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 3gvt_1_B DATA FIRST_RESID 706 DATA SEQUENCE GRSRLLEDFR NNRFPNLQLR DLIGHIVEFS QDQHGSRFIQ QKLERATPAE DATA SEQUENCE RQIVFNEILQ AAYQLMTDVF GNYVIQKFFE FGSLDQKLAL ATRIRGHVLP DATA SEQUENCE LALQMYGCRV IQKALESISS DQQXXSEMVK ELDGHVLKCV KDQNGNHVVQ DATA SEQUENCE KCIECVQPQS LQFIIDAFKG QVFVLSTHPY GCRVIQRILE HCTAEQTLPI DATA SEQUENCE LEELHQHTEQ LVQDQYGNYV IQHVLEHGRP EDKSKIVSEI RGKVLALSQH DATA SEQUENCE KFASNVVEKC VTHASRAERA LLIDEVCCQN DGPHSALYTM MKDQYANYVV DATA SEQUENCE QKMIDMAEPA QRKIIMHKIR PHITTLRKYT YGKHILAKLE KYYL 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 706 G HA2 0.000 nan 3.960 nan 0.000 0.244 706 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 706 G C 0.000 174.908 174.900 0.014 0.000 0.946 706 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 707 R N 0.248 120.764 120.500 0.027 0.000 2.756 707 R HA 0.324 4.665 4.340 0.002 0.000 0.170 707 R C 0.523 176.866 176.300 0.072 0.000 0.800 707 R CA 0.257 56.386 56.100 0.048 0.000 1.052 707 R CB -0.407 29.927 30.300 0.057 0.000 1.437 707 R HN 0.144 nan 8.270 nan 0.000 0.607 708 S N 1.674 117.431 115.700 0.095 0.000 2.565 708 S HA 0.265 4.736 4.470 0.002 0.000 0.274 708 S C 1.085 175.729 174.600 0.072 0.000 1.309 708 S CA -0.320 57.953 58.200 0.122 0.000 1.043 708 S CB 2.516 65.802 63.200 0.144 0.000 0.939 708 S HN 0.179 nan 8.310 nan 0.000 0.504 709 R N 1.048 121.594 120.500 0.077 0.000 2.073 709 R HA -0.116 4.225 4.340 0.002 0.000 0.234 709 R C 2.171 178.528 176.300 0.095 0.000 1.134 709 R CA 1.285 57.430 56.100 0.075 0.000 0.952 709 R CB -0.476 29.871 30.300 0.077 0.000 0.850 709 R HN 0.642 nan 8.270 nan 0.000 0.433 710 L N 1.120 122.369 121.223 0.045 0.000 1.997 710 L HA -0.222 4.119 4.340 0.002 0.000 0.216 710 L C 2.149 179.135 176.870 0.193 0.000 1.074 710 L CA 1.772 56.632 54.840 0.033 0.000 0.763 710 L CB -0.723 41.140 42.059 -0.327 0.000 0.890 710 L HN 0.318 nan 8.230 nan 0.000 0.434 711 L N -0.268 121.034 121.223 0.132 0.000 1.994 711 L HA -0.207 4.134 4.340 0.002 0.000 0.208 711 L C 2.501 179.415 176.870 0.073 0.000 1.071 711 L CA 2.199 57.050 54.840 0.017 0.000 0.745 711 L CB -0.927 41.004 42.059 -0.215 0.000 0.892 711 L HN 0.470 nan 8.230 nan 0.000 0.431 712 E N -0.458 119.773 120.200 0.053 0.000 2.160 712 E HA -0.226 4.125 4.350 0.002 0.000 0.195 712 E C 1.762 178.395 176.600 0.055 0.000 0.991 712 E CA 1.509 57.929 56.400 0.034 0.000 0.810 712 E CB -0.114 29.600 29.700 0.023 0.000 0.742 712 E HN 0.571 nan 8.360 nan 0.000 0.466 713 D N -0.706 119.777 120.400 0.139 0.000 2.091 713 D HA -0.142 4.499 4.640 0.002 0.000 0.199 713 D C 1.622 178.029 176.300 0.178 0.000 0.980 713 D CA 0.911 54.992 54.000 0.135 0.000 0.831 713 D CB -0.516 40.446 40.800 0.270 0.000 0.987 713 D HN 0.255 nan 8.370 nan 0.000 0.460 714 F N 1.949 122.049 119.950 0.250 0.000 2.091 714 F HA -0.162 4.366 4.527 0.002 0.000 0.299 714 F C 2.157 177.973 175.800 0.027 0.000 1.103 714 F CA 1.431 59.553 58.000 0.203 0.000 1.228 714 F CB -0.112 39.023 39.000 0.226 0.000 0.984 714 F HN -0.211 nan 8.300 nan 0.000 0.477 715 R N 0.335 120.721 120.500 -0.189 0.000 2.241 715 R HA -0.105 4.236 4.340 0.002 0.000 0.224 715 R C 0.480 176.600 176.300 -0.300 0.000 1.101 715 R CA 1.114 57.005 56.100 -0.347 0.000 0.995 715 R CB -0.402 29.829 30.300 -0.115 0.000 0.870 715 R HN 0.368 nan 8.270 nan 0.000 0.463 716 N N 0.831 119.401 118.700 -0.215 0.000 2.328 716 N HA 0.029 4.769 4.740 0.002 0.000 0.247 716 N C -0.791 174.605 175.510 -0.189 0.000 1.165 716 N CA -0.052 52.892 53.050 -0.177 0.000 0.873 716 N CB 0.669 39.086 38.487 -0.117 0.000 1.125 716 N HN 0.055 nan 8.380 nan 0.000 0.513 717 N N 0.519 119.074 118.700 -0.242 0.000 2.721 717 N HA -0.198 4.543 4.740 0.002 0.000 0.249 717 N C 0.906 176.313 175.510 -0.170 0.000 1.072 717 N CA 0.352 53.290 53.050 -0.187 0.000 0.710 717 N CB -0.658 37.731 38.487 -0.163 0.000 0.993 717 N HN 0.281 nan 8.380 nan 0.000 0.547 718 R N -0.802 119.557 120.500 -0.236 0.000 2.236 718 R HA 0.095 4.436 4.340 0.002 0.000 0.208 718 R C -0.160 175.737 176.300 -0.671 0.000 1.036 718 R CA 0.828 56.643 56.100 -0.474 0.000 1.001 718 R CB 0.069 29.986 30.300 -0.638 0.000 0.896 718 R HN 0.249 nan 8.270 nan 0.000 0.464 719 F N 0.155 120.118 119.950 0.022 0.000 2.550 719 F HA 0.338 4.866 4.527 0.002 0.000 0.348 719 F C -1.630 174.207 175.800 0.062 0.000 1.219 719 F CA -2.408 55.619 58.000 0.045 0.000 1.203 719 F CB 1.485 40.520 39.000 0.059 0.000 1.436 719 F HN -0.172 nan 8.300 nan 0.000 0.541 720 P HA -0.112 nan 4.420 nan 0.000 0.218 720 P C 0.568 177.968 177.300 0.167 0.000 1.148 720 P CA 1.287 64.462 63.100 0.125 0.000 0.822 720 P CB 0.286 32.022 31.700 0.060 0.000 0.784 721 N N -0.417 118.388 118.700 0.174 0.000 2.376 721 N HA 0.115 4.856 4.740 0.002 0.000 0.249 721 N C 0.031 175.646 175.510 0.175 0.000 1.140 721 N CA -0.320 52.824 53.050 0.157 0.000 0.870 721 N CB -0.287 38.265 38.487 0.108 0.000 1.124 721 N HN 0.136 nan 8.380 nan 0.000 0.505 722 L N 1.215 122.573 121.223 0.224 0.000 2.461 722 L HA 0.085 4.426 4.340 0.002 0.000 0.272 722 L C -0.092 176.950 176.870 0.286 0.000 1.197 722 L CA 0.653 55.577 54.840 0.139 0.000 0.836 722 L CB 0.527 42.566 42.059 -0.033 0.000 1.105 722 L HN 0.080 nan 8.230 nan 0.000 0.477 723 Q N 3.809 123.692 119.800 0.139 0.000 2.451 723 Q HA 0.301 4.642 4.340 0.002 0.000 0.281 723 Q C 0.768 176.811 176.000 0.071 0.000 1.099 723 Q CA -0.756 55.128 55.803 0.134 0.000 0.806 723 Q CB 1.725 30.485 28.738 0.036 0.000 1.419 723 Q HN 0.713 nan 8.270 nan 0.000 0.427 724 L N 0.320 121.571 121.223 0.047 0.000 2.013 724 L HA -0.224 4.117 4.340 0.002 0.000 0.212 724 L C 2.384 179.223 176.870 -0.053 0.000 1.073 724 L CA 1.731 56.570 54.840 -0.002 0.000 0.753 724 L CB -0.394 41.647 42.059 -0.030 0.000 0.890 724 L HN 0.641 nan 8.230 nan 0.000 0.432 725 R N 0.225 120.698 120.500 -0.045 0.000 2.159 725 R HA -0.185 4.156 4.340 0.002 0.000 0.237 725 R C 1.648 177.895 176.300 -0.088 0.000 1.131 725 R CA 1.570 57.638 56.100 -0.053 0.000 0.982 725 R CB -0.181 30.098 30.300 -0.036 0.000 0.868 725 R HN 0.402 nan 8.270 nan 0.000 0.453 726 D N 0.426 120.750 120.400 -0.127 0.000 2.309 726 D HA -0.138 4.503 4.640 0.002 0.000 0.212 726 D C 1.347 177.489 176.300 -0.263 0.000 0.968 726 D CA 0.907 54.783 54.000 -0.207 0.000 0.882 726 D CB 0.108 40.729 40.800 -0.297 0.000 0.918 726 D HN 0.360 nan 8.370 nan 0.000 0.503 727 L N 0.573 121.640 121.223 -0.259 0.000 2.628 727 L HA 0.202 4.542 4.340 0.002 0.000 0.229 727 L C 0.818 177.614 176.870 -0.123 0.000 1.137 727 L CA -0.304 54.342 54.840 -0.324 0.000 0.909 727 L CB 0.257 42.052 42.059 -0.441 0.000 1.137 727 L HN -0.140 nan 8.230 nan 0.000 0.470 728 I N 1.232 121.755 120.570 -0.078 0.000 2.821 728 I HA -0.096 4.075 4.170 0.002 0.000 0.294 728 I C 1.434 177.529 176.117 -0.037 0.000 1.210 728 I CA 1.187 62.459 61.300 -0.047 0.000 1.430 728 I CB 0.333 38.307 38.000 -0.042 0.000 1.356 728 I HN 0.415 nan 8.210 nan 0.000 0.563 729 G N 4.607 113.361 108.800 -0.078 0.000 2.136 729 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 729 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 729 G C 0.303 175.006 174.900 -0.328 0.000 0.989 729 G CA 0.294 45.286 45.100 -0.179 0.000 0.682 729 G HN 0.872 nan 8.290 nan 0.000 0.522 730 H N -1.609 117.433 119.070 -0.047 0.000 3.726 730 H HA 0.282 4.839 4.556 0.002 0.000 0.262 730 H C 2.177 177.527 175.328 0.036 0.000 1.181 730 H CA -0.349 55.702 56.048 0.005 0.000 1.143 730 H CB 0.221 29.963 29.762 -0.032 0.000 1.627 730 H HN 0.254 nan 8.280 nan 0.000 0.750 731 I N 0.460 121.074 120.570 0.074 0.000 2.163 731 I HA -0.237 3.934 4.170 0.002 0.000 0.243 731 I C 2.087 178.283 176.117 0.132 0.000 1.085 731 I CA 1.244 62.587 61.300 0.071 0.000 1.347 731 I CB -0.807 37.209 38.000 0.026 0.000 1.044 731 I HN 0.152 nan 8.210 nan 0.000 0.408 732 V N 0.806 120.774 119.914 0.089 0.000 2.343 732 V HA -0.267 3.854 4.120 0.002 0.000 0.247 732 V C 2.616 178.785 176.094 0.124 0.000 1.051 732 V CA 1.978 64.326 62.300 0.080 0.000 1.036 732 V CB -0.653 31.189 31.823 0.032 0.000 0.654 732 V HN 0.474 nan 8.190 nan 0.000 0.451 733 E N -0.312 119.989 120.200 0.168 0.000 2.051 733 E HA -0.246 4.105 4.350 0.002 0.000 0.192 733 E C 2.150 178.846 176.600 0.159 0.000 0.991 733 E CA 1.663 58.165 56.400 0.171 0.000 0.799 733 E CB -0.195 29.645 29.700 0.234 0.000 0.748 733 E HN 0.530 nan 8.360 nan 0.000 0.449 734 F N 1.047 121.014 119.950 0.029 0.000 2.171 734 F HA -0.152 4.376 4.527 0.002 0.000 0.300 734 F C 2.746 178.563 175.800 0.027 0.000 1.090 734 F CA 1.305 59.297 58.000 -0.014 0.000 1.293 734 F CB -0.326 38.621 39.000 -0.088 0.000 1.013 734 F HN 0.004 nan 8.300 nan 0.000 0.486 735 S N -0.911 114.925 115.700 0.225 0.000 2.423 735 S HA -0.180 4.291 4.470 0.002 0.000 0.231 735 S C 1.742 176.439 174.600 0.162 0.000 1.014 735 S CA 0.893 59.202 58.200 0.182 0.000 0.965 735 S CB -0.298 62.998 63.200 0.159 0.000 0.785 735 S HN 0.489 nan 8.310 nan 0.000 0.495 736 Q N 0.246 120.122 119.800 0.127 0.000 2.425 736 Q HA 0.119 4.460 4.340 0.002 0.000 0.204 736 Q C -0.130 175.957 176.000 0.145 0.000 0.933 736 Q CA 0.120 56.005 55.803 0.136 0.000 0.939 736 Q CB 0.179 28.970 28.738 0.088 0.000 1.044 736 Q HN 0.414 nan 8.270 nan 0.000 0.513 737 D N -0.068 120.343 120.400 0.017 0.000 2.177 737 D HA -0.009 4.632 4.640 0.002 0.000 0.247 737 D C 0.840 176.895 176.300 -0.409 0.000 1.063 737 D CA -0.142 53.775 54.000 -0.139 0.000 0.867 737 D CB 1.182 41.863 40.800 -0.199 0.000 1.168 737 D HN -0.081 nan 8.370 nan 0.000 0.445 738 Q N 2.295 121.565 119.800 -0.884 0.000 2.062 738 Q HA -0.311 4.030 4.340 0.002 0.000 0.209 738 Q C 0.809 176.367 176.000 -0.738 0.000 0.996 738 Q CA 1.913 56.763 55.803 -1.589 0.000 0.859 738 Q CB -0.036 27.832 28.738 -1.449 0.000 0.920 738 Q HN 0.761 nan 8.270 nan 0.000 0.415 739 H N -1.935 116.988 119.070 -0.245 0.000 2.482 739 H HA 0.113 4.670 4.556 0.002 0.000 0.286 739 H C 1.914 177.380 175.328 0.230 0.000 1.017 739 H CA 0.342 56.397 56.048 0.011 0.000 1.322 739 H CB 0.036 29.808 29.762 0.017 0.000 1.426 739 H HN 0.446 nan 8.280 nan 0.000 0.546 740 G N -0.052 108.870 108.800 0.203 0.000 2.421 740 G HA2 -0.315 3.646 3.960 0.002 0.000 0.216 740 G HA3 -0.315 3.646 3.960 0.002 0.000 0.216 740 G C 1.885 176.916 174.900 0.219 0.000 1.171 740 G CA 0.993 46.158 45.100 0.109 0.000 0.775 740 G HN 0.362 nan 8.290 nan 0.000 0.543 741 S N 0.148 115.917 115.700 0.115 0.000 2.353 741 S HA -0.189 4.282 4.470 0.002 0.000 0.222 741 S C 2.476 177.161 174.600 0.141 0.000 1.035 741 S CA 1.966 60.255 58.200 0.148 0.000 1.025 741 S CB -0.263 63.033 63.200 0.159 0.000 0.902 741 S HN 0.325 nan 8.310 nan 0.000 0.440 742 R N 0.047 120.610 120.500 0.104 0.000 2.103 742 R HA -0.075 4.266 4.340 0.002 0.000 0.242 742 R C 1.962 178.348 176.300 0.143 0.000 1.142 742 R CA 1.992 58.149 56.100 0.096 0.000 0.960 742 R CB -1.141 29.219 30.300 0.100 0.000 0.858 742 R HN 0.547 nan 8.270 nan 0.000 0.439 743 F N 0.333 120.340 119.950 0.095 0.000 2.065 743 F HA -0.202 4.326 4.527 0.002 0.000 0.298 743 F C 1.895 177.692 175.800 -0.005 0.000 1.112 743 F CA 1.966 60.005 58.000 0.065 0.000 1.212 743 F CB -0.353 38.666 39.000 0.032 0.000 0.975 743 F HN 0.016 nan 8.300 nan 0.000 0.476 744 I N 0.050 120.694 120.570 0.124 0.000 2.226 744 I HA -0.332 3.839 4.170 0.002 0.000 0.245 744 I C 2.407 178.462 176.117 -0.103 0.000 1.100 744 I CA 1.497 62.794 61.300 -0.005 0.000 1.374 744 I CB -0.630 37.445 38.000 0.125 0.000 1.057 744 I HN 0.274 nan 8.210 nan 0.000 0.413 745 Q N 0.120 119.894 119.800 -0.043 0.000 2.061 745 Q HA -0.297 4.044 4.340 0.002 0.000 0.204 745 Q C 2.292 178.175 176.000 -0.194 0.000 0.984 745 Q CA 1.708 57.461 55.803 -0.084 0.000 0.846 745 Q CB -0.188 28.538 28.738 -0.020 0.000 0.902 745 Q HN 0.535 nan 8.270 nan 0.000 0.421 746 Q N 0.040 119.722 119.800 -0.196 0.000 2.079 746 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 746 Q C 1.936 177.740 176.000 -0.327 0.000 0.974 746 Q CA 0.892 56.554 55.803 -0.235 0.000 0.840 746 Q CB 0.232 28.864 28.738 -0.178 0.000 0.898 746 Q HN 0.097 nan 8.270 nan 0.000 0.430 747 K N 0.384 120.536 120.400 -0.413 0.000 2.148 747 K HA -0.078 4.243 4.320 0.002 0.000 0.204 747 K C 2.007 178.391 176.600 -0.360 0.000 1.050 747 K CA 0.835 56.875 56.287 -0.412 0.000 0.942 747 K CB -0.175 32.012 32.500 -0.521 0.000 0.724 747 K HN 0.285 nan 8.250 nan 0.000 0.446 748 L N 0.905 121.898 121.223 -0.385 0.000 2.083 748 L HA -0.144 4.197 4.340 0.002 0.000 0.209 748 L C 2.338 178.797 176.870 -0.684 0.000 1.083 748 L CA 1.046 55.610 54.840 -0.459 0.000 0.752 748 L CB -0.416 41.344 42.059 -0.499 0.000 0.899 748 L HN 0.249 nan 8.230 nan 0.000 0.433 749 E N 0.233 119.937 120.200 -0.826 0.000 2.169 749 E HA -0.236 4.115 4.350 0.002 0.000 0.202 749 E C 1.470 177.669 176.600 -0.669 0.000 1.016 749 E CA 1.213 56.915 56.400 -1.164 0.000 0.817 749 E CB 0.128 29.464 29.700 -0.607 0.000 0.736 749 E HN 0.404 nan 8.360 nan 0.000 0.462 750 R N -1.179 119.088 120.500 -0.388 0.000 2.565 750 R HA 0.307 4.648 4.340 0.002 0.000 0.347 750 R C -0.043 176.163 176.300 -0.156 0.000 1.010 750 R CA -0.003 55.975 56.100 -0.204 0.000 1.126 750 R CB 1.134 31.340 30.300 -0.156 0.000 1.331 750 R HN -0.063 nan 8.270 nan 0.000 0.552 751 A N 1.545 124.254 122.820 -0.186 0.000 2.332 751 A HA 0.335 4.656 4.320 0.002 0.000 0.258 751 A C 0.718 178.259 177.584 -0.072 0.000 1.087 751 A CA -0.176 51.785 52.037 -0.127 0.000 0.802 751 A CB 0.352 19.266 19.000 -0.142 0.000 1.042 751 A HN 0.246 nan 8.150 nan 0.000 0.489 752 T N -0.627 113.898 114.554 -0.048 0.000 2.898 752 T HA 0.306 4.657 4.350 0.002 0.000 0.301 752 T C -1.803 172.890 174.700 -0.010 0.000 1.049 752 T CA -0.928 61.158 62.100 -0.024 0.000 1.095 752 T CB 0.516 69.374 68.868 -0.017 0.000 0.976 752 T HN 0.344 nan 8.240 nan 0.000 0.539 753 P HA -0.157 nan 4.420 nan 0.000 0.216 753 P C 1.690 179.004 177.300 0.024 0.000 1.157 753 P CA 1.916 65.023 63.100 0.013 0.000 0.880 753 P CB -0.316 31.389 31.700 0.009 0.000 0.791 754 A N -0.285 122.545 122.820 0.017 0.000 1.877 754 A HA -0.239 4.082 4.320 0.002 0.000 0.216 754 A C 2.204 179.806 177.584 0.030 0.000 1.186 754 A CA 1.759 53.809 52.037 0.022 0.000 0.620 754 A CB -1.288 17.719 19.000 0.011 0.000 0.822 754 A HN 0.169 nan 8.150 nan 0.000 0.443 755 E N -0.839 119.370 120.200 0.016 0.000 2.058 755 E HA -0.245 4.106 4.350 0.002 0.000 0.194 755 E C 2.335 178.967 176.600 0.053 0.000 0.997 755 E CA 1.332 57.741 56.400 0.015 0.000 0.801 755 E CB -0.193 29.496 29.700 -0.018 0.000 0.746 755 E HN 0.575 nan 8.360 nan 0.000 0.450 756 R N 0.753 121.288 120.500 0.058 0.000 2.083 756 R HA -0.244 4.096 4.340 0.002 0.000 0.237 756 R C 2.426 178.885 176.300 0.266 0.000 1.137 756 R CA 1.903 58.086 56.100 0.139 0.000 0.951 756 R CB -0.088 30.256 30.300 0.074 0.000 0.851 756 R HN 0.019 nan 8.270 nan 0.000 0.434 757 Q N 0.752 120.652 119.800 0.166 0.000 2.124 757 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 757 Q C 1.894 177.989 176.000 0.159 0.000 0.977 757 Q CA 1.644 57.547 55.803 0.167 0.000 0.850 757 Q CB -0.220 28.573 28.738 0.092 0.000 0.901 757 Q HN 0.475 nan 8.270 nan 0.000 0.429 758 I N -0.898 119.736 120.570 0.107 0.000 2.099 758 I HA -0.322 3.849 4.170 0.002 0.000 0.239 758 I C 2.022 178.189 176.117 0.082 0.000 1.066 758 I CA 1.260 62.601 61.300 0.068 0.000 1.324 758 I CB -0.351 37.670 38.000 0.034 0.000 1.037 758 I HN 0.077 nan 8.210 nan 0.000 0.401 759 V N 0.531 120.528 119.914 0.139 0.000 2.287 759 V HA -0.351 3.770 4.120 0.002 0.000 0.248 759 V C 2.248 178.413 176.094 0.118 0.000 1.053 759 V CA 2.231 64.633 62.300 0.170 0.000 1.027 759 V CB -0.788 31.203 31.823 0.279 0.000 0.646 759 V HN 0.387 nan 8.190 nan 0.000 0.447 760 F N 1.367 121.307 119.950 -0.016 0.000 2.161 760 F HA -0.242 4.286 4.527 0.002 0.000 0.300 760 F C 2.356 178.024 175.800 -0.221 0.000 1.089 760 F CA 1.987 59.764 58.000 -0.371 0.000 1.282 760 F CB -0.261 38.498 39.000 -0.402 0.000 1.010 760 F HN 0.184 nan 8.300 nan 0.000 0.485 761 N N 0.764 119.410 118.700 -0.090 0.000 2.036 761 N HA -0.225 4.516 4.740 0.002 0.000 0.195 761 N C 1.814 177.187 175.510 -0.228 0.000 1.037 761 N CA 1.990 54.955 53.050 -0.141 0.000 0.855 761 N CB -0.493 37.977 38.487 -0.028 0.000 1.033 761 N HN 0.485 nan 8.380 nan 0.000 0.423 762 E N 0.039 120.139 120.200 -0.167 0.000 2.107 762 E HA -0.081 4.270 4.350 0.002 0.000 0.191 762 E C 2.080 178.559 176.600 -0.202 0.000 0.982 762 E CA 0.818 57.129 56.400 -0.148 0.000 0.809 762 E CB -0.065 29.586 29.700 -0.080 0.000 0.756 762 E HN 0.549 nan 8.360 nan 0.000 0.459 763 I N -0.988 119.417 120.570 -0.276 0.000 2.394 763 I HA -0.161 4.010 4.170 0.002 0.000 0.251 763 I C 2.260 178.151 176.117 -0.377 0.000 1.136 763 I CA 0.675 61.811 61.300 -0.272 0.000 1.425 763 I CB -0.157 37.701 38.000 -0.238 0.000 1.079 763 I HN 0.032 nan 8.210 nan 0.000 0.425 764 L N 2.265 123.099 121.223 -0.648 0.000 2.043 764 L HA -0.263 4.078 4.340 0.002 0.000 0.212 764 L C 2.818 179.518 176.870 -0.284 0.000 1.075 764 L CA 2.378 56.857 54.840 -0.601 0.000 0.752 764 L CB -1.046 40.529 42.059 -0.807 0.000 0.891 764 L HN 0.636 nan 8.230 nan 0.000 0.432 765 Q N -1.489 118.176 119.800 -0.226 0.000 2.488 765 Q HA 0.035 4.376 4.340 0.002 0.000 0.211 765 Q C 1.029 176.977 176.000 -0.086 0.000 0.967 765 Q CA 1.044 56.770 55.803 -0.128 0.000 0.926 765 Q CB -0.144 28.530 28.738 -0.106 0.000 0.992 765 Q HN 0.500 nan 8.270 nan 0.000 0.506 766 A N -0.138 122.627 122.820 -0.092 0.000 2.605 766 A HA 0.663 4.984 4.320 0.002 0.000 0.292 766 A C 1.526 179.094 177.584 -0.027 0.000 1.055 766 A CA 0.264 52.276 52.037 -0.042 0.000 0.969 766 A CB 0.230 19.209 19.000 -0.035 0.000 1.236 766 A HN 0.326 nan 8.150 nan 0.000 0.534 767 A N -0.124 122.670 122.820 -0.043 0.000 1.859 767 A HA -0.196 4.125 4.320 0.002 0.000 0.217 767 A C 1.903 179.503 177.584 0.027 0.000 1.198 767 A CA 2.064 54.088 52.037 -0.023 0.000 0.629 767 A CB -0.975 18.012 19.000 -0.021 0.000 0.830 767 A HN 0.860 nan 8.150 nan 0.000 0.446 768 Y N 0.404 120.674 120.300 -0.050 0.000 2.128 768 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 768 Y C 2.737 178.611 175.900 -0.044 0.000 1.154 768 Y CA 2.615 60.678 58.100 -0.061 0.000 1.149 768 Y CB -0.531 37.847 38.460 -0.136 0.000 0.976 768 Y HN 0.572 nan 8.280 nan 0.000 0.505 769 Q N 0.116 119.953 119.800 0.062 0.000 2.045 769 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 769 Q C 2.106 178.068 176.000 -0.063 0.000 0.991 769 Q CA 2.660 58.463 55.803 0.000 0.000 0.851 769 Q CB -0.505 28.256 28.738 0.038 0.000 0.911 769 Q HN 0.646 nan 8.270 nan 0.000 0.418 770 L N -0.196 121.001 121.223 -0.043 0.000 2.131 770 L HA -0.173 4.168 4.340 0.002 0.000 0.210 770 L C 2.625 179.454 176.870 -0.068 0.000 1.092 770 L CA 1.084 55.903 54.840 -0.035 0.000 0.759 770 L CB -0.347 41.712 42.059 -0.000 0.000 0.903 770 L HN 0.400 nan 8.230 nan 0.000 0.435 771 M N -0.647 118.887 119.600 -0.109 0.000 2.358 771 M HA -0.123 4.358 4.480 0.002 0.000 0.264 771 M C 1.789 177.994 176.300 -0.160 0.000 1.064 771 M CA 1.884 57.108 55.300 -0.126 0.000 1.093 771 M CB -0.418 32.091 32.600 -0.152 0.000 1.401 771 M HN 0.366 nan 8.290 nan 0.000 0.440 772 T N -3.956 110.475 114.554 -0.206 0.000 3.105 772 T HA 0.153 4.504 4.350 0.002 0.000 0.253 772 T C -0.153 174.569 174.700 0.037 0.000 1.047 772 T CA -0.474 61.558 62.100 -0.113 0.000 0.944 772 T CB -0.340 68.390 68.868 -0.231 0.000 1.016 772 T HN 0.163 nan 8.240 nan 0.000 0.544 773 D N 0.313 120.670 120.400 -0.071 0.000 2.177 773 D HA 0.334 4.975 4.640 0.002 0.000 0.247 773 D C 1.326 177.294 176.300 -0.552 0.000 1.063 773 D CA -0.534 53.366 54.000 -0.167 0.000 0.867 773 D CB 1.896 42.638 40.800 -0.098 0.000 1.168 773 D HN -0.134 nan 8.370 nan 0.000 0.445 774 V N 4.035 123.429 119.914 -0.867 0.000 2.380 774 V HA -0.219 3.901 4.120 0.002 0.000 0.251 774 V C 1.064 176.482 176.094 -1.128 0.000 1.063 774 V CA 1.942 63.290 62.300 -1.586 0.000 1.055 774 V CB -0.515 30.573 31.823 -1.225 0.000 0.657 774 V HN 0.690 nan 8.190 nan 0.000 0.455 775 F N -0.650 119.154 119.950 -0.244 0.000 2.694 775 F HA 0.343 4.871 4.527 0.002 0.000 0.292 775 F C 2.231 178.056 175.800 0.041 0.000 1.121 775 F CA 0.585 58.592 58.000 0.012 0.000 1.352 775 F CB -0.443 38.580 39.000 0.040 0.000 1.107 775 F HN 0.183 nan 8.300 nan 0.000 0.597 776 G N 1.282 110.134 108.800 0.086 0.000 2.408 776 G HA2 -0.339 3.622 3.960 0.002 0.000 0.217 776 G HA3 -0.339 3.622 3.960 0.002 0.000 0.217 776 G C 1.315 176.242 174.900 0.045 0.000 1.150 776 G CA 1.257 46.407 45.100 0.083 0.000 0.776 776 G HN 0.505 nan 8.290 nan 0.000 0.542 777 N N -0.474 118.166 118.700 -0.100 0.000 2.192 777 N HA -0.219 4.522 4.740 0.002 0.000 0.188 777 N C 1.827 177.303 175.510 -0.057 0.000 1.013 777 N CA 1.523 54.500 53.050 -0.121 0.000 0.863 777 N CB -0.700 37.645 38.487 -0.237 0.000 0.990 777 N HN 0.490 nan 8.380 nan 0.000 0.430 778 Y N -0.062 120.290 120.300 0.087 0.000 2.274 778 Y HA -0.068 4.482 4.550 0.002 0.000 0.290 778 Y C 2.353 178.339 175.900 0.145 0.000 1.145 778 Y CA 0.706 58.876 58.100 0.116 0.000 1.203 778 Y CB -0.089 38.441 38.460 0.117 0.000 0.984 778 Y HN 0.013 nan 8.280 nan 0.000 0.533 779 V N -0.046 120.047 119.914 0.298 0.000 2.427 779 V HA -0.266 3.855 4.120 0.002 0.000 0.248 779 V C 2.139 178.450 176.094 0.362 0.000 1.051 779 V CA 1.236 63.706 62.300 0.283 0.000 1.048 779 V CB -0.429 31.550 31.823 0.261 0.000 0.666 779 V HN 0.379 nan 8.190 nan 0.000 0.456 780 I N -0.029 120.717 120.570 0.293 0.000 2.226 780 I HA -0.253 3.918 4.170 0.002 0.000 0.245 780 I C 2.577 178.939 176.117 0.408 0.000 1.100 780 I CA 1.610 63.101 61.300 0.318 0.000 1.374 780 I CB -1.320 36.815 38.000 0.225 0.000 1.057 780 I HN 0.438 nan 8.210 nan 0.000 0.413 781 Q N 0.575 120.591 119.800 0.360 0.000 2.135 781 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 781 Q C 2.192 178.412 176.000 0.367 0.000 0.981 781 Q CA 1.144 57.185 55.803 0.397 0.000 0.856 781 Q CB -0.139 28.763 28.738 0.273 0.000 0.902 781 Q HN 0.376 nan 8.270 nan 0.000 0.425 782 K N 0.310 120.882 120.400 0.286 0.000 2.103 782 K HA -0.125 4.196 4.320 0.002 0.000 0.207 782 K C 1.756 178.423 176.600 0.112 0.000 1.048 782 K CA 1.133 57.533 56.287 0.188 0.000 0.930 782 K CB -0.261 32.253 32.500 0.024 0.000 0.716 782 K HN 0.206 nan 8.250 nan 0.000 0.444 783 F N -0.243 119.783 119.950 0.126 0.000 2.365 783 F HA -0.083 4.444 4.527 0.002 0.000 0.300 783 F C 1.895 177.615 175.800 -0.133 0.000 1.090 783 F CA 0.820 58.811 58.000 -0.014 0.000 1.408 783 F CB -0.366 38.592 39.000 -0.070 0.000 1.060 783 F HN -0.054 nan 8.300 nan 0.000 0.534 784 F N 0.001 120.094 119.950 0.239 0.000 2.456 784 F HA -0.076 4.452 4.527 0.002 0.000 0.298 784 F C 2.039 177.872 175.800 0.055 0.000 1.104 784 F CA 0.933 59.012 58.000 0.132 0.000 1.435 784 F CB -0.347 38.716 39.000 0.106 0.000 1.078 784 F HN -0.020 nan 8.300 nan 0.000 0.546 785 E N -1.199 119.114 120.200 0.188 0.000 2.140 785 E HA -0.010 4.341 4.350 0.002 0.000 0.191 785 E C 1.199 177.642 176.600 -0.261 0.000 0.973 785 E CA 0.861 57.235 56.400 -0.044 0.000 0.829 785 E CB -0.009 29.649 29.700 -0.071 0.000 0.781 785 E HN 0.343 nan 8.360 nan 0.000 0.466 786 F N -0.080 119.841 119.950 -0.048 0.000 2.746 786 F HA 0.287 4.815 4.527 0.002 0.000 0.313 786 F C 1.256 176.995 175.800 -0.103 0.000 1.095 786 F CA -0.325 57.614 58.000 -0.101 0.000 1.224 786 F CB 0.904 39.796 39.000 -0.179 0.000 1.060 786 F HN -0.092 nan 8.300 nan 0.000 0.584 787 G N 0.252 109.097 108.800 0.075 0.000 2.562 787 G HA2 0.383 4.343 3.960 0.002 0.000 0.275 787 G HA3 0.383 4.343 3.960 0.002 0.000 0.275 787 G C -0.137 174.763 174.900 0.001 0.000 1.196 787 G CA -0.377 44.766 45.100 0.071 0.000 0.908 787 G HN 0.148 nan 8.290 nan 0.000 0.524 788 S N -0.139 115.535 115.700 -0.043 0.000 2.603 788 S HA 0.159 4.630 4.470 0.002 0.000 0.268 788 S C 1.521 176.074 174.600 -0.078 0.000 1.317 788 S CA -0.364 57.799 58.200 -0.062 0.000 1.012 788 S CB 1.422 64.577 63.200 -0.076 0.000 0.926 788 S HN 0.852 nan 8.310 nan 0.000 0.539 789 L N 0.928 122.123 121.223 -0.047 0.000 2.010 789 L HA -0.248 4.093 4.340 0.002 0.000 0.219 789 L C 1.735 178.572 176.870 -0.056 0.000 1.077 789 L CA 2.277 57.098 54.840 -0.032 0.000 0.773 789 L CB -1.214 40.834 42.059 -0.019 0.000 0.892 789 L HN 0.778 nan 8.230 nan 0.000 0.436 790 D N -0.832 119.518 120.400 -0.082 0.000 2.104 790 D HA -0.238 4.403 4.640 0.002 0.000 0.194 790 D C 2.147 178.332 176.300 -0.192 0.000 0.994 790 D CA 1.962 55.900 54.000 -0.104 0.000 0.830 790 D CB -0.144 40.592 40.800 -0.106 0.000 0.959 790 D HN 0.628 nan 8.370 nan 0.000 0.452 791 Q N 0.477 120.063 119.800 -0.357 0.000 2.119 791 Q HA -0.099 4.242 4.340 0.002 0.000 0.201 791 Q C 2.152 177.917 176.000 -0.392 0.000 0.972 791 Q CA 0.989 56.358 55.803 -0.724 0.000 0.847 791 Q CB 0.074 28.226 28.738 -0.976 0.000 0.903 791 Q HN 0.236 nan 8.270 nan 0.000 0.433 792 K N 0.429 120.691 120.400 -0.230 0.000 2.057 792 K HA -0.097 4.224 4.320 0.002 0.000 0.206 792 K C 2.051 178.664 176.600 0.022 0.000 1.050 792 K CA 0.912 57.115 56.287 -0.139 0.000 0.935 792 K CB -0.074 32.431 32.500 0.009 0.000 0.715 792 K HN 0.143 nan 8.250 nan 0.000 0.439 793 L N 0.641 121.871 121.223 0.011 0.000 1.989 793 L HA -0.226 4.115 4.340 0.002 0.000 0.211 793 L C 2.648 179.564 176.870 0.075 0.000 1.071 793 L CA 1.379 56.251 54.840 0.053 0.000 0.749 793 L CB -0.723 41.350 42.059 0.023 0.000 0.890 793 L HN 0.255 nan 8.230 nan 0.000 0.431 794 A N 0.186 123.043 122.820 0.063 0.000 1.883 794 A HA -0.212 4.109 4.320 0.002 0.000 0.217 794 A C 2.218 179.899 177.584 0.162 0.000 1.186 794 A CA 1.659 53.778 52.037 0.135 0.000 0.624 794 A CB -0.802 18.347 19.000 0.248 0.000 0.822 794 A HN 0.392 nan 8.150 nan 0.000 0.444 795 L N -0.895 120.422 121.223 0.158 0.000 2.083 795 L HA -0.180 4.161 4.340 0.002 0.000 0.209 795 L C 3.062 180.097 176.870 0.275 0.000 1.083 795 L CA 0.954 55.903 54.840 0.182 0.000 0.752 795 L CB -0.596 41.488 42.059 0.041 0.000 0.899 795 L HN 0.437 nan 8.230 nan 0.000 0.433 796 A N -0.219 122.770 122.820 0.281 0.000 1.978 796 A HA -0.199 4.122 4.320 0.002 0.000 0.220 796 A C 2.345 180.028 177.584 0.165 0.000 1.170 796 A CA 2.329 54.512 52.037 0.243 0.000 0.636 796 A CB -0.818 18.303 19.000 0.201 0.000 0.810 796 A HN 0.431 nan 8.150 nan 0.000 0.448 797 T N -0.513 114.126 114.554 0.141 0.000 2.857 797 T HA -0.065 4.286 4.350 0.002 0.000 0.266 797 T C 2.017 176.795 174.700 0.131 0.000 1.048 797 T CA 1.015 63.181 62.100 0.109 0.000 1.139 797 T CB -0.173 68.747 68.868 0.086 0.000 0.874 797 T HN 0.349 nan 8.240 nan 0.000 0.455 798 R N 0.947 121.542 120.500 0.158 0.000 2.120 798 R HA 0.141 4.482 4.340 0.002 0.000 0.234 798 R C 2.280 178.754 176.300 0.292 0.000 1.123 798 R CA 0.835 57.053 56.100 0.198 0.000 0.975 798 R CB -0.891 29.512 30.300 0.172 0.000 0.866 798 R HN 0.454 nan 8.270 nan 0.000 0.446 799 I N 0.163 120.883 120.570 0.250 0.000 2.333 799 I HA -0.108 4.063 4.170 0.002 0.000 0.246 799 I C 1.329 177.561 176.117 0.192 0.000 1.106 799 I CA 0.234 61.684 61.300 0.251 0.000 1.411 799 I CB -0.082 38.031 38.000 0.188 0.000 1.082 799 I HN -0.008 nan 8.210 nan 0.000 0.420 800 R N 1.085 121.654 120.500 0.116 0.000 2.583 800 R HA 0.053 4.394 4.340 0.002 0.000 0.274 800 R C 1.085 177.328 176.300 -0.095 0.000 0.998 800 R CA 1.162 57.277 56.100 0.025 0.000 1.081 800 R CB 0.165 30.478 30.300 0.021 0.000 0.940 800 R HN 0.479 nan 8.270 nan 0.000 0.413 801 G N 2.973 111.677 108.800 -0.160 0.000 2.234 801 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 801 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 801 G C 0.270 174.868 174.900 -0.504 0.000 0.987 801 G CA 0.658 45.544 45.100 -0.358 0.000 0.625 801 G HN 0.844 nan 8.290 nan 0.000 0.532 802 H N -0.993 118.100 119.070 0.038 0.000 2.649 802 H HA 0.455 5.012 4.556 0.002 0.000 0.258 802 H C 1.922 177.309 175.328 0.098 0.000 1.165 802 H CA 0.116 56.207 56.048 0.072 0.000 1.006 802 H CB 0.778 30.620 29.762 0.133 0.000 1.743 802 H HN 0.216 nan 8.280 nan 0.000 0.609 803 V N 0.514 120.501 119.914 0.122 0.000 2.261 803 V HA -0.272 3.849 4.120 0.002 0.000 0.246 803 V C 2.324 178.460 176.094 0.069 0.000 1.047 803 V CA 1.803 64.156 62.300 0.089 0.000 1.015 803 V CB -0.366 31.490 31.823 0.055 0.000 0.642 803 V HN 0.354 nan 8.190 nan 0.000 0.446 804 L N 1.733 122.982 121.223 0.044 0.000 1.971 804 L HA -0.103 4.238 4.340 0.002 0.000 0.215 804 L C 0.185 177.058 176.870 0.005 0.000 1.072 804 L CA 2.661 57.500 54.840 -0.002 0.000 0.758 804 L CB -1.755 40.258 42.059 -0.076 0.000 0.889 804 L HN 0.277 nan 8.230 nan 0.000 0.433 805 P HA -0.177 nan 4.420 nan 0.000 0.217 805 P C 2.188 179.533 177.300 0.074 0.000 1.150 805 P CA 1.629 64.772 63.100 0.071 0.000 0.832 805 P CB -0.018 31.772 31.700 0.150 0.000 0.787 806 L N -0.242 121.044 121.223 0.104 0.000 2.005 806 L HA -0.121 4.220 4.340 0.002 0.000 0.207 806 L C 2.836 179.698 176.870 -0.013 0.000 1.072 806 L CA 1.660 56.518 54.840 0.031 0.000 0.744 806 L CB -1.316 40.776 42.059 0.055 0.000 0.895 806 L HN -0.079 nan 8.230 nan 0.000 0.433 807 A N -0.017 122.804 122.820 0.000 0.000 1.948 807 A HA -0.209 4.112 4.320 0.002 0.000 0.220 807 A C 2.155 179.715 177.584 -0.041 0.000 1.177 807 A CA 1.691 53.717 52.037 -0.018 0.000 0.636 807 A CB -0.810 18.186 19.000 -0.005 0.000 0.815 807 A HN 0.435 nan 8.150 nan 0.000 0.449 808 L N -0.974 120.224 121.223 -0.041 0.000 2.492 808 L HA 0.018 4.359 4.340 0.002 0.000 0.223 808 L C 1.338 178.160 176.870 -0.080 0.000 1.132 808 L CA 0.069 54.873 54.840 -0.060 0.000 0.850 808 L CB -0.164 41.863 42.059 -0.053 0.000 0.966 808 L HN 0.419 nan 8.230 nan 0.000 0.454 809 Q N 0.407 120.156 119.800 -0.086 0.000 2.230 809 Q HA 0.088 4.429 4.340 0.002 0.000 0.253 809 Q C 0.754 176.630 176.000 -0.206 0.000 0.919 809 Q CA -0.154 55.570 55.803 -0.131 0.000 0.908 809 Q CB 2.169 30.842 28.738 -0.109 0.000 1.245 809 Q HN 0.133 nan 8.270 nan 0.000 0.437 810 M N 3.668 123.058 119.600 -0.349 0.000 2.082 810 M HA -0.251 4.230 4.480 0.002 0.000 0.258 810 M C 0.403 176.360 176.300 -0.573 0.000 1.069 810 M CA 2.137 57.103 55.300 -0.556 0.000 1.102 810 M CB 0.023 32.059 32.600 -0.940 0.000 1.336 810 M HN 0.727 nan 8.290 nan 0.000 0.404 811 Y N -1.963 118.247 120.300 -0.150 0.000 2.522 811 Y HA 0.310 4.861 4.550 0.002 0.000 0.277 811 Y C 2.372 178.167 175.900 -0.176 0.000 1.104 811 Y CA 0.133 58.117 58.100 -0.192 0.000 1.260 811 Y CB -0.796 37.524 38.460 -0.233 0.000 1.151 811 Y HN 0.283 nan 8.280 nan 0.000 0.539 812 G N 0.608 109.377 108.800 -0.051 0.000 2.469 812 G HA2 -0.349 3.612 3.960 0.002 0.000 0.219 812 G HA3 -0.349 3.612 3.960 0.002 0.000 0.219 812 G C 1.718 176.579 174.900 -0.065 0.000 1.150 812 G CA 1.465 46.514 45.100 -0.085 0.000 0.763 812 G HN 0.623 nan 8.290 nan 0.000 0.561 813 C N 0.151 119.408 119.300 -0.071 0.000 2.419 813 C HA 0.194 4.655 4.460 0.002 0.000 0.281 813 C C 2.714 177.671 174.990 -0.055 0.000 1.336 813 C CA 0.527 59.513 59.018 -0.053 0.000 1.770 813 C CB -0.778 26.937 27.740 -0.041 0.000 1.929 813 C HN 0.267 nan 8.230 nan 0.000 0.509 814 R N 1.447 121.907 120.500 -0.067 0.000 2.092 814 R HA 0.041 4.382 4.340 0.002 0.000 0.231 814 R C 2.334 178.598 176.300 -0.059 0.000 1.119 814 R CA 1.244 57.303 56.100 -0.069 0.000 0.970 814 R CB -1.304 28.947 30.300 -0.081 0.000 0.864 814 R HN 0.579 nan 8.270 nan 0.000 0.440 815 V N 1.722 121.605 119.914 -0.052 0.000 2.295 815 V HA -0.216 3.905 4.120 0.002 0.000 0.246 815 V C 2.444 178.471 176.094 -0.112 0.000 1.049 815 V CA 1.392 63.669 62.300 -0.038 0.000 1.024 815 V CB -0.428 31.401 31.823 0.009 0.000 0.648 815 V HN 0.095 nan 8.190 nan 0.000 0.447 816 I N 0.017 120.534 120.570 -0.088 0.000 2.163 816 I HA -0.283 3.888 4.170 0.002 0.000 0.243 816 I C 2.647 178.689 176.117 -0.124 0.000 1.085 816 I CA 1.687 62.925 61.300 -0.102 0.000 1.347 816 I CB -1.404 36.567 38.000 -0.048 0.000 1.044 816 I HN 0.454 nan 8.210 nan 0.000 0.408 817 Q N 0.273 120.020 119.800 -0.088 0.000 2.077 817 Q HA -0.284 4.057 4.340 0.002 0.000 0.206 817 Q C 2.250 178.185 176.000 -0.109 0.000 0.989 817 Q CA 1.981 57.736 55.803 -0.079 0.000 0.853 817 Q CB -0.222 28.484 28.738 -0.053 0.000 0.907 817 Q HN 0.253 nan 8.270 nan 0.000 0.418 818 K N 0.829 121.154 120.400 -0.125 0.000 2.057 818 K HA -0.086 4.235 4.320 0.002 0.000 0.206 818 K C 1.798 178.218 176.600 -0.300 0.000 1.050 818 K CA 1.458 57.665 56.287 -0.133 0.000 0.935 818 K CB -0.512 31.962 32.500 -0.044 0.000 0.715 818 K HN 0.185 nan 8.250 nan 0.000 0.439 819 A N 0.672 123.161 122.820 -0.552 0.000 1.933 819 A HA -0.084 4.237 4.320 0.002 0.000 0.218 819 A C 2.189 179.573 177.584 -0.333 0.000 1.175 819 A CA 1.508 53.064 52.037 -0.801 0.000 0.628 819 A CB -0.685 17.790 19.000 -0.875 0.000 0.814 819 A HN 0.330 nan 8.150 nan 0.000 0.444 820 L N -0.906 120.192 121.223 -0.207 0.000 2.191 820 L HA -0.190 4.151 4.340 0.002 0.000 0.212 820 L C 2.361 179.178 176.870 -0.087 0.000 1.103 820 L CA 1.451 56.223 54.840 -0.114 0.000 0.769 820 L CB -0.435 41.574 42.059 -0.084 0.000 0.908 820 L HN 0.463 nan 8.230 nan 0.000 0.438 821 E N -0.830 119.316 120.200 -0.091 0.000 2.358 821 E HA -0.063 4.288 4.350 0.002 0.000 0.195 821 E C 1.602 178.183 176.600 -0.031 0.000 1.010 821 E CA 0.690 57.058 56.400 -0.053 0.000 0.856 821 E CB 0.284 29.959 29.700 -0.042 0.000 0.795 821 E HN 0.354 nan 8.360 nan 0.000 0.504 822 S N -0.027 115.652 115.700 -0.036 0.000 2.603 822 S HA 0.195 4.666 4.470 0.002 0.000 0.232 822 S C 0.619 175.257 174.600 0.064 0.000 1.016 822 S CA -0.381 57.842 58.200 0.039 0.000 0.976 822 S CB 0.328 63.619 63.200 0.152 0.000 0.921 822 S HN 0.228 nan 8.310 nan 0.000 0.516 823 I N -0.373 120.211 120.570 0.024 0.000 3.023 823 I HA 0.713 4.884 4.170 0.002 0.000 0.312 823 I C 0.168 176.300 176.117 0.024 0.000 1.056 823 I CA -1.139 60.188 61.300 0.044 0.000 1.033 823 I CB 1.578 39.602 38.000 0.041 0.000 1.233 823 I HN 0.032 nan 8.210 nan 0.000 0.462 824 S N 1.323 117.040 115.700 0.029 0.000 2.593 824 S HA 0.080 4.551 4.470 0.002 0.000 0.269 824 S C 1.217 175.825 174.600 0.013 0.000 1.334 824 S CA 0.005 58.216 58.200 0.019 0.000 1.015 824 S CB 1.212 64.424 63.200 0.021 0.000 0.912 824 S HN 0.914 nan 8.310 nan 0.000 0.541 825 S N 0.917 116.623 115.700 0.010 0.000 2.400 825 S HA -0.173 4.298 4.470 0.002 0.000 0.232 825 S C 1.098 175.706 174.600 0.013 0.000 1.025 825 S CA 1.303 59.508 58.200 0.009 0.000 0.993 825 S CB -0.746 62.459 63.200 0.008 0.000 0.808 825 S HN 0.783 nan 8.310 nan 0.000 0.478 826 D N 2.097 122.505 120.400 0.014 0.000 2.084 826 D HA -0.085 4.556 4.640 0.002 0.000 0.196 826 D C 2.357 178.666 176.300 0.016 0.000 0.985 826 D CA 1.488 55.496 54.000 0.014 0.000 0.826 826 D CB -0.502 40.305 40.800 0.013 0.000 0.978 826 D HN 0.641 nan 8.370 nan 0.000 0.456 827 Q N 0.381 120.193 119.800 0.020 0.000 2.224 827 Q HA -0.069 4.272 4.340 0.002 0.000 0.203 827 Q C 1.113 177.124 176.000 0.018 0.000 0.970 827 Q CA 0.592 56.410 55.803 0.024 0.000 0.865 827 Q CB 0.016 28.777 28.738 0.038 0.000 0.922 827 Q HN 0.406 nan 8.270 nan 0.000 0.445 832 E N 1.339 121.546 120.200 0.012 0.000 2.058 832 E HA -0.151 4.200 4.350 0.002 0.000 0.194 832 E C 1.885 178.487 176.600 0.004 0.000 0.997 832 E CA 1.492 57.892 56.400 -0.000 0.000 0.801 832 E CB -0.129 29.573 29.700 0.004 0.000 0.746 832 E HN 0.427 nan 8.360 nan 0.000 0.450 833 M N 0.180 119.791 119.600 0.018 0.000 2.059 833 M HA -0.203 4.278 4.480 0.002 0.000 0.259 833 M C 2.252 178.579 176.300 0.045 0.000 1.072 833 M CA 1.415 56.730 55.300 0.025 0.000 1.117 833 M CB -0.015 32.596 32.600 0.018 0.000 1.320 833 M HN -0.004 nan 8.290 nan 0.000 0.408 834 V N 0.469 120.427 119.914 0.073 0.000 2.317 834 V HA -0.357 3.764 4.120 0.002 0.000 0.251 834 V C 2.107 178.306 176.094 0.176 0.000 1.065 834 V CA 2.215 64.612 62.300 0.163 0.000 1.049 834 V CB -1.069 30.890 31.823 0.226 0.000 0.651 834 V HN 0.486 nan 8.190 nan 0.000 0.450 835 K N -0.079 120.324 120.400 0.005 0.000 2.152 835 K HA -0.193 4.128 4.320 0.002 0.000 0.206 835 K C 2.058 178.565 176.600 -0.154 0.000 1.048 835 K CA 1.572 57.724 56.287 -0.225 0.000 0.933 835 K CB -0.246 32.132 32.500 -0.204 0.000 0.721 835 K HN 0.598 nan 8.250 nan 0.000 0.447 836 E N 0.528 120.709 120.200 -0.032 0.000 2.396 836 E HA -0.171 4.180 4.350 0.002 0.000 0.200 836 E C 1.549 178.190 176.600 0.069 0.000 1.023 836 E CA 0.677 57.078 56.400 0.002 0.000 0.857 836 E CB -0.031 29.677 29.700 0.014 0.000 0.775 836 E HN 0.377 nan 8.360 nan 0.000 0.525 837 L N 0.675 121.968 121.223 0.117 0.000 2.446 837 L HA 0.042 4.383 4.340 0.002 0.000 0.219 837 L C 0.922 177.948 176.870 0.259 0.000 1.116 837 L CA -0.208 54.764 54.840 0.220 0.000 0.844 837 L CB -0.113 42.104 42.059 0.263 0.000 0.970 837 L HN -0.026 nan 8.230 nan 0.000 0.457 838 D N 0.961 121.414 120.400 0.089 0.000 2.531 838 D HA 0.154 4.795 4.640 0.002 0.000 0.239 838 D C 1.208 177.476 176.300 -0.053 0.000 1.144 838 D CA 1.492 55.475 54.000 -0.029 0.000 0.869 838 D CB 0.848 41.396 40.800 -0.420 0.000 1.160 838 D HN 0.327 nan 8.370 nan 0.000 0.484 839 G N 3.622 112.373 108.800 -0.081 0.000 2.175 839 G HA2 -0.271 3.690 3.960 0.002 0.000 0.244 839 G HA3 -0.271 3.690 3.960 0.002 0.000 0.244 839 G C 0.591 175.137 174.900 -0.590 0.000 0.982 839 G CA 0.436 45.337 45.100 -0.332 0.000 0.641 839 G HN 0.688 nan 8.290 nan 0.000 0.527 840 H N -1.220 117.874 119.070 0.040 0.000 2.865 840 H HA 0.395 4.952 4.556 0.001 0.000 0.247 840 H C 1.810 177.136 175.328 -0.002 0.000 1.181 840 H CA 0.143 56.198 56.048 0.011 0.000 0.975 840 H CB 0.664 30.432 29.762 0.011 0.000 1.899 840 H HN 0.188 nan 8.280 nan 0.000 0.651 841 V N 0.627 120.580 119.914 0.065 0.000 2.261 841 V HA -0.268 3.853 4.120 0.002 0.000 0.246 841 V C 2.235 178.260 176.094 -0.116 0.000 1.047 841 V CA 1.776 64.073 62.300 -0.005 0.000 1.015 841 V CB -0.354 31.447 31.823 -0.037 0.000 0.642 841 V HN 0.462 nan 8.190 nan 0.000 0.446 842 L N -0.173 120.947 121.223 -0.172 0.000 2.017 842 L HA -0.207 4.134 4.340 0.002 0.000 0.208 842 L C 2.623 179.404 176.870 -0.148 0.000 1.073 842 L CA 2.057 56.755 54.840 -0.237 0.000 0.745 842 L CB -0.708 41.215 42.059 -0.225 0.000 0.894 842 L HN 0.341 nan 8.230 nan 0.000 0.432 843 K N -0.076 120.287 120.400 -0.062 0.000 2.020 843 K HA -0.249 4.072 4.320 0.002 0.000 0.212 843 K C 2.259 178.830 176.600 -0.048 0.000 1.050 843 K CA 2.279 58.550 56.287 -0.027 0.000 0.929 843 K CB -0.279 32.245 32.500 0.040 0.000 0.714 843 K HN 0.328 nan 8.250 nan 0.000 0.443 844 C N 0.147 119.426 119.300 -0.036 0.000 2.429 844 C HA -0.077 4.383 4.460 0.002 0.000 0.277 844 C C 2.656 177.587 174.990 -0.098 0.000 1.262 844 C CA 0.666 59.652 59.018 -0.053 0.000 1.733 844 C CB -0.572 27.159 27.740 -0.016 0.000 2.010 844 C HN 0.400 nan 8.230 nan 0.000 0.483 845 V N 0.892 120.733 119.914 -0.121 0.000 2.407 845 V HA -0.213 3.908 4.120 0.002 0.000 0.248 845 V C 2.269 178.244 176.094 -0.198 0.000 1.055 845 V CA 1.849 64.060 62.300 -0.149 0.000 1.049 845 V CB -0.491 31.228 31.823 -0.173 0.000 0.662 845 V HN 0.604 nan 8.190 nan 0.000 0.455 846 K N -0.379 119.888 120.400 -0.221 0.000 2.418 846 K HA 0.029 4.349 4.320 0.002 0.000 0.195 846 K C 0.437 177.081 176.600 0.074 0.000 1.035 846 K CA 0.094 56.236 56.287 -0.241 0.000 1.003 846 K CB 0.004 32.380 32.500 -0.207 0.000 0.793 846 K HN 0.493 nan 8.250 nan 0.000 0.494 847 D N 1.339 121.716 120.400 -0.039 0.000 2.304 847 D HA -0.034 4.607 4.640 0.002 0.000 0.250 847 D C 1.309 177.442 176.300 -0.279 0.000 1.107 847 D CA -0.133 53.825 54.000 -0.070 0.000 0.885 847 D CB 1.037 41.783 40.800 -0.089 0.000 1.192 847 D HN 0.095 nan 8.370 nan 0.000 0.436 848 Q N 2.612 122.231 119.800 -0.302 0.000 2.170 848 Q HA -0.215 4.126 4.340 0.002 0.000 0.203 848 Q C 0.573 176.329 176.000 -0.407 0.000 0.976 848 Q CA 1.109 56.546 55.803 -0.610 0.000 0.858 848 Q CB -0.034 28.551 28.738 -0.254 0.000 0.907 848 Q HN 0.392 nan 8.270 nan 0.000 0.433 849 N N 0.868 119.437 118.700 -0.220 0.000 2.333 849 N HA 0.007 4.748 4.740 0.002 0.000 0.183 849 N C 2.004 177.452 175.510 -0.104 0.000 1.030 849 N CA 1.280 54.274 53.050 -0.093 0.000 0.867 849 N CB -0.703 37.723 38.487 -0.102 0.000 1.027 849 N HN 0.394 nan 8.380 nan 0.000 0.435 850 G N 1.843 110.559 108.800 -0.139 0.000 2.442 850 G HA2 -0.320 3.641 3.960 0.002 0.000 0.219 850 G HA3 -0.320 3.641 3.960 0.002 0.000 0.219 850 G C 1.420 176.231 174.900 -0.149 0.000 1.141 850 G CA 1.423 46.457 45.100 -0.109 0.000 0.763 850 G HN 0.575 nan 8.290 nan 0.000 0.554 851 N N 0.166 118.703 118.700 -0.272 0.000 2.149 851 N HA -0.221 4.520 4.740 0.002 0.000 0.188 851 N C 1.857 177.196 175.510 -0.286 0.000 1.019 851 N CA 1.860 54.734 53.050 -0.293 0.000 0.857 851 N CB -0.763 37.501 38.487 -0.372 0.000 0.997 851 N HN 0.416 nan 8.380 nan 0.000 0.426 852 H N -0.285 118.708 119.070 -0.129 0.000 2.352 852 H HA -0.041 4.516 4.556 0.002 0.000 0.299 852 H C 2.160 177.441 175.328 -0.079 0.000 1.097 852 H CA 1.599 57.587 56.048 -0.098 0.000 1.311 852 H CB -0.495 29.204 29.762 -0.104 0.000 1.377 852 H HN 0.158 nan 8.280 nan 0.000 0.504 853 V N 0.728 120.659 119.914 0.029 0.000 2.343 853 V HA -0.197 3.924 4.120 0.002 0.000 0.247 853 V C 2.834 178.916 176.094 -0.020 0.000 1.051 853 V CA 1.277 63.577 62.300 -0.001 0.000 1.036 853 V CB -0.578 31.241 31.823 -0.008 0.000 0.654 853 V HN 0.171 nan 8.190 nan 0.000 0.451 854 V N -0.421 119.472 119.914 -0.036 0.000 2.295 854 V HA -0.329 3.792 4.120 0.002 0.000 0.246 854 V C 2.460 178.523 176.094 -0.051 0.000 1.049 854 V CA 2.089 64.366 62.300 -0.038 0.000 1.024 854 V CB -0.776 31.027 31.823 -0.033 0.000 0.648 854 V HN 0.588 nan 8.190 nan 0.000 0.447 855 Q N -0.165 119.604 119.800 -0.051 0.000 2.061 855 Q HA -0.301 4.040 4.340 0.002 0.000 0.204 855 Q C 2.373 178.332 176.000 -0.068 0.000 0.984 855 Q CA 1.930 57.703 55.803 -0.051 0.000 0.846 855 Q CB -0.278 28.444 28.738 -0.026 0.000 0.902 855 Q HN 0.450 nan 8.270 nan 0.000 0.421 856 K N 0.574 120.945 120.400 -0.048 0.000 2.147 856 K HA -0.119 4.202 4.320 0.002 0.000 0.205 856 K C 1.930 178.475 176.600 -0.091 0.000 1.049 856 K CA 1.232 57.479 56.287 -0.067 0.000 0.936 856 K CB -0.410 32.063 32.500 -0.045 0.000 0.722 856 K HN 0.203 nan 8.250 nan 0.000 0.446 857 C N -0.020 119.236 119.300 -0.073 0.000 2.432 857 C HA -0.052 4.409 4.460 0.002 0.000 0.277 857 C C 2.400 177.323 174.990 -0.111 0.000 1.249 857 C CA 0.768 59.743 59.018 -0.071 0.000 1.725 857 C CB -0.782 26.933 27.740 -0.042 0.000 2.028 857 C HN 0.488 nan 8.230 nan 0.000 0.477 858 I N 0.418 120.908 120.570 -0.133 0.000 2.361 858 I HA -0.180 3.991 4.170 0.002 0.000 0.251 858 I C 2.565 178.485 176.117 -0.328 0.000 1.133 858 I CA 1.410 62.612 61.300 -0.163 0.000 1.413 858 I CB -0.508 37.418 38.000 -0.122 0.000 1.073 858 I HN 0.439 nan 8.210 nan 0.000 0.424 859 E N -0.354 119.600 120.200 -0.411 0.000 2.152 859 E HA -0.155 4.196 4.350 0.002 0.000 0.192 859 E C 2.000 178.373 176.600 -0.378 0.000 0.983 859 E CA 1.189 57.195 56.400 -0.658 0.000 0.818 859 E CB 0.151 29.638 29.700 -0.355 0.000 0.758 859 E HN 0.555 nan 8.360 nan 0.000 0.467 860 C N -0.492 118.684 119.300 -0.206 0.000 2.800 860 C HA 0.230 4.691 4.460 0.002 0.000 0.379 860 C C 0.793 175.739 174.990 -0.073 0.000 1.304 860 C CA -0.550 58.400 59.018 -0.114 0.000 1.960 860 C CB 0.484 28.174 27.740 -0.083 0.000 2.599 860 C HN -0.025 nan 8.230 nan 0.000 0.578 861 V N 2.405 122.278 119.914 -0.069 0.000 2.546 861 V HA 0.155 4.276 4.120 0.002 0.000 0.284 861 V C 0.100 176.181 176.094 -0.022 0.000 1.050 861 V CA -0.117 62.164 62.300 -0.030 0.000 0.981 861 V CB 0.783 32.599 31.823 -0.011 0.000 0.990 861 V HN 0.476 nan 8.190 nan 0.000 0.474 862 Q N 5.374 125.172 119.800 -0.003 0.000 2.308 862 Q HA -0.028 4.313 4.340 0.002 0.000 0.313 862 Q C -1.476 174.529 176.000 0.009 0.000 1.075 862 Q CA -0.708 55.098 55.803 0.005 0.000 0.995 862 Q CB 0.515 29.260 28.738 0.012 0.000 1.107 862 Q HN 0.513 nan 8.270 nan 0.000 0.380 863 P HA -0.245 nan 4.420 nan 0.000 0.218 863 P C 1.153 178.458 177.300 0.008 0.000 1.149 863 P CA 1.094 64.194 63.100 0.001 0.000 0.817 863 P CB 0.092 31.795 31.700 0.005 0.000 0.785 864 Q N -0.227 119.584 119.800 0.019 0.000 2.170 864 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 864 Q C 1.713 177.747 176.000 0.057 0.000 0.976 864 Q CA 1.860 57.681 55.803 0.030 0.000 0.858 864 Q CB -1.577 27.178 28.738 0.028 0.000 0.907 864 Q HN 0.102 nan 8.270 nan 0.000 0.433 865 S N 0.540 116.278 115.700 0.063 0.000 2.595 865 S HA 0.103 4.574 4.470 0.002 0.000 0.235 865 S C 1.523 176.225 174.600 0.171 0.000 0.974 865 S CA 0.422 58.691 58.200 0.115 0.000 0.942 865 S CB -0.087 63.168 63.200 0.091 0.000 0.766 865 S HN 0.383 nan 8.310 nan 0.000 0.536 866 L N 0.265 121.522 121.223 0.056 0.000 2.693 866 L HA 0.241 4.582 4.340 0.002 0.000 0.235 866 L C 2.011 178.800 176.870 -0.135 0.000 1.127 866 L CA -0.040 54.747 54.840 -0.088 0.000 0.914 866 L CB -0.145 41.842 42.059 -0.119 0.000 1.193 866 L HN 0.141 nan 8.230 nan 0.000 0.502 867 Q N 1.682 121.496 119.800 0.024 0.000 2.112 867 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 867 Q C 2.075 178.099 176.000 0.040 0.000 0.987 867 Q CA 2.489 58.312 55.803 0.032 0.000 0.858 867 Q CB -0.346 28.439 28.738 0.078 0.000 0.905 867 Q HN 0.619 nan 8.270 nan 0.000 0.420 868 F N -1.389 118.577 119.950 0.026 0.000 2.202 868 F HA -0.101 4.427 4.527 0.002 0.000 0.301 868 F C 1.684 177.528 175.800 0.072 0.000 1.082 868 F CA 0.883 58.904 58.000 0.035 0.000 1.313 868 F CB -0.570 38.441 39.000 0.018 0.000 1.024 868 F HN 0.056 nan 8.300 nan 0.000 0.495 869 I N 1.031 121.088 120.570 -0.855 0.000 2.099 869 I HA -0.306 3.865 4.170 0.002 0.000 0.239 869 I C 2.577 178.722 176.117 0.046 0.000 1.066 869 I CA 1.849 62.895 61.300 -0.424 0.000 1.324 869 I CB -0.548 37.188 38.000 -0.440 0.000 1.037 869 I HN 0.174 nan 8.210 nan 0.000 0.401 870 I N 0.540 121.061 120.570 -0.082 0.000 2.208 870 I HA -0.320 3.851 4.170 0.002 0.000 0.245 870 I C 2.078 178.265 176.117 0.117 0.000 1.097 870 I CA 1.361 62.626 61.300 -0.058 0.000 1.363 870 I CB -0.550 37.376 38.000 -0.124 0.000 1.051 870 I HN 0.265 nan 8.210 nan 0.000 0.413 871 D N 1.216 121.671 120.400 0.091 0.000 2.123 871 D HA -0.174 4.467 4.640 0.002 0.000 0.196 871 D C 2.190 178.565 176.300 0.125 0.000 0.992 871 D CA 1.598 55.661 54.000 0.105 0.000 0.833 871 D CB -0.225 40.633 40.800 0.097 0.000 0.954 871 D HN 0.366 nan 8.370 nan 0.000 0.455 872 A N -0.393 122.507 122.820 0.134 0.000 2.178 872 A HA -0.110 4.211 4.320 0.002 0.000 0.218 872 A C 1.534 179.089 177.584 -0.048 0.000 1.157 872 A CA 0.585 52.642 52.037 0.033 0.000 0.689 872 A CB -0.753 18.234 19.000 -0.022 0.000 0.787 872 A HN 0.141 nan 8.150 nan 0.000 0.465 873 F N -0.079 119.848 119.950 -0.038 0.000 2.789 873 F HA 0.173 4.701 4.527 0.002 0.000 0.300 873 F C 1.193 176.986 175.800 -0.011 0.000 1.132 873 F CA 0.117 58.096 58.000 -0.035 0.000 1.404 873 F CB 0.190 39.160 39.000 -0.050 0.000 1.114 873 F HN -0.030 nan 8.300 nan 0.000 0.584 874 K N 0.747 121.229 120.400 0.137 0.000 2.472 874 K HA 0.095 4.416 4.320 0.002 0.000 0.280 874 K C 1.271 177.912 176.600 0.070 0.000 1.028 874 K CA 1.067 57.410 56.287 0.093 0.000 1.045 874 K CB 0.048 32.587 32.500 0.065 0.000 0.902 874 K HN 0.472 nan 8.250 nan 0.000 0.478 875 G N 3.429 112.279 108.800 0.083 0.000 2.189 875 G HA2 -0.252 3.709 3.960 0.002 0.000 0.267 875 G HA3 -0.252 3.709 3.960 0.002 0.000 0.267 875 G C 0.531 175.481 174.900 0.083 0.000 0.975 875 G CA 0.345 45.494 45.100 0.082 0.000 0.644 875 G HN 0.648 nan 8.290 nan 0.000 0.537 876 Q N -0.418 119.428 119.800 0.077 0.000 2.247 876 Q HA 0.371 4.712 4.340 0.002 0.000 0.211 876 Q C 2.529 178.584 176.000 0.092 0.000 0.861 876 Q CA 0.655 56.482 55.803 0.040 0.000 0.949 876 Q CB 0.269 28.961 28.738 -0.078 0.000 1.115 876 Q HN 0.475 nan 8.270 nan 0.000 0.507 877 V N 0.755 120.766 119.914 0.162 0.000 2.332 877 V HA -0.256 3.864 4.120 0.002 0.000 0.248 877 V C 1.943 178.117 176.094 0.133 0.000 1.055 877 V CA 1.998 64.402 62.300 0.173 0.000 1.038 877 V CB -0.726 31.194 31.823 0.161 0.000 0.651 877 V HN 0.284 nan 8.190 nan 0.000 0.450 878 F N 0.403 120.341 119.950 -0.019 0.000 2.084 878 F HA -0.180 4.348 4.527 0.001 0.000 0.296 878 F C 2.328 178.069 175.800 -0.099 0.000 1.111 878 F CA 1.921 59.832 58.000 -0.147 0.000 1.224 878 F CB -0.184 38.495 39.000 -0.536 0.000 0.991 878 F HN -0.076 nan 8.300 nan 0.000 0.471 879 V N 1.120 120.924 119.914 -0.183 0.000 2.332 879 V HA -0.338 3.783 4.120 0.002 0.000 0.248 879 V C 2.364 178.353 176.094 -0.175 0.000 1.055 879 V CA 2.094 64.259 62.300 -0.225 0.000 1.038 879 V CB -0.680 31.104 31.823 -0.065 0.000 0.651 879 V HN 0.406 nan 8.190 nan 0.000 0.450 880 L N -0.572 120.591 121.223 -0.100 0.000 2.156 880 L HA -0.091 4.250 4.340 0.002 0.000 0.208 880 L C 2.464 179.302 176.870 -0.054 0.000 1.095 880 L CA 1.248 56.047 54.840 -0.069 0.000 0.770 880 L CB -0.438 41.612 42.059 -0.016 0.000 0.914 880 L HN 0.294 nan 8.230 nan 0.000 0.439 881 S N -0.947 114.699 115.700 -0.091 0.000 2.453 881 S HA -0.099 4.372 4.470 0.002 0.000 0.231 881 S C 1.772 176.311 174.600 -0.101 0.000 1.005 881 S CA 1.469 59.625 58.200 -0.073 0.000 0.949 881 S CB -0.188 62.987 63.200 -0.042 0.000 0.774 881 S HN 0.589 nan 8.310 nan 0.000 0.510 882 T N -0.783 113.630 114.554 -0.234 0.000 3.188 882 T HA 0.117 4.468 4.350 0.002 0.000 0.250 882 T C 0.186 174.875 174.700 -0.018 0.000 1.077 882 T CA -0.234 61.756 62.100 -0.183 0.000 0.967 882 T CB -0.214 68.374 68.868 -0.467 0.000 1.006 882 T HN 0.292 nan 8.240 nan 0.000 0.552 883 H N 2.254 121.206 119.070 -0.196 0.000 2.467 883 H HA 0.301 4.859 4.556 0.002 0.000 0.326 883 H C -1.894 173.023 175.328 -0.684 0.000 1.094 883 H CA -2.321 53.532 56.048 -0.325 0.000 1.253 883 H CB 2.591 32.205 29.762 -0.246 0.000 1.439 883 H HN -0.103 nan 8.280 nan 0.000 0.479 884 P HA -0.202 nan 4.420 nan 0.000 0.217 884 P C 0.395 177.284 177.300 -0.686 0.000 1.151 884 P CA 1.575 63.801 63.100 -1.456 0.000 0.849 884 P CB 0.259 31.220 31.700 -1.231 0.000 0.787 885 Y N -0.718 119.584 120.300 0.003 0.000 2.464 885 Y HA 0.308 4.859 4.550 0.002 0.000 0.288 885 Y C 2.942 178.758 175.900 -0.139 0.000 1.133 885 Y CA 0.229 58.276 58.100 -0.088 0.000 1.223 885 Y CB -1.693 36.701 38.460 -0.110 0.000 1.187 885 Y HN -0.100 nan 8.280 nan 0.000 0.539 886 G N 0.862 109.611 108.800 -0.086 0.000 2.624 886 G HA2 -0.391 3.570 3.960 0.002 0.000 0.221 886 G HA3 -0.391 3.570 3.960 0.002 0.000 0.221 886 G C 1.778 176.655 174.900 -0.039 0.000 1.169 886 G CA 2.207 47.218 45.100 -0.147 0.000 0.771 886 G HN 0.608 nan 8.290 nan 0.000 0.598 887 C N 0.042 119.316 119.300 -0.043 0.000 2.411 887 C HA 0.142 4.603 4.460 0.002 0.000 0.279 887 C C 2.745 177.718 174.990 -0.029 0.000 1.288 887 C CA 0.803 59.809 59.018 -0.021 0.000 1.764 887 C CB -0.985 26.763 27.740 0.014 0.000 1.974 887 C HN 0.341 nan 8.230 nan 0.000 0.498 888 R N 1.371 121.853 120.500 -0.030 0.000 2.075 888 R HA -0.011 4.330 4.340 0.002 0.000 0.232 888 R C 2.354 178.625 176.300 -0.048 0.000 1.126 888 R CA 1.337 57.420 56.100 -0.029 0.000 0.963 888 R CB -1.170 29.123 30.300 -0.012 0.000 0.858 888 R HN 0.580 nan 8.270 nan 0.000 0.435 889 V N 1.887 121.777 119.914 -0.040 0.000 2.295 889 V HA -0.217 3.904 4.120 0.002 0.000 0.246 889 V C 2.508 178.540 176.094 -0.103 0.000 1.049 889 V CA 1.419 63.693 62.300 -0.043 0.000 1.024 889 V CB -0.423 31.416 31.823 0.026 0.000 0.648 889 V HN 0.146 nan 8.190 nan 0.000 0.447 890 I N -0.003 120.508 120.570 -0.098 0.000 2.208 890 I HA -0.306 3.865 4.170 0.002 0.000 0.245 890 I C 2.590 178.567 176.117 -0.233 0.000 1.097 890 I CA 1.788 62.983 61.300 -0.175 0.000 1.363 890 I CB -1.213 36.727 38.000 -0.101 0.000 1.051 890 I HN 0.476 nan 8.210 nan 0.000 0.413 891 Q N -0.035 119.617 119.800 -0.247 0.000 2.084 891 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 891 Q C 2.381 178.181 176.000 -0.334 0.000 0.978 891 Q CA 1.191 56.711 55.803 -0.471 0.000 0.844 891 Q CB -0.123 28.383 28.738 -0.387 0.000 0.898 891 Q HN 0.389 nan 8.270 nan 0.000 0.426 892 R N 0.521 120.936 120.500 -0.141 0.000 2.091 892 R HA -0.105 4.236 4.340 0.002 0.000 0.238 892 R C 2.189 178.487 176.300 -0.002 0.000 1.136 892 R CA 1.151 57.249 56.100 -0.004 0.000 0.959 892 R CB -0.778 29.530 30.300 0.013 0.000 0.856 892 R HN 0.361 nan 8.270 nan 0.000 0.437 893 I N 0.954 121.451 120.570 -0.121 0.000 2.208 893 I HA -0.285 3.886 4.170 0.002 0.000 0.245 893 I C 2.246 178.286 176.117 -0.128 0.000 1.097 893 I CA 1.222 62.431 61.300 -0.152 0.000 1.363 893 I CB -0.209 37.614 38.000 -0.297 0.000 1.051 893 I HN 0.071 nan 8.210 nan 0.000 0.413 894 L N -0.015 121.107 121.223 -0.168 0.000 2.275 894 L HA -0.187 4.154 4.340 0.002 0.000 0.215 894 L C 2.274 179.103 176.870 -0.070 0.000 1.119 894 L CA 1.171 55.940 54.840 -0.118 0.000 0.790 894 L CB -0.438 41.537 42.059 -0.140 0.000 0.919 894 L HN 0.276 nan 8.230 nan 0.000 0.443 895 E N -1.017 119.115 120.200 -0.114 0.000 2.076 895 E HA -0.145 4.206 4.350 0.002 0.000 0.190 895 E C 1.704 178.097 176.600 -0.345 0.000 0.979 895 E CA 1.054 57.309 56.400 -0.242 0.000 0.807 895 E CB 0.089 29.557 29.700 -0.386 0.000 0.761 895 E HN 0.566 nan 8.360 nan 0.000 0.454 896 H N -1.543 117.490 119.070 -0.062 0.000 2.681 896 H HA 0.227 4.784 4.556 0.002 0.000 0.268 896 H C 0.268 175.564 175.328 -0.054 0.000 0.967 896 H CA -0.305 55.710 56.048 -0.055 0.000 1.233 896 H CB 0.517 30.244 29.762 -0.059 0.000 1.445 896 H HN 0.044 nan 8.280 nan 0.000 0.494 897 C N 1.901 121.221 119.300 0.033 0.000 2.595 897 C HA 0.244 4.705 4.460 0.002 0.000 0.384 897 C C 1.230 176.211 174.990 -0.015 0.000 1.289 897 C CA -0.550 58.464 59.018 -0.007 0.000 2.372 897 C CB 0.644 28.352 27.740 -0.052 0.000 2.593 897 C HN 0.555 nan 8.230 nan 0.000 0.639 898 T N 0.192 114.739 114.554 -0.012 0.000 2.900 898 T HA 0.306 4.657 4.350 0.002 0.000 0.307 898 T C 1.104 175.796 174.700 -0.012 0.000 1.065 898 T CA 0.154 62.249 62.100 -0.008 0.000 1.105 898 T CB 0.732 69.598 68.868 -0.003 0.000 0.979 898 T HN 0.857 nan 8.240 nan 0.000 0.544 899 A N 1.718 124.536 122.820 -0.005 0.000 1.917 899 A HA -0.140 4.181 4.320 0.002 0.000 0.219 899 A C 2.333 179.916 177.584 -0.002 0.000 1.182 899 A CA 2.055 54.092 52.037 -0.000 0.000 0.633 899 A CB -1.066 17.939 19.000 0.007 0.000 0.819 899 A HN 1.005 nan 8.150 nan 0.000 0.448 900 E N -0.639 119.560 120.200 -0.001 0.000 2.051 900 E HA -0.241 4.110 4.350 0.002 0.000 0.192 900 E C 2.341 178.937 176.600 -0.007 0.000 0.991 900 E CA 1.456 57.856 56.400 -0.000 0.000 0.799 900 E CB -0.214 29.488 29.700 0.003 0.000 0.748 900 E HN 0.757 nan 8.360 nan 0.000 0.449 901 Q N -0.308 119.483 119.800 -0.015 0.000 2.135 901 Q HA -0.143 4.197 4.340 0.002 0.000 0.204 901 Q C 2.269 178.243 176.000 -0.043 0.000 0.981 901 Q CA 1.886 57.673 55.803 -0.028 0.000 0.856 901 Q CB -0.178 28.538 28.738 -0.037 0.000 0.902 901 Q HN 0.356 nan 8.270 nan 0.000 0.425 902 T N -1.556 112.972 114.554 -0.044 0.000 3.088 902 T HA 0.014 4.365 4.350 0.002 0.000 0.259 902 T C 1.655 176.334 174.700 -0.035 0.000 1.122 902 T CA -0.100 61.965 62.100 -0.058 0.000 1.095 902 T CB -0.004 68.828 68.868 -0.059 0.000 0.930 902 T HN -0.002 nan 8.240 nan 0.000 0.508 903 L N 2.984 124.199 121.223 -0.014 0.000 1.976 903 L HA -0.037 4.303 4.340 0.002 0.000 0.223 903 L C -0.401 176.472 176.870 0.005 0.000 1.081 903 L CA 2.279 57.122 54.840 0.004 0.000 0.784 903 L CB -1.283 40.782 42.059 0.011 0.000 0.896 903 L HN 0.221 nan 8.230 nan 0.000 0.438 904 P HA -0.157 nan 4.420 nan 0.000 0.220 904 P C 2.021 179.324 177.300 0.005 0.000 1.148 904 P CA 1.387 64.493 63.100 0.011 0.000 0.803 904 P CB -0.148 31.562 31.700 0.016 0.000 0.782 905 I N -0.365 120.190 120.570 -0.024 0.000 2.179 905 I HA -0.185 3.986 4.170 0.002 0.000 0.242 905 I C 2.659 178.746 176.117 -0.049 0.000 1.088 905 I CA 1.263 62.539 61.300 -0.041 0.000 1.357 905 I CB -1.455 36.484 38.000 -0.102 0.000 1.051 905 I HN -0.039 nan 8.210 nan 0.000 0.409 906 L N 0.329 121.514 121.223 -0.063 0.000 2.083 906 L HA -0.213 4.128 4.340 0.002 0.000 0.209 906 L C 2.628 179.419 176.870 -0.132 0.000 1.083 906 L CA 1.313 56.074 54.840 -0.131 0.000 0.752 906 L CB -0.514 41.509 42.059 -0.061 0.000 0.899 906 L HN 0.324 nan 8.230 nan 0.000 0.433 907 E N 0.203 120.408 120.200 0.009 0.000 2.077 907 E HA -0.285 4.066 4.350 0.002 0.000 0.193 907 E C 2.039 178.662 176.600 0.039 0.000 0.989 907 E CA 1.412 57.855 56.400 0.071 0.000 0.800 907 E CB 0.108 29.843 29.700 0.058 0.000 0.746 907 E HN 0.461 nan 8.360 nan 0.000 0.452 908 E N 0.048 120.264 120.200 0.027 0.000 2.106 908 E HA -0.136 4.215 4.350 0.002 0.000 0.192 908 E C 2.248 178.906 176.600 0.096 0.000 0.984 908 E CA 0.555 56.997 56.400 0.069 0.000 0.806 908 E CB 0.065 29.829 29.700 0.107 0.000 0.750 908 E HN 0.274 nan 8.360 nan 0.000 0.458 909 L N 0.351 121.584 121.223 0.017 0.000 2.083 909 L HA -0.212 4.129 4.340 0.002 0.000 0.209 909 L C 2.441 179.290 176.870 -0.035 0.000 1.083 909 L CA 0.906 55.744 54.840 -0.004 0.000 0.752 909 L CB -0.491 41.494 42.059 -0.124 0.000 0.899 909 L HN 0.285 nan 8.230 nan 0.000 0.433 910 H N -0.198 118.889 119.070 0.028 0.000 2.389 910 H HA -0.147 4.409 4.556 0.001 0.000 0.299 910 H C 2.175 177.466 175.328 -0.062 0.000 1.081 910 H CA 1.111 57.154 56.048 -0.008 0.000 1.345 910 H CB -0.101 29.652 29.762 -0.014 0.000 1.393 910 H HN 0.435 nan 8.280 nan 0.000 0.520 911 Q N -0.238 119.549 119.800 -0.021 0.000 2.439 911 Q HA -0.117 4.224 4.340 0.002 0.000 0.211 911 Q C 0.528 176.242 176.000 -0.477 0.000 0.978 911 Q CA 1.078 56.725 55.803 -0.259 0.000 0.897 911 Q CB 0.105 28.613 28.738 -0.382 0.000 0.956 911 Q HN 0.653 nan 8.270 nan 0.000 0.483 912 H N -2.821 116.225 119.070 -0.039 0.000 2.885 912 H HA 0.166 4.723 4.556 0.002 0.000 0.254 912 H C 1.125 176.434 175.328 -0.031 0.000 1.185 912 H CA -0.084 55.890 56.048 -0.122 0.000 1.029 912 H CB 0.858 30.487 29.762 -0.221 0.000 1.743 912 H HN 0.074 nan 8.280 nan 0.000 0.632 913 T N 0.288 114.896 114.554 0.090 0.000 2.620 913 T HA -0.301 4.050 4.350 0.002 0.000 0.267 913 T C 1.858 176.591 174.700 0.054 0.000 1.044 913 T CA 2.016 64.166 62.100 0.085 0.000 1.161 913 T CB 0.016 68.936 68.868 0.087 0.000 0.862 913 T HN 0.529 nan 8.240 nan 0.000 0.438 914 E N 0.369 120.583 120.200 0.023 0.000 2.033 914 E HA -0.268 4.083 4.350 0.002 0.000 0.199 914 E C 2.436 179.039 176.600 0.006 0.000 1.011 914 E CA 1.541 57.941 56.400 -0.000 0.000 0.815 914 E CB -0.061 29.630 29.700 -0.014 0.000 0.755 914 E HN 0.417 nan 8.360 nan 0.000 0.451 915 Q N 0.373 120.190 119.800 0.028 0.000 2.084 915 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 915 Q C 2.287 178.376 176.000 0.149 0.000 0.978 915 Q CA 1.177 57.028 55.803 0.079 0.000 0.844 915 Q CB -0.237 28.527 28.738 0.043 0.000 0.898 915 Q HN 0.337 nan 8.270 nan 0.000 0.426 916 L N 0.002 121.347 121.223 0.204 0.000 2.012 916 L HA -0.174 4.167 4.340 0.002 0.000 0.210 916 L C 2.257 179.137 176.870 0.016 0.000 1.073 916 L CA 1.306 56.248 54.840 0.170 0.000 0.748 916 L CB -0.839 41.333 42.059 0.189 0.000 0.891 916 L HN 0.277 nan 8.230 nan 0.000 0.431 917 V N -2.972 116.934 119.914 -0.013 0.000 2.720 917 V HA -0.239 3.882 4.120 0.002 0.000 0.256 917 V C 1.858 177.864 176.094 -0.146 0.000 1.082 917 V CA 1.465 63.719 62.300 -0.076 0.000 1.101 917 V CB -0.523 31.262 31.823 -0.064 0.000 0.693 917 V HN 0.536 nan 8.190 nan 0.000 0.479 918 Q N 0.197 119.899 119.800 -0.164 0.000 2.384 918 Q HA 0.145 4.486 4.340 0.002 0.000 0.207 918 Q C 0.482 176.463 176.000 -0.032 0.000 0.904 918 Q CA 0.289 55.931 55.803 -0.267 0.000 0.933 918 Q CB 0.281 28.816 28.738 -0.337 0.000 1.077 918 Q HN 0.788 nan 8.270 nan 0.000 0.522 919 D N 0.499 120.825 120.400 -0.123 0.000 2.341 919 D HA -0.074 4.567 4.640 0.002 0.000 0.245 919 D C 1.163 177.033 176.300 -0.718 0.000 1.106 919 D CA 0.061 53.901 54.000 -0.267 0.000 0.905 919 D CB 0.950 41.640 40.800 -0.183 0.000 1.202 919 D HN 0.069 nan 8.370 nan 0.000 0.426 920 Q N 2.170 121.303 119.800 -1.112 0.000 2.226 920 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 920 Q C 0.568 175.911 176.000 -1.096 0.000 0.975 920 Q CA 1.434 56.124 55.803 -1.854 0.000 0.866 920 Q CB -0.147 27.743 28.738 -1.415 0.000 0.915 920 Q HN 0.745 nan 8.270 nan 0.000 0.440 921 Y N -0.109 119.966 120.300 -0.375 0.000 2.506 921 Y HA 0.308 4.859 4.550 0.002 0.000 0.287 921 Y C 2.671 178.514 175.900 -0.095 0.000 1.147 921 Y CA -0.091 57.951 58.100 -0.096 0.000 1.241 921 Y CB -0.272 38.134 38.460 -0.090 0.000 1.279 921 Y HN 0.192 nan 8.280 nan 0.000 0.527 922 G N 1.705 110.481 108.800 -0.041 0.000 2.547 922 G HA2 -0.441 3.520 3.960 0.002 0.000 0.221 922 G HA3 -0.441 3.520 3.960 0.002 0.000 0.221 922 G C 1.220 176.077 174.900 -0.073 0.000 1.140 922 G CA 1.808 46.879 45.100 -0.048 0.000 0.760 922 G HN 0.663 nan 8.290 nan 0.000 0.583 923 N N -0.748 117.815 118.700 -0.227 0.000 2.205 923 N HA -0.200 4.541 4.740 0.002 0.000 0.186 923 N C 1.847 177.228 175.510 -0.214 0.000 1.015 923 N CA 1.707 54.598 53.050 -0.264 0.000 0.862 923 N CB -0.556 37.696 38.487 -0.390 0.000 0.986 923 N HN 0.416 nan 8.380 nan 0.000 0.429 924 Y N 0.212 120.514 120.300 0.004 0.000 2.314 924 Y HA 0.066 4.617 4.550 0.002 0.000 0.293 924 Y C 2.421 178.361 175.900 0.067 0.000 1.129 924 Y CA 0.367 58.493 58.100 0.043 0.000 1.201 924 Y CB -0.400 38.096 38.460 0.060 0.000 0.999 924 Y HN -0.017 nan 8.280 nan 0.000 0.541 925 V N -0.205 119.816 119.914 0.177 0.000 2.295 925 V HA -0.282 3.839 4.120 0.002 0.000 0.246 925 V C 2.253 178.409 176.094 0.103 0.000 1.049 925 V CA 1.337 63.702 62.300 0.109 0.000 1.024 925 V CB -0.623 31.228 31.823 0.047 0.000 0.648 925 V HN 0.277 nan 8.190 nan 0.000 0.447 926 I N 0.038 120.645 120.570 0.063 0.000 2.163 926 I HA -0.295 3.876 4.170 0.002 0.000 0.243 926 I C 2.622 178.770 176.117 0.052 0.000 1.085 926 I CA 1.635 62.962 61.300 0.046 0.000 1.347 926 I CB -1.481 36.532 38.000 0.022 0.000 1.044 926 I HN 0.445 nan 8.210 nan 0.000 0.408 927 Q N -0.706 119.124 119.800 0.051 0.000 2.112 927 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 927 Q C 2.356 178.358 176.000 0.002 0.000 0.987 927 Q CA 1.636 57.449 55.803 0.017 0.000 0.858 927 Q CB -0.343 28.428 28.738 0.055 0.000 0.905 927 Q HN 0.567 nan 8.270 nan 0.000 0.420 928 H N 0.007 119.086 119.070 0.016 0.000 2.321 928 H HA -0.100 4.457 4.556 0.002 0.000 0.300 928 H C 2.031 177.376 175.328 0.028 0.000 1.087 928 H CA 1.545 57.627 56.048 0.056 0.000 1.319 928 H CB 0.097 29.922 29.762 0.105 0.000 1.379 928 H HN 0.072 nan 8.280 nan 0.000 0.501 929 V N 1.360 121.387 119.914 0.189 0.000 2.332 929 V HA -0.275 3.846 4.120 0.002 0.000 0.248 929 V C 3.003 179.114 176.094 0.028 0.000 1.055 929 V CA 1.667 64.034 62.300 0.112 0.000 1.038 929 V CB -0.671 31.195 31.823 0.072 0.000 0.651 929 V HN 0.291 nan 8.190 nan 0.000 0.450 930 L N -0.509 120.699 121.223 -0.025 0.000 2.093 930 L HA -0.176 4.165 4.340 0.002 0.000 0.208 930 L C 2.492 179.244 176.870 -0.196 0.000 1.085 930 L CA 1.635 56.434 54.840 -0.070 0.000 0.755 930 L CB -0.503 41.517 42.059 -0.065 0.000 0.904 930 L HN 0.363 nan 8.230 nan 0.000 0.435 931 E N -1.369 118.579 120.200 -0.419 0.000 2.230 931 E HA -0.108 4.242 4.350 0.002 0.000 0.192 931 E C 1.359 177.578 176.600 -0.635 0.000 0.987 931 E CA 0.846 56.808 56.400 -0.729 0.000 0.841 931 E CB 0.199 29.231 29.700 -1.112 0.000 0.783 931 E HN 0.635 nan 8.360 nan 0.000 0.481 932 H N -1.665 117.338 119.070 -0.112 0.000 3.457 932 H HA 0.236 4.793 4.556 0.002 0.000 0.255 932 H C 0.841 176.170 175.328 0.001 0.000 1.082 932 H CA -0.057 55.951 56.048 -0.067 0.000 1.189 932 H CB 0.937 30.620 29.762 -0.131 0.000 1.511 932 H HN 0.028 nan 8.280 nan 0.000 0.527 933 G N 0.797 109.663 108.800 0.109 0.000 2.621 933 G HA2 0.285 4.246 3.960 0.002 0.000 0.271 933 G HA3 0.285 4.246 3.960 0.002 0.000 0.271 933 G C -0.252 174.688 174.900 0.067 0.000 1.236 933 G CA -0.781 44.374 45.100 0.092 0.000 0.958 933 G HN 0.178 nan 8.290 nan 0.000 0.512 934 R N 0.501 121.038 120.500 0.063 0.000 2.490 934 R HA 0.171 4.512 4.340 0.002 0.000 0.280 934 R C -1.620 174.710 176.300 0.049 0.000 1.077 934 R CA -1.300 54.830 56.100 0.050 0.000 1.065 934 R CB 0.809 31.137 30.300 0.046 0.000 1.003 934 R HN 0.233 nan 8.270 nan 0.000 0.470 935 P HA -0.242 nan 4.420 nan 0.000 0.216 935 P C 0.388 177.704 177.300 0.027 0.000 1.157 935 P CA 1.456 64.574 63.100 0.030 0.000 0.880 935 P CB 0.237 31.949 31.700 0.020 0.000 0.791 936 E N -0.600 119.614 120.200 0.023 0.000 2.171 936 E HA -0.195 4.156 4.350 0.002 0.000 0.197 936 E C 1.750 178.356 176.600 0.009 0.000 0.997 936 E CA 1.355 57.759 56.400 0.008 0.000 0.810 936 E CB -0.907 28.798 29.700 0.007 0.000 0.738 936 E HN 0.405 nan 8.360 nan 0.000 0.467 937 D N 0.371 120.812 120.400 0.069 0.000 2.137 937 D HA -0.053 4.588 4.640 0.002 0.000 0.202 937 D C 1.667 178.050 176.300 0.139 0.000 0.970 937 D CA 0.720 54.818 54.000 0.164 0.000 0.837 937 D CB -0.014 40.930 40.800 0.241 0.000 0.981 937 D HN 0.161 nan 8.370 nan 0.000 0.475 938 K N 0.866 121.319 120.400 0.088 0.000 2.044 938 K HA -0.097 4.223 4.320 0.002 0.000 0.210 938 K C 2.333 178.956 176.600 0.039 0.000 1.049 938 K CA 1.097 57.424 56.287 0.066 0.000 0.927 938 K CB -0.126 32.403 32.500 0.049 0.000 0.713 938 K HN -0.078 nan 8.250 nan 0.000 0.443 939 S N 1.110 116.818 115.700 0.013 0.000 2.383 939 S HA -0.152 4.319 4.470 0.002 0.000 0.229 939 S C 1.812 176.387 174.600 -0.042 0.000 1.030 939 S CA 1.292 59.485 58.200 -0.012 0.000 1.002 939 S CB -0.106 63.082 63.200 -0.020 0.000 0.829 939 S HN 0.262 nan 8.310 nan 0.000 0.467 940 K N 0.654 120.996 120.400 -0.096 0.000 2.026 940 K HA -0.017 4.304 4.320 0.002 0.000 0.208 940 K C 1.940 178.495 176.600 -0.074 0.000 1.048 940 K CA 1.261 57.430 56.287 -0.196 0.000 0.929 940 K CB -0.256 31.869 32.500 -0.625 0.000 0.713 940 K HN 0.293 nan 8.250 nan 0.000 0.439 941 I N 0.050 120.640 120.570 0.033 0.000 2.202 941 I HA -0.279 3.892 4.170 0.002 0.000 0.242 941 I C 2.097 178.232 176.117 0.030 0.000 1.091 941 I CA 0.924 62.269 61.300 0.075 0.000 1.368 941 I CB -0.170 37.894 38.000 0.106 0.000 1.058 941 I HN -0.047 nan 8.210 nan 0.000 0.410 942 V N 0.797 120.723 119.914 0.020 0.000 2.380 942 V HA -0.320 3.801 4.120 0.002 0.000 0.251 942 V C 2.657 178.752 176.094 0.001 0.000 1.063 942 V CA 2.339 64.646 62.300 0.011 0.000 1.055 942 V CB -0.754 31.076 31.823 0.011 0.000 0.657 942 V HN 0.660 nan 8.190 nan 0.000 0.455 943 S N -0.655 115.038 115.700 -0.011 0.000 2.423 943 S HA -0.172 4.299 4.470 0.002 0.000 0.231 943 S C 1.750 176.341 174.600 -0.014 0.000 1.014 943 S CA 1.174 59.364 58.200 -0.018 0.000 0.965 943 S CB -0.319 62.861 63.200 -0.033 0.000 0.785 943 S HN 0.656 nan 8.310 nan 0.000 0.495 944 E N 0.970 121.165 120.200 -0.008 0.000 2.208 944 E HA 0.031 4.382 4.350 0.002 0.000 0.193 944 E C 1.876 178.474 176.600 -0.002 0.000 0.988 944 E CA 0.546 56.944 56.400 -0.004 0.000 0.828 944 E CB -0.170 29.535 29.700 0.008 0.000 0.763 944 E HN 0.523 nan 8.360 nan 0.000 0.478 945 I N 0.782 121.353 120.570 0.001 0.000 2.480 945 I HA -0.072 4.099 4.170 0.002 0.000 0.251 945 I C 1.040 177.158 176.117 0.001 0.000 1.124 945 I CA 0.399 61.700 61.300 0.001 0.000 1.444 945 I CB -0.616 37.387 38.000 0.005 0.000 1.098 945 I HN -0.088 nan 8.210 nan 0.000 0.428 946 R N 1.288 121.788 120.500 0.000 0.000 2.619 946 R HA 0.064 4.405 4.340 0.002 0.000 0.268 946 R C 1.348 177.648 176.300 0.000 0.000 0.990 946 R CA 1.096 57.197 56.100 0.001 0.000 1.092 946 R CB -0.487 29.812 30.300 -0.002 0.000 0.935 946 R HN 0.530 nan 8.270 nan 0.000 0.415 947 G N 2.244 111.046 108.800 0.003 0.000 2.284 947 G HA2 -0.352 3.609 3.960 0.002 0.000 0.247 947 G HA3 -0.352 3.609 3.960 0.002 0.000 0.247 947 G C 0.489 175.392 174.900 0.005 0.000 1.012 947 G CA 0.589 45.691 45.100 0.004 0.000 0.618 947 G HN 0.575 nan 8.290 nan 0.000 0.521 948 K N 0.333 120.736 120.400 0.005 0.000 2.478 948 K HA 0.525 4.846 4.320 0.002 0.000 0.205 948 K C 1.820 178.425 176.600 0.009 0.000 1.033 948 K CA 0.312 56.603 56.287 0.006 0.000 1.091 948 K CB 1.230 33.731 32.500 0.001 0.000 0.844 948 K HN 0.224 nan 8.250 nan 0.000 0.507 949 V N 1.446 121.366 119.914 0.010 0.000 2.255 949 V HA -0.286 3.835 4.120 0.002 0.000 0.247 949 V C 2.137 178.240 176.094 0.015 0.000 1.051 949 V CA 1.775 64.082 62.300 0.012 0.000 1.018 949 V CB -0.363 31.468 31.823 0.013 0.000 0.641 949 V HN 0.334 nan 8.190 nan 0.000 0.445 950 L N 0.952 122.185 121.223 0.016 0.000 1.989 950 L HA -0.109 4.232 4.340 0.002 0.000 0.211 950 L C 2.462 179.344 176.870 0.020 0.000 1.071 950 L CA 2.538 57.389 54.840 0.017 0.000 0.749 950 L CB -1.115 40.956 42.059 0.020 0.000 0.890 950 L HN 0.213 nan 8.230 nan 0.000 0.431 951 A N -0.346 122.488 122.820 0.023 0.000 1.865 951 A HA -0.201 4.120 4.320 0.002 0.000 0.217 951 A C 2.274 179.885 177.584 0.046 0.000 1.191 951 A CA 2.275 54.331 52.037 0.032 0.000 0.623 951 A CB -1.099 17.919 19.000 0.030 0.000 0.826 951 A HN 0.538 nan 8.150 nan 0.000 0.444 952 L N -0.389 120.855 121.223 0.034 0.000 2.141 952 L HA -0.119 4.222 4.340 0.002 0.000 0.209 952 L C 2.705 179.605 176.870 0.050 0.000 1.094 952 L CA 1.114 55.976 54.840 0.036 0.000 0.763 952 L CB -0.396 41.662 42.059 -0.002 0.000 0.908 952 L HN 0.299 nan 8.230 nan 0.000 0.437 953 S N -0.435 115.288 115.700 0.037 0.000 2.420 953 S HA -0.249 4.222 4.470 0.002 0.000 0.237 953 S C 1.805 176.443 174.600 0.063 0.000 1.023 953 S CA 1.318 59.541 58.200 0.039 0.000 0.991 953 S CB -0.190 63.021 63.200 0.018 0.000 0.792 953 S HN 0.512 nan 8.310 nan 0.000 0.488 954 Q N -0.475 119.367 119.800 0.069 0.000 2.319 954 Q HA 0.108 4.449 4.340 0.002 0.000 0.202 954 Q C 0.309 176.374 176.000 0.109 0.000 0.896 954 Q CA -0.043 55.816 55.803 0.094 0.000 0.942 954 Q CB 0.266 29.029 28.738 0.042 0.000 1.083 954 Q HN 0.520 nan 8.270 nan 0.000 0.510 955 H N 1.128 120.174 119.070 -0.040 0.000 2.652 955 H HA 0.045 4.602 4.556 0.001 0.000 0.349 955 H C 0.791 175.871 175.328 -0.415 0.000 1.099 955 H CA 0.688 56.652 56.048 -0.140 0.000 1.417 955 H CB 1.201 30.908 29.762 -0.092 0.000 1.457 955 H HN -0.011 nan 8.280 nan 0.000 0.568 956 K N 3.340 123.204 120.400 -0.894 0.000 2.147 956 K HA -0.105 4.216 4.320 0.002 0.000 0.205 956 K C 0.899 176.932 176.600 -0.945 0.000 1.049 956 K CA 1.425 56.854 56.287 -1.430 0.000 0.936 956 K CB 0.157 31.835 32.500 -1.370 0.000 0.722 956 K HN 0.514 nan 8.250 nan 0.000 0.446 957 F N -0.875 119.076 119.950 0.003 0.000 2.514 957 F HA 0.222 4.749 4.527 0.001 0.000 0.281 957 F C 2.246 177.976 175.800 -0.118 0.000 1.060 957 F CA 0.076 58.022 58.000 -0.090 0.000 1.397 957 F CB -0.006 38.943 39.000 -0.084 0.000 1.129 957 F HN -0.017 nan 8.300 nan 0.000 0.620 958 A N 0.506 123.381 122.820 0.090 0.000 2.019 958 A HA -0.176 4.145 4.320 0.002 0.000 0.219 958 A C 2.226 179.799 177.584 -0.019 0.000 1.164 958 A CA 1.851 53.849 52.037 -0.065 0.000 0.644 958 A CB -1.083 17.808 19.000 -0.181 0.000 0.805 958 A HN 0.400 nan 8.150 nan 0.000 0.449 959 S N 1.050 116.748 115.700 -0.004 0.000 2.400 959 S HA -0.237 4.234 4.470 0.002 0.000 0.232 959 S C 1.677 176.281 174.600 0.008 0.000 1.025 959 S CA 1.402 59.607 58.200 0.008 0.000 0.993 959 S CB -0.673 62.542 63.200 0.024 0.000 0.808 959 S HN 0.621 nan 8.310 nan 0.000 0.478 960 N N 1.767 120.457 118.700 -0.016 0.000 2.084 960 N HA -0.027 4.714 4.740 0.002 0.000 0.190 960 N C 1.833 177.337 175.510 -0.011 0.000 1.030 960 N CA 1.416 54.459 53.050 -0.011 0.000 0.849 960 N CB -0.884 37.578 38.487 -0.042 0.000 1.012 960 N HN 0.354 nan 8.380 nan 0.000 0.423 961 V N 1.160 121.057 119.914 -0.028 0.000 2.343 961 V HA -0.173 3.948 4.120 0.002 0.000 0.247 961 V C 2.494 178.589 176.094 0.000 0.000 1.051 961 V CA 1.147 63.435 62.300 -0.020 0.000 1.036 961 V CB -0.533 31.272 31.823 -0.031 0.000 0.654 961 V HN 0.051 nan 8.190 nan 0.000 0.451 962 V N 0.064 119.981 119.914 0.005 0.000 2.255 962 V HA -0.320 3.801 4.120 0.002 0.000 0.247 962 V C 2.504 178.615 176.094 0.029 0.000 1.051 962 V CA 2.434 64.744 62.300 0.016 0.000 1.018 962 V CB -0.696 31.138 31.823 0.018 0.000 0.641 962 V HN 0.693 nan 8.190 nan 0.000 0.445 963 E N 0.107 120.328 120.200 0.036 0.000 2.085 963 E HA -0.286 4.065 4.350 0.002 0.000 0.194 963 E C 2.255 178.895 176.600 0.066 0.000 0.994 963 E CA 1.352 57.782 56.400 0.051 0.000 0.801 963 E CB -0.033 29.701 29.700 0.057 0.000 0.743 963 E HN 0.411 nan 8.360 nan 0.000 0.453 964 K N 0.358 120.789 120.400 0.052 0.000 2.097 964 K HA -0.110 4.211 4.320 0.002 0.000 0.206 964 K C 2.281 178.939 176.600 0.097 0.000 1.049 964 K CA 1.049 57.373 56.287 0.063 0.000 0.933 964 K CB -0.684 31.793 32.500 -0.039 0.000 0.717 964 K HN 0.326 nan 8.250 nan 0.000 0.442 965 C N 0.470 119.804 119.300 0.056 0.000 2.413 965 C HA -0.081 4.380 4.460 0.002 0.000 0.276 965 C C 2.820 177.845 174.990 0.058 0.000 1.236 965 C CA 0.474 59.524 59.018 0.053 0.000 1.735 965 C CB -0.837 26.922 27.740 0.033 0.000 2.031 965 C HN 0.173 nan 8.230 nan 0.000 0.474 966 V N 1.608 121.553 119.914 0.052 0.000 2.490 966 V HA -0.185 3.936 4.120 0.002 0.000 0.250 966 V C 2.516 178.628 176.094 0.031 0.000 1.061 966 V CA 2.579 64.901 62.300 0.036 0.000 1.064 966 V CB -1.089 30.753 31.823 0.032 0.000 0.670 966 V HN 0.828 nan 8.190 nan 0.000 0.461 967 T N -3.161 111.434 114.554 0.069 0.000 3.044 967 T HA -0.006 4.345 4.350 0.002 0.000 0.255 967 T C 1.367 175.973 174.700 -0.158 0.000 1.073 967 T CA 0.856 62.949 62.100 -0.011 0.000 1.125 967 T CB -0.126 68.766 68.868 0.040 0.000 0.908 967 T HN 0.583 nan 8.240 nan 0.000 0.480 968 H N 0.494 119.549 119.070 -0.025 0.000 3.233 968 H HA 0.729 5.286 4.556 0.002 0.000 0.263 968 H C 0.893 176.206 175.328 -0.025 0.000 1.168 968 H CA -0.322 55.705 56.048 -0.036 0.000 1.159 968 H CB 0.277 30.001 29.762 -0.064 0.000 1.593 968 H HN 0.513 nan 8.280 nan 0.000 0.580 969 A N 0.931 123.799 122.820 0.080 0.000 2.280 969 A HA 0.490 4.811 4.320 0.002 0.000 0.268 969 A C 0.698 178.294 177.584 0.019 0.000 1.111 969 A CA -0.071 51.993 52.037 0.044 0.000 0.814 969 A CB 0.153 19.173 19.000 0.034 0.000 1.093 969 A HN 0.384 nan 8.150 nan 0.000 0.498 970 S N -0.101 115.607 115.700 0.014 0.000 2.589 970 S HA 0.140 4.611 4.470 0.002 0.000 0.265 970 S C 1.104 175.704 174.600 -0.001 0.000 1.342 970 S CA -0.106 58.096 58.200 0.004 0.000 1.005 970 S CB 0.449 63.652 63.200 0.005 0.000 0.909 970 S HN 0.664 nan 8.310 nan 0.000 0.555 971 R N 1.608 122.105 120.500 -0.005 0.000 2.091 971 R HA -0.129 4.212 4.340 0.002 0.000 0.238 971 R C 2.550 178.848 176.300 -0.004 0.000 1.136 971 R CA 1.469 57.565 56.100 -0.007 0.000 0.959 971 R CB -1.635 28.660 30.300 -0.008 0.000 0.856 971 R HN 0.807 nan 8.270 nan 0.000 0.437 972 A N 1.930 124.748 122.820 -0.002 0.000 1.851 972 A HA -0.243 4.078 4.320 0.002 0.000 0.216 972 A C 2.127 179.711 177.584 0.000 0.000 1.195 972 A CA 1.783 53.819 52.037 -0.001 0.000 0.622 972 A CB -0.584 18.415 19.000 -0.001 0.000 0.831 972 A HN 0.380 nan 8.150 nan 0.000 0.444 973 E N -0.655 119.546 120.200 0.001 0.000 2.070 973 E HA -0.228 4.123 4.350 0.002 0.000 0.197 973 E C 2.345 178.948 176.600 0.005 0.000 1.004 973 E CA 1.493 57.895 56.400 0.004 0.000 0.805 973 E CB -0.175 29.529 29.700 0.007 0.000 0.744 973 E HN 0.504 nan 8.360 nan 0.000 0.451 974 R N 0.048 120.550 120.500 0.004 0.000 2.094 974 R HA -0.212 4.129 4.340 0.002 0.000 0.239 974 R C 2.413 178.714 176.300 0.002 0.000 1.137 974 R CA 1.349 57.450 56.100 0.003 0.000 0.943 974 R CB -0.518 29.780 30.300 -0.003 0.000 0.850 974 R HN 0.172 nan 8.270 nan 0.000 0.433 975 A N 1.270 124.090 122.820 -0.000 0.000 1.908 975 A HA -0.151 4.170 4.320 0.002 0.000 0.218 975 A C 2.263 179.848 177.584 0.002 0.000 1.181 975 A CA 1.282 53.319 52.037 -0.000 0.000 0.627 975 A CB -0.574 18.425 19.000 -0.001 0.000 0.818 975 A HN 0.191 nan 8.150 nan 0.000 0.445 976 L N -0.671 120.553 121.223 0.003 0.000 2.027 976 L HA -0.169 4.172 4.340 0.002 0.000 0.206 976 L C 2.574 179.447 176.870 0.006 0.000 1.074 976 L CA 1.095 55.937 54.840 0.004 0.000 0.745 976 L CB -0.621 41.439 42.059 0.002 0.000 0.898 976 L HN 0.380 nan 8.230 nan 0.000 0.433 977 L N -0.443 120.784 121.223 0.007 0.000 2.079 977 L HA -0.246 4.095 4.340 0.002 0.000 0.210 977 L C 2.502 179.378 176.870 0.010 0.000 1.081 977 L CA 1.360 56.206 54.840 0.009 0.000 0.752 977 L CB -0.486 41.579 42.059 0.011 0.000 0.896 977 L HN 0.241 nan 8.230 nan 0.000 0.433 978 I N 0.153 120.728 120.570 0.008 0.000 2.202 978 I HA -0.308 3.863 4.170 0.002 0.000 0.242 978 I C 2.229 178.353 176.117 0.011 0.000 1.091 978 I CA 1.768 63.072 61.300 0.008 0.000 1.368 978 I CB -0.283 37.719 38.000 0.002 0.000 1.058 978 I HN 0.301 nan 8.210 nan 0.000 0.410 979 D N 0.701 121.107 120.400 0.009 0.000 2.178 979 D HA -0.279 4.362 4.640 0.002 0.000 0.201 979 D C 2.101 178.410 176.300 0.015 0.000 0.980 979 D CA 1.182 55.189 54.000 0.012 0.000 0.842 979 D CB 0.037 40.842 40.800 0.008 0.000 0.948 979 D HN 0.306 nan 8.370 nan 0.000 0.472 980 E N -0.338 119.871 120.200 0.014 0.000 2.118 980 E HA -0.194 4.156 4.350 0.002 0.000 0.195 980 E C 2.012 178.625 176.600 0.021 0.000 0.992 980 E CA 1.672 58.082 56.400 0.016 0.000 0.804 980 E CB 0.040 29.748 29.700 0.013 0.000 0.741 980 E HN 0.380 nan 8.360 nan 0.000 0.458 981 V N -1.885 118.043 119.914 0.023 0.000 3.235 981 V HA -0.029 4.092 4.120 0.002 0.000 0.259 981 V C 2.079 178.197 176.094 0.041 0.000 1.133 981 V CA 0.738 63.056 62.300 0.030 0.000 1.128 981 V CB -0.291 31.548 31.823 0.026 0.000 0.757 981 V HN 0.363 nan 8.190 nan 0.000 0.469 982 C N -0.335 118.987 119.300 0.037 0.000 2.464 982 C HA 0.072 4.533 4.460 0.002 0.000 0.278 982 C C 2.803 177.822 174.990 0.047 0.000 1.375 982 C CA 0.927 59.972 59.018 0.045 0.000 1.761 982 C CB -1.378 26.384 27.740 0.036 0.000 1.944 982 C HN 0.745 nan 8.230 nan 0.000 0.509 983 C N -1.179 118.143 119.300 0.037 0.000 2.525 983 C HA 0.062 4.523 4.460 0.002 0.000 0.291 983 C C 1.262 176.274 174.990 0.036 0.000 1.351 983 C CA -0.002 59.036 59.018 0.034 0.000 1.771 983 C CB -1.138 26.616 27.740 0.024 0.000 2.177 983 C HN 0.614 nan 8.230 nan 0.000 0.510 984 Q N 2.142 121.964 119.800 0.036 0.000 2.311 984 Q HA 0.107 4.448 4.340 0.002 0.000 0.272 984 Q C -0.675 175.353 176.000 0.048 0.000 1.012 984 Q CA 0.478 56.302 55.803 0.036 0.000 0.891 984 Q CB 0.398 29.155 28.738 0.032 0.000 1.201 984 Q HN 0.530 nan 8.270 nan 0.000 0.391 985 N N 2.081 120.806 118.700 0.042 0.000 2.493 985 N HA 0.207 4.948 4.740 0.002 0.000 0.275 985 N C -1.454 174.084 175.510 0.046 0.000 1.186 985 N CA -0.291 52.788 53.050 0.048 0.000 0.978 985 N CB 0.946 39.452 38.487 0.030 0.000 1.184 985 N HN 0.442 nan 8.380 nan 0.000 0.487 986 D N 0.134 120.569 120.400 0.059 0.000 2.473 986 D HA 0.461 5.102 4.640 0.002 0.000 0.253 986 D C 0.716 177.031 176.300 0.025 0.000 1.233 986 D CA 0.120 54.153 54.000 0.055 0.000 0.908 986 D CB 0.343 41.195 40.800 0.087 0.000 1.170 986 D HN 0.644 nan 8.370 nan 0.000 0.558 987 G N 5.033 113.828 108.800 -0.008 0.000 2.622 987 G HA2 -0.335 3.626 3.960 0.002 0.000 0.307 987 G HA3 -0.335 3.626 3.960 0.002 0.000 0.307 987 G C -1.182 173.651 174.900 -0.112 0.000 1.226 987 G CA 0.309 45.374 45.100 -0.057 0.000 0.997 987 G HN 0.529 nan 8.290 nan 0.000 0.551 988 P HA 0.109 nan 4.420 nan 0.000 0.214 988 P C 0.935 178.082 177.300 -0.255 0.000 1.162 988 P CA 1.605 64.520 63.100 -0.308 0.000 0.871 988 P CB -0.192 31.215 31.700 -0.489 0.000 0.783 989 H N -0.939 118.122 119.070 -0.015 0.000 2.408 989 H HA 0.275 4.832 4.556 0.001 0.000 0.352 989 H C 0.435 175.786 175.328 0.038 0.000 1.607 989 H CA -0.191 55.830 56.048 -0.045 0.000 1.445 989 H CB -0.339 29.339 29.762 -0.140 0.000 1.664 989 H HN -0.035 nan 8.280 nan 0.000 0.605 990 S N -0.989 114.846 115.700 0.226 0.000 2.610 990 S HA 0.349 4.820 4.470 0.002 0.000 0.273 990 S C 1.213 175.931 174.600 0.196 0.000 1.274 990 S CA -0.126 58.187 58.200 0.188 0.000 1.023 990 S CB 0.822 64.145 63.200 0.205 0.000 0.962 990 S HN 0.685 nan 8.310 nan 0.000 0.523 991 A N 4.175 127.072 122.820 0.129 0.000 1.972 991 A HA 0.014 4.335 4.320 0.002 0.000 0.219 991 A C 2.006 179.639 177.584 0.082 0.000 1.169 991 A CA 1.137 53.230 52.037 0.094 0.000 0.635 991 A CB -0.708 18.329 19.000 0.062 0.000 0.810 991 A HN 0.845 nan 8.150 nan 0.000 0.446 992 L N -2.073 119.212 121.223 0.102 0.000 2.046 992 L HA -0.203 4.138 4.340 0.002 0.000 0.208 992 L C 2.540 179.458 176.870 0.080 0.000 1.077 992 L CA 1.772 56.663 54.840 0.085 0.000 0.747 992 L CB -0.587 41.539 42.059 0.111 0.000 0.896 992 L HN 0.605 nan 8.230 nan 0.000 0.432 993 Y N 1.039 121.341 120.300 0.003 0.000 2.053 993 Y HA -0.348 4.203 4.550 0.001 0.000 0.277 993 Y C 2.683 178.524 175.900 -0.097 0.000 1.159 993 Y CA 2.360 60.408 58.100 -0.086 0.000 1.125 993 Y CB -0.754 37.601 38.460 -0.175 0.000 0.969 993 Y HN 0.096 nan 8.280 nan 0.000 0.492 994 T N 1.161 115.654 114.554 -0.103 0.000 2.665 994 T HA -0.299 4.052 4.350 0.002 0.000 0.268 994 T C 2.004 176.568 174.700 -0.228 0.000 1.035 994 T CA 2.205 64.194 62.100 -0.186 0.000 1.151 994 T CB -0.436 68.419 68.868 -0.022 0.000 0.862 994 T HN 0.373 nan 8.240 nan 0.000 0.438 995 M N 0.242 119.760 119.600 -0.136 0.000 2.067 995 M HA -0.027 4.454 4.480 0.002 0.000 0.260 995 M C 2.542 178.723 176.300 -0.197 0.000 1.069 995 M CA 1.652 56.873 55.300 -0.132 0.000 1.117 995 M CB -0.457 32.105 32.600 -0.064 0.000 1.334 995 M HN 0.209 nan 8.290 nan 0.000 0.407 996 M N 0.348 119.838 119.600 -0.184 0.000 2.267 996 M HA -0.204 4.277 4.480 0.002 0.000 0.263 996 M C 1.683 177.826 176.300 -0.262 0.000 1.063 996 M CA 1.572 56.767 55.300 -0.174 0.000 1.090 996 M CB -0.502 32.038 32.600 -0.100 0.000 1.392 996 M HN 0.287 nan 8.290 nan 0.000 0.422 997 K N -0.866 119.277 120.400 -0.429 0.000 2.372 997 K HA 0.166 4.487 4.320 0.002 0.000 0.200 997 K C -0.180 176.068 176.600 -0.586 0.000 1.022 997 K CA -0.150 55.718 56.287 -0.697 0.000 1.125 997 K CB 0.155 32.078 32.500 -0.961 0.000 0.855 997 K HN 0.015 nan 8.250 nan 0.000 0.524 998 D N 2.250 122.404 120.400 -0.409 0.000 2.302 998 D HA -0.054 4.587 4.640 0.002 0.000 0.248 998 D C 1.286 177.241 176.300 -0.575 0.000 1.094 998 D CA -0.310 53.466 54.000 -0.372 0.000 0.897 998 D CB 1.318 41.967 40.800 -0.253 0.000 1.200 998 D HN 0.289 nan 8.370 nan 0.000 0.429 999 Q N 2.253 121.680 119.800 -0.621 0.000 2.226 999 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 999 Q C 0.653 176.144 176.000 -0.848 0.000 0.975 999 Q CA 1.389 56.639 55.803 -0.922 0.000 0.866 999 Q CB -0.172 28.123 28.738 -0.738 0.000 0.915 999 Q HN 0.727 nan 8.270 nan 0.000 0.440 1000 Y N 0.297 120.419 120.300 -0.297 0.000 2.314 1000 Y HA 0.295 4.846 4.550 0.001 0.000 0.294 1000 Y C 2.757 178.558 175.900 -0.166 0.000 1.139 1000 Y CA 0.099 58.110 58.100 -0.149 0.000 1.162 1000 Y CB -0.141 38.256 38.460 -0.105 0.000 1.121 1000 Y HN 0.184 nan 8.280 nan 0.000 0.529 1001 A N 0.965 123.749 122.820 -0.059 0.000 2.024 1001 A HA -0.248 4.073 4.320 0.002 0.000 0.220 1001 A C 2.064 179.554 177.584 -0.157 0.000 1.164 1001 A CA 1.819 53.810 52.037 -0.077 0.000 0.643 1001 A CB -0.940 18.011 19.000 -0.083 0.000 0.806 1001 A HN 0.607 nan 8.150 nan 0.000 0.451 1002 N N -0.769 117.722 118.700 -0.350 0.000 2.104 1002 N HA -0.241 4.500 4.740 0.002 0.000 0.190 1002 N C 1.550 176.867 175.510 -0.322 0.000 1.024 1002 N CA 2.024 54.828 53.050 -0.409 0.000 0.853 1002 N CB -0.391 37.677 38.487 -0.698 0.000 1.008 1002 N HN 0.515 nan 8.380 nan 0.000 0.424 1003 Y N 0.991 121.203 120.300 -0.147 0.000 2.274 1003 Y HA -0.065 4.486 4.550 0.001 0.000 0.290 1003 Y C 2.625 178.496 175.900 -0.048 0.000 1.145 1003 Y CA 0.549 58.590 58.100 -0.098 0.000 1.203 1003 Y CB -0.642 37.762 38.460 -0.094 0.000 0.984 1003 Y HN -0.098 nan 8.280 nan 0.000 0.533 1004 V N -1.010 118.956 119.914 0.087 0.000 2.295 1004 V HA -0.275 3.846 4.120 0.002 0.000 0.246 1004 V C 2.303 178.414 176.094 0.028 0.000 1.049 1004 V CA 1.670 64.002 62.300 0.053 0.000 1.024 1004 V CB -1.041 30.801 31.823 0.033 0.000 0.648 1004 V HN 0.235 nan 8.190 nan 0.000 0.447 1005 V N -0.149 119.764 119.914 -0.003 0.000 2.282 1005 V HA -0.388 3.733 4.120 0.002 0.000 0.249 1005 V C 2.508 178.610 176.094 0.012 0.000 1.057 1005 V CA 2.368 64.666 62.300 -0.004 0.000 1.032 1005 V CB -0.947 30.861 31.823 -0.025 0.000 0.645 1005 V HN 0.601 nan 8.190 nan 0.000 0.447 1006 Q N -0.349 119.467 119.800 0.027 0.000 2.045 1006 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 1006 Q C 2.435 178.465 176.000 0.051 0.000 0.991 1006 Q CA 1.521 57.358 55.803 0.056 0.000 0.851 1006 Q CB -0.296 28.504 28.738 0.103 0.000 0.911 1006 Q HN 0.491 nan 8.270 nan 0.000 0.418 1007 K N 0.387 120.821 120.400 0.056 0.000 2.148 1007 K HA -0.033 4.288 4.320 0.002 0.000 0.204 1007 K C 1.978 178.590 176.600 0.021 0.000 1.050 1007 K CA 0.995 57.308 56.287 0.042 0.000 0.942 1007 K CB -0.185 32.346 32.500 0.051 0.000 0.724 1007 K HN 0.325 nan 8.250 nan 0.000 0.446 1008 M N 0.491 120.102 119.600 0.017 0.000 2.159 1008 M HA -0.151 4.330 4.480 0.002 0.000 0.263 1008 M C 1.927 178.220 176.300 -0.013 0.000 1.063 1008 M CA 1.201 56.503 55.300 0.003 0.000 1.110 1008 M CB -0.315 32.288 32.600 0.004 0.000 1.374 1008 M HN -0.000 nan 8.290 nan 0.000 0.411 1009 I N 0.119 120.679 120.570 -0.016 0.000 2.179 1009 I HA -0.269 3.902 4.170 0.002 0.000 0.242 1009 I C 1.767 177.862 176.117 -0.037 0.000 1.088 1009 I CA 1.559 62.833 61.300 -0.044 0.000 1.357 1009 I CB -1.678 36.296 38.000 -0.044 0.000 1.051 1009 I HN 0.251 nan 8.210 nan 0.000 0.409 1010 D N 0.490 120.884 120.400 -0.010 0.000 2.182 1010 D HA -0.148 4.493 4.640 0.002 0.000 0.201 1010 D C 2.202 178.494 176.300 -0.013 0.000 0.986 1010 D CA 1.185 55.182 54.000 -0.004 0.000 0.847 1010 D CB 0.021 40.827 40.800 0.011 0.000 0.942 1010 D HN 0.223 nan 8.370 nan 0.000 0.467 1011 M N -0.050 119.540 119.600 -0.016 0.000 2.516 1011 M HA 0.229 4.710 4.480 0.002 0.000 0.259 1011 M C 0.790 177.078 176.300 -0.020 0.000 1.146 1011 M CA -0.073 55.215 55.300 -0.020 0.000 1.122 1011 M CB -0.579 32.009 32.600 -0.020 0.000 1.341 1011 M HN -0.213 nan 8.290 nan 0.000 0.478 1012 A N 1.831 124.637 122.820 -0.024 0.000 2.531 1012 A HA 0.066 4.387 4.320 0.002 0.000 0.236 1012 A C 0.259 177.831 177.584 -0.020 0.000 1.062 1012 A CA 0.083 52.105 52.037 -0.025 0.000 0.760 1012 A CB -0.139 18.837 19.000 -0.040 0.000 0.995 1012 A HN 0.430 nan 8.150 nan 0.000 0.501 1013 E N 2.823 123.016 120.200 -0.011 0.000 2.390 1013 E HA 0.103 4.454 4.350 0.002 0.000 0.261 1013 E C -1.396 175.207 176.600 0.005 0.000 1.076 1013 E CA -1.560 54.839 56.400 -0.001 0.000 0.905 1013 E CB 0.288 29.988 29.700 0.001 0.000 0.984 1013 E HN 0.440 nan 8.360 nan 0.000 0.427 1014 P HA -0.368 nan 4.420 nan 0.000 0.225 1014 P C 0.969 178.300 177.300 0.051 0.000 1.154 1014 P CA 2.382 65.516 63.100 0.057 0.000 0.933 1014 P CB 0.013 31.746 31.700 0.055 0.000 0.790 1015 A N -0.671 122.167 122.820 0.029 0.000 1.849 1015 A HA -0.316 4.004 4.320 0.002 0.000 0.217 1015 A C 2.367 179.958 177.584 0.010 0.000 1.202 1015 A CA 2.361 54.411 52.037 0.021 0.000 0.629 1015 A CB -1.582 17.424 19.000 0.011 0.000 0.834 1015 A HN 0.229 nan 8.150 nan 0.000 0.447 1016 Q N -1.441 118.357 119.800 -0.002 0.000 2.170 1016 Q HA -0.158 4.183 4.340 0.002 0.000 0.203 1016 Q C 2.375 178.354 176.000 -0.035 0.000 0.976 1016 Q CA 1.345 57.141 55.803 -0.012 0.000 0.858 1016 Q CB -0.130 28.601 28.738 -0.011 0.000 0.907 1016 Q HN 0.653 nan 8.270 nan 0.000 0.433 1017 R N 0.848 121.310 120.500 -0.064 0.000 2.105 1017 R HA -0.180 4.161 4.340 0.002 0.000 0.239 1017 R C 2.049 178.233 176.300 -0.193 0.000 1.135 1017 R CA 1.527 57.526 56.100 -0.168 0.000 0.967 1017 R CB 0.039 30.200 30.300 -0.230 0.000 0.861 1017 R HN 0.019 nan 8.270 nan 0.000 0.442 1018 K N 0.187 120.564 120.400 -0.039 0.000 2.097 1018 K HA -0.091 4.230 4.320 0.002 0.000 0.205 1018 K C 1.989 178.625 176.600 0.060 0.000 1.050 1018 K CA 1.361 57.689 56.287 0.070 0.000 0.938 1018 K CB -0.015 32.562 32.500 0.128 0.000 0.718 1018 K HN 0.174 nan 8.250 nan 0.000 0.442 1019 I N 0.751 121.335 120.570 0.022 0.000 2.179 1019 I HA -0.292 3.879 4.170 0.002 0.000 0.242 1019 I C 2.111 178.272 176.117 0.073 0.000 1.088 1019 I CA 1.134 62.453 61.300 0.033 0.000 1.357 1019 I CB -0.194 37.812 38.000 0.009 0.000 1.051 1019 I HN 0.137 nan 8.210 nan 0.000 0.409 1020 I N 0.279 120.863 120.570 0.023 0.000 2.099 1020 I HA -0.317 3.854 4.170 0.002 0.000 0.239 1020 I C 2.522 178.667 176.117 0.047 0.000 1.066 1020 I CA 1.409 62.722 61.300 0.023 0.000 1.324 1020 I CB -0.366 37.619 38.000 -0.025 0.000 1.037 1020 I HN 0.191 nan 8.210 nan 0.000 0.401 1021 M N -0.493 119.108 119.600 0.001 0.000 2.426 1021 M HA -0.263 4.218 4.480 0.002 0.000 0.261 1021 M C 2.156 178.557 176.300 0.168 0.000 1.068 1021 M CA 1.812 57.146 55.300 0.056 0.000 1.066 1021 M CB -1.600 30.982 32.600 -0.029 0.000 1.399 1021 M HN 0.386 nan 8.290 nan 0.000 0.449 1022 H N 0.709 119.826 119.070 0.080 0.000 2.448 1022 H HA 0.060 4.617 4.556 0.002 0.000 0.292 1022 H C 1.922 177.269 175.328 0.032 0.000 1.035 1022 H CA 1.156 57.250 56.048 0.077 0.000 1.349 1022 H CB 0.443 30.247 29.762 0.070 0.000 1.425 1022 H HN 0.096 nan 8.280 nan 0.000 0.539 1023 K N 0.167 120.650 120.400 0.139 0.000 2.228 1023 K HA -0.017 4.303 4.320 0.002 0.000 0.202 1023 K C 1.717 178.344 176.600 0.046 0.000 1.051 1023 K CA 0.439 56.776 56.287 0.083 0.000 0.960 1023 K CB 0.419 32.990 32.500 0.118 0.000 0.743 1023 K HN 0.362 nan 8.250 nan 0.000 0.458 1024 I N 0.658 121.265 120.570 0.062 0.000 2.235 1024 I HA -0.163 4.008 4.170 0.002 0.000 0.241 1024 I C 2.484 178.606 176.117 0.009 0.000 1.085 1024 I CA 0.874 62.227 61.300 0.089 0.000 1.378 1024 I CB -0.972 37.083 38.000 0.093 0.000 1.076 1024 I HN 0.138 nan 8.210 nan 0.000 0.415 1025 R N 1.644 122.126 120.500 -0.030 0.000 2.159 1025 R HA -0.174 4.167 4.340 0.002 0.000 0.252 1025 R C -0.817 175.393 176.300 -0.150 0.000 1.144 1025 R CA 2.251 58.312 56.100 -0.065 0.000 0.961 1025 R CB -1.256 28.990 30.300 -0.090 0.000 0.877 1025 R HN 0.275 nan 8.270 nan 0.000 0.444 1026 P HA -0.062 nan 4.420 nan 0.000 0.258 1026 P C -0.647 176.431 177.300 -0.371 0.000 1.319 1026 P CA 1.193 64.067 63.100 -0.378 0.000 0.785 1026 P CB 0.157 31.563 31.700 -0.490 0.000 1.252 1027 H N -1.969 117.108 119.070 0.012 0.000 3.182 1027 H HA 0.288 4.845 4.556 0.002 0.000 0.254 1027 H C 1.806 177.172 175.328 0.063 0.000 1.197 1027 H CA -0.580 55.497 56.048 0.048 0.000 1.061 1027 H CB -0.125 29.707 29.762 0.116 0.000 1.722 1027 H HN 0.083 nan 8.280 nan 0.000 0.662 1028 I N 1.283 121.926 120.570 0.121 0.000 2.118 1028 I HA -0.305 3.866 4.170 0.002 0.000 0.241 1028 I C 2.746 178.909 176.117 0.077 0.000 1.070 1028 I CA 2.247 63.600 61.300 0.088 0.000 1.327 1028 I CB -0.263 37.764 38.000 0.045 0.000 1.034 1028 I HN 0.270 nan 8.210 nan 0.000 0.405 1029 T N -1.703 112.889 114.554 0.062 0.000 2.684 1029 T HA -0.197 4.154 4.350 0.002 0.000 0.267 1029 T C 1.654 176.387 174.700 0.056 0.000 1.036 1029 T CA 1.898 64.024 62.100 0.043 0.000 1.148 1029 T CB -1.201 67.686 68.868 0.030 0.000 0.863 1029 T HN 0.482 nan 8.240 nan 0.000 0.436 1030 T N -0.720 113.893 114.554 0.098 0.000 3.169 1030 T HA 0.359 4.710 4.350 0.002 0.000 0.250 1030 T C 1.439 176.232 174.700 0.155 0.000 1.111 1030 T CA 0.112 62.281 62.100 0.116 0.000 1.010 1030 T CB -0.023 68.925 68.868 0.134 0.000 0.984 1030 T HN 0.288 nan 8.240 nan 0.000 0.537 1031 L N 0.508 121.815 121.223 0.140 0.000 2.388 1031 L HA 0.499 4.839 4.340 0.002 0.000 0.209 1031 L C 2.313 179.249 176.870 0.110 0.000 1.061 1031 L CA 0.825 55.755 54.840 0.149 0.000 0.834 1031 L CB -0.310 41.830 42.059 0.134 0.000 1.029 1031 L HN -0.001 nan 8.230 nan 0.000 0.473 1032 R N -0.151 120.377 120.500 0.048 0.000 2.377 1032 R HA -0.124 4.217 4.340 0.002 0.000 0.207 1032 R C 1.823 178.073 176.300 -0.084 0.000 1.075 1032 R CA 0.610 56.707 56.100 -0.005 0.000 1.035 1032 R CB -0.026 30.270 30.300 -0.006 0.000 0.857 1032 R HN 0.392 nan 8.270 nan 0.000 0.475 1033 K N -0.776 119.539 120.400 -0.142 0.000 2.103 1033 K HA -0.147 4.174 4.320 0.002 0.000 0.207 1033 K C -0.120 176.139 176.600 -0.569 0.000 1.048 1033 K CA 1.187 57.237 56.287 -0.396 0.000 0.930 1033 K CB -0.009 32.122 32.500 -0.615 0.000 0.716 1033 K HN 0.105 nan 8.250 nan 0.000 0.444 1034 Y N -0.044 120.110 120.300 -0.242 0.000 2.342 1034 Y HA 0.083 4.634 4.550 0.001 0.000 0.334 1034 Y C 1.600 177.237 175.900 -0.438 0.000 1.067 1034 Y CA -0.618 57.196 58.100 -0.476 0.000 1.128 1034 Y CB 1.616 39.650 38.460 -0.710 0.000 1.200 1034 Y HN -0.115 nan 8.280 nan 0.000 0.464 1035 T N 0.945 115.299 114.554 -0.333 0.000 2.708 1035 T HA -0.241 4.110 4.350 0.002 0.000 0.266 1035 T C 1.338 176.041 174.700 0.005 0.000 1.037 1035 T CA 1.961 63.984 62.100 -0.128 0.000 1.146 1035 T CB -0.507 68.341 68.868 -0.034 0.000 0.865 1035 T HN 0.772 nan 8.240 nan 0.000 0.435 1036 Y N 0.855 121.236 120.300 0.136 0.000 2.680 1036 Y HA 0.382 4.932 4.550 0.001 0.000 0.303 1036 Y C 2.127 178.074 175.900 0.079 0.000 1.166 1036 Y CA -0.199 57.951 58.100 0.083 0.000 1.344 1036 Y CB -1.003 37.312 38.460 -0.241 0.000 1.002 1036 Y HN 0.120 nan 8.280 nan 0.000 0.537 1037 G N 1.669 110.516 108.800 0.078 0.000 2.551 1037 G HA2 -0.187 3.773 3.960 0.002 0.000 0.216 1037 G HA3 -0.187 3.773 3.960 0.002 0.000 0.216 1037 G C 1.673 176.644 174.900 0.119 0.000 1.137 1037 G CA 0.490 45.649 45.100 0.098 0.000 0.798 1037 G HN 0.534 nan 8.290 nan 0.000 0.536 1038 K N 0.178 120.653 120.400 0.124 0.000 2.148 1038 K HA -0.117 4.204 4.320 0.002 0.000 0.204 1038 K C 1.945 178.577 176.600 0.055 0.000 1.050 1038 K CA 1.371 57.696 56.287 0.063 0.000 0.942 1038 K CB -0.453 32.047 32.500 0.001 0.000 0.724 1038 K HN 0.334 nan 8.250 nan 0.000 0.446 1039 H N 1.068 120.188 119.070 0.083 0.000 2.357 1039 H HA 0.046 4.603 4.556 0.002 0.000 0.301 1039 H C 2.051 177.422 175.328 0.072 0.000 1.082 1039 H CA 1.833 57.935 56.048 0.091 0.000 1.342 1039 H CB -0.135 29.705 29.762 0.130 0.000 1.389 1039 H HN 0.111 nan 8.280 nan 0.000 0.511 1040 I N 0.066 120.756 120.570 0.200 0.000 2.315 1040 I HA -0.215 3.956 4.170 0.002 0.000 0.248 1040 I C 1.766 177.942 176.117 0.098 0.000 1.117 1040 I CA 0.877 62.250 61.300 0.121 0.000 1.404 1040 I CB -0.147 37.909 38.000 0.093 0.000 1.071 1040 I HN 0.183 nan 8.210 nan 0.000 0.419 1041 L N 0.454 121.735 121.223 0.097 0.000 2.046 1041 L HA -0.200 4.141 4.340 0.002 0.000 0.208 1041 L C 2.834 179.754 176.870 0.083 0.000 1.077 1041 L CA 1.363 56.255 54.840 0.087 0.000 0.747 1041 L CB -0.778 41.322 42.059 0.068 0.000 0.896 1041 L HN 0.223 nan 8.230 nan 0.000 0.432 1042 A N 0.139 122.999 122.820 0.065 0.000 1.933 1042 A HA -0.199 4.122 4.320 0.002 0.000 0.218 1042 A C 2.295 179.919 177.584 0.067 0.000 1.175 1042 A CA 1.607 53.675 52.037 0.052 0.000 0.628 1042 A CB -0.297 18.713 19.000 0.018 0.000 0.814 1042 A HN 0.367 nan 8.150 nan 0.000 0.444 1043 K N -1.096 119.347 120.400 0.071 0.000 2.305 1043 K HA 0.075 4.396 4.320 0.002 0.000 0.199 1043 K C 1.751 178.386 176.600 0.058 0.000 1.047 1043 K CA 0.751 57.073 56.287 0.057 0.000 0.976 1043 K CB -0.158 32.365 32.500 0.038 0.000 0.765 1043 K HN 0.388 nan 8.250 nan 0.000 0.474 1044 L N 1.746 123.020 121.223 0.086 0.000 2.095 1044 L HA -0.071 4.270 4.340 0.002 0.000 0.204 1044 L C 1.684 178.695 176.870 0.235 0.000 1.080 1044 L CA 1.837 56.759 54.840 0.138 0.000 0.759 1044 L CB -0.040 42.121 42.059 0.169 0.000 0.914 1044 L HN 0.046 nan 8.230 nan 0.000 0.439 1045 E N -0.813 119.507 120.200 0.200 0.000 2.285 1045 E HA -0.111 4.240 4.350 0.002 0.000 0.194 1045 E C 1.331 178.029 176.600 0.163 0.000 0.997 1045 E CA 0.357 56.886 56.400 0.215 0.000 0.845 1045 E CB 0.115 29.899 29.700 0.140 0.000 0.782 1045 E HN 0.329 nan 8.360 nan 0.000 0.491 1046 K N -0.267 120.207 120.400 0.123 0.000 2.589 1046 K HA -0.024 4.297 4.320 0.002 0.000 0.204 1046 K C 0.405 177.072 176.600 0.112 0.000 1.029 1046 K CA 0.077 56.421 56.287 0.095 0.000 1.177 1046 K CB 0.271 32.816 32.500 0.074 0.000 0.902 1046 K HN 0.141 nan 8.250 nan 0.000 0.501 1047 Y N -0.857 119.392 120.300 -0.085 0.000 2.589 1047 Y HA 0.135 4.686 4.550 0.002 0.000 0.271 1047 Y C -0.592 175.128 175.900 -0.301 0.000 1.107 1047 Y CA -0.342 57.614 58.100 -0.239 0.000 1.273 1047 Y CB 0.774 39.001 38.460 -0.388 0.000 1.266 1047 Y HN -0.124 nan 8.280 nan 0.000 0.504 1048 Y N 1.893 122.198 120.300 0.009 0.000 2.353 1048 Y HA 0.484 5.034 4.550 0.001 0.000 0.340 1048 Y C 0.184 176.064 175.900 -0.033 0.000 0.972 1048 Y CA -1.342 56.721 58.100 -0.062 0.000 1.157 1048 Y CB 0.311 38.773 38.460 0.002 0.000 1.157 1048 Y HN -0.043 nan 8.280 nan 0.000 0.495 1049 L N 0.000 121.260 121.223 0.062 0.000 2.949 1049 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1049 L CA 0.000 54.864 54.840 0.039 0.000 0.813 1049 L CB 0.000 42.087 42.059 0.046 0.000 0.961 1049 L HN 0.000 nan 8.230 nan 0.000 0.502