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 2i0f_1_A DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVHA RREDKDKGGF AARAALTMIG LRKKFGA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.298 176.300 -0.004 0.000 2.045 11 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 11 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 12 A N 1.793 124.613 122.820 0.000 0.000 2.386 12 A HA 0.564 4.887 4.320 0.005 0.000 0.248 12 A C -2.336 175.267 177.584 0.033 0.000 1.082 12 A CA -0.538 51.507 52.037 0.014 0.000 0.789 12 A CB -0.099 18.910 19.000 0.015 0.000 1.025 12 A HN 0.044 nan 8.150 nan 0.000 0.490 13 P HA 0.180 nan 4.420 nan 0.000 0.266 13 P C -0.791 176.568 177.300 0.098 0.000 1.195 13 P CA 0.696 63.827 63.100 0.052 0.000 0.768 13 P CB 0.272 31.993 31.700 0.034 0.000 0.838 14 H N 3.142 122.209 119.070 -0.005 0.000 2.708 14 H HA 0.437 4.996 4.556 0.004 0.000 0.320 14 H C -0.849 174.534 175.328 0.093 0.000 0.991 14 H CA -0.468 55.592 56.048 0.020 0.000 1.243 14 H CB 0.148 29.884 29.762 -0.045 0.000 1.446 14 H HN 0.167 nan 8.280 nan 0.000 0.502 15 L N 4.203 125.306 121.223 -0.199 0.000 2.332 15 L HA 0.427 4.770 4.340 0.005 0.000 0.269 15 L C -0.709 176.037 176.870 -0.205 0.000 1.016 15 L CA -1.519 53.221 54.840 -0.165 0.000 0.809 15 L CB 1.506 43.501 42.059 -0.106 0.000 1.280 15 L HN 0.465 nan 8.230 nan 0.000 0.447 16 L N 1.838 122.825 121.223 -0.393 0.000 2.305 16 L HA 0.531 4.874 4.340 0.005 0.000 0.284 16 L C -0.681 176.101 176.870 -0.147 0.000 1.013 16 L CA 0.055 54.620 54.840 -0.457 0.000 0.819 16 L CB 1.206 42.691 42.059 -0.957 0.000 1.227 16 L HN 0.354 nan 8.230 nan 0.000 0.417 17 I N 5.910 126.433 120.570 -0.077 0.000 2.315 17 I HA 0.348 4.521 4.170 0.005 0.000 0.291 17 I C -0.660 175.443 176.117 -0.024 0.000 1.006 17 I CA -0.675 60.600 61.300 -0.043 0.000 1.265 17 I CB 1.544 39.499 38.000 -0.075 0.000 1.387 17 I HN 0.311 nan 8.210 nan 0.000 0.475 18 V N 6.646 126.553 119.914 -0.011 0.000 2.313 18 V HA 0.234 4.357 4.120 0.005 0.000 0.278 18 V C -0.060 176.026 176.094 -0.014 0.000 1.017 18 V CA -0.649 61.641 62.300 -0.017 0.000 0.823 18 V CB 1.148 32.949 31.823 -0.038 0.000 1.010 18 V HN 0.789 nan 8.190 nan 0.000 0.443 19 E N 3.997 124.194 120.200 -0.005 0.000 2.151 19 E HA 0.773 5.126 4.350 0.005 0.000 0.275 19 E C -0.346 176.264 176.600 0.017 0.000 0.936 19 E CA -0.793 55.609 56.400 0.003 0.000 0.777 19 E CB 2.004 31.707 29.700 0.005 0.000 1.108 19 E HN 0.632 nan 8.360 nan 0.000 0.401 20 A N 4.403 127.238 122.820 0.025 0.000 2.302 20 A HA 0.290 4.613 4.320 0.005 0.000 0.295 20 A C -0.140 177.493 177.584 0.082 0.000 1.235 20 A CA -0.612 51.453 52.037 0.047 0.000 0.876 20 A CB 0.207 19.234 19.000 0.045 0.000 1.133 20 A HN 0.718 nan 8.150 nan 0.000 0.533 21 R N 2.903 123.457 120.500 0.091 0.000 2.310 21 R HA 0.556 4.899 4.340 0.005 0.000 0.324 21 R C -0.838 175.555 176.300 0.155 0.000 0.955 21 R CA -0.390 55.773 56.100 0.104 0.000 0.830 21 R CB 0.425 30.759 30.300 0.057 0.000 1.154 21 R HN 0.752 nan 8.270 nan 0.000 0.458 22 F N 3.361 123.306 119.950 -0.009 0.000 2.334 22 F HA 0.330 4.860 4.527 0.005 0.000 0.269 22 F C -0.815 174.854 175.800 -0.219 0.000 0.879 22 F CA -0.047 57.862 58.000 -0.151 0.000 1.102 22 F CB 0.575 39.417 39.000 -0.263 0.000 1.032 22 F HN 0.415 nan 8.300 nan 0.000 0.782 23 Y N 2.857 123.156 120.300 -0.003 0.000 2.650 23 Y HA 0.210 4.763 4.550 0.005 0.000 0.343 23 Y C 1.237 177.084 175.900 -0.087 0.000 1.078 23 Y CA -1.007 57.031 58.100 -0.102 0.000 1.356 23 Y CB -0.293 38.143 38.460 -0.040 0.000 1.204 23 Y HN 0.090 nan 8.280 nan 0.000 0.508 24 D N 1.555 121.954 120.400 -0.002 0.000 2.133 24 D HA -0.214 4.429 4.640 0.005 0.000 0.192 24 D C 1.219 177.557 176.300 0.063 0.000 1.001 24 D CA 1.822 55.833 54.000 0.019 0.000 0.844 24 D CB 0.141 40.938 40.800 -0.004 0.000 0.944 24 D HN 0.616 nan 8.370 nan 0.000 0.447 25 D N 0.167 120.637 120.400 0.117 0.000 2.084 25 D HA -0.065 4.578 4.640 0.005 0.000 0.196 25 D C 2.418 178.752 176.300 0.057 0.000 0.985 25 D CA 0.302 54.434 54.000 0.219 0.000 0.826 25 D CB -0.481 40.595 40.800 0.461 0.000 0.978 25 D HN 0.192 nan 8.370 nan 0.000 0.456 26 L N 0.636 121.710 121.223 -0.247 0.000 2.012 26 L HA -0.202 4.141 4.340 0.005 0.000 0.210 26 L C 2.464 179.193 176.870 -0.237 0.000 1.073 26 L CA 1.307 55.788 54.840 -0.599 0.000 0.748 26 L CB -0.466 41.212 42.059 -0.636 0.000 0.891 26 L HN 0.005 nan 8.230 nan 0.000 0.431 27 A N -0.411 122.362 122.820 -0.078 0.000 1.978 27 A HA -0.245 4.078 4.320 0.005 0.000 0.220 27 A C 1.866 179.444 177.584 -0.010 0.000 1.170 27 A CA 2.083 54.108 52.037 -0.021 0.000 0.636 27 A CB -0.485 18.533 19.000 0.030 0.000 0.810 27 A HN 0.376 nan 8.150 nan 0.000 0.448 28 D N -0.129 120.280 120.400 0.015 0.000 2.123 28 D HA 0.028 4.671 4.640 0.005 0.000 0.200 28 D C 2.291 178.618 176.300 0.045 0.000 0.976 28 D CA 1.412 55.436 54.000 0.041 0.000 0.831 28 D CB -0.431 40.415 40.800 0.076 0.000 0.974 28 D HN 0.398 nan 8.370 nan 0.000 0.469 29 A N 0.834 123.689 122.820 0.057 0.000 1.858 29 A HA -0.141 4.182 4.320 0.005 0.000 0.216 29 A C 2.367 179.964 177.584 0.021 0.000 1.190 29 A CA 0.948 53.034 52.037 0.081 0.000 0.617 29 A CB -0.916 18.163 19.000 0.132 0.000 0.827 29 A HN 0.206 nan 8.150 nan 0.000 0.443 30 L N -1.232 119.974 121.223 -0.028 0.000 1.990 30 L HA -0.215 4.128 4.340 0.005 0.000 0.213 30 L C 2.620 179.475 176.870 -0.024 0.000 1.072 30 L CA 1.682 56.504 54.840 -0.031 0.000 0.755 30 L CB -0.449 41.580 42.059 -0.051 0.000 0.889 30 L HN 0.494 nan 8.230 nan 0.000 0.432 31 L N 0.280 121.486 121.223 -0.027 0.000 2.083 31 L HA -0.253 4.090 4.340 0.005 0.000 0.209 31 L C 2.011 178.847 176.870 -0.057 0.000 1.083 31 L CA 2.171 56.982 54.840 -0.048 0.000 0.752 31 L CB -0.606 41.433 42.059 -0.033 0.000 0.899 31 L HN 0.305 nan 8.230 nan 0.000 0.433 32 D N -1.252 119.139 120.400 -0.016 0.000 2.144 32 D HA -0.131 4.513 4.640 0.005 0.000 0.199 32 D C 2.176 178.471 176.300 -0.008 0.000 0.984 32 D CA 1.330 55.328 54.000 -0.003 0.000 0.834 32 D CB -0.347 40.473 40.800 0.033 0.000 0.955 32 D HN 0.369 nan 8.370 nan 0.000 0.465 33 G N 0.109 108.911 108.800 0.005 0.000 2.421 33 G HA2 -0.181 3.782 3.960 0.005 0.000 0.216 33 G HA3 -0.181 3.782 3.960 0.005 0.000 0.216 33 G C 1.728 176.624 174.900 -0.006 0.000 1.171 33 G CA 1.125 46.237 45.100 0.021 0.000 0.775 33 G HN 0.436 nan 8.290 nan 0.000 0.543 34 A N 0.890 123.684 122.820 -0.043 0.000 1.858 34 A HA -0.009 4.314 4.320 0.005 0.000 0.216 34 A C 2.296 179.774 177.584 -0.178 0.000 1.190 34 A CA 2.015 53.999 52.037 -0.089 0.000 0.617 34 A CB -0.443 18.489 19.000 -0.114 0.000 0.827 34 A HN 0.351 nan 8.150 nan 0.000 0.443 35 K N -0.382 119.855 120.400 -0.271 0.000 2.103 35 K HA -0.126 4.197 4.320 0.005 0.000 0.207 35 K C 2.270 178.804 176.600 -0.110 0.000 1.048 35 K CA 1.176 57.211 56.287 -0.420 0.000 0.930 35 K CB -0.324 31.974 32.500 -0.336 0.000 0.716 35 K HN 0.471 nan 8.250 nan 0.000 0.444 36 A N 1.386 124.183 122.820 -0.039 0.000 1.898 36 A HA -0.086 4.237 4.320 0.005 0.000 0.216 36 A C 2.369 179.969 177.584 0.025 0.000 1.181 36 A CA 1.723 53.772 52.037 0.020 0.000 0.620 36 A CB -0.658 18.356 19.000 0.024 0.000 0.819 36 A HN 0.328 nan 8.150 nan 0.000 0.442 37 A N -0.273 122.549 122.820 0.004 0.000 1.908 37 A HA -0.060 4.263 4.320 0.005 0.000 0.218 37 A C 2.149 179.748 177.584 0.025 0.000 1.181 37 A CA 1.544 53.585 52.037 0.007 0.000 0.627 37 A CB -0.572 18.427 19.000 -0.003 0.000 0.818 37 A HN 0.475 nan 8.150 nan 0.000 0.445 38 L N -0.799 120.444 121.223 0.034 0.000 2.156 38 L HA -0.124 4.219 4.340 0.005 0.000 0.208 38 L C 1.940 178.917 176.870 0.178 0.000 1.095 38 L CA 1.031 55.942 54.840 0.118 0.000 0.770 38 L CB -0.554 41.617 42.059 0.187 0.000 0.914 38 L HN 0.309 nan 8.230 nan 0.000 0.439 39 D N 0.099 120.612 120.400 0.188 0.000 2.097 39 D HA -0.214 4.429 4.640 0.005 0.000 0.197 39 D C 1.984 178.335 176.300 0.086 0.000 0.984 39 D CA 1.078 55.174 54.000 0.161 0.000 0.826 39 D CB -0.005 40.886 40.800 0.151 0.000 0.973 39 D HN 0.294 nan 8.370 nan 0.000 0.460 40 E N 0.154 120.392 120.200 0.062 0.000 2.209 40 E HA -0.129 4.224 4.350 0.005 0.000 0.196 40 E C 1.322 177.939 176.600 0.028 0.000 0.993 40 E CA 0.789 57.211 56.400 0.036 0.000 0.819 40 E CB 0.081 29.795 29.700 0.023 0.000 0.745 40 E HN 0.142 nan 8.360 nan 0.000 0.477 41 A N -0.453 122.388 122.820 0.035 0.000 2.308 41 A HA 0.310 4.633 4.320 0.005 0.000 0.217 41 A C 1.521 179.124 177.584 0.032 0.000 1.216 41 A CA 0.750 52.802 52.037 0.026 0.000 0.864 41 A CB -0.008 19.005 19.000 0.022 0.000 0.902 41 A HN 0.363 nan 8.150 nan 0.000 0.499 42 G N -1.529 107.296 108.800 0.042 0.000 2.155 42 G HA2 0.034 3.997 3.960 0.005 0.000 0.257 42 G HA3 0.034 3.997 3.960 0.005 0.000 0.257 42 G C 0.445 175.369 174.900 0.040 0.000 0.983 42 G CA 0.499 45.620 45.100 0.035 0.000 0.676 42 G HN 1.581 nan 8.290 nan 0.000 0.528 43 A N -0.138 122.721 122.820 0.066 0.000 2.302 43 A HA 0.881 5.204 4.320 0.005 0.000 0.285 43 A C 0.780 178.407 177.584 0.072 0.000 1.105 43 A CA 0.847 52.929 52.037 0.076 0.000 0.816 43 A CB 0.690 19.744 19.000 0.091 0.000 1.067 43 A HN 1.563 nan 8.150 nan 0.000 0.489 44 T N -1.249 113.329 114.554 0.040 0.000 2.948 44 T HA 0.788 5.141 4.350 0.005 0.000 0.285 44 T C -0.653 173.945 174.700 -0.170 0.000 1.019 44 T CA -0.371 61.655 62.100 -0.124 0.000 1.013 44 T CB 1.063 69.983 68.868 0.087 0.000 1.117 44 T HN 1.267 nan 8.240 nan 0.000 0.533 45 Y N -2.308 117.971 120.300 -0.034 0.000 2.641 45 Y HA 0.730 5.283 4.550 0.004 0.000 0.333 45 Y C -1.650 174.225 175.900 -0.041 0.000 1.174 45 Y CA -1.521 56.446 58.100 -0.221 0.000 1.057 45 Y CB 0.569 38.962 38.460 -0.112 0.000 1.322 45 Y HN 0.530 nan 8.280 nan 0.000 0.457 46 D N 0.776 121.273 120.400 0.161 0.000 2.350 46 D HA 0.698 5.341 4.640 0.005 0.000 0.238 46 D C -1.165 175.237 176.300 0.170 0.000 0.989 46 D CA -0.493 53.651 54.000 0.240 0.000 0.921 46 D CB 2.885 43.894 40.800 0.350 0.000 1.297 46 D HN 0.457 nan 8.370 nan 0.000 0.490 47 V N 1.157 121.161 119.914 0.149 0.000 2.577 47 V HA 0.481 4.604 4.120 0.005 0.000 0.303 47 V C -0.079 176.057 176.094 0.070 0.000 1.042 47 V CA -0.805 61.546 62.300 0.086 0.000 0.872 47 V CB 1.810 33.685 31.823 0.086 0.000 0.998 47 V HN 0.445 nan 8.190 nan 0.000 0.423 48 V N 1.472 121.412 119.914 0.042 0.000 2.914 48 V HA 0.862 4.985 4.120 0.005 0.000 0.314 48 V C -0.312 175.803 176.094 0.035 0.000 1.084 48 V CA -0.477 61.852 62.300 0.049 0.000 0.963 48 V CB 2.209 34.065 31.823 0.054 0.000 1.025 48 V HN 0.738 nan 8.190 nan 0.000 0.432 49 T N 2.699 117.278 114.554 0.042 0.000 2.841 49 T HA 0.755 5.108 4.350 0.005 0.000 0.283 49 T C -0.303 174.420 174.700 0.039 0.000 1.000 49 T CA -0.360 61.762 62.100 0.037 0.000 0.977 49 T CB 1.498 70.390 68.868 0.040 0.000 0.979 49 T HN 1.378 nan 8.240 nan 0.000 0.446 50 V N 1.526 121.459 119.914 0.031 0.000 3.074 50 V HA 0.718 4.842 4.120 0.005 0.000 0.314 50 V C -2.210 173.909 176.094 0.041 0.000 1.117 50 V CA -2.402 59.916 62.300 0.031 0.000 1.014 50 V CB 2.126 33.951 31.823 0.004 0.000 1.057 50 V HN 0.542 nan 8.190 nan 0.000 0.438 51 P HA 0.237 nan 4.420 nan 0.000 0.230 51 P C 0.585 177.918 177.300 0.056 0.000 1.168 51 P CA 1.113 64.249 63.100 0.061 0.000 0.793 51 P CB 0.559 32.289 31.700 0.051 0.000 0.851 52 G N -1.235 107.582 108.800 0.029 0.000 2.680 52 G HA2 0.474 4.437 3.960 0.005 0.000 0.290 52 G HA3 0.474 4.437 3.960 0.005 0.000 0.290 52 G C 0.676 175.583 174.900 0.012 0.000 1.355 52 G CA 0.048 45.162 45.100 0.023 0.000 0.903 52 G HN -0.025 nan 8.290 nan 0.000 0.474 53 A N -0.143 122.685 122.820 0.013 0.000 1.972 53 A HA 0.069 4.392 4.320 0.005 0.000 0.219 53 A C 2.199 179.763 177.584 -0.033 0.000 1.169 53 A CA 1.058 53.090 52.037 -0.009 0.000 0.635 53 A CB -0.445 18.551 19.000 -0.006 0.000 0.810 53 A HN 0.529 nan 8.150 nan 0.000 0.446 54 L N -0.974 120.233 121.223 -0.028 0.000 2.362 54 L HA -0.124 4.219 4.340 0.005 0.000 0.219 54 L C 1.929 178.765 176.870 -0.057 0.000 1.134 54 L CA 0.982 55.796 54.840 -0.043 0.000 0.807 54 L CB -0.321 41.722 42.059 -0.027 0.000 0.927 54 L HN 0.317 nan 8.230 nan 0.000 0.447 55 E N -0.332 119.837 120.200 -0.052 0.000 2.474 55 E HA 0.027 4.380 4.350 0.005 0.000 0.194 55 E C 2.030 178.550 176.600 -0.133 0.000 1.041 55 E CA 0.184 56.537 56.400 -0.079 0.000 0.874 55 E CB 0.151 29.826 29.700 -0.041 0.000 0.914 55 E HN 0.396 nan 8.360 nan 0.000 0.498 56 I N 1.085 121.587 120.570 -0.113 0.000 2.163 56 I HA -0.162 4.011 4.170 0.005 0.000 0.240 56 I C -0.813 175.182 176.117 -0.204 0.000 1.081 56 I CA 0.992 62.211 61.300 -0.136 0.000 1.353 56 I CB -1.223 36.722 38.000 -0.092 0.000 1.054 56 I HN 0.088 nan 8.210 nan 0.000 0.407 57 P HA -0.229 nan 4.420 nan 0.000 0.214 57 P C 1.517 178.633 177.300 -0.307 0.000 1.163 57 P CA 2.122 65.091 63.100 -0.217 0.000 0.889 57 P CB -0.045 31.561 31.700 -0.156 0.000 0.790 58 A N -1.178 121.435 122.820 -0.344 0.000 1.902 58 A HA -0.198 4.125 4.320 0.005 0.000 0.217 58 A C 2.244 179.206 177.584 -1.037 0.000 1.181 58 A CA 2.480 54.182 52.037 -0.558 0.000 0.623 58 A CB -1.928 16.788 19.000 -0.473 0.000 0.818 58 A HN 0.167 nan 8.150 nan 0.000 0.443 59 T N 0.546 114.613 114.554 -0.813 0.000 2.652 59 T HA -0.159 4.194 4.350 0.005 0.000 0.267 59 T C 1.791 176.217 174.700 -0.457 0.000 1.039 59 T CA 1.642 63.322 62.100 -0.700 0.000 1.153 59 T CB -0.477 68.215 68.868 -0.294 0.000 0.863 59 T HN 0.439 nan 8.240 nan 0.000 0.428 60 I N 1.016 121.334 120.570 -0.420 0.000 2.208 60 I HA -0.216 3.957 4.170 0.005 0.000 0.245 60 I C 2.807 178.681 176.117 -0.405 0.000 1.097 60 I CA 1.114 62.098 61.300 -0.527 0.000 1.363 60 I CB -0.465 37.124 38.000 -0.686 0.000 1.051 60 I HN 0.260 nan 8.210 nan 0.000 0.413 61 S N 0.760 116.251 115.700 -0.348 0.000 2.370 61 S HA -0.187 4.286 4.470 0.005 0.000 0.226 61 S C 2.048 176.686 174.600 0.064 0.000 1.033 61 S CA 1.518 59.621 58.200 -0.161 0.000 1.011 61 S CB -0.435 62.673 63.200 -0.153 0.000 0.852 61 S HN 0.403 nan 8.310 nan 0.000 0.457 62 F N 1.595 121.525 119.950 -0.034 0.000 2.102 62 F HA -0.106 4.422 4.527 0.001 0.000 0.298 62 F C 2.886 178.721 175.800 0.058 0.000 1.105 62 F CA 0.436 58.444 58.000 0.013 0.000 1.239 62 F CB -0.698 38.312 39.000 0.018 0.000 0.991 62 F HN 0.322 nan 8.300 nan 0.000 0.474 63 A N 1.051 124.031 122.820 0.267 0.000 1.892 63 A HA -0.207 4.116 4.320 0.005 0.000 0.218 63 A C 2.170 179.948 177.584 0.323 0.000 1.188 63 A CA 1.686 53.914 52.037 0.318 0.000 0.631 63 A CB -1.209 17.990 19.000 0.332 0.000 0.822 63 A HN 0.405 nan 8.150 nan 0.000 0.447 64 L N -0.944 120.415 121.223 0.225 0.000 2.046 64 L HA -0.216 4.127 4.340 0.005 0.000 0.208 64 L C 2.220 179.187 176.870 0.162 0.000 1.077 64 L CA 1.725 56.687 54.840 0.203 0.000 0.747 64 L CB -0.761 41.360 42.059 0.102 0.000 0.896 64 L HN 0.305 nan 8.230 nan 0.000 0.432 65 D N 0.106 120.596 120.400 0.150 0.000 2.117 65 D HA -0.128 4.515 4.640 0.005 0.000 0.197 65 D C 2.169 178.537 176.300 0.113 0.000 0.987 65 D CA 1.375 55.447 54.000 0.120 0.000 0.829 65 D CB -0.272 40.601 40.800 0.123 0.000 0.961 65 D HN 0.293 nan 8.370 nan 0.000 0.460 66 G N 0.485 109.371 108.800 0.144 0.000 2.418 66 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 66 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 66 G C 1.695 176.663 174.900 0.113 0.000 1.158 66 G CA 1.068 46.243 45.100 0.125 0.000 0.771 66 G HN 0.374 nan 8.290 nan 0.000 0.545 67 A N 1.261 124.167 122.820 0.143 0.000 1.908 67 A HA -0.108 4.215 4.320 0.005 0.000 0.218 67 A C 2.064 179.692 177.584 0.074 0.000 1.181 67 A CA 2.235 54.337 52.037 0.108 0.000 0.627 67 A CB -0.521 18.566 19.000 0.144 0.000 0.818 67 A HN 0.297 nan 8.150 nan 0.000 0.445 68 D N -0.065 120.381 120.400 0.078 0.000 2.263 68 D HA -0.068 4.575 4.640 0.005 0.000 0.208 68 D C 0.408 176.734 176.300 0.043 0.000 0.971 68 D CA 0.949 54.983 54.000 0.057 0.000 0.867 68 D CB -0.343 40.491 40.800 0.057 0.000 0.929 68 D HN 0.431 nan 8.370 nan 0.000 0.492 69 N N -0.585 118.143 118.700 0.047 0.000 2.378 69 N HA 0.299 5.042 4.740 0.005 0.000 0.243 69 N C 0.942 176.469 175.510 0.028 0.000 1.137 69 N CA 0.403 53.473 53.050 0.034 0.000 0.862 69 N CB 0.735 39.242 38.487 0.034 0.000 1.116 69 N HN 0.101 nan 8.380 nan 0.000 0.499 70 G N -1.260 107.556 108.800 0.026 0.000 2.184 70 G HA2 -0.263 3.700 3.960 0.005 0.000 0.264 70 G HA3 -0.263 3.700 3.960 0.005 0.000 0.264 70 G C 0.680 175.588 174.900 0.013 0.000 0.975 70 G CA 0.209 45.318 45.100 0.014 0.000 0.642 70 G HN 0.627 nan 8.290 nan 0.000 0.536 71 G N -0.740 108.078 108.800 0.030 0.000 2.611 71 G HA2 0.488 4.451 3.960 0.005 0.000 0.273 71 G HA3 0.488 4.451 3.960 0.005 0.000 0.273 71 G C 0.420 175.322 174.900 0.003 0.000 1.305 71 G CA 0.538 45.659 45.100 0.035 0.000 1.010 71 G HN 0.666 nan 8.290 nan 0.000 0.509 72 T N 0.466 115.009 114.554 -0.019 0.000 2.871 72 T HA 0.176 4.529 4.350 0.005 0.000 0.296 72 T C 0.307 174.864 174.700 -0.238 0.000 0.998 72 T CA 0.588 62.579 62.100 -0.182 0.000 1.162 72 T CB 0.793 69.490 68.868 -0.284 0.000 0.947 72 T HN 0.528 nan 8.240 nan 0.000 0.536 73 E N 3.098 123.154 120.200 -0.240 0.000 2.130 73 E HA 0.268 4.621 4.350 0.005 0.000 0.284 73 E C -1.312 175.149 176.600 -0.232 0.000 1.018 73 E CA -0.376 55.949 56.400 -0.125 0.000 0.817 73 E CB 0.255 29.920 29.700 -0.059 0.000 1.078 73 E HN 0.531 nan 8.360 nan 0.000 0.396 74 Y N 2.700 123.026 120.300 0.042 0.000 2.352 74 Y HA 0.217 4.769 4.550 0.003 0.000 0.326 74 Y C 1.017 176.805 175.900 -0.187 0.000 1.166 74 Y CA -0.483 57.552 58.100 -0.108 0.000 1.182 74 Y CB 1.522 39.758 38.460 -0.374 0.000 1.216 74 Y HN 0.575 nan 8.280 nan 0.000 0.474 75 D N 1.124 121.502 120.400 -0.038 0.000 2.333 75 D HA 0.173 4.816 4.640 0.005 0.000 0.208 75 D C 0.671 176.897 176.300 -0.123 0.000 0.984 75 D CA 0.716 54.688 54.000 -0.047 0.000 0.873 75 D CB 0.693 41.492 40.800 -0.002 0.000 0.935 75 D HN 0.757 nan 8.370 nan 0.000 0.521 76 G N -0.371 108.224 108.800 -0.341 0.000 2.559 76 G HA2 0.475 4.438 3.960 0.005 0.000 0.291 76 G HA3 0.475 4.438 3.960 0.005 0.000 0.291 76 G C -1.872 172.594 174.900 -0.724 0.000 1.424 76 G CA -0.826 44.072 45.100 -0.336 0.000 0.786 76 G HN -0.052 nan 8.290 nan 0.000 0.485 77 F N -0.723 119.227 119.950 0.000 0.000 2.576 77 F HA 0.671 5.201 4.527 0.005 0.000 0.313 77 F C -0.046 175.729 175.800 -0.042 0.000 1.078 77 F CA -1.031 56.938 58.000 -0.051 0.000 0.921 77 F CB 2.731 41.687 39.000 -0.073 0.000 1.232 77 F HN 0.301 nan 8.300 nan 0.000 0.459 78 V N 1.972 121.950 119.914 0.106 0.000 2.448 78 V HA 0.791 4.914 4.120 0.005 0.000 0.295 78 V C -0.387 175.729 176.094 0.037 0.000 1.025 78 V CA -0.957 61.372 62.300 0.048 0.000 0.859 78 V CB 1.382 33.201 31.823 -0.006 0.000 0.988 78 V HN 0.908 nan 8.190 nan 0.000 0.431 79 A N 6.574 129.410 122.820 0.026 0.000 2.258 79 A HA 0.859 5.182 4.320 0.005 0.000 0.316 79 A C -0.712 176.868 177.584 -0.006 0.000 1.279 79 A CA -0.404 51.633 52.037 0.001 0.000 0.876 79 A CB 0.372 19.364 19.000 -0.012 0.000 1.170 79 A HN 0.814 nan 8.150 nan 0.000 0.520 80 L N 2.422 123.638 121.223 -0.011 0.000 2.334 80 L HA 0.886 5.229 4.340 0.005 0.000 0.276 80 L C 0.546 177.412 176.870 -0.006 0.000 1.014 80 L CA -0.495 54.338 54.840 -0.013 0.000 0.815 80 L CB 2.269 44.317 42.059 -0.018 0.000 1.268 80 L HN 0.865 nan 8.230 nan 0.000 0.428 81 G N 0.383 109.177 108.800 -0.010 0.000 2.547 81 G HA2 0.563 4.526 3.960 0.005 0.000 0.291 81 G HA3 0.563 4.526 3.960 0.005 0.000 0.291 81 G C -1.551 173.344 174.900 -0.009 0.000 1.471 81 G CA -0.362 44.744 45.100 0.011 0.000 0.798 81 G HN 0.331 nan 8.290 nan 0.000 0.504 82 T N 0.430 115.001 114.554 0.029 0.000 3.050 82 T HA 0.524 4.878 4.350 0.005 0.000 0.310 82 T C -0.695 174.022 174.700 0.028 0.000 0.978 82 T CA -0.371 61.705 62.100 -0.039 0.000 1.013 82 T CB 1.533 70.316 68.868 -0.143 0.000 1.000 82 T HN 0.606 nan 8.240 nan 0.000 0.447 83 V N 5.028 124.927 119.914 -0.025 0.000 2.384 83 V HA 0.552 4.675 4.120 0.005 0.000 0.287 83 V C -0.228 175.794 176.094 -0.119 0.000 1.020 83 V CA -0.791 61.531 62.300 0.036 0.000 0.850 83 V CB 1.400 33.268 31.823 0.075 0.000 0.987 83 V HN 0.806 nan 8.190 nan 0.000 0.436 84 I N 4.657 125.100 120.570 -0.212 0.000 2.382 84 I HA 0.453 4.626 4.170 0.005 0.000 0.286 84 I C 0.556 176.336 176.117 -0.562 0.000 1.002 84 I CA -0.592 60.502 61.300 -0.343 0.000 1.135 84 I CB 1.398 39.184 38.000 -0.357 0.000 1.288 84 I HN 0.569 nan 8.210 nan 0.000 0.448 85 R N 5.072 125.333 120.500 -0.397 0.000 2.507 85 R HA 0.141 4.484 4.340 0.005 0.000 0.341 85 R C 0.371 176.400 176.300 -0.452 0.000 0.960 85 R CA 0.392 56.246 56.100 -0.411 0.000 1.032 85 R CB 0.230 30.414 30.300 -0.193 0.000 0.933 85 R HN 0.926 nan 8.270 nan 0.000 0.418 86 G N 3.093 111.462 108.800 -0.719 0.000 3.157 86 G HA2 0.025 3.988 3.960 0.005 0.000 0.206 86 G HA3 0.025 3.988 3.960 0.005 0.000 0.206 86 G C 0.232 175.114 174.900 -0.031 0.000 1.903 86 G CA -0.130 44.762 45.100 -0.347 0.000 0.771 86 G HN 0.623 nan 8.290 nan 0.000 0.750 87 E N -0.440 119.852 120.200 0.153 0.000 2.206 87 E HA 0.129 4.482 4.350 0.005 0.000 0.195 87 E C 0.560 177.356 176.600 0.326 0.000 0.935 87 E CA 0.187 56.713 56.400 0.209 0.000 0.875 87 E CB 0.238 30.035 29.700 0.162 0.000 0.841 87 E HN 0.259 nan 8.360 nan 0.000 0.477 88 T N 0.495 115.340 114.554 0.484 0.000 2.856 88 T HA -0.009 4.344 4.350 0.005 0.000 0.306 88 T C 0.101 175.009 174.700 0.346 0.000 1.062 88 T CA 0.118 62.400 62.100 0.303 0.000 1.083 88 T CB 0.389 69.262 68.868 0.008 0.000 0.984 88 T HN 0.085 nan 8.240 nan 0.000 0.542 89 Y N 0.366 120.696 120.300 0.051 0.000 2.490 89 Y HA 0.066 4.619 4.550 0.005 0.000 0.281 89 Y C 1.762 177.625 175.900 -0.061 0.000 1.174 89 Y CA 0.287 58.413 58.100 0.043 0.000 1.295 89 Y CB -0.087 38.383 38.460 0.018 0.000 1.062 89 Y HN 0.687 nan 8.280 nan 0.000 0.522 90 H N -0.287 118.615 119.070 -0.280 0.000 2.727 90 H HA 0.117 4.676 4.556 0.005 0.000 0.312 90 H C -0.175 174.710 175.328 -0.739 0.000 1.204 90 H CA 0.427 56.201 56.048 -0.456 0.000 1.122 90 H CB -0.659 28.811 29.762 -0.487 0.000 1.453 90 H HN 0.362 nan 8.280 nan 0.000 0.514 91 F N -1.636 118.263 119.950 -0.085 0.000 2.754 91 F HA 0.075 4.605 4.527 0.005 0.000 0.316 91 F C 1.953 177.658 175.800 -0.158 0.000 0.959 91 F CA -0.433 57.507 58.000 -0.101 0.000 1.148 91 F CB 0.617 39.572 39.000 -0.075 0.000 0.951 91 F HN 0.136 nan 8.300 nan 0.000 0.625 92 D N 1.128 121.500 120.400 -0.047 0.000 2.149 92 D HA -0.031 4.612 4.640 0.005 0.000 0.201 92 D C 2.280 178.506 176.300 -0.124 0.000 0.972 92 D CA 1.330 55.264 54.000 -0.110 0.000 0.835 92 D CB 0.097 40.779 40.800 -0.197 0.000 0.966 92 D HN 0.263 nan 8.370 nan 0.000 0.476 93 I N 0.850 121.314 120.570 -0.177 0.000 2.202 93 I HA -0.212 3.961 4.170 0.005 0.000 0.242 93 I C 2.511 178.501 176.117 -0.212 0.000 1.091 93 I CA 0.619 61.798 61.300 -0.201 0.000 1.368 93 I CB -0.251 37.581 38.000 -0.281 0.000 1.058 93 I HN -0.143 nan 8.210 nan 0.000 0.410 94 V N 0.359 120.111 119.914 -0.271 0.000 2.343 94 V HA -0.269 3.854 4.120 0.005 0.000 0.247 94 V C 2.536 178.573 176.094 -0.095 0.000 1.051 94 V CA 2.125 64.314 62.300 -0.185 0.000 1.036 94 V CB -0.727 31.015 31.823 -0.135 0.000 0.654 94 V HN 0.370 nan 8.190 nan 0.000 0.451 95 S N 0.759 116.417 115.700 -0.071 0.000 2.344 95 S HA -0.228 4.245 4.470 0.005 0.000 0.217 95 S C 1.822 176.384 174.600 -0.064 0.000 1.033 95 S CA 2.161 60.327 58.200 -0.056 0.000 1.017 95 S CB -0.582 62.587 63.200 -0.051 0.000 0.941 95 S HN 0.695 nan 8.310 nan 0.000 0.430 96 N N 1.113 119.771 118.700 -0.070 0.000 2.084 96 N HA -0.086 4.657 4.740 0.005 0.000 0.190 96 N C 1.708 177.181 175.510 -0.063 0.000 1.030 96 N CA 1.211 54.224 53.050 -0.063 0.000 0.849 96 N CB -0.173 38.278 38.487 -0.062 0.000 1.012 96 N HN 0.236 nan 8.380 nan 0.000 0.423 97 E N 0.272 120.427 120.200 -0.075 0.000 2.150 97 E HA -0.100 4.253 4.350 0.005 0.000 0.193 97 E C 2.109 178.669 176.600 -0.067 0.000 0.985 97 E CA 0.973 57.331 56.400 -0.071 0.000 0.814 97 E CB -0.378 29.271 29.700 -0.085 0.000 0.752 97 E HN 0.494 nan 8.360 nan 0.000 0.466 98 S N 0.200 115.860 115.700 -0.068 0.000 2.371 98 S HA -0.141 4.332 4.470 0.005 0.000 0.224 98 S C 2.428 176.995 174.600 -0.056 0.000 1.029 98 S CA 1.030 59.193 58.200 -0.062 0.000 0.978 98 S CB -0.814 62.353 63.200 -0.055 0.000 0.833 98 S HN 0.388 nan 8.310 nan 0.000 0.466 99 C N 2.585 121.854 119.300 -0.051 0.000 2.432 99 C HA 0.020 4.483 4.460 0.005 0.000 0.277 99 C C 3.031 177.996 174.990 -0.042 0.000 1.249 99 C CA 1.431 60.423 59.018 -0.043 0.000 1.725 99 C CB -1.418 26.298 27.740 -0.041 0.000 2.028 99 C HN 0.739 nan 8.230 nan 0.000 0.477 100 R N 0.686 121.159 120.500 -0.045 0.000 2.083 100 R HA -0.100 4.243 4.340 0.005 0.000 0.237 100 R C 2.341 178.614 176.300 -0.046 0.000 1.137 100 R CA 2.031 58.106 56.100 -0.041 0.000 0.951 100 R CB -0.695 29.580 30.300 -0.042 0.000 0.851 100 R HN 0.564 nan 8.270 nan 0.000 0.434 101 A N 1.401 124.189 122.820 -0.054 0.000 1.877 101 A HA -0.138 4.185 4.320 0.005 0.000 0.216 101 A C 2.315 179.858 177.584 -0.069 0.000 1.186 101 A CA 1.320 53.320 52.037 -0.062 0.000 0.620 101 A CB -0.613 18.344 19.000 -0.071 0.000 0.822 101 A HN 0.381 nan 8.150 nan 0.000 0.443 102 L N -0.914 120.268 121.223 -0.068 0.000 2.017 102 L HA -0.172 4.171 4.340 0.005 0.000 0.208 102 L C 2.879 179.718 176.870 -0.051 0.000 1.073 102 L CA 1.888 56.687 54.840 -0.069 0.000 0.745 102 L CB -0.853 41.172 42.059 -0.057 0.000 0.894 102 L HN 0.381 nan 8.230 nan 0.000 0.432 103 T N -1.099 113.432 114.554 -0.038 0.000 2.652 103 T HA -0.247 4.106 4.350 0.005 0.000 0.267 103 T C 1.561 176.243 174.700 -0.030 0.000 1.039 103 T CA 1.736 63.820 62.100 -0.027 0.000 1.153 103 T CB -0.299 68.555 68.868 -0.023 0.000 0.863 103 T HN 0.318 nan 8.240 nan 0.000 0.428 104 D N 0.755 121.134 120.400 -0.036 0.000 2.133 104 D HA -0.096 4.547 4.640 0.005 0.000 0.195 104 D C 2.051 178.328 176.300 -0.040 0.000 0.997 104 D CA 0.742 54.721 54.000 -0.035 0.000 0.840 104 D CB -0.381 40.396 40.800 -0.037 0.000 0.947 104 D HN 0.206 nan 8.370 nan 0.000 0.452 105 L N 0.623 121.813 121.223 -0.055 0.000 2.083 105 L HA -0.135 4.208 4.340 0.005 0.000 0.209 105 L C 2.443 179.281 176.870 -0.053 0.000 1.083 105 L CA 2.324 57.122 54.840 -0.069 0.000 0.752 105 L CB -0.999 40.993 42.059 -0.112 0.000 0.899 105 L HN 0.129 nan 8.230 nan 0.000 0.433 106 S N -1.946 113.732 115.700 -0.038 0.000 2.383 106 S HA -0.134 4.339 4.470 0.005 0.000 0.227 106 S C 1.883 176.482 174.600 -0.001 0.000 1.026 106 S CA 1.350 59.546 58.200 -0.008 0.000 0.981 106 S CB -1.006 62.198 63.200 0.007 0.000 0.818 106 S HN 0.243 nan 8.310 nan 0.000 0.472 107 V N 1.953 121.860 119.914 -0.013 0.000 2.302 107 V HA -0.050 4.073 4.120 0.005 0.000 0.243 107 V C 2.903 178.988 176.094 -0.014 0.000 1.036 107 V CA 2.083 64.374 62.300 -0.015 0.000 1.020 107 V CB -0.920 30.891 31.823 -0.020 0.000 0.657 107 V HN 0.514 nan 8.190 nan 0.000 0.453 108 E N 0.644 120.833 120.200 -0.017 0.000 2.097 108 E HA -0.228 4.125 4.350 0.005 0.000 0.196 108 E C 1.957 178.553 176.600 -0.007 0.000 1.000 108 E CA 1.635 58.026 56.400 -0.015 0.000 0.804 108 E CB -0.114 29.574 29.700 -0.021 0.000 0.740 108 E HN 0.560 nan 8.360 nan 0.000 0.454 109 E N -0.410 119.787 120.200 -0.005 0.000 2.481 109 E HA 0.142 4.495 4.350 0.005 0.000 0.198 109 E C -0.242 176.378 176.600 0.033 0.000 1.027 109 E CA 0.248 56.656 56.400 0.012 0.000 0.900 109 E CB 0.469 30.170 29.700 0.002 0.000 0.993 109 E HN 0.038 nan 8.360 nan 0.000 0.482 110 S N 0.855 116.569 115.700 0.024 0.000 3.608 110 S HA -0.185 4.288 4.470 0.005 0.000 0.382 110 S C 0.222 174.865 174.600 0.072 0.000 0.945 110 S CA 0.670 58.890 58.200 0.034 0.000 1.256 110 S CB -2.009 61.207 63.200 0.027 0.000 0.913 110 S HN 0.447 nan 8.310 nan 0.000 0.518 111 I N -2.503 118.120 120.570 0.088 0.000 2.957 111 I HA 0.925 5.098 4.170 0.005 0.000 0.310 111 I C 0.016 176.229 176.117 0.160 0.000 1.063 111 I CA -1.585 59.811 61.300 0.160 0.000 1.033 111 I CB 2.139 40.287 38.000 0.245 0.000 1.230 111 I HN 0.158 nan 8.210 nan 0.000 0.447 112 A N 5.344 128.281 122.820 0.194 0.000 2.310 112 A HA 0.715 5.038 4.320 0.005 0.000 0.300 112 A C -0.424 177.285 177.584 0.209 0.000 1.269 112 A CA -0.215 51.913 52.037 0.153 0.000 0.909 112 A CB -0.399 18.660 19.000 0.100 0.000 1.144 112 A HN 0.630 nan 8.150 nan 0.000 0.540 113 I N 2.698 123.361 120.570 0.155 0.000 2.447 113 I HA 0.401 4.574 4.170 0.005 0.000 0.287 113 I C 0.701 176.872 176.117 0.092 0.000 1.023 113 I CA -0.552 60.840 61.300 0.153 0.000 1.083 113 I CB 2.270 40.329 38.000 0.098 0.000 1.245 113 I HN 0.672 nan 8.210 nan 0.000 0.434 114 G N 3.979 112.830 108.800 0.085 0.000 2.320 114 G HA2 0.135 4.098 3.960 0.005 0.000 0.300 114 G HA3 0.135 4.098 3.960 0.005 0.000 0.300 114 G C -0.315 174.614 174.900 0.049 0.000 1.126 114 G CA -0.340 44.797 45.100 0.061 0.000 0.896 114 G HN 0.578 nan 8.290 nan 0.000 0.436 115 N N 2.156 120.881 118.700 0.041 0.000 2.602 115 N HA 0.205 4.948 4.740 0.005 0.000 0.238 115 N C 0.887 176.409 175.510 0.020 0.000 1.084 115 N CA -0.288 52.775 53.050 0.022 0.000 0.952 115 N CB 1.092 39.587 38.487 0.013 0.000 1.244 115 N HN 0.444 nan 8.380 nan 0.000 0.512 116 G N 3.260 112.068 108.800 0.012 0.000 3.820 116 G HA2 0.221 4.184 3.960 0.005 0.000 0.293 116 G HA3 0.221 4.184 3.960 0.005 0.000 0.293 116 G C 0.370 175.258 174.900 -0.020 0.000 1.152 116 G CA -0.296 44.807 45.100 0.004 0.000 0.921 116 G HN 0.548 nan 8.290 nan 0.000 0.544 117 I N 2.026 122.579 120.570 -0.027 0.000 2.322 117 I HA 0.197 4.371 4.170 0.005 0.000 0.292 117 I C 0.071 176.150 176.117 -0.063 0.000 1.060 117 I CA -0.256 61.021 61.300 -0.038 0.000 1.309 117 I CB 1.133 39.113 38.000 -0.033 0.000 1.415 117 I HN -0.073 nan 8.210 nan 0.000 0.492 118 L N 6.479 127.651 121.223 -0.085 0.000 2.326 118 L HA 0.434 4.777 4.340 0.005 0.000 0.278 118 L C -0.012 176.768 176.870 -0.151 0.000 1.092 118 L CA -0.315 54.438 54.840 -0.144 0.000 0.810 118 L CB 0.822 42.776 42.059 -0.176 0.000 1.153 118 L HN 0.499 nan 8.230 nan 0.000 0.439 119 T N 2.983 117.426 114.554 -0.185 0.000 2.892 119 T HA 0.510 4.863 4.350 0.005 0.000 0.311 119 T C -0.215 174.349 174.700 -0.227 0.000 1.033 119 T CA -0.497 61.506 62.100 -0.163 0.000 0.991 119 T CB 1.357 70.153 68.868 -0.119 0.000 0.981 119 T HN 0.447 nan 8.240 nan 0.000 0.457 120 V N 1.074 120.846 119.914 -0.236 0.000 3.001 120 V HA 0.704 4.827 4.120 0.005 0.000 0.314 120 V C 1.074 177.053 176.094 -0.192 0.000 1.099 120 V CA -1.008 61.144 62.300 -0.246 0.000 0.989 120 V CB 2.171 33.826 31.823 -0.280 0.000 1.040 120 V HN 0.520 nan 8.190 nan 0.000 0.434 121 E N 1.967 122.078 120.200 -0.149 0.000 2.208 121 E HA 0.027 4.380 4.350 0.005 0.000 0.193 121 E C 0.435 176.958 176.600 -0.128 0.000 0.988 121 E CA 1.715 58.041 56.400 -0.124 0.000 0.828 121 E CB -0.004 29.647 29.700 -0.082 0.000 0.763 121 E HN 1.038 nan 8.360 nan 0.000 0.478 122 N N -2.546 116.081 118.700 -0.122 0.000 3.179 122 N HA 0.016 4.759 4.740 0.005 0.000 0.250 122 N C 0.315 175.757 175.510 -0.113 0.000 1.507 122 N CA -0.245 52.739 53.050 -0.110 0.000 0.883 122 N CB 0.088 38.542 38.487 -0.055 0.000 1.435 122 N HN -0.118 nan 8.380 nan 0.000 0.532 123 E N -0.101 120.054 120.200 -0.076 0.000 2.058 123 E HA -0.311 4.042 4.350 0.005 0.000 0.194 123 E C 1.114 177.766 176.600 0.087 0.000 0.997 123 E CA 1.675 58.051 56.400 -0.041 0.000 0.801 123 E CB -0.013 29.727 29.700 0.067 0.000 0.746 123 E HN 0.703 nan 8.360 nan 0.000 0.450 124 E N -0.290 119.974 120.200 0.107 0.000 2.058 124 E HA -0.258 4.095 4.350 0.005 0.000 0.194 124 E C 2.132 178.812 176.600 0.135 0.000 0.997 124 E CA 1.363 57.852 56.400 0.149 0.000 0.801 124 E CB 0.057 29.805 29.700 0.079 0.000 0.746 124 E HN 0.242 nan 8.360 nan 0.000 0.450 125 Q N -0.122 119.720 119.800 0.070 0.000 2.230 125 Q HA -0.036 4.307 4.340 0.005 0.000 0.202 125 Q C 2.046 178.119 176.000 0.122 0.000 0.963 125 Q CA 1.151 57.024 55.803 0.117 0.000 0.866 125 Q CB -0.268 28.513 28.738 0.071 0.000 0.931 125 Q HN 0.406 nan 8.270 nan 0.000 0.452 126 A N -0.285 122.500 122.820 -0.058 0.000 1.902 126 A HA -0.171 4.152 4.320 0.005 0.000 0.217 126 A C 1.871 179.322 177.584 -0.222 0.000 1.181 126 A CA 1.164 53.066 52.037 -0.226 0.000 0.623 126 A CB -0.959 17.771 19.000 -0.450 0.000 0.818 126 A HN 0.445 nan 8.150 nan 0.000 0.443 127 W N -0.404 120.879 121.300 -0.028 0.000 2.409 127 W HA -0.074 4.589 4.660 0.006 0.000 0.299 127 W C 2.282 178.786 176.519 -0.026 0.000 1.203 127 W CA 1.136 58.466 57.345 -0.025 0.000 1.298 127 W CB -0.473 28.970 29.460 -0.029 0.000 1.127 127 W HN 0.108 nan 8.180 nan 0.000 0.528 128 V N -0.154 119.871 119.914 0.185 0.000 2.392 128 V HA -0.353 3.770 4.120 0.005 0.000 0.249 128 V C 2.091 178.113 176.094 -0.119 0.000 1.059 128 V CA 1.960 64.270 62.300 0.018 0.000 1.051 128 V CB -0.967 30.826 31.823 -0.050 0.000 0.658 128 V HN 0.328 nan 8.190 nan 0.000 0.455 129 H N -0.548 118.487 119.070 -0.058 0.000 2.384 129 H HA 0.144 4.704 4.556 0.005 0.000 0.300 129 H C 2.362 177.624 175.328 -0.109 0.000 1.057 129 H CA 1.356 57.334 56.048 -0.117 0.000 1.370 129 H CB 0.029 29.703 29.762 -0.146 0.000 1.417 129 H HN 0.470 nan 8.280 nan 0.000 0.527 130 A N 1.806 124.630 122.820 0.008 0.000 1.929 130 A HA -0.067 4.256 4.320 0.005 0.000 0.216 130 A C 1.333 178.930 177.584 0.022 0.000 1.176 130 A CA 0.283 52.292 52.037 -0.047 0.000 0.628 130 A CB -0.218 18.659 19.000 -0.204 0.000 0.816 130 A HN 0.207 nan 8.150 nan 0.000 0.444 131 R N -0.045 120.511 120.500 0.094 0.000 2.442 131 R HA 0.164 4.507 4.340 0.005 0.000 0.291 131 R C 1.172 177.518 176.300 0.076 0.000 1.069 131 R CA -0.155 56.023 56.100 0.129 0.000 1.022 131 R CB 0.525 30.937 30.300 0.187 0.000 0.976 131 R HN 0.490 nan 8.270 nan 0.000 0.443 132 R N 2.417 122.963 120.500 0.078 0.000 2.105 132 R HA -0.205 4.138 4.340 0.005 0.000 0.239 132 R C 0.563 176.903 176.300 0.068 0.000 1.135 132 R CA 1.837 57.982 56.100 0.074 0.000 0.967 132 R CB 0.199 30.538 30.300 0.065 0.000 0.861 132 R HN 0.578 nan 8.270 nan 0.000 0.442 133 E N 0.193 120.428 120.200 0.058 0.000 2.472 133 E HA -0.074 4.279 4.350 0.005 0.000 0.200 133 E C 0.405 177.024 176.600 0.032 0.000 1.046 133 E CA 0.754 57.179 56.400 0.043 0.000 0.871 133 E CB 0.045 29.765 29.700 0.033 0.000 0.806 133 E HN 0.355 nan 8.360 nan 0.000 0.533 134 D N -0.895 119.521 120.400 0.027 0.000 3.600 134 D HA 0.139 4.782 4.640 0.005 0.000 0.192 134 D C 1.186 177.461 176.300 -0.042 0.000 1.100 134 D CA -0.271 53.723 54.000 -0.011 0.000 1.334 134 D CB 0.403 41.191 40.800 -0.021 0.000 0.959 134 D HN -0.287 nan 8.370 nan 0.000 0.221 135 K N 0.685 121.000 120.400 -0.142 0.000 2.209 135 K HA -0.108 4.216 4.320 0.005 0.000 0.204 135 K C -0.079 176.373 176.600 -0.246 0.000 1.048 135 K CA 0.764 56.888 56.287 -0.270 0.000 0.940 135 K CB -0.343 31.864 32.500 -0.489 0.000 0.729 135 K HN 0.367 nan 8.250 nan 0.000 0.451 136 D N 0.880 121.238 120.400 -0.070 0.000 2.697 136 D HA -0.147 4.496 4.640 0.005 0.000 0.235 136 D C 0.644 176.970 176.300 0.044 0.000 1.167 136 D CA 0.408 54.444 54.000 0.060 0.000 0.656 136 D CB -0.352 40.586 40.800 0.230 0.000 1.025 136 D HN -0.023 nan 8.370 nan 0.000 0.419 137 K N -0.568 119.770 120.400 -0.103 0.000 2.209 137 K HA -0.028 4.295 4.320 0.005 0.000 0.204 137 K C 2.156 178.796 176.600 0.066 0.000 1.048 137 K CA 1.244 57.475 56.287 -0.093 0.000 0.940 137 K CB -0.558 31.900 32.500 -0.071 0.000 0.729 137 K HN 0.474 nan 8.250 nan 0.000 0.451 138 G N 0.712 109.546 108.800 0.057 0.000 2.402 138 G HA2 -0.186 3.777 3.960 0.005 0.000 0.216 138 G HA3 -0.186 3.777 3.960 0.005 0.000 0.216 138 G C 1.688 176.642 174.900 0.091 0.000 1.162 138 G CA 0.960 46.089 45.100 0.049 0.000 0.777 138 G HN 0.419 nan 8.290 nan 0.000 0.539 139 G N 0.179 109.071 108.800 0.153 0.000 2.422 139 G HA2 -0.066 3.897 3.960 0.005 0.000 0.218 139 G HA3 -0.066 3.897 3.960 0.005 0.000 0.218 139 G C 1.549 176.556 174.900 0.178 0.000 1.140 139 G CA 0.518 45.707 45.100 0.147 0.000 0.775 139 G HN 0.299 nan 8.290 nan 0.000 0.545 140 F N 1.781 121.730 119.950 -0.001 0.000 2.146 140 F HA 0.097 4.627 4.527 0.004 0.000 0.298 140 F C 2.982 178.784 175.800 0.003 0.000 1.096 140 F CA 0.658 58.660 58.000 0.005 0.000 1.275 140 F CB -0.614 38.393 39.000 0.011 0.000 1.008 140 F HN 0.237 nan 8.300 nan 0.000 0.480 141 A N -0.169 122.771 122.820 0.200 0.000 1.898 141 A HA -0.019 4.304 4.320 0.005 0.000 0.216 141 A C 2.414 180.034 177.584 0.060 0.000 1.181 141 A CA 1.673 53.772 52.037 0.104 0.000 0.620 141 A CB -1.266 17.775 19.000 0.068 0.000 0.819 141 A HN 0.288 nan 8.150 nan 0.000 0.442 142 A N -0.278 122.568 122.820 0.042 0.000 1.930 142 A HA -0.132 4.191 4.320 0.005 0.000 0.217 142 A C 2.251 179.841 177.584 0.009 0.000 1.175 142 A CA 1.493 53.536 52.037 0.009 0.000 0.627 142 A CB -0.391 18.601 19.000 -0.015 0.000 0.815 142 A HN 0.546 nan 8.150 nan 0.000 0.443 143 R N -0.673 119.827 120.500 -0.000 0.000 2.090 143 R HA 0.044 4.387 4.340 0.005 0.000 0.228 143 R C 2.478 178.771 176.300 -0.011 0.000 1.110 143 R CA 1.001 57.084 56.100 -0.029 0.000 0.973 143 R CB -0.398 29.841 30.300 -0.101 0.000 0.869 143 R HN 0.487 nan 8.270 nan 0.000 0.440 144 A N 1.348 124.177 122.820 0.015 0.000 1.933 144 A HA -0.137 4.186 4.320 0.005 0.000 0.218 144 A C 2.345 179.951 177.584 0.036 0.000 1.175 144 A CA 1.739 53.796 52.037 0.033 0.000 0.628 144 A CB -0.600 18.437 19.000 0.062 0.000 0.814 144 A HN 0.394 nan 8.150 nan 0.000 0.444 145 A N -0.255 122.588 122.820 0.037 0.000 1.877 145 A HA -0.036 4.287 4.320 0.005 0.000 0.216 145 A C 2.153 179.755 177.584 0.029 0.000 1.186 145 A CA 1.486 53.547 52.037 0.040 0.000 0.620 145 A CB -0.614 18.406 19.000 0.033 0.000 0.822 145 A HN 0.467 nan 8.150 nan 0.000 0.443 146 L N -0.647 120.587 121.223 0.017 0.000 2.131 146 L HA -0.153 4.190 4.340 0.005 0.000 0.210 146 L C 2.739 179.618 176.870 0.015 0.000 1.092 146 L CA 1.632 56.480 54.840 0.014 0.000 0.759 146 L CB -0.743 41.321 42.059 0.007 0.000 0.903 146 L HN 0.357 nan 8.230 nan 0.000 0.435 147 T N -0.591 113.972 114.554 0.014 0.000 2.777 147 T HA -0.146 4.208 4.350 0.005 0.000 0.266 147 T C 1.954 176.677 174.700 0.039 0.000 1.040 147 T CA 1.143 63.254 62.100 0.018 0.000 1.141 147 T CB -0.063 68.813 68.868 0.014 0.000 0.868 147 T HN 0.132 nan 8.240 nan 0.000 0.444 148 M N 0.506 120.136 119.600 0.050 0.000 2.229 148 M HA 0.132 4.615 4.480 0.005 0.000 0.264 148 M C 2.271 178.617 176.300 0.076 0.000 1.063 148 M CA 1.058 56.402 55.300 0.072 0.000 1.114 148 M CB -1.142 31.503 32.600 0.075 0.000 1.387 148 M HN 0.269 nan 8.290 nan 0.000 0.420 149 I N -0.138 120.465 120.570 0.055 0.000 2.315 149 I HA -0.193 3.980 4.170 0.005 0.000 0.248 149 I C 2.502 178.646 176.117 0.045 0.000 1.117 149 I CA 1.290 62.619 61.300 0.049 0.000 1.404 149 I CB -0.767 37.249 38.000 0.028 0.000 1.071 149 I HN 0.316 nan 8.210 nan 0.000 0.419 150 G N 0.949 109.768 108.800 0.032 0.000 2.418 150 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 150 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 150 G C 1.682 176.589 174.900 0.012 0.000 1.158 150 G CA 0.426 45.534 45.100 0.013 0.000 0.771 150 G HN 0.270 nan 8.290 nan 0.000 0.545 151 L N -0.306 120.948 121.223 0.052 0.000 2.141 151 L HA 0.036 4.379 4.340 0.005 0.000 0.209 151 L C 2.876 179.875 176.870 0.215 0.000 1.094 151 L CA 0.991 55.890 54.840 0.099 0.000 0.763 151 L CB -0.300 41.889 42.059 0.217 0.000 0.908 151 L HN 0.177 nan 8.230 nan 0.000 0.437 152 R N 0.718 121.326 120.500 0.180 0.000 2.073 152 R HA -0.163 4.181 4.340 0.005 0.000 0.234 152 R C 2.281 178.667 176.300 0.143 0.000 1.134 152 R CA 1.487 57.700 56.100 0.187 0.000 0.952 152 R CB 0.019 30.394 30.300 0.124 0.000 0.850 152 R HN 0.202 nan 8.270 nan 0.000 0.433 153 K N 0.191 120.635 120.400 0.074 0.000 2.097 153 K HA -0.155 4.168 4.320 0.005 0.000 0.205 153 K C 2.062 178.664 176.600 0.003 0.000 1.050 153 K CA 1.464 57.774 56.287 0.038 0.000 0.938 153 K CB -0.094 32.415 32.500 0.015 0.000 0.718 153 K HN 0.117 nan 8.250 nan 0.000 0.442 154 K N 0.844 121.207 120.400 -0.062 0.000 2.020 154 K HA -0.162 4.161 4.320 0.005 0.000 0.212 154 K C 1.448 177.915 176.600 -0.223 0.000 1.050 154 K CA 1.656 57.819 56.287 -0.207 0.000 0.929 154 K CB -0.180 32.086 32.500 -0.390 0.000 0.714 154 K HN 0.033 nan 8.250 nan 0.000 0.443 155 F N 0.720 120.677 119.950 0.012 0.000 2.805 155 F HA 0.150 4.682 4.527 0.008 0.000 0.301 155 F C 1.301 177.109 175.800 0.013 0.000 1.196 155 F CA 0.628 58.635 58.000 0.012 0.000 1.439 155 F CB 0.017 39.025 39.000 0.014 0.000 1.117 155 F HN 0.381 nan 8.300 nan 0.000 0.581 156 G N 0.791 109.668 108.800 0.128 0.000 2.283 156 G HA2 -0.156 3.807 3.960 0.005 0.000 0.280 156 G HA3 -0.156 3.807 3.960 0.005 0.000 0.280 156 G C 0.329 175.290 174.900 0.101 0.000 1.029 156 G CA 0.045 45.198 45.100 0.089 0.000 0.840 156 G HN 0.689 nan 8.290 nan 0.000 0.505 157 A N 0.000 122.897 122.820 0.128 0.000 2.254 157 A HA 0.000 4.323 4.320 0.005 0.000 0.244 157 A CA 0.000 52.098 52.037 0.101 0.000 0.836 157 A CB 0.000 19.067 19.000 0.111 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486