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 3cc2_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 0.000 177.060 177.300 -0.400 0.000 1.155 1 P CA 0.000 62.783 63.100 -0.527 0.000 0.800 1 P CB 0.000 31.528 31.700 -0.287 0.000 0.726 2 V N -0.454 119.300 119.914 -0.267 0.000 2.719 2 V HA -0.074 4.046 4.120 -0.000 0.000 0.252 2 V C 1.971 178.046 176.094 -0.032 0.000 1.065 2 V CA 1.813 64.061 62.300 -0.087 0.000 1.086 2 V CB -1.237 30.600 31.823 0.024 0.000 0.700 2 V HN 0.456 nan 8.190 nan 0.000 0.467 3 Y N -0.196 120.062 120.300 -0.070 0.000 2.462 3 Y HA 0.665 5.215 4.550 0.000 0.000 0.261 3 Y C 0.675 176.547 175.900 -0.048 0.000 1.146 3 Y CA -0.715 57.367 58.100 -0.029 0.000 1.283 3 Y CB -0.651 37.803 38.460 -0.009 0.000 1.090 3 Y HN 0.033 nan 8.280 nan 0.000 0.526 4 V N 3.095 122.668 119.914 -0.568 0.000 2.364 4 V HA 0.126 4.246 4.120 -0.000 0.000 0.272 4 V C -0.176 175.725 176.094 -0.321 0.000 1.036 4 V CA -0.436 61.405 62.300 -0.766 0.000 0.880 4 V CB 1.180 32.303 31.823 -1.167 0.000 0.991 4 V HN 0.331 nan 8.190 nan 0.000 0.460 5 D N 4.125 124.467 120.400 -0.096 0.000 2.433 5 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 5 D C -0.222 176.203 176.300 0.209 0.000 1.114 5 D CA 0.582 54.635 54.000 0.089 0.000 0.837 5 D CB 0.831 41.781 40.800 0.249 0.000 0.984 5 D HN 0.553 nan 8.370 nan 0.000 0.505 6 F N -0.648 119.381 119.950 0.131 0.000 2.678 6 F HA 0.463 4.990 4.527 -0.000 0.000 0.308 6 F C -1.435 174.427 175.800 0.103 0.000 1.118 6 F CA -1.487 56.575 58.000 0.103 0.000 0.959 6 F CB 1.080 40.143 39.000 0.106 0.000 1.305 6 F HN -0.412 nan 8.300 nan 0.000 0.443 7 D N 1.763 122.322 120.400 0.264 0.000 2.232 7 D HA 0.517 5.157 4.640 -0.000 0.000 0.242 7 D C -1.096 175.358 176.300 0.256 0.000 1.093 7 D CA -0.286 53.811 54.000 0.162 0.000 0.845 7 D CB 1.979 42.821 40.800 0.071 0.000 1.124 7 D HN 0.563 nan 8.370 nan 0.000 0.467 8 V N 6.155 126.217 119.914 0.248 0.000 2.385 8 V HA 0.319 4.439 4.120 -0.000 0.000 0.269 8 V C -1.806 174.366 176.094 0.131 0.000 1.043 8 V CA -1.456 60.980 62.300 0.227 0.000 0.906 8 V CB 0.989 32.968 31.823 0.259 0.000 0.995 8 V HN 0.621 nan 8.190 nan 0.000 0.467 9 P HA 0.128 nan 4.420 nan 0.000 0.269 9 P C 0.803 178.142 177.300 0.065 0.000 1.209 9 P CA 0.072 63.211 63.100 0.066 0.000 0.776 9 P CB 0.810 32.539 31.700 0.049 0.000 0.876 10 A N 3.071 125.923 122.820 0.053 0.000 1.903 10 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 10 A C 1.760 179.376 177.584 0.053 0.000 1.191 10 A CA 2.093 54.162 52.037 0.053 0.000 0.638 10 A CB -1.230 17.793 19.000 0.039 0.000 0.823 10 A HN 0.569 nan 8.150 nan 0.000 0.451 11 D N -0.405 120.021 120.400 0.044 0.000 2.144 11 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 11 D C 1.940 178.268 176.300 0.046 0.000 0.984 11 D CA 1.116 55.140 54.000 0.040 0.000 0.834 11 D CB -0.296 40.522 40.800 0.030 0.000 0.955 11 D HN 0.478 nan 8.370 nan 0.000 0.465 12 L N 0.883 122.136 121.223 0.050 0.000 2.056 12 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 12 L C 2.481 179.396 176.870 0.075 0.000 1.078 12 L CA 1.203 56.073 54.840 0.050 0.000 0.749 12 L CB -0.097 41.989 42.059 0.046 0.000 0.901 12 L HN -0.028 nan 8.230 nan 0.000 0.433 13 E N -0.231 120.024 120.200 0.093 0.000 2.110 13 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 13 E C 1.587 178.261 176.600 0.124 0.000 0.988 13 E CA 1.472 57.947 56.400 0.126 0.000 0.804 13 E CB 0.098 29.873 29.700 0.125 0.000 0.745 13 E HN 0.515 nan 8.360 nan 0.000 0.458 14 D N 0.856 121.310 120.400 0.091 0.000 2.097 14 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 14 D C 1.576 177.926 176.300 0.083 0.000 0.989 14 D CA 1.091 55.138 54.000 0.079 0.000 0.827 14 D CB -0.277 40.557 40.800 0.057 0.000 0.966 14 D HN 0.245 nan 8.370 nan 0.000 0.456 15 D N 0.833 121.279 120.400 0.076 0.000 2.117 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 15 D C 2.069 178.433 176.300 0.108 0.000 0.987 15 D CA 1.162 55.206 54.000 0.072 0.000 0.829 15 D CB -0.280 40.552 40.800 0.052 0.000 0.961 15 D HN 0.118 nan 8.370 nan 0.000 0.460 16 A N 0.882 123.790 122.820 0.146 0.000 1.883 16 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 16 A C 2.445 180.246 177.584 0.362 0.000 1.186 16 A CA 1.049 53.245 52.037 0.265 0.000 0.624 16 A CB -0.861 18.297 19.000 0.264 0.000 0.822 16 A HN 0.206 nan 8.150 nan 0.000 0.444 17 L N -0.832 120.536 121.223 0.242 0.000 2.093 17 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 17 L C 2.594 179.489 176.870 0.042 0.000 1.085 17 L CA 1.528 56.427 54.840 0.098 0.000 0.755 17 L CB -0.618 41.490 42.059 0.082 0.000 0.904 17 L HN 0.485 nan 8.230 nan 0.000 0.435 18 E N 0.240 120.480 120.200 0.067 0.000 2.110 18 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 18 E C 2.307 178.931 176.600 0.041 0.000 0.988 18 E CA 1.146 57.572 56.400 0.044 0.000 0.804 18 E CB -0.155 29.573 29.700 0.047 0.000 0.745 18 E HN 0.502 nan 8.360 nan 0.000 0.458 19 A N 1.103 123.968 122.820 0.077 0.000 1.972 19 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 19 A C 2.131 179.753 177.584 0.064 0.000 1.169 19 A CA 0.879 52.966 52.037 0.085 0.000 0.635 19 A CB -0.389 18.690 19.000 0.132 0.000 0.810 19 A HN 0.209 nan 8.150 nan 0.000 0.446 20 L N 0.184 121.423 121.223 0.025 0.000 2.093 20 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 20 L C 2.140 178.951 176.870 -0.099 0.000 1.085 20 L CA 2.199 56.968 54.840 -0.117 0.000 0.755 20 L CB -0.607 41.176 42.059 -0.461 0.000 0.904 20 L HN 0.514 nan 8.230 nan 0.000 0.435 21 E N -0.655 119.502 120.200 -0.072 0.000 2.051 21 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 21 E C 2.076 178.652 176.600 -0.040 0.000 0.991 21 E CA 1.733 58.095 56.400 -0.064 0.000 0.799 21 E CB -0.335 29.338 29.700 -0.046 0.000 0.748 21 E HN 0.554 nan 8.360 nan 0.000 0.449 22 V N -1.405 118.499 119.914 -0.017 0.000 3.141 22 V HA 0.069 4.189 4.120 -0.000 0.000 0.265 22 V C 2.011 178.102 176.094 -0.005 0.000 1.126 22 V CA 1.251 63.546 62.300 -0.007 0.000 1.141 22 V CB -0.334 31.492 31.823 0.005 0.000 0.743 22 V HN 0.171 nan 8.190 nan 0.000 0.492 23 A N 2.330 125.146 122.820 -0.008 0.000 1.930 23 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 23 A C 2.433 180.009 177.584 -0.014 0.000 1.176 23 A CA 1.307 53.344 52.037 -0.000 0.000 0.632 23 A CB -0.385 18.622 19.000 0.013 0.000 0.819 23 A HN 0.728 nan 8.150 nan 0.000 0.445 24 R N -0.474 120.005 120.500 -0.034 0.000 2.115 24 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 24 R C 0.806 177.088 176.300 -0.029 0.000 1.100 24 R CA 1.487 57.564 56.100 -0.038 0.000 0.980 24 R CB -0.477 29.788 30.300 -0.059 0.000 0.875 24 R HN 0.280 nan 8.270 nan 0.000 0.445 25 D N 0.329 120.712 120.400 -0.027 0.000 2.213 25 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 25 D C 1.223 177.516 176.300 -0.012 0.000 0.961 25 D CA 1.430 55.418 54.000 -0.021 0.000 0.853 25 D CB 0.190 40.977 40.800 -0.021 0.000 0.967 25 D HN 0.276 nan 8.370 nan 0.000 0.496 26 T N -0.223 114.326 114.554 -0.008 0.000 3.115 26 T HA 0.208 4.558 4.350 -0.000 0.000 0.235 26 T C 1.352 176.051 174.700 -0.001 0.000 0.999 26 T CA 0.708 62.806 62.100 -0.003 0.000 1.276 26 T CB -0.391 68.478 68.868 0.001 0.000 0.967 26 T HN 0.111 nan 8.240 nan 0.000 0.420 27 G N 1.031 109.832 108.800 0.002 0.000 2.928 27 G HA2 0.595 4.555 3.960 -0.000 0.000 0.163 27 G HA3 0.595 4.555 3.960 -0.000 0.000 0.163 27 G C -0.552 174.349 174.900 0.002 0.000 1.573 27 G CA 0.106 45.209 45.100 0.005 0.000 1.084 27 G HN 0.705 nan 8.290 nan 0.000 0.569 28 A N -1.473 121.351 122.820 0.007 0.000 2.435 28 A HA 0.732 5.052 4.320 -0.000 0.000 0.304 28 A C -0.784 176.805 177.584 0.008 0.000 1.064 28 A CA -0.193 51.846 52.037 0.004 0.000 0.727 28 A CB 1.842 20.846 19.000 0.006 0.000 1.284 28 A HN 1.874 nan 8.150 nan 0.000 0.415 29 V N -1.193 118.720 119.914 -0.001 0.000 2.971 29 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 29 V C -1.202 174.890 176.094 -0.002 0.000 1.130 29 V CA -1.196 61.103 62.300 -0.001 0.000 0.964 29 V CB 2.014 33.819 31.823 -0.031 0.000 1.029 29 V HN 0.697 nan 8.190 nan 0.000 0.427 30 K N 2.612 123.018 120.400 0.010 0.000 2.206 30 K HA 0.605 4.925 4.320 -0.000 0.000 0.264 30 K C -0.803 175.800 176.600 0.005 0.000 0.967 30 K CA -0.385 55.908 56.287 0.010 0.000 0.844 30 K CB 1.991 34.505 32.500 0.022 0.000 1.099 30 K HN 0.855 nan 8.250 nan 0.000 0.441 31 K N 0.590 120.989 120.400 -0.002 0.000 2.244 31 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 31 K C -0.112 176.492 176.600 0.006 0.000 0.951 31 K CA -0.885 55.398 56.287 -0.005 0.000 0.826 31 K CB 1.753 34.243 32.500 -0.016 0.000 1.108 31 K HN 0.743 nan 8.250 nan 0.000 0.433 32 G N 1.023 109.830 108.800 0.012 0.000 2.784 32 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 32 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 32 G C 0.399 175.313 174.900 0.024 0.000 1.156 32 G CA -0.583 44.528 45.100 0.017 0.000 0.757 32 G HN 0.474 nan 8.290 nan 0.000 0.642 33 T N 1.144 115.715 114.554 0.028 0.000 2.788 33 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 33 T C 2.287 177.020 174.700 0.055 0.000 1.044 33 T CA 1.892 64.016 62.100 0.039 0.000 1.139 33 T CB -0.194 68.703 68.868 0.049 0.000 0.867 33 T HN 0.595 nan 8.240 nan 0.000 0.454 34 N N 1.071 119.795 118.700 0.039 0.000 2.106 34 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 34 N C 1.833 177.363 175.510 0.032 0.000 1.029 34 N CA 1.294 54.364 53.050 0.034 0.000 0.848 34 N CB -0.136 38.361 38.487 0.015 0.000 1.007 34 N HN 0.484 nan 8.380 nan 0.000 0.423 35 E N -1.073 119.142 120.200 0.025 0.000 2.150 35 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 35 E C 1.532 178.148 176.600 0.027 0.000 0.985 35 E CA 1.183 57.596 56.400 0.022 0.000 0.814 35 E CB -0.027 29.683 29.700 0.016 0.000 0.752 35 E HN 0.392 nan 8.360 nan 0.000 0.466 36 T N 0.367 114.939 114.554 0.031 0.000 2.737 36 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 36 T C 2.011 176.727 174.700 0.027 0.000 1.038 36 T CA 1.548 63.666 62.100 0.030 0.000 1.144 36 T CB -0.348 68.535 68.868 0.026 0.000 0.866 36 T HN 0.162 nan 8.240 nan 0.000 0.434 37 T N 2.338 116.919 114.554 0.045 0.000 2.699 37 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 37 T C 1.955 176.685 174.700 0.049 0.000 1.036 37 T CA 1.190 63.333 62.100 0.072 0.000 1.147 37 T CB -0.222 68.749 68.868 0.171 0.000 0.862 37 T HN 0.447 nan 8.240 nan 0.000 0.446 38 K N 0.949 121.372 120.400 0.038 0.000 2.148 38 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 38 K C 2.751 179.365 176.600 0.023 0.000 1.050 38 K CA 1.064 57.367 56.287 0.027 0.000 0.942 38 K CB -0.135 32.377 32.500 0.020 0.000 0.724 38 K HN 0.180 nan 8.250 nan 0.000 0.446 39 S N 1.523 117.238 115.700 0.024 0.000 2.356 39 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 39 S C 1.984 176.597 174.600 0.022 0.000 1.032 39 S CA 1.057 59.271 58.200 0.024 0.000 1.005 39 S CB -0.211 63.006 63.200 0.030 0.000 0.867 39 S HN 0.213 nan 8.310 nan 0.000 0.449 40 I N 1.571 122.153 120.570 0.020 0.000 2.226 40 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 40 I C 2.401 178.529 176.117 0.019 0.000 1.100 40 I CA 1.334 62.644 61.300 0.017 0.000 1.374 40 I CB -0.495 37.507 38.000 0.002 0.000 1.057 40 I HN 0.350 nan 8.210 nan 0.000 0.413 41 E N 0.683 120.896 120.200 0.021 0.000 2.107 41 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 41 E C 2.172 178.782 176.600 0.016 0.000 0.982 41 E CA 0.773 57.185 56.400 0.020 0.000 0.809 41 E CB -0.030 29.684 29.700 0.022 0.000 0.756 41 E HN 0.443 nan 8.360 nan 0.000 0.459 42 R N -0.540 119.970 120.500 0.016 0.000 2.297 42 R HA 0.070 4.410 4.340 -0.000 0.000 0.197 42 R C 1.273 177.582 176.300 0.014 0.000 0.943 42 R CA 0.539 56.647 56.100 0.014 0.000 1.038 42 R CB 0.428 30.736 30.300 0.013 0.000 0.957 42 R HN 0.276 nan 8.270 nan 0.000 0.484 43 G N 0.676 109.485 108.800 0.016 0.000 2.184 43 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 43 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 43 G C 0.826 175.736 174.900 0.017 0.000 0.975 43 G CA 0.698 45.808 45.100 0.016 0.000 0.642 43 G HN 0.458 nan 8.290 nan 0.000 0.536 44 S N -0.502 115.209 115.700 0.018 0.000 2.786 44 S HA 0.654 5.124 4.470 -0.000 0.000 0.223 44 S C 0.952 175.567 174.600 0.025 0.000 0.956 44 S CA 1.019 59.230 58.200 0.019 0.000 0.961 44 S CB 0.311 63.522 63.200 0.017 0.000 0.784 44 S HN 1.838 nan 8.310 nan 0.000 0.519 45 A N 0.522 123.358 122.820 0.027 0.000 2.292 45 A HA 0.667 4.987 4.320 -0.000 0.000 0.319 45 A C 0.561 178.165 177.584 0.032 0.000 1.206 45 A CA -0.698 51.360 52.037 0.035 0.000 0.835 45 A CB 0.936 19.959 19.000 0.037 0.000 1.164 45 A HN 0.406 nan 8.150 nan 0.000 0.505 46 E N 0.578 120.802 120.200 0.039 0.000 2.290 46 E HA 0.258 4.608 4.350 -0.000 0.000 0.199 46 E C -0.783 175.829 176.600 0.020 0.000 0.912 46 E CA 0.316 56.732 56.400 0.028 0.000 0.924 46 E CB 0.555 30.273 29.700 0.030 0.000 0.901 46 E HN 0.507 nan 8.360 nan 0.000 0.487 47 L N 0.742 121.990 121.223 0.042 0.000 2.614 47 L HA 0.296 4.636 4.340 -0.000 0.000 0.264 47 L C -1.445 175.458 176.870 0.056 0.000 0.940 47 L CA -0.985 53.853 54.840 -0.004 0.000 0.903 47 L CB 1.901 43.935 42.059 -0.040 0.000 1.306 47 L HN -0.133 nan 8.230 nan 0.000 0.410 48 V N 1.044 120.962 119.914 0.006 0.000 2.483 48 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 48 V C -0.644 175.456 176.094 0.010 0.000 1.035 48 V CA -0.442 61.918 62.300 0.100 0.000 0.896 48 V CB 1.485 33.348 31.823 0.066 0.000 0.986 48 V HN 0.542 nan 8.190 nan 0.000 0.447 49 F N 2.840 122.815 119.950 0.041 0.000 2.443 49 F HA 0.792 5.319 4.527 -0.000 0.000 0.335 49 F C 0.142 175.979 175.800 0.061 0.000 1.104 49 F CA -0.854 57.181 58.000 0.058 0.000 1.013 49 F CB 2.153 41.189 39.000 0.059 0.000 1.136 49 F HN 0.385 nan 8.300 nan 0.000 0.470 50 V N 2.849 122.925 119.914 0.269 0.000 2.525 50 V HA 0.675 4.795 4.120 -0.000 0.000 0.299 50 V C -0.104 176.226 176.094 0.393 0.000 1.034 50 V CA -1.130 61.337 62.300 0.278 0.000 0.863 50 V CB 1.522 33.509 31.823 0.274 0.000 0.999 50 V HN 0.962 nan 8.190 nan 0.000 0.423 51 A N 3.404 126.391 122.820 0.279 0.000 2.386 51 A HA 0.460 4.780 4.320 -0.000 0.000 0.248 51 A C 0.776 178.521 177.584 0.268 0.000 1.082 51 A CA -0.046 52.134 52.037 0.239 0.000 0.789 51 A CB 0.289 19.382 19.000 0.155 0.000 1.025 51 A HN 0.922 nan 8.150 nan 0.000 0.490 52 E N -0.186 120.104 120.200 0.150 0.000 2.476 52 E HA -0.039 4.311 4.350 -0.000 0.000 0.199 52 E C -0.390 176.223 176.600 0.020 0.000 1.021 52 E CA 0.427 56.838 56.400 0.019 0.000 0.907 52 E CB 0.277 29.902 29.700 -0.124 0.000 0.974 52 E HN 0.825 nan 8.360 nan 0.000 0.489 53 D N 0.572 121.009 120.400 0.062 0.000 2.587 53 D HA 0.027 4.667 4.640 -0.000 0.000 0.233 53 D C 0.122 176.463 176.300 0.069 0.000 1.213 53 D CA -0.292 53.734 54.000 0.044 0.000 0.827 53 D CB -0.055 40.763 40.800 0.029 0.000 1.006 53 D HN -0.206 nan 8.370 nan 0.000 0.490 54 V N 0.988 120.973 119.914 0.118 0.000 2.508 54 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 54 V C 0.267 176.414 176.094 0.087 0.000 1.041 54 V CA 0.017 62.377 62.300 0.101 0.000 1.016 54 V CB 1.011 32.898 31.823 0.105 0.000 0.984 54 V HN 0.253 nan 8.190 nan 0.000 0.478 55 Q N 6.078 125.910 119.800 0.053 0.000 2.269 55 Q HA 0.423 4.763 4.340 -0.000 0.000 0.263 55 Q C -2.537 173.480 176.000 0.028 0.000 0.983 55 Q CA -1.350 54.478 55.803 0.041 0.000 0.777 55 Q CB 2.601 31.357 28.738 0.030 0.000 1.273 55 Q HN 0.714 nan 8.270 nan 0.000 0.440 56 P HA 0.243 nan 4.420 nan 0.000 0.274 56 P C -0.027 177.297 177.300 0.041 0.000 1.237 56 P CA -0.142 62.977 63.100 0.030 0.000 0.793 56 P CB 1.169 32.880 31.700 0.018 0.000 0.977 57 E N 0.207 120.447 120.200 0.067 0.000 2.347 57 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 57 E C 1.431 178.030 176.600 -0.002 0.000 1.008 57 E CA 0.720 57.178 56.400 0.096 0.000 0.852 57 E CB 0.020 29.854 29.700 0.222 0.000 0.783 57 E HN 0.518 nan 8.360 nan 0.000 0.505 58 E N 0.899 121.104 120.200 0.009 0.000 2.171 58 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 58 E C 1.788 178.380 176.600 -0.012 0.000 0.997 58 E CA 0.859 57.257 56.400 -0.004 0.000 0.810 58 E CB -0.133 29.564 29.700 -0.006 0.000 0.738 58 E HN 0.321 nan 8.360 nan 0.000 0.467 59 I N -0.387 120.172 120.570 -0.019 0.000 2.335 59 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 59 I C 1.413 177.546 176.117 0.027 0.000 1.129 59 I CA 0.865 62.165 61.300 -0.001 0.000 1.402 59 I CB 0.055 38.052 38.000 -0.005 0.000 1.069 59 I HN 0.019 nan 8.210 nan 0.000 0.424 60 V N -0.758 119.076 119.914 -0.134 0.000 3.604 60 V HA 0.078 4.198 4.120 -0.000 0.000 0.277 60 V C 1.970 177.786 176.094 -0.464 0.000 1.399 60 V CA 0.109 62.214 62.300 -0.326 0.000 1.034 60 V CB 0.436 31.965 31.823 -0.489 0.000 0.824 60 V HN 0.266 nan 8.190 nan 0.000 0.439 61 M N 1.244 120.659 119.600 -0.307 0.000 2.146 61 M HA -0.264 4.216 4.480 -0.000 0.000 0.256 61 M C 2.274 178.537 176.300 -0.061 0.000 1.075 61 M CA 2.467 57.673 55.300 -0.157 0.000 1.082 61 M CB -0.693 31.912 32.600 0.008 0.000 1.355 61 M HN 0.696 nan 8.290 nan 0.000 0.402 62 H N -0.323 118.662 119.070 -0.142 0.000 2.502 62 H HA 0.014 4.570 4.556 0.000 0.000 0.283 62 H C 1.863 177.107 175.328 -0.140 0.000 1.015 62 H CA 0.712 56.696 56.048 -0.106 0.000 1.298 62 H CB -0.623 29.090 29.762 -0.082 0.000 1.411 62 H HN 0.295 nan 8.280 nan 0.000 0.556 63 I N 2.147 122.252 120.570 -0.775 0.000 2.118 63 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 63 I C -0.357 175.421 176.117 -0.565 0.000 1.070 63 I CA 1.062 61.972 61.300 -0.651 0.000 1.327 63 I CB -2.186 35.469 38.000 -0.576 0.000 1.034 63 I HN 0.250 nan 8.210 nan 0.000 0.405 64 P HA -0.207 nan 4.420 nan 0.000 0.210 64 P C 1.772 178.898 177.300 -0.290 0.000 1.185 64 P CA 1.607 64.262 63.100 -0.741 0.000 0.924 64 P CB -0.099 31.454 31.700 -0.246 0.000 0.786 65 E N -0.839 119.303 120.200 -0.097 0.000 2.118 65 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 65 E C 1.887 178.481 176.600 -0.011 0.000 0.992 65 E CA 0.765 57.164 56.400 -0.001 0.000 0.804 65 E CB -0.510 29.207 29.700 0.027 0.000 0.741 65 E HN -0.023 nan 8.360 nan 0.000 0.458 66 L N 0.730 121.921 121.223 -0.053 0.000 2.046 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 66 L C 2.246 179.102 176.870 -0.023 0.000 1.077 66 L CA 2.157 56.982 54.840 -0.025 0.000 0.747 66 L CB -0.686 41.359 42.059 -0.024 0.000 0.896 66 L HN 0.143 nan 8.230 nan 0.000 0.432 67 A N -0.823 121.955 122.820 -0.071 0.000 1.902 67 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 67 A C 2.007 179.654 177.584 0.104 0.000 1.181 67 A CA 1.840 53.886 52.037 0.016 0.000 0.623 67 A CB -0.839 18.171 19.000 0.017 0.000 0.818 67 A HN 0.538 nan 8.150 nan 0.000 0.443 68 D N 0.236 120.715 120.400 0.131 0.000 2.123 68 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 68 D C 1.575 177.920 176.300 0.076 0.000 0.992 68 D CA 1.580 55.662 54.000 0.138 0.000 0.833 68 D CB -0.418 40.473 40.800 0.152 0.000 0.954 68 D HN 0.867 nan 8.370 nan 0.000 0.455 69 E N 0.042 120.274 120.200 0.054 0.000 2.365 69 E HA 0.016 4.366 4.350 -0.000 0.000 0.188 69 E C 0.715 177.334 176.600 0.032 0.000 1.102 69 E CA 0.204 56.627 56.400 0.038 0.000 0.927 69 E CB 0.229 29.948 29.700 0.032 0.000 1.073 69 E HN -0.023 nan 8.360 nan 0.000 0.467 70 K N -0.509 119.913 120.400 0.037 0.000 2.554 70 K HA 0.131 4.451 4.320 -0.000 0.000 0.211 70 K C 0.971 177.590 176.600 0.030 0.000 1.226 70 K CA 0.427 56.732 56.287 0.030 0.000 1.025 70 K CB 1.363 33.879 32.500 0.027 0.000 1.021 70 K HN 0.305 nan 8.250 nan 0.000 0.600 71 G N 1.627 110.449 108.800 0.036 0.000 2.220 71 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.269 71 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.269 71 G C 0.333 175.250 174.900 0.029 0.000 0.977 71 G CA 0.644 45.760 45.100 0.026 0.000 0.634 71 G HN 0.109 nan 8.290 nan 0.000 0.539 72 V N 2.630 122.572 119.914 0.047 0.000 2.485 72 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 72 V C -1.267 174.879 176.094 0.086 0.000 1.022 72 V CA -0.794 61.538 62.300 0.052 0.000 1.067 72 V CB 0.977 32.832 31.823 0.053 0.000 0.967 72 V HN 0.166 nan 8.190 nan 0.000 0.479 73 P HA 0.414 nan 4.420 nan 0.000 0.275 73 P C -0.899 176.401 177.300 0.000 0.000 1.228 73 P CA -0.131 62.936 63.100 -0.054 0.000 0.786 73 P CB 0.479 32.111 31.700 -0.113 0.000 0.927 74 F N 1.283 121.135 119.950 -0.164 0.000 2.588 74 F HA 0.792 5.319 4.527 0.000 0.000 0.310 74 F C -1.408 174.222 175.800 -0.284 0.000 1.082 74 F CA -1.370 56.486 58.000 -0.241 0.000 0.929 74 F CB 1.310 40.174 39.000 -0.228 0.000 1.254 74 F HN 0.177 nan 8.300 nan 0.000 0.455 75 I N 2.675 123.112 120.570 -0.222 0.000 2.730 75 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 75 I C -1.651 174.370 176.117 -0.160 0.000 1.089 75 I CA -1.032 60.128 61.300 -0.233 0.000 1.041 75 I CB 2.082 39.915 38.000 -0.279 0.000 1.235 75 I HN 0.707 nan 8.210 nan 0.000 0.423 76 F N 5.724 125.760 119.950 0.142 0.000 2.385 76 F HA 0.519 5.046 4.527 -0.000 0.000 0.336 76 F C -0.118 175.754 175.800 0.120 0.000 1.100 76 F CA -0.720 57.343 58.000 0.104 0.000 1.116 76 F CB 1.719 40.702 39.000 -0.029 0.000 1.166 76 F HN 0.020 nan 8.300 nan 0.000 0.511 77 V N 3.622 123.755 119.914 0.365 0.000 2.540 77 V HA 0.173 4.293 4.120 -0.000 0.000 0.302 77 V C 0.527 176.730 176.094 0.182 0.000 1.035 77 V CA -0.788 61.666 62.300 0.257 0.000 0.873 77 V CB 1.593 33.576 31.823 0.266 0.000 0.992 77 V HN 0.724 nan 8.190 nan 0.000 0.428 78 E N 2.191 122.464 120.200 0.121 0.000 2.051 78 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 78 E C 0.398 177.035 176.600 0.061 0.000 0.991 78 E CA 1.185 57.624 56.400 0.065 0.000 0.799 78 E CB 0.177 29.903 29.700 0.043 0.000 0.748 78 E HN 0.713 nan 8.360 nan 0.000 0.449 79 Q N 0.436 120.278 119.800 0.070 0.000 2.312 79 Q HA 0.210 4.550 4.340 -0.000 0.000 0.263 79 Q C 0.784 176.826 176.000 0.071 0.000 0.995 79 Q CA -0.255 55.583 55.803 0.058 0.000 0.853 79 Q CB 2.033 30.794 28.738 0.038 0.000 1.300 79 Q HN 0.101 nan 8.270 nan 0.000 0.448 80 Q N 2.110 121.948 119.800 0.064 0.000 2.084 80 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 80 Q C 0.510 176.542 176.000 0.053 0.000 0.978 80 Q CA 1.711 57.552 55.803 0.064 0.000 0.844 80 Q CB 0.361 29.132 28.738 0.054 0.000 0.898 80 Q HN 0.675 nan 8.270 nan 0.000 0.426 81 D N 0.249 120.674 120.400 0.042 0.000 2.224 81 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 81 D C 1.153 177.485 176.300 0.053 0.000 0.965 81 D CA 0.786 54.809 54.000 0.038 0.000 0.852 81 D CB 0.002 40.812 40.800 0.016 0.000 0.947 81 D HN 0.314 nan 8.370 nan 0.000 0.494 82 D N 0.368 120.798 120.400 0.051 0.000 2.149 82 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 82 D C 2.131 178.475 176.300 0.073 0.000 0.972 82 D CA 0.162 54.201 54.000 0.065 0.000 0.835 82 D CB -0.132 40.701 40.800 0.056 0.000 0.966 82 D HN 0.135 nan 8.370 nan 0.000 0.476 83 L N 0.965 122.221 121.223 0.056 0.000 2.056 83 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 83 L C 2.159 179.022 176.870 -0.011 0.000 1.078 83 L CA 1.797 56.644 54.840 0.011 0.000 0.749 83 L CB -0.940 41.149 42.059 0.050 0.000 0.901 83 L HN 0.043 nan 8.230 nan 0.000 0.433 84 G N -2.201 106.616 108.800 0.029 0.000 2.408 84 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 84 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 84 G C 1.543 176.464 174.900 0.034 0.000 1.150 84 G CA 0.950 46.064 45.100 0.023 0.000 0.776 84 G HN 0.571 nan 8.290 nan 0.000 0.542 85 H N 0.985 120.038 119.070 -0.028 0.000 2.357 85 H HA 0.179 4.735 4.556 0.000 0.000 0.301 85 H C 2.680 177.982 175.328 -0.043 0.000 1.082 85 H CA 1.689 57.721 56.048 -0.027 0.000 1.342 85 H CB -0.182 29.570 29.762 -0.016 0.000 1.389 85 H HN 0.273 nan 8.280 nan 0.000 0.511 86 A N 0.446 123.255 122.820 -0.017 0.000 1.972 86 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 86 A C 2.420 179.908 177.584 -0.159 0.000 1.169 86 A CA 1.454 53.429 52.037 -0.102 0.000 0.635 86 A CB -1.038 17.900 19.000 -0.103 0.000 0.810 86 A HN 0.565 nan 8.150 nan 0.000 0.446 87 A N -1.946 120.786 122.820 -0.146 0.000 2.206 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 87 A C 1.765 179.279 177.584 -0.117 0.000 1.158 87 A CA 1.303 53.257 52.037 -0.137 0.000 0.761 87 A CB -0.788 18.146 19.000 -0.111 0.000 0.801 87 A HN 1.883 nan 8.150 nan 0.000 0.473 88 G N -1.663 107.048 108.800 -0.148 0.000 2.134 88 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.209 88 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.209 88 G C -0.021 174.815 174.900 -0.108 0.000 0.993 88 G CA 0.147 45.155 45.100 -0.154 0.000 0.669 88 G HN 0.387 nan 8.290 nan 0.000 0.519 89 L N -0.309 120.870 121.223 -0.074 0.000 2.375 89 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 89 L C 1.553 178.434 176.870 0.018 0.000 1.058 89 L CA -0.540 54.286 54.840 -0.024 0.000 0.803 89 L CB 1.377 43.432 42.059 -0.008 0.000 1.212 89 L HN 0.223 nan 8.230 nan 0.000 0.451 90 E N 0.347 120.563 120.200 0.027 0.000 2.385 90 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 90 E C -0.058 176.573 176.600 0.052 0.000 1.013 90 E CA 0.190 56.621 56.400 0.052 0.000 0.866 90 E CB 0.623 30.342 29.700 0.031 0.000 0.832 90 E HN 0.414 nan 8.360 nan 0.000 0.500 91 V N -0.443 119.493 119.914 0.037 0.000 3.267 91 V HA 0.503 4.623 4.120 -0.000 0.000 0.317 91 V C 0.857 176.973 176.094 0.036 0.000 1.131 91 V CA -0.568 61.751 62.300 0.031 0.000 1.031 91 V CB 1.442 33.278 31.823 0.020 0.000 1.159 91 V HN 0.200 nan 8.190 nan 0.000 0.454 92 G N -0.028 108.791 108.800 0.031 0.000 2.588 92 G HA2 0.505 4.465 3.960 -0.000 0.000 0.281 92 G HA3 0.505 4.465 3.960 -0.000 0.000 0.281 92 G C -0.503 174.414 174.900 0.029 0.000 1.236 92 G CA -0.103 45.018 45.100 0.034 0.000 0.969 92 G HN 0.793 nan 8.290 nan 0.000 0.504 93 S N -1.643 114.077 115.700 0.033 0.000 2.668 93 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 93 S C 0.833 175.461 174.600 0.046 0.000 1.170 93 S CA 0.309 58.528 58.200 0.030 0.000 0.994 93 S CB 1.312 64.522 63.200 0.017 0.000 1.051 93 S HN 1.212 nan 8.310 nan 0.000 0.484 94 A N 3.581 126.427 122.820 0.043 0.000 1.969 94 A HA 0.621 4.941 4.320 -0.000 0.000 0.218 94 A C 1.037 178.660 177.584 0.065 0.000 1.169 94 A CA 1.201 53.269 52.037 0.052 0.000 0.635 94 A CB -0.356 18.662 19.000 0.030 0.000 0.810 94 A HN 1.579 nan 8.150 nan 0.000 0.445 95 A N -2.260 120.593 122.820 0.055 0.000 2.574 95 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 95 A C -0.579 177.047 177.584 0.069 0.000 1.062 95 A CA 0.084 52.163 52.037 0.071 0.000 0.686 95 A CB 0.744 19.758 19.000 0.023 0.000 1.285 95 A HN 1.604 nan 8.150 nan 0.000 0.403 96 A N -0.001 122.889 122.820 0.117 0.000 2.556 96 A HA 1.017 5.337 4.320 -0.000 0.000 0.294 96 A C -0.485 177.208 177.584 0.182 0.000 1.091 96 A CA -0.092 51.997 52.037 0.088 0.000 0.704 96 A CB 1.573 20.558 19.000 -0.026 0.000 1.300 96 A HN 2.598 nan 8.150 nan 0.000 0.406 97 A N 0.457 123.355 122.820 0.130 0.000 2.408 97 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 97 A C -0.978 176.686 177.584 0.133 0.000 1.040 97 A CA -0.396 51.737 52.037 0.161 0.000 0.707 97 A CB 1.188 20.244 19.000 0.093 0.000 1.235 97 A HN 1.353 nan 8.150 nan 0.000 0.418 98 V N 2.763 122.792 119.914 0.193 0.000 2.352 98 V HA 0.220 4.340 4.120 -0.000 0.000 0.253 98 V C 1.036 177.181 176.094 0.086 0.000 1.083 98 V CA 0.349 62.731 62.300 0.137 0.000 0.993 98 V CB 0.577 32.519 31.823 0.197 0.000 1.111 98 V HN 0.884 nan 8.190 nan 0.000 0.490 99 T N 4.253 118.841 114.554 0.056 0.000 2.992 99 T HA 0.276 4.626 4.350 -0.000 0.000 0.299 99 T C -0.308 174.411 174.700 0.032 0.000 1.027 99 T CA -0.167 61.956 62.100 0.039 0.000 1.001 99 T CB -1.095 67.790 68.868 0.029 0.000 1.005 99 T HN 0.922 nan 8.240 nan 0.000 0.599 100 D N 2.503 122.923 120.400 0.033 0.000 4.693 100 D HA -0.068 4.572 4.640 -0.000 0.000 0.242 100 D C 0.554 176.870 176.300 0.027 0.000 1.084 100 D CA 0.745 54.760 54.000 0.026 0.000 1.227 100 D CB -0.866 39.945 40.800 0.018 0.000 0.779 100 D HN 0.777 nan 8.370 nan 0.000 0.380 101 A N 2.054 124.893 122.820 0.032 0.000 2.550 101 A HA 0.768 5.088 4.320 -0.000 0.000 0.238 101 A C 1.148 178.745 177.584 0.021 0.000 1.783 101 A CA 0.602 52.659 52.037 0.033 0.000 0.940 101 A CB 0.049 19.073 19.000 0.040 0.000 1.597 101 A HN 1.512 nan 8.150 nan 0.000 0.713 102 G N -2.329 106.483 108.800 0.019 0.000 1.834 102 G HA2 0.460 4.420 3.960 -0.000 0.000 0.247 102 G HA3 0.460 4.420 3.960 -0.000 0.000 0.247 102 G C -0.445 174.463 174.900 0.012 0.000 1.691 102 G CA 0.125 45.233 45.100 0.013 0.000 0.922 102 G HN 0.969 nan 8.290 nan 0.000 0.682 103 E N -0.689 119.518 120.200 0.011 0.000 2.586 103 E HA -0.269 4.081 4.350 -0.000 0.000 0.259 103 E C 1.125 177.733 176.600 0.014 0.000 1.107 103 E CA 1.360 57.766 56.400 0.010 0.000 0.754 103 E CB -1.128 28.576 29.700 0.007 0.000 1.335 103 E HN 1.751 nan 8.360 nan 0.000 0.411 104 A N -1.082 121.749 122.820 0.018 0.000 2.726 104 A HA 0.053 4.373 4.320 -0.000 0.000 0.192 104 A C 1.139 178.738 177.584 0.026 0.000 1.412 104 A CA 0.025 52.077 52.037 0.025 0.000 1.073 104 A CB 0.562 19.582 19.000 0.034 0.000 1.331 104 A HN 0.160 nan 8.150 nan 0.000 0.537 105 D N 1.115 121.527 120.400 0.020 0.000 2.221 105 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 105 D C 2.045 178.351 176.300 0.010 0.000 0.982 105 D CA 1.457 55.466 54.000 0.016 0.000 0.857 105 D CB 0.048 40.855 40.800 0.011 0.000 0.934 105 D HN 0.538 nan 8.370 nan 0.000 0.475 106 A N 1.552 124.378 122.820 0.009 0.000 1.855 106 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 106 A C 1.917 179.504 177.584 0.005 0.000 1.191 106 A CA 1.394 53.434 52.037 0.005 0.000 0.613 106 A CB -0.239 18.764 19.000 0.005 0.000 0.829 106 A HN 0.035 nan 8.150 nan 0.000 0.442 107 D N -0.073 120.334 120.400 0.012 0.000 2.097 107 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 107 D C 2.150 178.459 176.300 0.014 0.000 0.989 107 D CA 1.531 55.540 54.000 0.016 0.000 0.827 107 D CB -0.583 40.233 40.800 0.027 0.000 0.966 107 D HN 0.190 nan 8.370 nan 0.000 0.456 108 V N 1.458 121.386 119.914 0.023 0.000 2.287 108 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 108 V C 2.538 178.625 176.094 -0.013 0.000 1.053 108 V CA 1.965 64.276 62.300 0.018 0.000 1.027 108 V CB -0.533 31.312 31.823 0.035 0.000 0.646 108 V HN 0.235 nan 8.190 nan 0.000 0.447 109 E N -0.195 119.998 120.200 -0.011 0.000 2.085 109 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 109 E C 1.882 178.462 176.600 -0.034 0.000 0.994 109 E CA 1.683 58.069 56.400 -0.023 0.000 0.801 109 E CB -0.096 29.595 29.700 -0.015 0.000 0.743 109 E HN 0.643 nan 8.360 nan 0.000 0.453 110 D N 0.349 120.733 120.400 -0.026 0.000 2.097 110 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 110 D C 2.136 178.409 176.300 -0.045 0.000 0.984 110 D CA 1.024 55.006 54.000 -0.031 0.000 0.826 110 D CB -0.210 40.579 40.800 -0.018 0.000 0.973 110 D HN 0.330 nan 8.370 nan 0.000 0.460 111 I N 1.542 122.087 120.570 -0.042 0.000 2.208 111 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 111 I C 2.588 178.641 176.117 -0.106 0.000 1.097 111 I CA 1.063 62.326 61.300 -0.062 0.000 1.363 111 I CB -0.261 37.708 38.000 -0.052 0.000 1.051 111 I HN -0.086 nan 8.210 nan 0.000 0.413 112 A N 0.409 123.166 122.820 -0.106 0.000 1.902 112 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 112 A C 2.012 179.514 177.584 -0.136 0.000 1.181 112 A CA 1.971 53.928 52.037 -0.134 0.000 0.623 112 A CB -0.537 18.401 19.000 -0.103 0.000 0.818 112 A HN 0.364 nan 8.150 nan 0.000 0.443 113 D N -0.311 120.028 120.400 -0.101 0.000 2.144 113 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 113 D C 1.842 178.077 176.300 -0.107 0.000 0.978 113 D CA 1.152 55.096 54.000 -0.095 0.000 0.833 113 D CB -0.211 40.550 40.800 -0.066 0.000 0.961 113 D HN 0.484 nan 8.370 nan 0.000 0.470 114 K N 0.437 120.777 120.400 -0.101 0.000 2.148 114 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 114 K C 2.123 178.635 176.600 -0.147 0.000 1.050 114 K CA 0.427 56.655 56.287 -0.099 0.000 0.942 114 K CB 0.245 32.703 32.500 -0.070 0.000 0.724 114 K HN -0.001 nan 8.250 nan 0.000 0.446 115 V N 1.476 121.271 119.914 -0.198 0.000 2.407 115 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 115 V C 2.099 177.962 176.094 -0.385 0.000 1.041 115 V CA 1.407 63.515 62.300 -0.321 0.000 1.040 115 V CB -0.245 31.361 31.823 -0.361 0.000 0.671 115 V HN 0.240 nan 8.190 nan 0.000 0.455 116 E N 0.404 120.430 120.200 -0.290 0.000 2.118 116 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 116 E C 2.173 178.646 176.600 -0.212 0.000 0.992 116 E CA 1.457 57.706 56.400 -0.251 0.000 0.804 116 E CB -0.094 29.502 29.700 -0.174 0.000 0.741 116 E HN 0.707 nan 8.360 nan 0.000 0.458 117 E N 0.387 120.482 120.200 -0.176 0.000 2.107 117 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 117 E C 1.958 178.467 176.600 -0.152 0.000 0.982 117 E CA 0.328 56.648 56.400 -0.134 0.000 0.809 117 E CB -0.074 29.566 29.700 -0.101 0.000 0.756 117 E HN 0.028 nan 8.360 nan 0.000 0.459 118 L N 0.856 121.958 121.223 -0.202 0.000 2.633 118 L HA -0.027 4.313 4.340 -0.000 0.000 0.235 118 L C 0.829 177.527 176.870 -0.288 0.000 1.163 118 L CA 0.822 55.535 54.840 -0.211 0.000 0.859 118 L CB -0.583 41.337 42.059 -0.231 0.000 0.973 118 L HN 0.102 nan 8.230 nan 0.000 0.451 119 R N 0.000 120.309 120.500 -0.318 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.923 56.100 -0.294 0.000 0.921 119 R CB 0.000 30.217 30.300 -0.139 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535