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 3g8o_1_B DATA FIRST_RESID 683 DATA SEQUENCE LIPPLINLLM SIEPDVIYAG HDNTKPDTSS SLLTSLNQLG ERQLLSVVKW DATA SEQUENCE SKSLPGFRNL HIDDQITLIQ YSWMSLMVFG LGWRSYKHVS GQMLYFAPDL DATA SEQUENCE ILNEQRMKES SFYSLCLTMW QIPQEFVKLQ VSQEEFLCMK VLLLLNTIPL DATA SEQUENCE EGLRSQTQFE EMRSSYIREL IKAIGLRQKG VVSSSQRFYQ LTKLLDNLHD DATA SEQUENCE LVKQLHLYCL NTFIQSRALS VEFPEMMSEV IAAQLPKILA GMVKPLLFHK 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 683 L HA 0.000 nan 4.340 nan 0.000 0.249 683 L C 0.000 176.876 176.870 0.009 0.000 1.165 683 L CA 0.000 54.845 54.840 0.008 0.000 0.813 683 L CB 0.000 42.065 42.059 0.010 0.000 0.961 684 I N 3.015 123.592 120.570 0.013 0.000 2.517 684 I HA 0.442 4.603 4.170 -0.014 0.000 0.285 684 I C -2.041 174.083 176.117 0.011 0.000 1.106 684 I CA -2.030 59.280 61.300 0.015 0.000 1.402 684 I CB 0.309 38.321 38.000 0.021 0.000 1.399 684 I HN 0.237 nan 8.210 nan 0.000 0.535 685 P HA 0.043 nan 4.420 nan 0.000 0.265 685 P C -1.647 175.655 177.300 0.003 0.000 1.187 685 P CA -0.743 62.358 63.100 0.000 0.000 0.766 685 P CB -0.011 31.685 31.700 -0.005 0.000 0.820 686 P HA -0.210 nan 4.420 nan 0.000 0.215 686 P C 1.397 178.701 177.300 0.006 0.000 1.157 686 P CA 1.203 64.304 63.100 0.002 0.000 0.874 686 P CB -0.018 31.678 31.700 -0.006 0.000 0.790 687 L N -0.344 120.873 121.223 -0.009 0.000 2.079 687 L HA -0.119 4.213 4.340 -0.014 0.000 0.210 687 L C 2.555 179.448 176.870 0.039 0.000 1.081 687 L CA 1.597 56.435 54.840 -0.003 0.000 0.752 687 L CB -1.300 40.721 42.059 -0.064 0.000 0.896 687 L HN -0.152 nan 8.230 nan 0.000 0.433 688 I N -0.701 119.889 120.570 0.033 0.000 2.252 688 I HA -0.270 3.891 4.170 -0.014 0.000 0.245 688 I C 2.073 178.222 176.117 0.052 0.000 1.102 688 I CA 1.211 62.540 61.300 0.049 0.000 1.385 688 I CB -0.459 37.561 38.000 0.034 0.000 1.064 688 I HN 0.336 nan 8.210 nan 0.000 0.414 689 N N 1.072 119.797 118.700 0.041 0.000 2.120 689 N HA -0.183 4.549 4.740 -0.014 0.000 0.188 689 N C 1.863 177.406 175.510 0.055 0.000 1.024 689 N CA 1.062 54.139 53.050 0.044 0.000 0.852 689 N CB -0.210 38.296 38.487 0.032 0.000 1.003 689 N HN 0.275 nan 8.380 nan 0.000 0.424 690 L N 0.211 121.467 121.223 0.054 0.000 2.046 690 L HA -0.087 4.244 4.340 -0.014 0.000 0.208 690 L C 1.775 178.700 176.870 0.093 0.000 1.077 690 L CA 1.063 55.941 54.840 0.063 0.000 0.747 690 L CB -0.203 41.887 42.059 0.051 0.000 0.896 690 L HN 0.220 nan 8.230 nan 0.000 0.432 691 L N -0.819 120.470 121.223 0.110 0.000 2.079 691 L HA -0.264 4.068 4.340 -0.014 0.000 0.210 691 L C 2.598 179.553 176.870 0.142 0.000 1.081 691 L CA 1.337 56.269 54.840 0.153 0.000 0.752 691 L CB -0.390 41.760 42.059 0.152 0.000 0.896 691 L HN 0.443 nan 8.230 nan 0.000 0.433 692 M N -0.106 119.555 119.600 0.101 0.000 2.200 692 M HA -0.138 4.334 4.480 -0.014 0.000 0.265 692 M C 2.510 178.870 176.300 0.101 0.000 1.066 692 M CA 2.012 57.369 55.300 0.094 0.000 1.127 692 M CB -0.286 32.360 32.600 0.076 0.000 1.379 692 M HN 0.251 nan 8.290 nan 0.000 0.420 693 S N 0.303 116.060 115.700 0.095 0.000 2.423 693 S HA -0.083 4.379 4.470 -0.014 0.000 0.231 693 S C 1.651 176.318 174.600 0.111 0.000 1.014 693 S CA 1.033 59.287 58.200 0.090 0.000 0.965 693 S CB -1.200 62.043 63.200 0.072 0.000 0.785 693 S HN 0.743 nan 8.310 nan 0.000 0.495 694 I N -1.747 118.912 120.570 0.148 0.000 3.861 694 I HA 0.372 4.534 4.170 -0.014 0.000 0.329 694 I C -0.070 176.210 176.117 0.272 0.000 1.321 694 I CA -0.465 60.955 61.300 0.200 0.000 1.126 694 I CB -0.080 38.040 38.000 0.200 0.000 1.018 694 I HN -0.055 nan 8.210 nan 0.000 0.407 695 E N 4.394 124.705 120.200 0.185 0.000 2.392 695 E HA 0.233 4.575 4.350 -0.014 0.000 0.264 695 E C -1.902 174.760 176.600 0.102 0.000 1.024 695 E CA -1.395 55.070 56.400 0.109 0.000 0.903 695 E CB 0.485 30.238 29.700 0.088 0.000 0.963 695 E HN 0.278 nan 8.360 nan 0.000 0.432 696 P HA 0.097 nan 4.420 nan 0.000 0.273 696 P C -0.221 177.122 177.300 0.072 0.000 1.250 696 P CA -0.288 62.857 63.100 0.075 0.000 0.793 696 P CB 0.910 32.640 31.700 0.050 0.000 1.011 697 D N -0.598 119.846 120.400 0.072 0.000 2.398 697 D HA 0.078 4.709 4.640 -0.014 0.000 0.264 697 D C -0.039 176.285 176.300 0.040 0.000 1.263 697 D CA -0.350 53.689 54.000 0.065 0.000 1.037 697 D CB 0.552 41.395 40.800 0.073 0.000 1.101 697 D HN 0.048 nan 8.370 nan 0.000 0.551 698 V N 1.159 121.079 119.914 0.011 0.000 2.740 698 V HA 0.081 4.193 4.120 -0.014 0.000 0.303 698 V C -0.430 175.583 176.094 -0.135 0.000 1.054 698 V CA 0.024 62.270 62.300 -0.090 0.000 1.106 698 V CB 0.209 31.924 31.823 -0.179 0.000 0.957 698 V HN 0.201 nan 8.190 nan 0.000 0.486 699 I N 7.312 127.776 120.570 -0.176 0.000 2.406 699 I HA 0.404 4.566 4.170 -0.014 0.000 0.290 699 I C -0.500 175.495 176.117 -0.204 0.000 0.999 699 I CA -0.490 60.752 61.300 -0.097 0.000 1.124 699 I CB 1.257 39.264 38.000 0.012 0.000 1.289 699 I HN 0.573 nan 8.210 nan 0.000 0.441 700 Y N 3.164 123.491 120.300 0.046 0.000 2.376 700 Y HA 0.476 5.018 4.550 -0.015 0.000 0.325 700 Y C 1.243 177.163 175.900 0.035 0.000 1.199 700 Y CA -0.405 57.713 58.100 0.030 0.000 1.206 700 Y CB 1.508 39.980 38.460 0.021 0.000 1.229 700 Y HN 0.660 nan 8.280 nan 0.000 0.480 701 A N 1.222 124.153 122.820 0.185 0.000 2.081 701 A HA 0.332 4.644 4.320 -0.014 0.000 0.214 701 A C 1.745 179.403 177.584 0.122 0.000 1.158 701 A CA 0.740 52.848 52.037 0.118 0.000 0.724 701 A CB -0.896 18.147 19.000 0.071 0.000 0.826 701 A HN 1.449 nan 8.150 nan 0.000 0.463 702 G N -1.052 107.834 108.800 0.143 0.000 2.147 702 G HA2 -0.295 3.656 3.960 -0.014 0.000 0.244 702 G HA3 -0.295 3.656 3.960 -0.014 0.000 0.244 702 G C 0.074 175.015 174.900 0.069 0.000 1.005 702 G CA 0.531 45.679 45.100 0.080 0.000 0.713 702 G HN 1.000 nan 8.290 nan 0.000 0.515 703 H N 0.727 119.800 119.070 0.006 0.000 2.732 703 H HA 0.465 5.012 4.556 -0.015 0.000 0.351 703 H C 0.068 175.387 175.328 -0.015 0.000 1.090 703 H CA 0.306 56.346 56.048 -0.012 0.000 1.431 703 H CB 1.029 30.778 29.762 -0.021 0.000 1.447 703 H HN 0.093 nan 8.280 nan 0.000 0.582 704 D N 3.441 123.492 120.400 -0.583 0.000 2.468 704 D HA 0.002 4.634 4.640 -0.014 0.000 0.218 704 D C -0.065 176.048 176.300 -0.312 0.000 1.155 704 D CA -0.180 53.614 54.000 -0.344 0.000 0.924 704 D CB -0.095 40.537 40.800 -0.280 0.000 1.029 704 D HN 0.559 nan 8.370 nan 0.000 0.515 705 N N 2.055 120.727 118.700 -0.046 0.000 2.515 705 N HA -0.064 4.668 4.740 -0.014 0.000 0.191 705 N C 0.961 176.475 175.510 0.008 0.000 1.182 705 N CA 0.255 53.347 53.050 0.069 0.000 0.879 705 N CB 0.441 38.987 38.487 0.098 0.000 0.984 705 N HN 0.363 nan 8.380 nan 0.000 0.453 706 T N 0.389 114.921 114.554 -0.038 0.000 3.055 706 T HA 0.044 4.386 4.350 -0.014 0.000 0.265 706 T C 0.691 175.374 174.700 -0.029 0.000 1.111 706 T CA 0.931 63.012 62.100 -0.032 0.000 1.118 706 T CB 0.332 69.174 68.868 -0.043 0.000 0.909 706 T HN 0.203 nan 8.240 nan 0.000 0.501 707 K N 1.488 121.865 120.400 -0.038 0.000 2.208 707 K HA 0.466 4.778 4.320 -0.014 0.000 0.247 707 K C -2.851 173.754 176.600 0.008 0.000 0.953 707 K CA -2.196 54.077 56.287 -0.024 0.000 0.837 707 K CB 1.182 33.655 32.500 -0.045 0.000 1.131 707 K HN -0.129 nan 8.250 nan 0.000 0.431 708 P HA 0.008 nan 4.420 nan 0.000 0.268 708 P C -0.970 176.355 177.300 0.042 0.000 1.205 708 P CA -0.054 63.057 63.100 0.018 0.000 0.771 708 P CB 0.375 32.078 31.700 0.005 0.000 0.858 709 D N 0.689 121.118 120.400 0.049 0.000 2.400 709 D HA 0.237 4.868 4.640 -0.014 0.000 0.238 709 D C 0.457 176.786 176.300 0.050 0.000 1.157 709 D CA 0.716 54.756 54.000 0.068 0.000 0.889 709 D CB 0.222 41.030 40.800 0.013 0.000 1.199 709 D HN 0.394 nan 8.370 nan 0.000 0.436 710 T N -3.223 111.376 114.554 0.075 0.000 2.900 710 T HA 0.297 4.639 4.350 -0.014 0.000 0.303 710 T C 0.891 175.652 174.700 0.102 0.000 1.142 710 T CA -0.719 61.421 62.100 0.067 0.000 1.007 710 T CB 1.647 70.549 68.868 0.057 0.000 1.156 710 T HN 0.083 nan 8.240 nan 0.000 0.490 711 S N 1.151 116.918 115.700 0.111 0.000 2.365 711 S HA -0.178 4.284 4.470 -0.014 0.000 0.225 711 S C 2.169 176.851 174.600 0.136 0.000 1.039 711 S CA 2.551 60.854 58.200 0.172 0.000 1.033 711 S CB -0.990 62.306 63.200 0.159 0.000 0.887 711 S HN 0.979 nan 8.310 nan 0.000 0.447 712 S N 1.275 117.029 115.700 0.090 0.000 2.368 712 S HA -0.103 4.359 4.470 -0.014 0.000 0.224 712 S C 2.157 176.791 174.600 0.057 0.000 1.029 712 S CA 1.518 59.754 58.200 0.060 0.000 0.988 712 S CB -1.027 62.199 63.200 0.044 0.000 0.838 712 S HN 0.758 nan 8.310 nan 0.000 0.462 713 S N 2.495 118.246 115.700 0.084 0.000 2.371 713 S HA 0.097 4.559 4.470 -0.014 0.000 0.224 713 S C 1.960 176.662 174.600 0.170 0.000 1.029 713 S CA 0.852 59.125 58.200 0.122 0.000 0.978 713 S CB -0.937 62.348 63.200 0.143 0.000 0.833 713 S HN 0.489 nan 8.310 nan 0.000 0.466 714 L N 0.780 122.083 121.223 0.133 0.000 2.027 714 L HA 0.001 4.332 4.340 -0.014 0.000 0.206 714 L C 2.685 179.528 176.870 -0.045 0.000 1.074 714 L CA 1.231 56.087 54.840 0.026 0.000 0.745 714 L CB -0.629 41.514 42.059 0.139 0.000 0.898 714 L HN 0.316 nan 8.230 nan 0.000 0.433 715 L N -0.978 120.227 121.223 -0.030 0.000 2.093 715 L HA -0.177 4.155 4.340 -0.014 0.000 0.208 715 L C 2.567 179.340 176.870 -0.162 0.000 1.085 715 L CA 1.276 56.027 54.840 -0.149 0.000 0.755 715 L CB -0.839 41.157 42.059 -0.104 0.000 0.904 715 L HN 0.260 nan 8.230 nan 0.000 0.435 716 T N -1.150 113.351 114.554 -0.089 0.000 2.821 716 T HA -0.128 4.213 4.350 -0.014 0.000 0.267 716 T C 2.159 176.821 174.700 -0.065 0.000 1.046 716 T CA 1.541 63.586 62.100 -0.092 0.000 1.139 716 T CB -0.010 68.840 68.868 -0.031 0.000 0.871 716 T HN 0.238 nan 8.240 nan 0.000 0.454 717 S N 1.080 116.774 115.700 -0.010 0.000 2.406 717 S HA 0.131 4.593 4.470 -0.014 0.000 0.228 717 S C 1.971 176.529 174.600 -0.071 0.000 1.020 717 S CA 0.573 58.785 58.200 0.019 0.000 0.965 717 S CB -0.309 62.983 63.200 0.153 0.000 0.798 717 S HN 0.351 nan 8.310 nan 0.000 0.488 718 L N 1.527 122.654 121.223 -0.159 0.000 2.093 718 L HA -0.086 4.246 4.340 -0.014 0.000 0.208 718 L C 2.080 178.887 176.870 -0.106 0.000 1.085 718 L CA 0.802 55.523 54.840 -0.199 0.000 0.755 718 L CB -0.476 41.392 42.059 -0.318 0.000 0.904 718 L HN 0.246 nan 8.230 nan 0.000 0.435 719 N N -0.369 118.243 118.700 -0.145 0.000 2.270 719 N HA -0.195 4.537 4.740 -0.014 0.000 0.181 719 N C 1.780 177.262 175.510 -0.047 0.000 1.016 719 N CA 0.866 53.833 53.050 -0.139 0.000 0.870 719 N CB -0.043 38.231 38.487 -0.355 0.000 0.979 719 N HN 0.395 nan 8.380 nan 0.000 0.431 720 Q N 0.212 119.990 119.800 -0.036 0.000 2.079 720 Q HA -0.064 4.267 4.340 -0.014 0.000 0.200 720 Q C 1.954 177.974 176.000 0.035 0.000 0.974 720 Q CA 0.868 56.675 55.803 0.007 0.000 0.840 720 Q CB -0.063 28.684 28.738 0.014 0.000 0.898 720 Q HN 0.196 nan 8.270 nan 0.000 0.430 721 L N 0.247 121.491 121.223 0.035 0.000 2.046 721 L HA 0.008 4.340 4.340 -0.014 0.000 0.208 721 L C 2.063 178.987 176.870 0.089 0.000 1.077 721 L CA 2.379 57.258 54.840 0.065 0.000 0.747 721 L CB -1.021 41.073 42.059 0.059 0.000 0.896 721 L HN 0.284 nan 8.230 nan 0.000 0.432 722 G N -1.082 107.772 108.800 0.091 0.000 2.421 722 G HA2 -0.353 3.598 3.960 -0.014 0.000 0.216 722 G HA3 -0.353 3.598 3.960 -0.014 0.000 0.216 722 G C 1.469 176.436 174.900 0.112 0.000 1.171 722 G CA 0.898 46.087 45.100 0.149 0.000 0.775 722 G HN 0.477 nan 8.290 nan 0.000 0.543 723 E N 0.689 120.928 120.200 0.065 0.000 2.058 723 E HA -0.113 4.229 4.350 -0.014 0.000 0.194 723 E C 2.620 179.253 176.600 0.055 0.000 0.997 723 E CA 1.191 57.616 56.400 0.040 0.000 0.801 723 E CB -0.208 29.513 29.700 0.034 0.000 0.746 723 E HN 0.460 nan 8.360 nan 0.000 0.450 724 R N -0.335 120.206 120.500 0.068 0.000 2.092 724 R HA -0.061 4.270 4.340 -0.014 0.000 0.231 724 R C 2.533 178.884 176.300 0.086 0.000 1.119 724 R CA 1.325 57.470 56.100 0.076 0.000 0.970 724 R CB -0.196 30.153 30.300 0.082 0.000 0.864 724 R HN 0.246 nan 8.270 nan 0.000 0.440 725 Q N 0.645 120.506 119.800 0.102 0.000 2.084 725 Q HA -0.156 4.175 4.340 -0.014 0.000 0.202 725 Q C 2.227 178.299 176.000 0.119 0.000 0.978 725 Q CA 1.097 56.968 55.803 0.114 0.000 0.844 725 Q CB -0.343 28.485 28.738 0.150 0.000 0.898 725 Q HN 0.211 nan 8.270 nan 0.000 0.426 726 L N 0.581 121.876 121.223 0.121 0.000 2.012 726 L HA -0.188 4.143 4.340 -0.014 0.000 0.210 726 L C 2.095 179.018 176.870 0.089 0.000 1.073 726 L CA 1.473 56.375 54.840 0.102 0.000 0.748 726 L CB -0.768 41.302 42.059 0.019 0.000 0.891 726 L HN 0.121 nan 8.230 nan 0.000 0.431 727 L N -0.992 120.275 121.223 0.074 0.000 2.131 727 L HA -0.161 4.170 4.340 -0.014 0.000 0.210 727 L C 2.788 179.718 176.870 0.099 0.000 1.092 727 L CA 1.901 56.787 54.840 0.076 0.000 0.759 727 L CB -1.208 40.890 42.059 0.064 0.000 0.903 727 L HN 0.389 nan 8.230 nan 0.000 0.435 728 S N -1.200 114.560 115.700 0.101 0.000 2.383 728 S HA -0.117 4.345 4.470 -0.014 0.000 0.227 728 S C 2.059 176.752 174.600 0.155 0.000 1.026 728 S CA 1.157 59.424 58.200 0.111 0.000 0.981 728 S CB -0.119 63.129 63.200 0.081 0.000 0.818 728 S HN 0.185 nan 8.310 nan 0.000 0.472 729 V N 1.430 121.434 119.914 0.150 0.000 2.343 729 V HA -0.110 4.002 4.120 -0.014 0.000 0.247 729 V C 2.439 178.710 176.094 0.296 0.000 1.051 729 V CA 1.675 64.115 62.300 0.234 0.000 1.036 729 V CB -0.639 31.297 31.823 0.189 0.000 0.654 729 V HN 0.400 nan 8.190 nan 0.000 0.451 730 V N 0.247 120.275 119.914 0.191 0.000 2.295 730 V HA -0.298 3.813 4.120 -0.014 0.000 0.246 730 V C 2.458 178.643 176.094 0.151 0.000 1.049 730 V CA 2.458 64.852 62.300 0.156 0.000 1.024 730 V CB -0.671 31.221 31.823 0.116 0.000 0.648 730 V HN 0.589 nan 8.190 nan 0.000 0.447 731 K N -0.339 120.155 120.400 0.157 0.000 2.026 731 K HA -0.262 4.049 4.320 -0.014 0.000 0.208 731 K C 1.920 178.624 176.600 0.173 0.000 1.048 731 K CA 2.127 58.499 56.287 0.143 0.000 0.929 731 K CB -0.619 31.963 32.500 0.136 0.000 0.713 731 K HN 0.549 nan 8.250 nan 0.000 0.439 732 W N 1.435 122.740 121.300 0.008 0.000 2.358 732 W HA -0.211 4.436 4.660 -0.021 0.000 0.303 732 W C 2.075 178.563 176.519 -0.052 0.000 1.208 732 W CA 2.558 59.893 57.345 -0.016 0.000 1.274 732 W CB -0.785 28.658 29.460 -0.028 0.000 1.138 732 W HN 0.241 nan 8.180 nan 0.000 0.515 733 S N 0.286 115.861 115.700 -0.207 0.000 2.419 733 S HA -0.221 4.241 4.470 -0.014 0.000 0.233 733 S C 1.701 176.178 174.600 -0.204 0.000 1.016 733 S CA 1.521 59.361 58.200 -0.601 0.000 0.974 733 S CB -0.618 62.280 63.200 -0.503 0.000 0.786 733 S HN 0.458 nan 8.310 nan 0.000 0.492 734 K N 0.864 121.241 120.400 -0.039 0.000 2.283 734 K HA 0.135 4.447 4.320 -0.014 0.000 0.202 734 K C 1.555 178.144 176.600 -0.019 0.000 1.048 734 K CA 1.194 57.499 56.287 0.029 0.000 0.948 734 K CB -0.084 32.447 32.500 0.050 0.000 0.742 734 K HN 0.382 nan 8.250 nan 0.000 0.458 735 S N 0.458 116.103 115.700 -0.093 0.000 2.523 735 S HA 0.085 4.547 4.470 -0.014 0.000 0.217 735 S C 0.024 174.534 174.600 -0.150 0.000 0.996 735 S CA -0.468 57.684 58.200 -0.079 0.000 0.921 735 S CB 0.235 63.420 63.200 -0.026 0.000 0.829 735 S HN 0.106 nan 8.310 nan 0.000 0.495 736 L N 4.364 125.393 121.223 -0.324 0.000 2.433 736 L HA 0.327 4.658 4.340 -0.014 0.000 0.275 736 L C -2.807 174.011 176.870 -0.087 0.000 1.128 736 L CA -2.061 52.556 54.840 -0.371 0.000 0.875 736 L CB -0.239 41.312 42.059 -0.845 0.000 1.171 736 L HN -0.146 nan 8.230 nan 0.000 0.463 737 P HA 0.174 nan 4.420 nan 0.000 0.261 737 P C 0.701 178.091 177.300 0.150 0.000 1.183 737 P CA 1.143 64.293 63.100 0.083 0.000 0.761 737 P CB 0.596 32.344 31.700 0.080 0.000 0.785 738 G N 2.646 111.508 108.800 0.103 0.000 2.358 738 G HA2 -0.389 3.562 3.960 -0.014 0.000 0.224 738 G HA3 -0.389 3.562 3.960 -0.014 0.000 0.224 738 G C 0.968 175.945 174.900 0.128 0.000 1.073 738 G CA 0.194 45.363 45.100 0.116 0.000 0.635 738 G HN 0.465 nan 8.290 nan 0.000 0.509 739 F N 3.044 122.976 119.950 -0.030 0.000 2.069 739 F HA -0.046 4.465 4.527 -0.026 0.000 0.298 739 F C 2.927 178.709 175.800 -0.030 0.000 1.113 739 F CA 2.509 60.480 58.000 -0.049 0.000 1.214 739 F CB -0.303 38.612 39.000 -0.142 0.000 0.978 739 F HN 0.400 nan 8.300 nan 0.000 0.474 740 R N -0.057 120.456 120.500 0.022 0.000 2.241 740 R HA -0.122 4.209 4.340 -0.014 0.000 0.224 740 R C 1.132 177.371 176.300 -0.102 0.000 1.101 740 R CA 1.604 57.666 56.100 -0.062 0.000 0.995 740 R CB -0.890 29.411 30.300 0.000 0.000 0.870 740 R HN 0.270 nan 8.270 nan 0.000 0.463 741 N N 0.704 119.358 118.700 -0.076 0.000 2.412 741 N HA 0.098 4.830 4.740 -0.014 0.000 0.184 741 N C 0.215 175.679 175.510 -0.076 0.000 1.101 741 N CA 0.324 53.338 53.050 -0.060 0.000 0.881 741 N CB 0.239 38.714 38.487 -0.021 0.000 0.969 741 N HN 0.222 nan 8.380 nan 0.000 0.459 742 L N 0.648 121.788 121.223 -0.138 0.000 2.418 742 L HA 0.170 4.502 4.340 -0.014 0.000 0.265 742 L C 0.918 177.721 176.870 -0.111 0.000 1.143 742 L CA -0.676 54.097 54.840 -0.112 0.000 0.809 742 L CB 0.423 42.365 42.059 -0.196 0.000 1.124 742 L HN 0.154 nan 8.230 nan 0.000 0.456 743 H N 0.614 119.612 119.070 -0.121 0.000 3.038 743 H HA -0.112 4.429 4.556 -0.025 0.000 0.338 743 H C 0.920 176.163 175.328 -0.143 0.000 1.041 743 H CA 0.218 56.201 56.048 -0.107 0.000 1.394 743 H CB 0.761 30.474 29.762 -0.082 0.000 1.357 743 H HN 0.536 nan 8.280 nan 0.000 0.600 744 I N 2.933 123.316 120.570 -0.312 0.000 2.264 744 I HA -0.284 3.878 4.170 -0.014 0.000 0.248 744 I C 1.323 177.464 176.117 0.041 0.000 1.111 744 I CA 1.641 62.857 61.300 -0.140 0.000 1.382 744 I CB -0.390 37.501 38.000 -0.182 0.000 1.060 744 I HN 0.769 nan 8.210 nan 0.000 0.418 745 D N 0.519 121.120 120.400 0.336 0.000 2.144 745 D HA -0.163 4.469 4.640 -0.014 0.000 0.200 745 D C 1.789 178.089 176.300 0.000 0.000 0.978 745 D CA 1.320 55.401 54.000 0.135 0.000 0.833 745 D CB -0.360 40.474 40.800 0.056 0.000 0.961 745 D HN 0.408 nan 8.370 nan 0.000 0.470 746 D N 0.759 121.159 120.400 -0.001 0.000 2.117 746 D HA -0.112 4.520 4.640 -0.014 0.000 0.198 746 D C 2.130 178.363 176.300 -0.112 0.000 0.982 746 D CA 0.697 54.642 54.000 -0.093 0.000 0.828 746 D CB -0.241 40.510 40.800 -0.082 0.000 0.967 746 D HN 0.345 nan 8.370 nan 0.000 0.464 747 Q N 0.091 119.780 119.800 -0.185 0.000 2.096 747 Q HA -0.098 4.234 4.340 -0.014 0.000 0.204 747 Q C 2.447 178.505 176.000 0.096 0.000 0.982 747 Q CA 0.791 56.453 55.803 -0.236 0.000 0.850 747 Q CB 0.006 28.497 28.738 -0.411 0.000 0.901 747 Q HN 0.360 nan 8.270 nan 0.000 0.422 748 I N 0.206 120.786 120.570 0.017 0.000 2.202 748 I HA -0.253 3.908 4.170 -0.014 0.000 0.242 748 I C 2.221 178.318 176.117 -0.033 0.000 1.091 748 I CA 1.196 62.509 61.300 0.022 0.000 1.368 748 I CB -0.417 37.578 38.000 -0.009 0.000 1.058 748 I HN 0.204 nan 8.210 nan 0.000 0.410 749 T N 1.567 116.038 114.554 -0.138 0.000 2.684 749 T HA -0.170 4.172 4.350 -0.014 0.000 0.267 749 T C 1.948 176.416 174.700 -0.388 0.000 1.036 749 T CA 1.402 63.276 62.100 -0.377 0.000 1.148 749 T CB -0.397 68.193 68.868 -0.463 0.000 0.863 749 T HN 0.232 nan 8.240 nan 0.000 0.436 750 L N 0.080 121.244 121.223 -0.099 0.000 2.083 750 L HA -0.044 4.288 4.340 -0.014 0.000 0.209 750 L C 2.451 179.453 176.870 0.219 0.000 1.083 750 L CA 1.184 56.096 54.840 0.120 0.000 0.752 750 L CB -0.569 41.680 42.059 0.317 0.000 0.899 750 L HN 0.279 nan 8.230 nan 0.000 0.433 751 I N -0.727 119.981 120.570 0.229 0.000 2.286 751 I HA -0.263 3.899 4.170 -0.014 0.000 0.245 751 I C 2.585 178.874 176.117 0.286 0.000 1.104 751 I CA 1.179 62.626 61.300 0.245 0.000 1.397 751 I CB -0.225 37.904 38.000 0.215 0.000 1.072 751 I HN 0.331 nan 8.210 nan 0.000 0.417 752 Q N -0.351 119.567 119.800 0.197 0.000 2.167 752 Q HA -0.189 4.143 4.340 -0.014 0.000 0.202 752 Q C 2.102 178.435 176.000 0.554 0.000 0.970 752 Q CA 1.334 57.299 55.803 0.270 0.000 0.855 752 Q CB -0.091 28.699 28.738 0.087 0.000 0.911 752 Q HN 0.478 nan 8.270 nan 0.000 0.438 753 Y N 0.445 120.904 120.300 0.265 0.000 2.220 753 Y HA -0.084 4.467 4.550 0.002 0.000 0.291 753 Y C 2.608 178.636 175.900 0.213 0.000 1.129 753 Y CA 1.128 59.352 58.100 0.207 0.000 1.161 753 Y CB -0.458 38.082 38.460 0.133 0.000 0.997 753 Y HN 0.152 nan 8.280 nan 0.000 0.522 754 S N -0.095 115.842 115.700 0.395 0.000 2.556 754 S HA -0.050 4.412 4.470 -0.014 0.000 0.216 754 S C 1.757 176.471 174.600 0.190 0.000 0.970 754 S CA -0.131 58.210 58.200 0.235 0.000 0.912 754 S CB -0.997 62.326 63.200 0.204 0.000 0.790 754 S HN 0.585 nan 8.310 nan 0.000 0.504 755 W N 1.577 122.976 121.300 0.166 0.000 2.318 755 W HA -0.206 4.462 4.660 0.013 0.000 0.313 755 W C 1.637 178.234 176.519 0.130 0.000 1.221 755 W CA 1.272 58.697 57.345 0.135 0.000 1.266 755 W CB -1.289 28.248 29.460 0.130 0.000 1.150 755 W HN 0.408 nan 8.180 nan 0.000 0.496 756 M N 2.259 121.383 119.600 -0.795 0.000 2.117 756 M HA -0.158 4.314 4.480 -0.014 0.000 0.262 756 M C 2.357 178.486 176.300 -0.285 0.000 1.065 756 M CA 2.660 57.537 55.300 -0.705 0.000 1.114 756 M CB -0.806 31.253 32.600 -0.902 0.000 1.361 756 M HN -0.041 nan 8.290 nan 0.000 0.408 757 S N 0.363 115.933 115.700 -0.216 0.000 2.359 757 S HA -0.125 4.337 4.470 -0.014 0.000 0.224 757 S C 1.860 176.444 174.600 -0.025 0.000 1.035 757 S CA 1.622 59.747 58.200 -0.126 0.000 1.018 757 S CB -0.643 62.485 63.200 -0.120 0.000 0.876 757 S HN 0.540 nan 8.310 nan 0.000 0.448 758 L N 0.498 121.725 121.223 0.008 0.000 2.083 758 L HA -0.105 4.227 4.340 -0.014 0.000 0.209 758 L C 2.586 179.531 176.870 0.126 0.000 1.083 758 L CA 1.133 56.007 54.840 0.056 0.000 0.752 758 L CB -0.436 41.644 42.059 0.034 0.000 0.899 758 L HN 0.353 nan 8.230 nan 0.000 0.433 759 M N -1.028 118.639 119.600 0.113 0.000 2.077 759 M HA -0.209 4.263 4.480 -0.014 0.000 0.261 759 M C 2.381 178.768 176.300 0.145 0.000 1.070 759 M CA 1.565 56.951 55.300 0.143 0.000 1.125 759 M CB -0.209 32.487 32.600 0.159 0.000 1.339 759 M HN 0.120 nan 8.290 nan 0.000 0.409 760 V N -0.208 119.766 119.914 0.100 0.000 2.490 760 V HA -0.265 3.847 4.120 -0.014 0.000 0.250 760 V C 2.023 178.218 176.094 0.168 0.000 1.061 760 V CA 1.731 64.085 62.300 0.090 0.000 1.064 760 V CB -0.489 31.347 31.823 0.022 0.000 0.670 760 V HN 0.415 nan 8.190 nan 0.000 0.461 761 F N 1.702 121.693 119.950 0.069 0.000 2.146 761 F HA 0.071 4.590 4.527 -0.014 0.000 0.298 761 F C 2.202 178.219 175.800 0.361 0.000 1.096 761 F CA 1.646 59.765 58.000 0.198 0.000 1.275 761 F CB -0.998 38.105 39.000 0.171 0.000 1.008 761 F HN 0.215 nan 8.300 nan 0.000 0.480 762 G N 0.286 109.316 108.800 0.383 0.000 2.418 762 G HA2 -0.287 3.665 3.960 -0.014 0.000 0.217 762 G HA3 -0.287 3.665 3.960 -0.014 0.000 0.217 762 G C 1.654 176.686 174.900 0.220 0.000 1.158 762 G CA 0.954 46.254 45.100 0.332 0.000 0.771 762 G HN 0.426 nan 8.290 nan 0.000 0.545 763 L N 1.691 122.996 121.223 0.138 0.000 2.042 763 L HA 0.074 4.406 4.340 -0.014 0.000 0.210 763 L C 2.712 179.578 176.870 -0.007 0.000 1.076 763 L CA 2.547 57.402 54.840 0.024 0.000 0.749 763 L CB -1.010 41.007 42.059 -0.070 0.000 0.893 763 L HN 0.155 nan 8.230 nan 0.000 0.432 764 G N -0.990 107.803 108.800 -0.013 0.000 2.446 764 G HA2 -0.334 3.618 3.960 -0.014 0.000 0.217 764 G HA3 -0.334 3.618 3.960 -0.014 0.000 0.217 764 G C 1.496 176.490 174.900 0.158 0.000 1.168 764 G CA 0.739 45.758 45.100 -0.135 0.000 0.771 764 G HN 0.653 nan 8.290 nan 0.000 0.551 765 W N 1.538 122.870 121.300 0.053 0.000 2.354 765 W HA -0.094 4.558 4.660 -0.013 0.000 0.315 765 W C 2.767 179.187 176.519 -0.165 0.000 1.206 765 W CA 1.304 58.525 57.345 -0.207 0.000 1.290 765 W CB -0.056 28.797 29.460 -1.012 0.000 1.152 765 W HN 0.172 nan 8.180 nan 0.000 0.489 766 R N 0.103 120.577 120.500 -0.044 0.000 2.091 766 R HA -0.151 4.181 4.340 -0.014 0.000 0.238 766 R C 2.369 178.550 176.300 -0.198 0.000 1.136 766 R CA 2.037 58.073 56.100 -0.107 0.000 0.959 766 R CB -0.848 29.510 30.300 0.097 0.000 0.856 766 R HN 0.081 nan 8.270 nan 0.000 0.437 767 S N 0.294 115.949 115.700 -0.075 0.000 2.383 767 S HA -0.167 4.295 4.470 -0.014 0.000 0.227 767 S C 1.619 176.182 174.600 -0.062 0.000 1.026 767 S CA 1.082 59.261 58.200 -0.035 0.000 0.981 767 S CB -0.385 62.811 63.200 -0.006 0.000 0.818 767 S HN 0.383 nan 8.310 nan 0.000 0.472 768 Y N 2.467 122.618 120.300 -0.249 0.000 2.200 768 Y HA -0.030 4.512 4.550 -0.014 0.000 0.290 768 Y C 2.230 177.834 175.900 -0.492 0.000 1.137 768 Y CA 1.626 59.546 58.100 -0.299 0.000 1.163 768 Y CB -0.340 37.969 38.460 -0.250 0.000 0.988 768 Y HN 0.116 nan 8.280 nan 0.000 0.518 769 K N -1.562 118.313 120.400 -0.876 0.000 2.137 769 K HA -0.103 4.209 4.320 -0.014 0.000 0.202 769 K C 1.607 177.678 176.600 -0.882 0.000 1.052 769 K CA 1.494 57.114 56.287 -1.112 0.000 0.961 769 K CB -0.213 31.459 32.500 -1.380 0.000 0.741 769 K HN 0.462 nan 8.250 nan 0.000 0.452 770 H N -1.056 117.670 119.070 -0.573 0.000 2.431 770 H HA 0.033 4.581 4.556 -0.014 0.000 0.295 770 H C 0.723 175.888 175.328 -0.271 0.000 1.038 770 H CA 1.130 56.882 56.048 -0.493 0.000 1.360 770 H CB 0.814 30.020 29.762 -0.926 0.000 1.433 770 H HN 0.099 nan 8.280 nan 0.000 0.536 771 V N -2.794 117.059 119.914 -0.100 0.000 2.778 771 V HA 0.355 4.467 4.120 -0.014 0.000 0.356 771 V C 0.416 176.501 176.094 -0.014 0.000 1.283 771 V CA -0.345 61.950 62.300 -0.009 0.000 1.247 771 V CB 0.198 32.072 31.823 0.085 0.000 1.408 771 V HN 0.308 nan 8.190 nan 0.000 0.620 772 S N 1.077 116.725 115.700 -0.088 0.000 3.350 772 S HA -0.245 4.217 4.470 -0.014 0.000 0.341 772 S C 1.783 176.426 174.600 0.072 0.000 1.176 772 S CA 1.791 59.965 58.200 -0.044 0.000 0.972 772 S CB -1.596 61.593 63.200 -0.019 0.000 0.953 772 S HN 2.490 nan 8.310 nan 0.000 0.565 773 G N -0.135 108.723 108.800 0.097 0.000 2.189 773 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.267 773 G HA3 -0.350 3.602 3.960 -0.014 0.000 0.267 773 G C 0.352 175.441 174.900 0.316 0.000 0.975 773 G CA 0.622 45.833 45.100 0.185 0.000 0.644 773 G HN 0.584 nan 8.290 nan 0.000 0.537 774 Q N -0.739 119.217 119.800 0.261 0.000 2.246 774 Q HA 0.495 4.826 4.340 -0.014 0.000 0.202 774 Q C 1.091 177.250 176.000 0.265 0.000 0.883 774 Q CA 0.634 56.672 55.803 0.393 0.000 0.952 774 Q CB 0.219 29.098 28.738 0.235 0.000 1.078 774 Q HN 0.755 nan 8.270 nan 0.000 0.493 775 M N -0.095 119.543 119.600 0.064 0.000 2.578 775 M HA 0.381 4.852 4.480 -0.014 0.000 0.276 775 M C -1.142 174.998 176.300 -0.267 0.000 1.245 775 M CA -0.624 54.559 55.300 -0.195 0.000 0.871 775 M CB 2.314 34.876 32.600 -0.064 0.000 1.722 775 M HN -0.143 nan 8.290 nan 0.000 0.473 776 L N 1.920 122.904 121.223 -0.399 0.000 2.268 776 L HA 0.279 4.611 4.340 -0.014 0.000 0.289 776 L C -1.086 175.590 176.870 -0.323 0.000 1.064 776 L CA -0.253 54.311 54.840 -0.461 0.000 0.824 776 L CB 0.188 41.887 42.059 -0.599 0.000 1.202 776 L HN 0.600 nan 8.230 nan 0.000 0.433 777 Y N 3.851 123.944 120.300 -0.344 0.000 2.724 777 Y HA 0.149 4.690 4.550 -0.015 0.000 0.332 777 Y C 0.785 176.571 175.900 -0.191 0.000 1.276 777 Y CA -0.213 57.773 58.100 -0.191 0.000 1.597 777 Y CB -0.015 38.382 38.460 -0.106 0.000 1.584 777 Y HN 0.502 nan 8.280 nan 0.000 0.478 778 F N 2.330 122.249 119.950 -0.052 0.000 2.102 778 F HA 0.003 4.521 4.527 -0.015 0.000 0.298 778 F C 1.472 177.239 175.800 -0.054 0.000 1.105 778 F CA 1.257 59.241 58.000 -0.026 0.000 1.239 778 F CB -0.141 38.825 39.000 -0.057 0.000 0.991 778 F HN 0.405 nan 8.300 nan 0.000 0.474 779 A N -1.890 120.897 122.820 -0.054 0.000 2.599 779 A HA 0.489 4.801 4.320 -0.014 0.000 0.290 779 A C -2.163 175.108 177.584 -0.522 0.000 1.101 779 A CA -1.046 50.880 52.037 -0.186 0.000 0.674 779 A CB 0.281 19.251 19.000 -0.050 0.000 1.277 779 A HN -0.162 nan 8.150 nan 0.000 0.419 780 P HA -0.119 nan 4.420 nan 0.000 0.218 780 P C 0.363 177.577 177.300 -0.144 0.000 1.148 780 P CA 1.877 64.771 63.100 -0.342 0.000 0.822 780 P CB 0.107 31.749 31.700 -0.097 0.000 0.784 781 D N -1.783 118.630 120.400 0.022 0.000 2.342 781 D HA 0.091 4.723 4.640 -0.014 0.000 0.221 781 D C 0.078 176.389 176.300 0.018 0.000 1.101 781 D CA -0.061 53.982 54.000 0.071 0.000 0.837 781 D CB -0.285 40.622 40.800 0.178 0.000 0.938 781 D HN 0.087 nan 8.370 nan 0.000 0.508 782 L N 0.845 122.021 121.223 -0.078 0.000 2.492 782 L HA 0.424 4.756 4.340 -0.014 0.000 0.259 782 L C -1.785 175.042 176.870 -0.071 0.000 1.229 782 L CA -0.466 54.326 54.840 -0.080 0.000 0.903 782 L CB 0.834 42.849 42.059 -0.072 0.000 1.114 782 L HN -0.065 nan 8.230 nan 0.000 0.494 783 I N 4.067 124.571 120.570 -0.109 0.000 2.406 783 I HA 0.436 4.598 4.170 -0.014 0.000 0.290 783 I C -0.768 175.320 176.117 -0.048 0.000 0.999 783 I CA -0.629 60.604 61.300 -0.112 0.000 1.124 783 I CB 1.875 39.763 38.000 -0.188 0.000 1.289 783 I HN 0.283 nan 8.210 nan 0.000 0.441 784 L N 6.226 127.436 121.223 -0.022 0.000 2.316 784 L HA 0.412 4.744 4.340 -0.014 0.000 0.280 784 L C -0.364 176.404 176.870 -0.170 0.000 1.006 784 L CA -0.868 53.931 54.840 -0.068 0.000 0.836 784 L CB 1.137 43.196 42.059 0.001 0.000 1.221 784 L HN 0.643 nan 8.230 nan 0.000 0.418 785 N N 1.047 119.659 118.700 -0.148 0.000 2.379 785 N HA 0.015 4.747 4.740 -0.014 0.000 0.260 785 N C 0.645 176.023 175.510 -0.221 0.000 1.254 785 N CA -0.630 52.317 53.050 -0.171 0.000 0.958 785 N CB 0.697 39.134 38.487 -0.082 0.000 1.208 785 N HN 0.570 nan 8.380 nan 0.000 0.532 786 E N -1.196 118.881 120.200 -0.204 0.000 2.160 786 E HA -0.317 4.025 4.350 -0.014 0.000 0.195 786 E C 1.390 177.926 176.600 -0.106 0.000 0.991 786 E CA 1.022 57.341 56.400 -0.135 0.000 0.810 786 E CB 0.055 29.816 29.700 0.102 0.000 0.742 786 E HN 0.623 nan 8.360 nan 0.000 0.466 787 Q N 0.884 120.625 119.800 -0.098 0.000 2.124 787 Q HA -0.146 4.185 4.340 -0.014 0.000 0.202 787 Q C 2.004 177.908 176.000 -0.160 0.000 0.977 787 Q CA 1.706 57.435 55.803 -0.123 0.000 0.850 787 Q CB -0.156 28.534 28.738 -0.081 0.000 0.901 787 Q HN 0.161 nan 8.270 nan 0.000 0.429 788 R N -1.043 119.371 120.500 -0.143 0.000 2.115 788 R HA -0.025 4.307 4.340 -0.014 0.000 0.230 788 R C 2.109 178.287 176.300 -0.204 0.000 1.111 788 R CA 1.296 57.305 56.100 -0.152 0.000 0.976 788 R CB -0.051 30.175 30.300 -0.123 0.000 0.870 788 R HN 0.352 nan 8.270 nan 0.000 0.445 789 M N 0.327 119.810 119.600 -0.195 0.000 2.099 789 M HA -0.123 4.349 4.480 -0.014 0.000 0.262 789 M C 2.787 178.943 176.300 -0.240 0.000 1.067 789 M CA 2.237 57.441 55.300 -0.160 0.000 1.124 789 M CB -0.258 32.342 32.600 -0.000 0.000 1.353 789 M HN 0.165 nan 8.290 nan 0.000 0.410 790 K N 0.878 120.977 120.400 -0.503 0.000 2.097 790 K HA -0.148 4.164 4.320 -0.014 0.000 0.206 790 K C 1.456 177.788 176.600 -0.447 0.000 1.049 790 K CA 1.890 57.630 56.287 -0.911 0.000 0.933 790 K CB -1.130 30.878 32.500 -0.821 0.000 0.717 790 K HN 0.606 nan 8.250 nan 0.000 0.442 791 E N 1.019 121.038 120.200 -0.301 0.000 2.435 791 E HA 0.003 4.344 4.350 -0.014 0.000 0.195 791 E C 1.016 177.499 176.600 -0.196 0.000 1.029 791 E CA 0.400 56.678 56.400 -0.203 0.000 0.865 791 E CB 0.123 29.731 29.700 -0.152 0.000 0.833 791 E HN 0.675 nan 8.360 nan 0.000 0.510 792 S N 0.319 115.844 115.700 -0.293 0.000 2.634 792 S HA 0.073 4.534 4.470 -0.014 0.000 0.261 792 S C 1.189 175.637 174.600 -0.253 0.000 1.271 792 S CA -0.192 57.773 58.200 -0.392 0.000 0.985 792 S CB 1.457 64.087 63.200 -0.950 0.000 0.968 792 S HN 0.088 nan 8.310 nan 0.000 0.568 793 S N -0.485 115.149 115.700 -0.111 0.000 2.593 793 S HA 0.178 4.640 4.470 -0.014 0.000 0.217 793 S C 0.186 174.930 174.600 0.240 0.000 0.966 793 S CA -0.558 57.706 58.200 0.107 0.000 0.914 793 S CB -1.026 62.300 63.200 0.210 0.000 0.776 793 S HN 0.918 nan 8.310 nan 0.000 0.523 794 F N -1.342 118.667 119.950 0.099 0.000 2.688 794 F HA 0.557 5.077 4.527 -0.011 0.000 0.376 794 F C 0.737 176.595 175.800 0.096 0.000 1.428 794 F CA -1.737 56.308 58.000 0.076 0.000 1.156 794 F CB -0.413 38.572 39.000 -0.025 0.000 1.141 794 F HN -0.047 nan 8.300 nan 0.000 0.521 795 Y N 1.218 121.466 120.300 -0.088 0.000 2.114 795 Y HA -0.254 4.288 4.550 -0.014 0.000 0.282 795 Y C 2.563 178.480 175.900 0.029 0.000 1.165 795 Y CA 1.894 59.951 58.100 -0.072 0.000 1.148 795 Y CB -0.768 37.664 38.460 -0.047 0.000 0.972 795 Y HN 0.452 nan 8.280 nan 0.000 0.504 796 S N -0.438 115.264 115.700 0.003 0.000 2.359 796 S HA -0.207 4.254 4.470 -0.014 0.000 0.224 796 S C 2.118 176.693 174.600 -0.042 0.000 1.035 796 S CA 1.498 59.648 58.200 -0.084 0.000 1.018 796 S CB -0.792 62.416 63.200 0.013 0.000 0.876 796 S HN 0.453 nan 8.310 nan 0.000 0.448 797 L N 1.298 122.535 121.223 0.024 0.000 2.046 797 L HA -0.056 4.276 4.340 -0.014 0.000 0.208 797 L C 2.582 179.487 176.870 0.058 0.000 1.077 797 L CA 1.854 56.683 54.840 -0.018 0.000 0.747 797 L CB -1.065 40.879 42.059 -0.191 0.000 0.896 797 L HN 0.451 nan 8.230 nan 0.000 0.432 798 C N -0.740 118.647 119.300 0.146 0.000 2.413 798 C HA -0.196 4.256 4.460 -0.014 0.000 0.276 798 C C 2.736 177.788 174.990 0.102 0.000 1.236 798 C CA 1.009 60.115 59.018 0.146 0.000 1.735 798 C CB -1.117 26.695 27.740 0.120 0.000 2.031 798 C HN 0.555 nan 8.230 nan 0.000 0.474 799 L N 0.032 121.267 121.223 0.020 0.000 2.083 799 L HA -0.166 4.165 4.340 -0.014 0.000 0.209 799 L C 2.675 179.584 176.870 0.065 0.000 1.083 799 L CA 1.679 56.557 54.840 0.064 0.000 0.752 799 L CB -1.034 40.928 42.059 -0.162 0.000 0.899 799 L HN 0.392 nan 8.230 nan 0.000 0.433 800 T N -0.316 114.247 114.554 0.014 0.000 2.708 800 T HA -0.182 4.160 4.350 -0.014 0.000 0.266 800 T C 1.932 176.644 174.700 0.019 0.000 1.037 800 T CA 1.455 63.555 62.100 0.000 0.000 1.146 800 T CB -0.154 68.704 68.868 -0.015 0.000 0.865 800 T HN 0.237 nan 8.240 nan 0.000 0.435 801 M N -0.538 119.088 119.600 0.043 0.000 2.159 801 M HA -0.062 4.410 4.480 -0.014 0.000 0.263 801 M C 2.146 178.486 176.300 0.067 0.000 1.063 801 M CA 1.305 56.623 55.300 0.031 0.000 1.110 801 M CB -0.360 32.265 32.600 0.042 0.000 1.374 801 M HN 0.315 nan 8.290 nan 0.000 0.411 802 W N 2.069 123.304 121.300 -0.108 0.000 2.421 802 W HA -0.158 4.493 4.660 -0.014 0.000 0.270 802 W C 2.028 178.460 176.519 -0.145 0.000 1.233 802 W CA 1.258 58.529 57.345 -0.123 0.000 1.226 802 W CB -0.599 28.809 29.460 -0.086 0.000 1.121 802 W HN 0.350 nan 8.180 nan 0.000 0.579 803 Q N -0.593 119.215 119.800 0.013 0.000 2.135 803 Q HA -0.239 4.093 4.340 -0.014 0.000 0.204 803 Q C 2.034 177.926 176.000 -0.181 0.000 0.981 803 Q CA 1.739 57.470 55.803 -0.120 0.000 0.856 803 Q CB -0.408 28.274 28.738 -0.093 0.000 0.902 803 Q HN 0.162 nan 8.270 nan 0.000 0.425 804 I N 0.646 121.094 120.570 -0.202 0.000 2.099 804 I HA -0.187 3.975 4.170 -0.014 0.000 0.239 804 I C -0.620 175.099 176.117 -0.664 0.000 1.066 804 I CA 1.365 62.412 61.300 -0.422 0.000 1.324 804 I CB -2.461 35.298 38.000 -0.402 0.000 1.037 804 I HN 0.067 nan 8.210 nan 0.000 0.401 805 P HA -0.169 nan 4.420 nan 0.000 0.216 805 P C 1.722 178.889 177.300 -0.222 0.000 1.153 805 P CA 1.397 64.315 63.100 -0.305 0.000 0.858 805 P CB -0.119 31.581 31.700 0.000 0.000 0.789 806 Q N -0.445 119.229 119.800 -0.209 0.000 2.170 806 Q HA -0.209 4.123 4.340 -0.014 0.000 0.203 806 Q C 2.131 178.022 176.000 -0.181 0.000 0.976 806 Q CA 1.435 57.109 55.803 -0.215 0.000 0.858 806 Q CB -0.673 27.872 28.738 -0.321 0.000 0.907 806 Q HN 0.368 nan 8.270 nan 0.000 0.433 807 E N 0.026 120.104 120.200 -0.204 0.000 2.107 807 E HA -0.114 4.228 4.350 -0.014 0.000 0.191 807 E C 1.519 178.113 176.600 -0.010 0.000 0.982 807 E CA 0.677 57.009 56.400 -0.113 0.000 0.809 807 E CB -0.078 29.553 29.700 -0.114 0.000 0.756 807 E HN 0.135 nan 8.360 nan 0.000 0.459 808 F N 0.041 119.809 119.950 -0.303 0.000 2.146 808 F HA -0.108 4.410 4.527 -0.015 0.000 0.298 808 F C 2.302 177.667 175.800 -0.725 0.000 1.096 808 F CA 0.709 58.374 58.000 -0.559 0.000 1.275 808 F CB -1.062 37.440 39.000 -0.830 0.000 1.008 808 F HN -0.018 nan 8.300 nan 0.000 0.480 809 V N 0.274 119.980 119.914 -0.346 0.000 2.295 809 V HA -0.308 3.803 4.120 -0.014 0.000 0.246 809 V C 2.500 178.559 176.094 -0.057 0.000 1.049 809 V CA 2.138 64.361 62.300 -0.130 0.000 1.024 809 V CB -0.733 31.086 31.823 -0.006 0.000 0.648 809 V HN 0.251 nan 8.190 nan 0.000 0.447 810 K N -0.168 120.193 120.400 -0.065 0.000 2.057 810 K HA -0.128 4.184 4.320 -0.014 0.000 0.207 810 K C 1.956 178.547 176.600 -0.015 0.000 1.049 810 K CA 1.600 57.865 56.287 -0.035 0.000 0.931 810 K CB -0.122 32.351 32.500 -0.044 0.000 0.714 810 K HN 0.415 nan 8.250 nan 0.000 0.440 811 L N 0.401 121.616 121.223 -0.014 0.000 2.529 811 L HA 0.043 4.375 4.340 -0.014 0.000 0.223 811 L C 0.938 177.811 176.870 0.007 0.000 1.113 811 L CA 0.618 55.463 54.840 0.008 0.000 0.861 811 L CB -0.076 42.002 42.059 0.031 0.000 1.012 811 L HN 0.397 nan 8.230 nan 0.000 0.461 812 Q N 0.215 120.006 119.800 -0.015 0.000 2.460 812 Q HA -0.156 4.176 4.340 -0.014 0.000 0.311 812 Q C 0.011 176.051 176.000 0.066 0.000 1.396 812 Q CA 0.831 56.672 55.803 0.062 0.000 0.838 812 Q CB -3.239 25.547 28.738 0.081 0.000 1.140 812 Q HN 0.205 nan 8.270 nan 0.000 0.415 813 V N 2.090 121.983 119.914 -0.035 0.000 2.617 813 V HA 0.347 4.459 4.120 -0.014 0.000 0.304 813 V C 1.432 177.644 176.094 0.197 0.000 1.040 813 V CA 0.477 62.771 62.300 -0.010 0.000 1.149 813 V CB 1.229 32.881 31.823 -0.284 0.000 0.914 813 V HN 1.335 nan 8.190 nan 0.000 0.487 814 S N 3.708 119.495 115.700 0.144 0.000 2.652 814 S HA 0.212 4.674 4.470 -0.014 0.000 0.270 814 S C 0.878 175.587 174.600 0.181 0.000 1.243 814 S CA -0.156 58.162 58.200 0.196 0.000 0.999 814 S CB 1.304 64.567 63.200 0.105 0.000 0.973 814 S HN 0.753 nan 8.310 nan 0.000 0.544 815 Q N 0.098 120.035 119.800 0.229 0.000 2.167 815 Q HA -0.163 4.169 4.340 -0.014 0.000 0.202 815 Q C 1.327 177.311 176.000 -0.027 0.000 0.970 815 Q CA 1.733 57.569 55.803 0.055 0.000 0.855 815 Q CB -0.192 28.674 28.738 0.213 0.000 0.911 815 Q HN 0.844 nan 8.270 nan 0.000 0.438 816 E N 0.754 120.968 120.200 0.023 0.000 2.072 816 E HA -0.159 4.182 4.350 -0.014 0.000 0.191 816 E C 1.718 178.311 176.600 -0.012 0.000 0.985 816 E CA 1.457 57.864 56.400 0.012 0.000 0.801 816 E CB 0.014 29.732 29.700 0.029 0.000 0.750 816 E HN 0.449 nan 8.360 nan 0.000 0.452 817 E N -0.286 119.910 120.200 -0.007 0.000 2.047 817 E HA -0.155 4.186 4.350 -0.014 0.000 0.191 817 E C 1.818 178.385 176.600 -0.055 0.000 0.987 817 E CA 0.822 57.214 56.400 -0.014 0.000 0.799 817 E CB -0.237 29.465 29.700 0.004 0.000 0.752 817 E HN 0.220 nan 8.360 nan 0.000 0.449 818 F N 1.718 121.477 119.950 -0.318 0.000 2.120 818 F HA -0.222 4.297 4.527 -0.013 0.000 0.300 818 F C 1.839 177.480 175.800 -0.265 0.000 1.095 818 F CA 1.388 59.104 58.000 -0.473 0.000 1.249 818 F CB -0.230 37.987 39.000 -1.306 0.000 0.995 818 F HN -0.079 nan 8.300 nan 0.000 0.480 819 L N -0.758 120.210 121.223 -0.426 0.000 2.046 819 L HA -0.289 4.043 4.340 -0.014 0.000 0.208 819 L C 2.647 179.389 176.870 -0.213 0.000 1.077 819 L CA 1.457 56.072 54.840 -0.375 0.000 0.747 819 L CB -1.071 40.917 42.059 -0.118 0.000 0.896 819 L HN 0.286 nan 8.230 nan 0.000 0.432 820 C N -0.660 118.583 119.300 -0.095 0.000 2.446 820 C HA -0.122 4.330 4.460 -0.014 0.000 0.277 820 C C 2.871 177.823 174.990 -0.064 0.000 1.275 820 C CA 0.546 59.568 59.018 0.005 0.000 1.727 820 C CB -0.581 27.192 27.740 0.055 0.000 2.010 820 C HN 0.483 nan 8.230 nan 0.000 0.486 821 M N 0.629 120.160 119.600 -0.115 0.000 2.117 821 M HA -0.182 4.290 4.480 -0.014 0.000 0.262 821 M C 2.289 178.413 176.300 -0.294 0.000 1.065 821 M CA 1.661 56.868 55.300 -0.155 0.000 1.114 821 M CB -0.493 32.101 32.600 -0.009 0.000 1.361 821 M HN 0.338 nan 8.290 nan 0.000 0.408 822 K N 0.369 120.582 120.400 -0.311 0.000 2.057 822 K HA -0.134 4.178 4.320 -0.014 0.000 0.207 822 K C 1.630 178.113 176.600 -0.194 0.000 1.049 822 K CA 1.317 57.395 56.287 -0.348 0.000 0.931 822 K CB -0.027 32.171 32.500 -0.503 0.000 0.714 822 K HN 0.127 nan 8.250 nan 0.000 0.440 823 V N 1.544 121.380 119.914 -0.130 0.000 2.343 823 V HA -0.245 3.866 4.120 -0.014 0.000 0.247 823 V C 2.232 178.238 176.094 -0.147 0.000 1.051 823 V CA 1.604 63.818 62.300 -0.143 0.000 1.036 823 V CB -0.401 31.108 31.823 -0.524 0.000 0.654 823 V HN 0.330 nan 8.190 nan 0.000 0.451 824 L N -0.769 120.392 121.223 -0.103 0.000 2.131 824 L HA -0.186 4.146 4.340 -0.014 0.000 0.210 824 L C 2.409 179.282 176.870 0.005 0.000 1.092 824 L CA 1.371 56.217 54.840 0.010 0.000 0.759 824 L CB -0.535 41.584 42.059 0.101 0.000 0.903 824 L HN 0.315 nan 8.230 nan 0.000 0.435 825 L N -0.556 120.600 121.223 -0.112 0.000 2.083 825 L HA -0.232 4.100 4.340 -0.014 0.000 0.209 825 L C 2.558 179.428 176.870 -0.000 0.000 1.083 825 L CA 0.829 55.590 54.840 -0.131 0.000 0.752 825 L CB -0.394 41.478 42.059 -0.312 0.000 0.899 825 L HN 0.289 nan 8.230 nan 0.000 0.433 826 L N -0.106 121.137 121.223 0.034 0.000 2.191 826 L HA -0.139 4.193 4.340 -0.014 0.000 0.212 826 L C 1.558 178.545 176.870 0.195 0.000 1.103 826 L CA 1.747 56.657 54.840 0.117 0.000 0.769 826 L CB -0.145 41.973 42.059 0.099 0.000 0.908 826 L HN 0.161 nan 8.230 nan 0.000 0.438 827 L N -0.366 120.971 121.223 0.190 0.000 2.928 827 L HA 0.268 4.600 4.340 -0.014 0.000 0.246 827 L C 0.882 177.954 176.870 0.337 0.000 1.239 827 L CA -0.130 54.925 54.840 0.359 0.000 1.035 827 L CB -0.442 41.742 42.059 0.209 0.000 1.360 827 L HN 0.123 nan 8.230 nan 0.000 0.529 828 N N 0.108 118.942 118.700 0.224 0.000 2.280 828 N HA 0.070 4.802 4.740 -0.014 0.000 0.192 828 N C -0.418 175.219 175.510 0.210 0.000 1.109 828 N CA 0.324 53.477 53.050 0.173 0.000 0.855 828 N CB 0.625 39.160 38.487 0.080 0.000 0.974 828 N HN 0.068 nan 8.380 nan 0.000 0.482 829 T N 0.577 115.264 114.554 0.222 0.000 3.032 829 T HA 0.488 4.829 4.350 -0.014 0.000 0.312 829 T C -0.493 174.326 174.700 0.198 0.000 1.078 829 T CA -0.676 61.513 62.100 0.148 0.000 1.028 829 T CB 1.549 70.469 68.868 0.087 0.000 1.091 829 T HN 0.121 nan 8.240 nan 0.000 0.457 830 I N -0.037 120.580 120.570 0.078 0.000 3.108 830 I HA 0.831 4.993 4.170 -0.014 0.000 0.312 830 I C -3.138 173.063 176.117 0.139 0.000 1.095 830 I CA -3.493 57.844 61.300 0.063 0.000 1.000 830 I CB 2.236 40.110 38.000 -0.209 0.000 1.229 830 I HN 0.275 nan 8.210 nan 0.000 0.454 831 P HA 0.251 nan 4.420 nan 0.000 0.272 831 P C 0.643 177.952 177.300 0.015 0.000 1.230 831 P CA -0.331 62.847 63.100 0.131 0.000 0.788 831 P CB 0.746 32.495 31.700 0.083 0.000 0.949 832 L N 1.142 122.365 121.223 -0.001 0.000 2.079 832 L HA -0.182 4.150 4.340 -0.014 0.000 0.210 832 L C 2.060 178.916 176.870 -0.023 0.000 1.081 832 L CA 1.549 56.376 54.840 -0.023 0.000 0.752 832 L CB -0.739 41.305 42.059 -0.025 0.000 0.896 832 L HN 0.529 nan 8.230 nan 0.000 0.433 833 E N 0.742 120.930 120.200 -0.020 0.000 2.489 833 E HA 0.131 4.473 4.350 -0.014 0.000 0.193 833 E C 0.911 177.488 176.600 -0.039 0.000 1.057 833 E CA 0.774 57.158 56.400 -0.027 0.000 0.866 833 E CB 0.022 29.706 29.700 -0.028 0.000 0.916 833 E HN 0.331 nan 8.360 nan 0.000 0.500 834 G N 0.702 109.473 108.800 -0.048 0.000 2.757 834 G HA2 -0.194 3.758 3.960 -0.014 0.000 0.638 834 G HA3 -0.194 3.758 3.960 -0.014 0.000 0.638 834 G C -0.685 174.152 174.900 -0.106 0.000 1.344 834 G CA -0.259 44.795 45.100 -0.078 0.000 0.855 834 G HN 0.184 nan 8.290 nan 0.000 0.537 835 L N 0.134 121.268 121.223 -0.149 0.000 2.387 835 L HA 0.507 4.839 4.340 -0.014 0.000 0.266 835 L C 2.171 178.973 176.870 -0.114 0.000 1.059 835 L CA -1.035 53.709 54.840 -0.161 0.000 0.801 835 L CB 1.143 43.062 42.059 -0.233 0.000 1.223 835 L HN 0.760 nan 8.230 nan 0.000 0.456 836 R N 0.011 120.429 120.500 -0.138 0.000 2.075 836 R HA -0.037 4.295 4.340 -0.014 0.000 0.232 836 R C 0.660 176.929 176.300 -0.052 0.000 1.126 836 R CA 1.096 57.111 56.100 -0.141 0.000 0.963 836 R CB -0.163 29.946 30.300 -0.317 0.000 0.858 836 R HN 0.503 nan 8.270 nan 0.000 0.435 837 S N 1.316 117.010 115.700 -0.010 0.000 2.577 837 S HA 0.053 4.515 4.470 -0.014 0.000 0.239 837 S C 0.750 175.400 174.600 0.084 0.000 1.236 837 S CA -0.351 57.876 58.200 0.045 0.000 1.233 837 S CB 0.926 64.165 63.200 0.065 0.000 0.908 837 S HN 0.156 nan 8.310 nan 0.000 0.493 838 Q N 2.215 122.048 119.800 0.055 0.000 2.077 838 Q HA -0.151 4.180 4.340 -0.014 0.000 0.206 838 Q C 1.855 177.956 176.000 0.168 0.000 0.989 838 Q CA 2.338 58.203 55.803 0.103 0.000 0.853 838 Q CB -0.953 27.811 28.738 0.043 0.000 0.907 838 Q HN 0.498 nan 8.270 nan 0.000 0.418 839 T N 0.642 115.256 114.554 0.101 0.000 2.708 839 T HA -0.195 4.146 4.350 -0.014 0.000 0.266 839 T C 1.689 176.442 174.700 0.089 0.000 1.037 839 T CA 1.701 63.851 62.100 0.084 0.000 1.146 839 T CB -0.246 68.651 68.868 0.049 0.000 0.865 839 T HN 0.468 nan 8.240 nan 0.000 0.435 840 Q N -0.072 119.783 119.800 0.091 0.000 2.124 840 Q HA -0.053 4.279 4.340 -0.014 0.000 0.202 840 Q C 2.072 178.136 176.000 0.106 0.000 0.977 840 Q CA 1.255 57.104 55.803 0.077 0.000 0.850 840 Q CB -0.408 28.369 28.738 0.064 0.000 0.901 840 Q HN 0.556 nan 8.270 nan 0.000 0.429 841 F N 2.102 122.068 119.950 0.026 0.000 2.075 841 F HA -0.214 4.306 4.527 -0.012 0.000 0.297 841 F C 2.153 177.990 175.800 0.063 0.000 1.113 841 F CA 1.760 59.788 58.000 0.047 0.000 1.218 841 F CB -0.072 38.950 39.000 0.037 0.000 0.984 841 F HN -0.064 nan 8.300 nan 0.000 0.472 842 E N 0.592 120.826 120.200 0.057 0.000 2.085 842 E HA -0.229 4.112 4.350 -0.014 0.000 0.194 842 E C 2.114 178.653 176.600 -0.101 0.000 0.994 842 E CA 1.967 58.340 56.400 -0.044 0.000 0.801 842 E CB -0.284 29.475 29.700 0.097 0.000 0.743 842 E HN 0.622 nan 8.360 nan 0.000 0.453 843 E N -0.526 119.647 120.200 -0.045 0.000 2.072 843 E HA -0.175 4.167 4.350 -0.014 0.000 0.191 843 E C 2.065 178.632 176.600 -0.055 0.000 0.985 843 E CA 1.109 57.486 56.400 -0.038 0.000 0.801 843 E CB -0.168 29.525 29.700 -0.012 0.000 0.750 843 E HN 0.348 nan 8.360 nan 0.000 0.452 844 M N 0.831 120.394 119.600 -0.061 0.000 2.086 844 M HA -0.204 4.268 4.480 -0.014 0.000 0.261 844 M C 2.451 178.780 176.300 0.048 0.000 1.067 844 M CA 1.515 56.823 55.300 0.014 0.000 1.116 844 M CB 0.000 32.637 32.600 0.061 0.000 1.348 844 M HN -0.108 nan 8.290 nan 0.000 0.407 845 R N -0.340 120.053 120.500 -0.177 0.000 2.083 845 R HA -0.133 4.198 4.340 -0.014 0.000 0.237 845 R C 1.950 178.259 176.300 0.014 0.000 1.137 845 R CA 2.249 58.266 56.100 -0.140 0.000 0.951 845 R CB -0.332 29.698 30.300 -0.451 0.000 0.851 845 R HN 0.395 nan 8.270 nan 0.000 0.434 846 S N -0.048 115.635 115.700 -0.030 0.000 2.399 846 S HA -0.145 4.317 4.470 -0.014 0.000 0.231 846 S C 1.862 176.461 174.600 -0.001 0.000 1.022 846 S CA 1.373 59.579 58.200 0.010 0.000 0.983 846 S CB -0.219 62.975 63.200 -0.010 0.000 0.803 846 S HN 0.453 nan 8.310 nan 0.000 0.480 847 S N 0.151 115.823 115.700 -0.047 0.000 2.368 847 S HA -0.107 4.355 4.470 -0.014 0.000 0.225 847 S C 1.636 176.111 174.600 -0.208 0.000 1.030 847 S CA 1.081 59.189 58.200 -0.154 0.000 0.999 847 S CB -0.408 62.641 63.200 -0.253 0.000 0.844 847 S HN 0.593 nan 8.310 nan 0.000 0.459 848 Y N 1.245 121.538 120.300 -0.013 0.000 2.373 848 Y HA 0.193 4.736 4.550 -0.011 0.000 0.293 848 Y C 2.050 177.970 175.900 0.033 0.000 1.129 848 Y CA 0.673 58.775 58.100 0.003 0.000 1.226 848 Y CB -0.223 38.235 38.460 -0.002 0.000 1.000 848 Y HN 0.284 nan 8.280 nan 0.000 0.549 849 I N -0.473 120.204 120.570 0.179 0.000 2.286 849 I HA -0.270 3.892 4.170 -0.014 0.000 0.245 849 I C 2.232 178.420 176.117 0.118 0.000 1.104 849 I CA 1.195 62.613 61.300 0.196 0.000 1.397 849 I CB -0.318 37.829 38.000 0.245 0.000 1.072 849 I HN 0.129 nan 8.210 nan 0.000 0.417 850 R N 0.398 120.918 120.500 0.034 0.000 2.120 850 R HA -0.195 4.137 4.340 -0.014 0.000 0.234 850 R C 2.139 178.427 176.300 -0.020 0.000 1.123 850 R CA 1.219 57.305 56.100 -0.024 0.000 0.975 850 R CB -0.218 30.050 30.300 -0.054 0.000 0.866 850 R HN 0.240 nan 8.270 nan 0.000 0.446 851 E N 0.948 121.137 120.200 -0.018 0.000 2.107 851 E HA -0.130 4.212 4.350 -0.014 0.000 0.191 851 E C 1.712 178.335 176.600 0.039 0.000 0.982 851 E CA 0.511 56.903 56.400 -0.013 0.000 0.809 851 E CB -0.099 29.574 29.700 -0.045 0.000 0.756 851 E HN 0.087 nan 8.360 nan 0.000 0.459 852 L N 0.435 121.707 121.223 0.082 0.000 2.046 852 L HA -0.092 4.240 4.340 -0.014 0.000 0.208 852 L C 1.965 178.899 176.870 0.106 0.000 1.077 852 L CA 1.626 56.522 54.840 0.094 0.000 0.747 852 L CB -0.490 41.636 42.059 0.112 0.000 0.896 852 L HN 0.231 nan 8.230 nan 0.000 0.432 853 I N -0.531 120.097 120.570 0.097 0.000 2.208 853 I HA -0.338 3.823 4.170 -0.014 0.000 0.245 853 I C 2.419 178.546 176.117 0.016 0.000 1.097 853 I CA 1.482 62.803 61.300 0.035 0.000 1.363 853 I CB -0.400 37.542 38.000 -0.096 0.000 1.051 853 I HN 0.288 nan 8.210 nan 0.000 0.413 854 K N 0.772 121.177 120.400 0.007 0.000 2.057 854 K HA -0.096 4.216 4.320 -0.014 0.000 0.206 854 K C 2.306 178.916 176.600 0.017 0.000 1.050 854 K CA 1.369 57.657 56.287 0.002 0.000 0.935 854 K CB -0.249 32.246 32.500 -0.008 0.000 0.715 854 K HN 0.297 nan 8.250 nan 0.000 0.439 855 A N 1.675 124.512 122.820 0.028 0.000 1.902 855 A HA -0.161 4.151 4.320 -0.014 0.000 0.217 855 A C 2.124 179.731 177.584 0.038 0.000 1.181 855 A CA 1.334 53.390 52.037 0.032 0.000 0.623 855 A CB -0.620 18.400 19.000 0.033 0.000 0.818 855 A HN 0.176 nan 8.150 nan 0.000 0.443 856 I N -0.311 120.289 120.570 0.051 0.000 2.286 856 I HA -0.201 3.961 4.170 -0.014 0.000 0.248 856 I C 2.588 178.731 176.117 0.043 0.000 1.115 856 I CA 1.126 62.462 61.300 0.059 0.000 1.392 856 I CB -0.506 37.550 38.000 0.094 0.000 1.065 856 I HN 0.405 nan 8.210 nan 0.000 0.418 857 G N 0.664 109.483 108.800 0.031 0.000 2.509 857 G HA2 -0.133 3.818 3.960 -0.014 0.000 0.218 857 G HA3 -0.133 3.818 3.960 -0.014 0.000 0.218 857 G C 1.648 176.559 174.900 0.018 0.000 1.124 857 G CA 0.158 45.269 45.100 0.019 0.000 0.776 857 G HN 0.294 nan 8.290 nan 0.000 0.547 858 L N -0.495 120.741 121.223 0.022 0.000 2.275 858 L HA 0.030 4.362 4.340 -0.014 0.000 0.215 858 L C 3.203 180.087 176.870 0.023 0.000 1.119 858 L CA 1.418 56.271 54.840 0.021 0.000 0.790 858 L CB -0.187 41.887 42.059 0.024 0.000 0.919 858 L HN 0.410 nan 8.230 nan 0.000 0.443 859 R N -1.727 118.790 120.500 0.027 0.000 2.562 859 R HA 0.192 4.524 4.340 -0.014 0.000 0.191 859 R C 0.946 177.262 176.300 0.027 0.000 0.835 859 R CA -0.216 55.901 56.100 0.027 0.000 1.036 859 R CB -0.112 30.209 30.300 0.034 0.000 1.437 859 R HN 0.081 nan 8.270 nan 0.000 0.654 860 Q N 1.744 121.563 119.800 0.031 0.000 2.297 860 Q HA 0.444 4.776 4.340 -0.014 0.000 0.267 860 Q C -0.682 175.333 176.000 0.024 0.000 1.006 860 Q CA 0.448 56.270 55.803 0.032 0.000 0.896 860 Q CB 1.119 29.883 28.738 0.043 0.000 1.186 860 Q HN 0.557 nan 8.270 nan 0.000 0.392 861 K N 0.082 120.494 120.400 0.020 0.000 2.378 861 K HA 0.735 5.047 4.320 -0.014 0.000 0.252 861 K C -0.003 176.605 176.600 0.013 0.000 0.931 861 K CA -0.259 56.036 56.287 0.014 0.000 0.794 861 K CB 1.575 34.082 32.500 0.011 0.000 1.181 861 K HN 0.911 nan 8.250 nan 0.000 0.425 862 G N 0.385 109.192 108.800 0.010 0.000 3.367 862 G HA2 0.133 4.084 3.960 -0.014 0.000 0.686 862 G HA3 0.133 4.084 3.960 -0.014 0.000 0.686 862 G C 0.625 175.531 174.900 0.010 0.000 1.146 862 G CA 0.380 45.485 45.100 0.009 0.000 0.913 862 G HN 1.948 nan 8.290 nan 0.000 0.554 863 V N 1.399 121.317 119.914 0.006 0.000 2.380 863 V HA -0.208 3.904 4.120 -0.014 0.000 0.251 863 V C 2.541 178.642 176.094 0.012 0.000 1.063 863 V CA 2.761 65.064 62.300 0.005 0.000 1.055 863 V CB -0.990 30.833 31.823 -0.001 0.000 0.657 863 V HN 1.217 nan 8.190 nan 0.000 0.455 864 V N 1.857 121.778 119.914 0.013 0.000 2.270 864 V HA -0.190 3.922 4.120 -0.014 0.000 0.245 864 V C 3.111 179.222 176.094 0.028 0.000 1.043 864 V CA 2.475 64.785 62.300 0.016 0.000 1.014 864 V CB -0.888 30.939 31.823 0.008 0.000 0.645 864 V HN 0.842 nan 8.190 nan 0.000 0.447 865 S N 1.149 116.865 115.700 0.027 0.000 2.382 865 S HA -0.201 4.261 4.470 -0.014 0.000 0.228 865 S C 2.145 176.779 174.600 0.057 0.000 1.027 865 S CA 1.806 60.028 58.200 0.037 0.000 0.991 865 S CB -0.681 62.537 63.200 0.030 0.000 0.823 865 S HN 0.724 nan 8.310 nan 0.000 0.469 866 S N 1.005 116.736 115.700 0.052 0.000 2.406 866 S HA -0.021 4.441 4.470 -0.014 0.000 0.228 866 S C 2.027 176.686 174.600 0.100 0.000 1.020 866 S CA 1.148 59.388 58.200 0.066 0.000 0.965 866 S CB -0.911 62.312 63.200 0.039 0.000 0.798 866 S HN 0.565 nan 8.310 nan 0.000 0.488 867 S N 1.082 116.831 115.700 0.083 0.000 2.371 867 S HA -0.072 4.390 4.470 -0.014 0.000 0.224 867 S C 2.486 177.200 174.600 0.190 0.000 1.029 867 S CA 1.602 59.870 58.200 0.113 0.000 0.978 867 S CB -0.956 62.282 63.200 0.063 0.000 0.833 867 S HN 0.875 nan 8.310 nan 0.000 0.466 868 Q N 1.002 120.883 119.800 0.135 0.000 2.167 868 Q HA 0.072 4.404 4.340 -0.014 0.000 0.202 868 Q C 2.033 178.162 176.000 0.216 0.000 0.970 868 Q CA 1.814 57.704 55.803 0.145 0.000 0.855 868 Q CB -0.851 27.926 28.738 0.064 0.000 0.911 868 Q HN 0.645 nan 8.270 nan 0.000 0.438 869 R N -0.627 119.977 120.500 0.173 0.000 2.081 869 R HA -0.012 4.320 4.340 -0.014 0.000 0.235 869 R C 1.831 178.232 176.300 0.168 0.000 1.131 869 R CA 1.739 57.928 56.100 0.149 0.000 0.960 869 R CB -0.946 29.423 30.300 0.115 0.000 0.856 869 R HN 0.588 nan 8.270 nan 0.000 0.436 870 F N -0.010 119.983 119.950 0.071 0.000 2.171 870 F HA -0.189 4.330 4.527 -0.014 0.000 0.300 870 F C 1.900 177.737 175.800 0.062 0.000 1.090 870 F CA 1.700 59.717 58.000 0.029 0.000 1.293 870 F CB -0.639 38.374 39.000 0.023 0.000 1.013 870 F HN 0.188 nan 8.300 nan 0.000 0.486 871 Y N 1.117 121.480 120.300 0.105 0.000 2.145 871 Y HA -0.257 4.285 4.550 -0.013 0.000 0.286 871 Y C 2.480 178.399 175.900 0.032 0.000 1.145 871 Y CA 2.256 60.431 58.100 0.125 0.000 1.148 871 Y CB -0.745 37.827 38.460 0.187 0.000 0.981 871 Y HN 0.190 nan 8.280 nan 0.000 0.507 872 Q N 0.165 120.023 119.800 0.097 0.000 2.030 872 Q HA -0.204 4.127 4.340 -0.014 0.000 0.204 872 Q C 2.351 178.270 176.000 -0.135 0.000 0.986 872 Q CA 2.235 58.028 55.803 -0.016 0.000 0.843 872 Q CB -0.364 28.432 28.738 0.097 0.000 0.904 872 Q HN 0.527 nan 8.270 nan 0.000 0.420 873 L N 0.467 121.611 121.223 -0.133 0.000 2.083 873 L HA -0.168 4.163 4.340 -0.014 0.000 0.209 873 L C 2.675 179.364 176.870 -0.303 0.000 1.083 873 L CA 1.584 56.328 54.840 -0.160 0.000 0.752 873 L CB -0.959 41.012 42.059 -0.146 0.000 0.899 873 L HN 0.446 nan 8.230 nan 0.000 0.433 874 T N -3.228 111.019 114.554 -0.510 0.000 2.985 874 T HA -0.135 4.207 4.350 -0.014 0.000 0.266 874 T C 1.818 176.410 174.700 -0.179 0.000 1.076 874 T CA 0.749 62.447 62.100 -0.669 0.000 1.135 874 T CB -0.034 68.163 68.868 -1.118 0.000 0.890 874 T HN -0.000 nan 8.240 nan 0.000 0.480 875 K N 1.256 121.537 120.400 -0.198 0.000 2.167 875 K HA 0.258 4.569 4.320 -0.014 0.000 0.203 875 K C 2.075 178.594 176.600 -0.136 0.000 1.052 875 K CA 0.638 56.760 56.287 -0.275 0.000 0.956 875 K CB -0.858 31.216 32.500 -0.709 0.000 0.735 875 K HN 0.451 nan 8.250 nan 0.000 0.451 876 L N 0.165 121.320 121.223 -0.113 0.000 2.017 876 L HA -0.112 4.220 4.340 -0.014 0.000 0.208 876 L C 1.941 178.796 176.870 -0.025 0.000 1.073 876 L CA 1.267 56.087 54.840 -0.032 0.000 0.745 876 L CB -0.188 41.898 42.059 0.044 0.000 0.894 876 L HN 0.194 nan 8.230 nan 0.000 0.432 877 L N -0.358 120.832 121.223 -0.055 0.000 2.046 877 L HA -0.247 4.085 4.340 -0.014 0.000 0.208 877 L C 2.251 179.082 176.870 -0.066 0.000 1.077 877 L CA 1.281 56.073 54.840 -0.080 0.000 0.747 877 L CB -0.802 41.228 42.059 -0.049 0.000 0.896 877 L HN 0.311 nan 8.230 nan 0.000 0.432 878 D N -0.026 120.414 120.400 0.067 0.000 2.123 878 D HA -0.166 4.466 4.640 -0.014 0.000 0.196 878 D C 1.952 178.283 176.300 0.051 0.000 0.992 878 D CA 1.038 55.108 54.000 0.116 0.000 0.833 878 D CB -0.324 40.589 40.800 0.189 0.000 0.954 878 D HN 0.257 nan 8.370 nan 0.000 0.455 879 N N 0.398 119.099 118.700 0.001 0.000 2.244 879 N HA -0.065 4.667 4.740 -0.014 0.000 0.183 879 N C 2.011 177.507 175.510 -0.024 0.000 1.016 879 N CA 0.159 53.206 53.050 -0.005 0.000 0.866 879 N CB -0.304 38.169 38.487 -0.025 0.000 0.980 879 N HN 0.263 nan 8.380 nan 0.000 0.430 880 L N 0.584 121.759 121.223 -0.080 0.000 2.127 880 L HA -0.218 4.114 4.340 -0.014 0.000 0.211 880 L C 2.196 179.005 176.870 -0.102 0.000 1.089 880 L CA 1.093 55.867 54.840 -0.111 0.000 0.757 880 L CB -0.473 41.482 42.059 -0.174 0.000 0.899 880 L HN 0.307 nan 8.230 nan 0.000 0.434 881 H N -0.030 119.012 119.070 -0.046 0.000 2.319 881 H HA -0.216 4.330 4.556 -0.016 0.000 0.297 881 H C 2.211 177.505 175.328 -0.057 0.000 1.097 881 H CA 1.938 57.954 56.048 -0.054 0.000 1.285 881 H CB -0.622 29.119 29.762 -0.036 0.000 1.368 881 H HN 0.568 nan 8.280 nan 0.000 0.495 882 D N 1.259 121.712 120.400 0.089 0.000 2.097 882 D HA -0.078 4.554 4.640 -0.014 0.000 0.195 882 D C 2.413 178.712 176.300 -0.003 0.000 0.989 882 D CA 1.156 55.176 54.000 0.033 0.000 0.827 882 D CB -0.635 40.178 40.800 0.022 0.000 0.966 882 D HN 0.305 nan 8.370 nan 0.000 0.456 883 L N -0.006 121.203 121.223 -0.024 0.000 2.046 883 L HA -0.097 4.235 4.340 -0.014 0.000 0.208 883 L C 2.738 179.558 176.870 -0.084 0.000 1.077 883 L CA 1.067 55.879 54.840 -0.046 0.000 0.747 883 L CB -0.074 41.956 42.059 -0.050 0.000 0.896 883 L HN 0.236 nan 8.230 nan 0.000 0.432 884 V N 0.137 119.975 119.914 -0.127 0.000 2.490 884 V HA -0.306 3.806 4.120 -0.014 0.000 0.250 884 V C 2.526 178.435 176.094 -0.308 0.000 1.061 884 V CA 2.024 64.159 62.300 -0.275 0.000 1.064 884 V CB -0.616 31.009 31.823 -0.329 0.000 0.670 884 V HN 0.488 nan 8.190 nan 0.000 0.461 885 K N -0.167 120.164 120.400 -0.114 0.000 2.097 885 K HA -0.236 4.076 4.320 -0.014 0.000 0.206 885 K C 2.197 178.812 176.600 0.025 0.000 1.049 885 K CA 1.626 57.912 56.287 -0.002 0.000 0.933 885 K CB -0.087 32.433 32.500 0.033 0.000 0.717 885 K HN 0.536 nan 8.250 nan 0.000 0.442 886 Q N 0.242 120.042 119.800 0.001 0.000 2.119 886 Q HA -0.094 4.238 4.340 -0.014 0.000 0.201 886 Q C 2.148 178.186 176.000 0.063 0.000 0.972 886 Q CA 1.224 57.050 55.803 0.038 0.000 0.847 886 Q CB 0.020 28.770 28.738 0.019 0.000 0.903 886 Q HN 0.353 nan 8.270 nan 0.000 0.433 887 L N -0.710 120.506 121.223 -0.012 0.000 2.093 887 L HA -0.173 4.159 4.340 -0.014 0.000 0.208 887 L C 2.099 179.031 176.870 0.102 0.000 1.085 887 L CA 1.216 56.058 54.840 0.003 0.000 0.755 887 L CB -0.547 41.441 42.059 -0.119 0.000 0.904 887 L HN 0.359 nan 8.230 nan 0.000 0.435 888 H N -0.681 118.396 119.070 0.010 0.000 2.353 888 H HA -0.205 4.344 4.556 -0.012 0.000 0.300 888 H C 2.172 177.541 175.328 0.068 0.000 1.090 888 H CA 1.162 57.217 56.048 0.012 0.000 1.327 888 H CB 0.239 29.988 29.762 -0.021 0.000 1.383 888 H HN 0.129 nan 8.280 nan 0.000 0.508 889 L N 0.142 121.489 121.223 0.207 0.000 2.027 889 L HA -0.198 4.133 4.340 -0.014 0.000 0.206 889 L C 2.159 179.123 176.870 0.157 0.000 1.074 889 L CA 1.516 56.444 54.840 0.147 0.000 0.745 889 L CB -0.756 41.374 42.059 0.119 0.000 0.898 889 L HN 0.227 nan 8.230 nan 0.000 0.433 890 Y N -0.822 119.531 120.300 0.088 0.000 2.224 890 Y HA -0.328 4.213 4.550 -0.015 0.000 0.289 890 Y C 2.812 178.790 175.900 0.129 0.000 1.146 890 Y CA 1.975 60.127 58.100 0.087 0.000 1.182 890 Y CB -0.616 37.879 38.460 0.058 0.000 0.983 890 Y HN 0.491 nan 8.280 nan 0.000 0.524 891 C N -0.314 119.175 119.300 0.316 0.000 2.436 891 C HA -0.167 4.285 4.460 -0.014 0.000 0.277 891 C C 2.666 177.796 174.990 0.234 0.000 1.241 891 C CA 1.303 60.525 59.018 0.340 0.000 1.721 891 C CB -1.601 26.358 27.740 0.364 0.000 2.043 891 C HN 0.688 nan 8.230 nan 0.000 0.472 892 L N 2.167 123.479 121.223 0.148 0.000 2.046 892 L HA -0.079 4.252 4.340 -0.014 0.000 0.208 892 L C 2.261 179.179 176.870 0.081 0.000 1.077 892 L CA 2.085 56.981 54.840 0.093 0.000 0.747 892 L CB -1.238 40.855 42.059 0.056 0.000 0.896 892 L HN 0.413 nan 8.230 nan 0.000 0.432 893 N N -0.998 117.715 118.700 0.023 0.000 2.084 893 N HA -0.158 4.573 4.740 -0.014 0.000 0.190 893 N C 1.704 177.186 175.510 -0.047 0.000 1.030 893 N CA 1.991 55.022 53.050 -0.033 0.000 0.849 893 N CB -0.540 37.893 38.487 -0.089 0.000 1.012 893 N HN 0.398 nan 8.380 nan 0.000 0.423 894 T N 0.897 115.411 114.554 -0.066 0.000 2.788 894 T HA -0.100 4.242 4.350 -0.014 0.000 0.268 894 T C 1.644 176.432 174.700 0.147 0.000 1.044 894 T CA 0.607 62.728 62.100 0.036 0.000 1.139 894 T CB -0.366 68.564 68.868 0.104 0.000 0.867 894 T HN 0.172 nan 8.240 nan 0.000 0.454 895 F N 1.679 121.522 119.950 -0.177 0.000 2.075 895 F HA -0.023 4.498 4.527 -0.009 0.000 0.297 895 F C 1.976 177.582 175.800 -0.324 0.000 1.113 895 F CA 0.883 58.471 58.000 -0.688 0.000 1.218 895 F CB -0.514 38.053 39.000 -0.722 0.000 0.984 895 F HN 0.071 nan 8.300 nan 0.000 0.472 896 I N 0.047 120.541 120.570 -0.127 0.000 2.208 896 I HA -0.327 3.835 4.170 -0.014 0.000 0.245 896 I C 1.550 177.567 176.117 -0.166 0.000 1.097 896 I CA 1.643 62.853 61.300 -0.149 0.000 1.363 896 I CB -0.503 37.477 38.000 -0.034 0.000 1.051 896 I HN 0.279 nan 8.210 nan 0.000 0.413 897 Q N -0.033 119.703 119.800 -0.106 0.000 2.222 897 Q HA 0.055 4.387 4.340 -0.014 0.000 0.206 897 Q C 1.904 177.876 176.000 -0.046 0.000 0.877 897 Q CA 0.425 56.186 55.803 -0.069 0.000 0.958 897 Q CB 0.264 28.980 28.738 -0.037 0.000 1.075 897 Q HN 0.526 nan 8.270 nan 0.000 0.483 898 S N 1.093 116.745 115.700 -0.081 0.000 2.372 898 S HA -0.290 4.172 4.470 -0.014 0.000 0.227 898 S C 1.852 176.458 174.600 0.011 0.000 1.044 898 S CA 1.119 59.334 58.200 0.026 0.000 1.050 898 S CB -0.200 62.985 63.200 -0.024 0.000 0.901 898 S HN 0.400 nan 8.310 nan 0.000 0.447 899 R N 1.691 122.164 120.500 -0.045 0.000 2.073 899 R HA 0.098 4.430 4.340 -0.014 0.000 0.234 899 R C 2.882 179.175 176.300 -0.011 0.000 1.134 899 R CA 1.280 57.363 56.100 -0.028 0.000 0.952 899 R CB -0.889 29.383 30.300 -0.048 0.000 0.850 899 R HN 0.569 nan 8.270 nan 0.000 0.433 900 A N 1.409 124.220 122.820 -0.015 0.000 1.877 900 A HA -0.123 4.188 4.320 -0.014 0.000 0.216 900 A C 2.090 179.680 177.584 0.009 0.000 1.186 900 A CA 1.286 53.320 52.037 -0.005 0.000 0.620 900 A CB -0.581 18.413 19.000 -0.009 0.000 0.822 900 A HN 0.203 nan 8.150 nan 0.000 0.443 901 L N -0.506 120.728 121.223 0.018 0.000 2.552 901 L HA 0.036 4.368 4.340 -0.014 0.000 0.227 901 L C 0.582 177.474 176.870 0.037 0.000 1.146 901 L CA 0.476 55.335 54.840 0.033 0.000 0.858 901 L CB -0.433 41.652 42.059 0.043 0.000 0.969 901 L HN 0.312 nan 8.230 nan 0.000 0.451 902 S N -0.260 115.459 115.700 0.032 0.000 3.682 902 S HA -0.111 4.350 4.470 -0.014 0.000 0.354 902 S C -0.005 174.615 174.600 0.033 0.000 1.034 902 S CA 0.157 58.374 58.200 0.029 0.000 1.084 902 S CB -1.500 61.714 63.200 0.023 0.000 0.903 902 S HN 0.190 nan 8.310 nan 0.000 0.470 903 V N 1.553 121.501 119.914 0.055 0.000 2.326 903 V HA 0.338 4.449 4.120 -0.014 0.000 0.281 903 V C 0.403 176.538 176.094 0.067 0.000 1.015 903 V CA -0.558 61.760 62.300 0.030 0.000 0.823 903 V CB 1.587 33.440 31.823 0.050 0.000 1.009 903 V HN 0.514 nan 8.190 nan 0.000 0.436 904 E N 3.955 124.154 120.200 -0.001 0.000 2.313 904 E HA 0.377 4.719 4.350 -0.014 0.000 0.276 904 E C -1.500 175.088 176.600 -0.020 0.000 1.031 904 E CA -0.424 56.010 56.400 0.056 0.000 0.857 904 E CB 0.748 30.465 29.700 0.028 0.000 1.040 904 E HN 0.489 nan 8.360 nan 0.000 0.408 905 F N 5.454 125.450 119.950 0.078 0.000 2.403 905 F HA 0.343 4.860 4.527 -0.017 0.000 0.355 905 F C -1.922 173.939 175.800 0.100 0.000 1.119 905 F CA -2.105 55.977 58.000 0.136 0.000 1.007 905 F CB 1.378 40.559 39.000 0.302 0.000 1.194 905 F HN 0.401 nan 8.300 nan 0.000 0.443 906 P HA -0.030 nan 4.420 nan 0.000 0.271 906 P C 0.996 178.364 177.300 0.115 0.000 1.233 906 P CA 0.022 63.188 63.100 0.110 0.000 0.795 906 P CB 0.784 32.519 31.700 0.059 0.000 0.936 907 E N 0.488 120.731 120.200 0.070 0.000 2.013 907 E HA -0.243 4.098 4.350 -0.014 0.000 0.202 907 E C 1.556 178.166 176.600 0.016 0.000 1.018 907 E CA 1.786 58.216 56.400 0.050 0.000 0.834 907 E CB -0.332 29.387 29.700 0.033 0.000 0.770 907 E HN 0.189 nan 8.360 nan 0.000 0.459 908 M N 0.071 119.665 119.600 -0.010 0.000 2.202 908 M HA -0.148 4.323 4.480 -0.014 0.000 0.262 908 M C 2.349 178.568 176.300 -0.135 0.000 1.063 908 M CA 1.392 56.657 55.300 -0.059 0.000 1.097 908 M CB -1.037 31.535 32.600 -0.048 0.000 1.382 908 M HN 0.378 nan 8.290 nan 0.000 0.413 909 M N -0.167 119.367 119.600 -0.110 0.000 2.067 909 M HA -0.181 4.291 4.480 -0.014 0.000 0.260 909 M C 2.136 178.327 176.300 -0.182 0.000 1.069 909 M CA 1.653 56.838 55.300 -0.192 0.000 1.117 909 M CB -0.174 32.426 32.600 -0.001 0.000 1.334 909 M HN 0.237 nan 8.290 nan 0.000 0.407 910 S N 0.122 115.819 115.700 -0.006 0.000 2.399 910 S HA -0.190 4.272 4.470 -0.014 0.000 0.231 910 S C 1.595 176.116 174.600 -0.132 0.000 1.022 910 S CA 1.482 59.677 58.200 -0.009 0.000 0.983 910 S CB -0.384 62.958 63.200 0.236 0.000 0.803 910 S HN 0.534 nan 8.310 nan 0.000 0.480 911 E N 1.256 121.393 120.200 -0.104 0.000 2.051 911 E HA -0.156 4.186 4.350 -0.014 0.000 0.192 911 E C 2.138 178.642 176.600 -0.160 0.000 0.991 911 E CA 1.738 58.076 56.400 -0.103 0.000 0.799 911 E CB -0.126 29.528 29.700 -0.077 0.000 0.748 911 E HN 0.485 nan 8.360 nan 0.000 0.449 912 V N -0.867 118.890 119.914 -0.263 0.000 2.453 912 V HA -0.152 3.960 4.120 -0.014 0.000 0.247 912 V C 2.332 178.301 176.094 -0.209 0.000 1.048 912 V CA 1.256 63.381 62.300 -0.291 0.000 1.049 912 V CB -0.591 30.855 31.823 -0.630 0.000 0.672 912 V HN 0.221 nan 8.190 nan 0.000 0.457 913 I N 1.359 121.743 120.570 -0.309 0.000 2.142 913 I HA -0.154 4.008 4.170 -0.014 0.000 0.240 913 I C 2.947 178.887 176.117 -0.295 0.000 1.078 913 I CA 1.832 62.952 61.300 -0.299 0.000 1.343 913 I CB -0.616 36.968 38.000 -0.694 0.000 1.046 913 I HN 0.383 nan 8.210 nan 0.000 0.405 914 A N 0.446 123.082 122.820 -0.307 0.000 2.015 914 A HA -0.059 4.252 4.320 -0.014 0.000 0.219 914 A C 2.471 180.013 177.584 -0.070 0.000 1.163 914 A CA 1.557 53.506 52.037 -0.146 0.000 0.646 914 A CB -0.639 18.329 19.000 -0.055 0.000 0.806 914 A HN 0.441 nan 8.150 nan 0.000 0.448 915 A N -1.596 121.184 122.820 -0.067 0.000 1.898 915 A HA -0.070 4.241 4.320 -0.014 0.000 0.216 915 A C 2.016 179.611 177.584 0.018 0.000 1.181 915 A CA 1.661 53.685 52.037 -0.023 0.000 0.620 915 A CB -0.119 18.863 19.000 -0.029 0.000 0.819 915 A HN 0.465 nan 8.150 nan 0.000 0.442 916 Q N -1.871 117.952 119.800 0.039 0.000 2.123 916 Q HA 0.312 4.644 4.340 -0.014 0.000 0.244 916 Q C 1.792 177.804 176.000 0.020 0.000 0.769 916 Q CA -0.142 55.718 55.803 0.094 0.000 0.938 916 Q CB -0.066 28.825 28.738 0.256 0.000 1.170 916 Q HN 0.540 nan 8.270 nan 0.000 0.469 917 L N 1.546 122.754 121.223 -0.024 0.000 1.990 917 L HA -0.189 4.143 4.340 -0.014 0.000 0.213 917 L C -0.638 176.170 176.870 -0.103 0.000 1.072 917 L CA 2.137 56.909 54.840 -0.114 0.000 0.755 917 L CB -1.258 40.743 42.059 -0.097 0.000 0.889 917 L HN 0.131 nan 8.230 nan 0.000 0.432 918 P HA -0.195 nan 4.420 nan 0.000 0.216 918 P C 1.387 178.662 177.300 -0.040 0.000 1.153 918 P CA 1.335 64.413 63.100 -0.037 0.000 0.848 918 P CB -0.013 31.676 31.700 -0.018 0.000 0.787 919 K N -0.105 120.275 120.400 -0.034 0.000 2.057 919 K HA -0.132 4.180 4.320 -0.014 0.000 0.207 919 K C 1.993 178.548 176.600 -0.076 0.000 1.049 919 K CA 1.358 57.624 56.287 -0.035 0.000 0.931 919 K CB -0.568 31.932 32.500 -0.001 0.000 0.714 919 K HN 0.040 nan 8.250 nan 0.000 0.440 920 I N 1.059 121.562 120.570 -0.111 0.000 2.179 920 I HA -0.294 3.867 4.170 -0.014 0.000 0.242 920 I C 2.277 178.328 176.117 -0.109 0.000 1.088 920 I CA 1.039 62.237 61.300 -0.170 0.000 1.357 920 I CB -0.185 37.670 38.000 -0.242 0.000 1.051 920 I HN 0.202 nan 8.210 nan 0.000 0.409 921 L N 0.533 121.703 121.223 -0.088 0.000 2.079 921 L HA -0.197 4.135 4.340 -0.014 0.000 0.210 921 L C 2.525 179.379 176.870 -0.027 0.000 1.081 921 L CA 1.267 56.089 54.840 -0.030 0.000 0.752 921 L CB -0.533 41.517 42.059 -0.016 0.000 0.896 921 L HN 0.256 nan 8.230 nan 0.000 0.433 922 A N -0.483 122.315 122.820 -0.038 0.000 2.235 922 A HA 0.186 4.498 4.320 -0.014 0.000 0.208 922 A C 1.655 179.213 177.584 -0.044 0.000 1.172 922 A CA 0.727 52.745 52.037 -0.032 0.000 0.786 922 A CB -0.667 18.316 19.000 -0.028 0.000 0.804 922 A HN 0.551 nan 8.150 nan 0.000 0.479 923 G N -1.336 107.427 108.800 -0.062 0.000 2.198 923 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.260 923 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.260 923 G C 0.310 175.159 174.900 -0.085 0.000 1.025 923 G CA 0.528 45.580 45.100 -0.080 0.000 0.769 923 G HN 0.277 nan 8.290 nan 0.000 0.507 924 M N 0.428 119.978 119.600 -0.084 0.000 3.057 924 M HA 0.413 4.885 4.480 -0.014 0.000 0.246 924 M C 0.739 176.984 176.300 -0.091 0.000 1.289 924 M CA -0.165 55.093 55.300 -0.069 0.000 1.161 924 M CB -0.881 31.693 32.600 -0.043 0.000 1.302 924 M HN 0.775 nan 8.290 nan 0.000 0.483 925 V N -2.290 117.538 119.914 -0.143 0.000 3.202 925 V HA 0.625 4.737 4.120 -0.014 0.000 0.306 925 V C -0.820 175.173 176.094 -0.169 0.000 1.283 925 V CA -1.293 60.889 62.300 -0.197 0.000 1.065 925 V CB 2.901 34.441 31.823 -0.471 0.000 1.079 925 V HN 0.292 nan 8.190 nan 0.000 0.448 926 K N 1.994 122.304 120.400 -0.150 0.000 2.414 926 K HA 0.577 4.889 4.320 -0.014 0.000 0.251 926 K C -2.814 173.698 176.600 -0.146 0.000 1.037 926 K CA -1.882 54.330 56.287 -0.124 0.000 0.980 926 K CB 1.456 33.912 32.500 -0.074 0.000 1.280 926 K HN 0.574 nan 8.250 nan 0.000 0.451 927 P HA 0.049 nan 4.420 nan 0.000 0.271 927 P C -0.776 176.415 177.300 -0.183 0.000 1.220 927 P CA -0.072 62.828 63.100 -0.333 0.000 0.768 927 P CB 0.635 31.900 31.700 -0.724 0.000 0.848 928 L N 3.938 125.138 121.223 -0.037 0.000 2.350 928 L HA 0.438 4.770 4.340 -0.014 0.000 0.275 928 L C 0.204 177.022 176.870 -0.086 0.000 1.099 928 L CA -0.479 54.322 54.840 -0.064 0.000 0.808 928 L CB 0.359 42.381 42.059 -0.061 0.000 1.149 928 L HN 0.202 nan 8.230 nan 0.000 0.442 929 L N 1.848 122.968 121.223 -0.172 0.000 2.381 929 L HA 0.356 4.688 4.340 -0.014 0.000 0.268 929 L C -0.030 176.672 176.870 -0.281 0.000 0.997 929 L CA -0.409 54.346 54.840 -0.142 0.000 0.818 929 L CB 2.277 44.334 42.059 -0.004 0.000 1.310 929 L HN 0.484 nan 8.230 nan 0.000 0.416 930 F N -0.530 119.400 119.950 -0.034 0.000 2.569 930 F HA 0.114 4.633 4.527 -0.014 0.000 0.295 930 F C 1.009 176.598 175.800 -0.351 0.000 1.115 930 F CA 0.193 58.075 58.000 -0.196 0.000 1.450 930 F CB 0.250 39.053 39.000 -0.328 0.000 1.107 930 F HN 0.383 nan 8.300 nan 0.000 0.563 931 H N 0.113 119.267 119.070 0.139 0.000 2.495 931 H HA 0.526 5.073 4.556 -0.014 0.000 0.348 931 H C 0.213 175.583 175.328 0.070 0.000 1.113 931 H CA -0.583 55.526 56.048 0.101 0.000 1.195 931 H CB 1.181 30.978 29.762 0.060 0.000 1.521 931 H HN -0.023 nan 8.280 nan 0.000 0.509 932 K N 0.000 120.508 120.400 0.180 0.000 2.780 932 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 932 K CA 0.000 56.354 56.287 0.112 0.000 0.838 932 K CB 0.000 32.552 32.500 0.087 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543