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 1qvf_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE 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 0.000 177.035 177.300 -0.442 0.000 1.155 1 P CA 0.000 62.769 63.100 -0.551 0.000 0.800 1 P CB 0.000 31.505 31.700 -0.325 0.000 0.726 2 V N -0.623 119.084 119.914 -0.346 0.000 2.788 2 V HA -0.033 4.087 4.120 0.000 0.000 0.251 2 V C 1.871 177.909 176.094 -0.095 0.000 1.068 2 V CA 1.798 64.012 62.300 -0.142 0.000 1.090 2 V CB -1.222 30.592 31.823 -0.015 0.000 0.710 2 V HN 0.466 nan 8.190 nan 0.000 0.467 3 Y N -0.344 119.889 120.300 -0.111 0.000 2.458 3 Y HA 0.717 5.267 4.550 0.000 0.000 0.256 3 Y C 0.486 176.305 175.900 -0.135 0.000 1.159 3 Y CA -0.970 57.079 58.100 -0.086 0.000 1.261 3 Y CB -0.671 37.745 38.460 -0.074 0.000 1.119 3 Y HN 0.019 nan 8.280 nan 0.000 0.524 4 V N 2.779 122.339 119.914 -0.589 0.000 2.328 4 V HA 0.175 4.295 4.120 0.000 0.000 0.278 4 V C -0.239 175.676 176.094 -0.299 0.000 1.021 4 V CA -0.486 61.375 62.300 -0.731 0.000 0.838 4 V CB 1.292 32.459 31.823 -1.093 0.000 0.999 4 V HN 0.314 nan 8.190 nan 0.000 0.447 5 D N 3.929 124.279 120.400 -0.084 0.000 2.398 5 D HA 0.186 4.826 4.640 0.000 0.000 0.210 5 D C -0.161 176.246 176.300 0.177 0.000 1.094 5 D CA 0.638 54.673 54.000 0.060 0.000 0.839 5 D CB 0.866 41.780 40.800 0.191 0.000 0.963 5 D HN 0.534 nan 8.370 nan 0.000 0.506 6 F N -0.363 119.706 119.950 0.198 0.000 2.628 6 F HA 0.510 5.037 4.527 -0.000 0.000 0.309 6 F C -1.302 174.595 175.800 0.162 0.000 1.108 6 F CA -1.575 56.513 58.000 0.147 0.000 0.971 6 F CB 1.066 40.141 39.000 0.126 0.000 1.279 6 F HN -0.421 nan 8.300 nan 0.000 0.441 7 D N 1.832 122.447 120.400 0.358 0.000 2.198 7 D HA 0.511 5.151 4.640 0.000 0.000 0.245 7 D C -1.083 175.403 176.300 0.310 0.000 1.079 7 D CA -0.259 53.890 54.000 0.247 0.000 0.854 7 D CB 2.008 42.877 40.800 0.114 0.000 1.148 7 D HN 0.539 nan 8.370 nan 0.000 0.456 8 V N 6.203 126.296 119.914 0.299 0.000 2.348 8 V HA 0.304 4.424 4.120 0.000 0.000 0.270 8 V C -1.843 174.333 176.094 0.137 0.000 1.037 8 V CA -1.518 60.925 62.300 0.238 0.000 0.872 8 V CB 0.988 32.979 31.823 0.280 0.000 1.002 8 V HN 0.619 nan 8.190 nan 0.000 0.464 9 P HA 0.051 nan 4.420 nan 0.000 0.265 9 P C 0.893 178.231 177.300 0.064 0.000 1.187 9 P CA 0.289 63.427 63.100 0.064 0.000 0.766 9 P CB 0.770 32.495 31.700 0.042 0.000 0.820 10 A N 3.644 126.497 122.820 0.055 0.000 1.915 10 A HA -0.292 4.028 4.320 0.000 0.000 0.220 10 A C 1.820 179.437 177.584 0.054 0.000 1.198 10 A CA 2.226 54.295 52.037 0.055 0.000 0.647 10 A CB -1.239 17.787 19.000 0.042 0.000 0.825 10 A HN 0.579 nan 8.150 nan 0.000 0.456 11 D N -0.422 120.004 120.400 0.043 0.000 2.117 11 D HA -0.144 4.496 4.640 0.000 0.000 0.197 11 D C 1.979 178.305 176.300 0.043 0.000 0.987 11 D CA 1.269 55.292 54.000 0.039 0.000 0.829 11 D CB -0.385 40.431 40.800 0.027 0.000 0.961 11 D HN 0.472 nan 8.370 nan 0.000 0.460 12 L N 1.010 122.258 121.223 0.042 0.000 2.042 12 L HA -0.205 4.135 4.340 0.000 0.000 0.210 12 L C 2.523 179.430 176.870 0.061 0.000 1.076 12 L CA 1.421 56.283 54.840 0.037 0.000 0.749 12 L CB -0.168 41.907 42.059 0.027 0.000 0.893 12 L HN 0.011 nan 8.230 nan 0.000 0.432 13 E N -0.240 120.009 120.200 0.083 0.000 2.085 13 E HA -0.275 4.075 4.350 0.000 0.000 0.194 13 E C 1.649 178.323 176.600 0.124 0.000 0.994 13 E CA 1.685 58.156 56.400 0.117 0.000 0.801 13 E CB 0.029 29.803 29.700 0.122 0.000 0.743 13 E HN 0.526 nan 8.360 nan 0.000 0.453 14 D N 0.811 121.267 120.400 0.093 0.000 2.097 14 D HA -0.167 4.473 4.640 0.000 0.000 0.195 14 D C 1.605 177.958 176.300 0.088 0.000 0.989 14 D CA 1.227 55.278 54.000 0.085 0.000 0.827 14 D CB -0.331 40.506 40.800 0.062 0.000 0.966 14 D HN 0.271 nan 8.370 nan 0.000 0.456 15 D N 0.901 121.346 120.400 0.075 0.000 2.149 15 D HA -0.131 4.509 4.640 0.000 0.000 0.198 15 D C 2.033 178.397 176.300 0.106 0.000 0.990 15 D CA 1.112 55.154 54.000 0.069 0.000 0.839 15 D CB -0.253 40.574 40.800 0.046 0.000 0.948 15 D HN 0.135 nan 8.370 nan 0.000 0.460 16 A N 0.940 123.845 122.820 0.142 0.000 1.858 16 A HA -0.140 4.180 4.320 0.000 0.000 0.216 16 A C 2.457 180.264 177.584 0.372 0.000 1.190 16 A CA 1.033 53.227 52.037 0.261 0.000 0.617 16 A CB -0.905 18.235 19.000 0.235 0.000 0.827 16 A HN 0.193 nan 8.150 nan 0.000 0.443 17 L N -0.801 120.583 121.223 0.268 0.000 2.046 17 L HA -0.233 4.107 4.340 0.000 0.000 0.208 17 L C 2.659 179.564 176.870 0.059 0.000 1.077 17 L CA 1.774 56.695 54.840 0.134 0.000 0.747 17 L CB -0.700 41.427 42.059 0.113 0.000 0.896 17 L HN 0.494 nan 8.230 nan 0.000 0.432 18 E N 0.128 120.373 120.200 0.075 0.000 2.070 18 E HA -0.281 4.069 4.350 0.000 0.000 0.197 18 E C 2.296 178.919 176.600 0.038 0.000 1.004 18 E CA 1.359 57.786 56.400 0.046 0.000 0.805 18 E CB -0.231 29.498 29.700 0.050 0.000 0.744 18 E HN 0.518 nan 8.360 nan 0.000 0.451 19 A N 1.085 123.949 122.820 0.074 0.000 1.908 19 A HA -0.205 4.115 4.320 0.000 0.000 0.218 19 A C 2.171 179.782 177.584 0.044 0.000 1.181 19 A CA 1.290 53.373 52.037 0.078 0.000 0.627 19 A CB -0.600 18.480 19.000 0.133 0.000 0.818 19 A HN 0.240 nan 8.150 nan 0.000 0.445 20 L N 0.217 121.443 121.223 0.005 0.000 2.046 20 L HA -0.169 4.171 4.340 0.000 0.000 0.208 20 L C 2.233 179.028 176.870 -0.124 0.000 1.077 20 L CA 2.448 57.193 54.840 -0.158 0.000 0.747 20 L CB -0.656 41.119 42.059 -0.473 0.000 0.896 20 L HN 0.543 nan 8.230 nan 0.000 0.432 21 E N -0.751 119.394 120.200 -0.091 0.000 2.110 21 E HA -0.196 4.154 4.350 0.000 0.000 0.193 21 E C 2.132 178.698 176.600 -0.056 0.000 0.988 21 E CA 1.693 58.043 56.400 -0.085 0.000 0.804 21 E CB -0.364 29.296 29.700 -0.066 0.000 0.745 21 E HN 0.597 nan 8.360 nan 0.000 0.458 22 V N -1.368 118.527 119.914 -0.030 0.000 2.809 22 V HA 0.045 4.165 4.120 0.000 0.000 0.256 22 V C 2.138 178.221 176.094 -0.018 0.000 1.080 22 V CA 1.300 63.589 62.300 -0.018 0.000 1.102 22 V CB -0.339 31.483 31.823 -0.002 0.000 0.705 22 V HN 0.173 nan 8.190 nan 0.000 0.475 23 A N 2.438 125.244 122.820 -0.024 0.000 1.929 23 A HA -0.102 4.218 4.320 0.000 0.000 0.216 23 A C 2.419 179.984 177.584 -0.032 0.000 1.176 23 A CA 1.595 53.620 52.037 -0.019 0.000 0.628 23 A CB -0.470 18.520 19.000 -0.016 0.000 0.816 23 A HN 0.748 nan 8.150 nan 0.000 0.444 24 R N -0.240 120.228 120.500 -0.053 0.000 2.115 24 R HA -0.060 4.280 4.340 0.000 0.000 0.230 24 R C 1.018 177.294 176.300 -0.039 0.000 1.111 24 R CA 1.616 57.684 56.100 -0.054 0.000 0.976 24 R CB -0.525 29.729 30.300 -0.077 0.000 0.870 24 R HN 0.385 nan 8.270 nan 0.000 0.445 25 D N 0.361 120.740 120.400 -0.035 0.000 2.162 25 D HA -0.029 4.611 4.640 0.000 0.000 0.205 25 D C 1.520 177.810 176.300 -0.017 0.000 0.964 25 D CA 1.612 55.597 54.000 -0.026 0.000 0.847 25 D CB 0.019 40.804 40.800 -0.025 0.000 0.988 25 D HN 0.265 nan 8.370 nan 0.000 0.480 26 T N -0.136 114.410 114.554 -0.014 0.000 3.010 26 T HA 0.177 4.527 4.350 0.000 0.000 0.252 26 T C 1.209 175.906 174.700 -0.005 0.000 1.047 26 T CA 0.778 62.874 62.100 -0.007 0.000 1.140 26 T CB 0.425 69.291 68.868 -0.003 0.000 0.885 26 T HN 0.140 nan 8.240 nan 0.000 0.464 27 G N 0.616 109.412 108.800 -0.006 0.000 3.175 27 G HA2 0.714 4.674 3.960 0.000 0.000 0.153 27 G HA3 0.714 4.674 3.960 0.000 0.000 0.153 27 G C -1.299 173.597 174.900 -0.006 0.000 1.216 27 G CA -0.210 44.889 45.100 -0.002 0.000 0.943 27 G HN 0.475 nan 8.290 nan 0.000 0.611 28 A N -0.988 121.831 122.820 -0.002 0.000 2.386 28 A HA 0.780 5.100 4.320 0.000 0.000 0.311 28 A C -0.673 176.908 177.584 -0.005 0.000 1.068 28 A CA -0.321 51.714 52.037 -0.005 0.000 0.743 28 A CB 1.718 20.718 19.000 0.001 0.000 1.258 28 A HN 1.949 nan 8.150 nan 0.000 0.429 29 V N -1.024 118.881 119.914 -0.015 0.000 2.925 29 V HA 0.800 4.920 4.120 0.000 0.000 0.311 29 V C -1.262 174.822 176.094 -0.016 0.000 1.104 29 V CA -1.168 61.120 62.300 -0.020 0.000 0.954 29 V CB 2.120 33.908 31.823 -0.058 0.000 1.022 29 V HN 0.676 nan 8.190 nan 0.000 0.427 30 K N 2.681 123.077 120.400 -0.006 0.000 2.274 30 K HA 0.576 4.896 4.320 0.000 0.000 0.262 30 K C -0.865 175.730 176.600 -0.007 0.000 0.961 30 K CA -0.387 55.900 56.287 -0.001 0.000 0.833 30 K CB 1.962 34.471 32.500 0.015 0.000 1.102 30 K HN 0.876 nan 8.250 nan 0.000 0.436 31 K N 0.781 121.174 120.400 -0.012 0.000 2.206 31 K HA 0.706 5.026 4.320 0.000 0.000 0.264 31 K C 0.001 176.601 176.600 0.000 0.000 0.967 31 K CA -0.937 55.342 56.287 -0.014 0.000 0.844 31 K CB 1.590 34.076 32.500 -0.024 0.000 1.099 31 K HN 0.726 nan 8.250 nan 0.000 0.441 32 G N 1.206 110.011 108.800 0.008 0.000 2.906 32 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 32 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 32 G C 0.376 175.289 174.900 0.021 0.000 1.170 32 G CA -0.668 44.440 45.100 0.014 0.000 0.775 32 G HN 0.458 nan 8.290 nan 0.000 0.630 33 T N 1.314 115.882 114.554 0.024 0.000 2.759 33 T HA -0.183 4.167 4.350 0.000 0.000 0.269 33 T C 2.279 177.011 174.700 0.053 0.000 1.042 33 T CA 1.934 64.054 62.100 0.034 0.000 1.140 33 T CB -0.179 68.714 68.868 0.041 0.000 0.864 33 T HN 0.592 nan 8.240 nan 0.000 0.455 34 N N 1.086 119.810 118.700 0.039 0.000 2.080 34 N HA -0.081 4.659 4.740 0.000 0.000 0.189 34 N C 1.846 177.377 175.510 0.034 0.000 1.036 34 N CA 1.343 54.414 53.050 0.036 0.000 0.846 34 N CB -0.159 38.338 38.487 0.017 0.000 1.015 34 N HN 0.468 nan 8.380 nan 0.000 0.423 35 E N -1.008 119.207 120.200 0.025 0.000 2.153 35 E HA -0.122 4.228 4.350 0.000 0.000 0.194 35 E C 1.556 178.173 176.600 0.028 0.000 0.988 35 E CA 1.305 57.718 56.400 0.021 0.000 0.811 35 E CB -0.088 29.621 29.700 0.014 0.000 0.746 35 E HN 0.425 nan 8.360 nan 0.000 0.466 36 T N 0.395 114.968 114.554 0.032 0.000 2.737 36 T HA -0.106 4.244 4.350 0.000 0.000 0.265 36 T C 2.015 176.737 174.700 0.037 0.000 1.038 36 T CA 1.557 63.678 62.100 0.035 0.000 1.144 36 T CB -0.336 68.550 68.868 0.030 0.000 0.866 36 T HN 0.171 nan 8.240 nan 0.000 0.434 37 T N 2.370 116.957 114.554 0.056 0.000 2.720 37 T HA -0.102 4.248 4.350 0.000 0.000 0.268 37 T C 1.926 176.660 174.700 0.057 0.000 1.037 37 T CA 1.110 63.261 62.100 0.085 0.000 1.144 37 T CB -0.207 68.762 68.868 0.168 0.000 0.864 37 T HN 0.457 nan 8.240 nan 0.000 0.444 38 K N 1.031 121.456 120.400 0.043 0.000 2.211 38 K HA 0.035 4.355 4.320 0.000 0.000 0.203 38 K C 2.700 179.317 176.600 0.028 0.000 1.050 38 K CA 0.931 57.236 56.287 0.031 0.000 0.945 38 K CB -0.098 32.416 32.500 0.022 0.000 0.732 38 K HN 0.194 nan 8.250 nan 0.000 0.451 39 S N 1.673 117.391 115.700 0.031 0.000 2.338 39 S HA -0.073 4.397 4.470 0.000 0.000 0.218 39 S C 2.001 176.620 174.600 0.032 0.000 1.032 39 S CA 0.989 59.207 58.200 0.030 0.000 0.999 39 S CB -0.232 62.989 63.200 0.036 0.000 0.905 39 S HN 0.200 nan 8.310 nan 0.000 0.439 40 I N 1.807 122.397 120.570 0.034 0.000 2.248 40 I HA -0.264 3.906 4.170 0.000 0.000 0.248 40 I C 2.416 178.553 176.117 0.032 0.000 1.107 40 I CA 1.468 62.788 61.300 0.034 0.000 1.373 40 I CB -0.554 37.462 38.000 0.027 0.000 1.055 40 I HN 0.394 nan 8.210 nan 0.000 0.418 41 E N 0.588 120.807 120.200 0.032 0.000 2.107 41 E HA -0.131 4.219 4.350 0.000 0.000 0.191 41 E C 2.136 178.750 176.600 0.022 0.000 0.982 41 E CA 0.706 57.122 56.400 0.028 0.000 0.809 41 E CB -0.049 29.668 29.700 0.028 0.000 0.756 41 E HN 0.453 nan 8.360 nan 0.000 0.459 42 R N -0.355 120.157 120.500 0.021 0.000 2.313 42 R HA 0.064 4.404 4.340 0.000 0.000 0.199 42 R C 1.305 177.616 176.300 0.018 0.000 0.958 42 R CA 0.526 56.636 56.100 0.018 0.000 1.047 42 R CB 0.332 30.642 30.300 0.016 0.000 0.955 42 R HN 0.294 nan 8.270 nan 0.000 0.481 43 G N 0.518 109.331 108.800 0.022 0.000 2.245 43 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 43 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 43 G C 0.976 175.889 174.900 0.022 0.000 0.985 43 G CA 0.783 45.895 45.100 0.022 0.000 0.625 43 G HN 0.478 nan 8.290 nan 0.000 0.536 44 S N -0.127 115.586 115.700 0.022 0.000 2.595 44 S HA 0.560 5.030 4.470 0.000 0.000 0.235 44 S C 1.160 175.777 174.600 0.029 0.000 0.974 44 S CA 1.260 59.473 58.200 0.022 0.000 0.942 44 S CB 0.054 63.265 63.200 0.019 0.000 0.766 44 S HN 1.903 nan 8.310 nan 0.000 0.536 45 A N 0.591 123.432 122.820 0.034 0.000 2.309 45 A HA 0.640 4.960 4.320 0.000 0.000 0.298 45 A C 0.632 178.241 177.584 0.043 0.000 1.165 45 A CA -0.667 51.397 52.037 0.045 0.000 0.821 45 A CB 0.763 19.794 19.000 0.052 0.000 1.102 45 A HN 0.400 nan 8.150 nan 0.000 0.500 46 E N 0.499 120.729 120.200 0.050 0.000 2.256 46 E HA 0.258 4.608 4.350 0.000 0.000 0.198 46 E C -0.731 175.893 176.600 0.040 0.000 0.908 46 E CA 0.279 56.703 56.400 0.039 0.000 0.915 46 E CB 0.525 30.248 29.700 0.038 0.000 0.890 46 E HN 0.499 nan 8.360 nan 0.000 0.484 47 L N 0.930 122.199 121.223 0.076 0.000 2.516 47 L HA 0.334 4.674 4.340 0.000 0.000 0.267 47 L C -1.431 175.534 176.870 0.158 0.000 0.957 47 L CA -1.023 53.854 54.840 0.062 0.000 0.860 47 L CB 1.980 44.069 42.059 0.049 0.000 1.265 47 L HN -0.121 nan 8.230 nan 0.000 0.403 48 V N 1.019 120.991 119.914 0.097 0.000 2.513 48 V HA 0.680 4.800 4.120 0.000 0.000 0.299 48 V C -0.696 175.475 176.094 0.128 0.000 1.035 48 V CA -0.477 61.940 62.300 0.195 0.000 0.889 48 V CB 1.466 33.362 31.823 0.121 0.000 0.988 48 V HN 0.533 nan 8.190 nan 0.000 0.440 49 F N 3.009 122.995 119.950 0.059 0.000 2.443 49 F HA 0.786 5.313 4.527 -0.000 0.000 0.335 49 F C 0.158 176.009 175.800 0.086 0.000 1.104 49 F CA -0.959 57.089 58.000 0.081 0.000 1.013 49 F CB 2.093 41.137 39.000 0.073 0.000 1.136 49 F HN 0.376 nan 8.300 nan 0.000 0.470 50 V N 3.133 123.228 119.914 0.302 0.000 2.482 50 V HA 0.659 4.779 4.120 0.000 0.000 0.295 50 V C 0.063 176.384 176.094 0.379 0.000 1.026 50 V CA -1.157 61.318 62.300 0.290 0.000 0.856 50 V CB 1.371 33.379 31.823 0.308 0.000 1.001 50 V HN 0.983 nan 8.190 nan 0.000 0.424 51 A N 3.610 126.580 122.820 0.249 0.000 2.429 51 A HA 0.423 4.743 4.320 0.000 0.000 0.242 51 A C 0.763 178.479 177.584 0.220 0.000 1.088 51 A CA 0.116 52.279 52.037 0.210 0.000 0.784 51 A CB 0.267 19.348 19.000 0.136 0.000 1.038 51 A HN 0.918 nan 8.150 nan 0.000 0.501 52 E N -0.668 119.603 120.200 0.118 0.000 2.511 52 E HA -0.007 4.343 4.350 0.000 0.000 0.209 52 E C -0.533 176.070 176.600 0.005 0.000 0.986 52 E CA 0.312 56.712 56.400 -0.001 0.000 0.974 52 E CB 0.368 29.984 29.700 -0.140 0.000 1.030 52 E HN 0.807 nan 8.360 nan 0.000 0.490 53 D N 0.783 121.213 120.400 0.049 0.000 2.615 53 D HA 0.036 4.676 4.640 0.000 0.000 0.236 53 D C 0.007 176.341 176.300 0.057 0.000 1.233 53 D CA -0.295 53.726 54.000 0.034 0.000 0.829 53 D CB 0.027 40.843 40.800 0.027 0.000 1.024 53 D HN -0.201 nan 8.370 nan 0.000 0.490 54 V N 0.915 120.888 119.914 0.098 0.000 2.461 54 V HA 0.291 4.411 4.120 0.000 0.000 0.275 54 V C 0.166 176.306 176.094 0.077 0.000 1.047 54 V CA -0.252 62.099 62.300 0.084 0.000 0.955 54 V CB 1.228 33.098 31.823 0.078 0.000 0.988 54 V HN 0.245 nan 8.190 nan 0.000 0.471 55 Q N 5.273 125.100 119.800 0.046 0.000 2.269 55 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 55 Q C -2.716 173.299 176.000 0.024 0.000 0.983 55 Q CA -1.434 54.390 55.803 0.036 0.000 0.777 55 Q CB 2.604 31.357 28.738 0.025 0.000 1.273 55 Q HN 0.655 nan 8.270 nan 0.000 0.440 56 P HA 0.240 nan 4.420 nan 0.000 0.274 56 P C 0.122 177.444 177.300 0.037 0.000 1.231 56 P CA -0.199 62.917 63.100 0.027 0.000 0.790 56 P CB 0.831 32.541 31.700 0.016 0.000 0.951 57 E N 0.327 120.567 120.200 0.066 0.000 2.338 57 E HA -0.180 4.170 4.350 0.000 0.000 0.197 57 E C 1.206 177.810 176.600 0.007 0.000 1.007 57 E CA 0.747 57.210 56.400 0.105 0.000 0.849 57 E CB 0.016 29.852 29.700 0.227 0.000 0.774 57 E HN 0.537 nan 8.360 nan 0.000 0.506 58 E N 0.819 121.028 120.200 0.014 0.000 2.130 58 E HA -0.188 4.162 4.350 0.000 0.000 0.196 58 E C 1.806 178.404 176.600 -0.002 0.000 0.998 58 E CA 0.885 57.287 56.400 0.004 0.000 0.806 58 E CB -0.107 29.595 29.700 0.002 0.000 0.738 58 E HN 0.311 nan 8.360 nan 0.000 0.459 59 I N -0.254 120.308 120.570 -0.013 0.000 2.423 59 I HA -0.229 3.941 4.170 0.000 0.000 0.254 59 I C 1.418 177.547 176.117 0.020 0.000 1.151 59 I CA 0.844 62.148 61.300 0.006 0.000 1.421 59 I CB 0.033 38.030 38.000 -0.006 0.000 1.079 59 I HN 0.031 nan 8.210 nan 0.000 0.431 60 V N -0.694 119.128 119.914 -0.154 0.000 3.548 60 V HA 0.060 4.180 4.120 0.000 0.000 0.279 60 V C 1.994 177.791 176.094 -0.496 0.000 1.446 60 V CA 0.116 62.191 62.300 -0.375 0.000 1.023 60 V CB 0.479 31.974 31.823 -0.546 0.000 0.820 60 V HN 0.249 nan 8.190 nan 0.000 0.438 61 M N 1.216 120.621 119.600 -0.325 0.000 2.128 61 M HA -0.288 4.192 4.480 0.000 0.000 0.253 61 M C 2.227 178.483 176.300 -0.073 0.000 1.079 61 M CA 2.554 57.761 55.300 -0.156 0.000 1.082 61 M CB -0.833 31.775 32.600 0.014 0.000 1.335 61 M HN 0.692 nan 8.290 nan 0.000 0.401 62 H N -0.222 118.765 119.070 -0.138 0.000 2.470 62 H HA 0.026 4.582 4.556 0.000 0.000 0.289 62 H C 1.911 177.161 175.328 -0.130 0.000 1.033 62 H CA 0.698 56.685 56.048 -0.101 0.000 1.331 62 H CB -0.647 29.070 29.762 -0.076 0.000 1.414 62 H HN 0.289 nan 8.280 nan 0.000 0.545 63 I N 2.301 122.421 120.570 -0.749 0.000 2.074 63 I HA -0.213 3.957 4.170 0.000 0.000 0.238 63 I C -0.311 175.513 176.117 -0.488 0.000 1.037 63 I CA 1.318 62.261 61.300 -0.596 0.000 1.301 63 I CB -2.275 35.396 38.000 -0.549 0.000 1.016 63 I HN 0.241 nan 8.210 nan 0.000 0.400 64 P HA -0.238 nan 4.420 nan 0.000 0.209 64 P C 1.744 178.899 177.300 -0.241 0.000 1.167 64 P CA 1.855 64.545 63.100 -0.683 0.000 0.941 64 P CB -0.163 31.364 31.700 -0.289 0.000 0.787 65 E N -0.935 119.221 120.200 -0.074 0.000 2.130 65 E HA -0.229 4.121 4.350 0.000 0.000 0.196 65 E C 1.897 178.505 176.600 0.014 0.000 0.998 65 E CA 0.841 57.250 56.400 0.015 0.000 0.806 65 E CB -0.557 29.164 29.700 0.035 0.000 0.738 65 E HN -0.021 nan 8.360 nan 0.000 0.459 66 L N 0.756 121.968 121.223 -0.019 0.000 2.017 66 L HA -0.117 4.223 4.340 0.000 0.000 0.208 66 L C 2.278 179.156 176.870 0.014 0.000 1.073 66 L CA 2.264 57.109 54.840 0.009 0.000 0.745 66 L CB -0.737 41.334 42.059 0.020 0.000 0.894 66 L HN 0.158 nan 8.230 nan 0.000 0.432 67 A N -0.850 121.960 122.820 -0.017 0.000 1.902 67 A HA -0.212 4.108 4.320 0.000 0.000 0.217 67 A C 2.009 179.676 177.584 0.138 0.000 1.181 67 A CA 1.832 53.911 52.037 0.070 0.000 0.623 67 A CB -0.836 18.238 19.000 0.124 0.000 0.818 67 A HN 0.561 nan 8.150 nan 0.000 0.443 68 D N 0.168 120.666 120.400 0.163 0.000 2.097 68 D HA -0.173 4.467 4.640 0.000 0.000 0.195 68 D C 1.793 178.145 176.300 0.088 0.000 0.989 68 D CA 1.659 55.752 54.000 0.155 0.000 0.827 68 D CB -0.493 40.408 40.800 0.168 0.000 0.966 68 D HN 0.869 nan 8.370 nan 0.000 0.456 69 E N 0.181 120.421 120.200 0.067 0.000 2.512 69 E HA -0.056 4.294 4.350 0.000 0.000 0.195 69 E C 0.902 177.527 176.600 0.041 0.000 1.083 69 E CA 0.476 56.905 56.400 0.048 0.000 0.873 69 E CB 0.126 29.851 29.700 0.041 0.000 0.897 69 E HN -0.004 nan 8.360 nan 0.000 0.514 70 K N -0.185 120.243 120.400 0.048 0.000 2.447 70 K HA 0.146 4.466 4.320 0.000 0.000 0.205 70 K C 1.027 177.651 176.600 0.039 0.000 1.059 70 K CA 0.392 56.703 56.287 0.040 0.000 1.065 70 K CB 1.242 33.765 32.500 0.040 0.000 0.885 70 K HN 0.306 nan 8.250 nan 0.000 0.545 71 G N 1.393 110.219 108.800 0.043 0.000 2.322 71 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 71 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 71 G C 0.454 175.374 174.900 0.033 0.000 0.992 71 G CA 0.691 45.809 45.100 0.031 0.000 0.624 71 G HN 0.156 nan 8.290 nan 0.000 0.543 72 V N 2.884 122.829 119.914 0.052 0.000 2.617 72 V HA 0.313 4.433 4.120 0.000 0.000 0.304 72 V C -1.279 174.862 176.094 0.078 0.000 1.040 72 V CA -0.307 62.027 62.300 0.058 0.000 1.149 72 V CB 0.936 32.801 31.823 0.069 0.000 0.914 72 V HN 0.229 nan 8.190 nan 0.000 0.487 73 P HA 0.500 nan 4.420 nan 0.000 0.282 73 P C -1.022 176.264 177.300 -0.023 0.000 1.249 73 P CA -0.269 62.783 63.100 -0.080 0.000 0.806 73 P CB 0.669 32.294 31.700 -0.125 0.000 0.984 74 F N 1.275 121.133 119.950 -0.153 0.000 2.588 74 F HA 0.785 5.312 4.527 0.000 0.000 0.310 74 F C -1.481 174.145 175.800 -0.291 0.000 1.082 74 F CA -1.388 56.476 58.000 -0.227 0.000 0.929 74 F CB 1.282 40.155 39.000 -0.211 0.000 1.254 74 F HN 0.175 nan 8.300 nan 0.000 0.455 75 I N 2.975 123.430 120.570 -0.191 0.000 2.647 75 I HA 0.533 4.703 4.170 0.000 0.000 0.295 75 I C -1.604 174.448 176.117 -0.108 0.000 1.078 75 I CA -1.019 60.151 61.300 -0.218 0.000 1.048 75 I CB 2.035 39.826 38.000 -0.349 0.000 1.239 75 I HN 0.709 nan 8.210 nan 0.000 0.421 76 F N 5.934 125.993 119.950 0.181 0.000 2.394 76 F HA 0.503 5.030 4.527 -0.000 0.000 0.340 76 F C -0.056 175.820 175.800 0.127 0.000 1.105 76 F CA -0.774 57.303 58.000 0.128 0.000 1.124 76 F CB 1.676 40.693 39.000 0.027 0.000 1.145 76 F HN 0.037 nan 8.300 nan 0.000 0.505 77 V N 3.530 123.664 119.914 0.367 0.000 2.628 77 V HA 0.197 4.317 4.120 0.000 0.000 0.306 77 V C 0.392 176.595 176.094 0.182 0.000 1.045 77 V CA -0.750 61.706 62.300 0.259 0.000 0.905 77 V CB 1.738 33.727 31.823 0.277 0.000 0.997 77 V HN 0.702 nan 8.190 nan 0.000 0.436 78 E N 1.367 121.643 120.200 0.127 0.000 2.016 78 E HA -0.033 4.317 4.350 0.000 0.000 0.190 78 E C 0.430 177.071 176.600 0.068 0.000 0.985 78 E CA 0.796 57.239 56.400 0.072 0.000 0.802 78 E CB 0.012 29.743 29.700 0.052 0.000 0.762 78 E HN 0.632 nan 8.360 nan 0.000 0.448 79 Q N 1.318 121.164 119.800 0.075 0.000 2.267 79 Q HA 0.122 4.462 4.340 0.000 0.000 0.255 79 Q C 0.934 176.981 176.000 0.078 0.000 0.923 79 Q CA -0.012 55.830 55.803 0.064 0.000 0.925 79 Q CB 1.832 30.602 28.738 0.054 0.000 1.195 79 Q HN 0.269 nan 8.270 nan 0.000 0.417 80 Q N 2.349 122.188 119.800 0.066 0.000 2.123 80 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 80 Q C 0.352 176.389 176.000 0.061 0.000 0.966 80 Q CA 1.297 57.140 55.803 0.067 0.000 0.845 80 Q CB 0.473 29.244 28.738 0.054 0.000 0.907 80 Q HN 0.582 nan 8.270 nan 0.000 0.439 81 D N 0.433 120.865 120.400 0.053 0.000 2.269 81 D HA -0.105 4.535 4.640 0.000 0.000 0.208 81 D C 1.081 177.428 176.300 0.078 0.000 0.963 81 D CA 0.705 54.737 54.000 0.054 0.000 0.864 81 D CB 0.058 40.878 40.800 0.033 0.000 0.936 81 D HN 0.300 nan 8.370 nan 0.000 0.505 82 D N 0.447 120.894 120.400 0.078 0.000 2.123 82 D HA -0.095 4.545 4.640 0.000 0.000 0.200 82 D C 2.131 178.491 176.300 0.100 0.000 0.976 82 D CA 0.196 54.256 54.000 0.101 0.000 0.831 82 D CB -0.191 40.661 40.800 0.088 0.000 0.974 82 D HN 0.131 nan 8.370 nan 0.000 0.469 83 L N 1.020 122.291 121.223 0.080 0.000 2.046 83 L HA 0.029 4.369 4.340 0.000 0.000 0.208 83 L C 2.128 178.999 176.870 0.002 0.000 1.077 83 L CA 1.970 56.834 54.840 0.039 0.000 0.747 83 L CB -1.025 41.081 42.059 0.078 0.000 0.896 83 L HN 0.051 nan 8.230 nan 0.000 0.432 84 G N -1.919 106.903 108.800 0.037 0.000 2.421 84 G HA2 -0.369 3.591 3.960 0.000 0.000 0.216 84 G HA3 -0.369 3.591 3.960 0.000 0.000 0.216 84 G C 1.578 176.493 174.900 0.025 0.000 1.171 84 G CA 1.000 46.114 45.100 0.024 0.000 0.775 84 G HN 0.607 nan 8.290 nan 0.000 0.543 85 H N 1.189 120.248 119.070 -0.017 0.000 2.321 85 H HA 0.123 4.679 4.556 0.000 0.000 0.300 85 H C 2.666 177.975 175.328 -0.033 0.000 1.087 85 H CA 1.913 57.950 56.048 -0.018 0.000 1.319 85 H CB -0.346 29.412 29.762 -0.008 0.000 1.379 85 H HN 0.274 nan 8.280 nan 0.000 0.501 86 A N 0.663 123.420 122.820 -0.106 0.000 1.933 86 A HA -0.055 4.265 4.320 0.000 0.000 0.218 86 A C 2.473 179.932 177.584 -0.207 0.000 1.175 86 A CA 1.614 53.551 52.037 -0.166 0.000 0.628 86 A CB -1.191 17.751 19.000 -0.097 0.000 0.814 86 A HN 0.604 nan 8.150 nan 0.000 0.444 87 A N -1.985 120.729 122.820 -0.177 0.000 2.206 87 A HA 0.389 4.709 4.320 0.000 0.000 0.211 87 A C 1.777 179.277 177.584 -0.141 0.000 1.158 87 A CA 1.306 53.244 52.037 -0.165 0.000 0.761 87 A CB -0.869 18.052 19.000 -0.132 0.000 0.801 87 A HN 1.920 nan 8.150 nan 0.000 0.473 88 G N -1.739 106.955 108.800 -0.178 0.000 2.144 88 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 88 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 88 G C -0.011 174.832 174.900 -0.094 0.000 0.988 88 G CA 0.149 45.153 45.100 -0.160 0.000 0.659 88 G HN 0.390 nan 8.290 nan 0.000 0.522 89 L N -0.120 121.065 121.223 -0.064 0.000 2.360 89 L HA 0.518 4.858 4.340 0.000 0.000 0.271 89 L C 1.553 178.443 176.870 0.034 0.000 1.057 89 L CA -0.452 54.380 54.840 -0.013 0.000 0.803 89 L CB 1.449 43.505 42.059 -0.005 0.000 1.207 89 L HN 0.256 nan 8.230 nan 0.000 0.445 90 E N 0.735 120.957 120.200 0.036 0.000 2.371 90 E HA 0.016 4.366 4.350 0.000 0.000 0.194 90 E C 0.110 176.739 176.600 0.049 0.000 1.012 90 E CA 0.224 56.657 56.400 0.055 0.000 0.860 90 E CB 0.594 30.315 29.700 0.035 0.000 0.811 90 E HN 0.426 nan 8.360 nan 0.000 0.502 91 V N -0.459 119.476 119.914 0.036 0.000 3.345 91 V HA 0.501 4.621 4.120 0.000 0.000 0.308 91 V C 0.922 177.038 176.094 0.036 0.000 1.168 91 V CA -0.452 61.865 62.300 0.030 0.000 1.024 91 V CB 1.411 33.246 31.823 0.020 0.000 1.211 91 V HN 0.238 nan 8.190 nan 0.000 0.461 92 G N -0.130 108.689 108.800 0.032 0.000 2.537 92 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 92 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 92 G C -0.603 174.315 174.900 0.029 0.000 1.310 92 G CA -0.095 45.027 45.100 0.036 0.000 1.027 92 G HN 0.819 nan 8.290 nan 0.000 0.505 93 S N -2.072 113.648 115.700 0.034 0.000 2.566 93 S HA 0.515 4.985 4.470 0.000 0.000 0.273 93 S C 0.763 175.389 174.600 0.043 0.000 1.157 93 S CA 0.381 58.598 58.200 0.029 0.000 0.938 93 S CB 1.393 64.603 63.200 0.017 0.000 1.087 93 S HN 1.286 nan 8.310 nan 0.000 0.474 94 A N 3.300 126.143 122.820 0.037 0.000 1.968 94 A HA 0.673 4.993 4.320 0.000 0.000 0.217 94 A C 1.017 178.633 177.584 0.053 0.000 1.169 94 A CA 1.136 53.197 52.037 0.040 0.000 0.638 94 A CB -0.410 18.600 19.000 0.016 0.000 0.812 94 A HN 1.695 nan 8.150 nan 0.000 0.446 95 A N -2.364 120.486 122.820 0.049 0.000 2.604 95 A HA 0.739 5.059 4.320 0.000 0.000 0.295 95 A C -0.652 176.971 177.584 0.065 0.000 1.067 95 A CA 0.069 52.148 52.037 0.070 0.000 0.683 95 A CB 0.561 19.575 19.000 0.022 0.000 1.281 95 A HN 1.642 nan 8.150 nan 0.000 0.407 96 A N -0.177 122.709 122.820 0.110 0.000 2.556 96 A HA 1.010 5.330 4.320 0.000 0.000 0.294 96 A C -0.519 177.154 177.584 0.147 0.000 1.091 96 A CA -0.060 52.014 52.037 0.063 0.000 0.704 96 A CB 1.525 20.489 19.000 -0.060 0.000 1.300 96 A HN 2.593 nan 8.150 nan 0.000 0.406 97 A N 0.602 123.478 122.820 0.093 0.000 2.375 97 A HA 0.610 4.930 4.320 0.000 0.000 0.295 97 A C -0.927 176.715 177.584 0.096 0.000 1.066 97 A CA -0.395 51.723 52.037 0.135 0.000 0.722 97 A CB 1.116 20.169 19.000 0.087 0.000 1.206 97 A HN 1.333 nan 8.150 nan 0.000 0.435 98 V N 2.834 122.841 119.914 0.155 0.000 2.370 98 V HA 0.200 4.320 4.120 0.000 0.000 0.257 98 V C 1.030 177.170 176.094 0.076 0.000 1.064 98 V CA 0.383 62.744 62.300 0.102 0.000 0.975 98 V CB 0.677 32.602 31.823 0.170 0.000 1.067 98 V HN 0.875 nan 8.190 nan 0.000 0.485 99 T N 4.427 119.007 114.554 0.044 0.000 3.162 99 T HA 0.287 4.637 4.350 0.000 0.000 0.316 99 T C -0.416 174.299 174.700 0.026 0.000 1.182 99 T CA -0.196 61.924 62.100 0.034 0.000 1.015 99 T CB -1.104 67.778 68.868 0.024 0.000 1.089 99 T HN 0.916 nan 8.240 nan 0.000 0.646 100 D N 2.267 122.685 120.400 0.030 0.000 4.669 100 D HA -0.058 4.582 4.640 0.000 0.000 0.240 100 D C 0.475 176.788 176.300 0.022 0.000 1.111 100 D CA 0.776 54.789 54.000 0.023 0.000 1.179 100 D CB -1.012 39.797 40.800 0.015 0.000 0.750 100 D HN 0.843 nan 8.370 nan 0.000 0.360 101 A N 1.710 124.547 122.820 0.029 0.000 2.363 101 A HA 0.573 4.893 4.320 0.000 0.000 0.291 101 A C 1.172 178.765 177.584 0.016 0.000 1.210 101 A CA 0.665 52.719 52.037 0.028 0.000 0.892 101 A CB 0.267 19.287 19.000 0.034 0.000 1.121 101 A HN 1.202 nan 8.150 nan 0.000 0.522 102 G N -3.561 105.247 108.800 0.013 0.000 2.552 102 G HA2 0.632 4.592 3.960 0.000 0.000 0.288 102 G HA3 0.632 4.592 3.960 0.000 0.000 0.288 102 G C 0.170 175.074 174.900 0.007 0.000 1.358 102 G CA 0.679 45.783 45.100 0.007 0.000 1.305 102 G HN 2.363 nan 8.290 nan 0.000 0.602 103 A N 0.192 123.016 122.820 0.006 0.000 2.799 103 A HA 0.167 4.487 4.320 0.000 0.000 0.287 103 A C 1.463 179.053 177.584 0.010 0.000 1.484 103 A CA 2.390 54.431 52.037 0.006 0.000 0.813 103 A CB -1.259 17.743 19.000 0.004 0.000 1.009 103 A HN 2.657 nan 8.150 nan 0.000 0.545 104 A N -2.661 120.168 122.820 0.014 0.000 2.709 104 A HA 0.707 5.027 4.320 0.000 0.000 0.212 104 A C 1.634 179.231 177.584 0.022 0.000 1.280 104 A CA 1.259 53.308 52.037 0.020 0.000 1.034 104 A CB -0.849 18.168 19.000 0.028 0.000 1.255 104 A HN 2.083 nan 8.150 nan 0.000 0.547 105 A N 0.148 122.978 122.820 0.017 0.000 2.139 105 A HA -0.024 4.296 4.320 0.000 0.000 0.221 105 A C 1.976 179.565 177.584 0.009 0.000 1.159 105 A CA 2.588 54.634 52.037 0.015 0.000 0.662 105 A CB -0.709 18.297 19.000 0.011 0.000 0.796 105 A HN 0.421 nan 8.150 nan 0.000 0.463 106 T N -0.785 113.774 114.554 0.008 0.000 2.739 106 T HA -0.039 4.311 4.350 0.000 0.000 0.246 106 T C 1.914 176.616 174.700 0.003 0.000 1.058 106 T CA 1.249 63.351 62.100 0.003 0.000 1.184 106 T CB -0.685 68.185 68.868 0.003 0.000 0.887 106 T HN 0.120 nan 8.240 nan 0.000 0.408 107 V N 2.619 122.539 119.914 0.009 0.000 2.317 107 V HA -0.197 3.923 4.120 0.000 0.000 0.251 107 V C 2.480 178.581 176.094 0.012 0.000 1.065 107 V CA 1.817 64.124 62.300 0.011 0.000 1.049 107 V CB -1.029 30.807 31.823 0.021 0.000 0.651 107 V HN 0.324 nan 8.190 nan 0.000 0.450 108 L N 0.767 122.003 121.223 0.022 0.000 1.943 108 L HA -0.224 4.116 4.340 0.000 0.000 0.215 108 L C 2.521 179.388 176.870 -0.005 0.000 1.074 108 L CA 2.703 57.558 54.840 0.025 0.000 0.759 108 L CB -1.180 40.904 42.059 0.042 0.000 0.888 108 L HN 0.501 nan 8.230 nan 0.000 0.433 109 E N -0.615 119.581 120.200 -0.007 0.000 2.208 109 E HA -0.312 4.038 4.350 0.000 0.000 0.202 109 E C 1.883 178.461 176.600 -0.036 0.000 1.014 109 E CA 2.019 58.406 56.400 -0.022 0.000 0.819 109 E CB -0.165 29.525 29.700 -0.016 0.000 0.735 109 E HN 0.776 nan 8.360 nan 0.000 0.469 110 E N -0.114 120.068 120.200 -0.030 0.000 2.216 110 E HA -0.082 4.268 4.350 0.000 0.000 0.192 110 E C 2.185 178.753 176.600 -0.053 0.000 0.988 110 E CA 0.708 57.085 56.400 -0.038 0.000 0.834 110 E CB 0.029 29.714 29.700 -0.024 0.000 0.772 110 E HN 0.409 nan 8.360 nan 0.000 0.479 111 I N 1.267 121.807 120.570 -0.050 0.000 2.315 111 I HA -0.202 3.968 4.170 0.000 0.000 0.248 111 I C 2.516 178.562 176.117 -0.119 0.000 1.117 111 I CA 0.693 61.950 61.300 -0.071 0.000 1.404 111 I CB -0.228 37.739 38.000 -0.055 0.000 1.071 111 I HN 0.066 nan 8.210 nan 0.000 0.419 112 A N 0.602 123.353 122.820 -0.115 0.000 1.933 112 A HA -0.212 4.108 4.320 0.000 0.000 0.218 112 A C 1.946 179.437 177.584 -0.156 0.000 1.175 112 A CA 1.848 53.795 52.037 -0.148 0.000 0.628 112 A CB -0.458 18.475 19.000 -0.110 0.000 0.814 112 A HN 0.356 nan 8.150 nan 0.000 0.444 113 D N -0.047 120.283 120.400 -0.117 0.000 2.103 113 D HA -0.101 4.539 4.640 0.000 0.000 0.199 113 D C 1.867 178.089 176.300 -0.130 0.000 0.978 113 D CA 1.282 55.216 54.000 -0.111 0.000 0.829 113 D CB -0.329 40.424 40.800 -0.078 0.000 0.981 113 D HN 0.466 nan 8.370 nan 0.000 0.464 114 K N 0.721 121.050 120.400 -0.120 0.000 2.074 114 K HA -0.111 4.209 4.320 0.000 0.000 0.209 114 K C 2.271 178.761 176.600 -0.183 0.000 1.048 114 K CA 0.838 57.051 56.287 -0.123 0.000 0.926 114 K CB -0.186 32.258 32.500 -0.093 0.000 0.713 114 K HN 0.006 nan 8.250 nan 0.000 0.444 115 V N 1.868 121.638 119.914 -0.239 0.000 2.270 115 V HA -0.200 3.920 4.120 0.000 0.000 0.245 115 V C 2.204 178.032 176.094 -0.445 0.000 1.043 115 V CA 1.638 63.705 62.300 -0.388 0.000 1.014 115 V CB -0.404 31.165 31.823 -0.424 0.000 0.645 115 V HN 0.290 nan 8.190 nan 0.000 0.447 116 E N 0.178 120.176 120.200 -0.337 0.000 2.171 116 E HA -0.264 4.086 4.350 0.000 0.000 0.197 116 E C 2.162 178.618 176.600 -0.239 0.000 0.997 116 E CA 1.544 57.772 56.400 -0.286 0.000 0.810 116 E CB -0.134 29.448 29.700 -0.197 0.000 0.738 116 E HN 0.722 nan 8.360 nan 0.000 0.467 117 E N 0.077 120.151 120.200 -0.209 0.000 2.230 117 E HA -0.090 4.260 4.350 0.000 0.000 0.192 117 E C 1.768 178.261 176.600 -0.178 0.000 0.987 117 E CA 0.026 56.331 56.400 -0.158 0.000 0.841 117 E CB 0.017 29.645 29.700 -0.119 0.000 0.783 117 E HN 0.023 nan 8.360 nan 0.000 0.481 118 L N 1.038 122.107 121.223 -0.256 0.000 2.622 118 L HA -0.013 4.327 4.340 0.000 0.000 0.233 118 L C 0.773 177.458 176.870 -0.310 0.000 1.156 118 L CA 0.721 55.400 54.840 -0.269 0.000 0.866 118 L CB -0.736 41.112 42.059 -0.352 0.000 0.980 118 L HN 0.073 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.321 120.500 -0.298 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.972 56.100 -0.214 0.000 0.921 119 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535