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 1y4p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 2.366 121.413 119.070 -0.037 0.000 3.205 2 H HA 0.332 4.886 4.556 -0.003 0.000 0.262 2 H C -1.382 173.920 175.328 -0.044 0.000 1.333 2 H CA 0.053 56.079 56.048 -0.037 0.000 1.499 2 H CB 0.493 30.238 29.762 -0.029 0.000 1.609 2 H HN 0.398 nan 8.280 nan 0.000 0.498 3 L N 4.493 125.554 121.223 -0.270 0.000 2.295 3 L HA 0.131 4.470 4.340 -0.003 0.000 0.285 3 L C 0.764 177.436 176.870 -0.330 0.000 1.035 3 L CA -0.351 54.347 54.840 -0.237 0.000 0.806 3 L CB 1.719 43.673 42.059 -0.174 0.000 1.214 3 L HN 0.582 nan 8.230 nan 0.000 0.426 4 T N 1.064 115.475 114.554 -0.239 0.000 2.882 4 T HA 0.345 4.693 4.350 -0.003 0.000 0.287 4 T C -1.892 172.726 174.700 -0.136 0.000 1.014 4 T CA -1.559 60.428 62.100 -0.188 0.000 1.049 4 T CB 1.092 69.902 68.868 -0.097 0.000 1.001 4 T HN 0.424 nan 8.240 nan 0.000 0.525 5 P HA -0.095 nan 4.420 nan 0.000 0.216 5 P C 1.534 178.790 177.300 -0.073 0.000 1.150 5 P CA 0.926 63.975 63.100 -0.086 0.000 0.843 5 P CB 0.111 31.772 31.700 -0.066 0.000 0.787 6 E N -0.437 119.726 120.200 -0.063 0.000 2.208 6 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 6 E C 1.902 178.464 176.600 -0.062 0.000 0.988 6 E CA 0.857 57.227 56.400 -0.052 0.000 0.828 6 E CB -0.274 29.403 29.700 -0.038 0.000 0.763 6 E HN 0.447 nan 8.360 nan 0.000 0.478 7 E N 0.651 120.804 120.200 -0.079 0.000 2.047 7 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 7 E C 2.063 178.590 176.600 -0.122 0.000 0.987 7 E CA 1.046 57.388 56.400 -0.097 0.000 0.799 7 E CB -0.049 29.590 29.700 -0.103 0.000 0.752 7 E HN 0.021 nan 8.360 nan 0.000 0.449 8 K N 0.691 121.017 120.400 -0.124 0.000 2.152 8 K HA -0.145 4.174 4.320 -0.003 0.000 0.206 8 K C 2.243 178.783 176.600 -0.100 0.000 1.048 8 K CA 1.468 57.676 56.287 -0.131 0.000 0.933 8 K CB -0.093 32.333 32.500 -0.124 0.000 0.721 8 K HN -0.070 nan 8.250 nan 0.000 0.447 9 S N -0.600 115.056 115.700 -0.073 0.000 2.395 9 S HA 0.010 4.478 4.470 -0.003 0.000 0.225 9 S C 1.899 176.481 174.600 -0.029 0.000 1.027 9 S CA 0.864 59.037 58.200 -0.045 0.000 0.965 9 S CB -0.290 62.889 63.200 -0.035 0.000 0.812 9 S HN 0.485 nan 8.310 nan 0.000 0.482 10 A N 0.923 123.719 122.820 -0.041 0.000 1.883 10 A HA -0.036 4.283 4.320 -0.003 0.000 0.217 10 A C 2.300 179.891 177.584 0.011 0.000 1.186 10 A CA 1.878 53.906 52.037 -0.016 0.000 0.624 10 A CB -1.084 17.896 19.000 -0.033 0.000 0.822 10 A HN 0.430 nan 8.150 nan 0.000 0.444 11 V N -0.613 119.245 119.914 -0.093 0.000 2.307 11 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 11 V C 2.769 178.901 176.094 0.063 0.000 1.045 11 V CA 2.498 64.681 62.300 -0.195 0.000 1.024 11 V CB -1.125 30.414 31.823 -0.473 0.000 0.651 11 V HN 0.603 nan 8.190 nan 0.000 0.449 12 T N 0.138 114.702 114.554 0.017 0.000 2.746 12 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 12 T C 2.042 176.831 174.700 0.149 0.000 1.039 12 T CA 1.545 63.699 62.100 0.089 0.000 1.142 12 T CB -0.413 68.464 68.868 0.015 0.000 0.866 12 T HN 0.564 nan 8.240 nan 0.000 0.444 13 A N 1.427 124.303 122.820 0.093 0.000 1.859 13 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 13 A C 2.246 179.887 177.584 0.094 0.000 1.198 13 A CA 1.650 53.733 52.037 0.075 0.000 0.629 13 A CB -1.043 17.980 19.000 0.039 0.000 0.830 13 A HN 0.417 nan 8.150 nan 0.000 0.446 14 L N -1.216 120.074 121.223 0.111 0.000 2.042 14 L HA -0.155 4.184 4.340 -0.003 0.000 0.210 14 L C 2.311 179.246 176.870 0.109 0.000 1.076 14 L CA 1.957 56.808 54.840 0.019 0.000 0.749 14 L CB -0.547 41.558 42.059 0.077 0.000 0.893 14 L HN 0.699 nan 8.230 nan 0.000 0.432 15 W N 0.266 121.645 121.300 0.131 0.000 2.392 15 W HA -0.113 4.545 4.660 -0.003 0.000 0.279 15 W C 1.902 178.497 176.519 0.126 0.000 1.225 15 W CA 1.172 58.623 57.345 0.176 0.000 1.233 15 W CB -0.342 29.256 29.460 0.229 0.000 1.122 15 W HN 0.388 nan 8.180 nan 0.000 0.561 16 G N 0.804 109.721 108.800 0.195 0.000 2.462 16 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.220 16 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.220 16 G C 1.461 176.376 174.900 0.025 0.000 1.121 16 G CA 0.662 45.823 45.100 0.101 0.000 0.758 16 G HN 0.268 nan 8.290 nan 0.000 0.559 17 K N -0.209 120.208 120.400 0.029 0.000 2.374 17 K HA 0.239 4.557 4.320 -0.003 0.000 0.196 17 K C -0.082 176.565 176.600 0.079 0.000 1.023 17 K CA -0.300 56.040 56.287 0.088 0.000 1.103 17 K CB 1.081 33.702 32.500 0.201 0.000 0.848 17 K HN 0.117 nan 8.250 nan 0.000 0.528 18 V N 2.805 122.649 119.914 -0.116 0.000 2.498 18 V HA 0.033 4.151 4.120 -0.003 0.000 0.279 18 V C 0.109 176.036 176.094 -0.278 0.000 1.048 18 V CA -0.899 61.233 62.300 -0.280 0.000 0.967 18 V CB 1.016 32.346 31.823 -0.823 0.000 0.988 18 V HN 0.234 nan 8.190 nan 0.000 0.473 19 N N 4.454 123.031 118.700 -0.205 0.000 2.439 19 N HA 0.053 4.791 4.740 -0.003 0.000 0.243 19 N C 0.895 176.303 175.510 -0.170 0.000 1.088 19 N CA 0.098 53.062 53.050 -0.143 0.000 0.940 19 N CB 1.557 39.992 38.487 -0.088 0.000 1.180 19 N HN 0.553 nan 8.380 nan 0.000 0.505 20 V N 1.936 121.768 119.914 -0.138 0.000 2.407 20 V HA -0.164 3.955 4.120 -0.003 0.000 0.248 20 V C 1.297 177.370 176.094 -0.035 0.000 1.055 20 V CA 1.766 64.019 62.300 -0.079 0.000 1.049 20 V CB -0.443 31.421 31.823 0.069 0.000 0.662 20 V HN 0.393 nan 8.190 nan 0.000 0.455 21 D N 0.751 121.138 120.400 -0.022 0.000 2.106 21 D HA -0.223 4.415 4.640 -0.003 0.000 0.191 21 D C 2.195 178.478 176.300 -0.028 0.000 0.997 21 D CA 2.238 56.230 54.000 -0.012 0.000 0.834 21 D CB -0.289 40.506 40.800 -0.007 0.000 0.956 21 D HN 0.878 nan 8.370 nan 0.000 0.448 22 E N 0.336 120.509 120.200 -0.045 0.000 2.046 22 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 22 E C 1.960 178.518 176.600 -0.069 0.000 0.982 22 E CA 0.910 57.288 56.400 -0.036 0.000 0.800 22 E CB -0.082 29.610 29.700 -0.015 0.000 0.756 22 E HN 0.061 nan 8.360 nan 0.000 0.449 23 V N 1.289 121.108 119.914 -0.158 0.000 2.515 23 V HA -0.135 3.983 4.120 -0.003 0.000 0.250 23 V C 2.437 178.454 176.094 -0.129 0.000 1.058 23 V CA 1.762 63.914 62.300 -0.246 0.000 1.064 23 V CB -0.711 30.879 31.823 -0.389 0.000 0.675 23 V HN 0.551 nan 8.190 nan 0.000 0.461 24 G N 0.246 109.002 108.800 -0.073 0.000 2.421 24 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.216 24 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.216 24 G C 1.645 176.529 174.900 -0.027 0.000 1.171 24 G CA 0.910 45.990 45.100 -0.032 0.000 0.775 24 G HN 0.562 nan 8.290 nan 0.000 0.543 25 G N 0.200 108.987 108.800 -0.021 0.000 2.418 25 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.217 25 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.217 25 G C 1.639 176.535 174.900 -0.008 0.000 1.158 25 G CA 1.041 46.135 45.100 -0.009 0.000 0.771 25 G HN 0.401 nan 8.290 nan 0.000 0.545 26 E N 0.507 120.701 120.200 -0.011 0.000 2.072 26 E HA -0.061 4.287 4.350 -0.003 0.000 0.191 26 E C 2.937 179.530 176.600 -0.012 0.000 0.985 26 E CA 0.956 57.358 56.400 0.004 0.000 0.801 26 E CB -0.166 29.562 29.700 0.047 0.000 0.750 26 E HN 0.363 nan 8.360 nan 0.000 0.452 27 A N 1.016 123.817 122.820 -0.031 0.000 1.872 27 A HA -0.137 4.181 4.320 -0.003 0.000 0.214 27 A C 2.178 179.763 177.584 0.002 0.000 1.187 27 A CA 0.895 52.917 52.037 -0.026 0.000 0.614 27 A CB -0.555 18.412 19.000 -0.054 0.000 0.826 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N 0.203 121.426 121.223 0.000 0.000 2.017 28 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 28 L C 2.434 179.307 176.870 0.004 0.000 1.073 28 L CA 2.319 57.165 54.840 0.010 0.000 0.745 28 L CB -1.074 40.987 42.059 0.002 0.000 0.894 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 G N -0.946 107.854 108.800 -0.000 0.000 2.421 29 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.216 29 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.216 29 G C 1.756 176.658 174.900 0.004 0.000 1.171 29 G CA 0.758 45.859 45.100 0.001 0.000 0.775 29 G HN 0.373 nan 8.290 nan 0.000 0.543 30 R N -0.521 119.978 120.500 -0.001 0.000 2.105 30 R HA -0.026 4.312 4.340 -0.003 0.000 0.239 30 R C 2.507 178.818 176.300 0.019 0.000 1.135 30 R CA 1.101 57.194 56.100 -0.011 0.000 0.967 30 R CB -0.502 29.785 30.300 -0.023 0.000 0.861 30 R HN 0.390 nan 8.270 nan 0.000 0.442 31 L N 1.154 122.422 121.223 0.075 0.000 2.012 31 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 31 L C 1.928 178.897 176.870 0.164 0.000 1.073 31 L CA 1.743 56.687 54.840 0.174 0.000 0.748 31 L CB -0.265 41.898 42.059 0.173 0.000 0.891 31 L HN 0.129 nan 8.230 nan 0.000 0.431 32 L N -1.922 119.361 121.223 0.101 0.000 2.217 32 L HA -0.118 4.220 4.340 -0.003 0.000 0.211 32 L C 2.261 179.162 176.870 0.052 0.000 1.107 32 L CA 0.465 55.362 54.840 0.096 0.000 0.783 32 L CB -0.487 41.607 42.059 0.058 0.000 0.919 32 L HN 0.145 nan 8.230 nan 0.000 0.442 33 V N -1.026 118.892 119.914 0.008 0.000 2.379 33 V HA -0.131 3.987 4.120 -0.003 0.000 0.243 33 V C 2.282 178.322 176.094 -0.089 0.000 1.035 33 V CA 1.017 63.299 62.300 -0.030 0.000 1.035 33 V CB 0.279 32.078 31.823 -0.041 0.000 0.673 33 V HN 0.143 nan 8.190 nan 0.000 0.457 34 V N -1.395 118.418 119.914 -0.167 0.000 2.667 34 V HA -0.096 4.022 4.120 -0.003 0.000 0.252 34 V C 0.689 176.410 176.094 -0.622 0.000 1.065 34 V CA 1.274 63.326 62.300 -0.414 0.000 1.083 34 V CB -0.578 30.901 31.823 -0.574 0.000 0.692 34 V HN 0.609 nan 8.190 nan 0.000 0.468 35 Y N -0.910 119.408 120.300 0.029 0.000 2.658 35 Y HA 0.397 4.944 4.550 -0.004 0.000 0.362 35 Y C -1.962 173.965 175.900 0.046 0.000 1.017 35 Y CA -3.004 55.117 58.100 0.036 0.000 1.134 35 Y CB 0.502 38.990 38.460 0.046 0.000 1.144 35 Y HN 0.183 nan 8.280 nan 0.000 0.655 36 P HA -0.205 nan 4.420 nan 0.000 0.221 36 P C 1.428 178.781 177.300 0.088 0.000 1.145 36 P CA 1.474 64.622 63.100 0.080 0.000 0.795 36 P CB 0.382 32.104 31.700 0.037 0.000 0.775 37 E N -0.066 120.193 120.200 0.098 0.000 2.204 37 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 37 E C 1.351 177.984 176.600 0.055 0.000 0.990 37 E CA 1.935 58.367 56.400 0.053 0.000 0.821 37 E CB -1.754 27.972 29.700 0.044 0.000 0.750 37 E HN 0.318 nan 8.360 nan 0.000 0.477 38 T N -1.370 113.281 114.554 0.161 0.000 3.098 38 T HA -0.089 4.260 4.350 -0.003 0.000 0.266 38 T C 1.655 176.532 174.700 0.296 0.000 1.145 38 T CA 0.837 63.100 62.100 0.271 0.000 1.092 38 T CB -0.186 68.890 68.868 0.347 0.000 0.908 38 T HN 0.203 nan 8.240 nan 0.000 0.526 39 Q N 0.939 120.844 119.800 0.176 0.000 2.436 39 Q HA -0.010 4.328 4.340 -0.003 0.000 0.209 39 Q C 2.441 178.442 176.000 0.002 0.000 0.965 39 Q CA 0.643 56.557 55.803 0.185 0.000 0.910 39 Q CB -0.218 28.586 28.738 0.110 0.000 0.980 39 Q HN 0.774 nan 8.270 nan 0.000 0.491 40 R N -0.400 119.976 120.500 -0.206 0.000 2.200 40 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 40 R C 0.820 176.777 176.300 -0.572 0.000 1.127 40 R CA 1.322 57.163 56.100 -0.432 0.000 0.989 40 R CB -0.318 29.603 30.300 -0.632 0.000 0.869 40 R HN 0.157 nan 8.270 nan 0.000 0.459 41 F N -0.341 119.402 119.950 -0.346 0.000 2.776 41 F HA 0.259 4.786 4.527 -0.000 0.000 0.300 41 F C 0.335 175.558 175.800 -0.963 0.000 1.116 41 F CA -0.178 57.413 58.000 -0.682 0.000 1.375 41 F CB 0.381 38.801 39.000 -0.966 0.000 1.109 41 F HN -0.124 nan 8.300 nan 0.000 0.585 42 F N -0.094 119.753 119.950 -0.172 0.000 2.818 42 F HA 0.212 4.736 4.527 -0.004 0.000 0.369 42 F C 1.578 177.221 175.800 -0.263 0.000 1.327 42 F CA -0.940 56.765 58.000 -0.491 0.000 1.211 42 F CB -0.595 37.940 39.000 -0.775 0.000 1.036 42 F HN 0.027 nan 8.300 nan 0.000 0.510 43 E N -0.461 119.720 120.200 -0.032 0.000 2.208 43 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 43 E C 1.637 178.300 176.600 0.104 0.000 0.988 43 E CA 1.401 57.821 56.400 0.034 0.000 0.828 43 E CB -0.220 29.478 29.700 -0.004 0.000 0.763 43 E HN 0.352 nan 8.360 nan 0.000 0.478 44 S N -0.138 115.642 115.700 0.133 0.000 2.595 44 S HA -0.026 4.442 4.470 -0.003 0.000 0.235 44 S C 1.023 175.870 174.600 0.413 0.000 0.974 44 S CA 0.044 58.378 58.200 0.224 0.000 0.942 44 S CB -0.360 62.971 63.200 0.218 0.000 0.766 44 S HN 0.176 nan 8.310 nan 0.000 0.536 45 F N 2.385 122.395 119.950 0.099 0.000 2.765 45 F HA 0.424 4.949 4.527 -0.003 0.000 0.302 45 F C 1.885 177.716 175.800 0.053 0.000 1.111 45 F CA -0.625 57.423 58.000 0.080 0.000 1.359 45 F CB -0.490 38.568 39.000 0.096 0.000 1.097 45 F HN 0.455 nan 8.300 nan 0.000 0.577 46 G N 0.305 109.237 108.800 0.219 0.000 2.496 46 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.243 46 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.243 46 G C -0.578 174.388 174.900 0.110 0.000 1.176 46 G CA -0.224 44.951 45.100 0.126 0.000 0.940 46 G HN 0.199 nan 8.290 nan 0.000 0.573 47 D N 1.327 121.774 120.400 0.079 0.000 2.346 47 D HA 0.454 5.092 4.640 -0.003 0.000 0.260 47 D C 1.091 177.432 176.300 0.068 0.000 1.252 47 D CA 0.158 54.195 54.000 0.061 0.000 0.895 47 D CB 0.059 40.883 40.800 0.040 0.000 1.097 47 D HN 0.486 nan 8.370 nan 0.000 0.489 48 L N 2.992 124.254 121.223 0.066 0.000 3.366 48 L HA 0.101 4.440 4.340 -0.003 0.000 0.304 48 L C 1.657 178.552 176.870 0.041 0.000 1.292 48 L CA -0.196 54.681 54.840 0.063 0.000 1.012 48 L CB 0.276 42.385 42.059 0.083 0.000 1.414 48 L HN 0.318 nan 8.230 nan 0.000 0.603 49 S N -1.676 114.043 115.700 0.031 0.000 2.436 49 S HA 0.013 4.481 4.470 -0.003 0.000 0.228 49 S C 1.036 175.644 174.600 0.013 0.000 1.014 49 S CA 0.665 58.877 58.200 0.021 0.000 0.950 49 S CB -0.265 62.946 63.200 0.017 0.000 0.784 49 S HN 0.483 nan 8.310 nan 0.000 0.504 50 T N -2.773 111.788 114.554 0.012 0.000 2.887 50 T HA 0.591 4.939 4.350 -0.003 0.000 0.292 50 T C -2.700 172.001 174.700 0.002 0.000 1.087 50 T CA -1.866 60.237 62.100 0.004 0.000 1.009 50 T CB 1.428 70.296 68.868 0.001 0.000 1.203 50 T HN -0.235 nan 8.240 nan 0.000 0.518 51 P HA -0.087 nan 4.420 nan 0.000 0.214 51 P C 1.027 178.324 177.300 -0.006 0.000 1.163 51 P CA 1.203 64.297 63.100 -0.010 0.000 0.889 51 P CB -0.037 31.651 31.700 -0.020 0.000 0.790 52 D N -0.674 119.723 120.400 -0.006 0.000 2.149 52 D HA -0.144 4.494 4.640 -0.003 0.000 0.198 52 D C 1.980 178.281 176.300 0.003 0.000 0.990 52 D CA 1.629 55.627 54.000 -0.003 0.000 0.839 52 D CB -0.813 39.984 40.800 -0.004 0.000 0.948 52 D HN 0.093 nan 8.370 nan 0.000 0.460 53 A N 0.682 123.506 122.820 0.007 0.000 1.933 53 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 53 A C 2.549 180.146 177.584 0.022 0.000 1.175 53 A CA 1.228 53.274 52.037 0.015 0.000 0.628 53 A CB -0.601 18.411 19.000 0.020 0.000 0.814 53 A HN 0.161 nan 8.150 nan 0.000 0.444 54 V N -0.262 119.665 119.914 0.021 0.000 2.302 54 V HA -0.209 3.910 4.120 -0.003 0.000 0.243 54 V C 2.632 178.736 176.094 0.017 0.000 1.036 54 V CA 1.802 64.118 62.300 0.028 0.000 1.020 54 V CB -0.601 31.235 31.823 0.023 0.000 0.657 54 V HN 0.480 nan 8.190 nan 0.000 0.453 55 M N 0.624 120.228 119.600 0.007 0.000 2.159 55 M HA -0.023 4.455 4.480 -0.003 0.000 0.263 55 M C 2.054 178.355 176.300 0.001 0.000 1.063 55 M CA 1.915 57.216 55.300 0.002 0.000 1.110 55 M CB -1.527 31.070 32.600 -0.005 0.000 1.374 55 M HN 0.441 nan 8.290 nan 0.000 0.411 56 G N -0.047 108.754 108.800 0.000 0.000 3.088 56 G HA2 -0.062 3.897 3.960 -0.003 0.000 0.217 56 G HA3 -0.062 3.897 3.960 -0.003 0.000 0.217 56 G C 0.530 175.426 174.900 -0.006 0.000 1.159 56 G CA -0.278 44.820 45.100 -0.003 0.000 0.760 56 G HN 0.375 nan 8.290 nan 0.000 0.550 57 N N 1.425 120.125 118.700 -0.000 0.000 2.452 57 N HA 0.106 4.844 4.740 -0.003 0.000 0.266 57 N C -1.454 174.036 175.510 -0.034 0.000 1.209 57 N CA -1.504 51.542 53.050 -0.006 0.000 0.929 57 N CB 2.085 40.586 38.487 0.023 0.000 1.063 57 N HN -0.077 nan 8.380 nan 0.000 0.472 58 P HA -0.056 nan 4.420 nan 0.000 0.221 58 P C 0.711 177.939 177.300 -0.120 0.000 1.150 58 P CA 1.267 64.327 63.100 -0.066 0.000 0.800 58 P CB 0.418 32.084 31.700 -0.057 0.000 0.787 59 K N -0.565 119.708 120.400 -0.212 0.000 2.103 59 K HA -0.016 4.302 4.320 -0.003 0.000 0.204 59 K C 1.964 178.322 176.600 -0.403 0.000 1.052 59 K CA 0.833 56.844 56.287 -0.459 0.000 0.945 59 K CB -0.615 31.382 32.500 -0.839 0.000 0.722 59 K HN -0.033 nan 8.250 nan 0.000 0.443 60 V N 2.085 121.911 119.914 -0.147 0.000 2.295 60 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 60 V C 2.033 178.145 176.094 0.030 0.000 1.049 60 V CA 1.739 64.070 62.300 0.052 0.000 1.024 60 V CB -0.355 31.506 31.823 0.063 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.225 120.619 120.400 -0.010 0.000 2.057 61 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 61 K C 2.294 178.898 176.600 0.006 0.000 1.049 61 K CA 1.558 57.843 56.287 -0.004 0.000 0.931 61 K CB -0.425 32.067 32.500 -0.014 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.440 62 A N 0.791 123.607 122.820 -0.007 0.000 1.930 62 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 62 A C 1.929 179.566 177.584 0.089 0.000 1.175 62 A CA 1.620 53.668 52.037 0.018 0.000 0.627 62 A CB -0.629 18.362 19.000 -0.014 0.000 0.815 62 A HN 0.326 nan 8.150 nan 0.000 0.443 63 H N -0.306 118.775 119.070 0.019 0.000 2.395 63 H HA 0.039 4.593 4.556 -0.003 0.000 0.299 63 H C 2.182 177.577 175.328 0.112 0.000 1.070 63 H CA 1.463 57.586 56.048 0.124 0.000 1.356 63 H CB -0.546 29.387 29.762 0.285 0.000 1.401 63 H HN 0.337 nan 8.280 nan 0.000 0.524 64 G N 0.601 109.412 108.800 0.018 0.000 2.442 64 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.219 64 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.219 64 G C 1.709 176.593 174.900 -0.027 0.000 1.141 64 G CA 1.004 46.087 45.100 -0.028 0.000 0.763 64 G HN 0.512 nan 8.290 nan 0.000 0.554 65 K N 0.626 121.024 120.400 -0.002 0.000 2.057 65 K HA -0.059 4.260 4.320 -0.003 0.000 0.206 65 K C 2.354 178.973 176.600 0.032 0.000 1.050 65 K CA 1.554 57.853 56.287 0.020 0.000 0.935 65 K CB -0.252 32.263 32.500 0.024 0.000 0.715 65 K HN 0.291 nan 8.250 nan 0.000 0.439 66 K N 0.545 120.949 120.400 0.008 0.000 2.057 66 K HA -0.091 4.228 4.320 -0.003 0.000 0.206 66 K C 1.947 178.553 176.600 0.010 0.000 1.050 66 K CA 1.330 57.630 56.287 0.021 0.000 0.935 66 K CB 0.039 32.562 32.500 0.037 0.000 0.715 66 K HN 0.048 nan 8.250 nan 0.000 0.439 67 V N 1.755 121.614 119.914 -0.090 0.000 2.295 67 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 67 V C 2.324 178.486 176.094 0.113 0.000 1.049 67 V CA 1.516 63.808 62.300 -0.013 0.000 1.024 67 V CB -0.278 31.497 31.823 -0.079 0.000 0.648 67 V HN 0.391 nan 8.190 nan 0.000 0.447 68 L N -0.070 121.218 121.223 0.108 0.000 2.240 68 L HA -0.003 4.336 4.340 -0.003 0.000 0.211 68 L C 2.456 179.515 176.870 0.314 0.000 1.106 68 L CA 1.340 56.307 54.840 0.213 0.000 0.793 68 L CB -0.839 41.314 42.059 0.156 0.000 0.927 68 L HN 0.490 nan 8.230 nan 0.000 0.446 69 G N -0.494 108.434 108.800 0.214 0.000 2.421 69 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.216 69 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.216 69 G C 1.719 176.744 174.900 0.208 0.000 1.171 69 G CA 0.740 45.963 45.100 0.205 0.000 0.775 69 G HN 0.469 nan 8.290 nan 0.000 0.543 70 A N 0.334 123.276 122.820 0.204 0.000 1.933 70 A HA 0.042 4.360 4.320 -0.003 0.000 0.218 70 A C 2.170 179.936 177.584 0.302 0.000 1.175 70 A CA 1.573 53.736 52.037 0.211 0.000 0.628 70 A CB -0.554 18.597 19.000 0.252 0.000 0.814 70 A HN 0.414 nan 8.150 nan 0.000 0.444 71 F N 1.509 121.582 119.950 0.204 0.000 2.134 71 F HA -0.176 4.349 4.527 -0.003 0.000 0.299 71 F C 2.543 178.370 175.800 0.046 0.000 1.097 71 F CA 1.923 60.026 58.000 0.170 0.000 1.264 71 F CB -0.245 38.811 39.000 0.092 0.000 1.001 71 F HN 0.218 nan 8.300 nan 0.000 0.479 72 S N 0.279 116.149 115.700 0.283 0.000 2.370 72 S HA -0.227 4.242 4.470 -0.003 0.000 0.226 72 S C 1.514 176.105 174.600 -0.015 0.000 1.033 72 S CA 1.554 59.830 58.200 0.127 0.000 1.011 72 S CB -0.583 62.867 63.200 0.416 0.000 0.852 72 S HN 0.441 nan 8.310 nan 0.000 0.457 73 D N 1.316 121.738 120.400 0.037 0.000 2.182 73 D HA -0.030 4.608 4.640 -0.003 0.000 0.201 73 D C 2.104 178.373 176.300 -0.052 0.000 0.986 73 D CA 1.185 55.185 54.000 0.001 0.000 0.847 73 D CB -0.822 39.966 40.800 -0.020 0.000 0.942 73 D HN 0.481 nan 8.370 nan 0.000 0.467 74 G N 0.413 109.120 108.800 -0.154 0.000 2.422 74 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.218 74 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.218 74 G C 1.586 176.356 174.900 -0.216 0.000 1.140 74 G CA 0.056 45.049 45.100 -0.179 0.000 0.775 74 G HN 0.274 nan 8.290 nan 0.000 0.545 75 L N 0.493 121.499 121.223 -0.361 0.000 2.362 75 L HA 0.042 4.380 4.340 -0.003 0.000 0.219 75 L C 2.914 179.631 176.870 -0.254 0.000 1.134 75 L CA 0.673 55.276 54.840 -0.395 0.000 0.807 75 L CB -0.160 41.547 42.059 -0.586 0.000 0.927 75 L HN 0.329 nan 8.230 nan 0.000 0.447 76 A N -1.666 121.031 122.820 -0.205 0.000 2.275 76 A HA 0.003 4.321 4.320 -0.003 0.000 0.212 76 A C 0.484 177.744 177.584 -0.540 0.000 1.201 76 A CA 0.262 52.123 52.037 -0.293 0.000 0.843 76 A CB -0.414 18.436 19.000 -0.250 0.000 0.873 76 A HN 0.475 nan 8.150 nan 0.000 0.492 77 H N -1.079 117.896 119.070 -0.158 0.000 2.779 77 H HA 0.346 4.900 4.556 -0.003 0.000 0.230 77 H C 0.814 176.058 175.328 -0.139 0.000 1.365 77 H CA -0.354 55.608 56.048 -0.142 0.000 1.086 77 H CB 0.125 29.790 29.762 -0.161 0.000 2.038 77 H HN 0.225 nan 8.280 nan 0.000 0.558 78 L N -0.141 121.026 121.223 -0.093 0.000 2.261 78 L HA -0.169 4.169 4.340 -0.003 0.000 0.216 78 L C 0.993 177.821 176.870 -0.071 0.000 1.114 78 L CA 1.206 55.985 54.840 -0.102 0.000 0.777 78 L CB 0.081 42.055 42.059 -0.142 0.000 0.910 78 L HN 0.412 nan 8.230 nan 0.000 0.440 79 D N -0.874 119.494 120.400 -0.054 0.000 2.340 79 D HA -0.025 4.614 4.640 -0.003 0.000 0.220 79 D C 0.486 176.769 176.300 -0.029 0.000 1.039 79 D CA 0.571 54.544 54.000 -0.045 0.000 0.866 79 D CB 0.034 40.808 40.800 -0.044 0.000 0.913 79 D HN 0.143 nan 8.370 nan 0.000 0.523 80 N N 0.354 119.044 118.700 -0.016 0.000 2.673 80 N HA 0.120 4.858 4.740 -0.003 0.000 0.265 80 N C 0.650 176.133 175.510 -0.046 0.000 1.709 80 N CA -0.057 52.973 53.050 -0.034 0.000 0.792 80 N CB 0.051 38.520 38.487 -0.030 0.000 1.286 80 N HN -0.111 nan 8.380 nan 0.000 0.506 81 L N 0.273 121.481 121.223 -0.025 0.000 2.093 81 L HA -0.050 4.289 4.340 -0.003 0.000 0.208 81 L C 1.938 178.842 176.870 0.056 0.000 1.085 81 L CA 1.057 55.926 54.840 0.047 0.000 0.755 81 L CB -0.041 42.049 42.059 0.051 0.000 0.904 81 L HN 0.339 nan 8.230 nan 0.000 0.435 82 K N -0.177 120.176 120.400 -0.078 0.000 2.057 82 K HA -0.124 4.195 4.320 -0.003 0.000 0.207 82 K C 2.093 178.627 176.600 -0.110 0.000 1.049 82 K CA 1.339 57.488 56.287 -0.231 0.000 0.931 82 K CB -0.418 31.782 32.500 -0.501 0.000 0.714 82 K HN 0.381 nan 8.250 nan 0.000 0.440 83 G N 0.510 109.255 108.800 -0.091 0.000 2.404 83 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.215 83 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.215 83 G C 1.465 176.302 174.900 -0.104 0.000 1.174 83 G CA 1.147 46.210 45.100 -0.062 0.000 0.780 83 G HN 0.195 nan 8.290 nan 0.000 0.537 84 T N 1.036 115.465 114.554 -0.208 0.000 2.699 84 T HA -0.134 4.214 4.350 -0.003 0.000 0.268 84 T C 1.671 176.108 174.700 -0.437 0.000 1.036 84 T CA 1.158 63.010 62.100 -0.413 0.000 1.147 84 T CB -0.298 68.235 68.868 -0.559 0.000 0.862 84 T HN 0.228 nan 8.240 nan 0.000 0.446 85 F N 0.553 120.465 119.950 -0.064 0.000 2.693 85 F HA 0.536 5.061 4.527 -0.003 0.000 0.303 85 F C 2.012 177.840 175.800 0.047 0.000 1.097 85 F CA -0.699 57.283 58.000 -0.029 0.000 1.330 85 F CB -0.549 38.413 39.000 -0.063 0.000 1.067 85 F HN 0.085 nan 8.300 nan 0.000 0.565 86 A N 0.429 123.376 122.820 0.211 0.000 1.873 86 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 86 A C 2.407 180.067 177.584 0.125 0.000 1.193 86 A CA 2.722 54.898 52.037 0.232 0.000 0.629 86 A CB -1.336 17.791 19.000 0.211 0.000 0.826 86 A HN 0.399 nan 8.150 nan 0.000 0.447 87 T N -2.434 112.170 114.554 0.085 0.000 2.867 87 T HA -0.066 4.282 4.350 -0.003 0.000 0.268 87 T C 1.656 176.417 174.700 0.102 0.000 1.057 87 T CA 1.371 63.510 62.100 0.064 0.000 1.136 87 T CB -0.303 68.586 68.868 0.034 0.000 0.874 87 T HN 0.082 nan 8.240 nan 0.000 0.466 88 L N 1.472 122.790 121.223 0.157 0.000 2.109 88 L HA 0.148 4.486 4.340 -0.003 0.000 0.207 88 L C 2.924 179.959 176.870 0.275 0.000 1.086 88 L CA 1.197 56.185 54.840 0.246 0.000 0.760 88 L CB -1.416 40.822 42.059 0.298 0.000 0.910 88 L HN 0.402 nan 8.230 nan 0.000 0.437 89 S N -0.647 115.163 115.700 0.183 0.000 2.359 89 S HA -0.212 4.256 4.470 -0.003 0.000 0.224 89 S C 1.862 176.503 174.600 0.068 0.000 1.035 89 S CA 1.552 59.850 58.200 0.164 0.000 1.018 89 S CB -0.068 63.221 63.200 0.148 0.000 0.876 89 S HN 0.529 nan 8.310 nan 0.000 0.448 90 E N 0.300 120.510 120.200 0.017 0.000 2.077 90 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 90 E C 2.136 178.691 176.600 -0.074 0.000 0.989 90 E CA 1.325 57.694 56.400 -0.051 0.000 0.800 90 E CB -0.337 29.357 29.700 -0.009 0.000 0.746 90 E HN 0.436 nan 8.360 nan 0.000 0.452 91 L N 0.752 121.974 121.223 -0.002 0.000 1.989 91 L HA -0.225 4.114 4.340 -0.003 0.000 0.211 91 L C 2.106 178.900 176.870 -0.126 0.000 1.071 91 L CA 2.028 56.837 54.840 -0.050 0.000 0.749 91 L CB -0.391 41.664 42.059 -0.008 0.000 0.890 91 L HN 0.092 nan 8.230 nan 0.000 0.431 92 H N -2.017 117.025 119.070 -0.047 0.000 2.387 92 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 92 H C 2.364 177.585 175.328 -0.178 0.000 1.090 92 H CA 1.804 57.859 56.048 0.013 0.000 1.332 92 H CB -0.648 29.317 29.762 0.339 0.000 1.386 92 H HN 0.581 nan 8.280 nan 0.000 0.516 93 C N 0.497 119.521 119.300 -0.459 0.000 2.541 93 C HA -0.104 4.354 4.460 -0.003 0.000 0.282 93 C C 2.231 176.966 174.990 -0.426 0.000 1.263 93 C CA 1.213 59.716 59.018 -0.857 0.000 1.709 93 C CB -0.518 26.351 27.740 -1.453 0.000 2.097 93 C HN 0.560 nan 8.230 nan 0.000 0.480 94 D N 0.160 120.360 120.400 -0.333 0.000 2.194 94 D HA -0.032 4.606 4.640 -0.003 0.000 0.204 94 D C 2.079 178.194 176.300 -0.308 0.000 0.964 94 D CA 1.151 55.032 54.000 -0.199 0.000 0.846 94 D CB -0.265 40.494 40.800 -0.069 0.000 0.962 94 D HN 0.411 nan 8.370 nan 0.000 0.490 95 K N -0.300 119.873 120.400 -0.378 0.000 2.287 95 K HA 0.279 4.598 4.320 -0.003 0.000 0.199 95 K C 1.957 178.180 176.600 -0.628 0.000 1.061 95 K CA 0.198 56.245 56.287 -0.401 0.000 0.976 95 K CB 0.171 32.544 32.500 -0.211 0.000 0.898 95 K HN 0.057 nan 8.250 nan 0.000 0.492 96 L N 0.041 120.937 121.223 -0.546 0.000 2.513 96 L HA 0.132 4.470 4.340 -0.003 0.000 0.222 96 L C -0.380 176.349 176.870 -0.236 0.000 1.096 96 L CA -0.005 54.613 54.840 -0.371 0.000 0.857 96 L CB -0.283 41.580 42.059 -0.327 0.000 1.026 96 L HN 0.368 nan 8.230 nan 0.000 0.469 97 H N -0.901 118.160 119.070 -0.015 0.000 2.770 97 H HA -0.105 4.449 4.556 -0.003 0.000 0.309 97 H C -0.206 175.200 175.328 0.130 0.000 1.206 97 H CA 0.172 56.252 56.048 0.053 0.000 1.147 97 H CB -2.223 27.578 29.762 0.066 0.000 1.422 97 H HN 0.072 nan 8.280 nan 0.000 0.420 98 V N 1.540 121.506 119.914 0.086 0.000 2.408 98 V HA 0.024 4.142 4.120 -0.003 0.000 0.267 98 V C 1.077 177.148 176.094 -0.038 0.000 1.047 98 V CA -0.527 61.682 62.300 -0.151 0.000 0.937 98 V CB 1.636 33.230 31.823 -0.381 0.000 0.999 98 V HN 0.274 nan 8.190 nan 0.000 0.472 99 D N 8.053 128.440 120.400 -0.021 0.000 2.451 99 D HA 0.050 4.688 4.640 -0.003 0.000 0.254 99 D C -1.418 174.609 176.300 -0.454 0.000 1.204 99 D CA -1.596 52.327 54.000 -0.128 0.000 0.896 99 D CB 1.685 42.468 40.800 -0.028 0.000 1.136 99 D HN 0.241 nan 8.370 nan 0.000 0.499 100 P HA -0.153 nan 4.420 nan 0.000 0.222 100 P C 0.993 177.987 177.300 -0.511 0.000 1.142 100 P CA 0.741 63.365 63.100 -0.794 0.000 0.788 100 P CB 0.298 31.677 31.700 -0.534 0.000 0.767 101 E N 0.363 120.367 120.200 -0.326 0.000 2.219 101 E HA -0.211 4.138 4.350 -0.003 0.000 0.198 101 E C 1.480 177.946 176.600 -0.223 0.000 0.998 101 E CA 1.508 57.783 56.400 -0.207 0.000 0.818 101 E CB -1.111 28.500 29.700 -0.148 0.000 0.741 101 E HN 0.305 nan 8.360 nan 0.000 0.477 102 N N -1.111 117.393 118.700 -0.326 0.000 2.223 102 N HA -0.122 4.616 4.740 -0.003 0.000 0.185 102 N C 1.098 176.515 175.510 -0.156 0.000 1.016 102 N CA 1.107 54.007 53.050 -0.250 0.000 0.863 102 N CB -0.181 38.144 38.487 -0.270 0.000 0.983 102 N HN 0.154 nan 8.380 nan 0.000 0.429 103 F N 1.088 120.983 119.950 -0.090 0.000 2.234 103 F HA 0.008 4.534 4.527 -0.002 0.000 0.299 103 F C 2.064 177.820 175.800 -0.073 0.000 1.087 103 F CA 0.729 58.672 58.000 -0.094 0.000 1.340 103 F CB -0.457 38.458 39.000 -0.141 0.000 1.031 103 F HN -0.006 nan 8.300 nan 0.000 0.500 104 R N 0.142 120.681 120.500 0.064 0.000 2.090 104 R HA -0.036 4.302 4.340 -0.003 0.000 0.228 104 R C 2.195 178.485 176.300 -0.016 0.000 1.110 104 R CA 1.010 57.122 56.100 0.020 0.000 0.973 104 R CB -0.723 29.568 30.300 -0.016 0.000 0.869 104 R HN 0.309 nan 8.270 nan 0.000 0.440 105 L N 0.630 121.804 121.223 -0.082 0.000 2.017 105 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 105 L C 2.446 179.307 176.870 -0.015 0.000 1.073 105 L CA 0.846 55.593 54.840 -0.155 0.000 0.745 105 L CB -0.431 41.423 42.059 -0.342 0.000 0.894 105 L HN 0.158 nan 8.230 nan 0.000 0.432 106 L N 0.210 121.454 121.223 0.036 0.000 2.083 106 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 106 L C 2.366 179.260 176.870 0.039 0.000 1.083 106 L CA 1.994 56.874 54.840 0.066 0.000 0.752 106 L CB -0.907 41.207 42.059 0.091 0.000 0.899 106 L HN 0.157 nan 8.230 nan 0.000 0.433 107 G N -0.835 107.993 108.800 0.048 0.000 2.446 107 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.217 107 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.217 107 G C 1.435 176.376 174.900 0.069 0.000 1.168 107 G CA 0.904 46.038 45.100 0.057 0.000 0.771 107 G HN 0.437 nan 8.290 nan 0.000 0.551 108 N N 0.194 118.937 118.700 0.071 0.000 2.188 108 N HA -0.061 4.677 4.740 -0.003 0.000 0.184 108 N C 2.301 177.867 175.510 0.093 0.000 1.018 108 N CA 0.796 53.900 53.050 0.090 0.000 0.858 108 N CB -0.413 38.125 38.487 0.084 0.000 0.989 108 N HN 0.186 nan 8.380 nan 0.000 0.426 109 V N 1.342 121.315 119.914 0.098 0.000 2.343 109 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 109 V C 2.332 178.439 176.094 0.021 0.000 1.051 109 V CA 0.962 63.315 62.300 0.087 0.000 1.036 109 V CB -0.482 31.412 31.823 0.117 0.000 0.654 109 V HN 0.196 nan 8.190 nan 0.000 0.451 110 L N 0.013 121.232 121.223 -0.006 0.000 2.042 110 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 110 L C 2.337 179.168 176.870 -0.064 0.000 1.076 110 L CA 1.903 56.705 54.840 -0.063 0.000 0.749 110 L CB -0.554 41.428 42.059 -0.129 0.000 0.893 110 L HN 0.142 nan 8.230 nan 0.000 0.432 111 V N -1.230 118.688 119.914 0.007 0.000 2.407 111 V HA -0.337 3.781 4.120 -0.003 0.000 0.248 111 V C 2.602 178.656 176.094 -0.068 0.000 1.055 111 V CA 1.810 64.126 62.300 0.027 0.000 1.049 111 V CB -0.799 31.143 31.823 0.199 0.000 0.662 111 V HN 0.647 nan 8.190 nan 0.000 0.455 112 C N -0.789 118.506 119.300 -0.008 0.000 2.425 112 C HA -0.089 4.370 4.460 -0.003 0.000 0.277 112 C C 2.732 177.693 174.990 -0.049 0.000 1.280 112 C CA 0.596 59.604 59.018 -0.016 0.000 1.744 112 C CB -0.884 26.861 27.740 0.009 0.000 1.989 112 C HN 0.434 nan 8.230 nan 0.000 0.491 113 V N 1.054 120.932 119.914 -0.060 0.000 2.343 113 V HA -0.209 3.910 4.120 -0.003 0.000 0.247 113 V C 2.382 178.420 176.094 -0.093 0.000 1.051 113 V CA 1.778 64.062 62.300 -0.025 0.000 1.036 113 V CB -0.594 31.182 31.823 -0.079 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N 0.039 121.098 121.223 -0.273 0.000 2.017 114 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 114 L C 2.766 179.343 176.870 -0.488 0.000 1.073 114 L CA 1.682 56.287 54.840 -0.393 0.000 0.745 114 L CB -0.868 40.805 42.059 -0.643 0.000 0.894 114 L HN 0.364 nan 8.230 nan 0.000 0.432 115 A N -1.077 121.310 122.820 -0.723 0.000 1.908 115 A HA -0.290 4.029 4.320 -0.003 0.000 0.218 115 A C 2.260 179.832 177.584 -0.021 0.000 1.181 115 A CA 1.779 53.608 52.037 -0.347 0.000 0.627 115 A CB -1.020 17.941 19.000 -0.066 0.000 0.818 115 A HN 0.533 nan 8.150 nan 0.000 0.445 116 H N -1.590 117.424 119.070 -0.093 0.000 2.353 116 H HA -0.161 4.393 4.556 -0.002 0.000 0.300 116 H C 1.997 177.268 175.328 -0.095 0.000 1.090 116 H CA 1.856 57.872 56.048 -0.053 0.000 1.327 116 H CB -0.148 29.599 29.762 -0.025 0.000 1.383 116 H HN 0.706 nan 8.280 nan 0.000 0.508 117 H N -1.398 117.476 119.070 -0.327 0.000 2.395 117 H HA -0.083 4.471 4.556 -0.003 0.000 0.299 117 H C 1.289 176.247 175.328 -0.616 0.000 1.070 117 H CA 1.026 56.728 56.048 -0.578 0.000 1.356 117 H CB 0.193 29.499 29.762 -0.761 0.000 1.401 117 H HN 0.341 nan 8.280 nan 0.000 0.524 118 F N -0.014 119.918 119.950 -0.030 0.000 2.721 118 F HA 0.192 4.718 4.527 -0.003 0.000 0.301 118 F C 1.895 177.713 175.800 0.028 0.000 1.096 118 F CA 0.490 58.491 58.000 0.002 0.000 1.308 118 F CB 0.210 39.233 39.000 0.038 0.000 1.086 118 F HN 0.191 nan 8.300 nan 0.000 0.587 119 G N 2.093 110.982 108.800 0.148 0.000 2.672 119 G HA2 -0.472 3.487 3.960 -0.003 0.000 0.324 119 G HA3 -0.472 3.487 3.960 -0.003 0.000 0.324 119 G C 1.641 176.654 174.900 0.189 0.000 1.286 119 G CA 0.991 46.165 45.100 0.125 0.000 1.004 119 G HN 0.269 nan 8.290 nan 0.000 0.548 120 K N 1.048 121.530 120.400 0.138 0.000 2.077 120 K HA -0.216 4.102 4.320 -0.003 0.000 0.213 120 K C 2.099 178.788 176.600 0.148 0.000 1.051 120 K CA 2.487 58.848 56.287 0.124 0.000 0.929 120 K CB -0.858 31.694 32.500 0.086 0.000 0.715 120 K HN 0.745 nan 8.250 nan 0.000 0.451 121 E N -0.100 120.205 120.200 0.174 0.000 2.331 121 E HA -0.135 4.213 4.350 -0.003 0.000 0.199 121 E C -0.225 176.487 176.600 0.186 0.000 1.008 121 E CA 0.222 56.713 56.400 0.152 0.000 0.843 121 E CB -0.100 29.694 29.700 0.157 0.000 0.761 121 E HN 0.282 nan 8.360 nan 0.000 0.507 122 F N 2.151 122.150 119.950 0.082 0.000 2.573 122 F HA 0.103 4.628 4.527 -0.003 0.000 0.349 122 F C 0.226 176.069 175.800 0.072 0.000 1.213 122 F CA -0.453 57.590 58.000 0.072 0.000 1.300 122 F CB -0.306 38.762 39.000 0.113 0.000 1.661 122 F HN -0.201 nan 8.300 nan 0.000 0.616 123 T N 1.805 116.319 114.554 -0.067 0.000 2.766 123 T HA 0.221 4.570 4.350 -0.003 0.000 0.295 123 T C -1.584 173.018 174.700 -0.163 0.000 1.024 123 T CA -1.433 60.628 62.100 -0.066 0.000 1.018 123 T CB 1.049 69.894 68.868 -0.038 0.000 1.002 123 T HN 0.161 nan 8.240 nan 0.000 0.532 124 P HA -0.049 nan 4.420 nan 0.000 0.215 124 P C -1.438 175.799 177.300 -0.105 0.000 1.163 124 P CA 1.453 64.506 63.100 -0.079 0.000 0.894 124 P CB -1.271 30.413 31.700 -0.027 0.000 0.791 125 P HA -0.095 nan 4.420 nan 0.000 0.217 125 P C 1.604 178.841 177.300 -0.106 0.000 1.150 125 P CA 1.013 64.068 63.100 -0.074 0.000 0.832 125 P CB -0.424 31.246 31.700 -0.050 0.000 0.787 126 V N -0.065 119.750 119.914 -0.165 0.000 2.453 126 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 126 V C 2.714 178.651 176.094 -0.263 0.000 1.048 126 V CA 1.796 63.992 62.300 -0.174 0.000 1.049 126 V CB -1.156 30.555 31.823 -0.187 0.000 0.672 126 V HN 0.199 nan 8.190 nan 0.000 0.457 127 Q N 0.307 119.786 119.800 -0.534 0.000 2.084 127 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 127 Q C 2.244 178.220 176.000 -0.041 0.000 0.978 127 Q CA 1.972 57.508 55.803 -0.444 0.000 0.844 127 Q CB -0.287 28.251 28.738 -0.333 0.000 0.898 127 Q HN 0.592 nan 8.270 nan 0.000 0.426 128 A N 0.835 123.623 122.820 -0.053 0.000 1.940 128 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 128 A C 2.251 179.839 177.584 0.006 0.000 1.176 128 A CA 1.804 53.840 52.037 -0.003 0.000 0.631 128 A CB -0.872 18.118 19.000 -0.016 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.446 129 A N -1.903 120.903 122.820 -0.024 0.000 1.929 129 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 129 A C 2.057 179.589 177.584 -0.087 0.000 1.176 129 A CA 1.302 53.294 52.037 -0.074 0.000 0.628 129 A CB -0.680 18.243 19.000 -0.129 0.000 0.816 129 A HN 0.535 nan 8.150 nan 0.000 0.444 130 Y N 0.522 120.852 120.300 0.050 0.000 2.242 130 Y HA -0.201 4.347 4.550 -0.003 0.000 0.291 130 Y C 2.817 178.797 175.900 0.135 0.000 1.137 130 Y CA 1.734 59.920 58.100 0.144 0.000 1.181 130 Y CB -0.074 38.562 38.460 0.293 0.000 0.989 130 Y HN 0.326 nan 8.280 nan 0.000 0.527 131 Q N 0.451 120.388 119.800 0.229 0.000 2.096 131 Q HA -0.214 4.125 4.340 -0.003 0.000 0.204 131 Q C 2.063 178.122 176.000 0.098 0.000 0.982 131 Q CA 1.528 57.425 55.803 0.158 0.000 0.850 131 Q CB -0.367 28.441 28.738 0.117 0.000 0.901 131 Q HN 0.493 nan 8.270 nan 0.000 0.422 132 K N 0.018 120.450 120.400 0.054 0.000 2.057 132 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 132 K C 2.232 178.836 176.600 0.006 0.000 1.049 132 K CA 1.200 57.499 56.287 0.020 0.000 0.931 132 K CB -0.086 32.410 32.500 -0.007 0.000 0.714 132 K HN -0.027 nan 8.250 nan 0.000 0.440 133 V N 1.286 121.196 119.914 -0.007 0.000 2.307 133 V HA -0.229 3.889 4.120 -0.003 0.000 0.245 133 V C 2.350 178.482 176.094 0.065 0.000 1.045 133 V CA 1.897 64.179 62.300 -0.029 0.000 1.024 133 V CB -0.462 31.298 31.823 -0.106 0.000 0.651 133 V HN 0.267 nan 8.190 nan 0.000 0.449 134 V N -0.577 119.447 119.914 0.184 0.000 2.407 134 V HA -0.145 3.973 4.120 -0.003 0.000 0.248 134 V C 2.462 178.616 176.094 0.099 0.000 1.055 134 V CA 1.949 64.379 62.300 0.217 0.000 1.049 134 V CB -1.376 30.584 31.823 0.228 0.000 0.662 134 V HN 0.380 nan 8.190 nan 0.000 0.455 135 A N 1.350 124.211 122.820 0.067 0.000 1.902 135 A HA 0.077 4.395 4.320 -0.003 0.000 0.217 135 A C 2.407 179.992 177.584 0.001 0.000 1.181 135 A CA 1.935 53.992 52.037 0.033 0.000 0.623 135 A CB -1.514 17.505 19.000 0.031 0.000 0.818 135 A HN 0.715 nan 8.150 nan 0.000 0.443 136 G N -0.527 108.265 108.800 -0.012 0.000 2.421 136 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.216 136 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.216 136 G C 1.521 176.372 174.900 -0.082 0.000 1.171 136 G CA 1.250 46.325 45.100 -0.041 0.000 0.775 136 G HN 0.307 nan 8.290 nan 0.000 0.543 137 V N 1.553 121.401 119.914 -0.109 0.000 2.343 137 V HA -0.131 3.987 4.120 -0.003 0.000 0.247 137 V C 3.336 179.242 176.094 -0.314 0.000 1.051 137 V CA 2.030 64.174 62.300 -0.260 0.000 1.036 137 V CB -0.816 30.873 31.823 -0.224 0.000 0.654 137 V HN 0.482 nan 8.190 nan 0.000 0.451 138 A N 0.306 123.038 122.820 -0.147 0.000 1.902 138 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 138 A C 2.053 179.597 177.584 -0.066 0.000 1.181 138 A CA 2.123 54.106 52.037 -0.089 0.000 0.623 138 A CB -0.675 18.353 19.000 0.047 0.000 0.818 138 A HN 0.585 nan 8.150 nan 0.000 0.443 139 N N 0.368 119.039 118.700 -0.047 0.000 2.166 139 N HA -0.072 4.666 4.740 -0.003 0.000 0.186 139 N C 1.828 177.338 175.510 0.001 0.000 1.019 139 N CA 1.543 54.586 53.050 -0.011 0.000 0.856 139 N CB -0.561 37.921 38.487 -0.007 0.000 0.993 139 N HN 0.469 nan 8.380 nan 0.000 0.426 140 A N 0.658 123.441 122.820 -0.061 0.000 1.930 140 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 140 A C 2.259 179.865 177.584 0.037 0.000 1.175 140 A CA 0.796 52.825 52.037 -0.015 0.000 0.627 140 A CB -0.616 18.371 19.000 -0.022 0.000 0.815 140 A HN 0.224 nan 8.150 nan 0.000 0.443 141 L N -1.044 120.033 121.223 -0.243 0.000 2.376 141 L HA -0.061 4.278 4.340 -0.003 0.000 0.219 141 L C 2.584 179.473 176.870 0.031 0.000 1.133 141 L CA 0.741 55.377 54.840 -0.341 0.000 0.816 141 L CB -0.136 41.234 42.059 -1.149 0.000 0.933 141 L HN 0.422 nan 8.230 nan 0.000 0.449 142 A N -1.095 121.782 122.820 0.096 0.000 2.275 142 A HA -0.087 4.231 4.320 -0.003 0.000 0.212 142 A C 1.874 179.597 177.584 0.233 0.000 1.201 142 A CA 0.469 52.570 52.037 0.106 0.000 0.843 142 A CB -0.703 18.275 19.000 -0.036 0.000 0.873 142 A HN 0.625 nan 8.150 nan 0.000 0.492 143 H N -0.878 118.281 119.070 0.148 0.000 2.428 143 H HA 0.112 4.667 4.556 -0.003 0.000 0.296 143 H C 1.131 176.566 175.328 0.179 0.000 1.062 143 H CA 1.661 57.785 56.048 0.127 0.000 1.350 143 H CB 0.141 29.949 29.762 0.077 0.000 1.403 143 H HN 0.088 nan 8.280 nan 0.000 0.533 144 K N 0.709 120.935 120.400 -0.290 0.000 2.437 144 K HA 0.043 4.361 4.320 -0.003 0.000 0.198 144 K C -0.731 175.909 176.600 0.068 0.000 1.024 144 K CA -0.185 55.975 56.287 -0.212 0.000 1.148 144 K CB -0.238 32.108 32.500 -0.258 0.000 0.860 144 K HN 0.334 nan 8.250 nan 0.000 0.515 145 Y N 1.475 121.764 120.300 -0.019 0.000 2.397 145 Y HA 0.047 4.595 4.550 -0.003 0.000 0.335 145 Y C 1.144 177.048 175.900 0.007 0.000 1.213 145 Y CA 0.025 58.103 58.100 -0.036 0.000 1.391 145 Y CB 0.476 38.928 38.460 -0.014 0.000 1.293 145 Y HN 0.291 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496