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 1o44_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.490 174.600 -0.183 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 2 I N 2.893 123.304 120.570 -0.265 0.000 2.315 2 I HA -0.087 4.089 4.170 0.011 0.000 0.248 2 I C 2.149 177.969 176.117 -0.496 0.000 1.117 2 I CA 1.799 62.800 61.300 -0.499 0.000 1.404 2 I CB -0.153 37.405 38.000 -0.736 0.000 1.071 2 I HN 0.689 nan 8.210 nan 0.000 0.419 3 Q N 0.365 119.990 119.800 -0.291 0.000 2.443 3 Q HA -0.087 4.260 4.340 0.011 0.000 0.213 3 Q C 2.104 178.061 176.000 -0.072 0.000 0.982 3 Q CA 1.264 57.032 55.803 -0.057 0.000 0.894 3 Q CB -0.461 28.280 28.738 0.004 0.000 0.947 3 Q HN 0.668 nan 8.270 nan 0.000 0.480 4 A N 0.706 123.432 122.820 -0.157 0.000 2.030 4 A HA -0.031 4.296 4.320 0.011 0.000 0.215 4 A C 0.726 178.172 177.584 -0.230 0.000 1.164 4 A CA 0.145 52.091 52.037 -0.151 0.000 0.697 4 A CB 0.203 19.125 19.000 -0.129 0.000 0.827 4 A HN 0.090 nan 8.150 nan 0.000 0.457 5 E N 1.542 121.499 120.200 -0.405 0.000 2.366 5 E HA 0.007 4.364 4.350 0.011 0.000 0.266 5 E C 0.830 177.114 176.600 -0.526 0.000 1.015 5 E CA 0.056 56.018 56.400 -0.729 0.000 0.906 5 E CB 0.526 29.239 29.700 -1.644 0.000 0.979 5 E HN 0.644 nan 8.360 nan 0.000 0.443 6 E N 4.930 124.898 120.200 -0.387 0.000 2.265 6 E HA -0.184 4.172 4.350 0.011 0.000 0.196 6 E C 1.108 177.737 176.600 0.049 0.000 0.996 6 E CA 0.998 57.316 56.400 -0.138 0.000 0.832 6 E CB -0.210 29.463 29.700 -0.044 0.000 0.756 6 E HN 0.768 nan 8.360 nan 0.000 0.491 7 W N -0.247 121.153 121.300 0.167 0.000 3.256 7 W HA 0.198 4.862 4.660 0.007 0.000 0.269 7 W C -0.082 176.592 176.519 0.260 0.000 1.310 7 W CA -0.955 56.453 57.345 0.105 0.000 1.673 7 W CB -0.776 28.631 29.460 -0.089 0.000 1.115 7 W HN -0.174 nan 8.180 nan 0.000 0.686 8 Y N 1.979 122.356 120.300 0.127 0.000 2.477 8 Y HA 0.248 4.806 4.550 0.014 0.000 0.349 8 Y C 0.180 176.310 175.900 0.383 0.000 0.977 8 Y CA -1.697 56.528 58.100 0.208 0.000 1.214 8 Y CB -0.005 38.388 38.460 -0.112 0.000 1.124 8 Y HN -0.206 nan 8.280 nan 0.000 0.521 9 F N 3.659 123.357 119.950 -0.420 0.000 2.765 9 F HA 0.247 4.780 4.527 0.010 0.000 0.302 9 F C 1.717 177.222 175.800 -0.492 0.000 1.111 9 F CA 0.029 57.826 58.000 -0.338 0.000 1.359 9 F CB -0.611 38.294 39.000 -0.159 0.000 1.097 9 F HN 0.805 nan 8.300 nan 0.000 0.577 10 G N 0.816 109.030 108.800 -0.977 0.000 2.611 10 G HA2 -0.418 3.548 3.960 0.011 0.000 0.301 10 G HA3 -0.418 3.548 3.960 0.011 0.000 0.301 10 G C 0.675 175.487 174.900 -0.147 0.000 1.233 10 G CA 0.243 44.968 45.100 -0.625 0.000 0.993 10 G HN 0.325 nan 8.290 nan 0.000 0.553 11 K N 1.603 121.991 120.400 -0.020 0.000 2.480 11 K HA 0.409 4.736 4.320 0.011 0.000 0.241 11 K C 0.731 177.341 176.600 0.017 0.000 1.261 11 K CA -0.007 56.293 56.287 0.022 0.000 1.193 11 K CB -1.090 31.435 32.500 0.041 0.000 1.598 11 K HN 0.574 nan 8.250 nan 0.000 0.278 12 I N -1.359 119.227 120.570 0.027 0.000 2.648 12 I HA 0.429 4.606 4.170 0.011 0.000 0.304 12 I C 0.331 176.470 176.117 0.037 0.000 1.009 12 I CA -0.974 60.353 61.300 0.045 0.000 1.114 12 I CB 1.694 39.753 38.000 0.099 0.000 1.293 12 I HN 0.086 nan 8.210 nan 0.000 0.449 13 T N 0.553 115.123 114.554 0.027 0.000 2.816 13 T HA 0.270 4.627 4.350 0.011 0.000 0.282 13 T C 1.014 175.714 174.700 0.001 0.000 0.993 13 T CA -0.342 61.762 62.100 0.007 0.000 0.994 13 T CB 1.413 70.281 68.868 -0.000 0.000 1.025 13 T HN 0.904 nan 8.240 nan 0.000 0.529 14 R N 0.279 120.750 120.500 -0.049 0.000 2.073 14 R HA -0.094 4.253 4.340 0.011 0.000 0.234 14 R C 2.608 178.886 176.300 -0.036 0.000 1.134 14 R CA 1.377 57.405 56.100 -0.121 0.000 0.952 14 R CB -0.305 29.852 30.300 -0.239 0.000 0.850 14 R HN 0.809 nan 8.270 nan 0.000 0.433 15 R N 0.290 120.777 120.500 -0.020 0.000 2.081 15 R HA -0.195 4.151 4.340 0.011 0.000 0.235 15 R C 2.114 178.436 176.300 0.036 0.000 1.131 15 R CA 2.026 58.133 56.100 0.011 0.000 0.960 15 R CB -0.199 30.103 30.300 0.004 0.000 0.856 15 R HN 0.228 nan 8.270 nan 0.000 0.436 16 E N 0.498 120.720 120.200 0.037 0.000 2.072 16 E HA -0.159 4.198 4.350 0.011 0.000 0.191 16 E C 1.842 178.489 176.600 0.077 0.000 0.985 16 E CA 2.009 58.441 56.400 0.053 0.000 0.801 16 E CB -0.163 29.568 29.700 0.052 0.000 0.750 16 E HN 0.411 nan 8.360 nan 0.000 0.452 17 S N -0.002 115.750 115.700 0.086 0.000 2.382 17 S HA -0.215 4.262 4.470 0.011 0.000 0.228 17 S C 1.885 176.543 174.600 0.098 0.000 1.027 17 S CA 1.361 59.618 58.200 0.096 0.000 0.991 17 S CB -0.477 62.794 63.200 0.119 0.000 0.823 17 S HN 0.407 nan 8.310 nan 0.000 0.469 18 E N 0.979 121.252 120.200 0.121 0.000 2.106 18 E HA -0.074 4.282 4.350 0.011 0.000 0.192 18 E C 2.390 179.027 176.600 0.062 0.000 0.984 18 E CA 0.755 57.213 56.400 0.097 0.000 0.806 18 E CB -0.196 29.575 29.700 0.119 0.000 0.750 18 E HN 0.543 nan 8.360 nan 0.000 0.458 19 R N 0.928 121.463 120.500 0.058 0.000 2.083 19 R HA -0.134 4.212 4.340 0.011 0.000 0.237 19 R C 2.316 178.646 176.300 0.049 0.000 1.137 19 R CA 1.084 57.212 56.100 0.047 0.000 0.951 19 R CB -0.135 30.191 30.300 0.043 0.000 0.851 19 R HN 0.166 nan 8.270 nan 0.000 0.434 20 L N 0.371 121.631 121.223 0.062 0.000 2.056 20 L HA -0.157 4.190 4.340 0.011 0.000 0.207 20 L C 2.313 179.209 176.870 0.044 0.000 1.078 20 L CA 1.024 55.906 54.840 0.069 0.000 0.749 20 L CB -0.286 41.845 42.059 0.119 0.000 0.901 20 L HN 0.261 nan 8.230 nan 0.000 0.433 21 L N -0.504 120.736 121.223 0.028 0.000 2.291 21 L HA -0.101 4.245 4.340 0.011 0.000 0.214 21 L C 1.472 178.354 176.870 0.020 0.000 1.120 21 L CA 0.447 55.294 54.840 0.011 0.000 0.799 21 L CB -0.103 41.950 42.059 -0.009 0.000 0.925 21 L HN 0.239 nan 8.230 nan 0.000 0.446 22 L N 0.829 122.070 121.223 0.029 0.000 2.939 22 L HA 0.092 4.439 4.340 0.011 0.000 0.239 22 L C 0.336 177.225 176.870 0.032 0.000 1.325 22 L CA -0.256 54.605 54.840 0.034 0.000 1.170 22 L CB -0.775 41.305 42.059 0.036 0.000 1.538 22 L HN 0.205 nan 8.230 nan 0.000 0.452 23 N N 0.594 119.309 118.700 0.026 0.000 2.438 23 N HA 0.226 4.973 4.740 0.011 0.000 0.282 23 N C 0.892 176.408 175.510 0.011 0.000 1.037 23 N CA 0.194 53.256 53.050 0.019 0.000 0.942 23 N CB 2.055 40.552 38.487 0.017 0.000 1.136 23 N HN 0.164 nan 8.380 nan 0.000 0.481 24 A N 3.788 126.612 122.820 0.007 0.000 2.024 24 A HA -0.147 4.179 4.320 0.011 0.000 0.220 24 A C 1.508 179.068 177.584 -0.040 0.000 1.164 24 A CA 1.431 53.462 52.037 -0.010 0.000 0.643 24 A CB -0.333 18.662 19.000 -0.007 0.000 0.806 24 A HN 0.874 nan 8.150 nan 0.000 0.451 25 E N 0.193 120.376 120.200 -0.029 0.000 2.481 25 E HA -0.027 4.330 4.350 0.011 0.000 0.195 25 E C -0.400 176.176 176.600 -0.041 0.000 1.047 25 E CA -0.270 56.107 56.400 -0.038 0.000 0.867 25 E CB -0.075 29.612 29.700 -0.022 0.000 0.858 25 E HN 0.478 nan 8.360 nan 0.000 0.513 26 N N 2.982 121.662 118.700 -0.032 0.000 2.442 26 N HA 0.099 4.846 4.740 0.011 0.000 0.265 26 N C -2.101 173.376 175.510 -0.055 0.000 1.138 26 N CA -0.971 52.062 53.050 -0.028 0.000 0.956 26 N CB 0.669 39.151 38.487 -0.008 0.000 1.067 26 N HN 0.071 nan 8.380 nan 0.000 0.474 27 P HA 0.246 nan 4.420 nan 0.000 0.279 27 P C -0.246 176.982 177.300 -0.120 0.000 1.276 27 P CA -0.535 62.502 63.100 -0.106 0.000 0.801 27 P CB 1.335 32.979 31.700 -0.093 0.000 1.127 28 R N -0.770 119.602 120.500 -0.212 0.000 2.623 28 R HA 0.314 4.661 4.340 0.011 0.000 0.271 28 R C 1.270 177.319 176.300 -0.419 0.000 1.043 28 R CA 1.229 57.127 56.100 -0.336 0.000 1.083 28 R CB -0.639 29.293 30.300 -0.614 0.000 0.974 28 R HN 0.914 nan 8.270 nan 0.000 0.436 29 G N 1.648 110.350 108.800 -0.163 0.000 2.176 29 G HA2 -0.276 3.691 3.960 0.011 0.000 0.253 29 G HA3 -0.276 3.691 3.960 0.011 0.000 0.253 29 G C 0.219 175.208 174.900 0.149 0.000 0.979 29 G CA 0.181 45.310 45.100 0.048 0.000 0.641 29 G HN 0.598 nan 8.290 nan 0.000 0.530 30 T N 1.329 115.941 114.554 0.095 0.000 2.928 30 T HA 0.503 4.859 4.350 0.011 0.000 0.305 30 T C 0.005 174.813 174.700 0.179 0.000 1.035 30 T CA 1.102 63.276 62.100 0.122 0.000 1.145 30 T CB 0.402 69.287 68.868 0.028 0.000 0.963 30 T HN 1.135 nan 8.240 nan 0.000 0.545 31 F N 1.865 121.780 119.950 -0.057 0.000 2.685 31 F HA 0.812 5.345 4.527 0.010 0.000 0.315 31 F C -1.923 173.775 175.800 -0.169 0.000 1.126 31 F CA -1.787 56.155 58.000 -0.096 0.000 0.950 31 F CB 1.230 40.178 39.000 -0.086 0.000 1.360 31 F HN 0.496 nan 8.300 nan 0.000 0.469 32 L N 0.015 121.079 121.223 -0.266 0.000 2.518 32 L HA 0.892 5.238 4.340 0.011 0.000 0.257 32 L C -2.016 174.836 176.870 -0.031 0.000 0.980 32 L CA -1.065 53.472 54.840 -0.505 0.000 0.837 32 L CB 1.748 43.062 42.059 -1.243 0.000 1.410 32 L HN 0.616 nan 8.230 nan 0.000 0.410 33 V N 1.816 121.812 119.914 0.137 0.000 2.495 33 V HA 0.830 4.957 4.120 0.011 0.000 0.298 33 V C -0.068 176.149 176.094 0.205 0.000 1.031 33 V CA -0.345 62.142 62.300 0.311 0.000 0.871 33 V CB 1.535 33.699 31.823 0.568 0.000 0.988 33 V HN 1.030 nan 8.190 nan 0.000 0.432 34 R N 2.616 123.245 120.500 0.214 0.000 2.885 34 R HA 0.704 5.051 4.340 0.011 0.000 0.260 34 R C -0.845 175.649 176.300 0.324 0.000 1.107 34 R CA -1.031 55.138 56.100 0.115 0.000 0.978 34 R CB 1.849 32.191 30.300 0.070 0.000 1.227 34 R HN 0.515 nan 8.270 nan 0.000 0.473 35 E N 0.969 121.309 120.200 0.235 0.000 2.366 35 E HA 0.066 4.423 4.350 0.011 0.000 0.266 35 E C -0.479 176.185 176.600 0.105 0.000 1.051 35 E CA -0.278 56.249 56.400 0.213 0.000 0.884 35 E CB 1.293 31.067 29.700 0.123 0.000 1.006 35 E HN 0.477 nan 8.360 nan 0.000 0.417 36 S N 1.717 117.440 115.700 0.039 0.000 2.562 36 S HA -0.037 4.440 4.470 0.011 0.000 0.281 36 S C 0.848 175.444 174.600 -0.007 0.000 1.333 36 S CA -0.115 58.092 58.200 0.013 0.000 1.052 36 S CB 0.652 63.836 63.200 -0.026 0.000 0.884 36 S HN 0.502 nan 8.310 nan 0.000 0.506 37 E N 1.930 122.120 120.200 -0.016 0.000 2.152 37 E HA -0.063 4.294 4.350 0.011 0.000 0.192 37 E C 1.329 177.915 176.600 -0.023 0.000 0.983 37 E CA 1.450 57.837 56.400 -0.021 0.000 0.818 37 E CB 0.047 29.726 29.700 -0.036 0.000 0.758 37 E HN 0.930 nan 8.360 nan 0.000 0.467 38 T N -2.799 111.739 114.554 -0.027 0.000 3.043 38 T HA 0.133 4.490 4.350 0.011 0.000 0.272 38 T C 0.355 175.039 174.700 -0.027 0.000 0.990 38 T CA -0.395 61.690 62.100 -0.025 0.000 0.897 38 T CB 0.728 69.582 68.868 -0.023 0.000 1.111 38 T HN -0.219 nan 8.240 nan 0.000 0.529 39 T N 2.640 117.173 114.554 -0.035 0.000 2.864 39 T HA 0.403 4.759 4.350 0.011 0.000 0.310 39 T C -0.431 174.229 174.700 -0.067 0.000 1.040 39 T CA -0.693 61.381 62.100 -0.044 0.000 0.977 39 T CB 1.789 70.632 68.868 -0.041 0.000 0.976 39 T HN 0.256 nan 8.240 nan 0.000 0.459 40 K N 1.764 122.129 120.400 -0.058 0.000 2.485 40 K HA 0.271 4.597 4.320 0.011 0.000 0.277 40 K C 1.441 177.978 176.600 -0.106 0.000 0.990 40 K CA 1.355 57.600 56.287 -0.070 0.000 0.994 40 K CB -0.018 32.454 32.500 -0.047 0.000 0.906 40 K HN 0.870 nan 8.250 nan 0.000 0.488 41 G N 1.501 110.212 108.800 -0.148 0.000 2.245 41 G HA2 -0.324 3.643 3.960 0.011 0.000 0.264 41 G HA3 -0.324 3.643 3.960 0.011 0.000 0.264 41 G C 0.065 174.767 174.900 -0.330 0.000 0.985 41 G CA 0.433 45.413 45.100 -0.200 0.000 0.625 41 G HN 0.921 nan 8.290 nan 0.000 0.536 42 A N -0.866 121.771 122.820 -0.304 0.000 2.281 42 A HA 0.905 5.231 4.320 0.011 0.000 0.329 42 A C -0.411 176.933 177.584 -0.400 0.000 1.122 42 A CA -0.518 51.359 52.037 -0.268 0.000 0.850 42 A CB 0.980 19.919 19.000 -0.101 0.000 1.207 42 A HN 0.665 nan 8.150 nan 0.000 0.495 43 Y N -1.599 118.777 120.300 0.125 0.000 2.659 43 Y HA 0.604 5.161 4.550 0.012 0.000 0.333 43 Y C 0.045 176.036 175.900 0.153 0.000 1.064 43 Y CA -0.721 57.489 58.100 0.184 0.000 1.141 43 Y CB 2.076 40.700 38.460 0.272 0.000 1.316 43 Y HN 0.680 nan 8.280 nan 0.000 0.509 44 C N 1.754 121.271 119.300 0.361 0.000 2.535 44 C HA 0.511 4.978 4.460 0.011 0.000 0.319 44 C C -1.106 174.046 174.990 0.269 0.000 1.171 44 C CA -0.846 58.327 59.018 0.259 0.000 1.394 44 C CB 1.138 28.987 27.740 0.182 0.000 1.990 44 C HN 0.602 nan 8.230 nan 0.000 0.466 45 L N 3.491 124.867 121.223 0.256 0.000 2.262 45 L HA 0.536 4.883 4.340 0.011 0.000 0.288 45 L C -0.032 176.987 176.870 0.248 0.000 1.035 45 L CA 0.695 55.674 54.840 0.232 0.000 0.820 45 L CB 0.768 42.925 42.059 0.162 0.000 1.204 45 L HN 0.716 nan 8.230 nan 0.000 0.424 46 S N 4.206 120.014 115.700 0.179 0.000 2.457 46 S HA 0.752 5.229 4.470 0.011 0.000 0.289 46 S C -0.535 174.100 174.600 0.058 0.000 1.163 46 S CA -0.580 57.661 58.200 0.067 0.000 1.078 46 S CB 1.354 64.623 63.200 0.115 0.000 0.987 46 S HN 0.434 nan 8.310 nan 0.000 0.482 47 V N 2.718 122.645 119.914 0.022 0.000 2.656 47 V HA 0.588 4.714 4.120 0.011 0.000 0.307 47 V C 0.184 176.293 176.094 0.025 0.000 1.051 47 V CA -1.017 61.339 62.300 0.093 0.000 0.893 47 V CB 2.046 33.984 31.823 0.192 0.000 0.999 47 V HN 0.914 nan 8.190 nan 0.000 0.426 48 S N 2.078 117.802 115.700 0.039 0.000 2.586 48 S HA 0.696 5.172 4.470 0.011 0.000 0.274 48 S C -0.764 173.857 174.600 0.036 0.000 1.281 48 S CA -0.304 57.908 58.200 0.021 0.000 1.035 48 S CB 1.769 64.980 63.200 0.018 0.000 0.962 48 S HN 0.836 nan 8.310 nan 0.000 0.512 49 D N -0.191 120.238 120.400 0.048 0.000 2.610 49 D HA 0.699 5.346 4.640 0.011 0.000 0.271 49 D C -1.831 174.552 176.300 0.137 0.000 1.174 49 D CA -0.615 53.428 54.000 0.072 0.000 0.949 49 D CB 1.760 42.599 40.800 0.065 0.000 1.430 49 D HN 0.527 nan 8.370 nan 0.000 0.467 50 F N 1.313 121.250 119.950 -0.020 0.000 2.639 50 F HA 0.427 4.961 4.527 0.011 0.000 0.320 50 F C -1.987 173.813 175.800 0.001 0.000 1.128 50 F CA -0.507 57.484 58.000 -0.016 0.000 1.037 50 F CB 1.372 40.354 39.000 -0.030 0.000 1.288 50 F HN 0.370 nan 8.300 nan 0.000 0.463 51 D N 2.838 122.797 120.400 -0.736 0.000 2.599 51 D HA 0.279 4.926 4.640 0.011 0.000 0.252 51 D C -0.608 175.300 176.300 -0.653 0.000 1.232 51 D CA -0.687 53.036 54.000 -0.463 0.000 0.819 51 D CB 0.752 41.457 40.800 -0.159 0.000 1.401 51 D HN 0.263 nan 8.370 nan 0.000 0.429 52 N N -0.032 118.481 118.700 -0.312 0.000 2.309 52 N HA -0.030 4.716 4.740 0.011 0.000 0.182 52 N C 1.608 177.012 175.510 -0.177 0.000 1.018 52 N CA 1.403 54.326 53.050 -0.212 0.000 0.876 52 N CB -0.417 38.032 38.487 -0.064 0.000 0.972 52 N HN 0.589 nan 8.380 nan 0.000 0.434 53 A N 1.293 124.020 122.820 -0.156 0.000 1.855 53 A HA -0.068 4.259 4.320 0.011 0.000 0.215 53 A C 1.876 179.384 177.584 -0.127 0.000 1.191 53 A CA 1.376 53.348 52.037 -0.109 0.000 0.613 53 A CB -0.110 18.842 19.000 -0.080 0.000 0.829 53 A HN 0.231 nan 8.150 nan 0.000 0.442 54 K N -1.423 118.872 120.400 -0.174 0.000 2.374 54 K HA 0.358 4.684 4.320 0.011 0.000 0.202 54 K C 1.000 177.478 176.600 -0.205 0.000 1.040 54 K CA 0.327 56.523 56.287 -0.151 0.000 1.085 54 K CB 0.517 32.946 32.500 -0.118 0.000 0.873 54 K HN 0.624 nan 8.250 nan 0.000 0.539 55 G N 2.228 110.793 108.800 -0.392 0.000 2.575 55 G HA2 -0.311 3.655 3.960 0.011 0.000 0.267 55 G HA3 -0.311 3.655 3.960 0.011 0.000 0.267 55 G C -0.627 174.076 174.900 -0.329 0.000 1.264 55 G CA -0.305 44.511 45.100 -0.473 0.000 0.935 55 G HN 0.172 nan 8.290 nan 0.000 0.568 56 L N 2.208 123.477 121.223 0.077 0.000 2.410 56 L HA 0.609 4.956 4.340 0.011 0.000 0.273 56 L C 0.533 177.436 176.870 0.055 0.000 1.152 56 L CA 0.508 55.466 54.840 0.197 0.000 0.855 56 L CB 0.044 42.244 42.059 0.235 0.000 1.129 56 L HN 1.256 nan 8.230 nan 0.000 0.463 57 N N 2.517 121.239 118.700 0.036 0.000 2.927 57 N HA 0.703 5.449 4.740 0.011 0.000 0.248 57 N C -1.961 173.538 175.510 -0.018 0.000 1.443 57 N CA -1.045 52.004 53.050 -0.001 0.000 0.870 57 N CB 1.538 40.009 38.487 -0.027 0.000 1.444 57 N HN 0.201 nan 8.380 nan 0.000 0.519 58 V N -0.065 119.815 119.914 -0.057 0.000 2.680 58 V HA 0.604 4.731 4.120 0.011 0.000 0.309 58 V C -0.664 175.272 176.094 -0.263 0.000 1.052 58 V CA -0.703 61.506 62.300 -0.150 0.000 0.908 58 V CB 1.673 33.390 31.823 -0.176 0.000 1.001 58 V HN 0.612 nan 8.190 nan 0.000 0.431 59 K N 2.648 122.841 120.400 -0.344 0.000 2.316 59 K HA 0.581 4.908 4.320 0.011 0.000 0.251 59 K C -1.110 175.075 176.600 -0.691 0.000 0.934 59 K CA -0.639 55.377 56.287 -0.452 0.000 0.802 59 K CB 1.887 34.193 32.500 -0.323 0.000 1.171 59 K HN 0.732 nan 8.250 nan 0.000 0.426 60 H N 2.345 121.162 119.070 -0.421 0.000 2.505 60 H HA 0.309 4.871 4.556 0.011 0.000 0.338 60 H C -0.829 174.216 175.328 -0.471 0.000 1.057 60 H CA -0.455 55.416 56.048 -0.295 0.000 1.202 60 H CB 1.032 30.713 29.762 -0.135 0.000 1.466 60 H HN 0.424 nan 8.280 nan 0.000 0.499 61 Y N 1.226 121.582 120.300 0.093 0.000 2.328 61 Y HA 0.197 4.754 4.550 0.012 0.000 0.336 61 Y C 0.691 176.636 175.900 0.073 0.000 0.960 61 Y CA -0.809 57.320 58.100 0.049 0.000 1.134 61 Y CB 1.574 40.018 38.460 -0.028 0.000 1.166 61 Y HN 0.409 nan 8.280 nan 0.000 0.464 62 K N 3.852 124.361 120.400 0.180 0.000 2.350 62 K HA 0.425 4.752 4.320 0.011 0.000 0.279 62 K C -0.985 175.705 176.600 0.149 0.000 1.027 62 K CA -0.036 56.337 56.287 0.143 0.000 0.969 62 K CB 0.423 32.975 32.500 0.088 0.000 0.954 62 K HN 0.702 nan 8.250 nan 0.000 0.474 63 I N 5.666 126.336 120.570 0.167 0.000 2.362 63 I HA 0.293 4.470 4.170 0.011 0.000 0.289 63 I C 0.144 176.303 176.117 0.071 0.000 0.994 63 I CA -0.816 60.582 61.300 0.164 0.000 1.158 63 I CB 1.423 39.603 38.000 0.299 0.000 1.315 63 I HN 0.522 nan 8.210 nan 0.000 0.451 64 R N 4.585 124.962 120.500 -0.205 0.000 2.536 64 R HA 0.593 4.940 4.340 0.011 0.000 0.279 64 R C -0.641 175.408 176.300 -0.419 0.000 1.001 64 R CA -1.066 54.808 56.100 -0.377 0.000 1.027 64 R CB 1.693 31.640 30.300 -0.590 0.000 1.096 64 R HN 0.307 nan 8.270 nan 0.000 0.502 65 K N 2.644 122.856 120.400 -0.314 0.000 2.578 65 K HA 0.313 4.640 4.320 0.011 0.000 0.250 65 K C -1.259 175.175 176.600 -0.275 0.000 0.955 65 K CA -0.334 55.693 56.287 -0.435 0.000 0.825 65 K CB 0.930 33.123 32.500 -0.512 0.000 1.151 65 K HN 0.500 nan 8.250 nan 0.000 0.432 66 L N 3.306 124.411 121.223 -0.196 0.000 2.399 66 L HA 0.319 4.666 4.340 0.011 0.000 0.266 66 L C 0.901 177.716 176.870 -0.092 0.000 1.114 66 L CA -0.540 54.257 54.840 -0.072 0.000 0.804 66 L CB 0.956 43.034 42.059 0.030 0.000 1.146 66 L HN 0.745 nan 8.230 nan 0.000 0.451 67 D N 0.115 120.485 120.400 -0.051 0.000 2.312 67 D HA -0.089 4.558 4.640 0.011 0.000 0.211 67 D C 1.596 177.882 176.300 -0.023 0.000 0.964 67 D CA 0.993 54.969 54.000 -0.039 0.000 0.877 67 D CB 0.335 41.121 40.800 -0.024 0.000 0.924 67 D HN 0.573 nan 8.370 nan 0.000 0.515 68 S N -0.313 115.378 115.700 -0.014 0.000 2.555 68 S HA 0.113 4.590 4.470 0.011 0.000 0.230 68 S C 1.842 176.446 174.600 0.006 0.000 0.978 68 S CA 0.624 58.825 58.200 0.001 0.000 0.934 68 S CB 0.507 63.713 63.200 0.011 0.000 0.766 68 S HN 0.460 nan 8.310 nan 0.000 0.533 69 G N 0.828 109.617 108.800 -0.019 0.000 2.254 69 G HA2 -0.140 3.827 3.960 0.011 0.000 0.225 69 G HA3 -0.140 3.827 3.960 0.011 0.000 0.225 69 G C 0.279 175.185 174.900 0.010 0.000 1.003 69 G CA -0.393 44.705 45.100 -0.004 0.000 0.622 69 G HN 0.892 nan 8.290 nan 0.000 0.507 70 G N 0.094 108.916 108.800 0.037 0.000 2.390 70 G HA2 0.576 4.543 3.960 0.011 0.000 0.270 70 G HA3 0.576 4.543 3.960 0.011 0.000 0.270 70 G C -0.567 174.405 174.900 0.119 0.000 1.211 70 G CA -0.481 44.710 45.100 0.151 0.000 0.842 70 G HN 0.245 nan 8.290 nan 0.000 0.519 71 F N 1.214 121.305 119.950 0.235 0.000 2.450 71 F HA 0.651 5.184 4.527 0.010 0.000 0.332 71 F C 0.038 176.063 175.800 0.374 0.000 1.093 71 F CA -0.357 57.764 58.000 0.201 0.000 1.003 71 F CB 1.861 40.982 39.000 0.201 0.000 1.151 71 F HN 0.634 nan 8.300 nan 0.000 0.474 72 Y N 0.101 120.634 120.300 0.389 0.000 2.662 72 Y HA 0.534 5.090 4.550 0.010 0.000 0.334 72 Y C -0.825 175.225 175.900 0.249 0.000 1.185 72 Y CA -1.408 56.892 58.100 0.332 0.000 1.074 72 Y CB 0.458 39.025 38.460 0.177 0.000 1.330 72 Y HN 0.409 nan 8.280 nan 0.000 0.458 73 I N 0.379 121.217 120.570 0.446 0.000 2.685 73 I HA 0.047 4.224 4.170 0.011 0.000 0.251 73 I C 0.753 177.101 176.117 0.386 0.000 1.102 73 I CA 0.924 62.388 61.300 0.273 0.000 1.442 73 I CB 0.551 38.592 38.000 0.068 0.000 1.194 73 I HN 0.753 nan 8.210 nan 0.000 0.448 74 T N -0.324 114.439 114.554 0.348 0.000 2.794 74 T HA 0.162 4.519 4.350 0.011 0.000 0.280 74 T C 1.147 175.842 174.700 -0.009 0.000 0.987 74 T CA -0.260 61.961 62.100 0.203 0.000 0.993 74 T CB 1.323 70.255 68.868 0.106 0.000 0.939 74 T HN 0.274 nan 8.240 nan 0.000 0.449 75 S N 4.912 120.422 115.700 -0.317 0.000 2.465 75 S HA -0.076 4.401 4.470 0.011 0.000 0.241 75 S C 1.766 176.081 174.600 -0.475 0.000 1.000 75 S CA 0.310 57.985 58.200 -0.875 0.000 0.964 75 S CB -0.227 62.593 63.200 -0.633 0.000 0.763 75 S HN 0.683 nan 8.310 nan 0.000 0.512 76 R N 1.194 121.546 120.500 -0.248 0.000 2.235 76 R HA 0.122 4.469 4.340 0.011 0.000 0.213 76 R C 0.044 176.216 176.300 -0.213 0.000 1.059 76 R CA 0.661 56.652 56.100 -0.183 0.000 0.997 76 R CB -0.682 29.557 30.300 -0.101 0.000 0.884 76 R HN 0.427 nan 8.270 nan 0.000 0.462 77 T N 1.832 116.249 114.554 -0.229 0.000 3.077 77 T HA 0.299 4.656 4.350 0.011 0.000 0.359 77 T C -0.366 174.068 174.700 -0.444 0.000 1.108 77 T CA -0.498 61.393 62.100 -0.349 0.000 1.170 77 T CB 1.686 70.431 68.868 -0.205 0.000 1.045 77 T HN 0.005 nan 8.240 nan 0.000 0.505 78 Q N 1.904 121.343 119.800 -0.603 0.000 2.248 78 Q HA 0.770 5.117 4.340 0.011 0.000 0.263 78 Q C -1.138 174.325 176.000 -0.894 0.000 1.007 78 Q CA -0.913 54.629 55.803 -0.435 0.000 0.877 78 Q CB 2.044 30.694 28.738 -0.147 0.000 1.315 78 Q HN 0.494 nan 8.270 nan 0.000 0.454 79 F N -0.001 120.021 119.950 0.121 0.000 2.588 79 F HA 0.328 4.860 4.527 0.008 0.000 0.314 79 F C 0.912 176.833 175.800 0.202 0.000 1.069 79 F CA -1.003 57.050 58.000 0.088 0.000 0.931 79 F CB 1.217 40.237 39.000 0.033 0.000 1.260 79 F HN 0.398 nan 8.300 nan 0.000 0.465 80 N N 0.295 119.175 118.700 0.301 0.000 2.512 80 N HA -0.038 4.709 4.740 0.011 0.000 0.183 80 N C -0.118 175.582 175.510 0.317 0.000 1.073 80 N CA 0.625 53.838 53.050 0.270 0.000 0.911 80 N CB 0.070 38.653 38.487 0.160 0.000 0.964 80 N HN 0.602 nan 8.380 nan 0.000 0.447 81 S N -1.491 114.305 115.700 0.161 0.000 2.565 81 S HA 0.288 4.765 4.470 0.011 0.000 0.269 81 S C 0.402 174.610 174.600 -0.654 0.000 1.153 81 S CA -0.812 57.209 58.200 -0.299 0.000 0.835 81 S CB 1.149 64.275 63.200 -0.124 0.000 1.122 81 S HN -0.123 nan 8.310 nan 0.000 0.462 82 L N 1.444 121.940 121.223 -1.211 0.000 2.083 82 L HA 0.044 4.391 4.340 0.011 0.000 0.209 82 L C 2.462 179.172 176.870 -0.267 0.000 1.083 82 L CA 2.062 56.443 54.840 -0.766 0.000 0.752 82 L CB -1.376 40.258 42.059 -0.709 0.000 0.899 82 L HN 0.897 nan 8.230 nan 0.000 0.433 83 Q N -0.951 118.798 119.800 -0.084 0.000 2.050 83 Q HA -0.218 4.129 4.340 0.011 0.000 0.202 83 Q C 2.272 178.219 176.000 -0.088 0.000 0.980 83 Q CA 1.930 57.788 55.803 0.091 0.000 0.840 83 Q CB -0.266 28.567 28.738 0.157 0.000 0.898 83 Q HN 0.571 nan 8.270 nan 0.000 0.424 84 Q N 0.064 119.796 119.800 -0.113 0.000 2.124 84 Q HA -0.130 4.217 4.340 0.011 0.000 0.202 84 Q C 2.102 177.834 176.000 -0.446 0.000 0.977 84 Q CA 1.105 56.833 55.803 -0.126 0.000 0.850 84 Q CB -0.192 28.580 28.738 0.056 0.000 0.901 84 Q HN 0.408 nan 8.270 nan 0.000 0.429 85 L N -0.002 120.851 121.223 -0.616 0.000 1.994 85 L HA -0.196 4.151 4.340 0.011 0.000 0.208 85 L C 2.140 178.657 176.870 -0.588 0.000 1.071 85 L CA 1.100 55.321 54.840 -1.032 0.000 0.745 85 L CB -0.234 41.552 42.059 -0.454 0.000 0.892 85 L HN 0.048 nan 8.230 nan 0.000 0.431 86 V N 0.433 120.057 119.914 -0.484 0.000 2.392 86 V HA -0.313 3.814 4.120 0.011 0.000 0.249 86 V C 2.849 178.691 176.094 -0.420 0.000 1.059 86 V CA 1.700 63.666 62.300 -0.556 0.000 1.051 86 V CB -1.077 30.169 31.823 -0.962 0.000 0.658 86 V HN 0.640 nan 8.190 nan 0.000 0.455 87 A N -0.889 121.745 122.820 -0.309 0.000 1.877 87 A HA -0.291 4.036 4.320 0.011 0.000 0.216 87 A C 2.162 179.632 177.584 -0.190 0.000 1.186 87 A CA 2.202 54.124 52.037 -0.192 0.000 0.620 87 A CB -0.838 18.104 19.000 -0.097 0.000 0.822 87 A HN 0.644 nan 8.150 nan 0.000 0.443 88 Y N -0.948 119.109 120.300 -0.405 0.000 2.128 88 Y HA -0.273 4.283 4.550 0.009 0.000 0.284 88 Y C 2.056 177.741 175.900 -0.358 0.000 1.154 88 Y CA 2.099 59.969 58.100 -0.383 0.000 1.149 88 Y CB -0.414 37.642 38.460 -0.674 0.000 0.976 88 Y HN 0.401 nan 8.280 nan 0.000 0.505 89 Y N -0.877 119.345 120.300 -0.131 0.000 2.616 89 Y HA -0.100 4.457 4.550 0.012 0.000 0.296 89 Y C 2.328 178.052 175.900 -0.293 0.000 1.154 89 Y CA 0.792 58.771 58.100 -0.201 0.000 1.325 89 Y CB -0.022 38.301 38.460 -0.228 0.000 1.007 89 Y HN 0.065 nan 8.280 nan 0.000 0.542 90 S N -0.776 114.790 115.700 -0.222 0.000 2.528 90 S HA -0.013 4.464 4.470 0.011 0.000 0.219 90 S C 1.711 176.184 174.600 -0.211 0.000 0.985 90 S CA 0.535 58.600 58.200 -0.225 0.000 0.914 90 S CB 0.099 63.168 63.200 -0.218 0.000 0.776 90 S HN 0.281 nan 8.310 nan 0.000 0.526 91 K N 0.431 120.660 120.400 -0.285 0.000 2.399 91 K HA 0.228 4.555 4.320 0.011 0.000 0.196 91 K C -0.144 176.100 176.600 -0.593 0.000 1.103 91 K CA 0.412 56.448 56.287 -0.418 0.000 0.986 91 K CB 0.425 32.620 32.500 -0.509 0.000 0.952 91 K HN 0.406 nan 8.250 nan 0.000 0.541 92 H N -0.805 118.017 119.070 -0.414 0.000 2.609 92 H HA 0.346 4.908 4.556 0.010 0.000 0.344 92 H C 0.377 175.625 175.328 -0.133 0.000 1.040 92 H CA -0.222 55.624 56.048 -0.337 0.000 1.216 92 H CB 2.327 31.749 29.762 -0.568 0.000 1.529 92 H HN -0.055 nan 8.280 nan 0.000 0.519 93 A N 2.868 125.688 122.820 -0.000 0.000 1.874 93 A HA -0.101 4.226 4.320 0.011 0.000 0.214 93 A C 0.743 178.380 177.584 0.089 0.000 1.189 93 A CA 1.353 53.383 52.037 -0.011 0.000 0.615 93 A CB -0.051 18.893 19.000 -0.093 0.000 0.830 93 A HN 0.903 nan 8.150 nan 0.000 0.443 94 D N -2.219 118.252 120.400 0.118 0.000 3.927 94 D HA -0.215 4.432 4.640 0.011 0.000 0.142 94 D C 1.212 177.559 176.300 0.078 0.000 0.830 94 D CA 2.279 56.368 54.000 0.149 0.000 1.091 94 D CB -1.531 39.455 40.800 0.311 0.000 0.495 94 D HN 0.546 nan 8.370 nan 0.000 0.489 95 G N 0.216 109.053 108.800 0.060 0.000 3.042 95 G HA2 0.373 4.339 3.960 0.011 0.000 0.212 95 G HA3 0.373 4.339 3.960 0.011 0.000 0.212 95 G C 0.720 175.600 174.900 -0.033 0.000 1.166 95 G CA -0.031 45.084 45.100 0.026 0.000 0.767 95 G HN 0.303 nan 8.290 nan 0.000 0.546 96 L N 0.450 121.578 121.223 -0.160 0.000 2.453 96 L HA 0.115 4.461 4.340 0.011 0.000 0.261 96 L C 2.346 179.208 176.870 -0.014 0.000 1.179 96 L CA -0.909 53.756 54.840 -0.291 0.000 0.813 96 L CB 1.036 42.840 42.059 -0.426 0.000 1.110 96 L HN 0.272 nan 8.230 nan 0.000 0.466 97 C N -1.282 118.095 119.300 0.128 0.000 2.419 97 C HA -0.007 4.460 4.460 0.011 0.000 0.281 97 C C 0.889 175.976 174.990 0.161 0.000 1.336 97 C CA 0.231 59.344 59.018 0.159 0.000 1.770 97 C CB -1.160 26.699 27.740 0.197 0.000 1.929 97 C HN 0.846 nan 8.230 nan 0.000 0.509 98 H N 0.460 119.530 119.070 0.001 0.000 3.024 98 H HA 0.332 4.894 4.556 0.011 0.000 0.324 98 H C -0.865 174.433 175.328 -0.050 0.000 1.347 98 H CA -0.467 55.576 56.048 -0.008 0.000 1.182 98 H CB 1.333 31.105 29.762 0.016 0.000 1.889 98 H HN 0.474 nan 8.280 nan 0.000 0.528 99 R N 2.960 123.282 120.500 -0.296 0.000 2.694 99 R HA 0.286 4.632 4.340 0.011 0.000 0.268 99 R C -0.290 176.024 176.300 0.023 0.000 1.061 99 R CA -0.508 55.512 56.100 -0.133 0.000 1.133 99 R CB 0.545 30.722 30.300 -0.204 0.000 1.020 99 R HN 0.260 nan 8.270 nan 0.000 0.475 100 L N 2.879 124.020 121.223 -0.138 0.000 2.455 100 L HA 0.038 4.385 4.340 0.011 0.000 0.272 100 L C 1.358 178.177 176.870 -0.085 0.000 1.174 100 L CA 0.116 54.792 54.840 -0.273 0.000 0.869 100 L CB 0.916 42.459 42.059 -0.859 0.000 1.130 100 L HN 1.053 nan 8.230 nan 0.000 0.474 101 T N -1.506 113.108 114.554 0.099 0.000 3.571 101 T HA 0.157 4.513 4.350 0.011 0.000 0.217 101 T C 0.661 175.508 174.700 0.245 0.000 0.925 101 T CA -0.036 62.148 62.100 0.142 0.000 1.376 101 T CB 0.544 69.484 68.868 0.119 0.000 1.375 101 T HN 0.461 nan 8.240 nan 0.000 0.404 102 T N 1.599 116.313 114.554 0.268 0.000 2.908 102 T HA 0.660 5.017 4.350 0.011 0.000 0.290 102 T C -0.794 173.945 174.700 0.065 0.000 1.034 102 T CA -0.490 61.734 62.100 0.206 0.000 1.010 102 T CB 2.413 71.341 68.868 0.099 0.000 1.068 102 T HN 0.438 nan 8.240 nan 0.000 0.481 103 V N 2.041 121.904 119.914 -0.086 0.000 2.763 103 V HA 0.137 4.263 4.120 0.011 0.000 0.306 103 V C 0.686 176.705 176.094 -0.127 0.000 1.059 103 V CA -0.425 61.682 62.300 -0.320 0.000 1.138 103 V CB 0.283 32.063 31.823 -0.073 0.000 0.940 103 V HN 1.122 nan 8.190 nan 0.000 0.489 104 C N 9.133 128.325 119.300 -0.180 0.000 2.653 104 C HA 0.417 4.883 4.460 0.011 0.000 0.421 104 C C -1.866 173.218 174.990 0.156 0.000 1.334 104 C CA -1.141 57.858 59.018 -0.032 0.000 1.885 104 C CB -0.020 27.640 27.740 -0.134 0.000 2.645 104 C HN 0.894 nan 8.230 nan 0.000 0.601 105 P HA 0.340 nan 4.420 nan 0.000 0.276 105 P C -0.334 177.035 177.300 0.116 0.000 1.244 105 P CA -0.022 63.131 63.100 0.089 0.000 0.801 105 P CB 0.824 32.552 31.700 0.047 0.000 1.006 106 T N 0.000 114.594 114.554 0.066 0.000 3.816 106 T HA 0.000 4.357 4.350 0.011 0.000 0.228 106 T CA 0.000 62.131 62.100 0.051 0.000 1.349 106 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658