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_F DATA FIRST_RESID 2 DATA SEQUENCE KTRINYAKAS PEAFKAVMAL ENYVQSSGLE HRFIHLIKLR ASIINGCAFC DATA SEQUENCE VDMHVKESRH DGLSEQWINL MSVWRESPVY TEQERALLGW VDAVTKIAET DATA SEQUENCE GAPDDAFETL RAHFSDEEIV KITVAIGAIN TWNRIAVGFR SQHPVEA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2 K CB 0.000 32.507 32.500 0.011 0.000 1.064 3 T N 3.637 118.204 114.554 0.022 0.000 2.901 3 T HA 0.142 4.493 4.350 0.001 0.000 0.301 3 T C 1.276 175.996 174.700 0.033 0.000 1.012 3 T CA -0.106 62.015 62.100 0.034 0.000 1.135 3 T CB 0.938 69.816 68.868 0.016 0.000 0.936 3 T HN 0.505 nan 8.240 nan 0.000 0.539 4 R N 1.747 122.287 120.500 0.067 0.000 2.055 4 R HA 0.262 4.603 4.340 0.001 0.000 0.226 4 R C 0.333 176.619 176.300 -0.023 0.000 1.135 4 R CA 0.908 57.039 56.100 0.051 0.000 0.959 4 R CB 0.166 30.543 30.300 0.130 0.000 0.854 4 R HN 0.547 nan 8.270 nan 0.000 0.431 5 I N 0.479 121.009 120.570 -0.068 0.000 2.607 5 I HA 0.102 4.272 4.170 0.001 0.000 0.290 5 I C -1.079 174.951 176.117 -0.145 0.000 1.129 5 I CA -0.990 60.183 61.300 -0.213 0.000 1.042 5 I CB 2.156 39.819 38.000 -0.562 0.000 1.242 5 I HN -0.027 nan 8.210 nan 0.000 0.421 6 N N 5.191 123.796 118.700 -0.159 0.000 2.605 6 N HA 0.036 4.777 4.740 0.001 0.000 0.258 6 N C 0.581 175.938 175.510 -0.256 0.000 1.156 6 N CA -0.055 52.866 53.050 -0.216 0.000 1.008 6 N CB 0.191 38.559 38.487 -0.199 0.000 1.354 6 N HN 0.551 nan 8.380 nan 0.000 0.509 7 Y N 1.934 122.123 120.300 -0.185 0.000 2.293 7 Y HA 0.093 4.643 4.550 0.001 0.000 0.291 7 Y C 1.941 177.786 175.900 -0.092 0.000 1.137 7 Y CA 0.871 58.885 58.100 -0.142 0.000 1.202 7 Y CB -0.680 37.812 38.460 0.053 0.000 0.990 7 Y HN 0.368 nan 8.280 nan 0.000 0.537 8 A N 1.057 123.491 122.820 -0.645 0.000 1.972 8 A HA -0.171 4.149 4.320 0.001 0.000 0.219 8 A C 2.328 179.704 177.584 -0.347 0.000 1.169 8 A CA 1.873 53.479 52.037 -0.718 0.000 0.635 8 A CB -0.618 17.602 19.000 -1.300 0.000 0.810 8 A HN 0.555 nan 8.150 nan 0.000 0.446 9 K N -0.729 119.502 120.400 -0.282 0.000 2.098 9 K HA 0.155 4.475 4.320 0.001 0.000 0.203 9 K C 2.167 178.707 176.600 -0.099 0.000 1.051 9 K CA 0.850 57.038 56.287 -0.166 0.000 0.957 9 K CB -0.237 32.167 32.500 -0.160 0.000 0.738 9 K HN 0.313 nan 8.250 nan 0.000 0.447 10 A N 0.154 122.914 122.820 -0.099 0.000 1.933 10 A HA -0.056 4.264 4.320 0.001 0.000 0.218 10 A C 1.258 178.832 177.584 -0.017 0.000 1.175 10 A CA 1.595 53.592 52.037 -0.066 0.000 0.628 10 A CB -0.134 18.805 19.000 -0.102 0.000 0.814 10 A HN 0.240 nan 8.150 nan 0.000 0.444 11 S N -1.243 114.471 115.700 0.024 0.000 2.312 11 S HA 0.476 4.946 4.470 0.001 0.000 0.173 11 S C -2.340 172.335 174.600 0.125 0.000 1.488 11 S CA -1.102 57.141 58.200 0.070 0.000 1.239 11 S CB 0.857 64.110 63.200 0.088 0.000 1.215 11 S HN 0.041 nan 8.310 nan 0.000 0.438 12 P HA -0.113 nan 4.420 nan 0.000 0.216 12 P C 0.964 178.390 177.300 0.210 0.000 1.153 12 P CA 1.256 64.445 63.100 0.148 0.000 0.858 12 P CB 0.242 31.993 31.700 0.085 0.000 0.789 13 E N -0.372 119.911 120.200 0.138 0.000 2.072 13 E HA -0.114 4.236 4.350 0.001 0.000 0.191 13 E C 2.155 178.828 176.600 0.121 0.000 0.985 13 E CA 1.480 57.948 56.400 0.114 0.000 0.801 13 E CB -1.285 28.458 29.700 0.072 0.000 0.750 13 E HN 0.146 nan 8.360 nan 0.000 0.452 14 A N 0.508 123.410 122.820 0.136 0.000 1.877 14 A HA -0.186 4.134 4.320 0.001 0.000 0.216 14 A C 2.121 179.808 177.584 0.173 0.000 1.186 14 A CA 1.385 53.497 52.037 0.126 0.000 0.620 14 A CB -0.895 18.184 19.000 0.133 0.000 0.822 14 A HN 0.332 nan 8.150 nan 0.000 0.443 15 F N 0.909 120.943 119.950 0.140 0.000 2.095 15 F HA -0.204 4.324 4.527 0.001 0.000 0.298 15 F C 2.136 178.045 175.800 0.182 0.000 1.104 15 F CA 2.288 60.420 58.000 0.220 0.000 1.232 15 F CB -0.259 38.890 39.000 0.249 0.000 0.987 15 F HN 0.149 nan 8.300 nan 0.000 0.475 16 K N 0.066 120.539 120.400 0.121 0.000 2.103 16 K HA -0.146 4.174 4.320 0.001 0.000 0.207 16 K C 2.317 178.892 176.600 -0.042 0.000 1.048 16 K CA 1.217 57.508 56.287 0.007 0.000 0.930 16 K CB -0.565 31.994 32.500 0.098 0.000 0.716 16 K HN 0.373 nan 8.250 nan 0.000 0.444 17 A N 0.952 123.760 122.820 -0.019 0.000 1.902 17 A HA -0.123 4.198 4.320 0.001 0.000 0.217 17 A C 2.357 179.882 177.584 -0.098 0.000 1.181 17 A CA 1.457 53.469 52.037 -0.041 0.000 0.623 17 A CB -0.605 18.378 19.000 -0.028 0.000 0.818 17 A HN 0.076 nan 8.150 nan 0.000 0.443 18 V N -0.189 119.617 119.914 -0.180 0.000 2.427 18 V HA -0.255 3.866 4.120 0.001 0.000 0.248 18 V C 2.612 178.614 176.094 -0.152 0.000 1.051 18 V CA 1.809 63.904 62.300 -0.342 0.000 1.048 18 V CB -0.708 30.674 31.823 -0.734 0.000 0.666 18 V HN 0.476 nan 8.190 nan 0.000 0.456 19 M N 0.056 119.599 119.600 -0.095 0.000 2.213 19 M HA -0.109 4.371 4.480 0.001 0.000 0.263 19 M C 2.374 178.712 176.300 0.064 0.000 1.062 19 M CA 2.034 57.358 55.300 0.040 0.000 1.105 19 M CB -1.426 31.071 32.600 -0.171 0.000 1.385 19 M HN 0.424 nan 8.290 nan 0.000 0.417 20 A N 0.006 122.838 122.820 0.020 0.000 1.902 20 A HA -0.153 4.167 4.320 0.001 0.000 0.217 20 A C 2.191 179.829 177.584 0.090 0.000 1.181 20 A CA 1.300 53.366 52.037 0.049 0.000 0.623 20 A CB -0.845 18.171 19.000 0.026 0.000 0.818 20 A HN 0.416 nan 8.150 nan 0.000 0.443 21 L N -0.038 121.223 121.223 0.063 0.000 2.046 21 L HA -0.127 4.213 4.340 0.001 0.000 0.208 21 L C 2.243 179.226 176.870 0.189 0.000 1.077 21 L CA 2.743 57.644 54.840 0.102 0.000 0.747 21 L CB -0.720 41.344 42.059 0.009 0.000 0.896 21 L HN 0.475 nan 8.230 nan 0.000 0.432 22 E N -0.082 120.247 120.200 0.215 0.000 2.085 22 E HA -0.291 4.059 4.350 0.001 0.000 0.194 22 E C 2.086 178.788 176.600 0.170 0.000 0.994 22 E CA 1.689 58.260 56.400 0.286 0.000 0.801 22 E CB -0.458 29.511 29.700 0.449 0.000 0.743 22 E HN 0.592 nan 8.360 nan 0.000 0.453 23 N N -0.959 117.826 118.700 0.142 0.000 2.120 23 N HA -0.213 4.528 4.740 0.001 0.000 0.188 23 N C 1.728 177.283 175.510 0.075 0.000 1.024 23 N CA 1.494 54.601 53.050 0.094 0.000 0.852 23 N CB -0.521 38.019 38.487 0.089 0.000 1.003 23 N HN 0.341 nan 8.380 nan 0.000 0.424 24 Y N 0.628 120.957 120.300 0.048 0.000 2.097 24 Y HA -0.178 4.372 4.550 0.001 0.000 0.282 24 Y C 2.147 178.072 175.900 0.042 0.000 1.152 24 Y CA 1.690 59.813 58.100 0.038 0.000 1.136 24 Y CB -0.666 37.811 38.460 0.029 0.000 0.975 24 Y HN -0.059 nan 8.280 nan 0.000 0.498 25 V N 0.903 120.745 119.914 -0.121 0.000 2.287 25 V HA -0.351 3.769 4.120 0.001 0.000 0.248 25 V C 2.449 178.419 176.094 -0.207 0.000 1.053 25 V CA 2.276 64.471 62.300 -0.174 0.000 1.027 25 V CB -0.765 31.091 31.823 0.055 0.000 0.646 25 V HN 0.456 nan 8.190 nan 0.000 0.447 26 Q N 0.422 120.158 119.800 -0.106 0.000 2.170 26 Q HA -0.131 4.210 4.340 0.001 0.000 0.203 26 Q C 2.287 178.219 176.000 -0.114 0.000 0.976 26 Q CA 1.962 57.717 55.803 -0.079 0.000 0.858 26 Q CB -0.428 28.298 28.738 -0.021 0.000 0.907 26 Q HN 0.822 nan 8.270 nan 0.000 0.433 27 S N -0.872 114.725 115.700 -0.172 0.000 2.557 27 S HA 0.071 4.541 4.470 0.001 0.000 0.223 27 S C 1.644 176.109 174.600 -0.226 0.000 0.969 27 S CA 0.348 58.461 58.200 -0.145 0.000 0.927 27 S CB 0.177 63.329 63.200 -0.081 0.000 0.806 27 S HN 0.272 nan 8.310 nan 0.000 0.489 28 S N 1.151 116.618 115.700 -0.388 0.000 2.423 28 S HA 0.281 4.751 4.470 0.001 0.000 0.231 28 S C 1.828 176.342 174.600 -0.143 0.000 1.014 28 S CA 1.057 58.986 58.200 -0.452 0.000 0.965 28 S CB -0.797 62.061 63.200 -0.570 0.000 0.785 28 S HN 1.470 nan 8.310 nan 0.000 0.495 29 G N 0.450 109.197 108.800 -0.088 0.000 2.218 29 G HA2 -0.172 3.788 3.960 0.001 0.000 0.216 29 G HA3 -0.172 3.788 3.960 0.001 0.000 0.216 29 G C -0.012 174.898 174.900 0.018 0.000 0.994 29 G CA -0.081 45.009 45.100 -0.017 0.000 0.637 29 G HN 0.491 nan 8.290 nan 0.000 0.505 30 L N 1.686 122.919 121.223 0.017 0.000 2.485 30 L HA 0.230 4.570 4.340 0.001 0.000 0.275 30 L C 1.064 177.968 176.870 0.058 0.000 1.207 30 L CA -0.083 54.812 54.840 0.091 0.000 0.855 30 L CB 0.365 42.475 42.059 0.086 0.000 1.114 30 L HN 0.270 nan 8.230 nan 0.000 0.485 31 E N 1.127 121.376 120.200 0.081 0.000 2.502 31 E HA -0.139 4.211 4.350 0.001 0.000 0.261 31 E C 0.860 177.323 176.600 -0.229 0.000 0.974 31 E CA 0.192 56.487 56.400 -0.174 0.000 0.936 31 E CB 0.602 29.981 29.700 -0.535 0.000 0.926 31 E HN 0.602 nan 8.360 nan 0.000 0.459 32 H N 3.557 122.513 119.070 -0.191 0.000 2.353 32 H HA -0.204 4.353 4.556 0.001 0.000 0.298 32 H C 1.942 177.098 175.328 -0.287 0.000 1.103 32 H CA 1.986 57.878 56.048 -0.261 0.000 1.293 32 H CB -0.037 29.621 29.762 -0.174 0.000 1.372 32 H HN 0.485 nan 8.280 nan 0.000 0.501 33 R N -0.373 119.679 120.500 -0.746 0.000 2.105 33 R HA -0.133 4.207 4.340 0.001 0.000 0.239 33 R C 1.291 177.577 176.300 -0.023 0.000 1.135 33 R CA 1.783 57.630 56.100 -0.421 0.000 0.967 33 R CB -0.205 29.651 30.300 -0.738 0.000 0.861 33 R HN 0.349 nan 8.270 nan 0.000 0.442 34 F N 0.475 120.432 119.950 0.012 0.000 2.234 34 F HA 0.011 4.539 4.527 0.001 0.000 0.296 34 F C 2.109 177.917 175.800 0.013 0.000 1.089 34 F CA 0.401 58.437 58.000 0.060 0.000 1.343 34 F CB -0.548 38.478 39.000 0.043 0.000 1.040 34 F HN -0.038 nan 8.300 nan 0.000 0.498 35 I N -0.490 120.139 120.570 0.099 0.000 2.163 35 I HA -0.334 3.836 4.170 0.001 0.000 0.243 35 I C 2.644 178.758 176.117 -0.005 0.000 1.085 35 I CA 1.364 62.651 61.300 -0.021 0.000 1.347 35 I CB -0.592 37.328 38.000 -0.134 0.000 1.044 35 I HN 0.161 nan 8.210 nan 0.000 0.408 36 H N 0.362 119.524 119.070 0.154 0.000 2.353 36 H HA -0.162 4.395 4.556 0.001 0.000 0.300 36 H C 2.252 177.728 175.328 0.246 0.000 1.090 36 H CA 1.550 57.715 56.048 0.195 0.000 1.327 36 H CB -0.539 29.394 29.762 0.285 0.000 1.383 36 H HN 0.342 nan 8.280 nan 0.000 0.508 37 L N 0.435 121.947 121.223 0.481 0.000 2.012 37 L HA -0.163 4.177 4.340 0.001 0.000 0.210 37 L C 2.323 179.205 176.870 0.020 0.000 1.073 37 L CA 1.213 56.189 54.840 0.225 0.000 0.748 37 L CB -0.382 41.836 42.059 0.265 0.000 0.891 37 L HN 0.091 nan 8.230 nan 0.000 0.431 38 I N -0.091 120.500 120.570 0.035 0.000 2.163 38 I HA -0.354 3.816 4.170 0.001 0.000 0.243 38 I C 2.570 178.657 176.117 -0.050 0.000 1.085 38 I CA 1.668 62.949 61.300 -0.032 0.000 1.347 38 I CB -0.328 37.662 38.000 -0.016 0.000 1.044 38 I HN 0.245 nan 8.210 nan 0.000 0.408 39 K N 0.078 120.430 120.400 -0.081 0.000 2.057 39 K HA -0.189 4.131 4.320 0.001 0.000 0.206 39 K C 2.074 178.617 176.600 -0.094 0.000 1.050 39 K CA 1.227 57.383 56.287 -0.217 0.000 0.935 39 K CB -0.293 31.801 32.500 -0.675 0.000 0.715 39 K HN 0.127 nan 8.250 nan 0.000 0.439 40 L N 1.393 122.612 121.223 -0.007 0.000 2.027 40 L HA -0.111 4.229 4.340 0.001 0.000 0.206 40 L C 2.352 179.230 176.870 0.015 0.000 1.074 40 L CA 1.661 56.544 54.840 0.073 0.000 0.745 40 L CB -0.464 41.656 42.059 0.101 0.000 0.898 40 L HN -0.049 nan 8.230 nan 0.000 0.433 41 R N 0.219 120.684 120.500 -0.058 0.000 2.073 41 R HA -0.063 4.277 4.340 0.001 0.000 0.234 41 R C 2.153 178.438 176.300 -0.025 0.000 1.134 41 R CA 1.849 57.901 56.100 -0.080 0.000 0.952 41 R CB -1.020 29.164 30.300 -0.192 0.000 0.850 41 R HN 0.467 nan 8.270 nan 0.000 0.433 42 A N -0.485 122.321 122.820 -0.023 0.000 1.902 42 A HA -0.129 4.191 4.320 0.001 0.000 0.217 42 A C 2.248 179.856 177.584 0.040 0.000 1.181 42 A CA 1.976 54.014 52.037 0.000 0.000 0.623 42 A CB -0.760 18.239 19.000 -0.003 0.000 0.818 42 A HN 0.452 nan 8.150 nan 0.000 0.443 43 S N -0.100 115.645 115.700 0.075 0.000 2.368 43 S HA -0.119 4.351 4.470 0.001 0.000 0.225 43 S C 1.798 176.446 174.600 0.080 0.000 1.030 43 S CA 1.477 59.744 58.200 0.112 0.000 0.999 43 S CB -0.503 62.809 63.200 0.186 0.000 0.844 43 S HN 0.553 nan 8.310 nan 0.000 0.459 44 I N 1.389 121.996 120.570 0.062 0.000 2.142 44 I HA -0.199 3.972 4.170 0.001 0.000 0.240 44 I C 2.074 178.218 176.117 0.045 0.000 1.078 44 I CA 1.269 62.599 61.300 0.051 0.000 1.343 44 I CB -0.469 37.557 38.000 0.043 0.000 1.046 44 I HN 0.237 nan 8.210 nan 0.000 0.405 45 I N 0.941 121.534 120.570 0.039 0.000 2.194 45 I HA -0.321 3.850 4.170 0.001 0.000 0.246 45 I C 1.743 177.875 176.117 0.026 0.000 1.093 45 I CA 1.423 62.741 61.300 0.031 0.000 1.355 45 I CB -0.528 37.485 38.000 0.022 0.000 1.046 45 I HN 0.322 nan 8.210 nan 0.000 0.413 46 N N 0.831 119.550 118.700 0.032 0.000 2.461 46 N HA 0.013 4.754 4.740 0.001 0.000 0.188 46 N C 1.306 176.839 175.510 0.039 0.000 1.134 46 N CA 1.022 54.090 53.050 0.030 0.000 0.878 46 N CB 0.386 38.893 38.487 0.034 0.000 0.972 46 N HN 0.497 nan 8.380 nan 0.000 0.456 47 G N 0.534 109.362 108.800 0.047 0.000 2.153 47 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 47 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 47 G C 0.167 175.111 174.900 0.075 0.000 0.994 47 G CA 0.299 45.431 45.100 0.053 0.000 0.698 47 G HN 0.477 nan 8.290 nan 0.000 0.521 48 C N 1.524 120.878 119.300 0.091 0.000 2.192 48 C HA 0.710 5.170 4.460 0.001 0.000 0.337 48 C C 2.115 177.191 174.990 0.144 0.000 1.103 48 C CA 0.345 59.441 59.018 0.130 0.000 1.581 48 C CB -0.805 27.027 27.740 0.152 0.000 2.070 48 C HN 0.976 nan 8.230 nan 0.000 0.485 49 A N 4.444 127.363 122.820 0.165 0.000 1.930 49 A HA -0.087 4.234 4.320 0.001 0.000 0.217 49 A C 1.750 179.437 177.584 0.173 0.000 1.175 49 A CA 1.397 53.532 52.037 0.163 0.000 0.627 49 A CB -0.669 18.478 19.000 0.245 0.000 0.815 49 A HN 0.894 nan 8.150 nan 0.000 0.443 50 F N 0.466 120.494 119.950 0.131 0.000 2.095 50 F HA -0.268 4.259 4.527 0.001 0.000 0.298 50 F C 2.426 178.212 175.800 -0.024 0.000 1.104 50 F CA 1.994 60.060 58.000 0.111 0.000 1.232 50 F CB -0.490 38.588 39.000 0.131 0.000 0.987 50 F HN 0.308 nan 8.300 nan 0.000 0.475 51 C N -0.886 118.490 119.300 0.127 0.000 2.466 51 C HA -0.062 4.399 4.460 0.001 0.000 0.278 51 C C 2.817 177.732 174.990 -0.125 0.000 1.288 51 C CA 0.758 59.742 59.018 -0.056 0.000 1.722 51 C CB -1.012 26.854 27.740 0.210 0.000 2.017 51 C HN 0.392 nan 8.230 nan 0.000 0.488 52 V N 1.453 121.361 119.914 -0.010 0.000 2.287 52 V HA -0.270 3.850 4.120 0.001 0.000 0.248 52 V C 2.212 178.221 176.094 -0.141 0.000 1.053 52 V CA 2.664 64.955 62.300 -0.015 0.000 1.027 52 V CB -0.783 31.042 31.823 0.003 0.000 0.646 52 V HN 0.531 nan 8.190 nan 0.000 0.447 53 D N -0.612 119.612 120.400 -0.294 0.000 2.104 53 D HA -0.261 4.380 4.640 0.001 0.000 0.194 53 D C 2.196 178.294 176.300 -0.337 0.000 0.994 53 D CA 2.056 55.811 54.000 -0.408 0.000 0.830 53 D CB -0.179 40.160 40.800 -0.769 0.000 0.959 53 D HN 0.392 nan 8.370 nan 0.000 0.452 54 M N -0.763 118.564 119.600 -0.455 0.000 2.086 54 M HA -0.190 4.291 4.480 0.001 0.000 0.261 54 M C 1.632 177.726 176.300 -0.343 0.000 1.067 54 M CA 1.564 56.569 55.300 -0.491 0.000 1.116 54 M CB -0.133 32.020 32.600 -0.746 0.000 1.348 54 M HN 0.166 nan 8.290 nan 0.000 0.407 55 H N -0.726 118.297 119.070 -0.078 0.000 2.470 55 H HA 0.031 4.587 4.556 0.001 0.000 0.289 55 H C 2.318 177.649 175.328 0.005 0.000 1.033 55 H CA 1.346 57.396 56.048 0.004 0.000 1.331 55 H CB -0.578 29.219 29.762 0.059 0.000 1.414 55 H HN 0.302 nan 8.280 nan 0.000 0.545 56 V N 1.343 121.295 119.914 0.063 0.000 2.295 56 V HA -0.247 3.874 4.120 0.001 0.000 0.246 56 V C 2.310 178.404 176.094 -0.001 0.000 1.049 56 V CA 1.760 64.086 62.300 0.043 0.000 1.024 56 V CB -0.266 31.557 31.823 0.000 0.000 0.648 56 V HN 0.318 nan 8.190 nan 0.000 0.447 57 K N -0.260 120.112 120.400 -0.048 0.000 2.057 57 K HA -0.200 4.120 4.320 0.001 0.000 0.207 57 K C 2.143 178.718 176.600 -0.043 0.000 1.049 57 K CA 1.771 58.026 56.287 -0.055 0.000 0.931 57 K CB -0.179 32.265 32.500 -0.094 0.000 0.714 57 K HN 0.565 nan 8.250 nan 0.000 0.440 58 E N 0.143 120.318 120.200 -0.042 0.000 2.072 58 E HA -0.105 4.245 4.350 0.001 0.000 0.191 58 E C 2.086 178.514 176.600 -0.287 0.000 0.985 58 E CA 1.019 57.392 56.400 -0.046 0.000 0.801 58 E CB 0.077 29.844 29.700 0.112 0.000 0.750 58 E HN 0.135 nan 8.360 nan 0.000 0.452 59 S N 0.724 116.215 115.700 -0.349 0.000 2.368 59 S HA -0.198 4.272 4.470 0.001 0.000 0.225 59 S C 1.905 176.365 174.600 -0.233 0.000 1.030 59 S CA 1.158 59.096 58.200 -0.436 0.000 0.999 59 S CB -0.190 62.994 63.200 -0.027 0.000 0.844 59 S HN 0.212 nan 8.310 nan 0.000 0.459 60 R N 0.225 120.666 120.500 -0.097 0.000 2.081 60 R HA -0.178 4.162 4.340 0.001 0.000 0.235 60 R C 2.295 178.557 176.300 -0.063 0.000 1.131 60 R CA 1.775 57.841 56.100 -0.057 0.000 0.960 60 R CB -0.404 29.887 30.300 -0.014 0.000 0.856 60 R HN 0.511 nan 8.270 nan 0.000 0.436 61 H N 0.348 119.337 119.070 -0.135 0.000 2.387 61 H HA -0.097 4.459 4.556 0.001 0.000 0.299 61 H C 0.889 176.126 175.328 -0.152 0.000 1.099 61 H CA 2.104 58.079 56.048 -0.121 0.000 1.315 61 H CB -0.080 29.620 29.762 -0.102 0.000 1.380 61 H HN 0.218 nan 8.280 nan 0.000 0.513 62 D N -0.945 119.302 120.400 -0.255 0.000 2.319 62 D HA 0.133 4.774 4.640 0.001 0.000 0.230 62 D C 1.241 177.381 176.300 -0.267 0.000 1.094 62 D CA 0.884 54.669 54.000 -0.358 0.000 0.856 62 D CB -0.056 40.509 40.800 -0.391 0.000 0.915 62 D HN 0.678 nan 8.370 nan 0.000 0.517 63 G N 0.458 109.126 108.800 -0.221 0.000 2.157 63 G HA2 -0.286 3.674 3.960 0.001 0.000 0.248 63 G HA3 -0.286 3.674 3.960 0.001 0.000 0.248 63 G C 0.319 175.115 174.900 -0.174 0.000 0.979 63 G CA -0.178 44.820 45.100 -0.170 0.000 0.650 63 G HN 0.335 nan 8.290 nan 0.000 0.529 64 L N 2.077 123.160 121.223 -0.233 0.000 2.456 64 L HA 0.446 4.787 4.340 0.001 0.000 0.272 64 L C 1.599 178.394 176.870 -0.125 0.000 1.189 64 L CA 0.310 54.947 54.840 -0.338 0.000 0.846 64 L CB 0.922 42.604 42.059 -0.628 0.000 1.111 64 L HN 0.478 nan 8.230 nan 0.000 0.475 65 S N 1.444 117.106 115.700 -0.064 0.000 2.593 65 S HA 0.097 4.568 4.470 0.001 0.000 0.269 65 S C 0.905 175.578 174.600 0.121 0.000 1.334 65 S CA -0.728 57.492 58.200 0.033 0.000 1.015 65 S CB 1.046 64.274 63.200 0.046 0.000 0.912 65 S HN 0.597 nan 8.310 nan 0.000 0.541 66 E N 1.014 121.266 120.200 0.086 0.000 2.110 66 E HA -0.185 4.166 4.350 0.001 0.000 0.193 66 E C 1.977 178.655 176.600 0.130 0.000 0.988 66 E CA 1.251 57.711 56.400 0.100 0.000 0.804 66 E CB -0.439 29.297 29.700 0.059 0.000 0.745 66 E HN 0.855 nan 8.360 nan 0.000 0.458 67 Q N -0.618 119.251 119.800 0.116 0.000 2.050 67 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 67 Q C 1.972 178.067 176.000 0.157 0.000 0.980 67 Q CA 1.429 57.292 55.803 0.100 0.000 0.840 67 Q CB -0.253 28.516 28.738 0.051 0.000 0.898 67 Q HN 0.354 nan 8.270 nan 0.000 0.424 68 W N 0.784 122.081 121.300 -0.004 0.000 2.338 68 W HA -0.209 4.451 4.660 0.001 0.000 0.304 68 W C 1.573 178.214 176.519 0.204 0.000 1.212 68 W CA 1.555 58.940 57.345 0.066 0.000 1.264 68 W CB -0.096 29.409 29.460 0.075 0.000 1.142 68 W HN 0.122 nan 8.180 nan 0.000 0.512 69 I N 0.704 121.573 120.570 0.499 0.000 2.163 69 I HA -0.344 3.827 4.170 0.001 0.000 0.240 69 I C 2.073 178.285 176.117 0.158 0.000 1.081 69 I CA 1.443 62.938 61.300 0.326 0.000 1.353 69 I CB -0.816 37.355 38.000 0.284 0.000 1.054 69 I HN -0.013 nan 8.210 nan 0.000 0.407 70 N N 0.651 119.436 118.700 0.142 0.000 2.244 70 N HA -0.069 4.671 4.740 0.001 0.000 0.183 70 N C 1.566 177.134 175.510 0.097 0.000 1.016 70 N CA 1.041 54.149 53.050 0.097 0.000 0.866 70 N CB -0.097 38.438 38.487 0.079 0.000 0.980 70 N HN 0.248 nan 8.380 nan 0.000 0.430 71 L N 0.218 121.519 121.223 0.131 0.000 2.591 71 L HA 0.172 4.513 4.340 0.001 0.000 0.228 71 L C 1.710 178.717 176.870 0.228 0.000 1.133 71 L CA 0.252 55.194 54.840 0.170 0.000 0.880 71 L CB -0.620 41.536 42.059 0.162 0.000 1.033 71 L HN 0.113 nan 8.230 nan 0.000 0.450 72 M N 0.385 120.065 119.600 0.133 0.000 2.296 72 M HA -0.159 4.321 4.480 0.001 0.000 0.265 72 M C 2.370 178.715 176.300 0.075 0.000 1.064 72 M CA 1.535 56.834 55.300 -0.001 0.000 1.109 72 M CB -0.205 32.306 32.600 -0.148 0.000 1.396 72 M HN 0.281 nan 8.290 nan 0.000 0.430 73 S N -1.031 114.717 115.700 0.079 0.000 2.474 73 S HA -0.015 4.455 4.470 0.001 0.000 0.235 73 S C 1.030 175.673 174.600 0.071 0.000 0.997 73 S CA 0.778 59.023 58.200 0.075 0.000 0.949 73 S CB -0.877 62.354 63.200 0.051 0.000 0.766 73 S HN 0.545 nan 8.310 nan 0.000 0.517 74 V N -1.810 118.152 119.914 0.080 0.000 2.872 74 V HA 0.390 4.511 4.120 0.001 0.000 0.367 74 V C 1.243 177.333 176.094 -0.006 0.000 1.343 74 V CA -0.855 61.442 62.300 -0.005 0.000 1.219 74 V CB -1.380 30.443 31.823 0.001 0.000 1.308 74 V HN 0.660 nan 8.190 nan 0.000 0.610 75 W N 1.215 122.505 121.300 -0.016 0.000 2.364 75 W HA -0.094 4.567 4.660 0.001 0.000 0.281 75 W C 1.593 178.143 176.519 0.052 0.000 1.219 75 W CA 1.047 58.395 57.345 0.006 0.000 1.220 75 W CB -0.743 28.488 29.460 -0.381 0.000 1.127 75 W HN 0.327 nan 8.180 nan 0.000 0.556 76 R N 0.637 120.528 120.500 -1.015 0.000 2.127 76 R HA -0.130 4.210 4.340 0.001 0.000 0.238 76 R C 1.582 177.695 176.300 -0.312 0.000 1.134 76 R CA 1.520 57.030 56.100 -0.983 0.000 0.975 76 R CB -0.200 29.502 30.300 -0.997 0.000 0.865 76 R HN 0.113 nan 8.270 nan 0.000 0.447 77 E N 0.119 120.209 120.200 -0.184 0.000 2.476 77 E HA 0.066 4.417 4.350 0.001 0.000 0.196 77 E C -0.235 176.373 176.600 0.014 0.000 1.029 77 E CA 0.064 56.422 56.400 -0.071 0.000 0.896 77 E CB 0.807 30.461 29.700 -0.076 0.000 1.012 77 E HN -0.039 nan 8.360 nan 0.000 0.475 78 S N 1.983 117.739 115.700 0.095 0.000 2.437 78 S HA 0.303 4.774 4.470 0.001 0.000 0.305 78 S C -1.849 172.819 174.600 0.115 0.000 1.109 78 S CA -1.547 56.721 58.200 0.115 0.000 1.099 78 S CB 1.182 64.491 63.200 0.181 0.000 1.004 78 S HN -0.149 nan 8.310 nan 0.000 0.475 79 P HA 0.031 nan 4.420 nan 0.000 0.242 79 P C 1.283 178.564 177.300 -0.033 0.000 1.197 79 P CA 0.226 63.344 63.100 0.031 0.000 0.765 79 P CB -0.014 31.696 31.700 0.017 0.000 0.936 80 V N -1.125 118.683 119.914 -0.175 0.000 2.407 80 V HA -0.179 3.942 4.120 0.001 0.000 0.248 80 V C 1.022 176.912 176.094 -0.339 0.000 1.055 80 V CA 1.414 63.505 62.300 -0.349 0.000 1.049 80 V CB -1.216 30.245 31.823 -0.603 0.000 0.662 80 V HN 0.054 nan 8.190 nan 0.000 0.455 81 Y N 1.083 121.459 120.300 0.127 0.000 2.304 81 Y HA 0.412 4.962 4.550 0.001 0.000 0.328 81 Y C 1.171 177.142 175.900 0.119 0.000 1.123 81 Y CA -0.972 57.207 58.100 0.131 0.000 1.218 81 Y CB 0.200 38.710 38.460 0.085 0.000 1.207 81 Y HN 0.118 nan 8.280 nan 0.000 0.495 82 T N -1.233 113.482 114.554 0.268 0.000 2.813 82 T HA 0.055 4.405 4.350 0.001 0.000 0.297 82 T C 1.051 175.811 174.700 0.100 0.000 1.036 82 T CA -0.723 61.472 62.100 0.159 0.000 1.044 82 T CB 0.837 69.794 68.868 0.148 0.000 0.993 82 T HN 0.605 nan 8.240 nan 0.000 0.535 83 E N 0.223 120.445 120.200 0.036 0.000 2.118 83 E HA -0.193 4.157 4.350 0.001 0.000 0.195 83 E C 2.101 178.475 176.600 -0.376 0.000 0.992 83 E CA 1.425 57.787 56.400 -0.063 0.000 0.804 83 E CB -0.429 29.286 29.700 0.026 0.000 0.741 83 E HN 0.896 nan 8.360 nan 0.000 0.458 84 Q N 0.702 120.269 119.800 -0.387 0.000 2.050 84 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 84 Q C 1.899 177.776 176.000 -0.205 0.000 0.980 84 Q CA 1.544 57.027 55.803 -0.533 0.000 0.840 84 Q CB 0.045 28.649 28.738 -0.225 0.000 0.898 84 Q HN 0.308 nan 8.270 nan 0.000 0.424 85 E N -0.068 120.137 120.200 0.008 0.000 2.085 85 E HA -0.201 4.150 4.350 0.001 0.000 0.194 85 E C 2.165 178.670 176.600 -0.158 0.000 0.994 85 E CA 1.068 57.503 56.400 0.058 0.000 0.801 85 E CB -0.005 29.847 29.700 0.253 0.000 0.743 85 E HN 0.315 nan 8.360 nan 0.000 0.453 86 R N 0.371 120.806 120.500 -0.109 0.000 2.096 86 R HA -0.089 4.251 4.340 0.001 0.000 0.235 86 R C 2.388 178.579 176.300 -0.181 0.000 1.127 86 R CA 1.031 57.049 56.100 -0.137 0.000 0.968 86 R CB -0.296 30.096 30.300 0.154 0.000 0.861 86 R HN 0.107 nan 8.270 nan 0.000 0.440 87 A N 1.434 124.162 122.820 -0.153 0.000 1.877 87 A HA -0.170 4.150 4.320 0.001 0.000 0.216 87 A C 2.093 179.646 177.584 -0.051 0.000 1.186 87 A CA 1.134 53.130 52.037 -0.069 0.000 0.620 87 A CB -0.488 18.451 19.000 -0.102 0.000 0.822 87 A HN 0.230 nan 8.150 nan 0.000 0.443 88 L N -0.277 120.893 121.223 -0.088 0.000 2.017 88 L HA -0.090 4.250 4.340 0.001 0.000 0.208 88 L C 2.283 179.013 176.870 -0.233 0.000 1.073 88 L CA 1.693 56.433 54.840 -0.167 0.000 0.745 88 L CB -0.633 41.289 42.059 -0.228 0.000 0.894 88 L HN 0.392 nan 8.230 nan 0.000 0.432 89 L N -0.616 120.307 121.223 -0.500 0.000 2.046 89 L HA -0.139 4.202 4.340 0.001 0.000 0.208 89 L C 2.524 179.069 176.870 -0.541 0.000 1.077 89 L CA 1.347 55.652 54.840 -0.892 0.000 0.747 89 L CB -1.320 39.515 42.059 -2.040 0.000 0.896 89 L HN 0.466 nan 8.230 nan 0.000 0.432 90 G N -0.982 107.654 108.800 -0.274 0.000 2.442 90 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 90 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 90 G C 1.437 176.449 174.900 0.187 0.000 1.141 90 G CA 0.438 45.637 45.100 0.165 0.000 0.763 90 G HN 0.520 nan 8.290 nan 0.000 0.554 91 W N 0.751 122.004 121.300 -0.079 0.000 2.409 91 W HA -0.077 4.584 4.660 0.001 0.000 0.299 91 W C 2.246 178.721 176.519 -0.073 0.000 1.203 91 W CA 1.058 58.370 57.345 -0.056 0.000 1.298 91 W CB -0.091 29.316 29.460 -0.088 0.000 1.127 91 W HN 0.092 nan 8.180 nan 0.000 0.528 92 V N 1.466 121.348 119.914 -0.054 0.000 2.282 92 V HA -0.351 3.769 4.120 0.001 0.000 0.249 92 V C 1.900 177.906 176.094 -0.147 0.000 1.057 92 V CA 2.492 64.701 62.300 -0.151 0.000 1.032 92 V CB -1.081 30.648 31.823 -0.156 0.000 0.645 92 V HN 0.010 nan 8.190 nan 0.000 0.447 93 D N 0.340 120.700 120.400 -0.068 0.000 2.097 93 D HA -0.119 4.522 4.640 0.001 0.000 0.195 93 D C 2.221 178.485 176.300 -0.061 0.000 0.989 93 D CA 1.731 55.734 54.000 0.004 0.000 0.827 93 D CB -0.509 40.392 40.800 0.167 0.000 0.966 93 D HN 0.432 nan 8.370 nan 0.000 0.456 94 A N 0.308 123.070 122.820 -0.096 0.000 1.902 94 A HA -0.130 4.191 4.320 0.001 0.000 0.217 94 A C 2.441 179.850 177.584 -0.292 0.000 1.181 94 A CA 1.365 53.308 52.037 -0.157 0.000 0.623 94 A CB -0.652 18.267 19.000 -0.135 0.000 0.818 94 A HN 0.166 nan 8.150 nan 0.000 0.443 95 V N -0.691 118.938 119.914 -0.475 0.000 2.488 95 V HA -0.148 3.973 4.120 0.001 0.000 0.246 95 V C 2.641 178.574 176.094 -0.270 0.000 1.046 95 V CA 2.184 64.185 62.300 -0.499 0.000 1.053 95 V CB -1.126 30.241 31.823 -0.760 0.000 0.679 95 V HN 0.565 nan 8.190 nan 0.000 0.458 96 T N -0.032 114.400 114.554 -0.203 0.000 2.788 96 T HA -0.164 4.186 4.350 0.001 0.000 0.268 96 T C 1.237 175.879 174.700 -0.096 0.000 1.044 96 T CA 1.245 63.273 62.100 -0.119 0.000 1.139 96 T CB -0.196 68.625 68.868 -0.079 0.000 0.867 96 T HN 0.451 nan 8.240 nan 0.000 0.454 97 K N 0.747 121.089 120.400 -0.098 0.000 2.969 97 K HA 0.317 4.637 4.320 0.001 0.000 0.222 97 K C 0.992 177.541 176.600 -0.086 0.000 1.172 97 K CA -0.247 55.996 56.287 -0.072 0.000 1.192 97 K CB 0.058 32.531 32.500 -0.045 0.000 1.111 97 K HN 0.126 nan 8.250 nan 0.000 0.457 98 I N 1.550 122.054 120.570 -0.111 0.000 2.248 98 I HA -0.327 3.844 4.170 0.001 0.000 0.248 98 I C 2.053 178.124 176.117 -0.077 0.000 1.107 98 I CA 1.482 62.713 61.300 -0.116 0.000 1.373 98 I CB 0.072 37.995 38.000 -0.128 0.000 1.055 98 I HN 0.351 nan 8.210 nan 0.000 0.418 99 A N -0.809 121.974 122.820 -0.062 0.000 1.969 99 A HA -0.224 4.096 4.320 0.001 0.000 0.218 99 A C 2.359 179.921 177.584 -0.037 0.000 1.169 99 A CA 1.819 53.829 52.037 -0.046 0.000 0.635 99 A CB -0.592 18.384 19.000 -0.040 0.000 0.810 99 A HN 0.610 nan 8.150 nan 0.000 0.445 100 E N -0.773 119.405 120.200 -0.037 0.000 2.166 100 E HA -0.096 4.254 4.350 0.001 0.000 0.192 100 E C 2.007 178.592 176.600 -0.025 0.000 0.967 100 E CA 1.316 57.700 56.400 -0.027 0.000 0.840 100 E CB 0.090 29.776 29.700 -0.024 0.000 0.795 100 E HN 0.678 nan 8.360 nan 0.000 0.470 101 T N -3.552 110.982 114.554 -0.035 0.000 3.039 101 T HA 0.204 4.554 4.350 0.001 0.000 0.250 101 T C 1.602 176.287 174.700 -0.026 0.000 1.052 101 T CA 0.711 62.795 62.100 -0.026 0.000 1.125 101 T CB 0.289 69.136 68.868 -0.034 0.000 0.908 101 T HN 0.279 nan 8.240 nan 0.000 0.473 102 G N 2.031 110.804 108.800 -0.045 0.000 2.187 102 G HA2 0.053 4.013 3.960 0.001 0.000 0.261 102 G HA3 0.053 4.013 3.960 0.001 0.000 0.261 102 G C 0.615 175.491 174.900 -0.039 0.000 1.000 102 G CA 0.508 45.584 45.100 -0.041 0.000 0.718 102 G HN 1.876 nan 8.290 nan 0.000 0.519 103 A N -1.463 121.317 122.820 -0.067 0.000 2.237 103 A HA 0.129 4.450 4.320 0.001 0.000 0.281 103 A C -0.720 176.939 177.584 0.125 0.000 1.414 103 A CA 0.985 52.992 52.037 -0.050 0.000 0.733 103 A CB -1.438 17.466 19.000 -0.160 0.000 1.168 103 A HN 1.031 nan 8.150 nan 0.000 0.347 104 P HA 0.268 nan 4.420 nan 0.000 0.269 104 P C 0.786 178.223 177.300 0.229 0.000 1.215 104 P CA -0.276 62.913 63.100 0.148 0.000 0.780 104 P CB 0.530 32.301 31.700 0.119 0.000 0.898 105 D N 0.623 121.125 120.400 0.171 0.000 2.133 105 D HA -0.175 4.466 4.640 0.001 0.000 0.195 105 D C 1.173 177.606 176.300 0.223 0.000 0.997 105 D CA 1.492 55.611 54.000 0.198 0.000 0.840 105 D CB -0.362 40.514 40.800 0.127 0.000 0.947 105 D HN 0.409 nan 8.370 nan 0.000 0.452 106 D N 0.257 120.760 120.400 0.170 0.000 2.117 106 D HA -0.095 4.545 4.640 0.001 0.000 0.197 106 D C 2.032 178.437 176.300 0.175 0.000 0.987 106 D CA 1.393 55.480 54.000 0.145 0.000 0.829 106 D CB -0.377 40.492 40.800 0.114 0.000 0.961 106 D HN 0.172 nan 8.370 nan 0.000 0.460 107 A N 0.163 123.131 122.820 0.246 0.000 1.933 107 A HA -0.152 4.168 4.320 0.001 0.000 0.218 107 A C 2.094 179.859 177.584 0.302 0.000 1.175 107 A CA 0.952 53.181 52.037 0.321 0.000 0.628 107 A CB -0.893 18.364 19.000 0.427 0.000 0.814 107 A HN 0.256 nan 8.150 nan 0.000 0.444 108 F N 0.885 120.928 119.950 0.154 0.000 2.113 108 F HA -0.093 4.435 4.527 0.001 0.000 0.297 108 F C 2.137 177.842 175.800 -0.158 0.000 1.103 108 F CA 2.068 59.957 58.000 -0.184 0.000 1.248 108 F CB -0.316 38.636 39.000 -0.080 0.000 0.999 108 F HN 0.341 nan 8.300 nan 0.000 0.475 109 E N -0.565 119.601 120.200 -0.057 0.000 2.110 109 E HA -0.177 4.173 4.350 0.001 0.000 0.193 109 E C 2.089 178.596 176.600 -0.156 0.000 0.988 109 E CA 1.845 58.162 56.400 -0.138 0.000 0.804 109 E CB -0.328 29.387 29.700 0.025 0.000 0.745 109 E HN 0.367 nan 8.360 nan 0.000 0.458 110 T N 1.404 115.926 114.554 -0.053 0.000 2.746 110 T HA -0.144 4.207 4.350 0.001 0.000 0.267 110 T C 1.828 176.534 174.700 0.010 0.000 1.039 110 T CA 0.768 62.879 62.100 0.018 0.000 1.142 110 T CB -0.208 68.713 68.868 0.087 0.000 0.866 110 T HN 0.037 nan 8.240 nan 0.000 0.444 111 L N 1.096 122.236 121.223 -0.138 0.000 2.046 111 L HA 0.020 4.360 4.340 0.001 0.000 0.208 111 L C 2.530 179.284 176.870 -0.192 0.000 1.077 111 L CA 1.720 56.452 54.840 -0.180 0.000 0.747 111 L CB -0.386 41.342 42.059 -0.551 0.000 0.896 111 L HN 0.040 nan 8.230 nan 0.000 0.432 112 R N -0.951 119.271 120.500 -0.463 0.000 2.152 112 R HA -0.115 4.226 4.340 0.001 0.000 0.232 112 R C 2.090 178.240 176.300 -0.250 0.000 1.117 112 R CA 0.995 56.839 56.100 -0.428 0.000 0.981 112 R CB -0.296 29.646 30.300 -0.597 0.000 0.870 112 R HN 0.537 nan 8.270 nan 0.000 0.451 113 A N -0.376 122.309 122.820 -0.225 0.000 2.067 113 A HA -0.138 4.182 4.320 0.001 0.000 0.219 113 A C 1.249 178.531 177.584 -0.504 0.000 1.158 113 A CA 1.139 52.986 52.037 -0.317 0.000 0.661 113 A CB -0.220 18.590 19.000 -0.317 0.000 0.801 113 A HN 0.389 nan 8.150 nan 0.000 0.452 114 H N -3.570 115.362 119.070 -0.231 0.000 3.046 114 H HA 0.326 4.883 4.556 0.001 0.000 0.262 114 H C -0.866 173.999 175.328 -0.772 0.000 1.044 114 H CA 0.072 55.844 56.048 -0.460 0.000 1.209 114 H CB 0.591 30.038 29.762 -0.524 0.000 1.507 114 H HN 0.453 nan 8.280 nan 0.000 0.507 115 F N 0.959 120.832 119.950 -0.129 0.000 2.588 115 F HA 0.251 4.778 4.527 0.001 0.000 0.310 115 F C 0.520 176.229 175.800 -0.152 0.000 1.082 115 F CA -1.122 56.787 58.000 -0.152 0.000 0.929 115 F CB 1.489 40.362 39.000 -0.213 0.000 1.254 115 F HN -0.169 nan 8.300 nan 0.000 0.455 116 S N 0.058 115.808 115.700 0.084 0.000 2.600 116 S HA 0.113 4.584 4.470 0.001 0.000 0.265 116 S C 0.523 175.132 174.600 0.016 0.000 1.325 116 S CA -0.491 57.724 58.200 0.024 0.000 1.002 116 S CB 0.840 64.059 63.200 0.031 0.000 0.921 116 S HN 0.611 nan 8.310 nan 0.000 0.554 117 D N 0.655 121.057 120.400 0.003 0.000 2.149 117 D HA -0.113 4.527 4.640 0.001 0.000 0.198 117 D C 1.788 178.105 176.300 0.029 0.000 0.990 117 D CA 1.651 55.660 54.000 0.015 0.000 0.839 117 D CB -0.347 40.472 40.800 0.032 0.000 0.948 117 D HN 0.866 nan 8.370 nan 0.000 0.460 118 E N 0.673 120.895 120.200 0.036 0.000 2.051 118 E HA -0.201 4.150 4.350 0.001 0.000 0.192 118 E C 1.740 178.371 176.600 0.052 0.000 0.991 118 E CA 0.988 57.418 56.400 0.049 0.000 0.799 118 E CB 0.092 29.823 29.700 0.052 0.000 0.748 118 E HN 0.302 nan 8.360 nan 0.000 0.449 119 E N 0.262 120.494 120.200 0.053 0.000 2.085 119 E HA -0.193 4.158 4.350 0.001 0.000 0.194 119 E C 2.202 178.770 176.600 -0.053 0.000 0.994 119 E CA 1.235 57.660 56.400 0.043 0.000 0.801 119 E CB -0.101 29.684 29.700 0.142 0.000 0.743 119 E HN 0.396 nan 8.360 nan 0.000 0.453 120 I N 0.552 121.082 120.570 -0.066 0.000 2.286 120 I HA -0.250 3.921 4.170 0.001 0.000 0.248 120 I C 2.270 178.384 176.117 -0.005 0.000 1.115 120 I CA 0.711 61.934 61.300 -0.130 0.000 1.392 120 I CB -0.149 37.758 38.000 -0.155 0.000 1.065 120 I HN 0.003 nan 8.210 nan 0.000 0.418 121 V N 0.915 120.854 119.914 0.042 0.000 2.295 121 V HA -0.285 3.836 4.120 0.001 0.000 0.246 121 V C 2.393 178.543 176.094 0.093 0.000 1.049 121 V CA 1.828 64.175 62.300 0.079 0.000 1.024 121 V CB -0.759 31.105 31.823 0.069 0.000 0.648 121 V HN 0.389 nan 8.190 nan 0.000 0.447 122 K N -0.073 120.382 120.400 0.091 0.000 2.032 122 K HA -0.148 4.172 4.320 0.001 0.000 0.209 122 K C 2.074 178.721 176.600 0.077 0.000 1.048 122 K CA 1.767 58.129 56.287 0.125 0.000 0.927 122 K CB -0.396 32.163 32.500 0.099 0.000 0.712 122 K HN 0.371 nan 8.250 nan 0.000 0.441 123 I N 0.967 121.538 120.570 0.001 0.000 2.163 123 I HA -0.301 3.870 4.170 0.001 0.000 0.243 123 I C 2.200 178.364 176.117 0.078 0.000 1.085 123 I CA 1.459 62.742 61.300 -0.029 0.000 1.347 123 I CB -0.425 37.457 38.000 -0.195 0.000 1.044 123 I HN 0.209 nan 8.210 nan 0.000 0.408 124 T N 0.050 114.696 114.554 0.153 0.000 2.821 124 T HA -0.105 4.245 4.350 0.001 0.000 0.267 124 T C 1.974 176.734 174.700 0.099 0.000 1.046 124 T CA 1.125 63.342 62.100 0.195 0.000 1.139 124 T CB -0.267 68.784 68.868 0.304 0.000 0.871 124 T HN 0.106 nan 8.240 nan 0.000 0.454 125 V N 1.765 121.739 119.914 0.101 0.000 2.343 125 V HA -0.151 3.970 4.120 0.001 0.000 0.247 125 V C 2.912 179.061 176.094 0.092 0.000 1.051 125 V CA 1.595 63.949 62.300 0.090 0.000 1.036 125 V CB -1.218 30.680 31.823 0.124 0.000 0.654 125 V HN 0.526 nan 8.190 nan 0.000 0.451 126 A N 0.083 122.962 122.820 0.098 0.000 1.908 126 A HA -0.198 4.123 4.320 0.001 0.000 0.218 126 A C 2.174 179.788 177.584 0.050 0.000 1.181 126 A CA 2.016 54.099 52.037 0.077 0.000 0.627 126 A CB -0.570 18.459 19.000 0.049 0.000 0.818 126 A HN 0.515 nan 8.150 nan 0.000 0.445 127 I N -0.276 120.311 120.570 0.028 0.000 2.226 127 I HA -0.220 3.951 4.170 0.001 0.000 0.245 127 I C 2.697 178.809 176.117 -0.008 0.000 1.100 127 I CA 1.152 62.447 61.300 -0.008 0.000 1.374 127 I CB -0.629 37.338 38.000 -0.055 0.000 1.057 127 I HN 0.397 nan 8.210 nan 0.000 0.413 128 G N 0.462 109.259 108.800 -0.004 0.000 2.418 128 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 128 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 128 G C 1.872 176.763 174.900 -0.015 0.000 1.158 128 G CA 0.858 45.946 45.100 -0.020 0.000 0.771 128 G HN 0.495 nan 8.290 nan 0.000 0.545 129 A N 0.613 123.445 122.820 0.021 0.000 1.877 129 A HA -0.016 4.304 4.320 0.001 0.000 0.216 129 A C 2.366 180.014 177.584 0.108 0.000 1.186 129 A CA 1.711 53.767 52.037 0.032 0.000 0.620 129 A CB -0.407 18.663 19.000 0.115 0.000 0.822 129 A HN 0.445 nan 8.150 nan 0.000 0.443 130 I N 0.375 121.042 120.570 0.162 0.000 2.439 130 I HA -0.166 4.005 4.170 0.001 0.000 0.251 130 I C 1.797 178.012 176.117 0.163 0.000 1.139 130 I CA 1.319 62.763 61.300 0.240 0.000 1.438 130 I CB -0.481 37.602 38.000 0.139 0.000 1.085 130 I HN 0.283 nan 8.210 nan 0.000 0.427 131 N N -0.197 118.540 118.700 0.061 0.000 2.223 131 N HA -0.155 4.586 4.740 0.001 0.000 0.185 131 N C 1.639 177.142 175.510 -0.012 0.000 1.016 131 N CA 1.876 54.935 53.050 0.016 0.000 0.863 131 N CB -0.100 38.371 38.487 -0.025 0.000 0.983 131 N HN 0.427 nan 8.380 nan 0.000 0.429 132 T N -0.284 114.236 114.554 -0.056 0.000 2.770 132 T HA -0.086 4.264 4.350 0.001 0.000 0.263 132 T C 1.521 176.142 174.700 -0.131 0.000 1.039 132 T CA 0.821 62.825 62.100 -0.160 0.000 1.142 132 T CB -0.323 68.376 68.868 -0.282 0.000 0.868 132 T HN 0.381 nan 8.240 nan 0.000 0.435 133 W N 2.090 123.390 121.300 0.000 0.000 2.338 133 W HA -0.116 4.545 4.660 0.000 0.000 0.304 133 W C 2.387 178.910 176.519 0.007 0.000 1.212 133 W CA 0.268 57.629 57.345 0.027 0.000 1.264 133 W CB -0.379 29.157 29.460 0.128 0.000 1.142 133 W HN 0.199 nan 8.180 nan 0.000 0.512 134 N N 0.156 119.009 118.700 0.255 0.000 2.166 134 N HA -0.129 4.611 4.740 0.001 0.000 0.186 134 N C 1.566 177.093 175.510 0.027 0.000 1.019 134 N CA 1.376 54.516 53.050 0.151 0.000 0.856 134 N CB -0.645 37.910 38.487 0.114 0.000 0.993 134 N HN 0.243 nan 8.380 nan 0.000 0.426 135 R N 0.326 120.803 120.500 -0.038 0.000 2.092 135 R HA 0.086 4.426 4.340 0.001 0.000 0.231 135 R C 2.234 178.365 176.300 -0.282 0.000 1.119 135 R CA 0.739 56.755 56.100 -0.139 0.000 0.970 135 R CB -0.231 29.984 30.300 -0.141 0.000 0.864 135 R HN 0.232 nan 8.270 nan 0.000 0.440 136 I N 0.377 120.773 120.570 -0.290 0.000 2.142 136 I HA -0.264 3.906 4.170 0.001 0.000 0.240 136 I C 2.600 178.438 176.117 -0.465 0.000 1.078 136 I CA 1.374 62.362 61.300 -0.520 0.000 1.343 136 I CB -0.403 37.355 38.000 -0.402 0.000 1.046 136 I HN 0.185 nan 8.210 nan 0.000 0.405 137 A N 0.357 123.073 122.820 -0.174 0.000 1.877 137 A HA -0.141 4.180 4.320 0.001 0.000 0.216 137 A C 2.418 179.956 177.584 -0.077 0.000 1.186 137 A CA 1.815 53.784 52.037 -0.112 0.000 0.620 137 A CB -0.997 18.028 19.000 0.040 0.000 0.822 137 A HN 0.233 nan 8.150 nan 0.000 0.443 138 V N -0.015 119.867 119.914 -0.053 0.000 2.358 138 V HA -0.147 3.974 4.120 0.001 0.000 0.246 138 V C 2.826 178.867 176.094 -0.089 0.000 1.047 138 V CA 1.843 64.124 62.300 -0.032 0.000 1.035 138 V CB -1.500 30.315 31.823 -0.012 0.000 0.658 138 V HN 0.614 nan 8.190 nan 0.000 0.452 139 G N -0.534 108.125 108.800 -0.236 0.000 2.442 139 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 139 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 139 G C 1.103 175.893 174.900 -0.184 0.000 1.141 139 G CA 0.807 45.704 45.100 -0.337 0.000 0.763 139 G HN 0.520 nan 8.290 nan 0.000 0.554 140 F N -0.143 119.788 119.950 -0.032 0.000 2.653 140 F HA 0.433 4.961 4.527 0.001 0.000 0.304 140 F C 0.981 176.782 175.800 0.001 0.000 1.092 140 F CA -1.218 56.782 58.000 -0.001 0.000 1.279 140 F CB 0.210 39.231 39.000 0.036 0.000 1.044 140 F HN -0.084 nan 8.300 nan 0.000 0.564 141 R N 0.175 120.750 120.500 0.124 0.000 3.422 141 R HA -0.171 4.169 4.340 0.001 0.000 0.267 141 R C -0.094 176.241 176.300 0.059 0.000 1.074 141 R CA 0.464 56.612 56.100 0.081 0.000 0.718 141 R CB -2.745 27.603 30.300 0.080 0.000 1.157 141 R HN 0.165 nan 8.270 nan 0.000 0.440 142 S N 1.715 117.412 115.700 -0.005 0.000 2.552 142 S HA 0.059 4.530 4.470 0.001 0.000 0.289 142 S C 0.734 175.350 174.600 0.027 0.000 1.304 142 S CA -0.173 57.930 58.200 -0.160 0.000 1.063 142 S CB 0.841 63.579 63.200 -0.770 0.000 0.848 142 S HN 0.079 nan 8.310 nan 0.000 0.499 143 Q N 2.597 122.471 119.800 0.124 0.000 2.325 143 Q HA 0.251 4.591 4.340 0.001 0.000 0.262 143 Q C -0.149 176.068 176.000 0.361 0.000 0.968 143 Q CA -0.571 55.344 55.803 0.186 0.000 0.877 143 Q CB 1.265 30.035 28.738 0.054 0.000 1.253 143 Q HN 0.877 nan 8.270 nan 0.000 0.448 144 H N 0.653 119.930 119.070 0.345 0.000 2.607 144 H HA 0.520 5.077 4.556 0.001 0.000 0.367 144 H C -2.261 173.106 175.328 0.065 0.000 1.181 144 H CA -1.868 54.267 56.048 0.144 0.000 1.402 144 H CB -0.325 29.407 29.762 -0.051 0.000 1.474 144 H HN 0.240 nan 8.280 nan 0.000 0.596 145 P HA 0.102 nan 4.420 nan 0.000 0.268 145 P C -0.847 176.536 177.300 0.138 0.000 1.205 145 P CA -0.411 62.742 63.100 0.088 0.000 0.771 145 P CB 0.814 32.548 31.700 0.056 0.000 0.858 146 V N 3.368 123.310 119.914 0.047 0.000 2.417 146 V HA 0.152 4.273 4.120 0.001 0.000 0.291 146 V C 0.605 176.725 176.094 0.043 0.000 1.024 146 V CA -0.701 61.634 62.300 0.059 0.000 0.861 146 V CB 1.169 32.996 31.823 0.006 0.000 0.985 146 V HN 0.522 nan 8.190 nan 0.000 0.436 147 E N 2.617 122.846 120.200 0.048 0.000 2.408 147 E HA 0.378 4.729 4.350 0.001 0.000 0.259 147 E C 0.415 177.026 176.600 0.020 0.000 1.110 147 E CA -0.044 56.373 56.400 0.027 0.000 0.929 147 E CB 1.031 30.745 29.700 0.023 0.000 0.971 147 E HN 0.761 nan 8.360 nan 0.000 0.438 148 A N 0.000 122.827 122.820 0.012 0.000 2.254 148 A HA 0.000 4.320 4.320 0.001 0.000 0.244 148 A CA 0.000 52.043 52.037 0.009 0.000 0.836 148 A CB 0.000 19.003 19.000 0.006 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486