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 3a0h_1_V DATA FIRST_RESID 27 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.553 177.584 -0.051 0.000 1.274 27 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 27 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 28 E N -0.588 119.576 120.200 -0.061 0.000 2.256 28 E HA 0.180 4.530 4.350 0.000 0.000 0.198 28 E C 0.391 176.932 176.600 -0.098 0.000 0.908 28 E CA 0.412 56.771 56.400 -0.068 0.000 0.915 28 E CB 0.078 29.741 29.700 -0.061 0.000 0.890 28 E HN 0.469 nan 8.360 nan 0.000 0.484 29 L N 3.849 124.999 121.223 -0.120 0.000 2.391 29 L HA 0.127 4.467 4.340 0.000 0.000 0.249 29 L C 0.138 176.915 176.870 -0.155 0.000 1.308 29 L CA 0.042 54.772 54.840 -0.183 0.000 1.209 29 L CB -0.827 41.091 42.059 -0.235 0.000 1.401 29 L HN -0.044 nan 8.230 nan 0.000 0.416 30 T N 1.157 115.635 114.554 -0.126 0.000 2.766 30 T HA 0.298 4.648 4.350 0.000 0.000 0.295 30 T C -1.553 173.085 174.700 -0.103 0.000 1.024 30 T CA -1.097 60.944 62.100 -0.098 0.000 1.018 30 T CB 0.378 69.200 68.868 -0.077 0.000 1.002 30 T HN 0.283 nan 8.240 nan 0.000 0.532 31 P HA -0.160 nan 4.420 nan 0.000 0.213 31 P C 1.815 179.074 177.300 -0.069 0.000 1.170 31 P CA 1.200 64.259 63.100 -0.068 0.000 0.898 31 P CB 0.017 31.687 31.700 -0.049 0.000 0.787 32 E N -0.131 120.033 120.200 -0.060 0.000 2.208 32 E HA -0.071 4.279 4.350 0.000 0.000 0.193 32 E C 1.830 178.390 176.600 -0.067 0.000 0.988 32 E CA 1.025 57.393 56.400 -0.054 0.000 0.828 32 E CB -1.322 28.353 29.700 -0.042 0.000 0.763 32 E HN 0.063 nan 8.360 nan 0.000 0.478 33 V N 1.210 121.074 119.914 -0.084 0.000 3.078 33 V HA -0.083 4.037 4.120 0.000 0.000 0.265 33 V C 2.138 178.153 176.094 -0.132 0.000 1.122 33 V CA 1.028 63.267 62.300 -0.101 0.000 1.141 33 V CB -0.403 31.353 31.823 -0.111 0.000 0.735 33 V HN 0.244 nan 8.190 nan 0.000 0.498 34 L N -0.830 120.315 121.223 -0.131 0.000 2.728 34 L HA 0.228 4.568 4.340 0.000 0.000 0.238 34 L C 0.472 177.290 176.870 -0.087 0.000 1.143 34 L CA 0.165 54.916 54.840 -0.149 0.000 0.937 34 L CB 0.515 42.467 42.059 -0.178 0.000 1.225 34 L HN 0.241 nan 8.230 nan 0.000 0.507 35 T N 0.750 115.263 114.554 -0.069 0.000 2.767 35 T HA 0.482 4.832 4.350 0.000 0.000 0.288 35 T C -0.341 174.337 174.700 -0.037 0.000 0.963 35 T CA -0.265 61.809 62.100 -0.044 0.000 1.019 35 T CB 1.617 70.463 68.868 -0.038 0.000 0.923 35 T HN 0.070 nan 8.240 nan 0.000 0.468 36 V N 1.395 121.294 119.914 -0.026 0.000 3.130 36 V HA 0.801 4.921 4.120 0.000 0.000 0.310 36 V C -2.925 173.164 176.094 -0.009 0.000 1.158 36 V CA -3.144 59.145 62.300 -0.018 0.000 1.029 36 V CB 1.966 33.779 31.823 -0.017 0.000 1.057 36 V HN 0.528 nan 8.190 nan 0.000 0.436 37 P HA 0.129 nan 4.420 nan 0.000 0.264 37 P C 0.217 177.519 177.300 0.003 0.000 1.193 37 P CA 0.197 63.298 63.100 0.001 0.000 0.763 37 P CB 1.540 33.244 31.700 0.006 0.000 0.810 38 L N 4.302 125.527 121.223 0.003 0.000 2.194 38 L HA 0.244 4.584 4.340 0.000 0.000 0.197 38 L C 0.848 177.723 176.870 0.008 0.000 1.106 38 L CA 0.905 55.748 54.840 0.005 0.000 0.785 38 L CB -0.285 41.776 42.059 0.003 0.000 0.960 38 L HN 0.335 nan 8.230 nan 0.000 0.465 39 N N -1.266 117.438 118.700 0.007 0.000 2.443 39 N HA 0.084 4.824 4.740 0.000 0.000 0.293 39 N C 0.768 176.284 175.510 0.010 0.000 1.159 39 N CA 0.414 53.469 53.050 0.009 0.000 0.904 39 N CB 1.582 40.073 38.487 0.008 0.000 1.214 39 N HN 0.321 nan 8.380 nan 0.000 0.513 40 S N 0.823 116.530 115.700 0.012 0.000 2.584 40 S HA -0.066 4.404 4.470 0.000 0.000 0.240 40 S C 0.619 175.226 174.600 0.011 0.000 0.975 40 S CA 0.820 59.028 58.200 0.013 0.000 0.949 40 S CB -0.205 63.004 63.200 0.015 0.000 0.761 40 S HN 0.647 nan 8.310 nan 0.000 0.536 41 E N 0.216 120.421 120.200 0.009 0.000 2.481 41 E HA 0.305 4.655 4.350 0.000 0.000 0.198 41 E C 1.397 178.001 176.600 0.006 0.000 1.027 41 E CA 0.304 56.709 56.400 0.008 0.000 0.900 41 E CB 0.369 30.073 29.700 0.007 0.000 0.993 41 E HN 0.670 nan 8.360 nan 0.000 0.482 42 G N 2.271 111.075 108.800 0.006 0.000 2.376 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.208 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.208 42 G C 0.405 175.306 174.900 0.002 0.000 1.032 42 G CA -0.205 44.898 45.100 0.004 0.000 0.641 42 G HN 0.151 nan 8.290 nan 0.000 0.503 43 K N 2.323 122.725 120.400 0.002 0.000 2.511 43 K HA 0.349 4.669 4.320 0.000 0.000 0.280 43 K C 0.537 177.136 176.600 -0.000 0.000 1.008 43 K CA 1.126 57.413 56.287 0.001 0.000 1.050 43 K CB 0.156 32.657 32.500 0.001 0.000 0.889 43 K HN 0.492 nan 8.250 nan 0.000 0.484 44 T N 1.822 116.374 114.554 -0.003 0.000 2.797 44 T HA 0.385 4.735 4.350 0.000 0.000 0.279 44 T C 0.623 175.319 174.700 -0.006 0.000 0.991 44 T CA -0.926 61.170 62.100 -0.005 0.000 0.979 44 T CB 0.757 69.620 68.868 -0.009 0.000 0.943 44 T HN 0.421 nan 8.240 nan 0.000 0.444 45 I N 2.723 123.289 120.570 -0.006 0.000 3.883 45 I HA 0.153 4.323 4.170 0.000 0.000 0.326 45 I C 1.700 177.812 176.117 -0.009 0.000 1.283 45 I CA 0.459 61.756 61.300 -0.006 0.000 1.161 45 I CB -1.646 36.353 38.000 -0.002 0.000 1.012 45 I HN 1.162 nan 8.210 nan 0.000 0.421 46 T N -0.620 113.925 114.554 -0.015 0.000 9.146 46 T HA -0.281 4.069 4.350 0.000 0.000 0.631 46 T C -0.023 174.665 174.700 -0.020 0.000 1.221 46 T CA 1.034 63.121 62.100 -0.022 0.000 3.343 46 T CB -0.932 67.923 68.868 -0.022 0.000 2.456 46 T HN 0.386 nan 8.240 nan 0.000 0.348 47 L N -1.628 119.582 121.223 -0.022 0.000 3.186 47 L HA 0.572 4.912 4.340 0.000 0.000 0.297 47 L C -0.371 176.490 176.870 -0.015 0.000 0.904 47 L CA 0.003 54.836 54.840 -0.013 0.000 1.061 47 L CB 0.742 42.796 42.059 -0.007 0.000 1.643 47 L HN 1.691 nan 8.230 nan 0.000 0.370 48 T N -3.435 111.120 114.554 0.002 0.000 2.907 48 T HA 0.510 4.860 4.350 0.000 0.000 0.290 48 T C 0.339 175.055 174.700 0.026 0.000 1.066 48 T CA -0.258 61.845 62.100 0.005 0.000 1.012 48 T CB 1.818 70.693 68.868 0.012 0.000 1.184 48 T HN 0.628 nan 8.240 nan 0.000 0.522 49 E N -0.197 120.014 120.200 0.019 0.000 2.216 49 E HA -0.006 4.344 4.350 0.000 0.000 0.192 49 E C 1.797 178.449 176.600 0.087 0.000 0.988 49 E CA 0.600 57.029 56.400 0.047 0.000 0.834 49 E CB 0.129 29.839 29.700 0.016 0.000 0.772 49 E HN 0.425 nan 8.360 nan 0.000 0.479 50 K N 0.388 120.819 120.400 0.052 0.000 1.973 50 K HA -0.140 4.180 4.320 0.000 0.000 0.210 50 K C 2.186 178.815 176.600 0.049 0.000 1.045 50 K CA 1.289 57.601 56.287 0.041 0.000 0.937 50 K CB -0.511 32.002 32.500 0.022 0.000 0.721 50 K HN 0.205 nan 8.250 nan 0.000 0.438 51 Q N -0.136 119.695 119.800 0.050 0.000 2.045 51 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 51 Q C 2.128 178.169 176.000 0.068 0.000 0.991 51 Q CA 1.888 57.720 55.803 0.048 0.000 0.851 51 Q CB -0.473 28.291 28.738 0.044 0.000 0.911 51 Q HN 0.298 nan 8.270 nan 0.000 0.418 52 Y N 1.338 121.619 120.300 -0.031 0.000 2.069 52 Y HA -0.322 4.228 4.550 -0.000 0.000 0.278 52 Y C 1.895 177.785 175.900 -0.016 0.000 1.175 52 Y CA 1.687 59.754 58.100 -0.055 0.000 1.134 52 Y CB -0.478 37.928 38.460 -0.091 0.000 0.965 52 Y HN 0.057 nan 8.280 nan 0.000 0.498 53 L N -0.081 121.139 121.223 -0.004 0.000 1.971 53 L HA -0.290 4.050 4.340 0.000 0.000 0.215 53 L C 2.602 179.425 176.870 -0.079 0.000 1.072 53 L CA 1.928 56.726 54.840 -0.071 0.000 0.758 53 L CB -0.654 41.415 42.059 0.017 0.000 0.889 53 L HN 0.259 nan 8.230 nan 0.000 0.433 54 E N -0.074 120.108 120.200 -0.031 0.000 2.187 54 E HA -0.223 4.127 4.350 0.000 0.000 0.199 54 E C 1.994 178.589 176.600 -0.008 0.000 1.004 54 E CA 1.308 57.698 56.400 -0.017 0.000 0.813 54 E CB -0.385 29.312 29.700 -0.005 0.000 0.736 54 E HN 0.632 nan 8.360 nan 0.000 0.468 55 G N 1.618 110.402 108.800 -0.027 0.000 2.480 55 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 55 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 55 G C 1.656 176.665 174.900 0.183 0.000 1.200 55 G CA 1.304 46.438 45.100 0.057 0.000 0.782 55 G HN 0.254 nan 8.290 nan 0.000 0.554 56 K N 0.410 120.894 120.400 0.139 0.000 1.978 56 K HA -0.144 4.176 4.320 0.000 0.000 0.214 56 K C 2.566 179.201 176.600 0.059 0.000 1.049 56 K CA 1.731 58.108 56.287 0.150 0.000 0.939 56 K CB -0.364 32.124 32.500 -0.019 0.000 0.721 56 K HN 0.226 nan 8.250 nan 0.000 0.441 57 R N 0.366 120.878 120.500 0.021 0.000 2.134 57 R HA -0.218 4.122 4.340 0.000 0.000 0.248 57 R C 2.013 178.354 176.300 0.067 0.000 1.143 57 R CA 1.905 58.019 56.100 0.023 0.000 0.957 57 R CB -0.423 29.872 30.300 -0.009 0.000 0.867 57 R HN 0.232 nan 8.270 nan 0.000 0.441 58 L N 0.301 121.565 121.223 0.068 0.000 1.938 58 L HA -0.166 4.174 4.340 0.000 0.000 0.212 58 L C 2.410 179.359 176.870 0.131 0.000 1.085 58 L CA 1.935 56.847 54.840 0.120 0.000 0.760 58 L CB -1.608 40.495 42.059 0.074 0.000 0.888 58 L HN 0.309 nan 8.230 nan 0.000 0.433 59 F N 0.616 120.454 119.950 -0.186 0.000 2.071 59 F HA -0.481 4.046 4.527 0.000 0.000 0.291 59 F C 2.719 178.423 175.800 -0.161 0.000 1.070 59 F CA 1.970 59.797 58.000 -0.288 0.000 1.262 59 F CB 0.142 38.744 39.000 -0.664 0.000 0.983 59 F HN 0.358 nan 8.300 nan 0.000 0.493 60 Q N -1.656 118.081 119.800 -0.104 0.000 2.137 60 Q HA -0.220 4.120 4.340 0.000 0.000 0.198 60 Q C 1.844 177.809 176.000 -0.058 0.000 0.960 60 Q CA 1.653 57.359 55.803 -0.162 0.000 0.847 60 Q CB -0.402 28.289 28.738 -0.078 0.000 0.915 60 Q HN 0.696 nan 8.270 nan 0.000 0.448 61 Y N 0.611 120.871 120.300 -0.067 0.000 2.286 61 Y HA 0.038 4.588 4.550 0.000 0.000 0.293 61 Y C 2.050 177.930 175.900 -0.033 0.000 1.124 61 Y CA 0.993 59.069 58.100 -0.040 0.000 1.178 61 Y CB -0.226 38.221 38.460 -0.022 0.000 1.010 61 Y HN 0.026 nan 8.280 nan 0.000 0.536 62 A N -0.779 121.976 122.820 -0.108 0.000 2.172 62 A HA 0.087 4.407 4.320 0.000 0.000 0.216 62 A C 0.664 178.128 177.584 -0.200 0.000 1.154 62 A CA 0.985 52.927 52.037 -0.158 0.000 0.701 62 A CB -1.214 17.788 19.000 0.003 0.000 0.789 62 A HN 0.587 nan 8.150 nan 0.000 0.465 63 C N -3.367 115.811 119.300 -0.203 0.000 1.548 63 C HA 0.087 4.547 4.460 0.000 0.000 0.188 63 C C 1.041 175.904 174.990 -0.211 0.000 0.397 63 C CA -0.658 58.243 59.018 -0.194 0.000 1.860 63 C CB -1.550 26.086 27.740 -0.173 0.000 2.836 63 C HN 1.147 nan 8.230 nan 0.000 0.937 64 A N 3.180 125.839 122.820 -0.269 0.000 2.379 64 A HA 0.358 4.678 4.320 0.000 0.000 0.236 64 A C 1.599 179.109 177.584 -0.123 0.000 1.272 64 A CA 1.054 52.910 52.037 -0.301 0.000 0.886 64 A CB -0.085 18.644 19.000 -0.451 0.000 0.962 64 A HN 1.667 nan 8.150 nan 0.000 0.504 65 S N 0.011 115.658 115.700 -0.089 0.000 2.368 65 S HA -0.248 4.222 4.470 0.000 0.000 0.225 65 S C 1.885 176.462 174.600 -0.038 0.000 1.030 65 S CA 1.620 59.787 58.200 -0.055 0.000 0.999 65 S CB -1.325 61.847 63.200 -0.047 0.000 0.844 65 S HN 0.901 nan 8.310 nan 0.000 0.459 66 C N -0.013 119.264 119.300 -0.037 0.000 2.507 66 C HA 0.275 4.735 4.460 0.000 0.000 0.280 66 C C 2.260 177.208 174.990 -0.071 0.000 1.345 66 C CA 0.005 58.984 59.018 -0.065 0.000 1.736 66 C CB -1.616 26.061 27.740 -0.104 0.000 2.060 66 C HN 0.552 nan 8.230 nan 0.000 0.498 67 H N 1.456 120.472 119.070 -0.090 0.000 2.524 67 H HA 0.275 4.831 4.556 0.000 0.000 0.280 67 H C 0.870 176.138 175.328 -0.101 0.000 1.018 67 H CA 0.535 56.536 56.048 -0.078 0.000 1.165 67 H CB 0.031 29.759 29.762 -0.058 0.000 1.411 67 H HN 0.449 nan 8.280 nan 0.000 0.569 68 V N -0.468 119.450 119.914 0.007 0.000 2.872 68 V HA 0.401 4.521 4.120 0.000 0.000 0.307 68 V C 1.100 177.247 176.094 0.089 0.000 1.072 68 V CA 0.591 62.873 62.300 -0.029 0.000 1.148 68 V CB 0.532 32.344 31.823 -0.018 0.000 0.954 68 V HN 0.623 nan 8.190 nan 0.000 0.490 69 G N 4.158 113.041 108.800 0.140 0.000 2.611 69 G HA2 -0.061 3.899 3.960 0.000 0.000 0.301 69 G HA3 -0.061 3.899 3.960 0.000 0.000 0.301 69 G C 0.597 175.778 174.900 0.470 0.000 1.233 69 G CA 0.128 45.420 45.100 0.319 0.000 0.993 69 G HN 2.418 nan 8.290 nan 0.000 0.553 70 G N 0.180 109.093 108.800 0.189 0.000 4.782 70 G HA2 0.770 4.730 3.960 0.000 0.000 0.327 70 G HA3 0.770 4.730 3.960 0.000 0.000 0.327 70 G C 0.024 174.740 174.900 -0.307 0.000 1.466 70 G CA 0.599 45.373 45.100 -0.544 0.000 1.017 70 G HN 1.641 nan 8.290 nan 0.000 0.543 71 I N -2.999 117.502 120.570 -0.114 0.000 3.553 71 I HA 0.838 5.008 4.170 0.000 0.000 0.310 71 I C -0.902 175.136 176.117 -0.132 0.000 1.227 71 I CA -1.302 59.942 61.300 -0.092 0.000 1.050 71 I CB 1.969 39.956 38.000 -0.022 0.000 1.315 71 I HN -0.145 nan 8.210 nan 0.000 0.452 72 T N 0.479 114.923 114.554 -0.183 0.000 3.305 72 T HA 0.301 4.651 4.350 0.000 0.000 0.309 72 T C 0.093 174.655 174.700 -0.231 0.000 0.889 72 T CA -0.626 61.263 62.100 -0.351 0.000 1.386 72 T CB 0.896 69.530 68.868 -0.390 0.000 0.929 72 T HN 0.610 nan 8.240 nan 0.000 0.538 73 K N 0.707 120.997 120.400 -0.183 0.000 2.127 73 K HA -0.161 4.159 4.320 0.000 0.000 0.208 73 K C 2.055 178.592 176.600 -0.106 0.000 1.047 73 K CA 1.777 57.996 56.287 -0.113 0.000 0.927 73 K CB -0.180 32.272 32.500 -0.080 0.000 0.716 73 K HN 0.381 nan 8.250 nan 0.000 0.450 74 T N 0.481 114.956 114.554 -0.132 0.000 2.821 74 T HA -0.093 4.257 4.350 0.000 0.000 0.267 74 T C 0.892 175.543 174.700 -0.081 0.000 1.046 74 T CA 1.013 63.060 62.100 -0.089 0.000 1.139 74 T CB -0.032 68.787 68.868 -0.083 0.000 0.871 74 T HN 0.127 nan 8.240 nan 0.000 0.454 75 N N 0.251 118.886 118.700 -0.107 0.000 2.725 75 N HA 0.244 4.984 4.740 0.000 0.000 0.248 75 N C -2.661 172.799 175.510 -0.082 0.000 1.402 75 N CA -1.639 51.364 53.050 -0.077 0.000 0.766 75 N CB 1.465 39.916 38.487 -0.061 0.000 1.223 75 N HN -0.080 nan 8.380 nan 0.000 0.515 76 P HA -0.109 nan 4.420 nan 0.000 0.220 76 P C 1.044 178.315 177.300 -0.048 0.000 1.142 76 P CA 1.145 64.205 63.100 -0.068 0.000 0.801 76 P CB 0.442 32.108 31.700 -0.056 0.000 0.764 77 S N -1.330 114.348 115.700 -0.035 0.000 2.447 77 S HA -0.021 4.449 4.470 0.000 0.000 0.233 77 S C 0.838 175.441 174.600 0.004 0.000 1.006 77 S CA 0.694 58.884 58.200 -0.017 0.000 0.957 77 S CB -0.450 62.742 63.200 -0.013 0.000 0.773 77 S HN 0.132 nan 8.310 nan 0.000 0.507 78 L N 2.486 123.708 121.223 -0.000 0.000 2.307 78 L HA 0.475 4.815 4.340 0.000 0.000 0.284 78 L C -0.611 176.243 176.870 -0.027 0.000 1.023 78 L CA -0.875 53.984 54.840 0.032 0.000 0.810 78 L CB 1.505 43.600 42.059 0.060 0.000 1.231 78 L HN 0.147 nan 8.230 nan 0.000 0.423 79 D N 2.088 122.473 120.400 -0.025 0.000 2.467 79 D HA 0.425 5.065 4.640 0.000 0.000 0.245 79 D C 0.188 176.415 176.300 -0.122 0.000 1.038 79 D CA -0.763 53.176 54.000 -0.102 0.000 1.038 79 D CB 1.354 42.078 40.800 -0.126 0.000 1.278 79 D HN 0.315 nan 8.370 nan 0.000 0.564 80 L N -0.919 120.144 121.223 -0.267 0.000 2.700 80 L HA 0.263 4.603 4.340 0.000 0.000 0.234 80 L C 0.876 177.619 176.870 -0.211 0.000 1.156 80 L CA -0.452 54.249 54.840 -0.231 0.000 0.946 80 L CB -0.282 41.633 42.059 -0.240 0.000 1.216 80 L HN 0.142 nan 8.230 nan 0.000 0.493 81 R N 0.355 120.706 120.500 -0.249 0.000 2.623 81 R HA 0.020 4.360 4.340 0.000 0.000 0.271 81 R C 1.270 177.610 176.300 0.067 0.000 1.043 81 R CA 0.084 56.147 56.100 -0.062 0.000 1.083 81 R CB 0.894 31.168 30.300 -0.045 0.000 0.974 81 R HN 0.084 nan 8.270 nan 0.000 0.436 82 T N 2.936 117.582 114.554 0.154 0.000 2.602 82 T HA -0.279 4.071 4.350 0.000 0.000 0.264 82 T C 1.382 176.123 174.700 0.068 0.000 1.085 82 T CA 2.199 64.365 62.100 0.110 0.000 1.164 82 T CB -0.154 68.777 68.868 0.105 0.000 0.860 82 T HN 0.635 nan 8.240 nan 0.000 0.442 83 E N 0.367 120.606 120.200 0.064 0.000 2.070 83 E HA -0.130 4.220 4.350 0.000 0.000 0.197 83 E C 2.539 179.181 176.600 0.071 0.000 1.004 83 E CA 1.698 58.134 56.400 0.060 0.000 0.805 83 E CB -0.506 29.229 29.700 0.058 0.000 0.744 83 E HN 0.430 nan 8.360 nan 0.000 0.451 84 T N 1.073 115.668 114.554 0.068 0.000 2.720 84 T HA -0.148 4.202 4.350 0.000 0.000 0.268 84 T C 1.807 176.520 174.700 0.022 0.000 1.037 84 T CA 1.050 63.207 62.100 0.095 0.000 1.144 84 T CB -0.228 68.680 68.868 0.067 0.000 0.864 84 T HN 0.091 nan 8.240 nan 0.000 0.444 85 L N 0.493 121.708 121.223 -0.013 0.000 2.217 85 L HA 0.035 4.375 4.340 0.000 0.000 0.211 85 L C 2.920 179.775 176.870 -0.026 0.000 1.107 85 L CA 0.805 55.612 54.840 -0.055 0.000 0.783 85 L CB -0.579 41.471 42.059 -0.014 0.000 0.919 85 L HN 0.225 nan 8.230 nan 0.000 0.442 86 A N 0.380 123.214 122.820 0.022 0.000 1.897 86 A HA -0.063 4.258 4.320 0.000 0.000 0.215 86 A C 2.159 179.783 177.584 0.066 0.000 1.181 86 A CA 1.057 53.119 52.037 0.040 0.000 0.620 86 A CB -0.550 18.478 19.000 0.048 0.000 0.821 86 A HN 0.368 nan 8.150 nan 0.000 0.443 87 L N -0.376 120.916 121.223 0.116 0.000 2.376 87 L HA 0.073 4.413 4.340 0.000 0.000 0.219 87 L C 1.776 178.845 176.870 0.330 0.000 1.133 87 L CA 0.074 55.038 54.840 0.206 0.000 0.816 87 L CB -1.045 41.165 42.059 0.252 0.000 0.933 87 L HN 0.397 nan 8.230 nan 0.000 0.449 88 A N 0.703 123.570 122.820 0.079 0.000 2.407 88 A HA 0.294 4.614 4.320 0.000 0.000 0.257 88 A C 0.593 178.217 177.584 0.067 0.000 1.131 88 A CA 0.743 52.656 52.037 -0.206 0.000 0.803 88 A CB -0.013 18.724 19.000 -0.437 0.000 1.083 88 A HN 0.342 nan 8.150 nan 0.000 0.512 89 T N -1.082 113.504 114.554 0.054 0.000 3.031 89 T HA 0.632 4.982 4.350 0.000 0.000 0.305 89 T C -2.712 172.000 174.700 0.020 0.000 0.985 89 T CA -1.244 60.896 62.100 0.067 0.000 1.008 89 T CB 1.850 70.783 68.868 0.108 0.000 1.005 89 T HN 0.592 nan 8.240 nan 0.000 0.444 90 P HA 0.376 nan 4.420 nan 0.000 0.275 90 P C -2.568 174.741 177.300 0.016 0.000 1.266 90 P CA -1.572 61.538 63.100 0.016 0.000 0.793 90 P CB -0.429 31.275 31.700 0.008 0.000 1.074 91 P HA -0.014 nan 4.420 nan 0.000 0.263 91 P C 0.258 177.568 177.300 0.017 0.000 1.175 91 P CA 0.485 63.597 63.100 0.020 0.000 0.761 91 P CB 0.330 32.044 31.700 0.023 0.000 0.794 92 R N 2.159 122.664 120.500 0.008 0.000 2.629 92 R HA 0.083 4.423 4.340 0.000 0.000 0.386 92 R C 0.515 176.825 176.300 0.016 0.000 1.071 92 R CA 0.177 56.290 56.100 0.023 0.000 1.104 92 R CB -0.131 30.184 30.300 0.025 0.000 1.370 92 R HN 0.579 nan 8.270 nan 0.000 0.574 93 D N -1.807 118.604 120.400 0.017 0.000 2.360 93 D HA -0.001 4.639 4.640 0.000 0.000 0.210 93 D C 0.013 176.325 176.300 0.020 0.000 1.047 93 D CA -0.125 53.888 54.000 0.021 0.000 0.854 93 D CB 0.190 41.005 40.800 0.025 0.000 0.936 93 D HN -0.202 nan 8.370 nan 0.000 0.514 94 N N 1.086 119.797 118.700 0.019 0.000 2.520 94 N HA 0.082 4.822 4.740 0.000 0.000 0.273 94 N C 0.887 176.406 175.510 0.015 0.000 1.155 94 N CA -0.281 52.779 53.050 0.017 0.000 0.967 94 N CB 1.431 39.929 38.487 0.018 0.000 1.092 94 N HN 0.122 nan 8.380 nan 0.000 0.457 95 I N 0.876 121.452 120.570 0.011 0.000 2.657 95 I HA -0.289 3.881 4.170 0.000 0.000 0.261 95 I C 1.516 177.640 176.117 0.012 0.000 1.212 95 I CA 1.379 62.684 61.300 0.008 0.000 1.453 95 I CB 0.296 38.299 38.000 0.005 0.000 1.092 95 I HN 0.469 nan 8.210 nan 0.000 0.452 96 E N 0.675 120.884 120.200 0.015 0.000 2.012 96 E HA -0.010 4.340 4.350 0.000 0.000 0.192 96 E C 1.994 178.611 176.600 0.029 0.000 0.977 96 E CA 1.389 57.800 56.400 0.019 0.000 0.832 96 E CB -1.002 28.708 29.700 0.017 0.000 0.790 96 E HN 0.429 nan 8.360 nan 0.000 0.466 97 G N 2.104 110.923 108.800 0.033 0.000 2.863 97 G HA2 -0.358 3.602 3.960 0.000 0.000 0.248 97 G HA3 -0.358 3.602 3.960 0.000 0.000 0.248 97 G C 1.357 176.307 174.900 0.084 0.000 1.155 97 G CA 1.885 47.015 45.100 0.051 0.000 0.752 97 G HN 0.281 nan 8.290 nan 0.000 0.666 98 L N 0.644 121.908 121.223 0.069 0.000 2.151 98 L HA -0.152 4.188 4.340 0.000 0.000 0.215 98 L C 3.199 180.121 176.870 0.086 0.000 1.084 98 L CA 1.307 56.190 54.840 0.071 0.000 0.764 98 L CB -1.709 40.348 42.059 -0.004 0.000 0.891 98 L HN 0.230 nan 8.230 nan 0.000 0.435 99 V N 0.139 120.088 119.914 0.058 0.000 2.270 99 V HA -0.293 3.827 4.120 0.000 0.000 0.245 99 V C 2.404 178.538 176.094 0.068 0.000 1.043 99 V CA 1.891 64.220 62.300 0.049 0.000 1.014 99 V CB -0.569 31.272 31.823 0.030 0.000 0.645 99 V HN 0.370 nan 8.190 nan 0.000 0.447 100 D N -1.035 119.405 120.400 0.067 0.000 2.108 100 D HA -0.284 4.356 4.640 0.000 0.000 0.190 100 D C 2.016 178.367 176.300 0.084 0.000 0.995 100 D CA 1.951 55.981 54.000 0.050 0.000 0.834 100 D CB -0.279 40.538 40.800 0.028 0.000 0.967 100 D HN 0.388 nan 8.370 nan 0.000 0.446 101 Y N 0.747 121.049 120.300 0.004 0.000 1.956 101 Y HA -0.348 4.202 4.550 0.000 0.000 0.258 101 Y C 2.524 178.416 175.900 -0.014 0.000 1.152 101 Y CA 2.189 60.299 58.100 0.016 0.000 1.093 101 Y CB -0.917 37.562 38.460 0.031 0.000 0.945 101 Y HN 0.098 nan 8.280 nan 0.000 0.488 102 M N -0.726 119.027 119.600 0.256 0.000 2.146 102 M HA -0.319 4.161 4.480 0.000 0.000 0.256 102 M C 2.027 178.355 176.300 0.047 0.000 1.075 102 M CA 2.047 57.388 55.300 0.069 0.000 1.082 102 M CB -0.401 32.203 32.600 0.007 0.000 1.355 102 M HN 0.077 nan 8.290 nan 0.000 0.402 103 K N 0.755 121.191 120.400 0.059 0.000 1.984 103 K HA -0.006 4.314 4.320 0.000 0.000 0.209 103 K C 0.591 177.210 176.600 0.032 0.000 1.046 103 K CA 1.079 57.388 56.287 0.035 0.000 0.934 103 K CB -0.163 32.354 32.500 0.029 0.000 0.717 103 K HN 0.283 nan 8.250 nan 0.000 0.438 104 N N 0.074 118.790 118.700 0.026 0.000 2.352 104 N HA 0.277 5.017 4.740 0.000 0.000 0.291 104 N C -3.032 172.438 175.510 -0.066 0.000 1.040 104 N CA -2.132 50.916 53.050 -0.003 0.000 0.864 104 N CB 2.198 40.673 38.487 -0.020 0.000 1.440 104 N HN -0.178 nan 8.380 nan 0.000 0.483 105 P HA 0.332 nan 4.420 nan 0.000 0.287 105 P C -1.149 175.943 177.300 -0.348 0.000 1.270 105 P CA -0.278 62.644 63.100 -0.295 0.000 0.844 105 P CB 1.699 33.565 31.700 0.277 0.000 1.068 106 T N -1.913 112.253 114.554 -0.647 0.000 2.916 106 T HA 0.498 4.848 4.350 0.000 0.000 0.305 106 T C 0.352 174.947 174.700 -0.174 0.000 1.119 106 T CA -0.420 61.501 62.100 -0.297 0.000 1.008 106 T CB 0.756 69.470 68.868 -0.256 0.000 1.129 106 T HN 0.505 nan 8.240 nan 0.000 0.480 107 T N 0.762 115.304 114.554 -0.020 0.000 2.732 107 T HA 0.110 4.460 4.350 0.000 0.000 0.365 107 T C 0.753 175.528 174.700 0.125 0.000 1.077 107 T CA -0.231 61.915 62.100 0.076 0.000 1.044 107 T CB -0.182 68.734 68.868 0.081 0.000 1.220 107 T HN 0.727 nan 8.240 nan 0.000 0.517 108 Y N -0.512 119.812 120.300 0.041 0.000 2.462 108 Y HA 0.087 4.637 4.550 0.000 0.000 0.293 108 Y C 1.664 177.577 175.900 0.023 0.000 1.195 108 Y CA -0.268 57.859 58.100 0.044 0.000 1.276 108 Y CB 0.083 38.566 38.460 0.040 0.000 1.082 108 Y HN 0.632 nan 8.280 nan 0.000 0.514 109 D N -0.870 119.649 120.400 0.199 0.000 2.338 109 D HA 0.093 4.733 4.640 0.000 0.000 0.224 109 D C 1.802 178.150 176.300 0.080 0.000 0.967 109 D CA 1.513 55.581 54.000 0.114 0.000 0.896 109 D CB 0.239 41.077 40.800 0.063 0.000 1.028 109 D HN 0.363 nan 8.370 nan 0.000 0.493 110 G N 1.068 109.897 108.800 0.048 0.000 2.148 110 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 110 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 110 G C 1.033 175.935 174.900 0.004 0.000 0.981 110 G CA 0.729 45.831 45.100 0.005 0.000 0.670 110 G HN 0.304 nan 8.290 nan 0.000 0.528 111 E N -0.029 120.180 120.200 0.016 0.000 2.045 111 E HA 0.021 4.371 4.350 0.000 0.000 0.190 111 E C 1.576 178.178 176.600 0.004 0.000 0.968 111 E CA 1.482 57.889 56.400 0.012 0.000 0.813 111 E CB 0.009 29.720 29.700 0.018 0.000 0.780 111 E HN 0.904 nan 8.360 nan 0.000 0.455 112 Q N 0.930 120.734 119.800 0.006 0.000 2.365 112 Q HA 0.384 4.724 4.340 0.000 0.000 0.269 112 Q C -0.859 175.138 176.000 -0.004 0.000 1.061 112 Q CA -0.614 55.191 55.803 0.003 0.000 0.816 112 Q CB 1.662 30.407 28.738 0.012 0.000 1.325 112 Q HN -0.151 nan 8.270 nan 0.000 0.446 113 E N 2.575 122.770 120.200 -0.008 0.000 2.415 113 E HA -0.005 4.345 4.350 0.000 0.000 0.263 113 E C 0.080 176.691 176.600 0.018 0.000 0.995 113 E CA 0.136 56.528 56.400 -0.013 0.000 0.915 113 E CB 0.986 30.682 29.700 -0.006 0.000 0.951 113 E HN 0.664 nan 8.360 nan 0.000 0.449 114 I N 2.148 122.737 120.570 0.031 0.000 3.875 114 I HA 0.039 4.209 4.170 0.000 0.000 0.329 114 I C 1.755 177.961 176.117 0.148 0.000 1.295 114 I CA 0.235 61.590 61.300 0.091 0.000 1.129 114 I CB 0.039 38.107 38.000 0.113 0.000 1.008 114 I HN 0.608 nan 8.210 nan 0.000 0.413 115 A N 1.279 124.166 122.820 0.112 0.000 1.954 115 A HA -0.348 3.972 4.320 0.000 0.000 0.222 115 A C 2.213 179.899 177.584 0.170 0.000 1.199 115 A CA 2.588 54.703 52.037 0.131 0.000 0.657 115 A CB -0.718 18.326 19.000 0.073 0.000 0.823 115 A HN 0.735 nan 8.150 nan 0.000 0.463 116 E N -0.904 119.375 120.200 0.131 0.000 2.208 116 E HA -0.041 4.309 4.350 0.000 0.000 0.193 116 E C 1.132 177.839 176.600 0.178 0.000 0.988 116 E CA 1.132 57.600 56.400 0.112 0.000 0.828 116 E CB 0.038 29.773 29.700 0.058 0.000 0.763 116 E HN 0.370 nan 8.360 nan 0.000 0.478 117 V N -0.040 120.021 119.914 0.244 0.000 3.621 117 V HA 0.116 4.236 4.120 0.000 0.000 0.285 117 V C 0.284 176.656 176.094 0.463 0.000 1.346 117 V CA 0.147 62.631 62.300 0.307 0.000 1.104 117 V CB -0.126 31.806 31.823 0.183 0.000 0.913 117 V HN 0.253 nan 8.190 nan 0.000 0.432 118 H N 0.513 119.787 119.070 0.340 0.000 2.667 118 H HA 0.340 4.896 4.556 0.000 0.000 0.353 118 H C -2.860 172.542 175.328 0.122 0.000 1.072 118 H CA -2.591 53.544 56.048 0.145 0.000 1.214 118 H CB 2.880 32.741 29.762 0.165 0.000 1.600 118 H HN 0.023 nan 8.280 nan 0.000 0.527 119 P HA -0.077 nan 4.420 nan 0.000 0.260 119 P C -1.314 175.818 177.300 -0.280 0.000 1.172 119 P CA 0.774 63.606 63.100 -0.448 0.000 0.760 119 P CB 0.513 31.829 31.700 -0.641 0.000 0.773 120 S N 1.568 117.276 115.700 0.014 0.000 2.543 120 S HA 0.282 4.752 4.470 0.000 0.000 0.274 120 S C 0.502 175.132 174.600 0.050 0.000 1.149 120 S CA -0.878 57.320 58.200 -0.004 0.000 0.866 120 S CB 0.543 63.761 63.200 0.030 0.000 1.111 120 S HN 0.130 nan 8.310 nan 0.000 0.457 121 L N 1.184 122.426 121.223 0.031 0.000 2.131 121 L HA 0.022 4.362 4.340 0.000 0.000 0.210 121 L C 2.924 179.817 176.870 0.038 0.000 1.092 121 L CA 1.034 55.896 54.840 0.037 0.000 0.759 121 L CB -0.356 41.720 42.059 0.028 0.000 0.903 121 L HN 0.791 nan 8.230 nan 0.000 0.435 122 R N 0.586 121.108 120.500 0.037 0.000 2.091 122 R HA -0.126 4.214 4.340 0.000 0.000 0.238 122 R C 0.730 177.054 176.300 0.039 0.000 1.136 122 R CA 1.592 57.712 56.100 0.033 0.000 0.959 122 R CB -0.070 30.249 30.300 0.031 0.000 0.856 122 R HN 0.443 nan 8.270 nan 0.000 0.437 123 S N -1.254 114.482 115.700 0.060 0.000 2.406 123 S HA 0.527 4.997 4.470 0.000 0.000 0.224 123 S C 0.196 174.844 174.600 0.079 0.000 1.426 123 S CA -0.330 57.907 58.200 0.061 0.000 1.179 123 S CB 1.767 65.016 63.200 0.082 0.000 1.042 123 S HN 0.290 nan 8.310 nan 0.000 0.479 124 A N 2.817 125.667 122.820 0.050 0.000 1.887 124 A HA 0.021 4.341 4.320 0.000 0.000 0.212 124 A C 1.936 179.534 177.584 0.022 0.000 1.198 124 A CA 0.924 52.995 52.037 0.057 0.000 0.628 124 A CB -0.596 18.430 19.000 0.044 0.000 0.847 124 A HN 0.829 nan 8.150 nan 0.000 0.449 125 D N 0.952 121.348 120.400 -0.007 0.000 2.397 125 D HA -0.196 4.444 4.640 0.000 0.000 0.219 125 D C 1.398 177.640 176.300 -0.096 0.000 0.975 125 D CA 1.502 55.480 54.000 -0.037 0.000 0.940 125 D CB -0.329 40.451 40.800 -0.033 0.000 0.884 125 D HN 0.492 nan 8.370 nan 0.000 0.505 126 I N -1.681 118.791 120.570 -0.164 0.000 2.899 126 I HA 0.121 4.291 4.170 0.000 0.000 0.257 126 I C 0.538 176.368 176.117 -0.478 0.000 1.115 126 I CA 0.024 61.081 61.300 -0.404 0.000 1.451 126 I CB -1.260 36.342 38.000 -0.665 0.000 1.251 126 I HN -0.231 nan 8.210 nan 0.000 0.456 127 F N 2.917 122.867 119.950 -0.001 0.000 2.300 127 F HA 0.452 4.979 4.527 0.000 0.000 0.364 127 F C -1.627 174.161 175.800 -0.019 0.000 1.090 127 F CA -2.532 55.459 58.000 -0.014 0.000 1.200 127 F CB 0.252 39.241 39.000 -0.018 0.000 1.493 127 F HN -0.155 nan 8.300 nan 0.000 0.518 128 P HA -0.255 nan 4.420 nan 0.000 0.217 128 P C 1.421 178.771 177.300 0.084 0.000 1.158 128 P CA 2.013 65.159 63.100 0.077 0.000 0.887 128 P CB 0.219 31.953 31.700 0.056 0.000 0.792 129 K N -1.250 119.173 120.400 0.040 0.000 2.173 129 K HA -0.161 4.160 4.320 0.000 0.000 0.207 129 K C 1.785 178.415 176.600 0.050 0.000 1.046 129 K CA 1.362 57.620 56.287 -0.048 0.000 0.929 129 K CB -0.456 31.828 32.500 -0.360 0.000 0.720 129 K HN 0.146 nan 8.250 nan 0.000 0.453 130 M N 0.369 120.005 119.600 0.061 0.000 2.686 130 M HA -0.040 4.440 4.480 0.000 0.000 0.246 130 M C 1.498 177.845 176.300 0.079 0.000 1.096 130 M CA 1.187 56.527 55.300 0.066 0.000 1.076 130 M CB -0.554 32.091 32.600 0.076 0.000 1.504 130 M HN 0.114 nan 8.290 nan 0.000 0.524 131 R N 0.287 120.840 120.500 0.088 0.000 2.052 131 R HA -0.005 4.335 4.340 0.000 0.000 0.226 131 R C 1.634 177.978 176.300 0.073 0.000 1.145 131 R CA 0.918 57.062 56.100 0.072 0.000 0.952 131 R CB -0.281 30.058 30.300 0.065 0.000 0.847 131 R HN 0.294 nan 8.270 nan 0.000 0.431 132 N N 0.614 119.372 118.700 0.096 0.000 2.651 132 N HA -0.078 4.662 4.740 0.000 0.000 0.193 132 N C -0.140 175.412 175.510 0.070 0.000 1.149 132 N CA 0.626 53.722 53.050 0.077 0.000 0.933 132 N CB -0.052 38.485 38.487 0.082 0.000 0.974 132 N HN 0.077 nan 8.380 nan 0.000 0.448 133 L N 1.041 122.313 121.223 0.082 0.000 2.397 133 L HA 0.155 4.495 4.340 0.000 0.000 0.271 133 L C 1.024 177.918 176.870 0.040 0.000 1.148 133 L CA 0.486 55.365 54.840 0.065 0.000 0.825 133 L CB 0.702 42.800 42.059 0.065 0.000 1.117 133 L HN 0.129 nan 8.230 nan 0.000 0.456 134 T N -1.242 113.330 114.554 0.030 0.000 2.887 134 T HA 0.280 4.630 4.350 0.000 0.000 0.292 134 T C 0.698 175.409 174.700 0.017 0.000 1.087 134 T CA -0.679 61.433 62.100 0.021 0.000 1.009 134 T CB 1.828 70.705 68.868 0.015 0.000 1.203 134 T HN 0.464 nan 8.240 nan 0.000 0.518 135 E N 0.436 120.645 120.200 0.014 0.000 2.209 135 E HA -0.113 4.237 4.350 0.000 0.000 0.196 135 E C 1.902 178.509 176.600 0.011 0.000 0.993 135 E CA 1.537 57.944 56.400 0.012 0.000 0.819 135 E CB -0.086 29.620 29.700 0.011 0.000 0.745 135 E HN 0.678 nan 8.360 nan 0.000 0.477 136 K N 0.131 120.537 120.400 0.010 0.000 1.991 136 K HA -0.152 4.168 4.320 0.000 0.000 0.207 136 K C 1.476 178.082 176.600 0.009 0.000 1.045 136 K CA 1.640 57.932 56.287 0.008 0.000 0.937 136 K CB -0.122 32.381 32.500 0.005 0.000 0.720 136 K HN 0.076 nan 8.250 nan 0.000 0.438 137 D N 1.176 121.583 120.400 0.011 0.000 2.149 137 D HA -0.171 4.469 4.640 0.000 0.000 0.198 137 D C 2.084 178.394 176.300 0.016 0.000 0.990 137 D CA 0.930 54.939 54.000 0.016 0.000 0.839 137 D CB -0.016 40.799 40.800 0.025 0.000 0.948 137 D HN 0.264 nan 8.370 nan 0.000 0.460 138 L N 0.534 121.765 121.223 0.014 0.000 1.973 138 L HA -0.153 4.187 4.340 0.000 0.000 0.208 138 L C 2.651 179.522 176.870 0.002 0.000 1.073 138 L CA 0.711 55.555 54.840 0.008 0.000 0.746 138 L CB -0.576 41.489 42.059 0.010 0.000 0.891 138 L HN -0.086 nan 8.230 nan 0.000 0.433 139 V N 0.446 120.363 119.914 0.006 0.000 2.357 139 V HA -0.414 3.706 4.120 0.000 0.000 0.257 139 V C 2.661 178.758 176.094 0.006 0.000 1.082 139 V CA 2.059 64.363 62.300 0.006 0.000 1.078 139 V CB -1.183 30.645 31.823 0.008 0.000 0.663 139 V HN 0.568 nan 8.190 nan 0.000 0.455 140 A N -0.196 122.629 122.820 0.008 0.000 1.825 140 A HA -0.201 4.119 4.320 0.000 0.000 0.214 140 A C 2.244 179.831 177.584 0.005 0.000 1.206 140 A CA 1.961 54.005 52.037 0.012 0.000 0.609 140 A CB -0.671 18.336 19.000 0.011 0.000 0.851 140 A HN 0.490 nan 8.150 nan 0.000 0.445 141 I N -0.584 119.980 120.570 -0.010 0.000 2.381 141 I HA -0.306 3.864 4.170 0.000 0.000 0.255 141 I C 2.468 178.529 176.117 -0.094 0.000 1.140 141 I CA 1.348 62.613 61.300 -0.058 0.000 1.404 141 I CB -0.131 37.841 38.000 -0.048 0.000 1.075 141 I HN 0.386 nan 8.210 nan 0.000 0.433 142 A N 0.619 123.408 122.820 -0.050 0.000 1.825 142 A HA -0.076 4.245 4.320 0.000 0.000 0.214 142 A C 2.419 179.985 177.584 -0.030 0.000 1.206 142 A CA 1.440 53.447 52.037 -0.049 0.000 0.609 142 A CB -1.731 17.257 19.000 -0.020 0.000 0.851 142 A HN 0.458 nan 8.150 nan 0.000 0.445 143 G N -1.261 107.538 108.800 -0.002 0.000 2.562 143 G HA2 -0.380 3.580 3.960 0.000 0.000 0.223 143 G HA3 -0.380 3.580 3.960 0.000 0.000 0.223 143 G C 1.433 176.346 174.900 0.020 0.000 1.102 143 G CA 1.723 46.830 45.100 0.012 0.000 0.742 143 G HN 0.863 nan 8.290 nan 0.000 0.587 144 H N 0.097 119.095 119.070 -0.120 0.000 2.387 144 H HA 0.061 4.617 4.556 -0.000 0.000 0.299 144 H C 2.545 177.704 175.328 -0.282 0.000 1.090 144 H CA 1.344 57.272 56.048 -0.201 0.000 1.332 144 H CB -0.049 29.525 29.762 -0.314 0.000 1.386 144 H HN 0.401 nan 8.280 nan 0.000 0.516 145 I N 0.269 120.801 120.570 -0.063 0.000 2.202 145 I HA -0.241 3.929 4.170 0.000 0.000 0.242 145 I C 1.867 177.991 176.117 0.012 0.000 1.091 145 I CA 0.954 62.218 61.300 -0.061 0.000 1.368 145 I CB -0.113 37.835 38.000 -0.086 0.000 1.058 145 I HN 0.300 nan 8.210 nan 0.000 0.410 146 L N -0.437 120.783 121.223 -0.005 0.000 2.291 146 L HA -0.073 4.267 4.340 0.000 0.000 0.214 146 L C 2.319 179.164 176.870 -0.043 0.000 1.120 146 L CA 0.379 55.224 54.840 0.009 0.000 0.799 146 L CB -0.516 41.545 42.059 0.004 0.000 0.925 146 L HN 0.071 nan 8.230 nan 0.000 0.446 147 V N -0.754 119.106 119.914 -0.091 0.000 2.426 147 V HA -0.105 4.015 4.120 0.000 0.000 0.242 147 V C 2.454 178.413 176.094 -0.227 0.000 1.036 147 V CA 1.074 63.297 62.300 -0.128 0.000 1.044 147 V CB -0.165 31.613 31.823 -0.076 0.000 0.688 147 V HN 0.327 nan 8.190 nan 0.000 0.462 148 E N 0.392 120.368 120.200 -0.373 0.000 2.108 148 E HA -0.231 4.119 4.350 0.000 0.000 0.203 148 E C -0.051 176.216 176.600 -0.554 0.000 1.022 148 E CA 2.277 58.329 56.400 -0.579 0.000 0.823 148 E CB -1.517 27.560 29.700 -1.039 0.000 0.744 148 E HN 0.528 nan 8.360 nan 0.000 0.456 149 P HA -0.182 nan 4.420 nan 0.000 0.214 149 P C 1.188 178.441 177.300 -0.078 0.000 1.163 149 P CA 1.468 64.483 63.100 -0.142 0.000 0.883 149 P CB -0.160 31.645 31.700 0.175 0.000 0.788 150 K N -0.506 119.840 120.400 -0.090 0.000 2.207 150 K HA -0.180 4.140 4.320 0.000 0.000 0.208 150 K C 2.144 178.695 176.600 -0.083 0.000 1.046 150 K CA 1.960 58.202 56.287 -0.075 0.000 0.929 150 K CB -0.448 31.996 32.500 -0.092 0.000 0.720 150 K HN 0.314 nan 8.250 nan 0.000 0.463 151 I N -2.293 118.209 120.570 -0.113 0.000 2.681 151 I HA -0.072 4.098 4.170 0.000 0.000 0.247 151 I C 1.800 177.876 176.117 -0.068 0.000 1.091 151 I CA 1.088 62.328 61.300 -0.099 0.000 1.442 151 I CB -1.175 36.749 38.000 -0.126 0.000 1.219 151 I HN 0.010 nan 8.210 nan 0.000 0.451 152 L N 1.578 122.757 121.223 -0.073 0.000 2.456 152 L HA 0.086 4.426 4.340 0.000 0.000 0.224 152 L C 1.711 178.585 176.870 0.006 0.000 1.148 152 L CA 0.906 55.733 54.840 -0.022 0.000 0.825 152 L CB -0.955 41.102 42.059 -0.003 0.000 0.937 152 L HN 0.704 nan 8.230 nan 0.000 0.450 153 G N 0.408 109.208 108.800 -0.001 0.000 2.550 153 G HA2 -0.371 3.589 3.960 0.000 0.000 0.277 153 G HA3 -0.371 3.589 3.960 0.000 0.000 0.277 153 G C 0.444 175.347 174.900 0.005 0.000 1.190 153 G CA 0.289 45.384 45.100 -0.009 0.000 0.971 153 G HN 0.260 nan 8.290 nan 0.000 0.559 154 D N 0.758 121.087 120.400 -0.118 0.000 2.219 154 D HA -0.038 4.603 4.640 0.000 0.000 0.205 154 D C 2.278 178.470 176.300 -0.180 0.000 0.970 154 D CA 1.220 55.073 54.000 -0.245 0.000 0.851 154 D CB -0.185 40.239 40.800 -0.627 0.000 0.943 154 D HN 0.572 nan 8.370 nan 0.000 0.488 155 K N 0.213 120.557 120.400 -0.094 0.000 2.444 155 K HA -0.187 4.133 4.320 0.000 0.000 0.200 155 K C 1.844 178.617 176.600 0.288 0.000 1.045 155 K CA 0.687 57.044 56.287 0.117 0.000 0.934 155 K CB -0.099 32.473 32.500 0.120 0.000 0.756 155 K HN 0.453 nan 8.250 nan 0.000 0.477 156 W N 0.520 121.830 121.300 0.017 0.000 2.452 156 W HA -0.129 4.531 4.660 -0.000 0.000 0.313 156 W C 1.929 178.509 176.519 0.101 0.000 1.176 156 W CA 1.089 58.473 57.345 0.065 0.000 1.350 156 W CB -0.163 29.321 29.460 0.039 0.000 1.148 156 W HN 0.109 nan 8.180 nan 0.000 0.498 157 G N 0.487 109.283 108.800 -0.006 0.000 2.404 157 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 157 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 157 G C 0.840 175.750 174.900 0.017 0.000 1.189 157 G CA 0.629 45.642 45.100 -0.145 0.000 0.789 157 G HN 0.341 nan 8.290 nan 0.000 0.533 158 G N -0.582 108.330 108.800 0.186 0.000 2.636 158 G HA2 0.499 4.459 3.960 0.000 0.000 0.246 158 G HA3 0.499 4.459 3.960 0.000 0.000 0.246 158 G C -0.001 175.105 174.900 0.344 0.000 1.216 158 G CA 0.371 45.679 45.100 0.347 0.000 0.854 158 G HN 0.667 nan 8.290 nan 0.000 0.572 159 G N -1.617 107.322 108.800 0.232 0.000 2.680 159 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 159 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 159 G C 0.330 175.056 174.900 -0.290 0.000 1.355 159 G CA -0.041 45.175 45.100 0.194 0.000 0.903 159 G HN 0.747 nan 8.290 nan 0.000 0.474 160 K N -1.518 118.076 120.400 -1.343 0.000 10.999 160 K HA -0.352 3.968 4.320 0.000 0.000 0.527 160 K C 2.098 178.453 176.600 -0.408 0.000 0.419 160 K CA 2.381 58.053 56.287 -1.026 0.000 1.889 160 K CB -1.790 30.400 32.500 -0.516 0.000 0.812 160 K HN 0.299 nan 8.250 nan 0.000 1.235 161 V N 0.147 119.894 119.914 -0.279 0.000 2.236 161 V HA -0.325 3.795 4.120 0.000 0.000 0.255 161 V C 2.189 178.145 176.094 -0.230 0.000 1.068 161 V CA 2.707 64.837 62.300 -0.283 0.000 1.044 161 V CB -0.674 30.886 31.823 -0.439 0.000 0.653 161 V HN 0.307 nan 8.190 nan 0.000 0.448 162 Y N -2.550 117.820 120.300 0.116 0.000 2.286 162 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 162 Y C 1.425 177.475 175.900 0.251 0.000 1.124 162 Y CA -0.495 57.706 58.100 0.168 0.000 1.178 162 Y CB -0.792 37.770 38.460 0.169 0.000 1.010 162 Y HN 0.147 nan 8.280 nan 0.000 0.536 163 Y N 0.000 120.403 120.300 0.172 0.000 2.660 163 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 163 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 163 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758