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 1bab_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 H N 3.339 122.380 119.070 -0.049 0.000 2.623 2 H HA 0.695 5.251 4.556 0.000 0.000 0.299 2 H C -1.662 173.636 175.328 -0.050 0.000 1.052 2 H CA -0.517 55.503 56.048 -0.046 0.000 1.231 2 H CB 1.192 30.933 29.762 -0.035 0.000 1.389 2 H HN 0.716 nan 8.280 nan 0.000 0.469 3 L N 4.352 125.324 121.223 -0.418 0.000 2.342 3 L HA 0.231 4.572 4.340 0.002 0.000 0.271 3 L C 0.931 177.521 176.870 -0.467 0.000 1.008 3 L CA -0.981 53.629 54.840 -0.383 0.000 0.818 3 L CB 2.200 44.122 42.059 -0.229 0.000 1.296 3 L HN 0.647 nan 8.230 nan 0.000 0.427 4 T N -1.462 112.881 114.554 -0.353 0.000 2.860 4 T HA 0.197 4.548 4.350 0.002 0.000 0.299 4 T C -1.851 172.757 174.700 -0.154 0.000 1.045 4 T CA -1.388 60.574 62.100 -0.229 0.000 1.071 4 T CB 1.151 69.939 68.868 -0.133 0.000 0.985 4 T HN 0.344 nan 8.240 nan 0.000 0.537 5 P HA -0.123 nan 4.420 nan 0.000 0.216 5 P C 1.617 178.873 177.300 -0.073 0.000 1.154 5 P CA 0.982 64.035 63.100 -0.078 0.000 0.865 5 P CB 0.082 31.751 31.700 -0.052 0.000 0.789 6 E N -0.244 119.915 120.200 -0.068 0.000 2.106 6 E HA -0.169 4.182 4.350 0.002 0.000 0.192 6 E C 1.941 178.500 176.600 -0.069 0.000 0.984 6 E CA 1.090 57.456 56.400 -0.057 0.000 0.806 6 E CB -0.338 29.334 29.700 -0.047 0.000 0.750 6 E HN 0.452 nan 8.360 nan 0.000 0.458 7 E N 0.484 120.628 120.200 -0.093 0.000 2.072 7 E HA -0.138 4.214 4.350 0.002 0.000 0.191 7 E C 2.145 178.668 176.600 -0.129 0.000 0.985 7 E CA 0.584 56.917 56.400 -0.111 0.000 0.801 7 E CB -0.010 29.610 29.700 -0.133 0.000 0.750 7 E HN 0.001 nan 8.360 nan 0.000 0.452 8 K N 1.033 121.354 120.400 -0.131 0.000 2.057 8 K HA -0.139 4.182 4.320 0.002 0.000 0.207 8 K C 2.346 178.888 176.600 -0.098 0.000 1.049 8 K CA 1.663 57.870 56.287 -0.132 0.000 0.931 8 K CB -0.109 32.318 32.500 -0.121 0.000 0.714 8 K HN 0.119 nan 8.250 nan 0.000 0.440 9 S N 0.206 115.864 115.700 -0.070 0.000 2.402 9 S HA -0.060 4.411 4.470 0.002 0.000 0.229 9 S C 2.218 176.805 174.600 -0.022 0.000 1.021 9 S CA 0.936 59.112 58.200 -0.040 0.000 0.974 9 S CB -0.216 62.966 63.200 -0.030 0.000 0.800 9 S HN 0.337 nan 8.310 nan 0.000 0.484 10 A N 1.775 124.576 122.820 -0.033 0.000 1.877 10 A HA 0.047 4.368 4.320 0.002 0.000 0.216 10 A C 2.422 180.041 177.584 0.059 0.000 1.186 10 A CA 1.699 53.738 52.037 0.003 0.000 0.620 10 A CB -1.172 17.818 19.000 -0.017 0.000 0.822 10 A HN 0.420 nan 8.150 nan 0.000 0.443 11 V N -0.485 119.399 119.914 -0.050 0.000 2.261 11 V HA -0.229 3.893 4.120 0.002 0.000 0.246 11 V C 2.776 178.918 176.094 0.081 0.000 1.047 11 V CA 2.534 64.744 62.300 -0.150 0.000 1.015 11 V CB -1.231 30.315 31.823 -0.462 0.000 0.642 11 V HN 0.601 nan 8.190 nan 0.000 0.446 12 T N 0.261 114.830 114.554 0.024 0.000 2.684 12 T HA -0.185 4.166 4.350 0.002 0.000 0.267 12 T C 2.040 176.824 174.700 0.139 0.000 1.036 12 T CA 1.731 63.880 62.100 0.081 0.000 1.148 12 T CB -0.460 68.413 68.868 0.009 0.000 0.863 12 T HN 0.570 nan 8.240 nan 0.000 0.436 13 A N 1.325 124.200 122.820 0.093 0.000 1.883 13 A HA -0.007 4.314 4.320 0.002 0.000 0.217 13 A C 2.319 179.948 177.584 0.074 0.000 1.186 13 A CA 1.155 53.234 52.037 0.071 0.000 0.624 13 A CB -0.877 18.147 19.000 0.039 0.000 0.822 13 A HN 0.441 nan 8.150 nan 0.000 0.444 14 L N -1.430 119.857 121.223 0.107 0.000 2.056 14 L HA -0.152 4.189 4.340 0.002 0.000 0.207 14 L C 2.451 179.353 176.870 0.054 0.000 1.078 14 L CA 1.699 56.527 54.840 -0.021 0.000 0.749 14 L CB -0.579 41.515 42.059 0.059 0.000 0.901 14 L HN 0.784 nan 8.230 nan 0.000 0.433 15 W N 0.876 122.234 121.300 0.097 0.000 2.392 15 W HA -0.158 4.503 4.660 0.002 0.000 0.279 15 W C 1.892 178.461 176.519 0.082 0.000 1.225 15 W CA 1.302 58.727 57.345 0.133 0.000 1.233 15 W CB -0.230 29.346 29.460 0.194 0.000 1.122 15 W HN 0.283 nan 8.180 nan 0.000 0.561 16 G N 0.597 109.483 108.800 0.143 0.000 2.470 16 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 16 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 16 G C 1.442 176.340 174.900 -0.003 0.000 1.121 16 G CA 0.658 45.795 45.100 0.061 0.000 0.766 16 G HN 0.282 nan 8.290 nan 0.000 0.553 17 K N -0.202 120.192 120.400 -0.011 0.000 2.404 17 K HA 0.229 4.550 4.320 0.002 0.000 0.194 17 K C 0.053 176.686 176.600 0.054 0.000 1.023 17 K CA -0.263 56.062 56.287 0.062 0.000 1.094 17 K CB 1.016 33.615 32.500 0.166 0.000 0.841 17 K HN 0.118 nan 8.250 nan 0.000 0.523 18 V N 3.078 122.890 119.914 -0.170 0.000 2.530 18 V HA 0.019 4.140 4.120 0.002 0.000 0.282 18 V C 0.103 176.001 176.094 -0.327 0.000 1.048 18 V CA -0.817 61.276 62.300 -0.346 0.000 0.997 18 V CB 0.947 32.238 31.823 -0.886 0.000 0.987 18 V HN 0.243 nan 8.190 nan 0.000 0.477 19 N N 4.941 123.481 118.700 -0.267 0.000 2.469 19 N HA 0.110 4.851 4.740 0.002 0.000 0.239 19 N C 0.745 176.132 175.510 -0.205 0.000 1.053 19 N CA 0.018 52.958 53.050 -0.183 0.000 0.937 19 N CB 1.465 39.874 38.487 -0.129 0.000 1.163 19 N HN 0.362 nan 8.380 nan 0.000 0.509 20 V N 3.143 122.955 119.914 -0.169 0.000 2.324 20 V HA -0.268 3.853 4.120 0.002 0.000 0.250 20 V C 1.408 177.470 176.094 -0.053 0.000 1.060 20 V CA 1.855 64.098 62.300 -0.096 0.000 1.042 20 V CB -0.376 31.464 31.823 0.029 0.000 0.650 20 V HN 0.602 nan 8.190 nan 0.000 0.450 21 D N -0.266 120.107 120.400 -0.044 0.000 2.087 21 D HA -0.180 4.461 4.640 0.002 0.000 0.192 21 D C 2.259 178.530 176.300 -0.049 0.000 0.993 21 D CA 1.585 55.567 54.000 -0.030 0.000 0.828 21 D CB -0.243 40.543 40.800 -0.023 0.000 0.968 21 D HN 0.534 nan 8.370 nan 0.000 0.448 22 E N 0.016 120.170 120.200 -0.076 0.000 2.047 22 E HA -0.094 4.257 4.350 0.002 0.000 0.191 22 E C 2.306 178.843 176.600 -0.106 0.000 0.987 22 E CA 0.568 56.917 56.400 -0.085 0.000 0.799 22 E CB 0.077 29.717 29.700 -0.100 0.000 0.752 22 E HN 0.060 nan 8.360 nan 0.000 0.449 23 V N 0.779 120.598 119.914 -0.158 0.000 2.427 23 V HA -0.172 3.950 4.120 0.002 0.000 0.248 23 V C 2.315 178.351 176.094 -0.097 0.000 1.051 23 V CA 1.880 64.079 62.300 -0.169 0.000 1.048 23 V CB -0.838 30.827 31.823 -0.264 0.000 0.666 23 V HN 0.385 nan 8.190 nan 0.000 0.456 24 G N 0.233 108.993 108.800 -0.066 0.000 2.421 24 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 24 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 24 G C 1.645 176.526 174.900 -0.032 0.000 1.171 24 G CA 0.955 46.037 45.100 -0.030 0.000 0.775 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 G N 0.062 108.842 108.800 -0.032 0.000 2.422 25 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 25 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 25 G C 1.642 176.522 174.900 -0.033 0.000 1.146 25 G CA 1.069 46.154 45.100 -0.025 0.000 0.769 25 G HN 0.391 nan 8.290 nan 0.000 0.547 26 E N 0.609 120.784 120.200 -0.043 0.000 2.047 26 E HA -0.056 4.295 4.350 0.002 0.000 0.191 26 E C 2.984 179.557 176.600 -0.045 0.000 0.987 26 E CA 0.964 57.339 56.400 -0.042 0.000 0.799 26 E CB -0.257 29.419 29.700 -0.040 0.000 0.752 26 E HN 0.309 nan 8.360 nan 0.000 0.449 27 A N 1.255 124.046 122.820 -0.050 0.000 1.858 27 A HA -0.191 4.130 4.320 0.002 0.000 0.216 27 A C 2.237 179.803 177.584 -0.030 0.000 1.190 27 A CA 1.403 53.413 52.037 -0.046 0.000 0.617 27 A CB -0.744 18.220 19.000 -0.060 0.000 0.827 27 A HN 0.274 nan 8.150 nan 0.000 0.443 28 L N 0.064 121.270 121.223 -0.028 0.000 2.046 28 L HA -0.014 4.328 4.340 0.002 0.000 0.208 28 L C 2.426 179.269 176.870 -0.046 0.000 1.077 28 L CA 2.280 57.105 54.840 -0.025 0.000 0.747 28 L CB -1.025 41.023 42.059 -0.019 0.000 0.896 28 L HN 0.322 nan 8.230 nan 0.000 0.432 29 G N -0.858 107.915 108.800 -0.045 0.000 2.421 29 G HA2 -0.265 3.696 3.960 0.002 0.000 0.216 29 G HA3 -0.265 3.696 3.960 0.002 0.000 0.216 29 G C 1.758 176.622 174.900 -0.060 0.000 1.171 29 G CA 0.769 45.839 45.100 -0.050 0.000 0.775 29 G HN 0.381 nan 8.290 nan 0.000 0.543 30 R N -0.568 119.895 120.500 -0.061 0.000 2.115 30 R HA 0.035 4.376 4.340 0.002 0.000 0.230 30 R C 2.489 178.740 176.300 -0.081 0.000 1.111 30 R CA 0.931 56.981 56.100 -0.084 0.000 0.976 30 R CB -0.453 29.797 30.300 -0.085 0.000 0.870 30 R HN 0.382 nan 8.270 nan 0.000 0.445 31 L N 0.783 121.991 121.223 -0.026 0.000 2.012 31 L HA -0.168 4.173 4.340 0.002 0.000 0.210 31 L C 1.781 178.635 176.870 -0.026 0.000 1.073 31 L CA 1.693 56.556 54.840 0.038 0.000 0.748 31 L CB -0.310 41.790 42.059 0.068 0.000 0.891 31 L HN 0.058 nan 8.230 nan 0.000 0.431 32 L N -1.380 119.816 121.223 -0.046 0.000 2.275 32 L HA -0.092 4.249 4.340 0.002 0.000 0.215 32 L C 2.278 179.092 176.870 -0.093 0.000 1.119 32 L CA 1.073 55.880 54.840 -0.055 0.000 0.790 32 L CB -0.759 41.269 42.059 -0.052 0.000 0.919 32 L HN 0.125 nan 8.230 nan 0.000 0.443 33 V N -2.076 117.767 119.914 -0.119 0.000 2.426 33 V HA -0.108 4.013 4.120 0.002 0.000 0.242 33 V C 2.245 178.205 176.094 -0.224 0.000 1.036 33 V CA 0.955 63.173 62.300 -0.135 0.000 1.044 33 V CB 0.061 31.813 31.823 -0.118 0.000 0.688 33 V HN 0.155 nan 8.190 nan 0.000 0.462 34 V N -1.342 118.368 119.914 -0.340 0.000 2.453 34 V HA -0.104 4.018 4.120 0.002 0.000 0.247 34 V C 0.698 176.254 176.094 -0.897 0.000 1.048 34 V CA 1.331 63.258 62.300 -0.622 0.000 1.049 34 V CB -0.516 30.849 31.823 -0.763 0.000 0.672 34 V HN 0.600 nan 8.190 nan 0.000 0.457 35 Y N 0.234 120.280 120.300 -0.424 0.000 2.748 35 Y HA 0.393 4.954 4.550 0.019 0.000 0.359 35 Y C -1.724 173.650 175.900 -0.877 0.000 1.030 35 Y CA -3.099 54.391 58.100 -1.016 0.000 1.169 35 Y CB 0.504 38.340 38.460 -1.040 0.000 1.127 35 Y HN 0.136 nan 8.280 nan 0.000 0.644 36 P HA -0.181 nan 4.420 nan 0.000 0.221 36 P C 1.190 178.488 177.300 -0.003 0.000 1.145 36 P CA 1.475 64.508 63.100 -0.111 0.000 0.795 36 P CB -0.043 31.661 31.700 0.006 0.000 0.775 37 W N 1.143 122.496 121.300 0.088 0.000 2.421 37 W HA -0.117 4.536 4.660 -0.011 0.000 0.270 37 W C 1.670 178.215 176.519 0.042 0.000 1.233 37 W CA 1.583 58.951 57.345 0.040 0.000 1.226 37 W CB -2.566 26.913 29.460 0.032 0.000 1.121 37 W HN -0.045 nan 8.180 nan 0.000 0.579 38 T N -1.444 113.050 114.554 -0.101 0.000 2.977 38 T HA -0.199 4.152 4.350 0.002 0.000 0.271 38 T C 1.509 176.350 174.700 0.236 0.000 1.105 38 T CA 1.521 63.695 62.100 0.123 0.000 1.116 38 T CB -0.600 68.320 68.868 0.086 0.000 0.878 38 T HN 0.482 nan 8.240 nan 0.000 0.509 39 Q N 1.026 120.907 119.800 0.135 0.000 2.439 39 Q HA -0.085 4.256 4.340 0.002 0.000 0.211 39 Q C 2.507 178.528 176.000 0.035 0.000 0.978 39 Q CA 0.984 56.895 55.803 0.179 0.000 0.897 39 Q CB -0.325 28.469 28.738 0.094 0.000 0.956 39 Q HN 0.769 nan 8.270 nan 0.000 0.483 40 R N -0.084 120.317 120.500 -0.164 0.000 2.200 40 R HA -0.143 4.198 4.340 0.002 0.000 0.234 40 R C 0.814 176.755 176.300 -0.598 0.000 1.127 40 R CA 1.361 57.223 56.100 -0.398 0.000 0.989 40 R CB -0.328 29.639 30.300 -0.554 0.000 0.869 40 R HN 0.182 nan 8.270 nan 0.000 0.459 41 F N -0.373 119.376 119.950 -0.336 0.000 2.765 41 F HA 0.256 4.780 4.527 -0.004 0.000 0.302 41 F C 0.270 175.435 175.800 -1.058 0.000 1.111 41 F CA -0.088 57.475 58.000 -0.727 0.000 1.359 41 F CB 0.366 38.749 39.000 -1.029 0.000 1.097 41 F HN -0.107 nan 8.300 nan 0.000 0.577 42 F N -0.767 119.067 119.950 -0.192 0.000 2.810 42 F HA 0.280 4.807 4.527 -0.001 0.000 0.353 42 F C 1.407 177.075 175.800 -0.221 0.000 1.227 42 F CA -0.707 57.002 58.000 -0.484 0.000 1.210 42 F CB -0.212 38.346 39.000 -0.735 0.000 1.039 42 F HN -0.204 nan 8.300 nan 0.000 0.509 43 E N 0.336 120.529 120.200 -0.012 0.000 2.160 43 E HA -0.176 4.175 4.350 0.002 0.000 0.195 43 E C 2.081 178.751 176.600 0.115 0.000 0.991 43 E CA 1.620 58.046 56.400 0.043 0.000 0.810 43 E CB -0.166 29.537 29.700 0.004 0.000 0.742 43 E HN 0.404 nan 8.360 nan 0.000 0.466 44 S N -0.525 115.274 115.700 0.163 0.000 2.631 44 S HA 0.044 4.515 4.470 0.002 0.000 0.217 44 S C 1.246 176.081 174.600 0.391 0.000 0.958 44 S CA -0.242 58.097 58.200 0.232 0.000 0.920 44 S CB -0.243 63.083 63.200 0.210 0.000 0.776 44 S HN -0.014 nan 8.310 nan 0.000 0.517 45 F N 2.624 122.634 119.950 0.101 0.000 2.789 45 F HA 0.433 4.963 4.527 0.004 0.000 0.300 45 F C 1.815 177.643 175.800 0.047 0.000 1.132 45 F CA -0.298 57.749 58.000 0.079 0.000 1.404 45 F CB -0.303 38.753 39.000 0.094 0.000 1.114 45 F HN 0.519 nan 8.300 nan 0.000 0.584 46 G N -0.070 108.864 108.800 0.223 0.000 2.418 46 G HA2 -0.202 3.759 3.960 0.002 0.000 0.206 46 G HA3 -0.202 3.759 3.960 0.002 0.000 0.206 46 G C -1.094 173.870 174.900 0.106 0.000 1.202 46 G CA -0.592 44.581 45.100 0.121 0.000 1.061 46 G HN 0.057 nan 8.290 nan 0.000 0.563 47 D N 0.878 121.320 120.400 0.071 0.000 2.343 47 D HA 0.518 5.159 4.640 0.002 0.000 0.255 47 D C 1.275 177.610 176.300 0.058 0.000 1.187 47 D CA 0.110 54.142 54.000 0.054 0.000 0.875 47 D CB 0.438 41.258 40.800 0.033 0.000 1.136 47 D HN 0.444 nan 8.370 nan 0.000 0.469 48 L N 2.710 123.967 121.223 0.056 0.000 3.184 48 L HA 0.063 4.405 4.340 0.002 0.000 0.283 48 L C 1.938 178.825 176.870 0.027 0.000 1.218 48 L CA -0.115 54.753 54.840 0.047 0.000 1.028 48 L CB 0.199 42.297 42.059 0.065 0.000 1.400 48 L HN 0.344 nan 8.230 nan 0.000 0.591 49 S N -0.711 115.003 115.700 0.024 0.000 2.382 49 S HA -0.072 4.399 4.470 0.002 0.000 0.228 49 S C 1.100 175.704 174.600 0.007 0.000 1.027 49 S CA 1.144 59.354 58.200 0.016 0.000 0.991 49 S CB -0.511 62.698 63.200 0.016 0.000 0.823 49 S HN 0.498 nan 8.310 nan 0.000 0.469 50 T N -3.143 111.412 114.554 0.002 0.000 2.901 50 T HA 0.598 4.949 4.350 0.002 0.000 0.293 50 T C -2.718 171.973 174.700 -0.014 0.000 1.084 50 T CA -1.936 60.160 62.100 -0.007 0.000 1.008 50 T CB 1.547 70.411 68.868 -0.006 0.000 1.170 50 T HN -0.196 nan 8.240 nan 0.000 0.509 51 P HA -0.092 nan 4.420 nan 0.000 0.216 51 P C 1.102 178.386 177.300 -0.027 0.000 1.153 51 P CA 1.161 64.240 63.100 -0.034 0.000 0.858 51 P CB 0.011 31.685 31.700 -0.042 0.000 0.789 52 D N -0.766 119.621 120.400 -0.021 0.000 2.117 52 D HA -0.120 4.521 4.640 0.002 0.000 0.197 52 D C 1.964 178.257 176.300 -0.012 0.000 0.987 52 D CA 1.523 55.513 54.000 -0.017 0.000 0.829 52 D CB -0.379 40.412 40.800 -0.014 0.000 0.961 52 D HN 0.077 nan 8.370 nan 0.000 0.460 53 A N 1.089 123.905 122.820 -0.007 0.000 1.858 53 A HA -0.150 4.171 4.320 0.002 0.000 0.216 53 A C 2.612 180.198 177.584 0.003 0.000 1.190 53 A CA 1.324 53.361 52.037 0.001 0.000 0.617 53 A CB -0.911 18.094 19.000 0.008 0.000 0.827 53 A HN 0.114 nan 8.150 nan 0.000 0.443 54 V N 0.177 120.091 119.914 -0.001 0.000 2.255 54 V HA -0.327 3.794 4.120 0.002 0.000 0.247 54 V C 2.724 178.813 176.094 -0.008 0.000 1.051 54 V CA 2.213 64.513 62.300 -0.001 0.000 1.018 54 V CB -0.727 31.087 31.823 -0.015 0.000 0.641 54 V HN 0.523 nan 8.190 nan 0.000 0.445 55 M N 0.448 120.037 119.600 -0.018 0.000 2.159 55 M HA -0.042 4.439 4.480 0.002 0.000 0.263 55 M C 2.110 178.399 176.300 -0.018 0.000 1.063 55 M CA 1.973 57.260 55.300 -0.022 0.000 1.110 55 M CB -1.673 30.910 32.600 -0.027 0.000 1.374 55 M HN 0.449 nan 8.290 nan 0.000 0.411 56 G N 0.126 108.917 108.800 -0.014 0.000 3.042 56 G HA2 -0.074 3.887 3.960 0.002 0.000 0.212 56 G HA3 -0.074 3.887 3.960 0.002 0.000 0.212 56 G C 0.555 175.446 174.900 -0.015 0.000 1.166 56 G CA -0.254 44.837 45.100 -0.015 0.000 0.767 56 G HN 0.383 nan 8.290 nan 0.000 0.546 57 N N 1.480 120.174 118.700 -0.011 0.000 2.452 57 N HA 0.096 4.837 4.740 0.002 0.000 0.266 57 N C -1.067 174.419 175.510 -0.041 0.000 1.175 57 N CA -1.637 51.404 53.050 -0.015 0.000 0.945 57 N CB 2.175 40.671 38.487 0.014 0.000 1.063 57 N HN -0.025 nan 8.380 nan 0.000 0.472 58 P HA -0.105 nan 4.420 nan 0.000 0.218 58 P C 0.585 177.807 177.300 -0.130 0.000 1.149 58 P CA 1.313 64.369 63.100 -0.073 0.000 0.817 58 P CB 0.500 32.161 31.700 -0.065 0.000 0.785 59 K N -0.362 119.904 120.400 -0.222 0.000 2.155 59 K HA -0.017 4.304 4.320 0.002 0.000 0.203 59 K C 2.137 178.472 176.600 -0.442 0.000 1.052 59 K CA 0.752 56.738 56.287 -0.502 0.000 0.948 59 K CB -0.527 31.443 32.500 -0.883 0.000 0.728 59 K HN -0.033 nan 8.250 nan 0.000 0.448 60 V N 2.067 121.898 119.914 -0.139 0.000 2.307 60 V HA -0.254 3.867 4.120 0.002 0.000 0.245 60 V C 2.030 178.148 176.094 0.040 0.000 1.045 60 V CA 1.689 64.033 62.300 0.073 0.000 1.024 60 V CB -0.329 31.532 31.823 0.063 0.000 0.651 60 V HN 0.284 nan 8.190 nan 0.000 0.449 61 K N 0.314 120.707 120.400 -0.012 0.000 2.057 61 K HA -0.142 4.180 4.320 0.002 0.000 0.207 61 K C 2.319 178.921 176.600 0.005 0.000 1.049 61 K CA 1.523 57.804 56.287 -0.009 0.000 0.931 61 K CB -0.456 32.031 32.500 -0.023 0.000 0.714 61 K HN 0.469 nan 8.250 nan 0.000 0.440 62 A N 1.224 124.037 122.820 -0.012 0.000 1.877 62 A HA -0.230 4.091 4.320 0.002 0.000 0.216 62 A C 2.018 179.660 177.584 0.097 0.000 1.186 62 A CA 1.849 53.895 52.037 0.016 0.000 0.620 62 A CB -0.756 18.228 19.000 -0.028 0.000 0.822 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 H N -0.379 118.713 119.070 0.036 0.000 2.326 63 H HA 0.007 4.564 4.556 0.001 0.000 0.301 63 H C 2.243 177.650 175.328 0.131 0.000 1.081 63 H CA 1.649 57.792 56.048 0.159 0.000 1.334 63 H CB -0.719 29.259 29.762 0.360 0.000 1.385 63 H HN 0.342 nan 8.280 nan 0.000 0.504 64 G N 0.619 109.449 108.800 0.051 0.000 2.513 64 G HA2 -0.381 3.580 3.960 0.002 0.000 0.219 64 G HA3 -0.381 3.580 3.960 0.002 0.000 0.219 64 G C 1.740 176.628 174.900 -0.019 0.000 1.160 64 G CA 1.066 46.156 45.100 -0.017 0.000 0.767 64 G HN 0.461 nan 8.290 nan 0.000 0.571 65 K N 0.359 120.762 120.400 0.006 0.000 2.097 65 K HA -0.070 4.251 4.320 0.002 0.000 0.206 65 K C 2.493 179.118 176.600 0.042 0.000 1.049 65 K CA 1.405 57.707 56.287 0.025 0.000 0.933 65 K CB -0.163 32.353 32.500 0.026 0.000 0.717 65 K HN 0.231 nan 8.250 nan 0.000 0.442 66 K N 0.128 120.540 120.400 0.020 0.000 2.002 66 K HA -0.104 4.218 4.320 0.002 0.000 0.209 66 K C 1.984 178.605 176.600 0.034 0.000 1.048 66 K CA 1.496 57.805 56.287 0.037 0.000 0.930 66 K CB -0.073 32.455 32.500 0.047 0.000 0.714 66 K HN -0.050 nan 8.250 nan 0.000 0.438 67 V N 1.402 121.274 119.914 -0.070 0.000 2.287 67 V HA -0.260 3.861 4.120 0.002 0.000 0.248 67 V C 2.209 178.383 176.094 0.134 0.000 1.053 67 V CA 1.586 63.890 62.300 0.005 0.000 1.027 67 V CB -0.371 31.396 31.823 -0.093 0.000 0.646 67 V HN 0.367 nan 8.190 nan 0.000 0.447 68 L N 0.185 121.486 121.223 0.131 0.000 2.141 68 L HA -0.070 4.271 4.340 0.002 0.000 0.209 68 L C 2.526 179.618 176.870 0.371 0.000 1.094 68 L CA 1.829 56.828 54.840 0.265 0.000 0.763 68 L CB -1.238 40.940 42.059 0.198 0.000 0.908 68 L HN 0.510 nan 8.230 nan 0.000 0.437 69 G N -0.567 108.378 108.800 0.242 0.000 2.418 69 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 69 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 69 G C 1.720 176.765 174.900 0.241 0.000 1.158 69 G CA 0.791 46.031 45.100 0.234 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.545 70 A N 0.292 123.255 122.820 0.237 0.000 1.930 70 A HA 0.123 4.444 4.320 0.002 0.000 0.217 70 A C 2.133 179.924 177.584 0.345 0.000 1.175 70 A CA 1.402 53.589 52.037 0.250 0.000 0.627 70 A CB -0.516 18.641 19.000 0.261 0.000 0.815 70 A HN 0.387 nan 8.150 nan 0.000 0.443 71 F N 1.467 121.548 119.950 0.218 0.000 2.095 71 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 71 F C 2.568 178.424 175.800 0.093 0.000 1.104 71 F CA 2.054 60.155 58.000 0.168 0.000 1.232 71 F CB -0.339 38.713 39.000 0.087 0.000 0.987 71 F HN 0.209 nan 8.300 nan 0.000 0.475 72 S N 0.390 116.263 115.700 0.289 0.000 2.374 72 S HA -0.250 4.221 4.470 0.002 0.000 0.227 72 S C 1.519 176.113 174.600 -0.010 0.000 1.037 72 S CA 1.613 59.917 58.200 0.172 0.000 1.024 72 S CB -0.613 62.886 63.200 0.498 0.000 0.861 72 S HN 0.483 nan 8.310 nan 0.000 0.456 73 D N 1.154 121.585 120.400 0.051 0.000 2.149 73 D HA -0.059 4.582 4.640 0.002 0.000 0.198 73 D C 2.115 178.391 176.300 -0.041 0.000 0.990 73 D CA 1.286 55.293 54.000 0.012 0.000 0.839 73 D CB -0.910 39.887 40.800 -0.005 0.000 0.948 73 D HN 0.488 nan 8.370 nan 0.000 0.460 74 G N 0.368 109.099 108.800 -0.115 0.000 2.443 74 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 74 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 74 G C 1.483 176.255 174.900 -0.215 0.000 1.131 74 G CA 0.103 45.127 45.100 -0.126 0.000 0.775 74 G HN 0.155 nan 8.290 nan 0.000 0.547 75 L N 1.213 122.212 121.223 -0.374 0.000 2.191 75 L HA 0.096 4.437 4.340 0.002 0.000 0.212 75 L C 3.032 179.719 176.870 -0.304 0.000 1.103 75 L CA 1.354 55.937 54.840 -0.428 0.000 0.769 75 L CB -0.876 40.804 42.059 -0.633 0.000 0.908 75 L HN 0.298 nan 8.230 nan 0.000 0.438 76 A N -2.095 120.551 122.820 -0.291 0.000 2.167 76 A HA -0.083 4.238 4.320 0.002 0.000 0.214 76 A C 0.540 177.648 177.584 -0.795 0.000 1.151 76 A CA 0.662 52.420 52.037 -0.465 0.000 0.735 76 A CB -0.719 18.018 19.000 -0.437 0.000 0.802 76 A HN 0.599 nan 8.150 nan 0.000 0.467 77 H N -1.721 117.249 119.070 -0.166 0.000 2.779 77 H HA 0.296 4.853 4.556 0.001 0.000 0.230 77 H C 0.568 175.814 175.328 -0.136 0.000 1.365 77 H CA -0.604 55.355 56.048 -0.148 0.000 1.086 77 H CB 0.351 30.009 29.762 -0.174 0.000 2.038 77 H HN 0.154 nan 8.280 nan 0.000 0.558 78 L N 0.580 121.742 121.223 -0.101 0.000 2.187 78 L HA -0.150 4.191 4.340 0.002 0.000 0.213 78 L C 1.362 178.197 176.870 -0.058 0.000 1.100 78 L CA 1.618 56.397 54.840 -0.101 0.000 0.765 78 L CB -0.146 41.823 42.059 -0.150 0.000 0.904 78 L HN 0.493 nan 8.230 nan 0.000 0.437 79 D N -1.370 119.005 120.400 -0.042 0.000 2.323 79 D HA -0.045 4.596 4.640 0.002 0.000 0.209 79 D C 0.554 176.844 176.300 -0.016 0.000 0.973 79 D CA 0.546 54.531 54.000 -0.024 0.000 0.874 79 D CB 0.131 40.918 40.800 -0.022 0.000 0.930 79 D HN 0.221 nan 8.370 nan 0.000 0.521 80 N N 0.126 118.821 118.700 -0.008 0.000 2.673 80 N HA 0.134 4.875 4.740 0.002 0.000 0.265 80 N C 0.822 176.314 175.510 -0.029 0.000 1.709 80 N CA -0.059 52.976 53.050 -0.024 0.000 0.792 80 N CB 0.182 38.650 38.487 -0.032 0.000 1.286 80 N HN -0.123 nan 8.380 nan 0.000 0.506 81 L N 0.173 121.395 121.223 -0.001 0.000 2.017 81 L HA -0.115 4.226 4.340 0.002 0.000 0.208 81 L C 2.039 178.971 176.870 0.104 0.000 1.073 81 L CA 1.139 56.031 54.840 0.086 0.000 0.745 81 L CB -0.129 41.977 42.059 0.078 0.000 0.894 81 L HN 0.315 nan 8.230 nan 0.000 0.432 82 K N 0.109 120.505 120.400 -0.005 0.000 2.020 82 K HA -0.159 4.162 4.320 0.002 0.000 0.212 82 K C 2.033 178.623 176.600 -0.016 0.000 1.050 82 K CA 1.665 57.922 56.287 -0.050 0.000 0.929 82 K CB -0.668 31.696 32.500 -0.227 0.000 0.714 82 K HN 0.366 nan 8.250 nan 0.000 0.443 83 G N -0.617 108.149 108.800 -0.056 0.000 2.418 83 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 83 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 83 G C 1.445 176.265 174.900 -0.133 0.000 1.158 83 G CA 1.400 46.457 45.100 -0.073 0.000 0.771 83 G HN 0.287 nan 8.290 nan 0.000 0.545 84 T N 0.954 115.378 114.554 -0.217 0.000 2.720 84 T HA -0.092 4.259 4.350 0.002 0.000 0.268 84 T C 1.655 176.052 174.700 -0.506 0.000 1.037 84 T CA 0.998 62.828 62.100 -0.451 0.000 1.144 84 T CB -0.285 68.205 68.868 -0.631 0.000 0.864 84 T HN 0.242 nan 8.240 nan 0.000 0.444 85 F N 0.717 120.616 119.950 -0.085 0.000 2.693 85 F HA 0.520 5.052 4.527 0.008 0.000 0.303 85 F C 2.040 177.829 175.800 -0.019 0.000 1.097 85 F CA -0.688 57.273 58.000 -0.064 0.000 1.330 85 F CB -0.545 38.395 39.000 -0.099 0.000 1.067 85 F HN 0.088 nan 8.300 nan 0.000 0.565 86 A N 0.008 122.886 122.820 0.097 0.000 1.908 86 A HA -0.197 4.124 4.320 0.002 0.000 0.218 86 A C 2.318 179.957 177.584 0.092 0.000 1.181 86 A CA 2.530 54.631 52.037 0.107 0.000 0.627 86 A CB -1.107 17.932 19.000 0.065 0.000 0.818 86 A HN 0.317 nan 8.150 nan 0.000 0.445 87 T N 0.458 115.047 114.554 0.059 0.000 2.708 87 T HA -0.069 4.282 4.350 0.002 0.000 0.266 87 T C 1.811 176.574 174.700 0.105 0.000 1.037 87 T CA 1.438 63.571 62.100 0.054 0.000 1.146 87 T CB -0.384 68.497 68.868 0.022 0.000 0.865 87 T HN 0.358 nan 8.240 nan 0.000 0.435 88 L N 0.991 122.309 121.223 0.160 0.000 2.131 88 L HA -0.087 4.254 4.340 0.002 0.000 0.210 88 L C 2.886 179.952 176.870 0.326 0.000 1.092 88 L CA 0.900 55.903 54.840 0.271 0.000 0.759 88 L CB -0.601 41.648 42.059 0.317 0.000 0.903 88 L HN 0.308 nan 8.230 nan 0.000 0.435 89 S N 0.074 115.905 115.700 0.219 0.000 2.356 89 S HA -0.227 4.244 4.470 0.002 0.000 0.223 89 S C 1.833 176.533 174.600 0.166 0.000 1.032 89 S CA 1.593 59.930 58.200 0.229 0.000 1.005 89 S CB -0.082 63.255 63.200 0.227 0.000 0.867 89 S HN 0.446 nan 8.310 nan 0.000 0.449 90 E N 0.224 120.478 120.200 0.090 0.000 2.110 90 E HA -0.145 4.206 4.350 0.002 0.000 0.193 90 E C 2.088 178.679 176.600 -0.015 0.000 0.988 90 E CA 1.261 57.661 56.400 -0.000 0.000 0.804 90 E CB -0.292 29.407 29.700 -0.003 0.000 0.745 90 E HN 0.444 nan 8.360 nan 0.000 0.458 91 L N 0.605 121.853 121.223 0.040 0.000 2.012 91 L HA -0.202 4.139 4.340 0.002 0.000 0.210 91 L C 1.943 178.759 176.870 -0.090 0.000 1.073 91 L CA 2.047 56.872 54.840 -0.025 0.000 0.748 91 L CB -0.458 41.600 42.059 -0.003 0.000 0.891 91 L HN 0.087 nan 8.230 nan 0.000 0.431 92 H N -2.047 117.030 119.070 0.012 0.000 2.421 92 H HA -0.154 4.404 4.556 0.003 0.000 0.298 92 H C 2.342 177.619 175.328 -0.085 0.000 1.087 92 H CA 1.682 57.777 56.048 0.077 0.000 1.330 92 H CB -0.466 29.525 29.762 0.381 0.000 1.388 92 H HN 0.573 nan 8.280 nan 0.000 0.526 93 C N 0.323 119.449 119.300 -0.289 0.000 2.587 93 C HA -0.087 4.374 4.460 0.002 0.000 0.282 93 C C 2.256 177.062 174.990 -0.306 0.000 1.277 93 C CA 1.013 59.629 59.018 -0.670 0.000 1.702 93 C CB -0.452 26.612 27.740 -1.127 0.000 2.113 93 C HN 0.543 nan 8.230 nan 0.000 0.490 94 D N 0.433 120.709 120.400 -0.207 0.000 2.123 94 D HA -0.055 4.586 4.640 0.002 0.000 0.200 94 D C 2.236 178.369 176.300 -0.278 0.000 0.976 94 D CA 1.151 55.079 54.000 -0.121 0.000 0.831 94 D CB -0.312 40.486 40.800 -0.003 0.000 0.974 94 D HN 0.505 nan 8.370 nan 0.000 0.469 95 K N 0.034 120.244 120.400 -0.318 0.000 2.214 95 K HA 0.210 4.531 4.320 0.002 0.000 0.201 95 K C 2.249 178.537 176.600 -0.521 0.000 1.049 95 K CA 0.141 56.226 56.287 -0.338 0.000 0.978 95 K CB 0.049 32.447 32.500 -0.169 0.000 0.842 95 K HN 0.184 nan 8.250 nan 0.000 0.474 96 L N 0.236 121.195 121.223 -0.441 0.000 2.375 96 L HA 0.090 4.431 4.340 0.002 0.000 0.215 96 L C -0.187 176.563 176.870 -0.199 0.000 1.108 96 L CA 0.137 54.801 54.840 -0.294 0.000 0.830 96 L CB -0.520 41.384 42.059 -0.258 0.000 0.959 96 L HN 0.306 nan 8.230 nan 0.000 0.457 97 H N -0.799 118.294 119.070 0.038 0.000 2.770 97 H HA -0.102 4.454 4.556 0.000 0.000 0.309 97 H C -0.304 175.126 175.328 0.169 0.000 1.206 97 H CA 0.149 56.258 56.048 0.100 0.000 1.147 97 H CB -2.161 27.664 29.762 0.106 0.000 1.422 97 H HN 0.068 nan 8.280 nan 0.000 0.420 98 V N 1.499 121.482 119.914 0.115 0.000 2.385 98 V HA 0.036 4.157 4.120 0.002 0.000 0.269 98 V C 1.042 177.118 176.094 -0.030 0.000 1.043 98 V CA -0.553 61.637 62.300 -0.183 0.000 0.906 98 V CB 1.701 33.283 31.823 -0.401 0.000 0.995 98 V HN 0.288 nan 8.190 nan 0.000 0.467 99 D N 8.160 128.558 120.400 -0.003 0.000 2.487 99 D HA 0.059 4.701 4.640 0.002 0.000 0.243 99 D C -1.437 174.587 176.300 -0.459 0.000 1.154 99 D CA -1.629 52.318 54.000 -0.089 0.000 0.876 99 D CB 1.741 42.568 40.800 0.043 0.000 1.161 99 D HN 0.244 nan 8.370 nan 0.000 0.478 100 P HA -0.119 nan 4.420 nan 0.000 0.228 100 P C 0.939 177.901 177.300 -0.563 0.000 1.151 100 P CA 0.627 63.191 63.100 -0.893 0.000 0.770 100 P CB 0.283 31.617 31.700 -0.610 0.000 0.786 101 E N 0.996 121.003 120.200 -0.321 0.000 2.160 101 E HA -0.213 4.139 4.350 0.002 0.000 0.195 101 E C 1.519 178.013 176.600 -0.177 0.000 0.991 101 E CA 1.560 57.859 56.400 -0.168 0.000 0.810 101 E CB -1.119 28.536 29.700 -0.075 0.000 0.742 101 E HN 0.247 nan 8.360 nan 0.000 0.466 102 N N -0.946 117.582 118.700 -0.285 0.000 2.223 102 N HA -0.128 4.613 4.740 0.002 0.000 0.185 102 N C 1.093 176.517 175.510 -0.143 0.000 1.016 102 N CA 1.278 54.202 53.050 -0.210 0.000 0.863 102 N CB -0.206 38.124 38.487 -0.263 0.000 0.983 102 N HN 0.162 nan 8.380 nan 0.000 0.429 103 F N 0.955 120.858 119.950 -0.078 0.000 2.186 103 F HA -0.004 4.524 4.527 0.002 0.000 0.299 103 F C 2.186 177.945 175.800 -0.068 0.000 1.090 103 F CA 0.770 58.715 58.000 -0.093 0.000 1.307 103 F CB -0.596 38.320 39.000 -0.139 0.000 1.019 103 F HN -0.065 nan 8.300 nan 0.000 0.489 104 R N 0.171 120.724 120.500 0.088 0.000 2.066 104 R HA -0.075 4.266 4.340 0.002 0.000 0.232 104 R C 2.270 178.568 176.300 -0.003 0.000 1.131 104 R CA 1.107 57.229 56.100 0.036 0.000 0.955 104 R CB -0.686 29.615 30.300 0.002 0.000 0.851 104 R HN 0.265 nan 8.270 nan 0.000 0.432 105 L N 0.263 121.447 121.223 -0.064 0.000 2.017 105 L HA -0.192 4.150 4.340 0.002 0.000 0.208 105 L C 2.336 179.193 176.870 -0.021 0.000 1.073 105 L CA 0.814 55.567 54.840 -0.147 0.000 0.745 105 L CB -0.497 41.370 42.059 -0.320 0.000 0.894 105 L HN 0.203 nan 8.230 nan 0.000 0.432 106 L N 0.390 121.626 121.223 0.022 0.000 2.046 106 L HA -0.095 4.246 4.340 0.002 0.000 0.208 106 L C 2.366 179.246 176.870 0.017 0.000 1.077 106 L CA 2.120 56.985 54.840 0.041 0.000 0.747 106 L CB -1.117 40.983 42.059 0.069 0.000 0.896 106 L HN 0.149 nan 8.230 nan 0.000 0.432 107 G N -0.661 108.158 108.800 0.032 0.000 2.476 107 G HA2 -0.346 3.615 3.960 0.002 0.000 0.218 107 G HA3 -0.346 3.615 3.960 0.002 0.000 0.218 107 G C 1.464 176.399 174.900 0.058 0.000 1.164 107 G CA 0.970 46.094 45.100 0.041 0.000 0.768 107 G HN 0.463 nan 8.290 nan 0.000 0.560 108 N N 0.190 118.928 118.700 0.063 0.000 2.142 108 N HA -0.075 4.667 4.740 0.002 0.000 0.186 108 N C 2.350 177.909 175.510 0.083 0.000 1.023 108 N CA 1.009 54.110 53.050 0.085 0.000 0.852 108 N CB -0.531 38.007 38.487 0.086 0.000 0.998 108 N HN 0.191 nan 8.380 nan 0.000 0.424 109 V N 1.417 121.381 119.914 0.084 0.000 2.343 109 V HA -0.167 3.954 4.120 0.002 0.000 0.247 109 V C 2.347 178.441 176.094 0.000 0.000 1.051 109 V CA 0.963 63.299 62.300 0.060 0.000 1.036 109 V CB -0.517 31.354 31.823 0.081 0.000 0.654 109 V HN 0.204 nan 8.190 nan 0.000 0.451 110 L N 0.026 121.237 121.223 -0.018 0.000 2.042 110 L HA -0.129 4.212 4.340 0.002 0.000 0.210 110 L C 2.347 179.177 176.870 -0.067 0.000 1.076 110 L CA 1.879 56.681 54.840 -0.064 0.000 0.749 110 L CB -0.550 41.435 42.059 -0.124 0.000 0.893 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.171 118.743 119.914 -0.001 0.000 2.343 111 V HA -0.360 3.761 4.120 0.002 0.000 0.247 111 V C 2.658 178.685 176.094 -0.111 0.000 1.051 111 V CA 1.899 64.208 62.300 0.014 0.000 1.036 111 V CB -0.820 31.121 31.823 0.197 0.000 0.654 111 V HN 0.655 nan 8.190 nan 0.000 0.451 112 C N -0.697 118.582 119.300 -0.035 0.000 2.413 112 C HA -0.133 4.328 4.460 0.002 0.000 0.276 112 C C 2.758 177.694 174.990 -0.091 0.000 1.248 112 C CA 1.032 60.023 59.018 -0.044 0.000 1.742 112 C CB -0.881 26.847 27.740 -0.020 0.000 2.017 112 C HN 0.449 nan 8.230 nan 0.000 0.481 113 V N 0.801 120.656 119.914 -0.097 0.000 2.358 113 V HA -0.203 3.918 4.120 0.002 0.000 0.246 113 V C 2.305 178.325 176.094 -0.123 0.000 1.047 113 V CA 1.833 64.091 62.300 -0.070 0.000 1.035 113 V CB -0.560 31.219 31.823 -0.074 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.023 121.077 121.223 -0.282 0.000 2.046 114 L HA -0.141 4.200 4.340 0.002 0.000 0.208 114 L C 2.740 179.309 176.870 -0.501 0.000 1.077 114 L CA 1.602 56.215 54.840 -0.378 0.000 0.747 114 L CB -0.857 40.785 42.059 -0.694 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -1.044 121.326 122.820 -0.750 0.000 1.902 115 A HA -0.273 4.048 4.320 0.002 0.000 0.217 115 A C 2.263 179.828 177.584 -0.032 0.000 1.181 115 A CA 1.661 53.495 52.037 -0.337 0.000 0.623 115 A CB -0.971 17.993 19.000 -0.060 0.000 0.818 115 A HN 0.524 nan 8.150 nan 0.000 0.443 116 H N -1.958 117.033 119.070 -0.133 0.000 2.321 116 H HA -0.221 4.336 4.556 0.003 0.000 0.300 116 H C 2.155 177.405 175.328 -0.129 0.000 1.087 116 H CA 2.082 58.072 56.048 -0.096 0.000 1.319 116 H CB -0.097 29.609 29.762 -0.093 0.000 1.379 116 H HN 0.753 nan 8.280 nan 0.000 0.501 117 H N -0.763 118.113 119.070 -0.322 0.000 2.333 117 H HA -0.086 4.471 4.556 0.002 0.000 0.302 117 H C 1.543 176.479 175.328 -0.654 0.000 1.075 117 H CA 1.987 57.681 56.048 -0.589 0.000 1.348 117 H CB -0.085 29.262 29.762 -0.691 0.000 1.393 117 H HN 0.223 nan 8.280 nan 0.000 0.509 118 F N 0.071 120.000 119.950 -0.035 0.000 2.754 118 F HA 0.211 4.738 4.527 0.000 0.000 0.297 118 F C 2.005 177.806 175.800 0.001 0.000 1.122 118 F CA 0.649 58.651 58.000 0.003 0.000 1.400 118 F CB -0.118 38.941 39.000 0.099 0.000 1.117 118 F HN 0.479 nan 8.300 nan 0.000 0.587 119 G N 1.675 110.537 108.800 0.103 0.000 2.611 119 G HA2 -0.500 3.461 3.960 0.002 0.000 0.301 119 G HA3 -0.500 3.461 3.960 0.002 0.000 0.301 119 G C 1.182 176.186 174.900 0.173 0.000 1.233 119 G CA 0.804 45.961 45.100 0.094 0.000 0.993 119 G HN 0.436 nan 8.290 nan 0.000 0.553 120 K N 1.033 121.506 120.400 0.122 0.000 2.281 120 K HA 0.044 4.365 4.320 0.002 0.000 0.203 120 K C 1.949 178.630 176.600 0.135 0.000 1.046 120 K CA 2.425 58.781 56.287 0.115 0.000 0.938 120 K CB -0.274 32.269 32.500 0.072 0.000 0.737 120 K HN 0.707 nan 8.250 nan 0.000 0.458 121 E N 0.008 120.312 120.200 0.173 0.000 2.268 121 E HA -0.133 4.218 4.350 0.002 0.000 0.195 121 E C -0.008 176.707 176.600 0.191 0.000 0.995 121 E CA 0.361 56.858 56.400 0.162 0.000 0.836 121 E CB -0.163 29.641 29.700 0.173 0.000 0.763 121 E HN 0.320 nan 8.360 nan 0.000 0.491 122 F N 3.571 123.578 119.950 0.094 0.000 2.626 122 F HA 0.047 4.573 4.527 -0.002 0.000 0.353 122 F C 0.616 176.458 175.800 0.069 0.000 1.230 122 F CA -0.483 57.562 58.000 0.076 0.000 1.298 122 F CB -0.394 38.672 39.000 0.111 0.000 1.670 122 F HN -0.207 nan 8.300 nan 0.000 0.633 123 T N 1.504 116.010 114.554 -0.080 0.000 2.766 123 T HA 0.217 4.568 4.350 0.002 0.000 0.295 123 T C -1.547 173.051 174.700 -0.170 0.000 1.024 123 T CA -1.398 60.658 62.100 -0.073 0.000 1.018 123 T CB 1.046 69.889 68.868 -0.041 0.000 1.002 123 T HN 0.161 nan 8.240 nan 0.000 0.532 124 P HA -0.043 nan 4.420 nan 0.000 0.215 124 P C -1.440 175.796 177.300 -0.107 0.000 1.157 124 P CA 1.405 64.457 63.100 -0.080 0.000 0.874 124 P CB -1.134 30.550 31.700 -0.026 0.000 0.790 125 P HA -0.086 nan 4.420 nan 0.000 0.217 125 P C 1.586 178.821 177.300 -0.108 0.000 1.150 125 P CA 1.003 64.056 63.100 -0.078 0.000 0.832 125 P CB -0.453 31.214 31.700 -0.054 0.000 0.787 126 V N 0.250 120.062 119.914 -0.171 0.000 2.358 126 V HA -0.262 3.859 4.120 0.002 0.000 0.246 126 V C 2.802 178.731 176.094 -0.275 0.000 1.047 126 V CA 1.943 64.132 62.300 -0.186 0.000 1.035 126 V CB -1.284 30.408 31.823 -0.218 0.000 0.658 126 V HN 0.189 nan 8.190 nan 0.000 0.452 127 Q N 0.307 119.756 119.800 -0.586 0.000 2.061 127 Q HA -0.262 4.080 4.340 0.002 0.000 0.204 127 Q C 2.241 178.221 176.000 -0.033 0.000 0.984 127 Q CA 2.336 57.872 55.803 -0.445 0.000 0.846 127 Q CB -0.343 28.211 28.738 -0.306 0.000 0.902 127 Q HN 0.603 nan 8.270 nan 0.000 0.421 128 A N 0.784 123.571 122.820 -0.055 0.000 1.940 128 A HA -0.165 4.156 4.320 0.002 0.000 0.219 128 A C 2.288 179.876 177.584 0.007 0.000 1.176 128 A CA 1.914 53.949 52.037 -0.003 0.000 0.631 128 A CB -1.007 17.980 19.000 -0.022 0.000 0.814 128 A HN 0.611 nan 8.150 nan 0.000 0.446 129 A N -1.756 121.053 122.820 -0.018 0.000 1.898 129 A HA -0.040 4.281 4.320 0.002 0.000 0.216 129 A C 2.089 179.631 177.584 -0.071 0.000 1.181 129 A CA 1.460 53.454 52.037 -0.071 0.000 0.620 129 A CB -0.759 18.174 19.000 -0.112 0.000 0.819 129 A HN 0.562 nan 8.150 nan 0.000 0.442 130 Y N 0.265 120.587 120.300 0.037 0.000 2.293 130 Y HA -0.188 4.362 4.550 -0.001 0.000 0.291 130 Y C 2.816 178.791 175.900 0.126 0.000 1.137 130 Y CA 1.698 59.879 58.100 0.135 0.000 1.202 130 Y CB 0.001 38.633 38.460 0.286 0.000 0.990 130 Y HN 0.318 nan 8.280 nan 0.000 0.537 131 Q N 0.412 120.347 119.800 0.225 0.000 2.124 131 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 131 Q C 1.986 178.044 176.000 0.097 0.000 0.977 131 Q CA 1.325 57.223 55.803 0.159 0.000 0.850 131 Q CB -0.244 28.566 28.738 0.119 0.000 0.901 131 Q HN 0.521 nan 8.270 nan 0.000 0.429 132 K N -0.014 120.416 120.400 0.050 0.000 2.097 132 K HA -0.073 4.248 4.320 0.002 0.000 0.205 132 K C 2.210 178.811 176.600 0.000 0.000 1.050 132 K CA 1.061 57.356 56.287 0.013 0.000 0.938 132 K CB -0.030 32.456 32.500 -0.023 0.000 0.718 132 K HN -0.016 nan 8.250 nan 0.000 0.442 133 V N 0.915 120.820 119.914 -0.015 0.000 2.307 133 V HA -0.209 3.912 4.120 0.002 0.000 0.245 133 V C 2.238 178.361 176.094 0.047 0.000 1.045 133 V CA 1.412 63.686 62.300 -0.043 0.000 1.024 133 V CB -0.236 31.505 31.823 -0.137 0.000 0.651 133 V HN 0.095 nan 8.190 nan 0.000 0.449 134 V N 0.076 120.087 119.914 0.160 0.000 2.407 134 V HA -0.263 3.858 4.120 0.002 0.000 0.248 134 V C 2.635 178.790 176.094 0.102 0.000 1.055 134 V CA 2.103 64.527 62.300 0.207 0.000 1.049 134 V CB -0.729 31.235 31.823 0.235 0.000 0.662 134 V HN 0.569 nan 8.190 nan 0.000 0.455 135 A N -0.141 122.721 122.820 0.070 0.000 1.930 135 A HA -0.039 4.282 4.320 0.002 0.000 0.217 135 A C 2.376 179.966 177.584 0.010 0.000 1.175 135 A CA 1.741 53.802 52.037 0.041 0.000 0.627 135 A CB -1.076 17.947 19.000 0.038 0.000 0.815 135 A HN 0.535 nan 8.150 nan 0.000 0.443 136 G N -0.426 108.371 108.800 -0.005 0.000 2.421 136 G HA2 -0.119 3.842 3.960 0.002 0.000 0.216 136 G HA3 -0.119 3.842 3.960 0.002 0.000 0.216 136 G C 1.513 176.369 174.900 -0.073 0.000 1.171 136 G CA 1.286 46.366 45.100 -0.033 0.000 0.775 136 G HN 0.304 nan 8.290 nan 0.000 0.543 137 V N 1.572 121.423 119.914 -0.106 0.000 2.295 137 V HA -0.116 4.005 4.120 0.002 0.000 0.246 137 V C 3.337 179.246 176.094 -0.308 0.000 1.049 137 V CA 2.030 64.165 62.300 -0.275 0.000 1.024 137 V CB -0.892 30.776 31.823 -0.258 0.000 0.648 137 V HN 0.473 nan 8.190 nan 0.000 0.447 138 A N -0.038 122.699 122.820 -0.139 0.000 1.902 138 A HA -0.245 4.076 4.320 0.002 0.000 0.217 138 A C 2.119 179.673 177.584 -0.050 0.000 1.181 138 A CA 2.056 54.048 52.037 -0.076 0.000 0.623 138 A CB -0.724 18.319 19.000 0.072 0.000 0.818 138 A HN 0.638 nan 8.150 nan 0.000 0.443 139 N N -0.017 118.664 118.700 -0.032 0.000 2.188 139 N HA -0.108 4.633 4.740 0.002 0.000 0.184 139 N C 2.022 177.541 175.510 0.014 0.000 1.018 139 N CA 1.121 54.177 53.050 0.010 0.000 0.858 139 N CB -0.206 38.290 38.487 0.015 0.000 0.989 139 N HN 0.489 nan 8.380 nan 0.000 0.426 140 A N 1.569 124.356 122.820 -0.056 0.000 1.902 140 A HA -0.082 4.239 4.320 0.002 0.000 0.217 140 A C 2.238 179.814 177.584 -0.013 0.000 1.181 140 A CA 0.975 53.001 52.037 -0.019 0.000 0.623 140 A CB -0.698 18.312 19.000 0.016 0.000 0.818 140 A HN 0.184 nan 8.150 nan 0.000 0.443 141 L N -1.116 119.961 121.223 -0.244 0.000 2.217 141 L HA -0.104 4.237 4.340 0.002 0.000 0.211 141 L C 2.761 179.658 176.870 0.043 0.000 1.107 141 L CA 0.822 55.458 54.840 -0.340 0.000 0.783 141 L CB -0.235 41.124 42.059 -1.168 0.000 0.919 141 L HN 0.446 nan 8.230 nan 0.000 0.442 142 A N -2.014 120.869 122.820 0.106 0.000 2.178 142 A HA -0.140 4.181 4.320 0.002 0.000 0.211 142 A C 2.074 179.830 177.584 0.286 0.000 1.157 142 A CA 0.228 52.337 52.037 0.120 0.000 0.780 142 A CB -0.709 18.293 19.000 0.004 0.000 0.828 142 A HN 0.421 nan 8.150 nan 0.000 0.476 143 H N 0.522 119.697 119.070 0.174 0.000 2.387 143 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 143 H C 0.552 175.997 175.328 0.194 0.000 1.099 143 H CA 1.498 57.636 56.048 0.150 0.000 1.315 143 H CB 0.264 30.081 29.762 0.092 0.000 1.380 143 H HN 0.189 nan 8.280 nan 0.000 0.513 144 K N 0.638 121.141 120.400 0.172 0.000 2.410 144 K HA 0.024 4.345 4.320 0.002 0.000 0.200 144 K C -0.556 176.135 176.600 0.152 0.000 1.023 144 K CA -0.228 56.093 56.287 0.056 0.000 1.149 144 K CB -0.399 32.135 32.500 0.057 0.000 0.859 144 K HN 0.217 nan 8.250 nan 0.000 0.514 145 Y N 1.711 122.075 120.300 0.106 0.000 2.411 145 Y HA 0.038 4.596 4.550 0.014 0.000 0.333 145 Y C 1.177 177.207 175.900 0.217 0.000 1.186 145 Y CA 0.163 58.373 58.100 0.184 0.000 1.381 145 Y CB 0.458 38.991 38.460 0.123 0.000 1.273 145 Y HN 0.308 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.081 56.048 0.055 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496