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 2nyx_1_C DATA FIRST_RESID 7 DATA SEQUENCE PATAEESVDV ITDALLTASR LLVAISAHSI AQVDENITIP QFRTLVILSN DATA SEQUENCE HGPINLATLA TLLGVQPSAT GRXVDRLVGA ELIDRLPHPT SRRELLAALT DATA SEQUENCE KRGRDVVRQV TEHRRTEIAR IVEQXAPAER HGLVRALTAF TEAGGE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.306 177.300 0.010 0.000 1.155 7 P CA 0.000 63.105 63.100 0.008 0.000 0.800 7 P CB 0.000 31.704 31.700 0.006 0.000 0.726 8 A N 0.240 123.066 122.820 0.011 0.000 2.301 8 A HA 0.629 4.949 4.320 -0.000 0.000 0.312 8 A C 0.910 178.500 177.584 0.010 0.000 1.182 8 A CA 0.432 52.475 52.037 0.009 0.000 0.826 8 A CB 0.704 19.708 19.000 0.008 0.000 1.134 8 A HN 0.707 nan 8.150 nan 0.000 0.501 9 T N -0.971 113.588 114.554 0.009 0.000 3.038 9 T HA 0.596 4.946 4.350 -0.000 0.000 0.244 9 T C 0.697 175.401 174.700 0.006 0.000 1.016 9 T CA 0.847 62.951 62.100 0.007 0.000 1.098 9 T CB -0.017 68.855 68.868 0.006 0.000 0.954 9 T HN 1.817 nan 8.240 nan 0.000 0.469 10 A N 0.481 123.305 122.820 0.007 0.000 2.506 10 A HA 0.625 4.945 4.320 -0.000 0.000 0.305 10 A C -1.506 176.083 177.584 0.008 0.000 1.166 10 A CA -0.958 51.084 52.037 0.008 0.000 0.638 10 A CB 0.323 19.330 19.000 0.010 0.000 1.336 10 A HN 0.259 nan 8.150 nan 0.000 0.493 11 E N 0.612 120.818 120.200 0.009 0.000 2.408 11 E HA 0.309 4.659 4.350 -0.000 0.000 0.259 11 E C -0.628 175.979 176.600 0.011 0.000 1.110 11 E CA -0.009 56.398 56.400 0.011 0.000 0.929 11 E CB 0.472 30.180 29.700 0.012 0.000 0.971 11 E HN 0.498 nan 8.360 nan 0.000 0.438 12 E N 0.844 121.052 120.200 0.013 0.000 2.283 12 E HA 0.124 4.474 4.350 -0.000 0.000 0.278 12 E C -0.453 176.156 176.600 0.014 0.000 1.027 12 E CA -0.524 55.884 56.400 0.013 0.000 0.843 12 E CB 1.190 30.898 29.700 0.013 0.000 1.062 12 E HN 0.435 nan 8.360 nan 0.000 0.401 13 S N 1.044 116.751 115.700 0.012 0.000 2.600 13 S HA 0.028 4.498 4.470 -0.000 0.000 0.265 13 S C 1.307 175.918 174.600 0.018 0.000 1.325 13 S CA -0.859 57.349 58.200 0.014 0.000 1.002 13 S CB 1.067 64.273 63.200 0.011 0.000 0.921 13 S HN 0.329 nan 8.310 nan 0.000 0.554 14 V N 1.010 120.936 119.914 0.020 0.000 2.407 14 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 14 V C 2.185 178.293 176.094 0.023 0.000 1.055 14 V CA 2.137 64.454 62.300 0.027 0.000 1.049 14 V CB -0.943 30.897 31.823 0.027 0.000 0.662 14 V HN 0.838 nan 8.190 nan 0.000 0.455 15 D N -0.360 120.050 120.400 0.016 0.000 2.123 15 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 15 D C 2.178 178.481 176.300 0.005 0.000 0.976 15 D CA 1.157 55.163 54.000 0.011 0.000 0.831 15 D CB -0.049 40.757 40.800 0.009 0.000 0.974 15 D HN 0.324 nan 8.370 nan 0.000 0.469 16 V N 1.038 120.955 119.914 0.005 0.000 2.453 16 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 16 V C 2.300 178.392 176.094 -0.004 0.000 1.048 16 V CA 0.961 63.261 62.300 0.000 0.000 1.049 16 V CB -0.135 31.689 31.823 0.002 0.000 0.672 16 V HN 0.104 nan 8.190 nan 0.000 0.457 17 I N -0.584 119.987 120.570 0.002 0.000 2.252 17 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 17 I C 2.450 178.555 176.117 -0.019 0.000 1.102 17 I CA 1.817 63.116 61.300 -0.002 0.000 1.385 17 I CB -0.666 37.347 38.000 0.021 0.000 1.064 17 I HN 0.265 nan 8.210 nan 0.000 0.414 18 T N 0.150 114.701 114.554 -0.005 0.000 2.708 18 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 18 T C 1.522 176.201 174.700 -0.035 0.000 1.037 18 T CA 1.600 63.691 62.100 -0.014 0.000 1.146 18 T CB -0.293 68.583 68.868 0.014 0.000 0.865 18 T HN 0.279 nan 8.240 nan 0.000 0.435 19 D N 1.351 121.738 120.400 -0.023 0.000 2.123 19 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 19 D C 2.304 178.581 176.300 -0.038 0.000 0.992 19 D CA 1.338 55.322 54.000 -0.025 0.000 0.833 19 D CB -0.511 40.280 40.800 -0.015 0.000 0.954 19 D HN 0.404 nan 8.370 nan 0.000 0.455 20 A N 0.308 123.103 122.820 -0.042 0.000 1.933 20 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 20 A C 2.372 179.907 177.584 -0.082 0.000 1.175 20 A CA 0.848 52.855 52.037 -0.050 0.000 0.628 20 A CB -0.734 18.242 19.000 -0.041 0.000 0.814 20 A HN 0.214 nan 8.150 nan 0.000 0.444 21 L N -0.735 120.417 121.223 -0.118 0.000 2.093 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 21 L C 2.565 179.337 176.870 -0.162 0.000 1.085 21 L CA 0.777 55.495 54.840 -0.203 0.000 0.755 21 L CB -0.337 41.516 42.059 -0.345 0.000 0.904 21 L HN 0.432 nan 8.230 nan 0.000 0.435 22 L N -0.618 120.543 121.223 -0.104 0.000 1.994 22 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 22 L C 2.568 179.405 176.870 -0.056 0.000 1.071 22 L CA 1.926 56.725 54.840 -0.068 0.000 0.745 22 L CB -0.421 41.613 42.059 -0.040 0.000 0.892 22 L HN 0.321 nan 8.230 nan 0.000 0.431 23 T N -0.180 114.344 114.554 -0.051 0.000 2.746 23 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 23 T C 1.865 176.537 174.700 -0.046 0.000 1.039 23 T CA 1.206 63.281 62.100 -0.041 0.000 1.142 23 T CB -0.311 68.536 68.868 -0.035 0.000 0.866 23 T HN 0.507 nan 8.240 nan 0.000 0.444 24 A N 1.974 124.756 122.820 -0.063 0.000 1.933 24 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 24 A C 2.602 180.149 177.584 -0.060 0.000 1.175 24 A CA 2.170 54.168 52.037 -0.065 0.000 0.628 24 A CB -0.925 18.021 19.000 -0.089 0.000 0.814 24 A HN 0.615 nan 8.150 nan 0.000 0.444 25 S N -0.285 115.372 115.700 -0.072 0.000 2.383 25 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 25 S C 2.019 176.604 174.600 -0.025 0.000 1.026 25 S CA 1.154 59.324 58.200 -0.050 0.000 0.981 25 S CB -0.467 62.700 63.200 -0.055 0.000 0.818 25 S HN 0.607 nan 8.310 nan 0.000 0.472 26 R N 0.159 120.643 120.500 -0.027 0.000 2.092 26 R HA 0.066 4.406 4.340 -0.000 0.000 0.231 26 R C 2.362 178.653 176.300 -0.016 0.000 1.119 26 R CA 1.329 57.419 56.100 -0.018 0.000 0.970 26 R CB -0.630 29.659 30.300 -0.019 0.000 0.864 26 R HN 0.431 nan 8.270 nan 0.000 0.440 27 L N 0.748 121.959 121.223 -0.020 0.000 2.093 27 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 27 L C 1.862 178.726 176.870 -0.010 0.000 1.085 27 L CA 1.516 56.346 54.840 -0.018 0.000 0.755 27 L CB -0.375 41.671 42.059 -0.022 0.000 0.904 27 L HN 0.055 nan 8.230 nan 0.000 0.435 28 L N -1.106 120.112 121.223 -0.008 0.000 2.046 28 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 28 L C 2.575 179.453 176.870 0.014 0.000 1.077 28 L CA 1.372 56.215 54.840 0.006 0.000 0.747 28 L CB -1.175 40.888 42.059 0.006 0.000 0.896 28 L HN 0.103 nan 8.230 nan 0.000 0.432 29 V N -0.474 119.444 119.914 0.008 0.000 2.358 29 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 29 V C 2.705 178.802 176.094 0.006 0.000 1.047 29 V CA 1.352 63.657 62.300 0.008 0.000 1.035 29 V CB -0.946 30.880 31.823 0.005 0.000 0.658 29 V HN 0.489 nan 8.190 nan 0.000 0.452 30 A N 0.142 122.963 122.820 0.002 0.000 1.892 30 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 30 A C 2.170 179.768 177.584 0.024 0.000 1.188 30 A CA 2.302 54.341 52.037 0.004 0.000 0.631 30 A CB -0.616 18.378 19.000 -0.010 0.000 0.822 30 A HN 0.511 nan 8.150 nan 0.000 0.447 31 I N -0.333 120.251 120.570 0.024 0.000 2.163 31 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 31 I C 2.706 178.871 176.117 0.080 0.000 1.085 31 I CA 1.639 62.971 61.300 0.054 0.000 1.347 31 I CB -0.289 37.736 38.000 0.041 0.000 1.044 31 I HN 0.251 nan 8.210 nan 0.000 0.408 32 S N 0.560 116.282 115.700 0.036 0.000 2.383 32 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 32 S C 2.231 176.799 174.600 -0.055 0.000 1.026 32 S CA 1.174 59.370 58.200 -0.005 0.000 0.981 32 S CB -0.321 62.878 63.200 -0.001 0.000 0.818 32 S HN 0.534 nan 8.310 nan 0.000 0.472 33 A N 1.503 124.308 122.820 -0.026 0.000 1.877 33 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 33 A C 1.863 179.414 177.584 -0.055 0.000 1.186 33 A CA 2.169 54.179 52.037 -0.046 0.000 0.620 33 A CB -1.124 17.865 19.000 -0.018 0.000 0.822 33 A HN 0.678 nan 8.150 nan 0.000 0.443 34 H N 0.268 119.278 119.070 -0.099 0.000 2.319 34 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 34 H C 2.155 177.363 175.328 -0.200 0.000 1.092 34 H CA 2.352 58.325 56.048 -0.126 0.000 1.302 34 H CB -0.236 29.470 29.762 -0.092 0.000 1.373 34 H HN 0.376 nan 8.280 nan 0.000 0.497 35 S N 0.194 115.686 115.700 -0.347 0.000 2.345 35 S HA -0.085 4.385 4.470 -0.000 0.000 0.220 35 S C 2.362 176.748 174.600 -0.357 0.000 1.031 35 S CA 1.294 59.250 58.200 -0.408 0.000 0.996 35 S CB -0.293 62.867 63.200 -0.066 0.000 0.882 35 S HN 0.411 nan 8.310 nan 0.000 0.445 36 I N 2.056 122.447 120.570 -0.299 0.000 2.127 36 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 36 I C 2.745 178.705 176.117 -0.261 0.000 1.075 36 I CA 1.319 62.413 61.300 -0.344 0.000 1.334 36 I CB -0.563 37.189 38.000 -0.414 0.000 1.040 36 I HN 0.279 nan 8.210 nan 0.000 0.405 37 A N -0.057 122.624 122.820 -0.232 0.000 1.972 37 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 37 A C 2.249 179.719 177.584 -0.191 0.000 1.169 37 A CA 1.248 53.178 52.037 -0.178 0.000 0.635 37 A CB -0.427 18.491 19.000 -0.137 0.000 0.810 37 A HN 0.445 nan 8.150 nan 0.000 0.446 38 Q N -0.444 119.175 119.800 -0.302 0.000 2.226 38 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 38 Q C 2.124 178.035 176.000 -0.149 0.000 0.975 38 Q CA 1.630 57.255 55.803 -0.297 0.000 0.866 38 Q CB -0.288 28.066 28.738 -0.640 0.000 0.915 38 Q HN 0.573 nan 8.270 nan 0.000 0.440 39 V N -0.123 119.715 119.914 -0.127 0.000 2.521 39 V HA 0.034 4.154 4.120 -0.000 0.000 0.239 39 V C 0.513 176.585 176.094 -0.036 0.000 1.053 39 V CA 0.826 63.105 62.300 -0.036 0.000 1.073 39 V CB 0.292 32.114 31.823 -0.001 0.000 0.746 39 V HN 0.153 nan 8.190 nan 0.000 0.476 40 D N -0.261 120.100 120.400 -0.065 0.000 2.478 40 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 40 D C 0.716 176.978 176.300 -0.064 0.000 1.364 40 D CA -0.217 53.757 54.000 -0.044 0.000 0.987 40 D CB 1.748 42.539 40.800 -0.014 0.000 1.328 40 D HN 0.538 nan 8.370 nan 0.000 0.584 41 E N 2.155 122.324 120.200 -0.051 0.000 2.427 41 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 41 E C 0.200 176.777 176.600 -0.039 0.000 1.028 41 E CA 0.495 56.863 56.400 -0.053 0.000 0.864 41 E CB 0.225 29.899 29.700 -0.043 0.000 0.813 41 E HN 0.170 nan 8.360 nan 0.000 0.514 42 N N 0.710 119.395 118.700 -0.026 0.000 2.348 42 N HA 0.114 4.854 4.740 -0.000 0.000 0.183 42 N C 0.545 176.052 175.510 -0.005 0.000 1.094 42 N CA -0.108 52.934 53.050 -0.013 0.000 0.885 42 N CB 0.713 39.197 38.487 -0.005 0.000 1.065 42 N HN 0.218 nan 8.380 nan 0.000 0.472 43 I N 3.227 123.795 120.570 -0.004 0.000 2.741 43 I HA -0.097 4.073 4.170 -0.000 0.000 0.288 43 I C 0.920 177.052 176.117 0.024 0.000 1.192 43 I CA 0.235 61.550 61.300 0.023 0.000 1.426 43 I CB 0.502 38.531 38.000 0.048 0.000 1.367 43 I HN 0.144 nan 8.210 nan 0.000 0.563 44 T N 4.252 118.833 114.554 0.046 0.000 2.770 44 T HA 0.259 4.609 4.350 -0.000 0.000 0.281 44 T C 1.348 176.097 174.700 0.082 0.000 0.981 44 T CA -0.434 61.693 62.100 0.045 0.000 0.955 44 T CB 1.075 69.966 68.868 0.038 0.000 1.060 44 T HN 0.547 nan 8.240 nan 0.000 0.531 45 I N 1.068 121.680 120.570 0.072 0.000 2.163 45 I HA 0.000 4.170 4.170 -0.000 0.000 0.240 45 I C -0.625 175.558 176.117 0.110 0.000 1.081 45 I CA 0.761 62.121 61.300 0.100 0.000 1.353 45 I CB -1.030 37.012 38.000 0.069 0.000 1.054 45 I HN 0.536 nan 8.210 nan 0.000 0.407 46 P HA -0.144 nan 4.420 nan 0.000 0.220 46 P C 1.414 178.746 177.300 0.055 0.000 1.148 46 P CA 1.254 64.385 63.100 0.051 0.000 0.803 46 P CB -0.010 31.710 31.700 0.033 0.000 0.782 47 Q N -1.733 118.113 119.800 0.075 0.000 2.016 47 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 47 Q C 1.966 178.034 176.000 0.114 0.000 0.978 47 Q CA 1.247 57.099 55.803 0.080 0.000 0.833 47 Q CB -0.670 28.118 28.738 0.084 0.000 0.895 47 Q HN 0.203 nan 8.270 nan 0.000 0.427 48 F N 1.310 121.266 119.950 0.009 0.000 2.234 48 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 48 F C 2.067 177.877 175.800 0.016 0.000 1.087 48 F CA 1.216 59.223 58.000 0.012 0.000 1.340 48 F CB 0.076 39.083 39.000 0.011 0.000 1.031 48 F HN -0.119 nan 8.300 nan 0.000 0.500 49 R N -0.708 119.775 120.500 -0.029 0.000 2.075 49 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 49 R C 2.133 178.356 176.300 -0.129 0.000 1.126 49 R CA 1.807 57.843 56.100 -0.106 0.000 0.963 49 R CB -0.873 29.424 30.300 -0.006 0.000 0.858 49 R HN 0.221 nan 8.270 nan 0.000 0.435 50 T N 1.694 116.204 114.554 -0.073 0.000 2.665 50 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 50 T C 1.705 176.346 174.700 -0.098 0.000 1.035 50 T CA 1.188 63.250 62.100 -0.063 0.000 1.151 50 T CB -0.212 68.640 68.868 -0.027 0.000 0.862 50 T HN 0.005 nan 8.240 nan 0.000 0.438 51 L N 0.699 121.839 121.223 -0.138 0.000 2.042 51 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 51 L C 2.594 179.333 176.870 -0.218 0.000 1.076 51 L CA 1.307 56.051 54.840 -0.159 0.000 0.749 51 L CB -0.974 40.996 42.059 -0.149 0.000 0.893 51 L HN 0.141 nan 8.230 nan 0.000 0.432 52 V N -0.798 118.898 119.914 -0.363 0.000 2.358 52 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 52 V C 2.368 178.392 176.094 -0.117 0.000 1.047 52 V CA 1.555 63.677 62.300 -0.297 0.000 1.035 52 V CB -0.277 31.307 31.823 -0.399 0.000 0.658 52 V HN 0.316 nan 8.190 nan 0.000 0.452 53 I N -0.390 120.132 120.570 -0.081 0.000 2.163 53 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 53 I C 2.333 178.489 176.117 0.066 0.000 1.085 53 I CA 1.684 62.996 61.300 0.019 0.000 1.347 53 I CB -0.305 37.677 38.000 -0.029 0.000 1.044 53 I HN 0.259 nan 8.210 nan 0.000 0.408 54 L N -0.222 121.002 121.223 0.002 0.000 2.042 54 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 54 L C 2.760 179.642 176.870 0.020 0.000 1.076 54 L CA 1.643 56.493 54.840 0.017 0.000 0.749 54 L CB -0.744 41.310 42.059 -0.009 0.000 0.893 54 L HN 0.288 nan 8.230 nan 0.000 0.432 55 S N 0.283 115.974 115.700 -0.016 0.000 2.370 55 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 55 S C 1.788 176.376 174.600 -0.020 0.000 1.033 55 S CA 1.780 59.966 58.200 -0.023 0.000 1.011 55 S CB -0.228 62.944 63.200 -0.047 0.000 0.852 55 S HN 0.445 nan 8.310 nan 0.000 0.457 56 N N -0.069 118.625 118.700 -0.010 0.000 2.416 56 N HA 0.058 4.798 4.740 -0.000 0.000 0.177 56 N C 0.956 176.354 175.510 -0.186 0.000 1.036 56 N CA 0.961 53.968 53.050 -0.071 0.000 0.901 56 N CB -0.248 38.210 38.487 -0.047 0.000 0.976 56 N HN 0.617 nan 8.380 nan 0.000 0.444 57 H N -1.313 117.741 119.070 -0.027 0.000 3.058 57 H HA 0.384 4.940 4.556 0.000 0.000 0.258 57 H C 1.119 176.436 175.328 -0.017 0.000 1.015 57 H CA 0.461 56.497 56.048 -0.020 0.000 1.210 57 H CB 0.834 30.584 29.762 -0.018 0.000 1.481 57 H HN 0.184 nan 8.280 nan 0.000 0.492 58 G N 0.942 109.789 108.800 0.078 0.000 2.693 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 58 G C -2.358 172.568 174.900 0.045 0.000 1.354 58 G CA -0.870 44.254 45.100 0.040 0.000 0.873 58 G HN 0.105 nan 8.290 nan 0.000 0.562 59 P HA 0.442 nan 4.420 nan 0.000 0.263 59 P C 0.107 177.426 177.300 0.031 0.000 1.195 59 P CA 0.501 63.613 63.100 0.019 0.000 0.762 59 P CB 0.136 31.838 31.700 0.003 0.000 0.799 60 I N -0.488 120.099 120.570 0.028 0.000 2.894 60 I HA 0.565 4.735 4.170 -0.000 0.000 0.302 60 I C -0.350 175.780 176.117 0.023 0.000 1.188 60 I CA -1.608 59.708 61.300 0.026 0.000 1.014 60 I CB 2.322 40.318 38.000 -0.006 0.000 1.242 60 I HN 0.113 nan 8.210 nan 0.000 0.430 61 N N 4.246 122.965 118.700 0.031 0.000 2.424 61 N HA 0.281 5.021 4.740 -0.000 0.000 0.257 61 N C 0.469 175.975 175.510 -0.007 0.000 1.250 61 N CA -0.651 52.410 53.050 0.019 0.000 0.946 61 N CB 0.956 39.454 38.487 0.019 0.000 1.175 61 N HN 0.866 nan 8.380 nan 0.000 0.477 62 L N -0.472 120.746 121.223 -0.009 0.000 2.043 62 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 62 L C 2.439 179.295 176.870 -0.024 0.000 1.075 62 L CA 1.938 56.768 54.840 -0.016 0.000 0.752 62 L CB -0.902 41.149 42.059 -0.012 0.000 0.891 62 L HN 0.844 nan 8.230 nan 0.000 0.432 63 A N -0.293 122.513 122.820 -0.024 0.000 1.892 63 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 63 A C 2.334 179.896 177.584 -0.035 0.000 1.188 63 A CA 2.609 54.629 52.037 -0.028 0.000 0.631 63 A CB -1.010 17.974 19.000 -0.028 0.000 0.822 63 A HN 0.436 nan 8.150 nan 0.000 0.447 64 T N 0.036 114.566 114.554 -0.040 0.000 2.674 64 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 64 T C 1.862 176.510 174.700 -0.086 0.000 1.039 64 T CA 1.487 63.551 62.100 -0.061 0.000 1.150 64 T CB -0.476 68.357 68.868 -0.058 0.000 0.864 64 T HN 0.334 nan 8.240 nan 0.000 0.427 65 L N 1.857 123.036 121.223 -0.074 0.000 1.989 65 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 65 L C 2.647 179.479 176.870 -0.064 0.000 1.071 65 L CA 2.123 56.916 54.840 -0.078 0.000 0.749 65 L CB -1.345 40.684 42.059 -0.051 0.000 0.890 65 L HN 0.246 nan 8.230 nan 0.000 0.431 66 A N -1.488 121.305 122.820 -0.045 0.000 1.884 66 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 66 A C 2.320 179.881 177.584 -0.038 0.000 1.197 66 A CA 2.811 54.828 52.037 -0.035 0.000 0.637 66 A CB -1.451 17.533 19.000 -0.027 0.000 0.827 66 A HN 0.552 nan 8.150 nan 0.000 0.450 67 T N -0.012 114.515 114.554 -0.045 0.000 2.684 67 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 67 T C 1.665 176.335 174.700 -0.051 0.000 1.036 67 T CA 1.564 63.638 62.100 -0.044 0.000 1.148 67 T CB -0.336 68.506 68.868 -0.044 0.000 0.863 67 T HN 0.198 nan 8.240 nan 0.000 0.436 68 L N 0.320 121.495 121.223 -0.080 0.000 2.353 68 L HA 0.063 4.403 4.340 -0.000 0.000 0.220 68 L C 1.927 178.765 176.870 -0.055 0.000 1.133 68 L CA 1.159 55.945 54.840 -0.090 0.000 0.798 68 L CB -0.832 41.121 42.059 -0.176 0.000 0.922 68 L HN 0.213 nan 8.230 nan 0.000 0.445 69 L N -0.908 120.288 121.223 -0.045 0.000 2.425 69 L HA 0.384 4.724 4.340 -0.000 0.000 0.215 69 L C 1.292 178.152 176.870 -0.016 0.000 1.065 69 L CA 0.974 55.797 54.840 -0.028 0.000 0.842 69 L CB -0.211 41.831 42.059 -0.028 0.000 1.033 69 L HN 0.302 nan 8.230 nan 0.000 0.474 70 G N -0.294 108.494 108.800 -0.019 0.000 2.289 70 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 70 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 70 G C 0.632 175.528 174.900 -0.008 0.000 1.089 70 G CA 0.573 45.666 45.100 -0.012 0.000 0.939 70 G HN 0.439 nan 8.290 nan 0.000 0.499 71 V N -1.053 118.856 119.914 -0.010 0.000 2.484 71 V HA 0.635 4.755 4.120 -0.000 0.000 0.236 71 V C 0.647 176.738 176.094 -0.005 0.000 1.062 71 V CA 2.668 64.965 62.300 -0.005 0.000 1.081 71 V CB 0.588 32.409 31.823 -0.004 0.000 0.751 71 V HN 1.567 nan 8.190 nan 0.000 0.484 72 Q N -0.288 119.508 119.800 -0.007 0.000 2.889 72 Q HA 0.229 4.569 4.340 -0.000 0.000 0.262 72 Q C -3.035 172.959 176.000 -0.010 0.000 0.966 72 Q CA -0.323 55.474 55.803 -0.010 0.000 0.858 72 Q CB 0.221 28.951 28.738 -0.014 0.000 1.845 72 Q HN 0.372 nan 8.270 nan 0.000 0.464 73 P HA 0.288 nan 4.420 nan 0.000 0.275 73 P C 0.682 177.976 177.300 -0.009 0.000 1.310 73 P CA 0.172 63.265 63.100 -0.012 0.000 0.904 73 P CB 0.737 32.428 31.700 -0.015 0.000 1.381 74 S N 1.144 116.840 115.700 -0.007 0.000 2.345 74 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 74 S C 2.083 176.681 174.600 -0.004 0.000 1.031 74 S CA 1.445 59.641 58.200 -0.005 0.000 0.996 74 S CB -0.896 62.301 63.200 -0.004 0.000 0.882 74 S HN 0.269 nan 8.310 nan 0.000 0.445 75 A N 1.261 124.079 122.820 -0.003 0.000 2.015 75 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 75 A C 2.213 179.797 177.584 -0.001 0.000 1.163 75 A CA 1.775 53.812 52.037 -0.001 0.000 0.646 75 A CB -1.098 17.902 19.000 0.000 0.000 0.806 75 A HN 0.512 nan 8.150 nan 0.000 0.448 76 T N -0.277 114.275 114.554 -0.004 0.000 2.821 76 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 76 T C 1.991 176.689 174.700 -0.003 0.000 1.046 76 T CA 1.256 63.353 62.100 -0.005 0.000 1.139 76 T CB -0.587 68.275 68.868 -0.010 0.000 0.871 76 T HN 0.542 nan 8.240 nan 0.000 0.454 77 G N 1.828 110.626 108.800 -0.004 0.000 2.418 77 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 77 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 77 G C 0.986 175.886 174.900 0.001 0.000 1.158 77 G CA 0.342 45.440 45.100 -0.002 0.000 0.771 77 G HN 0.435 nan 8.290 nan 0.000 0.545 81 D N 0.896 121.299 120.400 0.006 0.000 2.144 81 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 81 D C 2.094 178.399 176.300 0.008 0.000 0.984 81 D CA 1.941 55.944 54.000 0.006 0.000 0.834 81 D CB 0.127 40.930 40.800 0.005 0.000 0.955 81 D HN 0.407 nan 8.370 nan 0.000 0.465 82 R N -0.411 120.095 120.500 0.010 0.000 2.083 82 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 82 R C 2.448 178.757 176.300 0.014 0.000 1.137 82 R CA 1.124 57.231 56.100 0.012 0.000 0.951 82 R CB -0.337 29.971 30.300 0.013 0.000 0.851 82 R HN 0.293 nan 8.270 nan 0.000 0.434 83 L N 0.078 121.311 121.223 0.016 0.000 2.217 83 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 83 L C 2.290 179.169 176.870 0.016 0.000 1.107 83 L CA 0.577 55.429 54.840 0.019 0.000 0.783 83 L CB -0.316 41.755 42.059 0.020 0.000 0.919 83 L HN 0.038 nan 8.230 nan 0.000 0.442 84 V N 0.408 120.329 119.914 0.012 0.000 2.295 84 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 84 V C 2.658 178.759 176.094 0.010 0.000 1.049 84 V CA 2.122 64.428 62.300 0.010 0.000 1.024 84 V CB -1.258 30.570 31.823 0.008 0.000 0.648 84 V HN 0.561 nan 8.190 nan 0.000 0.447 85 G N -0.369 108.437 108.800 0.010 0.000 2.442 85 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 85 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 85 G C 1.630 176.536 174.900 0.011 0.000 1.141 85 G CA 0.920 46.025 45.100 0.009 0.000 0.763 85 G HN 0.638 nan 8.290 nan 0.000 0.554 86 A N -0.173 122.655 122.820 0.013 0.000 2.216 86 A HA 0.231 4.551 4.320 -0.000 0.000 0.214 86 A C 1.128 178.721 177.584 0.016 0.000 1.160 86 A CA 1.384 53.430 52.037 0.016 0.000 0.725 86 A CB -0.325 18.688 19.000 0.020 0.000 0.784 86 A HN 0.520 nan 8.150 nan 0.000 0.472 87 E N -2.439 117.769 120.200 0.014 0.000 2.553 87 E HA -0.199 4.151 4.350 -0.000 0.000 0.264 87 E C 0.389 176.999 176.600 0.016 0.000 1.068 87 E CA 0.674 57.082 56.400 0.014 0.000 0.774 87 E CB -1.939 27.768 29.700 0.012 0.000 1.349 87 E HN 0.682 nan 8.360 nan 0.000 0.404 88 L N -0.587 120.648 121.223 0.019 0.000 2.470 88 L HA 0.347 4.687 4.340 -0.000 0.000 0.219 88 L C 0.936 177.816 176.870 0.017 0.000 1.071 88 L CA 0.401 55.255 54.840 0.023 0.000 0.850 88 L CB 0.444 42.523 42.059 0.032 0.000 1.040 88 L HN 0.093 nan 8.230 nan 0.000 0.475 89 I N -0.707 119.871 120.570 0.013 0.000 2.608 89 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 89 I C -1.226 174.896 176.117 0.009 0.000 1.049 89 I CA -0.567 60.739 61.300 0.009 0.000 1.063 89 I CB 2.496 40.500 38.000 0.008 0.000 1.248 89 I HN -0.154 nan 8.210 nan 0.000 0.424 90 D N 4.227 124.631 120.400 0.007 0.000 2.252 90 D HA 0.457 5.097 4.640 -0.000 0.000 0.245 90 D C -0.666 175.638 176.300 0.008 0.000 1.009 90 D CA -0.459 53.546 54.000 0.007 0.000 0.870 90 D CB 1.554 42.357 40.800 0.006 0.000 1.251 90 D HN 0.258 nan 8.370 nan 0.000 0.460 91 R N 1.729 122.235 120.500 0.009 0.000 2.346 91 R HA 0.609 4.949 4.340 -0.000 0.000 0.311 91 R C -0.690 175.617 176.300 0.012 0.000 0.983 91 R CA -0.655 55.452 56.100 0.011 0.000 0.880 91 R CB 1.037 31.344 30.300 0.011 0.000 1.100 91 R HN 0.325 nan 8.270 nan 0.000 0.453 92 L N 4.112 125.345 121.223 0.016 0.000 2.354 92 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 92 L C -2.158 174.729 176.870 0.028 0.000 1.005 92 L CA -2.575 52.274 54.840 0.015 0.000 0.819 92 L CB 2.142 44.205 42.059 0.007 0.000 1.311 92 L HN 0.380 nan 8.230 nan 0.000 0.423 93 P HA -0.017 nan 4.420 nan 0.000 0.272 93 P C -0.872 176.467 177.300 0.064 0.000 1.223 93 P CA -0.056 63.072 63.100 0.048 0.000 0.784 93 P CB 0.534 32.253 31.700 0.033 0.000 0.923 94 H N 3.301 122.371 119.070 -0.001 0.000 2.764 94 H HA 0.049 4.605 4.556 -0.000 0.000 0.341 94 H C -1.232 174.096 175.328 -0.000 0.000 1.072 94 H CA -0.951 55.097 56.048 -0.001 0.000 1.444 94 H CB 0.469 30.230 29.762 -0.002 0.000 1.458 94 H HN 0.247 nan 8.280 nan 0.000 0.572 95 P HA -0.322 nan 4.420 nan 0.000 0.217 95 P C 0.435 177.725 177.300 -0.018 0.000 0.937 95 P CA 3.152 66.162 63.100 -0.150 0.000 1.028 95 P CB 0.156 31.706 31.700 -0.250 0.000 0.735 96 T N -4.874 109.705 114.554 0.041 0.000 14.233 96 T HA -0.195 4.155 4.350 -0.000 0.000 0.419 96 T C 0.247 175.060 174.700 0.189 0.000 1.441 96 T CA 0.571 62.753 62.100 0.137 0.000 2.330 96 T CB -1.924 67.053 68.868 0.182 0.000 2.754 96 T HN 0.398 nan 8.240 nan 0.000 0.192 97 S N 2.057 117.964 115.700 0.345 0.000 2.564 97 S HA 0.343 4.813 4.470 -0.000 0.000 0.278 97 S C 1.298 175.946 174.600 0.079 0.000 1.333 97 S CA 0.387 58.644 58.200 0.094 0.000 1.048 97 S CB 0.586 63.692 63.200 -0.157 0.000 0.900 97 S HN 0.717 nan 8.310 nan 0.000 0.505 98 R N 3.020 123.538 120.500 0.030 0.000 2.290 98 R HA 0.222 4.562 4.340 -0.000 0.000 0.197 98 R C 1.051 177.358 176.300 0.012 0.000 0.913 98 R CA 0.133 56.248 56.100 0.026 0.000 1.040 98 R CB -0.164 30.146 30.300 0.016 0.000 0.992 98 R HN 0.686 nan 8.270 nan 0.000 0.500 99 R N 0.595 121.091 120.500 -0.006 0.000 2.688 99 R HA 0.340 4.680 4.340 -0.000 0.000 0.396 99 R C -1.048 175.234 176.300 -0.030 0.000 1.081 99 R CA -0.439 55.653 56.100 -0.014 0.000 1.093 99 R CB 0.516 30.805 30.300 -0.018 0.000 1.338 99 R HN 0.139 nan 8.270 nan 0.000 0.613 100 E N 1.144 121.330 120.200 -0.023 0.000 2.390 100 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 100 E C -1.792 174.822 176.600 0.024 0.000 0.939 100 E CA -0.974 55.403 56.400 -0.037 0.000 0.769 100 E CB 1.848 31.460 29.700 -0.148 0.000 1.251 100 E HN 0.105 nan 8.360 nan 0.000 0.450 101 L N 2.603 123.842 121.223 0.028 0.000 2.388 101 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 101 L C -1.084 175.821 176.870 0.059 0.000 0.998 101 L CA -0.567 54.303 54.840 0.049 0.000 0.817 101 L CB 1.897 43.972 42.059 0.026 0.000 1.338 101 L HN 0.539 nan 8.230 nan 0.000 0.414 102 L N 1.969 123.230 121.223 0.063 0.000 2.334 102 L HA 0.855 5.195 4.340 -0.000 0.000 0.276 102 L C -0.066 176.820 176.870 0.027 0.000 1.014 102 L CA -0.871 54.000 54.840 0.052 0.000 0.815 102 L CB 1.800 43.893 42.059 0.056 0.000 1.268 102 L HN 0.694 nan 8.230 nan 0.000 0.428 103 A N 2.236 125.066 122.820 0.018 0.000 2.306 103 A HA 0.888 5.208 4.320 -0.000 0.000 0.314 103 A C -0.354 177.235 177.584 0.009 0.000 1.164 103 A CA -0.261 51.782 52.037 0.010 0.000 0.822 103 A CB 1.152 20.154 19.000 0.003 0.000 1.130 103 A HN 0.826 nan 8.150 nan 0.000 0.496 104 A N 1.996 124.820 122.820 0.006 0.000 2.520 104 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 104 A C -0.647 176.939 177.584 0.004 0.000 1.051 104 A CA -0.607 51.434 52.037 0.005 0.000 0.690 104 A CB 0.683 19.686 19.000 0.004 0.000 1.281 104 A HN 0.834 nan 8.150 nan 0.000 0.402 105 L N 2.321 123.546 121.223 0.002 0.000 2.490 105 L HA 0.250 4.590 4.340 -0.000 0.000 0.274 105 L C 1.495 178.368 176.870 0.005 0.000 1.201 105 L CA -0.051 54.791 54.840 0.003 0.000 0.869 105 L CB 0.527 42.586 42.059 0.001 0.000 1.123 105 L HN 0.970 nan 8.230 nan 0.000 0.484 106 T N -0.778 113.781 114.554 0.008 0.000 2.729 106 T HA 0.090 4.440 4.350 -0.000 0.000 0.298 106 T C 1.047 175.752 174.700 0.009 0.000 1.013 106 T CA -0.612 61.493 62.100 0.008 0.000 0.957 106 T CB 0.931 69.805 68.868 0.010 0.000 1.130 106 T HN 0.663 nan 8.240 nan 0.000 0.526 107 K N -0.294 120.112 120.400 0.009 0.000 2.103 107 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 107 K C 2.437 179.045 176.600 0.014 0.000 1.048 107 K CA 0.855 57.148 56.287 0.009 0.000 0.930 107 K CB -0.037 32.467 32.500 0.007 0.000 0.716 107 K HN 0.296 nan 8.250 nan 0.000 0.444 108 R N 0.006 120.515 120.500 0.016 0.000 2.066 108 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 108 R C 2.397 178.716 176.300 0.031 0.000 1.131 108 R CA 1.506 57.620 56.100 0.022 0.000 0.955 108 R CB -1.276 29.037 30.300 0.021 0.000 0.851 108 R HN 0.457 nan 8.270 nan 0.000 0.432 109 G N 1.021 109.838 108.800 0.028 0.000 2.446 109 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 109 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 109 G C 1.623 176.543 174.900 0.033 0.000 1.168 109 G CA 0.662 45.782 45.100 0.033 0.000 0.771 109 G HN 0.290 nan 8.290 nan 0.000 0.551 110 R N 0.164 120.677 120.500 0.022 0.000 2.073 110 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 110 R C 2.307 178.625 176.300 0.030 0.000 1.134 110 R CA 1.504 57.615 56.100 0.019 0.000 0.952 110 R CB -0.361 29.945 30.300 0.010 0.000 0.850 110 R HN 0.243 nan 8.270 nan 0.000 0.433 111 D N 0.164 120.582 120.400 0.029 0.000 2.123 111 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 111 D C 1.995 178.327 176.300 0.052 0.000 0.992 111 D CA 0.893 54.912 54.000 0.031 0.000 0.833 111 D CB -0.319 40.495 40.800 0.023 0.000 0.954 111 D HN -0.043 nan 8.370 nan 0.000 0.455 112 V N 0.652 120.608 119.914 0.070 0.000 2.231 112 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 112 V C 2.656 178.852 176.094 0.170 0.000 1.058 112 V CA 1.503 63.871 62.300 0.113 0.000 1.022 112 V CB -0.623 31.277 31.823 0.129 0.000 0.640 112 V HN 0.072 nan 8.190 nan 0.000 0.445 113 V N 0.912 120.920 119.914 0.157 0.000 2.255 113 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 113 V C 2.674 178.852 176.094 0.140 0.000 1.051 113 V CA 2.430 64.834 62.300 0.173 0.000 1.018 113 V CB -1.027 30.819 31.823 0.038 0.000 0.641 113 V HN 0.600 nan 8.190 nan 0.000 0.445 114 R N 0.574 121.120 120.500 0.077 0.000 2.105 114 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 114 R C 2.062 178.384 176.300 0.037 0.000 1.135 114 R CA 2.127 58.255 56.100 0.047 0.000 0.967 114 R CB -0.501 29.812 30.300 0.021 0.000 0.861 114 R HN 0.618 nan 8.270 nan 0.000 0.442 115 Q N 0.113 119.940 119.800 0.044 0.000 2.172 115 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 115 Q C 2.211 178.255 176.000 0.074 0.000 0.964 115 Q CA 1.431 57.238 55.803 0.006 0.000 0.855 115 Q CB 0.163 28.920 28.738 0.032 0.000 0.918 115 Q HN 0.179 nan 8.270 nan 0.000 0.444 116 V N 0.284 120.285 119.914 0.146 0.000 2.427 116 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 116 V C 2.101 178.287 176.094 0.153 0.000 1.051 116 V CA 1.997 64.393 62.300 0.159 0.000 1.048 116 V CB -0.646 31.253 31.823 0.125 0.000 0.666 116 V HN 0.403 nan 8.190 nan 0.000 0.456 117 T N -1.006 113.627 114.554 0.132 0.000 2.674 117 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 117 T C 0.888 175.626 174.700 0.063 0.000 1.039 117 T CA 0.821 62.980 62.100 0.099 0.000 1.150 117 T CB -0.188 68.727 68.868 0.078 0.000 0.864 117 T HN 0.433 nan 8.240 nan 0.000 0.427 118 E N 0.711 120.915 120.200 0.007 0.000 2.415 118 E HA 0.039 4.389 4.350 -0.000 0.000 0.262 118 E C 0.504 177.080 176.600 -0.040 0.000 1.038 118 E CA 0.315 56.679 56.400 -0.060 0.000 0.921 118 E CB 0.426 30.031 29.700 -0.158 0.000 0.950 118 E HN 0.442 nan 8.360 nan 0.000 0.438 119 H N 0.980 120.077 119.070 0.045 0.000 4.682 119 H HA -0.177 4.379 4.556 0.000 0.000 0.072 119 H C 1.790 177.186 175.328 0.113 0.000 0.622 119 H CA 1.758 57.848 56.048 0.070 0.000 0.920 119 H CB -0.894 28.850 29.762 -0.030 0.000 0.411 119 H HN 0.490 nan 8.280 nan 0.000 0.810 120 R N 1.279 121.914 120.500 0.225 0.000 2.080 120 R HA -0.087 4.253 4.340 -0.000 0.000 0.236 120 R C 2.418 178.783 176.300 0.108 0.000 1.137 120 R CA 1.785 57.975 56.100 0.151 0.000 0.943 120 R CB -0.310 30.060 30.300 0.117 0.000 0.846 120 R HN 0.320 nan 8.270 nan 0.000 0.431 121 R N 0.224 120.775 120.500 0.085 0.000 2.094 121 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 121 R C 2.023 178.356 176.300 0.055 0.000 1.137 121 R CA 2.316 58.449 56.100 0.055 0.000 0.943 121 R CB -0.353 29.969 30.300 0.036 0.000 0.850 121 R HN 0.213 nan 8.270 nan 0.000 0.433 122 T N 0.306 114.904 114.554 0.073 0.000 2.746 122 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 122 T C 1.571 176.309 174.700 0.063 0.000 1.039 122 T CA 1.638 63.780 62.100 0.070 0.000 1.142 122 T CB -0.256 68.671 68.868 0.098 0.000 0.866 122 T HN 0.334 nan 8.240 nan 0.000 0.444 123 E N 1.009 121.259 120.200 0.085 0.000 2.072 123 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 123 E C 1.990 178.597 176.600 0.011 0.000 0.985 123 E CA 0.957 57.371 56.400 0.023 0.000 0.801 123 E CB -0.514 29.200 29.700 0.023 0.000 0.750 123 E HN 0.522 nan 8.360 nan 0.000 0.452 124 I N 0.330 120.918 120.570 0.031 0.000 2.179 124 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 124 I C 2.367 178.491 176.117 0.012 0.000 1.088 124 I CA 1.160 62.472 61.300 0.019 0.000 1.357 124 I CB -0.417 37.599 38.000 0.027 0.000 1.051 124 I HN 0.194 nan 8.210 nan 0.000 0.409 125 A N 0.584 123.414 122.820 0.017 0.000 1.908 125 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 125 A C 2.445 180.033 177.584 0.007 0.000 1.181 125 A CA 1.790 53.835 52.037 0.013 0.000 0.627 125 A CB -0.686 18.324 19.000 0.016 0.000 0.818 125 A HN 0.350 nan 8.150 nan 0.000 0.445 126 R N -0.287 120.215 120.500 0.003 0.000 2.080 126 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 126 R C 2.007 178.302 176.300 -0.010 0.000 1.137 126 R CA 2.055 58.152 56.100 -0.006 0.000 0.943 126 R CB -0.462 29.828 30.300 -0.017 0.000 0.846 126 R HN 0.551 nan 8.270 nan 0.000 0.431 127 I N 0.207 120.769 120.570 -0.013 0.000 2.208 127 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 127 I C 2.355 178.469 176.117 -0.005 0.000 1.097 127 I CA 0.996 62.288 61.300 -0.013 0.000 1.363 127 I CB -0.177 37.813 38.000 -0.016 0.000 1.051 127 I HN 0.061 nan 8.210 nan 0.000 0.413 128 V N 0.500 120.414 119.914 -0.000 0.000 2.427 128 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 128 V C 2.304 178.402 176.094 0.006 0.000 1.051 128 V CA 1.753 64.056 62.300 0.004 0.000 1.048 128 V CB -0.516 31.311 31.823 0.007 0.000 0.666 128 V HN 0.416 nan 8.190 nan 0.000 0.456 129 E N -0.496 119.707 120.200 0.005 0.000 2.209 129 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 129 E C 1.209 177.811 176.600 0.003 0.000 0.993 129 E CA 0.708 57.111 56.400 0.005 0.000 0.819 129 E CB 0.042 29.744 29.700 0.003 0.000 0.745 129 E HN 0.690 nan 8.360 nan 0.000 0.477 133 P HA -0.206 nan 4.420 nan 0.000 0.216 133 P C 1.773 179.104 177.300 0.052 0.000 1.154 133 P CA 2.813 65.934 63.100 0.034 0.000 0.865 133 P CB 0.202 31.914 31.700 0.020 0.000 0.789 134 A N -0.369 122.469 122.820 0.031 0.000 1.933 134 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 134 A C 2.125 179.749 177.584 0.067 0.000 1.175 134 A CA 1.731 53.789 52.037 0.034 0.000 0.628 134 A CB -1.113 17.891 19.000 0.006 0.000 0.814 134 A HN 0.214 nan 8.150 nan 0.000 0.444 135 E N -0.448 119.781 120.200 0.048 0.000 2.072 135 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 135 E C 2.273 178.904 176.600 0.051 0.000 0.985 135 E CA 0.983 57.408 56.400 0.042 0.000 0.801 135 E CB -0.160 29.554 29.700 0.023 0.000 0.750 135 E HN 0.552 nan 8.360 nan 0.000 0.452 136 R N 0.014 120.547 120.500 0.056 0.000 2.105 136 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 136 R C 2.452 178.784 176.300 0.053 0.000 1.135 136 R CA 1.271 57.399 56.100 0.047 0.000 0.967 136 R CB -0.356 29.973 30.300 0.049 0.000 0.861 136 R HN 0.299 nan 8.270 nan 0.000 0.442 137 H N -0.175 118.899 119.070 0.006 0.000 2.363 137 H HA -0.009 4.547 4.556 0.000 0.000 0.301 137 H C 2.096 177.430 175.328 0.009 0.000 1.074 137 H CA 1.668 57.721 56.048 0.008 0.000 1.354 137 H CB -0.023 29.743 29.762 0.007 0.000 1.397 137 H HN 0.311 nan 8.280 nan 0.000 0.516 138 G N 1.220 110.104 108.800 0.140 0.000 2.442 138 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 138 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 138 G C 1.850 176.770 174.900 0.032 0.000 1.141 138 G CA 0.871 46.019 45.100 0.080 0.000 0.763 138 G HN 0.369 nan 8.290 nan 0.000 0.554 139 L N 0.744 121.977 121.223 0.016 0.000 2.005 139 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 139 L C 2.936 179.796 176.870 -0.016 0.000 1.072 139 L CA 1.505 56.344 54.840 -0.002 0.000 0.744 139 L CB -0.622 41.434 42.059 -0.005 0.000 0.895 139 L HN 0.069 nan 8.230 nan 0.000 0.433 140 V N 0.537 120.424 119.914 -0.046 0.000 2.282 140 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 140 V C 2.827 178.893 176.094 -0.046 0.000 1.057 140 V CA 2.366 64.624 62.300 -0.070 0.000 1.032 140 V CB -0.928 30.799 31.823 -0.160 0.000 0.645 140 V HN 0.599 nan 8.190 nan 0.000 0.447 141 R N 0.352 120.827 120.500 -0.042 0.000 2.073 141 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 141 R C 2.308 178.624 176.300 0.027 0.000 1.134 141 R CA 1.885 57.986 56.100 0.001 0.000 0.952 141 R CB -0.519 29.804 30.300 0.038 0.000 0.850 141 R HN 0.463 nan 8.270 nan 0.000 0.433 142 A N 1.128 123.965 122.820 0.028 0.000 1.902 142 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 142 A C 2.242 179.868 177.584 0.071 0.000 1.181 142 A CA 1.260 53.322 52.037 0.042 0.000 0.623 142 A CB -0.458 18.552 19.000 0.017 0.000 0.818 142 A HN 0.385 nan 8.150 nan 0.000 0.443 143 L N -0.284 120.972 121.223 0.054 0.000 2.179 143 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 143 L C 2.974 179.924 176.870 0.134 0.000 1.096 143 L CA 1.620 56.515 54.840 0.092 0.000 0.779 143 L CB -0.703 41.383 42.059 0.045 0.000 0.922 143 L HN 0.668 nan 8.230 nan 0.000 0.443 144 T N -2.685 111.914 114.554 0.076 0.000 2.812 144 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 144 T C 1.985 176.725 174.700 0.067 0.000 1.042 144 T CA 0.834 62.969 62.100 0.058 0.000 1.140 144 T CB -0.310 68.571 68.868 0.023 0.000 0.870 144 T HN 0.254 nan 8.240 nan 0.000 0.445 145 A N 0.987 123.854 122.820 0.078 0.000 1.940 145 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 145 A C 2.056 179.703 177.584 0.105 0.000 1.176 145 A CA 1.552 53.636 52.037 0.077 0.000 0.631 145 A CB -1.125 17.921 19.000 0.077 0.000 0.814 145 A HN 0.567 nan 8.150 nan 0.000 0.446 146 F N 1.193 121.145 119.950 0.003 0.000 2.163 146 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 146 F C 2.388 178.191 175.800 0.005 0.000 1.094 146 F CA 2.112 60.114 58.000 0.004 0.000 1.290 146 F CB -0.611 38.391 39.000 0.005 0.000 1.017 146 F HN 0.187 nan 8.300 nan 0.000 0.483 147 T N 0.641 115.203 114.554 0.015 0.000 2.720 147 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 147 T C 1.718 176.344 174.700 -0.123 0.000 1.037 147 T CA 1.657 63.710 62.100 -0.078 0.000 1.144 147 T CB -0.280 68.609 68.868 0.034 0.000 0.864 147 T HN 0.283 nan 8.240 nan 0.000 0.444 148 E N 1.514 121.672 120.200 -0.070 0.000 2.077 148 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 148 E C 2.577 179.119 176.600 -0.097 0.000 0.989 148 E CA 1.204 57.567 56.400 -0.061 0.000 0.800 148 E CB -0.625 29.060 29.700 -0.026 0.000 0.746 148 E HN 0.545 nan 8.360 nan 0.000 0.452 149 A N 1.136 123.876 122.820 -0.133 0.000 2.019 149 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 149 A C 2.205 179.666 177.584 -0.206 0.000 1.164 149 A CA 1.501 53.449 52.037 -0.149 0.000 0.644 149 A CB -0.687 18.231 19.000 -0.137 0.000 0.805 149 A HN 0.266 nan 8.150 nan 0.000 0.449 150 G N 0.149 108.764 108.800 -0.309 0.000 3.379 150 G HA2 0.398 4.358 3.960 -0.000 0.000 0.253 150 G HA3 0.398 4.358 3.960 -0.000 0.000 0.253 150 G C 0.650 175.459 174.900 -0.153 0.000 1.262 150 G CA 0.259 45.192 45.100 -0.278 0.000 0.959 150 G HN 0.677 nan 8.290 nan 0.000 0.524 151 G N 0.126 108.858 108.800 -0.112 0.000 2.272 151 G HA2 0.406 4.366 3.960 -0.000 0.000 0.247 151 G HA3 0.406 4.366 3.960 -0.000 0.000 0.247 151 G C 0.163 175.031 174.900 -0.053 0.000 1.272 151 G CA 0.572 45.630 45.100 -0.070 0.000 0.921 151 G HN 0.566 nan 8.290 nan 0.000 0.495 152 E N 0.000 120.176 120.200 -0.039 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 152 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440