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 1vqm_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 0.000 177.026 177.300 -0.456 0.000 1.155 1 P CA 0.000 62.753 63.100 -0.578 0.000 0.800 1 P CB 0.000 31.504 31.700 -0.327 0.000 0.726 2 V N -0.769 118.921 119.914 -0.374 0.000 2.951 2 V HA -0.017 4.103 4.120 0.000 0.000 0.255 2 V C 1.844 177.884 176.094 -0.090 0.000 1.088 2 V CA 1.647 63.853 62.300 -0.157 0.000 1.109 2 V CB -1.168 30.633 31.823 -0.036 0.000 0.724 2 V HN 0.424 nan 8.190 nan 0.000 0.471 3 Y N -0.377 119.862 120.300 -0.101 0.000 2.458 3 Y HA 0.673 5.223 4.550 0.000 0.000 0.256 3 Y C 0.608 176.450 175.900 -0.096 0.000 1.159 3 Y CA -0.991 57.068 58.100 -0.068 0.000 1.261 3 Y CB -0.706 37.722 38.460 -0.054 0.000 1.119 3 Y HN 0.015 nan 8.280 nan 0.000 0.524 4 V N 3.234 122.844 119.914 -0.507 0.000 2.368 4 V HA 0.115 4.235 4.120 0.000 0.000 0.266 4 V C -0.051 175.889 176.094 -0.256 0.000 1.045 4 V CA -0.386 61.503 62.300 -0.685 0.000 0.899 4 V CB 1.005 32.186 31.823 -1.070 0.000 1.006 4 V HN 0.332 nan 8.190 nan 0.000 0.470 5 D N 4.259 124.646 120.400 -0.023 0.000 2.369 5 D HA 0.203 4.843 4.640 0.000 0.000 0.211 5 D C -0.160 176.282 176.300 0.238 0.000 1.077 5 D CA 0.672 54.747 54.000 0.124 0.000 0.842 5 D CB 0.668 41.637 40.800 0.281 0.000 0.947 5 D HN 0.572 nan 8.370 nan 0.000 0.509 6 F N -0.657 119.417 119.950 0.207 0.000 2.688 6 F HA 0.405 4.932 4.527 -0.000 0.000 0.308 6 F C -1.423 174.480 175.800 0.172 0.000 1.117 6 F CA -1.571 56.523 58.000 0.156 0.000 0.976 6 F CB 0.931 40.018 39.000 0.144 0.000 1.291 6 F HN -0.400 nan 8.300 nan 0.000 0.439 7 D N 1.628 122.211 120.400 0.305 0.000 2.177 7 D HA 0.571 5.211 4.640 0.000 0.000 0.247 7 D C -1.160 175.328 176.300 0.313 0.000 1.063 7 D CA -0.292 53.833 54.000 0.208 0.000 0.867 7 D CB 2.010 42.872 40.800 0.102 0.000 1.168 7 D HN 0.570 nan 8.370 nan 0.000 0.445 8 V N 5.327 125.411 119.914 0.284 0.000 2.427 8 V HA 0.387 4.507 4.120 0.000 0.000 0.286 8 V C -1.900 174.285 176.094 0.152 0.000 1.034 8 V CA -1.603 60.851 62.300 0.256 0.000 0.893 8 V CB 1.356 33.356 31.823 0.294 0.000 0.982 8 V HN 0.652 nan 8.190 nan 0.000 0.452 9 P HA 0.151 nan 4.420 nan 0.000 0.268 9 P C 0.675 178.021 177.300 0.077 0.000 1.204 9 P CA -0.014 63.133 63.100 0.078 0.000 0.768 9 P CB 0.877 32.611 31.700 0.058 0.000 0.842 10 A N 3.343 126.201 122.820 0.064 0.000 1.986 10 A HA -0.240 4.080 4.320 0.000 0.000 0.220 10 A C 1.659 179.279 177.584 0.059 0.000 1.171 10 A CA 1.909 53.982 52.037 0.061 0.000 0.640 10 A CB -0.910 18.118 19.000 0.046 0.000 0.811 10 A HN 0.534 nan 8.150 nan 0.000 0.451 11 D N -0.576 119.855 120.400 0.051 0.000 2.194 11 D HA -0.049 4.591 4.640 0.000 0.000 0.204 11 D C 1.915 178.246 176.300 0.051 0.000 0.964 11 D CA 0.693 54.720 54.000 0.045 0.000 0.846 11 D CB -0.202 40.618 40.800 0.034 0.000 0.962 11 D HN 0.474 nan 8.370 nan 0.000 0.490 12 L N 1.014 122.270 121.223 0.056 0.000 2.109 12 L HA -0.112 4.228 4.340 0.000 0.000 0.207 12 L C 2.398 179.317 176.870 0.081 0.000 1.086 12 L CA 1.122 55.996 54.840 0.056 0.000 0.760 12 L CB -0.033 42.057 42.059 0.051 0.000 0.910 12 L HN -0.060 nan 8.230 nan 0.000 0.437 13 E N -0.254 120.006 120.200 0.101 0.000 2.153 13 E HA -0.255 4.095 4.350 0.000 0.000 0.194 13 E C 1.533 178.207 176.600 0.124 0.000 0.988 13 E CA 1.286 57.766 56.400 0.133 0.000 0.811 13 E CB 0.103 29.884 29.700 0.135 0.000 0.746 13 E HN 0.516 nan 8.360 nan 0.000 0.466 14 D N 0.887 121.342 120.400 0.092 0.000 2.084 14 D HA -0.162 4.478 4.640 0.000 0.000 0.194 14 D C 1.556 177.905 176.300 0.081 0.000 0.990 14 D CA 1.169 55.216 54.000 0.078 0.000 0.826 14 D CB -0.206 40.629 40.800 0.058 0.000 0.971 14 D HN 0.266 nan 8.370 nan 0.000 0.453 15 D N 0.874 121.318 120.400 0.074 0.000 2.123 15 D HA -0.131 4.509 4.640 0.000 0.000 0.196 15 D C 2.034 178.395 176.300 0.102 0.000 0.992 15 D CA 1.063 55.104 54.000 0.070 0.000 0.833 15 D CB -0.194 40.636 40.800 0.050 0.000 0.954 15 D HN 0.111 nan 8.370 nan 0.000 0.455 16 A N 1.203 124.108 122.820 0.141 0.000 1.883 16 A HA -0.157 4.163 4.320 0.000 0.000 0.217 16 A C 2.473 180.251 177.584 0.323 0.000 1.186 16 A CA 1.055 53.243 52.037 0.252 0.000 0.624 16 A CB -0.878 18.291 19.000 0.282 0.000 0.822 16 A HN 0.188 nan 8.150 nan 0.000 0.444 17 L N -0.799 120.555 121.223 0.218 0.000 2.017 17 L HA -0.232 4.108 4.340 0.000 0.000 0.208 17 L C 2.653 179.544 176.870 0.034 0.000 1.073 17 L CA 1.833 56.719 54.840 0.077 0.000 0.745 17 L CB -0.807 41.289 42.059 0.062 0.000 0.894 17 L HN 0.504 nan 8.230 nan 0.000 0.432 18 E N 0.337 120.572 120.200 0.058 0.000 2.058 18 E HA -0.254 4.096 4.350 0.000 0.000 0.194 18 E C 2.307 178.928 176.600 0.036 0.000 0.997 18 E CA 1.301 57.723 56.400 0.036 0.000 0.801 18 E CB -0.250 29.475 29.700 0.041 0.000 0.746 18 E HN 0.509 nan 8.360 nan 0.000 0.450 19 A N 1.326 124.189 122.820 0.072 0.000 1.908 19 A HA -0.194 4.126 4.320 0.000 0.000 0.218 19 A C 2.196 179.826 177.584 0.076 0.000 1.181 19 A CA 1.315 53.401 52.037 0.082 0.000 0.627 19 A CB -0.557 18.514 19.000 0.120 0.000 0.818 19 A HN 0.244 nan 8.150 nan 0.000 0.445 20 L N 0.083 121.348 121.223 0.070 0.000 2.093 20 L HA -0.105 4.235 4.340 0.000 0.000 0.208 20 L C 2.070 178.891 176.870 -0.083 0.000 1.085 20 L CA 2.255 57.065 54.840 -0.049 0.000 0.755 20 L CB -0.711 41.112 42.059 -0.394 0.000 0.904 20 L HN 0.517 nan 8.230 nan 0.000 0.435 21 E N -0.587 119.571 120.200 -0.071 0.000 2.072 21 E HA -0.173 4.177 4.350 0.000 0.000 0.191 21 E C 2.157 178.729 176.600 -0.047 0.000 0.985 21 E CA 1.718 58.072 56.400 -0.076 0.000 0.801 21 E CB -0.258 29.402 29.700 -0.067 0.000 0.750 21 E HN 0.586 nan 8.360 nan 0.000 0.452 22 V N -1.268 118.635 119.914 -0.019 0.000 2.667 22 V HA 0.027 4.147 4.120 0.000 0.000 0.252 22 V C 2.233 178.324 176.094 -0.005 0.000 1.065 22 V CA 1.311 63.606 62.300 -0.009 0.000 1.083 22 V CB -0.521 31.305 31.823 0.004 0.000 0.692 22 V HN 0.157 nan 8.190 nan 0.000 0.468 23 A N 2.382 125.202 122.820 0.001 0.000 1.972 23 A HA -0.168 4.152 4.320 0.000 0.000 0.219 23 A C 2.401 179.982 177.584 -0.006 0.000 1.169 23 A CA 1.939 53.982 52.037 0.010 0.000 0.635 23 A CB -0.473 18.547 19.000 0.034 0.000 0.810 23 A HN 0.789 nan 8.150 nan 0.000 0.446 24 R N -0.449 120.035 120.500 -0.027 0.000 2.153 24 R HA 0.012 4.352 4.340 0.000 0.000 0.218 24 R C 0.945 177.229 176.300 -0.027 0.000 1.072 24 R CA 1.373 57.453 56.100 -0.033 0.000 0.990 24 R CB -0.466 29.799 30.300 -0.057 0.000 0.889 24 R HN 0.320 nan 8.270 nan 0.000 0.452 25 D N 0.326 120.710 120.400 -0.026 0.000 2.194 25 D HA -0.031 4.609 4.640 0.000 0.000 0.204 25 D C 1.099 177.393 176.300 -0.011 0.000 0.964 25 D CA 1.412 55.400 54.000 -0.021 0.000 0.846 25 D CB 0.154 40.941 40.800 -0.021 0.000 0.962 25 D HN 0.268 nan 8.370 nan 0.000 0.490 26 T N -0.053 114.496 114.554 -0.007 0.000 3.401 26 T HA 0.233 4.583 4.350 0.000 0.000 0.225 26 T C 1.308 176.008 174.700 0.001 0.000 0.961 26 T CA 0.577 62.676 62.100 -0.002 0.000 1.429 26 T CB -0.556 68.313 68.868 0.002 0.000 1.213 26 T HN 0.100 nan 8.240 nan 0.000 0.440 27 G N 1.009 109.812 108.800 0.005 0.000 2.529 27 G HA2 0.520 4.480 3.960 0.000 0.000 0.234 27 G HA3 0.520 4.480 3.960 0.000 0.000 0.234 27 G C -0.454 174.450 174.900 0.006 0.000 1.527 27 G CA 0.082 45.187 45.100 0.008 0.000 1.062 27 G HN 0.721 nan 8.290 nan 0.000 0.558 28 A N -1.411 121.416 122.820 0.012 0.000 2.365 28 A HA 0.726 5.046 4.320 0.000 0.000 0.318 28 A C -0.524 177.070 177.584 0.017 0.000 1.091 28 A CA -0.195 51.848 52.037 0.010 0.000 0.763 28 A CB 1.761 20.768 19.000 0.011 0.000 1.248 28 A HN 1.880 nan 8.150 nan 0.000 0.442 29 V N -1.067 118.853 119.914 0.010 0.000 3.007 29 V HA 0.779 4.899 4.120 0.000 0.000 0.311 29 V C -1.185 174.915 176.094 0.010 0.000 1.120 29 V CA -1.198 61.110 62.300 0.014 0.000 0.980 29 V CB 2.078 33.896 31.823 -0.009 0.000 1.033 29 V HN 0.696 nan 8.190 nan 0.000 0.429 30 K N 2.328 122.742 120.400 0.022 0.000 2.206 30 K HA 0.604 4.924 4.320 0.000 0.000 0.264 30 K C -0.918 175.689 176.600 0.012 0.000 0.967 30 K CA -0.426 55.873 56.287 0.019 0.000 0.844 30 K CB 2.055 34.574 32.500 0.031 0.000 1.099 30 K HN 0.851 nan 8.250 nan 0.000 0.441 31 K N 0.730 121.132 120.400 0.003 0.000 2.274 31 K HA 0.695 5.015 4.320 0.000 0.000 0.262 31 K C -0.110 176.495 176.600 0.008 0.000 0.961 31 K CA -0.874 55.412 56.287 -0.002 0.000 0.833 31 K CB 1.750 34.242 32.500 -0.013 0.000 1.102 31 K HN 0.767 nan 8.250 nan 0.000 0.436 32 G N 0.985 109.793 108.800 0.014 0.000 2.640 32 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 32 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 32 G C 0.324 175.240 174.900 0.027 0.000 1.229 32 G CA -0.717 44.394 45.100 0.019 0.000 0.796 32 G HN 0.436 nan 8.290 nan 0.000 0.654 33 T N 0.875 115.447 114.554 0.031 0.000 2.867 33 T HA -0.125 4.225 4.350 0.000 0.000 0.268 33 T C 2.257 176.994 174.700 0.063 0.000 1.057 33 T CA 1.813 63.940 62.100 0.044 0.000 1.136 33 T CB -0.184 68.718 68.868 0.057 0.000 0.874 33 T HN 0.549 nan 8.240 nan 0.000 0.466 34 N N 1.211 119.938 118.700 0.045 0.000 2.062 34 N HA -0.074 4.666 4.740 0.000 0.000 0.191 34 N C 1.861 177.394 175.510 0.038 0.000 1.042 34 N CA 1.426 54.499 53.050 0.039 0.000 0.845 34 N CB -0.178 38.320 38.487 0.019 0.000 1.024 34 N HN 0.446 nan 8.380 nan 0.000 0.424 35 E N -0.824 119.393 120.200 0.028 0.000 2.097 35 E HA -0.165 4.185 4.350 0.000 0.000 0.196 35 E C 1.742 178.361 176.600 0.032 0.000 1.000 35 E CA 1.624 58.040 56.400 0.026 0.000 0.804 35 E CB -0.219 29.493 29.700 0.020 0.000 0.740 35 E HN 0.423 nan 8.360 nan 0.000 0.454 36 T N 0.457 115.033 114.554 0.037 0.000 2.746 36 T HA -0.145 4.205 4.350 0.000 0.000 0.267 36 T C 2.032 176.753 174.700 0.035 0.000 1.039 36 T CA 1.715 63.838 62.100 0.038 0.000 1.142 36 T CB -0.418 68.471 68.868 0.035 0.000 0.866 36 T HN 0.187 nan 8.240 nan 0.000 0.444 37 T N 2.012 116.598 114.554 0.054 0.000 2.746 37 T HA -0.076 4.274 4.350 0.000 0.000 0.267 37 T C 2.009 176.743 174.700 0.056 0.000 1.039 37 T CA 1.087 63.235 62.100 0.080 0.000 1.142 37 T CB -0.168 68.808 68.868 0.180 0.000 0.866 37 T HN 0.449 nan 8.240 nan 0.000 0.444 38 K N 0.957 121.383 120.400 0.043 0.000 2.097 38 K HA 0.010 4.330 4.320 0.000 0.000 0.205 38 K C 2.776 179.392 176.600 0.027 0.000 1.050 38 K CA 1.103 57.409 56.287 0.031 0.000 0.938 38 K CB -0.162 32.352 32.500 0.023 0.000 0.718 38 K HN 0.157 nan 8.250 nan 0.000 0.442 39 S N 1.664 117.381 115.700 0.029 0.000 2.353 39 S HA -0.135 4.335 4.470 0.000 0.000 0.222 39 S C 1.996 176.612 174.600 0.026 0.000 1.035 39 S CA 1.261 59.477 58.200 0.027 0.000 1.025 39 S CB -0.298 62.921 63.200 0.033 0.000 0.902 39 S HN 0.219 nan 8.310 nan 0.000 0.440 40 I N 1.532 122.118 120.570 0.027 0.000 2.264 40 I HA -0.219 3.951 4.170 0.000 0.000 0.248 40 I C 2.396 178.528 176.117 0.025 0.000 1.111 40 I CA 1.339 62.654 61.300 0.024 0.000 1.382 40 I CB -0.525 37.484 38.000 0.015 0.000 1.060 40 I HN 0.376 nan 8.210 nan 0.000 0.418 41 E N 0.704 120.920 120.200 0.027 0.000 2.107 41 E HA -0.128 4.222 4.350 0.000 0.000 0.191 41 E C 2.128 178.740 176.600 0.020 0.000 0.982 41 E CA 0.700 57.115 56.400 0.025 0.000 0.809 41 E CB -0.029 29.687 29.700 0.026 0.000 0.756 41 E HN 0.458 nan 8.360 nan 0.000 0.459 42 R N -0.294 120.217 120.500 0.019 0.000 2.299 42 R HA 0.065 4.405 4.340 0.000 0.000 0.197 42 R C 1.198 177.507 176.300 0.015 0.000 0.971 42 R CA 0.510 56.619 56.100 0.015 0.000 1.030 42 R CB 0.333 30.642 30.300 0.015 0.000 0.932 42 R HN 0.252 nan 8.270 nan 0.000 0.477 43 G N 1.001 109.811 108.800 0.017 0.000 2.168 43 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 43 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 43 G C 0.658 175.567 174.900 0.016 0.000 0.977 43 G CA 0.736 45.846 45.100 0.016 0.000 0.659 43 G HN 0.462 nan 8.290 nan 0.000 0.533 44 S N -0.992 114.718 115.700 0.017 0.000 2.763 44 S HA 0.717 5.187 4.470 0.000 0.000 0.237 44 S C 0.660 175.273 174.600 0.022 0.000 0.966 44 S CA 0.827 59.037 58.200 0.017 0.000 1.017 44 S CB 0.554 63.764 63.200 0.017 0.000 0.780 44 S HN 1.841 nan 8.310 nan 0.000 0.476 45 A N 0.274 123.108 122.820 0.024 0.000 2.371 45 A HA 0.747 5.067 4.320 0.000 0.000 0.311 45 A C 0.286 177.884 177.584 0.023 0.000 1.068 45 A CA -0.732 51.323 52.037 0.030 0.000 0.744 45 A CB 1.339 20.361 19.000 0.037 0.000 1.239 45 A HN 0.288 nan 8.150 nan 0.000 0.435 46 E N 0.240 120.455 120.200 0.025 0.000 2.162 46 E HA 0.252 4.602 4.350 0.000 0.000 0.193 46 E C -0.475 176.120 176.600 -0.010 0.000 0.953 46 E CA 0.535 56.940 56.400 0.008 0.000 0.849 46 E CB 0.445 30.152 29.700 0.011 0.000 0.810 46 E HN 0.495 nan 8.360 nan 0.000 0.470 47 L N 0.457 121.682 121.223 0.003 0.000 2.493 47 L HA 0.380 4.720 4.340 0.000 0.000 0.265 47 L C -1.497 175.358 176.870 -0.025 0.000 0.954 47 L CA -1.128 53.672 54.840 -0.067 0.000 0.844 47 L CB 2.042 44.018 42.059 -0.138 0.000 1.302 47 L HN -0.113 nan 8.230 nan 0.000 0.405 48 V N 0.824 120.698 119.914 -0.067 0.000 2.628 48 V HA 0.702 4.822 4.120 0.000 0.000 0.306 48 V C -0.711 175.355 176.094 -0.046 0.000 1.045 48 V CA -0.554 61.778 62.300 0.055 0.000 0.905 48 V CB 1.557 33.419 31.823 0.066 0.000 0.997 48 V HN 0.553 nan 8.190 nan 0.000 0.436 49 F N 2.547 122.526 119.950 0.049 0.000 2.458 49 F HA 0.834 5.361 4.527 -0.000 0.000 0.330 49 F C 0.162 176.002 175.800 0.067 0.000 1.082 49 F CA -1.056 56.985 58.000 0.068 0.000 0.995 49 F CB 2.169 41.209 39.000 0.066 0.000 1.170 49 F HN 0.380 nan 8.300 nan 0.000 0.478 50 V N 2.391 122.488 119.914 0.305 0.000 2.532 50 V HA 0.585 4.705 4.120 0.000 0.000 0.294 50 V C -0.061 176.251 176.094 0.363 0.000 1.036 50 V CA -1.189 61.270 62.300 0.266 0.000 0.876 50 V CB 1.290 33.253 31.823 0.234 0.000 1.012 50 V HN 1.022 nan 8.190 nan 0.000 0.432 51 A N 3.649 126.613 122.820 0.240 0.000 2.492 51 A HA 0.350 4.670 4.320 0.000 0.000 0.236 51 A C 0.865 178.590 177.584 0.235 0.000 1.078 51 A CA 0.244 52.407 52.037 0.209 0.000 0.773 51 A CB 0.246 19.326 19.000 0.133 0.000 1.023 51 A HN 0.900 nan 8.150 nan 0.000 0.504 52 E N -0.408 119.876 120.200 0.139 0.000 2.489 52 E HA -0.022 4.328 4.350 0.000 0.000 0.204 52 E C -0.472 176.138 176.600 0.017 0.000 1.006 52 E CA 0.361 56.778 56.400 0.028 0.000 0.936 52 E CB 0.298 29.922 29.700 -0.127 0.000 1.002 52 E HN 0.821 nan 8.360 nan 0.000 0.488 53 D N 0.996 121.427 120.400 0.053 0.000 2.722 53 D HA 0.039 4.679 4.640 0.000 0.000 0.239 53 D C -0.002 176.333 176.300 0.058 0.000 1.249 53 D CA -0.310 53.710 54.000 0.033 0.000 0.830 53 D CB 0.004 40.818 40.800 0.023 0.000 1.025 53 D HN -0.211 nan 8.370 nan 0.000 0.486 54 V N 0.915 120.892 119.914 0.105 0.000 2.461 54 V HA 0.309 4.429 4.120 0.000 0.000 0.275 54 V C 0.151 176.296 176.094 0.086 0.000 1.047 54 V CA -0.309 62.048 62.300 0.096 0.000 0.955 54 V CB 1.261 33.148 31.823 0.106 0.000 0.988 54 V HN 0.257 nan 8.190 nan 0.000 0.471 55 Q N 6.124 125.956 119.800 0.053 0.000 2.263 55 Q HA 0.436 4.776 4.340 0.000 0.000 0.266 55 Q C -2.644 173.374 176.000 0.030 0.000 1.002 55 Q CA -1.381 54.447 55.803 0.041 0.000 0.790 55 Q CB 2.676 31.429 28.738 0.026 0.000 1.272 55 Q HN 0.706 nan 8.270 nan 0.000 0.435 56 P HA 0.240 nan 4.420 nan 0.000 0.275 56 P C 0.003 177.336 177.300 0.055 0.000 1.228 56 P CA -0.119 63.003 63.100 0.036 0.000 0.786 56 P CB 1.120 32.834 31.700 0.024 0.000 0.927 57 E N 0.674 120.926 120.200 0.086 0.000 2.265 57 E HA -0.194 4.156 4.350 0.000 0.000 0.196 57 E C 1.381 178.024 176.600 0.072 0.000 0.996 57 E CA 0.975 57.466 56.400 0.151 0.000 0.832 57 E CB 0.050 29.891 29.700 0.234 0.000 0.756 57 E HN 0.544 nan 8.360 nan 0.000 0.491 58 E N 0.903 121.131 120.200 0.047 0.000 2.097 58 E HA -0.206 4.144 4.350 0.000 0.000 0.196 58 E C 1.873 178.484 176.600 0.017 0.000 1.000 58 E CA 0.995 57.410 56.400 0.026 0.000 0.804 58 E CB -0.185 29.521 29.700 0.011 0.000 0.740 58 E HN 0.311 nan 8.360 nan 0.000 0.454 59 I N -0.224 120.352 120.570 0.011 0.000 2.300 59 I HA -0.268 3.902 4.170 0.000 0.000 0.252 59 I C 1.436 177.588 176.117 0.058 0.000 1.119 59 I CA 0.979 62.292 61.300 0.020 0.000 1.384 59 I CB -0.074 37.933 38.000 0.011 0.000 1.062 59 I HN 0.034 nan 8.210 nan 0.000 0.426 60 V N -0.806 119.061 119.914 -0.079 0.000 3.502 60 V HA 0.083 4.203 4.120 0.000 0.000 0.288 60 V C 1.875 177.722 176.094 -0.412 0.000 1.461 60 V CA 0.099 62.235 62.300 -0.274 0.000 1.029 60 V CB 0.475 32.012 31.823 -0.475 0.000 0.843 60 V HN 0.265 nan 8.190 nan 0.000 0.438 61 M N 1.201 120.661 119.600 -0.233 0.000 2.252 61 M HA -0.238 4.242 4.480 0.000 0.000 0.257 61 M C 2.170 178.438 176.300 -0.054 0.000 1.077 61 M CA 2.165 57.397 55.300 -0.114 0.000 1.066 61 M CB -0.625 32.005 32.600 0.049 0.000 1.380 61 M HN 0.686 nan 8.290 nan 0.000 0.412 62 H N -0.449 118.536 119.070 -0.142 0.000 2.512 62 H HA 0.050 4.606 4.556 0.000 0.000 0.279 62 H C 1.902 177.145 175.328 -0.142 0.000 0.999 62 H CA 0.540 56.524 56.048 -0.107 0.000 1.283 62 H CB -0.528 29.187 29.762 -0.078 0.000 1.421 62 H HN 0.261 nan 8.280 nan 0.000 0.554 63 I N 2.281 122.375 120.570 -0.793 0.000 2.113 63 I HA -0.178 3.992 4.170 0.000 0.000 0.242 63 I C -0.366 175.428 176.117 -0.539 0.000 1.064 63 I CA 1.010 61.928 61.300 -0.638 0.000 1.320 63 I CB -2.209 35.441 38.000 -0.583 0.000 1.028 63 I HN 0.236 nan 8.210 nan 0.000 0.406 64 P HA -0.220 nan 4.420 nan 0.000 0.211 64 P C 1.777 178.919 177.300 -0.264 0.000 1.181 64 P CA 1.717 64.379 63.100 -0.730 0.000 0.929 64 P CB -0.097 31.412 31.700 -0.318 0.000 0.789 65 E N -0.884 119.260 120.200 -0.094 0.000 2.153 65 E HA -0.193 4.157 4.350 0.000 0.000 0.194 65 E C 1.883 178.485 176.600 0.004 0.000 0.988 65 E CA 0.608 57.012 56.400 0.006 0.000 0.811 65 E CB -0.509 29.208 29.700 0.028 0.000 0.746 65 E HN -0.022 nan 8.360 nan 0.000 0.466 66 L N 0.637 121.837 121.223 -0.037 0.000 2.083 66 L HA -0.087 4.253 4.340 0.000 0.000 0.209 66 L C 2.169 179.040 176.870 0.002 0.000 1.083 66 L CA 2.066 56.901 54.840 -0.008 0.000 0.752 66 L CB -0.532 41.520 42.059 -0.011 0.000 0.899 66 L HN 0.149 nan 8.230 nan 0.000 0.433 67 A N -1.014 121.797 122.820 -0.016 0.000 1.897 67 A HA -0.157 4.163 4.320 0.000 0.000 0.215 67 A C 1.992 179.657 177.584 0.134 0.000 1.181 67 A CA 1.548 53.633 52.037 0.081 0.000 0.620 67 A CB -0.686 18.428 19.000 0.189 0.000 0.821 67 A HN 0.507 nan 8.150 nan 0.000 0.443 68 D N 0.455 120.951 120.400 0.161 0.000 2.104 68 D HA -0.172 4.468 4.640 0.000 0.000 0.194 68 D C 1.644 177.990 176.300 0.076 0.000 0.994 68 D CA 1.651 55.734 54.000 0.138 0.000 0.830 68 D CB -0.479 40.409 40.800 0.148 0.000 0.959 68 D HN 0.848 nan 8.370 nan 0.000 0.452 69 E N 0.209 120.445 120.200 0.060 0.000 2.485 69 E HA -0.036 4.314 4.350 0.000 0.000 0.194 69 E C 0.747 177.367 176.600 0.035 0.000 1.098 69 E CA 0.412 56.837 56.400 0.041 0.000 0.878 69 E CB 0.146 29.867 29.700 0.036 0.000 0.939 69 E HN 0.018 nan 8.360 nan 0.000 0.503 70 K N -0.373 120.051 120.400 0.040 0.000 2.520 70 K HA 0.142 4.462 4.320 0.000 0.000 0.206 70 K C 1.009 177.627 176.600 0.030 0.000 1.122 70 K CA 0.374 56.680 56.287 0.032 0.000 1.045 70 K CB 1.291 33.810 32.500 0.032 0.000 0.932 70 K HN 0.281 nan 8.250 nan 0.000 0.571 71 G N 1.580 110.400 108.800 0.034 0.000 2.284 71 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 71 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 71 G C 0.424 175.334 174.900 0.017 0.000 0.980 71 G CA 0.774 45.886 45.100 0.019 0.000 0.631 71 G HN 0.146 nan 8.290 nan 0.000 0.548 72 V N 2.766 122.702 119.914 0.037 0.000 2.529 72 V HA 0.311 4.431 4.120 0.000 0.000 0.292 72 V C -1.183 174.943 176.094 0.054 0.000 1.028 72 V CA -0.643 61.680 62.300 0.037 0.000 1.074 72 V CB 0.990 32.843 31.823 0.050 0.000 0.958 72 V HN 0.178 nan 8.190 nan 0.000 0.481 73 P HA 0.476 nan 4.420 nan 0.000 0.277 73 P C -0.954 176.300 177.300 -0.077 0.000 1.240 73 P CA -0.198 62.820 63.100 -0.137 0.000 0.798 73 P CB 0.586 32.180 31.700 -0.176 0.000 0.979 74 F N 0.433 120.278 119.950 -0.174 0.000 2.626 74 F HA 0.805 5.332 4.527 0.000 0.000 0.311 74 F C -1.443 174.182 175.800 -0.292 0.000 1.088 74 F CA -1.377 56.475 58.000 -0.247 0.000 0.949 74 F CB 1.201 40.067 39.000 -0.224 0.000 1.322 74 F HN 0.205 nan 8.300 nan 0.000 0.461 75 I N 1.599 122.076 120.570 -0.154 0.000 2.894 75 I HA 0.581 4.751 4.170 0.000 0.000 0.302 75 I C -1.769 174.293 176.117 -0.091 0.000 1.188 75 I CA -1.058 60.137 61.300 -0.175 0.000 1.014 75 I CB 2.366 40.238 38.000 -0.214 0.000 1.242 75 I HN 0.696 nan 8.210 nan 0.000 0.430 76 F N 5.160 125.229 119.950 0.197 0.000 2.399 76 F HA 0.587 5.114 4.527 0.000 0.000 0.334 76 F C -0.160 175.734 175.800 0.156 0.000 1.097 76 F CA -0.843 57.245 58.000 0.148 0.000 1.076 76 F CB 1.846 40.867 39.000 0.034 0.000 1.162 76 F HN 0.014 nan 8.300 nan 0.000 0.495 77 V N 3.075 123.220 119.914 0.384 0.000 2.628 77 V HA 0.200 4.320 4.120 0.000 0.000 0.306 77 V C 0.458 176.662 176.094 0.183 0.000 1.045 77 V CA -0.741 61.717 62.300 0.263 0.000 0.905 77 V CB 1.764 33.740 31.823 0.254 0.000 0.997 77 V HN 0.733 nan 8.190 nan 0.000 0.436 78 E N 1.284 121.559 120.200 0.126 0.000 2.046 78 E HA -0.040 4.310 4.350 0.000 0.000 0.190 78 E C 0.376 177.013 176.600 0.061 0.000 0.982 78 E CA 0.818 57.260 56.400 0.071 0.000 0.800 78 E CB 0.138 29.868 29.700 0.051 0.000 0.756 78 E HN 0.620 nan 8.360 nan 0.000 0.449 79 Q N 0.827 120.668 119.800 0.067 0.000 2.235 79 Q HA 0.155 4.495 4.340 0.000 0.000 0.250 79 Q C 0.926 176.965 176.000 0.065 0.000 0.909 79 Q CA -0.085 55.750 55.803 0.053 0.000 0.910 79 Q CB 1.995 30.758 28.738 0.041 0.000 1.223 79 Q HN 0.206 nan 8.270 nan 0.000 0.432 80 Q N 1.920 121.752 119.800 0.053 0.000 2.163 80 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 80 Q C 0.408 176.434 176.000 0.044 0.000 0.954 80 Q CA 1.131 56.967 55.803 0.054 0.000 0.851 80 Q CB 0.493 29.258 28.738 0.046 0.000 0.928 80 Q HN 0.596 nan 8.270 nan 0.000 0.459 81 D N 0.679 121.101 120.400 0.036 0.000 2.224 81 D HA -0.115 4.525 4.640 0.000 0.000 0.205 81 D C 1.086 177.416 176.300 0.051 0.000 0.965 81 D CA 0.740 54.761 54.000 0.034 0.000 0.852 81 D CB 0.076 40.885 40.800 0.014 0.000 0.947 81 D HN 0.316 nan 8.370 nan 0.000 0.494 82 D N 0.569 120.999 120.400 0.051 0.000 2.149 82 D HA -0.093 4.547 4.640 0.000 0.000 0.201 82 D C 2.171 178.510 176.300 0.066 0.000 0.972 82 D CA 0.187 54.230 54.000 0.071 0.000 0.835 82 D CB -0.157 40.680 40.800 0.061 0.000 0.966 82 D HN 0.128 nan 8.370 nan 0.000 0.476 83 L N 1.014 122.259 121.223 0.037 0.000 2.046 83 L HA 0.003 4.343 4.340 0.000 0.000 0.208 83 L C 2.226 179.074 176.870 -0.037 0.000 1.077 83 L CA 1.826 56.653 54.840 -0.022 0.000 0.747 83 L CB -0.903 41.164 42.059 0.014 0.000 0.896 83 L HN 0.053 nan 8.230 nan 0.000 0.432 84 G N -2.354 106.453 108.800 0.012 0.000 2.408 84 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 84 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 84 G C 1.531 176.449 174.900 0.029 0.000 1.150 84 G CA 0.992 46.100 45.100 0.013 0.000 0.776 84 G HN 0.567 nan 8.290 nan 0.000 0.542 85 H N 1.006 120.054 119.070 -0.036 0.000 2.307 85 H HA 0.232 4.788 4.556 0.000 0.000 0.303 85 H C 2.675 177.974 175.328 -0.049 0.000 1.073 85 H CA 1.651 57.679 56.048 -0.033 0.000 1.338 85 H CB -0.322 29.428 29.762 -0.021 0.000 1.389 85 H HN 0.239 nan 8.280 nan 0.000 0.503 86 A N 0.547 123.323 122.820 -0.074 0.000 2.024 86 A HA -0.051 4.269 4.320 0.000 0.000 0.220 86 A C 2.371 179.836 177.584 -0.198 0.000 1.164 86 A CA 1.552 53.495 52.037 -0.156 0.000 0.643 86 A CB -1.064 17.862 19.000 -0.124 0.000 0.806 86 A HN 0.584 nan 8.150 nan 0.000 0.451 87 A N -1.778 120.938 122.820 -0.174 0.000 2.238 87 A HA 0.420 4.740 4.320 0.000 0.000 0.208 87 A C 1.641 179.149 177.584 -0.127 0.000 1.177 87 A CA 1.115 53.057 52.037 -0.157 0.000 0.804 87 A CB -0.866 18.057 19.000 -0.129 0.000 0.823 87 A HN 1.918 nan 8.150 nan 0.000 0.482 88 G N -1.007 107.697 108.800 -0.160 0.000 2.204 88 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 88 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 88 G C -0.178 174.673 174.900 -0.083 0.000 1.062 88 G CA 0.260 45.271 45.100 -0.148 0.000 0.798 88 G HN 0.421 nan 8.290 nan 0.000 0.496 89 L N -0.895 120.296 121.223 -0.053 0.000 2.330 89 L HA 0.543 4.883 4.340 0.000 0.000 0.271 89 L C 1.380 178.274 176.870 0.039 0.000 1.013 89 L CA -0.763 54.073 54.840 -0.006 0.000 0.816 89 L CB 1.737 43.795 42.059 -0.002 0.000 1.287 89 L HN 0.249 nan 8.230 nan 0.000 0.435 90 E N 0.582 120.802 120.200 0.033 0.000 2.489 90 E HA 0.081 4.431 4.350 0.000 0.000 0.193 90 E C -0.244 176.379 176.600 0.038 0.000 1.057 90 E CA 0.163 56.590 56.400 0.045 0.000 0.866 90 E CB 0.557 30.273 29.700 0.027 0.000 0.916 90 E HN 0.428 nan 8.360 nan 0.000 0.500 91 V N -1.446 118.488 119.914 0.033 0.000 3.119 91 V HA 0.569 4.689 4.120 0.000 0.000 0.309 91 V C 0.698 176.810 176.094 0.030 0.000 1.304 91 V CA -0.708 61.607 62.300 0.026 0.000 1.057 91 V CB 1.163 32.996 31.823 0.017 0.000 1.150 91 V HN 0.119 nan 8.190 nan 0.000 0.474 92 G N -0.295 108.519 108.800 0.024 0.000 2.511 92 G HA2 0.573 4.533 3.960 0.000 0.000 0.316 92 G HA3 0.573 4.533 3.960 0.000 0.000 0.316 92 G C -0.754 174.159 174.900 0.021 0.000 1.210 92 G CA -0.145 44.971 45.100 0.026 0.000 0.969 92 G HN 0.813 nan 8.290 nan 0.000 0.492 93 S N -1.450 114.264 115.700 0.024 0.000 2.668 93 S HA 0.514 4.984 4.470 0.000 0.000 0.277 93 S C 0.829 175.450 174.600 0.035 0.000 1.170 93 S CA 0.336 58.549 58.200 0.021 0.000 0.994 93 S CB 1.283 64.487 63.200 0.006 0.000 1.051 93 S HN 1.233 nan 8.310 nan 0.000 0.484 94 A N 3.812 126.653 122.820 0.035 0.000 1.930 94 A HA 0.632 4.952 4.320 0.000 0.000 0.217 94 A C 1.094 178.710 177.584 0.053 0.000 1.175 94 A CA 1.223 53.285 52.037 0.042 0.000 0.627 94 A CB -0.429 18.585 19.000 0.024 0.000 0.815 94 A HN 1.517 nan 8.150 nan 0.000 0.443 95 A N -2.245 120.603 122.820 0.046 0.000 2.556 95 A HA 0.788 5.108 4.320 0.000 0.000 0.294 95 A C -0.528 177.101 177.584 0.075 0.000 1.091 95 A CA 0.024 52.101 52.037 0.067 0.000 0.704 95 A CB 1.042 20.051 19.000 0.014 0.000 1.300 95 A HN 1.623 nan 8.150 nan 0.000 0.406 96 A N -0.325 122.579 122.820 0.140 0.000 2.556 96 A HA 0.988 5.308 4.320 0.000 0.000 0.294 96 A C -0.594 177.138 177.584 0.246 0.000 1.091 96 A CA -0.044 52.069 52.037 0.127 0.000 0.704 96 A CB 1.500 20.494 19.000 -0.010 0.000 1.300 96 A HN 2.590 nan 8.150 nan 0.000 0.406 97 A N 0.488 123.416 122.820 0.179 0.000 2.408 97 A HA 0.610 4.930 4.320 0.000 0.000 0.295 97 A C -1.023 176.658 177.584 0.161 0.000 1.040 97 A CA -0.388 51.763 52.037 0.191 0.000 0.707 97 A CB 1.213 20.276 19.000 0.105 0.000 1.235 97 A HN 1.418 nan 8.150 nan 0.000 0.418 98 V N 2.767 122.806 119.914 0.209 0.000 2.352 98 V HA 0.221 4.341 4.120 0.000 0.000 0.253 98 V C 1.084 177.230 176.094 0.087 0.000 1.083 98 V CA 0.349 62.739 62.300 0.151 0.000 0.993 98 V CB 0.544 32.484 31.823 0.194 0.000 1.111 98 V HN 0.897 nan 8.190 nan 0.000 0.490 99 T N 4.264 118.854 114.554 0.060 0.000 2.987 99 T HA 0.246 4.596 4.350 0.000 0.000 0.288 99 T C -0.291 174.429 174.700 0.033 0.000 0.981 99 T CA -0.127 61.997 62.100 0.041 0.000 1.031 99 T CB -1.150 67.737 68.868 0.031 0.000 0.976 99 T HN 0.915 nan 8.240 nan 0.000 0.612 100 D N 2.319 122.738 120.400 0.031 0.000 4.847 100 D HA -0.054 4.586 4.640 0.000 0.000 0.237 100 D C 0.474 176.791 176.300 0.028 0.000 1.164 100 D CA 0.802 54.816 54.000 0.024 0.000 1.196 100 D CB -0.919 39.891 40.800 0.017 0.000 0.717 100 D HN 0.843 nan 8.370 nan 0.000 0.348 101 A N 2.063 124.901 122.820 0.030 0.000 2.206 101 A HA 0.651 4.971 4.320 0.000 0.000 0.286 101 A C 1.180 178.777 177.584 0.022 0.000 1.334 101 A CA 0.515 52.572 52.037 0.034 0.000 0.843 101 A CB 0.245 19.265 19.000 0.034 0.000 1.169 101 A HN 1.256 nan 8.150 nan 0.000 0.511 102 G N -1.788 107.024 108.800 0.020 0.000 2.107 102 G HA2 0.501 4.461 3.960 0.000 0.000 0.297 102 G HA3 0.501 4.461 3.960 0.000 0.000 0.297 102 G C -0.446 174.461 174.900 0.012 0.000 1.543 102 G CA 0.198 45.306 45.100 0.013 0.000 1.115 102 G HN 0.864 nan 8.290 nan 0.000 0.550 103 E N -0.377 119.829 120.200 0.010 0.000 2.637 103 E HA -0.285 4.065 4.350 0.000 0.000 0.265 103 E C 1.016 177.623 176.600 0.012 0.000 1.073 103 E CA 0.978 57.383 56.400 0.009 0.000 0.778 103 E CB -1.151 28.553 29.700 0.006 0.000 1.362 103 E HN 1.253 nan 8.360 nan 0.000 0.413 104 A N -0.766 122.063 122.820 0.016 0.000 2.733 104 A HA 0.087 4.407 4.320 0.000 0.000 0.232 104 A C 1.117 178.712 177.584 0.019 0.000 1.251 104 A CA -0.086 51.964 52.037 0.021 0.000 1.015 104 A CB 0.575 19.594 19.000 0.032 0.000 1.291 104 A HN 0.139 nan 8.150 nan 0.000 0.595 105 D N 1.163 121.571 120.400 0.013 0.000 2.190 105 D HA -0.178 4.462 4.640 0.000 0.000 0.200 105 D C 2.061 178.362 176.300 0.002 0.000 0.992 105 D CA 1.580 55.585 54.000 0.008 0.000 0.854 105 D CB -0.015 40.788 40.800 0.004 0.000 0.936 105 D HN 0.536 nan 8.370 nan 0.000 0.462 106 A N 1.262 124.084 122.820 0.002 0.000 1.898 106 A HA -0.167 4.153 4.320 0.000 0.000 0.216 106 A C 1.913 179.495 177.584 -0.003 0.000 1.181 106 A CA 1.418 53.454 52.037 -0.002 0.000 0.620 106 A CB -0.149 18.851 19.000 -0.000 0.000 0.819 106 A HN 0.069 nan 8.150 nan 0.000 0.442 107 D N -0.132 120.271 120.400 0.005 0.000 2.091 107 D HA -0.082 4.558 4.640 0.000 0.000 0.199 107 D C 2.122 178.423 176.300 0.002 0.000 0.980 107 D CA 1.508 55.513 54.000 0.007 0.000 0.831 107 D CB -0.507 40.305 40.800 0.021 0.000 0.987 107 D HN 0.185 nan 8.370 nan 0.000 0.460 108 V N 1.738 121.657 119.914 0.009 0.000 2.380 108 V HA -0.259 3.861 4.120 0.000 0.000 0.251 108 V C 2.484 178.560 176.094 -0.030 0.000 1.063 108 V CA 1.887 64.186 62.300 -0.003 0.000 1.055 108 V CB -0.551 31.280 31.823 0.012 0.000 0.657 108 V HN 0.262 nan 8.190 nan 0.000 0.455 109 E N 0.110 120.296 120.200 -0.024 0.000 2.031 109 E HA -0.260 4.090 4.350 0.000 0.000 0.193 109 E C 1.933 178.506 176.600 -0.045 0.000 0.994 109 E CA 1.635 58.014 56.400 -0.035 0.000 0.800 109 E CB -0.165 29.520 29.700 -0.025 0.000 0.752 109 E HN 0.619 nan 8.360 nan 0.000 0.447 110 D N 0.699 121.079 120.400 -0.034 0.000 2.123 110 D HA -0.180 4.460 4.640 0.000 0.000 0.196 110 D C 2.190 178.458 176.300 -0.052 0.000 0.992 110 D CA 1.271 55.248 54.000 -0.038 0.000 0.833 110 D CB -0.223 40.562 40.800 -0.024 0.000 0.954 110 D HN 0.351 nan 8.370 nan 0.000 0.455 111 I N 1.489 122.028 120.570 -0.051 0.000 2.163 111 I HA -0.269 3.901 4.170 0.000 0.000 0.243 111 I C 2.650 178.699 176.117 -0.114 0.000 1.085 111 I CA 1.113 62.371 61.300 -0.069 0.000 1.347 111 I CB -0.333 37.630 38.000 -0.062 0.000 1.044 111 I HN -0.083 nan 8.210 nan 0.000 0.408 112 A N 0.439 123.186 122.820 -0.121 0.000 1.933 112 A HA -0.230 4.090 4.320 0.000 0.000 0.218 112 A C 1.973 179.465 177.584 -0.154 0.000 1.175 112 A CA 1.985 53.928 52.037 -0.156 0.000 0.628 112 A CB -0.551 18.371 19.000 -0.130 0.000 0.814 112 A HN 0.401 nan 8.150 nan 0.000 0.444 113 D N -0.116 120.215 120.400 -0.115 0.000 2.097 113 D HA -0.106 4.534 4.640 0.000 0.000 0.197 113 D C 1.787 178.016 176.300 -0.118 0.000 0.984 113 D CA 1.310 55.246 54.000 -0.106 0.000 0.826 113 D CB -0.315 40.441 40.800 -0.075 0.000 0.973 113 D HN 0.467 nan 8.370 nan 0.000 0.460 114 K N 0.637 120.973 120.400 -0.106 0.000 2.281 114 K HA -0.072 4.248 4.320 0.000 0.000 0.203 114 K C 2.121 178.629 176.600 -0.154 0.000 1.046 114 K CA 0.407 56.632 56.287 -0.103 0.000 0.938 114 K CB 0.182 32.638 32.500 -0.072 0.000 0.737 114 K HN 0.018 nan 8.250 nan 0.000 0.458 115 V N 1.356 121.147 119.914 -0.205 0.000 2.331 115 V HA -0.153 3.967 4.120 0.000 0.000 0.242 115 V C 2.131 177.996 176.094 -0.382 0.000 1.034 115 V CA 1.399 63.501 62.300 -0.329 0.000 1.027 115 V CB -0.271 31.333 31.823 -0.366 0.000 0.667 115 V HN 0.228 nan 8.190 nan 0.000 0.457 116 E N 0.430 120.451 120.200 -0.300 0.000 2.114 116 E HA -0.286 4.064 4.350 0.000 0.000 0.199 116 E C 2.148 178.618 176.600 -0.217 0.000 1.008 116 E CA 1.773 58.020 56.400 -0.256 0.000 0.810 116 E CB -0.199 29.392 29.700 -0.181 0.000 0.739 116 E HN 0.708 nan 8.360 nan 0.000 0.456 117 E N 0.325 120.416 120.200 -0.181 0.000 2.047 117 E HA -0.160 4.190 4.350 0.000 0.000 0.191 117 E C 1.984 178.488 176.600 -0.160 0.000 0.987 117 E CA 0.482 56.799 56.400 -0.139 0.000 0.799 117 E CB -0.152 29.484 29.700 -0.107 0.000 0.752 117 E HN 0.038 nan 8.360 nan 0.000 0.449 118 L N 0.949 122.044 121.223 -0.213 0.000 2.633 118 L HA -0.048 4.292 4.340 0.000 0.000 0.235 118 L C 0.857 177.536 176.870 -0.320 0.000 1.163 118 L CA 0.869 55.570 54.840 -0.231 0.000 0.859 118 L CB -0.829 41.076 42.059 -0.258 0.000 0.973 118 L HN 0.141 nan 8.230 nan 0.000 0.451 119 R N 0.000 120.303 120.500 -0.328 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.924 56.100 -0.293 0.000 0.921 119 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535