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 2iv8_1_A DATA FIRST_RESID 705 DATA SEQUENCE GGYVAPKAVW LPAVKAKGLE ISGTFTHRQG HIYMEMNFTN KALQHMTDFA DATA SEQUENCE IQFNKNSFGV IPSTPLAIHT PLMPNQSIDV SLPLNTLGPV MKMEPLNNLQ DATA SEQUENCE VAVKNNIDVF YFSCLIPLNV LFVEDGKMER QVFLATWKDI PNENELQFQI DATA SEQUENCE KECHLNADTV SSKLQNNNVY TIAKRNVEGQ DMLYQSLKLT NGIWILAELR DATA SEQUENCE IQPGNPNYTL SLKCRAPEVS QYIYQVYDSI LKN 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 705 G HA2 0.000 nan 3.960 nan 0.000 0.244 705 G HA3 0.000 3.908 3.960 -0.087 0.000 0.244 705 G C 0.000 174.932 174.900 0.053 0.000 0.946 705 G CA 0.000 45.124 45.100 0.040 0.000 0.502 706 G N -0.102 108.737 108.800 0.065 0.000 2.535 706 G HA2 0.476 4.384 3.960 -0.087 0.000 0.282 706 G HA3 0.476 4.384 3.960 -0.087 0.000 0.282 706 G C -0.532 174.422 174.900 0.091 0.000 1.350 706 G CA -0.846 44.305 45.100 0.084 0.000 1.039 706 G HN 0.684 nan 8.290 nan 0.000 0.509 707 Y N -0.121 120.175 120.300 -0.006 0.000 2.341 707 Y HA 0.549 5.046 4.550 -0.087 0.000 0.340 707 Y C -0.586 175.313 175.900 -0.003 0.000 0.997 707 Y CA -0.729 57.363 58.100 -0.014 0.000 1.149 707 Y CB 1.294 39.733 38.460 -0.036 0.000 1.171 707 Y HN 0.222 nan 8.280 nan 0.000 0.494 708 V N 6.412 125.804 119.914 -0.870 0.000 2.540 708 V HA 0.683 4.751 4.120 -0.087 0.000 0.302 708 V C -0.045 175.522 176.094 -0.877 0.000 1.035 708 V CA -0.913 60.993 62.300 -0.658 0.000 0.873 708 V CB 1.303 32.959 31.823 -0.278 0.000 0.992 708 V HN 1.016 nan 8.190 nan 0.000 0.428 709 A N 7.026 129.534 122.820 -0.520 0.000 2.462 709 A HA 0.643 4.911 4.320 -0.087 0.000 0.243 709 A C -2.246 175.235 177.584 -0.171 0.000 1.076 709 A CA -0.909 50.983 52.037 -0.242 0.000 0.773 709 A CB -0.241 18.777 19.000 0.031 0.000 1.010 709 A HN 0.666 nan 8.150 nan 0.000 0.493 710 P HA 0.094 nan 4.420 nan 0.000 0.271 710 P C -0.440 176.764 177.300 -0.160 0.000 1.233 710 P CA -0.210 62.815 63.100 -0.125 0.000 0.789 710 P CB 0.357 32.006 31.700 -0.085 0.000 0.951 711 K N 0.575 120.850 120.400 -0.208 0.000 2.451 711 K HA 0.406 4.674 4.320 -0.087 0.000 0.280 711 K C -0.043 176.365 176.600 -0.319 0.000 1.020 711 K CA 0.139 56.233 56.287 -0.323 0.000 1.008 711 K CB 0.151 32.466 32.500 -0.308 0.000 0.917 711 K HN 0.477 nan 8.250 nan 0.000 0.478 712 A N 2.239 124.773 122.820 -0.477 0.000 2.374 712 A HA 0.385 4.653 4.320 -0.087 0.000 0.317 712 A C -0.482 176.788 177.584 -0.522 0.000 1.094 712 A CA -0.883 50.934 52.037 -0.367 0.000 0.765 712 A CB 1.194 20.070 19.000 -0.206 0.000 1.268 712 A HN 0.450 nan 8.150 nan 0.000 0.438 713 V N 2.316 122.059 119.914 -0.285 0.000 2.359 713 V HA -0.027 4.040 4.120 -0.087 0.000 0.248 713 V C 0.689 176.688 176.094 -0.158 0.000 1.091 713 V CA -0.285 61.870 62.300 -0.241 0.000 1.103 713 V CB -1.264 30.481 31.823 -0.131 0.000 1.176 713 V HN 0.952 nan 8.190 nan 0.000 0.488 714 W N 3.314 124.432 121.300 -0.304 0.000 2.402 714 W HA 0.129 4.737 4.660 -0.088 0.000 0.286 714 W C 0.558 176.821 176.519 -0.426 0.000 1.221 714 W CA 0.308 57.376 57.345 -0.461 0.000 1.257 714 W CB 0.040 29.001 29.460 -0.831 0.000 1.120 714 W HN 0.518 nan 8.180 nan 0.000 0.551 715 L N 1.147 122.300 121.223 -0.116 0.000 2.620 715 L HA 0.413 4.701 4.340 -0.087 0.000 0.261 715 L C -2.782 174.049 176.870 -0.064 0.000 0.978 715 L CA -1.689 53.142 54.840 -0.015 0.000 0.897 715 L CB 1.662 43.794 42.059 0.122 0.000 1.207 715 L HN -0.388 nan 8.230 nan 0.000 0.425 716 P HA 0.274 nan 4.420 nan 0.000 0.288 716 P C 0.538 177.786 177.300 -0.087 0.000 1.267 716 P CA -0.201 62.858 63.100 -0.068 0.000 0.815 716 P CB 1.775 33.450 31.700 -0.040 0.000 0.989 717 A N 3.878 126.639 122.820 -0.099 0.000 1.957 717 A HA -0.262 4.005 4.320 -0.087 0.000 0.224 717 A C 1.923 179.445 177.584 -0.102 0.000 1.287 717 A CA 3.073 55.044 52.037 -0.109 0.000 0.682 717 A CB -2.114 16.844 19.000 -0.071 0.000 0.833 717 A HN 0.460 nan 8.150 nan 0.000 0.482 718 V N -1.739 118.139 119.914 -0.060 0.000 2.982 718 V HA -0.222 3.846 4.120 -0.087 0.000 0.265 718 V C 1.929 178.007 176.094 -0.027 0.000 1.122 718 V CA 2.382 64.662 62.300 -0.034 0.000 1.143 718 V CB -0.874 30.940 31.823 -0.015 0.000 0.726 718 V HN 0.603 nan 8.190 nan 0.000 0.507 719 K N -0.108 120.261 120.400 -0.052 0.000 2.399 719 K HA 0.475 4.743 4.320 -0.087 0.000 0.196 719 K C 1.445 177.989 176.600 -0.094 0.000 1.103 719 K CA 0.676 56.954 56.287 -0.015 0.000 0.986 719 K CB 0.628 33.149 32.500 0.036 0.000 0.952 719 K HN 0.401 nan 8.250 nan 0.000 0.541 720 A N 1.162 123.743 122.820 -0.399 0.000 2.631 720 A HA 0.235 4.503 4.320 -0.087 0.000 0.294 720 A C -0.501 176.497 177.584 -0.976 0.000 1.156 720 A CA -0.250 50.947 52.037 -1.400 0.000 0.963 720 A CB -0.142 17.890 19.000 -1.614 0.000 1.202 720 A HN 0.211 nan 8.150 nan 0.000 0.523 721 K N -1.323 118.898 120.400 -0.299 0.000 3.167 721 K HA -0.210 4.058 4.320 -0.087 0.000 0.272 721 K C 0.953 177.517 176.600 -0.059 0.000 1.137 721 K CA 0.709 56.957 56.287 -0.065 0.000 0.800 721 K CB -1.945 30.628 32.500 0.121 0.000 1.253 721 K HN 1.727 nan 8.250 nan 0.000 0.497 722 G N -0.519 108.223 108.800 -0.095 0.000 2.254 722 G HA2 -0.285 3.623 3.960 -0.087 0.000 0.225 722 G HA3 -0.285 3.623 3.960 -0.087 0.000 0.225 722 G C -0.125 174.741 174.900 -0.056 0.000 1.003 722 G CA -0.046 45.025 45.100 -0.049 0.000 0.622 722 G HN 0.253 nan 8.290 nan 0.000 0.507 723 L N 2.141 123.295 121.223 -0.116 0.000 2.369 723 L HA 0.721 5.009 4.340 -0.087 0.000 0.279 723 L C 0.244 177.024 176.870 -0.150 0.000 1.108 723 L CA -0.239 54.554 54.840 -0.077 0.000 0.852 723 L CB 0.812 42.850 42.059 -0.036 0.000 1.169 723 L HN 0.427 nan 8.230 nan 0.000 0.452 724 E N 5.571 125.698 120.200 -0.122 0.000 2.238 724 E HA 0.613 4.911 4.350 -0.087 0.000 0.267 724 E C -1.508 174.942 176.600 -0.249 0.000 0.887 724 E CA -0.699 55.604 56.400 -0.162 0.000 0.769 724 E CB 1.407 31.037 29.700 -0.117 0.000 1.187 724 E HN 0.647 nan 8.360 nan 0.000 0.416 725 I N 2.928 123.329 120.570 -0.281 0.000 2.499 725 I HA 0.284 4.402 4.170 -0.087 0.000 0.288 725 I C -0.738 175.160 176.117 -0.364 0.000 1.048 725 I CA -0.868 60.194 61.300 -0.397 0.000 1.062 725 I CB 2.077 39.813 38.000 -0.440 0.000 1.238 725 I HN 0.451 nan 8.210 nan 0.000 0.426 726 S N 3.367 118.828 115.700 -0.399 0.000 2.509 726 S HA 0.868 5.286 4.470 -0.087 0.000 0.297 726 S C 0.066 174.185 174.600 -0.802 0.000 1.118 726 S CA -0.619 57.272 58.200 -0.515 0.000 1.074 726 S CB 2.211 65.203 63.200 -0.348 0.000 1.038 726 S HN 0.876 nan 8.310 nan 0.000 0.498 727 G N 0.048 108.009 108.800 -1.397 0.000 2.695 727 G HA2 0.734 4.642 3.960 -0.087 0.000 0.290 727 G HA3 0.734 4.642 3.960 -0.087 0.000 0.290 727 G C -1.274 172.775 174.900 -1.417 0.000 1.410 727 G CA -0.613 43.161 45.100 -2.210 0.000 0.844 727 G HN 0.728 nan 8.290 nan 0.000 0.478 728 T N -0.750 113.306 114.554 -0.830 0.000 3.343 728 T HA 0.470 4.768 4.350 -0.087 0.000 0.383 728 T C -1.887 172.815 174.700 0.004 0.000 1.615 728 T CA -0.543 61.468 62.100 -0.149 0.000 1.153 728 T CB 0.383 69.133 68.868 -0.197 0.000 1.434 728 T HN 0.414 nan 8.240 nan 0.000 0.476 729 F N 2.724 122.800 119.950 0.210 0.000 2.425 729 F HA 0.719 5.194 4.527 -0.086 0.000 0.331 729 F C 1.224 177.088 175.800 0.106 0.000 1.085 729 F CA -0.400 57.714 58.000 0.190 0.000 1.028 729 F CB 2.060 41.153 39.000 0.154 0.000 1.177 729 F HN 0.591 nan 8.300 nan 0.000 0.487 730 T N -1.261 113.479 114.554 0.311 0.000 2.893 730 T HA 0.352 4.650 4.350 -0.087 0.000 0.291 730 T C -1.375 173.492 174.700 0.278 0.000 1.028 730 T CA -0.712 61.525 62.100 0.228 0.000 0.995 730 T CB 1.571 70.526 68.868 0.145 0.000 1.051 730 T HN 0.725 nan 8.240 nan 0.000 0.470 731 H N 2.197 121.340 119.070 0.122 0.000 2.481 731 H HA 0.540 5.044 4.556 -0.087 0.000 0.333 731 H C -0.707 174.701 175.328 0.134 0.000 1.066 731 H CA -0.718 55.398 56.048 0.114 0.000 1.209 731 H CB 1.044 30.831 29.762 0.043 0.000 1.445 731 H HN 0.609 nan 8.280 nan 0.000 0.488 732 R N 2.545 123.038 120.500 -0.011 0.000 2.574 732 R HA 0.208 4.496 4.340 -0.087 0.000 0.288 732 R C -0.388 175.905 176.300 -0.011 0.000 1.004 732 R CA -0.167 55.957 56.100 0.041 0.000 0.895 732 R CB 1.857 32.202 30.300 0.076 0.000 1.191 732 R HN 0.884 nan 8.270 nan 0.000 0.444 733 Q N 1.124 120.947 119.800 0.038 0.000 2.398 733 Q HA -0.175 4.113 4.340 -0.087 0.000 0.367 733 Q C 0.609 176.636 176.000 0.044 0.000 1.337 733 Q CA 1.220 57.064 55.803 0.068 0.000 1.130 733 Q CB -2.388 26.390 28.738 0.066 0.000 1.320 733 Q HN 1.246 nan 8.270 nan 0.000 0.352 734 G N 0.886 109.583 108.800 -0.172 0.000 2.247 734 G HA2 -0.132 3.776 3.960 -0.087 0.000 0.265 734 G HA3 -0.132 3.776 3.960 -0.087 0.000 0.265 734 G C -0.155 174.594 174.900 -0.252 0.000 0.861 734 G CA 0.671 45.556 45.100 -0.358 0.000 1.289 734 G HN 1.611 nan 8.290 nan 0.000 0.403 735 H N 0.031 118.817 119.070 -0.473 0.000 3.099 735 H HA 0.270 4.773 4.556 -0.088 0.000 0.342 735 H C 0.089 175.229 175.328 -0.314 0.000 1.054 735 H CA -0.741 55.150 56.048 -0.262 0.000 1.328 735 H CB 1.501 31.221 29.762 -0.071 0.000 1.876 735 H HN 0.285 nan 8.280 nan 0.000 0.495 736 I N 3.168 123.568 120.570 -0.283 0.000 2.577 736 I HA 0.227 4.344 4.170 -0.087 0.000 0.300 736 I C -0.730 175.097 176.117 -0.483 0.000 0.990 736 I CA -0.313 60.886 61.300 -0.168 0.000 1.283 736 I CB 0.856 38.846 38.000 -0.016 0.000 1.411 736 I HN 0.396 nan 8.210 nan 0.000 0.515 737 Y N 4.208 124.611 120.300 0.172 0.000 2.470 737 Y HA 0.378 4.875 4.550 -0.088 0.000 0.341 737 Y C -0.240 175.766 175.900 0.176 0.000 1.021 737 Y CA -0.768 57.420 58.100 0.146 0.000 1.025 737 Y CB 2.110 40.618 38.460 0.080 0.000 1.266 737 Y HN 0.422 nan 8.280 nan 0.000 0.448 738 M N 4.193 123.960 119.600 0.279 0.000 2.094 738 M HA 0.324 4.752 4.480 -0.087 0.000 0.348 738 M C -0.972 175.405 176.300 0.128 0.000 1.267 738 M CA -0.252 55.101 55.300 0.088 0.000 1.125 738 M CB 0.324 33.018 32.600 0.156 0.000 1.527 738 M HN 0.482 nan 8.290 nan 0.000 0.447 739 E N 6.475 126.702 120.200 0.045 0.000 2.070 739 E HA 0.254 4.551 4.350 -0.087 0.000 0.282 739 E C -0.831 175.719 176.600 -0.083 0.000 1.104 739 E CA 0.242 56.635 56.400 -0.013 0.000 0.876 739 E CB 0.517 30.184 29.700 -0.055 0.000 1.055 739 E HN 0.793 nan 8.360 nan 0.000 0.401 740 M N 2.008 121.620 119.600 0.021 0.000 2.811 740 M HA 0.358 4.786 4.480 -0.087 0.000 0.303 740 M C 0.161 176.497 176.300 0.060 0.000 1.227 740 M CA -0.780 54.544 55.300 0.040 0.000 0.874 740 M CB 1.433 34.247 32.600 0.356 0.000 1.681 740 M HN 0.165 nan 8.290 nan 0.000 0.500 741 N N 0.807 119.551 118.700 0.074 0.000 2.542 741 N HA 0.305 4.992 4.740 -0.087 0.000 0.288 741 N C -2.251 173.352 175.510 0.156 0.000 1.115 741 N CA -0.251 52.869 53.050 0.117 0.000 0.924 741 N CB 0.931 39.395 38.487 -0.039 0.000 1.526 741 N HN 0.328 nan 8.380 nan 0.000 0.515 742 F N 1.081 120.955 119.950 -0.127 0.000 2.385 742 F HA 0.528 5.002 4.527 -0.088 0.000 0.336 742 F C 0.865 176.621 175.800 -0.073 0.000 1.100 742 F CA -0.167 57.765 58.000 -0.114 0.000 1.116 742 F CB 1.747 40.631 39.000 -0.193 0.000 1.166 742 F HN 0.197 nan 8.300 nan 0.000 0.511 743 T N 2.141 116.742 114.554 0.080 0.000 3.109 743 T HA 0.173 4.471 4.350 -0.087 0.000 0.311 743 T C -1.065 173.670 174.700 0.059 0.000 1.011 743 T CA -0.840 61.289 62.100 0.049 0.000 1.026 743 T CB 1.171 70.035 68.868 -0.007 0.000 1.047 743 T HN 0.348 nan 8.240 nan 0.000 0.448 744 N N 2.120 120.872 118.700 0.087 0.000 2.558 744 N HA 0.264 4.952 4.740 -0.087 0.000 0.233 744 N C 0.648 176.191 175.510 0.055 0.000 1.038 744 N CA -0.390 52.718 53.050 0.096 0.000 0.934 744 N CB 0.640 39.209 38.487 0.137 0.000 1.175 744 N HN 0.446 nan 8.380 nan 0.000 0.512 745 K N 1.008 121.425 120.400 0.029 0.000 2.404 745 K HA 0.248 4.516 4.320 -0.087 0.000 0.194 745 K C 0.448 177.060 176.600 0.020 0.000 1.023 745 K CA -0.203 56.093 56.287 0.014 0.000 1.094 745 K CB 0.512 33.007 32.500 -0.008 0.000 0.841 745 K HN 0.508 nan 8.250 nan 0.000 0.523 746 A N 0.417 123.258 122.820 0.036 0.000 2.529 746 A HA 0.435 4.703 4.320 -0.087 0.000 0.269 746 A C 0.763 178.376 177.584 0.049 0.000 1.509 746 A CA -0.215 51.847 52.037 0.041 0.000 0.857 746 A CB 0.259 19.290 19.000 0.053 0.000 1.531 746 A HN 0.207 nan 8.150 nan 0.000 0.541 747 L N -1.503 119.752 121.223 0.053 0.000 3.217 747 L HA 0.166 4.454 4.340 -0.087 0.000 0.288 747 L C 0.376 177.283 176.870 0.062 0.000 1.202 747 L CA -0.003 54.867 54.840 0.050 0.000 1.027 747 L CB 0.369 42.449 42.059 0.035 0.000 1.427 747 L HN 0.645 nan 8.230 nan 0.000 0.600 748 Q N -0.048 119.802 119.800 0.084 0.000 2.189 748 Q HA 0.244 4.532 4.340 -0.087 0.000 0.193 748 Q C -0.107 176.002 176.000 0.182 0.000 1.034 748 Q CA -0.299 55.575 55.803 0.119 0.000 1.062 748 Q CB 0.464 29.273 28.738 0.118 0.000 1.118 748 Q HN 0.118 nan 8.270 nan 0.000 0.569 749 H N -1.118 117.977 119.070 0.041 0.000 2.651 749 H HA 0.631 5.135 4.556 -0.087 0.000 0.353 749 H C -1.163 174.192 175.328 0.045 0.000 1.178 749 H CA -1.158 54.922 56.048 0.053 0.000 1.224 749 H CB 0.858 30.649 29.762 0.048 0.000 1.702 749 H HN 0.526 nan 8.280 nan 0.000 0.550 750 M N 2.504 122.037 119.600 -0.110 0.000 2.142 750 M HA 0.302 4.730 4.480 -0.087 0.000 0.299 750 M C -0.707 175.428 176.300 -0.275 0.000 0.960 750 M CA -0.501 54.683 55.300 -0.193 0.000 0.920 750 M CB 2.067 34.691 32.600 0.041 0.000 1.541 750 M HN 0.886 nan 8.290 nan 0.000 0.429 751 T N -2.473 111.825 114.554 -0.426 0.000 2.804 751 T HA 0.510 4.808 4.350 -0.087 0.000 0.272 751 T C -0.388 174.080 174.700 -0.386 0.000 0.986 751 T CA -0.796 61.131 62.100 -0.289 0.000 0.999 751 T CB 0.994 69.713 68.868 -0.250 0.000 1.307 751 T HN 0.680 nan 8.240 nan 0.000 0.586 752 D N -0.089 120.194 120.400 -0.196 0.000 2.746 752 D HA -0.138 4.449 4.640 -0.087 0.000 0.241 752 D C -1.289 174.889 176.300 -0.203 0.000 1.140 752 D CA 0.624 54.527 54.000 -0.161 0.000 0.707 752 D CB -1.570 39.140 40.800 -0.150 0.000 1.034 752 D HN 0.418 nan 8.370 nan 0.000 0.423 753 F N 0.672 120.613 119.950 -0.015 0.000 2.415 753 F HA 0.603 5.078 4.527 -0.087 0.000 0.348 753 F C 0.803 176.601 175.800 -0.003 0.000 1.119 753 F CA -0.520 57.490 58.000 0.017 0.000 1.069 753 F CB 1.562 40.563 39.000 0.001 0.000 1.124 753 F HN 0.152 nan 8.300 nan 0.000 0.472 754 A N 4.821 127.793 122.820 0.253 0.000 2.515 754 A HA 0.832 5.100 4.320 -0.087 0.000 0.296 754 A C -1.717 175.955 177.584 0.146 0.000 1.094 754 A CA -0.715 51.403 52.037 0.135 0.000 0.718 754 A CB 1.644 20.671 19.000 0.045 0.000 1.307 754 A HN 0.757 nan 8.150 nan 0.000 0.408 755 I N 0.176 120.791 120.570 0.075 0.000 2.545 755 I HA 0.602 4.719 4.170 -0.087 0.000 0.292 755 I C -0.775 175.319 176.117 -0.038 0.000 1.040 755 I CA -0.393 60.948 61.300 0.067 0.000 1.068 755 I CB 1.830 39.928 38.000 0.162 0.000 1.251 755 I HN 0.807 nan 8.210 nan 0.000 0.424 756 Q N 5.461 125.252 119.800 -0.016 0.000 2.375 756 Q HA 0.495 4.783 4.340 -0.087 0.000 0.271 756 Q C -1.984 174.129 176.000 0.189 0.000 1.074 756 Q CA -0.729 55.062 55.803 -0.021 0.000 0.808 756 Q CB 2.126 30.830 28.738 -0.057 0.000 1.327 756 Q HN 0.556 nan 8.270 nan 0.000 0.441 757 F N 1.726 121.632 119.950 -0.072 0.000 2.469 757 F HA 0.389 4.864 4.527 -0.088 0.000 0.332 757 F C 0.600 176.365 175.800 -0.058 0.000 1.103 757 F CA -1.305 56.656 58.000 -0.064 0.000 0.979 757 F CB 1.391 40.383 39.000 -0.015 0.000 1.137 757 F HN 0.551 nan 8.300 nan 0.000 0.463 758 N N 1.842 120.594 118.700 0.086 0.000 2.424 758 N HA 0.074 4.762 4.740 -0.087 0.000 0.257 758 N C -0.428 175.111 175.510 0.047 0.000 1.250 758 N CA -0.169 52.903 53.050 0.038 0.000 0.946 758 N CB 0.606 39.092 38.487 -0.001 0.000 1.175 758 N HN 0.458 nan 8.380 nan 0.000 0.477 759 K N 0.747 121.164 120.400 0.028 0.000 2.469 759 K HA 0.019 4.287 4.320 -0.087 0.000 0.274 759 K C -0.126 176.471 176.600 -0.005 0.000 0.983 759 K CA 0.362 56.659 56.287 0.016 0.000 0.974 759 K CB 0.149 32.649 32.500 0.001 0.000 0.913 759 K HN 0.783 nan 8.250 nan 0.000 0.493 760 N N -1.922 116.771 118.700 -0.012 0.000 3.418 760 N HA 0.184 4.872 4.740 -0.087 0.000 0.316 760 N C -0.549 174.910 175.510 -0.084 0.000 1.601 760 N CA -0.882 52.144 53.050 -0.041 0.000 0.805 760 N CB 0.751 39.222 38.487 -0.026 0.000 1.873 760 N HN 0.197 nan 8.380 nan 0.000 0.615 761 S N -1.554 114.056 115.700 -0.150 0.000 2.556 761 S HA 0.302 4.719 4.470 -0.087 0.000 0.216 761 S C -0.411 173.816 174.600 -0.622 0.000 0.970 761 S CA -0.097 57.880 58.200 -0.373 0.000 0.912 761 S CB -0.602 62.315 63.200 -0.473 0.000 0.790 761 S HN 0.465 nan 8.310 nan 0.000 0.504 762 F N 1.376 121.284 119.950 -0.071 0.000 2.810 762 F HA 0.450 4.925 4.527 -0.087 0.000 0.353 762 F C 1.325 177.103 175.800 -0.036 0.000 1.227 762 F CA -0.789 57.175 58.000 -0.060 0.000 1.210 762 F CB 0.414 39.367 39.000 -0.079 0.000 1.039 762 F HN 0.215 nan 8.300 nan 0.000 0.509 763 G N 1.121 109.970 108.800 0.081 0.000 2.321 763 G HA2 -0.289 3.619 3.960 -0.087 0.000 0.287 763 G HA3 -0.289 3.619 3.960 -0.087 0.000 0.287 763 G C 0.111 175.066 174.900 0.092 0.000 1.018 763 G CA 0.315 45.454 45.100 0.064 0.000 0.855 763 G HN 0.225 nan 8.290 nan 0.000 0.507 764 V N 0.875 120.864 119.914 0.125 0.000 2.508 764 V HA 0.555 4.623 4.120 -0.087 0.000 0.281 764 V C 0.704 176.939 176.094 0.235 0.000 1.041 764 V CA 0.601 62.996 62.300 0.159 0.000 1.016 764 V CB 0.621 32.533 31.823 0.148 0.000 0.984 764 V HN 0.614 nan 8.190 nan 0.000 0.478 765 I N 3.723 124.401 120.570 0.179 0.000 2.894 765 I HA 0.662 4.780 4.170 -0.087 0.000 0.302 765 I C -2.994 173.091 176.117 -0.054 0.000 1.188 765 I CA -2.852 58.511 61.300 0.105 0.000 1.014 765 I CB 2.036 40.057 38.000 0.034 0.000 1.242 765 I HN 0.267 nan 8.210 nan 0.000 0.430 766 P HA 0.157 nan 4.420 nan 0.000 0.268 766 P C 0.150 177.357 177.300 -0.154 0.000 1.205 766 P CA -0.104 62.807 63.100 -0.315 0.000 0.771 766 P CB 0.796 32.199 31.700 -0.495 0.000 0.858 767 S N -0.351 115.288 115.700 -0.101 0.000 2.526 767 S HA 0.135 4.552 4.470 -0.087 0.000 0.220 767 S C 0.617 175.195 174.600 -0.037 0.000 1.017 767 S CA 0.041 58.206 58.200 -0.058 0.000 0.930 767 S CB -0.454 62.720 63.200 -0.043 0.000 0.856 767 S HN 0.550 nan 8.310 nan 0.000 0.497 768 T N -0.097 114.433 114.554 -0.041 0.000 2.930 768 T HA 0.696 4.994 4.350 -0.087 0.000 0.290 768 T C -3.361 171.311 174.700 -0.048 0.000 1.052 768 T CA -2.150 59.935 62.100 -0.025 0.000 1.017 768 T CB 0.697 69.567 68.868 0.003 0.000 1.137 768 T HN -0.166 nan 8.240 nan 0.000 0.511 769 P HA 0.131 nan 4.420 nan 0.000 0.263 769 P C -0.231 177.037 177.300 -0.055 0.000 1.175 769 P CA -0.562 62.515 63.100 -0.038 0.000 0.761 769 P CB 0.131 31.822 31.700 -0.015 0.000 0.794 770 L N 3.072 124.257 121.223 -0.064 0.000 2.593 770 L HA 0.100 4.388 4.340 -0.087 0.000 0.287 770 L C 0.348 177.120 176.870 -0.162 0.000 1.243 770 L CA 0.192 54.975 54.840 -0.094 0.000 0.890 770 L CB -0.526 41.497 42.059 -0.061 0.000 1.134 770 L HN 0.489 nan 8.230 nan 0.000 0.502 771 A N 7.807 130.510 122.820 -0.194 0.000 2.798 771 A HA 0.587 4.855 4.320 -0.087 0.000 0.316 771 A C -0.212 177.145 177.584 -0.379 0.000 1.506 771 A CA -0.221 51.660 52.037 -0.260 0.000 1.162 771 A CB -0.757 18.161 19.000 -0.135 0.000 1.138 771 A HN 0.613 nan 8.150 nan 0.000 0.532 772 I N 2.931 123.181 120.570 -0.533 0.000 2.630 772 I HA 0.174 4.292 4.170 -0.087 0.000 0.279 772 I C -0.186 175.721 176.117 -0.349 0.000 1.235 772 I CA -0.354 60.707 61.300 -0.398 0.000 1.096 772 I CB 1.400 39.197 38.000 -0.339 0.000 1.318 772 I HN 0.705 nan 8.210 nan 0.000 0.457 773 H N 2.295 121.358 119.070 -0.011 0.000 2.604 773 H HA 0.182 4.685 4.556 -0.087 0.000 0.273 773 H C 0.464 175.806 175.328 0.024 0.000 0.971 773 H CA 0.486 56.539 56.048 0.009 0.000 1.249 773 H CB 0.748 30.508 29.762 -0.003 0.000 1.449 773 H HN 0.345 nan 8.280 nan 0.000 0.512 774 T N 3.406 118.036 114.554 0.127 0.000 2.909 774 T HA 0.241 4.538 4.350 -0.087 0.000 0.289 774 T C -2.326 172.431 174.700 0.096 0.000 1.005 774 T CA -1.464 60.696 62.100 0.100 0.000 1.084 774 T CB 1.540 70.457 68.868 0.082 0.000 0.975 774 T HN -0.001 nan 8.240 nan 0.000 0.509 775 P HA 0.069 nan 4.420 nan 0.000 0.264 775 P C -0.710 176.668 177.300 0.129 0.000 1.179 775 P CA -0.404 62.737 63.100 0.069 0.000 0.763 775 P CB 0.275 32.079 31.700 0.174 0.000 0.806 776 L N 4.447 125.771 121.223 0.169 0.000 2.276 776 L HA 0.317 4.605 4.340 -0.087 0.000 0.286 776 L C -0.266 176.713 176.870 0.182 0.000 1.061 776 L CA -0.000 54.955 54.840 0.191 0.000 0.807 776 L CB 0.255 42.485 42.059 0.285 0.000 1.177 776 L HN 0.225 nan 8.230 nan 0.000 0.429 777 M N 6.805 126.492 119.600 0.145 0.000 2.233 777 M HA 0.358 4.786 4.480 -0.087 0.000 0.355 777 M C -2.112 174.254 176.300 0.110 0.000 1.191 777 M CA -2.668 52.711 55.300 0.132 0.000 1.101 777 M CB 0.318 32.974 32.600 0.094 0.000 1.592 777 M HN 0.325 nan 8.290 nan 0.000 0.461 778 P HA -0.143 nan 4.420 nan 0.000 0.252 778 P C 0.081 177.416 177.300 0.057 0.000 1.126 778 P CA 1.120 64.264 63.100 0.074 0.000 0.777 778 P CB 0.011 31.746 31.700 0.058 0.000 0.711 779 N N 0.031 118.762 118.700 0.052 0.000 2.920 779 N HA -0.177 4.510 4.740 -0.087 0.000 0.199 779 N C 0.205 175.736 175.510 0.035 0.000 0.997 779 N CA 0.750 53.822 53.050 0.036 0.000 1.034 779 N CB -1.330 37.173 38.487 0.026 0.000 0.977 779 N HN 0.523 nan 8.380 nan 0.000 0.579 780 Q N 1.423 121.251 119.800 0.047 0.000 2.247 780 Q HA 0.217 4.505 4.340 -0.087 0.000 0.288 780 Q C -0.107 175.919 176.000 0.044 0.000 1.079 780 Q CA 0.728 56.556 55.803 0.043 0.000 0.932 780 Q CB 0.495 29.266 28.738 0.055 0.000 1.133 780 Q HN 0.240 nan 8.270 nan 0.000 0.377 781 S N 4.109 119.824 115.700 0.026 0.000 2.454 781 S HA 0.717 5.135 4.470 -0.087 0.000 0.306 781 S C -0.756 173.851 174.600 0.012 0.000 1.100 781 S CA -0.830 57.385 58.200 0.025 0.000 1.087 781 S CB 0.413 63.615 63.200 0.004 0.000 1.019 781 S HN 0.538 nan 8.310 nan 0.000 0.480 782 I N 1.009 121.590 120.570 0.018 0.000 2.769 782 I HA 0.634 4.751 4.170 -0.087 0.000 0.298 782 I C -1.268 174.834 176.117 -0.025 0.000 1.128 782 I CA -0.927 60.358 61.300 -0.024 0.000 1.031 782 I CB 2.165 40.126 38.000 -0.065 0.000 1.235 782 I HN 0.309 nan 8.210 nan 0.000 0.423 783 D N 5.263 125.630 120.400 -0.054 0.000 2.277 783 D HA 0.390 4.978 4.640 -0.087 0.000 0.249 783 D C -0.117 176.114 176.300 -0.116 0.000 1.134 783 D CA -0.068 53.896 54.000 -0.060 0.000 0.863 783 D CB 2.521 43.282 40.800 -0.065 0.000 1.143 783 D HN 0.293 nan 8.370 nan 0.000 0.458 784 V N 1.437 121.282 119.914 -0.115 0.000 2.850 784 V HA 0.425 4.493 4.120 -0.087 0.000 0.315 784 V C 0.285 176.340 176.094 -0.065 0.000 1.064 784 V CA -0.545 61.653 62.300 -0.169 0.000 0.979 784 V CB 2.020 33.671 31.823 -0.288 0.000 1.039 784 V HN 0.479 nan 8.190 nan 0.000 0.452 785 S N 2.955 118.621 115.700 -0.057 0.000 2.756 785 S HA 0.518 4.936 4.470 -0.087 0.000 0.303 785 S C -0.915 173.749 174.600 0.107 0.000 1.135 785 S CA -0.311 57.893 58.200 0.007 0.000 1.066 785 S CB 1.182 64.317 63.200 -0.107 0.000 1.008 785 S HN 0.529 nan 8.310 nan 0.000 0.482 786 L N 6.740 128.078 121.223 0.192 0.000 2.264 786 L HA 0.484 4.771 4.340 -0.087 0.000 0.287 786 L C -2.368 174.650 176.870 0.248 0.000 1.039 786 L CA -1.868 53.078 54.840 0.176 0.000 0.829 786 L CB 0.641 42.768 42.059 0.113 0.000 1.211 786 L HN 0.282 nan 8.230 nan 0.000 0.427 787 P HA 0.174 nan 4.420 nan 0.000 0.271 787 P C -1.166 176.064 177.300 -0.118 0.000 1.216 787 P CA 0.086 63.135 63.100 -0.085 0.000 0.776 787 P CB 0.853 32.616 31.700 0.105 0.000 0.881 788 L N 2.281 123.380 121.223 -0.207 0.000 2.350 788 L HA 0.575 4.863 4.340 -0.087 0.000 0.260 788 L C 0.448 177.253 176.870 -0.108 0.000 1.015 788 L CA -0.860 53.933 54.840 -0.077 0.000 0.821 788 L CB 2.024 44.128 42.059 0.075 0.000 1.370 788 L HN 0.426 nan 8.230 nan 0.000 0.416 789 N N -2.360 116.307 118.700 -0.054 0.000 3.102 789 N HA 0.536 5.224 4.740 -0.087 0.000 0.299 789 N C -0.342 175.164 175.510 -0.008 0.000 1.482 789 N CA -0.399 52.614 53.050 -0.062 0.000 0.785 789 N CB 1.482 39.929 38.487 -0.067 0.000 1.680 789 N HN 0.533 nan 8.380 nan 0.000 0.594 790 T N -2.567 111.982 114.554 -0.008 0.000 3.266 790 T HA 0.294 4.592 4.350 -0.087 0.000 0.278 790 T C 0.420 175.133 174.700 0.021 0.000 1.010 790 T CA -0.407 61.709 62.100 0.027 0.000 0.909 790 T CB -0.834 68.057 68.868 0.039 0.000 1.122 790 T HN 0.405 nan 8.240 nan 0.000 0.536 791 L N 1.216 122.442 121.223 0.005 0.000 2.645 791 L HA 0.390 4.678 4.340 -0.087 0.000 0.234 791 L C 1.627 178.503 176.870 0.010 0.000 1.165 791 L CA -0.562 54.281 54.840 0.005 0.000 0.944 791 L CB -0.515 41.541 42.059 -0.005 0.000 1.149 791 L HN 0.479 nan 8.230 nan 0.000 0.446 792 G N 0.642 109.455 108.800 0.021 0.000 2.588 792 G HA2 0.345 4.253 3.960 -0.087 0.000 0.278 792 G HA3 0.345 4.253 3.960 -0.087 0.000 0.278 792 G C -2.327 172.586 174.900 0.021 0.000 1.307 792 G CA -0.686 44.429 45.100 0.024 0.000 1.016 792 G HN -0.052 nan 8.290 nan 0.000 0.503 793 P HA 0.422 nan 4.420 nan 0.000 0.276 793 P C -0.850 176.453 177.300 0.004 0.000 1.261 793 P CA -0.375 62.730 63.100 0.009 0.000 0.800 793 P CB 1.408 33.113 31.700 0.008 0.000 1.066 794 V N 0.331 120.237 119.914 -0.013 0.000 2.760 794 V HA 0.637 4.704 4.120 -0.087 0.000 0.309 794 V C -0.165 175.902 176.094 -0.045 0.000 1.077 794 V CA -0.466 61.811 62.300 -0.037 0.000 0.910 794 V CB 1.804 33.594 31.823 -0.055 0.000 1.008 794 V HN 0.484 nan 8.190 nan 0.000 0.424 795 M N 2.338 121.901 119.600 -0.062 0.000 2.365 795 M HA 0.426 4.853 4.480 -0.087 0.000 0.287 795 M C -0.763 175.484 176.300 -0.090 0.000 1.154 795 M CA -0.898 54.365 55.300 -0.063 0.000 0.941 795 M CB 2.317 34.893 32.600 -0.039 0.000 1.704 795 M HN 0.719 nan 8.290 nan 0.000 0.479 796 K N 1.935 122.281 120.400 -0.090 0.000 2.402 796 K HA 0.168 4.435 4.320 -0.087 0.000 0.279 796 K C -0.373 176.177 176.600 -0.083 0.000 1.082 796 K CA 0.248 56.470 56.287 -0.108 0.000 1.080 796 K CB 0.382 32.833 32.500 -0.082 0.000 0.899 796 K HN 0.548 nan 8.250 nan 0.000 0.469 797 M N 3.325 122.865 119.600 -0.100 0.000 2.359 797 M HA 0.202 4.630 4.480 -0.087 0.000 0.322 797 M C -0.869 175.405 176.300 -0.044 0.000 1.166 797 M CA -0.086 55.175 55.300 -0.065 0.000 1.067 797 M CB 1.349 33.907 32.600 -0.070 0.000 1.523 797 M HN 0.471 nan 8.290 nan 0.000 0.467 798 E N 2.970 123.164 120.200 -0.009 0.000 2.260 798 E HA 0.562 4.860 4.350 -0.087 0.000 0.266 798 E C -2.643 173.982 176.600 0.043 0.000 0.887 798 E CA -1.733 54.685 56.400 0.029 0.000 0.777 798 E CB 0.998 30.719 29.700 0.036 0.000 1.205 798 E HN 0.412 nan 8.360 nan 0.000 0.414 799 P HA 0.004 nan 4.420 nan 0.000 0.269 799 P C 0.541 177.869 177.300 0.046 0.000 1.211 799 P CA -0.396 62.788 63.100 0.138 0.000 0.781 799 P CB 0.529 32.347 31.700 0.195 0.000 0.877 800 L N 1.914 123.131 121.223 -0.010 0.000 2.127 800 L HA -0.148 4.139 4.340 -0.087 0.000 0.211 800 L C 1.151 177.896 176.870 -0.208 0.000 1.089 800 L CA 1.879 56.589 54.840 -0.218 0.000 0.757 800 L CB -0.751 41.042 42.059 -0.444 0.000 0.899 800 L HN 0.446 nan 8.230 nan 0.000 0.434 801 N N -1.192 117.393 118.700 -0.191 0.000 2.321 801 N HA 0.040 4.728 4.740 -0.087 0.000 0.242 801 N C -0.218 175.243 175.510 -0.080 0.000 1.141 801 N CA -0.190 52.800 53.050 -0.100 0.000 0.864 801 N CB -0.752 37.646 38.487 -0.148 0.000 1.100 801 N HN 0.233 nan 8.380 nan 0.000 0.510 802 N N 0.690 119.355 118.700 -0.058 0.000 2.479 802 N HA 0.290 4.978 4.740 -0.087 0.000 0.285 802 N C -1.424 174.026 175.510 -0.100 0.000 1.075 802 N CA -0.500 52.516 53.050 -0.057 0.000 0.967 802 N CB 0.903 39.379 38.487 -0.020 0.000 1.137 802 N HN 0.165 nan 8.380 nan 0.000 0.472 803 L N 2.772 123.914 121.223 -0.136 0.000 2.316 803 L HA 0.393 4.681 4.340 -0.087 0.000 0.280 803 L C -0.265 176.510 176.870 -0.159 0.000 1.006 803 L CA -0.354 54.364 54.840 -0.203 0.000 0.836 803 L CB 1.178 43.032 42.059 -0.343 0.000 1.221 803 L HN 0.542 nan 8.230 nan 0.000 0.418 804 Q N 2.539 122.265 119.800 -0.123 0.000 2.286 804 Q HA 0.629 4.917 4.340 -0.087 0.000 0.257 804 Q C -1.254 174.628 176.000 -0.198 0.000 0.941 804 Q CA -0.198 55.548 55.803 -0.095 0.000 0.912 804 Q CB 1.459 30.179 28.738 -0.030 0.000 1.192 804 Q HN 0.507 nan 8.270 nan 0.000 0.410 805 V N 1.573 121.282 119.914 -0.341 0.000 2.623 805 V HA 0.597 4.665 4.120 -0.087 0.000 0.304 805 V C -0.770 174.846 176.094 -0.797 0.000 1.054 805 V CA -1.079 60.904 62.300 -0.528 0.000 0.882 805 V CB 1.676 33.099 31.823 -0.667 0.000 1.002 805 V HN 0.813 nan 8.190 nan 0.000 0.424 806 A N 4.460 126.927 122.820 -0.588 0.000 2.269 806 A HA 0.785 5.052 4.320 -0.087 0.000 0.302 806 A C -0.409 176.966 177.584 -0.350 0.000 1.266 806 A CA -0.367 51.223 52.037 -0.744 0.000 0.894 806 A CB 0.719 19.241 19.000 -0.796 0.000 1.147 806 A HN 0.753 nan 8.150 nan 0.000 0.537 807 V N 3.662 123.428 119.914 -0.247 0.000 2.547 807 V HA 0.559 4.627 4.120 -0.087 0.000 0.299 807 V C 0.248 176.395 176.094 0.087 0.000 1.040 807 V CA -0.611 61.743 62.300 0.090 0.000 0.913 807 V CB 1.729 33.756 31.823 0.340 0.000 0.992 807 V HN 0.970 nan 8.190 nan 0.000 0.449 808 K N 3.636 124.124 120.400 0.146 0.000 2.443 808 K HA 0.648 4.915 4.320 -0.087 0.000 0.251 808 K C -1.222 175.408 176.600 0.050 0.000 0.972 808 K CA -0.559 55.742 56.287 0.023 0.000 0.833 808 K CB 2.596 35.071 32.500 -0.043 0.000 1.317 808 K HN 0.900 nan 8.250 nan 0.000 0.441 809 N N -0.063 118.556 118.700 -0.135 0.000 3.522 809 N HA 0.092 4.780 4.740 -0.087 0.000 0.328 809 N C 0.213 175.562 175.510 -0.269 0.000 1.623 809 N CA -0.483 52.325 53.050 -0.404 0.000 0.812 809 N CB -0.275 37.741 38.487 -0.786 0.000 2.008 809 N HN 0.650 nan 8.380 nan 0.000 0.601 810 N N 0.064 118.588 118.700 -0.293 0.000 2.309 810 N HA -0.080 4.608 4.740 -0.087 0.000 0.182 810 N C 1.234 176.688 175.510 -0.094 0.000 1.018 810 N CA 1.141 54.093 53.050 -0.163 0.000 0.876 810 N CB -0.183 38.216 38.487 -0.147 0.000 0.972 810 N HN 0.603 nan 8.380 nan 0.000 0.434 811 I N -0.584 119.951 120.570 -0.057 0.000 2.188 811 I HA -0.034 4.084 4.170 -0.087 0.000 0.237 811 I C 0.837 176.941 176.117 -0.022 0.000 1.073 811 I CA 1.162 62.479 61.300 0.029 0.000 1.359 811 I CB -0.225 37.859 38.000 0.139 0.000 1.083 811 I HN 0.102 nan 8.210 nan 0.000 0.412 812 D N -1.497 118.819 120.400 -0.141 0.000 3.650 812 D HA 0.384 4.972 4.640 -0.087 0.000 0.341 812 D C -1.438 174.403 176.300 -0.766 0.000 1.479 812 D CA -0.144 53.615 54.000 -0.401 0.000 0.963 812 D CB 1.829 42.403 40.800 -0.376 0.000 1.449 812 D HN -0.221 nan 8.370 nan 0.000 0.601 813 V N 1.009 120.358 119.914 -0.942 0.000 2.656 813 V HA 0.640 4.707 4.120 -0.087 0.000 0.307 813 V C -1.050 174.606 176.094 -0.731 0.000 1.051 813 V CA -0.671 61.256 62.300 -0.621 0.000 0.893 813 V CB 1.630 33.381 31.823 -0.121 0.000 0.999 813 V HN 0.337 nan 8.190 nan 0.000 0.426 814 F N 2.989 123.028 119.950 0.148 0.000 2.507 814 F HA 0.640 5.115 4.527 -0.087 0.000 0.328 814 F C -0.440 175.433 175.800 0.121 0.000 1.136 814 F CA -0.914 57.211 58.000 0.208 0.000 0.930 814 F CB 1.303 40.414 39.000 0.184 0.000 1.166 814 F HN 0.352 nan 8.300 nan 0.000 0.436 815 Y N 3.645 124.001 120.300 0.092 0.000 2.361 815 Y HA 0.656 5.153 4.550 -0.087 0.000 0.332 815 Y C -0.279 175.649 175.900 0.047 0.000 1.101 815 Y CA -1.122 56.928 58.100 -0.084 0.000 1.137 815 Y CB 1.611 40.035 38.460 -0.061 0.000 1.207 815 Y HN 0.506 nan 8.280 nan 0.000 0.463 816 F N -1.284 118.772 119.950 0.177 0.000 2.686 816 F HA 0.795 5.269 4.527 -0.087 0.000 0.311 816 F C -1.382 174.423 175.800 0.008 0.000 1.128 816 F CA -1.893 56.167 58.000 0.099 0.000 0.946 816 F CB 1.276 40.335 39.000 0.098 0.000 1.336 816 F HN 0.208 nan 8.300 nan 0.000 0.457 817 S N 0.539 116.505 115.700 0.444 0.000 2.536 817 S HA 0.787 5.205 4.470 -0.087 0.000 0.287 817 S C -1.154 173.455 174.600 0.016 0.000 1.101 817 S CA -0.511 57.828 58.200 0.231 0.000 0.950 817 S CB 1.482 64.751 63.200 0.115 0.000 1.056 817 S HN 1.235 nan 8.310 nan 0.000 0.481 818 C N 2.150 121.350 119.300 -0.166 0.000 2.797 818 C HA 0.806 5.213 4.460 -0.087 0.000 0.306 818 C C -1.100 173.816 174.990 -0.124 0.000 1.207 818 C CA -1.157 57.654 59.018 -0.345 0.000 1.507 818 C CB -0.502 26.470 27.740 -1.281 0.000 2.028 818 C HN 0.786 nan 8.230 nan 0.000 0.475 819 L N 2.861 124.097 121.223 0.022 0.000 2.275 819 L HA 0.511 4.799 4.340 -0.087 0.000 0.288 819 L C -0.026 176.772 176.870 -0.119 0.000 1.046 819 L CA -0.550 54.281 54.840 -0.015 0.000 0.805 819 L CB 1.097 43.190 42.059 0.056 0.000 1.193 819 L HN 0.632 nan 8.230 nan 0.000 0.426 820 I N 4.129 124.477 120.570 -0.369 0.000 2.517 820 I HA 0.150 4.268 4.170 -0.087 0.000 0.285 820 I C -2.088 173.793 176.117 -0.393 0.000 1.106 820 I CA -1.596 59.248 61.300 -0.761 0.000 1.402 820 I CB -0.105 37.485 38.000 -0.683 0.000 1.399 820 I HN 0.325 nan 8.210 nan 0.000 0.535 821 P HA 0.160 nan 4.420 nan 0.000 0.282 821 P C 0.718 177.833 177.300 -0.309 0.000 1.262 821 P CA -0.334 62.665 63.100 -0.168 0.000 0.773 821 P CB 0.842 32.525 31.700 -0.029 0.000 0.879 822 L N 2.549 123.590 121.223 -0.303 0.000 2.265 822 L HA -0.178 4.110 4.340 -0.087 0.000 0.215 822 L C 2.246 178.599 176.870 -0.860 0.000 1.117 822 L CA 1.284 55.846 54.840 -0.464 0.000 0.782 822 L CB -0.774 41.140 42.059 -0.241 0.000 0.914 822 L HN 0.566 nan 8.230 nan 0.000 0.441 823 N N 1.303 119.466 118.700 -0.894 0.000 2.149 823 N HA -0.180 4.508 4.740 -0.087 0.000 0.188 823 N C 1.599 176.420 175.510 -1.147 0.000 1.019 823 N CA 1.988 54.141 53.050 -1.496 0.000 0.857 823 N CB -0.655 37.446 38.487 -0.644 0.000 0.997 823 N HN 0.370 nan 8.380 nan 0.000 0.426 824 V N -1.279 118.284 119.914 -0.584 0.000 3.383 824 V HA 0.061 4.129 4.120 -0.087 0.000 0.272 824 V C 1.733 177.649 176.094 -0.297 0.000 1.181 824 V CA 0.751 62.864 62.300 -0.312 0.000 1.171 824 V CB -0.824 30.987 31.823 -0.019 0.000 0.800 824 V HN 0.230 nan 8.190 nan 0.000 0.515 825 L N -1.082 119.850 121.223 -0.485 0.000 2.667 825 L HA 0.381 4.669 4.340 -0.087 0.000 0.232 825 L C 0.271 177.097 176.870 -0.074 0.000 1.138 825 L CA -0.172 54.484 54.840 -0.305 0.000 0.921 825 L CB -0.237 41.530 42.059 -0.487 0.000 1.180 825 L HN 0.221 nan 8.230 nan 0.000 0.487 826 F N 1.984 121.715 119.950 -0.366 0.000 2.444 826 F HA 0.179 4.660 4.527 -0.078 0.000 0.360 826 F C 0.969 176.618 175.800 -0.251 0.000 1.106 826 F CA -1.394 56.437 58.000 -0.283 0.000 1.170 826 F CB 0.157 38.994 39.000 -0.272 0.000 1.113 826 F HN -0.238 nan 8.300 nan 0.000 0.521 827 V N 2.180 122.144 119.914 0.084 0.000 3.566 827 V HA 0.118 4.185 4.120 -0.087 0.000 0.301 827 V C 1.079 177.292 176.094 0.199 0.000 1.105 827 V CA -0.326 62.051 62.300 0.128 0.000 1.142 827 V CB 0.526 32.374 31.823 0.043 0.000 1.107 827 V HN 0.779 nan 8.190 nan 0.000 0.481 828 E N -0.274 120.065 120.200 0.232 0.000 2.122 828 E HA -0.028 4.270 4.350 -0.087 0.000 0.190 828 E C 0.613 177.344 176.600 0.219 0.000 0.977 828 E CA 0.961 57.523 56.400 0.271 0.000 0.820 828 E CB -0.039 29.806 29.700 0.242 0.000 0.770 828 E HN 0.792 nan 8.360 nan 0.000 0.462 829 D N 1.333 121.806 120.400 0.123 0.000 2.977 829 D HA 0.034 4.622 4.640 -0.087 0.000 0.241 829 D C 0.655 177.018 176.300 0.105 0.000 1.206 829 D CA 0.145 54.191 54.000 0.077 0.000 0.902 829 D CB 0.142 40.980 40.800 0.064 0.000 1.131 829 D HN 0.149 nan 8.370 nan 0.000 0.447 830 G N 0.776 109.686 108.800 0.183 0.000 3.523 830 G HA2 -0.039 3.869 3.960 -0.087 0.000 0.270 830 G HA3 -0.039 3.869 3.960 -0.087 0.000 0.270 830 G C 0.596 175.766 174.900 0.449 0.000 1.134 830 G CA -0.301 44.981 45.100 0.304 0.000 0.825 830 G HN 0.060 nan 8.290 nan 0.000 0.534 831 K N 0.877 121.286 120.400 0.015 0.000 2.263 831 K HA 0.479 4.746 4.320 -0.087 0.000 0.272 831 K C 0.053 176.658 176.600 0.009 0.000 1.033 831 K CA -0.750 55.471 56.287 -0.110 0.000 0.884 831 K CB 0.731 32.843 32.500 -0.645 0.000 1.107 831 K HN 0.026 nan 8.250 nan 0.000 0.460 832 M N 3.438 123.045 119.600 0.012 0.000 2.219 832 M HA 0.043 4.470 4.480 -0.087 0.000 0.353 832 M C -0.142 176.116 176.300 -0.069 0.000 1.304 832 M CA 0.192 55.420 55.300 -0.120 0.000 1.115 832 M CB 0.607 33.122 32.600 -0.141 0.000 1.664 832 M HN 0.625 nan 8.290 nan 0.000 0.459 833 E N 2.353 122.514 120.200 -0.066 0.000 2.529 833 E HA -0.118 4.180 4.350 -0.087 0.000 0.259 833 E C 0.800 177.385 176.600 -0.025 0.000 0.966 833 E CA 0.355 56.730 56.400 -0.042 0.000 0.937 833 E CB 0.647 30.328 29.700 -0.031 0.000 0.923 833 E HN 0.560 nan 8.360 nan 0.000 0.468 834 R N 2.349 122.834 120.500 -0.025 0.000 2.096 834 R HA -0.302 3.985 4.340 -0.087 0.000 0.240 834 R C 2.167 178.481 176.300 0.024 0.000 1.139 834 R CA 2.453 58.546 56.100 -0.012 0.000 0.952 834 R CB -0.027 30.248 30.300 -0.041 0.000 0.854 834 R HN 0.643 nan 8.270 nan 0.000 0.436 835 Q N -0.715 119.086 119.800 0.001 0.000 2.152 835 Q HA -0.150 4.138 4.340 -0.087 0.000 0.206 835 Q C 1.852 177.856 176.000 0.007 0.000 0.985 835 Q CA 1.900 57.703 55.803 0.000 0.000 0.863 835 Q CB -0.312 28.419 28.738 -0.011 0.000 0.904 835 Q HN 0.193 nan 8.270 nan 0.000 0.422 836 V N -0.099 119.813 119.914 -0.004 0.000 2.871 836 V HA -0.114 3.953 4.120 -0.087 0.000 0.256 836 V C 1.752 177.826 176.094 -0.034 0.000 1.082 836 V CA 1.212 63.483 62.300 -0.049 0.000 1.105 836 V CB -0.609 31.154 31.823 -0.100 0.000 0.713 836 V HN 0.328 nan 8.190 nan 0.000 0.473 837 F N -0.296 119.587 119.950 -0.113 0.000 2.293 837 F HA 0.001 4.506 4.527 -0.037 0.000 0.297 837 F C 1.998 177.812 175.800 0.023 0.000 1.089 837 F CA 1.166 59.128 58.000 -0.063 0.000 1.377 837 F CB 0.140 39.115 39.000 -0.042 0.000 1.051 837 F HN -0.009 nan 8.300 nan 0.000 0.511 838 L N 0.416 121.713 121.223 0.122 0.000 2.007 838 L HA -0.022 4.266 4.340 -0.087 0.000 0.205 838 L C 2.839 179.724 176.870 0.026 0.000 1.073 838 L CA 1.889 56.764 54.840 0.059 0.000 0.744 838 L CB -2.053 40.023 42.059 0.029 0.000 0.898 838 L HN 0.226 nan 8.230 nan 0.000 0.435 839 A N -0.782 122.038 122.820 0.001 0.000 1.884 839 A HA -0.302 3.966 4.320 -0.087 0.000 0.219 839 A C 2.361 179.923 177.584 -0.037 0.000 1.197 839 A CA 2.769 54.797 52.037 -0.014 0.000 0.637 839 A CB -1.164 17.822 19.000 -0.025 0.000 0.827 839 A HN 0.454 nan 8.150 nan 0.000 0.450 840 T N -1.563 112.941 114.554 -0.084 0.000 2.720 840 T HA -0.196 4.101 4.350 -0.087 0.000 0.268 840 T C 1.556 176.174 174.700 -0.137 0.000 1.037 840 T CA 1.345 63.364 62.100 -0.135 0.000 1.144 840 T CB -0.324 68.409 68.868 -0.224 0.000 0.864 840 T HN 0.692 nan 8.240 nan 0.000 0.444 841 W N 1.939 123.051 121.300 -0.313 0.000 2.363 841 W HA -0.072 4.539 4.660 -0.082 0.000 0.296 841 W C 1.661 178.090 176.519 -0.150 0.000 1.212 841 W CA 1.133 58.300 57.345 -0.297 0.000 1.260 841 W CB -0.150 29.093 29.460 -0.361 0.000 1.131 841 W HN 0.272 nan 8.180 nan 0.000 0.530 842 K N -0.084 120.371 120.400 0.091 0.000 2.211 842 K HA -0.078 4.190 4.320 -0.087 0.000 0.201 842 K C 1.542 178.123 176.600 -0.032 0.000 1.052 842 K CA 1.170 57.501 56.287 0.074 0.000 0.973 842 K CB -0.443 32.114 32.500 0.095 0.000 0.766 842 K HN -0.101 nan 8.250 nan 0.000 0.466 843 D N 1.154 121.523 120.400 -0.052 0.000 2.182 843 D HA -0.168 4.420 4.640 -0.087 0.000 0.193 843 D C 0.066 176.307 176.300 -0.098 0.000 0.999 843 D CA 1.092 55.052 54.000 -0.068 0.000 0.850 843 D CB 0.003 40.762 40.800 -0.068 0.000 0.994 843 D HN -0.000 nan 8.370 nan 0.000 0.450 844 I N 2.512 122.993 120.570 -0.148 0.000 2.943 844 I HA -0.048 4.069 4.170 -0.087 0.000 0.296 844 I C -1.945 174.063 176.117 -0.182 0.000 1.220 844 I CA -0.880 60.317 61.300 -0.172 0.000 1.409 844 I CB 0.129 37.984 38.000 -0.241 0.000 1.374 844 I HN 0.156 nan 8.210 nan 0.000 0.545 845 P HA 0.122 nan 4.420 nan 0.000 0.276 845 P C -0.258 176.972 177.300 -0.117 0.000 1.235 845 P CA -0.306 62.735 63.100 -0.099 0.000 0.772 845 P CB 0.664 32.325 31.700 -0.064 0.000 0.871 846 N N 2.655 121.292 118.700 -0.105 0.000 2.133 846 N HA -0.239 4.449 4.740 -0.087 0.000 0.193 846 N C 1.334 176.799 175.510 -0.074 0.000 1.012 846 N CA 1.442 54.435 53.050 -0.094 0.000 0.871 846 N CB -0.767 37.695 38.487 -0.041 0.000 1.011 846 N HN 0.568 nan 8.380 nan 0.000 0.435 847 E N -0.168 119.998 120.200 -0.057 0.000 2.271 847 E HA -0.265 4.033 4.350 -0.087 0.000 0.209 847 E C 0.733 177.299 176.600 -0.057 0.000 1.046 847 E CA 1.367 57.737 56.400 -0.050 0.000 0.840 847 E CB -0.409 29.266 29.700 -0.042 0.000 0.738 847 E HN 0.493 nan 8.360 nan 0.000 0.470 848 N N 0.264 118.918 118.700 -0.077 0.000 2.270 848 N HA -0.004 4.684 4.740 -0.087 0.000 0.198 848 N C -0.492 174.962 175.510 -0.094 0.000 1.117 848 N CA 0.054 53.058 53.050 -0.078 0.000 0.845 848 N CB 0.539 38.971 38.487 -0.092 0.000 0.980 848 N HN 0.085 nan 8.380 nan 0.000 0.486 849 E N 0.845 120.983 120.200 -0.103 0.000 2.134 849 E HA 0.230 4.528 4.350 -0.087 0.000 0.278 849 E C -0.842 175.723 176.600 -0.059 0.000 0.959 849 E CA -0.413 55.925 56.400 -0.102 0.000 0.783 849 E CB 0.724 30.350 29.700 -0.122 0.000 1.095 849 E HN 0.167 nan 8.360 nan 0.000 0.399 850 L N 3.157 124.372 121.223 -0.013 0.000 2.344 850 L HA 0.443 4.731 4.340 -0.087 0.000 0.272 850 L C 0.110 176.926 176.870 -0.090 0.000 1.035 850 L CA -0.713 54.080 54.840 -0.078 0.000 0.807 850 L CB 1.574 43.646 42.059 0.021 0.000 1.237 850 L HN 0.483 nan 8.230 nan 0.000 0.442 851 Q N 1.334 120.894 119.800 -0.400 0.000 2.323 851 Q HA 0.557 4.844 4.340 -0.087 0.000 0.271 851 Q C -1.748 173.883 176.000 -0.614 0.000 1.048 851 Q CA -0.539 55.105 55.803 -0.265 0.000 0.792 851 Q CB 2.565 31.198 28.738 -0.175 0.000 1.280 851 Q HN 0.329 nan 8.270 nan 0.000 0.441 852 F N 0.387 120.217 119.950 -0.200 0.000 2.611 852 F HA 0.422 4.896 4.527 -0.088 0.000 0.324 852 F C 0.029 175.675 175.800 -0.256 0.000 1.061 852 F CA -0.920 56.856 58.000 -0.374 0.000 0.954 852 F CB 1.507 40.076 39.000 -0.717 0.000 1.301 852 F HN 0.200 nan 8.300 nan 0.000 0.482 853 Q N 2.116 121.853 119.800 -0.106 0.000 2.413 853 Q HA 0.398 4.686 4.340 -0.087 0.000 0.258 853 Q C -0.544 175.504 176.000 0.081 0.000 1.037 853 Q CA -0.142 55.654 55.803 -0.011 0.000 0.764 853 Q CB 1.805 30.518 28.738 -0.042 0.000 1.217 853 Q HN 0.645 nan 8.270 nan 0.000 0.490 854 I N 4.025 124.689 120.570 0.157 0.000 2.501 854 I HA -0.075 4.042 4.170 -0.087 0.000 0.305 854 I C 0.720 176.852 176.117 0.026 0.000 1.197 854 I CA 0.086 61.500 61.300 0.190 0.000 1.793 854 I CB -0.412 37.730 38.000 0.236 0.000 1.521 854 I HN 0.168 nan 8.210 nan 0.000 0.843 855 K N 4.867 125.293 120.400 0.044 0.000 2.513 855 K HA -0.121 4.147 4.320 -0.087 0.000 0.275 855 K C 0.263 176.801 176.600 -0.103 0.000 1.025 855 K CA -0.142 56.135 56.287 -0.017 0.000 1.125 855 K CB 0.113 32.635 32.500 0.037 0.000 0.843 855 K HN 0.348 nan 8.250 nan 0.000 0.486 856 E N 0.433 120.527 120.200 -0.177 0.000 2.359 856 E HA -0.247 4.051 4.350 -0.087 0.000 0.157 856 E C -1.441 174.920 176.600 -0.397 0.000 1.718 856 E CA 0.652 56.889 56.400 -0.271 0.000 0.620 856 E CB -0.852 28.808 29.700 -0.068 0.000 1.057 856 E HN 0.659 nan 8.360 nan 0.000 0.322 857 C N 3.411 122.258 119.300 -0.756 0.000 2.797 857 C HA 0.598 5.006 4.460 -0.087 0.000 0.306 857 C C 0.323 174.585 174.990 -1.213 0.000 1.207 857 C CA -0.527 58.029 59.018 -0.769 0.000 1.507 857 C CB 1.458 28.881 27.740 -0.530 0.000 2.028 857 C HN 0.766 nan 8.230 nan 0.000 0.475 858 H N 2.626 121.500 119.070 -0.328 0.000 3.680 858 H HA 0.254 4.758 4.556 -0.087 0.000 0.260 858 H C -0.201 175.171 175.328 0.074 0.000 1.183 858 H CA 0.106 56.082 56.048 -0.119 0.000 1.159 858 H CB 0.301 30.021 29.762 -0.070 0.000 1.567 858 H HN 0.439 nan 8.280 nan 0.000 0.648 859 L N 2.216 123.556 121.223 0.194 0.000 2.380 859 L HA 0.058 4.346 4.340 -0.087 0.000 0.273 859 L C 0.816 177.827 176.870 0.234 0.000 1.138 859 L CA -0.287 54.666 54.840 0.190 0.000 0.832 859 L CB 0.392 42.535 42.059 0.141 0.000 1.124 859 L HN 0.025 nan 8.230 nan 0.000 0.454 860 N N 1.629 120.420 118.700 0.151 0.000 2.237 860 N HA -0.115 4.573 4.740 -0.087 0.000 0.245 860 N C 1.014 176.562 175.510 0.062 0.000 1.239 860 N CA 0.754 53.866 53.050 0.104 0.000 0.842 860 N CB 0.760 39.288 38.487 0.068 0.000 1.089 860 N HN 0.790 nan 8.380 nan 0.000 0.454 861 A N 3.055 125.887 122.820 0.019 0.000 1.916 861 A HA -0.316 3.952 4.320 -0.087 0.000 0.224 861 A C 1.677 179.264 177.584 0.006 0.000 1.366 861 A CA 2.627 54.657 52.037 -0.013 0.000 0.692 861 A CB -0.917 18.076 19.000 -0.012 0.000 0.841 861 A HN 0.812 nan 8.150 nan 0.000 0.480 862 D N -1.856 118.556 120.400 0.019 0.000 2.183 862 D HA -0.005 4.583 4.640 -0.087 0.000 0.203 862 D C 2.123 178.438 176.300 0.026 0.000 0.969 862 D CA 1.583 55.595 54.000 0.020 0.000 0.842 862 D CB -0.156 40.657 40.800 0.022 0.000 0.957 862 D HN 0.567 nan 8.370 nan 0.000 0.484 863 T N -0.798 113.779 114.554 0.039 0.000 2.937 863 T HA -0.025 4.273 4.350 -0.087 0.000 0.260 863 T C 2.173 176.897 174.700 0.040 0.000 1.051 863 T CA 0.225 62.350 62.100 0.042 0.000 1.141 863 T CB -0.276 68.626 68.868 0.057 0.000 0.879 863 T HN -0.061 nan 8.240 nan 0.000 0.459 864 V N 1.842 121.788 119.914 0.052 0.000 2.220 864 V HA -0.221 3.847 4.120 -0.087 0.000 0.246 864 V C 2.791 178.889 176.094 0.006 0.000 1.049 864 V CA 2.057 64.385 62.300 0.047 0.000 1.003 864 V CB -0.956 30.903 31.823 0.060 0.000 0.634 864 V HN 0.435 nan 8.190 nan 0.000 0.444 865 S N 0.398 116.099 115.700 0.001 0.000 2.380 865 S HA -0.266 4.151 4.470 -0.087 0.000 0.229 865 S C 2.209 176.794 174.600 -0.025 0.000 1.043 865 S CA 2.055 60.248 58.200 -0.012 0.000 1.038 865 S CB -0.444 62.756 63.200 0.001 0.000 0.872 865 S HN 0.860 nan 8.310 nan 0.000 0.456 866 S N 1.435 117.128 115.700 -0.010 0.000 2.371 866 S HA -0.045 4.373 4.470 -0.087 0.000 0.224 866 S C 1.671 176.257 174.600 -0.025 0.000 1.029 866 S CA 0.785 58.980 58.200 -0.008 0.000 0.978 866 S CB -0.314 62.891 63.200 0.009 0.000 0.833 866 S HN 0.507 nan 8.310 nan 0.000 0.466 867 K N 1.462 121.846 120.400 -0.027 0.000 1.985 867 K HA 0.036 4.303 4.320 -0.087 0.000 0.210 867 K C 2.208 178.753 176.600 -0.092 0.000 1.047 867 K CA 1.602 57.864 56.287 -0.041 0.000 0.932 867 K CB -0.764 31.714 32.500 -0.036 0.000 0.716 867 K HN 0.321 nan 8.250 nan 0.000 0.439 868 L N 1.592 122.729 121.223 -0.142 0.000 2.129 868 L HA -0.234 4.053 4.340 -0.087 0.000 0.212 868 L C 2.739 179.468 176.870 -0.234 0.000 1.087 868 L CA 1.156 55.856 54.840 -0.233 0.000 0.757 868 L CB -0.514 41.360 42.059 -0.308 0.000 0.896 868 L HN 0.266 nan 8.230 nan 0.000 0.434 869 Q N 0.001 119.685 119.800 -0.192 0.000 2.135 869 Q HA -0.198 4.089 4.340 -0.087 0.000 0.204 869 Q C 1.935 177.830 176.000 -0.176 0.000 0.981 869 Q CA 1.453 57.122 55.803 -0.224 0.000 0.856 869 Q CB -0.253 28.442 28.738 -0.072 0.000 0.902 869 Q HN 0.624 nan 8.270 nan 0.000 0.425 870 N N 0.518 119.169 118.700 -0.082 0.000 2.300 870 N HA -0.060 4.627 4.740 -0.087 0.000 0.179 870 N C 0.894 176.399 175.510 -0.008 0.000 1.016 870 N CA 0.677 53.718 53.050 -0.015 0.000 0.876 870 N CB -0.135 38.362 38.487 0.016 0.000 0.979 870 N HN 0.258 nan 8.380 nan 0.000 0.432 871 N N 1.023 119.696 118.700 -0.044 0.000 2.268 871 N HA 0.065 4.753 4.740 -0.087 0.000 0.204 871 N C -0.628 174.883 175.510 0.002 0.000 1.124 871 N CA -0.006 53.037 53.050 -0.013 0.000 0.838 871 N CB 0.147 38.629 38.487 -0.009 0.000 0.994 871 N HN 0.194 nan 8.380 nan 0.000 0.489 872 N N -0.544 118.041 118.700 -0.192 0.000 2.776 872 N HA -0.139 4.549 4.740 -0.087 0.000 0.249 872 N C -1.265 173.928 175.510 -0.529 0.000 1.111 872 N CA 0.246 53.036 53.050 -0.434 0.000 0.711 872 N CB -1.213 37.232 38.487 -0.070 0.000 1.065 872 N HN -0.040 nan 8.380 nan 0.000 0.556 873 V N 0.989 120.623 119.914 -0.466 0.000 2.350 873 V HA 0.386 4.454 4.120 -0.087 0.000 0.276 873 V C -0.082 175.811 176.094 -0.336 0.000 1.028 873 V CA -0.486 61.601 62.300 -0.355 0.000 0.860 873 V CB 0.228 31.863 31.823 -0.314 0.000 0.990 873 V HN 0.081 nan 8.190 nan 0.000 0.453 874 Y N 1.726 122.021 120.300 -0.009 0.000 2.341 874 Y HA 0.452 4.953 4.550 -0.082 0.000 0.337 874 Y C 1.050 176.933 175.900 -0.028 0.000 1.014 874 Y CA -0.572 57.525 58.100 -0.004 0.000 1.111 874 Y CB 1.738 40.210 38.460 0.020 0.000 1.194 874 Y HN 0.558 nan 8.280 nan 0.000 0.462 875 T N 5.040 119.663 114.554 0.115 0.000 2.761 875 T HA 0.189 4.487 4.350 -0.087 0.000 0.296 875 T C 1.316 176.007 174.700 -0.015 0.000 0.934 875 T CA -0.234 61.883 62.100 0.029 0.000 1.091 875 T CB 0.466 69.342 68.868 0.014 0.000 0.896 875 T HN 0.485 nan 8.240 nan 0.000 0.515 876 I N 1.306 121.802 120.570 -0.123 0.000 2.628 876 I HA 0.305 4.423 4.170 -0.087 0.000 0.255 876 I C 1.245 177.281 176.117 -0.135 0.000 1.119 876 I CA 0.467 61.642 61.300 -0.207 0.000 1.448 876 I CB -0.847 36.826 38.000 -0.545 0.000 1.133 876 I HN 0.603 nan 8.210 nan 0.000 0.438 877 A N 0.989 123.766 122.820 -0.071 0.000 2.606 877 A HA 0.601 4.869 4.320 -0.087 0.000 0.293 877 A C -0.711 176.930 177.584 0.094 0.000 1.082 877 A CA -0.613 51.420 52.037 -0.007 0.000 0.685 877 A CB 2.206 21.162 19.000 -0.074 0.000 1.284 877 A HN 0.089 nan 8.150 nan 0.000 0.408 878 K N 1.892 122.326 120.400 0.056 0.000 2.545 878 K HA 0.552 4.820 4.320 -0.087 0.000 0.252 878 K C -1.313 175.313 176.600 0.045 0.000 0.948 878 K CA -0.599 55.716 56.287 0.047 0.000 0.827 878 K CB 1.068 33.573 32.500 0.008 0.000 1.128 878 K HN 0.731 nan 8.250 nan 0.000 0.429 879 R N 2.322 122.864 120.500 0.070 0.000 2.854 879 R HA 0.372 4.659 4.340 -0.087 0.000 0.271 879 R C -0.949 175.368 176.300 0.028 0.000 0.994 879 R CA -1.064 55.064 56.100 0.047 0.000 0.945 879 R CB 1.587 31.927 30.300 0.067 0.000 1.194 879 R HN 0.703 nan 8.270 nan 0.000 0.476 880 N N -0.060 118.648 118.700 0.013 0.000 2.321 880 N HA 0.553 5.240 4.740 -0.087 0.000 0.299 880 N C -1.659 173.856 175.510 0.007 0.000 1.048 880 N CA -0.430 52.623 53.050 0.006 0.000 0.836 880 N CB 1.594 40.082 38.487 0.002 0.000 1.269 880 N HN 0.222 nan 8.380 nan 0.000 0.486 881 V N 2.086 122.004 119.914 0.007 0.000 2.851 881 V HA 0.318 4.385 4.120 -0.087 0.000 0.307 881 V C -0.642 175.456 176.094 0.006 0.000 1.129 881 V CA -0.886 61.419 62.300 0.007 0.000 0.932 881 V CB 1.914 33.744 31.823 0.011 0.000 1.024 881 V HN 0.763 nan 8.190 nan 0.000 0.426 882 E N 2.899 123.102 120.200 0.006 0.000 2.162 882 E HA -0.312 3.986 4.350 -0.087 0.000 0.209 882 E C 1.378 177.983 176.600 0.008 0.000 1.328 882 E CA 1.355 57.760 56.400 0.007 0.000 0.712 882 E CB -1.505 28.200 29.700 0.008 0.000 1.107 882 E HN 1.722 nan 8.360 nan 0.000 0.347 883 G N -0.513 108.291 108.800 0.007 0.000 2.267 883 G HA2 -0.381 3.527 3.960 -0.087 0.000 0.257 883 G HA3 -0.381 3.527 3.960 -0.087 0.000 0.257 883 G C 0.188 175.091 174.900 0.006 0.000 0.998 883 G CA 0.603 45.709 45.100 0.008 0.000 0.620 883 G HN 0.437 nan 8.290 nan 0.000 0.529 884 Q N 1.678 121.478 119.800 0.001 0.000 2.274 884 Q HA 0.504 4.792 4.340 -0.087 0.000 0.256 884 Q C -0.778 175.207 176.000 -0.025 0.000 0.927 884 Q CA -0.474 55.322 55.803 -0.011 0.000 0.939 884 Q CB 1.319 30.050 28.738 -0.011 0.000 1.201 884 Q HN 0.438 nan 8.270 nan 0.000 0.426 885 D N 3.858 124.231 120.400 -0.045 0.000 2.302 885 D HA 0.234 4.822 4.640 -0.087 0.000 0.248 885 D C -0.021 176.224 176.300 -0.092 0.000 1.094 885 D CA 0.052 54.019 54.000 -0.055 0.000 0.897 885 D CB 1.032 41.793 40.800 -0.065 0.000 1.200 885 D HN 0.504 nan 8.370 nan 0.000 0.429 886 M N 1.086 120.638 119.600 -0.080 0.000 1.980 886 M HA 0.323 4.751 4.480 -0.087 0.000 0.282 886 M C -1.044 175.092 176.300 -0.273 0.000 0.878 886 M CA -0.710 54.482 55.300 -0.180 0.000 0.900 886 M CB 0.931 33.430 32.600 -0.168 0.000 1.577 886 M HN 0.010 nan 8.290 nan 0.000 0.396 887 L N 3.475 124.542 121.223 -0.259 0.000 2.433 887 L HA 0.234 4.522 4.340 -0.087 0.000 0.275 887 L C -0.870 175.785 176.870 -0.359 0.000 1.128 887 L CA -0.007 54.719 54.840 -0.189 0.000 0.875 887 L CB -0.278 41.718 42.059 -0.104 0.000 1.171 887 L HN 0.516 nan 8.230 nan 0.000 0.463 888 Y N 3.301 123.530 120.300 -0.118 0.000 2.383 888 Y HA 0.323 4.821 4.550 -0.087 0.000 0.344 888 Y C 0.316 176.048 175.900 -0.281 0.000 0.986 888 Y CA -0.387 57.602 58.100 -0.185 0.000 1.175 888 Y CB 0.844 39.119 38.460 -0.308 0.000 1.152 888 Y HN 0.528 nan 8.280 nan 0.000 0.511 889 Q N 1.267 121.066 119.800 -0.001 0.000 2.421 889 Q HA 0.790 5.077 4.340 -0.087 0.000 0.280 889 Q C -1.251 174.907 176.000 0.263 0.000 1.085 889 Q CA -1.324 54.505 55.803 0.044 0.000 0.807 889 Q CB 2.493 31.295 28.738 0.106 0.000 1.405 889 Q HN 0.520 nan 8.270 nan 0.000 0.419 890 S N 1.892 117.737 115.700 0.242 0.000 2.541 890 S HA 0.830 5.248 4.470 -0.087 0.000 0.280 890 S C -0.727 174.072 174.600 0.333 0.000 1.112 890 S CA -0.676 57.756 58.200 0.388 0.000 0.925 890 S CB 1.687 65.147 63.200 0.433 0.000 1.067 890 S HN 0.739 nan 8.310 nan 0.000 0.479 891 L N -0.442 120.948 121.223 0.278 0.000 2.397 891 L HA 0.835 5.123 4.340 -0.087 0.000 0.251 891 L C -1.308 175.582 176.870 0.033 0.000 1.064 891 L CA -0.772 54.093 54.840 0.042 0.000 0.859 891 L CB 0.963 42.736 42.059 -0.476 0.000 1.468 891 L HN 1.108 nan 8.230 nan 0.000 0.411 892 K N 0.996 121.271 120.400 -0.208 0.000 2.557 892 K HA 0.604 4.872 4.320 -0.087 0.000 0.257 892 K C -1.833 174.633 176.600 -0.223 0.000 0.933 892 K CA -0.673 55.408 56.287 -0.343 0.000 0.820 892 K CB 2.576 34.567 32.500 -0.848 0.000 1.330 892 K HN 0.801 nan 8.250 nan 0.000 0.432 893 L N 2.718 123.837 121.223 -0.172 0.000 2.418 893 L HA 0.220 4.508 4.340 -0.087 0.000 0.265 893 L C 1.782 178.607 176.870 -0.074 0.000 1.143 893 L CA -0.248 54.559 54.840 -0.054 0.000 0.809 893 L CB 1.439 43.514 42.059 0.026 0.000 1.124 893 L HN 0.957 nan 8.230 nan 0.000 0.456 894 T N -2.921 111.599 114.554 -0.057 0.000 3.051 894 T HA -0.136 4.162 4.350 -0.087 0.000 0.269 894 T C 1.015 175.716 174.700 0.002 0.000 1.127 894 T CA 1.321 63.402 62.100 -0.031 0.000 1.107 894 T CB -0.603 68.246 68.868 -0.032 0.000 0.898 894 T HN 0.823 nan 8.240 nan 0.000 0.517 895 N N 0.069 118.803 118.700 0.056 0.000 2.236 895 N HA 0.362 5.050 4.740 -0.087 0.000 0.196 895 N C 1.470 176.987 175.510 0.012 0.000 1.114 895 N CA 0.141 53.241 53.050 0.083 0.000 0.859 895 N CB 0.423 39.041 38.487 0.217 0.000 0.982 895 N HN 0.482 nan 8.380 nan 0.000 0.493 896 G N 0.900 109.664 108.800 -0.059 0.000 2.229 896 G HA2 -0.151 3.757 3.960 -0.087 0.000 0.189 896 G HA3 -0.151 3.757 3.960 -0.087 0.000 0.189 896 G C -0.075 174.671 174.900 -0.256 0.000 1.000 896 G CA -0.405 44.600 45.100 -0.159 0.000 0.663 896 G HN 0.206 nan 8.290 nan 0.000 0.493 897 I N 0.907 121.397 120.570 -0.133 0.000 2.588 897 I HA 0.349 4.467 4.170 -0.087 0.000 0.283 897 I C 0.623 176.646 176.117 -0.156 0.000 1.119 897 I CA -0.349 60.911 61.300 -0.066 0.000 1.419 897 I CB 0.416 38.451 38.000 0.057 0.000 1.394 897 I HN 0.156 nan 8.210 nan 0.000 0.562 898 W N 6.258 127.587 121.300 0.048 0.000 2.316 898 W HA 0.532 5.155 4.660 -0.062 0.000 0.321 898 W C -0.453 176.089 176.519 0.038 0.000 1.203 898 W CA -0.365 57.007 57.345 0.044 0.000 1.214 898 W CB 0.689 30.179 29.460 0.049 0.000 1.169 898 W HN 0.169 nan 8.180 nan 0.000 0.561 899 I N 3.548 124.308 120.570 0.316 0.000 2.474 899 I HA 0.360 4.478 4.170 -0.087 0.000 0.294 899 I C -0.368 175.932 176.117 0.305 0.000 1.005 899 I CA -0.625 60.810 61.300 0.225 0.000 1.113 899 I CB 1.005 39.078 38.000 0.122 0.000 1.289 899 I HN 0.091 nan 8.210 nan 0.000 0.436 900 L N 5.185 126.566 121.223 0.262 0.000 2.342 900 L HA 0.944 5.232 4.340 -0.087 0.000 0.271 900 L C -0.315 176.835 176.870 0.468 0.000 1.008 900 L CA -0.799 54.293 54.840 0.419 0.000 0.818 900 L CB 1.828 44.017 42.059 0.216 0.000 1.296 900 L HN 0.701 nan 8.230 nan 0.000 0.427 901 A N 1.892 125.094 122.820 0.636 0.000 2.498 901 A HA 0.638 4.905 4.320 -0.087 0.000 0.298 901 A C -1.208 176.631 177.584 0.426 0.000 1.075 901 A CA -0.515 51.800 52.037 0.464 0.000 0.714 901 A CB 2.093 21.277 19.000 0.307 0.000 1.299 901 A HN 0.757 nan 8.150 nan 0.000 0.407 902 E N 1.854 122.191 120.200 0.228 0.000 2.182 902 E HA 0.509 4.807 4.350 -0.087 0.000 0.258 902 E C -1.843 174.657 176.600 -0.167 0.000 0.879 902 E CA -0.553 55.721 56.400 -0.210 0.000 0.754 902 E CB 1.205 30.725 29.700 -0.301 0.000 1.162 902 E HN 0.619 nan 8.360 nan 0.000 0.419 903 L N 4.742 125.839 121.223 -0.209 0.000 2.307 903 L HA 0.454 4.741 4.340 -0.087 0.000 0.282 903 L C -0.660 176.074 176.870 -0.226 0.000 1.051 903 L CA -0.342 54.399 54.840 -0.164 0.000 0.804 903 L CB 1.104 43.110 42.059 -0.089 0.000 1.197 903 L HN 0.594 nan 8.230 nan 0.000 0.431 904 R N 6.468 126.853 120.500 -0.191 0.000 2.393 904 R HA 0.547 4.835 4.340 -0.087 0.000 0.315 904 R C -1.710 174.448 176.300 -0.238 0.000 0.952 904 R CA -0.576 55.412 56.100 -0.186 0.000 0.842 904 R CB 0.897 31.131 30.300 -0.110 0.000 1.163 904 R HN 0.778 nan 8.270 nan 0.000 0.450 905 I N 4.354 124.758 120.570 -0.277 0.000 2.362 905 I HA 0.230 4.348 4.170 -0.087 0.000 0.289 905 I C 0.132 176.199 176.117 -0.083 0.000 0.994 905 I CA -0.781 60.305 61.300 -0.356 0.000 1.158 905 I CB 2.079 39.792 38.000 -0.478 0.000 1.315 905 I HN 0.537 nan 8.210 nan 0.000 0.451 906 Q N 6.810 126.639 119.800 0.049 0.000 2.221 906 Q HA 0.389 4.676 4.340 -0.087 0.000 0.242 906 Q C -2.224 173.829 176.000 0.090 0.000 0.940 906 Q CA -1.730 54.113 55.803 0.066 0.000 0.896 906 Q CB 1.053 29.835 28.738 0.074 0.000 1.226 906 Q HN 0.369 nan 8.270 nan 0.000 0.463 907 P HA 0.032 nan 4.420 nan 0.000 0.276 907 P C 0.373 177.717 177.300 0.073 0.000 1.243 907 P CA 0.666 63.805 63.100 0.065 0.000 0.768 907 P CB 0.956 32.681 31.700 0.042 0.000 0.856 908 G N 4.558 113.410 108.800 0.087 0.000 3.377 908 G HA2 -0.357 3.551 3.960 -0.087 0.000 0.304 908 G HA3 -0.357 3.551 3.960 -0.087 0.000 0.304 908 G C 0.452 175.427 174.900 0.125 0.000 1.366 908 G CA 0.376 45.531 45.100 0.091 0.000 1.020 908 G HN 0.829 nan 8.290 nan 0.000 0.621 909 N N 2.901 121.660 118.700 0.098 0.000 1.433 909 N HA -0.085 4.602 4.740 -0.087 0.000 0.382 909 N C -0.320 175.244 175.510 0.090 0.000 1.205 909 N CA 0.716 53.820 53.050 0.090 0.000 0.766 909 N CB 0.635 39.169 38.487 0.079 0.000 0.975 909 N HN 0.374 nan 8.380 nan 0.000 0.541 910 P HA -0.084 nan 4.420 nan 0.000 0.223 910 P C -0.298 176.828 177.300 -0.290 0.000 1.151 910 P CA 0.956 64.035 63.100 -0.036 0.000 0.787 910 P CB 0.242 31.990 31.700 0.080 0.000 0.788 911 N N -0.420 118.217 118.700 -0.104 0.000 2.447 911 N HA 0.229 4.916 4.740 -0.087 0.000 0.271 911 N C -0.587 175.018 175.510 0.157 0.000 1.226 911 N CA -0.075 52.933 53.050 -0.071 0.000 0.980 911 N CB 0.143 38.627 38.487 -0.005 0.000 1.206 911 N HN -0.086 nan 8.380 nan 0.000 0.558 912 Y N -0.064 120.214 120.300 -0.035 0.000 2.317 912 Y HA 0.231 4.732 4.550 -0.082 0.000 0.325 912 Y C -0.258 175.631 175.900 -0.019 0.000 1.066 912 Y CA -0.881 57.204 58.100 -0.025 0.000 1.203 912 Y CB 0.702 39.154 38.460 -0.015 0.000 1.127 912 Y HN 0.262 nan 8.280 nan 0.000 0.451 913 T N 5.371 119.987 114.554 0.103 0.000 2.769 913 T HA 0.237 4.535 4.350 -0.087 0.000 0.293 913 T C -0.213 174.495 174.700 0.012 0.000 0.931 913 T CA 0.072 62.196 62.100 0.040 0.000 1.139 913 T CB -0.011 68.865 68.868 0.013 0.000 0.881 913 T HN 0.365 nan 8.240 nan 0.000 0.532 914 L N 4.333 125.572 121.223 0.027 0.000 2.282 914 L HA 0.562 4.849 4.340 -0.087 0.000 0.288 914 L C -0.329 176.600 176.870 0.097 0.000 1.033 914 L CA 0.106 54.939 54.840 -0.012 0.000 0.807 914 L CB 1.400 43.395 42.059 -0.107 0.000 1.209 914 L HN 0.506 nan 8.230 nan 0.000 0.423 915 S N 5.897 121.659 115.700 0.104 0.000 2.502 915 S HA 0.743 5.160 4.470 -0.087 0.000 0.304 915 S C -0.787 173.947 174.600 0.224 0.000 1.097 915 S CA -0.571 57.739 58.200 0.183 0.000 1.045 915 S CB 1.321 64.656 63.200 0.226 0.000 1.019 915 S HN 0.517 nan 8.310 nan 0.000 0.481 916 L N 2.699 124.040 121.223 0.198 0.000 2.362 916 L HA 0.600 4.888 4.340 -0.087 0.000 0.275 916 L C -0.217 176.654 176.870 0.002 0.000 0.998 916 L CA -0.585 54.343 54.840 0.146 0.000 0.820 916 L CB 1.742 43.907 42.059 0.176 0.000 1.270 916 L HN 0.416 nan 8.230 nan 0.000 0.415 917 K N 1.863 122.188 120.400 -0.125 0.000 2.316 917 K HA 0.771 5.039 4.320 -0.087 0.000 0.251 917 K C -1.575 174.961 176.600 -0.106 0.000 0.934 917 K CA -0.501 55.620 56.287 -0.276 0.000 0.802 917 K CB 2.310 34.350 32.500 -0.766 0.000 1.171 917 K HN 0.626 nan 8.250 nan 0.000 0.426 918 C N 2.536 121.795 119.300 -0.069 0.000 3.199 918 C HA 0.317 4.725 4.460 -0.087 0.000 0.392 918 C C 1.007 176.009 174.990 0.020 0.000 1.050 918 C CA -0.645 58.388 59.018 0.026 0.000 1.222 918 C CB 1.314 29.098 27.740 0.073 0.000 1.595 918 C HN 1.103 nan 8.230 nan 0.000 0.560 919 R N 2.405 122.937 120.500 0.054 0.000 2.092 919 R HA 0.115 4.403 4.340 -0.087 0.000 0.231 919 R C 0.868 177.190 176.300 0.037 0.000 1.119 919 R CA 1.681 57.806 56.100 0.041 0.000 0.970 919 R CB 0.091 30.432 30.300 0.068 0.000 0.864 919 R HN 0.788 nan 8.270 nan 0.000 0.440 920 A N 0.951 123.804 122.820 0.056 0.000 2.399 920 A HA 0.331 4.599 4.320 -0.087 0.000 0.327 920 A C -2.144 175.488 177.584 0.079 0.000 1.367 920 A CA -1.423 50.646 52.037 0.053 0.000 0.842 920 A CB 0.845 19.872 19.000 0.044 0.000 1.142 920 A HN -0.002 nan 8.150 nan 0.000 0.495 921 P HA -0.106 nan 4.420 nan 0.000 0.242 921 P C 0.749 178.137 177.300 0.147 0.000 1.197 921 P CA 0.644 63.805 63.100 0.102 0.000 0.765 921 P CB 0.277 32.016 31.700 0.065 0.000 0.936 922 E N -0.439 119.850 120.200 0.149 0.000 2.299 922 E HA -0.029 4.269 4.350 -0.087 0.000 0.193 922 E C 1.728 178.527 176.600 0.331 0.000 0.998 922 E CA 0.411 56.931 56.400 0.200 0.000 0.851 922 E CB -0.968 28.820 29.700 0.145 0.000 0.795 922 E HN 0.042 nan 8.360 nan 0.000 0.492 923 V N 1.943 122.020 119.914 0.273 0.000 2.427 923 V HA -0.227 3.841 4.120 -0.087 0.000 0.248 923 V C 2.287 178.603 176.094 0.371 0.000 1.051 923 V CA 1.986 64.482 62.300 0.328 0.000 1.048 923 V CB -0.326 31.637 31.823 0.234 0.000 0.666 923 V HN 0.285 nan 8.190 nan 0.000 0.456 924 S N -0.537 115.323 115.700 0.267 0.000 2.370 924 S HA -0.320 4.098 4.470 -0.087 0.000 0.226 924 S C 1.920 176.550 174.600 0.049 0.000 1.033 924 S CA 1.770 60.080 58.200 0.184 0.000 1.011 924 S CB -0.449 62.902 63.200 0.253 0.000 0.852 924 S HN 0.713 nan 8.310 nan 0.000 0.457 925 Q N -0.132 119.774 119.800 0.177 0.000 2.297 925 Q HA -0.185 4.102 4.340 -0.087 0.000 0.208 925 Q C 1.303 177.243 176.000 -0.101 0.000 0.981 925 Q CA 1.382 57.217 55.803 0.052 0.000 0.876 925 Q CB -0.149 28.619 28.738 0.049 0.000 0.921 925 Q HN 0.726 nan 8.270 nan 0.000 0.446 926 Y N -0.720 119.615 120.300 0.058 0.000 2.397 926 Y HA -0.080 4.417 4.550 -0.089 0.000 0.292 926 Y C 2.130 178.043 175.900 0.022 0.000 1.115 926 Y CA 0.041 58.169 58.100 0.047 0.000 1.208 926 Y CB 0.189 38.697 38.460 0.080 0.000 1.046 926 Y HN 0.111 nan 8.280 nan 0.000 0.552 927 I N -0.545 120.141 120.570 0.192 0.000 2.163 927 I HA -0.313 3.805 4.170 -0.087 0.000 0.240 927 I C 2.255 178.432 176.117 0.100 0.000 1.081 927 I CA 1.319 62.747 61.300 0.213 0.000 1.353 927 I CB -1.591 36.523 38.000 0.190 0.000 1.054 927 I HN 0.239 nan 8.210 nan 0.000 0.407 928 Y N 2.292 122.385 120.300 -0.344 0.000 1.967 928 Y HA -0.392 4.104 4.550 -0.089 0.000 0.260 928 Y C 2.809 178.628 175.900 -0.136 0.000 1.181 928 Y CA 2.456 60.274 58.100 -0.471 0.000 1.097 928 Y CB -1.199 36.652 38.460 -1.015 0.000 0.934 928 Y HN 0.238 nan 8.280 nan 0.000 0.492 929 Q N -1.117 118.318 119.800 -0.609 0.000 2.268 929 Q HA -0.228 4.059 4.340 -0.087 0.000 0.213 929 Q C 2.132 177.909 176.000 -0.372 0.000 0.995 929 Q CA 2.422 57.854 55.803 -0.618 0.000 0.901 929 Q CB -0.370 28.231 28.738 -0.227 0.000 0.921 929 Q HN 0.483 nan 8.270 nan 0.000 0.421 930 V N -1.376 118.437 119.914 -0.169 0.000 3.645 930 V HA -0.016 4.052 4.120 -0.087 0.000 0.275 930 V C 0.862 176.920 176.094 -0.060 0.000 1.356 930 V CA 0.089 62.322 62.300 -0.112 0.000 1.051 930 V CB 0.030 31.814 31.823 -0.064 0.000 0.828 930 V HN 0.391 nan 8.190 nan 0.000 0.441 931 Y N 1.043 121.273 120.300 -0.116 0.000 2.133 931 Y HA -0.189 4.306 4.550 -0.093 0.000 0.287 931 Y C 2.347 178.162 175.900 -0.142 0.000 1.134 931 Y CA 2.471 60.528 58.100 -0.071 0.000 1.133 931 Y CB -0.087 38.365 38.460 -0.012 0.000 0.987 931 Y HN 0.439 nan 8.280 nan 0.000 0.502 932 D N -0.813 119.566 120.400 -0.036 0.000 2.137 932 D HA -0.228 4.360 4.640 -0.087 0.000 0.189 932 D C 2.317 178.520 176.300 -0.160 0.000 0.998 932 D CA 2.216 56.131 54.000 -0.142 0.000 0.839 932 D CB -0.459 40.103 40.800 -0.398 0.000 0.962 932 D HN 0.251 nan 8.370 nan 0.000 0.446 933 S N -0.629 114.929 115.700 -0.237 0.000 2.368 933 S HA -0.208 4.210 4.470 -0.087 0.000 0.226 933 S C 2.199 176.533 174.600 -0.442 0.000 1.044 933 S CA 1.300 59.315 58.200 -0.308 0.000 1.062 933 S CB -0.505 62.489 63.200 -0.344 0.000 0.931 933 S HN 0.327 nan 8.310 nan 0.000 0.440 934 I N 1.376 121.647 120.570 -0.498 0.000 2.074 934 I HA -0.282 3.835 4.170 -0.087 0.000 0.238 934 I C 2.089 178.079 176.117 -0.211 0.000 1.037 934 I CA 1.510 62.548 61.300 -0.437 0.000 1.301 934 I CB -0.420 37.409 38.000 -0.285 0.000 1.016 934 I HN 0.262 nan 8.210 nan 0.000 0.400 935 L N -0.140 121.021 121.223 -0.104 0.000 2.187 935 L HA -0.240 4.048 4.340 -0.087 0.000 0.213 935 L C 2.422 179.273 176.870 -0.032 0.000 1.100 935 L CA 1.328 56.158 54.840 -0.016 0.000 0.765 935 L CB -0.577 41.530 42.059 0.080 0.000 0.904 935 L HN 0.247 nan 8.230 nan 0.000 0.437 936 K N -0.707 119.651 120.400 -0.069 0.000 2.076 936 K HA 0.004 4.272 4.320 -0.087 0.000 0.204 936 K C 0.797 177.377 176.600 -0.034 0.000 1.051 936 K CA 0.468 56.726 56.287 -0.050 0.000 0.949 936 K CB 0.211 32.677 32.500 -0.057 0.000 0.726 936 K HN 0.239 nan 8.250 nan 0.000 0.443 937 N N 0.000 118.660 118.700 -0.066 0.000 1.763 937 N HA 0.000 4.688 4.740 -0.087 0.000 0.220 937 N CA 0.000 53.055 53.050 0.008 0.000 0.885 937 N CB 0.000 38.537 38.487 0.084 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667