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 1k6j_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQQKKTIAVV NATGRQAASL IRVAAAVGHH VRAQVHSLKG LIAEELQAIP DATA SEQUENCE NVTLFQGPLL NNVPLMDTLF EGAHLAFINT TSQAGDEIAI GKDLADAAKR DATA SEQUENCE AGTIQHYIYS SMPDHSLYGP WPAVPMWAPK FTVENYVRQL GLPSTFVYAG DATA SEQUENCE IYNNNFTSLP YPLFQMELMP DGTFEWHAPF DPDIPLPWLD AEHDVGPALL DATA SEQUENCE QIFKDGPQKW NGHRIALTFE TLSPVQVCAA FSRALNRRVT YVQVPKVEIK DATA SEQUENCE VNIPVGYREQ LEAIEVVFGE HKAPYFPLPE FSRXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXQRVTDEA RKLWSGWRDM EEYAREVFPI EEEANGLDWM DATA SEQUENCE L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 Q N 0.085 119.856 119.800 -0.048 0.000 2.395 3 Q HA 0.296 4.636 4.340 0.000 0.000 0.271 3 Q C -0.063 175.885 176.000 -0.088 0.000 1.026 3 Q CA 0.088 55.856 55.803 -0.059 0.000 0.900 3 Q CB 0.505 29.209 28.738 -0.056 0.000 1.266 3 Q HN 0.641 nan 8.270 nan 0.000 0.430 4 Q N 2.921 122.663 119.800 -0.098 0.000 2.296 4 Q HA 0.121 4.461 4.340 0.000 0.000 0.262 4 Q C -1.018 174.886 176.000 -0.160 0.000 0.981 4 Q CA 0.350 56.066 55.803 -0.145 0.000 0.905 4 Q CB 0.737 29.394 28.738 -0.135 0.000 1.186 4 Q HN 0.403 nan 8.270 nan 0.000 0.399 5 K N 2.719 122.990 120.400 -0.215 0.000 2.187 5 K HA 0.110 4.430 4.320 0.000 0.000 0.247 5 K C -0.202 176.349 176.600 -0.081 0.000 1.019 5 K CA -0.189 55.966 56.287 -0.221 0.000 0.893 5 K CB 0.437 32.612 32.500 -0.542 0.000 1.025 5 K HN 0.522 nan 8.250 nan 0.000 0.500 6 K N 1.082 121.519 120.400 0.062 0.000 2.382 6 K HA 0.032 4.352 4.320 0.000 0.000 0.275 6 K C -0.219 176.589 176.600 0.346 0.000 1.009 6 K CA 0.200 56.605 56.287 0.195 0.000 0.970 6 K CB 0.508 33.078 32.500 0.116 0.000 0.934 6 K HN 0.397 nan 8.250 nan 0.000 0.479 7 T N 3.316 118.155 114.554 0.475 0.000 2.817 7 T HA 0.296 4.646 4.350 0.000 0.000 0.293 7 T C 0.317 175.041 174.700 0.040 0.000 0.964 7 T CA -0.361 61.859 62.100 0.199 0.000 1.085 7 T CB 0.213 69.126 68.868 0.075 0.000 0.921 7 T HN 0.306 nan 8.240 nan 0.000 0.502 8 I N 2.623 123.195 120.570 0.004 0.000 2.377 8 I HA 0.558 4.728 4.170 0.000 0.000 0.293 8 I C 0.349 176.475 176.117 0.014 0.000 0.987 8 I CA -1.010 60.244 61.300 -0.077 0.000 1.185 8 I CB 1.449 39.353 38.000 -0.161 0.000 1.341 8 I HN 0.597 nan 8.210 nan 0.000 0.455 9 A N 6.687 129.538 122.820 0.051 0.000 2.305 9 A HA 0.805 5.125 4.320 0.000 0.000 0.322 9 A C -0.433 177.208 177.584 0.096 0.000 1.187 9 A CA -0.451 51.622 52.037 0.061 0.000 0.825 9 A CB 1.150 20.229 19.000 0.131 0.000 1.164 9 A HN 0.658 nan 8.150 nan 0.000 0.498 10 V N 0.940 120.878 119.914 0.040 0.000 3.114 10 V HA 0.902 5.022 4.120 0.000 0.000 0.308 10 V C -0.266 175.815 176.094 -0.022 0.000 1.168 10 V CA -0.338 61.993 62.300 0.052 0.000 1.015 10 V CB 1.183 33.094 31.823 0.146 0.000 1.050 10 V HN 1.586 nan 8.190 nan 0.000 0.433 11 V N -0.214 119.677 119.914 -0.038 0.000 3.158 11 V HA 0.698 4.818 4.120 0.000 0.000 0.315 11 V C 0.287 176.385 176.094 0.006 0.000 1.148 11 V CA -0.663 61.612 62.300 -0.042 0.000 1.042 11 V CB 1.524 33.321 31.823 -0.043 0.000 1.101 11 V HN 1.184 nan 8.190 nan 0.000 0.448 12 N N 0.042 118.763 118.700 0.035 0.000 2.705 12 N HA -0.233 4.507 4.740 0.000 0.000 0.255 12 N C 1.218 176.779 175.510 0.085 0.000 1.008 12 N CA 0.993 54.111 53.050 0.113 0.000 0.742 12 N CB -0.924 37.639 38.487 0.127 0.000 0.906 12 N HN 1.337 nan 8.380 nan 0.000 0.541 13 A N 0.007 122.864 122.820 0.062 0.000 1.986 13 A HA -0.222 4.098 4.320 0.000 0.000 0.220 13 A C 2.195 179.811 177.584 0.054 0.000 1.171 13 A CA 2.324 54.397 52.037 0.059 0.000 0.640 13 A CB -0.534 18.491 19.000 0.043 0.000 0.811 13 A HN 0.654 nan 8.150 nan 0.000 0.451 14 T N -2.793 111.796 114.554 0.058 0.000 3.113 14 T HA 0.344 4.694 4.350 0.000 0.000 0.256 14 T C 0.989 175.707 174.700 0.030 0.000 1.131 14 T CA 0.415 62.539 62.100 0.040 0.000 1.074 14 T CB -0.405 68.489 68.868 0.043 0.000 0.944 14 T HN 0.504 nan 8.240 nan 0.000 0.516 15 G N 0.880 109.708 108.800 0.046 0.000 2.594 15 G HA2 0.338 4.298 3.960 0.000 0.000 0.243 15 G HA3 0.338 4.298 3.960 0.000 0.000 0.243 15 G C 0.625 175.524 174.900 -0.002 0.000 1.229 15 G CA -0.830 44.289 45.100 0.032 0.000 0.843 15 G HN 0.264 nan 8.290 nan 0.000 0.578 16 R N -0.048 120.406 120.500 -0.078 0.000 2.091 16 R HA -0.108 4.232 4.340 0.000 0.000 0.238 16 R C 2.821 179.066 176.300 -0.091 0.000 1.136 16 R CA 1.961 57.964 56.100 -0.162 0.000 0.959 16 R CB -0.208 29.830 30.300 -0.437 0.000 0.856 16 R HN 0.718 nan 8.270 nan 0.000 0.437 17 Q N -0.392 119.411 119.800 0.005 0.000 1.990 17 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 17 Q C 2.300 178.383 176.000 0.138 0.000 0.980 17 Q CA 1.602 57.466 55.803 0.102 0.000 0.832 17 Q CB -0.235 28.687 28.738 0.306 0.000 0.897 17 Q HN 0.411 nan 8.270 nan 0.000 0.427 18 A N 1.109 124.086 122.820 0.261 0.000 1.902 18 A HA -0.153 4.167 4.320 0.000 0.000 0.217 18 A C 2.294 179.937 177.584 0.098 0.000 1.181 18 A CA 1.704 53.895 52.037 0.257 0.000 0.623 18 A CB -0.858 18.265 19.000 0.204 0.000 0.818 18 A HN 0.417 nan 8.150 nan 0.000 0.443 19 A N -0.915 121.933 122.820 0.047 0.000 1.933 19 A HA -0.092 4.228 4.320 0.000 0.000 0.218 19 A C 2.461 180.032 177.584 -0.022 0.000 1.175 19 A CA 2.123 54.166 52.037 0.010 0.000 0.628 19 A CB -0.880 18.117 19.000 -0.005 0.000 0.814 19 A HN 0.560 nan 8.150 nan 0.000 0.444 20 S N -0.790 114.882 115.700 -0.047 0.000 2.368 20 S HA -0.135 4.335 4.470 0.000 0.000 0.225 20 S C 1.929 176.461 174.600 -0.114 0.000 1.030 20 S CA 1.532 59.679 58.200 -0.088 0.000 0.999 20 S CB -0.415 62.721 63.200 -0.107 0.000 0.844 20 S HN 0.507 nan 8.310 nan 0.000 0.459 21 L N 1.680 122.831 121.223 -0.119 0.000 2.027 21 L HA 0.131 4.471 4.340 0.000 0.000 0.206 21 L C 2.039 178.875 176.870 -0.057 0.000 1.074 21 L CA 1.637 56.398 54.840 -0.133 0.000 0.745 21 L CB -0.734 41.228 42.059 -0.161 0.000 0.898 21 L HN 0.404 nan 8.230 nan 0.000 0.433 22 I N -0.525 120.040 120.570 -0.008 0.000 2.163 22 I HA -0.350 3.820 4.170 0.000 0.000 0.243 22 I C 2.657 178.773 176.117 -0.001 0.000 1.085 22 I CA 1.528 62.836 61.300 0.014 0.000 1.347 22 I CB -0.359 37.659 38.000 0.030 0.000 1.044 22 I HN 0.281 nan 8.210 nan 0.000 0.408 23 R N -0.079 120.408 120.500 -0.022 0.000 2.073 23 R HA -0.142 4.198 4.340 0.000 0.000 0.234 23 R C 2.355 178.634 176.300 -0.035 0.000 1.134 23 R CA 1.436 57.520 56.100 -0.027 0.000 0.952 23 R CB -0.732 29.544 30.300 -0.040 0.000 0.850 23 R HN 0.260 nan 8.270 nan 0.000 0.433 24 V N 0.972 120.845 119.914 -0.069 0.000 2.379 24 V HA -0.144 3.976 4.120 0.000 0.000 0.245 24 V C 2.217 178.299 176.094 -0.019 0.000 1.044 24 V CA 1.882 64.133 62.300 -0.082 0.000 1.036 24 V CB -0.281 31.438 31.823 -0.172 0.000 0.664 24 V HN 0.403 nan 8.190 nan 0.000 0.453 25 A N 0.021 122.838 122.820 -0.006 0.000 1.877 25 A HA -0.093 4.227 4.320 0.000 0.000 0.216 25 A C 2.435 180.117 177.584 0.164 0.000 1.186 25 A CA 2.243 54.327 52.037 0.077 0.000 0.620 25 A CB -1.088 17.886 19.000 -0.044 0.000 0.822 25 A HN 0.807 nan 8.150 nan 0.000 0.443 26 A N -0.218 122.659 122.820 0.094 0.000 1.933 26 A HA 0.148 4.468 4.320 0.000 0.000 0.218 26 A C 2.470 180.094 177.584 0.065 0.000 1.175 26 A CA 2.097 54.190 52.037 0.093 0.000 0.628 26 A CB -0.960 18.077 19.000 0.062 0.000 0.814 26 A HN 1.105 nan 8.150 nan 0.000 0.444 27 A N -0.184 122.659 122.820 0.039 0.000 2.015 27 A HA 0.047 4.367 4.320 0.000 0.000 0.219 27 A C 2.053 179.647 177.584 0.017 0.000 1.163 27 A CA 1.787 53.835 52.037 0.018 0.000 0.646 27 A CB -0.894 18.104 19.000 -0.003 0.000 0.806 27 A HN 1.184 nan 8.150 nan 0.000 0.448 28 V N -4.230 115.706 119.914 0.037 0.000 3.649 28 V HA 0.540 4.660 4.120 0.000 0.000 0.275 28 V C 1.246 177.308 176.094 -0.053 0.000 1.281 28 V CA 0.894 63.202 62.300 0.013 0.000 1.143 28 V CB -0.576 31.279 31.823 0.053 0.000 0.892 28 V HN 1.365 nan 8.190 nan 0.000 0.441 29 G N -0.518 108.262 108.800 -0.032 0.000 2.184 29 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 29 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 29 G C -0.007 174.805 174.900 -0.148 0.000 0.995 29 G CA 0.091 45.132 45.100 -0.097 0.000 0.651 29 G HN 0.677 nan 8.290 nan 0.000 0.511 30 H N 0.562 119.627 119.070 -0.009 0.000 2.652 30 H HA 0.310 4.866 4.556 0.000 0.000 0.349 30 H C 0.302 175.681 175.328 0.084 0.000 1.099 30 H CA 0.077 56.120 56.048 -0.007 0.000 1.417 30 H CB 0.486 30.251 29.762 0.004 0.000 1.457 30 H HN 0.444 nan 8.280 nan 0.000 0.568 31 H N 0.755 119.913 119.070 0.147 0.000 2.582 31 H HA 0.259 4.815 4.556 0.000 0.000 0.345 31 H C -0.292 175.096 175.328 0.101 0.000 1.104 31 H CA -0.703 55.405 56.048 0.100 0.000 1.390 31 H CB 1.041 30.855 29.762 0.085 0.000 1.461 31 H HN 0.161 nan 8.280 nan 0.000 0.551 32 V N 4.106 124.138 119.914 0.197 0.000 2.540 32 V HA 0.338 4.458 4.120 0.000 0.000 0.302 32 V C -0.155 176.017 176.094 0.129 0.000 1.035 32 V CA -0.843 61.534 62.300 0.129 0.000 0.873 32 V CB 1.742 33.623 31.823 0.097 0.000 0.992 32 V HN 0.760 nan 8.190 nan 0.000 0.428 33 R N 2.900 123.476 120.500 0.127 0.000 2.310 33 R HA 0.806 5.146 4.340 0.000 0.000 0.324 33 R C -0.550 175.838 176.300 0.146 0.000 0.955 33 R CA -0.307 55.918 56.100 0.208 0.000 0.830 33 R CB 1.917 32.252 30.300 0.060 0.000 1.154 33 R HN 0.846 nan 8.270 nan 0.000 0.458 34 A N 2.815 125.782 122.820 0.245 0.000 2.359 34 A HA 0.246 4.566 4.320 0.000 0.000 0.303 34 A C -0.977 176.702 177.584 0.159 0.000 1.066 34 A CA -0.714 51.404 52.037 0.135 0.000 0.730 34 A CB 1.717 20.767 19.000 0.085 0.000 1.211 34 A HN 0.534 nan 8.150 nan 0.000 0.439 35 Q N 1.757 121.584 119.800 0.044 0.000 2.293 35 Q HA 0.537 4.877 4.340 0.000 0.000 0.251 35 Q C -0.743 175.225 176.000 -0.053 0.000 0.930 35 Q CA -0.018 55.783 55.803 -0.004 0.000 0.893 35 Q CB 1.275 29.943 28.738 -0.117 0.000 1.215 35 Q HN 1.189 nan 8.270 nan 0.000 0.425 36 V N 1.492 121.357 119.914 -0.081 0.000 2.925 36 V HA 0.390 4.510 4.120 0.000 0.000 0.311 36 V C 0.648 176.652 176.094 -0.151 0.000 1.104 36 V CA -0.776 61.481 62.300 -0.073 0.000 0.954 36 V CB 1.756 33.576 31.823 -0.005 0.000 1.022 36 V HN 0.926 nan 8.190 nan 0.000 0.427 37 H N 1.278 120.360 119.070 0.020 0.000 2.470 37 H HA 0.257 4.813 4.556 0.000 0.000 0.289 37 H C 0.907 176.243 175.328 0.014 0.000 1.033 37 H CA 1.410 57.470 56.048 0.019 0.000 1.331 37 H CB 0.921 30.695 29.762 0.020 0.000 1.414 37 H HN 0.737 nan 8.280 nan 0.000 0.545 38 S N -0.516 115.249 115.700 0.108 0.000 2.536 38 S HA 0.281 4.751 4.470 0.000 0.000 0.271 38 S C 0.436 175.054 174.600 0.030 0.000 1.134 38 S CA -0.699 57.537 58.200 0.060 0.000 0.897 38 S CB 1.146 64.385 63.200 0.065 0.000 1.094 38 S HN 0.130 nan 8.310 nan 0.000 0.473 39 L N 2.384 123.613 121.223 0.010 0.000 2.509 39 L HA 0.253 4.593 4.340 0.000 0.000 0.222 39 L C 0.268 177.137 176.870 -0.001 0.000 1.123 39 L CA 0.330 55.166 54.840 -0.006 0.000 0.856 39 L CB -0.053 41.993 42.059 -0.022 0.000 0.985 39 L HN 0.389 nan 8.230 nan 0.000 0.456 40 K N 1.583 121.988 120.400 0.009 0.000 2.234 40 K HA 0.664 4.984 4.320 0.000 0.000 0.282 40 K C 0.147 176.755 176.600 0.014 0.000 1.039 40 K CA -0.054 56.239 56.287 0.009 0.000 0.928 40 K CB 1.245 33.752 32.500 0.012 0.000 1.039 40 K HN 0.088 nan 8.250 nan 0.000 0.470 41 G N 1.217 110.023 108.800 0.010 0.000 2.307 41 G HA2 0.020 3.980 3.960 0.000 0.000 0.348 41 G HA3 0.020 3.980 3.960 0.000 0.000 0.348 41 G C -0.060 174.844 174.900 0.007 0.000 1.603 41 G CA -0.957 44.151 45.100 0.012 0.000 0.961 41 G HN 0.268 nan 8.290 nan 0.000 0.686 42 L N 1.576 122.803 121.223 0.006 0.000 2.042 42 L HA 0.013 4.353 4.340 0.000 0.000 0.210 42 L C 3.001 179.871 176.870 0.000 0.000 1.076 42 L CA 1.362 56.203 54.840 0.002 0.000 0.749 42 L CB -0.526 41.534 42.059 0.002 0.000 0.893 42 L HN 0.698 nan 8.230 nan 0.000 0.432 43 I N -0.469 120.102 120.570 0.003 0.000 2.163 43 I HA -0.241 3.929 4.170 0.000 0.000 0.240 43 I C 2.670 178.789 176.117 0.002 0.000 1.081 43 I CA 1.523 62.824 61.300 0.002 0.000 1.353 43 I CB -1.612 36.391 38.000 0.005 0.000 1.054 43 I HN 0.220 nan 8.210 nan 0.000 0.407 44 A N 0.711 123.534 122.820 0.006 0.000 1.917 44 A HA -0.232 4.088 4.320 0.000 0.000 0.219 44 A C 2.230 179.809 177.584 -0.008 0.000 1.182 44 A CA 1.804 53.842 52.037 0.002 0.000 0.633 44 A CB -0.689 18.314 19.000 0.006 0.000 0.819 44 A HN 0.527 nan 8.150 nan 0.000 0.448 45 E N -0.750 119.445 120.200 -0.007 0.000 2.051 45 E HA -0.218 4.132 4.350 0.000 0.000 0.192 45 E C 2.115 178.707 176.600 -0.013 0.000 0.991 45 E CA 1.079 57.471 56.400 -0.012 0.000 0.799 45 E CB -0.227 29.468 29.700 -0.009 0.000 0.748 45 E HN 0.790 nan 8.360 nan 0.000 0.449 46 E N 1.206 121.400 120.200 -0.010 0.000 2.038 46 E HA -0.224 4.126 4.350 0.000 0.000 0.195 46 E C 2.250 178.844 176.600 -0.011 0.000 1.000 46 E CA 1.006 57.400 56.400 -0.010 0.000 0.803 46 E CB -0.067 29.628 29.700 -0.008 0.000 0.750 46 E HN 0.221 nan 8.360 nan 0.000 0.448 47 L N 0.406 121.623 121.223 -0.009 0.000 2.017 47 L HA -0.221 4.119 4.340 0.000 0.000 0.208 47 L C 2.905 179.764 176.870 -0.019 0.000 1.073 47 L CA 1.463 56.298 54.840 -0.009 0.000 0.745 47 L CB -0.563 41.494 42.059 -0.002 0.000 0.894 47 L HN 0.212 nan 8.230 nan 0.000 0.432 48 Q N 0.495 120.278 119.800 -0.029 0.000 2.170 48 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 48 Q C 2.114 178.090 176.000 -0.039 0.000 0.976 48 Q CA 1.825 57.601 55.803 -0.045 0.000 0.858 48 Q CB -0.256 28.450 28.738 -0.054 0.000 0.907 48 Q HN 0.438 nan 8.270 nan 0.000 0.433 49 A N -0.094 122.709 122.820 -0.028 0.000 2.125 49 A HA 0.009 4.329 4.320 0.000 0.000 0.219 49 A C 0.765 178.338 177.584 -0.019 0.000 1.156 49 A CA 0.346 52.369 52.037 -0.024 0.000 0.671 49 A CB -0.589 18.400 19.000 -0.018 0.000 0.794 49 A HN 0.410 nan 8.150 nan 0.000 0.459 50 I N 0.473 121.034 120.570 -0.016 0.000 2.517 50 I HA 0.063 4.233 4.170 0.000 0.000 0.285 50 I C -1.436 174.675 176.117 -0.009 0.000 1.106 50 I CA -1.616 59.680 61.300 -0.007 0.000 1.402 50 I CB 1.045 39.045 38.000 0.001 0.000 1.399 50 I HN 0.056 nan 8.210 nan 0.000 0.535 51 P HA -0.188 nan 4.420 nan 0.000 0.215 51 P C 0.704 178.003 177.300 -0.002 0.000 1.163 51 P CA 1.698 64.796 63.100 -0.004 0.000 0.894 51 P CB 0.047 31.752 31.700 0.009 0.000 0.791 52 N N -1.360 117.364 118.700 0.039 0.000 2.521 52 N HA 0.050 4.790 4.740 0.000 0.000 0.188 52 N C -0.434 175.105 175.510 0.049 0.000 1.146 52 N CA -0.262 52.840 53.050 0.087 0.000 0.893 52 N CB 0.076 38.667 38.487 0.175 0.000 0.975 52 N HN -0.003 nan 8.380 nan 0.000 0.451 53 V N 0.647 120.567 119.914 0.011 0.000 2.483 53 V HA 0.303 4.423 4.120 0.000 0.000 0.295 53 V C 0.071 176.141 176.094 -0.041 0.000 1.035 53 V CA -0.419 61.885 62.300 0.006 0.000 0.896 53 V CB 1.827 33.656 31.823 0.009 0.000 0.986 53 V HN -0.061 nan 8.190 nan 0.000 0.447 54 T N 5.841 120.376 114.554 -0.032 0.000 2.840 54 T HA 0.537 4.887 4.350 0.000 0.000 0.287 54 T C -0.764 173.828 174.700 -0.180 0.000 0.991 54 T CA -0.415 61.602 62.100 -0.138 0.000 0.964 54 T CB 1.149 69.940 68.868 -0.127 0.000 0.954 54 T HN 0.182 nan 8.240 nan 0.000 0.438 55 L N 3.219 124.270 121.223 -0.286 0.000 2.334 55 L HA 0.585 4.925 4.340 0.000 0.000 0.277 55 L C -0.635 175.919 176.870 -0.526 0.000 1.075 55 L CA -0.570 54.131 54.840 -0.232 0.000 0.804 55 L CB 0.201 42.178 42.059 -0.137 0.000 1.174 55 L HN 0.611 nan 8.230 nan 0.000 0.438 56 F N 2.465 122.370 119.950 -0.075 0.000 2.434 56 F HA 0.351 4.879 4.527 0.000 0.000 0.355 56 F C 0.389 176.133 175.800 -0.094 0.000 1.115 56 F CA -0.662 57.288 58.000 -0.084 0.000 1.010 56 F CB 1.160 40.097 39.000 -0.104 0.000 1.234 56 F HN 0.361 nan 8.300 nan 0.000 0.439 57 Q N 2.770 122.568 119.800 -0.002 0.000 2.267 57 Q HA 0.675 5.015 4.340 0.000 0.000 0.255 57 Q C -0.114 175.880 176.000 -0.010 0.000 0.923 57 Q CA -0.042 55.750 55.803 -0.019 0.000 0.925 57 Q CB 1.612 30.332 28.738 -0.030 0.000 1.195 57 Q HN 0.957 nan 8.270 nan 0.000 0.417 58 G N 4.265 113.038 108.800 -0.044 0.000 2.339 58 G HA2 0.150 4.110 3.960 0.000 0.000 0.302 58 G HA3 0.150 4.110 3.960 0.000 0.000 0.302 58 G C -3.193 171.658 174.900 -0.083 0.000 1.425 58 G CA -0.790 44.291 45.100 -0.031 0.000 0.899 58 G HN 0.497 nan 8.290 nan 0.000 0.619 59 P HA 0.451 nan 4.420 nan 0.000 0.278 59 P C 0.550 177.855 177.300 0.010 0.000 1.258 59 P CA -0.593 62.547 63.100 0.066 0.000 0.811 59 P CB 1.881 33.652 31.700 0.118 0.000 1.063 60 L N -0.240 121.033 121.223 0.084 0.000 2.316 60 L HA 0.122 4.462 4.340 0.000 0.000 0.207 60 L C 1.349 178.258 176.870 0.065 0.000 1.070 60 L CA -0.058 54.814 54.840 0.053 0.000 0.820 60 L CB -0.363 41.752 42.059 0.093 0.000 0.992 60 L HN 0.266 nan 8.230 nan 0.000 0.466 61 L N 2.244 123.521 121.223 0.090 0.000 2.628 61 L HA -0.053 4.287 4.340 0.000 0.000 0.274 61 L C 0.423 177.319 176.870 0.043 0.000 1.209 61 L CA 0.392 55.269 54.840 0.063 0.000 0.930 61 L CB -0.445 41.652 42.059 0.064 0.000 1.183 61 L HN 0.303 nan 8.230 nan 0.000 0.492 62 N N 3.080 121.798 118.700 0.031 0.000 2.707 62 N HA -0.282 4.458 4.740 0.000 0.000 0.253 62 N C -0.300 175.222 175.510 0.021 0.000 0.998 62 N CA 1.097 54.160 53.050 0.022 0.000 0.751 62 N CB -1.161 37.338 38.487 0.020 0.000 0.920 62 N HN 0.743 nan 8.380 nan 0.000 0.539 63 N N -0.187 118.524 118.700 0.020 0.000 2.646 63 N HA 0.211 4.951 4.740 0.000 0.000 0.303 63 N C 0.850 176.363 175.510 0.005 0.000 1.921 63 N CA -0.305 52.752 53.050 0.011 0.000 0.872 63 N CB 0.187 38.679 38.487 0.008 0.000 1.327 63 N HN -0.061 nan 8.380 nan 0.000 0.492 64 V N 1.061 120.983 119.914 0.014 0.000 2.453 64 V HA -0.124 3.996 4.120 0.000 0.000 0.252 64 V C -0.769 175.330 176.094 0.009 0.000 1.068 64 V CA 1.717 64.030 62.300 0.021 0.000 1.070 64 V CB -0.881 30.959 31.823 0.027 0.000 0.664 64 V HN 0.368 nan 8.190 nan 0.000 0.461 65 P HA -0.175 nan 4.420 nan 0.000 0.216 65 P C 1.915 179.197 177.300 -0.030 0.000 1.153 65 P CA 1.229 64.326 63.100 -0.005 0.000 0.858 65 P CB -0.080 31.620 31.700 0.001 0.000 0.789 66 L N -1.518 119.681 121.223 -0.040 0.000 2.083 66 L HA -0.106 4.234 4.340 0.000 0.000 0.209 66 L C 2.188 178.959 176.870 -0.165 0.000 1.083 66 L CA 1.865 56.657 54.840 -0.080 0.000 0.752 66 L CB -1.158 40.867 42.059 -0.058 0.000 0.899 66 L HN -0.086 nan 8.230 nan 0.000 0.433 67 M N -0.998 118.527 119.600 -0.125 0.000 2.086 67 M HA -0.188 4.292 4.480 0.000 0.000 0.261 67 M C 1.828 178.053 176.300 -0.125 0.000 1.067 67 M CA 1.741 56.935 55.300 -0.177 0.000 1.116 67 M CB -0.665 31.942 32.600 0.013 0.000 1.348 67 M HN 0.191 nan 8.290 nan 0.000 0.407 68 D N 0.132 120.524 120.400 -0.012 0.000 2.123 68 D HA -0.128 4.512 4.640 0.000 0.000 0.196 68 D C 1.996 178.262 176.300 -0.056 0.000 0.992 68 D CA 1.656 55.673 54.000 0.029 0.000 0.833 68 D CB -0.515 40.298 40.800 0.023 0.000 0.954 68 D HN 0.310 nan 8.370 nan 0.000 0.455 69 T N 1.343 115.817 114.554 -0.134 0.000 2.684 69 T HA -0.155 4.195 4.350 0.000 0.000 0.267 69 T C 1.983 176.438 174.700 -0.408 0.000 1.036 69 T CA 0.656 62.632 62.100 -0.208 0.000 1.148 69 T CB -0.419 68.338 68.868 -0.185 0.000 0.863 69 T HN 0.034 nan 8.240 nan 0.000 0.436 70 L N 0.339 121.212 121.223 -0.583 0.000 1.989 70 L HA -0.051 4.289 4.340 0.000 0.000 0.211 70 L C 1.943 178.522 176.870 -0.485 0.000 1.071 70 L CA 1.903 56.273 54.840 -0.783 0.000 0.749 70 L CB -0.679 40.866 42.059 -0.856 0.000 0.890 70 L HN 0.165 nan 8.230 nan 0.000 0.431 71 F N -0.207 119.636 119.950 -0.179 0.000 2.293 71 F HA -0.039 4.488 4.527 0.000 0.000 0.297 71 F C 2.552 178.287 175.800 -0.109 0.000 1.089 71 F CA 1.030 58.966 58.000 -0.107 0.000 1.377 71 F CB -0.750 38.228 39.000 -0.036 0.000 1.051 71 F HN 0.193 nan 8.300 nan 0.000 0.511 72 E N -0.208 120.034 120.200 0.069 0.000 2.204 72 E HA -0.120 4.230 4.350 0.000 0.000 0.195 72 E C 2.235 178.818 176.600 -0.029 0.000 0.990 72 E CA 0.875 57.288 56.400 0.023 0.000 0.821 72 E CB -0.396 29.311 29.700 0.011 0.000 0.750 72 E HN 0.386 nan 8.360 nan 0.000 0.477 73 G N -0.258 108.499 108.800 -0.071 0.000 3.181 73 G HA2 0.294 4.254 3.960 0.000 0.000 0.219 73 G HA3 0.294 4.254 3.960 0.000 0.000 0.219 73 G C 0.041 174.823 174.900 -0.196 0.000 1.182 73 G CA 0.382 45.428 45.100 -0.090 0.000 0.791 73 G HN 0.232 nan 8.290 nan 0.000 0.537 74 A N -0.671 122.023 122.820 -0.210 0.000 2.346 74 A HA 0.731 5.051 4.320 0.000 0.000 0.313 74 A C 0.356 177.683 177.584 -0.428 0.000 1.140 74 A CA -0.671 51.177 52.037 -0.316 0.000 0.826 74 A CB 0.941 19.914 19.000 -0.046 0.000 1.332 74 A HN 0.275 nan 8.150 nan 0.000 0.457 75 H N -0.461 118.630 119.070 0.035 0.000 3.241 75 H HA 0.408 4.965 4.556 0.000 0.000 0.260 75 H C -0.652 174.663 175.328 -0.022 0.000 1.084 75 H CA 0.353 56.409 56.048 0.013 0.000 1.203 75 H CB 0.443 30.206 29.762 0.003 0.000 1.524 75 H HN 0.379 nan 8.280 nan 0.000 0.521 76 L N 0.271 121.488 121.223 -0.010 0.000 2.415 76 L HA 0.755 5.095 4.340 0.000 0.000 0.256 76 L C -0.923 175.908 176.870 -0.065 0.000 1.010 76 L CA -1.216 53.522 54.840 -0.170 0.000 0.826 76 L CB 2.745 44.353 42.059 -0.752 0.000 1.405 76 L HN 0.001 nan 8.230 nan 0.000 0.410 77 A N 1.422 124.286 122.820 0.073 0.000 2.488 77 A HA 0.745 5.065 4.320 0.000 0.000 0.298 77 A C -1.877 175.856 177.584 0.249 0.000 1.044 77 A CA -0.326 51.816 52.037 0.175 0.000 0.693 77 A CB 1.534 20.647 19.000 0.187 0.000 1.272 77 A HN 0.600 nan 8.150 nan 0.000 0.402 78 F N 4.347 124.354 119.950 0.094 0.000 2.460 78 F HA 0.701 5.228 4.527 0.000 0.000 0.341 78 F C -1.310 174.457 175.800 -0.055 0.000 1.130 78 F CA -0.884 57.112 58.000 -0.006 0.000 0.962 78 F CB 0.852 39.879 39.000 0.045 0.000 1.171 78 F HN 0.371 nan 8.300 nan 0.000 0.436 79 I N 5.219 125.266 120.570 -0.871 0.000 2.406 79 I HA 0.302 4.472 4.170 0.000 0.000 0.290 79 I C -1.055 174.652 176.117 -0.684 0.000 0.999 79 I CA -0.687 60.263 61.300 -0.583 0.000 1.124 79 I CB 1.480 39.379 38.000 -0.168 0.000 1.289 79 I HN 0.613 nan 8.210 nan 0.000 0.441 80 N N 4.356 122.740 118.700 -0.527 0.000 2.504 80 N HA 0.428 5.168 4.740 0.000 0.000 0.280 80 N C -0.507 174.963 175.510 -0.067 0.000 1.052 80 N CA -0.291 52.551 53.050 -0.348 0.000 0.887 80 N CB 1.406 39.717 38.487 -0.292 0.000 1.323 80 N HN 0.694 nan 8.380 nan 0.000 0.509 81 T N -0.192 114.390 114.554 0.047 0.000 2.912 81 T HA 0.785 5.135 4.350 0.000 0.000 0.280 81 T C 0.362 175.129 174.700 0.111 0.000 0.989 81 T CA -0.561 61.620 62.100 0.135 0.000 0.995 81 T CB 1.371 70.382 68.868 0.238 0.000 1.077 81 T HN 0.509 nan 8.240 nan 0.000 0.531 82 T N -2.708 111.914 114.554 0.113 0.000 2.865 82 T HA 0.531 4.881 4.350 0.000 0.000 0.294 82 T C 0.898 175.651 174.700 0.088 0.000 1.119 82 T CA -0.204 61.952 62.100 0.094 0.000 1.007 82 T CB 1.395 70.298 68.868 0.059 0.000 1.225 82 T HN 0.781 nan 8.240 nan 0.000 0.515 83 S N -0.296 115.451 115.700 0.079 0.000 2.548 83 S HA -0.009 4.462 4.470 0.000 0.000 0.215 83 S C 1.663 176.288 174.600 0.041 0.000 0.976 83 S CA -0.330 57.912 58.200 0.070 0.000 0.908 83 S CB -0.335 62.913 63.200 0.080 0.000 0.781 83 S HN 0.637 nan 8.310 nan 0.000 0.519 84 Q N 2.359 122.169 119.800 0.017 0.000 2.156 84 Q HA -0.117 4.223 4.340 0.000 0.000 0.211 84 Q C 1.985 177.975 176.000 -0.015 0.000 0.995 84 Q CA 2.043 57.836 55.803 -0.016 0.000 0.877 84 Q CB -0.988 27.704 28.738 -0.076 0.000 0.920 84 Q HN 0.808 nan 8.270 nan 0.000 0.416 85 A N -0.165 122.652 122.820 -0.005 0.000 2.348 85 A HA 0.490 4.810 4.320 0.000 0.000 0.224 85 A C 0.866 178.465 177.584 0.025 0.000 1.227 85 A CA 0.663 52.705 52.037 0.009 0.000 0.885 85 A CB -0.069 18.945 19.000 0.024 0.000 0.933 85 A HN 0.430 nan 8.150 nan 0.000 0.506 86 G N -0.748 108.071 108.800 0.031 0.000 2.814 86 G HA2 0.006 3.966 3.960 0.000 0.000 0.677 86 G HA3 0.006 3.966 3.960 0.000 0.000 0.677 86 G C -0.213 174.710 174.900 0.038 0.000 1.429 86 G CA -0.170 44.951 45.100 0.034 0.000 0.868 86 G HN 0.634 nan 8.290 nan 0.000 0.553 87 D N -0.806 119.615 120.400 0.035 0.000 2.699 87 D HA -0.155 4.485 4.640 0.000 0.000 0.239 87 D C 1.223 177.547 176.300 0.041 0.000 1.136 87 D CA 1.582 55.600 54.000 0.031 0.000 0.668 87 D CB -0.537 40.277 40.800 0.024 0.000 1.060 87 D HN 0.868 nan 8.370 nan 0.000 0.429 88 E N -0.019 120.216 120.200 0.057 0.000 2.107 88 E HA -0.127 4.223 4.350 0.000 0.000 0.191 88 E C 2.373 179.015 176.600 0.068 0.000 0.982 88 E CA 0.505 56.953 56.400 0.080 0.000 0.809 88 E CB 0.083 29.847 29.700 0.107 0.000 0.756 88 E HN 0.523 nan 8.360 nan 0.000 0.459 89 I N 1.024 121.621 120.570 0.044 0.000 2.226 89 I HA -0.241 3.929 4.170 0.000 0.000 0.245 89 I C 2.603 178.688 176.117 -0.053 0.000 1.100 89 I CA 0.987 62.289 61.300 0.004 0.000 1.374 89 I CB -0.362 37.636 38.000 -0.003 0.000 1.057 89 I HN 0.195 nan 8.210 nan 0.000 0.413 90 A N 1.130 123.925 122.820 -0.042 0.000 1.877 90 A HA -0.185 4.135 4.320 0.000 0.000 0.216 90 A C 2.298 179.857 177.584 -0.043 0.000 1.186 90 A CA 1.528 53.526 52.037 -0.064 0.000 0.620 90 A CB -0.834 18.146 19.000 -0.034 0.000 0.822 90 A HN 0.378 nan 8.150 nan 0.000 0.443 91 I N -0.380 120.194 120.570 0.007 0.000 2.226 91 I HA -0.213 3.957 4.170 0.000 0.000 0.245 91 I C 2.679 178.826 176.117 0.050 0.000 1.100 91 I CA 1.129 62.454 61.300 0.042 0.000 1.374 91 I CB -0.620 37.426 38.000 0.076 0.000 1.057 91 I HN 0.418 nan 8.210 nan 0.000 0.413 92 G N 0.815 109.635 108.800 0.033 0.000 2.418 92 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 92 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 92 G C 1.746 176.620 174.900 -0.044 0.000 1.158 92 G CA 0.513 45.620 45.100 0.012 0.000 0.771 92 G HN 0.319 nan 8.290 nan 0.000 0.545 93 K N 0.173 120.481 120.400 -0.153 0.000 2.097 93 K HA -0.042 4.278 4.320 0.000 0.000 0.205 93 K C 2.099 178.637 176.600 -0.103 0.000 1.050 93 K CA 1.194 57.289 56.287 -0.319 0.000 0.938 93 K CB -0.071 32.010 32.500 -0.699 0.000 0.718 93 K HN 0.106 nan 8.250 nan 0.000 0.442 94 D N 1.098 121.470 120.400 -0.047 0.000 2.117 94 D HA -0.112 4.528 4.640 0.000 0.000 0.198 94 D C 1.921 178.286 176.300 0.108 0.000 0.982 94 D CA 0.914 54.929 54.000 0.025 0.000 0.828 94 D CB -0.115 40.703 40.800 0.029 0.000 0.967 94 D HN 0.086 nan 8.370 nan 0.000 0.464 95 L N 0.562 121.882 121.223 0.160 0.000 2.017 95 L HA -0.152 4.189 4.340 0.000 0.000 0.208 95 L C 2.507 179.512 176.870 0.226 0.000 1.073 95 L CA 1.229 56.273 54.840 0.339 0.000 0.745 95 L CB -0.376 41.917 42.059 0.390 0.000 0.894 95 L HN -0.023 nan 8.230 nan 0.000 0.432 96 A N -0.283 122.571 122.820 0.055 0.000 1.902 96 A HA -0.235 4.085 4.320 0.000 0.000 0.217 96 A C 1.936 179.400 177.584 -0.199 0.000 1.181 96 A CA 1.998 53.868 52.037 -0.278 0.000 0.623 96 A CB -0.540 18.357 19.000 -0.171 0.000 0.818 96 A HN 0.361 nan 8.150 nan 0.000 0.443 97 D N 0.074 120.473 120.400 -0.002 0.000 2.117 97 D HA -0.055 4.585 4.640 0.000 0.000 0.197 97 D C 2.245 178.534 176.300 -0.018 0.000 0.987 97 D CA 1.549 55.556 54.000 0.012 0.000 0.829 97 D CB -0.450 40.394 40.800 0.072 0.000 0.961 97 D HN 0.420 nan 8.370 nan 0.000 0.460 98 A N 1.045 123.892 122.820 0.044 0.000 1.902 98 A HA -0.036 4.284 4.320 0.000 0.000 0.217 98 A C 2.319 179.887 177.584 -0.027 0.000 1.181 98 A CA 2.193 54.304 52.037 0.122 0.000 0.623 98 A CB -0.709 18.503 19.000 0.352 0.000 0.818 98 A HN 0.232 nan 8.150 nan 0.000 0.443 99 A N -0.073 122.502 122.820 -0.407 0.000 1.877 99 A HA -0.173 4.148 4.320 0.000 0.000 0.216 99 A C 2.086 179.465 177.584 -0.341 0.000 1.186 99 A CA 2.429 53.996 52.037 -0.783 0.000 0.620 99 A CB -0.435 17.995 19.000 -0.950 0.000 0.822 99 A HN 0.448 nan 8.150 nan 0.000 0.443 100 K N 0.067 120.306 120.400 -0.268 0.000 2.026 100 K HA -0.122 4.198 4.320 0.000 0.000 0.208 100 K C 2.167 178.711 176.600 -0.094 0.000 1.048 100 K CA 1.927 58.113 56.287 -0.168 0.000 0.929 100 K CB -0.407 31.999 32.500 -0.157 0.000 0.713 100 K HN 0.392 nan 8.250 nan 0.000 0.439 101 R N -0.342 120.119 120.500 -0.064 0.000 2.105 101 R HA -0.101 4.239 4.340 0.000 0.000 0.239 101 R C 2.058 178.353 176.300 -0.008 0.000 1.135 101 R CA 1.453 57.540 56.100 -0.022 0.000 0.967 101 R CB -0.469 29.832 30.300 0.003 0.000 0.861 101 R HN 0.312 nan 8.270 nan 0.000 0.442 102 A N -0.362 122.455 122.820 -0.006 0.000 1.940 102 A HA -0.044 4.276 4.320 0.000 0.000 0.219 102 A C 1.876 179.465 177.584 0.008 0.000 1.176 102 A CA 1.711 53.760 52.037 0.019 0.000 0.631 102 A CB -0.886 18.142 19.000 0.047 0.000 0.814 102 A HN 0.620 nan 8.150 nan 0.000 0.446 103 G N -2.264 106.529 108.800 -0.012 0.000 2.189 103 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 103 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 103 G C 0.981 175.893 174.900 0.021 0.000 0.975 103 G CA 1.744 46.843 45.100 -0.001 0.000 0.644 103 G HN 1.551 nan 8.290 nan 0.000 0.537 104 T N -2.071 112.502 114.554 0.033 0.000 3.010 104 T HA 0.532 4.882 4.350 0.000 0.000 0.257 104 T C 0.843 175.597 174.700 0.090 0.000 1.020 104 T CA -0.065 62.081 62.100 0.076 0.000 0.938 104 T CB 0.427 69.345 68.868 0.083 0.000 1.049 104 T HN 0.261 nan 8.240 nan 0.000 0.522 105 I N 3.146 123.743 120.570 0.044 0.000 2.347 105 I HA 0.248 4.418 4.170 0.000 0.000 0.294 105 I C 1.196 177.369 176.117 0.093 0.000 1.090 105 I CA 0.044 61.381 61.300 0.061 0.000 1.314 105 I CB 0.642 38.639 38.000 -0.004 0.000 1.423 105 I HN 0.345 nan 8.210 nan 0.000 0.503 106 Q N 3.607 123.487 119.800 0.132 0.000 2.311 106 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 106 Q C -0.039 176.092 176.000 0.218 0.000 0.954 106 Q CA 1.046 56.932 55.803 0.137 0.000 0.885 106 Q CB 0.279 29.093 28.738 0.126 0.000 0.963 106 Q HN 0.521 nan 8.270 nan 0.000 0.471 107 H N -1.241 117.926 119.070 0.162 0.000 3.099 107 H HA 0.205 4.761 4.556 0.000 0.000 0.342 107 H C -2.284 173.245 175.328 0.335 0.000 1.054 107 H CA -1.206 54.990 56.048 0.247 0.000 1.328 107 H CB 0.594 30.559 29.762 0.339 0.000 1.876 107 H HN 0.020 nan 8.280 nan 0.000 0.495 108 Y N 6.318 126.819 120.300 0.335 0.000 2.388 108 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 108 Y C -0.780 175.152 175.900 0.054 0.000 0.963 108 Y CA -0.666 57.524 58.100 0.151 0.000 1.240 108 Y CB 0.522 39.011 38.460 0.047 0.000 1.118 108 Y HN 0.553 nan 8.280 nan 0.000 0.484 109 I N 7.363 127.858 120.570 -0.124 0.000 2.315 109 I HA 0.148 4.318 4.170 0.000 0.000 0.291 109 I C -1.127 174.914 176.117 -0.128 0.000 1.006 109 I CA -0.815 60.385 61.300 -0.166 0.000 1.265 109 I CB 0.735 38.591 38.000 -0.240 0.000 1.387 109 I HN 0.543 nan 8.210 nan 0.000 0.475 110 Y N 5.918 126.130 120.300 -0.146 0.000 2.352 110 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 110 Y C 0.215 176.174 175.900 0.099 0.000 0.992 110 Y CA -0.771 57.321 58.100 -0.013 0.000 1.100 110 Y CB 1.831 40.494 38.460 0.339 0.000 1.192 110 Y HN 0.476 nan 8.280 nan 0.000 0.458 111 S N 4.693 119.967 115.700 -0.711 0.000 2.405 111 S HA 0.373 4.843 4.470 0.000 0.000 0.291 111 S C -0.231 173.900 174.600 -0.781 0.000 1.137 111 S CA -0.120 57.793 58.200 -0.478 0.000 1.061 111 S CB -0.294 62.748 63.200 -0.264 0.000 1.001 111 S HN 0.738 nan 8.310 nan 0.000 0.507 112 S N 4.368 119.751 115.700 -0.527 0.000 2.747 112 S HA 0.851 5.321 4.470 0.000 0.000 0.300 112 S C -0.852 173.306 174.600 -0.737 0.000 1.121 112 S CA -0.713 57.187 58.200 -0.500 0.000 0.995 112 S CB 0.663 63.701 63.200 -0.270 0.000 1.113 112 S HN 0.713 nan 8.310 nan 0.000 0.547 113 M N 1.582 120.913 119.600 -0.449 0.000 2.622 113 M HA 0.509 4.989 4.480 0.000 0.000 0.276 113 M C -2.812 173.560 176.300 0.119 0.000 1.265 113 M CA -2.159 52.967 55.300 -0.290 0.000 0.850 113 M CB 1.330 33.780 32.600 -0.250 0.000 1.720 113 M HN 0.336 nan 8.290 nan 0.000 0.465 114 P HA 0.220 nan 4.420 nan 0.000 0.276 114 P C -0.903 176.532 177.300 0.225 0.000 1.244 114 P CA -0.121 63.094 63.100 0.192 0.000 0.801 114 P CB 0.562 32.311 31.700 0.082 0.000 1.006 115 D N 0.377 120.794 120.400 0.030 0.000 2.477 115 D HA 0.072 4.712 4.640 0.000 0.000 0.239 115 D C 0.966 177.357 176.300 0.152 0.000 1.102 115 D CA -0.279 53.796 54.000 0.125 0.000 0.901 115 D CB -0.123 40.691 40.800 0.023 0.000 1.026 115 D HN 0.366 nan 8.370 nan 0.000 0.515 116 H N 1.410 120.638 119.070 0.263 0.000 2.426 116 H HA -0.150 4.406 4.556 0.000 0.000 0.298 116 H C 1.868 177.366 175.328 0.283 0.000 1.107 116 H CA 1.647 57.919 56.048 0.373 0.000 1.298 116 H CB 0.292 30.211 29.762 0.263 0.000 1.377 116 H HN 0.433 nan 8.280 nan 0.000 0.519 117 S N 0.778 116.596 115.700 0.197 0.000 2.500 117 S HA -0.065 4.406 4.470 0.000 0.000 0.239 117 S C 1.998 176.508 174.600 -0.150 0.000 0.989 117 S CA 0.545 58.766 58.200 0.035 0.000 0.951 117 S CB -0.535 62.676 63.200 0.019 0.000 0.759 117 S HN 0.327 nan 8.310 nan 0.000 0.523 118 L N -1.263 119.752 121.223 -0.348 0.000 2.446 118 L HA 0.223 4.563 4.340 0.000 0.000 0.219 118 L C 1.192 177.572 176.870 -0.818 0.000 1.116 118 L CA 0.539 54.983 54.840 -0.660 0.000 0.844 118 L CB -0.281 41.186 42.059 -0.987 0.000 0.970 118 L HN 0.317 nan 8.230 nan 0.000 0.457 119 Y N -0.437 119.825 120.300 -0.063 0.000 2.481 119 Y HA 0.535 5.085 4.550 0.000 0.000 0.247 119 Y C 1.069 176.716 175.900 -0.422 0.000 1.151 119 Y CA -0.381 57.658 58.100 -0.101 0.000 1.238 119 Y CB 0.741 39.246 38.460 0.075 0.000 1.179 119 Y HN -0.000 nan 8.280 nan 0.000 0.524 120 G N -0.043 108.364 108.800 -0.655 0.000 2.430 120 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 120 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 120 G C -2.844 171.385 174.900 -1.118 0.000 1.330 120 G CA -1.090 43.174 45.100 -1.393 0.000 0.813 120 G HN -0.312 nan 8.290 nan 0.000 0.487 121 P HA 0.192 nan 4.420 nan 0.000 0.228 121 P C -0.925 176.061 177.300 -0.524 0.000 1.748 121 P CA 0.111 62.858 63.100 -0.588 0.000 0.909 121 P CB -0.276 31.210 31.700 -0.356 0.000 1.882 122 W N 1.480 122.633 121.300 -0.244 0.000 2.799 122 W HA 0.411 5.071 4.660 0.000 0.000 0.349 122 W C -2.200 174.215 176.519 -0.172 0.000 1.100 122 W CA -2.781 54.357 57.345 -0.346 0.000 1.174 122 W CB 0.657 29.953 29.460 -0.273 0.000 1.427 122 W HN -0.032 nan 8.180 nan 0.000 0.547 123 P HA 0.373 nan 4.420 nan 0.000 0.281 123 P C -0.571 176.766 177.300 0.062 0.000 1.249 123 P CA -0.251 62.876 63.100 0.045 0.000 0.810 123 P CB 1.296 33.004 31.700 0.013 0.000 1.008 124 A N 2.412 125.271 122.820 0.065 0.000 2.401 124 A HA 0.292 4.612 4.320 0.000 0.000 0.259 124 A C 0.236 177.830 177.584 0.017 0.000 1.103 124 A CA -0.438 51.660 52.037 0.102 0.000 0.789 124 A CB -0.162 18.899 19.000 0.103 0.000 1.035 124 A HN 0.380 nan 8.150 nan 0.000 0.491 125 V N 5.760 125.677 119.914 0.005 0.000 2.439 125 V HA 0.110 4.230 4.120 0.000 0.000 0.271 125 V C -1.258 174.753 176.094 -0.138 0.000 1.040 125 V CA -0.710 61.447 62.300 -0.238 0.000 1.002 125 V CB 0.887 32.332 31.823 -0.630 0.000 1.000 125 V HN 0.878 nan 8.190 nan 0.000 0.477 126 P HA -0.215 nan 4.420 nan 0.000 0.218 126 P C 1.351 178.656 177.300 0.009 0.000 1.154 126 P CA 1.807 64.881 63.100 -0.043 0.000 0.872 126 P CB 0.094 31.763 31.700 -0.051 0.000 0.790 127 M N -4.061 115.507 119.600 -0.053 0.000 2.495 127 M HA 0.063 4.543 4.480 0.000 0.000 0.237 127 M C 1.039 177.544 176.300 0.341 0.000 1.131 127 M CA 0.519 55.881 55.300 0.104 0.000 1.032 127 M CB -0.049 32.615 32.600 0.106 0.000 1.513 127 M HN 0.002 nan 8.290 nan 0.000 0.488 128 W N -0.040 121.331 121.300 0.118 0.000 2.780 128 W HA 0.362 5.022 4.660 0.000 0.000 0.272 128 W C 2.520 179.138 176.519 0.166 0.000 1.116 128 W CA 0.399 57.824 57.345 0.133 0.000 1.600 128 W CB -1.335 28.213 29.460 0.146 0.000 1.086 128 W HN 0.127 nan 8.180 nan 0.000 0.584 129 A N 1.458 124.520 122.820 0.403 0.000 1.927 129 A HA -0.203 4.117 4.320 0.000 0.000 0.220 129 A C -0.132 177.630 177.584 0.297 0.000 1.185 129 A CA 2.330 54.559 52.037 0.319 0.000 0.639 129 A CB -2.017 17.119 19.000 0.227 0.000 0.820 129 A HN 0.138 nan 8.150 nan 0.000 0.451 130 P HA -0.150 nan 4.420 nan 0.000 0.218 130 P C 1.145 178.587 177.300 0.237 0.000 1.148 130 P CA 1.474 64.695 63.100 0.201 0.000 0.822 130 P CB -0.063 31.736 31.700 0.165 0.000 0.784 131 K N -1.788 118.789 120.400 0.296 0.000 2.097 131 K HA -0.132 4.188 4.320 0.000 0.000 0.206 131 K C 1.949 178.772 176.600 0.373 0.000 1.049 131 K CA 1.109 57.614 56.287 0.363 0.000 0.933 131 K CB -0.657 32.003 32.500 0.266 0.000 0.717 131 K HN 0.104 nan 8.250 nan 0.000 0.442 132 F N 2.155 122.208 119.950 0.172 0.000 2.234 132 F HA -0.171 4.356 4.527 0.000 0.000 0.299 132 F C 2.151 178.002 175.800 0.085 0.000 1.087 132 F CA 1.316 59.393 58.000 0.128 0.000 1.340 132 F CB -0.354 38.743 39.000 0.161 0.000 1.031 132 F HN -0.080 nan 8.300 nan 0.000 0.500 133 T N -0.302 114.338 114.554 0.143 0.000 2.746 133 T HA -0.147 4.203 4.350 0.000 0.000 0.267 133 T C 2.241 176.920 174.700 -0.034 0.000 1.039 133 T CA 1.578 63.694 62.100 0.028 0.000 1.142 133 T CB -0.577 68.338 68.868 0.078 0.000 0.866 133 T HN 0.082 nan 8.240 nan 0.000 0.444 134 V N 1.490 121.403 119.914 -0.001 0.000 2.343 134 V HA -0.188 3.932 4.120 0.000 0.000 0.247 134 V C 2.524 178.513 176.094 -0.175 0.000 1.051 134 V CA 2.019 64.261 62.300 -0.097 0.000 1.036 134 V CB -0.619 31.087 31.823 -0.194 0.000 0.654 134 V HN 0.584 nan 8.190 nan 0.000 0.451 135 E N 0.737 120.827 120.200 -0.183 0.000 2.070 135 E HA -0.303 4.047 4.350 0.000 0.000 0.197 135 E C 1.974 178.268 176.600 -0.510 0.000 1.004 135 E CA 2.178 58.316 56.400 -0.436 0.000 0.805 135 E CB -0.307 28.993 29.700 -0.667 0.000 0.744 135 E HN 0.759 nan 8.360 nan 0.000 0.451 136 N N -1.113 117.297 118.700 -0.483 0.000 2.166 136 N HA -0.199 4.542 4.740 0.000 0.000 0.186 136 N C 1.722 177.135 175.510 -0.162 0.000 1.019 136 N CA 1.163 53.999 53.050 -0.357 0.000 0.856 136 N CB -0.206 38.085 38.487 -0.327 0.000 0.993 136 N HN 0.265 nan 8.380 nan 0.000 0.426 137 Y N 1.379 121.563 120.300 -0.193 0.000 2.163 137 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 137 Y C 2.141 177.976 175.900 -0.110 0.000 1.136 137 Y CA 0.975 58.996 58.100 -0.132 0.000 1.147 137 Y CB -0.257 38.129 38.460 -0.123 0.000 0.987 137 Y HN -0.189 nan 8.280 nan 0.000 0.509 138 V N 1.035 120.911 119.914 -0.064 0.000 2.332 138 V HA -0.342 3.778 4.120 0.000 0.000 0.248 138 V C 2.329 178.412 176.094 -0.018 0.000 1.055 138 V CA 2.315 64.587 62.300 -0.046 0.000 1.038 138 V CB -0.638 31.321 31.823 0.227 0.000 0.651 138 V HN 0.373 nan 8.190 nan 0.000 0.450 139 R N 0.565 121.082 120.500 0.028 0.000 2.127 139 R HA -0.223 4.117 4.340 0.000 0.000 0.238 139 R C 2.260 178.517 176.300 -0.071 0.000 1.134 139 R CA 1.709 57.835 56.100 0.044 0.000 0.975 139 R CB -0.292 29.990 30.300 -0.031 0.000 0.865 139 R HN 0.774 nan 8.270 nan 0.000 0.447 140 Q N 0.115 119.807 119.800 -0.179 0.000 2.444 140 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 140 Q C 0.236 176.093 176.000 -0.239 0.000 0.948 140 Q CA 0.637 56.322 55.803 -0.197 0.000 0.946 140 Q CB 0.113 28.727 28.738 -0.206 0.000 1.027 140 Q HN 0.213 nan 8.270 nan 0.000 0.513 141 L N 0.363 121.417 121.223 -0.282 0.000 2.399 141 L HA 0.503 4.843 4.340 0.000 0.000 0.265 141 L C 0.826 177.606 176.870 -0.149 0.000 1.089 141 L CA -0.754 53.932 54.840 -0.256 0.000 0.802 141 L CB 1.073 42.942 42.059 -0.317 0.000 1.180 141 L HN 0.286 nan 8.230 nan 0.000 0.454 142 G N 2.410 111.138 108.800 -0.120 0.000 3.401 142 G HA2 0.350 4.311 3.960 0.000 0.000 0.251 142 G HA3 0.350 4.311 3.960 0.000 0.000 0.251 142 G C -0.635 174.220 174.900 -0.075 0.000 0.960 142 G CA -0.025 45.029 45.100 -0.077 0.000 1.900 142 G HN 0.220 nan 8.290 nan 0.000 0.645 143 L N 1.335 122.507 121.223 -0.085 0.000 2.343 143 L HA 0.538 4.878 4.340 0.000 0.000 0.278 143 L C -2.438 174.428 176.870 -0.007 0.000 0.996 143 L CA -2.536 52.255 54.840 -0.081 0.000 0.831 143 L CB 2.251 44.191 42.059 -0.198 0.000 1.232 143 L HN -0.105 nan 8.230 nan 0.000 0.413 144 P HA 0.218 nan 4.420 nan 0.000 0.261 144 P C -1.272 176.128 177.300 0.168 0.000 1.203 144 P CA 0.194 63.327 63.100 0.056 0.000 0.767 144 P CB 0.497 32.203 31.700 0.011 0.000 0.785 145 S N 1.567 117.348 115.700 0.135 0.000 2.588 145 S HA 0.819 5.289 4.470 0.000 0.000 0.275 145 S C -0.802 173.746 174.600 -0.086 0.000 1.130 145 S CA -0.685 57.568 58.200 0.088 0.000 0.855 145 S CB 1.706 64.888 63.200 -0.030 0.000 1.116 145 S HN 0.217 nan 8.310 nan 0.000 0.472 146 T N 1.626 115.999 114.554 -0.302 0.000 2.909 146 T HA 0.647 4.997 4.350 0.000 0.000 0.299 146 T C -1.697 172.635 174.700 -0.614 0.000 1.073 146 T CA -0.407 61.524 62.100 -0.282 0.000 0.999 146 T CB 0.707 69.584 68.868 0.014 0.000 1.098 146 T HN 0.501 nan 8.240 nan 0.000 0.477 147 F N 2.037 122.130 119.950 0.237 0.000 2.449 147 F HA 0.571 5.098 4.527 0.000 0.000 0.342 147 F C 0.260 176.195 175.800 0.225 0.000 1.127 147 F CA -1.173 56.974 58.000 0.246 0.000 0.975 147 F CB 1.396 40.614 39.000 0.364 0.000 1.146 147 F HN 0.339 nan 8.300 nan 0.000 0.444 148 V N 0.616 120.652 119.914 0.203 0.000 2.483 148 V HA 0.528 4.648 4.120 0.000 0.000 0.295 148 V C -1.244 174.907 176.094 0.095 0.000 1.035 148 V CA -1.017 61.356 62.300 0.121 0.000 0.896 148 V CB 1.259 33.060 31.823 -0.037 0.000 0.986 148 V HN 0.672 nan 8.190 nan 0.000 0.447 149 Y N 3.063 123.261 120.300 -0.170 0.000 2.402 149 Y HA 0.704 5.254 4.550 0.000 0.000 0.332 149 Y C 0.850 176.648 175.900 -0.169 0.000 0.960 149 Y CA -0.531 57.420 58.100 -0.250 0.000 1.228 149 Y CB 1.593 39.656 38.460 -0.661 0.000 1.120 149 Y HN 1.001 nan 8.280 nan 0.000 0.491 150 A N 2.997 125.843 122.820 0.043 0.000 2.450 150 A HA 0.509 4.829 4.320 0.000 0.000 0.255 150 A C 0.842 178.483 177.584 0.096 0.000 1.096 150 A CA 0.231 52.299 52.037 0.052 0.000 0.778 150 A CB -0.062 18.940 19.000 0.004 0.000 1.031 150 A HN 0.859 nan 8.150 nan 0.000 0.494 151 G N 0.863 109.667 108.800 0.006 0.000 2.588 151 G HA2 0.461 4.421 3.960 0.000 0.000 0.278 151 G HA3 0.461 4.421 3.960 0.000 0.000 0.278 151 G C 0.086 174.667 174.900 -0.532 0.000 1.307 151 G CA -0.894 44.026 45.100 -0.300 0.000 1.016 151 G HN 0.772 nan 8.290 nan 0.000 0.503 152 I N 0.236 120.261 120.570 -0.908 0.000 2.618 152 I HA 0.017 4.187 4.170 0.000 0.000 0.284 152 I C -0.401 175.436 176.117 -0.466 0.000 1.146 152 I CA -0.315 60.453 61.300 -0.887 0.000 1.425 152 I CB 0.327 37.463 38.000 -1.439 0.000 1.383 152 I HN 0.220 nan 8.210 nan 0.000 0.562 153 Y N 6.003 126.120 120.300 -0.304 0.000 2.544 153 Y HA -0.003 4.547 4.550 0.000 0.000 0.330 153 Y C 1.470 177.242 175.900 -0.213 0.000 1.136 153 Y CA -0.217 57.762 58.100 -0.202 0.000 1.417 153 Y CB -0.312 38.031 38.460 -0.195 0.000 1.229 153 Y HN 0.501 nan 8.280 nan 0.000 0.532 154 N N 2.223 120.923 118.700 0.001 0.000 2.104 154 N HA -0.208 4.532 4.740 0.000 0.000 0.190 154 N C 1.154 176.371 175.510 -0.488 0.000 1.024 154 N CA 1.523 54.407 53.050 -0.278 0.000 0.853 154 N CB -0.301 37.785 38.487 -0.668 0.000 1.008 154 N HN 0.685 nan 8.380 nan 0.000 0.424 155 N N 0.478 118.936 118.700 -0.403 0.000 2.413 155 N HA 0.011 4.751 4.740 0.000 0.000 0.207 155 N C 0.284 175.794 175.510 -0.001 0.000 1.206 155 N CA 0.085 53.072 53.050 -0.105 0.000 0.832 155 N CB -0.305 38.219 38.487 0.062 0.000 1.037 155 N HN 0.036 nan 8.380 nan 0.000 0.467 156 N N 0.228 118.822 118.700 -0.176 0.000 2.354 156 N HA 0.023 4.763 4.740 0.000 0.000 0.179 156 N C -0.475 174.971 175.510 -0.106 0.000 1.021 156 N CA 0.207 53.114 53.050 -0.238 0.000 0.887 156 N CB -0.188 37.820 38.487 -0.798 0.000 0.974 156 N HN 0.179 nan 8.380 nan 0.000 0.437 157 F N 0.698 120.687 119.950 0.066 0.000 2.538 157 F HA 0.181 4.708 4.527 0.000 0.000 0.371 157 F C 1.239 177.287 175.800 0.414 0.000 1.087 157 F CA 0.296 58.384 58.000 0.147 0.000 1.250 157 F CB 0.632 39.617 39.000 -0.025 0.000 1.110 157 F HN -0.285 nan 8.300 nan 0.000 0.570 158 T N 0.438 115.370 114.554 0.630 0.000 2.885 158 T HA 0.317 4.667 4.350 0.000 0.000 0.322 158 T C 0.334 175.351 174.700 0.528 0.000 1.387 158 T CA -0.140 62.312 62.100 0.586 0.000 1.041 158 T CB 1.087 70.160 68.868 0.342 0.000 1.287 158 T HN 0.542 nan 8.240 nan 0.000 0.491 159 S N 2.483 118.473 115.700 0.484 0.000 2.575 159 S HA 0.334 4.804 4.470 0.000 0.000 0.215 159 S C 0.839 175.642 174.600 0.337 0.000 0.966 159 S CA -0.368 58.087 58.200 0.426 0.000 0.911 159 S CB -0.522 62.956 63.200 0.463 0.000 0.780 159 S HN 0.605 nan 8.310 nan 0.000 0.514 160 L N 2.547 123.991 121.223 0.367 0.000 2.467 160 L HA 0.257 4.597 4.340 0.000 0.000 0.270 160 L C -1.658 175.431 176.870 0.364 0.000 1.205 160 L CA -1.793 53.273 54.840 0.376 0.000 0.828 160 L CB 0.096 42.480 42.059 0.542 0.000 1.101 160 L HN 0.042 nan 8.230 nan 0.000 0.479 161 P HA -0.023 nan 4.420 nan 0.000 0.261 161 P C -0.860 176.444 177.300 0.006 0.000 1.650 161 P CA 0.201 63.351 63.100 0.084 0.000 0.846 161 P CB -0.391 31.310 31.700 0.001 0.000 1.758 162 Y N 1.183 121.587 120.300 0.174 0.000 2.307 162 Y HA 0.323 4.874 4.550 0.000 0.000 0.324 162 Y C -1.450 174.575 175.900 0.209 0.000 1.238 162 Y CA -2.508 55.714 58.100 0.202 0.000 1.280 162 Y CB -0.384 38.217 38.460 0.235 0.000 1.248 162 Y HN 0.066 nan 8.280 nan 0.000 0.508 163 P HA 0.062 nan 4.420 nan 0.000 0.269 163 P C 0.609 178.034 177.300 0.208 0.000 1.215 163 P CA 0.085 63.304 63.100 0.199 0.000 0.780 163 P CB 0.705 32.443 31.700 0.063 0.000 0.898 164 L N -0.512 120.747 121.223 0.059 0.000 4.252 164 L HA -0.301 4.039 4.340 0.000 0.000 0.370 164 L C 0.197 177.013 176.870 -0.089 0.000 0.743 164 L CA 1.561 56.322 54.840 -0.131 0.000 2.767 164 L CB -1.029 40.790 42.059 -0.400 0.000 0.809 164 L HN 0.354 nan 8.230 nan 0.000 0.696 165 F N 0.615 120.794 119.950 0.381 0.000 2.928 165 F HA 0.346 4.873 4.527 0.000 0.000 0.337 165 F C 0.900 176.832 175.800 0.220 0.000 1.259 165 F CA -0.097 57.988 58.000 0.142 0.000 1.267 165 F CB 0.359 39.160 39.000 -0.332 0.000 0.986 165 F HN 0.082 nan 8.300 nan 0.000 0.507 166 Q N 1.829 121.906 119.800 0.461 0.000 2.314 166 Q HA 0.287 4.627 4.340 0.000 0.000 0.257 166 Q C -0.211 176.019 176.000 0.384 0.000 0.975 166 Q CA -0.699 55.346 55.803 0.404 0.000 0.933 166 Q CB 0.923 29.848 28.738 0.312 0.000 1.195 166 Q HN 0.228 nan 8.270 nan 0.000 0.426 167 M N 4.749 124.532 119.600 0.306 0.000 2.664 167 M HA 0.158 4.638 4.480 0.000 0.000 0.332 167 M C -0.772 175.746 176.300 0.363 0.000 1.354 167 M CA 0.076 55.455 55.300 0.132 0.000 1.399 167 M CB 0.237 32.667 32.600 -0.283 0.000 1.224 167 M HN 0.521 nan 8.290 nan 0.000 0.479 168 E N 2.756 123.127 120.200 0.285 0.000 2.290 168 E HA 0.133 4.483 4.350 0.000 0.000 0.277 168 E C -1.180 175.455 176.600 0.059 0.000 1.035 168 E CA -0.495 56.011 56.400 0.176 0.000 0.873 168 E CB 0.721 30.433 29.700 0.020 0.000 1.029 168 E HN 0.625 nan 8.360 nan 0.000 0.419 169 L N 6.175 127.305 121.223 -0.156 0.000 2.315 169 L HA 0.184 4.524 4.340 0.000 0.000 0.283 169 L C -0.532 176.133 176.870 -0.341 0.000 1.089 169 L CA 0.005 54.445 54.840 -0.667 0.000 0.833 169 L CB 0.636 42.310 42.059 -0.641 0.000 1.170 169 L HN 0.623 nan 8.230 nan 0.000 0.442 170 M N 6.454 125.857 119.600 -0.328 0.000 2.227 170 M HA 0.320 4.800 4.480 0.000 0.000 0.316 170 M C -1.167 175.046 176.300 -0.145 0.000 1.144 170 M CA -2.402 52.797 55.300 -0.170 0.000 1.121 170 M CB -0.217 32.316 32.600 -0.113 0.000 1.440 170 M HN 0.315 nan 8.290 nan 0.000 0.473 171 P HA -0.158 nan 4.420 nan 0.000 0.219 171 P C 0.356 177.623 177.300 -0.055 0.000 1.146 171 P CA 1.286 64.351 63.100 -0.059 0.000 0.808 171 P CB 0.026 31.705 31.700 -0.036 0.000 0.779 172 D N -2.308 118.056 120.400 -0.060 0.000 2.325 172 D HA 0.114 4.754 4.640 0.000 0.000 0.225 172 D C 1.370 177.634 176.300 -0.060 0.000 1.096 172 D CA 0.380 54.353 54.000 -0.045 0.000 0.844 172 D CB -0.781 40.002 40.800 -0.029 0.000 0.925 172 D HN 0.200 nan 8.370 nan 0.000 0.513 173 G N 0.282 109.015 108.800 -0.111 0.000 2.199 173 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 173 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 173 G C 0.569 175.352 174.900 -0.195 0.000 0.982 173 G CA 0.634 45.650 45.100 -0.141 0.000 0.632 173 G HN 0.781 nan 8.290 nan 0.000 0.529 174 T N -1.621 112.838 114.554 -0.159 0.000 2.824 174 T HA 0.728 5.079 4.350 0.000 0.000 0.277 174 T C -0.089 174.475 174.700 -0.227 0.000 0.975 174 T CA -0.541 61.504 62.100 -0.092 0.000 0.966 174 T CB 1.827 70.691 68.868 -0.008 0.000 1.054 174 T HN 0.339 nan 8.240 nan 0.000 0.533 175 F N -0.102 119.813 119.950 -0.059 0.000 2.522 175 F HA 0.598 5.125 4.527 0.000 0.000 0.324 175 F C 0.510 176.299 175.800 -0.019 0.000 1.077 175 F CA -0.799 57.154 58.000 -0.079 0.000 0.944 175 F CB 2.323 41.236 39.000 -0.144 0.000 1.175 175 F HN 0.661 nan 8.300 nan 0.000 0.468 176 E N 1.471 121.803 120.200 0.220 0.000 2.292 176 E HA 0.163 4.513 4.350 0.000 0.000 0.272 176 E C -2.005 174.779 176.600 0.307 0.000 0.881 176 E CA -0.829 55.710 56.400 0.230 0.000 0.754 176 E CB 2.367 32.199 29.700 0.219 0.000 1.201 176 E HN 0.510 nan 8.360 nan 0.000 0.425 177 W N 4.717 126.124 121.300 0.179 0.000 2.361 177 W HA 0.331 4.991 4.660 0.000 0.000 0.314 177 W C -1.181 175.509 176.519 0.284 0.000 1.041 177 W CA -0.588 56.895 57.345 0.230 0.000 1.241 177 W CB 0.403 30.011 29.460 0.246 0.000 1.279 177 W HN 0.541 nan 8.180 nan 0.000 0.436 178 H N 4.741 123.769 119.070 -0.070 0.000 2.459 178 H HA 0.797 5.353 4.556 0.000 0.000 0.332 178 H C -0.295 174.796 175.328 -0.396 0.000 1.094 178 H CA -0.768 55.049 56.048 -0.386 0.000 1.224 178 H CB 1.674 31.328 29.762 -0.181 0.000 1.449 178 H HN 0.527 nan 8.280 nan 0.000 0.484 179 A N 3.726 126.273 122.820 -0.454 0.000 2.586 179 A HA 0.326 4.646 4.320 0.000 0.000 0.290 179 A C -2.518 174.907 177.584 -0.265 0.000 1.086 179 A CA -1.328 50.542 52.037 -0.278 0.000 0.665 179 A CB 1.077 19.989 19.000 -0.146 0.000 1.279 179 A HN 0.420 nan 8.150 nan 0.000 0.423 180 P HA 0.129 nan 4.420 nan 0.000 0.231 180 P C -0.010 177.195 177.300 -0.159 0.000 1.168 180 P CA 0.455 63.387 63.100 -0.280 0.000 0.779 180 P CB -0.107 31.389 31.700 -0.339 0.000 0.844 181 F N 1.120 121.108 119.950 0.064 0.000 2.607 181 F HA -0.019 4.508 4.527 0.000 0.000 0.374 181 F C 1.447 177.304 175.800 0.095 0.000 1.104 181 F CA -0.256 57.787 58.000 0.072 0.000 1.296 181 F CB -0.483 38.510 39.000 -0.011 0.000 1.085 181 F HN -0.080 nan 8.300 nan 0.000 0.584 182 D N 4.610 125.168 120.400 0.264 0.000 2.455 182 D HA -0.008 4.633 4.640 0.000 0.000 0.241 182 D C -1.696 174.682 176.300 0.129 0.000 1.138 182 D CA -1.122 52.981 54.000 0.172 0.000 0.877 182 D CB 1.451 42.330 40.800 0.131 0.000 1.187 182 D HN 0.214 nan 8.370 nan 0.000 0.451 183 P HA -0.100 nan 4.420 nan 0.000 0.217 183 P C 0.194 177.477 177.300 -0.029 0.000 1.148 183 P CA 1.137 64.270 63.100 0.054 0.000 0.828 183 P CB 0.289 32.098 31.700 0.182 0.000 0.783 184 D N -1.820 118.594 120.400 0.024 0.000 2.433 184 D HA 0.147 4.788 4.640 0.000 0.000 0.211 184 D C 0.580 176.899 176.300 0.030 0.000 1.114 184 D CA 0.051 54.064 54.000 0.022 0.000 0.837 184 D CB 0.619 41.441 40.800 0.035 0.000 0.984 184 D HN 0.240 nan 8.370 nan 0.000 0.505 185 I N 4.067 124.661 120.570 0.039 0.000 2.352 185 I HA 0.125 4.295 4.170 0.000 0.000 0.290 185 I C -2.092 174.038 176.117 0.023 0.000 1.036 185 I CA -1.785 59.544 61.300 0.049 0.000 1.336 185 I CB 1.206 39.258 38.000 0.086 0.000 1.407 185 I HN -0.347 nan 8.210 nan 0.000 0.497 186 P HA 0.169 nan 4.420 nan 0.000 0.271 186 P C -0.885 176.380 177.300 -0.059 0.000 1.216 186 P CA 0.040 63.150 63.100 0.017 0.000 0.776 186 P CB 0.962 32.680 31.700 0.029 0.000 0.881 187 L N 4.640 125.801 121.223 -0.104 0.000 2.330 187 L HA 0.539 4.879 4.340 0.000 0.000 0.271 187 L C -2.165 174.354 176.870 -0.584 0.000 1.013 187 L CA -2.583 51.981 54.840 -0.460 0.000 0.816 187 L CB 2.451 44.062 42.059 -0.747 0.000 1.287 187 L HN 0.208 nan 8.230 nan 0.000 0.435 188 P HA 0.157 nan 4.420 nan 0.000 0.293 188 P C -1.636 175.100 177.300 -0.941 0.000 1.300 188 P CA -0.379 62.307 63.100 -0.689 0.000 0.792 188 P CB 0.531 31.837 31.700 -0.656 0.000 0.925 189 W N 3.183 124.313 121.300 -0.283 0.000 2.655 189 W HA 0.674 5.334 4.660 0.000 0.000 0.358 189 W C -0.311 176.151 176.519 -0.095 0.000 1.100 189 W CA -0.682 56.530 57.345 -0.221 0.000 1.195 189 W CB 1.640 31.015 29.460 -0.141 0.000 1.403 189 W HN 0.098 nan 8.180 nan 0.000 0.589 190 L N 2.350 123.689 121.223 0.193 0.000 2.516 190 L HA 0.199 4.539 4.340 0.000 0.000 0.267 190 L C -1.217 175.783 176.870 0.216 0.000 0.957 190 L CA -0.515 54.466 54.840 0.235 0.000 0.860 190 L CB 1.785 43.961 42.059 0.195 0.000 1.265 190 L HN 0.382 nan 8.230 nan 0.000 0.403 191 D N 3.823 124.330 120.400 0.178 0.000 2.453 191 D HA 0.237 4.878 4.640 0.000 0.000 0.223 191 D C 0.902 177.267 176.300 0.108 0.000 1.183 191 D CA 0.292 54.344 54.000 0.088 0.000 0.933 191 D CB 1.775 42.622 40.800 0.079 0.000 1.038 191 D HN 0.702 nan 8.370 nan 0.000 0.513 192 A N 3.946 126.806 122.820 0.067 0.000 1.892 192 A HA -0.233 4.087 4.320 0.000 0.000 0.218 192 A C 1.972 179.539 177.584 -0.029 0.000 1.188 192 A CA 1.587 53.618 52.037 -0.010 0.000 0.631 192 A CB -0.361 18.452 19.000 -0.312 0.000 0.822 192 A HN 0.669 nan 8.150 nan 0.000 0.447 193 E N -1.731 118.456 120.200 -0.021 0.000 2.077 193 E HA -0.253 4.098 4.350 0.000 0.000 0.193 193 E C 2.080 178.705 176.600 0.043 0.000 0.989 193 E CA 1.182 57.584 56.400 0.002 0.000 0.800 193 E CB -0.231 29.490 29.700 0.035 0.000 0.746 193 E HN 0.787 nan 8.360 nan 0.000 0.452 194 H N -0.366 118.710 119.070 0.011 0.000 2.448 194 H HA -0.019 4.537 4.556 0.000 0.000 0.292 194 H C 0.763 176.113 175.328 0.037 0.000 1.035 194 H CA 1.407 57.481 56.048 0.043 0.000 1.349 194 H CB 0.578 30.393 29.762 0.088 0.000 1.425 194 H HN 0.204 nan 8.280 nan 0.000 0.539 195 D N -0.534 119.970 120.400 0.173 0.000 2.454 195 D HA 0.032 4.672 4.640 0.000 0.000 0.214 195 D C 2.174 178.458 176.300 -0.026 0.000 1.088 195 D CA 0.060 54.100 54.000 0.067 0.000 0.855 195 D CB 0.561 41.293 40.800 -0.114 0.000 1.025 195 D HN 0.141 nan 8.370 nan 0.000 0.502 196 V N 1.357 121.258 119.914 -0.023 0.000 2.307 196 V HA -0.104 4.016 4.120 0.000 0.000 0.245 196 V C 2.572 178.518 176.094 -0.247 0.000 1.045 196 V CA 2.236 64.488 62.300 -0.081 0.000 1.024 196 V CB -0.810 30.963 31.823 -0.083 0.000 0.651 196 V HN 0.236 nan 8.190 nan 0.000 0.449 197 G N 0.547 109.185 108.800 -0.270 0.000 2.459 197 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 197 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 197 G C -0.241 174.427 174.900 -0.386 0.000 1.183 197 G CA 1.164 46.076 45.100 -0.313 0.000 0.776 197 G HN 0.492 nan 8.290 nan 0.000 0.552 198 P HA -0.033 nan 4.420 nan 0.000 0.215 198 P C 2.205 179.210 177.300 -0.491 0.000 1.153 198 P CA 1.986 64.595 63.100 -0.819 0.000 0.853 198 P CB -0.126 30.390 31.700 -1.975 0.000 0.788 199 A N -0.693 121.935 122.820 -0.320 0.000 1.902 199 A HA -0.155 4.165 4.320 0.000 0.000 0.217 199 A C 2.199 179.641 177.584 -0.237 0.000 1.181 199 A CA 1.398 53.391 52.037 -0.074 0.000 0.623 199 A CB -1.638 17.431 19.000 0.116 0.000 0.818 199 A HN 0.102 nan 8.150 nan 0.000 0.443 200 L N -0.663 120.346 121.223 -0.356 0.000 2.046 200 L HA -0.159 4.181 4.340 0.000 0.000 0.208 200 L C 2.565 179.187 176.870 -0.413 0.000 1.077 200 L CA 0.905 55.429 54.840 -0.527 0.000 0.747 200 L CB -0.524 41.133 42.059 -0.670 0.000 0.896 200 L HN 0.372 nan 8.230 nan 0.000 0.432 201 L N -0.539 120.559 121.223 -0.208 0.000 2.046 201 L HA -0.252 4.088 4.340 0.000 0.000 0.208 201 L C 2.697 179.584 176.870 0.028 0.000 1.077 201 L CA 1.161 55.990 54.840 -0.018 0.000 0.747 201 L CB -0.335 41.694 42.059 -0.051 0.000 0.896 201 L HN 0.323 nan 8.230 nan 0.000 0.432 202 Q N 0.495 120.278 119.800 -0.028 0.000 2.119 202 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 202 Q C 2.009 178.049 176.000 0.068 0.000 0.972 202 Q CA 1.582 57.423 55.803 0.062 0.000 0.847 202 Q CB -0.187 28.611 28.738 0.100 0.000 0.903 202 Q HN 0.476 nan 8.270 nan 0.000 0.433 203 I N -0.524 119.967 120.570 -0.131 0.000 2.226 203 I HA -0.264 3.906 4.170 0.000 0.000 0.245 203 I C 1.723 177.869 176.117 0.048 0.000 1.100 203 I CA 1.180 62.352 61.300 -0.213 0.000 1.374 203 I CB -0.311 37.316 38.000 -0.622 0.000 1.057 203 I HN 0.200 nan 8.210 nan 0.000 0.413 204 F N 0.942 120.896 119.950 0.007 0.000 2.134 204 F HA -0.208 4.320 4.527 0.000 0.000 0.299 204 F C 2.621 178.527 175.800 0.176 0.000 1.097 204 F CA 1.073 59.126 58.000 0.090 0.000 1.264 204 F CB -0.261 38.724 39.000 -0.026 0.000 1.001 204 F HN -0.105 nan 8.300 nan 0.000 0.479 205 K N 0.235 120.829 120.400 0.323 0.000 2.032 205 K HA -0.196 4.124 4.320 0.000 0.000 0.209 205 K C 1.562 178.298 176.600 0.227 0.000 1.048 205 K CA 1.837 58.267 56.287 0.238 0.000 0.927 205 K CB -0.328 32.284 32.500 0.187 0.000 0.712 205 K HN 0.156 nan 8.250 nan 0.000 0.441 206 D N -0.380 120.182 120.400 0.270 0.000 2.117 206 D HA -0.046 4.594 4.640 0.000 0.000 0.197 206 D C 1.080 177.510 176.300 0.217 0.000 0.987 206 D CA 1.332 55.481 54.000 0.248 0.000 0.829 206 D CB -0.338 40.708 40.800 0.411 0.000 0.961 206 D HN 0.399 nan 8.370 nan 0.000 0.460 207 G N -0.092 108.916 108.800 0.347 0.000 2.828 207 G HA2 -0.195 3.765 3.960 0.000 0.000 0.463 207 G HA3 -0.195 3.765 3.960 0.000 0.000 0.463 207 G C -2.009 172.892 174.900 0.002 0.000 1.394 207 G CA -0.334 44.905 45.100 0.231 0.000 0.862 207 G HN 0.003 nan 8.290 nan 0.000 0.540 208 P HA -0.102 nan 4.420 nan 0.000 0.218 208 P C 1.947 179.183 177.300 -0.106 0.000 1.148 208 P CA 1.642 64.569 63.100 -0.287 0.000 0.822 208 P CB 0.099 31.655 31.700 -0.241 0.000 0.784 209 Q N -0.467 119.282 119.800 -0.085 0.000 2.124 209 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 209 Q C 1.715 177.624 176.000 -0.152 0.000 0.977 209 Q CA 1.383 57.137 55.803 -0.083 0.000 0.850 209 Q CB -0.305 28.393 28.738 -0.067 0.000 0.901 209 Q HN 0.318 nan 8.270 nan 0.000 0.429 210 K N -1.728 118.528 120.400 -0.239 0.000 2.242 210 K HA -0.014 4.306 4.320 0.000 0.000 0.200 210 K C 1.205 177.276 176.600 -0.882 0.000 1.050 210 K CA 0.527 56.463 56.287 -0.585 0.000 0.981 210 K CB 0.151 32.233 32.500 -0.698 0.000 0.795 210 K HN 0.289 nan 8.250 nan 0.000 0.477 211 W N 1.000 122.191 121.300 -0.183 0.000 2.518 211 W HA 0.221 4.881 4.660 0.000 0.000 0.352 211 W C 0.306 176.905 176.519 0.134 0.000 0.952 211 W CA -0.934 56.307 57.345 -0.173 0.000 1.624 211 W CB 0.183 29.634 29.460 -0.015 0.000 1.135 211 W HN -0.143 nan 8.180 nan 0.000 0.540 212 N N 1.289 120.152 118.700 0.273 0.000 2.447 212 N HA 0.201 4.941 4.740 0.000 0.000 0.263 212 N C 1.179 176.883 175.510 0.324 0.000 1.226 212 N CA 1.892 55.073 53.050 0.219 0.000 0.906 212 N CB 0.834 39.370 38.487 0.081 0.000 1.060 212 N HN 0.338 nan 8.380 nan 0.000 0.468 213 G N 2.024 110.989 108.800 0.275 0.000 2.184 213 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 213 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 213 G C 0.062 175.123 174.900 0.268 0.000 0.975 213 G CA 0.205 45.468 45.100 0.271 0.000 0.642 213 G HN 0.780 nan 8.290 nan 0.000 0.536 214 H N 0.181 119.429 119.070 0.297 0.000 2.482 214 H HA 0.515 5.071 4.556 0.000 0.000 0.344 214 H C 0.568 176.111 175.328 0.358 0.000 1.151 214 H CA -0.188 56.057 56.048 0.328 0.000 1.300 214 H CB 0.848 30.900 29.762 0.484 0.000 1.494 214 H HN 0.218 nan 8.280 nan 0.000 0.542 215 R N 1.751 122.482 120.500 0.386 0.000 2.514 215 R HA 0.516 4.856 4.340 0.000 0.000 0.301 215 R C -0.580 175.890 176.300 0.285 0.000 0.962 215 R CA -0.649 55.665 56.100 0.356 0.000 0.882 215 R CB 1.563 31.926 30.300 0.107 0.000 1.143 215 R HN 0.446 nan 8.270 nan 0.000 0.452 216 I N 1.580 122.280 120.570 0.216 0.000 2.499 216 I HA 0.310 4.480 4.170 0.000 0.000 0.288 216 I C -0.239 175.807 176.117 -0.120 0.000 1.048 216 I CA -0.861 60.443 61.300 0.006 0.000 1.062 216 I CB 2.185 40.011 38.000 -0.290 0.000 1.238 216 I HN 0.641 nan 8.210 nan 0.000 0.426 217 A N 7.502 130.100 122.820 -0.370 0.000 2.350 217 A HA 0.406 4.726 4.320 0.000 0.000 0.293 217 A C -0.037 177.275 177.584 -0.455 0.000 1.231 217 A CA -0.191 51.369 52.037 -0.795 0.000 0.883 217 A CB -0.039 18.256 19.000 -1.175 0.000 1.133 217 A HN 0.765 nan 8.150 nan 0.000 0.533 218 L N 3.743 124.779 121.223 -0.312 0.000 2.384 218 L HA 0.225 4.565 4.340 0.000 0.000 0.258 218 L C 0.502 177.257 176.870 -0.193 0.000 1.266 218 L CA 0.166 54.854 54.840 -0.254 0.000 1.162 218 L CB -0.177 41.820 42.059 -0.104 0.000 1.375 218 L HN 0.777 nan 8.230 nan 0.000 0.420 219 T N -0.373 113.962 114.554 -0.365 0.000 3.032 219 T HA 0.377 4.727 4.350 0.000 0.000 0.312 219 T C 0.199 174.608 174.700 -0.485 0.000 1.078 219 T CA -0.363 61.601 62.100 -0.225 0.000 1.028 219 T CB 0.882 69.673 68.868 -0.129 0.000 1.091 219 T HN 0.222 nan 8.240 nan 0.000 0.457 220 F N 2.146 121.918 119.950 -0.296 0.000 2.731 220 F HA 0.376 4.903 4.527 0.000 0.000 0.298 220 F C 1.218 176.534 175.800 -0.807 0.000 1.106 220 F CA -0.436 57.145 58.000 -0.698 0.000 1.329 220 F CB 0.662 39.139 39.000 -0.872 0.000 1.100 220 F HN 0.704 nan 8.300 nan 0.000 0.592 221 E N -0.300 119.780 120.200 -0.199 0.000 2.375 221 E HA 0.390 4.740 4.350 0.000 0.000 0.280 221 E C -1.216 175.421 176.600 0.062 0.000 0.972 221 E CA -0.965 55.388 56.400 -0.079 0.000 0.782 221 E CB 1.894 31.634 29.700 0.065 0.000 1.229 221 E HN -0.045 nan 8.360 nan 0.000 0.439 222 T N 0.868 115.459 114.554 0.063 0.000 2.823 222 T HA 0.718 5.068 4.350 0.000 0.000 0.279 222 T C -0.236 174.560 174.700 0.160 0.000 0.998 222 T CA -0.741 61.417 62.100 0.097 0.000 0.994 222 T CB 0.692 69.566 68.868 0.009 0.000 0.960 222 T HN 0.443 nan 8.240 nan 0.000 0.448 223 L N 2.437 123.827 121.223 0.278 0.000 2.493 223 L HA 0.520 4.860 4.340 0.000 0.000 0.265 223 L C 0.398 177.406 176.870 0.231 0.000 0.954 223 L CA -1.097 53.854 54.840 0.186 0.000 0.844 223 L CB 2.656 44.735 42.059 0.032 0.000 1.302 223 L HN 0.972 nan 8.230 nan 0.000 0.405 224 S N 1.197 116.958 115.700 0.101 0.000 2.614 224 S HA 0.355 4.825 4.470 0.000 0.000 0.265 224 S C -2.062 172.559 174.600 0.035 0.000 1.303 224 S CA -0.986 57.245 58.200 0.050 0.000 1.000 224 S CB 1.115 64.318 63.200 0.006 0.000 0.935 224 S HN 0.413 nan 8.310 nan 0.000 0.551 225 P HA -0.098 nan 4.420 nan 0.000 0.216 225 P C 1.521 178.710 177.300 -0.185 0.000 1.150 225 P CA 0.740 63.674 63.100 -0.277 0.000 0.843 225 P CB -0.107 30.702 31.700 -1.485 0.000 0.787 226 V N -0.381 119.434 119.914 -0.165 0.000 2.343 226 V HA -0.278 3.842 4.120 0.000 0.000 0.247 226 V C 2.397 178.499 176.094 0.015 0.000 1.051 226 V CA 1.866 64.159 62.300 -0.012 0.000 1.036 226 V CB -1.227 30.604 31.823 0.013 0.000 0.654 226 V HN 0.211 nan 8.190 nan 0.000 0.451 227 Q N -0.744 119.057 119.800 0.002 0.000 2.167 227 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 227 Q C 2.335 178.316 176.000 -0.031 0.000 0.970 227 Q CA 1.421 57.223 55.803 -0.002 0.000 0.855 227 Q CB -0.256 28.486 28.738 0.006 0.000 0.911 227 Q HN 0.536 nan 8.270 nan 0.000 0.438 228 V N 0.326 120.209 119.914 -0.051 0.000 2.295 228 V HA -0.321 3.799 4.120 0.000 0.000 0.246 228 V C 2.314 178.380 176.094 -0.047 0.000 1.049 228 V CA 1.583 63.795 62.300 -0.147 0.000 1.024 228 V CB -0.507 31.175 31.823 -0.234 0.000 0.648 228 V HN 0.518 nan 8.190 nan 0.000 0.447 229 C N 0.163 119.466 119.300 0.006 0.000 2.425 229 C HA -0.075 4.385 4.460 0.000 0.000 0.277 229 C C 3.074 178.088 174.990 0.040 0.000 1.280 229 C CA 0.693 59.720 59.018 0.015 0.000 1.744 229 C CB -1.368 26.440 27.740 0.113 0.000 1.989 229 C HN 0.638 nan 8.230 nan 0.000 0.491 230 A N 0.449 123.287 122.820 0.030 0.000 1.933 230 A HA 0.073 4.393 4.320 0.000 0.000 0.218 230 A C 2.344 179.928 177.584 0.000 0.000 1.175 230 A CA 1.989 54.037 52.037 0.020 0.000 0.628 230 A CB -0.746 18.262 19.000 0.013 0.000 0.814 230 A HN 0.570 nan 8.150 nan 0.000 0.444 231 A N -1.302 121.507 122.820 -0.018 0.000 1.898 231 A HA 0.048 4.368 4.320 0.000 0.000 0.216 231 A C 1.928 179.442 177.584 -0.118 0.000 1.181 231 A CA 1.386 53.377 52.037 -0.078 0.000 0.620 231 A CB -0.672 18.253 19.000 -0.125 0.000 0.819 231 A HN 0.438 nan 8.150 nan 0.000 0.442 232 F N 0.020 119.815 119.950 -0.258 0.000 2.186 232 F HA -0.108 4.419 4.527 0.000 0.000 0.299 232 F C 2.948 178.627 175.800 -0.201 0.000 1.090 232 F CA 1.462 59.272 58.000 -0.317 0.000 1.307 232 F CB -0.435 38.270 39.000 -0.491 0.000 1.019 232 F HN 0.250 nan 8.300 nan 0.000 0.489 233 S N -0.039 115.694 115.700 0.056 0.000 2.353 233 S HA -0.208 4.262 4.470 0.000 0.000 0.222 233 S C 2.308 176.914 174.600 0.011 0.000 1.035 233 S CA 1.420 59.644 58.200 0.040 0.000 1.025 233 S CB -0.166 63.060 63.200 0.043 0.000 0.902 233 S HN 0.283 nan 8.310 nan 0.000 0.440 234 R N 0.467 120.958 120.500 -0.016 0.000 2.091 234 R HA -0.052 4.288 4.340 0.000 0.000 0.238 234 R C 2.614 178.885 176.300 -0.047 0.000 1.136 234 R CA 1.372 57.454 56.100 -0.030 0.000 0.959 234 R CB -0.586 29.687 30.300 -0.045 0.000 0.856 234 R HN 0.502 nan 8.270 nan 0.000 0.437 235 A N 0.742 123.506 122.820 -0.094 0.000 1.898 235 A HA -0.088 4.232 4.320 0.000 0.000 0.216 235 A C 1.943 179.500 177.584 -0.045 0.000 1.181 235 A CA 1.179 53.145 52.037 -0.118 0.000 0.620 235 A CB -0.229 18.620 19.000 -0.253 0.000 0.819 235 A HN 0.210 nan 8.150 nan 0.000 0.442 236 L N -1.397 119.823 121.223 -0.005 0.000 2.640 236 L HA 0.133 4.473 4.340 0.000 0.000 0.230 236 L C -0.154 176.783 176.870 0.111 0.000 1.123 236 L CA -0.163 54.733 54.840 0.093 0.000 0.900 236 L CB -0.261 41.870 42.059 0.120 0.000 1.146 236 L HN 0.333 nan 8.230 nan 0.000 0.484 237 N N 2.218 120.959 118.700 0.068 0.000 2.725 237 N HA -0.175 4.566 4.740 0.000 0.000 0.251 237 N C -0.306 175.261 175.510 0.095 0.000 1.031 237 N CA 0.919 54.010 53.050 0.069 0.000 0.720 237 N CB -0.659 37.866 38.487 0.063 0.000 0.930 237 N HN 0.494 nan 8.380 nan 0.000 0.543 238 R N -0.071 120.492 120.500 0.106 0.000 2.799 238 R HA 0.404 4.744 4.340 0.000 0.000 0.270 238 R C 0.070 176.436 176.300 0.111 0.000 1.010 238 R CA -0.876 55.301 56.100 0.128 0.000 0.916 238 R CB 2.216 32.645 30.300 0.215 0.000 1.228 238 R HN 0.112 nan 8.270 nan 0.000 0.469 239 R N 1.482 122.042 120.500 0.100 0.000 2.340 239 R HA 0.326 4.666 4.340 0.000 0.000 0.300 239 R C -1.107 175.264 176.300 0.118 0.000 1.069 239 R CA -0.111 56.041 56.100 0.085 0.000 0.984 239 R CB 0.698 31.035 30.300 0.062 0.000 1.003 239 R HN 0.294 nan 8.270 nan 0.000 0.459 240 V N 3.994 123.970 119.914 0.103 0.000 2.525 240 V HA 0.346 4.466 4.120 0.000 0.000 0.299 240 V C -0.504 175.654 176.094 0.106 0.000 1.034 240 V CA -0.718 61.649 62.300 0.112 0.000 0.863 240 V CB 2.092 33.946 31.823 0.051 0.000 0.999 240 V HN 0.858 nan 8.190 nan 0.000 0.423 241 T N 3.872 118.507 114.554 0.134 0.000 2.863 241 T HA 0.530 4.881 4.350 0.000 0.000 0.285 241 T C -1.175 173.646 174.700 0.203 0.000 1.009 241 T CA -0.401 61.784 62.100 0.140 0.000 0.989 241 T CB 1.628 70.552 68.868 0.095 0.000 1.004 241 T HN 0.562 nan 8.240 nan 0.000 0.455 242 Y N 2.276 122.607 120.300 0.052 0.000 2.323 242 Y HA 0.611 5.161 4.550 0.000 0.000 0.331 242 Y C -0.939 174.908 175.900 -0.090 0.000 1.092 242 Y CA -0.570 57.532 58.100 0.003 0.000 1.150 242 Y CB 0.879 39.319 38.460 -0.032 0.000 1.200 242 Y HN 0.361 nan 8.280 nan 0.000 0.472 243 V N 6.451 125.793 119.914 -0.952 0.000 2.482 243 V HA 0.183 4.303 4.120 0.000 0.000 0.295 243 V C -0.626 174.788 176.094 -1.132 0.000 1.026 243 V CA -1.016 60.754 62.300 -0.882 0.000 0.856 243 V CB 1.370 32.590 31.823 -1.005 0.000 1.001 243 V HN 0.700 nan 8.190 nan 0.000 0.424 244 Q N 3.990 123.362 119.800 -0.712 0.000 2.296 244 Q HA 0.465 4.805 4.340 0.000 0.000 0.262 244 Q C -0.777 175.016 176.000 -0.346 0.000 0.981 244 Q CA 0.039 55.577 55.803 -0.442 0.000 0.905 244 Q CB 1.628 30.299 28.738 -0.110 0.000 1.186 244 Q HN 0.842 nan 8.270 nan 0.000 0.399 245 V N 2.521 122.258 119.914 -0.295 0.000 2.789 245 V HA 0.451 4.572 4.120 0.000 0.000 0.311 245 V C -2.370 173.627 176.094 -0.162 0.000 1.073 245 V CA -1.925 60.249 62.300 -0.210 0.000 0.921 245 V CB 1.672 33.385 31.823 -0.184 0.000 1.009 245 V HN 0.529 nan 8.190 nan 0.000 0.426 246 P HA -0.005 nan 4.420 nan 0.000 0.216 246 P C 0.109 177.337 177.300 -0.119 0.000 1.150 246 P CA 1.356 64.388 63.100 -0.113 0.000 0.837 246 P CB 0.189 31.834 31.700 -0.092 0.000 0.786 247 K N -0.704 119.630 120.400 -0.110 0.000 2.259 247 K HA 0.444 4.764 4.320 0.000 0.000 0.249 247 K C -1.007 175.528 176.600 -0.109 0.000 0.942 247 K CA -1.050 55.172 56.287 -0.107 0.000 0.816 247 K CB 2.582 35.031 32.500 -0.084 0.000 1.155 247 K HN -0.366 nan 8.250 nan 0.000 0.428 248 V N 2.545 122.384 119.914 -0.124 0.000 2.405 248 V HA 0.050 4.170 4.120 0.000 0.000 0.264 248 V C 0.341 176.385 176.094 -0.083 0.000 1.048 248 V CA -0.292 61.938 62.300 -0.116 0.000 0.966 248 V CB 0.630 32.357 31.823 -0.159 0.000 1.015 248 V HN 0.726 nan 8.190 nan 0.000 0.477 249 E N 5.090 125.261 120.200 -0.048 0.000 2.376 249 E HA 0.148 4.498 4.350 0.000 0.000 0.266 249 E C -0.777 175.804 176.600 -0.032 0.000 1.009 249 E CA -0.531 55.849 56.400 -0.033 0.000 0.902 249 E CB 0.588 30.280 29.700 -0.013 0.000 0.972 249 E HN 0.481 nan 8.360 nan 0.000 0.439 250 I N 5.815 126.362 120.570 -0.038 0.000 2.337 250 I HA 0.121 4.291 4.170 0.000 0.000 0.285 250 I C 0.506 176.608 176.117 -0.026 0.000 1.041 250 I CA -0.129 61.150 61.300 -0.035 0.000 1.199 250 I CB 0.877 38.849 38.000 -0.047 0.000 1.370 250 I HN 0.602 nan 8.210 nan 0.000 0.470 251 K N 3.836 124.221 120.400 -0.024 0.000 2.374 251 K HA 0.211 4.531 4.320 0.000 0.000 0.196 251 K C 0.376 176.944 176.600 -0.053 0.000 1.023 251 K CA 0.289 56.557 56.287 -0.032 0.000 1.103 251 K CB 0.621 33.106 32.500 -0.024 0.000 0.848 251 K HN 0.585 nan 8.250 nan 0.000 0.528 252 V N -2.263 117.614 119.914 -0.063 0.000 3.130 252 V HA 0.399 4.519 4.120 0.000 0.000 0.310 252 V C -1.013 175.065 176.094 -0.028 0.000 1.158 252 V CA -1.567 60.687 62.300 -0.077 0.000 1.029 252 V CB 1.624 33.333 31.823 -0.189 0.000 1.057 252 V HN -0.068 nan 8.190 nan 0.000 0.436 253 N N 2.499 121.192 118.700 -0.012 0.000 2.483 253 N HA 0.539 5.279 4.740 0.000 0.000 0.264 253 N C -0.345 175.199 175.510 0.057 0.000 1.197 253 N CA 0.273 53.334 53.050 0.019 0.000 0.927 253 N CB 0.854 39.353 38.487 0.020 0.000 1.065 253 N HN 0.937 nan 8.380 nan 0.000 0.461 254 I N -1.603 119.015 120.570 0.079 0.000 2.994 254 I HA 0.635 4.806 4.170 0.000 0.000 0.306 254 I C -2.667 173.526 176.117 0.127 0.000 1.195 254 I CA -2.398 58.992 61.300 0.150 0.000 1.001 254 I CB 1.849 39.992 38.000 0.239 0.000 1.244 254 I HN 0.138 nan 8.210 nan 0.000 0.437 255 P HA 0.221 nan 4.420 nan 0.000 0.272 255 P C 0.859 178.226 177.300 0.112 0.000 1.223 255 P CA -0.561 62.607 63.100 0.112 0.000 0.784 255 P CB 1.219 32.985 31.700 0.110 0.000 0.923 256 V N 1.876 121.833 119.914 0.071 0.000 2.469 256 V HA -0.193 3.927 4.120 0.000 0.000 0.251 256 V C 2.402 178.534 176.094 0.063 0.000 1.064 256 V CA 2.600 64.930 62.300 0.051 0.000 1.066 256 V CB -1.488 30.354 31.823 0.032 0.000 0.667 256 V HN 0.902 nan 8.190 nan 0.000 0.461 257 G N -1.743 107.108 108.800 0.084 0.000 2.440 257 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 257 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 257 G C 1.600 176.591 174.900 0.152 0.000 1.154 257 G CA 1.099 46.255 45.100 0.093 0.000 0.767 257 G HN 0.588 nan 8.290 nan 0.000 0.552 258 Y N 0.748 121.062 120.300 0.024 0.000 2.263 258 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 258 Y C 3.044 178.951 175.900 0.012 0.000 1.130 258 Y CA 1.188 59.307 58.100 0.031 0.000 1.179 258 Y CB 0.045 38.542 38.460 0.063 0.000 0.998 258 Y HN 0.148 nan 8.280 nan 0.000 0.532 259 R N 0.774 121.273 120.500 -0.002 0.000 2.081 259 R HA -0.190 4.150 4.340 0.000 0.000 0.235 259 R C 1.849 178.087 176.300 -0.104 0.000 1.131 259 R CA 2.126 58.162 56.100 -0.107 0.000 0.960 259 R CB -0.171 30.103 30.300 -0.042 0.000 0.856 259 R HN 0.475 nan 8.270 nan 0.000 0.436 260 E N -0.280 119.892 120.200 -0.047 0.000 2.152 260 E HA -0.232 4.118 4.350 0.000 0.000 0.192 260 E C 1.968 178.518 176.600 -0.084 0.000 0.983 260 E CA 0.971 57.339 56.400 -0.054 0.000 0.818 260 E CB 0.015 29.701 29.700 -0.024 0.000 0.758 260 E HN 0.311 nan 8.360 nan 0.000 0.467 261 Q N 1.337 121.098 119.800 -0.065 0.000 2.050 261 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 261 Q C 2.045 177.946 176.000 -0.165 0.000 0.980 261 Q CA 1.300 57.042 55.803 -0.103 0.000 0.840 261 Q CB -0.193 28.572 28.738 0.044 0.000 0.898 261 Q HN 0.267 nan 8.270 nan 0.000 0.424 262 L N 0.029 121.120 121.223 -0.219 0.000 2.083 262 L HA -0.174 4.166 4.340 0.000 0.000 0.209 262 L C 2.378 179.135 176.870 -0.189 0.000 1.083 262 L CA 1.585 56.276 54.840 -0.249 0.000 0.752 262 L CB -0.391 41.450 42.059 -0.363 0.000 0.899 262 L HN 0.324 nan 8.230 nan 0.000 0.433 263 E N -0.059 120.045 120.200 -0.160 0.000 2.106 263 E HA -0.177 4.173 4.350 0.000 0.000 0.192 263 E C 2.284 178.806 176.600 -0.130 0.000 0.984 263 E CA 1.041 57.363 56.400 -0.129 0.000 0.806 263 E CB -0.060 29.579 29.700 -0.100 0.000 0.750 263 E HN 0.475 nan 8.360 nan 0.000 0.458 264 A N 0.926 123.657 122.820 -0.148 0.000 1.930 264 A HA -0.149 4.171 4.320 0.000 0.000 0.217 264 A C 2.018 179.482 177.584 -0.199 0.000 1.175 264 A CA 0.841 52.773 52.037 -0.175 0.000 0.627 264 A CB -0.319 18.551 19.000 -0.217 0.000 0.815 264 A HN 0.154 nan 8.150 nan 0.000 0.443 265 I N 0.240 120.714 120.570 -0.161 0.000 2.286 265 I HA -0.211 3.959 4.170 0.000 0.000 0.248 265 I C 2.269 178.348 176.117 -0.064 0.000 1.115 265 I CA 1.482 62.772 61.300 -0.018 0.000 1.392 265 I CB -1.586 36.385 38.000 -0.048 0.000 1.065 265 I HN 0.470 nan 8.210 nan 0.000 0.418 266 E N 0.398 120.515 120.200 -0.139 0.000 2.058 266 E HA -0.172 4.178 4.350 0.000 0.000 0.194 266 E C 2.369 178.897 176.600 -0.121 0.000 0.997 266 E CA 1.364 57.678 56.400 -0.144 0.000 0.801 266 E CB -0.008 29.610 29.700 -0.137 0.000 0.746 266 E HN 0.257 nan 8.360 nan 0.000 0.450 267 V N 0.528 120.374 119.914 -0.113 0.000 2.255 267 V HA -0.211 3.909 4.120 0.000 0.000 0.243 267 V C 2.314 178.377 176.094 -0.053 0.000 1.038 267 V CA 1.306 63.563 62.300 -0.073 0.000 1.008 267 V CB -0.386 31.424 31.823 -0.022 0.000 0.645 267 V HN 0.126 nan 8.190 nan 0.000 0.449 268 V N -0.548 119.230 119.914 -0.227 0.000 2.287 268 V HA -0.248 3.872 4.120 0.000 0.000 0.248 268 V C 2.088 177.754 176.094 -0.713 0.000 1.053 268 V CA 2.430 64.391 62.300 -0.566 0.000 1.027 268 V CB -0.668 30.538 31.823 -1.029 0.000 0.646 268 V HN 0.486 nan 8.190 nan 0.000 0.447 269 F N 0.021 119.888 119.950 -0.138 0.000 2.383 269 F HA 0.277 4.804 4.527 0.000 0.000 0.287 269 F C 2.382 178.134 175.800 -0.080 0.000 1.069 269 F CA 0.849 58.806 58.000 -0.070 0.000 1.402 269 F CB -0.976 38.029 39.000 0.010 0.000 1.116 269 F HN 0.142 nan 8.300 nan 0.000 0.549 270 G N 0.137 108.937 108.800 0.000 0.000 2.414 270 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 270 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 270 G C 1.447 176.311 174.900 -0.062 0.000 1.188 270 G CA 0.894 45.963 45.100 -0.052 0.000 0.783 270 G HN 0.328 nan 8.290 nan 0.000 0.537 271 E N -0.460 119.673 120.200 -0.111 0.000 2.057 271 E HA 0.029 4.379 4.350 0.000 0.000 0.190 271 E C 2.233 178.714 176.600 -0.198 0.000 0.969 271 E CA 0.520 56.810 56.400 -0.183 0.000 0.812 271 E CB -0.069 29.457 29.700 -0.290 0.000 0.777 271 E HN 0.571 nan 8.360 nan 0.000 0.455 272 H N 0.666 119.691 119.070 -0.074 0.000 2.535 272 H HA 0.160 4.716 4.556 0.000 0.000 0.273 272 H C -0.034 175.248 175.328 -0.076 0.000 0.983 272 H CA 0.426 56.445 56.048 -0.048 0.000 1.238 272 H CB 0.190 29.879 29.762 -0.123 0.000 1.412 272 H HN -0.045 nan 8.280 nan 0.000 0.562 273 K N -0.128 120.277 120.400 0.010 0.000 3.077 273 K HA -0.189 4.131 4.320 0.000 0.000 0.264 273 K C -0.187 176.397 176.600 -0.028 0.000 1.008 273 K CA 0.038 56.358 56.287 0.054 0.000 0.740 273 K CB -1.362 31.192 32.500 0.092 0.000 1.273 273 K HN 0.397 nan 8.250 nan 0.000 0.477 274 A N 0.931 123.551 122.820 -0.332 0.000 2.332 274 A HA 0.442 4.762 4.320 0.000 0.000 0.258 274 A C -2.025 175.458 177.584 -0.168 0.000 1.087 274 A CA -1.061 50.588 52.037 -0.647 0.000 0.802 274 A CB 0.170 18.159 19.000 -1.684 0.000 1.042 274 A HN -0.005 nan 8.150 nan 0.000 0.489 275 P HA 0.102 nan 4.420 nan 0.000 0.271 275 P C 0.105 177.648 177.300 0.404 0.000 1.218 275 P CA 0.048 63.257 63.100 0.181 0.000 0.780 275 P CB 0.280 32.071 31.700 0.151 0.000 0.901 276 Y N 1.991 122.448 120.300 0.261 0.000 2.181 276 Y HA -0.032 4.518 4.550 0.000 0.000 0.288 276 Y C 0.466 176.414 175.900 0.081 0.000 1.146 276 Y CA 1.534 59.750 58.100 0.194 0.000 1.164 276 Y CB 0.040 38.233 38.460 -0.446 0.000 0.982 276 Y HN 0.157 nan 8.280 nan 0.000 0.515 277 F N 2.156 122.234 119.950 0.213 0.000 2.311 277 F HA 0.340 4.867 4.527 0.000 0.000 0.371 277 F C -1.720 174.084 175.800 0.007 0.000 1.083 277 F CA -3.692 54.335 58.000 0.046 0.000 1.113 277 F CB 0.880 39.846 39.000 -0.057 0.000 1.349 277 F HN -0.018 nan 8.300 nan 0.000 0.470 278 P HA -0.010 nan 4.420 nan 0.000 0.249 278 P C 0.279 177.308 177.300 -0.453 0.000 1.229 278 P CA 0.492 63.536 63.100 -0.094 0.000 0.788 278 P CB 0.664 32.356 31.700 -0.013 0.000 1.072 279 L N 1.287 122.130 121.223 -0.633 0.000 2.525 279 L HA 0.020 4.360 4.340 0.000 0.000 0.278 279 L C -0.896 175.705 176.870 -0.449 0.000 1.218 279 L CA -0.640 53.675 54.840 -0.874 0.000 0.878 279 L CB -0.331 41.260 42.059 -0.781 0.000 1.127 279 L HN -0.131 nan 8.230 nan 0.000 0.492 280 P HA -0.226 nan 4.420 nan 0.000 0.216 280 P C 1.347 178.543 177.300 -0.173 0.000 1.154 280 P CA 1.455 64.459 63.100 -0.160 0.000 0.865 280 P CB 0.146 31.788 31.700 -0.095 0.000 0.789 281 E N -1.237 118.775 120.200 -0.313 0.000 2.268 281 E HA -0.161 4.189 4.350 0.000 0.000 0.195 281 E C 1.563 178.038 176.600 -0.209 0.000 0.995 281 E CA 0.975 57.187 56.400 -0.314 0.000 0.836 281 E CB -1.002 28.410 29.700 -0.479 0.000 0.763 281 E HN 0.314 nan 8.360 nan 0.000 0.491 282 F N 1.522 121.376 119.950 -0.160 0.000 2.446 282 F HA 0.075 4.602 4.527 0.000 0.000 0.292 282 F C 1.737 177.516 175.800 -0.034 0.000 1.096 282 F CA 0.237 58.161 58.000 -0.127 0.000 1.438 282 F CB 0.511 39.397 39.000 -0.190 0.000 1.107 282 F HN 0.014 nan 8.300 nan 0.000 0.546 283 S N 0.560 116.346 115.700 0.143 0.000 2.526 283 S HA 0.332 4.802 4.470 0.000 0.000 0.247 283 S C 0.097 174.738 174.600 0.068 0.000 1.076 283 S CA -0.829 57.438 58.200 0.112 0.000 1.105 283 S CB -0.533 62.735 63.200 0.113 0.000 0.793 283 S HN 0.142 nan 8.310 nan 0.000 0.458 316 R N 0.315 120.827 120.500 0.019 0.000 2.787 316 R HA 0.413 4.753 4.340 0.000 0.000 0.271 316 R C 0.754 177.053 176.300 -0.001 0.000 0.993 316 R CA -0.578 55.528 56.100 0.011 0.000 0.993 316 R CB 1.362 31.660 30.300 -0.002 0.000 1.155 316 R HN 0.414 nan 8.270 nan 0.000 0.486 317 V N 0.807 120.719 119.914 -0.004 0.000 2.867 317 V HA -0.175 3.945 4.120 0.000 0.000 0.260 317 V C 1.299 177.319 176.094 -0.122 0.000 1.099 317 V CA 2.569 64.852 62.300 -0.029 0.000 1.122 317 V CB -0.462 31.353 31.823 -0.013 0.000 0.708 317 V HN 1.037 nan 8.190 nan 0.000 0.490 318 T N -4.483 109.988 114.554 -0.139 0.000 3.107 318 T HA -0.004 4.346 4.350 0.000 0.000 0.249 318 T C 1.319 175.885 174.700 -0.223 0.000 1.096 318 T CA 0.553 62.504 62.100 -0.249 0.000 1.012 318 T CB -0.206 68.500 68.868 -0.270 0.000 0.977 318 T HN 0.416 nan 8.240 nan 0.000 0.527 319 D N 2.428 122.763 120.400 -0.109 0.000 2.103 319 D HA -0.115 4.525 4.640 0.000 0.000 0.190 319 D C 2.110 178.385 176.300 -0.041 0.000 0.997 319 D CA 1.486 55.457 54.000 -0.048 0.000 0.833 319 D CB -0.203 40.601 40.800 0.007 0.000 0.961 319 D HN 0.583 nan 8.370 nan 0.000 0.447 320 E N 0.331 120.511 120.200 -0.033 0.000 2.051 320 E HA -0.136 4.214 4.350 0.000 0.000 0.192 320 E C 2.108 178.643 176.600 -0.109 0.000 0.991 320 E CA 1.000 57.408 56.400 0.013 0.000 0.799 320 E CB -0.093 29.645 29.700 0.063 0.000 0.748 320 E HN 0.208 nan 8.360 nan 0.000 0.449 321 A N 1.529 124.156 122.820 -0.321 0.000 1.883 321 A HA -0.225 4.095 4.320 0.000 0.000 0.217 321 A C 2.072 179.459 177.584 -0.328 0.000 1.186 321 A CA 1.534 53.215 52.037 -0.594 0.000 0.624 321 A CB -0.472 17.773 19.000 -1.258 0.000 0.822 321 A HN 0.092 nan 8.150 nan 0.000 0.444 322 R N -0.554 119.794 120.500 -0.254 0.000 2.120 322 R HA -0.116 4.224 4.340 0.000 0.000 0.234 322 R C 2.357 178.763 176.300 0.178 0.000 1.123 322 R CA 1.454 57.588 56.100 0.056 0.000 0.975 322 R CB -0.258 30.041 30.300 -0.001 0.000 0.866 322 R HN 0.624 nan 8.270 nan 0.000 0.446 323 K N 1.326 121.796 120.400 0.116 0.000 2.057 323 K HA -0.119 4.201 4.320 0.000 0.000 0.206 323 K C 1.972 178.704 176.600 0.219 0.000 1.050 323 K CA 1.172 57.555 56.287 0.159 0.000 0.935 323 K CB -0.020 32.571 32.500 0.152 0.000 0.715 323 K HN 0.140 nan 8.250 nan 0.000 0.439 324 L N -0.706 120.649 121.223 0.219 0.000 2.141 324 L HA -0.064 4.276 4.340 0.000 0.000 0.209 324 L C 1.206 178.335 176.870 0.431 0.000 1.094 324 L CA 0.590 55.583 54.840 0.255 0.000 0.763 324 L CB -0.107 42.023 42.059 0.118 0.000 0.908 324 L HN 0.362 nan 8.230 nan 0.000 0.437 325 W N -0.240 121.219 121.300 0.264 0.000 2.835 325 W HA 0.172 4.832 4.660 0.000 0.000 0.326 325 W C 0.441 177.219 176.519 0.433 0.000 1.024 325 W CA -0.578 56.952 57.345 0.309 0.000 1.267 325 W CB 1.508 31.164 29.460 0.327 0.000 1.267 325 W HN -0.085 nan 8.180 nan 0.000 0.412 326 S N 1.933 117.640 115.700 0.012 0.000 2.558 326 S HA 0.090 4.560 4.470 0.000 0.000 0.217 326 S C 1.238 175.520 174.600 -0.531 0.000 0.975 326 S CA 0.782 58.951 58.200 -0.053 0.000 0.912 326 S CB 0.540 63.734 63.200 -0.010 0.000 0.776 326 S HN 0.588 nan 8.310 nan 0.000 0.526 327 G N 2.530 110.442 108.800 -1.480 0.000 3.440 327 G HA2 0.234 4.195 3.960 0.000 0.000 0.263 327 G HA3 0.234 4.195 3.960 0.000 0.000 0.263 327 G C 0.419 174.710 174.900 -1.015 0.000 1.236 327 G CA -0.961 43.311 45.100 -1.380 0.000 0.927 327 G HN 0.634 nan 8.290 nan 0.000 0.530 328 W N 0.085 120.794 121.300 -0.985 0.000 2.123 328 W HA 0.446 5.106 4.660 0.000 0.000 0.351 328 W C -0.132 176.141 176.519 -0.408 0.000 1.292 328 W CA -1.234 55.747 57.345 -0.607 0.000 1.263 328 W CB 0.388 29.356 29.460 -0.821 0.000 1.165 328 W HN -0.006 nan 8.180 nan 0.000 0.590 329 R N 2.759 123.117 120.500 -0.237 0.000 2.346 329 R HA 0.095 4.435 4.340 0.000 0.000 0.311 329 R C 0.219 176.510 176.300 -0.015 0.000 0.983 329 R CA -0.479 55.394 56.100 -0.380 0.000 0.880 329 R CB 0.765 30.690 30.300 -0.626 0.000 1.100 329 R HN 0.575 nan 8.270 nan 0.000 0.453 330 D N 3.917 124.255 120.400 -0.104 0.000 2.387 330 D HA -0.028 4.612 4.640 0.000 0.000 0.251 330 D C 0.873 177.181 176.300 0.014 0.000 1.141 330 D CA -0.532 53.531 54.000 0.106 0.000 0.987 330 D CB 0.865 41.683 40.800 0.029 0.000 1.116 330 D HN 0.495 nan 8.370 nan 0.000 0.491 331 M N 0.290 119.887 119.600 -0.006 0.000 2.108 331 M HA -0.162 4.318 4.480 0.000 0.000 0.261 331 M C 1.914 178.090 176.300 -0.206 0.000 1.066 331 M CA 1.782 57.011 55.300 -0.119 0.000 1.107 331 M CB -0.614 31.849 32.600 -0.228 0.000 1.356 331 M HN 0.666 nan 8.290 nan 0.000 0.406 332 E N -0.579 119.505 120.200 -0.192 0.000 2.051 332 E HA -0.271 4.079 4.350 0.000 0.000 0.192 332 E C 1.992 178.453 176.600 -0.232 0.000 0.991 332 E CA 1.579 57.836 56.400 -0.237 0.000 0.799 332 E CB -0.236 29.366 29.700 -0.163 0.000 0.748 332 E HN 0.725 nan 8.360 nan 0.000 0.449 333 E N -0.583 119.511 120.200 -0.177 0.000 2.110 333 E HA -0.231 4.119 4.350 0.000 0.000 0.193 333 E C 1.971 178.471 176.600 -0.167 0.000 0.988 333 E CA 1.099 57.397 56.400 -0.170 0.000 0.804 333 E CB -0.241 29.351 29.700 -0.180 0.000 0.745 333 E HN 0.394 nan 8.360 nan 0.000 0.458 334 Y N 0.599 120.764 120.300 -0.225 0.000 2.145 334 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 334 Y C 2.074 177.836 175.900 -0.231 0.000 1.145 334 Y CA 1.923 59.912 58.100 -0.184 0.000 1.148 334 Y CB -0.516 37.850 38.460 -0.155 0.000 0.981 334 Y HN 0.096 nan 8.280 nan 0.000 0.507 335 A N 0.700 123.143 122.820 -0.627 0.000 1.933 335 A HA -0.185 4.136 4.320 0.000 0.000 0.218 335 A C 2.367 179.687 177.584 -0.440 0.000 1.175 335 A CA 1.835 53.325 52.037 -0.912 0.000 0.628 335 A CB -0.781 17.275 19.000 -1.574 0.000 0.814 335 A HN 0.607 nan 8.150 nan 0.000 0.444 336 R N -0.904 119.401 120.500 -0.325 0.000 2.080 336 R HA -0.042 4.298 4.340 0.000 0.000 0.222 336 R C 1.589 177.803 176.300 -0.143 0.000 1.107 336 R CA 1.355 57.351 56.100 -0.174 0.000 0.980 336 R CB -0.053 30.158 30.300 -0.149 0.000 0.879 336 R HN 0.382 nan 8.270 nan 0.000 0.439 337 E N -0.317 119.775 120.200 -0.179 0.000 2.276 337 E HA 0.003 4.354 4.350 0.000 0.000 0.193 337 E C 1.823 178.330 176.600 -0.156 0.000 0.983 337 E CA 0.713 57.029 56.400 -0.140 0.000 0.861 337 E CB 0.666 30.299 29.700 -0.112 0.000 0.817 337 E HN 0.219 nan 8.360 nan 0.000 0.485 338 V N 0.285 120.042 119.914 -0.261 0.000 2.806 338 V HA -0.015 4.105 4.120 0.000 0.000 0.239 338 V C 1.948 177.875 176.094 -0.278 0.000 1.113 338 V CA 0.360 62.507 62.300 -0.256 0.000 1.137 338 V CB -0.530 31.156 31.823 -0.228 0.000 0.865 338 V HN 0.048 nan 8.190 nan 0.000 0.482 339 F N 3.050 122.580 119.950 -0.700 0.000 2.115 339 F HA -0.136 4.391 4.527 0.000 0.000 0.300 339 F C -0.355 175.416 175.800 -0.048 0.000 1.092 339 F CA 2.305 60.084 58.000 -0.368 0.000 1.245 339 F CB -1.485 37.277 39.000 -0.396 0.000 0.995 339 F HN 0.232 nan 8.300 nan 0.000 0.481 340 P HA -0.155 nan 4.420 nan 0.000 0.219 340 P C 2.013 179.130 177.300 -0.305 0.000 1.150 340 P CA 1.346 64.282 63.100 -0.273 0.000 0.814 340 P CB -0.058 31.532 31.700 -0.184 0.000 0.787 341 I N 0.025 120.472 120.570 -0.205 0.000 2.202 341 I HA -0.160 4.010 4.170 0.000 0.000 0.242 341 I C 2.047 178.083 176.117 -0.135 0.000 1.091 341 I CA 1.569 62.775 61.300 -0.156 0.000 1.368 341 I CB -1.604 36.333 38.000 -0.105 0.000 1.058 341 I HN 0.109 nan 8.210 nan 0.000 0.410 342 E N 0.439 120.569 120.200 -0.117 0.000 2.106 342 E HA -0.195 4.155 4.350 0.000 0.000 0.192 342 E C 2.041 178.582 176.600 -0.098 0.000 0.984 342 E CA 0.775 57.137 56.400 -0.063 0.000 0.806 342 E CB -0.016 29.699 29.700 0.024 0.000 0.750 342 E HN 0.435 nan 8.360 nan 0.000 0.458 343 E N 0.874 120.950 120.200 -0.208 0.000 2.051 343 E HA -0.237 4.113 4.350 0.000 0.000 0.192 343 E C 2.054 178.570 176.600 -0.140 0.000 0.991 343 E CA 1.121 57.419 56.400 -0.171 0.000 0.799 343 E CB -0.105 29.452 29.700 -0.239 0.000 0.748 343 E HN 0.352 nan 8.360 nan 0.000 0.449 344 E N 0.723 120.792 120.200 -0.218 0.000 2.077 344 E HA -0.125 4.225 4.350 0.000 0.000 0.193 344 E C 1.920 178.461 176.600 -0.099 0.000 0.989 344 E CA 1.134 57.425 56.400 -0.183 0.000 0.800 344 E CB -0.100 29.473 29.700 -0.213 0.000 0.746 344 E HN 0.161 nan 8.360 nan 0.000 0.452 345 A N 0.617 123.388 122.820 -0.082 0.000 2.125 345 A HA -0.109 4.211 4.320 0.000 0.000 0.219 345 A C 1.583 179.156 177.584 -0.018 0.000 1.156 345 A CA 1.177 53.187 52.037 -0.044 0.000 0.671 345 A CB -0.295 18.683 19.000 -0.037 0.000 0.794 345 A HN 0.240 nan 8.150 nan 0.000 0.459 346 N N -1.149 117.545 118.700 -0.011 0.000 2.270 346 N HA 0.204 4.945 4.740 0.000 0.000 0.198 346 N C 1.090 176.627 175.510 0.044 0.000 1.117 346 N CA 0.974 54.042 53.050 0.031 0.000 0.845 346 N CB 0.706 39.227 38.487 0.057 0.000 0.980 346 N HN 0.578 nan 8.380 nan 0.000 0.486 347 G N 0.230 109.038 108.800 0.013 0.000 2.194 347 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 347 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 347 G C -0.008 174.905 174.900 0.022 0.000 0.987 347 G CA -0.140 44.972 45.100 0.019 0.000 0.635 347 G HN 0.240 nan 8.290 nan 0.000 0.520 348 L N 1.441 122.679 121.223 0.025 0.000 2.439 348 L HA 0.543 4.883 4.340 0.000 0.000 0.261 348 L C 1.073 177.888 176.870 -0.092 0.000 1.153 348 L CA 0.297 55.169 54.840 0.054 0.000 0.808 348 L CB 0.734 42.912 42.059 0.199 0.000 1.126 348 L HN 0.345 nan 8.230 nan 0.000 0.460 349 D N -0.113 120.243 120.400 -0.073 0.000 2.594 349 D HA -0.066 4.574 4.640 0.000 0.000 0.256 349 D C 1.102 177.305 176.300 -0.162 0.000 1.393 349 D CA -0.230 53.669 54.000 -0.168 0.000 0.797 349 D CB -0.093 40.666 40.800 -0.068 0.000 1.110 349 D HN 0.774 nan 8.370 nan 0.000 0.495 350 W N 1.766 123.090 121.300 0.039 0.000 2.468 350 W HA -0.072 4.588 4.660 0.000 0.000 0.262 350 W C 1.371 177.930 176.519 0.068 0.000 1.241 350 W CA 0.469 57.849 57.345 0.058 0.000 1.232 350 W CB -0.732 28.788 29.460 0.100 0.000 1.124 350 W HN -0.033 nan 8.180 nan 0.000 0.597 351 M N 0.405 119.535 119.600 -0.784 0.000 2.541 351 M HA 0.264 4.744 4.480 0.000 0.000 0.252 351 M C 0.569 176.697 176.300 -0.286 0.000 1.125 351 M CA 0.634 55.536 55.300 -0.664 0.000 1.091 351 M CB -1.346 30.553 32.600 -1.167 0.000 1.420 351 M HN -0.062 nan 8.290 nan 0.000 0.486 352 L N 0.000 121.086 121.223 -0.229 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 352 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502