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 2gmy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTRINYAKA SPEAFKAVMA LENYVQSSGL EHRFIHLIKL RASIINGCAF DATA SEQUENCE CVDMHVKESR HDGLSEQWIN LMSVWRESPV YTEQERALLG WVDAVTKIAE DATA SEQUENCE TGAPDDAFET LRAHFSDEEI VKITVAIGAI NTWNRIAVGF RSQHPV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 0.369 120.774 120.400 0.010 0.000 2.305 2 K HA 0.202 4.544 4.320 0.036 0.000 0.199 2 K C -0.275 176.343 176.600 0.031 0.000 1.047 2 K CA 1.066 57.364 56.287 0.019 0.000 0.976 2 K CB -0.108 32.401 32.500 0.016 0.000 0.765 2 K HN 0.611 nan 8.250 nan 0.000 0.474 3 T N 1.239 115.810 114.554 0.028 0.000 2.851 3 T HA 0.152 4.524 4.350 0.036 0.000 0.298 3 T C 0.941 175.661 174.700 0.033 0.000 0.977 3 T CA -0.165 61.959 62.100 0.040 0.000 1.126 3 T CB 1.474 70.357 68.868 0.026 0.000 0.916 3 T HN 0.136 nan 8.240 nan 0.000 0.529 4 R N 1.887 122.424 120.500 0.061 0.000 2.066 4 R HA 0.272 4.634 4.340 0.036 0.000 0.224 4 R C 0.350 176.627 176.300 -0.038 0.000 1.122 4 R CA 0.865 56.987 56.100 0.037 0.000 0.974 4 R CB 0.165 30.525 30.300 0.100 0.000 0.871 4 R HN 0.542 nan 8.270 nan 0.000 0.435 5 I N 0.698 121.224 120.570 -0.073 0.000 2.607 5 I HA 0.116 4.308 4.170 0.036 0.000 0.290 5 I C -1.003 175.052 176.117 -0.103 0.000 1.129 5 I CA -0.983 60.192 61.300 -0.209 0.000 1.042 5 I CB 2.136 39.768 38.000 -0.614 0.000 1.242 5 I HN -0.010 nan 8.210 nan 0.000 0.421 6 N N 5.396 124.021 118.700 -0.125 0.000 2.508 6 N HA 0.032 4.794 4.740 0.036 0.000 0.253 6 N C 0.573 175.964 175.510 -0.199 0.000 1.145 6 N CA -0.034 52.914 53.050 -0.171 0.000 0.973 6 N CB 0.278 38.666 38.487 -0.165 0.000 1.305 6 N HN 0.573 nan 8.380 nan 0.000 0.506 7 Y N 2.014 122.250 120.300 -0.106 0.000 2.293 7 Y HA 0.115 4.687 4.550 0.036 0.000 0.291 7 Y C 1.927 177.811 175.900 -0.026 0.000 1.137 7 Y CA 0.852 58.917 58.100 -0.058 0.000 1.202 7 Y CB -0.571 38.001 38.460 0.186 0.000 0.990 7 Y HN 0.383 nan 8.280 nan 0.000 0.537 8 A N 1.016 123.539 122.820 -0.495 0.000 1.968 8 A HA -0.118 4.224 4.320 0.036 0.000 0.217 8 A C 2.302 179.734 177.584 -0.253 0.000 1.169 8 A CA 1.587 53.322 52.037 -0.503 0.000 0.638 8 A CB -0.577 17.761 19.000 -1.104 0.000 0.812 8 A HN 0.521 nan 8.150 nan 0.000 0.446 9 K N -0.489 119.774 120.400 -0.230 0.000 2.076 9 K HA 0.106 4.448 4.320 0.036 0.000 0.204 9 K C 2.100 178.653 176.600 -0.077 0.000 1.051 9 K CA 0.918 57.123 56.287 -0.136 0.000 0.949 9 K CB -0.230 32.188 32.500 -0.137 0.000 0.726 9 K HN 0.329 nan 8.250 nan 0.000 0.443 10 A N -0.030 122.746 122.820 -0.073 0.000 1.929 10 A HA -0.022 4.320 4.320 0.036 0.000 0.216 10 A C 1.163 178.746 177.584 -0.003 0.000 1.176 10 A CA 1.346 53.353 52.037 -0.049 0.000 0.628 10 A CB -0.026 18.922 19.000 -0.086 0.000 0.816 10 A HN 0.225 nan 8.150 nan 0.000 0.444 11 S N -1.117 114.609 115.700 0.043 0.000 2.381 11 S HA 0.472 4.964 4.470 0.036 0.000 0.193 11 S C -2.401 172.283 174.600 0.140 0.000 1.287 11 S CA -1.106 57.143 58.200 0.083 0.000 1.199 11 S CB 0.939 64.196 63.200 0.095 0.000 1.214 11 S HN 0.023 nan 8.310 nan 0.000 0.444 12 P HA -0.113 nan 4.420 nan 0.000 0.216 12 P C 0.939 178.365 177.300 0.210 0.000 1.150 12 P CA 1.268 64.463 63.100 0.158 0.000 0.843 12 P CB 0.231 31.986 31.700 0.092 0.000 0.787 13 E N -0.395 119.888 120.200 0.138 0.000 2.072 13 E HA -0.116 4.256 4.350 0.036 0.000 0.191 13 E C 2.163 178.832 176.600 0.115 0.000 0.985 13 E CA 1.476 57.942 56.400 0.110 0.000 0.801 13 E CB -1.041 28.701 29.700 0.070 0.000 0.750 13 E HN 0.148 nan 8.360 nan 0.000 0.452 14 A N 0.458 123.358 122.820 0.134 0.000 1.898 14 A HA -0.160 4.182 4.320 0.036 0.000 0.216 14 A C 2.065 179.743 177.584 0.158 0.000 1.181 14 A CA 1.163 53.272 52.037 0.119 0.000 0.620 14 A CB -0.775 18.304 19.000 0.131 0.000 0.819 14 A HN 0.339 nan 8.150 nan 0.000 0.442 15 F N 0.959 120.991 119.950 0.137 0.000 2.095 15 F HA -0.171 4.378 4.527 0.036 0.000 0.298 15 F C 2.098 177.995 175.800 0.163 0.000 1.104 15 F CA 2.211 60.336 58.000 0.209 0.000 1.232 15 F CB -0.229 38.924 39.000 0.255 0.000 0.987 15 F HN 0.134 nan 8.300 nan 0.000 0.475 16 K N 0.148 120.600 120.400 0.086 0.000 2.097 16 K HA -0.125 4.216 4.320 0.036 0.000 0.206 16 K C 2.303 178.859 176.600 -0.074 0.000 1.049 16 K CA 1.158 57.433 56.287 -0.021 0.000 0.933 16 K CB -0.533 32.023 32.500 0.093 0.000 0.717 16 K HN 0.370 nan 8.250 nan 0.000 0.442 17 A N 0.948 123.738 122.820 -0.049 0.000 1.898 17 A HA -0.110 4.231 4.320 0.036 0.000 0.216 17 A C 2.354 179.856 177.584 -0.137 0.000 1.181 17 A CA 1.346 53.342 52.037 -0.067 0.000 0.620 17 A CB -0.548 18.424 19.000 -0.047 0.000 0.819 17 A HN 0.070 nan 8.150 nan 0.000 0.442 18 V N -0.796 118.977 119.914 -0.236 0.000 2.427 18 V HA -0.238 3.904 4.120 0.036 0.000 0.248 18 V C 2.529 178.457 176.094 -0.277 0.000 1.051 18 V CA 2.140 64.192 62.300 -0.413 0.000 1.048 18 V CB -0.631 30.733 31.823 -0.764 0.000 0.666 18 V HN 0.600 nan 8.190 nan 0.000 0.456 19 M N 0.794 120.267 119.600 -0.212 0.000 2.213 19 M HA -0.062 4.440 4.480 0.036 0.000 0.263 19 M C 2.049 178.375 176.300 0.045 0.000 1.062 19 M CA 1.918 57.215 55.300 -0.004 0.000 1.105 19 M CB -0.725 31.750 32.600 -0.208 0.000 1.385 19 M HN 0.285 nan 8.290 nan 0.000 0.417 20 A N -0.405 122.412 122.820 -0.005 0.000 1.902 20 A HA -0.148 4.194 4.320 0.036 0.000 0.217 20 A C 2.095 179.727 177.584 0.080 0.000 1.181 20 A CA 1.774 53.834 52.037 0.037 0.000 0.623 20 A CB -1.087 17.922 19.000 0.014 0.000 0.818 20 A HN 0.536 nan 8.150 nan 0.000 0.443 21 L N -0.138 121.112 121.223 0.046 0.000 2.056 21 L HA -0.107 4.254 4.340 0.036 0.000 0.207 21 L C 2.252 179.232 176.870 0.182 0.000 1.078 21 L CA 2.712 57.606 54.840 0.090 0.000 0.749 21 L CB -0.649 41.405 42.059 -0.007 0.000 0.901 21 L HN 0.483 nan 8.230 nan 0.000 0.433 22 E N -0.014 120.309 120.200 0.205 0.000 2.058 22 E HA -0.250 4.122 4.350 0.036 0.000 0.194 22 E C 1.969 178.683 176.600 0.191 0.000 0.997 22 E CA 1.790 58.369 56.400 0.299 0.000 0.801 22 E CB -0.308 29.691 29.700 0.499 0.000 0.746 22 E HN 0.518 nan 8.360 nan 0.000 0.450 23 N N -0.563 118.233 118.700 0.159 0.000 2.166 23 N HA -0.188 4.574 4.740 0.036 0.000 0.186 23 N C 1.627 177.188 175.510 0.086 0.000 1.019 23 N CA 1.300 54.416 53.050 0.110 0.000 0.856 23 N CB -0.595 37.951 38.487 0.099 0.000 0.993 23 N HN 0.335 nan 8.380 nan 0.000 0.426 24 Y N 1.980 122.311 120.300 0.052 0.000 2.097 24 Y HA -0.199 4.372 4.550 0.036 0.000 0.282 24 Y C 2.236 178.159 175.900 0.039 0.000 1.152 24 Y CA 1.314 59.436 58.100 0.038 0.000 1.136 24 Y CB -0.568 37.906 38.460 0.024 0.000 0.975 24 Y HN -0.191 nan 8.280 nan 0.000 0.498 25 V N 0.913 120.747 119.914 -0.134 0.000 2.287 25 V HA -0.343 3.799 4.120 0.036 0.000 0.248 25 V C 2.468 178.427 176.094 -0.225 0.000 1.053 25 V CA 2.232 64.418 62.300 -0.189 0.000 1.027 25 V CB -0.763 31.093 31.823 0.055 0.000 0.646 25 V HN 0.450 nan 8.190 nan 0.000 0.447 26 Q N 0.350 120.093 119.800 -0.094 0.000 2.135 26 Q HA -0.158 4.204 4.340 0.036 0.000 0.204 26 Q C 2.456 178.408 176.000 -0.079 0.000 0.981 26 Q CA 2.084 57.873 55.803 -0.023 0.000 0.856 26 Q CB -0.554 28.219 28.738 0.059 0.000 0.902 26 Q HN 0.809 nan 8.270 nan 0.000 0.425 27 S N -0.490 115.108 115.700 -0.170 0.000 2.575 27 S HA 0.010 4.501 4.470 0.036 0.000 0.215 27 S C 1.797 176.234 174.600 -0.272 0.000 0.966 27 S CA 0.570 58.674 58.200 -0.161 0.000 0.911 27 S CB 0.009 63.150 63.200 -0.098 0.000 0.780 27 S HN 0.311 nan 8.310 nan 0.000 0.514 28 S N 0.845 116.276 115.700 -0.448 0.000 2.447 28 S HA 0.274 4.765 4.470 0.036 0.000 0.233 28 S C 1.836 176.319 174.600 -0.196 0.000 1.006 28 S CA 1.023 58.935 58.200 -0.480 0.000 0.957 28 S CB -0.934 61.928 63.200 -0.565 0.000 0.773 28 S HN 1.528 nan 8.310 nan 0.000 0.507 29 G N 0.513 109.204 108.800 -0.180 0.000 2.213 29 G HA2 -0.193 3.789 3.960 0.036 0.000 0.226 29 G HA3 -0.193 3.789 3.960 0.036 0.000 0.226 29 G C -0.003 174.837 174.900 -0.099 0.000 0.992 29 G CA -0.009 45.024 45.100 -0.111 0.000 0.632 29 G HN 0.514 nan 8.290 nan 0.000 0.511 30 L N 1.632 122.786 121.223 -0.114 0.000 2.485 30 L HA 0.214 4.576 4.340 0.036 0.000 0.275 30 L C 1.040 177.819 176.870 -0.151 0.000 1.207 30 L CA -0.072 54.744 54.840 -0.040 0.000 0.855 30 L CB 0.354 42.402 42.059 -0.018 0.000 1.114 30 L HN 0.277 nan 8.230 nan 0.000 0.485 31 E N 1.711 121.888 120.200 -0.038 0.000 2.529 31 E HA -0.109 4.263 4.350 0.036 0.000 0.259 31 E C 0.516 176.953 176.600 -0.273 0.000 0.966 31 E CA 0.133 56.411 56.400 -0.203 0.000 0.937 31 E CB 0.528 30.012 29.700 -0.359 0.000 0.923 31 E HN 0.485 nan 8.360 nan 0.000 0.468 32 H N 2.113 121.067 119.070 -0.194 0.000 2.422 32 H HA -0.134 4.443 4.556 0.036 0.000 0.298 32 H C 2.180 177.307 175.328 -0.334 0.000 1.098 32 H CA 1.542 57.419 56.048 -0.285 0.000 1.315 32 H CB 0.136 29.751 29.762 -0.245 0.000 1.382 32 H HN 0.439 nan 8.280 nan 0.000 0.523 33 R N 0.129 120.539 120.500 -0.150 0.000 2.103 33 R HA -0.182 4.180 4.340 0.036 0.000 0.242 33 R C 1.161 177.519 176.300 0.097 0.000 1.142 33 R CA 1.756 57.787 56.100 -0.115 0.000 0.960 33 R CB -0.179 29.908 30.300 -0.355 0.000 0.858 33 R HN 0.245 nan 8.270 nan 0.000 0.439 34 F N 0.449 120.460 119.950 0.102 0.000 2.234 34 F HA 0.012 4.559 4.527 0.032 0.000 0.296 34 F C 2.135 177.951 175.800 0.027 0.000 1.089 34 F CA 0.365 58.425 58.000 0.098 0.000 1.343 34 F CB -0.511 38.531 39.000 0.069 0.000 1.040 34 F HN -0.020 nan 8.300 nan 0.000 0.498 35 I N -0.586 120.043 120.570 0.099 0.000 2.179 35 I HA -0.326 3.866 4.170 0.036 0.000 0.242 35 I C 2.643 178.771 176.117 0.019 0.000 1.088 35 I CA 1.286 62.575 61.300 -0.018 0.000 1.357 35 I CB -0.593 37.325 38.000 -0.136 0.000 1.051 35 I HN 0.148 nan 8.210 nan 0.000 0.409 36 H N 0.457 119.621 119.070 0.157 0.000 2.352 36 H HA -0.188 4.389 4.556 0.035 0.000 0.299 36 H C 2.237 177.721 175.328 0.260 0.000 1.097 36 H CA 1.632 57.796 56.048 0.194 0.000 1.311 36 H CB -0.578 29.328 29.762 0.240 0.000 1.377 36 H HN 0.347 nan 8.280 nan 0.000 0.504 37 L N 0.360 121.883 121.223 0.499 0.000 2.017 37 L HA -0.145 4.216 4.340 0.036 0.000 0.208 37 L C 2.329 179.218 176.870 0.033 0.000 1.073 37 L CA 1.178 56.172 54.840 0.258 0.000 0.745 37 L CB -0.380 41.863 42.059 0.306 0.000 0.894 37 L HN 0.084 nan 8.230 nan 0.000 0.432 38 I N 0.016 120.611 120.570 0.041 0.000 2.163 38 I HA -0.354 3.838 4.170 0.036 0.000 0.243 38 I C 2.559 178.648 176.117 -0.045 0.000 1.085 38 I CA 1.698 62.980 61.300 -0.030 0.000 1.347 38 I CB -0.311 37.679 38.000 -0.017 0.000 1.044 38 I HN 0.248 nan 8.210 nan 0.000 0.408 39 K N 0.057 120.414 120.400 -0.072 0.000 2.057 39 K HA -0.179 4.163 4.320 0.036 0.000 0.206 39 K C 2.063 178.615 176.600 -0.080 0.000 1.050 39 K CA 1.175 57.344 56.287 -0.197 0.000 0.935 39 K CB -0.284 31.828 32.500 -0.647 0.000 0.715 39 K HN 0.121 nan 8.250 nan 0.000 0.439 40 L N 1.419 122.642 121.223 0.000 0.000 2.027 40 L HA -0.118 4.244 4.340 0.036 0.000 0.206 40 L C 2.342 179.221 176.870 0.014 0.000 1.074 40 L CA 1.686 56.570 54.840 0.074 0.000 0.745 40 L CB -0.453 41.672 42.059 0.110 0.000 0.898 40 L HN -0.048 nan 8.230 nan 0.000 0.433 41 R N 0.221 120.686 120.500 -0.059 0.000 2.073 41 R HA -0.051 4.311 4.340 0.036 0.000 0.234 41 R C 2.144 178.427 176.300 -0.029 0.000 1.134 41 R CA 1.851 57.900 56.100 -0.085 0.000 0.952 41 R CB -1.031 29.148 30.300 -0.201 0.000 0.850 41 R HN 0.469 nan 8.270 nan 0.000 0.433 42 A N -0.500 122.305 122.820 -0.026 0.000 1.933 42 A HA -0.109 4.232 4.320 0.036 0.000 0.218 42 A C 2.232 179.838 177.584 0.037 0.000 1.175 42 A CA 1.903 53.938 52.037 -0.003 0.000 0.628 42 A CB -0.705 18.291 19.000 -0.007 0.000 0.814 42 A HN 0.448 nan 8.150 nan 0.000 0.444 43 S N -0.095 115.647 115.700 0.071 0.000 2.382 43 S HA -0.114 4.378 4.470 0.036 0.000 0.228 43 S C 1.787 176.436 174.600 0.081 0.000 1.027 43 S CA 1.449 59.715 58.200 0.110 0.000 0.991 43 S CB -0.486 62.822 63.200 0.181 0.000 0.823 43 S HN 0.552 nan 8.310 nan 0.000 0.469 44 I N 1.397 122.005 120.570 0.062 0.000 2.142 44 I HA -0.195 3.997 4.170 0.036 0.000 0.240 44 I C 2.080 178.225 176.117 0.046 0.000 1.078 44 I CA 1.241 62.572 61.300 0.052 0.000 1.343 44 I CB -0.439 37.588 38.000 0.045 0.000 1.046 44 I HN 0.236 nan 8.210 nan 0.000 0.405 45 I N 0.939 121.533 120.570 0.040 0.000 2.151 45 I HA -0.334 3.858 4.170 0.036 0.000 0.243 45 I C 1.726 177.859 176.117 0.028 0.000 1.080 45 I CA 1.468 62.787 61.300 0.032 0.000 1.339 45 I CB -0.529 37.484 38.000 0.022 0.000 1.039 45 I HN 0.330 nan 8.210 nan 0.000 0.409 46 N N 0.804 119.524 118.700 0.033 0.000 2.461 46 N HA 0.018 4.780 4.740 0.036 0.000 0.188 46 N C 1.276 176.811 175.510 0.042 0.000 1.134 46 N CA 1.015 54.084 53.050 0.031 0.000 0.878 46 N CB 0.394 38.901 38.487 0.034 0.000 0.972 46 N HN 0.500 nan 8.380 nan 0.000 0.456 47 G N 0.572 109.402 108.800 0.051 0.000 2.160 47 G HA2 -0.290 3.692 3.960 0.036 0.000 0.251 47 G HA3 -0.290 3.692 3.960 0.036 0.000 0.251 47 G C 0.166 175.114 174.900 0.080 0.000 1.008 47 G CA 0.289 45.424 45.100 0.057 0.000 0.724 47 G HN 0.477 nan 8.290 nan 0.000 0.514 48 C N 1.532 120.890 119.300 0.097 0.000 2.158 48 C HA 0.704 5.186 4.460 0.036 0.000 0.350 48 C C 2.136 177.219 174.990 0.155 0.000 1.064 48 C CA 0.328 59.429 59.018 0.139 0.000 1.507 48 C CB -0.936 26.900 27.740 0.160 0.000 1.934 48 C HN 0.989 nan 8.230 nan 0.000 0.479 49 A N 4.262 127.185 122.820 0.173 0.000 1.933 49 A HA -0.101 4.241 4.320 0.036 0.000 0.218 49 A C 1.748 179.449 177.584 0.194 0.000 1.175 49 A CA 1.431 53.573 52.037 0.174 0.000 0.628 49 A CB -0.666 18.484 19.000 0.250 0.000 0.814 49 A HN 0.888 nan 8.150 nan 0.000 0.444 50 F N 0.369 120.407 119.950 0.147 0.000 2.095 50 F HA -0.277 4.272 4.527 0.036 0.000 0.298 50 F C 2.415 178.210 175.800 -0.007 0.000 1.104 50 F CA 2.078 60.155 58.000 0.127 0.000 1.232 50 F CB -0.462 38.621 39.000 0.138 0.000 0.987 50 F HN 0.305 nan 8.300 nan 0.000 0.475 51 C N -1.014 118.374 119.300 0.147 0.000 2.475 51 C HA -0.031 4.451 4.460 0.036 0.000 0.279 51 C C 2.804 177.736 174.990 -0.097 0.000 1.322 51 C CA 0.662 59.664 59.018 -0.026 0.000 1.734 51 C CB -0.911 26.973 27.740 0.239 0.000 2.005 51 C HN 0.390 nan 8.230 nan 0.000 0.495 52 V N 1.511 121.429 119.914 0.008 0.000 2.282 52 V HA -0.286 3.856 4.120 0.036 0.000 0.249 52 V C 2.196 178.209 176.094 -0.135 0.000 1.057 52 V CA 2.701 64.997 62.300 -0.005 0.000 1.032 52 V CB -0.790 31.039 31.823 0.010 0.000 0.645 52 V HN 0.546 nan 8.190 nan 0.000 0.447 53 D N -0.743 119.484 120.400 -0.288 0.000 2.104 53 D HA -0.267 4.395 4.640 0.036 0.000 0.194 53 D C 2.202 178.293 176.300 -0.348 0.000 0.994 53 D CA 2.106 55.856 54.000 -0.417 0.000 0.830 53 D CB -0.170 40.153 40.800 -0.795 0.000 0.959 53 D HN 0.385 nan 8.370 nan 0.000 0.452 54 M N -0.721 118.602 119.600 -0.462 0.000 2.086 54 M HA -0.186 4.315 4.480 0.036 0.000 0.261 54 M C 1.669 177.761 176.300 -0.346 0.000 1.067 54 M CA 1.560 56.565 55.300 -0.491 0.000 1.116 54 M CB -0.146 32.014 32.600 -0.734 0.000 1.348 54 M HN 0.199 nan 8.290 nan 0.000 0.407 55 H N -0.797 118.224 119.070 -0.081 0.000 2.502 55 H HA 0.018 4.596 4.556 0.037 0.000 0.283 55 H C 2.290 177.618 175.328 -0.002 0.000 1.015 55 H CA 1.292 57.339 56.048 -0.001 0.000 1.298 55 H CB -0.572 29.225 29.762 0.058 0.000 1.411 55 H HN 0.303 nan 8.280 nan 0.000 0.556 56 V N 1.296 121.242 119.914 0.053 0.000 2.295 56 V HA -0.235 3.907 4.120 0.036 0.000 0.246 56 V C 2.288 178.376 176.094 -0.011 0.000 1.049 56 V CA 1.720 64.042 62.300 0.036 0.000 1.024 56 V CB -0.244 31.576 31.823 -0.005 0.000 0.648 56 V HN 0.313 nan 8.190 nan 0.000 0.447 57 K N -0.211 120.155 120.400 -0.057 0.000 2.057 57 K HA -0.189 4.152 4.320 0.036 0.000 0.207 57 K C 2.143 178.714 176.600 -0.048 0.000 1.049 57 K CA 1.706 57.956 56.287 -0.062 0.000 0.931 57 K CB -0.185 32.255 32.500 -0.100 0.000 0.714 57 K HN 0.555 nan 8.250 nan 0.000 0.440 58 E N 0.257 120.427 120.200 -0.050 0.000 2.072 58 E HA -0.128 4.244 4.350 0.036 0.000 0.191 58 E C 2.116 178.550 176.600 -0.277 0.000 0.985 58 E CA 1.135 57.506 56.400 -0.049 0.000 0.801 58 E CB 0.036 29.794 29.700 0.096 0.000 0.750 58 E HN 0.145 nan 8.360 nan 0.000 0.452 59 S N 0.679 116.154 115.700 -0.375 0.000 2.359 59 S HA -0.201 4.291 4.470 0.036 0.000 0.224 59 S C 1.911 176.351 174.600 -0.266 0.000 1.035 59 S CA 1.184 59.084 58.200 -0.501 0.000 1.018 59 S CB -0.206 62.935 63.200 -0.098 0.000 0.876 59 S HN 0.219 nan 8.310 nan 0.000 0.448 60 R N 0.251 120.683 120.500 -0.113 0.000 2.081 60 R HA -0.181 4.181 4.340 0.036 0.000 0.235 60 R C 2.284 178.547 176.300 -0.060 0.000 1.131 60 R CA 1.796 57.857 56.100 -0.065 0.000 0.960 60 R CB -0.418 29.871 30.300 -0.019 0.000 0.856 60 R HN 0.513 nan 8.270 nan 0.000 0.436 61 H N 0.275 119.270 119.070 -0.126 0.000 2.387 61 H HA -0.097 4.481 4.556 0.036 0.000 0.299 61 H C 0.857 176.121 175.328 -0.107 0.000 1.099 61 H CA 2.103 58.090 56.048 -0.101 0.000 1.315 61 H CB -0.070 29.642 29.762 -0.085 0.000 1.380 61 H HN 0.232 nan 8.280 nan 0.000 0.513 62 D N -0.994 119.294 120.400 -0.187 0.000 2.328 62 D HA 0.145 4.807 4.640 0.036 0.000 0.226 62 D C 1.223 177.396 176.300 -0.213 0.000 1.066 62 D CA 0.883 54.763 54.000 -0.200 0.000 0.861 62 D CB -0.024 40.753 40.800 -0.039 0.000 0.912 62 D HN 0.653 nan 8.370 nan 0.000 0.521 63 G N 0.453 109.126 108.800 -0.212 0.000 2.141 63 G HA2 -0.282 3.699 3.960 0.036 0.000 0.242 63 G HA3 -0.282 3.699 3.960 0.036 0.000 0.242 63 G C 0.255 175.029 174.900 -0.210 0.000 0.982 63 G CA -0.209 44.780 45.100 -0.185 0.000 0.662 63 G HN 0.330 nan 8.290 nan 0.000 0.527 64 L N 1.940 122.994 121.223 -0.281 0.000 2.426 64 L HA 0.463 4.824 4.340 0.036 0.000 0.271 64 L C 1.604 178.382 176.870 -0.152 0.000 1.169 64 L CA 0.226 54.838 54.840 -0.380 0.000 0.836 64 L CB 1.042 42.673 42.059 -0.714 0.000 1.112 64 L HN 0.479 nan 8.230 nan 0.000 0.465 65 S N 1.550 117.202 115.700 -0.080 0.000 2.584 65 S HA 0.063 4.554 4.470 0.036 0.000 0.270 65 S C 0.942 175.613 174.600 0.119 0.000 1.346 65 S CA -0.657 57.560 58.200 0.029 0.000 1.018 65 S CB 1.007 64.235 63.200 0.047 0.000 0.899 65 S HN 0.602 nan 8.310 nan 0.000 0.542 66 E N 1.557 121.806 120.200 0.081 0.000 2.110 66 E HA -0.163 4.209 4.350 0.036 0.000 0.193 66 E C 2.068 178.741 176.600 0.123 0.000 0.988 66 E CA 1.395 57.852 56.400 0.094 0.000 0.804 66 E CB -0.445 29.287 29.700 0.053 0.000 0.745 66 E HN 0.810 nan 8.360 nan 0.000 0.458 67 Q N -0.710 119.155 119.800 0.108 0.000 2.050 67 Q HA -0.170 4.191 4.340 0.036 0.000 0.202 67 Q C 2.008 178.094 176.000 0.144 0.000 0.980 67 Q CA 1.364 57.222 55.803 0.091 0.000 0.840 67 Q CB -0.323 28.439 28.738 0.040 0.000 0.898 67 Q HN 0.354 nan 8.270 nan 0.000 0.424 68 W N 1.077 122.369 121.300 -0.014 0.000 2.338 68 W HA -0.216 4.463 4.660 0.031 0.000 0.304 68 W C 1.615 178.249 176.519 0.192 0.000 1.212 68 W CA 1.456 58.835 57.345 0.057 0.000 1.264 68 W CB -0.063 29.435 29.460 0.064 0.000 1.142 68 W HN 0.064 nan 8.180 nan 0.000 0.512 69 I N 0.173 121.026 120.570 0.470 0.000 2.233 69 I HA -0.281 3.910 4.170 0.036 0.000 0.243 69 I C 1.788 178.001 176.117 0.159 0.000 1.093 69 I CA 1.775 63.270 61.300 0.326 0.000 1.380 69 I CB -0.756 37.407 38.000 0.271 0.000 1.067 69 I HN -0.041 nan 8.210 nan 0.000 0.413 70 N N 0.290 119.073 118.700 0.138 0.000 2.331 70 N HA -0.083 4.679 4.740 0.036 0.000 0.180 70 N C 1.173 176.742 175.510 0.098 0.000 1.019 70 N CA 0.732 53.840 53.050 0.096 0.000 0.881 70 N CB 0.113 38.646 38.487 0.076 0.000 0.972 70 N HN 0.108 nan 8.380 nan 0.000 0.435 71 L N -0.111 121.191 121.223 0.132 0.000 2.592 71 L HA 0.211 4.572 4.340 0.036 0.000 0.227 71 L C 1.569 178.584 176.870 0.241 0.000 1.127 71 L CA 0.493 55.436 54.840 0.172 0.000 0.884 71 L CB -0.288 41.863 42.059 0.155 0.000 1.065 71 L HN 0.210 nan 8.230 nan 0.000 0.457 72 M N -0.376 119.312 119.600 0.145 0.000 2.296 72 M HA -0.138 4.363 4.480 0.036 0.000 0.265 72 M C 2.377 178.726 176.300 0.082 0.000 1.064 72 M CA 1.447 56.752 55.300 0.007 0.000 1.109 72 M CB -0.294 32.216 32.600 -0.151 0.000 1.396 72 M HN 0.344 nan 8.290 nan 0.000 0.430 73 S N -1.035 114.716 115.700 0.086 0.000 2.474 73 S HA -0.015 4.477 4.470 0.036 0.000 0.235 73 S C 1.032 175.678 174.600 0.078 0.000 0.997 73 S CA 0.784 59.032 58.200 0.080 0.000 0.949 73 S CB -0.836 62.397 63.200 0.055 0.000 0.766 73 S HN 0.545 nan 8.310 nan 0.000 0.517 74 V N -1.873 118.093 119.914 0.088 0.000 2.872 74 V HA 0.386 4.528 4.120 0.036 0.000 0.367 74 V C 1.254 177.347 176.094 -0.002 0.000 1.343 74 V CA -0.834 61.467 62.300 0.002 0.000 1.219 74 V CB -1.390 30.437 31.823 0.006 0.000 1.308 74 V HN 0.656 nan 8.190 nan 0.000 0.610 75 W N 1.421 122.711 121.300 -0.015 0.000 2.350 75 W HA -0.114 4.560 4.660 0.023 0.000 0.289 75 W C 1.599 178.146 176.519 0.046 0.000 1.215 75 W CA 1.183 58.528 57.345 0.000 0.000 1.236 75 W CB -0.760 28.473 29.460 -0.378 0.000 1.130 75 W HN 0.327 nan 8.180 nan 0.000 0.541 76 R N 0.614 120.475 120.500 -1.065 0.000 2.127 76 R HA -0.131 4.231 4.340 0.036 0.000 0.238 76 R C 1.576 177.677 176.300 -0.332 0.000 1.134 76 R CA 1.514 57.003 56.100 -1.019 0.000 0.975 76 R CB -0.208 29.489 30.300 -1.005 0.000 0.865 76 R HN 0.105 nan 8.270 nan 0.000 0.447 77 E N 0.104 120.189 120.200 -0.193 0.000 2.476 77 E HA 0.079 4.450 4.350 0.036 0.000 0.196 77 E C -0.305 176.302 176.600 0.012 0.000 1.029 77 E CA 0.075 56.430 56.400 -0.075 0.000 0.896 77 E CB 0.831 30.484 29.700 -0.078 0.000 1.012 77 E HN -0.045 nan 8.360 nan 0.000 0.475 78 S N 1.905 117.661 115.700 0.093 0.000 2.437 78 S HA 0.312 4.803 4.470 0.036 0.000 0.305 78 S C -1.845 172.825 174.600 0.117 0.000 1.109 78 S CA -1.548 56.722 58.200 0.117 0.000 1.099 78 S CB 1.169 64.481 63.200 0.187 0.000 1.004 78 S HN -0.136 nan 8.310 nan 0.000 0.475 79 P HA 0.033 nan 4.420 nan 0.000 0.242 79 P C 1.339 178.624 177.300 -0.025 0.000 1.197 79 P CA 0.233 63.353 63.100 0.034 0.000 0.765 79 P CB -0.001 31.710 31.700 0.019 0.000 0.936 80 V N -0.920 118.898 119.914 -0.160 0.000 2.332 80 V HA -0.195 3.947 4.120 0.036 0.000 0.248 80 V C 1.072 176.972 176.094 -0.322 0.000 1.055 80 V CA 1.489 63.586 62.300 -0.339 0.000 1.038 80 V CB -1.258 30.179 31.823 -0.643 0.000 0.651 80 V HN 0.059 nan 8.190 nan 0.000 0.450 81 Y N 1.058 121.434 120.300 0.126 0.000 2.299 81 Y HA 0.405 4.973 4.550 0.030 0.000 0.326 81 Y C 1.164 177.138 175.900 0.123 0.000 1.164 81 Y CA -0.859 57.319 58.100 0.131 0.000 1.234 81 Y CB 0.136 38.647 38.460 0.084 0.000 1.219 81 Y HN 0.133 nan 8.280 nan 0.000 0.497 82 T N -1.264 113.455 114.554 0.275 0.000 2.813 82 T HA 0.058 4.430 4.350 0.036 0.000 0.297 82 T C 1.049 175.815 174.700 0.111 0.000 1.036 82 T CA -0.740 61.462 62.100 0.169 0.000 1.044 82 T CB 0.851 69.815 68.868 0.161 0.000 0.993 82 T HN 0.615 nan 8.240 nan 0.000 0.535 83 E N 0.223 120.452 120.200 0.048 0.000 2.118 83 E HA -0.201 4.171 4.350 0.036 0.000 0.195 83 E C 2.084 178.487 176.600 -0.327 0.000 0.992 83 E CA 1.454 57.831 56.400 -0.038 0.000 0.804 83 E CB -0.380 29.345 29.700 0.041 0.000 0.741 83 E HN 0.901 nan 8.360 nan 0.000 0.458 84 Q N 0.660 120.232 119.800 -0.380 0.000 2.079 84 Q HA -0.166 4.196 4.340 0.036 0.000 0.200 84 Q C 1.857 177.718 176.000 -0.231 0.000 0.974 84 Q CA 1.367 56.821 55.803 -0.581 0.000 0.840 84 Q CB 0.070 28.646 28.738 -0.270 0.000 0.898 84 Q HN 0.299 nan 8.270 nan 0.000 0.430 85 E N -0.011 120.183 120.200 -0.010 0.000 2.077 85 E HA -0.180 4.192 4.350 0.036 0.000 0.193 85 E C 2.163 178.663 176.600 -0.167 0.000 0.989 85 E CA 0.940 57.367 56.400 0.045 0.000 0.800 85 E CB 0.037 29.894 29.700 0.260 0.000 0.746 85 E HN 0.312 nan 8.360 nan 0.000 0.452 86 R N 0.389 120.824 120.500 -0.109 0.000 2.096 86 R HA -0.112 4.250 4.340 0.036 0.000 0.235 86 R C 2.371 178.572 176.300 -0.166 0.000 1.127 86 R CA 1.074 57.095 56.100 -0.131 0.000 0.968 86 R CB -0.303 30.094 30.300 0.163 0.000 0.861 86 R HN 0.105 nan 8.270 nan 0.000 0.440 87 A N 1.346 124.079 122.820 -0.145 0.000 1.877 87 A HA -0.168 4.174 4.320 0.036 0.000 0.216 87 A C 2.089 179.641 177.584 -0.054 0.000 1.186 87 A CA 1.115 53.114 52.037 -0.065 0.000 0.620 87 A CB -0.477 18.466 19.000 -0.095 0.000 0.822 87 A HN 0.227 nan 8.150 nan 0.000 0.443 88 L N -0.279 120.879 121.223 -0.108 0.000 2.017 88 L HA -0.084 4.278 4.340 0.036 0.000 0.208 88 L C 2.298 179.028 176.870 -0.233 0.000 1.073 88 L CA 1.677 56.410 54.840 -0.178 0.000 0.745 88 L CB -0.609 41.291 42.059 -0.265 0.000 0.894 88 L HN 0.394 nan 8.230 nan 0.000 0.432 89 L N -0.652 120.275 121.223 -0.494 0.000 2.046 89 L HA -0.141 4.221 4.340 0.036 0.000 0.208 89 L C 2.530 179.101 176.870 -0.498 0.000 1.077 89 L CA 1.352 55.680 54.840 -0.852 0.000 0.747 89 L CB -1.357 39.520 42.059 -1.971 0.000 0.896 89 L HN 0.461 nan 8.230 nan 0.000 0.432 90 G N -0.956 107.699 108.800 -0.242 0.000 2.442 90 G HA2 -0.308 3.674 3.960 0.036 0.000 0.219 90 G HA3 -0.308 3.674 3.960 0.036 0.000 0.219 90 G C 1.442 176.455 174.900 0.189 0.000 1.141 90 G CA 0.473 45.672 45.100 0.165 0.000 0.763 90 G HN 0.527 nan 8.290 nan 0.000 0.554 91 W N 0.725 121.978 121.300 -0.079 0.000 2.409 91 W HA -0.079 4.601 4.660 0.034 0.000 0.299 91 W C 2.259 178.735 176.519 -0.073 0.000 1.203 91 W CA 1.042 58.353 57.345 -0.056 0.000 1.298 91 W CB -0.047 29.360 29.460 -0.087 0.000 1.127 91 W HN 0.092 nan 8.180 nan 0.000 0.528 92 V N 1.426 121.311 119.914 -0.048 0.000 2.287 92 V HA -0.350 3.791 4.120 0.036 0.000 0.248 92 V C 1.899 177.906 176.094 -0.146 0.000 1.053 92 V CA 2.470 64.679 62.300 -0.151 0.000 1.027 92 V CB -1.085 30.641 31.823 -0.161 0.000 0.646 92 V HN 0.016 nan 8.190 nan 0.000 0.447 93 D N 0.378 120.738 120.400 -0.067 0.000 2.084 93 D HA -0.111 4.550 4.640 0.036 0.000 0.194 93 D C 2.233 178.497 176.300 -0.059 0.000 0.990 93 D CA 1.728 55.731 54.000 0.004 0.000 0.826 93 D CB -0.535 40.364 40.800 0.165 0.000 0.971 93 D HN 0.426 nan 8.370 nan 0.000 0.453 94 A N 0.398 123.165 122.820 -0.088 0.000 1.902 94 A HA -0.141 4.201 4.320 0.036 0.000 0.217 94 A C 2.457 179.867 177.584 -0.289 0.000 1.181 94 A CA 1.430 53.377 52.037 -0.149 0.000 0.623 94 A CB -0.700 18.235 19.000 -0.109 0.000 0.818 94 A HN 0.167 nan 8.150 nan 0.000 0.443 95 V N -0.683 118.942 119.914 -0.481 0.000 2.488 95 V HA -0.151 3.991 4.120 0.036 0.000 0.246 95 V C 2.640 178.569 176.094 -0.276 0.000 1.046 95 V CA 2.196 64.193 62.300 -0.505 0.000 1.053 95 V CB -1.111 30.251 31.823 -0.769 0.000 0.679 95 V HN 0.570 nan 8.190 nan 0.000 0.458 96 T N -0.218 114.210 114.554 -0.210 0.000 2.788 96 T HA -0.143 4.229 4.350 0.036 0.000 0.268 96 T C 1.228 175.870 174.700 -0.098 0.000 1.044 96 T CA 1.175 63.201 62.100 -0.123 0.000 1.139 96 T CB -0.168 68.651 68.868 -0.083 0.000 0.867 96 T HN 0.427 nan 8.240 nan 0.000 0.454 97 K N 0.863 121.204 120.400 -0.098 0.000 3.101 97 K HA 0.297 4.639 4.320 0.036 0.000 0.229 97 K C 0.922 177.471 176.600 -0.086 0.000 1.232 97 K CA -0.233 56.011 56.287 -0.071 0.000 1.210 97 K CB 0.107 32.580 32.500 -0.044 0.000 1.284 97 K HN 0.143 nan 8.250 nan 0.000 0.448 98 I N 1.653 122.157 120.570 -0.111 0.000 2.248 98 I HA -0.325 3.867 4.170 0.036 0.000 0.248 98 I C 2.058 178.129 176.117 -0.076 0.000 1.107 98 I CA 1.525 62.755 61.300 -0.116 0.000 1.373 98 I CB 0.083 38.006 38.000 -0.128 0.000 1.055 98 I HN 0.344 nan 8.210 nan 0.000 0.418 99 A N -0.622 122.161 122.820 -0.061 0.000 1.969 99 A HA -0.169 4.172 4.320 0.036 0.000 0.218 99 A C 2.212 179.775 177.584 -0.036 0.000 1.169 99 A CA 1.674 53.684 52.037 -0.045 0.000 0.635 99 A CB -0.548 18.429 19.000 -0.039 0.000 0.810 99 A HN 0.576 nan 8.150 nan 0.000 0.445 100 E N -0.953 119.225 120.200 -0.036 0.000 2.086 100 E HA -0.090 4.282 4.350 0.036 0.000 0.190 100 E C 2.214 178.800 176.600 -0.023 0.000 0.975 100 E CA 1.491 57.875 56.400 -0.026 0.000 0.813 100 E CB -0.159 29.528 29.700 -0.022 0.000 0.768 100 E HN 0.785 nan 8.360 nan 0.000 0.457 101 T N -2.915 111.620 114.554 -0.032 0.000 3.031 101 T HA 0.170 4.541 4.350 0.036 0.000 0.254 101 T C 1.708 176.395 174.700 -0.021 0.000 1.060 101 T CA 0.667 62.754 62.100 -0.023 0.000 1.135 101 T CB 0.349 69.199 68.868 -0.030 0.000 0.896 101 T HN 0.266 nan 8.240 nan 0.000 0.472 102 G N 1.991 110.767 108.800 -0.041 0.000 2.187 102 G HA2 0.051 4.033 3.960 0.036 0.000 0.261 102 G HA3 0.051 4.033 3.960 0.036 0.000 0.261 102 G C 0.616 175.496 174.900 -0.033 0.000 1.000 102 G CA 0.509 45.587 45.100 -0.037 0.000 0.718 102 G HN 1.875 nan 8.290 nan 0.000 0.519 103 A N -1.446 121.339 122.820 -0.058 0.000 2.237 103 A HA 0.133 4.475 4.320 0.036 0.000 0.281 103 A C -0.718 176.952 177.584 0.144 0.000 1.414 103 A CA 0.981 53.000 52.037 -0.031 0.000 0.733 103 A CB -1.469 17.453 19.000 -0.130 0.000 1.168 103 A HN 1.047 nan 8.150 nan 0.000 0.347 104 P HA 0.261 nan 4.420 nan 0.000 0.269 104 P C 0.814 178.253 177.300 0.232 0.000 1.215 104 P CA -0.253 62.940 63.100 0.154 0.000 0.780 104 P CB 0.528 32.302 31.700 0.124 0.000 0.898 105 D N 0.667 121.170 120.400 0.171 0.000 2.133 105 D HA -0.208 4.454 4.640 0.036 0.000 0.195 105 D C 1.419 177.847 176.300 0.214 0.000 0.997 105 D CA 1.653 55.769 54.000 0.194 0.000 0.840 105 D CB -0.565 40.309 40.800 0.124 0.000 0.947 105 D HN 0.585 nan 8.370 nan 0.000 0.452 106 D N 0.035 120.534 120.400 0.164 0.000 2.104 106 D HA -0.123 4.538 4.640 0.036 0.000 0.194 106 D C 1.930 178.331 176.300 0.168 0.000 0.994 106 D CA 1.859 55.942 54.000 0.139 0.000 0.830 106 D CB -0.050 40.818 40.800 0.112 0.000 0.959 106 D HN 0.119 nan 8.370 nan 0.000 0.452 107 A N -0.573 122.392 122.820 0.242 0.000 1.902 107 A HA -0.093 4.248 4.320 0.036 0.000 0.217 107 A C 2.140 179.892 177.584 0.280 0.000 1.181 107 A CA 1.228 53.457 52.037 0.320 0.000 0.623 107 A CB -1.152 18.114 19.000 0.444 0.000 0.818 107 A HN 0.457 nan 8.150 nan 0.000 0.443 108 F N 0.872 120.897 119.950 0.125 0.000 2.113 108 F HA -0.111 4.440 4.527 0.040 0.000 0.297 108 F C 2.259 177.952 175.800 -0.179 0.000 1.103 108 F CA 1.983 59.851 58.000 -0.220 0.000 1.248 108 F CB -0.097 38.841 39.000 -0.103 0.000 0.999 108 F HN 0.197 nan 8.300 nan 0.000 0.475 109 E N -0.147 120.002 120.200 -0.085 0.000 2.077 109 E HA -0.153 4.219 4.350 0.036 0.000 0.193 109 E C 2.264 178.764 176.600 -0.167 0.000 0.989 109 E CA 1.777 58.081 56.400 -0.160 0.000 0.800 109 E CB -0.930 28.773 29.700 0.006 0.000 0.746 109 E HN 0.383 nan 8.360 nan 0.000 0.452 110 T N 2.030 116.547 114.554 -0.061 0.000 2.746 110 T HA -0.159 4.213 4.350 0.036 0.000 0.267 110 T C 1.963 176.665 174.700 0.003 0.000 1.039 110 T CA 1.052 63.158 62.100 0.010 0.000 1.142 110 T CB -0.317 68.599 68.868 0.080 0.000 0.866 110 T HN 0.041 nan 8.240 nan 0.000 0.444 111 L N 1.086 122.225 121.223 -0.140 0.000 2.046 111 L HA -0.006 4.356 4.340 0.036 0.000 0.208 111 L C 2.522 179.277 176.870 -0.192 0.000 1.077 111 L CA 1.690 56.423 54.840 -0.178 0.000 0.747 111 L CB -0.366 41.369 42.059 -0.540 0.000 0.896 111 L HN 0.051 nan 8.230 nan 0.000 0.432 112 R N -0.734 119.494 120.500 -0.452 0.000 2.159 112 R HA -0.112 4.250 4.340 0.036 0.000 0.237 112 R C 2.060 178.212 176.300 -0.247 0.000 1.131 112 R CA 1.084 56.934 56.100 -0.416 0.000 0.982 112 R CB -0.467 29.498 30.300 -0.559 0.000 0.868 112 R HN 0.533 nan 8.270 nan 0.000 0.453 113 A N -0.423 122.262 122.820 -0.226 0.000 2.172 113 A HA -0.134 4.208 4.320 0.036 0.000 0.216 113 A C 0.905 178.164 177.584 -0.542 0.000 1.154 113 A CA 1.266 53.103 52.037 -0.333 0.000 0.701 113 A CB -0.207 18.592 19.000 -0.335 0.000 0.789 113 A HN 0.393 nan 8.150 nan 0.000 0.465 114 H N -3.896 115.035 119.070 -0.231 0.000 3.241 114 H HA 0.425 4.996 4.556 0.026 0.000 0.260 114 H C -0.852 174.010 175.328 -0.777 0.000 1.084 114 H CA -0.037 55.734 56.048 -0.461 0.000 1.203 114 H CB 0.664 30.116 29.762 -0.518 0.000 1.524 114 H HN 0.398 nan 8.280 nan 0.000 0.521 115 F N 0.434 120.316 119.950 -0.114 0.000 2.588 115 F HA 0.348 4.898 4.527 0.038 0.000 0.310 115 F C 0.226 175.942 175.800 -0.141 0.000 1.082 115 F CA -1.360 56.561 58.000 -0.132 0.000 0.929 115 F CB 1.574 40.462 39.000 -0.187 0.000 1.254 115 F HN -0.113 nan 8.300 nan 0.000 0.455 116 S N 0.106 115.863 115.700 0.095 0.000 2.600 116 S HA 0.124 4.615 4.470 0.036 0.000 0.265 116 S C 0.505 175.119 174.600 0.023 0.000 1.325 116 S CA -0.539 57.679 58.200 0.030 0.000 1.002 116 S CB 0.859 64.080 63.200 0.036 0.000 0.921 116 S HN 0.598 nan 8.310 nan 0.000 0.554 117 D N 0.723 121.127 120.400 0.006 0.000 2.123 117 D HA -0.128 4.533 4.640 0.036 0.000 0.196 117 D C 1.764 178.083 176.300 0.032 0.000 0.992 117 D CA 1.628 55.640 54.000 0.019 0.000 0.833 117 D CB -0.411 40.411 40.800 0.037 0.000 0.954 117 D HN 0.861 nan 8.370 nan 0.000 0.455 118 E N 0.709 120.932 120.200 0.038 0.000 2.058 118 E HA -0.223 4.149 4.350 0.036 0.000 0.194 118 E C 1.731 178.361 176.600 0.050 0.000 0.997 118 E CA 1.090 57.518 56.400 0.047 0.000 0.801 118 E CB 0.088 29.817 29.700 0.048 0.000 0.746 118 E HN 0.338 nan 8.360 nan 0.000 0.450 119 E N 0.212 120.445 120.200 0.055 0.000 2.110 119 E HA -0.176 4.196 4.350 0.036 0.000 0.193 119 E C 2.229 178.799 176.600 -0.049 0.000 0.988 119 E CA 1.128 57.556 56.400 0.046 0.000 0.804 119 E CB -0.095 29.702 29.700 0.161 0.000 0.745 119 E HN 0.381 nan 8.360 nan 0.000 0.458 120 I N 0.646 121.180 120.570 -0.060 0.000 2.286 120 I HA -0.258 3.934 4.170 0.036 0.000 0.248 120 I C 2.281 178.400 176.117 0.003 0.000 1.115 120 I CA 0.750 61.978 61.300 -0.120 0.000 1.392 120 I CB -0.171 37.744 38.000 -0.142 0.000 1.065 120 I HN 0.002 nan 8.210 nan 0.000 0.418 121 V N 0.898 120.838 119.914 0.043 0.000 2.343 121 V HA -0.282 3.860 4.120 0.036 0.000 0.247 121 V C 2.396 178.542 176.094 0.086 0.000 1.051 121 V CA 1.841 64.186 62.300 0.076 0.000 1.036 121 V CB -0.692 31.169 31.823 0.064 0.000 0.654 121 V HN 0.394 nan 8.190 nan 0.000 0.451 122 K N -0.159 120.291 120.400 0.083 0.000 2.057 122 K HA -0.104 4.237 4.320 0.036 0.000 0.207 122 K C 2.066 178.709 176.600 0.072 0.000 1.049 122 K CA 1.585 57.944 56.287 0.119 0.000 0.931 122 K CB -0.341 32.214 32.500 0.092 0.000 0.714 122 K HN 0.367 nan 8.250 nan 0.000 0.440 123 I N 0.951 121.520 120.570 -0.001 0.000 2.163 123 I HA -0.303 3.889 4.170 0.036 0.000 0.243 123 I C 2.147 178.309 176.117 0.075 0.000 1.085 123 I CA 1.433 62.714 61.300 -0.031 0.000 1.347 123 I CB -0.373 37.516 38.000 -0.185 0.000 1.044 123 I HN 0.201 nan 8.210 nan 0.000 0.408 124 T N -0.049 114.594 114.554 0.148 0.000 2.857 124 T HA -0.082 4.290 4.350 0.036 0.000 0.266 124 T C 1.994 176.748 174.700 0.089 0.000 1.048 124 T CA 0.967 63.180 62.100 0.187 0.000 1.139 124 T CB -0.197 68.853 68.868 0.303 0.000 0.874 124 T HN 0.090 nan 8.240 nan 0.000 0.455 125 V N 1.874 121.841 119.914 0.089 0.000 2.343 125 V HA -0.181 3.961 4.120 0.036 0.000 0.247 125 V C 2.915 179.059 176.094 0.083 0.000 1.051 125 V CA 1.717 64.062 62.300 0.075 0.000 1.036 125 V CB -1.205 30.677 31.823 0.098 0.000 0.654 125 V HN 0.527 nan 8.190 nan 0.000 0.451 126 A N -0.060 122.816 122.820 0.093 0.000 1.908 126 A HA -0.206 4.136 4.320 0.036 0.000 0.218 126 A C 2.167 179.779 177.584 0.047 0.000 1.181 126 A CA 2.067 54.148 52.037 0.074 0.000 0.627 126 A CB -0.578 18.449 19.000 0.044 0.000 0.818 126 A HN 0.525 nan 8.150 nan 0.000 0.445 127 I N -0.308 120.276 120.570 0.022 0.000 2.226 127 I HA -0.205 3.987 4.170 0.036 0.000 0.245 127 I C 2.706 178.815 176.117 -0.013 0.000 1.100 127 I CA 1.089 62.381 61.300 -0.013 0.000 1.374 127 I CB -0.635 37.327 38.000 -0.063 0.000 1.057 127 I HN 0.393 nan 8.210 nan 0.000 0.413 128 G N 0.571 109.365 108.800 -0.010 0.000 2.446 128 G HA2 -0.283 3.699 3.960 0.036 0.000 0.217 128 G HA3 -0.283 3.699 3.960 0.036 0.000 0.217 128 G C 1.872 176.761 174.900 -0.018 0.000 1.168 128 G CA 0.931 46.016 45.100 -0.025 0.000 0.771 128 G HN 0.496 nan 8.290 nan 0.000 0.551 129 A N 0.605 123.436 122.820 0.018 0.000 1.865 129 A HA -0.044 4.298 4.320 0.036 0.000 0.217 129 A C 2.387 180.037 177.584 0.110 0.000 1.191 129 A CA 1.788 53.843 52.037 0.030 0.000 0.623 129 A CB -0.466 18.604 19.000 0.116 0.000 0.826 129 A HN 0.440 nan 8.150 nan 0.000 0.444 130 I N 0.529 121.201 120.570 0.171 0.000 2.315 130 I HA -0.196 3.996 4.170 0.036 0.000 0.248 130 I C 1.871 178.088 176.117 0.167 0.000 1.117 130 I CA 1.420 62.869 61.300 0.248 0.000 1.404 130 I CB -0.516 37.567 38.000 0.138 0.000 1.071 130 I HN 0.301 nan 8.210 nan 0.000 0.419 131 N N -0.290 118.446 118.700 0.061 0.000 2.223 131 N HA -0.153 4.609 4.740 0.036 0.000 0.185 131 N C 1.672 177.173 175.510 -0.015 0.000 1.016 131 N CA 1.892 54.950 53.050 0.014 0.000 0.863 131 N CB -0.103 38.367 38.487 -0.029 0.000 0.983 131 N HN 0.424 nan 8.380 nan 0.000 0.429 132 T N -0.198 114.321 114.554 -0.058 0.000 2.737 132 T HA -0.105 4.266 4.350 0.036 0.000 0.265 132 T C 1.525 176.139 174.700 -0.144 0.000 1.038 132 T CA 0.906 62.908 62.100 -0.162 0.000 1.144 132 T CB -0.376 68.328 68.868 -0.274 0.000 0.866 132 T HN 0.389 nan 8.240 nan 0.000 0.434 133 W N 2.069 123.355 121.300 -0.023 0.000 2.338 133 W HA -0.135 4.546 4.660 0.035 0.000 0.304 133 W C 2.403 178.907 176.519 -0.024 0.000 1.212 133 W CA 0.345 57.690 57.345 0.001 0.000 1.264 133 W CB -0.393 29.138 29.460 0.118 0.000 1.142 133 W HN 0.207 nan 8.180 nan 0.000 0.512 134 N N 0.112 118.956 118.700 0.240 0.000 2.166 134 N HA -0.128 4.634 4.740 0.036 0.000 0.186 134 N C 1.554 177.069 175.510 0.008 0.000 1.019 134 N CA 1.400 54.531 53.050 0.136 0.000 0.856 134 N CB -0.646 37.905 38.487 0.106 0.000 0.993 134 N HN 0.250 nan 8.380 nan 0.000 0.426 135 R N 0.303 120.767 120.500 -0.061 0.000 2.092 135 R HA 0.109 4.471 4.340 0.036 0.000 0.231 135 R C 2.226 178.330 176.300 -0.327 0.000 1.119 135 R CA 0.675 56.679 56.100 -0.161 0.000 0.970 135 R CB -0.198 30.008 30.300 -0.158 0.000 0.864 135 R HN 0.230 nan 8.270 nan 0.000 0.440 136 I N 0.354 120.702 120.570 -0.370 0.000 2.163 136 I HA -0.252 3.940 4.170 0.036 0.000 0.240 136 I C 2.565 178.323 176.117 -0.599 0.000 1.081 136 I CA 1.339 62.230 61.300 -0.682 0.000 1.353 136 I CB -0.359 37.306 38.000 -0.559 0.000 1.054 136 I HN 0.190 nan 8.210 nan 0.000 0.407 137 A N 0.301 122.970 122.820 -0.251 0.000 1.873 137 A HA -0.124 4.218 4.320 0.036 0.000 0.215 137 A C 2.400 179.939 177.584 -0.074 0.000 1.186 137 A CA 1.616 53.563 52.037 -0.150 0.000 0.616 137 A CB -0.933 18.056 19.000 -0.018 0.000 0.823 137 A HN 0.228 nan 8.150 nan 0.000 0.442 138 V N 0.050 119.933 119.914 -0.051 0.000 2.358 138 V HA -0.155 3.986 4.120 0.036 0.000 0.246 138 V C 2.837 178.894 176.094 -0.061 0.000 1.047 138 V CA 1.863 64.152 62.300 -0.018 0.000 1.035 138 V CB -1.547 30.275 31.823 -0.003 0.000 0.658 138 V HN 0.602 nan 8.190 nan 0.000 0.452 139 G N -0.438 108.241 108.800 -0.201 0.000 2.442 139 G HA2 -0.234 3.748 3.960 0.036 0.000 0.219 139 G HA3 -0.234 3.748 3.960 0.036 0.000 0.219 139 G C 1.138 176.028 174.900 -0.016 0.000 1.141 139 G CA 0.846 45.800 45.100 -0.243 0.000 0.763 139 G HN 0.510 nan 8.290 nan 0.000 0.554 140 F N 0.077 120.014 119.950 -0.021 0.000 2.664 140 F HA 0.408 4.957 4.527 0.037 0.000 0.303 140 F C 0.977 176.787 175.800 0.018 0.000 1.092 140 F CA -1.150 56.856 58.000 0.010 0.000 1.305 140 F CB 0.077 39.105 39.000 0.046 0.000 1.054 140 F HN -0.060 nan 8.300 nan 0.000 0.565 141 R N 0.288 120.884 120.500 0.160 0.000 3.333 141 R HA -0.178 4.184 4.340 0.036 0.000 0.256 141 R C -0.080 176.279 176.300 0.098 0.000 1.010 141 R CA 0.437 56.602 56.100 0.108 0.000 0.680 141 R CB -2.758 27.599 30.300 0.095 0.000 1.102 141 R HN 0.145 nan 8.270 nan 0.000 0.440 142 S N 1.692 117.429 115.700 0.061 0.000 2.549 142 S HA 0.088 4.580 4.470 0.036 0.000 0.286 142 S C 0.721 175.401 174.600 0.135 0.000 1.314 142 S CA -0.287 57.888 58.200 -0.042 0.000 1.062 142 S CB 0.929 63.815 63.200 -0.523 0.000 0.865 142 S HN 0.087 nan 8.310 nan 0.000 0.498 143 Q N 2.670 122.590 119.800 0.200 0.000 2.347 143 Q HA 0.238 4.599 4.340 0.036 0.000 0.262 143 Q C -0.149 176.052 176.000 0.335 0.000 0.980 143 Q CA -0.567 55.357 55.803 0.202 0.000 0.867 143 Q CB 1.186 29.961 28.738 0.061 0.000 1.242 143 Q HN 0.873 nan 8.270 nan 0.000 0.453 144 H N 1.118 120.370 119.070 0.305 0.000 2.679 144 H HA 0.444 5.022 4.556 0.037 0.000 0.369 144 H C -2.164 173.179 175.328 0.025 0.000 1.178 144 H CA -1.682 54.401 56.048 0.058 0.000 1.419 144 H CB -0.373 29.307 29.762 -0.136 0.000 1.458 144 H HN 0.264 nan 8.280 nan 0.000 0.605 145 P HA 0.091 nan 4.420 nan 0.000 0.271 145 P C -0.511 176.878 177.300 0.148 0.000 1.218 145 P CA -0.368 62.781 63.100 0.082 0.000 0.780 145 P CB 1.185 32.909 31.700 0.040 0.000 0.901 146 V N 0.000 119.946 119.914 0.053 0.000 2.409 146 V HA 0.000 4.142 4.120 0.036 0.000 0.244 146 V CA 0.000 62.338 62.300 0.064 0.000 1.235 146 V CB 0.000 31.831 31.823 0.013 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556