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 3cqg_1_A DATA FIRST_RESID 666 DATA SEQUENCE EEDRLKIDVI DWLVFDPAQR AEALKQGNAI MRKFLASKKH EAAKEVFVKI DATA SEQUENCE PQDSIAEIYN QCEEXXXXXX LPAEDDNAIR EHLCIRAYLE AHETFNEWFK DATA SEQUENCE HMNSVPXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSWKGH LDALTADVKE DATA SEQUENCE KMYNVLLFVD GGWMVDVRED AKEDHERTHQ MVLLRKLCLP MLCFLLHTIL DATA SEQUENCE HSTGQYQECL QLADMVSSER HKLYLVFSKE ELRKLLQKLR ESSLMLLDQG DATA SEQUENCE LDPLGYEIQ 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 666 E HA 0.000 nan 4.350 nan 0.000 0.291 666 E C 0.000 176.613 176.600 0.021 0.000 1.382 666 E CA 0.000 56.416 56.400 0.026 0.000 0.976 666 E CB 0.000 29.711 29.700 0.018 0.000 0.812 667 E N 0.788 120.998 120.200 0.017 0.000 2.204 667 E HA 0.043 4.395 4.350 0.003 0.000 0.194 667 E C 1.948 178.556 176.600 0.013 0.000 0.989 667 E CA 2.703 59.109 56.400 0.009 0.000 0.824 667 E CB -1.404 28.298 29.700 0.004 0.000 0.756 667 E HN 0.962 nan 8.360 nan 0.000 0.477 668 D N -0.322 120.095 120.400 0.029 0.000 2.162 668 D HA 0.059 4.701 4.640 0.003 0.000 0.205 668 D C 2.431 178.766 176.300 0.059 0.000 0.964 668 D CA 2.271 56.293 54.000 0.036 0.000 0.847 668 D CB -0.858 39.986 40.800 0.074 0.000 0.988 668 D HN 0.630 nan 8.370 nan 0.000 0.480 669 R N 0.177 120.721 120.500 0.073 0.000 2.139 669 R HA 0.094 4.436 4.340 0.003 0.000 0.243 669 R C 2.404 178.736 176.300 0.053 0.000 1.145 669 R CA 1.476 57.622 56.100 0.078 0.000 0.976 669 R CB -1.575 28.762 30.300 0.061 0.000 0.866 669 R HN 0.632 nan 8.270 nan 0.000 0.449 670 L N 0.151 121.393 121.223 0.030 0.000 1.976 670 L HA -0.229 4.113 4.340 0.003 0.000 0.209 670 L C 2.544 179.424 176.870 0.017 0.000 1.071 670 L CA 2.269 57.117 54.840 0.013 0.000 0.746 670 L CB -0.293 41.765 42.059 -0.003 0.000 0.890 670 L HN 0.387 nan 8.230 nan 0.000 0.432 671 K N 0.023 120.431 120.400 0.012 0.000 2.034 671 K HA -0.272 4.050 4.320 0.003 0.000 0.214 671 K C 2.071 178.690 176.600 0.031 0.000 1.051 671 K CA 2.369 58.661 56.287 0.010 0.000 0.931 671 K CB -0.606 31.883 32.500 -0.018 0.000 0.715 671 K HN 0.551 nan 8.250 nan 0.000 0.446 672 I N 0.575 121.173 120.570 0.047 0.000 2.394 672 I HA -0.231 3.941 4.170 0.003 0.000 0.251 672 I C 1.018 177.188 176.117 0.088 0.000 1.136 672 I CA 1.728 63.077 61.300 0.081 0.000 1.425 672 I CB -0.070 38.016 38.000 0.143 0.000 1.079 672 I HN 0.025 nan 8.210 nan 0.000 0.425 673 D N 0.777 121.222 120.400 0.074 0.000 2.178 673 D HA -0.148 4.493 4.640 0.003 0.000 0.201 673 D C 2.278 178.625 176.300 0.079 0.000 0.980 673 D CA 1.194 55.234 54.000 0.068 0.000 0.842 673 D CB -0.127 40.699 40.800 0.042 0.000 0.948 673 D HN 0.289 nan 8.370 nan 0.000 0.472 674 V N 0.914 120.872 119.914 0.075 0.000 2.548 674 V HA -0.148 3.974 4.120 0.003 0.000 0.249 674 V C 2.124 178.320 176.094 0.170 0.000 1.055 674 V CA 0.602 62.969 62.300 0.113 0.000 1.065 674 V CB -0.187 31.683 31.823 0.079 0.000 0.681 674 V HN 0.232 nan 8.190 nan 0.000 0.462 675 I N 0.430 121.071 120.570 0.118 0.000 2.399 675 I HA -0.240 3.932 4.170 0.003 0.000 0.254 675 I C 2.120 178.310 176.117 0.122 0.000 1.146 675 I CA 1.585 62.947 61.300 0.103 0.000 1.412 675 I CB -1.133 36.913 38.000 0.076 0.000 1.076 675 I HN 0.398 nan 8.210 nan 0.000 0.432 676 D N -0.993 119.498 120.400 0.151 0.000 2.224 676 D HA -0.202 4.440 4.640 0.003 0.000 0.205 676 D C 1.992 178.436 176.300 0.240 0.000 0.965 676 D CA 0.806 54.907 54.000 0.168 0.000 0.852 676 D CB -0.064 40.831 40.800 0.157 0.000 0.947 676 D HN 0.481 nan 8.370 nan 0.000 0.494 677 W N 1.289 122.617 121.300 0.047 0.000 2.494 677 W HA 0.086 4.748 4.660 0.003 0.000 0.286 677 W C 1.886 178.446 176.519 0.068 0.000 1.218 677 W CA 0.408 57.763 57.345 0.016 0.000 1.313 677 W CB -0.304 29.118 29.460 -0.065 0.000 1.105 677 W HN -0.175 nan 8.180 nan 0.000 0.561 678 L N 0.148 121.431 121.223 0.100 0.000 2.275 678 L HA -0.165 4.177 4.340 0.003 0.000 0.215 678 L C 1.804 178.615 176.870 -0.098 0.000 1.119 678 L CA 0.575 55.373 54.840 -0.070 0.000 0.790 678 L CB -0.646 41.440 42.059 0.044 0.000 0.919 678 L HN -0.176 nan 8.230 nan 0.000 0.443 679 V N -1.585 118.316 119.914 -0.021 0.000 3.541 679 V HA -0.112 4.009 4.120 0.003 0.000 0.267 679 V C 1.841 177.917 176.094 -0.031 0.000 1.213 679 V CA 0.603 62.885 62.300 -0.031 0.000 1.149 679 V CB -0.287 31.535 31.823 -0.001 0.000 0.822 679 V HN 0.272 nan 8.190 nan 0.000 0.462 680 F N 1.194 121.015 119.950 -0.214 0.000 2.060 680 F HA -0.013 4.516 4.527 0.003 0.000 0.295 680 F C 1.321 176.985 175.800 -0.226 0.000 1.120 680 F CA 1.489 59.357 58.000 -0.220 0.000 1.205 680 F CB 0.217 39.017 39.000 -0.334 0.000 0.986 680 F HN 0.147 nan 8.300 nan 0.000 0.470 681 D N 1.147 121.505 120.400 -0.070 0.000 2.339 681 D HA 0.124 4.766 4.640 0.003 0.000 0.241 681 D C -1.725 174.497 176.300 -0.130 0.000 1.183 681 D CA -2.497 51.435 54.000 -0.114 0.000 0.859 681 D CB 1.168 41.863 40.800 -0.175 0.000 1.067 681 D HN 0.038 nan 8.370 nan 0.000 0.484 682 P HA -0.106 nan 4.420 nan 0.000 0.225 682 P C 0.819 178.064 177.300 -0.092 0.000 1.148 682 P CA 0.532 63.569 63.100 -0.105 0.000 0.779 682 P CB 0.263 31.907 31.700 -0.094 0.000 0.780 683 A N -0.655 122.113 122.820 -0.086 0.000 2.119 683 A HA 0.088 4.410 4.320 0.003 0.000 0.216 683 A C 1.916 179.453 177.584 -0.078 0.000 1.152 683 A CA 1.308 53.302 52.037 -0.071 0.000 0.708 683 A CB -1.035 17.930 19.000 -0.057 0.000 0.805 683 A HN 0.315 nan 8.150 nan 0.000 0.460 684 Q N -0.271 119.469 119.800 -0.101 0.000 2.647 684 Q HA 0.522 4.864 4.340 0.003 0.000 0.400 684 Q C 0.938 176.874 176.000 -0.108 0.000 0.959 684 Q CA -0.158 55.584 55.803 -0.102 0.000 1.079 684 Q CB -0.214 28.447 28.738 -0.129 0.000 1.351 684 Q HN 0.424 nan 8.270 nan 0.000 0.411 685 R N -0.078 120.359 120.500 -0.105 0.000 2.156 685 R HA 0.335 4.677 4.340 0.003 0.000 0.207 685 R C 2.136 178.360 176.300 -0.127 0.000 1.040 685 R CA 1.568 57.597 56.100 -0.118 0.000 1.013 685 R CB -0.317 29.911 30.300 -0.120 0.000 0.931 685 R HN 0.572 nan 8.270 nan 0.000 0.465 686 A N 0.459 123.210 122.820 -0.116 0.000 1.902 686 A HA -0.141 4.181 4.320 0.003 0.000 0.217 686 A C 1.997 179.525 177.584 -0.094 0.000 1.181 686 A CA 1.744 53.712 52.037 -0.115 0.000 0.623 686 A CB -0.516 18.425 19.000 -0.099 0.000 0.818 686 A HN 0.350 nan 8.150 nan 0.000 0.443 687 E N 0.279 120.433 120.200 -0.075 0.000 2.077 687 E HA -0.071 4.281 4.350 0.003 0.000 0.193 687 E C 2.094 178.662 176.600 -0.052 0.000 0.989 687 E CA 1.490 57.858 56.400 -0.053 0.000 0.800 687 E CB -0.528 29.150 29.700 -0.036 0.000 0.746 687 E HN 0.472 nan 8.360 nan 0.000 0.452 688 A N 0.418 123.196 122.820 -0.069 0.000 1.865 688 A HA -0.196 4.126 4.320 0.003 0.000 0.217 688 A C 2.283 179.816 177.584 -0.086 0.000 1.191 688 A CA 1.689 53.685 52.037 -0.067 0.000 0.623 688 A CB -1.018 17.929 19.000 -0.088 0.000 0.826 688 A HN 0.357 nan 8.150 nan 0.000 0.444 689 L N -0.173 120.972 121.223 -0.131 0.000 1.990 689 L HA -0.231 4.111 4.340 0.003 0.000 0.213 689 L C 2.491 179.309 176.870 -0.088 0.000 1.072 689 L CA 2.449 57.189 54.840 -0.167 0.000 0.755 689 L CB -0.373 41.555 42.059 -0.219 0.000 0.889 689 L HN 0.391 nan 8.230 nan 0.000 0.432 690 K N -1.140 119.217 120.400 -0.072 0.000 2.002 690 K HA -0.196 4.126 4.320 0.003 0.000 0.209 690 K C 2.023 178.601 176.600 -0.037 0.000 1.048 690 K CA 1.754 58.012 56.287 -0.049 0.000 0.930 690 K CB -0.310 32.161 32.500 -0.048 0.000 0.714 690 K HN 0.477 nan 8.250 nan 0.000 0.438 691 Q N -0.097 119.683 119.800 -0.033 0.000 2.224 691 Q HA -0.080 4.262 4.340 0.003 0.000 0.203 691 Q C 2.263 178.248 176.000 -0.025 0.000 0.970 691 Q CA 1.318 57.106 55.803 -0.025 0.000 0.865 691 Q CB -0.138 28.596 28.738 -0.007 0.000 0.922 691 Q HN 0.477 nan 8.270 nan 0.000 0.445 692 G N 1.529 110.319 108.800 -0.016 0.000 2.403 692 G HA2 -0.226 3.736 3.960 0.003 0.000 0.216 692 G HA3 -0.226 3.736 3.960 0.003 0.000 0.216 692 G C 1.299 176.215 174.900 0.027 0.000 1.154 692 G CA 0.483 45.589 45.100 0.010 0.000 0.784 692 G HN 0.239 nan 8.290 nan 0.000 0.538 693 N N 1.505 120.221 118.700 0.027 0.000 2.084 693 N HA -0.084 4.657 4.740 0.003 0.000 0.190 693 N C 2.529 178.021 175.510 -0.031 0.000 1.030 693 N CA 1.343 54.410 53.050 0.028 0.000 0.849 693 N CB -0.709 37.785 38.487 0.012 0.000 1.012 693 N HN 0.289 nan 8.380 nan 0.000 0.423 694 A N 1.498 124.286 122.820 -0.053 0.000 1.892 694 A HA -0.162 4.160 4.320 0.003 0.000 0.218 694 A C 2.323 179.828 177.584 -0.132 0.000 1.188 694 A CA 1.383 53.372 52.037 -0.080 0.000 0.631 694 A CB -0.885 18.074 19.000 -0.068 0.000 0.822 694 A HN 0.274 nan 8.150 nan 0.000 0.447 695 I N -0.893 119.573 120.570 -0.174 0.000 2.142 695 I HA -0.321 3.851 4.170 0.003 0.000 0.240 695 I C 2.741 178.572 176.117 -0.476 0.000 1.078 695 I CA 1.881 62.958 61.300 -0.372 0.000 1.343 695 I CB -0.466 37.305 38.000 -0.381 0.000 1.046 695 I HN 0.324 nan 8.210 nan 0.000 0.405 696 M N -0.138 119.342 119.600 -0.200 0.000 2.175 696 M HA -0.138 4.344 4.480 0.003 0.000 0.264 696 M C 2.434 178.738 176.300 0.007 0.000 1.063 696 M CA 1.525 56.825 55.300 0.000 0.000 1.119 696 M CB -0.490 32.203 32.600 0.155 0.000 1.377 696 M HN 0.100 nan 8.290 nan 0.000 0.415 697 R N 0.594 121.060 120.500 -0.057 0.000 2.105 697 R HA -0.183 4.159 4.340 0.003 0.000 0.239 697 R C 2.248 178.515 176.300 -0.056 0.000 1.135 697 R CA 1.551 57.608 56.100 -0.070 0.000 0.967 697 R CB -0.334 29.907 30.300 -0.098 0.000 0.861 697 R HN 0.399 nan 8.270 nan 0.000 0.442 698 K N -0.012 120.329 120.400 -0.098 0.000 2.007 698 K HA -0.117 4.205 4.320 0.003 0.000 0.206 698 K C 1.882 178.518 176.600 0.060 0.000 1.047 698 K CA 1.168 57.413 56.287 -0.070 0.000 0.937 698 K CB -0.125 32.280 32.500 -0.160 0.000 0.718 698 K HN -0.095 nan 8.250 nan 0.000 0.438 699 F N 2.030 121.984 119.950 0.007 0.000 2.043 699 F HA -0.219 4.310 4.527 0.003 0.000 0.297 699 F C 2.189 177.976 175.800 -0.021 0.000 1.121 699 F CA 1.201 59.202 58.000 0.002 0.000 1.199 699 F CB -1.070 37.948 39.000 0.030 0.000 0.968 699 F HN 0.020 nan 8.300 nan 0.000 0.478 700 L N -0.471 120.880 121.223 0.213 0.000 2.127 700 L HA -0.233 4.109 4.340 0.003 0.000 0.211 700 L C 2.585 179.473 176.870 0.030 0.000 1.089 700 L CA 1.155 56.059 54.840 0.107 0.000 0.757 700 L CB -1.156 40.970 42.059 0.111 0.000 0.899 700 L HN 0.156 nan 8.230 nan 0.000 0.434 701 A N -0.732 122.104 122.820 0.027 0.000 2.019 701 A HA -0.128 4.193 4.320 0.003 0.000 0.219 701 A C 2.089 179.674 177.584 0.002 0.000 1.164 701 A CA 1.807 53.843 52.037 -0.001 0.000 0.644 701 A CB -0.275 18.720 19.000 -0.010 0.000 0.805 701 A HN 0.418 nan 8.150 nan 0.000 0.449 702 S N -0.935 114.777 115.700 0.021 0.000 2.574 702 S HA 0.287 4.759 4.470 0.003 0.000 0.242 702 S C 0.338 174.904 174.600 -0.057 0.000 0.982 702 S CA 0.074 58.276 58.200 0.003 0.000 0.977 702 S CB 0.082 63.309 63.200 0.044 0.000 0.814 702 S HN 0.604 nan 8.310 nan 0.000 0.464 703 K N 0.740 121.071 120.400 -0.115 0.000 3.529 703 K HA -0.177 4.145 4.320 0.003 0.000 0.313 703 K C -0.544 175.799 176.600 -0.428 0.000 1.316 703 K CA 0.918 57.030 56.287 -0.293 0.000 0.988 703 K CB -1.137 31.248 32.500 -0.191 0.000 1.252 703 K HN 0.327 nan 8.250 nan 0.000 0.438 704 K N 1.473 121.733 120.400 -0.232 0.000 2.054 704 K HA 0.048 4.370 4.320 0.003 0.000 0.242 704 K C 0.452 176.942 176.600 -0.183 0.000 1.157 704 K CA 0.166 56.321 56.287 -0.219 0.000 1.079 704 K CB -0.052 32.308 32.500 -0.234 0.000 1.331 704 K HN 0.341 nan 8.250 nan 0.000 0.317 705 H N 0.312 119.337 119.070 -0.075 0.000 2.389 705 H HA -0.142 4.416 4.556 0.003 0.000 0.299 705 H C 2.028 177.316 175.328 -0.066 0.000 1.081 705 H CA 1.096 57.099 56.048 -0.074 0.000 1.345 705 H CB 0.439 30.105 29.762 -0.161 0.000 1.393 705 H HN 0.426 nan 8.280 nan 0.000 0.520 706 E N 1.130 121.345 120.200 0.025 0.000 2.072 706 E HA -0.064 4.288 4.350 0.003 0.000 0.190 706 E C 2.325 178.879 176.600 -0.077 0.000 0.982 706 E CA 1.025 57.419 56.400 -0.009 0.000 0.803 706 E CB -0.357 29.334 29.700 -0.016 0.000 0.755 706 E HN 0.381 nan 8.360 nan 0.000 0.453 707 A N 1.190 123.859 122.820 -0.253 0.000 1.915 707 A HA -0.240 4.082 4.320 0.003 0.000 0.220 707 A C 2.489 179.874 177.584 -0.331 0.000 1.198 707 A CA 2.930 54.605 52.037 -0.603 0.000 0.647 707 A CB -1.276 16.929 19.000 -1.324 0.000 0.825 707 A HN 0.409 nan 8.150 nan 0.000 0.456 708 A N -0.780 122.038 122.820 -0.002 0.000 1.898 708 A HA -0.099 4.223 4.320 0.003 0.000 0.216 708 A C 2.055 179.823 177.584 0.307 0.000 1.181 708 A CA 2.286 54.586 52.037 0.438 0.000 0.620 708 A CB -0.386 18.855 19.000 0.402 0.000 0.819 708 A HN 0.456 nan 8.150 nan 0.000 0.442 709 K N 0.193 120.698 120.400 0.176 0.000 2.209 709 K HA -0.156 4.166 4.320 0.003 0.000 0.204 709 K C 1.807 178.536 176.600 0.215 0.000 1.048 709 K CA 1.776 58.157 56.287 0.158 0.000 0.940 709 K CB -0.166 32.374 32.500 0.065 0.000 0.729 709 K HN 0.376 nan 8.250 nan 0.000 0.451 710 E N -0.090 120.212 120.200 0.170 0.000 2.046 710 E HA -0.068 4.284 4.350 0.003 0.000 0.190 710 E C 1.809 178.536 176.600 0.211 0.000 0.982 710 E CA 1.201 57.697 56.400 0.160 0.000 0.800 710 E CB -0.346 29.415 29.700 0.102 0.000 0.756 710 E HN 0.084 nan 8.360 nan 0.000 0.449 711 V N 0.843 120.923 119.914 0.277 0.000 2.332 711 V HA -0.230 3.892 4.120 0.003 0.000 0.248 711 V C 2.218 178.459 176.094 0.245 0.000 1.055 711 V CA 1.954 64.413 62.300 0.265 0.000 1.038 711 V CB -0.691 31.320 31.823 0.314 0.000 0.651 711 V HN 0.283 nan 8.190 nan 0.000 0.450 712 F N 1.419 121.464 119.950 0.158 0.000 2.095 712 F HA -0.218 4.311 4.527 0.003 0.000 0.298 712 F C 2.290 178.171 175.800 0.136 0.000 1.104 712 F CA 2.188 60.279 58.000 0.151 0.000 1.232 712 F CB -0.258 38.816 39.000 0.124 0.000 0.987 712 F HN 0.119 nan 8.300 nan 0.000 0.475 713 V N -1.843 118.244 119.914 0.288 0.000 2.913 713 V HA -0.190 3.932 4.120 0.003 0.000 0.260 713 V C 1.855 177.988 176.094 0.065 0.000 1.098 713 V CA 1.782 64.192 62.300 0.183 0.000 1.121 713 V CB -1.075 30.859 31.823 0.186 0.000 0.714 713 V HN 0.320 nan 8.190 nan 0.000 0.487 714 K N 0.702 121.136 120.400 0.057 0.000 2.365 714 K HA 0.190 4.512 4.320 0.003 0.000 0.199 714 K C 0.565 177.147 176.600 -0.030 0.000 1.045 714 K CA 0.383 56.688 56.287 0.030 0.000 0.962 714 K CB -0.120 32.415 32.500 0.059 0.000 0.759 714 K HN 0.417 nan 8.250 nan 0.000 0.469 715 I N 2.612 123.121 120.570 -0.102 0.000 2.452 715 I HA 0.051 4.223 4.170 0.003 0.000 0.287 715 I C -1.953 174.084 176.117 -0.134 0.000 1.079 715 I CA -2.377 58.826 61.300 -0.161 0.000 1.387 715 I CB 0.343 38.178 38.000 -0.275 0.000 1.404 715 I HN -0.203 nan 8.210 nan 0.000 0.522 716 P HA -0.084 nan 4.420 nan 0.000 0.249 716 P C 0.435 177.706 177.300 -0.048 0.000 1.227 716 P CA 0.441 63.501 63.100 -0.067 0.000 0.753 716 P CB -0.004 31.652 31.700 -0.074 0.000 0.966 717 Q N -1.526 118.243 119.800 -0.052 0.000 2.450 717 Q HA -0.223 4.119 4.340 0.003 0.000 0.255 717 Q C 0.318 176.327 176.000 0.014 0.000 1.003 717 Q CA 1.588 57.395 55.803 0.006 0.000 1.097 717 Q CB -1.789 26.974 28.738 0.041 0.000 1.544 717 Q HN 0.485 nan 8.270 nan 0.000 0.531 718 D N -4.622 115.767 120.400 -0.017 0.000 2.530 718 D HA 0.119 4.761 4.640 0.003 0.000 0.290 718 D C 0.420 176.699 176.300 -0.035 0.000 1.398 718 D CA 0.461 54.456 54.000 -0.008 0.000 0.848 718 D CB -0.459 40.335 40.800 -0.010 0.000 1.279 718 D HN 0.024 nan 8.370 nan 0.000 0.483 719 S N 0.184 115.837 115.700 -0.079 0.000 2.515 719 S HA 0.145 4.617 4.470 0.003 0.000 0.231 719 S C 1.784 176.297 174.600 -0.146 0.000 0.987 719 S CA 0.290 58.413 58.200 -0.129 0.000 0.936 719 S CB 0.066 63.148 63.200 -0.196 0.000 0.766 719 S HN 0.351 nan 8.310 nan 0.000 0.528 720 I N 1.220 121.727 120.570 -0.106 0.000 2.429 720 I HA 0.004 4.175 4.170 0.003 0.000 0.247 720 I C 2.708 178.791 176.117 -0.058 0.000 1.099 720 I CA 0.772 61.992 61.300 -0.133 0.000 1.422 720 I CB -0.564 37.417 38.000 -0.031 0.000 1.112 720 I HN 0.272 nan 8.210 nan 0.000 0.430 721 A N 0.836 123.704 122.820 0.080 0.000 1.978 721 A HA -0.275 4.047 4.320 0.003 0.000 0.220 721 A C 2.134 179.768 177.584 0.082 0.000 1.170 721 A CA 2.129 54.262 52.037 0.160 0.000 0.636 721 A CB -0.539 18.522 19.000 0.102 0.000 0.810 721 A HN 0.454 nan 8.150 nan 0.000 0.448 722 E N 0.470 120.670 120.200 -0.001 0.000 2.038 722 E HA -0.178 4.174 4.350 0.003 0.000 0.195 722 E C 1.718 178.287 176.600 -0.051 0.000 1.000 722 E CA 1.776 58.157 56.400 -0.031 0.000 0.803 722 E CB -0.401 29.261 29.700 -0.064 0.000 0.750 722 E HN 0.630 nan 8.360 nan 0.000 0.448 723 I N -0.249 120.246 120.570 -0.125 0.000 2.179 723 I HA -0.279 3.892 4.170 0.003 0.000 0.242 723 I C 1.950 177.999 176.117 -0.114 0.000 1.088 723 I CA 1.207 62.404 61.300 -0.172 0.000 1.357 723 I CB -0.470 37.356 38.000 -0.291 0.000 1.051 723 I HN 0.199 nan 8.210 nan 0.000 0.409 724 Y N 1.450 121.738 120.300 -0.019 0.000 2.241 724 Y HA -0.276 4.276 4.550 0.003 0.000 0.286 724 Y C 2.434 178.326 175.900 -0.014 0.000 1.166 724 Y CA 1.297 59.390 58.100 -0.012 0.000 1.203 724 Y CB -1.028 37.429 38.460 -0.006 0.000 0.977 724 Y HN 0.309 nan 8.280 nan 0.000 0.529 725 N N -0.131 118.640 118.700 0.119 0.000 2.331 725 N HA -0.115 4.627 4.740 0.003 0.000 0.180 725 N C 1.358 176.885 175.510 0.029 0.000 1.019 725 N CA 0.959 54.045 53.050 0.060 0.000 0.881 725 N CB -0.438 38.070 38.487 0.035 0.000 0.972 725 N HN 0.533 nan 8.380 nan 0.000 0.435 726 Q N -0.680 119.126 119.800 0.011 0.000 2.515 726 Q HA 0.024 4.366 4.340 0.003 0.000 0.212 726 Q C 1.269 177.273 176.000 0.007 0.000 0.970 726 Q CA 0.224 56.024 55.803 -0.005 0.000 0.941 726 Q CB 0.190 28.911 28.738 -0.028 0.000 0.998 726 Q HN 0.374 nan 8.270 nan 0.000 0.518 727 C N -0.113 119.206 119.300 0.031 0.000 3.106 727 C HA 0.080 4.542 4.460 0.003 0.000 0.108 727 C C 0.122 175.135 174.990 0.038 0.000 2.515 727 C CA 0.142 59.182 59.018 0.038 0.000 1.060 727 C CB 0.224 28.002 27.740 0.063 0.000 1.835 727 C HN 0.611 nan 8.230 nan 0.000 0.578 728 E N 1.149 121.381 120.200 0.054 0.000 2.539 728 E HA -0.210 4.142 4.350 0.003 0.000 0.253 728 E C -0.182 176.431 176.600 0.021 0.000 1.145 728 E CA 0.535 56.956 56.400 0.034 0.000 0.738 728 E CB -1.267 28.448 29.700 0.026 0.000 1.308 728 E HN 0.726 nan 8.360 nan 0.000 0.409 737 P HA 0.291 nan 4.420 nan 0.000 0.264 737 P C 0.397 177.694 177.300 -0.006 0.000 1.183 737 P CA 0.523 63.620 63.100 -0.006 0.000 0.763 737 P CB 0.859 32.549 31.700 -0.017 0.000 0.807 738 A N 3.688 126.505 122.820 -0.005 0.000 1.859 738 A HA -0.271 4.050 4.320 0.003 0.000 0.217 738 A C 1.880 179.455 177.584 -0.015 0.000 1.198 738 A CA 1.967 54.001 52.037 -0.005 0.000 0.629 738 A CB -1.139 17.856 19.000 -0.008 0.000 0.830 738 A HN 0.620 nan 8.150 nan 0.000 0.446 739 E N 0.323 120.509 120.200 -0.023 0.000 2.171 739 E HA -0.177 4.175 4.350 0.003 0.000 0.197 739 E C 1.419 177.996 176.600 -0.038 0.000 0.997 739 E CA 1.555 57.935 56.400 -0.032 0.000 0.810 739 E CB -0.267 29.412 29.700 -0.035 0.000 0.738 739 E HN 0.668 nan 8.360 nan 0.000 0.467 740 D N -0.089 120.286 120.400 -0.041 0.000 2.183 740 D HA -0.089 4.553 4.640 0.003 0.000 0.205 740 D C 1.434 177.699 176.300 -0.058 0.000 0.962 740 D CA 0.669 54.633 54.000 -0.061 0.000 0.849 740 D CB -0.244 40.514 40.800 -0.070 0.000 0.978 740 D HN 0.023 nan 8.370 nan 0.000 0.488 741 D N 0.347 120.731 120.400 -0.027 0.000 2.149 741 D HA -0.111 4.531 4.640 0.003 0.000 0.198 741 D C 1.528 177.833 176.300 0.009 0.000 0.990 741 D CA 0.778 54.781 54.000 0.005 0.000 0.839 741 D CB 0.058 40.875 40.800 0.030 0.000 0.948 741 D HN 0.037 nan 8.370 nan 0.000 0.460 742 N N 0.406 119.102 118.700 -0.007 0.000 2.135 742 N HA -0.056 4.686 4.740 0.003 0.000 0.186 742 N C 1.807 177.306 175.510 -0.019 0.000 1.027 742 N CA 1.251 54.294 53.050 -0.012 0.000 0.849 742 N CB -0.688 37.783 38.487 -0.026 0.000 1.002 742 N HN 0.124 nan 8.380 nan 0.000 0.425 743 A N 1.790 124.592 122.820 -0.031 0.000 1.927 743 A HA -0.167 4.155 4.320 0.003 0.000 0.220 743 A C 2.288 179.873 177.584 0.002 0.000 1.185 743 A CA 1.226 53.245 52.037 -0.031 0.000 0.639 743 A CB -0.832 18.133 19.000 -0.057 0.000 0.820 743 A HN 0.242 nan 8.150 nan 0.000 0.451 744 I N -1.371 119.191 120.570 -0.012 0.000 2.113 744 I HA -0.259 3.913 4.170 0.003 0.000 0.238 744 I C 2.755 178.941 176.117 0.115 0.000 1.070 744 I CA 1.862 63.179 61.300 0.028 0.000 1.332 744 I CB -0.515 37.467 38.000 -0.031 0.000 1.044 744 I HN 0.417 nan 8.210 nan 0.000 0.402 745 R N 1.204 121.761 120.500 0.095 0.000 2.091 745 R HA -0.262 4.080 4.340 0.003 0.000 0.238 745 R C 2.289 178.619 176.300 0.050 0.000 1.136 745 R CA 2.193 58.370 56.100 0.128 0.000 0.959 745 R CB -0.280 30.086 30.300 0.109 0.000 0.856 745 R HN 0.431 nan 8.270 nan 0.000 0.437 746 E N -0.845 119.345 120.200 -0.017 0.000 2.110 746 E HA -0.277 4.075 4.350 0.003 0.000 0.193 746 E C 1.828 178.411 176.600 -0.028 0.000 0.988 746 E CA 1.547 57.879 56.400 -0.113 0.000 0.804 746 E CB -0.186 29.447 29.700 -0.113 0.000 0.745 746 E HN 0.526 nan 8.360 nan 0.000 0.458 747 H N 0.499 119.566 119.070 -0.006 0.000 2.321 747 H HA -0.066 4.492 4.556 0.003 0.000 0.300 747 H C 2.089 177.516 175.328 0.166 0.000 1.087 747 H CA 1.960 58.054 56.048 0.077 0.000 1.319 747 H CB -0.191 29.598 29.762 0.044 0.000 1.379 747 H HN 0.149 nan 8.280 nan 0.000 0.501 748 L N -0.892 120.444 121.223 0.189 0.000 2.042 748 L HA -0.267 4.075 4.340 0.003 0.000 0.210 748 L C 2.788 179.765 176.870 0.179 0.000 1.076 748 L CA 1.196 56.172 54.840 0.227 0.000 0.749 748 L CB -0.691 41.580 42.059 0.353 0.000 0.893 748 L HN 0.463 nan 8.230 nan 0.000 0.432 749 C N 0.343 119.608 119.300 -0.060 0.000 2.359 749 C HA -0.240 4.222 4.460 0.003 0.000 0.277 749 C C 2.710 177.753 174.990 0.088 0.000 1.192 749 C CA 1.041 59.852 59.018 -0.345 0.000 1.759 749 C CB -0.760 26.471 27.740 -0.848 0.000 2.038 749 C HN 0.429 nan 8.230 nan 0.000 0.448 750 I N 0.076 120.654 120.570 0.015 0.000 2.315 750 I HA -0.267 3.905 4.170 0.003 0.000 0.251 750 I C 2.812 179.005 176.117 0.127 0.000 1.125 750 I CA 1.576 62.968 61.300 0.153 0.000 1.392 750 I CB -0.609 37.448 38.000 0.096 0.000 1.065 750 I HN 0.391 nan 8.210 nan 0.000 0.424 751 R N 1.134 121.660 120.500 0.043 0.000 2.061 751 R HA -0.165 4.177 4.340 0.003 0.000 0.230 751 R C 2.486 178.803 176.300 0.029 0.000 1.140 751 R CA 1.607 57.656 56.100 -0.085 0.000 0.940 751 R CB -0.381 29.976 30.300 0.095 0.000 0.839 751 R HN 0.325 nan 8.270 nan 0.000 0.429 752 A N 0.056 122.988 122.820 0.187 0.000 2.009 752 A HA -0.267 4.055 4.320 0.003 0.000 0.222 752 A C 1.996 179.675 177.584 0.158 0.000 1.175 752 A CA 1.796 53.974 52.037 0.235 0.000 0.651 752 A CB -0.837 18.443 19.000 0.466 0.000 0.815 752 A HN 0.693 nan 8.150 nan 0.000 0.459 753 Y N -0.270 120.085 120.300 0.091 0.000 2.314 753 Y HA 0.115 4.667 4.550 0.004 0.000 0.294 753 Y C 1.862 177.766 175.900 0.007 0.000 1.119 753 Y CA 1.211 59.325 58.100 0.023 0.000 1.179 753 Y CB -0.105 38.485 38.460 0.215 0.000 1.025 753 Y HN 0.193 nan 8.280 nan 0.000 0.541 754 L N -0.192 120.972 121.223 -0.097 0.000 2.109 754 L HA -0.132 4.210 4.340 0.003 0.000 0.207 754 L C 2.214 178.957 176.870 -0.212 0.000 1.086 754 L CA 1.383 56.080 54.840 -0.238 0.000 0.760 754 L CB -0.436 41.453 42.059 -0.282 0.000 0.910 754 L HN 0.218 nan 8.230 nan 0.000 0.437 755 E N 0.370 120.475 120.200 -0.158 0.000 2.110 755 E HA -0.206 4.145 4.350 0.003 0.000 0.193 755 E C 2.325 178.850 176.600 -0.125 0.000 0.988 755 E CA 1.073 57.409 56.400 -0.108 0.000 0.804 755 E CB -0.126 29.541 29.700 -0.054 0.000 0.745 755 E HN 0.479 nan 8.360 nan 0.000 0.458 756 A N 1.376 124.084 122.820 -0.188 0.000 1.908 756 A HA -0.235 4.087 4.320 0.003 0.000 0.218 756 A C 1.885 179.264 177.584 -0.341 0.000 1.181 756 A CA 1.522 53.390 52.037 -0.281 0.000 0.627 756 A CB -0.683 18.085 19.000 -0.388 0.000 0.818 756 A HN 0.303 nan 8.150 nan 0.000 0.445 757 H N -0.773 118.068 119.070 -0.381 0.000 2.403 757 H HA -0.071 4.487 4.556 0.003 0.000 0.298 757 H C 2.260 177.519 175.328 -0.116 0.000 1.059 757 H CA 1.491 57.344 56.048 -0.325 0.000 1.363 757 H CB -0.048 29.350 29.762 -0.607 0.000 1.410 757 H HN 0.866 nan 8.280 nan 0.000 0.528 758 E N 1.435 121.627 120.200 -0.013 0.000 2.072 758 E HA -0.141 4.211 4.350 0.003 0.000 0.191 758 E C 2.026 178.653 176.600 0.044 0.000 0.985 758 E CA 1.910 58.319 56.400 0.016 0.000 0.801 758 E CB -0.175 29.515 29.700 -0.017 0.000 0.750 758 E HN 0.400 nan 8.360 nan 0.000 0.452 759 T N -1.462 113.103 114.554 0.019 0.000 2.915 759 T HA -0.149 4.202 4.350 0.003 0.000 0.269 759 T C 1.729 176.487 174.700 0.096 0.000 1.071 759 T CA 0.942 63.061 62.100 0.032 0.000 1.132 759 T CB -0.612 68.249 68.868 -0.013 0.000 0.878 759 T HN 0.264 nan 8.240 nan 0.000 0.479 760 F N 2.699 122.618 119.950 -0.051 0.000 2.206 760 F HA 0.097 4.626 4.527 0.004 0.000 0.298 760 F C 2.187 178.112 175.800 0.209 0.000 1.090 760 F CA 1.023 59.030 58.000 0.012 0.000 1.323 760 F CB -0.527 38.378 39.000 -0.159 0.000 1.028 760 F HN 0.108 nan 8.300 nan 0.000 0.492 761 N N 0.991 119.811 118.700 0.200 0.000 2.043 761 N HA -0.242 4.500 4.740 0.003 0.000 0.193 761 N C 1.968 177.545 175.510 0.113 0.000 1.037 761 N CA 1.833 54.986 53.050 0.172 0.000 0.851 761 N CB -0.507 38.078 38.487 0.164 0.000 1.027 761 N HN 0.556 nan 8.380 nan 0.000 0.422 762 E N -0.852 119.399 120.200 0.085 0.000 2.033 762 E HA -0.235 4.117 4.350 0.003 0.000 0.199 762 E C 1.885 178.504 176.600 0.032 0.000 1.011 762 E CA 1.540 57.968 56.400 0.048 0.000 0.815 762 E CB -0.415 29.307 29.700 0.037 0.000 0.755 762 E HN 0.507 nan 8.360 nan 0.000 0.451 763 W N 0.582 121.788 121.300 -0.157 0.000 2.302 763 W HA -0.313 4.350 4.660 0.004 0.000 0.320 763 W C 1.999 178.432 176.519 -0.143 0.000 1.241 763 W CA 2.140 59.369 57.345 -0.195 0.000 1.264 763 W CB -0.767 28.558 29.460 -0.226 0.000 1.154 763 W HN 0.214 nan 8.180 nan 0.000 0.483 764 F N 2.142 121.907 119.950 -0.309 0.000 2.046 764 F HA -0.257 4.272 4.527 0.004 0.000 0.297 764 F C 2.313 177.891 175.800 -0.370 0.000 1.123 764 F CA 2.455 60.146 58.000 -0.516 0.000 1.199 764 F CB -1.060 37.703 39.000 -0.394 0.000 0.972 764 F HN -0.248 nan 8.300 nan 0.000 0.474 765 K N -0.420 119.792 120.400 -0.314 0.000 2.077 765 K HA -0.315 4.006 4.320 0.003 0.000 0.213 765 K C 2.095 178.525 176.600 -0.284 0.000 1.051 765 K CA 2.278 58.371 56.287 -0.322 0.000 0.929 765 K CB -1.374 31.058 32.500 -0.112 0.000 0.715 765 K HN 0.463 nan 8.250 nan 0.000 0.451 766 H N 0.223 119.080 119.070 -0.355 0.000 2.389 766 H HA 0.068 4.626 4.556 0.003 0.000 0.299 766 H C 1.747 176.842 175.328 -0.388 0.000 1.081 766 H CA 1.302 57.131 56.048 -0.364 0.000 1.345 766 H CB 0.053 29.518 29.762 -0.494 0.000 1.393 766 H HN 0.000 nan 8.280 nan 0.000 0.520 767 M N 0.205 119.482 119.600 -0.538 0.000 2.629 767 M HA -0.090 4.392 4.480 0.003 0.000 0.257 767 M C 0.400 176.537 176.300 -0.271 0.000 1.071 767 M CA 0.999 56.002 55.300 -0.495 0.000 1.077 767 M CB -0.321 31.822 32.600 -0.763 0.000 1.423 767 M HN 0.349 nan 8.290 nan 0.000 0.508 768 N N -1.460 117.063 118.700 -0.296 0.000 2.145 768 N HA 0.061 4.803 4.740 0.003 0.000 0.219 768 N C 1.475 176.897 175.510 -0.145 0.000 1.266 768 N CA 0.518 53.425 53.050 -0.238 0.000 0.902 768 N CB 0.134 38.387 38.487 -0.391 0.000 1.078 768 N HN 0.259 nan 8.380 nan 0.000 0.513 769 S N 0.070 115.723 115.700 -0.079 0.000 2.355 769 S HA -0.057 4.415 4.470 0.003 0.000 0.222 769 S C 0.980 175.542 174.600 -0.063 0.000 1.031 769 S CA 0.659 58.844 58.200 -0.026 0.000 0.993 769 S CB -0.441 62.788 63.200 0.049 0.000 0.859 769 S HN -0.021 nan 8.310 nan 0.000 0.453 770 V N 1.587 121.453 119.914 -0.080 0.000 5.616 770 V HA -0.140 3.982 4.120 0.003 0.000 0.301 770 V C -2.172 173.563 176.094 -0.598 0.000 0.564 770 V CA 0.561 62.528 62.300 -0.554 0.000 0.653 770 V CB -2.888 28.735 31.823 -0.333 0.000 0.372 770 V HN 0.510 nan 8.190 nan 0.000 1.029 801 S N -1.083 114.702 115.700 0.140 0.000 2.555 801 S HA -0.008 4.464 4.470 0.003 0.000 0.230 801 S C 1.660 176.394 174.600 0.223 0.000 0.978 801 S CA 0.820 59.104 58.200 0.140 0.000 0.934 801 S CB -0.143 63.112 63.200 0.093 0.000 0.766 801 S HN 0.504 nan 8.310 nan 0.000 0.533 802 W N 2.618 123.973 121.300 0.091 0.000 2.424 802 W HA 0.091 4.753 4.660 0.003 0.000 0.323 802 W C 2.430 179.056 176.519 0.180 0.000 1.175 802 W CA 1.409 58.843 57.345 0.148 0.000 1.312 802 W CB -0.517 28.971 29.460 0.047 0.000 1.186 802 W HN 0.199 nan 8.180 nan 0.000 0.463 803 K N 0.484 121.142 120.400 0.429 0.000 2.089 803 K HA -0.151 4.171 4.320 0.003 0.000 0.210 803 K C 2.126 178.763 176.600 0.062 0.000 1.048 803 K CA 2.361 58.776 56.287 0.214 0.000 0.926 803 K CB -1.276 31.373 32.500 0.249 0.000 0.714 803 K HN 0.242 nan 8.250 nan 0.000 0.448 804 G N -0.397 108.462 108.800 0.098 0.000 2.476 804 G HA2 -0.344 3.618 3.960 0.003 0.000 0.218 804 G HA3 -0.344 3.618 3.960 0.003 0.000 0.218 804 G C 1.605 176.528 174.900 0.039 0.000 1.164 804 G CA 1.386 46.524 45.100 0.062 0.000 0.768 804 G HN 0.651 nan 8.290 nan 0.000 0.560 805 H N -0.429 118.579 119.070 -0.104 0.000 2.462 805 H HA 0.044 4.602 4.556 0.003 0.000 0.292 805 H C 2.476 177.612 175.328 -0.320 0.000 1.049 805 H CA 0.817 56.730 56.048 -0.225 0.000 1.334 805 H CB 0.141 29.724 29.762 -0.299 0.000 1.404 805 H HN 0.277 nan 8.280 nan 0.000 0.544 806 L N 1.429 122.430 121.223 -0.370 0.000 2.017 806 L HA -0.143 4.199 4.340 0.003 0.000 0.208 806 L C 1.510 178.283 176.870 -0.161 0.000 1.073 806 L CA 1.834 56.460 54.840 -0.357 0.000 0.745 806 L CB -0.635 41.209 42.059 -0.359 0.000 0.894 806 L HN 0.171 nan 8.230 nan 0.000 0.432 807 D N -0.244 120.106 120.400 -0.084 0.000 2.178 807 D HA -0.109 4.533 4.640 0.003 0.000 0.201 807 D C 2.209 178.489 176.300 -0.032 0.000 0.980 807 D CA 1.314 55.300 54.000 -0.024 0.000 0.842 807 D CB -0.198 40.600 40.800 -0.004 0.000 0.948 807 D HN 0.485 nan 8.370 nan 0.000 0.472 808 A N 0.426 123.208 122.820 -0.063 0.000 1.873 808 A HA -0.099 4.223 4.320 0.003 0.000 0.215 808 A C 2.294 179.838 177.584 -0.066 0.000 1.186 808 A CA 0.851 52.861 52.037 -0.045 0.000 0.616 808 A CB -0.728 18.270 19.000 -0.004 0.000 0.823 808 A HN 0.198 nan 8.150 nan 0.000 0.442 809 L N -0.849 120.287 121.223 -0.145 0.000 2.056 809 L HA -0.150 4.192 4.340 0.003 0.000 0.207 809 L C 2.818 179.720 176.870 0.054 0.000 1.078 809 L CA 1.758 56.554 54.840 -0.073 0.000 0.749 809 L CB -0.875 41.084 42.059 -0.168 0.000 0.901 809 L HN 0.341 nan 8.230 nan 0.000 0.433 810 T N -0.094 114.534 114.554 0.123 0.000 2.708 810 T HA -0.179 4.173 4.350 0.003 0.000 0.266 810 T C 1.955 176.608 174.700 -0.078 0.000 1.037 810 T CA 1.396 63.518 62.100 0.037 0.000 1.146 810 T CB -0.235 68.724 68.868 0.151 0.000 0.865 810 T HN 0.443 nan 8.240 nan 0.000 0.435 811 A N 1.207 124.008 122.820 -0.032 0.000 1.969 811 A HA -0.107 4.215 4.320 0.003 0.000 0.218 811 A C 2.108 179.670 177.584 -0.036 0.000 1.169 811 A CA 1.833 53.852 52.037 -0.029 0.000 0.635 811 A CB -0.548 18.444 19.000 -0.013 0.000 0.810 811 A HN 0.462 nan 8.150 nan 0.000 0.445 812 D N -0.870 119.503 120.400 -0.045 0.000 2.120 812 D HA -0.094 4.548 4.640 0.003 0.000 0.202 812 D C 1.877 178.136 176.300 -0.070 0.000 0.972 812 D CA 1.359 55.334 54.000 -0.041 0.000 0.837 812 D CB -0.188 40.595 40.800 -0.029 0.000 0.989 812 D HN 0.093 nan 8.370 nan 0.000 0.469 813 V N 0.437 120.279 119.914 -0.120 0.000 2.358 813 V HA -0.178 3.944 4.120 0.003 0.000 0.246 813 V C 2.201 178.165 176.094 -0.216 0.000 1.047 813 V CA 1.792 63.987 62.300 -0.175 0.000 1.035 813 V CB -0.349 31.326 31.823 -0.248 0.000 0.658 813 V HN 0.143 nan 8.190 nan 0.000 0.452 814 K N -0.290 119.977 120.400 -0.221 0.000 2.077 814 K HA -0.321 4.001 4.320 0.003 0.000 0.213 814 K C 2.180 178.740 176.600 -0.067 0.000 1.051 814 K CA 2.501 58.674 56.287 -0.190 0.000 0.929 814 K CB -0.261 32.202 32.500 -0.062 0.000 0.715 814 K HN 0.726 nan 8.250 nan 0.000 0.451 815 E N 0.811 121.014 120.200 0.005 0.000 2.047 815 E HA -0.187 4.165 4.350 0.003 0.000 0.191 815 E C 1.722 178.337 176.600 0.025 0.000 0.987 815 E CA 1.044 57.485 56.400 0.069 0.000 0.799 815 E CB 0.203 29.923 29.700 0.034 0.000 0.752 815 E HN 0.113 nan 8.360 nan 0.000 0.449 816 K N 0.099 120.475 120.400 -0.039 0.000 2.103 816 K HA -0.162 4.160 4.320 0.003 0.000 0.207 816 K C 2.166 178.703 176.600 -0.105 0.000 1.048 816 K CA 1.243 57.496 56.287 -0.056 0.000 0.930 816 K CB -0.244 32.204 32.500 -0.085 0.000 0.716 816 K HN 0.336 nan 8.250 nan 0.000 0.444 817 M N -0.252 119.230 119.600 -0.197 0.000 2.099 817 M HA -0.135 4.347 4.480 0.003 0.000 0.262 817 M C 2.207 178.371 176.300 -0.227 0.000 1.067 817 M CA 1.587 56.705 55.300 -0.305 0.000 1.124 817 M CB -1.085 31.235 32.600 -0.467 0.000 1.353 817 M HN 0.042 nan 8.290 nan 0.000 0.410 818 Y N 1.199 121.434 120.300 -0.109 0.000 2.274 818 Y HA -0.166 4.385 4.550 0.003 0.000 0.290 818 Y C 2.342 178.214 175.900 -0.047 0.000 1.145 818 Y CA 0.911 58.961 58.100 -0.084 0.000 1.203 818 Y CB -1.081 37.334 38.460 -0.075 0.000 0.984 818 Y HN 0.342 nan 8.280 nan 0.000 0.533 819 N N -0.277 118.496 118.700 0.123 0.000 2.069 819 N HA -0.157 4.585 4.740 0.003 0.000 0.191 819 N C 1.989 177.642 175.510 0.239 0.000 1.031 819 N CA 1.631 54.757 53.050 0.127 0.000 0.852 819 N CB -0.611 37.943 38.487 0.112 0.000 1.018 819 N HN 0.176 nan 8.380 nan 0.000 0.423 820 V N 1.245 121.238 119.914 0.131 0.000 2.323 820 V HA -0.108 4.014 4.120 0.003 0.000 0.244 820 V C 2.398 178.508 176.094 0.026 0.000 1.041 820 V CA 1.042 63.368 62.300 0.043 0.000 1.025 820 V CB -0.536 31.112 31.823 -0.292 0.000 0.656 820 V HN 0.197 nan 8.190 nan 0.000 0.451 821 L N -0.449 120.755 121.223 -0.032 0.000 2.046 821 L HA -0.078 4.264 4.340 0.003 0.000 0.208 821 L C 1.210 178.088 176.870 0.014 0.000 1.077 821 L CA 1.437 56.258 54.840 -0.031 0.000 0.747 821 L CB -0.241 41.790 42.059 -0.047 0.000 0.896 821 L HN 0.298 nan 8.230 nan 0.000 0.432 822 L N -0.911 120.338 121.223 0.044 0.000 3.047 822 L HA 0.251 4.593 4.340 0.003 0.000 0.242 822 L C -0.360 176.592 176.870 0.137 0.000 1.315 822 L CA -0.619 54.212 54.840 -0.016 0.000 1.042 822 L CB -0.119 41.880 42.059 -0.101 0.000 1.420 822 L HN -0.065 nan 8.230 nan 0.000 0.517 823 F N 2.270 122.283 119.950 0.105 0.000 2.571 823 F HA 0.138 4.667 4.527 0.003 0.000 0.384 823 F C 1.072 176.954 175.800 0.137 0.000 1.058 823 F CA -0.467 57.623 58.000 0.149 0.000 1.200 823 F CB 0.715 39.862 39.000 0.245 0.000 1.077 823 F HN 0.053 nan 8.300 nan 0.000 0.558 824 V N 3.400 123.172 119.914 -0.236 0.000 2.814 824 V HA 0.024 4.146 4.120 0.003 0.000 0.307 824 V C 0.313 176.437 176.094 0.049 0.000 1.089 824 V CA -0.771 61.475 62.300 -0.090 0.000 1.212 824 V CB 0.447 32.156 31.823 -0.190 0.000 0.912 824 V HN 0.911 nan 8.190 nan 0.000 0.497 825 D N 2.985 123.430 120.400 0.074 0.000 2.800 825 D HA -0.146 4.496 4.640 0.003 0.000 0.232 825 D C 0.944 177.316 176.300 0.119 0.000 1.137 825 D CA 1.626 55.674 54.000 0.081 0.000 0.718 825 D CB -1.381 39.455 40.800 0.060 0.000 1.084 825 D HN 1.676 nan 8.370 nan 0.000 0.432 826 G N -1.512 107.379 108.800 0.152 0.000 3.211 826 G HA2 0.388 4.350 3.960 0.003 0.000 0.202 826 G HA3 0.388 4.350 3.960 0.003 0.000 0.202 826 G C 0.634 175.651 174.900 0.195 0.000 1.035 826 G CA 0.803 45.989 45.100 0.144 0.000 0.846 826 G HN 1.446 nan 8.290 nan 0.000 0.464 827 G N -1.185 107.793 108.800 0.297 0.000 2.603 827 G HA2 0.204 4.166 3.960 0.003 0.000 0.686 827 G HA3 0.204 4.166 3.960 0.003 0.000 0.686 827 G C -0.487 174.601 174.900 0.313 0.000 1.286 827 G CA 0.221 45.530 45.100 0.348 0.000 0.871 827 G HN 1.575 nan 8.290 nan 0.000 0.568 828 W N 1.660 122.988 121.300 0.048 0.000 2.266 828 W HA 0.576 5.238 4.660 0.003 0.000 0.317 828 W C 1.017 177.422 176.519 -0.189 0.000 1.310 828 W CA 0.137 57.352 57.345 -0.217 0.000 1.207 828 W CB 0.299 29.644 29.460 -0.192 0.000 1.199 828 W HN 0.973 nan 8.180 nan 0.000 0.544 829 M N 4.766 123.845 119.600 -0.868 0.000 2.461 829 M HA -0.181 4.301 4.480 0.003 0.000 0.203 829 M C -1.204 174.910 176.300 -0.310 0.000 0.428 829 M CA 0.591 55.455 55.300 -0.727 0.000 0.509 829 M CB -2.698 29.331 32.600 -0.952 0.000 1.851 829 M HN 0.191 nan 8.290 nan 0.000 0.834 830 V N 0.280 120.085 119.914 -0.182 0.000 2.443 830 V HA 0.397 4.519 4.120 0.003 0.000 0.293 830 V C 0.408 176.479 176.094 -0.038 0.000 1.021 830 V CA -1.171 61.088 62.300 -0.068 0.000 0.848 830 V CB 2.306 34.135 31.823 0.010 0.000 0.998 830 V HN 0.195 nan 8.190 nan 0.000 0.424 831 D N 2.632 123.008 120.400 -0.040 0.000 2.443 831 D HA 0.141 4.783 4.640 0.003 0.000 0.239 831 D C 0.720 177.029 176.300 0.014 0.000 1.136 831 D CA 0.172 54.161 54.000 -0.018 0.000 0.879 831 D CB 2.214 42.999 40.800 -0.025 0.000 1.195 831 D HN 0.273 nan 8.370 nan 0.000 0.443 832 V N 2.395 122.326 119.914 0.029 0.000 3.621 832 V HA 0.071 4.193 4.120 0.003 0.000 0.285 832 V C 0.711 176.823 176.094 0.029 0.000 1.346 832 V CA 0.308 62.633 62.300 0.041 0.000 1.104 832 V CB -0.200 31.661 31.823 0.062 0.000 0.913 832 V HN 0.283 nan 8.190 nan 0.000 0.432 833 R N 0.222 120.733 120.500 0.019 0.000 2.476 833 R HA 0.402 4.744 4.340 0.003 0.000 0.305 833 R C 0.627 176.930 176.300 0.005 0.000 0.965 833 R CA -0.113 55.995 56.100 0.013 0.000 0.867 833 R CB 1.397 31.704 30.300 0.013 0.000 1.176 833 R HN 0.272 nan 8.270 nan 0.000 0.447 834 E N 1.384 121.588 120.200 0.006 0.000 2.415 834 E HA -0.056 4.296 4.350 0.003 0.000 0.197 834 E C -0.037 176.563 176.600 -0.000 0.000 1.007 834 E CA 0.382 56.784 56.400 0.004 0.000 0.890 834 E CB 0.442 30.146 29.700 0.007 0.000 0.891 834 E HN 0.604 nan 8.360 nan 0.000 0.496 835 D N 1.268 121.668 120.400 -0.000 0.000 2.325 835 D HA 0.069 4.711 4.640 0.003 0.000 0.234 835 D C 0.393 176.688 176.300 -0.009 0.000 1.122 835 D CA -0.129 53.869 54.000 -0.003 0.000 0.850 835 D CB -0.101 40.699 40.800 0.000 0.000 0.921 835 D HN 0.008 nan 8.370 nan 0.000 0.513 836 A N 1.232 124.044 122.820 -0.014 0.000 2.351 836 A HA 0.349 4.671 4.320 0.003 0.000 0.257 836 A C 0.647 178.211 177.584 -0.032 0.000 1.087 836 A CA -0.792 51.232 52.037 -0.023 0.000 0.798 836 A CB 0.424 19.409 19.000 -0.026 0.000 1.033 836 A HN 0.284 nan 8.150 nan 0.000 0.488 837 K N 1.980 122.357 120.400 -0.039 0.000 2.401 837 K HA 0.147 4.469 4.320 0.003 0.000 0.278 837 K C -0.092 176.460 176.600 -0.080 0.000 1.018 837 K CA -0.224 56.032 56.287 -0.052 0.000 0.981 837 K CB 0.715 33.187 32.500 -0.047 0.000 0.933 837 K HN 0.703 nan 8.250 nan 0.000 0.477 838 E N 1.668 121.805 120.200 -0.106 0.000 2.652 838 E HA -0.172 4.180 4.350 0.003 0.000 0.255 838 E C -0.924 175.525 176.600 -0.251 0.000 0.952 838 E CA 0.527 56.810 56.400 -0.195 0.000 0.947 838 E CB 0.385 29.949 29.700 -0.226 0.000 0.912 838 E HN 0.601 nan 8.360 nan 0.000 0.489 839 D N 3.346 123.582 120.400 -0.274 0.000 2.337 839 D HA 0.111 4.753 4.640 0.003 0.000 0.238 839 D C -0.345 175.868 176.300 -0.144 0.000 1.331 839 D CA -0.300 53.577 54.000 -0.205 0.000 0.967 839 D CB -0.003 40.735 40.800 -0.103 0.000 1.382 839 D HN 0.594 nan 8.370 nan 0.000 0.549 840 H N 0.688 119.755 119.070 -0.005 0.000 2.423 840 H HA -0.044 4.514 4.556 0.003 0.000 0.297 840 H C 1.323 176.665 175.328 0.023 0.000 1.075 840 H CA 0.913 56.963 56.048 0.003 0.000 1.342 840 H CB 0.725 30.480 29.762 -0.012 0.000 1.395 840 H HN 0.265 nan 8.280 nan 0.000 0.530 841 E N 1.123 121.390 120.200 0.113 0.000 2.051 841 E HA -0.141 4.211 4.350 0.003 0.000 0.192 841 E C 2.279 178.930 176.600 0.085 0.000 0.991 841 E CA 0.942 57.398 56.400 0.093 0.000 0.799 841 E CB 0.013 29.740 29.700 0.044 0.000 0.748 841 E HN 0.291 nan 8.360 nan 0.000 0.449 842 R N -0.587 119.930 120.500 0.029 0.000 2.073 842 R HA -0.117 4.225 4.340 0.003 0.000 0.234 842 R C 2.185 178.482 176.300 -0.004 0.000 1.134 842 R CA 2.005 58.100 56.100 -0.008 0.000 0.952 842 R CB -0.566 29.712 30.300 -0.037 0.000 0.850 842 R HN 0.164 nan 8.270 nan 0.000 0.433 843 T N -0.139 114.431 114.554 0.026 0.000 2.720 843 T HA -0.218 4.134 4.350 0.003 0.000 0.268 843 T C 1.475 176.205 174.700 0.050 0.000 1.037 843 T CA 1.903 64.021 62.100 0.030 0.000 1.144 843 T CB -0.507 68.403 68.868 0.069 0.000 0.864 843 T HN 0.504 nan 8.240 nan 0.000 0.444 844 H N 1.377 120.449 119.070 0.002 0.000 2.267 844 H HA -0.084 4.473 4.556 0.003 0.000 0.297 844 H C 2.383 177.694 175.328 -0.028 0.000 1.080 844 H CA 2.048 58.092 56.048 -0.008 0.000 1.278 844 H CB -0.314 29.449 29.762 0.002 0.000 1.365 844 H HN 0.401 nan 8.280 nan 0.000 0.489 845 Q N -0.521 119.217 119.800 -0.103 0.000 2.112 845 Q HA -0.195 4.147 4.340 0.003 0.000 0.206 845 Q C 2.507 178.388 176.000 -0.197 0.000 0.987 845 Q CA 2.009 57.707 55.803 -0.175 0.000 0.858 845 Q CB -0.115 28.576 28.738 -0.078 0.000 0.905 845 Q HN 0.557 nan 8.270 nan 0.000 0.420 846 M N -0.350 119.149 119.600 -0.168 0.000 2.175 846 M HA -0.137 4.345 4.480 0.003 0.000 0.264 846 M C 2.172 178.362 176.300 -0.183 0.000 1.063 846 M CA 0.948 56.123 55.300 -0.209 0.000 1.119 846 M CB -0.062 32.421 32.600 -0.195 0.000 1.377 846 M HN 0.049 nan 8.290 nan 0.000 0.415 847 V N 0.375 120.200 119.914 -0.148 0.000 2.626 847 V HA -0.218 3.904 4.120 0.003 0.000 0.252 847 V C 2.140 178.155 176.094 -0.132 0.000 1.067 847 V CA 1.294 63.525 62.300 -0.114 0.000 1.081 847 V CB -0.451 31.325 31.823 -0.078 0.000 0.686 847 V HN 0.348 nan 8.190 nan 0.000 0.468 848 L N -1.067 120.030 121.223 -0.211 0.000 2.179 848 L HA 0.020 4.362 4.340 0.003 0.000 0.208 848 L C 2.092 178.902 176.870 -0.102 0.000 1.096 848 L CA 1.492 56.221 54.840 -0.186 0.000 0.779 848 L CB -0.514 41.374 42.059 -0.285 0.000 0.922 848 L HN 0.221 nan 8.230 nan 0.000 0.443 849 L N -1.155 120.012 121.223 -0.093 0.000 2.141 849 L HA -0.166 4.176 4.340 0.003 0.000 0.209 849 L C 2.599 179.566 176.870 0.162 0.000 1.094 849 L CA 0.950 55.791 54.840 0.002 0.000 0.763 849 L CB -0.415 41.594 42.059 -0.083 0.000 0.908 849 L HN 0.225 nan 8.230 nan 0.000 0.437 850 R N 0.104 120.678 120.500 0.123 0.000 2.115 850 R HA -0.115 4.227 4.340 0.003 0.000 0.230 850 R C 2.197 178.501 176.300 0.006 0.000 1.111 850 R CA 0.965 57.164 56.100 0.165 0.000 0.976 850 R CB -0.100 30.259 30.300 0.100 0.000 0.870 850 R HN 0.347 nan 8.270 nan 0.000 0.445 851 K N 0.427 120.807 120.400 -0.034 0.000 2.167 851 K HA -0.004 4.318 4.320 0.003 0.000 0.203 851 K C 2.051 178.592 176.600 -0.099 0.000 1.052 851 K CA 0.808 57.045 56.287 -0.083 0.000 0.956 851 K CB 0.082 32.546 32.500 -0.060 0.000 0.735 851 K HN 0.129 nan 8.250 nan 0.000 0.451 852 L N 0.038 121.226 121.223 -0.059 0.000 2.044 852 L HA -0.159 4.183 4.340 0.003 0.000 0.205 852 L C 2.335 179.173 176.870 -0.053 0.000 1.075 852 L CA 1.011 55.822 54.840 -0.047 0.000 0.747 852 L CB -0.318 41.725 42.059 -0.026 0.000 0.903 852 L HN 0.212 nan 8.230 nan 0.000 0.435 853 C N -1.708 117.553 119.300 -0.064 0.000 2.791 853 C HA 0.179 4.641 4.460 0.003 0.000 0.288 853 C C 2.405 177.273 174.990 -0.203 0.000 1.271 853 C CA -0.567 58.405 59.018 -0.076 0.000 1.726 853 C CB -0.167 27.423 27.740 -0.250 0.000 2.145 853 C HN 0.313 nan 8.230 nan 0.000 0.572 854 L N 1.975 123.034 121.223 -0.274 0.000 2.027 854 L HA 0.019 4.361 4.340 0.003 0.000 0.206 854 L C -0.349 176.267 176.870 -0.423 0.000 1.074 854 L CA 2.123 56.763 54.840 -0.333 0.000 0.745 854 L CB -2.021 39.909 42.059 -0.214 0.000 0.898 854 L HN 0.130 nan 8.230 nan 0.000 0.433 855 P HA -0.163 nan 4.420 nan 0.000 0.218 855 P C 1.881 178.720 177.300 -0.768 0.000 1.149 855 P CA 1.053 63.538 63.100 -1.024 0.000 0.817 855 P CB -0.042 30.979 31.700 -1.132 0.000 0.785 856 M N -0.667 118.716 119.600 -0.362 0.000 2.080 856 M HA -0.137 4.345 4.480 0.003 0.000 0.260 856 M C 1.804 177.960 176.300 -0.239 0.000 1.068 856 M CA 1.883 57.099 55.300 -0.141 0.000 1.109 856 M CB -1.448 31.147 32.600 -0.008 0.000 1.342 856 M HN -0.184 nan 8.290 nan 0.000 0.405 857 L N -1.283 119.752 121.223 -0.313 0.000 2.191 857 L HA -0.249 4.093 4.340 0.003 0.000 0.212 857 L C 2.641 179.292 176.870 -0.364 0.000 1.103 857 L CA 0.862 55.468 54.840 -0.389 0.000 0.769 857 L CB -0.871 40.959 42.059 -0.382 0.000 0.908 857 L HN 0.500 nan 8.230 nan 0.000 0.438 858 C N -0.346 118.726 119.300 -0.379 0.000 2.425 858 C HA -0.173 4.288 4.460 0.003 0.000 0.277 858 C C 2.662 177.525 174.990 -0.212 0.000 1.280 858 C CA 0.584 59.416 59.018 -0.310 0.000 1.744 858 C CB -0.756 26.816 27.740 -0.281 0.000 1.989 858 C HN 0.451 nan 8.230 nan 0.000 0.491 859 F N -0.330 119.578 119.950 -0.071 0.000 2.270 859 F HA 0.087 4.616 4.527 0.003 0.000 0.295 859 F C 2.013 177.741 175.800 -0.119 0.000 1.087 859 F CA 0.517 58.490 58.000 -0.046 0.000 1.365 859 F CB -1.254 37.717 39.000 -0.048 0.000 1.056 859 F HN 0.027 nan 8.300 nan 0.000 0.506 860 L N -0.285 120.860 121.223 -0.131 0.000 2.042 860 L HA -0.204 4.138 4.340 0.003 0.000 0.210 860 L C 2.415 179.103 176.870 -0.302 0.000 1.076 860 L CA 1.381 55.967 54.840 -0.422 0.000 0.749 860 L CB -1.530 40.039 42.059 -0.817 0.000 0.893 860 L HN 0.150 nan 8.230 nan 0.000 0.432 861 L N -1.108 119.952 121.223 -0.271 0.000 2.027 861 L HA -0.223 4.119 4.340 0.003 0.000 0.206 861 L C 2.639 179.431 176.870 -0.131 0.000 1.074 861 L CA 1.863 56.535 54.840 -0.280 0.000 0.745 861 L CB -0.801 41.045 42.059 -0.355 0.000 0.898 861 L HN 0.456 nan 8.230 nan 0.000 0.433 862 H N -1.007 118.019 119.070 -0.074 0.000 2.290 862 H HA -0.167 4.391 4.556 0.003 0.000 0.298 862 H C 1.960 177.318 175.328 0.051 0.000 1.087 862 H CA 2.514 58.575 56.048 0.021 0.000 1.291 862 H CB -0.528 29.290 29.762 0.094 0.000 1.369 862 H HN 0.365 nan 8.280 nan 0.000 0.492 863 T N 1.292 115.819 114.554 -0.046 0.000 2.505 863 T HA -0.267 4.085 4.350 0.003 0.000 0.259 863 T C 2.178 176.867 174.700 -0.019 0.000 1.158 863 T CA 2.420 64.512 62.100 -0.012 0.000 1.190 863 T CB -0.673 68.266 68.868 0.120 0.000 0.864 863 T HN 0.357 nan 8.240 nan 0.000 0.413 864 I N 0.833 121.322 120.570 -0.135 0.000 2.147 864 I HA -0.283 3.889 4.170 0.003 0.000 0.245 864 I C 2.396 178.419 176.117 -0.157 0.000 1.059 864 I CA 1.589 62.666 61.300 -0.372 0.000 1.320 864 I CB -0.586 37.013 38.000 -0.669 0.000 1.021 864 I HN 0.218 nan 8.210 nan 0.000 0.415 865 L N -0.881 120.240 121.223 -0.171 0.000 2.044 865 L HA -0.218 4.124 4.340 0.003 0.000 0.205 865 L C 2.665 179.410 176.870 -0.209 0.000 1.075 865 L CA 1.541 56.287 54.840 -0.157 0.000 0.747 865 L CB -0.774 41.216 42.059 -0.115 0.000 0.903 865 L HN 0.265 nan 8.230 nan 0.000 0.435 866 H N -0.384 118.494 119.070 -0.319 0.000 2.326 866 H HA -0.123 4.435 4.556 0.003 0.000 0.301 866 H C 2.404 177.639 175.328 -0.154 0.000 1.081 866 H CA 1.695 57.568 56.048 -0.292 0.000 1.334 866 H CB 0.154 29.733 29.762 -0.305 0.000 1.385 866 H HN 0.103 nan 8.280 nan 0.000 0.504 867 S N -0.791 114.994 115.700 0.141 0.000 2.461 867 S HA -0.156 4.316 4.470 0.003 0.000 0.246 867 S C 1.257 175.921 174.600 0.106 0.000 1.007 867 S CA 1.611 59.938 58.200 0.211 0.000 0.976 867 S CB -0.320 63.130 63.200 0.418 0.000 0.763 867 S HN 0.786 nan 8.310 nan 0.000 0.508 868 T N -3.376 111.167 114.554 -0.020 0.000 3.393 868 T HA 0.529 4.881 4.350 0.003 0.000 0.298 868 T C 0.910 175.472 174.700 -0.231 0.000 1.004 868 T CA 0.268 62.339 62.100 -0.047 0.000 0.956 868 T CB 0.520 69.423 68.868 0.058 0.000 1.182 868 T HN 0.398 nan 8.240 nan 0.000 0.497 869 G N 2.292 110.754 108.800 -0.562 0.000 2.160 869 G HA2 -0.281 3.681 3.960 0.003 0.000 0.251 869 G HA3 -0.281 3.681 3.960 0.003 0.000 0.251 869 G C 0.194 174.613 174.900 -0.801 0.000 1.008 869 G CA 0.153 44.676 45.100 -0.961 0.000 0.724 869 G HN 0.655 nan 8.290 nan 0.000 0.514 870 Q N -0.301 119.135 119.800 -0.605 0.000 2.894 870 Q HA 0.373 4.715 4.340 0.003 0.000 0.358 870 Q C 0.948 176.807 176.000 -0.236 0.000 1.155 870 Q CA -0.464 55.160 55.803 -0.299 0.000 0.960 870 Q CB -0.125 28.516 28.738 -0.162 0.000 1.428 870 Q HN 0.731 nan 8.270 nan 0.000 0.437 871 Y N 0.416 120.687 120.300 -0.049 0.000 2.274 871 Y HA -0.284 4.268 4.550 0.003 0.000 0.290 871 Y C 2.600 178.502 175.900 0.005 0.000 1.145 871 Y CA 1.284 59.373 58.100 -0.017 0.000 1.203 871 Y CB 0.051 38.486 38.460 -0.043 0.000 0.984 871 Y HN 0.415 nan 8.280 nan 0.000 0.533 872 Q N 0.961 120.816 119.800 0.092 0.000 2.119 872 Q HA -0.252 4.090 4.340 0.003 0.000 0.201 872 Q C 2.028 178.045 176.000 0.027 0.000 0.972 872 Q CA 1.728 57.533 55.803 0.004 0.000 0.847 872 Q CB -0.066 28.612 28.738 -0.102 0.000 0.903 872 Q HN 0.605 nan 8.270 nan 0.000 0.433 873 E N -0.645 119.576 120.200 0.034 0.000 2.152 873 E HA -0.143 4.208 4.350 0.003 0.000 0.192 873 E C 1.871 178.535 176.600 0.107 0.000 0.983 873 E CA 1.124 57.560 56.400 0.061 0.000 0.818 873 E CB -0.039 29.692 29.700 0.052 0.000 0.758 873 E HN 0.483 nan 8.360 nan 0.000 0.467 874 C N 0.285 119.662 119.300 0.129 0.000 2.413 874 C HA -0.132 4.330 4.460 0.003 0.000 0.276 874 C C 2.328 177.441 174.990 0.205 0.000 1.248 874 C CA 0.408 59.562 59.018 0.226 0.000 1.742 874 C CB -0.825 27.115 27.740 0.334 0.000 2.017 874 C HN 0.438 nan 8.230 nan 0.000 0.481 875 L N 0.218 121.536 121.223 0.158 0.000 2.376 875 L HA -0.052 4.290 4.340 0.003 0.000 0.219 875 L C 2.352 179.278 176.870 0.094 0.000 1.133 875 L CA 1.500 56.410 54.840 0.118 0.000 0.816 875 L CB -0.699 41.421 42.059 0.102 0.000 0.933 875 L HN 0.427 nan 8.230 nan 0.000 0.449 876 Q N -1.032 118.825 119.800 0.096 0.000 2.403 876 Q HA 0.076 4.418 4.340 0.003 0.000 0.203 876 Q C 1.952 178.006 176.000 0.089 0.000 0.932 876 Q CA 0.071 55.925 55.803 0.086 0.000 0.945 876 Q CB 0.158 28.943 28.738 0.077 0.000 1.045 876 Q HN 0.500 nan 8.270 nan 0.000 0.511 877 L N -0.098 121.185 121.223 0.100 0.000 2.191 877 L HA -0.162 4.180 4.340 0.003 0.000 0.212 877 L C 2.355 179.247 176.870 0.036 0.000 1.103 877 L CA 0.849 55.739 54.840 0.084 0.000 0.769 877 L CB -0.562 41.546 42.059 0.082 0.000 0.908 877 L HN 0.255 nan 8.230 nan 0.000 0.438 878 A N 0.089 122.927 122.820 0.030 0.000 1.898 878 A HA -0.213 4.109 4.320 0.003 0.000 0.216 878 A C 1.889 179.480 177.584 0.012 0.000 1.181 878 A CA 1.789 53.825 52.037 -0.001 0.000 0.620 878 A CB -0.401 18.603 19.000 0.007 0.000 0.819 878 A HN 0.318 nan 8.150 nan 0.000 0.442 879 D N -0.594 119.830 120.400 0.039 0.000 2.104 879 D HA -0.204 4.438 4.640 0.003 0.000 0.194 879 D C 1.911 178.253 176.300 0.069 0.000 0.994 879 D CA 1.754 55.784 54.000 0.051 0.000 0.830 879 D CB -0.406 40.429 40.800 0.057 0.000 0.959 879 D HN 0.543 nan 8.370 nan 0.000 0.452 880 M N 0.262 119.902 119.600 0.067 0.000 2.132 880 M HA -0.147 4.335 4.480 0.003 0.000 0.263 880 M C 1.803 178.154 176.300 0.085 0.000 1.065 880 M CA 1.256 56.601 55.300 0.076 0.000 1.122 880 M CB 0.164 32.813 32.600 0.082 0.000 1.365 880 M HN -0.138 nan 8.290 nan 0.000 0.411 881 V N 0.062 120.001 119.914 0.043 0.000 2.591 881 V HA -0.142 3.980 4.120 0.003 0.000 0.249 881 V C 2.340 178.533 176.094 0.164 0.000 1.053 881 V CA 1.814 64.128 62.300 0.024 0.000 1.068 881 V CB -0.489 31.214 31.823 -0.200 0.000 0.689 881 V HN 0.736 nan 8.190 nan 0.000 0.462 882 S N -1.442 114.332 115.700 0.123 0.000 2.548 882 S HA 0.085 4.557 4.470 0.003 0.000 0.215 882 S C 1.147 175.868 174.600 0.202 0.000 0.976 882 S CA 0.282 58.553 58.200 0.118 0.000 0.908 882 S CB -0.104 63.052 63.200 -0.073 0.000 0.781 882 S HN 0.354 nan 8.310 nan 0.000 0.519 883 S N 1.789 117.618 115.700 0.215 0.000 2.563 883 S HA 0.027 4.499 4.470 0.003 0.000 0.294 883 S C 1.138 175.891 174.600 0.255 0.000 1.279 883 S CA -0.193 58.133 58.200 0.210 0.000 1.069 883 S CB 0.256 63.619 63.200 0.273 0.000 0.828 883 S HN 0.435 nan 8.310 nan 0.000 0.497 884 E N 3.917 124.219 120.200 0.170 0.000 2.427 884 E HA -0.035 4.317 4.350 0.003 0.000 0.196 884 E C 1.864 178.483 176.600 0.031 0.000 1.028 884 E CA 0.234 56.725 56.400 0.153 0.000 0.864 884 E CB 0.069 29.829 29.700 0.100 0.000 0.813 884 E HN 0.540 nan 8.360 nan 0.000 0.514 885 R N 0.246 120.710 120.500 -0.060 0.000 2.091 885 R HA -0.112 4.230 4.340 0.003 0.000 0.238 885 R C 1.704 177.726 176.300 -0.465 0.000 1.136 885 R CA 1.288 57.185 56.100 -0.338 0.000 0.959 885 R CB -0.382 29.575 30.300 -0.571 0.000 0.856 885 R HN 0.490 nan 8.270 nan 0.000 0.437 886 H N -0.949 118.155 119.070 0.056 0.000 3.091 886 H HA 0.248 4.806 4.556 0.004 0.000 0.249 886 H C 0.172 175.482 175.328 -0.031 0.000 0.985 886 H CA -0.246 55.823 56.048 0.036 0.000 1.177 886 H CB 0.768 30.566 29.762 0.060 0.000 1.456 886 H HN 0.000 nan 8.280 nan 0.000 0.467 887 K N 1.253 121.685 120.400 0.053 0.000 3.071 887 K HA -0.177 4.145 4.320 0.003 0.000 0.265 887 K C 0.959 177.327 176.600 -0.387 0.000 1.060 887 K CA 0.145 56.202 56.287 -0.383 0.000 0.767 887 K CB -1.676 30.568 32.500 -0.427 0.000 1.241 887 K HN 0.234 nan 8.250 nan 0.000 0.486 888 L N -0.109 121.093 121.223 -0.035 0.000 2.189 888 L HA -0.261 4.081 4.340 0.003 0.000 0.214 888 L C 2.338 179.284 176.870 0.126 0.000 1.097 888 L CA 2.017 56.903 54.840 0.075 0.000 0.764 888 L CB -0.632 41.519 42.059 0.154 0.000 0.900 888 L HN 0.501 nan 8.230 nan 0.000 0.436 889 Y N 0.070 120.436 120.300 0.110 0.000 2.274 889 Y HA -0.113 4.438 4.550 0.002 0.000 0.290 889 Y C 1.871 177.865 175.900 0.156 0.000 1.145 889 Y CA 0.511 58.641 58.100 0.051 0.000 1.203 889 Y CB -0.887 37.549 38.460 -0.041 0.000 0.984 889 Y HN 0.160 nan 8.280 nan 0.000 0.533 890 L N 0.528 121.554 121.223 -0.328 0.000 2.672 890 L HA 0.283 4.625 4.340 0.003 0.000 0.236 890 L C 0.666 177.540 176.870 0.007 0.000 1.186 890 L CA 0.101 54.892 54.840 -0.083 0.000 0.977 890 L CB -0.323 41.619 42.059 -0.195 0.000 1.203 890 L HN 0.229 nan 8.230 nan 0.000 0.448 891 V N -5.745 114.220 119.914 0.086 0.000 3.346 891 V HA 0.471 4.593 4.120 0.003 0.000 0.309 891 V C 0.168 176.287 176.094 0.042 0.000 1.457 891 V CA -0.228 62.102 62.300 0.050 0.000 1.069 891 V CB -0.929 30.892 31.823 -0.003 0.000 0.944 891 V HN 0.113 nan 8.190 nan 0.000 0.449 892 F N 2.571 122.528 119.950 0.012 0.000 2.399 892 F HA 0.716 5.245 4.527 0.002 0.000 0.334 892 F C 1.126 176.959 175.800 0.055 0.000 1.097 892 F CA -0.032 57.988 58.000 0.033 0.000 1.076 892 F CB 1.924 40.956 39.000 0.053 0.000 1.162 892 F HN 0.226 nan 8.300 nan 0.000 0.495 893 S N 2.714 118.534 115.700 0.201 0.000 2.617 893 S HA 0.246 4.718 4.470 0.003 0.000 0.269 893 S C 0.974 175.690 174.600 0.192 0.000 1.292 893 S CA -0.721 57.573 58.200 0.156 0.000 1.010 893 S CB 1.141 64.401 63.200 0.100 0.000 0.944 893 S HN 0.730 nan 8.310 nan 0.000 0.536 894 K N 0.537 121.017 120.400 0.134 0.000 2.211 894 K HA -0.135 4.187 4.320 0.003 0.000 0.204 894 K C 1.786 178.453 176.600 0.112 0.000 1.047 894 K CA 1.505 57.860 56.287 0.114 0.000 0.935 894 K CB -0.203 32.342 32.500 0.075 0.000 0.728 894 K HN 0.655 nan 8.250 nan 0.000 0.452 895 E N 1.163 121.427 120.200 0.107 0.000 2.106 895 E HA -0.154 4.197 4.350 0.003 0.000 0.192 895 E C 1.546 178.226 176.600 0.134 0.000 0.984 895 E CA 1.324 57.779 56.400 0.090 0.000 0.806 895 E CB 0.158 29.899 29.700 0.068 0.000 0.750 895 E HN 0.317 nan 8.360 nan 0.000 0.458 896 E N -0.266 120.074 120.200 0.233 0.000 2.158 896 E HA -0.065 4.286 4.350 0.003 0.000 0.191 896 E C 2.160 179.073 176.600 0.522 0.000 0.982 896 E CA 0.385 57.044 56.400 0.431 0.000 0.823 896 E CB -0.036 29.951 29.700 0.479 0.000 0.766 896 E HN 0.250 nan 8.360 nan 0.000 0.468 897 L N 0.871 122.313 121.223 0.365 0.000 2.083 897 L HA -0.164 4.178 4.340 0.003 0.000 0.209 897 L C 2.602 179.529 176.870 0.096 0.000 1.083 897 L CA 1.175 56.107 54.840 0.153 0.000 0.752 897 L CB -0.244 41.859 42.059 0.074 0.000 0.899 897 L HN 0.093 nan 8.230 nan 0.000 0.433 898 R N -0.104 120.452 120.500 0.094 0.000 2.062 898 R HA -0.182 4.160 4.340 0.003 0.000 0.231 898 R C 2.307 178.623 176.300 0.025 0.000 1.136 898 R CA 1.227 57.353 56.100 0.042 0.000 0.948 898 R CB -0.318 30.001 30.300 0.032 0.000 0.845 898 R HN 0.221 nan 8.270 nan 0.000 0.430 899 K N 0.968 121.386 120.400 0.029 0.000 2.089 899 K HA -0.216 4.106 4.320 0.003 0.000 0.210 899 K C 2.132 178.702 176.600 -0.050 0.000 1.048 899 K CA 1.460 57.700 56.287 -0.078 0.000 0.926 899 K CB -0.177 32.191 32.500 -0.219 0.000 0.714 899 K HN 0.025 nan 8.250 nan 0.000 0.448 900 L N 1.432 122.746 121.223 0.153 0.000 2.017 900 L HA -0.154 4.188 4.340 0.003 0.000 0.208 900 L C 2.022 178.887 176.870 -0.010 0.000 1.073 900 L CA 1.478 56.430 54.840 0.187 0.000 0.745 900 L CB -0.394 41.807 42.059 0.236 0.000 0.894 900 L HN 0.212 nan 8.230 nan 0.000 0.432 901 L N -0.587 120.629 121.223 -0.011 0.000 2.013 901 L HA -0.273 4.069 4.340 0.003 0.000 0.212 901 L C 2.746 179.590 176.870 -0.044 0.000 1.073 901 L CA 1.455 56.277 54.840 -0.031 0.000 0.753 901 L CB -0.883 41.164 42.059 -0.019 0.000 0.890 901 L HN 0.418 nan 8.230 nan 0.000 0.432 902 Q N 0.032 119.802 119.800 -0.050 0.000 2.167 902 Q HA -0.183 4.158 4.340 0.003 0.000 0.202 902 Q C 2.163 178.115 176.000 -0.080 0.000 0.970 902 Q CA 1.186 56.956 55.803 -0.054 0.000 0.855 902 Q CB -0.183 28.523 28.738 -0.054 0.000 0.911 902 Q HN 0.520 nan 8.270 nan 0.000 0.438 903 K N 0.504 120.813 120.400 -0.151 0.000 2.148 903 K HA -0.010 4.311 4.320 0.003 0.000 0.204 903 K C 2.111 178.568 176.600 -0.239 0.000 1.050 903 K CA 0.637 56.767 56.287 -0.262 0.000 0.942 903 K CB 0.061 32.240 32.500 -0.536 0.000 0.724 903 K HN 0.147 nan 8.250 nan 0.000 0.446 904 L N -0.014 121.108 121.223 -0.167 0.000 2.270 904 L HA -0.034 4.308 4.340 0.003 0.000 0.210 904 L C 2.546 179.455 176.870 0.065 0.000 1.104 904 L CA 0.511 55.349 54.840 -0.003 0.000 0.804 904 L CB -0.310 41.746 42.059 -0.006 0.000 0.937 904 L HN 0.171 nan 8.230 nan 0.000 0.450 905 R N 0.742 121.255 120.500 0.021 0.000 2.080 905 R HA -0.175 4.167 4.340 0.003 0.000 0.236 905 R C 2.067 178.401 176.300 0.058 0.000 1.137 905 R CA 1.525 57.643 56.100 0.031 0.000 0.943 905 R CB -0.039 30.266 30.300 0.008 0.000 0.846 905 R HN 0.281 nan 8.270 nan 0.000 0.431 906 E N 0.241 120.478 120.200 0.061 0.000 2.233 906 E HA -0.178 4.174 4.350 0.003 0.000 0.199 906 E C 1.882 178.615 176.600 0.222 0.000 1.004 906 E CA 1.459 57.918 56.400 0.099 0.000 0.819 906 E CB -0.120 29.602 29.700 0.037 0.000 0.738 906 E HN 0.320 nan 8.360 nan 0.000 0.478 907 S N 0.210 116.075 115.700 0.275 0.000 2.439 907 S HA 0.021 4.493 4.470 0.003 0.000 0.224 907 S C 2.107 176.765 174.600 0.097 0.000 1.029 907 S CA 0.331 58.742 58.200 0.351 0.000 0.946 907 S CB 0.206 63.728 63.200 0.535 0.000 0.797 907 S HN 0.142 nan 8.310 nan 0.000 0.504 908 S N 1.920 117.665 115.700 0.076 0.000 2.414 908 S HA 0.163 4.635 4.470 0.003 0.000 0.227 908 S C 1.733 176.319 174.600 -0.023 0.000 1.022 908 S CA 0.525 58.739 58.200 0.022 0.000 0.958 908 S CB -0.271 62.950 63.200 0.036 0.000 0.797 908 S HN 0.372 nan 8.310 nan 0.000 0.493 909 L N 0.228 121.441 121.223 -0.017 0.000 2.046 909 L HA -0.095 4.247 4.340 0.003 0.000 0.208 909 L C 2.431 179.239 176.870 -0.104 0.000 1.077 909 L CA 1.145 55.963 54.840 -0.037 0.000 0.747 909 L CB -0.504 41.550 42.059 -0.008 0.000 0.896 909 L HN 0.351 nan 8.230 nan 0.000 0.432 910 M N -0.421 119.059 119.600 -0.201 0.000 2.296 910 M HA -0.117 4.365 4.480 0.003 0.000 0.265 910 M C 2.008 178.053 176.300 -0.424 0.000 1.064 910 M CA 1.608 56.642 55.300 -0.444 0.000 1.109 910 M CB -0.243 31.744 32.600 -1.022 0.000 1.396 910 M HN 0.099 nan 8.290 nan 0.000 0.430 911 L N -1.615 119.441 121.223 -0.279 0.000 2.068 911 L HA -0.126 4.216 4.340 0.003 0.000 0.204 911 L C 2.101 178.922 176.870 -0.081 0.000 1.076 911 L CA 0.750 55.503 54.840 -0.146 0.000 0.753 911 L CB -0.597 41.424 42.059 -0.064 0.000 0.910 911 L HN 0.240 nan 8.230 nan 0.000 0.439 912 L N -0.322 120.864 121.223 -0.062 0.000 2.081 912 L HA -0.287 4.055 4.340 0.003 0.000 0.212 912 L C 2.156 179.002 176.870 -0.040 0.000 1.080 912 L CA 1.179 55.998 54.840 -0.034 0.000 0.754 912 L CB -0.657 41.388 42.059 -0.023 0.000 0.893 912 L HN 0.351 nan 8.230 nan 0.000 0.433 913 D N 0.004 120.365 120.400 -0.065 0.000 2.389 913 D HA -0.176 4.466 4.640 0.003 0.000 0.221 913 D C 1.528 177.802 176.300 -0.043 0.000 0.974 913 D CA 1.028 54.995 54.000 -0.057 0.000 0.923 913 D CB 0.220 40.969 40.800 -0.084 0.000 0.892 913 D HN 0.549 nan 8.370 nan 0.000 0.518 914 Q N -1.629 118.146 119.800 -0.040 0.000 2.189 914 Q HA 0.274 4.616 4.340 0.003 0.000 0.223 914 Q C 0.926 176.922 176.000 -0.007 0.000 0.828 914 Q CA 0.325 56.116 55.803 -0.020 0.000 0.967 914 Q CB 1.466 30.195 28.738 -0.016 0.000 1.139 914 Q HN 0.156 nan 8.270 nan 0.000 0.497 915 G N 1.579 110.375 108.800 -0.007 0.000 2.182 915 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 915 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 915 G C -0.288 174.618 174.900 0.010 0.000 1.042 915 G CA 0.047 45.149 45.100 0.003 0.000 0.775 915 G HN 0.203 nan 8.290 nan 0.000 0.501 916 L N -0.093 121.134 121.223 0.007 0.000 2.301 916 L HA 0.625 4.967 4.340 0.003 0.000 0.264 916 L C 0.520 177.406 176.870 0.027 0.000 1.016 916 L CA -1.141 53.711 54.840 0.019 0.000 0.821 916 L CB 1.294 43.355 42.059 0.003 0.000 1.346 916 L HN 0.306 nan 8.230 nan 0.000 0.429 917 D N -0.254 120.180 120.400 0.057 0.000 2.384 917 D HA 0.131 4.773 4.640 0.003 0.000 0.244 917 D C -2.158 174.177 176.300 0.057 0.000 1.251 917 D CA -1.605 52.436 54.000 0.069 0.000 0.961 917 D CB 0.088 40.952 40.800 0.107 0.000 1.116 917 D HN 0.146 nan 8.370 nan 0.000 0.484 918 P HA -0.055 nan 4.420 nan 0.000 0.221 918 P C 0.741 178.074 177.300 0.054 0.000 1.145 918 P CA 0.723 63.850 63.100 0.045 0.000 0.795 918 P CB 0.098 31.826 31.700 0.046 0.000 0.775 919 L N -2.228 119.049 121.223 0.091 0.000 2.628 919 L HA 0.397 4.739 4.340 0.003 0.000 0.229 919 L C 1.458 178.248 176.870 -0.133 0.000 1.137 919 L CA 0.685 55.574 54.840 0.080 0.000 0.909 919 L CB -1.105 41.114 42.059 0.267 0.000 1.137 919 L HN 0.086 nan 8.230 nan 0.000 0.470 920 G N -1.751 106.984 108.800 -0.108 0.000 2.132 920 G HA2 -0.318 3.644 3.960 0.003 0.000 0.228 920 G HA3 -0.318 3.644 3.960 0.003 0.000 0.228 920 G C 0.013 174.719 174.900 -0.323 0.000 1.000 920 G CA -0.135 44.843 45.100 -0.203 0.000 0.693 920 G HN 0.282 nan 8.290 nan 0.000 0.515 921 Y N -0.168 120.149 120.300 0.029 0.000 2.519 921 Y HA 0.668 5.220 4.550 0.003 0.000 0.324 921 Y C 0.914 176.825 175.900 0.018 0.000 1.214 921 Y CA -1.073 57.041 58.100 0.023 0.000 1.260 921 Y CB 0.741 39.212 38.460 0.019 0.000 1.311 921 Y HN 0.004 nan 8.280 nan 0.000 0.505 922 E N 0.973 121.291 120.200 0.197 0.000 2.371 922 E HA 0.256 4.608 4.350 0.003 0.000 0.257 922 E C -0.878 175.773 176.600 0.085 0.000 1.134 922 E CA -0.170 56.293 56.400 0.106 0.000 0.919 922 E CB 1.030 30.779 29.700 0.081 0.000 1.025 922 E HN 0.470 nan 8.360 nan 0.000 0.438 923 I N 2.407 123.010 120.570 0.056 0.000 2.361 923 I HA 0.297 4.469 4.170 0.003 0.000 0.282 923 I C 0.576 176.711 176.117 0.029 0.000 1.075 923 I CA 0.218 61.542 61.300 0.041 0.000 1.205 923 I CB 0.378 38.398 38.000 0.033 0.000 1.406 923 I HN 0.456 nan 8.210 nan 0.000 0.481 924 Q N 0.000 119.815 119.800 0.025 0.000 2.315 924 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 924 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 924 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 924 Q HN 0.000 nan 8.270 nan 0.000 0.481