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 1o49_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 0.000 174.496 174.600 -0.173 0.000 1.055 1 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 2 I N 2.560 122.982 120.570 -0.248 0.000 2.361 2 I HA -0.120 4.057 4.170 0.012 0.000 0.251 2 I C 1.837 177.708 176.117 -0.410 0.000 1.133 2 I CA 1.440 62.467 61.300 -0.455 0.000 1.413 2 I CB -0.363 37.240 38.000 -0.662 0.000 1.073 2 I HN 0.618 nan 8.210 nan 0.000 0.424 3 Q N 1.790 121.461 119.800 -0.215 0.000 2.248 3 Q HA -0.110 4.237 4.340 0.012 0.000 0.208 3 Q C 2.286 178.269 176.000 -0.028 0.000 0.984 3 Q CA 2.301 58.120 55.803 0.026 0.000 0.875 3 Q CB -0.558 28.207 28.738 0.044 0.000 0.910 3 Q HN 0.770 nan 8.270 nan 0.000 0.433 4 A N 0.034 122.782 122.820 -0.120 0.000 2.119 4 A HA -0.037 4.290 4.320 0.012 0.000 0.216 4 A C 0.334 177.784 177.584 -0.222 0.000 1.152 4 A CA 0.230 52.185 52.037 -0.135 0.000 0.708 4 A CB 0.064 18.994 19.000 -0.118 0.000 0.805 4 A HN 0.078 nan 8.150 nan 0.000 0.460 5 E N 1.155 121.129 120.200 -0.376 0.000 2.316 5 E HA 0.035 4.392 4.350 0.012 0.000 0.275 5 E C 0.860 177.153 176.600 -0.511 0.000 1.029 5 E CA -0.049 55.941 56.400 -0.684 0.000 0.871 5 E CB 0.629 29.414 29.700 -1.525 0.000 1.022 5 E HN 0.624 nan 8.360 nan 0.000 0.418 6 E N 4.874 124.828 120.200 -0.411 0.000 2.204 6 E HA -0.183 4.174 4.350 0.012 0.000 0.195 6 E C 1.200 177.815 176.600 0.025 0.000 0.990 6 E CA 1.054 57.354 56.400 -0.168 0.000 0.821 6 E CB -0.219 29.444 29.700 -0.060 0.000 0.750 6 E HN 0.757 nan 8.360 nan 0.000 0.477 7 W N -0.131 121.265 121.300 0.161 0.000 3.256 7 W HA 0.182 4.847 4.660 0.009 0.000 0.269 7 W C -0.031 176.693 176.519 0.340 0.000 1.310 7 W CA -0.933 56.503 57.345 0.152 0.000 1.673 7 W CB -0.773 28.678 29.460 -0.015 0.000 1.115 7 W HN -0.174 nan 8.180 nan 0.000 0.686 8 Y N 1.778 122.216 120.300 0.230 0.000 2.425 8 Y HA 0.253 4.811 4.550 0.014 0.000 0.347 8 Y C -0.049 176.085 175.900 0.389 0.000 0.976 8 Y CA -1.728 56.541 58.100 0.280 0.000 1.190 8 Y CB 0.110 38.522 38.460 -0.079 0.000 1.136 8 Y HN -0.193 nan 8.280 nan 0.000 0.517 9 F N 3.785 123.469 119.950 -0.444 0.000 2.727 9 F HA 0.283 4.816 4.527 0.010 0.000 0.302 9 F C 1.644 177.142 175.800 -0.504 0.000 1.097 9 F CA -0.008 57.782 58.000 -0.351 0.000 1.330 9 F CB -0.315 38.594 39.000 -0.151 0.000 1.084 9 F HN 0.830 nan 8.300 nan 0.000 0.578 10 G N 0.817 109.029 108.800 -0.979 0.000 2.622 10 G HA2 -0.410 3.557 3.960 0.012 0.000 0.307 10 G HA3 -0.410 3.557 3.960 0.012 0.000 0.307 10 G C 0.676 175.506 174.900 -0.116 0.000 1.226 10 G CA 0.215 44.963 45.100 -0.587 0.000 0.997 10 G HN 0.290 nan 8.290 nan 0.000 0.551 11 K N 1.692 122.080 120.400 -0.020 0.000 2.307 11 K HA 0.451 4.778 4.320 0.012 0.000 0.240 11 K C 0.551 177.166 176.600 0.024 0.000 1.214 11 K CA -0.081 56.222 56.287 0.026 0.000 1.149 11 K CB -0.946 31.577 32.500 0.038 0.000 1.668 11 K HN 0.566 nan 8.250 nan 0.000 0.314 12 I N -1.142 119.450 120.570 0.038 0.000 2.797 12 I HA 0.464 4.641 4.170 0.012 0.000 0.307 12 I C 0.260 176.397 176.117 0.035 0.000 1.033 12 I CA -0.945 60.385 61.300 0.049 0.000 1.071 12 I CB 1.823 39.879 38.000 0.094 0.000 1.255 12 I HN 0.100 nan 8.210 nan 0.000 0.445 13 T N 0.220 114.788 114.554 0.023 0.000 2.816 13 T HA 0.278 4.635 4.350 0.012 0.000 0.282 13 T C 1.015 175.707 174.700 -0.013 0.000 0.993 13 T CA -0.365 61.735 62.100 0.000 0.000 0.994 13 T CB 1.396 70.261 68.868 -0.005 0.000 1.025 13 T HN 0.908 nan 8.240 nan 0.000 0.529 14 R N 0.264 120.726 120.500 -0.063 0.000 2.081 14 R HA -0.112 4.235 4.340 0.012 0.000 0.235 14 R C 2.575 178.849 176.300 -0.044 0.000 1.131 14 R CA 1.399 57.418 56.100 -0.135 0.000 0.960 14 R CB -0.303 29.842 30.300 -0.259 0.000 0.856 14 R HN 0.796 nan 8.270 nan 0.000 0.436 15 R N 0.291 120.777 120.500 -0.024 0.000 2.091 15 R HA -0.202 4.145 4.340 0.012 0.000 0.238 15 R C 2.135 178.452 176.300 0.029 0.000 1.136 15 R CA 2.063 58.168 56.100 0.008 0.000 0.959 15 R CB -0.226 30.075 30.300 0.002 0.000 0.856 15 R HN 0.226 nan 8.270 nan 0.000 0.437 16 E N 0.497 120.714 120.200 0.028 0.000 2.077 16 E HA -0.163 4.194 4.350 0.012 0.000 0.193 16 E C 1.854 178.486 176.600 0.054 0.000 0.989 16 E CA 2.022 58.448 56.400 0.043 0.000 0.800 16 E CB -0.187 29.542 29.700 0.048 0.000 0.746 16 E HN 0.422 nan 8.360 nan 0.000 0.452 17 S N 0.009 115.742 115.700 0.055 0.000 2.383 17 S HA -0.239 4.238 4.470 0.012 0.000 0.229 17 S C 1.895 176.531 174.600 0.061 0.000 1.030 17 S CA 1.447 59.677 58.200 0.050 0.000 1.002 17 S CB -0.489 62.758 63.200 0.078 0.000 0.829 17 S HN 0.405 nan 8.310 nan 0.000 0.467 18 E N 0.960 121.215 120.200 0.093 0.000 2.072 18 E HA -0.075 4.282 4.350 0.012 0.000 0.191 18 E C 2.402 179.028 176.600 0.044 0.000 0.985 18 E CA 0.805 57.250 56.400 0.076 0.000 0.801 18 E CB -0.201 29.558 29.700 0.098 0.000 0.750 18 E HN 0.543 nan 8.360 nan 0.000 0.452 19 R N 0.887 121.412 120.500 0.042 0.000 2.081 19 R HA -0.134 4.213 4.340 0.012 0.000 0.235 19 R C 2.248 178.568 176.300 0.034 0.000 1.131 19 R CA 1.051 57.171 56.100 0.035 0.000 0.960 19 R CB -0.115 30.206 30.300 0.034 0.000 0.856 19 R HN 0.176 nan 8.270 nan 0.000 0.436 20 L N 0.278 121.525 121.223 0.039 0.000 2.109 20 L HA -0.123 4.224 4.340 0.012 0.000 0.207 20 L C 2.235 179.115 176.870 0.017 0.000 1.086 20 L CA 0.866 55.730 54.840 0.041 0.000 0.760 20 L CB -0.192 41.906 42.059 0.066 0.000 0.910 20 L HN 0.231 nan 8.230 nan 0.000 0.437 21 L N -0.589 120.636 121.223 0.002 0.000 2.313 21 L HA -0.066 4.281 4.340 0.012 0.000 0.214 21 L C 1.332 178.207 176.870 0.008 0.000 1.119 21 L CA 0.370 55.205 54.840 -0.009 0.000 0.809 21 L CB -0.022 42.021 42.059 -0.027 0.000 0.933 21 L HN 0.217 nan 8.230 nan 0.000 0.449 22 L N 0.985 122.218 121.223 0.017 0.000 2.955 22 L HA 0.109 4.456 4.340 0.012 0.000 0.238 22 L C 0.243 177.129 176.870 0.027 0.000 1.359 22 L CA -0.237 54.619 54.840 0.026 0.000 1.214 22 L CB -0.736 41.339 42.059 0.027 0.000 1.600 22 L HN 0.188 nan 8.230 nan 0.000 0.442 23 N N 0.684 119.396 118.700 0.021 0.000 2.419 23 N HA 0.233 4.980 4.740 0.012 0.000 0.277 23 N C 0.891 176.408 175.510 0.011 0.000 1.006 23 N CA 0.104 53.164 53.050 0.016 0.000 0.923 23 N CB 2.054 40.548 38.487 0.012 0.000 1.140 23 N HN 0.193 nan 8.380 nan 0.000 0.488 24 A N 3.810 126.637 122.820 0.011 0.000 2.032 24 A HA -0.159 4.168 4.320 0.012 0.000 0.221 24 A C 1.572 179.136 177.584 -0.033 0.000 1.165 24 A CA 1.435 53.472 52.037 -0.001 0.000 0.645 24 A CB -0.359 18.643 19.000 0.002 0.000 0.807 24 A HN 0.872 nan 8.150 nan 0.000 0.453 25 E N 0.085 120.270 120.200 -0.025 0.000 2.482 25 E HA -0.044 4.313 4.350 0.012 0.000 0.196 25 E C -0.359 176.217 176.600 -0.041 0.000 1.047 25 E CA -0.206 56.173 56.400 -0.035 0.000 0.869 25 E CB -0.042 29.645 29.700 -0.021 0.000 0.836 25 E HN 0.502 nan 8.360 nan 0.000 0.520 26 N N 2.396 121.076 118.700 -0.034 0.000 2.444 26 N HA 0.129 4.876 4.740 0.012 0.000 0.271 26 N C -2.209 173.265 175.510 -0.061 0.000 1.069 26 N CA -1.162 51.868 53.050 -0.033 0.000 0.965 26 N CB 0.868 39.346 38.487 -0.015 0.000 1.092 26 N HN 0.026 nan 8.380 nan 0.000 0.476 27 P HA 0.253 nan 4.420 nan 0.000 0.279 27 P C -0.251 176.973 177.300 -0.126 0.000 1.276 27 P CA -0.536 62.494 63.100 -0.116 0.000 0.801 27 P CB 1.276 32.918 31.700 -0.098 0.000 1.127 28 R N -0.602 119.766 120.500 -0.219 0.000 2.640 28 R HA 0.295 4.642 4.340 0.012 0.000 0.270 28 R C 1.264 177.320 176.300 -0.407 0.000 1.024 28 R CA 1.209 57.096 56.100 -0.354 0.000 1.085 28 R CB -0.735 29.178 30.300 -0.645 0.000 0.963 28 R HN 0.919 nan 8.270 nan 0.000 0.426 29 G N 1.784 110.499 108.800 -0.142 0.000 2.175 29 G HA2 -0.280 3.687 3.960 0.012 0.000 0.244 29 G HA3 -0.280 3.687 3.960 0.012 0.000 0.244 29 G C 0.257 175.265 174.900 0.179 0.000 0.982 29 G CA 0.194 45.348 45.100 0.090 0.000 0.641 29 G HN 0.599 nan 8.290 nan 0.000 0.527 30 T N 1.454 116.068 114.554 0.100 0.000 2.928 30 T HA 0.485 4.842 4.350 0.012 0.000 0.305 30 T C -0.003 174.802 174.700 0.176 0.000 1.035 30 T CA 1.131 63.297 62.100 0.111 0.000 1.145 30 T CB 0.399 69.275 68.868 0.015 0.000 0.963 30 T HN 1.151 nan 8.240 nan 0.000 0.545 31 F N 2.203 122.125 119.950 -0.047 0.000 2.685 31 F HA 0.822 5.355 4.527 0.010 0.000 0.315 31 F C -1.932 173.787 175.800 -0.134 0.000 1.126 31 F CA -1.817 56.135 58.000 -0.081 0.000 0.950 31 F CB 1.225 40.181 39.000 -0.074 0.000 1.360 31 F HN 0.484 nan 8.300 nan 0.000 0.469 32 L N 0.099 121.237 121.223 -0.142 0.000 2.582 32 L HA 0.871 5.218 4.340 0.012 0.000 0.257 32 L C -2.017 174.893 176.870 0.066 0.000 0.974 32 L CA -1.036 53.596 54.840 -0.346 0.000 0.851 32 L CB 1.611 43.071 42.059 -0.998 0.000 1.424 32 L HN 0.623 nan 8.230 nan 0.000 0.412 33 V N 1.817 121.880 119.914 0.248 0.000 2.495 33 V HA 0.855 4.982 4.120 0.012 0.000 0.298 33 V C -0.141 176.141 176.094 0.312 0.000 1.031 33 V CA -0.364 62.159 62.300 0.373 0.000 0.871 33 V CB 1.679 33.850 31.823 0.580 0.000 0.988 33 V HN 1.025 nan 8.190 nan 0.000 0.432 34 R N 2.440 123.121 120.500 0.303 0.000 2.855 34 R HA 0.669 5.016 4.340 0.012 0.000 0.266 34 R C -0.893 175.638 176.300 0.384 0.000 1.034 34 R CA -0.996 55.232 56.100 0.213 0.000 0.944 34 R CB 1.924 32.290 30.300 0.110 0.000 1.219 34 R HN 0.535 nan 8.270 nan 0.000 0.474 35 E N 1.043 121.421 120.200 0.296 0.000 2.392 35 E HA 0.026 4.383 4.350 0.012 0.000 0.264 35 E C -0.399 176.272 176.600 0.119 0.000 1.024 35 E CA -0.090 56.450 56.400 0.234 0.000 0.903 35 E CB 1.175 30.963 29.700 0.146 0.000 0.963 35 E HN 0.475 nan 8.360 nan 0.000 0.432 36 S N 1.785 117.516 115.700 0.052 0.000 2.562 36 S HA -0.037 4.440 4.470 0.012 0.000 0.281 36 S C 0.916 175.516 174.600 0.000 0.000 1.333 36 S CA -0.153 58.059 58.200 0.021 0.000 1.052 36 S CB 0.638 63.832 63.200 -0.010 0.000 0.884 36 S HN 0.478 nan 8.310 nan 0.000 0.506 37 E N 1.870 122.063 120.200 -0.012 0.000 2.150 37 E HA -0.079 4.278 4.350 0.012 0.000 0.193 37 E C 1.255 177.845 176.600 -0.018 0.000 0.985 37 E CA 1.508 57.899 56.400 -0.016 0.000 0.814 37 E CB 0.033 29.714 29.700 -0.031 0.000 0.752 37 E HN 0.909 nan 8.360 nan 0.000 0.466 38 T N -2.780 111.761 114.554 -0.022 0.000 3.111 38 T HA 0.151 4.508 4.350 0.012 0.000 0.284 38 T C 0.196 174.883 174.700 -0.022 0.000 0.983 38 T CA -0.447 61.641 62.100 -0.020 0.000 0.900 38 T CB 0.779 69.635 68.868 -0.020 0.000 1.132 38 T HN -0.213 nan 8.240 nan 0.000 0.531 39 T N 4.171 118.707 114.554 -0.029 0.000 2.864 39 T HA 0.429 4.786 4.350 0.012 0.000 0.299 39 T C -0.406 174.259 174.700 -0.058 0.000 1.011 39 T CA -1.032 61.045 62.100 -0.037 0.000 0.975 39 T CB 1.520 70.366 68.868 -0.036 0.000 0.962 39 T HN 0.318 nan 8.240 nan 0.000 0.448 40 K N 1.959 122.329 120.400 -0.051 0.000 2.484 40 K HA 0.211 4.538 4.320 0.012 0.000 0.280 40 K C 1.132 177.674 176.600 -0.097 0.000 1.013 40 K CA 0.623 56.873 56.287 -0.061 0.000 1.029 40 K CB -0.420 32.058 32.500 -0.037 0.000 0.902 40 K HN 0.905 nan 8.250 nan 0.000 0.481 41 G N 1.016 109.730 108.800 -0.143 0.000 2.189 41 G HA2 -0.283 3.684 3.960 0.012 0.000 0.267 41 G HA3 -0.283 3.684 3.960 0.012 0.000 0.267 41 G C 0.248 174.953 174.900 -0.325 0.000 0.975 41 G CA 0.532 45.508 45.100 -0.206 0.000 0.644 41 G HN 1.136 nan 8.290 nan 0.000 0.537 42 A N -1.015 121.620 122.820 -0.307 0.000 2.299 42 A HA 0.935 5.262 4.320 0.012 0.000 0.332 42 A C -0.488 176.883 177.584 -0.355 0.000 1.131 42 A CA -0.676 51.212 52.037 -0.248 0.000 0.844 42 A CB 1.148 20.090 19.000 -0.096 0.000 1.251 42 A HN 0.650 nan 8.150 nan 0.000 0.486 43 Y N -1.503 118.872 120.300 0.125 0.000 2.662 43 Y HA 0.590 5.148 4.550 0.012 0.000 0.335 43 Y C 0.033 176.020 175.900 0.145 0.000 1.066 43 Y CA -0.725 57.481 58.100 0.178 0.000 1.116 43 Y CB 2.080 40.692 38.460 0.254 0.000 1.308 43 Y HN 0.689 nan 8.280 nan 0.000 0.502 44 C N 1.855 121.362 119.300 0.345 0.000 2.547 44 C HA 0.567 5.034 4.460 0.012 0.000 0.313 44 C C -0.987 174.160 174.990 0.262 0.000 1.191 44 C CA -0.847 58.319 59.018 0.245 0.000 1.474 44 C CB 1.089 28.932 27.740 0.171 0.000 2.081 44 C HN 0.607 nan 8.230 nan 0.000 0.476 45 L N 3.238 124.604 121.223 0.239 0.000 2.262 45 L HA 0.559 4.906 4.340 0.012 0.000 0.288 45 L C -0.109 176.896 176.870 0.224 0.000 1.035 45 L CA 0.651 55.619 54.840 0.215 0.000 0.820 45 L CB 0.836 42.981 42.059 0.142 0.000 1.204 45 L HN 0.709 nan 8.230 nan 0.000 0.424 46 S N 4.117 119.923 115.700 0.177 0.000 2.442 46 S HA 0.781 5.258 4.470 0.012 0.000 0.297 46 S C -0.628 174.009 174.600 0.061 0.000 1.131 46 S CA -0.551 57.698 58.200 0.080 0.000 1.092 46 S CB 1.418 64.692 63.200 0.124 0.000 0.998 46 S HN 0.446 nan 8.310 nan 0.000 0.478 47 V N 2.879 122.796 119.914 0.005 0.000 2.709 47 V HA 0.563 4.690 4.120 0.012 0.000 0.308 47 V C 0.117 176.222 176.094 0.019 0.000 1.062 47 V CA -0.992 61.360 62.300 0.087 0.000 0.901 47 V CB 2.090 34.028 31.823 0.192 0.000 1.003 47 V HN 0.917 nan 8.190 nan 0.000 0.425 48 S N 2.205 117.928 115.700 0.038 0.000 2.586 48 S HA 0.716 5.193 4.470 0.012 0.000 0.274 48 S C -0.769 173.852 174.600 0.036 0.000 1.281 48 S CA -0.336 57.874 58.200 0.017 0.000 1.035 48 S CB 1.834 65.043 63.200 0.014 0.000 0.962 48 S HN 0.824 nan 8.310 nan 0.000 0.512 49 D N -0.242 120.186 120.400 0.047 0.000 2.579 49 D HA 0.693 5.340 4.640 0.012 0.000 0.257 49 D C -1.835 174.550 176.300 0.142 0.000 1.176 49 D CA -0.620 53.425 54.000 0.075 0.000 0.914 49 D CB 1.770 42.609 40.800 0.066 0.000 1.431 49 D HN 0.519 nan 8.370 nan 0.000 0.454 50 F N 1.267 121.202 119.950 -0.025 0.000 2.635 50 F HA 0.444 4.977 4.527 0.011 0.000 0.314 50 F C -1.905 173.893 175.800 -0.002 0.000 1.119 50 F CA -0.504 57.485 58.000 -0.019 0.000 1.000 50 F CB 1.445 40.424 39.000 -0.035 0.000 1.278 50 F HN 0.375 nan 8.300 nan 0.000 0.446 51 D N 2.617 122.623 120.400 -0.656 0.000 2.615 51 D HA 0.289 4.936 4.640 0.012 0.000 0.267 51 D C -0.612 175.317 176.300 -0.619 0.000 1.236 51 D CA -0.689 53.076 54.000 -0.393 0.000 0.839 51 D CB 0.758 41.481 40.800 -0.128 0.000 1.380 51 D HN 0.255 nan 8.370 nan 0.000 0.433 52 N N -0.160 118.372 118.700 -0.279 0.000 2.331 52 N HA -0.005 4.742 4.740 0.012 0.000 0.180 52 N C 1.599 176.997 175.510 -0.187 0.000 1.019 52 N CA 1.302 54.224 53.050 -0.212 0.000 0.881 52 N CB -0.421 38.035 38.487 -0.053 0.000 0.972 52 N HN 0.580 nan 8.380 nan 0.000 0.435 53 A N 1.584 124.311 122.820 -0.155 0.000 1.835 53 A HA -0.102 4.224 4.320 0.012 0.000 0.215 53 A C 1.934 179.435 177.584 -0.138 0.000 1.199 53 A CA 1.437 53.406 52.037 -0.113 0.000 0.615 53 A CB -0.279 18.675 19.000 -0.077 0.000 0.838 53 A HN 0.220 nan 8.150 nan 0.000 0.444 54 K N -0.981 119.312 120.400 -0.178 0.000 2.393 54 K HA 0.318 4.645 4.320 0.012 0.000 0.193 54 K C 1.101 177.564 176.600 -0.228 0.000 1.026 54 K CA 0.366 56.555 56.287 -0.164 0.000 1.064 54 K CB 0.051 32.477 32.500 -0.124 0.000 0.833 54 K HN 0.687 nan 8.250 nan 0.000 0.521 55 G N 2.129 110.675 108.800 -0.422 0.000 2.575 55 G HA2 -0.312 3.655 3.960 0.012 0.000 0.267 55 G HA3 -0.312 3.655 3.960 0.012 0.000 0.267 55 G C -0.618 174.015 174.900 -0.445 0.000 1.264 55 G CA -0.318 44.453 45.100 -0.547 0.000 0.935 55 G HN 0.203 nan 8.290 nan 0.000 0.568 56 L N 2.249 123.454 121.223 -0.030 0.000 2.410 56 L HA 0.594 4.941 4.340 0.012 0.000 0.273 56 L C 0.554 177.443 176.870 0.033 0.000 1.144 56 L CA 0.582 55.523 54.840 0.168 0.000 0.863 56 L CB -0.139 42.055 42.059 0.226 0.000 1.140 56 L HN 1.177 nan 8.230 nan 0.000 0.463 57 N N 2.693 121.404 118.700 0.018 0.000 2.934 57 N HA 0.746 5.493 4.740 0.012 0.000 0.253 57 N C -1.901 173.589 175.510 -0.033 0.000 1.466 57 N CA -1.065 51.974 53.050 -0.018 0.000 0.858 57 N CB 1.634 40.094 38.487 -0.045 0.000 1.459 57 N HN 0.195 nan 8.380 nan 0.000 0.532 58 V N -0.152 119.716 119.914 -0.077 0.000 2.735 58 V HA 0.588 4.715 4.120 0.012 0.000 0.310 58 V C -0.763 175.150 176.094 -0.303 0.000 1.061 58 V CA -0.714 61.481 62.300 -0.175 0.000 0.913 58 V CB 1.742 33.452 31.823 -0.187 0.000 1.005 58 V HN 0.609 nan 8.190 nan 0.000 0.428 59 K N 2.689 122.858 120.400 -0.384 0.000 2.324 59 K HA 0.584 4.911 4.320 0.012 0.000 0.253 59 K C -1.108 175.051 176.600 -0.735 0.000 0.932 59 K CA -0.633 55.361 56.287 -0.489 0.000 0.799 59 K CB 1.762 34.052 32.500 -0.351 0.000 1.154 59 K HN 0.723 nan 8.250 nan 0.000 0.425 60 H N 2.470 121.272 119.070 -0.447 0.000 2.539 60 H HA 0.303 4.865 4.556 0.011 0.000 0.332 60 H C -0.790 174.239 175.328 -0.500 0.000 1.031 60 H CA -0.424 55.429 56.048 -0.325 0.000 1.206 60 H CB 0.979 30.652 29.762 -0.148 0.000 1.446 60 H HN 0.434 nan 8.280 nan 0.000 0.496 61 Y N 1.307 121.656 120.300 0.082 0.000 2.335 61 Y HA 0.186 4.743 4.550 0.012 0.000 0.338 61 Y C 0.680 176.616 175.900 0.060 0.000 0.977 61 Y CA -0.830 57.291 58.100 0.035 0.000 1.114 61 Y CB 1.771 40.205 38.460 -0.044 0.000 1.182 61 Y HN 0.428 nan 8.280 nan 0.000 0.463 62 K N 3.858 124.361 120.400 0.172 0.000 2.276 62 K HA 0.468 4.795 4.320 0.012 0.000 0.283 62 K C -1.119 175.558 176.600 0.127 0.000 1.044 62 K CA -0.066 56.298 56.287 0.129 0.000 0.944 62 K CB 0.428 32.976 32.500 0.080 0.000 1.012 62 K HN 0.687 nan 8.250 nan 0.000 0.472 63 I N 5.395 126.054 120.570 0.148 0.000 2.354 63 I HA 0.311 4.488 4.170 0.012 0.000 0.292 63 I C -0.132 176.014 176.117 0.049 0.000 0.989 63 I CA -1.157 60.226 61.300 0.138 0.000 1.188 63 I CB 1.341 39.510 38.000 0.281 0.000 1.342 63 I HN 0.510 nan 8.210 nan 0.000 0.457 64 R N 4.388 124.744 120.500 -0.240 0.000 2.486 64 R HA 0.499 4.846 4.340 0.012 0.000 0.286 64 R C -0.493 175.547 176.300 -0.433 0.000 0.999 64 R CA -1.120 54.716 56.100 -0.439 0.000 0.993 64 R CB 0.777 30.566 30.300 -0.851 0.000 1.084 64 R HN 0.313 nan 8.270 nan 0.000 0.487 65 K N 2.522 122.738 120.400 -0.306 0.000 2.502 65 K HA 0.358 4.685 4.320 0.012 0.000 0.254 65 K C -0.917 175.521 176.600 -0.270 0.000 0.947 65 K CA -0.264 55.774 56.287 -0.416 0.000 0.834 65 K CB 0.679 32.986 32.500 -0.321 0.000 1.112 65 K HN 0.533 nan 8.250 nan 0.000 0.427 66 L N 3.769 124.865 121.223 -0.212 0.000 2.417 66 L HA 0.193 4.540 4.340 0.012 0.000 0.268 66 L C 0.761 177.574 176.870 -0.095 0.000 1.158 66 L CA -0.148 54.652 54.840 -0.066 0.000 0.819 66 L CB 0.828 42.904 42.059 0.029 0.000 1.112 66 L HN 0.797 nan 8.230 nan 0.000 0.458 67 D N -0.148 120.223 120.400 -0.048 0.000 2.219 67 D HA -0.119 4.528 4.640 0.012 0.000 0.205 67 D C 1.609 177.893 176.300 -0.027 0.000 0.970 67 D CA 0.951 54.929 54.000 -0.037 0.000 0.851 67 D CB 0.349 41.138 40.800 -0.020 0.000 0.943 67 D HN 0.473 nan 8.370 nan 0.000 0.488 68 S N -1.120 114.567 115.700 -0.021 0.000 2.607 68 S HA 0.186 4.663 4.470 0.012 0.000 0.224 68 S C 1.626 176.219 174.600 -0.013 0.000 0.969 68 S CA 0.578 58.771 58.200 -0.011 0.000 0.927 68 S CB 0.364 63.560 63.200 -0.007 0.000 0.772 68 S HN 0.493 nan 8.310 nan 0.000 0.533 69 G N 0.800 109.576 108.800 -0.040 0.000 2.254 69 G HA2 -0.167 3.800 3.960 0.012 0.000 0.225 69 G HA3 -0.167 3.800 3.960 0.012 0.000 0.225 69 G C 0.295 175.158 174.900 -0.062 0.000 1.003 69 G CA -0.361 44.716 45.100 -0.038 0.000 0.622 69 G HN 0.818 nan 8.290 nan 0.000 0.507 70 G N -0.012 108.767 108.800 -0.034 0.000 2.395 70 G HA2 0.581 4.548 3.960 0.012 0.000 0.283 70 G HA3 0.581 4.548 3.960 0.012 0.000 0.283 70 G C -0.524 174.359 174.900 -0.027 0.000 1.178 70 G CA -0.577 44.555 45.100 0.053 0.000 0.837 70 G HN 0.246 nan 8.290 nan 0.000 0.518 71 F N 1.246 121.334 119.950 0.229 0.000 2.421 71 F HA 0.600 5.133 4.527 0.010 0.000 0.337 71 F C 0.102 176.118 175.800 0.361 0.000 1.105 71 F CA -0.282 57.846 58.000 0.214 0.000 1.049 71 F CB 1.607 40.733 39.000 0.209 0.000 1.139 71 F HN 0.612 nan 8.300 nan 0.000 0.479 72 Y N 0.416 120.915 120.300 0.332 0.000 2.641 72 Y HA 0.579 5.135 4.550 0.010 0.000 0.333 72 Y C -0.730 175.308 175.900 0.229 0.000 1.174 72 Y CA -1.429 56.846 58.100 0.292 0.000 1.057 72 Y CB 0.578 39.124 38.460 0.144 0.000 1.322 72 Y HN 0.409 nan 8.280 nan 0.000 0.457 73 I N 0.344 121.156 120.570 0.404 0.000 2.685 73 I HA 0.048 4.225 4.170 0.012 0.000 0.251 73 I C 0.726 177.068 176.117 0.375 0.000 1.102 73 I CA 0.910 62.358 61.300 0.247 0.000 1.442 73 I CB 0.527 38.555 38.000 0.048 0.000 1.194 73 I HN 0.744 nan 8.210 nan 0.000 0.448 74 T N -0.228 114.548 114.554 0.371 0.000 2.823 74 T HA 0.180 4.537 4.350 0.012 0.000 0.279 74 T C 1.140 175.873 174.700 0.054 0.000 0.998 74 T CA -0.275 61.965 62.100 0.233 0.000 0.994 74 T CB 1.377 70.320 68.868 0.125 0.000 0.960 74 T HN 0.270 nan 8.240 nan 0.000 0.448 75 S N 4.740 120.294 115.700 -0.244 0.000 2.442 75 S HA -0.092 4.385 4.470 0.012 0.000 0.236 75 S C 1.783 176.110 174.600 -0.456 0.000 1.007 75 S CA 0.505 58.207 58.200 -0.829 0.000 0.965 75 S CB -0.321 62.513 63.200 -0.609 0.000 0.773 75 S HN 0.803 nan 8.310 nan 0.000 0.504 76 R N 0.975 121.338 120.500 -0.227 0.000 2.189 76 R HA 0.057 4.404 4.340 0.012 0.000 0.223 76 R C 0.050 176.228 176.300 -0.204 0.000 1.092 76 R CA 1.087 57.081 56.100 -0.176 0.000 0.989 76 R CB -0.264 29.977 30.300 -0.098 0.000 0.876 76 R HN 0.340 nan 8.270 nan 0.000 0.457 77 T N 1.575 116.008 114.554 -0.201 0.000 3.064 77 T HA 0.259 4.616 4.350 0.012 0.000 0.367 77 T C -0.628 173.824 174.700 -0.414 0.000 1.202 77 T CA -0.490 61.419 62.100 -0.319 0.000 1.133 77 T CB 1.463 70.209 68.868 -0.203 0.000 1.074 77 T HN 0.051 nan 8.240 nan 0.000 0.519 78 Q N 1.844 121.295 119.800 -0.581 0.000 2.248 78 Q HA 0.764 5.111 4.340 0.012 0.000 0.263 78 Q C -1.113 174.297 176.000 -0.984 0.000 1.007 78 Q CA -0.909 54.622 55.803 -0.453 0.000 0.877 78 Q CB 1.961 30.586 28.738 -0.188 0.000 1.315 78 Q HN 0.490 nan 8.270 nan 0.000 0.454 79 F N -0.100 119.915 119.950 0.108 0.000 2.588 79 F HA 0.338 4.870 4.527 0.008 0.000 0.314 79 F C 0.917 176.851 175.800 0.222 0.000 1.069 79 F CA -0.975 57.085 58.000 0.100 0.000 0.931 79 F CB 1.222 40.260 39.000 0.062 0.000 1.260 79 F HN 0.402 nan 8.300 nan 0.000 0.465 80 N N 0.126 119.012 118.700 0.311 0.000 2.459 80 N HA -0.029 4.718 4.740 0.012 0.000 0.181 80 N C -0.116 175.616 175.510 0.371 0.000 1.046 80 N CA 0.648 53.867 53.050 0.281 0.000 0.904 80 N CB 0.090 38.675 38.487 0.163 0.000 0.964 80 N HN 0.598 nan 8.380 nan 0.000 0.444 81 S N -1.373 114.487 115.700 0.265 0.000 2.596 81 S HA 0.319 4.796 4.470 0.012 0.000 0.270 81 S C 0.429 174.727 174.600 -0.504 0.000 1.155 81 S CA -0.782 57.341 58.200 -0.129 0.000 0.827 81 S CB 1.378 64.545 63.200 -0.056 0.000 1.130 81 S HN -0.119 nan 8.310 nan 0.000 0.467 82 L N 1.173 121.749 121.223 -1.078 0.000 2.201 82 L HA 0.061 4.408 4.340 0.012 0.000 0.212 82 L C 2.387 179.118 176.870 -0.233 0.000 1.105 82 L CA 1.971 56.382 54.840 -0.716 0.000 0.775 82 L CB -1.294 40.350 42.059 -0.693 0.000 0.913 82 L HN 0.863 nan 8.230 nan 0.000 0.440 83 Q N -1.016 118.748 119.800 -0.060 0.000 2.079 83 Q HA -0.189 4.158 4.340 0.012 0.000 0.200 83 Q C 2.251 178.222 176.000 -0.048 0.000 0.974 83 Q CA 1.696 57.572 55.803 0.122 0.000 0.840 83 Q CB -0.237 28.594 28.738 0.155 0.000 0.898 83 Q HN 0.556 nan 8.270 nan 0.000 0.430 84 Q N -0.064 119.689 119.800 -0.077 0.000 2.167 84 Q HA -0.089 4.258 4.340 0.012 0.000 0.202 84 Q C 2.027 177.743 176.000 -0.474 0.000 0.970 84 Q CA 0.899 56.643 55.803 -0.099 0.000 0.855 84 Q CB -0.110 28.689 28.738 0.102 0.000 0.911 84 Q HN 0.382 nan 8.270 nan 0.000 0.438 85 L N -0.123 120.722 121.223 -0.631 0.000 2.027 85 L HA -0.174 4.173 4.340 0.012 0.000 0.206 85 L C 2.099 178.633 176.870 -0.560 0.000 1.074 85 L CA 0.962 55.167 54.840 -1.057 0.000 0.745 85 L CB -0.159 41.691 42.059 -0.349 0.000 0.898 85 L HN 0.039 nan 8.230 nan 0.000 0.433 86 V N 0.318 119.955 119.914 -0.461 0.000 2.343 86 V HA -0.299 3.828 4.120 0.012 0.000 0.247 86 V C 2.798 178.655 176.094 -0.395 0.000 1.051 86 V CA 1.734 63.707 62.300 -0.546 0.000 1.036 86 V CB -0.994 30.292 31.823 -0.894 0.000 0.654 86 V HN 0.618 nan 8.190 nan 0.000 0.451 87 A N -1.185 121.474 122.820 -0.267 0.000 1.930 87 A HA -0.247 4.080 4.320 0.012 0.000 0.217 87 A C 2.137 179.631 177.584 -0.150 0.000 1.175 87 A CA 1.935 53.878 52.037 -0.156 0.000 0.627 87 A CB -0.691 18.274 19.000 -0.059 0.000 0.815 87 A HN 0.676 nan 8.150 nan 0.000 0.443 88 Y N -1.081 118.982 120.300 -0.395 0.000 2.163 88 Y HA -0.212 4.344 4.550 0.010 0.000 0.288 88 Y C 1.931 177.650 175.900 -0.300 0.000 1.136 88 Y CA 1.858 59.736 58.100 -0.369 0.000 1.147 88 Y CB -0.346 37.700 38.460 -0.689 0.000 0.987 88 Y HN 0.358 nan 8.280 nan 0.000 0.509 89 Y N -0.371 119.868 120.300 -0.102 0.000 2.632 89 Y HA -0.090 4.467 4.550 0.012 0.000 0.301 89 Y C 2.303 178.036 175.900 -0.277 0.000 1.172 89 Y CA 0.782 58.776 58.100 -0.175 0.000 1.328 89 Y CB -0.018 38.319 38.460 -0.206 0.000 1.016 89 Y HN 0.102 nan 8.280 nan 0.000 0.529 90 S N -0.706 114.879 115.700 -0.192 0.000 2.496 90 S HA -0.024 4.452 4.470 0.012 0.000 0.224 90 S C 1.715 176.204 174.600 -0.186 0.000 0.996 90 S CA 0.582 58.666 58.200 -0.193 0.000 0.927 90 S CB 0.102 63.197 63.200 -0.175 0.000 0.774 90 S HN 0.334 nan 8.310 nan 0.000 0.524 91 K N 0.476 120.725 120.400 -0.253 0.000 2.399 91 K HA 0.207 4.534 4.320 0.012 0.000 0.196 91 K C -0.023 176.214 176.600 -0.604 0.000 1.117 91 K CA 0.431 56.475 56.287 -0.404 0.000 0.965 91 K CB 0.297 32.505 32.500 -0.488 0.000 0.983 91 K HN 0.459 nan 8.250 nan 0.000 0.531 92 H N -0.608 118.199 119.070 -0.438 0.000 2.489 92 H HA 0.392 4.955 4.556 0.011 0.000 0.343 92 H C 0.413 175.654 175.328 -0.146 0.000 1.086 92 H CA -0.268 55.567 56.048 -0.354 0.000 1.198 92 H CB 2.270 31.675 29.762 -0.595 0.000 1.490 92 H HN -0.035 nan 8.280 nan 0.000 0.504 93 A N 2.921 125.726 122.820 -0.025 0.000 1.898 93 A HA -0.093 4.234 4.320 0.012 0.000 0.214 93 A C 0.748 178.384 177.584 0.087 0.000 1.183 93 A CA 1.138 53.162 52.037 -0.023 0.000 0.622 93 A CB -0.089 18.847 19.000 -0.106 0.000 0.824 93 A HN 0.904 nan 8.150 nan 0.000 0.444 94 D N -1.986 118.487 120.400 0.120 0.000 3.740 94 D HA -0.222 4.425 4.640 0.012 0.000 0.147 94 D C 1.234 177.587 176.300 0.088 0.000 0.885 94 D CA 2.319 56.416 54.000 0.163 0.000 1.051 94 D CB -1.445 39.558 40.800 0.339 0.000 0.480 94 D HN 0.499 nan 8.370 nan 0.000 0.469 95 G N 0.057 108.901 108.800 0.074 0.000 2.985 95 G HA2 0.349 4.316 3.960 0.012 0.000 0.209 95 G HA3 0.349 4.316 3.960 0.012 0.000 0.209 95 G C 0.699 175.564 174.900 -0.059 0.000 1.165 95 G CA -0.052 45.058 45.100 0.018 0.000 0.776 95 G HN 0.300 nan 8.290 nan 0.000 0.541 96 L N 0.427 121.544 121.223 -0.176 0.000 2.466 96 L HA 0.096 4.443 4.340 0.012 0.000 0.257 96 L C 2.350 179.212 176.870 -0.013 0.000 1.189 96 L CA -0.848 53.805 54.840 -0.311 0.000 0.813 96 L CB 1.003 42.792 42.059 -0.450 0.000 1.118 96 L HN 0.284 nan 8.230 nan 0.000 0.471 97 C N -1.253 118.135 119.300 0.147 0.000 2.419 97 C HA 0.005 4.472 4.460 0.012 0.000 0.283 97 C C 0.856 175.943 174.990 0.161 0.000 1.373 97 C CA 0.144 59.260 59.018 0.163 0.000 1.781 97 C CB -1.244 26.613 27.740 0.195 0.000 1.886 97 C HN 0.840 nan 8.230 nan 0.000 0.520 98 H N 0.452 119.531 119.070 0.015 0.000 3.060 98 H HA 0.314 4.876 4.556 0.011 0.000 0.330 98 H C -0.808 174.500 175.328 -0.034 0.000 1.305 98 H CA -0.435 55.615 56.048 0.004 0.000 1.209 98 H CB 1.307 31.087 29.762 0.030 0.000 1.913 98 H HN 0.482 nan 8.280 nan 0.000 0.534 99 R N 3.177 123.477 120.500 -0.333 0.000 2.694 99 R HA 0.287 4.634 4.340 0.012 0.000 0.268 99 R C -0.359 175.956 176.300 0.025 0.000 1.061 99 R CA -0.480 55.533 56.100 -0.144 0.000 1.133 99 R CB 0.522 30.693 30.300 -0.214 0.000 1.020 99 R HN 0.275 nan 8.270 nan 0.000 0.475 100 L N 2.670 123.824 121.223 -0.116 0.000 2.453 100 L HA 0.081 4.428 4.340 0.012 0.000 0.272 100 L C 1.325 178.188 176.870 -0.011 0.000 1.182 100 L CA 0.066 54.781 54.840 -0.208 0.000 0.858 100 L CB 1.024 42.542 42.059 -0.902 0.000 1.120 100 L HN 1.062 nan 8.230 nan 0.000 0.474 101 T N -1.966 112.700 114.554 0.187 0.000 3.518 101 T HA 0.088 4.445 4.350 0.012 0.000 0.211 101 T C 0.619 175.491 174.700 0.288 0.000 0.940 101 T CA 0.129 62.347 62.100 0.197 0.000 1.307 101 T CB 0.564 69.521 68.868 0.148 0.000 1.392 101 T HN 0.484 nan 8.240 nan 0.000 0.382 102 T N 1.938 116.646 114.554 0.258 0.000 2.918 102 T HA 0.617 4.974 4.350 0.012 0.000 0.286 102 T C -0.497 174.186 174.700 -0.029 0.000 1.026 102 T CA -0.671 61.523 62.100 0.156 0.000 1.031 102 T CB 1.258 70.166 68.868 0.067 0.000 1.046 102 T HN 0.356 nan 8.240 nan 0.000 0.479 103 V N 3.587 123.404 119.914 -0.161 0.000 2.740 103 V HA 0.159 4.286 4.120 0.012 0.000 0.303 103 V C 1.321 177.306 176.094 -0.181 0.000 1.054 103 V CA -0.817 61.241 62.300 -0.404 0.000 1.106 103 V CB 0.509 32.260 31.823 -0.121 0.000 0.957 103 V HN 1.099 nan 8.190 nan 0.000 0.486 104 C N 7.913 127.080 119.300 -0.221 0.000 2.634 104 C HA 0.303 4.770 4.460 0.012 0.000 0.418 104 C C -1.618 173.443 174.990 0.118 0.000 1.373 104 C CA -0.909 58.065 59.018 -0.073 0.000 1.756 104 C CB -0.243 27.377 27.740 -0.200 0.000 2.589 104 C HN 0.808 nan 8.230 nan 0.000 0.602 105 P HA 0.337 nan 4.420 nan 0.000 0.276 105 P C -0.191 177.187 177.300 0.130 0.000 1.244 105 P CA -0.127 63.026 63.100 0.089 0.000 0.801 105 P CB 0.577 32.301 31.700 0.041 0.000 1.006 106 T N 0.000 114.608 114.554 0.090 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.144 62.100 0.073 0.000 1.349 106 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658