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 2fjb_1_B DATA FIRST_RESID 702 DATA SEQUENCE PSFVNPEKCD GCKALERTAC EYICPNDLMT LDKEKMKAYN REPDMCWECY DATA SEQUENCE SCVKMCPQGA IDVRGYVDYS PLGGACVPMR GTSDIMWTVK YRNGKVLRFK DATA SEQUENCE FAIRTTPWGS IQPFEGFPEP TEEALKSELL AGEPEIIGTS EFPQVKKKA 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 702 P HA 0.000 nan 4.420 nan 0.000 0.216 702 P C 0.000 177.227 177.300 -0.121 0.000 1.155 702 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 702 P CB 0.000 31.619 31.700 -0.134 0.000 0.726 703 S N 0.418 116.052 115.700 -0.109 0.000 2.603 703 S HA 0.806 5.276 4.470 0.000 0.000 0.268 703 S C -0.321 174.321 174.600 0.070 0.000 1.317 703 S CA -0.357 57.773 58.200 -0.115 0.000 1.012 703 S CB 0.296 63.394 63.200 -0.171 0.000 0.926 703 S HN 0.554 nan 8.310 nan 0.000 0.539 704 F N -1.469 118.431 119.950 -0.083 0.000 2.641 704 F HA 0.713 5.240 4.527 0.000 0.000 0.308 704 F C -1.593 174.193 175.800 -0.025 0.000 1.105 704 F CA -1.467 56.512 58.000 -0.036 0.000 0.964 704 F CB 0.784 39.765 39.000 -0.033 0.000 1.294 704 F HN 0.424 nan 8.300 nan 0.000 0.442 705 V N 2.612 122.599 119.914 0.122 0.000 2.439 705 V HA 0.315 4.435 4.120 0.000 0.000 0.282 705 V C -0.339 175.833 176.094 0.131 0.000 1.039 705 V CA -0.679 61.636 62.300 0.025 0.000 0.913 705 V CB 1.344 33.201 31.823 0.057 0.000 0.983 705 V HN 0.803 nan 8.190 nan 0.000 0.460 706 N N 6.199 124.924 118.700 0.041 0.000 2.406 706 N HA 0.251 4.991 4.740 0.000 0.000 0.251 706 N C -1.799 173.749 175.510 0.064 0.000 1.069 706 N CA -1.973 51.136 53.050 0.098 0.000 0.947 706 N CB 1.830 40.347 38.487 0.050 0.000 1.111 706 N HN 0.239 nan 8.380 nan 0.000 0.497 707 P HA -0.111 nan 4.420 nan 0.000 0.216 707 P C 0.580 177.900 177.300 0.033 0.000 1.150 707 P CA 1.307 64.437 63.100 0.050 0.000 0.837 707 P CB 0.365 32.093 31.700 0.046 0.000 0.786 708 E N -0.462 119.758 120.200 0.033 0.000 2.204 708 E HA -0.159 4.191 4.350 0.000 0.000 0.195 708 E C 1.647 178.256 176.600 0.014 0.000 0.990 708 E CA 0.980 57.393 56.400 0.022 0.000 0.821 708 E CB -0.151 29.563 29.700 0.024 0.000 0.750 708 E HN 0.367 nan 8.360 nan 0.000 0.477 709 K N -0.333 120.073 120.400 0.011 0.000 2.335 709 K HA 0.096 4.416 4.320 0.000 0.000 0.195 709 K C 0.736 177.334 176.600 -0.004 0.000 1.058 709 K CA -0.142 56.145 56.287 -0.001 0.000 0.988 709 K CB 0.468 32.962 32.500 -0.011 0.000 0.880 709 K HN 0.031 nan 8.250 nan 0.000 0.513 710 C N 3.962 123.264 119.300 0.003 0.000 2.632 710 C HA 0.074 4.535 4.460 0.000 0.000 0.415 710 C C 0.521 175.515 174.990 0.007 0.000 1.332 710 C CA -0.276 58.745 59.018 0.004 0.000 1.874 710 C CB -0.320 27.430 27.740 0.016 0.000 2.596 710 C HN 0.510 nan 8.230 nan 0.000 0.590 711 D N 2.326 122.727 120.400 0.002 0.000 2.571 711 D HA 0.196 4.836 4.640 0.000 0.000 0.239 711 D C 1.217 177.520 176.300 0.005 0.000 1.267 711 D CA 0.330 54.331 54.000 0.003 0.000 0.823 711 D CB -0.518 40.280 40.800 -0.003 0.000 1.056 711 D HN 1.152 nan 8.370 nan 0.000 0.494 712 G N 0.248 109.054 108.800 0.010 0.000 2.269 712 G HA2 -0.390 3.570 3.960 0.000 0.000 0.277 712 G HA3 -0.390 3.570 3.960 0.000 0.000 0.277 712 G C 0.678 175.580 174.900 0.003 0.000 1.008 712 G CA -0.049 45.058 45.100 0.012 0.000 0.774 712 G HN 0.891 nan 8.290 nan 0.000 0.511 713 C N -1.085 118.213 119.300 -0.003 0.000 3.547 713 C HA -0.170 4.290 4.460 0.000 0.000 0.299 713 C C 2.083 177.067 174.990 -0.011 0.000 1.148 713 C CA 0.520 59.532 59.018 -0.010 0.000 2.364 713 C CB -1.713 26.021 27.740 -0.010 0.000 1.453 713 C HN 0.857 nan 8.230 nan 0.000 0.549 714 K N 1.149 121.543 120.400 -0.011 0.000 2.602 714 K HA -0.296 4.024 4.320 0.000 0.000 0.205 714 K C 1.607 178.201 176.600 -0.012 0.000 0.668 714 K CA 2.231 58.512 56.287 -0.010 0.000 0.845 714 K CB -0.868 31.625 32.500 -0.013 0.000 0.262 714 K HN 1.193 nan 8.250 nan 0.000 1.061 715 A N 1.486 124.298 122.820 -0.015 0.000 2.430 715 A HA 0.175 4.495 4.320 0.000 0.000 0.243 715 A C 0.809 178.379 177.584 -0.022 0.000 1.254 715 A CA -0.340 51.687 52.037 -0.016 0.000 0.914 715 A CB -0.197 18.794 19.000 -0.014 0.000 0.998 715 A HN 0.362 nan 8.150 nan 0.000 0.515 716 L N -1.825 119.382 121.223 -0.026 0.000 2.472 716 L HA 0.217 4.557 4.340 0.000 0.000 0.273 716 L C 0.690 177.537 176.870 -0.038 0.000 1.254 716 L CA 0.406 55.224 54.840 -0.036 0.000 0.823 716 L CB -0.643 41.391 42.059 -0.042 0.000 1.096 716 L HN 0.369 nan 8.230 nan 0.000 0.521 717 E N 0.059 120.228 120.200 -0.051 0.000 2.152 717 E HA 0.001 4.351 4.350 0.000 0.000 0.192 717 E C 0.003 176.568 176.600 -0.058 0.000 0.983 717 E CA 0.918 57.285 56.400 -0.054 0.000 0.818 717 E CB 0.222 29.882 29.700 -0.066 0.000 0.758 717 E HN 0.551 nan 8.360 nan 0.000 0.467 718 R N -0.322 120.135 120.500 -0.072 0.000 2.774 718 R HA 0.311 4.651 4.340 0.000 0.000 0.272 718 R C -1.077 175.202 176.300 -0.035 0.000 1.000 718 R CA -0.566 55.497 56.100 -0.063 0.000 0.906 718 R CB 1.791 32.016 30.300 -0.125 0.000 1.227 718 R HN -0.176 nan 8.270 nan 0.000 0.468 719 T N 1.870 116.425 114.554 0.001 0.000 2.738 719 T HA 0.129 4.479 4.350 0.000 0.000 0.294 719 T C 1.371 176.107 174.700 0.061 0.000 0.914 719 T CA 0.033 62.143 62.100 0.017 0.000 1.052 719 T CB 1.238 70.115 68.868 0.015 0.000 0.897 719 T HN 0.720 nan 8.240 nan 0.000 0.522 720 A N 3.167 126.017 122.820 0.049 0.000 1.873 720 A HA -0.196 4.124 4.320 0.000 0.000 0.218 720 A C 2.640 180.292 177.584 0.114 0.000 1.193 720 A CA 2.175 54.275 52.037 0.106 0.000 0.629 720 A CB -1.358 17.668 19.000 0.043 0.000 0.826 720 A HN 1.067 nan 8.150 nan 0.000 0.447 721 C N -0.883 118.438 119.300 0.035 0.000 2.429 721 C HA -0.061 4.399 4.460 0.000 0.000 0.277 721 C C 2.504 177.485 174.990 -0.015 0.000 1.262 721 C CA 1.348 60.363 59.018 -0.005 0.000 1.733 721 C CB -1.517 26.202 27.740 -0.035 0.000 2.010 721 C HN 0.728 nan 8.230 nan 0.000 0.483 722 E N -0.037 120.163 120.200 -0.000 0.000 2.110 722 E HA -0.256 4.094 4.350 0.000 0.000 0.193 722 E C 2.041 178.653 176.600 0.020 0.000 0.988 722 E CA 1.415 57.808 56.400 -0.012 0.000 0.804 722 E CB -0.458 29.237 29.700 -0.009 0.000 0.745 722 E HN 0.843 nan 8.360 nan 0.000 0.458 723 Y N 0.304 120.583 120.300 -0.036 0.000 2.263 723 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 723 Y C 1.900 177.788 175.900 -0.020 0.000 1.130 723 Y CA 1.269 59.353 58.100 -0.027 0.000 1.179 723 Y CB -0.157 38.288 38.460 -0.026 0.000 0.998 723 Y HN 0.115 nan 8.280 nan 0.000 0.532 724 I N 0.004 120.318 120.570 -0.427 0.000 2.703 724 I HA -0.005 4.165 4.170 0.000 0.000 0.259 724 I C 0.808 176.772 176.117 -0.256 0.000 1.151 724 I CA 0.116 61.122 61.300 -0.491 0.000 1.470 724 I CB -0.426 37.446 38.000 -0.213 0.000 1.112 724 I HN 0.327 nan 8.210 nan 0.000 0.437 725 C N 4.138 123.348 119.300 -0.150 0.000 2.519 725 C HA 0.006 4.467 4.460 0.000 0.000 0.402 725 C C -0.592 174.345 174.990 -0.088 0.000 1.475 725 C CA -0.923 58.044 59.018 -0.086 0.000 1.504 725 C CB -0.444 27.257 27.740 -0.065 0.000 2.454 725 C HN 0.339 nan 8.230 nan 0.000 0.615 726 P HA -0.019 nan 4.420 nan 0.000 0.225 726 P C 0.735 177.994 177.300 -0.068 0.000 1.148 726 P CA 1.175 64.236 63.100 -0.065 0.000 0.779 726 P CB 0.024 31.698 31.700 -0.043 0.000 0.780 727 N N -0.794 117.878 118.700 -0.047 0.000 2.235 727 N HA 0.037 4.777 4.740 0.000 0.000 0.231 727 N C -0.425 175.062 175.510 -0.037 0.000 1.177 727 N CA -0.034 52.990 53.050 -0.044 0.000 0.874 727 N CB -0.523 37.950 38.487 -0.024 0.000 1.097 727 N HN -0.204 nan 8.380 nan 0.000 0.518 728 D N -0.106 120.266 120.400 -0.047 0.000 2.723 728 D HA -0.189 4.451 4.640 0.000 0.000 0.236 728 D C 0.413 176.683 176.300 -0.051 0.000 1.138 728 D CA 0.565 54.536 54.000 -0.049 0.000 0.676 728 D CB -1.036 39.740 40.800 -0.040 0.000 1.069 728 D HN 0.371 nan 8.370 nan 0.000 0.430 729 L N -0.957 120.235 121.223 -0.052 0.000 2.253 729 L HA 0.162 4.502 4.340 0.000 0.000 0.205 729 L C 1.224 178.023 176.870 -0.118 0.000 1.078 729 L CA 0.079 54.884 54.840 -0.058 0.000 0.805 729 L CB -0.248 41.798 42.059 -0.022 0.000 0.963 729 L HN 0.160 nan 8.230 nan 0.000 0.459 730 M N 0.664 120.193 119.600 -0.118 0.000 2.188 730 M HA 0.264 4.744 4.480 0.000 0.000 0.354 730 M C 0.052 176.229 176.300 -0.204 0.000 1.342 730 M CA 0.744 55.946 55.300 -0.164 0.000 1.117 730 M CB 0.450 32.988 32.600 -0.104 0.000 1.670 730 M HN -0.079 nan 8.290 nan 0.000 0.466 731 T N 3.108 117.453 114.554 -0.348 0.000 2.816 731 T HA 0.708 5.058 4.350 0.000 0.000 0.299 731 T C -1.365 173.155 174.700 -0.300 0.000 1.230 731 T CA -0.682 61.232 62.100 -0.310 0.000 1.007 731 T CB 1.440 70.106 68.868 -0.337 0.000 1.289 731 T HN 0.594 nan 8.240 nan 0.000 0.508 732 L N 2.441 123.600 121.223 -0.107 0.000 2.309 732 L HA 0.472 4.812 4.340 0.000 0.000 0.282 732 L C -0.427 176.533 176.870 0.151 0.000 1.036 732 L CA -0.723 54.130 54.840 0.021 0.000 0.806 732 L CB 1.440 43.513 42.059 0.024 0.000 1.220 732 L HN 0.659 nan 8.230 nan 0.000 0.429 733 D N 2.714 123.264 120.400 0.250 0.000 2.468 733 D HA 0.103 4.743 4.640 0.000 0.000 0.218 733 D C 0.787 177.154 176.300 0.110 0.000 1.155 733 D CA -0.300 53.841 54.000 0.234 0.000 0.924 733 D CB 1.040 41.951 40.800 0.185 0.000 1.029 733 D HN 0.282 nan 8.370 nan 0.000 0.515 734 K N 2.017 122.468 120.400 0.084 0.000 2.228 734 K HA -0.229 4.091 4.320 0.000 0.000 0.205 734 K C 1.521 178.144 176.600 0.037 0.000 1.045 734 K CA 1.278 57.595 56.287 0.050 0.000 0.931 734 K CB 0.071 32.595 32.500 0.040 0.000 0.727 734 K HN 0.318 nan 8.250 nan 0.000 0.458 735 E N 1.404 121.625 120.200 0.035 0.000 2.015 735 E HA -0.115 4.235 4.350 0.000 0.000 0.191 735 E C 1.341 177.952 176.600 0.018 0.000 0.991 735 E CA 1.655 58.067 56.400 0.019 0.000 0.802 735 E CB 0.058 29.763 29.700 0.008 0.000 0.759 735 E HN 0.245 nan 8.360 nan 0.000 0.447 736 K N -0.599 119.814 120.400 0.022 0.000 2.296 736 K HA 0.055 4.375 4.320 0.000 0.000 0.200 736 K C 0.080 176.698 176.600 0.030 0.000 1.048 736 K CA 0.684 56.984 56.287 0.022 0.000 0.966 736 K CB 0.165 32.678 32.500 0.021 0.000 0.754 736 K HN 0.119 nan 8.250 nan 0.000 0.466 737 M N 0.663 120.288 119.600 0.041 0.000 2.620 737 M HA -0.181 4.299 4.480 0.000 0.000 0.208 737 M C -1.132 175.194 176.300 0.044 0.000 0.468 737 M CA 1.266 56.589 55.300 0.038 0.000 0.603 737 M CB -1.899 30.716 32.600 0.024 0.000 2.246 737 M HN 0.093 nan 8.290 nan 0.000 0.753 738 K N -0.745 119.696 120.400 0.068 0.000 2.469 738 K HA 0.839 5.159 4.320 0.000 0.000 0.254 738 K C -0.001 176.678 176.600 0.131 0.000 0.939 738 K CA -0.260 56.073 56.287 0.077 0.000 0.812 738 K CB 2.313 34.854 32.500 0.069 0.000 1.301 738 K HN 0.226 nan 8.250 nan 0.000 0.433 739 A N 1.653 124.533 122.820 0.101 0.000 2.271 739 A HA 0.684 5.004 4.320 0.000 0.000 0.288 739 A C -1.076 176.626 177.584 0.197 0.000 1.094 739 A CA -0.097 51.995 52.037 0.092 0.000 0.828 739 A CB 0.094 19.095 19.000 0.001 0.000 1.091 739 A HN 0.747 nan 8.150 nan 0.000 0.493 740 Y N -0.864 119.444 120.300 0.014 0.000 2.641 740 Y HA 0.538 5.088 4.550 0.000 0.000 0.333 740 Y C -0.847 175.064 175.900 0.019 0.000 1.174 740 Y CA -1.459 56.655 58.100 0.024 0.000 1.057 740 Y CB 0.990 39.465 38.460 0.026 0.000 1.322 740 Y HN 0.535 nan 8.280 nan 0.000 0.457 741 N N 2.455 121.225 118.700 0.117 0.000 2.408 741 N HA 0.138 4.878 4.740 0.000 0.000 0.257 741 N C 0.679 176.266 175.510 0.129 0.000 1.064 741 N CA -0.335 52.732 53.050 0.029 0.000 0.952 741 N CB 1.031 39.557 38.487 0.065 0.000 1.093 741 N HN 0.983 nan 8.380 nan 0.000 0.490 742 R N 2.385 122.878 120.500 -0.013 0.000 2.276 742 R HA 0.067 4.407 4.340 0.000 0.000 0.203 742 R C -0.027 176.344 176.300 0.118 0.000 1.017 742 R CA 0.775 56.953 56.100 0.130 0.000 1.010 742 R CB 0.244 30.544 30.300 0.000 0.000 0.900 742 R HN 0.555 nan 8.270 nan 0.000 0.469 743 E N 1.034 121.279 120.200 0.075 0.000 3.079 743 E HA 0.157 4.507 4.350 0.000 0.000 0.329 743 E C -2.166 174.477 176.600 0.072 0.000 1.166 743 E CA -1.505 54.937 56.400 0.069 0.000 0.876 743 E CB 1.323 31.053 29.700 0.050 0.000 1.479 743 E HN -0.022 nan 8.360 nan 0.000 0.384 744 P HA -0.179 nan 4.420 nan 0.000 0.219 744 P C 0.744 178.116 177.300 0.120 0.000 1.146 744 P CA 1.211 64.360 63.100 0.081 0.000 0.808 744 P CB 0.179 31.918 31.700 0.065 0.000 0.779 745 D N -1.972 118.497 120.400 0.114 0.000 2.363 745 D HA -0.061 4.579 4.640 0.000 0.000 0.226 745 D C 1.317 177.704 176.300 0.144 0.000 1.020 745 D CA 0.467 54.551 54.000 0.141 0.000 0.892 745 D CB -0.574 40.283 40.800 0.095 0.000 0.900 745 D HN 0.115 nan 8.370 nan 0.000 0.531 746 M N 0.265 119.944 119.600 0.132 0.000 2.412 746 M HA 0.150 4.630 4.480 0.000 0.000 0.315 746 M C -0.232 176.164 176.300 0.160 0.000 1.092 746 M CA -0.449 54.922 55.300 0.119 0.000 0.974 746 M CB 0.245 32.885 32.600 0.067 0.000 1.437 746 M HN 0.130 nan 8.290 nan 0.000 0.524 747 C N 0.908 120.334 119.300 0.211 0.000 2.499 747 C HA 0.165 4.625 4.460 0.000 0.000 0.386 747 C C 1.069 176.305 174.990 0.410 0.000 1.293 747 C CA -0.269 58.883 59.018 0.224 0.000 1.884 747 C CB -0.154 27.653 27.740 0.111 0.000 2.509 747 C HN 0.760 nan 8.230 nan 0.000 0.566 748 W N 3.004 124.396 121.300 0.154 0.000 3.290 748 W HA 0.238 4.898 4.660 0.000 0.000 0.287 748 W C 1.208 177.868 176.519 0.234 0.000 1.288 748 W CA 0.265 57.732 57.345 0.204 0.000 1.725 748 W CB -0.431 29.104 29.460 0.125 0.000 1.103 748 W HN 0.893 nan 8.180 nan 0.000 0.670 749 E N -0.841 119.504 120.200 0.242 0.000 2.320 749 E HA -0.310 4.040 4.350 0.000 0.000 0.234 749 E C 1.292 178.026 176.600 0.223 0.000 1.183 749 E CA 0.617 57.070 56.400 0.088 0.000 0.713 749 E CB -1.724 28.001 29.700 0.042 0.000 1.226 749 E HN 0.493 nan 8.360 nan 0.000 0.382 750 C N -2.058 117.403 119.300 0.268 0.000 2.539 750 C HA 0.087 4.547 4.460 0.000 0.000 0.268 750 C C 1.247 176.486 174.990 0.415 0.000 1.395 750 C CA 0.316 59.528 59.018 0.324 0.000 1.757 750 C CB -0.800 27.201 27.740 0.435 0.000 1.851 750 C HN 0.700 nan 8.230 nan 0.000 0.545 751 Y N 0.858 121.226 120.300 0.113 0.000 4.604 751 Y HA -0.290 4.260 4.550 0.000 0.000 0.230 751 Y C 1.884 177.829 175.900 0.075 0.000 1.066 751 Y CA 0.819 58.982 58.100 0.105 0.000 1.990 751 Y CB -2.465 36.117 38.460 0.204 0.000 1.619 751 Y HN 0.472 nan 8.280 nan 0.000 0.649 752 S N -0.645 115.158 115.700 0.171 0.000 2.356 752 S HA -0.265 4.205 4.470 0.000 0.000 0.223 752 S C 2.170 176.792 174.600 0.036 0.000 1.032 752 S CA 1.415 59.675 58.200 0.100 0.000 1.005 752 S CB -0.632 62.610 63.200 0.071 0.000 0.867 752 S HN 0.796 nan 8.310 nan 0.000 0.449 753 C N 1.081 120.381 119.300 0.001 0.000 2.429 753 C HA 0.027 4.487 4.460 0.000 0.000 0.277 753 C C 2.400 177.362 174.990 -0.046 0.000 1.262 753 C CA 0.254 59.252 59.018 -0.035 0.000 1.733 753 C CB -1.588 26.115 27.740 -0.063 0.000 2.010 753 C HN 0.319 nan 8.230 nan 0.000 0.483 754 V N 2.134 122.013 119.914 -0.058 0.000 2.287 754 V HA -0.262 3.858 4.120 0.000 0.000 0.248 754 V C 2.898 178.972 176.094 -0.034 0.000 1.053 754 V CA 2.638 64.901 62.300 -0.061 0.000 1.027 754 V CB -0.779 31.031 31.823 -0.021 0.000 0.646 754 V HN 0.614 nan 8.190 nan 0.000 0.447 755 K N -0.661 119.740 120.400 0.001 0.000 2.148 755 K HA -0.080 4.240 4.320 0.000 0.000 0.204 755 K C 1.858 178.424 176.600 -0.056 0.000 1.050 755 K CA 1.183 57.444 56.287 -0.043 0.000 0.942 755 K CB -0.185 32.306 32.500 -0.016 0.000 0.724 755 K HN 0.316 nan 8.250 nan 0.000 0.446 756 M N 0.078 119.658 119.600 -0.033 0.000 2.502 756 M HA 0.027 4.507 4.480 0.000 0.000 0.243 756 M C 0.644 176.924 176.300 -0.032 0.000 1.130 756 M CA -0.046 55.236 55.300 -0.030 0.000 1.055 756 M CB -0.798 31.808 32.600 0.010 0.000 1.457 756 M HN 0.062 nan 8.290 nan 0.000 0.488 757 C N 6.031 125.305 119.300 -0.043 0.000 2.619 757 C HA 0.191 4.651 4.460 0.000 0.000 0.389 757 C C -0.245 174.714 174.990 -0.051 0.000 1.314 757 C CA -1.200 57.792 59.018 -0.045 0.000 1.678 757 C CB -0.113 27.592 27.740 -0.058 0.000 2.398 757 C HN 0.343 nan 8.230 nan 0.000 0.582 758 P HA -0.120 nan 4.420 nan 0.000 0.228 758 P C 0.796 178.069 177.300 -0.045 0.000 1.151 758 P CA 1.481 64.552 63.100 -0.048 0.000 0.770 758 P CB 0.137 31.810 31.700 -0.044 0.000 0.786 759 Q N -1.305 118.470 119.800 -0.042 0.000 2.319 759 Q HA 0.197 4.537 4.340 0.000 0.000 0.209 759 Q C 1.381 177.355 176.000 -0.044 0.000 0.884 759 Q CA 0.613 56.393 55.803 -0.038 0.000 0.938 759 Q CB -0.124 28.596 28.738 -0.030 0.000 1.098 759 Q HN 0.315 nan 8.270 nan 0.000 0.517 760 G N 1.489 110.256 108.800 -0.056 0.000 2.273 760 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 760 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 760 G C 0.733 175.589 174.900 -0.073 0.000 1.047 760 G CA 0.515 45.575 45.100 -0.066 0.000 0.869 760 G HN 0.453 nan 8.290 nan 0.000 0.502 761 A N -0.895 121.881 122.820 -0.073 0.000 2.251 761 A HA 0.651 4.971 4.320 0.000 0.000 0.209 761 A C 0.971 178.472 177.584 -0.139 0.000 1.187 761 A CA 0.440 52.431 52.037 -0.077 0.000 0.823 761 A CB 0.165 19.138 19.000 -0.045 0.000 0.846 761 A HN 0.688 nan 8.150 nan 0.000 0.486 762 I N -0.185 120.278 120.570 -0.178 0.000 2.474 762 I HA 0.416 4.586 4.170 0.000 0.000 0.294 762 I C -0.749 175.143 176.117 -0.375 0.000 1.005 762 I CA -0.711 60.417 61.300 -0.286 0.000 1.113 762 I CB 1.887 39.763 38.000 -0.206 0.000 1.289 762 I HN 0.031 nan 8.210 nan 0.000 0.436 763 D N 4.018 124.006 120.400 -0.686 0.000 2.614 763 D HA 0.654 5.294 4.640 0.000 0.000 0.264 763 D C -1.484 174.436 176.300 -0.633 0.000 1.092 763 D CA -0.363 53.274 54.000 -0.604 0.000 1.071 763 D CB 2.705 43.137 40.800 -0.614 0.000 1.443 763 D HN 0.121 nan 8.370 nan 0.000 0.528 764 V N 1.496 121.235 119.914 -0.291 0.000 2.588 764 V HA 0.513 4.633 4.120 0.000 0.000 0.304 764 V C -0.336 175.837 176.094 0.131 0.000 1.042 764 V CA -0.836 61.363 62.300 -0.167 0.000 0.877 764 V CB 1.846 33.389 31.823 -0.465 0.000 0.996 764 V HN 0.428 nan 8.190 nan 0.000 0.425 765 R N 2.977 123.592 120.500 0.192 0.000 2.288 765 R HA 0.463 4.803 4.340 0.000 0.000 0.326 765 R C 0.300 176.561 176.300 -0.065 0.000 0.959 765 R CA -0.251 55.917 56.100 0.114 0.000 0.834 765 R CB 1.312 31.636 30.300 0.040 0.000 1.157 765 R HN 0.941 nan 8.270 nan 0.000 0.470 766 G N 3.646 112.409 108.800 -0.062 0.000 2.368 766 G HA2 -0.141 3.819 3.960 0.000 0.000 0.233 766 G HA3 -0.141 3.819 3.960 0.000 0.000 0.233 766 G C -0.378 174.382 174.900 -0.233 0.000 1.267 766 G CA -0.016 44.995 45.100 -0.147 0.000 0.873 766 G HN 0.563 nan 8.290 nan 0.000 0.539 767 Y N 0.628 120.754 120.300 -0.290 0.000 2.895 767 Y HA -0.013 4.537 4.550 0.000 0.000 0.334 767 Y C 1.977 177.644 175.900 -0.388 0.000 1.261 767 Y CA 0.411 58.302 58.100 -0.348 0.000 1.560 767 Y CB 0.333 38.514 38.460 -0.466 0.000 1.253 767 Y HN 0.434 nan 8.280 nan 0.000 0.582 768 V N -0.859 119.014 119.914 -0.069 0.000 2.720 768 V HA -0.225 3.895 4.120 0.000 0.000 0.256 768 V C 1.146 177.201 176.094 -0.066 0.000 1.082 768 V CA 1.943 64.201 62.300 -0.070 0.000 1.101 768 V CB -0.379 31.424 31.823 -0.034 0.000 0.693 768 V HN 0.754 nan 8.190 nan 0.000 0.479 769 D N 1.095 121.451 120.400 -0.074 0.000 2.149 769 D HA -0.180 4.460 4.640 0.000 0.000 0.198 769 D C 1.664 178.006 176.300 0.070 0.000 0.990 769 D CA 2.529 56.526 54.000 -0.004 0.000 0.839 769 D CB -0.304 40.513 40.800 0.028 0.000 0.948 769 D HN 0.937 nan 8.370 nan 0.000 0.460 770 Y N -2.689 117.644 120.300 0.055 0.000 2.610 770 Y HA 0.514 5.064 4.550 0.000 0.000 0.254 770 Y C -0.266 175.659 175.900 0.042 0.000 1.110 770 Y CA -0.772 57.350 58.100 0.037 0.000 1.238 770 Y CB -0.078 38.395 38.460 0.022 0.000 1.322 770 Y HN -0.311 nan 8.280 nan 0.000 0.547 771 S N 3.937 119.623 115.700 -0.023 0.000 2.420 771 S HA 0.499 4.969 4.470 0.000 0.000 0.313 771 S C -2.514 172.099 174.600 0.021 0.000 1.079 771 S CA -0.964 57.256 58.200 0.033 0.000 1.104 771 S CB 0.931 64.087 63.200 -0.072 0.000 0.969 771 S HN 0.098 nan 8.310 nan 0.000 0.471 772 P HA 0.240 nan 4.420 nan 0.000 0.272 772 P C -0.384 176.924 177.300 0.013 0.000 1.230 772 P CA -0.533 62.582 63.100 0.025 0.000 0.788 772 P CB 0.464 32.183 31.700 0.032 0.000 0.949 773 L N 0.634 121.861 121.223 0.006 0.000 2.464 773 L HA 0.346 4.686 4.340 0.000 0.000 0.264 773 L C 1.706 178.587 176.870 0.018 0.000 1.199 773 L CA 0.887 55.728 54.840 0.003 0.000 0.818 773 L CB -0.281 41.774 42.059 -0.006 0.000 1.102 773 L HN 0.808 nan 8.230 nan 0.000 0.473 774 G N 0.860 109.675 108.800 0.026 0.000 2.278 774 G HA2 -0.173 3.787 3.960 0.000 0.000 0.210 774 G HA3 -0.173 3.787 3.960 0.000 0.000 0.210 774 G C 0.397 175.332 174.900 0.058 0.000 1.000 774 G CA -0.318 44.808 45.100 0.043 0.000 0.635 774 G HN 1.020 nan 8.290 nan 0.000 0.495 775 G N 0.061 108.888 108.800 0.044 0.000 2.448 775 G HA2 0.851 4.811 3.960 0.000 0.000 0.285 775 G HA3 0.851 4.811 3.960 0.000 0.000 0.285 775 G C -0.169 174.784 174.900 0.089 0.000 1.176 775 G CA 0.477 45.603 45.100 0.043 0.000 0.852 775 G HN 1.701 nan 8.290 nan 0.000 0.530 776 A N -0.204 122.686 122.820 0.116 0.000 2.594 776 A HA 0.581 4.901 4.320 0.000 0.000 0.296 776 A C -1.098 176.608 177.584 0.203 0.000 1.061 776 A CA -0.516 51.622 52.037 0.168 0.000 0.689 776 A CB 1.110 20.208 19.000 0.165 0.000 1.280 776 A HN 1.043 nan 8.150 nan 0.000 0.406 777 C N 1.773 121.240 119.300 0.280 0.000 2.346 777 C HA 0.673 5.133 4.460 0.000 0.000 0.326 777 C C -0.274 174.995 174.990 0.465 0.000 1.224 777 C CA -0.539 58.684 59.018 0.341 0.000 1.408 777 C CB 0.591 28.439 27.740 0.180 0.000 2.089 777 C HN 0.646 nan 8.230 nan 0.000 0.456 778 V N 6.702 126.847 119.914 0.384 0.000 2.378 778 V HA 0.502 4.622 4.120 0.000 0.000 0.288 778 V C -2.083 173.986 176.094 -0.041 0.000 1.016 778 V CA -1.125 61.289 62.300 0.191 0.000 0.840 778 V CB 1.735 33.620 31.823 0.104 0.000 0.994 778 V HN 0.714 nan 8.190 nan 0.000 0.431 779 P HA 0.555 nan 4.420 nan 0.000 0.290 779 P C -1.119 175.902 177.300 -0.465 0.000 1.283 779 P CA -0.838 61.699 63.100 -0.939 0.000 0.869 779 P CB 1.902 32.727 31.700 -1.459 0.000 1.100 780 M N 1.976 121.316 119.600 -0.433 0.000 1.996 780 M HA 0.302 4.782 4.480 0.000 0.000 0.268 780 M C 0.038 176.198 176.300 -0.233 0.000 0.888 780 M CA -0.360 54.792 55.300 -0.246 0.000 0.939 780 M CB 1.922 34.422 32.600 -0.166 0.000 1.736 780 M HN 0.277 nan 8.290 nan 0.000 0.407 781 R N 1.087 121.461 120.500 -0.211 0.000 2.265 781 R HA 0.601 4.941 4.340 0.000 0.000 0.314 781 R C 0.299 176.540 176.300 -0.098 0.000 1.053 781 R CA 0.114 56.127 56.100 -0.145 0.000 0.931 781 R CB 0.981 31.201 30.300 -0.132 0.000 1.024 781 R HN 0.770 nan 8.270 nan 0.000 0.457 782 G N 0.503 109.274 108.800 -0.048 0.000 3.019 782 G HA2 0.082 4.042 3.960 0.000 0.000 0.152 782 G HA3 0.082 4.042 3.960 0.000 0.000 0.152 782 G C 0.534 175.439 174.900 0.009 0.000 1.320 782 G CA 0.306 45.391 45.100 -0.025 0.000 1.013 782 G HN 0.640 nan 8.290 nan 0.000 0.593 783 T N -3.083 111.523 114.554 0.088 0.000 3.042 783 T HA 0.078 4.428 4.350 0.000 0.000 0.245 783 T C 2.092 177.040 174.700 0.413 0.000 1.029 783 T CA 1.449 63.696 62.100 0.246 0.000 1.120 783 T CB -0.032 68.968 68.868 0.221 0.000 0.917 783 T HN 0.648 nan 8.240 nan 0.000 0.467 784 S N 1.136 116.970 115.700 0.222 0.000 2.526 784 S HA 0.322 4.792 4.470 0.000 0.000 0.220 784 S C -0.129 174.562 174.600 0.152 0.000 1.017 784 S CA -0.098 58.206 58.200 0.173 0.000 0.930 784 S CB -0.065 63.198 63.200 0.105 0.000 0.856 784 S HN 0.746 nan 8.310 nan 0.000 0.497 785 D N -0.126 120.357 120.400 0.139 0.000 2.643 785 D HA 0.615 5.255 4.640 0.000 0.000 0.283 785 D C -1.221 175.136 176.300 0.095 0.000 1.242 785 D CA -0.745 53.332 54.000 0.128 0.000 0.863 785 D CB 0.931 41.788 40.800 0.093 0.000 1.382 785 D HN 0.208 nan 8.370 nan 0.000 0.444 786 I N -0.559 120.067 120.570 0.093 0.000 2.619 786 I HA 0.472 4.642 4.170 0.000 0.000 0.292 786 I C -1.484 174.589 176.117 -0.074 0.000 1.100 786 I CA -1.017 60.281 61.300 -0.003 0.000 1.043 786 I CB 1.534 39.564 38.000 0.049 0.000 1.239 786 I HN 0.400 nan 8.210 nan 0.000 0.420 787 M N 6.158 125.645 119.600 -0.189 0.000 2.404 787 M HA 0.412 4.892 4.480 0.000 0.000 0.338 787 M C -1.741 174.414 176.300 -0.243 0.000 1.150 787 M CA -0.258 54.944 55.300 -0.165 0.000 1.016 787 M CB 1.782 34.311 32.600 -0.118 0.000 1.672 787 M HN 0.460 nan 8.290 nan 0.000 0.448 788 W N 0.122 121.380 121.300 -0.069 0.000 2.915 788 W HA 0.533 5.193 4.660 0.000 0.000 0.337 788 W C -0.858 175.684 176.519 0.038 0.000 1.102 788 W CA -0.365 56.995 57.345 0.026 0.000 1.224 788 W CB 2.275 31.805 29.460 0.117 0.000 1.416 788 W HN 0.354 nan 8.180 nan 0.000 0.503 789 T N 2.446 117.198 114.554 0.331 0.000 2.840 789 T HA 0.494 4.844 4.350 0.000 0.000 0.287 789 T C -1.139 173.724 174.700 0.271 0.000 0.991 789 T CA -0.563 61.656 62.100 0.199 0.000 0.964 789 T CB 1.123 70.053 68.868 0.103 0.000 0.954 789 T HN 0.093 nan 8.240 nan 0.000 0.438 790 V N 4.251 124.316 119.914 0.252 0.000 2.357 790 V HA 0.489 4.609 4.120 0.000 0.000 0.284 790 V C 0.087 176.343 176.094 0.270 0.000 1.018 790 V CA -0.827 61.643 62.300 0.283 0.000 0.841 790 V CB 1.462 33.503 31.823 0.363 0.000 0.991 790 V HN 0.695 nan 8.190 nan 0.000 0.437 791 K N 4.197 124.743 120.400 0.244 0.000 2.265 791 K HA 0.501 4.821 4.320 0.000 0.000 0.267 791 K C -1.209 175.564 176.600 0.289 0.000 0.994 791 K CA -0.590 55.839 56.287 0.238 0.000 0.860 791 K CB 0.905 33.498 32.500 0.155 0.000 1.099 791 K HN 0.508 nan 8.250 nan 0.000 0.448 792 Y N 2.146 122.482 120.300 0.061 0.000 2.300 792 Y HA 0.112 4.662 4.550 0.000 0.000 0.328 792 Y C 1.742 177.672 175.900 0.050 0.000 1.270 792 Y CA -0.520 57.614 58.100 0.057 0.000 1.352 792 Y CB 0.905 39.393 38.460 0.048 0.000 1.286 792 Y HN 0.628 nan 8.280 nan 0.000 0.536 793 R N 1.480 122.067 120.500 0.145 0.000 2.127 793 R HA -0.193 4.147 4.340 0.000 0.000 0.238 793 R C 1.039 177.408 176.300 0.115 0.000 1.134 793 R CA 1.990 58.150 56.100 0.098 0.000 0.975 793 R CB -0.378 29.957 30.300 0.059 0.000 0.865 793 R HN 0.945 nan 8.270 nan 0.000 0.447 794 N N -1.554 117.241 118.700 0.159 0.000 2.461 794 N HA 0.027 4.767 4.740 0.000 0.000 0.188 794 N C 0.835 176.399 175.510 0.090 0.000 1.134 794 N CA 0.495 53.614 53.050 0.115 0.000 0.878 794 N CB 0.657 39.213 38.487 0.116 0.000 0.972 794 N HN 0.354 nan 8.380 nan 0.000 0.456 795 G N 1.174 110.039 108.800 0.108 0.000 2.232 795 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 795 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 795 G C -0.022 174.907 174.900 0.049 0.000 0.996 795 G CA -0.076 45.066 45.100 0.070 0.000 0.626 795 G HN 0.466 nan 8.290 nan 0.000 0.509 796 K N 0.878 121.295 120.400 0.029 0.000 2.489 796 K HA 0.382 4.702 4.320 0.000 0.000 0.278 796 K C -0.371 176.208 176.600 -0.034 0.000 1.000 796 K CA 0.341 56.576 56.287 -0.088 0.000 1.012 796 K CB 0.432 32.731 32.500 -0.334 0.000 0.903 796 K HN 0.153 nan 8.250 nan 0.000 0.485 797 V N 6.629 126.507 119.914 -0.060 0.000 2.483 797 V HA 0.364 4.484 4.120 0.000 0.000 0.297 797 V C -0.369 175.675 176.094 -0.083 0.000 1.027 797 V CA -0.845 61.444 62.300 -0.019 0.000 0.855 797 V CB 1.463 33.280 31.823 -0.009 0.000 0.995 797 V HN 0.659 nan 8.190 nan 0.000 0.424 798 L N 5.307 126.490 121.223 -0.066 0.000 2.346 798 L HA 0.726 5.066 4.340 0.000 0.000 0.274 798 L C -0.131 176.548 176.870 -0.320 0.000 1.007 798 L CA -0.741 53.961 54.840 -0.230 0.000 0.818 798 L CB 2.106 44.087 42.059 -0.130 0.000 1.284 798 L HN 0.504 nan 8.230 nan 0.000 0.424 799 R N 2.365 122.510 120.500 -0.591 0.000 2.561 799 R HA 0.700 5.040 4.340 0.000 0.000 0.297 799 R C -1.587 174.278 176.300 -0.724 0.000 0.969 799 R CA -0.521 55.311 56.100 -0.447 0.000 0.879 799 R CB 2.076 32.236 30.300 -0.232 0.000 1.178 799 R HN 0.345 nan 8.270 nan 0.000 0.445 800 F N 0.719 120.624 119.950 -0.074 0.000 2.620 800 F HA 0.554 5.081 4.527 0.000 0.000 0.320 800 F C -0.118 175.416 175.800 -0.444 0.000 1.069 800 F CA -1.004 56.836 58.000 -0.266 0.000 0.953 800 F CB 2.269 41.054 39.000 -0.358 0.000 1.322 800 F HN 0.133 nan 8.300 nan 0.000 0.479 801 K N 1.813 121.954 120.400 -0.432 0.000 2.588 801 K HA 0.580 4.900 4.320 0.000 0.000 0.250 801 K C -2.197 174.197 176.600 -0.343 0.000 0.972 801 K CA -0.354 55.716 56.287 -0.360 0.000 0.821 801 K CB 1.353 33.785 32.500 -0.114 0.000 1.249 801 K HN 0.582 nan 8.250 nan 0.000 0.442 802 F N 1.717 121.780 119.950 0.189 0.000 2.563 802 F HA 0.625 5.152 4.527 0.000 0.000 0.316 802 F C 0.459 176.329 175.800 0.118 0.000 1.076 802 F CA -1.388 56.697 58.000 0.143 0.000 0.921 802 F CB 1.892 40.982 39.000 0.150 0.000 1.209 802 F HN 0.491 nan 8.300 nan 0.000 0.462 803 A N 1.729 124.722 122.820 0.288 0.000 2.386 803 A HA 0.540 4.860 4.320 0.000 0.000 0.248 803 A C 0.552 178.252 177.584 0.194 0.000 1.082 803 A CA -0.204 51.945 52.037 0.186 0.000 0.789 803 A CB 0.093 19.169 19.000 0.127 0.000 1.025 803 A HN 0.968 nan 8.150 nan 0.000 0.490 804 I N -2.647 118.026 120.570 0.171 0.000 4.730 804 I HA 0.496 4.666 4.170 0.000 0.000 0.332 804 I C 0.384 176.574 176.117 0.122 0.000 1.299 804 I CA -0.171 61.240 61.300 0.185 0.000 1.294 804 I CB 0.326 38.482 38.000 0.259 0.000 1.317 804 I HN 0.552 nan 8.210 nan 0.000 0.457 805 R N 1.017 121.558 120.500 0.070 0.000 2.604 805 R HA 0.303 4.643 4.340 0.000 0.000 0.261 805 R C -0.086 176.178 176.300 -0.060 0.000 1.080 805 R CA 0.430 56.487 56.100 -0.071 0.000 0.917 805 R CB 1.523 31.658 30.300 -0.276 0.000 1.252 805 R HN 0.182 nan 8.270 nan 0.000 0.456 806 T N -1.827 112.672 114.554 -0.092 0.000 3.069 806 T HA 0.140 4.490 4.350 0.000 0.000 0.252 806 T C 0.404 175.054 174.700 -0.083 0.000 1.053 806 T CA 0.565 62.629 62.100 -0.060 0.000 0.964 806 T CB 0.040 68.883 68.868 -0.042 0.000 1.005 806 T HN 0.604 nan 8.240 nan 0.000 0.532 807 T N -0.775 113.688 114.554 -0.150 0.000 2.901 807 T HA 0.683 5.033 4.350 0.000 0.000 0.293 807 T C -3.393 171.187 174.700 -0.200 0.000 1.084 807 T CA -2.182 59.828 62.100 -0.150 0.000 1.008 807 T CB 1.581 70.353 68.868 -0.161 0.000 1.170 807 T HN -0.199 nan 8.240 nan 0.000 0.509 808 P HA 0.206 nan 4.420 nan 0.000 0.269 808 P C -0.797 176.433 177.300 -0.118 0.000 1.209 808 P CA -0.360 62.705 63.100 -0.058 0.000 0.776 808 P CB 0.261 31.961 31.700 -0.000 0.000 0.876 809 W N 1.665 122.963 121.300 -0.003 0.000 2.210 809 W HA 0.357 5.017 4.660 0.000 0.000 0.330 809 W C 1.542 178.055 176.519 -0.010 0.000 1.334 809 W CA 1.611 58.954 57.345 -0.003 0.000 1.227 809 W CB -0.187 29.274 29.460 0.002 0.000 1.178 809 W HN 0.750 nan 8.180 nan 0.000 0.560 810 G N 1.035 109.940 108.800 0.176 0.000 2.143 810 G HA2 -0.361 3.599 3.960 0.000 0.000 0.248 810 G HA3 -0.361 3.599 3.960 0.000 0.000 0.248 810 G C 0.836 175.747 174.900 0.019 0.000 0.991 810 G CA 0.548 45.707 45.100 0.099 0.000 0.689 810 G HN 0.828 nan 8.290 nan 0.000 0.522 811 S N -0.998 114.685 115.700 -0.028 0.000 2.540 811 S HA 0.471 4.941 4.470 0.000 0.000 0.218 811 S C 0.946 175.497 174.600 -0.083 0.000 0.977 811 S CA -0.200 57.969 58.200 -0.052 0.000 0.918 811 S CB 0.262 63.426 63.200 -0.061 0.000 0.806 811 S HN 0.493 nan 8.310 nan 0.000 0.496 812 I N 2.452 122.964 120.570 -0.098 0.000 2.618 812 I HA 0.084 4.254 4.170 0.000 0.000 0.284 812 I C 0.216 176.244 176.117 -0.147 0.000 1.146 812 I CA 0.323 61.546 61.300 -0.128 0.000 1.425 812 I CB 0.603 38.522 38.000 -0.135 0.000 1.383 812 I HN 0.264 nan 8.210 nan 0.000 0.562 813 Q N 8.586 128.280 119.800 -0.178 0.000 2.508 813 Q HA 0.220 4.560 4.340 0.000 0.000 0.247 813 Q C -1.487 174.307 176.000 -0.343 0.000 1.047 813 Q CA -1.721 53.954 55.803 -0.212 0.000 0.783 813 Q CB 1.357 30.001 28.738 -0.158 0.000 1.172 813 Q HN 0.477 nan 8.270 nan 0.000 0.515 814 P HA -0.227 nan 4.420 nan 0.000 0.219 814 P C 0.146 176.862 177.300 -0.972 0.000 1.158 814 P CA 1.725 64.341 63.100 -0.808 0.000 0.895 814 P CB 0.110 31.096 31.700 -1.191 0.000 0.792 815 F N -0.661 119.041 119.950 -0.414 0.000 2.855 815 F HA 0.298 4.825 4.527 0.000 0.000 0.317 815 F C 0.899 176.231 175.800 -0.781 0.000 1.169 815 F CA -0.978 56.535 58.000 -0.812 0.000 1.299 815 F CB -0.127 38.722 39.000 -0.252 0.000 0.962 815 F HN -0.135 nan 8.300 nan 0.000 0.506 816 E N 1.306 121.204 120.200 -0.503 0.000 2.585 816 E HA 0.171 4.521 4.350 0.000 0.000 0.252 816 E C 1.382 177.886 176.600 -0.160 0.000 0.981 816 E CA 1.034 57.281 56.400 -0.254 0.000 0.943 816 E CB 0.310 29.895 29.700 -0.191 0.000 0.923 816 E HN 0.683 nan 8.360 nan 0.000 0.486 817 G N 4.125 112.930 108.800 0.009 0.000 2.184 817 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 817 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 817 G C -0.032 175.061 174.900 0.322 0.000 0.975 817 G CA 0.129 45.312 45.100 0.137 0.000 0.642 817 G HN 0.471 nan 8.290 nan 0.000 0.536 818 F N 2.545 122.541 119.950 0.077 0.000 2.418 818 F HA 0.477 5.004 4.527 0.000 0.000 0.341 818 F C -0.493 175.324 175.800 0.028 0.000 1.120 818 F CA -2.755 55.282 58.000 0.061 0.000 1.232 818 F CB 0.098 39.154 39.000 0.094 0.000 1.175 818 F HN -0.010 nan 8.300 nan 0.000 0.569 819 P HA 0.138 nan 4.420 nan 0.000 0.276 819 P C -0.500 176.832 177.300 0.053 0.000 1.252 819 P CA -0.446 62.699 63.100 0.076 0.000 0.802 819 P CB 0.959 32.670 31.700 0.019 0.000 1.035 820 E N 1.452 121.666 120.200 0.024 0.000 2.383 820 E HA 0.180 4.531 4.350 0.000 0.000 0.264 820 E C -1.624 174.956 176.600 -0.034 0.000 1.050 820 E CA -1.235 55.163 56.400 -0.004 0.000 0.896 820 E CB -0.370 29.328 29.700 -0.003 0.000 0.982 820 E HN 0.428 nan 8.360 nan 0.000 0.424 821 P HA 0.099 nan 4.420 nan 0.000 0.274 821 P C -0.471 176.797 177.300 -0.054 0.000 1.237 821 P CA -0.215 62.841 63.100 -0.073 0.000 0.793 821 P CB 0.713 32.355 31.700 -0.097 0.000 0.977 822 T N -3.069 111.452 114.554 -0.055 0.000 2.896 822 T HA 0.285 4.635 4.350 0.000 0.000 0.297 822 T C 0.901 175.574 174.700 -0.045 0.000 1.108 822 T CA -0.755 61.319 62.100 -0.044 0.000 1.004 822 T CB 1.729 70.573 68.868 -0.040 0.000 1.159 822 T HN 0.345 nan 8.240 nan 0.000 0.499 823 E N 0.162 120.340 120.200 -0.036 0.000 2.153 823 E HA -0.182 4.168 4.350 0.000 0.000 0.194 823 E C 1.643 178.220 176.600 -0.038 0.000 0.988 823 E CA 1.275 57.655 56.400 -0.034 0.000 0.811 823 E CB 0.023 29.707 29.700 -0.027 0.000 0.746 823 E HN 0.787 nan 8.360 nan 0.000 0.466 824 E N 1.004 121.181 120.200 -0.039 0.000 2.072 824 E HA -0.125 4.225 4.350 0.000 0.000 0.191 824 E C 1.856 178.423 176.600 -0.055 0.000 0.985 824 E CA 1.347 57.722 56.400 -0.042 0.000 0.801 824 E CB -0.205 29.472 29.700 -0.039 0.000 0.750 824 E HN 0.214 nan 8.360 nan 0.000 0.452 825 A N 0.396 123.178 122.820 -0.063 0.000 2.019 825 A HA -0.105 4.215 4.320 0.000 0.000 0.219 825 A C 2.110 179.644 177.584 -0.083 0.000 1.164 825 A CA 1.283 53.271 52.037 -0.082 0.000 0.644 825 A CB -0.684 18.264 19.000 -0.087 0.000 0.805 825 A HN 0.388 nan 8.150 nan 0.000 0.449 826 L N -0.368 120.815 121.223 -0.067 0.000 2.191 826 L HA -0.086 4.254 4.340 0.000 0.000 0.212 826 L C 1.812 178.648 176.870 -0.057 0.000 1.103 826 L CA 1.946 56.750 54.840 -0.060 0.000 0.769 826 L CB -0.358 41.672 42.059 -0.047 0.000 0.908 826 L HN 0.328 nan 8.230 nan 0.000 0.438 827 K N -0.756 119.610 120.400 -0.057 0.000 2.426 827 K HA 0.102 4.422 4.320 0.000 0.000 0.193 827 K C 1.016 177.576 176.600 -0.067 0.000 1.028 827 K CA 0.484 56.740 56.287 -0.052 0.000 1.047 827 K CB 0.050 32.524 32.500 -0.043 0.000 0.821 827 K HN 0.521 nan 8.250 nan 0.000 0.513 828 S N 0.233 115.877 115.700 -0.093 0.000 2.694 828 S HA 0.170 4.640 4.470 0.000 0.000 0.278 828 S C 0.835 175.343 174.600 -0.152 0.000 1.152 828 S CA -0.697 57.425 58.200 -0.131 0.000 1.010 828 S CB 1.080 64.177 63.200 -0.172 0.000 1.104 828 S HN -0.036 nan 8.310 nan 0.000 0.547 829 E N -0.013 120.050 120.200 -0.228 0.000 2.489 829 E HA 0.248 4.598 4.350 0.000 0.000 0.193 829 E C 0.004 176.410 176.600 -0.324 0.000 1.057 829 E CA -0.005 56.261 56.400 -0.222 0.000 0.866 829 E CB -0.302 29.290 29.700 -0.180 0.000 0.916 829 E HN 0.535 nan 8.360 nan 0.000 0.500 830 L N 1.773 122.750 121.223 -0.410 0.000 2.410 830 L HA 0.150 4.490 4.340 0.000 0.000 0.273 830 L C 0.657 177.423 176.870 -0.174 0.000 1.152 830 L CA -0.043 54.582 54.840 -0.358 0.000 0.855 830 L CB 0.312 42.164 42.059 -0.344 0.000 1.129 830 L HN -0.151 nan 8.230 nan 0.000 0.463 831 L N 2.321 123.482 121.223 -0.103 0.000 2.416 831 L HA 0.535 4.875 4.340 0.000 0.000 0.263 831 L C 0.746 177.545 176.870 -0.117 0.000 1.065 831 L CA -0.843 53.961 54.840 -0.061 0.000 0.798 831 L CB 0.989 43.054 42.059 0.009 0.000 1.267 831 L HN 0.688 nan 8.230 nan 0.000 0.467 832 A N 0.385 123.151 122.820 -0.091 0.000 2.566 832 A HA 0.367 4.687 4.320 0.000 0.000 0.245 832 A C 1.142 178.404 177.584 -0.538 0.000 1.056 832 A CA 0.762 52.685 52.037 -0.189 0.000 0.757 832 A CB -0.642 18.421 19.000 0.104 0.000 0.979 832 A HN 1.108 nan 8.150 nan 0.000 0.508 833 G N 1.735 109.881 108.800 -1.090 0.000 2.225 833 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 833 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 833 G C 0.101 174.715 174.900 -0.477 0.000 0.988 833 G CA 0.553 44.851 45.100 -1.337 0.000 0.625 833 G HN 0.882 nan 8.290 nan 0.000 0.527 834 E N 1.143 121.172 120.200 -0.286 0.000 2.349 834 E HA 0.358 4.708 4.350 0.000 0.000 0.265 834 E C -1.464 175.075 176.600 -0.101 0.000 1.064 834 E CA -1.318 55.017 56.400 -0.107 0.000 0.886 834 E CB 1.485 31.175 29.700 -0.017 0.000 1.036 834 E HN 0.181 nan 8.360 nan 0.000 0.413 835 P HA 0.019 nan 4.420 nan 0.000 0.255 835 P C 0.176 177.499 177.300 0.038 0.000 1.248 835 P CA 0.447 63.601 63.100 0.090 0.000 0.807 835 P CB 0.470 32.275 31.700 0.176 0.000 1.150 836 E N 1.421 121.615 120.200 -0.010 0.000 2.049 836 E HA -0.196 4.154 4.350 0.000 0.000 0.198 836 E C 2.074 178.684 176.600 0.016 0.000 1.007 836 E CA 1.695 58.095 56.400 -0.001 0.000 0.809 836 E CB -1.179 28.513 29.700 -0.013 0.000 0.749 836 E HN 0.423 nan 8.360 nan 0.000 0.450 837 I N -1.371 119.202 120.570 0.004 0.000 2.700 837 I HA -0.142 4.028 4.170 0.000 0.000 0.261 837 I C 1.866 178.008 176.117 0.042 0.000 1.219 837 I CA 1.151 62.478 61.300 0.045 0.000 1.463 837 I CB -0.361 37.679 38.000 0.068 0.000 1.092 837 I HN 0.016 nan 8.210 nan 0.000 0.452 838 I N 1.875 122.466 120.570 0.034 0.000 2.676 838 I HA 0.007 4.177 4.170 0.000 0.000 0.259 838 I C 2.054 178.180 176.117 0.014 0.000 1.194 838 I CA 1.154 62.469 61.300 0.025 0.000 1.473 838 I CB -0.567 37.447 38.000 0.023 0.000 1.096 838 I HN 0.595 nan 8.210 nan 0.000 0.443 839 G N 1.230 110.042 108.800 0.019 0.000 2.199 839 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 839 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 839 G C 0.551 175.455 174.900 0.007 0.000 0.982 839 G CA 0.426 45.535 45.100 0.014 0.000 0.632 839 G HN 0.442 nan 8.290 nan 0.000 0.529 840 T N -0.929 113.627 114.554 0.004 0.000 2.847 840 T HA 0.595 4.945 4.350 0.000 0.000 0.279 840 T C 1.747 176.452 174.700 0.009 0.000 0.984 840 T CA 0.787 62.885 62.100 -0.003 0.000 0.988 840 T CB 1.490 70.345 68.868 -0.022 0.000 1.040 840 T HN 1.053 nan 8.240 nan 0.000 0.528 841 S N -0.712 114.992 115.700 0.006 0.000 2.515 841 S HA 0.084 4.554 4.470 0.000 0.000 0.231 841 S C 0.432 175.046 174.600 0.023 0.000 0.987 841 S CA 0.238 58.446 58.200 0.012 0.000 0.936 841 S CB -0.853 62.351 63.200 0.007 0.000 0.766 841 S HN 0.995 nan 8.310 nan 0.000 0.528 842 E N -1.050 119.169 120.200 0.032 0.000 2.422 842 E HA 0.393 4.743 4.350 0.000 0.000 0.280 842 E C -1.237 175.424 176.600 0.101 0.000 1.091 842 E CA -1.173 55.266 56.400 0.065 0.000 0.849 842 E CB -0.184 29.549 29.700 0.056 0.000 1.353 842 E HN -0.028 nan 8.360 nan 0.000 0.449 843 F N 2.088 122.026 119.950 -0.020 0.000 2.602 843 F HA 0.215 4.742 4.527 0.000 0.000 0.385 843 F C -2.044 173.747 175.800 -0.016 0.000 1.063 843 F CA -1.383 56.604 58.000 -0.021 0.000 1.233 843 F CB 0.347 39.332 39.000 -0.024 0.000 1.067 843 F HN 0.257 nan 8.300 nan 0.000 0.564 844 P HA -0.019 nan 4.420 nan 0.000 0.261 844 P C -1.056 175.999 177.300 -0.408 0.000 1.183 844 P CA 0.284 63.125 63.100 -0.433 0.000 0.761 844 P CB 0.421 31.854 31.700 -0.446 0.000 0.785 845 Q N 1.580 121.270 119.800 -0.182 0.000 2.235 845 Q HA 0.550 4.890 4.340 0.000 0.000 0.256 845 Q C -0.675 175.271 176.000 -0.090 0.000 0.951 845 Q CA -0.666 55.078 55.803 -0.099 0.000 0.890 845 Q CB 2.502 31.219 28.738 -0.035 0.000 1.279 845 Q HN 0.209 nan 8.270 nan 0.000 0.444 846 V N 1.995 121.872 119.914 -0.061 0.000 2.638 846 V HA 0.315 4.435 4.120 0.000 0.000 0.306 846 V C -0.869 175.211 176.094 -0.024 0.000 1.052 846 V CA -0.830 61.442 62.300 -0.047 0.000 0.885 846 V CB 1.748 33.541 31.823 -0.051 0.000 0.999 846 V HN 0.639 nan 8.190 nan 0.000 0.424 847 K N 5.742 126.129 120.400 -0.021 0.000 2.412 847 K HA 0.259 4.579 4.320 0.000 0.000 0.284 847 K C -0.274 176.321 176.600 -0.008 0.000 1.046 847 K CA -0.005 56.275 56.287 -0.012 0.000 0.999 847 K CB 0.585 33.078 32.500 -0.012 0.000 0.941 847 K HN 0.550 nan 8.250 nan 0.000 0.474 848 K N 2.504 122.902 120.400 -0.003 0.000 2.185 848 K HA 0.048 4.368 4.320 0.000 0.000 0.271 848 K C -0.029 176.569 176.600 -0.002 0.000 1.013 848 K CA -0.569 55.718 56.287 -0.001 0.000 0.943 848 K CB 0.742 33.244 32.500 0.003 0.000 0.998 848 K HN 0.263 nan 8.250 nan 0.000 0.468 849 K N 2.227 122.626 120.400 -0.002 0.000 2.472 849 K HA 0.014 4.334 4.320 0.000 0.000 0.280 849 K C -0.269 176.330 176.600 -0.001 0.000 1.028 849 K CA 0.171 56.457 56.287 -0.002 0.000 1.045 849 K CB 0.288 32.787 32.500 -0.002 0.000 0.902 849 K HN 0.609 nan 8.250 nan 0.000 0.478 850 A N 0.000 122.819 122.820 -0.002 0.000 2.254 850 A HA 0.000 4.320 4.320 0.000 0.000 0.244 850 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 850 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 850 A HN 0.000 nan 8.150 nan 0.000 0.486