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 2hor_1_A DATA FIRST_RESID 1 DATA SEQUENCE KMTWTMKAAE EAEAVANINc SEHGRAFLDG IISEGSPKcE cNTcYTGPDc DATA SEQUENCE SEKIQGcSAD VASGDGLFLE EYWKQHKEAS AVLVSPWHRM SYFFNPVSNF DATA SEQUENCE ISFELEKTIK ELHEVVGNAA AKDRYIVFGV GVTQLIHGLV ISLSPNMTAT DATA SEQUENCE PDAPESKVVA HAPFYPVFRE QTKYFDKKGY VWAGNAANYV NVSNPEQYIE DATA SEQUENCE MVTSPNNPEG LLRHAVIKGC KSIYDMVYYW PHYTPIKYKA DEDILLFTMS DATA SEQUENCE KFTGHSGSRF GWALIKDESV YNNLLNYMTK NTEGTPRETQ LRSLKVLKEV DATA SEQUENCE VAMVKTQKGT MRDLNTFGFK KLRERWVNIT ALLDQSDRFS YQELPQSEYC DATA SEQUENCE NYFRRMRPPS PSYAWVKcEW EEDKDcYQTF QNGRINTQNG VGFEASSRYV DATA SEQUENCE RLSLIKTQDD FDQLMYYLKD MVKAK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.560 176.600 -0.066 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 2 M N 2.155 121.706 119.600 -0.081 0.000 2.113 2 M HA 0.252 4.732 4.480 -0.000 0.000 0.352 2 M C 0.661 176.900 176.300 -0.103 0.000 1.170 2 M CA 0.086 55.305 55.300 -0.136 0.000 1.053 2 M CB 0.766 33.289 32.600 -0.128 0.000 1.601 2 M HN 0.745 nan 8.290 nan 0.000 0.459 3 T N -0.021 114.450 114.554 -0.137 0.000 3.257 3 T HA 0.167 4.517 4.350 -0.000 0.000 0.176 3 T C 1.272 175.971 174.700 -0.002 0.000 0.892 3 T CA -0.173 61.914 62.100 -0.022 0.000 1.147 3 T CB -0.279 68.635 68.868 0.077 0.000 1.840 3 T HN 0.716 nan 8.240 nan 0.000 0.375 4 W N 3.135 124.460 121.300 0.042 0.000 2.525 4 W HA 0.055 4.715 4.660 -0.000 0.000 0.259 4 W C 1.376 177.923 176.519 0.047 0.000 1.253 4 W CA 1.409 58.785 57.345 0.052 0.000 1.262 4 W CB -1.630 27.879 29.460 0.081 0.000 1.122 4 W HN 0.576 nan 8.180 nan 0.000 0.607 5 T N -2.029 112.223 114.554 -0.503 0.000 3.100 5 T HA -0.016 4.334 4.350 -0.000 0.000 0.253 5 T C 1.763 176.352 174.700 -0.184 0.000 1.118 5 T CA 0.701 62.537 62.100 -0.441 0.000 1.058 5 T CB -0.340 68.112 68.868 -0.694 0.000 0.953 5 T HN 0.158 nan 8.240 nan 0.000 0.515 6 M N 1.160 120.687 119.600 -0.121 0.000 2.086 6 M HA -0.038 4.442 4.480 -0.000 0.000 0.261 6 M C 2.428 178.711 176.300 -0.029 0.000 1.067 6 M CA 1.749 57.008 55.300 -0.070 0.000 1.116 6 M CB -0.200 32.374 32.600 -0.043 0.000 1.348 6 M HN 0.208 nan 8.290 nan 0.000 0.407 7 K N 0.013 120.417 120.400 0.006 0.000 2.009 7 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 7 K C 1.788 178.396 176.600 0.014 0.000 1.049 7 K CA 1.812 58.112 56.287 0.021 0.000 0.929 7 K CB -0.296 32.234 32.500 0.049 0.000 0.714 7 K HN 0.444 nan 8.250 nan 0.000 0.440 8 A N 0.822 123.653 122.820 0.018 0.000 1.902 8 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 8 A C 2.323 179.898 177.584 -0.015 0.000 1.181 8 A CA 1.900 53.944 52.037 0.011 0.000 0.623 8 A CB -0.831 18.183 19.000 0.022 0.000 0.818 8 A HN 0.520 nan 8.150 nan 0.000 0.443 9 A N -0.232 122.565 122.820 -0.039 0.000 1.898 9 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 9 A C 1.919 179.484 177.584 -0.031 0.000 1.181 9 A CA 1.600 53.608 52.037 -0.048 0.000 0.620 9 A CB -0.542 18.413 19.000 -0.075 0.000 0.819 9 A HN 0.625 nan 8.150 nan 0.000 0.442 10 E N -0.264 119.921 120.200 -0.025 0.000 2.077 10 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 10 E C 2.005 178.599 176.600 -0.009 0.000 0.989 10 E CA 1.404 57.794 56.400 -0.017 0.000 0.800 10 E CB -0.177 29.515 29.700 -0.012 0.000 0.746 10 E HN 0.732 nan 8.360 nan 0.000 0.452 11 E N 0.437 120.635 120.200 -0.003 0.000 2.072 11 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 11 E C 2.092 178.695 176.600 0.005 0.000 0.985 11 E CA 0.802 57.205 56.400 0.004 0.000 0.801 11 E CB -0.085 29.623 29.700 0.012 0.000 0.750 11 E HN 0.210 nan 8.360 nan 0.000 0.452 12 A N 1.601 124.422 122.820 0.002 0.000 1.902 12 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 12 A C 1.936 179.520 177.584 -0.001 0.000 1.181 12 A CA 1.327 53.367 52.037 0.006 0.000 0.623 12 A CB -0.327 18.672 19.000 -0.002 0.000 0.818 12 A HN 0.150 nan 8.150 nan 0.000 0.443 13 E N -0.271 119.922 120.200 -0.011 0.000 2.106 13 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 13 E C 2.340 178.930 176.600 -0.016 0.000 0.984 13 E CA 0.854 57.244 56.400 -0.016 0.000 0.806 13 E CB -0.273 29.414 29.700 -0.022 0.000 0.750 13 E HN 0.611 nan 8.360 nan 0.000 0.458 14 A N 1.188 124.000 122.820 -0.013 0.000 1.902 14 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 14 A C 2.518 180.092 177.584 -0.016 0.000 1.181 14 A CA 1.115 53.144 52.037 -0.013 0.000 0.623 14 A CB -0.616 18.380 19.000 -0.008 0.000 0.818 14 A HN 0.102 nan 8.150 nan 0.000 0.443 15 V N -0.220 119.687 119.914 -0.011 0.000 2.427 15 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 15 V C 2.999 179.069 176.094 -0.039 0.000 1.051 15 V CA 1.771 64.060 62.300 -0.017 0.000 1.048 15 V CB -1.080 30.747 31.823 0.006 0.000 0.666 15 V HN 0.603 nan 8.190 nan 0.000 0.456 16 A N 0.150 122.953 122.820 -0.029 0.000 2.015 16 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 16 A C 1.905 179.461 177.584 -0.047 0.000 1.163 16 A CA 1.683 53.696 52.037 -0.039 0.000 0.646 16 A CB -0.490 18.498 19.000 -0.021 0.000 0.806 16 A HN 0.578 nan 8.150 nan 0.000 0.448 17 N N -0.240 118.437 118.700 -0.039 0.000 2.412 17 N HA 0.136 4.876 4.740 -0.000 0.000 0.184 17 N C 0.163 175.649 175.510 -0.040 0.000 1.101 17 N CA 0.096 53.124 53.050 -0.038 0.000 0.881 17 N CB -0.112 38.357 38.487 -0.029 0.000 0.969 17 N HN 0.487 nan 8.380 nan 0.000 0.459 18 I N 1.507 122.050 120.570 -0.046 0.000 2.683 18 I HA -0.098 4.072 4.170 -0.000 0.000 0.286 18 I C 0.817 176.903 176.117 -0.053 0.000 1.175 18 I CA 0.090 61.362 61.300 -0.046 0.000 1.429 18 I CB 0.120 38.090 38.000 -0.051 0.000 1.371 18 I HN -0.004 nan 8.210 nan 0.000 0.569 19 N N 5.589 124.264 118.700 -0.041 0.000 2.399 19 N HA 0.146 4.886 4.740 -0.000 0.000 0.259 19 N C -0.363 175.122 175.510 -0.042 0.000 1.160 19 N CA -0.421 52.604 53.050 -0.042 0.000 0.946 19 N CB 0.378 38.847 38.487 -0.030 0.000 1.156 19 N HN 0.623 nan 8.380 nan 0.000 0.489 20 c N 2.830 121.395 118.600 -0.057 0.000 2.638 20 c HA 0.357 4.927 4.570 -0.000 0.000 0.282 20 c C 0.772 174.830 174.090 -0.054 0.000 1.473 20 c CA -0.404 55.894 56.329 -0.051 0.000 1.781 20 c CB -2.234 40.231 42.510 -0.075 0.000 2.780 20 c HN 0.955 nan 8.230 nan 0.000 0.531 21 S N 1.562 117.230 115.700 -0.054 0.000 3.109 21 S HA -0.197 4.273 4.470 -0.000 0.000 0.632 21 S C 0.456 174.947 174.600 -0.182 0.000 2.927 21 S CA 0.747 58.901 58.200 -0.078 0.000 3.233 21 S CB -0.250 62.951 63.200 0.003 0.000 0.325 21 S HN 0.694 nan 8.310 nan 0.000 1.720 22 E N 1.265 121.243 120.200 -0.369 0.000 2.394 22 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 22 E C 0.340 176.531 176.600 -0.683 0.000 1.044 22 E CA 0.146 56.248 56.400 -0.498 0.000 0.939 22 E CB -0.117 29.266 29.700 -0.527 0.000 1.089 22 E HN 0.571 nan 8.360 nan 0.000 0.456 23 H N -0.932 117.993 119.070 -0.240 0.000 2.767 23 H HA 0.429 4.985 4.556 -0.000 0.000 0.260 23 H C 0.711 175.933 175.328 -0.177 0.000 1.172 23 H CA 0.219 56.058 56.048 -0.348 0.000 1.048 23 H CB 1.512 30.802 29.762 -0.785 0.000 1.697 23 H HN 0.135 nan 8.280 nan 0.000 0.606 24 G N 0.839 109.609 108.800 -0.050 0.000 2.488 24 G HA2 0.485 4.444 3.960 -0.000 0.000 0.301 24 G HA3 0.485 4.444 3.960 -0.000 0.000 0.301 24 G C -1.401 173.434 174.900 -0.107 0.000 1.339 24 G CA -0.927 44.148 45.100 -0.042 0.000 0.803 24 G HN 0.171 nan 8.290 nan 0.000 0.482 25 R N -0.934 119.461 120.500 -0.176 0.000 2.690 25 R HA 0.799 5.138 4.340 -0.000 0.000 0.269 25 R C -1.445 174.577 176.300 -0.465 0.000 1.037 25 R CA -0.194 55.717 56.100 -0.315 0.000 0.877 25 R CB 1.036 31.099 30.300 -0.394 0.000 1.255 25 R HN 1.734 nan 8.270 nan 0.000 0.467 26 A N 1.789 124.334 122.820 -0.458 0.000 2.337 26 A HA 0.850 5.170 4.320 -0.000 0.000 0.331 26 A C -1.361 175.921 177.584 -0.504 0.000 1.137 26 A CA -0.588 51.212 52.037 -0.395 0.000 0.807 26 A CB 0.783 19.686 19.000 -0.162 0.000 1.250 26 A HN 0.437 nan 8.150 nan 0.000 0.468 27 F N 0.131 120.086 119.950 0.008 0.000 2.579 27 F HA 0.446 4.973 4.527 0.000 0.000 0.324 27 F C 1.209 177.010 175.800 0.003 0.000 1.058 27 F CA -0.792 57.210 58.000 0.004 0.000 0.944 27 F CB 1.563 40.567 39.000 0.007 0.000 1.245 27 F HN 0.477 nan 8.300 nan 0.000 0.477 28 L N 0.719 122.069 121.223 0.211 0.000 2.079 28 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 28 L C 1.331 178.256 176.870 0.091 0.000 1.081 28 L CA 1.624 56.528 54.840 0.107 0.000 0.752 28 L CB -0.309 41.793 42.059 0.072 0.000 0.896 28 L HN 0.653 nan 8.230 nan 0.000 0.433 29 D N -0.724 119.738 120.400 0.103 0.000 2.427 29 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 29 D C 0.827 177.182 176.300 0.092 0.000 1.157 29 D CA -0.142 53.900 54.000 0.070 0.000 0.828 29 D CB -0.423 40.396 40.800 0.032 0.000 0.974 29 D HN 0.059 nan 8.370 nan 0.000 0.498 30 G N 0.470 109.350 108.800 0.132 0.000 2.594 30 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 30 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 30 G C 0.291 175.236 174.900 0.074 0.000 1.229 30 G CA -0.703 44.471 45.100 0.124 0.000 0.843 30 G HN 0.310 nan 8.290 nan 0.000 0.578 31 I N 1.189 121.799 120.570 0.065 0.000 2.668 31 I HA -0.055 4.115 4.170 -0.000 0.000 0.285 31 I C 0.332 176.471 176.117 0.037 0.000 1.168 31 I CA -0.125 61.203 61.300 0.046 0.000 1.424 31 I CB 0.438 38.465 38.000 0.043 0.000 1.377 31 I HN 0.095 nan 8.210 nan 0.000 0.560 32 I N 5.817 126.406 120.570 0.031 0.000 2.416 32 I HA 0.103 4.273 4.170 -0.000 0.000 0.288 32 I C 0.491 176.620 176.117 0.021 0.000 1.051 32 I CA 0.517 61.831 61.300 0.025 0.000 1.375 32 I CB 0.930 38.943 38.000 0.022 0.000 1.407 32 I HN 0.508 nan 8.210 nan 0.000 0.516 33 S N 5.780 121.490 115.700 0.018 0.000 2.672 33 S HA 0.335 4.805 4.470 -0.000 0.000 0.291 33 S C -0.172 174.435 174.600 0.012 0.000 1.145 33 S CA -0.455 57.754 58.200 0.015 0.000 1.013 33 S CB 0.569 63.778 63.200 0.015 0.000 1.017 33 S HN 0.698 nan 8.310 nan 0.000 0.487 34 E N 2.877 123.083 120.200 0.011 0.000 2.389 34 E HA -0.242 4.108 4.350 -0.000 0.000 0.243 34 E C 0.857 177.462 176.600 0.008 0.000 1.154 34 E CA 0.719 57.124 56.400 0.009 0.000 0.723 34 E CB -1.790 27.914 29.700 0.007 0.000 1.261 34 E HN 1.521 nan 8.360 nan 0.000 0.390 35 G N -1.164 107.642 108.800 0.010 0.000 2.176 35 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 35 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 35 G C 0.198 175.105 174.900 0.011 0.000 0.979 35 G CA 0.374 45.480 45.100 0.010 0.000 0.641 35 G HN 0.429 nan 8.290 nan 0.000 0.530 36 S N 1.456 117.162 115.700 0.010 0.000 2.548 36 S HA 0.725 5.194 4.470 -0.000 0.000 0.286 36 S C -2.814 171.794 174.600 0.013 0.000 1.098 36 S CA -1.020 57.186 58.200 0.009 0.000 0.930 36 S CB 3.166 66.368 63.200 0.003 0.000 1.070 36 S HN 0.194 nan 8.310 nan 0.000 0.480 37 P HA 0.168 nan 4.420 nan 0.000 0.268 37 P C -0.791 176.514 177.300 0.009 0.000 1.205 37 P CA -0.261 62.853 63.100 0.023 0.000 0.771 37 P CB 0.286 32.008 31.700 0.036 0.000 0.858 38 K N 1.497 121.908 120.400 0.017 0.000 2.319 38 K HA 0.155 4.474 4.320 -0.000 0.000 0.265 38 K C 0.014 176.605 176.600 -0.014 0.000 1.000 38 K CA -0.299 55.992 56.287 0.008 0.000 0.943 38 K CB 0.191 32.704 32.500 0.022 0.000 0.950 38 K HN 0.479 nan 8.250 nan 0.000 0.485 39 c N 2.792 121.378 118.600 -0.023 0.000 2.634 39 c HA 0.020 4.590 4.570 -0.000 0.000 0.418 39 c C 0.395 174.475 174.090 -0.017 0.000 1.373 39 c CA -0.116 56.187 56.329 -0.045 0.000 1.756 39 c CB -1.099 41.394 42.510 -0.028 0.000 2.589 39 c HN 0.627 nan 8.230 nan 0.000 0.602 40 E N 1.974 122.150 120.200 -0.039 0.000 2.109 40 E HA 0.313 4.662 4.350 -0.000 0.000 0.278 40 E C -0.657 175.962 176.600 0.032 0.000 0.954 40 E CA -0.390 56.024 56.400 0.023 0.000 0.779 40 E CB 0.823 30.566 29.700 0.072 0.000 1.093 40 E HN 0.667 nan 8.360 nan 0.000 0.401 41 c N 3.190 121.834 118.600 0.072 0.000 2.405 41 c HA 0.298 4.868 4.570 -0.000 0.000 0.365 41 c C 0.748 174.920 174.090 0.137 0.000 1.233 41 c CA -1.194 55.198 56.329 0.105 0.000 2.230 41 c CB 0.101 42.697 42.510 0.143 0.000 2.443 41 c HN 0.713 nan 8.230 nan 0.000 0.556 42 N N 1.130 119.926 118.700 0.160 0.000 2.340 42 N HA 0.076 4.816 4.740 -0.000 0.000 0.236 42 N C 0.152 175.808 175.510 0.244 0.000 1.296 42 N CA 0.373 53.542 53.050 0.198 0.000 0.896 42 N CB 0.172 38.783 38.487 0.207 0.000 1.127 42 N HN 0.674 nan 8.380 nan 0.000 0.442 43 T N 0.791 115.467 114.554 0.204 0.000 2.819 43 T HA -0.047 4.303 4.350 -0.000 0.000 0.282 43 T C 0.783 175.565 174.700 0.136 0.000 1.013 43 T CA 0.163 62.356 62.100 0.156 0.000 1.159 43 T CB -0.499 68.455 68.868 0.143 0.000 1.007 43 T HN 0.656 nan 8.240 nan 0.000 0.514 44 c N 2.106 120.722 118.600 0.025 0.000 4.465 44 c HA -0.146 4.424 4.570 -0.000 0.000 0.274 44 c C 0.143 173.979 174.090 -0.423 0.000 1.337 44 c CA 0.199 56.432 56.329 -0.160 0.000 1.822 44 c CB -3.110 39.276 42.510 -0.206 0.000 1.357 44 c HN 0.908 nan 8.230 nan 0.000 0.753 45 Y N -0.851 119.426 120.300 -0.039 0.000 2.509 45 Y HA 0.709 5.259 4.550 -0.000 0.000 0.341 45 Y C 0.452 176.341 175.900 -0.019 0.000 1.038 45 Y CA 0.203 58.267 58.100 -0.061 0.000 1.089 45 Y CB 1.698 40.109 38.460 -0.082 0.000 1.241 45 Y HN 0.241 nan 8.280 nan 0.000 0.468 46 T N 0.083 114.711 114.554 0.124 0.000 2.671 46 T HA 0.689 5.039 4.350 -0.000 0.000 0.300 46 T C -0.713 174.030 174.700 0.072 0.000 1.238 46 T CA 0.107 62.252 62.100 0.074 0.000 1.020 46 T CB 1.245 70.129 68.868 0.027 0.000 1.503 46 T HN 1.420 nan 8.240 nan 0.000 0.497 47 G N 1.612 110.440 108.800 0.047 0.000 2.662 47 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 47 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 47 G C -2.336 172.586 174.900 0.037 0.000 1.271 47 G CA -0.230 44.894 45.100 0.039 0.000 0.816 47 G HN 0.660 nan 8.290 nan 0.000 0.608 48 P HA 0.009 nan 4.420 nan 0.000 0.218 48 P C 1.078 178.388 177.300 0.016 0.000 1.148 48 P CA 2.019 65.130 63.100 0.019 0.000 0.822 48 P CB 0.064 31.772 31.700 0.013 0.000 0.784 49 D N -3.033 117.380 120.400 0.022 0.000 2.462 49 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 49 D C 0.041 176.363 176.300 0.037 0.000 1.173 49 D CA -0.725 53.285 54.000 0.017 0.000 0.831 49 D CB -1.269 39.538 40.800 0.012 0.000 1.001 49 D HN 0.030 nan 8.370 nan 0.000 0.499 50 c N 0.700 119.336 118.600 0.061 0.000 4.297 50 c HA -0.197 4.373 4.570 -0.000 0.000 0.290 50 c C 2.118 176.299 174.090 0.152 0.000 1.444 50 c CA 1.003 57.396 56.329 0.107 0.000 1.982 50 c CB -3.212 39.348 42.510 0.085 0.000 1.276 50 c HN 0.623 nan 8.230 nan 0.000 0.797 51 S N -0.940 114.838 115.700 0.131 0.000 2.527 51 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 51 S C 0.161 174.865 174.600 0.173 0.000 0.985 51 S CA 0.349 58.643 58.200 0.157 0.000 0.921 51 S CB 0.013 63.272 63.200 0.098 0.000 0.772 51 S HN 0.793 nan 8.310 nan 0.000 0.529 52 E N 1.760 122.051 120.200 0.150 0.000 2.146 52 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 52 E C -0.809 175.794 176.600 0.004 0.000 0.989 52 E CA -0.657 55.786 56.400 0.072 0.000 0.799 52 E CB 0.948 30.667 29.700 0.031 0.000 1.088 52 E HN 0.088 nan 8.360 nan 0.000 0.397 53 K N 3.517 123.840 120.400 -0.128 0.000 2.339 53 K HA 0.176 4.496 4.320 -0.000 0.000 0.286 53 K C -0.678 175.753 176.600 -0.282 0.000 1.050 53 K CA -0.168 55.853 56.287 -0.443 0.000 0.956 53 K CB 0.332 32.584 32.500 -0.414 0.000 0.990 53 K HN 0.435 nan 8.250 nan 0.000 0.475 54 I N 5.845 126.233 120.570 -0.304 0.000 2.533 54 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 54 I C 0.774 176.801 176.117 -0.151 0.000 1.109 54 I CA -0.273 60.926 61.300 -0.168 0.000 1.412 54 I CB 0.648 38.572 38.000 -0.128 0.000 1.396 54 I HN 0.620 nan 8.210 nan 0.000 0.543 55 Q N 5.672 125.413 119.800 -0.098 0.000 2.259 55 Q HA 0.317 4.657 4.340 -0.000 0.000 0.246 55 Q C 0.461 176.438 176.000 -0.038 0.000 0.920 55 Q CA -0.395 55.364 55.803 -0.072 0.000 0.895 55 Q CB 1.163 29.868 28.738 -0.054 0.000 1.220 55 Q HN 0.926 nan 8.270 nan 0.000 0.439 56 G N 0.988 109.781 108.800 -0.010 0.000 2.351 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.297 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.297 56 G C -0.330 174.573 174.900 0.005 0.000 1.054 56 G CA 0.097 45.205 45.100 0.014 0.000 1.123 56 G HN 0.838 nan 8.290 nan 0.000 0.512 57 c N 1.507 120.124 118.600 0.027 0.000 2.364 57 c HA 0.792 5.362 4.570 -0.000 0.000 0.324 57 c C 0.773 174.910 174.090 0.077 0.000 1.234 57 c CA -0.084 56.253 56.329 0.014 0.000 1.417 57 c CB 0.908 43.394 42.510 -0.039 0.000 2.101 57 c HN 0.734 nan 8.230 nan 0.000 0.466 58 S N 3.391 119.092 115.700 0.001 0.000 2.610 58 S HA 0.653 5.123 4.470 -0.000 0.000 0.273 58 S C 0.285 174.922 174.600 0.060 0.000 1.274 58 S CA -0.380 57.778 58.200 -0.070 0.000 1.023 58 S CB 1.329 64.442 63.200 -0.144 0.000 0.962 58 S HN 1.127 nan 8.310 nan 0.000 0.523 59 A N 1.553 124.444 122.820 0.118 0.000 2.407 59 A HA 0.422 4.742 4.320 -0.000 0.000 0.248 59 A C -0.117 177.529 177.584 0.104 0.000 1.082 59 A CA -0.288 51.854 52.037 0.175 0.000 0.785 59 A CB 0.136 19.299 19.000 0.271 0.000 1.020 59 A HN 0.707 nan 8.150 nan 0.000 0.489 60 D N 1.663 122.134 120.400 0.118 0.000 2.440 60 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 60 D C -0.219 176.165 176.300 0.140 0.000 1.180 60 D CA -0.214 53.854 54.000 0.113 0.000 0.894 60 D CB 1.320 42.182 40.800 0.104 0.000 1.111 60 D HN 0.470 nan 8.370 nan 0.000 0.544 61 V N 2.003 122.004 119.914 0.145 0.000 2.854 61 V HA 0.586 4.706 4.120 -0.000 0.000 0.366 61 V C 1.222 177.425 176.094 0.182 0.000 1.322 61 V CA 0.239 62.642 62.300 0.172 0.000 1.243 61 V CB 0.173 32.103 31.823 0.177 0.000 1.337 61 V HN 0.366 nan 8.190 nan 0.000 0.585 62 A N 0.567 123.489 122.820 0.169 0.000 1.855 62 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 62 A C 1.531 179.234 177.584 0.198 0.000 1.195 62 A CA 1.333 53.477 52.037 0.178 0.000 0.610 62 A CB -0.401 18.696 19.000 0.161 0.000 0.837 62 A HN 0.595 nan 8.150 nan 0.000 0.444 63 S N 0.044 115.858 115.700 0.190 0.000 2.545 63 S HA 0.431 4.901 4.470 -0.000 0.000 0.275 63 S C 0.711 175.474 174.600 0.271 0.000 1.299 63 S CA -0.031 58.289 58.200 0.200 0.000 1.048 63 S CB 1.310 64.606 63.200 0.159 0.000 0.938 63 S HN 0.582 nan 8.310 nan 0.000 0.496 64 G N 1.872 110.867 108.800 0.325 0.000 3.197 64 G HA2 0.167 4.127 3.960 -0.000 0.000 0.257 64 G HA3 0.167 4.127 3.960 -0.000 0.000 0.257 64 G C -0.513 174.540 174.900 0.255 0.000 0.835 64 G CA -0.261 45.077 45.100 0.398 0.000 2.001 64 G HN 0.579 nan 8.290 nan 0.000 0.625 65 D N 1.254 121.785 120.400 0.218 0.000 2.427 65 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 65 D C 1.074 177.498 176.300 0.206 0.000 1.076 65 D CA -0.706 53.401 54.000 0.179 0.000 0.849 65 D CB 1.126 42.019 40.800 0.155 0.000 1.052 65 D HN 0.105 nan 8.370 nan 0.000 0.515 66 G N 3.729 112.658 108.800 0.215 0.000 3.353 66 G HA2 0.060 4.020 3.960 -0.000 0.000 0.247 66 G HA3 0.060 4.020 3.960 -0.000 0.000 0.247 66 G C 1.258 176.291 174.900 0.221 0.000 1.025 66 G CA -0.156 45.138 45.100 0.323 0.000 1.863 66 G HN 0.609 nan 8.290 nan 0.000 0.635 67 L N 0.168 121.526 121.223 0.225 0.000 2.465 67 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 67 L C 2.478 179.452 176.870 0.175 0.000 1.145 67 L CA 0.369 55.302 54.840 0.155 0.000 0.834 67 L CB -0.443 41.713 42.059 0.163 0.000 0.944 67 L HN 0.582 nan 8.230 nan 0.000 0.451 68 F N -0.277 119.704 119.950 0.052 0.000 2.373 68 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 68 F C 1.599 177.456 175.800 0.096 0.000 1.080 68 F CA 1.095 59.125 58.000 0.050 0.000 1.417 68 F CB -0.849 38.147 39.000 -0.006 0.000 1.070 68 F HN -0.037 nan 8.300 nan 0.000 0.546 69 L N 0.267 121.159 121.223 -0.553 0.000 2.592 69 L HA 0.095 4.435 4.340 -0.000 0.000 0.227 69 L C 2.352 179.128 176.870 -0.156 0.000 1.127 69 L CA 0.372 54.892 54.840 -0.534 0.000 0.884 69 L CB -0.583 41.052 42.059 -0.707 0.000 1.065 69 L HN 0.274 nan 8.230 nan 0.000 0.457 70 E N 1.168 121.350 120.200 -0.031 0.000 2.110 70 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 70 E C 1.926 178.546 176.600 0.033 0.000 0.988 70 E CA 1.378 57.812 56.400 0.057 0.000 0.804 70 E CB 0.156 29.902 29.700 0.076 0.000 0.745 70 E HN 0.498 nan 8.360 nan 0.000 0.458 71 E N -0.598 119.620 120.200 0.031 0.000 2.118 71 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 71 E C 1.865 178.383 176.600 -0.137 0.000 0.992 71 E CA 1.251 57.676 56.400 0.042 0.000 0.804 71 E CB -0.224 29.609 29.700 0.220 0.000 0.741 71 E HN 0.411 nan 8.360 nan 0.000 0.458 72 Y N -0.565 119.366 120.300 -0.615 0.000 2.133 72 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 72 Y C 1.651 177.141 175.900 -0.683 0.000 1.134 72 Y CA 2.051 59.481 58.100 -1.115 0.000 1.133 72 Y CB -0.559 36.834 38.460 -1.778 0.000 0.987 72 Y HN 0.099 nan 8.280 nan 0.000 0.502 73 W N 0.909 122.113 121.300 -0.160 0.000 2.425 73 W HA -0.070 4.590 4.660 -0.000 0.000 0.277 73 W C 2.154 178.616 176.519 -0.096 0.000 1.231 73 W CA 1.061 58.341 57.345 -0.110 0.000 1.248 73 W CB -0.149 29.301 29.460 -0.016 0.000 1.117 73 W HN -0.085 nan 8.180 nan 0.000 0.568 74 K N 0.323 120.757 120.400 0.056 0.000 2.442 74 K HA -0.143 4.177 4.320 -0.000 0.000 0.198 74 K C 1.398 177.954 176.600 -0.074 0.000 1.042 74 K CA 0.942 57.234 56.287 0.008 0.000 0.958 74 K CB -0.154 32.344 32.500 -0.002 0.000 0.766 74 K HN 0.354 nan 8.250 nan 0.000 0.474 75 Q N -0.834 118.862 119.800 -0.173 0.000 2.282 75 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 75 Q C 0.120 175.849 176.000 -0.452 0.000 0.878 75 Q CA 0.201 55.833 55.803 -0.284 0.000 0.944 75 Q CB 0.696 29.223 28.738 -0.351 0.000 1.100 75 Q HN 0.373 nan 8.270 nan 0.000 0.509 76 H N -0.423 118.462 119.070 -0.309 0.000 2.505 76 H HA 0.239 4.795 4.556 -0.000 0.000 0.260 76 H C 0.547 175.866 175.328 -0.016 0.000 1.168 76 H CA -0.158 55.769 56.048 -0.202 0.000 0.945 76 H CB 0.661 30.237 29.762 -0.311 0.000 1.800 76 H HN 0.117 nan 8.280 nan 0.000 0.586 77 K N 0.931 121.344 120.400 0.021 0.000 2.002 77 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 77 K C 1.923 178.534 176.600 0.018 0.000 1.048 77 K CA 1.263 57.570 56.287 0.034 0.000 0.930 77 K CB 0.304 32.800 32.500 -0.006 0.000 0.714 77 K HN 0.343 nan 8.250 nan 0.000 0.438 78 E N 0.742 120.933 120.200 -0.015 0.000 2.077 78 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 78 E C 1.939 178.539 176.600 -0.001 0.000 0.989 78 E CA 1.040 57.427 56.400 -0.020 0.000 0.800 78 E CB -0.017 29.660 29.700 -0.039 0.000 0.746 78 E HN 0.323 nan 8.360 nan 0.000 0.452 79 A N -0.060 122.775 122.820 0.025 0.000 1.969 79 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 79 A C 2.114 179.735 177.584 0.062 0.000 1.169 79 A CA 1.547 53.615 52.037 0.052 0.000 0.635 79 A CB 0.035 19.095 19.000 0.100 0.000 0.810 79 A HN 0.216 nan 8.150 nan 0.000 0.445 80 S N -1.305 114.447 115.700 0.087 0.000 2.603 80 S HA 0.521 4.991 4.470 -0.000 0.000 0.232 80 S C 0.752 175.327 174.600 -0.042 0.000 1.016 80 S CA 0.085 58.307 58.200 0.037 0.000 0.976 80 S CB 0.179 63.450 63.200 0.118 0.000 0.921 80 S HN 0.739 nan 8.310 nan 0.000 0.516 81 A N 1.489 124.296 122.820 -0.021 0.000 2.507 81 A HA 0.518 4.838 4.320 -0.000 0.000 0.235 81 A C -0.096 177.438 177.584 -0.083 0.000 1.070 81 A CA 0.132 52.138 52.037 -0.052 0.000 0.768 81 A CB 0.354 19.332 19.000 -0.036 0.000 1.011 81 A HN 0.346 nan 8.150 nan 0.000 0.502 82 V N 3.888 123.740 119.914 -0.104 0.000 2.733 82 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 82 V C -1.264 174.757 176.094 -0.122 0.000 1.084 82 V CA -0.864 61.361 62.300 -0.125 0.000 0.905 82 V CB 1.772 33.496 31.823 -0.165 0.000 1.010 82 V HN 0.909 nan 8.190 nan 0.000 0.424 83 L N 8.068 129.218 121.223 -0.122 0.000 2.255 83 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 83 L C -0.600 176.193 176.870 -0.128 0.000 1.046 83 L CA 0.104 54.877 54.840 -0.111 0.000 0.816 83 L CB 1.338 43.321 42.059 -0.127 0.000 1.197 83 L HN 0.529 nan 8.230 nan 0.000 0.427 84 V N 5.116 124.950 119.914 -0.133 0.000 2.348 84 V HA 0.255 4.375 4.120 -0.000 0.000 0.270 84 V C 0.866 176.887 176.094 -0.121 0.000 1.037 84 V CA -0.547 61.634 62.300 -0.197 0.000 0.872 84 V CB 1.011 32.709 31.823 -0.209 0.000 1.002 84 V HN 0.932 nan 8.190 nan 0.000 0.464 85 S N 6.777 122.357 115.700 -0.201 0.000 2.579 85 S HA 0.257 4.726 4.470 -0.000 0.000 0.275 85 S C -1.174 173.242 174.600 -0.307 0.000 1.345 85 S CA -0.800 57.203 58.200 -0.328 0.000 1.031 85 S CB 0.862 63.378 63.200 -1.139 0.000 0.892 85 S HN 0.637 nan 8.310 nan 0.000 0.529 86 P HA 0.107 nan 4.420 nan 0.000 0.242 86 P C 0.395 177.758 177.300 0.105 0.000 1.197 86 P CA 0.502 63.619 63.100 0.029 0.000 0.765 86 P CB -0.387 31.380 31.700 0.112 0.000 0.936 87 W N -1.348 119.935 121.300 -0.029 0.000 3.005 87 W HA 0.330 4.989 4.660 -0.000 0.000 0.374 87 W C 0.250 176.762 176.519 -0.012 0.000 1.076 87 W CA -0.716 56.604 57.345 -0.042 0.000 1.794 87 W CB -1.489 27.924 29.460 -0.078 0.000 1.113 87 W HN -0.140 nan 8.180 nan 0.000 0.584 88 H N 3.207 121.968 119.070 -0.515 0.000 3.070 88 H HA 0.111 4.667 4.556 -0.000 0.000 0.313 88 H C 1.021 176.239 175.328 -0.184 0.000 0.997 88 H CA 0.612 56.434 56.048 -0.377 0.000 1.438 88 H CB 0.544 30.108 29.762 -0.329 0.000 1.455 88 H HN 0.184 nan 8.280 nan 0.000 0.575 89 R N 4.512 124.601 120.500 -0.685 0.000 2.879 89 R HA -0.260 4.080 4.340 -0.000 0.000 0.241 89 R C 0.813 176.946 176.300 -0.278 0.000 0.845 89 R CA 0.821 56.615 56.100 -0.509 0.000 0.599 89 R CB -1.073 28.812 30.300 -0.692 0.000 1.213 89 R HN 0.842 nan 8.270 nan 0.000 0.510 90 M N -0.343 119.154 119.600 -0.172 0.000 2.175 90 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 90 M C 1.390 177.564 176.300 -0.208 0.000 1.063 90 M CA 1.132 56.345 55.300 -0.145 0.000 1.119 90 M CB 0.005 32.568 32.600 -0.062 0.000 1.377 90 M HN 0.357 nan 8.290 nan 0.000 0.415 91 S N -0.679 114.919 115.700 -0.169 0.000 2.573 91 S HA -0.029 4.441 4.470 -0.000 0.000 0.277 91 S C 0.758 175.187 174.600 -0.285 0.000 1.346 91 S CA -0.283 57.829 58.200 -0.147 0.000 1.034 91 S CB 0.394 63.597 63.200 0.004 0.000 0.879 91 S HN 0.300 nan 8.310 nan 0.000 0.528 92 Y N 1.876 121.953 120.300 -0.371 0.000 2.384 92 Y HA -0.006 4.544 4.550 -0.000 0.000 0.289 92 Y C 0.334 175.889 175.900 -0.575 0.000 1.152 92 Y CA 0.914 58.625 58.100 -0.649 0.000 1.258 92 Y CB 0.048 37.821 38.460 -1.144 0.000 0.979 92 Y HN 0.463 nan 8.280 nan 0.000 0.549 93 F N -2.271 117.806 119.950 0.212 0.000 2.561 93 F HA 0.403 4.930 4.527 -0.000 0.000 0.321 93 F C -0.307 175.487 175.800 -0.011 0.000 1.065 93 F CA -2.013 56.107 58.000 0.200 0.000 0.934 93 F CB 0.524 39.635 39.000 0.184 0.000 1.215 93 F HN -0.382 nan 8.300 nan 0.000 0.471 94 F N 0.840 120.994 119.950 0.339 0.000 2.390 94 F HA 0.273 4.800 4.527 -0.000 0.000 0.307 94 F C 0.605 176.505 175.800 0.166 0.000 1.227 94 F CA -0.184 57.940 58.000 0.205 0.000 1.179 94 F CB 0.437 39.546 39.000 0.182 0.000 1.280 94 F HN 0.347 nan 8.300 nan 0.000 0.548 95 N N 1.597 120.480 118.700 0.304 0.000 2.577 95 N HA 0.299 5.039 4.740 -0.000 0.000 0.275 95 N C -2.783 172.799 175.510 0.120 0.000 1.091 95 N CA -1.473 51.676 53.050 0.165 0.000 0.843 95 N CB 0.671 39.232 38.487 0.122 0.000 1.295 95 N HN 0.309 nan 8.380 nan 0.000 0.530 96 P HA 0.203 nan 4.420 nan 0.000 0.274 96 P C 0.046 177.410 177.300 0.106 0.000 1.246 96 P CA -0.522 62.613 63.100 0.058 0.000 0.795 96 P CB 0.573 32.277 31.700 0.007 0.000 1.006 97 V N -0.978 118.971 119.914 0.060 0.000 2.814 97 V HA 0.258 4.378 4.120 -0.000 0.000 0.307 97 V C 0.596 176.727 176.094 0.061 0.000 1.089 97 V CA 0.536 62.877 62.300 0.069 0.000 1.212 97 V CB -0.028 31.740 31.823 -0.092 0.000 0.912 97 V HN 0.830 nan 8.190 nan 0.000 0.497 98 S N 1.278 117.035 115.700 0.094 0.000 2.801 98 S HA 0.267 4.737 4.470 -0.000 0.000 0.236 98 S C 0.232 174.835 174.600 0.004 0.000 0.852 98 S CA -0.100 58.125 58.200 0.041 0.000 1.089 98 S CB -0.788 62.422 63.200 0.017 0.000 1.376 98 S HN 1.118 nan 8.310 nan 0.000 0.470 99 N N 1.346 119.986 118.700 -0.100 0.000 2.708 99 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 99 N C -0.413 175.061 175.510 -0.059 0.000 1.097 99 N CA 1.195 54.115 53.050 -0.217 0.000 0.710 99 N CB -1.864 36.566 38.487 -0.095 0.000 1.032 99 N HN 0.776 nan 8.380 nan 0.000 0.551 100 F N -3.260 116.880 119.950 0.317 0.000 2.953 100 F HA -0.255 4.272 4.527 -0.000 0.000 0.292 100 F C 0.521 176.571 175.800 0.417 0.000 0.747 100 F CA 0.358 58.629 58.000 0.451 0.000 1.222 100 F CB -2.031 37.158 39.000 0.315 0.000 1.457 100 F HN 0.194 nan 8.300 nan 0.000 0.383 101 I N 0.056 120.729 120.570 0.171 0.000 2.382 101 I HA 0.238 4.407 4.170 -0.000 0.000 0.285 101 I C 0.585 176.407 176.117 -0.492 0.000 1.007 101 I CA -0.744 60.459 61.300 -0.162 0.000 1.142 101 I CB 1.666 39.418 38.000 -0.413 0.000 1.289 101 I HN 0.063 nan 8.210 nan 0.000 0.453 102 S N 5.391 120.819 115.700 -0.453 0.000 2.546 102 S HA -0.031 4.439 4.470 -0.000 0.000 0.290 102 S C 1.058 175.573 174.600 -0.140 0.000 1.262 102 S CA 0.044 57.910 58.200 -0.556 0.000 1.083 102 S CB 0.090 63.287 63.200 -0.006 0.000 0.859 102 S HN 0.529 nan 8.310 nan 0.000 0.495 103 F N 5.004 124.801 119.950 -0.255 0.000 2.095 103 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 103 F C 2.158 177.935 175.800 -0.038 0.000 1.104 103 F CA 1.937 59.871 58.000 -0.109 0.000 1.232 103 F CB -0.105 38.849 39.000 -0.077 0.000 0.987 103 F HN 0.647 nan 8.300 nan 0.000 0.475 104 E N 0.250 120.502 120.200 0.087 0.000 2.150 104 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 104 E C 2.170 178.715 176.600 -0.092 0.000 0.985 104 E CA 0.952 57.347 56.400 -0.008 0.000 0.814 104 E CB -0.662 29.107 29.700 0.115 0.000 0.752 104 E HN 0.417 nan 8.360 nan 0.000 0.466 105 L N 1.620 122.829 121.223 -0.024 0.000 2.072 105 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 105 L C 2.312 179.182 176.870 -0.000 0.000 1.079 105 L CA 1.876 56.704 54.840 -0.019 0.000 0.752 105 L CB -0.540 41.536 42.059 0.028 0.000 0.906 105 L HN 0.074 nan 8.230 nan 0.000 0.436 106 E N -0.299 119.940 120.200 0.064 0.000 2.058 106 E HA -0.335 4.015 4.350 -0.000 0.000 0.194 106 E C 2.272 178.753 176.600 -0.198 0.000 0.997 106 E CA 1.774 58.155 56.400 -0.032 0.000 0.801 106 E CB -0.186 29.435 29.700 -0.132 0.000 0.746 106 E HN 0.527 nan 8.360 nan 0.000 0.450 107 K N -0.377 119.813 120.400 -0.349 0.000 2.026 107 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 107 K C 2.088 178.566 176.600 -0.203 0.000 1.048 107 K CA 1.922 58.002 56.287 -0.345 0.000 0.929 107 K CB -0.142 32.063 32.500 -0.492 0.000 0.713 107 K HN 0.087 nan 8.250 nan 0.000 0.439 108 T N 1.459 115.906 114.554 -0.179 0.000 2.777 108 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 108 T C 1.829 176.416 174.700 -0.188 0.000 1.040 108 T CA 1.425 63.437 62.100 -0.148 0.000 1.141 108 T CB -0.132 68.658 68.868 -0.129 0.000 0.868 108 T HN 0.194 nan 8.240 nan 0.000 0.444 109 I N 0.707 121.122 120.570 -0.259 0.000 2.226 109 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 109 I C 2.530 178.522 176.117 -0.209 0.000 1.100 109 I CA 1.370 62.434 61.300 -0.395 0.000 1.374 109 I CB -0.258 37.351 38.000 -0.651 0.000 1.057 109 I HN 0.195 nan 8.210 nan 0.000 0.413 110 K N 0.576 120.910 120.400 -0.110 0.000 2.057 110 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 110 K C 2.004 178.588 176.600 -0.027 0.000 1.049 110 K CA 1.488 57.763 56.287 -0.021 0.000 0.931 110 K CB -0.168 32.297 32.500 -0.058 0.000 0.714 110 K HN 0.373 nan 8.250 nan 0.000 0.440 111 E N 0.808 120.967 120.200 -0.069 0.000 2.077 111 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 111 E C 2.011 178.585 176.600 -0.042 0.000 0.989 111 E CA 0.923 57.295 56.400 -0.047 0.000 0.800 111 E CB -0.109 29.560 29.700 -0.051 0.000 0.746 111 E HN 0.117 nan 8.360 nan 0.000 0.452 112 L N 1.018 122.183 121.223 -0.097 0.000 2.012 112 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 112 L C 2.144 178.947 176.870 -0.113 0.000 1.073 112 L CA 1.931 56.701 54.840 -0.117 0.000 0.748 112 L CB -0.501 41.426 42.059 -0.220 0.000 0.891 112 L HN 0.182 nan 8.230 nan 0.000 0.431 113 H N -0.438 118.609 119.070 -0.038 0.000 2.423 113 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 113 H C 2.180 177.468 175.328 -0.067 0.000 1.075 113 H CA 1.428 57.416 56.048 -0.099 0.000 1.342 113 H CB 0.086 29.773 29.762 -0.126 0.000 1.395 113 H HN 0.463 nan 8.280 nan 0.000 0.530 114 E N 0.667 120.909 120.200 0.069 0.000 2.072 114 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 114 E C 2.439 179.062 176.600 0.037 0.000 0.985 114 E CA 1.168 57.591 56.400 0.039 0.000 0.801 114 E CB -0.092 29.620 29.700 0.020 0.000 0.750 114 E HN 0.448 nan 8.360 nan 0.000 0.452 115 V N -1.706 118.233 119.914 0.041 0.000 2.788 115 V HA -0.043 4.077 4.120 -0.000 0.000 0.251 115 V C 2.230 178.402 176.094 0.130 0.000 1.068 115 V CA 0.738 63.079 62.300 0.067 0.000 1.090 115 V CB -0.305 31.559 31.823 0.068 0.000 0.710 115 V HN -0.046 nan 8.190 nan 0.000 0.467 116 V N 1.372 121.343 119.914 0.095 0.000 2.649 116 V HA 0.357 4.477 4.120 -0.000 0.000 0.248 116 V C 2.184 178.300 176.094 0.037 0.000 1.054 116 V CA 1.478 63.822 62.300 0.074 0.000 1.073 116 V CB -0.713 31.055 31.823 -0.091 0.000 0.699 116 V HN 0.932 nan 8.190 nan 0.000 0.463 117 G N 1.971 110.774 108.800 0.006 0.000 2.147 117 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 117 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 117 G C 0.573 175.441 174.900 -0.053 0.000 1.005 117 G CA 0.604 45.702 45.100 -0.003 0.000 0.713 117 G HN 0.663 nan 8.290 nan 0.000 0.515 118 N N 0.117 118.732 118.700 -0.142 0.000 2.373 118 N HA 0.507 5.247 4.740 -0.000 0.000 0.181 118 N C 0.622 176.158 175.510 0.043 0.000 1.082 118 N CA 1.144 54.077 53.050 -0.195 0.000 0.885 118 N CB 0.302 38.406 38.487 -0.638 0.000 0.977 118 N HN 1.536 nan 8.380 nan 0.000 0.462 119 A N -0.454 122.352 122.820 -0.024 0.000 2.547 119 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 119 A C -1.302 176.248 177.584 -0.056 0.000 1.056 119 A CA -0.555 51.451 52.037 -0.052 0.000 0.688 119 A CB 1.080 19.890 19.000 -0.316 0.000 1.282 119 A HN 0.315 nan 8.150 nan 0.000 0.400 120 A N 0.802 123.606 122.820 -0.028 0.000 2.350 120 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 120 A C 0.849 178.402 177.584 -0.052 0.000 1.231 120 A CA 0.439 52.459 52.037 -0.027 0.000 0.883 120 A CB -0.127 18.862 19.000 -0.018 0.000 1.133 120 A HN 2.187 nan 8.150 nan 0.000 0.533 121 A N 2.797 125.591 122.820 -0.044 0.000 2.340 121 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 121 A C 1.753 179.306 177.584 -0.051 0.000 1.299 121 A CA 0.774 52.788 52.037 -0.039 0.000 0.994 121 A CB -0.116 18.887 19.000 0.005 0.000 1.132 121 A HN 0.702 nan 8.150 nan 0.000 0.519 122 K N 1.509 121.879 120.400 -0.051 0.000 2.044 122 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 122 K C -0.205 176.326 176.600 -0.115 0.000 1.049 122 K CA 2.171 58.417 56.287 -0.069 0.000 0.927 122 K CB -0.131 32.339 32.500 -0.051 0.000 0.713 122 K HN 0.304 nan 8.250 nan 0.000 0.443 123 D N 0.800 121.124 120.400 -0.127 0.000 3.035 123 D HA 0.109 4.748 4.640 -0.000 0.000 0.290 123 D C -0.486 175.662 176.300 -0.253 0.000 1.360 123 D CA -0.095 53.791 54.000 -0.191 0.000 0.862 123 D CB 0.389 41.108 40.800 -0.134 0.000 1.078 123 D HN 0.028 nan 8.370 nan 0.000 0.487 124 R N 0.268 120.617 120.500 -0.252 0.000 2.711 124 R HA 0.382 4.721 4.340 -0.000 0.000 0.284 124 R C -0.400 175.683 176.300 -0.361 0.000 0.968 124 R CA -0.788 55.172 56.100 -0.233 0.000 0.924 124 R CB 0.964 31.224 30.300 -0.068 0.000 1.162 124 R HN 0.013 nan 8.270 nan 0.000 0.465 125 Y N 1.079 121.258 120.300 -0.201 0.000 2.304 125 Y HA 0.369 4.919 4.550 -0.000 0.000 0.327 125 Y C 0.922 176.747 175.900 -0.125 0.000 1.209 125 Y CA -0.129 57.749 58.100 -0.370 0.000 1.299 125 Y CB 0.801 38.709 38.460 -0.921 0.000 1.249 125 Y HN 0.391 nan 8.280 nan 0.000 0.519 126 I N 2.814 123.433 120.570 0.082 0.000 2.474 126 I HA 0.581 4.751 4.170 -0.000 0.000 0.294 126 I C -1.466 174.773 176.117 0.204 0.000 1.005 126 I CA -0.800 60.604 61.300 0.173 0.000 1.113 126 I CB 1.081 39.147 38.000 0.110 0.000 1.289 126 I HN 0.315 nan 8.210 nan 0.000 0.436 127 V N 7.132 127.207 119.914 0.268 0.000 2.588 127 V HA 0.443 4.562 4.120 -0.000 0.000 0.304 127 V C -0.673 175.633 176.094 0.354 0.000 1.042 127 V CA -0.619 61.810 62.300 0.215 0.000 0.877 127 V CB 1.664 33.636 31.823 0.248 0.000 0.996 127 V HN 0.396 nan 8.190 nan 0.000 0.425 128 F N 2.225 122.314 119.950 0.231 0.000 2.379 128 F HA 0.825 5.352 4.527 -0.000 0.000 0.332 128 F C 0.918 176.785 175.800 0.112 0.000 1.096 128 F CA -1.130 56.950 58.000 0.132 0.000 1.105 128 F CB 1.512 40.659 39.000 0.245 0.000 1.189 128 F HN 0.587 nan 8.300 nan 0.000 0.515 129 G N 0.318 109.232 108.800 0.189 0.000 2.605 129 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 129 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 129 G C -1.592 173.374 174.900 0.110 0.000 1.304 129 G CA -0.789 44.411 45.100 0.167 0.000 0.941 129 G HN 0.382 nan 8.290 nan 0.000 0.475 130 V N 1.894 121.899 119.914 0.153 0.000 2.157 130 V HA 0.489 4.609 4.120 -0.000 0.000 0.241 130 V C 1.200 177.364 176.094 0.116 0.000 1.349 130 V CA 0.862 63.249 62.300 0.145 0.000 1.319 130 V CB -0.912 30.991 31.823 0.133 0.000 1.421 130 V HN 1.715 nan 8.190 nan 0.000 0.501 131 G N 2.893 111.746 108.800 0.089 0.000 2.733 131 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 131 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 131 G C 0.316 175.247 174.900 0.052 0.000 1.373 131 G CA -0.503 44.636 45.100 0.066 0.000 0.838 131 G HN 0.361 nan 8.290 nan 0.000 0.588 132 V N 1.374 121.302 119.914 0.023 0.000 2.568 132 V HA -0.205 3.914 4.120 -0.000 0.000 0.253 132 V C 3.129 179.280 176.094 0.096 0.000 1.072 132 V CA 3.097 65.417 62.300 0.033 0.000 1.084 132 V CB -1.011 30.803 31.823 -0.016 0.000 0.676 132 V HN 1.011 nan 8.190 nan 0.000 0.469 133 T N -0.648 113.974 114.554 0.112 0.000 2.653 133 T HA -0.380 3.970 4.350 -0.000 0.000 0.268 133 T C 1.876 176.670 174.700 0.156 0.000 1.035 133 T CA 2.286 64.466 62.100 0.134 0.000 1.154 133 T CB -0.268 68.667 68.868 0.111 0.000 0.862 133 T HN 0.580 nan 8.240 nan 0.000 0.441 134 Q N 0.114 120.011 119.800 0.162 0.000 2.079 134 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 134 Q C 2.338 178.450 176.000 0.187 0.000 0.974 134 Q CA 1.085 57.021 55.803 0.223 0.000 0.840 134 Q CB -0.222 28.654 28.738 0.230 0.000 0.898 134 Q HN 0.520 nan 8.270 nan 0.000 0.430 135 L N 0.195 121.494 121.223 0.127 0.000 2.141 135 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 135 L C 2.307 179.169 176.870 -0.012 0.000 1.094 135 L CA 0.598 55.472 54.840 0.057 0.000 0.763 135 L CB -0.329 41.775 42.059 0.074 0.000 0.908 135 L HN 0.280 nan 8.230 nan 0.000 0.437 136 I N -0.591 120.012 120.570 0.056 0.000 2.142 136 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 136 I C 2.717 178.819 176.117 -0.026 0.000 1.078 136 I CA 1.512 62.849 61.300 0.061 0.000 1.343 136 I CB -0.405 37.714 38.000 0.199 0.000 1.046 136 I HN 0.284 nan 8.210 nan 0.000 0.405 137 H N 0.992 119.982 119.070 -0.135 0.000 2.352 137 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 137 H C 2.142 177.142 175.328 -0.547 0.000 1.097 137 H CA 1.784 57.664 56.048 -0.280 0.000 1.311 137 H CB -0.719 28.884 29.762 -0.265 0.000 1.377 137 H HN 0.264 nan 8.280 nan 0.000 0.504 138 G N 0.310 108.533 108.800 -0.961 0.000 2.442 138 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 138 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 138 G C 1.829 176.322 174.900 -0.678 0.000 1.141 138 G CA 0.941 45.144 45.100 -1.496 0.000 0.763 138 G HN 0.443 nan 8.290 nan 0.000 0.554 139 L N 0.104 121.094 121.223 -0.390 0.000 2.109 139 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 139 L C 2.984 179.708 176.870 -0.244 0.000 1.086 139 L CA 0.224 54.926 54.840 -0.231 0.000 0.760 139 L CB -0.347 41.635 42.059 -0.130 0.000 0.910 139 L HN 0.080 nan 8.230 nan 0.000 0.437 140 V N 0.298 120.030 119.914 -0.303 0.000 2.287 140 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 140 V C 2.328 178.214 176.094 -0.346 0.000 1.053 140 V CA 1.944 64.027 62.300 -0.362 0.000 1.027 140 V CB -0.349 31.167 31.823 -0.511 0.000 0.646 140 V HN 0.314 nan 8.190 nan 0.000 0.447 141 I N 0.022 120.369 120.570 -0.371 0.000 2.163 141 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 141 I C 2.512 178.549 176.117 -0.133 0.000 1.085 141 I CA 1.790 62.969 61.300 -0.202 0.000 1.347 141 I CB -0.426 37.401 38.000 -0.288 0.000 1.044 141 I HN 0.239 nan 8.210 nan 0.000 0.408 142 S N 0.431 116.026 115.700 -0.176 0.000 2.447 142 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 142 S C 1.772 176.327 174.600 -0.075 0.000 1.006 142 S CA 1.000 59.135 58.200 -0.108 0.000 0.957 142 S CB -0.126 63.008 63.200 -0.110 0.000 0.773 142 S HN 0.362 nan 8.310 nan 0.000 0.507 143 L N 0.448 121.619 121.223 -0.088 0.000 2.585 143 L HA 0.227 4.567 4.340 -0.000 0.000 0.226 143 L C 0.309 177.151 176.870 -0.047 0.000 1.113 143 L CA 0.034 54.835 54.840 -0.065 0.000 0.876 143 L CB 0.261 42.272 42.059 -0.080 0.000 1.072 143 L HN 0.077 nan 8.230 nan 0.000 0.468 144 S N 0.035 115.716 115.700 -0.031 0.000 2.651 144 S HA 0.459 4.929 4.470 -0.000 0.000 0.291 144 S C -2.252 172.357 174.600 0.015 0.000 1.141 144 S CA -1.051 57.157 58.200 0.012 0.000 1.027 144 S CB 1.424 64.689 63.200 0.108 0.000 1.043 144 S HN -0.050 nan 8.310 nan 0.000 0.530 145 P HA 0.102 nan 4.420 nan 0.000 0.270 145 P C -0.876 176.430 177.300 0.011 0.000 1.223 145 P CA -0.417 62.685 63.100 0.003 0.000 0.785 145 P CB 0.285 31.981 31.700 -0.006 0.000 0.923 146 N N 2.424 121.126 118.700 0.003 0.000 2.437 146 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 146 N C 0.931 176.439 175.510 -0.003 0.000 1.041 146 N CA -0.241 52.811 53.050 0.003 0.000 0.940 146 N CB 0.202 38.690 38.487 0.001 0.000 1.133 146 N HN 0.155 nan 8.380 nan 0.000 0.506 147 M N 1.817 121.413 119.600 -0.007 0.000 2.476 147 M HA -0.032 4.448 4.480 -0.000 0.000 0.262 147 M C 1.319 177.612 176.300 -0.012 0.000 1.079 147 M CA 0.718 56.010 55.300 -0.014 0.000 1.104 147 M CB -1.143 31.443 32.600 -0.024 0.000 1.409 147 M HN 0.392 nan 8.290 nan 0.000 0.467 148 T N 1.189 115.739 114.554 -0.007 0.000 2.777 148 T HA -0.002 4.347 4.350 -0.000 0.000 0.266 148 T C 1.965 176.661 174.700 -0.006 0.000 1.040 148 T CA 1.604 63.700 62.100 -0.006 0.000 1.141 148 T CB -0.117 68.749 68.868 -0.003 0.000 0.868 148 T HN 0.481 nan 8.240 nan 0.000 0.444 149 A N 1.454 124.271 122.820 -0.006 0.000 1.930 149 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 149 A C 1.677 179.257 177.584 -0.007 0.000 1.176 149 A CA 1.284 53.317 52.037 -0.006 0.000 0.632 149 A CB -0.262 18.735 19.000 -0.005 0.000 0.819 149 A HN 0.534 nan 8.150 nan 0.000 0.445 150 T N -3.599 110.950 114.554 -0.008 0.000 3.317 150 T HA 0.493 4.843 4.350 -0.000 0.000 0.361 150 T C -2.356 172.337 174.700 -0.012 0.000 1.499 150 T CA -1.395 60.699 62.100 -0.010 0.000 1.529 150 T CB 1.315 70.177 68.868 -0.010 0.000 0.997 150 T HN 0.005 nan 8.240 nan 0.000 0.624 151 P HA -0.016 nan 4.420 nan 0.000 0.221 151 P C 0.661 177.952 177.300 -0.016 0.000 1.145 151 P CA 0.956 64.047 63.100 -0.014 0.000 0.795 151 P CB 0.125 31.818 31.700 -0.012 0.000 0.775 152 D N -1.441 118.951 120.400 -0.014 0.000 2.349 152 D HA 0.164 4.804 4.640 -0.000 0.000 0.214 152 D C 0.739 177.029 176.300 -0.017 0.000 1.063 152 D CA -0.001 53.990 54.000 -0.015 0.000 0.847 152 D CB -0.249 40.544 40.800 -0.011 0.000 0.933 152 D HN 0.056 nan 8.370 nan 0.000 0.513 153 A N 2.411 125.220 122.820 -0.018 0.000 2.462 153 A HA 0.339 4.659 4.320 -0.000 0.000 0.243 153 A C -2.014 175.553 177.584 -0.028 0.000 1.076 153 A CA -0.810 51.215 52.037 -0.020 0.000 0.773 153 A CB -0.091 18.898 19.000 -0.018 0.000 1.010 153 A HN -0.062 nan 8.150 nan 0.000 0.493 154 P HA 0.151 nan 4.420 nan 0.000 0.271 154 P C -0.464 176.800 177.300 -0.059 0.000 1.220 154 P CA 0.016 63.089 63.100 -0.047 0.000 0.768 154 P CB 0.570 32.242 31.700 -0.048 0.000 0.848 155 E N 1.226 121.385 120.200 -0.068 0.000 2.383 155 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 155 E C 0.148 176.684 176.600 -0.106 0.000 1.050 155 E CA -0.261 56.100 56.400 -0.066 0.000 0.896 155 E CB 0.478 30.138 29.700 -0.067 0.000 0.982 155 E HN 0.400 nan 8.360 nan 0.000 0.424 156 S N 2.015 117.672 115.700 -0.070 0.000 2.576 156 S HA 0.109 4.579 4.470 -0.000 0.000 0.276 156 S C -0.111 174.362 174.600 -0.211 0.000 1.339 156 S CA -0.242 57.873 58.200 -0.141 0.000 1.039 156 S CB 0.487 63.647 63.200 -0.066 0.000 0.902 156 S HN 0.239 nan 8.310 nan 0.000 0.516 157 K N 2.152 122.275 120.400 -0.462 0.000 2.316 157 K HA 0.421 4.741 4.320 -0.000 0.000 0.267 157 K C -1.113 175.229 176.600 -0.430 0.000 1.025 157 K CA -0.304 55.639 56.287 -0.574 0.000 0.896 157 K CB 1.072 32.860 32.500 -1.186 0.000 1.124 157 K HN 0.319 nan 8.250 nan 0.000 0.451 158 V N 4.622 124.367 119.914 -0.282 0.000 2.461 158 V HA 0.455 4.575 4.120 -0.000 0.000 0.275 158 V C 0.054 175.811 176.094 -0.561 0.000 1.047 158 V CA -0.694 61.456 62.300 -0.250 0.000 0.955 158 V CB 0.860 32.681 31.823 -0.004 0.000 0.988 158 V HN 0.537 nan 8.190 nan 0.000 0.471 159 V N 1.807 121.416 119.914 -0.507 0.000 3.159 159 V HA 1.092 5.212 4.120 -0.000 0.000 0.308 159 V C -0.451 175.363 176.094 -0.466 0.000 1.190 159 V CA -0.802 61.118 62.300 -0.634 0.000 1.037 159 V CB 1.940 33.568 31.823 -0.324 0.000 1.060 159 V HN 1.246 nan 8.190 nan 0.000 0.437 160 A N 0.716 123.265 122.820 -0.452 0.000 2.547 160 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 160 A C -1.096 176.439 177.584 -0.081 0.000 1.056 160 A CA -0.564 51.251 52.037 -0.371 0.000 0.688 160 A CB 1.417 19.999 19.000 -0.696 0.000 1.282 160 A HN 1.401 nan 8.150 nan 0.000 0.400 161 H N 2.186 121.272 119.070 0.027 0.000 2.819 161 H HA 0.538 5.094 4.556 -0.000 0.000 0.303 161 H C 0.267 175.816 175.328 0.368 0.000 1.058 161 H CA 0.649 56.788 56.048 0.151 0.000 1.471 161 H CB 1.075 30.878 29.762 0.067 0.000 1.480 161 H HN 0.857 nan 8.280 nan 0.000 0.517 162 A N 7.824 130.665 122.820 0.035 0.000 2.401 162 A HA 0.327 4.647 4.320 -0.000 0.000 0.259 162 A C -2.187 175.379 177.584 -0.031 0.000 1.103 162 A CA -1.365 50.760 52.037 0.147 0.000 0.789 162 A CB 0.072 19.125 19.000 0.088 0.000 1.035 162 A HN 0.635 nan 8.150 nan 0.000 0.491 163 P HA 0.546 nan 4.420 nan 0.000 0.278 163 P C -1.065 176.297 177.300 0.102 0.000 1.238 163 P CA 0.091 63.159 63.100 -0.053 0.000 0.794 163 P CB 0.724 32.284 31.700 -0.233 0.000 0.955 164 F N -0.182 119.886 119.950 0.197 0.000 2.662 164 F HA 0.456 4.983 4.527 -0.000 0.000 0.312 164 F C -0.905 175.038 175.800 0.237 0.000 1.113 164 F CA -2.002 56.155 58.000 0.261 0.000 0.951 164 F CB 0.258 39.479 39.000 0.368 0.000 1.344 164 F HN 0.136 nan 8.300 nan 0.000 0.462 165 Y N 4.333 124.804 120.300 0.285 0.000 2.815 165 Y HA 0.213 4.763 4.550 -0.000 0.000 0.346 165 Y C -1.851 173.939 175.900 -0.183 0.000 1.267 165 Y CA -2.349 55.656 58.100 -0.158 0.000 1.604 165 Y CB 0.223 38.348 38.460 -0.559 0.000 1.218 165 Y HN 0.420 nan 8.280 nan 0.000 0.527 166 P HA -0.219 nan 4.420 nan 0.000 0.218 166 P C 1.785 178.780 177.300 -0.509 0.000 1.148 166 P CA 1.608 64.414 63.100 -0.490 0.000 0.822 166 P CB 0.222 31.532 31.700 -0.650 0.000 0.784 167 V N -1.291 118.066 119.914 -0.929 0.000 2.380 167 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 167 V C 2.054 177.819 176.094 -0.549 0.000 1.063 167 V CA 1.793 63.569 62.300 -0.874 0.000 1.055 167 V CB -1.412 29.615 31.823 -1.326 0.000 0.657 167 V HN 0.002 nan 8.190 nan 0.000 0.455 168 F N 0.363 120.067 119.950 -0.411 0.000 2.095 168 F HA -0.172 4.355 4.527 0.000 0.000 0.298 168 F C 2.558 178.008 175.800 -0.584 0.000 1.104 168 F CA 2.023 59.862 58.000 -0.269 0.000 1.232 168 F CB -0.851 38.085 39.000 -0.107 0.000 0.987 168 F HN 0.063 nan 8.300 nan 0.000 0.475 169 R N 0.371 120.496 120.500 -0.625 0.000 2.062 169 R HA -0.115 4.224 4.340 -0.000 0.000 0.229 169 R C 2.170 178.041 176.300 -0.715 0.000 1.128 169 R CA 1.335 56.630 56.100 -1.342 0.000 0.960 169 R CB -0.125 29.667 30.300 -0.846 0.000 0.855 169 R HN 0.081 nan 8.270 nan 0.000 0.432 170 E N 0.771 120.712 120.200 -0.432 0.000 2.058 170 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 170 E C 1.852 178.324 176.600 -0.213 0.000 0.997 170 E CA 1.320 57.541 56.400 -0.297 0.000 0.801 170 E CB -0.278 29.250 29.700 -0.287 0.000 0.746 170 E HN 0.515 nan 8.360 nan 0.000 0.450 171 Q N 0.215 119.900 119.800 -0.192 0.000 2.046 171 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 171 Q C 1.954 178.020 176.000 0.110 0.000 0.975 171 Q CA 1.766 57.541 55.803 -0.046 0.000 0.836 171 Q CB 0.042 28.791 28.738 0.018 0.000 0.896 171 Q HN 0.193 nan 8.270 nan 0.000 0.428 172 T N 1.103 115.691 114.554 0.057 0.000 2.746 172 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 172 T C 1.614 176.462 174.700 0.245 0.000 1.039 172 T CA 1.479 63.710 62.100 0.217 0.000 1.142 172 T CB -0.058 68.954 68.868 0.241 0.000 0.866 172 T HN 0.293 nan 8.240 nan 0.000 0.444 173 K N -0.009 120.417 120.400 0.043 0.000 2.097 173 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 173 K C 2.112 178.727 176.600 0.024 0.000 1.050 173 K CA 1.048 57.360 56.287 0.042 0.000 0.938 173 K CB -0.300 32.161 32.500 -0.065 0.000 0.718 173 K HN 0.391 nan 8.250 nan 0.000 0.442 174 Y N 0.907 121.114 120.300 -0.155 0.000 2.128 174 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 174 Y C 0.442 176.168 175.900 -0.291 0.000 1.154 174 Y CA 1.268 59.191 58.100 -0.294 0.000 1.149 174 Y CB -0.048 38.114 38.460 -0.497 0.000 0.976 174 Y HN -0.160 nan 8.280 nan 0.000 0.505 175 F N 2.910 122.883 119.950 0.038 0.000 2.567 175 F HA 0.143 4.670 4.527 -0.000 0.000 0.352 175 F C 0.159 175.987 175.800 0.047 0.000 1.229 175 F CA -1.171 56.828 58.000 -0.002 0.000 1.228 175 F CB -0.389 38.612 39.000 0.001 0.000 1.568 175 F HN 0.150 nan 8.300 nan 0.000 0.634 176 D N 1.832 122.255 120.400 0.037 0.000 2.801 176 D HA -0.013 4.627 4.640 -0.000 0.000 0.232 176 D C 0.174 176.427 176.300 -0.079 0.000 1.128 176 D CA -0.209 53.765 54.000 -0.043 0.000 1.003 176 D CB 0.034 40.787 40.800 -0.078 0.000 1.110 176 D HN 0.340 nan 8.370 nan 0.000 0.477 177 K N 1.164 121.495 120.400 -0.114 0.000 2.143 177 K HA 0.194 4.514 4.320 -0.000 0.000 0.272 177 K C 0.026 176.408 176.600 -0.363 0.000 1.001 177 K CA -0.761 55.450 56.287 -0.126 0.000 0.915 177 K CB 1.177 33.740 32.500 0.105 0.000 1.047 177 K HN -0.037 nan 8.250 nan 0.000 0.458 178 K N 1.068 121.355 120.400 -0.187 0.000 2.382 178 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 178 K C 0.697 177.195 176.600 -0.170 0.000 1.009 178 K CA 0.904 57.086 56.287 -0.176 0.000 0.970 178 K CB 0.772 33.221 32.500 -0.085 0.000 0.934 178 K HN 0.935 nan 8.250 nan 0.000 0.479 179 G N 1.386 110.094 108.800 -0.153 0.000 2.316 179 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.203 179 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.203 179 G C -0.802 174.122 174.900 0.041 0.000 0.999 179 G CA 0.121 45.201 45.100 -0.034 0.000 0.649 179 G HN 0.662 nan 8.290 nan 0.000 0.489 180 Y N -0.859 119.429 120.300 -0.021 0.000 2.638 180 Y HA 0.785 5.335 4.550 -0.000 0.000 0.335 180 Y C -0.479 175.415 175.900 -0.008 0.000 1.155 180 Y CA -1.335 56.744 58.100 -0.036 0.000 1.046 180 Y CB 1.380 39.828 38.460 -0.020 0.000 1.303 180 Y HN 0.992 nan 8.280 nan 0.000 0.460 181 V N -2.013 118.005 119.914 0.174 0.000 2.925 181 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 181 V C -1.050 175.169 176.094 0.209 0.000 1.104 181 V CA -1.167 61.218 62.300 0.143 0.000 0.954 181 V CB 2.196 34.029 31.823 0.015 0.000 1.022 181 V HN 1.179 nan 8.190 nan 0.000 0.427 182 W N 3.899 125.257 121.300 0.096 0.000 2.368 182 W HA 0.570 5.230 4.660 -0.000 0.000 0.316 182 W C 0.304 176.839 176.519 0.026 0.000 1.375 182 W CA 0.207 57.585 57.345 0.055 0.000 1.261 182 W CB 1.673 31.181 29.460 0.079 0.000 1.298 182 W HN 0.958 nan 8.180 nan 0.000 0.539 183 A N 5.232 127.578 122.820 -0.790 0.000 2.469 183 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 183 A C 0.855 178.124 177.584 -0.526 0.000 1.221 183 A CA 0.786 52.499 52.037 -0.539 0.000 0.946 183 A CB -0.288 18.394 19.000 -0.530 0.000 1.049 183 A HN 1.277 nan 8.150 nan 0.000 0.529 184 G N 0.570 108.625 108.800 -1.242 0.000 2.481 184 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.230 184 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.230 184 G C -0.237 174.534 174.900 -0.215 0.000 1.210 184 G CA -0.109 44.708 45.100 -0.472 0.000 0.936 184 G HN 0.793 nan 8.290 nan 0.000 0.583 185 N N 2.034 120.798 118.700 0.106 0.000 2.431 185 N HA 0.498 5.238 4.740 -0.000 0.000 0.265 185 N C 1.515 177.087 175.510 0.102 0.000 1.184 185 N CA 1.198 54.321 53.050 0.122 0.000 0.943 185 N CB 1.046 39.595 38.487 0.105 0.000 1.080 185 N HN 1.314 nan 8.380 nan 0.000 0.477 186 A N 4.294 127.156 122.820 0.071 0.000 2.024 186 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 186 A C 2.084 179.737 177.584 0.116 0.000 1.164 186 A CA 1.855 53.967 52.037 0.124 0.000 0.643 186 A CB -0.878 18.155 19.000 0.055 0.000 0.806 186 A HN 0.788 nan 8.150 nan 0.000 0.451 187 A N 0.385 123.243 122.820 0.062 0.000 2.032 187 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 187 A C 1.736 179.278 177.584 -0.070 0.000 1.165 187 A CA 1.766 53.823 52.037 0.034 0.000 0.645 187 A CB -0.563 18.408 19.000 -0.049 0.000 0.807 187 A HN 0.572 nan 8.150 nan 0.000 0.453 188 N N -1.631 116.953 118.700 -0.193 0.000 2.494 188 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 188 N C 0.116 175.278 175.510 -0.581 0.000 1.076 188 N CA 0.912 53.699 53.050 -0.438 0.000 0.908 188 N CB -0.195 37.892 38.487 -0.667 0.000 0.967 188 N HN 0.685 nan 8.380 nan 0.000 0.449 189 Y N -0.627 119.595 120.300 -0.130 0.000 2.612 189 Y HA 0.150 4.700 4.550 -0.000 0.000 0.250 189 Y C 1.848 177.591 175.900 -0.262 0.000 1.175 189 Y CA -0.495 57.457 58.100 -0.247 0.000 1.205 189 Y CB -0.157 38.043 38.460 -0.433 0.000 1.201 189 Y HN -0.167 nan 8.280 nan 0.000 0.532 190 V N -1.451 118.428 119.914 -0.059 0.000 2.453 190 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 190 V C 1.009 177.062 176.094 -0.068 0.000 1.068 190 V CA 2.128 64.393 62.300 -0.058 0.000 1.070 190 V CB -0.227 31.579 31.823 -0.028 0.000 0.664 190 V HN 0.357 nan 8.190 nan 0.000 0.461 191 N N 1.138 119.799 118.700 -0.065 0.000 2.273 191 N HA 0.248 4.988 4.740 -0.000 0.000 0.231 191 N C 0.208 175.689 175.510 -0.048 0.000 1.134 191 N CA 0.476 53.495 53.050 -0.051 0.000 0.856 191 N CB 0.702 39.166 38.487 -0.039 0.000 1.068 191 N HN 0.684 nan 8.380 nan 0.000 0.510 192 V N -0.586 119.283 119.914 -0.075 0.000 2.843 192 V HA 0.149 4.269 4.120 -0.000 0.000 0.305 192 V C 1.479 177.555 176.094 -0.030 0.000 1.065 192 V CA -0.291 61.978 62.300 -0.051 0.000 1.116 192 V CB 1.074 32.814 31.823 -0.137 0.000 0.968 192 V HN 0.225 nan 8.190 nan 0.000 0.487 193 S N 1.653 117.359 115.700 0.009 0.000 2.522 193 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 193 S C 0.800 175.416 174.600 0.027 0.000 0.986 193 S CA 0.435 58.642 58.200 0.013 0.000 0.929 193 S CB -0.713 62.498 63.200 0.019 0.000 0.769 193 S HN 1.102 nan 8.310 nan 0.000 0.529 194 N N 0.708 119.443 118.700 0.058 0.000 2.660 194 N HA 0.292 5.032 4.740 -0.000 0.000 0.316 194 N C -2.277 173.322 175.510 0.148 0.000 1.774 194 N CA -2.057 51.049 53.050 0.092 0.000 0.946 194 N CB 0.589 39.143 38.487 0.111 0.000 1.322 194 N HN 0.198 nan 8.380 nan 0.000 0.492 195 P HA -0.156 nan 4.420 nan 0.000 0.222 195 P C 1.057 178.438 177.300 0.135 0.000 1.147 195 P CA 1.132 64.257 63.100 0.042 0.000 0.790 195 P CB 0.374 32.049 31.700 -0.041 0.000 0.780 196 E N 1.109 121.362 120.200 0.087 0.000 2.333 196 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 196 E C 1.367 177.999 176.600 0.054 0.000 1.007 196 E CA 1.073 57.507 56.400 0.057 0.000 0.845 196 E CB -0.924 28.793 29.700 0.029 0.000 0.766 196 E HN 0.404 nan 8.360 nan 0.000 0.507 197 Q N -0.386 119.466 119.800 0.087 0.000 2.403 197 Q HA 0.093 4.432 4.340 -0.000 0.000 0.203 197 Q C -0.513 175.359 176.000 -0.215 0.000 0.932 197 Q CA 0.066 55.836 55.803 -0.055 0.000 0.945 197 Q CB 0.119 28.793 28.738 -0.107 0.000 1.045 197 Q HN 0.261 nan 8.270 nan 0.000 0.511 198 Y N -0.021 120.207 120.300 -0.121 0.000 2.387 198 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 198 Y C -0.044 175.764 175.900 -0.152 0.000 1.067 198 Y CA -0.972 57.024 58.100 -0.173 0.000 1.114 198 Y CB 1.164 39.503 38.460 -0.202 0.000 1.208 198 Y HN -0.083 nan 8.280 nan 0.000 0.458 199 I N 2.962 123.482 120.570 -0.084 0.000 2.359 199 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 199 I C -0.373 175.654 176.117 -0.150 0.000 1.018 199 I CA -0.508 60.725 61.300 -0.112 0.000 1.173 199 I CB 1.161 39.071 38.000 -0.150 0.000 1.326 199 I HN 0.580 nan 8.210 nan 0.000 0.462 200 E N 7.350 127.462 120.200 -0.147 0.000 2.146 200 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 200 E C -0.706 175.706 176.600 -0.312 0.000 0.989 200 E CA -0.884 55.389 56.400 -0.211 0.000 0.799 200 E CB 0.850 30.451 29.700 -0.165 0.000 1.088 200 E HN 0.390 nan 8.360 nan 0.000 0.397 201 M N 4.435 123.779 119.600 -0.426 0.000 2.156 201 M HA 0.194 4.674 4.480 -0.000 0.000 0.345 201 M C -0.794 175.211 176.300 -0.492 0.000 1.398 201 M CA -0.479 54.446 55.300 -0.624 0.000 1.148 201 M CB 0.424 32.270 32.600 -1.257 0.000 1.663 201 M HN 0.202 nan 8.290 nan 0.000 0.464 202 V N 3.948 123.572 119.914 -0.483 0.000 2.398 202 V HA 0.467 4.586 4.120 -0.000 0.000 0.286 202 V C 0.275 176.201 176.094 -0.280 0.000 1.026 202 V CA -0.500 61.520 62.300 -0.467 0.000 0.868 202 V CB 1.687 32.922 31.823 -0.979 0.000 0.982 202 V HN 0.821 nan 8.190 nan 0.000 0.443 203 T N 3.336 117.843 114.554 -0.078 0.000 2.770 203 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 203 T C -0.239 174.452 174.700 -0.014 0.000 0.988 203 T CA -0.457 61.669 62.100 0.044 0.000 0.957 203 T CB 1.330 70.329 68.868 0.219 0.000 0.930 203 T HN 0.619 nan 8.240 nan 0.000 0.443 204 S N 4.110 119.795 115.700 -0.026 0.000 2.750 204 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 204 S C -2.924 171.650 174.600 -0.044 0.000 1.165 204 S CA -1.352 56.804 58.200 -0.073 0.000 1.047 204 S CB 0.808 63.917 63.200 -0.151 0.000 1.056 204 S HN 0.266 nan 8.310 nan 0.000 0.481 205 P HA 0.104 nan 4.420 nan 0.000 0.266 205 P C -0.415 176.874 177.300 -0.017 0.000 1.195 205 P CA -0.080 63.038 63.100 0.030 0.000 0.768 205 P CB 0.288 32.028 31.700 0.067 0.000 0.838 206 N N 2.431 121.091 118.700 -0.066 0.000 2.508 206 N HA 0.025 4.765 4.740 -0.000 0.000 0.264 206 N C -0.180 175.213 175.510 -0.196 0.000 1.216 206 N CA 0.003 53.011 53.050 -0.070 0.000 0.943 206 N CB 0.026 38.479 38.487 -0.057 0.000 1.113 206 N HN 0.238 nan 8.380 nan 0.000 0.447 207 N N 2.809 121.426 118.700 -0.138 0.000 2.426 207 N HA 0.339 5.079 4.740 -0.000 0.000 0.257 207 N C -2.152 173.217 175.510 -0.235 0.000 1.002 207 N CA -2.035 50.881 53.050 -0.223 0.000 0.942 207 N CB 1.421 39.859 38.487 -0.083 0.000 1.112 207 N HN 0.424 nan 8.380 nan 0.000 0.499 208 P HA 0.045 nan 4.420 nan 0.000 0.236 208 P C 0.579 177.581 177.300 -0.496 0.000 1.174 208 P CA 0.496 63.122 63.100 -0.791 0.000 0.840 208 P CB 0.473 31.230 31.700 -1.573 0.000 0.947 209 E N 0.851 120.750 120.200 -0.502 0.000 2.385 209 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 209 E C 1.302 177.824 176.600 -0.130 0.000 1.013 209 E CA 1.306 57.572 56.400 -0.223 0.000 0.866 209 E CB -1.101 28.504 29.700 -0.158 0.000 0.832 209 E HN 0.225 nan 8.360 nan 0.000 0.500 210 G N 1.279 109.975 108.800 -0.173 0.000 2.157 210 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 210 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 210 G C 0.094 174.957 174.900 -0.062 0.000 0.982 210 G CA 0.289 45.302 45.100 -0.145 0.000 0.650 210 G HN 0.242 nan 8.290 nan 0.000 0.527 211 L N 0.714 121.911 121.223 -0.043 0.000 2.436 211 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 211 L C 1.405 178.272 176.870 -0.005 0.000 1.168 211 L CA -0.856 53.983 54.840 -0.000 0.000 0.815 211 L CB 0.678 42.746 42.059 0.015 0.000 1.109 211 L HN 0.051 nan 8.230 nan 0.000 0.462 212 L N 2.596 123.832 121.223 0.022 0.000 2.436 212 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 212 L C 0.083 176.940 176.870 -0.022 0.000 1.168 212 L CA -0.208 54.630 54.840 -0.002 0.000 0.815 212 L CB 0.405 42.497 42.059 0.054 0.000 1.109 212 L HN 0.635 nan 8.230 nan 0.000 0.462 213 R N 0.927 121.364 120.500 -0.106 0.000 2.740 213 R HA 0.569 4.909 4.340 -0.000 0.000 0.273 213 R C -1.249 174.888 176.300 -0.272 0.000 0.998 213 R CA -1.023 55.003 56.100 -0.125 0.000 0.900 213 R CB 2.418 32.644 30.300 -0.124 0.000 1.223 213 R HN 0.576 nan 8.270 nan 0.000 0.466 214 H N -0.277 118.805 119.070 0.020 0.000 2.855 214 H HA 0.429 4.985 4.556 -0.000 0.000 0.363 214 H C -0.427 174.869 175.328 -0.052 0.000 1.185 214 H CA -0.822 55.278 56.048 0.088 0.000 1.174 214 H CB 2.075 31.884 29.762 0.077 0.000 1.857 214 H HN 0.745 nan 8.280 nan 0.000 0.565 215 A N 1.005 123.876 122.820 0.085 0.000 2.540 215 A HA 0.110 4.430 4.320 -0.000 0.000 0.239 215 A C 1.471 179.049 177.584 -0.010 0.000 1.061 215 A CA 0.343 52.354 52.037 -0.042 0.000 0.758 215 A CB -0.188 18.801 19.000 -0.018 0.000 0.991 215 A HN 0.560 nan 8.150 nan 0.000 0.502 216 V N 1.648 121.540 119.914 -0.037 0.000 3.235 216 V HA 0.225 4.345 4.120 -0.000 0.000 0.259 216 V C 0.755 176.835 176.094 -0.023 0.000 1.133 216 V CA 0.675 62.963 62.300 -0.019 0.000 1.128 216 V CB -0.759 31.071 31.823 0.012 0.000 0.757 216 V HN 0.568 nan 8.190 nan 0.000 0.469 217 I N 2.778 123.324 120.570 -0.041 0.000 2.291 217 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 217 I C -0.000 176.088 176.117 -0.048 0.000 1.050 217 I CA -0.446 60.813 61.300 -0.068 0.000 1.245 217 I CB 0.774 38.701 38.000 -0.121 0.000 1.405 217 I HN 0.026 nan 8.210 nan 0.000 0.478 218 K N 4.871 125.246 120.400 -0.042 0.000 2.368 218 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 218 K C 0.991 177.574 176.600 -0.027 0.000 1.035 218 K CA 0.190 56.460 56.287 -0.028 0.000 0.973 218 K CB 0.897 33.380 32.500 -0.029 0.000 0.957 218 K HN 0.944 nan 8.250 nan 0.000 0.474 219 G N 1.232 110.024 108.800 -0.013 0.000 2.157 219 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 219 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 219 G C 0.520 175.422 174.900 0.004 0.000 0.982 219 G CA 0.138 45.234 45.100 -0.006 0.000 0.650 219 G HN 0.797 nan 8.290 nan 0.000 0.527 220 C N -0.248 119.054 119.300 0.003 0.000 2.480 220 C HA 0.809 5.269 4.460 -0.000 0.000 0.358 220 C C 0.809 175.807 174.990 0.013 0.000 1.309 220 C CA -1.312 57.716 59.018 0.018 0.000 2.465 220 C CB 0.851 28.596 27.740 0.008 0.000 2.379 220 C HN 0.432 nan 8.230 nan 0.000 0.642 221 K N 1.994 122.398 120.400 0.007 0.000 2.276 221 K HA 0.449 4.769 4.320 -0.000 0.000 0.285 221 K C 0.092 176.678 176.600 -0.024 0.000 1.062 221 K CA 0.328 56.612 56.287 -0.005 0.000 0.918 221 K CB 1.164 33.652 32.500 -0.021 0.000 1.055 221 K HN 0.938 nan 8.250 nan 0.000 0.477 222 S N 2.747 118.448 115.700 0.002 0.000 2.537 222 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 222 S C -0.164 174.428 174.600 -0.013 0.000 1.092 222 S CA -0.966 57.213 58.200 -0.034 0.000 1.048 222 S CB 1.153 64.371 63.200 0.030 0.000 1.053 222 S HN 0.448 nan 8.310 nan 0.000 0.501 223 I N 2.313 122.810 120.570 -0.121 0.000 2.382 223 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 223 I C -1.405 174.622 176.117 -0.151 0.000 1.002 223 I CA -0.661 60.592 61.300 -0.080 0.000 1.135 223 I CB 1.164 39.086 38.000 -0.130 0.000 1.288 223 I HN 0.661 nan 8.210 nan 0.000 0.448 224 Y N 4.378 124.606 120.300 -0.120 0.000 2.404 224 Y HA 0.169 4.719 4.550 -0.000 0.000 0.344 224 Y C 0.401 176.191 175.900 -0.182 0.000 0.970 224 Y CA -0.460 57.551 58.100 -0.148 0.000 1.180 224 Y CB 0.528 38.893 38.460 -0.157 0.000 1.138 224 Y HN 0.420 nan 8.280 nan 0.000 0.510 225 D N 5.275 125.640 120.400 -0.058 0.000 2.411 225 D HA 0.125 4.765 4.640 -0.000 0.000 0.225 225 D C 0.004 176.224 176.300 -0.134 0.000 1.156 225 D CA -0.092 53.873 54.000 -0.059 0.000 0.874 225 D CB 0.705 41.595 40.800 0.150 0.000 1.034 225 D HN 0.494 nan 8.370 nan 0.000 0.502 226 M N 4.251 123.625 119.600 -0.377 0.000 2.655 226 M HA 0.018 4.498 4.480 -0.000 0.000 0.311 226 M C 1.666 177.777 176.300 -0.314 0.000 1.229 226 M CA -0.187 54.856 55.300 -0.429 0.000 0.972 226 M CB 0.252 32.379 32.600 -0.788 0.000 1.366 226 M HN 0.264 nan 8.290 nan 0.000 0.500 227 V N -1.921 117.867 119.914 -0.210 0.000 2.720 227 V HA -0.206 3.914 4.120 -0.000 0.000 0.256 227 V C 1.343 177.445 176.094 0.013 0.000 1.082 227 V CA 1.640 63.869 62.300 -0.118 0.000 1.101 227 V CB -1.321 30.313 31.823 -0.315 0.000 0.693 227 V HN 0.455 nan 8.190 nan 0.000 0.479 228 Y N -1.718 118.672 120.300 0.151 0.000 2.457 228 Y HA 0.352 4.902 4.550 -0.000 0.000 0.263 228 Y C 1.201 177.346 175.900 0.409 0.000 1.164 228 Y CA -0.587 57.623 58.100 0.184 0.000 1.274 228 Y CB -0.145 38.238 38.460 -0.128 0.000 1.097 228 Y HN 0.293 nan 8.280 nan 0.000 0.523 229 Y N 0.671 121.064 120.300 0.154 0.000 2.724 229 Y HA 0.197 4.747 4.550 -0.000 0.000 0.354 229 Y C -1.188 174.456 175.900 -0.427 0.000 1.270 229 Y CA -1.326 56.723 58.100 -0.084 0.000 1.902 229 Y CB -0.977 37.395 38.460 -0.148 0.000 1.981 229 Y HN 0.046 nan 8.280 nan 0.000 0.428 230 W N 2.866 124.206 121.300 0.066 0.000 3.031 230 W HA 0.358 5.018 4.660 -0.000 0.000 0.337 230 W C -1.726 174.654 176.519 -0.233 0.000 1.187 230 W CA -2.210 55.020 57.345 -0.192 0.000 1.166 230 W CB 0.841 30.257 29.460 -0.072 0.000 1.437 230 W HN 0.014 nan 8.180 nan 0.000 0.551 231 P HA -0.247 nan 4.420 nan 0.000 0.220 231 P C 1.278 178.625 177.300 0.079 0.000 1.144 231 P CA 1.738 64.740 63.100 -0.163 0.000 0.800 231 P CB 0.106 31.512 31.700 -0.490 0.000 0.772 232 H N -1.986 117.098 119.070 0.023 0.000 2.390 232 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 232 H C 1.187 176.388 175.328 -0.212 0.000 1.106 232 H CA 1.484 57.408 56.048 -0.207 0.000 1.297 232 H CB -0.818 28.443 29.762 -0.835 0.000 1.375 232 H HN 0.355 nan 8.280 nan 0.000 0.509 233 Y N -1.054 119.455 120.300 0.348 0.000 2.444 233 Y HA 0.304 4.854 4.550 -0.000 0.000 0.252 233 Y C 0.915 176.885 175.900 0.118 0.000 1.091 233 Y CA 0.186 58.406 58.100 0.199 0.000 1.276 233 Y CB 0.999 39.608 38.460 0.249 0.000 1.170 233 Y HN -0.016 nan 8.280 nan 0.000 0.517 234 T N 1.076 115.773 114.554 0.238 0.000 2.886 234 T HA 0.313 4.663 4.350 -0.000 0.000 0.330 234 T C -3.192 171.535 174.700 0.046 0.000 1.488 234 T CA -1.792 60.394 62.100 0.143 0.000 1.054 234 T CB 1.502 70.481 68.868 0.186 0.000 1.348 234 T HN -0.314 nan 8.240 nan 0.000 0.489 235 P HA 0.258 nan 4.420 nan 0.000 0.268 235 P C -0.394 176.845 177.300 -0.102 0.000 1.205 235 P CA -0.431 62.653 63.100 -0.026 0.000 0.771 235 P CB 0.306 32.016 31.700 0.016 0.000 0.858 236 I N 3.897 124.342 120.570 -0.208 0.000 2.260 236 I HA 0.122 4.292 4.170 -0.000 0.000 0.297 236 I C 1.561 177.603 176.117 -0.126 0.000 1.143 236 I CA 0.029 61.134 61.300 -0.325 0.000 1.271 236 I CB -0.380 37.375 38.000 -0.407 0.000 1.461 236 I HN 0.316 nan 8.210 nan 0.000 0.530 237 K N 5.259 125.590 120.400 -0.114 0.000 2.400 237 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 237 K C -0.553 176.132 176.600 0.141 0.000 1.033 237 K CA 0.716 57.013 56.287 0.016 0.000 1.021 237 K CB 0.275 32.824 32.500 0.080 0.000 0.808 237 K HN 0.607 nan 8.250 nan 0.000 0.505 238 Y N -1.988 118.441 120.300 0.215 0.000 2.641 238 Y HA 0.320 4.870 4.550 -0.000 0.000 0.333 238 Y C -1.116 174.893 175.900 0.182 0.000 1.174 238 Y CA -1.802 56.392 58.100 0.157 0.000 1.057 238 Y CB 0.651 39.182 38.460 0.119 0.000 1.322 238 Y HN -0.356 nan 8.280 nan 0.000 0.457 239 K N 2.150 122.734 120.400 0.308 0.000 2.310 239 K HA 0.690 5.010 4.320 -0.000 0.000 0.290 239 K C -0.099 176.668 176.600 0.279 0.000 1.077 239 K CA -0.132 56.288 56.287 0.220 0.000 0.922 239 K CB 0.438 33.008 32.500 0.117 0.000 1.057 239 K HN 0.925 nan 8.250 nan 0.000 0.479 240 A N 4.174 127.172 122.820 0.296 0.000 2.520 240 A HA 0.033 4.353 4.320 -0.000 0.000 0.245 240 A C -0.359 177.248 177.584 0.039 0.000 1.072 240 A CA 0.200 52.344 52.037 0.178 0.000 0.761 240 A CB 0.183 19.237 19.000 0.090 0.000 1.004 240 A HN 0.814 nan 8.150 nan 0.000 0.499 241 D N 2.011 122.382 120.400 -0.048 0.000 2.323 241 D HA 0.364 5.003 4.640 -0.000 0.000 0.242 241 D C -0.736 175.469 176.300 -0.159 0.000 1.347 241 D CA -0.159 53.794 54.000 -0.078 0.000 0.988 241 D CB 0.471 41.241 40.800 -0.049 0.000 1.314 241 D HN 0.516 nan 8.370 nan 0.000 0.564 242 E N 1.764 121.856 120.200 -0.181 0.000 2.456 242 E HA 0.230 4.580 4.350 -0.000 0.000 0.276 242 E C 0.201 176.746 176.600 -0.092 0.000 0.981 242 E CA -0.537 55.726 56.400 -0.227 0.000 0.814 242 E CB 1.146 30.521 29.700 -0.543 0.000 1.382 242 E HN 0.124 nan 8.360 nan 0.000 0.459 243 D N 0.161 120.539 120.400 -0.037 0.000 2.144 243 D HA 0.051 4.691 4.640 -0.000 0.000 0.200 243 D C 0.372 176.696 176.300 0.040 0.000 0.978 243 D CA 1.315 55.323 54.000 0.014 0.000 0.833 243 D CB 0.393 41.212 40.800 0.031 0.000 0.961 243 D HN 0.273 nan 8.370 nan 0.000 0.470 244 I N 0.857 121.459 120.570 0.054 0.000 2.500 244 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 244 I C -1.009 175.146 176.117 0.064 0.000 1.063 244 I CA -0.454 60.887 61.300 0.069 0.000 1.062 244 I CB 2.231 40.269 38.000 0.063 0.000 1.223 244 I HN -0.316 nan 8.210 nan 0.000 0.435 245 L N 6.829 128.078 121.223 0.044 0.000 2.362 245 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 245 L C -0.853 175.964 176.870 -0.088 0.000 0.998 245 L CA -0.654 54.162 54.840 -0.039 0.000 0.820 245 L CB 2.157 44.230 42.059 0.024 0.000 1.270 245 L HN 0.414 nan 8.230 nan 0.000 0.415 246 L N 3.194 124.230 121.223 -0.311 0.000 2.322 246 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 246 L C -1.062 175.386 176.870 -0.703 0.000 1.014 246 L CA -0.276 54.377 54.840 -0.312 0.000 0.815 246 L CB 1.633 43.593 42.059 -0.166 0.000 1.247 246 L HN 0.376 nan 8.230 nan 0.000 0.421 247 F N 0.249 119.944 119.950 -0.425 0.000 2.613 247 F HA 0.666 5.193 4.527 -0.000 0.000 0.314 247 F C 0.178 175.464 175.800 -0.857 0.000 1.075 247 F CA -0.629 57.028 58.000 -0.571 0.000 0.945 247 F CB 2.508 41.124 39.000 -0.639 0.000 1.310 247 F HN 0.234 nan 8.300 nan 0.000 0.467 248 T N 1.418 115.765 114.554 -0.345 0.000 2.900 248 T HA 0.316 4.666 4.350 -0.000 0.000 0.303 248 T C 0.649 175.345 174.700 -0.005 0.000 1.142 248 T CA -0.656 61.289 62.100 -0.258 0.000 1.007 248 T CB 1.215 70.022 68.868 -0.100 0.000 1.156 248 T HN 0.514 nan 8.240 nan 0.000 0.490 249 M N 1.833 121.540 119.600 0.179 0.000 2.213 249 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 249 M C 2.371 178.781 176.300 0.183 0.000 1.062 249 M CA 1.317 56.788 55.300 0.285 0.000 1.105 249 M CB -1.629 31.170 32.600 0.331 0.000 1.385 249 M HN 0.636 nan 8.290 nan 0.000 0.417 250 S N 0.723 116.498 115.700 0.126 0.000 2.359 250 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 250 S C 1.896 176.560 174.600 0.107 0.000 1.039 250 S CA 1.274 59.529 58.200 0.092 0.000 1.042 250 S CB -0.118 63.115 63.200 0.055 0.000 0.915 250 S HN 0.388 nan 8.310 nan 0.000 0.439 251 K N -0.200 120.270 120.400 0.116 0.000 2.356 251 K HA 0.252 4.572 4.320 -0.000 0.000 0.195 251 K C 1.547 178.412 176.600 0.442 0.000 1.037 251 K CA 0.213 56.634 56.287 0.223 0.000 1.014 251 K CB -0.270 32.197 32.500 -0.055 0.000 0.815 251 K HN 0.382 nan 8.250 nan 0.000 0.507 252 F N 2.119 122.108 119.950 0.065 0.000 2.164 252 F HA -0.103 4.424 4.527 -0.000 0.000 0.287 252 F C 2.182 177.971 175.800 -0.018 0.000 1.086 252 F CA 1.793 59.679 58.000 -0.189 0.000 1.249 252 F CB -0.510 37.992 39.000 -0.831 0.000 1.059 252 F HN 0.031 nan 8.300 nan 0.000 0.490 253 T N -2.970 111.476 114.554 -0.181 0.000 3.044 253 T HA 0.346 4.696 4.350 -0.000 0.000 0.250 253 T C 1.632 176.307 174.700 -0.042 0.000 1.081 253 T CA 0.594 62.631 62.100 -0.105 0.000 1.040 253 T CB -0.082 68.865 68.868 0.132 0.000 0.962 253 T HN 0.738 nan 8.240 nan 0.000 0.506 254 G N 1.261 110.016 108.800 -0.075 0.000 2.157 254 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 254 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 254 G C -0.041 174.716 174.900 -0.238 0.000 0.979 254 G CA 0.141 45.157 45.100 -0.140 0.000 0.650 254 G HN 0.708 nan 8.290 nan 0.000 0.529 255 H N 1.260 120.294 119.070 -0.059 0.000 2.768 255 H HA 0.477 5.033 4.556 -0.000 0.000 0.219 255 H C 1.839 177.159 175.328 -0.014 0.000 1.898 255 H CA 0.497 56.494 56.048 -0.085 0.000 1.313 255 H CB 0.405 30.065 29.762 -0.170 0.000 1.701 255 H HN 0.261 nan 8.280 nan 0.000 0.534 256 S N 0.451 116.183 115.700 0.053 0.000 2.382 256 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 256 S C 2.507 177.144 174.600 0.061 0.000 1.027 256 S CA 1.157 59.397 58.200 0.066 0.000 0.991 256 S CB -0.150 63.087 63.200 0.060 0.000 0.823 256 S HN 0.806 nan 8.310 nan 0.000 0.469 257 G N 0.844 109.664 108.800 0.033 0.000 2.509 257 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 257 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 257 G C 1.343 176.256 174.900 0.022 0.000 1.124 257 G CA 0.689 45.796 45.100 0.011 0.000 0.776 257 G HN 0.510 nan 8.290 nan 0.000 0.547 258 S N 0.496 116.226 115.700 0.051 0.000 2.453 258 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 258 S C 0.973 175.640 174.600 0.113 0.000 1.005 258 S CA 0.019 58.250 58.200 0.051 0.000 0.949 258 S CB -0.002 63.217 63.200 0.033 0.000 0.774 258 S HN 0.427 nan 8.310 nan 0.000 0.510 259 R N -0.083 120.494 120.500 0.129 0.000 3.146 259 R HA -0.166 4.174 4.340 -0.000 0.000 0.250 259 R C -1.049 175.391 176.300 0.233 0.000 0.912 259 R CA 0.432 56.618 56.100 0.144 0.000 0.633 259 R CB -2.716 27.651 30.300 0.111 0.000 1.180 259 R HN 0.427 nan 8.270 nan 0.000 0.464 260 F N -0.375 119.623 119.950 0.080 0.000 2.659 260 F HA 0.626 5.153 4.527 -0.000 0.000 0.342 260 F C 0.413 176.315 175.800 0.170 0.000 1.168 260 F CA -0.151 57.914 58.000 0.108 0.000 1.003 260 F CB 1.627 40.660 39.000 0.054 0.000 1.267 260 F HN 0.266 nan 8.300 nan 0.000 0.463 261 G N 3.338 111.910 108.800 -0.381 0.000 2.714 261 G HA2 0.642 4.602 3.960 -0.000 0.000 0.292 261 G HA3 0.642 4.602 3.960 -0.000 0.000 0.292 261 G C -2.300 172.516 174.900 -0.141 0.000 1.308 261 G CA -0.801 44.140 45.100 -0.264 0.000 0.964 261 G HN 0.765 nan 8.290 nan 0.000 0.484 262 W N -1.527 119.763 121.300 -0.017 0.000 3.167 262 W HA 0.800 5.460 4.660 -0.000 0.000 0.324 262 W C -0.579 176.078 176.519 0.230 0.000 1.230 262 W CA -1.610 55.830 57.345 0.157 0.000 1.184 262 W CB 1.457 31.087 29.460 0.283 0.000 1.414 262 W HN 0.813 nan 8.180 nan 0.000 0.551 263 A N 3.443 126.522 122.820 0.431 0.000 2.318 263 A HA 0.819 5.139 4.320 -0.000 0.000 0.324 263 A C -1.319 176.491 177.584 0.376 0.000 1.170 263 A CA -0.980 51.241 52.037 0.307 0.000 0.810 263 A CB 0.791 19.914 19.000 0.204 0.000 1.198 263 A HN 0.773 nan 8.150 nan 0.000 0.484 264 L N 3.254 124.673 121.223 0.327 0.000 2.272 264 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 264 L C -0.750 176.220 176.870 0.167 0.000 1.032 264 L CA -0.073 54.916 54.840 0.248 0.000 0.810 264 L CB 0.960 43.147 42.059 0.214 0.000 1.205 264 L HN 0.565 nan 8.230 nan 0.000 0.422 265 I N 3.219 123.887 120.570 0.163 0.000 2.466 265 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 265 I C 0.666 176.889 176.117 0.177 0.000 1.026 265 I CA -0.507 60.891 61.300 0.164 0.000 1.078 265 I CB 2.391 40.518 38.000 0.211 0.000 1.249 265 I HN 0.615 nan 8.210 nan 0.000 0.429 266 K N 1.876 122.352 120.400 0.126 0.000 2.098 266 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 266 K C 0.435 177.135 176.600 0.166 0.000 1.051 266 K CA 0.695 57.056 56.287 0.123 0.000 0.957 266 K CB 0.155 32.688 32.500 0.057 0.000 0.738 266 K HN 0.524 nan 8.250 nan 0.000 0.447 267 D N 1.178 121.644 120.400 0.109 0.000 2.295 267 D HA 0.005 4.645 4.640 -0.000 0.000 0.248 267 D C 0.208 176.524 176.300 0.027 0.000 1.154 267 D CA 0.208 54.248 54.000 0.067 0.000 0.857 267 D CB 1.493 42.318 40.800 0.041 0.000 1.117 267 D HN -0.032 nan 8.370 nan 0.000 0.468 268 E N 1.223 121.407 120.200 -0.026 0.000 2.153 268 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 268 E C 1.878 178.449 176.600 -0.048 0.000 0.988 268 E CA 0.963 57.272 56.400 -0.151 0.000 0.811 268 E CB 0.134 29.758 29.700 -0.127 0.000 0.746 268 E HN 0.343 nan 8.360 nan 0.000 0.466 269 S N -0.296 115.392 115.700 -0.020 0.000 2.368 269 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 269 S C 2.089 176.681 174.600 -0.013 0.000 1.030 269 S CA 1.020 59.209 58.200 -0.018 0.000 0.999 269 S CB -0.198 62.995 63.200 -0.012 0.000 0.844 269 S HN 0.077 nan 8.310 nan 0.000 0.459 270 V N 0.871 120.790 119.914 0.008 0.000 2.343 270 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 270 V C 1.975 178.095 176.094 0.044 0.000 1.051 270 V CA 1.821 64.130 62.300 0.016 0.000 1.036 270 V CB -0.821 31.021 31.823 0.031 0.000 0.654 270 V HN 0.531 nan 8.190 nan 0.000 0.451 271 Y N 2.156 122.399 120.300 -0.096 0.000 2.081 271 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 271 Y C 2.467 178.309 175.900 -0.097 0.000 1.163 271 Y CA 2.201 60.229 58.100 -0.120 0.000 1.135 271 Y CB -0.576 37.691 38.460 -0.321 0.000 0.970 271 Y HN 0.285 nan 8.280 nan 0.000 0.498 272 N N 0.504 119.075 118.700 -0.215 0.000 2.166 272 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 272 N C 1.395 176.806 175.510 -0.164 0.000 1.019 272 N CA 1.382 54.269 53.050 -0.272 0.000 0.856 272 N CB -0.546 37.850 38.487 -0.152 0.000 0.993 272 N HN 0.418 nan 8.380 nan 0.000 0.426 273 N N 0.551 119.196 118.700 -0.092 0.000 2.166 273 N HA -0.100 4.639 4.740 -0.000 0.000 0.186 273 N C 1.646 177.136 175.510 -0.034 0.000 1.019 273 N CA 0.425 53.443 53.050 -0.053 0.000 0.856 273 N CB -0.424 38.037 38.487 -0.044 0.000 0.993 273 N HN 0.188 nan 8.380 nan 0.000 0.426 274 L N 0.895 122.092 121.223 -0.045 0.000 2.109 274 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 274 L C 1.927 178.822 176.870 0.043 0.000 1.086 274 L CA 1.020 55.865 54.840 0.008 0.000 0.760 274 L CB -0.471 41.600 42.059 0.019 0.000 0.910 274 L HN 0.094 nan 8.230 nan 0.000 0.437 275 L N -0.337 120.827 121.223 -0.098 0.000 2.042 275 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 275 L C 2.371 179.240 176.870 -0.001 0.000 1.076 275 L CA 1.526 56.308 54.840 -0.098 0.000 0.749 275 L CB -0.772 41.104 42.059 -0.306 0.000 0.893 275 L HN 0.412 nan 8.230 nan 0.000 0.432 276 N N -0.169 118.524 118.700 -0.013 0.000 2.120 276 N HA -0.276 4.464 4.740 -0.000 0.000 0.188 276 N C 1.858 177.410 175.510 0.070 0.000 1.024 276 N CA 1.463 54.526 53.050 0.021 0.000 0.852 276 N CB -0.332 38.157 38.487 0.003 0.000 1.003 276 N HN 0.353 nan 8.380 nan 0.000 0.424 277 Y N 0.494 120.772 120.300 -0.038 0.000 2.128 277 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 277 Y C 2.137 178.039 175.900 0.004 0.000 1.154 277 Y CA 1.810 59.886 58.100 -0.040 0.000 1.149 277 Y CB -0.228 38.181 38.460 -0.085 0.000 0.976 277 Y HN 0.039 nan 8.280 nan 0.000 0.505 278 M N -0.404 119.248 119.600 0.087 0.000 2.159 278 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 278 M C 2.027 178.336 176.300 0.016 0.000 1.063 278 M CA 1.950 57.270 55.300 0.034 0.000 1.110 278 M CB -1.507 31.207 32.600 0.190 0.000 1.374 278 M HN 0.267 nan 8.290 nan 0.000 0.411 279 T N 0.532 115.142 114.554 0.093 0.000 2.777 279 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 279 T C 1.915 176.617 174.700 0.002 0.000 1.040 279 T CA 0.962 63.142 62.100 0.133 0.000 1.141 279 T CB 0.030 69.007 68.868 0.183 0.000 0.868 279 T HN 0.231 nan 8.240 nan 0.000 0.444 280 K N 1.210 121.575 120.400 -0.058 0.000 2.217 280 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 280 K C 2.020 178.531 176.600 -0.149 0.000 1.051 280 K CA 0.740 56.976 56.287 -0.086 0.000 0.952 280 K CB -0.296 32.158 32.500 -0.075 0.000 0.736 280 K HN 0.462 nan 8.250 nan 0.000 0.453 281 N N -0.022 118.513 118.700 -0.274 0.000 2.333 281 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 281 N C 0.971 176.388 175.510 -0.155 0.000 1.030 281 N CA 1.494 54.368 53.050 -0.294 0.000 0.867 281 N CB 0.573 38.677 38.487 -0.638 0.000 1.027 281 N HN 0.167 nan 8.380 nan 0.000 0.435 282 T N -3.036 111.434 114.554 -0.141 0.000 3.130 282 T HA 0.207 4.557 4.350 -0.000 0.000 0.288 282 T C -0.475 174.141 174.700 -0.140 0.000 0.936 282 T CA -0.278 61.766 62.100 -0.093 0.000 0.897 282 T CB 0.389 69.227 68.868 -0.050 0.000 1.178 282 T HN 0.095 nan 8.240 nan 0.000 0.543 283 E N 1.500 121.597 120.200 -0.171 0.000 2.297 283 E HA -0.148 4.202 4.350 -0.000 0.000 0.228 283 E C 0.920 177.068 176.600 -0.753 0.000 1.213 283 E CA 1.094 57.238 56.400 -0.426 0.000 0.712 283 E CB -2.144 27.297 29.700 -0.430 0.000 1.202 283 E HN 1.384 nan 8.360 nan 0.000 0.376 284 G N -0.600 108.052 108.800 -0.247 0.000 2.615 284 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 284 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 284 G C -0.000 174.935 174.900 0.059 0.000 1.339 284 G CA 0.159 45.254 45.100 -0.009 0.000 0.884 284 G HN 0.870 nan 8.290 nan 0.000 0.559 285 T N -0.713 113.973 114.554 0.220 0.000 2.888 285 T HA 0.718 5.068 4.350 -0.000 0.000 0.284 285 T C -2.679 172.138 174.700 0.195 0.000 1.017 285 T CA -1.346 60.908 62.100 0.256 0.000 1.022 285 T CB 2.138 71.280 68.868 0.457 0.000 1.013 285 T HN 0.529 nan 8.240 nan 0.000 0.465 286 P HA 0.202 nan 4.420 nan 0.000 0.266 286 P C 0.836 178.184 177.300 0.080 0.000 1.195 286 P CA -0.505 62.630 63.100 0.057 0.000 0.768 286 P CB 0.549 32.267 31.700 0.030 0.000 0.838 287 R N 2.554 123.078 120.500 0.041 0.000 2.096 287 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 287 R C 1.641 177.988 176.300 0.079 0.000 1.127 287 R CA 1.507 57.655 56.100 0.081 0.000 0.968 287 R CB -0.768 29.524 30.300 -0.013 0.000 0.861 287 R HN 0.558 nan 8.270 nan 0.000 0.440 288 E N -0.241 119.969 120.200 0.018 0.000 2.097 288 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 288 E C 1.911 178.442 176.600 -0.114 0.000 1.000 288 E CA 2.100 58.464 56.400 -0.059 0.000 0.804 288 E CB -0.347 29.312 29.700 -0.067 0.000 0.740 288 E HN 0.286 nan 8.360 nan 0.000 0.454 289 T N 0.696 115.191 114.554 -0.098 0.000 2.821 289 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 289 T C 1.709 176.188 174.700 -0.370 0.000 1.046 289 T CA 1.090 63.077 62.100 -0.188 0.000 1.139 289 T CB -0.159 68.661 68.868 -0.080 0.000 0.871 289 T HN 0.195 nan 8.240 nan 0.000 0.454 290 Q N 0.218 119.866 119.800 -0.252 0.000 2.119 290 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 290 Q C 2.326 178.196 176.000 -0.217 0.000 0.972 290 Q CA 0.887 56.504 55.803 -0.310 0.000 0.847 290 Q CB -0.327 28.465 28.738 0.090 0.000 0.903 290 Q HN 0.338 nan 8.270 nan 0.000 0.433 291 L N 0.912 122.066 121.223 -0.115 0.000 2.027 291 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 291 L C 2.388 179.121 176.870 -0.228 0.000 1.074 291 L CA 1.821 56.581 54.840 -0.133 0.000 0.745 291 L CB -0.417 41.519 42.059 -0.204 0.000 0.898 291 L HN -0.006 nan 8.230 nan 0.000 0.433 292 R N -1.020 119.315 120.500 -0.275 0.000 2.075 292 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 292 R C 2.197 178.259 176.300 -0.397 0.000 1.126 292 R CA 1.588 57.495 56.100 -0.321 0.000 0.963 292 R CB -0.241 29.864 30.300 -0.325 0.000 0.858 292 R HN 0.444 nan 8.270 nan 0.000 0.435 293 S N 0.900 116.325 115.700 -0.458 0.000 2.399 293 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 293 S C 1.658 176.034 174.600 -0.375 0.000 1.022 293 S CA 1.011 58.911 58.200 -0.499 0.000 0.983 293 S CB -0.273 62.470 63.200 -0.760 0.000 0.803 293 S HN 0.274 nan 8.310 nan 0.000 0.480 294 L N 2.097 123.130 121.223 -0.316 0.000 2.017 294 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 294 L C 2.060 178.830 176.870 -0.167 0.000 1.073 294 L CA 1.816 56.535 54.840 -0.202 0.000 0.745 294 L CB -0.460 41.521 42.059 -0.130 0.000 0.894 294 L HN 0.011 nan 8.230 nan 0.000 0.432 295 K N -0.718 119.571 120.400 -0.185 0.000 2.097 295 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 295 K C 2.104 178.611 176.600 -0.156 0.000 1.049 295 K CA 1.461 57.659 56.287 -0.149 0.000 0.933 295 K CB -0.669 31.735 32.500 -0.160 0.000 0.717 295 K HN 0.304 nan 8.250 nan 0.000 0.442 296 V N 1.840 121.583 119.914 -0.285 0.000 2.270 296 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 296 V C 2.435 178.472 176.094 -0.095 0.000 1.043 296 V CA 1.510 63.593 62.300 -0.361 0.000 1.014 296 V CB -0.394 30.995 31.823 -0.723 0.000 0.645 296 V HN 0.198 nan 8.190 nan 0.000 0.447 297 L N -0.734 120.420 121.223 -0.115 0.000 2.156 297 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 297 L C 2.553 179.420 176.870 -0.005 0.000 1.095 297 L CA 1.300 56.123 54.840 -0.029 0.000 0.770 297 L CB -0.575 41.434 42.059 -0.084 0.000 0.914 297 L HN 0.301 nan 8.230 nan 0.000 0.439 298 K N 0.077 120.460 120.400 -0.028 0.000 2.057 298 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 298 K C 2.019 178.643 176.600 0.040 0.000 1.049 298 K CA 1.557 57.842 56.287 -0.005 0.000 0.931 298 K CB -0.022 32.468 32.500 -0.016 0.000 0.714 298 K HN 0.120 nan 8.250 nan 0.000 0.440 299 E N 1.015 121.261 120.200 0.076 0.000 2.051 299 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 299 E C 1.797 178.472 176.600 0.126 0.000 0.991 299 E CA 1.188 57.667 56.400 0.132 0.000 0.799 299 E CB -0.146 29.691 29.700 0.228 0.000 0.748 299 E HN -0.005 nan 8.360 nan 0.000 0.449 300 V N -0.011 119.990 119.914 0.145 0.000 2.287 300 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 300 V C 2.432 178.577 176.094 0.085 0.000 1.053 300 V CA 1.754 64.110 62.300 0.093 0.000 1.027 300 V CB -0.552 31.329 31.823 0.098 0.000 0.646 300 V HN 0.212 nan 8.190 nan 0.000 0.447 301 V N 0.158 120.115 119.914 0.072 0.000 2.358 301 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 301 V C 2.707 178.837 176.094 0.059 0.000 1.047 301 V CA 1.901 64.234 62.300 0.056 0.000 1.035 301 V CB -1.139 30.696 31.823 0.021 0.000 0.658 301 V HN 0.559 nan 8.190 nan 0.000 0.452 302 A N -0.424 122.430 122.820 0.057 0.000 1.940 302 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 302 A C 2.214 179.841 177.584 0.071 0.000 1.176 302 A CA 2.021 54.092 52.037 0.057 0.000 0.631 302 A CB -0.444 18.590 19.000 0.056 0.000 0.814 302 A HN 0.416 nan 8.150 nan 0.000 0.446 303 M N -0.552 119.102 119.600 0.089 0.000 2.229 303 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 303 M C 2.166 178.533 176.300 0.112 0.000 1.063 303 M CA 1.085 56.449 55.300 0.108 0.000 1.114 303 M CB -1.191 31.487 32.600 0.131 0.000 1.387 303 M HN 0.256 nan 8.290 nan 0.000 0.420 304 V N 0.413 120.396 119.914 0.115 0.000 2.307 304 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 304 V C 2.287 178.433 176.094 0.087 0.000 1.045 304 V CA 1.612 63.995 62.300 0.140 0.000 1.024 304 V CB -0.695 31.233 31.823 0.174 0.000 0.651 304 V HN 0.440 nan 8.190 nan 0.000 0.449 305 K N 0.311 120.751 120.400 0.067 0.000 2.148 305 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 305 K C 2.056 178.677 176.600 0.036 0.000 1.050 305 K CA 1.916 58.229 56.287 0.043 0.000 0.942 305 K CB -0.226 32.295 32.500 0.036 0.000 0.724 305 K HN 0.718 nan 8.250 nan 0.000 0.446 306 T N -3.377 111.204 114.554 0.045 0.000 2.969 306 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 306 T C 1.160 175.886 174.700 0.043 0.000 1.021 306 T CA -0.261 61.862 62.100 0.038 0.000 1.003 306 T CB 0.420 69.309 68.868 0.035 0.000 1.040 306 T HN 0.005 nan 8.240 nan 0.000 0.492 307 Q N 0.493 120.330 119.800 0.062 0.000 2.063 307 Q HA 0.319 4.659 4.340 -0.000 0.000 0.245 307 Q C -0.456 175.601 176.000 0.096 0.000 0.828 307 Q CA -0.344 55.502 55.803 0.072 0.000 1.089 307 Q CB 1.128 29.914 28.738 0.079 0.000 1.232 307 Q HN 0.391 nan 8.270 nan 0.000 0.445 308 K N 0.236 120.686 120.400 0.083 0.000 2.485 308 K HA 0.091 4.411 4.320 -0.000 0.000 0.277 308 K C 1.018 177.681 176.600 0.106 0.000 0.990 308 K CA 1.567 57.911 56.287 0.096 0.000 0.994 308 K CB 0.122 32.624 32.500 0.004 0.000 0.906 308 K HN 0.402 nan 8.250 nan 0.000 0.488 309 G N 2.131 111.044 108.800 0.189 0.000 2.184 309 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 309 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 309 G C 0.180 175.173 174.900 0.154 0.000 0.975 309 G CA 0.809 46.027 45.100 0.197 0.000 0.642 309 G HN 0.885 nan 8.290 nan 0.000 0.536 310 T N -2.951 111.695 114.554 0.152 0.000 2.936 310 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 310 T C 1.606 176.420 174.700 0.189 0.000 1.003 310 T CA -0.214 61.967 62.100 0.134 0.000 1.005 310 T CB 1.147 70.076 68.868 0.101 0.000 1.097 310 T HN -0.073 nan 8.240 nan 0.000 0.532 311 M N 0.432 120.141 119.600 0.183 0.000 2.632 311 M HA 0.052 4.532 4.480 -0.000 0.000 0.256 311 M C 1.890 178.394 176.300 0.340 0.000 1.080 311 M CA 0.742 56.212 55.300 0.283 0.000 1.084 311 M CB -1.066 31.682 32.600 0.246 0.000 1.439 311 M HN 0.573 nan 8.290 nan 0.000 0.509 312 R N 0.340 120.980 120.500 0.234 0.000 2.236 312 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 312 R C 0.186 176.688 176.300 0.337 0.000 1.036 312 R CA 0.333 56.585 56.100 0.253 0.000 1.001 312 R CB -0.749 29.627 30.300 0.127 0.000 0.896 312 R HN 0.326 nan 8.270 nan 0.000 0.464 313 D N 1.003 121.569 120.400 0.277 0.000 2.325 313 D HA -0.017 4.623 4.640 -0.000 0.000 0.251 313 D C 1.215 177.594 176.300 0.131 0.000 1.196 313 D CA -0.271 53.856 54.000 0.211 0.000 0.866 313 D CB 0.932 41.874 40.800 0.237 0.000 1.101 313 D HN -0.179 nan 8.370 nan 0.000 0.476 314 L N 5.151 126.265 121.223 -0.182 0.000 2.051 314 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 314 L C 1.452 178.210 176.870 -0.186 0.000 1.076 314 L CA 1.822 56.233 54.840 -0.715 0.000 0.758 314 L CB -0.699 40.778 42.059 -0.970 0.000 0.890 314 L HN 0.486 nan 8.230 nan 0.000 0.433 315 N N -1.223 117.436 118.700 -0.068 0.000 2.166 315 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 315 N C 1.655 177.364 175.510 0.332 0.000 1.019 315 N CA 1.930 54.962 53.050 -0.030 0.000 0.856 315 N CB -0.432 37.869 38.487 -0.311 0.000 0.993 315 N HN 0.451 nan 8.380 nan 0.000 0.426 316 T N 1.092 115.906 114.554 0.433 0.000 2.770 316 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 316 T C 1.655 176.590 174.700 0.391 0.000 1.039 316 T CA 0.436 62.852 62.100 0.527 0.000 1.142 316 T CB -0.447 68.681 68.868 0.435 0.000 0.868 316 T HN 0.149 nan 8.240 nan 0.000 0.435 317 F N 2.126 122.173 119.950 0.161 0.000 2.065 317 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 317 F C 2.390 178.242 175.800 0.086 0.000 1.112 317 F CA 1.721 59.772 58.000 0.085 0.000 1.212 317 F CB -0.802 38.210 39.000 0.020 0.000 0.975 317 F HN 0.186 nan 8.300 nan 0.000 0.476 318 G N -0.771 108.271 108.800 0.404 0.000 2.402 318 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 318 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 318 G C 1.602 176.690 174.900 0.313 0.000 1.162 318 G CA 0.717 46.059 45.100 0.405 0.000 0.777 318 G HN 0.477 nan 8.290 nan 0.000 0.539 319 F N 1.884 121.979 119.950 0.242 0.000 2.095 319 F HA -0.018 4.509 4.527 0.000 0.000 0.298 319 F C 2.544 178.339 175.800 -0.009 0.000 1.104 319 F CA 1.775 59.846 58.000 0.118 0.000 1.232 319 F CB -0.041 39.077 39.000 0.197 0.000 0.987 319 F HN -0.059 nan 8.300 nan 0.000 0.475 320 K N 0.371 120.592 120.400 -0.297 0.000 2.057 320 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 320 K C 2.049 178.382 176.600 -0.444 0.000 1.049 320 K CA 1.120 57.117 56.287 -0.483 0.000 0.931 320 K CB -0.331 32.031 32.500 -0.229 0.000 0.714 320 K HN 0.263 nan 8.250 nan 0.000 0.440 321 K N 1.074 121.250 120.400 -0.373 0.000 2.025 321 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 321 K C 2.308 178.712 176.600 -0.328 0.000 1.049 321 K CA 0.866 56.952 56.287 -0.335 0.000 0.933 321 K CB -0.433 31.905 32.500 -0.270 0.000 0.714 321 K HN 0.155 nan 8.250 nan 0.000 0.438 322 L N 0.510 121.538 121.223 -0.325 0.000 2.109 322 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 322 L C 2.619 179.318 176.870 -0.286 0.000 1.086 322 L CA 0.782 55.405 54.840 -0.362 0.000 0.760 322 L CB -0.360 41.487 42.059 -0.353 0.000 0.910 322 L HN 0.087 nan 8.230 nan 0.000 0.437 323 R N 1.055 121.320 120.500 -0.390 0.000 2.091 323 R HA -0.202 4.137 4.340 -0.000 0.000 0.238 323 R C 1.988 178.175 176.300 -0.188 0.000 1.136 323 R CA 1.744 57.644 56.100 -0.333 0.000 0.959 323 R CB -0.401 29.443 30.300 -0.760 0.000 0.856 323 R HN 0.372 nan 8.270 nan 0.000 0.437 324 E N -0.389 119.656 120.200 -0.258 0.000 2.110 324 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 324 E C 2.190 178.681 176.600 -0.182 0.000 0.988 324 E CA 1.325 57.611 56.400 -0.190 0.000 0.804 324 E CB -0.090 29.485 29.700 -0.209 0.000 0.745 324 E HN 0.345 nan 8.360 nan 0.000 0.458 325 R N 0.110 120.422 120.500 -0.312 0.000 2.081 325 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 325 R C 2.228 178.498 176.300 -0.049 0.000 1.131 325 R CA 1.295 57.101 56.100 -0.491 0.000 0.960 325 R CB -0.365 29.422 30.300 -0.856 0.000 0.856 325 R HN 0.420 nan 8.270 nan 0.000 0.436 326 W N 1.170 122.355 121.300 -0.192 0.000 2.355 326 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 326 W C 1.662 178.121 176.519 -0.099 0.000 1.206 326 W CA 1.232 58.505 57.345 -0.119 0.000 1.284 326 W CB -0.082 29.310 29.460 -0.114 0.000 1.145 326 W HN -0.118 nan 8.180 nan 0.000 0.502 327 V N 1.752 121.640 119.914 -0.044 0.000 2.282 327 V HA -0.397 3.723 4.120 -0.000 0.000 0.249 327 V C 2.047 178.054 176.094 -0.145 0.000 1.057 327 V CA 2.506 64.730 62.300 -0.127 0.000 1.032 327 V CB -1.165 30.631 31.823 -0.045 0.000 0.645 327 V HN 0.177 nan 8.190 nan 0.000 0.447 328 N N -0.378 118.296 118.700 -0.043 0.000 2.142 328 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 328 N C 1.714 177.213 175.510 -0.019 0.000 1.023 328 N CA 1.434 54.500 53.050 0.028 0.000 0.852 328 N CB -0.299 38.307 38.487 0.197 0.000 0.998 328 N HN 0.507 nan 8.380 nan 0.000 0.424 329 I N 0.567 121.129 120.570 -0.014 0.000 2.353 329 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 329 I C 1.840 177.746 176.117 -0.351 0.000 1.119 329 I CA 1.192 62.422 61.300 -0.117 0.000 1.417 329 I CB -0.303 37.698 38.000 0.002 0.000 1.078 329 I HN 0.267 nan 8.210 nan 0.000 0.421 330 T N -0.804 113.343 114.554 -0.678 0.000 2.788 330 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 330 T C 1.963 176.476 174.700 -0.311 0.000 1.044 330 T CA 0.936 62.516 62.100 -0.867 0.000 1.139 330 T CB -0.689 67.393 68.868 -1.311 0.000 0.867 330 T HN 0.360 nan 8.240 nan 0.000 0.454 331 A N 1.422 124.110 122.820 -0.221 0.000 1.933 331 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 331 A C 2.315 179.868 177.584 -0.050 0.000 1.175 331 A CA 1.565 53.548 52.037 -0.091 0.000 0.628 331 A CB -0.845 18.112 19.000 -0.072 0.000 0.814 331 A HN 0.467 nan 8.150 nan 0.000 0.444 332 L N -0.342 120.840 121.223 -0.068 0.000 2.044 332 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 332 L C 2.222 179.095 176.870 0.005 0.000 1.075 332 L CA 1.590 56.406 54.840 -0.039 0.000 0.747 332 L CB -0.609 41.412 42.059 -0.063 0.000 0.903 332 L HN 0.376 nan 8.230 nan 0.000 0.435 333 L N -0.420 120.816 121.223 0.021 0.000 2.191 333 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 333 L C 1.892 178.853 176.870 0.152 0.000 1.103 333 L CA 0.943 55.864 54.840 0.135 0.000 0.769 333 L CB -0.770 41.429 42.059 0.233 0.000 0.908 333 L HN 0.278 nan 8.230 nan 0.000 0.438 334 D N -0.207 120.273 120.400 0.133 0.000 2.310 334 D HA -0.162 4.478 4.640 -0.000 0.000 0.212 334 D C 2.044 178.375 176.300 0.051 0.000 0.965 334 D CA 0.846 54.907 54.000 0.101 0.000 0.879 334 D CB -0.025 40.828 40.800 0.088 0.000 0.921 334 D HN 0.444 nan 8.370 nan 0.000 0.510 335 Q N -0.237 119.586 119.800 0.039 0.000 2.472 335 Q HA 0.039 4.379 4.340 -0.000 0.000 0.208 335 Q C 0.499 176.511 176.000 0.021 0.000 0.958 335 Q CA 0.218 56.034 55.803 0.022 0.000 0.932 335 Q CB 0.342 29.086 28.738 0.010 0.000 1.007 335 Q HN 0.178 nan 8.270 nan 0.000 0.508 336 S N -0.740 114.973 115.700 0.021 0.000 2.656 336 S HA 0.163 4.633 4.470 -0.000 0.000 0.273 336 S C -0.631 173.963 174.600 -0.009 0.000 1.168 336 S CA -0.653 57.554 58.200 0.011 0.000 0.817 336 S CB 1.189 64.385 63.200 -0.007 0.000 1.146 336 S HN 0.110 nan 8.310 nan 0.000 0.475 337 D N -0.276 120.132 120.400 0.013 0.000 2.328 337 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 337 D C 1.277 177.506 176.300 -0.118 0.000 1.072 337 D CA -0.180 53.827 54.000 0.011 0.000 0.850 337 D CB -0.178 40.680 40.800 0.098 0.000 0.922 337 D HN 0.541 nan 8.370 nan 0.000 0.516 338 R N -0.672 119.571 120.500 -0.428 0.000 2.073 338 R HA 0.070 4.410 4.340 -0.000 0.000 0.229 338 R C -0.263 175.320 176.300 -1.195 0.000 1.120 338 R CA 0.792 56.109 56.100 -1.304 0.000 0.967 338 R CB 0.118 29.260 30.300 -1.931 0.000 0.862 338 R HN 0.068 nan 8.270 nan 0.000 0.436 339 F N -0.382 119.403 119.950 -0.275 0.000 2.563 339 F HA 0.367 4.894 4.527 -0.000 0.000 0.316 339 F C -0.159 175.580 175.800 -0.102 0.000 1.076 339 F CA -1.056 56.846 58.000 -0.163 0.000 0.921 339 F CB 2.060 41.019 39.000 -0.068 0.000 1.209 339 F HN -0.095 nan 8.300 nan 0.000 0.462 340 S N 1.137 116.879 115.700 0.069 0.000 2.566 340 S HA 0.836 5.306 4.470 -0.000 0.000 0.298 340 S C -1.278 173.341 174.600 0.031 0.000 1.083 340 S CA -0.666 57.502 58.200 -0.055 0.000 0.978 340 S CB 1.669 64.793 63.200 -0.126 0.000 1.073 340 S HN 0.611 nan 8.310 nan 0.000 0.491 341 Y N -0.519 119.839 120.300 0.096 0.000 2.650 341 Y HA 0.634 5.184 4.550 -0.000 0.000 0.331 341 Y C 0.166 176.225 175.900 0.264 0.000 1.082 341 Y CA -1.469 56.739 58.100 0.178 0.000 1.171 341 Y CB 0.433 38.993 38.460 0.168 0.000 1.326 341 Y HN 0.751 nan 8.280 nan 0.000 0.513 342 Q N 0.630 120.800 119.800 0.617 0.000 2.392 342 Q HA 0.125 4.465 4.340 -0.000 0.000 0.262 342 Q C -1.176 175.099 176.000 0.457 0.000 1.003 342 Q CA 0.014 56.111 55.803 0.490 0.000 0.888 342 Q CB 0.885 29.916 28.738 0.488 0.000 1.260 342 Q HN 0.861 nan 8.270 nan 0.000 0.435 343 E N 2.691 123.067 120.200 0.293 0.000 2.152 343 E HA 0.378 4.728 4.350 -0.000 0.000 0.285 343 E C -0.635 176.105 176.600 0.234 0.000 1.043 343 E CA -0.172 56.376 56.400 0.248 0.000 0.839 343 E CB 0.819 30.615 29.700 0.160 0.000 1.069 343 E HN 0.430 nan 8.360 nan 0.000 0.399 344 L N 4.287 125.667 121.223 0.263 0.000 2.341 344 L HA 0.490 4.829 4.340 -0.000 0.000 0.267 344 L C -2.276 174.700 176.870 0.176 0.000 1.009 344 L CA -2.630 52.323 54.840 0.188 0.000 0.819 344 L CB 1.527 43.679 42.059 0.155 0.000 1.323 344 L HN 0.312 nan 8.230 nan 0.000 0.425 345 P HA 0.068 nan 4.420 nan 0.000 0.267 345 P C -0.287 177.100 177.300 0.144 0.000 1.205 345 P CA -0.293 62.886 63.100 0.131 0.000 0.765 345 P CB 0.597 32.365 31.700 0.114 0.000 0.828 346 Q N 0.505 120.393 119.800 0.147 0.000 2.389 346 Q HA 0.065 4.405 4.340 -0.000 0.000 0.204 346 Q C 0.278 176.360 176.000 0.135 0.000 0.944 346 Q CA 0.941 56.839 55.803 0.158 0.000 0.908 346 Q CB 0.310 29.141 28.738 0.154 0.000 1.002 346 Q HN 0.404 nan 8.270 nan 0.000 0.493 347 S N 0.257 116.028 115.700 0.119 0.000 2.689 347 S HA 0.349 4.819 4.470 -0.000 0.000 0.274 347 S C -1.556 173.111 174.600 0.111 0.000 1.176 347 S CA -0.508 57.757 58.200 0.108 0.000 1.014 347 S CB 0.825 64.085 63.200 0.100 0.000 1.071 347 S HN 0.070 nan 8.310 nan 0.000 0.478 348 E N 2.355 122.620 120.200 0.109 0.000 2.367 348 E HA 0.250 4.600 4.350 -0.000 0.000 0.273 348 E C -1.787 174.895 176.600 0.136 0.000 0.903 348 E CA -0.874 55.604 56.400 0.129 0.000 0.764 348 E CB 1.899 31.670 29.700 0.117 0.000 1.252 348 E HN 0.622 nan 8.360 nan 0.000 0.446 349 Y N 1.308 121.643 120.300 0.059 0.000 2.377 349 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 349 Y C -0.517 175.414 175.900 0.052 0.000 1.108 349 Y CA -0.388 57.744 58.100 0.053 0.000 1.308 349 Y CB 0.677 39.167 38.460 0.050 0.000 1.216 349 Y HN 0.502 nan 8.280 nan 0.000 0.518 350 C N 8.191 127.197 119.300 -0.490 0.000 2.303 350 C HA 0.338 4.798 4.460 -0.000 0.000 0.326 350 C C 0.986 175.710 174.990 -0.443 0.000 1.285 350 C CA -0.835 58.000 59.018 -0.305 0.000 1.675 350 C CB -0.287 27.371 27.740 -0.136 0.000 2.289 350 C HN 0.999 nan 8.230 nan 0.000 0.512 351 N N 2.289 120.909 118.700 -0.134 0.000 2.459 351 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 351 N C 1.025 176.492 175.510 -0.071 0.000 1.046 351 N CA 1.066 54.110 53.050 -0.010 0.000 0.904 351 N CB -0.079 38.465 38.487 0.095 0.000 0.964 351 N HN 0.926 nan 8.380 nan 0.000 0.444 352 Y N 0.600 120.736 120.300 -0.275 0.000 2.153 352 Y HA -0.038 4.512 4.550 -0.000 0.000 0.289 352 Y C 1.665 177.355 175.900 -0.349 0.000 1.119 352 Y CA 1.307 59.188 58.100 -0.364 0.000 1.116 352 Y CB -0.495 37.617 38.460 -0.579 0.000 1.004 352 Y HN -0.191 nan 8.280 nan 0.000 0.501 353 F N 0.308 120.142 119.950 -0.193 0.000 2.502 353 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 353 F C 1.046 176.671 175.800 -0.291 0.000 1.111 353 F CA 1.093 58.924 58.000 -0.281 0.000 1.445 353 F CB -0.433 38.427 39.000 -0.233 0.000 1.081 353 F HN -0.101 nan 8.300 nan 0.000 0.558 354 R N 0.522 120.901 120.500 -0.203 0.000 3.423 354 R HA -0.190 4.150 4.340 -0.000 0.000 0.271 354 R C -0.439 175.756 176.300 -0.175 0.000 1.093 354 R CA 0.272 56.274 56.100 -0.164 0.000 0.730 354 R CB -1.531 28.762 30.300 -0.013 0.000 1.190 354 R HN 0.393 nan 8.270 nan 0.000 0.437 355 R N -0.670 119.535 120.500 -0.493 0.000 2.664 355 R HA 0.358 4.698 4.340 -0.000 0.000 0.266 355 R C -0.581 175.561 176.300 -0.264 0.000 1.046 355 R CA -0.971 55.010 56.100 -0.200 0.000 0.885 355 R CB 0.825 31.059 30.300 -0.111 0.000 1.254 355 R HN 0.001 nan 8.270 nan 0.000 0.465 356 M N 3.063 122.659 119.600 -0.008 0.000 2.238 356 M HA 0.262 4.741 4.480 -0.000 0.000 0.347 356 M C 0.056 176.338 176.300 -0.029 0.000 1.173 356 M CA 0.539 55.860 55.300 0.034 0.000 1.147 356 M CB 0.414 33.079 32.600 0.109 0.000 1.547 356 M HN 0.578 nan 8.290 nan 0.000 0.455 357 R N 2.698 123.186 120.500 -0.019 0.000 2.774 357 R HA 0.829 5.169 4.340 -0.000 0.000 0.272 357 R C -3.068 173.273 176.300 0.069 0.000 1.000 357 R CA -1.559 54.522 56.100 -0.031 0.000 0.906 357 R CB 1.342 31.522 30.300 -0.199 0.000 1.227 357 R HN 0.307 nan 8.270 nan 0.000 0.468 358 P HA 0.381 nan 4.420 nan 0.000 0.283 358 P C -2.637 174.798 177.300 0.225 0.000 1.278 358 P CA -2.098 61.116 63.100 0.189 0.000 0.834 358 P CB 0.672 32.496 31.700 0.206 0.000 1.150 359 P HA 0.095 nan 4.420 nan 0.000 0.272 359 P C -0.266 177.006 177.300 -0.047 0.000 1.230 359 P CA 0.044 63.166 63.100 0.036 0.000 0.788 359 P CB 0.251 31.912 31.700 -0.065 0.000 0.949 360 S N -0.712 114.897 115.700 -0.151 0.000 2.680 360 S HA 0.297 4.767 4.470 -0.000 0.000 0.153 360 S C -2.667 171.812 174.600 -0.201 0.000 1.224 360 S CA -1.110 56.991 58.200 -0.165 0.000 1.197 360 S CB 0.108 63.328 63.200 0.034 0.000 1.634 360 S HN 0.256 nan 8.310 nan 0.000 0.422 361 P HA 0.202 nan 4.420 nan 0.000 0.272 361 P C 0.893 178.064 177.300 -0.216 0.000 1.230 361 P CA -0.148 62.747 63.100 -0.341 0.000 0.788 361 P CB 1.359 32.687 31.700 -0.619 0.000 0.949 362 S N 0.878 116.435 115.700 -0.238 0.000 2.423 362 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 362 S C 0.056 174.192 174.600 -0.774 0.000 1.014 362 S CA 1.034 58.923 58.200 -0.519 0.000 0.965 362 S CB -0.571 62.055 63.200 -0.956 0.000 0.785 362 S HN 0.429 nan 8.310 nan 0.000 0.495 363 Y N -0.371 119.884 120.300 -0.074 0.000 2.512 363 Y HA 0.675 5.225 4.550 -0.000 0.000 0.348 363 Y C -0.047 175.945 175.900 0.154 0.000 0.990 363 Y CA -1.352 56.769 58.100 0.034 0.000 1.033 363 Y CB 1.444 39.896 38.460 -0.014 0.000 1.259 363 Y HN 0.015 nan 8.280 nan 0.000 0.461 364 A N 2.836 125.921 122.820 0.442 0.000 2.302 364 A HA 0.226 4.546 4.320 -0.000 0.000 0.295 364 A C -1.087 176.757 177.584 0.433 0.000 1.235 364 A CA -0.493 51.849 52.037 0.508 0.000 0.876 364 A CB 0.025 19.246 19.000 0.368 0.000 1.133 364 A HN 0.870 nan 8.150 nan 0.000 0.533 365 W N 5.531 126.961 121.300 0.217 0.000 2.317 365 W HA 0.497 5.157 4.660 -0.000 0.000 0.327 365 W C -1.731 174.906 176.519 0.198 0.000 1.036 365 W CA -0.454 56.957 57.345 0.111 0.000 1.419 365 W CB 0.982 30.478 29.460 0.060 0.000 1.253 365 W HN 0.399 nan 8.180 nan 0.000 0.392 366 V N 6.638 126.485 119.914 -0.112 0.000 2.435 366 V HA 0.275 4.395 4.120 -0.000 0.000 0.290 366 V C 0.023 175.901 176.094 -0.360 0.000 1.030 366 V CA -0.777 61.445 62.300 -0.131 0.000 0.881 366 V CB 1.778 33.519 31.823 -0.137 0.000 0.983 366 V HN 0.347 nan 8.190 nan 0.000 0.445 367 K N 3.230 123.436 120.400 -0.325 0.000 2.235 367 K HA 0.421 4.741 4.320 -0.000 0.000 0.266 367 K C -0.855 175.630 176.600 -0.191 0.000 0.980 367 K CA -0.539 55.400 56.287 -0.579 0.000 0.849 367 K CB 1.049 33.103 32.500 -0.742 0.000 1.098 367 K HN 0.759 nan 8.250 nan 0.000 0.445 368 c N 4.574 123.091 118.600 -0.138 0.000 2.619 368 c HA 0.094 4.664 4.570 -0.000 0.000 0.389 368 c C 1.419 175.428 174.090 -0.135 0.000 1.314 368 c CA -0.470 55.848 56.329 -0.017 0.000 1.678 368 c CB -0.561 41.984 42.510 0.059 0.000 2.398 368 c HN 0.835 nan 8.230 nan 0.000 0.582 369 E N 1.356 121.443 120.200 -0.188 0.000 2.385 369 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 369 E C 0.261 176.919 176.600 0.096 0.000 1.013 369 E CA 0.464 56.814 56.400 -0.083 0.000 0.866 369 E CB 0.192 29.842 29.700 -0.084 0.000 0.832 369 E HN 0.694 nan 8.360 nan 0.000 0.500 370 W N 1.695 122.897 121.300 -0.163 0.000 2.272 370 W HA 0.114 4.774 4.660 -0.000 0.000 0.318 370 W C 1.671 178.138 176.519 -0.087 0.000 1.255 370 W CA -1.084 56.182 57.345 -0.131 0.000 1.200 370 W CB 0.655 30.020 29.460 -0.158 0.000 1.170 370 W HN 0.040 nan 8.180 nan 0.000 0.549 371 E N 1.788 122.068 120.200 0.134 0.000 2.118 371 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 371 E C 1.812 178.457 176.600 0.075 0.000 0.992 371 E CA 2.222 58.662 56.400 0.066 0.000 0.804 371 E CB -0.019 29.692 29.700 0.019 0.000 0.741 371 E HN 0.622 nan 8.360 nan 0.000 0.458 372 E N -0.532 119.725 120.200 0.096 0.000 2.268 372 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 372 E C 0.370 177.038 176.600 0.113 0.000 0.995 372 E CA 1.155 57.608 56.400 0.089 0.000 0.836 372 E CB -0.096 29.652 29.700 0.079 0.000 0.763 372 E HN 0.195 nan 8.360 nan 0.000 0.491 373 D N 1.584 122.071 120.400 0.144 0.000 2.460 373 D HA -0.007 4.633 4.640 -0.000 0.000 0.229 373 D C 1.265 177.616 176.300 0.084 0.000 1.170 373 D CA 0.139 54.204 54.000 0.107 0.000 0.827 373 D CB 0.428 41.271 40.800 0.072 0.000 0.973 373 D HN 0.407 nan 8.370 nan 0.000 0.496 374 K N 0.565 121.008 120.400 0.071 0.000 2.209 374 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 374 K C 0.584 177.222 176.600 0.064 0.000 1.048 374 K CA 0.835 57.154 56.287 0.052 0.000 0.940 374 K CB 0.182 32.709 32.500 0.045 0.000 0.729 374 K HN -0.208 nan 8.250 nan 0.000 0.451 375 D N 1.262 121.712 120.400 0.082 0.000 2.508 375 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 375 D C 0.435 176.819 176.300 0.140 0.000 1.171 375 D CA -0.334 53.732 54.000 0.109 0.000 1.006 375 D CB 0.258 41.123 40.800 0.109 0.000 1.073 375 D HN 0.276 nan 8.370 nan 0.000 0.513 376 c N 3.738 122.422 118.600 0.140 0.000 2.440 376 c HA -0.143 4.427 4.570 -0.000 0.000 0.278 376 c C 2.163 176.404 174.090 0.253 0.000 1.295 376 c CA 0.331 56.773 56.329 0.187 0.000 1.738 376 c CB -1.323 41.238 42.510 0.086 0.000 1.987 376 c HN 0.778 nan 8.230 nan 0.000 0.492 377 Y N 1.568 121.919 120.300 0.085 0.000 2.128 377 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 377 Y C 2.539 178.512 175.900 0.122 0.000 1.154 377 Y CA 2.577 60.727 58.100 0.083 0.000 1.149 377 Y CB -0.696 37.799 38.460 0.058 0.000 0.976 377 Y HN 0.372 nan 8.280 nan 0.000 0.505 378 Q N -0.261 119.615 119.800 0.127 0.000 2.119 378 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 378 Q C 2.146 178.147 176.000 0.001 0.000 0.972 378 Q CA 2.396 58.210 55.803 0.018 0.000 0.847 378 Q CB -0.633 28.158 28.738 0.089 0.000 0.903 378 Q HN 0.469 nan 8.270 nan 0.000 0.433 379 T N 0.094 114.695 114.554 0.078 0.000 2.720 379 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 379 T C 1.200 175.878 174.700 -0.037 0.000 1.037 379 T CA 1.492 63.623 62.100 0.052 0.000 1.144 379 T CB -0.403 68.541 68.868 0.126 0.000 0.864 379 T HN 0.242 nan 8.240 nan 0.000 0.444 380 F N 1.615 121.494 119.950 -0.118 0.000 2.146 380 F HA -0.040 4.487 4.527 0.000 0.000 0.298 380 F C 2.784 178.451 175.800 -0.222 0.000 1.096 380 F CA 0.857 58.751 58.000 -0.176 0.000 1.275 380 F CB -0.445 38.443 39.000 -0.188 0.000 1.008 380 F HN 0.101 nan 8.300 nan 0.000 0.480 381 Q N 0.077 119.793 119.800 -0.141 0.000 2.096 381 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 381 Q C 1.820 177.725 176.000 -0.158 0.000 0.982 381 Q CA 1.340 57.022 55.803 -0.203 0.000 0.850 381 Q CB -0.648 27.925 28.738 -0.275 0.000 0.901 381 Q HN 0.418 nan 8.270 nan 0.000 0.422 382 N N 0.286 118.911 118.700 -0.125 0.000 2.223 382 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 382 N C 1.614 177.039 175.510 -0.143 0.000 1.016 382 N CA 1.347 54.333 53.050 -0.107 0.000 0.863 382 N CB -0.442 38.005 38.487 -0.068 0.000 0.983 382 N HN 0.333 nan 8.380 nan 0.000 0.429 383 G N -0.366 108.319 108.800 -0.191 0.000 3.088 383 G HA2 0.009 3.969 3.960 -0.000 0.000 0.212 383 G HA3 0.009 3.969 3.960 -0.000 0.000 0.212 383 G C 0.082 174.775 174.900 -0.346 0.000 1.173 383 G CA -0.330 44.632 45.100 -0.229 0.000 0.779 383 G HN 0.212 nan 8.290 nan 0.000 0.540 384 R N -1.346 118.935 120.500 -0.365 0.000 3.527 384 R HA -0.137 4.203 4.340 -0.000 0.000 0.288 384 R C -0.743 175.292 176.300 -0.441 0.000 1.146 384 R CA 0.509 56.292 56.100 -0.529 0.000 0.778 384 R CB -2.346 27.353 30.300 -1.001 0.000 1.289 384 R HN 0.403 nan 8.270 nan 0.000 0.454 385 I N 0.512 120.969 120.570 -0.188 0.000 2.439 385 I HA 0.171 4.341 4.170 -0.000 0.000 0.283 385 I C -0.029 176.090 176.117 0.004 0.000 1.023 385 I CA -0.987 60.307 61.300 -0.011 0.000 1.100 385 I CB 1.725 39.820 38.000 0.159 0.000 1.238 385 I HN 0.016 nan 8.210 nan 0.000 0.445 386 N N 4.637 123.341 118.700 0.006 0.000 2.488 386 N HA 0.426 5.166 4.740 -0.000 0.000 0.274 386 N C -0.360 175.197 175.510 0.079 0.000 1.111 386 N CA 0.105 53.165 53.050 0.016 0.000 0.974 386 N CB 0.893 39.411 38.487 0.052 0.000 1.089 386 N HN 0.745 nan 8.380 nan 0.000 0.465 387 T N -0.053 114.567 114.554 0.110 0.000 2.831 387 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 387 T C -0.609 174.256 174.700 0.276 0.000 1.070 387 T CA -0.942 61.240 62.100 0.138 0.000 1.010 387 T CB 0.902 69.762 68.868 -0.013 0.000 1.264 387 T HN 0.407 nan 8.240 nan 0.000 0.532 388 Q N 1.540 121.481 119.800 0.235 0.000 2.278 388 Q HA 0.333 4.673 4.340 -0.000 0.000 0.257 388 Q C -0.508 175.680 176.000 0.313 0.000 0.928 388 Q CA -0.832 55.136 55.803 0.275 0.000 0.932 388 Q CB 1.214 30.141 28.738 0.315 0.000 1.221 388 Q HN 0.571 nan 8.270 nan 0.000 0.434 389 N N 1.266 120.072 118.700 0.175 0.000 2.483 389 N HA -0.001 4.739 4.740 -0.000 0.000 0.264 389 N C 0.978 176.676 175.510 0.313 0.000 1.197 389 N CA 0.366 53.479 53.050 0.106 0.000 0.927 389 N CB 1.285 39.575 38.487 -0.330 0.000 1.065 389 N HN 0.788 nan 8.380 nan 0.000 0.461 390 G N 2.638 111.607 108.800 0.281 0.000 2.485 390 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 390 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 390 G C 1.477 176.624 174.900 0.411 0.000 1.115 390 G CA 0.896 46.245 45.100 0.414 0.000 0.751 390 G HN 0.502 nan 8.290 nan 0.000 0.567 391 V N 1.493 121.531 119.914 0.207 0.000 2.332 391 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 391 V C 3.095 179.218 176.094 0.048 0.000 1.055 391 V CA 2.000 64.364 62.300 0.105 0.000 1.038 391 V CB -1.044 30.799 31.823 0.032 0.000 0.651 391 V HN 0.448 nan 8.190 nan 0.000 0.450 392 G N -0.964 107.836 108.800 -0.000 0.000 2.470 392 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 392 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 392 G C 1.185 175.864 174.900 -0.368 0.000 1.121 392 G CA 0.402 45.377 45.100 -0.207 0.000 0.766 392 G HN 0.542 nan 8.290 nan 0.000 0.553 393 F N 0.547 120.365 119.950 -0.220 0.000 2.797 393 F HA 0.239 4.766 4.527 -0.000 0.000 0.302 393 F C 1.132 176.588 175.800 -0.572 0.000 1.130 393 F CA 0.193 57.937 58.000 -0.426 0.000 1.387 393 F CB -0.058 38.773 39.000 -0.283 0.000 1.107 393 F HN 0.210 nan 8.300 nan 0.000 0.577 394 E N -0.580 119.508 120.200 -0.185 0.000 2.513 394 E HA -0.201 4.149 4.350 -0.000 0.000 0.257 394 E C 0.191 176.791 176.600 -0.001 0.000 1.098 394 E CA 0.201 56.546 56.400 -0.092 0.000 0.752 394 E CB -1.633 27.998 29.700 -0.115 0.000 1.324 394 E HN 0.379 nan 8.360 nan 0.000 0.403 395 A N 0.895 123.769 122.820 0.089 0.000 2.282 395 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 395 A C 0.613 178.282 177.584 0.141 0.000 1.119 395 A CA 0.079 52.174 52.037 0.097 0.000 0.880 395 A CB 1.081 20.173 19.000 0.154 0.000 1.294 395 A HN 0.354 nan 8.150 nan 0.000 0.493 396 S N -0.235 115.581 115.700 0.195 0.000 2.608 396 S HA 0.203 4.673 4.470 -0.000 0.000 0.261 396 S C 1.198 175.918 174.600 0.200 0.000 1.314 396 S CA 0.264 58.583 58.200 0.198 0.000 0.992 396 S CB 0.646 63.972 63.200 0.209 0.000 0.935 396 S HN 1.703 nan 8.310 nan 0.000 0.564 397 S N 0.641 116.417 115.700 0.127 0.000 2.500 397 S HA -0.084 4.386 4.470 -0.000 0.000 0.239 397 S C 1.447 176.090 174.600 0.070 0.000 0.989 397 S CA 0.393 58.654 58.200 0.101 0.000 0.951 397 S CB -0.562 62.688 63.200 0.082 0.000 0.759 397 S HN 0.759 nan 8.310 nan 0.000 0.523 398 R N -0.421 120.099 120.500 0.033 0.000 2.307 398 R HA 0.167 4.507 4.340 -0.000 0.000 0.199 398 R C -0.477 175.609 176.300 -0.358 0.000 1.000 398 R CA 0.407 56.425 56.100 -0.136 0.000 1.023 398 R CB -0.093 30.076 30.300 -0.218 0.000 0.908 398 R HN 0.495 nan 8.270 nan 0.000 0.473 399 Y N -0.122 120.032 120.300 -0.244 0.000 2.420 399 Y HA 0.367 4.917 4.550 -0.000 0.000 0.334 399 Y C 0.319 175.939 175.900 -0.467 0.000 1.094 399 Y CA -1.147 56.607 58.100 -0.578 0.000 1.126 399 Y CB 1.774 39.595 38.460 -1.064 0.000 1.217 399 Y HN -0.276 nan 8.280 nan 0.000 0.462 400 V N 0.179 119.836 119.914 -0.428 0.000 3.040 400 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 400 V C -1.064 174.911 176.094 -0.198 0.000 1.115 400 V CA -1.380 60.756 62.300 -0.273 0.000 0.998 400 V CB 2.163 33.728 31.823 -0.431 0.000 1.042 400 V HN 0.812 nan 8.190 nan 0.000 0.433 401 R N 2.124 122.642 120.500 0.030 0.000 2.387 401 R HA 0.722 5.062 4.340 -0.000 0.000 0.314 401 R C -1.504 174.844 176.300 0.080 0.000 0.958 401 R CA -0.739 55.438 56.100 0.129 0.000 0.846 401 R CB 1.431 31.729 30.300 -0.003 0.000 1.147 401 R HN 0.891 nan 8.270 nan 0.000 0.447 402 L N 2.867 124.173 121.223 0.139 0.000 2.287 402 L HA 0.318 4.658 4.340 -0.000 0.000 0.287 402 L C 0.315 177.396 176.870 0.352 0.000 1.022 402 L CA -0.652 54.291 54.840 0.171 0.000 0.814 402 L CB 1.783 43.908 42.059 0.110 0.000 1.217 402 L HN 0.556 nan 8.230 nan 0.000 0.420 403 S N 3.280 119.195 115.700 0.358 0.000 2.505 403 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 403 S C 0.762 175.491 174.600 0.215 0.000 1.274 403 S CA -0.486 57.940 58.200 0.376 0.000 1.053 403 S CB 0.372 63.777 63.200 0.342 0.000 0.919 403 S HN 0.588 nan 8.310 nan 0.000 0.490 404 L N 5.802 127.067 121.223 0.071 0.000 2.667 404 L HA 0.311 4.651 4.340 -0.000 0.000 0.232 404 L C 1.091 177.878 176.870 -0.138 0.000 1.138 404 L CA 0.114 54.978 54.840 0.040 0.000 0.921 404 L CB -0.177 41.888 42.059 0.010 0.000 1.180 404 L HN 0.766 nan 8.230 nan 0.000 0.487 405 I N -4.362 116.141 120.570 -0.112 0.000 3.974 405 I HA 0.236 4.406 4.170 -0.000 0.000 0.334 405 I C 0.777 176.990 176.117 0.160 0.000 1.437 405 I CA -0.335 60.859 61.300 -0.176 0.000 1.113 405 I CB 0.064 37.984 38.000 -0.133 0.000 1.063 405 I HN 0.004 nan 8.210 nan 0.000 0.400 406 K N 1.573 122.074 120.400 0.167 0.000 2.868 406 K HA 0.359 4.679 4.320 -0.000 0.000 0.304 406 K C 0.669 177.404 176.600 0.225 0.000 1.007 406 K CA -0.027 56.389 56.287 0.214 0.000 1.123 406 K CB 0.206 32.825 32.500 0.200 0.000 1.408 406 K HN 0.256 nan 8.250 nan 0.000 0.522 407 T N -1.516 113.162 114.554 0.207 0.000 2.788 407 T HA -0.033 4.317 4.350 -0.000 0.000 0.287 407 T C 1.177 176.000 174.700 0.205 0.000 1.007 407 T CA -0.374 61.841 62.100 0.192 0.000 1.005 407 T CB 1.137 70.106 68.868 0.168 0.000 1.012 407 T HN 0.484 nan 8.240 nan 0.000 0.530 408 Q N 0.403 120.309 119.800 0.177 0.000 2.135 408 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 408 Q C 1.676 177.817 176.000 0.234 0.000 0.981 408 Q CA 2.159 58.078 55.803 0.195 0.000 0.856 408 Q CB -0.686 28.131 28.738 0.131 0.000 0.902 408 Q HN 0.786 nan 8.270 nan 0.000 0.425 409 D N 0.355 120.881 120.400 0.211 0.000 2.123 409 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 409 D C 1.343 177.775 176.300 0.221 0.000 0.992 409 D CA 1.435 55.581 54.000 0.243 0.000 0.833 409 D CB -0.266 40.716 40.800 0.303 0.000 0.954 409 D HN 0.413 nan 8.370 nan 0.000 0.455 410 D N -0.285 120.249 120.400 0.223 0.000 2.097 410 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 410 D C 1.963 178.390 176.300 0.212 0.000 0.989 410 D CA 0.492 54.616 54.000 0.207 0.000 0.827 410 D CB -0.361 40.566 40.800 0.211 0.000 0.966 410 D HN 0.179 nan 8.370 nan 0.000 0.456 411 F N 2.250 122.262 119.950 0.102 0.000 2.134 411 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 411 F C 1.815 177.660 175.800 0.077 0.000 1.097 411 F CA 1.333 59.381 58.000 0.080 0.000 1.264 411 F CB -0.069 38.964 39.000 0.056 0.000 1.001 411 F HN -0.206 nan 8.300 nan 0.000 0.479 412 D N -0.119 120.333 120.400 0.088 0.000 2.117 412 D HA -0.189 4.450 4.640 -0.000 0.000 0.197 412 D C 2.218 178.483 176.300 -0.058 0.000 0.987 412 D CA 1.402 55.398 54.000 -0.007 0.000 0.829 412 D CB -0.483 40.368 40.800 0.086 0.000 0.961 412 D HN 0.466 nan 8.370 nan 0.000 0.460 413 Q N -0.208 119.587 119.800 -0.008 0.000 2.079 413 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 413 Q C 2.191 178.222 176.000 0.052 0.000 0.974 413 Q CA 0.433 56.228 55.803 -0.014 0.000 0.840 413 Q CB -0.105 28.670 28.738 0.061 0.000 0.898 413 Q HN 0.174 nan 8.270 nan 0.000 0.430 414 L N 0.313 121.551 121.223 0.026 0.000 1.989 414 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 414 L C 2.062 178.878 176.870 -0.089 0.000 1.071 414 L CA 1.884 56.730 54.840 0.010 0.000 0.749 414 L CB -0.452 41.580 42.059 -0.046 0.000 0.890 414 L HN 0.239 nan 8.230 nan 0.000 0.431 415 M N -1.621 117.811 119.600 -0.280 0.000 2.159 415 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 415 M C 2.378 178.594 176.300 -0.141 0.000 1.063 415 M CA 1.697 56.825 55.300 -0.287 0.000 1.110 415 M CB -1.342 30.995 32.600 -0.438 0.000 1.374 415 M HN 0.478 nan 8.290 nan 0.000 0.411 416 Y N 0.107 120.266 120.300 -0.235 0.000 2.114 416 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 416 Y C 2.155 177.914 175.900 -0.235 0.000 1.143 416 Y CA 1.878 59.818 58.100 -0.268 0.000 1.135 416 Y CB -0.682 37.539 38.460 -0.399 0.000 0.980 416 Y HN 0.134 nan 8.280 nan 0.000 0.499 417 Y N -1.258 119.065 120.300 0.039 0.000 2.314 417 Y HA -0.193 4.357 4.550 -0.000 0.000 0.293 417 Y C 2.250 178.041 175.900 -0.182 0.000 1.129 417 Y CA 0.578 58.637 58.100 -0.070 0.000 1.201 417 Y CB -0.185 38.286 38.460 0.019 0.000 0.999 417 Y HN 0.241 nan 8.280 nan 0.000 0.541 418 L N 0.975 122.178 121.223 -0.034 0.000 2.093 418 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 418 L C 2.301 179.090 176.870 -0.136 0.000 1.085 418 L CA 1.734 56.490 54.840 -0.140 0.000 0.755 418 L CB -0.698 41.284 42.059 -0.128 0.000 0.904 418 L HN 0.051 nan 8.230 nan 0.000 0.435 419 K N -0.649 119.660 120.400 -0.151 0.000 2.063 419 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 419 K C 1.696 178.215 176.600 -0.136 0.000 1.048 419 K CA 1.908 58.108 56.287 -0.145 0.000 0.928 419 K CB -0.154 32.234 32.500 -0.187 0.000 0.713 419 K HN 0.363 nan 8.250 nan 0.000 0.442 420 D N 0.493 120.785 120.400 -0.180 0.000 2.117 420 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 420 D C 1.967 178.219 176.300 -0.079 0.000 0.987 420 D CA 1.390 55.308 54.000 -0.136 0.000 0.829 420 D CB -0.120 40.596 40.800 -0.140 0.000 0.961 420 D HN 0.318 nan 8.370 nan 0.000 0.460 421 M N -0.037 119.513 119.600 -0.083 0.000 2.117 421 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 421 M C 2.321 178.643 176.300 0.036 0.000 1.065 421 M CA 0.780 56.054 55.300 -0.043 0.000 1.114 421 M CB -0.098 32.421 32.600 -0.135 0.000 1.361 421 M HN -0.126 nan 8.290 nan 0.000 0.408 422 V N 1.360 121.312 119.914 0.063 0.000 2.407 422 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 422 V C 2.159 178.240 176.094 -0.023 0.000 1.055 422 V CA 1.859 64.197 62.300 0.063 0.000 1.049 422 V CB -0.794 31.064 31.823 0.059 0.000 0.662 422 V HN 0.535 nan 8.190 nan 0.000 0.455 423 K N 0.601 120.988 120.400 -0.021 0.000 2.410 423 K HA 0.344 4.663 4.320 -0.000 0.000 0.200 423 K C 0.553 177.163 176.600 0.017 0.000 1.023 423 K CA 0.273 56.556 56.287 -0.006 0.000 1.149 423 K CB 0.279 32.767 32.500 -0.021 0.000 0.859 423 K HN 0.286 nan 8.250 nan 0.000 0.514 424 A N 2.121 124.954 122.820 0.021 0.000 2.498 424 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 424 A C -0.221 177.485 177.584 0.203 0.000 1.068 424 A CA -0.052 52.035 52.037 0.083 0.000 0.766 424 A CB 0.267 19.311 19.000 0.072 0.000 1.003 424 A HN 0.382 nan 8.150 nan 0.000 0.497 425 K N 0.000 120.483 120.400 0.138 0.000 2.780 425 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 425 K CA 0.000 56.350 56.287 0.104 0.000 0.838 425 K CB 0.000 32.508 32.500 0.013 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543