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 2d7g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 P HA 0.190 nan 4.420 nan 0.000 0.210 2 P C -0.128 177.128 177.300 -0.073 0.000 1.192 2 P CA 0.677 63.749 63.100 -0.047 0.000 0.913 2 P CB 0.150 31.832 31.700 -0.031 0.000 0.774 3 V N 0.287 120.135 119.914 -0.109 0.000 2.465 3 V HA 0.538 4.657 4.120 -0.001 0.000 0.279 3 V C 0.080 175.962 176.094 -0.354 0.000 1.045 3 V CA -0.945 61.253 62.300 -0.170 0.000 0.938 3 V CB 0.847 32.603 31.823 -0.111 0.000 0.986 3 V HN 0.219 nan 8.190 nan 0.000 0.467 4 A N 4.247 126.908 122.820 -0.264 0.000 2.260 4 A HA 0.598 4.917 4.320 -0.001 0.000 0.314 4 A C -0.305 177.162 177.584 -0.195 0.000 1.257 4 A CA -0.576 51.310 52.037 -0.251 0.000 0.871 4 A CB 0.059 18.995 19.000 -0.106 0.000 1.166 4 A HN 0.873 nan 8.150 nan 0.000 0.522 5 H N 2.698 121.771 119.070 0.006 0.000 2.820 5 H HA 0.310 4.865 4.556 -0.002 0.000 0.278 5 H C -0.260 175.074 175.328 0.009 0.000 1.142 5 H CA -0.228 55.826 56.048 0.009 0.000 1.346 5 H CB 0.308 30.078 29.762 0.012 0.000 1.438 5 H HN 0.314 nan 8.280 nan 0.000 0.473 6 V N 2.165 122.148 119.914 0.115 0.000 2.509 6 V HA 0.466 4.585 4.120 -0.001 0.000 0.284 6 V C 0.750 176.878 176.094 0.057 0.000 1.047 6 V CA -0.947 61.391 62.300 0.064 0.000 0.952 6 V CB 1.388 33.234 31.823 0.038 0.000 0.988 6 V HN 0.830 nan 8.190 nan 0.000 0.469 7 A N 6.233 129.079 122.820 0.043 0.000 2.260 7 A HA 0.817 5.136 4.320 -0.001 0.000 0.314 7 A C -0.625 176.974 177.584 0.025 0.000 1.257 7 A CA -0.440 51.618 52.037 0.035 0.000 0.871 7 A CB 0.256 19.276 19.000 0.033 0.000 1.166 7 A HN 0.795 nan 8.150 nan 0.000 0.522 8 L N 2.622 123.857 121.223 0.021 0.000 2.322 8 L HA 0.539 4.878 4.340 -0.001 0.000 0.269 8 L C -2.119 174.758 176.870 0.013 0.000 1.012 8 L CA -1.995 52.852 54.840 0.013 0.000 0.815 8 L CB 1.870 43.933 42.059 0.007 0.000 1.295 8 L HN 0.479 nan 8.230 nan 0.000 0.438 9 P HA 0.187 nan 4.420 nan 0.000 0.226 9 P C -0.481 176.823 177.300 0.006 0.000 1.832 9 P CA -0.328 62.779 63.100 0.012 0.000 1.092 9 P CB 0.274 31.980 31.700 0.011 0.000 1.873 10 V N 0.709 120.625 119.914 0.003 0.000 3.214 10 V HA 0.474 4.594 4.120 -0.001 0.000 0.306 10 V C -1.655 174.437 176.094 -0.004 0.000 1.078 10 V CA -1.758 60.538 62.300 -0.006 0.000 1.077 10 V CB -0.806 31.006 31.823 -0.018 0.000 1.121 10 V HN 0.174 nan 8.190 nan 0.000 0.468 11 P HA 0.065 nan 4.420 nan 0.000 0.278 11 P C 1.015 178.307 177.300 -0.013 0.000 1.268 11 P CA -0.206 62.889 63.100 -0.009 0.000 0.813 11 P CB 0.297 31.993 31.700 -0.007 0.000 1.180 12 L N 0.286 121.497 121.223 -0.019 0.000 1.948 12 L HA 0.052 4.391 4.340 -0.001 0.000 0.212 12 L C -1.176 175.688 176.870 -0.011 0.000 1.074 12 L CA 0.888 55.708 54.840 -0.034 0.000 0.753 12 L CB -1.363 40.670 42.059 -0.044 0.000 0.888 12 L HN 0.355 nan 8.230 nan 0.000 0.432 13 P HA 0.095 nan 4.420 nan 0.000 0.282 13 P C -0.938 176.382 177.300 0.033 0.000 1.274 13 P CA 0.021 63.143 63.100 0.036 0.000 0.770 13 P CB 0.677 32.410 31.700 0.055 0.000 0.867 14 R N 1.020 121.550 120.500 0.049 0.000 2.721 14 R HA 0.147 4.487 4.340 -0.001 0.000 0.296 14 R C 0.992 177.320 176.300 0.046 0.000 1.174 14 R CA -0.210 55.901 56.100 0.019 0.000 1.129 14 R CB -0.049 30.275 30.300 0.040 0.000 1.316 14 R HN 0.448 nan 8.270 nan 0.000 0.571 15 T N 0.181 114.798 114.554 0.104 0.000 2.855 15 T HA 0.045 4.395 4.350 -0.001 0.000 0.322 15 T C -0.315 174.481 174.700 0.160 0.000 1.088 15 T CA 0.251 62.488 62.100 0.228 0.000 1.104 15 T CB 0.254 69.241 68.868 0.198 0.000 0.996 15 T HN 0.036 nan 8.240 nan 0.000 0.549 16 F N 2.897 122.936 119.950 0.148 0.000 2.411 16 F HA 0.347 4.873 4.527 -0.002 0.000 0.352 16 F C 0.691 176.584 175.800 0.155 0.000 1.123 16 F CA -1.226 56.856 58.000 0.137 0.000 1.044 16 F CB 1.123 40.265 39.000 0.237 0.000 1.135 16 F HN 0.473 nan 8.300 nan 0.000 0.461 17 D N 3.345 123.821 120.400 0.126 0.000 2.351 17 D HA 0.151 4.790 4.640 -0.001 0.000 0.251 17 D C -0.756 175.521 176.300 -0.038 0.000 1.137 17 D CA 0.497 54.556 54.000 0.098 0.000 0.879 17 D CB 0.983 41.799 40.800 0.026 0.000 1.181 17 D HN 0.368 nan 8.370 nan 0.000 0.448 18 Y N 0.546 120.911 120.300 0.109 0.000 2.545 18 Y HA 0.353 4.902 4.550 -0.001 0.000 0.348 18 Y C -0.173 175.765 175.900 0.064 0.000 1.002 18 Y CA -1.145 57.010 58.100 0.091 0.000 1.039 18 Y CB 1.582 40.096 38.460 0.090 0.000 1.271 18 Y HN 0.173 nan 8.280 nan 0.000 0.467 19 L N 3.131 124.477 121.223 0.205 0.000 2.289 19 L HA 0.446 4.785 4.340 -0.001 0.000 0.285 19 L C -1.239 175.701 176.870 0.116 0.000 1.049 19 L CA -0.526 54.389 54.840 0.125 0.000 0.804 19 L CB 0.591 42.699 42.059 0.082 0.000 1.195 19 L HN 0.418 nan 8.230 nan 0.000 0.428 20 L N 6.915 128.188 121.223 0.083 0.000 2.331 20 L HA 0.386 4.726 4.340 -0.001 0.000 0.278 20 L C -1.609 175.288 176.870 0.044 0.000 1.106 20 L CA -1.279 53.596 54.840 0.059 0.000 0.824 20 L CB 0.349 42.434 42.059 0.043 0.000 1.142 20 L HN 0.533 nan 8.230 nan 0.000 0.443 21 P HA 0.002 nan 4.420 nan 0.000 0.286 21 P C -0.359 176.954 177.300 0.022 0.000 1.278 21 P CA -0.267 62.851 63.100 0.029 0.000 0.785 21 P CB 0.409 32.123 31.700 0.023 0.000 1.269 22 E N -0.223 119.988 120.200 0.017 0.000 2.259 22 E HA 0.352 4.701 4.350 -0.001 0.000 0.281 22 E C 0.731 177.337 176.600 0.009 0.000 1.027 22 E CA -0.042 56.366 56.400 0.013 0.000 0.838 22 E CB 0.181 29.888 29.700 0.012 0.000 1.066 22 E HN 0.752 nan 8.360 nan 0.000 0.401 23 G N 3.135 111.940 108.800 0.008 0.000 2.333 23 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.296 23 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.296 23 G C -0.041 174.860 174.900 0.002 0.000 1.059 23 G CA 0.741 45.843 45.100 0.004 0.000 1.050 23 G HN 0.461 nan 8.290 nan 0.000 0.508 24 M N 1.158 120.759 119.600 0.003 0.000 2.213 24 M HA 0.415 4.894 4.480 -0.001 0.000 0.243 24 M C -0.315 175.984 176.300 -0.001 0.000 0.979 24 M CA -0.403 54.897 55.300 -0.001 0.000 1.037 24 M CB 1.457 34.058 32.600 0.001 0.000 2.200 24 M HN 0.255 nan 8.290 nan 0.000 0.465 25 T N 3.586 118.135 114.554 -0.007 0.000 2.867 25 T HA 0.799 5.149 4.350 -0.001 0.000 0.282 25 T C -1.005 173.683 174.700 -0.021 0.000 1.000 25 T CA -0.436 61.658 62.100 -0.009 0.000 1.042 25 T CB 0.920 69.782 68.868 -0.010 0.000 0.973 25 T HN 0.623 nan 8.240 nan 0.000 0.465 26 V N 2.215 122.116 119.914 -0.022 0.000 2.760 26 V HA 0.693 4.812 4.120 -0.001 0.000 0.309 26 V C -0.739 175.325 176.094 -0.050 0.000 1.077 26 V CA -1.202 61.073 62.300 -0.041 0.000 0.910 26 V CB 1.667 33.468 31.823 -0.037 0.000 1.008 26 V HN 0.878 nan 8.190 nan 0.000 0.424 27 K N 2.834 123.184 120.400 -0.082 0.000 2.118 27 K HA 0.761 5.080 4.320 -0.001 0.000 0.267 27 K C 0.322 176.826 176.600 -0.160 0.000 0.991 27 K CA -0.173 56.051 56.287 -0.106 0.000 0.916 27 K CB 1.891 34.319 32.500 -0.120 0.000 1.041 27 K HN 1.113 nan 8.250 nan 0.000 0.455 28 A N 1.613 124.337 122.820 -0.161 0.000 2.507 28 A HA 0.322 4.641 4.320 -0.001 0.000 0.281 28 A C 1.008 178.244 177.584 -0.581 0.000 1.154 28 A CA 0.995 52.900 52.037 -0.220 0.000 0.828 28 A CB -1.158 17.779 19.000 -0.105 0.000 1.069 28 A HN 0.956 nan 8.150 nan 0.000 0.522 29 G N 0.930 109.364 108.800 -0.611 0.000 2.559 29 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.202 29 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.202 29 G C 0.090 174.684 174.900 -0.509 0.000 0.992 29 G CA -0.017 44.529 45.100 -0.923 0.000 0.764 29 G HN 0.897 nan 8.290 nan 0.000 0.525 30 C N 1.171 120.277 119.300 -0.324 0.000 2.364 30 C HA 0.812 5.271 4.460 -0.001 0.000 0.356 30 C C 0.939 175.817 174.990 -0.187 0.000 1.201 30 C CA -0.738 58.129 59.018 -0.251 0.000 2.227 30 C CB 0.843 28.474 27.740 -0.181 0.000 2.387 30 C HN 0.516 nan 8.230 nan 0.000 0.546 31 R N 0.792 121.177 120.500 -0.191 0.000 2.459 31 R HA 0.693 5.032 4.340 -0.001 0.000 0.281 31 R C -0.457 175.789 176.300 -0.091 0.000 1.050 31 R CA -0.234 55.785 56.100 -0.134 0.000 1.055 31 R CB 0.897 31.098 30.300 -0.165 0.000 1.045 31 R HN 0.705 nan 8.270 nan 0.000 0.495 32 V N -1.491 118.385 119.914 -0.063 0.000 3.147 32 V HA 0.578 4.697 4.120 -0.001 0.000 0.306 32 V C -0.840 175.195 176.094 -0.099 0.000 1.209 32 V CA -1.222 61.028 62.300 -0.083 0.000 1.023 32 V CB 2.151 33.914 31.823 -0.099 0.000 1.059 32 V HN 0.715 nan 8.190 nan 0.000 0.435 33 R N 1.243 121.681 120.500 -0.104 0.000 2.346 33 R HA 0.843 5.182 4.340 -0.001 0.000 0.311 33 R C -0.834 175.368 176.300 -0.163 0.000 0.983 33 R CA -0.258 55.778 56.100 -0.107 0.000 0.880 33 R CB 1.734 31.996 30.300 -0.064 0.000 1.100 33 R HN 1.179 nan 8.270 nan 0.000 0.453 34 V N 1.422 121.209 119.914 -0.212 0.000 3.130 34 V HA 0.693 4.812 4.120 -0.001 0.000 0.310 34 V C -2.845 173.227 176.094 -0.037 0.000 1.158 34 V CA -2.850 59.280 62.300 -0.284 0.000 1.029 34 V CB 2.129 33.374 31.823 -0.964 0.000 1.057 34 V HN 0.650 nan 8.190 nan 0.000 0.436 35 P HA 0.542 nan 4.420 nan 0.000 0.285 35 P C -1.464 176.068 177.300 0.386 0.000 1.259 35 P CA 0.104 63.346 63.100 0.237 0.000 0.794 35 P CB 0.447 32.280 31.700 0.222 0.000 0.940 36 F N 1.723 121.719 119.950 0.076 0.000 2.599 36 F HA 0.578 5.104 4.527 -0.002 0.000 0.311 36 F C 1.184 177.001 175.800 0.029 0.000 1.076 36 F CA 0.646 58.677 58.000 0.051 0.000 0.937 36 F CB 1.716 40.707 39.000 -0.016 0.000 1.282 36 F HN 0.610 nan 8.300 nan 0.000 0.460 37 G N 4.238 112.683 108.800 -0.592 0.000 5.059 37 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.336 37 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.336 37 G C 0.732 175.534 174.900 -0.164 0.000 1.364 37 G CA 1.303 46.177 45.100 -0.377 0.000 1.020 37 G HN 1.043 nan 8.290 nan 0.000 0.807 38 K N -1.708 118.652 120.400 -0.066 0.000 3.074 38 K HA 0.138 4.457 4.320 -0.001 0.000 0.199 38 K C 1.171 177.774 176.600 0.005 0.000 2.101 38 K CA 0.684 56.954 56.287 -0.028 0.000 1.479 38 K CB 0.080 32.559 32.500 -0.034 0.000 2.392 38 K HN 0.760 nan 8.250 nan 0.000 0.591 39 Q N 2.213 122.019 119.800 0.009 0.000 2.217 39 Q HA 0.249 4.588 4.340 -0.001 0.000 0.340 39 Q C -0.816 175.203 176.000 0.032 0.000 0.893 39 Q CA -0.555 55.260 55.803 0.020 0.000 1.142 39 Q CB 0.731 29.476 28.738 0.012 0.000 1.288 39 Q HN 0.383 nan 8.270 nan 0.000 0.426 40 Q N -0.617 119.215 119.800 0.053 0.000 2.482 40 Q HA 0.562 4.901 4.340 -0.001 0.000 0.286 40 Q C -1.486 174.567 176.000 0.089 0.000 1.007 40 Q CA -0.962 54.880 55.803 0.064 0.000 0.801 40 Q CB 1.768 30.550 28.738 0.073 0.000 1.455 40 Q HN 0.184 nan 8.270 nan 0.000 0.398 41 E N 0.543 120.777 120.200 0.057 0.000 2.320 41 E HA 0.696 5.046 4.350 -0.001 0.000 0.264 41 E C -1.021 175.574 176.600 -0.009 0.000 0.923 41 E CA -1.150 55.271 56.400 0.035 0.000 0.796 41 E CB 2.372 32.077 29.700 0.008 0.000 1.262 41 E HN 0.428 nan 8.360 nan 0.000 0.428 42 R N 0.723 121.183 120.500 -0.067 0.000 2.629 42 R HA 0.362 4.701 4.340 -0.001 0.000 0.266 42 R C -1.032 175.177 176.300 -0.152 0.000 1.051 42 R CA -0.896 55.118 56.100 -0.143 0.000 0.895 42 R CB 1.342 31.474 30.300 -0.279 0.000 1.246 42 R HN 0.412 nan 8.270 nan 0.000 0.459 43 I N 1.853 122.358 120.570 -0.108 0.000 2.441 43 I HA 0.321 4.491 4.170 -0.001 0.000 0.287 43 I C 0.929 177.056 176.117 0.016 0.000 1.049 43 I CA 0.357 61.648 61.300 -0.014 0.000 1.381 43 I CB 0.762 38.822 38.000 0.101 0.000 1.409 43 I HN 0.776 nan 8.210 nan 0.000 0.523 44 G N 6.505 115.340 108.800 0.059 0.000 2.730 44 G HA2 0.809 4.768 3.960 -0.001 0.000 0.289 44 G HA3 0.809 4.768 3.960 -0.001 0.000 0.289 44 G C -1.106 173.952 174.900 0.262 0.000 1.341 44 G CA -0.568 44.620 45.100 0.146 0.000 0.932 44 G HN 0.427 nan 8.290 nan 0.000 0.481 45 I N 0.541 121.298 120.570 0.313 0.000 2.466 45 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 45 I C -0.239 175.995 176.117 0.195 0.000 1.026 45 I CA -0.967 60.443 61.300 0.183 0.000 1.078 45 I CB 2.360 40.468 38.000 0.179 0.000 1.249 45 I HN 0.096 nan 8.210 nan 0.000 0.429 46 V N 7.043 127.016 119.914 0.099 0.000 2.529 46 V HA 0.008 4.128 4.120 -0.001 0.000 0.292 46 V C 0.965 177.192 176.094 0.222 0.000 1.028 46 V CA 0.084 62.456 62.300 0.119 0.000 1.074 46 V CB 1.228 33.068 31.823 0.029 0.000 0.958 46 V HN 0.627 nan 8.190 nan 0.000 0.481 47 V N 3.438 123.529 119.914 0.295 0.000 2.795 47 V HA 0.105 4.225 4.120 -0.001 0.000 0.243 47 V C 0.852 177.149 176.094 0.338 0.000 1.069 47 V CA 1.409 63.975 62.300 0.444 0.000 1.089 47 V CB 0.558 32.587 31.823 0.343 0.000 0.756 47 V HN 1.019 nan 8.190 nan 0.000 0.471 48 S N -1.652 114.173 115.700 0.209 0.000 2.643 48 S HA 0.739 5.208 4.470 -0.001 0.000 0.270 48 S C -1.331 173.333 174.600 0.108 0.000 1.166 48 S CA -0.650 57.641 58.200 0.151 0.000 0.815 48 S CB 2.567 65.856 63.200 0.150 0.000 1.139 48 S HN -0.068 nan 8.310 nan 0.000 0.472 49 V N 1.866 121.829 119.914 0.082 0.000 2.577 49 V HA 0.734 4.853 4.120 -0.001 0.000 0.294 49 V C -0.228 175.899 176.094 0.056 0.000 1.052 49 V CA -0.025 62.315 62.300 0.066 0.000 0.891 49 V CB 1.071 32.921 31.823 0.045 0.000 1.017 49 V HN 1.285 nan 8.190 nan 0.000 0.436 50 S N 1.785 117.519 115.700 0.056 0.000 2.810 50 S HA 0.559 5.028 4.470 -0.001 0.000 0.315 50 S C 0.136 174.760 174.600 0.040 0.000 1.138 50 S CA -0.461 57.766 58.200 0.045 0.000 0.889 50 S CB 2.527 65.754 63.200 0.045 0.000 1.236 50 S HN 0.584 nan 8.310 nan 0.000 0.548 51 D N -0.069 120.351 120.400 0.032 0.000 2.369 51 D HA 0.375 5.014 4.640 -0.001 0.000 0.211 51 D C 0.550 176.865 176.300 0.026 0.000 1.077 51 D CA 0.154 54.170 54.000 0.028 0.000 0.842 51 D CB 0.640 41.453 40.800 0.023 0.000 0.947 51 D HN 0.691 nan 8.370 nan 0.000 0.509 52 A N -0.320 122.516 122.820 0.027 0.000 2.282 52 A HA 0.675 4.995 4.320 -0.001 0.000 0.324 52 A C -0.411 177.186 177.584 0.023 0.000 1.119 52 A CA -0.480 51.570 52.037 0.022 0.000 0.880 52 A CB 1.728 20.740 19.000 0.019 0.000 1.294 52 A HN 0.022 nan 8.150 nan 0.000 0.493 53 S N -1.331 114.377 115.700 0.015 0.000 2.570 53 S HA 0.219 4.688 4.470 -0.001 0.000 0.286 53 S C 0.308 174.907 174.600 -0.002 0.000 1.143 53 S CA -0.008 58.198 58.200 0.010 0.000 0.921 53 S CB 1.288 64.494 63.200 0.010 0.000 1.108 53 S HN 0.822 nan 8.310 nan 0.000 0.456 54 E N 2.064 122.259 120.200 -0.009 0.000 2.171 54 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 54 E C -0.070 176.517 176.600 -0.021 0.000 0.997 54 E CA 1.290 57.679 56.400 -0.018 0.000 0.810 54 E CB 0.071 29.752 29.700 -0.031 0.000 0.738 54 E HN 0.532 nan 8.360 nan 0.000 0.467 55 L N 0.106 121.315 121.223 -0.024 0.000 2.332 55 L HA 0.365 4.704 4.340 -0.001 0.000 0.269 55 L C -2.260 174.601 176.870 -0.015 0.000 1.016 55 L CA -2.281 52.544 54.840 -0.024 0.000 0.809 55 L CB 0.970 43.007 42.059 -0.036 0.000 1.280 55 L HN -0.180 nan 8.230 nan 0.000 0.447 56 P HA 0.064 nan 4.420 nan 0.000 0.263 56 P C 0.284 177.581 177.300 -0.005 0.000 1.195 56 P CA -0.221 62.874 63.100 -0.007 0.000 0.762 56 P CB 0.347 32.043 31.700 -0.008 0.000 0.799 57 L N 2.315 123.539 121.223 0.001 0.000 2.651 57 L HA -0.124 4.215 4.340 -0.001 0.000 0.236 57 L C 1.754 178.628 176.870 0.007 0.000 1.173 57 L CA 1.471 56.315 54.840 0.007 0.000 0.843 57 L CB -1.224 40.842 42.059 0.012 0.000 0.964 57 L HN 0.482 nan 8.230 nan 0.000 0.454 58 N N -0.035 118.666 118.700 0.003 0.000 2.280 58 N HA -0.070 4.669 4.740 -0.001 0.000 0.192 58 N C 1.174 176.684 175.510 0.000 0.000 1.109 58 N CA 0.297 53.349 53.050 0.004 0.000 0.855 58 N CB 0.553 39.042 38.487 0.002 0.000 0.974 58 N HN 0.529 nan 8.380 nan 0.000 0.482 59 E N 0.416 120.612 120.200 -0.006 0.000 2.603 59 E HA 0.116 4.465 4.350 -0.001 0.000 0.211 59 E C -0.288 176.297 176.600 -0.024 0.000 0.995 59 E CA -0.177 56.215 56.400 -0.014 0.000 0.990 59 E CB 0.328 30.017 29.700 -0.018 0.000 1.036 59 E HN 0.291 nan 8.360 nan 0.000 0.475 60 L N -0.382 120.829 121.223 -0.019 0.000 2.333 60 L HA 0.688 5.027 4.340 -0.001 0.000 0.280 60 L C -0.513 176.356 176.870 -0.001 0.000 1.004 60 L CA -1.368 53.447 54.840 -0.040 0.000 0.820 60 L CB 1.360 43.390 42.059 -0.048 0.000 1.247 60 L HN -0.304 nan 8.230 nan 0.000 0.416 61 K N 2.474 122.871 120.400 -0.005 0.000 2.508 61 K HA 0.334 4.653 4.320 -0.001 0.000 0.273 61 K C 0.113 176.822 176.600 0.183 0.000 0.964 61 K CA 0.718 57.062 56.287 0.095 0.000 0.948 61 K CB 0.508 33.103 32.500 0.159 0.000 0.917 61 K HN 0.853 nan 8.250 nan 0.000 0.512 62 A N 1.601 124.523 122.820 0.170 0.000 2.305 62 A HA 0.418 4.737 4.320 -0.001 0.000 0.322 62 A C -0.583 177.093 177.584 0.154 0.000 1.187 62 A CA -0.871 51.258 52.037 0.154 0.000 0.825 62 A CB 0.705 19.759 19.000 0.088 0.000 1.164 62 A HN 0.408 nan 8.150 nan 0.000 0.498 63 V N 3.090 123.077 119.914 0.122 0.000 2.814 63 V HA -0.053 4.066 4.120 -0.001 0.000 0.307 63 V C 1.551 177.652 176.094 0.011 0.000 1.089 63 V CA 0.457 62.770 62.300 0.022 0.000 1.212 63 V CB 0.795 32.615 31.823 -0.004 0.000 0.912 63 V HN 0.727 nan 8.190 nan 0.000 0.497 64 V N 3.174 123.076 119.914 -0.019 0.000 2.331 64 V HA 0.067 4.186 4.120 -0.001 0.000 0.242 64 V C 0.691 176.775 176.094 -0.018 0.000 1.034 64 V CA 1.356 63.650 62.300 -0.010 0.000 1.027 64 V CB -0.325 31.490 31.823 -0.015 0.000 0.667 64 V HN 1.025 nan 8.190 nan 0.000 0.457 65 E N -1.410 118.769 120.200 -0.034 0.000 2.412 65 E HA 0.482 4.832 4.350 -0.001 0.000 0.279 65 E C -1.651 174.921 176.600 -0.046 0.000 0.984 65 E CA -0.572 55.807 56.400 -0.034 0.000 0.788 65 E CB 2.953 32.634 29.700 -0.032 0.000 1.277 65 E HN -0.060 nan 8.360 nan 0.000 0.455 66 V N 4.123 124.010 119.914 -0.044 0.000 2.294 66 V HA 0.220 4.339 4.120 -0.001 0.000 0.272 66 V C 0.304 176.362 176.094 -0.060 0.000 1.027 66 V CA -0.222 62.045 62.300 -0.055 0.000 0.823 66 V CB 0.209 32.002 31.823 -0.050 0.000 1.030 66 V HN 0.724 nan 8.190 nan 0.000 0.457 67 L N 4.612 125.793 121.223 -0.070 0.000 2.551 67 L HA 0.247 4.586 4.340 -0.001 0.000 0.228 67 L C 0.199 177.016 176.870 -0.088 0.000 1.153 67 L CA 0.709 55.505 54.840 -0.073 0.000 0.851 67 L CB -0.156 41.857 42.059 -0.077 0.000 0.959 67 L HN 0.613 nan 8.230 nan 0.000 0.451 68 D N -1.706 118.635 120.400 -0.099 0.000 2.936 68 D HA 0.134 4.774 4.640 -0.001 0.000 0.238 68 D C 0.559 176.800 176.300 -0.098 0.000 1.248 68 D CA 0.088 54.021 54.000 -0.112 0.000 0.903 68 D CB 2.138 42.842 40.800 -0.161 0.000 1.544 68 D HN -0.123 nan 8.370 nan 0.000 0.543 69 S N 1.509 117.160 115.700 -0.083 0.000 2.414 69 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 69 S C 0.634 175.186 174.600 -0.080 0.000 1.022 69 S CA 0.380 58.539 58.200 -0.069 0.000 0.958 69 S CB 0.038 63.207 63.200 -0.052 0.000 0.797 69 S HN 0.622 nan 8.310 nan 0.000 0.493 70 E N 0.624 120.766 120.200 -0.097 0.000 2.343 70 E HA 0.599 4.948 4.350 -0.001 0.000 0.270 70 E C -3.400 173.098 176.600 -0.170 0.000 0.895 70 E CA -2.993 53.340 56.400 -0.112 0.000 0.767 70 E CB 0.850 30.504 29.700 -0.076 0.000 1.248 70 E HN -0.098 nan 8.360 nan 0.000 0.440 71 P HA -0.111 nan 4.420 nan 0.000 0.261 71 P C 0.373 177.509 177.300 -0.272 0.000 1.183 71 P CA -0.019 62.892 63.100 -0.316 0.000 0.761 71 P CB 0.787 32.250 31.700 -0.395 0.000 0.785 72 V N 4.688 124.385 119.914 -0.362 0.000 3.573 72 V HA 0.121 4.241 4.120 -0.001 0.000 0.270 72 V C -0.042 175.952 176.094 -0.166 0.000 1.221 72 V CA 0.667 62.777 62.300 -0.317 0.000 1.163 72 V CB -1.079 30.476 31.823 -0.447 0.000 0.847 72 V HN 0.325 nan 8.190 nan 0.000 0.468 73 F N 0.185 120.081 119.950 -0.090 0.000 2.508 73 F HA 0.419 4.946 4.527 -0.001 0.000 0.325 73 F C 0.912 176.665 175.800 -0.077 0.000 1.090 73 F CA -1.190 56.811 58.000 0.001 0.000 0.945 73 F CB 1.730 40.854 39.000 0.207 0.000 1.156 73 F HN -0.203 nan 8.300 nan 0.000 0.463 74 T N 1.502 116.176 114.554 0.201 0.000 2.926 74 T HA -0.026 4.324 4.350 -0.001 0.000 0.307 74 T C 0.893 175.652 174.700 0.099 0.000 1.059 74 T CA -0.038 62.120 62.100 0.096 0.000 1.122 74 T CB 0.416 69.370 68.868 0.143 0.000 0.972 74 T HN 0.518 nan 8.240 nan 0.000 0.545 75 H N 0.979 120.128 119.070 0.132 0.000 2.460 75 H HA -0.091 4.464 4.556 -0.001 0.000 0.297 75 H C 2.400 177.833 175.328 0.176 0.000 1.103 75 H CA 1.658 57.792 56.048 0.143 0.000 1.292 75 H CB -0.162 29.645 29.762 0.076 0.000 1.376 75 H HN 0.596 nan 8.280 nan 0.000 0.531 76 S N -0.377 115.469 115.700 0.244 0.000 2.356 76 S HA -0.081 4.388 4.470 -0.001 0.000 0.219 76 S C 2.294 176.973 174.600 0.132 0.000 1.036 76 S CA 0.694 58.987 58.200 0.155 0.000 0.965 76 S CB -0.732 62.530 63.200 0.104 0.000 0.864 76 S HN 0.169 nan 8.310 nan 0.000 0.471 77 V N 1.625 121.610 119.914 0.120 0.000 2.250 77 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 77 V C 2.253 178.378 176.094 0.051 0.000 1.060 77 V CA 2.254 64.584 62.300 0.050 0.000 1.030 77 V CB -1.109 30.721 31.823 0.012 0.000 0.643 77 V HN 0.699 nan 8.190 nan 0.000 0.445 78 W N 1.104 122.389 121.300 -0.025 0.000 2.311 78 W HA -0.275 4.385 4.660 -0.001 0.000 0.326 78 W C 2.778 179.327 176.519 0.051 0.000 1.239 78 W CA 2.362 59.718 57.345 0.018 0.000 1.258 78 W CB -0.537 28.981 29.460 0.097 0.000 1.165 78 W HN 0.142 nan 8.180 nan 0.000 0.466 79 R N 0.508 121.144 120.500 0.227 0.000 2.133 79 R HA -0.253 4.086 4.340 -0.001 0.000 0.247 79 R C 2.595 178.918 176.300 0.039 0.000 1.151 79 R CA 2.039 58.209 56.100 0.117 0.000 0.971 79 R CB -0.848 29.541 30.300 0.147 0.000 0.866 79 R HN 0.350 nan 8.270 nan 0.000 0.447 80 L N 0.526 121.776 121.223 0.046 0.000 1.973 80 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 80 L C 2.287 179.238 176.870 0.135 0.000 1.073 80 L CA 1.362 56.266 54.840 0.107 0.000 0.746 80 L CB -0.397 41.707 42.059 0.074 0.000 0.891 80 L HN 0.288 nan 8.230 nan 0.000 0.433 81 L N -0.197 120.998 121.223 -0.047 0.000 2.010 81 L HA -0.352 3.987 4.340 -0.001 0.000 0.219 81 L C 2.630 179.406 176.870 -0.157 0.000 1.077 81 L CA 1.689 56.448 54.840 -0.135 0.000 0.773 81 L CB -0.901 40.961 42.059 -0.328 0.000 0.892 81 L HN 0.366 nan 8.230 nan 0.000 0.436 82 L N -1.562 119.481 121.223 -0.301 0.000 2.013 82 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 82 L C 2.512 179.335 176.870 -0.077 0.000 1.073 82 L CA 1.923 56.610 54.840 -0.256 0.000 0.753 82 L CB -0.869 40.986 42.059 -0.339 0.000 0.890 82 L HN 0.485 nan 8.230 nan 0.000 0.432 83 W N 1.261 122.476 121.300 -0.141 0.000 2.332 83 W HA -0.280 4.380 4.660 -0.000 0.000 0.321 83 W C 2.629 179.119 176.519 -0.049 0.000 1.219 83 W CA 2.052 59.339 57.345 -0.096 0.000 1.277 83 W CB -0.564 28.832 29.460 -0.106 0.000 1.161 83 W HN 0.136 nan 8.180 nan 0.000 0.476 84 A N 1.383 124.049 122.820 -0.257 0.000 1.894 84 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 84 A C 2.234 179.629 177.584 -0.316 0.000 1.237 84 A CA 3.649 55.418 52.037 -0.446 0.000 0.660 84 A CB -1.839 17.186 19.000 0.041 0.000 0.835 84 A HN 0.760 nan 8.150 nan 0.000 0.461 85 A N -0.364 122.360 122.820 -0.160 0.000 1.873 85 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 85 A C 2.003 179.450 177.584 -0.227 0.000 1.193 85 A CA 2.318 54.292 52.037 -0.104 0.000 0.629 85 A CB -0.809 18.154 19.000 -0.062 0.000 0.826 85 A HN 0.747 nan 8.150 nan 0.000 0.447 86 D N -2.012 118.219 120.400 -0.283 0.000 2.084 86 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 86 D C 1.886 177.890 176.300 -0.493 0.000 0.990 86 D CA 1.715 55.517 54.000 -0.331 0.000 0.826 86 D CB -0.378 40.295 40.800 -0.210 0.000 0.971 86 D HN 0.458 nan 8.370 nan 0.000 0.453 87 Y N 0.315 120.141 120.300 -0.789 0.000 2.165 87 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 87 Y C 1.367 176.833 175.900 -0.722 0.000 1.155 87 Y CA 1.720 59.290 58.100 -0.882 0.000 1.164 87 Y CB -0.548 36.990 38.460 -1.535 0.000 0.978 87 Y HN 0.073 nan 8.280 nan 0.000 0.513 88 Y N -0.790 119.198 120.300 -0.520 0.000 2.493 88 Y HA 0.170 4.719 4.550 -0.002 0.000 0.275 88 Y C -0.132 175.461 175.900 -0.511 0.000 1.183 88 Y CA -0.032 57.749 58.100 -0.532 0.000 1.258 88 Y CB -0.536 37.533 38.460 -0.651 0.000 1.108 88 Y HN 0.149 nan 8.280 nan 0.000 0.521 89 H N -0.456 118.382 119.070 -0.387 0.000 2.591 89 H HA -0.217 4.339 4.556 -0.000 0.000 0.325 89 H C -0.799 174.466 175.328 -0.106 0.000 1.096 89 H CA 0.441 56.358 56.048 -0.219 0.000 1.108 89 H CB -2.176 27.495 29.762 -0.152 0.000 1.590 89 H HN 0.584 nan 8.280 nan 0.000 0.399 90 H N -0.562 118.526 119.070 0.030 0.000 2.690 90 H HA 0.343 4.898 4.556 -0.002 0.000 0.368 90 H C -2.252 173.087 175.328 0.017 0.000 1.150 90 H CA -2.623 53.444 56.048 0.031 0.000 1.174 90 H CB 1.776 31.552 29.762 0.024 0.000 1.684 90 H HN 0.082 nan 8.280 nan 0.000 0.538 91 P HA -0.074 nan 4.420 nan 0.000 0.266 91 P C 0.711 178.076 177.300 0.109 0.000 1.215 91 P CA 0.119 63.287 63.100 0.113 0.000 0.763 91 P CB 0.489 32.250 31.700 0.101 0.000 0.806 92 I N 4.750 125.371 120.570 0.084 0.000 2.145 92 I HA -0.224 3.945 4.170 -0.001 0.000 0.244 92 I C 2.013 178.206 176.117 0.127 0.000 1.075 92 I CA 2.293 63.636 61.300 0.070 0.000 1.332 92 I CB -1.134 36.901 38.000 0.058 0.000 1.033 92 I HN 0.474 nan 8.210 nan 0.000 0.410 93 G N -0.394 108.493 108.800 0.145 0.000 2.418 93 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.217 93 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.217 93 G C 1.509 176.514 174.900 0.176 0.000 1.158 93 G CA 0.972 46.176 45.100 0.174 0.000 0.771 93 G HN 0.499 nan 8.290 nan 0.000 0.545 94 D N 0.522 120.998 120.400 0.125 0.000 2.104 94 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 94 D C 2.669 179.130 176.300 0.268 0.000 0.994 94 D CA 1.259 55.368 54.000 0.182 0.000 0.830 94 D CB -0.437 40.459 40.800 0.159 0.000 0.959 94 D HN 0.185 nan 8.370 nan 0.000 0.452 95 V N 0.979 121.003 119.914 0.184 0.000 2.237 95 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 95 V C 2.915 179.089 176.094 0.133 0.000 1.046 95 V CA 1.460 63.845 62.300 0.140 0.000 1.007 95 V CB -0.631 31.238 31.823 0.076 0.000 0.638 95 V HN 0.270 nan 8.190 nan 0.000 0.445 96 L N -1.345 119.967 121.223 0.148 0.000 2.012 96 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 96 L C 2.465 179.454 176.870 0.199 0.000 1.073 96 L CA 1.859 56.807 54.840 0.179 0.000 0.748 96 L CB -0.679 41.569 42.059 0.315 0.000 0.891 96 L HN 0.257 nan 8.230 nan 0.000 0.431 97 F N -1.054 118.943 119.950 0.079 0.000 2.325 97 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 97 F C 2.689 178.459 175.800 -0.049 0.000 1.090 97 F CA 1.021 59.018 58.000 -0.005 0.000 1.392 97 F CB -0.441 38.478 39.000 -0.134 0.000 1.053 97 F HN 0.133 nan 8.300 nan 0.000 0.521 98 H N -1.117 118.067 119.070 0.191 0.000 2.436 98 H HA 0.171 4.726 4.556 -0.001 0.000 0.294 98 H C 2.253 177.615 175.328 0.056 0.000 1.048 98 H CA 1.141 57.247 56.048 0.096 0.000 1.353 98 H CB -0.353 29.438 29.762 0.048 0.000 1.414 98 H HN 0.219 nan 8.280 nan 0.000 0.536 99 A N 0.847 123.759 122.820 0.153 0.000 2.119 99 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 99 A C 2.391 180.008 177.584 0.055 0.000 1.152 99 A CA 0.351 52.418 52.037 0.049 0.000 0.708 99 A CB -0.402 18.562 19.000 -0.059 0.000 0.805 99 A HN 0.233 nan 8.150 nan 0.000 0.460 100 L N 0.653 121.952 121.223 0.126 0.000 1.961 100 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 100 L C -0.799 176.140 176.870 0.115 0.000 1.072 100 L CA 2.368 57.324 54.840 0.194 0.000 0.749 100 L CB -1.239 40.880 42.059 0.099 0.000 0.889 100 L HN 0.123 nan 8.230 nan 0.000 0.432 101 P HA -0.193 nan 4.420 nan 0.000 0.217 101 P C 1.861 179.196 177.300 0.058 0.000 1.148 101 P CA 1.793 64.930 63.100 0.062 0.000 0.834 101 P CB -0.080 31.660 31.700 0.066 0.000 0.783 102 I N -1.775 118.832 120.570 0.061 0.000 2.400 102 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 102 I C 2.210 178.354 176.117 0.046 0.000 1.109 102 I CA 0.611 61.938 61.300 0.045 0.000 1.425 102 I CB -0.574 37.448 38.000 0.037 0.000 1.094 102 I HN -0.082 nan 8.210 nan 0.000 0.425 103 L N 1.205 122.464 121.223 0.059 0.000 2.189 103 L HA -0.106 4.233 4.340 -0.001 0.000 0.214 103 L C 1.005 177.918 176.870 0.072 0.000 1.097 103 L CA 1.839 56.721 54.840 0.069 0.000 0.764 103 L CB -0.504 41.625 42.059 0.117 0.000 0.900 103 L HN 0.230 nan 8.230 nan 0.000 0.436 104 L N 0.400 121.663 121.223 0.066 0.000 2.506 104 L HA 0.355 4.695 4.340 -0.001 0.000 0.247 104 L C 0.138 177.028 176.870 0.034 0.000 1.141 104 L CA -0.121 54.748 54.840 0.048 0.000 0.973 104 L CB 0.627 42.711 42.059 0.042 0.000 1.319 104 L HN 0.045 nan 8.230 nan 0.000 0.455 105 R N 0.000 120.518 120.500 0.030 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 105 R CA 0.000 56.114 56.100 0.023 0.000 0.921 105 R CB 0.000 30.314 30.300 0.024 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535