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 2ga0_1_G DATA FIRST_RESID 38 DATA SEQUENCE VIDLATITKN ITDAVAFAKS VKDVHTLVKS IDELAKAIGK KIGANGLETD DATA SEQUENCE ADKNAKLISG AYSVISAVDT KLASLEKKVG ISDDLKGKIT TVKNASTSFL DATA SEQUENCE TKAKSKTADL GKDDVKDADA KTAIDIADTG AKDKGAEELI KLNTAIDALL DATA SEQUENCE TSAEAAVTAA INAL 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.093 176.094 -0.002 0.000 1.182 38 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 38 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 39 I N 1.812 122.381 120.570 -0.002 0.000 2.499 39 I HA 0.592 4.762 4.170 -0.000 0.000 0.296 39 I C 0.470 176.587 176.117 -0.002 0.000 0.992 39 I CA 0.291 61.590 61.300 -0.002 0.000 1.297 39 I CB 1.454 39.453 38.000 -0.002 0.000 1.410 39 I HN 0.551 nan 8.210 nan 0.000 0.507 40 D N 6.245 126.644 120.400 -0.002 0.000 2.564 40 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 40 D C 1.293 177.592 176.300 -0.001 0.000 1.149 40 D CA -0.311 53.688 54.000 -0.002 0.000 0.994 40 D CB 0.286 41.085 40.800 -0.002 0.000 1.029 40 D HN 0.309 nan 8.370 nan 0.000 0.517 41 L N 3.259 124.481 121.223 -0.001 0.000 2.095 41 L HA -0.337 4.003 4.340 -0.000 0.000 0.229 41 L C 2.211 179.081 176.870 0.000 0.000 1.097 41 L CA 2.521 57.361 54.840 -0.000 0.000 0.813 41 L CB -1.043 41.016 42.059 -0.000 0.000 0.907 41 L HN 0.450 nan 8.230 nan 0.000 0.445 42 A N -2.571 120.249 122.820 -0.000 0.000 1.873 42 A HA -0.191 4.128 4.320 -0.000 0.000 0.215 42 A C 2.221 179.805 177.584 -0.000 0.000 1.186 42 A CA 2.243 54.280 52.037 -0.000 0.000 0.616 42 A CB -0.981 18.019 19.000 -0.000 0.000 0.823 42 A HN 0.517 nan 8.150 nan 0.000 0.442 43 T N 0.145 114.698 114.554 -0.001 0.000 2.821 43 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 43 T C 1.705 176.404 174.700 -0.002 0.000 1.046 43 T CA 1.475 63.574 62.100 -0.002 0.000 1.139 43 T CB -0.312 68.554 68.868 -0.004 0.000 0.871 43 T HN 0.258 nan 8.240 nan 0.000 0.454 44 I N 1.212 121.781 120.570 -0.001 0.000 2.226 44 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 44 I C 2.761 178.879 176.117 0.002 0.000 1.100 44 I CA 1.257 62.557 61.300 -0.000 0.000 1.374 44 I CB -1.039 36.961 38.000 -0.000 0.000 1.057 44 I HN 0.218 nan 8.210 nan 0.000 0.413 45 T N -0.275 114.280 114.554 0.002 0.000 2.708 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 45 T C 2.178 176.880 174.700 0.005 0.000 1.037 45 T CA 1.325 63.427 62.100 0.003 0.000 1.146 45 T CB -0.044 68.826 68.868 0.003 0.000 0.865 45 T HN 0.075 nan 8.240 nan 0.000 0.435 46 K N 1.055 121.457 120.400 0.003 0.000 2.044 46 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 46 K C 2.172 178.775 176.600 0.005 0.000 1.049 46 K CA 1.884 58.173 56.287 0.004 0.000 0.927 46 K CB -0.742 31.759 32.500 0.001 0.000 0.713 46 K HN 0.561 nan 8.250 nan 0.000 0.443 47 N N 0.302 119.004 118.700 0.002 0.000 2.149 47 N HA -0.142 4.597 4.740 -0.000 0.000 0.188 47 N C 2.045 177.561 175.510 0.010 0.000 1.019 47 N CA 0.937 53.989 53.050 0.002 0.000 0.857 47 N CB -0.115 38.371 38.487 -0.002 0.000 0.997 47 N HN 0.102 nan 8.380 nan 0.000 0.426 48 I N 0.834 121.410 120.570 0.011 0.000 2.163 48 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 48 I C 2.122 178.252 176.117 0.021 0.000 1.081 48 I CA 1.161 62.470 61.300 0.015 0.000 1.353 48 I CB -0.349 37.657 38.000 0.010 0.000 1.054 48 I HN 0.179 nan 8.210 nan 0.000 0.407 49 T N -0.002 114.563 114.554 0.018 0.000 2.652 49 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 49 T C 1.545 176.265 174.700 0.034 0.000 1.039 49 T CA 1.777 63.890 62.100 0.022 0.000 1.153 49 T CB -0.437 68.441 68.868 0.017 0.000 0.863 49 T HN 0.293 nan 8.240 nan 0.000 0.428 50 D N 1.376 121.795 120.400 0.032 0.000 2.104 50 D HA -0.031 4.609 4.640 -0.000 0.000 0.194 50 D C 2.411 178.758 176.300 0.078 0.000 0.994 50 D CA 1.402 55.429 54.000 0.044 0.000 0.830 50 D CB -0.612 40.200 40.800 0.019 0.000 0.959 50 D HN 0.426 nan 8.370 nan 0.000 0.452 51 A N 0.517 123.376 122.820 0.065 0.000 1.902 51 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 51 A C 2.550 180.202 177.584 0.114 0.000 1.181 51 A CA 1.176 53.270 52.037 0.096 0.000 0.623 51 A CB -0.735 18.300 19.000 0.058 0.000 0.818 51 A HN 0.145 nan 8.150 nan 0.000 0.443 52 V N -0.143 119.813 119.914 0.069 0.000 2.295 52 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 52 V C 3.083 179.207 176.094 0.050 0.000 1.049 52 V CA 2.006 64.335 62.300 0.048 0.000 1.024 52 V CB -1.212 30.628 31.823 0.027 0.000 0.648 52 V HN 0.620 nan 8.190 nan 0.000 0.447 53 A N -0.588 122.271 122.820 0.065 0.000 1.908 53 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 53 A C 2.122 179.755 177.584 0.082 0.000 1.181 53 A CA 2.159 54.232 52.037 0.061 0.000 0.627 53 A CB -0.752 18.288 19.000 0.066 0.000 0.818 53 A HN 0.529 nan 8.150 nan 0.000 0.445 54 F N 0.990 120.937 119.950 -0.005 0.000 2.134 54 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 54 F C 2.515 178.312 175.800 -0.005 0.000 1.097 54 F CA 1.088 59.085 58.000 -0.005 0.000 1.264 54 F CB -0.535 38.462 39.000 -0.005 0.000 1.001 54 F HN 0.244 nan 8.300 nan 0.000 0.479 55 A N 0.525 123.318 122.820 -0.044 0.000 1.933 55 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 55 A C 2.279 179.766 177.584 -0.161 0.000 1.175 55 A CA 1.763 53.720 52.037 -0.133 0.000 0.628 55 A CB -0.666 18.323 19.000 -0.018 0.000 0.814 55 A HN 0.450 nan 8.150 nan 0.000 0.444 56 K N -0.091 120.250 120.400 -0.099 0.000 2.020 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 56 K C 2.352 178.880 176.600 -0.121 0.000 1.050 56 K CA 1.698 57.936 56.287 -0.082 0.000 0.929 56 K CB -0.405 32.071 32.500 -0.041 0.000 0.714 56 K HN 0.419 nan 8.250 nan 0.000 0.443 57 S N 0.889 116.489 115.700 -0.167 0.000 2.370 57 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 57 S C 2.201 176.658 174.600 -0.238 0.000 1.033 57 S CA 1.245 59.334 58.200 -0.185 0.000 1.011 57 S CB -0.219 62.864 63.200 -0.193 0.000 0.852 57 S HN 0.069 nan 8.310 nan 0.000 0.457 58 V N 1.764 121.450 119.914 -0.380 0.000 2.307 58 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 58 V C 2.388 178.395 176.094 -0.145 0.000 1.045 58 V CA 1.856 63.965 62.300 -0.318 0.000 1.024 58 V CB -0.587 30.979 31.823 -0.428 0.000 0.651 58 V HN 0.325 nan 8.190 nan 0.000 0.449 59 K N 0.908 121.231 120.400 -0.127 0.000 2.113 59 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 59 K C 1.796 178.386 176.600 -0.015 0.000 1.047 59 K CA 2.190 58.447 56.287 -0.050 0.000 0.928 59 K CB -0.692 31.776 32.500 -0.055 0.000 0.716 59 K HN 0.546 nan 8.250 nan 0.000 0.446 60 D N -0.700 119.670 120.400 -0.051 0.000 2.097 60 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 60 D C 1.739 178.012 176.300 -0.045 0.000 0.989 60 D CA 1.335 55.309 54.000 -0.044 0.000 0.827 60 D CB -0.074 40.694 40.800 -0.054 0.000 0.966 60 D HN 0.049 nan 8.370 nan 0.000 0.456 61 V N 0.473 120.354 119.914 -0.055 0.000 2.287 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 61 V C 2.499 178.572 176.094 -0.035 0.000 1.053 61 V CA 2.074 64.342 62.300 -0.054 0.000 1.027 61 V CB -0.786 31.001 31.823 -0.060 0.000 0.646 61 V HN 0.482 nan 8.190 nan 0.000 0.447 62 H N -0.031 118.987 119.070 -0.086 0.000 2.353 62 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 62 H C 2.366 177.654 175.328 -0.067 0.000 1.090 62 H CA 2.102 58.106 56.048 -0.073 0.000 1.327 62 H CB 0.010 29.733 29.762 -0.065 0.000 1.383 62 H HN 0.404 nan 8.280 nan 0.000 0.508 63 T N 1.601 116.125 114.554 -0.049 0.000 2.708 63 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 63 T C 2.427 177.044 174.700 -0.139 0.000 1.037 63 T CA 1.162 63.207 62.100 -0.091 0.000 1.146 63 T CB -0.307 68.546 68.868 -0.026 0.000 0.865 63 T HN 0.235 nan 8.240 nan 0.000 0.435 64 L N 0.670 121.824 121.223 -0.116 0.000 2.043 64 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 64 L C 2.613 179.382 176.870 -0.169 0.000 1.075 64 L CA 1.043 55.810 54.840 -0.121 0.000 0.752 64 L CB -0.668 41.329 42.059 -0.103 0.000 0.891 64 L HN 0.175 nan 8.230 nan 0.000 0.432 65 V N -0.767 119.018 119.914 -0.214 0.000 2.323 65 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 65 V C 2.517 178.454 176.094 -0.262 0.000 1.041 65 V CA 1.396 63.548 62.300 -0.246 0.000 1.025 65 V CB -0.424 31.259 31.823 -0.232 0.000 0.656 65 V HN 0.293 nan 8.190 nan 0.000 0.451 66 K N 1.233 121.424 120.400 -0.349 0.000 2.113 66 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 66 K C 2.420 178.925 176.600 -0.160 0.000 1.047 66 K CA 1.816 57.941 56.287 -0.270 0.000 0.928 66 K CB -0.990 31.339 32.500 -0.284 0.000 0.716 66 K HN 0.689 nan 8.250 nan 0.000 0.446 67 S N 0.435 116.049 115.700 -0.144 0.000 2.442 67 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 67 S C 1.780 176.328 174.600 -0.087 0.000 1.007 67 S CA 0.818 58.961 58.200 -0.096 0.000 0.965 67 S CB -0.403 62.747 63.200 -0.082 0.000 0.773 67 S HN 0.142 nan 8.310 nan 0.000 0.504 68 I N 2.687 123.189 120.570 -0.113 0.000 2.454 68 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 68 I C 1.678 177.758 176.117 -0.061 0.000 1.156 68 I CA 1.055 62.298 61.300 -0.094 0.000 1.433 68 I CB -1.574 36.339 38.000 -0.145 0.000 1.082 68 I HN 0.231 nan 8.210 nan 0.000 0.432 69 D N 1.254 121.614 120.400 -0.067 0.000 2.149 69 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 69 D C 2.087 178.370 176.300 -0.029 0.000 0.990 69 D CA 1.041 55.016 54.000 -0.042 0.000 0.839 69 D CB -0.080 40.693 40.800 -0.045 0.000 0.948 69 D HN 0.309 nan 8.370 nan 0.000 0.460 70 E N 0.441 120.620 120.200 -0.034 0.000 2.072 70 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 70 E C 2.511 179.101 176.600 -0.015 0.000 0.985 70 E CA 0.291 56.677 56.400 -0.023 0.000 0.801 70 E CB -0.475 29.209 29.700 -0.026 0.000 0.750 70 E HN 0.364 nan 8.360 nan 0.000 0.452 71 L N 0.534 121.747 121.223 -0.017 0.000 2.131 71 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 71 L C 2.469 179.342 176.870 0.005 0.000 1.092 71 L CA 1.113 55.951 54.840 -0.004 0.000 0.759 71 L CB -0.607 41.451 42.059 -0.001 0.000 0.903 71 L HN 0.046 nan 8.230 nan 0.000 0.435 72 A N 0.287 123.108 122.820 0.003 0.000 1.930 72 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 72 A C 2.284 179.873 177.584 0.007 0.000 1.175 72 A CA 1.475 53.518 52.037 0.010 0.000 0.627 72 A CB -0.333 18.673 19.000 0.010 0.000 0.815 72 A HN 0.303 nan 8.150 nan 0.000 0.443 73 K N -0.278 120.123 120.400 0.002 0.000 2.360 73 K HA -0.017 4.303 4.320 -0.000 0.000 0.201 73 K C 1.744 178.346 176.600 0.003 0.000 1.046 73 K CA 0.890 57.178 56.287 0.001 0.000 0.945 73 K CB -0.195 32.303 32.500 -0.002 0.000 0.750 73 K HN 0.471 nan 8.250 nan 0.000 0.464 74 A N 0.754 123.577 122.820 0.005 0.000 2.195 74 A HA 0.123 4.443 4.320 -0.000 0.000 0.210 74 A C 0.695 178.284 177.584 0.009 0.000 1.165 74 A CA -0.183 51.858 52.037 0.006 0.000 0.806 74 A CB -0.133 18.871 19.000 0.006 0.000 0.847 74 A HN 0.113 nan 8.150 nan 0.000 0.482 75 I N 0.622 121.199 120.570 0.011 0.000 2.752 75 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 75 I C 1.577 177.700 176.117 0.010 0.000 1.197 75 I CA 1.267 62.575 61.300 0.013 0.000 1.432 75 I CB 0.130 38.140 38.000 0.016 0.000 1.359 75 I HN 0.447 nan 8.210 nan 0.000 0.571 76 G N 4.694 113.500 108.800 0.009 0.000 2.203 76 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 76 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 76 G C 0.091 174.994 174.900 0.005 0.000 1.012 76 G CA -0.030 45.074 45.100 0.007 0.000 0.749 76 G HN 0.563 nan 8.290 nan 0.000 0.512 77 K N 0.067 120.470 120.400 0.005 0.000 2.259 77 K HA 0.519 4.838 4.320 -0.000 0.000 0.252 77 K C 0.283 176.885 176.600 0.004 0.000 0.936 77 K CA -0.765 55.525 56.287 0.004 0.000 0.810 77 K CB 2.201 34.704 32.500 0.004 0.000 1.143 77 K HN 0.556 nan 8.250 nan 0.000 0.427 78 K N 0.847 121.249 120.400 0.003 0.000 2.221 78 K HA 0.521 4.841 4.320 -0.000 0.000 0.243 78 K C -0.346 176.255 176.600 0.002 0.000 0.968 78 K CA -0.713 55.575 56.287 0.003 0.000 0.846 78 K CB 0.915 33.417 32.500 0.002 0.000 1.141 78 K HN 0.381 nan 8.250 nan 0.000 0.434 79 I N 2.147 122.718 120.570 0.002 0.000 2.396 79 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 79 I C 0.571 176.689 176.117 0.001 0.000 1.056 79 I CA -0.092 61.209 61.300 0.001 0.000 1.365 79 I CB 1.001 39.002 38.000 0.001 0.000 1.407 79 I HN 0.844 nan 8.210 nan 0.000 0.509 80 G N 3.308 112.108 108.800 0.001 0.000 2.735 80 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 80 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 80 G C 0.761 175.661 174.900 0.001 0.000 1.279 80 G CA -0.208 44.892 45.100 0.001 0.000 1.019 80 G HN 0.679 nan 8.290 nan 0.000 0.497 81 A N -0.515 122.305 122.820 0.000 0.000 2.042 81 A HA -0.112 4.208 4.320 -0.000 0.000 0.222 81 A C 1.762 179.346 177.584 0.000 0.000 1.167 81 A CA 1.925 53.962 52.037 0.000 0.000 0.649 81 A CB -0.190 18.810 19.000 0.000 0.000 0.809 81 A HN 0.517 nan 8.150 nan 0.000 0.457 82 N N -1.416 117.284 118.700 0.000 0.000 2.194 82 N HA 0.322 5.062 4.740 -0.000 0.000 0.231 82 N C 0.445 175.955 175.510 0.000 0.000 1.247 82 N CA 1.038 54.088 53.050 0.000 0.000 0.884 82 N CB 0.948 39.435 38.487 0.000 0.000 1.146 82 N HN 0.622 nan 8.380 nan 0.000 0.516 83 G N 0.587 109.387 108.800 0.000 0.000 2.362 83 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.517 83 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.517 83 G C -0.953 173.947 174.900 0.000 0.000 1.256 83 G CA -0.871 44.229 45.100 0.000 0.000 1.027 83 G HN 0.100 nan 8.290 nan 0.000 0.491 84 L N 1.418 122.641 121.223 0.001 0.000 2.499 84 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 84 L C 1.089 177.960 176.870 0.001 0.000 1.195 84 L CA 0.489 55.329 54.840 0.001 0.000 0.882 84 L CB 0.279 42.338 42.059 0.001 0.000 1.133 84 L HN 0.846 nan 8.230 nan 0.000 0.483 85 E N 1.069 121.270 120.200 0.002 0.000 2.410 85 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 85 E C -1.098 175.503 176.600 0.002 0.000 0.937 85 E CA -1.036 55.365 56.400 0.002 0.000 0.793 85 E CB 1.166 30.867 29.700 0.001 0.000 1.314 85 E HN 0.303 nan 8.360 nan 0.000 0.447 86 T N 1.174 115.729 114.554 0.002 0.000 2.853 86 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 86 T C -0.815 173.886 174.700 0.002 0.000 0.978 86 T CA 0.565 62.666 62.100 0.002 0.000 1.152 86 T CB -0.027 68.843 68.868 0.002 0.000 0.914 86 T HN 0.493 nan 8.240 nan 0.000 0.539 87 D N 2.029 122.430 120.400 0.003 0.000 2.584 87 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 87 D C 0.002 176.303 176.300 0.003 0.000 1.302 87 D CA -0.427 53.575 54.000 0.002 0.000 0.884 87 D CB 0.144 40.945 40.800 0.002 0.000 1.456 87 D HN 0.667 nan 8.370 nan 0.000 0.528 88 A N 2.781 125.603 122.820 0.003 0.000 2.583 88 A HA 0.395 4.715 4.320 -0.000 0.000 0.231 88 A C 0.599 178.185 177.584 0.003 0.000 1.065 88 A CA 0.776 52.815 52.037 0.003 0.000 0.760 88 A CB 0.134 19.135 19.000 0.003 0.000 1.001 88 A HN 0.700 nan 8.150 nan 0.000 0.509 89 D N -0.477 119.926 120.400 0.004 0.000 3.672 89 D HA -0.158 4.482 4.640 -0.000 0.000 0.258 89 D C -0.194 176.108 176.300 0.003 0.000 1.876 89 D CA 1.468 55.470 54.000 0.003 0.000 1.168 89 D CB -0.483 40.318 40.800 0.002 0.000 0.839 89 D HN 0.920 nan 8.370 nan 0.000 1.037 90 K N -0.278 120.123 120.400 0.002 0.000 3.148 90 K HA -0.219 4.100 4.320 -0.000 0.000 0.267 90 K C 0.059 176.661 176.600 0.003 0.000 0.996 90 K CA 0.617 56.905 56.287 0.001 0.000 0.737 90 K CB -1.747 30.754 32.500 0.001 0.000 1.308 90 K HN 0.382 nan 8.250 nan 0.000 0.470 91 N N -0.330 118.373 118.700 0.005 0.000 2.299 91 N HA 0.068 4.808 4.740 -0.000 0.000 0.187 91 N C 1.676 177.193 175.510 0.011 0.000 1.099 91 N CA 0.755 53.811 53.050 0.010 0.000 0.867 91 N CB 0.339 38.834 38.487 0.013 0.000 0.974 91 N HN 0.441 nan 8.380 nan 0.000 0.477 92 A N 1.729 124.551 122.820 0.004 0.000 1.884 92 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 92 A C 2.190 179.777 177.584 0.006 0.000 1.197 92 A CA 1.696 53.732 52.037 -0.001 0.000 0.637 92 A CB -0.277 18.716 19.000 -0.012 0.000 0.827 92 A HN 0.037 nan 8.150 nan 0.000 0.450 93 K N -0.963 119.441 120.400 0.007 0.000 2.148 93 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 93 K C 1.734 178.350 176.600 0.026 0.000 1.050 93 K CA 0.848 57.142 56.287 0.013 0.000 0.942 93 K CB -0.560 31.945 32.500 0.009 0.000 0.724 93 K HN 0.403 nan 8.250 nan 0.000 0.446 94 L N 0.763 122.001 121.223 0.026 0.000 2.046 94 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 94 L C 1.708 178.612 176.870 0.057 0.000 1.077 94 L CA 1.656 56.517 54.840 0.035 0.000 0.747 94 L CB -0.322 41.754 42.059 0.028 0.000 0.896 94 L HN 0.158 nan 8.230 nan 0.000 0.432 95 I N -1.496 119.111 120.570 0.061 0.000 2.394 95 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 95 I C 2.277 178.470 176.117 0.127 0.000 1.136 95 I CA 0.958 62.317 61.300 0.098 0.000 1.425 95 I CB -0.404 37.641 38.000 0.074 0.000 1.079 95 I HN 0.171 nan 8.210 nan 0.000 0.425 96 S N 0.966 116.712 115.700 0.077 0.000 2.382 96 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 96 S C 2.152 176.839 174.600 0.144 0.000 1.027 96 S CA 1.356 59.608 58.200 0.086 0.000 0.991 96 S CB -0.634 62.583 63.200 0.027 0.000 0.823 96 S HN 0.643 nan 8.310 nan 0.000 0.469 97 G N 1.601 110.461 108.800 0.100 0.000 2.433 97 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 97 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 97 G C 1.616 176.575 174.900 0.098 0.000 1.186 97 G CA 0.935 46.085 45.100 0.084 0.000 0.779 97 G HN 0.570 nan 8.290 nan 0.000 0.543 98 A N 0.159 123.044 122.820 0.108 0.000 1.873 98 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 98 A C 2.245 179.921 177.584 0.153 0.000 1.193 98 A CA 1.997 54.092 52.037 0.097 0.000 0.629 98 A CB -0.964 18.120 19.000 0.141 0.000 0.826 98 A HN 0.513 nan 8.150 nan 0.000 0.447 99 Y N 0.647 121.041 120.300 0.156 0.000 2.151 99 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 99 Y C 2.993 178.954 175.900 0.101 0.000 1.166 99 Y CA 2.033 60.254 58.100 0.201 0.000 1.163 99 Y CB -0.340 38.210 38.460 0.149 0.000 0.974 99 Y HN 0.350 nan 8.280 nan 0.000 0.511 100 S N -1.173 114.662 115.700 0.225 0.000 2.368 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 100 S C 2.030 176.627 174.600 -0.005 0.000 1.029 100 S CA 1.457 59.728 58.200 0.117 0.000 0.988 100 S CB -0.775 62.493 63.200 0.112 0.000 0.838 100 S HN 0.294 nan 8.310 nan 0.000 0.462 101 V N 2.229 122.131 119.914 -0.020 0.000 2.358 101 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 101 V C 2.319 178.337 176.094 -0.126 0.000 1.047 101 V CA 1.314 63.574 62.300 -0.067 0.000 1.035 101 V CB -0.540 31.243 31.823 -0.067 0.000 0.658 101 V HN 0.481 nan 8.190 nan 0.000 0.452 102 I N -0.111 120.348 120.570 -0.185 0.000 2.614 102 I HA -0.117 4.053 4.170 -0.000 0.000 0.258 102 I C 2.531 178.520 176.117 -0.214 0.000 1.189 102 I CA 1.128 62.277 61.300 -0.251 0.000 1.462 102 I CB -1.398 36.351 38.000 -0.419 0.000 1.092 102 I HN 0.231 nan 8.210 nan 0.000 0.442 103 S N 0.849 116.404 115.700 -0.242 0.000 2.368 103 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 103 S C 2.230 176.769 174.600 -0.101 0.000 1.030 103 S CA 1.411 59.496 58.200 -0.191 0.000 0.999 103 S CB -0.088 63.021 63.200 -0.152 0.000 0.844 103 S HN 0.555 nan 8.310 nan 0.000 0.459 104 A N 0.860 123.629 122.820 -0.086 0.000 1.873 104 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 104 A C 2.295 179.839 177.584 -0.065 0.000 1.186 104 A CA 1.389 53.390 52.037 -0.059 0.000 0.616 104 A CB -0.973 17.997 19.000 -0.050 0.000 0.823 104 A HN 0.325 nan 8.150 nan 0.000 0.442 105 V N 0.691 120.553 119.914 -0.087 0.000 2.231 105 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 105 V C 2.373 178.427 176.094 -0.066 0.000 1.058 105 V CA 2.769 65.018 62.300 -0.086 0.000 1.022 105 V CB -0.921 30.832 31.823 -0.118 0.000 0.640 105 V HN 0.756 nan 8.190 nan 0.000 0.445 106 D N -0.695 119.662 120.400 -0.072 0.000 2.123 106 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 106 D C 2.138 178.420 176.300 -0.031 0.000 0.992 106 D CA 1.870 55.841 54.000 -0.048 0.000 0.833 106 D CB -0.103 40.664 40.800 -0.054 0.000 0.954 106 D HN 0.476 nan 8.370 nan 0.000 0.455 107 T N -0.302 114.232 114.554 -0.033 0.000 2.746 107 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 107 T C 1.851 176.542 174.700 -0.015 0.000 1.039 107 T CA 1.074 63.162 62.100 -0.019 0.000 1.142 107 T CB -0.158 68.700 68.868 -0.018 0.000 0.866 107 T HN 0.166 nan 8.240 nan 0.000 0.444 108 K N 0.657 121.042 120.400 -0.024 0.000 2.057 108 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 108 K C 2.196 178.788 176.600 -0.013 0.000 1.049 108 K CA 1.021 57.295 56.287 -0.022 0.000 0.931 108 K CB -0.330 32.148 32.500 -0.037 0.000 0.714 108 K HN 0.262 nan 8.250 nan 0.000 0.440 109 L N 0.333 121.547 121.223 -0.015 0.000 2.093 109 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 109 L C 2.501 179.380 176.870 0.016 0.000 1.085 109 L CA 1.034 55.875 54.840 0.001 0.000 0.755 109 L CB -0.529 41.529 42.059 -0.003 0.000 0.904 109 L HN 0.172 nan 8.230 nan 0.000 0.435 110 A N -0.453 122.372 122.820 0.008 0.000 1.940 110 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 110 A C 2.574 180.170 177.584 0.019 0.000 1.176 110 A CA 2.203 54.248 52.037 0.014 0.000 0.631 110 A CB -0.659 18.346 19.000 0.008 0.000 0.814 110 A HN 0.454 nan 8.150 nan 0.000 0.446 111 S N -0.771 114.940 115.700 0.018 0.000 2.377 111 S HA -0.005 4.465 4.470 -0.000 0.000 0.223 111 S C 1.980 176.605 174.600 0.042 0.000 1.030 111 S CA 0.971 59.185 58.200 0.024 0.000 0.970 111 S CB -0.492 62.718 63.200 0.016 0.000 0.830 111 S HN 0.465 nan 8.310 nan 0.000 0.473 112 L N 1.298 122.551 121.223 0.051 0.000 2.043 112 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 112 L C 2.846 179.782 176.870 0.109 0.000 1.075 112 L CA 1.928 56.828 54.840 0.100 0.000 0.752 112 L CB -0.553 41.563 42.059 0.096 0.000 0.891 112 L HN 0.477 nan 8.230 nan 0.000 0.432 113 E N -0.219 120.025 120.200 0.073 0.000 2.219 113 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 113 E C 1.696 178.321 176.600 0.042 0.000 0.998 113 E CA 1.227 57.661 56.400 0.057 0.000 0.818 113 E CB 0.084 29.807 29.700 0.038 0.000 0.741 113 E HN 0.440 nan 8.360 nan 0.000 0.477 114 K N 0.492 120.916 120.400 0.040 0.000 2.374 114 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 114 K C 0.428 177.045 176.600 0.028 0.000 1.023 114 K CA -0.126 56.178 56.287 0.028 0.000 1.103 114 K CB 0.398 32.912 32.500 0.023 0.000 0.848 114 K HN -0.117 nan 8.250 nan 0.000 0.528 115 K N 1.988 122.415 120.400 0.045 0.000 2.485 115 K HA 0.010 4.330 4.320 -0.000 0.000 0.277 115 K C -0.201 176.402 176.600 0.006 0.000 0.990 115 K CA -0.095 56.217 56.287 0.041 0.000 0.994 115 K CB 0.589 33.140 32.500 0.085 0.000 0.906 115 K HN -0.151 nan 8.250 nan 0.000 0.488 116 V N 1.217 121.131 119.914 0.000 0.000 2.686 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 116 V C 1.266 177.339 176.094 -0.035 0.000 1.057 116 V CA 0.002 62.293 62.300 -0.015 0.000 1.012 116 V CB 0.848 32.666 31.823 -0.008 0.000 1.006 116 V HN 1.082 nan 8.190 nan 0.000 0.477 117 G N 2.272 111.045 108.800 -0.046 0.000 2.179 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 117 G C 0.047 174.885 174.900 -0.104 0.000 0.977 117 G CA 0.124 45.187 45.100 -0.061 0.000 0.641 117 G HN 0.596 nan 8.290 nan 0.000 0.533 118 I N 2.357 122.845 120.570 -0.137 0.000 2.692 118 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 118 I C 1.559 177.581 176.117 -0.158 0.000 1.159 118 I CA -0.238 60.927 61.300 -0.225 0.000 1.423 118 I CB 0.717 38.564 38.000 -0.255 0.000 1.380 118 I HN 0.503 nan 8.210 nan 0.000 0.580 119 S N 4.127 119.724 115.700 -0.171 0.000 2.576 119 S HA 0.127 4.597 4.470 -0.000 0.000 0.276 119 S C 0.828 175.377 174.600 -0.084 0.000 1.339 119 S CA -0.675 57.461 58.200 -0.107 0.000 1.039 119 S CB 1.065 64.209 63.200 -0.094 0.000 0.902 119 S HN 0.534 nan 8.310 nan 0.000 0.516 120 D N 1.358 121.725 120.400 -0.054 0.000 2.133 120 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 120 D C 1.533 177.815 176.300 -0.031 0.000 1.001 120 D CA 1.671 55.650 54.000 -0.036 0.000 0.844 120 D CB -0.483 40.303 40.800 -0.025 0.000 0.944 120 D HN 0.833 nan 8.370 nan 0.000 0.447 121 D N 0.449 120.830 120.400 -0.031 0.000 2.127 121 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 121 D C 2.308 178.599 176.300 -0.015 0.000 1.000 121 D CA 0.978 54.966 54.000 -0.020 0.000 0.839 121 D CB -0.162 40.626 40.800 -0.021 0.000 0.955 121 D HN 0.208 nan 8.370 nan 0.000 0.446 122 L N 0.067 121.265 121.223 -0.042 0.000 2.093 122 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 122 L C 2.800 179.675 176.870 0.010 0.000 1.085 122 L CA 0.784 55.609 54.840 -0.024 0.000 0.755 122 L CB -0.325 41.645 42.059 -0.150 0.000 0.904 122 L HN 0.020 nan 8.230 nan 0.000 0.435 123 K N 0.356 120.741 120.400 -0.025 0.000 2.063 123 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 123 K C 2.047 178.662 176.600 0.024 0.000 1.048 123 K CA 1.488 57.777 56.287 0.005 0.000 0.928 123 K CB -0.391 32.099 32.500 -0.016 0.000 0.713 123 K HN 0.296 nan 8.250 nan 0.000 0.442 124 G N 0.741 109.549 108.800 0.014 0.000 2.440 124 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 124 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 124 G C 1.286 176.205 174.900 0.031 0.000 1.154 124 G CA 0.964 46.075 45.100 0.019 0.000 0.767 124 G HN 0.285 nan 8.290 nan 0.000 0.552 125 K N -0.263 120.161 120.400 0.041 0.000 2.148 125 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 125 K C 2.399 179.039 176.600 0.066 0.000 1.050 125 K CA 0.648 56.966 56.287 0.053 0.000 0.942 125 K CB -0.157 32.381 32.500 0.064 0.000 0.724 125 K HN 0.370 nan 8.250 nan 0.000 0.446 126 I N 0.322 120.943 120.570 0.086 0.000 2.252 126 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 126 I C 2.140 178.289 176.117 0.053 0.000 1.102 126 I CA 1.095 62.447 61.300 0.087 0.000 1.385 126 I CB -0.465 37.610 38.000 0.124 0.000 1.064 126 I HN 0.100 nan 8.210 nan 0.000 0.414 127 T N 0.387 114.967 114.554 0.044 0.000 2.665 127 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 127 T C 1.932 176.649 174.700 0.029 0.000 1.035 127 T CA 2.260 64.379 62.100 0.032 0.000 1.151 127 T CB -0.424 68.460 68.868 0.026 0.000 0.862 127 T HN 0.390 nan 8.240 nan 0.000 0.438 128 T N 1.826 116.397 114.554 0.029 0.000 2.699 128 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 128 T C 2.135 176.850 174.700 0.026 0.000 1.036 128 T CA 1.251 63.367 62.100 0.027 0.000 1.147 128 T CB -0.574 68.310 68.868 0.027 0.000 0.862 128 T HN 0.206 nan 8.240 nan 0.000 0.446 129 V N 1.294 121.224 119.914 0.027 0.000 2.270 129 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 129 V C 2.568 178.670 176.094 0.013 0.000 1.043 129 V CA 1.402 63.713 62.300 0.018 0.000 1.014 129 V CB -0.513 31.320 31.823 0.016 0.000 0.645 129 V HN 0.371 nan 8.190 nan 0.000 0.447 130 K N 0.139 120.549 120.400 0.016 0.000 2.103 130 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 130 K C 2.096 178.707 176.600 0.018 0.000 1.048 130 K CA 1.653 57.948 56.287 0.013 0.000 0.930 130 K CB -0.235 32.274 32.500 0.016 0.000 0.716 130 K HN 0.422 nan 8.250 nan 0.000 0.444 131 N N 0.746 119.460 118.700 0.023 0.000 2.069 131 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 131 N C 1.646 177.177 175.510 0.035 0.000 1.031 131 N CA 1.514 54.580 53.050 0.027 0.000 0.852 131 N CB -0.444 38.058 38.487 0.025 0.000 1.018 131 N HN 0.228 nan 8.380 nan 0.000 0.423 132 A N 0.567 123.407 122.820 0.034 0.000 1.902 132 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 132 A C 2.406 180.028 177.584 0.062 0.000 1.181 132 A CA 2.207 54.271 52.037 0.046 0.000 0.623 132 A CB -0.818 18.201 19.000 0.033 0.000 0.818 132 A HN 0.483 nan 8.150 nan 0.000 0.443 133 S N -1.531 114.188 115.700 0.032 0.000 2.368 133 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 133 S C 1.931 176.574 174.600 0.072 0.000 1.029 133 S CA 1.781 59.998 58.200 0.029 0.000 0.988 133 S CB -1.179 62.003 63.200 -0.030 0.000 0.838 133 S HN 0.433 nan 8.310 nan 0.000 0.462 134 T N 2.032 116.614 114.554 0.047 0.000 2.684 134 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 134 T C 2.087 176.829 174.700 0.070 0.000 1.036 134 T CA 1.686 63.815 62.100 0.048 0.000 1.148 134 T CB -0.790 68.097 68.868 0.032 0.000 0.863 134 T HN 0.510 nan 8.240 nan 0.000 0.436 135 S N -0.015 115.730 115.700 0.075 0.000 2.365 135 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 135 S C 1.639 176.298 174.600 0.099 0.000 1.039 135 S CA 1.597 59.841 58.200 0.074 0.000 1.033 135 S CB -0.526 62.719 63.200 0.075 0.000 0.887 135 S HN 0.565 nan 8.310 nan 0.000 0.447 136 F N 1.904 121.853 119.950 -0.002 0.000 2.075 136 F HA -0.079 4.448 4.527 0.000 0.000 0.297 136 F C 1.795 177.614 175.800 0.031 0.000 1.113 136 F CA 1.547 59.550 58.000 0.004 0.000 1.218 136 F CB -0.376 38.612 39.000 -0.020 0.000 0.984 136 F HN 0.155 nan 8.300 nan 0.000 0.472 137 L N -0.385 120.955 121.223 0.194 0.000 2.046 137 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 137 L C 2.317 179.256 176.870 0.115 0.000 1.077 137 L CA 1.786 56.704 54.840 0.131 0.000 0.747 137 L CB -1.513 40.541 42.059 -0.008 0.000 0.896 137 L HN 0.135 nan 8.230 nan 0.000 0.432 138 T N -0.704 113.882 114.554 0.055 0.000 2.788 138 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 138 T C 1.935 176.620 174.700 -0.024 0.000 1.044 138 T CA 1.500 63.617 62.100 0.028 0.000 1.139 138 T CB -0.132 68.750 68.868 0.024 0.000 0.867 138 T HN 0.087 nan 8.240 nan 0.000 0.454 139 K N 1.821 122.172 120.400 -0.082 0.000 2.025 139 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 139 K C 2.340 178.842 176.600 -0.164 0.000 1.049 139 K CA 1.353 57.566 56.287 -0.124 0.000 0.933 139 K CB -0.912 31.500 32.500 -0.146 0.000 0.714 139 K HN 0.234 nan 8.250 nan 0.000 0.438 140 A N 1.075 123.737 122.820 -0.263 0.000 1.865 140 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 140 A C 2.046 179.559 177.584 -0.119 0.000 1.191 140 A CA 2.160 54.063 52.037 -0.223 0.000 0.623 140 A CB -0.606 18.265 19.000 -0.215 0.000 0.826 140 A HN 0.388 nan 8.150 nan 0.000 0.444 141 K N -0.249 120.119 120.400 -0.052 0.000 2.074 141 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 141 K C 2.434 178.995 176.600 -0.065 0.000 1.048 141 K CA 1.662 57.908 56.287 -0.067 0.000 0.926 141 K CB -0.238 32.265 32.500 0.005 0.000 0.713 141 K HN 0.566 nan 8.250 nan 0.000 0.444 142 S N 0.840 116.508 115.700 -0.054 0.000 2.423 142 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 142 S C 1.225 175.792 174.600 -0.054 0.000 1.014 142 S CA 1.030 59.202 58.200 -0.046 0.000 0.965 142 S CB 0.092 63.268 63.200 -0.040 0.000 0.785 142 S HN 0.120 nan 8.310 nan 0.000 0.495 143 K N 1.358 121.715 120.400 -0.071 0.000 2.570 143 K HA 0.146 4.465 4.320 -0.000 0.000 0.210 143 K C 1.378 177.937 176.600 -0.068 0.000 1.048 143 K CA 0.228 56.475 56.287 -0.065 0.000 1.167 143 K CB -0.129 32.328 32.500 -0.071 0.000 0.892 143 K HN 0.382 nan 8.250 nan 0.000 0.480 144 T N 1.379 115.889 114.554 -0.074 0.000 2.653 144 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 144 T C 1.902 176.567 174.700 -0.058 0.000 1.035 144 T CA 2.003 64.056 62.100 -0.078 0.000 1.154 144 T CB 0.034 68.853 68.868 -0.081 0.000 0.862 144 T HN 0.406 nan 8.240 nan 0.000 0.441 145 A N 0.999 123.792 122.820 -0.046 0.000 1.986 145 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 145 A C 2.169 179.734 177.584 -0.032 0.000 1.171 145 A CA 2.133 54.149 52.037 -0.035 0.000 0.640 145 A CB -0.530 18.453 19.000 -0.029 0.000 0.811 145 A HN 0.645 nan 8.150 nan 0.000 0.451 146 D N -0.749 119.630 120.400 -0.035 0.000 2.216 146 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 146 D C 1.744 178.026 176.300 -0.030 0.000 0.960 146 D CA 0.769 54.752 54.000 -0.029 0.000 0.861 146 D CB 0.033 40.815 40.800 -0.030 0.000 0.985 146 D HN 0.447 nan 8.370 nan 0.000 0.493 147 L N -0.119 121.080 121.223 -0.041 0.000 2.556 147 L HA 0.237 4.577 4.340 -0.000 0.000 0.226 147 L C 2.028 178.872 176.870 -0.043 0.000 1.089 147 L CA 0.364 55.179 54.840 -0.040 0.000 0.864 147 L CB 0.428 42.454 42.059 -0.055 0.000 1.067 147 L HN -0.023 nan 8.230 nan 0.000 0.477 148 G N 0.482 109.252 108.800 -0.050 0.000 3.159 148 G HA2 0.029 3.989 3.960 -0.000 0.000 0.232 148 G HA3 0.029 3.989 3.960 -0.000 0.000 0.232 148 G C 0.580 175.458 174.900 -0.036 0.000 1.116 148 G CA -0.279 44.790 45.100 -0.051 0.000 0.767 148 G HN 0.284 nan 8.290 nan 0.000 0.547 149 K N 0.255 120.638 120.400 -0.029 0.000 2.230 149 K HA 0.171 4.490 4.320 -0.000 0.000 0.253 149 K C 0.038 176.628 176.600 -0.017 0.000 1.008 149 K CA -0.181 56.093 56.287 -0.022 0.000 0.910 149 K CB 1.009 33.497 32.500 -0.019 0.000 0.994 149 K HN -0.232 nan 8.250 nan 0.000 0.495 150 D N 0.027 120.419 120.400 -0.014 0.000 2.309 150 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 150 D C -0.400 175.895 176.300 -0.008 0.000 0.968 150 D CA 1.384 55.377 54.000 -0.011 0.000 0.882 150 D CB 0.043 40.837 40.800 -0.009 0.000 0.918 150 D HN 0.538 nan 8.370 nan 0.000 0.503 151 D N 0.089 120.484 120.400 -0.008 0.000 2.364 151 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 151 D C -1.047 175.250 176.300 -0.005 0.000 1.282 151 D CA -0.396 53.600 54.000 -0.006 0.000 0.927 151 D CB 0.899 41.696 40.800 -0.005 0.000 1.267 151 D HN -0.323 nan 8.370 nan 0.000 0.531 152 V N 4.440 124.351 119.914 -0.005 0.000 2.415 152 V HA 0.139 4.259 4.120 -0.000 0.000 0.267 152 V C 0.963 177.058 176.094 0.000 0.000 1.042 152 V CA -0.250 62.048 62.300 -0.003 0.000 1.000 152 V CB 0.476 32.297 31.823 -0.003 0.000 1.015 152 V HN 0.213 nan 8.190 nan 0.000 0.478 153 K N 3.510 123.910 120.400 -0.000 0.000 2.319 153 K HA 0.103 4.423 4.320 -0.000 0.000 0.265 153 K C 0.705 177.308 176.600 0.005 0.000 1.000 153 K CA -0.576 55.712 56.287 0.002 0.000 0.943 153 K CB 0.556 33.056 32.500 0.001 0.000 0.950 153 K HN 0.533 nan 8.250 nan 0.000 0.485 154 D N 1.734 122.137 120.400 0.006 0.000 2.160 154 D HA -0.283 4.357 4.640 -0.000 0.000 0.189 154 D C 1.817 178.123 176.300 0.010 0.000 1.003 154 D CA 2.145 56.150 54.000 0.009 0.000 0.846 154 D CB -0.498 40.306 40.800 0.007 0.000 0.949 154 D HN 0.684 nan 8.370 nan 0.000 0.446 155 A N 1.480 124.304 122.820 0.008 0.000 1.884 155 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 155 A C 1.909 179.498 177.584 0.009 0.000 1.197 155 A CA 2.374 54.416 52.037 0.008 0.000 0.637 155 A CB -0.716 18.288 19.000 0.005 0.000 0.827 155 A HN 0.202 nan 8.150 nan 0.000 0.450 156 D N -0.261 120.143 120.400 0.006 0.000 2.144 156 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 156 D C 2.265 178.572 176.300 0.012 0.000 0.984 156 D CA 1.388 55.391 54.000 0.005 0.000 0.834 156 D CB -0.309 40.491 40.800 -0.001 0.000 0.955 156 D HN 0.479 nan 8.370 nan 0.000 0.465 157 A N 1.677 124.507 122.820 0.016 0.000 1.940 157 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 157 A C 2.090 179.696 177.584 0.037 0.000 1.176 157 A CA 1.320 53.373 52.037 0.027 0.000 0.631 157 A CB -0.362 18.653 19.000 0.025 0.000 0.814 157 A HN 0.126 nan 8.150 nan 0.000 0.446 158 K N -0.572 119.846 120.400 0.029 0.000 2.097 158 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 158 K C 2.064 178.687 176.600 0.038 0.000 1.049 158 K CA 1.704 58.010 56.287 0.032 0.000 0.933 158 K CB -0.430 32.083 32.500 0.022 0.000 0.717 158 K HN 0.737 nan 8.250 nan 0.000 0.442 159 T N -1.758 112.814 114.554 0.030 0.000 3.113 159 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 159 T C 1.725 176.449 174.700 0.039 0.000 1.143 159 T CA 0.797 62.914 62.100 0.028 0.000 1.090 159 T CB 0.149 69.024 68.868 0.012 0.000 0.922 159 T HN 0.148 nan 8.240 nan 0.000 0.521 160 A N 1.922 124.775 122.820 0.056 0.000 1.944 160 A HA 0.544 4.864 4.320 -0.000 0.000 0.207 160 A C 1.994 179.708 177.584 0.216 0.000 1.265 160 A CA 0.543 52.629 52.037 0.083 0.000 0.712 160 A CB -0.041 18.991 19.000 0.053 0.000 0.915 160 A HN 0.767 nan 8.150 nan 0.000 0.470 161 I N -4.125 116.548 120.570 0.171 0.000 4.102 161 I HA 0.381 4.551 4.170 -0.000 0.000 0.325 161 I C -0.585 175.582 176.117 0.084 0.000 1.471 161 I CA -0.197 61.206 61.300 0.172 0.000 1.133 161 I CB 0.936 39.027 38.000 0.152 0.000 1.184 161 I HN -0.044 nan 8.210 nan 0.000 0.451 162 D N 2.700 123.143 120.400 0.071 0.000 2.461 162 D HA 0.276 4.916 4.640 -0.000 0.000 0.240 162 D C 1.317 177.638 176.300 0.035 0.000 1.094 162 D CA -0.562 53.462 54.000 0.040 0.000 0.868 162 D CB 1.126 41.946 40.800 0.033 0.000 1.062 162 D HN 0.443 nan 8.370 nan 0.000 0.530 163 I N 0.653 121.237 120.570 0.023 0.000 2.756 163 I HA -0.005 4.165 4.170 -0.000 0.000 0.262 163 I C 1.282 177.410 176.117 0.018 0.000 1.225 163 I CA 0.620 61.933 61.300 0.022 0.000 1.472 163 I CB -0.087 37.918 38.000 0.009 0.000 1.094 163 I HN 0.236 nan 8.210 nan 0.000 0.454 164 A N 0.839 123.668 122.820 0.014 0.000 2.370 164 A HA 0.076 4.395 4.320 -0.000 0.000 0.238 164 A C 0.312 177.905 177.584 0.015 0.000 1.289 164 A CA -0.185 51.860 52.037 0.013 0.000 0.885 164 A CB -0.687 18.318 19.000 0.009 0.000 0.961 164 A HN 0.456 nan 8.150 nan 0.000 0.499 165 D N 0.519 120.931 120.400 0.019 0.000 2.383 165 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 165 D C 1.564 177.874 176.300 0.016 0.000 1.166 165 D CA 1.022 55.033 54.000 0.018 0.000 0.879 165 D CB 1.075 41.888 40.800 0.023 0.000 1.164 165 D HN 0.257 nan 8.370 nan 0.000 0.462 166 T N 0.489 115.051 114.554 0.013 0.000 3.113 166 T HA 0.223 4.573 4.350 -0.000 0.000 0.256 166 T C 1.126 175.833 174.700 0.010 0.000 1.131 166 T CA 0.024 62.130 62.100 0.011 0.000 1.074 166 T CB -0.051 68.823 68.868 0.009 0.000 0.944 166 T HN 0.273 nan 8.240 nan 0.000 0.516 167 G N 1.060 109.867 108.800 0.011 0.000 2.508 167 G HA2 0.573 4.533 3.960 -0.000 0.000 0.278 167 G HA3 0.573 4.533 3.960 -0.000 0.000 0.278 167 G C 0.236 175.143 174.900 0.011 0.000 1.389 167 G CA -0.552 44.554 45.100 0.010 0.000 1.050 167 G HN 0.641 nan 8.290 nan 0.000 0.522 168 A N -0.806 122.019 122.820 0.009 0.000 2.448 168 A HA 0.422 4.742 4.320 -0.000 0.000 0.239 168 A C 0.740 178.332 177.584 0.014 0.000 1.080 168 A CA 0.005 52.048 52.037 0.009 0.000 0.779 168 A CB 0.262 19.266 19.000 0.005 0.000 1.026 168 A HN 0.510 nan 8.150 nan 0.000 0.499 169 K N 1.187 121.597 120.400 0.016 0.000 2.981 169 K HA 0.078 4.398 4.320 -0.000 0.000 0.213 169 K C -0.342 176.269 176.600 0.017 0.000 1.154 169 K CA 0.068 56.369 56.287 0.024 0.000 1.111 169 K CB 0.416 32.935 32.500 0.031 0.000 0.975 169 K HN 0.842 nan 8.250 nan 0.000 0.462 170 D N 0.530 120.934 120.400 0.006 0.000 2.339 170 D HA -0.040 4.600 4.640 -0.000 0.000 0.217 170 D C 0.326 176.613 176.300 -0.021 0.000 1.050 170 D CA 0.129 54.126 54.000 -0.005 0.000 0.856 170 D CB 0.375 41.172 40.800 -0.005 0.000 0.922 170 D HN 0.105 nan 8.370 nan 0.000 0.518 171 K N -0.354 120.032 120.400 -0.025 0.000 2.592 171 K HA 0.391 4.711 4.320 -0.000 0.000 0.203 171 K C 0.673 177.207 176.600 -0.111 0.000 1.070 171 K CA 0.170 56.422 56.287 -0.058 0.000 1.062 171 K CB 1.645 34.119 32.500 -0.043 0.000 0.814 171 K HN 0.155 nan 8.250 nan 0.000 0.502 172 G N 0.499 109.245 108.800 -0.090 0.000 2.901 172 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.194 172 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.194 172 G C 1.100 176.098 174.900 0.163 0.000 1.020 172 G CA 0.010 45.028 45.100 -0.137 0.000 0.787 172 G HN 0.214 nan 8.290 nan 0.000 0.477 173 A N 0.927 123.828 122.820 0.135 0.000 1.902 173 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 173 A C 1.923 179.578 177.584 0.118 0.000 1.181 173 A CA 2.514 54.639 52.037 0.145 0.000 0.623 173 A CB -0.485 18.568 19.000 0.088 0.000 0.818 173 A HN 0.692 nan 8.150 nan 0.000 0.443 174 E N -0.215 120.036 120.200 0.084 0.000 2.058 174 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 174 E C 1.829 178.484 176.600 0.090 0.000 0.997 174 E CA 1.684 58.124 56.400 0.067 0.000 0.801 174 E CB -0.146 29.581 29.700 0.044 0.000 0.746 174 E HN 0.631 nan 8.360 nan 0.000 0.450 175 E N 0.175 120.452 120.200 0.128 0.000 2.110 175 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 175 E C 1.876 178.597 176.600 0.202 0.000 0.988 175 E CA 0.894 57.396 56.400 0.171 0.000 0.804 175 E CB -0.156 29.668 29.700 0.206 0.000 0.745 175 E HN 0.251 nan 8.360 nan 0.000 0.458 176 L N 0.175 121.552 121.223 0.256 0.000 2.217 176 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 176 L C 1.727 178.611 176.870 0.024 0.000 1.107 176 L CA 1.221 56.111 54.840 0.083 0.000 0.783 176 L CB -0.063 42.027 42.059 0.052 0.000 0.919 176 L HN 0.133 nan 8.230 nan 0.000 0.442 177 I N -0.598 120.004 120.570 0.052 0.000 2.202 177 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 177 I C 2.390 178.523 176.117 0.027 0.000 1.091 177 I CA 1.381 62.700 61.300 0.031 0.000 1.368 177 I CB -0.281 37.741 38.000 0.037 0.000 1.058 177 I HN 0.181 nan 8.210 nan 0.000 0.410 178 K N 0.144 120.568 120.400 0.040 0.000 2.057 178 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 178 K C 2.066 178.681 176.600 0.025 0.000 1.049 178 K CA 1.279 57.587 56.287 0.035 0.000 0.931 178 K CB -0.357 32.169 32.500 0.043 0.000 0.714 178 K HN 0.114 nan 8.250 nan 0.000 0.440 179 L N 2.202 123.436 121.223 0.018 0.000 2.013 179 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 179 L C 1.638 178.500 176.870 -0.014 0.000 1.073 179 L CA 1.814 56.648 54.840 -0.010 0.000 0.753 179 L CB -0.779 41.245 42.059 -0.057 0.000 0.890 179 L HN 0.216 nan 8.230 nan 0.000 0.432 180 N N -1.064 117.626 118.700 -0.018 0.000 2.120 180 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 180 N C 1.644 177.177 175.510 0.038 0.000 1.024 180 N CA 2.034 55.082 53.050 -0.003 0.000 0.852 180 N CB -0.204 38.274 38.487 -0.015 0.000 1.003 180 N HN 0.453 nan 8.380 nan 0.000 0.424 181 T N 1.227 115.798 114.554 0.029 0.000 2.746 181 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 181 T C 1.987 176.707 174.700 0.032 0.000 1.039 181 T CA 1.368 63.487 62.100 0.031 0.000 1.142 181 T CB -0.267 68.616 68.868 0.025 0.000 0.866 181 T HN 0.338 nan 8.240 nan 0.000 0.444 182 A N 1.136 123.973 122.820 0.029 0.000 1.877 182 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 182 A C 2.252 179.857 177.584 0.035 0.000 1.186 182 A CA 1.238 53.292 52.037 0.028 0.000 0.620 182 A CB -0.755 18.259 19.000 0.024 0.000 0.822 182 A HN 0.412 nan 8.150 nan 0.000 0.443 183 I N 0.583 121.181 120.570 0.045 0.000 2.226 183 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 183 I C 1.458 177.621 176.117 0.077 0.000 1.100 183 I CA 1.824 63.167 61.300 0.072 0.000 1.374 183 I CB -0.566 37.495 38.000 0.102 0.000 1.057 183 I HN 0.272 nan 8.210 nan 0.000 0.413 184 D N 0.825 121.276 120.400 0.085 0.000 2.123 184 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 184 D C 2.277 178.562 176.300 -0.024 0.000 0.992 184 D CA 1.651 55.651 54.000 0.001 0.000 0.833 184 D CB -0.439 40.377 40.800 0.026 0.000 0.954 184 D HN 0.463 nan 8.370 nan 0.000 0.455 185 A N 0.616 123.440 122.820 0.006 0.000 1.877 185 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 185 A C 2.137 179.729 177.584 0.014 0.000 1.186 185 A CA 1.160 53.202 52.037 0.008 0.000 0.620 185 A CB -0.813 18.198 19.000 0.018 0.000 0.822 185 A HN 0.251 nan 8.150 nan 0.000 0.443 186 L N -0.753 120.485 121.223 0.024 0.000 2.012 186 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 186 L C 2.266 179.148 176.870 0.020 0.000 1.073 186 L CA 2.184 57.051 54.840 0.045 0.000 0.748 186 L CB -0.687 41.398 42.059 0.043 0.000 0.891 186 L HN 0.378 nan 8.230 nan 0.000 0.431 187 L N -1.260 119.940 121.223 -0.038 0.000 2.093 187 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 187 L C 2.297 179.129 176.870 -0.064 0.000 1.085 187 L CA 2.238 57.025 54.840 -0.088 0.000 0.755 187 L CB -1.026 40.918 42.059 -0.191 0.000 0.904 187 L HN 0.295 nan 8.230 nan 0.000 0.435 188 T N -1.171 113.350 114.554 -0.055 0.000 2.720 188 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 188 T C 2.034 176.735 174.700 0.002 0.000 1.037 188 T CA 1.731 63.812 62.100 -0.033 0.000 1.144 188 T CB -0.261 68.590 68.868 -0.029 0.000 0.864 188 T HN 0.369 nan 8.240 nan 0.000 0.444 189 S N 0.531 116.246 115.700 0.026 0.000 2.383 189 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 189 S C 2.444 177.097 174.600 0.088 0.000 1.026 189 S CA 0.843 59.074 58.200 0.052 0.000 0.981 189 S CB -0.362 62.874 63.200 0.060 0.000 0.818 189 S HN 0.561 nan 8.310 nan 0.000 0.472 190 A N 1.070 123.964 122.820 0.124 0.000 1.898 190 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 190 A C 1.967 179.609 177.584 0.096 0.000 1.181 190 A CA 1.682 53.831 52.037 0.188 0.000 0.620 190 A CB -0.585 18.473 19.000 0.097 0.000 0.819 190 A HN 0.500 nan 8.150 nan 0.000 0.442 191 E N -0.371 119.848 120.200 0.033 0.000 2.072 191 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 191 E C 2.185 178.795 176.600 0.017 0.000 0.985 191 E CA 1.056 57.462 56.400 0.010 0.000 0.801 191 E CB -0.272 29.416 29.700 -0.021 0.000 0.750 191 E HN 0.559 nan 8.360 nan 0.000 0.452 192 A N 0.846 123.677 122.820 0.019 0.000 1.940 192 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 192 A C 2.351 179.947 177.584 0.021 0.000 1.176 192 A CA 1.881 53.927 52.037 0.015 0.000 0.631 192 A CB -0.820 18.187 19.000 0.013 0.000 0.814 192 A HN 0.361 nan 8.150 nan 0.000 0.446 193 A N -0.751 122.091 122.820 0.037 0.000 1.930 193 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 193 A C 2.219 179.823 177.584 0.033 0.000 1.175 193 A CA 1.669 53.726 52.037 0.034 0.000 0.627 193 A CB -0.767 18.262 19.000 0.047 0.000 0.815 193 A HN 0.364 nan 8.150 nan 0.000 0.443 194 V N -0.007 119.931 119.914 0.040 0.000 2.307 194 V HA -0.218 3.901 4.120 -0.000 0.000 0.245 194 V C 3.023 179.127 176.094 0.017 0.000 1.045 194 V CA 2.467 64.785 62.300 0.030 0.000 1.024 194 V CB -1.159 30.681 31.823 0.028 0.000 0.651 194 V HN 0.804 nan 8.190 nan 0.000 0.449 195 T N -0.243 114.318 114.554 0.013 0.000 2.788 195 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 195 T C 1.860 176.563 174.700 0.006 0.000 1.044 195 T CA 1.837 63.941 62.100 0.007 0.000 1.139 195 T CB -0.295 68.574 68.868 0.003 0.000 0.867 195 T HN 0.455 nan 8.240 nan 0.000 0.454 196 A N 1.269 124.093 122.820 0.007 0.000 1.933 196 A HA 0.339 4.659 4.320 -0.000 0.000 0.218 196 A C 2.804 180.390 177.584 0.004 0.000 1.175 196 A CA 1.911 53.950 52.037 0.004 0.000 0.628 196 A CB -1.338 17.664 19.000 0.003 0.000 0.814 196 A HN 0.816 nan 8.150 nan 0.000 0.444 197 A N -0.304 122.519 122.820 0.007 0.000 1.929 197 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 197 A C 2.079 179.666 177.584 0.005 0.000 1.176 197 A CA 1.276 53.317 52.037 0.006 0.000 0.628 197 A CB -0.478 18.528 19.000 0.010 0.000 0.816 197 A HN 0.484 nan 8.150 nan 0.000 0.444 198 I N -0.106 120.468 120.570 0.006 0.000 2.286 198 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 198 I C 1.961 178.080 176.117 0.002 0.000 1.104 198 I CA 1.038 62.341 61.300 0.004 0.000 1.397 198 I CB -0.385 37.618 38.000 0.004 0.000 1.072 198 I HN 0.243 nan 8.210 nan 0.000 0.417 199 N N 1.237 119.938 118.700 0.002 0.000 2.270 199 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 199 N C 1.885 177.395 175.510 0.000 0.000 1.016 199 N CA 1.339 54.389 53.050 0.001 0.000 0.870 199 N CB -0.345 38.142 38.487 0.001 0.000 0.979 199 N HN 0.289 nan 8.380 nan 0.000 0.431 200 A N 1.507 124.327 122.820 0.000 0.000 2.024 200 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 200 A C 1.350 178.934 177.584 -0.001 0.000 1.164 200 A CA 0.351 52.388 52.037 -0.001 0.000 0.643 200 A CB -0.682 18.317 19.000 -0.001 0.000 0.806 200 A HN 0.336 nan 8.150 nan 0.000 0.451 201 L N 0.000 121.223 121.223 0.000 0.000 2.949 201 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 201 L CA 0.000 54.840 54.840 0.000 0.000 0.813 201 L CB 0.000 42.059 42.059 0.001 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502