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 1ha7_1_U DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 K N 2.179 122.516 120.400 -0.105 0.000 2.606 2 K HA 0.594 4.914 4.320 0.000 0.000 0.196 2 K C -1.299 175.249 176.600 -0.087 0.000 1.048 2 K CA -0.080 56.156 56.287 -0.085 0.000 1.017 2 K CB 0.466 32.921 32.500 -0.075 0.000 1.413 2 K HN 0.807 nan 8.250 nan 0.000 0.568 3 T N -0.766 113.738 114.554 -0.083 0.000 2.926 3 T HA 0.427 4.777 4.350 0.000 0.000 0.289 3 T C -2.178 172.472 174.700 -0.082 0.000 1.054 3 T CA -2.057 59.994 62.100 -0.082 0.000 1.015 3 T CB 1.646 70.462 68.868 -0.087 0.000 1.167 3 T HN -0.010 nan 8.240 nan 0.000 0.526 4 P HA -0.036 nan 4.420 nan 0.000 0.214 4 P C 1.807 179.038 177.300 -0.116 0.000 1.163 4 P CA 1.019 64.056 63.100 -0.105 0.000 0.883 4 P CB -0.089 31.530 31.700 -0.135 0.000 0.788 5 L N -0.966 120.172 121.223 -0.141 0.000 1.989 5 L HA -0.189 4.151 4.340 0.000 0.000 0.211 5 L C 2.630 179.452 176.870 -0.080 0.000 1.071 5 L CA 2.597 57.364 54.840 -0.122 0.000 0.749 5 L CB -2.091 39.895 42.059 -0.121 0.000 0.890 5 L HN 0.162 nan 8.230 nan 0.000 0.431 6 T N -3.408 111.102 114.554 -0.073 0.000 2.867 6 T HA -0.142 4.208 4.350 0.000 0.000 0.268 6 T C 1.669 176.334 174.700 -0.058 0.000 1.057 6 T CA 0.912 62.976 62.100 -0.061 0.000 1.136 6 T CB -0.197 68.634 68.868 -0.061 0.000 0.874 6 T HN 0.288 nan 8.240 nan 0.000 0.466 7 E N 1.478 121.642 120.200 -0.061 0.000 2.072 7 E HA 0.004 4.354 4.350 0.000 0.000 0.191 7 E C 2.693 179.264 176.600 -0.049 0.000 0.985 7 E CA 1.164 57.532 56.400 -0.052 0.000 0.801 7 E CB -0.477 29.193 29.700 -0.051 0.000 0.750 7 E HN 0.702 nan 8.360 nan 0.000 0.452 8 A N 1.222 124.008 122.820 -0.056 0.000 1.883 8 A HA -0.152 4.168 4.320 0.000 0.000 0.217 8 A C 2.598 180.154 177.584 -0.047 0.000 1.186 8 A CA 1.494 53.500 52.037 -0.052 0.000 0.624 8 A CB -0.780 18.181 19.000 -0.065 0.000 0.822 8 A HN 0.119 nan 8.150 nan 0.000 0.444 9 V N -0.065 119.819 119.914 -0.049 0.000 2.343 9 V HA -0.220 3.900 4.120 0.000 0.000 0.247 9 V C 2.790 178.855 176.094 -0.049 0.000 1.051 9 V CA 2.323 64.594 62.300 -0.049 0.000 1.036 9 V CB -0.826 30.968 31.823 -0.048 0.000 0.654 9 V HN 0.564 nan 8.190 nan 0.000 0.451 10 S N -0.044 115.629 115.700 -0.046 0.000 2.382 10 S HA -0.126 4.344 4.470 0.000 0.000 0.228 10 S C 1.841 176.418 174.600 -0.037 0.000 1.027 10 S CA 1.678 59.853 58.200 -0.042 0.000 0.991 10 S CB -0.340 62.836 63.200 -0.040 0.000 0.823 10 S HN 0.520 nan 8.310 nan 0.000 0.469 11 I N 1.768 122.317 120.570 -0.035 0.000 2.113 11 I HA -0.211 3.959 4.170 0.000 0.000 0.238 11 I C 2.785 178.885 176.117 -0.028 0.000 1.070 11 I CA 1.174 62.457 61.300 -0.028 0.000 1.332 11 I CB -0.667 37.318 38.000 -0.025 0.000 1.044 11 I HN 0.258 nan 8.210 nan 0.000 0.402 12 A N 0.555 123.356 122.820 -0.031 0.000 1.892 12 A HA -0.338 3.982 4.320 0.000 0.000 0.218 12 A C 2.027 179.583 177.584 -0.046 0.000 1.188 12 A CA 2.552 54.570 52.037 -0.032 0.000 0.631 12 A CB -0.887 18.092 19.000 -0.035 0.000 0.822 12 A HN 0.486 nan 8.150 nan 0.000 0.447 13 D N -0.555 119.811 120.400 -0.057 0.000 2.144 13 D HA -0.087 4.553 4.640 0.000 0.000 0.199 13 D C 2.057 178.329 176.300 -0.048 0.000 0.984 13 D CA 1.534 55.495 54.000 -0.066 0.000 0.834 13 D CB -0.130 40.631 40.800 -0.065 0.000 0.955 13 D HN 0.336 nan 8.370 nan 0.000 0.465 14 S N -0.505 115.173 115.700 -0.037 0.000 2.419 14 S HA -0.140 4.330 4.470 0.000 0.000 0.233 14 S C 1.504 176.091 174.600 -0.022 0.000 1.016 14 S CA 0.899 59.083 58.200 -0.028 0.000 0.974 14 S CB -0.155 63.031 63.200 -0.023 0.000 0.786 14 S HN 0.465 nan 8.310 nan 0.000 0.492 15 Q N -0.198 119.589 119.800 -0.022 0.000 2.247 15 Q HA 0.337 4.677 4.340 0.000 0.000 0.204 15 Q C 1.094 177.087 176.000 -0.012 0.000 0.872 15 Q CA 0.191 55.987 55.803 -0.012 0.000 0.951 15 Q CB 0.508 29.243 28.738 -0.005 0.000 1.099 15 Q HN 0.475 nan 8.270 nan 0.000 0.501 16 G N 1.999 110.781 108.800 -0.030 0.000 2.258 16 G HA2 -0.336 3.624 3.960 0.000 0.000 0.274 16 G HA3 -0.336 3.624 3.960 0.000 0.000 0.274 16 G C -0.121 174.762 174.900 -0.029 0.000 1.021 16 G CA 0.375 45.451 45.100 -0.039 0.000 0.798 16 G HN 0.233 nan 8.290 nan 0.000 0.507 17 R N -1.509 118.976 120.500 -0.025 0.000 2.720 17 R HA 0.677 5.017 4.340 0.000 0.000 0.272 17 R C -0.041 176.254 176.300 -0.008 0.000 0.991 17 R CA -0.898 55.222 56.100 0.034 0.000 1.010 17 R CB 0.848 31.178 30.300 0.050 0.000 1.141 17 R HN 0.067 nan 8.270 nan 0.000 0.494 18 F N 0.991 120.933 119.950 -0.013 0.000 2.403 18 F HA 0.221 4.748 4.527 0.000 0.000 0.320 18 F C 0.850 176.638 175.800 -0.019 0.000 1.176 18 F CA -0.297 57.694 58.000 -0.015 0.000 1.206 18 F CB 0.526 39.518 39.000 -0.013 0.000 1.235 18 F HN 0.127 nan 8.300 nan 0.000 0.565 19 L N 1.604 122.918 121.223 0.152 0.000 2.467 19 L HA 0.261 4.601 4.340 0.000 0.000 0.270 19 L C 0.378 177.294 176.870 0.076 0.000 1.205 19 L CA -0.041 54.841 54.840 0.070 0.000 0.828 19 L CB 0.461 42.541 42.059 0.034 0.000 1.101 19 L HN 0.778 nan 8.230 nan 0.000 0.479 20 S N -1.001 114.717 115.700 0.030 0.000 2.900 20 S HA 0.286 4.756 4.470 0.000 0.000 0.320 20 S C 0.855 175.446 174.600 -0.016 0.000 1.130 20 S CA -0.064 58.145 58.200 0.016 0.000 0.863 20 S CB 1.166 64.378 63.200 0.021 0.000 1.295 20 S HN 0.641 nan 8.310 nan 0.000 0.596 21 S N 0.417 116.109 115.700 -0.013 0.000 2.400 21 S HA -0.146 4.324 4.470 0.000 0.000 0.232 21 S C 1.653 176.233 174.600 -0.035 0.000 1.025 21 S CA 1.979 60.164 58.200 -0.024 0.000 0.993 21 S CB -1.682 61.521 63.200 0.005 0.000 0.808 21 S HN 0.745 nan 8.310 nan 0.000 0.478 22 T N 2.318 116.860 114.554 -0.019 0.000 2.652 22 T HA -0.077 4.273 4.350 0.000 0.000 0.267 22 T C 1.721 176.396 174.700 -0.042 0.000 1.039 22 T CA 1.925 64.014 62.100 -0.019 0.000 1.153 22 T CB -0.528 68.335 68.868 -0.009 0.000 0.863 22 T HN 0.563 nan 8.240 nan 0.000 0.428 23 E N 0.565 120.735 120.200 -0.049 0.000 2.204 23 E HA 0.051 4.401 4.350 0.000 0.000 0.194 23 E C 2.034 178.563 176.600 -0.119 0.000 0.989 23 E CA 0.515 56.875 56.400 -0.068 0.000 0.824 23 E CB -0.311 29.360 29.700 -0.049 0.000 0.756 23 E HN 0.497 nan 8.360 nan 0.000 0.477 24 I N 0.574 121.046 120.570 -0.164 0.000 2.353 24 I HA -0.277 3.893 4.170 0.000 0.000 0.248 24 I C 2.063 177.888 176.117 -0.486 0.000 1.119 24 I CA 1.097 62.195 61.300 -0.337 0.000 1.417 24 I CB -0.165 37.615 38.000 -0.367 0.000 1.078 24 I HN 0.132 nan 8.210 nan 0.000 0.421 25 Q N -0.024 119.631 119.800 -0.243 0.000 2.224 25 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 25 Q C 2.360 178.360 176.000 0.000 0.000 0.970 25 Q CA 1.106 56.890 55.803 -0.033 0.000 0.865 25 Q CB 0.002 28.782 28.738 0.070 0.000 0.922 25 Q HN 0.372 nan 8.270 nan 0.000 0.445 26 V N 0.764 120.639 119.914 -0.065 0.000 2.358 26 V HA -0.274 3.846 4.120 0.000 0.000 0.246 26 V C 2.222 178.254 176.094 -0.104 0.000 1.047 26 V CA 1.831 64.092 62.300 -0.064 0.000 1.035 26 V CB -0.852 30.923 31.823 -0.079 0.000 0.658 26 V HN 0.402 nan 8.190 nan 0.000 0.452 27 A N -0.377 122.351 122.820 -0.154 0.000 1.902 27 A HA -0.164 4.156 4.320 0.000 0.000 0.217 27 A C 2.038 179.634 177.584 0.019 0.000 1.181 27 A CA 1.642 53.553 52.037 -0.209 0.000 0.623 27 A CB -0.651 18.301 19.000 -0.080 0.000 0.818 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 F N 0.480 120.477 119.950 0.078 0.000 2.095 28 F HA -0.065 4.462 4.527 0.000 0.000 0.298 28 F C 2.675 178.511 175.800 0.060 0.000 1.104 28 F CA 0.661 58.735 58.000 0.123 0.000 1.232 28 F CB -1.374 37.675 39.000 0.082 0.000 0.987 28 F HN 0.265 nan 8.300 nan 0.000 0.475 29 G N -0.774 108.147 108.800 0.201 0.000 2.418 29 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 29 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 29 G C 1.793 176.710 174.900 0.028 0.000 1.158 29 G CA 0.987 46.142 45.100 0.091 0.000 0.771 29 G HN 0.229 nan 8.290 nan 0.000 0.545 30 R N 0.124 120.581 120.500 -0.072 0.000 2.062 30 R HA 0.030 4.370 4.340 0.000 0.000 0.231 30 R C 2.167 178.399 176.300 -0.113 0.000 1.136 30 R CA 1.332 57.323 56.100 -0.183 0.000 0.948 30 R CB -0.949 29.097 30.300 -0.423 0.000 0.845 30 R HN 0.304 nan 8.270 nan 0.000 0.430 31 F N 0.784 120.785 119.950 0.085 0.000 2.234 31 F HA 0.095 4.622 4.527 0.000 0.000 0.299 31 F C 2.441 178.279 175.800 0.064 0.000 1.087 31 F CA 1.137 59.185 58.000 0.079 0.000 1.340 31 F CB -0.537 38.529 39.000 0.110 0.000 1.031 31 F HN 0.078 nan 8.300 nan 0.000 0.500 32 R N 0.457 121.094 120.500 0.229 0.000 2.189 32 R HA -0.151 4.189 4.340 0.000 0.000 0.218 32 R C 1.901 178.254 176.300 0.089 0.000 1.074 32 R CA 1.062 57.239 56.100 0.128 0.000 0.991 32 R CB -0.141 30.211 30.300 0.088 0.000 0.883 32 R HN 0.261 nan 8.270 nan 0.000 0.457 33 Q N -0.161 119.688 119.800 0.081 0.000 2.398 33 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 33 Q C 1.603 177.643 176.000 0.068 0.000 0.932 33 Q CA 1.058 56.894 55.803 0.056 0.000 0.916 33 Q CB 0.093 28.852 28.738 0.035 0.000 1.024 33 Q HN 0.335 nan 8.270 nan 0.000 0.504 34 A N 0.843 123.721 122.820 0.097 0.000 1.986 34 A HA -0.288 4.032 4.320 0.000 0.000 0.220 34 A C 1.800 179.433 177.584 0.081 0.000 1.171 34 A CA 1.781 53.880 52.037 0.104 0.000 0.640 34 A CB -0.414 18.685 19.000 0.165 0.000 0.811 34 A HN 0.432 nan 8.150 nan 0.000 0.451 35 K N -0.293 120.149 120.400 0.070 0.000 2.001 35 K HA -0.157 4.163 4.320 0.000 0.000 0.214 35 K C 2.372 178.997 176.600 0.040 0.000 1.050 35 K CA 1.522 57.839 56.287 0.050 0.000 0.934 35 K CB -0.442 32.082 32.500 0.039 0.000 0.718 35 K HN 0.440 nan 8.250 nan 0.000 0.443 36 A N 1.239 124.081 122.820 0.037 0.000 1.898 36 A HA -0.077 4.243 4.320 0.000 0.000 0.216 36 A C 2.489 180.096 177.584 0.038 0.000 1.181 36 A CA 1.917 53.971 52.037 0.028 0.000 0.620 36 A CB -1.338 17.674 19.000 0.020 0.000 0.819 36 A HN 0.455 nan 8.150 nan 0.000 0.442 37 G N -0.020 108.815 108.800 0.059 0.000 2.459 37 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 37 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 37 G C 1.553 176.491 174.900 0.063 0.000 1.183 37 G CA 1.135 46.283 45.100 0.080 0.000 0.776 37 G HN 0.435 nan 8.290 nan 0.000 0.552 38 L N 0.090 121.348 121.223 0.057 0.000 2.093 38 L HA -0.006 4.334 4.340 0.000 0.000 0.208 38 L C 2.746 179.638 176.870 0.037 0.000 1.085 38 L CA 1.362 56.232 54.840 0.050 0.000 0.755 38 L CB -0.374 41.716 42.059 0.052 0.000 0.904 38 L HN 0.367 nan 8.230 nan 0.000 0.435 39 E N 0.687 120.905 120.200 0.030 0.000 2.047 39 E HA -0.234 4.116 4.350 0.000 0.000 0.191 39 E C 2.261 178.866 176.600 0.008 0.000 0.987 39 E CA 1.191 57.602 56.400 0.018 0.000 0.799 39 E CB 0.016 29.724 29.700 0.013 0.000 0.752 39 E HN 0.419 nan 8.360 nan 0.000 0.449 40 A N 1.474 124.296 122.820 0.003 0.000 1.883 40 A HA -0.173 4.147 4.320 0.000 0.000 0.217 40 A C 2.447 180.030 177.584 -0.002 0.000 1.186 40 A CA 2.184 54.208 52.037 -0.021 0.000 0.624 40 A CB -0.964 18.024 19.000 -0.019 0.000 0.822 40 A HN 0.436 nan 8.150 nan 0.000 0.444 41 A N -0.557 122.278 122.820 0.025 0.000 1.940 41 A HA -0.191 4.129 4.320 0.000 0.000 0.219 41 A C 2.135 179.735 177.584 0.028 0.000 1.176 41 A CA 2.151 54.207 52.037 0.032 0.000 0.631 41 A CB -0.436 18.593 19.000 0.048 0.000 0.814 41 A HN 0.581 nan 8.150 nan 0.000 0.446 42 K N -0.498 119.918 120.400 0.026 0.000 2.025 42 K HA -0.009 4.311 4.320 0.000 0.000 0.207 42 K C 2.231 178.844 176.600 0.022 0.000 1.049 42 K CA 1.114 57.416 56.287 0.026 0.000 0.933 42 K CB -0.343 32.172 32.500 0.025 0.000 0.714 42 K HN 0.351 nan 8.250 nan 0.000 0.438 43 A N 1.375 124.204 122.820 0.014 0.000 1.865 43 A HA -0.171 4.149 4.320 0.000 0.000 0.217 43 A C 2.126 179.724 177.584 0.024 0.000 1.191 43 A CA 1.591 53.637 52.037 0.015 0.000 0.623 43 A CB -0.861 18.139 19.000 -0.000 0.000 0.826 43 A HN 0.328 nan 8.150 nan 0.000 0.444 44 L N -0.685 120.550 121.223 0.019 0.000 2.079 44 L HA -0.181 4.159 4.340 0.000 0.000 0.210 44 L C 2.738 179.632 176.870 0.039 0.000 1.081 44 L CA 1.759 56.622 54.840 0.038 0.000 0.752 44 L CB -1.008 41.072 42.059 0.035 0.000 0.896 44 L HN 0.373 nan 8.230 nan 0.000 0.433 45 T N -0.747 113.825 114.554 0.030 0.000 2.821 45 T HA -0.144 4.206 4.350 0.000 0.000 0.267 45 T C 2.136 176.854 174.700 0.031 0.000 1.046 45 T CA 1.574 63.691 62.100 0.028 0.000 1.139 45 T CB -0.169 68.715 68.868 0.027 0.000 0.871 45 T HN 0.557 nan 8.240 nan 0.000 0.454 46 S N 1.691 117.410 115.700 0.031 0.000 2.387 46 S HA 0.013 4.483 4.470 0.000 0.000 0.226 46 S C 1.694 176.316 174.600 0.036 0.000 1.026 46 S CA 0.643 58.862 58.200 0.031 0.000 0.972 46 S CB -0.295 62.921 63.200 0.028 0.000 0.814 46 S HN 0.418 nan 8.310 nan 0.000 0.477 47 K N 1.360 121.786 120.400 0.044 0.000 2.476 47 K HA 0.412 4.732 4.320 0.000 0.000 0.196 47 K C 1.956 178.593 176.600 0.062 0.000 1.025 47 K CA 0.336 56.656 56.287 0.054 0.000 1.138 47 K CB -0.143 32.396 32.500 0.066 0.000 0.860 47 K HN 0.446 nan 8.250 nan 0.000 0.515 48 A N 2.475 125.326 122.820 0.052 0.000 1.859 48 A HA -0.276 4.044 4.320 0.000 0.000 0.218 48 A C 1.702 179.315 177.584 0.049 0.000 1.209 48 A CA 2.003 54.071 52.037 0.051 0.000 0.639 48 A CB -0.456 18.567 19.000 0.038 0.000 0.835 48 A HN 0.285 nan 8.150 nan 0.000 0.450 49 D N -0.648 119.775 120.400 0.037 0.000 2.133 49 D HA -0.164 4.476 4.640 0.000 0.000 0.195 49 D C 2.280 178.598 176.300 0.031 0.000 0.997 49 D CA 1.820 55.836 54.000 0.028 0.000 0.840 49 D CB -0.338 40.475 40.800 0.023 0.000 0.947 49 D HN 0.500 nan 8.370 nan 0.000 0.452 50 S N 0.247 115.975 115.700 0.047 0.000 2.356 50 S HA -0.101 4.369 4.470 0.000 0.000 0.223 50 S C 2.287 176.945 174.600 0.096 0.000 1.032 50 S CA 0.550 58.787 58.200 0.062 0.000 1.005 50 S CB -0.287 62.955 63.200 0.071 0.000 0.867 50 S HN 0.171 nan 8.310 nan 0.000 0.449 51 L N 0.839 122.135 121.223 0.122 0.000 2.012 51 L HA -0.104 4.236 4.340 0.000 0.000 0.210 51 L C 2.496 179.428 176.870 0.105 0.000 1.073 51 L CA 1.533 56.490 54.840 0.196 0.000 0.748 51 L CB -0.610 41.550 42.059 0.168 0.000 0.891 51 L HN 0.381 nan 8.230 nan 0.000 0.431 52 I N -0.294 120.301 120.570 0.042 0.000 2.058 52 I HA -0.331 3.839 4.170 0.000 0.000 0.235 52 I C 2.837 178.891 176.117 -0.105 0.000 1.053 52 I CA 1.781 63.070 61.300 -0.019 0.000 1.313 52 I CB -0.555 37.443 38.000 -0.003 0.000 1.039 52 I HN 0.348 nan 8.210 nan 0.000 0.396 53 S N 1.091 116.743 115.700 -0.080 0.000 2.387 53 S HA -0.172 4.298 4.470 0.000 0.000 0.230 53 S C 2.132 176.605 174.600 -0.212 0.000 1.035 53 S CA 1.294 59.427 58.200 -0.112 0.000 1.014 53 S CB -1.534 61.636 63.200 -0.051 0.000 0.836 53 S HN 0.554 nan 8.310 nan 0.000 0.466 54 G N 1.473 110.141 108.800 -0.220 0.000 2.418 54 G HA2 0.103 4.063 3.960 0.000 0.000 0.217 54 G HA3 0.103 4.063 3.960 0.000 0.000 0.217 54 G C 1.670 175.877 174.900 -1.156 0.000 1.158 54 G CA 0.852 45.673 45.100 -0.465 0.000 0.771 54 G HN 0.795 nan 8.290 nan 0.000 0.545 55 A N 1.200 123.457 122.820 -0.939 0.000 1.898 55 A HA 0.347 4.667 4.320 0.000 0.000 0.216 55 A C 2.808 180.048 177.584 -0.574 0.000 1.181 55 A CA 2.061 53.629 52.037 -0.782 0.000 0.620 55 A CB -0.820 18.033 19.000 -0.245 0.000 0.819 55 A HN 0.800 nan 8.150 nan 0.000 0.442 56 A N -1.383 121.133 122.820 -0.507 0.000 2.024 56 A HA -0.199 4.121 4.320 0.000 0.000 0.220 56 A C 2.145 179.083 177.584 -1.077 0.000 1.164 56 A CA 1.763 53.377 52.037 -0.704 0.000 0.643 56 A CB -0.388 18.314 19.000 -0.497 0.000 0.806 56 A HN 0.492 nan 8.150 nan 0.000 0.451 57 Q N -0.864 118.546 119.800 -0.650 0.000 2.062 57 Q HA 0.017 4.357 4.340 0.000 0.000 0.196 57 Q C 2.494 178.290 176.000 -0.340 0.000 0.967 57 Q CA 1.439 56.995 55.803 -0.412 0.000 0.832 57 Q CB -0.669 27.931 28.738 -0.229 0.000 0.899 57 Q HN 0.614 nan 8.270 nan 0.000 0.442 58 A N 0.247 122.832 122.820 -0.392 0.000 1.986 58 A HA -0.153 4.167 4.320 0.000 0.000 0.220 58 A C 2.351 179.839 177.584 -0.162 0.000 1.171 58 A CA 1.707 53.612 52.037 -0.219 0.000 0.640 58 A CB -0.594 18.298 19.000 -0.180 0.000 0.811 58 A HN 0.221 nan 8.150 nan 0.000 0.451 59 V N -1.447 118.316 119.914 -0.252 0.000 2.323 59 V HA -0.207 3.913 4.120 0.000 0.000 0.244 59 V C 2.350 178.424 176.094 -0.033 0.000 1.041 59 V CA 1.647 63.884 62.300 -0.105 0.000 1.025 59 V CB -1.062 30.603 31.823 -0.263 0.000 0.656 59 V HN 0.639 nan 8.190 nan 0.000 0.451 60 Y N 1.086 121.297 120.300 -0.148 0.000 2.274 60 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 60 Y C 2.306 178.115 175.900 -0.153 0.000 1.145 60 Y CA 0.897 58.888 58.100 -0.181 0.000 1.203 60 Y CB -1.417 36.938 38.460 -0.174 0.000 0.984 60 Y HN 0.416 nan 8.280 nan 0.000 0.533 61 N N -0.277 118.424 118.700 0.001 0.000 2.171 61 N HA -0.151 4.589 4.740 0.000 0.000 0.184 61 N C 1.812 177.249 175.510 -0.120 0.000 1.021 61 N CA 0.846 53.866 53.050 -0.050 0.000 0.854 61 N CB -0.071 38.383 38.487 -0.055 0.000 0.994 61 N HN 0.102 nan 8.380 nan 0.000 0.426 62 K N 0.885 121.166 120.400 -0.199 0.000 2.031 62 K HA 0.004 4.324 4.320 0.000 0.000 0.205 62 K C -0.317 175.884 176.600 -0.664 0.000 1.049 62 K CA 1.150 57.153 56.287 -0.475 0.000 0.939 62 K CB 0.059 32.167 32.500 -0.654 0.000 0.717 62 K HN 0.032 nan 8.250 nan 0.000 0.438 63 F N 1.464 121.346 119.950 -0.114 0.000 2.371 63 F HA 0.329 4.856 4.527 0.000 0.000 0.343 63 F C -1.819 173.724 175.800 -0.428 0.000 1.150 63 F CA -2.335 55.504 58.000 -0.268 0.000 1.220 63 F CB 1.430 40.142 39.000 -0.481 0.000 1.475 63 F HN 0.035 nan 8.300 nan 0.000 0.521 64 P HA -0.246 nan 4.420 nan 0.000 0.221 64 P C 1.308 178.524 177.300 -0.140 0.000 1.145 64 P CA 1.534 64.574 63.100 -0.100 0.000 0.795 64 P CB -0.256 31.426 31.700 -0.030 0.000 0.775 65 Y N 0.198 120.472 120.300 -0.043 0.000 2.574 65 Y HA -0.032 4.518 4.550 0.000 0.000 0.294 65 Y C 2.013 177.753 175.900 -0.267 0.000 1.142 65 Y CA 1.183 59.202 58.100 -0.134 0.000 1.314 65 Y CB -2.271 36.133 38.460 -0.092 0.000 0.991 65 Y HN -0.059 nan 8.280 nan 0.000 0.555 66 T N -2.827 111.307 114.554 -0.699 0.000 3.118 66 T HA -0.049 4.301 4.350 0.000 0.000 0.260 66 T C 1.133 175.598 174.700 -0.391 0.000 1.139 66 T CA 0.930 62.683 62.100 -0.579 0.000 1.085 66 T CB -0.759 67.621 68.868 -0.812 0.000 0.934 66 T HN 0.553 nan 8.240 nan 0.000 0.518 67 T N -2.280 112.058 114.554 -0.361 0.000 3.200 67 T HA 0.408 4.758 4.350 0.000 0.000 0.284 67 T C 1.148 175.711 174.700 -0.228 0.000 1.009 67 T CA -0.575 61.313 62.100 -0.352 0.000 0.907 67 T CB 0.274 68.876 68.868 -0.444 0.000 1.120 67 T HN 0.411 nan 8.240 nan 0.000 0.534 68 Q N 0.229 119.909 119.800 -0.200 0.000 2.577 68 Q HA 0.446 4.787 4.340 0.000 0.000 0.242 68 Q C 0.345 176.261 176.000 -0.139 0.000 0.818 68 Q CA -0.093 55.626 55.803 -0.140 0.000 0.962 68 Q CB 0.322 29.000 28.738 -0.101 0.000 1.272 68 Q HN 0.418 nan 8.270 nan 0.000 0.593 69 M N 2.305 121.763 119.600 -0.237 0.000 2.248 69 M HA -0.037 4.443 4.480 0.000 0.000 0.345 69 M C 0.886 177.152 176.300 -0.057 0.000 1.243 69 M CA 0.117 55.265 55.300 -0.253 0.000 1.090 69 M CB 0.588 32.771 32.600 -0.694 0.000 1.683 69 M HN 0.177 nan 8.290 nan 0.000 0.450 70 Q N 2.333 122.152 119.800 0.032 0.000 2.061 70 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 70 Q C 1.015 177.126 176.000 0.185 0.000 0.984 70 Q CA 1.225 57.082 55.803 0.090 0.000 0.846 70 Q CB -0.923 27.855 28.738 0.067 0.000 0.902 70 Q HN 1.006 nan 8.270 nan 0.000 0.421 71 G N 2.966 111.953 108.800 0.311 0.000 2.351 71 G HA2 -0.080 3.880 3.960 0.000 0.000 0.231 71 G HA3 -0.080 3.880 3.960 0.000 0.000 0.231 71 G C -1.465 173.559 174.900 0.207 0.000 1.163 71 G CA -0.361 44.919 45.100 0.301 0.000 0.861 71 G HN 0.179 nan 8.290 nan 0.000 0.500 72 P HA -0.097 nan 4.420 nan 0.000 0.226 72 P C 1.124 178.461 177.300 0.062 0.000 1.153 72 P CA 0.852 64.006 63.100 0.089 0.000 0.777 72 P CB 0.150 31.907 31.700 0.096 0.000 0.794 73 N N -1.065 117.628 118.700 -0.012 0.000 2.515 73 N HA -0.103 4.637 4.740 0.000 0.000 0.185 73 N C 0.410 175.827 175.510 -0.155 0.000 1.109 73 N CA 0.310 53.317 53.050 -0.071 0.000 0.903 73 N CB -0.765 37.632 38.487 -0.151 0.000 0.969 73 N HN 0.258 nan 8.380 nan 0.000 0.450 74 Y N -0.209 120.145 120.300 0.091 0.000 2.596 74 Y HA 0.610 5.160 4.550 0.000 0.000 0.326 74 Y C 0.681 176.514 175.900 -0.112 0.000 1.167 74 Y CA -1.322 56.744 58.100 -0.057 0.000 1.246 74 Y CB 1.260 39.696 38.460 -0.039 0.000 1.347 74 Y HN -0.009 nan 8.280 nan 0.000 0.515 75 A N 0.201 123.006 122.820 -0.025 0.000 3.106 75 A HA 0.564 4.884 4.320 0.000 0.000 0.306 75 A C 0.901 178.352 177.584 -0.221 0.000 1.192 75 A CA 0.142 52.089 52.037 -0.149 0.000 0.994 75 A CB -0.955 17.899 19.000 -0.244 0.000 1.107 75 A HN 0.775 nan 8.150 nan 0.000 0.585 76 A N 0.260 123.011 122.820 -0.116 0.000 2.238 76 A HA 0.348 4.668 4.320 0.000 0.000 0.208 76 A C 0.619 178.139 177.584 -0.107 0.000 1.177 76 A CA 0.883 52.842 52.037 -0.130 0.000 0.804 76 A CB -0.220 18.733 19.000 -0.078 0.000 0.823 76 A HN 0.637 nan 8.150 nan 0.000 0.482 77 D N -3.568 116.777 120.400 -0.092 0.000 2.636 77 D HA 0.291 4.931 4.640 0.000 0.000 0.275 77 D C 0.521 176.776 176.300 -0.076 0.000 1.130 77 D CA -0.604 53.354 54.000 -0.070 0.000 1.031 77 D CB 0.279 41.058 40.800 -0.035 0.000 1.451 77 D HN -0.161 nan 8.370 nan 0.000 0.505 78 Q N -0.028 119.739 119.800 -0.054 0.000 2.084 78 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 78 Q C 2.085 178.064 176.000 -0.034 0.000 0.978 78 Q CA 2.021 57.796 55.803 -0.046 0.000 0.844 78 Q CB -0.116 28.602 28.738 -0.032 0.000 0.898 78 Q HN 0.541 nan 8.270 nan 0.000 0.426 79 R N -0.815 119.670 120.500 -0.025 0.000 2.094 79 R HA -0.166 4.175 4.340 0.000 0.000 0.239 79 R C 2.081 178.370 176.300 -0.019 0.000 1.137 79 R CA 1.871 57.961 56.100 -0.017 0.000 0.943 79 R CB -0.973 29.323 30.300 -0.006 0.000 0.850 79 R HN 0.430 nan 8.270 nan 0.000 0.433 80 G N 0.882 109.668 108.800 -0.022 0.000 2.418 80 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 80 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 80 G C 1.321 176.208 174.900 -0.022 0.000 1.158 80 G CA 0.882 45.969 45.100 -0.021 0.000 0.771 80 G HN 0.365 nan 8.290 nan 0.000 0.545 81 K N 0.223 120.598 120.400 -0.041 0.000 2.097 81 K HA -0.072 4.248 4.320 0.000 0.000 0.206 81 K C 2.120 178.740 176.600 0.033 0.000 1.049 81 K CA 1.324 57.619 56.287 0.015 0.000 0.933 81 K CB -0.105 32.375 32.500 -0.034 0.000 0.717 81 K HN 0.146 nan 8.250 nan 0.000 0.442 82 D N 0.751 121.148 120.400 -0.004 0.000 2.097 82 D HA -0.115 4.525 4.640 0.000 0.000 0.197 82 D C 1.832 178.110 176.300 -0.037 0.000 0.984 82 D CA 1.023 55.012 54.000 -0.019 0.000 0.826 82 D CB 0.030 40.816 40.800 -0.023 0.000 0.973 82 D HN -0.007 nan 8.370 nan 0.000 0.460 83 K N 0.484 120.865 120.400 -0.032 0.000 2.032 83 K HA -0.114 4.206 4.320 0.000 0.000 0.209 83 K C 2.347 178.930 176.600 -0.028 0.000 1.048 83 K CA 0.476 56.736 56.287 -0.045 0.000 0.927 83 K CB -1.114 31.370 32.500 -0.027 0.000 0.712 83 K HN 0.235 nan 8.250 nan 0.000 0.441 84 C N 1.020 120.325 119.300 0.008 0.000 2.413 84 C HA -0.104 4.356 4.460 0.000 0.000 0.277 84 C C 2.857 177.837 174.990 -0.017 0.000 1.228 84 C CA 1.296 60.324 59.018 0.016 0.000 1.731 84 C CB -1.008 26.756 27.740 0.040 0.000 2.042 84 C HN 0.547 nan 8.230 nan 0.000 0.468 85 A N 0.421 123.224 122.820 -0.027 0.000 1.883 85 A HA -0.233 4.087 4.320 0.000 0.000 0.217 85 A C 2.398 179.931 177.584 -0.086 0.000 1.186 85 A CA 1.957 53.963 52.037 -0.053 0.000 0.624 85 A CB -0.891 18.088 19.000 -0.035 0.000 0.822 85 A HN 0.743 nan 8.150 nan 0.000 0.444 86 R N -0.373 120.041 120.500 -0.144 0.000 2.096 86 R HA -0.213 4.127 4.340 0.000 0.000 0.240 86 R C 1.566 177.567 176.300 -0.498 0.000 1.139 86 R CA 2.168 58.070 56.100 -0.331 0.000 0.952 86 R CB -0.527 29.547 30.300 -0.377 0.000 0.854 86 R HN 0.482 nan 8.270 nan 0.000 0.436 87 D N 0.449 120.693 120.400 -0.261 0.000 2.104 87 D HA -0.163 4.477 4.640 0.000 0.000 0.194 87 D C 1.930 178.382 176.300 0.253 0.000 0.994 87 D CA 1.373 55.370 54.000 -0.005 0.000 0.830 87 D CB -0.240 40.757 40.800 0.328 0.000 0.959 87 D HN 0.345 nan 8.370 nan 0.000 0.452 88 I N 0.650 121.335 120.570 0.193 0.000 2.454 88 I HA -0.136 4.034 4.170 0.000 0.000 0.254 88 I C 2.381 178.606 176.117 0.181 0.000 1.156 88 I CA 1.066 62.486 61.300 0.200 0.000 1.433 88 I CB -0.279 37.744 38.000 0.037 0.000 1.082 88 I HN 0.023 nan 8.210 nan 0.000 0.432 89 G N -0.049 108.804 108.800 0.087 0.000 2.403 89 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 89 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 89 G C 1.456 176.484 174.900 0.213 0.000 1.154 89 G CA 0.304 45.461 45.100 0.096 0.000 0.784 89 G HN 0.195 nan 8.290 nan 0.000 0.538 90 Y N 0.176 120.522 120.300 0.077 0.000 2.145 90 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 90 Y C 2.611 178.510 175.900 -0.001 0.000 1.145 90 Y CA 0.251 58.354 58.100 0.006 0.000 1.148 90 Y CB -1.186 37.263 38.460 -0.018 0.000 0.981 90 Y HN 0.271 nan 8.280 nan 0.000 0.507 91 Y N -0.883 119.531 120.300 0.191 0.000 2.165 91 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 91 Y C 2.482 178.429 175.900 0.079 0.000 1.155 91 Y CA 1.354 59.528 58.100 0.124 0.000 1.164 91 Y CB -0.754 37.788 38.460 0.138 0.000 0.978 91 Y HN 0.073 nan 8.280 nan 0.000 0.513 92 L N 0.305 121.667 121.223 0.231 0.000 2.056 92 L HA -0.158 4.182 4.340 0.000 0.000 0.207 92 L C 2.499 179.371 176.870 0.003 0.000 1.078 92 L CA 1.680 56.595 54.840 0.125 0.000 0.749 92 L CB -0.626 41.499 42.059 0.109 0.000 0.901 92 L HN 0.073 nan 8.230 nan 0.000 0.433 93 R N -1.335 119.129 120.500 -0.060 0.000 2.073 93 R HA -0.175 4.165 4.340 0.000 0.000 0.234 93 R C 2.146 178.125 176.300 -0.536 0.000 1.134 93 R CA 1.797 57.710 56.100 -0.312 0.000 0.952 93 R CB -0.153 29.969 30.300 -0.296 0.000 0.850 93 R HN 0.269 nan 8.270 nan 0.000 0.433 94 M N -0.010 119.425 119.600 -0.276 0.000 2.159 94 M HA -0.131 4.349 4.480 0.000 0.000 0.263 94 M C 2.261 178.513 176.300 -0.080 0.000 1.063 94 M CA 1.233 56.453 55.300 -0.133 0.000 1.110 94 M CB -0.661 31.925 32.600 -0.023 0.000 1.374 94 M HN 0.091 nan 8.290 nan 0.000 0.411 95 V N 0.676 120.570 119.914 -0.033 0.000 2.407 95 V HA -0.258 3.862 4.120 0.000 0.000 0.248 95 V C 2.643 178.703 176.094 -0.057 0.000 1.055 95 V CA 2.229 64.526 62.300 -0.004 0.000 1.049 95 V CB -1.455 30.439 31.823 0.118 0.000 0.662 95 V HN 0.628 nan 8.190 nan 0.000 0.455 96 T N -2.467 112.045 114.554 -0.069 0.000 2.777 96 T HA -0.226 4.124 4.350 0.000 0.000 0.266 96 T C 1.895 176.623 174.700 0.047 0.000 1.040 96 T CA 1.475 63.558 62.100 -0.028 0.000 1.141 96 T CB -0.549 68.287 68.868 -0.053 0.000 0.868 96 T HN 0.364 nan 8.240 nan 0.000 0.444 97 Y N 1.363 121.632 120.300 -0.051 0.000 2.165 97 Y HA -0.047 4.503 4.550 0.000 0.000 0.286 97 Y C 3.229 179.036 175.900 -0.155 0.000 1.155 97 Y CA -0.463 57.600 58.100 -0.061 0.000 1.164 97 Y CB -1.467 36.986 38.460 -0.011 0.000 0.978 97 Y HN 0.359 nan 8.280 nan 0.000 0.513 98 C N -0.344 118.877 119.300 -0.133 0.000 2.432 98 C HA -0.161 4.299 4.460 0.000 0.000 0.277 98 C C 2.911 177.623 174.990 -0.463 0.000 1.249 98 C CA 0.660 59.367 59.018 -0.518 0.000 1.725 98 C CB -1.471 25.571 27.740 -1.163 0.000 2.028 98 C HN 0.476 nan 8.230 nan 0.000 0.477 99 L N 0.268 121.326 121.223 -0.274 0.000 2.127 99 L HA -0.163 4.177 4.340 0.000 0.000 0.211 99 L C 2.377 179.274 176.870 0.045 0.000 1.089 99 L CA 1.463 56.330 54.840 0.044 0.000 0.757 99 L CB -0.465 41.654 42.059 0.101 0.000 0.899 99 L HN 0.395 nan 8.230 nan 0.000 0.434 100 I N -0.506 120.078 120.570 0.023 0.000 2.233 100 I HA -0.196 3.974 4.170 0.000 0.000 0.243 100 I C 2.603 178.732 176.117 0.020 0.000 1.093 100 I CA 1.115 62.441 61.300 0.044 0.000 1.380 100 I CB -0.329 37.716 38.000 0.075 0.000 1.067 100 I HN 0.155 nan 8.210 nan 0.000 0.413 101 A N 0.236 123.045 122.820 -0.018 0.000 2.119 101 A HA 0.183 4.503 4.320 0.000 0.000 0.216 101 A C 1.820 179.379 177.584 -0.042 0.000 1.152 101 A CA 0.912 52.924 52.037 -0.041 0.000 0.708 101 A CB -0.678 18.277 19.000 -0.076 0.000 0.805 101 A HN 0.595 nan 8.150 nan 0.000 0.460 102 G N -2.215 106.574 108.800 -0.017 0.000 2.198 102 G HA2 0.213 4.173 3.960 0.000 0.000 0.257 102 G HA3 0.213 4.173 3.960 0.000 0.000 0.257 102 G C 0.543 175.473 174.900 0.050 0.000 1.042 102 G CA 0.455 45.580 45.100 0.041 0.000 0.791 102 G HN 1.804 nan 8.290 nan 0.000 0.502 103 G N -2.482 106.310 108.800 -0.014 0.000 2.608 103 G HA2 0.723 4.683 3.960 0.000 0.000 0.291 103 G HA3 0.723 4.683 3.960 0.000 0.000 0.291 103 G C 0.589 175.395 174.900 -0.157 0.000 1.425 103 G CA 0.764 45.852 45.100 -0.020 0.000 0.787 103 G HN 1.204 nan 8.290 nan 0.000 0.484 104 T N -2.167 112.294 114.554 -0.155 0.000 3.113 104 T HA 0.190 4.540 4.350 0.000 0.000 0.256 104 T C 2.351 176.941 174.700 -0.182 0.000 1.131 104 T CA 1.560 63.503 62.100 -0.262 0.000 1.074 104 T CB 0.032 68.557 68.868 -0.572 0.000 0.944 104 T HN 1.142 nan 8.240 nan 0.000 0.516 105 G N 3.060 111.760 108.800 -0.167 0.000 2.649 105 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 105 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 105 G C -0.549 174.195 174.900 -0.260 0.000 1.189 105 G CA 1.148 46.142 45.100 -0.177 0.000 0.777 105 G HN 0.458 nan 8.290 nan 0.000 0.602 106 P HA -0.147 nan 4.420 nan 0.000 0.215 106 P C 2.117 179.251 177.300 -0.276 0.000 1.157 106 P CA 1.518 64.413 63.100 -0.341 0.000 0.874 106 P CB -0.153 31.520 31.700 -0.045 0.000 0.790 107 M N -0.895 118.642 119.600 -0.106 0.000 2.123 107 M HA -0.149 4.331 4.480 0.000 0.000 0.263 107 M C 1.346 177.626 176.300 -0.033 0.000 1.069 107 M CA 1.876 57.162 55.300 -0.024 0.000 1.133 107 M CB -0.491 32.143 32.600 0.057 0.000 1.356 107 M HN -0.186 nan 8.290 nan 0.000 0.415 108 D N 0.361 120.751 120.400 -0.017 0.000 2.116 108 D HA -0.240 4.400 4.640 0.000 0.000 0.193 108 D C 1.781 178.031 176.300 -0.082 0.000 0.998 108 D CA 1.701 55.705 54.000 0.006 0.000 0.836 108 D CB -0.359 40.450 40.800 0.015 0.000 0.951 108 D HN 0.568 nan 8.370 nan 0.000 0.449 109 E N -0.774 119.297 120.200 -0.214 0.000 2.028 109 E HA -0.143 4.207 4.350 0.000 0.000 0.190 109 E C 1.747 178.264 176.600 -0.138 0.000 0.984 109 E CA 0.660 56.908 56.400 -0.254 0.000 0.800 109 E CB 0.060 29.485 29.700 -0.457 0.000 0.758 109 E HN 0.280 nan 8.360 nan 0.000 0.448 110 Y N -0.420 119.851 120.300 -0.047 0.000 2.519 110 Y HA 0.127 4.677 4.550 0.000 0.000 0.287 110 Y C 1.757 177.592 175.900 -0.108 0.000 1.128 110 Y CA 0.301 58.357 58.100 -0.074 0.000 1.282 110 Y CB 0.015 38.435 38.460 -0.066 0.000 1.027 110 Y HN 0.124 nan 8.280 nan 0.000 0.551 111 L N -2.034 119.193 121.223 0.008 0.000 2.678 111 L HA 0.209 4.549 4.340 0.000 0.000 0.211 111 L C 1.714 178.528 176.870 -0.093 0.000 1.043 111 L CA 0.429 55.213 54.840 -0.094 0.000 0.881 111 L CB -0.152 41.774 42.059 -0.222 0.000 1.361 111 L HN -0.087 nan 8.230 nan 0.000 0.484 112 I N 1.646 122.182 120.570 -0.057 0.000 2.202 112 I HA -0.095 4.075 4.170 0.000 0.000 0.242 112 I C 1.333 177.434 176.117 -0.026 0.000 1.091 112 I CA 0.663 61.941 61.300 -0.036 0.000 1.368 112 I CB -0.356 37.642 38.000 -0.003 0.000 1.058 112 I HN 0.267 nan 8.210 nan 0.000 0.410 113 A N 1.357 124.166 122.820 -0.018 0.000 2.513 113 A HA 0.330 4.650 4.320 0.000 0.000 0.274 113 A C 1.314 178.893 177.584 -0.007 0.000 1.115 113 A CA 0.842 52.872 52.037 -0.012 0.000 0.792 113 A CB -0.943 18.050 19.000 -0.012 0.000 1.053 113 A HN 0.779 nan 8.150 nan 0.000 0.515 114 G N 2.014 110.811 108.800 -0.005 0.000 2.175 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 114 G C 0.835 175.738 174.900 0.004 0.000 0.982 114 G CA 0.500 45.602 45.100 0.003 0.000 0.641 114 G HN 1.059 nan 8.290 nan 0.000 0.527 115 I N 1.682 122.246 120.570 -0.011 0.000 2.361 115 I HA 0.029 4.199 4.170 0.000 0.000 0.251 115 I C 2.120 178.233 176.117 -0.008 0.000 1.133 115 I CA 2.218 63.508 61.300 -0.018 0.000 1.413 115 I CB -0.144 37.830 38.000 -0.044 0.000 1.073 115 I HN 0.246 nan 8.210 nan 0.000 0.424 116 D N 0.343 120.737 120.400 -0.010 0.000 2.117 116 D HA -0.205 4.435 4.640 0.000 0.000 0.197 116 D C 2.032 178.332 176.300 0.000 0.000 0.987 116 D CA 1.282 55.275 54.000 -0.011 0.000 0.829 116 D CB -0.144 40.647 40.800 -0.015 0.000 0.961 116 D HN 0.415 nan 8.370 nan 0.000 0.460 117 E N 0.424 120.629 120.200 0.008 0.000 2.106 117 E HA -0.063 4.287 4.350 0.000 0.000 0.192 117 E C 2.280 178.906 176.600 0.045 0.000 0.984 117 E CA 0.357 56.765 56.400 0.014 0.000 0.806 117 E CB -0.102 29.606 29.700 0.014 0.000 0.750 117 E HN 0.330 nan 8.360 nan 0.000 0.458 118 I N 0.811 121.431 120.570 0.084 0.000 2.202 118 I HA -0.267 3.903 4.170 0.000 0.000 0.242 118 I C 1.710 177.955 176.117 0.213 0.000 1.091 118 I CA 1.158 62.575 61.300 0.195 0.000 1.368 118 I CB -0.288 37.805 38.000 0.154 0.000 1.058 118 I HN 0.141 nan 8.210 nan 0.000 0.410 119 N N 0.115 118.873 118.700 0.097 0.000 2.289 119 N HA -0.188 4.552 4.740 0.000 0.000 0.184 119 N C 1.989 177.517 175.510 0.029 0.000 1.016 119 N CA 0.606 53.695 53.050 0.065 0.000 0.872 119 N CB -0.024 38.462 38.487 -0.001 0.000 0.973 119 N HN 0.273 nan 8.380 nan 0.000 0.433 120 R N 0.559 121.066 120.500 0.011 0.000 2.080 120 R HA 0.005 4.345 4.340 0.000 0.000 0.222 120 R C 1.619 177.893 176.300 -0.043 0.000 1.107 120 R CA 1.185 57.270 56.100 -0.025 0.000 0.980 120 R CB -0.047 30.235 30.300 -0.030 0.000 0.879 120 R HN 0.103 nan 8.270 nan 0.000 0.439 121 T N 0.175 114.695 114.554 -0.058 0.000 2.821 121 T HA -0.072 4.278 4.350 0.000 0.000 0.267 121 T C 0.821 175.316 174.700 -0.343 0.000 1.046 121 T CA 1.139 63.113 62.100 -0.211 0.000 1.139 121 T CB -0.099 68.596 68.868 -0.289 0.000 0.871 121 T HN 0.149 nan 8.240 nan 0.000 0.454 122 F N 1.120 121.064 119.950 -0.009 0.000 2.641 122 F HA 0.299 4.826 4.527 0.000 0.000 0.302 122 F C 0.664 176.448 175.800 -0.027 0.000 1.098 122 F CA -0.568 57.430 58.000 -0.004 0.000 1.318 122 F CB -0.346 38.669 39.000 0.024 0.000 1.035 122 F HN 0.081 nan 8.300 nan 0.000 0.551 123 E N 1.074 121.307 120.200 0.055 0.000 2.269 123 E HA -0.233 4.117 4.350 0.000 0.000 0.223 123 E C -0.685 175.865 176.600 -0.082 0.000 1.244 123 E CA 0.114 56.499 56.400 -0.025 0.000 0.713 123 E CB -1.788 27.894 29.700 -0.031 0.000 1.178 123 E HN 0.398 nan 8.360 nan 0.000 0.370 124 L N 0.617 121.797 121.223 -0.072 0.000 2.282 124 L HA 0.328 4.668 4.340 0.000 0.000 0.288 124 L C 0.687 177.223 176.870 -0.557 0.000 1.033 124 L CA -0.548 54.170 54.840 -0.203 0.000 0.807 124 L CB 1.727 43.913 42.059 0.210 0.000 1.209 124 L HN -0.008 nan 8.230 nan 0.000 0.423 125 S N 3.429 118.215 115.700 -1.523 0.000 2.523 125 S HA 0.277 4.748 4.470 0.000 0.000 0.275 125 S C -1.606 172.619 174.600 -0.626 0.000 1.281 125 S CA -1.235 56.257 58.200 -1.181 0.000 1.050 125 S CB 1.167 63.352 63.200 -1.692 0.000 0.937 125 S HN 0.379 nan 8.310 nan 0.000 0.492 126 P HA -0.026 nan 4.420 nan 0.000 0.220 126 P C 1.286 178.575 177.300 -0.017 0.000 1.148 126 P CA 0.819 63.908 63.100 -0.019 0.000 0.803 126 P CB 0.115 31.790 31.700 -0.041 0.000 0.782 127 S N -1.669 113.934 115.700 -0.161 0.000 2.382 127 S HA -0.148 4.322 4.470 0.000 0.000 0.228 127 S C 1.476 176.046 174.600 -0.050 0.000 1.027 127 S CA 0.896 59.058 58.200 -0.064 0.000 0.991 127 S CB -0.881 62.288 63.200 -0.052 0.000 0.823 127 S HN 0.218 nan 8.310 nan 0.000 0.469 128 W N 1.097 122.137 121.300 -0.434 0.000 2.333 128 W HA -0.064 4.596 4.660 0.000 0.000 0.316 128 W C 2.032 178.340 176.519 -0.352 0.000 1.215 128 W CA 0.331 57.336 57.345 -0.566 0.000 1.278 128 W CB -1.729 27.330 29.460 -0.668 0.000 1.154 128 W HN 0.392 nan 8.180 nan 0.000 0.486 129 Y N -0.079 120.258 120.300 0.061 0.000 2.274 129 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 129 Y C 2.504 178.323 175.900 -0.136 0.000 1.145 129 Y CA 1.261 59.290 58.100 -0.118 0.000 1.203 129 Y CB -1.187 37.137 38.460 -0.227 0.000 0.984 129 Y HN -0.132 nan 8.280 nan 0.000 0.533 130 I N -0.336 120.291 120.570 0.094 0.000 2.286 130 I HA -0.257 3.913 4.170 0.000 0.000 0.248 130 I C 2.423 178.598 176.117 0.096 0.000 1.115 130 I CA 1.524 62.869 61.300 0.076 0.000 1.392 130 I CB -0.199 37.857 38.000 0.093 0.000 1.065 130 I HN 0.154 nan 8.210 nan 0.000 0.418 131 E N 1.467 121.757 120.200 0.150 0.000 2.077 131 E HA -0.196 4.154 4.350 0.000 0.000 0.193 131 E C 2.137 178.797 176.600 0.101 0.000 0.989 131 E CA 1.697 58.197 56.400 0.165 0.000 0.800 131 E CB -0.197 29.682 29.700 0.299 0.000 0.746 131 E HN 0.400 nan 8.360 nan 0.000 0.452 132 A N 0.465 123.307 122.820 0.036 0.000 1.940 132 A HA -0.159 4.161 4.320 0.000 0.000 0.219 132 A C 2.322 179.949 177.584 0.072 0.000 1.176 132 A CA 1.540 53.574 52.037 -0.006 0.000 0.631 132 A CB -0.767 18.180 19.000 -0.087 0.000 0.814 132 A HN 0.350 nan 8.150 nan 0.000 0.446 133 L N -0.943 120.306 121.223 0.043 0.000 2.093 133 L HA -0.185 4.155 4.340 0.000 0.000 0.208 133 L C 2.564 179.492 176.870 0.097 0.000 1.085 133 L CA 1.630 56.512 54.840 0.069 0.000 0.755 133 L CB -0.406 41.676 42.059 0.038 0.000 0.904 133 L HN 0.354 nan 8.230 nan 0.000 0.435 134 K N -0.862 119.593 120.400 0.091 0.000 2.097 134 K HA -0.216 4.104 4.320 0.000 0.000 0.205 134 K C 2.116 178.749 176.600 0.054 0.000 1.050 134 K CA 1.447 57.774 56.287 0.066 0.000 0.938 134 K CB -0.283 32.256 32.500 0.066 0.000 0.718 134 K HN 0.181 nan 8.250 nan 0.000 0.442 135 Y N 1.909 122.198 120.300 -0.019 0.000 2.145 135 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 135 Y C 1.836 177.713 175.900 -0.039 0.000 1.145 135 Y CA 1.355 59.434 58.100 -0.035 0.000 1.148 135 Y CB -0.211 38.225 38.460 -0.040 0.000 0.981 135 Y HN -0.078 nan 8.280 nan 0.000 0.507 136 I N 0.399 121.068 120.570 0.166 0.000 2.208 136 I HA -0.369 3.801 4.170 0.000 0.000 0.245 136 I C 2.347 178.421 176.117 -0.072 0.000 1.097 136 I CA 1.826 63.187 61.300 0.100 0.000 1.363 136 I CB -0.471 37.644 38.000 0.191 0.000 1.051 136 I HN 0.220 nan 8.210 nan 0.000 0.413 137 K N 0.898 121.253 120.400 -0.075 0.000 2.032 137 K HA -0.167 4.153 4.320 0.000 0.000 0.209 137 K C 2.141 178.413 176.600 -0.546 0.000 1.048 137 K CA 1.722 57.877 56.287 -0.220 0.000 0.927 137 K CB -0.309 32.153 32.500 -0.064 0.000 0.712 137 K HN 0.334 nan 8.250 nan 0.000 0.441 138 A N 1.099 123.696 122.820 -0.371 0.000 2.119 138 A HA -0.036 4.284 4.320 0.000 0.000 0.216 138 A C 1.083 178.416 177.584 -0.418 0.000 1.152 138 A CA 0.918 52.738 52.037 -0.360 0.000 0.708 138 A CB 0.027 18.872 19.000 -0.258 0.000 0.805 138 A HN 0.236 nan 8.150 nan 0.000 0.460 139 N N -0.625 117.775 118.700 -0.499 0.000 2.291 139 N HA 0.051 4.791 4.740 0.000 0.000 0.244 139 N C 0.620 176.030 175.510 -0.167 0.000 1.216 139 N CA 0.221 53.037 53.050 -0.390 0.000 0.879 139 N CB 0.008 38.107 38.487 -0.646 0.000 1.167 139 N HN 0.893 nan 8.380 nan 0.000 0.515 140 H N -1.271 117.750 119.070 -0.082 0.000 2.544 140 H HA 0.192 4.748 4.556 -0.000 0.000 0.269 140 H C 1.089 176.408 175.328 -0.016 0.000 0.970 140 H CA 0.595 56.629 56.048 -0.024 0.000 1.219 140 H CB 0.326 30.091 29.762 0.005 0.000 1.421 140 H HN 0.064 nan 8.280 nan 0.000 0.555 141 G N 1.667 110.607 108.800 0.232 0.000 2.225 141 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 141 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 141 G C -0.005 175.004 174.900 0.181 0.000 1.024 141 G CA 0.530 45.726 45.100 0.159 0.000 0.784 141 G HN 0.356 nan 8.290 nan 0.000 0.507 142 L N 0.342 121.749 121.223 0.307 0.000 2.399 142 L HA 0.717 5.057 4.340 0.000 0.000 0.265 142 L C 1.045 177.968 176.870 0.088 0.000 1.089 142 L CA -0.084 54.800 54.840 0.072 0.000 0.802 142 L CB 1.600 43.550 42.059 -0.182 0.000 1.180 142 L HN 0.442 nan 8.230 nan 0.000 0.454 157 D N 0.471 120.872 120.400 0.003 0.000 2.158 157 D HA -0.100 4.540 4.640 0.000 0.000 0.197 157 D C 2.664 178.958 176.300 -0.008 0.000 0.995 157 D CA 1.849 55.847 54.000 -0.003 0.000 0.846 157 D CB -0.498 40.303 40.800 0.001 0.000 0.941 157 D HN 0.532 nan 8.370 nan 0.000 0.456 158 A N 1.176 123.991 122.820 -0.010 0.000 1.892 158 A HA -0.135 4.185 4.320 0.000 0.000 0.218 158 A C 2.372 179.920 177.584 -0.060 0.000 1.188 158 A CA 2.702 54.724 52.037 -0.026 0.000 0.631 158 A CB -0.885 18.098 19.000 -0.030 0.000 0.822 158 A HN 0.271 nan 8.150 nan 0.000 0.447 159 A N -1.211 121.581 122.820 -0.046 0.000 1.877 159 A HA -0.074 4.246 4.320 0.000 0.000 0.216 159 A C 2.305 179.897 177.584 0.012 0.000 1.186 159 A CA 2.306 54.326 52.037 -0.028 0.000 0.620 159 A CB -1.386 17.677 19.000 0.105 0.000 0.822 159 A HN 0.451 nan 8.150 nan 0.000 0.443 160 T N -0.457 114.101 114.554 0.006 0.000 2.759 160 T HA -0.174 4.176 4.350 0.000 0.000 0.269 160 T C 1.823 176.489 174.700 -0.056 0.000 1.042 160 T CA 1.655 63.749 62.100 -0.010 0.000 1.140 160 T CB -0.195 68.663 68.868 -0.017 0.000 0.864 160 T HN 0.648 nan 8.240 nan 0.000 0.455 161 E N 0.291 120.450 120.200 -0.068 0.000 2.158 161 E HA 0.041 4.391 4.350 0.000 0.000 0.191 161 E C 2.444 178.964 176.600 -0.133 0.000 0.982 161 E CA 0.604 56.919 56.400 -0.141 0.000 0.823 161 E CB -0.085 29.581 29.700 -0.055 0.000 0.766 161 E HN 0.472 nan 8.360 nan 0.000 0.468 162 A N 1.362 124.174 122.820 -0.014 0.000 1.930 162 A HA -0.165 4.155 4.320 0.000 0.000 0.217 162 A C 1.828 179.477 177.584 0.108 0.000 1.175 162 A CA 1.264 53.345 52.037 0.072 0.000 0.627 162 A CB -0.386 18.558 19.000 -0.093 0.000 0.815 162 A HN 0.187 nan 8.150 nan 0.000 0.443 163 N N 0.456 119.205 118.700 0.081 0.000 2.331 163 N HA -0.118 4.622 4.740 0.000 0.000 0.180 163 N C 2.045 177.577 175.510 0.037 0.000 1.019 163 N CA 1.574 54.691 53.050 0.110 0.000 0.881 163 N CB -0.393 38.160 38.487 0.110 0.000 0.972 163 N HN 0.652 nan 8.380 nan 0.000 0.435 164 S N -0.045 115.596 115.700 -0.099 0.000 2.382 164 S HA -0.132 4.338 4.470 0.000 0.000 0.228 164 S C 1.817 176.356 174.600 -0.102 0.000 1.027 164 S CA 0.778 58.874 58.200 -0.173 0.000 0.991 164 S CB -0.609 62.368 63.200 -0.371 0.000 0.823 164 S HN 0.262 nan 8.310 nan 0.000 0.469 165 Y N 1.701 122.062 120.300 0.102 0.000 2.286 165 Y HA 0.291 4.841 4.550 0.000 0.000 0.293 165 Y C 2.294 178.320 175.900 0.210 0.000 1.124 165 Y CA 0.015 58.200 58.100 0.142 0.000 1.178 165 Y CB -0.713 37.800 38.460 0.088 0.000 1.010 165 Y HN 0.206 nan 8.280 nan 0.000 0.536 166 L N -0.401 121.004 121.223 0.302 0.000 2.056 166 L HA -0.211 4.129 4.340 0.000 0.000 0.207 166 L C 1.896 178.889 176.870 0.204 0.000 1.078 166 L CA 1.403 56.391 54.840 0.247 0.000 0.749 166 L CB -0.373 41.809 42.059 0.205 0.000 0.901 166 L HN 0.149 nan 8.230 nan 0.000 0.433 167 D N -1.265 119.238 120.400 0.172 0.000 2.224 167 D HA -0.194 4.446 4.640 0.000 0.000 0.205 167 D C 1.874 178.274 176.300 0.168 0.000 0.965 167 D CA 0.922 55.003 54.000 0.135 0.000 0.852 167 D CB 0.060 40.918 40.800 0.096 0.000 0.947 167 D HN 0.297 nan 8.370 nan 0.000 0.494 168 Y N 1.872 122.233 120.300 0.102 0.000 2.145 168 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 168 Y C 2.265 178.241 175.900 0.127 0.000 1.145 168 Y CA 1.699 59.865 58.100 0.111 0.000 1.148 168 Y CB -0.329 38.225 38.460 0.156 0.000 0.981 168 Y HN -0.065 nan 8.280 nan 0.000 0.507 169 A N 0.372 123.327 122.820 0.225 0.000 1.902 169 A HA -0.167 4.153 4.320 0.000 0.000 0.217 169 A C 2.327 179.963 177.584 0.086 0.000 1.181 169 A CA 1.928 54.071 52.037 0.178 0.000 0.623 169 A CB -1.113 18.103 19.000 0.359 0.000 0.818 169 A HN 0.581 nan 8.150 nan 0.000 0.443 170 I N -0.133 120.487 120.570 0.083 0.000 2.179 170 I HA -0.266 3.904 4.170 0.000 0.000 0.242 170 I C 2.235 178.356 176.117 0.005 0.000 1.088 170 I CA 1.228 62.558 61.300 0.049 0.000 1.357 170 I CB -0.469 37.568 38.000 0.061 0.000 1.051 170 I HN 0.346 nan 8.210 nan 0.000 0.409 171 N N 1.028 119.713 118.700 -0.024 0.000 2.149 171 N HA -0.156 4.584 4.740 0.000 0.000 0.188 171 N C 1.816 177.263 175.510 -0.105 0.000 1.019 171 N CA 1.629 54.644 53.050 -0.058 0.000 0.857 171 N CB -0.161 38.286 38.487 -0.066 0.000 0.997 171 N HN 0.361 nan 8.380 nan 0.000 0.426 172 A N 0.474 123.188 122.820 -0.177 0.000 2.015 172 A HA 0.018 4.338 4.320 0.000 0.000 0.219 172 A C 2.087 179.629 177.584 -0.070 0.000 1.163 172 A CA 0.688 52.621 52.037 -0.173 0.000 0.646 172 A CB -0.270 18.581 19.000 -0.248 0.000 0.806 172 A HN 0.223 nan 8.150 nan 0.000 0.448 173 L N 0.054 121.260 121.223 -0.029 0.000 2.607 173 L HA 0.119 4.459 4.340 0.000 0.000 0.228 173 L C 0.796 177.662 176.870 -0.007 0.000 1.123 173 L CA 0.298 55.136 54.840 -0.002 0.000 0.890 173 L CB -0.005 42.073 42.059 0.032 0.000 1.103 173 L HN 0.507 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.692 115.700 -0.013 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 174 S CB 0.000 63.205 63.200 0.009 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517