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 3eay_1_A DATA FIRST_RESID 678 DATA SEQUENCE LVQKLIVYPP PPTKGGLGVT NEDLECLEEG EFLNDVIIDF YLKYLILEKA DATA SEQUENCE SDELVERSHI FSSFFYKCLT RKXXXXXXXX PNLSMAQRRH KRVRTWTRHI DATA SEQUENCE NIFNKDYIFV PVNESSHWYL AVICFPWLEE AVYEXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKKMCKRP CILILDSLKA DATA SEQUENCE ASVQNTVQNL REYLEVEWEV KLKTHRQFSK TNMVDLCPKV PKQDNSSDCG DATA SEQUENCE VYLLQYVESF FKDPIVNFEL PIHLEKWFPR HVIKTKREDI RELILKLHLQ DATA SEQUENCE QQKG 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 678 L HA 0.000 nan 4.340 nan 0.000 0.249 678 L C 0.000 176.869 176.870 -0.002 0.000 1.165 678 L CA 0.000 54.840 54.840 0.000 0.000 0.813 678 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 679 V N 3.053 122.966 119.914 -0.002 0.000 3.001 679 V HA 0.665 4.784 4.120 -0.001 0.000 0.314 679 V C -0.770 175.319 176.094 -0.008 0.000 1.099 679 V CA -0.660 61.636 62.300 -0.007 0.000 0.989 679 V CB 1.974 33.796 31.823 -0.002 0.000 1.040 679 V HN 0.821 nan 8.190 nan 0.000 0.434 680 Q N 1.783 121.572 119.800 -0.019 0.000 2.325 680 Q HA 0.407 4.747 4.340 -0.001 0.000 0.270 680 Q C -0.688 175.298 176.000 -0.022 0.000 1.020 680 Q CA -0.674 55.119 55.803 -0.017 0.000 0.785 680 Q CB 1.644 30.365 28.738 -0.029 0.000 1.259 680 Q HN 0.707 nan 8.270 nan 0.000 0.452 681 K N 5.033 125.433 120.400 -0.001 0.000 2.338 681 K HA 0.115 4.435 4.320 -0.001 0.000 0.290 681 K C 0.427 177.039 176.600 0.020 0.000 1.069 681 K CA -0.006 56.283 56.287 0.002 0.000 0.941 681 K CB 0.417 32.927 32.500 0.016 0.000 1.023 681 K HN 0.771 nan 8.250 nan 0.000 0.477 682 L N 5.131 126.342 121.223 -0.020 0.000 2.068 682 L HA 0.049 4.389 4.340 -0.001 0.000 0.204 682 L C 1.083 178.040 176.870 0.145 0.000 1.076 682 L CA 0.809 55.653 54.840 0.006 0.000 0.753 682 L CB -0.279 41.678 42.059 -0.170 0.000 0.910 682 L HN 0.676 nan 8.230 nan 0.000 0.439 683 I N -4.821 115.767 120.570 0.030 0.000 3.195 683 I HA 0.560 4.730 4.170 -0.001 0.000 0.313 683 I C -1.161 174.984 176.117 0.047 0.000 1.237 683 I CA -0.987 60.339 61.300 0.045 0.000 0.963 683 I CB 2.609 40.609 38.000 -0.001 0.000 1.278 683 I HN -0.459 nan 8.210 nan 0.000 0.460 684 V N 2.583 122.553 119.914 0.094 0.000 2.482 684 V HA 0.414 4.533 4.120 -0.001 0.000 0.295 684 V C -1.579 174.633 176.094 0.196 0.000 1.026 684 V CA -0.389 61.976 62.300 0.107 0.000 0.856 684 V CB 1.450 33.311 31.823 0.063 0.000 1.001 684 V HN 0.660 nan 8.190 nan 0.000 0.424 685 Y N 7.260 127.618 120.300 0.096 0.000 2.361 685 Y HA 0.647 5.197 4.550 -0.001 0.000 0.337 685 Y C -2.671 173.311 175.900 0.136 0.000 0.965 685 Y CA -2.390 55.807 58.100 0.161 0.000 1.091 685 Y CB 3.000 41.665 38.460 0.342 0.000 1.182 685 Y HN 0.474 nan 8.280 nan 0.000 0.450 686 P HA 0.200 nan 4.420 nan 0.000 0.274 686 P C -2.740 174.459 177.300 -0.169 0.000 1.237 686 P CA -1.213 61.547 63.100 -0.568 0.000 0.793 686 P CB 0.474 31.889 31.700 -0.476 0.000 0.977 687 P HA 0.231 nan 4.420 nan 0.000 0.277 687 P C -2.525 174.752 177.300 -0.038 0.000 1.240 687 P CA -2.010 61.080 63.100 -0.017 0.000 0.798 687 P CB -0.343 31.370 31.700 0.023 0.000 0.979 688 P HA 0.130 nan 4.420 nan 0.000 0.271 688 P C -1.722 175.563 177.300 -0.024 0.000 1.244 688 P CA -1.053 62.032 63.100 -0.025 0.000 0.793 688 P CB -1.048 30.643 31.700 -0.015 0.000 0.984 689 P HA -0.068 nan 4.420 nan 0.000 0.227 689 P C 0.290 177.571 177.300 -0.033 0.000 1.145 689 P CA 1.115 64.200 63.100 -0.025 0.000 0.769 689 P CB -0.457 31.229 31.700 -0.023 0.000 0.769 690 T N -0.243 114.284 114.554 -0.045 0.000 2.856 690 T HA -0.028 4.321 4.350 -0.001 0.000 0.329 690 T C 1.360 176.034 174.700 -0.044 0.000 1.094 690 T CA 0.469 62.535 62.100 -0.056 0.000 1.112 690 T CB 0.748 69.562 68.868 -0.090 0.000 1.009 690 T HN 0.177 nan 8.240 nan 0.000 0.550 691 K N 0.925 121.300 120.400 -0.042 0.000 2.190 691 K HA 0.159 4.479 4.320 -0.001 0.000 0.202 691 K C 1.811 178.392 176.600 -0.033 0.000 1.045 691 K CA 0.287 56.554 56.287 -0.033 0.000 0.976 691 K CB 0.140 32.623 32.500 -0.028 0.000 0.849 691 K HN 0.620 nan 8.250 nan 0.000 0.468 692 G N 1.964 110.742 108.800 -0.036 0.000 3.401 692 G HA2 0.197 4.156 3.960 -0.001 0.000 0.251 692 G HA3 0.197 4.156 3.960 -0.001 0.000 0.251 692 G C -0.007 174.885 174.900 -0.013 0.000 0.960 692 G CA -0.411 44.673 45.100 -0.026 0.000 1.900 692 G HN 0.191 nan 8.290 nan 0.000 0.645 693 G N 0.191 108.986 108.800 -0.008 0.000 2.370 693 G HA2 0.442 4.402 3.960 -0.001 0.000 0.272 693 G HA3 0.442 4.402 3.960 -0.001 0.000 0.272 693 G C -0.579 174.354 174.900 0.056 0.000 1.208 693 G CA -0.416 44.696 45.100 0.020 0.000 0.856 693 G HN 0.448 nan 8.290 nan 0.000 0.500 694 L N 3.000 124.294 121.223 0.118 0.000 2.307 694 L HA 0.771 5.111 4.340 -0.001 0.000 0.284 694 L C 0.573 177.518 176.870 0.125 0.000 1.023 694 L CA -0.508 54.414 54.840 0.136 0.000 0.810 694 L CB 1.616 43.803 42.059 0.213 0.000 1.231 694 L HN 0.503 nan 8.230 nan 0.000 0.423 695 G N 4.399 113.247 108.800 0.080 0.000 2.356 695 G HA2 0.558 4.518 3.960 -0.001 0.000 0.298 695 G HA3 0.558 4.518 3.960 -0.001 0.000 0.298 695 G C -1.333 173.581 174.900 0.024 0.000 1.145 695 G CA -0.397 44.732 45.100 0.048 0.000 0.850 695 G HN 0.534 nan 8.290 nan 0.000 0.487 696 V N 2.332 122.228 119.914 -0.030 0.000 2.407 696 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 696 V C 0.616 176.660 176.094 -0.082 0.000 1.018 696 V CA -0.665 61.581 62.300 -0.090 0.000 0.842 696 V CB 1.095 32.763 31.823 -0.259 0.000 0.996 696 V HN 1.067 nan 8.190 nan 0.000 0.426 697 T N 0.637 115.158 114.554 -0.056 0.000 2.884 697 T HA 0.260 4.609 4.350 -0.001 0.000 0.277 697 T C 1.275 175.929 174.700 -0.075 0.000 0.976 697 T CA -0.244 61.824 62.100 -0.054 0.000 0.956 697 T CB 1.042 69.896 68.868 -0.023 0.000 1.113 697 T HN 0.615 nan 8.240 nan 0.000 0.554 698 N N 0.562 119.217 118.700 -0.075 0.000 2.188 698 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 698 N C 1.391 176.867 175.510 -0.056 0.000 1.018 698 N CA 1.237 54.237 53.050 -0.082 0.000 0.858 698 N CB -0.386 38.055 38.487 -0.078 0.000 0.989 698 N HN 0.778 nan 8.380 nan 0.000 0.426 699 E N 0.690 120.869 120.200 -0.035 0.000 2.110 699 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 699 E C 1.256 177.849 176.600 -0.011 0.000 0.988 699 E CA 1.094 57.484 56.400 -0.017 0.000 0.804 699 E CB 0.059 29.759 29.700 -0.001 0.000 0.745 699 E HN 0.372 nan 8.360 nan 0.000 0.458 700 D N 0.329 120.719 120.400 -0.016 0.000 2.144 700 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 700 D C 1.977 178.260 176.300 -0.029 0.000 0.984 700 D CA 0.696 54.692 54.000 -0.007 0.000 0.834 700 D CB -0.022 40.768 40.800 -0.017 0.000 0.955 700 D HN 0.226 nan 8.370 nan 0.000 0.465 701 L N 0.749 121.937 121.223 -0.059 0.000 2.131 701 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 701 L C 2.387 179.227 176.870 -0.050 0.000 1.092 701 L CA 0.932 55.729 54.840 -0.071 0.000 0.759 701 L CB -0.213 41.791 42.059 -0.092 0.000 0.903 701 L HN -0.070 nan 8.230 nan 0.000 0.435 702 E N -0.032 120.146 120.200 -0.038 0.000 2.130 702 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 702 E C 2.215 178.800 176.600 -0.025 0.000 0.998 702 E CA 1.664 58.045 56.400 -0.031 0.000 0.806 702 E CB -0.359 29.328 29.700 -0.022 0.000 0.738 702 E HN 0.699 nan 8.360 nan 0.000 0.459 703 C N -0.644 118.652 119.300 -0.008 0.000 2.491 703 C HA 0.148 4.608 4.460 -0.001 0.000 0.277 703 C C 2.066 177.052 174.990 -0.006 0.000 1.455 703 C CA -0.266 58.757 59.018 0.008 0.000 1.758 703 C CB -1.318 26.457 27.740 0.059 0.000 1.745 703 C HN 0.278 nan 8.230 nan 0.000 0.558 704 L N 0.421 121.627 121.223 -0.030 0.000 2.599 704 L HA 0.142 4.481 4.340 -0.001 0.000 0.230 704 L C 1.048 177.889 176.870 -0.049 0.000 1.141 704 L CA 0.423 55.234 54.840 -0.048 0.000 0.877 704 L CB -0.477 41.542 42.059 -0.067 0.000 1.009 704 L HN 0.330 nan 8.230 nan 0.000 0.447 705 E N 1.002 121.175 120.200 -0.044 0.000 2.383 705 E HA 0.019 4.368 4.350 -0.001 0.000 0.264 705 E C -0.077 176.496 176.600 -0.044 0.000 1.050 705 E CA -0.065 56.307 56.400 -0.045 0.000 0.896 705 E CB 0.670 30.343 29.700 -0.046 0.000 0.982 705 E HN -0.055 nan 8.360 nan 0.000 0.424 706 E N -0.046 120.130 120.200 -0.039 0.000 2.465 706 E HA 0.162 4.511 4.350 -0.001 0.000 0.260 706 E C 0.845 177.418 176.600 -0.044 0.000 0.980 706 E CA 1.406 57.788 56.400 -0.031 0.000 0.927 706 E CB 0.080 29.767 29.700 -0.022 0.000 0.934 706 E HN 0.670 nan 8.360 nan 0.000 0.459 707 G N 3.307 112.082 108.800 -0.042 0.000 2.157 707 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 707 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 707 G C -0.213 174.571 174.900 -0.193 0.000 0.979 707 G CA 0.116 45.165 45.100 -0.085 0.000 0.650 707 G HN 0.447 nan 8.290 nan 0.000 0.529 708 E N -0.049 120.062 120.200 -0.149 0.000 2.183 708 E HA 0.588 4.938 4.350 -0.001 0.000 0.271 708 E C -0.028 176.530 176.600 -0.070 0.000 0.919 708 E CA -0.907 55.370 56.400 -0.205 0.000 0.781 708 E CB 0.754 30.395 29.700 -0.098 0.000 1.140 708 E HN 0.087 nan 8.360 nan 0.000 0.402 709 F N 1.540 121.538 119.950 0.081 0.000 2.484 709 F HA 0.128 4.654 4.527 -0.001 0.000 0.360 709 F C 1.108 177.005 175.800 0.161 0.000 1.101 709 F CA -0.468 57.613 58.000 0.135 0.000 1.251 709 F CB 0.026 39.100 39.000 0.124 0.000 1.132 709 F HN 0.161 nan 8.300 nan 0.000 0.570 710 L N 4.099 125.567 121.223 0.409 0.000 2.416 710 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 710 L C 0.332 177.459 176.870 0.428 0.000 1.161 710 L CA -0.605 54.394 54.840 0.265 0.000 0.845 710 L CB 0.268 42.359 42.059 0.054 0.000 1.119 710 L HN 0.683 nan 8.230 nan 0.000 0.464 711 N N 1.019 119.892 118.700 0.288 0.000 2.405 711 N HA 0.077 4.817 4.740 -0.001 0.000 0.269 711 N C 0.332 176.051 175.510 0.349 0.000 1.249 711 N CA -0.635 52.610 53.050 0.324 0.000 0.974 711 N CB 0.487 39.099 38.487 0.208 0.000 1.204 711 N HN 0.402 nan 8.380 nan 0.000 0.565 712 D N -0.392 120.225 120.400 0.362 0.000 2.116 712 D HA -0.135 4.505 4.640 -0.001 0.000 0.193 712 D C 1.790 178.249 176.300 0.265 0.000 0.998 712 D CA 1.301 55.508 54.000 0.345 0.000 0.836 712 D CB -0.354 40.611 40.800 0.275 0.000 0.951 712 D HN 0.305 nan 8.370 nan 0.000 0.449 713 V N 1.873 121.936 119.914 0.248 0.000 2.324 713 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 713 V C 2.518 178.735 176.094 0.206 0.000 1.060 713 V CA 1.113 63.544 62.300 0.218 0.000 1.042 713 V CB -0.290 31.629 31.823 0.160 0.000 0.650 713 V HN 0.190 nan 8.190 nan 0.000 0.450 714 I N -0.637 120.026 120.570 0.155 0.000 2.252 714 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 714 I C 2.398 178.588 176.117 0.123 0.000 1.102 714 I CA 1.493 62.889 61.300 0.159 0.000 1.385 714 I CB -0.874 37.166 38.000 0.066 0.000 1.064 714 I HN 0.230 nan 8.210 nan 0.000 0.414 715 I N 1.069 121.624 120.570 -0.025 0.000 2.142 715 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 715 I C 2.230 178.328 176.117 -0.033 0.000 1.078 715 I CA 1.594 62.781 61.300 -0.188 0.000 1.343 715 I CB -1.296 36.377 38.000 -0.545 0.000 1.046 715 I HN 0.227 nan 8.210 nan 0.000 0.405 716 D N 0.234 120.683 120.400 0.082 0.000 2.178 716 D HA -0.206 4.433 4.640 -0.001 0.000 0.201 716 D C 2.041 178.439 176.300 0.163 0.000 0.980 716 D CA 0.928 55.015 54.000 0.144 0.000 0.842 716 D CB -0.401 40.546 40.800 0.245 0.000 0.948 716 D HN 0.303 nan 8.370 nan 0.000 0.472 717 F N 1.049 121.057 119.950 0.096 0.000 2.051 717 F HA -0.260 4.267 4.527 -0.001 0.000 0.296 717 F C 2.306 178.152 175.800 0.078 0.000 1.122 717 F CA 1.144 59.200 58.000 0.095 0.000 1.201 717 F CB -0.959 38.065 39.000 0.040 0.000 0.978 717 F HN -0.111 nan 8.300 nan 0.000 0.472 718 Y N 0.884 120.754 120.300 -0.715 0.000 2.207 718 Y HA -0.180 4.369 4.550 -0.001 0.000 0.287 718 Y C 2.213 177.900 175.900 -0.354 0.000 1.156 718 Y CA 1.849 59.491 58.100 -0.763 0.000 1.182 718 Y CB -0.523 37.702 38.460 -0.391 0.000 0.979 718 Y HN 0.172 nan 8.280 nan 0.000 0.521 719 L N -0.409 120.708 121.223 -0.176 0.000 2.083 719 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 719 L C 2.426 179.200 176.870 -0.160 0.000 1.083 719 L CA 1.509 56.253 54.840 -0.160 0.000 0.752 719 L CB -0.464 41.533 42.059 -0.103 0.000 0.899 719 L HN 0.125 nan 8.230 nan 0.000 0.433 720 K N -0.804 119.534 120.400 -0.103 0.000 2.057 720 K HA -0.222 4.098 4.320 -0.001 0.000 0.206 720 K C 2.146 178.760 176.600 0.023 0.000 1.050 720 K CA 1.467 57.756 56.287 0.004 0.000 0.935 720 K CB -0.242 32.363 32.500 0.175 0.000 0.715 720 K HN 0.164 nan 8.250 nan 0.000 0.439 721 Y N 1.754 121.887 120.300 -0.278 0.000 2.165 721 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 721 Y C 1.697 177.373 175.900 -0.374 0.000 1.155 721 Y CA 1.393 59.273 58.100 -0.367 0.000 1.164 721 Y CB -0.270 37.575 38.460 -1.026 0.000 0.978 721 Y HN -0.054 nan 8.280 nan 0.000 0.513 722 L N -0.750 120.132 121.223 -0.568 0.000 2.141 722 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 722 L C 2.325 178.920 176.870 -0.458 0.000 1.094 722 L CA 1.078 55.609 54.840 -0.515 0.000 0.763 722 L CB -0.489 41.430 42.059 -0.233 0.000 0.908 722 L HN 0.287 nan 8.230 nan 0.000 0.437 723 I N -0.451 119.908 120.570 -0.351 0.000 2.500 723 I HA -0.195 3.975 4.170 -0.001 0.000 0.252 723 I C 2.001 177.911 176.117 -0.344 0.000 1.142 723 I CA 1.432 62.494 61.300 -0.397 0.000 1.451 723 I CB 0.049 37.906 38.000 -0.239 0.000 1.093 723 I HN 0.087 nan 8.210 nan 0.000 0.430 724 L N -0.593 120.462 121.223 -0.280 0.000 2.416 724 L HA 0.111 4.450 4.340 -0.001 0.000 0.216 724 L C 1.616 178.325 176.870 -0.269 0.000 1.098 724 L CA 0.490 55.196 54.840 -0.224 0.000 0.840 724 L CB -0.247 41.730 42.059 -0.137 0.000 0.981 724 L HN 0.180 nan 8.230 nan 0.000 0.462 725 E N -0.825 119.111 120.200 -0.439 0.000 2.536 725 E HA 0.089 4.438 4.350 -0.001 0.000 0.220 725 E C 1.216 177.558 176.600 -0.430 0.000 0.876 725 E CA 0.102 56.231 56.400 -0.452 0.000 1.190 725 E CB 0.809 30.106 29.700 -0.671 0.000 1.191 725 E HN 0.218 nan 8.360 nan 0.000 0.557 726 K N 0.640 120.756 120.400 -0.474 0.000 2.424 726 K HA 0.307 4.627 4.320 -0.001 0.000 0.198 726 K C 0.897 177.313 176.600 -0.307 0.000 1.190 726 K CA 0.157 56.242 56.287 -0.336 0.000 0.935 726 K CB 0.866 33.186 32.500 -0.300 0.000 1.087 726 K HN -0.027 nan 8.250 nan 0.000 0.524 727 A N 2.457 124.980 122.820 -0.495 0.000 2.425 727 A HA 0.282 4.601 4.320 -0.001 0.000 0.249 727 A C 0.531 177.929 177.584 -0.310 0.000 1.084 727 A CA -0.136 51.552 52.037 -0.582 0.000 0.781 727 A CB 0.142 18.470 19.000 -1.120 0.000 1.019 727 A HN 0.279 nan 8.150 nan 0.000 0.490 728 S N 1.548 117.138 115.700 -0.183 0.000 2.593 728 S HA 0.090 4.559 4.470 -0.001 0.000 0.269 728 S C 0.459 175.002 174.600 -0.096 0.000 1.334 728 S CA -0.029 58.115 58.200 -0.094 0.000 1.015 728 S CB 0.617 63.807 63.200 -0.017 0.000 0.912 728 S HN 0.650 nan 8.310 nan 0.000 0.541 729 D N 1.684 122.045 120.400 -0.065 0.000 2.133 729 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 729 D C 1.651 177.938 176.300 -0.021 0.000 0.997 729 D CA 1.873 55.841 54.000 -0.053 0.000 0.840 729 D CB -0.210 40.569 40.800 -0.034 0.000 0.947 729 D HN 0.724 nan 8.370 nan 0.000 0.452 730 E N 0.883 121.091 120.200 0.013 0.000 2.017 730 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 730 E C 2.369 179.024 176.600 0.092 0.000 0.997 730 E CA 0.375 56.810 56.400 0.059 0.000 0.804 730 E CB -0.487 29.266 29.700 0.088 0.000 0.757 730 E HN 0.208 nan 8.360 nan 0.000 0.448 731 L N 0.233 121.516 121.223 0.101 0.000 2.129 731 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 731 L C 2.184 179.104 176.870 0.083 0.000 1.087 731 L CA 0.642 55.584 54.840 0.169 0.000 0.757 731 L CB -0.222 41.925 42.059 0.147 0.000 0.896 731 L HN 0.090 nan 8.230 nan 0.000 0.434 732 V N -0.887 118.995 119.914 -0.052 0.000 2.358 732 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 732 V C 2.405 178.509 176.094 0.016 0.000 1.047 732 V CA 1.471 63.721 62.300 -0.083 0.000 1.035 732 V CB -0.395 31.346 31.823 -0.135 0.000 0.658 732 V HN 0.405 nan 8.190 nan 0.000 0.452 733 E N 0.379 120.597 120.200 0.031 0.000 2.150 733 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 733 E C 2.231 178.880 176.600 0.081 0.000 0.985 733 E CA 0.864 57.289 56.400 0.043 0.000 0.814 733 E CB -0.201 29.516 29.700 0.028 0.000 0.752 733 E HN 0.520 nan 8.360 nan 0.000 0.466 734 R N -0.032 120.550 120.500 0.136 0.000 2.317 734 R HA 0.180 4.520 4.340 -0.001 0.000 0.208 734 R C 0.195 176.643 176.300 0.248 0.000 0.914 734 R CA 0.047 56.252 56.100 0.176 0.000 1.060 734 R CB 0.593 31.026 30.300 0.222 0.000 1.015 734 R HN -0.135 nan 8.270 nan 0.000 0.498 735 S N -1.015 114.847 115.700 0.270 0.000 2.599 735 S HA 0.411 4.880 4.470 -0.001 0.000 0.287 735 S C -1.535 173.218 174.600 0.255 0.000 1.105 735 S CA -0.763 57.653 58.200 0.360 0.000 0.899 735 S CB 2.008 65.532 63.200 0.539 0.000 1.100 735 S HN 0.224 nan 8.310 nan 0.000 0.482 736 H N 0.468 119.607 119.070 0.115 0.000 2.947 736 H HA 0.594 5.149 4.556 -0.001 0.000 0.354 736 H C -1.657 173.618 175.328 -0.088 0.000 1.085 736 H CA -0.466 55.537 56.048 -0.075 0.000 1.253 736 H CB 0.564 30.178 29.762 -0.247 0.000 1.757 736 H HN 0.525 nan 8.280 nan 0.000 0.523 737 I N 6.051 126.198 120.570 -0.705 0.000 2.389 737 I HA 0.232 4.402 4.170 -0.001 0.000 0.288 737 I C -0.478 175.298 176.117 -0.569 0.000 0.999 737 I CA -0.564 60.469 61.300 -0.445 0.000 1.129 737 I CB 0.977 38.833 38.000 -0.240 0.000 1.288 737 I HN 0.434 nan 8.210 nan 0.000 0.444 738 F N 3.693 123.494 119.950 -0.247 0.000 2.389 738 F HA 0.219 4.745 4.527 -0.001 0.000 0.337 738 F C 1.333 177.181 175.800 0.080 0.000 1.112 738 F CA -0.269 57.666 58.000 -0.109 0.000 1.192 738 F CB 1.366 40.162 39.000 -0.340 0.000 1.185 738 F HN 0.499 nan 8.300 nan 0.000 0.552 739 S N 0.304 116.329 115.700 0.543 0.000 2.624 739 S HA 0.068 4.537 4.470 -0.001 0.000 0.263 739 S C 1.122 175.980 174.600 0.429 0.000 1.287 739 S CA -0.243 58.248 58.200 0.485 0.000 0.990 739 S CB 1.192 64.784 63.200 0.654 0.000 0.950 739 S HN 0.729 nan 8.310 nan 0.000 0.561 740 S N 0.219 116.149 115.700 0.383 0.000 2.469 740 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 740 S C 1.158 175.815 174.600 0.095 0.000 0.998 740 S CA 0.728 59.084 58.200 0.260 0.000 0.957 740 S CB -0.939 62.436 63.200 0.293 0.000 0.764 740 S HN 0.660 nan 8.310 nan 0.000 0.514 741 F N 0.954 121.033 119.950 0.216 0.000 2.502 741 F HA 0.201 4.728 4.527 -0.001 0.000 0.298 741 F C 1.833 177.488 175.800 -0.242 0.000 1.111 741 F CA -0.287 57.791 58.000 0.130 0.000 1.445 741 F CB -0.685 38.556 39.000 0.402 0.000 1.081 741 F HN 0.211 nan 8.300 nan 0.000 0.558 742 F N 0.147 119.757 119.950 -0.568 0.000 2.011 742 F HA -0.332 4.195 4.527 -0.001 0.000 0.296 742 F C 2.482 177.889 175.800 -0.655 0.000 1.144 742 F CA 1.832 59.137 58.000 -1.159 0.000 1.185 742 F CB -1.199 37.132 39.000 -1.114 0.000 0.961 742 F HN 0.001 nan 8.300 nan 0.000 0.485 743 Y N 1.108 121.037 120.300 -0.618 0.000 2.274 743 Y HA -0.179 4.371 4.550 -0.001 0.000 0.290 743 Y C 2.436 178.063 175.900 -0.455 0.000 1.145 743 Y CA 1.948 59.691 58.100 -0.594 0.000 1.203 743 Y CB -0.556 37.735 38.460 -0.281 0.000 0.984 743 Y HN 0.129 nan 8.280 nan 0.000 0.533 744 K N -1.189 119.009 120.400 -0.336 0.000 2.026 744 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 744 K C 2.194 178.590 176.600 -0.340 0.000 1.048 744 K CA 1.748 57.847 56.287 -0.314 0.000 0.929 744 K CB -0.517 31.833 32.500 -0.251 0.000 0.713 744 K HN 0.298 nan 8.250 nan 0.000 0.439 745 C N 0.829 119.937 119.300 -0.319 0.000 2.435 745 C HA -0.013 4.446 4.460 -0.001 0.000 0.279 745 C C 2.297 177.043 174.990 -0.407 0.000 1.321 745 C CA 0.129 58.993 59.018 -0.257 0.000 1.752 745 C CB -0.697 26.967 27.740 -0.126 0.000 1.959 745 C HN 0.509 nan 8.230 nan 0.000 0.500 746 L N 1.609 122.417 121.223 -0.692 0.000 2.353 746 L HA -0.019 4.321 4.340 -0.001 0.000 0.220 746 L C 0.859 177.402 176.870 -0.546 0.000 1.133 746 L CA 1.850 56.264 54.840 -0.710 0.000 0.798 746 L CB -0.799 40.619 42.059 -1.068 0.000 0.922 746 L HN 0.561 nan 8.230 nan 0.000 0.445 747 T N -1.146 113.080 114.554 -0.547 0.000 3.133 747 T HA 0.546 4.895 4.350 -0.001 0.000 0.368 747 T C -0.310 174.231 174.700 -0.266 0.000 1.190 747 T CA -0.728 61.126 62.100 -0.411 0.000 1.282 747 T CB 0.614 69.155 68.868 -0.544 0.000 1.042 747 T HN 0.511 nan 8.240 nan 0.000 0.536 748 R N -0.979 119.413 120.500 -0.179 0.000 3.971 748 R HA 0.671 5.010 4.340 -0.001 0.000 0.243 748 R C -1.516 174.739 176.300 -0.075 0.000 1.054 748 R CA -0.990 55.040 56.100 -0.117 0.000 1.243 748 R CB -0.073 30.161 30.300 -0.110 0.000 1.244 748 R HN 0.752 nan 8.270 nan 0.000 0.547 759 N N -0.549 118.164 118.700 0.022 0.000 2.353 759 N HA 0.098 4.838 4.740 -0.001 0.000 0.185 759 N C 0.350 175.875 175.510 0.025 0.000 1.098 759 N CA 0.190 53.253 53.050 0.022 0.000 0.872 759 N CB 0.056 38.556 38.487 0.021 0.000 0.970 759 N HN 0.065 nan 8.380 nan 0.000 0.467 760 L N 1.180 122.420 121.223 0.028 0.000 2.436 760 L HA 0.227 4.567 4.340 -0.001 0.000 0.265 760 L C 1.137 178.027 176.870 0.033 0.000 1.168 760 L CA -0.092 54.768 54.840 0.033 0.000 0.815 760 L CB 0.627 42.709 42.059 0.038 0.000 1.109 760 L HN 0.221 nan 8.230 nan 0.000 0.462 761 S N 1.569 117.291 115.700 0.037 0.000 2.661 761 S HA 0.283 4.752 4.470 -0.001 0.000 0.265 761 S C 1.188 175.812 174.600 0.040 0.000 1.225 761 S CA -0.697 57.525 58.200 0.037 0.000 0.986 761 S CB 0.890 64.116 63.200 0.042 0.000 1.008 761 S HN 0.495 nan 8.310 nan 0.000 0.565 762 M N 0.695 120.319 119.600 0.039 0.000 2.117 762 M HA -0.037 4.442 4.480 -0.001 0.000 0.262 762 M C 2.568 178.900 176.300 0.053 0.000 1.065 762 M CA 2.025 57.348 55.300 0.039 0.000 1.114 762 M CB -2.301 30.319 32.600 0.034 0.000 1.361 762 M HN 0.936 nan 8.290 nan 0.000 0.408 763 A N 0.769 123.629 122.820 0.066 0.000 1.877 763 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 763 A C 1.980 179.628 177.584 0.107 0.000 1.186 763 A CA 1.835 53.928 52.037 0.092 0.000 0.620 763 A CB -0.832 18.226 19.000 0.097 0.000 0.822 763 A HN 0.740 nan 8.150 nan 0.000 0.443 764 Q N -1.256 118.590 119.800 0.077 0.000 2.444 764 Q HA 0.090 4.429 4.340 -0.001 0.000 0.206 764 Q C 1.755 177.814 176.000 0.098 0.000 0.948 764 Q CA 0.450 56.297 55.803 0.072 0.000 0.946 764 Q CB -0.049 28.705 28.738 0.025 0.000 1.027 764 Q HN 0.628 nan 8.270 nan 0.000 0.513 765 R N 1.119 121.667 120.500 0.081 0.000 2.080 765 R HA 0.018 4.357 4.340 -0.001 0.000 0.222 765 R C 2.301 178.641 176.300 0.066 0.000 1.107 765 R CA 1.364 57.503 56.100 0.065 0.000 0.980 765 R CB 0.106 30.430 30.300 0.039 0.000 0.879 765 R HN 0.346 nan 8.270 nan 0.000 0.439 766 R N -0.498 120.038 120.500 0.061 0.000 2.161 766 R HA -0.035 4.305 4.340 -0.001 0.000 0.213 766 R C 2.074 178.408 176.300 0.057 0.000 1.055 766 R CA 1.114 57.222 56.100 0.015 0.000 0.996 766 R CB -0.585 29.692 30.300 -0.038 0.000 0.901 766 R HN 0.252 nan 8.270 nan 0.000 0.456 767 H N 2.197 121.305 119.070 0.064 0.000 2.457 767 H HA 0.008 4.564 4.556 -0.001 0.000 0.294 767 H C 1.565 176.967 175.328 0.123 0.000 1.064 767 H CA 1.384 57.516 56.048 0.140 0.000 1.330 767 H CB 0.187 30.030 29.762 0.136 0.000 1.395 767 H HN 0.235 nan 8.280 nan 0.000 0.541 768 K N 0.784 121.354 120.400 0.283 0.000 2.209 768 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 768 K C 2.212 178.887 176.600 0.124 0.000 1.048 768 K CA 0.622 57.041 56.287 0.220 0.000 0.940 768 K CB 0.101 32.689 32.500 0.147 0.000 0.729 768 K HN 0.275 nan 8.250 nan 0.000 0.451 769 R N 0.008 120.545 120.500 0.062 0.000 2.235 769 R HA -0.053 4.286 4.340 -0.001 0.000 0.213 769 R C 1.498 177.828 176.300 0.052 0.000 1.059 769 R CA 1.286 57.403 56.100 0.029 0.000 0.997 769 R CB 0.249 30.524 30.300 -0.042 0.000 0.884 769 R HN 0.187 nan 8.270 nan 0.000 0.462 770 V N -2.198 117.725 119.914 0.015 0.000 3.261 770 V HA 0.137 4.256 4.120 -0.001 0.000 0.330 770 V C 1.446 177.692 176.094 0.254 0.000 1.461 770 V CA -0.508 61.865 62.300 0.123 0.000 1.127 770 V CB 0.261 31.842 31.823 -0.403 0.000 1.044 770 V HN 0.120 nan 8.190 nan 0.000 0.499 771 R N 1.396 121.975 120.500 0.131 0.000 2.200 771 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 771 R C 1.810 178.260 176.300 0.251 0.000 1.127 771 R CA 1.962 58.157 56.100 0.160 0.000 0.989 771 R CB -1.431 29.022 30.300 0.256 0.000 0.869 771 R HN 0.659 nan 8.270 nan 0.000 0.459 772 T N -2.862 111.850 114.554 0.263 0.000 3.023 772 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 772 T C 1.192 175.996 174.700 0.173 0.000 1.093 772 T CA 0.277 62.471 62.100 0.156 0.000 1.129 772 T CB -0.296 68.598 68.868 0.045 0.000 0.899 772 T HN 0.419 nan 8.240 nan 0.000 0.491 773 W N 3.195 124.591 121.300 0.160 0.000 2.538 773 W HA 0.098 4.757 4.660 -0.001 0.000 0.254 773 W C 1.823 178.512 176.519 0.284 0.000 1.249 773 W CA 1.137 58.636 57.345 0.258 0.000 1.253 773 W CB -0.517 29.157 29.460 0.357 0.000 1.130 773 W HN 0.497 nan 8.180 nan 0.000 0.618 774 T N -4.227 110.567 114.554 0.400 0.000 3.337 774 T HA 0.236 4.585 4.350 -0.001 0.000 0.299 774 T C 1.314 176.121 174.700 0.178 0.000 0.998 774 T CA -0.508 61.755 62.100 0.271 0.000 0.948 774 T CB 0.029 69.086 68.868 0.315 0.000 1.170 774 T HN 0.098 nan 8.240 nan 0.000 0.508 775 R N 1.582 122.156 120.500 0.123 0.000 2.096 775 R HA -0.087 4.253 4.340 -0.001 0.000 0.240 775 R C 0.600 177.014 176.300 0.189 0.000 1.139 775 R CA 1.572 57.717 56.100 0.075 0.000 0.952 775 R CB -0.239 29.997 30.300 -0.106 0.000 0.854 775 R HN 0.654 nan 8.270 nan 0.000 0.436 776 H N -0.711 118.381 119.070 0.035 0.000 2.421 776 H HA 0.351 4.906 4.556 -0.001 0.000 0.241 776 H C -0.930 174.389 175.328 -0.014 0.000 1.428 776 H CA -0.353 55.701 56.048 0.009 0.000 1.136 776 H CB 0.317 30.080 29.762 0.001 0.000 1.612 776 H HN 0.161 nan 8.280 nan 0.000 0.537 777 I N 0.824 121.450 120.570 0.092 0.000 2.758 777 I HA 0.046 4.216 4.170 -0.001 0.000 0.283 777 I C -1.808 174.303 176.117 -0.010 0.000 1.566 777 I CA -0.471 60.821 61.300 -0.013 0.000 1.084 777 I CB 1.346 39.258 38.000 -0.147 0.000 1.469 777 I HN 0.250 nan 8.210 nan 0.000 0.422 778 N N 7.259 125.958 118.700 -0.002 0.000 2.414 778 N HA 0.398 5.138 4.740 -0.001 0.000 0.256 778 N C 1.346 176.847 175.510 -0.015 0.000 1.029 778 N CA -0.604 52.470 53.050 0.040 0.000 0.948 778 N CB 0.981 39.511 38.487 0.071 0.000 1.102 778 N HN 0.713 nan 8.380 nan 0.000 0.496 779 I N 0.437 120.948 120.570 -0.098 0.000 3.111 779 I HA 0.012 4.181 4.170 -0.001 0.000 0.272 779 I C 0.231 176.212 176.117 -0.227 0.000 1.268 779 I CA 0.599 61.770 61.300 -0.214 0.000 1.467 779 I CB -0.228 37.602 38.000 -0.283 0.000 1.087 779 I HN 0.417 nan 8.210 nan 0.000 0.467 780 F N 1.577 121.624 119.950 0.161 0.000 2.811 780 F HA 0.141 4.668 4.527 -0.001 0.000 0.301 780 F C 1.844 177.793 175.800 0.248 0.000 1.151 780 F CA 0.253 58.410 58.000 0.262 0.000 1.412 780 F CB -0.439 38.730 39.000 0.281 0.000 1.113 780 F HN 0.137 nan 8.300 nan 0.000 0.579 781 N N -0.140 118.692 118.700 0.221 0.000 2.353 781 N HA 0.007 4.746 4.740 -0.001 0.000 0.185 781 N C 0.408 175.973 175.510 0.091 0.000 1.098 781 N CA 0.386 53.490 53.050 0.089 0.000 0.872 781 N CB 0.281 38.783 38.487 0.025 0.000 0.970 781 N HN 0.094 nan 8.380 nan 0.000 0.467 782 K N 0.849 121.343 120.400 0.156 0.000 2.098 782 K HA 0.154 4.473 4.320 -0.001 0.000 0.261 782 K C 0.245 176.954 176.600 0.182 0.000 0.987 782 K CA -0.297 56.068 56.287 0.130 0.000 0.916 782 K CB 1.223 33.759 32.500 0.061 0.000 1.039 782 K HN -0.148 nan 8.250 nan 0.000 0.455 783 D N -0.037 120.349 120.400 -0.023 0.000 2.262 783 D HA 0.036 4.676 4.640 -0.001 0.000 0.212 783 D C -0.296 175.416 176.300 -0.980 0.000 0.964 783 D CA 1.169 54.813 54.000 -0.592 0.000 0.875 783 D CB 0.185 40.474 40.800 -0.853 0.000 0.996 783 D HN 0.390 nan 8.370 nan 0.000 0.497 784 Y N -0.379 119.861 120.300 -0.099 0.000 2.406 784 Y HA 0.534 5.083 4.550 -0.001 0.000 0.340 784 Y C -0.461 175.353 175.900 -0.142 0.000 0.975 784 Y CA -0.924 57.053 58.100 -0.206 0.000 1.056 784 Y CB 2.058 40.423 38.460 -0.159 0.000 1.210 784 Y HN -0.338 nan 8.280 nan 0.000 0.448 785 I N 4.325 124.807 120.570 -0.146 0.000 2.439 785 I HA 0.316 4.485 4.170 -0.001 0.000 0.283 785 I C -1.298 174.692 176.117 -0.211 0.000 1.023 785 I CA -0.515 60.733 61.300 -0.087 0.000 1.100 785 I CB 0.933 38.897 38.000 -0.059 0.000 1.238 785 I HN 0.401 nan 8.210 nan 0.000 0.445 786 F N 5.853 125.714 119.950 -0.148 0.000 2.404 786 F HA 0.475 5.002 4.527 -0.001 0.000 0.345 786 F C 0.241 176.015 175.800 -0.044 0.000 1.110 786 F CA -0.776 57.142 58.000 -0.136 0.000 1.130 786 F CB 1.385 40.259 39.000 -0.209 0.000 1.129 786 F HN -0.002 nan 8.300 nan 0.000 0.500 787 V N 4.909 124.895 119.914 0.120 0.000 2.357 787 V HA 0.329 4.448 4.120 -0.001 0.000 0.281 787 V C -2.456 173.674 176.094 0.060 0.000 1.015 787 V CA -2.034 60.343 62.300 0.128 0.000 0.827 787 V CB 1.414 33.289 31.823 0.088 0.000 1.018 787 V HN 0.498 nan 8.190 nan 0.000 0.432 788 P HA 0.297 nan 4.420 nan 0.000 0.276 788 P C -0.758 176.605 177.300 0.105 0.000 1.235 788 P CA 0.052 63.223 63.100 0.118 0.000 0.772 788 P CB 1.065 32.843 31.700 0.130 0.000 0.871 789 V N 3.984 123.881 119.914 -0.028 0.000 2.588 789 V HA 0.433 4.553 4.120 -0.001 0.000 0.304 789 V C -0.227 175.694 176.094 -0.289 0.000 1.042 789 V CA -0.464 61.647 62.300 -0.314 0.000 0.877 789 V CB 1.930 33.164 31.823 -0.980 0.000 0.996 789 V HN 0.443 nan 8.190 nan 0.000 0.425 790 N N 3.035 121.498 118.700 -0.395 0.000 2.491 790 N HA 0.433 5.173 4.740 -0.001 0.000 0.274 790 N C -1.162 174.137 175.510 -0.351 0.000 1.023 790 N CA -0.335 52.306 53.050 -0.682 0.000 0.902 790 N CB 1.258 38.868 38.487 -1.462 0.000 1.267 790 N HN 0.582 nan 8.380 nan 0.000 0.503 791 E N 1.917 122.032 120.200 -0.141 0.000 2.191 791 E HA 0.294 4.644 4.350 -0.001 0.000 0.263 791 E C -0.432 176.131 176.600 -0.062 0.000 0.881 791 E CA -0.437 55.946 56.400 -0.028 0.000 0.757 791 E CB 1.544 31.339 29.700 0.158 0.000 1.147 791 E HN 0.618 nan 8.360 nan 0.000 0.414 792 S N 1.710 117.343 115.700 -0.113 0.000 3.641 792 S HA -0.222 4.248 4.470 -0.001 0.000 0.346 792 S C 0.571 175.043 174.600 -0.212 0.000 1.074 792 S CA 0.998 59.124 58.200 -0.123 0.000 1.026 792 S CB -1.429 61.726 63.200 -0.075 0.000 0.908 792 S HN 0.663 nan 8.310 nan 0.000 0.479 793 S N -2.009 113.494 115.700 -0.329 0.000 2.857 793 S HA -0.280 4.190 4.470 -0.001 0.000 0.268 793 S C 0.087 174.332 174.600 -0.591 0.000 1.297 793 S CA 1.575 59.442 58.200 -0.555 0.000 1.280 793 S CB -1.164 61.604 63.200 -0.720 0.000 1.562 793 S HN 1.092 nan 8.310 nan 0.000 0.661 794 H N -0.236 118.583 119.070 -0.418 0.000 2.489 794 H HA 0.531 5.087 4.556 -0.001 0.000 0.322 794 H C -0.525 174.735 175.328 -0.114 0.000 1.091 794 H CA -0.208 55.711 56.048 -0.215 0.000 1.291 794 H CB 0.481 30.202 29.762 -0.068 0.000 1.436 794 H HN 0.328 nan 8.280 nan 0.000 0.480 795 W N 6.802 127.805 121.300 -0.495 0.000 2.417 795 W HA 0.333 4.992 4.660 -0.000 0.000 0.317 795 W C -0.981 175.446 176.519 -0.153 0.000 1.121 795 W CA -0.471 56.718 57.345 -0.260 0.000 1.208 795 W CB 0.774 30.131 29.460 -0.173 0.000 1.253 795 W HN 0.579 nan 8.180 nan 0.000 0.533 796 Y N 1.295 121.713 120.300 0.196 0.000 2.609 796 Y HA 0.765 5.315 4.550 -0.001 0.000 0.336 796 Y C -2.015 174.001 175.900 0.194 0.000 1.129 796 Y CA -2.102 56.115 58.100 0.195 0.000 1.040 796 Y CB 0.642 39.217 38.460 0.191 0.000 1.310 796 Y HN 0.279 nan 8.280 nan 0.000 0.460 797 L N 2.572 123.976 121.223 0.302 0.000 2.334 797 L HA 0.967 5.306 4.340 -0.001 0.000 0.276 797 L C -0.881 176.056 176.870 0.112 0.000 1.014 797 L CA -0.887 54.046 54.840 0.155 0.000 0.815 797 L CB 1.727 43.927 42.059 0.235 0.000 1.268 797 L HN 0.983 nan 8.230 nan 0.000 0.428 798 A N 4.813 127.634 122.820 0.002 0.000 2.304 798 A HA 0.735 5.054 4.320 -0.001 0.000 0.314 798 A C -1.385 176.146 177.584 -0.087 0.000 1.187 798 A CA -0.504 51.520 52.037 -0.021 0.000 0.810 798 A CB 1.105 20.059 19.000 -0.077 0.000 1.183 798 A HN 0.476 nan 8.150 nan 0.000 0.487 799 V N 4.728 124.559 119.914 -0.137 0.000 2.350 799 V HA 0.284 4.404 4.120 -0.001 0.000 0.285 799 V C -0.114 175.873 176.094 -0.179 0.000 1.014 799 V CA -0.202 61.891 62.300 -0.344 0.000 0.831 799 V CB 1.065 32.546 31.823 -0.569 0.000 1.000 799 V HN 0.780 nan 8.190 nan 0.000 0.433 800 I N 4.427 124.896 120.570 -0.169 0.000 2.379 800 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 800 I C 0.010 176.062 176.117 -0.109 0.000 1.063 800 I CA 0.258 61.508 61.300 -0.084 0.000 1.351 800 I CB 0.492 38.457 38.000 -0.059 0.000 1.410 800 I HN 0.545 nan 8.210 nan 0.000 0.505 801 C N 6.075 125.340 119.300 -0.057 0.000 2.382 801 C HA 0.416 4.876 4.460 -0.001 0.000 0.327 801 C C 0.158 174.979 174.990 -0.282 0.000 1.250 801 C CA -0.767 58.152 59.018 -0.165 0.000 1.707 801 C CB 0.256 28.089 27.740 0.155 0.000 2.272 801 C HN 0.801 nan 8.230 nan 0.000 0.506 802 F N 1.230 120.921 119.950 -0.432 0.000 2.694 802 F HA -0.160 4.366 4.527 -0.001 0.000 0.215 802 F C -1.043 174.419 175.800 -0.564 0.000 1.032 802 F CA 0.137 57.676 58.000 -0.768 0.000 0.871 802 F CB -1.082 37.345 39.000 -0.955 0.000 0.776 802 F HN 0.575 nan 8.300 nan 0.000 0.850 803 P HA -0.164 nan 4.420 nan 0.000 0.230 803 P C 1.430 178.967 177.300 0.396 0.000 1.158 803 P CA 1.613 64.827 63.100 0.190 0.000 0.769 803 P CB -0.106 31.754 31.700 0.267 0.000 0.807 804 W N -0.711 120.795 121.300 0.343 0.000 2.863 804 W HA 0.231 4.891 4.660 -0.001 0.000 0.258 804 W C 0.379 177.033 176.519 0.225 0.000 1.298 804 W CA -0.446 57.101 57.345 0.336 0.000 1.451 804 W CB -1.235 28.392 29.460 0.277 0.000 1.107 804 W HN -0.217 nan 8.180 nan 0.000 0.641 805 L N 1.876 123.060 121.223 -0.064 0.000 2.397 805 L HA 0.058 4.397 4.340 -0.001 0.000 0.271 805 L C 1.604 178.471 176.870 -0.004 0.000 1.148 805 L CA 0.036 54.835 54.840 -0.069 0.000 0.825 805 L CB 1.081 42.944 42.059 -0.327 0.000 1.117 805 L HN -0.217 nan 8.230 nan 0.000 0.456 806 E N 0.860 121.063 120.200 0.005 0.000 2.190 806 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 806 E C 0.077 176.645 176.600 -0.053 0.000 0.978 806 E CA 0.576 56.952 56.400 -0.039 0.000 0.839 806 E CB 0.514 30.197 29.700 -0.029 0.000 0.787 806 E HN 0.553 nan 8.360 nan 0.000 0.473 807 E N -1.728 118.445 120.200 -0.046 0.000 2.425 807 E HA 0.566 4.916 4.350 -0.001 0.000 0.272 807 E C -1.462 175.109 176.600 -0.047 0.000 1.061 807 E CA -0.721 55.655 56.400 -0.040 0.000 0.877 807 E CB 1.042 30.730 29.700 -0.020 0.000 1.590 807 E HN -0.017 nan 8.360 nan 0.000 0.462 808 A N 0.986 123.795 122.820 -0.018 0.000 2.488 808 A HA 0.440 4.759 4.320 -0.001 0.000 0.249 808 A C 0.062 177.698 177.584 0.086 0.000 1.083 808 A CA 0.013 52.052 52.037 0.004 0.000 0.768 808 A CB -0.203 18.810 19.000 0.022 0.000 1.017 808 A HN 0.427 nan 8.150 nan 0.000 0.496 809 V N 0.748 120.702 119.914 0.068 0.000 2.960 809 V HA 0.984 5.104 4.120 -0.001 0.000 0.315 809 V C -0.845 175.384 176.094 0.226 0.000 1.087 809 V CA -0.876 61.470 62.300 0.078 0.000 0.982 809 V CB 1.222 33.020 31.823 -0.042 0.000 1.039 809 V HN 1.459 nan 8.190 nan 0.000 0.437 810 Y N -0.960 119.316 120.300 -0.040 0.000 2.638 810 Y HA 0.919 5.468 4.550 -0.001 0.000 0.334 810 Y C -0.616 175.277 175.900 -0.011 0.000 1.182 810 Y CA -0.388 57.697 58.100 -0.025 0.000 1.102 810 Y CB 0.242 38.692 38.460 -0.017 0.000 1.343 810 Y HN 1.110 nan 8.280 nan 0.000 0.463 862 K N 2.568 123.000 120.400 0.052 0.000 2.285 862 K HA 0.742 5.062 4.320 -0.001 0.000 0.286 862 K C 0.002 176.643 176.600 0.070 0.000 1.072 862 K CA -0.324 56.004 56.287 0.068 0.000 0.913 862 K CB 0.416 32.947 32.500 0.051 0.000 1.067 862 K HN 0.863 nan 8.250 nan 0.000 0.479 863 M N 2.885 122.542 119.600 0.094 0.000 2.644 863 M HA 0.642 5.122 4.480 -0.001 0.000 0.304 863 M C -1.470 174.900 176.300 0.116 0.000 1.215 863 M CA -0.595 54.758 55.300 0.088 0.000 0.871 863 M CB 2.100 34.743 32.600 0.072 0.000 1.740 863 M HN 0.501 nan 8.290 nan 0.000 0.464 864 C N 1.490 120.848 119.300 0.098 0.000 2.947 864 C HA 0.707 5.166 4.460 -0.001 0.000 0.401 864 C C -1.680 173.358 174.990 0.080 0.000 1.019 864 C CA -0.435 58.641 59.018 0.096 0.000 1.230 864 C CB 0.996 28.778 27.740 0.069 0.000 1.644 864 C HN 1.051 nan 8.230 nan 0.000 0.523 865 K N 4.047 124.395 120.400 -0.085 0.000 2.482 865 K HA 0.862 5.182 4.320 -0.001 0.000 0.257 865 K C -1.149 175.200 176.600 -0.419 0.000 0.969 865 K CA -0.775 55.267 56.287 -0.408 0.000 0.842 865 K CB 2.469 34.498 32.500 -0.786 0.000 1.359 865 K HN 0.854 nan 8.250 nan 0.000 0.441 866 R N -0.204 119.933 120.500 -0.605 0.000 2.687 866 R HA 0.365 4.704 4.340 -0.001 0.000 0.265 866 R C -3.285 172.819 176.300 -0.326 0.000 1.048 866 R CA -1.734 54.155 56.100 -0.352 0.000 0.884 866 R CB 1.404 31.599 30.300 -0.175 0.000 1.258 866 R HN 0.282 nan 8.270 nan 0.000 0.469 867 P HA 0.166 nan 4.420 nan 0.000 0.276 867 P C -0.280 176.995 177.300 -0.042 0.000 1.235 867 P CA -0.124 62.919 63.100 -0.095 0.000 0.772 867 P CB 0.895 32.586 31.700 -0.016 0.000 0.871 868 C N 2.305 121.595 119.300 -0.016 0.000 3.249 868 C HA 0.637 5.096 4.460 -0.001 0.000 0.350 868 C C -1.369 173.660 174.990 0.066 0.000 1.431 868 C CA -0.947 58.097 59.018 0.043 0.000 1.209 868 C CB 0.399 28.183 27.740 0.074 0.000 1.546 868 C HN 0.453 nan 8.230 nan 0.000 0.450 869 I N 2.058 122.676 120.570 0.080 0.000 2.439 869 I HA 0.440 4.609 4.170 -0.001 0.000 0.285 869 I C -0.587 175.578 176.117 0.080 0.000 1.021 869 I CA -0.372 60.967 61.300 0.065 0.000 1.091 869 I CB 1.407 39.436 38.000 0.049 0.000 1.242 869 I HN 0.531 nan 8.210 nan 0.000 0.439 870 L N 6.266 127.540 121.223 0.085 0.000 2.334 870 L HA 0.493 4.833 4.340 -0.001 0.000 0.277 870 L C -0.415 176.481 176.870 0.043 0.000 1.075 870 L CA -0.743 54.139 54.840 0.070 0.000 0.804 870 L CB 1.393 43.504 42.059 0.086 0.000 1.174 870 L HN 0.395 nan 8.230 nan 0.000 0.438 871 I N 4.711 125.305 120.570 0.040 0.000 2.382 871 I HA 0.339 4.509 4.170 -0.001 0.000 0.285 871 I C -0.278 175.870 176.117 0.050 0.000 1.007 871 I CA -0.340 61.008 61.300 0.080 0.000 1.142 871 I CB 1.534 39.579 38.000 0.076 0.000 1.289 871 I HN 0.431 nan 8.210 nan 0.000 0.453 872 L N 5.812 127.086 121.223 0.085 0.000 2.276 872 L HA 0.497 4.837 4.340 -0.001 0.000 0.286 872 L C -0.383 176.610 176.870 0.204 0.000 1.024 872 L CA -0.280 54.547 54.840 -0.020 0.000 0.826 872 L CB 1.313 43.293 42.059 -0.131 0.000 1.211 872 L HN 0.427 nan 8.230 nan 0.000 0.422 873 D N 0.949 121.469 120.400 0.200 0.000 2.863 873 D HA 0.170 4.809 4.640 -0.001 0.000 0.245 873 D C 0.747 177.261 176.300 0.357 0.000 1.211 873 D CA -0.408 53.806 54.000 0.355 0.000 0.888 873 D CB 2.171 43.084 40.800 0.188 0.000 1.483 873 D HN 0.444 nan 8.370 nan 0.000 0.533 874 S N 2.188 118.143 115.700 0.425 0.000 2.595 874 S HA 0.095 4.564 4.470 -0.001 0.000 0.235 874 S C 1.173 175.811 174.600 0.063 0.000 0.974 874 S CA 0.364 58.662 58.200 0.163 0.000 0.942 874 S CB 0.161 63.211 63.200 -0.250 0.000 0.766 874 S HN 0.481 nan 8.310 nan 0.000 0.536 875 L N -0.926 120.385 121.223 0.145 0.000 3.266 875 L HA 0.557 4.897 4.340 -0.001 0.000 0.226 875 L C -1.025 175.831 176.870 -0.024 0.000 1.816 875 L CA -1.076 53.776 54.840 0.021 0.000 1.794 875 L CB 0.977 43.005 42.059 -0.051 0.000 1.852 875 L HN -0.121 nan 8.230 nan 0.000 0.539 876 K N 0.199 120.515 120.400 -0.141 0.000 2.513 876 K HA 0.683 5.003 4.320 -0.001 0.000 0.251 876 K C -1.354 175.074 176.600 -0.288 0.000 0.939 876 K CA -0.484 55.697 56.287 -0.178 0.000 0.793 876 K CB 2.456 34.875 32.500 -0.135 0.000 1.241 876 K HN 0.513 nan 8.250 nan 0.000 0.431 877 A N 1.294 123.894 122.820 -0.366 0.000 2.295 877 A HA 0.655 4.974 4.320 -0.001 0.000 0.318 877 A C 0.779 178.210 177.584 -0.254 0.000 1.134 877 A CA -0.133 51.673 52.037 -0.386 0.000 0.827 877 A CB 1.147 19.717 19.000 -0.717 0.000 1.136 877 A HN 0.861 nan 8.150 nan 0.000 0.493 878 A N 0.675 123.397 122.820 -0.163 0.000 1.975 878 A HA 0.071 4.391 4.320 -0.001 0.000 0.215 878 A C 2.000 179.548 177.584 -0.060 0.000 1.170 878 A CA 1.719 53.697 52.037 -0.099 0.000 0.656 878 A CB -0.652 18.305 19.000 -0.072 0.000 0.821 878 A HN 1.540 nan 8.150 nan 0.000 0.449 879 S N -0.425 115.257 115.700 -0.030 0.000 2.650 879 S HA 0.054 4.523 4.470 -0.001 0.000 0.219 879 S C 1.509 176.152 174.600 0.072 0.000 0.960 879 S CA 0.565 58.791 58.200 0.044 0.000 0.925 879 S CB -0.370 62.897 63.200 0.110 0.000 0.775 879 S HN 0.428 nan 8.310 nan 0.000 0.525 880 V N 2.019 121.916 119.914 -0.028 0.000 2.231 880 V HA -0.277 3.842 4.120 -0.001 0.000 0.250 880 V C 2.600 178.723 176.094 0.049 0.000 1.058 880 V CA 2.381 64.673 62.300 -0.012 0.000 1.022 880 V CB -0.674 31.063 31.823 -0.143 0.000 0.640 880 V HN 0.472 nan 8.190 nan 0.000 0.445 881 Q N -0.052 119.762 119.800 0.023 0.000 2.135 881 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 881 Q C 2.118 178.156 176.000 0.064 0.000 0.981 881 Q CA 2.299 58.124 55.803 0.037 0.000 0.856 881 Q CB -0.979 27.771 28.738 0.020 0.000 0.902 881 Q HN 0.843 nan 8.270 nan 0.000 0.425 882 N N -0.204 118.540 118.700 0.075 0.000 2.223 882 N HA -0.109 4.630 4.740 -0.001 0.000 0.185 882 N C 1.434 177.035 175.510 0.151 0.000 1.016 882 N CA 1.757 54.866 53.050 0.098 0.000 0.863 882 N CB 0.010 38.553 38.487 0.093 0.000 0.983 882 N HN 0.105 nan 8.380 nan 0.000 0.429 883 T N -0.621 114.030 114.554 0.161 0.000 2.737 883 T HA -0.045 4.305 4.350 -0.001 0.000 0.265 883 T C 1.929 176.688 174.700 0.099 0.000 1.038 883 T CA 1.230 63.414 62.100 0.141 0.000 1.144 883 T CB -0.421 68.460 68.868 0.022 0.000 0.866 883 T HN 0.011 nan 8.240 nan 0.000 0.434 884 V N 1.663 121.629 119.914 0.086 0.000 2.392 884 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 884 V C 2.649 178.802 176.094 0.099 0.000 1.059 884 V CA 1.691 64.038 62.300 0.079 0.000 1.051 884 V CB -0.650 31.213 31.823 0.067 0.000 0.658 884 V HN 0.346 nan 8.190 nan 0.000 0.455 885 Q N 0.562 120.423 119.800 0.102 0.000 2.167 885 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 885 Q C 1.885 177.963 176.000 0.131 0.000 0.970 885 Q CA 1.890 57.757 55.803 0.106 0.000 0.855 885 Q CB -0.593 28.197 28.738 0.087 0.000 0.911 885 Q HN 0.762 nan 8.270 nan 0.000 0.438 886 N N -0.997 117.796 118.700 0.155 0.000 2.244 886 N HA -0.059 4.681 4.740 -0.001 0.000 0.183 886 N C 1.467 177.109 175.510 0.220 0.000 1.016 886 N CA 0.860 54.016 53.050 0.176 0.000 0.866 886 N CB 0.027 38.642 38.487 0.213 0.000 0.980 886 N HN 0.229 nan 8.380 nan 0.000 0.430 887 L N 0.717 122.066 121.223 0.209 0.000 2.109 887 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 887 L C 2.359 179.350 176.870 0.201 0.000 1.086 887 L CA 0.813 55.789 54.840 0.226 0.000 0.760 887 L CB -0.265 41.879 42.059 0.141 0.000 0.910 887 L HN 0.127 nan 8.230 nan 0.000 0.437 888 R N 0.273 120.859 120.500 0.143 0.000 2.081 888 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 888 R C 2.060 178.463 176.300 0.171 0.000 1.131 888 R CA 1.365 57.537 56.100 0.120 0.000 0.960 888 R CB -0.243 30.154 30.300 0.163 0.000 0.856 888 R HN 0.459 nan 8.270 nan 0.000 0.436 889 E N -0.409 119.908 120.200 0.195 0.000 2.208 889 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 889 E C 1.572 178.314 176.600 0.236 0.000 0.988 889 E CA 0.760 57.281 56.400 0.202 0.000 0.828 889 E CB -0.051 29.749 29.700 0.166 0.000 0.763 889 E HN 0.342 nan 8.360 nan 0.000 0.478 890 Y N 1.196 121.592 120.300 0.160 0.000 2.220 890 Y HA -0.131 4.419 4.550 -0.001 0.000 0.291 890 Y C 1.777 177.841 175.900 0.274 0.000 1.129 890 Y CA 1.208 59.445 58.100 0.228 0.000 1.161 890 Y CB -0.125 38.448 38.460 0.189 0.000 0.997 890 Y HN -0.070 nan 8.280 nan 0.000 0.522 891 L N 0.048 121.293 121.223 0.038 0.000 2.093 891 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 891 L C 2.347 179.351 176.870 0.224 0.000 1.085 891 L CA 1.613 56.389 54.840 -0.106 0.000 0.755 891 L CB -0.554 41.062 42.059 -0.739 0.000 0.904 891 L HN 0.290 nan 8.230 nan 0.000 0.435 892 E N -0.206 120.209 120.200 0.358 0.000 2.031 892 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 892 E C 2.260 179.024 176.600 0.273 0.000 0.994 892 E CA 1.511 58.204 56.400 0.490 0.000 0.800 892 E CB -0.120 29.785 29.700 0.343 0.000 0.752 892 E HN 0.257 nan 8.360 nan 0.000 0.447 893 V N 1.260 121.241 119.914 0.111 0.000 2.261 893 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 893 V C 2.357 178.373 176.094 -0.129 0.000 1.047 893 V CA 2.097 64.341 62.300 -0.095 0.000 1.015 893 V CB -0.523 31.115 31.823 -0.308 0.000 0.642 893 V HN 0.205 nan 8.190 nan 0.000 0.446 894 E N -0.147 120.031 120.200 -0.037 0.000 2.085 894 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 894 E C 1.986 178.797 176.600 0.351 0.000 0.994 894 E CA 1.839 58.347 56.400 0.180 0.000 0.801 894 E CB -0.408 29.337 29.700 0.075 0.000 0.743 894 E HN 0.703 nan 8.360 nan 0.000 0.453 895 W N 1.028 122.454 121.300 0.211 0.000 2.402 895 W HA -0.074 4.585 4.660 -0.001 0.000 0.286 895 W C 1.560 178.004 176.519 -0.126 0.000 1.221 895 W CA 1.437 58.704 57.345 -0.129 0.000 1.257 895 W CB -0.021 29.334 29.460 -0.175 0.000 1.120 895 W HN 0.124 nan 8.180 nan 0.000 0.551 896 E N 0.487 120.781 120.200 0.158 0.000 2.152 896 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 896 E C 2.159 178.699 176.600 -0.101 0.000 0.983 896 E CA 0.976 57.361 56.400 -0.025 0.000 0.818 896 E CB -0.278 29.376 29.700 -0.077 0.000 0.758 896 E HN 0.139 nan 8.360 nan 0.000 0.467 897 V N 1.457 121.332 119.914 -0.066 0.000 2.453 897 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 897 V C 2.282 178.347 176.094 -0.048 0.000 1.048 897 V CA 1.438 63.709 62.300 -0.048 0.000 1.049 897 V CB -0.208 31.610 31.823 -0.008 0.000 0.672 897 V HN 0.107 nan 8.190 nan 0.000 0.457 898 K N -0.410 119.947 120.400 -0.073 0.000 2.121 898 K HA 0.186 4.506 4.320 -0.001 0.000 0.203 898 K C 1.865 178.306 176.600 -0.264 0.000 1.041 898 K CA 0.695 56.916 56.287 -0.109 0.000 0.969 898 K CB -0.383 32.104 32.500 -0.021 0.000 0.799 898 K HN 0.237 nan 8.250 nan 0.000 0.456 899 L N 1.058 121.963 121.223 -0.530 0.000 2.554 899 L HA 0.057 4.397 4.340 -0.001 0.000 0.226 899 L C 0.124 176.790 176.870 -0.340 0.000 1.137 899 L CA 0.557 55.017 54.840 -0.633 0.000 0.863 899 L CB -0.875 40.328 42.059 -1.426 0.000 0.985 899 L HN 0.196 nan 8.230 nan 0.000 0.451 900 K N 0.656 120.911 120.400 -0.243 0.000 3.077 900 K HA -0.194 4.126 4.320 -0.001 0.000 0.264 900 K C 0.266 176.807 176.600 -0.098 0.000 1.008 900 K CA 0.953 57.157 56.287 -0.140 0.000 0.740 900 K CB -1.249 31.195 32.500 -0.092 0.000 1.273 900 K HN 0.474 nan 8.250 nan 0.000 0.477 901 T N -1.869 112.634 114.554 -0.085 0.000 2.787 901 T HA 0.559 4.909 4.350 -0.001 0.000 0.297 901 T C -1.626 173.085 174.700 0.019 0.000 1.221 901 T CA -0.869 61.262 62.100 0.053 0.000 1.006 901 T CB 0.757 69.747 68.868 0.203 0.000 1.328 901 T HN 0.231 nan 8.240 nan 0.000 0.509 902 H N 1.069 120.226 119.070 0.146 0.000 2.551 902 H HA 0.647 5.203 4.556 -0.001 0.000 0.321 902 H C 0.072 175.318 175.328 -0.137 0.000 1.028 902 H CA -0.545 55.529 56.048 0.043 0.000 1.215 902 H CB 0.985 30.748 29.762 0.002 0.000 1.414 902 H HN 0.417 nan 8.280 nan 0.000 0.480 903 R N 2.471 122.789 120.500 -0.304 0.000 2.599 903 R HA 0.323 4.662 4.340 -0.001 0.000 0.295 903 R C -1.083 174.819 176.300 -0.664 0.000 0.963 903 R CA -1.089 54.569 56.100 -0.738 0.000 0.883 903 R CB 1.211 30.503 30.300 -1.680 0.000 1.171 903 R HN 0.458 nan 8.270 nan 0.000 0.450 904 Q N 3.847 123.311 119.800 -0.559 0.000 2.390 904 Q HA 0.253 4.592 4.340 -0.001 0.000 0.249 904 Q C -1.657 174.096 176.000 -0.412 0.000 0.996 904 Q CA -0.154 55.435 55.803 -0.357 0.000 0.899 904 Q CB 0.535 29.164 28.738 -0.182 0.000 1.216 904 Q HN 0.445 nan 8.270 nan 0.000 0.465 905 F N 2.465 122.379 119.950 -0.061 0.000 2.377 905 F HA 0.352 4.879 4.527 -0.001 0.000 0.360 905 F C 0.593 176.396 175.800 0.004 0.000 1.147 905 F CA -0.267 57.718 58.000 -0.024 0.000 1.170 905 F CB 0.442 39.459 39.000 0.027 0.000 1.339 905 F HN 0.450 nan 8.300 nan 0.000 0.552 906 S N 1.767 117.541 115.700 0.122 0.000 2.689 906 S HA 0.442 4.911 4.470 -0.001 0.000 0.306 906 S C 1.103 175.749 174.600 0.076 0.000 1.104 906 S CA -0.964 57.286 58.200 0.083 0.000 0.973 906 S CB 1.965 65.182 63.200 0.029 0.000 1.121 906 S HN 0.381 nan 8.310 nan 0.000 0.523 907 K N 0.356 120.790 120.400 0.057 0.000 2.127 907 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 907 K C 2.031 178.651 176.600 0.034 0.000 1.047 907 K CA 2.162 58.477 56.287 0.046 0.000 0.927 907 K CB -0.806 31.715 32.500 0.034 0.000 0.716 907 K HN 0.803 nan 8.250 nan 0.000 0.450 908 T N 0.144 114.711 114.554 0.023 0.000 3.031 908 T HA -0.008 4.342 4.350 -0.001 0.000 0.254 908 T C 1.579 176.284 174.700 0.009 0.000 1.060 908 T CA 0.512 62.619 62.100 0.011 0.000 1.135 908 T CB 0.020 68.889 68.868 0.001 0.000 0.896 908 T HN 0.149 nan 8.240 nan 0.000 0.472 909 N N 0.733 119.439 118.700 0.010 0.000 2.084 909 N HA -0.009 4.730 4.740 -0.001 0.000 0.190 909 N C 0.730 176.261 175.510 0.034 0.000 1.030 909 N CA 0.954 54.002 53.050 -0.002 0.000 0.849 909 N CB -0.052 38.419 38.487 -0.026 0.000 1.012 909 N HN 0.455 nan 8.380 nan 0.000 0.423 910 M N 1.841 121.489 119.600 0.080 0.000 1.986 910 M HA 0.183 4.662 4.480 -0.001 0.000 0.247 910 M C -0.752 175.594 176.300 0.077 0.000 0.851 910 M CA -0.520 54.840 55.300 0.100 0.000 0.785 910 M CB 1.028 33.745 32.600 0.195 0.000 1.554 910 M HN -0.154 nan 8.290 nan 0.000 0.361 911 V N 1.247 121.192 119.914 0.052 0.000 3.032 911 V HA 0.229 4.349 4.120 -0.001 0.000 0.307 911 V C -0.157 175.970 176.094 0.056 0.000 1.097 911 V CA -0.051 62.276 62.300 0.046 0.000 1.191 911 V CB 0.460 32.303 31.823 0.033 0.000 0.964 911 V HN 0.819 nan 8.190 nan 0.000 0.494 912 D N 4.056 124.484 120.400 0.047 0.000 2.217 912 D HA 0.561 5.200 4.640 -0.001 0.000 0.243 912 D C -0.681 175.640 176.300 0.034 0.000 1.054 912 D CA -0.528 53.501 54.000 0.047 0.000 0.838 912 D CB 2.173 42.998 40.800 0.042 0.000 1.162 912 D HN 0.589 nan 8.370 nan 0.000 0.472 913 L N 0.880 122.127 121.223 0.039 0.000 2.381 913 L HA 0.406 4.746 4.340 -0.001 0.000 0.268 913 L C -0.602 176.261 176.870 -0.012 0.000 0.997 913 L CA -1.040 53.807 54.840 0.012 0.000 0.818 913 L CB 2.493 44.570 42.059 0.029 0.000 1.310 913 L HN 0.457 nan 8.230 nan 0.000 0.416 914 C N 3.157 122.431 119.300 -0.043 0.000 2.288 914 C HA 0.337 4.796 4.460 -0.001 0.000 0.328 914 C C -1.688 173.239 174.990 -0.105 0.000 1.071 914 C CA -1.357 57.624 59.018 -0.061 0.000 1.594 914 C CB -0.394 27.312 27.740 -0.055 0.000 1.700 914 C HN 0.487 nan 8.230 nan 0.000 0.436 915 P HA 0.080 nan 4.420 nan 0.000 0.269 915 P C -0.685 176.497 177.300 -0.196 0.000 1.215 915 P CA 0.203 63.175 63.100 -0.214 0.000 0.780 915 P CB 0.845 32.371 31.700 -0.290 0.000 0.898 916 K N 1.423 121.700 120.400 -0.206 0.000 2.262 916 K HA 0.280 4.599 4.320 -0.001 0.000 0.288 916 K C 0.354 176.881 176.600 -0.122 0.000 1.090 916 K CA -0.464 55.743 56.287 -0.133 0.000 0.918 916 K CB 0.159 32.597 32.500 -0.102 0.000 1.139 916 K HN 0.298 nan 8.250 nan 0.000 0.462 917 V N 0.747 120.615 119.914 -0.075 0.000 3.103 917 V HA 0.587 4.706 4.120 -0.001 0.000 0.318 917 V C -2.600 173.568 176.094 0.123 0.000 1.114 917 V CA -3.206 59.101 62.300 0.011 0.000 1.020 917 V CB 1.330 33.149 31.823 -0.007 0.000 1.085 917 V HN 0.424 nan 8.190 nan 0.000 0.446 918 P HA 0.179 nan 4.420 nan 0.000 0.265 918 P C -0.778 176.697 177.300 0.291 0.000 1.187 918 P CA 0.252 63.465 63.100 0.188 0.000 0.766 918 P CB 0.233 31.951 31.700 0.031 0.000 0.820 919 K N 2.209 122.680 120.400 0.117 0.000 2.123 919 K HA 0.268 4.588 4.320 -0.001 0.000 0.248 919 K C 0.112 176.547 176.600 -0.276 0.000 0.969 919 K CA -0.863 55.395 56.287 -0.049 0.000 0.882 919 K CB 0.847 33.337 32.500 -0.016 0.000 1.080 919 K HN 0.452 nan 8.250 nan 0.000 0.441 920 Q N 1.190 120.678 119.800 -0.520 0.000 2.315 920 Q HA -0.089 4.251 4.340 -0.001 0.000 0.289 920 Q C -0.125 175.818 176.000 -0.095 0.000 1.044 920 Q CA 0.763 56.244 55.803 -0.537 0.000 0.920 920 Q CB 0.548 29.124 28.738 -0.270 0.000 1.214 920 Q HN 0.398 nan 8.270 nan 0.000 0.392 921 D N 1.790 122.232 120.400 0.071 0.000 2.615 921 D HA 0.060 4.699 4.640 -0.001 0.000 0.259 921 D C -0.364 175.994 176.300 0.095 0.000 0.999 921 D CA 0.477 54.537 54.000 0.100 0.000 0.938 921 D CB 0.482 41.370 40.800 0.146 0.000 1.121 921 D HN 0.483 nan 8.370 nan 0.000 0.487 922 N N 1.207 119.986 118.700 0.131 0.000 2.473 922 N HA 0.146 4.885 4.740 -0.001 0.000 0.291 922 N C -0.059 175.527 175.510 0.127 0.000 1.083 922 N CA -0.117 53.000 53.050 0.113 0.000 0.951 922 N CB 1.848 40.401 38.487 0.109 0.000 1.164 922 N HN -0.035 nan 8.380 nan 0.000 0.480 923 S N -0.031 115.737 115.700 0.114 0.000 2.579 923 S HA 0.158 4.628 4.470 -0.001 0.000 0.275 923 S C 0.978 175.694 174.600 0.193 0.000 1.345 923 S CA 0.178 58.470 58.200 0.154 0.000 1.031 923 S CB 0.951 64.229 63.200 0.130 0.000 0.892 923 S HN 0.979 nan 8.310 nan 0.000 0.529 924 S N -0.486 115.410 115.700 0.327 0.000 3.018 924 S HA -0.188 4.282 4.470 -0.001 0.000 0.274 924 S C 0.052 174.855 174.600 0.338 0.000 1.300 924 S CA 0.949 59.414 58.200 0.441 0.000 1.179 924 S CB -2.394 60.885 63.200 0.133 0.000 1.427 924 S HN 0.788 nan 8.310 nan 0.000 0.668 925 D N 0.889 121.454 120.400 0.274 0.000 2.349 925 D HA 0.308 4.948 4.640 -0.001 0.000 0.214 925 D C 2.058 178.545 176.300 0.312 0.000 1.063 925 D CA 0.674 54.831 54.000 0.262 0.000 0.847 925 D CB -0.139 40.836 40.800 0.291 0.000 0.933 925 D HN 0.795 nan 8.370 nan 0.000 0.513 926 C N -0.901 118.556 119.300 0.262 0.000 2.411 926 C HA 0.005 4.465 4.460 -0.001 0.000 0.279 926 C C 2.659 177.743 174.990 0.156 0.000 1.288 926 C CA 0.767 59.890 59.018 0.176 0.000 1.764 926 C CB -1.192 26.483 27.740 -0.108 0.000 1.974 926 C HN 0.279 nan 8.230 nan 0.000 0.498 927 G N 0.918 109.819 108.800 0.169 0.000 2.402 927 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.216 927 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.216 927 G C 1.673 176.439 174.900 -0.223 0.000 1.162 927 G CA 1.296 46.303 45.100 -0.155 0.000 0.777 927 G HN 0.500 nan 8.290 nan 0.000 0.539 928 V N -0.194 119.640 119.914 -0.134 0.000 2.343 928 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 928 V C 2.386 178.222 176.094 -0.430 0.000 1.051 928 V CA 1.550 63.682 62.300 -0.280 0.000 1.036 928 V CB -0.731 30.950 31.823 -0.237 0.000 0.654 928 V HN 0.433 nan 8.190 nan 0.000 0.451 929 Y N -0.470 119.618 120.300 -0.354 0.000 2.242 929 Y HA -0.175 4.374 4.550 -0.001 0.000 0.291 929 Y C 2.289 177.647 175.900 -0.902 0.000 1.137 929 Y CA 1.722 59.438 58.100 -0.639 0.000 1.181 929 Y CB -0.211 37.989 38.460 -0.432 0.000 0.989 929 Y HN 0.156 nan 8.280 nan 0.000 0.527 930 L N -0.441 120.602 121.223 -0.301 0.000 2.012 930 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 930 L C 2.023 178.766 176.870 -0.212 0.000 1.073 930 L CA 1.500 56.262 54.840 -0.129 0.000 0.748 930 L CB -0.426 41.570 42.059 -0.104 0.000 0.891 930 L HN 0.233 nan 8.230 nan 0.000 0.431 931 L N -0.614 120.428 121.223 -0.302 0.000 2.046 931 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 931 L C 2.685 179.389 176.870 -0.276 0.000 1.077 931 L CA 1.285 55.985 54.840 -0.233 0.000 0.747 931 L CB -0.648 41.239 42.059 -0.287 0.000 0.896 931 L HN 0.377 nan 8.230 nan 0.000 0.432 932 Q N -0.475 119.024 119.800 -0.501 0.000 2.124 932 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 932 Q C 2.036 177.728 176.000 -0.512 0.000 0.977 932 Q CA 1.865 57.272 55.803 -0.661 0.000 0.850 932 Q CB -0.285 27.762 28.738 -1.153 0.000 0.901 932 Q HN 0.406 nan 8.270 nan 0.000 0.429 933 Y N -0.848 119.280 120.300 -0.286 0.000 2.128 933 Y HA -0.170 4.380 4.550 -0.001 0.000 0.284 933 Y C 2.373 178.130 175.900 -0.237 0.000 1.154 933 Y CA 1.049 59.050 58.100 -0.165 0.000 1.149 933 Y CB -0.985 37.595 38.460 0.200 0.000 0.976 933 Y HN -0.030 nan 8.280 nan 0.000 0.505 934 V N 0.021 119.890 119.914 -0.076 0.000 2.427 934 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 934 V C 2.299 178.134 176.094 -0.432 0.000 1.051 934 V CA 2.065 64.136 62.300 -0.382 0.000 1.048 934 V CB -0.625 30.893 31.823 -0.508 0.000 0.666 934 V HN 0.358 nan 8.190 nan 0.000 0.456 935 E N 0.397 120.448 120.200 -0.248 0.000 2.051 935 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 935 E C 2.280 178.775 176.600 -0.175 0.000 0.991 935 E CA 1.692 58.012 56.400 -0.134 0.000 0.799 935 E CB -0.158 29.479 29.700 -0.105 0.000 0.748 935 E HN 0.555 nan 8.360 nan 0.000 0.449 936 S N -0.268 115.199 115.700 -0.388 0.000 2.402 936 S HA -0.090 4.380 4.470 -0.001 0.000 0.229 936 S C 1.492 175.887 174.600 -0.342 0.000 1.021 936 S CA 0.776 58.641 58.200 -0.560 0.000 0.974 936 S CB -0.362 62.106 63.200 -1.221 0.000 0.800 936 S HN 0.370 nan 8.310 nan 0.000 0.484 937 F N 1.032 120.760 119.950 -0.370 0.000 2.186 937 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 937 F C 1.625 177.430 175.800 0.009 0.000 1.090 937 F CA 1.231 59.249 58.000 0.029 0.000 1.307 937 F CB -0.080 38.928 39.000 0.014 0.000 1.019 937 F HN 0.122 nan 8.300 nan 0.000 0.489 938 F N 0.737 120.815 119.950 0.214 0.000 2.206 938 F HA -0.041 4.485 4.527 -0.000 0.000 0.298 938 F C 2.384 178.207 175.800 0.038 0.000 1.090 938 F CA 1.169 59.230 58.000 0.102 0.000 1.323 938 F CB -1.059 37.918 39.000 -0.037 0.000 1.028 938 F HN -0.096 nan 8.300 nan 0.000 0.492 939 K N -0.216 120.294 120.400 0.183 0.000 2.217 939 K HA -0.147 4.173 4.320 -0.001 0.000 0.202 939 K C -0.323 176.336 176.600 0.099 0.000 1.051 939 K CA 1.494 57.839 56.287 0.097 0.000 0.952 939 K CB 0.048 32.568 32.500 0.033 0.000 0.736 939 K HN 0.168 nan 8.250 nan 0.000 0.453 940 D N 0.270 120.735 120.400 0.109 0.000 2.584 940 D HA 0.244 4.884 4.640 -0.001 0.000 0.238 940 D C -2.781 173.546 176.300 0.045 0.000 1.302 940 D CA -1.736 52.332 54.000 0.114 0.000 0.884 940 D CB 1.166 42.066 40.800 0.167 0.000 1.456 940 D HN -0.105 nan 8.370 nan 0.000 0.528 941 P HA 0.138 nan 4.420 nan 0.000 0.270 941 P C -0.128 176.924 177.300 -0.414 0.000 1.221 941 P CA -0.044 62.788 63.100 -0.447 0.000 0.788 941 P CB 0.686 32.348 31.700 -0.064 0.000 0.904 942 I N 1.732 121.868 120.570 -0.725 0.000 2.301 942 I HA 0.061 4.230 4.170 -0.001 0.000 0.292 942 I C 1.283 177.448 176.117 0.080 0.000 1.046 942 I CA 0.111 61.177 61.300 -0.390 0.000 1.282 942 I CB 1.077 38.740 38.000 -0.560 0.000 1.409 942 I HN 0.158 nan 8.210 nan 0.000 0.484 943 V N 5.729 125.716 119.914 0.121 0.000 3.379 943 V HA 0.152 4.272 4.120 -0.001 0.000 0.249 943 V C 0.568 176.857 176.094 0.325 0.000 1.184 943 V CA 0.556 63.067 62.300 0.351 0.000 1.106 943 V CB 0.310 32.277 31.823 0.240 0.000 0.826 943 V HN 0.832 nan 8.190 nan 0.000 0.465 944 N N -0.222 118.541 118.700 0.106 0.000 2.425 944 N HA 0.298 5.037 4.740 -0.001 0.000 0.268 944 N C -0.668 174.831 175.510 -0.019 0.000 0.991 944 N CA -0.320 52.794 53.050 0.105 0.000 0.931 944 N CB 0.987 39.486 38.487 0.020 0.000 1.130 944 N HN 0.126 nan 8.380 nan 0.000 0.493 945 F N 0.972 120.911 119.950 -0.017 0.000 2.684 945 F HA 0.278 4.804 4.527 -0.001 0.000 0.298 945 F C 0.822 176.590 175.800 -0.054 0.000 1.120 945 F CA -0.484 57.502 58.000 -0.023 0.000 1.332 945 F CB -0.216 38.785 39.000 0.003 0.000 0.986 945 F HN 0.533 nan 8.300 nan 0.000 0.524 946 E N 1.660 121.885 120.200 0.042 0.000 2.299 946 E HA 0.200 4.550 4.350 -0.001 0.000 0.272 946 E C -0.521 176.046 176.600 -0.056 0.000 1.043 946 E CA -0.393 56.000 56.400 -0.013 0.000 0.895 946 E CB 0.548 30.234 29.700 -0.023 0.000 1.011 946 E HN 0.140 nan 8.360 nan 0.000 0.432 947 L N 7.276 128.464 121.223 -0.058 0.000 2.397 947 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 947 L C -1.654 175.156 176.870 -0.100 0.000 1.148 947 L CA -1.212 53.571 54.840 -0.095 0.000 0.825 947 L CB 0.044 42.060 42.059 -0.072 0.000 1.117 947 L HN 0.554 nan 8.230 nan 0.000 0.456 948 P HA 0.342 nan 4.420 nan 0.000 0.288 948 P C -0.693 176.348 177.300 -0.432 0.000 1.267 948 P CA -0.461 62.454 63.100 -0.308 0.000 0.815 948 P CB 1.155 32.619 31.700 -0.393 0.000 0.989 949 I N 3.830 124.178 120.570 -0.369 0.000 2.406 949 I HA 0.062 4.232 4.170 -0.001 0.000 0.293 949 I C 0.809 176.674 176.117 -0.420 0.000 1.101 949 I CA -0.247 60.837 61.300 -0.359 0.000 1.334 949 I CB -0.248 37.541 38.000 -0.352 0.000 1.421 949 I HN 0.222 nan 8.210 nan 0.000 0.513 950 H N 8.358 127.306 119.070 -0.204 0.000 2.782 950 H HA 0.316 4.872 4.556 -0.001 0.000 0.285 950 H C 0.246 175.422 175.328 -0.253 0.000 1.093 950 H CA -0.120 55.816 56.048 -0.187 0.000 1.410 950 H CB 1.405 31.089 29.762 -0.130 0.000 1.439 950 H HN 0.576 nan 8.280 nan 0.000 0.469 951 L N 2.920 124.033 121.223 -0.183 0.000 3.431 951 L HA 0.109 4.449 4.340 -0.001 0.000 0.316 951 L C 1.158 177.962 176.870 -0.109 0.000 1.305 951 L CA 0.066 54.729 54.840 -0.295 0.000 0.995 951 L CB 0.582 42.218 42.059 -0.705 0.000 1.411 951 L HN 0.391 nan 8.230 nan 0.000 0.610 952 E N 0.687 120.859 120.200 -0.045 0.000 2.209 952 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 952 E C 0.846 177.415 176.600 -0.052 0.000 0.993 952 E CA 1.051 57.436 56.400 -0.025 0.000 0.819 952 E CB 0.190 29.892 29.700 0.003 0.000 0.745 952 E HN 0.122 nan 8.360 nan 0.000 0.477 953 K N -0.736 119.642 120.400 -0.037 0.000 2.861 953 K HA 0.037 4.356 4.320 -0.001 0.000 0.210 953 K C 0.178 176.791 176.600 0.022 0.000 1.112 953 K CA -0.327 55.935 56.287 -0.042 0.000 1.076 953 K CB 0.046 32.543 32.500 -0.006 0.000 0.853 953 K HN 0.164 nan 8.250 nan 0.000 0.463 954 W N 1.911 123.068 121.300 -0.238 0.000 2.325 954 W HA -0.210 4.450 4.660 -0.001 0.000 0.299 954 W C 0.243 176.763 176.519 0.002 0.000 1.215 954 W CA 1.210 58.490 57.345 -0.109 0.000 1.244 954 W CB -0.024 29.419 29.460 -0.028 0.000 1.140 954 W HN 0.101 nan 8.180 nan 0.000 0.523 955 F N -3.130 116.939 119.950 0.199 0.000 2.645 955 F HA 0.641 5.168 4.527 -0.001 0.000 0.310 955 F C -2.688 173.112 175.800 -0.001 0.000 1.102 955 F CA -3.387 54.620 58.000 0.012 0.000 0.952 955 F CB -0.037 38.892 39.000 -0.118 0.000 1.326 955 F HN -0.431 nan 8.300 nan 0.000 0.456 956 P HA 0.244 nan 4.420 nan 0.000 0.275 956 P C 0.512 177.840 177.300 0.045 0.000 1.228 956 P CA -0.674 62.445 63.100 0.033 0.000 0.786 956 P CB 0.830 32.493 31.700 -0.062 0.000 0.927 957 R N 2.491 123.042 120.500 0.086 0.000 2.152 957 R HA -0.196 4.143 4.340 -0.001 0.000 0.232 957 R C 1.506 177.842 176.300 0.060 0.000 1.117 957 R CA 2.103 58.276 56.100 0.123 0.000 0.981 957 R CB -1.803 28.576 30.300 0.133 0.000 0.870 957 R HN 0.687 nan 8.270 nan 0.000 0.451 958 H N 0.073 119.189 119.070 0.077 0.000 2.491 958 H HA 0.096 4.651 4.556 -0.001 0.000 0.290 958 H C 1.765 177.095 175.328 0.003 0.000 1.050 958 H CA 0.902 56.971 56.048 0.035 0.000 1.309 958 H CB -0.372 29.407 29.762 0.028 0.000 1.392 958 H HN -0.041 nan 8.280 nan 0.000 0.554 959 V N 1.015 120.614 119.914 -0.525 0.000 2.407 959 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 959 V C 2.411 178.345 176.094 -0.267 0.000 1.055 959 V CA 1.362 63.450 62.300 -0.354 0.000 1.049 959 V CB -0.396 31.206 31.823 -0.370 0.000 0.662 959 V HN 0.450 nan 8.190 nan 0.000 0.455 960 I N 0.035 120.453 120.570 -0.254 0.000 2.286 960 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 960 I C 2.443 178.451 176.117 -0.183 0.000 1.104 960 I CA 1.501 62.606 61.300 -0.324 0.000 1.397 960 I CB -0.922 36.872 38.000 -0.342 0.000 1.072 960 I HN 0.356 nan 8.210 nan 0.000 0.417 961 K N 0.797 121.154 120.400 -0.073 0.000 2.103 961 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 961 K C 1.730 178.308 176.600 -0.037 0.000 1.048 961 K CA 2.118 58.393 56.287 -0.020 0.000 0.930 961 K CB 0.055 32.579 32.500 0.039 0.000 0.716 961 K HN 0.447 nan 8.250 nan 0.000 0.444 962 T N -2.709 111.818 114.554 -0.045 0.000 3.069 962 T HA 0.150 4.499 4.350 -0.001 0.000 0.252 962 T C 1.450 176.090 174.700 -0.100 0.000 1.053 962 T CA -0.148 61.923 62.100 -0.047 0.000 0.964 962 T CB 0.327 69.192 68.868 -0.006 0.000 1.005 962 T HN 0.136 nan 8.240 nan 0.000 0.532 963 K N 1.352 121.656 120.400 -0.160 0.000 2.063 963 K HA -0.046 4.273 4.320 -0.001 0.000 0.208 963 K C 2.557 179.018 176.600 -0.232 0.000 1.048 963 K CA 1.010 57.158 56.287 -0.232 0.000 0.928 963 K CB -0.061 32.238 32.500 -0.335 0.000 0.713 963 K HN 0.282 nan 8.250 nan 0.000 0.442 964 R N 0.216 120.606 120.500 -0.184 0.000 2.091 964 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 964 R C 2.298 178.519 176.300 -0.131 0.000 1.136 964 R CA 1.796 57.801 56.100 -0.158 0.000 0.959 964 R CB -0.193 30.044 30.300 -0.106 0.000 0.856 964 R HN 0.198 nan 8.270 nan 0.000 0.437 965 E N 0.923 121.061 120.200 -0.103 0.000 2.072 965 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 965 E C 1.303 177.852 176.600 -0.085 0.000 0.985 965 E CA 1.567 57.919 56.400 -0.080 0.000 0.801 965 E CB -0.127 29.538 29.700 -0.058 0.000 0.750 965 E HN 0.176 nan 8.360 nan 0.000 0.452 966 D N 0.136 120.478 120.400 -0.097 0.000 2.123 966 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 966 D C 2.054 178.293 176.300 -0.102 0.000 0.992 966 D CA 1.184 55.132 54.000 -0.087 0.000 0.833 966 D CB -0.180 40.566 40.800 -0.090 0.000 0.954 966 D HN 0.336 nan 8.370 nan 0.000 0.455 967 I N 0.451 120.926 120.570 -0.159 0.000 2.252 967 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 967 I C 2.649 178.718 176.117 -0.081 0.000 1.102 967 I CA 0.704 61.916 61.300 -0.146 0.000 1.385 967 I CB -0.126 37.716 38.000 -0.263 0.000 1.064 967 I HN -0.087 nan 8.210 nan 0.000 0.414 968 R N 1.220 121.662 120.500 -0.096 0.000 2.073 968 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 968 R C 2.126 178.378 176.300 -0.080 0.000 1.134 968 R CA 1.656 57.701 56.100 -0.091 0.000 0.952 968 R CB -0.082 30.168 30.300 -0.083 0.000 0.850 968 R HN 0.349 nan 8.270 nan 0.000 0.433 969 E N 0.236 120.397 120.200 -0.066 0.000 2.110 969 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 969 E C 1.900 178.472 176.600 -0.047 0.000 0.988 969 E CA 1.140 57.511 56.400 -0.049 0.000 0.804 969 E CB -0.098 29.579 29.700 -0.038 0.000 0.745 969 E HN 0.203 nan 8.360 nan 0.000 0.458 970 L N 0.972 122.160 121.223 -0.059 0.000 2.046 970 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 970 L C 1.971 178.798 176.870 -0.071 0.000 1.077 970 L CA 1.543 56.340 54.840 -0.072 0.000 0.747 970 L CB -0.249 41.739 42.059 -0.119 0.000 0.896 970 L HN 0.105 nan 8.230 nan 0.000 0.432 971 I N -0.985 119.520 120.570 -0.108 0.000 2.179 971 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 971 I C 2.321 178.380 176.117 -0.097 0.000 1.088 971 I CA 1.370 62.549 61.300 -0.202 0.000 1.357 971 I CB -0.279 37.541 38.000 -0.300 0.000 1.051 971 I HN 0.254 nan 8.210 nan 0.000 0.409 972 L N 0.459 121.643 121.223 -0.065 0.000 2.141 972 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 972 L C 2.592 179.494 176.870 0.052 0.000 1.094 972 L CA 1.093 55.931 54.840 -0.004 0.000 0.763 972 L CB -0.605 41.435 42.059 -0.031 0.000 0.908 972 L HN 0.254 nan 8.230 nan 0.000 0.437 973 K N 1.077 121.486 120.400 0.016 0.000 2.057 973 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 973 K C 2.071 178.694 176.600 0.039 0.000 1.049 973 K CA 1.298 57.600 56.287 0.025 0.000 0.931 973 K CB -0.029 32.478 32.500 0.012 0.000 0.714 973 K HN 0.279 nan 8.250 nan 0.000 0.440 974 L N -0.010 121.236 121.223 0.039 0.000 2.217 974 L HA -0.114 4.226 4.340 -0.001 0.000 0.211 974 L C 2.551 179.459 176.870 0.064 0.000 1.107 974 L CA 1.059 55.936 54.840 0.062 0.000 0.783 974 L CB -0.531 41.570 42.059 0.070 0.000 0.919 974 L HN 0.355 nan 8.230 nan 0.000 0.442 975 H N 0.656 119.710 119.070 -0.027 0.000 2.353 975 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 975 H C 2.060 177.381 175.328 -0.011 0.000 1.090 975 H CA 1.644 57.675 56.048 -0.027 0.000 1.327 975 H CB 0.021 29.755 29.762 -0.047 0.000 1.383 975 H HN 0.184 nan 8.280 nan 0.000 0.508 976 L N -0.165 121.008 121.223 -0.083 0.000 2.313 976 L HA -0.078 4.261 4.340 -0.001 0.000 0.214 976 L C 2.360 179.176 176.870 -0.090 0.000 1.119 976 L CA 0.862 55.628 54.840 -0.123 0.000 0.809 976 L CB -0.310 41.741 42.059 -0.014 0.000 0.933 976 L HN 0.431 nan 8.230 nan 0.000 0.449 977 Q N -0.191 119.584 119.800 -0.042 0.000 2.096 977 Q HA -0.140 4.199 4.340 -0.001 0.000 0.197 977 Q C 1.808 177.790 176.000 -0.031 0.000 0.964 977 Q CA 0.932 56.725 55.803 -0.017 0.000 0.838 977 Q CB 0.061 28.813 28.738 0.024 0.000 0.906 977 Q HN 0.564 nan 8.270 nan 0.000 0.444 978 Q N -0.063 119.712 119.800 -0.041 0.000 2.482 978 Q HA -0.116 4.224 4.340 -0.001 0.000 0.209 978 Q C 1.244 177.191 176.000 -0.088 0.000 0.961 978 Q CA 0.524 56.303 55.803 -0.039 0.000 0.945 978 Q CB 0.261 28.993 28.738 -0.009 0.000 1.012 978 Q HN 0.204 nan 8.270 nan 0.000 0.515 979 Q N 0.691 120.409 119.800 -0.137 0.000 2.442 979 Q HA 0.058 4.397 4.340 -0.001 0.000 0.228 979 Q C 1.523 177.470 176.000 -0.087 0.000 0.902 979 Q CA 0.611 56.323 55.803 -0.151 0.000 0.933 979 Q CB 0.417 28.999 28.738 -0.260 0.000 1.071 979 Q HN 0.062 nan 8.270 nan 0.000 0.562 980 K N -0.717 119.641 120.400 -0.070 0.000 2.442 980 K HA 0.021 4.341 4.320 -0.001 0.000 0.198 980 K C 0.237 176.818 176.600 -0.031 0.000 1.044 980 K CA 0.898 57.160 56.287 -0.042 0.000 0.948 980 K CB -0.018 32.464 32.500 -0.030 0.000 0.762 980 K HN 0.233 nan 8.250 nan 0.000 0.472 981 G N 0.000 108.781 108.800 -0.032 0.000 5.446 981 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 981 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 981 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 981 G HN 0.000 nan 8.290 nan 0.000 0.925