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 1wo8_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKALALIAHD AKKDEMVAFC LRHKDVLARY PLLATGTTGA RIQEATGLAV DATA SEQUENCE ERVLSGPLGG DLQIGARVAE GKVLAVVFLQ DPLTAKPHEP DVQALMRVCN DATA SEQUENCE VHGVPLATNL VAAEALIAWI RKG 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.414 122.850 120.400 0.059 0.000 2.138 2 K HA 0.850 5.174 4.320 0.006 0.000 0.263 2 K C -0.480 176.179 176.600 0.098 0.000 0.965 2 K CA -0.540 55.790 56.287 0.073 0.000 0.868 2 K CB 1.983 34.535 32.500 0.086 0.000 1.083 2 K HN 0.637 nan 8.250 nan 0.000 0.443 3 A N 2.018 124.884 122.820 0.077 0.000 2.294 3 A HA 0.511 4.835 4.320 0.006 0.000 0.330 3 A C -1.220 176.412 177.584 0.079 0.000 1.133 3 A CA -0.697 51.390 52.037 0.084 0.000 0.836 3 A CB 0.709 19.739 19.000 0.050 0.000 1.190 3 A HN 0.578 nan 8.150 nan 0.000 0.492 4 L N 1.783 123.055 121.223 0.083 0.000 2.262 4 L HA 0.669 5.012 4.340 0.006 0.000 0.288 4 L C 0.336 177.229 176.870 0.038 0.000 1.035 4 L CA -0.213 54.659 54.840 0.054 0.000 0.820 4 L CB 0.555 42.640 42.059 0.044 0.000 1.204 4 L HN 0.774 nan 8.230 nan 0.000 0.424 5 A N 6.608 129.437 122.820 0.015 0.000 2.328 5 A HA 0.679 5.002 4.320 0.006 0.000 0.284 5 A C -0.797 176.769 177.584 -0.031 0.000 1.160 5 A CA -0.391 51.636 52.037 -0.017 0.000 0.818 5 A CB 0.118 19.095 19.000 -0.038 0.000 1.087 5 A HN 0.755 nan 8.150 nan 0.000 0.504 6 L N 3.607 124.802 121.223 -0.047 0.000 2.376 6 L HA 0.592 4.936 4.340 0.006 0.000 0.275 6 L C -0.886 175.909 176.870 -0.126 0.000 0.987 6 L CA -0.072 54.735 54.840 -0.054 0.000 0.828 6 L CB 1.401 43.468 42.059 0.012 0.000 1.249 6 L HN 0.594 nan 8.230 nan 0.000 0.409 7 I N 2.548 122.996 120.570 -0.203 0.000 2.619 7 I HA 0.792 4.965 4.170 0.006 0.000 0.292 7 I C -0.511 175.495 176.117 -0.186 0.000 1.100 7 I CA -0.620 60.477 61.300 -0.338 0.000 1.043 7 I CB 2.367 39.837 38.000 -0.885 0.000 1.239 7 I HN 0.645 nan 8.210 nan 0.000 0.420 8 A N 4.122 126.895 122.820 -0.079 0.000 2.427 8 A HA 0.591 4.915 4.320 0.006 0.000 0.298 8 A C -1.121 176.557 177.584 0.157 0.000 1.036 8 A CA -0.464 51.601 52.037 0.047 0.000 0.701 8 A CB 0.709 19.735 19.000 0.043 0.000 1.250 8 A HN 0.838 nan 8.150 nan 0.000 0.412 9 H N 1.050 120.247 119.070 0.211 0.000 2.679 9 H HA 0.044 4.604 4.556 0.006 0.000 0.369 9 H C 0.360 175.751 175.328 0.106 0.000 1.178 9 H CA -0.441 55.716 56.048 0.182 0.000 1.419 9 H CB 0.988 30.853 29.762 0.172 0.000 1.458 9 H HN 0.769 nan 8.280 nan 0.000 0.605 10 D N 2.093 122.624 120.400 0.218 0.000 2.154 10 D HA -0.241 4.402 4.640 0.006 0.000 0.190 10 D C 2.002 178.363 176.300 0.101 0.000 1.003 10 D CA 1.839 55.913 54.000 0.123 0.000 0.849 10 D CB -0.553 40.298 40.800 0.085 0.000 0.942 10 D HN 0.681 nan 8.370 nan 0.000 0.446 11 A N 0.013 122.894 122.820 0.102 0.000 2.178 11 A HA -0.128 4.196 4.320 0.006 0.000 0.218 11 A C 1.673 179.302 177.584 0.075 0.000 1.157 11 A CA 1.152 53.234 52.037 0.075 0.000 0.689 11 A CB -0.006 19.032 19.000 0.063 0.000 0.787 11 A HN 0.008 nan 8.150 nan 0.000 0.465 12 K N -0.559 119.899 120.400 0.096 0.000 2.387 12 K HA 0.180 4.504 4.320 0.006 0.000 0.203 12 K C 1.029 177.669 176.600 0.068 0.000 1.030 12 K CA 0.066 56.397 56.287 0.074 0.000 1.099 12 K CB 0.334 32.876 32.500 0.070 0.000 0.863 12 K HN 0.469 nan 8.250 nan 0.000 0.529 13 K N 1.004 121.448 120.400 0.074 0.000 2.057 13 K HA -0.114 4.209 4.320 0.006 0.000 0.206 13 K C 1.050 177.686 176.600 0.061 0.000 1.050 13 K CA 1.349 57.674 56.287 0.064 0.000 0.935 13 K CB 0.132 32.668 32.500 0.061 0.000 0.715 13 K HN 0.015 nan 8.250 nan 0.000 0.439 14 D N 0.705 121.139 120.400 0.056 0.000 2.144 14 D HA -0.178 4.466 4.640 0.006 0.000 0.199 14 D C 1.765 178.104 176.300 0.066 0.000 0.984 14 D CA 1.040 55.072 54.000 0.054 0.000 0.834 14 D CB -0.023 40.804 40.800 0.045 0.000 0.955 14 D HN 0.311 nan 8.370 nan 0.000 0.465 15 E N -0.264 119.975 120.200 0.066 0.000 2.077 15 E HA -0.198 4.156 4.350 0.006 0.000 0.193 15 E C 1.970 178.637 176.600 0.112 0.000 0.989 15 E CA 0.784 57.230 56.400 0.077 0.000 0.800 15 E CB -0.014 29.717 29.700 0.051 0.000 0.746 15 E HN 0.030 nan 8.360 nan 0.000 0.452 16 M N 0.217 119.871 119.600 0.091 0.000 2.117 16 M HA -0.124 4.360 4.480 0.006 0.000 0.262 16 M C 1.971 178.382 176.300 0.184 0.000 1.065 16 M CA 1.352 56.725 55.300 0.121 0.000 1.114 16 M CB -0.241 32.401 32.600 0.071 0.000 1.361 16 M HN 0.065 nan 8.290 nan 0.000 0.408 17 V N 0.635 120.623 119.914 0.123 0.000 2.343 17 V HA -0.253 3.870 4.120 0.006 0.000 0.247 17 V C 2.609 178.768 176.094 0.109 0.000 1.051 17 V CA 1.875 64.238 62.300 0.104 0.000 1.036 17 V CB -1.758 30.105 31.823 0.068 0.000 0.654 17 V HN 0.654 nan 8.190 nan 0.000 0.451 18 A N -0.554 122.333 122.820 0.112 0.000 1.933 18 A HA -0.241 4.082 4.320 0.006 0.000 0.218 18 A C 2.112 179.768 177.584 0.120 0.000 1.175 18 A CA 2.009 54.101 52.037 0.091 0.000 0.628 18 A CB -0.711 18.341 19.000 0.086 0.000 0.814 18 A HN 0.543 nan 8.150 nan 0.000 0.444 19 F N 0.438 120.419 119.950 0.052 0.000 2.102 19 F HA -0.233 4.297 4.527 0.005 0.000 0.298 19 F C 2.402 178.281 175.800 0.131 0.000 1.105 19 F CA 1.804 59.869 58.000 0.109 0.000 1.239 19 F CB -0.600 38.472 39.000 0.122 0.000 0.991 19 F HN 0.290 nan 8.300 nan 0.000 0.474 20 C N 0.425 119.826 119.300 0.168 0.000 2.435 20 C HA -0.099 4.365 4.460 0.006 0.000 0.279 20 C C 2.835 177.804 174.990 -0.034 0.000 1.321 20 C CA 0.768 59.819 59.018 0.054 0.000 1.752 20 C CB -1.403 26.416 27.740 0.131 0.000 1.959 20 C HN 0.527 nan 8.230 nan 0.000 0.500 21 L N 0.159 121.366 121.223 -0.027 0.000 2.056 21 L HA -0.120 4.223 4.340 0.006 0.000 0.207 21 L C 2.920 179.712 176.870 -0.130 0.000 1.078 21 L CA 1.424 56.233 54.840 -0.052 0.000 0.749 21 L CB -0.540 41.502 42.059 -0.027 0.000 0.901 21 L HN 0.317 nan 8.230 nan 0.000 0.433 22 R N -0.970 119.396 120.500 -0.223 0.000 2.096 22 R HA -0.104 4.240 4.340 0.006 0.000 0.235 22 R C 1.069 177.031 176.300 -0.564 0.000 1.127 22 R CA 0.904 56.761 56.100 -0.405 0.000 0.968 22 R CB -0.178 29.797 30.300 -0.542 0.000 0.861 22 R HN 0.479 nan 8.270 nan 0.000 0.440 23 H N -0.363 118.538 119.070 -0.281 0.000 2.469 23 H HA 0.128 4.688 4.556 0.007 0.000 0.286 23 H C 1.139 176.375 175.328 -0.153 0.000 1.106 23 H CA -0.089 55.801 56.048 -0.262 0.000 1.055 23 H CB 0.578 30.059 29.762 -0.468 0.000 1.618 23 H HN 0.147 nan 8.280 nan 0.000 0.559 24 K N 1.037 121.410 120.400 -0.046 0.000 2.113 24 K HA -0.172 4.151 4.320 0.006 0.000 0.208 24 K C 0.884 177.494 176.600 0.016 0.000 1.047 24 K CA 1.684 57.966 56.287 -0.008 0.000 0.928 24 K CB 0.302 32.790 32.500 -0.019 0.000 0.716 24 K HN 0.084 nan 8.250 nan 0.000 0.446 25 D N 0.034 120.440 120.400 0.010 0.000 2.144 25 D HA -0.124 4.520 4.640 0.006 0.000 0.199 25 D C 1.899 178.230 176.300 0.052 0.000 0.984 25 D CA 1.015 55.029 54.000 0.023 0.000 0.834 25 D CB -0.010 40.797 40.800 0.013 0.000 0.955 25 D HN 0.070 nan 8.370 nan 0.000 0.465 26 V N 0.768 120.726 119.914 0.073 0.000 2.346 26 V HA -0.133 3.990 4.120 0.006 0.000 0.244 26 V C 2.590 178.791 176.094 0.178 0.000 1.037 26 V CA 0.841 63.212 62.300 0.120 0.000 1.029 26 V CB -0.400 31.470 31.823 0.078 0.000 0.663 26 V HN 0.177 nan 8.190 nan 0.000 0.454 27 L N 0.552 121.844 121.223 0.116 0.000 2.131 27 L HA -0.142 4.202 4.340 0.006 0.000 0.210 27 L C 2.595 179.546 176.870 0.135 0.000 1.092 27 L CA 1.403 56.323 54.840 0.133 0.000 0.759 27 L CB -0.750 41.360 42.059 0.085 0.000 0.903 27 L HN 0.372 nan 8.230 nan 0.000 0.435 28 A N -0.535 122.338 122.820 0.088 0.000 2.172 28 A HA -0.097 4.226 4.320 0.006 0.000 0.216 28 A C 2.147 179.752 177.584 0.034 0.000 1.154 28 A CA 0.974 53.043 52.037 0.052 0.000 0.701 28 A CB -0.250 18.767 19.000 0.028 0.000 0.789 28 A HN 0.265 nan 8.150 nan 0.000 0.465 29 R N -1.852 118.679 120.500 0.052 0.000 2.362 29 R HA 0.223 4.566 4.340 0.006 0.000 0.227 29 R C -0.897 175.244 176.300 -0.266 0.000 0.905 29 R CA 0.158 56.205 56.100 -0.089 0.000 1.067 29 R CB -0.058 30.174 30.300 -0.113 0.000 1.078 29 R HN 0.562 nan 8.270 nan 0.000 0.516 30 Y N 1.089 121.391 120.300 0.002 0.000 2.485 30 Y HA 0.358 4.911 4.550 0.005 0.000 0.345 30 Y C -1.961 173.945 175.900 0.011 0.000 0.998 30 Y CA -2.899 55.205 58.100 0.006 0.000 1.059 30 Y CB 1.589 40.057 38.460 0.014 0.000 1.234 30 Y HN -0.100 nan 8.280 nan 0.000 0.461 31 P HA 0.172 nan 4.420 nan 0.000 0.276 31 P C -1.020 176.343 177.300 0.104 0.000 1.253 31 P CA 0.213 63.366 63.100 0.089 0.000 0.766 31 P CB 0.690 32.425 31.700 0.059 0.000 0.845 32 L N 4.068 125.338 121.223 0.078 0.000 2.307 32 L HA 0.518 4.861 4.340 0.006 0.000 0.282 32 L C 0.273 177.166 176.870 0.038 0.000 1.051 32 L CA -1.041 53.839 54.840 0.067 0.000 0.804 32 L CB 1.251 43.350 42.059 0.067 0.000 1.197 32 L HN 0.271 nan 8.230 nan 0.000 0.431 33 L N 3.329 124.567 121.223 0.025 0.000 2.381 33 L HA 0.908 5.252 4.340 0.006 0.000 0.274 33 L C -0.778 176.081 176.870 -0.018 0.000 0.988 33 L CA -0.095 54.747 54.840 0.002 0.000 0.824 33 L CB 1.619 43.677 42.059 -0.001 0.000 1.263 33 L HN 0.719 nan 8.230 nan 0.000 0.410 34 A N 1.980 124.783 122.820 -0.028 0.000 2.587 34 A HA 0.757 5.080 4.320 0.006 0.000 0.293 34 A C -0.430 177.116 177.584 -0.062 0.000 1.087 34 A CA -0.125 51.881 52.037 -0.051 0.000 0.692 34 A CB 1.164 20.146 19.000 -0.029 0.000 1.291 34 A HN 0.810 nan 8.150 nan 0.000 0.407 35 T N -0.120 114.378 114.554 -0.093 0.000 2.900 35 T HA 0.428 4.781 4.350 0.006 0.000 0.307 35 T C 1.616 176.283 174.700 -0.056 0.000 1.065 35 T CA 0.207 62.254 62.100 -0.088 0.000 1.105 35 T CB 0.760 69.553 68.868 -0.124 0.000 0.979 35 T HN 1.803 nan 8.240 nan 0.000 0.544 36 G N 1.963 110.735 108.800 -0.047 0.000 2.855 36 G HA2 -0.348 3.615 3.960 0.006 0.000 0.227 36 G HA3 -0.348 3.615 3.960 0.006 0.000 0.227 36 G C 1.486 176.374 174.900 -0.018 0.000 1.245 36 G CA 1.797 46.879 45.100 -0.030 0.000 0.781 36 G HN 0.822 nan 8.290 nan 0.000 0.666 37 T N 0.298 114.843 114.554 -0.015 0.000 2.777 37 T HA -0.083 4.270 4.350 0.006 0.000 0.266 37 T C 2.580 177.283 174.700 0.004 0.000 1.040 37 T CA 1.870 63.969 62.100 -0.001 0.000 1.141 37 T CB -0.613 68.258 68.868 0.006 0.000 0.868 37 T HN 0.357 nan 8.240 nan 0.000 0.444 38 T N 1.316 115.869 114.554 -0.002 0.000 2.720 38 T HA -0.077 4.277 4.350 0.006 0.000 0.268 38 T C 2.285 176.989 174.700 0.007 0.000 1.037 38 T CA 1.405 63.508 62.100 0.004 0.000 1.144 38 T CB -0.888 67.969 68.868 -0.018 0.000 0.864 38 T HN 0.537 nan 8.240 nan 0.000 0.444 39 G N 1.015 109.813 108.800 -0.003 0.000 2.440 39 G HA2 -0.076 3.888 3.960 0.006 0.000 0.218 39 G HA3 -0.076 3.888 3.960 0.006 0.000 0.218 39 G C 1.826 176.732 174.900 0.011 0.000 1.154 39 G CA 0.972 46.074 45.100 0.004 0.000 0.767 39 G HN 0.589 nan 8.290 nan 0.000 0.552 40 A N 0.678 123.503 122.820 0.008 0.000 1.877 40 A HA -0.014 4.310 4.320 0.006 0.000 0.216 40 A C 2.504 180.098 177.584 0.016 0.000 1.186 40 A CA 1.584 53.628 52.037 0.010 0.000 0.620 40 A CB -0.352 18.652 19.000 0.007 0.000 0.822 40 A HN 0.218 nan 8.150 nan 0.000 0.443 41 R N -0.287 120.225 120.500 0.020 0.000 2.091 41 R HA -0.083 4.261 4.340 0.006 0.000 0.238 41 R C 2.015 178.334 176.300 0.032 0.000 1.136 41 R CA 1.511 57.627 56.100 0.026 0.000 0.959 41 R CB -0.878 29.441 30.300 0.031 0.000 0.856 41 R HN 0.670 nan 8.270 nan 0.000 0.437 42 I N 0.805 121.396 120.570 0.035 0.000 2.202 42 I HA -0.274 3.900 4.170 0.006 0.000 0.242 42 I C 2.864 179.001 176.117 0.033 0.000 1.091 42 I CA 1.135 62.462 61.300 0.043 0.000 1.368 42 I CB -0.377 37.654 38.000 0.051 0.000 1.058 42 I HN 0.154 nan 8.210 nan 0.000 0.410 43 Q N 1.430 121.245 119.800 0.026 0.000 2.050 43 Q HA -0.250 4.093 4.340 0.006 0.000 0.202 43 Q C 1.941 177.951 176.000 0.018 0.000 0.980 43 Q CA 1.876 57.691 55.803 0.020 0.000 0.840 43 Q CB -0.118 28.630 28.738 0.016 0.000 0.898 43 Q HN 0.543 nan 8.270 nan 0.000 0.424 44 E N -0.311 119.900 120.200 0.017 0.000 2.118 44 E HA -0.171 4.183 4.350 0.006 0.000 0.195 44 E C 1.725 178.335 176.600 0.015 0.000 0.992 44 E CA 1.265 57.674 56.400 0.015 0.000 0.804 44 E CB -0.053 29.656 29.700 0.015 0.000 0.741 44 E HN 0.448 nan 8.360 nan 0.000 0.458 45 A N 0.409 123.241 122.820 0.020 0.000 1.997 45 A HA -0.043 4.280 4.320 0.006 0.000 0.212 45 A C 2.244 179.837 177.584 0.015 0.000 1.178 45 A CA 1.338 53.386 52.037 0.018 0.000 0.698 45 A CB -0.138 18.877 19.000 0.025 0.000 0.842 45 A HN 0.333 nan 8.150 nan 0.000 0.458 46 T N -5.711 108.854 114.554 0.018 0.000 2.990 46 T HA 0.410 4.764 4.350 0.006 0.000 0.250 46 T C 1.478 176.185 174.700 0.012 0.000 1.041 46 T CA 1.183 63.291 62.100 0.014 0.000 1.010 46 T CB 0.338 69.218 68.868 0.020 0.000 1.003 46 T HN 1.611 nan 8.240 nan 0.000 0.499 47 G N 1.515 110.323 108.800 0.013 0.000 2.179 47 G HA2 -0.207 3.756 3.960 0.006 0.000 0.260 47 G HA3 -0.207 3.756 3.960 0.006 0.000 0.260 47 G C -0.035 174.872 174.900 0.012 0.000 0.977 47 G CA 0.250 45.356 45.100 0.010 0.000 0.641 47 G HN 0.636 nan 8.290 nan 0.000 0.533 48 L N 1.079 122.313 121.223 0.018 0.000 2.349 48 L HA 0.611 4.955 4.340 0.006 0.000 0.275 48 L C 1.176 178.059 176.870 0.021 0.000 1.115 48 L CA -0.213 54.639 54.840 0.021 0.000 0.820 48 L CB 1.280 43.357 42.059 0.030 0.000 1.135 48 L HN 0.326 nan 8.230 nan 0.000 0.445 49 A N 4.060 126.891 122.820 0.017 0.000 2.440 49 A HA 0.548 4.872 4.320 0.006 0.000 0.251 49 A C -0.360 177.236 177.584 0.020 0.000 1.089 49 A CA -0.241 51.805 52.037 0.015 0.000 0.779 49 A CB 0.505 19.512 19.000 0.010 0.000 1.022 49 A HN 0.448 nan 8.150 nan 0.000 0.492 50 V N 2.556 122.480 119.914 0.017 0.000 2.709 50 V HA 0.292 4.416 4.120 0.006 0.000 0.308 50 V C 0.088 176.188 176.094 0.010 0.000 1.062 50 V CA -0.742 61.569 62.300 0.018 0.000 0.901 50 V CB 1.741 33.576 31.823 0.019 0.000 1.003 50 V HN 1.047 nan 8.190 nan 0.000 0.425 51 E N 4.771 124.976 120.200 0.009 0.000 2.316 51 E HA 0.256 4.609 4.350 0.006 0.000 0.275 51 E C -0.625 175.972 176.600 -0.005 0.000 1.029 51 E CA -0.625 55.776 56.400 0.002 0.000 0.871 51 E CB 0.629 30.331 29.700 0.003 0.000 1.022 51 E HN 0.480 nan 8.360 nan 0.000 0.418 52 R N 3.644 124.139 120.500 -0.008 0.000 2.294 52 R HA 0.280 4.623 4.340 0.006 0.000 0.319 52 R C 0.076 176.364 176.300 -0.019 0.000 0.984 52 R CA -0.534 55.557 56.100 -0.015 0.000 0.861 52 R CB 1.126 31.419 30.300 -0.011 0.000 1.104 52 R HN 0.437 nan 8.270 nan 0.000 0.451 53 V N 0.341 120.238 119.914 -0.029 0.000 3.369 53 V HA 0.548 4.671 4.120 0.006 0.000 0.301 53 V C 0.771 176.843 176.094 -0.036 0.000 1.184 53 V CA -1.246 61.035 62.300 -0.031 0.000 1.013 53 V CB 0.506 32.306 31.823 -0.038 0.000 1.230 53 V HN 0.526 nan 8.190 nan 0.000 0.464 54 L N 1.743 122.944 121.223 -0.038 0.000 2.473 54 L HA 0.314 4.658 4.340 0.006 0.000 0.265 54 L C 1.175 178.009 176.870 -0.059 0.000 1.243 54 L CA 0.330 55.145 54.840 -0.042 0.000 0.822 54 L CB 0.479 42.515 42.059 -0.038 0.000 1.101 54 L HN 1.048 nan 8.230 nan 0.000 0.507 55 S N -0.014 115.648 115.700 -0.063 0.000 2.600 55 S HA 0.143 4.617 4.470 0.006 0.000 0.265 55 S C 1.171 175.690 174.600 -0.136 0.000 1.325 55 S CA -0.324 57.825 58.200 -0.085 0.000 1.002 55 S CB 1.172 64.328 63.200 -0.073 0.000 0.921 55 S HN 0.771 nan 8.310 nan 0.000 0.554 56 G N 1.320 109.999 108.800 -0.201 0.000 2.491 56 G HA2 -0.117 3.847 3.960 0.006 0.000 0.218 56 G HA3 -0.117 3.847 3.960 0.006 0.000 0.218 56 G C -0.987 173.629 174.900 -0.474 0.000 1.180 56 G CA 0.860 45.747 45.100 -0.354 0.000 0.774 56 G HN 0.672 nan 8.290 nan 0.000 0.562 57 P HA -0.037 nan 4.420 nan 0.000 0.217 57 P C 1.676 178.918 177.300 -0.096 0.000 1.148 57 P CA 0.798 63.756 63.100 -0.237 0.000 0.828 57 P CB -0.088 31.548 31.700 -0.107 0.000 0.783 58 L N -3.079 118.088 121.223 -0.092 0.000 2.591 58 L HA 0.274 4.617 4.340 0.006 0.000 0.228 58 L C 1.411 178.258 176.870 -0.038 0.000 1.133 58 L CA 0.685 55.496 54.840 -0.048 0.000 0.880 58 L CB -0.604 41.431 42.059 -0.041 0.000 1.033 58 L HN 0.144 nan 8.230 nan 0.000 0.450 59 G N -0.961 107.810 108.800 -0.050 0.000 2.175 59 G HA2 -0.208 3.755 3.960 0.006 0.000 0.182 59 G HA3 -0.208 3.755 3.960 0.006 0.000 0.182 59 G C 0.919 175.799 174.900 -0.033 0.000 1.003 59 G CA -0.078 45.007 45.100 -0.025 0.000 0.666 59 G HN 0.346 nan 8.290 nan 0.000 0.506 60 G N 0.778 109.542 108.800 -0.060 0.000 2.469 60 G HA2 -0.154 3.809 3.960 0.006 0.000 0.220 60 G HA3 -0.154 3.809 3.960 0.006 0.000 0.220 60 G C 1.210 176.072 174.900 -0.063 0.000 1.136 60 G CA 1.827 46.888 45.100 -0.066 0.000 0.759 60 G HN 0.452 nan 8.290 nan 0.000 0.562 61 D N 0.302 120.674 120.400 -0.048 0.000 2.178 61 D HA -0.045 4.598 4.640 0.006 0.000 0.201 61 D C 2.587 178.890 176.300 0.005 0.000 0.980 61 D CA 0.381 54.368 54.000 -0.021 0.000 0.842 61 D CB -0.154 40.691 40.800 0.075 0.000 0.948 61 D HN 0.327 nan 8.370 nan 0.000 0.472 62 L N 0.199 121.428 121.223 0.010 0.000 2.179 62 L HA -0.095 4.249 4.340 0.006 0.000 0.208 62 L C 2.362 179.230 176.870 -0.003 0.000 1.096 62 L CA 0.810 55.658 54.840 0.013 0.000 0.779 62 L CB -0.383 41.687 42.059 0.017 0.000 0.922 62 L HN 0.012 nan 8.230 nan 0.000 0.443 63 Q N 0.193 119.984 119.800 -0.016 0.000 2.084 63 Q HA -0.164 4.180 4.340 0.006 0.000 0.202 63 Q C 2.309 178.293 176.000 -0.026 0.000 0.978 63 Q CA 1.383 57.174 55.803 -0.021 0.000 0.844 63 Q CB -0.002 28.721 28.738 -0.026 0.000 0.898 63 Q HN 0.523 nan 8.270 nan 0.000 0.426 64 I N 0.028 120.577 120.570 -0.035 0.000 2.353 64 I HA -0.145 4.029 4.170 0.006 0.000 0.248 64 I C 2.287 178.388 176.117 -0.026 0.000 1.119 64 I CA 0.904 62.181 61.300 -0.039 0.000 1.417 64 I CB -0.484 37.476 38.000 -0.068 0.000 1.078 64 I HN 0.270 nan 8.210 nan 0.000 0.421 65 G N 0.710 109.503 108.800 -0.011 0.000 2.440 65 G HA2 -0.269 3.694 3.960 0.006 0.000 0.218 65 G HA3 -0.269 3.694 3.960 0.006 0.000 0.218 65 G C 1.880 176.768 174.900 -0.020 0.000 1.154 65 G CA 0.862 45.964 45.100 0.003 0.000 0.767 65 G HN 0.477 nan 8.290 nan 0.000 0.552 66 A N 1.096 123.903 122.820 -0.021 0.000 1.873 66 A HA -0.122 4.201 4.320 0.006 0.000 0.218 66 A C 2.487 180.036 177.584 -0.058 0.000 1.193 66 A CA 1.850 53.868 52.037 -0.033 0.000 0.629 66 A CB -0.433 18.554 19.000 -0.022 0.000 0.826 66 A HN 0.352 nan 8.150 nan 0.000 0.447 67 R N -0.743 119.728 120.500 -0.048 0.000 2.073 67 R HA -0.087 4.257 4.340 0.006 0.000 0.234 67 R C 2.099 178.348 176.300 -0.084 0.000 1.134 67 R CA 1.433 57.501 56.100 -0.053 0.000 0.952 67 R CB -1.026 29.255 30.300 -0.032 0.000 0.850 67 R HN 0.410 nan 8.270 nan 0.000 0.433 68 V N 1.607 121.474 119.914 -0.078 0.000 2.282 68 V HA -0.292 3.832 4.120 0.006 0.000 0.249 68 V C 2.565 178.484 176.094 -0.292 0.000 1.057 68 V CA 2.113 64.353 62.300 -0.099 0.000 1.032 68 V CB -0.799 31.003 31.823 -0.035 0.000 0.645 68 V HN 0.420 nan 8.190 nan 0.000 0.447 69 A N -0.782 121.820 122.820 -0.363 0.000 2.015 69 A HA -0.195 4.128 4.320 0.006 0.000 0.219 69 A C 2.030 179.302 177.584 -0.520 0.000 1.163 69 A CA 1.561 53.138 52.037 -0.767 0.000 0.646 69 A CB -0.405 18.428 19.000 -0.279 0.000 0.806 69 A HN 0.645 nan 8.150 nan 0.000 0.448 70 E N -1.297 118.758 120.200 -0.242 0.000 2.502 70 E HA 0.263 4.617 4.350 0.006 0.000 0.194 70 E C 1.010 177.555 176.600 -0.092 0.000 1.062 70 E CA 0.260 56.584 56.400 -0.127 0.000 0.867 70 E CB -0.123 29.534 29.700 -0.070 0.000 0.888 70 E HN 0.703 nan 8.360 nan 0.000 0.510 71 G N 1.974 110.701 108.800 -0.121 0.000 2.160 71 G HA2 -0.340 3.623 3.960 0.006 0.000 0.251 71 G HA3 -0.340 3.623 3.960 0.006 0.000 0.251 71 G C 0.571 175.465 174.900 -0.009 0.000 1.008 71 G CA 0.481 45.557 45.100 -0.039 0.000 0.724 71 G HN 0.265 nan 8.290 nan 0.000 0.514 72 K N -0.682 119.706 120.400 -0.020 0.000 2.399 72 K HA 0.440 4.764 4.320 0.006 0.000 0.204 72 K C 0.184 176.794 176.600 0.015 0.000 1.023 72 K CA -0.003 56.285 56.287 0.001 0.000 1.127 72 K CB 1.406 33.901 32.500 -0.007 0.000 0.856 72 K HN 0.241 nan 8.250 nan 0.000 0.514 73 V N 1.907 121.832 119.914 0.019 0.000 2.531 73 V HA 0.092 4.216 4.120 0.006 0.000 0.301 73 V C 0.469 176.602 176.094 0.065 0.000 1.034 73 V CA -0.574 61.747 62.300 0.035 0.000 0.865 73 V CB 1.775 33.608 31.823 0.015 0.000 0.995 73 V HN 0.093 nan 8.190 nan 0.000 0.424 74 L N 4.838 126.114 121.223 0.087 0.000 2.095 74 L HA 0.591 4.934 4.340 0.006 0.000 0.204 74 L C 0.737 177.702 176.870 0.157 0.000 1.080 74 L CA 2.005 56.925 54.840 0.133 0.000 0.759 74 L CB 0.004 42.138 42.059 0.125 0.000 0.914 74 L HN 0.839 nan 8.230 nan 0.000 0.439 75 A N -2.119 120.761 122.820 0.100 0.000 2.601 75 A HA 0.654 4.978 4.320 0.006 0.000 0.291 75 A C -1.667 175.936 177.584 0.032 0.000 1.075 75 A CA -0.397 51.681 52.037 0.069 0.000 0.671 75 A CB 1.103 20.169 19.000 0.110 0.000 1.277 75 A HN -0.171 nan 8.150 nan 0.000 0.417 76 V N 0.715 120.636 119.914 0.011 0.000 2.577 76 V HA 0.526 4.649 4.120 0.006 0.000 0.303 76 V C -0.743 175.351 176.094 -0.000 0.000 1.042 76 V CA -0.567 61.737 62.300 0.006 0.000 0.872 76 V CB 1.664 33.499 31.823 0.021 0.000 0.998 76 V HN 0.750 nan 8.190 nan 0.000 0.423 77 V N 5.838 125.741 119.914 -0.018 0.000 2.311 77 V HA 0.404 4.528 4.120 0.006 0.000 0.275 77 V C -0.732 175.361 176.094 -0.001 0.000 1.022 77 V CA -0.315 61.953 62.300 -0.054 0.000 0.830 77 V CB 1.171 32.912 31.823 -0.136 0.000 1.012 77 V HN 0.694 nan 8.190 nan 0.000 0.452 78 F N 6.607 126.470 119.950 -0.144 0.000 2.359 78 F HA 0.524 5.055 4.527 0.006 0.000 0.370 78 F C -0.034 175.648 175.800 -0.196 0.000 1.077 78 F CA -1.714 56.191 58.000 -0.159 0.000 1.136 78 F CB 0.930 39.848 39.000 -0.136 0.000 1.387 78 F HN 0.296 nan 8.300 nan 0.000 0.468 79 L N 6.234 127.557 121.223 0.167 0.000 2.454 79 L HA 0.187 4.531 4.340 0.006 0.000 0.284 79 L C 0.291 177.138 176.870 -0.037 0.000 1.139 79 L CA 0.036 54.880 54.840 0.007 0.000 0.911 79 L CB -0.051 41.991 42.059 -0.028 0.000 1.262 79 L HN 0.486 nan 8.230 nan 0.000 0.453 80 Q N 1.512 121.182 119.800 -0.216 0.000 2.260 80 Q HA 0.207 4.551 4.340 0.006 0.000 0.242 80 Q C -0.483 175.527 176.000 0.017 0.000 0.932 80 Q CA -0.656 54.951 55.803 -0.327 0.000 0.891 80 Q CB 1.652 30.089 28.738 -0.501 0.000 1.222 80 Q HN 0.301 nan 8.270 nan 0.000 0.453 81 D N 2.010 122.597 120.400 0.313 0.000 2.443 81 D HA 0.150 4.794 4.640 0.006 0.000 0.221 81 D C -1.779 174.566 176.300 0.075 0.000 1.097 81 D CA -2.291 51.807 54.000 0.164 0.000 0.865 81 D CB 1.096 41.995 40.800 0.166 0.000 1.034 81 D HN 0.244 nan 8.370 nan 0.000 0.511 82 P HA 0.008 nan 4.420 nan 0.000 0.242 82 P C 0.820 178.110 177.300 -0.017 0.000 1.197 82 P CA 0.306 63.398 63.100 -0.014 0.000 0.765 82 P CB 0.392 32.076 31.700 -0.026 0.000 0.936 83 L N -1.177 120.041 121.223 -0.009 0.000 2.728 83 L HA 0.251 4.594 4.340 0.006 0.000 0.238 83 L C 0.204 177.060 176.870 -0.023 0.000 1.143 83 L CA 0.252 55.083 54.840 -0.014 0.000 0.937 83 L CB 0.102 42.157 42.059 -0.006 0.000 1.225 83 L HN -0.165 nan 8.230 nan 0.000 0.507 84 T N 0.408 114.939 114.554 -0.037 0.000 2.886 84 T HA 0.649 5.003 4.350 0.006 0.000 0.292 84 T C -0.266 174.375 174.700 -0.100 0.000 1.012 84 T CA -0.470 61.593 62.100 -0.061 0.000 0.982 84 T CB 2.530 71.360 68.868 -0.064 0.000 1.018 84 T HN 0.090 nan 8.240 nan 0.000 0.451 85 A N 3.464 126.226 122.820 -0.096 0.000 2.310 85 A HA 0.798 5.121 4.320 0.006 0.000 0.299 85 A C -0.005 177.482 177.584 -0.162 0.000 1.147 85 A CA -0.614 51.353 52.037 -0.117 0.000 0.818 85 A CB 0.538 19.490 19.000 -0.080 0.000 1.096 85 A HN 0.803 nan 8.150 nan 0.000 0.495 86 K N 2.207 122.468 120.400 -0.232 0.000 2.508 86 K HA 0.491 4.814 4.320 0.006 0.000 0.260 86 K C -2.779 173.661 176.600 -0.267 0.000 0.949 86 K CA -1.492 54.612 56.287 -0.306 0.000 0.834 86 K CB 1.971 34.101 32.500 -0.618 0.000 1.365 86 K HN 0.304 nan 8.250 nan 0.000 0.437 87 P HA -0.157 nan 4.420 nan 0.000 0.222 87 P C 0.363 177.672 177.300 0.014 0.000 1.147 87 P CA 1.391 64.474 63.100 -0.028 0.000 0.790 87 P CB -0.264 31.465 31.700 0.048 0.000 0.780 88 H N -2.157 116.919 119.070 0.011 0.000 2.610 88 H HA 0.312 4.872 4.556 0.006 0.000 0.302 88 H C 1.639 177.003 175.328 0.060 0.000 1.063 88 H CA -0.283 55.789 56.048 0.040 0.000 1.159 88 H CB -0.236 29.562 29.762 0.060 0.000 1.427 88 H HN 0.010 nan 8.280 nan 0.000 0.553 89 E N 2.146 122.290 120.200 -0.093 0.000 2.110 89 E HA -0.078 4.275 4.350 0.006 0.000 0.193 89 E C -0.558 176.057 176.600 0.025 0.000 0.988 89 E CA 0.967 57.333 56.400 -0.056 0.000 0.804 89 E CB -0.813 28.837 29.700 -0.083 0.000 0.745 89 E HN 0.458 nan 8.360 nan 0.000 0.458 90 P HA -0.070 nan 4.420 nan 0.000 0.217 90 P C 0.423 177.770 177.300 0.079 0.000 1.150 90 P CA 1.684 64.812 63.100 0.046 0.000 0.832 90 P CB -0.040 31.683 31.700 0.040 0.000 0.787 91 D N -0.806 119.665 120.400 0.118 0.000 2.123 91 D HA -0.127 4.516 4.640 0.006 0.000 0.196 91 D C 1.963 178.373 176.300 0.184 0.000 0.992 91 D CA 0.955 55.042 54.000 0.146 0.000 0.833 91 D CB -1.101 39.811 40.800 0.186 0.000 0.954 91 D HN -0.043 nan 8.370 nan 0.000 0.455 92 V N 0.820 120.873 119.914 0.232 0.000 2.287 92 V HA -0.248 3.875 4.120 0.006 0.000 0.248 92 V C 2.393 178.568 176.094 0.134 0.000 1.053 92 V CA 1.540 64.000 62.300 0.267 0.000 1.027 92 V CB -0.475 31.459 31.823 0.185 0.000 0.646 92 V HN 0.205 nan 8.190 nan 0.000 0.447 93 Q N -0.199 119.644 119.800 0.071 0.000 2.119 93 Q HA -0.089 4.254 4.340 0.006 0.000 0.201 93 Q C 2.430 178.461 176.000 0.051 0.000 0.972 93 Q CA 1.832 57.657 55.803 0.036 0.000 0.847 93 Q CB -0.709 28.039 28.738 0.016 0.000 0.903 93 Q HN 0.657 nan 8.270 nan 0.000 0.433 94 A N 0.969 123.830 122.820 0.067 0.000 1.902 94 A HA -0.156 4.167 4.320 0.006 0.000 0.217 94 A C 2.130 179.760 177.584 0.077 0.000 1.181 94 A CA 1.328 53.403 52.037 0.064 0.000 0.623 94 A CB -0.637 18.401 19.000 0.063 0.000 0.818 94 A HN 0.333 nan 8.150 nan 0.000 0.443 95 L N -0.470 120.816 121.223 0.105 0.000 2.046 95 L HA -0.126 4.218 4.340 0.006 0.000 0.208 95 L C 2.427 179.360 176.870 0.104 0.000 1.077 95 L CA 2.137 57.044 54.840 0.113 0.000 0.747 95 L CB -0.540 41.617 42.059 0.164 0.000 0.896 95 L HN 0.432 nan 8.230 nan 0.000 0.432 96 M N -1.117 118.543 119.600 0.099 0.000 2.175 96 M HA -0.194 4.290 4.480 0.006 0.000 0.264 96 M C 2.472 178.797 176.300 0.041 0.000 1.063 96 M CA 1.601 56.937 55.300 0.060 0.000 1.119 96 M CB -0.441 32.170 32.600 0.018 0.000 1.377 96 M HN 0.293 nan 8.290 nan 0.000 0.415 97 R N 0.368 120.892 120.500 0.041 0.000 2.073 97 R HA -0.118 4.226 4.340 0.006 0.000 0.234 97 R C 1.927 178.256 176.300 0.049 0.000 1.134 97 R CA 1.437 57.556 56.100 0.031 0.000 0.952 97 R CB -0.198 30.119 30.300 0.028 0.000 0.850 97 R HN 0.195 nan 8.270 nan 0.000 0.433 98 V N 0.206 120.168 119.914 0.080 0.000 2.490 98 V HA -0.304 3.820 4.120 0.006 0.000 0.250 98 V C 2.465 178.663 176.094 0.173 0.000 1.061 98 V CA 1.540 63.926 62.300 0.144 0.000 1.064 98 V CB -0.441 31.464 31.823 0.137 0.000 0.670 98 V HN 0.538 nan 8.190 nan 0.000 0.461 99 C N 0.317 119.679 119.300 0.103 0.000 2.429 99 C HA -0.119 4.345 4.460 0.006 0.000 0.277 99 C C 2.708 177.734 174.990 0.060 0.000 1.262 99 C CA 1.011 60.079 59.018 0.084 0.000 1.733 99 C CB -1.331 26.439 27.740 0.050 0.000 2.010 99 C HN 0.631 nan 8.230 nan 0.000 0.483 100 N N 0.946 119.663 118.700 0.029 0.000 2.142 100 N HA -0.088 4.655 4.740 0.006 0.000 0.186 100 N C 1.718 177.213 175.510 -0.026 0.000 1.023 100 N CA 1.042 54.090 53.050 -0.005 0.000 0.852 100 N CB -0.637 37.841 38.487 -0.015 0.000 0.998 100 N HN 0.329 nan 8.380 nan 0.000 0.424 101 V N 1.134 121.025 119.914 -0.039 0.000 2.332 101 V HA -0.201 3.922 4.120 0.006 0.000 0.248 101 V C 1.389 177.299 176.094 -0.305 0.000 1.055 101 V CA 1.519 63.715 62.300 -0.172 0.000 1.038 101 V CB -0.515 31.180 31.823 -0.214 0.000 0.651 101 V HN 0.464 nan 8.190 nan 0.000 0.450 102 H N -0.524 118.548 119.070 0.005 0.000 2.517 102 H HA 0.281 4.839 4.556 0.004 0.000 0.282 102 H C 1.821 177.153 175.328 0.008 0.000 1.023 102 H CA 0.690 56.744 56.048 0.009 0.000 1.169 102 H CB 0.081 29.852 29.762 0.014 0.000 1.454 102 H HN 0.519 nan 8.280 nan 0.000 0.556 103 G N 1.611 110.440 108.800 0.049 0.000 2.283 103 G HA2 -0.287 3.676 3.960 0.006 0.000 0.280 103 G HA3 -0.287 3.676 3.960 0.006 0.000 0.280 103 G C 0.220 175.136 174.900 0.027 0.000 1.029 103 G CA 0.442 45.556 45.100 0.023 0.000 0.840 103 G HN 0.236 nan 8.290 nan 0.000 0.505 104 V N 2.666 122.606 119.914 0.044 0.000 2.406 104 V HA 0.361 4.485 4.120 0.006 0.000 0.272 104 V C -0.943 175.130 176.094 -0.035 0.000 1.043 104 V CA -1.398 60.918 62.300 0.027 0.000 0.915 104 V CB 1.363 33.218 31.823 0.054 0.000 0.988 104 V HN 0.316 nan 8.190 nan 0.000 0.466 105 P HA 0.126 nan 4.420 nan 0.000 0.267 105 P C -0.902 176.333 177.300 -0.109 0.000 1.205 105 P CA -0.163 62.824 63.100 -0.189 0.000 0.765 105 P CB 1.230 32.678 31.700 -0.420 0.000 0.828 106 L N 3.301 124.468 121.223 -0.093 0.000 2.381 106 L HA 0.717 5.061 4.340 0.006 0.000 0.274 106 L C -0.980 175.850 176.870 -0.066 0.000 0.988 106 L CA -0.782 54.029 54.840 -0.049 0.000 0.824 106 L CB 1.782 43.833 42.059 -0.014 0.000 1.263 106 L HN 0.449 nan 8.230 nan 0.000 0.410 107 A N 2.455 125.240 122.820 -0.058 0.000 2.288 107 A HA 0.581 4.904 4.320 0.006 0.000 0.320 107 A C 0.669 178.213 177.584 -0.067 0.000 1.217 107 A CA 0.193 52.183 52.037 -0.079 0.000 0.840 107 A CB 0.710 19.649 19.000 -0.102 0.000 1.179 107 A HN 0.903 nan 8.150 nan 0.000 0.504 108 T N -1.074 113.427 114.554 -0.088 0.000 3.069 108 T HA 0.225 4.578 4.350 0.006 0.000 0.252 108 T C 0.274 174.903 174.700 -0.118 0.000 1.053 108 T CA 0.395 62.424 62.100 -0.119 0.000 0.964 108 T CB -0.672 68.104 68.868 -0.154 0.000 1.005 108 T HN 0.823 nan 8.240 nan 0.000 0.532 109 N N -0.596 118.042 118.700 -0.104 0.000 2.732 109 N HA 0.434 5.178 4.740 0.006 0.000 0.259 109 N C 0.260 175.703 175.510 -0.112 0.000 1.402 109 N CA -1.040 51.954 53.050 -0.094 0.000 0.829 109 N CB 0.770 39.216 38.487 -0.068 0.000 1.495 109 N HN -0.110 nan 8.380 nan 0.000 0.511 110 L N 0.321 121.489 121.223 -0.091 0.000 2.013 110 L HA -0.064 4.280 4.340 0.006 0.000 0.212 110 L C 1.536 178.388 176.870 -0.031 0.000 1.073 110 L CA 1.753 56.542 54.840 -0.086 0.000 0.753 110 L CB -0.561 41.493 42.059 -0.008 0.000 0.890 110 L HN 0.609 nan 8.230 nan 0.000 0.432 111 V N -0.253 119.657 119.914 -0.007 0.000 2.343 111 V HA -0.283 3.840 4.120 0.006 0.000 0.247 111 V C 2.742 178.836 176.094 0.001 0.000 1.051 111 V CA 1.594 63.905 62.300 0.017 0.000 1.036 111 V CB -1.397 30.432 31.823 0.010 0.000 0.654 111 V HN 0.604 nan 8.190 nan 0.000 0.451 112 A N -0.043 122.755 122.820 -0.037 0.000 1.969 112 A HA -0.050 4.274 4.320 0.006 0.000 0.218 112 A C 2.408 179.957 177.584 -0.058 0.000 1.169 112 A CA 1.868 53.873 52.037 -0.052 0.000 0.635 112 A CB -0.643 18.313 19.000 -0.073 0.000 0.810 112 A HN 0.560 nan 8.150 nan 0.000 0.445 113 A N -0.402 122.356 122.820 -0.104 0.000 1.930 113 A HA -0.125 4.199 4.320 0.006 0.000 0.217 113 A C 1.946 179.569 177.584 0.066 0.000 1.175 113 A CA 1.562 53.496 52.037 -0.173 0.000 0.627 113 A CB -0.373 18.260 19.000 -0.611 0.000 0.815 113 A HN 0.449 nan 8.150 nan 0.000 0.443 114 E N 0.010 120.301 120.200 0.150 0.000 2.077 114 E HA -0.142 4.212 4.350 0.006 0.000 0.193 114 E C 2.349 179.009 176.600 0.101 0.000 0.989 114 E CA 1.213 57.741 56.400 0.213 0.000 0.800 114 E CB -0.516 29.308 29.700 0.206 0.000 0.746 114 E HN 0.577 nan 8.360 nan 0.000 0.452 115 A N 1.175 124.033 122.820 0.064 0.000 1.902 115 A HA -0.121 4.202 4.320 0.006 0.000 0.217 115 A C 2.365 179.990 177.584 0.069 0.000 1.181 115 A CA 0.945 53.010 52.037 0.048 0.000 0.623 115 A CB -0.652 18.352 19.000 0.005 0.000 0.818 115 A HN 0.171 nan 8.150 nan 0.000 0.443 116 L N -1.158 120.093 121.223 0.046 0.000 2.056 116 L HA -0.140 4.204 4.340 0.006 0.000 0.207 116 L C 2.479 179.451 176.870 0.171 0.000 1.078 116 L CA 1.182 56.073 54.840 0.086 0.000 0.749 116 L CB -0.315 41.753 42.059 0.016 0.000 0.901 116 L HN 0.449 nan 8.230 nan 0.000 0.433 117 I N -0.027 120.599 120.570 0.093 0.000 2.361 117 I HA -0.226 3.948 4.170 0.006 0.000 0.251 117 I C 2.461 178.563 176.117 -0.025 0.000 1.133 117 I CA 1.435 62.726 61.300 -0.015 0.000 1.413 117 I CB -0.283 37.572 38.000 -0.243 0.000 1.073 117 I HN 0.131 nan 8.210 nan 0.000 0.424 118 A N -0.709 122.129 122.820 0.029 0.000 1.930 118 A HA -0.239 4.084 4.320 0.006 0.000 0.217 118 A C 2.214 179.864 177.584 0.109 0.000 1.175 118 A CA 1.448 53.519 52.037 0.056 0.000 0.627 118 A CB -1.486 17.561 19.000 0.078 0.000 0.815 118 A HN 0.705 nan 8.150 nan 0.000 0.443 119 W N 0.767 122.041 121.300 -0.043 0.000 2.358 119 W HA -0.156 4.506 4.660 0.003 0.000 0.303 119 W C 1.685 178.172 176.519 -0.053 0.000 1.208 119 W CA 1.894 59.217 57.345 -0.037 0.000 1.274 119 W CB -0.224 29.215 29.460 -0.035 0.000 1.138 119 W HN 0.284 nan 8.180 nan 0.000 0.515 120 I N 0.335 120.906 120.570 0.002 0.000 2.286 120 I HA -0.295 3.878 4.170 0.006 0.000 0.248 120 I C 2.669 178.622 176.117 -0.274 0.000 1.115 120 I CA 1.640 62.750 61.300 -0.316 0.000 1.392 120 I CB -0.677 37.158 38.000 -0.275 0.000 1.065 120 I HN 0.009 nan 8.210 nan 0.000 0.418 121 R N 1.512 121.933 120.500 -0.131 0.000 2.075 121 R HA -0.183 4.160 4.340 0.006 0.000 0.230 121 R C 2.362 178.620 176.300 -0.070 0.000 1.140 121 R CA 1.585 57.654 56.100 -0.051 0.000 0.928 121 R CB -0.096 30.196 30.300 -0.013 0.000 0.834 121 R HN 0.145 nan 8.270 nan 0.000 0.429 122 K N 0.041 120.384 120.400 -0.094 0.000 2.089 122 K HA -0.116 4.207 4.320 0.006 0.000 0.210 122 K C 1.280 177.786 176.600 -0.158 0.000 1.048 122 K CA 1.184 57.410 56.287 -0.101 0.000 0.926 122 K CB -0.629 31.816 32.500 -0.091 0.000 0.714 122 K HN 0.378 nan 8.250 nan 0.000 0.448 123 G N 0.000 108.619 108.800 -0.302 0.000 5.446 123 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 123 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 123 G CA 0.000 44.903 45.100 -0.329 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925