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 2vlo_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKRNKPGKAT GKGKPVGDKW LDDAGKDSGA PIPDRIADKL RDKEFKSFDD DATA SEQUENCE FRKAVWEEVS KDPELSKNLN PSNKSSVSKG YSPFTPKNQQ VGGRAVYELH DATA SEQUENCE HDKPISQGGE VYDMDNIRVT TPKRHIDIHR GK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3 S CB 0.000 63.204 63.200 0.006 0.000 0.593 4 K N 2.780 123.166 120.400 -0.024 0.000 2.155 4 K HA 0.019 4.335 4.320 -0.006 0.000 0.203 4 K C 2.255 178.842 176.600 -0.021 0.000 1.052 4 K CA 1.164 57.440 56.287 -0.019 0.000 0.948 4 K CB -0.029 32.438 32.500 -0.055 0.000 0.728 4 K HN 0.717 nan 8.250 nan 0.000 0.448 5 R N -0.227 120.227 120.500 -0.077 0.000 2.237 5 R HA -0.012 4.324 4.340 -0.006 0.000 0.219 5 R C 0.615 176.961 176.300 0.076 0.000 1.080 5 R CA 1.159 57.210 56.100 -0.081 0.000 0.995 5 R CB -0.197 30.012 30.300 -0.152 0.000 0.875 5 R HN 0.060 nan 8.270 nan 0.000 0.462 6 N N 0.686 119.434 118.700 0.081 0.000 2.322 6 N HA 0.078 4.814 4.740 -0.006 0.000 0.194 6 N C -0.595 174.997 175.510 0.137 0.000 1.126 6 N CA 0.360 53.480 53.050 0.116 0.000 0.845 6 N CB 0.519 39.054 38.487 0.080 0.000 0.976 6 N HN 0.309 nan 8.380 nan 0.000 0.475 7 K N 0.923 121.417 120.400 0.158 0.000 2.166 7 K HA 0.424 4.741 4.320 -0.006 0.000 0.245 7 K C -2.458 174.298 176.600 0.260 0.000 0.967 7 K CA -1.873 54.512 56.287 0.164 0.000 0.863 7 K CB 1.125 33.699 32.500 0.122 0.000 1.107 7 K HN -0.108 nan 8.250 nan 0.000 0.436 8 P HA 0.084 nan 4.420 nan 0.000 0.269 8 P C -0.395 176.952 177.300 0.078 0.000 1.215 8 P CA -0.059 63.111 63.100 0.117 0.000 0.780 8 P CB 0.818 32.542 31.700 0.042 0.000 0.898 9 G N 0.253 108.910 108.800 -0.239 0.000 2.548 9 G HA2 0.463 4.419 3.960 -0.006 0.000 0.301 9 G HA3 0.463 4.419 3.960 -0.006 0.000 0.301 9 G C -1.922 172.686 174.900 -0.487 0.000 1.349 9 G CA -0.618 44.294 45.100 -0.313 0.000 0.792 9 G HN 0.521 nan 8.290 nan 0.000 0.481 10 K N 0.085 120.343 120.400 -0.236 0.000 2.292 10 K HA 0.674 4.991 4.320 -0.006 0.000 0.257 10 K C 0.060 176.680 176.600 0.034 0.000 0.940 10 K CA -0.560 55.674 56.287 -0.087 0.000 0.811 10 K CB 1.707 34.190 32.500 -0.029 0.000 1.120 10 K HN 0.784 nan 8.250 nan 0.000 0.428 11 A N 2.634 125.562 122.820 0.181 0.000 2.440 11 A HA 0.321 4.637 4.320 -0.006 0.000 0.251 11 A C -0.035 177.631 177.584 0.136 0.000 1.089 11 A CA 0.066 52.221 52.037 0.198 0.000 0.779 11 A CB 0.067 19.295 19.000 0.380 0.000 1.022 11 A HN 0.812 nan 8.150 nan 0.000 0.492 12 T N -0.715 113.895 114.554 0.093 0.000 2.865 12 T HA 0.895 5.242 4.350 -0.006 0.000 0.294 12 T C 0.005 174.738 174.700 0.055 0.000 1.119 12 T CA -0.180 61.961 62.100 0.068 0.000 1.007 12 T CB 1.526 70.426 68.868 0.053 0.000 1.225 12 T HN 2.562 nan 8.240 nan 0.000 0.515 13 G N 0.715 109.541 108.800 0.044 0.000 2.515 13 G HA2 0.148 4.104 3.960 -0.006 0.000 0.686 13 G HA3 0.148 4.104 3.960 -0.006 0.000 0.686 13 G C -0.406 174.512 174.900 0.030 0.000 1.274 13 G CA -0.195 44.925 45.100 0.034 0.000 0.874 13 G HN 0.792 nan 8.290 nan 0.000 0.631 14 K N 0.296 120.708 120.400 0.020 0.000 2.276 14 K HA 0.528 4.844 4.320 -0.006 0.000 0.198 14 K C 1.786 178.385 176.600 -0.002 0.000 1.052 14 K CA 1.801 58.093 56.287 0.008 0.000 0.984 14 K CB -0.316 32.187 32.500 0.005 0.000 0.836 14 K HN 2.276 nan 8.250 nan 0.000 0.490 15 G N 1.012 109.814 108.800 0.003 0.000 2.645 15 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.239 15 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.239 15 G C -1.010 173.879 174.900 -0.019 0.000 1.331 15 G CA -0.421 44.672 45.100 -0.011 0.000 0.890 15 G HN 0.020 nan 8.290 nan 0.000 0.572 16 K N 0.477 120.852 120.400 -0.042 0.000 2.527 16 K HA 0.481 4.797 4.320 -0.006 0.000 0.260 16 K C -2.851 173.705 176.600 -0.072 0.000 0.937 16 K CA -1.669 54.598 56.287 -0.034 0.000 0.826 16 K CB 2.706 35.206 32.500 0.001 0.000 1.359 16 K HN 0.372 nan 8.250 nan 0.000 0.434 17 P HA 0.044 nan 4.420 nan 0.000 0.267 17 P C -0.255 177.009 177.300 -0.060 0.000 1.209 17 P CA -0.245 62.814 63.100 -0.067 0.000 0.763 17 P CB 0.510 32.188 31.700 -0.037 0.000 0.816 18 V N 0.829 120.678 119.914 -0.107 0.000 3.040 18 V HA 0.974 5.090 4.120 -0.006 0.000 0.312 18 V C 0.086 176.158 176.094 -0.038 0.000 1.115 18 V CA -0.545 61.719 62.300 -0.059 0.000 0.998 18 V CB 1.859 33.581 31.823 -0.169 0.000 1.042 18 V HN 0.627 nan 8.190 nan 0.000 0.433 19 G N 0.104 108.932 108.800 0.046 0.000 3.175 19 G HA2 0.372 4.328 3.960 -0.006 0.000 0.153 19 G HA3 0.372 4.328 3.960 -0.006 0.000 0.153 19 G C 0.110 175.072 174.900 0.102 0.000 1.216 19 G CA 0.373 45.502 45.100 0.049 0.000 0.943 19 G HN 0.694 nan 8.290 nan 0.000 0.611 20 D N 0.430 120.882 120.400 0.086 0.000 2.137 20 D HA -0.087 4.549 4.640 -0.006 0.000 0.189 20 D C 2.226 178.601 176.300 0.126 0.000 0.998 20 D CA 2.176 56.230 54.000 0.090 0.000 0.839 20 D CB -0.062 40.776 40.800 0.064 0.000 0.962 20 D HN 0.451 nan 8.370 nan 0.000 0.446 21 K N 0.047 120.521 120.400 0.123 0.000 2.675 21 K HA 0.077 4.393 4.320 -0.006 0.000 0.213 21 K C 0.983 177.668 176.600 0.142 0.000 1.074 21 K CA -0.065 56.289 56.287 0.110 0.000 1.172 21 K CB -1.573 30.971 32.500 0.073 0.000 0.927 21 K HN 0.348 nan 8.250 nan 0.000 0.471 22 W N 0.598 121.899 121.300 0.002 0.000 2.290 22 W HA -0.303 4.353 4.660 -0.006 0.000 0.311 22 W C 1.035 177.546 176.519 -0.013 0.000 1.238 22 W CA 2.044 59.387 57.345 -0.004 0.000 1.255 22 W CB -0.227 29.224 29.460 -0.015 0.000 1.145 22 W HN 0.279 nan 8.180 nan 0.000 0.506 23 L N 0.689 121.675 121.223 -0.396 0.000 2.275 23 L HA -0.173 4.163 4.340 -0.006 0.000 0.215 23 L C 2.072 178.791 176.870 -0.251 0.000 1.119 23 L CA 1.351 55.784 54.840 -0.680 0.000 0.790 23 L CB -0.858 40.737 42.059 -0.773 0.000 0.919 23 L HN -0.079 nan 8.230 nan 0.000 0.443 24 D N 0.109 120.459 120.400 -0.083 0.000 2.178 24 D HA -0.179 4.457 4.640 -0.006 0.000 0.201 24 D C 1.566 177.868 176.300 0.004 0.000 0.980 24 D CA 1.068 55.070 54.000 0.003 0.000 0.842 24 D CB -0.190 40.629 40.800 0.030 0.000 0.948 24 D HN 0.275 nan 8.370 nan 0.000 0.472 25 D N 0.308 120.698 120.400 -0.017 0.000 2.350 25 D HA -0.038 4.598 4.640 -0.006 0.000 0.216 25 D C 1.806 178.107 176.300 0.002 0.000 0.968 25 D CA 0.425 54.431 54.000 0.010 0.000 0.894 25 D CB -0.066 40.762 40.800 0.047 0.000 0.909 25 D HN 0.147 nan 8.370 nan 0.000 0.520 26 A N 0.443 123.238 122.820 -0.041 0.000 2.066 26 A HA 0.062 4.378 4.320 -0.006 0.000 0.218 26 A C 2.206 179.844 177.584 0.091 0.000 1.157 26 A CA 1.377 53.426 52.037 0.019 0.000 0.670 26 A CB -0.404 18.613 19.000 0.029 0.000 0.804 26 A HN 0.269 nan 8.150 nan 0.000 0.453 27 G N -0.680 108.167 108.800 0.078 0.000 2.985 27 G HA2 0.254 4.211 3.960 -0.006 0.000 0.209 27 G HA3 0.254 4.211 3.960 -0.006 0.000 0.209 27 G C 0.501 175.429 174.900 0.047 0.000 1.165 27 G CA -0.078 45.059 45.100 0.063 0.000 0.776 27 G HN 0.524 nan 8.290 nan 0.000 0.541 28 K N 0.116 120.545 120.400 0.047 0.000 2.400 28 K HA 0.468 4.784 4.320 -0.006 0.000 0.246 28 K C -0.351 176.276 176.600 0.045 0.000 0.995 28 K CA -0.932 55.380 56.287 0.040 0.000 0.840 28 K CB 1.821 34.343 32.500 0.038 0.000 1.293 28 K HN -0.124 nan 8.250 nan 0.000 0.445 29 D N 0.247 120.670 120.400 0.038 0.000 3.608 29 D HA -0.215 4.421 4.640 -0.006 0.000 0.152 29 D C 0.305 176.632 176.300 0.045 0.000 0.971 29 D CA 1.571 55.594 54.000 0.039 0.000 1.072 29 D CB -0.942 39.883 40.800 0.043 0.000 0.507 29 D HN 0.515 nan 8.370 nan 0.000 0.520 30 S N 1.510 117.243 115.700 0.055 0.000 2.614 30 S HA 0.498 4.964 4.470 -0.006 0.000 0.230 30 S C 0.802 175.456 174.600 0.089 0.000 0.952 30 S CA 0.791 59.030 58.200 0.065 0.000 0.949 30 S CB 0.430 63.666 63.200 0.060 0.000 0.786 30 S HN 0.902 nan 8.310 nan 0.000 0.478 31 G N 1.383 110.236 108.800 0.087 0.000 2.698 31 G HA2 0.135 4.091 3.960 -0.006 0.000 0.225 31 G HA3 0.135 4.091 3.960 -0.006 0.000 0.225 31 G C -0.317 174.640 174.900 0.095 0.000 1.345 31 G CA -0.694 44.464 45.100 0.096 0.000 0.871 31 G HN 0.723 nan 8.290 nan 0.000 0.540 32 A N 1.240 124.112 122.820 0.087 0.000 2.293 32 A HA 0.902 5.218 4.320 -0.006 0.000 0.302 32 A C -1.320 176.425 177.584 0.269 0.000 1.119 32 A CA -0.508 51.633 52.037 0.173 0.000 0.823 32 A CB 0.904 19.925 19.000 0.036 0.000 1.097 32 A HN 0.837 nan 8.150 nan 0.000 0.491 33 P HA 0.244 nan 4.420 nan 0.000 0.277 33 P C -0.514 176.941 177.300 0.257 0.000 1.271 33 P CA -0.389 62.836 63.100 0.209 0.000 0.795 33 P CB 0.549 32.325 31.700 0.127 0.000 1.101 34 I N 1.451 122.094 120.570 0.122 0.000 2.533 34 I HA 0.126 4.292 4.170 -0.006 0.000 0.284 34 I C -1.972 174.069 176.117 -0.127 0.000 1.109 34 I CA -2.206 59.109 61.300 0.025 0.000 1.412 34 I CB -0.473 37.549 38.000 0.035 0.000 1.396 34 I HN 0.140 nan 8.210 nan 0.000 0.543 35 P HA -0.004 nan 4.420 nan 0.000 0.266 35 P C 0.397 177.547 177.300 -0.249 0.000 1.195 35 P CA -0.017 62.812 63.100 -0.452 0.000 0.768 35 P CB 0.504 31.757 31.700 -0.744 0.000 0.838 36 D N 3.624 123.916 120.400 -0.180 0.000 2.149 36 D HA -0.212 4.424 4.640 -0.006 0.000 0.198 36 D C 1.318 177.553 176.300 -0.108 0.000 0.990 36 D CA 1.677 55.611 54.000 -0.110 0.000 0.839 36 D CB -0.570 40.183 40.800 -0.079 0.000 0.948 36 D HN 0.355 nan 8.370 nan 0.000 0.460 37 R N -0.395 120.020 120.500 -0.142 0.000 2.148 37 R HA 0.026 4.363 4.340 -0.006 0.000 0.223 37 R C 1.977 178.207 176.300 -0.117 0.000 1.088 37 R CA 0.502 56.532 56.100 -0.117 0.000 0.985 37 R CB -0.044 30.182 30.300 -0.124 0.000 0.880 37 R HN 0.246 nan 8.270 nan 0.000 0.451 38 I N 0.515 120.986 120.570 -0.164 0.000 2.333 38 I HA -0.081 4.086 4.170 -0.006 0.000 0.246 38 I C 2.498 178.564 176.117 -0.085 0.000 1.106 38 I CA 0.933 62.139 61.300 -0.157 0.000 1.411 38 I CB -1.439 36.412 38.000 -0.248 0.000 1.082 38 I HN 0.057 nan 8.210 nan 0.000 0.420 39 A N 0.812 123.596 122.820 -0.061 0.000 1.908 39 A HA -0.232 4.084 4.320 -0.006 0.000 0.218 39 A C 1.965 179.559 177.584 0.017 0.000 1.181 39 A CA 2.040 54.084 52.037 0.011 0.000 0.627 39 A CB -0.697 18.308 19.000 0.009 0.000 0.818 39 A HN 0.361 nan 8.150 nan 0.000 0.445 40 D N -0.200 120.191 120.400 -0.015 0.000 2.149 40 D HA -0.123 4.513 4.640 -0.006 0.000 0.198 40 D C 1.829 178.131 176.300 0.005 0.000 0.990 40 D CA 1.133 55.129 54.000 -0.007 0.000 0.839 40 D CB -0.121 40.664 40.800 -0.025 0.000 0.948 40 D HN 0.304 nan 8.370 nan 0.000 0.460 41 K N 0.033 120.431 120.400 -0.004 0.000 2.167 41 K HA 0.091 4.407 4.320 -0.006 0.000 0.203 41 K C 2.095 178.726 176.600 0.052 0.000 1.052 41 K CA 0.244 56.535 56.287 0.005 0.000 0.956 41 K CB 0.132 32.619 32.500 -0.021 0.000 0.735 41 K HN 0.265 nan 8.250 nan 0.000 0.451 42 L N 0.276 121.555 121.223 0.093 0.000 2.513 42 L HA 0.137 4.473 4.340 -0.006 0.000 0.222 42 L C 1.238 178.259 176.870 0.252 0.000 1.096 42 L CA -0.225 54.757 54.840 0.236 0.000 0.857 42 L CB 0.038 42.258 42.059 0.268 0.000 1.026 42 L HN 0.044 nan 8.230 nan 0.000 0.469 43 R N 1.617 122.207 120.500 0.149 0.000 2.538 43 R HA -0.108 4.228 4.340 -0.006 0.000 0.282 43 R C -0.146 176.208 176.300 0.091 0.000 1.009 43 R CA 0.694 56.867 56.100 0.121 0.000 1.063 43 R CB 0.248 30.591 30.300 0.072 0.000 0.945 43 R HN 0.202 nan 8.270 nan 0.000 0.414 44 D N 0.807 121.258 120.400 0.084 0.000 2.946 44 D HA -0.142 4.495 4.640 -0.006 0.000 0.202 44 D C -0.750 175.550 176.300 0.000 0.000 1.068 44 D CA 1.317 55.339 54.000 0.036 0.000 1.011 44 D CB -0.333 40.476 40.800 0.015 0.000 1.105 44 D HN 0.510 nan 8.370 nan 0.000 0.425 45 K N 1.120 121.533 120.400 0.022 0.000 2.144 45 K HA 0.363 4.679 4.320 -0.006 0.000 0.270 45 K C 0.450 176.872 176.600 -0.295 0.000 1.005 45 K CA -0.223 55.968 56.287 -0.159 0.000 0.932 45 K CB 1.301 33.657 32.500 -0.240 0.000 1.021 45 K HN 0.227 nan 8.250 nan 0.000 0.462 46 E N 2.002 121.939 120.200 -0.439 0.000 2.249 46 E HA 0.314 4.660 4.350 -0.006 0.000 0.280 46 E C -1.107 175.046 176.600 -0.745 0.000 1.016 46 E CA -0.424 55.726 56.400 -0.416 0.000 0.830 46 E CB 0.567 30.121 29.700 -0.242 0.000 1.081 46 E HN 0.243 nan 8.360 nan 0.000 0.395 47 F N 2.107 121.942 119.950 -0.192 0.000 2.561 47 F HA 0.267 4.791 4.527 -0.006 0.000 0.321 47 F C 1.247 177.015 175.800 -0.053 0.000 1.065 47 F CA -0.775 57.175 58.000 -0.083 0.000 0.934 47 F CB 1.660 40.673 39.000 0.022 0.000 1.215 47 F HN 0.481 nan 8.300 nan 0.000 0.471 48 K N -0.443 120.088 120.400 0.219 0.000 2.365 48 K HA 0.227 4.543 4.320 -0.006 0.000 0.197 48 K C 0.001 176.757 176.600 0.261 0.000 1.042 48 K CA 0.759 57.150 56.287 0.174 0.000 0.987 48 K CB 0.130 32.707 32.500 0.129 0.000 0.779 48 K HN 0.594 nan 8.250 nan 0.000 0.484 49 S N -1.328 114.609 115.700 0.394 0.000 2.636 49 S HA 0.195 4.662 4.470 -0.006 0.000 0.266 49 S C -0.057 174.870 174.600 0.546 0.000 1.147 49 S CA -0.980 57.471 58.200 0.418 0.000 0.815 49 S CB 0.083 63.437 63.200 0.257 0.000 1.119 49 S HN 0.046 nan 8.310 nan 0.000 0.470 50 F N 1.570 121.642 119.950 0.204 0.000 2.234 50 F HA 0.075 4.599 4.527 -0.005 0.000 0.299 50 F C 1.846 177.768 175.800 0.204 0.000 1.087 50 F CA 1.959 60.030 58.000 0.119 0.000 1.340 50 F CB -0.357 38.611 39.000 -0.053 0.000 1.031 50 F HN 0.846 nan 8.300 nan 0.000 0.500 51 D N -0.205 120.283 120.400 0.147 0.000 2.178 51 D HA -0.205 4.431 4.640 -0.006 0.000 0.202 51 D C 1.832 178.150 176.300 0.031 0.000 0.974 51 D CA 1.398 55.423 54.000 0.042 0.000 0.841 51 D CB -0.277 40.584 40.800 0.101 0.000 0.953 51 D HN 0.328 nan 8.370 nan 0.000 0.478 52 D N -1.326 119.155 120.400 0.134 0.000 2.144 52 D HA -0.177 4.459 4.640 -0.006 0.000 0.200 52 D C 1.739 178.107 176.300 0.113 0.000 0.978 52 D CA 0.697 54.804 54.000 0.177 0.000 0.833 52 D CB -0.324 40.653 40.800 0.295 0.000 0.961 52 D HN 0.292 nan 8.370 nan 0.000 0.470 53 F N 1.186 121.034 119.950 -0.170 0.000 2.113 53 F HA -0.045 4.478 4.527 -0.006 0.000 0.297 53 F C 2.356 177.814 175.800 -0.571 0.000 1.103 53 F CA 1.519 59.103 58.000 -0.693 0.000 1.248 53 F CB -0.339 38.255 39.000 -0.676 0.000 0.999 53 F HN -0.185 nan 8.300 nan 0.000 0.475 54 R N 0.854 120.997 120.500 -0.594 0.000 2.096 54 R HA -0.229 4.108 4.340 -0.006 0.000 0.240 54 R C 2.225 178.311 176.300 -0.356 0.000 1.139 54 R CA 2.219 57.977 56.100 -0.571 0.000 0.952 54 R CB -0.376 29.715 30.300 -0.348 0.000 0.854 54 R HN 0.289 nan 8.270 nan 0.000 0.436 55 K N -0.075 120.242 120.400 -0.139 0.000 2.063 55 K HA -0.137 4.179 4.320 -0.006 0.000 0.208 55 K C 2.135 178.685 176.600 -0.083 0.000 1.048 55 K CA 1.659 57.950 56.287 0.006 0.000 0.928 55 K CB -0.215 32.322 32.500 0.062 0.000 0.713 55 K HN 0.300 nan 8.250 nan 0.000 0.442 56 A N 0.902 123.604 122.820 -0.198 0.000 1.902 56 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 56 A C 2.365 179.740 177.584 -0.348 0.000 1.181 56 A CA 1.432 53.359 52.037 -0.184 0.000 0.623 56 A CB -0.700 18.262 19.000 -0.063 0.000 0.818 56 A HN 0.074 nan 8.150 nan 0.000 0.443 57 V N -1.754 117.747 119.914 -0.688 0.000 2.252 57 V HA -0.343 3.773 4.120 -0.006 0.000 0.249 57 V C 2.308 178.102 176.094 -0.500 0.000 1.056 57 V CA 2.157 64.000 62.300 -0.760 0.000 1.022 57 V CB -1.165 29.984 31.823 -1.124 0.000 0.641 57 V HN 0.826 nan 8.190 nan 0.000 0.445 58 W N 0.015 121.223 121.300 -0.154 0.000 2.402 58 W HA -0.096 4.560 4.660 -0.007 0.000 0.286 58 W C 2.488 178.970 176.519 -0.062 0.000 1.221 58 W CA 0.888 58.193 57.345 -0.067 0.000 1.257 58 W CB -0.169 29.266 29.460 -0.042 0.000 1.120 58 W HN 0.267 nan 8.180 nan 0.000 0.551 59 E N 0.249 120.510 120.200 0.101 0.000 2.072 59 E HA -0.180 4.166 4.350 -0.006 0.000 0.190 59 E C 2.040 178.647 176.600 0.011 0.000 0.982 59 E CA 1.055 57.480 56.400 0.042 0.000 0.803 59 E CB -0.115 29.588 29.700 0.005 0.000 0.755 59 E HN 0.149 nan 8.360 nan 0.000 0.453 60 E N 0.441 120.614 120.200 -0.044 0.000 2.106 60 E HA -0.125 4.221 4.350 -0.006 0.000 0.192 60 E C 2.296 178.870 176.600 -0.044 0.000 0.984 60 E CA 0.530 56.892 56.400 -0.063 0.000 0.806 60 E CB -0.272 29.359 29.700 -0.115 0.000 0.750 60 E HN 0.111 nan 8.360 nan 0.000 0.458 61 V N 2.009 121.914 119.914 -0.015 0.000 2.287 61 V HA -0.297 3.820 4.120 -0.006 0.000 0.248 61 V C 2.657 178.808 176.094 0.095 0.000 1.053 61 V CA 2.178 64.522 62.300 0.073 0.000 1.027 61 V CB -0.907 31.085 31.823 0.283 0.000 0.646 61 V HN 0.368 nan 8.190 nan 0.000 0.447 62 S N 0.036 115.797 115.700 0.102 0.000 2.419 62 S HA -0.239 4.227 4.470 -0.006 0.000 0.233 62 S C 1.799 176.418 174.600 0.032 0.000 1.016 62 S CA 1.572 59.813 58.200 0.069 0.000 0.974 62 S CB -0.455 62.776 63.200 0.052 0.000 0.786 62 S HN 0.674 nan 8.310 nan 0.000 0.492 63 K N 1.019 121.428 120.400 0.014 0.000 2.444 63 K HA 0.169 4.485 4.320 -0.006 0.000 0.193 63 K C 0.123 176.717 176.600 -0.009 0.000 1.024 63 K CA 0.277 56.563 56.287 -0.002 0.000 1.077 63 K CB 0.087 32.580 32.500 -0.012 0.000 0.833 63 K HN 0.413 nan 8.250 nan 0.000 0.517 64 D N 0.861 121.256 120.400 -0.009 0.000 2.427 64 D HA 0.109 4.745 4.640 -0.006 0.000 0.226 64 D C -2.168 174.128 176.300 -0.006 0.000 1.076 64 D CA -2.293 51.693 54.000 -0.024 0.000 0.849 64 D CB 1.747 42.512 40.800 -0.058 0.000 1.052 64 D HN -0.161 nan 8.370 nan 0.000 0.515 65 P HA -0.091 nan 4.420 nan 0.000 0.218 65 P C 1.072 178.379 177.300 0.012 0.000 1.149 65 P CA 0.732 63.836 63.100 0.006 0.000 0.817 65 P CB 0.623 32.324 31.700 0.002 0.000 0.785 66 E N -0.375 119.825 120.200 -0.000 0.000 2.046 66 E HA -0.047 4.299 4.350 -0.006 0.000 0.190 66 E C 2.105 178.721 176.600 0.026 0.000 0.982 66 E CA 0.940 57.344 56.400 0.006 0.000 0.800 66 E CB -0.839 28.853 29.700 -0.014 0.000 0.756 66 E HN 0.301 nan 8.360 nan 0.000 0.449 67 L N 1.157 122.384 121.223 0.006 0.000 2.201 67 L HA -0.099 4.237 4.340 -0.006 0.000 0.212 67 L C 2.322 179.282 176.870 0.151 0.000 1.105 67 L CA 1.338 56.208 54.840 0.050 0.000 0.775 67 L CB -0.286 41.724 42.059 -0.082 0.000 0.913 67 L HN 0.096 nan 8.230 nan 0.000 0.440 68 S N -0.750 115.011 115.700 0.102 0.000 2.517 68 S HA -0.043 4.423 4.470 -0.006 0.000 0.214 68 S C 1.785 176.435 174.600 0.083 0.000 0.991 68 S CA -0.096 58.171 58.200 0.111 0.000 0.906 68 S CB -0.072 63.179 63.200 0.085 0.000 0.789 68 S HN 0.461 nan 8.310 nan 0.000 0.513 69 K N 2.126 122.567 120.400 0.068 0.000 2.209 69 K HA -0.050 4.266 4.320 -0.006 0.000 0.204 69 K C 1.630 178.264 176.600 0.056 0.000 1.048 69 K CA 1.484 57.803 56.287 0.053 0.000 0.940 69 K CB -0.546 31.978 32.500 0.041 0.000 0.729 69 K HN 0.427 nan 8.250 nan 0.000 0.451 70 N N 0.209 118.952 118.700 0.072 0.000 2.461 70 N HA -0.005 4.731 4.740 -0.006 0.000 0.188 70 N C -0.670 174.877 175.510 0.062 0.000 1.134 70 N CA -0.231 52.858 53.050 0.065 0.000 0.878 70 N CB 0.193 38.724 38.487 0.073 0.000 0.972 70 N HN 0.074 nan 8.380 nan 0.000 0.456 71 L N 2.029 123.292 121.223 0.066 0.000 2.326 71 L HA 0.145 4.481 4.340 -0.006 0.000 0.278 71 L C 0.545 177.445 176.870 0.051 0.000 1.092 71 L CA -0.318 54.559 54.840 0.062 0.000 0.810 71 L CB 0.867 42.967 42.059 0.068 0.000 1.153 71 L HN 0.229 nan 8.230 nan 0.000 0.439 72 N N 4.668 123.396 118.700 0.047 0.000 2.381 72 N HA 0.183 4.920 4.740 -0.006 0.000 0.254 72 N C -2.207 173.321 175.510 0.030 0.000 1.264 72 N CA -1.289 51.781 53.050 0.033 0.000 0.942 72 N CB 0.190 38.692 38.487 0.024 0.000 1.190 72 N HN 0.261 nan 8.380 nan 0.000 0.495 73 P HA -0.073 nan 4.420 nan 0.000 0.216 73 P C 1.165 178.477 177.300 0.019 0.000 1.150 73 P CA 1.638 64.748 63.100 0.017 0.000 0.843 73 P CB 0.102 31.808 31.700 0.010 0.000 0.787 74 S N -0.977 114.733 115.700 0.016 0.000 2.368 74 S HA -0.120 4.346 4.470 -0.006 0.000 0.224 74 S C 1.850 176.480 174.600 0.051 0.000 1.029 74 S CA 1.091 59.302 58.200 0.018 0.000 0.988 74 S CB -1.000 62.193 63.200 -0.012 0.000 0.838 74 S HN 0.186 nan 8.310 nan 0.000 0.462 75 N N 1.276 120.014 118.700 0.063 0.000 2.166 75 N HA -0.007 4.729 4.740 -0.006 0.000 0.186 75 N C 1.551 177.096 175.510 0.059 0.000 1.019 75 N CA 0.911 54.015 53.050 0.091 0.000 0.856 75 N CB -0.138 38.406 38.487 0.095 0.000 0.993 75 N HN 0.415 nan 8.380 nan 0.000 0.426 76 K N 0.142 120.570 120.400 0.046 0.000 2.057 76 K HA 0.025 4.341 4.320 -0.006 0.000 0.207 76 K C 2.096 178.707 176.600 0.019 0.000 1.049 76 K CA 0.964 57.273 56.287 0.036 0.000 0.931 76 K CB -0.039 32.480 32.500 0.032 0.000 0.714 76 K HN 0.041 nan 8.250 nan 0.000 0.440 77 S N 0.616 116.327 115.700 0.018 0.000 2.370 77 S HA -0.174 4.292 4.470 -0.006 0.000 0.226 77 S C 2.066 176.652 174.600 -0.023 0.000 1.033 77 S CA 1.423 59.623 58.200 -0.001 0.000 1.011 77 S CB -0.271 62.937 63.200 0.013 0.000 0.852 77 S HN 0.304 nan 8.310 nan 0.000 0.457 78 S N 1.136 116.856 115.700 0.034 0.000 2.351 78 S HA -0.141 4.325 4.470 -0.006 0.000 0.220 78 S C 2.177 176.741 174.600 -0.062 0.000 1.035 78 S CA 1.790 60.023 58.200 0.055 0.000 1.031 78 S CB -0.624 62.690 63.200 0.188 0.000 0.928 78 S HN 0.475 nan 8.310 nan 0.000 0.433 79 V N 1.549 121.449 119.914 -0.023 0.000 2.469 79 V HA -0.081 4.035 4.120 -0.006 0.000 0.251 79 V C 2.383 178.476 176.094 -0.001 0.000 1.064 79 V CA 2.203 64.513 62.300 0.017 0.000 1.066 79 V CB -1.721 30.164 31.823 0.103 0.000 0.667 79 V HN 0.685 nan 8.190 nan 0.000 0.461 80 S N 0.385 116.059 115.700 -0.044 0.000 2.419 80 S HA -0.153 4.313 4.470 -0.006 0.000 0.233 80 S C 1.807 176.329 174.600 -0.131 0.000 1.016 80 S CA 1.345 59.509 58.200 -0.059 0.000 0.974 80 S CB -0.632 62.539 63.200 -0.050 0.000 0.786 80 S HN 0.730 nan 8.310 nan 0.000 0.492 81 K N 0.682 120.912 120.400 -0.283 0.000 2.444 81 K HA 0.216 4.532 4.320 -0.006 0.000 0.193 81 K C 1.217 177.582 176.600 -0.391 0.000 1.024 81 K CA 0.480 56.479 56.287 -0.481 0.000 1.077 81 K CB -0.108 31.755 32.500 -1.062 0.000 0.833 81 K HN 0.598 nan 8.250 nan 0.000 0.517 82 G N 1.479 110.188 108.800 -0.151 0.000 2.136 82 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.242 82 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.242 82 G C -0.292 174.746 174.900 0.229 0.000 0.989 82 G CA -0.051 45.091 45.100 0.070 0.000 0.682 82 G HN 0.149 nan 8.290 nan 0.000 0.522 83 Y N 1.271 121.578 120.300 0.011 0.000 2.335 83 Y HA 0.644 5.191 4.550 -0.006 0.000 0.323 83 Y C 1.179 176.860 175.900 -0.365 0.000 1.224 83 Y CA -1.517 56.520 58.100 -0.105 0.000 1.241 83 Y CB 1.090 39.487 38.460 -0.105 0.000 1.235 83 Y HN 0.139 nan 8.280 nan 0.000 0.492 84 S N 4.536 119.980 115.700 -0.427 0.000 2.564 84 S HA 0.255 4.721 4.470 -0.006 0.000 0.278 84 S C -2.491 171.648 174.600 -0.768 0.000 1.333 84 S CA -1.097 56.444 58.200 -1.098 0.000 1.048 84 S CB 0.268 63.062 63.200 -0.676 0.000 0.900 84 S HN 0.323 nan 8.310 nan 0.000 0.505 85 P HA 0.240 nan 4.420 nan 0.000 0.275 85 P C -0.641 176.531 177.300 -0.213 0.000 1.228 85 P CA -0.493 62.422 63.100 -0.307 0.000 0.786 85 P CB 0.189 31.766 31.700 -0.205 0.000 0.927 86 F N 0.816 120.710 119.950 -0.093 0.000 2.529 86 F HA 0.123 4.647 4.527 -0.006 0.000 0.365 86 F C 1.900 177.598 175.800 -0.170 0.000 1.102 86 F CA 0.508 58.426 58.000 -0.136 0.000 1.271 86 F CB -0.083 38.861 39.000 -0.093 0.000 1.120 86 F HN 0.253 nan 8.300 nan 0.000 0.579 87 T N 1.294 115.689 114.554 -0.265 0.000 2.847 87 T HA 0.451 4.797 4.350 -0.006 0.000 0.279 87 T C -2.556 172.089 174.700 -0.091 0.000 0.984 87 T CA -2.143 59.716 62.100 -0.401 0.000 0.988 87 T CB 0.945 69.410 68.868 -0.672 0.000 1.040 87 T HN 0.193 nan 8.240 nan 0.000 0.528 88 P HA 0.142 nan 4.420 nan 0.000 0.267 88 P C 0.717 177.997 177.300 -0.033 0.000 1.200 88 P CA -0.347 62.743 63.100 -0.018 0.000 0.772 88 P CB 0.486 32.185 31.700 -0.002 0.000 0.855 89 K N 3.263 123.652 120.400 -0.019 0.000 2.113 89 K HA -0.255 4.061 4.320 -0.006 0.000 0.208 89 K C 1.272 177.859 176.600 -0.022 0.000 1.047 89 K CA 2.066 58.342 56.287 -0.018 0.000 0.928 89 K CB -0.276 32.214 32.500 -0.018 0.000 0.716 89 K HN 0.499 nan 8.250 nan 0.000 0.446 90 N N -0.119 118.569 118.700 -0.020 0.000 2.521 90 N HA -0.109 4.627 4.740 -0.006 0.000 0.188 90 N C 0.747 176.244 175.510 -0.022 0.000 1.146 90 N CA 0.733 53.773 53.050 -0.017 0.000 0.893 90 N CB 0.271 38.752 38.487 -0.009 0.000 0.975 90 N HN 0.244 nan 8.380 nan 0.000 0.451 91 Q N -0.167 119.609 119.800 -0.040 0.000 2.247 91 Q HA 0.190 4.527 4.340 -0.006 0.000 0.211 91 Q C -0.115 175.841 176.000 -0.073 0.000 0.861 91 Q CA 0.092 55.861 55.803 -0.056 0.000 0.949 91 Q CB 0.625 29.312 28.738 -0.085 0.000 1.115 91 Q HN 0.635 nan 8.270 nan 0.000 0.507 92 Q N 0.229 119.991 119.800 -0.063 0.000 2.317 92 Q HA 0.393 4.730 4.340 -0.006 0.000 0.229 92 Q C -0.558 175.424 176.000 -0.030 0.000 0.984 92 Q CA -0.158 55.612 55.803 -0.055 0.000 0.911 92 Q CB 1.570 30.288 28.738 -0.034 0.000 1.217 92 Q HN -0.158 nan 8.270 nan 0.000 0.501 93 V N 1.664 121.564 119.914 -0.023 0.000 2.462 93 V HA 0.417 4.534 4.120 -0.006 0.000 0.288 93 V C 0.599 176.687 176.094 -0.009 0.000 1.020 93 V CA 0.257 62.551 62.300 -0.011 0.000 0.857 93 V CB 0.522 32.344 31.823 -0.001 0.000 1.013 93 V HN 1.091 nan 8.190 nan 0.000 0.431 94 G N 4.883 113.679 108.800 -0.007 0.000 2.622 94 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.307 94 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.307 94 G C 1.087 175.984 174.900 -0.005 0.000 1.226 94 G CA 0.613 45.709 45.100 -0.005 0.000 0.997 94 G HN 1.538 nan 8.290 nan 0.000 0.551 95 G N 0.233 109.029 108.800 -0.007 0.000 2.848 95 G HA2 0.313 4.270 3.960 -0.006 0.000 0.208 95 G HA3 0.313 4.270 3.960 -0.006 0.000 0.208 95 G C 0.842 175.729 174.900 -0.021 0.000 1.152 95 G CA 0.786 45.882 45.100 -0.008 0.000 0.789 95 G HN 0.655 nan 8.290 nan 0.000 0.531 96 R N 0.404 120.888 120.500 -0.027 0.000 2.204 96 R HA 0.509 4.845 4.340 -0.006 0.000 0.341 96 R C 0.564 176.822 176.300 -0.070 0.000 1.035 96 R CA 0.033 56.103 56.100 -0.051 0.000 0.887 96 R CB 1.438 31.721 30.300 -0.029 0.000 1.114 96 R HN 0.091 nan 8.270 nan 0.000 0.473 97 A N 2.853 125.607 122.820 -0.109 0.000 2.419 97 A HA 0.167 4.483 4.320 -0.006 0.000 0.233 97 A C 0.446 177.879 177.584 -0.251 0.000 1.217 97 A CA -0.101 51.888 52.037 -0.080 0.000 0.944 97 A CB 0.727 19.792 19.000 0.108 0.000 1.025 97 A HN 0.419 nan 8.150 nan 0.000 0.524 98 V N -4.317 115.376 119.914 -0.368 0.000 3.046 98 V HA 0.693 4.809 4.120 -0.006 0.000 0.316 98 V C -0.380 175.494 176.094 -0.368 0.000 1.104 98 V CA -1.572 60.435 62.300 -0.488 0.000 1.006 98 V CB 0.633 32.111 31.823 -0.575 0.000 1.058 98 V HN 0.235 nan 8.190 nan 0.000 0.440 99 Y N 0.986 121.130 120.300 -0.259 0.000 2.597 99 Y HA 0.289 4.835 4.550 -0.007 0.000 0.336 99 Y C 0.984 176.882 175.900 -0.003 0.000 1.216 99 Y CA 0.662 58.697 58.100 -0.108 0.000 1.463 99 Y CB 0.319 38.715 38.460 -0.107 0.000 1.303 99 Y HN 0.684 nan 8.280 nan 0.000 0.576 100 E N 3.158 123.478 120.200 0.200 0.000 2.221 100 E HA 0.494 4.840 4.350 -0.006 0.000 0.268 100 E C -1.200 175.442 176.600 0.070 0.000 0.933 100 E CA -0.910 55.531 56.400 0.068 0.000 0.809 100 E CB 1.804 31.503 29.700 -0.001 0.000 1.190 100 E HN 0.432 nan 8.360 nan 0.000 0.406 101 L N 3.286 124.467 121.223 -0.071 0.000 2.296 101 L HA 0.451 4.787 4.340 -0.006 0.000 0.286 101 L C -0.121 176.601 176.870 -0.247 0.000 1.023 101 L CA -0.534 54.304 54.840 -0.004 0.000 0.812 101 L CB 0.523 42.657 42.059 0.124 0.000 1.223 101 L HN 0.443 nan 8.230 nan 0.000 0.421 102 H N 0.795 119.893 119.070 0.046 0.000 2.907 102 H HA 0.454 5.007 4.556 -0.005 0.000 0.361 102 H C -1.117 174.104 175.328 -0.178 0.000 1.194 102 H CA -0.801 55.231 56.048 -0.028 0.000 1.152 102 H CB 2.122 31.898 29.762 0.022 0.000 1.867 102 H HN 0.503 nan 8.280 nan 0.000 0.561 103 H N 0.035 119.155 119.070 0.084 0.000 2.463 103 H HA 0.049 4.601 4.556 -0.007 0.000 0.332 103 H C 0.699 176.053 175.328 0.044 0.000 1.127 103 H CA -0.314 55.729 56.048 -0.008 0.000 1.238 103 H CB 1.530 31.211 29.762 -0.134 0.000 1.478 103 H HN 0.585 nan 8.280 nan 0.000 0.499 104 D N 1.819 122.294 120.400 0.126 0.000 2.087 104 D HA -0.108 4.528 4.640 -0.006 0.000 0.201 104 D C 0.343 176.687 176.300 0.073 0.000 0.980 104 D CA 0.930 54.984 54.000 0.091 0.000 0.849 104 D CB 0.289 41.128 40.800 0.066 0.000 1.001 104 D HN 0.410 nan 8.370 nan 0.000 0.452 105 K N 1.161 121.597 120.400 0.059 0.000 2.276 105 K HA 0.228 4.544 4.320 -0.006 0.000 0.285 105 K C -2.440 174.171 176.600 0.018 0.000 1.062 105 K CA -1.669 54.636 56.287 0.030 0.000 0.918 105 K CB 1.350 33.860 32.500 0.017 0.000 1.055 105 K HN -0.031 nan 8.250 nan 0.000 0.477 106 P HA -0.030 nan 4.420 nan 0.000 0.269 106 P C 0.585 177.831 177.300 -0.089 0.000 1.215 106 P CA -0.133 62.949 63.100 -0.031 0.000 0.780 106 P CB 0.527 32.216 31.700 -0.019 0.000 0.898 107 I N 1.622 122.088 120.570 -0.172 0.000 2.335 107 I HA -0.263 3.903 4.170 -0.006 0.000 0.251 107 I C 2.351 178.400 176.117 -0.113 0.000 1.129 107 I CA 2.134 63.317 61.300 -0.196 0.000 1.402 107 I CB -1.084 36.744 38.000 -0.287 0.000 1.069 107 I HN 0.393 nan 8.210 nan 0.000 0.424 108 S N -0.604 115.046 115.700 -0.083 0.000 2.474 108 S HA -0.121 4.345 4.470 -0.006 0.000 0.235 108 S C 1.665 176.240 174.600 -0.042 0.000 0.997 108 S CA 0.639 58.806 58.200 -0.055 0.000 0.949 108 S CB -0.214 62.961 63.200 -0.041 0.000 0.766 108 S HN 0.456 nan 8.310 nan 0.000 0.517 109 Q N 0.386 120.161 119.800 -0.042 0.000 2.247 109 Q HA 0.310 4.646 4.340 -0.006 0.000 0.204 109 Q C 1.193 177.176 176.000 -0.029 0.000 0.872 109 Q CA 0.590 56.375 55.803 -0.029 0.000 0.951 109 Q CB 0.640 29.364 28.738 -0.022 0.000 1.099 109 Q HN 0.786 nan 8.270 nan 0.000 0.501 110 G N 0.146 108.922 108.800 -0.039 0.000 2.179 110 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.220 110 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.220 110 G C 0.483 175.359 174.900 -0.040 0.000 0.990 110 G CA -0.285 44.794 45.100 -0.036 0.000 0.646 110 G HN 0.493 nan 8.290 nan 0.000 0.517 111 G N 0.283 109.052 108.800 -0.051 0.000 2.340 111 G HA2 0.463 4.419 3.960 -0.006 0.000 0.245 111 G HA3 0.463 4.419 3.960 -0.006 0.000 0.245 111 G C 0.108 174.952 174.900 -0.093 0.000 1.294 111 G CA 0.144 45.214 45.100 -0.050 0.000 0.896 111 G HN 0.524 nan 8.290 nan 0.000 0.522 112 E N 1.359 121.528 120.200 -0.052 0.000 2.313 112 E HA 0.161 4.508 4.350 -0.006 0.000 0.272 112 E C 1.027 177.557 176.600 -0.117 0.000 1.038 112 E CA -0.845 55.517 56.400 -0.064 0.000 0.863 112 E CB 1.981 31.679 29.700 -0.003 0.000 1.060 112 E HN 0.199 nan 8.360 nan 0.000 0.402 113 V N 2.204 121.985 119.914 -0.222 0.000 2.358 113 V HA -0.244 3.873 4.120 -0.006 0.000 0.246 113 V C 0.792 176.679 176.094 -0.345 0.000 1.047 113 V CA 1.657 63.688 62.300 -0.447 0.000 1.035 113 V CB -0.419 31.021 31.823 -0.638 0.000 0.658 113 V HN 0.686 nan 8.190 nan 0.000 0.452 114 Y N -1.261 119.008 120.300 -0.052 0.000 2.636 114 Y HA 0.347 4.893 4.550 -0.005 0.000 0.260 114 Y C 0.546 176.324 175.900 -0.203 0.000 1.177 114 Y CA -0.924 57.044 58.100 -0.220 0.000 1.209 114 Y CB 0.333 38.718 38.460 -0.126 0.000 1.166 114 Y HN 0.151 nan 8.280 nan 0.000 0.531 115 D N 1.034 121.435 120.400 0.001 0.000 2.352 115 D HA 0.062 4.699 4.640 -0.006 0.000 0.245 115 D C 1.014 177.298 176.300 -0.027 0.000 1.224 115 D CA 0.218 54.221 54.000 0.007 0.000 0.879 115 D CB 0.717 41.531 40.800 0.023 0.000 1.057 115 D HN 0.299 nan 8.370 nan 0.000 0.491 116 M N 1.845 121.433 119.600 -0.020 0.000 2.358 116 M HA -0.110 4.366 4.480 -0.006 0.000 0.264 116 M C 0.617 176.935 176.300 0.030 0.000 1.064 116 M CA 0.881 56.190 55.300 0.015 0.000 1.093 116 M CB 0.123 32.773 32.600 0.084 0.000 1.401 116 M HN 0.298 nan 8.290 nan 0.000 0.440 117 D N -0.094 120.321 120.400 0.025 0.000 2.355 117 D HA -0.046 4.590 4.640 -0.006 0.000 0.218 117 D C 0.959 177.277 176.300 0.030 0.000 1.004 117 D CA 0.774 54.791 54.000 0.029 0.000 0.880 117 D CB -0.277 40.538 40.800 0.026 0.000 0.911 117 D HN 0.309 nan 8.370 nan 0.000 0.528 118 N N 0.112 118.826 118.700 0.024 0.000 2.214 118 N HA 0.134 4.870 4.740 -0.006 0.000 0.214 118 N C -0.599 174.909 175.510 -0.004 0.000 1.132 118 N CA 0.006 53.076 53.050 0.033 0.000 0.856 118 N CB 0.445 38.967 38.487 0.058 0.000 1.020 118 N HN 0.015 nan 8.380 nan 0.000 0.509 119 I N 0.886 121.441 120.570 -0.025 0.000 2.474 119 I HA 0.425 4.592 4.170 -0.006 0.000 0.294 119 I C -0.162 175.976 176.117 0.036 0.000 1.005 119 I CA -0.841 60.415 61.300 -0.074 0.000 1.113 119 I CB 1.734 39.712 38.000 -0.038 0.000 1.289 119 I HN -0.176 nan 8.210 nan 0.000 0.436 120 R N 4.675 125.214 120.500 0.065 0.000 2.750 120 R HA 0.674 5.010 4.340 -0.006 0.000 0.281 120 R C -1.363 175.029 176.300 0.153 0.000 0.972 120 R CA -1.011 55.164 56.100 0.124 0.000 0.912 120 R CB 2.617 32.995 30.300 0.130 0.000 1.187 120 R HN 0.275 nan 8.270 nan 0.000 0.464 121 V N 1.861 121.871 119.914 0.160 0.000 2.407 121 V HA 0.351 4.468 4.120 -0.006 0.000 0.278 121 V C 0.474 176.671 176.094 0.172 0.000 1.037 121 V CA -0.437 61.959 62.300 0.159 0.000 0.900 121 V CB 1.191 33.055 31.823 0.069 0.000 0.983 121 V HN 0.972 nan 8.190 nan 0.000 0.459 122 T N 0.407 115.112 114.554 0.252 0.000 2.916 122 T HA 0.634 4.980 4.350 -0.006 0.000 0.292 122 T C -0.035 174.810 174.700 0.242 0.000 1.055 122 T CA -0.512 61.733 62.100 0.242 0.000 1.009 122 T CB 1.811 70.842 68.868 0.271 0.000 1.118 122 T HN 0.743 nan 8.240 nan 0.000 0.497 123 T N -0.291 114.356 114.554 0.153 0.000 2.899 123 T HA 0.360 4.707 4.350 -0.006 0.000 0.295 123 T C -1.833 172.892 174.700 0.040 0.000 1.033 123 T CA -1.474 60.620 62.100 -0.011 0.000 1.084 123 T CB 0.406 69.239 68.868 -0.058 0.000 0.979 123 T HN 0.310 nan 8.240 nan 0.000 0.532 124 P HA -0.122 nan 4.420 nan 0.000 0.216 124 P C 1.551 178.889 177.300 0.064 0.000 1.150 124 P CA 1.143 64.272 63.100 0.048 0.000 0.843 124 P CB 0.095 31.787 31.700 -0.014 0.000 0.787 125 K N -0.429 119.983 120.400 0.019 0.000 2.057 125 K HA -0.195 4.121 4.320 -0.006 0.000 0.207 125 K C 2.292 178.908 176.600 0.028 0.000 1.049 125 K CA 1.257 57.553 56.287 0.015 0.000 0.931 125 K CB -0.139 32.360 32.500 -0.002 0.000 0.714 125 K HN -0.195 nan 8.250 nan 0.000 0.440 126 R N 0.447 120.975 120.500 0.047 0.000 2.073 126 R HA -0.114 4.223 4.340 -0.006 0.000 0.229 126 R C 2.316 178.645 176.300 0.048 0.000 1.120 126 R CA 1.767 57.896 56.100 0.048 0.000 0.967 126 R CB -0.879 29.463 30.300 0.069 0.000 0.862 126 R HN 0.418 nan 8.270 nan 0.000 0.436 127 H N -0.255 118.811 119.070 -0.006 0.000 2.352 127 H HA -0.118 4.435 4.556 -0.004 0.000 0.299 127 H C 1.949 177.251 175.328 -0.044 0.000 1.097 127 H CA 2.011 58.017 56.048 -0.069 0.000 1.311 127 H CB -0.036 29.643 29.762 -0.138 0.000 1.377 127 H HN 0.306 nan 8.280 nan 0.000 0.504 128 I N 0.798 121.325 120.570 -0.073 0.000 2.394 128 I HA -0.228 3.938 4.170 -0.006 0.000 0.251 128 I C 1.717 177.798 176.117 -0.060 0.000 1.136 128 I CA 1.278 62.530 61.300 -0.081 0.000 1.425 128 I CB -0.130 37.864 38.000 -0.009 0.000 1.079 128 I HN 0.180 nan 8.210 nan 0.000 0.425 129 D N 0.712 121.082 120.400 -0.050 0.000 2.097 129 D HA -0.167 4.469 4.640 -0.006 0.000 0.195 129 D C 2.231 178.492 176.300 -0.066 0.000 0.989 129 D CA 1.564 55.540 54.000 -0.040 0.000 0.827 129 D CB -0.228 40.559 40.800 -0.021 0.000 0.966 129 D HN 0.366 nan 8.370 nan 0.000 0.456 130 I N 0.312 120.824 120.570 -0.096 0.000 2.127 130 I HA -0.324 3.842 4.170 -0.006 0.000 0.241 130 I C 2.427 178.455 176.117 -0.149 0.000 1.075 130 I CA 1.342 62.574 61.300 -0.113 0.000 1.334 130 I CB -0.361 37.570 38.000 -0.115 0.000 1.040 130 I HN 0.097 nan 8.210 nan 0.000 0.405 131 H N 1.283 120.148 119.070 -0.341 0.000 2.352 131 H HA -0.144 4.410 4.556 -0.003 0.000 0.299 131 H C 2.329 177.562 175.328 -0.158 0.000 1.097 131 H CA 1.807 57.677 56.048 -0.297 0.000 1.311 131 H CB 0.025 29.541 29.762 -0.411 0.000 1.377 131 H HN 0.110 nan 8.280 nan 0.000 0.504 132 R N -0.748 119.697 120.500 -0.091 0.000 2.237 132 R HA 0.001 4.338 4.340 -0.006 0.000 0.219 132 R C 2.160 178.387 176.300 -0.121 0.000 1.080 132 R CA 0.835 56.877 56.100 -0.095 0.000 0.995 132 R CB 0.053 30.344 30.300 -0.016 0.000 0.875 132 R HN 0.438 nan 8.270 nan 0.000 0.462 133 G N 0.366 109.096 108.800 -0.117 0.000 3.042 133 G HA2 -0.015 3.941 3.960 -0.006 0.000 0.212 133 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.212 133 G C 0.177 175.012 174.900 -0.107 0.000 1.166 133 G CA -0.235 44.810 45.100 -0.092 0.000 0.767 133 G HN 0.146 nan 8.290 nan 0.000 0.546 134 K N 0.000 120.303 120.400 -0.162 0.000 2.780 134 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 134 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 134 K CB 0.000 32.376 32.500 -0.207 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543