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 3ccr_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.301 55.300 0.003 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 1.706 121.870 120.200 -0.061 0.000 2.384 2 E HA 0.500 4.850 4.350 0.000 0.000 0.266 2 E C 0.132 176.706 176.600 -0.042 0.000 1.012 2 E CA -0.047 56.319 56.400 -0.057 0.000 0.901 2 E CB 1.106 30.755 29.700 -0.086 0.000 0.967 2 E HN 0.695 nan 8.360 nan 0.000 0.435 3 A N 4.725 127.532 122.820 -0.023 0.000 2.587 3 A HA -0.096 4.224 4.320 0.000 0.000 0.233 3 A C 0.935 178.512 177.584 -0.011 0.000 1.049 3 A CA 0.231 52.263 52.037 -0.009 0.000 0.754 3 A CB 0.243 19.241 19.000 -0.005 0.000 0.977 3 A HN 0.890 nan 8.150 nan 0.000 0.509 4 L N 1.928 123.154 121.223 0.004 0.000 2.375 4 L HA 0.153 4.493 4.340 0.000 0.000 0.215 4 L C 1.821 178.700 176.870 0.015 0.000 1.108 4 L CA 1.066 55.913 54.840 0.012 0.000 0.830 4 L CB -0.337 41.741 42.059 0.032 0.000 0.959 4 L HN 1.266 nan 8.230 nan 0.000 0.457 5 G N 0.891 109.699 108.800 0.013 0.000 2.225 5 G HA2 -0.131 3.829 3.960 0.000 0.000 0.264 5 G HA3 -0.131 3.829 3.960 0.000 0.000 0.264 5 G C 0.076 174.987 174.900 0.019 0.000 1.060 5 G CA 0.315 45.423 45.100 0.013 0.000 0.833 5 G HN 0.703 nan 8.290 nan 0.000 0.498 6 A N -0.847 121.987 122.820 0.024 0.000 2.580 6 A HA 0.572 4.892 4.320 0.000 0.000 0.301 6 A C -1.049 176.553 177.584 0.031 0.000 1.054 6 A CA -0.427 51.626 52.037 0.028 0.000 0.751 6 A CB 0.852 19.874 19.000 0.037 0.000 1.275 6 A HN 0.181 nan 8.150 nan 0.000 0.403 7 D N 1.050 121.467 120.400 0.027 0.000 2.277 7 D HA 0.502 5.142 4.640 0.000 0.000 0.249 7 D C -0.280 176.040 176.300 0.034 0.000 1.134 7 D CA 0.372 54.389 54.000 0.029 0.000 0.863 7 D CB 1.612 42.426 40.800 0.022 0.000 1.143 7 D HN 0.289 nan 8.370 nan 0.000 0.458 8 V N 2.317 122.255 119.914 0.039 0.000 2.555 8 V HA 0.362 4.482 4.120 0.000 0.000 0.302 8 V C 0.293 176.409 176.094 0.037 0.000 1.038 8 V CA -0.748 61.579 62.300 0.044 0.000 0.887 8 V CB 2.152 34.008 31.823 0.054 0.000 0.991 8 V HN 0.486 nan 8.190 nan 0.000 0.434 9 T N 4.121 118.695 114.554 0.034 0.000 2.794 9 T HA 0.212 4.562 4.350 0.000 0.000 0.304 9 T C 0.060 174.774 174.700 0.024 0.000 0.973 9 T CA -0.284 61.832 62.100 0.026 0.000 0.972 9 T CB 0.289 69.170 68.868 0.022 0.000 0.952 9 T HN 0.663 nan 8.240 nan 0.000 0.509 10 Q N 2.030 121.839 119.800 0.016 0.000 2.413 10 Q HA 0.120 4.460 4.340 0.000 0.000 0.298 10 Q C 1.478 177.477 176.000 -0.002 0.000 1.186 10 Q CA 0.185 55.987 55.803 -0.002 0.000 1.014 10 Q CB -0.179 28.540 28.738 -0.032 0.000 1.130 10 Q HN 0.844 nan 8.270 nan 0.000 0.410 11 G N 2.769 111.575 108.800 0.009 0.000 2.920 11 G HA2 0.120 4.080 3.960 0.000 0.000 0.208 11 G HA3 0.120 4.080 3.960 0.000 0.000 0.208 11 G C 0.130 175.033 174.900 0.004 0.000 1.159 11 G CA 0.068 45.176 45.100 0.013 0.000 0.784 11 G HN 0.404 nan 8.290 nan 0.000 0.535 12 L N -1.145 120.070 121.223 -0.012 0.000 2.256 12 L HA 0.705 5.045 4.340 0.000 0.000 0.261 12 L C -0.340 176.515 176.870 -0.025 0.000 1.022 12 L CA -0.970 53.860 54.840 -0.016 0.000 0.828 12 L CB 2.191 44.234 42.059 -0.025 0.000 1.374 12 L HN -0.019 nan 8.230 nan 0.000 0.436 13 E N -0.220 119.973 120.200 -0.012 0.000 2.446 13 E HA 0.261 4.611 4.350 0.000 0.000 0.276 13 E C -1.537 175.054 176.600 -0.015 0.000 0.969 13 E CA -1.033 55.367 56.400 0.001 0.000 0.800 13 E CB 2.913 32.658 29.700 0.076 0.000 1.341 13 E HN 0.320 nan 8.360 nan 0.000 0.460 14 K N 0.029 120.416 120.400 -0.022 0.000 2.451 14 K HA 0.199 4.519 4.320 0.000 0.000 0.280 14 K C 0.628 177.203 176.600 -0.042 0.000 1.020 14 K CA 1.350 57.616 56.287 -0.035 0.000 1.008 14 K CB 0.088 32.566 32.500 -0.037 0.000 0.917 14 K HN 0.704 nan 8.250 nan 0.000 0.478 15 G N 2.058 110.837 108.800 -0.035 0.000 2.176 15 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 15 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 15 G C -0.064 174.824 174.900 -0.021 0.000 0.986 15 G CA 0.147 45.227 45.100 -0.033 0.000 0.643 15 G HN 0.629 nan 8.290 nan 0.000 0.522 16 S N 0.115 115.805 115.700 -0.016 0.000 2.576 16 S HA 0.586 5.056 4.470 0.000 0.000 0.276 16 S C 0.464 175.056 174.600 -0.014 0.000 1.339 16 S CA -0.063 58.131 58.200 -0.010 0.000 1.039 16 S CB 0.960 64.155 63.200 -0.009 0.000 0.902 16 S HN 0.406 nan 8.310 nan 0.000 0.516 17 L N 4.300 125.516 121.223 -0.011 0.000 2.280 17 L HA 0.596 4.936 4.340 0.000 0.000 0.287 17 L C -0.036 176.825 176.870 -0.015 0.000 1.023 17 L CA -0.378 54.454 54.840 -0.014 0.000 0.819 17 L CB 0.494 42.546 42.059 -0.010 0.000 1.212 17 L HN 0.607 nan 8.230 nan 0.000 0.420 18 I N -1.147 119.410 120.570 -0.022 0.000 3.108 18 I HA 0.603 4.773 4.170 0.000 0.000 0.312 18 I C -0.224 175.875 176.117 -0.030 0.000 1.095 18 I CA -0.712 60.572 61.300 -0.026 0.000 1.000 18 I CB 2.262 40.240 38.000 -0.035 0.000 1.229 18 I HN 0.230 nan 8.210 nan 0.000 0.454 19 T N 1.867 116.400 114.554 -0.034 0.000 2.869 19 T HA 0.157 4.507 4.350 0.000 0.000 0.295 19 T C -0.362 174.309 174.700 -0.048 0.000 0.987 19 T CA -0.220 61.859 62.100 -0.036 0.000 1.109 19 T CB 0.712 69.560 68.868 -0.034 0.000 0.932 19 T HN 0.686 nan 8.240 nan 0.000 0.518 20 C N 4.667 123.941 119.300 -0.044 0.000 2.135 20 C HA 0.657 5.117 4.460 0.000 0.000 0.345 20 C C 1.092 176.052 174.990 -0.049 0.000 1.067 20 C CA -1.038 57.950 59.018 -0.050 0.000 1.517 20 C CB -2.343 25.371 27.740 -0.044 0.000 1.923 20 C HN 0.940 nan 8.230 nan 0.000 0.466 21 A N 6.113 128.897 122.820 -0.059 0.000 2.981 21 A HA 0.520 4.840 4.320 0.000 0.000 0.280 21 A C 0.031 177.584 177.584 -0.050 0.000 1.743 21 A CA 0.261 52.265 52.037 -0.055 0.000 1.430 21 A CB -0.472 18.487 19.000 -0.068 0.000 1.085 21 A HN 1.036 nan 8.150 nan 0.000 0.597 22 D N -0.233 120.143 120.400 -0.040 0.000 2.926 22 D HA -0.048 4.592 4.640 0.000 0.000 0.282 22 D C -0.586 175.697 176.300 -0.029 0.000 1.201 22 D CA -0.565 53.414 54.000 -0.035 0.000 0.735 22 D CB -0.270 40.505 40.800 -0.042 0.000 1.257 22 D HN 0.133 nan 8.370 nan 0.000 0.428 23 N N -0.808 117.877 118.700 -0.024 0.000 2.375 23 N HA -0.006 4.734 4.740 0.000 0.000 0.220 23 N C 0.692 176.189 175.510 -0.021 0.000 1.170 23 N CA 0.283 53.321 53.050 -0.020 0.000 0.833 23 N CB -0.576 37.902 38.487 -0.016 0.000 1.069 23 N HN 0.496 nan 8.380 nan 0.000 0.479 24 T N -4.191 110.349 114.554 -0.025 0.000 3.072 24 T HA 0.190 4.540 4.350 0.000 0.000 0.266 24 T C 1.489 176.176 174.700 -0.021 0.000 1.127 24 T CA 0.656 62.742 62.100 -0.024 0.000 1.107 24 T CB -0.311 68.539 68.868 -0.030 0.000 0.910 24 T HN 0.424 nan 8.240 nan 0.000 0.513 25 G N 0.847 109.635 108.800 -0.020 0.000 2.176 25 G HA2 0.041 4.001 3.960 0.000 0.000 0.232 25 G HA3 0.041 4.001 3.960 0.000 0.000 0.232 25 G C 0.116 175.004 174.900 -0.019 0.000 0.986 25 G CA -0.295 44.794 45.100 -0.017 0.000 0.643 25 G HN 1.129 nan 8.290 nan 0.000 0.522 26 A N 0.030 122.837 122.820 -0.022 0.000 2.258 26 A HA 0.827 5.147 4.320 0.000 0.000 0.316 26 A C 1.009 178.578 177.584 -0.025 0.000 1.279 26 A CA 0.079 52.102 52.037 -0.024 0.000 0.876 26 A CB 0.593 19.575 19.000 -0.029 0.000 1.170 26 A HN 0.349 nan 8.150 nan 0.000 0.520 27 R N 1.328 121.815 120.500 -0.022 0.000 2.087 27 R HA 0.139 4.479 4.340 0.000 0.000 0.213 27 R C 0.442 176.729 176.300 -0.022 0.000 1.137 27 R CA 0.643 56.730 56.100 -0.021 0.000 1.022 27 R CB 0.265 30.555 30.300 -0.016 0.000 0.920 27 R HN 0.792 nan 8.270 nan 0.000 0.451 28 E N 1.010 121.198 120.200 -0.021 0.000 2.187 28 E HA 0.380 4.730 4.350 0.000 0.000 0.268 28 E C -1.289 175.297 176.600 -0.024 0.000 0.896 28 E CA -0.371 56.016 56.400 -0.021 0.000 0.766 28 E CB 1.214 30.904 29.700 -0.017 0.000 1.142 28 E HN 0.009 nan 8.360 nan 0.000 0.408 29 L N 3.763 124.969 121.223 -0.028 0.000 2.346 29 L HA 0.527 4.867 4.340 0.000 0.000 0.274 29 L C -0.346 176.507 176.870 -0.027 0.000 1.007 29 L CA -0.900 53.921 54.840 -0.030 0.000 0.818 29 L CB 1.919 43.954 42.059 -0.039 0.000 1.284 29 L HN 0.424 nan 8.230 nan 0.000 0.424 30 K N 2.285 122.669 120.400 -0.026 0.000 2.394 30 K HA 0.426 4.746 4.320 0.000 0.000 0.260 30 K C -1.079 175.506 176.600 -0.025 0.000 0.967 30 K CA -0.639 55.634 56.287 -0.024 0.000 0.855 30 K CB 1.771 34.259 32.500 -0.020 0.000 1.101 30 K HN 0.359 nan 8.250 nan 0.000 0.433 31 V N 6.807 126.705 119.914 -0.027 0.000 2.493 31 V HA -0.009 4.111 4.120 0.000 0.000 0.292 31 V C 1.319 177.399 176.094 -0.023 0.000 1.016 31 V CA 0.536 62.819 62.300 -0.028 0.000 1.097 31 V CB 0.388 32.192 31.823 -0.031 0.000 0.947 31 V HN 0.835 nan 8.190 nan 0.000 0.479 32 I N 2.219 122.779 120.570 -0.016 0.000 3.445 32 I HA 0.141 4.311 4.170 0.000 0.000 0.288 32 I C 0.891 177.010 176.117 0.002 0.000 1.198 32 I CA 0.650 61.945 61.300 -0.009 0.000 1.417 32 I CB 0.702 38.699 38.000 -0.005 0.000 1.205 32 I HN 0.649 nan 8.210 nan 0.000 0.448 33 S N -0.671 115.035 115.700 0.010 0.000 2.643 33 S HA 0.544 5.014 4.470 0.000 0.000 0.270 33 S C -1.003 173.620 174.600 0.038 0.000 1.166 33 S CA -0.485 57.735 58.200 0.033 0.000 0.815 33 S CB 2.948 66.180 63.200 0.053 0.000 1.139 33 S HN -0.202 nan 8.310 nan 0.000 0.472 34 V N 2.095 122.051 119.914 0.070 0.000 2.483 34 V HA 0.360 4.480 4.120 0.000 0.000 0.297 34 V C -0.593 175.605 176.094 0.174 0.000 1.027 34 V CA -0.649 61.702 62.300 0.085 0.000 0.855 34 V CB 1.279 33.094 31.823 -0.013 0.000 0.995 34 V HN 0.943 nan 8.190 nan 0.000 0.424 35 H N 3.653 122.765 119.070 0.070 0.000 3.070 35 H HA 0.345 4.901 4.556 0.000 0.000 0.313 35 H C 1.296 176.691 175.328 0.112 0.000 0.997 35 H CA 1.774 57.871 56.048 0.082 0.000 1.438 35 H CB 0.519 30.326 29.762 0.075 0.000 1.455 35 H HN 1.086 nan 8.280 nan 0.000 0.575 36 G N 3.820 112.513 108.800 -0.180 0.000 2.225 36 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 36 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 36 G C -0.318 174.612 174.900 0.050 0.000 1.024 36 G CA 0.566 45.602 45.100 -0.107 0.000 0.784 36 G HN 0.734 nan 8.290 nan 0.000 0.507 37 Y N 0.657 120.941 120.300 -0.027 0.000 2.341 37 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 37 Y C -0.016 175.881 175.900 -0.005 0.000 1.014 37 Y CA -0.673 57.427 58.100 -0.001 0.000 1.111 37 Y CB 2.122 40.594 38.460 0.021 0.000 1.194 37 Y HN 0.279 nan 8.280 nan 0.000 0.462 38 S N 4.110 119.391 115.700 -0.697 0.000 2.594 38 S HA 0.755 5.225 4.470 0.000 0.000 0.296 38 S C -0.210 173.895 174.600 -0.826 0.000 1.124 38 S CA -0.093 57.809 58.200 -0.495 0.000 1.011 38 S CB 0.631 63.673 63.200 -0.263 0.000 1.016 38 S HN 1.122 nan 8.310 nan 0.000 0.485 39 G N 1.477 109.991 108.800 -0.476 0.000 2.736 39 G HA2 0.632 4.592 3.960 0.000 0.000 0.229 39 G HA3 0.632 4.592 3.960 0.000 0.000 0.229 39 G C -0.417 174.419 174.900 -0.106 0.000 1.380 39 G CA -0.386 44.560 45.100 -0.257 0.000 1.040 39 G HN 0.721 nan 8.290 nan 0.000 0.568 40 T N -1.037 113.511 114.554 -0.010 0.000 2.930 40 T HA 0.432 4.782 4.350 0.000 0.000 0.290 40 T C -0.253 174.462 174.700 0.026 0.000 1.052 40 T CA -0.668 61.430 62.100 -0.003 0.000 1.017 40 T CB 1.255 70.126 68.868 0.004 0.000 1.137 40 T HN 0.488 nan 8.240 nan 0.000 0.511 41 K N 2.519 122.930 120.400 0.018 0.000 2.491 41 K HA -0.038 4.282 4.320 0.000 0.000 0.279 41 K C 0.078 176.703 176.600 0.042 0.000 1.026 41 K CA 0.487 56.791 56.287 0.028 0.000 1.070 41 K CB -0.031 32.479 32.500 0.018 0.000 0.887 41 K HN 0.705 nan 8.250 nan 0.000 0.481 42 N N 1.141 119.877 118.700 0.061 0.000 2.984 42 N HA -0.189 4.551 4.740 0.000 0.000 0.227 42 N C -0.660 174.920 175.510 0.115 0.000 0.903 42 N CA 0.920 54.019 53.050 0.081 0.000 0.995 42 N CB -0.895 37.623 38.487 0.051 0.000 1.065 42 N HN 0.727 nan 8.380 nan 0.000 0.585 43 R N 1.157 121.730 120.500 0.122 0.000 2.297 43 R HA 0.216 4.556 4.340 0.000 0.000 0.308 43 R C -0.685 175.770 176.300 0.258 0.000 1.029 43 R CA -0.392 55.794 56.100 0.144 0.000 0.929 43 R CB 0.395 30.770 30.300 0.125 0.000 1.046 43 R HN 0.039 nan 8.270 nan 0.000 0.461 44 H N 4.989 124.094 119.070 0.057 0.000 2.899 44 H HA 0.111 4.667 4.556 0.000 0.000 0.303 44 H C -1.875 173.480 175.328 0.046 0.000 1.042 44 H CA -2.019 54.053 56.048 0.042 0.000 1.479 44 H CB 0.455 30.226 29.762 0.015 0.000 1.493 44 H HN 0.412 nan 8.280 nan 0.000 0.534 45 P HA -0.007 nan 4.420 nan 0.000 0.261 45 P C -0.308 176.887 177.300 -0.176 0.000 1.203 45 P CA -0.091 63.039 63.100 0.050 0.000 0.767 45 P CB 0.448 32.212 31.700 0.108 0.000 0.785 46 K N 2.423 122.578 120.400 -0.408 0.000 2.098 46 K HA 0.779 5.099 4.320 0.000 0.000 0.261 46 K C -0.531 175.854 176.600 -0.359 0.000 0.987 46 K CA -1.080 55.029 56.287 -0.296 0.000 0.916 46 K CB 1.416 33.812 32.500 -0.173 0.000 1.039 46 K HN 0.338 nan 8.250 nan 0.000 0.455 47 A N 1.277 123.991 122.820 -0.176 0.000 2.386 47 A HA 0.776 5.096 4.320 0.000 0.000 0.311 47 A C -0.558 176.988 177.584 -0.062 0.000 1.068 47 A CA -0.501 51.462 52.037 -0.124 0.000 0.743 47 A CB 1.817 20.766 19.000 -0.085 0.000 1.258 47 A HN 0.867 nan 8.150 nan 0.000 0.429 48 G N -0.185 108.596 108.800 -0.031 0.000 2.680 48 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 48 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 48 G C -0.981 173.932 174.900 0.023 0.000 1.355 48 G CA -0.845 44.258 45.100 0.004 0.000 0.903 48 G HN 0.982 nan 8.290 nan 0.000 0.474 49 L N 0.833 122.081 121.223 0.043 0.000 2.578 49 L HA 0.365 4.705 4.340 0.000 0.000 0.279 49 L C 1.588 178.501 176.870 0.072 0.000 1.227 49 L CA 2.522 57.392 54.840 0.051 0.000 0.900 49 L CB 0.485 42.599 42.059 0.091 0.000 1.144 49 L HN 1.724 nan 8.230 nan 0.000 0.496 50 G N 2.175 111.025 108.800 0.082 0.000 2.176 50 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 50 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 50 G C 0.144 175.169 174.900 0.209 0.000 0.979 50 G CA 0.171 45.373 45.100 0.171 0.000 0.641 50 G HN 0.662 nan 8.290 nan 0.000 0.530 51 D N 0.382 120.850 120.400 0.112 0.000 2.304 51 D HA 0.456 5.096 4.640 0.000 0.000 0.247 51 D C 0.454 176.792 176.300 0.065 0.000 1.089 51 D CA 0.060 54.127 54.000 0.110 0.000 0.910 51 D CB 1.158 41.991 40.800 0.054 0.000 1.199 51 D HN 0.324 nan 8.370 nan 0.000 0.426 52 K N 2.531 122.993 120.400 0.102 0.000 2.264 52 K HA 0.370 4.690 4.320 0.000 0.000 0.277 52 K C -0.311 176.298 176.600 0.015 0.000 1.067 52 K CA -0.500 55.778 56.287 -0.016 0.000 0.900 52 K CB 0.160 32.647 32.500 -0.021 0.000 1.124 52 K HN 0.468 nan 8.250 nan 0.000 0.469 53 I N 0.094 120.642 120.570 -0.037 0.000 2.707 53 I HA 0.476 4.646 4.170 0.000 0.000 0.309 53 I C -0.298 175.804 176.117 -0.024 0.000 1.001 53 I CA -0.725 60.567 61.300 -0.012 0.000 1.129 53 I CB 2.069 40.049 38.000 -0.033 0.000 1.308 53 I HN 0.264 nan 8.210 nan 0.000 0.466 54 T N 3.218 117.773 114.554 0.002 0.000 2.922 54 T HA 0.601 4.951 4.350 0.000 0.000 0.285 54 T C -0.422 174.267 174.700 -0.018 0.000 1.005 54 T CA -0.398 61.700 62.100 -0.004 0.000 1.061 54 T CB 1.898 70.778 68.868 0.020 0.000 1.007 54 T HN 0.516 nan 8.240 nan 0.000 0.502 55 V N 0.808 120.708 119.914 -0.024 0.000 3.206 55 V HA 0.782 4.902 4.120 0.000 0.000 0.305 55 V C -1.130 174.950 176.094 -0.024 0.000 1.257 55 V CA -0.638 61.645 62.300 -0.028 0.000 1.057 55 V CB 2.723 34.522 31.823 -0.041 0.000 1.075 55 V HN 0.893 nan 8.190 nan 0.000 0.443 56 S N 1.499 117.185 115.700 -0.024 0.000 2.526 56 S HA 0.709 5.179 4.470 0.000 0.000 0.293 56 S C -1.222 173.364 174.600 -0.022 0.000 1.092 56 S CA -0.490 57.698 58.200 -0.020 0.000 0.980 56 S CB 1.748 64.937 63.200 -0.017 0.000 1.048 56 S HN 0.690 nan 8.310 nan 0.000 0.483 57 V N 5.629 125.531 119.914 -0.021 0.000 2.372 57 V HA 0.230 4.350 4.120 0.000 0.000 0.261 57 V C 1.212 177.296 176.094 -0.017 0.000 1.055 57 V CA -0.079 62.208 62.300 -0.021 0.000 0.930 57 V CB 0.270 32.081 31.823 -0.020 0.000 1.031 57 V HN 1.068 nan 8.190 nan 0.000 0.479 58 T N 3.629 118.172 114.554 -0.017 0.000 2.735 58 T HA 0.061 4.411 4.350 0.000 0.000 0.256 58 T C 0.685 175.377 174.700 -0.013 0.000 1.042 58 T CA 0.916 63.007 62.100 -0.015 0.000 1.147 58 T CB 0.109 68.969 68.868 -0.015 0.000 0.865 58 T HN 0.514 nan 8.240 nan 0.000 0.421 59 K N 0.251 120.642 120.400 -0.014 0.000 2.318 59 K HA 0.622 4.942 4.320 0.000 0.000 0.249 59 K C -0.155 176.437 176.600 -0.014 0.000 0.942 59 K CA -0.604 55.675 56.287 -0.013 0.000 0.808 59 K CB 2.404 34.897 32.500 -0.012 0.000 1.189 59 K HN 0.405 nan 8.250 nan 0.000 0.428 60 G N 0.073 108.865 108.800 -0.013 0.000 2.339 60 G HA2 -0.028 3.932 3.960 0.000 0.000 0.275 60 G HA3 -0.028 3.932 3.960 0.000 0.000 0.275 60 G C -0.837 174.056 174.900 -0.012 0.000 1.323 60 G CA -0.690 44.402 45.100 -0.013 0.000 0.927 60 G HN 0.605 nan 8.290 nan 0.000 0.486 61 T N -0.297 114.250 114.554 -0.012 0.000 2.932 61 T HA 0.430 4.780 4.350 0.000 0.000 0.312 61 T C -1.107 173.587 174.700 -0.010 0.000 1.071 61 T CA 0.064 62.158 62.100 -0.010 0.000 1.128 61 T CB 1.414 70.276 68.868 -0.011 0.000 0.984 61 T HN 0.226 nan 8.240 nan 0.000 0.549 62 P HA -0.141 nan 4.420 nan 0.000 0.216 62 P C 1.704 178.999 177.300 -0.009 0.000 1.154 62 P CA 1.040 64.135 63.100 -0.008 0.000 0.865 62 P CB 0.102 31.797 31.700 -0.007 0.000 0.789 63 E N -1.338 118.857 120.200 -0.009 0.000 2.072 63 E HA -0.112 4.238 4.350 0.000 0.000 0.191 63 E C 1.923 178.516 176.600 -0.011 0.000 0.985 63 E CA 1.170 57.565 56.400 -0.009 0.000 0.801 63 E CB -0.606 29.088 29.700 -0.009 0.000 0.750 63 E HN 0.239 nan 8.360 nan 0.000 0.452 64 M N 0.122 119.715 119.600 -0.012 0.000 2.288 64 M HA -0.017 4.463 4.480 0.000 0.000 0.266 64 M C 1.168 177.459 176.300 -0.015 0.000 1.072 64 M CA 0.388 55.679 55.300 -0.015 0.000 1.132 64 M CB -0.620 31.970 32.600 -0.017 0.000 1.386 64 M HN -0.096 nan 8.290 nan 0.000 0.432 65 R N 1.093 121.585 120.500 -0.013 0.000 2.585 65 R HA -0.043 4.297 4.340 0.000 0.000 0.275 65 R C 0.304 176.597 176.300 -0.012 0.000 1.018 65 R CA 0.545 56.637 56.100 -0.013 0.000 1.072 65 R CB 0.302 30.595 30.300 -0.011 0.000 0.953 65 R HN 0.287 nan 8.270 nan 0.000 0.419 66 R N 0.799 121.292 120.500 -0.012 0.000 3.951 66 R HA -0.225 4.115 4.340 0.000 0.000 0.352 66 R C -0.607 175.686 176.300 -0.011 0.000 1.178 66 R CA 1.009 57.102 56.100 -0.011 0.000 0.949 66 R CB -1.175 29.119 30.300 -0.009 0.000 1.452 66 R HN 0.719 nan 8.270 nan 0.000 0.540 67 Q N 0.260 120.052 119.800 -0.013 0.000 2.214 67 Q HA 0.485 4.825 4.340 0.000 0.000 0.251 67 Q C -0.271 175.719 176.000 -0.015 0.000 0.936 67 Q CA -0.572 55.223 55.803 -0.014 0.000 0.894 67 Q CB 2.253 30.982 28.738 -0.015 0.000 1.252 67 Q HN -0.050 nan 8.270 nan 0.000 0.448 68 V N 4.224 124.130 119.914 -0.014 0.000 2.311 68 V HA 0.389 4.509 4.120 0.000 0.000 0.275 68 V C -0.262 175.821 176.094 -0.017 0.000 1.022 68 V CA -0.305 61.987 62.300 -0.014 0.000 0.830 68 V CB 0.189 32.008 31.823 -0.008 0.000 1.012 68 V HN 0.557 nan 8.190 nan 0.000 0.452 69 L N 2.989 124.197 121.223 -0.025 0.000 2.230 69 L HA 0.715 5.055 4.340 0.000 0.000 0.255 69 L C -0.052 176.792 176.870 -0.043 0.000 1.039 69 L CA -0.938 53.882 54.840 -0.033 0.000 0.846 69 L CB 1.828 43.864 42.059 -0.038 0.000 1.419 69 L HN 0.400 nan 8.230 nan 0.000 0.435 70 E N -0.084 120.080 120.200 -0.060 0.000 2.222 70 E HA 0.761 5.111 4.350 0.000 0.000 0.272 70 E C -0.979 175.554 176.600 -0.112 0.000 0.982 70 E CA -0.637 55.712 56.400 -0.084 0.000 0.842 70 E CB 2.272 31.910 29.700 -0.103 0.000 1.144 70 E HN 0.631 nan 8.360 nan 0.000 0.397 71 A N 1.438 124.176 122.820 -0.136 0.000 2.583 71 A HA 0.687 5.007 4.320 0.000 0.000 0.289 71 A C -1.436 176.004 177.584 -0.239 0.000 1.151 71 A CA -0.600 51.334 52.037 -0.170 0.000 0.695 71 A CB 1.487 20.413 19.000 -0.124 0.000 1.290 71 A HN 0.308 nan 8.150 nan 0.000 0.419 72 V N 0.430 120.174 119.914 -0.284 0.000 2.540 72 V HA 0.398 4.518 4.120 0.000 0.000 0.302 72 V C -0.305 175.666 176.094 -0.205 0.000 1.035 72 V CA -0.678 61.410 62.300 -0.353 0.000 0.873 72 V CB 1.728 33.163 31.823 -0.647 0.000 0.992 72 V HN 0.672 nan 8.190 nan 0.000 0.428 73 V N 5.671 125.505 119.914 -0.133 0.000 2.390 73 V HA 0.042 4.162 4.120 0.000 0.000 0.260 73 V C 1.101 177.132 176.094 -0.104 0.000 1.043 73 V CA 0.403 62.646 62.300 -0.095 0.000 1.047 73 V CB 0.780 32.574 31.823 -0.048 0.000 1.066 73 V HN 0.774 nan 8.190 nan 0.000 0.481 74 V N 5.472 125.295 119.914 -0.153 0.000 2.535 74 V HA 0.115 4.235 4.120 0.000 0.000 0.246 74 V C 1.085 176.951 176.094 -0.381 0.000 1.045 74 V CA 1.399 63.578 62.300 -0.202 0.000 1.058 74 V CB -0.217 31.492 31.823 -0.191 0.000 0.689 74 V HN 0.807 nan 8.190 nan 0.000 0.461 75 R N -0.343 119.913 120.500 -0.407 0.000 2.799 75 R HA 0.662 5.002 4.340 0.000 0.000 0.270 75 R C -1.417 174.761 176.300 -0.204 0.000 1.010 75 R CA -0.639 55.060 56.100 -0.669 0.000 0.916 75 R CB 2.140 31.945 30.300 -0.825 0.000 1.228 75 R HN 0.411 nan 8.270 nan 0.000 0.469 76 Q N 0.087 119.912 119.800 0.042 0.000 2.438 76 Q HA 0.374 4.714 4.340 0.000 0.000 0.272 76 Q C -0.489 175.651 176.000 0.233 0.000 0.994 76 Q CA -0.977 54.898 55.803 0.120 0.000 0.887 76 Q CB 1.980 30.770 28.738 0.087 0.000 1.432 76 Q HN 0.472 nan 8.270 nan 0.000 0.392 77 R N 0.451 121.032 120.500 0.135 0.000 2.115 77 R HA -0.010 4.330 4.340 0.000 0.000 0.230 77 R C 0.206 176.552 176.300 0.077 0.000 1.111 77 R CA 0.930 57.096 56.100 0.110 0.000 0.976 77 R CB 0.004 30.343 30.300 0.065 0.000 0.870 77 R HN 0.419 nan 8.270 nan 0.000 0.445 78 K N 1.943 122.384 120.400 0.068 0.000 2.412 78 K HA 0.085 4.405 4.320 0.000 0.000 0.281 78 K C -2.438 174.191 176.600 0.049 0.000 1.027 78 K CA -1.972 54.342 56.287 0.045 0.000 0.989 78 K CB 0.666 33.188 32.500 0.036 0.000 0.935 78 K HN -0.219 nan 8.250 nan 0.000 0.475 79 P HA 0.053 nan 4.420 nan 0.000 0.269 79 P C -0.713 176.597 177.300 0.017 0.000 1.217 79 P CA 0.030 63.128 63.100 -0.003 0.000 0.783 79 P CB 0.341 32.030 31.700 -0.018 0.000 0.898 80 I N -2.158 118.418 120.570 0.009 0.000 2.730 80 I HA 0.648 4.818 4.170 0.000 0.000 0.298 80 I C -0.630 175.493 176.117 0.009 0.000 1.089 80 I CA -1.463 59.853 61.300 0.027 0.000 1.041 80 I CB 2.834 40.872 38.000 0.063 0.000 1.235 80 I HN 0.085 nan 8.210 nan 0.000 0.423 81 R N 4.292 124.801 120.500 0.015 0.000 2.294 81 R HA 0.546 4.886 4.340 0.000 0.000 0.319 81 R C -0.776 175.530 176.300 0.011 0.000 0.984 81 R CA -0.616 55.488 56.100 0.007 0.000 0.861 81 R CB 1.176 31.480 30.300 0.007 0.000 1.104 81 R HN 0.762 nan 8.270 nan 0.000 0.451 82 R N 4.269 124.772 120.500 0.005 0.000 2.536 82 R HA 0.227 4.567 4.340 0.000 0.000 0.279 82 R C -1.746 174.557 176.300 0.005 0.000 1.001 82 R CA -1.996 54.108 56.100 0.007 0.000 1.027 82 R CB 1.095 31.398 30.300 0.004 0.000 1.096 82 R HN 0.481 nan 8.270 nan 0.000 0.502 83 P HA -0.247 nan 4.420 nan 0.000 0.218 83 P C 0.481 177.783 177.300 0.003 0.000 1.150 83 P CA 1.465 64.568 63.100 0.005 0.000 0.841 83 P CB 0.097 31.800 31.700 0.006 0.000 0.784 84 D N -1.791 118.610 120.400 0.001 0.000 2.352 84 D HA -0.015 4.625 4.640 0.000 0.000 0.232 84 D C 1.436 177.735 176.300 -0.003 0.000 1.055 84 D CA 0.947 54.946 54.000 -0.001 0.000 0.891 84 D CB -0.811 39.987 40.800 -0.002 0.000 0.897 84 D HN 0.271 nan 8.370 nan 0.000 0.529 85 G N -0.200 108.599 108.800 -0.002 0.000 2.225 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 85 G C 0.563 175.459 174.900 -0.007 0.000 0.988 85 G CA 0.495 45.593 45.100 -0.004 0.000 0.625 85 G HN 0.501 nan 8.290 nan 0.000 0.527 86 T N 2.465 117.013 114.554 -0.010 0.000 2.860 86 T HA 0.569 4.919 4.350 0.000 0.000 0.299 86 T C 0.547 175.234 174.700 -0.022 0.000 1.045 86 T CA -0.066 62.024 62.100 -0.018 0.000 1.071 86 T CB 1.012 69.867 68.868 -0.021 0.000 0.985 86 T HN 0.303 nan 8.240 nan 0.000 0.537 87 R N 0.868 121.349 120.500 -0.032 0.000 2.604 87 R HA 0.712 5.052 4.340 0.000 0.000 0.287 87 R C -1.122 175.135 176.300 -0.072 0.000 0.970 87 R CA -0.689 55.388 56.100 -0.040 0.000 0.946 87 R CB 1.561 31.841 30.300 -0.034 0.000 1.127 87 R HN 0.400 nan 8.270 nan 0.000 0.473 88 V N 2.262 122.117 119.914 -0.097 0.000 2.709 88 V HA 0.510 4.630 4.120 0.000 0.000 0.308 88 V C -0.345 175.583 176.094 -0.277 0.000 1.062 88 V CA -0.969 61.213 62.300 -0.197 0.000 0.901 88 V CB 2.171 33.869 31.823 -0.208 0.000 1.003 88 V HN 0.766 nan 8.190 nan 0.000 0.425 89 K N 2.661 122.823 120.400 -0.396 0.000 2.480 89 K HA 0.842 5.162 4.320 0.000 0.000 0.258 89 K C -1.726 174.518 176.600 -0.593 0.000 0.990 89 K CA -0.792 55.278 56.287 -0.362 0.000 0.857 89 K CB 2.418 34.841 32.500 -0.128 0.000 1.384 89 K HN 0.315 nan 8.250 nan 0.000 0.446 90 F N 0.275 120.227 119.950 0.002 0.000 2.575 90 F HA 0.264 4.791 4.527 0.000 0.000 0.330 90 F C 1.496 177.296 175.800 -0.000 0.000 1.056 90 F CA -0.917 57.083 58.000 0.001 0.000 0.964 90 F CB 1.699 40.700 39.000 0.001 0.000 1.258 90 F HN 0.773 nan 8.300 nan 0.000 0.484 91 E N 1.143 121.464 120.200 0.202 0.000 2.516 91 E HA -0.092 4.258 4.350 0.000 0.000 0.199 91 E C -0.770 175.885 176.600 0.092 0.000 1.069 91 E CA 0.823 57.287 56.400 0.107 0.000 0.876 91 E CB -0.324 29.424 29.700 0.080 0.000 0.843 91 E HN 0.798 nan 8.360 nan 0.000 0.530 92 D N -1.182 119.289 120.400 0.119 0.000 2.769 92 D HA 0.090 4.730 4.640 0.000 0.000 0.309 92 D C -0.966 175.361 176.300 0.044 0.000 1.315 92 D CA -0.717 53.320 54.000 0.062 0.000 0.780 92 D CB -0.334 40.483 40.800 0.029 0.000 1.312 92 D HN -0.147 nan 8.370 nan 0.000 0.437 93 N N -0.436 118.268 118.700 0.007 0.000 2.419 93 N HA 0.650 5.390 4.740 0.000 0.000 0.277 93 N C -0.861 174.615 175.510 -0.056 0.000 1.006 93 N CA -0.314 52.723 53.050 -0.022 0.000 0.923 93 N CB 1.856 40.337 38.487 -0.010 0.000 1.140 93 N HN 0.616 nan 8.380 nan 0.000 0.488 94 A N 1.061 123.821 122.820 -0.101 0.000 2.515 94 A HA 0.926 5.246 4.320 0.000 0.000 0.296 94 A C -1.306 176.206 177.584 -0.120 0.000 1.094 94 A CA -0.660 51.311 52.037 -0.110 0.000 0.718 94 A CB 1.818 20.737 19.000 -0.134 0.000 1.307 94 A HN 0.662 nan 8.150 nan 0.000 0.408 95 A N 0.300 123.057 122.820 -0.105 0.000 2.547 95 A HA 0.667 4.987 4.320 0.000 0.000 0.297 95 A C -1.387 176.132 177.584 -0.108 0.000 1.056 95 A CA -0.387 51.582 52.037 -0.113 0.000 0.688 95 A CB 1.219 20.159 19.000 -0.100 0.000 1.282 95 A HN 1.458 nan 8.150 nan 0.000 0.400 96 V N 3.217 123.054 119.914 -0.129 0.000 2.513 96 V HA 0.406 4.526 4.120 0.000 0.000 0.299 96 V C 0.391 176.407 176.094 -0.130 0.000 1.035 96 V CA -0.413 61.816 62.300 -0.117 0.000 0.889 96 V CB 1.386 33.138 31.823 -0.119 0.000 0.988 96 V HN 0.788 nan 8.190 nan 0.000 0.440 97 I N 3.589 124.098 120.570 -0.101 0.000 3.194 97 I HA 0.362 4.532 4.170 0.000 0.000 0.283 97 I C -0.100 175.951 176.117 -0.110 0.000 1.199 97 I CA 0.104 61.345 61.300 -0.098 0.000 1.328 97 I CB 0.857 38.815 38.000 -0.070 0.000 1.404 97 I HN 0.290 nan 8.210 nan 0.000 0.618 98 V N 1.410 121.261 119.914 -0.106 0.000 3.147 98 V HA 0.178 4.298 4.120 0.000 0.000 0.299 98 V C -1.159 174.891 176.094 -0.073 0.000 1.302 98 V CA -0.791 61.447 62.300 -0.103 0.000 1.015 98 V CB 2.380 34.106 31.823 -0.162 0.000 1.086 98 V HN 0.945 nan 8.190 nan 0.000 0.437 99 D N 0.843 121.212 120.400 -0.052 0.000 2.511 99 D HA 0.179 4.819 4.640 0.000 0.000 0.276 99 D C 1.010 177.290 176.300 -0.033 0.000 1.220 99 D CA -0.228 53.750 54.000 -0.036 0.000 1.077 99 D CB 0.465 41.251 40.800 -0.023 0.000 1.126 99 D HN 0.631 nan 8.370 nan 0.000 0.583 100 E N -0.814 119.374 120.200 -0.020 0.000 2.160 100 E HA -0.217 4.133 4.350 0.000 0.000 0.195 100 E C 0.415 177.012 176.600 -0.005 0.000 0.991 100 E CA 0.824 57.216 56.400 -0.014 0.000 0.810 100 E CB -0.082 29.616 29.700 -0.004 0.000 0.742 100 E HN 0.342 nan 8.360 nan 0.000 0.466 101 N N 1.013 119.713 118.700 0.001 0.000 2.322 101 N HA -0.013 4.727 4.740 0.000 0.000 0.216 101 N C -0.620 174.907 175.510 0.029 0.000 1.144 101 N CA 0.277 53.336 53.050 0.015 0.000 0.830 101 N CB 0.482 38.977 38.487 0.013 0.000 1.034 101 N HN 0.234 nan 8.380 nan 0.000 0.484 102 E N 0.178 120.390 120.200 0.020 0.000 2.883 102 E HA -0.162 4.188 4.350 0.000 0.000 0.271 102 E C -1.039 175.581 176.600 0.033 0.000 1.049 102 E CA 0.701 57.126 56.400 0.042 0.000 0.817 102 E CB -0.756 29.051 29.700 0.178 0.000 1.407 102 E HN 0.394 nan 8.360 nan 0.000 0.434 103 D N 0.951 121.354 120.400 0.005 0.000 2.168 103 D HA 0.211 4.851 4.640 0.000 0.000 0.246 103 D C -2.185 174.100 176.300 -0.025 0.000 1.050 103 D CA -1.710 52.291 54.000 0.002 0.000 0.857 103 D CB 1.126 41.929 40.800 0.005 0.000 1.169 103 D HN -0.104 nan 8.370 nan 0.000 0.453 104 P HA -0.010 nan 4.420 nan 0.000 0.264 104 P C 0.565 177.844 177.300 -0.035 0.000 1.183 104 P CA -0.025 63.049 63.100 -0.044 0.000 0.763 104 P CB 1.214 32.892 31.700 -0.037 0.000 0.807 105 R N 2.564 123.039 120.500 -0.042 0.000 2.189 105 R HA 0.031 4.371 4.340 0.000 0.000 0.218 105 R C 1.164 177.448 176.300 -0.028 0.000 1.074 105 R CA 0.854 56.934 56.100 -0.033 0.000 0.991 105 R CB -0.222 30.055 30.300 -0.037 0.000 0.883 105 R HN 0.632 nan 8.270 nan 0.000 0.457 106 G N -1.576 107.205 108.800 -0.031 0.000 2.537 106 G HA2 0.219 4.179 3.960 0.000 0.000 0.297 106 G HA3 0.219 4.179 3.960 0.000 0.000 0.297 106 G C 0.083 174.971 174.900 -0.021 0.000 1.310 106 G CA -0.348 44.737 45.100 -0.026 0.000 1.027 106 G HN 0.106 nan 8.290 nan 0.000 0.505 107 T N -0.391 114.153 114.554 -0.017 0.000 3.038 107 T HA 0.205 4.555 4.350 0.000 0.000 0.244 107 T C 0.418 175.110 174.700 -0.013 0.000 1.016 107 T CA 0.529 62.621 62.100 -0.013 0.000 1.098 107 T CB 0.148 69.010 68.868 -0.010 0.000 0.954 107 T HN 0.517 nan 8.240 nan 0.000 0.469 108 E N 1.391 121.582 120.200 -0.015 0.000 2.187 108 E HA 0.489 4.839 4.350 0.000 0.000 0.268 108 E C -1.193 175.395 176.600 -0.019 0.000 0.896 108 E CA -0.430 55.962 56.400 -0.014 0.000 0.766 108 E CB 2.049 31.742 29.700 -0.011 0.000 1.142 108 E HN 0.195 nan 8.360 nan 0.000 0.408 109 L N 3.294 124.506 121.223 -0.019 0.000 2.275 109 L HA 0.394 4.734 4.340 0.000 0.000 0.288 109 L C 0.075 176.932 176.870 -0.022 0.000 1.046 109 L CA -0.646 54.179 54.840 -0.025 0.000 0.805 109 L CB 0.638 42.681 42.059 -0.027 0.000 1.193 109 L HN 0.356 nan 8.230 nan 0.000 0.426 110 K N 2.056 122.440 120.400 -0.026 0.000 2.118 110 K HA 0.624 4.944 4.320 0.000 0.000 0.267 110 K C 0.456 177.042 176.600 -0.024 0.000 0.991 110 K CA -0.256 56.018 56.287 -0.021 0.000 0.916 110 K CB 1.455 33.943 32.500 -0.021 0.000 1.041 110 K HN 0.785 nan 8.250 nan 0.000 0.455 111 G N 2.672 111.465 108.800 -0.012 0.000 2.916 111 G HA2 -0.192 3.768 3.960 0.000 0.000 0.533 111 G HA3 -0.192 3.768 3.960 0.000 0.000 0.533 111 G C -2.403 172.493 174.900 -0.006 0.000 1.516 111 G CA -1.044 44.053 45.100 -0.005 0.000 0.944 111 G HN 0.468 nan 8.290 nan 0.000 0.555 112 P HA 0.538 nan 4.420 nan 0.000 0.272 112 P C 0.185 177.473 177.300 -0.019 0.000 1.254 112 P CA 0.001 63.126 63.100 0.042 0.000 0.795 112 P CB 0.725 32.501 31.700 0.126 0.000 1.022 113 I N -1.442 119.138 120.570 0.016 0.000 3.006 113 I HA 0.418 4.588 4.170 0.000 0.000 0.306 113 I C -0.374 175.785 176.117 0.071 0.000 1.250 113 I CA -1.416 59.856 61.300 -0.048 0.000 0.996 113 I CB 2.255 40.238 38.000 -0.029 0.000 1.261 113 I HN 0.302 nan 8.210 nan 0.000 0.442 114 A N 2.872 125.726 122.820 0.058 0.000 2.331 114 A HA 0.383 4.703 4.320 0.000 0.000 0.283 114 A C 1.118 178.772 177.584 0.116 0.000 1.142 114 A CA -0.447 51.709 52.037 0.199 0.000 0.812 114 A CB 0.422 19.575 19.000 0.254 0.000 1.074 114 A HN 0.935 nan 8.150 nan 0.000 0.497 115 R N 1.116 121.681 120.500 0.109 0.000 2.200 115 R HA -0.163 4.177 4.340 0.000 0.000 0.234 115 R C 0.514 176.852 176.300 0.063 0.000 1.127 115 R CA 2.014 58.157 56.100 0.072 0.000 0.989 115 R CB -0.221 30.114 30.300 0.058 0.000 0.869 115 R HN 0.678 nan 8.270 nan 0.000 0.459 116 E N 0.936 121.182 120.200 0.077 0.000 2.106 116 E HA -0.077 4.273 4.350 0.000 0.000 0.192 116 E C 2.014 178.655 176.600 0.069 0.000 0.984 116 E CA 1.335 57.773 56.400 0.065 0.000 0.806 116 E CB -0.054 29.692 29.700 0.076 0.000 0.750 116 E HN 0.155 nan 8.360 nan 0.000 0.458 117 V N 1.024 120.995 119.914 0.096 0.000 2.343 117 V HA -0.258 3.862 4.120 0.000 0.000 0.247 117 V C 2.247 178.434 176.094 0.155 0.000 1.051 117 V CA 1.709 64.101 62.300 0.153 0.000 1.036 117 V CB -0.928 30.969 31.823 0.123 0.000 0.654 117 V HN 0.335 nan 8.190 nan 0.000 0.451 118 A N -0.633 122.243 122.820 0.094 0.000 1.940 118 A HA -0.343 3.977 4.320 0.000 0.000 0.219 118 A C 2.280 179.882 177.584 0.030 0.000 1.176 118 A CA 2.265 54.344 52.037 0.070 0.000 0.631 118 A CB -0.603 18.427 19.000 0.049 0.000 0.814 118 A HN 0.606 nan 8.150 nan 0.000 0.446 119 Q N -0.745 119.058 119.800 0.006 0.000 2.135 119 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 119 Q C 2.336 178.270 176.000 -0.110 0.000 0.981 119 Q CA 1.619 57.401 55.803 -0.035 0.000 0.856 119 Q CB -0.058 28.664 28.738 -0.027 0.000 0.902 119 Q HN 0.697 nan 8.270 nan 0.000 0.425 120 R N -0.929 119.455 120.500 -0.192 0.000 2.052 120 R HA 0.005 4.345 4.340 0.000 0.000 0.224 120 R C 0.180 176.096 176.300 -0.640 0.000 1.149 120 R CA 0.706 56.494 56.100 -0.520 0.000 0.962 120 R CB 0.189 29.972 30.300 -0.862 0.000 0.856 120 R HN 0.106 nan 8.270 nan 0.000 0.433 121 F N 0.028 119.975 119.950 -0.005 0.000 2.319 121 F HA 0.337 4.864 4.527 0.000 0.000 0.356 121 F C 1.276 177.071 175.800 -0.010 0.000 1.100 121 F CA -0.732 57.262 58.000 -0.011 0.000 1.220 121 F CB 1.076 40.064 39.000 -0.020 0.000 1.506 121 F HN 0.073 nan 8.300 nan 0.000 0.512 122 G N 0.603 109.450 108.800 0.079 0.000 2.432 122 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 122 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 122 G C 1.732 176.670 174.900 0.063 0.000 1.135 122 G CA 1.096 46.229 45.100 0.055 0.000 0.767 122 G HN 0.567 nan 8.290 nan 0.000 0.550 123 S N 0.267 116.013 115.700 0.076 0.000 2.399 123 S HA -0.088 4.382 4.470 0.000 0.000 0.231 123 S C 2.200 176.832 174.600 0.052 0.000 1.022 123 S CA 1.340 59.575 58.200 0.058 0.000 0.983 123 S CB -0.316 62.920 63.200 0.060 0.000 0.803 123 S HN 0.119 nan 8.310 nan 0.000 0.480 124 V N 2.175 122.137 119.914 0.080 0.000 2.407 124 V HA 0.044 4.164 4.120 0.000 0.000 0.245 124 V C 3.080 179.196 176.094 0.036 0.000 1.041 124 V CA 1.358 63.684 62.300 0.044 0.000 1.040 124 V CB -1.361 30.488 31.823 0.043 0.000 0.671 124 V HN 0.634 nan 8.190 nan 0.000 0.455 125 A N 1.039 123.893 122.820 0.057 0.000 1.972 125 A HA -0.188 4.132 4.320 0.000 0.000 0.219 125 A C 2.518 180.118 177.584 0.026 0.000 1.169 125 A CA 2.015 54.076 52.037 0.041 0.000 0.635 125 A CB -0.722 18.307 19.000 0.048 0.000 0.810 125 A HN 0.677 nan 8.150 nan 0.000 0.446 126 S N 0.067 115.783 115.700 0.026 0.000 2.400 126 S HA 0.011 4.481 4.470 0.000 0.000 0.232 126 S C 1.776 176.383 174.600 0.012 0.000 1.025 126 S CA 1.256 59.467 58.200 0.018 0.000 0.993 126 S CB -0.492 62.718 63.200 0.017 0.000 0.808 126 S HN 0.937 nan 8.310 nan 0.000 0.478 127 A N 0.979 123.805 122.820 0.009 0.000 2.275 127 A HA 0.725 5.045 4.320 0.000 0.000 0.212 127 A C 1.110 178.694 177.584 0.000 0.000 1.201 127 A CA 0.230 52.268 52.037 0.002 0.000 0.843 127 A CB -0.620 18.378 19.000 -0.003 0.000 0.873 127 A HN 0.767 nan 8.150 nan 0.000 0.492 128 A N -0.028 122.795 122.820 0.005 0.000 2.450 128 A HA 0.478 4.798 4.320 0.000 0.000 0.255 128 A C 1.214 178.802 177.584 0.007 0.000 1.096 128 A CA 0.448 52.487 52.037 0.004 0.000 0.778 128 A CB 0.064 19.071 19.000 0.011 0.000 1.031 128 A HN 0.311 nan 8.150 nan 0.000 0.494 129 T N 2.776 117.333 114.554 0.005 0.000 2.824 129 T HA 0.094 4.444 4.350 0.000 0.000 0.238 129 T C 0.760 175.469 174.700 0.015 0.000 1.067 129 T CA 0.977 63.082 62.100 0.008 0.000 1.286 129 T CB -0.266 68.605 68.868 0.006 0.000 0.980 129 T HN 0.646 nan 8.240 nan 0.000 0.414 130 M N 1.411 121.023 119.600 0.020 0.000 2.188 130 M HA 0.438 4.918 4.480 0.000 0.000 0.357 130 M C -0.930 175.395 176.300 0.040 0.000 1.204 130 M CA 0.091 55.409 55.300 0.030 0.000 1.095 130 M CB 1.076 33.698 32.600 0.036 0.000 1.604 130 M HN 0.178 nan 8.290 nan 0.000 0.464 131 I N 3.816 124.414 120.570 0.045 0.000 2.495 131 I HA 0.333 4.503 4.170 0.000 0.000 0.277 131 I C -0.407 175.753 176.117 0.071 0.000 1.045 131 I CA -0.676 60.658 61.300 0.057 0.000 1.135 131 I CB 0.953 38.979 38.000 0.044 0.000 1.241 131 I HN 0.432 nan 8.210 nan 0.000 0.469 132 V N 0.000 119.979 119.914 0.109 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.364 62.300 0.106 0.000 1.235 132 V CB 0.000 31.907 31.823 0.141 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556