000 0.974 352 F CB 1.752 40.684 39.000 -0.114 0.000 1.430 352 F HN 1.052 nan 8.300 nan 0.000 0.507 353 S N -0.785 114.931 115.700 0.026 0.000 2.595 353 S HA 0.581 5.051 4.470 0.000 0.000 0.270 353 S C -2.321 172.235 174.600 -0.074 0.000 1.145 353 S CA -0.839 57.337 58.200 -0.041 0.000 0.825 353 S CB 1.338 64.509 63.200 -0.048 0.000 1.107 353 S HN 0.805 nan 8.310 nan 0.000 0.461 354 Y N 0.702 121.084 120.300 0.137 0.000 2.363 354 Y HA 0.537 5.087 4.550 0.000 0.000 0.325 354 Y C -0.722 175.264 175.900 0.143 0.000 0.984 354 Y CA -0.681 57.424 58.100 0.009 0.000 1.248 354 Y CB 1.440 39.952 38.460 0.087 0.000 1.116 354 Y HN 0.590 nan 8.280 nan 0.000 0.470 355 L N 4.250 125.620 121.223 0.246 0.000 2.264 355 L HA 0.387 4.727 4.340 0.000 0.000 0.287 355 L C -0.189 176.830 176.870 0.248 0.000 1.039 355 L CA -0.104 54.874 54.840 0.231 0.000 0.829 355 L CB 0.880 43.056 42.059 0.194 0.000 1.211 355 L HN 0.551 nan 8.230 nan 0.000 0.427 356 D N 2.265 122.791 120.400 0.210 0.000 2.865 356 D HA 0.332 4.972 4.640 0.000 0.000 0.347 356 D C 0.700 177.079 176.300 0.132 0.000 1.498 356 D CA 0.668 54.779 54.000 0.186 0.000 0.787 356 D CB 0.643 41.571 40.800 0.214 0.000 1.190 356 D HN 0.649 nan 8.370 nan 0.000 0.445 357 G N -0.230 108.633 108.800 0.105 0.000 2.523 357 G HA2 -0.367 3.593 3.960 0.000 0.000 0.271 357 G HA3 -0.367 3.593 3.960 0.000 0.000 0.271 357 G C 1.209 176.149 174.900 0.066 0.000 1.146 357 G CA 0.136 45.280 45.100 0.074 0.000 0.961 357 G HN 0.371 nan 8.290 nan 0.000 0.549 358 V N 1.340 121.287 119.914 0.056 0.000 2.295 358 V HA -0.109 4.012 4.120 0.000 0.000 0.246 358 V C 2.107 178.234 176.094 0.056 0.000 1.049 358 V CA 2.536 64.860 62.300 0.040 0.000 1.024 358 V CB -0.688 31.159 31.823 0.039 0.000 0.648 358 V HN 0.674 nan 8.190 nan 0.000 0.447 359 N N 0.650 119.412 118.700 0.103 0.000 2.747 359 N HA -0.046 4.694 4.740 0.000 0.000 0.252 359 N C 0.017 175.678 175.510 0.252 0.000 1.352 359 N CA 0.225 53.383 53.050 0.180 0.000 0.960 359 N CB -0.589 37.998 38.487 0.166 0.000 1.303 359 N HN 0.432 nan 8.380 nan 0.000 0.518 360 T N 0.162 114.816 114.554 0.167 0.000 2.845 360 T HA 0.343 4.693 4.350 0.000 0.000 0.288 360 T C -0.686 174.129 174.700 0.193 0.000 0.980 360 T CA -0.098 62.125 62.100 0.205 0.000 1.071 360 T CB 0.626 69.555 68.868 0.103 0.000 0.941 360 T HN 0.181 nan 8.240 nan 0.000 0.487 361 W N 2.611 124.021 121.300 0.184 0.000 2.998 361 W HA 0.659 5.319 4.660 0.000 0.000 0.335 361 W C -1.068 175.513 176.519 0.103 0.000 1.110 361 W CA -0.784 56.675 57.345 0.190 0.000 1.230 361 W CB 1.175 30.863 29.460 0.380 0.000 1.405 361 W HN 0.376 nan 8.180 nan 0.000 0.493 362 L N 2.392 123.716 121.223 0.168 0.000 2.323 362 L HA 1.056 5.396 4.340 0.000 0.000 0.265 362 L C 0.323 177.029 176.870 -0.273 0.000 1.012 362 L CA -1.294 53.483 54.840 -0.104 0.000 0.820 362 L CB 1.944 43.930 42.059 -0.123 0.000 1.334 362 L HN 0.555 nan 8.230 nan 0.000 0.427 363 G N 0.826 109.296 108.800 -0.550 0.000 2.753 363 G HA2 0.745 4.705 3.960 0.000 0.000 0.297 363 G HA3 0.745 4.705 3.960 0.000 0.000 0.297 363 G C -1.555 172.963 174.900 -0.636 0.000 1.430 363 G CA -0.643 44.045 45.100 -0.687 0.000 1.040 363 G HN 0.661 nan 8.290 nan 0.000 0.530 364 R N -0.432 119.670 120.500 -0.664 0.000 2.808 364 R HA 0.801 5.141 4.340 0.000 0.000 0.272 364 R C 0.309 176.287 176.300 -0.536 0.000 0.995 364 R CA -0.910 54.919 56.100 -0.452 0.000 0.917 364 R CB 0.609 30.753 30.300 -0.259 0.000 1.217 364 R HN 0.598 nan 8.270 nan 0.000 0.471 365 T N -1.346 113.073 114.554 -0.224 0.000 2.802 365 T HA 0.203 4.553 4.350 0.000 0.000 0.305 365 T C 1.275 175.918 174.700 -0.096 0.000 1.053 365 T CA -0.532 61.518 62.100 -0.082 0.000 1.058 365 T CB 0.423 69.331 68.868 0.067 0.000 0.988 365 T HN 0.562 nan 8.240 nan 0.000 0.539 366 I N 0.198 120.747 120.570 -0.035 0.000 2.617 366 I HA -0.007 4.164 4.170 0.000 0.000 0.256 366 I C 1.787 177.893 176.117 -0.018 0.000 1.167 366 I CA 0.432 61.710 61.300 -0.036 0.000 1.469 366 I CB -0.087 37.906 38.000 -0.012 0.000 1.098 366 I HN 0.662 nan 8.210 nan 0.000 0.436 367 S N 0.946 116.651 115.700 0.007 0.000 2.537 367 S HA 0.210 4.680 4.470 0.000 0.000 0.275 367 S C 1.046 175.657 174.600 0.018 0.000 1.272 367 S CA -0.633 57.577 58.200 0.016 0.000 1.050 367 S CB 0.998 64.222 63.200 0.040 0.000 0.961 367 S HN 0.291 nan 8.310 nan 0.000 0.496 368 I N 2.949 123.526 120.570 0.012 0.000 2.876 368 I HA 0.314 4.484 4.170 0.000 0.000 0.264 368 I C 1.765 177.901 176.117 0.031 0.000 1.204 368 I CA 0.960 62.268 61.300 0.013 0.000 1.485 368 I CB -0.290 37.712 38.000 0.004 0.000 1.103 368 I HN 0.561 nan 8.210 nan 0.000 0.446 369 A N -0.076 122.768 122.820 0.040 0.000 2.014 369 A HA 0.427 4.747 4.320 0.000 0.000 0.210 369 A C 1.269 178.897 177.584 0.073 0.000 1.188 369 A CA 0.415 52.482 52.037 0.049 0.000 0.731 369 A CB -0.118 18.908 19.000 0.045 0.000 0.858 369 A HN 0.417 nan 8.150 nan 0.000 0.464 370 S N -1.476 114.281 115.700 0.094 0.000 2.704 370 S HA 0.526 4.996 4.470 0.000 0.000 0.296 370 S C -0.446 174.258 174.600 0.173 0.000 1.138 370 S CA -0.762 57.525 58.200 0.144 0.000 0.875 370 S CB 1.228 64.547 63.200 0.199 0.000 1.151 370 S HN 0.334 nan 8.310 nan 0.000 0.500 371 R N 1.870 122.510 120.500 0.233 0.000 4.071 371 R HA 0.332 4.672 4.340 0.000 0.000 0.220 371 R C -0.526 176.001 176.300 0.378 0.000 1.614 371 R CA -0.172 56.084 56.100 0.260 0.000 1.505 371 R CB -0.052 30.381 30.300 0.223 0.000 1.384 371 R HN 0.595 nan 8.270 nan 0.000 0.758 372 S N -0.562 115.300 115.700 0.270 0.000 2.542 372 S HA 0.819 5.289 4.470 0.000 0.000 0.293 372 S C 0.259 174.938 174.600 0.132 0.000 1.089 372 S CA -0.501 57.817 58.200 0.196 0.000 0.961 372 S CB 2.232 65.432 63.200 -0.000 0.000 1.062 372 S HN 0.592 nan 8.310 nan 0.000 0.483 373 G N 0.367 109.244 108.800 0.128 0.000 2.856 373 G HA2 0.027 3.987 3.960 0.000 0.000 0.674 373 G HA3 0.027 3.987 3.960 0.000 0.000 0.674 373 G C -1.187 173.841 174.900 0.212 0.000 1.519 373 G CA -0.209 44.970 45.100 0.131 0.000 0.940 373 G HN 1.630 nan 8.290 nan 0.000 0.564 374 Y N 0.593 120.941 120.300 0.079 0.000 2.480 374 Y HA 0.551 5.101 4.550 0.000 0.000 0.329 374 Y C -0.399 175.535 175.900 0.057 0.000 1.127 374 Y CA -0.136 58.002 58.100 0.064 0.000 1.037 374 Y CB 1.530 40.055 38.460 0.109 0.000 1.320 374 Y HN 1.128 nan 8.280 nan 0.000 0.446 375 E N 5.227 125.162 120.200 -0.442 0.000 2.413 375 E HA 0.611 4.961 4.350 0.000 0.000 0.277 375 E C -1.773 174.657 176.600 -0.283 0.000 0.958 375 E CA -1.279 55.018 56.400 -0.172 0.000 0.779 375 E CB 2.306 31.954 29.700 -0.085 0.000 1.278 375 E HN 0.363 nan 8.360 nan 0.000 0.456 376 M N 2.177 121.756 119.600 -0.035 0.000 2.436 376 M HA 0.509 4.989 4.480 0.000 0.000 0.331 376 M C -1.000 175.473 176.300 0.289 0.000 1.135 376 M CA -0.743 54.592 55.300 0.058 0.000 0.987 376 M CB 1.095 33.741 32.600 0.078 0.000 1.687 376 M HN 0.624 nan 8.290 nan 0.000 0.445 377 L N 1.822 123.189 121.223 0.242 0.000 2.431 377 L HA 0.521 4.861 4.340 0.000 0.000 0.266 377 L C -0.231 176.497 176.870 -0.236 0.000 0.978 377 L CA -0.810 54.039 54.840 0.016 0.000 0.822 377 L CB 2.611 44.624 42.059 -0.077 0.000 1.310 377 L HN 0.626 nan 8.230 nan 0.000 0.409 378 K N 2.364 122.243 120.400 -0.868 0.000 2.276 378 K HA 0.498 4.819 4.320 0.000 0.000 0.285 378 K C -1.147 175.161 176.600 -0.487 0.000 1.062 378 K CA -0.316 55.272 56.287 -1.166 0.000 0.918 378 K CB 0.963 32.600 32.500 -1.439 0.000 1.055 378 K HN 0.399 nan 8.250 nan 0.000 0.477 379 V N 7.593 127.319 119.914 -0.313 0.000 2.383 379 V HA 0.225 4.345 4.120 0.000 0.000 0.264 379 V C -2.379 173.647 176.094 -0.112 0.000 1.001 379 V CA -1.946 60.254 62.300 -0.167 0.000 0.828 379 V CB 0.967 32.722 31.823 -0.114 0.000 1.069 379 V HN 0.835 nan 8.190 nan 0.000 0.451 380 P HA 0.051 nan 4.420 nan 0.000 0.260 380 P C 0.545 177.832 177.300 -0.021 0.000 1.172 380 P CA 0.801 63.872 63.100 -0.049 0.000 0.760 380 P CB 0.008 31.681 31.700 -0.045 0.000 0.773 381 N N 1.306 120.011 118.700 0.007 0.000 2.747 381 N HA -0.260 4.480 4.740 0.000 0.000 0.249 381 N C 0.855 176.373 175.510 0.014 0.000 1.107 381 N CA 0.435 53.496 53.050 0.018 0.000 0.707 381 N CB -1.091 37.404 38.487 0.013 0.000 1.054 381 N HN 0.485 nan 8.380 nan 0.000 0.555 382 A N -0.367 122.459 122.820 0.011 0.000 2.125 382 A HA -0.075 4.245 4.320 0.000 0.000 0.219 382 A C 2.010 179.604 177.584 0.018 0.000 1.156 382 A CA 1.370 53.409 52.037 0.002 0.000 0.671 382 A CB -0.120 18.875 19.000 -0.009 0.000 0.794 382 A HN 0.403 nan 8.150 nan 0.000 0.459 383 L N 0.187 121.430 121.223 0.034 0.000 2.007 383 L HA -0.073 4.267 4.340 0.000 0.000 0.205 383 L C 2.501 179.396 176.870 0.041 0.000 1.073 383 L CA 3.102 57.968 54.840 0.043 0.000 0.744 383 L CB -1.081 41.010 42.059 0.053 0.000 0.898 383 L HN 0.436 nan 8.230 nan 0.000 0.435 384 T N -3.534 111.041 114.554 0.035 0.000 3.031 384 T HA 0.024 4.374 4.350 0.000 0.000 0.254 384 T C 0.854 175.567 174.700 0.022 0.000 1.060 384 T CA 0.217 62.335 62.100 0.030 0.000 1.135 384 T CB -0.388 68.497 68.868 0.029 0.000 0.896 384 T HN 0.437 nan 8.240 nan 0.000 0.472 385 D N 2.788 123.196 120.400 0.014 0.000 2.280 385 D HA 0.072 4.712 4.640 0.000 0.000 0.243 385 D C -0.447 175.853 176.300 0.000 0.000 1.129 385 D CA -0.342 53.661 54.000 0.005 0.000 0.848 385 D CB 1.220 42.019 40.800 -0.001 0.000 1.107 385 D HN 0.267 nan 8.370 nan 0.000 0.471 386 D N 2.742 123.143 120.400 0.001 0.000 2.434 386 D HA 0.028 4.668 4.640 0.000 0.000 0.232 386 D C -0.051 176.239 176.300 -0.017 0.000 1.166 386 D CA -0.211 53.786 54.000 -0.004 0.000 0.830 386 D CB 0.137 40.941 40.800 0.007 0.000 0.960 386 D HN 0.204 nan 8.370 nan 0.000 0.497 387 K N -0.253 120.135 120.400 -0.021 0.000 2.706 387 K HA 0.140 4.460 4.320 0.000 0.000 0.203 387 K C -0.410 176.169 176.600 -0.035 0.000 1.102 387 K CA -0.348 55.921 56.287 -0.029 0.000 1.058 387 K CB 1.086 33.573 32.500 -0.022 0.000 0.779 387 K HN 0.038 nan 8.250 nan 0.000 0.483 388 S N 1.275 116.952 115.700 -0.037 0.000 2.448 388 S HA 0.364 4.835 4.470 0.000 0.000 0.279 388 S C -0.015 174.550 174.600 -0.058 0.000 1.195 388 S CA -0.781 57.393 58.200 -0.043 0.000 1.051 388 S CB 0.913 64.090 63.200 -0.038 0.000 0.948 388 S HN -0.072 nan 8.310 nan 0.000 0.493 389 K N 2.931 123.295 120.400 -0.060 0.000 2.166 389 K HA 0.568 4.888 4.320 0.000 0.000 0.245 389 K C -2.669 173.883 176.600 -0.079 0.000 0.967 389 K CA -2.561 53.686 56.287 -0.067 0.000 0.863 389 K CB 0.698 33.163 32.500 -0.057 0.000 1.107 389 K HN 0.380 nan 8.250 nan 0.000 0.436 390 P HA 0.065 nan 4.420 nan 0.000 0.275 390 P C 0.256 177.489 177.300 -0.111 0.000 1.227 390 P CA -0.002 63.027 63.100 -0.118 0.000 0.781 390 P CB 0.623 32.254 31.700 -0.115 0.000 0.906 391 T N -1.181 113.287 114.554 -0.143 0.000 3.015 391 T HA 0.120 4.470 4.350 0.000 0.000 0.250 391 T C 0.714 175.348 174.700 -0.109 0.000 1.057 391 T CA 0.330 62.363 62.100 -0.111 0.000 1.066 391 T CB 0.388 69.198 68.868 -0.098 0.000 0.959 391 T HN 0.487 nan 8.240 nan 0.000 0.488 395 Q N -0.434 119.607 119.800 0.402 0.000 2.443 395 Q HA 0.425 4.765 4.340 0.000 0.000 0.241 395 Q C -1.449 174.724 176.000 0.287 0.000 0.880 395 Q CA -0.442 55.600 55.803 0.397 0.000 0.974 395 Q CB 1.758 30.831 28.738 0.558 0.000 1.482 395 Q HN 0.589 nan 8.270 nan 0.000 0.448 396 T N 4.924 119.630 114.554 0.254 0.000 2.749 396 T HA 0.311 4.661 4.350 0.000 0.000 0.295 396 T C 1.092 175.968 174.700 0.293 0.000 0.936 396 T CA -0.322 61.910 62.100 0.221 0.000 1.060 396 T CB 0.456 69.426 68.868 0.169 0.000 0.904 396 T HN 0.455 nan 8.240 nan 0.000 0.500 397 I N 2.605 123.360 120.570 0.308 0.000 2.681 397 I HA 0.158 4.328 4.170 0.000 0.000 0.247 397 I C 0.716 177.061 176.117 0.380 0.000 1.091 397 I CA 0.753 62.298 61.300 0.409 0.000 1.442 397 I CB -0.084 38.199 38.000 0.471 0.000 1.219 397 I HN 0.296 nan 8.210 nan 0.000 0.451 398 V N 2.712 122.814 119.914 0.313 0.000 2.680 398 V HA 0.367 4.487 4.120 0.000 0.000 0.309 398 V C 0.015 176.203 176.094 0.157 0.000 1.052 398 V CA -0.743 61.697 62.300 0.234 0.000 0.908 398 V CB 3.058 35.037 31.823 0.260 0.000 1.001 398 V HN 0.078 nan 8.190 nan 0.000 0.431 399 L N 2.776 124.050 121.223 0.086 0.000 2.436 399 L HA 0.293 4.633 4.340 0.000 0.000 0.265 399 L C 1.394 178.271 176.870 0.011 0.000 1.168 399 L CA 0.234 55.096 54.840 0.037 0.000 0.815 399 L CB 1.080 43.137 42.059 -0.002 0.000 1.109 399 L HN 0.879 nan 8.230 nan 0.000 0.462 400 N N 0.583 119.278 118.700 -0.008 0.000 2.396 400 N HA -0.130 4.610 4.740 0.000 0.000 0.180 400 N C 1.170 176.615 175.510 -0.108 0.000 1.028 400 N CA 1.330 54.359 53.050 -0.036 0.000 0.893 400 N CB 0.200 38.669 38.487 -0.029 0.000 0.967 400 N HN 0.700 nan 8.380 nan 0.000 0.440 401 T N -2.895 111.588 114.554 -0.118 0.000 3.380 401 T HA 0.159 4.509 4.350 0.000 0.000 0.250 401 T C -0.192 174.357 174.700 -0.252 0.000 1.082 401 T CA -0.231 61.754 62.100 -0.191 0.000 0.968 401 T CB -0.095 68.690 68.868 -0.138 0.000 1.027 401 T HN -0.059 nan 8.240 nan 0.000 0.575 402 D N -0.245 120.023 120.400 -0.220 0.000 2.581 402 D HA 0.352 4.992 4.640 0.000 0.000 0.232 402 D C -0.995 175.237 176.300 -0.112 0.000 1.143 402 D CA -0.718 53.164 54.000 -0.196 0.000 0.881 402 D CB 1.670 42.447 40.800 -0.037 0.000 1.500 402 D HN 0.335 nan 8.370 nan 0.000 0.458 403 W N 0.915 122.249 121.300 0.057 0.000 2.313 403 W HA 0.324 4.984 4.660 0.000 0.000 0.328 403 W C 1.189 177.767 176.519 0.099 0.000 1.197 403 W CA -0.325 57.059 57.345 0.066 0.000 1.235 403 W CB 1.041 30.529 29.460 0.045 0.000 1.158 403 W HN 0.275 nan 8.180 nan 0.000 0.578 404 S N 0.946 116.886 115.700 0.400 0.000 3.565 404 S HA 0.977 5.447 4.470 0.000 0.000 0.242 404 S C 0.100 174.852 174.600 0.252 0.000 1.023 404 S CA -0.176 58.204 58.200 0.298 0.000 1.300 404 S CB 1.441 64.841 63.200 0.334 0.000 1.198 404 S HN 0.858 nan 8.310 nan 0.000 0.697 405 G N -0.568 108.379 108.800 0.245 0.000 2.600 405 G HA2 0.309 4.269 3.960 0.000 0.000 0.103 405 G HA3 0.309 4.269 3.960 0.000 0.000 0.103 405 G C -1.844 173.268 174.900 0.353 0.000 1.090 405 G CA -0.705 44.543 45.100 0.247 0.000 1.090 405 G HN 0.505 nan 8.290 nan 0.000 0.500 406 Y N 2.138 122.509 120.300 0.118 0.000 2.425 406 Y HA 0.571 5.121 4.550 0.000 0.000 0.331 406 Y C 1.198 177.106 175.900 0.013 0.000 1.157 406 Y CA -0.644 57.522 58.100 0.111 0.000 1.372 406 Y CB 1.220 39.782 38.460 0.170 0.000 1.253 406 Y HN 0.658 nan 8.280 nan 0.000 0.536 407 S N 1.265 116.940 115.700 -0.042 0.000 2.638 407 S HA 0.995 5.465 4.470 0.000 0.000 0.302 407 S C -0.278 174.052 174.600 -0.450 0.000 1.096 407 S CA -0.456 57.562 58.200 -0.303 0.000 0.953 407 S CB 2.402 65.589 63.200 -0.023 0.000 1.107 407 S HN 0.948 nan 8.310 nan 0.000 0.503 408 G N 0.366 108.626 108.800 -0.899 0.000 2.703 408 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 408 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 408 G C -0.845 173.824 174.900 -0.385 0.000 1.451 408 G CA -0.492 44.344 45.100 -0.441 0.000 0.869 408 G HN 1.213 nan 8.290 nan 0.000 0.516 409 S N -0.598 115.015 115.700 -0.144 0.000 2.610 409 S HA 0.870 5.340 4.470 0.000 0.000 0.273 409 S C -0.460 174.273 174.600 0.221 0.000 1.274 409 S CA -0.467 57.691 58.200 -0.071 0.000 1.023 409 S CB 1.074 64.258 63.200 -0.027 0.000 0.962 409 S HN 1.783 nan 8.310 nan 0.000 0.523 410 F N -0.781 119.202 119.950 0.054 0.000 2.693 410 F HA 0.759 5.286 4.527 0.000 0.000 0.309 410 F C -0.922 174.896 175.800 0.030 0.000 1.129 410 F CA -1.187 56.847 58.000 0.057 0.000 0.948 410 F CB 0.898 39.935 39.000 0.062 0.000 1.315 410 F HN 0.606 nan 8.300 nan 0.000 0.447 411 M N -0.150 119.490 119.600 0.066 0.000 2.514 411 M HA 0.231 4.711 4.480 0.000 0.000 0.333 411 M C -0.467 175.914 176.300 0.134 0.000 1.663 411 M CA -0.417 54.835 55.300 -0.080 0.000 1.388 411 M CB 0.559 33.097 32.600 -0.103 0.000 2.264 411 M HN 0.779 nan 8.290 nan 0.000 0.796 412 W N 1.153 122.523 121.300 0.116 0.000 5.240 412 W HA -0.224 4.436 4.660 0.000 0.000 0.331 412 W C 0.176 176.743 176.519 0.081 0.000 1.146 412 W CA 0.661 58.058 57.345 0.087 0.000 0.877 412 W CB -2.049 27.432 29.460 0.036 0.000 2.193 412 W HN 0.617 nan 8.180 nan 0.000 1.646 413 A N 0.466 123.437 122.820 0.252 0.000 2.304 413 A HA 0.407 4.727 4.320 0.000 0.000 0.271 413 A C 0.470 178.123 177.584 0.114 0.000 1.091 413 A CA -0.240 51.903 52.037 0.176 0.000 0.812 413 A CB 0.437 19.530 19.000 0.155 0.000 1.056 413 A HN 0.224 nan 8.150 nan 0.000 0.489 414 E N -0.217 120.031 120.200 0.079 0.000 2.313 414 E HA 0.498 4.848 4.350 0.000 0.000 0.276 414 E C 0.380 176.986 176.600 0.009 0.000 1.031 414 E CA 0.636 57.062 56.400 0.044 0.000 0.857 414 E CB 1.096 30.819 29.700 0.038 0.000 1.040 414 E HN 1.081 nan 8.360 nan 0.000 0.408 415 G N 1.854 110.643 108.800 -0.018 0.000 2.369 415 G HA2 -0.123 3.837 3.960 0.000 0.000 0.293 415 G HA3 -0.123 3.837 3.960 0.000 0.000 0.293 415 G C 0.073 174.922 174.900 -0.085 0.000 1.301 415 G CA -0.714 44.359 45.100 -0.045 0.000 0.913 415 G HN 0.400 nan 8.290 nan 0.000 0.540 416 E N -1.131 119.017 120.200 -0.087 0.000 2.150 416 E HA 0.030 4.380 4.350 0.000 0.000 0.193 416 E C 1.475 177.971 176.600 -0.172 0.000 0.985 416 E CA 1.815 58.153 56.400 -0.104 0.000 0.814 416 E CB -0.369 29.285 29.700 -0.077 0.000 0.752 416 E HN 1.031 nan 8.360 nan 0.000 0.466 417 c N -2.251 116.230 118.600 -0.200 0.000 3.316 417 c HA 0.572 5.142 4.570 0.000 0.000 0.360 417 c C -0.820 173.108 174.090 -0.270 0.000 1.560 417 c CA -1.429 54.722 56.329 -0.296 0.000 1.229 417 c CB 0.139 42.557 42.510 -0.153 0.000 1.823 417 c HN 0.067 nan 8.230 nan 0.000 0.440 418 Y N 0.930 121.213 120.300 -0.028 0.000 2.365 418 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 418 Y C 0.968 176.819 175.900 -0.082 0.000 1.016 418 Y CA 0.009 58.087 58.100 -0.037 0.000 1.196 418 Y CB 0.334 38.798 38.460 0.007 0.000 1.167 418 Y HN 0.637 nan 8.280 nan 0.000 0.509 419 R N 2.583 123.130 120.500 0.078 0.000 2.248 419 R HA 0.606 4.946 4.340 0.000 0.000 0.328 419 R C -0.373 175.830 176.300 -0.161 0.000 1.067 419 R CA -0.271 55.788 56.100 -0.069 0.000 0.924 419 R CB 0.232 30.497 30.300 -0.058 0.000 1.013 419 R HN 0.805 nan 8.270 nan 0.000 0.454 420 A N 3.673 126.325 122.820 -0.280 0.000 2.340 420 A HA 0.536 4.856 4.320 0.000 0.000 0.268 420 A C -0.615 176.706 177.584 -0.439 0.000 1.100 420 A CA -0.451 51.307 52.037 -0.465 0.000 0.803 420 A CB 0.500 18.981 19.000 -0.865 0.000 1.043 420 A HN 0.880 nan 8.150 nan 0.000 0.488 421 c N -0.097 118.179 118.600 -0.540 0.000 3.288 421 c HA 0.855 5.425 4.570 0.000 0.000 0.318 421 c C -0.805 172.914 174.090 -0.617 0.000 1.356 421 c CA -0.698 55.201 56.329 -0.716 0.000 1.359 421 c CB 0.894 42.535 42.510 -1.449 0.000 1.688 421 c HN 1.091 nan 8.230 nan 0.000 0.467 422 F N -0.515 119.058 119.950 -0.629 0.000 2.923 422 F HA 0.891 5.418 4.527 0.000 0.000 0.323 422 F C -1.279 174.495 175.800 -0.043 0.000 1.189 422 F CA -1.241 56.433 58.000 -0.544 0.000 0.930 422 F CB 0.814 39.050 39.000 -1.274 0.000 1.414 422 F HN 0.750 nan 8.300 nan 0.000 0.496 423 Y N -0.815 119.544 120.300 0.098 0.000 2.609 423 Y HA 0.875 5.425 4.550 0.000 0.000 0.342 423 Y C -2.124 173.820 175.900 0.073 0.000 1.058 423 Y CA -2.130 55.987 58.100 0.027 0.000 1.055 423 Y CB 1.744 40.189 38.460 -0.025 0.000 1.292 423 Y HN 0.592 nan 8.280 nan 0.000 0.476 424 V N 2.092 122.131 119.914 0.209 0.000 2.488 424 V HA 0.261 4.381 4.120 0.000 0.000 0.293 424 V C -0.436 175.767 176.094 0.182 0.000 1.027 424 V CA -0.983 61.321 62.300 0.006 0.000 0.862 424 V CB 1.257 32.972 31.823 -0.180 0.000 1.008 424 V HN 0.902 nan 8.190 nan 0.000 0.428 425 E N 5.149 125.510 120.200 0.269 0.000 2.414 425 E HA 0.280 4.630 4.350 0.000 0.000 0.263 425 E C -1.195 175.503 176.600 0.163 0.000 1.000 425 E CA -0.269 56.268 56.400 0.227 0.000 0.914 425 E CB 0.783 30.649 29.700 0.277 0.000 0.948 425 E HN 0.666 nan 8.360 nan 0.000 0.444 426 L N 6.812 128.119 121.223 0.139 0.000 2.337 426 L HA 0.372 4.712 4.340 0.000 0.000 0.269 426 L C -0.359 176.579 176.870 0.114 0.000 1.018 426 L CA -0.664 54.268 54.840 0.153 0.000 0.876 426 L CB 0.745 42.904 42.059 0.166 0.000 1.236 426 L HN 0.542 nan 8.230 nan 0.000 0.436 427 I N 3.523 124.135 120.570 0.070 0.000 2.379 427 I HA 0.248 4.418 4.170 0.000 0.000 0.290 427 I C 0.322 176.374 176.117 -0.108 0.000 1.063 427 I CA -0.077 61.207 61.300 -0.027 0.000 1.351 427 I CB 0.199 38.136 38.000 -0.105 0.000 1.410 427 I HN 0.494 nan 8.210 nan 0.000 0.505 428 R N 4.993 125.478 120.500 -0.025 0.000 2.562 428 R HA 0.767 5.107 4.340 0.000 0.000 0.298 428 R C 0.166 176.407 176.300 -0.098 0.000 0.961 428 R CA -0.461 55.619 56.100 -0.033 0.000 0.881 428 R CB 2.163 32.576 30.300 0.188 0.000 1.159 428 R HN 0.953 nan 8.270 nan 0.000 0.450 429 G N 2.073 110.625 108.800 -0.413 0.000 2.297 429 G HA2 -0.142 3.818 3.960 0.000 0.000 0.209 429 G HA3 -0.142 3.818 3.960 0.000 0.000 0.209 429 G C -1.061 173.558 174.900 -0.468 0.000 1.267 429 G CA -0.946 43.807 45.100 -0.578 0.000 1.127 429 G HN 0.443 nan 8.290 nan 0.000 0.498 430 R N 1.247 121.520 120.500 -0.379 0.000 2.531 430 R HA 0.396 4.736 4.340 0.000 0.000 0.273 430 R C -1.198 174.937 176.300 -0.274 0.000 1.070 430 R CA -0.923 54.982 56.100 -0.324 0.000 1.112 430 R CB 1.463 31.600 30.300 -0.272 0.000 1.049 430 R HN 0.392 nan 8.270 nan 0.000 0.508 431 P HA -0.030 nan 4.420 nan 0.000 0.230 431 P C 0.352 177.496 177.300 -0.260 0.000 1.168 431 P CA 0.835 63.789 63.100 -0.243 0.000 0.793 431 P CB 0.405 31.997 31.700 -0.180 0.000 0.851 432 K N 0.550 120.754 120.400 -0.326 0.000 2.155 432 K HA -0.008 4.312 4.320 0.000 0.000 0.203 432 K C 0.804 177.284 176.600 -0.200 0.000 1.052 432 K CA 0.894 57.017 56.287 -0.273 0.000 0.948 432 K CB 0.034 32.242 32.500 -0.487 0.000 0.728 432 K HN 0.393 nan 8.250 nan 0.000 0.448 433 E N 2.116 122.135 120.200 -0.303 0.000 3.170 433 E HA -0.000 4.350 4.350 0.000 0.000 0.212 433 E C -0.314 176.070 176.600 -0.361 0.000 1.143 433 E CA -0.146 56.101 56.400 -0.255 0.000 1.139 433 E CB 0.478 30.018 29.700 -0.268 0.000 1.346 433 E HN 0.197 nan 8.360 nan 0.000 0.432 434 D N 0.800 121.002 120.400 -0.329 0.000 2.319 434 D HA -0.082 4.558 4.640 0.000 0.000 0.230 434 D C 1.153 177.155 176.300 -0.496 0.000 1.094 434 D CA -0.009 53.734 54.000 -0.430 0.000 0.856 434 D CB 0.223 40.801 40.800 -0.371 0.000 0.915 434 D HN 0.090 nan 8.370 nan 0.000 0.517 435 K N 0.074 120.249 120.400 -0.376 0.000 2.360 435 K HA -0.028 4.292 4.320 0.000 0.000 0.201 435 K C 0.765 177.166 176.600 -0.332 0.000 1.046 435 K CA 0.533 56.637 56.287 -0.305 0.000 0.945 435 K CB 0.243 32.633 32.500 -0.183 0.000 0.750 435 K HN 0.250 nan 8.250 nan 0.000 0.464 436 V N -3.998 115.626 119.914 -0.483 0.000 3.046 436 V HA 0.348 4.468 4.120 0.000 0.000 0.316 436 V C -0.381 175.386 176.094 -0.545 0.000 1.104 436 V CA -1.011 60.997 62.300 -0.488 0.000 1.006 436 V CB 1.183 32.451 31.823 -0.924 0.000 1.058 436 V HN 0.155 nan 8.190 nan 0.000 0.440 437 W N 0.682 121.800 121.300 -0.304 0.000 3.127 437 W HA 0.407 5.067 4.660 0.000 0.000 0.344 437 W C 0.643 177.105 176.519 -0.095 0.000 1.151 437 W CA -0.702 56.541 57.345 -0.169 0.000 1.765 437 W CB 0.221 29.648 29.460 -0.054 0.000 1.085 437 W HN 0.783 nan 8.180 nan 0.000 0.596 438 W N 0.256 121.600 121.300 0.074 0.000 2.415 438 W HA 0.723 5.383 4.660 0.000 0.000 0.355 438 W C -0.724 175.747 176.519 -0.079 0.000 1.161 438 W CA -0.898 56.446 57.345 -0.002 0.000 1.315 438 W CB 0.226 29.668 29.460 -0.030 0.000 1.261 438 W HN -0.459 nan 8.180 nan 0.000 0.636 439 T N 1.910 116.656 114.554 0.319 0.000 2.864 439 T HA 0.285 4.635 4.350 0.000 0.000 0.299 439 T C -0.331 174.514 174.700 0.241 0.000 1.011 439 T CA -0.248 61.984 62.100 0.219 0.000 0.975 439 T CB 1.600 70.477 68.868 0.015 0.000 0.962 439 T HN 0.505 nan 8.240 nan 0.000 0.448 440 S N 3.219 119.105 115.700 0.311 0.000 2.855 440 S HA 0.862 5.332 4.470 0.000 0.000 0.308 440 S C -0.884 173.756 174.600 0.067 0.000 1.077 440 S CA -0.671 57.559 58.200 0.049 0.000 0.896 440 S CB 1.090 64.165 63.200 -0.208 0.000 1.339 440 S HN 0.964 nan 8.310 nan 0.000 0.602 441 N N -0.940 117.773 118.700 0.021 0.000 3.046 441 N HA 0.468 5.208 4.740 0.000 0.000 0.243 441 N C -1.230 174.309 175.510 0.049 0.000 1.452 441 N CA -0.779 52.300 53.050 0.049 0.000 0.882 441 N CB 1.397 39.910 38.487 0.043 0.000 1.425 441 N HN 0.529 nan 8.380 nan 0.000 0.517 442 S N -0.418 115.333 115.700 0.086 0.000 2.786 442 S HA 0.771 5.241 4.470 0.000 0.000 0.307 442 S C -1.080 173.586 174.600 0.110 0.000 1.121 442 S CA -0.785 57.479 58.200 0.107 0.000 0.975 442 S CB 0.545 63.819 63.200 0.124 0.000 1.220 442 S HN 0.478 nan 8.310 nan 0.000 0.550 443 I N 1.168 121.809 120.570 0.118 0.000 2.686 443 I HA 0.517 4.687 4.170 0.000 0.000 0.295 443 I C -1.366 174.791 176.117 0.066 0.000 1.114 443 I CA -0.811 60.506 61.300 0.028 0.000 1.038 443 I CB 2.340 40.205 38.000 -0.225 0.000 1.238 443 I HN 0.342 nan 8.210 nan 0.000 0.420 444 V N 3.289 123.231 119.914 0.047 0.000 2.656 444 V HA 0.589 4.709 4.120 0.000 0.000 0.307 444 V C -0.353 175.724 176.094 -0.028 0.000 1.051 444 V CA -0.491 61.826 62.300 0.029 0.000 0.893 444 V CB 1.869 33.720 31.823 0.046 0.000 0.999 444 V HN 0.740 nan 8.190 nan 0.000 0.426 445 S N 3.493 119.163 115.700 -0.051 0.000 2.542 445 S HA 0.887 5.357 4.470 0.000 0.000 0.293 445 S C -0.770 173.685 174.600 -0.240 0.000 1.089 445 S CA -0.540 57.631 58.200 -0.048 0.000 0.961 445 S CB 1.769 65.158 63.200 0.314 0.000 1.062 445 S HN 0.698 nan 8.310 nan 0.000 0.483 446 M N 1.719 120.992 119.600 -0.545 0.000 2.484 446 M HA 0.562 5.042 4.480 0.000 0.000 0.289 446 M C -1.275 174.674 176.300 -0.584 0.000 1.206 446 M CA -0.062 54.889 55.300 -0.583 0.000 0.892 446 M CB 1.829 33.989 32.600 -0.735 0.000 1.712 446 M HN 0.740 nan 8.290 nan 0.000 0.462 447 c N -0.237 118.034 118.600 -0.548 0.000 3.017 447 c HA 0.925 5.495 4.570 0.000 0.000 0.380 447 c C -0.393 173.585 174.090 -0.188 0.000 1.583 447 c CA -0.541 55.536 56.329 -0.420 0.000 1.616 447 c CB 2.277 44.556 42.510 -0.386 0.000 2.145 447 c HN 0.857 nan 8.230 nan 0.000 0.466 448 S N 0.457 116.005 115.700 -0.254 0.000 2.472 448 S HA 0.639 5.109 4.470 0.000 0.000 0.303 448 S C -0.744 173.668 174.600 -0.314 0.000 1.099 448 S CA -0.266 57.572 58.200 -0.603 0.000 1.077 448 S CB 1.549 64.168 63.200 -0.968 0.000 1.031 448 S HN 0.742 nan 8.310 nan 0.000 0.487 449 S N 1.175 116.651 115.700 -0.373 0.000 2.509 449 S HA 0.497 4.967 4.470 0.000 0.000 0.297 449 S C 1.326 175.711 174.600 -0.358 0.000 1.118 449 S CA -0.162 57.887 58.200 -0.252 0.000 1.074 449 S CB 1.073 64.186 63.200 -0.146 0.000 1.038 449 S HN 0.958 nan 8.310 nan 0.000 0.498 450 T N 0.933 115.315 114.554 -0.287 0.000 2.985 450 T HA 0.105 4.455 4.350 0.000 0.000 0.266 450 T C 0.643 175.106 174.700 -0.394 0.000 1.076 450 T CA 0.343 62.262 62.100 -0.302 0.000 1.135 450 T CB -0.244 68.505 68.868 -0.197 0.000 0.890 450 T HN 0.536 nan 8.240 nan 0.000 0.480 451 E N 1.088 121.099 120.200 -0.314 0.000 2.470 451 E HA 0.213 4.563 4.350 0.000 0.000 0.258 451 E C -0.917 175.384 176.600 -0.499 0.000 1.295 451 E CA -0.076 56.160 56.400 -0.274 0.000 1.032 451 E CB 0.124 29.755 29.700 -0.116 0.000 0.980 451 E HN 0.427 nan 8.360 nan 0.000 0.500 452 F N 0.806 120.766 119.950 0.017 0.000 2.325 452 F HA 0.286 4.813 4.527 0.000 0.000 0.369 452 F C 0.082 175.915 175.800 0.054 0.000 1.095 452 F CA -0.363 57.664 58.000 0.045 0.000 1.082 452 F CB 0.422 39.457 39.000 0.059 0.000 1.289 452 F HN -0.004 nan 8.300 nan 0.000 0.462 453 L N 2.459 123.784 121.223 0.171 0.000 2.343 453 L HA 0.643 4.983 4.340 0.000 0.000 0.275 453 L C 1.022 178.021 176.870 0.214 0.000 1.056 453 L CA -0.928 54.011 54.840 0.165 0.000 0.804 453 L CB 1.018 43.160 42.059 0.137 0.000 1.203 453 L HN 0.630 nan 8.230 nan 0.000 0.440 454 G N 1.063 109.971 108.800 0.180 0.000 2.636 454 G HA2 0.307 4.267 3.960 0.000 0.000 0.246 454 G HA3 0.307 4.267 3.960 0.000 0.000 0.246 454 G C -0.590 174.447 174.900 0.228 0.000 1.216 454 G CA -0.412 44.794 45.100 0.175 0.000 0.854 454 G HN 0.716 nan 8.290 nan 0.000 0.572 455 Q N -1.101 118.843 119.800 0.240 0.000 2.257 455 Q HA 0.596 4.936 4.340 0.000 0.000 0.262 455 Q C -1.519 174.702 176.000 0.369 0.000 0.997 455 Q CA -1.015 54.986 55.803 0.330 0.000 0.873 455 Q CB 2.289 31.218 28.738 0.318 0.000 1.312 455 Q HN 0.489 nan 8.270 nan 0.000 0.450 456 W N 2.313 123.756 121.300 0.238 0.000 3.107 456 W HA 0.276 4.937 4.660 0.000 0.000 0.331 456 W C -1.519 174.974 176.519 -0.044 0.000 1.204 456 W CA -1.098 56.246 57.345 -0.002 0.000 1.184 456 W CB 1.824 31.153 29.460 -0.218 0.000 1.421 456 W HN 0.878 nan 8.180 nan 0.000 0.544 457 D N 0.835 121.154 120.400 -0.136 0.000 2.264 457 D HA 0.215 4.855 4.640 0.000 0.000 0.249 457 D C -1.055 174.780 176.300 -0.775 0.000 1.070 457 D CA -0.064 53.795 54.000 -0.235 0.000 0.912 457 D CB 1.118 41.846 40.800 -0.120 0.000 1.193 457 D HN 0.335 nan 8.370 nan 0.000 0.427 458 W N 1.585 122.817 121.300 -0.113 0.000 2.492 458 W HA 0.300 4.960 4.660 0.000 0.000 0.287 458 W C -2.286 174.205 176.519 -0.047 0.000 1.008 458 W CA -1.814 55.454 57.345 -0.128 0.000 1.557 458 W CB 1.156 30.597 29.460 -0.031 0.000 1.419 458 W HN 0.144 nan 8.180 nan 0.000 0.408 459 P HA -0.013 nan 4.420 nan 0.000 0.271 459 P C 0.807 178.171 177.300 0.107 0.000 1.216 459 P CA 0.237 63.368 63.100 0.051 0.000 0.776 459 P CB 1.474 33.157 31.700 -0.029 0.000 0.881 460 D N 3.014 123.498 120.400 0.140 0.000 2.127 460 D HA -0.188 4.452 4.640 0.000 0.000 0.190 460 D C 1.442 177.821 176.300 0.131 0.000 1.000 460 D CA 2.896 56.987 54.000 0.152 0.000 0.839 460 D CB -0.503 40.402 40.800 0.175 0.000 0.955 460 D HN 0.610 nan 8.370 nan 0.000 0.446 461 G N -1.071 107.800 108.800 0.118 0.000 2.218 461 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 461 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 461 G C 0.397 175.374 174.900 0.128 0.000 0.994 461 G CA 0.436 45.595 45.100 0.099 0.000 0.637 461 G HN 0.803 nan 8.290 nan 0.000 0.505 462 A N 0.493 123.417 122.820 0.174 0.000 2.304 462 A HA 0.662 4.982 4.320 0.000 0.000 0.271 462 A C 0.380 178.065 177.584 0.168 0.000 1.091 462 A CA -0.070 52.108 52.037 0.236 0.000 0.812 462 A CB 0.455 19.675 19.000 0.367 0.000 1.056 462 A HN 0.275 nan 8.150 nan 0.000 0.489 463 K N 2.581 123.048 120.400 0.112 0.000 2.292 463 K HA 0.251 4.571 4.320 0.000 0.000 0.270 463 K C 0.103 176.753 176.600 0.082 0.000 1.062 463 K CA -0.653 55.579 56.287 -0.092 0.000 0.916 463 K CB 1.224 33.376 32.500 -0.581 0.000 1.166 463 K HN 0.570 nan 8.250 nan 0.000 0.458 464 I N 2.017 122.647 120.570 0.100 0.000 2.908 464 I HA -0.199 3.971 4.170 0.000 0.000 0.271 464 I C 1.338 177.563 176.117 0.180 0.000 1.275 464 I CA 1.466 62.840 61.300 0.123 0.000 1.446 464 I CB -0.349 37.622 38.000 -0.048 0.000 1.092 464 I HN 0.610 nan 8.210 nan 0.000 0.482 465 E N -0.845 119.392 120.200 0.062 0.000 2.474 465 E HA -0.085 4.265 4.350 0.000 0.000 0.194 465 E C 0.736 177.434 176.600 0.164 0.000 1.041 465 E CA 0.181 56.617 56.400 0.061 0.000 0.874 465 E CB 0.286 29.969 29.700 -0.028 0.000 0.914 465 E HN 0.446 nan 8.360 nan 0.000 0.498 466 Y N -1.380 119.031 120.300 0.185 0.000 2.493 466 Y HA 0.135 4.685 4.550 0.000 0.000 0.275 466 Y C 0.777 176.594 175.900 -0.137 0.000 1.183 466 Y CA -0.265 57.822 58.100 -0.023 0.000 1.258 466 Y CB -0.154 38.196 38.460 -0.183 0.000 1.108 466 Y HN 0.011 nan 8.280 nan 0.000 0.521 467 F N -0.985 119.112 119.950 0.246 0.000 2.678 467 F HA 0.282 4.809 4.527 0.000 0.000 0.305 467 F C 0.529 176.438 175.800 0.182 0.000 1.090 467 F CA -0.228 57.914 58.000 0.236 0.000 1.272 467 F CB 0.178 39.375 39.000 0.328 0.000 1.060 467 F HN -0.185 nan 8.300 nan 0.000 0.576 468 L N 0.000 121.396 121.223 0.288 0.000 2.949 468 L HA 0.000 4.340 4.340 0.000 0.000 0.249 468 L CA 0.000 54.955 54.840 0.191 0.000 0.813 468 L CB 0.000 42.146 42.059 0.145 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502