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 2jiv_1_B DATA FIRST_RESID 699 DATA SEQUENCE PNQALLRILK ETEFKKIKVL GSGAFGTVYK GLWIPEGEKV KIPVAIKELR DATA SEQUENCE EATSPXANKE ILDEAYVMAS VDNPHVCRLL GICLTSTVQL IMQLMPFGXL DATA SEQUENCE LDYVREHKDN IGSQYLLNWC VQIAKGMNYL EDRRLVHRDL AARNVLVKTP DATA SEQUENCE QHVKITDFGL AKLXXXXXXX XXXXGGKVPI KWMALESILH RIYTHQSDVW DATA SEQUENCE SYGVTVWELM TFGSKPYDGI PASEISSILE KGERLPQPPI CTIDVYMIMV DATA SEQUENCE KCWMIDADSR PKFRELIIEF SKMARDPQRY LVIQ 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 699 P HA 0.000 nan 4.420 nan 0.000 0.216 699 P C 0.000 177.207 177.300 -0.154 0.000 1.155 699 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 699 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 700 N N 0.488 119.129 118.700 -0.098 0.000 2.395 700 N HA 0.413 5.269 4.740 0.193 0.000 0.246 700 N C 0.450 175.926 175.510 -0.057 0.000 1.246 700 N CA 1.239 54.238 53.050 -0.084 0.000 0.879 700 N CB -0.131 38.339 38.487 -0.029 0.000 1.098 700 N HN 0.957 nan 8.380 nan 0.000 0.444 701 Q N -0.018 119.778 119.800 -0.007 0.000 3.555 701 Q HA 0.208 4.664 4.340 0.193 0.000 0.401 701 Q C 0.594 176.668 176.000 0.124 0.000 1.052 701 Q CA 1.132 57.039 55.803 0.173 0.000 1.214 701 Q CB -1.082 27.780 28.738 0.206 0.000 1.150 701 Q HN 1.120 nan 8.270 nan 0.000 0.509 702 A N 2.055 124.976 122.820 0.168 0.000 1.962 702 A HA 0.569 5.005 4.320 0.193 0.000 0.202 702 A C 1.774 179.428 177.584 0.118 0.000 2.303 702 A CA 0.637 52.739 52.037 0.109 0.000 1.341 702 A CB 0.101 19.148 19.000 0.079 0.000 1.044 702 A HN 0.827 nan 8.150 nan 0.000 0.583 703 L N 0.097 121.394 121.223 0.124 0.000 2.062 703 L HA 0.180 4.636 4.340 0.193 0.000 0.202 703 L C 1.277 178.199 176.870 0.086 0.000 1.079 703 L CA 0.394 55.293 54.840 0.098 0.000 0.755 703 L CB -1.025 41.085 42.059 0.086 0.000 0.913 703 L HN 0.571 nan 8.230 nan 0.000 0.445 704 L N 2.225 123.495 121.223 0.077 0.000 2.776 704 L HA -0.129 4.327 4.340 0.193 0.000 0.283 704 L C 0.632 177.491 176.870 -0.018 0.000 1.194 704 L CA 0.632 55.458 54.840 -0.025 0.000 0.947 704 L CB -0.063 41.898 42.059 -0.164 0.000 1.255 704 L HN 0.189 nan 8.230 nan 0.000 0.481 705 R N 5.607 126.091 120.500 -0.026 0.000 2.230 705 R HA 0.299 4.755 4.340 0.193 0.000 0.337 705 R C -0.700 175.580 176.300 -0.033 0.000 1.063 705 R CA -0.901 55.214 56.100 0.025 0.000 0.935 705 R CB 0.522 30.891 30.300 0.116 0.000 1.121 705 R HN 0.600 nan 8.270 nan 0.000 0.486 706 I N 6.582 127.141 120.570 -0.017 0.000 2.396 706 I HA 0.132 4.418 4.170 0.193 0.000 0.289 706 I C 0.167 176.322 176.117 0.064 0.000 1.056 706 I CA -0.732 60.553 61.300 -0.025 0.000 1.365 706 I CB 0.740 38.716 38.000 -0.039 0.000 1.407 706 I HN 0.386 nan 8.210 nan 0.000 0.509 707 L N 5.642 126.923 121.223 0.097 0.000 2.334 707 L HA 0.618 5.074 4.340 0.193 0.000 0.273 707 L C 0.611 177.590 176.870 0.182 0.000 1.013 707 L CA -1.197 53.770 54.840 0.212 0.000 0.816 707 L CB 1.011 43.294 42.059 0.373 0.000 1.278 707 L HN 0.392 nan 8.230 nan 0.000 0.431 708 K N 0.423 120.884 120.400 0.102 0.000 2.990 708 K HA -0.045 4.391 4.320 0.193 0.000 0.348 708 K C 0.947 177.494 176.600 -0.089 0.000 1.055 708 K CA 0.615 56.909 56.287 0.012 0.000 1.075 708 K CB 0.108 32.595 32.500 -0.022 0.000 0.940 708 K HN 0.786 nan 8.250 nan 0.000 0.452 709 E N -0.169 119.910 120.200 -0.200 0.000 2.485 709 E HA 0.011 4.477 4.350 0.193 0.000 0.213 709 E C -0.206 176.083 176.600 -0.518 0.000 0.923 709 E CA 0.258 56.440 56.400 -0.363 0.000 1.054 709 E CB 0.676 30.285 29.700 -0.151 0.000 1.077 709 E HN 0.538 nan 8.360 nan 0.000 0.509 710 T N 0.097 114.450 114.554 -0.334 0.000 3.260 710 T HA 0.295 4.761 4.350 0.193 0.000 0.254 710 T C 0.643 175.211 174.700 -0.219 0.000 0.951 710 T CA -0.356 61.592 62.100 -0.253 0.000 0.918 710 T CB 0.410 69.199 68.868 -0.131 0.000 1.098 710 T HN 0.062 nan 8.240 nan 0.000 0.563 711 E N 0.694 120.683 120.200 -0.352 0.000 2.399 711 E HA 0.218 4.683 4.350 0.193 0.000 0.205 711 E C -0.208 176.487 176.600 0.157 0.000 0.906 711 E CA 0.260 56.642 56.400 -0.030 0.000 0.998 711 E CB 0.585 30.425 29.700 0.233 0.000 1.002 711 E HN 0.651 nan 8.360 nan 0.000 0.501 712 F N -0.037 120.024 119.950 0.185 0.000 2.579 712 F HA 0.627 5.273 4.527 0.200 0.000 0.324 712 F C -0.763 175.078 175.800 0.070 0.000 1.058 712 F CA -1.398 56.701 58.000 0.165 0.000 0.944 712 F CB 1.056 40.122 39.000 0.109 0.000 1.245 712 F HN -0.419 nan 8.300 nan 0.000 0.477 713 K N 1.745 122.300 120.400 0.259 0.000 2.675 713 K HA 0.258 4.694 4.320 0.193 0.000 0.224 713 K C -1.267 175.398 176.600 0.108 0.000 1.003 713 K CA -0.806 55.557 56.287 0.127 0.000 1.034 713 K CB 1.449 33.986 32.500 0.062 0.000 1.218 713 K HN 0.488 nan 8.250 nan 0.000 0.507 714 K N 2.365 122.817 120.400 0.086 0.000 2.578 714 K HA -0.098 4.338 4.320 0.193 0.000 0.279 714 K C 0.259 176.850 176.600 -0.015 0.000 0.983 714 K CA 0.606 56.888 56.287 -0.007 0.000 1.078 714 K CB 0.499 32.875 32.500 -0.207 0.000 0.852 714 K HN 0.468 nan 8.250 nan 0.000 0.490 715 I N 0.837 121.417 120.570 0.015 0.000 4.791 715 I HA 0.014 4.299 4.170 0.193 0.000 0.235 715 I C 0.687 176.821 176.117 0.029 0.000 1.007 715 I CA -0.192 61.122 61.300 0.023 0.000 1.764 715 I CB 0.239 38.265 38.000 0.044 0.000 1.526 715 I HN 0.605 nan 8.210 nan 0.000 0.462 716 K N 1.023 121.464 120.400 0.068 0.000 2.258 716 K HA 0.450 4.885 4.320 0.193 0.000 0.236 716 K C -1.019 175.689 176.600 0.180 0.000 1.008 716 K CA -0.423 55.918 56.287 0.090 0.000 0.869 716 K CB 2.241 34.777 32.500 0.061 0.000 1.171 716 K HN -0.023 nan 8.250 nan 0.000 0.447 717 V N 4.411 124.434 119.914 0.181 0.000 2.222 717 V HA 0.058 4.294 4.120 0.193 0.000 0.253 717 V C 1.572 177.700 176.094 0.057 0.000 1.210 717 V CA -0.253 62.168 62.300 0.202 0.000 1.079 717 V CB -0.026 31.904 31.823 0.179 0.000 1.265 717 V HN 0.829 nan 8.190 nan 0.000 0.494 718 L N 2.528 123.771 121.223 0.034 0.000 2.197 718 L HA -0.097 4.359 4.340 0.193 0.000 0.215 718 L C 1.231 178.080 176.870 -0.035 0.000 1.095 718 L CA 2.034 56.871 54.840 -0.005 0.000 0.764 718 L CB 0.061 42.111 42.059 -0.015 0.000 0.897 718 L HN 0.816 nan 8.230 nan 0.000 0.436 719 G N -4.020 104.733 108.800 -0.079 0.000 2.474 719 G HA2 0.339 4.414 3.960 0.193 0.000 0.234 719 G HA3 0.339 4.414 3.960 0.193 0.000 0.234 719 G C -0.355 174.461 174.900 -0.140 0.000 1.204 719 G CA 0.341 45.390 45.100 -0.086 0.000 0.939 719 G HN -0.085 nan 8.290 nan 0.000 0.491 720 S N -2.815 112.809 115.700 -0.127 0.000 5.689 720 S HA 0.560 5.146 4.470 0.193 0.000 0.127 720 S C 0.896 175.431 174.600 -0.107 0.000 1.086 720 S CA 1.622 59.740 58.200 -0.138 0.000 1.406 720 S CB 0.048 63.201 63.200 -0.077 0.000 2.070 720 S HN 2.570 nan 8.310 nan 0.000 0.631 721 G N 1.430 110.190 108.800 -0.067 0.000 2.601 721 G HA2 0.204 4.280 3.960 0.193 0.000 0.224 721 G HA3 0.204 4.280 3.960 0.193 0.000 0.224 721 G C 0.508 175.391 174.900 -0.028 0.000 1.171 721 G CA 0.458 45.527 45.100 -0.051 0.000 1.009 721 G HN 1.545 nan 8.290 nan 0.000 0.589 722 A N -3.179 119.639 122.820 -0.003 0.000 1.996 722 A HA 0.608 5.044 4.320 0.193 0.000 0.185 722 A C 1.419 179.023 177.584 0.033 0.000 1.803 722 A CA 1.546 53.583 52.037 -0.001 0.000 1.335 722 A CB 0.016 19.006 19.000 -0.016 0.000 1.486 722 A HN 1.379 nan 8.150 nan 0.000 0.408 723 F N 1.071 120.972 119.950 -0.082 0.000 2.754 723 F HA 0.483 5.127 4.527 0.196 0.000 0.297 723 F C 0.945 176.690 175.800 -0.092 0.000 1.122 723 F CA 0.427 58.377 58.000 -0.084 0.000 1.400 723 F CB 0.434 39.376 39.000 -0.097 0.000 1.117 723 F HN 0.340 nan 8.300 nan 0.000 0.587 724 G N -1.311 107.571 108.800 0.137 0.000 2.619 724 G HA2 0.437 4.513 3.960 0.193 0.000 0.305 724 G HA3 0.437 4.513 3.960 0.193 0.000 0.305 724 G C -1.476 173.371 174.900 -0.088 0.000 1.330 724 G CA -0.527 44.579 45.100 0.010 0.000 0.789 724 G HN -0.146 nan 8.290 nan 0.000 0.487 725 T N 0.805 115.242 114.554 -0.195 0.000 3.077 725 T HA 0.457 4.923 4.350 0.193 0.000 0.359 725 T C 0.011 174.227 174.700 -0.807 0.000 1.108 725 T CA -0.268 61.593 62.100 -0.398 0.000 1.170 725 T CB 1.166 69.843 68.868 -0.317 0.000 1.045 725 T HN 0.497 nan 8.240 nan 0.000 0.505 726 V N 3.434 123.016 119.914 -0.552 0.000 3.032 726 V HA 0.220 4.456 4.120 0.193 0.000 0.307 726 V C -0.545 175.134 176.094 -0.692 0.000 1.097 726 V CA 0.538 62.547 62.300 -0.485 0.000 1.191 726 V CB 0.090 31.764 31.823 -0.248 0.000 0.964 726 V HN 0.702 nan 8.190 nan 0.000 0.494 727 Y N 1.457 121.725 120.300 -0.054 0.000 2.615 727 Y HA 0.435 5.100 4.550 0.192 0.000 0.341 727 Y C 0.164 176.044 175.900 -0.033 0.000 1.089 727 Y CA -1.417 56.663 58.100 -0.034 0.000 1.049 727 Y CB 1.605 40.048 38.460 -0.028 0.000 1.296 727 Y HN 0.460 nan 8.280 nan 0.000 0.470 728 K N 1.356 121.859 120.400 0.172 0.000 2.847 728 K HA 0.463 4.899 4.320 0.193 0.000 0.213 728 K C 0.201 176.855 176.600 0.090 0.000 1.174 728 K CA -0.156 56.187 56.287 0.093 0.000 1.095 728 K CB -0.334 32.206 32.500 0.066 0.000 1.581 728 K HN 0.885 nan 8.250 nan 0.000 0.514 729 G N 0.911 109.768 108.800 0.096 0.000 2.525 729 G HA2 0.228 4.304 3.960 0.193 0.000 0.276 729 G HA3 0.228 4.304 3.960 0.193 0.000 0.276 729 G C -0.902 174.068 174.900 0.117 0.000 1.388 729 G CA -0.524 44.637 45.100 0.102 0.000 1.050 729 G HN 0.396 nan 8.290 nan 0.000 0.520 730 L N -0.693 120.625 121.223 0.160 0.000 2.529 730 L HA 0.371 4.827 4.340 0.193 0.000 0.258 730 L C -1.034 176.002 176.870 0.276 0.000 1.032 730 L CA -0.839 54.105 54.840 0.175 0.000 0.899 730 L CB 1.004 43.132 42.059 0.114 0.000 1.174 730 L HN 0.617 nan 8.230 nan 0.000 0.458 731 W N 6.610 127.966 121.300 0.093 0.000 2.257 731 W HA 0.303 5.073 4.660 0.183 0.000 0.337 731 W C -0.458 176.113 176.519 0.086 0.000 1.321 731 W CA -0.297 57.123 57.345 0.124 0.000 1.267 731 W CB 0.343 29.858 29.460 0.091 0.000 1.187 731 W HN 0.380 nan 8.180 nan 0.000 0.565 732 I N 9.139 129.723 120.570 0.025 0.000 2.719 732 I HA 0.095 4.381 4.170 0.193 0.000 0.275 732 I C -1.991 173.955 176.117 -0.284 0.000 1.228 732 I CA -1.833 59.358 61.300 -0.182 0.000 1.035 732 I CB 0.906 38.887 38.000 -0.031 0.000 1.286 732 I HN 0.118 nan 8.210 nan 0.000 0.531 733 P HA -0.164 nan 4.420 nan 0.000 0.272 733 P C -0.128 177.081 177.300 -0.151 0.000 1.194 733 P CA 0.386 63.239 63.100 -0.412 0.000 0.777 733 P CB 0.585 31.986 31.700 -0.499 0.000 0.814 734 E N 1.380 121.550 120.200 -0.050 0.000 2.152 734 E HA 0.340 4.806 4.350 0.193 0.000 0.285 734 E C 0.897 177.474 176.600 -0.039 0.000 1.043 734 E CA 0.114 56.497 56.400 -0.028 0.000 0.839 734 E CB -0.780 28.923 29.700 0.006 0.000 1.069 734 E HN 0.737 nan 8.360 nan 0.000 0.399 735 G N 3.606 112.379 108.800 -0.045 0.000 2.176 735 G HA2 -0.222 3.854 3.960 0.193 0.000 0.253 735 G HA3 -0.222 3.854 3.960 0.193 0.000 0.253 735 G C 0.380 175.248 174.900 -0.054 0.000 0.979 735 G CA 0.241 45.317 45.100 -0.040 0.000 0.641 735 G HN 0.549 nan 8.290 nan 0.000 0.530 736 E N 0.240 120.390 120.200 -0.082 0.000 4.127 736 E HA 0.646 5.112 4.350 0.193 0.000 0.334 736 E C 1.308 177.859 176.600 -0.082 0.000 1.483 736 E CA 0.371 56.710 56.400 -0.101 0.000 1.817 736 E CB 0.088 29.686 29.700 -0.170 0.000 1.406 736 E HN 0.529 nan 8.360 nan 0.000 0.813 737 K N -1.544 118.804 120.400 -0.087 0.000 2.722 737 K HA 0.276 4.711 4.320 0.193 0.000 0.174 737 K C -0.416 176.144 176.600 -0.066 0.000 1.173 737 K CA -0.140 56.109 56.287 -0.064 0.000 1.143 737 K CB 0.032 32.504 32.500 -0.047 0.000 0.850 737 K HN 0.146 nan 8.250 nan 0.000 0.477 738 V N -2.164 117.694 119.914 -0.094 0.000 3.141 738 V HA 0.634 4.870 4.120 0.193 0.000 0.312 738 V C -1.377 174.660 176.094 -0.095 0.000 1.157 738 V CA -1.093 61.157 62.300 -0.085 0.000 1.041 738 V CB 2.209 33.977 31.823 -0.092 0.000 1.071 738 V HN 0.172 nan 8.190 nan 0.000 0.441 739 K N 2.287 122.653 120.400 -0.056 0.000 2.521 739 K HA 0.650 5.086 4.320 0.193 0.000 0.248 739 K C -1.409 175.194 176.600 0.006 0.000 0.978 739 K CA -0.304 55.967 56.287 -0.027 0.000 0.947 739 K CB 1.573 34.073 32.500 0.000 0.000 1.165 739 K HN 0.634 nan 8.250 nan 0.000 0.445 740 I N 4.418 125.000 120.570 0.020 0.000 2.353 740 I HA 0.233 4.519 4.170 0.193 0.000 0.293 740 I C -2.284 173.952 176.117 0.198 0.000 0.992 740 I CA -2.307 59.063 61.300 0.117 0.000 1.268 740 I CB 1.304 39.416 38.000 0.186 0.000 1.387 740 I HN 0.270 nan 8.210 nan 0.000 0.478 741 P HA 0.227 nan 4.420 nan 0.000 0.291 741 P C -0.867 176.509 177.300 0.127 0.000 1.340 741 P CA -0.164 63.014 63.100 0.129 0.000 0.799 741 P CB 0.857 32.608 31.700 0.086 0.000 0.917 742 V N 1.749 121.731 119.914 0.114 0.000 3.234 742 V HA 0.844 5.079 4.120 0.193 0.000 0.317 742 V C 0.674 176.764 176.094 -0.006 0.000 1.147 742 V CA -1.120 61.197 62.300 0.028 0.000 1.037 742 V CB 1.465 33.252 31.823 -0.059 0.000 1.148 742 V HN 0.370 nan 8.190 nan 0.000 0.455 743 A N 0.630 123.412 122.820 -0.064 0.000 2.812 743 A HA 0.603 5.039 4.320 0.193 0.000 0.294 743 A C 0.165 177.689 177.584 -0.100 0.000 1.014 743 A CA -0.399 51.604 52.037 -0.057 0.000 1.024 743 A CB -0.808 18.155 19.000 -0.062 0.000 1.162 743 A HN 0.730 nan 8.150 nan 0.000 0.511 744 I N 0.582 121.076 120.570 -0.126 0.000 3.221 744 I HA -0.196 4.090 4.170 0.193 0.000 0.337 744 I C 0.619 176.687 176.117 -0.083 0.000 1.175 744 I CA 1.334 62.529 61.300 -0.175 0.000 1.488 744 I CB 0.356 38.266 38.000 -0.150 0.000 1.280 744 I HN 0.450 nan 8.210 nan 0.000 0.533 745 K N 5.671 125.990 120.400 -0.135 0.000 2.601 745 K HA 0.373 4.808 4.320 0.193 0.000 0.249 745 K C -1.002 175.540 176.600 -0.097 0.000 0.966 745 K CA -0.596 55.605 56.287 -0.142 0.000 0.827 745 K CB 1.094 33.472 32.500 -0.202 0.000 1.178 745 K HN 0.537 nan 8.250 nan 0.000 0.437 746 E N 3.545 123.738 120.200 -0.012 0.000 2.283 746 E HA 0.203 4.669 4.350 0.193 0.000 0.278 746 E C -0.833 175.759 176.600 -0.014 0.000 1.027 746 E CA -0.649 55.767 56.400 0.027 0.000 0.843 746 E CB 0.912 30.700 29.700 0.147 0.000 1.062 746 E HN 0.448 nan 8.360 nan 0.000 0.401 747 L N 3.819 125.030 121.223 -0.020 0.000 2.281 747 L HA 0.233 4.689 4.340 0.193 0.000 0.285 747 L C 1.731 178.648 176.870 0.079 0.000 1.074 747 L CA 0.249 55.089 54.840 0.000 0.000 0.817 747 L CB 1.005 43.034 42.059 -0.050 0.000 1.168 747 L HN 0.696 nan 8.230 nan 0.000 0.434 748 R N 3.225 123.816 120.500 0.153 0.000 2.205 748 R HA 0.026 4.482 4.340 0.193 0.000 0.221 748 R C 1.458 177.806 176.300 0.079 0.000 1.101 748 R CA 2.756 58.921 56.100 0.108 0.000 0.869 748 R CB -1.344 29.012 30.300 0.093 0.000 0.815 748 R HN 0.838 nan 8.270 nan 0.000 0.434 749 E N -4.721 115.532 120.200 0.088 0.000 2.628 749 E HA 0.544 5.010 4.350 0.193 0.000 0.275 749 E C 1.224 177.859 176.600 0.058 0.000 1.118 749 E CA 1.181 57.613 56.400 0.054 0.000 1.989 749 E CB -0.476 29.234 29.700 0.017 0.000 2.738 749 E HN 2.215 nan 8.360 nan 0.000 1.053 750 A N 1.208 124.023 122.820 -0.010 0.000 2.519 750 A HA -0.089 4.347 4.320 0.193 0.000 0.297 750 A C 0.790 178.366 177.584 -0.013 0.000 1.472 750 A CA 1.068 53.075 52.037 -0.050 0.000 0.739 750 A CB -2.690 16.297 19.000 -0.022 0.000 1.096 750 A HN 1.034 nan 8.150 nan 0.000 0.414 751 T N 0.607 115.151 114.554 -0.018 0.000 3.057 751 T HA 0.436 4.902 4.350 0.193 0.000 0.232 751 T C 1.397 176.091 174.700 -0.009 0.000 1.018 751 T CA 1.689 63.784 62.100 -0.008 0.000 1.506 751 T CB -0.611 68.251 68.868 -0.011 0.000 1.063 751 T HN 1.814 nan 8.240 nan 0.000 0.613 752 S N 2.907 118.607 115.700 -0.000 0.000 6.561 752 S HA 0.393 4.978 4.470 0.193 0.000 0.088 752 S C -1.741 172.864 174.600 0.007 0.000 1.257 752 S CA -0.697 57.504 58.200 0.000 0.000 1.327 752 S CB -0.542 62.655 63.200 -0.005 0.000 1.856 752 S HN 0.552 nan 8.310 nan 0.000 0.562 756 N N -0.248 118.457 118.700 0.010 0.000 2.414 756 N HA 0.039 4.894 4.740 0.193 0.000 0.189 756 N C 1.935 177.455 175.510 0.018 0.000 1.039 756 N CA 1.396 54.452 53.050 0.010 0.000 0.889 756 N CB -0.240 38.253 38.487 0.011 0.000 1.085 756 N HN 0.886 nan 8.380 nan 0.000 0.442 757 K N 0.212 120.624 120.400 0.021 0.000 2.117 757 K HA -0.251 4.184 4.320 0.193 0.000 0.215 757 K C 1.943 178.562 176.600 0.032 0.000 1.053 757 K CA 2.546 58.850 56.287 0.028 0.000 0.935 757 K CB -2.140 30.373 32.500 0.021 0.000 0.719 757 K HN 0.710 nan 8.250 nan 0.000 0.460 758 E N 0.798 121.011 120.200 0.022 0.000 2.479 758 E HA 0.285 4.750 4.350 0.193 0.000 0.193 758 E C 1.593 178.200 176.600 0.011 0.000 1.049 758 E CA 0.608 57.020 56.400 0.020 0.000 0.870 758 E CB -0.458 29.250 29.700 0.014 0.000 0.944 758 E HN 0.776 nan 8.360 nan 0.000 0.492 759 I N -2.731 117.843 120.570 0.007 0.000 3.030 759 I HA 0.169 4.455 4.170 0.193 0.000 0.270 759 I C 2.093 178.197 176.117 -0.022 0.000 1.211 759 I CA 0.485 61.778 61.300 -0.013 0.000 1.479 759 I CB -0.213 37.779 38.000 -0.014 0.000 1.105 759 I HN 0.198 nan 8.210 nan 0.000 0.447 760 L N 1.484 122.712 121.223 0.010 0.000 2.276 760 L HA 0.094 4.550 4.340 0.193 0.000 0.194 760 L C 2.000 178.931 176.870 0.103 0.000 1.099 760 L CA 1.420 56.272 54.840 0.020 0.000 0.800 760 L CB -0.500 41.604 42.059 0.075 0.000 0.994 760 L HN -0.028 nan 8.230 nan 0.000 0.475 761 D N -0.140 120.348 120.400 0.147 0.000 2.360 761 D HA -0.316 4.440 4.640 0.193 0.000 0.192 761 D C 1.908 178.282 176.300 0.123 0.000 1.025 761 D CA 1.772 55.862 54.000 0.151 0.000 0.903 761 D CB 0.047 40.890 40.800 0.071 0.000 0.900 761 D HN 0.372 nan 8.370 nan 0.000 0.452 762 E N 0.396 120.630 120.200 0.056 0.000 2.033 762 E HA 0.011 4.476 4.350 0.193 0.000 0.189 762 E C 1.950 178.550 176.600 0.001 0.000 0.979 762 E CA 1.376 57.787 56.400 0.017 0.000 0.802 762 E CB -0.486 29.197 29.700 -0.028 0.000 0.763 762 E HN 0.135 nan 8.360 nan 0.000 0.449 763 A N 0.235 123.022 122.820 -0.056 0.000 1.870 763 A HA -0.290 4.146 4.320 0.193 0.000 0.219 763 A C 2.209 179.748 177.584 -0.076 0.000 1.224 763 A CA 2.222 54.179 52.037 -0.133 0.000 0.650 763 A CB -1.560 17.306 19.000 -0.223 0.000 0.836 763 A HN 0.487 nan 8.150 nan 0.000 0.454 764 Y N -0.243 120.039 120.300 -0.029 0.000 2.002 764 Y HA -0.252 4.414 4.550 0.194 0.000 0.268 764 Y C 2.580 178.484 175.900 0.006 0.000 1.177 764 Y CA 1.851 59.946 58.100 -0.009 0.000 1.111 764 Y CB -1.082 37.376 38.460 -0.004 0.000 0.952 764 Y HN 0.075 nan 8.280 nan 0.000 0.491 765 V N 0.463 120.489 119.914 0.187 0.000 3.207 765 V HA -0.333 3.902 4.120 0.193 0.000 0.273 765 V C 1.867 178.036 176.094 0.124 0.000 1.182 765 V CA 1.413 63.784 62.300 0.118 0.000 1.186 765 V CB -0.763 31.107 31.823 0.078 0.000 0.801 765 V HN 0.474 nan 8.190 nan 0.000 0.548 766 M N -0.984 118.678 119.600 0.102 0.000 2.510 766 M HA 0.195 4.791 4.480 0.193 0.000 0.256 766 M C 1.856 178.245 176.300 0.147 0.000 1.132 766 M CA 1.083 56.454 55.300 0.119 0.000 1.105 766 M CB -0.065 32.496 32.600 -0.064 0.000 1.375 766 M HN 0.383 nan 8.290 nan 0.000 0.477 767 A N -0.996 121.893 122.820 0.115 0.000 2.390 767 A HA 0.160 4.596 4.320 0.193 0.000 0.232 767 A C 1.805 179.464 177.584 0.125 0.000 1.233 767 A CA 0.287 52.390 52.037 0.110 0.000 0.907 767 A CB -0.102 18.952 19.000 0.090 0.000 0.967 767 A HN 0.296 nan 8.150 nan 0.000 0.512 768 S N 0.270 116.049 115.700 0.131 0.000 2.575 768 S HA 0.151 4.737 4.470 0.193 0.000 0.215 768 S C 0.514 175.191 174.600 0.128 0.000 0.966 768 S CA 0.441 58.707 58.200 0.110 0.000 0.911 768 S CB -0.769 62.481 63.200 0.084 0.000 0.780 768 S HN 0.547 nan 8.310 nan 0.000 0.514 769 V N 0.924 120.932 119.914 0.156 0.000 2.406 769 V HA 0.570 4.806 4.120 0.193 0.000 0.272 769 V C -0.679 175.521 176.094 0.177 0.000 1.043 769 V CA -0.726 61.717 62.300 0.238 0.000 0.915 769 V CB 1.256 33.169 31.823 0.151 0.000 0.988 769 V HN 0.081 nan 8.190 nan 0.000 0.466 770 D N 3.926 124.416 120.400 0.151 0.000 3.018 770 D HA 0.261 5.017 4.640 0.193 0.000 0.331 770 D C -0.380 175.693 176.300 -0.378 0.000 1.334 770 D CA 0.256 54.214 54.000 -0.070 0.000 0.900 770 D CB 0.445 41.232 40.800 -0.021 0.000 1.059 770 D HN 0.700 nan 8.370 nan 0.000 0.498 771 N N 0.945 119.392 118.700 -0.421 0.000 2.240 771 N HA 0.261 5.117 4.740 0.193 0.000 0.302 771 N C -2.135 173.249 175.510 -0.211 0.000 1.106 771 N CA -1.779 50.950 53.050 -0.535 0.000 0.778 771 N CB 3.087 41.075 38.487 -0.832 0.000 1.431 771 N HN -0.282 nan 8.380 nan 0.000 0.479 772 P HA 0.021 nan 4.420 nan 0.000 0.223 772 P C -0.512 177.018 177.300 0.383 0.000 1.151 772 P CA 1.225 64.369 63.100 0.073 0.000 0.787 772 P CB 0.094 31.754 31.700 -0.066 0.000 0.788 773 H N -1.254 117.822 119.070 0.010 0.000 2.412 773 H HA 0.518 5.191 4.556 0.194 0.000 0.239 773 H C -0.600 174.697 175.328 -0.053 0.000 1.388 773 H CA -0.920 55.125 56.048 -0.005 0.000 1.148 773 H CB 0.015 29.787 29.762 0.018 0.000 1.637 773 H HN -0.222 nan 8.280 nan 0.000 0.542 774 V N 1.276 121.221 119.914 0.051 0.000 3.999 774 V HA -0.047 4.188 4.120 0.193 0.000 0.256 774 V C 0.203 176.333 176.094 0.061 0.000 0.895 774 V CA -0.953 61.332 62.300 -0.026 0.000 1.233 774 V CB 0.035 31.761 31.823 -0.163 0.000 0.783 774 V HN 0.672 nan 8.190 nan 0.000 0.493 775 C N 2.522 121.908 119.300 0.143 0.000 2.591 775 C HA 0.196 4.772 4.460 0.193 0.000 0.391 775 C C 0.967 176.107 174.990 0.249 0.000 1.324 775 C CA 0.245 59.354 59.018 0.152 0.000 1.675 775 C CB -0.644 27.169 27.740 0.121 0.000 2.600 775 C HN 0.939 nan 8.230 nan 0.000 0.609 776 R N 0.438 121.024 120.500 0.144 0.000 2.902 776 R HA 0.753 5.208 4.340 0.193 0.000 0.258 776 R C -1.081 175.245 176.300 0.043 0.000 1.071 776 R CA -0.904 55.282 56.100 0.144 0.000 1.024 776 R CB 0.596 30.956 30.300 0.099 0.000 1.184 776 R HN 0.587 nan 8.270 nan 0.000 0.492 777 L N 2.774 124.004 121.223 0.011 0.000 2.305 777 L HA 0.253 4.709 4.340 0.193 0.000 0.281 777 L C 0.221 177.041 176.870 -0.084 0.000 1.085 777 L CA 0.278 55.067 54.840 -0.084 0.000 0.813 777 L CB 1.407 43.395 42.059 -0.119 0.000 1.157 777 L HN 0.821 nan 8.230 nan 0.000 0.436 778 L N 3.067 124.204 121.223 -0.143 0.000 2.316 778 L HA 0.544 4.999 4.340 0.193 0.000 0.207 778 L C 0.635 177.380 176.870 -0.209 0.000 1.070 778 L CA 0.750 55.499 54.840 -0.151 0.000 0.820 778 L CB 0.246 42.184 42.059 -0.203 0.000 0.992 778 L HN 0.799 nan 8.230 nan 0.000 0.466 779 G N -0.692 107.941 108.800 -0.278 0.000 2.376 779 G HA2 0.349 4.424 3.960 0.193 0.000 0.302 779 G HA3 0.349 4.424 3.960 0.193 0.000 0.302 779 G C -1.353 173.360 174.900 -0.311 0.000 1.586 779 G CA -0.243 44.694 45.100 -0.273 0.000 0.907 779 G HN 0.095 nan 8.290 nan 0.000 0.655 780 I N -2.576 117.854 120.570 -0.234 0.000 3.516 780 I HA 0.928 5.214 4.170 0.193 0.000 0.297 780 I C -0.529 175.537 176.117 -0.084 0.000 1.139 780 I CA -1.461 59.713 61.300 -0.210 0.000 1.020 780 I CB 2.232 40.114 38.000 -0.196 0.000 1.341 780 I HN 0.822 nan 8.210 nan 0.000 0.490 781 C N 1.554 120.837 119.300 -0.029 0.000 2.919 781 C HA 0.645 5.221 4.460 0.193 0.000 0.337 781 C C 1.308 176.319 174.990 0.036 0.000 1.039 781 C CA -0.061 59.004 59.018 0.078 0.000 1.373 781 C CB -0.168 27.755 27.740 0.303 0.000 1.843 781 C HN 0.899 nan 8.230 nan 0.000 0.493 782 L N 4.583 125.811 121.223 0.007 0.000 1.944 782 L HA 0.125 4.581 4.340 0.193 0.000 0.218 782 L C 2.230 179.107 176.870 0.012 0.000 1.075 782 L CA 3.385 58.223 54.840 -0.003 0.000 0.767 782 L CB -2.067 39.988 42.059 -0.007 0.000 0.890 782 L HN 1.339 nan 8.230 nan 0.000 0.434 783 T N -2.334 112.230 114.554 0.017 0.000 9.189 783 T HA -0.368 4.098 4.350 0.193 0.000 0.277 783 T C 1.003 175.710 174.700 0.013 0.000 1.568 783 T CA 3.597 65.706 62.100 0.016 0.000 1.600 783 T CB -1.474 67.408 68.868 0.022 0.000 1.891 783 T HN 2.537 nan 8.240 nan 0.000 0.389 784 S N -0.276 115.433 115.700 0.015 0.000 2.809 784 S HA 0.582 5.168 4.470 0.193 0.000 0.248 784 S C 1.077 175.687 174.600 0.018 0.000 1.071 784 S CA 0.993 59.201 58.200 0.013 0.000 1.059 784 S CB 0.233 63.439 63.200 0.011 0.000 0.923 784 S HN 1.241 nan 8.310 nan 0.000 0.516 785 T N -3.914 110.653 114.554 0.021 0.000 3.336 785 T HA 0.270 4.736 4.350 0.193 0.000 0.273 785 T C 0.359 175.067 174.700 0.014 0.000 0.932 785 T CA 0.764 62.879 62.100 0.026 0.000 0.995 785 T CB -0.624 68.268 68.868 0.039 0.000 1.213 785 T HN 0.990 nan 8.240 nan 0.000 0.502 786 V N 3.267 123.184 119.914 0.005 0.000 6.177 786 V HA -0.155 4.081 4.120 0.193 0.000 0.277 786 V C -0.019 176.046 176.094 -0.049 0.000 0.580 786 V CA 0.879 63.165 62.300 -0.024 0.000 0.697 786 V CB -2.741 29.063 31.823 -0.031 0.000 0.575 786 V HN 1.074 nan 8.190 nan 0.000 0.569 787 Q N 2.151 121.923 119.800 -0.047 0.000 2.214 787 Q HA 0.829 5.285 4.340 0.193 0.000 0.251 787 Q C -0.787 175.109 176.000 -0.173 0.000 0.936 787 Q CA -1.123 54.628 55.803 -0.086 0.000 0.894 787 Q CB 2.400 31.115 28.738 -0.038 0.000 1.252 787 Q HN 0.551 nan 8.270 nan 0.000 0.448 788 L N 2.344 123.437 121.223 -0.217 0.000 2.334 788 L HA 0.628 5.084 4.340 0.193 0.000 0.273 788 L C -0.069 176.607 176.870 -0.324 0.000 1.013 788 L CA -0.746 53.929 54.840 -0.275 0.000 0.816 788 L CB 1.330 43.225 42.059 -0.272 0.000 1.278 788 L HN 0.801 nan 8.230 nan 0.000 0.431 789 I N -0.946 119.389 120.570 -0.391 0.000 3.170 789 I HA 0.916 5.202 4.170 0.193 0.000 0.312 789 I C -0.561 175.352 176.117 -0.341 0.000 1.085 789 I CA -0.789 60.255 61.300 -0.426 0.000 0.999 789 I CB 2.254 39.855 38.000 -0.666 0.000 1.233 789 I HN 0.566 nan 8.210 nan 0.000 0.467 790 M N 0.981 120.410 119.600 -0.285 0.000 2.860 790 M HA 0.144 4.740 4.480 0.193 0.000 0.270 790 M C -1.594 174.647 176.300 -0.099 0.000 0.988 790 M CA -0.590 54.597 55.300 -0.189 0.000 0.807 790 M CB 2.104 34.615 32.600 -0.148 0.000 1.708 790 M HN 0.698 nan 8.290 nan 0.000 0.558 791 Q N 1.427 121.208 119.800 -0.031 0.000 2.354 791 Q HA 0.103 4.559 4.340 0.193 0.000 0.310 791 Q C -0.682 175.331 176.000 0.021 0.000 1.104 791 Q CA 0.335 56.159 55.803 0.035 0.000 0.968 791 Q CB 0.472 29.246 28.738 0.059 0.000 1.251 791 Q HN 0.467 nan 8.270 nan 0.000 0.411 792 L N 2.871 124.121 121.223 0.045 0.000 2.313 792 L HA 0.156 4.612 4.340 0.193 0.000 0.282 792 L C -0.101 176.803 176.870 0.056 0.000 1.092 792 L CA 0.748 55.611 54.840 0.039 0.000 0.831 792 L CB 0.403 42.490 42.059 0.047 0.000 1.159 792 L HN 0.580 nan 8.230 nan 0.000 0.442 793 M N 7.918 127.552 119.600 0.057 0.000 2.385 793 M HA 0.245 4.840 4.480 0.193 0.000 0.346 793 M C -1.342 175.042 176.300 0.139 0.000 1.180 793 M CA -1.672 53.689 55.300 0.103 0.000 1.154 793 M CB 1.063 33.708 32.600 0.076 0.000 1.251 793 M HN 0.448 nan 8.290 nan 0.000 0.430 794 P HA -0.280 nan 4.420 nan 0.000 0.227 794 P C 0.912 178.223 177.300 0.018 0.000 1.141 794 P CA 2.083 65.199 63.100 0.027 0.000 0.964 794 P CB -0.083 31.587 31.700 -0.051 0.000 0.784 795 F N -0.973 119.006 119.950 0.049 0.000 2.154 795 F HA -0.091 4.437 4.527 0.002 0.000 0.301 795 F C 1.933 177.771 175.800 0.064 0.000 1.087 795 F CA 1.418 59.469 58.000 0.085 0.000 1.274 795 F CB -1.319 37.770 39.000 0.149 0.000 1.009 795 F HN 0.117 nan 8.300 nan 0.000 0.485 799 L N 1.281 122.516 121.223 0.020 0.000 2.011 799 L HA -0.296 4.160 4.340 0.193 0.000 0.225 799 L C 2.072 179.020 176.870 0.130 0.000 1.084 799 L CA 2.851 57.746 54.840 0.092 0.000 0.791 799 L CB -0.879 41.230 42.059 0.083 0.000 0.898 799 L HN 0.573 nan 8.230 nan 0.000 0.440 800 D N -2.325 118.140 120.400 0.108 0.000 2.218 800 D HA -0.263 4.493 4.640 0.193 0.000 0.204 800 D C 2.135 178.533 176.300 0.163 0.000 0.976 800 D CA 1.081 55.147 54.000 0.110 0.000 0.853 800 D CB -0.147 40.695 40.800 0.070 0.000 0.939 800 D HN 0.590 nan 8.370 nan 0.000 0.481 801 Y N 0.100 120.441 120.300 0.068 0.000 2.163 801 Y HA -0.131 4.519 4.550 0.166 0.000 0.288 801 Y C 1.968 177.982 175.900 0.189 0.000 1.136 801 Y CA 0.953 59.120 58.100 0.112 0.000 1.147 801 Y CB 0.179 38.622 38.460 -0.028 0.000 0.987 801 Y HN -0.183 nan 8.280 nan 0.000 0.509 802 V N 0.902 121.071 119.914 0.425 0.000 3.541 802 V HA -0.104 4.132 4.120 0.193 0.000 0.272 802 V C 1.536 177.799 176.094 0.282 0.000 1.215 802 V CA 1.280 63.822 62.300 0.402 0.000 1.176 802 V CB -0.667 31.409 31.823 0.421 0.000 0.854 802 V HN 0.348 nan 8.190 nan 0.000 0.496 803 R N -0.445 120.185 120.500 0.217 0.000 2.225 803 R HA 0.139 4.595 4.340 0.193 0.000 0.194 803 R C 1.868 178.188 176.300 0.033 0.000 0.949 803 R CA 0.250 56.428 56.100 0.130 0.000 1.088 803 R CB 0.249 30.620 30.300 0.119 0.000 1.106 803 R HN 0.503 nan 8.270 nan 0.000 0.566 804 E N -0.244 119.957 120.200 0.000 0.000 2.435 804 E HA -0.075 4.391 4.350 0.193 0.000 0.195 804 E C 0.148 176.493 176.600 -0.425 0.000 1.029 804 E CA 0.788 57.060 56.400 -0.214 0.000 0.865 804 E CB 0.240 29.759 29.700 -0.303 0.000 0.833 804 E HN 0.462 nan 8.360 nan 0.000 0.510 805 H N -0.560 118.451 119.070 -0.098 0.000 2.662 805 H HA 0.224 4.896 4.556 0.194 0.000 0.268 805 H C 0.772 175.930 175.328 -0.284 0.000 1.152 805 H CA -0.505 55.466 56.048 -0.128 0.000 1.072 805 H CB 0.424 30.155 29.762 -0.052 0.000 1.660 805 H HN -0.057 nan 8.280 nan 0.000 0.584 806 K N 0.585 120.843 120.400 -0.237 0.000 2.324 806 K HA -0.334 4.102 4.320 0.193 0.000 0.215 806 K C 0.415 175.937 176.600 -1.797 0.000 0.924 806 K CA 2.701 58.583 56.287 -0.675 0.000 0.953 806 K CB -0.345 32.027 32.500 -0.214 0.000 1.058 806 K HN 0.440 nan 8.250 nan 0.000 0.504 807 D N -0.419 119.504 120.400 -0.795 0.000 2.323 807 D HA -0.004 4.751 4.640 0.193 0.000 0.218 807 D C 0.429 176.604 176.300 -0.208 0.000 0.973 807 D CA 0.122 53.824 54.000 -0.495 0.000 0.890 807 D CB -0.118 40.620 40.800 -0.103 0.000 1.011 807 D HN 0.155 nan 8.370 nan 0.000 0.499 808 N N 1.550 120.184 118.700 -0.111 0.000 2.921 808 N HA -0.032 4.824 4.740 0.193 0.000 0.325 808 N C -0.478 175.069 175.510 0.061 0.000 1.194 808 N CA 0.616 53.681 53.050 0.026 0.000 1.184 808 N CB 0.098 38.639 38.487 0.090 0.000 1.433 808 N HN 0.294 nan 8.380 nan 0.000 0.539 809 I N 0.425 121.038 120.570 0.072 0.000 2.787 809 I HA 0.071 4.357 4.170 0.193 0.000 0.275 809 I C 0.655 176.891 176.117 0.198 0.000 1.371 809 I CA -0.504 60.873 61.300 0.127 0.000 0.949 809 I CB 0.987 39.058 38.000 0.119 0.000 1.407 809 I HN 0.149 nan 8.210 nan 0.000 0.557 810 G N 3.186 112.145 108.800 0.265 0.000 2.812 810 G HA2 -0.192 3.884 3.960 0.193 0.000 0.276 810 G HA3 -0.192 3.884 3.960 0.193 0.000 0.276 810 G C 1.110 176.043 174.900 0.056 0.000 0.430 810 G CA 0.644 45.806 45.100 0.104 0.000 1.143 810 G HN 0.760 nan 8.290 nan 0.000 0.215 811 S N 1.799 117.525 115.700 0.044 0.000 2.423 811 S HA -0.281 4.304 4.470 0.193 0.000 0.238 811 S C 1.996 176.602 174.600 0.011 0.000 1.028 811 S CA 1.785 60.016 58.200 0.052 0.000 1.000 811 S CB -0.175 63.051 63.200 0.044 0.000 0.797 811 S HN 0.783 nan 8.310 nan 0.000 0.487 812 Q N -0.287 119.475 119.800 -0.063 0.000 2.096 812 Q HA 0.001 4.457 4.340 0.193 0.000 0.197 812 Q C 1.696 177.571 176.000 -0.207 0.000 0.964 812 Q CA 0.869 56.599 55.803 -0.123 0.000 0.838 812 Q CB -0.285 28.341 28.738 -0.186 0.000 0.906 812 Q HN 0.532 nan 8.270 nan 0.000 0.444 813 Y N 0.400 120.507 120.300 -0.322 0.000 2.069 813 Y HA -0.318 4.351 4.550 0.197 0.000 0.278 813 Y C 1.864 177.154 175.900 -1.015 0.000 1.175 813 Y CA 1.656 59.338 58.100 -0.696 0.000 1.134 813 Y CB -0.584 37.452 38.460 -0.706 0.000 0.965 813 Y HN 0.131 nan 8.280 nan 0.000 0.498 814 L N -1.005 119.984 121.223 -0.390 0.000 1.955 814 L HA -0.278 4.178 4.340 0.193 0.000 0.213 814 L C 2.516 179.408 176.870 0.036 0.000 1.072 814 L CA 1.393 56.170 54.840 -0.105 0.000 0.755 814 L CB -1.191 40.951 42.059 0.139 0.000 0.888 814 L HN 0.168 nan 8.230 nan 0.000 0.432 815 L N -0.339 120.927 121.223 0.073 0.000 1.997 815 L HA -0.371 4.085 4.340 0.193 0.000 0.227 815 L C 2.602 179.567 176.870 0.158 0.000 1.087 815 L CA 1.732 56.685 54.840 0.189 0.000 0.797 815 L CB -0.756 41.397 42.059 0.156 0.000 0.902 815 L HN 0.474 nan 8.230 nan 0.000 0.441 816 N N -0.870 117.857 118.700 0.045 0.000 2.096 816 N HA -0.262 4.594 4.740 0.193 0.000 0.195 816 N C 1.536 177.146 175.510 0.166 0.000 1.017 816 N CA 1.832 54.919 53.050 0.061 0.000 0.870 816 N CB -0.301 38.160 38.487 -0.044 0.000 1.024 816 N HN 0.423 nan 8.380 nan 0.000 0.434 817 W N 1.321 122.643 121.300 0.037 0.000 2.338 817 W HA -0.118 4.664 4.660 0.202 0.000 0.304 817 W C 2.601 179.106 176.519 -0.024 0.000 1.212 817 W CA 0.093 57.428 57.345 -0.016 0.000 1.264 817 W CB -1.499 27.949 29.460 -0.020 0.000 1.142 817 W HN 0.130 nan 8.180 nan 0.000 0.512 818 C N -0.765 118.642 119.300 0.178 0.000 2.432 818 C HA -0.115 4.461 4.460 0.193 0.000 0.280 818 C C 2.727 177.665 174.990 -0.087 0.000 1.353 818 C CA 0.788 59.751 59.018 -0.091 0.000 1.766 818 C CB -1.403 26.069 27.740 -0.446 0.000 1.924 818 C HN 0.089 nan 8.230 nan 0.000 0.509 819 V N 0.460 120.399 119.914 0.042 0.000 2.283 819 V HA -0.215 4.021 4.120 0.193 0.000 0.243 819 V C 2.436 178.635 176.094 0.175 0.000 1.039 819 V CA 1.810 64.183 62.300 0.120 0.000 1.016 819 V CB -0.978 30.950 31.823 0.174 0.000 0.650 819 V HN 0.470 nan 8.190 nan 0.000 0.449 820 Q N 0.040 119.961 119.800 0.202 0.000 2.014 820 Q HA -0.203 4.253 4.340 0.193 0.000 0.207 820 Q C 2.179 178.349 176.000 0.284 0.000 0.993 820 Q CA 2.447 58.430 55.803 0.300 0.000 0.850 820 Q CB -0.439 28.197 28.738 -0.170 0.000 0.916 820 Q HN 0.580 nan 8.270 nan 0.000 0.417 821 I N 0.380 121.041 120.570 0.151 0.000 2.118 821 I HA -0.354 3.931 4.170 0.193 0.000 0.241 821 I C 2.319 178.500 176.117 0.106 0.000 1.070 821 I CA 1.195 62.586 61.300 0.151 0.000 1.327 821 I CB -0.562 37.591 38.000 0.254 0.000 1.034 821 I HN 0.241 nan 8.210 nan 0.000 0.405 822 A N -0.002 122.919 122.820 0.168 0.000 2.084 822 A HA -0.238 4.198 4.320 0.193 0.000 0.221 822 A C 2.352 179.956 177.584 0.034 0.000 1.161 822 A CA 1.660 53.735 52.037 0.062 0.000 0.653 822 A CB -0.453 18.632 19.000 0.143 0.000 0.802 822 A HN 0.349 nan 8.150 nan 0.000 0.457 823 K N -1.249 119.199 120.400 0.080 0.000 2.098 823 K HA -0.022 4.413 4.320 0.193 0.000 0.203 823 K C 2.228 178.815 176.600 -0.021 0.000 1.051 823 K CA 0.922 57.242 56.287 0.053 0.000 0.957 823 K CB -0.342 32.234 32.500 0.127 0.000 0.738 823 K HN 0.444 nan 8.250 nan 0.000 0.447 824 G N 1.436 110.259 108.800 0.038 0.000 2.414 824 G HA2 -0.225 3.851 3.960 0.193 0.000 0.215 824 G HA3 -0.225 3.851 3.960 0.193 0.000 0.215 824 G C 1.527 176.344 174.900 -0.139 0.000 1.188 824 G CA 0.404 45.508 45.100 0.006 0.000 0.783 824 G HN 0.075 nan 8.290 nan 0.000 0.537 825 M N 1.058 120.457 119.600 -0.337 0.000 2.082 825 M HA -0.128 4.467 4.480 0.193 0.000 0.258 825 M C 2.344 178.163 176.300 -0.802 0.000 1.069 825 M CA 1.187 56.096 55.300 -0.653 0.000 1.102 825 M CB -1.120 30.768 32.600 -1.187 0.000 1.336 825 M HN 0.282 nan 8.290 nan 0.000 0.404 826 N N 0.311 118.494 118.700 -0.861 0.000 2.192 826 N HA -0.231 4.625 4.740 0.193 0.000 0.188 826 N C 1.594 176.987 175.510 -0.195 0.000 1.013 826 N CA 1.381 54.169 53.050 -0.437 0.000 0.863 826 N CB -0.353 38.062 38.487 -0.119 0.000 0.990 826 N HN 0.410 nan 8.380 nan 0.000 0.430 827 Y N 1.575 121.715 120.300 -0.267 0.000 2.145 827 Y HA -0.098 4.568 4.550 0.193 0.000 0.286 827 Y C 2.299 178.082 175.900 -0.195 0.000 1.145 827 Y CA 1.371 59.353 58.100 -0.197 0.000 1.148 827 Y CB -0.640 37.708 38.460 -0.187 0.000 0.981 827 Y HN 0.016 nan 8.280 nan 0.000 0.507 828 L N 0.178 121.165 121.223 -0.393 0.000 2.012 828 L HA -0.261 4.194 4.340 0.193 0.000 0.210 828 L C 2.503 179.177 176.870 -0.326 0.000 1.073 828 L CA 2.236 56.826 54.840 -0.416 0.000 0.748 828 L CB -1.030 40.893 42.059 -0.227 0.000 0.891 828 L HN 0.307 nan 8.230 nan 0.000 0.431 829 E N 0.585 120.597 120.200 -0.313 0.000 2.086 829 E HA -0.299 4.167 4.350 0.193 0.000 0.200 829 E C 1.744 178.085 176.600 -0.431 0.000 1.012 829 E CA 1.909 57.990 56.400 -0.531 0.000 0.812 829 E CB 0.035 29.529 29.700 -0.343 0.000 0.743 829 E HN 0.350 nan 8.360 nan 0.000 0.453 830 D N -0.373 119.853 120.400 -0.290 0.000 2.182 830 D HA -0.124 4.631 4.640 0.193 0.000 0.201 830 D C 1.728 177.895 176.300 -0.221 0.000 0.986 830 D CA 0.725 54.601 54.000 -0.207 0.000 0.847 830 D CB 0.009 40.732 40.800 -0.128 0.000 0.942 830 D HN 0.112 nan 8.370 nan 0.000 0.467 831 R N -0.519 119.792 120.500 -0.315 0.000 2.299 831 R HA 0.112 4.568 4.340 0.193 0.000 0.197 831 R C 1.119 177.341 176.300 -0.130 0.000 0.971 831 R CA 0.829 56.775 56.100 -0.257 0.000 1.030 831 R CB -0.200 29.862 30.300 -0.397 0.000 0.932 831 R HN 0.117 nan 8.270 nan 0.000 0.477 832 R N 0.140 120.575 120.500 -0.109 0.000 3.854 832 R HA -0.146 4.309 4.340 0.193 0.000 0.352 832 R C -0.147 176.269 176.300 0.193 0.000 1.156 832 R CA 1.363 57.493 56.100 0.050 0.000 0.917 832 R CB -3.037 27.284 30.300 0.034 0.000 1.471 832 R HN 0.180 nan 8.270 nan 0.000 0.521 833 L N -0.112 121.224 121.223 0.189 0.000 2.352 833 L HA 0.903 5.358 4.340 0.193 0.000 0.269 833 L C 0.483 177.499 176.870 0.244 0.000 1.034 833 L CA -1.327 53.604 54.840 0.152 0.000 0.806 833 L CB 2.306 44.376 42.059 0.019 0.000 1.244 833 L HN 0.174 nan 8.230 nan 0.000 0.447 834 V N -0.555 119.404 119.914 0.074 0.000 2.588 834 V HA 0.214 4.450 4.120 0.193 0.000 0.304 834 V C 0.453 176.603 176.094 0.094 0.000 1.042 834 V CA -0.681 61.638 62.300 0.031 0.000 0.877 834 V CB 1.375 33.144 31.823 -0.090 0.000 0.996 834 V HN 0.732 nan 8.190 nan 0.000 0.425 835 H N 3.775 122.894 119.070 0.082 0.000 2.555 835 H HA 0.119 4.788 4.556 0.189 0.000 0.269 835 H C 1.357 176.714 175.328 0.048 0.000 0.988 835 H CA 0.549 56.659 56.048 0.103 0.000 1.178 835 H CB 0.221 30.061 29.762 0.131 0.000 1.373 835 H HN 0.695 nan 8.280 nan 0.000 0.588 836 R N 1.208 121.797 120.500 0.148 0.000 3.490 836 R HA -0.246 4.210 4.340 0.193 0.000 0.243 836 R C -0.626 175.727 176.300 0.089 0.000 1.017 836 R CA 1.295 57.367 56.100 -0.047 0.000 0.680 836 R CB -0.947 29.113 30.300 -0.399 0.000 1.056 836 R HN 0.482 nan 8.270 nan 0.000 0.484 837 D N -1.816 118.779 120.400 0.324 0.000 3.056 837 D HA 0.486 5.242 4.640 0.193 0.000 0.303 837 D C -1.525 174.865 176.300 0.150 0.000 1.195 837 D CA -0.145 54.032 54.000 0.295 0.000 0.721 837 D CB 0.602 41.545 40.800 0.239 0.000 1.276 837 D HN -0.031 nan 8.370 nan 0.000 0.452 838 L N -0.139 121.074 121.223 -0.016 0.000 3.940 838 L HA 0.604 5.060 4.340 0.193 0.000 0.220 838 L C -2.034 174.770 176.870 -0.110 0.000 1.024 838 L CA 0.406 55.117 54.840 -0.215 0.000 1.026 838 L CB 0.684 42.589 42.059 -0.257 0.000 1.482 838 L HN 1.216 nan 8.230 nan 0.000 0.390 839 A N 1.847 124.597 122.820 -0.116 0.000 2.597 839 A HA 0.626 5.062 4.320 0.193 0.000 0.302 839 A C 0.418 177.964 177.584 -0.064 0.000 0.942 839 A CA 0.201 52.173 52.037 -0.108 0.000 0.665 839 A CB -0.042 18.519 19.000 -0.732 0.000 1.293 839 A HN 2.027 nan 8.150 nan 0.000 0.415 840 A N 0.872 123.721 122.820 0.048 0.000 2.054 840 A HA -0.338 4.098 4.320 0.193 0.000 0.225 840 A C 1.932 179.493 177.584 -0.039 0.000 1.209 840 A CA 2.973 55.022 52.037 0.020 0.000 0.678 840 A CB -0.750 18.311 19.000 0.102 0.000 0.823 840 A HN 1.415 nan 8.150 nan 0.000 0.484 841 R N -1.140 119.313 120.500 -0.078 0.000 2.093 841 R HA 0.035 4.491 4.340 0.193 0.000 0.224 841 R C 0.736 176.988 176.300 -0.081 0.000 1.101 841 R CA 1.214 57.261 56.100 -0.090 0.000 0.979 841 R CB -0.543 29.672 30.300 -0.142 0.000 0.877 841 R HN 0.324 nan 8.270 nan 0.000 0.441 842 N N 0.819 119.469 118.700 -0.083 0.000 2.441 842 N HA 0.101 4.957 4.740 0.193 0.000 0.225 842 N C -1.364 174.167 175.510 0.035 0.000 1.208 842 N CA 0.206 53.255 53.050 -0.001 0.000 0.847 842 N CB 0.993 39.520 38.487 0.066 0.000 1.121 842 N HN -0.005 nan 8.380 nan 0.000 0.479 843 V N 1.484 121.384 119.914 -0.023 0.000 2.663 843 V HA 0.221 4.457 4.120 0.193 0.000 0.286 843 V C 0.097 176.129 176.094 -0.104 0.000 1.085 843 V CA -0.652 61.619 62.300 -0.048 0.000 0.916 843 V CB 0.801 32.576 31.823 -0.079 0.000 1.039 843 V HN 0.046 nan 8.190 nan 0.000 0.453 844 L N 5.319 126.490 121.223 -0.087 0.000 2.491 844 L HA 0.553 5.009 4.340 0.193 0.000 0.164 844 L C -0.126 176.635 176.870 -0.183 0.000 0.979 844 L CA -0.352 54.431 54.840 -0.095 0.000 1.124 844 L CB 0.068 42.092 42.059 -0.059 0.000 1.685 844 L HN 0.364 nan 8.230 nan 0.000 0.467 845 V N -0.409 119.410 119.914 -0.159 0.000 2.777 845 V HA 0.056 4.292 4.120 0.193 0.000 0.267 845 V C 0.409 176.347 176.094 -0.260 0.000 1.031 845 V CA -0.566 61.571 62.300 -0.272 0.000 0.921 845 V CB 1.385 33.020 31.823 -0.314 0.000 1.055 845 V HN 0.701 nan 8.190 nan 0.000 0.485 846 K N 2.635 122.859 120.400 -0.294 0.000 2.574 846 K HA 0.122 4.557 4.320 0.193 0.000 0.193 846 K C 0.204 176.603 176.600 -0.335 0.000 1.035 846 K CA 1.340 57.476 56.287 -0.251 0.000 0.982 846 K CB 0.124 32.423 32.500 -0.334 0.000 0.795 846 K HN 0.705 nan 8.250 nan 0.000 0.491 847 T N -0.989 113.249 114.554 -0.527 0.000 3.258 847 T HA 0.006 4.472 4.350 0.193 0.000 0.419 847 T C -2.705 171.790 174.700 -0.341 0.000 1.631 847 T CA -0.906 60.782 62.100 -0.687 0.000 1.040 847 T CB 0.861 69.558 68.868 -0.285 0.000 1.655 847 T HN -0.222 nan 8.240 nan 0.000 0.465 848 P HA -0.214 nan 4.420 nan 0.000 0.221 848 P C 1.209 178.653 177.300 0.240 0.000 1.153 848 P CA 1.581 64.648 63.100 -0.056 0.000 0.858 848 P CB 0.202 31.874 31.700 -0.046 0.000 0.783 849 Q N -3.217 116.695 119.800 0.186 0.000 2.384 849 Q HA 0.039 4.494 4.340 0.193 0.000 0.207 849 Q C 0.499 176.630 176.000 0.217 0.000 0.904 849 Q CA 0.335 56.263 55.803 0.208 0.000 0.933 849 Q CB 0.322 29.140 28.738 0.135 0.000 1.077 849 Q HN 0.497 nan 8.270 nan 0.000 0.522 850 H N 0.176 119.266 119.070 0.032 0.000 2.840 850 H HA 0.417 5.104 4.556 0.218 0.000 0.340 850 H C -1.387 173.862 175.328 -0.133 0.000 1.004 850 H CA -0.844 55.186 56.048 -0.030 0.000 1.288 850 H CB 1.591 31.344 29.762 -0.015 0.000 1.607 850 H HN -0.087 nan 8.280 nan 0.000 0.522 851 V N 2.236 122.060 119.914 -0.149 0.000 2.656 851 V HA 0.591 4.827 4.120 0.193 0.000 0.307 851 V C -0.727 175.145 176.094 -0.369 0.000 1.051 851 V CA -0.948 61.144 62.300 -0.346 0.000 0.893 851 V CB 1.901 33.464 31.823 -0.434 0.000 0.999 851 V HN 0.670 nan 8.190 nan 0.000 0.426 852 K N 3.449 123.681 120.400 -0.280 0.000 2.306 852 K HA 0.773 5.209 4.320 0.193 0.000 0.236 852 K C -1.121 175.450 176.600 -0.049 0.000 1.013 852 K CA -0.889 55.316 56.287 -0.137 0.000 0.857 852 K CB 2.645 35.072 32.500 -0.122 0.000 1.214 852 K HN 0.667 nan 8.250 nan 0.000 0.449 853 I N 0.796 121.394 120.570 0.046 0.000 2.577 853 I HA 0.368 4.654 4.170 0.193 0.000 0.305 853 I C 0.127 176.424 176.117 0.300 0.000 0.986 853 I CA -0.313 61.077 61.300 0.149 0.000 1.189 853 I CB 1.975 40.076 38.000 0.169 0.000 1.355 853 I HN 0.759 nan 8.210 nan 0.000 0.476 854 T N -1.549 113.208 114.554 0.339 0.000 2.647 854 T HA 0.337 4.803 4.350 0.193 0.000 0.295 854 T C -0.408 174.315 174.700 0.037 0.000 1.126 854 T CA -0.728 61.498 62.100 0.210 0.000 1.040 854 T CB 1.171 70.044 68.868 0.010 0.000 1.472 854 T HN 0.595 nan 8.240 nan 0.000 0.500 855 D N -0.044 120.169 120.400 -0.312 0.000 3.018 855 D HA -0.138 4.618 4.640 0.193 0.000 0.224 855 D C -0.048 175.945 176.300 -0.512 0.000 1.185 855 D CA 1.413 55.184 54.000 -0.381 0.000 0.858 855 D CB -1.642 39.051 40.800 -0.177 0.000 1.112 855 D HN 0.585 nan 8.370 nan 0.000 0.415 856 F N -2.321 117.334 119.950 -0.492 0.000 2.403 856 F HA 0.491 5.127 4.527 0.182 0.000 0.320 856 F C 1.899 177.451 175.800 -0.413 0.000 1.176 856 F CA -0.720 56.822 58.000 -0.762 0.000 1.206 856 F CB 0.147 38.834 39.000 -0.521 0.000 1.235 856 F HN -0.083 nan 8.300 nan 0.000 0.565 857 G N 0.906 109.640 108.800 -0.111 0.000 2.397 857 G HA2 -0.372 3.704 3.960 0.193 0.000 0.312 857 G HA3 -0.372 3.704 3.960 0.193 0.000 0.312 857 G C 0.677 175.462 174.900 -0.191 0.000 0.970 857 G CA 1.052 46.103 45.100 -0.081 0.000 0.770 857 G HN 0.864 nan 8.290 nan 0.000 0.513 858 L N -0.570 120.466 121.223 -0.312 0.000 2.418 858 L HA 0.574 5.030 4.340 0.193 0.000 0.218 858 L C 2.713 179.390 176.870 -0.320 0.000 1.125 858 L CA 2.059 56.663 54.840 -0.394 0.000 0.835 858 L CB -0.263 41.467 42.059 -0.549 0.000 0.953 858 L HN 0.278 nan 8.230 nan 0.000 0.454 859 A N 0.382 123.114 122.820 -0.147 0.000 1.840 859 A HA -0.142 4.293 4.320 0.193 0.000 0.214 859 A C 2.149 179.756 177.584 0.039 0.000 1.198 859 A CA 1.554 53.622 52.037 0.053 0.000 0.608 859 A CB -0.517 18.445 19.000 -0.063 0.000 0.839 859 A HN 0.442 nan 8.150 nan 0.000 0.443 860 K N 0.143 120.511 120.400 -0.053 0.000 2.144 860 K HA -0.183 4.252 4.320 0.193 0.000 0.209 860 K C 1.317 177.923 176.600 0.009 0.000 1.047 860 K CA 1.658 57.926 56.287 -0.031 0.000 0.927 860 K CB -2.397 30.081 32.500 -0.037 0.000 0.716 860 K HN 0.554 nan 8.250 nan 0.000 0.454 874 G N 1.034 109.794 108.800 -0.067 0.000 3.912 874 G HA2 0.051 4.127 3.960 0.193 0.000 0.203 874 G HA3 0.051 4.127 3.960 0.193 0.000 0.203 874 G C 0.760 175.631 174.900 -0.049 0.000 1.112 874 G CA -0.090 44.980 45.100 -0.050 0.000 0.871 874 G HN 0.589 nan 8.290 nan 0.000 0.549 875 K N 2.087 122.446 120.400 -0.067 0.000 2.732 875 K HA 0.118 4.554 4.320 0.193 0.000 0.206 875 K C 1.441 178.014 176.600 -0.046 0.000 0.992 875 K CA 0.078 56.331 56.287 -0.057 0.000 1.035 875 K CB -0.662 31.791 32.500 -0.079 0.000 0.843 875 K HN 0.401 nan 8.250 nan 0.000 0.488 876 V N -1.162 118.733 119.914 -0.033 0.000 3.923 876 V HA 0.038 4.274 4.120 0.193 0.000 0.292 876 V C -2.147 173.973 176.094 0.045 0.000 1.070 876 V CA -0.974 61.328 62.300 0.002 0.000 1.103 876 V CB -0.153 31.689 31.823 0.033 0.000 1.175 876 V HN 0.163 nan 8.190 nan 0.000 0.471 877 P HA 0.507 nan 4.420 nan 0.000 0.195 877 P C 0.523 177.934 177.300 0.185 0.000 1.882 877 P CA -0.447 62.766 63.100 0.189 0.000 1.111 877 P CB 0.191 32.015 31.700 0.206 0.000 1.795 878 I N -0.261 120.350 120.570 0.068 0.000 3.102 878 I HA -0.194 4.091 4.170 0.193 0.000 0.278 878 I C 1.508 177.559 176.117 -0.110 0.000 1.316 878 I CA 1.140 62.415 61.300 -0.042 0.000 1.425 878 I CB -0.615 37.329 38.000 -0.092 0.000 1.073 878 I HN 0.223 nan 8.210 nan 0.000 0.503 879 K N 0.197 120.602 120.400 0.009 0.000 2.099 879 K HA -0.029 4.407 4.320 0.193 0.000 0.203 879 K C 1.653 178.157 176.600 -0.161 0.000 1.047 879 K CA 0.850 57.029 56.287 -0.179 0.000 0.963 879 K CB -0.111 32.231 32.500 -0.263 0.000 0.759 879 K HN 0.433 nan 8.250 nan 0.000 0.451 880 W N 1.210 122.522 121.300 0.019 0.000 3.290 880 W HA 0.228 5.007 4.660 0.198 0.000 0.287 880 W C 0.344 176.874 176.519 0.018 0.000 1.288 880 W CA -0.293 57.095 57.345 0.071 0.000 1.725 880 W CB 0.008 29.526 29.460 0.096 0.000 1.103 880 W HN 0.000 nan 8.180 nan 0.000 0.670 881 M N -0.152 119.489 119.600 0.070 0.000 2.342 881 M HA 0.416 5.012 4.480 0.193 0.000 0.332 881 M C 0.741 176.648 176.300 -0.655 0.000 1.166 881 M CA -0.233 54.993 55.300 -0.124 0.000 1.086 881 M CB 1.196 33.752 32.600 -0.073 0.000 1.541 881 M HN -0.259 nan 8.290 nan 0.000 0.462 882 A N 1.820 124.162 122.820 -0.797 0.000 2.251 882 A HA 0.349 4.784 4.320 0.193 0.000 0.278 882 A C 0.898 177.784 177.584 -1.164 0.000 1.206 882 A CA -0.395 50.686 52.037 -1.592 0.000 0.822 882 A CB 0.163 18.784 19.000 -0.632 0.000 1.187 882 A HN 1.028 nan 8.150 nan 0.000 0.504 883 L N -0.735 119.825 121.223 -1.105 0.000 2.049 883 L HA -0.078 4.378 4.340 0.193 0.000 0.203 883 L C 2.820 179.528 176.870 -0.272 0.000 1.074 883 L CA 1.788 56.326 54.840 -0.502 0.000 0.749 883 L CB -0.530 41.391 42.059 -0.230 0.000 0.907 883 L HN 0.999 nan 8.230 nan 0.000 0.439 884 E N -0.607 119.453 120.200 -0.233 0.000 2.160 884 E HA -0.214 4.252 4.350 0.193 0.000 0.195 884 E C 1.816 178.289 176.600 -0.213 0.000 0.991 884 E CA 1.751 58.023 56.400 -0.212 0.000 0.810 884 E CB -0.490 29.065 29.700 -0.241 0.000 0.742 884 E HN 0.387 nan 8.360 nan 0.000 0.466 885 S N 0.749 116.250 115.700 -0.332 0.000 2.453 885 S HA 0.098 4.684 4.470 0.193 0.000 0.231 885 S C 2.040 176.440 174.600 -0.334 0.000 1.005 885 S CA 0.646 58.559 58.200 -0.478 0.000 0.949 885 S CB -0.123 62.736 63.200 -0.567 0.000 0.774 885 S HN 0.287 nan 8.310 nan 0.000 0.510 886 I N 0.183 120.598 120.570 -0.258 0.000 2.584 886 I HA -0.029 4.257 4.170 0.193 0.000 0.255 886 I C 1.503 177.549 176.117 -0.117 0.000 1.145 886 I CA 0.711 61.898 61.300 -0.187 0.000 1.462 886 I CB -0.125 37.737 38.000 -0.230 0.000 1.102 886 I HN 0.245 nan 8.210 nan 0.000 0.433 887 L N 0.036 121.230 121.223 -0.048 0.000 2.185 887 L HA -0.017 4.438 4.340 0.193 0.000 0.198 887 L C 1.667 178.477 176.870 -0.100 0.000 1.079 887 L CA 1.692 56.498 54.840 -0.056 0.000 0.780 887 L CB -1.110 40.934 42.059 -0.024 0.000 0.955 887 L HN 0.211 nan 8.230 nan 0.000 0.462 888 H N -0.990 118.007 119.070 -0.123 0.000 2.524 888 H HA 0.355 5.027 4.556 0.193 0.000 0.299 888 H C -0.103 175.147 175.328 -0.130 0.000 1.074 888 H CA -0.796 55.191 56.048 -0.102 0.000 1.115 888 H CB -0.530 29.183 29.762 -0.082 0.000 1.522 888 H HN 0.001 nan 8.280 nan 0.000 0.543 889 R N 0.805 121.271 120.500 -0.056 0.000 2.747 889 R HA -0.171 4.284 4.340 0.193 0.000 0.236 889 R C -0.893 175.272 176.300 -0.225 0.000 0.819 889 R CA 0.307 56.305 56.100 -0.170 0.000 0.575 889 R CB -1.644 28.639 30.300 -0.028 0.000 1.219 889 R HN 0.450 nan 8.270 nan 0.000 0.518 890 I N 1.946 122.304 120.570 -0.354 0.000 2.362 890 I HA 0.230 4.516 4.170 0.193 0.000 0.289 890 I C -0.478 175.387 176.117 -0.419 0.000 0.994 890 I CA -0.697 60.449 61.300 -0.257 0.000 1.158 890 I CB 1.086 38.988 38.000 -0.164 0.000 1.315 890 I HN 0.076 nan 8.210 nan 0.000 0.451 891 Y N 4.906 125.196 120.300 -0.017 0.000 2.328 891 Y HA 0.511 5.178 4.550 0.194 0.000 0.333 891 Y C 0.547 176.412 175.900 -0.059 0.000 0.958 891 Y CA -0.619 57.468 58.100 -0.021 0.000 1.167 891 Y CB 1.770 40.225 38.460 -0.009 0.000 1.151 891 Y HN 0.546 nan 8.280 nan 0.000 0.470 892 T N -3.050 111.544 114.554 0.067 0.000 2.669 892 T HA 0.329 4.795 4.350 0.193 0.000 0.283 892 T C 0.288 174.954 174.700 -0.056 0.000 1.019 892 T CA -0.641 61.424 62.100 -0.059 0.000 1.039 892 T CB 1.085 69.960 68.868 0.011 0.000 1.374 892 T HN 0.595 nan 8.240 nan 0.000 0.523 893 H N 0.080 119.244 119.070 0.156 0.000 2.482 893 H HA 0.084 4.755 4.556 0.192 0.000 0.286 893 H C 2.388 177.843 175.328 0.211 0.000 1.017 893 H CA 1.089 57.259 56.048 0.204 0.000 1.322 893 H CB 0.169 30.037 29.762 0.176 0.000 1.426 893 H HN 0.505 nan 8.280 nan 0.000 0.546 894 Q N 0.476 120.420 119.800 0.240 0.000 2.297 894 Q HA -0.074 4.381 4.340 0.193 0.000 0.204 894 Q C 2.147 178.255 176.000 0.180 0.000 0.962 894 Q CA 1.394 57.293 55.803 0.161 0.000 0.879 894 Q CB -0.156 28.652 28.738 0.117 0.000 0.947 894 Q HN 0.469 nan 8.270 nan 0.000 0.462 895 S N 1.099 116.912 115.700 0.188 0.000 2.388 895 S HA -0.117 4.469 4.470 0.193 0.000 0.223 895 S C 1.553 176.333 174.600 0.299 0.000 1.034 895 S CA 0.788 59.114 58.200 0.211 0.000 0.963 895 S CB -0.071 63.196 63.200 0.111 0.000 0.827 895 S HN 0.118 nan 8.310 nan 0.000 0.481 896 D N 1.250 121.836 120.400 0.310 0.000 2.190 896 D HA -0.079 4.677 4.640 0.193 0.000 0.200 896 D C 2.003 178.563 176.300 0.432 0.000 0.992 896 D CA 0.950 55.174 54.000 0.373 0.000 0.854 896 D CB -0.508 40.535 40.800 0.406 0.000 0.936 896 D HN 0.295 nan 8.370 nan 0.000 0.462 897 V N 0.644 120.759 119.914 0.334 0.000 2.282 897 V HA -0.241 3.995 4.120 0.193 0.000 0.249 897 V C 2.190 178.560 176.094 0.460 0.000 1.057 897 V CA 1.693 64.132 62.300 0.231 0.000 1.032 897 V CB -0.431 31.379 31.823 -0.021 0.000 0.645 897 V HN 0.410 nan 8.190 nan 0.000 0.447 898 W N 1.376 122.828 121.300 0.254 0.000 2.315 898 W HA -0.263 4.511 4.660 0.191 0.000 0.323 898 W C 2.715 179.407 176.519 0.289 0.000 1.233 898 W CA 2.639 60.160 57.345 0.294 0.000 1.267 898 W CB -1.036 28.529 29.460 0.175 0.000 1.160 898 W HN 0.435 nan 8.180 nan 0.000 0.474 899 S N -0.413 115.682 115.700 0.658 0.000 2.419 899 S HA -0.293 4.293 4.470 0.193 0.000 0.235 899 S C 1.520 176.424 174.600 0.508 0.000 1.019 899 S CA 1.620 60.142 58.200 0.536 0.000 0.982 899 S CB -1.170 62.275 63.200 0.409 0.000 0.789 899 S HN 0.455 nan 8.310 nan 0.000 0.490 900 Y N 2.674 123.192 120.300 0.363 0.000 2.220 900 Y HA 0.136 4.800 4.550 0.189 0.000 0.291 900 Y C 2.447 178.530 175.900 0.304 0.000 1.129 900 Y CA 0.886 59.164 58.100 0.296 0.000 1.161 900 Y CB -1.043 37.585 38.460 0.280 0.000 0.997 900 Y HN 0.197 nan 8.280 nan 0.000 0.522 901 G N -0.201 108.796 108.800 0.328 0.000 2.442 901 G HA2 -0.245 3.831 3.960 0.193 0.000 0.219 901 G HA3 -0.245 3.831 3.960 0.193 0.000 0.219 901 G C 1.556 176.755 174.900 0.497 0.000 1.141 901 G CA 1.649 46.947 45.100 0.330 0.000 0.763 901 G HN 0.380 nan 8.290 nan 0.000 0.554 902 V N 1.226 121.416 119.914 0.461 0.000 2.346 902 V HA -0.142 4.094 4.120 0.193 0.000 0.244 902 V C 3.122 179.437 176.094 0.368 0.000 1.037 902 V CA 2.201 64.692 62.300 0.318 0.000 1.029 902 V CB -1.216 30.627 31.823 0.034 0.000 0.663 902 V HN 0.448 nan 8.190 nan 0.000 0.454 903 T N 0.293 115.047 114.554 0.335 0.000 2.685 903 T HA -0.249 4.217 4.350 0.193 0.000 0.268 903 T C 1.906 176.708 174.700 0.169 0.000 1.034 903 T CA 1.802 64.070 62.100 0.281 0.000 1.149 903 T CB -0.628 68.335 68.868 0.159 0.000 0.860 903 T HN 0.274 nan 8.240 nan 0.000 0.449 904 V N -0.242 119.685 119.914 0.022 0.000 2.407 904 V HA -0.126 4.110 4.120 0.193 0.000 0.248 904 V C 2.079 178.267 176.094 0.156 0.000 1.055 904 V CA 1.434 63.734 62.300 0.000 0.000 1.049 904 V CB -0.668 31.061 31.823 -0.158 0.000 0.662 904 V HN 0.626 nan 8.190 nan 0.000 0.455 905 W N 1.682 123.030 121.300 0.081 0.000 2.329 905 W HA -0.261 4.513 4.660 0.191 0.000 0.324 905 W C 2.579 179.139 176.519 0.069 0.000 1.222 905 W CA 2.240 59.648 57.345 0.105 0.000 1.270 905 W CB -0.288 29.272 29.460 0.167 0.000 1.167 905 W HN 0.485 nan 8.180 nan 0.000 0.467 906 E N -0.331 120.200 120.200 0.553 0.000 2.396 906 E HA -0.246 4.220 4.350 0.193 0.000 0.200 906 E C 1.842 178.541 176.600 0.166 0.000 1.023 906 E CA 1.205 57.842 56.400 0.395 0.000 0.857 906 E CB -0.624 29.386 29.700 0.517 0.000 0.775 906 E HN 0.302 nan 8.360 nan 0.000 0.525 907 L N 0.785 122.086 121.223 0.129 0.000 2.034 907 L HA -0.024 4.431 4.340 0.193 0.000 0.203 907 L C 2.513 179.389 176.870 0.010 0.000 1.074 907 L CA 1.609 56.531 54.840 0.137 0.000 0.748 907 L CB -0.481 41.677 42.059 0.164 0.000 0.905 907 L HN 0.214 nan 8.230 nan 0.000 0.439 908 M N -1.263 118.242 119.600 -0.159 0.000 2.279 908 M HA -0.112 4.484 4.480 0.193 0.000 0.264 908 M C 1.868 177.651 176.300 -0.861 0.000 1.062 908 M CA 1.833 56.897 55.300 -0.393 0.000 1.099 908 M CB -1.423 31.015 32.600 -0.270 0.000 1.394 908 M HN 0.353 nan 8.290 nan 0.000 0.426 909 T N -1.641 112.481 114.554 -0.720 0.000 3.055 909 T HA 0.013 4.479 4.350 0.193 0.000 0.265 909 T C 0.107 174.554 174.700 -0.421 0.000 1.111 909 T CA -0.005 61.669 62.100 -0.710 0.000 1.118 909 T CB -0.346 68.018 68.868 -0.839 0.000 0.909 909 T HN 0.323 nan 8.240 nan 0.000 0.501 910 F N 1.188 121.129 119.950 -0.015 0.000 2.561 910 F HA 0.056 4.698 4.527 0.191 0.000 0.427 910 F C 1.373 177.226 175.800 0.089 0.000 1.139 910 F CA 0.253 58.296 58.000 0.071 0.000 1.360 910 F CB -2.194 36.847 39.000 0.069 0.000 1.972 910 F HN 0.442 nan 8.300 nan 0.000 0.767 911 G N -0.437 108.526 108.800 0.272 0.000 2.435 911 G HA2 -0.345 3.730 3.960 0.193 0.000 0.245 911 G HA3 -0.345 3.730 3.960 0.193 0.000 0.245 911 G C 0.588 175.635 174.900 0.245 0.000 1.073 911 G CA 0.422 45.669 45.100 0.245 0.000 0.638 911 G HN 1.191 nan 8.290 nan 0.000 0.521 912 S N 1.504 117.319 115.700 0.191 0.000 3.116 912 S HA 0.144 4.730 4.470 0.193 0.000 0.373 912 S C 0.695 175.509 174.600 0.356 0.000 1.193 912 S CA 1.194 59.516 58.200 0.204 0.000 0.972 912 S CB 0.174 63.402 63.200 0.048 0.000 0.671 912 S HN 0.668 nan 8.310 nan 0.000 0.488 913 K N 5.419 125.996 120.400 0.295 0.000 2.401 913 K HA 0.243 4.679 4.320 0.193 0.000 0.278 913 K C -2.355 174.334 176.600 0.148 0.000 1.018 913 K CA -1.781 54.650 56.287 0.240 0.000 0.981 913 K CB -0.256 32.343 32.500 0.166 0.000 0.933 913 K HN 0.270 nan 8.250 nan 0.000 0.477 914 P HA 0.142 nan 4.420 nan 0.000 0.280 914 P C -1.138 175.865 177.300 -0.495 0.000 1.386 914 P CA -0.379 62.319 63.100 -0.670 0.000 0.899 914 P CB 0.056 31.205 31.700 -0.918 0.000 1.098 915 Y N -0.310 119.722 120.300 -0.447 0.000 3.687 915 Y HA -0.185 4.480 4.550 0.192 0.000 0.231 915 Y C 0.505 176.313 175.900 -0.153 0.000 1.566 915 Y CA -0.090 57.830 58.100 -0.299 0.000 1.821 915 Y CB -1.920 36.338 38.460 -0.336 0.000 1.611 915 Y HN 0.409 nan 8.280 nan 0.000 0.625 916 D N 1.417 121.825 120.400 0.012 0.000 2.343 916 D HA 0.401 5.157 4.640 0.193 0.000 0.255 916 D C 1.147 177.476 176.300 0.049 0.000 1.187 916 D CA 1.454 55.484 54.000 0.050 0.000 0.875 916 D CB 1.258 42.103 40.800 0.075 0.000 1.136 916 D HN 0.867 nan 8.370 nan 0.000 0.469 917 G N 3.227 112.054 108.800 0.044 0.000 2.135 917 G HA2 -0.144 3.932 3.960 0.193 0.000 0.183 917 G HA3 -0.144 3.932 3.960 0.193 0.000 0.183 917 G C -0.077 174.840 174.900 0.027 0.000 1.004 917 G CA -0.077 45.044 45.100 0.036 0.000 0.677 917 G HN 0.551 nan 8.290 nan 0.000 0.512 918 I N 0.479 121.063 120.570 0.022 0.000 2.571 918 I HA 0.414 4.699 4.170 0.193 0.000 0.289 918 I C -2.489 173.613 176.117 -0.026 0.000 1.115 918 I CA -2.337 58.963 61.300 -0.000 0.000 1.045 918 I CB 2.712 40.714 38.000 0.004 0.000 1.238 918 I HN -0.168 nan 8.210 nan 0.000 0.424 919 P HA 0.152 nan 4.420 nan 0.000 0.269 919 P C 0.664 177.920 177.300 -0.074 0.000 1.263 919 P CA -0.075 63.001 63.100 -0.041 0.000 0.813 919 P CB 1.079 32.760 31.700 -0.032 0.000 0.868 920 A N 3.772 126.543 122.820 -0.081 0.000 2.082 920 A HA -0.326 4.110 4.320 0.193 0.000 0.224 920 A C 2.372 179.886 177.584 -0.116 0.000 1.179 920 A CA 2.626 54.591 52.037 -0.119 0.000 0.670 920 A CB -1.670 17.283 19.000 -0.078 0.000 0.817 920 A HN 0.536 nan 8.150 nan 0.000 0.475 921 S N -0.830 114.821 115.700 -0.082 0.000 2.447 921 S HA -0.085 4.500 4.470 0.193 0.000 0.233 921 S C 1.724 176.275 174.600 -0.083 0.000 1.006 921 S CA 1.493 59.649 58.200 -0.074 0.000 0.957 921 S CB -0.233 62.935 63.200 -0.053 0.000 0.773 921 S HN 0.745 nan 8.310 nan 0.000 0.507 922 E N -0.236 119.910 120.200 -0.090 0.000 2.415 922 E HA 0.157 4.623 4.350 0.193 0.000 0.197 922 E C 1.220 177.743 176.600 -0.129 0.000 1.007 922 E CA -0.211 56.135 56.400 -0.090 0.000 0.890 922 E CB 0.110 29.771 29.700 -0.064 0.000 0.891 922 E HN 0.382 nan 8.360 nan 0.000 0.496 923 I N 1.214 121.667 120.570 -0.195 0.000 2.300 923 I HA -0.314 3.971 4.170 0.193 0.000 0.252 923 I C 2.329 178.300 176.117 -0.243 0.000 1.119 923 I CA 1.351 62.462 61.300 -0.314 0.000 1.384 923 I CB -0.981 36.748 38.000 -0.450 0.000 1.062 923 I HN 0.066 nan 8.210 nan 0.000 0.426 924 S N -0.150 115.445 115.700 -0.174 0.000 2.325 924 S HA -0.134 4.451 4.470 0.193 0.000 0.213 924 S C 2.247 176.803 174.600 -0.074 0.000 1.031 924 S CA 1.649 59.773 58.200 -0.126 0.000 0.984 924 S CB -0.506 62.628 63.200 -0.110 0.000 0.939 924 S HN 0.447 nan 8.310 nan 0.000 0.438 925 S N 1.604 117.267 115.700 -0.062 0.000 2.441 925 S HA -0.082 4.504 4.470 0.193 0.000 0.242 925 S C 1.734 176.320 174.600 -0.023 0.000 1.018 925 S CA 1.397 59.576 58.200 -0.035 0.000 0.988 925 S CB -0.622 62.558 63.200 -0.034 0.000 0.778 925 S HN 0.528 nan 8.310 nan 0.000 0.498 926 I N 0.417 120.963 120.570 -0.040 0.000 2.202 926 I HA -0.161 4.124 4.170 0.193 0.000 0.242 926 I C 1.731 177.857 176.117 0.015 0.000 1.091 926 I CA 1.156 62.445 61.300 -0.019 0.000 1.368 926 I CB -0.126 37.845 38.000 -0.048 0.000 1.058 926 I HN 0.269 nan 8.210 nan 0.000 0.410 927 L N 0.369 121.600 121.223 0.012 0.000 2.049 927 L HA -0.179 4.276 4.340 0.193 0.000 0.203 927 L C 2.424 179.343 176.870 0.083 0.000 1.074 927 L CA 1.625 56.515 54.840 0.082 0.000 0.749 927 L CB -1.342 40.796 42.059 0.131 0.000 0.907 927 L HN 0.271 nan 8.230 nan 0.000 0.439 928 E N 0.430 120.660 120.200 0.051 0.000 2.339 928 E HA -0.287 4.179 4.350 0.193 0.000 0.201 928 E C 1.760 178.387 176.600 0.045 0.000 1.015 928 E CA 1.290 57.718 56.400 0.048 0.000 0.841 928 E CB 0.116 29.829 29.700 0.022 0.000 0.754 928 E HN 0.511 nan 8.360 nan 0.000 0.508 929 K N -0.913 119.512 120.400 0.042 0.000 1.991 929 K HA 0.041 4.477 4.320 0.193 0.000 0.208 929 K C 1.562 178.192 176.600 0.050 0.000 1.038 929 K CA 1.168 57.479 56.287 0.039 0.000 0.943 929 K CB 0.062 32.582 32.500 0.033 0.000 0.736 929 K HN 0.233 nan 8.250 nan 0.000 0.440 930 G N 1.054 109.893 108.800 0.064 0.000 4.251 930 G HA2 -0.073 4.003 3.960 0.193 0.000 0.221 930 G HA3 -0.073 4.003 3.960 0.193 0.000 0.221 930 G C -0.755 174.195 174.900 0.084 0.000 0.836 930 G CA -0.446 44.696 45.100 0.070 0.000 1.033 930 G HN 0.317 nan 8.290 nan 0.000 0.759 931 E N 0.475 120.731 120.200 0.093 0.000 2.320 931 E HA 0.892 5.357 4.350 0.193 0.000 0.264 931 E C -0.525 176.160 176.600 0.141 0.000 0.923 931 E CA -1.092 55.375 56.400 0.111 0.000 0.796 931 E CB 2.102 31.856 29.700 0.090 0.000 1.262 931 E HN 0.239 nan 8.360 nan 0.000 0.428 932 R N 0.540 121.140 120.500 0.167 0.000 2.741 932 R HA 0.313 4.768 4.340 0.193 0.000 0.274 932 R C -0.337 176.020 176.300 0.095 0.000 1.029 932 R CA -1.071 55.123 56.100 0.157 0.000 0.880 932 R CB 0.518 30.958 30.300 0.234 0.000 1.264 932 R HN 0.436 nan 8.270 nan 0.000 0.465 933 L N 1.495 122.556 121.223 -0.270 0.000 2.654 933 L HA -0.066 4.390 4.340 0.193 0.000 0.309 933 L C -1.963 175.058 176.870 0.252 0.000 1.267 933 L CA -0.323 54.249 54.840 -0.446 0.000 0.866 933 L CB -0.337 40.946 42.059 -1.294 0.000 1.108 933 L HN 0.231 nan 8.230 nan 0.000 0.516 934 P HA 0.149 nan 4.420 nan 0.000 0.281 934 P C -1.480 176.268 177.300 0.746 0.000 1.281 934 P CA -0.747 62.630 63.100 0.462 0.000 0.811 934 P CB 0.672 32.537 31.700 0.275 0.000 1.154 935 Q N 1.522 121.488 119.800 0.278 0.000 2.256 935 Q HA 0.342 4.798 4.340 0.193 0.000 0.254 935 Q C -2.277 173.733 176.000 0.017 0.000 0.916 935 Q CA -1.804 54.091 55.803 0.154 0.000 0.932 935 Q CB 0.134 28.497 28.738 -0.626 0.000 1.207 935 Q HN 0.222 nan 8.270 nan 0.000 0.426 936 P HA -0.064 nan 4.420 nan 0.000 0.276 936 P C -2.280 174.933 177.300 -0.145 0.000 1.286 936 P CA -0.444 62.510 63.100 -0.243 0.000 0.883 936 P CB -0.038 31.462 31.700 -0.332 0.000 1.125 937 P HA 0.220 nan 4.420 nan 0.000 0.260 937 P C 0.937 178.193 177.300 -0.074 0.000 1.222 937 P CA 0.323 63.369 63.100 -0.090 0.000 0.843 937 P CB 0.013 31.672 31.700 -0.068 0.000 1.159 938 I N -5.244 115.267 120.570 -0.098 0.000 3.941 938 I HA 0.238 4.524 4.170 0.193 0.000 0.321 938 I C 0.247 176.342 176.117 -0.038 0.000 1.284 938 I CA -0.022 61.245 61.300 -0.055 0.000 1.226 938 I CB -0.497 37.472 38.000 -0.051 0.000 1.045 938 I HN -0.306 nan 8.210 nan 0.000 0.420 939 C N 2.270 121.538 119.300 -0.053 0.000 2.644 939 C HA 0.342 4.918 4.460 0.193 0.000 0.417 939 C C 1.029 176.026 174.990 0.012 0.000 1.304 939 C CA 0.253 59.268 59.018 -0.004 0.000 2.035 939 C CB 0.151 27.903 27.740 0.021 0.000 2.673 939 C HN 0.434 nan 8.230 nan 0.000 0.602 940 T N 3.631 118.215 114.554 0.051 0.000 2.907 940 T HA 0.296 4.761 4.350 0.193 0.000 0.284 940 T C 1.356 176.090 174.700 0.056 0.000 1.004 940 T CA -0.413 61.722 62.100 0.057 0.000 1.063 940 T CB 0.782 69.731 68.868 0.135 0.000 0.992 940 T HN 0.496 nan 8.240 nan 0.000 0.483 941 I N 0.901 121.489 120.570 0.029 0.000 2.399 941 I HA -0.180 4.106 4.170 0.193 0.000 0.254 941 I C 1.942 178.088 176.117 0.047 0.000 1.146 941 I CA 1.358 62.675 61.300 0.027 0.000 1.412 941 I CB -0.444 37.558 38.000 0.003 0.000 1.076 941 I HN 0.565 nan 8.210 nan 0.000 0.432 942 D N 0.825 121.256 120.400 0.052 0.000 2.123 942 D HA -0.059 4.697 4.640 0.193 0.000 0.200 942 D C 2.483 178.734 176.300 -0.082 0.000 0.976 942 D CA 1.182 55.186 54.000 0.007 0.000 0.831 942 D CB 0.029 40.879 40.800 0.082 0.000 0.974 942 D HN 0.272 nan 8.370 nan 0.000 0.469 943 V N 0.794 120.669 119.914 -0.065 0.000 2.255 943 V HA -0.250 3.986 4.120 0.193 0.000 0.243 943 V C 2.238 178.302 176.094 -0.050 0.000 1.038 943 V CA 1.329 63.554 62.300 -0.125 0.000 1.008 943 V CB -0.666 31.131 31.823 -0.044 0.000 0.645 943 V HN 0.124 nan 8.190 nan 0.000 0.449 944 Y N 0.506 120.742 120.300 -0.107 0.000 2.069 944 Y HA -0.389 4.276 4.550 0.193 0.000 0.278 944 Y C 2.706 178.491 175.900 -0.193 0.000 1.175 944 Y CA 2.692 60.709 58.100 -0.139 0.000 1.134 944 Y CB -0.387 38.017 38.460 -0.094 0.000 0.965 944 Y HN 0.222 nan 8.280 nan 0.000 0.498 945 M N -0.648 118.975 119.600 0.039 0.000 2.128 945 M HA -0.311 4.284 4.480 0.193 0.000 0.253 945 M C 1.751 177.926 176.300 -0.209 0.000 1.079 945 M CA 2.148 57.414 55.300 -0.056 0.000 1.082 945 M CB -0.581 31.999 32.600 -0.034 0.000 1.335 945 M HN 0.415 nan 8.290 nan 0.000 0.401 946 I N 0.685 121.131 120.570 -0.207 0.000 2.110 946 I HA -0.277 4.009 4.170 0.193 0.000 0.236 946 I C 2.563 178.452 176.117 -0.380 0.000 1.068 946 I CA 1.591 62.763 61.300 -0.213 0.000 1.333 946 I CB -1.071 36.864 38.000 -0.109 0.000 1.054 946 I HN 0.476 nan 8.210 nan 0.000 0.402 947 M N -0.242 119.084 119.600 -0.455 0.000 2.147 947 M HA -0.317 4.278 4.480 0.193 0.000 0.253 947 M C 2.271 177.729 176.300 -1.404 0.000 1.075 947 M CA 2.068 56.909 55.300 -0.765 0.000 1.085 947 M CB -0.428 31.689 32.600 -0.805 0.000 1.305 947 M HN 0.067 nan 8.290 nan 0.000 0.409 948 V N -0.200 118.870 119.914 -1.407 0.000 2.255 948 V HA -0.346 3.890 4.120 0.193 0.000 0.247 948 V C 2.192 177.845 176.094 -0.735 0.000 1.051 948 V CA 2.192 63.760 62.300 -1.220 0.000 1.018 948 V CB -0.585 30.805 31.823 -0.722 0.000 0.641 948 V HN 0.419 nan 8.190 nan 0.000 0.445 949 K N -0.493 119.617 120.400 -0.484 0.000 2.097 949 K HA -0.276 4.160 4.320 0.193 0.000 0.214 949 K C 2.073 178.509 176.600 -0.274 0.000 1.052 949 K CA 2.440 58.557 56.287 -0.284 0.000 0.932 949 K CB -0.985 31.392 32.500 -0.206 0.000 0.716 949 K HN 0.628 nan 8.250 nan 0.000 0.455 950 C N -0.738 118.352 119.300 -0.350 0.000 2.413 950 C HA -0.129 4.446 4.460 0.193 0.000 0.277 950 C C 0.961 175.821 174.990 -0.218 0.000 1.228 950 C CA 0.234 59.128 59.018 -0.207 0.000 1.731 950 C CB -1.070 26.593 27.740 -0.128 0.000 2.042 950 C HN 0.528 nan 8.230 nan 0.000 0.468 951 W N 1.557 122.464 121.300 -0.655 0.000 1.317 951 W HA 0.431 5.205 4.660 0.191 0.000 0.492 951 W C -0.078 176.036 176.519 -0.675 0.000 0.581 951 W CA -0.219 56.416 57.345 -1.184 0.000 2.503 951 W CB -1.848 26.983 29.460 -1.049 0.000 1.157 951 W HN 0.372 nan 8.180 nan 0.000 0.299 952 M N 1.535 121.018 119.600 -0.195 0.000 2.190 952 M HA 0.173 4.769 4.480 0.193 0.000 0.312 952 M C 1.319 177.690 176.300 0.118 0.000 0.990 952 M CA -0.706 54.578 55.300 -0.026 0.000 0.927 952 M CB 2.434 35.013 32.600 -0.035 0.000 1.571 952 M HN -0.188 nan 8.290 nan 0.000 0.427 953 I N 0.367 121.036 120.570 0.165 0.000 2.074 953 I HA -0.272 4.013 4.170 0.193 0.000 0.238 953 I C 1.162 177.356 176.117 0.128 0.000 1.037 953 I CA 1.657 63.073 61.300 0.193 0.000 1.301 953 I CB -0.984 37.092 38.000 0.127 0.000 1.016 953 I HN 0.778 nan 8.210 nan 0.000 0.400 954 D N 1.949 122.395 120.400 0.077 0.000 2.619 954 D HA 0.124 4.880 4.640 0.193 0.000 0.238 954 D C 1.449 177.784 176.300 0.058 0.000 1.158 954 D CA 0.726 54.756 54.000 0.050 0.000 1.251 954 D CB 0.367 41.185 40.800 0.032 0.000 1.134 954 D HN 0.302 nan 8.370 nan 0.000 0.487 955 A N 3.347 126.214 122.820 0.078 0.000 1.916 955 A HA -0.343 4.092 4.320 0.193 0.000 0.224 955 A C 1.809 179.427 177.584 0.057 0.000 1.366 955 A CA 2.324 54.414 52.037 0.089 0.000 0.692 955 A CB -0.799 18.247 19.000 0.076 0.000 0.841 955 A HN 0.536 nan 8.150 nan 0.000 0.480 956 D N -0.900 119.525 120.400 0.040 0.000 2.417 956 D HA -0.067 4.688 4.640 0.193 0.000 0.225 956 D C 1.835 178.146 176.300 0.018 0.000 0.983 956 D CA 1.223 55.240 54.000 0.029 0.000 0.949 956 D CB -0.054 40.760 40.800 0.023 0.000 0.879 956 D HN 0.592 nan 8.370 nan 0.000 0.520 957 S N -0.714 114.997 115.700 0.018 0.000 2.502 957 S HA 0.092 4.678 4.470 0.193 0.000 0.215 957 S C 0.850 175.442 174.600 -0.012 0.000 1.009 957 S CA -0.542 57.659 58.200 0.002 0.000 0.908 957 S CB 0.323 63.525 63.200 0.003 0.000 0.801 957 S HN -0.038 nan 8.310 nan 0.000 0.505 958 R N 3.543 124.043 120.500 -0.001 0.000 2.404 958 R HA 0.249 4.705 4.340 0.193 0.000 0.315 958 R C -2.409 173.860 176.300 -0.052 0.000 1.032 958 R CA -1.607 54.479 56.100 -0.023 0.000 0.992 958 R CB 0.206 30.519 30.300 0.023 0.000 0.959 958 R HN 0.413 nan 8.270 nan 0.000 0.428 959 P HA -0.153 nan 4.420 nan 0.000 0.263 959 P C -0.508 176.705 177.300 -0.144 0.000 1.168 959 P CA 0.489 63.540 63.100 -0.082 0.000 0.759 959 P CB 0.646 32.303 31.700 -0.071 0.000 0.782 960 K N 2.103 122.438 120.400 -0.109 0.000 2.233 960 K HA 0.159 4.595 4.320 0.193 0.000 0.239 960 K C 1.422 177.897 176.600 -0.208 0.000 1.064 960 K CA -0.113 56.093 56.287 -0.135 0.000 0.884 960 K CB -0.156 32.336 32.500 -0.014 0.000 1.166 960 K HN 0.375 nan 8.250 nan 0.000 0.512 961 F N 0.807 120.731 119.950 -0.042 0.000 2.293 961 F HA -0.004 4.640 4.527 0.195 0.000 0.297 961 F C 2.466 178.246 175.800 -0.034 0.000 1.089 961 F CA 0.823 58.774 58.000 -0.080 0.000 1.377 961 F CB 0.017 38.947 39.000 -0.116 0.000 1.051 961 F HN 0.423 nan 8.300 nan 0.000 0.511 962 R N 0.828 121.415 120.500 0.145 0.000 2.080 962 R HA -0.189 4.267 4.340 0.193 0.000 0.236 962 R C 2.051 178.394 176.300 0.072 0.000 1.137 962 R CA 1.982 58.136 56.100 0.090 0.000 0.943 962 R CB -0.609 29.726 30.300 0.058 0.000 0.846 962 R HN 0.427 nan 8.270 nan 0.000 0.431 963 E N 0.483 120.712 120.200 0.049 0.000 2.478 963 E HA -0.128 4.338 4.350 0.193 0.000 0.198 963 E C 1.756 178.397 176.600 0.068 0.000 1.046 963 E CA 0.563 56.987 56.400 0.040 0.000 0.870 963 E CB -0.063 29.645 29.700 0.014 0.000 0.818 963 E HN 0.365 nan 8.360 nan 0.000 0.527 964 L N 0.552 121.827 121.223 0.087 0.000 2.270 964 L HA 0.049 4.505 4.340 0.193 0.000 0.210 964 L C 2.282 179.302 176.870 0.249 0.000 1.104 964 L CA 0.407 55.344 54.840 0.162 0.000 0.804 964 L CB 0.028 42.117 42.059 0.049 0.000 0.937 964 L HN 0.201 nan 8.230 nan 0.000 0.450 965 I N 0.289 120.966 120.570 0.180 0.000 2.286 965 I HA -0.279 4.007 4.170 0.193 0.000 0.245 965 I C 2.397 178.615 176.117 0.169 0.000 1.104 965 I CA 1.310 62.714 61.300 0.172 0.000 1.397 965 I CB -0.072 38.000 38.000 0.120 0.000 1.072 965 I HN 0.234 nan 8.210 nan 0.000 0.417 966 I N -0.939 119.703 120.570 0.120 0.000 2.233 966 I HA -0.188 4.098 4.170 0.193 0.000 0.243 966 I C 2.464 178.619 176.117 0.063 0.000 1.093 966 I CA 1.280 62.628 61.300 0.078 0.000 1.380 966 I CB -0.709 37.317 38.000 0.044 0.000 1.067 966 I HN 0.059 nan 8.210 nan 0.000 0.413 967 E N 1.727 121.967 120.200 0.068 0.000 2.086 967 E HA -0.227 4.239 4.350 0.193 0.000 0.200 967 E C 1.839 178.346 176.600 -0.155 0.000 1.012 967 E CA 2.099 58.466 56.400 -0.054 0.000 0.812 967 E CB -0.441 29.237 29.700 -0.037 0.000 0.743 967 E HN 0.619 nan 8.360 nan 0.000 0.453 968 F N -0.327 119.602 119.950 -0.035 0.000 2.335 968 F HA 0.032 4.677 4.527 0.196 0.000 0.296 968 F C 2.660 178.449 175.800 -0.018 0.000 1.091 968 F CA 0.976 58.956 58.000 -0.034 0.000 1.399 968 F CB -0.615 38.407 39.000 0.036 0.000 1.067 968 F HN 0.046 nan 8.300 nan 0.000 0.520 969 S N 0.279 116.085 115.700 0.177 0.000 2.419 969 S HA -0.174 4.411 4.470 0.193 0.000 0.233 969 S C 1.903 176.533 174.600 0.050 0.000 1.016 969 S CA 1.223 59.487 58.200 0.106 0.000 0.974 969 S CB -0.211 63.042 63.200 0.088 0.000 0.786 969 S HN 0.375 nan 8.310 nan 0.000 0.492 970 K N 0.709 121.114 120.400 0.009 0.000 2.063 970 K HA 0.157 4.593 4.320 0.193 0.000 0.204 970 K C 2.292 178.877 176.600 -0.024 0.000 1.039 970 K CA 1.293 57.572 56.287 -0.014 0.000 0.957 970 K CB -0.432 32.044 32.500 -0.039 0.000 0.764 970 K HN 0.461 nan 8.250 nan 0.000 0.447 971 M N 1.244 120.751 119.600 -0.155 0.000 2.426 971 M HA -0.088 4.507 4.480 0.193 0.000 0.261 971 M C 2.168 178.482 176.300 0.024 0.000 1.068 971 M CA 1.355 56.511 55.300 -0.239 0.000 1.066 971 M CB -0.640 31.479 32.600 -0.802 0.000 1.399 971 M HN 0.104 nan 8.290 nan 0.000 0.449 972 A N 0.894 123.730 122.820 0.026 0.000 2.172 972 A HA -0.050 4.386 4.320 0.193 0.000 0.216 972 A C 2.060 179.670 177.584 0.044 0.000 1.154 972 A CA 0.952 53.020 52.037 0.052 0.000 0.701 972 A CB -0.455 18.580 19.000 0.059 0.000 0.789 972 A HN 0.523 nan 8.150 nan 0.000 0.465 973 R N -0.804 119.729 120.500 0.056 0.000 2.359 973 R HA 0.125 4.581 4.340 0.193 0.000 0.231 973 R C -0.544 175.788 176.300 0.054 0.000 0.913 973 R CA 0.715 56.840 56.100 0.042 0.000 1.075 973 R CB -0.001 30.320 30.300 0.035 0.000 1.087 973 R HN 0.529 nan 8.270 nan 0.000 0.515 974 D N -0.474 119.985 120.400 0.097 0.000 3.709 974 D HA 0.036 4.792 4.640 0.193 0.000 0.246 974 D C -2.028 174.335 176.300 0.105 0.000 1.445 974 D CA -0.721 53.317 54.000 0.065 0.000 0.861 974 D CB 0.824 41.645 40.800 0.035 0.000 1.433 974 D HN -0.169 nan 8.370 nan 0.000 0.723 975 P HA -0.180 nan 4.420 nan 0.000 0.217 975 P C 1.358 178.676 177.300 0.031 0.000 1.151 975 P CA 0.820 63.996 63.100 0.128 0.000 0.828 975 P CB 0.266 32.006 31.700 0.067 0.000 0.788 976 Q N -0.133 119.654 119.800 -0.021 0.000 2.458 976 Q HA -0.190 4.266 4.340 0.193 0.000 0.215 976 Q C 2.224 178.164 176.000 -0.101 0.000 0.989 976 Q CA 1.409 57.184 55.803 -0.046 0.000 0.895 976 Q CB -0.329 28.381 28.738 -0.046 0.000 0.934 976 Q HN 0.400 nan 8.270 nan 0.000 0.475 977 R N -1.626 118.754 120.500 -0.200 0.000 2.237 977 R HA -0.027 4.429 4.340 0.193 0.000 0.195 977 R C 0.879 176.910 176.300 -0.447 0.000 0.956 977 R CA 0.767 56.642 56.100 -0.374 0.000 1.029 977 R CB 0.003 29.976 30.300 -0.545 0.000 0.972 977 R HN 0.155 nan 8.270 nan 0.000 0.493 978 Y N -0.435 119.842 120.300 -0.037 0.000 2.444 978 Y HA 0.383 5.048 4.550 0.193 0.000 0.249 978 Y C -0.468 175.414 175.900 -0.030 0.000 1.134 978 Y CA -0.701 57.372 58.100 -0.045 0.000 1.261 978 Y CB 1.085 39.504 38.460 -0.067 0.000 1.143 978 Y HN -0.064 nan 8.280 nan 0.000 0.523 979 L N 0.336 121.614 121.223 0.090 0.000 2.491 979 L HA 0.272 4.727 4.340 0.193 0.000 0.267 979 L C -0.054 176.835 176.870 0.031 0.000 0.971 979 L CA -1.061 53.816 54.840 0.063 0.000 0.857 979 L CB 1.786 43.894 42.059 0.082 0.000 1.226 979 L HN -0.070 nan 8.230 nan 0.000 0.408 980 V N 2.821 122.744 119.914 0.016 0.000 2.800 980 V HA 0.229 4.465 4.120 0.193 0.000 0.365 980 V C 1.383 177.495 176.094 0.029 0.000 1.527 980 V CA 0.344 62.649 62.300 0.009 0.000 1.623 980 V CB -1.053 30.766 31.823 -0.007 0.000 1.407 980 V HN 0.711 nan 8.190 nan 0.000 0.527 981 I N -0.094 120.510 120.570 0.056 0.000 2.361 981 I HA -0.014 4.271 4.170 0.193 0.000 0.251 981 I C 1.269 177.428 176.117 0.070 0.000 1.133 981 I CA 0.965 62.322 61.300 0.094 0.000 1.413 981 I CB -0.205 37.878 38.000 0.140 0.000 1.073 981 I HN 0.611 nan 8.210 nan 0.000 0.424 982 Q N 0.000 119.826 119.800 0.044 0.000 2.315 982 Q HA 0.000 4.456 4.340 0.193 0.000 0.214 982 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 982 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 982 Q HN 0.000 nan 8.270 nan 0.000 0.481