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 1yit_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGEADADVED IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.055 177.300 -0.409 0.000 1.155 1 P CA 0.000 62.792 63.100 -0.513 0.000 0.800 1 P CB 0.000 31.518 31.700 -0.304 0.000 0.726 2 V N -0.803 118.912 119.914 -0.333 0.000 3.052 2 V HA 0.045 4.165 4.120 0.000 0.000 0.254 2 V C 1.734 177.785 176.094 -0.072 0.000 1.100 2 V CA 1.634 63.859 62.300 -0.125 0.000 1.112 2 V CB -1.065 30.760 31.823 0.004 0.000 0.738 2 V HN 0.457 nan 8.190 nan 0.000 0.469 3 Y N -0.643 119.592 120.300 -0.109 0.000 2.467 3 Y HA 0.733 5.283 4.550 0.000 0.000 0.250 3 Y C 0.409 176.248 175.900 -0.102 0.000 1.155 3 Y CA -0.916 57.137 58.100 -0.078 0.000 1.249 3 Y CB -0.550 37.871 38.460 -0.066 0.000 1.146 3 Y HN 0.007 nan 8.280 nan 0.000 0.524 4 V N 2.776 122.361 119.914 -0.548 0.000 2.350 4 V HA 0.174 4.294 4.120 0.000 0.000 0.276 4 V C -0.205 175.735 176.094 -0.256 0.000 1.028 4 V CA -0.480 61.438 62.300 -0.635 0.000 0.860 4 V CB 1.392 32.576 31.823 -1.065 0.000 0.990 4 V HN 0.337 nan 8.190 nan 0.000 0.453 5 D N 4.050 124.395 120.400 -0.092 0.000 2.433 5 D HA 0.200 4.840 4.640 0.000 0.000 0.211 5 D C -0.272 176.127 176.300 0.165 0.000 1.114 5 D CA 0.598 54.624 54.000 0.044 0.000 0.837 5 D CB 0.941 41.840 40.800 0.165 0.000 0.984 5 D HN 0.530 nan 8.370 nan 0.000 0.505 6 F N -0.255 119.823 119.950 0.213 0.000 2.650 6 F HA 0.454 4.981 4.527 -0.000 0.000 0.310 6 F C -1.405 174.505 175.800 0.184 0.000 1.112 6 F CA -1.611 56.483 58.000 0.157 0.000 0.986 6 F CB 1.017 40.093 39.000 0.127 0.000 1.285 6 F HN -0.404 nan 8.300 nan 0.000 0.440 7 D N 2.195 122.809 120.400 0.356 0.000 2.317 7 D HA 0.458 5.098 4.640 0.000 0.000 0.234 7 D C -0.960 175.519 176.300 0.298 0.000 1.112 7 D CA -0.278 53.872 54.000 0.251 0.000 0.840 7 D CB 1.796 42.666 40.800 0.117 0.000 1.078 7 D HN 0.557 nan 8.370 nan 0.000 0.486 8 V N 6.621 126.734 119.914 0.332 0.000 2.415 8 V HA 0.222 4.342 4.120 0.000 0.000 0.267 8 V C -1.788 174.394 176.094 0.146 0.000 1.042 8 V CA -1.344 61.107 62.300 0.251 0.000 1.000 8 V CB 0.574 32.571 31.823 0.290 0.000 1.015 8 V HN 0.630 nan 8.190 nan 0.000 0.478 9 P HA 0.019 nan 4.420 nan 0.000 0.261 9 P C 0.951 178.291 177.300 0.067 0.000 1.183 9 P CA 0.506 63.647 63.100 0.067 0.000 0.761 9 P CB 0.737 32.464 31.700 0.044 0.000 0.785 10 A N 4.741 127.597 122.820 0.060 0.000 1.916 10 A HA -0.347 3.973 4.320 0.000 0.000 0.224 10 A C 1.952 179.571 177.584 0.058 0.000 1.366 10 A CA 2.468 54.540 52.037 0.059 0.000 0.692 10 A CB -1.435 17.592 19.000 0.045 0.000 0.841 10 A HN 0.567 nan 8.150 nan 0.000 0.480 11 D N -0.552 119.875 120.400 0.045 0.000 2.106 11 D HA -0.188 4.452 4.640 0.000 0.000 0.191 11 D C 1.975 178.303 176.300 0.046 0.000 0.997 11 D CA 1.548 55.572 54.000 0.040 0.000 0.834 11 D CB -0.482 40.335 40.800 0.029 0.000 0.956 11 D HN 0.488 nan 8.370 nan 0.000 0.448 12 L N 0.943 122.192 121.223 0.044 0.000 2.013 12 L HA -0.236 4.104 4.340 0.000 0.000 0.212 12 L C 2.537 179.447 176.870 0.068 0.000 1.073 12 L CA 1.602 56.467 54.840 0.041 0.000 0.753 12 L CB -0.207 41.870 42.059 0.029 0.000 0.890 12 L HN 0.049 nan 8.230 nan 0.000 0.432 13 E N -0.332 119.922 120.200 0.090 0.000 2.077 13 E HA -0.263 4.087 4.350 0.000 0.000 0.193 13 E C 1.669 178.347 176.600 0.129 0.000 0.989 13 E CA 1.608 58.084 56.400 0.127 0.000 0.800 13 E CB 0.020 29.800 29.700 0.133 0.000 0.746 13 E HN 0.534 nan 8.360 nan 0.000 0.452 14 D N 0.922 121.379 120.400 0.095 0.000 2.097 14 D HA -0.176 4.464 4.640 0.000 0.000 0.195 14 D C 1.598 177.950 176.300 0.087 0.000 0.989 14 D CA 1.154 55.204 54.000 0.084 0.000 0.827 14 D CB -0.333 40.503 40.800 0.061 0.000 0.966 14 D HN 0.280 nan 8.370 nan 0.000 0.456 15 D N 0.999 121.445 120.400 0.077 0.000 2.092 15 D HA -0.142 4.498 4.640 0.000 0.000 0.193 15 D C 2.117 178.482 176.300 0.108 0.000 0.994 15 D CA 1.367 55.411 54.000 0.072 0.000 0.828 15 D CB -0.318 40.512 40.800 0.051 0.000 0.963 15 D HN 0.110 nan 8.370 nan 0.000 0.450 16 A N 1.158 124.065 122.820 0.146 0.000 1.873 16 A HA -0.193 4.127 4.320 0.000 0.000 0.218 16 A C 2.507 180.299 177.584 0.347 0.000 1.193 16 A CA 1.334 53.530 52.037 0.265 0.000 0.629 16 A CB -1.020 18.138 19.000 0.263 0.000 0.826 16 A HN 0.233 nan 8.150 nan 0.000 0.447 17 L N -0.764 120.612 121.223 0.256 0.000 2.079 17 L HA -0.233 4.107 4.340 0.000 0.000 0.210 17 L C 2.653 179.553 176.870 0.051 0.000 1.081 17 L CA 1.631 56.542 54.840 0.118 0.000 0.752 17 L CB -0.679 41.443 42.059 0.105 0.000 0.896 17 L HN 0.515 nan 8.230 nan 0.000 0.433 18 E N 0.283 120.527 120.200 0.073 0.000 2.023 18 E HA -0.265 4.085 4.350 0.000 0.000 0.196 18 E C 2.327 178.949 176.600 0.036 0.000 1.003 18 E CA 1.325 57.752 56.400 0.046 0.000 0.809 18 E CB -0.249 29.481 29.700 0.049 0.000 0.755 18 E HN 0.512 nan 8.360 nan 0.000 0.449 19 A N 1.287 124.149 122.820 0.069 0.000 1.948 19 A HA -0.205 4.115 4.320 0.000 0.000 0.220 19 A C 2.171 179.778 177.584 0.038 0.000 1.177 19 A CA 1.226 53.305 52.037 0.070 0.000 0.636 19 A CB -0.560 18.513 19.000 0.120 0.000 0.815 19 A HN 0.205 nan 8.150 nan 0.000 0.449 20 L N 0.092 121.312 121.223 -0.005 0.000 2.017 20 L HA -0.149 4.191 4.340 0.000 0.000 0.208 20 L C 2.257 179.059 176.870 -0.114 0.000 1.073 20 L CA 2.363 57.111 54.840 -0.152 0.000 0.745 20 L CB -0.731 41.063 42.059 -0.442 0.000 0.894 20 L HN 0.510 nan 8.230 nan 0.000 0.432 21 E N -0.775 119.373 120.200 -0.088 0.000 2.118 21 E HA -0.227 4.123 4.350 0.000 0.000 0.195 21 E C 2.142 178.711 176.600 -0.052 0.000 0.992 21 E CA 1.908 58.262 56.400 -0.077 0.000 0.804 21 E CB -0.301 29.366 29.700 -0.055 0.000 0.741 21 E HN 0.615 nan 8.360 nan 0.000 0.458 22 V N -1.575 118.322 119.914 -0.028 0.000 2.591 22 V HA 0.049 4.169 4.120 0.000 0.000 0.249 22 V C 2.274 178.358 176.094 -0.016 0.000 1.053 22 V CA 1.317 63.607 62.300 -0.016 0.000 1.068 22 V CB -0.465 31.358 31.823 -0.001 0.000 0.689 22 V HN 0.159 nan 8.190 nan 0.000 0.462 23 A N 2.407 125.217 122.820 -0.016 0.000 1.940 23 A HA -0.219 4.101 4.320 0.000 0.000 0.219 23 A C 2.407 179.976 177.584 -0.024 0.000 1.176 23 A CA 2.295 54.326 52.037 -0.010 0.000 0.631 23 A CB -0.566 18.433 19.000 -0.002 0.000 0.814 23 A HN 0.828 nan 8.150 nan 0.000 0.446 24 R N -0.844 119.629 120.500 -0.045 0.000 2.119 24 R HA 0.014 4.354 4.340 0.000 0.000 0.222 24 R C 0.652 176.930 176.300 -0.036 0.000 1.088 24 R CA 1.465 57.536 56.100 -0.047 0.000 0.984 24 R CB -0.434 29.824 30.300 -0.071 0.000 0.884 24 R HN 0.304 nan 8.270 nan 0.000 0.447 25 D N -0.105 120.275 120.400 -0.033 0.000 2.339 25 D HA 0.042 4.682 4.640 0.000 0.000 0.217 25 D C 0.607 176.898 176.300 -0.016 0.000 1.050 25 D CA 0.757 54.742 54.000 -0.026 0.000 0.856 25 D CB 0.869 41.652 40.800 -0.027 0.000 0.922 25 D HN 0.311 nan 8.370 nan 0.000 0.518 26 T N -1.219 113.327 114.554 -0.013 0.000 3.019 26 T HA 0.249 4.599 4.350 0.000 0.000 0.247 26 T C 1.086 175.783 174.700 -0.004 0.000 0.992 26 T CA 0.330 62.426 62.100 -0.006 0.000 1.036 26 T CB 1.370 70.236 68.868 -0.002 0.000 1.063 26 T HN 0.165 nan 8.240 nan 0.000 0.476 27 G N 0.922 109.719 108.800 -0.004 0.000 3.291 27 G HA2 0.735 4.695 3.960 0.000 0.000 0.173 27 G HA3 0.735 4.695 3.960 0.000 0.000 0.173 27 G C -1.456 173.442 174.900 -0.004 0.000 1.099 27 G CA -0.029 45.071 45.100 -0.001 0.000 0.794 27 G HN 0.465 nan 8.290 nan 0.000 0.651 28 A N -0.865 121.955 122.820 0.000 0.000 2.401 28 A HA 0.814 5.134 4.320 0.000 0.000 0.310 28 A C -0.671 176.913 177.584 0.000 0.000 1.075 28 A CA -0.290 51.746 52.037 -0.002 0.000 0.746 28 A CB 1.733 20.735 19.000 0.003 0.000 1.277 28 A HN 1.931 nan 8.150 nan 0.000 0.425 29 V N -1.231 118.678 119.914 -0.008 0.000 3.007 29 V HA 0.786 4.906 4.120 0.000 0.000 0.311 29 V C -1.214 174.875 176.094 -0.007 0.000 1.120 29 V CA -1.199 61.095 62.300 -0.010 0.000 0.980 29 V CB 2.106 33.903 31.823 -0.043 0.000 1.033 29 V HN 0.691 nan 8.190 nan 0.000 0.429 30 K N 2.329 122.732 120.400 0.004 0.000 2.274 30 K HA 0.573 4.893 4.320 0.000 0.000 0.262 30 K C -0.986 175.616 176.600 0.003 0.000 0.961 30 K CA -0.423 55.868 56.287 0.008 0.000 0.833 30 K CB 2.040 34.553 32.500 0.022 0.000 1.102 30 K HN 0.893 nan 8.250 nan 0.000 0.436 31 K N 0.818 121.216 120.400 -0.003 0.000 2.307 31 K HA 0.705 5.025 4.320 0.000 0.000 0.263 31 K C -0.062 176.542 176.600 0.007 0.000 0.973 31 K CA -0.987 55.297 56.287 -0.005 0.000 0.846 31 K CB 1.611 34.101 32.500 -0.018 0.000 1.100 31 K HN 0.719 nan 8.250 nan 0.000 0.438 32 G N 1.400 110.209 108.800 0.016 0.000 3.014 32 G HA2 -0.168 3.792 3.960 0.000 0.000 0.683 32 G HA3 -0.168 3.792 3.960 0.000 0.000 0.683 32 G C 0.390 175.307 174.900 0.028 0.000 1.271 32 G CA -0.663 44.449 45.100 0.020 0.000 0.843 32 G HN 0.422 nan 8.290 nan 0.000 0.612 33 T N 1.739 116.312 114.554 0.032 0.000 2.624 33 T HA -0.257 4.093 4.350 0.000 0.000 0.268 33 T C 2.335 177.070 174.700 0.060 0.000 1.041 33 T CA 2.124 64.250 62.100 0.044 0.000 1.159 33 T CB -0.282 68.620 68.868 0.056 0.000 0.863 33 T HN 0.666 nan 8.240 nan 0.000 0.434 34 N N 0.959 119.687 118.700 0.046 0.000 2.036 34 N HA -0.142 4.598 4.740 0.000 0.000 0.195 34 N C 1.858 177.392 175.510 0.039 0.000 1.037 34 N CA 1.755 54.829 53.050 0.041 0.000 0.855 34 N CB -0.234 38.265 38.487 0.019 0.000 1.033 34 N HN 0.534 nan 8.380 nan 0.000 0.423 35 E N -1.111 119.107 120.200 0.030 0.000 2.077 35 E HA -0.130 4.220 4.350 0.000 0.000 0.193 35 E C 1.795 178.415 176.600 0.033 0.000 0.989 35 E CA 1.504 57.920 56.400 0.027 0.000 0.800 35 E CB -0.191 29.521 29.700 0.020 0.000 0.746 35 E HN 0.444 nan 8.360 nan 0.000 0.452 36 T N 0.658 115.234 114.554 0.037 0.000 2.708 36 T HA -0.148 4.202 4.350 0.000 0.000 0.266 36 T C 2.047 176.768 174.700 0.035 0.000 1.037 36 T CA 1.766 63.889 62.100 0.038 0.000 1.146 36 T CB -0.488 68.401 68.868 0.034 0.000 0.865 36 T HN 0.179 nan 8.240 nan 0.000 0.435 37 T N 2.170 116.755 114.554 0.052 0.000 2.699 37 T HA -0.111 4.239 4.350 0.000 0.000 0.268 37 T C 1.906 176.641 174.700 0.058 0.000 1.036 37 T CA 1.180 63.327 62.100 0.079 0.000 1.147 37 T CB -0.238 68.740 68.868 0.183 0.000 0.862 37 T HN 0.464 nan 8.240 nan 0.000 0.446 38 K N 0.884 121.312 120.400 0.046 0.000 2.365 38 K HA 0.075 4.395 4.320 0.000 0.000 0.199 38 K C 2.610 179.228 176.600 0.030 0.000 1.045 38 K CA 0.688 56.996 56.287 0.034 0.000 0.962 38 K CB -0.009 32.506 32.500 0.026 0.000 0.759 38 K HN 0.172 nan 8.250 nan 0.000 0.469 39 S N 1.436 117.155 115.700 0.032 0.000 2.336 39 S HA -0.010 4.460 4.470 0.000 0.000 0.216 39 S C 1.939 176.558 174.600 0.032 0.000 1.032 39 S CA 0.761 58.980 58.200 0.032 0.000 0.973 39 S CB -0.126 63.097 63.200 0.038 0.000 0.888 39 S HN 0.185 nan 8.310 nan 0.000 0.455 40 I N 1.921 122.510 120.570 0.033 0.000 2.248 40 I HA -0.257 3.913 4.170 0.000 0.000 0.248 40 I C 2.395 178.530 176.117 0.032 0.000 1.107 40 I CA 1.391 62.710 61.300 0.032 0.000 1.373 40 I CB -0.516 37.497 38.000 0.022 0.000 1.055 40 I HN 0.386 nan 8.210 nan 0.000 0.418 41 E N 0.716 120.935 120.200 0.032 0.000 2.046 41 E HA -0.136 4.214 4.350 0.000 0.000 0.190 41 E C 2.148 178.762 176.600 0.024 0.000 0.982 41 E CA 0.770 57.188 56.400 0.030 0.000 0.800 41 E CB -0.090 29.629 29.700 0.031 0.000 0.756 41 E HN 0.449 nan 8.360 nan 0.000 0.449 42 R N -0.255 120.259 120.500 0.023 0.000 2.323 42 R HA 0.035 4.375 4.340 0.000 0.000 0.198 42 R C 1.373 177.684 176.300 0.019 0.000 0.988 42 R CA 0.525 56.637 56.100 0.019 0.000 1.041 42 R CB 0.182 30.493 30.300 0.018 0.000 0.926 42 R HN 0.336 nan 8.270 nan 0.000 0.476 43 G N 0.455 109.268 108.800 0.022 0.000 2.328 43 G HA2 -0.395 3.565 3.960 0.000 0.000 0.256 43 G HA3 -0.395 3.565 3.960 0.000 0.000 0.256 43 G C 0.922 175.835 174.900 0.022 0.000 1.014 43 G CA 0.677 45.790 45.100 0.021 0.000 0.620 43 G HN 0.469 nan 8.290 nan 0.000 0.530 44 S N 0.279 115.991 115.700 0.021 0.000 2.776 44 S HA 0.526 4.996 4.470 0.000 0.000 0.242 44 S C 0.906 175.523 174.600 0.028 0.000 0.977 44 S CA 1.250 59.463 58.200 0.022 0.000 0.985 44 S CB -0.163 63.049 63.200 0.020 0.000 0.782 44 S HN 1.909 nan 8.310 nan 0.000 0.542 45 A N 0.233 123.072 122.820 0.032 0.000 2.317 45 A HA 0.685 5.005 4.320 0.000 0.000 0.327 45 A C 0.582 178.189 177.584 0.039 0.000 1.178 45 A CA -0.775 51.288 52.037 0.043 0.000 0.817 45 A CB 1.056 20.085 19.000 0.048 0.000 1.189 45 A HN 0.359 nan 8.150 nan 0.000 0.489 46 E N 0.591 120.819 120.200 0.048 0.000 2.192 46 E HA 0.266 4.616 4.350 0.000 0.000 0.196 46 E C -0.726 175.894 176.600 0.034 0.000 0.922 46 E CA 0.249 56.671 56.400 0.036 0.000 0.924 46 E CB 0.411 30.134 29.700 0.039 0.000 0.911 46 E HN 0.496 nan 8.360 nan 0.000 0.478 47 L N 1.168 122.432 121.223 0.069 0.000 2.438 47 L HA 0.371 4.711 4.340 0.000 0.000 0.270 47 L C -1.257 175.692 176.870 0.131 0.000 0.972 47 L CA -1.039 53.826 54.840 0.042 0.000 0.831 47 L CB 1.888 43.963 42.059 0.027 0.000 1.273 47 L HN -0.083 nan 8.230 nan 0.000 0.405 48 V N 0.986 120.941 119.914 0.068 0.000 2.581 48 V HA 0.693 4.813 4.120 0.000 0.000 0.303 48 V C -0.756 175.390 176.094 0.087 0.000 1.041 48 V CA -0.543 61.864 62.300 0.179 0.000 0.907 48 V CB 1.634 33.529 31.823 0.121 0.000 0.994 48 V HN 0.541 nan 8.190 nan 0.000 0.442 49 F N 2.379 122.372 119.950 0.073 0.000 2.469 49 F HA 0.822 5.349 4.527 -0.000 0.000 0.332 49 F C 0.087 175.948 175.800 0.101 0.000 1.103 49 F CA -0.973 57.086 58.000 0.098 0.000 0.979 49 F CB 2.175 41.227 39.000 0.088 0.000 1.137 49 F HN 0.394 nan 8.300 nan 0.000 0.463 50 V N 2.541 122.649 119.914 0.323 0.000 2.577 50 V HA 0.718 4.838 4.120 0.000 0.000 0.303 50 V C -0.194 176.129 176.094 0.382 0.000 1.042 50 V CA -1.118 61.367 62.300 0.308 0.000 0.872 50 V CB 1.634 33.655 31.823 0.329 0.000 0.998 50 V HN 0.963 nan 8.190 nan 0.000 0.423 51 A N 3.240 126.213 122.820 0.255 0.000 2.351 51 A HA 0.518 4.838 4.320 0.000 0.000 0.257 51 A C 0.809 178.505 177.584 0.186 0.000 1.087 51 A CA -0.151 52.008 52.037 0.203 0.000 0.798 51 A CB 0.354 19.436 19.000 0.137 0.000 1.033 51 A HN 0.921 nan 8.150 nan 0.000 0.488 52 E N 0.190 120.432 120.200 0.070 0.000 2.364 52 E HA -0.067 4.283 4.350 0.000 0.000 0.196 52 E C -0.318 176.264 176.600 -0.030 0.000 0.990 52 E CA 0.488 56.839 56.400 -0.081 0.000 0.886 52 E CB 0.170 29.754 29.700 -0.195 0.000 0.866 52 E HN 0.841 nan 8.360 nan 0.000 0.493 53 D N 1.382 121.796 120.400 0.022 0.000 2.881 53 D HA 0.039 4.679 4.640 0.000 0.000 0.240 53 D C -0.041 176.288 176.300 0.049 0.000 1.249 53 D CA -0.182 53.830 54.000 0.020 0.000 0.839 53 D CB -0.036 40.774 40.800 0.016 0.000 1.042 53 D HN -0.205 nan 8.370 nan 0.000 0.475 54 V N 0.681 120.649 119.914 0.090 0.000 2.481 54 V HA 0.384 4.504 4.120 0.000 0.000 0.286 54 V C 0.062 176.201 176.094 0.075 0.000 1.042 54 V CA -0.464 61.887 62.300 0.085 0.000 0.928 54 V CB 1.582 33.462 31.823 0.095 0.000 0.986 54 V HN 0.284 nan 8.190 nan 0.000 0.462 55 Q N 4.283 124.110 119.800 0.045 0.000 2.296 55 Q HA 0.421 4.761 4.340 0.000 0.000 0.254 55 Q C -2.846 173.167 176.000 0.022 0.000 0.936 55 Q CA -1.336 54.488 55.803 0.034 0.000 0.834 55 Q CB 2.432 31.184 28.738 0.023 0.000 1.340 55 Q HN 0.631 nan 8.270 nan 0.000 0.428 56 P HA 0.191 nan 4.420 nan 0.000 0.271 56 P C 0.295 177.613 177.300 0.031 0.000 1.216 56 P CA -0.089 63.024 63.100 0.022 0.000 0.776 56 P CB 0.781 32.486 31.700 0.010 0.000 0.881 57 E N 0.917 121.152 120.200 0.059 0.000 2.265 57 E HA -0.205 4.145 4.350 0.000 0.000 0.196 57 E C 1.257 177.854 176.600 -0.005 0.000 0.996 57 E CA 0.873 57.331 56.400 0.096 0.000 0.832 57 E CB 0.059 29.886 29.700 0.211 0.000 0.756 57 E HN 0.538 nan 8.360 nan 0.000 0.491 58 E N 0.964 121.167 120.200 0.004 0.000 2.086 58 E HA -0.223 4.127 4.350 0.000 0.000 0.200 58 E C 1.885 178.469 176.600 -0.026 0.000 1.012 58 E CA 1.145 57.537 56.400 -0.013 0.000 0.812 58 E CB -0.251 29.441 29.700 -0.014 0.000 0.743 58 E HN 0.303 nan 8.360 nan 0.000 0.453 59 I N -0.253 120.301 120.570 -0.027 0.000 2.290 59 I HA -0.299 3.871 4.170 0.000 0.000 0.253 59 I C 1.598 177.729 176.117 0.024 0.000 1.112 59 I CA 1.007 62.301 61.300 -0.010 0.000 1.377 59 I CB -0.161 37.833 38.000 -0.011 0.000 1.060 59 I HN 0.045 nan 8.210 nan 0.000 0.428 60 V N -0.865 118.973 119.914 -0.126 0.000 3.572 60 V HA 0.036 4.156 4.120 0.000 0.000 0.260 60 V C 2.010 177.850 176.094 -0.423 0.000 1.324 60 V CA 0.190 62.306 62.300 -0.307 0.000 1.068 60 V CB 0.368 31.873 31.823 -0.530 0.000 0.837 60 V HN 0.248 nan 8.190 nan 0.000 0.450 61 M N 1.349 120.742 119.600 -0.345 0.000 2.146 61 M HA -0.315 4.165 4.480 0.000 0.000 0.251 61 M C 2.215 178.466 176.300 -0.082 0.000 1.083 61 M CA 2.680 57.868 55.300 -0.187 0.000 1.076 61 M CB -0.993 31.601 32.600 -0.011 0.000 1.332 61 M HN 0.687 nan 8.290 nan 0.000 0.400 62 H N 0.124 119.102 119.070 -0.153 0.000 2.495 62 H HA 0.005 4.561 4.556 0.000 0.000 0.287 62 H C 1.889 177.139 175.328 -0.131 0.000 1.033 62 H CA 0.933 56.917 56.048 -0.107 0.000 1.307 62 H CB -0.699 29.016 29.762 -0.079 0.000 1.401 62 H HN 0.329 nan 8.280 nan 0.000 0.555 63 I N 2.198 122.312 120.570 -0.760 0.000 2.068 63 I HA -0.189 3.981 4.170 0.000 0.000 0.238 63 I C -0.304 175.510 176.117 -0.505 0.000 1.046 63 I CA 1.173 62.101 61.300 -0.621 0.000 1.306 63 I CB -2.301 35.355 38.000 -0.574 0.000 1.023 63 I HN 0.243 nan 8.210 nan 0.000 0.399 64 P HA -0.226 nan 4.420 nan 0.000 0.212 64 P C 1.780 178.989 177.300 -0.151 0.000 1.174 64 P CA 1.771 64.478 63.100 -0.655 0.000 0.934 64 P CB -0.117 31.429 31.700 -0.257 0.000 0.791 65 E N -1.034 119.138 120.200 -0.045 0.000 2.110 65 E HA -0.201 4.149 4.350 0.000 0.000 0.193 65 E C 1.917 178.538 176.600 0.034 0.000 0.988 65 E CA 0.758 57.181 56.400 0.039 0.000 0.804 65 E CB -0.509 29.217 29.700 0.043 0.000 0.745 65 E HN -0.017 nan 8.360 nan 0.000 0.458 66 L N 0.950 122.168 121.223 -0.009 0.000 1.994 66 L HA -0.150 4.190 4.340 0.000 0.000 0.208 66 L C 2.327 179.216 176.870 0.031 0.000 1.071 66 L CA 2.293 57.141 54.840 0.012 0.000 0.745 66 L CB -0.829 41.228 42.059 -0.002 0.000 0.892 66 L HN 0.124 nan 8.230 nan 0.000 0.431 67 A N -0.783 122.051 122.820 0.024 0.000 1.917 67 A HA -0.263 4.057 4.320 0.000 0.000 0.219 67 A C 1.992 179.668 177.584 0.154 0.000 1.182 67 A CA 2.066 54.175 52.037 0.119 0.000 0.633 67 A CB -0.924 18.235 19.000 0.265 0.000 0.819 67 A HN 0.585 nan 8.150 nan 0.000 0.448 68 D N 0.290 120.799 120.400 0.183 0.000 2.097 68 D HA -0.142 4.498 4.640 0.000 0.000 0.195 68 D C 1.349 177.696 176.300 0.079 0.000 0.989 68 D CA 1.496 55.580 54.000 0.141 0.000 0.827 68 D CB -0.529 40.363 40.800 0.154 0.000 0.966 68 D HN 0.845 nan 8.370 nan 0.000 0.456 69 E N 0.589 120.829 120.200 0.067 0.000 2.424 69 E HA 0.038 4.388 4.350 0.000 0.000 0.237 69 E C 0.320 176.945 176.600 0.041 0.000 1.381 69 E CA 0.189 56.617 56.400 0.047 0.000 1.587 69 E CB 0.104 29.829 29.700 0.042 0.000 1.398 69 E HN 0.025 nan 8.360 nan 0.000 0.439 70 K N -0.660 119.766 120.400 0.043 0.000 2.598 70 K HA 0.082 4.402 4.320 0.000 0.000 0.185 70 K C 0.892 177.512 176.600 0.033 0.000 1.458 70 K CA 0.398 56.707 56.287 0.036 0.000 1.079 70 K CB 0.904 33.428 32.500 0.040 0.000 1.253 70 K HN 0.362 nan 8.250 nan 0.000 0.592 71 G N 1.819 110.638 108.800 0.032 0.000 2.216 71 G HA2 -0.305 3.655 3.960 0.000 0.000 0.269 71 G HA3 -0.305 3.655 3.960 0.000 0.000 0.269 71 G C 0.348 175.256 174.900 0.013 0.000 0.981 71 G CA 0.891 46.000 45.100 0.015 0.000 0.658 71 G HN 0.113 nan 8.290 nan 0.000 0.539 72 V N 2.155 122.092 119.914 0.039 0.000 2.479 72 V HA 0.309 4.429 4.120 0.000 0.000 0.281 72 V C -1.292 174.831 176.094 0.049 0.000 1.031 72 V CA -1.039 61.286 62.300 0.043 0.000 1.038 72 V CB 1.134 32.993 31.823 0.061 0.000 0.981 72 V HN 0.111 nan 8.190 nan 0.000 0.478 73 P HA 0.353 nan 4.420 nan 0.000 0.271 73 P C -0.916 176.348 177.300 -0.058 0.000 1.216 73 P CA -0.031 62.996 63.100 -0.122 0.000 0.776 73 P CB 0.409 32.025 31.700 -0.141 0.000 0.881 74 F N 1.708 121.563 119.950 -0.157 0.000 2.613 74 F HA 0.786 5.313 4.527 0.000 0.000 0.310 74 F C -1.535 174.095 175.800 -0.284 0.000 1.085 74 F CA -1.459 56.408 58.000 -0.221 0.000 0.945 74 F CB 1.173 40.062 39.000 -0.185 0.000 1.298 74 F HN 0.194 nan 8.300 nan 0.000 0.455 75 I N 2.646 123.145 120.570 -0.118 0.000 2.865 75 I HA 0.559 4.729 4.170 0.000 0.000 0.302 75 I C -1.589 174.497 176.117 -0.052 0.000 1.140 75 I CA -1.030 60.172 61.300 -0.162 0.000 1.021 75 I CB 2.221 40.029 38.000 -0.320 0.000 1.233 75 I HN 0.722 nan 8.210 nan 0.000 0.427 76 F N 5.067 125.154 119.950 0.228 0.000 2.377 76 F HA 0.605 5.132 4.527 0.000 0.000 0.328 76 F C -0.125 175.768 175.800 0.155 0.000 1.094 76 F CA -0.737 57.360 58.000 0.163 0.000 1.093 76 F CB 1.814 40.863 39.000 0.082 0.000 1.214 76 F HN 0.037 nan 8.300 nan 0.000 0.518 77 V N 1.800 121.946 119.914 0.386 0.000 2.876 77 V HA 0.211 4.331 4.120 0.000 0.000 0.312 77 V C 0.174 176.371 176.094 0.173 0.000 1.085 77 V CA -0.823 61.637 62.300 0.266 0.000 0.945 77 V CB 1.820 33.811 31.823 0.281 0.000 1.017 77 V HN 0.695 nan 8.190 nan 0.000 0.428 78 E N 0.832 121.106 120.200 0.123 0.000 2.004 78 E HA 0.002 4.352 4.350 0.000 0.000 0.192 78 E C 0.604 177.241 176.600 0.061 0.000 0.987 78 E CA 0.689 57.129 56.400 0.067 0.000 0.822 78 E CB -0.053 29.678 29.700 0.053 0.000 0.779 78 E HN 0.612 nan 8.360 nan 0.000 0.458 79 Q N 0.694 120.533 119.800 0.065 0.000 2.443 79 Q HA 0.036 4.376 4.340 0.000 0.000 0.232 79 Q C 1.116 177.158 176.000 0.071 0.000 1.026 79 Q CA 0.318 56.154 55.803 0.055 0.000 0.924 79 Q CB 0.974 29.739 28.738 0.046 0.000 1.256 79 Q HN 0.297 nan 8.270 nan 0.000 0.519 80 Q N 0.387 120.222 119.800 0.058 0.000 2.394 80 Q HA -0.044 4.296 4.340 0.000 0.000 0.218 80 Q C 0.268 176.302 176.000 0.057 0.000 0.907 80 Q CA 0.353 56.193 55.803 0.063 0.000 0.919 80 Q CB 0.648 29.416 28.738 0.051 0.000 1.051 80 Q HN 0.561 nan 8.270 nan 0.000 0.538 81 D N 0.823 121.252 120.400 0.047 0.000 2.347 81 D HA -0.082 4.558 4.640 0.000 0.000 0.215 81 D C 0.653 176.994 176.300 0.068 0.000 0.976 81 D CA 0.568 54.596 54.000 0.047 0.000 0.884 81 D CB 0.303 41.117 40.800 0.024 0.000 0.915 81 D HN 0.288 nan 8.370 nan 0.000 0.526 82 D N 0.526 120.967 120.400 0.068 0.000 2.149 82 D HA -0.075 4.565 4.640 0.000 0.000 0.206 82 D C 2.099 178.452 176.300 0.088 0.000 0.967 82 D CA 0.132 54.185 54.000 0.087 0.000 0.848 82 D CB -0.223 40.623 40.800 0.076 0.000 0.998 82 D HN 0.095 nan 8.370 nan 0.000 0.474 83 L N 1.099 122.365 121.223 0.072 0.000 2.083 83 L HA 0.020 4.360 4.340 0.000 0.000 0.209 83 L C 2.063 178.933 176.870 -0.001 0.000 1.083 83 L CA 1.895 56.753 54.840 0.031 0.000 0.752 83 L CB -0.995 41.112 42.059 0.079 0.000 0.899 83 L HN 0.063 nan 8.230 nan 0.000 0.433 84 G N -2.004 106.819 108.800 0.037 0.000 2.404 84 G HA2 -0.356 3.604 3.960 0.000 0.000 0.215 84 G HA3 -0.356 3.604 3.960 0.000 0.000 0.215 84 G C 1.568 176.489 174.900 0.035 0.000 1.174 84 G CA 0.934 46.052 45.100 0.029 0.000 0.780 84 G HN 0.588 nan 8.290 nan 0.000 0.537 85 H N 1.145 120.203 119.070 -0.020 0.000 2.353 85 H HA 0.124 4.680 4.556 0.000 0.000 0.300 85 H C 2.682 177.988 175.328 -0.036 0.000 1.090 85 H CA 1.808 57.844 56.048 -0.021 0.000 1.327 85 H CB -0.285 29.471 29.762 -0.010 0.000 1.383 85 H HN 0.284 nan 8.280 nan 0.000 0.508 86 A N 0.874 123.667 122.820 -0.046 0.000 1.883 86 A HA -0.139 4.181 4.320 0.000 0.000 0.217 86 A C 2.583 180.059 177.584 -0.179 0.000 1.186 86 A CA 1.973 53.935 52.037 -0.125 0.000 0.624 86 A CB -1.460 17.475 19.000 -0.109 0.000 0.822 86 A HN 0.602 nan 8.150 nan 0.000 0.444 87 A N -2.032 120.692 122.820 -0.159 0.000 2.125 87 A HA 0.324 4.644 4.320 0.000 0.000 0.219 87 A C 1.875 179.382 177.584 -0.128 0.000 1.156 87 A CA 1.630 53.579 52.037 -0.147 0.000 0.671 87 A CB -0.971 17.960 19.000 -0.115 0.000 0.794 87 A HN 2.093 nan 8.150 nan 0.000 0.459 88 G N -2.108 106.595 108.800 -0.162 0.000 2.135 88 G HA2 -0.136 3.824 3.960 0.000 0.000 0.183 88 G HA3 -0.136 3.824 3.960 0.000 0.000 0.183 88 G C -0.142 174.698 174.900 -0.100 0.000 1.004 88 G CA 0.071 45.074 45.100 -0.162 0.000 0.677 88 G HN 0.415 nan 8.290 nan 0.000 0.512 89 L N -0.359 120.825 121.223 -0.065 0.000 2.334 89 L HA 0.577 4.917 4.340 0.000 0.000 0.272 89 L C 1.414 178.307 176.870 0.039 0.000 1.020 89 L CA -0.712 54.121 54.840 -0.012 0.000 0.812 89 L CB 1.695 43.753 42.059 -0.002 0.000 1.264 89 L HN 0.230 nan 8.230 nan 0.000 0.439 90 E N 0.703 120.931 120.200 0.046 0.000 2.481 90 E HA 0.055 4.405 4.350 0.000 0.000 0.195 90 E C -0.042 176.594 176.600 0.061 0.000 1.047 90 E CA 0.120 56.566 56.400 0.076 0.000 0.867 90 E CB 0.589 30.319 29.700 0.050 0.000 0.858 90 E HN 0.417 nan 8.360 nan 0.000 0.513 91 V N -0.573 119.368 119.914 0.045 0.000 3.345 91 V HA 0.538 4.658 4.120 0.000 0.000 0.308 91 V C 0.860 176.978 176.094 0.041 0.000 1.168 91 V CA -0.468 61.853 62.300 0.035 0.000 1.024 91 V CB 1.512 33.348 31.823 0.023 0.000 1.211 91 V HN 0.223 nan 8.190 nan 0.000 0.461 92 G N -0.179 108.641 108.800 0.034 0.000 2.511 92 G HA2 0.548 4.508 3.960 0.000 0.000 0.316 92 G HA3 0.548 4.508 3.960 0.000 0.000 0.316 92 G C -0.769 174.150 174.900 0.032 0.000 1.210 92 G CA -0.237 44.886 45.100 0.038 0.000 0.969 92 G HN 0.709 nan 8.290 nan 0.000 0.492 93 S N -1.462 114.260 115.700 0.037 0.000 2.614 93 S HA 0.511 4.981 4.470 0.000 0.000 0.275 93 S C 0.922 175.551 174.600 0.048 0.000 1.161 93 S CA 0.287 58.507 58.200 0.034 0.000 0.969 93 S CB 1.365 64.579 63.200 0.022 0.000 1.059 93 S HN 1.211 nan 8.310 nan 0.000 0.482 94 A N 3.550 126.396 122.820 0.044 0.000 1.972 94 A HA 0.584 4.904 4.320 0.000 0.000 0.219 94 A C 1.004 178.628 177.584 0.067 0.000 1.169 94 A CA 1.206 53.273 52.037 0.050 0.000 0.635 94 A CB -0.370 18.647 19.000 0.028 0.000 0.810 94 A HN 1.716 nan 8.150 nan 0.000 0.446 95 A N -2.425 120.432 122.820 0.063 0.000 2.582 95 A HA 0.673 4.993 4.320 0.000 0.000 0.297 95 A C -0.567 177.064 177.584 0.078 0.000 1.059 95 A CA 0.108 52.198 52.037 0.088 0.000 0.705 95 A CB 0.195 19.223 19.000 0.046 0.000 1.279 95 A HN 1.626 nan 8.150 nan 0.000 0.404 96 A N 0.412 123.302 122.820 0.117 0.000 2.479 96 A HA 1.068 5.388 4.320 0.000 0.000 0.296 96 A C -0.212 177.467 177.584 0.158 0.000 1.121 96 A CA -0.161 51.919 52.037 0.072 0.000 0.743 96 A CB 1.557 20.537 19.000 -0.034 0.000 1.323 96 A HN 2.641 nan 8.150 nan 0.000 0.415 97 A N -0.122 122.764 122.820 0.111 0.000 2.449 97 A HA 0.642 4.962 4.320 0.000 0.000 0.302 97 A C -1.130 176.524 177.584 0.118 0.000 1.048 97 A CA -0.430 51.703 52.037 0.161 0.000 0.708 97 A CB 1.400 20.463 19.000 0.105 0.000 1.274 97 A HN 1.294 nan 8.150 nan 0.000 0.410 98 V N 2.218 122.235 119.914 0.172 0.000 2.339 98 V HA 0.335 4.455 4.120 0.000 0.000 0.261 98 V C 0.822 176.964 176.094 0.079 0.000 1.058 98 V CA 0.059 62.429 62.300 0.117 0.000 0.897 98 V CB 0.737 32.666 31.823 0.177 0.000 1.052 98 V HN 0.902 nan 8.190 nan 0.000 0.480 99 T N 3.849 118.433 114.554 0.049 0.000 2.863 99 T HA 0.282 4.632 4.350 0.000 0.000 0.299 99 T C -0.268 174.450 174.700 0.029 0.000 0.973 99 T CA -0.191 61.931 62.100 0.037 0.000 0.994 99 T CB -0.914 67.970 68.868 0.027 0.000 0.961 99 T HN 0.896 nan 8.240 nan 0.000 0.552 100 D N 3.040 123.459 120.400 0.030 0.000 4.201 100 D HA -0.101 4.539 4.640 0.000 0.000 0.238 100 D C 0.829 177.143 176.300 0.023 0.000 1.070 100 D CA 0.735 54.749 54.000 0.023 0.000 1.208 100 D CB -0.908 39.902 40.800 0.016 0.000 0.825 100 D HN 0.786 nan 8.370 nan 0.000 0.404 101 A N 2.149 124.987 122.820 0.030 0.000 3.335 101 A HA 0.563 4.883 4.320 0.000 0.000 0.166 101 A C 1.269 178.863 177.584 0.017 0.000 0.723 101 A CA 0.974 53.029 52.037 0.029 0.000 1.243 101 A CB -0.293 18.729 19.000 0.037 0.000 0.875 101 A HN 1.667 nan 8.150 nan 0.000 0.508 102 G N -2.511 106.298 108.800 0.015 0.000 1.980 102 G HA2 0.451 4.411 3.960 0.000 0.000 0.198 102 G HA3 0.451 4.411 3.960 0.000 0.000 0.198 102 G C -0.350 174.555 174.900 0.009 0.000 1.587 102 G CA 0.194 45.299 45.100 0.009 0.000 0.975 102 G HN 0.994 nan 8.290 nan 0.000 0.682 103 E N -0.817 119.388 120.200 0.008 0.000 2.586 103 E HA -0.284 4.066 4.350 0.000 0.000 0.259 103 E C 1.209 177.816 176.600 0.011 0.000 1.107 103 E CA 1.440 57.844 56.400 0.007 0.000 0.754 103 E CB -1.068 28.635 29.700 0.005 0.000 1.335 103 E HN 1.751 nan 8.360 nan 0.000 0.411 104 A N -1.054 121.775 122.820 0.015 0.000 2.710 104 A HA 0.138 4.458 4.320 0.000 0.000 0.212 104 A C 0.974 178.571 177.584 0.023 0.000 1.358 104 A CA 0.340 52.391 52.037 0.022 0.000 1.048 104 A CB 0.417 19.436 19.000 0.031 0.000 1.345 104 A HN 0.143 nan 8.150 nan 0.000 0.583 105 D N 1.490 121.900 120.400 0.017 0.000 2.203 105 D HA -0.128 4.512 4.640 0.000 0.000 0.199 105 D C 1.958 178.263 176.300 0.008 0.000 0.997 105 D CA 1.669 55.677 54.000 0.013 0.000 0.863 105 D CB -0.044 40.762 40.800 0.009 0.000 0.928 105 D HN 0.542 nan 8.370 nan 0.000 0.458 106 A N 0.929 123.753 122.820 0.007 0.000 1.854 106 A HA -0.161 4.159 4.320 0.000 0.000 0.214 106 A C 1.821 179.407 177.584 0.003 0.000 1.192 106 A CA 1.489 53.528 52.037 0.002 0.000 0.611 106 A CB -0.378 18.624 19.000 0.003 0.000 0.832 106 A HN 0.062 nan 8.150 nan 0.000 0.442 107 D N 0.185 120.591 120.400 0.010 0.000 2.077 107 D HA -0.131 4.509 4.640 0.000 0.000 0.193 107 D C 2.151 178.458 176.300 0.013 0.000 0.989 107 D CA 1.753 55.761 54.000 0.014 0.000 0.831 107 D CB -0.859 39.957 40.800 0.026 0.000 0.979 107 D HN 0.170 nan 8.370 nan 0.000 0.449 108 V N 1.713 121.642 119.914 0.026 0.000 2.277 108 V HA -0.312 3.808 4.120 0.000 0.000 0.253 108 V C 2.553 178.641 176.094 -0.010 0.000 1.067 108 V CA 2.207 64.522 62.300 0.025 0.000 1.047 108 V CB -0.688 31.161 31.823 0.043 0.000 0.649 108 V HN 0.275 nan 8.190 nan 0.000 0.447 109 E N 0.122 120.315 120.200 -0.011 0.000 2.033 109 E HA -0.306 4.044 4.350 0.000 0.000 0.199 109 E C 1.975 178.551 176.600 -0.040 0.000 1.011 109 E CA 1.963 58.348 56.400 -0.025 0.000 0.815 109 E CB -0.223 29.466 29.700 -0.018 0.000 0.755 109 E HN 0.662 nan 8.360 nan 0.000 0.451 110 D N 0.394 120.775 120.400 -0.031 0.000 2.149 110 D HA -0.172 4.468 4.640 0.000 0.000 0.198 110 D C 2.176 178.443 176.300 -0.055 0.000 0.990 110 D CA 1.171 55.148 54.000 -0.039 0.000 0.839 110 D CB -0.233 40.552 40.800 -0.025 0.000 0.948 110 D HN 0.367 nan 8.370 nan 0.000 0.460 111 I N 1.538 122.079 120.570 -0.049 0.000 2.142 111 I HA -0.260 3.910 4.170 0.000 0.000 0.240 111 I C 2.697 178.742 176.117 -0.120 0.000 1.078 111 I CA 1.077 62.335 61.300 -0.071 0.000 1.343 111 I CB -0.388 37.581 38.000 -0.052 0.000 1.046 111 I HN -0.085 nan 8.210 nan 0.000 0.405 112 A N 0.652 123.402 122.820 -0.118 0.000 1.908 112 A HA -0.258 4.062 4.320 0.000 0.000 0.218 112 A C 2.001 179.489 177.584 -0.160 0.000 1.181 112 A CA 2.204 54.149 52.037 -0.154 0.000 0.627 112 A CB -0.651 18.279 19.000 -0.116 0.000 0.818 112 A HN 0.416 nan 8.150 nan 0.000 0.445 113 D N -0.383 119.946 120.400 -0.118 0.000 2.117 113 D HA -0.105 4.535 4.640 0.000 0.000 0.198 113 D C 1.903 178.127 176.300 -0.126 0.000 0.982 113 D CA 1.295 55.228 54.000 -0.111 0.000 0.828 113 D CB -0.274 40.480 40.800 -0.078 0.000 0.967 113 D HN 0.484 nan 8.370 nan 0.000 0.464 114 K N 0.650 120.980 120.400 -0.117 0.000 2.097 114 K HA -0.084 4.236 4.320 0.000 0.000 0.206 114 K C 2.244 178.739 176.600 -0.175 0.000 1.049 114 K CA 0.584 56.800 56.287 -0.118 0.000 0.933 114 K CB 0.001 32.448 32.500 -0.089 0.000 0.717 114 K HN 0.003 nan 8.250 nan 0.000 0.442 115 V N 1.716 121.491 119.914 -0.233 0.000 2.307 115 V HA -0.207 3.913 4.120 0.000 0.000 0.245 115 V C 2.239 178.085 176.094 -0.414 0.000 1.045 115 V CA 1.598 63.673 62.300 -0.375 0.000 1.024 115 V CB -0.384 31.177 31.823 -0.437 0.000 0.651 115 V HN 0.282 nan 8.190 nan 0.000 0.449 116 E N 0.380 120.388 120.200 -0.319 0.000 2.086 116 E HA -0.289 4.061 4.350 0.000 0.000 0.200 116 E C 2.215 178.681 176.600 -0.223 0.000 1.012 116 E CA 1.903 58.142 56.400 -0.267 0.000 0.812 116 E CB -0.249 29.338 29.700 -0.188 0.000 0.743 116 E HN 0.715 nan 8.360 nan 0.000 0.453 117 E N 0.192 120.283 120.200 -0.182 0.000 2.204 117 E HA -0.164 4.186 4.350 0.000 0.000 0.195 117 E C 1.800 178.308 176.600 -0.152 0.000 0.990 117 E CA 0.291 56.609 56.400 -0.137 0.000 0.821 117 E CB -0.069 29.567 29.700 -0.106 0.000 0.750 117 E HN 0.026 nan 8.360 nan 0.000 0.477 118 L N 0.933 122.024 121.223 -0.220 0.000 2.650 118 L HA 0.016 4.356 4.340 0.000 0.000 0.235 118 L C 0.748 177.455 176.870 -0.271 0.000 1.149 118 L CA 0.463 55.164 54.840 -0.231 0.000 0.887 118 L CB -0.645 41.230 42.059 -0.306 0.000 1.021 118 L HN 0.033 nan 8.230 nan 0.000 0.441 119 R N 0.000 120.350 120.500 -0.250 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 119 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535