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 2rf9_1_A DATA FIRST_RESID 675 DATA SEQUENCE PNQALLRILK ETEFKKIKVL GSGAFGTVYK GLWIPEGEKV KIPVAIKELR DATA SEQUENCE EXXXPKANKE ILDEAYVMAS VDNPHVCRLL GICLTSTVQL ITQLMPFGCL DATA SEQUENCE LDYVREHKDN IGSQYLLNWC VQIAKGMNYL EDRRLVHRDL AARNVLVKTP DATA SEQUENCE QHVKITDFGL AKLLGAEEKE YHAXXGKVPI KWMALESILH RIYTHQSDVW DATA SEQUENCE SYGVTVWELM TFGSKPYDGI PASEISSILE KGERLPQPPI CTIDVYMIMV DATA SEQUENCE KCWMIDADSR PKFRELIIEF SKMARDPQRY LVIQG 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 675 P HA 0.000 nan 4.420 nan 0.000 0.216 675 P C 0.000 177.298 177.300 -0.004 0.000 1.155 675 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 675 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 676 N N -1.202 117.497 118.700 -0.002 0.000 5.495 676 N HA -0.216 4.526 4.740 0.004 0.000 0.335 676 N C 0.287 175.798 175.510 0.000 0.000 0.914 676 N CA 1.689 54.739 53.050 0.000 0.000 1.149 676 N CB -1.162 37.327 38.487 0.002 0.000 0.791 676 N HN 0.689 nan 8.380 nan 0.000 0.517 677 Q N -0.554 119.248 119.800 0.003 0.000 2.242 677 Q HA 0.621 4.964 4.340 0.004 0.000 0.246 677 Q C 0.274 176.278 176.000 0.006 0.000 0.883 677 Q CA 0.928 56.734 55.803 0.005 0.000 0.984 677 Q CB -0.104 28.639 28.738 0.008 0.000 1.096 677 Q HN 0.921 nan 8.270 nan 0.000 0.452 678 A N -0.005 122.817 122.820 0.003 0.000 2.594 678 A HA 0.793 5.116 4.320 0.004 0.000 0.295 678 A C -0.861 176.723 177.584 -0.001 0.000 1.071 678 A CA -0.421 51.619 52.037 0.004 0.000 0.685 678 A CB 0.839 19.843 19.000 0.007 0.000 1.285 678 A HN 1.181 nan 8.150 nan 0.000 0.405 679 L N -0.444 120.778 121.223 -0.002 0.000 2.041 679 L HA 0.055 4.397 4.340 0.004 0.000 0.469 679 L C 0.425 177.282 176.870 -0.021 0.000 1.003 679 L CA 0.539 55.374 54.840 -0.008 0.000 1.241 679 L CB -1.772 40.285 42.059 -0.004 0.000 1.215 679 L HN 2.761 nan 8.230 nan 0.000 0.624 680 L N -0.637 120.565 121.223 -0.035 0.000 3.159 680 L HA 0.256 4.598 4.340 0.004 0.000 0.681 680 L C 0.857 177.687 176.870 -0.068 0.000 1.292 680 L CA 1.736 56.541 54.840 -0.058 0.000 1.187 680 L CB -2.409 39.620 42.059 -0.051 0.000 1.853 680 L HN 1.738 nan 8.230 nan 0.000 0.893 681 R N 1.660 122.112 120.500 -0.081 0.000 2.484 681 R HA 0.726 5.068 4.340 0.004 0.000 0.293 681 R C 0.309 176.530 176.300 -0.132 0.000 1.023 681 R CA 0.736 56.786 56.100 -0.084 0.000 1.037 681 R CB 0.188 30.441 30.300 -0.078 0.000 0.951 681 R HN 1.562 nan 8.270 nan 0.000 0.418 682 I N 2.161 122.677 120.570 -0.090 0.000 2.566 682 I HA 0.438 4.610 4.170 0.004 0.000 0.303 682 I C 0.094 176.157 176.117 -0.090 0.000 0.983 682 I CA -0.811 60.430 61.300 -0.099 0.000 1.235 682 I CB 1.650 39.620 38.000 -0.051 0.000 1.386 682 I HN 0.512 nan 8.210 nan 0.000 0.494 683 L N 4.122 125.279 121.223 -0.109 0.000 2.346 683 L HA 0.508 4.850 4.340 0.004 0.000 0.276 683 L C 0.281 177.207 176.870 0.094 0.000 1.006 683 L CA -0.960 53.855 54.840 -0.041 0.000 0.817 683 L CB 1.170 43.087 42.059 -0.235 0.000 1.272 683 L HN 0.602 nan 8.230 nan 0.000 0.421 684 K N 1.231 121.719 120.400 0.146 0.000 2.322 684 K HA 0.113 4.435 4.320 0.004 0.000 0.283 684 K C 0.362 177.094 176.600 0.220 0.000 1.042 684 K CA -0.335 56.035 56.287 0.138 0.000 0.958 684 K CB 0.441 33.006 32.500 0.109 0.000 0.984 684 K HN 0.786 nan 8.250 nan 0.000 0.473 685 E N 1.880 122.179 120.200 0.166 0.000 3.259 685 E HA -0.046 4.306 4.350 0.004 0.000 0.307 685 E C -0.001 176.549 176.600 -0.083 0.000 1.375 685 E CA 0.954 57.411 56.400 0.096 0.000 1.472 685 E CB -0.743 28.966 29.700 0.016 0.000 1.174 685 E HN 0.758 nan 8.360 nan 0.000 0.473 686 T N -2.473 112.080 114.554 -0.002 0.000 3.416 686 T HA 0.049 4.401 4.350 0.004 0.000 0.298 686 T C 0.554 175.303 174.700 0.081 0.000 0.874 686 T CA -0.516 61.560 62.100 -0.040 0.000 0.901 686 T CB -0.090 68.779 68.868 0.000 0.000 1.215 686 T HN 0.181 nan 8.240 nan 0.000 0.677 687 E N 1.694 122.087 120.200 0.322 0.000 2.370 687 E HA 0.468 4.820 4.350 0.004 0.000 0.194 687 E C -0.777 176.285 176.600 0.770 0.000 1.057 687 E CA -0.547 56.153 56.400 0.500 0.000 1.011 687 E CB -0.047 30.033 29.700 0.634 0.000 1.132 687 E HN 0.739 nan 8.360 nan 0.000 0.450 688 F N -3.084 116.968 119.950 0.170 0.000 2.686 688 F HA 0.510 5.039 4.527 0.004 0.000 0.315 688 F C -1.221 174.608 175.800 0.047 0.000 1.088 688 F CA -1.481 56.603 58.000 0.140 0.000 1.034 688 F CB 0.193 39.275 39.000 0.137 0.000 1.280 688 F HN -0.286 nan 8.300 nan 0.000 0.463 689 K N 1.171 121.576 120.400 0.010 0.000 2.270 689 K HA 0.906 5.228 4.320 0.004 0.000 0.255 689 K C -0.582 175.983 176.600 -0.059 0.000 0.936 689 K CA -0.627 55.589 56.287 -0.119 0.000 0.809 689 K CB 1.086 33.540 32.500 -0.077 0.000 1.131 689 K HN 1.432 nan 8.250 nan 0.000 0.427 690 K N 2.485 122.788 120.400 -0.161 0.000 2.316 690 K HA 0.581 4.904 4.320 0.004 0.000 0.289 690 K C 0.541 177.049 176.600 -0.152 0.000 1.070 690 K CA -0.253 55.914 56.287 -0.201 0.000 0.928 690 K CB -0.454 31.747 32.500 -0.499 0.000 1.039 690 K HN 0.627 nan 8.250 nan 0.000 0.480 691 I N 1.039 121.577 120.570 -0.053 0.000 4.682 691 I HA 0.243 4.415 4.170 0.004 0.000 0.229 691 I C 1.530 177.652 176.117 0.009 0.000 0.980 691 I CA 0.305 61.594 61.300 -0.019 0.000 1.588 691 I CB 0.157 38.167 38.000 0.017 0.000 1.448 691 I HN 0.655 nan 8.210 nan 0.000 0.457 692 K N 0.924 121.361 120.400 0.062 0.000 2.123 692 K HA 0.638 4.960 4.320 0.004 0.000 0.248 692 K C -0.705 176.008 176.600 0.189 0.000 0.969 692 K CA -0.500 55.843 56.287 0.094 0.000 0.882 692 K CB 0.807 33.347 32.500 0.066 0.000 1.080 692 K HN 0.096 nan 8.250 nan 0.000 0.441 693 V N 2.724 122.759 119.914 0.201 0.000 2.372 693 V HA 0.265 4.387 4.120 0.004 0.000 0.261 693 V C 2.164 178.311 176.094 0.088 0.000 1.055 693 V CA 0.204 62.635 62.300 0.218 0.000 0.930 693 V CB -0.248 31.668 31.823 0.154 0.000 1.031 693 V HN 0.859 nan 8.190 nan 0.000 0.479 694 L N 4.026 125.292 121.223 0.072 0.000 2.046 694 L HA 0.521 4.863 4.340 0.004 0.000 0.208 694 L C 1.164 178.039 176.870 0.009 0.000 1.077 694 L CA 2.032 56.895 54.840 0.039 0.000 0.747 694 L CB -1.044 41.040 42.059 0.041 0.000 0.896 694 L HN 0.938 nan 8.230 nan 0.000 0.432 695 G N -2.299 106.480 108.800 -0.036 0.000 2.411 695 G HA2 0.566 4.528 3.960 0.004 0.000 0.295 695 G HA3 0.566 4.528 3.960 0.004 0.000 0.295 695 G C -0.766 174.083 174.900 -0.085 0.000 1.542 695 G CA 0.374 45.453 45.100 -0.035 0.000 0.814 695 G HN 1.249 nan 8.290 nan 0.000 0.557 696 S N -0.145 115.518 115.700 -0.061 0.000 2.519 696 S HA 0.870 5.342 4.470 0.004 0.000 0.309 696 S C 0.443 175.025 174.600 -0.031 0.000 1.100 696 S CA 0.079 58.237 58.200 -0.070 0.000 1.059 696 S CB 1.806 64.964 63.200 -0.069 0.000 1.008 696 S HN 1.647 nan 8.310 nan 0.000 0.478 697 G N 0.923 109.714 108.800 -0.014 0.000 2.795 697 G HA2 0.660 4.623 3.960 0.004 0.000 0.267 697 G HA3 0.660 4.623 3.960 0.004 0.000 0.267 697 G C 0.848 175.717 174.900 -0.051 0.000 1.362 697 G CA -0.510 44.563 45.100 -0.045 0.000 1.048 697 G HN 1.025 nan 8.290 nan 0.000 0.547 698 A N -1.302 121.466 122.820 -0.086 0.000 1.854 698 A HA 0.335 4.658 4.320 0.004 0.000 0.214 698 A C 1.789 179.345 177.584 -0.047 0.000 1.192 698 A CA 1.996 53.993 52.037 -0.066 0.000 0.611 698 A CB -0.974 17.974 19.000 -0.086 0.000 0.832 698 A HN 1.531 nan 8.150 nan 0.000 0.442 699 F N 0.733 120.649 119.950 -0.058 0.000 2.660 699 F HA 0.509 5.039 4.527 0.004 0.000 0.342 699 F C 0.988 176.825 175.800 0.061 0.000 1.195 699 F CA 0.112 58.108 58.000 -0.008 0.000 1.300 699 F CB -1.274 37.714 39.000 -0.020 0.000 1.616 699 F HN 1.170 nan 8.300 nan 0.000 0.592 700 G N -0.261 108.559 108.800 0.032 0.000 2.539 700 G HA2 0.298 4.260 3.960 0.004 0.000 0.686 700 G HA3 0.298 4.260 3.960 0.004 0.000 0.686 700 G C -0.577 174.319 174.900 -0.006 0.000 1.258 700 G CA -0.415 44.704 45.100 0.031 0.000 0.846 700 G HN 1.015 nan 8.290 nan 0.000 0.647 701 T N 1.382 115.880 114.554 -0.094 0.000 3.042 701 T HA 0.522 4.875 4.350 0.004 0.000 0.356 701 T C 0.690 175.089 174.700 -0.502 0.000 1.233 701 T CA -0.350 61.597 62.100 -0.256 0.000 1.038 701 T CB 1.185 69.868 68.868 -0.307 0.000 1.089 701 T HN 0.774 nan 8.240 nan 0.000 0.531 702 V N 3.867 123.592 119.914 -0.315 0.000 2.924 702 V HA 0.324 4.447 4.120 0.004 0.000 0.305 702 V C -0.301 175.549 176.094 -0.407 0.000 1.073 702 V CA 0.054 62.177 62.300 -0.296 0.000 1.098 702 V CB 0.379 32.123 31.823 -0.132 0.000 1.000 702 V HN 0.731 nan 8.190 nan 0.000 0.484 703 Y N 1.517 121.823 120.300 0.010 0.000 3.175 703 Y HA 0.788 5.341 4.550 0.004 0.000 0.313 703 Y C 0.503 176.414 175.900 0.019 0.000 1.525 703 Y CA -0.602 57.511 58.100 0.022 0.000 0.992 703 Y CB 0.735 39.216 38.460 0.034 0.000 1.347 703 Y HN 0.335 nan 8.280 nan 0.000 0.691 704 K N 0.203 120.748 120.400 0.241 0.000 2.865 704 K HA 0.585 4.908 4.320 0.004 0.000 0.259 704 K C -0.573 176.097 176.600 0.117 0.000 1.236 704 K CA -0.005 56.362 56.287 0.134 0.000 1.024 704 K CB 0.384 32.940 32.500 0.092 0.000 1.344 704 K HN 0.999 nan 8.250 nan 0.000 0.558 705 G N -0.416 108.463 108.800 0.131 0.000 2.940 705 G HA2 0.926 4.889 3.960 0.004 0.000 0.164 705 G HA3 0.926 4.889 3.960 0.004 0.000 0.164 705 G C -0.215 174.765 174.900 0.134 0.000 1.326 705 G CA 0.240 45.411 45.100 0.117 0.000 1.020 705 G HN 1.707 nan 8.290 nan 0.000 0.586 706 L N -1.370 119.951 121.223 0.164 0.000 2.438 706 L HA 0.689 5.031 4.340 0.004 0.000 0.270 706 L C -1.419 175.626 176.870 0.291 0.000 0.972 706 L CA -0.862 54.084 54.840 0.176 0.000 0.831 706 L CB 1.124 43.239 42.059 0.094 0.000 1.273 706 L HN 0.783 nan 8.230 nan 0.000 0.405 707 W N 5.415 126.774 121.300 0.099 0.000 2.342 707 W HA 0.670 5.332 4.660 0.004 0.000 0.310 707 W C -0.153 176.407 176.519 0.069 0.000 1.128 707 W CA -1.513 55.902 57.345 0.116 0.000 1.322 707 W CB 1.279 30.760 29.460 0.036 0.000 1.251 707 W HN 0.708 nan 8.180 nan 0.000 0.439 708 I N 10.409 130.980 120.570 0.002 0.000 2.313 708 I HA 0.312 4.484 4.170 0.004 0.000 0.286 708 I C -2.047 173.885 176.117 -0.309 0.000 1.091 708 I CA -2.533 58.648 61.300 -0.199 0.000 1.216 708 I CB 0.771 38.744 38.000 -0.046 0.000 1.434 708 I HN 0.198 nan 8.210 nan 0.000 0.487 709 P HA -0.011 nan 4.420 nan 0.000 0.247 709 P C -0.014 177.212 177.300 -0.123 0.000 1.147 709 P CA 0.590 63.428 63.100 -0.436 0.000 0.964 709 P CB -0.142 31.191 31.700 -0.613 0.000 0.944 710 E N 3.601 123.819 120.200 0.030 0.000 3.691 710 E HA 0.068 4.420 4.350 0.004 0.000 0.274 710 E C 1.583 178.176 176.600 -0.011 0.000 0.807 710 E CA 0.938 57.357 56.400 0.030 0.000 0.979 710 E CB -1.452 28.291 29.700 0.072 0.000 0.904 710 E HN 0.805 nan 8.360 nan 0.000 0.568 711 G N 2.431 111.217 108.800 -0.024 0.000 5.356 711 G HA2 -0.350 3.612 3.960 0.004 0.000 0.309 711 G HA3 -0.350 3.612 3.960 0.004 0.000 0.309 711 G C 0.613 175.478 174.900 -0.058 0.000 1.451 711 G CA 0.190 45.271 45.100 -0.032 0.000 0.978 711 G HN 1.295 nan 8.290 nan 0.000 0.771 712 E N 2.825 122.982 120.200 -0.072 0.000 3.506 712 E HA 0.007 4.360 4.350 0.004 0.000 0.233 712 E C 1.821 178.350 176.600 -0.118 0.000 0.936 712 E CA 1.227 57.566 56.400 -0.102 0.000 0.931 712 E CB -0.439 29.173 29.700 -0.147 0.000 0.864 712 E HN 1.035 nan 8.360 nan 0.000 0.551 713 K N 1.853 122.202 120.400 -0.086 0.000 2.587 713 K HA -0.103 4.219 4.320 0.004 0.000 0.196 713 K C 0.994 177.535 176.600 -0.098 0.000 1.046 713 K CA 1.551 57.791 56.287 -0.079 0.000 0.930 713 K CB -1.289 31.177 32.500 -0.057 0.000 0.771 713 K HN 0.468 nan 8.250 nan 0.000 0.492 714 V N 0.429 120.263 119.914 -0.133 0.000 2.455 714 V HA 0.603 4.725 4.120 0.004 0.000 0.273 714 V C 0.595 176.569 176.094 -0.200 0.000 1.045 714 V CA -0.197 62.011 62.300 -0.153 0.000 0.976 714 V CB 0.114 31.834 31.823 -0.173 0.000 0.993 714 V HN 0.633 nan 8.190 nan 0.000 0.475 715 K N 5.749 126.062 120.400 -0.145 0.000 2.130 715 K HA 0.894 5.217 4.320 0.004 0.000 0.268 715 K C -0.786 175.745 176.600 -0.114 0.000 0.983 715 K CA -0.448 55.761 56.287 -0.131 0.000 0.893 715 K CB 1.300 33.758 32.500 -0.070 0.000 1.066 715 K HN 0.865 nan 8.250 nan 0.000 0.450 716 I N 2.809 123.326 120.570 -0.088 0.000 2.569 716 I HA 0.379 4.551 4.170 0.004 0.000 0.290 716 I C -2.710 173.466 176.117 0.100 0.000 1.088 716 I CA -2.495 58.808 61.300 0.005 0.000 1.047 716 I CB 2.963 40.979 38.000 0.027 0.000 1.237 716 I HN 0.416 nan 8.210 nan 0.000 0.421 717 P HA 0.404 nan 4.420 nan 0.000 0.301 717 P C -0.917 176.439 177.300 0.094 0.000 1.348 717 P CA -0.417 62.733 63.100 0.083 0.000 0.826 717 P CB 1.481 33.207 31.700 0.044 0.000 0.945 718 V N 0.060 120.035 119.914 0.102 0.000 3.112 718 V HA 0.983 5.105 4.120 0.004 0.000 0.310 718 V C -1.365 174.763 176.094 0.057 0.000 1.364 718 V CA -1.685 60.656 62.300 0.069 0.000 1.058 718 V CB 1.542 33.401 31.823 0.061 0.000 1.079 718 V HN 0.431 nan 8.190 nan 0.000 0.463 719 A N 1.026 123.857 122.820 0.019 0.000 2.319 719 A HA 0.847 5.169 4.320 0.004 0.000 0.310 719 A C -0.553 177.025 177.584 -0.010 0.000 1.152 719 A CA -0.611 51.441 52.037 0.024 0.000 0.783 719 A CB 0.465 19.466 19.000 0.001 0.000 1.184 719 A HN 0.837 nan 8.150 nan 0.000 0.474 720 I N 2.033 122.644 120.570 0.068 0.000 2.529 720 I HA 0.162 4.334 4.170 0.004 0.000 0.284 720 I C 0.338 176.463 176.117 0.013 0.000 1.082 720 I CA 0.159 61.498 61.300 0.065 0.000 1.406 720 I CB 1.145 39.296 38.000 0.251 0.000 1.405 720 I HN 0.544 nan 8.210 nan 0.000 0.548 721 K N 6.306 126.654 120.400 -0.088 0.000 2.484 721 K HA 0.160 4.482 4.320 0.004 0.000 0.226 721 K C -0.254 176.294 176.600 -0.086 0.000 1.031 721 K CA -0.259 55.923 56.287 -0.175 0.000 1.026 721 K CB 0.843 33.115 32.500 -0.380 0.000 1.412 721 K HN 0.524 nan 8.250 nan 0.000 0.492 722 E N 5.333 125.538 120.200 0.008 0.000 2.261 722 E HA 0.051 4.403 4.350 0.004 0.000 0.308 722 E C 0.192 176.805 176.600 0.023 0.000 1.400 722 E CA -0.363 56.075 56.400 0.064 0.000 1.542 722 E CB -0.174 29.656 29.700 0.216 0.000 1.369 722 E HN 0.473 nan 8.360 nan 0.000 0.493 723 L N 0.397 121.619 121.223 -0.000 0.000 2.473 723 L HA 0.307 4.650 4.340 0.004 0.000 0.265 723 L C 0.112 176.994 176.870 0.021 0.000 1.243 723 L CA -0.586 54.269 54.840 0.025 0.000 0.822 723 L CB 0.285 42.368 42.059 0.041 0.000 1.101 723 L HN 0.225 nan 8.230 nan 0.000 0.507 724 R N -0.344 120.167 120.500 0.019 0.000 2.515 724 R HA 0.913 5.255 4.340 0.004 0.000 0.291 724 R C -0.788 175.516 176.300 0.005 0.000 1.046 724 R CA -0.224 55.885 56.100 0.014 0.000 0.914 724 R CB 1.393 31.703 30.300 0.018 0.000 1.191 724 R HN 0.900 nan 8.270 nan 0.000 0.435 730 K N -0.719 119.680 120.400 -0.002 0.000 2.699 730 K HA 0.424 4.746 4.320 0.004 0.000 0.197 730 K C 1.565 178.162 176.600 -0.005 0.000 1.017 730 K CA 2.146 58.431 56.287 -0.003 0.000 1.006 730 K CB -1.512 30.989 32.500 0.002 0.000 0.819 730 K HN 1.549 nan 8.250 nan 0.000 0.493 731 A N -0.326 122.488 122.820 -0.009 0.000 2.239 731 A HA 0.091 4.413 4.320 0.004 0.000 0.209 731 A C 2.131 179.698 177.584 -0.028 0.000 1.171 731 A CA 1.157 53.185 52.037 -0.015 0.000 0.768 731 A CB -0.977 18.012 19.000 -0.017 0.000 0.790 731 A HN 0.809 nan 8.150 nan 0.000 0.478 732 N N 0.458 119.144 118.700 -0.024 0.000 2.424 732 N HA -0.041 4.701 4.740 0.004 0.000 0.178 732 N C 1.688 177.179 175.510 -0.031 0.000 1.060 732 N CA 1.255 54.287 53.050 -0.030 0.000 0.901 732 N CB -0.324 38.149 38.487 -0.024 0.000 0.979 732 N HN 0.476 nan 8.380 nan 0.000 0.451 733 K N 1.084 121.472 120.400 -0.021 0.000 2.103 733 K HA -0.163 4.160 4.320 0.004 0.000 0.207 733 K C 1.677 178.260 176.600 -0.028 0.000 1.048 733 K CA 1.828 58.105 56.287 -0.017 0.000 0.930 733 K CB -0.184 32.313 32.500 -0.004 0.000 0.716 733 K HN 0.691 nan 8.250 nan 0.000 0.444 734 E N 0.136 120.313 120.200 -0.038 0.000 1.999 734 E HA -0.133 4.219 4.350 0.004 0.000 0.194 734 E C 1.988 178.544 176.600 -0.075 0.000 0.995 734 E CA 1.230 57.592 56.400 -0.064 0.000 0.825 734 E CB -0.249 29.395 29.700 -0.095 0.000 0.777 734 E HN 0.119 nan 8.360 nan 0.000 0.459 735 I N 1.248 121.771 120.570 -0.078 0.000 2.181 735 I HA -0.345 3.827 4.170 0.004 0.000 0.240 735 I C 2.672 178.746 176.117 -0.072 0.000 1.006 735 I CA 1.485 62.738 61.300 -0.079 0.000 1.284 735 I CB -1.515 36.446 38.000 -0.066 0.000 0.990 735 I HN 0.227 nan 8.210 nan 0.000 0.408 736 L N 1.108 122.296 121.223 -0.058 0.000 1.994 736 L HA -0.207 4.135 4.340 0.004 0.000 0.208 736 L C 2.059 178.901 176.870 -0.048 0.000 1.071 736 L CA 2.113 56.922 54.840 -0.051 0.000 0.745 736 L CB -0.765 41.271 42.059 -0.038 0.000 0.892 736 L HN 0.156 nan 8.230 nan 0.000 0.431 737 D N 0.042 120.416 120.400 -0.044 0.000 2.219 737 D HA -0.095 4.547 4.640 0.004 0.000 0.205 737 D C 2.260 178.530 176.300 -0.051 0.000 0.970 737 D CA 1.244 55.221 54.000 -0.038 0.000 0.851 737 D CB -0.113 40.670 40.800 -0.028 0.000 0.943 737 D HN 0.669 nan 8.370 nan 0.000 0.488 738 E N 1.110 121.268 120.200 -0.070 0.000 2.006 738 E HA -0.045 4.307 4.350 0.004 0.000 0.192 738 E C 2.171 178.728 176.600 -0.073 0.000 0.993 738 E CA 1.542 57.890 56.400 -0.086 0.000 0.808 738 E CB -1.083 28.549 29.700 -0.113 0.000 0.764 738 E HN 0.273 nan 8.360 nan 0.000 0.449 739 A N -0.159 122.616 122.820 -0.075 0.000 1.940 739 A HA 0.054 4.376 4.320 0.004 0.000 0.219 739 A C 2.601 180.153 177.584 -0.053 0.000 1.176 739 A CA 3.074 55.068 52.037 -0.072 0.000 0.631 739 A CB -1.449 17.500 19.000 -0.086 0.000 0.814 739 A HN 1.367 nan 8.150 nan 0.000 0.446 740 Y N -0.520 119.753 120.300 -0.046 0.000 2.228 740 Y HA -0.143 4.409 4.550 0.004 0.000 0.285 740 Y C 2.646 178.535 175.900 -0.019 0.000 1.178 740 Y CA 2.711 60.792 58.100 -0.031 0.000 1.202 740 Y CB -1.374 37.070 38.460 -0.027 0.000 0.974 740 Y HN 0.538 nan 8.280 nan 0.000 0.527 741 V N -3.886 116.015 119.914 -0.021 0.000 2.922 741 V HA 0.016 4.138 4.120 0.004 0.000 0.242 741 V C 2.027 178.125 176.094 0.007 0.000 1.094 741 V CA 1.012 63.309 62.300 -0.007 0.000 1.106 741 V CB -0.423 31.386 31.823 -0.024 0.000 0.799 741 V HN 0.517 nan 8.190 nan 0.000 0.474 742 M N 1.878 121.469 119.600 -0.016 0.000 2.703 742 M HA 0.123 4.606 4.480 0.004 0.000 0.253 742 M C 1.491 177.788 176.300 -0.005 0.000 1.060 742 M CA 1.466 56.759 55.300 -0.012 0.000 1.059 742 M CB -0.833 31.738 32.600 -0.048 0.000 1.399 742 M HN 0.533 nan 8.290 nan 0.000 0.526 743 A N -2.563 120.255 122.820 -0.003 0.000 2.138 743 A HA 0.224 4.547 4.320 0.004 0.000 0.203 743 A C 1.622 179.219 177.584 0.022 0.000 1.286 743 A CA 0.419 52.451 52.037 -0.008 0.000 0.929 743 A CB -0.341 18.640 19.000 -0.032 0.000 0.975 743 A HN 0.359 nan 8.150 nan 0.000 0.480 744 S N 1.369 117.094 115.700 0.041 0.000 3.110 744 S HA 0.187 4.659 4.470 0.004 0.000 0.253 744 S C 0.444 175.125 174.600 0.135 0.000 1.074 744 S CA 0.443 58.685 58.200 0.070 0.000 1.201 744 S CB -1.838 61.402 63.200 0.067 0.000 0.889 744 S HN 0.932 nan 8.310 nan 0.000 0.490 745 V N 0.435 120.412 119.914 0.104 0.000 2.481 745 V HA 0.646 4.769 4.120 0.004 0.000 0.286 745 V C -0.203 175.873 176.094 -0.030 0.000 1.042 745 V CA -0.497 61.862 62.300 0.098 0.000 0.928 745 V CB 1.734 33.610 31.823 0.088 0.000 0.986 745 V HN 0.279 nan 8.190 nan 0.000 0.462 746 D N 3.993 124.292 120.400 -0.169 0.000 2.908 746 D HA 0.240 4.882 4.640 0.004 0.000 0.361 746 D C -0.523 175.600 176.300 -0.294 0.000 1.416 746 D CA -0.135 53.759 54.000 -0.176 0.000 0.796 746 D CB 0.023 40.754 40.800 -0.114 0.000 1.185 746 D HN 0.774 nan 8.370 nan 0.000 0.451 747 N N 0.859 119.362 118.700 -0.328 0.000 2.269 747 N HA 0.307 5.050 4.740 0.004 0.000 0.304 747 N C -2.331 173.069 175.510 -0.183 0.000 1.072 747 N CA -1.595 51.267 53.050 -0.313 0.000 0.802 747 N CB 2.732 40.951 38.487 -0.448 0.000 1.348 747 N HN -0.122 nan 8.380 nan 0.000 0.484 748 P HA 0.158 nan 4.420 nan 0.000 0.255 748 P C -0.523 176.454 177.300 -0.539 0.000 1.427 748 P CA 0.390 63.340 63.100 -0.250 0.000 0.863 748 P CB -0.104 31.494 31.700 -0.170 0.000 1.444 749 H N -1.011 118.083 119.070 0.041 0.000 2.904 749 H HA 0.321 4.879 4.556 0.004 0.000 0.242 749 H C -0.600 174.747 175.328 0.031 0.000 1.193 749 H CA -0.120 55.942 56.048 0.025 0.000 0.946 749 H CB 1.165 30.908 29.762 -0.032 0.000 2.135 749 H HN -0.099 nan 8.280 nan 0.000 0.652 750 V N 1.104 121.079 119.914 0.101 0.000 2.637 750 V HA 0.005 4.128 4.120 0.004 0.000 0.274 750 V C 0.555 176.687 176.094 0.064 0.000 1.004 750 V CA -0.832 61.529 62.300 0.102 0.000 0.894 750 V CB 1.230 33.135 31.823 0.138 0.000 1.046 750 V HN 0.383 nan 8.190 nan 0.000 0.467 751 C N 4.769 124.104 119.300 0.058 0.000 2.435 751 C HA 0.106 4.568 4.460 0.004 0.000 0.442 751 C C 1.900 176.895 174.990 0.008 0.000 1.326 751 C CA 0.860 59.894 59.018 0.028 0.000 1.453 751 C CB -2.092 25.662 27.740 0.024 0.000 2.604 751 C HN 0.997 nan 8.230 nan 0.000 0.615 752 R N 2.224 122.727 120.500 0.004 0.000 2.478 752 R HA 0.052 4.394 4.340 0.004 0.000 0.281 752 R C -0.116 176.164 176.300 -0.033 0.000 0.939 752 R CA 0.249 56.346 56.100 -0.005 0.000 1.120 752 R CB -0.116 30.177 30.300 -0.011 0.000 0.885 752 R HN 0.677 nan 8.270 nan 0.000 0.415 753 L N 3.725 124.920 121.223 -0.046 0.000 2.385 753 L HA 0.407 4.750 4.340 0.004 0.000 0.281 753 L C 1.934 178.738 176.870 -0.109 0.000 1.106 753 L CA 0.865 55.651 54.840 -0.090 0.000 0.856 753 L CB 0.433 42.434 42.059 -0.097 0.000 1.186 753 L HN 0.795 nan 8.230 nan 0.000 0.453 754 L N 4.831 125.970 121.223 -0.139 0.000 1.948 754 L HA 0.397 4.739 4.340 0.004 0.000 0.212 754 L C 1.173 177.888 176.870 -0.258 0.000 1.074 754 L CA 1.927 56.665 54.840 -0.170 0.000 0.753 754 L CB -1.762 40.182 42.059 -0.191 0.000 0.888 754 L HN 0.796 nan 8.230 nan 0.000 0.432 755 G N -2.927 105.658 108.800 -0.358 0.000 2.827 755 G HA2 0.595 4.557 3.960 0.004 0.000 0.296 755 G HA3 0.595 4.557 3.960 0.004 0.000 0.296 755 G C -1.310 173.376 174.900 -0.357 0.000 1.362 755 G CA 0.089 44.950 45.100 -0.397 0.000 0.809 755 G HN 0.753 nan 8.290 nan 0.000 0.522 756 I N -1.188 119.180 120.570 -0.337 0.000 2.894 756 I HA 0.618 4.791 4.170 0.004 0.000 0.302 756 I C -1.234 174.724 176.117 -0.264 0.000 1.188 756 I CA -0.854 60.282 61.300 -0.273 0.000 1.014 756 I CB 2.212 40.105 38.000 -0.178 0.000 1.242 756 I HN 0.699 nan 8.210 nan 0.000 0.430 757 C N 7.723 126.895 119.300 -0.214 0.000 2.345 757 C HA 0.702 5.165 4.460 0.004 0.000 0.323 757 C C -0.944 174.026 174.990 -0.034 0.000 1.276 757 C CA -0.571 58.382 59.018 -0.109 0.000 1.543 757 C CB -0.010 27.686 27.740 -0.073 0.000 2.211 757 C HN 0.662 nan 8.230 nan 0.000 0.493 758 L N 7.445 128.666 121.223 -0.003 0.000 2.401 758 L HA 0.455 4.798 4.340 0.004 0.000 0.263 758 L C 0.890 177.772 176.870 0.021 0.000 1.004 758 L CA 0.120 54.960 54.840 0.001 0.000 0.881 758 L CB 1.314 43.365 42.059 -0.013 0.000 1.219 758 L HN 0.938 nan 8.230 nan 0.000 0.441 759 T N -2.875 111.696 114.554 0.028 0.000 2.628 759 T HA 0.240 4.592 4.350 0.004 0.000 0.223 759 T C 0.847 175.556 174.700 0.016 0.000 0.959 759 T CA -0.319 61.796 62.100 0.026 0.000 1.113 759 T CB 0.711 69.600 68.868 0.035 0.000 2.140 759 T HN 0.116 nan 8.240 nan 0.000 0.516 760 S N 1.494 117.203 115.700 0.016 0.000 2.679 760 S HA 0.371 4.843 4.470 0.004 0.000 0.233 760 S C -0.351 174.257 174.600 0.014 0.000 0.951 760 S CA -0.226 57.981 58.200 0.011 0.000 0.973 760 S CB -0.751 62.455 63.200 0.009 0.000 0.778 760 S HN 0.979 nan 8.310 nan 0.000 0.477 761 T N -1.795 112.770 114.554 0.019 0.000 4.266 761 T HA 0.219 4.572 4.350 0.004 0.000 0.368 761 T C -0.619 174.095 174.700 0.024 0.000 0.992 761 T CA -0.655 61.458 62.100 0.022 0.000 1.044 761 T CB 0.186 69.074 68.868 0.033 0.000 1.150 761 T HN -0.095 nan 8.240 nan 0.000 0.470 762 V N 2.986 122.904 119.914 0.008 0.000 2.901 762 V HA 0.370 4.492 4.120 0.004 0.000 0.307 762 V C -0.355 175.734 176.094 -0.008 0.000 1.084 762 V CA 1.031 63.326 62.300 -0.008 0.000 1.184 762 V CB 0.948 32.754 31.823 -0.028 0.000 0.941 762 V HN 1.000 nan 8.190 nan 0.000 0.493 763 Q N 5.097 124.877 119.800 -0.032 0.000 2.391 763 Q HA 0.620 4.963 4.340 0.004 0.000 0.279 763 Q C -1.606 174.312 176.000 -0.137 0.000 1.028 763 Q CA -0.687 55.087 55.803 -0.049 0.000 0.836 763 Q CB 2.657 31.414 28.738 0.032 0.000 1.414 763 Q HN 0.670 nan 8.270 nan 0.000 0.397 764 L N 1.792 122.907 121.223 -0.179 0.000 2.354 764 L HA 0.641 4.983 4.340 0.004 0.000 0.264 764 L C -1.132 175.575 176.870 -0.272 0.000 1.008 764 L CA -1.080 53.617 54.840 -0.238 0.000 0.819 764 L CB 1.847 43.766 42.059 -0.234 0.000 1.339 764 L HN 0.470 nan 8.230 nan 0.000 0.420 765 I N 0.958 121.340 120.570 -0.313 0.000 2.646 765 I HA 0.674 4.846 4.170 0.004 0.000 0.299 765 I C -0.304 175.669 176.117 -0.241 0.000 1.036 765 I CA -0.412 60.701 61.300 -0.312 0.000 1.074 765 I CB 2.034 39.747 38.000 -0.479 0.000 1.258 765 I HN 0.614 nan 8.210 nan 0.000 0.430 766 T N 0.598 115.051 114.554 -0.170 0.000 2.885 766 T HA 0.240 4.593 4.350 0.004 0.000 0.322 766 T C -0.607 174.060 174.700 -0.055 0.000 1.387 766 T CA -0.856 61.176 62.100 -0.112 0.000 1.041 766 T CB 1.756 70.563 68.868 -0.102 0.000 1.287 766 T HN 0.574 nan 8.240 nan 0.000 0.491 767 Q N 2.089 121.875 119.800 -0.024 0.000 2.318 767 Q HA 0.103 4.445 4.340 0.004 0.000 0.270 767 Q C -0.080 175.925 176.000 0.009 0.000 1.237 767 Q CA -0.516 55.294 55.803 0.011 0.000 0.937 767 Q CB -0.162 28.585 28.738 0.015 0.000 1.375 767 Q HN 0.633 nan 8.270 nan 0.000 0.452 768 L N 4.336 125.567 121.223 0.014 0.000 2.573 768 L HA -0.047 4.296 4.340 0.004 0.000 0.290 768 L C -0.569 176.312 176.870 0.020 0.000 1.247 768 L CA 1.210 56.059 54.840 0.014 0.000 0.876 768 L CB 0.412 42.483 42.059 0.020 0.000 1.123 768 L HN 0.661 nan 8.230 nan 0.000 0.505 769 M N 6.339 125.956 119.600 0.028 0.000 2.644 769 M HA 0.452 4.935 4.480 0.004 0.000 0.316 769 M C -1.666 174.644 176.300 0.017 0.000 1.200 769 M CA -1.793 53.537 55.300 0.050 0.000 0.944 769 M CB 1.068 33.721 32.600 0.089 0.000 1.691 769 M HN 0.476 nan 8.290 nan 0.000 0.471 770 P HA 0.111 nan 4.420 nan 0.000 0.211 770 P C 1.433 178.643 177.300 -0.149 0.000 1.150 770 P CA 1.116 64.102 63.100 -0.190 0.000 0.896 770 P CB 0.124 31.561 31.700 -0.439 0.000 0.764 771 F N 0.970 120.933 119.950 0.021 0.000 2.027 771 F HA 0.008 4.537 4.527 0.004 0.000 0.297 771 F C 2.035 177.863 175.800 0.046 0.000 1.129 771 F CA 2.104 60.135 58.000 0.051 0.000 1.195 771 F CB -1.593 37.406 39.000 -0.002 0.000 0.960 771 F HN 0.271 nan 8.300 nan 0.000 0.485 772 G N -1.696 107.247 108.800 0.237 0.000 2.297 772 G HA2 -0.101 3.862 3.960 0.004 0.000 0.209 772 G HA3 -0.101 3.862 3.960 0.004 0.000 0.209 772 G C -1.060 173.888 174.900 0.079 0.000 1.267 772 G CA -1.002 44.175 45.100 0.128 0.000 1.127 772 G HN 0.708 nan 8.290 nan 0.000 0.498 773 C N 0.009 119.349 119.300 0.067 0.000 2.632 773 C HA 0.572 5.034 4.460 0.004 0.000 0.415 773 C C 2.158 177.160 174.990 0.021 0.000 1.332 773 C CA 0.007 59.046 59.018 0.035 0.000 1.874 773 C CB 0.159 27.923 27.740 0.040 0.000 2.596 773 C HN 1.245 nan 8.230 nan 0.000 0.590 774 L N 2.353 123.544 121.223 -0.053 0.000 2.357 774 L HA -0.118 4.224 4.340 0.004 0.000 0.220 774 L C 1.889 178.758 176.870 -0.002 0.000 1.123 774 L CA 1.484 56.255 54.840 -0.114 0.000 0.782 774 L CB -0.932 40.956 42.059 -0.283 0.000 0.910 774 L HN 0.902 nan 8.230 nan 0.000 0.442 775 L N -1.008 120.238 121.223 0.039 0.000 2.044 775 L HA -0.123 4.220 4.340 0.004 0.000 0.205 775 L C 2.199 179.116 176.870 0.077 0.000 1.075 775 L CA 1.666 56.552 54.840 0.076 0.000 0.747 775 L CB -0.715 41.400 42.059 0.094 0.000 0.903 775 L HN 0.255 nan 8.230 nan 0.000 0.435 776 D N -1.414 119.032 120.400 0.077 0.000 2.116 776 D HA -0.282 4.360 4.640 0.004 0.000 0.193 776 D C 1.948 178.278 176.300 0.050 0.000 0.998 776 D CA 1.632 55.670 54.000 0.063 0.000 0.836 776 D CB -0.183 40.669 40.800 0.085 0.000 0.951 776 D HN 0.351 nan 8.370 nan 0.000 0.449 777 Y N 1.886 122.168 120.300 -0.029 0.000 2.014 777 Y HA -0.282 4.270 4.550 0.004 0.000 0.270 777 Y C 2.367 178.247 175.900 -0.034 0.000 1.145 777 Y CA 1.994 60.090 58.100 -0.006 0.000 1.106 777 Y CB -0.812 37.653 38.460 0.007 0.000 0.968 777 Y HN -0.084 nan 8.280 nan 0.000 0.484 778 V N -0.832 119.129 119.914 0.077 0.000 3.330 778 V HA -0.143 3.979 4.120 0.004 0.000 0.273 778 V C 1.776 177.879 176.094 0.015 0.000 1.179 778 V CA 1.820 64.186 62.300 0.110 0.000 1.174 778 V CB -0.771 31.217 31.823 0.275 0.000 0.794 778 V HN 0.366 nan 8.190 nan 0.000 0.527 779 R N 0.034 120.487 120.500 -0.079 0.000 2.237 779 R HA 0.262 4.604 4.340 0.004 0.000 0.195 779 R C 2.294 178.464 176.300 -0.216 0.000 0.956 779 R CA 0.933 56.980 56.100 -0.087 0.000 1.029 779 R CB 0.005 30.289 30.300 -0.027 0.000 0.972 779 R HN 0.692 nan 8.270 nan 0.000 0.493 780 E N 0.234 120.161 120.200 -0.454 0.000 2.460 780 E HA 0.011 4.363 4.350 0.004 0.000 0.200 780 E C 0.460 176.625 176.600 -0.726 0.000 1.011 780 E CA 0.363 56.396 56.400 -0.612 0.000 0.912 780 E CB 0.068 29.310 29.700 -0.764 0.000 0.953 780 E HN 0.404 nan 8.360 nan 0.000 0.494 781 H N -1.651 117.276 119.070 -0.238 0.000 2.665 781 H HA 0.344 4.902 4.556 0.004 0.000 0.248 781 H C 1.903 177.053 175.328 -0.296 0.000 1.175 781 H CA 0.269 56.159 56.048 -0.263 0.000 0.952 781 H CB -0.156 29.371 29.762 -0.392 0.000 1.883 781 H HN 0.400 nan 8.280 nan 0.000 0.623 782 K N 1.090 121.274 120.400 -0.360 0.000 2.015 782 K HA -0.184 4.138 4.320 0.004 0.000 0.216 782 K C 1.429 177.519 176.600 -0.850 0.000 1.052 782 K CA 1.948 57.658 56.287 -0.963 0.000 0.937 782 K CB -1.543 30.477 32.500 -0.800 0.000 0.719 782 K HN 0.567 nan 8.250 nan 0.000 0.446 783 D N 0.466 120.613 120.400 -0.422 0.000 3.008 783 D HA 0.374 5.016 4.640 0.004 0.000 0.242 783 D C 0.642 176.873 176.300 -0.114 0.000 1.222 783 D CA 0.401 54.261 54.000 -0.233 0.000 0.883 783 D CB -0.871 39.840 40.800 -0.148 0.000 1.110 783 D HN 0.748 nan 8.370 nan 0.000 0.455 784 N N -1.796 116.851 118.700 -0.088 0.000 1.895 784 N HA 0.164 4.906 4.740 0.004 0.000 0.243 784 N C 0.016 175.577 175.510 0.083 0.000 1.350 784 N CA -0.397 52.656 53.050 0.004 0.000 0.789 784 N CB 0.665 39.161 38.487 0.015 0.000 1.195 784 N HN 0.342 nan 8.380 nan 0.000 0.489 785 I N 1.357 122.013 120.570 0.143 0.000 2.519 785 I HA 0.398 4.570 4.170 0.004 0.000 0.287 785 I C 0.866 177.128 176.117 0.242 0.000 1.047 785 I CA -0.498 60.996 61.300 0.323 0.000 1.381 785 I CB 0.956 39.284 38.000 0.547 0.000 1.417 785 I HN 0.028 nan 8.210 nan 0.000 0.540 786 G N 2.008 110.900 108.800 0.154 0.000 2.509 786 G HA2 0.350 4.313 3.960 0.004 0.000 0.328 786 G HA3 0.350 4.313 3.960 0.004 0.000 0.328 786 G C 0.783 175.662 174.900 -0.034 0.000 1.194 786 G CA -0.075 45.033 45.100 0.013 0.000 0.967 786 G HN 0.697 nan 8.290 nan 0.000 0.488 787 S N -0.141 115.536 115.700 -0.039 0.000 2.368 787 S HA -0.316 4.156 4.470 0.004 0.000 0.226 787 S C 2.111 176.624 174.600 -0.144 0.000 1.044 787 S CA 2.017 60.189 58.200 -0.047 0.000 1.062 787 S CB -0.744 62.442 63.200 -0.022 0.000 0.931 787 S HN 0.713 nan 8.310 nan 0.000 0.440 788 Q N 1.540 121.204 119.800 -0.228 0.000 1.911 788 Q HA -0.287 4.055 4.340 0.004 0.000 0.278 788 Q C 1.707 177.483 176.000 -0.372 0.000 1.065 788 Q CA 2.741 58.346 55.803 -0.330 0.000 0.898 788 Q CB -1.501 26.907 28.738 -0.551 0.000 1.012 788 Q HN 0.638 nan 8.270 nan 0.000 0.432 789 Y N 0.264 120.297 120.300 -0.446 0.000 2.030 789 Y HA -0.282 4.270 4.550 0.003 0.000 0.272 789 Y C 2.499 177.612 175.900 -1.311 0.000 1.185 789 Y CA 1.569 59.095 58.100 -0.956 0.000 1.120 789 Y CB -1.181 36.623 38.460 -1.093 0.000 0.955 789 Y HN 0.218 nan 8.280 nan 0.000 0.495 790 L N -0.628 120.105 121.223 -0.817 0.000 2.010 790 L HA -0.329 4.014 4.340 0.004 0.000 0.219 790 L C 2.509 179.302 176.870 -0.129 0.000 1.077 790 L CA 1.618 56.276 54.840 -0.303 0.000 0.773 790 L CB -0.877 41.166 42.059 -0.026 0.000 0.892 790 L HN 0.302 nan 8.230 nan 0.000 0.436 791 L N -0.913 120.237 121.223 -0.122 0.000 2.083 791 L HA -0.199 4.143 4.340 0.004 0.000 0.209 791 L C 2.409 179.220 176.870 -0.098 0.000 1.083 791 L CA 0.972 55.791 54.840 -0.034 0.000 0.752 791 L CB -0.744 41.343 42.059 0.047 0.000 0.899 791 L HN 0.441 nan 8.230 nan 0.000 0.433 792 N N -0.115 118.474 118.700 -0.185 0.000 2.006 792 N HA -0.236 4.507 4.740 0.004 0.000 0.196 792 N C 1.554 177.005 175.510 -0.098 0.000 1.070 792 N CA 1.578 54.525 53.050 -0.171 0.000 0.859 792 N CB -0.553 37.789 38.487 -0.241 0.000 1.060 792 N HN 0.280 nan 8.380 nan 0.000 0.424 793 W N 1.513 122.789 121.300 -0.040 0.000 2.238 793 W HA -0.324 4.337 4.660 0.003 0.000 0.346 793 W C 2.731 179.161 176.519 -0.150 0.000 1.418 793 W CA 0.372 57.665 57.345 -0.086 0.000 1.403 793 W CB -1.868 27.581 29.460 -0.018 0.000 1.083 793 W HN 0.193 nan 8.180 nan 0.000 0.474 794 C N -0.173 119.174 119.300 0.078 0.000 2.336 794 C HA -0.277 4.185 4.460 0.004 0.000 0.272 794 C C 2.829 177.665 174.990 -0.257 0.000 1.160 794 C CA 2.048 60.962 59.018 -0.174 0.000 1.783 794 C CB -1.411 25.941 27.740 -0.647 0.000 2.050 794 C HN 0.227 nan 8.230 nan 0.000 0.443 795 V N 0.263 120.042 119.914 -0.225 0.000 2.295 795 V HA -0.278 3.844 4.120 0.004 0.000 0.246 795 V C 2.406 178.378 176.094 -0.204 0.000 1.049 795 V CA 2.060 64.277 62.300 -0.138 0.000 1.024 795 V CB -1.008 30.788 31.823 -0.045 0.000 0.648 795 V HN 0.629 nan 8.190 nan 0.000 0.447 796 Q N -0.118 119.522 119.800 -0.267 0.000 1.948 796 Q HA -0.200 4.142 4.340 0.004 0.000 0.205 796 Q C 2.378 178.115 176.000 -0.438 0.000 0.992 796 Q CA 2.257 57.717 55.803 -0.572 0.000 0.849 796 Q CB -0.438 27.910 28.738 -0.651 0.000 0.918 796 Q HN 0.545 nan 8.270 nan 0.000 0.421 797 I N 1.072 121.487 120.570 -0.257 0.000 2.147 797 I HA -0.389 3.783 4.170 0.004 0.000 0.245 797 I C 2.506 178.429 176.117 -0.322 0.000 1.059 797 I CA 1.447 62.628 61.300 -0.198 0.000 1.320 797 I CB -0.549 37.408 38.000 -0.071 0.000 1.021 797 I HN 0.242 nan 8.210 nan 0.000 0.415 798 A N 0.520 123.111 122.820 -0.382 0.000 1.877 798 A HA -0.230 4.093 4.320 0.004 0.000 0.216 798 A C 2.295 179.707 177.584 -0.287 0.000 1.186 798 A CA 1.795 53.581 52.037 -0.418 0.000 0.620 798 A CB -0.478 18.355 19.000 -0.277 0.000 0.822 798 A HN 0.364 nan 8.150 nan 0.000 0.443 799 K N -0.723 119.558 120.400 -0.199 0.000 2.001 799 K HA -0.162 4.161 4.320 0.004 0.000 0.214 799 K C 2.171 178.725 176.600 -0.077 0.000 1.050 799 K CA 1.406 57.634 56.287 -0.098 0.000 0.934 799 K CB -0.673 31.782 32.500 -0.075 0.000 0.718 799 K HN 0.463 nan 8.250 nan 0.000 0.443 800 G N 1.459 110.205 108.800 -0.090 0.000 2.476 800 G HA2 -0.266 3.696 3.960 0.004 0.000 0.218 800 G HA3 -0.266 3.696 3.960 0.004 0.000 0.218 800 G C 1.442 176.270 174.900 -0.120 0.000 1.164 800 G CA 0.953 46.043 45.100 -0.016 0.000 0.768 800 G HN 0.090 nan 8.290 nan 0.000 0.560 801 M N 1.117 120.486 119.600 -0.385 0.000 2.346 801 M HA -0.054 4.428 4.480 0.004 0.000 0.263 801 M C 2.113 178.022 176.300 -0.651 0.000 1.064 801 M CA 0.631 55.503 55.300 -0.712 0.000 1.083 801 M CB -1.201 30.479 32.600 -1.533 0.000 1.399 801 M HN 0.417 nan 8.290 nan 0.000 0.435 802 N N -0.051 118.414 118.700 -0.391 0.000 2.135 802 N HA -0.202 4.540 4.740 0.004 0.000 0.186 802 N C 1.874 177.396 175.510 0.020 0.000 1.027 802 N CA 1.108 54.099 53.050 -0.098 0.000 0.849 802 N CB -0.200 38.288 38.487 0.002 0.000 1.002 802 N HN 0.335 nan 8.380 nan 0.000 0.425 803 Y N 1.862 122.130 120.300 -0.052 0.000 2.274 803 Y HA -0.039 4.513 4.550 0.004 0.000 0.290 803 Y C 2.137 178.047 175.900 0.017 0.000 1.145 803 Y CA 1.170 59.268 58.100 -0.004 0.000 1.203 803 Y CB -0.262 38.201 38.460 0.005 0.000 0.984 803 Y HN 0.074 nan 8.280 nan 0.000 0.533 804 L N -0.307 120.844 121.223 -0.120 0.000 2.131 804 L HA -0.117 4.226 4.340 0.004 0.000 0.206 804 L C 2.487 179.332 176.870 -0.041 0.000 1.087 804 L CA 1.536 56.290 54.840 -0.143 0.000 0.767 804 L CB -0.580 41.482 42.059 0.006 0.000 0.917 804 L HN 0.195 nan 8.230 nan 0.000 0.441 805 E N 0.526 120.757 120.200 0.052 0.000 2.106 805 E HA -0.225 4.128 4.350 0.004 0.000 0.192 805 E C 0.802 177.415 176.600 0.023 0.000 0.984 805 E CA 1.088 57.590 56.400 0.169 0.000 0.806 805 E CB 0.177 29.990 29.700 0.188 0.000 0.750 805 E HN 0.376 nan 8.360 nan 0.000 0.458 806 D N -0.745 119.625 120.400 -0.050 0.000 2.338 806 D HA -0.003 4.639 4.640 0.004 0.000 0.239 806 D C 0.285 176.500 176.300 -0.141 0.000 1.095 806 D CA 0.455 54.413 54.000 -0.069 0.000 0.888 806 D CB 0.367 41.157 40.800 -0.017 0.000 0.899 806 D HN 0.060 nan 8.370 nan 0.000 0.525 807 R N -0.825 119.579 120.500 -0.159 0.000 2.583 807 R HA 0.519 4.861 4.340 0.004 0.000 0.282 807 R C 0.818 177.088 176.300 -0.050 0.000 1.288 807 R CA 0.093 56.091 56.100 -0.169 0.000 1.415 807 R CB -1.511 28.557 30.300 -0.386 0.000 1.331 807 R HN 0.103 nan 8.270 nan 0.000 0.719 808 R N 0.327 120.853 120.500 0.044 0.000 3.121 808 R HA -0.124 4.218 4.340 0.004 0.000 0.233 808 R C 0.270 176.607 176.300 0.062 0.000 0.884 808 R CA 1.732 57.896 56.100 0.107 0.000 0.600 808 R CB -2.343 27.997 30.300 0.067 0.000 1.023 808 R HN 0.590 nan 8.270 nan 0.000 0.482 809 L N -0.772 120.494 121.223 0.072 0.000 2.335 809 L HA 0.921 5.263 4.340 0.004 0.000 0.268 809 L C 0.028 176.881 176.870 -0.027 0.000 1.016 809 L CA -1.020 53.822 54.840 0.003 0.000 0.805 809 L CB 2.513 44.564 42.059 -0.013 0.000 1.311 809 L HN 0.255 nan 8.230 nan 0.000 0.456 810 V N 2.267 122.152 119.914 -0.048 0.000 2.614 810 V HA 0.165 4.287 4.120 0.004 0.000 0.281 810 V C 0.872 176.960 176.094 -0.010 0.000 1.031 810 V CA -0.660 61.622 62.300 -0.029 0.000 0.899 810 V CB 0.993 32.774 31.823 -0.071 0.000 1.037 810 V HN 0.803 nan 8.190 nan 0.000 0.456 811 H N 4.018 123.098 119.070 0.016 0.000 2.319 811 H HA -0.115 4.444 4.556 0.004 0.000 0.299 811 H C 2.089 177.410 175.328 -0.011 0.000 1.092 811 H CA 2.518 58.573 56.048 0.011 0.000 1.302 811 H CB 0.403 30.201 29.762 0.061 0.000 1.373 811 H HN 0.776 nan 8.280 nan 0.000 0.497 812 R N -0.522 120.123 120.500 0.241 0.000 1.354 812 R HA -0.240 4.102 4.340 0.004 0.000 0.055 812 R C -0.502 175.967 176.300 0.282 0.000 0.949 812 R CA 1.895 58.118 56.100 0.206 0.000 1.971 812 R CB -1.619 28.577 30.300 -0.173 0.000 0.284 812 R HN 0.445 nan 8.270 nan 0.000 0.723 813 D N 1.030 121.613 120.400 0.304 0.000 2.434 813 D HA 0.332 4.975 4.640 0.004 0.000 0.275 813 D C -1.083 175.376 176.300 0.266 0.000 1.172 813 D CA -0.541 53.590 54.000 0.220 0.000 0.916 813 D CB 0.932 41.742 40.800 0.016 0.000 1.041 813 D HN 0.275 nan 8.370 nan 0.000 0.501 814 L N 2.362 123.645 121.223 0.101 0.000 2.289 814 L HA 0.920 5.262 4.340 0.004 0.000 0.285 814 L C -1.078 175.808 176.870 0.026 0.000 1.049 814 L CA -0.275 54.473 54.840 -0.152 0.000 0.804 814 L CB 1.147 43.112 42.059 -0.156 0.000 1.195 814 L HN 0.344 nan 8.230 nan 0.000 0.428 815 A N 3.508 126.309 122.820 -0.032 0.000 2.597 815 A HA 0.695 5.018 4.320 0.004 0.000 0.292 815 A C 0.598 178.200 177.584 0.031 0.000 1.057 815 A CA -0.219 51.810 52.037 -0.014 0.000 0.674 815 A CB 0.482 19.148 19.000 -0.557 0.000 1.278 815 A HN 1.390 nan 8.150 nan 0.000 0.416 816 A N 0.825 123.736 122.820 0.152 0.000 1.915 816 A HA -0.233 4.089 4.320 0.004 0.000 0.220 816 A C 2.017 179.614 177.584 0.021 0.000 1.198 816 A CA 2.350 54.446 52.037 0.098 0.000 0.647 816 A CB -0.683 18.416 19.000 0.165 0.000 0.825 816 A HN 0.875 nan 8.150 nan 0.000 0.456 817 R N -0.530 119.959 120.500 -0.018 0.000 2.083 817 R HA -0.117 4.226 4.340 0.004 0.000 0.237 817 R C 1.010 177.292 176.300 -0.030 0.000 1.137 817 R CA 1.496 57.568 56.100 -0.046 0.000 0.951 817 R CB -0.583 29.637 30.300 -0.133 0.000 0.851 817 R HN 0.474 nan 8.270 nan 0.000 0.434 818 N N 0.402 119.065 118.700 -0.061 0.000 2.551 818 N HA 0.013 4.756 4.740 0.004 0.000 0.199 818 N C -1.028 174.525 175.510 0.071 0.000 1.277 818 N CA 0.423 53.488 53.050 0.025 0.000 0.870 818 N CB 0.369 38.866 38.487 0.016 0.000 1.028 818 N HN -0.026 nan 8.380 nan 0.000 0.452 819 V N 0.758 120.692 119.914 0.033 0.000 2.531 819 V HA 0.381 4.503 4.120 0.004 0.000 0.301 819 V C -0.013 176.080 176.094 -0.001 0.000 1.034 819 V CA -0.908 61.403 62.300 0.017 0.000 0.865 819 V CB 2.192 34.003 31.823 -0.020 0.000 0.995 819 V HN -0.023 nan 8.190 nan 0.000 0.424 820 L N 3.804 125.037 121.223 0.017 0.000 2.360 820 L HA 0.605 4.947 4.340 0.004 0.000 0.271 820 L C -0.340 176.513 176.870 -0.028 0.000 1.057 820 L CA -0.977 53.870 54.840 0.013 0.000 0.803 820 L CB 1.983 44.069 42.059 0.045 0.000 1.207 820 L HN 0.398 nan 8.230 nan 0.000 0.445 821 V N 2.401 122.286 119.914 -0.049 0.000 2.334 821 V HA 0.223 4.345 4.120 0.004 0.000 0.267 821 V C 1.012 177.080 176.094 -0.043 0.000 1.040 821 V CA -0.091 62.113 62.300 -0.160 0.000 0.866 821 V CB 0.423 32.014 31.823 -0.386 0.000 1.019 821 V HN 0.994 nan 8.190 nan 0.000 0.468 822 K N 3.655 124.049 120.400 -0.009 0.000 1.979 822 K HA 0.096 4.418 4.320 0.004 0.000 0.213 822 K C 1.125 177.699 176.600 -0.044 0.000 1.036 822 K CA 1.717 58.028 56.287 0.041 0.000 0.954 822 K CB -0.263 32.280 32.500 0.071 0.000 0.743 822 K HN 0.684 nan 8.250 nan 0.000 0.443 823 T N -1.875 112.623 114.554 -0.093 0.000 2.906 823 T HA 0.479 4.831 4.350 0.004 0.000 0.295 823 T C -2.430 172.108 174.700 -0.270 0.000 1.075 823 T CA -1.353 60.611 62.100 -0.226 0.000 1.005 823 T CB 1.867 70.706 68.868 -0.049 0.000 1.136 823 T HN 0.033 nan 8.240 nan 0.000 0.498 824 P HA 0.063 nan 4.420 nan 0.000 0.226 824 P C 0.975 178.114 177.300 -0.269 0.000 1.146 824 P CA 1.217 64.077 63.100 -0.400 0.000 0.773 824 P CB 0.070 31.450 31.700 -0.533 0.000 0.772 825 Q N -1.720 118.042 119.800 -0.064 0.000 2.247 825 Q HA 0.150 4.492 4.340 0.004 0.000 0.211 825 Q C -0.116 176.002 176.000 0.196 0.000 0.861 825 Q CA 0.237 56.109 55.803 0.114 0.000 0.949 825 Q CB -0.686 28.144 28.738 0.153 0.000 1.115 825 Q HN 0.365 nan 8.270 nan 0.000 0.507 826 H N -1.388 117.735 119.070 0.088 0.000 3.128 826 H HA 0.529 5.087 4.556 0.004 0.000 0.336 826 H C -1.291 174.102 175.328 0.108 0.000 1.026 826 H CA -0.518 55.615 56.048 0.141 0.000 1.376 826 H CB 1.983 31.784 29.762 0.065 0.000 1.882 826 H HN 0.286 nan 8.280 nan 0.000 0.479 827 V N 1.636 121.706 119.914 0.260 0.000 2.914 827 V HA 0.671 4.793 4.120 0.004 0.000 0.314 827 V C -0.595 175.651 176.094 0.253 0.000 1.084 827 V CA -1.006 61.388 62.300 0.156 0.000 0.963 827 V CB 2.225 34.049 31.823 0.002 0.000 1.025 827 V HN 0.625 nan 8.190 nan 0.000 0.432 828 K N 2.289 122.775 120.400 0.144 0.000 2.395 828 K HA 0.746 5.069 4.320 0.004 0.000 0.247 828 K C -1.348 175.304 176.600 0.086 0.000 0.973 828 K CA -0.832 55.542 56.287 0.145 0.000 0.828 828 K CB 2.884 35.454 32.500 0.116 0.000 1.272 828 K HN 0.628 nan 8.250 nan 0.000 0.439 829 I N 0.938 121.565 120.570 0.095 0.000 2.498 829 I HA 0.309 4.482 4.170 0.004 0.000 0.301 829 I C 0.035 176.230 176.117 0.131 0.000 0.984 829 I CA -0.459 60.898 61.300 0.095 0.000 1.204 829 I CB 1.976 40.028 38.000 0.087 0.000 1.362 829 I HN 0.541 nan 8.210 nan 0.000 0.471 830 T N 2.232 116.891 114.554 0.175 0.000 2.910 830 T HA 0.451 4.803 4.350 0.004 0.000 0.287 830 T C -1.230 173.615 174.700 0.243 0.000 1.050 830 T CA -0.596 61.608 62.100 0.175 0.000 1.011 830 T CB 2.106 71.077 68.868 0.172 0.000 1.195 830 T HN 0.614 nan 8.240 nan 0.000 0.540 831 D N -1.122 119.371 120.400 0.154 0.000 2.732 831 D HA 0.518 5.161 4.640 0.004 0.000 0.229 831 D C -1.388 175.014 176.300 0.171 0.000 1.152 831 D CA -0.650 53.416 54.000 0.110 0.000 0.854 831 D CB 1.066 41.829 40.800 -0.061 0.000 1.590 831 D HN 0.346 nan 8.370 nan 0.000 0.468 832 F N 1.456 121.325 119.950 -0.135 0.000 2.835 832 F HA 0.395 4.925 4.527 0.004 0.000 0.342 832 F C 1.439 177.154 175.800 -0.141 0.000 1.202 832 F CA -0.342 57.588 58.000 -0.117 0.000 1.240 832 F CB 0.992 39.929 39.000 -0.105 0.000 1.005 832 F HN 0.650 nan 8.300 nan 0.000 0.507 833 G N 0.750 109.539 108.800 -0.018 0.000 2.258 833 G HA2 -0.302 3.660 3.960 0.004 0.000 0.274 833 G HA3 -0.302 3.660 3.960 0.004 0.000 0.274 833 G C 1.117 175.934 174.900 -0.139 0.000 1.021 833 G CA 0.580 45.622 45.100 -0.096 0.000 0.798 833 G HN 0.439 nan 8.290 nan 0.000 0.507 834 L N -0.837 120.290 121.223 -0.159 0.000 2.478 834 L HA 0.207 4.549 4.340 0.004 0.000 0.223 834 L C 2.553 179.221 176.870 -0.336 0.000 1.140 834 L CA 0.932 55.633 54.840 -0.232 0.000 0.842 834 L CB -1.013 40.920 42.059 -0.210 0.000 0.953 834 L HN 0.581 nan 8.230 nan 0.000 0.452 835 A N 1.299 123.926 122.820 -0.322 0.000 2.394 835 A HA 0.419 4.741 4.320 0.004 0.000 0.256 835 A C 0.613 177.979 177.584 -0.363 0.000 1.700 835 A CA 1.030 52.871 52.037 -0.327 0.000 0.887 835 A CB -0.119 18.720 19.000 -0.268 0.000 1.487 835 A HN 0.285 nan 8.150 nan 0.000 0.641 836 K N -3.691 116.545 120.400 -0.274 0.000 2.806 836 K HA 0.638 4.960 4.320 0.004 0.000 0.293 836 K C -0.973 175.553 176.600 -0.123 0.000 1.135 836 K CA -0.043 56.103 56.287 -0.236 0.000 0.960 836 K CB -0.699 31.551 32.500 -0.418 0.000 1.374 836 K HN 2.325 nan 8.250 nan 0.000 0.400 837 L N 2.925 124.108 121.223 -0.067 0.000 2.290 837 L HA 0.873 5.215 4.340 0.004 0.000 0.284 837 L C 0.652 177.532 176.870 0.016 0.000 1.078 837 L CA -0.863 53.962 54.840 -0.026 0.000 0.815 837 L CB 0.142 42.188 42.059 -0.022 0.000 1.162 837 L HN 0.738 nan 8.230 nan 0.000 0.435 838 L N 3.416 124.658 121.223 0.031 0.000 2.371 838 L HA 0.576 4.918 4.340 0.004 0.000 0.272 838 L C 1.170 178.076 176.870 0.060 0.000 1.124 838 L CA -0.343 54.535 54.840 0.065 0.000 0.816 838 L CB 1.011 43.110 42.059 0.067 0.000 1.129 838 L HN 0.810 nan 8.230 nan 0.000 0.448 839 G N 1.418 110.258 108.800 0.066 0.000 2.356 839 G HA2 0.406 4.368 3.960 0.004 0.000 0.312 839 G HA3 0.406 4.368 3.960 0.004 0.000 0.312 839 G C 0.953 175.882 174.900 0.049 0.000 1.096 839 G CA 0.272 45.403 45.100 0.052 0.000 0.950 839 G HN 0.971 nan 8.290 nan 0.000 0.428 840 A N 2.271 125.118 122.820 0.045 0.000 1.532 840 A HA -0.339 3.983 4.320 0.004 0.000 0.351 840 A C 1.956 179.566 177.584 0.044 0.000 4.452 840 A CA 3.394 55.456 52.037 0.042 0.000 0.928 840 A CB -1.163 17.856 19.000 0.031 0.000 0.754 840 A HN 1.508 nan 8.150 nan 0.000 0.598 841 E N -0.959 119.265 120.200 0.039 0.000 2.444 841 E HA 0.468 4.820 4.350 0.004 0.000 0.191 841 E C 0.417 177.041 176.600 0.040 0.000 1.041 841 E CA 1.480 57.900 56.400 0.034 0.000 0.883 841 E CB -0.943 28.770 29.700 0.021 0.000 1.024 841 E HN 1.525 nan 8.360 nan 0.000 0.470 842 E N -0.719 119.516 120.200 0.058 0.000 2.191 842 E HA 0.657 5.009 4.350 0.004 0.000 0.278 842 E C 0.677 177.329 176.600 0.087 0.000 0.972 842 E CA -0.014 56.428 56.400 0.071 0.000 0.804 842 E CB 1.013 30.767 29.700 0.091 0.000 1.110 842 E HN 0.529 nan 8.360 nan 0.000 0.394 843 K N -0.196 120.254 120.400 0.083 0.000 2.474 843 K HA 0.615 4.937 4.320 0.004 0.000 0.202 843 K C 0.912 177.570 176.600 0.096 0.000 1.248 843 K CA 1.344 57.693 56.287 0.103 0.000 0.946 843 K CB 0.260 32.810 32.500 0.083 0.000 1.102 843 K HN 1.277 nan 8.250 nan 0.000 0.541 844 E N -0.450 119.804 120.200 0.091 0.000 2.340 844 E HA 0.629 4.981 4.350 0.004 0.000 0.273 844 E C -1.430 175.276 176.600 0.177 0.000 0.891 844 E CA -0.986 55.482 56.400 0.113 0.000 0.757 844 E CB 1.135 30.880 29.700 0.076 0.000 1.231 844 E HN 0.566 nan 8.360 nan 0.000 0.439 845 Y N 3.172 123.555 120.300 0.138 0.000 2.323 845 Y HA 0.478 5.030 4.550 0.004 0.000 0.331 845 Y C 0.259 176.300 175.900 0.234 0.000 1.092 845 Y CA -0.882 57.316 58.100 0.163 0.000 1.150 845 Y CB 1.143 39.649 38.460 0.076 0.000 1.200 845 Y HN 0.718 nan 8.280 nan 0.000 0.472 846 H N 4.563 123.046 119.070 -0.979 0.000 2.504 846 H HA 0.818 5.377 4.556 0.004 0.000 0.322 846 H C -1.235 173.664 175.328 -0.716 0.000 1.055 846 H CA -0.766 54.924 56.048 -0.596 0.000 1.231 846 H CB 0.765 30.315 29.762 -0.353 0.000 1.417 846 H HN 0.805 nan 8.280 nan 0.000 0.472 851 K N -2.638 117.736 120.400 -0.044 0.000 1.461 851 K HA 0.265 4.587 4.320 0.004 0.000 0.100 851 K C -0.026 176.574 176.600 -0.001 0.000 2.240 851 K CA 0.285 56.563 56.287 -0.016 0.000 0.985 851 K CB 0.144 32.638 32.500 -0.010 0.000 2.432 851 K HN 1.703 nan 8.250 nan 0.000 0.342 852 V N 2.424 122.316 119.914 -0.035 0.000 3.683 852 V HA -0.136 3.986 4.120 0.004 0.000 0.493 852 V C -2.416 173.695 176.094 0.028 0.000 0.682 852 V CA 0.338 62.627 62.300 -0.019 0.000 2.008 852 V CB -0.860 30.994 31.823 0.052 0.000 2.427 852 V HN 0.278 nan 8.190 nan 0.000 0.505 853 P HA 0.045 nan 4.420 nan 0.000 0.259 853 P C 1.288 178.708 177.300 0.200 0.000 1.163 853 P CA 0.451 63.631 63.100 0.133 0.000 0.760 853 P CB 0.455 32.272 31.700 0.195 0.000 0.762 854 I N 3.255 123.886 120.570 0.102 0.000 2.118 854 I HA -0.326 3.846 4.170 0.004 0.000 0.241 854 I C 1.986 178.110 176.117 0.012 0.000 1.070 854 I CA 1.773 63.084 61.300 0.019 0.000 1.327 854 I CB -0.427 37.535 38.000 -0.063 0.000 1.034 854 I HN 0.469 nan 8.210 nan 0.000 0.405 855 K N -0.309 120.087 120.400 -0.006 0.000 2.366 855 K HA -0.218 4.104 4.320 0.004 0.000 0.202 855 K C 1.520 178.094 176.600 -0.045 0.000 1.045 855 K CA 1.322 57.511 56.287 -0.164 0.000 0.934 855 K CB -0.157 32.171 32.500 -0.286 0.000 0.746 855 K HN 0.528 nan 8.250 nan 0.000 0.470 856 W N 0.797 122.117 121.300 0.034 0.000 3.220 856 W HA 0.176 4.839 4.660 0.006 0.000 0.328 856 W C -0.028 176.528 176.519 0.061 0.000 1.205 856 W CA -0.339 57.070 57.345 0.107 0.000 1.773 856 W CB 0.128 29.658 29.460 0.115 0.000 1.086 856 W HN 0.040 nan 8.180 nan 0.000 0.622 857 M N -0.835 118.806 119.600 0.070 0.000 2.644 857 M HA 0.686 5.168 4.480 0.004 0.000 0.316 857 M C 0.469 176.286 176.300 -0.804 0.000 1.200 857 M CA -0.568 54.623 55.300 -0.181 0.000 0.944 857 M CB 0.596 33.131 32.600 -0.108 0.000 1.691 857 M HN -0.222 nan 8.290 nan 0.000 0.471 858 A N 0.864 123.074 122.820 -1.017 0.000 2.275 858 A HA 0.294 4.616 4.320 0.004 0.000 0.276 858 A C 0.832 177.673 177.584 -1.238 0.000 1.232 858 A CA -0.076 50.931 52.037 -1.717 0.000 0.814 858 A CB -0.108 18.483 19.000 -0.682 0.000 1.145 858 A HN 0.943 nan 8.150 nan 0.000 0.508 859 L N -0.769 119.868 121.223 -0.976 0.000 2.249 859 L HA 0.046 4.389 4.340 0.004 0.000 0.207 859 L C 2.381 179.088 176.870 -0.272 0.000 1.090 859 L CA 2.115 56.666 54.840 -0.482 0.000 0.802 859 L CB -0.862 41.062 42.059 -0.226 0.000 0.947 859 L HN 0.823 nan 8.230 nan 0.000 0.453 860 E N -1.742 118.339 120.200 -0.199 0.000 2.347 860 E HA -0.083 4.269 4.350 0.004 0.000 0.196 860 E C 1.707 178.203 176.600 -0.174 0.000 1.008 860 E CA 0.983 57.352 56.400 -0.052 0.000 0.852 860 E CB -0.370 29.314 29.700 -0.026 0.000 0.783 860 E HN 0.388 nan 8.360 nan 0.000 0.505 861 S N 0.740 116.230 115.700 -0.351 0.000 2.395 861 S HA 0.094 4.566 4.470 0.004 0.000 0.225 861 S C 2.004 176.416 174.600 -0.314 0.000 1.027 861 S CA 0.466 58.356 58.200 -0.517 0.000 0.965 861 S CB -0.053 62.774 63.200 -0.622 0.000 0.812 861 S HN 0.220 nan 8.310 nan 0.000 0.482 862 I N 1.134 121.541 120.570 -0.272 0.000 2.272 862 I HA -0.065 4.107 4.170 0.004 0.000 0.235 862 I C 1.964 177.967 176.117 -0.190 0.000 1.071 862 I CA 0.926 62.106 61.300 -0.200 0.000 1.374 862 I CB -0.396 37.473 38.000 -0.219 0.000 1.121 862 I HN 0.183 nan 8.210 nan 0.000 0.420 863 L N 0.075 121.150 121.223 -0.246 0.000 2.083 863 L HA -0.203 4.139 4.340 0.004 0.000 0.209 863 L C 1.541 178.113 176.870 -0.498 0.000 1.083 863 L CA 1.249 55.864 54.840 -0.375 0.000 0.752 863 L CB -0.586 41.198 42.059 -0.457 0.000 0.899 863 L HN 0.445 nan 8.230 nan 0.000 0.433 864 H N -0.379 118.629 119.070 -0.104 0.000 2.567 864 H HA 0.231 4.789 4.556 0.004 0.000 0.267 864 H C 0.021 175.305 175.328 -0.073 0.000 1.148 864 H CA -0.435 55.566 56.048 -0.079 0.000 1.031 864 H CB 0.445 30.162 29.762 -0.076 0.000 1.691 864 H HN 0.042 nan 8.280 nan 0.000 0.588 865 R N 0.731 121.229 120.500 -0.003 0.000 3.118 865 R HA -0.172 4.170 4.340 0.004 0.000 0.238 865 R C -0.616 175.722 176.300 0.062 0.000 0.884 865 R CA 0.413 56.543 56.100 0.049 0.000 0.601 865 R CB -2.283 28.079 30.300 0.104 0.000 1.009 865 R HN 0.399 nan 8.270 nan 0.000 0.478 866 I N 0.298 120.799 120.570 -0.115 0.000 2.433 866 I HA 0.314 4.487 4.170 0.004 0.000 0.292 866 I C -0.373 175.570 176.117 -0.291 0.000 1.001 866 I CA -1.020 60.243 61.300 -0.061 0.000 1.119 866 I CB 1.452 39.431 38.000 -0.036 0.000 1.289 866 I HN -0.031 nan 8.210 nan 0.000 0.438 867 Y N 3.673 124.062 120.300 0.148 0.000 2.326 867 Y HA 0.491 5.043 4.550 0.004 0.000 0.331 867 Y C 0.264 176.232 175.900 0.113 0.000 0.962 867 Y CA -0.775 57.412 58.100 0.146 0.000 1.167 867 Y CB 2.011 40.589 38.460 0.197 0.000 1.148 867 Y HN 0.481 nan 8.280 nan 0.000 0.463 868 T N -1.931 112.717 114.554 0.157 0.000 2.907 868 T HA 0.264 4.617 4.350 0.004 0.000 0.292 868 T C 0.645 175.440 174.700 0.160 0.000 1.043 868 T CA -0.850 61.321 62.100 0.119 0.000 1.003 868 T CB 1.258 70.191 68.868 0.108 0.000 1.084 868 T HN 0.660 nan 8.240 nan 0.000 0.483 869 H N 0.664 119.837 119.070 0.171 0.000 2.472 869 H HA -0.126 4.433 4.556 0.004 0.000 0.296 869 H C 1.814 177.224 175.328 0.136 0.000 1.120 869 H CA 1.886 58.054 56.048 0.200 0.000 1.250 869 H CB 0.214 30.072 29.762 0.161 0.000 1.366 869 H HN 0.543 nan 8.280 nan 0.000 0.524 870 Q N 0.046 119.971 119.800 0.208 0.000 2.212 870 Q HA -0.033 4.309 4.340 0.004 0.000 0.199 870 Q C 2.506 178.607 176.000 0.169 0.000 0.950 870 Q CA 0.959 56.826 55.803 0.107 0.000 0.863 870 Q CB -0.117 28.681 28.738 0.100 0.000 0.944 870 Q HN 0.550 nan 8.270 nan 0.000 0.465 871 S N 1.126 116.934 115.700 0.181 0.000 2.382 871 S HA -0.154 4.318 4.470 0.004 0.000 0.228 871 S C 1.350 176.129 174.600 0.297 0.000 1.027 871 S CA 1.293 59.601 58.200 0.179 0.000 0.991 871 S CB -0.250 62.981 63.200 0.052 0.000 0.823 871 S HN 0.150 nan 8.310 nan 0.000 0.469 872 D N 1.902 122.502 120.400 0.333 0.000 2.116 872 D HA -0.076 4.566 4.640 0.004 0.000 0.193 872 D C 2.088 178.706 176.300 0.529 0.000 0.998 872 D CA 1.197 55.470 54.000 0.455 0.000 0.836 872 D CB -0.807 40.344 40.800 0.586 0.000 0.951 872 D HN 0.312 nan 8.370 nan 0.000 0.449 873 V N 0.682 120.785 119.914 0.315 0.000 2.278 873 V HA -0.260 3.862 4.120 0.004 0.000 0.251 873 V C 2.150 178.523 176.094 0.466 0.000 1.062 873 V CA 1.744 64.171 62.300 0.211 0.000 1.038 873 V CB -0.646 31.123 31.823 -0.089 0.000 0.646 873 V HN 0.418 nan 8.190 nan 0.000 0.447 874 W N 1.110 122.574 121.300 0.273 0.000 2.342 874 W HA -0.176 4.486 4.660 0.004 0.000 0.297 874 W C 2.552 179.323 176.519 0.419 0.000 1.213 874 W CA 1.996 59.578 57.345 0.394 0.000 1.251 874 W CB -0.684 28.935 29.460 0.265 0.000 1.136 874 W HN 0.325 nan 8.180 nan 0.000 0.526 875 S N -0.029 116.107 115.700 0.726 0.000 2.356 875 S HA -0.266 4.206 4.470 0.004 0.000 0.223 875 S C 1.564 176.522 174.600 0.596 0.000 1.032 875 S CA 1.625 60.198 58.200 0.621 0.000 1.005 875 S CB -1.196 62.291 63.200 0.478 0.000 0.867 875 S HN 0.405 nan 8.310 nan 0.000 0.449 876 Y N 2.661 123.224 120.300 0.437 0.000 2.207 876 Y HA -0.121 4.432 4.550 0.005 0.000 0.287 876 Y C 2.259 178.345 175.900 0.311 0.000 1.156 876 Y CA 1.121 59.430 58.100 0.349 0.000 1.182 876 Y CB -1.068 37.625 38.460 0.388 0.000 0.979 876 Y HN 0.183 nan 8.280 nan 0.000 0.521 877 G N -0.305 108.533 108.800 0.064 0.000 2.422 877 G HA2 -0.216 3.747 3.960 0.004 0.000 0.218 877 G HA3 -0.216 3.747 3.960 0.004 0.000 0.218 877 G C 1.636 176.654 174.900 0.197 0.000 1.146 877 G CA 1.580 46.581 45.100 -0.166 0.000 0.769 877 G HN 0.394 nan 8.290 nan 0.000 0.547 878 V N 1.105 121.310 119.914 0.484 0.000 2.307 878 V HA -0.180 3.943 4.120 0.004 0.000 0.245 878 V C 3.055 179.359 176.094 0.351 0.000 1.045 878 V CA 2.297 64.826 62.300 0.381 0.000 1.024 878 V CB -1.374 30.520 31.823 0.119 0.000 0.651 878 V HN 0.374 nan 8.190 nan 0.000 0.449 879 T N 1.082 115.848 114.554 0.353 0.000 2.570 879 T HA -0.249 4.103 4.350 0.004 0.000 0.266 879 T C 1.971 176.786 174.700 0.192 0.000 1.071 879 T CA 2.182 64.480 62.100 0.330 0.000 1.172 879 T CB -0.658 68.408 68.868 0.331 0.000 0.864 879 T HN 0.280 nan 8.240 nan 0.000 0.421 880 V N 0.169 120.090 119.914 0.011 0.000 2.233 880 V HA -0.273 3.849 4.120 0.004 0.000 0.252 880 V C 2.019 178.139 176.094 0.042 0.000 1.063 880 V CA 2.217 64.478 62.300 -0.065 0.000 1.032 880 V CB -1.090 30.550 31.823 -0.306 0.000 0.645 880 V HN 0.608 nan 8.190 nan 0.000 0.446 881 W N 1.125 122.392 121.300 -0.055 0.000 2.290 881 W HA -0.258 4.402 4.660 0.000 0.000 0.328 881 W C 2.507 179.026 176.519 -0.000 0.000 1.272 881 W CA 2.664 60.002 57.345 -0.011 0.000 1.262 881 W CB -0.461 29.033 29.460 0.058 0.000 1.151 881 W HN 0.334 nan 8.180 nan 0.000 0.473 882 E N -0.165 120.175 120.200 0.232 0.000 2.037 882 E HA -0.345 4.008 4.350 0.004 0.000 0.214 882 E C 2.119 178.661 176.600 -0.096 0.000 1.041 882 E CA 2.522 58.977 56.400 0.091 0.000 0.872 882 E CB -1.251 28.614 29.700 0.275 0.000 0.785 882 E HN 0.383 nan 8.360 nan 0.000 0.476 883 L N 0.184 121.409 121.223 0.004 0.000 2.010 883 L HA -0.296 4.046 4.340 0.004 0.000 0.219 883 L C 2.780 179.521 176.870 -0.216 0.000 1.077 883 L CA 1.227 56.070 54.840 0.005 0.000 0.773 883 L CB -0.768 41.362 42.059 0.119 0.000 0.892 883 L HN 0.228 nan 8.230 nan 0.000 0.436 884 M N 0.251 119.687 119.600 -0.273 0.000 2.082 884 M HA -0.162 4.321 4.480 0.004 0.000 0.258 884 M C 2.435 178.309 176.300 -0.710 0.000 1.071 884 M CA 2.546 57.582 55.300 -0.439 0.000 1.103 884 M CB -1.846 30.567 32.600 -0.311 0.000 1.307 884 M HN 0.511 nan 8.290 nan 0.000 0.409 885 T N -2.881 111.257 114.554 -0.693 0.000 3.227 885 T HA 0.019 4.371 4.350 0.004 0.000 0.257 885 T C 0.136 174.674 174.700 -0.271 0.000 1.162 885 T CA -0.260 61.469 62.100 -0.618 0.000 1.051 885 T CB -1.006 67.265 68.868 -0.994 0.000 0.953 885 T HN 0.234 nan 8.240 nan 0.000 0.535 886 F N 1.231 121.106 119.950 -0.126 0.000 2.803 886 F HA -0.035 4.493 4.527 0.002 0.000 0.323 886 F C 1.343 177.118 175.800 -0.041 0.000 1.033 886 F CA 0.451 58.428 58.000 -0.039 0.000 1.066 886 F CB -2.244 36.740 39.000 -0.027 0.000 1.283 886 F HN 0.555 nan 8.300 nan 0.000 0.816 887 G N 0.626 109.481 108.800 0.091 0.000 2.258 887 G HA2 -0.286 3.676 3.960 0.004 0.000 0.274 887 G HA3 -0.286 3.676 3.960 0.004 0.000 0.274 887 G C 0.544 175.513 174.900 0.116 0.000 1.021 887 G CA 0.430 45.600 45.100 0.117 0.000 0.798 887 G HN 0.813 nan 8.290 nan 0.000 0.507 888 S N 0.099 115.808 115.700 0.014 0.000 2.573 888 S HA 0.542 5.014 4.470 0.004 0.000 0.277 888 S C 0.880 175.657 174.600 0.296 0.000 1.346 888 S CA 0.408 58.651 58.200 0.072 0.000 1.034 888 S CB 0.912 64.045 63.200 -0.112 0.000 0.879 888 S HN 1.229 nan 8.310 nan 0.000 0.528 889 K N 3.594 124.175 120.400 0.302 0.000 2.349 889 K HA 0.312 4.634 4.320 0.004 0.000 0.289 889 K C -2.517 174.274 176.600 0.318 0.000 1.064 889 K CA -2.101 54.365 56.287 0.299 0.000 0.947 889 K CB -0.963 31.664 32.500 0.211 0.000 1.007 889 K HN 0.540 nan 8.250 nan 0.000 0.478 890 P HA 0.033 nan 4.420 nan 0.000 0.262 890 P C -0.548 176.698 177.300 -0.090 0.000 1.199 890 P CA 0.644 63.507 63.100 -0.396 0.000 0.763 890 P CB -0.084 31.262 31.700 -0.591 0.000 0.790 891 Y N -0.243 119.849 120.300 -0.347 0.000 4.167 891 Y HA -0.308 4.244 4.550 0.004 0.000 0.343 891 Y C 0.906 176.760 175.900 -0.076 0.000 1.160 891 Y CA 1.177 59.153 58.100 -0.207 0.000 1.963 891 Y CB -2.831 35.490 38.460 -0.232 0.000 0.922 891 Y HN 0.351 nan 8.280 nan 0.000 0.443 892 D N 1.148 121.630 120.400 0.136 0.000 5.561 892 D HA 0.184 4.826 4.640 0.004 0.000 0.166 892 D C 1.226 177.578 176.300 0.087 0.000 1.127 892 D CA 2.776 56.844 54.000 0.113 0.000 0.720 892 D CB -0.237 40.641 40.800 0.130 0.000 1.322 892 D HN 0.932 nan 8.370 nan 0.000 0.745 893 G N 2.949 111.788 108.800 0.065 0.000 2.541 893 G HA2 -0.198 3.764 3.960 0.004 0.000 0.201 893 G HA3 -0.198 3.764 3.960 0.004 0.000 0.201 893 G C 0.511 175.429 174.900 0.030 0.000 1.026 893 G CA -0.059 45.069 45.100 0.047 0.000 0.687 893 G HN 0.555 nan 8.290 nan 0.000 0.492 894 I N 3.607 124.195 120.570 0.031 0.000 2.291 894 I HA 0.315 4.487 4.170 0.004 0.000 0.290 894 I C -1.904 174.187 176.117 -0.044 0.000 1.050 894 I CA -1.892 59.407 61.300 -0.001 0.000 1.245 894 I CB 1.248 39.253 38.000 0.009 0.000 1.405 894 I HN -0.078 nan 8.210 nan 0.000 0.478 895 P HA -0.202 nan 4.420 nan 0.000 0.270 895 P C 0.520 177.760 177.300 -0.102 0.000 1.167 895 P CA 0.308 63.375 63.100 -0.054 0.000 0.759 895 P CB 0.651 32.326 31.700 -0.042 0.000 0.777 896 A N 2.000 124.765 122.820 -0.092 0.000 2.239 896 A HA -0.070 4.252 4.320 0.004 0.000 0.209 896 A C 1.791 179.301 177.584 -0.125 0.000 1.171 896 A CA 1.461 53.423 52.037 -0.124 0.000 0.768 896 A CB -0.956 18.003 19.000 -0.068 0.000 0.790 896 A HN 0.583 nan 8.150 nan 0.000 0.478 897 S N -0.454 115.184 115.700 -0.103 0.000 2.387 897 S HA -0.019 4.453 4.470 0.004 0.000 0.221 897 S C 1.538 176.074 174.600 -0.106 0.000 1.041 897 S CA 0.718 58.863 58.200 -0.091 0.000 0.959 897 S CB -0.404 62.758 63.200 -0.063 0.000 0.843 897 S HN 0.606 nan 8.310 nan 0.000 0.488 898 E N 0.832 120.968 120.200 -0.106 0.000 2.418 898 E HA 0.015 4.367 4.350 0.004 0.000 0.197 898 E C 1.434 177.951 176.600 -0.137 0.000 1.026 898 E CA 0.211 56.550 56.400 -0.101 0.000 0.862 898 E CB -0.213 29.442 29.700 -0.076 0.000 0.799 898 E HN 0.372 nan 8.360 nan 0.000 0.518 899 I N 1.270 121.709 120.570 -0.217 0.000 2.300 899 I HA -0.328 3.845 4.170 0.004 0.000 0.252 899 I C 2.533 178.539 176.117 -0.184 0.000 1.119 899 I CA 1.539 62.657 61.300 -0.302 0.000 1.384 899 I CB -1.624 36.097 38.000 -0.465 0.000 1.062 899 I HN 0.117 nan 8.210 nan 0.000 0.426 900 S N 0.395 116.005 115.700 -0.151 0.000 2.336 900 S HA -0.099 4.374 4.470 0.004 0.000 0.216 900 S C 2.117 176.672 174.600 -0.075 0.000 1.032 900 S CA 1.004 59.135 58.200 -0.116 0.000 0.973 900 S CB -0.827 62.299 63.200 -0.123 0.000 0.888 900 S HN 0.401 nan 8.310 nan 0.000 0.455 901 S N 3.186 118.842 115.700 -0.072 0.000 2.421 901 S HA -0.176 4.296 4.470 0.004 0.000 0.239 901 S C 1.931 176.512 174.600 -0.031 0.000 1.054 901 S CA 1.953 60.123 58.200 -0.049 0.000 1.035 901 S CB -0.988 62.182 63.200 -0.050 0.000 0.840 901 S HN 0.827 nan 8.310 nan 0.000 0.475 902 I N -2.317 118.234 120.570 -0.033 0.000 3.339 902 I HA 0.236 4.408 4.170 0.004 0.000 0.285 902 I C 1.976 178.101 176.117 0.013 0.000 1.201 902 I CA 0.220 61.516 61.300 -0.007 0.000 1.434 902 I CB -0.339 37.659 38.000 -0.003 0.000 1.152 902 I HN 0.067 nan 8.210 nan 0.000 0.443 903 L N 1.868 123.096 121.223 0.009 0.000 2.187 903 L HA -0.142 4.200 4.340 0.004 0.000 0.213 903 L C 2.415 179.328 176.870 0.072 0.000 1.100 903 L CA 1.923 56.801 54.840 0.063 0.000 0.765 903 L CB -0.520 41.571 42.059 0.053 0.000 0.904 903 L HN 0.289 nan 8.230 nan 0.000 0.437 904 E N -0.870 119.348 120.200 0.030 0.000 2.086 904 E HA -0.115 4.237 4.350 0.004 0.000 0.190 904 E C 2.042 178.662 176.600 0.032 0.000 0.975 904 E CA 0.966 57.384 56.400 0.030 0.000 0.813 904 E CB -0.224 29.479 29.700 0.005 0.000 0.768 904 E HN 0.458 nan 8.360 nan 0.000 0.457 905 K N 1.106 121.520 120.400 0.023 0.000 2.616 905 K HA 0.052 4.375 4.320 0.004 0.000 0.192 905 K C 1.102 177.721 176.600 0.031 0.000 1.031 905 K CA 0.787 57.087 56.287 0.022 0.000 1.004 905 K CB -1.310 31.198 32.500 0.014 0.000 0.810 905 K HN 0.342 nan 8.250 nan 0.000 0.497 906 G N 1.020 109.846 108.800 0.043 0.000 2.333 906 G HA2 -0.203 3.759 3.960 0.004 0.000 0.296 906 G HA3 -0.203 3.759 3.960 0.004 0.000 0.296 906 G C -0.457 174.470 174.900 0.045 0.000 1.059 906 G CA 0.226 45.355 45.100 0.049 0.000 1.050 906 G HN 0.601 nan 8.290 nan 0.000 0.508 907 E N -0.107 120.120 120.200 0.044 0.000 2.195 907 E HA 0.653 5.005 4.350 0.004 0.000 0.271 907 E C 0.291 176.903 176.600 0.020 0.000 0.923 907 E CA -0.849 55.573 56.400 0.037 0.000 0.790 907 E CB 1.626 31.347 29.700 0.034 0.000 1.155 907 E HN 0.301 nan 8.360 nan 0.000 0.402 908 R N 1.135 121.644 120.500 0.015 0.000 2.855 908 R HA 0.434 4.777 4.340 0.004 0.000 0.266 908 R C -0.594 175.650 176.300 -0.093 0.000 1.034 908 R CA -1.309 54.770 56.100 -0.034 0.000 0.944 908 R CB 0.328 30.775 30.300 0.245 0.000 1.219 908 R HN 0.302 nan 8.270 nan 0.000 0.474 909 L N 3.525 124.577 121.223 -0.285 0.000 2.529 909 L HA 0.092 4.434 4.340 0.004 0.000 0.287 909 L C -1.412 175.479 176.870 0.036 0.000 1.241 909 L CA -0.118 54.424 54.840 -0.498 0.000 0.857 909 L CB -0.530 40.824 42.059 -1.176 0.000 1.113 909 L HN 0.433 nan 8.230 nan 0.000 0.504 910 P HA -0.061 nan 4.420 nan 0.000 0.273 910 P C -0.930 176.633 177.300 0.438 0.000 1.258 910 P CA -0.535 62.712 63.100 0.245 0.000 0.802 910 P CB 0.460 32.289 31.700 0.215 0.000 1.040 911 Q N 0.403 120.279 119.800 0.127 0.000 2.261 911 Q HA 0.280 4.622 4.340 0.004 0.000 0.252 911 Q C -2.138 173.875 176.000 0.022 0.000 0.915 911 Q CA -1.910 53.818 55.803 -0.125 0.000 0.915 911 Q CB 0.319 28.668 28.738 -0.648 0.000 1.204 911 Q HN 0.247 nan 8.270 nan 0.000 0.421 912 P HA 0.128 nan 4.420 nan 0.000 0.276 912 P C -2.337 174.907 177.300 -0.095 0.000 1.264 912 P CA -1.170 61.867 63.100 -0.104 0.000 0.769 912 P CB 0.972 32.580 31.700 -0.153 0.000 0.840 913 P HA -0.226 nan 4.420 nan 0.000 0.217 913 P C 1.306 178.581 177.300 -0.042 0.000 1.158 913 P CA 1.376 64.446 63.100 -0.050 0.000 0.887 913 P CB -0.364 31.323 31.700 -0.022 0.000 0.792 914 I N -4.198 116.341 120.570 -0.051 0.000 3.334 914 I HA 0.023 4.195 4.170 0.004 0.000 0.282 914 I C -0.167 175.934 176.117 -0.026 0.000 1.313 914 I CA 0.441 61.724 61.300 -0.029 0.000 1.396 914 I CB -0.705 37.272 38.000 -0.039 0.000 1.054 914 I HN -0.180 nan 8.210 nan 0.000 0.495 915 C N 3.141 122.421 119.300 -0.035 0.000 2.265 915 C HA 0.394 4.856 4.460 0.004 0.000 0.332 915 C C 1.213 176.210 174.990 0.012 0.000 1.248 915 C CA -0.472 58.550 59.018 0.006 0.000 1.727 915 C CB 0.007 27.765 27.740 0.029 0.000 2.348 915 C HN 0.589 nan 8.230 nan 0.000 0.519 916 T N 1.025 115.611 114.554 0.053 0.000 2.900 916 T HA 0.145 4.498 4.350 0.004 0.000 0.307 916 T C 1.205 175.936 174.700 0.053 0.000 1.065 916 T CA -0.446 61.684 62.100 0.050 0.000 1.105 916 T CB 0.390 69.320 68.868 0.102 0.000 0.979 916 T HN 0.697 nan 8.240 nan 0.000 0.544 917 I N -2.023 118.558 120.570 0.019 0.000 3.294 917 I HA 0.023 4.195 4.170 0.004 0.000 0.287 917 I C 0.669 176.828 176.117 0.070 0.000 1.328 917 I CA 0.936 62.252 61.300 0.027 0.000 1.375 917 I CB -0.573 37.422 38.000 -0.009 0.000 1.045 917 I HN 0.483 nan 8.210 nan 0.000 0.522 918 D N 0.751 121.195 120.400 0.074 0.000 2.323 918 D HA 0.013 4.655 4.640 0.004 0.000 0.218 918 D C 2.276 178.549 176.300 -0.044 0.000 0.973 918 D CA 0.733 54.756 54.000 0.037 0.000 0.890 918 D CB 0.386 41.257 40.800 0.120 0.000 1.011 918 D HN 0.222 nan 8.370 nan 0.000 0.499 919 V N 0.598 120.512 119.914 0.001 0.000 2.255 919 V HA -0.236 3.886 4.120 0.004 0.000 0.243 919 V C 2.016 178.089 176.094 -0.035 0.000 1.038 919 V CA 1.318 63.582 62.300 -0.060 0.000 1.008 919 V CB -0.891 30.964 31.823 0.054 0.000 0.645 919 V HN 0.185 nan 8.190 nan 0.000 0.449 920 Y N 0.395 120.637 120.300 -0.097 0.000 2.038 920 Y HA -0.398 4.156 4.550 0.007 0.000 0.266 920 Y C 2.689 178.472 175.900 -0.195 0.000 1.220 920 Y CA 2.422 60.448 58.100 -0.124 0.000 1.107 920 Y CB -0.465 37.946 38.460 -0.082 0.000 0.932 920 Y HN 0.075 nan 8.280 nan 0.000 0.500 921 M N -0.271 119.262 119.600 -0.111 0.000 2.192 921 M HA -0.281 4.202 4.480 0.004 0.000 0.259 921 M C 2.210 178.326 176.300 -0.307 0.000 1.071 921 M CA 1.625 56.800 55.300 -0.208 0.000 1.082 921 M CB -1.223 31.318 32.600 -0.099 0.000 1.373 921 M HN 0.455 nan 8.290 nan 0.000 0.408 922 I N -1.192 119.193 120.570 -0.309 0.000 2.676 922 I HA -0.284 3.888 4.170 0.004 0.000 0.259 922 I C 2.208 178.103 176.117 -0.370 0.000 1.194 922 I CA 0.515 61.631 61.300 -0.306 0.000 1.473 922 I CB -0.115 37.672 38.000 -0.355 0.000 1.096 922 I HN 0.295 nan 8.210 nan 0.000 0.443 923 M N -0.335 118.941 119.600 -0.539 0.000 2.095 923 M HA -0.115 4.368 4.480 0.004 0.000 0.257 923 M C 2.409 177.925 176.300 -1.307 0.000 1.089 923 M CA 1.316 56.084 55.300 -0.887 0.000 1.138 923 M CB -0.663 31.374 32.600 -0.938 0.000 1.303 923 M HN -0.039 nan 8.290 nan 0.000 0.422 924 V N 1.216 120.389 119.914 -1.236 0.000 2.546 924 V HA -0.290 3.832 4.120 0.004 0.000 0.254 924 V C 2.378 178.126 176.094 -0.578 0.000 1.076 924 V CA 1.897 63.635 62.300 -0.936 0.000 1.087 924 V CB -0.880 30.542 31.823 -0.669 0.000 0.674 924 V HN 0.458 nan 8.190 nan 0.000 0.470 925 K N -0.566 119.535 120.400 -0.497 0.000 2.097 925 K HA -0.156 4.166 4.320 0.004 0.000 0.205 925 K C 2.006 178.452 176.600 -0.256 0.000 1.050 925 K CA 1.799 57.908 56.287 -0.297 0.000 0.938 925 K CB -0.251 32.107 32.500 -0.236 0.000 0.718 925 K HN 0.598 nan 8.250 nan 0.000 0.442 926 C N 0.023 119.107 119.300 -0.360 0.000 2.456 926 C HA 0.036 4.499 4.460 0.004 0.000 0.279 926 C C 1.040 175.960 174.990 -0.118 0.000 1.427 926 C CA -0.477 58.426 59.018 -0.191 0.000 1.778 926 C CB -1.066 26.576 27.740 -0.164 0.000 1.842 926 C HN 0.569 nan 8.230 nan 0.000 0.531 927 W N 0.465 121.421 121.300 -0.574 0.000 3.305 927 W HA 0.424 5.085 4.660 0.002 0.000 0.392 927 W C 0.650 176.841 176.519 -0.547 0.000 1.121 927 W CA -1.446 55.229 57.345 -1.116 0.000 1.909 927 W CB -1.317 27.366 29.460 -1.295 0.000 1.065 927 W HN 0.296 nan 8.180 nan 0.000 0.714 928 M N 0.484 120.066 119.600 -0.029 0.000 2.245 928 M HA -0.033 4.450 4.480 0.004 0.000 0.330 928 M C 1.507 177.918 176.300 0.185 0.000 1.098 928 M CA 0.136 55.466 55.300 0.050 0.000 1.172 928 M CB 1.101 33.717 32.600 0.026 0.000 1.467 928 M HN -0.222 nan 8.290 nan 0.000 0.454 929 I N 0.610 121.278 120.570 0.162 0.000 2.233 929 I HA -0.140 4.032 4.170 0.004 0.000 0.243 929 I C 0.755 176.960 176.117 0.147 0.000 1.093 929 I CA 1.214 62.628 61.300 0.189 0.000 1.380 929 I CB -0.863 37.212 38.000 0.125 0.000 1.067 929 I HN 0.707 nan 8.210 nan 0.000 0.413 930 D N 0.568 121.027 120.400 0.099 0.000 2.417 930 D HA 0.230 4.872 4.640 0.004 0.000 0.250 930 D C 1.113 177.469 176.300 0.093 0.000 1.166 930 D CA 0.404 54.449 54.000 0.074 0.000 0.881 930 D CB 1.292 42.120 40.800 0.047 0.000 1.164 930 D HN 0.206 nan 8.370 nan 0.000 0.467 931 A N 3.836 126.708 122.820 0.087 0.000 1.970 931 A HA -0.054 4.269 4.320 0.004 0.000 0.216 931 A C 1.288 178.914 177.584 0.070 0.000 1.170 931 A CA 0.723 52.819 52.037 0.099 0.000 0.645 931 A CB 0.175 19.225 19.000 0.084 0.000 0.816 931 A HN 0.674 nan 8.150 nan 0.000 0.447 932 D N 0.078 120.506 120.400 0.048 0.000 2.889 932 D HA 0.149 4.791 4.640 0.004 0.000 0.243 932 D C 0.844 177.157 176.300 0.021 0.000 1.270 932 D CA 0.790 54.809 54.000 0.032 0.000 0.838 932 D CB 0.280 41.097 40.800 0.028 0.000 1.040 932 D HN 0.527 nan 8.370 nan 0.000 0.480 933 S N -1.403 114.311 115.700 0.023 0.000 2.679 933 S HA 0.168 4.641 4.470 0.004 0.000 0.258 933 S C 0.907 175.505 174.600 -0.003 0.000 1.068 933 S CA -0.497 57.709 58.200 0.010 0.000 1.115 933 S CB 1.152 64.361 63.200 0.016 0.000 1.078 933 S HN 0.011 nan 8.310 nan 0.000 0.603 934 R N 1.938 122.441 120.500 0.005 0.000 2.649 934 R HA 0.453 4.795 4.340 0.004 0.000 0.270 934 R C -2.850 173.423 176.300 -0.043 0.000 1.105 934 R CA -1.789 54.301 56.100 -0.016 0.000 1.193 934 R CB -0.435 29.875 30.300 0.017 0.000 1.120 934 R HN 0.166 nan 8.270 nan 0.000 0.561 935 P HA 0.028 nan 4.420 nan 0.000 0.271 935 P C -0.903 176.335 177.300 -0.103 0.000 1.233 935 P CA 0.185 63.247 63.100 -0.062 0.000 0.764 935 P CB 0.540 32.213 31.700 -0.044 0.000 0.825 936 K N 3.014 123.363 120.400 -0.084 0.000 2.168 936 K HA 0.176 4.499 4.320 0.004 0.000 0.258 936 K C 1.160 177.715 176.600 -0.075 0.000 1.010 936 K CA -0.156 56.061 56.287 -0.117 0.000 0.929 936 K CB 0.286 32.760 32.500 -0.043 0.000 0.998 936 K HN 0.370 nan 8.250 nan 0.000 0.479 937 F N 1.667 121.635 119.950 0.031 0.000 2.026 937 F HA -0.322 4.208 4.527 0.004 0.000 0.296 937 F C 3.000 178.803 175.800 0.005 0.000 1.133 937 F CA 2.220 60.224 58.000 0.007 0.000 1.188 937 F CB -0.483 38.513 39.000 -0.006 0.000 0.968 937 F HN 0.699 nan 8.300 nan 0.000 0.476 938 R N 0.740 121.362 120.500 0.204 0.000 2.189 938 R HA -0.308 4.034 4.340 0.004 0.000 0.252 938 R C 1.787 178.146 176.300 0.097 0.000 1.134 938 R CA 2.424 58.594 56.100 0.117 0.000 0.954 938 R CB -1.999 28.346 30.300 0.076 0.000 0.890 938 R HN 0.535 nan 8.270 nan 0.000 0.443 939 E N 0.278 120.525 120.200 0.078 0.000 2.049 939 E HA -0.144 4.209 4.350 0.004 0.000 0.198 939 E C 2.292 178.936 176.600 0.074 0.000 1.007 939 E CA 1.467 57.897 56.400 0.049 0.000 0.809 939 E CB -0.289 29.420 29.700 0.015 0.000 0.749 939 E HN 0.569 nan 8.360 nan 0.000 0.450 940 L N 0.918 122.227 121.223 0.144 0.000 2.129 940 L HA -0.230 4.113 4.340 0.004 0.000 0.212 940 L C 2.341 179.422 176.870 0.350 0.000 1.087 940 L CA 0.901 55.910 54.840 0.281 0.000 0.757 940 L CB -0.474 41.831 42.059 0.411 0.000 0.896 940 L HN 0.221 nan 8.230 nan 0.000 0.434 941 I N -0.474 120.220 120.570 0.207 0.000 2.133 941 I HA -0.306 3.866 4.170 0.004 0.000 0.238 941 I C 2.445 178.641 176.117 0.132 0.000 1.074 941 I CA 1.479 62.875 61.300 0.161 0.000 1.342 941 I CB -0.536 37.515 38.000 0.084 0.000 1.053 941 I HN 0.136 nan 8.210 nan 0.000 0.404 942 I N 1.704 122.318 120.570 0.073 0.000 2.087 942 I HA -0.341 3.831 4.170 0.004 0.000 0.240 942 I C 3.117 179.225 176.117 -0.016 0.000 1.054 942 I CA 2.389 63.704 61.300 0.026 0.000 1.311 942 I CB -1.018 36.985 38.000 0.006 0.000 1.024 942 I HN 0.377 nan 8.210 nan 0.000 0.402 943 E N 0.193 120.346 120.200 -0.079 0.000 2.347 943 E HA -0.170 4.182 4.350 0.004 0.000 0.196 943 E C 1.726 178.134 176.600 -0.320 0.000 1.008 943 E CA 1.010 57.275 56.400 -0.226 0.000 0.852 943 E CB -0.724 28.781 29.700 -0.325 0.000 0.783 943 E HN 0.488 nan 8.360 nan 0.000 0.505 944 F N 0.173 120.089 119.950 -0.056 0.000 2.437 944 F HA 0.148 4.677 4.527 0.003 0.000 0.288 944 F C 2.488 178.262 175.800 -0.043 0.000 1.085 944 F CA 0.910 58.876 58.000 -0.057 0.000 1.430 944 F CB 0.319 39.320 39.000 0.002 0.000 1.120 944 F HN 0.082 nan 8.300 nan 0.000 0.556 945 S N -0.081 115.709 115.700 0.150 0.000 2.603 945 S HA -0.096 4.377 4.470 0.004 0.000 0.229 945 S C 1.843 176.475 174.600 0.052 0.000 0.972 945 S CA 0.566 58.816 58.200 0.083 0.000 0.935 945 S CB -0.125 63.111 63.200 0.061 0.000 0.769 945 S HN 0.321 nan 8.310 nan 0.000 0.536 946 K N 1.381 121.799 120.400 0.029 0.000 2.218 946 K HA 0.201 4.523 4.320 0.004 0.000 0.214 946 K C 1.998 178.628 176.600 0.051 0.000 1.033 946 K CA 0.265 56.562 56.287 0.016 0.000 0.949 946 K CB -0.287 32.192 32.500 -0.035 0.000 0.993 946 K HN 0.176 nan 8.250 nan 0.000 0.464 947 M N 1.385 120.945 119.600 -0.067 0.000 2.103 947 M HA -0.252 4.231 4.480 0.004 0.000 0.255 947 M C 2.391 178.817 176.300 0.210 0.000 1.074 947 M CA 2.050 57.308 55.300 -0.070 0.000 1.090 947 M CB -0.647 31.653 32.600 -0.499 0.000 1.325 947 M HN 0.379 nan 8.290 nan 0.000 0.403 948 A N 0.868 123.765 122.820 0.128 0.000 1.927 948 A HA -0.268 4.054 4.320 0.004 0.000 0.220 948 A C 2.350 179.983 177.584 0.081 0.000 1.185 948 A CA 2.996 55.090 52.037 0.096 0.000 0.639 948 A CB -1.330 17.709 19.000 0.064 0.000 0.820 948 A HN 0.605 nan 8.150 nan 0.000 0.451 949 R N -1.145 119.407 120.500 0.088 0.000 2.355 949 R HA 0.181 4.523 4.340 0.004 0.000 0.219 949 R C 0.907 177.244 176.300 0.063 0.000 1.107 949 R CA 2.365 58.504 56.100 0.064 0.000 1.021 949 R CB -1.874 28.462 30.300 0.061 0.000 0.852 949 R HN 1.278 nan 8.270 nan 0.000 0.475 950 D N -0.942 119.522 120.400 0.106 0.000 3.671 950 D HA 0.260 4.902 4.640 0.004 0.000 0.291 950 D C -1.517 174.807 176.300 0.040 0.000 1.373 950 D CA 0.098 54.119 54.000 0.035 0.000 0.753 950 D CB 0.368 41.153 40.800 -0.024 0.000 1.338 950 D HN 0.230 nan 8.370 nan 0.000 0.690 951 P HA -0.343 nan 4.420 nan 0.000 0.214 951 P C 2.159 179.466 177.300 0.011 0.000 1.172 951 P CA 3.194 66.334 63.100 0.066 0.000 0.925 951 P CB -0.184 31.507 31.700 -0.015 0.000 0.793 952 Q N 0.509 120.284 119.800 -0.042 0.000 2.389 952 Q HA -0.229 4.114 4.340 0.004 0.000 0.213 952 Q C 2.256 178.193 176.000 -0.104 0.000 0.989 952 Q CA 2.335 58.102 55.803 -0.059 0.000 0.891 952 Q CB -1.507 27.193 28.738 -0.064 0.000 0.923 952 Q HN 0.390 nan 8.270 nan 0.000 0.455 953 R N -2.019 118.361 120.500 -0.199 0.000 2.161 953 R HA 0.020 4.363 4.340 0.004 0.000 0.213 953 R C 1.254 177.268 176.300 -0.477 0.000 1.055 953 R CA 1.172 57.030 56.100 -0.403 0.000 0.996 953 R CB 0.090 29.998 30.300 -0.653 0.000 0.901 953 R HN 0.686 nan 8.270 nan 0.000 0.456 954 Y N -0.310 119.982 120.300 -0.013 0.000 2.462 954 Y HA 0.292 4.844 4.550 0.003 0.000 0.253 954 Y C 0.372 176.269 175.900 -0.006 0.000 1.095 954 Y CA -0.442 57.653 58.100 -0.008 0.000 1.283 954 Y CB 0.757 39.218 38.460 0.001 0.000 1.138 954 Y HN -0.123 nan 8.280 nan 0.000 0.522 955 L N 0.089 121.378 121.223 0.110 0.000 2.333 955 L HA 0.667 5.009 4.340 0.004 0.000 0.269 955 L C -0.932 175.953 176.870 0.024 0.000 1.010 955 L CA -1.225 53.650 54.840 0.059 0.000 0.818 955 L CB 2.366 44.456 42.059 0.052 0.000 1.306 955 L HN -0.397 nan 8.230 nan 0.000 0.430 956 V N 3.399 123.326 119.914 0.022 0.000 2.380 956 V HA 0.402 4.524 4.120 0.004 0.000 0.272 956 V C -0.377 175.744 176.094 0.044 0.000 1.011 956 V CA -0.130 62.181 62.300 0.018 0.000 0.826 956 V CB 1.123 32.949 31.823 0.005 0.000 1.040 956 V HN 0.501 nan 8.190 nan 0.000 0.441 957 I N 1.760 122.365 120.570 0.059 0.000 2.406 957 I HA 0.674 4.846 4.170 0.004 0.000 0.290 957 I C 0.560 176.711 176.117 0.056 0.000 0.999 957 I CA -0.811 60.547 61.300 0.097 0.000 1.124 957 I CB 1.753 39.854 38.000 0.168 0.000 1.289 957 I HN 0.480 nan 8.210 nan 0.000 0.441 958 Q N 4.847 124.675 119.800 0.047 0.000 2.664 958 Q HA 0.605 4.947 4.340 0.004 0.000 0.223 958 Q C 0.369 176.377 176.000 0.014 0.000 1.298 958 Q CA 0.169 55.985 55.803 0.021 0.000 0.965 958 Q CB -0.032 28.715 28.738 0.014 0.000 1.510 958 Q HN 1.326 nan 8.270 nan 0.000 0.567 959 G N 0.000 108.808 108.800 0.014 0.000 5.446 959 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 959 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 959 G CA 0.000 45.105 45.100 0.008 0.000 0.502 959 G HN 0.000 nan 8.290 nan 0.000 0.925