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 1ofc_1_X DATA FIRST_RESID 697 DATA SEQUENCE AVDAYFREAL XXXXXXXXKA PRPPKQPIVQ DFQFFPPRLF ELLDQEIYYF DATA SEQUENCE RKTVGYKVPK NXXXXXXXTK VQREEQRKID EAEPLTEEEI QEKENLLSQG DATA SEQUENCE FTAWTKRDFN QFIKANEKYG RDDIDNIAKD VEGKTPEEVI EYNAVFWERC DATA SEQUENCE TELQDIERIM GQIERGEGKI QRRLSIKKAL DQKMSRYRAP FHQLRLQYGN DATA SEQUENCE NKGKNYTEIE DRFLVCMLHK LGFDKENVYE ELRAAIRASP QFRFDWFIKS DATA SEQUENCE RTALELQRRC NTLITLIERE NIELEEKERA EK 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 697 A HA 0.000 nan 4.320 nan 0.000 0.244 697 A C 0.000 177.570 177.584 -0.024 0.000 1.274 697 A CA 0.000 52.048 52.037 0.019 0.000 0.836 697 A CB 0.000 19.021 19.000 0.035 0.000 0.831 698 V N 1.290 121.148 119.914 -0.093 0.000 2.453 698 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 698 V C 2.135 178.132 176.094 -0.162 0.000 1.048 698 V CA 2.600 64.716 62.300 -0.305 0.000 1.049 698 V CB -0.575 31.013 31.823 -0.391 0.000 0.672 698 V HN 0.559 nan 8.190 nan 0.000 0.457 699 D N 0.666 121.063 120.400 -0.005 0.000 2.116 699 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 699 D C 2.155 178.495 176.300 0.068 0.000 0.998 699 D CA 1.803 55.853 54.000 0.083 0.000 0.836 699 D CB -0.245 40.589 40.800 0.057 0.000 0.951 699 D HN 0.428 nan 8.370 nan 0.000 0.449 700 A N -0.887 121.947 122.820 0.023 0.000 2.066 700 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 700 A C 2.068 179.634 177.584 -0.031 0.000 1.157 700 A CA 0.875 52.920 52.037 0.013 0.000 0.670 700 A CB -0.828 18.187 19.000 0.026 0.000 0.804 700 A HN 0.387 nan 8.150 nan 0.000 0.453 701 Y N -0.349 119.826 120.300 -0.209 0.000 2.089 701 Y HA -0.253 4.295 4.550 -0.002 0.000 0.282 701 Y C 1.948 177.673 175.900 -0.292 0.000 1.139 701 Y CA 2.267 60.175 58.100 -0.319 0.000 1.123 701 Y CB -0.489 37.628 38.460 -0.570 0.000 0.980 701 Y HN 0.311 nan 8.280 nan 0.000 0.493 702 F N -0.031 119.954 119.950 0.058 0.000 2.171 702 F HA -0.217 4.309 4.527 -0.001 0.000 0.300 702 F C 2.528 178.290 175.800 -0.064 0.000 1.090 702 F CA 1.277 59.281 58.000 0.008 0.000 1.293 702 F CB -0.328 38.673 39.000 0.003 0.000 1.013 702 F HN -0.063 nan 8.300 nan 0.000 0.486 703 R N 0.266 120.830 120.500 0.108 0.000 2.070 703 R HA -0.198 4.141 4.340 -0.002 0.000 0.233 703 R C 2.103 178.391 176.300 -0.021 0.000 1.137 703 R CA 1.810 57.937 56.100 0.045 0.000 0.945 703 R CB -0.731 29.590 30.300 0.035 0.000 0.845 703 R HN 0.211 nan 8.270 nan 0.000 0.430 704 E N 0.919 121.068 120.200 -0.086 0.000 2.110 704 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 704 E C 1.772 178.270 176.600 -0.169 0.000 0.988 704 E CA 1.505 57.829 56.400 -0.127 0.000 0.804 704 E CB -0.165 29.437 29.700 -0.162 0.000 0.745 704 E HN 0.317 nan 8.360 nan 0.000 0.458 705 A N 0.443 123.113 122.820 -0.250 0.000 1.883 705 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 705 A C 1.258 178.804 177.584 -0.063 0.000 1.186 705 A CA 1.224 53.136 52.037 -0.209 0.000 0.624 705 A CB -0.419 18.447 19.000 -0.223 0.000 0.822 705 A HN 0.270 nan 8.150 nan 0.000 0.444 716 A N 0.212 122.963 122.820 -0.115 0.000 2.486 716 A HA 0.743 5.062 4.320 -0.002 0.000 0.300 716 A C -2.911 174.479 177.584 -0.323 0.000 1.048 716 A CA -1.664 50.189 52.037 -0.306 0.000 0.696 716 A CB 1.211 20.079 19.000 -0.221 0.000 1.278 716 A HN 0.450 nan 8.150 nan 0.000 0.405 717 P HA 0.305 nan 4.420 nan 0.000 0.267 717 P C -0.589 176.654 177.300 -0.095 0.000 1.200 717 P CA 0.125 63.124 63.100 -0.167 0.000 0.772 717 P CB 0.411 32.064 31.700 -0.079 0.000 0.855 718 R N 2.327 122.752 120.500 -0.125 0.000 2.807 718 R HA 0.507 4.846 4.340 -0.002 0.000 0.276 718 R C -2.589 173.320 176.300 -0.651 0.000 0.979 718 R CA -2.139 53.803 56.100 -0.262 0.000 0.928 718 R CB 1.162 31.328 30.300 -0.223 0.000 1.191 718 R HN 0.300 nan 8.270 nan 0.000 0.471 719 P HA 0.069 nan 4.420 nan 0.000 0.268 719 P C -1.873 175.073 177.300 -0.591 0.000 1.205 719 P CA -1.085 61.309 63.100 -1.178 0.000 0.771 719 P CB 0.338 31.661 31.700 -0.628 0.000 0.858 720 P HA -0.154 nan 4.420 nan 0.000 0.217 720 P C 1.136 178.339 177.300 -0.163 0.000 1.150 720 P CA 1.927 64.890 63.100 -0.229 0.000 0.832 720 P CB -0.353 31.264 31.700 -0.138 0.000 0.787 721 K N -0.243 120.064 120.400 -0.155 0.000 2.459 721 K HA -0.006 4.313 4.320 -0.002 0.000 0.193 721 K C 1.260 177.797 176.600 -0.105 0.000 1.030 721 K CA 0.347 56.572 56.287 -0.103 0.000 1.026 721 K CB -1.271 31.183 32.500 -0.077 0.000 0.809 721 K HN 0.158 nan 8.250 nan 0.000 0.504 722 Q N 1.887 121.606 119.800 -0.135 0.000 2.339 722 Q HA 0.043 4.382 4.340 -0.002 0.000 0.308 722 Q C -2.287 173.662 176.000 -0.086 0.000 1.097 722 Q CA -1.190 54.543 55.803 -0.115 0.000 1.007 722 Q CB 0.038 28.698 28.738 -0.129 0.000 1.051 722 Q HN 0.300 nan 8.270 nan 0.000 0.381 723 P HA 0.003 nan 4.420 nan 0.000 0.265 723 P C -0.813 176.442 177.300 -0.074 0.000 1.187 723 P CA 0.381 63.420 63.100 -0.102 0.000 0.766 723 P CB 0.458 32.056 31.700 -0.169 0.000 0.820 724 I N 3.126 123.670 120.570 -0.043 0.000 2.297 724 I HA 0.199 4.368 4.170 -0.002 0.000 0.291 724 I C 0.232 176.350 176.117 0.002 0.000 1.033 724 I CA -0.641 60.666 61.300 0.013 0.000 1.253 724 I CB 0.792 38.810 38.000 0.030 0.000 1.396 724 I HN 0.097 nan 8.210 nan 0.000 0.476 725 V N 3.009 122.944 119.914 0.036 0.000 2.715 725 V HA 0.617 4.736 4.120 -0.002 0.000 0.310 725 V C -0.635 175.639 176.094 0.300 0.000 1.054 725 V CA -0.666 61.666 62.300 0.053 0.000 0.928 725 V CB 1.777 33.423 31.823 -0.295 0.000 1.007 725 V HN 0.682 nan 8.190 nan 0.000 0.437 726 Q N 1.092 120.966 119.800 0.123 0.000 2.387 726 Q HA 0.320 4.659 4.340 -0.002 0.000 0.273 726 Q C 0.202 175.853 176.000 -0.581 0.000 1.089 726 Q CA -0.425 55.231 55.803 -0.245 0.000 0.824 726 Q CB 2.449 30.826 28.738 -0.602 0.000 1.367 726 Q HN 0.992 nan 8.270 nan 0.000 0.443 727 D N 1.354 121.062 120.400 -1.154 0.000 2.133 727 D HA -0.241 4.398 4.640 -0.002 0.000 0.195 727 D C 1.337 177.082 176.300 -0.926 0.000 0.997 727 D CA 1.636 54.930 54.000 -1.176 0.000 0.840 727 D CB -0.434 39.601 40.800 -1.275 0.000 0.947 727 D HN 0.625 nan 8.370 nan 0.000 0.452 728 F N 0.003 119.441 119.950 -0.855 0.000 2.699 728 F HA 0.185 4.711 4.527 -0.001 0.000 0.298 728 F C 1.872 177.167 175.800 -0.842 0.000 1.154 728 F CA 0.147 57.476 58.000 -1.118 0.000 1.457 728 F CB -0.880 37.266 39.000 -1.424 0.000 1.106 728 F HN -0.095 nan 8.300 nan 0.000 0.585 729 Q N -0.083 119.211 119.800 -0.842 0.000 2.432 729 Q HA 0.088 4.427 4.340 -0.002 0.000 0.205 729 Q C -0.046 175.899 176.000 -0.092 0.000 0.945 729 Q CA 0.210 55.838 55.803 -0.292 0.000 0.924 729 Q CB -0.193 28.404 28.738 -0.236 0.000 1.016 729 Q HN 0.525 nan 8.270 nan 0.000 0.503 730 F N -0.741 119.233 119.950 0.040 0.000 3.074 730 F HA -0.251 4.274 4.527 -0.002 0.000 0.287 730 F C -0.160 175.643 175.800 0.005 0.000 0.932 730 F CA -0.556 57.487 58.000 0.072 0.000 0.995 730 F CB -2.365 36.692 39.000 0.095 0.000 0.966 730 F HN 0.037 nan 8.300 nan 0.000 0.721 731 F N 1.543 121.643 119.950 0.250 0.000 2.535 731 F HA 0.273 4.799 4.527 -0.002 0.000 0.332 731 F C -1.226 174.697 175.800 0.203 0.000 1.208 731 F CA -1.544 56.535 58.000 0.131 0.000 1.330 731 F CB -0.063 38.902 39.000 -0.060 0.000 1.167 731 F HN -0.228 nan 8.300 nan 0.000 0.597 732 P HA 0.206 nan 4.420 nan 0.000 0.281 732 P C -2.393 175.066 177.300 0.264 0.000 1.249 732 P CA -1.673 61.551 63.100 0.207 0.000 0.810 732 P CB 0.784 32.541 31.700 0.095 0.000 1.008 733 P HA -0.222 nan 4.420 nan 0.000 0.217 733 P C 1.688 179.091 177.300 0.171 0.000 1.162 733 P CA 1.784 65.036 63.100 0.254 0.000 0.901 733 P CB -0.093 31.688 31.700 0.134 0.000 0.793 734 R N -0.399 120.147 120.500 0.077 0.000 2.119 734 R HA -0.191 4.148 4.340 -0.002 0.000 0.246 734 R C 2.097 178.360 176.300 -0.060 0.000 1.146 734 R CA 1.440 57.549 56.100 0.015 0.000 0.962 734 R CB -1.511 28.791 30.300 0.002 0.000 0.863 734 R HN 0.071 nan 8.270 nan 0.000 0.442 735 L N -0.054 121.078 121.223 -0.151 0.000 2.012 735 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 735 L C 1.821 178.400 176.870 -0.486 0.000 1.073 735 L CA 1.820 56.437 54.840 -0.372 0.000 0.748 735 L CB -0.669 41.038 42.059 -0.587 0.000 0.891 735 L HN 0.259 nan 8.230 nan 0.000 0.431 736 F N 0.113 119.904 119.950 -0.266 0.000 2.216 736 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 736 F C 2.386 178.056 175.800 -0.215 0.000 1.085 736 F CA 1.403 59.163 58.000 -0.401 0.000 1.326 736 F CB -0.471 38.263 39.000 -0.444 0.000 1.027 736 F HN 0.203 nan 8.300 nan 0.000 0.497 737 E N 0.536 120.753 120.200 0.028 0.000 2.051 737 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 737 E C 2.247 178.854 176.600 0.012 0.000 0.991 737 E CA 1.344 57.769 56.400 0.042 0.000 0.799 737 E CB -0.392 29.332 29.700 0.040 0.000 0.748 737 E HN 0.432 nan 8.360 nan 0.000 0.449 738 L N 0.646 121.839 121.223 -0.050 0.000 2.093 738 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 738 L C 2.470 179.301 176.870 -0.066 0.000 1.085 738 L CA 0.741 55.547 54.840 -0.057 0.000 0.755 738 L CB -0.317 41.687 42.059 -0.090 0.000 0.904 738 L HN 0.149 nan 8.230 nan 0.000 0.435 739 L N -0.653 120.491 121.223 -0.132 0.000 2.093 739 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 739 L C 2.222 179.086 176.870 -0.009 0.000 1.085 739 L CA 0.956 55.729 54.840 -0.111 0.000 0.755 739 L CB -0.586 41.330 42.059 -0.238 0.000 0.904 739 L HN 0.275 nan 8.230 nan 0.000 0.435 740 D N -0.120 120.291 120.400 0.018 0.000 2.117 740 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 740 D C 2.300 178.604 176.300 0.005 0.000 0.987 740 D CA 1.124 55.114 54.000 -0.017 0.000 0.829 740 D CB -0.035 40.823 40.800 0.096 0.000 0.961 740 D HN 0.374 nan 8.370 nan 0.000 0.460 741 Q N 0.403 120.274 119.800 0.119 0.000 2.061 741 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 741 Q C 2.118 178.222 176.000 0.173 0.000 0.984 741 Q CA 1.117 57.031 55.803 0.187 0.000 0.846 741 Q CB -0.064 28.741 28.738 0.110 0.000 0.902 741 Q HN 0.406 nan 8.270 nan 0.000 0.421 742 E N 0.314 120.572 120.200 0.095 0.000 2.118 742 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 742 E C 1.961 178.648 176.600 0.144 0.000 0.992 742 E CA 0.916 57.389 56.400 0.122 0.000 0.804 742 E CB -0.069 29.655 29.700 0.040 0.000 0.741 742 E HN 0.389 nan 8.360 nan 0.000 0.458 743 I N -0.101 120.483 120.570 0.023 0.000 2.252 743 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 743 I C 1.918 178.065 176.117 0.050 0.000 1.102 743 I CA 1.191 62.467 61.300 -0.041 0.000 1.385 743 I CB -0.278 37.587 38.000 -0.226 0.000 1.064 743 I HN 0.162 nan 8.210 nan 0.000 0.414 744 Y N -0.909 119.486 120.300 0.158 0.000 2.242 744 Y HA -0.298 4.250 4.550 -0.003 0.000 0.291 744 Y C 2.550 178.554 175.900 0.174 0.000 1.137 744 Y CA 1.241 59.431 58.100 0.150 0.000 1.181 744 Y CB -0.391 38.146 38.460 0.129 0.000 0.989 744 Y HN 0.107 nan 8.280 nan 0.000 0.527 745 Y N -0.420 120.019 120.300 0.230 0.000 2.242 745 Y HA -0.290 4.260 4.550 -0.000 0.000 0.291 745 Y C 2.188 178.174 175.900 0.144 0.000 1.137 745 Y CA 0.921 59.115 58.100 0.157 0.000 1.181 745 Y CB -0.763 37.772 38.460 0.124 0.000 0.989 745 Y HN 0.165 nan 8.280 nan 0.000 0.527 746 F N 0.767 120.710 119.950 -0.010 0.000 2.134 746 F HA -0.149 4.376 4.527 -0.004 0.000 0.299 746 F C 2.344 178.077 175.800 -0.111 0.000 1.097 746 F CA 1.720 59.658 58.000 -0.103 0.000 1.264 746 F CB -0.405 38.570 39.000 -0.042 0.000 1.001 746 F HN -0.119 nan 8.300 nan 0.000 0.479 747 R N 0.290 120.816 120.500 0.043 0.000 2.083 747 R HA -0.224 4.115 4.340 -0.002 0.000 0.237 747 R C 2.363 178.618 176.300 -0.075 0.000 1.137 747 R CA 1.894 58.004 56.100 0.015 0.000 0.951 747 R CB -0.526 29.898 30.300 0.206 0.000 0.851 747 R HN 0.267 nan 8.270 nan 0.000 0.434 748 K N 0.413 120.753 120.400 -0.101 0.000 2.032 748 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 748 K C 2.087 178.523 176.600 -0.273 0.000 1.048 748 K CA 2.105 58.303 56.287 -0.149 0.000 0.927 748 K CB -0.142 32.279 32.500 -0.132 0.000 0.712 748 K HN 0.325 nan 8.250 nan 0.000 0.441 749 T N -1.093 113.170 114.554 -0.485 0.000 2.881 749 T HA -0.058 4.291 4.350 -0.002 0.000 0.270 749 T C 1.289 175.768 174.700 -0.369 0.000 1.068 749 T CA 0.841 62.665 62.100 -0.461 0.000 1.131 749 T CB -0.703 67.830 68.868 -0.559 0.000 0.871 749 T HN 0.139 nan 8.240 nan 0.000 0.479 750 V N -1.109 118.556 119.914 -0.415 0.000 3.553 750 V HA 0.837 4.956 4.120 -0.002 0.000 0.287 750 V C 1.972 177.991 176.094 -0.125 0.000 1.111 750 V CA -0.145 61.986 62.300 -0.282 0.000 0.950 750 V CB 0.348 31.957 31.823 -0.357 0.000 1.243 750 V HN 0.166 nan 8.190 nan 0.000 0.443 751 G N -1.491 107.280 108.800 -0.048 0.000 2.559 751 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 751 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 751 G C 0.455 175.375 174.900 0.034 0.000 1.126 751 G CA 0.494 45.590 45.100 -0.006 0.000 0.778 751 G HN 0.756 nan 8.290 nan 0.000 0.543 752 Y N 2.577 122.831 120.300 -0.077 0.000 2.677 752 Y HA 0.223 4.772 4.550 -0.002 0.000 0.335 752 Y C 0.487 176.376 175.900 -0.019 0.000 1.162 752 Y CA -0.490 57.588 58.100 -0.036 0.000 1.483 752 Y CB 0.388 38.839 38.460 -0.015 0.000 1.209 752 Y HN -0.109 nan 8.280 nan 0.000 0.528 753 K N 4.379 124.468 120.400 -0.519 0.000 2.139 753 K HA 0.569 4.888 4.320 -0.002 0.000 0.243 753 K C -1.104 174.913 176.600 -0.972 0.000 0.983 753 K CA -0.944 55.033 56.287 -0.517 0.000 0.890 753 K CB 1.756 34.089 32.500 -0.278 0.000 1.090 753 K HN 0.363 nan 8.250 nan 0.000 0.445 754 V N 3.422 123.017 119.914 -0.532 0.000 2.398 754 V HA 0.270 4.389 4.120 -0.002 0.000 0.286 754 V C -2.109 173.869 176.094 -0.193 0.000 1.026 754 V CA -1.833 60.237 62.300 -0.382 0.000 0.868 754 V CB 1.424 33.165 31.823 -0.137 0.000 0.982 754 V HN 0.634 nan 8.190 nan 0.000 0.443 755 P HA 0.335 nan 4.420 nan 0.000 0.274 755 P C 1.043 178.325 177.300 -0.031 0.000 1.246 755 P CA -0.281 62.783 63.100 -0.059 0.000 0.795 755 P CB 0.592 32.284 31.700 -0.014 0.000 1.006 756 K N 0.245 120.631 120.400 -0.024 0.000 2.163 756 K HA -0.216 4.103 4.320 -0.002 0.000 0.210 756 K C 1.070 177.668 176.600 -0.004 0.000 1.048 756 K CA 2.752 59.030 56.287 -0.015 0.000 0.928 756 K CB -2.165 nan 32.500 nan 0.000 0.716 756 K HN 1.158 nan 8.250 nan 0.000 0.459 766 K N 1.508 121.903 120.400 -0.007 0.000 2.057 766 K HA 0.167 4.486 4.320 -0.002 0.000 0.207 766 K C 2.243 178.839 176.600 -0.007 0.000 1.049 766 K CA 1.954 58.236 56.287 -0.007 0.000 0.931 766 K CB -1.284 nan 32.500 nan 0.000 0.714 766 K HN 0.335 nan 8.250 nan 0.000 0.440 767 V N 1.046 120.958 119.914 -0.003 0.000 3.129 767 V HA -0.159 3.960 4.120 -0.002 0.000 0.259 767 V C 2.642 178.735 176.094 -0.002 0.000 1.116 767 V CA 1.628 63.929 62.300 0.000 0.000 1.127 767 V CB 0.059 31.887 31.823 0.007 0.000 0.742 767 V HN 0.734 nan 8.190 nan 0.000 0.474 768 Q N 0.349 120.144 119.800 -0.008 0.000 2.123 768 Q HA -0.189 4.150 4.340 -0.002 0.000 0.199 768 Q C 2.412 178.398 176.000 -0.024 0.000 0.966 768 Q CA 1.468 57.261 55.803 -0.016 0.000 0.845 768 Q CB 0.008 28.732 28.738 -0.024 0.000 0.907 768 Q HN 0.530 nan 8.270 nan 0.000 0.439 769 R N 0.205 120.691 120.500 -0.023 0.000 2.073 769 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 769 R C 1.936 178.217 176.300 -0.031 0.000 1.134 769 R CA 1.872 57.955 56.100 -0.027 0.000 0.952 769 R CB 0.069 30.355 30.300 -0.022 0.000 0.850 769 R HN 0.316 nan 8.270 nan 0.000 0.433 770 E N -0.341 119.843 120.200 -0.027 0.000 2.153 770 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 770 E C 1.855 178.424 176.600 -0.051 0.000 0.988 770 E CA 0.986 57.365 56.400 -0.035 0.000 0.811 770 E CB 0.154 29.841 29.700 -0.022 0.000 0.746 770 E HN 0.283 nan 8.360 nan 0.000 0.466 771 E N 0.275 120.456 120.200 -0.030 0.000 2.112 771 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 771 E C 2.029 178.607 176.600 -0.036 0.000 0.979 771 E CA 0.668 57.055 56.400 -0.021 0.000 0.814 771 E CB -0.023 29.701 29.700 0.041 0.000 0.762 771 E HN 0.113 nan 8.360 nan 0.000 0.460 772 Q N 1.369 121.148 119.800 -0.034 0.000 2.170 772 Q HA -0.118 4.220 4.340 -0.002 0.000 0.203 772 Q C 2.052 178.022 176.000 -0.050 0.000 0.976 772 Q CA 1.374 57.153 55.803 -0.040 0.000 0.858 772 Q CB -0.132 28.574 28.738 -0.052 0.000 0.907 772 Q HN 0.090 nan 8.270 nan 0.000 0.433 773 R N -0.083 120.378 120.500 -0.065 0.000 2.075 773 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 773 R C 1.797 178.030 176.300 -0.112 0.000 1.126 773 R CA 1.518 57.575 56.100 -0.071 0.000 0.963 773 R CB 0.001 30.263 30.300 -0.063 0.000 0.858 773 R HN 0.173 nan 8.270 nan 0.000 0.435 774 K N 0.166 120.441 120.400 -0.209 0.000 2.097 774 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 774 K C 2.091 178.515 176.600 -0.295 0.000 1.049 774 K CA 1.637 57.677 56.287 -0.411 0.000 0.933 774 K CB -0.134 31.803 32.500 -0.938 0.000 0.717 774 K HN 0.243 nan 8.250 nan 0.000 0.442 775 I N 1.262 121.760 120.570 -0.121 0.000 2.233 775 I HA -0.244 3.925 4.170 -0.002 0.000 0.243 775 I C 1.659 177.805 176.117 0.048 0.000 1.093 775 I CA 1.180 62.523 61.300 0.072 0.000 1.380 775 I CB -0.241 37.839 38.000 0.133 0.000 1.067 775 I HN 0.075 nan 8.210 nan 0.000 0.413 776 D N 0.818 121.222 120.400 0.007 0.000 2.178 776 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 776 D C 1.795 178.110 176.300 0.024 0.000 0.980 776 D CA 1.193 55.199 54.000 0.009 0.000 0.842 776 D CB -0.152 40.642 40.800 -0.010 0.000 0.948 776 D HN 0.431 nan 8.370 nan 0.000 0.472 777 E N 0.047 120.254 120.200 0.011 0.000 2.479 777 E HA 0.247 4.596 4.350 -0.002 0.000 0.193 777 E C 0.414 177.050 176.600 0.060 0.000 1.049 777 E CA -0.312 56.100 56.400 0.021 0.000 0.870 777 E CB 0.561 30.255 29.700 -0.010 0.000 0.944 777 E HN 0.107 nan 8.360 nan 0.000 0.492 778 A N 1.668 124.555 122.820 0.112 0.000 2.425 778 A HA 0.120 4.439 4.320 -0.002 0.000 0.242 778 A C 0.252 177.987 177.584 0.251 0.000 1.077 778 A CA 0.162 52.322 52.037 0.206 0.000 0.781 778 A CB 0.454 19.648 19.000 0.323 0.000 1.020 778 A HN -0.015 nan 8.150 nan 0.000 0.494 779 E N 0.786 121.062 120.200 0.127 0.000 2.367 779 E HA 0.457 4.806 4.350 -0.002 0.000 0.273 779 E C -2.816 173.446 176.600 -0.562 0.000 0.903 779 E CA -1.829 54.496 56.400 -0.126 0.000 0.764 779 E CB 1.632 31.284 29.700 -0.081 0.000 1.252 779 E HN 0.470 nan 8.360 nan 0.000 0.446 780 P HA 0.116 nan 4.420 nan 0.000 0.269 780 P C 0.146 177.240 177.300 -0.344 0.000 1.209 780 P CA -0.141 62.430 63.100 -0.881 0.000 0.776 780 P CB 0.597 31.893 31.700 -0.673 0.000 0.876 781 L N 1.991 123.089 121.223 -0.209 0.000 2.525 781 L HA 0.052 4.391 4.340 -0.002 0.000 0.278 781 L C 1.644 178.455 176.870 -0.097 0.000 1.218 781 L CA 0.115 54.889 54.840 -0.110 0.000 0.878 781 L CB -0.336 41.682 42.059 -0.068 0.000 1.127 781 L HN 0.518 nan 8.230 nan 0.000 0.492 782 T N -1.600 112.910 114.554 -0.073 0.000 2.748 782 T HA -0.050 4.299 4.350 -0.002 0.000 0.304 782 T C 1.101 175.775 174.700 -0.043 0.000 1.041 782 T CA -0.051 62.016 62.100 -0.055 0.000 1.033 782 T CB 1.413 70.256 68.868 -0.042 0.000 0.995 782 T HN 0.624 nan 8.240 nan 0.000 0.536 783 E N 0.490 120.669 120.200 -0.034 0.000 2.118 783 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 783 E C 1.951 178.535 176.600 -0.027 0.000 0.992 783 E CA 1.880 58.264 56.400 -0.028 0.000 0.804 783 E CB -0.789 28.898 29.700 -0.021 0.000 0.741 783 E HN 0.837 nan 8.360 nan 0.000 0.458 784 E N 0.497 120.681 120.200 -0.026 0.000 2.051 784 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 784 E C 2.218 178.801 176.600 -0.028 0.000 0.991 784 E CA 1.786 58.171 56.400 -0.024 0.000 0.799 784 E CB -0.312 29.375 29.700 -0.022 0.000 0.748 784 E HN 0.598 nan 8.360 nan 0.000 0.449 785 E N 0.062 120.242 120.200 -0.033 0.000 2.077 785 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 785 E C 2.130 178.705 176.600 -0.043 0.000 0.989 785 E CA 0.881 57.258 56.400 -0.037 0.000 0.800 785 E CB -0.173 29.503 29.700 -0.040 0.000 0.746 785 E HN 0.259 nan 8.360 nan 0.000 0.452 786 I N 0.888 121.434 120.570 -0.041 0.000 2.208 786 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 786 I C 2.657 178.750 176.117 -0.040 0.000 1.097 786 I CA 1.073 62.349 61.300 -0.041 0.000 1.363 786 I CB -0.158 37.822 38.000 -0.034 0.000 1.051 786 I HN 0.109 nan 8.210 nan 0.000 0.413 787 Q N 1.234 121.015 119.800 -0.033 0.000 2.050 787 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 787 Q C 2.011 177.991 176.000 -0.033 0.000 0.980 787 Q CA 1.930 57.715 55.803 -0.029 0.000 0.840 787 Q CB -0.253 28.471 28.738 -0.023 0.000 0.898 787 Q HN 0.474 nan 8.270 nan 0.000 0.424 788 E N -0.050 120.129 120.200 -0.035 0.000 2.058 788 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 788 E C 1.883 178.451 176.600 -0.053 0.000 0.997 788 E CA 1.493 57.870 56.400 -0.038 0.000 0.801 788 E CB -0.163 29.515 29.700 -0.036 0.000 0.746 788 E HN 0.340 nan 8.360 nan 0.000 0.450 789 K N 0.217 120.577 120.400 -0.067 0.000 2.026 789 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 789 K C 2.350 178.895 176.600 -0.091 0.000 1.048 789 K CA 1.994 58.223 56.287 -0.097 0.000 0.929 789 K CB -0.237 32.203 32.500 -0.101 0.000 0.713 789 K HN 0.194 nan 8.250 nan 0.000 0.439 790 E N 1.730 121.890 120.200 -0.066 0.000 2.058 790 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 790 E C 1.718 178.296 176.600 -0.037 0.000 0.997 790 E CA 1.797 58.165 56.400 -0.052 0.000 0.801 790 E CB -0.998 28.680 29.700 -0.038 0.000 0.746 790 E HN 0.481 nan 8.360 nan 0.000 0.450 791 N N 0.438 119.120 118.700 -0.030 0.000 2.069 791 N HA -0.096 4.643 4.740 -0.002 0.000 0.191 791 N C 1.974 177.479 175.510 -0.009 0.000 1.031 791 N CA 1.580 54.619 53.050 -0.018 0.000 0.852 791 N CB -0.365 38.111 38.487 -0.019 0.000 1.018 791 N HN 0.443 nan 8.380 nan 0.000 0.423 792 L N 0.600 121.809 121.223 -0.025 0.000 2.201 792 L HA -0.025 4.314 4.340 -0.002 0.000 0.212 792 L C 2.019 178.912 176.870 0.038 0.000 1.105 792 L CA 0.384 55.220 54.840 -0.007 0.000 0.775 792 L CB -0.333 41.693 42.059 -0.056 0.000 0.913 792 L HN 0.113 nan 8.230 nan 0.000 0.440 793 L N -0.316 120.883 121.223 -0.039 0.000 2.450 793 L HA -0.144 4.195 4.340 -0.002 0.000 0.224 793 L C 2.163 179.151 176.870 0.196 0.000 1.149 793 L CA 1.012 55.830 54.840 -0.037 0.000 0.816 793 L CB -0.292 41.692 42.059 -0.126 0.000 0.932 793 L HN 0.341 nan 8.230 nan 0.000 0.449 794 S N -2.554 113.226 115.700 0.132 0.000 2.557 794 S HA -0.008 4.461 4.470 -0.002 0.000 0.223 794 S C 1.067 175.689 174.600 0.037 0.000 0.969 794 S CA -0.381 57.888 58.200 0.114 0.000 0.927 794 S CB 0.107 63.335 63.200 0.047 0.000 0.806 794 S HN 0.367 nan 8.310 nan 0.000 0.489 795 Q N 1.438 121.277 119.800 0.065 0.000 3.122 795 Q HA 0.493 4.832 4.340 -0.002 0.000 0.360 795 Q C 0.025 175.861 176.000 -0.273 0.000 1.300 795 Q CA -0.407 55.356 55.803 -0.068 0.000 0.982 795 Q CB -0.390 28.343 28.738 -0.009 0.000 1.534 795 Q HN 0.684 nan 8.270 nan 0.000 0.474 796 G N -0.394 108.035 108.800 -0.619 0.000 2.645 796 G HA2 0.328 4.287 3.960 -0.002 0.000 0.292 796 G HA3 0.328 4.287 3.960 -0.002 0.000 0.292 796 G C -1.381 173.069 174.900 -0.751 0.000 1.415 796 G CA -0.829 43.580 45.100 -1.151 0.000 0.785 796 G HN 0.267 nan 8.290 nan 0.000 0.483 797 F N 2.118 121.842 119.950 -0.376 0.000 2.661 797 F HA 0.207 4.733 4.527 -0.001 0.000 0.356 797 F C 2.284 178.137 175.800 0.088 0.000 1.244 797 F CA 0.188 58.170 58.000 -0.031 0.000 1.290 797 F CB 0.456 39.433 39.000 -0.038 0.000 1.677 797 F HN 0.478 nan 8.300 nan 0.000 0.649 798 T N -2.074 112.576 114.554 0.159 0.000 2.962 798 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 798 T C 2.009 176.851 174.700 0.237 0.000 1.088 798 T CA 0.901 63.125 62.100 0.207 0.000 1.127 798 T CB -0.035 68.931 68.868 0.164 0.000 0.883 798 T HN 0.439 nan 8.240 nan 0.000 0.493 799 A N -0.062 122.930 122.820 0.286 0.000 2.238 799 A HA 0.304 4.623 4.320 -0.002 0.000 0.208 799 A C 0.131 177.776 177.584 0.102 0.000 1.177 799 A CA -0.410 51.729 52.037 0.170 0.000 0.804 799 A CB -0.631 18.431 19.000 0.104 0.000 0.823 799 A HN 0.631 nan 8.150 nan 0.000 0.482 800 W N 1.285 122.657 121.300 0.120 0.000 2.314 800 W HA 0.456 5.114 4.660 -0.003 0.000 0.310 800 W C 0.755 177.418 176.519 0.240 0.000 1.075 800 W CA -0.128 57.282 57.345 0.109 0.000 1.253 800 W CB 0.646 30.128 29.460 0.037 0.000 1.238 800 W HN 0.195 nan 8.180 nan 0.000 0.440 801 T N -0.753 113.971 114.554 0.283 0.000 2.824 801 T HA 0.224 4.573 4.350 -0.002 0.000 0.277 801 T C 1.271 176.105 174.700 0.224 0.000 0.975 801 T CA -0.557 61.720 62.100 0.295 0.000 0.966 801 T CB 1.280 70.225 68.868 0.127 0.000 1.054 801 T HN 0.273 nan 8.240 nan 0.000 0.533 802 K N 0.134 120.653 120.400 0.198 0.000 2.097 802 K HA -0.034 4.285 4.320 -0.002 0.000 0.206 802 K C 2.472 179.020 176.600 -0.085 0.000 1.049 802 K CA 1.388 57.602 56.287 -0.121 0.000 0.933 802 K CB -0.410 32.137 32.500 0.078 0.000 0.717 802 K HN 0.676 nan 8.250 nan 0.000 0.442 803 R N 0.291 120.786 120.500 -0.009 0.000 2.081 803 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 803 R C 1.321 177.595 176.300 -0.043 0.000 1.131 803 R CA 2.054 58.141 56.100 -0.023 0.000 0.960 803 R CB -0.250 30.041 30.300 -0.015 0.000 0.856 803 R HN 0.246 nan 8.270 nan 0.000 0.436 804 D N -0.089 120.286 120.400 -0.043 0.000 2.117 804 D HA -0.198 4.441 4.640 -0.002 0.000 0.197 804 D C 1.591 177.931 176.300 0.066 0.000 0.987 804 D CA 1.125 55.077 54.000 -0.081 0.000 0.829 804 D CB -0.349 40.319 40.800 -0.220 0.000 0.961 804 D HN 0.202 nan 8.370 nan 0.000 0.460 805 F N 2.244 122.125 119.950 -0.115 0.000 2.102 805 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 805 F C 1.888 177.633 175.800 -0.092 0.000 1.105 805 F CA 1.212 59.084 58.000 -0.214 0.000 1.239 805 F CB -0.331 38.140 39.000 -0.881 0.000 0.991 805 F HN -0.160 nan 8.300 nan 0.000 0.474 806 N N 0.333 118.923 118.700 -0.182 0.000 2.166 806 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 806 N C 1.811 177.208 175.510 -0.190 0.000 1.019 806 N CA 1.252 54.173 53.050 -0.215 0.000 0.856 806 N CB -0.621 37.816 38.487 -0.084 0.000 0.993 806 N HN 0.369 nan 8.380 nan 0.000 0.426 807 Q N 0.220 119.956 119.800 -0.107 0.000 2.119 807 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 807 Q C 1.791 177.763 176.000 -0.047 0.000 0.972 807 Q CA 1.023 56.785 55.803 -0.069 0.000 0.847 807 Q CB -0.608 28.104 28.738 -0.043 0.000 0.903 807 Q HN 0.388 nan 8.270 nan 0.000 0.433 808 F N -0.042 119.801 119.950 -0.179 0.000 2.102 808 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 808 F C 1.555 177.173 175.800 -0.303 0.000 1.105 808 F CA 1.198 59.093 58.000 -0.175 0.000 1.239 808 F CB -0.209 38.710 39.000 -0.134 0.000 0.991 808 F HN 0.099 nan 8.300 nan 0.000 0.474 809 I N 0.790 121.043 120.570 -0.528 0.000 2.226 809 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 809 I C 2.262 178.173 176.117 -0.343 0.000 1.100 809 I CA 1.389 62.360 61.300 -0.548 0.000 1.374 809 I CB -1.406 36.294 38.000 -0.501 0.000 1.057 809 I HN 0.230 nan 8.210 nan 0.000 0.413 810 K N 0.740 120.992 120.400 -0.247 0.000 2.097 810 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 810 K C 2.180 178.684 176.600 -0.159 0.000 1.049 810 K CA 1.512 57.697 56.287 -0.169 0.000 0.933 810 K CB -0.141 32.286 32.500 -0.123 0.000 0.717 810 K HN 0.292 nan 8.250 nan 0.000 0.442 811 A N 1.703 124.435 122.820 -0.148 0.000 1.930 811 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 811 A C 1.795 179.355 177.584 -0.040 0.000 1.175 811 A CA 1.266 53.290 52.037 -0.022 0.000 0.627 811 A CB -0.396 18.628 19.000 0.042 0.000 0.815 811 A HN 0.272 nan 8.150 nan 0.000 0.443 812 N N -0.516 118.040 118.700 -0.240 0.000 2.188 812 N HA -0.174 4.565 4.740 -0.002 0.000 0.184 812 N C 1.844 177.310 175.510 -0.072 0.000 1.018 812 N CA 1.504 54.454 53.050 -0.166 0.000 0.858 812 N CB -0.132 38.188 38.487 -0.278 0.000 0.989 812 N HN 0.777 nan 8.380 nan 0.000 0.426 813 E N 1.445 121.577 120.200 -0.113 0.000 2.107 813 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 813 E C 1.927 178.454 176.600 -0.122 0.000 0.982 813 E CA 0.866 57.212 56.400 -0.089 0.000 0.809 813 E CB 0.134 29.775 29.700 -0.099 0.000 0.756 813 E HN 0.176 nan 8.360 nan 0.000 0.459 814 K N -0.704 119.573 120.400 -0.205 0.000 2.057 814 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 814 K C 1.263 177.610 176.600 -0.421 0.000 1.050 814 K CA 1.487 57.538 56.287 -0.394 0.000 0.935 814 K CB -0.002 32.101 32.500 -0.660 0.000 0.715 814 K HN 0.209 nan 8.250 nan 0.000 0.439 815 Y N -0.580 119.689 120.300 -0.051 0.000 2.442 815 Y HA 0.288 4.837 4.550 -0.002 0.000 0.250 815 Y C 0.659 176.541 175.900 -0.030 0.000 1.113 815 Y CA -0.043 58.034 58.100 -0.037 0.000 1.273 815 Y CB 1.324 39.763 38.460 -0.036 0.000 1.138 815 Y HN 0.238 nan 8.280 nan 0.000 0.522 816 G N 0.850 109.707 108.800 0.096 0.000 2.733 816 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.686 816 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.686 816 G C 0.252 175.187 174.900 0.058 0.000 1.373 816 G CA -0.183 44.951 45.100 0.058 0.000 0.838 816 G HN 0.284 nan 8.290 nan 0.000 0.588 817 R N -0.069 120.445 120.500 0.024 0.000 2.105 817 R HA -0.107 4.232 4.340 -0.002 0.000 0.239 817 R C 2.023 178.294 176.300 -0.048 0.000 1.135 817 R CA 2.206 58.296 56.100 -0.016 0.000 0.967 817 R CB -0.144 30.010 30.300 -0.244 0.000 0.861 817 R HN 0.640 nan 8.270 nan 0.000 0.442 818 D N -0.027 120.340 120.400 -0.055 0.000 2.194 818 D HA -0.115 4.524 4.640 -0.002 0.000 0.204 818 D C 0.339 176.629 176.300 -0.015 0.000 0.964 818 D CA 0.842 54.811 54.000 -0.053 0.000 0.846 818 D CB -0.239 40.529 40.800 -0.053 0.000 0.962 818 D HN 0.089 nan 8.370 nan 0.000 0.490 819 D N 0.794 121.197 120.400 0.005 0.000 2.801 819 D HA -0.029 4.610 4.640 -0.002 0.000 0.232 819 D C 1.228 177.507 176.300 -0.033 0.000 1.128 819 D CA -0.229 53.766 54.000 -0.009 0.000 1.003 819 D CB -0.229 40.583 40.800 0.020 0.000 1.110 819 D HN -0.044 nan 8.370 nan 0.000 0.477 820 I N 1.005 121.572 120.570 -0.005 0.000 2.439 820 I HA -0.165 4.004 4.170 -0.002 0.000 0.251 820 I C 1.256 177.364 176.117 -0.016 0.000 1.139 820 I CA 1.073 62.390 61.300 0.027 0.000 1.438 820 I CB -0.006 38.037 38.000 0.073 0.000 1.085 820 I HN 0.043 nan 8.210 nan 0.000 0.427 821 D N 0.726 121.098 120.400 -0.047 0.000 2.116 821 D HA -0.203 4.436 4.640 -0.002 0.000 0.193 821 D C 1.880 178.091 176.300 -0.149 0.000 0.998 821 D CA 1.311 55.268 54.000 -0.071 0.000 0.836 821 D CB -0.399 40.361 40.800 -0.068 0.000 0.951 821 D HN 0.380 nan 8.370 nan 0.000 0.449 822 N N 0.151 118.677 118.700 -0.289 0.000 2.250 822 N HA 0.012 4.751 4.740 -0.002 0.000 0.181 822 N C 2.103 177.279 175.510 -0.558 0.000 1.017 822 N CA 0.191 52.880 53.050 -0.603 0.000 0.866 822 N CB -0.048 37.724 38.487 -1.192 0.000 0.985 822 N HN 0.246 nan 8.380 nan 0.000 0.429 823 I N 1.258 121.640 120.570 -0.313 0.000 2.208 823 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 823 I C 2.139 178.277 176.117 0.034 0.000 1.097 823 I CA 1.034 62.303 61.300 -0.052 0.000 1.363 823 I CB -0.232 37.786 38.000 0.031 0.000 1.051 823 I HN 0.047 nan 8.210 nan 0.000 0.413 824 A N 0.244 123.081 122.820 0.028 0.000 2.121 824 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 824 A C 2.078 179.689 177.584 0.044 0.000 1.154 824 A CA 1.178 53.266 52.037 0.084 0.000 0.679 824 A CB -0.292 18.754 19.000 0.077 0.000 0.795 824 A HN 0.368 nan 8.150 nan 0.000 0.458 825 K N -1.023 119.370 120.400 -0.012 0.000 2.358 825 K HA 0.064 4.383 4.320 -0.002 0.000 0.197 825 K C -0.019 176.580 176.600 -0.002 0.000 1.025 825 K CA 0.405 56.680 56.287 -0.019 0.000 1.104 825 K CB 0.313 32.781 32.500 -0.054 0.000 0.855 825 K HN 0.224 nan 8.250 nan 0.000 0.531 826 D N 0.635 121.050 120.400 0.025 0.000 2.538 826 D HA 0.054 4.693 4.640 -0.002 0.000 0.231 826 D C -1.113 175.217 176.300 0.050 0.000 1.229 826 D CA 0.048 54.085 54.000 0.062 0.000 0.828 826 D CB 0.733 41.626 40.800 0.156 0.000 1.035 826 D HN -0.234 nan 8.370 nan 0.000 0.495 827 V N 1.594 121.526 119.914 0.029 0.000 2.284 827 V HA 0.207 4.326 4.120 -0.002 0.000 0.274 827 V C 0.216 176.254 176.094 -0.092 0.000 1.023 827 V CA -1.042 61.245 62.300 -0.021 0.000 0.808 827 V CB 1.217 33.043 31.823 0.006 0.000 1.035 827 V HN 0.084 nan 8.190 nan 0.000 0.445 828 E N 3.268 123.417 120.200 -0.084 0.000 2.558 828 E HA 0.239 4.588 4.350 -0.002 0.000 0.255 828 E C 1.370 177.887 176.600 -0.139 0.000 0.968 828 E CA 1.259 57.605 56.400 -0.090 0.000 0.939 828 E CB 0.350 30.009 29.700 -0.069 0.000 0.921 828 E HN 1.027 nan 8.360 nan 0.000 0.477 829 G N 3.963 112.691 108.800 -0.119 0.000 2.179 829 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 829 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 829 G C -0.147 174.647 174.900 -0.177 0.000 0.977 829 G CA 0.220 45.238 45.100 -0.136 0.000 0.641 829 G HN 0.445 nan 8.290 nan 0.000 0.533 830 K N 1.222 121.505 120.400 -0.195 0.000 2.274 830 K HA 0.520 4.839 4.320 -0.002 0.000 0.262 830 K C 0.322 176.883 176.600 -0.065 0.000 0.961 830 K CA -0.457 55.715 56.287 -0.192 0.000 0.833 830 K CB 1.513 33.806 32.500 -0.346 0.000 1.102 830 K HN 0.094 nan 8.250 nan 0.000 0.436 831 T N 3.886 118.428 114.554 -0.019 0.000 2.908 831 T HA -0.000 4.349 4.350 -0.002 0.000 0.325 831 T C -1.390 173.345 174.700 0.057 0.000 1.092 831 T CA -0.753 61.361 62.100 0.022 0.000 1.125 831 T CB 0.386 69.277 68.868 0.038 0.000 1.016 831 T HN 0.269 nan 8.240 nan 0.000 0.550 832 P HA -0.118 nan 4.420 nan 0.000 0.215 832 P C 1.442 178.804 177.300 0.103 0.000 1.153 832 P CA 0.942 64.086 63.100 0.073 0.000 0.853 832 P CB 0.105 31.832 31.700 0.045 0.000 0.788 833 E N 0.396 120.652 120.200 0.093 0.000 2.097 833 E HA -0.267 4.082 4.350 -0.002 0.000 0.196 833 E C 1.746 178.445 176.600 0.165 0.000 1.000 833 E CA 1.431 57.897 56.400 0.111 0.000 0.804 833 E CB -0.329 29.424 29.700 0.089 0.000 0.740 833 E HN 0.278 nan 8.360 nan 0.000 0.454 834 E N -0.214 120.097 120.200 0.185 0.000 2.106 834 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 834 E C 2.182 179.020 176.600 0.397 0.000 0.984 834 E CA 1.269 57.843 56.400 0.290 0.000 0.806 834 E CB 0.185 30.028 29.700 0.238 0.000 0.750 834 E HN 0.166 nan 8.360 nan 0.000 0.458 835 V N 1.067 121.180 119.914 0.333 0.000 2.453 835 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 835 V C 2.141 178.412 176.094 0.296 0.000 1.048 835 V CA 1.302 63.837 62.300 0.392 0.000 1.049 835 V CB -0.303 31.721 31.823 0.336 0.000 0.672 835 V HN 0.245 nan 8.190 nan 0.000 0.457 836 I N -0.189 120.519 120.570 0.229 0.000 2.252 836 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 836 I C 2.567 178.784 176.117 0.166 0.000 1.102 836 I CA 1.529 62.941 61.300 0.187 0.000 1.385 836 I CB -0.320 37.764 38.000 0.141 0.000 1.064 836 I HN 0.336 nan 8.210 nan 0.000 0.414 837 E N 0.016 120.330 120.200 0.191 0.000 2.038 837 E HA -0.299 4.050 4.350 -0.002 0.000 0.195 837 E C 2.142 178.831 176.600 0.147 0.000 1.000 837 E CA 1.805 58.330 56.400 0.209 0.000 0.803 837 E CB -0.246 29.644 29.700 0.318 0.000 0.750 837 E HN 0.455 nan 8.360 nan 0.000 0.448 838 Y N 1.801 122.031 120.300 -0.116 0.000 2.128 838 Y HA -0.298 4.251 4.550 -0.002 0.000 0.284 838 Y C 2.161 177.771 175.900 -0.484 0.000 1.154 838 Y CA 2.139 59.784 58.100 -0.758 0.000 1.149 838 Y CB -0.460 37.245 38.460 -1.259 0.000 0.976 838 Y HN 0.026 nan 8.280 nan 0.000 0.505 839 N N 0.103 118.687 118.700 -0.193 0.000 2.094 839 N HA -0.225 4.514 4.740 -0.002 0.000 0.191 839 N C 1.845 177.446 175.510 0.152 0.000 1.023 839 N CA 1.841 54.953 53.050 0.104 0.000 0.857 839 N CB -0.551 38.178 38.487 0.404 0.000 1.013 839 N HN 0.458 nan 8.380 nan 0.000 0.426 840 A N -0.369 122.497 122.820 0.077 0.000 1.930 840 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 840 A C 2.334 179.887 177.584 -0.051 0.000 1.175 840 A CA 1.446 53.533 52.037 0.083 0.000 0.627 840 A CB -0.618 18.421 19.000 0.064 0.000 0.815 840 A HN 0.207 nan 8.150 nan 0.000 0.443 841 V N -1.285 118.494 119.914 -0.225 0.000 2.488 841 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 841 V C 2.182 177.838 176.094 -0.730 0.000 1.046 841 V CA 1.664 63.721 62.300 -0.405 0.000 1.053 841 V CB -0.968 30.676 31.823 -0.299 0.000 0.679 841 V HN 0.626 nan 8.190 nan 0.000 0.458 842 F N 0.428 119.827 119.950 -0.918 0.000 2.043 842 F HA -0.260 4.266 4.527 -0.002 0.000 0.297 842 F C 2.068 177.561 175.800 -0.511 0.000 1.121 842 F CA 2.044 59.556 58.000 -0.814 0.000 1.199 842 F CB -0.544 38.002 39.000 -0.757 0.000 0.968 842 F HN 0.163 nan 8.300 nan 0.000 0.478 843 W N 0.892 122.091 121.300 -0.167 0.000 2.374 843 W HA -0.146 4.513 4.660 -0.002 0.000 0.288 843 W C 2.628 178.998 176.519 -0.248 0.000 1.218 843 W CA 1.369 58.609 57.345 -0.174 0.000 1.245 843 W CB -0.525 28.967 29.460 0.054 0.000 1.126 843 W HN 0.205 nan 8.180 nan 0.000 0.545 844 E N 0.530 120.679 120.200 -0.085 0.000 2.072 844 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 844 E C 1.699 178.167 176.600 -0.221 0.000 0.985 844 E CA 0.990 57.313 56.400 -0.128 0.000 0.801 844 E CB -0.010 29.611 29.700 -0.131 0.000 0.750 844 E HN 0.197 nan 8.360 nan 0.000 0.452 845 R N -0.147 120.098 120.500 -0.424 0.000 2.565 845 R HA 0.108 4.447 4.340 -0.002 0.000 0.347 845 R C 2.085 178.241 176.300 -0.240 0.000 1.010 845 R CA 0.432 56.324 56.100 -0.346 0.000 1.126 845 R CB 0.280 30.254 30.300 -0.543 0.000 1.331 845 R HN 0.361 nan 8.270 nan 0.000 0.552 846 C N -0.943 118.105 119.300 -0.420 0.000 2.419 846 C HA -0.005 4.454 4.460 -0.002 0.000 0.283 846 C C 2.149 177.048 174.990 -0.151 0.000 1.373 846 C CA 0.513 59.267 59.018 -0.440 0.000 1.781 846 C CB -1.115 25.989 27.740 -1.060 0.000 1.886 846 C HN 0.193 nan 8.230 nan 0.000 0.520 847 T N 1.236 115.733 114.554 -0.094 0.000 2.977 847 T HA -0.117 4.232 4.350 -0.002 0.000 0.271 847 T C 1.510 176.216 174.700 0.010 0.000 1.105 847 T CA 1.707 63.793 62.100 -0.025 0.000 1.116 847 T CB -0.385 68.476 68.868 -0.012 0.000 0.878 847 T HN 0.736 nan 8.240 nan 0.000 0.509 848 E N 0.444 120.668 120.200 0.039 0.000 2.418 848 E HA 0.072 4.421 4.350 -0.002 0.000 0.197 848 E C 0.123 176.734 176.600 0.018 0.000 1.026 848 E CA 0.215 56.653 56.400 0.064 0.000 0.862 848 E CB -0.067 29.719 29.700 0.143 0.000 0.799 848 E HN 0.483 nan 8.360 nan 0.000 0.518 849 L N 1.446 122.671 121.223 0.004 0.000 2.331 849 L HA -0.001 4.338 4.340 -0.002 0.000 0.278 849 L C 1.719 178.575 176.870 -0.022 0.000 1.106 849 L CA -0.155 54.655 54.840 -0.050 0.000 0.824 849 L CB 1.209 43.275 42.059 0.011 0.000 1.142 849 L HN 0.001 nan 8.230 nan 0.000 0.443 850 Q N 1.562 121.328 119.800 -0.058 0.000 2.135 850 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 850 Q C 1.068 177.082 176.000 0.024 0.000 0.981 850 Q CA 2.025 57.823 55.803 -0.008 0.000 0.856 850 Q CB -0.083 28.645 28.738 -0.018 0.000 0.902 850 Q HN 0.743 nan 8.270 nan 0.000 0.425 851 D N -0.867 119.557 120.400 0.039 0.000 2.358 851 D HA 0.085 4.724 4.640 -0.002 0.000 0.224 851 D C 1.295 177.653 176.300 0.096 0.000 1.123 851 D CA 0.049 54.092 54.000 0.072 0.000 0.833 851 D CB 0.090 40.948 40.800 0.097 0.000 0.946 851 D HN 0.410 nan 8.370 nan 0.000 0.505 852 I N 1.457 122.077 120.570 0.083 0.000 2.264 852 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 852 I C 2.001 178.170 176.117 0.087 0.000 1.111 852 I CA 1.519 62.873 61.300 0.090 0.000 1.382 852 I CB 0.051 38.082 38.000 0.051 0.000 1.060 852 I HN -0.065 nan 8.210 nan 0.000 0.418 853 E N 0.307 120.548 120.200 0.069 0.000 2.038 853 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 853 E C 2.354 178.995 176.600 0.068 0.000 1.000 853 E CA 1.262 57.700 56.400 0.064 0.000 0.803 853 E CB -0.635 29.096 29.700 0.051 0.000 0.750 853 E HN 0.521 nan 8.360 nan 0.000 0.448 854 R N 0.783 121.323 120.500 0.067 0.000 2.075 854 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 854 R C 2.495 178.838 176.300 0.070 0.000 1.126 854 R CA 0.890 57.027 56.100 0.061 0.000 0.963 854 R CB -0.289 30.045 30.300 0.057 0.000 0.858 854 R HN 0.138 nan 8.270 nan 0.000 0.435 855 I N 0.746 121.375 120.570 0.097 0.000 2.179 855 I HA -0.316 3.853 4.170 -0.002 0.000 0.242 855 I C 2.403 178.586 176.117 0.110 0.000 1.088 855 I CA 1.090 62.456 61.300 0.109 0.000 1.357 855 I CB -0.168 37.947 38.000 0.193 0.000 1.051 855 I HN 0.189 nan 8.210 nan 0.000 0.409 856 M N 0.220 119.895 119.600 0.126 0.000 2.132 856 M HA -0.088 4.391 4.480 -0.002 0.000 0.263 856 M C 2.470 178.835 176.300 0.108 0.000 1.065 856 M CA 1.848 57.235 55.300 0.146 0.000 1.122 856 M CB -1.966 30.720 32.600 0.143 0.000 1.365 856 M HN 0.327 nan 8.290 nan 0.000 0.411 857 G N -0.488 108.359 108.800 0.079 0.000 2.440 857 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 857 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 857 G C 1.503 176.430 174.900 0.045 0.000 1.154 857 G CA 0.983 46.117 45.100 0.057 0.000 0.767 857 G HN 0.577 nan 8.290 nan 0.000 0.552 858 Q N -0.267 119.557 119.800 0.040 0.000 2.084 858 Q HA -0.028 4.311 4.340 -0.002 0.000 0.202 858 Q C 2.549 178.560 176.000 0.018 0.000 0.978 858 Q CA 1.064 56.878 55.803 0.017 0.000 0.844 858 Q CB -0.175 28.564 28.738 0.001 0.000 0.898 858 Q HN 0.568 nan 8.270 nan 0.000 0.426 859 I N 0.422 121.020 120.570 0.048 0.000 2.286 859 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 859 I C 2.042 178.200 176.117 0.068 0.000 1.104 859 I CA 1.166 62.505 61.300 0.066 0.000 1.397 859 I CB -0.138 37.957 38.000 0.157 0.000 1.072 859 I HN 0.243 nan 8.210 nan 0.000 0.417 860 E N 0.503 120.751 120.200 0.079 0.000 2.110 860 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 860 E C 2.322 178.943 176.600 0.034 0.000 0.988 860 E CA 1.015 57.451 56.400 0.060 0.000 0.804 860 E CB -0.044 29.694 29.700 0.063 0.000 0.745 860 E HN 0.323 nan 8.360 nan 0.000 0.458 861 R N -0.181 120.335 120.500 0.027 0.000 2.081 861 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 861 R C 2.439 178.741 176.300 0.003 0.000 1.131 861 R CA 1.234 57.342 56.100 0.013 0.000 0.960 861 R CB -0.363 29.942 30.300 0.009 0.000 0.856 861 R HN 0.220 nan 8.270 nan 0.000 0.436 862 G N 0.306 109.103 108.800 -0.004 0.000 2.408 862 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 862 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 862 G C 1.072 175.966 174.900 -0.011 0.000 1.150 862 G CA 0.469 45.556 45.100 -0.022 0.000 0.776 862 G HN 0.339 nan 8.290 nan 0.000 0.542 863 E N 0.025 120.229 120.200 0.006 0.000 2.107 863 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 863 E C 2.736 179.343 176.600 0.011 0.000 0.982 863 E CA 0.501 56.908 56.400 0.011 0.000 0.809 863 E CB -0.203 29.508 29.700 0.020 0.000 0.756 863 E HN 0.383 nan 8.360 nan 0.000 0.459 864 G N 1.419 110.227 108.800 0.013 0.000 2.422 864 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.218 864 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.218 864 G C 1.454 176.364 174.900 0.016 0.000 1.146 864 G CA 0.569 45.677 45.100 0.014 0.000 0.769 864 G HN 0.108 nan 8.290 nan 0.000 0.547 865 K N -0.321 120.085 120.400 0.011 0.000 2.103 865 K HA 0.146 4.465 4.320 -0.002 0.000 0.204 865 K C 2.407 179.020 176.600 0.022 0.000 1.052 865 K CA 0.497 56.793 56.287 0.015 0.000 0.945 865 K CB -0.130 32.370 32.500 -0.001 0.000 0.722 865 K HN 0.297 nan 8.250 nan 0.000 0.443 866 I N 1.004 121.581 120.570 0.012 0.000 2.226 866 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 866 I C 2.545 178.684 176.117 0.036 0.000 1.100 866 I CA 1.149 62.461 61.300 0.020 0.000 1.374 866 I CB -0.068 37.941 38.000 0.015 0.000 1.057 866 I HN 0.109 nan 8.210 nan 0.000 0.413 867 Q N 0.584 120.401 119.800 0.028 0.000 2.084 867 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 867 Q C 2.214 178.235 176.000 0.036 0.000 0.978 867 Q CA 1.569 57.388 55.803 0.027 0.000 0.844 867 Q CB -0.177 28.571 28.738 0.016 0.000 0.898 867 Q HN 0.137 nan 8.270 nan 0.000 0.426 868 R N 0.272 120.796 120.500 0.040 0.000 2.083 868 R HA -0.088 4.251 4.340 -0.002 0.000 0.237 868 R C 2.133 178.485 176.300 0.087 0.000 1.137 868 R CA 2.056 58.185 56.100 0.048 0.000 0.951 868 R CB -0.491 29.838 30.300 0.048 0.000 0.851 868 R HN 0.276 nan 8.270 nan 0.000 0.434 869 R N -0.024 120.557 120.500 0.134 0.000 2.096 869 R HA -0.135 4.204 4.340 -0.002 0.000 0.240 869 R C 2.245 178.689 176.300 0.240 0.000 1.139 869 R CA 1.979 58.233 56.100 0.257 0.000 0.952 869 R CB -0.472 29.931 30.300 0.172 0.000 0.854 869 R HN 0.314 nan 8.270 nan 0.000 0.436 870 L N 0.169 121.469 121.223 0.128 0.000 2.083 870 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 870 L C 2.536 179.432 176.870 0.044 0.000 1.083 870 L CA 1.362 56.256 54.840 0.091 0.000 0.752 870 L CB -0.262 41.830 42.059 0.055 0.000 0.899 870 L HN 0.237 nan 8.230 nan 0.000 0.433 871 S N -0.057 115.654 115.700 0.019 0.000 2.368 871 S HA -0.108 4.361 4.470 -0.002 0.000 0.224 871 S C 1.933 176.485 174.600 -0.080 0.000 1.029 871 S CA 1.141 59.328 58.200 -0.022 0.000 0.988 871 S CB -0.179 63.010 63.200 -0.018 0.000 0.838 871 S HN 0.284 nan 8.310 nan 0.000 0.462 872 I N 1.311 121.805 120.570 -0.127 0.000 2.202 872 I HA -0.199 3.970 4.170 -0.002 0.000 0.242 872 I C 2.541 178.380 176.117 -0.463 0.000 1.091 872 I CA 1.184 62.277 61.300 -0.345 0.000 1.368 872 I CB -0.311 37.404 38.000 -0.476 0.000 1.058 872 I HN 0.238 nan 8.210 nan 0.000 0.410 873 K N 1.475 121.675 120.400 -0.333 0.000 2.044 873 K HA -0.284 4.035 4.320 -0.002 0.000 0.210 873 K C 2.248 178.822 176.600 -0.043 0.000 1.049 873 K CA 1.876 58.109 56.287 -0.090 0.000 0.927 873 K CB -0.092 32.538 32.500 0.217 0.000 0.713 873 K HN 0.092 nan 8.250 nan 0.000 0.443 874 K N -0.176 120.204 120.400 -0.034 0.000 2.026 874 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 874 K C 2.005 178.568 176.600 -0.060 0.000 1.048 874 K CA 1.396 57.666 56.287 -0.027 0.000 0.929 874 K CB -0.222 32.265 32.500 -0.022 0.000 0.713 874 K HN 0.254 nan 8.250 nan 0.000 0.439 875 A N 1.245 124.007 122.820 -0.096 0.000 1.877 875 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 875 A C 2.146 179.654 177.584 -0.127 0.000 1.186 875 A CA 1.320 53.293 52.037 -0.107 0.000 0.620 875 A CB -0.629 18.301 19.000 -0.117 0.000 0.822 875 A HN 0.319 nan 8.150 nan 0.000 0.443 876 L N -0.552 120.573 121.223 -0.163 0.000 2.046 876 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 876 L C 2.168 178.920 176.870 -0.197 0.000 1.077 876 L CA 1.490 56.223 54.840 -0.179 0.000 0.747 876 L CB -0.707 41.263 42.059 -0.149 0.000 0.896 876 L HN 0.304 nan 8.230 nan 0.000 0.432 877 D N -0.423 119.934 120.400 -0.072 0.000 2.097 877 D HA -0.237 4.402 4.640 -0.002 0.000 0.195 877 D C 2.125 178.382 176.300 -0.072 0.000 0.989 877 D CA 1.110 55.096 54.000 -0.023 0.000 0.827 877 D CB -0.127 40.716 40.800 0.071 0.000 0.966 877 D HN 0.319 nan 8.370 nan 0.000 0.456 878 Q N 0.246 120.005 119.800 -0.068 0.000 2.084 878 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 878 Q C 1.985 177.929 176.000 -0.093 0.000 0.978 878 Q CA 1.602 57.363 55.803 -0.071 0.000 0.844 878 Q CB 0.087 28.786 28.738 -0.065 0.000 0.898 878 Q HN -0.039 nan 8.270 nan 0.000 0.426 879 K N 0.032 120.372 120.400 -0.100 0.000 2.002 879 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 879 K C 1.955 178.538 176.600 -0.028 0.000 1.048 879 K CA 1.750 57.995 56.287 -0.070 0.000 0.930 879 K CB -0.159 32.300 32.500 -0.068 0.000 0.714 879 K HN 0.182 nan 8.250 nan 0.000 0.438 880 M N 1.093 120.626 119.600 -0.111 0.000 2.149 880 M HA -0.125 4.354 4.480 -0.002 0.000 0.261 880 M C 2.218 178.522 176.300 0.006 0.000 1.064 880 M CA 2.024 57.275 55.300 -0.082 0.000 1.102 880 M CB -1.421 30.962 32.600 -0.362 0.000 1.369 880 M HN 0.400 nan 8.290 nan 0.000 0.408 881 S N 0.056 115.725 115.700 -0.052 0.000 2.469 881 S HA -0.090 4.379 4.470 -0.002 0.000 0.238 881 S C 1.783 176.322 174.600 -0.103 0.000 0.998 881 S CA 0.633 58.806 58.200 -0.046 0.000 0.957 881 S CB -0.461 62.712 63.200 -0.045 0.000 0.764 881 S HN 0.519 nan 8.310 nan 0.000 0.514 882 R N -0.294 120.070 120.500 -0.228 0.000 2.323 882 R HA 0.188 4.527 4.340 -0.002 0.000 0.198 882 R C -0.645 175.284 176.300 -0.619 0.000 0.988 882 R CA 0.383 56.202 56.100 -0.468 0.000 1.041 882 R CB -0.045 29.849 30.300 -0.678 0.000 0.926 882 R HN 0.504 nan 8.270 nan 0.000 0.476 883 Y N -1.399 118.887 120.300 -0.023 0.000 2.425 883 Y HA 0.271 4.820 4.550 -0.002 0.000 0.344 883 Y C 0.912 176.820 175.900 0.013 0.000 0.969 883 Y CA -1.270 56.828 58.100 -0.003 0.000 1.052 883 Y CB 1.467 39.925 38.460 -0.005 0.000 1.215 883 Y HN -0.366 nan 8.280 nan 0.000 0.451 884 R N 2.225 122.823 120.500 0.164 0.000 2.092 884 R HA 0.152 4.491 4.340 -0.002 0.000 0.231 884 R C 0.038 176.420 176.300 0.136 0.000 1.119 884 R CA 1.375 57.543 56.100 0.114 0.000 0.970 884 R CB -0.082 30.263 30.300 0.075 0.000 0.864 884 R HN 0.724 nan 8.270 nan 0.000 0.440 885 A N -0.134 122.788 122.820 0.169 0.000 3.082 885 A HA 0.392 4.711 4.320 -0.002 0.000 0.328 885 A C -2.177 175.530 177.584 0.206 0.000 1.089 885 A CA -1.239 50.912 52.037 0.189 0.000 0.802 885 A CB 0.988 20.065 19.000 0.128 0.000 1.138 885 A HN 0.081 nan 8.150 nan 0.000 0.474 886 P HA -0.173 nan 4.420 nan 0.000 0.216 886 P C 1.189 178.442 177.300 -0.078 0.000 1.150 886 P CA 1.226 64.299 63.100 -0.046 0.000 0.837 886 P CB -0.056 31.607 31.700 -0.063 0.000 0.786 887 F N -0.978 118.985 119.950 0.021 0.000 2.333 887 F HA -0.144 4.382 4.527 -0.002 0.000 0.300 887 F C 2.238 177.992 175.800 -0.078 0.000 1.083 887 F CA 1.472 59.462 58.000 -0.017 0.000 1.395 887 F CB -0.715 38.286 39.000 0.002 0.000 1.056 887 F HN 0.095 nan 8.300 nan 0.000 0.529 888 H N -2.113 117.050 119.070 0.155 0.000 2.516 888 H HA 0.097 4.651 4.556 -0.002 0.000 0.284 888 H C 1.603 176.927 175.328 -0.006 0.000 0.999 888 H CA 0.833 56.928 56.048 0.078 0.000 1.303 888 H CB 0.082 29.889 29.762 0.075 0.000 1.452 888 H HN 0.222 nan 8.280 nan 0.000 0.530 889 Q N 0.006 119.819 119.800 0.022 0.000 2.350 889 Q HA 0.176 4.515 4.340 -0.002 0.000 0.225 889 Q C 0.050 175.773 176.000 -0.462 0.000 0.878 889 Q CA -0.216 55.528 55.803 -0.099 0.000 0.935 889 Q CB 1.028 29.787 28.738 0.034 0.000 1.099 889 Q HN 0.263 nan 8.270 nan 0.000 0.527 890 L N 2.491 123.289 121.223 -0.708 0.000 2.513 890 L HA 0.064 4.403 4.340 -0.002 0.000 0.272 890 L C -0.597 176.018 176.870 -0.425 0.000 1.187 890 L CA 0.071 54.289 54.840 -1.037 0.000 0.895 890 L CB 0.347 42.008 42.059 -0.664 0.000 1.147 890 L HN -0.028 nan 8.230 nan 0.000 0.483 891 R N 5.183 125.530 120.500 -0.254 0.000 2.711 891 R HA 0.575 4.914 4.340 -0.002 0.000 0.284 891 R C -1.210 175.041 176.300 -0.081 0.000 0.968 891 R CA -0.939 55.122 56.100 -0.064 0.000 0.924 891 R CB 1.682 32.002 30.300 0.033 0.000 1.162 891 R HN 0.453 nan 8.270 nan 0.000 0.465 892 L N 1.070 122.183 121.223 -0.183 0.000 2.331 892 L HA 0.315 4.654 4.340 -0.002 0.000 0.275 892 L C 0.291 176.917 176.870 -0.406 0.000 1.022 892 L CA -0.444 54.160 54.840 -0.393 0.000 0.812 892 L CB 1.641 43.224 42.059 -0.793 0.000 1.257 892 L HN 0.441 nan 8.230 nan 0.000 0.435 893 Q N 1.878 121.497 119.800 -0.300 0.000 2.377 893 Q HA 0.208 4.547 4.340 -0.002 0.000 0.249 893 Q C 0.121 175.997 176.000 -0.206 0.000 1.005 893 Q CA -0.007 55.693 55.803 -0.172 0.000 0.912 893 Q CB 0.345 29.036 28.738 -0.078 0.000 1.223 893 Q HN 0.545 nan 8.270 nan 0.000 0.459 894 Y N 2.982 123.287 120.300 0.008 0.000 2.448 894 Y HA 0.228 4.777 4.550 -0.002 0.000 0.289 894 Y C 2.059 177.961 175.900 0.004 0.000 1.114 894 Y CA 0.847 58.950 58.100 0.006 0.000 1.235 894 Y CB 0.187 38.653 38.460 0.011 0.000 1.045 894 Y HN 1.029 nan 8.280 nan 0.000 0.554 895 G N 1.047 109.934 108.800 0.146 0.000 2.651 895 G HA2 -0.537 3.422 3.960 -0.002 0.000 0.315 895 G HA3 -0.537 3.422 3.960 -0.002 0.000 0.315 895 G C 0.997 175.955 174.900 0.097 0.000 1.258 895 G CA 0.970 46.125 45.100 0.091 0.000 1.002 895 G HN 0.553 nan 8.290 nan 0.000 0.551 896 N N 0.538 119.279 118.700 0.070 0.000 2.280 896 N HA 0.437 5.176 4.740 -0.002 0.000 0.192 896 N C 1.631 177.174 175.510 0.054 0.000 1.109 896 N CA 1.647 54.727 53.050 0.051 0.000 0.855 896 N CB -0.509 37.998 38.487 0.033 0.000 0.974 896 N HN 1.713 nan 8.380 nan 0.000 0.482 897 N N 0.220 118.972 118.700 0.087 0.000 2.235 897 N HA 0.086 4.824 4.740 -0.002 0.000 0.209 897 N C 1.423 176.999 175.510 0.110 0.000 1.122 897 N CA 0.417 53.519 53.050 0.087 0.000 0.845 897 N CB -0.331 38.206 38.487 0.084 0.000 1.004 897 N HN 0.608 nan 8.380 nan 0.000 0.499 898 K N 0.269 120.710 120.400 0.068 0.000 2.063 898 K HA 0.064 4.383 4.320 -0.002 0.000 0.208 898 K C 1.249 177.803 176.600 -0.077 0.000 1.048 898 K CA 1.229 57.437 56.287 -0.132 0.000 0.928 898 K CB -0.468 31.741 32.500 -0.484 0.000 0.713 898 K HN 0.623 nan 8.250 nan 0.000 0.442 899 G N 0.383 109.164 108.800 -0.031 0.000 2.796 899 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.226 899 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.226 899 G C -0.193 174.686 174.900 -0.035 0.000 1.381 899 G CA 0.013 45.113 45.100 -0.001 0.000 0.867 899 G HN 0.219 nan 8.290 nan 0.000 0.552 900 K N 0.241 120.627 120.400 -0.024 0.000 2.358 900 K HA 0.180 4.499 4.320 -0.002 0.000 0.200 900 K C 1.558 178.084 176.600 -0.123 0.000 1.030 900 K CA 0.220 56.468 56.287 -0.066 0.000 1.097 900 K CB 0.327 32.795 32.500 -0.053 0.000 0.862 900 K HN 0.413 nan 8.250 nan 0.000 0.534 901 N N -0.378 118.251 118.700 -0.117 0.000 2.571 901 N HA 0.031 4.770 4.740 -0.002 0.000 0.195 901 N C -0.002 175.190 175.510 -0.529 0.000 1.040 901 N CA 0.438 53.273 53.050 -0.358 0.000 0.890 901 N CB 0.330 38.715 38.487 -0.169 0.000 1.233 901 N HN 0.051 nan 8.380 nan 0.000 0.435 902 Y N 1.098 121.317 120.300 -0.135 0.000 2.376 902 Y HA 0.260 4.809 4.550 -0.002 0.000 0.325 902 Y C 1.127 176.997 175.900 -0.051 0.000 1.199 902 Y CA -0.657 57.439 58.100 -0.006 0.000 1.206 902 Y CB 1.195 39.721 38.460 0.110 0.000 1.229 902 Y HN -0.103 nan 8.280 nan 0.000 0.480 903 T N -2.558 112.099 114.554 0.172 0.000 2.948 903 T HA 0.262 4.611 4.350 -0.002 0.000 0.285 903 T C 0.802 175.606 174.700 0.173 0.000 1.019 903 T CA -0.780 61.382 62.100 0.104 0.000 1.013 903 T CB 1.598 70.524 68.868 0.096 0.000 1.117 903 T HN 0.774 nan 8.240 nan 0.000 0.533 904 E N -0.246 120.044 120.200 0.149 0.000 2.152 904 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 904 E C 1.778 178.499 176.600 0.203 0.000 0.983 904 E CA 0.674 57.209 56.400 0.225 0.000 0.818 904 E CB -0.288 29.544 29.700 0.220 0.000 0.758 904 E HN 0.706 nan 8.360 nan 0.000 0.467 905 I N 0.949 121.633 120.570 0.190 0.000 2.226 905 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 905 I C 2.182 178.504 176.117 0.341 0.000 1.100 905 I CA 1.420 62.852 61.300 0.220 0.000 1.374 905 I CB -0.200 37.918 38.000 0.196 0.000 1.057 905 I HN 0.157 nan 8.210 nan 0.000 0.413 906 E N 0.576 120.989 120.200 0.355 0.000 2.047 906 E HA -0.216 4.133 4.350 -0.002 0.000 0.191 906 E C 1.757 178.554 176.600 0.328 0.000 0.987 906 E CA 1.306 57.921 56.400 0.358 0.000 0.799 906 E CB -0.042 29.838 29.700 0.299 0.000 0.752 906 E HN 0.424 nan 8.360 nan 0.000 0.449 907 D N 0.130 120.690 120.400 0.267 0.000 2.144 907 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 907 D C 1.908 178.287 176.300 0.132 0.000 0.978 907 D CA 0.767 54.875 54.000 0.180 0.000 0.833 907 D CB -0.149 40.779 40.800 0.213 0.000 0.961 907 D HN 0.062 nan 8.370 nan 0.000 0.470 908 R N -0.261 120.328 120.500 0.149 0.000 2.073 908 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 908 R C 2.273 178.610 176.300 0.061 0.000 1.134 908 R CA 0.967 57.097 56.100 0.050 0.000 0.952 908 R CB -0.570 29.759 30.300 0.049 0.000 0.850 908 R HN 0.116 nan 8.270 nan 0.000 0.433 909 F N 1.268 121.283 119.950 0.109 0.000 2.134 909 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 909 F C 1.809 177.671 175.800 0.104 0.000 1.097 909 F CA 1.502 59.610 58.000 0.180 0.000 1.264 909 F CB -0.149 39.114 39.000 0.437 0.000 1.001 909 F HN 0.001 nan 8.300 nan 0.000 0.479 910 L N -0.715 120.648 121.223 0.233 0.000 2.013 910 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 910 L C 2.367 179.207 176.870 -0.049 0.000 1.073 910 L CA 1.399 56.295 54.840 0.093 0.000 0.753 910 L CB -1.166 40.952 42.059 0.098 0.000 0.890 910 L HN 0.043 nan 8.230 nan 0.000 0.432 911 V N -0.973 118.890 119.914 -0.085 0.000 2.307 911 V HA -0.291 3.828 4.120 -0.002 0.000 0.245 911 V C 2.594 178.556 176.094 -0.221 0.000 1.045 911 V CA 1.864 64.087 62.300 -0.128 0.000 1.024 911 V CB -0.396 31.340 31.823 -0.146 0.000 0.651 911 V HN 0.550 nan 8.190 nan 0.000 0.449 912 C N -0.703 118.341 119.300 -0.427 0.000 2.446 912 C HA -0.138 4.321 4.460 -0.002 0.000 0.277 912 C C 2.748 177.403 174.990 -0.559 0.000 1.275 912 C CA 1.374 59.925 59.018 -0.779 0.000 1.727 912 C CB -0.772 25.938 27.740 -1.716 0.000 2.010 912 C HN 0.612 nan 8.230 nan 0.000 0.486 913 M N 0.082 119.403 119.600 -0.465 0.000 2.288 913 M HA 0.067 4.546 4.480 -0.002 0.000 0.266 913 M C 1.849 178.085 176.300 -0.105 0.000 1.072 913 M CA 1.267 56.433 55.300 -0.224 0.000 1.132 913 M CB -0.791 31.451 32.600 -0.597 0.000 1.386 913 M HN 0.287 nan 8.290 nan 0.000 0.432 914 L N -0.836 120.331 121.223 -0.094 0.000 2.056 914 L HA -0.260 4.079 4.340 -0.002 0.000 0.207 914 L C 2.559 179.445 176.870 0.027 0.000 1.078 914 L CA 1.918 56.736 54.840 -0.037 0.000 0.749 914 L CB -0.846 41.221 42.059 0.013 0.000 0.901 914 L HN 0.504 nan 8.230 nan 0.000 0.433 915 H N 0.512 119.548 119.070 -0.057 0.000 2.299 915 H HA -0.253 4.302 4.556 -0.002 0.000 0.302 915 H C 2.266 177.604 175.328 0.017 0.000 1.078 915 H CA 2.124 58.167 56.048 -0.008 0.000 1.323 915 H CB 0.155 29.874 29.762 -0.072 0.000 1.381 915 H HN 0.277 nan 8.280 nan 0.000 0.498 916 K N 0.626 121.026 120.400 -0.001 0.000 2.044 916 K HA -0.148 4.171 4.320 -0.002 0.000 0.210 916 K C 2.520 179.085 176.600 -0.058 0.000 1.049 916 K CA 1.730 58.014 56.287 -0.006 0.000 0.927 916 K CB -0.152 32.451 32.500 0.171 0.000 0.713 916 K HN 0.297 nan 8.250 nan 0.000 0.443 917 L N -0.393 120.800 121.223 -0.050 0.000 2.201 917 L HA 0.009 4.348 4.340 -0.002 0.000 0.212 917 L C 0.747 177.554 176.870 -0.105 0.000 1.105 917 L CA 0.642 55.438 54.840 -0.072 0.000 0.775 917 L CB -0.326 41.684 42.059 -0.082 0.000 0.913 917 L HN 0.581 nan 8.230 nan 0.000 0.440 918 G N -0.272 108.464 108.800 -0.106 0.000 3.373 918 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.685 918 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.685 918 G C 0.059 174.862 174.900 -0.163 0.000 1.166 918 G CA -0.188 44.833 45.100 -0.133 0.000 1.063 918 G HN 0.220 nan 8.290 nan 0.000 0.481 919 F N 1.172 121.054 119.950 -0.112 0.000 2.293 919 F HA 0.050 4.576 4.527 -0.002 0.000 0.300 919 F C 1.734 177.474 175.800 -0.099 0.000 1.086 919 F CA 1.417 59.353 58.000 -0.106 0.000 1.375 919 F CB 0.055 39.039 39.000 -0.028 0.000 1.045 919 F HN 0.359 nan 8.300 nan 0.000 0.516 920 D N 0.617 120.418 120.400 -0.999 0.000 2.339 920 D HA -0.006 4.633 4.640 -0.002 0.000 0.217 920 D C 0.498 176.582 176.300 -0.361 0.000 1.050 920 D CA -0.125 53.451 54.000 -0.707 0.000 0.856 920 D CB -0.469 39.782 40.800 -0.915 0.000 0.922 920 D HN 0.395 nan 8.370 nan 0.000 0.518 921 K N 1.348 121.562 120.400 -0.311 0.000 2.382 921 K HA -0.012 4.307 4.320 -0.002 0.000 0.275 921 K C 0.166 176.671 176.600 -0.159 0.000 1.009 921 K CA -0.437 55.724 56.287 -0.209 0.000 0.970 921 K CB 0.761 33.152 32.500 -0.182 0.000 0.934 921 K HN -0.083 nan 8.250 nan 0.000 0.479 922 E N 3.062 123.193 120.200 -0.115 0.000 2.415 922 E HA -0.150 4.199 4.350 -0.002 0.000 0.263 922 E C -0.326 176.232 176.600 -0.070 0.000 0.995 922 E CA 0.250 56.604 56.400 -0.077 0.000 0.915 922 E CB 0.248 29.911 29.700 -0.062 0.000 0.951 922 E HN 0.752 nan 8.360 nan 0.000 0.449 923 N N 2.639 121.314 118.700 -0.042 0.000 2.741 923 N HA -0.210 4.529 4.740 -0.002 0.000 0.251 923 N C 0.405 175.876 175.510 -0.065 0.000 1.112 923 N CA 0.849 53.885 53.050 -0.024 0.000 0.750 923 N CB -1.370 37.105 38.487 -0.020 0.000 1.119 923 N HN 0.337 nan 8.380 nan 0.000 0.561 924 V N -0.450 119.368 119.914 -0.160 0.000 2.594 924 V HA -0.189 3.930 4.120 -0.002 0.000 0.253 924 V C 1.561 177.455 176.094 -0.334 0.000 1.069 924 V CA 2.110 64.238 62.300 -0.286 0.000 1.082 924 V CB -0.410 31.160 31.823 -0.422 0.000 0.680 924 V HN 0.516 nan 8.190 nan 0.000 0.469 925 Y N -0.182 120.117 120.300 -0.002 0.000 2.395 925 Y HA -0.030 4.519 4.550 -0.002 0.000 0.293 925 Y C 2.624 178.523 175.900 -0.001 0.000 1.123 925 Y CA 1.213 59.314 58.100 0.002 0.000 1.227 925 Y CB -0.001 38.458 38.460 -0.002 0.000 1.012 925 Y HN 0.249 nan 8.280 nan 0.000 0.552 926 E N 0.577 120.833 120.200 0.093 0.000 2.107 926 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 926 E C 1.700 178.315 176.600 0.025 0.000 0.982 926 E CA 0.984 57.413 56.400 0.048 0.000 0.809 926 E CB -0.119 29.599 29.700 0.029 0.000 0.756 926 E HN 0.652 nan 8.360 nan 0.000 0.459 927 E N 0.711 120.910 120.200 -0.003 0.000 2.150 927 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 927 E C 2.222 178.839 176.600 0.027 0.000 0.985 927 E CA 0.238 56.636 56.400 -0.003 0.000 0.814 927 E CB 0.030 29.710 29.700 -0.032 0.000 0.752 927 E HN 0.157 nan 8.360 nan 0.000 0.466 928 L N 0.875 122.113 121.223 0.026 0.000 2.072 928 L HA -0.146 4.193 4.340 -0.002 0.000 0.205 928 L C 2.739 179.688 176.870 0.130 0.000 1.079 928 L CA 1.077 55.969 54.840 0.086 0.000 0.752 928 L CB -0.147 41.964 42.059 0.086 0.000 0.906 928 L HN 0.079 nan 8.230 nan 0.000 0.436 929 R N -0.165 120.388 120.500 0.088 0.000 2.083 929 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 929 R C 2.197 178.520 176.300 0.039 0.000 1.137 929 R CA 1.730 57.857 56.100 0.046 0.000 0.951 929 R CB -0.287 30.027 30.300 0.023 0.000 0.851 929 R HN 0.446 nan 8.270 nan 0.000 0.434 930 A N 0.452 123.298 122.820 0.043 0.000 1.933 930 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 930 A C 2.310 179.940 177.584 0.076 0.000 1.175 930 A CA 1.636 53.696 52.037 0.039 0.000 0.628 930 A CB -0.664 18.352 19.000 0.028 0.000 0.814 930 A HN 0.550 nan 8.150 nan 0.000 0.444 931 A N -0.171 122.727 122.820 0.129 0.000 1.930 931 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 931 A C 2.095 179.847 177.584 0.279 0.000 1.175 931 A CA 1.378 53.548 52.037 0.222 0.000 0.627 931 A CB -0.545 18.628 19.000 0.288 0.000 0.815 931 A HN 0.493 nan 8.150 nan 0.000 0.443 932 I N -1.168 119.548 120.570 0.243 0.000 2.142 932 I HA -0.263 3.905 4.170 -0.002 0.000 0.240 932 I C 2.694 178.833 176.117 0.036 0.000 1.078 932 I CA 1.477 62.819 61.300 0.069 0.000 1.343 932 I CB -0.256 37.709 38.000 -0.057 0.000 1.046 932 I HN 0.172 nan 8.210 nan 0.000 0.405 933 R N 0.812 121.317 120.500 0.009 0.000 2.117 933 R HA -0.162 4.177 4.340 -0.002 0.000 0.243 933 R C 2.145 178.451 176.300 0.010 0.000 1.143 933 R CA 1.719 57.816 56.100 -0.006 0.000 0.968 933 R CB -0.683 29.609 30.300 -0.013 0.000 0.863 933 R HN 0.442 nan 8.270 nan 0.000 0.444 934 A N -0.819 122.020 122.820 0.030 0.000 2.169 934 A HA 0.093 4.412 4.320 -0.002 0.000 0.212 934 A C 0.885 178.467 177.584 -0.003 0.000 1.153 934 A CA 0.182 52.229 52.037 0.018 0.000 0.756 934 A CB 0.009 19.029 19.000 0.034 0.000 0.813 934 A HN 0.191 nan 8.150 nan 0.000 0.471 935 S N 0.478 116.172 115.700 -0.010 0.000 2.481 935 S HA 0.349 4.818 4.470 -0.002 0.000 0.276 935 S C -1.478 173.018 174.600 -0.174 0.000 1.247 935 S CA -1.429 56.702 58.200 -0.115 0.000 1.053 935 S CB 0.800 63.819 63.200 -0.302 0.000 0.925 935 S HN 0.159 nan 8.310 nan 0.000 0.491 936 P HA -0.185 nan 4.420 nan 0.000 0.218 936 P C 1.447 178.586 177.300 -0.268 0.000 1.148 936 P CA 0.950 63.937 63.100 -0.189 0.000 0.822 936 P CB -0.037 31.580 31.700 -0.139 0.000 0.784 937 Q N -0.693 118.868 119.800 -0.397 0.000 2.297 937 Q HA -0.148 4.191 4.340 -0.002 0.000 0.208 937 Q C 0.888 176.549 176.000 -0.564 0.000 0.981 937 Q CA 1.401 56.888 55.803 -0.528 0.000 0.876 937 Q CB -1.027 27.277 28.738 -0.724 0.000 0.921 937 Q HN 0.283 nan 8.270 nan 0.000 0.446 938 F N -0.142 119.705 119.950 -0.173 0.000 2.639 938 F HA 0.260 4.786 4.527 -0.002 0.000 0.300 938 F C 1.960 177.669 175.800 -0.153 0.000 1.109 938 F CA -0.702 57.215 58.000 -0.138 0.000 1.335 938 F CB 0.342 39.235 39.000 -0.177 0.000 1.014 938 F HN -0.127 nan 8.300 nan 0.000 0.537 939 R N -0.011 120.388 120.500 -0.168 0.000 2.103 939 R HA -0.175 4.164 4.340 -0.002 0.000 0.242 939 R C 1.145 177.243 176.300 -0.338 0.000 1.142 939 R CA 1.510 57.373 56.100 -0.395 0.000 0.960 939 R CB -1.141 28.629 30.300 -0.883 0.000 0.858 939 R HN 0.366 nan 8.270 nan 0.000 0.439 940 F N -0.131 119.881 119.950 0.102 0.000 2.641 940 F HA 0.353 4.879 4.527 -0.002 0.000 0.302 940 F C 0.553 176.448 175.800 0.158 0.000 1.098 940 F CA -1.149 56.919 58.000 0.113 0.000 1.318 940 F CB 0.223 39.270 39.000 0.078 0.000 1.035 940 F HN -0.020 nan 8.300 nan 0.000 0.551 941 D N -0.259 120.323 120.400 0.302 0.000 2.505 941 D HA -0.011 4.627 4.640 -0.002 0.000 0.242 941 D C 0.872 177.307 176.300 0.225 0.000 1.136 941 D CA -0.494 53.676 54.000 0.282 0.000 0.954 941 D CB 0.023 41.011 40.800 0.313 0.000 1.002 941 D HN 0.317 nan 8.370 nan 0.000 0.512 942 W N 4.110 125.477 121.300 0.112 0.000 2.363 942 W HA -0.197 4.462 4.660 -0.002 0.000 0.296 942 W C 1.461 178.004 176.519 0.039 0.000 1.212 942 W CA 0.922 58.307 57.345 0.065 0.000 1.260 942 W CB -0.337 29.165 29.460 0.071 0.000 1.131 942 W HN 0.367 nan 8.180 nan 0.000 0.530 943 F N 0.809 120.763 119.950 0.007 0.000 2.046 943 F HA -0.254 4.272 4.527 -0.002 0.000 0.297 943 F C 2.185 177.749 175.800 -0.394 0.000 1.123 943 F CA 2.433 60.300 58.000 -0.222 0.000 1.199 943 F CB -1.110 37.842 39.000 -0.081 0.000 0.972 943 F HN -0.085 nan 8.300 nan 0.000 0.474 944 I N 0.739 121.147 120.570 -0.271 0.000 2.315 944 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 944 I C 2.115 177.943 176.117 -0.482 0.000 1.117 944 I CA 1.580 62.624 61.300 -0.427 0.000 1.404 944 I CB -0.603 37.149 38.000 -0.413 0.000 1.071 944 I HN 0.096 nan 8.210 nan 0.000 0.419 945 K N -0.236 119.908 120.400 -0.428 0.000 2.365 945 K HA -0.019 4.300 4.320 -0.002 0.000 0.199 945 K C 1.784 178.113 176.600 -0.451 0.000 1.045 945 K CA 1.282 57.352 56.287 -0.363 0.000 0.962 945 K CB -0.137 32.219 32.500 -0.240 0.000 0.759 945 K HN 0.477 nan 8.250 nan 0.000 0.469 946 S N -0.037 115.236 115.700 -0.710 0.000 2.540 946 S HA 0.162 4.631 4.470 -0.002 0.000 0.218 946 S C 0.541 174.814 174.600 -0.545 0.000 0.977 946 S CA -0.533 57.230 58.200 -0.728 0.000 0.918 946 S CB 0.204 62.592 63.200 -1.352 0.000 0.806 946 S HN -0.016 nan 8.310 nan 0.000 0.496 947 R N 3.926 124.105 120.500 -0.535 0.000 2.537 947 R HA 0.226 4.565 4.340 -0.002 0.000 0.280 947 R C 0.825 176.995 176.300 -0.217 0.000 1.058 947 R CA 0.258 56.123 56.100 -0.391 0.000 1.057 947 R CB -0.068 30.026 30.300 -0.343 0.000 0.973 947 R HN 0.596 nan 8.270 nan 0.000 0.438 948 T N -1.232 113.230 114.554 -0.154 0.000 2.802 948 T HA 0.197 4.546 4.350 -0.002 0.000 0.305 948 T C 1.602 176.268 174.700 -0.057 0.000 1.053 948 T CA -0.121 61.925 62.100 -0.090 0.000 1.058 948 T CB 0.902 69.729 68.868 -0.067 0.000 0.988 948 T HN 0.508 nan 8.240 nan 0.000 0.539 949 A N 1.181 123.987 122.820 -0.022 0.000 1.883 949 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 949 A C 2.435 179.990 177.584 -0.048 0.000 1.186 949 A CA 1.640 53.691 52.037 0.023 0.000 0.624 949 A CB -1.135 17.899 19.000 0.057 0.000 0.822 949 A HN 0.862 nan 8.150 nan 0.000 0.444 950 L N -0.991 120.193 121.223 -0.066 0.000 2.083 950 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 950 L C 2.620 179.413 176.870 -0.127 0.000 1.083 950 L CA 1.719 56.494 54.840 -0.108 0.000 0.752 950 L CB -0.514 41.505 42.059 -0.067 0.000 0.899 950 L HN 0.499 nan 8.230 nan 0.000 0.433 951 E N -0.455 119.696 120.200 -0.082 0.000 2.106 951 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 951 E C 2.126 178.694 176.600 -0.053 0.000 0.984 951 E CA 0.678 57.050 56.400 -0.047 0.000 0.806 951 E CB 0.072 29.755 29.700 -0.028 0.000 0.750 951 E HN 0.222 nan 8.360 nan 0.000 0.458 952 L N 1.077 122.259 121.223 -0.070 0.000 2.093 952 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 952 L C 2.430 179.169 176.870 -0.219 0.000 1.085 952 L CA 1.675 56.486 54.840 -0.049 0.000 0.755 952 L CB -0.990 41.116 42.059 0.078 0.000 0.904 952 L HN 0.173 nan 8.230 nan 0.000 0.435 953 Q N -0.582 118.896 119.800 -0.537 0.000 2.079 953 Q HA -0.221 4.118 4.340 -0.002 0.000 0.200 953 Q C 2.428 178.174 176.000 -0.424 0.000 0.974 953 Q CA 1.414 56.611 55.803 -1.011 0.000 0.840 953 Q CB -0.035 27.982 28.738 -1.202 0.000 0.898 953 Q HN 0.314 nan 8.270 nan 0.000 0.430 954 R N -0.077 120.263 120.500 -0.266 0.000 2.091 954 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 954 R C 2.405 178.624 176.300 -0.135 0.000 1.136 954 R CA 1.742 57.752 56.100 -0.150 0.000 0.959 954 R CB -0.095 30.152 30.300 -0.088 0.000 0.856 954 R HN 0.081 nan 8.270 nan 0.000 0.437 955 R N 0.319 120.715 120.500 -0.173 0.000 2.066 955 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 955 R C 2.188 178.383 176.300 -0.176 0.000 1.131 955 R CA 1.880 57.826 56.100 -0.258 0.000 0.955 955 R CB -1.061 28.892 30.300 -0.579 0.000 0.851 955 R HN 0.295 nan 8.270 nan 0.000 0.432 956 C N 0.858 120.088 119.300 -0.117 0.000 2.413 956 C HA -0.040 4.419 4.460 -0.002 0.000 0.277 956 C C 2.250 177.227 174.990 -0.022 0.000 1.265 956 C CA 1.013 60.019 59.018 -0.019 0.000 1.752 956 C CB -1.243 26.588 27.740 0.152 0.000 1.998 956 C HN 0.552 nan 8.230 nan 0.000 0.489 957 N N 0.743 119.414 118.700 -0.048 0.000 2.104 957 N HA -0.110 4.629 4.740 -0.002 0.000 0.190 957 N C 1.755 177.242 175.510 -0.039 0.000 1.024 957 N CA 1.863 54.892 53.050 -0.035 0.000 0.853 957 N CB -0.867 37.591 38.487 -0.048 0.000 1.008 957 N HN 0.494 nan 8.380 nan 0.000 0.424 958 T N 1.862 116.387 114.554 -0.048 0.000 2.684 958 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 958 T C 2.097 176.776 174.700 -0.035 0.000 1.036 958 T CA 0.797 62.877 62.100 -0.033 0.000 1.148 958 T CB -0.288 68.562 68.868 -0.029 0.000 0.863 958 T HN 0.149 nan 8.240 nan 0.000 0.436 959 L N 0.132 121.325 121.223 -0.049 0.000 2.056 959 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 959 L C 2.488 179.310 176.870 -0.079 0.000 1.078 959 L CA 1.095 55.898 54.840 -0.063 0.000 0.749 959 L CB -0.632 41.389 42.059 -0.063 0.000 0.901 959 L HN 0.251 nan 8.230 nan 0.000 0.433 960 I N -0.281 120.248 120.570 -0.068 0.000 2.163 960 I HA -0.312 3.857 4.170 -0.002 0.000 0.243 960 I C 2.510 178.581 176.117 -0.077 0.000 1.085 960 I CA 1.666 62.916 61.300 -0.084 0.000 1.347 960 I CB -0.483 37.470 38.000 -0.078 0.000 1.044 960 I HN 0.257 nan 8.210 nan 0.000 0.408 961 T N 1.121 115.641 114.554 -0.057 0.000 2.788 961 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 961 T C 1.892 176.561 174.700 -0.053 0.000 1.044 961 T CA 1.157 63.229 62.100 -0.047 0.000 1.139 961 T CB -0.217 68.633 68.868 -0.030 0.000 0.867 961 T HN 0.253 nan 8.240 nan 0.000 0.454 962 L N 0.046 121.231 121.223 -0.064 0.000 2.109 962 L HA 0.036 4.375 4.340 -0.002 0.000 0.207 962 L C 2.361 179.172 176.870 -0.098 0.000 1.086 962 L CA 1.018 55.807 54.840 -0.084 0.000 0.760 962 L CB -0.500 41.482 42.059 -0.130 0.000 0.910 962 L HN 0.262 nan 8.230 nan 0.000 0.437 963 I N -0.253 120.255 120.570 -0.103 0.000 2.252 963 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 963 I C 2.442 178.510 176.117 -0.081 0.000 1.102 963 I CA 1.287 62.529 61.300 -0.098 0.000 1.385 963 I CB -0.229 37.706 38.000 -0.108 0.000 1.064 963 I HN 0.262 nan 8.210 nan 0.000 0.414 964 E N 0.555 120.709 120.200 -0.077 0.000 2.051 964 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 964 E C 2.351 178.920 176.600 -0.051 0.000 0.991 964 E CA 1.114 57.475 56.400 -0.064 0.000 0.799 964 E CB -0.071 29.593 29.700 -0.059 0.000 0.748 964 E HN 0.342 nan 8.360 nan 0.000 0.449 965 R N 0.706 121.177 120.500 -0.047 0.000 2.096 965 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 965 R C 2.344 178.621 176.300 -0.040 0.000 1.127 965 R CA 1.419 57.497 56.100 -0.037 0.000 0.968 965 R CB -0.057 30.225 30.300 -0.031 0.000 0.861 965 R HN 0.199 nan 8.270 nan 0.000 0.440 966 E N 0.291 120.461 120.200 -0.051 0.000 2.072 966 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 966 E C 1.299 177.871 176.600 -0.047 0.000 0.985 966 E CA 1.161 57.532 56.400 -0.050 0.000 0.801 966 E CB 0.070 29.734 29.700 -0.061 0.000 0.750 966 E HN 0.272 nan 8.360 nan 0.000 0.452 967 N N 0.676 119.344 118.700 -0.052 0.000 2.205 967 N HA -0.154 4.585 4.740 -0.002 0.000 0.186 967 N C 1.876 177.362 175.510 -0.041 0.000 1.015 967 N CA 0.978 53.998 53.050 -0.050 0.000 0.862 967 N CB -0.212 38.242 38.487 -0.055 0.000 0.986 967 N HN 0.304 nan 8.380 nan 0.000 0.429 968 I N 1.137 121.686 120.570 -0.036 0.000 2.286 968 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 968 I C 1.901 178.002 176.117 -0.026 0.000 1.104 968 I CA 1.058 62.341 61.300 -0.029 0.000 1.397 968 I CB -0.118 37.866 38.000 -0.026 0.000 1.072 968 I HN 0.110 nan 8.210 nan 0.000 0.417 969 E N 0.377 120.561 120.200 -0.026 0.000 2.106 969 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 969 E C 2.191 178.777 176.600 -0.024 0.000 0.984 969 E CA 0.757 57.143 56.400 -0.022 0.000 0.806 969 E CB 0.002 29.689 29.700 -0.020 0.000 0.750 969 E HN 0.297 nan 8.360 nan 0.000 0.458 970 L N 1.304 122.509 121.223 -0.030 0.000 2.083 970 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 970 L C 1.809 178.661 176.870 -0.031 0.000 1.083 970 L CA 1.832 56.652 54.840 -0.034 0.000 0.752 970 L CB -0.554 41.479 42.059 -0.044 0.000 0.899 970 L HN 0.173 nan 8.230 nan 0.000 0.433 971 E N -0.715 119.467 120.200 -0.030 0.000 2.274 971 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 971 E C 1.718 178.305 176.600 -0.021 0.000 0.996 971 E CA 0.644 57.028 56.400 -0.026 0.000 0.840 971 E CB 0.135 29.820 29.700 -0.026 0.000 0.772 971 E HN 0.504 nan 8.360 nan 0.000 0.491 972 E N -0.019 120.169 120.200 -0.020 0.000 2.318 972 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 972 E C 2.137 178.728 176.600 -0.015 0.000 0.998 972 E CA 0.875 57.266 56.400 -0.016 0.000 0.859 972 E CB 0.234 29.925 29.700 -0.014 0.000 0.812 972 E HN 0.163 nan 8.360 nan 0.000 0.492 973 K N 0.791 121.181 120.400 -0.017 0.000 2.076 973 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 973 K C 1.946 178.536 176.600 -0.016 0.000 1.051 973 K CA 1.187 57.465 56.287 -0.016 0.000 0.949 973 K CB -0.803 31.686 32.500 -0.017 0.000 0.726 973 K HN -0.038 nan 8.250 nan 0.000 0.443 974 E N 0.003 120.192 120.200 -0.019 0.000 2.085 974 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 974 E C 2.308 178.898 176.600 -0.016 0.000 0.994 974 E CA 1.377 57.765 56.400 -0.019 0.000 0.801 974 E CB -0.341 29.346 29.700 -0.022 0.000 0.743 974 E HN 0.647 nan 8.360 nan 0.000 0.453 975 R N -0.213 120.278 120.500 -0.015 0.000 2.159 975 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 975 R C 2.456 178.750 176.300 -0.011 0.000 1.131 975 R CA 1.075 57.168 56.100 -0.012 0.000 0.982 975 R CB -0.452 29.841 30.300 -0.012 0.000 0.868 975 R HN 0.345 nan 8.270 nan 0.000 0.453 976 A N 0.913 123.727 122.820 -0.011 0.000 1.859 976 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 976 A C 1.566 179.145 177.584 -0.009 0.000 1.198 976 A CA 2.072 54.103 52.037 -0.009 0.000 0.629 976 A CB -1.090 17.904 19.000 -0.009 0.000 0.830 976 A HN 0.514 nan 8.150 nan 0.000 0.446 977 E N -0.143 120.051 120.200 -0.010 0.000 1.858 977 E HA 0.460 4.809 4.350 -0.002 0.000 0.278 977 E C -0.029 176.565 176.600 -0.010 0.000 1.172 977 E CA 0.966 57.360 56.400 -0.010 0.000 1.127 977 E CB -1.517 28.177 29.700 -0.011 0.000 1.084 977 E HN 1.239 nan 8.360 nan 0.000 0.455 978 K N 0.000 120.395 120.400 -0.009 0.000 2.780 978 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 978 K CA 0.000 nan 56.287 nan 0.000 0.838 978 K CB 0.000 nan 32.500 nan 0.000 1.064 978 K HN 0.000 nan 8.250 nan 0.000 0.543