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 2vc0_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA 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 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 2.761 123.980 121.223 -0.005 0.000 2.272 5 L HA 0.326 4.662 4.340 -0.006 0.000 0.284 5 L C 0.065 176.931 176.870 -0.006 0.000 1.045 5 L CA -0.423 54.413 54.840 -0.006 0.000 0.842 5 L CB 0.840 42.893 42.059 -0.011 0.000 1.224 5 L HN 0.805 nan 8.230 nan 0.000 0.430 6 D N 0.754 121.152 120.400 -0.003 0.000 2.398 6 D HA 0.011 4.647 4.640 -0.006 0.000 0.247 6 D C 0.548 176.846 176.300 -0.003 0.000 1.227 6 D CA -0.412 53.587 54.000 -0.002 0.000 0.980 6 D CB 1.060 41.860 40.800 -0.000 0.000 1.106 6 D HN 0.287 nan 8.370 nan 0.000 0.493 7 D N -0.786 119.613 120.400 -0.002 0.000 2.144 7 D HA -0.102 4.535 4.640 -0.006 0.000 0.199 7 D C 1.890 178.189 176.300 -0.000 0.000 0.984 7 D CA 0.874 54.873 54.000 -0.002 0.000 0.834 7 D CB -0.019 40.781 40.800 -0.001 0.000 0.955 7 D HN 0.322 nan 8.370 nan 0.000 0.465 8 I N 1.236 121.807 120.570 0.002 0.000 2.142 8 I HA -0.211 3.955 4.170 -0.006 0.000 0.240 8 I C 1.693 177.814 176.117 0.006 0.000 1.078 8 I CA 1.343 62.645 61.300 0.004 0.000 1.343 8 I CB -1.037 36.966 38.000 0.005 0.000 1.046 8 I HN 0.039 nan 8.210 nan 0.000 0.405 9 D N 0.772 121.175 120.400 0.005 0.000 2.133 9 D HA -0.193 4.444 4.640 -0.006 0.000 0.195 9 D C 2.353 178.654 176.300 0.002 0.000 0.997 9 D CA 1.190 55.194 54.000 0.005 0.000 0.840 9 D CB -0.232 40.569 40.800 0.003 0.000 0.947 9 D HN 0.331 nan 8.370 nan 0.000 0.452 10 R N 0.114 120.612 120.500 -0.004 0.000 2.083 10 R HA -0.099 4.237 4.340 -0.006 0.000 0.237 10 R C 2.626 178.924 176.300 -0.003 0.000 1.137 10 R CA 0.885 56.979 56.100 -0.009 0.000 0.951 10 R CB -0.374 29.917 30.300 -0.015 0.000 0.851 10 R HN 0.227 nan 8.270 nan 0.000 0.434 11 I N 0.884 121.455 120.570 0.002 0.000 2.163 11 I HA -0.335 3.832 4.170 -0.006 0.000 0.243 11 I C 2.198 178.324 176.117 0.014 0.000 1.085 11 I CA 1.415 62.719 61.300 0.007 0.000 1.347 11 I CB -0.346 37.659 38.000 0.008 0.000 1.044 11 I HN 0.143 nan 8.210 nan 0.000 0.408 12 L N 0.207 121.439 121.223 0.016 0.000 1.989 12 L HA -0.211 4.126 4.340 -0.006 0.000 0.211 12 L C 2.711 179.601 176.870 0.033 0.000 1.071 12 L CA 1.716 56.571 54.840 0.026 0.000 0.749 12 L CB -0.998 41.079 42.059 0.029 0.000 0.890 12 L HN 0.281 nan 8.230 nan 0.000 0.431 13 V N -2.333 117.595 119.914 0.023 0.000 2.515 13 V HA -0.199 3.918 4.120 -0.006 0.000 0.250 13 V C 2.584 178.691 176.094 0.020 0.000 1.058 13 V CA 1.522 63.834 62.300 0.021 0.000 1.064 13 V CB -0.794 31.030 31.823 0.002 0.000 0.675 13 V HN 0.412 nan 8.190 nan 0.000 0.461 14 R N 0.080 120.588 120.500 0.013 0.000 2.070 14 R HA -0.141 4.196 4.340 -0.006 0.000 0.233 14 R C 2.486 178.804 176.300 0.029 0.000 1.137 14 R CA 1.902 58.011 56.100 0.016 0.000 0.945 14 R CB -0.287 30.017 30.300 0.008 0.000 0.845 14 R HN 0.563 nan 8.270 nan 0.000 0.430 15 E N 0.842 121.060 120.200 0.030 0.000 2.097 15 E HA -0.216 4.131 4.350 -0.006 0.000 0.196 15 E C 2.076 178.706 176.600 0.050 0.000 1.000 15 E CA 1.224 57.645 56.400 0.036 0.000 0.804 15 E CB -0.253 29.465 29.700 0.031 0.000 0.740 15 E HN 0.429 nan 8.360 nan 0.000 0.454 16 L N 0.132 121.395 121.223 0.065 0.000 2.313 16 L HA -0.004 4.332 4.340 -0.006 0.000 0.214 16 L C 2.413 179.341 176.870 0.097 0.000 1.119 16 L CA 0.636 55.539 54.840 0.105 0.000 0.809 16 L CB -0.353 41.805 42.059 0.166 0.000 0.933 16 L HN 0.026 nan 8.230 nan 0.000 0.449 17 A N 0.309 123.167 122.820 0.063 0.000 1.873 17 A HA -0.124 4.193 4.320 -0.006 0.000 0.215 17 A C 2.526 180.145 177.584 0.058 0.000 1.186 17 A CA 1.711 53.780 52.037 0.053 0.000 0.616 17 A CB -0.587 18.437 19.000 0.040 0.000 0.823 17 A HN 0.359 nan 8.150 nan 0.000 0.442 18 A N -1.341 121.510 122.820 0.052 0.000 1.929 18 A HA 0.105 4.421 4.320 -0.006 0.000 0.216 18 A C 0.826 178.439 177.584 0.049 0.000 1.176 18 A CA 1.564 53.629 52.037 0.047 0.000 0.628 18 A CB -0.065 18.958 19.000 0.038 0.000 0.816 18 A HN 0.418 nan 8.150 nan 0.000 0.444 19 D N -2.015 118.417 120.400 0.054 0.000 2.386 19 D HA 0.431 5.068 4.640 -0.006 0.000 0.247 19 D C 0.642 176.983 176.300 0.068 0.000 1.336 19 D CA 0.222 54.253 54.000 0.052 0.000 0.976 19 D CB 0.896 41.716 40.800 0.034 0.000 1.257 19 D HN 0.009 nan 8.370 nan 0.000 0.570 20 G N 2.413 111.268 108.800 0.092 0.000 2.848 20 G HA2 -0.075 3.881 3.960 -0.006 0.000 0.208 20 G HA3 -0.075 3.881 3.960 -0.006 0.000 0.208 20 G C 1.138 176.062 174.900 0.040 0.000 1.152 20 G CA -0.007 45.188 45.100 0.158 0.000 0.789 20 G HN 0.403 nan 8.290 nan 0.000 0.531 21 R N -0.260 120.245 120.500 0.008 0.000 2.508 21 R HA 0.386 4.722 4.340 -0.006 0.000 0.300 21 R C 1.003 177.284 176.300 -0.032 0.000 0.970 21 R CA -0.058 56.017 56.100 -0.040 0.000 1.102 21 R CB 0.587 30.873 30.300 -0.024 0.000 1.246 21 R HN 0.222 nan 8.270 nan 0.000 0.539 22 A N 1.916 124.731 122.820 -0.009 0.000 2.610 22 A HA -0.094 4.222 4.320 -0.006 0.000 0.250 22 A C 0.594 178.162 177.584 -0.027 0.000 0.978 22 A CA 0.772 52.805 52.037 -0.006 0.000 0.827 22 A CB -0.185 nan 19.000 nan 0.000 0.867 22 A HN 0.354 nan 8.150 nan 0.000 0.495 23 T N 1.572 116.113 114.554 -0.022 0.000 2.899 23 T HA 0.438 4.784 4.350 -0.006 0.000 0.284 23 T C 1.311 175.999 174.700 -0.020 0.000 1.004 23 T CA -0.855 61.227 62.100 -0.029 0.000 1.043 23 T CB 0.589 69.442 68.868 -0.025 0.000 1.013 23 T HN 0.316 nan 8.240 nan 0.000 0.518 24 L N 1.858 123.067 121.223 -0.023 0.000 1.997 24 L HA -0.183 4.153 4.340 -0.006 0.000 0.216 24 L C 3.065 179.931 176.870 -0.007 0.000 1.074 24 L CA 2.518 57.350 54.840 -0.014 0.000 0.763 24 L CB -2.059 39.991 42.059 -0.015 0.000 0.890 24 L HN 1.019 nan 8.230 nan 0.000 0.434 25 S N -1.173 114.522 115.700 -0.008 0.000 2.365 25 S HA -0.224 4.243 4.470 -0.006 0.000 0.225 25 S C 1.729 176.327 174.600 -0.002 0.000 1.039 25 S CA 1.272 59.470 58.200 -0.005 0.000 1.033 25 S CB -0.574 62.623 63.200 -0.005 0.000 0.887 25 S HN 0.476 nan 8.310 nan 0.000 0.447 26 E N 1.772 121.970 120.200 -0.003 0.000 2.058 26 E HA -0.088 4.259 4.350 -0.006 0.000 0.194 26 E C 2.250 178.852 176.600 0.003 0.000 0.997 26 E CA 1.255 57.655 56.400 0.000 0.000 0.801 26 E CB -0.562 29.138 29.700 0.000 0.000 0.746 26 E HN 0.572 nan 8.360 nan 0.000 0.450 27 L N 0.586 121.811 121.223 0.004 0.000 1.994 27 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 27 L C 2.719 179.593 176.870 0.007 0.000 1.071 27 L CA 1.163 56.008 54.840 0.008 0.000 0.745 27 L CB -0.768 41.298 42.059 0.011 0.000 0.892 27 L HN 0.058 nan 8.230 nan 0.000 0.431 28 A N 0.312 123.135 122.820 0.005 0.000 1.903 28 A HA -0.318 3.998 4.320 -0.006 0.000 0.219 28 A C 2.454 180.041 177.584 0.004 0.000 1.191 28 A CA 2.921 54.960 52.037 0.004 0.000 0.638 28 A CB -1.200 17.802 19.000 0.002 0.000 0.823 28 A HN 0.537 nan 8.150 nan 0.000 0.451 29 T N -2.661 111.894 114.554 0.003 0.000 3.023 29 T HA -0.019 4.328 4.350 -0.006 0.000 0.266 29 T C 1.883 176.585 174.700 0.004 0.000 1.093 29 T CA 1.069 63.171 62.100 0.003 0.000 1.129 29 T CB -0.293 68.577 68.868 0.002 0.000 0.899 29 T HN 0.526 nan 8.240 nan 0.000 0.491 30 R N 0.695 121.199 120.500 0.006 0.000 2.075 30 R HA 0.220 4.557 4.340 -0.006 0.000 0.232 30 R C 2.635 178.939 176.300 0.007 0.000 1.126 30 R CA 1.302 57.406 56.100 0.007 0.000 0.963 30 R CB -0.409 29.896 30.300 0.009 0.000 0.858 30 R HN 0.493 nan 8.270 nan 0.000 0.435 31 A N 0.148 122.972 122.820 0.007 0.000 2.251 31 A HA 0.216 4.533 4.320 -0.006 0.000 0.209 31 A C 1.086 178.673 177.584 0.006 0.000 1.187 31 A CA 0.582 52.623 52.037 0.007 0.000 0.823 31 A CB -0.017 18.988 19.000 0.008 0.000 0.846 31 A HN 0.433 nan 8.150 nan 0.000 0.486 32 G N -0.595 108.208 108.800 0.005 0.000 2.314 32 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.292 32 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.292 32 G C -0.162 174.741 174.900 0.004 0.000 1.059 32 G CA 0.760 45.862 45.100 0.004 0.000 0.982 32 G HN 0.511 nan 8.290 nan 0.000 0.505 33 L N -0.596 120.630 121.223 0.004 0.000 2.277 33 L HA 0.766 5.102 4.340 -0.006 0.000 0.254 33 L C 1.083 177.954 176.870 0.003 0.000 1.044 33 L CA -0.705 54.137 54.840 0.004 0.000 0.842 33 L CB 1.837 43.899 42.059 0.005 0.000 1.422 33 L HN 0.383 nan 8.230 nan 0.000 0.422 34 S N -0.786 114.915 115.700 0.003 0.000 2.603 34 S HA 0.200 4.666 4.470 -0.006 0.000 0.268 34 S C 0.885 175.486 174.600 0.002 0.000 1.317 34 S CA -0.737 57.464 58.200 0.002 0.000 1.012 34 S CB 1.429 64.630 63.200 0.002 0.000 0.926 34 S HN 0.333 nan 8.310 nan 0.000 0.539 35 V N 2.349 122.264 119.914 0.001 0.000 2.490 35 V HA -0.134 3.982 4.120 -0.006 0.000 0.250 35 V C 2.704 178.798 176.094 0.001 0.000 1.061 35 V CA 2.276 64.576 62.300 -0.000 0.000 1.064 35 V CB -1.236 30.585 31.823 -0.002 0.000 0.670 35 V HN 0.971 nan 8.190 nan 0.000 0.461 36 S N 0.081 115.782 115.700 0.001 0.000 2.383 36 S HA -0.114 4.352 4.470 -0.006 0.000 0.227 36 S C 2.194 176.797 174.600 0.004 0.000 1.026 36 S CA 1.286 59.487 58.200 0.002 0.000 0.981 36 S CB -0.337 62.864 63.200 0.002 0.000 0.818 36 S HN 0.659 nan 8.310 nan 0.000 0.472 37 A N 0.968 123.791 122.820 0.004 0.000 1.898 37 A HA 0.002 4.319 4.320 -0.006 0.000 0.216 37 A C 2.306 179.895 177.584 0.008 0.000 1.181 37 A CA 1.176 53.216 52.037 0.006 0.000 0.620 37 A CB -0.820 18.183 19.000 0.005 0.000 0.819 37 A HN 0.327 nan 8.150 nan 0.000 0.442 38 V N 0.075 119.994 119.914 0.008 0.000 2.295 38 V HA -0.337 3.779 4.120 -0.006 0.000 0.246 38 V C 2.760 178.862 176.094 0.013 0.000 1.049 38 V CA 2.441 64.747 62.300 0.011 0.000 1.024 38 V CB -0.745 31.083 31.823 0.008 0.000 0.648 38 V HN 0.806 nan 8.190 nan 0.000 0.447 39 Q N -0.459 119.346 119.800 0.009 0.000 2.096 39 Q HA -0.235 4.102 4.340 -0.006 0.000 0.204 39 Q C 2.435 178.444 176.000 0.015 0.000 0.982 39 Q CA 2.280 58.089 55.803 0.010 0.000 0.850 39 Q CB -0.269 28.471 28.738 0.004 0.000 0.901 39 Q HN 0.604 nan 8.270 nan 0.000 0.422 40 S N -0.519 115.189 115.700 0.013 0.000 2.355 40 S HA -0.110 4.357 4.470 -0.006 0.000 0.222 40 S C 1.932 176.542 174.600 0.017 0.000 1.031 40 S CA 0.709 58.917 58.200 0.014 0.000 0.993 40 S CB -0.136 63.069 63.200 0.010 0.000 0.859 40 S HN 0.369 nan 8.310 nan 0.000 0.453 41 R N 0.810 121.320 120.500 0.017 0.000 2.096 41 R HA -0.057 4.279 4.340 -0.006 0.000 0.240 41 R C 2.344 178.661 176.300 0.028 0.000 1.139 41 R CA 1.487 57.598 56.100 0.019 0.000 0.952 41 R CB -1.592 28.719 30.300 0.017 0.000 0.854 41 R HN 0.422 nan 8.270 nan 0.000 0.436 42 V N 1.299 121.234 119.914 0.036 0.000 2.255 42 V HA -0.271 3.845 4.120 -0.006 0.000 0.247 42 V C 2.553 178.683 176.094 0.060 0.000 1.051 42 V CA 1.912 64.246 62.300 0.057 0.000 1.018 42 V CB -0.529 31.334 31.823 0.067 0.000 0.641 42 V HN 0.316 nan 8.190 nan 0.000 0.445 43 R N -0.689 119.839 120.500 0.047 0.000 2.133 43 R HA -0.206 4.131 4.340 -0.006 0.000 0.247 43 R C 2.573 178.893 176.300 0.033 0.000 1.151 43 R CA 1.775 57.901 56.100 0.042 0.000 0.971 43 R CB -0.357 29.961 30.300 0.030 0.000 0.866 43 R HN 0.419 nan 8.270 nan 0.000 0.447 44 R N 0.157 120.673 120.500 0.026 0.000 2.062 44 R HA -0.084 4.253 4.340 -0.006 0.000 0.229 44 R C 1.999 178.309 176.300 0.017 0.000 1.128 44 R CA 0.917 57.029 56.100 0.019 0.000 0.960 44 R CB -0.176 30.133 30.300 0.014 0.000 0.855 44 R HN 0.078 nan 8.270 nan 0.000 0.432 45 L N 1.762 122.997 121.223 0.020 0.000 2.051 45 L HA -0.241 4.096 4.340 -0.006 0.000 0.214 45 L C 1.988 178.864 176.870 0.009 0.000 1.076 45 L CA 1.856 56.705 54.840 0.015 0.000 0.758 45 L CB -0.846 41.228 42.059 0.025 0.000 0.890 45 L HN 0.259 nan 8.230 nan 0.000 0.433 46 E N -1.396 118.820 120.200 0.026 0.000 2.150 46 E HA -0.145 4.202 4.350 -0.006 0.000 0.193 46 E C 2.135 178.741 176.600 0.010 0.000 0.985 46 E CA 1.306 57.718 56.400 0.019 0.000 0.814 46 E CB -0.049 29.686 29.700 0.058 0.000 0.752 46 E HN 0.627 nan 8.360 nan 0.000 0.466 47 S N 0.218 115.926 115.700 0.013 0.000 2.470 47 S HA 0.077 4.544 4.470 -0.006 0.000 0.222 47 S C 1.139 175.742 174.600 0.004 0.000 1.024 47 S CA -0.366 57.840 58.200 0.010 0.000 0.931 47 S CB 0.119 63.327 63.200 0.013 0.000 0.791 47 S HN -0.018 nan 8.310 nan 0.000 0.513 48 R N 0.630 121.132 120.500 0.003 0.000 2.747 48 R HA 0.391 4.728 4.340 -0.006 0.000 0.278 48 R C 0.921 177.217 176.300 -0.006 0.000 1.153 48 R CA 0.362 56.462 56.100 -0.001 0.000 1.206 48 R CB -0.223 30.077 30.300 -0.001 0.000 1.161 48 R HN 0.361 nan 8.270 nan 0.000 0.589 49 G N -0.075 108.720 108.800 -0.009 0.000 3.814 49 G HA2 0.236 4.193 3.960 -0.006 0.000 0.293 49 G HA3 0.236 4.193 3.960 -0.006 0.000 0.293 49 G C 0.874 175.759 174.900 -0.024 0.000 1.243 49 G CA -0.389 44.701 45.100 -0.017 0.000 1.053 49 G HN 0.260 nan 8.290 nan 0.000 0.562 50 V N -0.017 119.883 119.914 -0.023 0.000 2.379 50 V HA -0.052 4.065 4.120 -0.006 0.000 0.245 50 V C 1.299 177.364 176.094 -0.049 0.000 1.044 50 V CA 1.009 63.293 62.300 -0.027 0.000 1.036 50 V CB -0.129 31.684 31.823 -0.017 0.000 0.664 50 V HN 0.164 nan 8.190 nan 0.000 0.453 51 V N 0.556 120.429 119.914 -0.068 0.000 2.350 51 V HA 0.230 4.346 4.120 -0.006 0.000 0.276 51 V C 0.681 176.675 176.094 -0.166 0.000 1.028 51 V CA -0.122 62.093 62.300 -0.143 0.000 0.860 51 V CB 1.235 32.953 31.823 -0.174 0.000 0.990 51 V HN 0.395 nan 8.190 nan 0.000 0.453 52 Q N 3.075 122.767 119.800 -0.180 0.000 2.376 52 Q HA 0.417 4.754 4.340 -0.006 0.000 0.206 52 Q C 0.982 176.880 176.000 -0.170 0.000 0.921 52 Q CA 0.722 56.447 55.803 -0.130 0.000 0.911 52 Q CB 0.928 29.614 28.738 -0.087 0.000 1.032 52 Q HN 1.007 nan 8.270 nan 0.000 0.510 53 G N -0.972 107.630 108.800 -0.330 0.000 2.333 53 G HA2 0.212 4.169 3.960 -0.006 0.000 0.288 53 G HA3 0.212 4.169 3.960 -0.006 0.000 0.288 53 G C -2.127 172.409 174.900 -0.606 0.000 1.286 53 G CA -0.981 43.907 45.100 -0.353 0.000 0.865 53 G HN 0.048 nan 8.290 nan 0.000 0.506 54 Y N -0.121 120.184 120.300 0.010 0.000 2.492 54 Y HA 0.761 5.308 4.550 -0.005 0.000 0.346 54 Y C 0.563 176.470 175.900 0.012 0.000 0.997 54 Y CA 0.160 58.267 58.100 0.012 0.000 1.025 54 Y CB 2.441 40.907 38.460 0.010 0.000 1.263 54 Y HN 1.247 nan 8.280 nan 0.000 0.454 55 S N 1.216 117.012 115.700 0.160 0.000 2.536 55 S HA 0.803 5.270 4.470 -0.006 0.000 0.271 55 S C -0.873 173.776 174.600 0.082 0.000 1.134 55 S CA -0.756 57.501 58.200 0.095 0.000 0.897 55 S CB 0.948 64.181 63.200 0.055 0.000 1.094 55 S HN 0.909 nan 8.310 nan 0.000 0.473 56 A N 1.244 124.101 122.820 0.063 0.000 2.450 56 A HA 0.670 4.986 4.320 -0.006 0.000 0.255 56 A C 0.832 178.443 177.584 0.045 0.000 1.096 56 A CA 0.215 52.282 52.037 0.049 0.000 0.778 56 A CB -0.402 18.620 19.000 0.037 0.000 1.031 56 A HN 1.863 nan 8.150 nan 0.000 0.494 57 R N 3.668 124.195 120.500 0.044 0.000 2.272 57 R HA 0.447 4.784 4.340 -0.006 0.000 0.334 57 R C -0.147 176.174 176.300 0.035 0.000 1.117 57 R CA -0.193 55.932 56.100 0.042 0.000 0.966 57 R CB -0.692 29.636 30.300 0.046 0.000 1.049 57 R HN 0.659 nan 8.270 nan 0.000 0.477 58 I N 1.976 122.567 120.570 0.034 0.000 2.428 58 I HA 0.141 4.308 4.170 -0.006 0.000 0.289 58 I C 0.257 176.391 176.117 0.028 0.000 1.019 58 I CA -1.107 60.210 61.300 0.029 0.000 1.351 58 I CB 1.373 39.391 38.000 0.031 0.000 1.412 58 I HN 0.589 nan 8.210 nan 0.000 0.513 59 N N 8.588 127.299 118.700 0.018 0.000 2.420 59 N HA 0.162 4.898 4.740 -0.006 0.000 0.262 59 N C -1.799 173.721 175.510 0.017 0.000 1.144 59 N CA -1.610 51.448 53.050 0.013 0.000 0.952 59 N CB 1.148 39.637 38.487 0.003 0.000 1.081 59 N HN 0.265 nan 8.380 nan 0.000 0.480 60 P HA -0.038 nan 4.420 nan 0.000 0.219 60 P C 0.663 177.984 177.300 0.036 0.000 1.150 60 P CA 1.016 64.163 63.100 0.078 0.000 0.814 60 P CB 0.432 32.191 31.700 0.097 0.000 0.787 61 E N 0.015 120.222 120.200 0.011 0.000 2.085 61 E HA -0.164 4.182 4.350 -0.006 0.000 0.194 61 E C 2.159 178.739 176.600 -0.033 0.000 0.994 61 E CA 1.398 57.791 56.400 -0.011 0.000 0.801 61 E CB -0.663 29.028 29.700 -0.016 0.000 0.743 61 E HN 0.126 nan 8.360 nan 0.000 0.453 62 A N 0.731 123.532 122.820 -0.031 0.000 1.978 62 A HA -0.161 4.155 4.320 -0.006 0.000 0.220 62 A C 2.296 179.840 177.584 -0.067 0.000 1.170 62 A CA 1.655 53.668 52.037 -0.039 0.000 0.636 62 A CB -0.603 18.381 19.000 -0.026 0.000 0.810 62 A HN 0.268 nan 8.150 nan 0.000 0.448 63 V N -4.198 115.657 119.914 -0.099 0.000 3.577 63 V HA 0.570 4.686 4.120 -0.006 0.000 0.294 63 V C 1.193 177.123 176.094 -0.274 0.000 1.317 63 V CA 0.851 63.053 62.300 -0.164 0.000 1.169 63 V CB -0.691 31.031 31.823 -0.169 0.000 1.011 63 V HN 1.421 nan 8.190 nan 0.000 0.426 64 G N 0.242 108.913 108.800 -0.214 0.000 2.218 64 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.216 64 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.216 64 G C 0.002 174.814 174.900 -0.146 0.000 0.994 64 G CA 0.106 45.084 45.100 -0.204 0.000 0.637 64 G HN 0.664 nan 8.290 nan 0.000 0.505 65 H N 1.265 120.321 119.070 -0.023 0.000 3.118 65 H HA 0.458 5.011 4.556 -0.005 0.000 0.266 65 H C 1.640 176.948 175.328 -0.034 0.000 1.465 65 H CA -0.168 55.862 56.048 -0.029 0.000 1.460 65 H CB 0.068 29.810 29.762 -0.033 0.000 1.661 65 H HN 0.297 nan 8.280 nan 0.000 0.516 66 L N 1.907 123.176 121.223 0.077 0.000 2.509 66 L HA 0.144 4.481 4.340 -0.006 0.000 0.222 66 L C 0.703 177.579 176.870 0.011 0.000 1.123 66 L CA 0.607 55.463 54.840 0.027 0.000 0.856 66 L CB 0.507 42.572 42.059 0.010 0.000 0.985 66 L HN 0.281 nan 8.230 nan 0.000 0.456 67 L N -0.733 120.498 121.223 0.014 0.000 2.410 67 L HA 0.482 4.818 4.340 -0.006 0.000 0.270 67 L C -0.855 175.986 176.870 -0.048 0.000 0.983 67 L CA -0.161 54.669 54.840 -0.018 0.000 0.822 67 L CB 2.314 44.365 42.059 -0.013 0.000 1.285 67 L HN -0.130 nan 8.230 nan 0.000 0.409 68 S N 2.053 117.705 115.700 -0.080 0.000 2.548 68 S HA 0.931 5.398 4.470 -0.006 0.000 0.286 68 S C -1.007 173.496 174.600 -0.161 0.000 1.098 68 S CA -0.490 57.626 58.200 -0.140 0.000 0.930 68 S CB 2.133 65.232 63.200 -0.168 0.000 1.070 68 S HN 0.720 nan 8.310 nan 0.000 0.480 69 A N 1.697 124.394 122.820 -0.206 0.000 2.549 69 A HA 0.798 5.115 4.320 -0.006 0.000 0.297 69 A C -1.622 175.814 177.584 -0.248 0.000 1.061 69 A CA -0.665 51.267 52.037 -0.174 0.000 0.690 69 A CB 0.732 19.700 19.000 -0.053 0.000 1.287 69 A HN 0.648 nan 8.150 nan 0.000 0.402 70 F N 0.944 120.906 119.950 0.019 0.000 2.410 70 F HA 0.474 4.999 4.527 -0.003 0.000 0.348 70 F C 0.653 176.471 175.800 0.030 0.000 1.106 70 F CA -0.125 57.895 58.000 0.032 0.000 1.163 70 F CB 1.949 40.967 39.000 0.030 0.000 1.129 70 F HN 0.416 nan 8.300 nan 0.000 0.516 71 V N 3.892 123.943 119.914 0.228 0.000 2.407 71 V HA 0.828 4.944 4.120 -0.006 0.000 0.291 71 V C -0.473 175.713 176.094 0.154 0.000 1.018 71 V CA -0.576 61.814 62.300 0.150 0.000 0.842 71 V CB 0.796 32.669 31.823 0.083 0.000 0.996 71 V HN 0.858 nan 8.190 nan 0.000 0.426 72 A N 7.702 130.597 122.820 0.125 0.000 2.363 72 A HA 0.831 5.148 4.320 -0.006 0.000 0.270 72 A C -0.115 177.531 177.584 0.103 0.000 1.121 72 A CA -0.334 51.768 52.037 0.109 0.000 0.800 72 A CB 0.237 19.277 19.000 0.066 0.000 1.052 72 A HN 1.701 nan 8.150 nan 0.000 0.493 73 I N -0.445 120.205 120.570 0.132 0.000 2.647 73 I HA 0.812 4.979 4.170 -0.006 0.000 0.295 73 I C -0.352 175.847 176.117 0.136 0.000 1.078 73 I CA -0.509 60.869 61.300 0.129 0.000 1.048 73 I CB 2.585 40.666 38.000 0.135 0.000 1.239 73 I HN 0.510 nan 8.210 nan 0.000 0.421 74 T N 3.448 118.059 114.554 0.096 0.000 2.928 74 T HA 0.571 4.918 4.350 -0.006 0.000 0.296 74 T C -2.882 171.861 174.700 0.071 0.000 1.000 74 T CA -1.925 60.219 62.100 0.074 0.000 0.989 74 T CB 1.836 70.724 68.868 0.034 0.000 1.005 74 T HN 0.467 nan 8.240 nan 0.000 0.442 75 P HA 0.071 nan 4.420 nan 0.000 0.260 75 P C 1.133 178.459 177.300 0.043 0.000 1.172 75 P CA 0.009 63.150 63.100 0.068 0.000 0.760 75 P CB 0.377 32.118 31.700 0.068 0.000 0.773 76 L N 1.794 123.039 121.223 0.038 0.000 2.191 76 L HA -0.092 4.245 4.340 -0.006 0.000 0.212 76 L C 0.791 177.674 176.870 0.022 0.000 1.103 76 L CA 1.562 56.418 54.840 0.027 0.000 0.769 76 L CB -0.078 41.996 42.059 0.024 0.000 0.908 76 L HN 0.464 nan 8.230 nan 0.000 0.438 77 D N -0.939 119.476 120.400 0.025 0.000 2.323 77 D HA 0.155 4.791 4.640 -0.006 0.000 0.242 77 D C -2.097 174.217 176.300 0.024 0.000 1.347 77 D CA -1.469 52.543 54.000 0.021 0.000 0.988 77 D CB 1.496 42.307 40.800 0.018 0.000 1.314 77 D HN -0.152 nan 8.370 nan 0.000 0.564 78 P HA -0.002 nan 4.420 nan 0.000 0.249 78 P C 1.074 178.385 177.300 0.018 0.000 1.241 78 P CA 0.197 63.311 63.100 0.022 0.000 0.781 78 P CB 0.241 31.948 31.700 0.013 0.000 1.088 79 S N 0.094 115.803 115.700 0.016 0.000 2.349 79 S HA -0.174 4.293 4.470 -0.006 0.000 0.216 79 S C 0.912 175.521 174.600 0.016 0.000 1.033 79 S CA 0.484 58.692 58.200 0.014 0.000 1.021 79 S CB -1.449 61.758 63.200 0.011 0.000 0.968 79 S HN 0.187 nan 8.310 nan 0.000 0.426 80 Q N 3.391 123.202 119.800 0.019 0.000 2.392 80 Q HA 0.535 4.872 4.340 -0.006 0.000 0.262 80 Q C -2.470 173.547 176.000 0.027 0.000 1.003 80 Q CA -1.547 54.268 55.803 0.020 0.000 0.888 80 Q CB -1.157 27.593 28.738 0.020 0.000 1.260 80 Q HN 0.277 nan 8.270 nan 0.000 0.435 81 P HA 0.009 nan 4.420 nan 0.000 0.271 81 P C -0.845 176.483 177.300 0.047 0.000 1.238 81 P CA -0.224 62.897 63.100 0.036 0.000 0.794 81 P CB 0.434 32.152 31.700 0.030 0.000 0.959 82 D N 0.029 120.468 120.400 0.066 0.000 2.303 82 D HA 0.154 4.790 4.640 -0.006 0.000 0.236 82 D C -0.399 175.941 176.300 0.067 0.000 1.068 82 D CA -0.310 53.747 54.000 0.095 0.000 0.830 82 D CB 0.513 41.419 40.800 0.177 0.000 1.109 82 D HN 0.218 nan 8.370 nan 0.000 0.496 83 D N 2.148 122.568 120.400 0.034 0.000 2.395 83 D HA 0.173 4.809 4.640 -0.006 0.000 0.213 83 D C 1.574 177.840 176.300 -0.057 0.000 1.110 83 D CA -0.254 53.746 54.000 -0.001 0.000 0.835 83 D CB 0.167 40.972 40.800 0.008 0.000 0.965 83 D HN 0.263 nan 8.370 nan 0.000 0.505 84 A N 1.931 124.695 122.820 -0.094 0.000 1.873 84 A HA -0.124 4.193 4.320 -0.006 0.000 0.218 84 A C -0.094 177.306 177.584 -0.307 0.000 1.193 84 A CA 1.431 53.342 52.037 -0.210 0.000 0.629 84 A CB -1.547 17.288 19.000 -0.275 0.000 0.826 84 A HN 0.215 nan 8.150 nan 0.000 0.447 85 P HA -0.187 nan 4.420 nan 0.000 0.214 85 P C 1.835 179.010 177.300 -0.207 0.000 1.163 85 P CA 2.205 65.118 63.100 -0.313 0.000 0.889 85 P CB -0.234 31.315 31.700 -0.252 0.000 0.790 86 A N 0.238 122.969 122.820 -0.149 0.000 1.873 86 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 86 A C 2.197 179.705 177.584 -0.127 0.000 1.193 86 A CA 2.030 53.993 52.037 -0.122 0.000 0.629 86 A CB -1.267 17.703 19.000 -0.050 0.000 0.826 86 A HN 0.136 nan 8.150 nan 0.000 0.447 87 R N -0.700 119.760 120.500 -0.066 0.000 2.237 87 R HA 0.089 4.425 4.340 -0.006 0.000 0.219 87 R C 1.436 177.721 176.300 -0.025 0.000 1.080 87 R CA 1.024 57.129 56.100 0.007 0.000 0.995 87 R CB -0.339 29.966 30.300 0.009 0.000 0.875 87 R HN 0.493 nan 8.270 nan 0.000 0.462 88 L N -0.047 121.106 121.223 -0.117 0.000 2.585 88 L HA 0.083 4.419 4.340 -0.006 0.000 0.226 88 L C 2.017 178.791 176.870 -0.161 0.000 1.113 88 L CA 0.189 54.964 54.840 -0.109 0.000 0.876 88 L CB -0.004 41.979 42.059 -0.126 0.000 1.072 88 L HN 0.124 nan 8.230 nan 0.000 0.468 89 E N 0.230 120.260 120.200 -0.284 0.000 2.267 89 E HA -0.240 4.107 4.350 -0.006 0.000 0.197 89 E C 1.507 177.887 176.600 -0.367 0.000 0.998 89 E CA 1.210 57.394 56.400 -0.360 0.000 0.830 89 E CB 0.076 29.499 29.700 -0.462 0.000 0.751 89 E HN 0.626 nan 8.360 nan 0.000 0.491 90 H N -0.985 118.060 119.070 -0.042 0.000 2.548 90 H HA 0.142 4.695 4.556 -0.006 0.000 0.268 90 H C 0.058 175.369 175.328 -0.029 0.000 0.975 90 H CA 0.027 56.056 56.048 -0.031 0.000 1.195 90 H CB 0.260 30.006 29.762 -0.027 0.000 1.397 90 H HN 0.067 nan 8.280 nan 0.000 0.572 91 I N 1.888 122.473 120.570 0.024 0.000 2.301 91 I HA 0.003 4.170 4.170 -0.006 0.000 0.292 91 I C 0.743 176.848 176.117 -0.021 0.000 1.046 91 I CA -0.014 61.289 61.300 0.004 0.000 1.282 91 I CB 1.396 39.390 38.000 -0.010 0.000 1.409 91 I HN 0.304 nan 8.210 nan 0.000 0.484 92 E N 4.830 125.025 120.200 -0.008 0.000 2.208 92 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 92 E C 1.273 177.849 176.600 -0.041 0.000 0.988 92 E CA 0.827 57.218 56.400 -0.015 0.000 0.828 92 E CB 0.135 29.841 29.700 0.009 0.000 0.763 92 E HN 0.662 nan 8.360 nan 0.000 0.478 93 E N 1.506 121.676 120.200 -0.050 0.000 2.478 93 E HA -0.056 4.290 4.350 -0.006 0.000 0.198 93 E C 1.090 177.623 176.600 -0.111 0.000 1.046 93 E CA 0.159 56.499 56.400 -0.101 0.000 0.870 93 E CB -0.451 29.182 29.700 -0.112 0.000 0.818 93 E HN 0.101 nan 8.360 nan 0.000 0.527 94 V N 1.599 121.463 119.914 -0.083 0.000 2.387 94 V HA 0.073 4.190 4.120 -0.006 0.000 0.260 94 V C 1.030 177.068 176.094 -0.093 0.000 1.054 94 V CA -0.030 62.218 62.300 -0.086 0.000 0.967 94 V CB 0.918 32.695 31.823 -0.076 0.000 1.036 94 V HN 0.221 nan 8.190 nan 0.000 0.481 95 E N 4.607 124.751 120.200 -0.094 0.000 2.340 95 E HA 0.162 4.508 4.350 -0.006 0.000 0.194 95 E C 0.419 176.964 176.600 -0.091 0.000 0.996 95 E CA 0.319 56.668 56.400 -0.085 0.000 0.869 95 E CB 0.469 30.121 29.700 -0.081 0.000 0.835 95 E HN 0.744 nan 8.360 nan 0.000 0.493 96 S N -0.888 114.751 115.700 -0.101 0.000 2.556 96 S HA 0.466 4.933 4.470 -0.006 0.000 0.271 96 S C -1.718 172.732 174.600 -0.250 0.000 1.135 96 S CA -0.803 57.270 58.200 -0.212 0.000 0.858 96 S CB 2.029 65.141 63.200 -0.148 0.000 1.114 96 S HN 0.275 nan 8.310 nan 0.000 0.468 97 C N 3.098 122.124 119.300 -0.457 0.000 2.599 97 C HA 0.748 5.204 4.460 -0.006 0.000 0.354 97 C C -2.097 172.681 174.990 -0.353 0.000 1.092 97 C CA -0.464 58.388 59.018 -0.276 0.000 1.280 97 C CB -0.830 26.787 27.740 -0.206 0.000 1.829 97 C HN 0.876 nan 8.230 nan 0.000 0.454 98 Y N 3.797 124.178 120.300 0.135 0.000 2.462 98 Y HA 0.604 5.151 4.550 -0.006 0.000 0.346 98 Y C 0.714 176.754 175.900 0.234 0.000 0.976 98 Y CA -0.412 57.775 58.100 0.144 0.000 1.044 98 Y CB 2.061 40.576 38.460 0.091 0.000 1.230 98 Y HN 0.749 nan 8.280 nan 0.000 0.455 99 S N 1.266 117.177 115.700 0.351 0.000 2.646 99 S HA 0.848 5.314 4.470 -0.006 0.000 0.276 99 S C -0.849 173.776 174.600 0.042 0.000 1.222 99 S CA -0.570 57.695 58.200 0.108 0.000 1.014 99 S CB 1.783 64.949 63.200 -0.056 0.000 0.991 99 S HN 0.483 nan 8.310 nan 0.000 0.533 100 V N 0.512 120.384 119.914 -0.070 0.000 3.012 100 V HA 0.724 4.840 4.120 -0.006 0.000 0.307 100 V C 0.020 176.064 176.094 -0.082 0.000 1.166 100 V CA -0.541 61.728 62.300 -0.052 0.000 0.974 100 V CB 2.037 33.842 31.823 -0.031 0.000 1.040 100 V HN 1.368 nan 8.190 nan 0.000 0.428 101 A N 2.426 125.207 122.820 -0.065 0.000 2.287 101 A HA 0.928 5.245 4.320 -0.006 0.000 0.273 101 A C 0.860 178.408 177.584 -0.060 0.000 1.091 101 A CA 0.739 52.739 52.037 -0.062 0.000 0.817 101 A CB 0.503 19.474 19.000 -0.049 0.000 1.069 101 A HN 2.533 nan 8.150 nan 0.000 0.492 102 G N -0.078 108.690 108.800 -0.053 0.000 2.464 102 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.216 102 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.216 102 G C 0.589 175.462 174.900 -0.044 0.000 1.186 102 G CA 0.591 45.663 45.100 -0.045 0.000 1.010 102 G HN 0.894 nan 8.290 nan 0.000 0.585 103 E N 0.391 120.569 120.200 -0.037 0.000 2.170 103 E HA 0.209 4.555 4.350 -0.006 0.000 0.191 103 E C 1.013 177.595 176.600 -0.030 0.000 0.981 103 E CA 1.185 57.567 56.400 -0.029 0.000 0.830 103 E CB 0.093 29.780 29.700 -0.021 0.000 0.775 103 E HN 0.510 nan 8.360 nan 0.000 0.470 104 E N -1.110 119.071 120.200 -0.032 0.000 2.250 104 E HA 0.235 4.581 4.350 -0.006 0.000 0.265 104 E C 0.135 176.692 176.600 -0.072 0.000 1.033 104 E CA -0.168 56.217 56.400 -0.026 0.000 0.888 104 E CB 1.825 31.525 29.700 0.000 0.000 1.151 104 E HN -0.078 nan 8.360 nan 0.000 0.412 105 S N -0.042 115.601 115.700 -0.095 0.000 2.497 105 S HA 0.164 4.631 4.470 -0.006 0.000 0.221 105 S C -0.567 173.705 174.600 -0.547 0.000 1.037 105 S CA 0.097 58.098 58.200 -0.332 0.000 0.920 105 S CB 0.254 63.228 63.200 -0.376 0.000 0.800 105 S HN 0.380 nan 8.310 nan 0.000 0.505 106 Y N -0.131 120.194 120.300 0.041 0.000 2.588 106 Y HA 0.631 5.178 4.550 -0.005 0.000 0.343 106 Y C -0.666 175.285 175.900 0.084 0.000 1.065 106 Y CA -1.222 56.919 58.100 0.067 0.000 1.038 106 Y CB 1.308 39.802 38.460 0.057 0.000 1.297 106 Y HN -0.269 nan 8.280 nan 0.000 0.467 107 V N 3.805 123.909 119.914 0.318 0.000 2.448 107 V HA 0.487 4.604 4.120 -0.006 0.000 0.295 107 V C -0.478 175.818 176.094 0.337 0.000 1.025 107 V CA -0.787 61.680 62.300 0.278 0.000 0.859 107 V CB 1.397 33.340 31.823 0.200 0.000 0.988 107 V HN 0.523 nan 8.190 nan 0.000 0.431 108 L N 4.991 126.369 121.223 0.258 0.000 2.334 108 L HA 0.673 5.010 4.340 -0.006 0.000 0.272 108 L C -0.613 176.402 176.870 0.241 0.000 1.020 108 L CA -0.803 54.152 54.840 0.191 0.000 0.812 108 L CB 1.676 43.782 42.059 0.077 0.000 1.264 108 L HN 0.461 nan 8.230 nan 0.000 0.439 109 L N 2.320 123.636 121.223 0.155 0.000 2.307 109 L HA 0.744 5.080 4.340 -0.006 0.000 0.284 109 L C -0.888 175.937 176.870 -0.074 0.000 1.023 109 L CA -0.177 54.666 54.840 0.004 0.000 0.810 109 L CB 1.779 43.841 42.059 0.006 0.000 1.231 109 L HN 0.350 nan 8.230 nan 0.000 0.423 110 V N 5.465 125.300 119.914 -0.132 0.000 2.789 110 V HA 0.691 4.807 4.120 -0.006 0.000 0.311 110 V C -0.701 175.286 176.094 -0.179 0.000 1.073 110 V CA -0.670 61.553 62.300 -0.129 0.000 0.921 110 V CB 2.346 34.121 31.823 -0.080 0.000 1.009 110 V HN 0.808 nan 8.190 nan 0.000 0.426 111 R N 2.937 123.297 120.500 -0.235 0.000 2.628 111 R HA 0.874 5.210 4.340 -0.006 0.000 0.288 111 R C -1.652 174.449 176.300 -0.333 0.000 0.980 111 R CA -0.648 55.261 56.100 -0.318 0.000 0.891 111 R CB 2.506 32.510 30.300 -0.494 0.000 1.188 111 R HN 0.439 nan 8.270 nan 0.000 0.450 112 V N 0.551 120.386 119.914 -0.131 0.000 3.206 112 V HA 0.399 4.516 4.120 -0.006 0.000 0.305 112 V C 0.255 176.417 176.094 0.113 0.000 1.257 112 V CA -0.241 62.062 62.300 0.005 0.000 1.057 112 V CB 2.220 34.026 31.823 -0.027 0.000 1.075 112 V HN 0.941 nan 8.190 nan 0.000 0.443 113 A N 1.696 124.581 122.820 0.108 0.000 1.970 113 A HA 0.376 4.692 4.320 -0.006 0.000 0.216 113 A C 0.808 178.414 177.584 0.037 0.000 1.170 113 A CA 1.413 53.496 52.037 0.077 0.000 0.645 113 A CB -0.211 18.817 19.000 0.048 0.000 0.816 113 A HN 1.511 nan 8.150 nan 0.000 0.447 114 S N -4.553 111.162 115.700 0.025 0.000 2.661 114 S HA 0.609 5.075 4.470 -0.006 0.000 0.268 114 S C 0.781 175.385 174.600 0.006 0.000 1.162 114 S CA 0.012 58.218 58.200 0.012 0.000 0.817 114 S CB 0.748 63.954 63.200 0.009 0.000 1.141 114 S HN 1.058 nan 8.310 nan 0.000 0.477 115 A N 1.244 124.066 122.820 0.004 0.000 1.883 115 A HA -0.052 4.265 4.320 -0.006 0.000 0.217 115 A C 2.148 179.734 177.584 0.004 0.000 1.186 115 A CA 1.343 53.382 52.037 0.003 0.000 0.624 115 A CB -0.862 18.140 19.000 0.003 0.000 0.822 115 A HN 0.700 nan 8.150 nan 0.000 0.444 116 R N -0.496 120.007 120.500 0.005 0.000 2.148 116 R HA -0.022 4.315 4.340 -0.006 0.000 0.227 116 R C 2.305 178.608 176.300 0.005 0.000 1.103 116 R CA 1.187 57.289 56.100 0.005 0.000 0.983 116 R CB -0.809 29.494 30.300 0.005 0.000 0.874 116 R HN 0.546 nan 8.270 nan 0.000 0.451 117 A N 1.196 124.020 122.820 0.007 0.000 1.969 117 A HA -0.112 4.205 4.320 -0.006 0.000 0.218 117 A C 2.157 179.743 177.584 0.003 0.000 1.169 117 A CA 0.733 52.776 52.037 0.009 0.000 0.635 117 A CB -0.344 18.667 19.000 0.017 0.000 0.810 117 A HN 0.199 nan 8.150 nan 0.000 0.445 118 L N 0.904 122.127 121.223 0.001 0.000 2.046 118 L HA -0.199 4.138 4.340 -0.006 0.000 0.208 118 L C 2.459 179.329 176.870 0.000 0.000 1.077 118 L CA 2.766 57.604 54.840 -0.004 0.000 0.747 118 L CB -0.617 41.439 42.059 -0.006 0.000 0.896 118 L HN 0.689 nan 8.230 nan 0.000 0.432 119 E N -1.370 118.832 120.200 0.003 0.000 2.150 119 E HA -0.286 4.061 4.350 -0.006 0.000 0.193 119 E C 1.753 178.355 176.600 0.004 0.000 0.985 119 E CA 1.529 57.932 56.400 0.005 0.000 0.814 119 E CB -0.588 29.115 29.700 0.006 0.000 0.752 119 E HN 0.646 nan 8.360 nan 0.000 0.466 120 D N 0.120 120.522 120.400 0.004 0.000 2.144 120 D HA -0.144 4.492 4.640 -0.006 0.000 0.200 120 D C 1.948 178.250 176.300 0.003 0.000 0.978 120 D CA 0.873 54.875 54.000 0.004 0.000 0.833 120 D CB 0.010 40.813 40.800 0.004 0.000 0.961 120 D HN 0.242 nan 8.370 nan 0.000 0.470 121 L N 0.073 121.296 121.223 0.000 0.000 2.093 121 L HA -0.013 4.323 4.340 -0.006 0.000 0.208 121 L C 1.914 178.783 176.870 -0.001 0.000 1.085 121 L CA 1.240 56.078 54.840 -0.003 0.000 0.755 121 L CB -0.231 41.821 42.059 -0.012 0.000 0.904 121 L HN 0.162 nan 8.230 nan 0.000 0.435 122 L N -1.025 120.200 121.223 0.002 0.000 2.046 122 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 122 L C 2.629 179.504 176.870 0.008 0.000 1.077 122 L CA 1.417 56.261 54.840 0.007 0.000 0.747 122 L CB -0.688 41.378 42.059 0.011 0.000 0.896 122 L HN 0.360 nan 8.230 nan 0.000 0.432 123 Q N -0.048 119.756 119.800 0.007 0.000 2.077 123 Q HA -0.243 4.093 4.340 -0.006 0.000 0.206 123 Q C 2.356 178.359 176.000 0.006 0.000 0.989 123 Q CA 1.739 57.546 55.803 0.007 0.000 0.853 123 Q CB -0.222 28.520 28.738 0.006 0.000 0.907 123 Q HN 0.490 nan 8.270 nan 0.000 0.418 124 R N 0.274 120.776 120.500 0.004 0.000 2.081 124 R HA -0.110 4.226 4.340 -0.006 0.000 0.235 124 R C 2.288 178.590 176.300 0.004 0.000 1.131 124 R CA 1.305 57.408 56.100 0.004 0.000 0.960 124 R CB -0.435 29.868 30.300 0.004 0.000 0.856 124 R HN 0.276 nan 8.270 nan 0.000 0.436 125 I N 0.914 121.486 120.570 0.002 0.000 2.179 125 I HA -0.289 3.878 4.170 -0.006 0.000 0.242 125 I C 2.454 178.575 176.117 0.007 0.000 1.088 125 I CA 1.484 62.784 61.300 0.001 0.000 1.357 125 I CB -0.279 37.722 38.000 0.002 0.000 1.051 125 I HN 0.154 nan 8.210 nan 0.000 0.409 126 R N -0.028 120.479 120.500 0.012 0.000 2.081 126 R HA -0.177 4.159 4.340 -0.006 0.000 0.235 126 R C 2.400 178.707 176.300 0.013 0.000 1.131 126 R CA 2.019 58.128 56.100 0.015 0.000 0.960 126 R CB -0.962 29.348 30.300 0.016 0.000 0.856 126 R HN 0.425 nan 8.270 nan 0.000 0.436 127 T N -0.478 114.082 114.554 0.010 0.000 2.896 127 T HA -0.118 4.228 4.350 -0.006 0.000 0.263 127 T C 2.115 176.821 174.700 0.009 0.000 1.050 127 T CA 1.749 63.854 62.100 0.009 0.000 1.140 127 T CB -0.210 68.662 68.868 0.007 0.000 0.877 127 T HN 0.385 nan 8.240 nan 0.000 0.457 128 T N -0.621 113.938 114.554 0.008 0.000 2.985 128 T HA 0.363 4.709 4.350 -0.006 0.000 0.266 128 T C 1.801 176.505 174.700 0.006 0.000 1.076 128 T CA 1.084 63.189 62.100 0.009 0.000 1.135 128 T CB -0.449 68.428 68.868 0.015 0.000 0.890 128 T HN 0.431 nan 8.240 nan 0.000 0.480 129 A N 0.710 123.531 122.820 0.002 0.000 2.382 129 A HA 0.399 4.715 4.320 -0.006 0.000 0.228 129 A C 0.837 178.430 177.584 0.016 0.000 1.217 129 A CA 0.309 52.346 52.037 -0.001 0.000 0.923 129 A CB -0.399 18.587 19.000 -0.024 0.000 0.979 129 A HN 0.692 nan 8.150 nan 0.000 0.515 130 N N -0.456 118.255 118.700 0.018 0.000 2.725 130 N HA -0.139 4.598 4.740 -0.006 0.000 0.256 130 N C -1.230 174.299 175.510 0.032 0.000 1.087 130 N CA 0.574 53.637 53.050 0.022 0.000 0.690 130 N CB -0.976 37.523 38.487 0.021 0.000 0.891 130 N HN 0.254 nan 8.380 nan 0.000 0.553 131 V N 1.589 121.523 119.914 0.033 0.000 3.087 131 V HA 0.555 4.671 4.120 -0.006 0.000 0.306 131 V C -0.158 175.959 176.094 0.038 0.000 1.187 131 V CA -0.863 61.465 62.300 0.046 0.000 0.999 131 V CB 2.171 34.025 31.823 0.052 0.000 1.049 131 V HN 0.428 nan 8.190 nan 0.000 0.431 132 R N 1.482 122.006 120.500 0.040 0.000 2.549 132 R HA 0.849 5.186 4.340 -0.006 0.000 0.267 132 R C -0.556 175.769 176.300 0.042 0.000 1.045 132 R CA -0.506 55.615 56.100 0.034 0.000 1.115 132 R CB 1.124 31.441 30.300 0.028 0.000 1.121 132 R HN 0.701 nan 8.270 nan 0.000 0.543 133 T N -1.576 113.000 114.554 0.038 0.000 2.893 133 T HA 0.494 4.841 4.350 -0.006 0.000 0.291 133 T C -0.633 174.092 174.700 0.042 0.000 1.028 133 T CA -1.151 60.976 62.100 0.044 0.000 0.995 133 T CB 1.888 70.780 68.868 0.039 0.000 1.051 133 T HN 0.744 nan 8.240 nan 0.000 0.470 134 R N 1.381 121.911 120.500 0.050 0.000 2.532 134 R HA 0.619 4.956 4.340 -0.006 0.000 0.297 134 R C -1.361 174.976 176.300 0.061 0.000 0.984 134 R CA -0.482 55.645 56.100 0.046 0.000 0.884 134 R CB 1.709 32.032 30.300 0.038 0.000 1.182 134 R HN 0.703 nan 8.270 nan 0.000 0.442 135 S N 1.945 117.678 115.700 0.056 0.000 2.475 135 S HA 0.413 4.880 4.470 -0.006 0.000 0.298 135 S C -0.923 173.725 174.600 0.079 0.000 1.119 135 S CA -0.464 57.777 58.200 0.069 0.000 1.085 135 S CB 1.969 65.196 63.200 0.046 0.000 1.028 135 S HN 0.582 nan 8.310 nan 0.000 0.489 136 T N 4.095 118.721 114.554 0.121 0.000 2.912 136 T HA 0.320 4.666 4.350 -0.006 0.000 0.326 136 T C 0.008 174.780 174.700 0.121 0.000 1.080 136 T CA -0.560 61.622 62.100 0.136 0.000 1.000 136 T CB 0.051 69.031 68.868 0.187 0.000 1.008 136 T HN 0.342 nan 8.240 nan 0.000 0.473 137 I N 3.435 124.043 120.570 0.064 0.000 2.710 137 I HA 0.140 4.306 4.170 -0.006 0.000 0.286 137 I C 0.752 176.889 176.117 0.032 0.000 1.181 137 I CA -0.767 60.547 61.300 0.025 0.000 1.430 137 I CB -0.169 37.840 38.000 0.015 0.000 1.367 137 I HN 0.577 nan 8.210 nan 0.000 0.577 138 I N 6.800 127.357 120.570 -0.022 0.000 2.395 138 I HA 0.109 4.275 4.170 -0.006 0.000 0.289 138 I C 1.130 177.239 176.117 -0.014 0.000 1.023 138 I CA -0.233 61.058 61.300 -0.015 0.000 1.350 138 I CB 1.081 39.016 38.000 -0.109 0.000 1.409 138 I HN 0.508 nan 8.210 nan 0.000 0.507 139 L N 4.751 125.981 121.223 0.012 0.000 2.253 139 L HA 0.193 4.530 4.340 -0.006 0.000 0.205 139 L C 0.408 177.246 176.870 -0.053 0.000 1.078 139 L CA 0.520 55.356 54.840 -0.005 0.000 0.805 139 L CB -0.131 41.942 42.059 0.024 0.000 0.963 139 L HN 0.632 nan 8.230 nan 0.000 0.459 140 N N -1.552 117.102 118.700 -0.078 0.000 2.446 140 N HA 0.189 4.926 4.740 -0.006 0.000 0.272 140 N C -1.297 174.066 175.510 -0.246 0.000 1.127 140 N CA -0.282 52.633 53.050 -0.226 0.000 0.896 140 N CB 1.872 40.121 38.487 -0.396 0.000 1.658 140 N HN -0.277 nan 8.380 nan 0.000 0.483 141 T N 3.677 118.069 114.554 -0.270 0.000 2.753 141 T HA 0.327 4.674 4.350 -0.006 0.000 0.297 141 T C 0.755 175.290 174.700 -0.275 0.000 0.981 141 T CA -0.166 61.837 62.100 -0.163 0.000 0.956 141 T CB 0.010 68.823 68.868 -0.093 0.000 0.936 141 T HN 0.404 nan 8.240 nan 0.000 0.463 142 F N 2.098 121.962 119.950 -0.144 0.000 2.234 142 F HA 0.166 4.689 4.527 -0.007 0.000 0.296 142 F C 0.468 176.289 175.800 0.035 0.000 1.089 142 F CA 0.291 58.226 58.000 -0.108 0.000 1.343 142 F CB 0.127 38.971 39.000 -0.259 0.000 1.040 142 F HN 0.633 nan 8.300 nan 0.000 0.498 143 Y N -3.032 117.390 120.300 0.202 0.000 2.583 143 Y HA 0.540 5.088 4.550 -0.004 0.000 0.330 143 Y C -0.772 175.191 175.900 0.105 0.000 1.185 143 Y CA -2.148 56.025 58.100 0.121 0.000 1.107 143 Y CB 0.442 38.969 38.460 0.111 0.000 1.344 143 Y HN -0.177 nan 8.280 nan 0.000 0.463 144 S N -0.394 115.447 115.700 0.234 0.000 2.607 144 S HA 0.512 4.979 4.470 -0.006 0.000 0.273 144 S C -1.113 173.580 174.600 0.156 0.000 1.148 144 S CA -0.677 57.624 58.200 0.167 0.000 0.833 144 S CB 1.977 65.240 63.200 0.104 0.000 1.130 144 S HN 0.943 nan 8.310 nan 0.000 0.470 145 D N 0.144 120.625 120.400 0.136 0.000 2.751 145 D HA -0.179 4.457 4.640 -0.006 0.000 0.233 145 D C 0.017 176.387 176.300 0.116 0.000 1.149 145 D CA 0.922 54.991 54.000 0.115 0.000 0.682 145 D CB -0.708 40.148 40.800 0.093 0.000 1.068 145 D HN 0.719 nan 8.370 nan 0.000 0.429 146 R N 1.387 121.970 120.500 0.138 0.000 2.608 146 R HA 0.155 4.492 4.340 -0.006 0.000 0.277 146 R C 0.039 176.405 176.300 0.111 0.000 1.341 146 R CA -0.279 55.890 56.100 0.116 0.000 1.199 146 R CB 0.418 30.797 30.300 0.131 0.000 1.156 146 R HN 0.112 nan 8.270 nan 0.000 0.558 147 Q N 2.675 122.536 119.800 0.102 0.000 2.332 147 Q HA 0.023 4.359 4.340 -0.006 0.000 0.263 147 Q C -0.777 175.308 176.000 0.141 0.000 0.979 147 Q CA 0.013 55.879 55.803 0.106 0.000 0.885 147 Q CB 1.009 29.789 28.738 0.070 0.000 1.218 147 Q HN 0.517 nan 8.270 nan 0.000 0.405 148 H N 2.086 121.172 119.070 0.027 0.000 2.646 148 H HA 0.422 4.974 4.556 -0.006 0.000 0.328 148 H C -1.593 173.745 175.328 0.016 0.000 0.998 148 H CA -0.760 55.299 56.048 0.019 0.000 1.225 148 H CB 0.456 30.229 29.762 0.019 0.000 1.457 148 H HN 0.483 nan 8.280 nan 0.000 0.505 149 I N 8.804 129.202 120.570 -0.288 0.000 2.330 149 I HA 0.273 4.439 4.170 -0.006 0.000 0.286 149 I C -1.836 174.030 176.117 -0.419 0.000 1.025 149 I CA -1.514 59.609 61.300 -0.295 0.000 1.197 149 I CB 1.174 39.107 38.000 -0.112 0.000 1.358 149 I HN 0.622 nan 8.210 nan 0.000 0.467 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.928 63.100 -0.287 0.000 0.800 150 P CB 0.000 31.575 31.700 -0.209 0.000 0.726