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 1jfz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMKMLEQLEK KLGYTFKDKS LLEKALTHVS YSKKEHYETL EFLGDALVNF DATA SEQUENCE FIVDLLVQYS PNKREGFLSP LKAYLISEEF FNLLAQKLEL HKFIRIKRGK DATA SEQUENCE INETIIGDVF EALWAAVYID SGRDANFTRE LFYKLFKEDI LSAIKEGR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.995 3.960 0.058 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 1 M N -1.927 117.676 119.600 0.006 0.000 7.319 1 M HA -0.163 4.351 4.480 0.058 0.000 0.250 1 M C -0.478 175.834 176.300 0.019 0.000 0.480 1 M CA 1.750 57.058 55.300 0.013 0.000 1.311 1 M CB -0.609 32.000 32.600 0.015 0.000 0.421 1 M HN 0.449 nan 8.290 nan 0.000 0.224 2 K N -0.072 120.341 120.400 0.021 0.000 2.745 2 K HA 0.300 4.654 4.320 0.058 0.000 0.223 2 K C 0.284 176.902 176.600 0.031 0.000 1.057 2 K CA 0.752 57.051 56.287 0.021 0.000 1.217 2 K CB -0.031 32.477 32.500 0.013 0.000 0.993 2 K HN 0.574 nan 8.250 nan 0.000 0.478 3 M N -1.697 117.937 119.600 0.056 0.000 1.510 3 M HA 0.055 4.570 4.480 0.058 0.000 0.180 3 M C 0.676 177.091 176.300 0.192 0.000 1.059 3 M CA 0.338 55.703 55.300 0.109 0.000 0.775 3 M CB 0.216 32.857 32.600 0.067 0.000 1.664 3 M HN 0.053 nan 8.290 nan 0.000 0.630 4 L N 1.373 122.660 121.223 0.108 0.000 2.081 4 L HA -0.246 4.128 4.340 0.058 0.000 0.212 4 L C 1.709 178.583 176.870 0.007 0.000 1.080 4 L CA 1.984 56.848 54.840 0.041 0.000 0.754 4 L CB -0.753 41.289 42.059 -0.028 0.000 0.893 4 L HN 0.471 nan 8.230 nan 0.000 0.433 5 E N -0.501 119.715 120.200 0.026 0.000 2.171 5 E HA -0.270 4.114 4.350 0.058 0.000 0.197 5 E C 2.064 178.675 176.600 0.019 0.000 0.997 5 E CA 0.947 57.354 56.400 0.013 0.000 0.810 5 E CB -0.199 29.512 29.700 0.018 0.000 0.738 5 E HN 0.561 nan 8.360 nan 0.000 0.467 6 Q N 0.522 120.365 119.800 0.071 0.000 2.137 6 Q HA -0.043 4.331 4.340 0.058 0.000 0.198 6 Q C 2.311 178.321 176.000 0.015 0.000 0.960 6 Q CA 0.601 56.465 55.803 0.101 0.000 0.847 6 Q CB -0.407 28.451 28.738 0.199 0.000 0.915 6 Q HN 0.272 nan 8.270 nan 0.000 0.448 7 L N 1.517 122.623 121.223 -0.194 0.000 2.093 7 L HA -0.106 4.269 4.340 0.058 0.000 0.208 7 L C 1.740 178.439 176.870 -0.284 0.000 1.085 7 L CA 1.793 56.243 54.840 -0.650 0.000 0.755 7 L CB -0.470 40.763 42.059 -1.376 0.000 0.904 7 L HN 0.128 nan 8.230 nan 0.000 0.435 8 E N -0.400 119.711 120.200 -0.148 0.000 2.153 8 E HA -0.283 4.102 4.350 0.058 0.000 0.194 8 E C 2.017 178.606 176.600 -0.019 0.000 0.988 8 E CA 1.328 57.706 56.400 -0.036 0.000 0.811 8 E CB -0.095 29.600 29.700 -0.008 0.000 0.746 8 E HN 0.383 nan 8.360 nan 0.000 0.466 9 K N 1.250 121.637 120.400 -0.022 0.000 2.167 9 K HA -0.091 4.264 4.320 0.058 0.000 0.203 9 K C 1.782 178.380 176.600 -0.004 0.000 1.052 9 K CA 0.957 57.242 56.287 -0.003 0.000 0.956 9 K CB 0.275 32.779 32.500 0.007 0.000 0.735 9 K HN -0.112 nan 8.250 nan 0.000 0.451 10 K N 0.394 120.781 120.400 -0.020 0.000 2.031 10 K HA -0.099 4.256 4.320 0.058 0.000 0.205 10 K C 1.971 178.559 176.600 -0.021 0.000 1.049 10 K CA 0.749 57.028 56.287 -0.014 0.000 0.939 10 K CB -0.677 31.817 32.500 -0.010 0.000 0.717 10 K HN 0.096 nan 8.250 nan 0.000 0.438 11 L N 0.900 122.099 121.223 -0.040 0.000 2.013 11 L HA -0.131 4.244 4.340 0.058 0.000 0.212 11 L C 1.278 178.162 176.870 0.023 0.000 1.073 11 L CA 2.595 57.421 54.840 -0.024 0.000 0.753 11 L CB -1.055 40.987 42.059 -0.028 0.000 0.890 11 L HN 0.688 nan 8.230 nan 0.000 0.432 12 G N -3.088 105.740 108.800 0.047 0.000 2.130 12 G HA2 -0.306 3.688 3.960 0.058 0.000 0.216 12 G HA3 -0.306 3.688 3.960 0.058 0.000 0.216 12 G C -0.118 174.895 174.900 0.188 0.000 0.999 12 G CA 0.111 45.254 45.100 0.072 0.000 0.686 12 G HN 0.444 nan 8.290 nan 0.000 0.515 13 Y N 0.302 120.610 120.300 0.014 0.000 2.436 13 Y HA 0.575 5.156 4.550 0.052 0.000 0.327 13 Y C -0.486 175.430 175.900 0.028 0.000 1.138 13 Y CA -0.410 57.704 58.100 0.023 0.000 1.042 13 Y CB 1.501 39.967 38.460 0.009 0.000 1.302 13 Y HN 0.143 nan 8.280 nan 0.000 0.439 14 T N 6.975 121.135 114.554 -0.657 0.000 2.767 14 T HA 0.446 4.831 4.350 0.058 0.000 0.284 14 T C -0.738 173.454 174.700 -0.847 0.000 0.973 14 T CA -0.189 61.621 62.100 -0.485 0.000 0.996 14 T CB 0.127 68.835 68.868 -0.266 0.000 0.927 14 T HN 0.353 nan 8.240 nan 0.000 0.456 15 F N 2.145 121.798 119.950 -0.495 0.000 2.382 15 F HA 0.337 4.893 4.527 0.050 0.000 0.331 15 F C 1.797 177.489 175.800 -0.180 0.000 1.121 15 F CA -0.513 57.312 58.000 -0.293 0.000 1.183 15 F CB 1.046 39.995 39.000 -0.086 0.000 1.207 15 F HN 0.512 nan 8.300 nan 0.000 0.555 16 K N -0.073 120.356 120.400 0.049 0.000 2.098 16 K HA -0.035 4.320 4.320 0.058 0.000 0.203 16 K C -0.114 176.539 176.600 0.087 0.000 1.051 16 K CA 0.849 57.158 56.287 0.037 0.000 0.957 16 K CB 0.040 32.549 32.500 0.015 0.000 0.738 16 K HN 0.388 nan 8.250 nan 0.000 0.447 17 D N 1.072 121.573 120.400 0.168 0.000 2.460 17 D HA 0.111 4.786 4.640 0.058 0.000 0.232 17 D C 0.349 176.728 176.300 0.132 0.000 1.079 17 D CA -0.183 53.898 54.000 0.134 0.000 0.864 17 D CB 1.399 42.272 40.800 0.121 0.000 1.048 17 D HN -0.277 nan 8.370 nan 0.000 0.523 18 K N 0.976 121.404 120.400 0.047 0.000 2.057 18 K HA -0.124 4.230 4.320 0.058 0.000 0.207 18 K C 1.947 178.488 176.600 -0.098 0.000 1.049 18 K CA 1.470 57.730 56.287 -0.045 0.000 0.931 18 K CB -0.330 32.153 32.500 -0.027 0.000 0.714 18 K HN 0.451 nan 8.250 nan 0.000 0.440 19 S N 0.216 115.895 115.700 -0.036 0.000 2.469 19 S HA -0.130 4.375 4.470 0.058 0.000 0.238 19 S C 1.831 176.407 174.600 -0.040 0.000 0.998 19 S CA 0.849 59.032 58.200 -0.029 0.000 0.957 19 S CB -0.339 62.864 63.200 0.005 0.000 0.764 19 S HN 0.164 nan 8.310 nan 0.000 0.514 20 L N 0.807 122.011 121.223 -0.032 0.000 2.027 20 L HA 0.156 4.531 4.340 0.058 0.000 0.206 20 L C 2.300 179.078 176.870 -0.153 0.000 1.074 20 L CA 1.467 56.305 54.840 -0.003 0.000 0.745 20 L CB -1.020 41.136 42.059 0.161 0.000 0.898 20 L HN 0.432 nan 8.230 nan 0.000 0.433 21 L N -0.241 120.677 121.223 -0.509 0.000 2.012 21 L HA -0.215 4.159 4.340 0.058 0.000 0.210 21 L C 2.355 179.024 176.870 -0.335 0.000 1.073 21 L CA 1.856 56.239 54.840 -0.763 0.000 0.748 21 L CB -0.954 40.357 42.059 -1.247 0.000 0.891 21 L HN 0.430 nan 8.230 nan 0.000 0.431 22 E N -0.332 119.734 120.200 -0.222 0.000 2.077 22 E HA -0.291 4.094 4.350 0.058 0.000 0.193 22 E C 2.135 178.715 176.600 -0.033 0.000 0.989 22 E CA 1.373 57.710 56.400 -0.105 0.000 0.800 22 E CB -0.307 29.358 29.700 -0.058 0.000 0.746 22 E HN 0.523 nan 8.360 nan 0.000 0.452 23 K N 1.107 121.499 120.400 -0.012 0.000 2.103 23 K HA -0.154 4.201 4.320 0.058 0.000 0.207 23 K C 2.098 178.760 176.600 0.102 0.000 1.048 23 K CA 1.270 57.589 56.287 0.053 0.000 0.930 23 K CB -0.111 32.413 32.500 0.040 0.000 0.716 23 K HN 0.095 nan 8.250 nan 0.000 0.444 24 A N 0.776 123.624 122.820 0.045 0.000 2.067 24 A HA -0.017 4.338 4.320 0.058 0.000 0.219 24 A C 1.861 179.475 177.584 0.050 0.000 1.158 24 A CA 0.893 52.973 52.037 0.071 0.000 0.661 24 A CB -0.217 18.778 19.000 -0.009 0.000 0.801 24 A HN 0.329 nan 8.150 nan 0.000 0.452 25 L N -0.620 120.617 121.223 0.024 0.000 2.567 25 L HA 0.091 4.465 4.340 0.058 0.000 0.225 25 L C 0.110 177.052 176.870 0.120 0.000 1.119 25 L CA 0.118 54.971 54.840 0.021 0.000 0.871 25 L CB 0.039 42.088 42.059 -0.016 0.000 1.036 25 L HN 0.057 nan 8.230 nan 0.000 0.459 26 T N 0.039 114.716 114.554 0.204 0.000 2.744 26 T HA 0.164 4.549 4.350 0.058 0.000 0.291 26 T C -0.144 174.807 174.700 0.419 0.000 0.957 26 T CA -0.317 61.912 62.100 0.216 0.000 1.002 26 T CB 0.637 69.601 68.868 0.159 0.000 0.919 26 T HN 0.070 nan 8.240 nan 0.000 0.468 27 H N 2.886 122.126 119.070 0.284 0.000 2.629 27 H HA 0.145 4.732 4.556 0.052 0.000 0.357 27 H C 1.330 176.655 175.328 -0.005 0.000 1.121 27 H CA -0.278 55.877 56.048 0.179 0.000 1.406 27 H CB 1.252 31.140 29.762 0.211 0.000 1.456 27 H HN 0.454 nan 8.280 nan 0.000 0.579 28 V N 3.961 123.444 119.914 -0.719 0.000 2.568 28 V HA -0.256 3.898 4.120 0.058 0.000 0.253 28 V C 2.256 178.249 176.094 -0.168 0.000 1.072 28 V CA 2.669 64.487 62.300 -0.803 0.000 1.084 28 V CB -0.797 30.261 31.823 -1.276 0.000 0.676 28 V HN 0.875 nan 8.190 nan 0.000 0.469 29 S N -1.378 114.493 115.700 0.286 0.000 2.440 29 S HA -0.267 4.237 4.470 0.058 0.000 0.238 29 S C 1.919 176.626 174.600 0.179 0.000 1.010 29 S CA 1.894 60.246 58.200 0.253 0.000 0.972 29 S CB -0.735 62.625 63.200 0.267 0.000 0.774 29 S HN 0.816 nan 8.310 nan 0.000 0.501 30 Y N 1.464 121.828 120.300 0.106 0.000 2.343 30 Y HA 0.390 4.981 4.550 0.067 0.000 0.294 30 Y C 1.040 176.970 175.900 0.050 0.000 1.122 30 Y CA 0.750 58.894 58.100 0.075 0.000 1.173 30 Y CB 0.368 38.892 38.460 0.107 0.000 1.077 30 Y HN 0.392 nan 8.280 nan 0.000 0.542 31 S N -0.063 115.762 115.700 0.208 0.000 2.776 31 S HA 0.270 4.775 4.470 0.058 0.000 0.284 31 S C -0.220 174.435 174.600 0.092 0.000 1.160 31 S CA -0.808 57.468 58.200 0.126 0.000 1.051 31 S CB 0.732 64.064 63.200 0.219 0.000 1.037 31 S HN 0.351 nan 8.310 nan 0.000 0.485 32 K N 3.395 123.813 120.400 0.030 0.000 2.504 32 K HA 0.154 4.509 4.320 0.058 0.000 0.195 32 K C 1.502 178.191 176.600 0.147 0.000 1.036 32 K CA 0.584 56.883 56.287 0.020 0.000 0.984 32 K CB 0.206 32.695 32.500 -0.019 0.000 0.788 32 K HN 0.389 nan 8.250 nan 0.000 0.488 33 K N 0.615 121.092 120.400 0.127 0.000 2.276 33 K HA 0.066 4.420 4.320 0.058 0.000 0.198 33 K C -0.129 176.524 176.600 0.089 0.000 1.052 33 K CA 0.602 56.944 56.287 0.092 0.000 0.984 33 K CB 0.748 33.280 32.500 0.053 0.000 0.836 33 K HN 0.011 nan 8.250 nan 0.000 0.490 34 E N 1.341 121.618 120.200 0.129 0.000 2.923 34 E HA 0.093 4.478 4.350 0.058 0.000 0.266 34 E C -1.012 175.670 176.600 0.136 0.000 1.157 34 E CA -0.275 56.173 56.400 0.081 0.000 0.795 34 E CB 0.802 30.546 29.700 0.073 0.000 1.454 34 E HN 0.362 nan 8.360 nan 0.000 0.386 35 H N -0.758 118.316 119.070 0.006 0.000 2.906 35 H HA 0.242 4.831 4.556 0.054 0.000 0.337 35 H C 0.320 175.639 175.328 -0.015 0.000 1.257 35 H CA -0.781 55.259 56.048 -0.015 0.000 1.192 35 H CB 0.484 30.173 29.762 -0.122 0.000 1.912 35 H HN 0.207 nan 8.280 nan 0.000 0.573 36 Y N -0.983 119.367 120.300 0.083 0.000 2.544 36 Y HA 0.148 4.753 4.550 0.093 0.000 0.286 36 Y C 2.088 177.989 175.900 0.001 0.000 1.141 36 Y CA 0.555 58.675 58.100 0.032 0.000 1.299 36 Y CB -0.344 38.168 38.460 0.088 0.000 1.030 36 Y HN 0.741 nan 8.280 nan 0.000 0.543 37 E N 0.897 120.970 120.200 -0.211 0.000 2.114 37 E HA -0.229 4.156 4.350 0.058 0.000 0.199 37 E C 1.360 177.973 176.600 0.022 0.000 1.008 37 E CA 2.260 58.609 56.400 -0.085 0.000 0.810 37 E CB -0.036 29.568 29.700 -0.160 0.000 0.739 37 E HN 0.605 nan 8.360 nan 0.000 0.456 38 T N 0.732 115.256 114.554 -0.049 0.000 2.896 38 T HA -0.014 4.370 4.350 0.058 0.000 0.263 38 T C 1.888 176.678 174.700 0.152 0.000 1.050 38 T CA 0.623 62.745 62.100 0.037 0.000 1.140 38 T CB -0.056 68.797 68.868 -0.026 0.000 0.877 38 T HN 0.120 nan 8.240 nan 0.000 0.457 39 L N 1.053 122.358 121.223 0.136 0.000 2.046 39 L HA -0.093 4.281 4.340 0.058 0.000 0.208 39 L C 2.790 179.777 176.870 0.196 0.000 1.077 39 L CA 1.429 56.367 54.840 0.164 0.000 0.747 39 L CB -0.538 41.610 42.059 0.148 0.000 0.896 39 L HN 0.326 nan 8.230 nan 0.000 0.432 40 E N 0.214 120.568 120.200 0.256 0.000 2.097 40 E HA -0.305 4.080 4.350 0.058 0.000 0.196 40 E C 2.197 178.947 176.600 0.250 0.000 1.000 40 E CA 1.649 58.211 56.400 0.270 0.000 0.804 40 E CB -0.165 29.769 29.700 0.389 0.000 0.740 40 E HN 0.363 nan 8.360 nan 0.000 0.454 41 F N 1.454 121.465 119.950 0.100 0.000 2.095 41 F HA -0.214 4.346 4.527 0.055 0.000 0.298 41 F C 2.179 178.007 175.800 0.047 0.000 1.104 41 F CA 1.380 59.420 58.000 0.066 0.000 1.232 41 F CB -0.395 38.632 39.000 0.045 0.000 0.987 41 F HN 0.069 nan 8.300 nan 0.000 0.475 42 L N -0.590 120.704 121.223 0.119 0.000 2.005 42 L HA -0.090 4.285 4.340 0.058 0.000 0.207 42 L C 2.520 179.347 176.870 -0.070 0.000 1.072 42 L CA 1.808 56.649 54.840 0.002 0.000 0.744 42 L CB -1.386 40.736 42.059 0.105 0.000 0.895 42 L HN 0.304 nan 8.230 nan 0.000 0.433 43 G N -0.741 108.060 108.800 0.001 0.000 2.448 43 G HA2 -0.333 3.662 3.960 0.058 0.000 0.219 43 G HA3 -0.333 3.662 3.960 0.058 0.000 0.219 43 G C 1.273 176.127 174.900 -0.078 0.000 1.127 43 G CA 0.805 45.881 45.100 -0.040 0.000 0.766 43 G HN 0.425 nan 8.290 nan 0.000 0.552 44 D N 1.296 121.682 120.400 -0.024 0.000 2.092 44 D HA -0.085 4.589 4.640 0.058 0.000 0.193 44 D C 2.733 178.976 176.300 -0.095 0.000 0.994 44 D CA 1.476 55.474 54.000 -0.002 0.000 0.828 44 D CB -0.396 40.392 40.800 -0.020 0.000 0.963 44 D HN 0.242 nan 8.370 nan 0.000 0.450 45 A N 1.196 123.899 122.820 -0.195 0.000 1.898 45 A HA -0.064 4.290 4.320 0.058 0.000 0.216 45 A C 2.513 179.951 177.584 -0.244 0.000 1.181 45 A CA 0.890 52.802 52.037 -0.208 0.000 0.620 45 A CB -0.836 18.013 19.000 -0.252 0.000 0.819 45 A HN 0.394 nan 8.150 nan 0.000 0.442 46 L N 0.030 121.035 121.223 -0.363 0.000 1.956 46 L HA -0.191 4.184 4.340 0.058 0.000 0.216 46 L C 2.513 178.836 176.870 -0.912 0.000 1.073 46 L CA 2.302 56.754 54.840 -0.647 0.000 0.762 46 L CB -0.565 41.091 42.059 -0.672 0.000 0.889 46 L HN 0.277 nan 8.230 nan 0.000 0.433 47 V N 0.255 119.729 119.914 -0.733 0.000 2.343 47 V HA -0.301 3.853 4.120 0.058 0.000 0.247 47 V C 2.265 178.184 176.094 -0.292 0.000 1.051 47 V CA 2.088 63.961 62.300 -0.711 0.000 1.036 47 V CB -0.888 30.679 31.823 -0.426 0.000 0.654 47 V HN 0.594 nan 8.190 nan 0.000 0.451 48 N N -0.139 118.501 118.700 -0.100 0.000 2.205 48 N HA -0.244 4.530 4.740 0.058 0.000 0.186 48 N C 1.640 177.163 175.510 0.022 0.000 1.015 48 N CA 1.653 54.717 53.050 0.023 0.000 0.862 48 N CB -0.255 38.245 38.487 0.022 0.000 0.986 48 N HN 0.488 nan 8.380 nan 0.000 0.429 49 F N -0.044 119.789 119.950 -0.195 0.000 2.163 49 F HA 0.053 4.615 4.527 0.057 0.000 0.297 49 F C 1.527 177.355 175.800 0.047 0.000 1.094 49 F CA 0.926 58.856 58.000 -0.117 0.000 1.290 49 F CB -0.544 38.329 39.000 -0.212 0.000 1.017 49 F HN -0.050 nan 8.300 nan 0.000 0.483 50 F N 0.800 120.420 119.950 -0.549 0.000 2.161 50 F HA -0.160 4.396 4.527 0.047 0.000 0.300 50 F C 2.391 178.100 175.800 -0.151 0.000 1.089 50 F CA 1.110 58.767 58.000 -0.571 0.000 1.282 50 F CB -1.349 37.183 39.000 -0.781 0.000 1.010 50 F HN 0.048 nan 8.300 nan 0.000 0.485 51 I N -1.366 119.278 120.570 0.122 0.000 2.480 51 I HA -0.165 4.040 4.170 0.058 0.000 0.251 51 I C 2.199 178.365 176.117 0.083 0.000 1.124 51 I CA 0.385 61.793 61.300 0.180 0.000 1.444 51 I CB -0.228 37.905 38.000 0.221 0.000 1.098 51 I HN -0.181 nan 8.210 nan 0.000 0.428 52 V N 0.408 120.345 119.914 0.038 0.000 2.548 52 V HA -0.265 3.890 4.120 0.058 0.000 0.249 52 V C 2.148 178.256 176.094 0.024 0.000 1.055 52 V CA 1.804 64.129 62.300 0.041 0.000 1.065 52 V CB -0.522 31.340 31.823 0.065 0.000 0.681 52 V HN 0.418 nan 8.190 nan 0.000 0.462 53 D N 0.320 120.694 120.400 -0.045 0.000 2.103 53 D HA -0.177 4.498 4.640 0.058 0.000 0.190 53 D C 2.128 178.441 176.300 0.021 0.000 0.997 53 D CA 1.588 55.559 54.000 -0.049 0.000 0.833 53 D CB -0.226 40.444 40.800 -0.216 0.000 0.961 53 D HN 0.329 nan 8.370 nan 0.000 0.447 54 L N -0.139 121.110 121.223 0.042 0.000 2.042 54 L HA -0.195 4.179 4.340 0.058 0.000 0.210 54 L C 2.566 179.519 176.870 0.139 0.000 1.076 54 L CA 0.522 55.396 54.840 0.057 0.000 0.749 54 L CB -0.369 41.642 42.059 -0.081 0.000 0.893 54 L HN 0.164 nan 8.230 nan 0.000 0.432 55 L N -0.615 120.656 121.223 0.081 0.000 1.989 55 L HA -0.207 4.167 4.340 0.058 0.000 0.211 55 L C 2.406 179.327 176.870 0.085 0.000 1.071 55 L CA 1.678 56.567 54.840 0.082 0.000 0.749 55 L CB -0.493 41.597 42.059 0.051 0.000 0.890 55 L HN -0.089 nan 8.230 nan 0.000 0.431 56 V N -0.572 119.374 119.914 0.054 0.000 2.233 56 V HA -0.401 3.753 4.120 0.058 0.000 0.247 56 V C 2.613 178.697 176.094 -0.016 0.000 1.050 56 V CA 2.239 64.558 62.300 0.031 0.000 1.010 56 V CB -0.554 31.285 31.823 0.028 0.000 0.637 56 V HN 0.590 nan 8.190 nan 0.000 0.444 57 Q N -1.956 117.803 119.800 -0.069 0.000 2.133 57 Q HA -0.198 4.176 4.340 0.058 0.000 0.208 57 Q C 0.900 176.628 176.000 -0.454 0.000 0.991 57 Q CA 2.110 57.748 55.803 -0.275 0.000 0.867 57 Q CB -0.027 28.501 28.738 -0.349 0.000 0.911 57 Q HN 0.706 nan 8.270 nan 0.000 0.417 58 Y N -1.496 118.789 120.300 -0.025 0.000 2.956 58 Y HA 0.272 4.858 4.550 0.059 0.000 0.354 58 Y C 0.313 176.224 175.900 0.017 0.000 1.248 58 Y CA -0.388 57.702 58.100 -0.017 0.000 1.158 58 Y CB 0.584 39.021 38.460 -0.037 0.000 1.418 58 Y HN -0.083 nan 8.280 nan 0.000 0.763 59 S N 0.561 116.398 115.700 0.229 0.000 3.576 59 S HA -0.078 4.426 4.470 0.058 0.000 0.658 59 S C -2.623 172.037 174.600 0.100 0.000 0.560 59 S CA -0.500 57.814 58.200 0.190 0.000 1.438 59 S CB -0.512 62.828 63.200 0.233 0.000 0.937 59 S HN 0.410 nan 8.310 nan 0.000 0.998 60 P HA 0.145 nan 4.420 nan 0.000 0.247 60 P C 0.101 177.319 177.300 -0.137 0.000 1.225 60 P CA 0.388 63.467 63.100 -0.035 0.000 0.768 60 P CB 0.018 31.697 31.700 -0.035 0.000 1.020 61 N N 0.283 118.857 118.700 -0.210 0.000 2.284 61 N HA 0.207 4.982 4.740 0.058 0.000 0.300 61 N C 0.205 175.673 175.510 -0.071 0.000 1.047 61 N CA -0.395 52.464 53.050 -0.318 0.000 0.821 61 N CB 1.311 39.246 38.487 -0.919 0.000 1.337 61 N HN -0.412 nan 8.380 nan 0.000 0.482 62 K N 1.268 121.646 120.400 -0.037 0.000 2.413 62 K HA 0.316 4.671 4.320 0.058 0.000 0.204 62 K C -0.106 176.522 176.600 0.047 0.000 1.041 62 K CA -0.058 56.246 56.287 0.028 0.000 1.082 62 K CB 0.290 32.791 32.500 0.002 0.000 0.871 62 K HN 0.458 nan 8.250 nan 0.000 0.535 63 R N 0.910 121.440 120.500 0.049 0.000 2.438 63 R HA 0.005 4.379 4.340 0.058 0.000 0.287 63 R C 1.192 177.553 176.300 0.103 0.000 1.077 63 R CA 0.044 56.181 56.100 0.061 0.000 1.034 63 R CB 0.741 31.067 30.300 0.044 0.000 0.993 63 R HN 0.176 nan 8.270 nan 0.000 0.459 64 E N 2.525 122.768 120.200 0.073 0.000 2.147 64 E HA -0.215 4.169 4.350 0.058 0.000 0.199 64 E C 1.570 178.216 176.600 0.077 0.000 1.005 64 E CA 1.999 58.439 56.400 0.067 0.000 0.810 64 E CB -0.350 29.375 29.700 0.043 0.000 0.736 64 E HN 0.817 nan 8.360 nan 0.000 0.460 65 G N -0.939 107.911 108.800 0.083 0.000 2.499 65 G HA2 -0.271 3.723 3.960 0.058 0.000 0.221 65 G HA3 -0.271 3.723 3.960 0.058 0.000 0.221 65 G C 1.288 176.270 174.900 0.135 0.000 1.109 65 G CA 0.871 46.023 45.100 0.086 0.000 0.749 65 G HN 0.384 nan 8.290 nan 0.000 0.568 66 F N 0.256 120.207 119.950 0.001 0.000 2.374 66 F HA 0.351 4.914 4.527 0.060 0.000 0.291 66 F C 2.335 178.137 175.800 0.003 0.000 1.084 66 F CA 0.204 58.204 58.000 0.000 0.000 1.413 66 F CB 0.040 39.041 39.000 0.000 0.000 1.099 66 F HN 0.009 nan 8.300 nan 0.000 0.534 67 L N -0.773 120.504 121.223 0.090 0.000 2.093 67 L HA -0.173 4.201 4.340 0.058 0.000 0.208 67 L C 2.453 179.298 176.870 -0.043 0.000 1.085 67 L CA 1.224 56.076 54.840 0.021 0.000 0.755 67 L CB -0.886 41.218 42.059 0.075 0.000 0.904 67 L HN 0.024 nan 8.230 nan 0.000 0.435 68 S N -0.044 115.639 115.700 -0.028 0.000 2.353 68 S HA -0.111 4.394 4.470 0.058 0.000 0.222 68 S C -0.426 174.131 174.600 -0.071 0.000 1.035 68 S CA 1.501 59.680 58.200 -0.035 0.000 1.025 68 S CB -1.152 62.038 63.200 -0.017 0.000 0.902 68 S HN 0.269 nan 8.310 nan 0.000 0.440 69 P HA -0.088 nan 4.420 nan 0.000 0.211 69 P C 1.779 179.004 177.300 -0.126 0.000 1.179 69 P CA 0.946 63.969 63.100 -0.128 0.000 0.910 69 P CB -0.354 31.232 31.700 -0.191 0.000 0.785 70 L N -1.394 119.707 121.223 -0.203 0.000 2.079 70 L HA -0.137 4.237 4.340 0.058 0.000 0.210 70 L C 2.164 178.994 176.870 -0.066 0.000 1.081 70 L CA 2.106 56.867 54.840 -0.131 0.000 0.752 70 L CB -2.214 39.728 42.059 -0.195 0.000 0.896 70 L HN 0.011 nan 8.230 nan 0.000 0.433 71 K N 1.303 121.657 120.400 -0.077 0.000 2.032 71 K HA -0.157 4.197 4.320 0.058 0.000 0.209 71 K C 2.135 178.707 176.600 -0.046 0.000 1.048 71 K CA 1.854 58.111 56.287 -0.051 0.000 0.927 71 K CB -0.139 32.343 32.500 -0.030 0.000 0.712 71 K HN 0.402 nan 8.250 nan 0.000 0.441 72 A N 0.253 123.054 122.820 -0.032 0.000 1.978 72 A HA -0.208 4.146 4.320 0.058 0.000 0.220 72 A C 2.115 179.699 177.584 0.001 0.000 1.170 72 A CA 1.545 53.569 52.037 -0.023 0.000 0.636 72 A CB -0.752 18.239 19.000 -0.014 0.000 0.810 72 A HN 0.541 nan 8.150 nan 0.000 0.448 73 Y N 0.353 120.579 120.300 -0.124 0.000 2.184 73 Y HA -0.031 4.560 4.550 0.068 0.000 0.290 73 Y C 1.846 177.652 175.900 -0.157 0.000 1.129 73 Y CA 1.522 59.543 58.100 -0.131 0.000 1.144 73 Y CB -0.454 37.909 38.460 -0.162 0.000 0.995 73 Y HN 0.187 nan 8.280 nan 0.000 0.513 74 L N 0.578 121.566 121.223 -0.391 0.000 2.275 74 L HA -0.143 4.231 4.340 0.058 0.000 0.215 74 L C 1.983 178.806 176.870 -0.079 0.000 1.119 74 L CA 1.408 55.932 54.840 -0.528 0.000 0.790 74 L CB -0.504 41.352 42.059 -0.338 0.000 0.919 74 L HN 0.411 nan 8.230 nan 0.000 0.443 75 I N -4.087 116.402 120.570 -0.135 0.000 3.968 75 I HA 0.143 4.347 4.170 0.058 0.000 0.328 75 I C 1.395 177.131 176.117 -0.634 0.000 1.290 75 I CA -0.372 60.750 61.300 -0.297 0.000 1.163 75 I CB -0.150 37.755 38.000 -0.160 0.000 1.024 75 I HN 0.088 nan 8.210 nan 0.000 0.413 76 S N 1.756 117.248 115.700 -0.346 0.000 2.558 76 S HA -0.124 4.380 4.470 0.058 0.000 0.287 76 S C 1.229 175.639 174.600 -0.317 0.000 1.321 76 S CA 0.362 58.411 58.200 -0.251 0.000 1.048 76 S CB 0.870 64.031 63.200 -0.063 0.000 0.844 76 S HN 0.591 nan 8.310 nan 0.000 0.512 77 E N 1.340 121.414 120.200 -0.210 0.000 2.267 77 E HA -0.212 4.173 4.350 0.058 0.000 0.197 77 E C 1.172 177.741 176.600 -0.052 0.000 0.998 77 E CA 1.385 57.703 56.400 -0.136 0.000 0.830 77 E CB -0.060 29.610 29.700 -0.051 0.000 0.751 77 E HN 0.802 nan 8.360 nan 0.000 0.491 78 E N 0.214 120.403 120.200 -0.018 0.000 2.072 78 E HA -0.158 4.226 4.350 0.058 0.000 0.190 78 E C 1.784 178.395 176.600 0.018 0.000 0.982 78 E CA 0.728 57.151 56.400 0.038 0.000 0.803 78 E CB -0.630 29.148 29.700 0.130 0.000 0.755 78 E HN 0.347 nan 8.360 nan 0.000 0.453 79 F N 0.596 120.430 119.950 -0.195 0.000 2.234 79 F HA -0.057 4.532 4.527 0.104 0.000 0.296 79 F C 1.867 177.610 175.800 -0.096 0.000 1.089 79 F CA 0.648 58.490 58.000 -0.264 0.000 1.343 79 F CB 0.001 38.640 39.000 -0.601 0.000 1.040 79 F HN -0.159 nan 8.300 nan 0.000 0.498 80 F N 0.635 120.408 119.950 -0.295 0.000 2.293 80 F HA -0.129 4.431 4.527 0.055 0.000 0.300 80 F C 2.331 177.713 175.800 -0.697 0.000 1.086 80 F CA 0.709 58.378 58.000 -0.552 0.000 1.375 80 F CB -1.380 37.447 39.000 -0.289 0.000 1.045 80 F HN 0.089 nan 8.300 nan 0.000 0.516 81 N N 0.171 118.743 118.700 -0.214 0.000 2.171 81 N HA -0.136 4.638 4.740 0.058 0.000 0.184 81 N C 1.935 177.276 175.510 -0.283 0.000 1.021 81 N CA 0.698 53.626 53.050 -0.203 0.000 0.854 81 N CB -0.250 38.188 38.487 -0.081 0.000 0.994 81 N HN 0.141 nan 8.380 nan 0.000 0.426 82 L N 1.708 122.726 121.223 -0.342 0.000 1.997 82 L HA -0.189 4.185 4.340 0.058 0.000 0.216 82 L C 2.321 178.909 176.870 -0.471 0.000 1.074 82 L CA 1.469 56.077 54.840 -0.386 0.000 0.763 82 L CB -0.909 40.835 42.059 -0.526 0.000 0.890 82 L HN 0.188 nan 8.230 nan 0.000 0.434 83 L N -1.819 118.942 121.223 -0.771 0.000 2.109 83 L HA -0.113 4.262 4.340 0.058 0.000 0.207 83 L C 2.612 179.181 176.870 -0.502 0.000 1.086 83 L CA 0.949 55.314 54.840 -0.792 0.000 0.760 83 L CB -1.008 40.215 42.059 -1.392 0.000 0.910 83 L HN 0.253 nan 8.230 nan 0.000 0.437 84 A N 0.172 122.631 122.820 -0.600 0.000 1.933 84 A HA -0.238 4.117 4.320 0.058 0.000 0.218 84 A C 2.269 179.848 177.584 -0.009 0.000 1.175 84 A CA 1.493 53.399 52.037 -0.218 0.000 0.628 84 A CB -0.469 18.402 19.000 -0.216 0.000 0.814 84 A HN 0.521 nan 8.150 nan 0.000 0.444 85 Q N -0.626 119.147 119.800 -0.044 0.000 2.226 85 Q HA -0.189 4.186 4.340 0.058 0.000 0.204 85 Q C 1.622 177.673 176.000 0.085 0.000 0.975 85 Q CA 1.503 57.336 55.803 0.049 0.000 0.866 85 Q CB -0.201 28.544 28.738 0.012 0.000 0.915 85 Q HN 0.471 nan 8.270 nan 0.000 0.440 86 K N 0.418 120.874 120.400 0.095 0.000 2.362 86 K HA -0.055 4.300 4.320 0.058 0.000 0.200 86 K C 1.213 177.910 176.600 0.160 0.000 1.046 86 K CA 0.832 57.211 56.287 0.152 0.000 0.952 86 K CB 0.225 32.887 32.500 0.270 0.000 0.753 86 K HN 0.203 nan 8.250 nan 0.000 0.466 87 L N 0.702 122.024 121.223 0.165 0.000 2.858 87 L HA 0.185 4.560 4.340 0.058 0.000 0.251 87 L C -0.489 176.457 176.870 0.127 0.000 1.149 87 L CA -0.337 54.576 54.840 0.121 0.000 0.955 87 L CB -0.289 41.836 42.059 0.110 0.000 1.289 87 L HN 0.189 nan 8.230 nan 0.000 0.542 88 E N 0.796 121.069 120.200 0.122 0.000 2.183 88 E HA -0.283 4.102 4.350 0.058 0.000 0.196 88 E C 0.542 177.089 176.600 -0.087 0.000 1.364 88 E CA 0.412 56.815 56.400 0.005 0.000 0.700 88 E CB -1.662 28.034 29.700 -0.007 0.000 1.106 88 E HN 0.598 nan 8.360 nan 0.000 0.347 89 L N 0.957 122.196 121.223 0.026 0.000 2.217 89 L HA -0.168 4.206 4.340 0.058 0.000 0.211 89 L C 2.851 179.768 176.870 0.078 0.000 1.107 89 L CA 1.509 56.429 54.840 0.133 0.000 0.783 89 L CB -0.449 41.686 42.059 0.127 0.000 0.919 89 L HN 0.567 nan 8.230 nan 0.000 0.442 90 H N -0.540 118.609 119.070 0.132 0.000 2.422 90 H HA -0.280 4.296 4.556 0.032 0.000 0.298 90 H C 1.847 177.183 175.328 0.014 0.000 1.098 90 H CA 1.504 57.588 56.048 0.060 0.000 1.315 90 H CB -0.327 29.452 29.762 0.028 0.000 1.382 90 H HN 0.355 nan 8.280 nan 0.000 0.523 91 K N 0.386 120.534 120.400 -0.419 0.000 2.296 91 K HA -0.035 4.320 4.320 0.058 0.000 0.200 91 K C 0.648 176.926 176.600 -0.537 0.000 1.048 91 K CA 0.636 56.641 56.287 -0.471 0.000 0.966 91 K CB 0.114 32.137 32.500 -0.796 0.000 0.754 91 K HN 0.207 nan 8.250 nan 0.000 0.466 92 F N 0.449 120.321 119.950 -0.130 0.000 2.706 92 F HA 0.309 4.850 4.527 0.024 0.000 0.308 92 F C 0.427 176.171 175.800 -0.093 0.000 1.095 92 F CA -0.637 57.302 58.000 -0.102 0.000 1.244 92 F CB 0.296 39.232 39.000 -0.107 0.000 1.063 92 F HN -0.196 nan 8.300 nan 0.000 0.582 93 I N 1.535 122.152 120.570 0.077 0.000 2.634 93 I HA 0.079 4.283 4.170 0.058 0.000 0.284 93 I C 0.550 176.644 176.117 -0.039 0.000 1.124 93 I CA 0.038 61.362 61.300 0.039 0.000 1.417 93 I CB 0.488 38.530 38.000 0.069 0.000 1.396 93 I HN -0.079 nan 8.210 nan 0.000 0.571 94 R N 6.740 127.179 120.500 -0.101 0.000 2.198 94 R HA 0.615 4.990 4.340 0.058 0.000 0.339 94 R C -0.750 175.447 176.300 -0.171 0.000 1.020 94 R CA -0.466 55.405 56.100 -0.381 0.000 0.864 94 R CB 1.188 31.007 30.300 -0.802 0.000 1.105 94 R HN 0.585 nan 8.270 nan 0.000 0.463 95 I N 1.792 122.350 120.570 -0.019 0.000 3.095 95 I HA 0.373 4.578 4.170 0.058 0.000 0.310 95 I C -0.757 175.488 176.117 0.213 0.000 1.196 95 I CA -0.685 60.691 61.300 0.127 0.000 0.985 95 I CB 2.426 40.422 38.000 -0.007 0.000 1.250 95 I HN 0.404 nan 8.210 nan 0.000 0.446 96 K N 1.717 122.200 120.400 0.139 0.000 2.367 96 K HA 0.509 4.864 4.320 0.058 0.000 0.260 96 K C -0.580 176.034 176.600 0.023 0.000 0.980 96 K CA -0.586 55.763 56.287 0.104 0.000 1.412 96 K CB 0.430 32.976 32.500 0.078 0.000 2.934 96 K HN 0.373 nan 8.250 nan 0.000 0.985 97 R N 0.670 121.177 120.500 0.010 0.000 3.844 97 R HA 0.145 4.520 4.340 0.058 0.000 0.267 97 R C -0.162 176.124 176.300 -0.024 0.000 0.940 97 R CA 1.011 57.108 56.100 -0.004 0.000 0.946 97 R CB -1.112 29.187 30.300 -0.002 0.000 0.995 97 R HN 0.681 nan 8.270 nan 0.000 0.395 98 G N 0.585 109.368 108.800 -0.029 0.000 2.359 98 G HA2 0.155 4.149 3.960 0.058 0.000 0.314 98 G HA3 0.155 4.149 3.960 0.058 0.000 0.314 98 G C -1.645 173.228 174.900 -0.046 0.000 1.364 98 G CA -1.315 43.759 45.100 -0.044 0.000 0.978 98 G HN 0.235 nan 8.290 nan 0.000 0.615 99 K N 0.105 120.482 120.400 -0.038 0.000 2.203 99 K HA 0.744 5.098 4.320 0.058 0.000 0.251 99 K C 0.545 177.133 176.600 -0.020 0.000 0.944 99 K CA -0.930 55.343 56.287 -0.023 0.000 0.829 99 K CB 1.532 34.026 32.500 -0.010 0.000 1.125 99 K HN 0.435 nan 8.250 nan 0.000 0.430 100 I N 2.131 122.702 120.570 0.002 0.000 2.872 100 I HA -0.041 4.164 4.170 0.058 0.000 0.291 100 I C 0.193 176.332 176.117 0.037 0.000 1.216 100 I CA 0.407 61.727 61.300 0.033 0.000 1.424 100 I CB -0.283 37.753 38.000 0.061 0.000 1.351 100 I HN 0.615 nan 8.210 nan 0.000 0.592 101 N N 3.236 121.971 118.700 0.060 0.000 2.577 101 N HA 0.259 5.034 4.740 0.058 0.000 0.285 101 N C 0.671 176.218 175.510 0.062 0.000 1.309 101 N CA -0.577 52.506 53.050 0.055 0.000 0.798 101 N CB 1.064 39.590 38.487 0.066 0.000 1.463 101 N HN 0.291 nan 8.380 nan 0.000 0.518 102 E N -0.097 120.132 120.200 0.048 0.000 2.072 102 E HA -0.074 4.311 4.350 0.058 0.000 0.191 102 E C 1.314 177.953 176.600 0.065 0.000 0.985 102 E CA 1.673 58.099 56.400 0.044 0.000 0.801 102 E CB -0.363 29.354 29.700 0.028 0.000 0.750 102 E HN 0.542 nan 8.360 nan 0.000 0.452 103 T N 1.099 115.698 114.554 0.075 0.000 2.674 103 T HA -0.113 4.272 4.350 0.058 0.000 0.265 103 T C 1.959 176.742 174.700 0.137 0.000 1.039 103 T CA 1.193 63.352 62.100 0.097 0.000 1.150 103 T CB -0.320 68.607 68.868 0.099 0.000 0.864 103 T HN 0.080 nan 8.240 nan 0.000 0.427 104 I N 0.513 121.176 120.570 0.154 0.000 2.179 104 I HA -0.132 4.073 4.170 0.058 0.000 0.242 104 I C 2.289 178.466 176.117 0.099 0.000 1.088 104 I CA 1.316 62.731 61.300 0.193 0.000 1.357 104 I CB -0.411 37.729 38.000 0.233 0.000 1.051 104 I HN 0.208 nan 8.210 nan 0.000 0.409 105 I N 0.763 121.390 120.570 0.095 0.000 2.264 105 I HA -0.237 3.968 4.170 0.058 0.000 0.248 105 I C 2.612 178.799 176.117 0.117 0.000 1.111 105 I CA 1.587 62.938 61.300 0.086 0.000 1.382 105 I CB -0.764 37.286 38.000 0.084 0.000 1.060 105 I HN 0.284 nan 8.210 nan 0.000 0.418 106 G N 0.216 109.099 108.800 0.138 0.000 2.408 106 G HA2 -0.216 3.779 3.960 0.058 0.000 0.217 106 G HA3 -0.216 3.779 3.960 0.058 0.000 0.217 106 G C 1.245 176.329 174.900 0.307 0.000 1.150 106 G CA 0.828 46.069 45.100 0.235 0.000 0.776 106 G HN 0.293 nan 8.290 nan 0.000 0.542 107 D N -0.029 120.480 120.400 0.181 0.000 2.194 107 D HA -0.007 4.668 4.640 0.058 0.000 0.204 107 D C 2.686 178.911 176.300 -0.124 0.000 0.964 107 D CA 0.236 54.317 54.000 0.135 0.000 0.846 107 D CB -0.074 40.876 40.800 0.251 0.000 0.962 107 D HN 0.191 nan 8.370 nan 0.000 0.490 108 V N 0.900 120.643 119.914 -0.285 0.000 2.453 108 V HA -0.182 3.973 4.120 0.058 0.000 0.247 108 V C 2.065 178.127 176.094 -0.054 0.000 1.048 108 V CA 0.913 62.983 62.300 -0.382 0.000 1.049 108 V CB -0.460 31.184 31.823 -0.297 0.000 0.672 108 V HN 0.066 nan 8.190 nan 0.000 0.457 109 F N 1.679 121.600 119.950 -0.048 0.000 2.069 109 F HA -0.224 4.323 4.527 0.034 0.000 0.298 109 F C 2.379 178.255 175.800 0.127 0.000 1.113 109 F CA 2.261 60.282 58.000 0.035 0.000 1.214 109 F CB -0.290 38.737 39.000 0.045 0.000 0.978 109 F HN 0.234 nan 8.300 nan 0.000 0.474 110 E N 0.210 120.525 120.200 0.191 0.000 2.118 110 E HA -0.233 4.152 4.350 0.058 0.000 0.195 110 E C 2.314 178.955 176.600 0.068 0.000 0.992 110 E CA 1.104 57.574 56.400 0.117 0.000 0.804 110 E CB -0.467 29.367 29.700 0.223 0.000 0.741 110 E HN 0.530 nan 8.360 nan 0.000 0.458 111 A N 1.196 124.044 122.820 0.047 0.000 1.898 111 A HA -0.139 4.215 4.320 0.058 0.000 0.216 111 A C 2.136 179.727 177.584 0.011 0.000 1.181 111 A CA 0.812 52.884 52.037 0.058 0.000 0.620 111 A CB -0.509 18.520 19.000 0.048 0.000 0.819 111 A HN 0.194 nan 8.150 nan 0.000 0.442 112 L N -1.038 120.123 121.223 -0.103 0.000 1.990 112 L HA -0.178 4.196 4.340 0.058 0.000 0.213 112 L C 2.217 178.973 176.870 -0.189 0.000 1.072 112 L CA 1.932 56.645 54.840 -0.212 0.000 0.755 112 L CB -1.225 40.574 42.059 -0.433 0.000 0.889 112 L HN 0.630 nan 8.230 nan 0.000 0.432 113 W N -0.902 120.345 121.300 -0.087 0.000 2.363 113 W HA -0.141 4.530 4.660 0.020 0.000 0.296 113 W C 2.511 179.035 176.519 0.009 0.000 1.212 113 W CA 1.178 58.483 57.345 -0.067 0.000 1.260 113 W CB -0.443 28.866 29.460 -0.251 0.000 1.131 113 W HN 0.287 nan 8.180 nan 0.000 0.530 114 A N 0.348 123.294 122.820 0.210 0.000 1.902 114 A HA -0.094 4.260 4.320 0.058 0.000 0.217 114 A C 2.025 179.760 177.584 0.252 0.000 1.181 114 A CA 2.183 54.349 52.037 0.216 0.000 0.623 114 A CB -1.176 17.916 19.000 0.154 0.000 0.818 114 A HN 0.205 nan 8.150 nan 0.000 0.443 115 A N -0.707 122.243 122.820 0.216 0.000 1.929 115 A HA 0.111 4.465 4.320 0.058 0.000 0.216 115 A C 2.188 179.976 177.584 0.340 0.000 1.176 115 A CA 1.460 53.668 52.037 0.285 0.000 0.628 115 A CB -0.754 18.415 19.000 0.281 0.000 0.816 115 A HN 0.333 nan 8.150 nan 0.000 0.444 116 V N -0.985 119.083 119.914 0.257 0.000 2.295 116 V HA -0.298 3.857 4.120 0.058 0.000 0.246 116 V C 2.319 178.430 176.094 0.029 0.000 1.049 116 V CA 2.194 64.479 62.300 -0.026 0.000 1.024 116 V CB -1.094 30.671 31.823 -0.098 0.000 0.648 116 V HN 0.707 nan 8.190 nan 0.000 0.447 117 Y N 0.935 121.284 120.300 0.082 0.000 2.040 117 Y HA -0.309 4.274 4.550 0.056 0.000 0.275 117 Y C 2.277 178.205 175.900 0.045 0.000 1.171 117 Y CA 1.984 60.136 58.100 0.087 0.000 1.123 117 Y CB -0.574 37.944 38.460 0.096 0.000 0.963 117 Y HN 0.204 nan 8.280 nan 0.000 0.493 118 I N -0.006 120.520 120.570 -0.075 0.000 2.179 118 I HA -0.290 3.914 4.170 0.058 0.000 0.242 118 I C 2.227 178.299 176.117 -0.075 0.000 1.088 118 I CA 2.029 63.232 61.300 -0.162 0.000 1.357 118 I CB -0.643 37.351 38.000 -0.009 0.000 1.051 118 I HN 0.239 nan 8.210 nan 0.000 0.409 119 D N 0.758 121.173 120.400 0.026 0.000 2.221 119 D HA -0.181 4.494 4.640 0.058 0.000 0.204 119 D C 2.009 178.296 176.300 -0.023 0.000 0.982 119 D CA 1.333 55.361 54.000 0.045 0.000 0.857 119 D CB 0.105 40.941 40.800 0.060 0.000 0.934 119 D HN 0.320 nan 8.370 nan 0.000 0.475 120 S N -1.214 114.429 115.700 -0.094 0.000 2.631 120 S HA 0.250 4.755 4.470 0.058 0.000 0.217 120 S C 1.389 175.913 174.600 -0.126 0.000 0.958 120 S CA 0.242 58.366 58.200 -0.127 0.000 0.920 120 S CB -0.011 63.076 63.200 -0.188 0.000 0.776 120 S HN 0.428 nan 8.310 nan 0.000 0.517 121 G N 2.308 111.031 108.800 -0.129 0.000 2.289 121 G HA2 -0.279 3.716 3.960 0.058 0.000 0.280 121 G HA3 -0.279 3.716 3.960 0.058 0.000 0.280 121 G C 0.195 174.969 174.900 -0.211 0.000 1.089 121 G CA -0.227 44.790 45.100 -0.138 0.000 0.939 121 G HN 0.578 nan 8.290 nan 0.000 0.499 122 R N -1.346 118.907 120.500 -0.411 0.000 3.416 122 R HA -0.193 4.181 4.340 0.058 0.000 0.263 122 R C -0.129 175.995 176.300 -0.294 0.000 1.053 122 R CA 1.107 56.718 56.100 -0.814 0.000 0.705 122 R CB -1.168 28.755 30.300 -0.627 0.000 1.124 122 R HN 0.491 nan 8.270 nan 0.000 0.444 123 D N 0.008 120.382 120.400 -0.044 0.000 2.468 123 D HA 0.331 5.005 4.640 0.058 0.000 0.218 123 D C 1.045 177.583 176.300 0.397 0.000 1.155 123 D CA 0.418 54.519 54.000 0.168 0.000 0.924 123 D CB 0.800 41.655 40.800 0.091 0.000 1.029 123 D HN 0.338 nan 8.370 nan 0.000 0.515 124 A N 4.156 127.258 122.820 0.469 0.000 2.015 124 A HA -0.158 4.196 4.320 0.058 0.000 0.219 124 A C 1.860 179.589 177.584 0.242 0.000 1.163 124 A CA 0.783 53.052 52.037 0.387 0.000 0.646 124 A CB -0.036 19.117 19.000 0.256 0.000 0.806 124 A HN 0.454 nan 8.150 nan 0.000 0.448 125 N N -0.973 117.833 118.700 0.176 0.000 2.207 125 N HA -0.063 4.711 4.740 0.058 0.000 0.182 125 N C 1.431 176.947 175.510 0.011 0.000 1.020 125 N CA 1.259 54.353 53.050 0.073 0.000 0.858 125 N CB -0.576 37.963 38.487 0.086 0.000 0.991 125 N HN 0.538 nan 8.380 nan 0.000 0.427 126 F N 2.260 122.187 119.950 -0.038 0.000 2.113 126 F HA -0.124 4.439 4.527 0.059 0.000 0.297 126 F C 2.191 177.921 175.800 -0.117 0.000 1.103 126 F CA 1.300 59.257 58.000 -0.072 0.000 1.248 126 F CB -0.658 38.310 39.000 -0.053 0.000 0.999 126 F HN -0.090 nan 8.300 nan 0.000 0.475 127 T N 0.937 115.521 114.554 0.050 0.000 2.684 127 T HA -0.261 4.124 4.350 0.058 0.000 0.267 127 T C 2.115 176.537 174.700 -0.463 0.000 1.036 127 T CA 1.767 63.875 62.100 0.013 0.000 1.148 127 T CB -0.442 68.662 68.868 0.394 0.000 0.863 127 T HN 0.274 nan 8.240 nan 0.000 0.436 128 R N 0.741 120.707 120.500 -0.890 0.000 2.105 128 R HA -0.133 4.241 4.340 0.058 0.000 0.239 128 R C 2.171 177.654 176.300 -1.362 0.000 1.135 128 R CA 1.356 56.331 56.100 -1.875 0.000 0.967 128 R CB -0.035 29.438 30.300 -1.379 0.000 0.861 128 R HN 0.261 nan 8.270 nan 0.000 0.442 129 E N 0.850 120.566 120.200 -0.806 0.000 2.072 129 E HA -0.145 4.240 4.350 0.058 0.000 0.190 129 E C 2.055 178.368 176.600 -0.479 0.000 0.982 129 E CA 0.537 56.605 56.400 -0.553 0.000 0.803 129 E CB -0.361 29.124 29.700 -0.358 0.000 0.755 129 E HN 0.358 nan 8.360 nan 0.000 0.453 130 L N 0.029 120.903 121.223 -0.581 0.000 2.021 130 L HA -0.237 4.137 4.340 0.058 0.000 0.215 130 L C 2.413 179.165 176.870 -0.197 0.000 1.074 130 L CA 1.558 56.174 54.840 -0.374 0.000 0.760 130 L CB -0.390 41.503 42.059 -0.277 0.000 0.889 130 L HN 0.119 nan 8.230 nan 0.000 0.433 131 F N -0.628 118.999 119.950 -0.539 0.000 2.161 131 F HA -0.298 4.256 4.527 0.045 0.000 0.300 131 F C 2.281 177.932 175.800 -0.248 0.000 1.089 131 F CA 1.586 59.204 58.000 -0.636 0.000 1.282 131 F CB -0.277 38.074 39.000 -1.082 0.000 1.010 131 F HN 0.086 nan 8.300 nan 0.000 0.485 132 Y N 0.093 120.225 120.300 -0.282 0.000 2.286 132 Y HA -0.069 4.512 4.550 0.052 0.000 0.293 132 Y C 2.354 178.092 175.900 -0.269 0.000 1.124 132 Y CA 0.470 58.426 58.100 -0.239 0.000 1.178 132 Y CB -1.116 37.240 38.460 -0.173 0.000 1.010 132 Y HN -0.083 nan 8.280 nan 0.000 0.536 133 K N 0.593 120.921 120.400 -0.119 0.000 2.020 133 K HA -0.178 4.176 4.320 0.058 0.000 0.212 133 K C 2.170 178.613 176.600 -0.262 0.000 1.050 133 K CA 1.317 57.508 56.287 -0.162 0.000 0.929 133 K CB -0.945 31.457 32.500 -0.164 0.000 0.714 133 K HN 0.335 nan 8.250 nan 0.000 0.443 134 L N -1.038 119.895 121.223 -0.484 0.000 2.027 134 L HA -0.122 4.252 4.340 0.058 0.000 0.206 134 L C 1.664 178.044 176.870 -0.816 0.000 1.074 134 L CA 1.210 55.530 54.840 -0.866 0.000 0.745 134 L CB -0.158 40.904 42.059 -1.662 0.000 0.898 134 L HN 0.054 nan 8.230 nan 0.000 0.433 135 F N -1.682 118.127 119.950 -0.235 0.000 2.746 135 F HA 0.174 4.744 4.527 0.073 0.000 0.320 135 F C 1.951 177.648 175.800 -0.172 0.000 1.097 135 F CA -0.576 57.272 58.000 -0.253 0.000 1.195 135 F CB -0.247 38.440 39.000 -0.522 0.000 1.056 135 F HN -0.151 nan 8.300 nan 0.000 0.562 136 K N 1.381 121.752 120.400 -0.049 0.000 2.209 136 K HA -0.209 4.145 4.320 0.058 0.000 0.204 136 K C 1.894 178.422 176.600 -0.120 0.000 1.048 136 K CA 1.710 57.918 56.287 -0.132 0.000 0.940 136 K CB 0.069 32.429 32.500 -0.233 0.000 0.729 136 K HN 0.261 nan 8.250 nan 0.000 0.451 137 E N 0.588 120.747 120.200 -0.069 0.000 2.051 137 E HA -0.193 4.192 4.350 0.058 0.000 0.192 137 E C 1.474 178.077 176.600 0.004 0.000 0.991 137 E CA 1.742 58.112 56.400 -0.050 0.000 0.799 137 E CB 0.075 29.755 29.700 -0.033 0.000 0.748 137 E HN 0.336 nan 8.360 nan 0.000 0.449 138 D N -0.018 120.427 120.400 0.075 0.000 2.123 138 D HA -0.098 4.577 4.640 0.058 0.000 0.200 138 D C 2.101 178.524 176.300 0.204 0.000 0.976 138 D CA 0.815 54.905 54.000 0.150 0.000 0.831 138 D CB -0.036 40.868 40.800 0.174 0.000 0.974 138 D HN 0.269 nan 8.370 nan 0.000 0.469 139 I N 1.010 121.702 120.570 0.204 0.000 2.264 139 I HA -0.260 3.945 4.170 0.058 0.000 0.248 139 I C 2.510 178.613 176.117 -0.024 0.000 1.111 139 I CA 0.708 62.074 61.300 0.110 0.000 1.382 139 I CB -0.046 38.008 38.000 0.090 0.000 1.060 139 I HN 0.014 nan 8.210 nan 0.000 0.418 140 L N -0.002 121.176 121.223 -0.075 0.000 2.109 140 L HA -0.179 4.195 4.340 0.058 0.000 0.207 140 L C 2.803 179.637 176.870 -0.060 0.000 1.086 140 L CA 1.554 56.310 54.840 -0.139 0.000 0.760 140 L CB -0.301 41.608 42.059 -0.250 0.000 0.910 140 L HN 0.355 nan 8.230 nan 0.000 0.437 141 S N -0.198 115.494 115.700 -0.014 0.000 2.383 141 S HA -0.137 4.368 4.470 0.058 0.000 0.227 141 S C 2.111 176.735 174.600 0.040 0.000 1.026 141 S CA 0.816 59.026 58.200 0.017 0.000 0.981 141 S CB -0.210 63.013 63.200 0.039 0.000 0.818 141 S HN 0.363 nan 8.310 nan 0.000 0.472 142 A N 3.372 126.229 122.820 0.061 0.000 1.849 142 A HA -0.034 4.321 4.320 0.058 0.000 0.217 142 A C 2.281 179.875 177.584 0.017 0.000 1.202 142 A CA 1.887 53.963 52.037 0.065 0.000 0.629 142 A CB -1.215 17.768 19.000 -0.027 0.000 0.834 142 A HN 0.658 nan 8.150 nan 0.000 0.447 143 I N -0.566 119.997 120.570 -0.011 0.000 2.181 143 I HA -0.288 3.917 4.170 0.058 0.000 0.247 143 I C 1.032 177.169 176.117 0.034 0.000 1.081 143 I CA 1.861 63.162 61.300 0.002 0.000 1.340 143 I CB -0.999 37.017 38.000 0.026 0.000 1.036 143 I HN 0.303 nan 8.210 nan 0.000 0.417 144 K N 1.971 122.391 120.400 0.034 0.000 3.165 144 K HA 0.124 4.478 4.320 0.058 0.000 0.270 144 K C -0.115 176.501 176.600 0.026 0.000 1.111 144 K CA 0.022 56.336 56.287 0.046 0.000 1.216 144 K CB -0.251 32.269 32.500 0.034 0.000 1.229 144 K HN 0.146 nan 8.250 nan 0.000 0.435 145 E N 0.389 120.592 120.200 0.005 0.000 2.326 145 E HA -0.129 4.255 4.350 0.058 0.000 0.195 145 E C -0.569 176.018 176.600 -0.020 0.000 1.367 145 E CA 0.441 56.825 56.400 -0.026 0.000 0.666 145 E CB -1.182 28.513 29.700 -0.009 0.000 1.147 145 E HN 0.703 nan 8.360 nan 0.000 0.384 146 G N 2.270 111.064 108.800 -0.009 0.000 3.727 146 G HA2 0.350 4.344 3.960 0.058 0.000 0.301 146 G HA3 0.350 4.344 3.960 0.058 0.000 0.301 146 G C 0.454 175.363 174.900 0.016 0.000 1.128 146 G CA 0.135 45.250 45.100 0.026 0.000 1.545 146 G HN 0.290 nan 8.290 nan 0.000 0.555 147 R N 0.000 120.478 120.500 -0.037 0.000 2.786 147 R HA 0.000 4.375 4.340 0.058 0.000 0.208 147 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 147 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535