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 1o47_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 0.000 174.487 174.600 -0.189 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 2 I N 2.713 123.124 120.570 -0.266 0.000 2.394 2 I HA -0.082 4.094 4.170 0.010 0.000 0.251 2 I C 1.917 177.731 176.117 -0.505 0.000 1.136 2 I CA 1.056 62.079 61.300 -0.462 0.000 1.425 2 I CB -0.326 37.291 38.000 -0.637 0.000 1.079 2 I HN 0.645 nan 8.210 nan 0.000 0.425 3 Q N 1.346 120.946 119.800 -0.333 0.000 2.436 3 Q HA 0.036 4.382 4.340 0.010 0.000 0.209 3 Q C 2.311 178.263 176.000 -0.080 0.000 0.965 3 Q CA 1.063 56.813 55.803 -0.088 0.000 0.910 3 Q CB -0.044 28.700 28.738 0.009 0.000 0.980 3 Q HN 0.746 nan 8.270 nan 0.000 0.491 4 A N 0.631 123.357 122.820 -0.156 0.000 2.123 4 A HA -0.035 4.292 4.320 0.010 0.000 0.214 4 A C 0.475 177.923 177.584 -0.226 0.000 1.152 4 A CA 0.253 52.202 52.037 -0.147 0.000 0.728 4 A CB 0.242 19.168 19.000 -0.124 0.000 0.814 4 A HN 0.104 nan 8.150 nan 0.000 0.464 5 E N 1.289 121.259 120.200 -0.383 0.000 2.344 5 E HA 0.024 4.380 4.350 0.010 0.000 0.270 5 E C 0.810 177.094 176.600 -0.526 0.000 1.021 5 E CA -0.001 55.988 56.400 -0.686 0.000 0.887 5 E CB 0.573 29.379 29.700 -1.490 0.000 0.997 5 E HN 0.640 nan 8.360 nan 0.000 0.429 6 E N 4.737 124.689 120.200 -0.414 0.000 2.204 6 E HA -0.181 4.175 4.350 0.010 0.000 0.195 6 E C 1.186 177.784 176.600 -0.003 0.000 0.990 6 E CA 1.022 57.317 56.400 -0.175 0.000 0.821 6 E CB -0.212 29.445 29.700 -0.071 0.000 0.750 6 E HN 0.762 nan 8.360 nan 0.000 0.477 7 W N -0.114 121.287 121.300 0.169 0.000 3.256 7 W HA 0.188 4.852 4.660 0.007 0.000 0.269 7 W C -0.034 176.682 176.519 0.328 0.000 1.310 7 W CA -0.931 56.511 57.345 0.162 0.000 1.673 7 W CB -0.797 28.631 29.460 -0.052 0.000 1.115 7 W HN -0.170 nan 8.180 nan 0.000 0.686 8 Y N 1.937 122.336 120.300 0.166 0.000 2.477 8 Y HA 0.230 4.788 4.550 0.014 0.000 0.349 8 Y C 0.189 176.321 175.900 0.386 0.000 0.977 8 Y CA -1.373 56.876 58.100 0.248 0.000 1.214 8 Y CB 0.043 38.451 38.460 -0.088 0.000 1.124 8 Y HN -0.206 nan 8.280 nan 0.000 0.521 9 F N 3.688 123.376 119.950 -0.437 0.000 2.765 9 F HA 0.259 4.791 4.527 0.009 0.000 0.302 9 F C 1.685 177.207 175.800 -0.463 0.000 1.111 9 F CA 0.066 57.868 58.000 -0.330 0.000 1.359 9 F CB -0.506 38.402 39.000 -0.153 0.000 1.097 9 F HN 0.814 nan 8.300 nan 0.000 0.577 10 G N 0.676 108.935 108.800 -0.901 0.000 2.583 10 G HA2 -0.399 3.568 3.960 0.010 0.000 0.292 10 G HA3 -0.399 3.568 3.960 0.010 0.000 0.292 10 G C 0.578 175.418 174.900 -0.099 0.000 1.203 10 G CA 0.082 44.889 45.100 -0.489 0.000 0.987 10 G HN 0.278 nan 8.290 nan 0.000 0.554 11 K N 1.643 122.050 120.400 0.012 0.000 2.278 11 K HA 0.412 4.738 4.320 0.010 0.000 0.237 11 K C 0.575 177.194 176.600 0.032 0.000 1.229 11 K CA 0.048 56.358 56.287 0.040 0.000 1.155 11 K CB -1.073 31.458 32.500 0.052 0.000 1.590 11 K HN 0.572 nan 8.250 nan 0.000 0.290 12 I N -1.037 119.558 120.570 0.041 0.000 2.693 12 I HA 0.442 4.619 4.170 0.010 0.000 0.303 12 I C 0.273 176.415 176.117 0.042 0.000 1.025 12 I CA -0.962 60.371 61.300 0.054 0.000 1.086 12 I CB 1.834 39.895 38.000 0.102 0.000 1.268 12 I HN 0.113 nan 8.210 nan 0.000 0.440 13 T N 0.476 115.049 114.554 0.032 0.000 2.788 13 T HA 0.279 4.635 4.350 0.010 0.000 0.287 13 T C 0.989 175.693 174.700 0.008 0.000 1.007 13 T CA -0.263 61.845 62.100 0.013 0.000 1.005 13 T CB 1.385 70.257 68.868 0.006 0.000 1.012 13 T HN 0.906 nan 8.240 nan 0.000 0.530 14 R N 0.136 120.616 120.500 -0.033 0.000 2.073 14 R HA -0.073 4.274 4.340 0.010 0.000 0.234 14 R C 2.669 178.965 176.300 -0.008 0.000 1.134 14 R CA 1.343 57.394 56.100 -0.082 0.000 0.952 14 R CB -0.291 29.897 30.300 -0.187 0.000 0.850 14 R HN 0.803 nan 8.270 nan 0.000 0.433 15 R N 0.259 120.757 120.500 -0.003 0.000 2.081 15 R HA -0.196 4.151 4.340 0.010 0.000 0.235 15 R C 2.085 178.409 176.300 0.040 0.000 1.131 15 R CA 2.016 58.129 56.100 0.021 0.000 0.960 15 R CB -0.191 30.115 30.300 0.011 0.000 0.856 15 R HN 0.191 nan 8.270 nan 0.000 0.436 16 E N 0.501 120.725 120.200 0.040 0.000 2.077 16 E HA -0.162 4.195 4.350 0.010 0.000 0.193 16 E C 1.846 178.488 176.600 0.070 0.000 0.989 16 E CA 2.059 58.491 56.400 0.054 0.000 0.800 16 E CB -0.187 29.546 29.700 0.056 0.000 0.746 16 E HN 0.419 nan 8.360 nan 0.000 0.452 17 S N -0.016 115.729 115.700 0.075 0.000 2.383 17 S HA -0.214 4.262 4.470 0.010 0.000 0.229 17 S C 1.873 176.516 174.600 0.071 0.000 1.030 17 S CA 1.389 59.631 58.200 0.070 0.000 1.002 17 S CB -0.466 62.792 63.200 0.096 0.000 0.829 17 S HN 0.396 nan 8.310 nan 0.000 0.467 18 E N 0.951 121.210 120.200 0.099 0.000 2.107 18 E HA -0.049 4.307 4.350 0.010 0.000 0.191 18 E C 2.365 178.994 176.600 0.047 0.000 0.982 18 E CA 0.673 57.119 56.400 0.077 0.000 0.809 18 E CB -0.176 29.585 29.700 0.101 0.000 0.756 18 E HN 0.547 nan 8.360 nan 0.000 0.459 19 R N 0.992 121.520 120.500 0.048 0.000 2.073 19 R HA -0.128 4.218 4.340 0.010 0.000 0.234 19 R C 2.300 178.624 176.300 0.040 0.000 1.134 19 R CA 1.050 57.174 56.100 0.040 0.000 0.952 19 R CB -0.155 30.169 30.300 0.040 0.000 0.850 19 R HN 0.164 nan 8.270 nan 0.000 0.433 20 L N 0.502 121.755 121.223 0.050 0.000 2.017 20 L HA -0.188 4.159 4.340 0.010 0.000 0.208 20 L C 2.408 179.295 176.870 0.028 0.000 1.073 20 L CA 1.181 56.055 54.840 0.055 0.000 0.745 20 L CB -0.377 41.738 42.059 0.093 0.000 0.894 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 L N -0.519 120.709 121.223 0.009 0.000 2.217 21 L HA -0.104 4.242 4.340 0.010 0.000 0.211 21 L C 1.389 178.264 176.870 0.009 0.000 1.107 21 L CA 0.451 55.287 54.840 -0.005 0.000 0.783 21 L CB -0.119 41.923 42.059 -0.029 0.000 0.919 21 L HN 0.221 nan 8.230 nan 0.000 0.442 22 L N 1.327 122.561 121.223 0.018 0.000 2.821 22 L HA 0.078 4.424 4.340 0.010 0.000 0.239 22 L C 0.156 177.043 176.870 0.027 0.000 1.391 22 L CA -0.186 54.670 54.840 0.026 0.000 1.231 22 L CB -0.842 41.233 42.059 0.027 0.000 1.598 22 L HN 0.198 nan 8.230 nan 0.000 0.428 23 N N 0.550 119.263 118.700 0.023 0.000 2.417 23 N HA 0.270 5.016 4.740 0.010 0.000 0.274 23 N C 0.804 176.322 175.510 0.013 0.000 0.987 23 N CA -0.012 53.049 53.050 0.018 0.000 0.912 23 N CB 2.066 40.561 38.487 0.014 0.000 1.177 23 N HN 0.200 nan 8.380 nan 0.000 0.490 24 A N 3.633 126.460 122.820 0.012 0.000 2.042 24 A HA -0.163 4.163 4.320 0.010 0.000 0.222 24 A C 1.493 179.058 177.584 -0.032 0.000 1.167 24 A CA 1.522 53.559 52.037 -0.001 0.000 0.649 24 A CB -0.291 18.710 19.000 0.001 0.000 0.809 24 A HN 0.859 nan 8.150 nan 0.000 0.457 25 E N -0.043 120.142 120.200 -0.025 0.000 2.478 25 E HA -0.005 4.351 4.350 0.010 0.000 0.194 25 E C -0.422 176.155 176.600 -0.039 0.000 1.045 25 E CA -0.376 56.002 56.400 -0.036 0.000 0.868 25 E CB 0.022 29.709 29.700 -0.022 0.000 0.885 25 E HN 0.464 nan 8.360 nan 0.000 0.505 26 N N 2.944 121.626 118.700 -0.029 0.000 2.420 26 N HA 0.087 4.834 4.740 0.010 0.000 0.262 26 N C -2.211 173.268 175.510 -0.052 0.000 1.144 26 N CA -0.991 52.042 53.050 -0.028 0.000 0.952 26 N CB 0.655 39.136 38.487 -0.010 0.000 1.081 26 N HN 0.077 nan 8.380 nan 0.000 0.480 27 P HA 0.207 nan 4.420 nan 0.000 0.277 27 P C -0.165 177.062 177.300 -0.120 0.000 1.271 27 P CA -0.484 62.553 63.100 -0.105 0.000 0.795 27 P CB 1.238 32.883 31.700 -0.092 0.000 1.101 28 R N -0.546 119.831 120.500 -0.204 0.000 2.640 28 R HA 0.302 4.649 4.340 0.010 0.000 0.270 28 R C 1.289 177.316 176.300 -0.456 0.000 1.024 28 R CA 1.158 57.052 56.100 -0.343 0.000 1.085 28 R CB -0.693 29.272 30.300 -0.558 0.000 0.963 28 R HN 0.915 nan 8.270 nan 0.000 0.426 29 G N 1.650 110.322 108.800 -0.214 0.000 2.175 29 G HA2 -0.275 3.691 3.960 0.010 0.000 0.244 29 G HA3 -0.275 3.691 3.960 0.010 0.000 0.244 29 G C 0.261 175.245 174.900 0.141 0.000 0.982 29 G CA 0.153 45.251 45.100 -0.004 0.000 0.641 29 G HN 0.598 nan 8.290 nan 0.000 0.527 30 T N 1.405 116.009 114.554 0.083 0.000 2.928 30 T HA 0.503 4.860 4.350 0.010 0.000 0.305 30 T C -0.007 174.798 174.700 0.176 0.000 1.035 30 T CA 1.151 63.315 62.100 0.107 0.000 1.145 30 T CB 0.435 69.311 68.868 0.013 0.000 0.963 30 T HN 1.200 nan 8.240 nan 0.000 0.545 31 F N 1.671 121.585 119.950 -0.060 0.000 2.745 31 F HA 0.800 5.332 4.527 0.009 0.000 0.316 31 F C -2.022 173.685 175.800 -0.155 0.000 1.155 31 F CA -1.768 56.173 58.000 -0.098 0.000 0.937 31 F CB 1.150 40.096 39.000 -0.091 0.000 1.361 31 F HN 0.516 nan 8.300 nan 0.000 0.472 32 L N -0.201 120.935 121.223 -0.146 0.000 2.622 32 L HA 0.892 5.238 4.340 0.010 0.000 0.258 32 L C -2.042 174.848 176.870 0.032 0.000 0.996 32 L CA -1.064 53.554 54.840 -0.370 0.000 0.858 32 L CB 1.688 43.071 42.059 -1.127 0.000 1.449 32 L HN 0.629 nan 8.230 nan 0.000 0.411 33 V N 1.423 121.440 119.914 0.171 0.000 2.495 33 V HA 0.850 4.976 4.120 0.010 0.000 0.298 33 V C -0.196 175.990 176.094 0.153 0.000 1.031 33 V CA -0.359 62.115 62.300 0.290 0.000 0.871 33 V CB 1.677 33.819 31.823 0.531 0.000 0.988 33 V HN 1.016 nan 8.190 nan 0.000 0.432 34 R N 2.494 123.095 120.500 0.170 0.000 2.869 34 R HA 0.714 5.060 4.340 0.010 0.000 0.263 34 R C -0.809 175.669 176.300 0.297 0.000 1.066 34 R CA -1.014 55.135 56.100 0.082 0.000 0.960 34 R CB 1.937 32.272 30.300 0.058 0.000 1.221 34 R HN 0.523 nan 8.270 nan 0.000 0.474 35 E N 0.834 121.178 120.200 0.240 0.000 2.390 35 E HA 0.060 4.416 4.350 0.010 0.000 0.261 35 E C -0.478 176.190 176.600 0.113 0.000 1.076 35 E CA -0.234 56.307 56.400 0.234 0.000 0.905 35 E CB 1.236 31.029 29.700 0.156 0.000 0.984 35 E HN 0.464 nan 8.360 nan 0.000 0.427 36 S N 1.185 116.909 115.700 0.041 0.000 2.564 36 S HA -0.017 4.459 4.470 0.010 0.000 0.278 36 S C 0.811 175.409 174.600 -0.003 0.000 1.333 36 S CA -0.193 58.014 58.200 0.012 0.000 1.048 36 S CB 0.683 63.868 63.200 -0.025 0.000 0.900 36 S HN 0.482 nan 8.310 nan 0.000 0.505 37 E N 1.715 121.908 120.200 -0.012 0.000 2.274 37 E HA -0.055 4.301 4.350 0.010 0.000 0.194 37 E C 1.327 177.916 176.600 -0.018 0.000 0.996 37 E CA 1.394 57.785 56.400 -0.015 0.000 0.840 37 E CB 0.124 29.808 29.700 -0.027 0.000 0.772 37 E HN 0.928 nan 8.360 nan 0.000 0.491 38 T N -3.551 110.989 114.554 -0.024 0.000 2.966 38 T HA 0.074 4.430 4.350 0.010 0.000 0.254 38 T C 0.769 175.453 174.700 -0.027 0.000 0.961 38 T CA -0.308 61.778 62.100 -0.023 0.000 0.915 38 T CB 0.598 69.452 68.868 -0.023 0.000 1.186 38 T HN -0.199 nan 8.240 nan 0.000 0.505 39 T N 4.884 119.416 114.554 -0.035 0.000 2.781 39 T HA 0.419 4.775 4.350 0.010 0.000 0.305 39 T C -0.075 174.584 174.700 -0.068 0.000 1.001 39 T CA -0.948 61.125 62.100 -0.045 0.000 0.950 39 T CB 1.123 69.965 68.868 -0.043 0.000 0.955 39 T HN 0.368 nan 8.240 nan 0.000 0.471 40 K N 2.190 122.554 120.400 -0.059 0.000 2.524 40 K HA 0.134 4.460 4.320 0.010 0.000 0.279 40 K C 1.133 177.666 176.600 -0.112 0.000 0.993 40 K CA 0.708 56.952 56.287 -0.072 0.000 1.030 40 K CB -0.356 32.116 32.500 -0.046 0.000 0.891 40 K HN 0.843 nan 8.250 nan 0.000 0.488 41 G N 0.909 109.612 108.800 -0.162 0.000 2.189 41 G HA2 -0.289 3.678 3.960 0.010 0.000 0.267 41 G HA3 -0.289 3.678 3.960 0.010 0.000 0.267 41 G C 0.242 174.925 174.900 -0.363 0.000 0.975 41 G CA 0.525 45.487 45.100 -0.229 0.000 0.644 41 G HN 1.140 nan 8.290 nan 0.000 0.537 42 A N -0.885 121.736 122.820 -0.332 0.000 2.320 42 A HA 0.920 5.246 4.320 0.010 0.000 0.334 42 A C -0.414 176.944 177.584 -0.376 0.000 1.147 42 A CA -0.617 51.255 52.037 -0.276 0.000 0.820 42 A CB 1.097 20.032 19.000 -0.109 0.000 1.218 42 A HN 0.633 nan 8.150 nan 0.000 0.482 43 Y N -1.067 119.310 120.300 0.128 0.000 2.686 43 Y HA 0.652 5.209 4.550 0.011 0.000 0.330 43 Y C 0.226 176.214 175.900 0.146 0.000 1.082 43 Y CA -0.705 57.504 58.100 0.181 0.000 1.158 43 Y CB 1.855 40.480 38.460 0.275 0.000 1.333 43 Y HN 0.819 nan 8.280 nan 0.000 0.519 44 C N 1.981 121.493 119.300 0.354 0.000 2.608 44 C HA 0.665 5.132 4.460 0.010 0.000 0.325 44 C C -1.511 173.629 174.990 0.250 0.000 1.147 44 C CA -0.828 58.338 59.018 0.247 0.000 1.359 44 C CB 0.016 27.861 27.740 0.174 0.000 1.912 44 C HN 0.735 nan 8.230 nan 0.000 0.466 45 L N 5.950 127.313 121.223 0.234 0.000 2.259 45 L HA 0.559 4.905 4.340 0.010 0.000 0.288 45 L C 0.003 177.006 176.870 0.221 0.000 1.051 45 L CA 0.776 55.737 54.840 0.201 0.000 0.824 45 L CB 1.037 43.170 42.059 0.122 0.000 1.206 45 L HN 0.770 nan 8.230 nan 0.000 0.429 46 S N 4.115 119.912 115.700 0.161 0.000 2.457 46 S HA 0.747 5.223 4.470 0.010 0.000 0.289 46 S C -0.516 174.111 174.600 0.046 0.000 1.163 46 S CA -0.592 57.643 58.200 0.058 0.000 1.078 46 S CB 1.436 64.679 63.200 0.071 0.000 0.987 46 S HN 0.439 nan 8.310 nan 0.000 0.482 47 V N 2.787 122.702 119.914 0.002 0.000 2.656 47 V HA 0.556 4.682 4.120 0.010 0.000 0.307 47 V C 0.148 176.246 176.094 0.007 0.000 1.051 47 V CA -0.990 61.354 62.300 0.073 0.000 0.893 47 V CB 2.074 33.998 31.823 0.169 0.000 0.999 47 V HN 0.939 nan 8.190 nan 0.000 0.426 48 S N 2.184 117.898 115.700 0.023 0.000 2.586 48 S HA 0.699 5.175 4.470 0.010 0.000 0.274 48 S C -0.763 173.852 174.600 0.024 0.000 1.281 48 S CA -0.356 57.848 58.200 0.007 0.000 1.035 48 S CB 1.794 64.999 63.200 0.008 0.000 0.962 48 S HN 0.819 nan 8.310 nan 0.000 0.512 49 D N -0.207 120.216 120.400 0.038 0.000 2.579 49 D HA 0.690 5.337 4.640 0.010 0.000 0.257 49 D C -1.853 174.525 176.300 0.130 0.000 1.176 49 D CA -0.628 53.411 54.000 0.066 0.000 0.914 49 D CB 1.760 42.593 40.800 0.056 0.000 1.431 49 D HN 0.508 nan 8.370 nan 0.000 0.454 50 F N 1.500 121.440 119.950 -0.016 0.000 2.622 50 F HA 0.442 4.975 4.527 0.010 0.000 0.318 50 F C -1.909 173.895 175.800 0.006 0.000 1.135 50 F CA -0.507 57.486 58.000 -0.011 0.000 1.015 50 F CB 1.367 40.352 39.000 -0.025 0.000 1.275 50 F HN 0.363 nan 8.300 nan 0.000 0.457 51 D N 2.668 122.648 120.400 -0.699 0.000 2.615 51 D HA 0.285 4.931 4.640 0.010 0.000 0.267 51 D C -0.519 175.442 176.300 -0.566 0.000 1.236 51 D CA -0.683 53.074 54.000 -0.404 0.000 0.839 51 D CB 0.708 41.429 40.800 -0.132 0.000 1.380 51 D HN 0.238 nan 8.370 nan 0.000 0.433 52 N N -0.344 118.214 118.700 -0.237 0.000 2.381 52 N HA 0.000 4.746 4.740 0.010 0.000 0.182 52 N C 1.471 176.891 175.510 -0.150 0.000 1.025 52 N CA 1.371 54.326 53.050 -0.160 0.000 0.888 52 N CB -0.316 38.153 38.487 -0.030 0.000 0.965 52 N HN 0.572 nan 8.380 nan 0.000 0.438 53 A N 0.939 123.674 122.820 -0.142 0.000 1.874 53 A HA 0.001 4.327 4.320 0.010 0.000 0.214 53 A C 1.923 179.432 177.584 -0.126 0.000 1.189 53 A CA 1.095 53.071 52.037 -0.103 0.000 0.615 53 A CB 0.006 18.962 19.000 -0.072 0.000 0.830 53 A HN 0.185 nan 8.150 nan 0.000 0.443 54 K N -1.338 118.957 120.400 -0.174 0.000 2.354 54 K HA 0.345 4.671 4.320 0.010 0.000 0.194 54 K C 1.116 177.574 176.600 -0.236 0.000 1.045 54 K CA 0.399 56.588 56.287 -0.165 0.000 1.026 54 K CB 0.309 32.732 32.500 -0.129 0.000 0.866 54 K HN 0.601 nan 8.250 nan 0.000 0.530 55 G N 2.235 110.764 108.800 -0.451 0.000 2.569 55 G HA2 -0.307 3.660 3.960 0.010 0.000 0.259 55 G HA3 -0.307 3.660 3.960 0.010 0.000 0.259 55 G C -0.643 173.970 174.900 -0.478 0.000 1.263 55 G CA -0.277 44.443 45.100 -0.634 0.000 0.928 55 G HN 0.181 nan 8.290 nan 0.000 0.572 56 L N 2.231 123.423 121.223 -0.052 0.000 2.410 56 L HA 0.596 4.943 4.340 0.010 0.000 0.273 56 L C 0.518 177.401 176.870 0.021 0.000 1.144 56 L CA 0.696 55.616 54.840 0.134 0.000 0.863 56 L CB 0.017 42.207 42.059 0.219 0.000 1.140 56 L HN 1.229 nan 8.230 nan 0.000 0.463 57 N N 2.527 121.234 118.700 0.012 0.000 2.927 57 N HA 0.688 5.434 4.740 0.010 0.000 0.248 57 N C -1.951 173.540 175.510 -0.032 0.000 1.443 57 N CA -1.069 51.970 53.050 -0.019 0.000 0.870 57 N CB 1.562 40.023 38.487 -0.044 0.000 1.444 57 N HN 0.203 nan 8.380 nan 0.000 0.519 58 V N -0.044 119.827 119.914 -0.072 0.000 2.680 58 V HA 0.584 4.710 4.120 0.010 0.000 0.309 58 V C -0.555 175.381 176.094 -0.264 0.000 1.052 58 V CA -0.580 61.623 62.300 -0.162 0.000 0.908 58 V CB 1.574 33.280 31.823 -0.195 0.000 1.001 58 V HN 0.672 nan 8.190 nan 0.000 0.431 59 K N 2.670 122.874 120.400 -0.327 0.000 2.316 59 K HA 0.624 4.950 4.320 0.010 0.000 0.251 59 K C -1.017 175.206 176.600 -0.628 0.000 0.934 59 K CA -0.614 55.423 56.287 -0.416 0.000 0.802 59 K CB 1.251 33.582 32.500 -0.281 0.000 1.171 59 K HN 0.725 nan 8.250 nan 0.000 0.426 60 H N 2.528 121.350 119.070 -0.413 0.000 2.539 60 H HA 0.256 4.818 4.556 0.010 0.000 0.332 60 H C -1.005 174.045 175.328 -0.464 0.000 1.031 60 H CA -0.528 55.344 56.048 -0.293 0.000 1.206 60 H CB 0.968 30.645 29.762 -0.141 0.000 1.446 60 H HN 0.509 nan 8.280 nan 0.000 0.496 61 Y N 1.425 121.783 120.300 0.097 0.000 2.328 61 Y HA 0.178 4.735 4.550 0.011 0.000 0.333 61 Y C 0.713 176.655 175.900 0.070 0.000 0.958 61 Y CA -0.761 57.366 58.100 0.046 0.000 1.167 61 Y CB 1.534 39.973 38.460 -0.035 0.000 1.151 61 Y HN 0.405 nan 8.280 nan 0.000 0.470 62 K N 4.183 124.690 120.400 0.178 0.000 2.368 62 K HA 0.391 4.717 4.320 0.010 0.000 0.282 62 K C -0.939 175.751 176.600 0.151 0.000 1.035 62 K CA -0.019 56.352 56.287 0.141 0.000 0.973 62 K CB 0.419 32.971 32.500 0.087 0.000 0.957 62 K HN 0.707 nan 8.250 nan 0.000 0.474 63 I N 5.430 126.101 120.570 0.168 0.000 2.378 63 I HA 0.302 4.478 4.170 0.010 0.000 0.291 63 I C 0.027 176.187 176.117 0.072 0.000 0.992 63 I CA -1.027 60.374 61.300 0.169 0.000 1.154 63 I CB 1.392 39.576 38.000 0.306 0.000 1.315 63 I HN 0.497 nan 8.210 nan 0.000 0.448 64 R N 4.271 124.648 120.500 -0.205 0.000 2.536 64 R HA 0.547 4.893 4.340 0.010 0.000 0.279 64 R C -0.580 175.464 176.300 -0.426 0.000 1.001 64 R CA -1.096 54.769 56.100 -0.392 0.000 1.027 64 R CB 1.315 31.179 30.300 -0.726 0.000 1.096 64 R HN 0.336 nan 8.270 nan 0.000 0.502 65 K N 2.159 122.361 120.400 -0.331 0.000 2.545 65 K HA 0.364 4.690 4.320 0.010 0.000 0.252 65 K C -1.049 175.375 176.600 -0.293 0.000 0.948 65 K CA -0.294 55.724 56.287 -0.448 0.000 0.827 65 K CB 0.742 32.969 32.500 -0.455 0.000 1.128 65 K HN 0.497 nan 8.250 nan 0.000 0.429 66 L N 3.675 124.764 121.223 -0.224 0.000 2.395 66 L HA 0.313 4.659 4.340 0.010 0.000 0.269 66 L C 0.383 177.194 176.870 -0.097 0.000 1.133 66 L CA -0.458 54.333 54.840 -0.082 0.000 0.812 66 L CB 1.008 43.085 42.059 0.030 0.000 1.125 66 L HN 0.741 nan 8.230 nan 0.000 0.452 67 D N -0.560 119.807 120.400 -0.054 0.000 2.371 67 D HA -0.089 4.558 4.640 0.010 0.000 0.221 67 D C 1.317 177.603 176.300 -0.024 0.000 0.986 67 D CA 0.672 54.647 54.000 -0.041 0.000 0.899 67 D CB 0.227 41.012 40.800 -0.025 0.000 0.902 67 D HN 0.440 nan 8.370 nan 0.000 0.530 68 S N -0.938 114.752 115.700 -0.017 0.000 2.593 68 S HA 0.313 4.789 4.470 0.010 0.000 0.217 68 S C 1.746 176.347 174.600 0.002 0.000 0.966 68 S CA 0.298 58.497 58.200 -0.002 0.000 0.914 68 S CB 0.665 63.869 63.200 0.006 0.000 0.776 68 S HN 0.447 nan 8.310 nan 0.000 0.523 69 G N 1.183 109.969 108.800 -0.024 0.000 2.308 69 G HA2 -0.167 3.799 3.960 0.010 0.000 0.221 69 G HA3 -0.167 3.799 3.960 0.010 0.000 0.221 69 G C 0.385 175.273 174.900 -0.020 0.000 1.032 69 G CA -0.413 44.679 45.100 -0.013 0.000 0.623 69 G HN 0.832 nan 8.290 nan 0.000 0.506 70 G N 0.051 108.862 108.800 0.018 0.000 2.527 70 G HA2 0.530 4.497 3.960 0.010 0.000 0.248 70 G HA3 0.530 4.497 3.960 0.010 0.000 0.248 70 G C -0.608 174.298 174.900 0.011 0.000 1.231 70 G CA -0.236 44.933 45.100 0.116 0.000 0.838 70 G HN 0.337 nan 8.290 nan 0.000 0.570 71 F N 0.752 120.829 119.950 0.212 0.000 2.508 71 F HA 0.636 5.168 4.527 0.009 0.000 0.325 71 F C -0.174 175.812 175.800 0.309 0.000 1.090 71 F CA -0.368 57.733 58.000 0.168 0.000 0.945 71 F CB 2.214 41.332 39.000 0.197 0.000 1.156 71 F HN 0.640 nan 8.300 nan 0.000 0.463 72 Y N 0.391 120.913 120.300 0.369 0.000 2.662 72 Y HA 0.540 5.096 4.550 0.009 0.000 0.334 72 Y C -0.880 175.165 175.900 0.242 0.000 1.185 72 Y CA -1.482 56.801 58.100 0.304 0.000 1.074 72 Y CB 0.396 38.943 38.460 0.144 0.000 1.330 72 Y HN 0.428 nan 8.280 nan 0.000 0.458 73 I N 0.543 121.382 120.570 0.449 0.000 2.556 73 I HA 0.046 4.222 4.170 0.010 0.000 0.251 73 I C 0.819 177.165 176.117 0.383 0.000 1.105 73 I CA 1.006 62.479 61.300 0.287 0.000 1.436 73 I CB 0.499 38.547 38.000 0.080 0.000 1.139 73 I HN 0.757 nan 8.210 nan 0.000 0.438 74 T N -0.471 114.287 114.554 0.339 0.000 2.823 74 T HA 0.176 4.532 4.350 0.010 0.000 0.279 74 T C 1.145 175.820 174.700 -0.043 0.000 0.998 74 T CA -0.268 61.938 62.100 0.175 0.000 0.994 74 T CB 1.376 70.299 68.868 0.092 0.000 0.960 74 T HN 0.259 nan 8.240 nan 0.000 0.448 75 S N 4.717 120.210 115.700 -0.344 0.000 2.469 75 S HA -0.068 4.408 4.470 0.010 0.000 0.238 75 S C 1.733 176.045 174.600 -0.481 0.000 0.998 75 S CA 0.290 57.970 58.200 -0.867 0.000 0.957 75 S CB -0.215 62.620 63.200 -0.608 0.000 0.764 75 S HN 0.689 nan 8.310 nan 0.000 0.514 76 R N 1.181 121.526 120.500 -0.258 0.000 2.236 76 R HA 0.138 4.484 4.340 0.010 0.000 0.208 76 R C 0.036 176.207 176.300 -0.216 0.000 1.036 76 R CA 0.614 56.599 56.100 -0.192 0.000 1.001 76 R CB -0.662 29.572 30.300 -0.111 0.000 0.896 76 R HN 0.412 nan 8.270 nan 0.000 0.464 77 T N 1.882 116.300 114.554 -0.227 0.000 3.068 77 T HA 0.318 4.674 4.350 0.010 0.000 0.364 77 T C -0.351 174.088 174.700 -0.435 0.000 1.161 77 T CA -0.471 61.419 62.100 -0.349 0.000 1.155 77 T CB 1.705 70.428 68.868 -0.242 0.000 1.060 77 T HN 0.006 nan 8.240 nan 0.000 0.513 78 Q N 1.823 121.275 119.800 -0.580 0.000 2.297 78 Q HA 0.778 5.125 4.340 0.010 0.000 0.268 78 Q C -1.133 174.348 176.000 -0.865 0.000 1.045 78 Q CA -0.904 54.646 55.803 -0.422 0.000 0.861 78 Q CB 2.054 30.719 28.738 -0.121 0.000 1.344 78 Q HN 0.505 nan 8.270 nan 0.000 0.452 79 F N -0.089 119.936 119.950 0.124 0.000 2.588 79 F HA 0.334 4.866 4.527 0.007 0.000 0.314 79 F C 0.900 176.819 175.800 0.200 0.000 1.069 79 F CA -0.967 57.090 58.000 0.095 0.000 0.931 79 F CB 1.331 40.361 39.000 0.051 0.000 1.260 79 F HN 0.417 nan 8.300 nan 0.000 0.465 80 N N 0.221 119.108 118.700 0.311 0.000 2.459 80 N HA -0.029 4.718 4.740 0.010 0.000 0.181 80 N C -0.150 175.557 175.510 0.328 0.000 1.046 80 N CA 0.601 53.814 53.050 0.271 0.000 0.904 80 N CB 0.110 38.696 38.487 0.164 0.000 0.964 80 N HN 0.588 nan 8.380 nan 0.000 0.444 81 S N -1.479 114.349 115.700 0.212 0.000 2.570 81 S HA 0.302 4.778 4.470 0.010 0.000 0.270 81 S C 0.446 174.721 174.600 -0.542 0.000 1.149 81 S CA -0.800 57.300 58.200 -0.166 0.000 0.837 81 S CB 1.220 64.376 63.200 -0.074 0.000 1.124 81 S HN -0.119 nan 8.310 nan 0.000 0.465 82 L N 1.483 122.034 121.223 -1.121 0.000 2.083 82 L HA 0.004 4.350 4.340 0.010 0.000 0.209 82 L C 2.512 179.221 176.870 -0.268 0.000 1.083 82 L CA 2.082 56.461 54.840 -0.769 0.000 0.752 82 L CB -1.224 40.395 42.059 -0.732 0.000 0.899 82 L HN 0.896 nan 8.230 nan 0.000 0.433 83 Q N -1.060 118.692 119.800 -0.080 0.000 2.084 83 Q HA -0.224 4.122 4.340 0.010 0.000 0.202 83 Q C 2.255 178.210 176.000 -0.076 0.000 0.978 83 Q CA 1.903 57.767 55.803 0.102 0.000 0.844 83 Q CB -0.247 28.580 28.738 0.149 0.000 0.898 83 Q HN 0.583 nan 8.270 nan 0.000 0.426 84 Q N -0.033 119.697 119.800 -0.116 0.000 2.167 84 Q HA -0.073 4.273 4.340 0.010 0.000 0.202 84 Q C 2.048 177.737 176.000 -0.518 0.000 0.970 84 Q CA 0.811 56.525 55.803 -0.149 0.000 0.855 84 Q CB -0.080 28.679 28.738 0.035 0.000 0.911 84 Q HN 0.390 nan 8.270 nan 0.000 0.438 85 L N -0.070 120.756 121.223 -0.662 0.000 2.017 85 L HA -0.178 4.168 4.340 0.010 0.000 0.208 85 L C 2.104 178.627 176.870 -0.578 0.000 1.073 85 L CA 0.974 55.185 54.840 -1.048 0.000 0.745 85 L CB -0.163 41.674 42.059 -0.370 0.000 0.894 85 L HN 0.036 nan 8.230 nan 0.000 0.432 86 V N 0.305 119.940 119.914 -0.465 0.000 2.343 86 V HA -0.304 3.822 4.120 0.010 0.000 0.247 86 V C 2.808 178.664 176.094 -0.397 0.000 1.051 86 V CA 1.730 63.712 62.300 -0.530 0.000 1.036 86 V CB -1.004 30.272 31.823 -0.911 0.000 0.654 86 V HN 0.622 nan 8.190 nan 0.000 0.451 87 A N -1.030 121.615 122.820 -0.291 0.000 1.902 87 A HA -0.269 4.058 4.320 0.010 0.000 0.217 87 A C 2.151 179.629 177.584 -0.177 0.000 1.181 87 A CA 2.058 53.987 52.037 -0.180 0.000 0.623 87 A CB -0.775 18.173 19.000 -0.086 0.000 0.818 87 A HN 0.661 nan 8.150 nan 0.000 0.443 88 Y N -0.881 119.180 120.300 -0.398 0.000 2.145 88 Y HA -0.271 4.284 4.550 0.009 0.000 0.286 88 Y C 2.011 177.741 175.900 -0.284 0.000 1.145 88 Y CA 2.072 59.961 58.100 -0.351 0.000 1.148 88 Y CB -0.431 37.634 38.460 -0.659 0.000 0.981 88 Y HN 0.385 nan 8.280 nan 0.000 0.507 89 Y N -0.596 119.641 120.300 -0.104 0.000 2.616 89 Y HA -0.097 4.459 4.550 0.011 0.000 0.296 89 Y C 2.329 178.064 175.900 -0.274 0.000 1.154 89 Y CA 0.760 58.755 58.100 -0.175 0.000 1.325 89 Y CB -0.025 38.318 38.460 -0.195 0.000 1.007 89 Y HN 0.089 nan 8.280 nan 0.000 0.542 90 S N -0.721 114.860 115.700 -0.198 0.000 2.501 90 S HA -0.018 4.458 4.470 0.010 0.000 0.220 90 S C 1.725 176.208 174.600 -0.195 0.000 0.997 90 S CA 0.550 58.631 58.200 -0.198 0.000 0.919 90 S CB 0.099 63.187 63.200 -0.186 0.000 0.778 90 S HN 0.348 nan 8.310 nan 0.000 0.523 91 K N 0.400 120.633 120.400 -0.279 0.000 2.365 91 K HA 0.192 4.518 4.320 0.010 0.000 0.195 91 K C -0.086 176.124 176.600 -0.651 0.000 1.079 91 K CA 0.459 56.480 56.287 -0.443 0.000 0.979 91 K CB 0.344 32.525 32.500 -0.532 0.000 0.929 91 K HN 0.438 nan 8.250 nan 0.000 0.523 92 H N -0.692 118.128 119.070 -0.416 0.000 2.529 92 H HA 0.351 4.913 4.556 0.009 0.000 0.348 92 H C 0.400 175.642 175.328 -0.143 0.000 1.079 92 H CA -0.263 55.581 56.048 -0.340 0.000 1.198 92 H CB 2.260 31.675 29.762 -0.578 0.000 1.521 92 H HN -0.028 nan 8.280 nan 0.000 0.514 93 A N 2.884 125.702 122.820 -0.004 0.000 1.898 93 A HA -0.102 4.224 4.320 0.010 0.000 0.214 93 A C 0.777 178.416 177.584 0.093 0.000 1.183 93 A CA 1.174 53.210 52.037 -0.001 0.000 0.622 93 A CB -0.063 18.887 19.000 -0.083 0.000 0.824 93 A HN 0.898 nan 8.150 nan 0.000 0.444 94 D N -1.933 118.540 120.400 0.123 0.000 3.899 94 D HA -0.226 4.421 4.640 0.010 0.000 0.146 94 D C 1.222 177.573 176.300 0.085 0.000 0.820 94 D CA 2.296 56.389 54.000 0.154 0.000 1.056 94 D CB -1.495 39.494 40.800 0.315 0.000 0.474 94 D HN 0.542 nan 8.370 nan 0.000 0.457 95 G N 0.155 108.998 108.800 0.071 0.000 3.141 95 G HA2 0.400 4.367 3.960 0.010 0.000 0.218 95 G HA3 0.400 4.367 3.960 0.010 0.000 0.218 95 G C 0.666 175.547 174.900 -0.033 0.000 1.170 95 G CA -0.122 44.995 45.100 0.029 0.000 0.769 95 G HN 0.281 nan 8.290 nan 0.000 0.546 96 L N 0.524 121.658 121.223 -0.149 0.000 2.453 96 L HA 0.109 4.455 4.340 0.010 0.000 0.261 96 L C 2.340 179.198 176.870 -0.020 0.000 1.179 96 L CA -0.915 53.754 54.840 -0.285 0.000 0.813 96 L CB 1.099 42.895 42.059 -0.439 0.000 1.110 96 L HN 0.286 nan 8.230 nan 0.000 0.466 97 C N -1.034 118.338 119.300 0.120 0.000 2.419 97 C HA -0.012 4.454 4.460 0.010 0.000 0.283 97 C C 0.857 175.942 174.990 0.158 0.000 1.373 97 C CA 0.199 59.308 59.018 0.152 0.000 1.781 97 C CB -1.241 26.613 27.740 0.191 0.000 1.886 97 C HN 0.852 nan 8.230 nan 0.000 0.520 98 H N 0.424 119.495 119.070 0.001 0.000 3.043 98 H HA 0.316 4.878 4.556 0.010 0.000 0.317 98 H C -0.831 174.469 175.328 -0.047 0.000 1.321 98 H CA -0.421 55.623 56.048 -0.007 0.000 1.243 98 H CB 1.259 31.033 29.762 0.019 0.000 1.924 98 H HN 0.499 nan 8.280 nan 0.000 0.527 99 R N 3.011 123.406 120.500 -0.176 0.000 2.694 99 R HA 0.296 4.643 4.340 0.010 0.000 0.268 99 R C -0.326 176.029 176.300 0.091 0.000 1.061 99 R CA -0.478 55.586 56.100 -0.061 0.000 1.133 99 R CB 0.505 30.715 30.300 -0.151 0.000 1.020 99 R HN 0.263 nan 8.270 nan 0.000 0.475 100 L N 2.874 124.038 121.223 -0.099 0.000 2.410 100 L HA 0.075 4.421 4.340 0.010 0.000 0.273 100 L C 1.369 178.219 176.870 -0.034 0.000 1.152 100 L CA -0.040 54.666 54.840 -0.225 0.000 0.855 100 L CB 1.066 42.630 42.059 -0.825 0.000 1.129 100 L HN 1.044 nan 8.230 nan 0.000 0.463 101 T N -1.682 112.964 114.554 0.153 0.000 3.587 101 T HA 0.186 4.542 4.350 0.010 0.000 0.221 101 T C 0.629 175.493 174.700 0.272 0.000 0.921 101 T CA 0.498 62.702 62.100 0.172 0.000 1.426 101 T CB 0.414 69.351 68.868 0.115 0.000 1.340 101 T HN 0.624 nan 8.240 nan 0.000 0.423 102 T N 0.126 114.837 114.554 0.261 0.000 2.906 102 T HA 0.690 5.046 4.350 0.010 0.000 0.295 102 T C -0.383 174.286 174.700 -0.053 0.000 1.075 102 T CA -0.865 61.334 62.100 0.166 0.000 1.005 102 T CB 1.564 70.479 68.868 0.078 0.000 1.136 102 T HN 0.308 nan 8.240 nan 0.000 0.498 103 V N 1.102 120.899 119.914 -0.196 0.000 2.763 103 V HA 0.128 4.254 4.120 0.010 0.000 0.306 103 V C 1.496 177.495 176.094 -0.158 0.000 1.059 103 V CA -0.897 61.180 62.300 -0.373 0.000 1.138 103 V CB 0.229 31.998 31.823 -0.091 0.000 0.940 103 V HN 1.215 nan 8.190 nan 0.000 0.489 104 C N 7.639 126.826 119.300 -0.189 0.000 2.657 104 C HA 0.312 4.778 4.460 0.010 0.000 0.420 104 C C -1.606 173.462 174.990 0.130 0.000 1.323 104 C CA -0.876 58.117 59.018 -0.042 0.000 1.894 104 C CB -0.137 27.523 27.740 -0.134 0.000 2.681 104 C HN 0.823 nan 8.230 nan 0.000 0.613 105 P HA 0.334 nan 4.420 nan 0.000 0.276 105 P C -0.338 177.032 177.300 0.117 0.000 1.244 105 P CA -0.046 63.102 63.100 0.080 0.000 0.801 105 P CB 0.740 32.464 31.700 0.040 0.000 1.006 106 T N 0.000 114.597 114.554 0.071 0.000 3.816 106 T HA 0.000 4.356 4.350 0.010 0.000 0.228 106 T CA 0.000 62.137 62.100 0.062 0.000 1.349 106 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658