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 1q7y_1_L 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 E N 1.038 121.213 120.200 -0.042 0.000 2.366 2 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 2 E C -0.384 176.183 176.600 -0.054 0.000 1.051 2 E CA -0.233 56.135 56.400 -0.053 0.000 0.884 2 E CB 1.385 31.034 29.700 -0.085 0.000 1.006 2 E HN 0.569 nan 8.360 nan 0.000 0.417 3 A N 4.033 126.831 122.820 -0.037 0.000 2.548 3 A HA -0.044 4.276 4.320 -0.000 0.000 0.247 3 A C 1.118 178.675 177.584 -0.044 0.000 1.067 3 A CA 0.101 52.122 52.037 -0.027 0.000 0.757 3 A CB 0.122 19.112 19.000 -0.017 0.000 0.996 3 A HN 0.838 nan 8.150 nan 0.000 0.504 4 L N 2.608 123.809 121.223 -0.036 0.000 2.127 4 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 4 L C 1.916 178.770 176.870 -0.027 0.000 1.089 4 L CA 1.526 56.341 54.840 -0.041 0.000 0.757 4 L CB -0.341 41.709 42.059 -0.014 0.000 0.899 4 L HN 1.240 nan 8.230 nan 0.000 0.434 5 G N -0.424 108.367 108.800 -0.015 0.000 2.171 5 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.238 5 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.238 5 G C 0.007 174.909 174.900 0.003 0.000 1.039 5 G CA 0.185 45.279 45.100 -0.008 0.000 0.759 5 G HN 0.795 nan 8.290 nan 0.000 0.501 6 A N -0.992 121.833 122.820 0.008 0.000 2.583 6 A HA 0.632 4.952 4.320 -0.000 0.000 0.292 6 A C -1.384 176.213 177.584 0.021 0.000 1.045 6 A CA -0.365 51.683 52.037 0.017 0.000 0.672 6 A CB 0.943 19.960 19.000 0.028 0.000 1.283 6 A HN 0.191 nan 8.150 nan 0.000 0.419 7 D N 1.133 121.547 120.400 0.023 0.000 2.280 7 D HA 0.508 5.148 4.640 -0.000 0.000 0.236 7 D C -0.603 175.715 176.300 0.031 0.000 1.082 7 D CA 0.127 54.141 54.000 0.024 0.000 0.834 7 D CB 1.918 42.730 40.800 0.020 0.000 1.100 7 D HN 0.297 nan 8.370 nan 0.000 0.486 8 V N 2.023 121.957 119.914 0.032 0.000 2.630 8 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 8 V C 0.501 176.612 176.094 0.028 0.000 1.046 8 V CA -0.561 61.761 62.300 0.036 0.000 0.934 8 V CB 2.079 33.925 31.823 0.037 0.000 1.003 8 V HN 0.468 nan 8.190 nan 0.000 0.451 9 T N 2.977 117.548 114.554 0.028 0.000 2.842 9 T HA 0.305 4.655 4.350 -0.000 0.000 0.308 9 T C -0.298 174.410 174.700 0.013 0.000 1.041 9 T CA -0.375 61.737 62.100 0.019 0.000 0.964 9 T CB 0.906 69.787 68.868 0.021 0.000 0.972 9 T HN 0.681 nan 8.240 nan 0.000 0.460 10 Q N 1.701 121.499 119.800 -0.002 0.000 2.264 10 Q HA 0.239 4.579 4.340 -0.000 0.000 0.296 10 Q C 1.402 177.395 176.000 -0.011 0.000 1.103 10 Q CA 0.293 56.084 55.803 -0.020 0.000 0.967 10 Q CB 0.195 28.899 28.738 -0.057 0.000 1.090 10 Q HN 0.858 nan 8.270 nan 0.000 0.379 11 G N 2.920 111.718 108.800 -0.004 0.000 3.042 11 G HA2 0.212 4.172 3.960 -0.000 0.000 0.212 11 G HA3 0.212 4.172 3.960 -0.000 0.000 0.212 11 G C -0.028 174.869 174.900 -0.004 0.000 1.166 11 G CA -0.026 45.076 45.100 0.004 0.000 0.767 11 G HN 0.417 nan 8.290 nan 0.000 0.546 12 L N -0.235 120.978 121.223 -0.018 0.000 2.323 12 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 12 L C -0.516 176.338 176.870 -0.026 0.000 1.012 12 L CA -1.002 53.826 54.840 -0.020 0.000 0.820 12 L CB 2.211 44.254 42.059 -0.028 0.000 1.334 12 L HN -0.001 nan 8.230 nan 0.000 0.427 13 E N 0.206 120.401 120.200 -0.007 0.000 2.378 13 E HA 0.339 4.689 4.350 -0.000 0.000 0.265 13 E C -1.359 175.239 176.600 -0.004 0.000 0.932 13 E CA -1.154 55.250 56.400 0.007 0.000 0.795 13 E CB 2.667 32.410 29.700 0.073 0.000 1.296 13 E HN 0.342 nan 8.360 nan 0.000 0.438 14 K N -0.022 120.376 120.400 -0.004 0.000 2.485 14 K HA 0.089 4.409 4.320 -0.000 0.000 0.277 14 K C 0.736 177.323 176.600 -0.022 0.000 0.990 14 K CA 1.418 57.695 56.287 -0.016 0.000 0.994 14 K CB 0.058 32.547 32.500 -0.018 0.000 0.906 14 K HN 0.761 nan 8.250 nan 0.000 0.488 15 G N 1.872 110.658 108.800 -0.023 0.000 2.176 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 15 G C -0.217 174.676 174.900 -0.011 0.000 0.979 15 G CA 0.286 45.373 45.100 -0.022 0.000 0.641 15 G HN 0.604 nan 8.290 nan 0.000 0.530 16 S N 0.680 116.375 115.700 -0.008 0.000 2.545 16 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 16 S C 0.453 175.047 174.600 -0.010 0.000 1.299 16 S CA -0.347 57.850 58.200 -0.005 0.000 1.048 16 S CB 1.180 64.377 63.200 -0.004 0.000 0.938 16 S HN 0.409 nan 8.310 nan 0.000 0.496 17 L N 5.041 126.260 121.223 -0.008 0.000 2.257 17 L HA 0.560 4.900 4.340 -0.000 0.000 0.290 17 L C 0.112 176.975 176.870 -0.012 0.000 1.044 17 L CA -0.399 54.435 54.840 -0.010 0.000 0.810 17 L CB 0.058 42.113 42.059 -0.007 0.000 1.193 17 L HN 0.633 nan 8.230 nan 0.000 0.425 18 I N -1.072 119.487 120.570 -0.018 0.000 3.264 18 I HA 0.633 4.803 4.170 -0.000 0.000 0.309 18 I C -0.075 176.028 176.117 -0.023 0.000 1.099 18 I CA -0.761 60.526 61.300 -0.022 0.000 0.989 18 I CB 2.105 40.086 38.000 -0.030 0.000 1.250 18 I HN 0.202 nan 8.210 nan 0.000 0.478 19 T N 1.140 115.678 114.554 -0.027 0.000 2.882 19 T HA 0.197 4.547 4.350 -0.000 0.000 0.287 19 T C -0.558 174.122 174.700 -0.034 0.000 0.992 19 T CA -0.193 61.892 62.100 -0.026 0.000 1.076 19 T CB 0.882 69.737 68.868 -0.022 0.000 0.961 19 T HN 0.622 nan 8.240 nan 0.000 0.490 20 C N 4.407 123.690 119.300 -0.029 0.000 2.135 20 C HA 0.600 5.060 4.460 -0.000 0.000 0.345 20 C C 1.179 176.151 174.990 -0.030 0.000 1.067 20 C CA -0.940 58.059 59.018 -0.032 0.000 1.517 20 C CB -2.314 25.409 27.740 -0.028 0.000 1.923 20 C HN 0.949 nan 8.230 nan 0.000 0.466 21 A N 5.183 127.981 122.820 -0.036 0.000 3.026 21 A HA 0.493 4.813 4.320 -0.000 0.000 0.272 21 A C 0.022 177.588 177.584 -0.029 0.000 1.782 21 A CA 0.218 52.236 52.037 -0.032 0.000 1.451 21 A CB -0.494 18.481 19.000 -0.041 0.000 1.081 21 A HN 1.002 nan 8.150 nan 0.000 0.611 22 D N -0.916 119.471 120.400 -0.023 0.000 2.913 22 D HA 0.011 4.651 4.640 -0.000 0.000 0.293 22 D C -0.577 175.713 176.300 -0.017 0.000 1.238 22 D CA -0.425 53.563 54.000 -0.020 0.000 0.738 22 D CB -0.052 40.732 40.800 -0.027 0.000 1.254 22 D HN 0.061 nan 8.370 nan 0.000 0.429 23 N N -0.716 117.976 118.700 -0.014 0.000 2.376 23 N HA 0.045 4.785 4.740 -0.000 0.000 0.249 23 N C 0.716 176.218 175.510 -0.013 0.000 1.140 23 N CA 0.266 53.309 53.050 -0.012 0.000 0.870 23 N CB -0.089 38.393 38.487 -0.008 0.000 1.124 23 N HN 0.557 nan 8.380 nan 0.000 0.505 24 T N -4.169 110.375 114.554 -0.016 0.000 3.072 24 T HA 0.174 4.524 4.350 -0.000 0.000 0.266 24 T C 1.487 176.179 174.700 -0.015 0.000 1.127 24 T CA 1.017 63.107 62.100 -0.017 0.000 1.107 24 T CB -0.295 68.559 68.868 -0.022 0.000 0.910 24 T HN 0.420 nan 8.240 nan 0.000 0.513 25 G N 0.731 109.523 108.800 -0.014 0.000 2.195 25 G HA2 0.049 4.009 3.960 -0.000 0.000 0.224 25 G HA3 0.049 4.009 3.960 -0.000 0.000 0.224 25 G C 0.174 175.067 174.900 -0.013 0.000 0.990 25 G CA -0.248 44.845 45.100 -0.012 0.000 0.639 25 G HN 1.201 nan 8.290 nan 0.000 0.514 26 A N 0.426 123.237 122.820 -0.016 0.000 2.253 26 A HA 0.805 5.125 4.320 -0.000 0.000 0.316 26 A C 1.118 178.692 177.584 -0.017 0.000 1.327 26 A CA 0.218 52.245 52.037 -0.017 0.000 0.917 26 A CB 0.471 19.459 19.000 -0.021 0.000 1.162 26 A HN 0.364 nan 8.150 nan 0.000 0.535 27 R N 1.481 121.972 120.500 -0.014 0.000 2.048 27 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 27 R C 0.618 176.909 176.300 -0.015 0.000 1.163 27 R CA 0.923 57.015 56.100 -0.013 0.000 0.956 27 R CB 0.026 30.320 30.300 -0.010 0.000 0.849 27 R HN 0.822 nan 8.270 nan 0.000 0.435 28 E N 1.029 121.221 120.200 -0.014 0.000 2.191 28 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 28 E C -1.137 175.452 176.600 -0.018 0.000 0.972 28 E CA -0.334 56.057 56.400 -0.015 0.000 0.804 28 E CB 1.022 30.715 29.700 -0.012 0.000 1.110 28 E HN 0.051 nan 8.360 nan 0.000 0.394 29 L N 3.643 124.853 121.223 -0.021 0.000 2.342 29 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 29 L C -0.320 176.538 176.870 -0.021 0.000 1.008 29 L CA -0.955 53.871 54.840 -0.023 0.000 0.818 29 L CB 1.877 43.918 42.059 -0.030 0.000 1.296 29 L HN 0.479 nan 8.230 nan 0.000 0.427 30 K N 2.220 122.609 120.400 -0.020 0.000 2.394 30 K HA 0.459 4.779 4.320 -0.000 0.000 0.260 30 K C -1.081 175.507 176.600 -0.019 0.000 0.967 30 K CA -0.597 55.679 56.287 -0.018 0.000 0.855 30 K CB 1.753 34.244 32.500 -0.015 0.000 1.101 30 K HN 0.370 nan 8.250 nan 0.000 0.433 31 V N 6.519 126.421 119.914 -0.020 0.000 2.599 31 V HA 0.004 4.124 4.120 -0.000 0.000 0.300 31 V C 1.306 177.391 176.094 -0.015 0.000 1.034 31 V CA 0.439 62.727 62.300 -0.020 0.000 1.115 31 V CB 0.654 32.463 31.823 -0.023 0.000 0.934 31 V HN 0.864 nan 8.190 nan 0.000 0.485 32 I N 1.832 122.396 120.570 -0.010 0.000 4.124 32 I HA 0.157 4.327 4.170 -0.000 0.000 0.311 32 I C 0.679 176.799 176.117 0.006 0.000 1.259 32 I CA 0.585 61.882 61.300 -0.005 0.000 1.315 32 I CB 0.876 38.874 38.000 -0.004 0.000 1.223 32 I HN 0.684 nan 8.210 nan 0.000 0.441 33 S N -0.515 115.193 115.700 0.013 0.000 2.611 33 S HA 0.470 4.940 4.470 -0.000 0.000 0.268 33 S C -0.922 173.703 174.600 0.041 0.000 1.156 33 S CA -0.508 57.713 58.200 0.035 0.000 0.817 33 S CB 2.945 66.171 63.200 0.044 0.000 1.122 33 S HN -0.213 nan 8.310 nan 0.000 0.466 34 V N 2.335 122.293 119.914 0.073 0.000 2.376 34 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 34 V C -0.059 176.129 176.094 0.156 0.000 1.015 34 V CA -0.615 61.733 62.300 0.080 0.000 0.834 34 V CB 0.746 32.553 31.823 -0.027 0.000 1.001 34 V HN 0.976 nan 8.190 nan 0.000 0.428 35 H N 3.867 122.973 119.070 0.060 0.000 3.152 35 H HA 0.177 4.733 4.556 0.000 0.000 0.328 35 H C 1.491 176.885 175.328 0.110 0.000 1.032 35 H CA 2.179 58.268 56.048 0.068 0.000 1.337 35 H CB 0.650 30.440 29.762 0.047 0.000 1.256 35 H HN 1.053 nan 8.280 nan 0.000 0.599 36 G N 2.702 111.320 108.800 -0.303 0.000 2.230 36 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 36 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 36 G C -0.005 174.929 174.900 0.058 0.000 0.987 36 G CA 1.030 46.072 45.100 -0.095 0.000 0.664 36 G HN 0.797 nan 8.290 nan 0.000 0.539 37 Y N 1.671 121.952 120.300 -0.032 0.000 2.323 37 Y HA 0.555 5.105 4.550 0.000 0.000 0.331 37 Y C 0.289 176.181 175.900 -0.012 0.000 1.092 37 Y CA -0.751 57.347 58.100 -0.004 0.000 1.150 37 Y CB 1.658 40.129 38.460 0.018 0.000 1.200 37 Y HN 0.514 nan 8.280 nan 0.000 0.472 38 S N 4.011 119.174 115.700 -0.897 0.000 2.594 38 S HA 0.768 5.238 4.470 -0.000 0.000 0.296 38 S C -0.108 173.864 174.600 -1.046 0.000 1.124 38 S CA -0.237 57.559 58.200 -0.672 0.000 1.011 38 S CB 1.358 64.373 63.200 -0.309 0.000 1.016 38 S HN 1.023 nan 8.310 nan 0.000 0.485 39 G N 1.153 109.544 108.800 -0.681 0.000 3.286 39 G HA2 0.657 4.617 3.960 -0.000 0.000 0.173 39 G HA3 0.657 4.617 3.960 -0.000 0.000 0.173 39 G C -0.157 174.679 174.900 -0.108 0.000 1.704 39 G CA -0.006 44.920 45.100 -0.290 0.000 1.041 39 G HN 1.096 nan 8.290 nan 0.000 0.561 40 T N -1.382 113.171 114.554 -0.002 0.000 2.830 40 T HA 0.370 4.720 4.350 -0.000 0.000 0.322 40 T C -1.001 173.716 174.700 0.028 0.000 1.501 40 T CA -0.633 61.468 62.100 0.002 0.000 1.036 40 T CB 1.367 70.239 68.868 0.007 0.000 1.379 40 T HN 0.552 nan 8.240 nan 0.000 0.493 41 K N 2.548 122.959 120.400 0.017 0.000 2.510 41 K HA -0.153 4.167 4.320 -0.000 0.000 0.272 41 K C 0.625 177.252 176.600 0.044 0.000 1.025 41 K CA 1.233 57.535 56.287 0.026 0.000 1.134 41 K CB -0.015 32.495 32.500 0.017 0.000 0.827 41 K HN 0.672 nan 8.250 nan 0.000 0.485 42 N N 0.568 119.305 118.700 0.061 0.000 2.946 42 N HA -0.266 4.474 4.740 -0.000 0.000 0.228 42 N C -0.188 175.407 175.510 0.142 0.000 0.873 42 N CA 1.495 54.600 53.050 0.092 0.000 1.029 42 N CB -0.887 37.636 38.487 0.061 0.000 1.047 42 N HN 0.731 nan 8.380 nan 0.000 0.612 43 R N 1.609 122.181 120.500 0.121 0.000 2.389 43 R HA 0.124 4.464 4.340 -0.000 0.000 0.295 43 R C -0.325 176.127 176.300 0.253 0.000 1.075 43 R CA -0.098 56.086 56.100 0.139 0.000 1.005 43 R CB 0.269 30.640 30.300 0.119 0.000 0.987 43 R HN 0.276 nan 8.270 nan 0.000 0.452 44 H N 5.450 124.557 119.070 0.060 0.000 2.848 44 H HA 0.107 4.663 4.556 -0.000 0.000 0.317 44 H C -1.743 173.625 175.328 0.067 0.000 1.046 44 H CA -1.922 54.157 56.048 0.052 0.000 1.470 44 H CB 0.667 30.443 29.762 0.023 0.000 1.483 44 H HN 0.485 nan 8.280 nan 0.000 0.548 45 P HA -0.027 nan 4.420 nan 0.000 0.264 45 P C -0.801 176.435 177.300 -0.108 0.000 1.193 45 P CA 0.062 63.234 63.100 0.119 0.000 0.763 45 P CB 0.781 32.608 31.700 0.211 0.000 0.810 46 K N 1.915 122.102 120.400 -0.356 0.000 2.207 46 K HA 0.836 5.156 4.320 -0.000 0.000 0.255 46 K C -0.988 175.408 176.600 -0.341 0.000 0.941 46 K CA -1.145 54.983 56.287 -0.265 0.000 0.825 46 K CB 2.017 34.416 32.500 -0.168 0.000 1.119 46 K HN 0.366 nan 8.250 nan 0.000 0.430 47 A N 1.792 124.508 122.820 -0.174 0.000 2.393 47 A HA 0.792 5.112 4.320 -0.000 0.000 0.306 47 A C -0.546 176.998 177.584 -0.066 0.000 1.050 47 A CA -0.418 51.543 52.037 -0.125 0.000 0.724 47 A CB 1.827 20.771 19.000 -0.093 0.000 1.248 47 A HN 0.903 nan 8.150 nan 0.000 0.424 48 G N -0.047 108.728 108.800 -0.041 0.000 3.243 48 G HA2 0.555 4.515 3.960 -0.000 0.000 0.248 48 G HA3 0.555 4.515 3.960 -0.000 0.000 0.248 48 G C -0.736 174.162 174.900 -0.002 0.000 1.267 48 G CA -0.878 44.213 45.100 -0.016 0.000 0.906 48 G HN 0.737 nan 8.290 nan 0.000 0.592 49 L N 0.918 122.146 121.223 0.009 0.000 2.455 49 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 49 L C 1.527 178.426 176.870 0.048 0.000 1.174 49 L CA 1.548 56.394 54.840 0.010 0.000 0.869 49 L CB 0.731 42.804 42.059 0.025 0.000 1.130 49 L HN 1.216 nan 8.230 nan 0.000 0.474 50 G N 2.377 111.230 108.800 0.088 0.000 2.136 50 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 50 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 50 G C -0.125 174.911 174.900 0.227 0.000 0.989 50 G CA -0.169 45.041 45.100 0.184 0.000 0.682 50 G HN 0.630 nan 8.290 nan 0.000 0.522 51 D N -0.109 120.371 120.400 0.134 0.000 2.181 51 D HA 0.480 5.120 4.640 -0.000 0.000 0.248 51 D C 0.236 176.568 176.300 0.053 0.000 1.020 51 D CA -0.356 53.711 54.000 0.113 0.000 0.891 51 D CB 1.460 42.290 40.800 0.051 0.000 1.187 51 D HN 0.257 nan 8.370 nan 0.000 0.443 52 K N 2.459 122.882 120.400 0.039 0.000 2.253 52 K HA 0.410 4.730 4.320 -0.000 0.000 0.277 52 K C -0.137 176.461 176.600 -0.004 0.000 1.053 52 K CA -0.441 55.789 56.287 -0.095 0.000 0.892 52 K CB 0.321 32.690 32.500 -0.220 0.000 1.102 52 K HN 0.507 nan 8.250 nan 0.000 0.469 53 I N -0.366 120.180 120.570 -0.040 0.000 3.133 53 I HA 0.546 4.716 4.170 -0.000 0.000 0.311 53 I C -0.733 175.380 176.117 -0.007 0.000 1.072 53 I CA -0.809 60.490 61.300 -0.001 0.000 1.015 53 I CB 2.383 40.370 38.000 -0.021 0.000 1.233 53 I HN 0.285 nan 8.210 nan 0.000 0.473 54 T N 2.451 117.010 114.554 0.009 0.000 2.797 54 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 54 T C -0.277 174.417 174.700 -0.009 0.000 0.991 54 T CA -0.353 61.750 62.100 0.004 0.000 0.979 54 T CB 1.742 70.622 68.868 0.021 0.000 0.943 54 T HN 0.459 nan 8.240 nan 0.000 0.444 55 V N 1.831 121.734 119.914 -0.018 0.000 3.158 55 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 55 V C -0.435 175.648 176.094 -0.018 0.000 1.181 55 V CA -1.095 61.193 62.300 -0.021 0.000 1.054 55 V CB 2.341 34.146 31.823 -0.030 0.000 1.085 55 V HN 0.983 nan 8.190 nan 0.000 0.446 56 S N -0.428 115.262 115.700 -0.018 0.000 2.547 56 S HA 0.691 5.161 4.470 -0.000 0.000 0.281 56 S C -1.098 173.492 174.600 -0.016 0.000 1.118 56 S CA -0.678 57.513 58.200 -0.015 0.000 0.947 56 S CB 1.593 64.786 63.200 -0.013 0.000 1.053 56 S HN 0.576 nan 8.310 nan 0.000 0.482 57 V N 4.094 123.999 119.914 -0.016 0.000 2.405 57 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 57 V C 1.233 177.319 176.094 -0.013 0.000 1.048 57 V CA -0.023 62.268 62.300 -0.015 0.000 0.966 57 V CB 0.034 31.848 31.823 -0.015 0.000 1.015 57 V HN 1.115 nan 8.190 nan 0.000 0.477 58 T N 3.723 118.269 114.554 -0.013 0.000 2.894 58 T HA 0.069 4.419 4.350 -0.000 0.000 0.258 58 T C 0.651 175.346 174.700 -0.010 0.000 1.043 58 T CA 0.966 63.059 62.100 -0.011 0.000 1.141 58 T CB 0.082 68.944 68.868 -0.011 0.000 0.873 58 T HN 0.539 nan 8.240 nan 0.000 0.449 59 K N 0.314 120.708 120.400 -0.010 0.000 2.427 59 K HA 0.610 4.930 4.320 -0.000 0.000 0.252 59 K C -0.303 176.291 176.600 -0.010 0.000 0.931 59 K CA -0.656 55.626 56.287 -0.009 0.000 0.793 59 K CB 2.587 35.083 32.500 -0.008 0.000 1.211 59 K HN 0.319 nan 8.250 nan 0.000 0.426 60 G N 0.218 109.013 108.800 -0.009 0.000 2.351 60 G HA2 0.015 3.975 3.960 -0.000 0.000 0.279 60 G HA3 0.015 3.975 3.960 -0.000 0.000 0.279 60 G C -1.065 173.830 174.900 -0.008 0.000 1.297 60 G CA -0.820 44.275 45.100 -0.009 0.000 0.886 60 G HN 0.506 nan 8.290 nan 0.000 0.493 61 T N 0.145 114.694 114.554 -0.008 0.000 2.853 61 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 61 T C -1.145 173.550 174.700 -0.007 0.000 0.978 61 T CA -0.295 61.800 62.100 -0.007 0.000 1.152 61 T CB 1.366 70.230 68.868 -0.007 0.000 0.914 61 T HN 0.219 nan 8.240 nan 0.000 0.539 62 P HA -0.231 nan 4.420 nan 0.000 0.222 62 P C 1.499 178.796 177.300 -0.006 0.000 1.154 62 P CA 1.342 64.439 63.100 -0.006 0.000 0.874 62 P CB 0.109 31.806 31.700 -0.005 0.000 0.787 63 E N -1.953 118.243 120.200 -0.007 0.000 2.158 63 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 63 E C 1.843 178.438 176.600 -0.008 0.000 0.982 63 E CA 0.917 57.313 56.400 -0.007 0.000 0.823 63 E CB -0.410 29.287 29.700 -0.007 0.000 0.766 63 E HN 0.293 nan 8.360 nan 0.000 0.468 64 M N 0.338 119.933 119.600 -0.009 0.000 2.388 64 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 64 M C 1.069 177.362 176.300 -0.011 0.000 1.088 64 M CA 0.426 55.720 55.300 -0.011 0.000 1.134 64 M CB -0.390 32.203 32.600 -0.012 0.000 1.384 64 M HN -0.111 nan 8.290 nan 0.000 0.447 65 R N 0.727 121.221 120.500 -0.010 0.000 2.698 65 R HA -0.026 4.314 4.340 -0.000 0.000 0.266 65 R C 0.621 176.916 176.300 -0.009 0.000 1.026 65 R CA 0.472 56.566 56.100 -0.009 0.000 1.102 65 R CB 0.376 30.671 30.300 -0.008 0.000 0.978 65 R HN 0.290 nan 8.270 nan 0.000 0.436 66 R N -0.182 120.312 120.500 -0.009 0.000 3.884 66 R HA -0.245 4.095 4.340 -0.000 0.000 0.464 66 R C -0.465 175.830 176.300 -0.009 0.000 0.963 66 R CA 1.387 57.481 56.100 -0.009 0.000 1.408 66 R CB -0.997 29.298 30.300 -0.008 0.000 2.054 66 R HN 0.699 nan 8.270 nan 0.000 0.522 67 Q N 1.110 120.904 119.800 -0.010 0.000 2.288 67 Q HA 0.312 4.652 4.340 -0.000 0.000 0.254 67 Q C -0.196 175.797 176.000 -0.012 0.000 0.932 67 Q CA -0.175 55.622 55.803 -0.011 0.000 0.902 67 Q CB 1.763 30.494 28.738 -0.012 0.000 1.203 67 Q HN -0.071 nan 8.270 nan 0.000 0.415 68 V N 5.812 125.720 119.914 -0.011 0.000 2.322 68 V HA 0.179 4.299 4.120 -0.000 0.000 0.258 68 V C 0.052 176.139 176.094 -0.013 0.000 1.074 68 V CA 0.136 62.430 62.300 -0.011 0.000 0.909 68 V CB -0.516 31.302 31.823 -0.007 0.000 1.090 68 V HN 0.556 nan 8.190 nan 0.000 0.486 69 L N 3.090 124.302 121.223 -0.018 0.000 2.299 69 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 69 L C 0.099 176.951 176.870 -0.030 0.000 1.012 69 L CA -0.820 54.005 54.840 -0.024 0.000 0.816 69 L CB 1.466 43.507 42.059 -0.030 0.000 1.355 69 L HN 0.382 nan 8.230 nan 0.000 0.457 70 E N -0.496 119.679 120.200 -0.042 0.000 2.212 70 E HA 0.785 5.135 4.350 -0.000 0.000 0.270 70 E C -1.254 175.292 176.600 -0.089 0.000 0.956 70 E CA -0.496 55.870 56.400 -0.057 0.000 0.825 70 E CB 2.145 31.809 29.700 -0.061 0.000 1.167 70 E HN 0.657 nan 8.360 nan 0.000 0.400 71 A N 1.758 124.508 122.820 -0.115 0.000 2.515 71 A HA 0.687 5.007 4.320 -0.000 0.000 0.299 71 A C -1.623 175.834 177.584 -0.212 0.000 1.179 71 A CA -0.572 51.375 52.037 -0.150 0.000 0.656 71 A CB 1.274 20.210 19.000 -0.106 0.000 1.306 71 A HN 0.359 nan 8.150 nan 0.000 0.459 72 V N -0.219 119.556 119.914 -0.232 0.000 2.876 72 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 72 V C -0.613 175.399 176.094 -0.137 0.000 1.085 72 V CA -0.642 61.497 62.300 -0.268 0.000 0.945 72 V CB 1.981 33.507 31.823 -0.496 0.000 1.017 72 V HN 0.742 nan 8.190 nan 0.000 0.428 73 V N 4.270 124.137 119.914 -0.078 0.000 2.408 73 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 73 V C 0.796 176.850 176.094 -0.067 0.000 1.047 73 V CA 0.235 62.496 62.300 -0.065 0.000 0.937 73 V CB 1.176 32.974 31.823 -0.043 0.000 0.999 73 V HN 0.726 nan 8.190 nan 0.000 0.472 74 V N 5.378 125.221 119.914 -0.119 0.000 2.795 74 V HA 0.227 4.347 4.120 -0.000 0.000 0.243 74 V C 0.896 176.766 176.094 -0.372 0.000 1.069 74 V CA 1.046 63.247 62.300 -0.165 0.000 1.089 74 V CB 0.029 31.770 31.823 -0.135 0.000 0.756 74 V HN 0.804 nan 8.190 nan 0.000 0.471 75 R N 0.121 120.360 120.500 -0.435 0.000 2.698 75 R HA 0.623 4.963 4.340 -0.000 0.000 0.275 75 R C -1.203 174.860 176.300 -0.394 0.000 1.001 75 R CA -0.515 55.095 56.100 -0.817 0.000 0.896 75 R CB 2.154 31.994 30.300 -0.767 0.000 1.218 75 R HN 0.432 nan 8.270 nan 0.000 0.462 76 Q N 0.952 120.594 119.800 -0.263 0.000 2.456 76 Q HA 0.475 4.815 4.340 -0.000 0.000 0.284 76 Q C -0.239 175.867 176.000 0.177 0.000 1.061 76 Q CA -1.095 54.709 55.803 0.002 0.000 0.799 76 Q CB 2.326 31.073 28.738 0.015 0.000 1.445 76 Q HN 0.412 nan 8.270 nan 0.000 0.411 77 R N 0.221 120.789 120.500 0.115 0.000 2.075 77 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 77 R C 0.162 176.524 176.300 0.103 0.000 1.114 77 R CA 0.583 56.754 56.100 0.119 0.000 0.972 77 R CB 0.035 30.376 30.300 0.068 0.000 0.869 77 R HN 0.465 nan 8.270 nan 0.000 0.437 78 K N 2.040 122.487 120.400 0.080 0.000 2.401 78 K HA 0.070 4.390 4.320 -0.000 0.000 0.278 78 K C -2.444 174.206 176.600 0.084 0.000 1.018 78 K CA -1.695 54.629 56.287 0.063 0.000 0.981 78 K CB 0.628 33.153 32.500 0.041 0.000 0.933 78 K HN -0.220 nan 8.250 nan 0.000 0.477 79 P HA 0.008 nan 4.420 nan 0.000 0.267 79 P C -0.808 176.525 177.300 0.053 0.000 1.201 79 P CA 0.245 63.372 63.100 0.044 0.000 0.775 79 P CB 0.299 32.011 31.700 0.019 0.000 0.854 80 I N -1.752 118.849 120.570 0.051 0.000 2.894 80 I HA 0.654 4.824 4.170 -0.000 0.000 0.302 80 I C -0.830 175.306 176.117 0.032 0.000 1.188 80 I CA -1.507 59.825 61.300 0.054 0.000 1.014 80 I CB 2.922 40.977 38.000 0.090 0.000 1.242 80 I HN 0.105 nan 8.210 nan 0.000 0.430 81 R N 4.060 124.576 120.500 0.026 0.000 2.338 81 R HA 0.577 4.917 4.340 -0.000 0.000 0.317 81 R C -0.808 175.501 176.300 0.015 0.000 0.968 81 R CA -0.603 55.506 56.100 0.015 0.000 0.849 81 R CB 1.443 31.750 30.300 0.012 0.000 1.128 81 R HN 0.796 nan 8.270 nan 0.000 0.448 82 R N 3.895 124.400 120.500 0.008 0.000 2.543 82 R HA 0.221 4.561 4.340 -0.000 0.000 0.268 82 R C -1.645 174.657 176.300 0.004 0.000 1.067 82 R CA -1.907 54.197 56.100 0.007 0.000 1.142 82 R CB 0.748 31.050 30.300 0.003 0.000 1.110 82 R HN 0.488 nan 8.270 nan 0.000 0.549 83 P HA -0.226 nan 4.420 nan 0.000 0.217 83 P C 0.260 177.560 177.300 -0.000 0.000 1.148 83 P CA 1.452 64.553 63.100 0.001 0.000 0.834 83 P CB 0.091 31.791 31.700 0.001 0.000 0.783 84 D N -2.392 118.007 120.400 -0.002 0.000 2.328 84 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 84 D C 1.442 177.739 176.300 -0.004 0.000 1.066 84 D CA 0.649 54.647 54.000 -0.004 0.000 0.861 84 D CB -0.426 40.371 40.800 -0.005 0.000 0.912 84 D HN 0.259 nan 8.370 nan 0.000 0.521 85 G N 0.220 109.018 108.800 -0.003 0.000 2.358 85 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.224 85 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.224 85 G C 0.668 175.564 174.900 -0.006 0.000 1.073 85 G CA 0.237 45.335 45.100 -0.004 0.000 0.635 85 G HN 0.482 nan 8.290 nan 0.000 0.509 86 T N 3.168 117.716 114.554 -0.010 0.000 2.785 86 T HA 0.428 4.778 4.350 -0.000 0.000 0.341 86 T C 0.605 175.295 174.700 -0.016 0.000 1.093 86 T CA 0.370 62.460 62.100 -0.016 0.000 1.103 86 T CB 0.652 69.507 68.868 -0.022 0.000 1.011 86 T HN 0.447 nan 8.240 nan 0.000 0.549 87 R N 0.326 120.811 120.500 -0.024 0.000 2.778 87 R HA 0.733 5.073 4.340 -0.000 0.000 0.277 87 R C -1.167 175.102 176.300 -0.052 0.000 0.977 87 R CA -0.833 55.252 56.100 -0.025 0.000 0.950 87 R CB 1.755 32.043 30.300 -0.020 0.000 1.165 87 R HN 0.429 nan 8.270 nan 0.000 0.474 88 V N 2.134 122.011 119.914 -0.061 0.000 2.623 88 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 88 V C -0.469 175.530 176.094 -0.157 0.000 1.054 88 V CA -0.936 61.275 62.300 -0.148 0.000 0.882 88 V CB 2.091 33.828 31.823 -0.143 0.000 1.002 88 V HN 0.761 nan 8.190 nan 0.000 0.424 89 K N 3.131 123.374 120.400 -0.261 0.000 2.477 89 K HA 0.813 5.133 4.320 -0.000 0.000 0.255 89 K C -1.728 174.701 176.600 -0.284 0.000 0.952 89 K CA -0.733 55.478 56.287 -0.126 0.000 0.826 89 K CB 2.498 34.986 32.500 -0.019 0.000 1.331 89 K HN 0.287 nan 8.250 nan 0.000 0.437 90 F N 0.543 120.495 119.950 0.003 0.000 2.509 90 F HA 0.268 4.795 4.527 -0.000 0.000 0.334 90 F C 1.793 177.595 175.800 0.002 0.000 1.060 90 F CA -0.895 57.107 58.000 0.003 0.000 0.997 90 F CB 1.235 40.238 39.000 0.005 0.000 1.271 90 F HN 0.760 nan 8.300 nan 0.000 0.488 91 E N 0.520 120.848 120.200 0.213 0.000 2.204 91 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 91 E C -0.363 176.296 176.600 0.099 0.000 0.989 91 E CA 1.145 57.613 56.400 0.113 0.000 0.824 91 E CB -0.130 29.622 29.700 0.087 0.000 0.756 91 E HN 0.773 nan 8.360 nan 0.000 0.477 92 D N -1.257 119.213 120.400 0.116 0.000 2.752 92 D HA 0.167 4.807 4.640 -0.000 0.000 0.313 92 D C -0.733 175.584 176.300 0.028 0.000 1.225 92 D CA -0.751 53.284 54.000 0.058 0.000 0.976 92 D CB 0.051 40.870 40.800 0.031 0.000 1.443 92 D HN -0.200 nan 8.370 nan 0.000 0.515 93 N N -0.624 118.073 118.700 -0.005 0.000 2.392 93 N HA 0.677 5.417 4.740 -0.000 0.000 0.283 93 N C -0.988 174.488 175.510 -0.057 0.000 1.003 93 N CA -0.397 52.630 53.050 -0.038 0.000 0.892 93 N CB 1.824 40.298 38.487 -0.022 0.000 1.193 93 N HN 0.667 nan 8.380 nan 0.000 0.487 94 A N 0.754 123.516 122.820 -0.097 0.000 2.606 94 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 94 A C -1.543 175.981 177.584 -0.099 0.000 1.082 94 A CA -0.613 51.373 52.037 -0.085 0.000 0.685 94 A CB 1.629 20.581 19.000 -0.079 0.000 1.284 94 A HN 0.674 nan 8.150 nan 0.000 0.408 95 A N -0.203 122.569 122.820 -0.080 0.000 2.566 95 A HA 0.774 5.094 4.320 -0.000 0.000 0.292 95 A C -1.443 176.095 177.584 -0.077 0.000 1.112 95 A CA -0.491 51.495 52.037 -0.084 0.000 0.707 95 A CB 1.378 20.329 19.000 -0.081 0.000 1.302 95 A HN 1.568 nan 8.150 nan 0.000 0.409 96 V N 1.961 121.822 119.914 -0.088 0.000 2.384 96 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 96 V C -0.040 175.997 176.094 -0.096 0.000 1.020 96 V CA -0.278 61.974 62.300 -0.081 0.000 0.850 96 V CB 1.199 32.978 31.823 -0.073 0.000 0.987 96 V HN 0.702 nan 8.190 nan 0.000 0.436 97 I N 5.024 125.549 120.570 -0.075 0.000 2.668 97 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 97 I C 0.108 176.173 176.117 -0.087 0.000 1.168 97 I CA 0.717 61.971 61.300 -0.077 0.000 1.424 97 I CB 0.627 38.594 38.000 -0.056 0.000 1.377 97 I HN 0.319 nan 8.210 nan 0.000 0.560 98 V N 5.696 125.545 119.914 -0.108 0.000 3.046 98 V HA 0.366 4.486 4.120 -0.000 0.000 0.316 98 V C -0.523 175.517 176.094 -0.092 0.000 1.104 98 V CA -0.515 61.714 62.300 -0.118 0.000 1.006 98 V CB 2.477 34.182 31.823 -0.196 0.000 1.058 98 V HN 0.938 nan 8.190 nan 0.000 0.440 99 D N 0.872 121.227 120.400 -0.076 0.000 2.549 99 D HA 0.270 4.910 4.640 -0.000 0.000 0.270 99 D C 0.891 177.160 176.300 -0.052 0.000 1.181 99 D CA -0.262 53.706 54.000 -0.053 0.000 1.070 99 D CB 0.603 41.382 40.800 -0.036 0.000 1.154 99 D HN 0.527 nan 8.370 nan 0.000 0.602 100 E N -0.532 119.648 120.200 -0.032 0.000 2.108 100 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 100 E C 1.243 177.829 176.600 -0.024 0.000 1.022 100 E CA 1.470 57.856 56.400 -0.023 0.000 0.823 100 E CB -0.309 29.386 29.700 -0.009 0.000 0.744 100 E HN 0.448 nan 8.360 nan 0.000 0.456 101 N N 0.479 119.167 118.700 -0.020 0.000 2.515 101 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 101 N C -0.196 175.305 175.510 -0.014 0.000 1.109 101 N CA 0.540 53.584 53.050 -0.010 0.000 0.903 101 N CB 0.264 38.749 38.487 -0.003 0.000 0.969 101 N HN 0.278 nan 8.380 nan 0.000 0.450 102 E N -0.317 119.854 120.200 -0.048 0.000 3.435 102 E HA -0.111 4.239 4.350 -0.000 0.000 0.312 102 E C -1.255 175.313 176.600 -0.053 0.000 0.869 102 E CA 0.339 56.691 56.400 -0.081 0.000 1.112 102 E CB -1.381 28.299 29.700 -0.034 0.000 1.561 102 E HN 0.369 nan 8.360 nan 0.000 0.417 103 D N 1.840 122.217 120.400 -0.037 0.000 2.210 103 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 103 D C -2.063 174.214 176.300 -0.039 0.000 1.078 103 D CA -1.585 52.401 54.000 -0.023 0.000 0.875 103 D CB 0.925 41.718 40.800 -0.011 0.000 1.175 103 D HN -0.089 nan 8.370 nan 0.000 0.440 104 P HA -0.037 nan 4.420 nan 0.000 0.264 104 P C 0.624 177.904 177.300 -0.034 0.000 1.183 104 P CA -0.063 63.012 63.100 -0.042 0.000 0.763 104 P CB 1.199 32.882 31.700 -0.029 0.000 0.807 105 R N 2.466 122.943 120.500 -0.038 0.000 2.189 105 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 105 R C 1.167 177.454 176.300 -0.023 0.000 1.092 105 R CA 1.044 57.126 56.100 -0.030 0.000 0.989 105 R CB -0.291 29.989 30.300 -0.033 0.000 0.876 105 R HN 0.644 nan 8.270 nan 0.000 0.457 106 G N -1.584 107.202 108.800 -0.024 0.000 2.537 106 G HA2 0.218 4.178 3.960 -0.000 0.000 0.297 106 G HA3 0.218 4.178 3.960 -0.000 0.000 0.297 106 G C 0.192 175.084 174.900 -0.013 0.000 1.310 106 G CA -0.324 44.765 45.100 -0.018 0.000 1.027 106 G HN 0.109 nan 8.290 nan 0.000 0.505 107 T N -0.311 114.237 114.554 -0.010 0.000 3.045 107 T HA 0.197 4.547 4.350 -0.000 0.000 0.239 107 T C 0.483 175.180 174.700 -0.005 0.000 1.008 107 T CA 0.640 62.736 62.100 -0.007 0.000 1.143 107 T CB 0.059 68.924 68.868 -0.005 0.000 0.894 107 T HN 0.534 nan 8.240 nan 0.000 0.451 108 E N 0.866 121.062 120.200 -0.006 0.000 2.238 108 E HA 0.563 4.913 4.350 -0.000 0.000 0.267 108 E C -1.269 175.327 176.600 -0.006 0.000 0.887 108 E CA -0.537 55.860 56.400 -0.004 0.000 0.769 108 E CB 2.188 31.887 29.700 -0.002 0.000 1.187 108 E HN 0.161 nan 8.360 nan 0.000 0.416 109 L N 2.698 123.919 121.223 -0.004 0.000 2.295 109 L HA 0.410 4.750 4.340 -0.000 0.000 0.285 109 L C -0.145 176.723 176.870 -0.003 0.000 1.035 109 L CA -0.765 54.071 54.840 -0.007 0.000 0.806 109 L CB 0.870 42.926 42.059 -0.005 0.000 1.214 109 L HN 0.343 nan 8.230 nan 0.000 0.426 110 K N 2.492 122.888 120.400 -0.006 0.000 2.183 110 K HA 0.677 4.997 4.320 -0.000 0.000 0.274 110 K C 0.356 176.957 176.600 0.001 0.000 1.009 110 K CA -0.341 55.945 56.287 -0.001 0.000 0.888 110 K CB 1.655 34.153 32.500 -0.004 0.000 1.078 110 K HN 0.805 nan 8.250 nan 0.000 0.459 111 G N 3.122 111.930 108.800 0.012 0.000 2.796 111 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.571 111 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.571 111 G C -2.803 172.117 174.900 0.032 0.000 1.370 111 G CA -1.062 44.052 45.100 0.024 0.000 0.856 111 G HN 0.479 nan 8.290 nan 0.000 0.538 112 P HA 0.703 nan 4.420 nan 0.000 0.278 112 P C -0.260 177.079 177.300 0.066 0.000 1.258 112 P CA -0.376 62.779 63.100 0.092 0.000 0.811 112 P CB 1.284 33.081 31.700 0.160 0.000 1.063 113 I N -0.261 120.359 120.570 0.084 0.000 2.769 113 I HA 0.430 4.600 4.170 -0.000 0.000 0.298 113 I C -0.061 176.126 176.117 0.116 0.000 1.128 113 I CA -1.384 59.932 61.300 0.026 0.000 1.031 113 I CB 2.295 40.305 38.000 0.017 0.000 1.235 113 I HN 0.321 nan 8.210 nan 0.000 0.423 114 A N 4.247 127.121 122.820 0.089 0.000 2.409 114 A HA 0.331 4.651 4.320 -0.000 0.000 0.262 114 A C 1.343 178.997 177.584 0.116 0.000 1.113 114 A CA -0.361 51.808 52.037 0.220 0.000 0.790 114 A CB 0.355 19.518 19.000 0.272 0.000 1.046 114 A HN 0.975 nan 8.150 nan 0.000 0.496 115 R N 1.935 122.499 120.500 0.107 0.000 2.133 115 R HA -0.267 4.073 4.340 -0.000 0.000 0.245 115 R C 0.961 177.283 176.300 0.037 0.000 1.137 115 R CA 2.262 58.398 56.100 0.059 0.000 0.947 115 R CB -0.674 29.654 30.300 0.046 0.000 0.865 115 R HN 0.661 nan 8.270 nan 0.000 0.437 116 E N 0.687 120.912 120.200 0.041 0.000 2.208 116 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 116 E C 2.000 178.585 176.600 -0.024 0.000 1.014 116 E CA 1.877 58.282 56.400 0.008 0.000 0.819 116 E CB -0.241 29.473 29.700 0.024 0.000 0.735 116 E HN 0.323 nan 8.360 nan 0.000 0.469 117 V N 0.583 120.504 119.914 0.012 0.000 2.490 117 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 117 V C 2.168 178.248 176.094 -0.023 0.000 1.061 117 V CA 1.456 63.770 62.300 0.024 0.000 1.064 117 V CB -1.050 30.834 31.823 0.103 0.000 0.670 117 V HN 0.374 nan 8.190 nan 0.000 0.461 118 A N -0.178 122.638 122.820 -0.007 0.000 1.848 118 A HA -0.379 3.941 4.320 -0.000 0.000 0.217 118 A C 2.100 179.635 177.584 -0.082 0.000 1.220 118 A CA 2.326 54.353 52.037 -0.016 0.000 0.645 118 A CB -0.909 18.087 19.000 -0.006 0.000 0.842 118 A HN 0.553 nan 8.150 nan 0.000 0.451 119 Q N -1.314 118.429 119.800 -0.095 0.000 2.595 119 Q HA -0.209 4.131 4.340 -0.000 0.000 0.219 119 Q C 1.873 177.725 176.000 -0.247 0.000 0.984 119 Q CA 1.365 57.090 55.803 -0.130 0.000 0.910 119 Q CB -0.129 28.549 28.738 -0.101 0.000 0.956 119 Q HN 0.623 nan 8.270 nan 0.000 0.533 120 R N -1.991 118.252 120.500 -0.429 0.000 2.428 120 R HA 0.153 4.493 4.340 -0.000 0.000 0.193 120 R C -0.312 175.472 176.300 -0.861 0.000 0.852 120 R CA 0.061 55.656 56.100 -0.843 0.000 1.055 120 R CB 0.919 30.328 30.300 -1.485 0.000 1.343 120 R HN 0.014 nan 8.270 nan 0.000 0.655 121 F N 0.360 120.299 119.950 -0.019 0.000 2.453 121 F HA 0.349 4.876 4.527 -0.000 0.000 0.358 121 F C 1.267 177.057 175.800 -0.017 0.000 1.129 121 F CA -0.920 57.067 58.000 -0.023 0.000 1.200 121 F CB 1.329 40.311 39.000 -0.031 0.000 1.431 121 F HN 0.078 nan 8.300 nan 0.000 0.503 122 G N 1.449 110.301 108.800 0.087 0.000 2.739 122 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.216 122 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.216 122 G C 1.885 176.824 174.900 0.066 0.000 1.298 122 G CA 1.434 46.565 45.100 0.052 0.000 0.804 122 G HN 0.574 nan 8.290 nan 0.000 0.623 123 S N 0.075 115.812 115.700 0.062 0.000 2.413 123 S HA -0.210 4.260 4.470 -0.000 0.000 0.237 123 S C 2.257 176.885 174.600 0.046 0.000 1.044 123 S CA 2.144 60.371 58.200 0.045 0.000 1.024 123 S CB -0.714 62.507 63.200 0.034 0.000 0.829 123 S HN 0.209 nan 8.310 nan 0.000 0.475 124 V N 2.380 122.340 119.914 0.076 0.000 2.358 124 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 124 V C 3.165 179.291 176.094 0.053 0.000 1.047 124 V CA 1.500 63.835 62.300 0.057 0.000 1.035 124 V CB -1.649 30.226 31.823 0.086 0.000 0.658 124 V HN 0.705 nan 8.190 nan 0.000 0.452 125 A N 1.119 123.981 122.820 0.070 0.000 1.858 125 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 125 A C 2.358 179.962 177.584 0.033 0.000 1.190 125 A CA 2.164 54.231 52.037 0.049 0.000 0.617 125 A CB -0.973 18.054 19.000 0.044 0.000 0.827 125 A HN 0.701 nan 8.150 nan 0.000 0.443 126 S N -0.740 114.978 115.700 0.029 0.000 2.711 126 S HA 0.351 4.821 4.470 -0.000 0.000 0.237 126 S C 0.991 175.601 174.600 0.017 0.000 0.971 126 S CA 0.813 59.025 58.200 0.020 0.000 0.964 126 S CB -0.255 62.956 63.200 0.018 0.000 0.775 126 S HN 1.018 nan 8.310 nan 0.000 0.540 127 A N -0.241 122.590 122.820 0.018 0.000 2.551 127 A HA 0.787 5.107 4.320 -0.000 0.000 0.252 127 A C 0.879 178.470 177.584 0.012 0.000 1.199 127 A CA 0.150 52.194 52.037 0.012 0.000 0.972 127 A CB -0.001 19.005 19.000 0.009 0.000 1.153 127 A HN 0.732 nan 8.150 nan 0.000 0.559 128 A N -0.115 122.715 122.820 0.017 0.000 2.388 128 A HA 0.524 4.844 4.320 -0.000 0.000 0.257 128 A C 1.167 178.762 177.584 0.018 0.000 1.095 128 A CA 0.587 52.635 52.037 0.018 0.000 0.791 128 A CB 0.192 19.207 19.000 0.025 0.000 1.029 128 A HN 0.233 nan 8.150 nan 0.000 0.489 129 T N 1.603 116.167 114.554 0.018 0.000 2.866 129 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 129 T C 0.546 175.259 174.700 0.023 0.000 1.033 129 T CA 1.054 63.165 62.100 0.018 0.000 1.145 129 T CB -0.137 68.741 68.868 0.016 0.000 0.866 129 T HN 0.623 nan 8.240 nan 0.000 0.434 130 M N 1.204 120.822 119.600 0.030 0.000 2.259 130 M HA 0.498 4.978 4.480 -0.000 0.000 0.304 130 M C -1.459 174.871 176.300 0.051 0.000 1.019 130 M CA -0.329 54.994 55.300 0.038 0.000 0.922 130 M CB 2.775 35.401 32.600 0.044 0.000 1.600 130 M HN 0.013 nan 8.290 nan 0.000 0.433 131 I N 3.748 124.348 120.570 0.049 0.000 2.390 131 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 131 I C -0.231 175.927 176.117 0.067 0.000 1.016 131 I CA -0.799 60.538 61.300 0.061 0.000 1.151 131 I CB 1.398 39.425 38.000 0.046 0.000 1.293 131 I HN 0.421 nan 8.210 nan 0.000 0.458 132 V N 0.000 119.975 119.914 0.102 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.349 62.300 0.082 0.000 1.235 132 V CB 0.000 31.876 31.823 0.088 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556