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 2p19_1_B DATA FIRST_RESID 7 DATA SEQUENCE DPKTRVLEHR LLAASSAIAE KLGVSAGDEV LLIRRLRSTG DIPVAILENY DATA SEQUENCE LPPAFNDVSL DELEKGGLYD ALRSRGVVLK IANQKIGARR AVGEESTLLD DATA SEQUENCE IEDGGPLLTV ERVALDNSGQ VIELGSHCYR PDMYNFETTL VA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.306 176.300 0.009 0.000 2.045 7 D CA 0.000 54.006 54.000 0.009 0.000 0.868 7 D CB 0.000 40.805 40.800 0.008 0.000 0.688 8 P HA 0.297 nan 4.420 nan 0.000 0.276 8 P C -0.545 176.756 177.300 0.001 0.000 1.230 8 P CA -0.228 62.876 63.100 0.007 0.000 0.776 8 P CB 1.053 32.757 31.700 0.007 0.000 0.888 9 K N 1.766 122.164 120.400 -0.002 0.000 2.375 9 K HA 0.600 4.920 4.320 -0.000 0.000 0.249 9 K C -0.632 175.960 176.600 -0.013 0.000 0.942 9 K CA -0.517 55.767 56.287 -0.006 0.000 0.806 9 K CB 2.452 34.949 32.500 -0.004 0.000 1.227 9 K HN 0.337 nan 8.250 nan 0.000 0.430 10 T N 1.745 116.291 114.554 -0.014 0.000 2.928 10 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 10 T C -0.717 173.973 174.700 -0.017 0.000 1.000 10 T CA -0.686 61.402 62.100 -0.019 0.000 0.989 10 T CB 1.773 70.629 68.868 -0.019 0.000 1.005 10 T HN 0.464 nan 8.240 nan 0.000 0.442 11 R N 2.622 123.110 120.500 -0.020 0.000 2.387 11 R HA 0.642 4.982 4.340 -0.000 0.000 0.314 11 R C -1.083 175.207 176.300 -0.015 0.000 0.958 11 R CA -0.547 55.543 56.100 -0.016 0.000 0.846 11 R CB 0.916 31.206 30.300 -0.016 0.000 1.147 11 R HN 0.438 nan 8.270 nan 0.000 0.447 12 V N 7.317 127.226 119.914 -0.009 0.000 2.427 12 V HA 0.061 4.181 4.120 -0.000 0.000 0.268 12 V C 1.285 177.381 176.094 0.003 0.000 1.046 12 V CA 0.003 62.305 62.300 0.003 0.000 0.970 12 V CB 1.175 33.009 31.823 0.017 0.000 1.001 12 V HN 0.859 nan 8.190 nan 0.000 0.476 13 L N 3.232 124.454 121.223 -0.002 0.000 2.209 13 L HA 0.281 4.621 4.340 -0.000 0.000 0.207 13 L C 0.993 177.867 176.870 0.007 0.000 1.094 13 L CA 0.939 55.777 54.840 -0.004 0.000 0.790 13 L CB 0.142 42.191 42.059 -0.017 0.000 0.932 13 L HN 0.671 nan 8.230 nan 0.000 0.447 14 E N -0.896 119.314 120.200 0.016 0.000 2.352 14 E HA 0.207 4.557 4.350 -0.000 0.000 0.280 14 E C -1.405 175.239 176.600 0.074 0.000 0.930 14 E CA -0.581 55.837 56.400 0.030 0.000 0.765 14 E CB 1.683 31.379 29.700 -0.006 0.000 1.219 14 E HN 0.004 nan 8.360 nan 0.000 0.434 15 H N 4.280 123.338 119.070 -0.020 0.000 3.239 15 H HA 0.390 4.946 4.556 0.000 0.000 0.320 15 H C -1.771 173.555 175.328 -0.004 0.000 1.074 15 H CA -0.447 55.593 56.048 -0.014 0.000 1.553 15 H CB 0.939 30.694 29.762 -0.010 0.000 1.752 15 H HN 0.594 nan 8.280 nan 0.000 0.513 16 R N 6.000 126.403 120.500 -0.163 0.000 2.510 16 R HA 0.333 4.673 4.340 -0.000 0.000 0.294 16 R C -1.130 175.121 176.300 -0.082 0.000 1.056 16 R CA -0.640 55.426 56.100 -0.056 0.000 0.918 16 R CB 1.222 31.516 30.300 -0.010 0.000 1.187 16 R HN 0.415 nan 8.270 nan 0.000 0.437 17 L N 6.081 127.280 121.223 -0.041 0.000 2.367 17 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 17 L C -0.518 176.357 176.870 0.009 0.000 1.129 17 L CA -0.430 54.400 54.840 -0.016 0.000 0.839 17 L CB 0.665 42.725 42.059 0.002 0.000 1.133 17 L HN 0.543 nan 8.230 nan 0.000 0.453 18 L N 1.829 123.064 121.223 0.020 0.000 2.469 18 L HA 0.888 5.228 4.340 -0.000 0.000 0.256 18 L C -0.448 176.430 176.870 0.013 0.000 1.006 18 L CA -0.887 53.968 54.840 0.025 0.000 0.832 18 L CB 1.660 43.749 42.059 0.049 0.000 1.421 18 L HN 0.447 nan 8.230 nan 0.000 0.410 19 A N 1.220 124.041 122.820 0.002 0.000 2.454 19 A HA 0.723 5.043 4.320 -0.000 0.000 0.260 19 A C 0.648 178.214 177.584 -0.030 0.000 1.106 19 A CA 0.152 52.181 52.037 -0.013 0.000 0.780 19 A CB -0.248 18.744 19.000 -0.013 0.000 1.044 19 A HN 1.402 nan 8.150 nan 0.000 0.498 20 A N 3.651 126.442 122.820 -0.049 0.000 2.524 20 A HA 0.473 4.793 4.320 -0.000 0.000 0.250 20 A C 1.111 178.644 177.584 -0.084 0.000 1.078 20 A CA 0.349 52.331 52.037 -0.092 0.000 0.761 20 A CB -0.469 18.472 19.000 -0.099 0.000 1.012 20 A HN 1.845 nan 8.150 nan 0.000 0.500 21 S N 2.422 118.060 115.700 -0.104 0.000 2.587 21 S HA 0.098 4.568 4.470 -0.000 0.000 0.260 21 S C 1.441 175.992 174.600 -0.081 0.000 1.353 21 S CA 0.226 58.378 58.200 -0.081 0.000 0.995 21 S CB 0.823 63.975 63.200 -0.080 0.000 0.912 21 S HN 1.119 nan 8.310 nan 0.000 0.568 22 S N 1.265 116.929 115.700 -0.059 0.000 2.374 22 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 22 S C 2.080 176.643 174.600 -0.061 0.000 1.037 22 S CA 1.517 59.686 58.200 -0.052 0.000 1.024 22 S CB -1.277 61.901 63.200 -0.037 0.000 0.861 22 S HN 0.975 nan 8.310 nan 0.000 0.456 23 A N 0.970 123.749 122.820 -0.068 0.000 1.873 23 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 23 A C 2.134 179.654 177.584 -0.107 0.000 1.186 23 A CA 1.492 53.486 52.037 -0.072 0.000 0.616 23 A CB -0.742 18.222 19.000 -0.060 0.000 0.823 23 A HN 0.604 nan 8.150 nan 0.000 0.442 24 I N -0.238 120.230 120.570 -0.170 0.000 2.252 24 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 24 I C 2.937 178.945 176.117 -0.181 0.000 1.102 24 I CA 0.959 62.098 61.300 -0.268 0.000 1.385 24 I CB -0.237 37.461 38.000 -0.503 0.000 1.064 24 I HN 0.344 nan 8.210 nan 0.000 0.414 25 A N 0.233 122.973 122.820 -0.133 0.000 1.908 25 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 25 A C 2.318 179.864 177.584 -0.064 0.000 1.181 25 A CA 2.079 54.063 52.037 -0.088 0.000 0.627 25 A CB -0.686 18.273 19.000 -0.069 0.000 0.818 25 A HN 0.522 nan 8.150 nan 0.000 0.445 26 E N -0.115 120.049 120.200 -0.059 0.000 2.051 26 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 26 E C 1.971 178.550 176.600 -0.034 0.000 0.991 26 E CA 1.608 57.984 56.400 -0.040 0.000 0.799 26 E CB -0.134 29.544 29.700 -0.036 0.000 0.748 26 E HN 0.612 nan 8.360 nan 0.000 0.449 27 K N 0.004 120.378 120.400 -0.044 0.000 2.148 27 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 27 K C 2.108 178.700 176.600 -0.013 0.000 1.050 27 K CA 0.889 57.160 56.287 -0.026 0.000 0.942 27 K CB 0.016 32.497 32.500 -0.032 0.000 0.724 27 K HN 0.206 nan 8.250 nan 0.000 0.446 28 L N -0.314 120.892 121.223 -0.029 0.000 2.478 28 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 28 L C 0.947 177.816 176.870 -0.002 0.000 1.140 28 L CA 0.394 55.231 54.840 -0.006 0.000 0.842 28 L CB -0.169 41.877 42.059 -0.021 0.000 0.953 28 L HN 0.426 nan 8.230 nan 0.000 0.452 29 G N 0.901 109.693 108.800 -0.012 0.000 2.221 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 29 G C 0.162 175.051 174.900 -0.019 0.000 1.041 29 G CA 0.449 45.542 45.100 -0.011 0.000 0.807 29 G HN 0.306 nan 8.290 nan 0.000 0.502 30 V N -4.309 115.587 119.914 -0.029 0.000 3.285 30 V HA 0.973 5.093 4.120 -0.000 0.000 0.302 30 V C 0.592 176.664 176.094 -0.037 0.000 1.247 30 V CA -0.223 62.055 62.300 -0.035 0.000 1.035 30 V CB 1.493 33.290 31.823 -0.043 0.000 1.223 30 V HN 0.547 nan 8.190 nan 0.000 0.475 31 S N 0.730 116.407 115.700 -0.038 0.000 2.525 31 S HA 0.778 5.248 4.470 -0.000 0.000 0.290 31 S C 0.222 174.798 174.600 -0.040 0.000 1.152 31 S CA 0.031 58.210 58.200 -0.035 0.000 1.072 31 S CB 1.266 64.448 63.200 -0.030 0.000 1.027 31 S HN 1.442 nan 8.310 nan 0.000 0.500 32 A N 1.417 124.214 122.820 -0.039 0.000 2.565 32 A HA 0.468 4.788 4.320 -0.000 0.000 0.237 32 A C 1.546 179.109 177.584 -0.036 0.000 1.053 32 A CA 0.506 52.518 52.037 -0.041 0.000 0.755 32 A CB -1.065 17.913 19.000 -0.036 0.000 0.980 32 A HN 1.875 nan 8.150 nan 0.000 0.506 33 G N 1.850 110.628 108.800 -0.037 0.000 2.225 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 33 G C 0.085 174.968 174.900 -0.028 0.000 0.988 33 G CA 0.415 45.498 45.100 -0.029 0.000 0.625 33 G HN 0.887 nan 8.290 nan 0.000 0.527 34 D N 0.945 121.325 120.400 -0.034 0.000 2.449 34 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 34 D C 0.719 177.002 176.300 -0.028 0.000 1.149 34 D CA 0.242 54.222 54.000 -0.033 0.000 0.878 34 D CB 0.570 41.346 40.800 -0.041 0.000 1.198 34 D HN 0.497 nan 8.370 nan 0.000 0.446 35 E N 1.282 121.468 120.200 -0.023 0.000 2.003 35 E HA 0.269 4.619 4.350 -0.000 0.000 0.279 35 E C -0.502 176.092 176.600 -0.010 0.000 1.132 35 E CA -0.586 55.806 56.400 -0.014 0.000 0.888 35 E CB 0.271 29.964 29.700 -0.011 0.000 1.056 35 E HN 0.261 nan 8.360 nan 0.000 0.399 36 V N 2.232 122.149 119.914 0.005 0.000 2.975 36 V HA 0.576 4.696 4.120 -0.000 0.000 0.318 36 V C -0.678 175.445 176.094 0.048 0.000 1.077 36 V CA -1.191 61.129 62.300 0.032 0.000 1.000 36 V CB 1.588 33.436 31.823 0.041 0.000 1.066 36 V HN 0.523 nan 8.190 nan 0.000 0.452 37 L N 3.238 124.494 121.223 0.055 0.000 2.287 37 L HA 0.676 5.016 4.340 -0.000 0.000 0.287 37 L C -0.693 176.174 176.870 -0.005 0.000 1.022 37 L CA -0.528 54.295 54.840 -0.029 0.000 0.814 37 L CB 1.149 43.153 42.059 -0.092 0.000 1.217 37 L HN 0.869 nan 8.230 nan 0.000 0.420 38 L N 7.283 128.462 121.223 -0.073 0.000 2.275 38 L HA 0.653 4.993 4.340 -0.000 0.000 0.288 38 L C -0.628 176.107 176.870 -0.224 0.000 1.046 38 L CA -0.091 54.617 54.840 -0.219 0.000 0.805 38 L CB 0.810 42.763 42.059 -0.177 0.000 1.193 38 L HN 0.614 nan 8.230 nan 0.000 0.426 39 I N 2.440 122.881 120.570 -0.215 0.000 2.569 39 I HA 0.701 4.871 4.170 -0.000 0.000 0.296 39 I C -0.756 175.298 176.117 -0.105 0.000 1.028 39 I CA -0.913 60.313 61.300 -0.123 0.000 1.082 39 I CB 1.985 39.950 38.000 -0.058 0.000 1.264 39 I HN 0.558 nan 8.210 nan 0.000 0.429 40 R N 4.635 125.100 120.500 -0.058 0.000 2.575 40 R HA 0.683 5.023 4.340 -0.000 0.000 0.293 40 R C -1.160 175.121 176.300 -0.031 0.000 0.983 40 R CA -0.916 55.154 56.100 -0.051 0.000 0.887 40 R CB 2.839 33.105 30.300 -0.057 0.000 1.184 40 R HN 0.663 nan 8.270 nan 0.000 0.445 41 R N 1.740 122.214 120.500 -0.043 0.000 2.628 41 R HA 0.353 4.693 4.340 -0.000 0.000 0.288 41 R C -1.231 175.029 176.300 -0.066 0.000 0.980 41 R CA -1.136 54.937 56.100 -0.045 0.000 0.891 41 R CB 2.032 32.302 30.300 -0.050 0.000 1.188 41 R HN 0.252 nan 8.270 nan 0.000 0.450 42 L N 3.332 124.523 121.223 -0.053 0.000 2.261 42 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 42 L C -0.471 176.365 176.870 -0.058 0.000 1.059 42 L CA -0.307 54.498 54.840 -0.059 0.000 0.816 42 L CB 0.508 42.542 42.059 -0.040 0.000 1.191 42 L HN 0.411 nan 8.230 nan 0.000 0.431 43 R N 3.362 123.815 120.500 -0.079 0.000 2.265 43 R HA 0.653 4.993 4.340 -0.000 0.000 0.319 43 R C -0.945 175.331 176.300 -0.039 0.000 1.006 43 R CA -0.022 56.040 56.100 -0.064 0.000 0.880 43 R CB 0.935 31.179 30.300 -0.094 0.000 1.077 43 R HN 0.729 nan 8.270 nan 0.000 0.454 44 S N 1.478 117.166 115.700 -0.019 0.000 2.607 44 S HA 0.477 4.947 4.470 -0.000 0.000 0.303 44 S C -0.934 173.670 174.600 0.008 0.000 1.086 44 S CA -0.682 57.516 58.200 -0.004 0.000 0.995 44 S CB 1.851 65.049 63.200 -0.004 0.000 1.084 44 S HN 0.614 nan 8.310 nan 0.000 0.507 45 T N 1.342 115.907 114.554 0.018 0.000 2.788 45 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 45 T C 0.879 175.588 174.700 0.016 0.000 1.009 45 T CA 0.652 62.765 62.100 0.022 0.000 0.949 45 T CB -0.433 68.457 68.868 0.036 0.000 0.946 45 T HN 1.035 nan 8.240 nan 0.000 0.453 46 G N 5.634 114.440 108.800 0.011 0.000 2.629 46 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.313 46 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.313 46 G C 0.324 175.227 174.900 0.006 0.000 1.217 46 G CA 0.787 45.892 45.100 0.008 0.000 0.994 46 G HN 0.696 nan 8.290 nan 0.000 0.549 47 D N 0.927 121.331 120.400 0.006 0.000 2.402 47 D HA 0.309 4.949 4.640 -0.000 0.000 0.216 47 D C 0.514 176.819 176.300 0.007 0.000 1.128 47 D CA -0.162 53.841 54.000 0.005 0.000 0.833 47 D CB 0.267 41.069 40.800 0.004 0.000 0.971 47 D HN 0.347 nan 8.370 nan 0.000 0.503 48 I N 2.744 123.321 120.570 0.011 0.000 2.297 48 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 48 I C -2.244 173.882 176.117 0.016 0.000 1.033 48 I CA -2.811 58.498 61.300 0.015 0.000 1.253 48 I CB 0.572 38.585 38.000 0.022 0.000 1.396 48 I HN -0.267 nan 8.210 nan 0.000 0.476 49 P HA 0.007 nan 4.420 nan 0.000 0.268 49 P C 0.463 177.773 177.300 0.017 0.000 1.204 49 P CA 0.299 63.401 63.100 0.004 0.000 0.768 49 P CB 2.095 33.794 31.700 -0.002 0.000 0.842 50 V N 1.657 121.578 119.914 0.011 0.000 3.371 50 V HA 0.574 4.693 4.120 -0.000 0.000 0.246 50 V C 0.063 176.160 176.094 0.005 0.000 1.303 50 V CA 1.109 63.435 62.300 0.045 0.000 1.156 50 V CB 0.280 32.152 31.823 0.082 0.000 0.929 50 V HN 0.707 nan 8.190 nan 0.000 0.459 51 A N 0.101 122.864 122.820 -0.094 0.000 2.574 51 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 51 A C -1.439 176.001 177.584 -0.239 0.000 1.062 51 A CA -0.488 51.385 52.037 -0.273 0.000 0.686 51 A CB 1.378 20.076 19.000 -0.503 0.000 1.285 51 A HN 0.269 nan 8.150 nan 0.000 0.403 52 I N 2.019 122.427 120.570 -0.270 0.000 2.330 52 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 52 I C -0.829 175.167 176.117 -0.201 0.000 1.001 52 I CA -0.228 60.962 61.300 -0.185 0.000 1.193 52 I CB 1.282 39.215 38.000 -0.112 0.000 1.345 52 I HN 0.465 nan 8.210 nan 0.000 0.461 53 L N 6.598 127.723 121.223 -0.163 0.000 2.307 53 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 53 L C -0.213 176.693 176.870 0.061 0.000 1.023 53 L CA -0.436 54.350 54.840 -0.091 0.000 0.810 53 L CB 1.622 43.483 42.059 -0.331 0.000 1.231 53 L HN 0.596 nan 8.230 nan 0.000 0.423 54 E N 3.704 124.045 120.200 0.235 0.000 2.272 54 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 54 E C -1.526 175.077 176.600 0.006 0.000 0.877 54 E CA -0.652 55.760 56.400 0.020 0.000 0.755 54 E CB 1.873 31.531 29.700 -0.069 0.000 1.192 54 E HN 0.635 nan 8.360 nan 0.000 0.422 55 N N 2.761 121.402 118.700 -0.098 0.000 2.277 55 N HA 0.251 4.991 4.740 -0.000 0.000 0.286 55 N C -1.698 173.660 175.510 -0.254 0.000 1.140 55 N CA -0.534 52.470 53.050 -0.076 0.000 0.799 55 N CB 1.463 39.977 38.487 0.044 0.000 1.596 55 N HN 0.350 nan 8.380 nan 0.000 0.473 56 Y N 0.872 121.181 120.300 0.015 0.000 2.341 56 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 56 Y C -0.187 175.727 175.900 0.023 0.000 1.014 56 Y CA -0.591 57.513 58.100 0.005 0.000 1.111 56 Y CB 1.159 39.620 38.460 0.001 0.000 1.194 56 Y HN 0.293 nan 8.280 nan 0.000 0.462 57 L N 6.566 127.897 121.223 0.180 0.000 2.329 57 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 57 L C -2.215 174.738 176.870 0.137 0.000 1.014 57 L CA -2.338 52.597 54.840 0.159 0.000 0.814 57 L CB 1.297 43.434 42.059 0.130 0.000 1.257 57 L HN 0.417 nan 8.230 nan 0.000 0.424 58 P HA 0.221 nan 4.420 nan 0.000 0.274 58 P C -2.337 174.935 177.300 -0.047 0.000 1.256 58 P CA -1.453 61.660 63.100 0.022 0.000 0.795 58 P CB 0.259 31.955 31.700 -0.006 0.000 1.038 59 P HA -0.203 nan 4.420 nan 0.000 0.216 59 P C 1.538 178.724 177.300 -0.189 0.000 1.150 59 P CA 2.391 65.430 63.100 -0.102 0.000 0.843 59 P CB -0.584 31.060 31.700 -0.092 0.000 0.787 60 A N -1.555 121.040 122.820 -0.375 0.000 1.986 60 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 60 A C 1.142 178.313 177.584 -0.689 0.000 1.171 60 A CA 1.628 53.266 52.037 -0.664 0.000 0.640 60 A CB -1.383 16.962 19.000 -1.091 0.000 0.811 60 A HN 0.200 nan 8.150 nan 0.000 0.451 61 F N -0.501 119.443 119.950 -0.010 0.000 2.764 61 F HA 0.181 4.708 4.527 -0.000 0.000 0.310 61 F C 1.106 176.900 175.800 -0.010 0.000 1.124 61 F CA -0.608 57.383 58.000 -0.015 0.000 1.252 61 F CB -0.357 38.623 39.000 -0.034 0.000 1.010 61 F HN 0.331 nan 8.300 nan 0.000 0.518 62 N N -0.045 118.701 118.700 0.076 0.000 2.521 62 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 62 N C 0.691 176.239 175.510 0.063 0.000 1.146 62 N CA 0.868 53.949 53.050 0.051 0.000 0.893 62 N CB -0.576 37.918 38.487 0.011 0.000 0.975 62 N HN 0.354 nan 8.380 nan 0.000 0.451 63 D N -0.488 119.965 120.400 0.089 0.000 2.340 63 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 63 D C -0.119 176.254 176.300 0.123 0.000 1.081 63 D CA -0.435 53.624 54.000 0.098 0.000 0.842 63 D CB -0.267 40.575 40.800 0.071 0.000 0.934 63 D HN -0.046 nan 8.370 nan 0.000 0.511 64 V N 2.141 122.136 119.914 0.134 0.000 2.557 64 V HA 0.062 4.182 4.120 -0.000 0.000 0.301 64 V C 1.090 177.318 176.094 0.223 0.000 1.026 64 V CA -0.015 62.363 62.300 0.129 0.000 1.137 64 V CB 0.382 32.258 31.823 0.089 0.000 0.917 64 V HN 0.392 nan 8.190 nan 0.000 0.484 65 S N 4.977 120.745 115.700 0.112 0.000 2.646 65 S HA 0.419 4.889 4.470 -0.000 0.000 0.276 65 S C 0.909 175.457 174.600 -0.087 0.000 1.222 65 S CA -0.596 57.604 58.200 -0.000 0.000 1.014 65 S CB 1.451 64.626 63.200 -0.042 0.000 0.991 65 S HN 0.649 nan 8.310 nan 0.000 0.533 66 L N 0.615 121.619 121.223 -0.365 0.000 2.042 66 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 66 L C 2.169 178.977 176.870 -0.102 0.000 1.076 66 L CA 2.295 56.987 54.840 -0.248 0.000 0.749 66 L CB -0.626 41.226 42.059 -0.345 0.000 0.893 66 L HN 0.961 nan 8.230 nan 0.000 0.432 67 D N -0.243 120.099 120.400 -0.098 0.000 2.104 67 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 67 D C 2.059 178.342 176.300 -0.029 0.000 0.994 67 D CA 1.689 55.657 54.000 -0.053 0.000 0.830 67 D CB 0.019 40.791 40.800 -0.047 0.000 0.959 67 D HN 0.450 nan 8.370 nan 0.000 0.452 68 E N -0.625 119.563 120.200 -0.021 0.000 2.118 68 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 68 E C 2.222 178.823 176.600 0.001 0.000 0.992 68 E CA 0.626 57.024 56.400 -0.004 0.000 0.804 68 E CB -0.061 29.642 29.700 0.006 0.000 0.741 68 E HN 0.388 nan 8.360 nan 0.000 0.458 69 L N 0.494 121.720 121.223 0.005 0.000 2.313 69 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 69 L C 1.897 178.767 176.870 -0.000 0.000 1.119 69 L CA 0.754 55.600 54.840 0.011 0.000 0.809 69 L CB -0.070 42.009 42.059 0.033 0.000 0.933 69 L HN 0.070 nan 8.230 nan 0.000 0.449 70 E N -0.238 119.957 120.200 -0.009 0.000 2.400 70 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 70 E C 1.636 178.231 176.600 -0.009 0.000 1.012 70 E CA 0.310 56.703 56.400 -0.011 0.000 0.875 70 E CB 0.341 30.030 29.700 -0.017 0.000 0.859 70 E HN 0.356 nan 8.360 nan 0.000 0.498 71 K N -0.174 120.222 120.400 -0.007 0.000 2.352 71 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 71 K C 0.558 177.158 176.600 0.000 0.000 1.038 71 K CA 0.287 56.571 56.287 -0.004 0.000 1.023 71 K CB 1.255 33.752 32.500 -0.005 0.000 0.840 71 K HN 0.042 nan 8.250 nan 0.000 0.519 72 G N -0.639 108.162 108.800 0.003 0.000 2.619 72 G HA2 0.436 4.396 3.960 -0.000 0.000 0.305 72 G HA3 0.436 4.396 3.960 -0.000 0.000 0.305 72 G C -0.981 173.927 174.900 0.014 0.000 1.330 72 G CA -0.640 44.466 45.100 0.009 0.000 0.789 72 G HN 0.085 nan 8.290 nan 0.000 0.487 73 G N -1.133 107.683 108.800 0.027 0.000 2.572 73 G HA2 0.488 4.448 3.960 -0.000 0.000 0.261 73 G HA3 0.488 4.448 3.960 -0.000 0.000 0.261 73 G C 1.075 176.002 174.900 0.044 0.000 1.197 73 G CA 0.124 45.252 45.100 0.046 0.000 0.870 73 G HN 0.943 nan 8.290 nan 0.000 0.548 74 L N 0.600 121.858 121.223 0.059 0.000 2.012 74 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 74 L C 2.392 179.221 176.870 -0.068 0.000 1.073 74 L CA 1.812 56.653 54.840 0.001 0.000 0.748 74 L CB -0.884 41.188 42.059 0.021 0.000 0.891 74 L HN 0.609 nan 8.230 nan 0.000 0.431 75 Y N 0.079 120.359 120.300 -0.033 0.000 2.439 75 Y HA -0.161 4.388 4.550 -0.000 0.000 0.292 75 Y C 2.369 178.241 175.900 -0.047 0.000 1.130 75 Y CA 1.266 59.337 58.100 -0.047 0.000 1.254 75 Y CB -0.439 38.002 38.460 -0.031 0.000 1.000 75 Y HN 0.323 nan 8.280 nan 0.000 0.554 76 D N -0.263 120.185 120.400 0.080 0.000 2.097 76 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 76 D C 2.292 178.585 176.300 -0.012 0.000 0.989 76 D CA 1.490 55.509 54.000 0.032 0.000 0.827 76 D CB -0.481 40.336 40.800 0.028 0.000 0.966 76 D HN 0.338 nan 8.370 nan 0.000 0.456 77 A N 0.699 123.499 122.820 -0.033 0.000 1.930 77 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 77 A C 2.422 179.944 177.584 -0.103 0.000 1.175 77 A CA 0.844 52.852 52.037 -0.048 0.000 0.627 77 A CB -0.670 18.308 19.000 -0.037 0.000 0.815 77 A HN 0.187 nan 8.150 nan 0.000 0.443 78 L N -1.393 119.707 121.223 -0.204 0.000 2.109 78 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 78 L C 2.807 179.543 176.870 -0.223 0.000 1.086 78 L CA 1.071 55.701 54.840 -0.350 0.000 0.760 78 L CB -0.487 41.208 42.059 -0.607 0.000 0.910 78 L HN 0.321 nan 8.230 nan 0.000 0.437 79 R N -0.214 120.220 120.500 -0.111 0.000 2.091 79 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 79 R C 2.465 178.749 176.300 -0.027 0.000 1.136 79 R CA 1.601 57.676 56.100 -0.042 0.000 0.959 79 R CB -0.360 29.944 30.300 0.006 0.000 0.856 79 R HN 0.247 nan 8.270 nan 0.000 0.437 80 S N 0.446 116.132 115.700 -0.023 0.000 2.419 80 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 80 S C 1.457 176.062 174.600 0.008 0.000 1.019 80 S CA 1.167 59.365 58.200 -0.004 0.000 0.982 80 S CB -0.095 63.105 63.200 -0.000 0.000 0.789 80 S HN 0.316 nan 8.310 nan 0.000 0.490 81 R N 0.109 120.608 120.500 -0.002 0.000 2.359 81 R HA 0.228 4.568 4.340 -0.000 0.000 0.231 81 R C 1.312 177.653 176.300 0.068 0.000 0.913 81 R CA 0.433 56.565 56.100 0.055 0.000 1.075 81 R CB 0.182 30.546 30.300 0.107 0.000 1.087 81 R HN 0.405 nan 8.270 nan 0.000 0.515 82 G N 0.698 109.511 108.800 0.022 0.000 2.143 82 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 82 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 82 G C -0.157 174.759 174.900 0.027 0.000 0.981 82 G CA 0.170 45.291 45.100 0.034 0.000 0.665 82 G HN 0.251 nan 8.290 nan 0.000 0.528 83 V N 0.706 120.592 119.914 -0.046 0.000 2.459 83 V HA 0.812 4.932 4.120 -0.000 0.000 0.295 83 V C 0.375 176.428 176.094 -0.068 0.000 1.029 83 V CA -0.109 62.146 62.300 -0.075 0.000 0.874 83 V CB 1.860 33.532 31.823 -0.251 0.000 0.985 83 V HN 1.382 nan 8.190 nan 0.000 0.438 84 V N 5.666 125.581 119.914 0.002 0.000 2.823 84 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 84 V C -0.483 175.658 176.094 0.078 0.000 1.072 84 V CA -1.028 61.302 62.300 0.050 0.000 0.937 84 V CB 1.830 33.685 31.823 0.053 0.000 1.013 84 V HN 0.967 nan 8.190 nan 0.000 0.430 85 L N 3.054 124.360 121.223 0.138 0.000 2.499 85 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 85 L C 1.214 178.131 176.870 0.077 0.000 1.195 85 L CA 0.251 55.170 54.840 0.133 0.000 0.882 85 L CB 0.903 43.052 42.059 0.150 0.000 1.133 85 L HN 1.050 nan 8.230 nan 0.000 0.483 86 K N 4.872 125.314 120.400 0.070 0.000 2.240 86 K HA 0.369 4.689 4.320 -0.000 0.000 0.202 86 K C -0.090 176.539 176.600 0.049 0.000 1.053 86 K CA 0.782 57.100 56.287 0.052 0.000 0.973 86 K CB 0.218 32.747 32.500 0.048 0.000 0.924 86 K HN 0.589 nan 8.250 nan 0.000 0.477 87 I N 1.208 121.812 120.570 0.058 0.000 2.498 87 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 87 I C -1.242 174.915 176.117 0.068 0.000 1.032 87 I CA -1.301 60.032 61.300 0.054 0.000 1.073 87 I CB 2.199 40.228 38.000 0.048 0.000 1.251 87 I HN 0.088 nan 8.210 nan 0.000 0.426 88 A N 5.104 127.964 122.820 0.066 0.000 2.291 88 A HA 0.598 4.918 4.320 -0.000 0.000 0.311 88 A C -0.881 176.747 177.584 0.072 0.000 1.224 88 A CA -0.605 51.480 52.037 0.080 0.000 0.821 88 A CB 0.298 19.350 19.000 0.086 0.000 1.172 88 A HN 0.824 nan 8.150 nan 0.000 0.494 89 N N 2.009 120.747 118.700 0.062 0.000 2.425 89 N HA 0.470 5.210 4.740 -0.000 0.000 0.268 89 N C -0.864 174.666 175.510 0.033 0.000 0.991 89 N CA -0.335 52.740 53.050 0.043 0.000 0.931 89 N CB 1.290 39.796 38.487 0.032 0.000 1.130 89 N HN 0.718 nan 8.380 nan 0.000 0.493 90 Q N 1.347 121.154 119.800 0.012 0.000 2.397 90 Q HA 0.400 4.740 4.340 -0.000 0.000 0.275 90 Q C -1.168 174.783 176.000 -0.081 0.000 1.090 90 Q CA -0.866 54.923 55.803 -0.024 0.000 0.809 90 Q CB 3.010 31.737 28.738 -0.018 0.000 1.362 90 Q HN 0.365 nan 8.270 nan 0.000 0.431 91 K N 2.350 122.695 120.400 -0.093 0.000 2.426 91 K HA 0.548 4.868 4.320 -0.000 0.000 0.254 91 K C -1.554 174.967 176.600 -0.131 0.000 0.936 91 K CA -0.441 55.785 56.287 -0.102 0.000 0.801 91 K CB 1.083 33.550 32.500 -0.055 0.000 1.139 91 K HN 0.546 nan 8.250 nan 0.000 0.424 92 I N 3.300 123.767 120.570 -0.172 0.000 2.378 92 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 92 I C 0.423 176.495 176.117 -0.075 0.000 0.992 92 I CA -0.449 60.750 61.300 -0.168 0.000 1.154 92 I CB 2.011 39.816 38.000 -0.325 0.000 1.315 92 I HN 0.813 nan 8.210 nan 0.000 0.448 93 G N 3.731 112.518 108.800 -0.023 0.000 2.975 93 G HA2 0.918 4.878 3.960 -0.000 0.000 0.291 93 G HA3 0.918 4.878 3.960 -0.000 0.000 0.291 93 G C -1.929 172.989 174.900 0.030 0.000 1.334 93 G CA -0.630 44.470 45.100 0.000 0.000 0.843 93 G HN 0.796 nan 8.290 nan 0.000 0.548 94 A N -0.678 122.160 122.820 0.030 0.000 2.574 94 A HA 0.951 5.271 4.320 -0.000 0.000 0.297 94 A C -0.461 177.142 177.584 0.033 0.000 1.062 94 A CA -0.424 51.639 52.037 0.043 0.000 0.686 94 A CB 1.823 20.847 19.000 0.039 0.000 1.285 94 A HN 1.502 nan 8.150 nan 0.000 0.403 95 R N 0.307 120.829 120.500 0.036 0.000 2.741 95 R HA 0.644 4.984 4.340 -0.000 0.000 0.274 95 R C -1.105 175.212 176.300 0.027 0.000 1.029 95 R CA -1.114 55.001 56.100 0.026 0.000 0.880 95 R CB 0.909 31.222 30.300 0.021 0.000 1.264 95 R HN 0.616 nan 8.270 nan 0.000 0.465 96 R N 0.356 120.869 120.500 0.021 0.000 2.539 96 R HA 0.430 4.770 4.340 -0.000 0.000 0.275 96 R C -0.070 176.240 176.300 0.017 0.000 1.077 96 R CA -0.020 56.091 56.100 0.019 0.000 1.097 96 R CB 1.179 31.488 30.300 0.015 0.000 1.018 96 R HN 0.680 nan 8.270 nan 0.000 0.483 97 A N 2.146 124.976 122.820 0.017 0.000 2.511 97 A HA 0.307 4.627 4.320 -0.000 0.000 0.242 97 A C 0.216 177.805 177.584 0.008 0.000 1.069 97 A CA -0.377 51.667 52.037 0.012 0.000 0.763 97 A CB 0.217 19.224 19.000 0.012 0.000 1.001 97 A HN 0.562 nan 8.150 nan 0.000 0.498 98 V N 0.347 120.264 119.914 0.004 0.000 3.001 98 V HA 0.942 5.062 4.120 -0.000 0.000 0.314 98 V C 0.740 176.834 176.094 -0.000 0.000 1.099 98 V CA 0.164 62.466 62.300 0.003 0.000 0.989 98 V CB 0.777 32.602 31.823 0.003 0.000 1.040 98 V HN 2.745 nan 8.190 nan 0.000 0.434 99 G N 2.138 110.938 108.800 0.000 0.000 2.583 99 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 99 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 99 G C 0.443 175.341 174.900 -0.002 0.000 1.203 99 G CA 0.681 45.781 45.100 -0.001 0.000 0.987 99 G HN 1.047 nan 8.290 nan 0.000 0.554 100 E N 1.417 121.615 120.200 -0.004 0.000 2.502 100 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 100 E C 2.298 178.894 176.600 -0.007 0.000 1.062 100 E CA 0.876 57.273 56.400 -0.005 0.000 0.867 100 E CB -0.065 29.631 29.700 -0.007 0.000 0.888 100 E HN 0.740 nan 8.360 nan 0.000 0.510 101 E N 0.600 120.795 120.200 -0.008 0.000 2.070 101 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 101 E C 2.043 178.640 176.600 -0.005 0.000 1.004 101 E CA 1.784 58.178 56.400 -0.010 0.000 0.805 101 E CB -0.056 29.639 29.700 -0.010 0.000 0.744 101 E HN 0.213 nan 8.360 nan 0.000 0.451 102 S N 0.091 115.791 115.700 0.000 0.000 2.423 102 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 102 S C 2.056 176.658 174.600 0.002 0.000 1.014 102 S CA 1.396 59.598 58.200 0.004 0.000 0.965 102 S CB -0.319 62.885 63.200 0.007 0.000 0.785 102 S HN 0.100 nan 8.310 nan 0.000 0.495 103 T N 2.869 117.423 114.554 -0.000 0.000 2.770 103 T HA 0.207 4.557 4.350 -0.000 0.000 0.263 103 T C 1.734 176.432 174.700 -0.003 0.000 1.039 103 T CA 1.175 63.274 62.100 -0.001 0.000 1.142 103 T CB -0.460 68.407 68.868 -0.002 0.000 0.868 103 T HN 0.283 nan 8.240 nan 0.000 0.435 104 L N 0.416 121.635 121.223 -0.007 0.000 2.046 104 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 104 L C 2.086 178.949 176.870 -0.011 0.000 1.077 104 L CA 1.172 56.005 54.840 -0.012 0.000 0.747 104 L CB -0.391 41.657 42.059 -0.019 0.000 0.896 104 L HN 0.237 nan 8.230 nan 0.000 0.432 105 L N -0.988 120.231 121.223 -0.008 0.000 2.592 105 L HA 0.052 4.392 4.340 -0.000 0.000 0.227 105 L C 0.175 177.050 176.870 0.008 0.000 1.127 105 L CA -0.155 54.684 54.840 -0.002 0.000 0.884 105 L CB -0.207 41.851 42.059 -0.001 0.000 1.065 105 L HN 0.224 nan 8.230 nan 0.000 0.457 106 D N 1.554 121.958 120.400 0.006 0.000 2.737 106 D HA -0.204 4.436 4.640 -0.000 0.000 0.238 106 D C -0.235 176.073 176.300 0.013 0.000 1.157 106 D CA 0.728 54.733 54.000 0.009 0.000 0.694 106 D CB -0.729 40.076 40.800 0.009 0.000 1.021 106 D HN 0.520 nan 8.370 nan 0.000 0.420 107 I N -3.642 116.937 120.570 0.014 0.000 3.445 107 I HA 0.606 4.776 4.170 -0.000 0.000 0.303 107 I C 0.178 176.304 176.117 0.014 0.000 1.129 107 I CA -1.246 60.064 61.300 0.017 0.000 0.989 107 I CB 1.413 39.427 38.000 0.023 0.000 1.314 107 I HN -0.167 nan 8.210 nan 0.000 0.488 108 E N 1.479 121.689 120.200 0.016 0.000 2.366 108 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 108 E C -1.150 175.457 176.600 0.012 0.000 1.051 108 E CA -0.538 55.870 56.400 0.013 0.000 0.884 108 E CB 0.492 30.200 29.700 0.014 0.000 1.006 108 E HN 0.392 nan 8.360 nan 0.000 0.417 109 D N 1.273 121.679 120.400 0.010 0.000 2.493 109 D HA 0.060 4.700 4.640 -0.000 0.000 0.240 109 D C 1.145 177.451 176.300 0.010 0.000 1.142 109 D CA 1.113 55.119 54.000 0.009 0.000 0.872 109 D CB 0.738 41.542 40.800 0.007 0.000 1.173 109 D HN 0.763 nan 8.370 nan 0.000 0.467 110 G N 1.854 110.660 108.800 0.011 0.000 2.168 110 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.263 110 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.263 110 G C 0.795 175.705 174.900 0.015 0.000 0.977 110 G CA 0.221 45.328 45.100 0.012 0.000 0.659 110 G HN 0.832 nan 8.290 nan 0.000 0.533 111 G N 0.420 109.230 108.800 0.017 0.000 2.636 111 G HA2 0.528 4.488 3.960 -0.000 0.000 0.246 111 G HA3 0.528 4.488 3.960 -0.000 0.000 0.246 111 G C -1.500 173.416 174.900 0.028 0.000 1.216 111 G CA -0.168 44.946 45.100 0.022 0.000 0.854 111 G HN 0.323 nan 8.290 nan 0.000 0.572 112 P HA 0.290 nan 4.420 nan 0.000 0.275 112 P C -0.646 176.687 177.300 0.056 0.000 1.227 112 P CA -0.082 63.043 63.100 0.041 0.000 0.781 112 P CB 1.330 33.054 31.700 0.041 0.000 0.906 113 L N 2.415 123.676 121.223 0.063 0.000 2.381 113 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 113 L C 0.099 177.039 176.870 0.116 0.000 0.997 113 L CA -1.343 53.550 54.840 0.089 0.000 0.818 113 L CB 2.172 44.270 42.059 0.066 0.000 1.310 113 L HN 0.243 nan 8.230 nan 0.000 0.416 114 L N 2.461 123.793 121.223 0.183 0.000 2.371 114 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 114 L C 0.200 177.235 176.870 0.275 0.000 1.124 114 L CA 0.492 55.461 54.840 0.216 0.000 0.816 114 L CB 1.457 43.675 42.059 0.265 0.000 1.129 114 L HN 0.743 nan 8.230 nan 0.000 0.448 115 T N 2.010 116.683 114.554 0.199 0.000 2.893 115 T HA 0.789 5.139 4.350 -0.000 0.000 0.291 115 T C -0.875 173.925 174.700 0.168 0.000 1.028 115 T CA -0.770 61.437 62.100 0.179 0.000 0.995 115 T CB 1.585 70.500 68.868 0.078 0.000 1.051 115 T HN 0.376 nan 8.240 nan 0.000 0.470 116 V N 2.453 122.485 119.914 0.196 0.000 2.525 116 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 116 V C -0.792 175.306 176.094 0.006 0.000 1.034 116 V CA -0.819 61.555 62.300 0.123 0.000 0.863 116 V CB 1.769 33.770 31.823 0.298 0.000 0.999 116 V HN 0.927 nan 8.190 nan 0.000 0.423 117 E N 4.150 124.330 120.200 -0.033 0.000 2.179 117 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 117 E C -0.605 175.973 176.600 -0.037 0.000 0.945 117 E CA -0.619 55.743 56.400 -0.062 0.000 0.792 117 E CB 2.903 32.580 29.700 -0.039 0.000 1.125 117 E HN 0.620 nan 8.360 nan 0.000 0.397 118 R N 1.487 121.964 120.500 -0.037 0.000 2.604 118 R HA 0.491 4.831 4.340 -0.000 0.000 0.281 118 R C -1.709 174.618 176.300 0.045 0.000 1.020 118 R CA -0.566 55.548 56.100 0.024 0.000 0.899 118 R CB 1.517 31.860 30.300 0.072 0.000 1.205 118 R HN 0.279 nan 8.270 nan 0.000 0.450 119 V N 2.950 122.901 119.914 0.062 0.000 2.444 119 V HA 0.640 4.760 4.120 -0.000 0.000 0.294 119 V C -0.310 175.842 176.094 0.098 0.000 1.022 119 V CA -0.785 61.560 62.300 0.075 0.000 0.850 119 V CB 1.450 33.306 31.823 0.054 0.000 0.992 119 V HN 0.893 nan 8.190 nan 0.000 0.426 120 A N 6.183 129.079 122.820 0.127 0.000 2.288 120 A HA 0.919 5.239 4.320 -0.000 0.000 0.320 120 A C -0.889 176.768 177.584 0.122 0.000 1.217 120 A CA -0.404 51.722 52.037 0.148 0.000 0.840 120 A CB 0.648 19.792 19.000 0.240 0.000 1.179 120 A HN 0.780 nan 8.150 nan 0.000 0.504 121 L N 2.151 123.437 121.223 0.105 0.000 2.342 121 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 121 L C -0.116 176.808 176.870 0.090 0.000 1.008 121 L CA -0.886 54.008 54.840 0.091 0.000 0.818 121 L CB 2.075 44.176 42.059 0.070 0.000 1.296 121 L HN 0.888 nan 8.230 nan 0.000 0.427 122 D N 0.062 120.517 120.400 0.091 0.000 2.433 122 D HA 0.029 4.669 4.640 -0.000 0.000 0.255 122 D C 0.706 177.046 176.300 0.066 0.000 1.226 122 D CA -0.533 53.517 54.000 0.084 0.000 1.015 122 D CB 0.311 41.172 40.800 0.101 0.000 1.091 122 D HN 0.533 nan 8.370 nan 0.000 0.527 123 N N -0.828 117.907 118.700 0.058 0.000 2.515 123 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 123 N C 0.466 176.001 175.510 0.042 0.000 1.109 123 N CA 0.271 53.348 53.050 0.046 0.000 0.903 123 N CB -0.240 38.270 38.487 0.039 0.000 0.969 123 N HN 0.231 nan 8.380 nan 0.000 0.450 124 S N -1.033 114.695 115.700 0.047 0.000 2.575 124 S HA 0.326 4.796 4.470 -0.000 0.000 0.215 124 S C 1.156 175.779 174.600 0.038 0.000 0.966 124 S CA 0.225 58.449 58.200 0.040 0.000 0.911 124 S CB 0.001 63.225 63.200 0.041 0.000 0.780 124 S HN 0.715 nan 8.310 nan 0.000 0.514 125 G N 1.454 110.280 108.800 0.044 0.000 2.132 125 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.234 125 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.234 125 G C -0.265 174.661 174.900 0.044 0.000 0.989 125 G CA -0.378 44.746 45.100 0.040 0.000 0.676 125 G HN 0.369 nan 8.290 nan 0.000 0.522 126 Q N -0.024 119.810 119.800 0.057 0.000 2.256 126 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 126 Q C 0.563 176.615 176.000 0.087 0.000 0.936 126 Q CA -0.649 55.191 55.803 0.062 0.000 0.903 126 Q CB 2.109 30.884 28.738 0.063 0.000 1.263 126 Q HN 0.224 nan 8.270 nan 0.000 0.440 127 V N 4.411 124.374 119.914 0.081 0.000 2.585 127 V HA 0.007 4.127 4.120 -0.000 0.000 0.296 127 V C 1.599 177.788 176.094 0.158 0.000 1.035 127 V CA 0.476 62.837 62.300 0.100 0.000 1.084 127 V CB 0.230 32.099 31.823 0.077 0.000 0.953 127 V HN 0.724 nan 8.190 nan 0.000 0.483 128 I N 2.906 123.573 120.570 0.162 0.000 2.429 128 I HA 0.091 4.261 4.170 -0.000 0.000 0.247 128 I C 0.671 176.877 176.117 0.149 0.000 1.099 128 I CA 0.647 62.057 61.300 0.183 0.000 1.422 128 I CB 0.272 38.293 38.000 0.034 0.000 1.112 128 I HN 0.878 nan 8.210 nan 0.000 0.430 129 E N -0.036 120.234 120.200 0.117 0.000 2.401 129 E HA 0.581 4.931 4.350 -0.000 0.000 0.280 129 E C -1.298 175.380 176.600 0.131 0.000 1.039 129 E CA -0.723 55.747 56.400 0.117 0.000 0.814 129 E CB 1.191 30.927 29.700 0.060 0.000 1.275 129 E HN -0.054 nan 8.360 nan 0.000 0.448 130 L N 1.090 122.398 121.223 0.141 0.000 2.329 130 L HA 0.877 5.217 4.340 -0.000 0.000 0.279 130 L C 0.188 177.106 176.870 0.082 0.000 1.014 130 L CA -0.906 54.007 54.840 0.122 0.000 0.814 130 L CB 2.041 44.198 42.059 0.164 0.000 1.257 130 L HN 0.782 nan 8.230 nan 0.000 0.424 131 G N 0.669 109.466 108.800 -0.006 0.000 2.495 131 G HA2 0.644 4.604 3.960 -0.000 0.000 0.318 131 G HA3 0.644 4.604 3.960 -0.000 0.000 0.318 131 G C -1.098 173.545 174.900 -0.427 0.000 1.257 131 G CA -0.353 44.600 45.100 -0.244 0.000 0.962 131 G HN 0.456 nan 8.290 nan 0.000 0.483 132 S N 0.890 116.263 115.700 -0.544 0.000 2.789 132 S HA 0.450 4.920 4.470 -0.000 0.000 0.286 132 S C -0.981 173.431 174.600 -0.312 0.000 1.153 132 S CA -0.616 57.370 58.200 -0.356 0.000 1.084 132 S CB 0.716 63.837 63.200 -0.133 0.000 1.036 132 S HN 0.723 nan 8.310 nan 0.000 0.484 133 H N 0.177 119.223 119.070 -0.039 0.000 2.679 133 H HA 0.760 5.316 4.556 0.000 0.000 0.367 133 H C -0.281 174.924 175.328 -0.205 0.000 1.162 133 H CA -1.144 54.798 56.048 -0.176 0.000 1.181 133 H CB 1.462 31.095 29.762 -0.215 0.000 1.693 133 H HN 0.763 nan 8.280 nan 0.000 0.538 134 C N 0.981 120.125 119.300 -0.260 0.000 2.698 134 C HA 0.743 5.203 4.460 -0.000 0.000 0.309 134 C C -1.441 173.299 174.990 -0.417 0.000 1.186 134 C CA -0.914 57.997 59.018 -0.179 0.000 1.474 134 C CB -0.437 27.269 27.740 -0.056 0.000 2.020 134 C HN 0.795 nan 8.230 nan 0.000 0.474 135 Y N 0.777 121.083 120.300 0.010 0.000 2.477 135 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 135 Y C 0.498 176.430 175.900 0.052 0.000 0.981 135 Y CA -0.937 57.158 58.100 -0.008 0.000 1.033 135 Y CB 1.384 39.830 38.460 -0.023 0.000 1.245 135 Y HN 0.812 nan 8.280 nan 0.000 0.455 136 R N 2.830 123.445 120.500 0.193 0.000 2.316 136 R HA 0.243 4.583 4.340 -0.000 0.000 0.314 136 R C -2.413 174.001 176.300 0.189 0.000 1.069 136 R CA -1.451 54.739 56.100 0.150 0.000 0.959 136 R CB 0.692 31.048 30.300 0.094 0.000 0.987 136 R HN 0.318 nan 8.270 nan 0.000 0.446 137 P HA -0.142 nan 4.420 nan 0.000 0.233 137 P C 0.102 177.462 177.300 0.101 0.000 1.167 137 P CA 0.847 64.034 63.100 0.145 0.000 0.770 137 P CB 0.134 31.900 31.700 0.110 0.000 0.837 138 D N -1.426 119.025 120.400 0.086 0.000 2.347 138 D HA -0.062 4.578 4.640 -0.000 0.000 0.215 138 D C 1.402 177.743 176.300 0.069 0.000 0.976 138 D CA 0.769 54.806 54.000 0.061 0.000 0.884 138 D CB -0.338 40.491 40.800 0.048 0.000 0.915 138 D HN 0.103 nan 8.370 nan 0.000 0.526 139 M N -1.034 118.632 119.600 0.110 0.000 2.491 139 M HA 0.182 4.662 4.480 -0.000 0.000 0.259 139 M C -0.349 176.059 176.300 0.180 0.000 1.163 139 M CA 0.007 55.382 55.300 0.125 0.000 1.109 139 M CB 0.132 32.813 32.600 0.136 0.000 1.353 139 M HN -0.001 nan 8.290 nan 0.000 0.500 140 Y N 0.545 120.863 120.300 0.030 0.000 2.441 140 Y HA 0.482 5.032 4.550 -0.000 0.000 0.334 140 Y C -1.442 174.429 175.900 -0.048 0.000 1.061 140 Y CA -1.209 56.879 58.100 -0.021 0.000 1.032 140 Y CB 1.200 39.655 38.460 -0.008 0.000 1.266 140 Y HN -0.018 nan 8.280 nan 0.000 0.441 141 N N 4.033 122.356 118.700 -0.628 0.000 2.262 141 N HA 0.356 5.096 4.740 -0.000 0.000 0.295 141 N C -1.988 173.087 175.510 -0.726 0.000 1.161 141 N CA -0.634 52.149 53.050 -0.444 0.000 0.767 141 N CB 1.873 40.231 38.487 -0.214 0.000 1.499 141 N HN 0.595 nan 8.380 nan 0.000 0.476 142 F N 1.062 120.744 119.950 -0.446 0.000 2.411 142 F HA 0.318 4.845 4.527 0.000 0.000 0.355 142 F C 0.205 175.880 175.800 -0.208 0.000 1.117 142 F CA -0.274 57.539 58.000 -0.312 0.000 1.139 142 F CB 0.601 39.539 39.000 -0.104 0.000 1.120 142 F HN 0.282 nan 8.300 nan 0.000 0.493 143 E N 3.585 123.549 120.200 -0.393 0.000 2.191 143 E HA 0.377 4.727 4.350 -0.000 0.000 0.274 143 E C -0.853 175.643 176.600 -0.174 0.000 0.948 143 E CA -0.842 55.437 56.400 -0.202 0.000 0.802 143 E CB 2.150 31.714 29.700 -0.226 0.000 1.137 143 E HN 0.525 nan 8.360 nan 0.000 0.397 144 T N 1.101 115.655 114.554 -0.001 0.000 2.923 144 T HA 0.355 4.705 4.350 -0.000 0.000 0.311 144 T C -1.311 173.403 174.700 0.025 0.000 1.183 144 T CA -0.460 61.674 62.100 0.056 0.000 1.020 144 T CB 1.722 70.736 68.868 0.243 0.000 1.165 144 T HN 0.314 nan 8.240 nan 0.000 0.482 145 T N 3.962 118.525 114.554 0.014 0.000 2.824 145 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 145 T C -1.044 173.665 174.700 0.016 0.000 0.993 145 T CA -0.526 61.578 62.100 0.006 0.000 0.967 145 T CB 1.250 70.111 68.868 -0.011 0.000 0.960 145 T HN 0.583 nan 8.240 nan 0.000 0.441 146 L N 4.317 125.549 121.223 0.014 0.000 2.322 146 L HA 0.803 5.143 4.340 -0.000 0.000 0.281 146 L C -1.248 175.626 176.870 0.007 0.000 1.014 146 L CA -0.507 54.341 54.840 0.013 0.000 0.815 146 L CB 1.315 43.383 42.059 0.015 0.000 1.247 146 L HN 0.439 nan 8.230 nan 0.000 0.421 147 V N 5.429 125.347 119.914 0.006 0.000 2.409 147 V HA 0.766 4.886 4.120 -0.000 0.000 0.291 147 V C 0.604 176.700 176.094 0.004 0.000 1.020 147 V CA -0.289 62.013 62.300 0.003 0.000 0.848 147 V CB 0.982 32.806 31.823 0.001 0.000 0.990 147 V HN 1.025 nan 8.190 nan 0.000 0.430 148 A N 0.000 122.822 122.820 0.003 0.000 2.254 148 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 148 A CA 0.000 52.039 52.037 0.003 0.000 0.836 148 A CB 0.000 19.002 19.000 0.002 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486