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 1xgi_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPXXXXXX XXXXXXXXXX AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.475 177.584 -0.182 0.000 1.274 4 A CA 0.000 51.965 52.037 -0.121 0.000 0.836 4 A CB 0.000 18.904 19.000 -0.161 0.000 0.831 5 P HA 0.165 nan 4.420 nan 0.000 0.265 5 P C 0.760 177.954 177.300 -0.177 0.000 1.187 5 P CA 0.034 62.984 63.100 -0.249 0.000 0.766 5 P CB 0.555 32.024 31.700 -0.385 0.000 0.820 6 Q N 1.521 121.259 119.800 -0.104 0.000 2.170 6 Q HA -0.258 4.070 4.340 -0.019 0.000 0.203 6 Q C 1.929 177.887 176.000 -0.071 0.000 0.976 6 Q CA 1.356 57.126 55.803 -0.056 0.000 0.858 6 Q CB -0.022 28.696 28.738 -0.033 0.000 0.907 6 Q HN 0.502 nan 8.270 nan 0.000 0.433 7 Q N 0.130 119.857 119.800 -0.120 0.000 2.061 7 Q HA -0.198 4.130 4.340 -0.019 0.000 0.204 7 Q C 1.972 177.883 176.000 -0.147 0.000 0.984 7 Q CA 1.665 57.392 55.803 -0.127 0.000 0.846 7 Q CB -0.074 28.565 28.738 -0.165 0.000 0.902 7 Q HN 0.507 nan 8.270 nan 0.000 0.421 8 I N 0.891 121.327 120.570 -0.225 0.000 2.202 8 I HA -0.278 3.880 4.170 -0.019 0.000 0.242 8 I C 2.549 178.613 176.117 -0.089 0.000 1.091 8 I CA 1.027 62.207 61.300 -0.200 0.000 1.368 8 I CB -0.654 37.156 38.000 -0.316 0.000 1.058 8 I HN 0.386 nan 8.210 nan 0.000 0.410 9 N N 1.220 119.933 118.700 0.022 0.000 2.061 9 N HA -0.249 4.480 4.740 -0.019 0.000 0.193 9 N C 1.411 177.005 175.510 0.140 0.000 1.030 9 N CA 2.188 55.356 53.050 0.196 0.000 0.856 9 N CB -0.128 38.492 38.487 0.222 0.000 1.023 9 N HN 0.262 nan 8.380 nan 0.000 0.424 10 D N 0.827 121.263 120.400 0.059 0.000 2.078 10 D HA -0.129 4.500 4.640 -0.019 0.000 0.193 10 D C 1.984 178.294 176.300 0.017 0.000 0.990 10 D CA 0.600 54.632 54.000 0.053 0.000 0.827 10 D CB -0.543 40.267 40.800 0.016 0.000 0.975 10 D HN 0.312 nan 8.370 nan 0.000 0.451 11 I N 0.578 121.124 120.570 -0.039 0.000 2.208 11 I HA -0.232 3.926 4.170 -0.019 0.000 0.245 11 I C 2.127 178.188 176.117 -0.092 0.000 1.097 11 I CA 0.995 62.261 61.300 -0.056 0.000 1.363 11 I CB -0.125 37.834 38.000 -0.070 0.000 1.051 11 I HN -0.165 nan 8.210 nan 0.000 0.413 12 V N 0.575 120.369 119.914 -0.199 0.000 2.261 12 V HA -0.314 3.795 4.120 -0.019 0.000 0.246 12 V C 2.571 178.533 176.094 -0.219 0.000 1.047 12 V CA 2.214 64.312 62.300 -0.337 0.000 1.015 12 V CB -1.083 30.201 31.823 -0.898 0.000 0.642 12 V HN 0.471 nan 8.190 nan 0.000 0.446 13 H N 0.388 119.443 119.070 -0.024 0.000 2.353 13 H HA -0.057 4.487 4.556 -0.019 0.000 0.300 13 H C 2.545 177.901 175.328 0.047 0.000 1.090 13 H CA 1.577 57.704 56.048 0.132 0.000 1.327 13 H CB -0.092 29.766 29.762 0.160 0.000 1.383 13 H HN 0.378 nan 8.280 nan 0.000 0.508 14 R N -0.276 120.295 120.500 0.119 0.000 2.148 14 R HA -0.057 4.272 4.340 -0.019 0.000 0.227 14 R C 1.984 178.288 176.300 0.008 0.000 1.103 14 R CA 1.351 57.486 56.100 0.058 0.000 0.983 14 R CB 0.023 30.346 30.300 0.038 0.000 0.874 14 R HN 0.222 nan 8.270 nan 0.000 0.451 15 T N 0.764 115.303 114.554 -0.026 0.000 2.953 15 T HA 0.091 4.430 4.350 -0.019 0.000 0.247 15 T C 1.802 176.434 174.700 -0.113 0.000 1.029 15 T CA 0.420 62.490 62.100 -0.049 0.000 1.144 15 T CB 0.185 69.029 68.868 -0.039 0.000 0.870 15 T HN 0.001 nan 8.240 nan 0.000 0.446 16 I N 1.824 122.274 120.570 -0.201 0.000 2.406 16 I HA -0.051 4.108 4.170 -0.019 0.000 0.249 16 I C 2.554 178.388 176.117 -0.471 0.000 1.122 16 I CA 1.228 62.278 61.300 -0.417 0.000 1.431 16 I CB -1.804 35.721 38.000 -0.791 0.000 1.087 16 I HN 0.225 nan 8.210 nan 0.000 0.424 17 T N 2.243 116.617 114.554 -0.299 0.000 2.684 17 T HA -0.094 4.245 4.350 -0.019 0.000 0.267 17 T C -0.206 174.403 174.700 -0.153 0.000 1.036 17 T CA 1.753 63.733 62.100 -0.200 0.000 1.148 17 T CB -1.188 67.700 68.868 0.034 0.000 0.863 17 T HN 0.230 nan 8.240 nan 0.000 0.436 18 P HA -0.002 nan 4.420 nan 0.000 0.216 18 P C 1.652 178.886 177.300 -0.111 0.000 1.153 18 P CA 0.484 63.538 63.100 -0.077 0.000 0.848 18 P CB -0.159 31.513 31.700 -0.047 0.000 0.787 19 L N -0.407 120.725 121.223 -0.152 0.000 1.989 19 L HA -0.171 4.158 4.340 -0.019 0.000 0.211 19 L C 2.187 178.909 176.870 -0.247 0.000 1.071 19 L CA 1.889 56.618 54.840 -0.185 0.000 0.749 19 L CB -1.255 40.678 42.059 -0.210 0.000 0.890 19 L HN -0.134 nan 8.230 nan 0.000 0.431 20 I N -0.248 120.144 120.570 -0.297 0.000 2.264 20 I HA -0.286 3.872 4.170 -0.019 0.000 0.248 20 I C 2.876 178.893 176.117 -0.165 0.000 1.111 20 I CA 1.491 62.628 61.300 -0.271 0.000 1.382 20 I CB -0.912 36.907 38.000 -0.301 0.000 1.060 20 I HN 0.525 nan 8.210 nan 0.000 0.418 21 E N 0.684 120.807 120.200 -0.128 0.000 2.028 21 E HA -0.267 4.071 4.350 -0.019 0.000 0.191 21 E C 2.277 178.837 176.600 -0.067 0.000 0.988 21 E CA 1.828 58.183 56.400 -0.074 0.000 0.799 21 E CB -1.269 28.399 29.700 -0.052 0.000 0.755 21 E HN 0.606 nan 8.360 nan 0.000 0.447 22 Q N 0.035 119.792 119.800 -0.072 0.000 2.124 22 Q HA -0.169 4.160 4.340 -0.019 0.000 0.202 22 Q C 2.171 178.140 176.000 -0.052 0.000 0.977 22 Q CA 1.759 57.532 55.803 -0.051 0.000 0.850 22 Q CB -0.415 28.299 28.738 -0.041 0.000 0.901 22 Q HN 0.626 nan 8.270 nan 0.000 0.429 23 Q N -1.446 118.297 119.800 -0.094 0.000 2.360 23 Q HA 0.183 4.512 4.340 -0.019 0.000 0.202 23 Q C 0.827 176.782 176.000 -0.074 0.000 0.915 23 Q CA 1.042 56.793 55.803 -0.088 0.000 0.943 23 Q CB 0.235 28.846 28.738 -0.212 0.000 1.064 23 Q HN 0.883 nan 8.270 nan 0.000 0.511 24 K N 0.964 121.318 120.400 -0.077 0.000 3.148 24 K HA -0.190 4.119 4.320 -0.019 0.000 0.267 24 K C -0.021 176.545 176.600 -0.057 0.000 0.996 24 K CA 0.959 57.212 56.287 -0.056 0.000 0.737 24 K CB -2.912 29.568 32.500 -0.033 0.000 1.308 24 K HN 0.382 nan 8.250 nan 0.000 0.470 25 I N 0.086 120.601 120.570 -0.091 0.000 2.396 25 I HA 0.151 4.310 4.170 -0.019 0.000 0.289 25 I C -0.860 175.258 176.117 0.002 0.000 1.056 25 I CA -2.276 58.987 61.300 -0.062 0.000 1.365 25 I CB 1.718 39.621 38.000 -0.161 0.000 1.407 25 I HN 0.185 nan 8.210 nan 0.000 0.509 26 P HA -0.020 nan 4.420 nan 0.000 0.216 26 P C 0.360 177.772 177.300 0.187 0.000 1.153 26 P CA 0.524 63.649 63.100 0.042 0.000 0.848 26 P CB 0.285 31.913 31.700 -0.119 0.000 0.787 27 G N -1.489 107.460 108.800 0.248 0.000 2.733 27 G HA2 0.679 4.628 3.960 -0.019 0.000 0.297 27 G HA3 0.679 4.628 3.960 -0.019 0.000 0.297 27 G C -1.919 173.239 174.900 0.431 0.000 1.422 27 G CA -0.376 44.936 45.100 0.352 0.000 0.942 27 G HN 0.051 nan 8.290 nan 0.000 0.510 28 M N 0.933 120.819 119.600 0.476 0.000 2.520 28 M HA 0.736 5.205 4.480 -0.019 0.000 0.280 28 M C -1.542 175.073 176.300 0.525 0.000 1.232 28 M CA -0.627 54.917 55.300 0.407 0.000 0.892 28 M CB 2.342 35.071 32.600 0.215 0.000 1.728 28 M HN 1.089 nan 8.290 nan 0.000 0.475 29 A N 2.866 125.853 122.820 0.278 0.000 2.393 29 A HA 0.876 5.185 4.320 -0.019 0.000 0.306 29 A C -1.817 175.962 177.584 0.325 0.000 1.050 29 A CA -0.603 51.628 52.037 0.323 0.000 0.724 29 A CB 1.832 20.959 19.000 0.212 0.000 1.248 29 A HN 0.632 nan 8.150 nan 0.000 0.424 30 V N 0.511 120.709 119.914 0.473 0.000 2.841 30 V HA 0.850 4.958 4.120 -0.019 0.000 0.310 30 V C -0.039 176.348 176.094 0.490 0.000 1.090 30 V CA -0.181 62.389 62.300 0.450 0.000 0.930 30 V CB 1.962 34.087 31.823 0.503 0.000 1.014 30 V HN 1.571 nan 8.190 nan 0.000 0.425 31 A N 3.352 126.397 122.820 0.376 0.000 2.374 31 A HA 0.894 5.203 4.320 -0.019 0.000 0.305 31 A C -1.303 176.417 177.584 0.227 0.000 1.053 31 A CA -0.541 51.669 52.037 0.287 0.000 0.726 31 A CB 1.883 21.036 19.000 0.255 0.000 1.229 31 A HN 0.688 nan 8.150 nan 0.000 0.431 32 V N 3.121 123.175 119.914 0.233 0.000 2.495 32 V HA 0.419 4.527 4.120 -0.019 0.000 0.298 32 V C -0.888 175.309 176.094 0.173 0.000 1.031 32 V CA -0.342 62.088 62.300 0.216 0.000 0.871 32 V CB 1.478 33.464 31.823 0.272 0.000 0.988 32 V HN 0.719 nan 8.190 nan 0.000 0.432 33 I N 5.407 126.042 120.570 0.108 0.000 2.307 33 I HA 0.345 4.504 4.170 -0.019 0.000 0.289 33 I C -0.690 175.512 176.117 0.141 0.000 1.021 33 I CA -0.312 61.022 61.300 0.056 0.000 1.224 33 I CB 0.783 38.754 38.000 -0.048 0.000 1.376 33 I HN 0.603 nan 8.210 nan 0.000 0.470 34 Y N 5.655 126.016 120.300 0.102 0.000 2.328 34 Y HA 0.357 4.896 4.550 -0.019 0.000 0.333 34 Y C 0.411 176.353 175.900 0.071 0.000 0.958 34 Y CA -0.583 57.577 58.100 0.100 0.000 1.167 34 Y CB 0.812 39.373 38.460 0.168 0.000 1.151 34 Y HN 0.659 nan 8.280 nan 0.000 0.470 35 Q N 4.663 124.225 119.800 -0.397 0.000 2.453 35 Q HA -0.259 4.070 4.340 -0.019 0.000 0.294 35 Q C 1.036 176.959 176.000 -0.128 0.000 1.295 35 Q CA 1.109 56.733 55.803 -0.300 0.000 0.853 35 Q CB -1.561 26.985 28.738 -0.321 0.000 1.193 35 Q HN 1.362 nan 8.270 nan 0.000 0.461 36 G N -2.754 105.976 108.800 -0.117 0.000 2.179 36 G HA2 -0.347 3.602 3.960 -0.019 0.000 0.260 36 G HA3 -0.347 3.602 3.960 -0.019 0.000 0.260 36 G C 0.084 174.927 174.900 -0.095 0.000 0.977 36 G CA 0.824 45.861 45.100 -0.105 0.000 0.641 36 G HN 0.804 nan 8.290 nan 0.000 0.533 37 K N 1.005 121.359 120.400 -0.076 0.000 2.270 37 K HA 0.900 5.208 4.320 -0.019 0.000 0.255 37 K C -2.790 173.597 176.600 -0.355 0.000 0.936 37 K CA -1.396 54.771 56.287 -0.199 0.000 0.809 37 K CB 2.370 34.758 32.500 -0.187 0.000 1.131 37 K HN 0.260 nan 8.250 nan 0.000 0.427 38 P HA 0.512 nan 4.420 nan 0.000 0.290 38 P C -1.439 175.217 177.300 -1.073 0.000 1.275 38 P CA -0.480 62.244 63.100 -0.626 0.000 0.841 38 P CB 0.687 32.067 31.700 -0.534 0.000 1.042 39 Y N 0.983 120.968 120.300 -0.525 0.000 2.361 39 Y HA 0.423 4.962 4.550 -0.019 0.000 0.337 39 Y C 0.005 175.501 175.900 -0.674 0.000 0.965 39 Y CA -0.465 57.325 58.100 -0.516 0.000 1.091 39 Y CB 1.694 40.053 38.460 -0.169 0.000 1.182 39 Y HN 0.287 nan 8.280 nan 0.000 0.450 40 Y N 2.454 122.549 120.300 -0.343 0.000 2.457 40 Y HA 0.734 5.273 4.550 -0.019 0.000 0.333 40 Y C -0.880 174.515 175.900 -0.841 0.000 1.119 40 Y CA -1.297 56.600 58.100 -0.337 0.000 1.143 40 Y CB 1.453 39.816 38.460 -0.161 0.000 1.230 40 Y HN 0.378 nan 8.280 nan 0.000 0.469 41 F N -0.117 119.884 119.950 0.085 0.000 2.596 41 F HA 0.596 5.111 4.527 -0.020 0.000 0.311 41 F C -0.448 175.136 175.800 -0.360 0.000 1.116 41 F CA -0.946 56.887 58.000 -0.279 0.000 0.957 41 F CB 2.447 41.184 39.000 -0.439 0.000 1.250 41 F HN 0.420 nan 8.300 nan 0.000 0.444 42 T N -1.424 112.872 114.554 -0.431 0.000 2.909 42 T HA 0.673 5.011 4.350 -0.019 0.000 0.299 42 T C -1.641 172.867 174.700 -0.320 0.000 1.073 42 T CA -0.724 61.282 62.100 -0.157 0.000 0.999 42 T CB 1.909 70.795 68.868 0.030 0.000 1.098 42 T HN 0.620 nan 8.240 nan 0.000 0.477 43 W N 0.397 121.789 121.300 0.154 0.000 3.107 43 W HA 0.516 5.164 4.660 -0.020 0.000 0.331 43 W C 0.837 177.395 176.519 0.066 0.000 1.204 43 W CA -0.212 57.197 57.345 0.106 0.000 1.184 43 W CB 1.712 31.240 29.460 0.113 0.000 1.421 43 W HN 1.396 nan 8.180 nan 0.000 0.544 44 G N 1.280 110.208 108.800 0.214 0.000 2.552 44 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.265 44 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.265 44 G C -1.598 173.156 174.900 -0.244 0.000 1.234 44 G CA -0.105 45.026 45.100 0.052 0.000 0.944 44 G HN 0.499 nan 8.290 nan 0.000 0.568 45 Y N 0.140 120.531 120.300 0.152 0.000 2.377 45 Y HA 0.613 5.153 4.550 -0.017 0.000 0.339 45 Y C 1.298 177.304 175.900 0.178 0.000 1.011 45 Y CA 0.058 58.238 58.100 0.134 0.000 1.093 45 Y CB 2.017 40.518 38.460 0.069 0.000 1.201 45 Y HN 0.814 nan 8.280 nan 0.000 0.455 46 A N 0.836 123.823 122.820 0.278 0.000 2.044 46 A HA 0.043 4.351 4.320 -0.019 0.000 0.213 46 A C 0.095 177.894 177.584 0.357 0.000 1.169 46 A CA 0.997 53.166 52.037 0.221 0.000 0.724 46 A CB 0.184 19.238 19.000 0.090 0.000 0.840 46 A HN 0.643 nan 8.150 nan 0.000 0.463 47 D N -0.869 119.770 120.400 0.398 0.000 2.386 47 D HA 0.369 4.997 4.640 -0.019 0.000 0.247 47 D C 0.609 177.094 176.300 0.309 0.000 1.336 47 D CA -0.421 53.844 54.000 0.443 0.000 0.976 47 D CB 0.647 41.696 40.800 0.414 0.000 1.257 47 D HN 0.124 nan 8.370 nan 0.000 0.570 48 I N 2.117 122.808 120.570 0.203 0.000 2.127 48 I HA -0.260 3.899 4.170 -0.019 0.000 0.241 48 I C 2.458 178.513 176.117 -0.103 0.000 1.075 48 I CA 1.458 62.694 61.300 -0.106 0.000 1.334 48 I CB -0.071 37.749 38.000 -0.299 0.000 1.040 48 I HN 0.446 nan 8.210 nan 0.000 0.405 49 A N 0.494 123.296 122.820 -0.030 0.000 1.933 49 A HA -0.195 4.114 4.320 -0.019 0.000 0.218 49 A C 2.138 179.715 177.584 -0.013 0.000 1.175 49 A CA 1.594 53.601 52.037 -0.051 0.000 0.628 49 A CB -0.366 18.590 19.000 -0.074 0.000 0.814 49 A HN 0.378 nan 8.150 nan 0.000 0.444 50 K N -0.838 119.592 120.400 0.050 0.000 2.387 50 K HA 0.142 4.450 4.320 -0.019 0.000 0.198 50 K C -0.408 176.260 176.600 0.114 0.000 1.022 50 K CA 0.028 56.363 56.287 0.079 0.000 1.128 50 K CB 0.198 32.768 32.500 0.116 0.000 0.853 50 K HN 0.424 nan 8.250 nan 0.000 0.523 51 K N 1.438 121.907 120.400 0.115 0.000 3.035 51 K HA -0.183 4.126 4.320 -0.019 0.000 0.262 51 K C -0.688 176.145 176.600 0.389 0.000 1.024 51 K CA 0.573 57.006 56.287 0.244 0.000 0.748 51 K CB -0.984 31.614 32.500 0.163 0.000 1.247 51 K HN 0.179 nan 8.250 nan 0.000 0.482 52 Q N 0.493 120.494 119.800 0.334 0.000 2.279 52 Q HA 0.220 4.548 4.340 -0.019 0.000 0.256 52 Q C -2.043 174.063 176.000 0.177 0.000 0.937 52 Q CA -1.893 54.042 55.803 0.219 0.000 0.933 52 Q CB 0.844 29.690 28.738 0.180 0.000 1.189 52 Q HN 0.151 nan 8.270 nan 0.000 0.417 53 P HA 0.136 nan 4.420 nan 0.000 0.276 53 P C -0.286 177.005 177.300 -0.016 0.000 1.252 53 P CA -0.438 62.577 63.100 -0.142 0.000 0.802 53 P CB 0.968 32.578 31.700 -0.149 0.000 1.035 54 V N 1.799 121.720 119.914 0.011 0.000 2.583 54 V HA 0.303 4.411 4.120 -0.019 0.000 0.287 54 V C 1.123 177.270 176.094 0.088 0.000 1.051 54 V CA 0.553 62.930 62.300 0.128 0.000 1.010 54 V CB 0.579 32.578 31.823 0.293 0.000 0.988 54 V HN 0.886 nan 8.190 nan 0.000 0.478 55 T N 1.368 115.977 114.554 0.092 0.000 2.831 55 T HA 0.359 4.697 4.350 -0.019 0.000 0.287 55 T C 0.396 175.125 174.700 0.048 0.000 1.070 55 T CA -0.740 61.381 62.100 0.036 0.000 1.010 55 T CB 1.667 70.530 68.868 -0.008 0.000 1.264 55 T HN 0.417 nan 8.240 nan 0.000 0.532 56 Q N -0.426 119.346 119.800 -0.046 0.000 2.488 56 Q HA 0.005 4.334 4.340 -0.019 0.000 0.211 56 Q C 1.216 177.151 176.000 -0.110 0.000 0.967 56 Q CA 0.910 56.638 55.803 -0.125 0.000 0.926 56 Q CB -0.075 28.475 28.738 -0.314 0.000 0.992 56 Q HN 0.520 nan 8.270 nan 0.000 0.506 57 Q N -0.800 118.954 119.800 -0.077 0.000 2.282 57 Q HA 0.104 4.432 4.340 -0.019 0.000 0.206 57 Q C -0.141 175.846 176.000 -0.021 0.000 0.878 57 Q CA 0.258 55.999 55.803 -0.105 0.000 0.944 57 Q CB 1.040 29.693 28.738 -0.142 0.000 1.100 57 Q HN 0.055 nan 8.270 nan 0.000 0.509 58 T N 1.014 115.593 114.554 0.043 0.000 2.916 58 T HA 0.235 4.574 4.350 -0.019 0.000 0.303 58 T C -0.066 174.664 174.700 0.051 0.000 1.025 58 T CA 0.005 62.114 62.100 0.015 0.000 1.142 58 T CB 0.333 69.181 68.868 -0.033 0.000 0.947 58 T HN 0.138 nan 8.240 nan 0.000 0.544 59 L N 3.951 125.173 121.223 -0.001 0.000 2.276 59 L HA 0.501 4.829 4.340 -0.019 0.000 0.286 59 L C -0.637 176.245 176.870 0.020 0.000 1.061 59 L CA -0.518 54.364 54.840 0.070 0.000 0.807 59 L CB 0.471 42.539 42.059 0.015 0.000 1.177 59 L HN 0.551 nan 8.230 nan 0.000 0.429 60 F N 0.878 120.903 119.950 0.126 0.000 2.522 60 F HA 0.348 4.864 4.527 -0.018 0.000 0.324 60 F C 0.462 176.100 175.800 -0.269 0.000 1.077 60 F CA -0.829 57.204 58.000 0.054 0.000 0.944 60 F CB 1.528 40.678 39.000 0.251 0.000 1.175 60 F HN 0.385 nan 8.300 nan 0.000 0.468 61 E N 2.781 122.532 120.200 -0.748 0.000 2.290 61 E HA 0.147 4.485 4.350 -0.019 0.000 0.277 61 E C 0.442 176.985 176.600 -0.096 0.000 1.035 61 E CA -0.016 56.103 56.400 -0.469 0.000 0.873 61 E CB 0.792 30.082 29.700 -0.683 0.000 1.029 61 E HN 0.616 nan 8.360 nan 0.000 0.419 62 L N 2.945 124.192 121.223 0.040 0.000 2.492 62 L HA 0.089 4.418 4.340 -0.019 0.000 0.223 62 L C 1.415 178.394 176.870 0.182 0.000 1.132 62 L CA 0.373 55.299 54.840 0.144 0.000 0.850 62 L CB -0.793 41.360 42.059 0.157 0.000 0.966 62 L HN 0.900 nan 8.230 nan 0.000 0.454 63 G N 0.467 109.375 108.800 0.181 0.000 2.596 63 G HA2 -0.393 3.556 3.960 -0.019 0.000 0.295 63 G HA3 -0.393 3.556 3.960 -0.019 0.000 0.295 63 G C 0.870 175.925 174.900 0.257 0.000 1.240 63 G CA 0.384 45.623 45.100 0.232 0.000 0.985 63 G HN 0.201 nan 8.290 nan 0.000 0.555 64 S N -0.264 115.586 115.700 0.250 0.000 2.469 64 S HA -0.005 4.453 4.470 -0.019 0.000 0.238 64 S C 2.399 177.128 174.600 0.216 0.000 0.998 64 S CA 1.380 59.740 58.200 0.266 0.000 0.957 64 S CB -0.151 63.242 63.200 0.321 0.000 0.764 64 S HN 0.756 nan 8.310 nan 0.000 0.514 65 V N 1.723 121.752 119.914 0.191 0.000 2.720 65 V HA -0.147 3.961 4.120 -0.019 0.000 0.256 65 V C 2.137 178.337 176.094 0.176 0.000 1.082 65 V CA 1.467 63.853 62.300 0.144 0.000 1.101 65 V CB -0.827 31.108 31.823 0.186 0.000 0.693 65 V HN 0.456 nan 8.190 nan 0.000 0.479 66 S N -0.270 115.572 115.700 0.236 0.000 2.419 66 S HA -0.225 4.234 4.470 -0.019 0.000 0.235 66 S C 1.893 176.653 174.600 0.266 0.000 1.019 66 S CA 1.251 59.629 58.200 0.297 0.000 0.982 66 S CB -0.266 63.050 63.200 0.192 0.000 0.789 66 S HN 0.649 nan 8.310 nan 0.000 0.490 67 K N 0.945 121.451 120.400 0.176 0.000 2.280 67 K HA -0.087 4.222 4.320 -0.019 0.000 0.202 67 K C 2.396 179.021 176.600 0.042 0.000 1.047 67 K CA 1.547 57.917 56.287 0.139 0.000 0.942 67 K CB -0.441 32.161 32.500 0.170 0.000 0.739 67 K HN 0.610 nan 8.250 nan 0.000 0.457 68 T N -1.350 113.125 114.554 -0.133 0.000 2.904 68 T HA -0.083 4.256 4.350 -0.019 0.000 0.267 68 T C 1.740 176.420 174.700 -0.034 0.000 1.059 68 T CA 0.742 62.589 62.100 -0.421 0.000 1.137 68 T CB -0.341 67.869 68.868 -1.097 0.000 0.879 68 T HN 0.039 nan 8.240 nan 0.000 0.467 69 F N 2.064 122.063 119.950 0.082 0.000 2.128 69 F HA 0.027 4.543 4.527 -0.019 0.000 0.295 69 F C 3.067 178.931 175.800 0.106 0.000 1.100 69 F CA 1.393 59.401 58.000 0.013 0.000 1.260 69 F CB -0.983 37.918 39.000 -0.165 0.000 1.009 69 F HN 0.105 nan 8.300 nan 0.000 0.476 70 T N -0.482 114.277 114.554 0.342 0.000 2.684 70 T HA -0.178 4.161 4.350 -0.019 0.000 0.267 70 T C 2.309 177.203 174.700 0.323 0.000 1.036 70 T CA 1.499 63.815 62.100 0.359 0.000 1.148 70 T CB -1.073 67.990 68.868 0.325 0.000 0.863 70 T HN 0.459 nan 8.240 nan 0.000 0.436 71 G N 0.702 109.651 108.800 0.249 0.000 2.422 71 G HA2 -0.165 3.783 3.960 -0.019 0.000 0.218 71 G HA3 -0.165 3.783 3.960 -0.019 0.000 0.218 71 G C 1.684 176.742 174.900 0.264 0.000 1.146 71 G CA 0.835 46.072 45.100 0.229 0.000 0.769 71 G HN 0.449 nan 8.290 nan 0.000 0.547 72 V N 0.448 120.532 119.914 0.283 0.000 2.453 72 V HA -0.048 4.061 4.120 -0.019 0.000 0.247 72 V C 2.613 178.837 176.094 0.217 0.000 1.048 72 V CA 1.370 63.849 62.300 0.298 0.000 1.049 72 V CB -0.154 31.951 31.823 0.469 0.000 0.672 72 V HN 0.352 nan 8.190 nan 0.000 0.457 73 L N 1.315 122.642 121.223 0.174 0.000 2.083 73 L HA 0.006 4.334 4.340 -0.019 0.000 0.209 73 L C 2.269 179.168 176.870 0.047 0.000 1.083 73 L CA 2.356 57.223 54.840 0.044 0.000 0.752 73 L CB -1.133 40.879 42.059 -0.078 0.000 0.899 73 L HN 0.256 nan 8.230 nan 0.000 0.433 74 G N -1.105 107.786 108.800 0.151 0.000 2.402 74 G HA2 -0.175 3.774 3.960 -0.019 0.000 0.216 74 G HA3 -0.175 3.774 3.960 -0.019 0.000 0.216 74 G C 1.509 176.519 174.900 0.184 0.000 1.162 74 G CA 0.485 45.687 45.100 0.170 0.000 0.777 74 G HN 0.569 nan 8.290 nan 0.000 0.539 75 G N 0.515 109.436 108.800 0.201 0.000 2.422 75 G HA2 -0.184 3.764 3.960 -0.019 0.000 0.218 75 G HA3 -0.184 3.764 3.960 -0.019 0.000 0.218 75 G C 1.422 176.384 174.900 0.103 0.000 1.140 75 G CA 1.329 46.524 45.100 0.160 0.000 0.775 75 G HN 0.506 nan 8.290 nan 0.000 0.545 76 D N 0.583 121.032 120.400 0.082 0.000 2.117 76 D HA 0.058 4.686 4.640 -0.019 0.000 0.198 76 D C 2.644 178.952 176.300 0.013 0.000 0.982 76 D CA 1.325 55.351 54.000 0.043 0.000 0.828 76 D CB -0.254 40.563 40.800 0.028 0.000 0.967 76 D HN 0.216 nan 8.370 nan 0.000 0.464 77 A N -0.044 122.772 122.820 -0.008 0.000 2.019 77 A HA -0.069 4.240 4.320 -0.019 0.000 0.219 77 A C 2.295 179.872 177.584 -0.011 0.000 1.164 77 A CA 0.887 52.900 52.037 -0.039 0.000 0.644 77 A CB -0.678 18.261 19.000 -0.102 0.000 0.805 77 A HN 0.401 nan 8.150 nan 0.000 0.449 78 I N -0.540 120.045 120.570 0.025 0.000 2.286 78 I HA -0.197 3.961 4.170 -0.019 0.000 0.245 78 I C 2.893 179.034 176.117 0.040 0.000 1.104 78 I CA 0.930 62.257 61.300 0.045 0.000 1.397 78 I CB -0.275 37.774 38.000 0.081 0.000 1.072 78 I HN 0.330 nan 8.210 nan 0.000 0.417 79 A N 0.759 123.603 122.820 0.040 0.000 2.015 79 A HA -0.153 4.155 4.320 -0.019 0.000 0.219 79 A C 2.276 179.871 177.584 0.019 0.000 1.163 79 A CA 1.279 53.335 52.037 0.032 0.000 0.646 79 A CB -0.498 18.522 19.000 0.032 0.000 0.806 79 A HN 0.329 nan 8.150 nan 0.000 0.448 80 R N -1.417 119.089 120.500 0.010 0.000 2.299 80 R HA 0.160 4.489 4.340 -0.019 0.000 0.197 80 R C 1.282 177.586 176.300 0.007 0.000 0.971 80 R CA 0.533 56.634 56.100 0.002 0.000 1.030 80 R CB -0.141 30.152 30.300 -0.012 0.000 0.932 80 R HN 0.668 nan 8.270 nan 0.000 0.477 81 G N 1.177 109.987 108.800 0.017 0.000 2.153 81 G HA2 -0.311 3.638 3.960 -0.019 0.000 0.252 81 G HA3 -0.311 3.638 3.960 -0.019 0.000 0.252 81 G C 0.482 175.400 174.900 0.031 0.000 0.994 81 G CA 0.540 45.656 45.100 0.026 0.000 0.698 81 G HN 0.461 nan 8.290 nan 0.000 0.521 82 E N -0.650 119.560 120.200 0.017 0.000 2.299 82 E HA 0.269 4.608 4.350 -0.019 0.000 0.193 82 E C 1.502 178.132 176.600 0.049 0.000 0.998 82 E CA 1.112 57.523 56.400 0.019 0.000 0.851 82 E CB 0.227 29.913 29.700 -0.024 0.000 0.795 82 E HN 0.919 nan 8.360 nan 0.000 0.492 83 I N -3.157 117.431 120.570 0.031 0.000 3.195 83 I HA 0.488 4.647 4.170 -0.019 0.000 0.313 83 I C -1.525 174.647 176.117 0.092 0.000 1.237 83 I CA -1.265 60.072 61.300 0.062 0.000 0.963 83 I CB 2.278 40.164 38.000 -0.189 0.000 1.278 83 I HN -0.368 nan 8.210 nan 0.000 0.460 84 K N 1.890 122.377 120.400 0.144 0.000 2.464 84 K HA 0.499 4.807 4.320 -0.019 0.000 0.253 84 K C -0.047 176.631 176.600 0.129 0.000 0.933 84 K CA -0.772 55.587 56.287 0.120 0.000 0.801 84 K CB 2.974 35.544 32.500 0.116 0.000 1.271 84 K HN 0.615 nan 8.250 nan 0.000 0.430 85 L N 1.008 122.288 121.223 0.094 0.000 2.275 85 L HA -0.139 4.189 4.340 -0.019 0.000 0.215 85 L C 1.868 178.768 176.870 0.050 0.000 1.119 85 L CA 1.258 56.136 54.840 0.064 0.000 0.790 85 L CB -0.167 41.875 42.059 -0.029 0.000 0.919 85 L HN 0.678 nan 8.230 nan 0.000 0.443 86 S N -2.727 113.012 115.700 0.066 0.000 2.603 86 S HA 0.017 4.475 4.470 -0.019 0.000 0.220 86 S C 0.485 175.148 174.600 0.106 0.000 0.967 86 S CA -0.338 57.900 58.200 0.064 0.000 0.920 86 S CB -0.371 62.864 63.200 0.058 0.000 0.773 86 S HN 0.196 nan 8.310 nan 0.000 0.529 87 D N 4.333 124.826 120.400 0.155 0.000 2.389 87 D HA 0.291 4.920 4.640 -0.019 0.000 0.247 87 D C -2.314 174.114 176.300 0.213 0.000 1.128 87 D CA -1.584 52.531 54.000 0.192 0.000 0.884 87 D CB 0.818 41.814 40.800 0.328 0.000 1.194 87 D HN 0.201 nan 8.370 nan 0.000 0.441 88 P HA 0.026 nan 4.420 nan 0.000 0.271 88 P C 0.561 178.000 177.300 0.231 0.000 1.218 88 P CA -0.235 62.982 63.100 0.194 0.000 0.780 88 P CB 0.764 32.549 31.700 0.141 0.000 0.901 89 T N 0.846 115.574 114.554 0.290 0.000 2.803 89 T HA -0.138 4.201 4.350 -0.019 0.000 0.269 89 T C 1.732 176.549 174.700 0.196 0.000 1.052 89 T CA 2.488 64.758 62.100 0.284 0.000 1.136 89 T CB -0.944 68.108 68.868 0.306 0.000 0.864 89 T HN 0.647 nan 8.240 nan 0.000 0.467 90 T N 0.434 115.066 114.554 0.131 0.000 2.962 90 T HA -0.018 4.321 4.350 -0.019 0.000 0.270 90 T C 1.776 176.477 174.700 0.002 0.000 1.088 90 T CA 1.026 63.158 62.100 0.054 0.000 1.127 90 T CB -0.256 68.637 68.868 0.042 0.000 0.883 90 T HN 0.376 nan 8.240 nan 0.000 0.493 91 K N 0.125 120.473 120.400 -0.085 0.000 2.211 91 K HA -0.115 4.194 4.320 -0.019 0.000 0.204 91 K C 0.955 177.253 176.600 -0.503 0.000 1.047 91 K CA 1.240 57.329 56.287 -0.329 0.000 0.935 91 K CB -0.174 32.026 32.500 -0.501 0.000 0.728 91 K HN 0.557 nan 8.250 nan 0.000 0.452 92 Y N -2.688 117.642 120.300 0.049 0.000 2.445 92 Y HA 0.158 4.697 4.550 -0.019 0.000 0.247 92 Y C -0.065 175.879 175.900 0.073 0.000 1.129 92 Y CA -0.565 57.545 58.100 0.018 0.000 1.251 92 Y CB 0.712 39.149 38.460 -0.039 0.000 1.176 92 Y HN 0.107 nan 8.280 nan 0.000 0.522 93 W N 1.867 123.153 121.300 -0.023 0.000 2.073 93 W HA 0.400 5.048 4.660 -0.020 0.000 0.295 93 W C -2.584 173.875 176.519 -0.100 0.000 1.005 93 W CA -3.481 53.815 57.345 -0.081 0.000 1.451 93 W CB 0.882 30.246 29.460 -0.159 0.000 1.515 93 W HN -0.110 nan 8.180 nan 0.000 0.341 94 P HA -0.238 nan 4.420 nan 0.000 0.217 94 P C 1.157 178.412 177.300 -0.076 0.000 1.148 94 P CA 2.058 65.167 63.100 0.015 0.000 0.834 94 P CB 0.500 32.218 31.700 0.030 0.000 0.783 95 E N -1.035 119.085 120.200 -0.133 0.000 2.409 95 E HA -0.046 4.292 4.350 -0.019 0.000 0.198 95 E C 0.635 176.966 176.600 -0.449 0.000 1.024 95 E CA 0.312 56.551 56.400 -0.267 0.000 0.861 95 E CB -0.705 28.841 29.700 -0.257 0.000 0.788 95 E HN 0.283 nan 8.360 nan 0.000 0.521 96 L N 1.946 122.826 121.223 -0.573 0.000 2.395 96 L HA 0.072 4.400 4.340 -0.019 0.000 0.268 96 L C 0.867 177.589 176.870 -0.247 0.000 1.223 96 L CA 0.055 54.535 54.840 -0.601 0.000 1.093 96 L CB 0.025 41.581 42.059 -0.838 0.000 1.349 96 L HN 0.222 nan 8.230 nan 0.000 0.427 97 T N -1.912 112.555 114.554 -0.144 0.000 3.037 97 T HA 0.183 4.521 4.350 -0.019 0.000 0.251 97 T C 1.008 175.738 174.700 0.050 0.000 1.079 97 T CA 0.109 62.191 62.100 -0.031 0.000 1.067 97 T CB 0.268 69.112 68.868 -0.040 0.000 0.948 97 T HN 0.435 nan 8.240 nan 0.000 0.496 98 A N 1.635 124.513 122.820 0.097 0.000 2.565 98 A HA 0.489 4.797 4.320 -0.019 0.000 0.237 98 A C 1.839 179.534 177.584 0.184 0.000 1.053 98 A CA 0.470 52.599 52.037 0.153 0.000 0.755 98 A CB -0.212 18.929 19.000 0.235 0.000 0.980 98 A HN 0.658 nan 8.150 nan 0.000 0.506 99 K N 1.813 122.262 120.400 0.081 0.000 2.211 99 K HA -0.194 4.115 4.320 -0.019 0.000 0.204 99 K C 1.826 178.437 176.600 0.019 0.000 1.047 99 K CA 2.001 58.318 56.287 0.049 0.000 0.935 99 K CB -0.746 31.756 32.500 0.005 0.000 0.728 99 K HN 0.990 nan 8.250 nan 0.000 0.452 100 Q N -1.320 118.445 119.800 -0.057 0.000 2.364 100 Q HA -0.163 4.166 4.340 -0.019 0.000 0.209 100 Q C 1.497 177.356 176.000 -0.235 0.000 0.977 100 Q CA 1.351 57.017 55.803 -0.228 0.000 0.885 100 Q CB -0.540 27.921 28.738 -0.462 0.000 0.941 100 Q HN 0.830 nan 8.270 nan 0.000 0.464 101 W N 1.913 123.251 121.300 0.064 0.000 2.905 101 W HA 0.141 4.789 4.660 -0.020 0.000 0.251 101 W C 0.250 176.826 176.519 0.096 0.000 1.305 101 W CA -0.478 56.937 57.345 0.115 0.000 1.465 101 W CB 0.133 29.652 29.460 0.098 0.000 1.122 101 W HN -0.014 nan 8.180 nan 0.000 0.659 102 N N 0.845 119.668 118.700 0.206 0.000 2.452 102 N HA 0.184 4.913 4.740 -0.019 0.000 0.266 102 N C 1.090 176.679 175.510 0.133 0.000 1.209 102 N CA 1.573 54.716 53.050 0.155 0.000 0.929 102 N CB 0.847 39.391 38.487 0.096 0.000 1.063 102 N HN 0.252 nan 8.380 nan 0.000 0.472 103 G N 1.954 110.854 108.800 0.167 0.000 2.194 103 G HA2 -0.250 3.699 3.960 -0.019 0.000 0.236 103 G HA3 -0.250 3.699 3.960 -0.019 0.000 0.236 103 G C 0.113 175.159 174.900 0.242 0.000 0.987 103 G CA -0.423 44.780 45.100 0.172 0.000 0.635 103 G HN 0.556 nan 8.290 nan 0.000 0.520 104 I N 3.020 123.760 120.570 0.283 0.000 2.297 104 I HA 0.386 4.544 4.170 -0.019 0.000 0.291 104 I C 1.204 177.614 176.117 0.489 0.000 1.033 104 I CA 0.099 61.636 61.300 0.395 0.000 1.253 104 I CB 1.135 39.329 38.000 0.324 0.000 1.396 104 I HN 0.307 nan 8.210 nan 0.000 0.476 105 T N 3.038 117.935 114.554 0.572 0.000 2.897 105 T HA 0.432 4.770 4.350 -0.019 0.000 0.278 105 T C 1.238 176.081 174.700 0.238 0.000 0.981 105 T CA -0.815 61.461 62.100 0.293 0.000 0.973 105 T CB 1.353 70.282 68.868 0.102 0.000 1.092 105 T HN 0.414 nan 8.240 nan 0.000 0.543 106 L N 0.246 121.593 121.223 0.206 0.000 2.131 106 L HA -0.004 4.325 4.340 -0.019 0.000 0.210 106 L C 2.546 179.452 176.870 0.060 0.000 1.092 106 L CA 0.836 55.822 54.840 0.245 0.000 0.759 106 L CB -0.740 41.501 42.059 0.304 0.000 0.903 106 L HN 0.600 nan 8.230 nan 0.000 0.435 107 L N -0.645 120.529 121.223 -0.082 0.000 2.042 107 L HA -0.248 4.080 4.340 -0.019 0.000 0.210 107 L C 2.707 179.494 176.870 -0.139 0.000 1.076 107 L CA 1.886 56.584 54.840 -0.237 0.000 0.749 107 L CB -0.755 41.149 42.059 -0.258 0.000 0.893 107 L HN 0.247 nan 8.230 nan 0.000 0.432 108 H N -0.335 118.805 119.070 0.118 0.000 2.353 108 H HA -0.114 4.430 4.556 -0.019 0.000 0.300 108 H C 2.368 177.705 175.328 0.016 0.000 1.090 108 H CA 2.017 58.133 56.048 0.114 0.000 1.327 108 H CB -0.436 29.419 29.762 0.154 0.000 1.383 108 H HN 0.375 nan 8.280 nan 0.000 0.508 109 L N 0.041 121.355 121.223 0.152 0.000 2.027 109 L HA -0.109 4.219 4.340 -0.019 0.000 0.206 109 L C 2.839 179.625 176.870 -0.140 0.000 1.074 109 L CA 0.996 55.889 54.840 0.088 0.000 0.745 109 L CB -0.568 41.613 42.059 0.203 0.000 0.898 109 L HN 0.206 nan 8.230 nan 0.000 0.433 110 A N -0.190 122.390 122.820 -0.401 0.000 2.015 110 A HA -0.154 4.155 4.320 -0.019 0.000 0.219 110 A C 2.064 179.222 177.584 -0.709 0.000 1.163 110 A CA 1.992 53.536 52.037 -0.820 0.000 0.646 110 A CB -0.660 17.447 19.000 -1.489 0.000 0.806 110 A HN 0.520 nan 8.150 nan 0.000 0.448 111 T N -6.206 108.059 114.554 -0.482 0.000 3.174 111 T HA 0.329 4.667 4.350 -0.019 0.000 0.269 111 T C 0.288 174.794 174.700 -0.322 0.000 1.017 111 T CA 0.217 62.079 62.100 -0.396 0.000 0.899 111 T CB -0.827 68.108 68.868 0.111 0.000 1.077 111 T HN 0.667 nan 8.240 nan 0.000 0.552 112 Y N 0.868 121.166 120.300 -0.003 0.000 4.177 112 Y HA -0.279 4.260 4.550 -0.019 0.000 0.227 112 Y C 1.147 177.033 175.900 -0.024 0.000 1.154 112 Y CA 0.601 58.701 58.100 0.001 0.000 1.887 112 Y CB -2.932 35.549 38.460 0.035 0.000 1.594 112 Y HN 0.598 nan 8.280 nan 0.000 0.668 113 T N -4.059 110.508 114.554 0.022 0.000 3.248 113 T HA 0.680 5.019 4.350 -0.019 0.000 0.271 113 T C 1.262 175.968 174.700 0.010 0.000 1.005 113 T CA 0.112 62.158 62.100 -0.091 0.000 0.902 113 T CB 0.816 69.368 68.868 -0.527 0.000 1.102 113 T HN 0.470 nan 8.240 nan 0.000 0.548 114 A N 1.153 124.031 122.820 0.097 0.000 2.119 114 A HA 0.587 4.896 4.320 -0.019 0.000 0.217 114 A C 1.916 179.585 177.584 0.142 0.000 1.153 114 A CA 0.632 52.713 52.037 0.072 0.000 0.692 114 A CB -0.715 18.320 19.000 0.058 0.000 0.799 114 A HN 1.435 nan 8.150 nan 0.000 0.458 115 G N -3.193 105.761 108.800 0.257 0.000 2.148 115 G HA2 0.400 4.348 3.960 -0.019 0.000 0.120 115 G HA3 0.400 4.348 3.960 -0.019 0.000 0.120 115 G C 0.968 175.971 174.900 0.172 0.000 1.034 115 G CA 0.326 45.611 45.100 0.309 0.000 0.710 115 G HN 1.978 nan 8.290 nan 0.000 0.495 116 G N -0.599 108.337 108.800 0.226 0.000 2.288 116 G HA2 -0.072 3.877 3.960 -0.019 0.000 0.205 116 G HA3 -0.072 3.877 3.960 -0.019 0.000 0.205 116 G C 0.330 175.345 174.900 0.191 0.000 1.071 116 G CA 0.015 45.099 45.100 -0.027 0.000 0.788 116 G HN 1.166 nan 8.290 nan 0.000 0.491 117 L N 1.491 122.715 121.223 0.002 0.000 2.461 117 L HA 0.316 4.645 4.340 -0.019 0.000 0.272 117 L C -0.792 176.050 176.870 -0.047 0.000 1.197 117 L CA -1.481 53.132 54.840 -0.378 0.000 0.836 117 L CB 0.488 42.286 42.059 -0.436 0.000 1.105 117 L HN 0.130 nan 8.230 nan 0.000 0.477 118 P HA -0.041 nan 4.420 nan 0.000 0.272 118 P C 0.485 177.841 177.300 0.093 0.000 1.223 118 P CA -0.478 62.685 63.100 0.106 0.000 0.784 118 P CB 1.082 32.894 31.700 0.188 0.000 0.923 119 L N 1.787 123.058 121.223 0.080 0.000 2.042 119 L HA -0.147 4.182 4.340 -0.019 0.000 0.210 119 L C 0.805 177.704 176.870 0.047 0.000 1.076 119 L CA 2.146 57.020 54.840 0.056 0.000 0.749 119 L CB -0.848 41.257 42.059 0.076 0.000 0.893 119 L HN 0.457 nan 8.230 nan 0.000 0.432 120 Q N -1.425 118.402 119.800 0.045 0.000 2.377 120 Q HA 0.529 4.858 4.340 -0.019 0.000 0.271 120 Q C -0.958 175.010 176.000 -0.055 0.000 1.077 120 Q CA -0.776 55.034 55.803 0.012 0.000 0.820 120 Q CB 2.485 31.218 28.738 -0.009 0.000 1.347 120 Q HN -0.086 nan 8.270 nan 0.000 0.444 121 V N 3.159 122.989 119.914 -0.139 0.000 2.530 121 V HA 0.250 4.359 4.120 -0.019 0.000 0.282 121 V C -2.038 173.836 176.094 -0.366 0.000 1.048 121 V CA -1.494 60.527 62.300 -0.466 0.000 0.997 121 V CB 0.670 32.264 31.823 -0.381 0.000 0.987 121 V HN 0.678 nan 8.190 nan 0.000 0.477 122 P HA 0.012 nan 4.420 nan 0.000 0.266 122 P C 0.756 177.955 177.300 -0.167 0.000 1.193 122 P CA 0.031 62.994 63.100 -0.228 0.000 0.770 122 P CB 0.479 32.064 31.700 -0.192 0.000 0.836 123 D N 2.007 122.357 120.400 -0.084 0.000 2.263 123 D HA -0.162 4.466 4.640 -0.019 0.000 0.208 123 D C 1.845 178.119 176.300 -0.044 0.000 0.971 123 D CA 1.443 55.415 54.000 -0.048 0.000 0.867 123 D CB 0.259 41.047 40.800 -0.020 0.000 0.929 123 D HN 0.580 nan 8.370 nan 0.000 0.492 124 E N 0.167 120.338 120.200 -0.049 0.000 2.268 124 E HA -0.035 4.303 4.350 -0.019 0.000 0.195 124 E C 1.201 177.780 176.600 -0.035 0.000 0.995 124 E CA 0.310 56.693 56.400 -0.029 0.000 0.836 124 E CB -0.340 29.352 29.700 -0.014 0.000 0.763 124 E HN 0.054 nan 8.360 nan 0.000 0.491 125 V N 0.892 120.759 119.914 -0.079 0.000 2.405 125 V HA 0.521 4.630 4.120 -0.019 0.000 0.264 125 V C 1.276 177.344 176.094 -0.044 0.000 1.048 125 V CA 0.746 63.001 62.300 -0.075 0.000 0.966 125 V CB 0.173 31.882 31.823 -0.190 0.000 1.015 125 V HN 0.622 nan 8.190 nan 0.000 0.477 126 K N 3.799 124.194 120.400 -0.008 0.000 2.378 126 K HA 0.320 4.629 4.320 -0.019 0.000 0.222 126 K C 1.257 177.865 176.600 0.014 0.000 1.178 126 K CA 0.705 56.992 56.287 -0.000 0.000 0.827 126 K CB -0.413 32.090 32.500 0.004 0.000 1.412 126 K HN 0.736 nan 8.250 nan 0.000 0.443 127 S N 0.550 116.267 115.700 0.028 0.000 2.606 127 S HA 0.151 4.610 4.470 -0.019 0.000 0.257 127 S C 1.319 175.959 174.600 0.067 0.000 1.327 127 S CA 0.241 58.464 58.200 0.040 0.000 0.984 127 S CB 1.285 64.511 63.200 0.042 0.000 0.941 127 S HN 0.355 nan 8.310 nan 0.000 0.576 128 S N 1.057 116.800 115.700 0.072 0.000 2.383 128 S HA -0.103 4.356 4.470 -0.019 0.000 0.227 128 S C 2.311 177.022 174.600 0.186 0.000 1.026 128 S CA 1.356 59.624 58.200 0.115 0.000 0.981 128 S CB -0.789 62.462 63.200 0.086 0.000 0.818 128 S HN 0.907 nan 8.310 nan 0.000 0.472 129 S N 1.849 117.630 115.700 0.136 0.000 2.387 129 S HA -0.107 4.352 4.470 -0.019 0.000 0.226 129 S C 1.282 175.964 174.600 0.136 0.000 1.026 129 S CA 1.081 59.361 58.200 0.133 0.000 0.972 129 S CB -0.511 62.741 63.200 0.086 0.000 0.814 129 S HN 0.324 nan 8.310 nan 0.000 0.477 130 D N 1.592 122.062 120.400 0.118 0.000 2.117 130 D HA -0.010 4.619 4.640 -0.019 0.000 0.197 130 D C 1.820 178.223 176.300 0.171 0.000 0.987 130 D CA 0.721 54.788 54.000 0.111 0.000 0.829 130 D CB -0.493 40.348 40.800 0.069 0.000 0.961 130 D HN 0.328 nan 8.370 nan 0.000 0.460 131 L N 0.370 121.726 121.223 0.221 0.000 2.072 131 L HA -0.050 4.278 4.340 -0.019 0.000 0.205 131 L C 2.072 179.251 176.870 0.515 0.000 1.079 131 L CA 0.990 56.045 54.840 0.358 0.000 0.752 131 L CB -0.538 41.745 42.059 0.373 0.000 0.906 131 L HN 0.002 nan 8.230 nan 0.000 0.436 132 L N -0.328 121.154 121.223 0.431 0.000 2.042 132 L HA -0.219 4.110 4.340 -0.019 0.000 0.210 132 L C 2.687 179.596 176.870 0.066 0.000 1.076 132 L CA 1.840 56.770 54.840 0.150 0.000 0.749 132 L CB -0.701 41.397 42.059 0.064 0.000 0.893 132 L HN 0.294 nan 8.230 nan 0.000 0.432 133 R N -1.489 119.086 120.500 0.126 0.000 2.073 133 R HA -0.236 4.093 4.340 -0.019 0.000 0.234 133 R C 2.363 178.751 176.300 0.148 0.000 1.134 133 R CA 1.886 58.048 56.100 0.105 0.000 0.952 133 R CB -0.601 29.762 30.300 0.106 0.000 0.850 133 R HN 0.454 nan 8.270 nan 0.000 0.433 134 F N 0.447 120.414 119.950 0.029 0.000 2.065 134 F HA -0.265 4.251 4.527 -0.017 0.000 0.298 134 F C 1.511 177.315 175.800 0.006 0.000 1.112 134 F CA 1.616 59.590 58.000 -0.043 0.000 1.212 134 F CB -0.674 38.214 39.000 -0.187 0.000 0.975 134 F HN 0.026 nan 8.300 nan 0.000 0.476 135 Y N 0.404 120.683 120.300 -0.035 0.000 2.293 135 Y HA -0.148 4.390 4.550 -0.019 0.000 0.291 135 Y C 2.627 178.699 175.900 0.285 0.000 1.137 135 Y CA 1.425 59.535 58.100 0.017 0.000 1.202 135 Y CB -0.825 37.637 38.460 0.004 0.000 0.990 135 Y HN 0.156 nan 8.280 nan 0.000 0.537 136 Q N 0.065 119.995 119.800 0.216 0.000 2.119 136 Q HA -0.144 4.185 4.340 -0.019 0.000 0.201 136 Q C 1.421 177.534 176.000 0.188 0.000 0.972 136 Q CA 1.378 57.298 55.803 0.194 0.000 0.847 136 Q CB -0.509 28.243 28.738 0.023 0.000 0.903 136 Q HN 0.660 nan 8.270 nan 0.000 0.433 137 N N -0.615 118.154 118.700 0.115 0.000 2.463 137 N HA -0.071 4.658 4.740 -0.019 0.000 0.181 137 N C 0.038 175.572 175.510 0.039 0.000 1.078 137 N CA -0.349 52.736 53.050 0.059 0.000 0.902 137 N CB 0.077 38.595 38.487 0.051 0.000 0.970 137 N HN 0.172 nan 8.380 nan 0.000 0.451 138 W N 2.921 124.135 121.300 -0.144 0.000 2.251 138 W HA 0.058 4.707 4.660 -0.019 0.000 0.327 138 W C -0.604 175.804 176.519 -0.185 0.000 1.361 138 W CA -0.161 57.053 57.345 -0.218 0.000 1.234 138 W CB 0.540 29.809 29.460 -0.318 0.000 1.212 138 W HN -0.070 nan 8.180 nan 0.000 0.557 139 Q N 8.718 127.989 119.800 -0.882 0.000 2.348 139 Q HA 0.312 4.641 4.340 -0.019 0.000 0.265 139 Q C -2.055 173.130 176.000 -1.359 0.000 0.998 139 Q CA -2.091 53.129 55.803 -0.972 0.000 0.831 139 Q CB 1.199 29.641 28.738 -0.494 0.000 1.251 139 Q HN 0.403 nan 8.270 nan 0.000 0.456 140 P HA 0.124 nan 4.420 nan 0.000 0.271 140 P C -0.280 176.607 177.300 -0.688 0.000 1.218 140 P CA -0.018 62.398 63.100 -1.139 0.000 0.780 140 P CB 1.153 32.267 31.700 -0.977 0.000 0.901 141 A N 2.596 124.974 122.820 -0.738 0.000 2.095 141 A HA 0.151 4.459 4.320 -0.019 0.000 0.212 141 A C 0.334 177.579 177.584 -0.565 0.000 1.162 141 A CA 0.477 52.062 52.037 -0.753 0.000 0.753 141 A CB -0.166 18.171 19.000 -1.106 0.000 0.840 141 A HN 0.578 nan 8.150 nan 0.000 0.468 142 W N -2.206 119.037 121.300 -0.095 0.000 2.975 142 W HA 0.707 5.355 4.660 -0.019 0.000 0.342 142 W C 0.053 176.511 176.519 -0.101 0.000 1.168 142 W CA -1.542 55.755 57.345 -0.080 0.000 1.141 142 W CB 0.789 30.220 29.460 -0.050 0.000 1.445 142 W HN 0.119 nan 8.180 nan 0.000 0.560 143 A N 3.584 126.501 122.820 0.161 0.000 2.386 143 A HA 0.508 4.816 4.320 -0.019 0.000 0.248 143 A C -1.943 175.660 177.584 0.031 0.000 1.082 143 A CA -0.976 51.088 52.037 0.046 0.000 0.789 143 A CB -0.666 18.359 19.000 0.040 0.000 1.025 143 A HN 0.222 nan 8.150 nan 0.000 0.490 144 P HA 0.194 nan 4.420 nan 0.000 0.269 144 P C 0.712 177.877 177.300 -0.225 0.000 1.209 144 P CA 1.399 64.333 63.100 -0.277 0.000 0.776 144 P CB 0.721 32.127 31.700 -0.490 0.000 0.876 145 G N 2.002 110.658 108.800 -0.240 0.000 2.160 145 G HA2 -0.268 3.681 3.960 -0.019 0.000 0.251 145 G HA3 -0.268 3.681 3.960 -0.019 0.000 0.251 145 G C 0.617 175.513 174.900 -0.006 0.000 1.008 145 G CA 0.737 45.870 45.100 0.056 0.000 0.724 145 G HN 0.763 nan 8.290 nan 0.000 0.514 146 T N -4.542 109.956 114.554 -0.094 0.000 2.987 146 T HA 0.490 4.828 4.350 -0.019 0.000 0.248 146 T C 0.694 175.258 174.700 -0.226 0.000 0.997 146 T CA 1.063 63.112 62.100 -0.086 0.000 1.013 146 T CB 0.729 69.572 68.868 -0.042 0.000 1.077 146 T HN 0.476 nan 8.240 nan 0.000 0.483 147 Q N 0.436 120.060 119.800 -0.293 0.000 2.389 147 Q HA 0.550 4.879 4.340 -0.019 0.000 0.277 147 Q C -1.459 174.386 176.000 -0.258 0.000 1.082 147 Q CA -0.936 54.598 55.803 -0.449 0.000 0.810 147 Q CB 2.772 30.829 28.738 -1.135 0.000 1.374 147 Q HN 0.302 nan 8.270 nan 0.000 0.422 148 R N 2.930 123.307 120.500 -0.206 0.000 2.294 148 R HA 0.530 4.859 4.340 -0.019 0.000 0.319 148 R C -1.747 174.600 176.300 0.078 0.000 0.984 148 R CA -0.513 55.564 56.100 -0.039 0.000 0.861 148 R CB 0.667 30.948 30.300 -0.030 0.000 1.104 148 R HN 0.482 nan 8.270 nan 0.000 0.451 149 L N 6.000 127.350 121.223 0.212 0.000 2.427 149 L HA 0.259 4.588 4.340 -0.019 0.000 0.264 149 L C -1.355 175.597 176.870 0.137 0.000 0.989 149 L CA -0.695 54.283 54.840 0.230 0.000 0.865 149 L CB 0.954 43.244 42.059 0.384 0.000 1.209 149 L HN 0.639 nan 8.230 nan 0.000 0.430 150 Y N 4.594 124.797 120.300 -0.163 0.000 2.916 150 Y HA 0.292 4.830 4.550 -0.020 0.000 0.344 150 Y C 0.128 175.876 175.900 -0.252 0.000 1.282 150 Y CA 1.044 58.833 58.100 -0.518 0.000 1.604 150 Y CB 0.330 38.542 38.460 -0.413 0.000 1.207 150 Y HN 0.802 nan 8.280 nan 0.000 0.561 151 A N 5.528 127.990 122.820 -0.597 0.000 2.517 151 A HA 0.323 4.631 4.320 -0.019 0.000 0.297 151 A C -0.096 177.407 177.584 -0.134 0.000 1.050 151 A CA -0.937 50.971 52.037 -0.215 0.000 0.694 151 A CB 0.999 20.013 19.000 0.023 0.000 1.277 151 A HN 0.768 nan 8.150 nan 0.000 0.400 152 N N 0.969 119.626 118.700 -0.071 0.000 2.270 152 N HA -0.128 4.600 4.740 -0.019 0.000 0.181 152 N C 1.978 177.556 175.510 0.114 0.000 1.016 152 N CA 1.843 54.920 53.050 0.046 0.000 0.870 152 N CB -0.074 38.495 38.487 0.138 0.000 0.979 152 N HN 0.813 nan 8.380 nan 0.000 0.431 153 S N -1.041 114.747 115.700 0.146 0.000 2.481 153 S HA 0.041 4.499 4.470 -0.019 0.000 0.231 153 S C 2.008 176.799 174.600 0.317 0.000 0.996 153 S CA 0.930 59.297 58.200 0.279 0.000 0.942 153 S CB -0.034 63.368 63.200 0.336 0.000 0.768 153 S HN 0.186 nan 8.310 nan 0.000 0.520 154 S N 1.232 117.050 115.700 0.197 0.000 2.339 154 S HA 0.214 4.672 4.470 -0.019 0.000 0.213 154 S C 1.667 176.343 174.600 0.128 0.000 1.033 154 S CA 0.554 58.852 58.200 0.164 0.000 0.950 154 S CB -0.564 62.741 63.200 0.175 0.000 0.893 154 S HN 0.557 nan 8.310 nan 0.000 0.492 155 I N 1.406 122.041 120.570 0.108 0.000 2.493 155 I HA 0.044 4.202 4.170 -0.019 0.000 0.254 155 I C 2.075 178.256 176.117 0.106 0.000 1.160 155 I CA 1.252 62.592 61.300 0.067 0.000 1.445 155 I CB -0.529 37.489 38.000 0.029 0.000 1.086 155 I HN 0.449 nan 8.210 nan 0.000 0.433 156 G N 0.820 109.661 108.800 0.069 0.000 2.418 156 G HA2 -0.283 3.666 3.960 -0.019 0.000 0.217 156 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.217 156 G C 1.541 176.406 174.900 -0.059 0.000 1.158 156 G CA 0.957 46.042 45.100 -0.025 0.000 0.771 156 G HN 0.394 nan 8.290 nan 0.000 0.545 157 L N -0.219 121.018 121.223 0.024 0.000 2.056 157 L HA 0.150 4.479 4.340 -0.019 0.000 0.207 157 L C 2.441 179.251 176.870 -0.100 0.000 1.078 157 L CA 1.525 56.307 54.840 -0.096 0.000 0.749 157 L CB -0.770 41.171 42.059 -0.196 0.000 0.901 157 L HN 0.232 nan 8.230 nan 0.000 0.433 158 F N 0.365 120.242 119.950 -0.122 0.000 2.120 158 F HA -0.119 4.396 4.527 -0.019 0.000 0.300 158 F C 2.104 177.827 175.800 -0.128 0.000 1.095 158 F CA 1.788 59.718 58.000 -0.116 0.000 1.249 158 F CB -0.938 38.006 39.000 -0.093 0.000 0.995 158 F HN 0.123 nan 8.300 nan 0.000 0.480 159 G N -0.346 108.337 108.800 -0.194 0.000 2.404 159 G HA2 -0.189 3.759 3.960 -0.019 0.000 0.215 159 G HA3 -0.189 3.759 3.960 -0.019 0.000 0.215 159 G C 1.836 176.561 174.900 -0.290 0.000 1.174 159 G CA 0.838 45.785 45.100 -0.254 0.000 0.780 159 G HN 0.629 nan 8.290 nan 0.000 0.537 160 A N 0.472 123.080 122.820 -0.353 0.000 1.902 160 A HA 0.106 4.414 4.320 -0.019 0.000 0.217 160 A C 2.435 179.821 177.584 -0.329 0.000 1.181 160 A CA 1.289 53.135 52.037 -0.319 0.000 0.623 160 A CB -0.353 18.431 19.000 -0.360 0.000 0.818 160 A HN 0.357 nan 8.150 nan 0.000 0.443 161 L N -1.088 119.902 121.223 -0.388 0.000 2.131 161 L HA -0.079 4.250 4.340 -0.019 0.000 0.206 161 L C 3.015 179.583 176.870 -0.503 0.000 1.087 161 L CA 0.848 55.450 54.840 -0.398 0.000 0.767 161 L CB -0.615 41.250 42.059 -0.324 0.000 0.917 161 L HN 0.408 nan 8.230 nan 0.000 0.441 162 A N 0.322 122.769 122.820 -0.622 0.000 2.024 162 A HA -0.138 4.170 4.320 -0.019 0.000 0.220 162 A C 2.080 179.426 177.584 -0.397 0.000 1.164 162 A CA 1.854 53.499 52.037 -0.653 0.000 0.643 162 A CB -0.671 17.779 19.000 -0.917 0.000 0.806 162 A HN 0.370 nan 8.150 nan 0.000 0.451 163 V N -3.930 115.819 119.914 -0.275 0.000 3.647 163 V HA 0.156 4.265 4.120 -0.019 0.000 0.279 163 V C 1.577 177.578 176.094 -0.155 0.000 1.314 163 V CA 0.928 63.117 62.300 -0.184 0.000 1.125 163 V CB -0.363 31.387 31.823 -0.121 0.000 0.907 163 V HN 0.388 nan 8.190 nan 0.000 0.434 164 K N 1.249 121.545 120.400 -0.173 0.000 2.063 164 K HA -0.049 4.260 4.320 -0.019 0.000 0.208 164 K C -0.099 176.466 176.600 -0.058 0.000 1.048 164 K CA 2.082 58.302 56.287 -0.111 0.000 0.928 164 K CB -1.291 31.152 32.500 -0.095 0.000 0.713 164 K HN 0.469 nan 8.250 nan 0.000 0.442 165 P HA -0.183 nan 4.420 nan 0.000 0.215 165 P C 1.385 178.666 177.300 -0.032 0.000 1.153 165 P CA 1.619 64.718 63.100 -0.001 0.000 0.853 165 P CB -0.016 31.697 31.700 0.020 0.000 0.788 166 S N -1.439 114.223 115.700 -0.064 0.000 2.442 166 S HA -0.010 4.449 4.470 -0.019 0.000 0.236 166 S C 1.917 176.480 174.600 -0.062 0.000 1.007 166 S CA 1.201 59.361 58.200 -0.068 0.000 0.965 166 S CB -1.598 61.544 63.200 -0.095 0.000 0.773 166 S HN 0.318 nan 8.310 nan 0.000 0.504 167 G N 0.584 109.347 108.800 -0.062 0.000 2.184 167 G HA2 -0.251 3.698 3.960 -0.019 0.000 0.264 167 G HA3 -0.251 3.698 3.960 -0.019 0.000 0.264 167 G C 0.008 174.869 174.900 -0.065 0.000 0.975 167 G CA 0.553 45.620 45.100 -0.056 0.000 0.642 167 G HN 0.591 nan 8.290 nan 0.000 0.536 168 L N 1.651 122.825 121.223 -0.082 0.000 2.399 168 L HA 0.574 4.902 4.340 -0.019 0.000 0.266 168 L C 1.512 178.327 176.870 -0.092 0.000 1.114 168 L CA -0.239 54.546 54.840 -0.092 0.000 0.804 168 L CB 1.332 43.319 42.059 -0.119 0.000 1.146 168 L HN 0.395 nan 8.230 nan 0.000 0.451 169 S N 0.584 116.235 115.700 -0.083 0.000 2.596 169 S HA 0.044 4.503 4.470 -0.019 0.000 0.260 169 S C 0.840 175.402 174.600 -0.064 0.000 1.336 169 S CA -0.345 57.821 58.200 -0.057 0.000 0.993 169 S CB 0.458 63.631 63.200 -0.046 0.000 0.923 169 S HN 0.537 nan 8.310 nan 0.000 0.567 170 F N 1.143 120.997 119.950 -0.159 0.000 2.102 170 F HA -0.074 4.441 4.527 -0.019 0.000 0.298 170 F C 2.561 178.242 175.800 -0.198 0.000 1.105 170 F CA 2.206 60.096 58.000 -0.183 0.000 1.239 170 F CB -0.536 38.357 39.000 -0.179 0.000 0.991 170 F HN 0.949 nan 8.300 nan 0.000 0.474 171 E N -0.535 119.602 120.200 -0.106 0.000 2.085 171 E HA -0.267 4.071 4.350 -0.019 0.000 0.194 171 E C 2.209 178.633 176.600 -0.294 0.000 0.994 171 E CA 1.317 57.596 56.400 -0.203 0.000 0.801 171 E CB -0.216 29.454 29.700 -0.050 0.000 0.743 171 E HN 0.404 nan 8.360 nan 0.000 0.453 172 Q N -0.150 119.522 119.800 -0.212 0.000 2.124 172 Q HA -0.110 4.218 4.340 -0.019 0.000 0.202 172 Q C 2.037 177.876 176.000 -0.269 0.000 0.977 172 Q CA 1.402 57.087 55.803 -0.197 0.000 0.850 172 Q CB -0.191 28.469 28.738 -0.131 0.000 0.901 172 Q HN 0.404 nan 8.270 nan 0.000 0.429 173 A N 0.150 122.771 122.820 -0.332 0.000 1.929 173 A HA -0.160 4.149 4.320 -0.019 0.000 0.216 173 A C 2.070 179.362 177.584 -0.487 0.000 1.176 173 A CA 1.494 53.316 52.037 -0.358 0.000 0.628 173 A CB -0.369 18.418 19.000 -0.355 0.000 0.816 173 A HN 0.326 nan 8.150 nan 0.000 0.444 174 M N -0.583 118.584 119.600 -0.722 0.000 2.067 174 M HA -0.141 4.327 4.480 -0.019 0.000 0.260 174 M C 2.124 177.839 176.300 -0.975 0.000 1.069 174 M CA 1.698 56.432 55.300 -0.943 0.000 1.117 174 M CB -0.552 31.309 32.600 -1.230 0.000 1.334 174 M HN 0.369 nan 8.290 nan 0.000 0.407 175 Q N -0.679 118.651 119.800 -0.784 0.000 2.045 175 Q HA -0.170 4.159 4.340 -0.019 0.000 0.206 175 Q C 2.128 177.968 176.000 -0.266 0.000 0.991 175 Q CA 2.485 58.019 55.803 -0.448 0.000 0.851 175 Q CB -1.160 27.450 28.738 -0.213 0.000 0.911 175 Q HN 0.562 nan 8.270 nan 0.000 0.418 176 T N 0.962 115.371 114.554 -0.242 0.000 2.777 176 T HA -0.080 4.258 4.350 -0.019 0.000 0.266 176 T C 1.796 176.411 174.700 -0.142 0.000 1.040 176 T CA 1.233 63.237 62.100 -0.160 0.000 1.141 176 T CB -0.035 68.746 68.868 -0.145 0.000 0.868 176 T HN 0.274 nan 8.240 nan 0.000 0.444 177 R N -0.260 120.129 120.500 -0.186 0.000 2.265 177 R HA 0.284 4.613 4.340 -0.019 0.000 0.194 177 R C 1.566 177.814 176.300 -0.086 0.000 0.931 177 R CA 0.233 56.256 56.100 -0.128 0.000 1.032 177 R CB 0.389 30.605 30.300 -0.139 0.000 0.980 177 R HN 0.231 nan 8.270 nan 0.000 0.497 178 V N -0.836 118.994 119.914 -0.140 0.000 3.134 178 V HA 0.021 4.130 4.120 -0.019 0.000 0.222 178 V C 1.457 177.633 176.094 0.136 0.000 1.247 178 V CA 0.429 62.731 62.300 0.003 0.000 1.281 178 V CB -0.323 31.485 31.823 -0.025 0.000 1.169 178 V HN -0.033 nan 8.190 nan 0.000 0.512 179 F N 1.539 121.403 119.950 -0.144 0.000 2.046 179 F HA -0.197 4.318 4.527 -0.019 0.000 0.297 179 F C 2.633 178.339 175.800 -0.156 0.000 1.123 179 F CA 1.715 59.594 58.000 -0.202 0.000 1.199 179 F CB -1.366 37.430 39.000 -0.340 0.000 0.972 179 F HN 0.194 nan 8.300 nan 0.000 0.474 180 Q N -0.094 119.736 119.800 0.050 0.000 2.002 180 Q HA -0.191 4.138 4.340 -0.019 0.000 0.204 180 Q C -0.252 175.748 176.000 0.001 0.000 0.988 180 Q CA 2.310 58.105 55.803 -0.015 0.000 0.843 180 Q CB -1.580 27.133 28.738 -0.042 0.000 0.908 180 Q HN 0.259 nan 8.270 nan 0.000 0.420 181 P HA -0.159 nan 4.420 nan 0.000 0.218 181 P C 0.614 177.942 177.300 0.047 0.000 1.148 181 P CA 1.226 64.340 63.100 0.023 0.000 0.822 181 P CB 0.055 31.772 31.700 0.027 0.000 0.784 182 L N -1.739 119.535 121.223 0.085 0.000 2.592 182 L HA 0.163 4.491 4.340 -0.019 0.000 0.227 182 L C 0.427 177.335 176.870 0.064 0.000 1.127 182 L CA 0.145 55.051 54.840 0.109 0.000 0.884 182 L CB -0.520 41.674 42.059 0.224 0.000 1.065 182 L HN -0.064 nan 8.230 nan 0.000 0.457 183 K N 0.659 121.071 120.400 0.019 0.000 3.117 183 K HA -0.159 4.150 4.320 -0.019 0.000 0.269 183 K C -0.248 176.315 176.600 -0.062 0.000 1.098 183 K CA 0.322 56.594 56.287 -0.025 0.000 0.785 183 K CB -1.721 30.775 32.500 -0.008 0.000 1.242 183 K HN 0.279 nan 8.250 nan 0.000 0.491 184 L N 1.345 122.505 121.223 -0.104 0.000 2.422 184 L HA 0.145 4.473 4.340 -0.019 0.000 0.256 184 L C 0.990 177.593 176.870 -0.444 0.000 1.202 184 L CA -0.519 54.179 54.840 -0.236 0.000 1.119 184 L CB 0.099 41.976 42.059 -0.303 0.000 1.383 184 L HN 0.176 nan 8.230 nan 0.000 0.411 185 N N 0.154 118.610 118.700 -0.406 0.000 2.521 185 N HA -0.046 4.683 4.740 -0.019 0.000 0.188 185 N C 0.623 175.503 175.510 -1.050 0.000 1.146 185 N CA 0.692 53.359 53.050 -0.638 0.000 0.893 185 N CB 0.234 38.426 38.487 -0.492 0.000 0.975 185 N HN 0.533 nan 8.380 nan 0.000 0.451 186 H N -0.563 118.200 119.070 -0.512 0.000 2.651 186 H HA 0.263 4.807 4.556 -0.019 0.000 0.241 186 H C -0.318 174.614 175.328 -0.659 0.000 1.225 186 H CA -0.094 55.710 56.048 -0.406 0.000 0.942 186 H CB 0.476 30.181 29.762 -0.094 0.000 1.996 186 H HN -0.118 nan 8.280 nan 0.000 0.600 187 T N 0.946 114.785 114.554 -1.190 0.000 2.812 187 T HA 0.361 4.699 4.350 -0.019 0.000 0.282 187 T C -0.716 173.113 174.700 -1.451 0.000 0.990 187 T CA -0.524 60.867 62.100 -1.181 0.000 0.960 187 T CB 1.344 69.356 68.868 -1.427 0.000 0.948 187 T HN 0.217 nan 8.240 nan 0.000 0.438 188 W N 2.113 123.124 121.300 -0.481 0.000 3.033 188 W HA 0.572 5.221 4.660 -0.017 0.000 0.336 188 W C 0.448 176.869 176.519 -0.164 0.000 1.173 188 W CA -0.972 56.226 57.345 -0.245 0.000 1.185 188 W CB 0.796 30.107 29.460 -0.248 0.000 1.425 188 W HN 0.330 nan 8.180 nan 0.000 0.536 189 I N 1.335 122.023 120.570 0.196 0.000 2.628 189 I HA 0.041 4.200 4.170 -0.019 0.000 0.255 189 I C -0.228 175.900 176.117 0.018 0.000 1.119 189 I CA 0.714 62.062 61.300 0.080 0.000 1.448 189 I CB -0.766 37.282 38.000 0.080 0.000 1.133 189 I HN 0.422 nan 8.210 nan 0.000 0.438 190 N N 0.097 118.818 118.700 0.036 0.000 2.399 190 N HA 0.307 5.036 4.740 -0.019 0.000 0.280 190 N C -0.665 174.732 175.510 -0.188 0.000 1.008 190 N CA -0.262 52.743 53.050 -0.075 0.000 0.894 190 N CB 2.661 41.112 38.487 -0.060 0.000 1.273 190 N HN -0.255 nan 8.380 nan 0.000 0.486 191 V N 3.624 123.317 119.914 -0.368 0.000 2.446 191 V HA 0.170 4.279 4.120 -0.019 0.000 0.276 191 V C -1.763 173.982 176.094 -0.582 0.000 1.030 191 V CA -0.976 60.941 62.300 -0.638 0.000 1.033 191 V CB 0.040 31.367 31.823 -0.827 0.000 0.993 191 V HN 0.601 nan 8.190 nan 0.000 0.477 192 P HA 0.244 nan 4.420 nan 0.000 0.274 192 P C -2.088 174.967 177.300 -0.408 0.000 1.231 192 P CA -1.532 61.220 63.100 -0.580 0.000 0.790 192 P CB 0.188 31.416 31.700 -0.787 0.000 0.951 193 P HA -0.210 nan 4.420 nan 0.000 0.217 193 P C 1.136 178.342 177.300 -0.156 0.000 1.148 193 P CA 1.718 64.719 63.100 -0.165 0.000 0.828 193 P CB -0.278 31.355 31.700 -0.112 0.000 0.783 194 A N -0.097 122.611 122.820 -0.187 0.000 2.015 194 A HA -0.160 4.148 4.320 -0.019 0.000 0.219 194 A C 1.823 179.326 177.584 -0.135 0.000 1.163 194 A CA 1.366 53.322 52.037 -0.137 0.000 0.646 194 A CB -0.667 18.258 19.000 -0.125 0.000 0.806 194 A HN 0.125 nan 8.150 nan 0.000 0.448 195 E N -0.185 119.874 120.200 -0.236 0.000 2.474 195 E HA 0.016 4.355 4.350 -0.019 0.000 0.195 195 E C 1.018 177.533 176.600 -0.142 0.000 1.039 195 E CA 0.007 56.292 56.400 -0.191 0.000 0.881 195 E CB -0.039 29.454 29.700 -0.345 0.000 0.970 195 E HN 0.722 nan 8.360 nan 0.000 0.486 196 E N 1.329 121.457 120.200 -0.121 0.000 2.204 196 E HA -0.185 4.154 4.350 -0.019 0.000 0.195 196 E C 1.825 178.435 176.600 0.016 0.000 0.990 196 E CA 0.960 57.339 56.400 -0.035 0.000 0.821 196 E CB -0.087 29.598 29.700 -0.026 0.000 0.750 196 E HN 0.305 nan 8.360 nan 0.000 0.477 197 K N 0.338 120.742 120.400 0.006 0.000 2.283 197 K HA -0.083 4.226 4.320 -0.019 0.000 0.202 197 K C 1.194 177.815 176.600 0.035 0.000 1.048 197 K CA 1.417 57.722 56.287 0.030 0.000 0.948 197 K CB -0.103 32.410 32.500 0.021 0.000 0.742 197 K HN 0.036 nan 8.250 nan 0.000 0.458 198 N N -0.523 118.192 118.700 0.024 0.000 2.254 198 N HA 0.003 4.732 4.740 -0.019 0.000 0.190 198 N C -0.827 174.715 175.510 0.053 0.000 1.107 198 N CA -0.389 52.675 53.050 0.024 0.000 0.869 198 N CB 0.280 38.772 38.487 0.009 0.000 0.983 198 N HN 0.180 nan 8.380 nan 0.000 0.487 199 Y N 2.427 122.648 120.300 -0.131 0.000 2.584 199 Y HA 0.287 4.827 4.550 -0.016 0.000 0.351 199 Y C 0.398 176.205 175.900 -0.155 0.000 1.030 199 Y CA -1.310 56.676 58.100 -0.189 0.000 1.332 199 Y CB 0.156 38.439 38.460 -0.295 0.000 1.148 199 Y HN -0.009 nan 8.280 nan 0.000 0.528 200 A N 6.043 128.868 122.820 0.007 0.000 2.466 200 A HA 0.013 4.322 4.320 -0.019 0.000 0.238 200 A C -1.026 176.533 177.584 -0.041 0.000 1.074 200 A CA -0.150 51.870 52.037 -0.028 0.000 0.774 200 A CB 0.314 19.233 19.000 -0.135 0.000 1.015 200 A HN 0.937 nan 8.150 nan 0.000 0.498 201 W N 0.084 121.368 121.300 -0.026 0.000 2.381 201 W HA 0.508 5.166 4.660 -0.003 0.000 0.329 201 W C 0.792 177.020 176.519 -0.484 0.000 1.157 201 W CA 0.352 57.492 57.345 -0.343 0.000 1.240 201 W CB 1.418 30.547 29.460 -0.551 0.000 1.199 201 W HN 0.927 nan 8.180 nan 0.000 0.579 202 G N 1.044 109.637 108.800 -0.345 0.000 2.437 202 G HA2 0.556 4.504 3.960 -0.019 0.000 0.319 202 G HA3 0.556 4.504 3.960 -0.019 0.000 0.319 202 G C -2.218 172.308 174.900 -0.623 0.000 1.158 202 G CA -0.474 44.153 45.100 -0.789 0.000 0.899 202 G HN 0.403 nan 8.290 nan 0.000 0.502 203 Y N -0.205 119.991 120.300 -0.173 0.000 2.361 203 Y HA 0.546 5.082 4.550 -0.022 0.000 0.337 203 Y C 0.426 176.308 175.900 -0.030 0.000 0.965 203 Y CA -0.815 57.244 58.100 -0.068 0.000 1.091 203 Y CB 2.355 40.784 38.460 -0.052 0.000 1.182 203 Y HN 0.457 nan 8.280 nan 0.000 0.450 204 R N 2.548 123.100 120.500 0.088 0.000 2.435 204 R HA 0.331 4.659 4.340 -0.019 0.000 0.308 204 R C -0.708 175.631 176.300 0.065 0.000 0.975 204 R CA -0.451 55.692 56.100 0.072 0.000 0.867 204 R CB 0.635 30.964 30.300 0.048 0.000 1.171 204 R HN 0.894 nan 8.270 nan 0.000 0.470 205 E N 2.447 122.686 120.200 0.065 0.000 2.476 205 E HA -0.237 4.101 4.350 -0.019 0.000 0.251 205 E C 0.642 177.270 176.600 0.047 0.000 1.130 205 E CA 1.124 57.550 56.400 0.044 0.000 0.736 205 E CB -1.089 28.628 29.700 0.029 0.000 1.298 205 E HN 1.171 nan 8.360 nan 0.000 0.400 206 G N -2.310 106.538 108.800 0.080 0.000 2.184 206 G HA2 -0.359 3.589 3.960 -0.019 0.000 0.264 206 G HA3 -0.359 3.589 3.960 -0.019 0.000 0.264 206 G C 0.333 175.318 174.900 0.141 0.000 0.975 206 G CA 0.948 46.101 45.100 0.089 0.000 0.642 206 G HN 0.811 nan 8.290 nan 0.000 0.536 207 K N -0.176 120.281 120.400 0.095 0.000 2.159 207 K HA 0.951 5.260 4.320 -0.019 0.000 0.266 207 K C 0.326 176.853 176.600 -0.122 0.000 0.975 207 K CA 0.415 56.702 56.287 -0.001 0.000 0.865 207 K CB 1.390 33.867 32.500 -0.038 0.000 1.087 207 K HN 1.894 nan 8.250 nan 0.000 0.446 208 A N 1.254 123.872 122.820 -0.335 0.000 2.450 208 A HA 0.590 4.899 4.320 -0.019 0.000 0.255 208 A C 0.315 177.670 177.584 -0.381 0.000 1.096 208 A CA 0.264 51.866 52.037 -0.725 0.000 0.778 208 A CB -0.463 17.892 19.000 -1.075 0.000 1.031 208 A HN 1.924 nan 8.150 nan 0.000 0.494 209 V N 0.813 120.629 119.914 -0.163 0.000 3.087 209 V HA 0.672 4.780 4.120 -0.019 0.000 0.306 209 V C -0.833 175.362 176.094 0.169 0.000 1.187 209 V CA -0.827 61.510 62.300 0.062 0.000 0.999 209 V CB 1.243 33.094 31.823 0.046 0.000 1.049 209 V HN 0.975 nan 8.190 nan 0.000 0.431 210 H N 0.702 119.914 119.070 0.236 0.000 2.622 210 H HA 0.680 5.227 4.556 -0.016 0.000 0.363 210 H C -0.370 175.061 175.328 0.172 0.000 1.151 210 H CA -0.944 55.185 56.048 0.135 0.000 1.184 210 H CB 2.255 31.980 29.762 -0.061 0.000 1.643 210 H HN 0.831 nan 8.280 nan 0.000 0.531 211 V N 2.699 122.809 119.914 0.327 0.000 2.720 211 V HA -0.056 4.052 4.120 -0.019 0.000 0.307 211 V C -0.096 176.122 176.094 0.208 0.000 1.071 211 V CA 0.539 62.985 62.300 0.243 0.000 1.199 211 V CB 0.643 32.612 31.823 0.243 0.000 0.900 211 V HN 0.760 nan 8.190 nan 0.000 0.494 212 S N 7.172 122.976 115.700 0.173 0.000 2.601 212 S HA 0.498 4.957 4.470 -0.019 0.000 0.271 212 S C -2.292 172.400 174.600 0.154 0.000 1.305 212 S CA -0.659 57.627 58.200 0.143 0.000 1.022 212 S CB 1.164 64.428 63.200 0.106 0.000 0.940 212 S HN 0.838 nan 8.310 nan 0.000 0.525 213 P HA 0.494 nan 4.420 nan 0.000 0.275 213 P C -0.239 177.114 177.300 0.089 0.000 1.227 213 P CA -0.179 62.973 63.100 0.085 0.000 0.781 213 P CB 0.623 32.352 31.700 0.048 0.000 0.906 214 G N 0.270 109.117 108.800 0.079 0.000 2.684 214 G HA2 0.577 4.526 3.960 -0.019 0.000 0.290 214 G HA3 0.577 4.526 3.960 -0.019 0.000 0.290 214 G C -1.445 173.454 174.900 -0.002 0.000 1.425 214 G CA -0.664 44.480 45.100 0.073 0.000 0.822 214 G HN 0.536 nan 8.290 nan 0.000 0.482 215 A N 0.012 122.820 122.820 -0.019 0.000 2.477 215 A HA 0.541 4.849 4.320 -0.019 0.000 0.246 215 A C 1.354 178.888 177.584 -0.083 0.000 1.078 215 A CA 0.292 52.296 52.037 -0.054 0.000 0.770 215 A CB -0.414 18.547 19.000 -0.064 0.000 1.011 215 A HN 1.692 nan 8.150 nan 0.000 0.494 216 L N 0.524 121.668 121.223 -0.131 0.000 4.001 216 L HA -0.320 4.008 4.340 -0.019 0.000 0.413 216 L C 1.154 177.812 176.870 -0.353 0.000 1.185 216 L CA 0.691 55.404 54.840 -0.211 0.000 0.963 216 L CB -1.802 40.191 42.059 -0.110 0.000 1.976 216 L HN 1.008 nan 8.230 nan 0.000 0.939 217 D N 0.215 120.366 120.400 -0.414 0.000 2.117 217 D HA -0.123 4.505 4.640 -0.019 0.000 0.198 217 D C 1.966 177.857 176.300 -0.683 0.000 0.982 217 D CA 1.370 54.856 54.000 -0.857 0.000 0.828 217 D CB -0.079 40.409 40.800 -0.521 0.000 0.967 217 D HN 0.429 nan 8.370 nan 0.000 0.464 218 A N 0.739 123.325 122.820 -0.390 0.000 1.940 218 A HA -0.222 4.087 4.320 -0.019 0.000 0.219 218 A C 2.054 179.452 177.584 -0.310 0.000 1.176 218 A CA 1.934 53.828 52.037 -0.238 0.000 0.631 218 A CB -0.622 18.326 19.000 -0.087 0.000 0.814 218 A HN 0.224 nan 8.150 nan 0.000 0.446 219 E N -0.610 119.215 120.200 -0.624 0.000 2.216 219 E HA 0.218 4.557 4.350 -0.019 0.000 0.192 219 E C 1.848 178.303 176.600 -0.243 0.000 0.988 219 E CA 1.052 57.041 56.400 -0.685 0.000 0.834 219 E CB -0.164 29.031 29.700 -0.841 0.000 0.772 219 E HN 0.592 nan 8.360 nan 0.000 0.479 220 A N -0.294 122.380 122.820 -0.243 0.000 2.055 220 A HA 0.129 4.438 4.320 -0.019 0.000 0.205 220 A C 0.604 178.262 177.584 0.124 0.000 1.235 220 A CA 0.362 52.382 52.037 -0.029 0.000 0.822 220 A CB 0.056 19.094 19.000 0.063 0.000 0.903 220 A HN 0.359 nan 8.150 nan 0.000 0.473 221 Y N -3.698 116.626 120.300 0.040 0.000 2.990 221 Y HA 0.535 5.073 4.550 -0.020 0.000 0.240 221 Y C 0.659 176.587 175.900 0.047 0.000 1.060 221 Y CA -0.481 57.658 58.100 0.065 0.000 1.167 221 Y CB -0.304 38.200 38.460 0.073 0.000 1.242 221 Y HN -0.002 nan 8.280 nan 0.000 0.650 222 G N 0.458 109.216 108.800 -0.071 0.000 3.324 222 G HA2 0.364 4.313 3.960 -0.019 0.000 0.251 222 G HA3 0.364 4.313 3.960 -0.019 0.000 0.251 222 G C -0.377 174.511 174.900 -0.019 0.000 1.072 222 G CA -0.031 45.039 45.100 -0.049 0.000 0.787 222 G HN 0.130 nan 8.290 nan 0.000 0.537 223 V N 0.838 120.745 119.914 -0.013 0.000 2.583 223 V HA 0.395 4.503 4.120 -0.019 0.000 0.287 223 V C -0.262 175.769 176.094 -0.105 0.000 1.051 223 V CA -0.355 61.886 62.300 -0.097 0.000 1.010 223 V CB 1.343 33.026 31.823 -0.233 0.000 0.988 223 V HN 0.116 nan 8.190 nan 0.000 0.478 224 K N 2.627 122.938 120.400 -0.150 0.000 2.270 224 K HA 0.786 5.095 4.320 -0.019 0.000 0.255 224 K C -0.470 176.050 176.600 -0.134 0.000 0.936 224 K CA -0.164 56.041 56.287 -0.137 0.000 0.809 224 K CB 1.973 34.322 32.500 -0.253 0.000 1.131 224 K HN 0.713 nan 8.250 nan 0.000 0.427 225 S N 0.222 115.900 115.700 -0.036 0.000 2.625 225 S HA 0.626 5.085 4.470 -0.019 0.000 0.271 225 S C -1.172 173.508 174.600 0.132 0.000 1.161 225 S CA -0.715 57.462 58.200 -0.039 0.000 0.820 225 S CB 0.946 64.080 63.200 -0.111 0.000 1.137 225 S HN 0.675 nan 8.310 nan 0.000 0.470 226 T N 0.231 114.851 114.554 0.110 0.000 2.944 226 T HA 0.525 4.864 4.350 -0.019 0.000 0.284 226 T C 1.222 176.028 174.700 0.176 0.000 1.010 226 T CA -0.560 61.644 62.100 0.174 0.000 1.025 226 T CB 0.847 69.754 68.868 0.065 0.000 1.079 226 T HN 0.440 nan 8.240 nan 0.000 0.516 227 I N 0.659 121.345 120.570 0.194 0.000 2.493 227 I HA -0.036 4.122 4.170 -0.019 0.000 0.254 227 I C 2.300 178.528 176.117 0.184 0.000 1.160 227 I CA 1.416 62.836 61.300 0.198 0.000 1.445 227 I CB -0.622 37.514 38.000 0.226 0.000 1.086 227 I HN 0.818 nan 8.210 nan 0.000 0.433 228 E N -0.040 120.158 120.200 -0.002 0.000 2.047 228 E HA -0.212 4.127 4.350 -0.019 0.000 0.191 228 E C 1.692 178.365 176.600 0.121 0.000 0.987 228 E CA 1.392 57.774 56.400 -0.030 0.000 0.799 228 E CB -0.133 29.421 29.700 -0.243 0.000 0.752 228 E HN 0.469 nan 8.360 nan 0.000 0.449 229 D N 0.166 120.615 120.400 0.082 0.000 2.144 229 D HA -0.123 4.506 4.640 -0.019 0.000 0.199 229 D C 1.837 178.249 176.300 0.186 0.000 0.984 229 D CA 0.910 54.961 54.000 0.084 0.000 0.834 229 D CB -0.014 40.768 40.800 -0.031 0.000 0.955 229 D HN 0.069 nan 8.370 nan 0.000 0.465 230 M N 0.297 120.028 119.600 0.217 0.000 2.213 230 M HA -0.015 4.453 4.480 -0.019 0.000 0.263 230 M C 2.206 178.695 176.300 0.315 0.000 1.062 230 M CA 0.693 56.185 55.300 0.321 0.000 1.105 230 M CB -1.057 31.717 32.600 0.290 0.000 1.385 230 M HN -0.020 nan 8.290 nan 0.000 0.417 231 A N -0.255 122.726 122.820 0.268 0.000 1.933 231 A HA -0.178 4.131 4.320 -0.019 0.000 0.218 231 A C 2.388 180.055 177.584 0.138 0.000 1.175 231 A CA 1.720 53.878 52.037 0.200 0.000 0.628 231 A CB -0.652 18.508 19.000 0.265 0.000 0.814 231 A HN 0.455 nan 8.150 nan 0.000 0.444 232 R N -1.378 119.230 120.500 0.179 0.000 2.092 232 R HA -0.147 4.181 4.340 -0.019 0.000 0.231 232 R C 2.136 178.549 176.300 0.188 0.000 1.119 232 R CA 1.399 57.584 56.100 0.140 0.000 0.970 232 R CB -0.365 30.019 30.300 0.140 0.000 0.864 232 R HN 0.835 nan 8.270 nan 0.000 0.440 233 W N 0.498 121.827 121.300 0.048 0.000 2.358 233 W HA -0.206 4.443 4.660 -0.018 0.000 0.303 233 W C 1.382 177.864 176.519 -0.062 0.000 1.208 233 W CA 1.202 58.573 57.345 0.043 0.000 1.274 233 W CB -0.036 29.499 29.460 0.125 0.000 1.138 233 W HN -0.042 nan 8.180 nan 0.000 0.515 234 V N 1.481 121.352 119.914 -0.071 0.000 2.343 234 V HA -0.341 3.767 4.120 -0.019 0.000 0.247 234 V C 2.371 178.159 176.094 -0.510 0.000 1.051 234 V CA 2.288 64.348 62.300 -0.400 0.000 1.036 234 V CB -1.048 30.663 31.823 -0.187 0.000 0.654 234 V HN 0.272 nan 8.190 nan 0.000 0.451 235 Q N -0.183 119.455 119.800 -0.269 0.000 2.124 235 Q HA -0.164 4.164 4.340 -0.019 0.000 0.202 235 Q C 2.485 178.309 176.000 -0.294 0.000 0.977 235 Q CA 1.854 57.504 55.803 -0.254 0.000 0.850 235 Q CB -0.305 28.353 28.738 -0.133 0.000 0.901 235 Q HN 0.595 nan 8.270 nan 0.000 0.429 236 S N 1.119 116.662 115.700 -0.262 0.000 2.368 236 S HA -0.098 4.361 4.470 -0.019 0.000 0.225 236 S C 1.577 175.933 174.600 -0.408 0.000 1.030 236 S CA 0.992 59.044 58.200 -0.247 0.000 0.999 236 S CB -0.206 62.916 63.200 -0.129 0.000 0.844 236 S HN 0.386 nan 8.310 nan 0.000 0.459 237 N N 1.023 119.313 118.700 -0.682 0.000 2.396 237 N HA 0.105 4.833 4.740 -0.019 0.000 0.180 237 N C 1.531 176.542 175.510 -0.832 0.000 1.028 237 N CA 0.512 53.062 53.050 -0.834 0.000 0.893 237 N CB -0.108 37.656 38.487 -1.206 0.000 0.967 237 N HN 0.345 nan 8.380 nan 0.000 0.440 238 L N 0.456 121.202 121.223 -0.796 0.000 2.131 238 L HA 0.001 4.330 4.340 -0.019 0.000 0.206 238 L C 0.475 177.158 176.870 -0.311 0.000 1.087 238 L CA 1.054 55.566 54.840 -0.547 0.000 0.767 238 L CB 0.154 41.938 42.059 -0.458 0.000 0.917 238 L HN -0.082 nan 8.230 nan 0.000 0.441 239 K N -0.125 120.109 120.400 -0.277 0.000 2.753 239 K HA 0.203 4.512 4.320 -0.019 0.000 0.185 239 K C -1.927 174.579 176.600 -0.157 0.000 1.071 239 K CA -1.190 54.987 56.287 -0.183 0.000 0.999 239 K CB 1.405 33.815 32.500 -0.150 0.000 1.244 239 K HN -0.105 nan 8.250 nan 0.000 0.594 240 P HA -0.149 nan 4.420 nan 0.000 0.220 240 P C 1.100 178.355 177.300 -0.075 0.000 1.148 240 P CA 0.893 63.926 63.100 -0.113 0.000 0.803 240 P CB 0.285 31.924 31.700 -0.101 0.000 0.782 241 L N -0.248 120.931 121.223 -0.073 0.000 2.353 241 L HA -0.100 4.229 4.340 -0.019 0.000 0.220 241 L C 1.453 178.294 176.870 -0.049 0.000 1.133 241 L CA 1.155 55.963 54.840 -0.054 0.000 0.798 241 L CB -0.841 41.186 42.059 -0.054 0.000 0.922 241 L HN -0.076 nan 8.230 nan 0.000 0.445 242 D N -0.140 120.224 120.400 -0.059 0.000 2.339 242 D HA 0.205 4.833 4.640 -0.019 0.000 0.217 242 D C 0.635 176.912 176.300 -0.038 0.000 1.050 242 D CA 0.349 54.319 54.000 -0.050 0.000 0.856 242 D CB 0.290 41.054 40.800 -0.060 0.000 0.922 242 D HN 0.227 nan 8.370 nan 0.000 0.518 243 I N 0.790 121.339 120.570 -0.035 0.000 2.342 243 I HA 0.090 4.249 4.170 -0.019 0.000 0.291 243 I C 1.856 177.966 176.117 -0.012 0.000 1.010 243 I CA -0.259 61.031 61.300 -0.018 0.000 1.308 243 I CB 1.260 39.253 38.000 -0.011 0.000 1.400 243 I HN -0.091 nan 8.210 nan 0.000 0.488 244 N N 4.293 122.989 118.700 -0.007 0.000 2.142 244 N HA -0.097 4.632 4.740 -0.019 0.000 0.186 244 N C 1.105 176.613 175.510 -0.004 0.000 1.023 244 N CA 1.309 54.355 53.050 -0.007 0.000 0.852 244 N CB -0.441 nan 38.487 nan 0.000 0.998 244 N HN 0.795 nan 8.380 nan 0.000 0.424 245 E N 0.534 120.735 120.200 0.002 0.000 2.292 245 E HA 0.459 4.797 4.350 -0.019 0.000 0.265 245 E C 1.483 178.086 176.600 0.004 0.000 1.093 245 E CA 0.309 56.711 56.400 0.003 0.000 0.922 245 E CB -0.874 28.831 29.700 0.008 0.000 1.001 245 E HN 0.999 nan 8.360 nan 0.000 0.444 246 K N 1.391 121.791 120.400 0.001 0.000 2.044 246 K HA -0.219 4.090 4.320 -0.019 0.000 0.210 246 K C 2.491 179.095 176.600 0.008 0.000 1.049 246 K CA 2.580 58.868 56.287 0.002 0.000 0.927 246 K CB -1.400 31.100 32.500 -0.001 0.000 0.713 246 K HN 0.984 nan 8.250 nan 0.000 0.443 247 T N -0.856 113.703 114.554 0.009 0.000 2.867 247 T HA -0.060 4.279 4.350 -0.019 0.000 0.268 247 T C 1.985 176.701 174.700 0.027 0.000 1.057 247 T CA 1.282 63.392 62.100 0.015 0.000 1.136 247 T CB -0.195 68.677 68.868 0.008 0.000 0.874 247 T HN 0.217 nan 8.240 nan 0.000 0.466 248 L N 1.201 122.441 121.223 0.029 0.000 2.056 248 L HA 0.097 4.425 4.340 -0.019 0.000 0.207 248 L C 2.796 179.694 176.870 0.046 0.000 1.078 248 L CA 1.756 56.626 54.840 0.051 0.000 0.749 248 L CB -1.095 40.998 42.059 0.057 0.000 0.901 248 L HN 0.376 nan 8.230 nan 0.000 0.433 249 Q N -0.920 118.895 119.800 0.024 0.000 2.061 249 Q HA -0.285 4.044 4.340 -0.019 0.000 0.204 249 Q C 2.159 178.166 176.000 0.012 0.000 0.984 249 Q CA 2.320 58.127 55.803 0.006 0.000 0.846 249 Q CB -0.108 28.627 28.738 -0.005 0.000 0.902 249 Q HN 0.673 nan 8.270 nan 0.000 0.421 250 Q N -0.835 118.978 119.800 0.021 0.000 2.079 250 Q HA -0.090 4.239 4.340 -0.019 0.000 0.200 250 Q C 2.094 178.127 176.000 0.054 0.000 0.974 250 Q CA 1.087 56.907 55.803 0.029 0.000 0.840 250 Q CB -0.249 28.506 28.738 0.029 0.000 0.898 250 Q HN 0.559 nan 8.270 nan 0.000 0.430 251 G N 1.225 110.065 108.800 0.067 0.000 2.442 251 G HA2 -0.247 3.701 3.960 -0.019 0.000 0.219 251 G HA3 -0.247 3.701 3.960 -0.019 0.000 0.219 251 G C 1.415 176.391 174.900 0.126 0.000 1.141 251 G CA 0.698 45.859 45.100 0.102 0.000 0.763 251 G HN 0.227 nan 8.290 nan 0.000 0.554 252 I N -0.043 120.583 120.570 0.094 0.000 2.252 252 I HA -0.179 3.980 4.170 -0.019 0.000 0.245 252 I C 3.011 179.165 176.117 0.061 0.000 1.102 252 I CA 1.098 62.442 61.300 0.074 0.000 1.385 252 I CB -0.207 37.782 38.000 -0.017 0.000 1.064 252 I HN 0.227 nan 8.210 nan 0.000 0.414 253 Q N 0.348 120.169 119.800 0.035 0.000 2.119 253 Q HA -0.147 4.181 4.340 -0.019 0.000 0.201 253 Q C 2.357 178.391 176.000 0.057 0.000 0.972 253 Q CA 1.262 57.076 55.803 0.019 0.000 0.847 253 Q CB -0.007 28.731 28.738 -0.000 0.000 0.903 253 Q HN 0.521 nan 8.270 nan 0.000 0.433 254 L N -0.203 121.081 121.223 0.100 0.000 2.093 254 L HA -0.128 4.201 4.340 -0.019 0.000 0.208 254 L C 2.367 179.388 176.870 0.253 0.000 1.085 254 L CA 0.809 55.746 54.840 0.161 0.000 0.755 254 L CB -0.470 41.692 42.059 0.172 0.000 0.904 254 L HN 0.215 nan 8.230 nan 0.000 0.435 255 A N -0.789 122.183 122.820 0.254 0.000 2.067 255 A HA -0.187 4.121 4.320 -0.019 0.000 0.219 255 A C 2.045 179.858 177.584 0.382 0.000 1.158 255 A CA 1.157 53.400 52.037 0.344 0.000 0.661 255 A CB -0.254 18.977 19.000 0.385 0.000 0.801 255 A HN 0.488 nan 8.150 nan 0.000 0.452 256 Q N -0.004 119.935 119.800 0.231 0.000 2.319 256 Q HA 0.171 4.500 4.340 -0.019 0.000 0.202 256 Q C -0.031 175.981 176.000 0.019 0.000 0.896 256 Q CA -0.287 55.587 55.803 0.118 0.000 0.942 256 Q CB 0.342 29.073 28.738 -0.011 0.000 1.083 256 Q HN 0.508 nan 8.270 nan 0.000 0.510 257 S N 0.838 116.520 115.700 -0.030 0.000 2.593 257 S HA 0.228 4.687 4.470 -0.019 0.000 0.269 257 S C 0.073 174.430 174.600 -0.405 0.000 1.334 257 S CA -0.234 57.797 58.200 -0.283 0.000 1.015 257 S CB 0.610 63.533 63.200 -0.462 0.000 0.912 257 S HN 0.220 nan 8.310 nan 0.000 0.541 258 R N 1.393 121.646 120.500 -0.411 0.000 2.204 258 R HA 0.234 4.562 4.340 -0.019 0.000 0.341 258 R C -0.353 175.745 176.300 -0.336 0.000 1.035 258 R CA -0.125 55.836 56.100 -0.232 0.000 0.887 258 R CB 0.327 30.506 30.300 -0.203 0.000 1.114 258 R HN 0.673 nan 8.270 nan 0.000 0.473 259 Y N 0.735 121.048 120.300 0.022 0.000 2.436 259 Y HA 0.117 4.656 4.550 -0.019 0.000 0.288 259 Y C 0.134 175.735 175.900 -0.498 0.000 1.112 259 Y CA 0.366 58.320 58.100 -0.243 0.000 1.220 259 Y CB 0.461 38.797 38.460 -0.206 0.000 1.073 259 Y HN 0.460 nan 8.280 nan 0.000 0.552 260 W N -0.480 120.992 121.300 0.286 0.000 3.118 260 W HA 0.544 5.193 4.660 -0.019 0.000 0.328 260 W C -0.949 175.686 176.519 0.193 0.000 1.239 260 W CA -1.075 56.398 57.345 0.214 0.000 1.176 260 W CB 1.067 30.642 29.460 0.192 0.000 1.433 260 W HN -0.460 nan 8.180 nan 0.000 0.562 261 Q N 1.254 121.269 119.800 0.358 0.000 2.337 261 Q HA 0.606 4.935 4.340 -0.019 0.000 0.270 261 Q C -1.300 174.726 176.000 0.044 0.000 1.043 261 Q CA -0.421 55.422 55.803 0.066 0.000 0.794 261 Q CB 2.317 31.024 28.738 -0.053 0.000 1.281 261 Q HN 0.430 nan 8.270 nan 0.000 0.446 262 T N 3.133 117.667 114.554 -0.033 0.000 2.963 262 T HA 0.595 4.934 4.350 -0.019 0.000 0.328 262 T C 0.425 175.079 174.700 -0.077 0.000 1.048 262 T CA 0.771 62.856 62.100 -0.025 0.000 1.033 262 T CB 0.351 69.226 68.868 0.011 0.000 1.010 262 T HN 1.042 nan 8.240 nan 0.000 0.469 263 G N 5.162 113.911 108.800 -0.085 0.000 2.543 263 G HA2 -0.256 3.692 3.960 -0.019 0.000 0.286 263 G HA3 -0.256 3.692 3.960 -0.019 0.000 0.286 263 G C 0.381 175.192 174.900 -0.148 0.000 1.153 263 G CA 0.565 45.610 45.100 -0.091 0.000 0.968 263 G HN 0.635 nan 8.290 nan 0.000 0.544 264 D N 0.900 121.222 120.400 -0.130 0.000 2.369 264 D HA 0.189 4.818 4.640 -0.019 0.000 0.211 264 D C 1.166 177.361 176.300 -0.174 0.000 1.077 264 D CA 0.208 54.124 54.000 -0.141 0.000 0.842 264 D CB 0.259 41.017 40.800 -0.070 0.000 0.947 264 D HN 0.361 nan 8.370 nan 0.000 0.509 265 M N 0.779 120.280 119.600 -0.166 0.000 2.363 265 M HA 0.275 4.744 4.480 -0.019 0.000 0.343 265 M C -1.546 174.656 176.300 -0.162 0.000 1.165 265 M CA -0.437 54.839 55.300 -0.041 0.000 1.046 265 M CB 1.291 33.948 32.600 0.095 0.000 1.648 265 M HN -0.221 nan 8.290 nan 0.000 0.452 266 Y N 1.899 122.314 120.300 0.191 0.000 2.393 266 Y HA 0.400 4.939 4.550 -0.019 0.000 0.341 266 Y C -0.240 175.821 175.900 0.269 0.000 0.988 266 Y CA -0.651 57.572 58.100 0.206 0.000 1.078 266 Y CB 1.586 40.132 38.460 0.144 0.000 1.203 266 Y HN 0.584 nan 8.280 nan 0.000 0.453 267 Q N 1.813 121.903 119.800 0.482 0.000 2.278 267 Q HA 0.602 4.931 4.340 -0.019 0.000 0.257 267 Q C -0.100 176.210 176.000 0.517 0.000 0.928 267 Q CA -0.228 55.868 55.803 0.487 0.000 0.932 267 Q CB 1.293 30.346 28.738 0.524 0.000 1.221 267 Q HN 0.895 nan 8.270 nan 0.000 0.434 268 G N 2.714 111.792 108.800 0.464 0.000 2.890 268 G HA2 0.504 4.453 3.960 -0.019 0.000 0.189 268 G HA3 0.504 4.453 3.960 -0.019 0.000 0.189 268 G C -1.008 174.121 174.900 0.382 0.000 1.342 268 G CA -0.836 44.569 45.100 0.509 0.000 1.026 268 G HN 0.579 nan 8.290 nan 0.000 0.579 269 L N 1.193 122.605 121.223 0.316 0.000 2.287 269 L HA 0.474 4.802 4.340 -0.019 0.000 0.280 269 L C 1.306 178.241 176.870 0.108 0.000 1.055 269 L CA 0.399 55.284 54.840 0.076 0.000 0.863 269 L CB 0.521 42.606 42.059 0.044 0.000 1.245 269 L HN 1.053 nan 8.230 nan 0.000 0.432 270 G N 1.997 110.835 108.800 0.063 0.000 3.909 270 G HA2 -0.294 3.655 3.960 -0.019 0.000 0.218 270 G HA3 -0.294 3.655 3.960 -0.019 0.000 0.218 270 G C -0.008 174.948 174.900 0.092 0.000 1.404 270 G CA -0.251 44.871 45.100 0.036 0.000 0.905 270 G HN 0.496 nan 8.290 nan 0.000 0.589 271 W N 2.164 123.588 121.300 0.206 0.000 2.112 271 W HA 0.588 5.237 4.660 -0.018 0.000 0.349 271 W C 0.792 177.442 176.519 0.219 0.000 1.289 271 W CA -0.127 57.325 57.345 0.179 0.000 1.256 271 W CB 0.406 29.944 29.460 0.129 0.000 1.148 271 W HN 0.343 nan 8.180 nan 0.000 0.590 272 E N 1.193 121.713 120.200 0.533 0.000 2.288 272 E HA 0.577 4.916 4.350 -0.019 0.000 0.268 272 E C -0.868 176.026 176.600 0.491 0.000 0.885 272 E CA -1.085 55.597 56.400 0.469 0.000 0.767 272 E CB 1.854 31.796 29.700 0.403 0.000 1.220 272 E HN 0.166 nan 8.360 nan 0.000 0.427 273 M N 1.671 121.526 119.600 0.424 0.000 2.593 273 M HA 0.545 5.013 4.480 -0.019 0.000 0.290 273 M C -1.606 174.940 176.300 0.411 0.000 1.244 273 M CA -0.425 55.077 55.300 0.337 0.000 0.857 273 M CB 1.746 34.467 32.600 0.200 0.000 1.738 273 M HN 0.324 nan 8.290 nan 0.000 0.461 274 L N 0.074 121.507 121.223 0.351 0.000 2.424 274 L HA 0.515 4.844 4.340 -0.019 0.000 0.258 274 L C -0.959 176.097 176.870 0.311 0.000 0.995 274 L CA -0.686 54.363 54.840 0.348 0.000 0.821 274 L CB 2.042 44.216 42.059 0.192 0.000 1.383 274 L HN 0.553 nan 8.230 nan 0.000 0.410 275 D N 0.936 121.510 120.400 0.290 0.000 2.414 275 D HA 0.001 4.629 4.640 -0.019 0.000 0.242 275 D C -0.980 175.466 176.300 0.243 0.000 1.129 275 D CA 0.216 54.343 54.000 0.212 0.000 0.885 275 D CB 1.239 42.134 40.800 0.158 0.000 1.198 275 D HN 0.366 nan 8.370 nan 0.000 0.437 276 W N 4.506 125.863 121.300 0.095 0.000 2.520 276 W HA 0.294 4.942 4.660 -0.019 0.000 0.323 276 W C -2.209 174.362 176.519 0.086 0.000 1.062 276 W CA -1.634 55.785 57.345 0.122 0.000 1.215 276 W CB 1.133 30.680 29.460 0.145 0.000 1.340 276 W HN 0.287 nan 8.180 nan 0.000 0.516 295 A N 3.361 126.221 122.820 0.067 0.000 2.354 295 A HA 0.737 5.045 4.320 -0.019 0.000 0.281 295 A C 0.186 177.706 177.584 -0.106 0.000 1.174 295 A CA -0.232 51.814 52.037 0.015 0.000 0.828 295 A CB 0.245 19.296 19.000 0.083 0.000 1.099 295 A HN 0.623 nan 8.150 nan 0.000 0.516 296 R N 2.779 123.191 120.500 -0.146 0.000 2.513 296 R HA 0.431 4.759 4.340 -0.019 0.000 0.301 296 R C -3.170 173.007 176.300 -0.205 0.000 0.968 296 R CA -2.200 53.815 56.100 -0.141 0.000 0.872 296 R CB 1.614 31.872 30.300 -0.070 0.000 1.177 296 R HN 0.396 nan 8.270 nan 0.000 0.444 297 P HA 0.048 nan 4.420 nan 0.000 0.271 297 P C -0.393 176.845 177.300 -0.104 0.000 1.216 297 P CA -0.263 62.722 63.100 -0.192 0.000 0.771 297 P CB 0.776 32.389 31.700 -0.145 0.000 0.864 298 V N 0.246 120.112 119.914 -0.080 0.000 2.864 298 V HA 0.593 4.701 4.120 -0.019 0.000 0.314 298 V C -0.368 175.835 176.094 0.182 0.000 1.073 298 V CA -1.129 61.197 62.300 0.045 0.000 0.956 298 V CB 2.149 33.976 31.823 0.005 0.000 1.023 298 V HN 0.321 nan 8.190 nan 0.000 0.435 299 K N 2.448 122.996 120.400 0.247 0.000 2.185 299 K HA 0.780 5.089 4.320 -0.019 0.000 0.269 299 K C -0.036 176.793 176.600 0.382 0.000 0.987 299 K CA -0.316 56.120 56.287 0.249 0.000 0.865 299 K CB 1.609 34.194 32.500 0.141 0.000 1.090 299 K HN 1.183 nan 8.250 nan 0.000 0.450 300 A N 5.081 128.091 122.820 0.316 0.000 2.401 300 A HA 0.329 4.638 4.320 -0.019 0.000 0.259 300 A C -0.138 177.414 177.584 -0.053 0.000 1.103 300 A CA -0.488 51.556 52.037 0.012 0.000 0.789 300 A CB 0.007 18.954 19.000 -0.088 0.000 1.035 300 A HN 0.797 nan 8.150 nan 0.000 0.491 301 I N 2.631 123.103 120.570 -0.163 0.000 2.291 301 I HA 0.208 4.367 4.170 -0.019 0.000 0.290 301 I C -0.183 175.852 176.117 -0.135 0.000 1.050 301 I CA 0.171 61.422 61.300 -0.082 0.000 1.245 301 I CB 1.137 39.106 38.000 -0.052 0.000 1.405 301 I HN 0.522 nan 8.210 nan 0.000 0.478 302 T N 6.756 121.262 114.554 -0.081 0.000 2.842 302 T HA 0.421 4.760 4.350 -0.019 0.000 0.308 302 T C -1.713 172.959 174.700 -0.047 0.000 1.041 302 T CA -0.937 61.121 62.100 -0.071 0.000 0.964 302 T CB 1.014 69.855 68.868 -0.045 0.000 0.972 302 T HN 0.468 nan 8.240 nan 0.000 0.460 303 P HA 0.514 nan 4.420 nan 0.000 0.278 303 P C -3.009 174.226 177.300 -0.108 0.000 1.266 303 P CA -1.972 61.087 63.100 -0.068 0.000 0.807 303 P CB 0.037 31.709 31.700 -0.046 0.000 1.094 304 P HA 0.056 nan 4.420 nan 0.000 0.265 304 P C -0.332 176.824 177.300 -0.239 0.000 1.187 304 P CA 0.455 63.392 63.100 -0.272 0.000 0.766 304 P CB -0.020 31.411 31.700 -0.449 0.000 0.820 305 T N 5.101 119.503 114.554 -0.254 0.000 2.780 305 T HA 0.284 4.623 4.350 -0.019 0.000 0.294 305 T C -2.195 172.372 174.700 -0.221 0.000 0.949 305 T CA -1.234 60.744 62.100 -0.203 0.000 1.074 305 T CB 0.024 68.769 68.868 -0.205 0.000 0.910 305 T HN 0.256 nan 8.240 nan 0.000 0.501 306 P HA 0.193 nan 4.420 nan 0.000 0.267 306 P C -0.367 176.855 177.300 -0.130 0.000 1.200 306 P CA -0.426 62.594 63.100 -0.133 0.000 0.772 306 P CB 0.279 31.926 31.700 -0.089 0.000 0.855 307 A N 2.873 125.627 122.820 -0.110 0.000 2.600 307 A HA -0.001 4.308 4.320 -0.019 0.000 0.253 307 A C 0.173 177.697 177.584 -0.099 0.000 0.997 307 A CA 0.397 52.374 52.037 -0.099 0.000 0.820 307 A CB -0.814 18.142 19.000 -0.072 0.000 0.888 307 A HN 0.375 nan 8.150 nan 0.000 0.508 308 V N 5.916 125.763 119.914 -0.111 0.000 2.383 308 V HA 0.171 4.280 4.120 -0.019 0.000 0.275 308 V C 1.473 177.527 176.094 -0.066 0.000 1.036 308 V CA -0.441 61.804 62.300 -0.092 0.000 0.889 308 V CB 1.024 32.778 31.823 -0.115 0.000 0.985 308 V HN 1.049 nan 8.190 nan 0.000 0.459 309 R N 3.604 124.073 120.500 -0.051 0.000 2.105 309 R HA -0.076 4.253 4.340 -0.019 0.000 0.239 309 R C 1.393 177.680 176.300 -0.021 0.000 1.135 309 R CA 1.443 57.516 56.100 -0.046 0.000 0.967 309 R CB -0.136 30.138 30.300 -0.043 0.000 0.861 309 R HN 0.742 nan 8.270 nan 0.000 0.442 310 A N 1.676 124.512 122.820 0.027 0.000 3.074 310 A HA 0.218 4.527 4.320 -0.019 0.000 0.251 310 A C -0.471 177.222 177.584 0.181 0.000 1.695 310 A CA 0.043 52.158 52.037 0.130 0.000 1.343 310 A CB -0.049 19.042 19.000 0.151 0.000 1.078 310 A HN 0.082 nan 8.150 nan 0.000 0.644 311 S N -0.021 115.741 115.700 0.104 0.000 2.599 311 S HA 0.574 5.032 4.470 -0.019 0.000 0.287 311 S C -1.013 173.650 174.600 0.106 0.000 1.105 311 S CA -0.592 57.686 58.200 0.131 0.000 0.899 311 S CB 1.269 64.465 63.200 -0.007 0.000 1.100 311 S HN 0.662 nan 8.310 nan 0.000 0.482 312 W N 3.462 124.769 121.300 0.011 0.000 2.282 312 W HA 0.559 5.207 4.660 -0.020 0.000 0.322 312 W C -1.887 174.486 176.519 -0.243 0.000 1.011 312 W CA -0.607 56.685 57.345 -0.087 0.000 1.392 312 W CB 0.438 29.963 29.460 0.108 0.000 1.215 312 W HN 0.330 nan 8.180 nan 0.000 0.394 313 V N 7.657 127.120 119.914 -0.753 0.000 2.407 313 V HA 0.393 4.501 4.120 -0.019 0.000 0.278 313 V C 0.089 175.710 176.094 -0.789 0.000 1.037 313 V CA -0.139 61.667 62.300 -0.824 0.000 0.900 313 V CB 0.990 31.860 31.823 -1.588 0.000 0.983 313 V HN 0.662 nan 8.190 nan 0.000 0.459 314 H N 2.563 121.490 119.070 -0.239 0.000 2.948 314 H HA 0.894 5.438 4.556 -0.019 0.000 0.315 314 H C -1.155 174.373 175.328 0.333 0.000 1.360 314 H CA -1.335 54.697 56.048 -0.027 0.000 1.125 314 H CB 2.172 31.946 29.762 0.020 0.000 1.844 314 H HN 0.445 nan 8.280 nan 0.000 0.529 315 K N 1.044 121.483 120.400 0.065 0.000 2.570 315 K HA 0.280 4.589 4.320 -0.019 0.000 0.256 315 K C -1.530 175.105 176.600 0.059 0.000 0.939 315 K CA -0.132 56.162 56.287 0.012 0.000 0.833 315 K CB 2.170 34.689 32.500 0.031 0.000 1.318 315 K HN 0.926 nan 8.250 nan 0.000 0.433 316 T N 0.002 114.636 114.554 0.133 0.000 2.929 316 T HA 0.892 5.231 4.350 -0.019 0.000 0.284 316 T C 0.212 175.012 174.700 0.166 0.000 1.014 316 T CA -0.518 61.742 62.100 0.267 0.000 1.051 316 T CB 1.688 70.673 68.868 0.194 0.000 1.028 316 T HN 0.632 nan 8.240 nan 0.000 0.485 317 G N -0.462 108.446 108.800 0.179 0.000 2.704 317 G HA2 0.808 4.756 3.960 -0.019 0.000 0.293 317 G HA3 0.808 4.756 3.960 -0.019 0.000 0.293 317 G C -1.493 173.506 174.900 0.165 0.000 1.421 317 G CA -0.561 44.643 45.100 0.174 0.000 0.870 317 G HN 1.218 nan 8.290 nan 0.000 0.492 318 A N -0.133 122.787 122.820 0.166 0.000 2.601 318 A HA 0.996 5.304 4.320 -0.019 0.000 0.291 318 A C -0.179 177.505 177.584 0.166 0.000 1.075 318 A CA 0.154 52.294 52.037 0.172 0.000 0.671 318 A CB 1.558 20.623 19.000 0.109 0.000 1.277 318 A HN 2.052 nan 8.150 nan 0.000 0.417 319 T N -2.685 111.996 114.554 0.212 0.000 2.778 319 T HA 0.613 4.952 4.350 -0.019 0.000 0.293 319 T C 1.236 176.051 174.700 0.190 0.000 1.144 319 T CA 0.191 62.397 62.100 0.178 0.000 1.010 319 T CB 0.970 69.997 68.868 0.265 0.000 1.325 319 T HN 1.812 nan 8.240 nan 0.000 0.515 320 G N -0.234 108.658 108.800 0.154 0.000 2.469 320 G HA2 0.134 4.083 3.960 -0.019 0.000 0.220 320 G HA3 0.134 4.083 3.960 -0.019 0.000 0.220 320 G C 1.142 176.131 174.900 0.149 0.000 1.136 320 G CA 0.764 45.940 45.100 0.127 0.000 0.759 320 G HN 1.253 nan 8.290 nan 0.000 0.562 321 G N -1.442 107.492 108.800 0.224 0.000 3.228 321 G HA2 0.480 4.428 3.960 -0.019 0.000 0.245 321 G HA3 0.480 4.428 3.960 -0.019 0.000 0.245 321 G C -0.335 174.536 174.900 -0.047 0.000 1.051 321 G CA -0.466 44.679 45.100 0.076 0.000 0.809 321 G HN 0.196 nan 8.290 nan 0.000 0.531 322 F N -0.430 119.652 119.950 0.220 0.000 2.603 322 F HA 0.739 5.255 4.527 -0.020 0.000 0.317 322 F C 0.365 176.303 175.800 0.230 0.000 1.066 322 F CA -1.158 57.009 58.000 0.277 0.000 0.941 322 F CB 2.386 41.577 39.000 0.318 0.000 1.291 322 F HN 0.013 nan 8.300 nan 0.000 0.472 323 G N 0.463 109.539 108.800 0.460 0.000 2.732 323 G HA2 0.574 4.523 3.960 -0.019 0.000 0.295 323 G HA3 0.574 4.523 3.960 -0.019 0.000 0.295 323 G C -1.606 173.465 174.900 0.285 0.000 1.456 323 G CA -0.722 44.537 45.100 0.265 0.000 1.050 323 G HN 0.778 nan 8.290 nan 0.000 0.525 324 S N 0.677 116.516 115.700 0.231 0.000 2.627 324 S HA 0.865 5.323 4.470 -0.019 0.000 0.283 324 S C -1.553 173.242 174.600 0.324 0.000 1.127 324 S CA -1.008 57.349 58.200 0.262 0.000 0.863 324 S CB 2.479 65.828 63.200 0.247 0.000 1.121 324 S HN 1.182 nan 8.310 nan 0.000 0.479 325 Y N -0.149 120.257 120.300 0.176 0.000 2.521 325 Y HA 0.616 5.154 4.550 -0.019 0.000 0.332 325 Y C -2.001 174.046 175.900 0.245 0.000 1.121 325 Y CA -0.749 57.471 58.100 0.199 0.000 1.037 325 Y CB 1.609 40.188 38.460 0.197 0.000 1.330 325 Y HN 0.799 nan 8.280 nan 0.000 0.452 326 V N 4.119 123.823 119.914 -0.350 0.000 2.760 326 V HA 0.981 5.090 4.120 -0.019 0.000 0.309 326 V C -0.962 174.892 176.094 -0.400 0.000 1.077 326 V CA -0.283 61.941 62.300 -0.127 0.000 0.910 326 V CB 1.579 33.573 31.823 0.286 0.000 1.008 326 V HN 1.019 nan 8.190 nan 0.000 0.424 327 A N 4.549 127.184 122.820 -0.309 0.000 2.517 327 A HA 1.007 5.316 4.320 -0.019 0.000 0.297 327 A C -1.347 175.929 177.584 -0.514 0.000 1.050 327 A CA -0.497 51.178 52.037 -0.603 0.000 0.694 327 A CB 1.702 20.267 19.000 -0.725 0.000 1.277 327 A HN 1.518 nan 8.150 nan 0.000 0.400 328 F N -0.500 118.990 119.950 -0.766 0.000 2.668 328 F HA 0.840 5.355 4.527 -0.019 0.000 0.309 328 F C -1.384 174.036 175.800 -0.633 0.000 1.117 328 F CA -1.308 56.317 58.000 -0.625 0.000 0.951 328 F CB 1.295 39.995 39.000 -0.500 0.000 1.323 328 F HN 0.321 nan 8.300 nan 0.000 0.451 329 I N 2.568 122.955 120.570 -0.305 0.000 2.466 329 I HA 0.310 4.469 4.170 -0.019 0.000 0.279 329 I C -2.138 173.860 176.117 -0.199 0.000 1.033 329 I CA -1.883 59.198 61.300 -0.365 0.000 1.123 329 I CB 1.796 39.421 38.000 -0.625 0.000 1.237 329 I HN 0.377 nan 8.210 nan 0.000 0.460 330 P HA -0.251 nan 4.420 nan 0.000 0.215 330 P C 1.278 178.503 177.300 -0.124 0.000 1.163 330 P CA 1.508 64.554 63.100 -0.090 0.000 0.894 330 P CB 0.116 31.777 31.700 -0.065 0.000 0.791 331 E N -0.703 119.427 120.200 -0.117 0.000 2.463 331 E HA -0.174 4.165 4.350 -0.019 0.000 0.201 331 E C 1.164 177.692 176.600 -0.119 0.000 1.045 331 E CA 0.987 57.332 56.400 -0.092 0.000 0.872 331 E CB -0.463 29.217 29.700 -0.034 0.000 0.797 331 E HN 0.123 nan 8.360 nan 0.000 0.538 332 K N 0.538 120.828 120.400 -0.183 0.000 2.373 332 K HA 0.073 4.382 4.320 -0.019 0.000 0.200 332 K C -0.242 176.233 176.600 -0.208 0.000 1.054 332 K CA 0.459 56.628 56.287 -0.197 0.000 1.065 332 K CB 0.537 32.877 32.500 -0.267 0.000 0.886 332 K HN 0.240 nan 8.250 nan 0.000 0.546 333 E N 0.780 120.865 120.200 -0.192 0.000 2.476 333 E HA -0.237 4.102 4.350 -0.019 0.000 0.251 333 E C -0.486 175.995 176.600 -0.198 0.000 1.130 333 E CA 0.234 56.520 56.400 -0.191 0.000 0.736 333 E CB -1.853 27.734 29.700 -0.187 0.000 1.298 333 E HN 0.014 nan 8.360 nan 0.000 0.400 334 L N 0.005 121.110 121.223 -0.195 0.000 2.365 334 L HA 0.818 5.147 4.340 -0.019 0.000 0.273 334 L C 0.218 177.005 176.870 -0.139 0.000 1.000 334 L CA 0.259 55.003 54.840 -0.160 0.000 0.819 334 L CB 2.042 43.987 42.059 -0.191 0.000 1.284 334 L HN 0.121 nan 8.230 nan 0.000 0.418 335 G N 4.186 112.939 108.800 -0.078 0.000 2.623 335 G HA2 0.617 4.566 3.960 -0.019 0.000 0.290 335 G HA3 0.617 4.566 3.960 -0.019 0.000 0.290 335 G C -2.206 172.695 174.900 0.001 0.000 1.437 335 G CA -0.442 44.622 45.100 -0.059 0.000 0.798 335 G HN 0.790 nan 8.290 nan 0.000 0.488 336 I N -0.279 120.302 120.570 0.019 0.000 2.827 336 I HA 0.700 4.859 4.170 -0.019 0.000 0.298 336 I C -1.387 174.810 176.117 0.133 0.000 1.235 336 I CA -1.012 60.347 61.300 0.098 0.000 1.021 336 I CB 2.375 40.454 38.000 0.132 0.000 1.259 336 I HN 0.407 nan 8.210 nan 0.000 0.427 337 V N 6.906 126.933 119.914 0.188 0.000 2.686 337 V HA 0.536 4.644 4.120 -0.019 0.000 0.306 337 V C -0.635 175.603 176.094 0.240 0.000 1.065 337 V CA -0.453 61.975 62.300 0.214 0.000 0.894 337 V CB 1.942 33.899 31.823 0.224 0.000 1.004 337 V HN 0.641 nan 8.190 nan 0.000 0.424 338 M N 6.003 125.757 119.600 0.256 0.000 2.197 338 M HA 0.639 5.108 4.480 -0.019 0.000 0.301 338 M C -1.413 174.990 176.300 0.172 0.000 0.987 338 M CA -0.208 55.237 55.300 0.242 0.000 0.921 338 M CB 2.091 34.880 32.600 0.315 0.000 1.569 338 M HN 0.373 nan 8.290 nan 0.000 0.431 339 L N 2.752 123.976 121.223 0.002 0.000 2.381 339 L HA 0.990 5.319 4.340 -0.019 0.000 0.274 339 L C -0.553 176.133 176.870 -0.306 0.000 0.988 339 L CA -0.735 53.959 54.840 -0.244 0.000 0.824 339 L CB 1.896 43.506 42.059 -0.748 0.000 1.263 339 L HN 0.821 nan 8.230 nan 0.000 0.410 340 A N 1.921 124.807 122.820 0.111 0.000 2.475 340 A HA 0.607 4.916 4.320 -0.019 0.000 0.301 340 A C -0.491 177.438 177.584 0.575 0.000 1.059 340 A CA -0.737 51.506 52.037 0.343 0.000 0.710 340 A CB 1.370 20.582 19.000 0.355 0.000 1.288 340 A HN 0.755 nan 8.150 nan 0.000 0.408 341 N N 1.197 120.197 118.700 0.500 0.000 2.758 341 N HA 0.190 4.918 4.740 -0.019 0.000 0.293 341 N C -0.534 174.976 175.510 0.000 0.000 1.273 341 N CA -0.126 52.946 53.050 0.037 0.000 1.022 341 N CB 0.276 38.771 38.487 0.013 0.000 1.334 341 N HN 0.607 nan 8.380 nan 0.000 0.519 342 K N 0.292 120.782 120.400 0.149 0.000 2.561 342 K HA 0.191 4.500 4.320 -0.019 0.000 0.254 342 K C -1.735 175.044 176.600 0.300 0.000 0.942 342 K CA -0.652 55.744 56.287 0.182 0.000 0.818 342 K CB 1.240 33.843 32.500 0.173 0.000 1.306 342 K HN -0.004 nan 8.250 nan 0.000 0.435 343 N N 3.972 122.808 118.700 0.226 0.000 2.402 343 N HA 0.130 4.859 4.740 -0.019 0.000 0.252 343 N C -1.451 174.182 175.510 0.205 0.000 1.118 343 N CA 0.036 53.204 53.050 0.196 0.000 0.945 343 N CB 0.060 38.630 38.487 0.140 0.000 1.147 343 N HN 0.461 nan 8.380 nan 0.000 0.495 344 Y N 1.625 121.972 120.300 0.078 0.000 2.587 344 Y HA 0.741 5.279 4.550 -0.020 0.000 0.337 344 Y C -2.600 173.324 175.900 0.040 0.000 1.065 344 Y CA -3.305 54.825 58.100 0.050 0.000 1.126 344 Y CB -0.435 38.048 38.460 0.039 0.000 1.279 344 Y HN 0.325 nan 8.280 nan 0.000 0.489 345 P HA -0.039 nan 4.420 nan 0.000 0.259 345 P C 0.233 177.434 177.300 -0.165 0.000 1.163 345 P CA 0.557 63.629 63.100 -0.046 0.000 0.760 345 P CB 0.626 32.350 31.700 0.039 0.000 0.762 346 N N 4.943 123.545 118.700 -0.163 0.000 2.094 346 N HA -0.142 4.586 4.740 -0.019 0.000 0.191 346 N C -0.845 174.579 175.510 -0.143 0.000 1.023 346 N CA 1.799 54.742 53.050 -0.179 0.000 0.857 346 N CB -1.645 36.776 38.487 -0.111 0.000 1.013 346 N HN 0.451 nan 8.380 nan 0.000 0.426 347 P HA -0.046 nan 4.420 nan 0.000 0.218 347 P C 1.058 178.341 177.300 -0.028 0.000 1.148 347 P CA 1.369 64.436 63.100 -0.055 0.000 0.822 347 P CB -0.032 31.647 31.700 -0.035 0.000 0.784 348 A N -0.184 122.646 122.820 0.017 0.000 1.930 348 A HA -0.186 4.123 4.320 -0.019 0.000 0.217 348 A C 2.194 179.853 177.584 0.123 0.000 1.175 348 A CA 1.291 53.391 52.037 0.104 0.000 0.627 348 A CB -0.875 18.261 19.000 0.226 0.000 0.815 348 A HN 0.085 nan 8.150 nan 0.000 0.443 349 R N -0.655 119.863 120.500 0.030 0.000 2.061 349 R HA -0.070 4.258 4.340 -0.019 0.000 0.230 349 R C 2.002 178.183 176.300 -0.198 0.000 1.140 349 R CA 1.512 57.582 56.100 -0.049 0.000 0.940 349 R CB -0.789 29.334 30.300 -0.294 0.000 0.839 349 R HN 0.326 nan 8.270 nan 0.000 0.429 350 V N 1.821 121.523 119.914 -0.352 0.000 2.392 350 V HA -0.257 3.852 4.120 -0.019 0.000 0.249 350 V C 1.936 178.074 176.094 0.073 0.000 1.059 350 V CA 1.808 63.975 62.300 -0.221 0.000 1.051 350 V CB -0.505 31.247 31.823 -0.118 0.000 0.658 350 V HN 0.320 nan 8.190 nan 0.000 0.455 351 D N 0.122 120.553 120.400 0.053 0.000 2.097 351 D HA -0.145 4.484 4.640 -0.019 0.000 0.195 351 D C 2.243 178.668 176.300 0.208 0.000 0.989 351 D CA 1.749 55.825 54.000 0.126 0.000 0.827 351 D CB 0.004 40.846 40.800 0.071 0.000 0.966 351 D HN 0.424 nan 8.370 nan 0.000 0.456 352 A N 1.052 123.962 122.820 0.151 0.000 1.877 352 A HA -0.061 4.248 4.320 -0.019 0.000 0.216 352 A C 2.358 180.061 177.584 0.199 0.000 1.186 352 A CA 2.365 54.486 52.037 0.139 0.000 0.620 352 A CB -0.776 18.281 19.000 0.095 0.000 0.822 352 A HN 0.266 nan 8.150 nan 0.000 0.443 353 A N -0.951 122.038 122.820 0.282 0.000 1.908 353 A HA -0.221 4.087 4.320 -0.019 0.000 0.218 353 A C 2.128 180.000 177.584 0.480 0.000 1.181 353 A CA 1.573 53.864 52.037 0.424 0.000 0.627 353 A CB -0.983 18.436 19.000 0.699 0.000 0.818 353 A HN 0.925 nan 8.150 nan 0.000 0.445 354 W N 0.446 121.946 121.300 0.332 0.000 2.358 354 W HA -0.165 4.483 4.660 -0.020 0.000 0.303 354 W C 1.780 178.415 176.519 0.193 0.000 1.208 354 W CA 1.920 59.419 57.345 0.257 0.000 1.274 354 W CB -0.340 29.142 29.460 0.036 0.000 1.138 354 W HN 0.373 nan 8.180 nan 0.000 0.515 355 Q N 0.902 120.736 119.800 0.056 0.000 2.050 355 Q HA -0.188 4.141 4.340 -0.019 0.000 0.202 355 Q C 2.343 178.271 176.000 -0.120 0.000 0.980 355 Q CA 2.093 57.857 55.803 -0.066 0.000 0.840 355 Q CB -0.886 27.898 28.738 0.077 0.000 0.898 355 Q HN 0.476 nan 8.270 nan 0.000 0.424 356 I N 0.372 120.928 120.570 -0.023 0.000 2.142 356 I HA -0.285 3.874 4.170 -0.019 0.000 0.240 356 I C 2.314 178.407 176.117 -0.040 0.000 1.078 356 I CA 0.987 62.273 61.300 -0.023 0.000 1.343 356 I CB -0.309 37.703 38.000 0.020 0.000 1.046 356 I HN 0.123 nan 8.210 nan 0.000 0.405 357 L N 0.211 121.431 121.223 -0.006 0.000 2.093 357 L HA -0.214 4.115 4.340 -0.019 0.000 0.208 357 L C 2.389 179.184 176.870 -0.125 0.000 1.085 357 L CA 1.434 56.263 54.840 -0.019 0.000 0.755 357 L CB -0.927 41.175 42.059 0.071 0.000 0.904 357 L HN 0.444 nan 8.230 nan 0.000 0.435 358 N N 0.575 119.051 118.700 -0.374 0.000 2.104 358 N HA -0.223 4.506 4.740 -0.019 0.000 0.190 358 N C 1.903 177.296 175.510 -0.195 0.000 1.024 358 N CA 1.386 54.146 53.050 -0.483 0.000 0.853 358 N CB 0.120 37.939 38.487 -1.113 0.000 1.008 358 N HN 0.317 nan 8.380 nan 0.000 0.424 359 A N 1.357 124.079 122.820 -0.164 0.000 1.902 359 A HA -0.075 4.233 4.320 -0.019 0.000 0.217 359 A C 2.194 179.767 177.584 -0.017 0.000 1.181 359 A CA 1.002 52.997 52.037 -0.071 0.000 0.623 359 A CB -0.585 18.376 19.000 -0.065 0.000 0.818 359 A HN 0.354 nan 8.150 nan 0.000 0.443 360 L N -0.448 120.777 121.223 0.003 0.000 2.418 360 L HA -0.009 4.320 4.340 -0.019 0.000 0.218 360 L C 1.809 178.749 176.870 0.117 0.000 1.125 360 L CA -0.043 54.856 54.840 0.099 0.000 0.835 360 L CB -0.370 41.783 42.059 0.155 0.000 0.953 360 L HN 0.556 nan 8.230 nan 0.000 0.454 361 Q N 0.000 119.827 119.800 0.044 0.000 2.315 361 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 361 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 361 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481