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 2h65_1_A DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIET 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.452 175.510 -0.096 0.000 1.280 35 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 35 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 36 S N -1.768 113.885 115.700 -0.079 0.000 2.599 36 S HA 0.641 5.112 4.470 0.002 0.000 0.294 36 S C -1.075 173.484 174.600 -0.069 0.000 1.094 36 S CA -0.677 57.475 58.200 -0.080 0.000 0.931 36 S CB 0.963 64.171 63.200 0.014 0.000 1.093 36 S HN 0.418 nan 8.310 nan 0.000 0.488 37 Y N 1.647 121.984 120.300 0.061 0.000 2.597 37 Y HA 0.202 4.754 4.550 0.003 0.000 0.336 37 Y C 1.154 177.113 175.900 0.098 0.000 1.216 37 Y CA 0.210 58.358 58.100 0.081 0.000 1.463 37 Y CB 0.565 39.075 38.460 0.083 0.000 1.303 37 Y HN 0.688 nan 8.280 nan 0.000 0.576 38 K N 3.931 124.520 120.400 0.314 0.000 2.378 38 K HA 0.099 4.421 4.320 0.002 0.000 0.288 38 K C -0.266 176.526 176.600 0.319 0.000 1.057 38 K CA -0.126 56.310 56.287 0.249 0.000 0.971 38 K CB 0.171 32.812 32.500 0.236 0.000 0.975 38 K HN 0.655 nan 8.250 nan 0.000 0.475 39 M N 4.182 123.913 119.600 0.217 0.000 2.685 39 M HA 0.023 4.505 4.480 0.002 0.000 0.355 39 M C -0.225 176.169 176.300 0.157 0.000 1.197 39 M CA 0.040 55.462 55.300 0.204 0.000 0.947 39 M CB 0.227 32.908 32.600 0.136 0.000 1.346 39 M HN 0.587 nan 8.290 nan 0.000 0.516 40 D N -0.494 119.976 120.400 0.118 0.000 2.894 40 D HA 0.073 4.714 4.640 0.002 0.000 0.273 40 D C -0.374 175.908 176.300 -0.030 0.000 1.328 40 D CA -0.238 53.777 54.000 0.025 0.000 0.845 40 D CB -0.083 40.700 40.800 -0.029 0.000 1.072 40 D HN 0.084 nan 8.370 nan 0.000 0.484 41 Y N 0.563 120.865 120.300 0.003 0.000 2.295 41 Y HA 0.247 4.798 4.550 0.001 0.000 0.331 41 Y C -0.930 174.964 175.900 -0.010 0.000 1.311 41 Y CA -1.930 56.172 58.100 0.004 0.000 1.430 41 Y CB 0.139 38.606 38.460 0.010 0.000 1.339 41 Y HN -0.131 nan 8.280 nan 0.000 0.552 42 P HA -0.151 nan 4.420 nan 0.000 0.217 42 P C -0.824 176.508 177.300 0.053 0.000 1.148 42 P CA 1.713 64.858 63.100 0.074 0.000 0.828 42 P CB 0.305 32.047 31.700 0.069 0.000 0.783 43 E N -2.620 117.621 120.200 0.067 0.000 2.317 43 E HA 0.262 4.614 4.350 0.002 0.000 0.270 43 E C 0.600 177.168 176.600 -0.053 0.000 0.885 43 E CA -0.775 55.623 56.400 -0.004 0.000 0.760 43 E CB 1.287 30.984 29.700 -0.005 0.000 1.227 43 E HN -0.214 nan 8.360 nan 0.000 0.434 44 M N 0.637 120.121 119.600 -0.193 0.000 2.200 44 M HA 0.093 4.575 4.480 0.002 0.000 0.265 44 M C 0.894 176.967 176.300 -0.378 0.000 1.066 44 M CA 1.405 56.461 55.300 -0.407 0.000 1.127 44 M CB -0.701 31.381 32.600 -0.863 0.000 1.379 44 M HN 0.839 nan 8.290 nan 0.000 0.420 45 G N -0.308 108.354 108.800 -0.231 0.000 2.346 45 G HA2 0.099 4.060 3.960 0.002 0.000 0.294 45 G HA3 0.099 4.060 3.960 0.002 0.000 0.294 45 G C -1.450 173.543 174.900 0.154 0.000 1.294 45 G CA -1.035 44.080 45.100 0.026 0.000 0.962 45 G HN 0.198 nan 8.290 nan 0.000 0.508 46 L N -0.584 120.786 121.223 0.245 0.000 2.343 46 L HA 0.670 5.012 4.340 0.002 0.000 0.275 46 L C 0.205 177.083 176.870 0.013 0.000 1.056 46 L CA -0.801 54.149 54.840 0.183 0.000 0.804 46 L CB 1.830 44.045 42.059 0.260 0.000 1.203 46 L HN 0.751 nan 8.230 nan 0.000 0.440 47 C N 4.888 124.124 119.300 -0.107 0.000 2.356 47 C HA 0.515 4.977 4.460 0.002 0.000 0.324 47 C C -0.289 174.499 174.990 -0.335 0.000 1.167 47 C CA -0.634 58.125 59.018 -0.432 0.000 1.420 47 C CB -0.381 27.041 27.740 -0.531 0.000 2.036 47 C HN 0.532 nan 8.230 nan 0.000 0.435 48 I N 7.096 127.427 120.570 -0.399 0.000 2.315 48 I HA 0.403 4.574 4.170 0.002 0.000 0.291 48 I C 0.225 176.200 176.117 -0.236 0.000 1.006 48 I CA -0.483 60.690 61.300 -0.212 0.000 1.265 48 I CB 1.129 39.079 38.000 -0.083 0.000 1.387 48 I HN 0.569 nan 8.210 nan 0.000 0.475 49 I N 6.812 127.296 120.570 -0.143 0.000 2.355 49 I HA 0.340 4.511 4.170 0.002 0.000 0.288 49 I C -0.377 175.715 176.117 -0.042 0.000 0.999 49 I CA -0.601 60.633 61.300 -0.109 0.000 1.163 49 I CB 1.714 39.663 38.000 -0.084 0.000 1.316 49 I HN 0.223 nan 8.210 nan 0.000 0.454 50 I N 5.285 125.844 120.570 -0.018 0.000 2.330 50 I HA 0.257 4.428 4.170 0.002 0.000 0.286 50 I C -0.222 175.911 176.117 0.027 0.000 1.025 50 I CA -0.442 60.868 61.300 0.017 0.000 1.197 50 I CB 0.731 38.760 38.000 0.048 0.000 1.358 50 I HN 0.520 nan 8.210 nan 0.000 0.467 51 N N 6.105 124.816 118.700 0.018 0.000 2.511 51 N HA 0.262 5.004 4.740 0.002 0.000 0.249 51 N C -0.938 174.578 175.510 0.009 0.000 0.971 51 N CA -0.276 52.789 53.050 0.026 0.000 0.938 51 N CB 0.662 39.159 38.487 0.017 0.000 1.131 51 N HN 0.297 nan 8.380 nan 0.000 0.505 52 N N 2.805 121.524 118.700 0.032 0.000 2.457 52 N HA 0.155 4.897 4.740 0.002 0.000 0.250 52 N C 0.466 175.956 175.510 -0.032 0.000 0.982 52 N CA -0.203 52.797 53.050 -0.083 0.000 0.941 52 N CB 1.917 40.333 38.487 -0.117 0.000 1.120 52 N HN 0.620 nan 8.380 nan 0.000 0.505 53 K N 1.620 121.960 120.400 -0.100 0.000 2.262 53 K HA 0.205 4.526 4.320 0.002 0.000 0.200 53 K C -0.288 176.326 176.600 0.024 0.000 1.058 53 K CA 0.458 56.761 56.287 0.028 0.000 0.974 53 K CB 0.413 32.921 32.500 0.014 0.000 0.910 53 K HN 0.374 nan 8.250 nan 0.000 0.484 54 N N 0.671 119.262 118.700 -0.182 0.000 2.400 54 N HA 0.228 4.970 4.740 0.002 0.000 0.288 54 N C -1.252 174.050 175.510 -0.345 0.000 1.024 54 N CA -0.223 52.763 53.050 -0.107 0.000 0.894 54 N CB 1.279 39.728 38.487 -0.063 0.000 1.173 54 N HN -0.072 nan 8.380 nan 0.000 0.487 55 F N -0.172 119.805 119.950 0.046 0.000 2.579 55 F HA 0.234 4.762 4.527 0.002 0.000 0.324 55 F C 1.031 176.887 175.800 0.093 0.000 1.058 55 F CA -0.910 57.143 58.000 0.089 0.000 0.944 55 F CB 0.813 39.867 39.000 0.090 0.000 1.245 55 F HN 0.348 nan 8.300 nan 0.000 0.477 56 H N 1.970 121.172 119.070 0.220 0.000 2.928 56 H HA 0.072 4.629 4.556 0.002 0.000 0.338 56 H C 0.678 176.085 175.328 0.131 0.000 1.047 56 H CA 0.188 56.318 56.048 0.136 0.000 1.435 56 H CB 1.123 30.955 29.762 0.118 0.000 1.428 56 H HN 0.479 nan 8.280 nan 0.000 0.590 57 K N 2.288 122.593 120.400 -0.159 0.000 2.228 57 K HA -0.183 4.138 4.320 0.002 0.000 0.205 57 K C 2.230 178.926 176.600 0.160 0.000 1.045 57 K CA 1.584 57.862 56.287 -0.014 0.000 0.931 57 K CB -0.288 32.143 32.500 -0.116 0.000 0.727 57 K HN 0.669 nan 8.250 nan 0.000 0.458 58 S N -0.327 115.647 115.700 0.456 0.000 2.419 58 S HA -0.183 4.288 4.470 0.002 0.000 0.233 58 S C 2.029 176.748 174.600 0.198 0.000 1.016 58 S CA 1.583 59.966 58.200 0.305 0.000 0.974 58 S CB -0.990 62.361 63.200 0.252 0.000 0.786 58 S HN 0.513 nan 8.310 nan 0.000 0.492 59 T N -1.726 112.965 114.554 0.229 0.000 2.857 59 T HA 0.290 4.641 4.350 0.002 0.000 0.266 59 T C 1.865 176.572 174.700 0.012 0.000 1.048 59 T CA 1.218 63.415 62.100 0.162 0.000 1.139 59 T CB -1.196 67.793 68.868 0.201 0.000 0.874 59 T HN 1.396 nan 8.240 nan 0.000 0.455 60 G N 0.982 109.779 108.800 -0.006 0.000 2.132 60 G HA2 -0.193 3.768 3.960 0.002 0.000 0.234 60 G HA3 -0.193 3.768 3.960 0.002 0.000 0.234 60 G C -0.029 174.762 174.900 -0.182 0.000 0.989 60 G CA 0.190 45.246 45.100 -0.073 0.000 0.676 60 G HN 0.585 nan 8.290 nan 0.000 0.522 61 M N 2.517 121.968 119.600 -0.248 0.000 2.167 61 M HA 0.349 4.830 4.480 0.002 0.000 0.333 61 M C 1.082 177.272 176.300 -0.183 0.000 1.030 61 M CA -0.089 54.977 55.300 -0.391 0.000 0.963 61 M CB 1.225 33.333 32.600 -0.820 0.000 1.589 61 M HN 0.429 nan 8.290 nan 0.000 0.431 62 T N 1.081 115.558 114.554 -0.130 0.000 2.813 62 T HA 0.182 4.533 4.350 0.002 0.000 0.297 62 T C 0.614 175.331 174.700 0.028 0.000 1.036 62 T CA -0.591 61.490 62.100 -0.031 0.000 1.044 62 T CB 0.823 69.670 68.868 -0.035 0.000 0.993 62 T HN 0.671 nan 8.240 nan 0.000 0.535 63 S N 0.268 116.012 115.700 0.073 0.000 2.599 63 S HA -0.033 4.438 4.470 0.002 0.000 0.303 63 S C 0.595 175.250 174.600 0.092 0.000 1.267 63 S CA -0.253 58.011 58.200 0.108 0.000 1.055 63 S CB -0.261 62.975 63.200 0.061 0.000 0.790 63 S HN 0.637 nan 8.310 nan 0.000 0.500 64 R N 3.281 123.866 120.500 0.141 0.000 4.071 64 R HA 0.120 4.461 4.340 0.002 0.000 0.220 64 R C 0.427 176.771 176.300 0.072 0.000 1.614 64 R CA -0.174 55.991 56.100 0.109 0.000 1.505 64 R CB -0.153 30.252 30.300 0.174 0.000 1.384 64 R HN 0.710 nan 8.270 nan 0.000 0.758 65 S N -0.410 115.318 115.700 0.047 0.000 2.552 65 S HA 0.221 4.692 4.470 0.002 0.000 0.289 65 S C 1.356 175.974 174.600 0.030 0.000 1.304 65 S CA 0.316 58.536 58.200 0.033 0.000 1.063 65 S CB 1.230 64.443 63.200 0.022 0.000 0.848 65 S HN 0.755 nan 8.310 nan 0.000 0.499 66 G N 1.737 110.553 108.800 0.027 0.000 2.232 66 G HA2 -0.306 3.656 3.960 0.002 0.000 0.226 66 G HA3 -0.306 3.656 3.960 0.002 0.000 0.226 66 G C 0.895 175.813 174.900 0.029 0.000 0.996 66 G CA 0.498 45.612 45.100 0.024 0.000 0.626 66 G HN 1.000 nan 8.290 nan 0.000 0.509 67 T N 0.288 114.865 114.554 0.039 0.000 2.915 67 T HA 0.006 4.357 4.350 0.002 0.000 0.269 67 T C 1.938 176.659 174.700 0.034 0.000 1.071 67 T CA 2.170 64.297 62.100 0.044 0.000 1.132 67 T CB -0.306 68.601 68.868 0.065 0.000 0.878 67 T HN 0.329 nan 8.240 nan 0.000 0.479 68 D N 0.420 120.836 120.400 0.027 0.000 2.144 68 D HA -0.027 4.614 4.640 0.002 0.000 0.200 68 D C 2.178 178.489 176.300 0.019 0.000 0.978 68 D CA 0.617 54.629 54.000 0.021 0.000 0.833 68 D CB -0.390 40.419 40.800 0.016 0.000 0.961 68 D HN 0.274 nan 8.370 nan 0.000 0.470 69 V N 1.329 121.254 119.914 0.019 0.000 2.343 69 V HA -0.218 3.903 4.120 0.002 0.000 0.247 69 V C 1.881 177.986 176.094 0.018 0.000 1.051 69 V CA 1.663 63.972 62.300 0.016 0.000 1.036 69 V CB -0.349 31.482 31.823 0.014 0.000 0.654 69 V HN 0.101 nan 8.190 nan 0.000 0.451 70 D N 0.523 120.937 120.400 0.023 0.000 2.087 70 D HA -0.159 4.483 4.640 0.002 0.000 0.192 70 D C 2.269 178.588 176.300 0.030 0.000 0.993 70 D CA 1.856 55.871 54.000 0.026 0.000 0.828 70 D CB -0.517 40.302 40.800 0.032 0.000 0.968 70 D HN 0.406 nan 8.370 nan 0.000 0.448 71 A N 1.031 123.869 122.820 0.029 0.000 1.917 71 A HA -0.164 4.157 4.320 0.002 0.000 0.219 71 A C 2.302 179.904 177.584 0.030 0.000 1.182 71 A CA 2.733 54.787 52.037 0.027 0.000 0.633 71 A CB -0.780 18.233 19.000 0.020 0.000 0.819 71 A HN 0.270 nan 8.150 nan 0.000 0.448 72 A N -0.393 122.441 122.820 0.025 0.000 1.930 72 A HA -0.161 4.160 4.320 0.002 0.000 0.217 72 A C 2.037 179.636 177.584 0.025 0.000 1.175 72 A CA 1.767 53.818 52.037 0.023 0.000 0.627 72 A CB -0.573 18.437 19.000 0.017 0.000 0.815 72 A HN 0.546 nan 8.150 nan 0.000 0.443 73 N N 0.314 119.028 118.700 0.023 0.000 2.106 73 N HA -0.067 4.674 4.740 0.002 0.000 0.188 73 N C 1.635 177.160 175.510 0.025 0.000 1.029 73 N CA 1.400 54.458 53.050 0.014 0.000 0.848 73 N CB -0.402 38.091 38.487 0.009 0.000 1.007 73 N HN 0.483 nan 8.380 nan 0.000 0.423 74 L N 0.512 121.772 121.223 0.061 0.000 2.083 74 L HA -0.087 4.255 4.340 0.002 0.000 0.209 74 L C 2.688 179.679 176.870 0.202 0.000 1.083 74 L CA 0.859 55.789 54.840 0.151 0.000 0.752 74 L CB -0.305 41.855 42.059 0.169 0.000 0.899 74 L HN 0.209 nan 8.230 nan 0.000 0.433 75 R N 0.302 120.870 120.500 0.113 0.000 2.073 75 R HA -0.237 4.104 4.340 0.002 0.000 0.234 75 R C 2.253 178.608 176.300 0.093 0.000 1.134 75 R CA 1.881 58.043 56.100 0.102 0.000 0.952 75 R CB -0.073 30.260 30.300 0.055 0.000 0.850 75 R HN 0.182 nan 8.270 nan 0.000 0.433 76 E N -0.134 120.096 120.200 0.050 0.000 2.110 76 E HA -0.119 4.232 4.350 0.002 0.000 0.193 76 E C 1.638 178.237 176.600 -0.002 0.000 0.988 76 E CA 2.158 58.572 56.400 0.024 0.000 0.804 76 E CB -0.267 29.438 29.700 0.007 0.000 0.745 76 E HN 0.298 nan 8.360 nan 0.000 0.458 77 T N -0.124 114.402 114.554 -0.047 0.000 2.674 77 T HA -0.119 4.233 4.350 0.002 0.000 0.265 77 T C 1.402 175.959 174.700 -0.238 0.000 1.039 77 T CA 1.563 63.552 62.100 -0.184 0.000 1.150 77 T CB -0.511 68.163 68.868 -0.323 0.000 0.864 77 T HN 0.159 nan 8.240 nan 0.000 0.427 78 F N 1.187 121.123 119.950 -0.023 0.000 2.293 78 F HA 0.107 4.635 4.527 0.002 0.000 0.300 78 F C 2.502 178.361 175.800 0.097 0.000 1.086 78 F CA 0.524 58.526 58.000 0.003 0.000 1.375 78 F CB -0.322 38.612 39.000 -0.111 0.000 1.045 78 F HN -0.009 nan 8.300 nan 0.000 0.516 79 R N 0.568 121.176 120.500 0.181 0.000 2.096 79 R HA -0.141 4.200 4.340 0.002 0.000 0.235 79 R C 1.755 178.109 176.300 0.090 0.000 1.127 79 R CA 1.488 57.666 56.100 0.130 0.000 0.968 79 R CB -0.255 30.093 30.300 0.080 0.000 0.861 79 R HN 0.191 nan 8.270 nan 0.000 0.440 80 N N 0.532 119.262 118.700 0.049 0.000 2.459 80 N HA -0.073 4.668 4.740 0.002 0.000 0.181 80 N C 1.230 176.764 175.510 0.040 0.000 1.046 80 N CA 0.703 53.767 53.050 0.024 0.000 0.904 80 N CB 0.191 38.672 38.487 -0.011 0.000 0.964 80 N HN 0.323 nan 8.380 nan 0.000 0.444 81 L N 0.602 121.880 121.223 0.092 0.000 2.592 81 L HA 0.136 4.478 4.340 0.002 0.000 0.227 81 L C 0.080 177.035 176.870 0.143 0.000 1.127 81 L CA 0.055 54.985 54.840 0.149 0.000 0.884 81 L CB 0.099 42.310 42.059 0.253 0.000 1.065 81 L HN -0.083 nan 8.230 nan 0.000 0.457 82 K N -1.633 118.834 120.400 0.112 0.000 3.338 82 K HA -0.195 4.127 4.320 0.002 0.000 0.292 82 K C -0.858 175.726 176.600 -0.027 0.000 1.268 82 K CA 0.757 57.059 56.287 0.025 0.000 0.853 82 K CB -2.665 29.809 32.500 -0.043 0.000 1.342 82 K HN 0.200 nan 8.250 nan 0.000 0.501 83 Y N 1.232 121.583 120.300 0.084 0.000 2.310 83 Y HA 0.222 4.773 4.550 0.002 0.000 0.326 83 Y C 1.143 177.067 175.900 0.041 0.000 1.151 83 Y CA -0.504 57.636 58.100 0.066 0.000 1.195 83 Y CB 0.932 39.447 38.460 0.092 0.000 1.210 83 Y HN -0.032 nan 8.280 nan 0.000 0.483 84 E N 2.452 122.740 120.200 0.147 0.000 2.003 84 E HA 0.214 4.565 4.350 0.002 0.000 0.279 84 E C -0.999 175.651 176.600 0.084 0.000 1.132 84 E CA -0.350 56.105 56.400 0.091 0.000 0.888 84 E CB 0.566 30.301 29.700 0.058 0.000 1.056 84 E HN 0.277 nan 8.360 nan 0.000 0.399 85 V N 4.559 124.517 119.914 0.074 0.000 2.498 85 V HA 0.216 4.337 4.120 0.002 0.000 0.279 85 V C 0.379 176.480 176.094 0.011 0.000 1.048 85 V CA -0.249 62.068 62.300 0.028 0.000 0.967 85 V CB 0.881 32.733 31.823 0.048 0.000 0.988 85 V HN 0.590 nan 8.190 nan 0.000 0.473 86 R N 3.580 124.071 120.500 -0.015 0.000 2.435 86 R HA 0.410 4.751 4.340 0.002 0.000 0.308 86 R C -0.987 175.303 176.300 -0.017 0.000 0.975 86 R CA -0.639 55.459 56.100 -0.004 0.000 0.867 86 R CB 1.172 31.477 30.300 0.009 0.000 1.171 86 R HN 0.655 nan 8.270 nan 0.000 0.470 87 N N 2.295 120.990 118.700 -0.007 0.000 2.472 87 N HA 0.214 4.955 4.740 0.002 0.000 0.277 87 N C -0.876 174.633 175.510 -0.003 0.000 1.081 87 N CA -0.180 52.864 53.050 -0.009 0.000 0.973 87 N CB 0.930 39.416 38.487 -0.001 0.000 1.105 87 N HN 0.124 nan 8.380 nan 0.000 0.470 88 K N 1.851 122.249 120.400 -0.004 0.000 2.397 88 K HA 0.418 4.740 4.320 0.002 0.000 0.253 88 K C -1.069 175.529 176.600 -0.003 0.000 0.932 88 K CA -0.693 55.594 56.287 0.000 0.000 0.795 88 K CB 1.733 34.238 32.500 0.008 0.000 1.159 88 K HN 0.562 nan 8.250 nan 0.000 0.424 89 N N 1.425 120.120 118.700 -0.009 0.000 2.319 89 N HA 0.222 4.963 4.740 0.002 0.000 0.305 89 N C -1.481 174.007 175.510 -0.037 0.000 1.103 89 N CA -0.629 52.409 53.050 -0.020 0.000 0.815 89 N CB 0.975 39.451 38.487 -0.019 0.000 1.288 89 N HN 0.393 nan 8.380 nan 0.000 0.493 90 D N 1.155 121.514 120.400 -0.068 0.000 3.301 90 D HA -0.185 4.456 4.640 0.002 0.000 0.220 90 D C -1.003 175.255 176.300 -0.070 0.000 1.173 90 D CA 0.932 54.864 54.000 -0.113 0.000 0.974 90 D CB -0.496 40.234 40.800 -0.117 0.000 0.853 90 D HN 0.374 nan 8.370 nan 0.000 0.396 91 L N 1.215 122.409 121.223 -0.049 0.000 2.322 91 L HA 0.342 4.684 4.340 0.002 0.000 0.281 91 L C 1.500 178.370 176.870 -0.000 0.000 1.014 91 L CA -0.847 53.985 54.840 -0.012 0.000 0.815 91 L CB 1.785 43.852 42.059 0.013 0.000 1.247 91 L HN 0.196 nan 8.230 nan 0.000 0.421 92 T N -1.188 113.371 114.554 0.008 0.000 2.748 92 T HA 0.101 4.453 4.350 0.002 0.000 0.304 92 T C 1.294 176.016 174.700 0.037 0.000 1.041 92 T CA -0.398 61.716 62.100 0.024 0.000 1.033 92 T CB 0.666 69.545 68.868 0.019 0.000 0.995 92 T HN 0.787 nan 8.240 nan 0.000 0.536 93 R N 0.674 121.197 120.500 0.039 0.000 2.120 93 R HA -0.103 4.238 4.340 0.002 0.000 0.234 93 R C 1.728 178.048 176.300 0.033 0.000 1.123 93 R CA 1.490 57.610 56.100 0.033 0.000 0.975 93 R CB -0.567 29.733 30.300 -0.001 0.000 0.866 93 R HN 0.650 nan 8.270 nan 0.000 0.446 94 E N 1.455 121.669 120.200 0.023 0.000 2.072 94 E HA -0.133 4.218 4.350 0.002 0.000 0.191 94 E C 1.797 178.411 176.600 0.024 0.000 0.985 94 E CA 1.533 57.946 56.400 0.022 0.000 0.801 94 E CB -0.059 29.648 29.700 0.012 0.000 0.750 94 E HN 0.529 nan 8.360 nan 0.000 0.452 95 E N 0.009 120.222 120.200 0.021 0.000 2.204 95 E HA -0.094 4.257 4.350 0.002 0.000 0.194 95 E C 1.965 178.583 176.600 0.029 0.000 0.989 95 E CA 0.519 56.930 56.400 0.017 0.000 0.824 95 E CB -0.047 29.661 29.700 0.013 0.000 0.756 95 E HN 0.289 nan 8.360 nan 0.000 0.477 96 I N 0.418 121.018 120.570 0.049 0.000 2.286 96 I HA -0.216 3.956 4.170 0.002 0.000 0.245 96 I C 2.195 178.367 176.117 0.092 0.000 1.104 96 I CA 0.706 62.053 61.300 0.078 0.000 1.397 96 I CB 0.001 38.059 38.000 0.096 0.000 1.072 96 I HN -0.013 nan 8.210 nan 0.000 0.417 97 V N 0.763 120.732 119.914 0.092 0.000 2.427 97 V HA -0.254 3.867 4.120 0.002 0.000 0.248 97 V C 2.434 178.508 176.094 -0.033 0.000 1.051 97 V CA 1.914 64.287 62.300 0.123 0.000 1.048 97 V CB -0.671 31.250 31.823 0.164 0.000 0.666 97 V HN 0.508 nan 8.190 nan 0.000 0.456 98 E N 0.316 120.499 120.200 -0.029 0.000 2.051 98 E HA -0.264 4.088 4.350 0.002 0.000 0.192 98 E C 2.233 178.768 176.600 -0.107 0.000 0.991 98 E CA 1.645 57.998 56.400 -0.077 0.000 0.799 98 E CB -0.156 29.523 29.700 -0.034 0.000 0.748 98 E HN 0.441 nan 8.360 nan 0.000 0.449 99 L N 0.743 121.940 121.223 -0.043 0.000 1.994 99 L HA -0.191 4.150 4.340 0.002 0.000 0.208 99 L C 2.404 179.261 176.870 -0.021 0.000 1.071 99 L CA 1.824 56.655 54.840 -0.014 0.000 0.745 99 L CB -0.476 41.605 42.059 0.037 0.000 0.892 99 L HN 0.237 nan 8.230 nan 0.000 0.431 100 M N -0.645 118.958 119.600 0.005 0.000 2.149 100 M HA -0.217 4.265 4.480 0.002 0.000 0.261 100 M C 2.436 178.504 176.300 -0.387 0.000 1.064 100 M CA 1.579 56.915 55.300 0.059 0.000 1.102 100 M CB -1.389 31.380 32.600 0.282 0.000 1.369 100 M HN 0.379 nan 8.290 nan 0.000 0.408 101 R N 0.519 120.554 120.500 -0.775 0.000 2.073 101 R HA -0.180 4.162 4.340 0.002 0.000 0.234 101 R C 1.539 177.551 176.300 -0.479 0.000 1.134 101 R CA 2.005 57.467 56.100 -1.063 0.000 0.952 101 R CB -0.129 29.628 30.300 -0.904 0.000 0.850 101 R HN 0.254 nan 8.270 nan 0.000 0.433 102 D N -0.064 120.170 120.400 -0.276 0.000 2.117 102 D HA -0.132 4.510 4.640 0.002 0.000 0.197 102 D C 1.941 178.186 176.300 -0.091 0.000 0.987 102 D CA 1.155 55.067 54.000 -0.147 0.000 0.829 102 D CB -0.180 40.568 40.800 -0.087 0.000 0.961 102 D HN 0.086 nan 8.370 nan 0.000 0.460 103 V N 1.115 121.008 119.914 -0.034 0.000 2.407 103 V HA -0.206 3.916 4.120 0.002 0.000 0.248 103 V C 2.414 178.573 176.094 0.109 0.000 1.055 103 V CA 1.898 64.257 62.300 0.099 0.000 1.049 103 V CB -0.696 31.291 31.823 0.273 0.000 0.662 103 V HN 0.293 nan 8.190 nan 0.000 0.455 104 S N -0.526 115.086 115.700 -0.146 0.000 2.507 104 S HA -0.103 4.369 4.470 0.002 0.000 0.235 104 S C 1.629 176.161 174.600 -0.115 0.000 0.988 104 S CA 0.923 58.941 58.200 -0.303 0.000 0.944 104 S CB -0.319 62.400 63.200 -0.802 0.000 0.762 104 S HN 0.656 nan 8.310 nan 0.000 0.526 105 K N 0.618 120.964 120.400 -0.091 0.000 2.358 105 K HA 0.240 4.561 4.320 0.002 0.000 0.197 105 K C 0.289 176.862 176.600 -0.044 0.000 1.025 105 K CA -0.011 56.237 56.287 -0.064 0.000 1.104 105 K CB 0.384 32.831 32.500 -0.089 0.000 0.855 105 K HN 0.572 nan 8.250 nan 0.000 0.531 106 E N 1.271 121.440 120.200 -0.053 0.000 2.376 106 E HA -0.004 4.347 4.350 0.002 0.000 0.254 106 E C -0.566 175.926 176.600 -0.180 0.000 1.213 106 E CA -0.221 56.091 56.400 -0.146 0.000 0.945 106 E CB 0.491 30.043 29.700 -0.247 0.000 1.057 106 E HN -0.082 nan 8.360 nan 0.000 0.479 107 D N 0.276 120.551 120.400 -0.208 0.000 2.359 107 D HA 0.068 4.709 4.640 0.002 0.000 0.230 107 D C -0.239 175.925 176.300 -0.226 0.000 1.118 107 D CA -0.113 53.808 54.000 -0.133 0.000 0.844 107 D CB 0.314 41.073 40.800 -0.068 0.000 1.059 107 D HN 0.396 nan 8.370 nan 0.000 0.493 108 H N 2.284 121.343 119.070 -0.018 0.000 2.505 108 H HA 0.121 4.678 4.556 0.003 0.000 0.289 108 H C 1.343 176.639 175.328 -0.054 0.000 1.052 108 H CA -0.100 55.930 56.048 -0.031 0.000 1.156 108 H CB 0.598 30.337 29.762 -0.039 0.000 1.507 108 H HN 0.297 nan 8.280 nan 0.000 0.548 109 S N 0.871 116.606 115.700 0.060 0.000 2.402 109 S HA -0.125 4.347 4.470 0.002 0.000 0.233 109 S C 1.677 176.331 174.600 0.090 0.000 1.030 109 S CA 1.293 59.531 58.200 0.063 0.000 1.003 109 S CB 0.029 63.271 63.200 0.070 0.000 0.813 109 S HN 0.490 nan 8.310 nan 0.000 0.477 110 K N 0.496 120.944 120.400 0.080 0.000 2.437 110 K HA 0.216 4.537 4.320 0.002 0.000 0.205 110 K C 0.008 176.664 176.600 0.093 0.000 1.026 110 K CA 0.024 56.402 56.287 0.152 0.000 1.153 110 K CB 0.466 33.027 32.500 0.102 0.000 0.863 110 K HN 0.165 nan 8.250 nan 0.000 0.502 111 R N -0.251 120.210 120.500 -0.065 0.000 2.711 111 R HA 0.249 4.591 4.340 0.002 0.000 0.284 111 R C 0.540 176.589 176.300 -0.417 0.000 0.968 111 R CA -0.337 55.697 56.100 -0.108 0.000 0.924 111 R CB 1.649 31.968 30.300 0.031 0.000 1.162 111 R HN -0.080 nan 8.270 nan 0.000 0.465 112 S N 0.106 115.641 115.700 -0.275 0.000 2.446 112 S HA -0.027 4.445 4.470 0.002 0.000 0.225 112 S C 0.538 175.023 174.600 -0.191 0.000 1.016 112 S CA 0.778 58.805 58.200 -0.289 0.000 0.943 112 S CB 0.136 63.349 63.200 0.023 0.000 0.786 112 S HN 0.778 nan 8.310 nan 0.000 0.508 113 S N -0.325 115.321 115.700 -0.089 0.000 2.724 113 S HA 0.719 5.191 4.470 0.002 0.000 0.278 113 S C -1.661 172.997 174.600 0.097 0.000 1.190 113 S CA -0.937 57.250 58.200 -0.022 0.000 0.860 113 S CB 1.336 64.553 63.200 0.027 0.000 1.206 113 S HN 0.156 nan 8.310 nan 0.000 0.507 114 F N 0.588 120.445 119.950 -0.156 0.000 2.574 114 F HA 0.769 5.297 4.527 0.002 0.000 0.313 114 F C -1.802 173.760 175.800 -0.397 0.000 1.130 114 F CA -0.622 57.223 58.000 -0.259 0.000 0.936 114 F CB 1.826 40.566 39.000 -0.434 0.000 1.219 114 F HN 0.597 nan 8.300 nan 0.000 0.445 115 V N 5.070 124.254 119.914 -1.217 0.000 2.656 115 V HA 0.541 4.662 4.120 0.002 0.000 0.307 115 V C -1.109 174.045 176.094 -1.566 0.000 1.051 115 V CA -0.860 60.678 62.300 -1.270 0.000 0.893 115 V CB 1.672 32.793 31.823 -1.171 0.000 0.999 115 V HN 1.006 nan 8.190 nan 0.000 0.426 116 C N 5.571 124.072 119.300 -1.331 0.000 2.481 116 C HA 0.832 5.293 4.460 0.002 0.000 0.324 116 C C -0.761 173.919 174.990 -0.517 0.000 1.170 116 C CA -0.179 58.287 59.018 -0.920 0.000 1.361 116 C CB 0.743 27.948 27.740 -0.891 0.000 1.977 116 C HN 0.724 nan 8.230 nan 0.000 0.459 117 V N 7.253 126.958 119.914 -0.347 0.000 2.448 117 V HA 0.537 4.658 4.120 0.002 0.000 0.295 117 V C -0.380 175.675 176.094 -0.064 0.000 1.025 117 V CA -0.412 61.777 62.300 -0.185 0.000 0.859 117 V CB 1.575 33.286 31.823 -0.186 0.000 0.988 117 V HN 0.769 nan 8.190 nan 0.000 0.431 118 L N 6.067 127.296 121.223 0.010 0.000 2.325 118 L HA 0.614 4.955 4.340 0.002 0.000 0.281 118 L C -0.893 176.018 176.870 0.068 0.000 1.004 118 L CA -0.374 54.502 54.840 0.061 0.000 0.823 118 L CB 1.615 43.737 42.059 0.105 0.000 1.236 118 L HN 0.443 nan 8.230 nan 0.000 0.415 119 L N 3.392 124.662 121.223 0.079 0.000 2.316 119 L HA 0.732 5.073 4.340 0.002 0.000 0.280 119 L C -0.053 176.910 176.870 0.154 0.000 1.006 119 L CA -0.037 54.859 54.840 0.093 0.000 0.836 119 L CB 1.644 43.745 42.059 0.071 0.000 1.221 119 L HN 0.712 nan 8.230 nan 0.000 0.418 120 S N 0.631 116.440 115.700 0.183 0.000 2.660 120 S HA 0.288 4.759 4.470 0.002 0.000 0.264 120 S C -1.475 173.248 174.600 0.206 0.000 1.131 120 S CA -0.702 57.681 58.200 0.306 0.000 0.846 120 S CB 0.790 64.224 63.200 0.391 0.000 1.151 120 S HN 0.722 nan 8.310 nan 0.000 0.486 121 H N -0.105 118.984 119.070 0.032 0.000 2.603 121 H HA 0.726 5.283 4.556 0.003 0.000 0.370 121 H C 0.360 175.671 175.328 -0.029 0.000 1.225 121 H CA 1.497 57.418 56.048 -0.211 0.000 1.410 121 H CB 0.907 30.255 29.762 -0.690 0.000 1.495 121 H HN 1.019 nan 8.280 nan 0.000 0.602 122 G N 1.320 109.576 108.800 -0.907 0.000 2.488 122 G HA2 0.453 4.414 3.960 0.002 0.000 0.301 122 G HA3 0.453 4.414 3.960 0.002 0.000 0.301 122 G C -1.542 173.124 174.900 -0.389 0.000 1.339 122 G CA -0.795 44.103 45.100 -0.337 0.000 0.803 122 G HN 0.649 nan 8.290 nan 0.000 0.482 123 E N -0.792 119.366 120.200 -0.071 0.000 2.446 123 E HA 0.337 4.689 4.350 0.002 0.000 0.269 123 E C -1.070 175.525 176.600 -0.009 0.000 0.977 123 E CA -1.010 55.370 56.400 -0.033 0.000 0.854 123 E CB 1.658 31.392 29.700 0.057 0.000 1.545 123 E HN 0.290 nan 8.360 nan 0.000 0.448 124 E N 0.630 120.827 120.200 -0.004 0.000 2.493 124 E HA 0.039 4.390 4.350 0.002 0.000 0.255 124 E C 0.662 177.259 176.600 -0.006 0.000 0.999 124 E CA 1.225 57.622 56.400 -0.006 0.000 0.934 124 E CB 0.430 30.127 29.700 -0.004 0.000 0.940 124 E HN 0.789 nan 8.360 nan 0.000 0.473 125 G N 3.976 112.770 108.800 -0.011 0.000 2.180 125 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 125 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 125 G C 0.403 175.293 174.900 -0.016 0.000 0.989 125 G CA 0.613 45.701 45.100 -0.019 0.000 0.692 125 G HN 0.495 nan 8.290 nan 0.000 0.526 126 I N -0.309 120.262 120.570 0.002 0.000 2.545 126 I HA 0.650 4.822 4.170 0.002 0.000 0.292 126 I C -0.594 175.559 176.117 0.060 0.000 1.040 126 I CA -1.224 60.081 61.300 0.009 0.000 1.068 126 I CB 1.926 39.933 38.000 0.011 0.000 1.251 126 I HN 0.032 nan 8.210 nan 0.000 0.424 127 I N 5.396 126.001 120.570 0.059 0.000 2.569 127 I HA 0.471 4.643 4.170 0.002 0.000 0.296 127 I C -1.348 174.874 176.117 0.175 0.000 1.028 127 I CA -0.257 61.130 61.300 0.144 0.000 1.082 127 I CB 1.606 39.676 38.000 0.116 0.000 1.264 127 I HN 0.250 nan 8.210 nan 0.000 0.429 128 F N 5.242 125.256 119.950 0.107 0.000 2.408 128 F HA 0.631 5.160 4.527 0.002 0.000 0.344 128 F C 1.081 177.071 175.800 0.316 0.000 1.112 128 F CA -0.164 57.961 58.000 0.209 0.000 1.096 128 F CB 1.504 40.646 39.000 0.235 0.000 1.129 128 F HN 0.568 nan 8.300 nan 0.000 0.486 129 G N 0.521 109.515 108.800 0.324 0.000 2.557 129 G HA2 0.287 4.249 3.960 0.002 0.000 0.292 129 G HA3 0.287 4.249 3.960 0.002 0.000 0.292 129 G C 0.875 175.976 174.900 0.334 0.000 1.237 129 G CA -0.084 45.158 45.100 0.235 0.000 0.978 129 G HN 0.684 nan 8.290 nan 0.000 0.498 130 T N -1.513 113.085 114.554 0.073 0.000 2.881 130 T HA -0.177 4.174 4.350 0.002 0.000 0.270 130 T C 1.550 176.401 174.700 0.251 0.000 1.068 130 T CA 1.686 63.755 62.100 -0.052 0.000 1.131 130 T CB -0.152 68.623 68.868 -0.155 0.000 0.871 130 T HN 0.590 nan 8.240 nan 0.000 0.479 131 N N 1.297 120.121 118.700 0.206 0.000 2.227 131 N HA 0.337 5.078 4.740 0.002 0.000 0.196 131 N C 0.633 176.224 175.510 0.136 0.000 1.142 131 N CA 0.320 53.467 53.050 0.161 0.000 0.887 131 N CB 0.702 39.218 38.487 0.048 0.000 1.022 131 N HN 0.617 nan 8.380 nan 0.000 0.500 132 G N 0.178 109.060 108.800 0.137 0.000 2.451 132 G HA2 0.394 4.355 3.960 0.002 0.000 0.292 132 G HA3 0.394 4.355 3.960 0.002 0.000 0.292 132 G C -3.511 171.199 174.900 -0.316 0.000 1.427 132 G CA -0.901 44.179 45.100 -0.033 0.000 0.792 132 G HN -0.043 nan 8.290 nan 0.000 0.498 133 P HA 0.570 nan 4.420 nan 0.000 0.277 133 P C -0.900 176.190 177.300 -0.351 0.000 1.240 133 P CA -0.428 62.140 63.100 -0.888 0.000 0.798 133 P CB 2.258 33.362 31.700 -0.993 0.000 0.979 134 V N 2.392 122.162 119.914 -0.240 0.000 2.711 134 V HA 0.156 4.277 4.120 0.002 0.000 0.304 134 V C -0.667 175.385 176.094 -0.071 0.000 1.097 134 V CA -0.689 61.551 62.300 -0.101 0.000 0.906 134 V CB 1.962 33.770 31.823 -0.026 0.000 1.015 134 V HN 0.657 nan 8.190 nan 0.000 0.427 135 D N 4.689 125.053 120.400 -0.060 0.000 2.389 135 D HA 0.147 4.788 4.640 0.002 0.000 0.247 135 D C 1.103 177.381 176.300 -0.036 0.000 1.128 135 D CA -0.297 53.673 54.000 -0.050 0.000 0.884 135 D CB 1.358 42.124 40.800 -0.057 0.000 1.194 135 D HN 0.335 nan 8.370 nan 0.000 0.441 136 L N 0.827 122.028 121.223 -0.036 0.000 2.131 136 L HA -0.195 4.147 4.340 0.002 0.000 0.210 136 L C 2.397 179.213 176.870 -0.089 0.000 1.092 136 L CA 1.189 56.002 54.840 -0.046 0.000 0.759 136 L CB -0.441 41.584 42.059 -0.055 0.000 0.903 136 L HN 0.391 nan 8.230 nan 0.000 0.435 137 K N 0.742 121.085 120.400 -0.094 0.000 2.103 137 K HA -0.239 4.082 4.320 0.002 0.000 0.207 137 K C 2.113 178.628 176.600 -0.142 0.000 1.048 137 K CA 1.476 57.693 56.287 -0.118 0.000 0.930 137 K CB -0.082 32.360 32.500 -0.097 0.000 0.716 137 K HN 0.070 nan 8.250 nan 0.000 0.444 138 K N 0.006 120.331 120.400 -0.125 0.000 2.148 138 K HA -0.075 4.246 4.320 0.002 0.000 0.204 138 K C 1.855 178.336 176.600 -0.199 0.000 1.050 138 K CA 1.364 57.541 56.287 -0.183 0.000 0.942 138 K CB -0.022 32.416 32.500 -0.104 0.000 0.724 138 K HN 0.162 nan 8.250 nan 0.000 0.446 139 I N 0.596 121.164 120.570 -0.003 0.000 2.277 139 I HA -0.212 3.959 4.170 0.002 0.000 0.243 139 I C 2.374 178.664 176.117 0.288 0.000 1.094 139 I CA 1.476 62.917 61.300 0.235 0.000 1.393 139 I CB -0.377 37.772 38.000 0.249 0.000 1.078 139 I HN 0.317 nan 8.210 nan 0.000 0.417 140 T N -1.889 112.672 114.554 0.012 0.000 2.951 140 T HA -0.070 4.281 4.350 0.002 0.000 0.268 140 T C 1.639 176.386 174.700 0.078 0.000 1.073 140 T CA 0.913 62.983 62.100 -0.050 0.000 1.134 140 T CB -0.434 68.106 68.868 -0.546 0.000 0.884 140 T HN 0.151 nan 8.240 nan 0.000 0.479 141 N N 0.836 119.468 118.700 -0.113 0.000 2.364 141 N HA 0.033 4.775 4.740 0.002 0.000 0.183 141 N C 1.032 176.406 175.510 -0.227 0.000 1.022 141 N CA 0.589 53.523 53.050 -0.193 0.000 0.883 141 N CB -0.583 37.717 38.487 -0.312 0.000 0.965 141 N HN 0.433 nan 8.380 nan 0.000 0.438 142 F N -0.590 119.266 119.950 -0.158 0.000 2.365 142 F HA 0.008 4.537 4.527 0.003 0.000 0.300 142 F C 1.139 176.566 175.800 -0.622 0.000 1.090 142 F CA 0.585 58.328 58.000 -0.428 0.000 1.408 142 F CB -0.353 38.268 39.000 -0.632 0.000 1.060 142 F HN -0.030 nan 8.300 nan 0.000 0.534 143 F N -0.615 119.409 119.950 0.123 0.000 2.641 143 F HA 0.239 4.766 4.527 0.001 0.000 0.302 143 F C 1.011 176.822 175.800 0.018 0.000 1.098 143 F CA -0.593 57.427 58.000 0.033 0.000 1.318 143 F CB -0.512 38.537 39.000 0.082 0.000 1.035 143 F HN -0.394 nan 8.300 nan 0.000 0.551 144 R N 0.295 120.852 120.500 0.095 0.000 2.698 144 R HA 0.064 4.406 4.340 0.002 0.000 0.266 144 R C 1.790 178.117 176.300 0.045 0.000 1.026 144 R CA 0.491 56.624 56.100 0.055 0.000 1.102 144 R CB 0.228 30.526 30.300 -0.002 0.000 0.978 144 R HN 0.374 nan 8.270 nan 0.000 0.436 145 G N 2.023 110.851 108.800 0.047 0.000 2.517 145 G HA2 -0.331 3.631 3.960 0.002 0.000 0.222 145 G HA3 -0.331 3.631 3.960 0.002 0.000 0.222 145 G C 0.836 175.750 174.900 0.024 0.000 1.109 145 G CA 1.347 46.471 45.100 0.040 0.000 0.746 145 G HN 0.823 nan 8.290 nan 0.000 0.576 146 D N -0.476 119.932 120.400 0.013 0.000 2.354 146 D HA 0.024 4.665 4.640 0.002 0.000 0.209 146 D C 2.145 178.443 176.300 -0.003 0.000 1.015 146 D CA 0.082 54.084 54.000 0.005 0.000 0.867 146 D CB -0.297 40.503 40.800 -0.000 0.000 0.933 146 D HN 0.353 nan 8.370 nan 0.000 0.520 147 R N -0.829 119.665 120.500 -0.010 0.000 2.365 147 R HA 0.252 4.593 4.340 0.002 0.000 0.223 147 R C 0.063 176.345 176.300 -0.030 0.000 0.899 147 R CA 0.007 56.096 56.100 -0.019 0.000 1.059 147 R CB 0.676 30.959 30.300 -0.029 0.000 1.086 147 R HN 0.088 nan 8.270 nan 0.000 0.522 148 C N 2.063 121.350 119.300 -0.022 0.000 3.328 148 C HA 0.353 4.814 4.460 0.002 0.000 0.230 148 C C 1.214 176.208 174.990 0.007 0.000 1.232 148 C CA -0.813 58.191 59.018 -0.023 0.000 1.431 148 C CB 0.009 27.717 27.740 -0.053 0.000 1.818 148 C HN 0.336 nan 8.230 nan 0.000 0.484 149 R N 1.560 122.069 120.500 0.016 0.000 2.159 149 R HA -0.086 4.256 4.340 0.002 0.000 0.237 149 R C 2.122 178.443 176.300 0.035 0.000 1.131 149 R CA 1.668 57.783 56.100 0.025 0.000 0.982 149 R CB -0.863 29.451 30.300 0.024 0.000 0.868 149 R HN 0.831 nan 8.270 nan 0.000 0.453 150 S N -0.262 115.469 115.700 0.051 0.000 2.607 150 S HA 0.079 4.551 4.470 0.002 0.000 0.224 150 S C 1.703 176.325 174.600 0.036 0.000 0.969 150 S CA 0.359 58.600 58.200 0.068 0.000 0.927 150 S CB -0.066 63.206 63.200 0.120 0.000 0.772 150 S HN 0.232 nan 8.310 nan 0.000 0.533 151 L N 0.740 121.958 121.223 -0.007 0.000 2.817 151 L HA 0.224 4.565 4.340 0.002 0.000 0.248 151 L C 0.145 177.005 176.870 -0.017 0.000 1.133 151 L CA -0.146 54.657 54.840 -0.063 0.000 0.935 151 L CB 0.152 42.119 42.059 -0.153 0.000 1.266 151 L HN 0.143 nan 8.230 nan 0.000 0.535 152 T N 0.756 115.319 114.554 0.016 0.000 2.905 152 T HA 0.175 4.526 4.350 0.002 0.000 0.299 152 T C 1.234 175.968 174.700 0.057 0.000 1.024 152 T CA 1.221 63.345 62.100 0.039 0.000 1.151 152 T CB 0.646 69.540 68.868 0.043 0.000 0.987 152 T HN 0.587 nan 8.240 nan 0.000 0.535 153 G N 2.821 111.670 108.800 0.082 0.000 2.168 153 G HA2 -0.261 3.700 3.960 0.002 0.000 0.263 153 G HA3 -0.261 3.700 3.960 0.002 0.000 0.263 153 G C 0.022 175.007 174.900 0.143 0.000 0.977 153 G CA 0.292 45.474 45.100 0.137 0.000 0.659 153 G HN 0.678 nan 8.290 nan 0.000 0.533 154 K N 1.249 121.663 120.400 0.024 0.000 2.221 154 K HA 0.486 4.807 4.320 0.002 0.000 0.258 154 K C -2.415 174.051 176.600 -0.224 0.000 0.944 154 K CA -2.144 54.081 56.287 -0.102 0.000 0.823 154 K CB 2.437 34.862 32.500 -0.123 0.000 1.113 154 K HN -0.007 nan 8.250 nan 0.000 0.431 155 P HA -0.007 nan 4.420 nan 0.000 0.264 155 P C -1.267 175.916 177.300 -0.195 0.000 1.193 155 P CA 0.096 62.907 63.100 -0.482 0.000 0.763 155 P CB 0.494 31.750 31.700 -0.740 0.000 0.810 156 K N 3.624 123.970 120.400 -0.090 0.000 2.483 156 K HA 0.445 4.767 4.320 0.002 0.000 0.256 156 K C -0.337 176.209 176.600 -0.089 0.000 0.961 156 K CA -0.547 55.718 56.287 -0.038 0.000 0.873 156 K CB 1.236 33.818 32.500 0.136 0.000 1.107 156 K HN 0.416 nan 8.250 nan 0.000 0.432 157 L N 3.752 124.787 121.223 -0.313 0.000 2.289 157 L HA 0.516 4.857 4.340 0.002 0.000 0.285 157 L C -0.694 175.838 176.870 -0.563 0.000 1.049 157 L CA -0.737 53.931 54.840 -0.287 0.000 0.804 157 L CB 0.429 42.328 42.059 -0.267 0.000 1.195 157 L HN 0.423 nan 8.230 nan 0.000 0.428 158 F N 3.677 123.535 119.950 -0.153 0.000 2.445 158 F HA 0.494 5.022 4.527 0.002 0.000 0.348 158 F C 0.118 175.854 175.800 -0.107 0.000 1.125 158 F CA -0.378 57.534 58.000 -0.148 0.000 0.983 158 F CB 1.482 40.437 39.000 -0.074 0.000 1.198 158 F HN 0.246 nan 8.300 nan 0.000 0.436 159 I N 5.517 126.070 120.570 -0.028 0.000 2.312 159 I HA 0.363 4.534 4.170 0.002 0.000 0.290 159 I C -0.763 175.375 176.117 0.034 0.000 1.008 159 I CA -0.551 60.749 61.300 -0.001 0.000 1.226 159 I CB 1.106 39.082 38.000 -0.041 0.000 1.371 159 I HN 0.366 nan 8.210 nan 0.000 0.468 160 I N 6.200 126.803 120.570 0.054 0.000 2.382 160 I HA 0.212 4.383 4.170 0.002 0.000 0.285 160 I C -0.164 175.978 176.117 0.042 0.000 1.007 160 I CA -0.482 60.852 61.300 0.057 0.000 1.142 160 I CB 1.426 39.463 38.000 0.062 0.000 1.289 160 I HN 0.450 nan 8.210 nan 0.000 0.453 161 Q N 6.201 126.028 119.800 0.045 0.000 2.398 161 Q HA 0.858 5.199 4.340 0.002 0.000 0.251 161 Q C -1.103 174.925 176.000 0.046 0.000 0.999 161 Q CA -0.375 55.453 55.803 0.041 0.000 0.874 161 Q CB 1.282 30.047 28.738 0.044 0.000 1.215 161 Q HN 0.797 nan 8.270 nan 0.000 0.470 162 A N 2.415 125.250 122.820 0.026 0.000 2.571 162 A HA 0.442 4.763 4.320 0.002 0.000 0.296 162 A C -0.908 176.657 177.584 -0.031 0.000 1.005 162 A CA -0.760 51.278 52.037 0.003 0.000 0.682 162 A CB 0.229 19.235 19.000 0.011 0.000 1.292 162 A HN 0.688 nan 8.150 nan 0.000 0.420 163 C N 0.461 119.712 119.300 -0.082 0.000 2.689 163 C HA 0.489 4.950 4.460 0.002 0.000 0.409 163 C C 1.471 176.410 174.990 -0.086 0.000 1.293 163 C CA 0.044 59.014 59.018 -0.080 0.000 2.136 163 C CB -0.115 27.569 27.740 -0.093 0.000 2.719 163 C HN 0.766 nan 8.230 nan 0.000 0.644 164 R N 1.151 121.622 120.500 -0.048 0.000 2.690 164 R HA 0.442 4.783 4.340 0.002 0.000 0.419 164 R C 0.389 176.674 176.300 -0.024 0.000 1.090 164 R CA 0.298 56.378 56.100 -0.033 0.000 1.064 164 R CB 0.540 30.830 30.300 -0.017 0.000 1.391 164 R HN 1.053 nan 8.270 nan 0.000 0.586 165 G N -0.027 108.755 108.800 -0.030 0.000 2.340 165 G HA2 -0.158 3.803 3.960 0.002 0.000 0.282 165 G HA3 -0.158 3.803 3.960 0.002 0.000 0.282 165 G C -0.012 174.884 174.900 -0.007 0.000 1.312 165 G CA -0.149 44.944 45.100 -0.012 0.000 0.942 165 G HN 0.013 nan 8.290 nan 0.000 0.495 166 T N -1.925 112.629 114.554 0.000 0.000 3.200 166 T HA 0.486 4.837 4.350 0.002 0.000 0.284 166 T C 0.263 174.963 174.700 0.000 0.000 1.009 166 T CA 0.366 62.468 62.100 0.002 0.000 0.907 166 T CB 0.291 69.162 68.868 0.005 0.000 1.120 166 T HN 0.520 nan 8.240 nan 0.000 0.534 167 E N 1.204 121.403 120.200 -0.001 0.000 2.366 167 E HA 0.503 4.854 4.350 0.002 0.000 0.266 167 E C -0.765 175.834 176.600 -0.001 0.000 1.051 167 E CA -0.457 55.943 56.400 -0.001 0.000 0.884 167 E CB 1.165 30.865 29.700 -0.001 0.000 1.006 167 E HN 0.392 nan 8.360 nan 0.000 0.417 168 L N 2.097 123.319 121.223 -0.001 0.000 2.322 168 L HA 0.286 4.627 4.340 0.002 0.000 0.281 168 L C -0.168 176.701 176.870 -0.001 0.000 1.014 168 L CA -0.703 54.136 54.840 -0.001 0.000 0.815 168 L CB 1.482 43.539 42.059 -0.002 0.000 1.247 168 L HN 0.412 nan 8.230 nan 0.000 0.421 169 D N 1.511 121.911 120.400 -0.001 0.000 2.317 169 D HA 0.165 4.807 4.640 0.002 0.000 0.234 169 D C 0.256 176.555 176.300 -0.000 0.000 1.112 169 D CA -0.327 53.673 54.000 -0.000 0.000 0.840 169 D CB 1.686 42.486 40.800 0.000 0.000 1.078 169 D HN 0.578 nan 8.370 nan 0.000 0.486 170 C N 2.970 122.269 119.300 -0.000 0.000 2.594 170 C HA 0.369 4.831 4.460 0.002 0.000 0.265 170 C C 1.330 176.320 174.990 -0.000 0.000 1.351 170 C CA 0.460 59.478 59.018 -0.001 0.000 1.744 170 C CB -1.245 26.494 27.740 -0.001 0.000 1.890 170 C HN 0.879 nan 8.230 nan 0.000 0.551 171 G N 0.767 109.567 108.800 0.000 0.000 2.860 171 G HA2 -0.047 3.914 3.960 0.002 0.000 0.553 171 G HA3 -0.047 3.914 3.960 0.002 0.000 0.553 171 G C -1.101 173.799 174.900 0.000 0.000 1.439 171 G CA -0.038 45.062 45.100 0.000 0.000 0.879 171 G HN 0.421 nan 8.290 nan 0.000 0.545 172 I N -0.051 120.519 120.570 0.000 0.000 2.894 172 I HA 0.648 4.820 4.170 0.002 0.000 0.302 172 I C -0.002 176.115 176.117 0.000 0.000 1.188 172 I CA -1.036 60.265 61.300 0.000 0.000 1.014 172 I CB 1.820 39.821 38.000 0.001 0.000 1.242 172 I HN 0.989 nan 8.210 nan 0.000 0.430 173 E N 3.839 124.039 120.200 0.000 0.000 2.280 173 E HA 0.662 5.013 4.350 0.002 0.000 0.261 173 E C -1.028 175.573 176.600 0.000 0.000 1.088 173 E CA -0.348 56.052 56.400 0.000 0.000 0.915 173 E CB 1.180 30.880 29.700 0.000 0.000 1.141 173 E HN 0.641 nan 8.360 nan 0.000 0.433 174 T N 0.000 114.554 114.554 0.000 0.000 3.816 174 T HA 0.000 4.351 4.350 0.002 0.000 0.228 174 T CA 0.000 62.100 62.100 0.000 0.000 1.349 174 T CB 0.000 68.868 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658