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 3bmy_1_A DATA FIRST_RESID 11 DATA SEQUENCE QPMEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YESLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.001 176.000 0.001 0.000 1.003 11 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 11 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 12 P HA 0.607 nan 4.420 nan 0.000 0.283 12 P C -0.668 176.633 177.300 0.002 0.000 1.278 12 P CA -0.710 62.391 63.100 0.002 0.000 0.834 12 P CB 0.994 32.695 31.700 0.001 0.000 1.150 13 M N 0.151 119.753 119.600 0.003 0.000 2.288 13 M HA 0.241 4.780 4.480 0.099 0.000 0.334 13 M C 0.426 176.729 176.300 0.004 0.000 1.150 13 M CA -0.108 55.195 55.300 0.004 0.000 1.118 13 M CB 0.858 33.461 32.600 0.005 0.000 1.501 13 M HN 0.417 nan 8.290 nan 0.000 0.462 14 E N 1.475 121.678 120.200 0.005 0.000 2.187 14 E HA 0.284 4.693 4.350 0.099 0.000 0.268 14 E C -1.539 175.066 176.600 0.009 0.000 0.896 14 E CA -0.471 55.932 56.400 0.005 0.000 0.766 14 E CB 1.353 31.055 29.700 0.003 0.000 1.142 14 E HN 0.562 nan 8.360 nan 0.000 0.408 15 E N 3.428 123.633 120.200 0.010 0.000 2.185 15 E HA 0.182 4.591 4.350 0.099 0.000 0.261 15 E C -1.275 175.333 176.600 0.013 0.000 0.879 15 E CA -0.496 55.914 56.400 0.017 0.000 0.756 15 E CB 1.114 30.825 29.700 0.019 0.000 1.152 15 E HN 0.414 nan 8.360 nan 0.000 0.416 16 E N 2.440 122.652 120.200 0.020 0.000 2.283 16 E HA 0.344 4.754 4.350 0.099 0.000 0.278 16 E C -0.850 175.760 176.600 0.017 0.000 1.027 16 E CA -0.704 55.703 56.400 0.011 0.000 0.843 16 E CB 1.845 31.553 29.700 0.014 0.000 1.062 16 E HN 0.196 nan 8.360 nan 0.000 0.401 17 V N 3.020 122.927 119.914 -0.011 0.000 2.604 17 V HA 0.237 4.417 4.120 0.099 0.000 0.305 17 V C -0.320 175.728 176.094 -0.077 0.000 1.043 17 V CA -0.799 61.490 62.300 -0.018 0.000 0.888 17 V CB 1.774 33.579 31.823 -0.029 0.000 0.995 17 V HN 0.651 nan 8.190 nan 0.000 0.429 18 E N 1.922 122.073 120.200 -0.082 0.000 2.171 18 E HA 0.561 4.971 4.350 0.099 0.000 0.271 18 E C -0.917 175.428 176.600 -0.426 0.000 0.916 18 E CA -0.523 55.714 56.400 -0.270 0.000 0.774 18 E CB 2.066 31.651 29.700 -0.191 0.000 1.128 18 E HN 0.653 nan 8.360 nan 0.000 0.403 19 T N 3.044 117.213 114.554 -0.641 0.000 2.797 19 T HA 0.528 4.938 4.350 0.099 0.000 0.279 19 T C -0.889 173.238 174.700 -0.954 0.000 0.991 19 T CA -0.499 61.235 62.100 -0.610 0.000 0.979 19 T CB 0.328 68.972 68.868 -0.374 0.000 0.943 19 T HN 0.207 nan 8.240 nan 0.000 0.444 20 F N 1.013 120.503 119.950 -0.767 0.000 2.563 20 F HA 0.703 5.290 4.527 0.100 0.000 0.316 20 F C 0.355 175.684 175.800 -0.785 0.000 1.076 20 F CA -1.311 56.196 58.000 -0.823 0.000 0.921 20 F CB 1.426 39.716 39.000 -1.183 0.000 1.209 20 F HN 0.613 nan 8.300 nan 0.000 0.462 21 A N 1.980 124.669 122.820 -0.218 0.000 2.327 21 A HA 0.663 5.043 4.320 0.099 0.000 0.283 21 A C -0.893 176.714 177.584 0.038 0.000 1.127 21 A CA -0.331 51.648 52.037 -0.096 0.000 0.810 21 A CB 0.096 19.091 19.000 -0.008 0.000 1.066 21 A HN 0.545 nan 8.150 nan 0.000 0.492 22 F N 0.747 120.837 119.950 0.234 0.000 2.406 22 F HA 0.194 4.782 4.527 0.103 0.000 0.327 22 F C 1.362 177.257 175.800 0.158 0.000 1.153 22 F CA 0.457 58.633 58.000 0.292 0.000 1.218 22 F CB 0.646 39.780 39.000 0.225 0.000 1.215 22 F HN 0.478 nan 8.300 nan 0.000 0.570 23 Q N 1.229 121.243 119.800 0.357 0.000 2.361 23 Q HA 0.128 4.528 4.340 0.099 0.000 0.276 23 Q C 1.160 177.246 176.000 0.142 0.000 1.022 23 Q CA 0.461 56.380 55.803 0.193 0.000 0.898 23 Q CB 1.024 29.849 28.738 0.145 0.000 1.246 23 Q HN 0.875 nan 8.270 nan 0.000 0.410 24 A N 3.955 126.829 122.820 0.090 0.000 1.915 24 A HA -0.302 4.078 4.320 0.099 0.000 0.220 24 A C 1.749 179.339 177.584 0.010 0.000 1.198 24 A CA 2.321 54.388 52.037 0.049 0.000 0.647 24 A CB -0.310 18.709 19.000 0.031 0.000 0.825 24 A HN 0.786 nan 8.150 nan 0.000 0.456 25 E N -0.315 119.886 120.200 0.001 0.000 2.106 25 E HA -0.078 4.331 4.350 0.099 0.000 0.192 25 E C 1.815 178.358 176.600 -0.094 0.000 0.984 25 E CA 1.118 57.496 56.400 -0.037 0.000 0.806 25 E CB -0.304 29.384 29.700 -0.020 0.000 0.750 25 E HN 0.744 nan 8.360 nan 0.000 0.458 26 I N 0.458 120.967 120.570 -0.101 0.000 2.252 26 I HA -0.246 3.983 4.170 0.099 0.000 0.245 26 I C 2.302 178.200 176.117 -0.365 0.000 1.102 26 I CA 0.956 62.086 61.300 -0.284 0.000 1.385 26 I CB -0.321 37.554 38.000 -0.209 0.000 1.064 26 I HN 0.105 nan 8.210 nan 0.000 0.414 27 A N 0.336 123.045 122.820 -0.184 0.000 1.902 27 A HA -0.253 4.127 4.320 0.099 0.000 0.217 27 A C 2.261 179.745 177.584 -0.167 0.000 1.181 27 A CA 1.570 53.504 52.037 -0.172 0.000 0.623 27 A CB -0.589 18.421 19.000 0.015 0.000 0.818 27 A HN 0.454 nan 8.150 nan 0.000 0.443 28 Q N -1.180 118.546 119.800 -0.122 0.000 2.084 28 Q HA -0.145 4.255 4.340 0.099 0.000 0.202 28 Q C 2.091 178.009 176.000 -0.136 0.000 0.978 28 Q CA 1.458 57.196 55.803 -0.108 0.000 0.844 28 Q CB -0.318 28.371 28.738 -0.081 0.000 0.898 28 Q HN 0.577 nan 8.270 nan 0.000 0.426 29 L N 0.266 121.390 121.223 -0.166 0.000 2.046 29 L HA -0.146 4.254 4.340 0.099 0.000 0.208 29 L C 2.027 178.796 176.870 -0.167 0.000 1.077 29 L CA 1.722 56.472 54.840 -0.149 0.000 0.747 29 L CB -0.300 41.671 42.059 -0.146 0.000 0.896 29 L HN 0.250 nan 8.230 nan 0.000 0.432 30 M N -1.573 117.861 119.600 -0.278 0.000 2.159 30 M HA -0.206 4.333 4.480 0.099 0.000 0.263 30 M C 2.490 178.657 176.300 -0.222 0.000 1.063 30 M CA 1.882 57.000 55.300 -0.304 0.000 1.110 30 M CB -0.527 31.763 32.600 -0.518 0.000 1.374 30 M HN 0.421 nan 8.290 nan 0.000 0.411 31 S N 0.920 116.509 115.700 -0.184 0.000 2.368 31 S HA -0.140 4.390 4.470 0.099 0.000 0.225 31 S C 1.821 176.358 174.600 -0.105 0.000 1.030 31 S CA 1.139 59.261 58.200 -0.131 0.000 0.999 31 S CB -0.287 62.850 63.200 -0.104 0.000 0.844 31 S HN 0.498 nan 8.310 nan 0.000 0.459 32 L N 0.757 121.920 121.223 -0.101 0.000 1.994 32 L HA -0.058 4.342 4.340 0.099 0.000 0.208 32 L C 2.239 179.068 176.870 -0.069 0.000 1.071 32 L CA 1.772 56.560 54.840 -0.087 0.000 0.745 32 L CB -0.363 41.639 42.059 -0.096 0.000 0.892 32 L HN 0.401 nan 8.230 nan 0.000 0.431 33 I N -0.261 120.281 120.570 -0.046 0.000 2.179 33 I HA -0.340 3.890 4.170 0.099 0.000 0.242 33 I C 2.454 178.570 176.117 -0.000 0.000 1.088 33 I CA 1.585 62.884 61.300 -0.001 0.000 1.357 33 I CB -0.209 37.826 38.000 0.057 0.000 1.051 33 I HN 0.307 nan 8.210 nan 0.000 0.409 34 I N 0.894 121.456 120.570 -0.013 0.000 2.614 34 I HA -0.244 3.986 4.170 0.099 0.000 0.258 34 I C 1.570 177.647 176.117 -0.066 0.000 1.189 34 I CA 1.306 62.605 61.300 -0.001 0.000 1.462 34 I CB -0.141 37.853 38.000 -0.011 0.000 1.092 34 I HN 0.344 nan 8.210 nan 0.000 0.442 35 N N -0.296 118.338 118.700 -0.110 0.000 2.220 35 N HA 0.019 4.819 4.740 0.099 0.000 0.195 35 N C 0.688 176.012 175.510 -0.310 0.000 1.123 35 N CA 0.137 53.069 53.050 -0.196 0.000 0.874 35 N CB 0.302 38.697 38.487 -0.154 0.000 0.995 35 N HN 0.160 nan 8.380 nan 0.000 0.498 36 T N -0.304 114.139 114.554 -0.184 0.000 2.926 36 T HA 0.113 4.522 4.350 0.099 0.000 0.307 36 T C 0.555 175.159 174.700 -0.161 0.000 1.059 36 T CA -0.069 61.952 62.100 -0.130 0.000 1.122 36 T CB 0.320 69.189 68.868 0.003 0.000 0.972 36 T HN -0.062 nan 8.240 nan 0.000 0.545 37 F N 3.102 123.114 119.950 0.104 0.000 2.732 37 F HA 0.269 4.854 4.527 0.097 0.000 0.303 37 F C 0.525 176.406 175.800 0.135 0.000 1.110 37 F CA -0.876 57.183 58.000 0.098 0.000 1.355 37 F CB -0.750 38.289 39.000 0.064 0.000 1.081 37 F HN 0.628 nan 8.300 nan 0.000 0.565 38 Y N 1.687 122.084 120.300 0.161 0.000 2.996 38 Y HA -0.186 4.414 4.550 0.082 0.000 0.347 38 Y C 1.747 177.729 175.900 0.137 0.000 1.276 38 Y CA 0.059 58.235 58.100 0.126 0.000 1.601 38 Y CB 0.632 39.147 38.460 0.092 0.000 1.193 38 Y HN 0.142 nan 8.280 nan 0.000 0.582 39 S N 2.152 117.654 115.700 -0.331 0.000 2.593 39 S HA 0.007 4.536 4.470 0.099 0.000 0.217 39 S C 0.583 174.977 174.600 -0.343 0.000 0.966 39 S CA 0.281 58.342 58.200 -0.232 0.000 0.914 39 S CB -0.226 62.898 63.200 -0.128 0.000 0.776 39 S HN 0.716 nan 8.310 nan 0.000 0.523 40 N N 1.237 119.465 118.700 -0.786 0.000 2.598 40 N HA 0.321 5.121 4.740 0.099 0.000 0.309 40 N C 0.579 176.099 175.510 0.016 0.000 1.645 40 N CA -0.366 52.464 53.050 -0.366 0.000 0.936 40 N CB 0.136 38.408 38.487 -0.359 0.000 1.323 40 N HN 0.257 nan 8.380 nan 0.000 0.497 41 K N 0.017 120.496 120.400 0.131 0.000 2.280 41 K HA -0.168 4.212 4.320 0.099 0.000 0.202 41 K C 1.349 178.095 176.600 0.244 0.000 1.047 41 K CA 1.179 57.628 56.287 0.270 0.000 0.942 41 K CB 0.155 32.791 32.500 0.227 0.000 0.739 41 K HN 0.576 nan 8.250 nan 0.000 0.457 42 E N 1.605 121.933 120.200 0.213 0.000 2.267 42 E HA -0.220 4.190 4.350 0.099 0.000 0.197 42 E C 1.734 178.218 176.600 -0.192 0.000 0.998 42 E CA 1.297 57.752 56.400 0.091 0.000 0.830 42 E CB -0.736 29.102 29.700 0.230 0.000 0.751 42 E HN 0.497 nan 8.360 nan 0.000 0.491 43 I N -0.044 120.447 120.570 -0.132 0.000 2.850 43 I HA -0.135 4.094 4.170 0.099 0.000 0.266 43 I C 2.279 178.260 176.117 -0.227 0.000 1.257 43 I CA 0.804 61.937 61.300 -0.278 0.000 1.465 43 I CB -0.970 36.958 38.000 -0.119 0.000 1.091 43 I HN 0.153 nan 8.210 nan 0.000 0.467 44 F N 0.674 120.521 119.950 -0.172 0.000 2.161 44 F HA -0.154 4.432 4.527 0.099 0.000 0.300 44 F C 1.940 177.635 175.800 -0.174 0.000 1.089 44 F CA 1.325 59.214 58.000 -0.185 0.000 1.282 44 F CB -1.097 37.762 39.000 -0.236 0.000 1.010 44 F HN 0.157 nan 8.300 nan 0.000 0.485 45 L N 1.165 121.509 121.223 -1.466 0.000 2.056 45 L HA -0.064 4.336 4.340 0.099 0.000 0.207 45 L C 2.806 179.432 176.870 -0.407 0.000 1.078 45 L CA 1.683 55.934 54.840 -0.981 0.000 0.749 45 L CB -1.030 40.438 42.059 -0.986 0.000 0.901 45 L HN 0.314 nan 8.230 nan 0.000 0.433 46 R N -0.647 119.645 120.500 -0.346 0.000 2.091 46 R HA -0.172 4.227 4.340 0.099 0.000 0.238 46 R C 1.990 178.221 176.300 -0.116 0.000 1.136 46 R CA 1.611 57.609 56.100 -0.170 0.000 0.959 46 R CB -0.126 30.066 30.300 -0.180 0.000 0.856 46 R HN 0.396 nan 8.270 nan 0.000 0.437 47 E N 0.818 120.940 120.200 -0.130 0.000 2.077 47 E HA -0.177 4.233 4.350 0.099 0.000 0.193 47 E C 2.171 178.740 176.600 -0.052 0.000 0.989 47 E CA 1.054 57.409 56.400 -0.074 0.000 0.800 47 E CB -0.266 29.394 29.700 -0.067 0.000 0.746 47 E HN 0.427 nan 8.360 nan 0.000 0.452 48 L N 0.376 121.560 121.223 -0.064 0.000 2.093 48 L HA -0.093 4.307 4.340 0.099 0.000 0.208 48 L C 2.564 179.420 176.870 -0.023 0.000 1.085 48 L CA 0.734 55.560 54.840 -0.023 0.000 0.755 48 L CB -0.345 41.709 42.059 -0.008 0.000 0.904 48 L HN 0.067 nan 8.230 nan 0.000 0.435 49 I N -0.990 119.555 120.570 -0.043 0.000 2.315 49 I HA -0.278 3.951 4.170 0.099 0.000 0.248 49 I C 2.817 178.938 176.117 0.006 0.000 1.117 49 I CA 1.121 62.413 61.300 -0.014 0.000 1.404 49 I CB -0.186 37.804 38.000 -0.016 0.000 1.071 49 I HN 0.200 nan 8.210 nan 0.000 0.419 50 S N 1.025 116.725 115.700 -0.001 0.000 2.368 50 S HA -0.180 4.350 4.470 0.099 0.000 0.225 50 S C 1.848 176.449 174.600 0.002 0.000 1.030 50 S CA 1.691 59.899 58.200 0.012 0.000 0.999 50 S CB -0.250 62.952 63.200 0.002 0.000 0.844 50 S HN 0.400 nan 8.310 nan 0.000 0.459 51 N N 1.325 120.017 118.700 -0.013 0.000 2.120 51 N HA -0.002 4.797 4.740 0.099 0.000 0.188 51 N C 1.935 177.421 175.510 -0.040 0.000 1.024 51 N CA 1.448 54.481 53.050 -0.027 0.000 0.852 51 N CB -0.811 37.662 38.487 -0.024 0.000 1.003 51 N HN 0.326 nan 8.380 nan 0.000 0.424 52 S N -0.116 115.564 115.700 -0.034 0.000 2.368 52 S HA -0.117 4.413 4.470 0.099 0.000 0.225 52 S C 2.072 176.615 174.600 -0.095 0.000 1.030 52 S CA 1.134 59.299 58.200 -0.058 0.000 0.999 52 S CB -0.412 62.766 63.200 -0.036 0.000 0.844 52 S HN 0.397 nan 8.310 nan 0.000 0.459 53 S N 1.345 117.025 115.700 -0.033 0.000 2.368 53 S HA -0.173 4.357 4.470 0.099 0.000 0.225 53 S C 1.482 176.085 174.600 0.006 0.000 1.030 53 S CA 1.477 59.689 58.200 0.020 0.000 0.999 53 S CB -0.550 62.751 63.200 0.169 0.000 0.844 53 S HN 0.398 nan 8.310 nan 0.000 0.459 54 D N 1.365 121.765 120.400 -0.001 0.000 2.117 54 D HA -0.004 4.695 4.640 0.099 0.000 0.197 54 D C 2.211 178.484 176.300 -0.044 0.000 0.987 54 D CA 1.316 55.311 54.000 -0.009 0.000 0.829 54 D CB -0.673 40.113 40.800 -0.022 0.000 0.961 54 D HN 0.502 nan 8.370 nan 0.000 0.460 55 A N 0.451 123.224 122.820 -0.078 0.000 1.933 55 A HA -0.098 4.281 4.320 0.099 0.000 0.218 55 A C 2.361 179.867 177.584 -0.130 0.000 1.175 55 A CA 0.830 52.811 52.037 -0.093 0.000 0.628 55 A CB -0.662 18.280 19.000 -0.097 0.000 0.814 55 A HN 0.200 nan 8.150 nan 0.000 0.444 56 L N -0.660 120.424 121.223 -0.232 0.000 2.109 56 L HA -0.142 4.257 4.340 0.099 0.000 0.207 56 L C 1.981 178.762 176.870 -0.148 0.000 1.086 56 L CA 1.149 55.763 54.840 -0.377 0.000 0.760 56 L CB -0.512 40.925 42.059 -1.037 0.000 0.910 56 L HN 0.259 nan 8.230 nan 0.000 0.437 57 D N 0.316 120.712 120.400 -0.006 0.000 2.144 57 D HA -0.171 4.529 4.640 0.099 0.000 0.199 57 D C 2.175 178.529 176.300 0.090 0.000 0.984 57 D CA 1.163 55.241 54.000 0.131 0.000 0.834 57 D CB 0.002 40.871 40.800 0.116 0.000 0.955 57 D HN 0.273 nan 8.370 nan 0.000 0.465 58 K N 0.017 120.433 120.400 0.027 0.000 2.026 58 K HA -0.108 4.271 4.320 0.099 0.000 0.208 58 K C 2.117 178.757 176.600 0.067 0.000 1.048 58 K CA 0.513 56.824 56.287 0.039 0.000 0.929 58 K CB -0.118 32.381 32.500 -0.002 0.000 0.713 58 K HN 0.065 nan 8.250 nan 0.000 0.439 59 I N 1.497 122.070 120.570 0.005 0.000 2.394 59 I HA -0.187 4.042 4.170 0.099 0.000 0.251 59 I C 2.303 178.434 176.117 0.024 0.000 1.136 59 I CA 1.163 62.454 61.300 -0.015 0.000 1.425 59 I CB -0.160 37.793 38.000 -0.077 0.000 1.079 59 I HN 0.026 nan 8.210 nan 0.000 0.425 60 R N -0.981 119.554 120.500 0.059 0.000 2.081 60 R HA -0.255 4.144 4.340 0.099 0.000 0.235 60 R C 2.423 178.783 176.300 0.099 0.000 1.131 60 R CA 1.804 57.955 56.100 0.086 0.000 0.960 60 R CB -0.605 29.782 30.300 0.145 0.000 0.856 60 R HN 0.447 nan 8.270 nan 0.000 0.436 61 Y N 1.561 121.870 120.300 0.014 0.000 2.181 61 Y HA -0.183 4.428 4.550 0.101 0.000 0.288 61 Y C 1.867 177.768 175.900 0.002 0.000 1.146 61 Y CA 1.999 60.105 58.100 0.010 0.000 1.164 61 Y CB 0.031 38.497 38.460 0.011 0.000 0.982 61 Y HN 0.168 nan 8.280 nan 0.000 0.515 62 E N -0.732 119.523 120.200 0.092 0.000 2.110 62 E HA -0.191 4.218 4.350 0.099 0.000 0.193 62 E C 2.241 178.808 176.600 -0.056 0.000 0.988 62 E CA 1.470 57.876 56.400 0.009 0.000 0.804 62 E CB -0.261 29.462 29.700 0.038 0.000 0.745 62 E HN 0.553 nan 8.360 nan 0.000 0.458 63 S N 0.684 116.359 115.700 -0.041 0.000 2.515 63 S HA -0.014 4.516 4.470 0.099 0.000 0.231 63 S C 2.016 176.574 174.600 -0.069 0.000 0.987 63 S CA 0.195 58.368 58.200 -0.046 0.000 0.936 63 S CB -0.350 62.834 63.200 -0.027 0.000 0.766 63 S HN 0.162 nan 8.310 nan 0.000 0.528 64 L N 0.966 122.120 121.223 -0.115 0.000 2.079 64 L HA -0.087 4.312 4.340 0.099 0.000 0.210 64 L C 2.690 179.484 176.870 -0.127 0.000 1.081 64 L CA 1.638 56.395 54.840 -0.138 0.000 0.752 64 L CB -1.177 40.735 42.059 -0.245 0.000 0.896 64 L HN 0.404 nan 8.230 nan 0.000 0.433 65 T N -2.584 111.885 114.554 -0.141 0.000 3.033 65 T HA -0.014 4.395 4.350 0.099 0.000 0.248 65 T C 0.370 175.032 174.700 -0.064 0.000 1.040 65 T CA 0.446 62.485 62.100 -0.103 0.000 1.133 65 T CB 0.116 68.916 68.868 -0.113 0.000 0.895 65 T HN 0.089 nan 8.240 nan 0.000 0.465 66 D N 1.047 121.413 120.400 -0.056 0.000 2.375 66 D HA 0.325 5.025 4.640 0.099 0.000 0.259 66 D C -2.251 174.028 176.300 -0.034 0.000 1.235 66 D CA -2.454 51.524 54.000 -0.037 0.000 0.924 66 D CB 1.705 42.489 40.800 -0.026 0.000 1.143 66 D HN -0.106 nan 8.370 nan 0.000 0.529 67 P HA -0.144 nan 4.420 nan 0.000 0.219 67 P C 1.320 178.605 177.300 -0.025 0.000 1.146 67 P CA 0.953 64.037 63.100 -0.027 0.000 0.808 67 P CB 0.163 31.848 31.700 -0.024 0.000 0.779 68 S N -0.867 114.819 115.700 -0.022 0.000 2.507 68 S HA -0.095 4.434 4.470 0.099 0.000 0.235 68 S C 1.703 176.288 174.600 -0.025 0.000 0.988 68 S CA 0.724 58.912 58.200 -0.020 0.000 0.944 68 S CB -0.838 62.353 63.200 -0.015 0.000 0.762 68 S HN 0.083 nan 8.310 nan 0.000 0.526 69 K N 0.946 121.328 120.400 -0.030 0.000 2.362 69 K HA 0.161 4.541 4.320 0.099 0.000 0.200 69 K C 1.333 177.903 176.600 -0.050 0.000 1.046 69 K CA 0.591 56.853 56.287 -0.041 0.000 0.952 69 K CB -0.301 32.175 32.500 -0.041 0.000 0.753 69 K HN 0.501 nan 8.250 nan 0.000 0.466 70 L N 0.476 121.674 121.223 -0.042 0.000 2.640 70 L HA 0.030 4.430 4.340 0.099 0.000 0.230 70 L C 0.851 177.698 176.870 -0.040 0.000 1.123 70 L CA -0.080 54.733 54.840 -0.046 0.000 0.900 70 L CB 0.085 42.121 42.059 -0.038 0.000 1.146 70 L HN -0.076 nan 8.230 nan 0.000 0.484 71 D N 0.207 120.587 120.400 -0.033 0.000 2.263 71 D HA -0.132 4.567 4.640 0.099 0.000 0.208 71 D C 2.150 178.432 176.300 -0.029 0.000 0.971 71 D CA 1.400 55.384 54.000 -0.026 0.000 0.867 71 D CB 0.175 40.963 40.800 -0.020 0.000 0.929 71 D HN 0.299 nan 8.370 nan 0.000 0.492 72 S N -0.822 114.856 115.700 -0.037 0.000 2.607 72 S HA 0.298 4.828 4.470 0.099 0.000 0.224 72 S C 1.051 175.624 174.600 -0.044 0.000 0.969 72 S CA 0.190 58.367 58.200 -0.038 0.000 0.927 72 S CB 0.506 63.679 63.200 -0.046 0.000 0.772 72 S HN 0.209 nan 8.310 nan 0.000 0.533 73 G N 0.744 109.514 108.800 -0.050 0.000 1.837 73 G HA2 0.192 4.211 3.960 0.099 0.000 0.207 73 G HA3 0.192 4.211 3.960 0.099 0.000 0.207 73 G C -0.140 174.716 174.900 -0.074 0.000 1.659 73 G CA -0.843 44.220 45.100 -0.062 0.000 0.956 73 G HN 0.088 nan 8.290 nan 0.000 0.655 74 K N 0.439 120.803 120.400 -0.060 0.000 2.228 74 K HA 0.030 4.410 4.320 0.099 0.000 0.202 74 K C 0.739 177.294 176.600 -0.076 0.000 1.051 74 K CA 0.576 56.831 56.287 -0.053 0.000 0.960 74 K CB 0.410 32.892 32.500 -0.029 0.000 0.743 74 K HN 0.599 nan 8.250 nan 0.000 0.458 75 E N 1.583 121.709 120.200 -0.123 0.000 2.289 75 E HA 0.144 4.553 4.350 0.099 0.000 0.278 75 E C -0.664 175.729 176.600 -0.346 0.000 1.032 75 E CA -0.116 56.165 56.400 -0.199 0.000 0.854 75 E CB 0.872 30.441 29.700 -0.218 0.000 1.046 75 E HN 0.091 nan 8.360 nan 0.000 0.409 76 L N 5.588 126.694 121.223 -0.195 0.000 2.297 76 L HA 0.342 4.742 4.340 0.099 0.000 0.277 76 L C -0.497 176.355 176.870 -0.030 0.000 1.040 76 L CA -0.605 54.144 54.840 -0.151 0.000 0.867 76 L CB -0.381 41.694 42.059 0.025 0.000 1.244 76 L HN 0.633 nan 8.230 nan 0.000 0.433 77 H N 1.990 121.062 119.070 0.002 0.000 2.933 77 H HA 0.687 5.302 4.556 0.098 0.000 0.310 77 H C -1.206 174.127 175.328 0.008 0.000 1.351 77 H CA -1.313 54.764 56.048 0.049 0.000 1.137 77 H CB 1.266 31.078 29.762 0.083 0.000 1.853 77 H HN 0.242 nan 8.280 nan 0.000 0.539 78 I N 1.461 122.180 120.570 0.249 0.000 2.466 78 I HA 0.337 4.566 4.170 0.099 0.000 0.289 78 I C -0.934 175.226 176.117 0.071 0.000 1.026 78 I CA -0.814 60.563 61.300 0.130 0.000 1.078 78 I CB 1.643 39.694 38.000 0.085 0.000 1.249 78 I HN 0.409 nan 8.210 nan 0.000 0.429 79 N N 7.094 125.837 118.700 0.072 0.000 2.321 79 N HA 0.644 5.443 4.740 0.099 0.000 0.299 79 N C -1.145 174.439 175.510 0.122 0.000 1.048 79 N CA -0.499 52.628 53.050 0.127 0.000 0.836 79 N CB 2.568 41.123 38.487 0.113 0.000 1.269 79 N HN 0.418 nan 8.380 nan 0.000 0.486 80 L N 2.356 123.678 121.223 0.165 0.000 2.333 80 L HA 0.612 5.012 4.340 0.099 0.000 0.280 80 L C -0.638 176.330 176.870 0.163 0.000 1.004 80 L CA -0.748 54.164 54.840 0.120 0.000 0.820 80 L CB 1.162 43.269 42.059 0.080 0.000 1.247 80 L HN 0.363 nan 8.230 nan 0.000 0.416 81 I N 4.926 125.561 120.570 0.108 0.000 2.493 81 I HA 0.343 4.572 4.170 0.099 0.000 0.279 81 I C -2.334 173.824 176.117 0.067 0.000 1.045 81 I CA -1.487 59.872 61.300 0.098 0.000 1.106 81 I CB 1.691 39.714 38.000 0.038 0.000 1.216 81 I HN 0.325 nan 8.210 nan 0.000 0.459 82 P HA 0.261 nan 4.420 nan 0.000 0.282 82 P C -0.923 176.404 177.300 0.045 0.000 1.249 82 P CA -0.471 62.666 63.100 0.063 0.000 0.806 82 P CB 1.269 33.013 31.700 0.074 0.000 0.984 83 N N 1.917 120.636 118.700 0.032 0.000 2.581 83 N HA 0.123 4.923 4.740 0.099 0.000 0.279 83 N C 0.393 175.919 175.510 0.025 0.000 1.124 83 N CA -0.352 52.713 53.050 0.025 0.000 0.833 83 N CB 0.977 39.472 38.487 0.013 0.000 1.338 83 N HN 0.123 nan 8.380 nan 0.000 0.533 84 K N 0.932 121.349 120.400 0.028 0.000 2.217 84 K HA 0.014 4.394 4.320 0.099 0.000 0.202 84 K C 1.259 177.874 176.600 0.026 0.000 1.051 84 K CA 0.855 57.158 56.287 0.027 0.000 0.952 84 K CB 0.363 32.877 32.500 0.025 0.000 0.736 84 K HN 0.488 nan 8.250 nan 0.000 0.453 85 Q N 0.813 120.628 119.800 0.025 0.000 2.172 85 Q HA -0.136 4.264 4.340 0.099 0.000 0.200 85 Q C 1.146 177.165 176.000 0.031 0.000 0.964 85 Q CA 1.380 57.198 55.803 0.026 0.000 0.855 85 Q CB 0.131 28.883 28.738 0.023 0.000 0.918 85 Q HN 0.523 nan 8.270 nan 0.000 0.444 86 D N -1.972 118.448 120.400 0.033 0.000 2.469 86 D HA 0.022 4.721 4.640 0.099 0.000 0.213 86 D C -0.068 176.262 176.300 0.050 0.000 1.135 86 D CA -0.360 53.668 54.000 0.046 0.000 0.834 86 D CB 0.043 40.874 40.800 0.051 0.000 1.009 86 D HN 0.001 nan 8.370 nan 0.000 0.507 87 R N 0.140 120.661 120.500 0.035 0.000 3.332 87 R HA -0.141 4.259 4.340 0.099 0.000 0.263 87 R C -0.983 175.322 176.300 0.008 0.000 1.053 87 R CA 1.113 57.233 56.100 0.033 0.000 0.705 87 R CB -2.336 27.992 30.300 0.048 0.000 1.166 87 R HN 0.512 nan 8.270 nan 0.000 0.427 88 T N -2.169 112.372 114.554 -0.021 0.000 2.907 88 T HA 0.666 5.075 4.350 0.099 0.000 0.292 88 T C -0.702 173.974 174.700 -0.040 0.000 1.043 88 T CA -1.108 60.939 62.100 -0.089 0.000 1.003 88 T CB 2.175 70.935 68.868 -0.181 0.000 1.084 88 T HN 0.131 nan 8.240 nan 0.000 0.483 89 L N 1.822 123.017 121.223 -0.047 0.000 2.343 89 L HA 0.686 5.085 4.340 0.099 0.000 0.278 89 L C -0.627 176.241 176.870 -0.003 0.000 0.996 89 L CA -0.052 54.798 54.840 0.017 0.000 0.831 89 L CB 1.832 43.943 42.059 0.087 0.000 1.232 89 L HN 0.961 nan 8.230 nan 0.000 0.413 90 T N 6.193 120.753 114.554 0.011 0.000 2.797 90 T HA 0.666 5.076 4.350 0.099 0.000 0.279 90 T C -0.439 174.281 174.700 0.032 0.000 0.991 90 T CA -0.044 62.059 62.100 0.005 0.000 0.979 90 T CB 1.007 69.869 68.868 -0.010 0.000 0.943 90 T HN 0.369 nan 8.240 nan 0.000 0.444 91 I N 3.296 123.886 120.570 0.033 0.000 2.382 91 I HA 0.426 4.655 4.170 0.099 0.000 0.286 91 I C -0.454 175.682 176.117 0.031 0.000 1.002 91 I CA -0.591 60.732 61.300 0.038 0.000 1.135 91 I CB 1.620 39.643 38.000 0.038 0.000 1.288 91 I HN 0.305 nan 8.210 nan 0.000 0.448 92 V N 5.223 125.157 119.914 0.033 0.000 2.555 92 V HA 0.630 4.810 4.120 0.099 0.000 0.302 92 V C -0.748 175.377 176.094 0.052 0.000 1.038 92 V CA -0.542 61.776 62.300 0.031 0.000 0.887 92 V CB 2.018 33.851 31.823 0.017 0.000 0.991 92 V HN 0.876 nan 8.190 nan 0.000 0.434 93 D N 0.742 121.163 120.400 0.036 0.000 2.581 93 D HA 0.473 5.173 4.640 0.099 0.000 0.232 93 D C 0.038 176.338 176.300 -0.000 0.000 1.143 93 D CA -0.438 53.579 54.000 0.030 0.000 0.881 93 D CB 1.975 42.757 40.800 -0.030 0.000 1.500 93 D HN 0.506 nan 8.370 nan 0.000 0.458 94 T N -1.308 113.221 114.554 -0.041 0.000 3.242 94 T HA 0.525 4.935 4.350 0.099 0.000 0.253 94 T C 0.925 175.543 174.700 -0.137 0.000 0.946 94 T CA -0.487 61.554 62.100 -0.099 0.000 0.944 94 T CB -0.307 68.451 68.868 -0.184 0.000 1.122 94 T HN 0.542 nan 8.240 nan 0.000 0.546 95 G N 0.900 109.622 108.800 -0.130 0.000 2.486 95 G HA2 0.419 4.438 3.960 0.099 0.000 0.272 95 G HA3 0.419 4.438 3.960 0.099 0.000 0.272 95 G C 0.845 175.672 174.900 -0.122 0.000 1.426 95 G CA -0.707 44.307 45.100 -0.144 0.000 1.058 95 G HN 0.426 nan 8.290 nan 0.000 0.531 96 I N -0.183 120.319 120.570 -0.113 0.000 2.567 96 I HA 0.142 4.372 4.170 0.099 0.000 0.257 96 I C 1.447 177.478 176.117 -0.143 0.000 1.184 96 I CA 1.609 62.820 61.300 -0.149 0.000 1.451 96 I CB -0.504 37.444 38.000 -0.087 0.000 1.089 96 I HN 0.978 nan 8.210 nan 0.000 0.441 97 G N 0.692 109.468 108.800 -0.039 0.000 2.828 97 G HA2 -0.259 3.761 3.960 0.099 0.000 0.463 97 G HA3 -0.259 3.761 3.960 0.099 0.000 0.463 97 G C -0.485 174.518 174.900 0.171 0.000 1.394 97 G CA -0.201 44.922 45.100 0.039 0.000 0.862 97 G HN 0.229 nan 8.290 nan 0.000 0.540 98 M N 0.857 120.545 119.600 0.148 0.000 2.464 98 M HA 0.496 5.036 4.480 0.099 0.000 0.308 98 M C 0.842 177.185 176.300 0.072 0.000 1.127 98 M CA -0.399 54.948 55.300 0.079 0.000 0.913 98 M CB 2.549 35.123 32.600 -0.043 0.000 1.689 98 M HN 1.076 nan 8.290 nan 0.000 0.445 99 T N -1.793 112.703 114.554 -0.096 0.000 2.816 99 T HA 0.279 4.689 4.350 0.099 0.000 0.282 99 T C 0.904 175.495 174.700 -0.181 0.000 0.993 99 T CA -0.597 61.445 62.100 -0.098 0.000 0.994 99 T CB 1.321 70.053 68.868 -0.226 0.000 1.025 99 T HN 0.818 nan 8.240 nan 0.000 0.529 100 K N 0.309 120.474 120.400 -0.392 0.000 2.063 100 K HA -0.106 4.273 4.320 0.099 0.000 0.208 100 K C 2.460 178.861 176.600 -0.330 0.000 1.048 100 K CA 1.378 57.254 56.287 -0.685 0.000 0.928 100 K CB -0.878 31.081 32.500 -0.903 0.000 0.713 100 K HN 0.725 nan 8.250 nan 0.000 0.442 101 A N 1.360 124.044 122.820 -0.227 0.000 1.933 101 A HA -0.192 4.188 4.320 0.099 0.000 0.218 101 A C 1.689 179.178 177.584 -0.159 0.000 1.175 101 A CA 1.940 53.879 52.037 -0.164 0.000 0.628 101 A CB -0.558 18.371 19.000 -0.118 0.000 0.814 101 A HN 0.382 nan 8.150 nan 0.000 0.444 102 D N 0.044 120.345 120.400 -0.165 0.000 2.104 102 D HA -0.144 4.555 4.640 0.099 0.000 0.194 102 D C 1.978 178.166 176.300 -0.187 0.000 0.994 102 D CA 1.017 54.923 54.000 -0.156 0.000 0.830 102 D CB -0.345 40.369 40.800 -0.144 0.000 0.959 102 D HN 0.425 nan 8.370 nan 0.000 0.452 103 L N 0.446 121.551 121.223 -0.197 0.000 1.970 103 L HA -0.181 4.219 4.340 0.099 0.000 0.212 103 L C 2.605 179.355 176.870 -0.201 0.000 1.071 103 L CA 0.973 55.680 54.840 -0.221 0.000 0.751 103 L CB -0.319 41.670 42.059 -0.117 0.000 0.889 103 L HN 0.031 nan 8.230 nan 0.000 0.432 104 I N -0.205 120.269 120.570 -0.160 0.000 2.163 104 I HA -0.324 3.906 4.170 0.099 0.000 0.243 104 I C 2.201 178.242 176.117 -0.126 0.000 1.085 104 I CA 1.260 62.453 61.300 -0.177 0.000 1.347 104 I CB -0.377 37.390 38.000 -0.387 0.000 1.044 104 I HN 0.377 nan 8.210 nan 0.000 0.408 105 N N 0.664 119.288 118.700 -0.126 0.000 2.148 105 N HA -0.095 4.705 4.740 0.099 0.000 0.186 105 N C 1.579 177.045 175.510 -0.072 0.000 1.031 105 N CA 1.092 54.097 53.050 -0.074 0.000 0.848 105 N CB -0.528 37.917 38.487 -0.070 0.000 1.005 105 N HN 0.273 nan 8.380 nan 0.000 0.427 106 N N 0.680 119.302 118.700 -0.129 0.000 2.396 106 N HA 0.030 4.829 4.740 0.099 0.000 0.180 106 N C 1.337 176.733 175.510 -0.190 0.000 1.028 106 N CA 0.391 53.353 53.050 -0.146 0.000 0.893 106 N CB 0.145 38.517 38.487 -0.192 0.000 0.967 106 N HN 0.285 nan 8.380 nan 0.000 0.440 107 L N -1.522 119.536 121.223 -0.274 0.000 2.664 107 L HA 0.281 4.680 4.340 0.099 0.000 0.233 107 L C 1.596 178.493 176.870 0.046 0.000 1.113 107 L CA 0.191 54.840 54.840 -0.318 0.000 0.896 107 L CB 0.492 42.017 42.059 -0.891 0.000 1.163 107 L HN 0.098 nan 8.230 nan 0.000 0.497 108 G N -1.089 107.716 108.800 0.008 0.000 2.695 108 G HA2 0.002 4.021 3.960 0.099 0.000 0.205 108 G HA3 0.002 4.021 3.960 0.099 0.000 0.205 108 G C 1.227 176.315 174.900 0.313 0.000 1.068 108 G CA 0.962 46.214 45.100 0.254 0.000 0.842 108 G HN 0.275 nan 8.290 nan 0.000 0.628 109 T N -1.578 113.077 114.554 0.168 0.000 3.174 109 T HA 0.218 4.628 4.350 0.099 0.000 0.252 109 T C 2.214 176.970 174.700 0.094 0.000 0.984 109 T CA 0.198 62.377 62.100 0.132 0.000 1.113 109 T CB -0.326 68.594 68.868 0.088 0.000 1.088 109 T HN -0.004 nan 8.240 nan 0.000 0.442 110 I N 2.530 123.137 120.570 0.060 0.000 2.657 110 I HA -0.025 4.205 4.170 0.099 0.000 0.261 110 I C 2.790 178.946 176.117 0.066 0.000 1.212 110 I CA 1.168 62.494 61.300 0.044 0.000 1.453 110 I CB -0.360 37.647 38.000 0.011 0.000 1.092 110 I HN 0.440 nan 8.210 nan 0.000 0.452 111 A N 1.430 124.311 122.820 0.102 0.000 2.208 111 A HA -0.098 4.282 4.320 0.099 0.000 0.209 111 A C 2.261 179.890 177.584 0.075 0.000 1.161 111 A CA 0.544 52.654 52.037 0.121 0.000 0.782 111 A CB -0.404 18.735 19.000 0.232 0.000 0.816 111 A HN 0.514 nan 8.150 nan 0.000 0.477 112 K N 0.735 121.175 120.400 0.067 0.000 2.044 112 K HA -0.227 4.152 4.320 0.099 0.000 0.210 112 K C 2.039 178.666 176.600 0.046 0.000 1.049 112 K CA 2.150 58.465 56.287 0.047 0.000 0.927 112 K CB -0.755 31.779 32.500 0.057 0.000 0.713 112 K HN 0.447 nan 8.250 nan 0.000 0.443 113 S N 0.991 116.725 115.700 0.058 0.000 2.348 113 S HA -0.075 4.455 4.470 0.099 0.000 0.221 113 S C 2.440 177.097 174.600 0.095 0.000 1.033 113 S CA 0.897 59.137 58.200 0.066 0.000 1.010 113 S CB -1.303 61.934 63.200 0.062 0.000 0.891 113 S HN 0.547 nan 8.310 nan 0.000 0.442 114 G N 1.939 110.807 108.800 0.114 0.000 2.418 114 G HA2 -0.187 3.833 3.960 0.099 0.000 0.217 114 G HA3 -0.187 3.833 3.960 0.099 0.000 0.217 114 G C 1.753 176.751 174.900 0.162 0.000 1.158 114 G CA 1.716 46.922 45.100 0.177 0.000 0.771 114 G HN 0.742 nan 8.290 nan 0.000 0.545 115 T N -1.091 113.516 114.554 0.089 0.000 2.867 115 T HA -0.006 4.403 4.350 0.099 0.000 0.268 115 T C 2.110 176.827 174.700 0.029 0.000 1.057 115 T CA 1.648 63.781 62.100 0.055 0.000 1.136 115 T CB -0.108 68.728 68.868 -0.053 0.000 0.874 115 T HN 0.379 nan 8.240 nan 0.000 0.466 116 K N 1.269 121.684 120.400 0.026 0.000 2.031 116 K HA 0.153 4.533 4.320 0.099 0.000 0.205 116 K C 2.665 179.263 176.600 -0.003 0.000 1.049 116 K CA 0.985 57.272 56.287 0.001 0.000 0.939 116 K CB -0.559 31.951 32.500 0.017 0.000 0.717 116 K HN 0.385 nan 8.250 nan 0.000 0.438 117 A N 0.695 123.555 122.820 0.067 0.000 1.933 117 A HA -0.162 4.218 4.320 0.099 0.000 0.218 117 A C 1.960 179.481 177.584 -0.106 0.000 1.175 117 A CA 1.236 53.344 52.037 0.119 0.000 0.628 117 A CB -0.732 18.470 19.000 0.338 0.000 0.814 117 A HN 0.506 nan 8.150 nan 0.000 0.444 118 F N 0.179 119.814 119.950 -0.526 0.000 2.146 118 F HA -0.072 4.500 4.527 0.074 0.000 0.298 118 F C 2.245 177.732 175.800 -0.522 0.000 1.096 118 F CA 1.651 59.023 58.000 -1.048 0.000 1.275 118 F CB -0.357 38.170 39.000 -0.788 0.000 1.008 118 F HN 0.129 nan 8.300 nan 0.000 0.480 119 M N -0.138 119.208 119.600 -0.423 0.000 2.159 119 M HA -0.193 4.347 4.480 0.099 0.000 0.263 119 M C 1.988 178.093 176.300 -0.325 0.000 1.063 119 M CA 1.715 56.766 55.300 -0.416 0.000 1.110 119 M CB -0.543 31.924 32.600 -0.221 0.000 1.374 119 M HN 0.196 nan 8.290 nan 0.000 0.411 120 E N 0.338 120.405 120.200 -0.222 0.000 2.106 120 E HA -0.125 4.285 4.350 0.099 0.000 0.192 120 E C 2.077 178.584 176.600 -0.155 0.000 0.984 120 E CA 1.106 57.423 56.400 -0.140 0.000 0.806 120 E CB -0.094 29.570 29.700 -0.060 0.000 0.750 120 E HN 0.490 nan 8.360 nan 0.000 0.458 121 A N 1.257 123.942 122.820 -0.224 0.000 1.898 121 A HA -0.143 4.236 4.320 0.099 0.000 0.216 121 A C 2.183 179.627 177.584 -0.234 0.000 1.181 121 A CA 0.944 52.882 52.037 -0.166 0.000 0.620 121 A CB -0.599 18.313 19.000 -0.146 0.000 0.819 121 A HN 0.124 nan 8.150 nan 0.000 0.442 122 L N -0.815 120.141 121.223 -0.445 0.000 2.046 122 L HA -0.259 4.140 4.340 0.099 0.000 0.208 122 L C 2.898 179.636 176.870 -0.220 0.000 1.077 122 L CA 1.871 56.476 54.840 -0.393 0.000 0.747 122 L CB -0.511 41.204 42.059 -0.574 0.000 0.896 122 L HN 0.614 nan 8.230 nan 0.000 0.432 123 Q N 0.230 119.911 119.800 -0.198 0.000 2.170 123 Q HA -0.183 4.216 4.340 0.099 0.000 0.203 123 Q C 1.857 177.809 176.000 -0.080 0.000 0.976 123 Q CA 1.548 57.279 55.803 -0.121 0.000 0.858 123 Q CB -0.015 28.659 28.738 -0.108 0.000 0.907 123 Q HN 0.507 nan 8.270 nan 0.000 0.433 124 A N -0.673 122.102 122.820 -0.076 0.000 2.302 124 A HA 0.364 4.743 4.320 0.099 0.000 0.219 124 A C 1.232 178.802 177.584 -0.024 0.000 1.243 124 A CA 0.640 52.655 52.037 -0.037 0.000 0.856 124 A CB -0.280 18.710 19.000 -0.017 0.000 0.893 124 A HN 0.614 nan 8.150 nan 0.000 0.491 125 G N -2.103 106.673 108.800 -0.040 0.000 2.159 125 G HA2 0.125 4.145 3.960 0.099 0.000 0.227 125 G HA3 0.125 4.145 3.960 0.099 0.000 0.227 125 G C 0.460 175.357 174.900 -0.005 0.000 0.986 125 G CA 0.160 45.250 45.100 -0.017 0.000 0.651 125 G HN 1.503 nan 8.290 nan 0.000 0.523 126 A N -0.386 122.418 122.820 -0.026 0.000 2.346 126 A HA 0.597 4.976 4.320 0.099 0.000 0.252 126 A C 0.235 177.823 177.584 0.006 0.000 1.089 126 A CA 0.759 52.806 52.037 0.016 0.000 0.797 126 A CB 0.382 19.401 19.000 0.032 0.000 1.047 126 A HN 0.552 nan 8.150 nan 0.000 0.494 127 D N -0.355 120.092 120.400 0.078 0.000 2.193 127 D HA 0.417 5.117 4.640 0.099 0.000 0.249 127 D C 1.032 177.382 176.300 0.082 0.000 1.034 127 D CA -0.426 53.625 54.000 0.086 0.000 0.902 127 D CB 0.628 41.520 40.800 0.153 0.000 1.182 127 D HN 0.350 nan 8.370 nan 0.000 0.436 128 I N 1.576 122.085 120.570 -0.100 0.000 2.423 128 I HA -0.248 3.982 4.170 0.099 0.000 0.254 128 I C 2.072 178.193 176.117 0.006 0.000 1.151 128 I CA 0.979 62.221 61.300 -0.096 0.000 1.421 128 I CB -0.215 37.370 38.000 -0.691 0.000 1.079 128 I HN 0.453 nan 8.210 nan 0.000 0.431 129 S N 0.335 116.055 115.700 0.034 0.000 2.500 129 S HA -0.109 4.421 4.470 0.099 0.000 0.239 129 S C 1.696 176.357 174.600 0.102 0.000 0.989 129 S CA 0.747 59.009 58.200 0.104 0.000 0.951 129 S CB -0.377 62.936 63.200 0.188 0.000 0.759 129 S HN 0.466 nan 8.310 nan 0.000 0.523 130 M N 0.437 120.143 119.600 0.176 0.000 2.495 130 M HA 0.345 4.885 4.480 0.099 0.000 0.237 130 M C 1.760 178.170 176.300 0.184 0.000 1.131 130 M CA 0.088 55.523 55.300 0.226 0.000 1.032 130 M CB -0.356 32.461 32.600 0.361 0.000 1.513 130 M HN 0.332 nan 8.290 nan 0.000 0.488 131 I N 0.898 121.388 120.570 -0.135 0.000 2.236 131 I HA -0.270 3.960 4.170 0.099 0.000 0.249 131 I C 2.153 178.116 176.117 -0.256 0.000 1.102 131 I CA 1.762 62.610 61.300 -0.754 0.000 1.365 131 I CB -0.135 37.408 38.000 -0.761 0.000 1.051 131 I HN 0.359 nan 8.210 nan 0.000 0.420 132 G N -0.526 108.214 108.800 -0.100 0.000 2.448 132 G HA2 -0.256 3.764 3.960 0.099 0.000 0.219 132 G HA3 -0.256 3.764 3.960 0.099 0.000 0.219 132 G C 1.445 176.328 174.900 -0.028 0.000 1.127 132 G CA 0.514 45.585 45.100 -0.049 0.000 0.766 132 G HN 0.531 nan 8.290 nan 0.000 0.552 133 Q N -0.855 118.935 119.800 -0.017 0.000 2.437 133 Q HA 0.068 4.467 4.340 0.099 0.000 0.210 133 Q C 1.176 176.987 176.000 -0.315 0.000 0.972 133 Q CA 0.529 56.236 55.803 -0.160 0.000 0.903 133 Q CB -0.060 28.545 28.738 -0.220 0.000 0.967 133 Q HN 0.638 nan 8.270 nan 0.000 0.486 134 F N -1.084 118.820 119.950 -0.077 0.000 2.664 134 F HA 0.289 4.854 4.527 0.063 0.000 0.303 134 F C 1.375 177.149 175.800 -0.044 0.000 1.092 134 F CA 0.190 58.165 58.000 -0.042 0.000 1.305 134 F CB 0.865 39.851 39.000 -0.023 0.000 1.054 134 F HN 0.057 nan 8.300 nan 0.000 0.565 135 G N 0.947 109.782 108.800 0.059 0.000 2.153 135 G HA2 -0.290 3.730 3.960 0.099 0.000 0.252 135 G HA3 -0.290 3.730 3.960 0.099 0.000 0.252 135 G C 0.533 175.471 174.900 0.063 0.000 0.994 135 G CA 0.583 45.704 45.100 0.036 0.000 0.698 135 G HN 0.623 nan 8.290 nan 0.000 0.521 136 V N -2.943 117.011 119.914 0.067 0.000 2.991 136 V HA 0.700 4.880 4.120 0.099 0.000 0.355 136 V C 1.827 177.986 176.094 0.109 0.000 1.384 136 V CA 0.947 63.343 62.300 0.159 0.000 1.171 136 V CB 0.090 32.034 31.823 0.203 0.000 1.190 136 V HN 0.789 nan 8.190 nan 0.000 0.540 137 G N 0.692 109.493 108.800 0.003 0.000 2.479 137 G HA2 -0.278 3.741 3.960 0.099 0.000 0.220 137 G HA3 -0.278 3.741 3.960 0.099 0.000 0.220 137 G C 1.113 176.001 174.900 -0.020 0.000 1.115 137 G CA 1.226 46.304 45.100 -0.038 0.000 0.757 137 G HN 0.643 nan 8.290 nan 0.000 0.560 138 F N 1.033 120.870 119.950 -0.189 0.000 2.120 138 F HA -0.150 4.436 4.527 0.097 0.000 0.300 138 F C 2.217 177.843 175.800 -0.289 0.000 1.095 138 F CA 1.174 58.984 58.000 -0.316 0.000 1.249 138 F CB -0.241 38.437 39.000 -0.537 0.000 0.995 138 F HN 0.221 nan 8.300 nan 0.000 0.480 139 Y N 0.647 120.905 120.300 -0.069 0.000 2.574 139 Y HA -0.130 4.476 4.550 0.094 0.000 0.294 139 Y C 2.802 178.665 175.900 -0.063 0.000 1.142 139 Y CA 0.963 59.028 58.100 -0.057 0.000 1.314 139 Y CB -1.297 37.201 38.460 0.064 0.000 0.991 139 Y HN 0.245 nan 8.280 nan 0.000 0.555 140 S N -0.414 115.277 115.700 -0.016 0.000 2.500 140 S HA -0.151 4.379 4.470 0.099 0.000 0.239 140 S C 2.201 176.756 174.600 -0.075 0.000 0.989 140 S CA 0.544 58.740 58.200 -0.007 0.000 0.951 140 S CB -0.542 62.655 63.200 -0.005 0.000 0.759 140 S HN 0.386 nan 8.310 nan 0.000 0.523 141 A N 0.862 123.519 122.820 -0.271 0.000 1.978 141 A HA -0.028 4.352 4.320 0.099 0.000 0.220 141 A C 1.719 179.013 177.584 -0.484 0.000 1.170 141 A CA 1.227 53.000 52.037 -0.441 0.000 0.636 141 A CB -1.092 17.465 19.000 -0.738 0.000 0.810 141 A HN 0.658 nan 8.150 nan 0.000 0.448 142 Y N -0.080 120.114 120.300 -0.177 0.000 2.632 142 Y HA 0.081 4.689 4.550 0.096 0.000 0.301 142 Y C 1.821 177.657 175.900 -0.107 0.000 1.172 142 Y CA 0.316 58.348 58.100 -0.113 0.000 1.328 142 Y CB -0.448 37.980 38.460 -0.053 0.000 1.016 142 Y HN 0.221 nan 8.280 nan 0.000 0.529 143 L N -0.789 120.415 121.223 -0.032 0.000 2.093 143 L HA -0.153 4.247 4.340 0.099 0.000 0.208 143 L C 2.035 178.850 176.870 -0.092 0.000 1.085 143 L CA 1.414 56.243 54.840 -0.019 0.000 0.755 143 L CB -0.350 41.725 42.059 0.028 0.000 0.904 143 L HN 0.284 nan 8.230 nan 0.000 0.435 144 V N -4.945 114.798 119.914 -0.284 0.000 3.645 144 V HA 0.474 4.654 4.120 0.099 0.000 0.275 144 V C 0.712 176.657 176.094 -0.248 0.000 1.356 144 V CA 0.022 62.131 62.300 -0.319 0.000 1.051 144 V CB -0.008 31.379 31.823 -0.727 0.000 0.828 144 V HN 0.116 nan 8.190 nan 0.000 0.441 145 A N 1.347 124.011 122.820 -0.261 0.000 2.340 145 A HA 0.713 5.093 4.320 0.099 0.000 0.331 145 A C 0.806 178.389 177.584 -0.002 0.000 1.140 145 A CA 0.067 52.002 52.037 -0.169 0.000 0.801 145 A CB 1.222 20.044 19.000 -0.297 0.000 1.234 145 A HN 0.533 nan 8.150 nan 0.000 0.469 146 E N 0.977 121.221 120.200 0.072 0.000 2.400 146 E HA 0.160 4.569 4.350 0.099 0.000 0.195 146 E C 0.364 177.095 176.600 0.219 0.000 1.012 146 E CA 0.364 56.850 56.400 0.145 0.000 0.875 146 E CB 0.266 30.021 29.700 0.090 0.000 0.859 146 E HN 0.471 nan 8.360 nan 0.000 0.498 147 K N 0.641 121.157 120.400 0.194 0.000 2.527 147 K HA 0.428 4.808 4.320 0.099 0.000 0.260 147 K C -1.963 174.794 176.600 0.262 0.000 0.937 147 K CA -0.731 55.693 56.287 0.228 0.000 0.826 147 K CB 2.731 35.239 32.500 0.014 0.000 1.359 147 K HN -0.036 nan 8.250 nan 0.000 0.434 148 V N 2.105 122.210 119.914 0.318 0.000 2.638 148 V HA 0.479 4.658 4.120 0.099 0.000 0.306 148 V C -0.864 175.541 176.094 0.519 0.000 1.052 148 V CA -0.689 61.809 62.300 0.330 0.000 0.885 148 V CB 2.082 33.982 31.823 0.129 0.000 0.999 148 V HN 0.880 nan 8.190 nan 0.000 0.424 149 T N 3.685 118.520 114.554 0.468 0.000 2.824 149 T HA 0.663 5.073 4.350 0.099 0.000 0.282 149 T C -0.654 174.285 174.700 0.398 0.000 0.993 149 T CA -0.468 61.908 62.100 0.461 0.000 0.967 149 T CB 1.778 70.887 68.868 0.402 0.000 0.960 149 T HN 0.365 nan 8.240 nan 0.000 0.441 150 V N 4.833 125.019 119.914 0.453 0.000 2.444 150 V HA 0.477 4.656 4.120 0.099 0.000 0.294 150 V C -0.692 175.532 176.094 0.217 0.000 1.022 150 V CA -0.913 61.539 62.300 0.252 0.000 0.850 150 V CB 1.496 33.355 31.823 0.059 0.000 0.992 150 V HN 0.730 nan 8.190 nan 0.000 0.426 151 I N 3.801 124.455 120.570 0.140 0.000 2.378 151 I HA 0.601 4.831 4.170 0.099 0.000 0.291 151 I C 0.157 176.324 176.117 0.083 0.000 0.992 151 I CA 0.032 61.406 61.300 0.123 0.000 1.154 151 I CB 1.501 39.558 38.000 0.094 0.000 1.315 151 I HN 0.633 nan 8.210 nan 0.000 0.448 152 T N 5.426 120.041 114.554 0.102 0.000 2.916 152 T HA 0.615 5.024 4.350 0.099 0.000 0.305 152 T C -1.120 173.639 174.700 0.099 0.000 1.119 152 T CA -0.629 61.520 62.100 0.082 0.000 1.008 152 T CB 1.847 70.755 68.868 0.067 0.000 1.129 152 T HN 0.580 nan 8.240 nan 0.000 0.480 153 K N 2.529 122.973 120.400 0.074 0.000 2.601 153 K HA 0.426 4.806 4.320 0.099 0.000 0.249 153 K C -1.644 175.012 176.600 0.093 0.000 0.966 153 K CA -0.717 55.612 56.287 0.069 0.000 0.827 153 K CB 0.810 33.318 32.500 0.014 0.000 1.178 153 K HN 0.688 nan 8.250 nan 0.000 0.437 154 H N 3.188 122.278 119.070 0.032 0.000 2.529 154 H HA 0.441 5.056 4.556 0.099 0.000 0.348 154 H C -0.612 174.727 175.328 0.017 0.000 1.152 154 H CA -0.589 55.473 56.048 0.024 0.000 1.202 154 H CB 1.300 31.087 29.762 0.041 0.000 1.562 154 H HN 0.652 nan 8.280 nan 0.000 0.515 155 N N 2.803 121.458 118.700 -0.076 0.000 2.407 155 N HA -0.074 4.726 4.740 0.099 0.000 0.250 155 N C 0.061 175.679 175.510 0.181 0.000 1.236 155 N CA 0.892 53.954 53.050 0.020 0.000 0.879 155 N CB 0.197 38.639 38.487 -0.074 0.000 1.088 155 N HN 0.657 nan 8.380 nan 0.000 0.450 156 D N -1.263 119.197 120.400 0.100 0.000 3.076 156 D HA -0.186 4.513 4.640 0.099 0.000 0.218 156 D C -0.637 175.724 176.300 0.102 0.000 1.156 156 D CA 1.064 55.119 54.000 0.092 0.000 0.921 156 D CB -0.605 40.253 40.800 0.097 0.000 1.113 156 D HN 0.536 nan 8.370 nan 0.000 0.418 157 D N -0.288 120.180 120.400 0.115 0.000 2.579 157 D HA 0.315 5.015 4.640 0.099 0.000 0.257 157 D C -0.295 176.026 176.300 0.035 0.000 1.176 157 D CA -0.367 53.701 54.000 0.113 0.000 0.914 157 D CB 1.477 42.386 40.800 0.181 0.000 1.431 157 D HN -0.124 nan 8.370 nan 0.000 0.454 158 E N 0.130 120.296 120.200 -0.056 0.000 2.342 158 E HA 0.185 4.594 4.350 0.099 0.000 0.257 158 E C -0.288 176.015 176.600 -0.495 0.000 1.150 158 E CA -0.506 55.720 56.400 -0.290 0.000 0.926 158 E CB 1.012 30.471 29.700 -0.401 0.000 1.074 158 E HN 0.239 nan 8.360 nan 0.000 0.449 159 Q N 1.152 120.695 119.800 -0.429 0.000 2.279 159 Q HA 0.187 4.587 4.340 0.099 0.000 0.256 159 Q C -1.628 174.099 176.000 -0.456 0.000 0.937 159 Q CA -0.110 55.511 55.803 -0.302 0.000 0.933 159 Q CB 0.428 29.087 28.738 -0.131 0.000 1.189 159 Q HN 0.347 nan 8.270 nan 0.000 0.417 160 Y N 0.884 121.224 120.300 0.066 0.000 2.562 160 Y HA 0.710 5.319 4.550 0.099 0.000 0.343 160 Y C -0.258 175.711 175.900 0.115 0.000 1.025 160 Y CA -1.044 57.110 58.100 0.090 0.000 1.082 160 Y CB 2.143 40.660 38.460 0.095 0.000 1.264 160 Y HN 0.647 nan 8.280 nan 0.000 0.478 161 A N 1.679 124.694 122.820 0.325 0.000 2.330 161 A HA 0.568 4.948 4.320 0.099 0.000 0.313 161 A C -1.938 175.861 177.584 0.358 0.000 1.124 161 A CA -0.572 51.636 52.037 0.284 0.000 0.774 161 A CB 0.429 19.550 19.000 0.202 0.000 1.198 161 A HN 0.857 nan 8.150 nan 0.000 0.465 162 W N 2.059 123.455 121.300 0.159 0.000 2.606 162 W HA 0.689 5.409 4.660 0.101 0.000 0.332 162 W C -0.390 176.253 176.519 0.206 0.000 1.052 162 W CA -0.236 57.216 57.345 0.179 0.000 1.223 162 W CB 1.139 30.653 29.460 0.090 0.000 1.383 162 W HN 0.771 nan 8.180 nan 0.000 0.524 163 E N 3.669 123.740 120.200 -0.215 0.000 2.352 163 E HA 0.484 4.894 4.350 0.099 0.000 0.280 163 E C -1.847 174.440 176.600 -0.521 0.000 0.930 163 E CA -0.625 55.669 56.400 -0.177 0.000 0.765 163 E CB 2.149 31.857 29.700 0.014 0.000 1.219 163 E HN 0.271 nan 8.360 nan 0.000 0.434 164 S N 1.600 117.166 115.700 -0.223 0.000 2.543 164 S HA 0.355 4.884 4.470 0.099 0.000 0.273 164 S C -0.891 173.859 174.600 0.249 0.000 1.152 164 S CA -0.513 57.689 58.200 0.002 0.000 0.910 164 S CB 1.736 65.021 63.200 0.142 0.000 1.105 164 S HN 0.335 nan 8.310 nan 0.000 0.465 165 S N 2.626 118.428 115.700 0.169 0.000 2.574 165 S HA 0.493 5.022 4.470 0.099 0.000 0.242 165 S C 0.736 175.388 174.600 0.087 0.000 0.982 165 S CA 0.282 58.583 58.200 0.169 0.000 0.977 165 S CB 0.349 63.596 63.200 0.078 0.000 0.814 165 S HN 1.838 nan 8.310 nan 0.000 0.464 166 A N 0.611 123.436 122.820 0.009 0.000 2.791 166 A HA -0.158 4.222 4.320 0.099 0.000 0.292 166 A C 1.126 178.684 177.584 -0.043 0.000 1.487 166 A CA 0.813 52.739 52.037 -0.185 0.000 0.760 166 A CB -1.859 16.855 19.000 -0.477 0.000 1.031 166 A HN 0.696 nan 8.150 nan 0.000 0.503 167 G N -1.824 107.014 108.800 0.062 0.000 3.523 167 G HA2 0.551 4.571 3.960 0.099 0.000 0.270 167 G HA3 0.551 4.571 3.960 0.099 0.000 0.270 167 G C 1.565 176.519 174.900 0.091 0.000 1.134 167 G CA 1.315 46.445 45.100 0.050 0.000 0.825 167 G HN 2.298 nan 8.290 nan 0.000 0.534 168 G N -0.463 108.448 108.800 0.185 0.000 2.194 168 G HA2 -0.125 3.895 3.960 0.099 0.000 0.236 168 G HA3 -0.125 3.895 3.960 0.099 0.000 0.236 168 G C 0.469 175.589 174.900 0.366 0.000 0.987 168 G CA 0.672 45.929 45.100 0.263 0.000 0.635 168 G HN 1.686 nan 8.290 nan 0.000 0.520 169 S N -0.649 115.213 115.700 0.271 0.000 2.685 169 S HA 0.929 5.459 4.470 0.099 0.000 0.282 169 S C -0.715 173.830 174.600 -0.093 0.000 1.159 169 S CA -0.267 57.899 58.200 -0.056 0.000 0.833 169 S CB 2.537 65.655 63.200 -0.136 0.000 1.151 169 S HN 1.750 nan 8.310 nan 0.000 0.485 170 F N -1.150 118.534 119.950 -0.443 0.000 2.643 170 F HA 0.876 5.465 4.527 0.102 0.000 0.314 170 F C -0.599 175.011 175.800 -0.317 0.000 1.096 170 F CA -0.659 57.030 58.000 -0.518 0.000 0.953 170 F CB 1.334 39.793 39.000 -0.900 0.000 1.345 170 F HN 0.838 nan 8.300 nan 0.000 0.468 171 T N -0.320 114.128 114.554 -0.178 0.000 2.912 171 T HA 0.845 5.255 4.350 0.099 0.000 0.288 171 T C -1.339 173.421 174.700 0.101 0.000 1.030 171 T CA -0.824 61.234 62.100 -0.070 0.000 1.020 171 T CB 1.719 70.541 68.868 -0.075 0.000 1.056 171 T HN 0.769 nan 8.240 nan 0.000 0.480 172 V N 2.533 122.574 119.914 0.212 0.000 2.760 172 V HA 0.839 5.018 4.120 0.099 0.000 0.309 172 V C -0.294 175.933 176.094 0.221 0.000 1.077 172 V CA -1.008 61.465 62.300 0.288 0.000 0.910 172 V CB 1.867 33.915 31.823 0.375 0.000 1.008 172 V HN 1.234 nan 8.190 nan 0.000 0.424 173 R N 1.054 121.699 120.500 0.242 0.000 2.716 173 R HA 0.592 4.992 4.340 0.099 0.000 0.271 173 R C -1.207 175.266 176.300 0.289 0.000 1.028 173 R CA -0.744 55.485 56.100 0.215 0.000 0.883 173 R CB 1.659 32.038 30.300 0.131 0.000 1.250 173 R HN 0.449 nan 8.270 nan 0.000 0.465 174 T N 1.434 116.121 114.554 0.223 0.000 2.814 174 T HA 0.039 4.448 4.350 0.099 0.000 0.297 174 T C -0.531 174.201 174.700 0.054 0.000 0.956 174 T CA 0.239 62.409 62.100 0.117 0.000 1.123 174 T CB 0.640 69.537 68.868 0.048 0.000 0.902 174 T HN 0.437 nan 8.240 nan 0.000 0.528 175 D N 1.969 122.374 120.400 0.009 0.000 2.348 175 D HA 0.151 4.851 4.640 0.099 0.000 0.253 175 D C 1.349 177.646 176.300 -0.005 0.000 1.161 175 D CA -0.150 53.864 54.000 0.023 0.000 0.876 175 D CB 0.925 41.743 40.800 0.030 0.000 1.160 175 D HN 0.550 nan 8.370 nan 0.000 0.459 176 T N 0.310 114.871 114.554 0.012 0.000 3.060 176 T HA 0.288 4.698 4.350 0.099 0.000 0.249 176 T C 1.235 175.938 174.700 0.005 0.000 1.079 176 T CA -0.145 61.958 62.100 0.004 0.000 1.013 176 T CB 0.071 68.946 68.868 0.011 0.000 0.975 176 T HN 0.297 nan 8.240 nan 0.000 0.518 177 G N 1.109 109.917 108.800 0.012 0.000 2.529 177 G HA2 0.304 4.324 3.960 0.099 0.000 0.277 177 G HA3 0.304 4.324 3.960 0.099 0.000 0.277 177 G C -0.455 174.446 174.900 0.002 0.000 1.383 177 G CA -0.798 44.310 45.100 0.012 0.000 1.050 177 G HN 0.506 nan 8.290 nan 0.000 0.526 178 E N 0.996 121.197 120.200 0.002 0.000 2.376 178 E HA 0.150 4.559 4.350 0.099 0.000 0.266 178 E C -2.007 174.587 176.600 -0.009 0.000 1.009 178 E CA -1.078 55.319 56.400 -0.005 0.000 0.902 178 E CB 0.571 30.267 29.700 -0.007 0.000 0.972 178 E HN 0.138 nan 8.360 nan 0.000 0.439 179 P HA -0.072 nan 4.420 nan 0.000 0.267 179 P C -0.116 177.175 177.300 -0.014 0.000 1.200 179 P CA 0.527 63.617 63.100 -0.018 0.000 0.772 179 P CB 0.518 32.207 31.700 -0.020 0.000 0.855 180 M N 0.664 120.256 119.600 -0.014 0.000 2.414 180 M HA 0.165 4.704 4.480 0.099 0.000 0.251 180 M C 1.525 177.817 176.300 -0.015 0.000 1.116 180 M CA 0.879 56.173 55.300 -0.011 0.000 1.056 180 M CB -0.029 32.569 32.600 -0.004 0.000 1.388 180 M HN 0.697 nan 8.290 nan 0.000 0.487 181 G N 1.958 110.747 108.800 -0.019 0.000 3.909 181 G HA2 -0.272 3.747 3.960 0.099 0.000 0.218 181 G HA3 -0.272 3.747 3.960 0.099 0.000 0.218 181 G C 0.419 175.301 174.900 -0.031 0.000 1.404 181 G CA 0.320 45.406 45.100 -0.024 0.000 0.905 181 G HN 0.435 nan 8.290 nan 0.000 0.589 182 R N -0.106 120.373 120.500 -0.035 0.000 2.979 182 R HA 0.539 4.939 4.340 0.099 0.000 0.245 182 R C -0.048 176.223 176.300 -0.048 0.000 1.104 182 R CA 0.700 56.771 56.100 -0.049 0.000 1.056 182 R CB 0.600 30.853 30.300 -0.078 0.000 1.265 182 R HN 2.302 nan 8.270 nan 0.000 0.470 183 G N 0.952 109.728 108.800 -0.040 0.000 2.293 183 G HA2 0.054 4.074 3.960 0.099 0.000 0.282 183 G HA3 0.054 4.074 3.960 0.099 0.000 0.282 183 G C -1.544 173.347 174.900 -0.015 0.000 1.299 183 G CA -0.396 44.681 45.100 -0.038 0.000 1.018 183 G HN 0.552 nan 8.290 nan 0.000 0.478 184 T N 0.278 114.822 114.554 -0.017 0.000 2.912 184 T HA 0.631 5.041 4.350 0.099 0.000 0.299 184 T C -0.704 173.998 174.700 0.003 0.000 1.052 184 T CA -0.562 61.531 62.100 -0.011 0.000 0.996 184 T CB 1.988 70.832 68.868 -0.040 0.000 1.070 184 T HN 0.726 nan 8.240 nan 0.000 0.465 185 K N 2.508 122.920 120.400 0.019 0.000 2.413 185 K HA 0.659 5.039 4.320 0.099 0.000 0.257 185 K C -1.423 175.207 176.600 0.050 0.000 0.946 185 K CA -0.618 55.687 56.287 0.030 0.000 0.823 185 K CB 1.092 33.611 32.500 0.031 0.000 1.109 185 K HN 0.357 nan 8.250 nan 0.000 0.427 186 V N 6.651 126.595 119.914 0.050 0.000 2.347 186 V HA 0.371 4.551 4.120 0.099 0.000 0.280 186 V C -0.168 175.953 176.094 0.045 0.000 1.021 186 V CA -0.688 61.658 62.300 0.077 0.000 0.847 186 V CB 1.031 32.908 31.823 0.091 0.000 0.990 186 V HN 0.706 nan 8.190 nan 0.000 0.444 187 I N 6.337 126.937 120.570 0.050 0.000 2.312 187 I HA 0.377 4.607 4.170 0.099 0.000 0.290 187 I C -0.378 175.665 176.117 -0.122 0.000 1.008 187 I CA -0.301 60.966 61.300 -0.054 0.000 1.226 187 I CB 1.170 39.129 38.000 -0.069 0.000 1.371 187 I HN 0.361 nan 8.210 nan 0.000 0.468 188 L N 6.228 127.348 121.223 -0.171 0.000 2.257 188 L HA 0.344 4.743 4.340 0.099 0.000 0.290 188 L C 0.063 176.786 176.870 -0.246 0.000 1.044 188 L CA -0.562 54.169 54.840 -0.181 0.000 0.810 188 L CB 0.163 42.113 42.059 -0.183 0.000 1.193 188 L HN 0.515 nan 8.230 nan 0.000 0.425 189 H N 5.449 124.495 119.070 -0.039 0.000 2.969 189 H HA 0.267 4.882 4.556 0.099 0.000 0.269 189 H C 0.038 175.347 175.328 -0.033 0.000 1.223 189 H CA -0.455 55.587 56.048 -0.010 0.000 1.400 189 H CB 0.540 30.314 29.762 0.020 0.000 1.500 189 H HN 0.458 nan 8.280 nan 0.000 0.486 190 L N 2.589 123.823 121.223 0.019 0.000 2.483 190 L HA 0.029 4.429 4.340 0.099 0.000 0.275 190 L C 0.928 177.816 176.870 0.030 0.000 1.220 190 L CA 0.143 54.979 54.840 -0.007 0.000 0.833 190 L CB 0.474 42.535 42.059 0.003 0.000 1.102 190 L HN 0.369 nan 8.230 nan 0.000 0.490 191 K N 1.250 121.660 120.400 0.016 0.000 2.258 191 K HA -0.020 4.359 4.320 0.099 0.000 0.264 191 K C 0.919 177.543 176.600 0.041 0.000 1.007 191 K CA -0.121 56.186 56.287 0.033 0.000 0.941 191 K CB 0.727 33.244 32.500 0.029 0.000 0.966 191 K HN 0.511 nan 8.250 nan 0.000 0.480 192 E N 1.524 121.749 120.200 0.042 0.000 2.130 192 E HA -0.247 4.163 4.350 0.099 0.000 0.196 192 E C 0.709 177.333 176.600 0.040 0.000 0.998 192 E CA 1.866 58.290 56.400 0.039 0.000 0.806 192 E CB 0.146 29.868 29.700 0.037 0.000 0.738 192 E HN 0.636 nan 8.360 nan 0.000 0.459 193 D N -0.737 119.692 120.400 0.047 0.000 2.336 193 D HA -0.065 4.635 4.640 0.099 0.000 0.228 193 D C 0.430 176.765 176.300 0.058 0.000 1.120 193 D CA 0.153 54.183 54.000 0.050 0.000 0.839 193 D CB 0.285 41.123 40.800 0.063 0.000 0.932 193 D HN 0.101 nan 8.370 nan 0.000 0.509 194 Q N 0.013 119.855 119.800 0.070 0.000 2.141 194 Q HA 0.094 4.494 4.340 0.099 0.000 0.248 194 Q C 1.014 177.081 176.000 0.112 0.000 0.834 194 Q CA 0.188 56.067 55.803 0.127 0.000 1.096 194 Q CB 0.721 29.561 28.738 0.171 0.000 1.189 194 Q HN 0.442 nan 8.270 nan 0.000 0.471 195 T N -2.433 112.143 114.554 0.037 0.000 3.113 195 T HA -0.125 4.285 4.350 0.099 0.000 0.263 195 T C 1.480 176.163 174.700 -0.027 0.000 1.143 195 T CA 0.996 63.112 62.100 0.026 0.000 1.090 195 T CB -0.009 68.869 68.868 0.018 0.000 0.922 195 T HN 0.501 nan 8.240 nan 0.000 0.521 196 E N 0.391 120.502 120.200 -0.147 0.000 2.209 196 E HA -0.223 4.186 4.350 0.099 0.000 0.196 196 E C 0.941 177.377 176.600 -0.273 0.000 0.993 196 E CA 0.993 57.236 56.400 -0.261 0.000 0.819 196 E CB -0.767 28.684 29.700 -0.415 0.000 0.745 196 E HN 0.654 nan 8.360 nan 0.000 0.477 197 Y N 0.744 121.091 120.300 0.078 0.000 2.553 197 Y HA 0.157 4.767 4.550 0.101 0.000 0.303 197 Y C 1.515 177.472 175.900 0.095 0.000 1.194 197 Y CA 0.361 58.536 58.100 0.125 0.000 1.305 197 Y CB 0.051 38.632 38.460 0.202 0.000 1.045 197 Y HN 0.055 nan 8.280 nan 0.000 0.514 198 L N -0.864 120.437 121.223 0.130 0.000 2.616 198 L HA 0.133 4.533 4.340 0.099 0.000 0.229 198 L C 0.452 177.359 176.870 0.062 0.000 1.110 198 L CA 0.054 54.951 54.840 0.094 0.000 0.884 198 L CB 0.141 42.238 42.059 0.063 0.000 1.115 198 L HN -0.050 nan 8.230 nan 0.000 0.481 199 E N 1.277 121.501 120.200 0.040 0.000 2.259 199 E HA -0.030 4.380 4.350 0.099 0.000 0.281 199 E C 0.625 177.245 176.600 0.034 0.000 1.037 199 E CA 0.040 56.453 56.400 0.021 0.000 0.854 199 E CB 1.658 31.353 29.700 -0.008 0.000 1.051 199 E HN 0.174 nan 8.360 nan 0.000 0.409 200 E N 4.131 124.347 120.200 0.027 0.000 2.086 200 E HA -0.301 4.108 4.350 0.099 0.000 0.200 200 E C 1.820 178.431 176.600 0.018 0.000 1.012 200 E CA 1.479 57.893 56.400 0.023 0.000 0.812 200 E CB 0.144 29.851 29.700 0.012 0.000 0.743 200 E HN 0.396 nan 8.360 nan 0.000 0.453 201 R N 0.131 120.637 120.500 0.010 0.000 2.081 201 R HA -0.172 4.227 4.340 0.099 0.000 0.235 201 R C 2.549 178.859 176.300 0.016 0.000 1.131 201 R CA 1.770 57.874 56.100 0.007 0.000 0.960 201 R CB -0.162 30.138 30.300 -0.001 0.000 0.856 201 R HN -0.023 nan 8.270 nan 0.000 0.436 202 R N 0.668 121.180 120.500 0.019 0.000 2.081 202 R HA -0.028 4.372 4.340 0.099 0.000 0.235 202 R C 2.035 178.386 176.300 0.086 0.000 1.131 202 R CA 1.692 57.813 56.100 0.036 0.000 0.960 202 R CB -0.473 29.822 30.300 -0.007 0.000 0.856 202 R HN 0.332 nan 8.270 nan 0.000 0.436 203 I N 0.477 121.101 120.570 0.091 0.000 2.179 203 I HA -0.299 3.931 4.170 0.099 0.000 0.242 203 I C 2.129 178.279 176.117 0.054 0.000 1.088 203 I CA 1.575 62.934 61.300 0.097 0.000 1.357 203 I CB -0.263 37.790 38.000 0.088 0.000 1.051 203 I HN 0.180 nan 8.210 nan 0.000 0.409 204 K N 0.690 121.109 120.400 0.031 0.000 2.032 204 K HA -0.220 4.159 4.320 0.099 0.000 0.209 204 K C 2.023 178.632 176.600 0.015 0.000 1.048 204 K CA 1.681 57.974 56.287 0.010 0.000 0.927 204 K CB -0.201 32.298 32.500 -0.003 0.000 0.712 204 K HN 0.373 nan 8.250 nan 0.000 0.441 205 E N 0.634 120.850 120.200 0.025 0.000 2.085 205 E HA -0.189 4.220 4.350 0.099 0.000 0.194 205 E C 2.060 178.685 176.600 0.043 0.000 0.994 205 E CA 1.199 57.614 56.400 0.026 0.000 0.801 205 E CB -0.154 29.565 29.700 0.031 0.000 0.743 205 E HN 0.296 nan 8.360 nan 0.000 0.453 206 I N 0.548 121.167 120.570 0.082 0.000 2.315 206 I HA -0.223 4.007 4.170 0.099 0.000 0.248 206 I C 2.317 178.497 176.117 0.105 0.000 1.117 206 I CA 0.608 61.989 61.300 0.136 0.000 1.404 206 I CB -0.103 37.975 38.000 0.131 0.000 1.071 206 I HN -0.019 nan 8.210 nan 0.000 0.419 207 V N 0.935 120.876 119.914 0.046 0.000 2.307 207 V HA -0.267 3.912 4.120 0.099 0.000 0.245 207 V C 2.428 178.535 176.094 0.021 0.000 1.045 207 V CA 1.816 64.132 62.300 0.027 0.000 1.024 207 V CB -0.620 31.205 31.823 0.004 0.000 0.651 207 V HN 0.372 nan 8.190 nan 0.000 0.449 208 K N 0.083 120.484 120.400 0.001 0.000 2.057 208 K HA -0.223 4.157 4.320 0.099 0.000 0.207 208 K C 2.275 178.861 176.600 -0.023 0.000 1.049 208 K CA 1.623 57.900 56.287 -0.018 0.000 0.931 208 K CB -0.206 32.279 32.500 -0.026 0.000 0.714 208 K HN 0.350 nan 8.250 nan 0.000 0.440 209 K N 0.092 120.454 120.400 -0.062 0.000 2.097 209 K HA -0.143 4.236 4.320 0.099 0.000 0.205 209 K C 1.458 177.874 176.600 -0.307 0.000 1.050 209 K CA 1.306 57.470 56.287 -0.205 0.000 0.938 209 K CB 0.171 32.488 32.500 -0.305 0.000 0.718 209 K HN 0.291 nan 8.250 nan 0.000 0.442 210 H N -1.925 117.163 119.070 0.030 0.000 3.058 210 H HA 0.243 4.850 4.556 0.086 0.000 0.258 210 H C 0.429 175.781 175.328 0.041 0.000 1.015 210 H CA 0.238 56.304 56.048 0.029 0.000 1.210 210 H CB 1.348 31.107 29.762 -0.005 0.000 1.481 210 H HN 0.058 nan 8.280 nan 0.000 0.492 211 S N 0.547 116.328 115.700 0.135 0.000 2.937 211 S HA 0.004 4.533 4.470 0.099 0.000 0.252 211 S C 1.621 176.268 174.600 0.079 0.000 1.022 211 S CA -0.184 58.079 58.200 0.105 0.000 1.079 211 S CB 1.324 64.562 63.200 0.063 0.000 1.035 211 S HN 0.154 nan 8.310 nan 0.000 0.594 212 Q N 1.340 121.182 119.800 0.071 0.000 2.135 212 Q HA 0.003 4.403 4.340 0.099 0.000 0.204 212 Q C 0.585 176.471 176.000 -0.189 0.000 0.981 212 Q CA 1.892 57.654 55.803 -0.070 0.000 0.856 212 Q CB -0.384 28.287 28.738 -0.112 0.000 0.902 212 Q HN 0.567 nan 8.270 nan 0.000 0.425 213 F N -0.021 119.928 119.950 -0.002 0.000 2.731 213 F HA 0.212 4.801 4.527 0.102 0.000 0.304 213 F C 0.210 176.007 175.800 -0.006 0.000 1.133 213 F CA -0.407 57.588 58.000 -0.008 0.000 1.380 213 F CB 0.222 39.217 39.000 -0.009 0.000 1.079 213 F HN 0.009 nan 8.300 nan 0.000 0.550 214 I N 0.876 121.512 120.570 0.110 0.000 2.598 214 I HA -0.030 4.199 4.170 0.099 0.000 0.284 214 I C 1.643 177.776 176.117 0.027 0.000 1.140 214 I CA 0.374 61.731 61.300 0.095 0.000 1.420 214 I CB 0.418 38.485 38.000 0.111 0.000 1.387 214 I HN 0.176 nan 8.210 nan 0.000 0.553 215 G N 6.781 115.552 108.800 -0.048 0.000 3.234 215 G HA2 -0.011 4.008 3.960 0.099 0.000 0.221 215 G HA3 -0.011 4.008 3.960 0.099 0.000 0.221 215 G C -0.114 174.476 174.900 -0.516 0.000 1.229 215 G CA 0.171 45.112 45.100 -0.265 0.000 0.909 215 G HN 0.514 nan 8.290 nan 0.000 0.510 216 Y N -0.671 119.644 120.300 0.024 0.000 2.524 216 Y HA 0.415 5.022 4.550 0.096 0.000 0.347 216 Y C -2.189 173.732 175.900 0.035 0.000 1.005 216 Y CA -2.850 55.271 58.100 0.035 0.000 1.025 216 Y CB 2.082 40.569 38.460 0.045 0.000 1.275 216 Y HN -0.120 nan 8.280 nan 0.000 0.460 217 P HA 0.204 nan 4.420 nan 0.000 0.267 217 P C -0.698 176.669 177.300 0.111 0.000 1.205 217 P CA 0.383 63.552 63.100 0.115 0.000 0.765 217 P CB 0.646 32.413 31.700 0.111 0.000 0.828 218 I N 2.728 123.326 120.570 0.046 0.000 2.355 218 I HA 0.248 4.477 4.170 0.099 0.000 0.288 218 I C 0.245 176.342 176.117 -0.032 0.000 0.999 218 I CA -0.122 61.193 61.300 0.025 0.000 1.163 218 I CB 1.397 39.409 38.000 0.021 0.000 1.316 218 I HN 0.160 nan 8.210 nan 0.000 0.454 219 T N 6.910 121.430 114.554 -0.056 0.000 2.807 219 T HA 0.456 4.866 4.350 0.099 0.000 0.279 219 T C -0.632 173.971 174.700 -0.162 0.000 0.993 219 T CA -0.438 61.553 62.100 -0.181 0.000 0.970 219 T CB 1.775 70.450 68.868 -0.320 0.000 0.950 219 T HN 0.224 nan 8.240 nan 0.000 0.441 220 L N 4.184 125.275 121.223 -0.221 0.000 2.265 220 L HA 0.607 5.007 4.340 0.099 0.000 0.289 220 L C -1.458 175.278 176.870 -0.224 0.000 1.033 220 L CA -0.534 54.239 54.840 -0.111 0.000 0.814 220 L CB -0.249 41.773 42.059 -0.062 0.000 1.203 220 L HN 0.496 nan 8.230 nan 0.000 0.423 221 F N 5.415 125.351 119.950 -0.023 0.000 2.411 221 F HA 0.594 5.180 4.527 0.098 0.000 0.350 221 F C 0.299 176.094 175.800 -0.008 0.000 1.114 221 F CA -0.330 57.658 58.000 -0.020 0.000 1.135 221 F CB 1.574 40.559 39.000 -0.026 0.000 1.120 221 F HN 0.402 nan 8.300 nan 0.000 0.495 222 V N 0.179 120.167 119.914 0.122 0.000 2.876 222 V HA 0.596 4.775 4.120 0.099 0.000 0.312 222 V C -0.386 175.753 176.094 0.075 0.000 1.085 222 V CA -1.175 61.173 62.300 0.080 0.000 0.945 222 V CB 1.609 33.451 31.823 0.033 0.000 1.017 222 V HN 0.732 nan 8.190 nan 0.000 0.428 223 E N 0.000 120.236 120.200 0.059 0.000 2.725 223 E HA 0.000 4.410 4.350 0.099 0.000 0.291 223 E CA 0.000 56.428 56.400 0.047 0.000 0.976 223 E CB 0.000 29.723 29.700 0.038 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440