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_H 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 0.624 121.193 120.570 -0.002 0.000 3.299 39 I HA 0.862 5.032 4.170 -0.000 0.000 0.322 39 I C -1.315 174.801 176.117 -0.002 0.000 1.338 39 I CA -0.532 60.767 61.300 -0.002 0.000 0.905 39 I CB 1.629 39.629 38.000 -0.001 0.000 1.277 39 I HN 0.542 nan 8.210 nan 0.000 0.482 40 D N 0.362 120.761 120.400 -0.002 0.000 2.726 40 D HA 0.349 4.989 4.640 -0.000 0.000 0.203 40 D C -1.250 175.049 176.300 -0.002 0.000 1.297 40 D CA -0.222 53.777 54.000 -0.002 0.000 0.863 40 D CB 1.910 42.708 40.800 -0.003 0.000 1.669 40 D HN 0.469 nan 8.370 nan 0.000 0.561 41 L N 3.401 124.623 121.223 -0.001 0.000 2.515 41 L HA 0.395 4.735 4.340 -0.000 0.000 0.202 41 L C 2.531 179.401 176.870 -0.001 0.000 1.056 41 L CA 1.455 56.295 54.840 -0.001 0.000 0.847 41 L CB -0.907 41.152 42.059 -0.000 0.000 1.131 41 L HN 0.600 nan 8.230 nan 0.000 0.484 42 A N -0.646 122.173 122.820 -0.001 0.000 1.877 42 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 42 A C 2.194 179.778 177.584 -0.001 0.000 1.186 42 A CA 2.438 54.475 52.037 -0.001 0.000 0.620 42 A CB -1.057 17.943 19.000 -0.001 0.000 0.822 42 A HN 0.462 nan 8.150 nan 0.000 0.443 43 T N -0.124 114.429 114.554 -0.002 0.000 2.777 43 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 43 T C 1.819 176.517 174.700 -0.003 0.000 1.040 43 T CA 1.419 63.517 62.100 -0.003 0.000 1.141 43 T CB -0.385 68.480 68.868 -0.005 0.000 0.868 43 T HN 0.341 nan 8.240 nan 0.000 0.444 44 I N 1.189 121.757 120.570 -0.002 0.000 2.315 44 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 44 I C 2.752 178.869 176.117 0.000 0.000 1.117 44 I CA 1.083 62.382 61.300 -0.002 0.000 1.404 44 I CB -0.412 37.587 38.000 -0.002 0.000 1.071 44 I HN 0.232 nan 8.210 nan 0.000 0.419 45 T N 0.211 114.765 114.554 0.001 0.000 2.708 45 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 45 T C 1.890 176.592 174.700 0.004 0.000 1.037 45 T CA 1.760 63.861 62.100 0.003 0.000 1.146 45 T CB -0.172 68.698 68.868 0.002 0.000 0.865 45 T HN 0.167 nan 8.240 nan 0.000 0.435 46 K N 1.522 121.924 120.400 0.003 0.000 2.020 46 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 46 K C 2.119 178.721 176.600 0.004 0.000 1.050 46 K CA 1.629 57.917 56.287 0.003 0.000 0.929 46 K CB -0.421 32.079 32.500 0.000 0.000 0.714 46 K HN 0.093 nan 8.250 nan 0.000 0.443 47 N N 0.737 119.437 118.700 0.000 0.000 2.061 47 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 47 N C 1.755 177.268 175.510 0.006 0.000 1.030 47 N CA 1.750 54.799 53.050 -0.001 0.000 0.856 47 N CB -0.318 38.166 38.487 -0.005 0.000 1.023 47 N HN 0.562 nan 8.380 nan 0.000 0.424 48 I N -0.385 120.190 120.570 0.008 0.000 2.353 48 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 48 I C 1.476 177.606 176.117 0.020 0.000 1.119 48 I CA 1.245 62.553 61.300 0.014 0.000 1.417 48 I CB -0.558 37.448 38.000 0.010 0.000 1.078 48 I HN -0.047 nan 8.210 nan 0.000 0.421 49 T N 1.619 116.183 114.554 0.017 0.000 2.635 49 T HA -0.217 4.132 4.350 -0.000 0.000 0.267 49 T C 1.481 176.201 174.700 0.033 0.000 1.040 49 T CA 2.202 64.315 62.100 0.021 0.000 1.156 49 T CB -0.526 68.352 68.868 0.016 0.000 0.863 49 T HN 0.460 nan 8.240 nan 0.000 0.430 50 D N 1.261 121.679 120.400 0.031 0.000 2.106 50 D HA -0.060 4.580 4.640 -0.000 0.000 0.191 50 D C 2.358 178.704 176.300 0.076 0.000 0.997 50 D CA 1.486 55.511 54.000 0.042 0.000 0.834 50 D CB -0.604 40.205 40.800 0.015 0.000 0.956 50 D HN 0.435 nan 8.370 nan 0.000 0.448 51 A N 0.328 123.184 122.820 0.060 0.000 1.969 51 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 51 A C 2.497 180.152 177.584 0.119 0.000 1.169 51 A CA 0.880 52.971 52.037 0.091 0.000 0.635 51 A CB -0.552 18.477 19.000 0.049 0.000 0.810 51 A HN 0.151 nan 8.150 nan 0.000 0.445 52 V N -0.338 119.620 119.914 0.074 0.000 2.379 52 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 52 V C 3.045 179.173 176.094 0.058 0.000 1.044 52 V CA 1.761 64.094 62.300 0.055 0.000 1.036 52 V CB -0.914 30.927 31.823 0.031 0.000 0.664 52 V HN 0.604 nan 8.190 nan 0.000 0.453 53 A N -0.512 122.350 122.820 0.070 0.000 1.883 53 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 53 A C 2.116 179.747 177.584 0.078 0.000 1.186 53 A CA 2.235 54.310 52.037 0.063 0.000 0.624 53 A CB -0.788 18.253 19.000 0.067 0.000 0.822 53 A HN 0.532 nan 8.150 nan 0.000 0.444 54 F N 0.914 120.862 119.950 -0.004 0.000 2.102 54 F HA -0.073 4.454 4.527 0.000 0.000 0.298 54 F C 2.540 178.337 175.800 -0.005 0.000 1.105 54 F CA 1.267 59.264 58.000 -0.004 0.000 1.239 54 F CB -0.478 38.518 39.000 -0.005 0.000 0.991 54 F HN 0.241 nan 8.300 nan 0.000 0.474 55 A N -0.016 122.812 122.820 0.013 0.000 1.972 55 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 55 A C 2.308 179.814 177.584 -0.130 0.000 1.169 55 A CA 1.649 53.639 52.037 -0.079 0.000 0.635 55 A CB -0.782 18.231 19.000 0.021 0.000 0.810 55 A HN 0.439 nan 8.150 nan 0.000 0.446 56 K N -0.154 120.194 120.400 -0.086 0.000 2.001 56 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 56 K C 2.364 178.893 176.600 -0.118 0.000 1.050 56 K CA 1.841 58.083 56.287 -0.075 0.000 0.934 56 K CB -0.253 32.222 32.500 -0.043 0.000 0.718 56 K HN 0.471 nan 8.250 nan 0.000 0.443 57 S N 0.337 115.933 115.700 -0.173 0.000 2.382 57 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 57 S C 1.980 176.439 174.600 -0.235 0.000 1.027 57 S CA 1.264 59.347 58.200 -0.195 0.000 0.991 57 S CB -0.126 62.942 63.200 -0.220 0.000 0.823 57 S HN 0.100 nan 8.310 nan 0.000 0.469 58 V N 1.684 121.385 119.914 -0.354 0.000 2.307 58 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 58 V C 2.346 178.364 176.094 -0.126 0.000 1.045 58 V CA 1.852 63.978 62.300 -0.290 0.000 1.024 58 V CB -0.513 31.071 31.823 -0.399 0.000 0.651 58 V HN 0.399 nan 8.190 nan 0.000 0.449 59 K N 0.531 120.870 120.400 -0.103 0.000 2.097 59 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 59 K C 1.869 178.468 176.600 -0.002 0.000 1.049 59 K CA 2.003 58.275 56.287 -0.025 0.000 0.933 59 K CB -0.373 32.109 32.500 -0.030 0.000 0.717 59 K HN 0.529 nan 8.250 nan 0.000 0.442 60 D N -0.327 120.048 120.400 -0.042 0.000 2.104 60 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 60 D C 1.680 177.953 176.300 -0.044 0.000 0.994 60 D CA 1.573 55.548 54.000 -0.042 0.000 0.830 60 D CB -0.013 40.755 40.800 -0.054 0.000 0.959 60 D HN 0.069 nan 8.370 nan 0.000 0.452 61 V N 0.413 120.295 119.914 -0.053 0.000 2.295 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 61 V C 2.485 178.558 176.094 -0.034 0.000 1.049 61 V CA 2.046 64.314 62.300 -0.054 0.000 1.024 61 V CB -0.867 30.918 31.823 -0.064 0.000 0.648 61 V HN 0.475 nan 8.190 nan 0.000 0.447 62 H N 0.275 119.297 119.070 -0.081 0.000 2.353 62 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 62 H C 2.356 177.646 175.328 -0.063 0.000 1.103 62 H CA 2.232 58.239 56.048 -0.067 0.000 1.293 62 H CB -0.037 29.691 29.762 -0.058 0.000 1.372 62 H HN 0.416 nan 8.280 nan 0.000 0.501 63 T N 1.534 116.044 114.554 -0.073 0.000 2.708 63 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 63 T C 2.452 177.063 174.700 -0.148 0.000 1.037 63 T CA 1.223 63.261 62.100 -0.104 0.000 1.146 63 T CB -0.316 68.532 68.868 -0.033 0.000 0.865 63 T HN 0.233 nan 8.240 nan 0.000 0.435 64 L N 0.783 121.933 121.223 -0.122 0.000 2.043 64 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 64 L C 2.650 179.418 176.870 -0.170 0.000 1.075 64 L CA 1.111 55.876 54.840 -0.125 0.000 0.752 64 L CB -0.807 41.188 42.059 -0.106 0.000 0.891 64 L HN 0.173 nan 8.230 nan 0.000 0.432 65 V N 0.163 119.950 119.914 -0.212 0.000 2.270 65 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 65 V C 2.513 178.454 176.094 -0.254 0.000 1.043 65 V CA 2.133 64.289 62.300 -0.241 0.000 1.014 65 V CB -0.620 31.066 31.823 -0.229 0.000 0.645 65 V HN 0.451 nan 8.190 nan 0.000 0.447 66 K N 1.863 122.060 120.400 -0.339 0.000 2.152 66 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 66 K C 2.163 178.667 176.600 -0.160 0.000 1.048 66 K CA 1.994 58.122 56.287 -0.266 0.000 0.933 66 K CB -0.625 31.691 32.500 -0.308 0.000 0.721 66 K HN 0.577 nan 8.250 nan 0.000 0.447 67 S N 0.254 115.865 115.700 -0.148 0.000 2.442 67 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 67 S C 1.770 176.318 174.600 -0.087 0.000 1.007 67 S CA 0.985 59.125 58.200 -0.099 0.000 0.965 67 S CB -0.522 62.626 63.200 -0.087 0.000 0.773 67 S HN 0.301 nan 8.310 nan 0.000 0.504 68 I N 3.065 123.568 120.570 -0.111 0.000 2.493 68 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 68 I C 1.710 177.793 176.117 -0.058 0.000 1.160 68 I CA 0.852 62.098 61.300 -0.091 0.000 1.445 68 I CB -1.502 36.418 38.000 -0.134 0.000 1.086 68 I HN 0.305 nan 8.210 nan 0.000 0.433 69 D N 0.983 121.346 120.400 -0.063 0.000 2.178 69 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 69 D C 1.963 178.246 176.300 -0.028 0.000 0.980 69 D CA 0.841 54.818 54.000 -0.040 0.000 0.842 69 D CB -0.035 40.739 40.800 -0.042 0.000 0.948 69 D HN 0.353 nan 8.370 nan 0.000 0.472 70 E N 0.701 120.880 120.200 -0.034 0.000 2.072 70 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 70 E C 2.556 179.147 176.600 -0.015 0.000 0.985 70 E CA 0.257 56.643 56.400 -0.023 0.000 0.801 70 E CB -0.296 29.388 29.700 -0.027 0.000 0.750 70 E HN 0.375 nan 8.360 nan 0.000 0.452 71 L N 0.517 121.730 121.223 -0.017 0.000 2.093 71 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 71 L C 2.540 179.412 176.870 0.004 0.000 1.085 71 L CA 0.984 55.821 54.840 -0.005 0.000 0.755 71 L CB -0.618 41.440 42.059 -0.002 0.000 0.904 71 L HN 0.031 nan 8.230 nan 0.000 0.435 72 A N 0.338 123.160 122.820 0.002 0.000 1.978 72 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 72 A C 2.288 179.876 177.584 0.007 0.000 1.170 72 A CA 1.464 53.507 52.037 0.010 0.000 0.636 72 A CB -0.348 18.658 19.000 0.009 0.000 0.810 72 A HN 0.333 nan 8.150 nan 0.000 0.448 73 K N -0.333 120.068 120.400 0.002 0.000 2.280 73 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 73 K C 1.852 178.454 176.600 0.003 0.000 1.047 73 K CA 1.038 57.326 56.287 0.001 0.000 0.942 73 K CB -0.242 32.257 32.500 -0.002 0.000 0.739 73 K HN 0.471 nan 8.250 nan 0.000 0.457 74 A N 1.257 124.080 122.820 0.004 0.000 2.218 74 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 74 A C 0.944 178.533 177.584 0.008 0.000 1.168 74 A CA -0.224 51.816 52.037 0.005 0.000 0.804 74 A CB -0.193 18.810 19.000 0.005 0.000 0.834 74 A HN 0.116 nan 8.150 nan 0.000 0.482 75 I N 0.893 121.470 120.570 0.011 0.000 2.828 75 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 75 I C 1.530 177.652 176.117 0.009 0.000 1.206 75 I CA 1.296 62.603 61.300 0.013 0.000 1.420 75 I CB -0.105 37.905 38.000 0.015 0.000 1.368 75 I HN 0.458 nan 8.210 nan 0.000 0.556 76 G N 5.016 113.821 108.800 0.009 0.000 2.249 76 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 76 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 76 G C 0.042 174.945 174.900 0.005 0.000 1.036 76 G CA -0.064 45.040 45.100 0.006 0.000 0.824 76 G HN 0.621 nan 8.290 nan 0.000 0.504 77 K N -0.209 120.194 120.400 0.005 0.000 2.371 77 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 77 K C 0.135 176.737 176.600 0.004 0.000 0.934 77 K CA -0.918 55.371 56.287 0.004 0.000 0.798 77 K CB 2.337 34.839 32.500 0.004 0.000 1.204 77 K HN 0.455 nan 8.250 nan 0.000 0.427 78 K N 0.503 120.904 120.400 0.003 0.000 2.238 78 K HA 0.512 4.832 4.320 -0.000 0.000 0.239 78 K C -0.430 176.172 176.600 0.002 0.000 0.987 78 K CA -0.723 55.565 56.287 0.002 0.000 0.857 78 K CB 0.907 33.408 32.500 0.002 0.000 1.154 78 K HN 0.382 nan 8.250 nan 0.000 0.439 79 I N 2.117 122.688 120.570 0.002 0.000 2.379 79 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 79 I C 0.516 176.633 176.117 0.001 0.000 1.063 79 I CA 0.262 61.562 61.300 0.001 0.000 1.351 79 I CB 0.939 38.940 38.000 0.001 0.000 1.410 79 I HN 0.844 nan 8.210 nan 0.000 0.505 80 G N 3.472 112.273 108.800 0.001 0.000 2.820 80 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 80 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 80 G C 0.748 175.648 174.900 0.000 0.000 1.323 80 G CA -0.151 44.949 45.100 0.001 0.000 1.055 80 G HN 0.658 nan 8.290 nan 0.000 0.520 81 A N -0.512 122.309 122.820 0.000 0.000 2.076 81 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 81 A C 1.635 179.219 177.584 0.000 0.000 1.160 81 A CA 1.787 53.824 52.037 0.000 0.000 0.653 81 A CB -0.202 18.798 19.000 0.000 0.000 0.801 81 A HN 0.415 nan 8.150 nan 0.000 0.455 82 N N -1.539 117.161 118.700 0.000 0.000 2.197 82 N HA 0.403 5.143 4.740 -0.000 0.000 0.228 82 N C 0.412 175.922 175.510 0.000 0.000 1.212 82 N CA 1.038 54.088 53.050 0.000 0.000 0.883 82 N CB 1.153 39.640 38.487 0.000 0.000 1.107 82 N HN 0.645 nan 8.380 nan 0.000 0.519 83 G N -0.230 108.570 108.800 0.000 0.000 2.352 83 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.324 83 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.324 83 G C -1.215 173.685 174.900 0.000 0.000 1.249 83 G CA -1.025 44.075 45.100 0.000 0.000 1.053 83 G HN 0.056 nan 8.290 nan 0.000 0.492 84 L N 1.482 122.706 121.223 0.000 0.000 2.499 84 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 84 L C 0.963 177.834 176.870 0.001 0.000 1.195 84 L CA 0.548 55.389 54.840 0.001 0.000 0.882 84 L CB 0.125 42.185 42.059 0.001 0.000 1.133 84 L HN 0.837 nan 8.230 nan 0.000 0.483 85 E N 1.266 121.467 120.200 0.001 0.000 2.392 85 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 85 E C -1.121 175.480 176.600 0.002 0.000 0.924 85 E CA -1.022 55.379 56.400 0.002 0.000 0.784 85 E CB 1.255 30.956 29.700 0.001 0.000 1.292 85 E HN 0.314 nan 8.360 nan 0.000 0.447 86 T N 1.182 115.737 114.554 0.002 0.000 2.870 86 T HA 0.214 4.564 4.350 -0.000 0.000 0.300 86 T C -0.800 173.901 174.700 0.002 0.000 0.989 86 T CA 0.301 62.403 62.100 0.002 0.000 1.139 86 T CB 0.108 68.977 68.868 0.002 0.000 0.920 86 T HN 0.544 nan 8.240 nan 0.000 0.537 87 D N 1.708 122.109 120.400 0.003 0.000 2.634 87 D HA 0.370 5.010 4.640 -0.000 0.000 0.236 87 D C -0.065 176.236 176.300 0.003 0.000 1.323 87 D CA -0.390 53.611 54.000 0.002 0.000 0.884 87 D CB 0.108 40.909 40.800 0.002 0.000 1.496 87 D HN 0.700 nan 8.370 nan 0.000 0.525 88 A N 2.929 125.751 122.820 0.003 0.000 2.587 88 A HA 0.389 4.709 4.320 -0.000 0.000 0.233 88 A C 0.633 178.218 177.584 0.003 0.000 1.049 88 A CA 0.844 52.883 52.037 0.003 0.000 0.754 88 A CB 0.134 19.135 19.000 0.003 0.000 0.977 88 A HN 0.698 nan 8.150 nan 0.000 0.509 89 D N -0.306 120.096 120.400 0.004 0.000 3.672 89 D HA -0.175 4.465 4.640 -0.000 0.000 0.258 89 D C 0.066 176.368 176.300 0.003 0.000 1.876 89 D CA 1.438 55.440 54.000 0.003 0.000 1.168 89 D CB -0.737 40.064 40.800 0.002 0.000 0.839 89 D HN 0.940 nan 8.370 nan 0.000 1.037 90 K N -0.293 120.108 120.400 0.002 0.000 3.156 90 K HA -0.200 4.120 4.320 -0.000 0.000 0.266 90 K C 0.300 176.902 176.600 0.003 0.000 0.966 90 K CA 0.905 57.193 56.287 0.001 0.000 0.719 90 K CB -1.400 31.100 32.500 0.001 0.000 1.333 90 K HN 0.317 nan 8.250 nan 0.000 0.468 91 N N -0.531 118.172 118.700 0.005 0.000 2.299 91 N HA 0.081 4.821 4.740 -0.000 0.000 0.187 91 N C 1.708 177.225 175.510 0.011 0.000 1.099 91 N CA 0.705 53.761 53.050 0.010 0.000 0.867 91 N CB 0.296 38.791 38.487 0.013 0.000 0.974 91 N HN 0.434 nan 8.380 nan 0.000 0.477 92 A N 1.913 124.736 122.820 0.004 0.000 1.896 92 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 92 A C 2.167 179.755 177.584 0.007 0.000 1.206 92 A CA 1.774 53.811 52.037 0.000 0.000 0.647 92 A CB -0.277 18.717 19.000 -0.010 0.000 0.828 92 A HN 0.050 nan 8.150 nan 0.000 0.455 93 K N -0.954 119.450 120.400 0.008 0.000 2.217 93 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 93 K C 1.746 178.360 176.600 0.024 0.000 1.051 93 K CA 0.874 57.168 56.287 0.012 0.000 0.952 93 K CB -0.550 31.954 32.500 0.008 0.000 0.736 93 K HN 0.450 nan 8.250 nan 0.000 0.453 94 L N 0.791 122.029 121.223 0.025 0.000 2.056 94 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 94 L C 1.475 178.377 176.870 0.053 0.000 1.078 94 L CA 1.669 56.528 54.840 0.033 0.000 0.749 94 L CB -0.433 41.641 42.059 0.026 0.000 0.901 94 L HN 0.047 nan 8.230 nan 0.000 0.433 95 I N -1.079 119.525 120.570 0.057 0.000 2.394 95 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 95 I C 2.431 178.621 176.117 0.122 0.000 1.136 95 I CA 1.034 62.389 61.300 0.092 0.000 1.425 95 I CB -2.009 36.034 38.000 0.072 0.000 1.079 95 I HN 0.207 nan 8.210 nan 0.000 0.425 96 S N 1.544 117.289 115.700 0.075 0.000 2.382 96 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 96 S C 2.231 176.911 174.600 0.133 0.000 1.027 96 S CA 1.310 59.561 58.200 0.084 0.000 0.991 96 S CB -0.766 62.450 63.200 0.025 0.000 0.823 96 S HN 0.626 nan 8.310 nan 0.000 0.469 97 G N 1.741 110.596 108.800 0.091 0.000 2.514 97 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 97 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 97 G C 1.614 176.566 174.900 0.088 0.000 1.198 97 G CA 1.133 46.278 45.100 0.075 0.000 0.780 97 G HN 0.592 nan 8.290 nan 0.000 0.565 98 A N -0.014 122.866 122.820 0.099 0.000 1.892 98 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 98 A C 2.258 179.919 177.584 0.128 0.000 1.188 98 A CA 1.948 54.034 52.037 0.081 0.000 0.631 98 A CB -0.885 18.183 19.000 0.114 0.000 0.822 98 A HN 0.556 nan 8.150 nan 0.000 0.447 99 Y N 0.470 120.848 120.300 0.129 0.000 2.165 99 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 99 Y C 2.936 178.887 175.900 0.086 0.000 1.155 99 Y CA 1.979 60.187 58.100 0.180 0.000 1.164 99 Y CB -0.320 38.233 38.460 0.156 0.000 0.978 99 Y HN 0.325 nan 8.280 nan 0.000 0.513 100 S N -1.053 114.789 115.700 0.237 0.000 2.382 100 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 100 S C 1.961 176.564 174.600 0.005 0.000 1.027 100 S CA 1.389 59.664 58.200 0.125 0.000 0.991 100 S CB -0.681 62.587 63.200 0.112 0.000 0.823 100 S HN 0.331 nan 8.310 nan 0.000 0.469 101 V N 1.603 121.505 119.914 -0.019 0.000 2.323 101 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 101 V C 2.235 178.255 176.094 -0.124 0.000 1.041 101 V CA 1.253 63.514 62.300 -0.066 0.000 1.025 101 V CB -0.499 31.282 31.823 -0.070 0.000 0.656 101 V HN 0.422 nan 8.190 nan 0.000 0.451 102 I N 0.074 120.534 120.570 -0.183 0.000 2.454 102 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 102 I C 2.577 178.568 176.117 -0.210 0.000 1.156 102 I CA 1.104 62.254 61.300 -0.250 0.000 1.433 102 I CB -1.164 36.602 38.000 -0.390 0.000 1.082 102 I HN 0.179 nan 8.210 nan 0.000 0.432 103 S N 0.469 116.031 115.700 -0.230 0.000 2.370 103 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 103 S C 2.228 176.771 174.600 -0.095 0.000 1.033 103 S CA 1.414 59.510 58.200 -0.174 0.000 1.011 103 S CB -0.273 62.853 63.200 -0.122 0.000 0.852 103 S HN 0.562 nan 8.310 nan 0.000 0.457 104 A N 0.718 123.490 122.820 -0.080 0.000 1.897 104 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 104 A C 2.299 179.844 177.584 -0.066 0.000 1.181 104 A CA 1.280 53.282 52.037 -0.058 0.000 0.620 104 A CB -0.834 18.136 19.000 -0.049 0.000 0.821 104 A HN 0.337 nan 8.150 nan 0.000 0.443 105 V N 0.661 120.522 119.914 -0.089 0.000 2.252 105 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 105 V C 2.374 178.425 176.094 -0.071 0.000 1.056 105 V CA 2.678 64.925 62.300 -0.089 0.000 1.022 105 V CB -0.885 30.866 31.823 -0.120 0.000 0.641 105 V HN 0.741 nan 8.190 nan 0.000 0.445 106 D N -0.462 119.892 120.400 -0.077 0.000 2.116 106 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 106 D C 2.177 178.455 176.300 -0.037 0.000 0.998 106 D CA 2.095 56.062 54.000 -0.055 0.000 0.836 106 D CB -0.189 40.573 40.800 -0.063 0.000 0.951 106 D HN 0.415 nan 8.370 nan 0.000 0.449 107 T N -0.204 114.328 114.554 -0.037 0.000 2.684 107 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 107 T C 1.858 176.545 174.700 -0.021 0.000 1.036 107 T CA 1.557 63.643 62.100 -0.023 0.000 1.148 107 T CB -0.214 68.642 68.868 -0.021 0.000 0.863 107 T HN 0.202 nan 8.240 nan 0.000 0.436 108 K N 0.570 120.951 120.400 -0.030 0.000 2.097 108 K HA 0.071 4.391 4.320 -0.000 0.000 0.206 108 K C 2.235 178.819 176.600 -0.027 0.000 1.049 108 K CA 0.880 57.148 56.287 -0.031 0.000 0.933 108 K CB -0.286 32.187 32.500 -0.044 0.000 0.717 108 K HN 0.266 nan 8.250 nan 0.000 0.442 109 L N 0.460 121.667 121.223 -0.027 0.000 2.056 109 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 109 L C 2.550 179.421 176.870 0.003 0.000 1.078 109 L CA 1.012 55.844 54.840 -0.014 0.000 0.749 109 L CB -0.559 41.491 42.059 -0.016 0.000 0.901 109 L HN 0.214 nan 8.230 nan 0.000 0.433 110 A N -0.886 121.934 122.820 -0.001 0.000 1.948 110 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 110 A C 2.547 180.139 177.584 0.012 0.000 1.177 110 A CA 2.333 54.374 52.037 0.007 0.000 0.636 110 A CB -0.682 18.319 19.000 0.002 0.000 0.815 110 A HN 0.410 nan 8.150 nan 0.000 0.449 111 S N -0.987 114.719 115.700 0.009 0.000 2.377 111 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 111 S C 1.957 176.574 174.600 0.029 0.000 1.030 111 S CA 0.938 59.146 58.200 0.014 0.000 0.970 111 S CB -0.434 62.769 63.200 0.005 0.000 0.830 111 S HN 0.487 nan 8.310 nan 0.000 0.473 112 L N 1.354 122.594 121.223 0.029 0.000 1.990 112 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 112 L C 2.713 179.638 176.870 0.092 0.000 1.072 112 L CA 1.970 56.849 54.840 0.066 0.000 0.755 112 L CB -0.655 41.428 42.059 0.041 0.000 0.889 112 L HN 0.488 nan 8.230 nan 0.000 0.432 113 E N -0.299 119.939 120.200 0.063 0.000 2.233 113 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 113 E C 1.850 178.478 176.600 0.047 0.000 1.004 113 E CA 1.309 57.742 56.400 0.055 0.000 0.819 113 E CB 0.108 29.829 29.700 0.036 0.000 0.738 113 E HN 0.400 nan 8.360 nan 0.000 0.478 114 K N 0.377 120.804 120.400 0.043 0.000 2.393 114 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 114 K C 0.368 176.991 176.600 0.038 0.000 1.026 114 K CA -0.105 56.202 56.287 0.033 0.000 1.064 114 K CB 0.326 32.841 32.500 0.025 0.000 0.833 114 K HN -0.169 nan 8.250 nan 0.000 0.521 115 K N 1.534 121.970 120.400 0.059 0.000 2.436 115 K HA -0.006 4.314 4.320 -0.000 0.000 0.275 115 K C -0.348 176.271 176.600 0.032 0.000 0.999 115 K CA -0.056 56.268 56.287 0.061 0.000 0.980 115 K CB 0.758 33.329 32.500 0.117 0.000 0.919 115 K HN -0.087 nan 8.250 nan 0.000 0.484 116 V N 2.043 121.970 119.914 0.020 0.000 2.607 116 V HA 0.604 4.724 4.120 -0.000 0.000 0.289 116 V C 0.900 176.985 176.094 -0.015 0.000 1.053 116 V CA 0.501 62.803 62.300 0.002 0.000 0.996 116 V CB 0.618 32.443 31.823 0.004 0.000 0.995 116 V HN 0.987 nan 8.190 nan 0.000 0.476 117 G N 4.181 112.963 108.800 -0.029 0.000 2.179 117 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 117 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 117 G C -0.032 174.816 174.900 -0.086 0.000 0.977 117 G CA 0.216 45.288 45.100 -0.046 0.000 0.641 117 G HN 0.878 nan 8.290 nan 0.000 0.533 118 I N 2.246 122.752 120.570 -0.106 0.000 2.634 118 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 118 I C 1.516 177.552 176.117 -0.136 0.000 1.124 118 I CA -0.403 60.784 61.300 -0.189 0.000 1.417 118 I CB 0.754 38.628 38.000 -0.209 0.000 1.396 118 I HN 0.448 nan 8.210 nan 0.000 0.571 119 S N 4.267 119.872 115.700 -0.158 0.000 2.572 119 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 119 S C 0.873 175.427 174.600 -0.076 0.000 1.341 119 S CA -0.695 57.444 58.200 -0.102 0.000 1.043 119 S CB 0.958 64.099 63.200 -0.100 0.000 0.887 119 S HN 0.537 nan 8.310 nan 0.000 0.516 120 D N 1.785 122.156 120.400 -0.048 0.000 2.126 120 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 120 D C 1.466 177.750 176.300 -0.026 0.000 1.001 120 D CA 2.105 56.087 54.000 -0.030 0.000 0.841 120 D CB -0.619 40.168 40.800 -0.022 0.000 0.949 120 D HN 0.915 nan 8.370 nan 0.000 0.446 121 D N 0.354 120.736 120.400 -0.030 0.000 2.160 121 D HA -0.196 4.444 4.640 -0.000 0.000 0.189 121 D C 2.279 178.569 176.300 -0.016 0.000 1.003 121 D CA 1.275 55.262 54.000 -0.022 0.000 0.846 121 D CB -0.359 40.425 40.800 -0.027 0.000 0.949 121 D HN 0.143 nan 8.370 nan 0.000 0.446 122 L N -0.400 120.797 121.223 -0.043 0.000 2.083 122 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 122 L C 2.674 179.557 176.870 0.022 0.000 1.083 122 L CA 0.878 55.702 54.840 -0.026 0.000 0.752 122 L CB -0.404 41.554 42.059 -0.169 0.000 0.899 122 L HN 0.114 nan 8.230 nan 0.000 0.433 123 K N 0.115 120.511 120.400 -0.006 0.000 2.057 123 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 123 K C 2.014 178.633 176.600 0.031 0.000 1.049 123 K CA 1.466 57.766 56.287 0.021 0.000 0.931 123 K CB -0.474 32.026 32.500 0.001 0.000 0.714 123 K HN 0.402 nan 8.250 nan 0.000 0.440 124 G N 2.068 110.880 108.800 0.019 0.000 2.446 124 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 124 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 124 G C 1.509 176.428 174.900 0.031 0.000 1.168 124 G CA 0.634 45.747 45.100 0.021 0.000 0.771 124 G HN 0.236 nan 8.290 nan 0.000 0.551 125 K N 0.117 120.541 120.400 0.039 0.000 2.103 125 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 125 K C 2.442 179.078 176.600 0.061 0.000 1.048 125 K CA 0.752 57.069 56.287 0.051 0.000 0.930 125 K CB -0.360 32.179 32.500 0.064 0.000 0.716 125 K HN 0.383 nan 8.250 nan 0.000 0.444 126 I N 1.128 121.747 120.570 0.081 0.000 2.202 126 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 126 I C 2.197 178.343 176.117 0.048 0.000 1.091 126 I CA 1.384 62.731 61.300 0.078 0.000 1.368 126 I CB -0.355 37.712 38.000 0.111 0.000 1.058 126 I HN 0.144 nan 8.210 nan 0.000 0.410 127 T N -0.267 114.311 114.554 0.041 0.000 2.720 127 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 127 T C 1.851 176.567 174.700 0.026 0.000 1.037 127 T CA 2.002 64.120 62.100 0.030 0.000 1.144 127 T CB -0.509 68.374 68.868 0.025 0.000 0.864 127 T HN 0.378 nan 8.240 nan 0.000 0.444 128 T N 2.061 116.631 114.554 0.027 0.000 2.699 128 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 128 T C 2.181 176.896 174.700 0.024 0.000 1.036 128 T CA 1.220 63.335 62.100 0.025 0.000 1.147 128 T CB -0.631 68.252 68.868 0.025 0.000 0.862 128 T HN 0.211 nan 8.240 nan 0.000 0.446 129 V N 1.435 121.363 119.914 0.024 0.000 2.270 129 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 129 V C 2.470 178.570 176.094 0.009 0.000 1.043 129 V CA 1.874 64.183 62.300 0.015 0.000 1.014 129 V CB -0.586 31.244 31.823 0.012 0.000 0.645 129 V HN 0.369 nan 8.190 nan 0.000 0.447 130 K N 0.726 121.133 120.400 0.012 0.000 2.057 130 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 130 K C 1.956 178.565 176.600 0.014 0.000 1.049 130 K CA 1.805 58.097 56.287 0.008 0.000 0.931 130 K CB -0.331 32.176 32.500 0.012 0.000 0.714 130 K HN 0.428 nan 8.250 nan 0.000 0.440 131 N N 0.626 119.338 118.700 0.019 0.000 2.036 131 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 131 N C 1.662 177.191 175.510 0.031 0.000 1.037 131 N CA 1.822 54.886 53.050 0.024 0.000 0.855 131 N CB -0.728 37.773 38.487 0.023 0.000 1.033 131 N HN 0.373 nan 8.380 nan 0.000 0.423 132 A N 0.429 123.268 122.820 0.031 0.000 1.933 132 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 132 A C 2.432 180.051 177.584 0.058 0.000 1.175 132 A CA 2.150 54.213 52.037 0.044 0.000 0.628 132 A CB -0.812 18.207 19.000 0.032 0.000 0.814 132 A HN 0.490 nan 8.150 nan 0.000 0.444 133 S N -0.962 114.754 115.700 0.027 0.000 2.357 133 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 133 S C 1.908 176.540 174.600 0.054 0.000 1.031 133 S CA 1.897 60.108 58.200 0.018 0.000 0.982 133 S CB -1.239 61.939 63.200 -0.037 0.000 0.853 133 S HN 0.448 nan 8.310 nan 0.000 0.458 134 T N 2.199 116.774 114.554 0.034 0.000 2.699 134 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 134 T C 2.108 176.844 174.700 0.061 0.000 1.036 134 T CA 1.727 63.849 62.100 0.036 0.000 1.147 134 T CB -0.916 67.967 68.868 0.025 0.000 0.862 134 T HN 0.592 nan 8.240 nan 0.000 0.446 135 S N 0.502 116.243 115.700 0.068 0.000 2.365 135 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 135 S C 1.767 176.419 174.600 0.085 0.000 1.039 135 S CA 1.510 59.750 58.200 0.067 0.000 1.033 135 S CB -0.657 62.581 63.200 0.065 0.000 0.887 135 S HN 0.501 nan 8.310 nan 0.000 0.447 136 F N 1.807 121.751 119.950 -0.010 0.000 2.069 136 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 136 F C 1.913 177.722 175.800 0.016 0.000 1.113 136 F CA 1.835 59.833 58.000 -0.005 0.000 1.214 136 F CB -0.383 38.600 39.000 -0.030 0.000 0.978 136 F HN 0.214 nan 8.300 nan 0.000 0.474 137 L N -0.485 120.839 121.223 0.167 0.000 2.046 137 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 137 L C 2.376 179.323 176.870 0.128 0.000 1.077 137 L CA 1.831 56.728 54.840 0.094 0.000 0.747 137 L CB -1.286 40.742 42.059 -0.051 0.000 0.896 137 L HN 0.155 nan 8.230 nan 0.000 0.432 138 T N -0.819 113.770 114.554 0.058 0.000 2.720 138 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 138 T C 1.967 176.659 174.700 -0.013 0.000 1.037 138 T CA 1.389 63.511 62.100 0.036 0.000 1.144 138 T CB -0.108 68.775 68.868 0.026 0.000 0.864 138 T HN 0.049 nan 8.240 nan 0.000 0.444 139 K N 1.533 121.886 120.400 -0.077 0.000 2.002 139 K HA 0.114 4.434 4.320 -0.000 0.000 0.209 139 K C 2.362 178.868 176.600 -0.157 0.000 1.048 139 K CA 1.405 57.615 56.287 -0.128 0.000 0.930 139 K CB -0.970 31.424 32.500 -0.178 0.000 0.714 139 K HN 0.270 nan 8.250 nan 0.000 0.438 140 A N 1.024 123.698 122.820 -0.243 0.000 1.873 140 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 140 A C 2.034 179.566 177.584 -0.087 0.000 1.193 140 A CA 2.208 54.139 52.037 -0.176 0.000 0.629 140 A CB -0.585 18.362 19.000 -0.087 0.000 0.826 140 A HN 0.346 nan 8.150 nan 0.000 0.447 141 K N -0.083 120.308 120.400 -0.015 0.000 2.074 141 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 141 K C 2.403 178.970 176.600 -0.054 0.000 1.048 141 K CA 1.768 58.026 56.287 -0.049 0.000 0.926 141 K CB -0.262 32.255 32.500 0.028 0.000 0.713 141 K HN 0.669 nan 8.250 nan 0.000 0.444 142 S N 0.562 116.237 115.700 -0.043 0.000 2.474 142 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 142 S C 1.328 175.898 174.600 -0.049 0.000 0.997 142 S CA 0.904 59.080 58.200 -0.040 0.000 0.949 142 S CB 0.126 63.306 63.200 -0.033 0.000 0.766 142 S HN 0.040 nan 8.310 nan 0.000 0.517 143 K N 1.587 121.948 120.400 -0.065 0.000 2.493 143 K HA 0.232 4.552 4.320 -0.000 0.000 0.207 143 K C 1.566 178.128 176.600 -0.064 0.000 1.033 143 K CA 0.443 56.693 56.287 -0.062 0.000 1.161 143 K CB -0.684 31.773 32.500 -0.071 0.000 0.873 143 K HN 0.487 nan 8.250 nan 0.000 0.491 144 T N 0.927 115.439 114.554 -0.070 0.000 2.620 144 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 144 T C 1.828 176.494 174.700 -0.057 0.000 1.044 144 T CA 2.223 64.278 62.100 -0.076 0.000 1.161 144 T CB 0.036 68.859 68.868 -0.075 0.000 0.862 144 T HN 0.334 nan 8.240 nan 0.000 0.438 145 A N 0.992 123.786 122.820 -0.044 0.000 2.032 145 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 145 A C 2.171 179.737 177.584 -0.031 0.000 1.165 145 A CA 2.204 54.221 52.037 -0.034 0.000 0.645 145 A CB -0.587 18.397 19.000 -0.028 0.000 0.807 145 A HN 0.684 nan 8.150 nan 0.000 0.453 146 D N -0.883 119.497 120.400 -0.033 0.000 2.277 146 D HA 0.105 4.745 4.640 -0.000 0.000 0.209 146 D C 1.653 177.936 176.300 -0.028 0.000 0.970 146 D CA 0.704 54.687 54.000 -0.028 0.000 0.874 146 D CB 0.057 40.840 40.800 -0.027 0.000 0.982 146 D HN 0.465 nan 8.370 nan 0.000 0.504 147 L N -0.305 120.896 121.223 -0.038 0.000 2.638 147 L HA 0.283 4.623 4.340 -0.000 0.000 0.232 147 L C 1.971 178.817 176.870 -0.040 0.000 1.099 147 L CA 0.262 55.081 54.840 -0.035 0.000 0.883 147 L CB 0.575 42.608 42.059 -0.042 0.000 1.136 147 L HN -0.041 nan 8.230 nan 0.000 0.492 148 G N 0.473 109.244 108.800 -0.048 0.000 3.159 148 G HA2 0.040 4.000 3.960 -0.000 0.000 0.232 148 G HA3 0.040 4.000 3.960 -0.000 0.000 0.232 148 G C 0.536 175.415 174.900 -0.035 0.000 1.116 148 G CA -0.274 44.796 45.100 -0.050 0.000 0.767 148 G HN 0.288 nan 8.290 nan 0.000 0.547 149 K N 0.448 120.831 120.400 -0.028 0.000 2.219 149 K HA 0.239 4.559 4.320 -0.000 0.000 0.258 149 K C 0.075 176.665 176.600 -0.016 0.000 1.008 149 K CA -0.252 56.023 56.287 -0.021 0.000 0.928 149 K CB 1.078 33.567 32.500 -0.018 0.000 0.983 149 K HN -0.240 nan 8.250 nan 0.000 0.484 150 D N 0.261 120.653 120.400 -0.014 0.000 2.239 150 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 150 D C -0.247 176.048 176.300 -0.008 0.000 0.993 150 D CA 1.694 55.688 54.000 -0.010 0.000 0.874 150 D CB -0.133 40.662 40.800 -0.009 0.000 0.922 150 D HN 0.712 nan 8.370 nan 0.000 0.464 151 D N -0.289 120.106 120.400 -0.008 0.000 2.364 151 D HA 0.117 4.757 4.640 -0.000 0.000 0.251 151 D C -1.277 175.020 176.300 -0.005 0.000 1.282 151 D CA -0.423 53.574 54.000 -0.005 0.000 0.927 151 D CB 0.862 41.660 40.800 -0.004 0.000 1.267 151 D HN -0.332 nan 8.370 nan 0.000 0.531 152 V N 4.829 124.741 119.914 -0.004 0.000 2.405 152 V HA 0.175 4.295 4.120 -0.000 0.000 0.264 152 V C 1.056 177.151 176.094 0.001 0.000 1.048 152 V CA -0.421 61.878 62.300 -0.003 0.000 0.966 152 V CB 0.640 32.462 31.823 -0.002 0.000 1.015 152 V HN 0.348 nan 8.190 nan 0.000 0.477 153 K N 3.228 123.628 120.400 0.000 0.000 2.440 153 K HA 0.001 4.321 4.320 -0.000 0.000 0.270 153 K C 0.820 177.423 176.600 0.005 0.000 0.980 153 K CA -0.235 56.053 56.287 0.002 0.000 0.953 153 K CB 0.574 33.074 32.500 0.001 0.000 0.925 153 K HN 0.597 nan 8.250 nan 0.000 0.497 154 D N 1.880 122.283 120.400 0.006 0.000 2.160 154 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 154 D C 1.725 178.031 176.300 0.010 0.000 1.003 154 D CA 2.098 56.103 54.000 0.009 0.000 0.846 154 D CB -0.324 40.481 40.800 0.007 0.000 0.949 154 D HN 0.672 nan 8.370 nan 0.000 0.446 155 A N 1.197 124.021 122.820 0.008 0.000 1.903 155 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 155 A C 1.875 179.464 177.584 0.009 0.000 1.191 155 A CA 2.330 54.372 52.037 0.008 0.000 0.638 155 A CB -0.611 18.392 19.000 0.005 0.000 0.823 155 A HN 0.139 nan 8.150 nan 0.000 0.451 156 D N -0.446 119.959 120.400 0.007 0.000 2.149 156 D HA 0.050 4.690 4.640 -0.000 0.000 0.201 156 D C 2.268 178.576 176.300 0.013 0.000 0.972 156 D CA 1.262 55.266 54.000 0.006 0.000 0.835 156 D CB -0.438 40.362 40.800 -0.000 0.000 0.966 156 D HN 0.444 nan 8.370 nan 0.000 0.476 157 A N 1.563 124.393 122.820 0.017 0.000 1.908 157 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 157 A C 2.077 179.684 177.584 0.037 0.000 1.181 157 A CA 1.489 53.543 52.037 0.028 0.000 0.627 157 A CB -0.426 18.589 19.000 0.025 0.000 0.818 157 A HN 0.137 nan 8.150 nan 0.000 0.445 158 K N -0.623 119.795 120.400 0.030 0.000 2.103 158 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 158 K C 2.082 178.706 176.600 0.039 0.000 1.048 158 K CA 1.756 58.063 56.287 0.033 0.000 0.930 158 K CB -0.431 32.083 32.500 0.023 0.000 0.716 158 K HN 0.749 nan 8.250 nan 0.000 0.444 159 T N -1.829 112.743 114.554 0.030 0.000 3.072 159 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 159 T C 1.728 176.449 174.700 0.036 0.000 1.127 159 T CA 0.804 62.920 62.100 0.027 0.000 1.107 159 T CB 0.123 68.998 68.868 0.012 0.000 0.910 159 T HN 0.157 nan 8.240 nan 0.000 0.513 160 A N 1.908 124.759 122.820 0.053 0.000 1.920 160 A HA 0.530 4.850 4.320 -0.000 0.000 0.209 160 A C 2.044 179.754 177.584 0.209 0.000 1.229 160 A CA 0.651 52.736 52.037 0.080 0.000 0.671 160 A CB -0.077 18.960 19.000 0.061 0.000 0.886 160 A HN 0.784 nan 8.150 nan 0.000 0.461 161 I N -4.246 116.423 120.570 0.164 0.000 4.338 161 I HA 0.361 4.531 4.170 -0.000 0.000 0.329 161 I C -0.458 175.708 176.117 0.082 0.000 1.378 161 I CA -0.205 61.194 61.300 0.165 0.000 1.170 161 I CB 0.897 38.983 38.000 0.144 0.000 1.206 161 I HN -0.039 nan 8.210 nan 0.000 0.432 162 D N 2.440 122.880 120.400 0.068 0.000 2.427 162 D HA 0.275 4.915 4.640 -0.000 0.000 0.226 162 D C 1.266 177.588 176.300 0.037 0.000 1.076 162 D CA -0.608 53.415 54.000 0.039 0.000 0.849 162 D CB 1.156 41.974 40.800 0.031 0.000 1.052 162 D HN 0.417 nan 8.370 nan 0.000 0.515 163 I N 1.595 122.181 120.570 0.026 0.000 2.530 163 I HA -0.064 4.106 4.170 -0.000 0.000 0.257 163 I C 1.579 177.708 176.117 0.020 0.000 1.179 163 I CA 1.138 62.452 61.300 0.023 0.000 1.440 163 I CB -0.163 37.843 38.000 0.009 0.000 1.087 163 I HN 0.279 nan 8.210 nan 0.000 0.440 164 A N 0.708 123.538 122.820 0.016 0.000 2.337 164 A HA 0.022 4.342 4.320 -0.000 0.000 0.227 164 A C 0.813 178.407 177.584 0.015 0.000 1.259 164 A CA -0.188 51.857 52.037 0.014 0.000 0.870 164 A CB -0.737 18.269 19.000 0.010 0.000 0.927 164 A HN 0.568 nan 8.150 nan 0.000 0.497 165 D N 1.159 121.571 120.400 0.020 0.000 2.434 165 D HA -0.031 4.609 4.640 -0.000 0.000 0.252 165 D C 1.114 177.424 176.300 0.016 0.000 1.185 165 D CA 1.119 55.130 54.000 0.019 0.000 0.886 165 D CB 0.925 41.740 40.800 0.025 0.000 1.148 165 D HN 0.282 nan 8.370 nan 0.000 0.483 166 T N 0.819 115.381 114.554 0.013 0.000 3.113 166 T HA 0.187 4.537 4.350 -0.000 0.000 0.256 166 T C 1.156 175.863 174.700 0.010 0.000 1.131 166 T CA 0.115 62.221 62.100 0.011 0.000 1.074 166 T CB 0.277 69.150 68.868 0.009 0.000 0.944 166 T HN 0.346 nan 8.240 nan 0.000 0.516 167 G N 1.144 109.951 108.800 0.011 0.000 2.494 167 G HA2 0.572 4.532 3.960 -0.000 0.000 0.270 167 G HA3 0.572 4.532 3.960 -0.000 0.000 0.270 167 G C 0.221 175.127 174.900 0.010 0.000 1.423 167 G CA -0.541 44.564 45.100 0.010 0.000 1.055 167 G HN 0.641 nan 8.290 nan 0.000 0.536 168 A N -1.173 121.652 122.820 0.009 0.000 2.448 168 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 168 A C 0.373 177.964 177.584 0.012 0.000 1.080 168 A CA 0.116 52.158 52.037 0.009 0.000 0.779 168 A CB 0.271 19.274 19.000 0.005 0.000 1.026 168 A HN 0.455 nan 8.150 nan 0.000 0.499 169 K N 0.789 121.198 120.400 0.014 0.000 2.981 169 K HA 0.159 4.479 4.320 -0.000 0.000 0.213 169 K C -0.301 176.307 176.600 0.014 0.000 1.154 169 K CA 0.177 56.477 56.287 0.022 0.000 1.111 169 K CB 0.528 33.045 32.500 0.029 0.000 0.975 169 K HN 0.686 nan 8.250 nan 0.000 0.462 170 D N -0.101 120.301 120.400 0.003 0.000 2.340 170 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 170 D C 0.360 176.645 176.300 -0.026 0.000 1.081 170 D CA 0.013 54.007 54.000 -0.009 0.000 0.842 170 D CB 0.365 41.160 40.800 -0.007 0.000 0.934 170 D HN 0.049 nan 8.370 nan 0.000 0.511 171 K N -0.377 120.004 120.400 -0.032 0.000 2.619 171 K HA 0.398 4.718 4.320 -0.000 0.000 0.201 171 K C 0.528 177.054 176.600 -0.124 0.000 1.090 171 K CA 0.151 56.399 56.287 -0.066 0.000 1.063 171 K CB 1.598 34.072 32.500 -0.044 0.000 0.810 171 K HN 0.176 nan 8.250 nan 0.000 0.506 172 G N 0.356 109.087 108.800 -0.116 0.000 3.006 172 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.195 172 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.195 172 G C 1.071 176.052 174.900 0.135 0.000 1.034 172 G CA 0.064 45.049 45.100 -0.192 0.000 0.807 172 G HN 0.218 nan 8.290 nan 0.000 0.469 173 A N 0.729 123.622 122.820 0.121 0.000 1.908 173 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 173 A C 1.980 179.635 177.584 0.118 0.000 1.181 173 A CA 2.375 54.495 52.037 0.140 0.000 0.627 173 A CB -0.451 18.599 19.000 0.082 0.000 0.818 173 A HN 0.391 nan 8.150 nan 0.000 0.445 174 E N -0.140 120.108 120.200 0.081 0.000 2.038 174 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 174 E C 2.009 178.664 176.600 0.092 0.000 1.000 174 E CA 1.805 58.244 56.400 0.065 0.000 0.803 174 E CB -0.288 29.436 29.700 0.040 0.000 0.750 174 E HN 0.687 nan 8.360 nan 0.000 0.448 175 E N 0.666 120.941 120.200 0.125 0.000 2.085 175 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 175 E C 2.008 178.741 176.600 0.221 0.000 0.994 175 E CA 0.560 57.066 56.400 0.176 0.000 0.801 175 E CB -0.311 29.509 29.700 0.199 0.000 0.743 175 E HN 0.081 nan 8.360 nan 0.000 0.453 176 L N 0.272 121.674 121.223 0.298 0.000 2.083 176 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 176 L C 1.851 178.743 176.870 0.037 0.000 1.083 176 L CA 1.450 56.353 54.840 0.105 0.000 0.752 176 L CB -0.223 41.888 42.059 0.087 0.000 0.899 176 L HN 0.144 nan 8.230 nan 0.000 0.433 177 I N -0.764 119.841 120.570 0.059 0.000 2.226 177 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 177 I C 2.464 178.600 176.117 0.030 0.000 1.100 177 I CA 1.357 62.677 61.300 0.034 0.000 1.374 177 I CB -0.411 37.610 38.000 0.035 0.000 1.057 177 I HN 0.144 nan 8.210 nan 0.000 0.413 178 K N 0.388 120.813 120.400 0.043 0.000 2.063 178 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 178 K C 2.109 178.726 176.600 0.028 0.000 1.048 178 K CA 1.444 57.753 56.287 0.037 0.000 0.928 178 K CB -0.276 32.251 32.500 0.045 0.000 0.713 178 K HN 0.149 nan 8.250 nan 0.000 0.442 179 L N 1.481 122.717 121.223 0.022 0.000 2.083 179 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 179 L C 1.594 178.458 176.870 -0.010 0.000 1.083 179 L CA 1.706 56.543 54.840 -0.005 0.000 0.752 179 L CB -0.415 41.617 42.059 -0.044 0.000 0.899 179 L HN 0.209 nan 8.230 nan 0.000 0.433 180 N N -0.872 117.820 118.700 -0.013 0.000 2.120 180 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 180 N C 1.589 177.123 175.510 0.041 0.000 1.024 180 N CA 2.092 55.144 53.050 0.002 0.000 0.852 180 N CB -0.274 38.207 38.487 -0.010 0.000 1.003 180 N HN 0.473 nan 8.380 nan 0.000 0.424 181 T N 1.271 115.843 114.554 0.031 0.000 2.737 181 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 181 T C 2.116 176.836 174.700 0.033 0.000 1.038 181 T CA 1.228 63.347 62.100 0.033 0.000 1.144 181 T CB -0.301 68.582 68.868 0.026 0.000 0.866 181 T HN 0.298 nan 8.240 nan 0.000 0.434 182 A N 1.267 124.105 122.820 0.030 0.000 1.858 182 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 182 A C 2.296 179.901 177.584 0.036 0.000 1.190 182 A CA 1.481 53.535 52.037 0.029 0.000 0.617 182 A CB -0.829 18.186 19.000 0.024 0.000 0.827 182 A HN 0.450 nan 8.150 nan 0.000 0.443 183 I N -0.003 120.595 120.570 0.046 0.000 2.394 183 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 183 I C 1.458 177.624 176.117 0.081 0.000 1.136 183 I CA 1.717 63.059 61.300 0.071 0.000 1.425 183 I CB -0.268 37.787 38.000 0.090 0.000 1.079 183 I HN 0.260 nan 8.210 nan 0.000 0.425 184 D N 1.085 121.537 120.400 0.087 0.000 2.123 184 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 184 D C 2.273 178.561 176.300 -0.020 0.000 0.992 184 D CA 1.610 55.614 54.000 0.006 0.000 0.833 184 D CB -0.388 40.430 40.800 0.030 0.000 0.954 184 D HN 0.495 nan 8.370 nan 0.000 0.455 185 A N 1.001 123.826 122.820 0.009 0.000 1.883 185 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 185 A C 2.212 179.807 177.584 0.018 0.000 1.186 185 A CA 1.242 53.285 52.037 0.011 0.000 0.624 185 A CB -0.855 18.157 19.000 0.019 0.000 0.822 185 A HN 0.239 nan 8.150 nan 0.000 0.444 186 L N -0.940 120.300 121.223 0.029 0.000 2.046 186 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 186 L C 2.279 179.170 176.870 0.035 0.000 1.077 186 L CA 2.030 56.901 54.840 0.052 0.000 0.747 186 L CB -0.608 41.483 42.059 0.053 0.000 0.896 186 L HN 0.364 nan 8.230 nan 0.000 0.432 187 L N -1.062 120.148 121.223 -0.022 0.000 2.017 187 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 187 L C 2.378 179.220 176.870 -0.046 0.000 1.073 187 L CA 2.362 57.160 54.840 -0.070 0.000 0.745 187 L CB -1.033 40.909 42.059 -0.195 0.000 0.894 187 L HN 0.319 nan 8.230 nan 0.000 0.432 188 T N -0.966 113.560 114.554 -0.046 0.000 2.665 188 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 188 T C 1.994 176.697 174.700 0.005 0.000 1.035 188 T CA 1.846 63.930 62.100 -0.028 0.000 1.151 188 T CB -0.357 68.497 68.868 -0.023 0.000 0.862 188 T HN 0.411 nan 8.240 nan 0.000 0.438 189 S N 1.047 116.763 115.700 0.027 0.000 2.368 189 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 189 S C 2.542 177.190 174.600 0.081 0.000 1.030 189 S CA 1.007 59.236 58.200 0.048 0.000 0.999 189 S CB -0.525 62.712 63.200 0.062 0.000 0.844 189 S HN 0.599 nan 8.310 nan 0.000 0.459 190 A N 1.319 124.219 122.820 0.134 0.000 1.930 190 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 190 A C 1.992 179.646 177.584 0.115 0.000 1.175 190 A CA 1.271 53.440 52.037 0.220 0.000 0.627 190 A CB -0.440 18.710 19.000 0.250 0.000 0.815 190 A HN 0.520 nan 8.150 nan 0.000 0.443 191 E N -0.357 119.873 120.200 0.050 0.000 2.107 191 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 191 E C 2.294 178.906 176.600 0.020 0.000 0.982 191 E CA 0.709 57.122 56.400 0.021 0.000 0.809 191 E CB -0.228 29.466 29.700 -0.011 0.000 0.756 191 E HN 0.610 nan 8.360 nan 0.000 0.459 192 A N 1.492 124.323 122.820 0.019 0.000 1.902 192 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 192 A C 2.373 179.965 177.584 0.014 0.000 1.181 192 A CA 1.718 53.762 52.037 0.012 0.000 0.623 192 A CB -0.577 18.428 19.000 0.008 0.000 0.818 192 A HN 0.298 nan 8.150 nan 0.000 0.443 193 A N -0.601 122.234 122.820 0.025 0.000 1.930 193 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 193 A C 2.219 179.815 177.584 0.021 0.000 1.175 193 A CA 1.676 53.723 52.037 0.017 0.000 0.627 193 A CB -0.849 18.158 19.000 0.012 0.000 0.815 193 A HN 0.373 nan 8.150 nan 0.000 0.443 194 V N -0.238 119.697 119.914 0.034 0.000 2.261 194 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 194 V C 2.745 178.848 176.094 0.015 0.000 1.047 194 V CA 2.539 64.856 62.300 0.028 0.000 1.015 194 V CB -1.436 30.406 31.823 0.031 0.000 0.642 194 V HN 0.593 nan 8.190 nan 0.000 0.446 195 T N 0.599 115.160 114.554 0.011 0.000 2.665 195 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 195 T C 2.051 176.753 174.700 0.003 0.000 1.035 195 T CA 1.907 64.010 62.100 0.005 0.000 1.151 195 T CB -0.537 68.333 68.868 0.003 0.000 0.862 195 T HN 0.586 nan 8.240 nan 0.000 0.438 196 A N 1.287 124.108 122.820 0.003 0.000 1.933 196 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 196 A C 2.620 180.204 177.584 -0.001 0.000 1.175 196 A CA 1.842 53.879 52.037 -0.001 0.000 0.628 196 A CB -1.022 17.976 19.000 -0.003 0.000 0.814 196 A HN 0.526 nan 8.150 nan 0.000 0.444 197 A N -0.317 122.504 122.820 0.001 0.000 1.969 197 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 197 A C 2.085 179.671 177.584 0.002 0.000 1.169 197 A CA 1.342 53.379 52.037 0.001 0.000 0.635 197 A CB -0.495 18.507 19.000 0.004 0.000 0.810 197 A HN 0.499 nan 8.150 nan 0.000 0.445 198 I N -0.319 120.253 120.570 0.004 0.000 2.233 198 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 198 I C 2.204 178.322 176.117 0.001 0.000 1.093 198 I CA 0.980 62.282 61.300 0.003 0.000 1.380 198 I CB -0.382 37.620 38.000 0.004 0.000 1.067 198 I HN 0.273 nan 8.210 nan 0.000 0.413 199 N N 1.225 119.925 118.700 0.000 0.000 2.142 199 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 199 N C 1.906 177.415 175.510 -0.001 0.000 1.023 199 N CA 1.553 54.602 53.050 -0.001 0.000 0.852 199 N CB -0.309 38.178 38.487 -0.001 0.000 0.998 199 N HN 0.306 nan 8.380 nan 0.000 0.424 200 A N 1.626 124.445 122.820 -0.002 0.000 2.032 200 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 200 A C 1.450 179.032 177.584 -0.002 0.000 1.165 200 A CA 0.420 52.456 52.037 -0.003 0.000 0.645 200 A CB -0.705 18.293 19.000 -0.004 0.000 0.807 200 A HN 0.342 nan 8.150 nan 0.000 0.453 201 L N 0.000 121.222 121.223 -0.001 0.000 2.949 201 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 201 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 201 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502