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 2w25_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ASYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 L N 4.431 125.652 121.223 -0.003 0.000 2.534 5 L HA 0.282 4.618 4.340 -0.007 0.000 0.259 5 L C -0.676 176.191 176.870 -0.004 0.000 1.108 5 L CA -0.251 54.586 54.840 -0.005 0.000 0.905 5 L CB 1.076 43.129 42.059 -0.009 0.000 1.138 5 L HN 1.102 nan 8.230 nan 0.000 0.475 6 D N -0.071 120.328 120.400 -0.002 0.000 2.414 6 D HA 0.052 4.688 4.640 -0.007 0.000 0.259 6 D C 0.621 176.921 176.300 -0.001 0.000 1.269 6 D CA -0.300 53.699 54.000 -0.001 0.000 1.028 6 D CB 1.043 41.843 40.800 0.001 0.000 1.093 6 D HN 0.182 nan 8.370 nan 0.000 0.545 7 D N -0.979 119.421 120.400 0.000 0.000 2.219 7 D HA -0.060 4.576 4.640 -0.007 0.000 0.205 7 D C 1.843 178.145 176.300 0.003 0.000 0.970 7 D CA 0.634 54.635 54.000 0.001 0.000 0.851 7 D CB 0.019 40.820 40.800 0.002 0.000 0.943 7 D HN 0.338 nan 8.370 nan 0.000 0.488 8 I N 0.740 121.312 120.570 0.004 0.000 2.233 8 I HA -0.155 4.011 4.170 -0.007 0.000 0.243 8 I C 1.651 177.773 176.117 0.008 0.000 1.093 8 I CA 1.009 62.313 61.300 0.007 0.000 1.380 8 I CB -0.761 37.243 38.000 0.007 0.000 1.067 8 I HN -0.069 nan 8.210 nan 0.000 0.413 9 D N 1.171 121.575 120.400 0.007 0.000 2.123 9 D HA -0.171 4.465 4.640 -0.007 0.000 0.196 9 D C 2.363 178.666 176.300 0.005 0.000 0.992 9 D CA 1.231 55.235 54.000 0.007 0.000 0.833 9 D CB -0.170 40.633 40.800 0.005 0.000 0.954 9 D HN 0.254 nan 8.370 nan 0.000 0.455 10 R N 0.100 120.600 120.500 -0.000 0.000 2.083 10 R HA -0.075 4.261 4.340 -0.007 0.000 0.237 10 R C 2.597 178.899 176.300 0.002 0.000 1.137 10 R CA 0.804 56.902 56.100 -0.004 0.000 0.951 10 R CB -0.343 29.951 30.300 -0.010 0.000 0.851 10 R HN 0.233 nan 8.270 nan 0.000 0.434 11 I N 0.811 121.385 120.570 0.006 0.000 2.151 11 I HA -0.351 3.815 4.170 -0.007 0.000 0.243 11 I C 2.187 178.314 176.117 0.017 0.000 1.080 11 I CA 1.494 62.801 61.300 0.011 0.000 1.339 11 I CB -0.288 37.718 38.000 0.011 0.000 1.039 11 I HN 0.185 nan 8.210 nan 0.000 0.409 12 L N 0.084 121.318 121.223 0.019 0.000 2.027 12 L HA -0.165 4.171 4.340 -0.007 0.000 0.206 12 L C 2.726 179.618 176.870 0.037 0.000 1.074 12 L CA 1.322 56.179 54.840 0.029 0.000 0.745 12 L CB -0.820 41.257 42.059 0.031 0.000 0.898 12 L HN 0.262 nan 8.230 nan 0.000 0.433 13 V N -2.198 117.732 119.914 0.027 0.000 2.343 13 V HA -0.249 3.867 4.120 -0.007 0.000 0.247 13 V C 2.529 178.639 176.094 0.026 0.000 1.051 13 V CA 1.336 63.651 62.300 0.024 0.000 1.036 13 V CB -0.775 31.051 31.823 0.005 0.000 0.654 13 V HN 0.346 nan 8.190 nan 0.000 0.451 14 R N 0.162 120.675 120.500 0.020 0.000 2.097 14 R HA -0.160 4.176 4.340 -0.007 0.000 0.236 14 R C 2.570 178.891 176.300 0.035 0.000 1.135 14 R CA 2.293 58.408 56.100 0.025 0.000 0.934 14 R CB -0.483 29.830 30.300 0.021 0.000 0.846 14 R HN 0.614 nan 8.270 nan 0.000 0.431 15 E N 0.629 120.850 120.200 0.035 0.000 2.118 15 E HA -0.199 4.147 4.350 -0.007 0.000 0.195 15 E C 2.138 178.770 176.600 0.054 0.000 0.992 15 E CA 1.117 57.541 56.400 0.039 0.000 0.804 15 E CB -0.192 29.527 29.700 0.032 0.000 0.741 15 E HN 0.397 nan 8.360 nan 0.000 0.458 16 L N 0.340 121.605 121.223 0.071 0.000 2.156 16 L HA -0.047 4.288 4.340 -0.007 0.000 0.208 16 L C 2.528 179.461 176.870 0.104 0.000 1.095 16 L CA 0.747 55.654 54.840 0.112 0.000 0.770 16 L CB -0.423 41.741 42.059 0.175 0.000 0.914 16 L HN 0.041 nan 8.230 nan 0.000 0.439 17 A N 0.300 123.161 122.820 0.069 0.000 1.877 17 A HA -0.188 4.128 4.320 -0.007 0.000 0.216 17 A C 2.520 180.140 177.584 0.061 0.000 1.186 17 A CA 1.853 53.924 52.037 0.057 0.000 0.620 17 A CB -0.729 18.297 19.000 0.044 0.000 0.822 17 A HN 0.376 nan 8.150 nan 0.000 0.443 18 A N -1.441 121.411 122.820 0.054 0.000 1.930 18 A HA 0.067 4.383 4.320 -0.007 0.000 0.217 18 A C 0.882 178.495 177.584 0.048 0.000 1.175 18 A CA 1.689 53.754 52.037 0.048 0.000 0.627 18 A CB -0.106 18.918 19.000 0.039 0.000 0.815 18 A HN 0.445 nan 8.150 nan 0.000 0.443 19 D N -2.303 118.129 120.400 0.054 0.000 2.323 19 D HA 0.408 5.044 4.640 -0.007 0.000 0.242 19 D C 0.700 177.038 176.300 0.064 0.000 1.347 19 D CA 0.258 54.288 54.000 0.050 0.000 0.988 19 D CB 0.703 41.522 40.800 0.032 0.000 1.314 19 D HN -0.000 nan 8.370 nan 0.000 0.564 20 G N 2.308 111.162 108.800 0.090 0.000 2.744 20 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.211 20 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.211 20 G C 1.098 176.005 174.900 0.012 0.000 1.143 20 G CA 0.030 45.214 45.100 0.140 0.000 0.788 20 G HN 0.391 nan 8.290 nan 0.000 0.534 21 R N 0.216 120.711 120.500 -0.009 0.000 2.427 21 R HA 0.359 4.695 4.340 -0.007 0.000 0.262 21 R C 0.828 177.100 176.300 -0.045 0.000 0.943 21 R CA -0.150 55.917 56.100 -0.054 0.000 1.081 21 R CB 0.539 30.821 30.300 -0.030 0.000 1.166 21 R HN 0.231 nan 8.270 nan 0.000 0.534 22 A N 1.773 124.578 122.820 -0.025 0.000 2.546 22 A HA 0.085 4.401 4.320 -0.007 0.000 0.243 22 A C 0.675 178.239 177.584 -0.034 0.000 1.063 22 A CA 0.046 52.073 52.037 -0.017 0.000 0.757 22 A CB 0.086 19.087 19.000 0.003 0.000 0.991 22 A HN 0.297 nan 8.150 nan 0.000 0.503 23 T N 1.261 115.799 114.554 -0.027 0.000 2.868 23 T HA 0.327 4.673 4.350 -0.007 0.000 0.292 23 T C 1.172 175.858 174.700 -0.022 0.000 1.028 23 T CA -0.795 61.285 62.100 -0.032 0.000 1.059 23 T CB 0.457 69.309 68.868 -0.026 0.000 0.991 23 T HN 0.287 nan 8.240 nan 0.000 0.531 24 L N 2.001 123.209 121.223 -0.025 0.000 2.081 24 L HA -0.124 4.212 4.340 -0.007 0.000 0.212 24 L C 2.958 179.824 176.870 -0.008 0.000 1.080 24 L CA 2.079 56.910 54.840 -0.015 0.000 0.754 24 L CB -1.876 40.173 42.059 -0.016 0.000 0.893 24 L HN 0.989 nan 8.230 nan 0.000 0.433 25 S N -1.622 114.073 115.700 -0.009 0.000 2.368 25 S HA -0.145 4.321 4.470 -0.007 0.000 0.224 25 S C 1.754 176.352 174.600 -0.003 0.000 1.029 25 S CA 0.801 58.997 58.200 -0.005 0.000 0.988 25 S CB -0.362 62.835 63.200 -0.006 0.000 0.838 25 S HN 0.455 nan 8.310 nan 0.000 0.462 26 E N 1.624 121.821 120.200 -0.004 0.000 2.051 26 E HA -0.033 4.313 4.350 -0.007 0.000 0.192 26 E C 2.207 178.808 176.600 0.003 0.000 0.991 26 E CA 1.013 57.413 56.400 -0.001 0.000 0.799 26 E CB -0.454 29.246 29.700 -0.001 0.000 0.748 26 E HN 0.516 nan 8.360 nan 0.000 0.449 27 L N 0.660 121.885 121.223 0.003 0.000 2.012 27 L HA -0.232 4.104 4.340 -0.007 0.000 0.210 27 L C 2.684 179.559 176.870 0.007 0.000 1.073 27 L CA 1.291 56.136 54.840 0.008 0.000 0.748 27 L CB -0.683 41.382 42.059 0.009 0.000 0.891 27 L HN 0.094 nan 8.230 nan 0.000 0.431 28 A N -0.069 122.754 122.820 0.004 0.000 1.883 28 A HA -0.288 4.027 4.320 -0.007 0.000 0.217 28 A C 2.466 180.053 177.584 0.004 0.000 1.186 28 A CA 2.672 54.712 52.037 0.004 0.000 0.624 28 A CB -1.061 17.940 19.000 0.002 0.000 0.822 28 A HN 0.523 nan 8.150 nan 0.000 0.444 29 T N -1.806 112.751 114.554 0.004 0.000 2.904 29 T HA -0.099 4.247 4.350 -0.007 0.000 0.267 29 T C 1.936 176.639 174.700 0.005 0.000 1.059 29 T CA 1.277 63.380 62.100 0.004 0.000 1.137 29 T CB -0.348 68.522 68.868 0.003 0.000 0.879 29 T HN 0.548 nan 8.240 nan 0.000 0.467 30 R N 0.823 121.326 120.500 0.006 0.000 2.092 30 R HA 0.206 4.542 4.340 -0.007 0.000 0.231 30 R C 2.687 178.992 176.300 0.008 0.000 1.119 30 R CA 1.259 57.364 56.100 0.008 0.000 0.970 30 R CB -0.425 29.881 30.300 0.010 0.000 0.864 30 R HN 0.505 nan 8.270 nan 0.000 0.440 31 A N 0.251 123.076 122.820 0.008 0.000 2.251 31 A HA 0.225 4.541 4.320 -0.007 0.000 0.209 31 A C 1.268 178.856 177.584 0.007 0.000 1.187 31 A CA 0.589 52.631 52.037 0.008 0.000 0.823 31 A CB -0.016 18.990 19.000 0.010 0.000 0.846 31 A HN 0.422 nan 8.150 nan 0.000 0.486 32 G N -0.821 107.982 108.800 0.006 0.000 2.246 32 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.273 32 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.273 32 G C -0.098 174.805 174.900 0.005 0.000 1.055 32 G CA 0.742 45.845 45.100 0.005 0.000 0.851 32 G HN 0.491 nan 8.290 nan 0.000 0.500 33 L N -0.417 120.809 121.223 0.005 0.000 2.257 33 L HA 0.763 5.099 4.340 -0.007 0.000 0.257 33 L C 1.105 177.977 176.870 0.004 0.000 1.033 33 L CA -0.655 54.188 54.840 0.005 0.000 0.835 33 L CB 1.890 43.953 42.059 0.006 0.000 1.398 33 L HN 0.358 nan 8.230 nan 0.000 0.429 34 S N -0.751 114.951 115.700 0.003 0.000 2.614 34 S HA 0.229 4.695 4.470 -0.007 0.000 0.265 34 S C 0.916 175.517 174.600 0.002 0.000 1.303 34 S CA -0.770 57.431 58.200 0.002 0.000 1.000 34 S CB 1.446 64.648 63.200 0.002 0.000 0.935 34 S HN 0.324 nan 8.310 nan 0.000 0.551 35 V N 1.910 121.825 119.914 0.001 0.000 2.407 35 V HA -0.135 3.981 4.120 -0.007 0.000 0.248 35 V C 2.751 178.846 176.094 0.001 0.000 1.055 35 V CA 2.233 64.534 62.300 -0.000 0.000 1.049 35 V CB -1.422 30.399 31.823 -0.002 0.000 0.662 35 V HN 0.944 nan 8.190 nan 0.000 0.455 36 S N 0.150 115.851 115.700 0.001 0.000 2.356 36 S HA -0.145 4.321 4.470 -0.007 0.000 0.223 36 S C 2.257 176.860 174.600 0.005 0.000 1.032 36 S CA 1.444 59.645 58.200 0.002 0.000 1.005 36 S CB -0.449 62.753 63.200 0.002 0.000 0.867 36 S HN 0.656 nan 8.310 nan 0.000 0.449 37 A N 1.151 123.974 122.820 0.005 0.000 1.877 37 A HA -0.054 4.262 4.320 -0.007 0.000 0.216 37 A C 2.329 179.918 177.584 0.009 0.000 1.186 37 A CA 1.542 53.583 52.037 0.007 0.000 0.620 37 A CB -1.050 17.953 19.000 0.006 0.000 0.822 37 A HN 0.318 nan 8.150 nan 0.000 0.443 38 V N 0.194 120.113 119.914 0.008 0.000 2.231 38 V HA -0.392 3.724 4.120 -0.007 0.000 0.250 38 V C 2.794 178.897 176.094 0.013 0.000 1.058 38 V CA 2.580 64.887 62.300 0.011 0.000 1.022 38 V CB -0.876 30.952 31.823 0.008 0.000 0.640 38 V HN 0.810 nan 8.190 nan 0.000 0.445 39 Q N -0.838 118.967 119.800 0.009 0.000 2.181 39 Q HA -0.234 4.102 4.340 -0.007 0.000 0.205 39 Q C 2.404 178.413 176.000 0.016 0.000 0.980 39 Q CA 2.088 57.897 55.803 0.010 0.000 0.862 39 Q CB -0.173 28.567 28.738 0.004 0.000 0.905 39 Q HN 0.613 nan 8.270 nan 0.000 0.429 40 S N -0.553 115.155 115.700 0.014 0.000 2.357 40 S HA -0.072 4.394 4.470 -0.007 0.000 0.221 40 S C 1.863 176.474 174.600 0.018 0.000 1.031 40 S CA 0.540 58.749 58.200 0.015 0.000 0.982 40 S CB -0.042 63.164 63.200 0.011 0.000 0.853 40 S HN 0.358 nan 8.310 nan 0.000 0.458 41 R N 0.945 121.456 120.500 0.018 0.000 2.096 41 R HA -0.049 4.287 4.340 -0.007 0.000 0.240 41 R C 2.267 178.585 176.300 0.030 0.000 1.139 41 R CA 1.252 57.364 56.100 0.021 0.000 0.952 41 R CB -1.576 28.735 30.300 0.019 0.000 0.854 41 R HN 0.390 nan 8.270 nan 0.000 0.436 42 V N 0.963 120.900 119.914 0.038 0.000 2.358 42 V HA -0.225 3.891 4.120 -0.007 0.000 0.246 42 V C 2.533 178.667 176.094 0.066 0.000 1.047 42 V CA 1.684 64.021 62.300 0.061 0.000 1.035 42 V CB -0.430 31.435 31.823 0.070 0.000 0.658 42 V HN 0.292 nan 8.190 nan 0.000 0.452 43 R N -0.565 119.964 120.500 0.050 0.000 2.091 43 R HA -0.169 4.167 4.340 -0.007 0.000 0.238 43 R C 2.603 178.924 176.300 0.035 0.000 1.136 43 R CA 1.624 57.751 56.100 0.045 0.000 0.959 43 R CB -0.352 29.967 30.300 0.032 0.000 0.856 43 R HN 0.361 nan 8.270 nan 0.000 0.437 44 R N 0.284 120.800 120.500 0.027 0.000 2.075 44 R HA -0.114 4.222 4.340 -0.007 0.000 0.232 44 R C 2.034 178.344 176.300 0.018 0.000 1.126 44 R CA 1.097 57.208 56.100 0.019 0.000 0.963 44 R CB -0.221 30.088 30.300 0.015 0.000 0.858 44 R HN 0.105 nan 8.270 nan 0.000 0.435 45 L N 1.470 122.707 121.223 0.022 0.000 2.012 45 L HA -0.196 4.140 4.340 -0.007 0.000 0.210 45 L C 2.087 178.962 176.870 0.007 0.000 1.073 45 L CA 1.791 56.640 54.840 0.015 0.000 0.748 45 L CB -0.933 41.141 42.059 0.025 0.000 0.891 45 L HN 0.214 nan 8.230 nan 0.000 0.431 46 E N -1.091 119.122 120.200 0.023 0.000 2.110 46 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 46 E C 2.232 178.837 176.600 0.008 0.000 0.988 46 E CA 1.461 57.870 56.400 0.015 0.000 0.804 46 E CB -0.092 29.642 29.700 0.057 0.000 0.745 46 E HN 0.603 nan 8.360 nan 0.000 0.458 47 S N 0.415 116.124 115.700 0.014 0.000 2.406 47 S HA 0.005 4.471 4.470 -0.007 0.000 0.224 47 S C 1.340 175.942 174.600 0.004 0.000 1.030 47 S CA -0.148 58.058 58.200 0.010 0.000 0.958 47 S CB 0.028 63.235 63.200 0.013 0.000 0.811 47 S HN -0.004 nan 8.310 nan 0.000 0.489 48 R N 0.409 120.911 120.500 0.003 0.000 3.064 48 R HA 0.230 4.566 4.340 -0.007 0.000 0.280 48 R C 1.562 177.858 176.300 -0.006 0.000 1.182 48 R CA 0.578 56.678 56.100 -0.001 0.000 1.155 48 R CB -0.485 29.815 30.300 -0.000 0.000 1.112 48 R HN 0.462 nan 8.270 nan 0.000 0.564 49 G N -0.503 108.292 108.800 -0.008 0.000 3.233 49 G HA2 0.127 4.083 3.960 -0.007 0.000 0.227 49 G HA3 0.127 4.083 3.960 -0.007 0.000 0.227 49 G C 0.980 175.866 174.900 -0.023 0.000 1.175 49 G CA -0.214 44.878 45.100 -0.014 0.000 0.781 49 G HN 0.233 nan 8.290 nan 0.000 0.542 50 V N -0.000 119.900 119.914 -0.023 0.000 2.446 50 V HA 0.034 4.150 4.120 -0.007 0.000 0.244 50 V C 1.091 177.156 176.094 -0.049 0.000 1.039 50 V CA 0.776 63.060 62.300 -0.027 0.000 1.045 50 V CB 0.136 31.949 31.823 -0.017 0.000 0.681 50 V HN 0.078 nan 8.190 nan 0.000 0.459 51 V N 1.058 120.931 119.914 -0.068 0.000 2.384 51 V HA 0.264 4.380 4.120 -0.007 0.000 0.287 51 V C 0.502 176.496 176.094 -0.168 0.000 1.020 51 V CA -0.229 61.986 62.300 -0.142 0.000 0.850 51 V CB 1.345 33.072 31.823 -0.160 0.000 0.987 51 V HN 0.449 nan 8.190 nan 0.000 0.436 52 Q N 3.333 123.022 119.800 -0.186 0.000 2.352 52 Q HA 0.480 4.816 4.340 -0.007 0.000 0.212 52 Q C 0.870 176.764 176.000 -0.178 0.000 0.888 52 Q CA 0.501 56.221 55.803 -0.139 0.000 0.934 52 Q CB 1.312 29.996 28.738 -0.089 0.000 1.093 52 Q HN 0.939 nan 8.270 nan 0.000 0.523 53 G N -0.205 108.390 108.800 -0.342 0.000 2.324 53 G HA2 0.277 4.233 3.960 -0.007 0.000 0.293 53 G HA3 0.277 4.233 3.960 -0.007 0.000 0.293 53 G C -2.168 172.403 174.900 -0.549 0.000 1.297 53 G CA -0.966 43.938 45.100 -0.327 0.000 0.853 53 G HN 0.054 nan 8.290 nan 0.000 0.535 54 Y N -0.324 119.983 120.300 0.011 0.000 2.512 54 Y HA 0.801 5.347 4.550 -0.006 0.000 0.348 54 Y C 0.608 176.516 175.900 0.013 0.000 0.990 54 Y CA 0.079 58.186 58.100 0.013 0.000 1.033 54 Y CB 2.466 40.932 38.460 0.011 0.000 1.259 54 Y HN 1.259 nan 8.280 nan 0.000 0.461 55 S N 1.003 116.793 115.700 0.151 0.000 2.536 55 S HA 0.786 5.252 4.470 -0.007 0.000 0.271 55 S C -0.855 173.794 174.600 0.081 0.000 1.134 55 S CA -0.765 57.491 58.200 0.092 0.000 0.897 55 S CB 0.904 64.137 63.200 0.055 0.000 1.094 55 S HN 0.944 nan 8.310 nan 0.000 0.473 56 A N 1.307 124.164 122.820 0.062 0.000 2.492 56 A HA 0.642 4.958 4.320 -0.007 0.000 0.254 56 A C 0.878 178.489 177.584 0.044 0.000 1.091 56 A CA 0.310 52.376 52.037 0.048 0.000 0.768 56 A CB -0.505 18.516 19.000 0.035 0.000 1.028 56 A HN 1.883 nan 8.150 nan 0.000 0.498 57 R N 3.088 123.614 120.500 0.043 0.000 2.309 57 R HA 0.481 4.817 4.340 -0.007 0.000 0.331 57 R C -0.351 175.969 176.300 0.033 0.000 1.116 57 R CA 0.145 56.269 56.100 0.041 0.000 0.970 57 R CB -0.805 29.521 30.300 0.045 0.000 1.024 57 R HN 0.723 nan 8.270 nan 0.000 0.472 58 I N 1.949 122.539 120.570 0.032 0.000 2.428 58 I HA 0.176 4.342 4.170 -0.007 0.000 0.296 58 I C 0.372 176.504 176.117 0.025 0.000 0.985 58 I CA -0.887 60.428 61.300 0.025 0.000 1.260 58 I CB 1.849 39.863 38.000 0.023 0.000 1.389 58 I HN 0.610 nan 8.210 nan 0.000 0.484 59 N N 7.465 126.173 118.700 0.014 0.000 2.420 59 N HA 0.158 4.894 4.740 -0.007 0.000 0.262 59 N C -1.932 173.586 175.510 0.013 0.000 1.144 59 N CA -1.850 51.207 53.050 0.010 0.000 0.952 59 N CB 1.254 39.741 38.487 0.000 0.000 1.081 59 N HN 0.238 nan 8.380 nan 0.000 0.480 60 P HA -0.027 nan 4.420 nan 0.000 0.217 60 P C 0.574 177.898 177.300 0.040 0.000 1.151 60 P CA 1.097 64.245 63.100 0.079 0.000 0.828 60 P CB 0.389 32.145 31.700 0.093 0.000 0.788 61 E N -0.087 120.121 120.200 0.014 0.000 2.153 61 E HA -0.137 4.209 4.350 -0.007 0.000 0.194 61 E C 2.062 178.641 176.600 -0.035 0.000 0.988 61 E CA 1.180 57.575 56.400 -0.008 0.000 0.811 61 E CB -0.533 29.159 29.700 -0.014 0.000 0.746 61 E HN 0.172 nan 8.360 nan 0.000 0.466 62 A N 0.955 123.753 122.820 -0.036 0.000 1.969 62 A HA -0.104 4.212 4.320 -0.007 0.000 0.218 62 A C 2.281 179.822 177.584 -0.073 0.000 1.169 62 A CA 1.304 53.315 52.037 -0.044 0.000 0.635 62 A CB -0.352 18.630 19.000 -0.030 0.000 0.810 62 A HN 0.242 nan 8.150 nan 0.000 0.445 63 V N -3.980 115.866 119.914 -0.113 0.000 3.514 63 V HA 0.557 4.673 4.120 -0.007 0.000 0.301 63 V C 1.095 177.004 176.094 -0.307 0.000 1.346 63 V CA 0.647 62.834 62.300 -0.187 0.000 1.156 63 V CB -0.778 30.932 31.823 -0.189 0.000 1.029 63 V HN 1.422 nan 8.190 nan 0.000 0.428 64 G N 0.511 109.179 108.800 -0.219 0.000 2.144 64 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.218 64 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.218 64 G C -0.143 174.690 174.900 -0.111 0.000 0.988 64 G CA 0.193 45.190 45.100 -0.172 0.000 0.659 64 G HN 0.699 nan 8.290 nan 0.000 0.522 65 H N 0.460 119.515 119.070 -0.025 0.000 2.702 65 H HA 0.479 5.031 4.556 -0.006 0.000 0.252 65 H C 1.611 176.918 175.328 -0.036 0.000 1.493 65 H CA -0.586 55.443 56.048 -0.031 0.000 1.273 65 H CB 0.280 30.022 29.762 -0.034 0.000 1.537 65 H HN 0.265 nan 8.280 nan 0.000 0.547 66 L N 1.820 123.092 121.223 0.082 0.000 2.492 66 L HA 0.112 4.448 4.340 -0.007 0.000 0.223 66 L C 0.621 177.496 176.870 0.008 0.000 1.132 66 L CA 0.626 55.483 54.840 0.028 0.000 0.850 66 L CB 0.453 42.518 42.059 0.010 0.000 0.966 66 L HN 0.212 nan 8.230 nan 0.000 0.454 67 L N -0.509 120.718 121.223 0.006 0.000 2.372 67 L HA 0.461 4.797 4.340 -0.007 0.000 0.274 67 L C -0.585 176.249 176.870 -0.061 0.000 0.988 67 L CA -0.058 54.766 54.840 -0.027 0.000 0.833 67 L CB 1.753 43.799 42.059 -0.022 0.000 1.236 67 L HN -0.147 nan 8.230 nan 0.000 0.410 68 S N 2.907 118.555 115.700 -0.087 0.000 2.593 68 S HA 0.939 5.405 4.470 -0.007 0.000 0.297 68 S C -0.622 173.877 174.600 -0.167 0.000 1.112 68 S CA -0.457 57.656 58.200 -0.146 0.000 1.043 68 S CB 1.871 64.966 63.200 -0.175 0.000 1.054 68 S HN 0.748 nan 8.310 nan 0.000 0.516 69 A N 1.656 124.347 122.820 -0.215 0.000 2.549 69 A HA 0.762 5.078 4.320 -0.007 0.000 0.297 69 A C -1.425 175.998 177.584 -0.270 0.000 1.061 69 A CA -0.726 51.199 52.037 -0.185 0.000 0.690 69 A CB 0.666 19.626 19.000 -0.066 0.000 1.287 69 A HN 0.646 nan 8.150 nan 0.000 0.402 70 F N 0.921 120.878 119.950 0.011 0.000 2.396 70 F HA 0.472 4.997 4.527 -0.004 0.000 0.343 70 F C 0.671 176.483 175.800 0.021 0.000 1.104 70 F CA -0.079 57.935 58.000 0.023 0.000 1.161 70 F CB 1.863 40.875 39.000 0.020 0.000 1.146 70 F HN 0.384 nan 8.300 nan 0.000 0.522 71 V N 3.976 124.021 119.914 0.220 0.000 2.376 71 V HA 0.810 4.926 4.120 -0.007 0.000 0.287 71 V C -0.548 175.632 176.094 0.143 0.000 1.015 71 V CA -0.566 61.818 62.300 0.140 0.000 0.834 71 V CB 0.796 32.662 31.823 0.072 0.000 1.001 71 V HN 0.873 nan 8.190 nan 0.000 0.428 72 A N 8.000 130.889 122.820 0.115 0.000 2.328 72 A HA 0.825 5.141 4.320 -0.007 0.000 0.284 72 A C -0.155 177.484 177.584 0.091 0.000 1.160 72 A CA -0.384 51.711 52.037 0.097 0.000 0.818 72 A CB 0.266 19.299 19.000 0.054 0.000 1.087 72 A HN 1.654 nan 8.150 nan 0.000 0.504 73 I N -0.091 120.550 120.570 0.119 0.000 2.582 73 I HA 0.802 4.968 4.170 -0.007 0.000 0.292 73 I C -0.349 175.843 176.117 0.125 0.000 1.066 73 I CA -0.481 60.890 61.300 0.118 0.000 1.053 73 I CB 2.556 40.632 38.000 0.126 0.000 1.241 73 I HN 0.493 nan 8.210 nan 0.000 0.421 74 T N 3.994 118.601 114.554 0.088 0.000 2.841 74 T HA 0.610 4.956 4.350 -0.007 0.000 0.285 74 T C -2.858 171.884 174.700 0.071 0.000 0.991 74 T CA -2.046 60.096 62.100 0.070 0.000 0.966 74 T CB 1.828 70.715 68.868 0.032 0.000 0.962 74 T HN 0.475 nan 8.240 nan 0.000 0.438 75 P HA 0.165 nan 4.420 nan 0.000 0.265 75 P C 1.121 178.448 177.300 0.044 0.000 1.193 75 P CA -0.263 62.880 63.100 0.072 0.000 0.765 75 P CB 0.487 32.237 31.700 0.083 0.000 0.823 76 L N 1.056 122.301 121.223 0.037 0.000 2.141 76 L HA -0.069 4.267 4.340 -0.007 0.000 0.209 76 L C 0.911 177.796 176.870 0.024 0.000 1.094 76 L CA 1.501 56.357 54.840 0.027 0.000 0.763 76 L CB -0.223 41.850 42.059 0.023 0.000 0.908 76 L HN 0.426 nan 8.230 nan 0.000 0.437 77 D N -0.505 119.911 120.400 0.027 0.000 2.375 77 D HA 0.172 4.808 4.640 -0.007 0.000 0.259 77 D C -1.867 174.449 176.300 0.028 0.000 1.235 77 D CA -1.765 52.249 54.000 0.023 0.000 0.924 77 D CB 1.535 42.347 40.800 0.020 0.000 1.143 77 D HN -0.090 nan 8.370 nan 0.000 0.529 78 P HA -0.044 nan 4.420 nan 0.000 0.241 78 P C 1.208 178.521 177.300 0.022 0.000 1.191 78 P CA 0.303 63.419 63.100 0.026 0.000 0.771 78 P CB 0.301 32.010 31.700 0.015 0.000 0.929 79 S N -0.687 115.023 115.700 0.018 0.000 2.383 79 S HA -0.141 4.325 4.470 -0.007 0.000 0.227 79 S C 1.177 175.788 174.600 0.018 0.000 1.026 79 S CA 0.332 58.541 58.200 0.015 0.000 0.981 79 S CB -1.220 61.986 63.200 0.012 0.000 0.818 79 S HN 0.220 nan 8.310 nan 0.000 0.472 80 Q N 3.036 122.849 119.800 0.022 0.000 2.315 80 Q HA 0.253 4.589 4.340 -0.007 0.000 0.289 80 Q C -2.418 173.600 176.000 0.031 0.000 1.044 80 Q CA -1.365 54.452 55.803 0.025 0.000 0.920 80 Q CB 0.019 28.773 28.738 0.026 0.000 1.214 80 Q HN 0.354 nan 8.270 nan 0.000 0.392 81 P HA -0.016 nan 4.420 nan 0.000 0.271 81 P C -0.962 176.366 177.300 0.047 0.000 1.218 81 P CA -0.238 62.883 63.100 0.036 0.000 0.780 81 P CB 0.562 32.279 31.700 0.028 0.000 0.901 82 D N 0.995 121.436 120.400 0.069 0.000 2.277 82 D HA 0.055 4.691 4.640 -0.007 0.000 0.249 82 D C 0.398 176.742 176.300 0.075 0.000 1.134 82 D CA 0.129 54.190 54.000 0.101 0.000 0.863 82 D CB 0.481 41.392 40.800 0.185 0.000 1.143 82 D HN 0.198 nan 8.370 nan 0.000 0.458 83 D N 2.276 122.700 120.400 0.040 0.000 2.366 83 D HA 0.088 4.724 4.640 -0.007 0.000 0.205 83 D C 1.594 177.853 176.300 -0.067 0.000 1.022 83 D CA 0.233 54.232 54.000 -0.002 0.000 0.868 83 D CB 0.515 41.317 40.800 0.003 0.000 0.953 83 D HN 0.490 nan 8.370 nan 0.000 0.514 84 A N 1.820 124.556 122.820 -0.140 0.000 1.877 84 A HA -0.103 4.213 4.320 -0.007 0.000 0.216 84 A C -0.337 177.054 177.584 -0.323 0.000 1.186 84 A CA 1.191 53.068 52.037 -0.266 0.000 0.620 84 A CB -1.420 17.346 19.000 -0.391 0.000 0.822 84 A HN 0.182 nan 8.150 nan 0.000 0.443 85 P HA -0.129 nan 4.420 nan 0.000 0.215 85 P C 1.738 178.951 177.300 -0.145 0.000 1.157 85 P CA 2.009 64.945 63.100 -0.272 0.000 0.868 85 P CB -0.151 31.417 31.700 -0.220 0.000 0.788 86 A N -0.004 122.758 122.820 -0.096 0.000 1.902 86 A HA -0.205 4.111 4.320 -0.007 0.000 0.217 86 A C 2.276 179.851 177.584 -0.015 0.000 1.181 86 A CA 1.497 53.509 52.037 -0.042 0.000 0.623 86 A CB -1.093 17.894 19.000 -0.022 0.000 0.818 86 A HN 0.057 nan 8.150 nan 0.000 0.443 87 R N -0.724 119.761 120.500 -0.025 0.000 2.096 87 R HA 0.002 4.338 4.340 -0.007 0.000 0.235 87 R C 1.601 177.887 176.300 -0.023 0.000 1.127 87 R CA 1.345 57.461 56.100 0.026 0.000 0.968 87 R CB -0.384 29.919 30.300 0.005 0.000 0.861 87 R HN 0.496 nan 8.270 nan 0.000 0.440 88 L N 0.043 121.192 121.223 -0.123 0.000 2.558 88 L HA 0.048 4.384 4.340 -0.007 0.000 0.225 88 L C 2.068 178.817 176.870 -0.201 0.000 1.128 88 L CA 0.262 54.975 54.840 -0.211 0.000 0.868 88 L CB -0.107 41.843 42.059 -0.181 0.000 1.006 88 L HN 0.161 nan 8.230 nan 0.000 0.454 89 E N 0.426 120.559 120.200 -0.112 0.000 2.209 89 E HA -0.263 4.083 4.350 -0.007 0.000 0.196 89 E C 1.950 178.528 176.600 -0.036 0.000 0.993 89 E CA 1.231 57.592 56.400 -0.066 0.000 0.819 89 E CB 0.077 29.761 29.700 -0.025 0.000 0.745 89 E HN 0.663 nan 8.360 nan 0.000 0.477 90 H N -0.729 118.317 119.070 -0.040 0.000 2.548 90 H HA 0.106 4.658 4.556 -0.006 0.000 0.265 90 H C 0.439 175.750 175.328 -0.028 0.000 0.969 90 H CA -0.099 55.931 56.048 -0.030 0.000 1.155 90 H CB -0.094 29.653 29.762 -0.025 0.000 1.394 90 H HN 0.069 nan 8.280 nan 0.000 0.570 91 I N 2.581 122.887 120.570 -0.439 0.000 2.379 91 I HA -0.028 4.138 4.170 -0.007 0.000 0.290 91 I C 0.908 176.949 176.117 -0.126 0.000 1.063 91 I CA 0.144 61.283 61.300 -0.269 0.000 1.351 91 I CB 1.191 39.015 38.000 -0.292 0.000 1.410 91 I HN 0.203 nan 8.210 nan 0.000 0.505 92 E N 3.809 123.972 120.200 -0.062 0.000 2.285 92 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 92 E C 1.341 177.905 176.600 -0.060 0.000 0.997 92 E CA 0.596 56.973 56.400 -0.039 0.000 0.845 92 E CB 0.266 29.965 29.700 -0.001 0.000 0.782 92 E HN 0.604 nan 8.360 nan 0.000 0.491 93 E N 0.618 120.770 120.200 -0.080 0.000 2.511 93 E HA -0.051 4.295 4.350 -0.007 0.000 0.196 93 E C 0.800 177.322 176.600 -0.129 0.000 1.066 93 E CA 0.110 56.436 56.400 -0.123 0.000 0.871 93 E CB -0.487 29.131 29.700 -0.136 0.000 0.863 93 E HN 0.100 nan 8.360 nan 0.000 0.520 94 V N 1.711 121.559 119.914 -0.110 0.000 2.415 94 V HA 0.034 4.150 4.120 -0.007 0.000 0.267 94 V C 1.141 177.179 176.094 -0.093 0.000 1.042 94 V CA 0.057 62.296 62.300 -0.102 0.000 1.000 94 V CB 0.858 32.621 31.823 -0.100 0.000 1.015 94 V HN 0.190 nan 8.190 nan 0.000 0.478 95 E N 4.517 124.664 120.200 -0.089 0.000 2.122 95 E HA 0.107 4.453 4.350 -0.007 0.000 0.190 95 E C 0.458 177.013 176.600 -0.074 0.000 0.977 95 E CA 0.574 56.931 56.400 -0.073 0.000 0.820 95 E CB 0.407 30.065 29.700 -0.070 0.000 0.770 95 E HN 0.762 nan 8.360 nan 0.000 0.462 96 S N -1.109 114.545 115.700 -0.078 0.000 2.556 96 S HA 0.471 4.937 4.470 -0.007 0.000 0.271 96 S C -1.656 172.836 174.600 -0.180 0.000 1.135 96 S CA -0.830 57.272 58.200 -0.163 0.000 0.858 96 S CB 2.086 65.226 63.200 -0.100 0.000 1.114 96 S HN 0.275 nan 8.310 nan 0.000 0.468 97 C N 3.070 122.151 119.300 -0.364 0.000 2.607 97 C HA 0.752 5.208 4.460 -0.007 0.000 0.350 97 C C -2.085 172.722 174.990 -0.305 0.000 1.101 97 C CA -0.468 58.428 59.018 -0.204 0.000 1.282 97 C CB -0.720 26.928 27.740 -0.153 0.000 1.825 97 C HN 0.880 nan 8.230 nan 0.000 0.460 98 Y N 3.656 124.039 120.300 0.138 0.000 2.462 98 Y HA 0.599 5.145 4.550 -0.006 0.000 0.346 98 Y C 0.614 176.646 175.900 0.221 0.000 0.976 98 Y CA -0.419 57.766 58.100 0.142 0.000 1.044 98 Y CB 2.010 40.525 38.460 0.092 0.000 1.230 98 Y HN 0.730 nan 8.280 nan 0.000 0.455 99 S N 1.448 117.350 115.700 0.336 0.000 2.646 99 S HA 0.865 5.331 4.470 -0.007 0.000 0.276 99 S C -0.916 173.702 174.600 0.029 0.000 1.222 99 S CA -0.485 57.773 58.200 0.097 0.000 1.014 99 S CB 1.684 64.860 63.200 -0.040 0.000 0.991 99 S HN 0.508 nan 8.310 nan 0.000 0.533 100 V N 0.553 120.414 119.914 -0.089 0.000 3.087 100 V HA 0.772 4.888 4.120 -0.007 0.000 0.306 100 V C -0.120 175.918 176.094 -0.094 0.000 1.187 100 V CA -0.437 61.826 62.300 -0.062 0.000 0.999 100 V CB 2.127 33.929 31.823 -0.035 0.000 1.049 100 V HN 1.373 nan 8.190 nan 0.000 0.431 101 A N 1.820 124.598 122.820 -0.071 0.000 2.269 101 A HA 1.011 5.327 4.320 -0.007 0.000 0.319 101 A C 0.680 178.226 177.584 -0.063 0.000 1.110 101 A CA 0.468 52.464 52.037 -0.067 0.000 0.847 101 A CB 1.039 20.008 19.000 -0.051 0.000 1.161 101 A HN 2.490 nan 8.150 nan 0.000 0.497 102 G N -0.215 108.552 108.800 -0.055 0.000 2.501 102 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.213 102 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.213 102 G C 0.591 175.465 174.900 -0.044 0.000 1.158 102 G CA 0.547 45.619 45.100 -0.047 0.000 1.079 102 G HN 0.808 nan 8.290 nan 0.000 0.586 103 E N 0.200 120.377 120.200 -0.038 0.000 2.102 103 E HA 0.460 4.806 4.350 -0.007 0.000 0.190 103 E C 1.846 178.429 176.600 -0.029 0.000 0.971 103 E CA 0.901 57.284 56.400 -0.029 0.000 0.821 103 E CB -0.054 29.633 29.700 -0.020 0.000 0.777 103 E HN 0.941 nan 8.360 nan 0.000 0.460 104 A N -0.172 122.630 122.820 -0.029 0.000 2.296 104 A HA 0.249 4.565 4.320 -0.007 0.000 0.264 104 A C 0.902 178.443 177.584 -0.072 0.000 1.097 104 A CA -0.026 51.998 52.037 -0.022 0.000 0.811 104 A CB 1.003 20.006 19.000 0.005 0.000 1.072 104 A HN 0.183 nan 8.150 nan 0.000 0.495 105 S N -1.406 114.235 115.700 -0.099 0.000 2.475 105 S HA 0.250 4.716 4.470 -0.007 0.000 0.224 105 S C -0.554 173.698 174.600 -0.580 0.000 1.042 105 S CA 0.674 58.665 58.200 -0.348 0.000 0.935 105 S CB -0.114 62.850 63.200 -0.394 0.000 0.801 105 S HN 0.612 nan 8.310 nan 0.000 0.509 106 Y N -0.202 120.122 120.300 0.040 0.000 2.562 106 Y HA 0.633 5.179 4.550 -0.006 0.000 0.345 106 Y C -0.594 175.354 175.900 0.080 0.000 1.045 106 Y CA -1.182 56.957 58.100 0.066 0.000 1.028 106 Y CB 1.243 39.736 38.460 0.055 0.000 1.297 106 Y HN -0.276 nan 8.280 nan 0.000 0.463 107 V N 3.735 123.824 119.914 0.291 0.000 2.555 107 V HA 0.523 4.639 4.120 -0.007 0.000 0.302 107 V C -0.573 175.720 176.094 0.332 0.000 1.038 107 V CA -0.848 61.609 62.300 0.262 0.000 0.887 107 V CB 1.672 33.596 31.823 0.167 0.000 0.991 107 V HN 0.535 nan 8.190 nan 0.000 0.434 108 L N 4.900 126.281 121.223 0.264 0.000 2.346 108 L HA 0.636 4.972 4.340 -0.007 0.000 0.274 108 L C -0.736 176.269 176.870 0.225 0.000 1.007 108 L CA -0.778 54.179 54.840 0.194 0.000 0.818 108 L CB 1.842 43.948 42.059 0.078 0.000 1.284 108 L HN 0.461 nan 8.230 nan 0.000 0.424 109 L N 3.276 124.594 121.223 0.160 0.000 2.295 109 L HA 0.705 5.041 4.340 -0.007 0.000 0.285 109 L C -0.809 176.018 176.870 -0.073 0.000 1.035 109 L CA -0.068 54.769 54.840 -0.005 0.000 0.806 109 L CB 1.678 43.731 42.059 -0.009 0.000 1.214 109 L HN 0.360 nan 8.230 nan 0.000 0.426 110 V N 5.764 125.599 119.914 -0.132 0.000 2.823 110 V HA 0.712 4.828 4.120 -0.007 0.000 0.312 110 V C -0.635 175.350 176.094 -0.182 0.000 1.072 110 V CA -0.688 61.532 62.300 -0.133 0.000 0.937 110 V CB 2.273 34.041 31.823 -0.090 0.000 1.013 110 V HN 0.837 nan 8.190 nan 0.000 0.430 111 R N 3.070 123.428 120.500 -0.237 0.000 2.686 111 R HA 0.890 5.226 4.340 -0.007 0.000 0.283 111 R C -1.773 174.305 176.300 -0.370 0.000 0.978 111 R CA -0.696 55.212 56.100 -0.320 0.000 0.897 111 R CB 2.473 32.507 30.300 -0.443 0.000 1.192 111 R HN 0.432 nan 8.270 nan 0.000 0.457 112 V N 0.353 120.146 119.914 -0.202 0.000 3.204 112 V HA 0.331 4.447 4.120 -0.007 0.000 0.298 112 V C 0.268 176.404 176.094 0.071 0.000 1.328 112 V CA -0.246 62.020 62.300 -0.056 0.000 1.035 112 V CB 2.207 33.993 31.823 -0.061 0.000 1.095 112 V HN 0.959 nan 8.190 nan 0.000 0.442 113 A N 2.054 124.930 122.820 0.093 0.000 1.929 113 A HA 0.353 4.669 4.320 -0.007 0.000 0.216 113 A C 0.878 178.483 177.584 0.035 0.000 1.176 113 A CA 1.554 53.638 52.037 0.079 0.000 0.628 113 A CB -0.176 18.858 19.000 0.056 0.000 0.816 113 A HN 1.580 nan 8.150 nan 0.000 0.444 114 S N -4.606 111.106 115.700 0.019 0.000 2.703 114 S HA 0.612 5.078 4.470 -0.007 0.000 0.273 114 S C 0.805 175.406 174.600 0.001 0.000 1.178 114 S CA 0.079 58.284 58.200 0.007 0.000 0.838 114 S CB 0.720 63.924 63.200 0.007 0.000 1.178 114 S HN 1.079 nan 8.310 nan 0.000 0.494 115 A N 1.121 123.940 122.820 -0.001 0.000 1.877 115 A HA -0.029 4.287 4.320 -0.007 0.000 0.216 115 A C 2.175 179.758 177.584 -0.001 0.000 1.186 115 A CA 1.275 53.311 52.037 -0.002 0.000 0.620 115 A CB -0.847 18.152 19.000 -0.001 0.000 0.822 115 A HN 0.666 nan 8.150 nan 0.000 0.443 116 R N -0.475 120.026 120.500 0.000 0.000 2.115 116 R HA -0.030 4.306 4.340 -0.007 0.000 0.230 116 R C 2.337 178.637 176.300 0.001 0.000 1.111 116 R CA 1.284 57.385 56.100 0.001 0.000 0.976 116 R CB -0.992 29.309 30.300 0.002 0.000 0.870 116 R HN 0.542 nan 8.270 nan 0.000 0.445 117 A N 1.011 123.832 122.820 0.001 0.000 1.969 117 A HA -0.116 4.200 4.320 -0.007 0.000 0.218 117 A C 2.151 179.731 177.584 -0.007 0.000 1.169 117 A CA 0.784 52.822 52.037 0.000 0.000 0.635 117 A CB -0.359 18.646 19.000 0.008 0.000 0.810 117 A HN 0.198 nan 8.150 nan 0.000 0.445 118 L N 0.689 121.906 121.223 -0.010 0.000 2.017 118 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 118 L C 2.450 179.314 176.870 -0.010 0.000 1.073 118 L CA 2.770 57.601 54.840 -0.016 0.000 0.745 118 L CB -0.636 41.413 42.059 -0.016 0.000 0.894 118 L HN 0.676 nan 8.230 nan 0.000 0.432 119 E N -1.154 119.042 120.200 -0.005 0.000 2.110 119 E HA -0.296 4.050 4.350 -0.007 0.000 0.193 119 E C 1.787 178.385 176.600 -0.003 0.000 0.988 119 E CA 1.645 58.044 56.400 -0.002 0.000 0.804 119 E CB -0.432 29.268 29.700 0.000 0.000 0.745 119 E HN 0.652 nan 8.360 nan 0.000 0.458 120 D N -0.141 120.257 120.400 -0.003 0.000 2.123 120 D HA -0.146 4.490 4.640 -0.007 0.000 0.200 120 D C 1.989 178.285 176.300 -0.007 0.000 0.976 120 D CA 0.880 54.878 54.000 -0.003 0.000 0.831 120 D CB -0.071 40.729 40.800 -0.000 0.000 0.974 120 D HN 0.234 nan 8.370 nan 0.000 0.469 121 L N 0.358 121.573 121.223 -0.013 0.000 2.043 121 L HA -0.132 4.204 4.340 -0.007 0.000 0.212 121 L C 2.039 178.896 176.870 -0.022 0.000 1.075 121 L CA 1.533 56.359 54.840 -0.024 0.000 0.752 121 L CB -0.485 41.553 42.059 -0.035 0.000 0.891 121 L HN 0.214 nan 8.230 nan 0.000 0.432 122 L N -1.294 119.921 121.223 -0.014 0.000 2.046 122 L HA -0.252 4.084 4.340 -0.007 0.000 0.208 122 L C 2.619 179.486 176.870 -0.005 0.000 1.077 122 L CA 1.445 56.281 54.840 -0.008 0.000 0.747 122 L CB -0.657 41.401 42.059 -0.001 0.000 0.896 122 L HN 0.375 nan 8.230 nan 0.000 0.432 123 Q N -0.123 119.676 119.800 -0.003 0.000 2.096 123 Q HA -0.239 4.097 4.340 -0.007 0.000 0.204 123 Q C 2.329 178.328 176.000 -0.002 0.000 0.982 123 Q CA 1.575 57.378 55.803 0.000 0.000 0.850 123 Q CB -0.249 28.490 28.738 0.002 0.000 0.901 123 Q HN 0.468 nan 8.270 nan 0.000 0.422 124 R N 0.295 120.791 120.500 -0.007 0.000 2.081 124 R HA -0.105 4.231 4.340 -0.007 0.000 0.235 124 R C 2.262 178.548 176.300 -0.022 0.000 1.131 124 R CA 1.305 57.399 56.100 -0.010 0.000 0.960 124 R CB -0.334 29.956 30.300 -0.017 0.000 0.856 124 R HN 0.280 nan 8.270 nan 0.000 0.436 125 I N 0.459 121.011 120.570 -0.030 0.000 2.252 125 I HA -0.253 3.913 4.170 -0.007 0.000 0.245 125 I C 2.412 178.520 176.117 -0.016 0.000 1.102 125 I CA 1.289 62.567 61.300 -0.036 0.000 1.385 125 I CB -0.204 37.777 38.000 -0.033 0.000 1.064 125 I HN 0.119 nan 8.210 nan 0.000 0.414 126 R N -0.063 120.435 120.500 -0.004 0.000 2.091 126 R HA -0.193 4.143 4.340 -0.007 0.000 0.238 126 R C 2.443 178.747 176.300 0.007 0.000 1.136 126 R CA 2.084 58.187 56.100 0.006 0.000 0.959 126 R CB -0.795 29.510 30.300 0.009 0.000 0.856 126 R HN 0.427 nan 8.270 nan 0.000 0.437 127 T N -0.918 113.640 114.554 0.006 0.000 2.851 127 T HA -0.123 4.223 4.350 -0.007 0.000 0.262 127 T C 2.092 176.802 174.700 0.015 0.000 1.043 127 T CA 1.797 63.904 62.100 0.012 0.000 1.140 127 T CB -0.224 68.653 68.868 0.014 0.000 0.872 127 T HN 0.350 nan 8.240 nan 0.000 0.446 128 T N -0.223 114.339 114.554 0.013 0.000 2.904 128 T HA 0.284 4.630 4.350 -0.007 0.000 0.267 128 T C 1.917 176.622 174.700 0.009 0.000 1.059 128 T CA 1.320 63.435 62.100 0.026 0.000 1.137 128 T CB -0.579 68.320 68.868 0.051 0.000 0.879 128 T HN 0.450 nan 8.240 nan 0.000 0.467 129 A N 0.565 123.380 122.820 -0.009 0.000 2.252 129 A HA 0.366 4.682 4.320 -0.007 0.000 0.213 129 A C 0.956 178.545 177.584 0.008 0.000 1.188 129 A CA 0.419 52.447 52.037 -0.015 0.000 0.863 129 A CB -0.503 18.472 19.000 -0.042 0.000 0.893 129 A HN 0.734 nan 8.150 nan 0.000 0.495 130 N N -0.607 118.101 118.700 0.013 0.000 2.725 130 N HA -0.137 4.599 4.740 -0.007 0.000 0.256 130 N C -1.145 174.382 175.510 0.028 0.000 1.087 130 N CA 0.462 53.525 53.050 0.020 0.000 0.690 130 N CB -0.837 37.663 38.487 0.021 0.000 0.891 130 N HN 0.216 nan 8.380 nan 0.000 0.553 131 V N 1.581 121.511 119.914 0.028 0.000 3.049 131 V HA 0.536 4.652 4.120 -0.007 0.000 0.309 131 V C -0.094 176.019 176.094 0.033 0.000 1.148 131 V CA -0.888 61.436 62.300 0.039 0.000 0.990 131 V CB 2.128 33.978 31.823 0.045 0.000 1.039 131 V HN 0.357 nan 8.190 nan 0.000 0.430 132 R N 1.295 121.816 120.500 0.036 0.000 2.532 132 R HA 0.749 5.085 4.340 -0.007 0.000 0.272 132 R C -0.575 175.747 176.300 0.037 0.000 1.032 132 R CA -0.436 55.682 56.100 0.030 0.000 1.089 132 R CB 1.024 31.339 30.300 0.025 0.000 1.098 132 R HN 0.704 nan 8.270 nan 0.000 0.526 133 T N -1.119 113.454 114.554 0.031 0.000 2.885 133 T HA 0.481 4.827 4.350 -0.007 0.000 0.285 133 T C -0.417 174.304 174.700 0.035 0.000 1.019 133 T CA -1.115 61.007 62.100 0.036 0.000 1.010 133 T CB 2.014 70.900 68.868 0.029 0.000 1.022 133 T HN 0.712 nan 8.240 nan 0.000 0.466 134 R N 1.459 121.985 120.500 0.043 0.000 2.502 134 R HA 0.564 4.900 4.340 -0.007 0.000 0.300 134 R C -1.318 175.015 176.300 0.054 0.000 0.984 134 R CA -0.452 55.672 56.100 0.040 0.000 0.882 134 R CB 1.629 31.948 30.300 0.032 0.000 1.180 134 R HN 0.758 nan 8.270 nan 0.000 0.444 135 S N 1.829 117.559 115.700 0.050 0.000 2.475 135 S HA 0.477 4.943 4.470 -0.007 0.000 0.298 135 S C -0.887 173.756 174.600 0.072 0.000 1.119 135 S CA -0.459 57.778 58.200 0.062 0.000 1.085 135 S CB 2.013 65.237 63.200 0.039 0.000 1.028 135 S HN 0.563 nan 8.310 nan 0.000 0.489 136 T N 3.572 118.192 114.554 0.110 0.000 2.906 136 T HA 0.340 4.686 4.350 -0.007 0.000 0.302 136 T C -0.350 174.421 174.700 0.119 0.000 1.002 136 T CA -0.528 61.648 62.100 0.126 0.000 0.988 136 T CB 0.337 69.311 68.868 0.177 0.000 0.972 136 T HN 0.327 nan 8.240 nan 0.000 0.447 137 I N 3.622 124.230 120.570 0.064 0.000 2.496 137 I HA 0.248 4.414 4.170 -0.007 0.000 0.285 137 I C 0.679 176.814 176.117 0.030 0.000 1.080 137 I CA -1.097 60.215 61.300 0.021 0.000 1.404 137 I CB 0.182 38.188 38.000 0.010 0.000 1.403 137 I HN 0.611 nan 8.210 nan 0.000 0.539 138 I N 6.952 127.506 120.570 -0.026 0.000 2.416 138 I HA 0.055 4.221 4.170 -0.007 0.000 0.288 138 I C 1.224 177.328 176.117 -0.023 0.000 1.051 138 I CA -0.041 61.245 61.300 -0.024 0.000 1.375 138 I CB 0.771 38.697 38.000 -0.123 0.000 1.407 138 I HN 0.504 nan 8.210 nan 0.000 0.516 139 L N 4.773 125.996 121.223 0.001 0.000 2.253 139 L HA 0.204 4.540 4.340 -0.007 0.000 0.205 139 L C 0.432 177.262 176.870 -0.066 0.000 1.078 139 L CA 0.493 55.324 54.840 -0.015 0.000 0.805 139 L CB -0.128 41.941 42.059 0.018 0.000 0.963 139 L HN 0.640 nan 8.230 nan 0.000 0.459 140 N N -1.493 117.150 118.700 -0.095 0.000 2.446 140 N HA 0.188 4.924 4.740 -0.007 0.000 0.272 140 N C -1.244 174.108 175.510 -0.263 0.000 1.127 140 N CA -0.275 52.617 53.050 -0.263 0.000 0.896 140 N CB 1.858 40.036 38.487 -0.515 0.000 1.658 140 N HN -0.260 nan 8.380 nan 0.000 0.483 141 T N 3.766 118.157 114.554 -0.270 0.000 2.762 141 T HA 0.290 4.636 4.350 -0.007 0.000 0.303 141 T C 0.868 175.403 174.700 -0.275 0.000 0.977 141 T CA -0.154 61.839 62.100 -0.177 0.000 0.961 141 T CB -0.073 68.740 68.868 -0.090 0.000 0.944 141 T HN 0.390 nan 8.240 nan 0.000 0.481 142 F N 1.889 121.754 119.950 -0.142 0.000 2.163 142 F HA 0.133 4.656 4.527 -0.008 0.000 0.297 142 F C 0.572 176.367 175.800 -0.008 0.000 1.094 142 F CA 0.496 58.417 58.000 -0.132 0.000 1.290 142 F CB 0.024 38.864 39.000 -0.267 0.000 1.017 142 F HN 0.629 nan 8.300 nan 0.000 0.483 143 Y N -2.971 117.451 120.300 0.203 0.000 2.620 143 Y HA 0.560 5.107 4.550 -0.005 0.000 0.331 143 Y C -0.660 175.302 175.900 0.104 0.000 1.173 143 Y CA -2.055 56.117 58.100 0.119 0.000 1.076 143 Y CB 0.717 39.241 38.460 0.106 0.000 1.336 143 Y HN -0.174 nan 8.280 nan 0.000 0.459 144 S N -0.640 115.206 115.700 0.243 0.000 2.596 144 S HA 0.508 4.974 4.470 -0.007 0.000 0.270 144 S C -1.142 173.554 174.600 0.161 0.000 1.155 144 S CA -0.615 57.686 58.200 0.168 0.000 0.827 144 S CB 1.899 65.159 63.200 0.101 0.000 1.130 144 S HN 0.913 nan 8.310 nan 0.000 0.467 145 D N 0.665 121.148 120.400 0.138 0.000 2.751 145 D HA -0.153 4.483 4.640 -0.007 0.000 0.233 145 D C 0.072 176.440 176.300 0.114 0.000 1.149 145 D CA 1.174 55.244 54.000 0.116 0.000 0.682 145 D CB -0.802 40.055 40.800 0.094 0.000 1.068 145 D HN 0.774 nan 8.370 nan 0.000 0.429 146 R N 0.864 121.444 120.500 0.133 0.000 2.608 146 R HA 0.181 4.517 4.340 -0.007 0.000 0.277 146 R C -0.118 176.246 176.300 0.107 0.000 1.341 146 R CA -0.295 55.869 56.100 0.106 0.000 1.199 146 R CB 0.319 30.672 30.300 0.089 0.000 1.156 146 R HN 0.104 nan 8.270 nan 0.000 0.558 147 Q N 2.812 122.671 119.800 0.099 0.000 2.313 147 Q HA 0.011 4.347 4.340 -0.007 0.000 0.266 147 Q C -0.705 175.379 176.000 0.139 0.000 0.989 147 Q CA 0.135 56.000 55.803 0.103 0.000 0.890 147 Q CB 0.764 29.543 28.738 0.069 0.000 1.200 147 Q HN 0.542 nan 8.270 nan 0.000 0.396 148 H N 2.317 121.402 119.070 0.026 0.000 2.539 148 H HA 0.434 4.986 4.556 -0.007 0.000 0.332 148 H C -1.559 173.778 175.328 0.016 0.000 1.031 148 H CA -0.865 55.194 56.048 0.018 0.000 1.206 148 H CB 0.504 30.277 29.762 0.017 0.000 1.446 148 H HN 0.492 nan 8.280 nan 0.000 0.496 149 I N 8.857 129.277 120.570 -0.250 0.000 2.359 149 I HA 0.269 4.435 4.170 -0.007 0.000 0.284 149 I C -1.876 174.023 176.117 -0.363 0.000 1.018 149 I CA -1.546 59.592 61.300 -0.269 0.000 1.173 149 I CB 1.204 39.150 38.000 -0.090 0.000 1.326 149 I HN 0.623 nan 8.210 nan 0.000 0.462 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.945 63.100 -0.259 0.000 0.800 150 P CB 0.000 31.567 31.700 -0.222 0.000 0.726