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 1g3n_1_F DATA FIRST_RESID 6 DATA SEQUENCE GNELASAAAR GDLEQLTSLL QNNVNVNAQN GFGRTALQVM KLGNPEIARR DATA SEQUENCE LLLRGANPDL KDRTGFAVIH DAARAGFLDT LQTLLEFQAD VNIEDNEGNL DATA SEQUENCE PLHLAAKEGH LRVVEFLVKH TASNVGHRNH KGDTACDLAR LYGRNEVVSL DATA SEQUENCE MQANG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.906 174.900 0.010 0.000 0.946 6 G CA 0.000 45.102 45.100 0.003 0.000 0.502 7 N N -0.438 118.266 118.700 0.007 0.000 2.250 7 N HA 0.048 4.788 4.740 -0.000 0.000 0.181 7 N C 1.735 177.259 175.510 0.024 0.000 1.017 7 N CA 1.292 54.353 53.050 0.019 0.000 0.866 7 N CB 0.160 38.650 38.487 0.004 0.000 0.985 7 N HN 0.463 nan 8.380 nan 0.000 0.429 8 E N 0.472 120.679 120.200 0.012 0.000 2.150 8 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 8 E C 1.662 178.266 176.600 0.007 0.000 0.985 8 E CA 0.415 56.821 56.400 0.010 0.000 0.814 8 E CB -0.193 29.510 29.700 0.004 0.000 0.752 8 E HN 0.226 nan 8.360 nan 0.000 0.466 9 L N 0.112 121.338 121.223 0.005 0.000 2.046 9 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 9 L C 2.155 179.026 176.870 0.001 0.000 1.077 9 L CA 2.165 57.004 54.840 -0.001 0.000 0.747 9 L CB -0.894 41.164 42.059 -0.003 0.000 0.896 9 L HN 0.169 nan 8.230 nan 0.000 0.432 10 A N -1.806 121.022 122.820 0.014 0.000 1.933 10 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 10 A C 2.522 180.119 177.584 0.021 0.000 1.175 10 A CA 1.908 53.959 52.037 0.023 0.000 0.628 10 A CB -1.041 17.990 19.000 0.051 0.000 0.814 10 A HN 0.500 nan 8.150 nan 0.000 0.444 11 S N -0.839 114.877 115.700 0.028 0.000 2.406 11 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 11 S C 2.118 176.719 174.600 0.002 0.000 1.020 11 S CA 1.255 59.469 58.200 0.024 0.000 0.965 11 S CB -0.368 62.853 63.200 0.034 0.000 0.798 11 S HN 0.746 nan 8.310 nan 0.000 0.488 12 A N 1.150 123.968 122.820 -0.003 0.000 1.897 12 A HA 0.274 4.594 4.320 -0.000 0.000 0.215 12 A C 2.383 179.952 177.584 -0.025 0.000 1.181 12 A CA 1.606 53.635 52.037 -0.014 0.000 0.620 12 A CB -1.191 17.800 19.000 -0.014 0.000 0.821 12 A HN 0.636 nan 8.150 nan 0.000 0.443 13 A N 0.003 122.808 122.820 -0.026 0.000 1.898 13 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 13 A C 2.513 180.070 177.584 -0.045 0.000 1.181 13 A CA 2.043 54.056 52.037 -0.040 0.000 0.620 13 A CB -1.060 17.918 19.000 -0.037 0.000 0.819 13 A HN 1.021 nan 8.150 nan 0.000 0.442 14 A N 0.959 123.760 122.820 -0.032 0.000 1.883 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 14 A C 2.153 179.710 177.584 -0.044 0.000 1.186 14 A CA 1.840 53.855 52.037 -0.038 0.000 0.624 14 A CB -0.544 18.441 19.000 -0.026 0.000 0.822 14 A HN 0.706 nan 8.150 nan 0.000 0.444 15 R N -1.080 119.400 120.500 -0.034 0.000 2.313 15 R HA 0.318 4.658 4.340 -0.000 0.000 0.199 15 R C 1.061 177.334 176.300 -0.045 0.000 0.958 15 R CA 0.636 56.715 56.100 -0.036 0.000 1.047 15 R CB -0.696 29.590 30.300 -0.023 0.000 0.955 15 R HN 0.839 nan 8.270 nan 0.000 0.481 16 G N 1.730 110.498 108.800 -0.053 0.000 2.246 16 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 16 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 16 G C -0.654 174.216 174.900 -0.051 0.000 1.055 16 G CA 0.344 45.406 45.100 -0.064 0.000 0.851 16 G HN 0.504 nan 8.290 nan 0.000 0.500 17 D N 0.203 120.579 120.400 -0.040 0.000 2.517 17 D HA 0.282 4.922 4.640 -0.000 0.000 0.220 17 D C 1.731 178.011 176.300 -0.033 0.000 1.158 17 D CA -0.583 53.397 54.000 -0.032 0.000 0.992 17 D CB 0.309 41.095 40.800 -0.024 0.000 1.058 17 D HN 0.154 nan 8.370 nan 0.000 0.516 18 L N 3.656 124.856 121.223 -0.038 0.000 1.990 18 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 18 L C 2.067 178.919 176.870 -0.029 0.000 1.072 18 L CA 1.878 56.696 54.840 -0.037 0.000 0.755 18 L CB -0.437 41.599 42.059 -0.039 0.000 0.889 18 L HN 0.371 nan 8.230 nan 0.000 0.432 19 E N -0.271 119.915 120.200 -0.024 0.000 2.026 19 E HA -0.366 3.984 4.350 -0.000 0.000 0.206 19 E C 2.154 178.744 176.600 -0.017 0.000 1.028 19 E CA 2.194 58.583 56.400 -0.019 0.000 0.845 19 E CB -0.509 29.181 29.700 -0.017 0.000 0.772 19 E HN 0.677 nan 8.360 nan 0.000 0.462 20 Q N 0.712 120.502 119.800 -0.017 0.000 2.112 20 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 20 Q C 2.449 178.440 176.000 -0.015 0.000 0.987 20 Q CA 2.097 57.892 55.803 -0.014 0.000 0.858 20 Q CB -0.840 27.890 28.738 -0.013 0.000 0.905 20 Q HN 0.380 nan 8.270 nan 0.000 0.420 21 L N -0.134 121.076 121.223 -0.020 0.000 2.042 21 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 21 L C 2.005 178.862 176.870 -0.022 0.000 1.076 21 L CA 2.448 57.274 54.840 -0.023 0.000 0.749 21 L CB -0.821 41.219 42.059 -0.032 0.000 0.893 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 T N -1.027 113.514 114.554 -0.021 0.000 2.867 22 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 22 T C 1.944 176.636 174.700 -0.013 0.000 1.057 22 T CA 1.300 63.389 62.100 -0.018 0.000 1.136 22 T CB -0.226 68.631 68.868 -0.018 0.000 0.874 22 T HN 0.416 nan 8.240 nan 0.000 0.466 23 S N 1.804 117.496 115.700 -0.012 0.000 2.349 23 S HA -0.022 4.448 4.470 -0.000 0.000 0.216 23 S C 2.071 176.666 174.600 -0.008 0.000 1.033 23 S CA 1.053 59.248 58.200 -0.009 0.000 1.021 23 S CB -0.712 62.483 63.200 -0.008 0.000 0.968 23 S HN 0.368 nan 8.310 nan 0.000 0.426 24 L N 1.182 122.400 121.223 -0.009 0.000 2.103 24 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 24 L C 1.946 178.811 176.870 -0.009 0.000 1.080 24 L CA 1.159 55.994 54.840 -0.008 0.000 0.764 24 L CB -0.712 41.342 42.059 -0.009 0.000 0.890 24 L HN 0.294 nan 8.230 nan 0.000 0.435 25 L N -0.579 120.637 121.223 -0.011 0.000 2.650 25 L HA -0.092 4.248 4.340 -0.000 0.000 0.235 25 L C 1.852 178.718 176.870 -0.007 0.000 1.149 25 L CA 0.387 55.220 54.840 -0.011 0.000 0.887 25 L CB -0.195 41.854 42.059 -0.017 0.000 1.021 25 L HN 0.407 nan 8.230 nan 0.000 0.441 26 Q N -0.913 118.883 119.800 -0.006 0.000 2.281 26 Q HA 0.100 4.440 4.340 -0.000 0.000 0.215 26 Q C 0.661 176.660 176.000 -0.002 0.000 0.867 26 Q CA -0.037 55.764 55.803 -0.003 0.000 0.940 26 Q CB 0.598 29.334 28.738 -0.004 0.000 1.111 26 Q HN 0.399 nan 8.270 nan 0.000 0.513 27 N N 1.759 120.458 118.700 -0.003 0.000 2.346 27 N HA 0.035 4.775 4.740 -0.000 0.000 0.225 27 N C -0.671 174.839 175.510 -0.001 0.000 1.144 27 N CA 0.080 53.129 53.050 -0.002 0.000 0.837 27 N CB 0.206 38.691 38.487 -0.003 0.000 1.069 27 N HN 0.135 nan 8.380 nan 0.000 0.487 28 N N 0.665 119.364 118.700 -0.001 0.000 2.686 28 N HA -0.171 4.568 4.740 -0.000 0.000 0.261 28 N C -0.225 175.285 175.510 -0.000 0.000 1.001 28 N CA 0.447 53.497 53.050 0.000 0.000 0.764 28 N CB -0.938 37.550 38.487 0.001 0.000 0.898 28 N HN 0.187 nan 8.380 nan 0.000 0.544 29 V N 0.383 120.296 119.914 -0.001 0.000 3.463 29 V HA 0.311 4.431 4.120 -0.000 0.000 0.302 29 V C 0.659 176.753 176.094 -0.001 0.000 1.097 29 V CA -0.897 61.402 62.300 -0.002 0.000 1.003 29 V CB 1.865 33.686 31.823 -0.003 0.000 1.229 29 V HN 0.477 nan 8.190 nan 0.000 0.444 30 N N 0.717 119.416 118.700 -0.000 0.000 2.500 30 N HA 0.222 4.962 4.740 -0.000 0.000 0.236 30 N C 0.890 176.400 175.510 -0.000 0.000 1.022 30 N CA 0.061 53.112 53.050 0.001 0.000 0.935 30 N CB 1.523 40.011 38.487 0.002 0.000 1.147 30 N HN 0.662 nan 8.380 nan 0.000 0.512 31 V N 1.753 121.665 119.914 -0.003 0.000 2.469 31 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 31 V C 1.122 177.214 176.094 -0.003 0.000 1.064 31 V CA 1.358 63.654 62.300 -0.007 0.000 1.066 31 V CB -0.413 31.402 31.823 -0.014 0.000 0.667 31 V HN 0.698 nan 8.190 nan 0.000 0.461 32 N N 1.444 120.145 118.700 0.002 0.000 2.383 32 N HA 0.322 5.062 4.740 -0.000 0.000 0.192 32 N C 0.705 176.222 175.510 0.011 0.000 1.141 32 N CA 0.775 53.829 53.050 0.007 0.000 0.851 32 N CB 0.295 38.787 38.487 0.009 0.000 0.976 32 N HN 0.704 nan 8.380 nan 0.000 0.465 33 A N 0.972 123.798 122.820 0.009 0.000 2.440 33 A HA 0.138 4.458 4.320 -0.000 0.000 0.251 33 A C 0.417 178.011 177.584 0.017 0.000 1.089 33 A CA -0.147 51.896 52.037 0.010 0.000 0.779 33 A CB 0.423 19.427 19.000 0.006 0.000 1.022 33 A HN 0.201 nan 8.150 nan 0.000 0.492 34 Q N 1.407 121.218 119.800 0.019 0.000 2.261 34 Q HA 0.212 4.552 4.340 -0.000 0.000 0.252 34 Q C 0.127 176.142 176.000 0.026 0.000 0.915 34 Q CA -0.808 55.013 55.803 0.030 0.000 0.915 34 Q CB 1.056 29.814 28.738 0.033 0.000 1.204 34 Q HN 0.916 nan 8.270 nan 0.000 0.421 35 N N 0.359 119.089 118.700 0.049 0.000 2.332 35 N HA 0.027 4.767 4.740 -0.000 0.000 0.282 35 N C 0.908 176.398 175.510 -0.033 0.000 1.288 35 N CA -0.008 53.062 53.050 0.033 0.000 0.949 35 N CB -0.167 38.386 38.487 0.109 0.000 1.108 35 N HN 0.617 nan 8.380 nan 0.000 0.542 36 G N -2.331 106.367 108.800 -0.169 0.000 2.882 36 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.206 36 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.206 36 G C -0.093 174.513 174.900 -0.490 0.000 1.155 36 G CA 0.118 45.006 45.100 -0.353 0.000 0.800 36 G HN 0.459 nan 8.290 nan 0.000 0.524 37 F N -0.589 119.367 119.950 0.010 0.000 2.683 37 F HA 0.356 4.883 4.527 -0.000 0.000 0.306 37 F C 1.682 177.493 175.800 0.017 0.000 1.102 37 F CA -0.385 57.623 58.000 0.014 0.000 1.244 37 F CB 0.686 39.695 39.000 0.015 0.000 1.029 37 F HN 0.126 nan 8.300 nan 0.000 0.545 38 G N 1.220 110.098 108.800 0.132 0.000 2.160 38 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 38 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 38 G C 0.167 175.128 174.900 0.102 0.000 1.008 38 G CA -0.150 45.006 45.100 0.093 0.000 0.724 38 G HN 0.264 nan 8.290 nan 0.000 0.514 39 R N -0.030 120.545 120.500 0.126 0.000 2.803 39 R HA 0.766 5.106 4.340 -0.000 0.000 0.276 39 R C 0.694 177.042 176.300 0.079 0.000 0.978 39 R CA 0.206 56.368 56.100 0.102 0.000 0.939 39 R CB 1.232 31.599 30.300 0.111 0.000 1.179 39 R HN 0.360 nan 8.270 nan 0.000 0.472 40 T N -1.100 113.488 114.554 0.056 0.000 2.934 40 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 40 T C 1.180 175.897 174.700 0.027 0.000 1.005 40 T CA -0.248 61.874 62.100 0.037 0.000 1.041 40 T CB 1.769 70.653 68.868 0.026 0.000 1.042 40 T HN 0.499 nan 8.240 nan 0.000 0.505 41 A N 1.217 124.045 122.820 0.014 0.000 1.892 41 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 41 A C 2.129 179.704 177.584 -0.015 0.000 1.188 41 A CA 1.788 53.824 52.037 -0.000 0.000 0.631 41 A CB -1.111 17.883 19.000 -0.009 0.000 0.822 41 A HN 0.872 nan 8.150 nan 0.000 0.447 42 L N -0.086 121.125 121.223 -0.020 0.000 2.083 42 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 42 L C 2.458 179.318 176.870 -0.017 0.000 1.083 42 L CA 2.353 57.173 54.840 -0.033 0.000 0.752 42 L CB -0.695 41.341 42.059 -0.039 0.000 0.899 42 L HN 0.537 nan 8.230 nan 0.000 0.433 43 Q N -0.869 118.934 119.800 0.006 0.000 2.046 43 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 43 Q C 1.925 177.930 176.000 0.008 0.000 0.975 43 Q CA 1.965 57.781 55.803 0.022 0.000 0.836 43 Q CB -0.327 28.440 28.738 0.048 0.000 0.896 43 Q HN 0.612 nan 8.270 nan 0.000 0.428 44 V N -0.908 119.008 119.914 0.002 0.000 3.646 44 V HA 0.121 4.241 4.120 -0.000 0.000 0.277 44 V C 0.896 176.970 176.094 -0.033 0.000 1.274 44 V CA -0.270 62.022 62.300 -0.014 0.000 1.164 44 V CB -1.350 30.469 31.823 -0.008 0.000 0.926 44 V HN 0.269 nan 8.190 nan 0.000 0.442 45 M N 0.073 119.650 119.600 -0.039 0.000 2.245 45 M HA 0.268 4.748 4.480 -0.000 0.000 0.312 45 M C 0.334 176.582 176.300 -0.087 0.000 1.070 45 M CA 0.061 55.324 55.300 -0.062 0.000 1.162 45 M CB -0.155 32.402 32.600 -0.073 0.000 1.448 45 M HN 0.055 nan 8.290 nan 0.000 0.446 46 K N 2.778 123.113 120.400 -0.109 0.000 2.166 46 K HA 0.183 4.503 4.320 -0.000 0.000 0.273 46 K C 0.197 176.651 176.600 -0.244 0.000 1.095 46 K CA 0.258 56.454 56.287 -0.152 0.000 0.985 46 K CB -0.758 31.658 32.500 -0.139 0.000 1.172 46 K HN 0.857 nan 8.250 nan 0.000 0.401 47 L N 2.079 123.137 121.223 -0.274 0.000 2.197 47 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 47 L C 2.002 178.328 176.870 -0.907 0.000 1.095 47 L CA 1.539 56.135 54.840 -0.406 0.000 0.764 47 L CB -0.329 41.629 42.059 -0.169 0.000 0.897 47 L HN 0.835 nan 8.230 nan 0.000 0.436 48 G N -1.135 106.980 108.800 -1.141 0.000 2.679 48 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 48 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 48 G C 0.735 175.334 174.900 -0.501 0.000 1.137 48 G CA -0.012 44.367 45.100 -1.201 0.000 0.787 48 G HN 0.222 nan 8.290 nan 0.000 0.534 49 N N 0.793 119.278 118.700 -0.359 0.000 2.817 49 N HA 0.207 4.947 4.740 -0.000 0.000 0.234 49 N C -1.373 174.038 175.510 -0.164 0.000 1.066 49 N CA -1.977 50.949 53.050 -0.207 0.000 0.926 49 N CB 1.857 40.247 38.487 -0.162 0.000 1.176 49 N HN 0.002 nan 8.380 nan 0.000 0.506 50 P HA -0.170 nan 4.420 nan 0.000 0.218 50 P C 0.864 178.112 177.300 -0.086 0.000 1.146 50 P CA 0.983 64.025 63.100 -0.097 0.000 0.813 50 P CB 0.683 32.345 31.700 -0.065 0.000 0.778 51 E N 0.102 120.254 120.200 -0.079 0.000 2.150 51 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 51 E C 2.051 178.599 176.600 -0.086 0.000 0.985 51 E CA 0.750 57.109 56.400 -0.068 0.000 0.814 51 E CB -0.848 28.820 29.700 -0.053 0.000 0.752 51 E HN 0.057 nan 8.360 nan 0.000 0.466 52 I N 0.759 121.272 120.570 -0.096 0.000 2.226 52 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 52 I C 2.275 178.320 176.117 -0.119 0.000 1.100 52 I CA 1.421 62.662 61.300 -0.098 0.000 1.374 52 I CB -1.600 36.341 38.000 -0.099 0.000 1.057 52 I HN 0.198 nan 8.210 nan 0.000 0.413 53 A N 0.686 123.425 122.820 -0.135 0.000 1.873 53 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 53 A C 2.546 179.969 177.584 -0.269 0.000 1.186 53 A CA 1.698 53.633 52.037 -0.171 0.000 0.616 53 A CB -0.697 18.217 19.000 -0.143 0.000 0.823 53 A HN 0.341 nan 8.150 nan 0.000 0.442 54 R N -0.363 119.993 120.500 -0.240 0.000 2.091 54 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 54 R C 2.399 178.510 176.300 -0.316 0.000 1.136 54 R CA 1.821 57.726 56.100 -0.325 0.000 0.959 54 R CB -0.245 30.003 30.300 -0.086 0.000 0.856 54 R HN 0.542 nan 8.270 nan 0.000 0.437 55 R N 0.093 120.490 120.500 -0.172 0.000 2.075 55 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 55 R C 2.469 178.685 176.300 -0.141 0.000 1.126 55 R CA 1.396 57.426 56.100 -0.117 0.000 0.963 55 R CB -0.384 29.874 30.300 -0.070 0.000 0.858 55 R HN 0.269 nan 8.270 nan 0.000 0.435 56 L N 0.780 121.908 121.223 -0.158 0.000 2.046 56 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 56 L C 2.402 179.168 176.870 -0.173 0.000 1.077 56 L CA 1.263 56.022 54.840 -0.134 0.000 0.747 56 L CB -0.434 41.555 42.059 -0.117 0.000 0.896 56 L HN 0.203 nan 8.230 nan 0.000 0.432 57 L N -1.069 119.954 121.223 -0.333 0.000 2.017 57 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 57 L C 2.436 179.174 176.870 -0.220 0.000 1.073 57 L CA 0.708 55.297 54.840 -0.417 0.000 0.745 57 L CB -0.514 40.889 42.059 -1.093 0.000 0.894 57 L HN 0.216 nan 8.230 nan 0.000 0.432 58 L N -0.348 120.733 121.223 -0.238 0.000 2.349 58 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 58 L C 2.038 178.942 176.870 0.057 0.000 1.130 58 L CA 1.590 56.484 54.840 0.090 0.000 0.791 58 L CB -0.631 41.476 42.059 0.081 0.000 0.918 58 L HN 0.144 nan 8.230 nan 0.000 0.444 59 R N -1.181 119.316 120.500 -0.005 0.000 2.586 59 R HA 0.335 4.675 4.340 -0.000 0.000 0.336 59 R C 1.004 177.308 176.300 0.007 0.000 1.060 59 R CA 0.602 56.705 56.100 0.004 0.000 1.079 59 R CB 0.060 30.353 30.300 -0.013 0.000 1.317 59 R HN 0.339 nan 8.270 nan 0.000 0.568 60 G N -0.018 108.793 108.800 0.019 0.000 2.176 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 60 G C 0.325 175.229 174.900 0.007 0.000 0.986 60 G CA -0.012 45.102 45.100 0.023 0.000 0.643 60 G HN 0.499 nan 8.290 nan 0.000 0.522 61 A N 0.214 123.021 122.820 -0.021 0.000 2.566 61 A HA 0.438 4.758 4.320 -0.000 0.000 0.245 61 A C 0.580 178.158 177.584 -0.009 0.000 1.056 61 A CA 0.811 52.831 52.037 -0.028 0.000 0.757 61 A CB 0.140 19.101 19.000 -0.065 0.000 0.979 61 A HN 0.757 nan 8.150 nan 0.000 0.508 62 N N 3.759 122.461 118.700 0.004 0.000 2.406 62 N HA 0.234 4.974 4.740 -0.000 0.000 0.251 62 N C -1.223 174.294 175.510 0.012 0.000 1.069 62 N CA -2.191 50.869 53.050 0.017 0.000 0.947 62 N CB 1.177 39.676 38.487 0.020 0.000 1.111 62 N HN 0.364 nan 8.380 nan 0.000 0.497 63 P HA -0.047 nan 4.420 nan 0.000 0.219 63 P C -0.196 177.112 177.300 0.013 0.000 1.150 63 P CA 0.983 64.089 63.100 0.011 0.000 0.814 63 P CB 0.494 32.208 31.700 0.023 0.000 0.787 64 D N -0.006 120.405 120.400 0.018 0.000 2.324 64 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 64 D C 0.763 177.082 176.300 0.032 0.000 1.095 64 D CA 0.177 54.188 54.000 0.018 0.000 0.871 64 D CB -0.102 40.708 40.800 0.016 0.000 0.906 64 D HN 0.290 nan 8.370 nan 0.000 0.522 65 L N 1.010 122.254 121.223 0.035 0.000 2.360 65 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 65 L C 0.646 177.554 176.870 0.064 0.000 1.121 65 L CA 0.033 54.898 54.840 0.042 0.000 0.845 65 L CB 0.623 42.703 42.059 0.035 0.000 1.143 65 L HN -0.392 nan 8.230 nan 0.000 0.452 66 K N 2.242 122.681 120.400 0.065 0.000 2.164 66 K HA 0.284 4.604 4.320 -0.000 0.000 0.258 66 K C -0.592 176.047 176.600 0.064 0.000 0.951 66 K CA -0.896 55.441 56.287 0.083 0.000 0.844 66 K CB 1.559 34.092 32.500 0.056 0.000 1.099 66 K HN 0.544 nan 8.250 nan 0.000 0.435 67 D N 1.123 121.576 120.400 0.088 0.000 2.451 67 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 67 D C 0.802 177.127 176.300 0.042 0.000 1.201 67 D CA -0.425 53.622 54.000 0.078 0.000 1.028 67 D CB 0.624 41.494 40.800 0.116 0.000 1.095 67 D HN 0.335 nan 8.370 nan 0.000 0.539 68 R N -1.108 119.422 120.500 0.049 0.000 2.153 68 R HA -0.156 4.184 4.340 -0.000 0.000 0.252 68 R C 1.768 178.070 176.300 0.003 0.000 1.158 68 R CA 2.274 58.392 56.100 0.029 0.000 0.975 68 R CB -0.712 29.616 30.300 0.047 0.000 0.871 68 R HN 0.773 nan 8.270 nan 0.000 0.450 69 T N -3.408 111.162 114.554 0.025 0.000 3.148 69 T HA 0.154 4.503 4.350 -0.000 0.000 0.253 69 T C 1.110 175.623 174.700 -0.313 0.000 1.134 69 T CA 0.595 62.682 62.100 -0.022 0.000 1.051 69 T CB 0.526 69.494 68.868 0.166 0.000 0.959 69 T HN 0.419 nan 8.240 nan 0.000 0.525 70 G N 0.777 109.413 108.800 -0.273 0.000 2.149 70 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.235 70 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.235 70 G C -0.279 174.267 174.900 -0.590 0.000 1.018 70 G CA -0.310 44.535 45.100 -0.424 0.000 0.728 70 G HN 0.526 nan 8.290 nan 0.000 0.508 71 F N 0.227 120.195 119.950 0.030 0.000 2.538 71 F HA 0.848 5.375 4.527 -0.000 0.000 0.325 71 F C 0.510 176.421 175.800 0.186 0.000 1.066 71 F CA -0.533 57.530 58.000 0.105 0.000 0.946 71 F CB 2.031 41.066 39.000 0.058 0.000 1.199 71 F HN 0.336 nan 8.300 nan 0.000 0.473 72 A N 0.875 124.036 122.820 0.567 0.000 2.350 72 A HA 0.679 4.999 4.320 -0.000 0.000 0.318 72 A C 0.589 178.274 177.584 0.169 0.000 1.132 72 A CA -0.621 51.560 52.037 0.240 0.000 0.811 72 A CB 0.848 19.896 19.000 0.080 0.000 1.313 72 A HN 0.613 nan 8.150 nan 0.000 0.454 73 V N 0.960 120.917 119.914 0.072 0.000 2.343 73 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 73 V C 2.237 178.349 176.094 0.029 0.000 1.051 73 V CA 2.212 64.539 62.300 0.045 0.000 1.036 73 V CB -1.133 30.697 31.823 0.011 0.000 0.654 73 V HN 0.836 nan 8.190 nan 0.000 0.451 74 I N -0.358 120.198 120.570 -0.022 0.000 2.423 74 I HA -0.326 3.844 4.170 -0.000 0.000 0.254 74 I C 2.460 178.566 176.117 -0.018 0.000 1.151 74 I CA 1.743 63.020 61.300 -0.039 0.000 1.421 74 I CB -0.147 37.803 38.000 -0.082 0.000 1.079 74 I HN 0.415 nan 8.210 nan 0.000 0.431 75 H N 0.398 119.518 119.070 0.083 0.000 2.270 75 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 75 H C 1.897 177.233 175.328 0.013 0.000 1.077 75 H CA 1.909 58.008 56.048 0.086 0.000 1.294 75 H CB -0.047 29.827 29.762 0.187 0.000 1.371 75 H HN 0.355 nan 8.280 nan 0.000 0.491 76 D N 0.392 120.854 120.400 0.104 0.000 2.178 76 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 76 D C 2.235 178.564 176.300 0.049 0.000 0.980 76 D CA 1.074 55.076 54.000 0.004 0.000 0.842 76 D CB -0.206 40.575 40.800 -0.031 0.000 0.948 76 D HN 0.427 nan 8.370 nan 0.000 0.472 77 A N 1.471 124.335 122.820 0.072 0.000 1.855 77 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 77 A C 2.404 180.023 177.584 0.058 0.000 1.191 77 A CA 2.055 54.155 52.037 0.105 0.000 0.613 77 A CB -0.740 18.311 19.000 0.085 0.000 0.829 77 A HN 0.227 nan 8.150 nan 0.000 0.442 78 A N -0.163 122.694 122.820 0.063 0.000 1.908 78 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 78 A C 2.251 179.883 177.584 0.079 0.000 1.181 78 A CA 2.014 54.093 52.037 0.070 0.000 0.627 78 A CB -0.506 18.562 19.000 0.114 0.000 0.818 78 A HN 0.577 nan 8.150 nan 0.000 0.445 79 R N -0.609 119.937 120.500 0.077 0.000 2.148 79 R HA 0.030 4.370 4.340 -0.000 0.000 0.227 79 R C 1.878 178.234 176.300 0.094 0.000 1.103 79 R CA 1.238 57.390 56.100 0.088 0.000 0.983 79 R CB -0.267 30.037 30.300 0.006 0.000 0.874 79 R HN 0.428 nan 8.270 nan 0.000 0.451 80 A N -0.475 122.311 122.820 -0.056 0.000 2.147 80 A HA 0.263 4.583 4.320 -0.000 0.000 0.211 80 A C 1.280 178.382 177.584 -0.805 0.000 1.160 80 A CA 0.563 52.461 52.037 -0.232 0.000 0.781 80 A CB 0.092 19.073 19.000 -0.031 0.000 0.842 80 A HN 0.497 nan 8.150 nan 0.000 0.475 81 G N -1.508 106.793 108.800 -0.832 0.000 2.171 81 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.238 81 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.238 81 G C -0.220 174.250 174.900 -0.717 0.000 1.039 81 G CA 0.032 44.521 45.100 -1.019 0.000 0.759 81 G HN 0.315 nan 8.290 nan 0.000 0.501 82 F N 0.459 120.284 119.950 -0.208 0.000 2.467 82 F HA 0.457 4.984 4.527 -0.000 0.000 0.349 82 F C 1.569 177.290 175.800 -0.131 0.000 1.182 82 F CA -1.056 56.855 58.000 -0.147 0.000 1.279 82 F CB 0.803 39.735 39.000 -0.113 0.000 1.626 82 F HN 0.132 nan 8.300 nan 0.000 0.596 83 L N 1.947 123.143 121.223 -0.043 0.000 2.013 83 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 83 L C 2.180 178.973 176.870 -0.129 0.000 1.073 83 L CA 2.151 56.921 54.840 -0.116 0.000 0.753 83 L CB -0.676 41.277 42.059 -0.177 0.000 0.890 83 L HN 0.500 nan 8.230 nan 0.000 0.432 84 D N -2.465 117.892 120.400 -0.071 0.000 2.104 84 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 84 D C 1.844 178.117 176.300 -0.046 0.000 0.994 84 D CA 2.008 55.962 54.000 -0.076 0.000 0.830 84 D CB -1.160 39.615 40.800 -0.041 0.000 0.959 84 D HN 0.337 nan 8.370 nan 0.000 0.452 85 T N 0.893 115.445 114.554 -0.004 0.000 2.708 85 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 85 T C 1.976 176.678 174.700 0.004 0.000 1.037 85 T CA 1.107 63.200 62.100 -0.011 0.000 1.146 85 T CB -0.521 68.340 68.868 -0.010 0.000 0.865 85 T HN 0.215 nan 8.240 nan 0.000 0.435 86 L N 0.508 121.740 121.223 0.015 0.000 2.083 86 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 86 L C 2.598 179.492 176.870 0.039 0.000 1.083 86 L CA 1.531 56.391 54.840 0.033 0.000 0.752 86 L CB -0.338 41.747 42.059 0.045 0.000 0.899 86 L HN 0.304 nan 8.230 nan 0.000 0.433 87 Q N -1.000 118.777 119.800 -0.038 0.000 2.049 87 Q HA -0.208 4.132 4.340 -0.000 0.000 0.198 87 Q C 2.195 178.226 176.000 0.052 0.000 0.971 87 Q CA 2.040 57.820 55.803 -0.039 0.000 0.833 87 Q CB -0.239 28.363 28.738 -0.226 0.000 0.896 87 Q HN 0.620 nan 8.270 nan 0.000 0.434 88 T N 0.017 114.598 114.554 0.045 0.000 2.962 88 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 88 T C 1.770 176.579 174.700 0.181 0.000 1.088 88 T CA 0.591 62.764 62.100 0.123 0.000 1.127 88 T CB -0.068 68.843 68.868 0.071 0.000 0.883 88 T HN 0.143 nan 8.240 nan 0.000 0.493 89 L N -0.096 121.188 121.223 0.102 0.000 2.072 89 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 89 L C 2.689 179.654 176.870 0.159 0.000 1.079 89 L CA 0.973 55.873 54.840 0.099 0.000 0.752 89 L CB -0.367 41.719 42.059 0.045 0.000 0.906 89 L HN 0.285 nan 8.230 nan 0.000 0.436 90 L N -0.453 120.858 121.223 0.145 0.000 2.056 90 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 90 L C 2.538 179.491 176.870 0.138 0.000 1.078 90 L CA 1.206 56.129 54.840 0.139 0.000 0.749 90 L CB -0.523 41.636 42.059 0.167 0.000 0.901 90 L HN 0.323 nan 8.230 nan 0.000 0.433 91 E N 0.366 120.661 120.200 0.157 0.000 2.187 91 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 91 E C 0.849 177.441 176.600 -0.013 0.000 1.004 91 E CA 1.384 57.834 56.400 0.083 0.000 0.813 91 E CB 0.044 29.825 29.700 0.136 0.000 0.736 91 E HN 0.401 nan 8.360 nan 0.000 0.468 92 F N 0.735 120.695 119.950 0.017 0.000 2.916 92 F HA 0.177 4.704 4.527 -0.000 0.000 0.294 92 F C 0.146 175.952 175.800 0.011 0.000 1.189 92 F CA -0.231 57.776 58.000 0.011 0.000 1.369 92 F CB 0.624 39.627 39.000 0.005 0.000 0.961 92 F HN -0.092 nan 8.300 nan 0.000 0.508 93 Q N -1.645 118.223 119.800 0.113 0.000 2.460 93 Q HA -0.218 4.122 4.340 -0.000 0.000 0.248 93 Q C 0.370 176.414 176.000 0.074 0.000 0.847 93 Q CA 0.846 56.694 55.803 0.074 0.000 1.214 93 Q CB -2.202 26.569 28.738 0.055 0.000 1.523 93 Q HN 0.456 nan 8.270 nan 0.000 0.602 94 A N 1.122 123.995 122.820 0.088 0.000 2.462 94 A HA 0.293 4.613 4.320 -0.000 0.000 0.243 94 A C 0.257 177.859 177.584 0.030 0.000 1.076 94 A CA 0.270 52.338 52.037 0.052 0.000 0.773 94 A CB 0.340 19.369 19.000 0.048 0.000 1.010 94 A HN 0.160 nan 8.150 nan 0.000 0.493 95 D N 2.019 122.424 120.400 0.007 0.000 2.339 95 D HA 0.230 4.870 4.640 -0.000 0.000 0.256 95 D C 1.167 177.455 176.300 -0.021 0.000 1.214 95 D CA -0.087 53.910 54.000 -0.005 0.000 0.877 95 D CB 0.758 41.552 40.800 -0.010 0.000 1.111 95 D HN 0.161 nan 8.370 nan 0.000 0.478 96 V N 3.293 123.204 119.914 -0.006 0.000 2.759 96 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 96 V C 1.432 177.517 176.094 -0.015 0.000 1.080 96 V CA 1.089 63.388 62.300 -0.003 0.000 1.101 96 V CB -0.585 31.241 31.823 0.004 0.000 0.698 96 V HN 0.565 nan 8.190 nan 0.000 0.477 97 N N -0.151 118.533 118.700 -0.028 0.000 2.230 97 N HA 0.297 5.037 4.740 -0.000 0.000 0.202 97 N C 0.458 175.933 175.510 -0.058 0.000 1.119 97 N CA -0.087 52.934 53.050 -0.048 0.000 0.851 97 N CB 0.782 39.229 38.487 -0.067 0.000 0.990 97 N HN 0.501 nan 8.380 nan 0.000 0.497 98 I N 1.987 122.532 120.570 -0.042 0.000 2.752 98 I HA -0.121 4.049 4.170 -0.000 0.000 0.289 98 I C 0.060 176.237 176.117 0.100 0.000 1.197 98 I CA 0.360 61.654 61.300 -0.010 0.000 1.432 98 I CB 0.505 38.474 38.000 -0.051 0.000 1.359 98 I HN 0.041 nan 8.210 nan 0.000 0.571 99 E N 5.700 125.959 120.200 0.098 0.000 2.250 99 E HA 0.208 4.558 4.350 -0.000 0.000 0.269 99 E C -0.692 175.962 176.600 0.090 0.000 1.018 99 E CA -0.820 55.641 56.400 0.102 0.000 0.873 99 E CB 0.919 30.602 29.700 -0.029 0.000 1.134 99 E HN 0.641 nan 8.360 nan 0.000 0.403 100 D N 0.774 121.052 120.400 -0.202 0.000 2.376 100 D HA -0.004 4.636 4.640 -0.000 0.000 0.281 100 D C 0.373 176.479 176.300 -0.322 0.000 1.215 100 D CA -0.299 53.437 54.000 -0.441 0.000 1.062 100 D CB 0.105 40.492 40.800 -0.688 0.000 1.124 100 D HN 0.169 nan 8.370 nan 0.000 0.550 101 N N -1.243 117.210 118.700 -0.412 0.000 2.398 101 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 101 N C -0.042 175.353 175.510 -0.192 0.000 1.122 101 N CA 0.239 53.150 53.050 -0.232 0.000 0.866 101 N CB 0.201 38.553 38.487 -0.224 0.000 0.970 101 N HN 0.315 nan 8.380 nan 0.000 0.462 102 E N -0.843 119.137 120.200 -0.366 0.000 2.499 102 E HA 0.331 4.681 4.350 -0.000 0.000 0.199 102 E C 0.632 176.639 176.600 -0.989 0.000 1.016 102 E CA -0.277 55.849 56.400 -0.458 0.000 0.933 102 E CB 0.034 29.613 29.700 -0.202 0.000 1.050 102 E HN 0.164 nan 8.360 nan 0.000 0.462 103 G N 1.360 109.551 108.800 -1.016 0.000 2.198 103 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 103 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 103 G C -0.172 174.538 174.900 -0.317 0.000 1.042 103 G CA -0.055 44.682 45.100 -0.605 0.000 0.791 103 G HN 0.193 nan 8.290 nan 0.000 0.502 104 N N -0.542 117.952 118.700 -0.343 0.000 2.492 104 N HA 0.705 5.445 4.740 -0.000 0.000 0.289 104 N C 0.461 175.918 175.510 -0.089 0.000 1.133 104 N CA -0.280 52.537 53.050 -0.387 0.000 0.961 104 N CB 1.524 39.868 38.487 -0.239 0.000 1.186 104 N HN 0.265 nan 8.380 nan 0.000 0.493 105 L N 1.284 122.547 121.223 0.067 0.000 2.313 105 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 105 L C -1.425 175.653 176.870 0.347 0.000 1.010 105 L CA -1.983 53.017 54.840 0.267 0.000 0.814 105 L CB 1.535 43.761 42.059 0.278 0.000 1.304 105 L HN 0.231 nan 8.230 nan 0.000 0.441 106 P HA -0.201 nan 4.420 nan 0.000 0.216 106 P C 1.567 178.991 177.300 0.207 0.000 1.150 106 P CA 0.884 64.126 63.100 0.236 0.000 0.843 106 P CB 0.218 31.982 31.700 0.106 0.000 0.787 107 L N -0.981 120.355 121.223 0.189 0.000 2.043 107 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 107 L C 2.050 178.989 176.870 0.115 0.000 1.075 107 L CA 2.109 57.029 54.840 0.133 0.000 0.752 107 L CB -1.515 40.600 42.059 0.094 0.000 0.891 107 L HN 0.038 nan 8.230 nan 0.000 0.432 108 H N -0.590 118.533 119.070 0.088 0.000 2.290 108 H HA -0.143 4.412 4.556 -0.000 0.000 0.298 108 H C 2.175 177.520 175.328 0.028 0.000 1.087 108 H CA 2.392 58.478 56.048 0.063 0.000 1.291 108 H CB -0.444 29.362 29.762 0.074 0.000 1.369 108 H HN 0.321 nan 8.280 nan 0.000 0.492 109 L N -0.479 120.857 121.223 0.189 0.000 2.083 109 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 109 L C 2.680 179.581 176.870 0.052 0.000 1.083 109 L CA 0.926 55.818 54.840 0.087 0.000 0.752 109 L CB -0.599 41.526 42.059 0.111 0.000 0.899 109 L HN 0.325 nan 8.230 nan 0.000 0.433 110 A N 0.219 123.099 122.820 0.100 0.000 1.897 110 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 110 A C 2.576 180.165 177.584 0.008 0.000 1.181 110 A CA 1.486 53.599 52.037 0.126 0.000 0.620 110 A CB -0.549 18.538 19.000 0.144 0.000 0.821 110 A HN 0.366 nan 8.150 nan 0.000 0.443 111 A N -0.116 122.701 122.820 -0.004 0.000 1.858 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 111 A C 2.165 179.691 177.584 -0.096 0.000 1.190 111 A CA 1.895 53.907 52.037 -0.041 0.000 0.617 111 A CB -0.496 18.478 19.000 -0.043 0.000 0.827 111 A HN 0.362 nan 8.150 nan 0.000 0.443 112 K N -0.278 120.047 120.400 -0.126 0.000 2.160 112 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 112 K C 1.130 177.516 176.600 -0.356 0.000 1.047 112 K CA 1.562 57.678 56.287 -0.285 0.000 0.930 112 K CB -0.105 32.202 32.500 -0.323 0.000 0.720 112 K HN 0.464 nan 8.250 nan 0.000 0.450 113 E N -1.050 118.959 120.200 -0.317 0.000 2.474 113 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 113 E C 1.016 177.281 176.600 -0.558 0.000 1.041 113 E CA 0.697 56.821 56.400 -0.460 0.000 0.874 113 E CB 0.443 29.808 29.700 -0.559 0.000 0.914 113 E HN 0.527 nan 8.360 nan 0.000 0.498 114 G N 2.036 110.620 108.800 -0.359 0.000 2.159 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 114 G C 0.034 174.821 174.900 -0.188 0.000 0.977 114 G CA -0.090 44.871 45.100 -0.232 0.000 0.652 114 G HN 0.314 nan 8.290 nan 0.000 0.531 115 H N 0.452 119.495 119.070 -0.046 0.000 3.356 115 H HA 0.283 4.839 4.556 -0.000 0.000 0.260 115 H C 1.720 177.036 175.328 -0.022 0.000 1.570 115 H CA 0.186 56.205 56.048 -0.048 0.000 1.547 115 H CB 0.458 30.181 29.762 -0.066 0.000 1.774 115 H HN 0.264 nan 8.280 nan 0.000 0.542 116 L N 2.801 124.072 121.223 0.079 0.000 2.042 116 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 116 L C 2.108 179.017 176.870 0.065 0.000 1.076 116 L CA 1.743 56.616 54.840 0.055 0.000 0.749 116 L CB -0.050 42.030 42.059 0.034 0.000 0.893 116 L HN 0.314 nan 8.230 nan 0.000 0.432 117 R N -1.842 118.692 120.500 0.056 0.000 2.280 117 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 117 R C 1.847 178.190 176.300 0.072 0.000 1.043 117 R CA 0.777 56.905 56.100 0.047 0.000 1.006 117 R CB -0.083 30.221 30.300 0.007 0.000 0.885 117 R HN 0.279 nan 8.270 nan 0.000 0.467 118 V N -0.664 119.302 119.914 0.087 0.000 2.825 118 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 118 V C 1.962 178.153 176.094 0.161 0.000 1.068 118 V CA 0.805 63.177 62.300 0.119 0.000 1.088 118 V CB 0.449 32.320 31.823 0.081 0.000 0.733 118 V HN 0.050 nan 8.190 nan 0.000 0.468 119 V N 0.393 120.380 119.914 0.121 0.000 2.323 119 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 119 V C 2.488 178.645 176.094 0.105 0.000 1.041 119 V CA 2.217 64.574 62.300 0.094 0.000 1.025 119 V CB -0.329 31.528 31.823 0.057 0.000 0.656 119 V HN 0.668 nan 8.190 nan 0.000 0.451 120 E N 0.527 120.795 120.200 0.112 0.000 2.055 120 E HA -0.344 4.006 4.350 -0.000 0.000 0.209 120 E C 1.974 178.688 176.600 0.190 0.000 1.036 120 E CA 2.561 59.038 56.400 0.128 0.000 0.849 120 E CB -0.587 29.185 29.700 0.120 0.000 0.767 120 E HN 0.466 nan 8.360 nan 0.000 0.461 121 F N 0.557 120.538 119.950 0.051 0.000 2.095 121 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 121 F C 1.950 177.821 175.800 0.118 0.000 1.104 121 F CA 1.793 59.824 58.000 0.051 0.000 1.232 121 F CB -0.393 38.588 39.000 -0.031 0.000 0.987 121 F HN 0.089 nan 8.300 nan 0.000 0.475 122 L N -0.738 120.498 121.223 0.022 0.000 1.994 122 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 122 L C 2.432 179.243 176.870 -0.098 0.000 1.071 122 L CA 1.328 56.112 54.840 -0.093 0.000 0.745 122 L CB -1.118 40.967 42.059 0.044 0.000 0.892 122 L HN 0.001 nan 8.230 nan 0.000 0.431 123 V N -0.036 119.866 119.914 -0.020 0.000 2.332 123 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 123 V C 2.302 178.365 176.094 -0.052 0.000 1.055 123 V CA 1.973 64.260 62.300 -0.022 0.000 1.038 123 V CB -0.486 31.340 31.823 0.007 0.000 0.651 123 V HN 0.438 nan 8.190 nan 0.000 0.450 124 K N -1.560 118.827 120.400 -0.021 0.000 2.352 124 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 124 K C 1.079 177.442 176.600 -0.396 0.000 1.038 124 K CA 0.473 56.681 56.287 -0.131 0.000 1.023 124 K CB 0.215 32.691 32.500 -0.040 0.000 0.840 124 K HN 0.588 nan 8.250 nan 0.000 0.519 125 H N -0.827 118.050 119.070 -0.323 0.000 3.052 125 H HA 0.112 4.668 4.556 -0.000 0.000 0.257 125 H C -0.435 174.624 175.328 -0.449 0.000 1.193 125 H CA -0.276 55.542 56.048 -0.384 0.000 1.072 125 H CB 0.863 30.359 29.762 -0.443 0.000 1.685 125 H HN 0.032 nan 8.280 nan 0.000 0.630 126 T N -3.208 111.176 114.554 -0.284 0.000 2.901 126 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 126 T C 0.972 175.607 174.700 -0.108 0.000 1.084 126 T CA -0.529 61.450 62.100 -0.201 0.000 1.008 126 T CB 1.915 70.651 68.868 -0.220 0.000 1.170 126 T HN 0.033 nan 8.240 nan 0.000 0.509 127 A N 1.013 123.794 122.820 -0.065 0.000 2.261 127 A HA 0.377 4.697 4.320 -0.000 0.000 0.208 127 A C 1.112 178.679 177.584 -0.028 0.000 1.223 127 A CA -0.366 51.647 52.037 -0.040 0.000 0.833 127 A CB -1.103 17.882 19.000 -0.025 0.000 0.830 127 A HN 0.816 nan 8.150 nan 0.000 0.483 128 S N 1.761 117.441 115.700 -0.033 0.000 2.811 128 S HA -0.061 4.409 4.470 -0.000 0.000 0.325 128 S C 0.510 175.116 174.600 0.010 0.000 1.224 128 S CA 0.038 58.234 58.200 -0.006 0.000 1.125 128 S CB -0.476 62.723 63.200 -0.002 0.000 0.867 128 S HN 0.659 nan 8.310 nan 0.000 0.512 129 N N 4.263 122.977 118.700 0.024 0.000 2.434 129 N HA 0.042 4.782 4.740 -0.000 0.000 0.273 129 N C 0.895 176.465 175.510 0.100 0.000 1.210 129 N CA -0.042 53.040 53.050 0.053 0.000 0.992 129 N CB 0.128 38.645 38.487 0.050 0.000 1.355 129 N HN 0.265 nan 8.380 nan 0.000 0.495 130 V N 3.550 123.500 119.914 0.061 0.000 2.231 130 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 130 V C 2.363 178.499 176.094 0.070 0.000 1.054 130 V CA 2.346 64.675 62.300 0.047 0.000 1.015 130 V CB -1.228 30.604 31.823 0.015 0.000 0.638 130 V HN 0.801 nan 8.190 nan 0.000 0.444 131 G N -1.302 107.541 108.800 0.072 0.000 2.527 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 131 G C 0.617 175.583 174.900 0.109 0.000 1.117 131 G CA 0.529 45.671 45.100 0.069 0.000 0.759 131 G HN 0.680 nan 8.290 nan 0.000 0.556 132 H N 0.737 119.860 119.070 0.089 0.000 3.125 132 H HA 0.272 4.828 4.556 -0.000 0.000 0.310 132 H C 0.504 175.957 175.328 0.208 0.000 0.980 132 H CA 0.260 56.392 56.048 0.140 0.000 1.422 132 H CB 0.208 30.074 29.762 0.173 0.000 1.432 132 H HN 0.156 nan 8.280 nan 0.000 0.577 133 R N 4.353 124.600 120.500 -0.421 0.000 2.393 133 R HA 0.201 4.541 4.340 -0.000 0.000 0.310 133 R C 0.435 176.520 176.300 -0.359 0.000 0.968 133 R CA -0.997 54.981 56.100 -0.203 0.000 0.867 133 R CB 0.893 31.128 30.300 -0.108 0.000 1.124 133 R HN 0.805 nan 8.270 nan 0.000 0.450 134 N N 1.703 120.335 118.700 -0.113 0.000 2.364 134 N HA -0.019 4.721 4.740 -0.000 0.000 0.264 134 N C 0.431 175.953 175.510 0.019 0.000 1.263 134 N CA -0.275 52.684 53.050 -0.150 0.000 0.959 134 N CB 0.414 38.774 38.487 -0.212 0.000 1.204 134 N HN 0.631 nan 8.380 nan 0.000 0.550 135 H N -1.156 117.882 119.070 -0.053 0.000 2.541 135 H HA 0.001 4.557 4.556 -0.000 0.000 0.289 135 H C 0.509 175.826 175.328 -0.019 0.000 1.054 135 H CA 0.531 56.559 56.048 -0.033 0.000 1.250 135 H CB 0.376 30.122 29.762 -0.027 0.000 1.369 135 H HN 0.305 nan 8.280 nan 0.000 0.578 136 K N -0.389 120.072 120.400 0.102 0.000 2.358 136 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 136 K C 1.313 177.942 176.600 0.049 0.000 1.025 136 K CA 0.569 56.896 56.287 0.067 0.000 1.104 136 K CB 1.231 33.770 32.500 0.064 0.000 0.855 136 K HN 0.493 nan 8.250 nan 0.000 0.531 137 G N 1.454 110.279 108.800 0.042 0.000 2.225 137 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 137 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 137 G C 0.049 174.970 174.900 0.034 0.000 0.988 137 G CA 0.181 45.295 45.100 0.024 0.000 0.625 137 G HN 0.322 nan 8.290 nan 0.000 0.527 138 D N 0.762 121.201 120.400 0.064 0.000 2.371 138 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 138 D C 0.548 176.937 176.300 0.148 0.000 1.218 138 D CA 0.849 54.906 54.000 0.095 0.000 0.945 138 D CB 0.848 41.722 40.800 0.123 0.000 1.137 138 D HN 0.170 nan 8.370 nan 0.000 0.464 139 T N -0.226 114.381 114.554 0.088 0.000 2.930 139 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 139 T C 1.162 175.724 174.700 -0.231 0.000 1.052 139 T CA -0.469 61.618 62.100 -0.021 0.000 1.017 139 T CB 1.876 70.723 68.868 -0.035 0.000 1.137 139 T HN 0.331 nan 8.240 nan 0.000 0.511 140 A N 0.211 122.671 122.820 -0.599 0.000 1.865 140 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 140 A C 2.559 180.045 177.584 -0.162 0.000 1.191 140 A CA 2.129 53.876 52.037 -0.484 0.000 0.623 140 A CB -1.344 17.417 19.000 -0.398 0.000 0.826 140 A HN 0.913 nan 8.150 nan 0.000 0.444 141 C N -0.344 118.889 119.300 -0.112 0.000 2.413 141 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 141 C C 2.269 177.252 174.990 -0.012 0.000 1.265 141 C CA 1.560 60.551 59.018 -0.044 0.000 1.752 141 C CB -1.616 26.105 27.740 -0.031 0.000 1.998 141 C HN 0.672 nan 8.230 nan 0.000 0.489 142 D N 0.530 120.925 120.400 -0.008 0.000 2.117 142 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 142 D C 2.079 178.416 176.300 0.062 0.000 0.987 142 D CA 1.179 55.194 54.000 0.024 0.000 0.829 142 D CB -0.347 40.472 40.800 0.032 0.000 0.961 142 D HN 0.485 nan 8.370 nan 0.000 0.460 143 L N 0.321 121.594 121.223 0.083 0.000 2.141 143 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 143 L C 2.416 179.412 176.870 0.211 0.000 1.094 143 L CA 0.906 55.859 54.840 0.187 0.000 0.763 143 L CB -0.461 41.692 42.059 0.157 0.000 0.908 143 L HN 0.028 nan 8.230 nan 0.000 0.437 144 A N 0.242 123.115 122.820 0.088 0.000 1.902 144 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 144 A C 2.458 180.094 177.584 0.087 0.000 1.181 144 A CA 1.776 53.853 52.037 0.068 0.000 0.623 144 A CB -0.542 18.468 19.000 0.017 0.000 0.818 144 A HN 0.339 nan 8.150 nan 0.000 0.443 145 R N -0.828 119.708 120.500 0.060 0.000 2.073 145 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 145 R C 1.536 177.854 176.300 0.030 0.000 1.134 145 R CA 1.502 57.624 56.100 0.036 0.000 0.952 145 R CB -0.372 29.940 30.300 0.020 0.000 0.850 145 R HN 0.372 nan 8.270 nan 0.000 0.433 146 L N -0.072 121.175 121.223 0.040 0.000 2.456 146 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 146 L C 0.960 177.708 176.870 -0.203 0.000 1.148 146 L CA 1.456 56.260 54.840 -0.059 0.000 0.825 146 L CB -0.428 41.603 42.059 -0.046 0.000 0.937 146 L HN 0.248 nan 8.230 nan 0.000 0.450 147 Y N -1.615 118.678 120.300 -0.011 0.000 2.500 147 Y HA 0.438 4.988 4.550 -0.000 0.000 0.246 147 Y C 1.836 177.722 175.900 -0.022 0.000 1.146 147 Y CA 0.270 58.360 58.100 -0.017 0.000 1.230 147 Y CB 0.679 39.125 38.460 -0.023 0.000 1.214 147 Y HN 0.113 nan 8.280 nan 0.000 0.526 148 G N 0.490 109.340 108.800 0.083 0.000 2.195 148 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 148 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 148 G C 0.753 175.677 174.900 0.040 0.000 0.984 148 G CA -0.122 45.005 45.100 0.044 0.000 0.633 148 G HN 0.161 nan 8.290 nan 0.000 0.525 149 R N 1.578 122.109 120.500 0.052 0.000 4.806 149 R HA 0.165 4.505 4.340 -0.000 0.000 0.194 149 R C 1.872 178.179 176.300 0.012 0.000 2.211 149 R CA 0.428 56.538 56.100 0.017 0.000 1.801 149 R CB -0.919 29.379 30.300 -0.003 0.000 1.251 149 R HN 0.552 nan 8.270 nan 0.000 0.747 150 N N 1.310 120.018 118.700 0.013 0.000 2.037 150 N HA -0.296 4.444 4.740 -0.000 0.000 0.196 150 N C 1.478 176.991 175.510 0.006 0.000 1.034 150 N CA 1.946 55.001 53.050 0.009 0.000 0.861 150 N CB 0.181 38.672 38.487 0.007 0.000 1.039 150 N HN 0.375 nan 8.380 nan 0.000 0.427 151 E N 0.477 120.680 120.200 0.004 0.000 2.114 151 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 151 E C 1.986 178.590 176.600 0.006 0.000 1.008 151 E CA 1.614 58.017 56.400 0.005 0.000 0.810 151 E CB -0.380 29.323 29.700 0.003 0.000 0.739 151 E HN 0.305 nan 8.360 nan 0.000 0.456 152 V N -0.345 119.571 119.914 0.003 0.000 2.379 152 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 152 V C 2.477 178.574 176.094 0.005 0.000 1.044 152 V CA 1.400 63.702 62.300 0.004 0.000 1.036 152 V CB -0.485 31.335 31.823 -0.005 0.000 0.664 152 V HN 0.181 nan 8.190 nan 0.000 0.453 153 V N 0.410 120.327 119.914 0.005 0.000 2.255 153 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 153 V C 2.591 178.688 176.094 0.004 0.000 1.051 153 V CA 2.442 64.744 62.300 0.004 0.000 1.018 153 V CB -0.951 30.876 31.823 0.007 0.000 0.641 153 V HN 0.566 nan 8.190 nan 0.000 0.445 154 S N 0.309 116.012 115.700 0.005 0.000 2.378 154 S HA -0.275 4.195 4.470 -0.000 0.000 0.221 154 S C 1.921 176.525 174.600 0.007 0.000 1.037 154 S CA 2.115 60.319 58.200 0.006 0.000 1.069 154 S CB -0.702 62.502 63.200 0.006 0.000 1.006 154 S HN 0.441 nan 8.310 nan 0.000 0.423 155 L N 1.414 122.643 121.223 0.010 0.000 2.021 155 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 155 L C 2.368 179.245 176.870 0.012 0.000 1.074 155 L CA 1.918 56.767 54.840 0.014 0.000 0.760 155 L CB -0.549 41.523 42.059 0.021 0.000 0.889 155 L HN 0.346 nan 8.230 nan 0.000 0.433 156 M N -0.944 118.662 119.600 0.009 0.000 2.073 156 M HA -0.297 4.183 4.480 -0.000 0.000 0.258 156 M C 2.236 178.536 176.300 0.001 0.000 1.070 156 M CA 2.504 57.806 55.300 0.004 0.000 1.103 156 M CB -0.230 32.369 32.600 -0.003 0.000 1.321 156 M HN 0.604 nan 8.290 nan 0.000 0.405 157 Q N -1.078 118.722 119.800 0.000 0.000 2.378 157 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 157 Q C 1.477 177.478 176.000 0.001 0.000 0.954 157 Q CA 1.025 56.828 55.803 -0.001 0.000 0.901 157 Q CB -0.382 28.356 28.738 -0.000 0.000 0.981 157 Q HN 0.510 nan 8.270 nan 0.000 0.483 158 A N 0.891 123.713 122.820 0.003 0.000 2.239 158 A HA -0.030 4.290 4.320 -0.000 0.000 0.209 158 A C 1.370 178.956 177.584 0.002 0.000 1.171 158 A CA 0.827 52.867 52.037 0.004 0.000 0.768 158 A CB -0.134 18.870 19.000 0.007 0.000 0.790 158 A HN 0.458 nan 8.150 nan 0.000 0.478 159 N N -1.818 116.883 118.700 0.001 0.000 2.372 159 N HA 0.275 5.015 4.740 -0.000 0.000 0.242 159 N C 0.678 176.184 175.510 -0.007 0.000 1.124 159 N CA 0.922 53.970 53.050 -0.004 0.000 0.824 159 N CB 1.350 39.837 38.487 -0.001 0.000 1.468 159 N HN 0.447 nan 8.380 nan 0.000 0.470 160 G N 0.000 108.797 108.800 -0.005 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925