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 2zvf_1_C DATA FIRST_RESID 739 DATA SEQUENCE AAIEAVEEXE RLLREASSIL RVEPAKLPKT VERFFEEWKD QRKEIERLKS DATA SEQUENCE VIADLWADIL XERAEEFDSX KVVAEVVDAD XQALQKLAER LAEKGAVGCL DATA SEQUENCE XAKGEGKVFV VTFSGQKYDA RELLREIGRV AKGSGGGRKD VAQGAVQQLL DATA SEQUENCE DREEXLDVIF RFLSEH 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 739 A HA 0.000 nan 4.320 nan 0.000 0.244 739 A C 0.000 177.581 177.584 -0.005 0.000 1.274 739 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 739 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 740 A N 1.257 124.074 122.820 -0.005 0.000 3.019 740 A HA 0.511 4.831 4.320 0.000 0.000 0.262 740 A C 1.173 178.753 177.584 -0.007 0.000 1.509 740 A CA 0.424 52.457 52.037 -0.006 0.000 1.159 740 A CB -1.487 17.509 19.000 -0.006 0.000 1.042 740 A HN 1.224 nan 8.150 nan 0.000 0.641 741 I N -2.602 117.964 120.570 -0.006 0.000 3.419 741 I HA -0.012 4.158 4.170 0.000 0.000 0.286 741 I C 1.516 177.628 176.117 -0.007 0.000 1.268 741 I CA 0.978 62.274 61.300 -0.007 0.000 1.414 741 I CB -0.166 37.831 38.000 -0.006 0.000 1.074 741 I HN 0.499 nan 8.210 nan 0.000 0.457 742 E N 2.232 122.428 120.200 -0.007 0.000 2.478 742 E HA -0.033 4.317 4.350 0.000 0.000 0.198 742 E C 1.984 178.579 176.600 -0.009 0.000 1.046 742 E CA 0.820 57.216 56.400 -0.007 0.000 0.870 742 E CB -0.115 29.581 29.700 -0.007 0.000 0.818 742 E HN 0.604 nan 8.360 nan 0.000 0.527 743 A N 1.669 124.484 122.820 -0.009 0.000 1.872 743 A HA -0.069 4.251 4.320 0.000 0.000 0.214 743 A C 2.475 180.053 177.584 -0.011 0.000 1.187 743 A CA 1.094 53.126 52.037 -0.010 0.000 0.614 743 A CB -0.723 18.271 19.000 -0.010 0.000 0.826 743 A HN 0.175 nan 8.150 nan 0.000 0.442 744 V N 0.714 120.622 119.914 -0.010 0.000 2.332 744 V HA -0.275 3.845 4.120 0.000 0.000 0.248 744 V C 2.536 178.623 176.094 -0.011 0.000 1.055 744 V CA 2.197 64.491 62.300 -0.011 0.000 1.038 744 V CB -0.832 30.985 31.823 -0.010 0.000 0.651 744 V HN 0.544 nan 8.190 nan 0.000 0.450 745 E N 0.187 120.381 120.200 -0.010 0.000 2.021 745 E HA -0.216 4.134 4.350 0.000 0.000 0.200 745 E C 1.359 177.952 176.600 -0.012 0.000 1.015 745 E CA 1.104 57.498 56.400 -0.010 0.000 0.824 745 E CB -0.304 29.391 29.700 -0.009 0.000 0.762 745 E HN 0.687 nan 8.360 nan 0.000 0.454 749 R N 1.947 122.437 120.500 -0.016 0.000 2.122 749 R HA -0.155 4.185 4.340 0.000 0.000 0.236 749 R C 2.257 178.546 176.300 -0.019 0.000 1.129 749 R CA 1.740 57.830 56.100 -0.016 0.000 0.925 749 R CB -0.740 29.552 30.300 -0.014 0.000 0.850 749 R HN 0.172 nan 8.270 nan 0.000 0.431 750 L N 0.594 121.805 121.223 -0.021 0.000 1.944 750 L HA -0.275 4.065 4.340 0.000 0.000 0.218 750 L C 2.690 179.543 176.870 -0.028 0.000 1.075 750 L CA 1.367 56.192 54.840 -0.025 0.000 0.767 750 L CB -0.791 41.252 42.059 -0.025 0.000 0.890 750 L HN 0.343 nan 8.230 nan 0.000 0.434 751 L N 0.135 121.341 121.223 -0.028 0.000 2.089 751 L HA -0.305 4.035 4.340 0.000 0.000 0.213 751 L C 2.738 179.589 176.870 -0.031 0.000 1.079 751 L CA 1.931 56.753 54.840 -0.030 0.000 0.758 751 L CB -0.656 41.387 42.059 -0.027 0.000 0.891 751 L HN 0.384 nan 8.230 nan 0.000 0.433 752 R N -0.174 120.310 120.500 -0.026 0.000 2.061 752 R HA -0.177 4.163 4.340 0.000 0.000 0.230 752 R C 2.124 178.408 176.300 -0.028 0.000 1.140 752 R CA 1.778 57.863 56.100 -0.025 0.000 0.940 752 R CB -0.142 30.146 30.300 -0.020 0.000 0.839 752 R HN 0.493 nan 8.270 nan 0.000 0.429 753 E N 0.267 120.451 120.200 -0.026 0.000 2.013 753 E HA -0.261 4.089 4.350 0.000 0.000 0.202 753 E C 2.044 178.623 176.600 -0.035 0.000 1.018 753 E CA 1.475 57.859 56.400 -0.026 0.000 0.834 753 E CB -0.376 29.310 29.700 -0.023 0.000 0.770 753 E HN 0.469 nan 8.360 nan 0.000 0.459 754 A N 1.181 123.977 122.820 -0.040 0.000 1.903 754 A HA -0.305 4.015 4.320 0.000 0.000 0.219 754 A C 2.332 179.877 177.584 -0.065 0.000 1.191 754 A CA 2.304 54.310 52.037 -0.052 0.000 0.638 754 A CB -0.964 18.003 19.000 -0.054 0.000 0.823 754 A HN 0.258 nan 8.150 nan 0.000 0.451 755 S N -1.198 114.467 115.700 -0.058 0.000 2.399 755 S HA -0.139 4.331 4.470 0.000 0.000 0.231 755 S C 2.291 176.854 174.600 -0.063 0.000 1.022 755 S CA 1.872 60.034 58.200 -0.063 0.000 0.983 755 S CB -0.416 62.755 63.200 -0.048 0.000 0.803 755 S HN 0.663 nan 8.310 nan 0.000 0.480 756 S N 0.887 116.559 115.700 -0.048 0.000 2.345 756 S HA 0.061 4.531 4.470 0.000 0.000 0.219 756 S C 1.728 176.301 174.600 -0.046 0.000 1.031 756 S CA 1.176 59.352 58.200 -0.040 0.000 0.984 756 S CB -0.597 62.587 63.200 -0.027 0.000 0.874 756 S HN 0.624 nan 8.310 nan 0.000 0.451 757 I N 1.645 122.188 120.570 -0.046 0.000 2.576 757 I HA -0.166 4.004 4.170 0.000 0.000 0.263 757 I C 1.322 177.398 176.117 -0.069 0.000 1.183 757 I CA 0.845 62.120 61.300 -0.042 0.000 1.432 757 I CB -0.250 37.727 38.000 -0.040 0.000 1.100 757 I HN 0.346 nan 8.210 nan 0.000 0.452 758 L N -0.003 121.149 121.223 -0.119 0.000 2.766 758 L HA 0.215 4.555 4.340 0.000 0.000 0.242 758 L C 0.464 177.241 176.870 -0.154 0.000 1.136 758 L CA 0.202 54.911 54.840 -0.219 0.000 0.933 758 L CB -0.083 41.768 42.059 -0.347 0.000 1.241 758 L HN 0.281 nan 8.230 nan 0.000 0.522 759 R N 0.770 121.221 120.500 -0.082 0.000 3.267 759 R HA -0.132 4.208 4.340 0.000 0.000 0.254 759 R C -0.552 175.717 176.300 -0.053 0.000 0.993 759 R CA 0.607 56.680 56.100 -0.046 0.000 0.670 759 R CB -2.361 27.930 30.300 -0.015 0.000 1.125 759 R HN 0.257 nan 8.270 nan 0.000 0.434 760 V N -3.848 116.027 119.914 -0.064 0.000 3.188 760 V HA 0.493 4.613 4.120 0.000 0.000 0.305 760 V C 0.504 176.573 176.094 -0.043 0.000 1.232 760 V CA -1.334 60.933 62.300 -0.054 0.000 1.043 760 V CB 2.485 34.260 31.823 -0.079 0.000 1.068 760 V HN 0.169 nan 8.190 nan 0.000 0.439 761 E N 3.475 123.657 120.200 -0.031 0.000 2.417 761 E HA 0.133 4.484 4.350 0.000 0.000 0.261 761 E C -1.508 175.074 176.600 -0.031 0.000 1.000 761 E CA -1.045 55.340 56.400 -0.025 0.000 0.919 761 E CB 1.267 30.956 29.700 -0.017 0.000 0.955 761 E HN 0.621 nan 8.360 nan 0.000 0.455 762 P HA -0.290 nan 4.420 nan 0.000 0.217 762 P C 1.011 178.293 177.300 -0.030 0.000 1.148 762 P CA 1.560 64.641 63.100 -0.033 0.000 0.834 762 P CB 0.187 31.871 31.700 -0.027 0.000 0.783 763 A N 0.458 123.264 122.820 -0.023 0.000 1.978 763 A HA -0.176 4.144 4.320 0.000 0.000 0.220 763 A C 2.048 179.620 177.584 -0.019 0.000 1.170 763 A CA 1.705 53.731 52.037 -0.018 0.000 0.636 763 A CB -0.986 18.006 19.000 -0.013 0.000 0.810 763 A HN 0.258 nan 8.150 nan 0.000 0.448 764 K N -0.789 119.597 120.400 -0.023 0.000 2.387 764 K HA 0.223 4.543 4.320 0.000 0.000 0.198 764 K C 1.320 177.897 176.600 -0.038 0.000 1.022 764 K CA -0.160 56.113 56.287 -0.023 0.000 1.128 764 K CB 0.075 32.563 32.500 -0.019 0.000 0.853 764 K HN 0.370 nan 8.250 nan 0.000 0.523 765 L N 2.290 123.486 121.223 -0.046 0.000 1.961 765 L HA -0.083 4.257 4.340 0.000 0.000 0.210 765 L C -1.203 175.634 176.870 -0.055 0.000 1.072 765 L CA 1.939 56.741 54.840 -0.063 0.000 0.749 765 L CB -0.935 41.089 42.059 -0.059 0.000 0.889 765 L HN -0.011 nan 8.230 nan 0.000 0.432 766 P HA -0.271 nan 4.420 nan 0.000 0.216 766 P C 1.501 178.793 177.300 -0.013 0.000 1.167 766 P CA 2.048 65.130 63.100 -0.030 0.000 0.914 766 P CB -0.160 31.525 31.700 -0.024 0.000 0.793 767 K N -0.976 119.422 120.400 -0.004 0.000 2.044 767 K HA -0.153 4.167 4.320 0.000 0.000 0.210 767 K C 1.808 178.431 176.600 0.038 0.000 1.049 767 K CA 2.260 58.559 56.287 0.019 0.000 0.927 767 K CB -0.649 31.862 32.500 0.019 0.000 0.713 767 K HN 0.097 nan 8.250 nan 0.000 0.443 768 T N 0.567 115.123 114.554 0.002 0.000 2.812 768 T HA -0.077 4.273 4.350 0.000 0.000 0.264 768 T C 1.883 176.584 174.700 0.002 0.000 1.042 768 T CA 1.217 63.310 62.100 -0.011 0.000 1.140 768 T CB -0.138 68.636 68.868 -0.157 0.000 0.870 768 T HN 0.010 nan 8.240 nan 0.000 0.445 769 V N 1.684 121.578 119.914 -0.033 0.000 2.453 769 V HA -0.199 3.921 4.120 0.000 0.000 0.252 769 V C 2.580 178.746 176.094 0.119 0.000 1.068 769 V CA 1.940 64.241 62.300 0.002 0.000 1.070 769 V CB -0.648 31.148 31.823 -0.043 0.000 0.664 769 V HN 0.426 nan 8.190 nan 0.000 0.461 770 E N 0.784 121.050 120.200 0.110 0.000 2.001 770 E HA -0.195 4.155 4.350 0.000 0.000 0.193 770 E C 2.438 179.188 176.600 0.249 0.000 0.994 770 E CA 1.334 57.834 56.400 0.167 0.000 0.815 770 E CB -0.476 29.288 29.700 0.108 0.000 0.770 770 E HN 0.236 nan 8.360 nan 0.000 0.453 771 R N -0.490 120.139 120.500 0.216 0.000 2.133 771 R HA -0.208 4.132 4.340 0.000 0.000 0.245 771 R C 2.346 178.835 176.300 0.316 0.000 1.137 771 R CA 2.056 58.300 56.100 0.241 0.000 0.947 771 R CB -0.953 29.498 30.300 0.251 0.000 0.865 771 R HN 0.288 nan 8.270 nan 0.000 0.437 772 F N -0.210 119.804 119.950 0.105 0.000 2.102 772 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 772 F C 2.333 178.228 175.800 0.158 0.000 1.105 772 F CA 1.292 59.360 58.000 0.114 0.000 1.239 772 F CB -1.116 37.942 39.000 0.097 0.000 0.991 772 F HN 0.055 nan 8.300 nan 0.000 0.474 773 F N 1.020 121.115 119.950 0.241 0.000 2.161 773 F HA -0.230 4.297 4.527 0.000 0.000 0.300 773 F C 2.376 178.306 175.800 0.217 0.000 1.089 773 F CA 1.594 59.683 58.000 0.149 0.000 1.282 773 F CB -0.193 38.833 39.000 0.044 0.000 1.010 773 F HN -0.113 nan 8.300 nan 0.000 0.485 774 E N 0.787 121.052 120.200 0.110 0.000 2.017 774 E HA -0.228 4.122 4.350 0.000 0.000 0.193 774 E C 2.127 178.701 176.600 -0.044 0.000 0.997 774 E CA 1.776 58.176 56.400 -0.001 0.000 0.804 774 E CB -0.618 29.141 29.700 0.099 0.000 0.757 774 E HN 0.610 nan 8.360 nan 0.000 0.448 775 E N -0.113 120.089 120.200 0.004 0.000 2.130 775 E HA -0.228 4.122 4.350 0.000 0.000 0.196 775 E C 1.882 178.461 176.600 -0.034 0.000 0.998 775 E CA 1.162 57.536 56.400 -0.043 0.000 0.806 775 E CB -0.372 29.268 29.700 -0.100 0.000 0.738 775 E HN 0.320 nan 8.360 nan 0.000 0.459 776 W N 2.128 123.302 121.300 -0.210 0.000 2.333 776 W HA -0.220 4.440 4.660 -0.000 0.000 0.316 776 W C 1.944 178.317 176.519 -0.243 0.000 1.215 776 W CA 1.806 59.025 57.345 -0.211 0.000 1.278 776 W CB 0.001 29.323 29.460 -0.229 0.000 1.154 776 W HN -0.160 nan 8.180 nan 0.000 0.486 777 K N -0.203 120.163 120.400 -0.056 0.000 2.147 777 K HA -0.176 4.144 4.320 0.000 0.000 0.205 777 K C 1.602 178.067 176.600 -0.226 0.000 1.049 777 K CA 1.629 57.799 56.287 -0.196 0.000 0.936 777 K CB -0.419 32.007 32.500 -0.124 0.000 0.722 777 K HN 0.238 nan 8.250 nan 0.000 0.446 778 D N 1.046 121.347 120.400 -0.164 0.000 2.085 778 D HA -0.143 4.497 4.640 0.000 0.000 0.199 778 D C 2.012 178.206 176.300 -0.176 0.000 0.981 778 D CA 1.148 55.066 54.000 -0.136 0.000 0.834 778 D CB -0.197 40.547 40.800 -0.093 0.000 0.992 778 D HN 0.194 nan 8.370 nan 0.000 0.457 779 Q N 0.449 120.127 119.800 -0.202 0.000 2.133 779 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 779 Q C 2.320 178.157 176.000 -0.273 0.000 0.991 779 Q CA 1.285 56.958 55.803 -0.217 0.000 0.867 779 Q CB 0.092 28.697 28.738 -0.221 0.000 0.911 779 Q HN 0.172 nan 8.270 nan 0.000 0.417 780 R N 0.521 120.775 120.500 -0.410 0.000 2.097 780 R HA -0.174 4.166 4.340 0.000 0.000 0.236 780 R C 2.217 178.366 176.300 -0.252 0.000 1.135 780 R CA 1.496 57.342 56.100 -0.422 0.000 0.934 780 R CB -0.483 29.457 30.300 -0.600 0.000 0.846 780 R HN 0.214 nan 8.270 nan 0.000 0.431 781 K N 0.565 120.839 120.400 -0.211 0.000 2.103 781 K HA -0.233 4.087 4.320 0.000 0.000 0.207 781 K C 2.047 178.578 176.600 -0.116 0.000 1.048 781 K CA 1.764 57.969 56.287 -0.137 0.000 0.930 781 K CB -0.039 32.395 32.500 -0.110 0.000 0.716 781 K HN 0.013 nan 8.250 nan 0.000 0.444 782 E N 1.218 121.342 120.200 -0.126 0.000 2.023 782 E HA -0.210 4.140 4.350 0.000 0.000 0.196 782 E C 1.762 178.303 176.600 -0.097 0.000 1.003 782 E CA 1.962 58.300 56.400 -0.104 0.000 0.809 782 E CB -0.330 29.305 29.700 -0.109 0.000 0.755 782 E HN 0.401 nan 8.360 nan 0.000 0.449 783 I N -0.166 120.335 120.570 -0.114 0.000 2.335 783 I HA -0.135 4.035 4.170 0.000 0.000 0.251 783 I C 2.149 178.217 176.117 -0.081 0.000 1.129 783 I CA 1.764 63.005 61.300 -0.097 0.000 1.402 783 I CB -0.874 37.060 38.000 -0.110 0.000 1.069 783 I HN 0.033 nan 8.210 nan 0.000 0.424 784 E N 1.455 121.603 120.200 -0.087 0.000 2.047 784 E HA -0.171 4.179 4.350 0.000 0.000 0.191 784 E C 2.379 178.946 176.600 -0.054 0.000 0.987 784 E CA 1.378 57.737 56.400 -0.068 0.000 0.799 784 E CB -0.261 29.395 29.700 -0.073 0.000 0.752 784 E HN 0.471 nan 8.360 nan 0.000 0.449 785 R N -0.266 120.200 120.500 -0.057 0.000 2.070 785 R HA -0.087 4.253 4.340 0.000 0.000 0.232 785 R C 2.591 178.866 176.300 -0.042 0.000 1.138 785 R CA 1.563 57.636 56.100 -0.046 0.000 0.936 785 R CB -0.577 29.694 30.300 -0.048 0.000 0.839 785 R HN 0.253 nan 8.270 nan 0.000 0.429 786 L N 0.814 122.007 121.223 -0.050 0.000 2.043 786 L HA -0.277 4.063 4.340 0.000 0.000 0.212 786 L C 2.479 179.322 176.870 -0.044 0.000 1.075 786 L CA 1.692 56.502 54.840 -0.050 0.000 0.752 786 L CB -0.426 41.597 42.059 -0.059 0.000 0.891 786 L HN 0.238 nan 8.230 nan 0.000 0.432 787 K N -0.656 119.719 120.400 -0.041 0.000 1.991 787 K HA -0.209 4.111 4.320 0.000 0.000 0.212 787 K C 2.374 178.969 176.600 -0.009 0.000 1.049 787 K CA 1.782 58.053 56.287 -0.027 0.000 0.932 787 K CB -0.398 32.088 32.500 -0.023 0.000 0.717 787 K HN 0.119 nan 8.250 nan 0.000 0.441 788 S N 0.701 116.394 115.700 -0.012 0.000 2.369 788 S HA -0.186 4.284 4.470 0.000 0.000 0.225 788 S C 2.050 176.652 174.600 0.003 0.000 1.043 788 S CA 1.686 59.884 58.200 -0.002 0.000 1.074 788 S CB -0.423 62.769 63.200 -0.012 0.000 0.962 788 S HN 0.141 nan 8.310 nan 0.000 0.433 789 V N 2.278 122.185 119.914 -0.012 0.000 2.277 789 V HA -0.282 3.838 4.120 0.000 0.000 0.253 789 V C 2.236 178.327 176.094 -0.006 0.000 1.067 789 V CA 2.415 64.707 62.300 -0.013 0.000 1.047 789 V CB -0.761 31.046 31.823 -0.028 0.000 0.649 789 V HN 0.550 nan 8.190 nan 0.000 0.447 790 I N -0.024 120.535 120.570 -0.018 0.000 2.127 790 I HA -0.273 3.897 4.170 0.000 0.000 0.241 790 I C 2.707 178.870 176.117 0.078 0.000 1.075 790 I CA 1.608 62.888 61.300 -0.034 0.000 1.334 790 I CB -0.768 37.178 38.000 -0.089 0.000 1.040 790 I HN 0.327 nan 8.210 nan 0.000 0.405 791 A N 0.679 123.573 122.820 0.123 0.000 1.873 791 A HA -0.290 4.030 4.320 0.000 0.000 0.218 791 A C 2.050 179.716 177.584 0.135 0.000 1.193 791 A CA 2.296 54.447 52.037 0.190 0.000 0.629 791 A CB -0.817 18.244 19.000 0.101 0.000 0.826 791 A HN 0.404 nan 8.150 nan 0.000 0.447 792 D N -0.207 120.232 120.400 0.065 0.000 2.116 792 D HA -0.149 4.491 4.640 0.000 0.000 0.193 792 D C 1.864 178.199 176.300 0.058 0.000 0.998 792 D CA 1.449 55.472 54.000 0.038 0.000 0.836 792 D CB -0.274 40.535 40.800 0.014 0.000 0.951 792 D HN 0.454 nan 8.370 nan 0.000 0.449 793 L N -0.453 120.808 121.223 0.062 0.000 2.376 793 L HA -0.092 4.248 4.340 0.000 0.000 0.219 793 L C 2.258 179.212 176.870 0.139 0.000 1.133 793 L CA 0.119 54.994 54.840 0.059 0.000 0.816 793 L CB -0.025 42.038 42.059 0.007 0.000 0.933 793 L HN 0.148 nan 8.230 nan 0.000 0.449 794 W N 0.731 122.008 121.300 -0.038 0.000 2.441 794 W HA -0.031 4.629 4.660 0.000 0.000 0.302 794 W C 2.536 179.027 176.519 -0.047 0.000 1.191 794 W CA 1.134 58.456 57.345 -0.038 0.000 1.327 794 W CB -0.507 28.929 29.460 -0.040 0.000 1.128 794 W HN 0.106 nan 8.180 nan 0.000 0.522 795 A N 0.527 123.433 122.820 0.143 0.000 1.940 795 A HA -0.237 4.083 4.320 0.000 0.000 0.219 795 A C 1.756 179.342 177.584 0.004 0.000 1.176 795 A CA 2.210 54.229 52.037 -0.029 0.000 0.631 795 A CB -0.887 18.063 19.000 -0.084 0.000 0.814 795 A HN 0.288 nan 8.150 nan 0.000 0.446 796 D N 0.375 120.801 120.400 0.044 0.000 2.084 796 D HA -0.149 4.491 4.640 0.000 0.000 0.194 796 D C 1.853 178.183 176.300 0.051 0.000 0.990 796 D CA 1.522 55.544 54.000 0.036 0.000 0.826 796 D CB -0.547 40.275 40.800 0.036 0.000 0.971 796 D HN 0.548 nan 8.370 nan 0.000 0.453 797 I N 0.851 121.474 120.570 0.089 0.000 2.530 797 I HA -0.167 4.003 4.170 0.000 0.000 0.257 797 I C 1.553 177.720 176.117 0.083 0.000 1.179 797 I CA 0.265 61.622 61.300 0.095 0.000 1.440 797 I CB -0.236 37.847 38.000 0.139 0.000 1.087 797 I HN -0.058 nan 8.210 nan 0.000 0.440 801 R N 1.819 122.339 120.500 0.034 0.000 2.480 801 R HA 0.601 4.941 4.340 0.000 0.000 0.277 801 R C 0.246 176.566 176.300 0.034 0.000 1.008 801 R CA 0.044 56.164 56.100 0.034 0.000 1.090 801 R CB 0.577 30.898 30.300 0.033 0.000 1.234 801 R HN -0.039 nan 8.270 nan 0.000 0.549 802 A N 1.611 124.452 122.820 0.035 0.000 2.354 802 A HA 0.281 4.601 4.320 0.000 0.000 0.269 802 A C -0.036 177.578 177.584 0.051 0.000 1.109 802 A CA -0.503 51.555 52.037 0.035 0.000 0.800 802 A CB 0.598 19.621 19.000 0.039 0.000 1.045 802 A HN 0.225 nan 8.150 nan 0.000 0.489 803 E N 1.009 121.242 120.200 0.055 0.000 2.280 803 E HA 0.374 4.724 4.350 0.000 0.000 0.261 803 E C -0.535 176.154 176.600 0.148 0.000 1.088 803 E CA -0.279 56.195 56.400 0.123 0.000 0.915 803 E CB 0.951 30.775 29.700 0.208 0.000 1.141 803 E HN 0.683 nan 8.360 nan 0.000 0.433 804 E N 0.595 120.916 120.200 0.202 0.000 2.210 804 E HA 0.287 4.637 4.350 0.000 0.000 0.266 804 E C -1.157 175.624 176.600 0.300 0.000 0.883 804 E CA -0.562 55.963 56.400 0.208 0.000 0.761 804 E CB 1.376 31.152 29.700 0.128 0.000 1.156 804 E HN 0.197 nan 8.360 nan 0.000 0.412 805 F N 3.805 123.854 119.950 0.165 0.000 2.371 805 F HA 0.200 4.727 4.527 0.000 0.000 0.343 805 F C -0.712 175.148 175.800 0.100 0.000 1.150 805 F CA -0.712 57.394 58.000 0.177 0.000 1.220 805 F CB 0.056 39.200 39.000 0.240 0.000 1.475 805 F HN 0.392 nan 8.300 nan 0.000 0.521 806 D N 3.451 123.933 120.400 0.137 0.000 3.133 806 D HA -0.176 4.464 4.640 0.000 0.000 0.239 806 D C 0.040 176.432 176.300 0.153 0.000 1.136 806 D CA 1.396 55.469 54.000 0.121 0.000 0.898 806 D CB -0.700 40.186 40.800 0.142 0.000 0.959 806 D HN 0.680 nan 8.370 nan 0.000 0.415 810 V N -0.725 119.176 119.914 -0.022 0.000 2.716 810 V HA 0.802 4.922 4.120 0.000 0.000 0.304 810 V C -0.195 175.844 176.094 -0.091 0.000 1.053 810 V CA -0.685 61.529 62.300 -0.142 0.000 0.984 810 V CB 1.758 33.368 31.823 -0.354 0.000 1.021 810 V HN 0.415 nan 8.190 nan 0.000 0.467 811 V N 2.732 122.598 119.914 -0.080 0.000 2.569 811 V HA 0.868 4.988 4.120 0.000 0.000 0.301 811 V C -0.001 176.075 176.094 -0.030 0.000 1.044 811 V CA 0.110 62.423 62.300 0.022 0.000 0.874 811 V CB 1.523 33.479 31.823 0.222 0.000 1.002 811 V HN 1.466 nan 8.190 nan 0.000 0.424 812 A N 4.091 126.881 122.820 -0.051 0.000 2.547 812 A HA 0.890 5.210 4.320 0.000 0.000 0.279 812 A C -0.992 176.572 177.584 -0.033 0.000 1.088 812 A CA -0.404 51.595 52.037 -0.064 0.000 0.796 812 A CB 1.425 20.350 19.000 -0.125 0.000 1.308 812 A HN 0.711 nan 8.150 nan 0.000 0.415 813 E N 0.481 120.668 120.200 -0.022 0.000 2.383 813 E HA 0.612 4.963 4.350 0.000 0.000 0.275 813 E C -1.120 175.465 176.600 -0.025 0.000 0.918 813 E CA -0.476 55.912 56.400 -0.019 0.000 0.764 813 E CB 2.362 32.050 29.700 -0.020 0.000 1.252 813 E HN 0.422 nan 8.360 nan 0.000 0.449 814 V N 2.560 122.466 119.914 -0.013 0.000 2.432 814 V HA 0.451 4.571 4.120 0.000 0.000 0.275 814 V C -0.374 175.716 176.094 -0.007 0.000 1.043 814 V CA -0.455 61.839 62.300 -0.010 0.000 0.925 814 V CB 1.089 32.913 31.823 0.001 0.000 0.985 814 V HN 0.437 nan 8.190 nan 0.000 0.466 815 V N 3.011 122.912 119.914 -0.022 0.000 2.914 815 V HA 0.427 4.547 4.120 0.000 0.000 0.314 815 V C -0.232 175.892 176.094 0.050 0.000 1.084 815 V CA -0.822 61.469 62.300 -0.016 0.000 0.963 815 V CB 2.262 33.966 31.823 -0.197 0.000 1.025 815 V HN 0.801 nan 8.190 nan 0.000 0.432 816 D N 2.524 123.024 120.400 0.166 0.000 2.483 816 D HA 0.599 5.239 4.640 0.000 0.000 0.220 816 D C -0.179 176.294 176.300 0.288 0.000 1.173 816 D CA 0.437 54.552 54.000 0.192 0.000 0.964 816 D CB 0.730 41.646 40.800 0.194 0.000 1.046 816 D HN 0.865 nan 8.370 nan 0.000 0.517 817 A N 3.016 125.946 122.820 0.184 0.000 2.599 817 A HA 0.493 4.813 4.320 0.000 0.000 0.290 817 A C -0.665 177.032 177.584 0.188 0.000 1.101 817 A CA -0.876 51.289 52.037 0.214 0.000 0.674 817 A CB 1.277 20.353 19.000 0.127 0.000 1.277 817 A HN 0.432 nan 8.150 nan 0.000 0.419 821 A N 2.024 124.864 122.820 0.033 0.000 1.851 821 A HA -0.131 4.189 4.320 0.000 0.000 0.216 821 A C 1.889 179.451 177.584 -0.037 0.000 1.195 821 A CA 1.780 53.851 52.037 0.057 0.000 0.622 821 A CB -1.046 18.047 19.000 0.156 0.000 0.831 821 A HN 0.416 nan 8.150 nan 0.000 0.444 822 L N -0.578 120.609 121.223 -0.060 0.000 2.089 822 L HA -0.343 3.997 4.340 0.000 0.000 0.213 822 L C 2.974 179.780 176.870 -0.106 0.000 1.079 822 L CA 1.949 56.723 54.840 -0.110 0.000 0.758 822 L CB -0.729 41.299 42.059 -0.053 0.000 0.891 822 L HN 0.559 nan 8.230 nan 0.000 0.433 823 Q N -0.074 119.679 119.800 -0.079 0.000 1.990 823 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 823 Q C 2.225 178.177 176.000 -0.081 0.000 0.980 823 Q CA 1.285 57.044 55.803 -0.073 0.000 0.832 823 Q CB -0.186 28.514 28.738 -0.063 0.000 0.897 823 Q HN 0.462 nan 8.270 nan 0.000 0.427 824 K N 0.610 120.973 120.400 -0.062 0.000 2.160 824 K HA -0.151 4.169 4.320 0.000 0.000 0.206 824 K C 2.080 178.627 176.600 -0.089 0.000 1.047 824 K CA 0.962 57.218 56.287 -0.052 0.000 0.930 824 K CB -0.124 32.371 32.500 -0.009 0.000 0.720 824 K HN 0.192 nan 8.250 nan 0.000 0.450 825 L N -0.014 121.125 121.223 -0.141 0.000 2.068 825 L HA -0.115 4.225 4.340 0.000 0.000 0.204 825 L C 2.546 179.217 176.870 -0.332 0.000 1.076 825 L CA 0.814 55.513 54.840 -0.235 0.000 0.753 825 L CB -0.508 41.336 42.059 -0.358 0.000 0.910 825 L HN 0.165 nan 8.230 nan 0.000 0.439 826 A N 0.507 123.144 122.820 -0.305 0.000 1.842 826 A HA -0.283 4.037 4.320 0.000 0.000 0.217 826 A C 2.042 179.431 177.584 -0.324 0.000 1.206 826 A CA 2.067 53.872 52.037 -0.387 0.000 0.630 826 A CB -0.831 18.116 19.000 -0.088 0.000 0.839 826 A HN 0.471 nan 8.150 nan 0.000 0.447 827 E N -0.621 119.486 120.200 -0.155 0.000 2.164 827 E HA -0.302 4.048 4.350 0.000 0.000 0.206 827 E C 2.251 178.776 176.600 -0.125 0.000 1.032 827 E CA 1.709 58.050 56.400 -0.100 0.000 0.832 827 E CB -0.299 29.362 29.700 -0.066 0.000 0.742 827 E HN 0.558 nan 8.360 nan 0.000 0.460 828 R N 0.208 120.609 120.500 -0.164 0.000 2.090 828 R HA -0.032 4.308 4.340 0.000 0.000 0.228 828 R C 2.512 178.696 176.300 -0.192 0.000 1.110 828 R CA 0.801 56.814 56.100 -0.145 0.000 0.973 828 R CB -0.162 30.066 30.300 -0.122 0.000 0.869 828 R HN 0.190 nan 8.270 nan 0.000 0.440 829 L N -0.104 120.901 121.223 -0.364 0.000 2.109 829 L HA -0.086 4.254 4.340 0.000 0.000 0.207 829 L C 2.612 179.349 176.870 -0.221 0.000 1.086 829 L CA 0.974 55.561 54.840 -0.423 0.000 0.760 829 L CB -0.499 40.970 42.059 -0.984 0.000 0.910 829 L HN 0.229 nan 8.230 nan 0.000 0.437 830 A N 0.280 122.991 122.820 -0.183 0.000 1.845 830 A HA -0.223 4.097 4.320 0.000 0.000 0.215 830 A C 2.062 179.657 177.584 0.019 0.000 1.195 830 A CA 1.580 53.649 52.037 0.054 0.000 0.616 830 A CB -0.601 18.453 19.000 0.089 0.000 0.832 830 A HN 0.422 nan 8.150 nan 0.000 0.443 831 E N -0.219 119.969 120.200 -0.020 0.000 2.333 831 E HA -0.193 4.157 4.350 0.000 0.000 0.200 831 E C 1.619 178.214 176.600 -0.008 0.000 1.010 831 E CA 1.089 57.483 56.400 -0.011 0.000 0.841 831 E CB -0.143 29.543 29.700 -0.024 0.000 0.757 831 E HN 0.555 nan 8.360 nan 0.000 0.508 832 K N -0.367 120.021 120.400 -0.020 0.000 2.400 832 K HA 0.055 4.375 4.320 0.000 0.000 0.194 832 K C 0.535 177.147 176.600 0.020 0.000 1.033 832 K CA 0.474 56.756 56.287 -0.009 0.000 1.021 832 K CB 0.713 33.194 32.500 -0.031 0.000 0.808 832 K HN 0.165 nan 8.250 nan 0.000 0.505 833 G N 1.336 110.160 108.800 0.040 0.000 2.799 833 G HA2 -0.010 3.950 3.960 0.000 0.000 0.271 833 G HA3 -0.010 3.950 3.960 0.000 0.000 0.271 833 G C -0.442 174.509 174.900 0.084 0.000 1.067 833 G CA -0.062 45.077 45.100 0.065 0.000 1.251 833 G HN 0.440 nan 8.290 nan 0.000 0.560 834 A N -0.290 122.608 122.820 0.130 0.000 2.586 834 A HA 0.984 5.304 4.320 0.000 0.000 0.291 834 A C -0.723 176.986 177.584 0.208 0.000 1.062 834 A CA -0.055 52.072 52.037 0.150 0.000 0.666 834 A CB 1.701 20.803 19.000 0.170 0.000 1.281 834 A HN 1.751 nan 8.150 nan 0.000 0.421 835 V N -0.088 119.837 119.914 0.018 0.000 2.823 835 V HA 0.958 5.078 4.120 0.000 0.000 0.312 835 V C 0.652 176.376 176.094 -0.617 0.000 1.072 835 V CA 0.494 62.608 62.300 -0.310 0.000 0.937 835 V CB 1.701 33.319 31.823 -0.342 0.000 1.013 835 V HN 2.296 nan 8.190 nan 0.000 0.430 836 G N 0.863 108.872 108.800 -1.319 0.000 2.336 836 G HA2 0.440 4.400 3.960 0.000 0.000 0.286 836 G HA3 0.440 4.400 3.960 0.000 0.000 0.286 836 G C -1.637 172.601 174.900 -1.103 0.000 1.269 836 G CA 0.220 44.704 45.100 -1.027 0.000 0.873 836 G HN 1.146 nan 8.290 nan 0.000 0.494 837 C N -0.500 118.525 119.300 -0.458 0.000 2.783 837 C HA 0.886 5.346 4.460 0.000 0.000 0.312 837 C C -0.985 174.016 174.990 0.019 0.000 1.182 837 C CA -0.455 58.450 59.018 -0.189 0.000 1.432 837 C CB 0.409 28.029 27.740 -0.200 0.000 1.933 837 C HN 0.857 nan 8.230 nan 0.000 0.473 841 K N 1.291 121.644 120.400 -0.078 0.000 2.326 841 K HA 0.530 4.850 4.320 0.000 0.000 0.275 841 K C 0.535 176.945 176.600 -0.317 0.000 1.018 841 K CA 0.740 56.931 56.287 -0.160 0.000 0.962 841 K CB 0.736 33.178 32.500 -0.097 0.000 0.953 841 K HN 1.107 nan 8.250 nan 0.000 0.475 842 G N 1.863 110.380 108.800 -0.471 0.000 3.105 842 G HA2 0.197 4.157 3.960 0.000 0.000 0.277 842 G HA3 0.197 4.157 3.960 0.000 0.000 0.277 842 G C -1.402 173.295 174.900 -0.338 0.000 1.375 842 G CA -0.543 44.172 45.100 -0.643 0.000 0.962 842 G HN 0.587 nan 8.290 nan 0.000 0.541 843 E N -0.259 119.783 120.200 -0.263 0.000 2.052 843 E HA 0.474 4.824 4.350 0.000 0.000 0.283 843 E C 1.067 177.609 176.600 -0.098 0.000 1.071 843 E CA 1.049 57.374 56.400 -0.124 0.000 0.851 843 E CB 0.168 29.831 29.700 -0.061 0.000 1.066 843 E HN 1.300 nan 8.360 nan 0.000 0.396 844 G N 4.416 113.167 108.800 -0.082 0.000 2.454 844 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 844 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 844 G C -0.047 174.820 174.900 -0.055 0.000 1.138 844 G CA 0.542 45.612 45.100 -0.049 0.000 0.667 844 G HN 0.652 nan 8.290 nan 0.000 0.512 845 K N 0.414 120.757 120.400 -0.095 0.000 2.444 845 K HA 0.769 5.089 4.320 0.000 0.000 0.252 845 K C -0.505 175.984 176.600 -0.184 0.000 0.993 845 K CA -0.636 55.608 56.287 -0.073 0.000 0.847 845 K CB 2.269 34.792 32.500 0.039 0.000 1.340 845 K HN 0.514 nan 8.250 nan 0.000 0.446 846 V N 1.582 121.449 119.914 -0.078 0.000 2.567 846 V HA 0.397 4.517 4.120 0.000 0.000 0.289 846 V C -0.065 176.095 176.094 0.109 0.000 1.049 846 V CA -0.649 61.604 62.300 -0.079 0.000 0.969 846 V CB 0.330 32.141 31.823 -0.020 0.000 0.995 846 V HN 0.585 nan 8.190 nan 0.000 0.471 847 F N 2.642 122.583 119.950 -0.014 0.000 2.410 847 F HA 0.622 5.149 4.527 0.000 0.000 0.349 847 F C -0.026 175.758 175.800 -0.027 0.000 1.117 847 F CA -0.877 57.112 58.000 -0.018 0.000 1.104 847 F CB 1.873 40.863 39.000 -0.016 0.000 1.122 847 F HN 0.216 nan 8.300 nan 0.000 0.483 848 V N 4.143 124.150 119.914 0.156 0.000 2.735 848 V HA 0.594 4.714 4.120 0.000 0.000 0.310 848 V C -0.661 175.439 176.094 0.009 0.000 1.061 848 V CA -0.817 61.516 62.300 0.055 0.000 0.913 848 V CB 2.233 34.069 31.823 0.022 0.000 1.005 848 V HN 0.446 nan 8.190 nan 0.000 0.428 849 V N 2.609 122.524 119.914 0.002 0.000 2.655 849 V HA 0.551 4.671 4.120 0.000 0.000 0.301 849 V C -0.114 175.996 176.094 0.026 0.000 1.082 849 V CA -0.458 61.846 62.300 0.007 0.000 0.899 849 V CB 2.375 34.207 31.823 0.015 0.000 1.014 849 V HN 1.049 nan 8.190 nan 0.000 0.429 850 T N 1.997 116.534 114.554 -0.028 0.000 2.925 850 T HA 0.933 5.283 4.350 0.000 0.000 0.285 850 T C -0.736 173.943 174.700 -0.035 0.000 1.021 850 T CA -0.621 61.386 62.100 -0.154 0.000 1.042 850 T CB 1.947 70.664 68.868 -0.251 0.000 1.037 850 T HN 0.781 nan 8.240 nan 0.000 0.481 851 F N -1.694 118.184 119.950 -0.120 0.000 2.641 851 F HA 0.800 5.327 4.527 -0.000 0.000 0.308 851 F C -0.756 174.998 175.800 -0.076 0.000 1.105 851 F CA -1.190 56.758 58.000 -0.088 0.000 0.964 851 F CB 1.652 40.602 39.000 -0.083 0.000 1.294 851 F HN 0.663 nan 8.300 nan 0.000 0.442 852 S N 0.805 116.574 115.700 0.116 0.000 2.647 852 S HA 0.602 5.072 4.470 0.000 0.000 0.300 852 S C 0.256 174.945 174.600 0.148 0.000 1.129 852 S CA 0.063 58.315 58.200 0.087 0.000 1.029 852 S CB 1.142 64.395 63.200 0.088 0.000 1.007 852 S HN 1.306 nan 8.310 nan 0.000 0.484 853 G N 2.990 111.883 108.800 0.156 0.000 3.189 853 G HA2 0.243 4.203 3.960 0.000 0.000 0.225 853 G HA3 0.243 4.203 3.960 0.000 0.000 0.225 853 G C 0.234 175.209 174.900 0.125 0.000 1.159 853 G CA -0.041 45.135 45.100 0.127 0.000 0.763 853 G HN 0.551 nan 8.290 nan 0.000 0.549 854 Q N -0.348 119.558 119.800 0.176 0.000 2.814 854 Q HA 0.267 4.607 4.340 0.000 0.000 0.283 854 Q C 0.965 177.087 176.000 0.204 0.000 1.071 854 Q CA -0.747 55.197 55.803 0.236 0.000 0.849 854 Q CB 0.854 29.846 28.738 0.424 0.000 1.437 854 Q HN 0.321 nan 8.270 nan 0.000 0.492 855 K N -0.551 119.887 120.400 0.064 0.000 2.520 855 K HA -0.065 4.255 4.320 0.000 0.000 0.197 855 K C -0.295 176.191 176.600 -0.189 0.000 1.043 855 K CA 0.920 57.132 56.287 -0.124 0.000 0.944 855 K CB -0.326 32.023 32.500 -0.251 0.000 0.770 855 K HN 0.251 nan 8.250 nan 0.000 0.480 856 Y N 2.093 122.408 120.300 0.025 0.000 2.346 856 Y HA 0.064 4.614 4.550 0.000 0.000 0.330 856 Y C 0.539 176.479 175.900 0.066 0.000 1.178 856 Y CA -1.296 56.847 58.100 0.072 0.000 1.331 856 Y CB 0.329 38.908 38.460 0.199 0.000 1.253 856 Y HN 0.022 nan 8.280 nan 0.000 0.529 857 D N 1.750 122.265 120.400 0.192 0.000 2.343 857 D HA 0.183 4.823 4.640 0.000 0.000 0.255 857 D C 0.673 177.021 176.300 0.080 0.000 1.187 857 D CA 0.279 54.337 54.000 0.097 0.000 0.875 857 D CB 1.527 42.350 40.800 0.037 0.000 1.136 857 D HN 0.757 nan 8.370 nan 0.000 0.469 858 A N 5.638 128.473 122.820 0.025 0.000 1.845 858 A HA -0.211 4.109 4.320 0.000 0.000 0.215 858 A C 2.074 179.615 177.584 -0.071 0.000 1.195 858 A CA 1.246 53.260 52.037 -0.039 0.000 0.616 858 A CB -0.299 18.696 19.000 -0.009 0.000 0.832 858 A HN 0.735 nan 8.150 nan 0.000 0.443 859 R N -0.677 119.802 120.500 -0.036 0.000 2.185 859 R HA -0.224 4.116 4.340 0.000 0.000 0.247 859 R C 2.156 178.430 176.300 -0.042 0.000 1.159 859 R CA 1.682 57.760 56.100 -0.037 0.000 0.988 859 R CB -0.265 30.024 30.300 -0.018 0.000 0.871 859 R HN 0.712 nan 8.270 nan 0.000 0.458 860 E N 1.000 121.189 120.200 -0.020 0.000 2.006 860 E HA -0.119 4.231 4.350 0.000 0.000 0.192 860 E C 1.754 178.287 176.600 -0.111 0.000 0.993 860 E CA 0.956 57.378 56.400 0.037 0.000 0.808 860 E CB -0.268 29.552 29.700 0.200 0.000 0.764 860 E HN 0.206 nan 8.360 nan 0.000 0.449 861 L N 0.680 121.639 121.223 -0.440 0.000 2.351 861 L HA -0.151 4.189 4.340 0.000 0.000 0.220 861 L C 2.315 178.947 176.870 -0.396 0.000 1.127 861 L CA 0.715 55.063 54.840 -0.819 0.000 0.786 861 L CB -0.156 41.321 42.059 -0.970 0.000 0.914 861 L HN 0.337 nan 8.230 nan 0.000 0.443 862 L N -0.478 120.607 121.223 -0.231 0.000 2.072 862 L HA -0.207 4.133 4.340 0.000 0.000 0.205 862 L C 2.780 179.594 176.870 -0.092 0.000 1.079 862 L CA 1.189 55.944 54.840 -0.142 0.000 0.752 862 L CB -0.276 41.726 42.059 -0.095 0.000 0.906 862 L HN 0.197 nan 8.230 nan 0.000 0.436 863 R N -0.267 120.196 120.500 -0.062 0.000 2.115 863 R HA -0.227 4.113 4.340 0.000 0.000 0.226 863 R C 2.096 178.391 176.300 -0.008 0.000 1.100 863 R CA 1.538 57.626 56.100 -0.018 0.000 0.980 863 R CB -0.095 30.212 30.300 0.012 0.000 0.875 863 R HN 0.358 nan 8.270 nan 0.000 0.445 864 E N 1.123 121.311 120.200 -0.020 0.000 2.058 864 E HA -0.201 4.150 4.350 0.000 0.000 0.194 864 E C 1.885 178.474 176.600 -0.019 0.000 0.997 864 E CA 2.203 58.610 56.400 0.013 0.000 0.801 864 E CB -0.187 29.508 29.700 -0.009 0.000 0.746 864 E HN 0.637 nan 8.360 nan 0.000 0.450 865 I N -3.558 116.971 120.570 -0.069 0.000 2.703 865 I HA 0.245 4.415 4.170 0.000 0.000 0.259 865 I C 2.281 178.378 176.117 -0.033 0.000 1.151 865 I CA 0.876 62.143 61.300 -0.056 0.000 1.470 865 I CB -0.725 37.221 38.000 -0.090 0.000 1.112 865 I HN 0.089 nan 8.210 nan 0.000 0.437 866 G N 1.686 110.466 108.800 -0.034 0.000 2.475 866 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 866 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 866 G C 1.796 176.693 174.900 -0.005 0.000 1.125 866 G CA 1.137 46.227 45.100 -0.017 0.000 0.755 866 G HN 0.404 nan 8.290 nan 0.000 0.565 867 R N -0.047 120.452 120.500 -0.001 0.000 2.075 867 R HA -0.042 4.298 4.340 0.000 0.000 0.230 867 R C 2.546 178.850 176.300 0.007 0.000 1.140 867 R CA 1.683 57.788 56.100 0.008 0.000 0.928 867 R CB -0.657 29.654 30.300 0.018 0.000 0.834 867 R HN 0.166 nan 8.270 nan 0.000 0.429 868 V N 0.365 120.281 119.914 0.005 0.000 3.140 868 V HA -0.101 4.019 4.120 0.000 0.000 0.269 868 V C 1.484 177.579 176.094 0.001 0.000 1.149 868 V CA 1.616 63.919 62.300 0.005 0.000 1.162 868 V CB -0.358 31.467 31.823 0.003 0.000 0.756 868 V HN 0.581 nan 8.190 nan 0.000 0.523 869 A N -1.426 121.394 122.820 -0.000 0.000 2.600 869 A HA 0.343 4.663 4.320 0.000 0.000 0.252 869 A C 0.805 178.391 177.584 0.005 0.000 1.200 869 A CA -0.110 51.928 52.037 0.001 0.000 0.981 869 A CB 0.333 19.331 19.000 -0.002 0.000 1.207 869 A HN 0.187 nan 8.150 nan 0.000 0.577 870 K N -0.020 120.383 120.400 0.005 0.000 5.420 870 K HA -0.109 4.211 4.320 0.000 0.000 0.407 870 K C -0.245 176.361 176.600 0.010 0.000 1.074 870 K CA 1.039 57.330 56.287 0.008 0.000 1.247 870 K CB -1.830 30.675 32.500 0.008 0.000 1.725 870 K HN 1.600 nan 8.250 nan 0.000 0.408 871 G N -0.270 108.535 108.800 0.008 0.000 2.506 871 G HA2 0.596 4.556 3.960 0.000 0.000 0.292 871 G HA3 0.596 4.556 3.960 0.000 0.000 0.292 871 G C -1.399 173.503 174.900 0.003 0.000 1.425 871 G CA 0.384 45.490 45.100 0.011 0.000 0.788 871 G HN 0.676 nan 8.290 nan 0.000 0.490 872 S N -2.485 113.217 115.700 0.003 0.000 2.761 872 S HA 0.881 5.351 4.470 0.000 0.000 0.290 872 S C 0.419 175.013 174.600 -0.010 0.000 1.222 872 S CA 0.963 59.159 58.200 -0.006 0.000 0.954 872 S CB 0.835 64.033 63.200 -0.003 0.000 1.281 872 S HN 2.593 nan 8.310 nan 0.000 0.527 873 G N -0.123 108.668 108.800 -0.015 0.000 2.010 873 G HA2 0.472 4.432 3.960 0.000 0.000 0.088 873 G HA3 0.472 4.432 3.960 0.000 0.000 0.088 873 G C 0.636 175.522 174.900 -0.023 0.000 1.216 873 G CA 0.729 45.816 45.100 -0.021 0.000 1.074 873 G HN 2.058 nan 8.290 nan 0.000 0.300 874 G N -1.678 107.106 108.800 -0.028 0.000 2.404 874 G HA2 0.726 4.686 3.960 0.000 0.000 0.253 874 G HA3 0.726 4.686 3.960 0.000 0.000 0.253 874 G C 0.331 175.214 174.900 -0.029 0.000 1.253 874 G CA 1.433 46.518 45.100 -0.025 0.000 0.917 874 G HN 2.534 nan 8.290 nan 0.000 0.480 875 G N -1.173 107.612 108.800 -0.024 0.000 2.288 875 G HA2 0.523 4.483 3.960 0.000 0.000 0.227 875 G HA3 0.523 4.483 3.960 0.000 0.000 0.227 875 G C -0.718 174.173 174.900 -0.015 0.000 1.339 875 G CA 0.382 45.469 45.100 -0.022 0.000 1.057 875 G HN 0.817 nan 8.290 nan 0.000 0.470 876 R N -0.718 119.776 120.500 -0.010 0.000 3.121 876 R HA 0.553 4.893 4.340 0.000 0.000 0.242 876 R C 1.313 177.614 176.300 0.001 0.000 1.402 876 R CA -0.457 55.641 56.100 -0.004 0.000 1.042 876 R CB 0.953 31.252 30.300 -0.002 0.000 1.410 876 R HN 0.435 nan 8.270 nan 0.000 0.494 877 K N 0.517 120.920 120.400 0.005 0.000 2.209 877 K HA -0.133 4.187 4.320 0.000 0.000 0.204 877 K C 0.882 177.499 176.600 0.028 0.000 1.048 877 K CA 1.843 58.138 56.287 0.012 0.000 0.940 877 K CB 0.045 32.550 32.500 0.008 0.000 0.729 877 K HN 0.507 nan 8.250 nan 0.000 0.451 878 D N -0.163 120.254 120.400 0.029 0.000 2.490 878 D HA -0.005 4.635 4.640 0.000 0.000 0.244 878 D C 0.493 176.832 176.300 0.064 0.000 0.979 878 D CA 0.284 54.313 54.000 0.049 0.000 0.924 878 D CB 0.127 40.951 40.800 0.041 0.000 1.075 878 D HN -0.087 nan 8.370 nan 0.000 0.488 879 V N 0.531 120.469 119.914 0.042 0.000 2.735 879 V HA 0.716 4.836 4.120 0.000 0.000 0.310 879 V C -0.625 175.477 176.094 0.013 0.000 1.061 879 V CA -1.034 61.295 62.300 0.049 0.000 0.913 879 V CB 1.813 33.657 31.823 0.035 0.000 1.005 879 V HN 0.490 nan 8.190 nan 0.000 0.428 880 A N 3.509 126.332 122.820 0.006 0.000 2.393 880 A HA 0.926 5.246 4.320 0.000 0.000 0.306 880 A C -1.107 176.459 177.584 -0.030 0.000 1.050 880 A CA -0.660 51.363 52.037 -0.024 0.000 0.724 880 A CB 1.890 20.862 19.000 -0.046 0.000 1.248 880 A HN 0.759 nan 8.150 nan 0.000 0.424 881 Q N -0.034 119.740 119.800 -0.044 0.000 2.348 881 Q HA 0.829 5.169 4.340 0.000 0.000 0.271 881 Q C 0.012 175.976 176.000 -0.059 0.000 1.067 881 Q CA -0.081 55.685 55.803 -0.062 0.000 0.839 881 Q CB 2.297 30.983 28.738 -0.087 0.000 1.354 881 Q HN 1.388 nan 8.270 nan 0.000 0.447 882 G N -0.624 108.140 108.800 -0.060 0.000 2.519 882 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 882 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 882 G C -1.744 173.162 174.900 0.011 0.000 1.507 882 G CA -0.321 44.759 45.100 -0.033 0.000 0.806 882 G HN 0.658 nan 8.290 nan 0.000 0.523 883 A N -0.407 122.433 122.820 0.034 0.000 2.316 883 A HA 0.921 5.241 4.320 0.000 0.000 0.284 883 A C -0.199 177.433 177.584 0.080 0.000 1.115 883 A CA -0.532 51.565 52.037 0.101 0.000 0.812 883 A CB 1.494 20.544 19.000 0.083 0.000 1.064 883 A HN 1.660 nan 8.150 nan 0.000 0.489 884 V N 0.507 120.478 119.914 0.095 0.000 3.232 884 V HA 0.352 4.472 4.120 0.000 0.000 0.303 884 V C 0.065 176.179 176.094 0.034 0.000 1.311 884 V CA -0.148 62.182 62.300 0.050 0.000 1.061 884 V CB 2.275 34.121 31.823 0.039 0.000 1.085 884 V HN 1.109 nan 8.190 nan 0.000 0.447 885 Q N 0.572 120.381 119.800 0.015 0.000 2.185 885 Q HA 0.330 4.670 4.340 0.000 0.000 0.234 885 Q C 0.145 176.142 176.000 -0.005 0.000 0.819 885 Q CA -0.220 55.584 55.803 0.002 0.000 0.961 885 Q CB 1.101 29.842 28.738 0.004 0.000 1.140 885 Q HN 0.541 nan 8.270 nan 0.000 0.492 886 Q N 2.071 121.871 119.800 -0.001 0.000 2.413 886 Q HA 0.280 4.620 4.340 0.000 0.000 0.258 886 Q C -1.388 174.609 176.000 -0.006 0.000 1.037 886 Q CA -0.521 55.279 55.803 -0.005 0.000 0.764 886 Q CB 1.274 30.012 28.738 -0.001 0.000 1.217 886 Q HN 0.337 nan 8.270 nan 0.000 0.490 887 L N 6.178 127.394 121.223 -0.012 0.000 2.433 887 L HA 0.321 4.661 4.340 0.000 0.000 0.275 887 L C -1.141 175.724 176.870 -0.009 0.000 1.128 887 L CA 0.282 55.114 54.840 -0.013 0.000 0.875 887 L CB -0.144 41.903 42.059 -0.020 0.000 1.171 887 L HN 0.793 nan 8.230 nan 0.000 0.463 888 L N 3.677 124.894 121.223 -0.009 0.000 2.431 888 L HA 0.358 4.698 4.340 0.000 0.000 0.260 888 L C 0.498 177.364 176.870 -0.006 0.000 1.098 888 L CA -0.920 53.916 54.840 -0.007 0.000 0.800 888 L CB 0.815 42.868 42.059 -0.011 0.000 1.210 888 L HN 0.540 nan 8.230 nan 0.000 0.465 889 D N -0.363 120.036 120.400 -0.001 0.000 2.380 889 D HA 0.048 4.688 4.640 0.000 0.000 0.254 889 D C 0.906 177.206 176.300 0.000 0.000 1.288 889 D CA -0.226 53.776 54.000 0.003 0.000 1.008 889 D CB 0.690 41.496 40.800 0.010 0.000 1.099 889 D HN 0.302 nan 8.370 nan 0.000 0.537 890 R N 0.333 120.837 120.500 0.006 0.000 2.055 890 R HA -0.056 4.284 4.340 0.000 0.000 0.226 890 R C 1.675 177.982 176.300 0.011 0.000 1.135 890 R CA 1.426 57.528 56.100 0.004 0.000 0.959 890 R CB -0.482 29.827 30.300 0.014 0.000 0.854 890 R HN 0.325 nan 8.270 nan 0.000 0.431 891 E N 0.821 121.038 120.200 0.029 0.000 2.208 891 E HA -0.017 4.333 4.350 0.000 0.000 0.193 891 E C 0.442 177.070 176.600 0.047 0.000 0.988 891 E CA 0.500 56.931 56.400 0.053 0.000 0.828 891 E CB 0.020 29.753 29.700 0.056 0.000 0.763 891 E HN 0.398 nan 8.360 nan 0.000 0.478 895 D N 1.304 121.786 120.400 0.137 0.000 2.106 895 D HA -0.138 4.502 4.640 0.000 0.000 0.194 895 D C 1.883 178.268 176.300 0.142 0.000 0.988 895 D CA 2.433 56.535 54.000 0.169 0.000 0.845 895 D CB 0.024 40.882 40.800 0.098 0.000 0.990 895 D HN 0.022 nan 8.370 nan 0.000 0.448 896 V N 1.465 121.419 119.914 0.067 0.000 2.250 896 V HA -0.266 3.854 4.120 0.000 0.000 0.250 896 V C 2.726 178.864 176.094 0.072 0.000 1.060 896 V CA 2.084 64.416 62.300 0.053 0.000 1.030 896 V CB -0.667 31.152 31.823 -0.006 0.000 0.643 896 V HN 0.372 nan 8.190 nan 0.000 0.445 897 I N -1.023 119.534 120.570 -0.021 0.000 2.179 897 I HA -0.261 3.909 4.170 0.000 0.000 0.242 897 I C 2.390 178.559 176.117 0.087 0.000 1.088 897 I CA 1.834 63.093 61.300 -0.069 0.000 1.357 897 I CB -0.189 37.644 38.000 -0.280 0.000 1.051 897 I HN 0.245 nan 8.210 nan 0.000 0.409 898 F N 0.979 120.962 119.950 0.054 0.000 2.126 898 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 898 F C 2.834 178.729 175.800 0.159 0.000 1.096 898 F CA 1.608 59.689 58.000 0.136 0.000 1.255 898 F CB -0.214 38.884 39.000 0.165 0.000 0.997 898 F HN 0.046 nan 8.300 nan 0.000 0.479 899 R N 0.042 120.740 120.500 0.330 0.000 2.066 899 R HA -0.214 4.126 4.340 0.000 0.000 0.232 899 R C 2.302 178.686 176.300 0.139 0.000 1.131 899 R CA 1.692 57.911 56.100 0.199 0.000 0.955 899 R CB -0.733 29.654 30.300 0.144 0.000 0.851 899 R HN 0.314 nan 8.270 nan 0.000 0.432 900 F N 1.391 121.348 119.950 0.011 0.000 2.184 900 F HA -0.242 4.285 4.527 0.000 0.000 0.301 900 F C 1.498 177.281 175.800 -0.028 0.000 1.076 900 F CA 1.470 59.459 58.000 -0.018 0.000 1.295 900 F CB -0.088 38.911 39.000 -0.001 0.000 1.026 900 F HN 0.027 nan 8.300 nan 0.000 0.494 901 L N -0.501 120.697 121.223 -0.041 0.000 1.988 901 L HA -0.208 4.132 4.340 0.000 0.000 0.207 901 L C 2.480 179.243 176.870 -0.177 0.000 1.071 901 L CA 1.592 56.261 54.840 -0.286 0.000 0.744 901 L CB -1.158 40.455 42.059 -0.744 0.000 0.893 901 L HN -0.021 nan 8.230 nan 0.000 0.433 902 S N -0.688 115.011 115.700 -0.002 0.000 2.584 902 S HA -0.157 4.313 4.470 0.000 0.000 0.240 902 S C 1.644 176.204 174.600 -0.066 0.000 0.975 902 S CA 0.808 59.073 58.200 0.109 0.000 0.949 902 S CB -0.248 63.083 63.200 0.218 0.000 0.761 902 S HN 0.364 nan 8.310 nan 0.000 0.536 903 E N -0.193 119.853 120.200 -0.257 0.000 2.170 903 E HA 0.013 4.363 4.350 0.000 0.000 0.191 903 E C 0.415 176.624 176.600 -0.652 0.000 0.981 903 E CA 0.574 56.680 56.400 -0.489 0.000 0.830 903 E CB 0.279 29.549 29.700 -0.716 0.000 0.775 903 E HN 0.526 nan 8.360 nan 0.000 0.470 904 H N 0.000 118.942 119.070 -0.214 0.000 2.539 904 H HA 0.000 4.556 4.556 0.000 0.000 0.296 904 H CA 0.000 55.927 56.048 -0.201 0.000 1.023 904 H CB 0.000 29.576 29.762 -0.310 0.000 1.292 904 H HN 0.000 nan 8.280 nan 0.000 0.496