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 2voh_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMAESE LMHIHSLAEH YLQYVLQVPA FESAPSQACR VLQRVAFSVQ DATA SEQUENCE KEVEKNLKSY LDDFHVESID TARIIFNQVM EKEFEDGIIN WGRIVTIFAF DATA SEQUENCE GGVLLKKLKQ EQIALDVSAY KQVSSFVAEF IMNNTGEWIR QNGGWEDGFI DATA SEQUENCE KKFEP 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 4.000 3.960 0.066 0.000 0.244 -4 G C 0.000 174.907 174.900 0.012 0.000 0.946 -4 G CA 0.000 45.106 45.100 0.009 0.000 0.502 -3 P HA 0.053 nan 4.420 nan 0.000 0.216 -3 P C 1.685 178.995 177.300 0.016 0.000 1.150 -3 P CA 1.063 64.171 63.100 0.013 0.000 0.837 -3 P CB 0.163 31.871 31.700 0.013 0.000 0.786 -2 L N -2.001 119.234 121.223 0.020 0.000 2.529 -2 L HA 0.279 4.659 4.340 0.066 0.000 0.223 -2 L C 1.091 177.976 176.870 0.025 0.000 1.113 -2 L CA 0.386 55.241 54.840 0.025 0.000 0.861 -2 L CB -0.780 41.299 42.059 0.034 0.000 1.012 -2 L HN 0.117 nan 8.230 nan 0.000 0.461 -1 G N -0.136 108.678 108.800 0.022 0.000 2.733 -1 G HA2 -0.266 3.733 3.960 0.066 0.000 0.686 -1 G HA3 -0.266 3.733 3.960 0.066 0.000 0.686 -1 G C 0.473 175.390 174.900 0.028 0.000 1.373 -1 G CA -0.062 45.051 45.100 0.023 0.000 0.838 -1 G HN 0.053 nan 8.290 nan 0.000 0.588 0 S N 0.259 115.975 115.700 0.027 0.000 2.359 0 S HA -0.217 4.292 4.470 0.066 0.000 0.224 0 S C 2.476 177.102 174.600 0.043 0.000 1.035 0 S CA 2.491 60.709 58.200 0.031 0.000 1.018 0 S CB -0.323 62.892 63.200 0.026 0.000 0.876 0 S HN 0.919 nan 8.310 nan 0.000 0.448 1 M N 0.787 120.414 119.600 0.045 0.000 2.077 1 M HA -0.009 4.510 4.480 0.066 0.000 0.261 1 M C 2.178 178.523 176.300 0.074 0.000 1.070 1 M CA 1.802 57.137 55.300 0.059 0.000 1.125 1 M CB -0.495 32.136 32.600 0.051 0.000 1.339 1 M HN 0.426 nan 8.290 nan 0.000 0.409 2 A N -0.149 122.709 122.820 0.063 0.000 1.933 2 A HA -0.198 4.162 4.320 0.066 0.000 0.218 2 A C 1.839 179.473 177.584 0.083 0.000 1.175 2 A CA 2.021 54.101 52.037 0.072 0.000 0.628 2 A CB -0.839 18.193 19.000 0.053 0.000 0.814 2 A HN 0.664 nan 8.150 nan 0.000 0.444 3 E N -0.169 120.071 120.200 0.066 0.000 2.058 3 E HA -0.131 4.259 4.350 0.066 0.000 0.194 3 E C 2.362 179.010 176.600 0.080 0.000 0.997 3 E CA 1.489 57.926 56.400 0.062 0.000 0.801 3 E CB -0.128 29.595 29.700 0.039 0.000 0.746 3 E HN 0.579 nan 8.360 nan 0.000 0.450 4 S N 0.589 116.338 115.700 0.082 0.000 2.370 4 S HA -0.214 4.295 4.470 0.066 0.000 0.226 4 S C 1.769 176.470 174.600 0.167 0.000 1.033 4 S CA 1.275 59.534 58.200 0.098 0.000 1.011 4 S CB -0.251 63.002 63.200 0.089 0.000 0.852 4 S HN 0.281 nan 8.310 nan 0.000 0.457 5 E N 0.504 120.816 120.200 0.188 0.000 2.051 5 E HA -0.152 4.238 4.350 0.066 0.000 0.192 5 E C 2.113 178.871 176.600 0.264 0.000 0.991 5 E CA 1.042 57.597 56.400 0.258 0.000 0.799 5 E CB -0.244 29.581 29.700 0.207 0.000 0.748 5 E HN 0.259 nan 8.360 nan 0.000 0.449 6 L N 0.679 122.025 121.223 0.207 0.000 2.046 6 L HA -0.175 4.205 4.340 0.066 0.000 0.208 6 L C 2.125 179.168 176.870 0.288 0.000 1.077 6 L CA 1.661 56.645 54.840 0.239 0.000 0.747 6 L CB -0.277 41.899 42.059 0.195 0.000 0.896 6 L HN 0.148 nan 8.230 nan 0.000 0.432 7 M N -1.343 118.367 119.600 0.184 0.000 2.117 7 M HA -0.265 4.255 4.480 0.066 0.000 0.262 7 M C 2.386 178.784 176.300 0.164 0.000 1.065 7 M CA 1.922 57.298 55.300 0.127 0.000 1.114 7 M CB -1.443 31.188 32.600 0.051 0.000 1.361 7 M HN 0.505 nan 8.290 nan 0.000 0.408 8 H N 0.127 119.234 119.070 0.063 0.000 2.290 8 H HA -0.127 4.470 4.556 0.068 0.000 0.298 8 H C 2.141 177.413 175.328 -0.093 0.000 1.087 8 H CA 1.631 57.666 56.048 -0.022 0.000 1.291 8 H CB 0.165 29.944 29.762 0.029 0.000 1.369 8 H HN 0.237 nan 8.280 nan 0.000 0.492 9 I N 0.004 120.667 120.570 0.155 0.000 2.208 9 I HA -0.341 3.868 4.170 0.066 0.000 0.245 9 I C 2.434 178.580 176.117 0.048 0.000 1.097 9 I CA 1.215 62.563 61.300 0.080 0.000 1.363 9 I CB -0.419 37.700 38.000 0.198 0.000 1.051 9 I HN 0.468 nan 8.210 nan 0.000 0.413 10 H N -0.385 118.709 119.070 0.040 0.000 2.319 10 H HA -0.187 4.409 4.556 0.067 0.000 0.299 10 H C 2.616 177.901 175.328 -0.071 0.000 1.092 10 H CA 2.080 58.130 56.048 0.004 0.000 1.302 10 H CB -0.134 29.632 29.762 0.005 0.000 1.373 10 H HN 0.290 nan 8.280 nan 0.000 0.497 11 S N 0.271 115.967 115.700 -0.006 0.000 2.356 11 S HA -0.106 4.404 4.470 0.066 0.000 0.223 11 S C 2.418 176.729 174.600 -0.482 0.000 1.032 11 S CA 0.838 58.851 58.200 -0.312 0.000 1.005 11 S CB -0.349 62.704 63.200 -0.245 0.000 0.867 11 S HN 0.253 nan 8.310 nan 0.000 0.449 12 L N 1.010 122.084 121.223 -0.249 0.000 2.012 12 L HA -0.119 4.260 4.340 0.066 0.000 0.210 12 L C 2.963 179.810 176.870 -0.039 0.000 1.073 12 L CA 1.415 56.101 54.840 -0.258 0.000 0.748 12 L CB -0.707 41.030 42.059 -0.537 0.000 0.891 12 L HN 0.440 nan 8.230 nan 0.000 0.431 13 A N 0.543 123.460 122.820 0.161 0.000 1.873 13 A HA -0.233 4.127 4.320 0.066 0.000 0.215 13 A C 2.216 179.903 177.584 0.171 0.000 1.186 13 A CA 1.760 53.982 52.037 0.308 0.000 0.616 13 A CB -0.605 18.477 19.000 0.137 0.000 0.823 13 A HN 0.622 nan 8.150 nan 0.000 0.442 14 E N -0.593 119.647 120.200 0.066 0.000 2.106 14 E HA -0.250 4.140 4.350 0.066 0.000 0.192 14 E C 1.703 178.392 176.600 0.149 0.000 0.984 14 E CA 1.367 57.826 56.400 0.098 0.000 0.806 14 E CB -0.764 29.010 29.700 0.123 0.000 0.750 14 E HN 0.848 nan 8.360 nan 0.000 0.458 15 H N -0.929 118.175 119.070 0.056 0.000 2.353 15 H HA -0.148 4.447 4.556 0.064 0.000 0.300 15 H C 1.951 177.289 175.328 0.016 0.000 1.090 15 H CA 1.318 57.375 56.048 0.014 0.000 1.327 15 H CB -0.152 29.606 29.762 -0.007 0.000 1.383 15 H HN 0.202 nan 8.280 nan 0.000 0.508 16 Y N 1.693 122.043 120.300 0.082 0.000 2.145 16 Y HA -0.207 4.385 4.550 0.070 0.000 0.286 16 Y C 2.190 178.162 175.900 0.120 0.000 1.145 16 Y CA 1.220 59.360 58.100 0.066 0.000 1.148 16 Y CB -0.513 37.959 38.460 0.020 0.000 0.981 16 Y HN 0.049 nan 8.280 nan 0.000 0.507 17 L N -0.142 121.036 121.223 -0.076 0.000 2.083 17 L HA -0.254 4.126 4.340 0.066 0.000 0.209 17 L C 2.489 179.204 176.870 -0.258 0.000 1.083 17 L CA 1.571 56.301 54.840 -0.182 0.000 0.752 17 L CB -0.628 41.416 42.059 -0.025 0.000 0.899 17 L HN 0.289 nan 8.230 nan 0.000 0.433 18 Q N -1.171 118.490 119.800 -0.232 0.000 2.124 18 Q HA -0.249 4.131 4.340 0.066 0.000 0.202 18 Q C 2.077 177.919 176.000 -0.263 0.000 0.977 18 Q CA 1.785 57.388 55.803 -0.332 0.000 0.850 18 Q CB -0.250 28.324 28.738 -0.273 0.000 0.901 18 Q HN 0.455 nan 8.270 nan 0.000 0.429 19 Y N 0.883 120.977 120.300 -0.343 0.000 2.114 19 Y HA -0.263 4.324 4.550 0.061 0.000 0.284 19 Y C 2.109 177.764 175.900 -0.408 0.000 1.143 19 Y CA 1.269 59.148 58.100 -0.368 0.000 1.135 19 Y CB -0.506 37.748 38.460 -0.344 0.000 0.980 19 Y HN -0.170 nan 8.280 nan 0.000 0.499 20 V N 0.878 120.476 119.914 -0.527 0.000 2.250 20 V HA -0.382 3.777 4.120 0.066 0.000 0.250 20 V C 2.492 178.400 176.094 -0.309 0.000 1.060 20 V CA 2.413 64.457 62.300 -0.427 0.000 1.030 20 V CB -0.857 30.737 31.823 -0.381 0.000 0.643 20 V HN 0.493 nan 8.190 nan 0.000 0.445 21 L N -0.932 120.124 121.223 -0.278 0.000 2.376 21 L HA -0.048 4.332 4.340 0.066 0.000 0.219 21 L C 1.063 177.802 176.870 -0.218 0.000 1.133 21 L CA 0.618 55.335 54.840 -0.205 0.000 0.816 21 L CB -0.454 41.491 42.059 -0.191 0.000 0.933 21 L HN 0.528 nan 8.230 nan 0.000 0.449 22 Q N -0.687 118.936 119.800 -0.295 0.000 2.470 22 Q HA -0.148 4.232 4.340 0.066 0.000 0.290 22 Q C -0.464 175.409 176.000 -0.212 0.000 1.353 22 Q CA -0.171 55.471 55.803 -0.269 0.000 0.787 22 Q CB -2.127 26.477 28.738 -0.222 0.000 1.158 22 Q HN 0.198 nan 8.270 nan 0.000 0.426 23 V N 1.502 121.267 119.914 -0.248 0.000 2.521 23 V HA 0.141 4.300 4.120 0.066 0.000 0.286 23 V C -1.397 174.561 176.094 -0.227 0.000 1.034 23 V CA -0.997 61.171 62.300 -0.221 0.000 1.045 23 V CB 0.460 32.080 31.823 -0.339 0.000 0.974 23 V HN 0.177 nan 8.190 nan 0.000 0.480 24 P HA 0.113 nan 4.420 nan 0.000 0.255 24 P C -0.045 176.970 177.300 -0.476 0.000 1.173 24 P CA 0.493 63.467 63.100 -0.210 0.000 0.780 24 P CB 0.239 31.891 31.700 -0.080 0.000 0.758 25 A N 3.279 125.723 122.820 -0.628 0.000 2.246 25 A HA 0.660 5.019 4.320 0.066 0.000 0.291 25 A C -0.195 176.890 177.584 -0.832 0.000 1.103 25 A CA -0.473 50.852 52.037 -1.188 0.000 0.844 25 A CB 0.201 18.791 19.000 -0.683 0.000 1.136 25 A HN 0.500 nan 8.150 nan 0.000 0.500 26 F N -1.639 118.280 119.950 -0.052 0.000 2.576 26 F HA 0.480 5.047 4.527 0.067 0.000 0.365 26 F C 0.072 175.848 175.800 -0.039 0.000 1.506 26 F CA -0.547 57.430 58.000 -0.038 0.000 1.113 26 F CB -0.216 38.765 39.000 -0.032 0.000 1.293 26 F HN 0.587 nan 8.300 nan 0.000 0.540 27 E N 0.016 120.240 120.200 0.040 0.000 2.403 27 E HA -0.235 4.155 4.350 0.066 0.000 0.241 27 E C 0.530 177.155 176.600 0.041 0.000 1.201 27 E CA 0.906 57.319 56.400 0.022 0.000 0.721 27 E CB -1.598 28.120 29.700 0.031 0.000 1.245 27 E HN 0.660 nan 8.360 nan 0.000 0.392 28 S N -1.049 114.680 115.700 0.047 0.000 2.624 28 S HA 0.623 5.133 4.470 0.066 0.000 0.263 28 S C 0.468 175.059 174.600 -0.016 0.000 1.287 28 S CA -0.379 57.851 58.200 0.051 0.000 0.990 28 S CB 1.885 65.136 63.200 0.086 0.000 0.950 28 S HN 0.672 nan 8.310 nan 0.000 0.561 29 A N 2.351 125.161 122.820 -0.016 0.000 2.664 29 A HA 0.575 4.934 4.320 0.066 0.000 0.338 29 A C -2.056 175.507 177.584 -0.035 0.000 1.280 29 A CA -1.496 50.525 52.037 -0.027 0.000 0.809 29 A CB -0.497 18.497 19.000 -0.010 0.000 1.114 29 A HN 0.789 nan 8.150 nan 0.000 0.479 30 P HA 0.154 nan 4.420 nan 0.000 0.268 30 P C 0.542 177.833 177.300 -0.015 0.000 1.208 30 P CA 0.154 63.218 63.100 -0.059 0.000 0.777 30 P CB 0.638 32.279 31.700 -0.097 0.000 0.875 31 S N 0.489 116.200 115.700 0.019 0.000 2.580 31 S HA -0.034 4.476 4.470 0.066 0.000 0.266 31 S C 1.343 175.966 174.600 0.038 0.000 1.354 31 S CA -0.264 57.959 58.200 0.039 0.000 1.008 31 S CB 0.632 63.876 63.200 0.072 0.000 0.898 31 S HN 0.642 nan 8.310 nan 0.000 0.555 32 Q N 1.129 120.962 119.800 0.054 0.000 2.112 32 Q HA -0.192 4.188 4.340 0.066 0.000 0.206 32 Q C 2.280 178.336 176.000 0.093 0.000 0.987 32 Q CA 1.774 57.613 55.803 0.060 0.000 0.858 32 Q CB -0.818 27.960 28.738 0.068 0.000 0.905 32 Q HN 0.948 nan 8.270 nan 0.000 0.420 33 A N -0.027 122.875 122.820 0.136 0.000 1.908 33 A HA -0.232 4.128 4.320 0.066 0.000 0.218 33 A C 2.355 179.954 177.584 0.024 0.000 1.181 33 A CA 1.578 53.714 52.037 0.165 0.000 0.627 33 A CB -1.126 17.956 19.000 0.136 0.000 0.818 33 A HN 0.652 nan 8.150 nan 0.000 0.445 34 C N -1.446 117.847 119.300 -0.012 0.000 2.432 34 C HA -0.053 4.446 4.460 0.066 0.000 0.277 34 C C 2.828 177.767 174.990 -0.086 0.000 1.249 34 C CA 1.213 60.195 59.018 -0.060 0.000 1.725 34 C CB -1.229 26.524 27.740 0.022 0.000 2.028 34 C HN 0.709 nan 8.230 nan 0.000 0.477 35 R N 0.548 121.011 120.500 -0.062 0.000 2.073 35 R HA -0.115 4.265 4.340 0.066 0.000 0.234 35 R C 2.007 178.261 176.300 -0.077 0.000 1.134 35 R CA 1.702 57.742 56.100 -0.100 0.000 0.952 35 R CB -0.272 29.988 30.300 -0.067 0.000 0.850 35 R HN 0.391 nan 8.270 nan 0.000 0.433 36 V N 1.359 121.275 119.914 0.004 0.000 2.358 36 V HA -0.232 3.927 4.120 0.066 0.000 0.246 36 V C 2.276 178.395 176.094 0.042 0.000 1.047 36 V CA 1.480 63.797 62.300 0.029 0.000 1.035 36 V CB -0.526 31.340 31.823 0.073 0.000 0.658 36 V HN 0.341 nan 8.190 nan 0.000 0.452 37 L N 0.160 121.454 121.223 0.118 0.000 2.012 37 L HA -0.238 4.141 4.340 0.066 0.000 0.210 37 L C 2.464 179.221 176.870 -0.187 0.000 1.073 37 L CA 2.037 56.834 54.840 -0.071 0.000 0.748 37 L CB -0.877 40.901 42.059 -0.468 0.000 0.891 37 L HN 0.343 nan 8.230 nan 0.000 0.431 38 Q N -0.855 118.856 119.800 -0.147 0.000 2.112 38 Q HA -0.294 4.085 4.340 0.066 0.000 0.206 38 Q C 2.415 178.396 176.000 -0.032 0.000 0.987 38 Q CA 2.246 57.984 55.803 -0.109 0.000 0.858 38 Q CB -0.253 28.193 28.738 -0.487 0.000 0.905 38 Q HN 0.494 nan 8.270 nan 0.000 0.420 39 R N -0.107 120.353 120.500 -0.067 0.000 2.066 39 R HA -0.127 4.253 4.340 0.066 0.000 0.232 39 R C 2.047 178.399 176.300 0.086 0.000 1.131 39 R CA 1.394 57.515 56.100 0.035 0.000 0.955 39 R CB -0.124 30.172 30.300 -0.006 0.000 0.851 39 R HN 0.079 nan 8.270 nan 0.000 0.432 40 V N 0.714 120.607 119.914 -0.036 0.000 2.379 40 V HA -0.080 4.080 4.120 0.066 0.000 0.245 40 V C 2.376 178.443 176.094 -0.046 0.000 1.044 40 V CA 1.739 63.978 62.300 -0.103 0.000 1.036 40 V CB -0.568 31.011 31.823 -0.405 0.000 0.664 40 V HN 0.556 nan 8.190 nan 0.000 0.453 41 A N -0.569 122.192 122.820 -0.099 0.000 1.969 41 A HA -0.198 4.162 4.320 0.066 0.000 0.218 41 A C 2.085 179.764 177.584 0.158 0.000 1.169 41 A CA 1.670 53.616 52.037 -0.153 0.000 0.635 41 A CB -0.642 17.902 19.000 -0.761 0.000 0.810 41 A HN 0.489 nan 8.150 nan 0.000 0.445 42 F N 1.982 122.063 119.950 0.217 0.000 2.113 42 F HA -0.174 4.393 4.527 0.068 0.000 0.297 42 F C 2.793 178.706 175.800 0.189 0.000 1.103 42 F CA 1.806 60.019 58.000 0.355 0.000 1.248 42 F CB -0.477 38.789 39.000 0.443 0.000 0.999 42 F HN 0.323 nan 8.300 nan 0.000 0.475 43 S N -0.680 115.088 115.700 0.113 0.000 2.402 43 S HA -0.133 4.377 4.470 0.066 0.000 0.229 43 S C 2.081 176.671 174.600 -0.017 0.000 1.021 43 S CA 1.307 59.498 58.200 -0.015 0.000 0.974 43 S CB -1.195 62.035 63.200 0.049 0.000 0.800 43 S HN 0.180 nan 8.310 nan 0.000 0.484 44 V N 2.239 122.174 119.914 0.034 0.000 2.307 44 V HA -0.187 3.973 4.120 0.066 0.000 0.245 44 V C 2.951 179.076 176.094 0.053 0.000 1.045 44 V CA 2.127 64.457 62.300 0.049 0.000 1.024 44 V CB -1.038 30.829 31.823 0.073 0.000 0.651 44 V HN 0.607 nan 8.190 nan 0.000 0.449 45 Q N 0.185 120.033 119.800 0.080 0.000 2.112 45 Q HA -0.278 4.101 4.340 0.066 0.000 0.206 45 Q C 2.276 178.269 176.000 -0.012 0.000 0.987 45 Q CA 2.045 57.903 55.803 0.092 0.000 0.858 45 Q CB -0.099 28.755 28.738 0.193 0.000 0.905 45 Q HN 0.593 nan 8.270 nan 0.000 0.420 46 K N 0.119 120.444 120.400 -0.124 0.000 2.057 46 K HA -0.212 4.148 4.320 0.066 0.000 0.207 46 K C 2.079 178.642 176.600 -0.061 0.000 1.049 46 K CA 1.481 57.684 56.287 -0.140 0.000 0.931 46 K CB -0.123 32.235 32.500 -0.237 0.000 0.714 46 K HN 0.356 nan 8.250 nan 0.000 0.440 47 E N 1.070 121.250 120.200 -0.034 0.000 2.077 47 E HA -0.172 4.217 4.350 0.066 0.000 0.193 47 E C 1.913 178.519 176.600 0.010 0.000 0.989 47 E CA 1.097 57.493 56.400 -0.006 0.000 0.800 47 E CB 0.095 29.800 29.700 0.008 0.000 0.746 47 E HN -0.009 nan 8.360 nan 0.000 0.452 48 V N 1.281 121.213 119.914 0.030 0.000 2.287 48 V HA -0.281 3.879 4.120 0.066 0.000 0.248 48 V C 2.165 178.281 176.094 0.037 0.000 1.053 48 V CA 2.381 64.712 62.300 0.052 0.000 1.027 48 V CB -0.560 31.332 31.823 0.114 0.000 0.646 48 V HN 0.336 nan 8.190 nan 0.000 0.447 49 E N -0.224 119.987 120.200 0.018 0.000 2.110 49 E HA -0.259 4.131 4.350 0.066 0.000 0.193 49 E C 2.262 178.852 176.600 -0.016 0.000 0.988 49 E CA 1.390 57.786 56.400 -0.007 0.000 0.804 49 E CB -0.139 29.547 29.700 -0.024 0.000 0.745 49 E HN 0.560 nan 8.360 nan 0.000 0.458 50 K N 0.884 121.275 120.400 -0.016 0.000 2.001 50 K HA -0.148 4.211 4.320 0.066 0.000 0.208 50 K C 1.823 178.420 176.600 -0.005 0.000 1.048 50 K CA 1.509 57.786 56.287 -0.016 0.000 0.932 50 K CB 0.069 32.558 32.500 -0.018 0.000 0.715 50 K HN -0.044 nan 8.250 nan 0.000 0.437 51 N N 0.371 119.077 118.700 0.009 0.000 2.223 51 N HA -0.105 4.674 4.740 0.066 0.000 0.185 51 N C 0.807 176.352 175.510 0.059 0.000 1.016 51 N CA 0.980 54.046 53.050 0.026 0.000 0.863 51 N CB 0.033 38.537 38.487 0.028 0.000 0.983 51 N HN 0.150 nan 8.380 nan 0.000 0.429 52 L N 0.255 121.522 121.223 0.073 0.000 2.818 52 L HA 0.258 4.638 4.340 0.066 0.000 0.243 52 L C 1.698 178.613 176.870 0.073 0.000 1.185 52 L CA 0.044 54.989 54.840 0.175 0.000 0.988 52 L CB -0.112 42.035 42.059 0.147 0.000 1.292 52 L HN -0.009 nan 8.230 nan 0.000 0.519 53 K N 0.691 121.086 120.400 -0.009 0.000 2.074 53 K HA -0.237 4.122 4.320 0.066 0.000 0.209 53 K C 2.190 178.738 176.600 -0.086 0.000 1.048 53 K CA 2.020 58.276 56.287 -0.052 0.000 0.926 53 K CB 0.123 32.594 32.500 -0.048 0.000 0.713 53 K HN 0.492 nan 8.250 nan 0.000 0.444 54 S N -0.567 115.046 115.700 -0.146 0.000 2.399 54 S HA -0.166 4.343 4.470 0.066 0.000 0.231 54 S C 1.908 176.376 174.600 -0.221 0.000 1.022 54 S CA 0.966 59.036 58.200 -0.217 0.000 0.983 54 S CB -0.652 62.361 63.200 -0.313 0.000 0.803 54 S HN 0.417 nan 8.310 nan 0.000 0.480 55 Y N 1.779 122.047 120.300 -0.053 0.000 2.184 55 Y HA 0.201 4.789 4.550 0.063 0.000 0.290 55 Y C 2.425 178.224 175.900 -0.168 0.000 1.129 55 Y CA 0.753 58.832 58.100 -0.035 0.000 1.144 55 Y CB -0.455 37.992 38.460 -0.021 0.000 0.995 55 Y HN 0.152 nan 8.280 nan 0.000 0.513 56 L N -0.243 120.857 121.223 -0.205 0.000 2.201 56 L HA -0.196 4.184 4.340 0.066 0.000 0.212 56 L C 1.501 178.250 176.870 -0.202 0.000 1.105 56 L CA 0.954 55.479 54.840 -0.525 0.000 0.775 56 L CB -0.459 41.362 42.059 -0.397 0.000 0.913 56 L HN 0.195 nan 8.230 nan 0.000 0.440 57 D N 0.004 120.348 120.400 -0.093 0.000 2.263 57 D HA -0.160 4.519 4.640 0.066 0.000 0.208 57 D C 1.345 177.636 176.300 -0.015 0.000 0.971 57 D CA 1.085 55.062 54.000 -0.039 0.000 0.867 57 D CB -0.062 40.719 40.800 -0.032 0.000 0.929 57 D HN 0.283 nan 8.370 nan 0.000 0.492 58 D N -0.870 119.538 120.400 0.014 0.000 2.369 58 D HA 0.003 4.683 4.640 0.066 0.000 0.211 58 D C 0.044 176.258 176.300 -0.143 0.000 1.077 58 D CA -0.218 53.770 54.000 -0.020 0.000 0.842 58 D CB 0.178 41.031 40.800 0.088 0.000 0.947 58 D HN 0.042 nan 8.370 nan 0.000 0.509 59 F N 1.364 121.138 119.950 -0.294 0.000 2.471 59 F HA 0.092 4.660 4.527 0.069 0.000 0.353 59 F C 1.270 176.771 175.800 -0.499 0.000 1.113 59 F CA -0.200 57.629 58.000 -0.284 0.000 1.262 59 F CB 0.462 39.420 39.000 -0.070 0.000 1.146 59 F HN -0.010 nan 8.300 nan 0.000 0.578 60 H N 3.122 122.275 119.070 0.140 0.000 2.645 60 H HA 0.294 4.890 4.556 0.068 0.000 0.257 60 H C -0.690 174.670 175.328 0.053 0.000 1.269 60 H CA -0.353 55.745 56.048 0.084 0.000 1.409 60 H CB 0.635 30.425 29.762 0.046 0.000 1.434 60 H HN 0.191 nan 8.280 nan 0.000 0.505 61 V N 4.000 124.006 119.914 0.153 0.000 2.174 61 V HA -0.009 4.150 4.120 0.066 0.000 0.259 61 V C 1.520 177.672 176.094 0.097 0.000 1.261 61 V CA -0.202 62.163 62.300 0.109 0.000 1.137 61 V CB 0.436 32.331 31.823 0.120 0.000 1.290 61 V HN 0.645 nan 8.190 nan 0.000 0.486 62 E N 2.303 122.555 120.200 0.087 0.000 2.447 62 E HA 0.031 4.420 4.350 0.066 0.000 0.195 62 E C 0.597 177.229 176.600 0.053 0.000 1.028 62 E CA 0.729 57.170 56.400 0.069 0.000 0.876 62 E CB 0.678 30.413 29.700 0.059 0.000 0.885 62 E HN 0.674 nan 8.360 nan 0.000 0.500 63 S N -1.182 114.550 115.700 0.053 0.000 2.596 63 S HA 0.446 4.956 4.470 0.066 0.000 0.270 63 S C 0.837 175.475 174.600 0.064 0.000 1.155 63 S CA -0.656 57.573 58.200 0.048 0.000 0.827 63 S CB 0.362 63.582 63.200 0.034 0.000 1.130 63 S HN -0.026 nan 8.310 nan 0.000 0.467 64 I N 0.979 121.592 120.570 0.072 0.000 2.208 64 I HA -0.158 4.051 4.170 0.066 0.000 0.245 64 I C 1.781 177.954 176.117 0.093 0.000 1.097 64 I CA 1.487 62.857 61.300 0.118 0.000 1.363 64 I CB -0.350 37.721 38.000 0.118 0.000 1.051 64 I HN 0.655 nan 8.210 nan 0.000 0.413 65 D N 0.284 120.709 120.400 0.041 0.000 2.117 65 D HA -0.134 4.546 4.640 0.066 0.000 0.198 65 D C 2.268 178.551 176.300 -0.027 0.000 0.982 65 D CA 1.491 55.488 54.000 -0.006 0.000 0.828 65 D CB -0.334 40.464 40.800 -0.003 0.000 0.967 65 D HN 0.258 nan 8.370 nan 0.000 0.464 66 T N 0.613 115.168 114.554 0.001 0.000 2.746 66 T HA -0.111 4.278 4.350 0.066 0.000 0.267 66 T C 2.000 176.698 174.700 -0.003 0.000 1.039 66 T CA 1.410 63.507 62.100 -0.005 0.000 1.142 66 T CB -0.263 68.614 68.868 0.015 0.000 0.866 66 T HN 0.185 nan 8.240 nan 0.000 0.444 67 A N 1.623 124.468 122.820 0.042 0.000 1.908 67 A HA -0.150 4.210 4.320 0.066 0.000 0.218 67 A C 2.292 179.887 177.584 0.019 0.000 1.181 67 A CA 1.915 54.014 52.037 0.103 0.000 0.627 67 A CB -0.589 18.541 19.000 0.216 0.000 0.818 67 A HN 0.426 nan 8.150 nan 0.000 0.445 68 R N -0.403 119.950 120.500 -0.245 0.000 2.075 68 R HA -0.052 4.327 4.340 0.066 0.000 0.232 68 R C 1.982 178.115 176.300 -0.278 0.000 1.126 68 R CA 1.623 57.279 56.100 -0.741 0.000 0.963 68 R CB -0.382 29.451 30.300 -0.777 0.000 0.858 68 R HN 0.557 nan 8.270 nan 0.000 0.435 69 I N 0.511 120.994 120.570 -0.146 0.000 2.179 69 I HA -0.317 3.893 4.170 0.066 0.000 0.242 69 I C 2.249 178.342 176.117 -0.039 0.000 1.088 69 I CA 1.407 62.660 61.300 -0.078 0.000 1.357 69 I CB -0.222 37.741 38.000 -0.061 0.000 1.051 69 I HN 0.228 nan 8.210 nan 0.000 0.409 70 I N -0.039 120.521 120.570 -0.016 0.000 2.179 70 I HA -0.328 3.882 4.170 0.066 0.000 0.242 70 I C 2.524 178.736 176.117 0.158 0.000 1.088 70 I CA 1.490 62.798 61.300 0.013 0.000 1.357 70 I CB -0.402 37.574 38.000 -0.040 0.000 1.051 70 I HN 0.152 nan 8.210 nan 0.000 0.409 71 F N 2.256 122.250 119.950 0.074 0.000 2.065 71 F HA -0.311 4.254 4.527 0.063 0.000 0.298 71 F C 2.437 178.225 175.800 -0.020 0.000 1.112 71 F CA 1.942 60.032 58.000 0.150 0.000 1.212 71 F CB -0.514 38.562 39.000 0.127 0.000 0.975 71 F HN 0.086 nan 8.300 nan 0.000 0.476 72 N N 0.200 118.867 118.700 -0.055 0.000 2.120 72 N HA -0.199 4.581 4.740 0.066 0.000 0.188 72 N C 1.862 177.273 175.510 -0.165 0.000 1.024 72 N CA 1.661 54.616 53.050 -0.159 0.000 0.852 72 N CB -0.452 38.029 38.487 -0.011 0.000 1.003 72 N HN 0.550 nan 8.380 nan 0.000 0.424 73 Q N 0.357 120.094 119.800 -0.105 0.000 2.079 73 Q HA -0.043 4.336 4.340 0.066 0.000 0.200 73 Q C 2.219 178.136 176.000 -0.138 0.000 0.974 73 Q CA 0.927 56.673 55.803 -0.095 0.000 0.840 73 Q CB 0.097 28.792 28.738 -0.072 0.000 0.898 73 Q HN 0.127 nan 8.270 nan 0.000 0.430 74 V N 0.505 120.316 119.914 -0.172 0.000 2.307 74 V HA -0.272 3.887 4.120 0.066 0.000 0.245 74 V C 2.225 178.117 176.094 -0.337 0.000 1.045 74 V CA 1.327 63.466 62.300 -0.268 0.000 1.024 74 V CB -0.407 31.206 31.823 -0.350 0.000 0.651 74 V HN 0.440 nan 8.190 nan 0.000 0.449 75 M N -0.383 118.945 119.600 -0.453 0.000 2.108 75 M HA -0.210 4.310 4.480 0.066 0.000 0.261 75 M C 2.153 178.445 176.300 -0.013 0.000 1.066 75 M CA 1.692 56.764 55.300 -0.380 0.000 1.107 75 M CB -1.308 30.650 32.600 -1.070 0.000 1.356 75 M HN 0.457 nan 8.290 nan 0.000 0.406 76 E N -0.180 119.990 120.200 -0.050 0.000 2.058 76 E HA -0.206 4.183 4.350 0.066 0.000 0.194 76 E C 2.080 178.678 176.600 -0.003 0.000 0.997 76 E CA 1.032 57.448 56.400 0.027 0.000 0.801 76 E CB -0.037 29.659 29.700 -0.007 0.000 0.746 76 E HN 0.367 nan 8.360 nan 0.000 0.450 77 K N 0.704 121.057 120.400 -0.078 0.000 2.097 77 K HA -0.147 4.212 4.320 0.066 0.000 0.205 77 K C 2.017 178.529 176.600 -0.148 0.000 1.050 77 K CA 0.877 57.100 56.287 -0.107 0.000 0.938 77 K CB -0.211 32.206 32.500 -0.139 0.000 0.718 77 K HN 0.234 nan 8.250 nan 0.000 0.442 78 E N -0.159 119.917 120.200 -0.207 0.000 2.051 78 E HA -0.118 4.271 4.350 0.066 0.000 0.192 78 E C 0.737 177.064 176.600 -0.456 0.000 0.991 78 E CA 0.994 57.164 56.400 -0.384 0.000 0.799 78 E CB 0.026 29.402 29.700 -0.540 0.000 0.748 78 E HN 0.212 nan 8.360 nan 0.000 0.449 79 F N 0.764 120.667 119.950 -0.078 0.000 2.645 79 F HA 0.217 4.784 4.527 0.067 0.000 0.300 79 F C 1.732 177.502 175.800 -0.049 0.000 1.115 79 F CA -0.158 57.811 58.000 -0.052 0.000 1.355 79 F CB 0.295 39.294 39.000 -0.002 0.000 1.026 79 F HN 0.043 nan 8.300 nan 0.000 0.536 80 E N 1.049 121.271 120.200 0.036 0.000 2.130 80 E HA -0.266 4.123 4.350 0.066 0.000 0.196 80 E C 1.516 178.120 176.600 0.008 0.000 0.998 80 E CA 1.765 58.172 56.400 0.012 0.000 0.806 80 E CB 0.000 29.683 29.700 -0.029 0.000 0.738 80 E HN 0.515 nan 8.360 nan 0.000 0.459 81 D N -1.667 118.726 120.400 -0.011 0.000 2.355 81 D HA 0.005 4.685 4.640 0.066 0.000 0.218 81 D C 1.258 177.562 176.300 0.008 0.000 1.004 81 D CA 0.883 54.875 54.000 -0.013 0.000 0.880 81 D CB 0.090 40.867 40.800 -0.039 0.000 0.911 81 D HN 0.260 nan 8.370 nan 0.000 0.528 82 G N 0.253 109.078 108.800 0.042 0.000 2.159 82 G HA2 -0.284 3.716 3.960 0.066 0.000 0.256 82 G HA3 -0.284 3.716 3.960 0.066 0.000 0.256 82 G C 0.129 175.052 174.900 0.037 0.000 0.977 82 G CA 0.185 45.312 45.100 0.046 0.000 0.652 82 G HN 0.445 nan 8.290 nan 0.000 0.531 83 I N 1.214 121.803 120.570 0.031 0.000 2.371 83 I HA 0.462 4.671 4.170 0.066 0.000 0.290 83 I C 0.630 176.735 176.117 -0.021 0.000 1.028 83 I CA -0.447 60.844 61.300 -0.015 0.000 1.345 83 I CB 0.955 38.931 38.000 -0.041 0.000 1.407 83 I HN 0.008 nan 8.210 nan 0.000 0.501 84 I N 6.667 127.108 120.570 -0.215 0.000 2.433 84 I HA 0.405 4.614 4.170 0.066 0.000 0.292 84 I C -0.662 174.954 176.117 -0.836 0.000 1.001 84 I CA -0.555 60.414 61.300 -0.552 0.000 1.119 84 I CB 1.761 39.186 38.000 -0.960 0.000 1.289 84 I HN 0.686 nan 8.210 nan 0.000 0.438 85 N N 2.470 120.728 118.700 -0.737 0.000 2.934 85 N HA 0.287 5.066 4.740 0.066 0.000 0.253 85 N C -0.362 174.904 175.510 -0.407 0.000 1.466 85 N CA -0.991 51.674 53.050 -0.642 0.000 0.858 85 N CB 0.529 38.955 38.487 -0.101 0.000 1.459 85 N HN 0.538 nan 8.380 nan 0.000 0.532 86 W N -0.386 120.957 121.300 0.070 0.000 2.342 86 W HA 0.059 4.754 4.660 0.059 0.000 0.297 86 W C 2.250 179.016 176.519 0.411 0.000 1.213 86 W CA 1.120 58.670 57.345 0.341 0.000 1.251 86 W CB -0.318 29.430 29.460 0.479 0.000 1.136 86 W HN 0.818 nan 8.180 nan 0.000 0.526 87 G N 0.525 109.644 108.800 0.532 0.000 2.446 87 G HA2 -0.265 3.734 3.960 0.066 0.000 0.217 87 G HA3 -0.265 3.734 3.960 0.066 0.000 0.217 87 G C 1.506 176.579 174.900 0.289 0.000 1.168 87 G CA 1.030 46.381 45.100 0.420 0.000 0.771 87 G HN 0.198 nan 8.290 nan 0.000 0.551 88 R N -0.177 120.430 120.500 0.179 0.000 2.092 88 R HA 0.076 4.455 4.340 0.066 0.000 0.231 88 R C 2.622 179.106 176.300 0.307 0.000 1.119 88 R CA 0.958 57.142 56.100 0.140 0.000 0.970 88 R CB -0.416 29.904 30.300 0.034 0.000 0.864 88 R HN 0.385 nan 8.270 nan 0.000 0.440 89 I N 0.434 121.194 120.570 0.317 0.000 2.163 89 I HA -0.294 3.915 4.170 0.066 0.000 0.243 89 I C 2.278 178.713 176.117 0.530 0.000 1.085 89 I CA 1.281 62.818 61.300 0.395 0.000 1.347 89 I CB -0.318 37.921 38.000 0.398 0.000 1.044 89 I HN -0.030 nan 8.210 nan 0.000 0.408 90 V N 1.008 121.247 119.914 0.542 0.000 2.392 90 V HA -0.316 3.844 4.120 0.066 0.000 0.249 90 V C 2.695 179.004 176.094 0.358 0.000 1.059 90 V CA 2.536 65.109 62.300 0.455 0.000 1.051 90 V CB -1.336 30.642 31.823 0.258 0.000 0.658 90 V HN 0.680 nan 8.190 nan 0.000 0.455 91 T N -1.514 113.211 114.554 0.285 0.000 2.881 91 T HA -0.115 4.275 4.350 0.066 0.000 0.270 91 T C 1.727 176.598 174.700 0.284 0.000 1.068 91 T CA 1.539 63.774 62.100 0.226 0.000 1.131 91 T CB -0.514 68.422 68.868 0.114 0.000 0.871 91 T HN 0.450 nan 8.240 nan 0.000 0.479 92 I N -0.110 120.645 120.570 0.307 0.000 2.202 92 I HA -0.034 4.176 4.170 0.066 0.000 0.242 92 I C 2.275 178.555 176.117 0.271 0.000 1.091 92 I CA 1.441 62.916 61.300 0.292 0.000 1.368 92 I CB -0.565 37.566 38.000 0.218 0.000 1.058 92 I HN 0.135 nan 8.210 nan 0.000 0.410 93 F N 1.240 121.334 119.950 0.240 0.000 2.095 93 F HA -0.229 4.336 4.527 0.063 0.000 0.298 93 F C 2.714 178.647 175.800 0.221 0.000 1.104 93 F CA 1.501 59.589 58.000 0.147 0.000 1.232 93 F CB -0.814 38.111 39.000 -0.124 0.000 0.987 93 F HN 0.000 nan 8.300 nan 0.000 0.475 94 A N -0.427 122.614 122.820 0.368 0.000 1.902 94 A HA -0.241 4.118 4.320 0.066 0.000 0.217 94 A C 2.125 179.948 177.584 0.399 0.000 1.181 94 A CA 1.538 53.796 52.037 0.367 0.000 0.623 94 A CB -1.401 17.753 19.000 0.256 0.000 0.818 94 A HN 0.448 nan 8.150 nan 0.000 0.443 95 F N 0.777 120.873 119.950 0.244 0.000 2.234 95 F HA 0.036 4.600 4.527 0.062 0.000 0.299 95 F C 2.328 178.305 175.800 0.295 0.000 1.087 95 F CA 0.985 59.127 58.000 0.236 0.000 1.340 95 F CB -0.268 38.853 39.000 0.201 0.000 1.031 95 F HN 0.270 nan 8.300 nan 0.000 0.500 96 G N -0.062 108.924 108.800 0.309 0.000 2.476 96 G HA2 -0.293 3.706 3.960 0.066 0.000 0.218 96 G HA3 -0.293 3.706 3.960 0.066 0.000 0.218 96 G C 1.889 176.830 174.900 0.068 0.000 1.164 96 G CA 0.811 45.981 45.100 0.117 0.000 0.768 96 G HN 0.539 nan 8.290 nan 0.000 0.560 97 G N 0.179 109.104 108.800 0.208 0.000 2.418 97 G HA2 -0.118 3.882 3.960 0.066 0.000 0.217 97 G HA3 -0.118 3.882 3.960 0.066 0.000 0.217 97 G C 1.793 176.724 174.900 0.052 0.000 1.158 97 G CA 1.186 46.378 45.100 0.155 0.000 0.771 97 G HN 0.339 nan 8.290 nan 0.000 0.545 98 V N 1.021 120.948 119.914 0.022 0.000 2.261 98 V HA -0.158 4.001 4.120 0.066 0.000 0.246 98 V C 2.939 178.959 176.094 -0.123 0.000 1.047 98 V CA 1.637 63.900 62.300 -0.062 0.000 1.015 98 V CB -0.503 31.267 31.823 -0.088 0.000 0.642 98 V HN 0.352 nan 8.190 nan 0.000 0.446 99 L N -0.960 120.123 121.223 -0.234 0.000 2.079 99 L HA -0.203 4.176 4.340 0.066 0.000 0.210 99 L C 2.444 179.302 176.870 -0.019 0.000 1.081 99 L CA 1.198 55.965 54.840 -0.122 0.000 0.752 99 L CB -0.574 41.406 42.059 -0.132 0.000 0.896 99 L HN 0.331 nan 8.230 nan 0.000 0.433 100 L N -0.081 121.128 121.223 -0.023 0.000 2.093 100 L HA -0.176 4.204 4.340 0.066 0.000 0.208 100 L C 2.467 179.341 176.870 0.007 0.000 1.085 100 L CA 1.740 56.580 54.840 -0.000 0.000 0.755 100 L CB -0.474 41.578 42.059 -0.012 0.000 0.904 100 L HN 0.079 nan 8.230 nan 0.000 0.435 101 K N -0.895 119.503 120.400 -0.004 0.000 2.057 101 K HA -0.155 4.205 4.320 0.066 0.000 0.207 101 K C 2.045 178.652 176.600 0.012 0.000 1.049 101 K CA 1.113 57.399 56.287 -0.001 0.000 0.931 101 K CB -0.019 32.478 32.500 -0.005 0.000 0.714 101 K HN 0.144 nan 8.250 nan 0.000 0.440 102 K N 0.807 121.217 120.400 0.018 0.000 2.057 102 K HA -0.122 4.238 4.320 0.066 0.000 0.206 102 K C 2.113 178.746 176.600 0.055 0.000 1.050 102 K CA 0.798 57.111 56.287 0.043 0.000 0.935 102 K CB -0.474 32.071 32.500 0.074 0.000 0.715 102 K HN 0.073 nan 8.250 nan 0.000 0.439 103 L N 2.264 123.518 121.223 0.053 0.000 2.012 103 L HA -0.162 4.218 4.340 0.066 0.000 0.210 103 L C 2.401 179.299 176.870 0.046 0.000 1.073 103 L CA 1.881 56.755 54.840 0.056 0.000 0.748 103 L CB -0.465 41.629 42.059 0.058 0.000 0.891 103 L HN 0.102 nan 8.230 nan 0.000 0.431 104 K N -0.657 119.766 120.400 0.037 0.000 2.063 104 K HA -0.285 4.075 4.320 0.066 0.000 0.208 104 K C 2.141 178.759 176.600 0.029 0.000 1.048 104 K CA 2.033 58.339 56.287 0.032 0.000 0.928 104 K CB -0.287 32.227 32.500 0.022 0.000 0.713 104 K HN 0.652 nan 8.250 nan 0.000 0.442 105 Q N 0.297 120.114 119.800 0.030 0.000 2.096 105 Q HA -0.198 4.181 4.340 0.066 0.000 0.204 105 Q C 1.472 177.495 176.000 0.039 0.000 0.982 105 Q CA 1.622 57.443 55.803 0.031 0.000 0.850 105 Q CB 0.015 28.772 28.738 0.031 0.000 0.901 105 Q HN 0.314 nan 8.270 nan 0.000 0.422 106 E N 0.489 120.718 120.200 0.050 0.000 2.107 106 E HA -0.129 4.261 4.350 0.066 0.000 0.191 106 E C 1.909 178.534 176.600 0.042 0.000 0.982 106 E CA 0.982 57.415 56.400 0.055 0.000 0.809 106 E CB -0.038 29.704 29.700 0.070 0.000 0.756 106 E HN 0.580 nan 8.360 nan 0.000 0.459 107 Q N -0.170 119.653 119.800 0.038 0.000 2.424 107 Q HA 0.046 4.426 4.340 0.066 0.000 0.204 107 Q C 0.723 176.738 176.000 0.025 0.000 0.933 107 Q CA -0.071 55.751 55.803 0.031 0.000 0.929 107 Q CB 0.512 29.269 28.738 0.031 0.000 1.037 107 Q HN 0.146 nan 8.270 nan 0.000 0.511 108 I N -1.709 118.876 120.570 0.025 0.000 4.519 108 I HA -0.340 3.870 4.170 0.066 0.000 0.056 108 I C 0.444 176.573 176.117 0.019 0.000 0.610 108 I CA 1.857 63.169 61.300 0.020 0.000 0.951 108 I CB -1.988 36.022 38.000 0.017 0.000 0.858 108 I HN 0.208 nan 8.210 nan 0.000 0.164 109 A N 2.178 125.011 122.820 0.021 0.000 2.356 109 A HA 0.772 5.131 4.320 0.066 0.000 0.310 109 A C -0.244 177.358 177.584 0.030 0.000 1.075 109 A CA -0.504 51.548 52.037 0.025 0.000 0.746 109 A CB 1.530 20.542 19.000 0.021 0.000 1.221 109 A HN 0.247 nan 8.150 nan 0.000 0.443 110 L N 1.750 122.999 121.223 0.043 0.000 2.421 110 L HA 0.381 4.761 4.340 0.066 0.000 0.263 110 L C 0.239 177.130 176.870 0.036 0.000 1.122 110 L CA -0.802 54.066 54.840 0.047 0.000 0.804 110 L CB 0.847 42.958 42.059 0.086 0.000 1.150 110 L HN 0.882 nan 8.230 nan 0.000 0.457 111 D N 0.045 120.444 120.400 -0.000 0.000 2.440 111 D HA 0.170 4.849 4.640 0.066 0.000 0.258 111 D C 0.768 176.987 176.300 -0.135 0.000 1.092 111 D CA -0.730 53.250 54.000 -0.034 0.000 1.016 111 D CB 1.311 42.086 40.800 -0.041 0.000 1.141 111 D HN 0.134 nan 8.370 nan 0.000 0.552 112 V N 0.615 120.401 119.914 -0.213 0.000 2.392 112 V HA -0.267 3.892 4.120 0.066 0.000 0.249 112 V C 2.584 178.282 176.094 -0.660 0.000 1.059 112 V CA 2.566 64.512 62.300 -0.590 0.000 1.051 112 V CB -1.093 30.536 31.823 -0.323 0.000 0.658 112 V HN 0.783 nan 8.190 nan 0.000 0.455 113 S N 1.104 116.616 115.700 -0.312 0.000 2.402 113 S HA -0.232 4.278 4.470 0.066 0.000 0.233 113 S C 2.067 176.550 174.600 -0.196 0.000 1.030 113 S CA 1.545 59.617 58.200 -0.213 0.000 1.003 113 S CB -0.557 62.578 63.200 -0.108 0.000 0.813 113 S HN 0.605 nan 8.310 nan 0.000 0.477 114 A N 1.907 124.622 122.820 -0.176 0.000 1.873 114 A HA 0.027 4.387 4.320 0.066 0.000 0.215 114 A C 2.176 179.725 177.584 -0.059 0.000 1.186 114 A CA 1.391 53.383 52.037 -0.076 0.000 0.616 114 A CB -1.322 17.670 19.000 -0.014 0.000 0.823 114 A HN 0.926 nan 8.150 nan 0.000 0.442 115 Y N -0.814 119.464 120.300 -0.036 0.000 2.293 115 Y HA 0.010 4.600 4.550 0.067 0.000 0.291 115 Y C 1.968 177.826 175.900 -0.070 0.000 1.137 115 Y CA 1.168 59.232 58.100 -0.060 0.000 1.202 115 Y CB -0.286 38.151 38.460 -0.039 0.000 0.990 115 Y HN 0.076 nan 8.280 nan 0.000 0.537 116 K N 0.736 121.062 120.400 -0.124 0.000 2.057 116 K HA -0.177 4.183 4.320 0.066 0.000 0.207 116 K C 2.023 178.594 176.600 -0.048 0.000 1.049 116 K CA 1.802 58.065 56.287 -0.040 0.000 0.931 116 K CB -0.262 32.169 32.500 -0.115 0.000 0.714 116 K HN 0.570 nan 8.250 nan 0.000 0.440 117 Q N 0.394 120.147 119.800 -0.079 0.000 2.123 117 Q HA -0.075 4.304 4.340 0.066 0.000 0.199 117 Q C 2.223 178.072 176.000 -0.250 0.000 0.966 117 Q CA 0.936 56.706 55.803 -0.054 0.000 0.845 117 Q CB 0.081 28.832 28.738 0.021 0.000 0.907 117 Q HN 0.062 nan 8.270 nan 0.000 0.439 118 V N 0.991 120.657 119.914 -0.412 0.000 2.358 118 V HA -0.250 3.910 4.120 0.066 0.000 0.246 118 V C 2.451 177.990 176.094 -0.925 0.000 1.047 118 V CA 1.940 63.611 62.300 -1.048 0.000 1.035 118 V CB -0.735 30.760 31.823 -0.546 0.000 0.658 118 V HN 0.467 nan 8.190 nan 0.000 0.452 119 S N -0.622 114.846 115.700 -0.388 0.000 2.399 119 S HA -0.231 4.279 4.470 0.066 0.000 0.231 119 S C 2.153 176.600 174.600 -0.255 0.000 1.022 119 S CA 1.886 59.946 58.200 -0.234 0.000 0.983 119 S CB -0.571 62.614 63.200 -0.024 0.000 0.803 119 S HN 0.477 nan 8.310 nan 0.000 0.480 120 S N 1.658 117.253 115.700 -0.176 0.000 2.355 120 S HA -0.039 4.470 4.470 0.066 0.000 0.222 120 S C 1.663 176.229 174.600 -0.056 0.000 1.031 120 S CA 1.336 59.528 58.200 -0.014 0.000 0.993 120 S CB -0.786 62.494 63.200 0.133 0.000 0.859 120 S HN 0.792 nan 8.310 nan 0.000 0.453 121 F N 0.711 120.612 119.950 -0.080 0.000 2.234 121 F HA 0.092 4.658 4.527 0.065 0.000 0.299 121 F C 1.958 177.642 175.800 -0.194 0.000 1.087 121 F CA 0.629 58.571 58.000 -0.097 0.000 1.340 121 F CB -0.798 38.151 39.000 -0.084 0.000 1.031 121 F HN -0.005 nan 8.300 nan 0.000 0.500 122 V N 1.656 121.333 119.914 -0.395 0.000 2.287 122 V HA -0.313 3.846 4.120 0.066 0.000 0.248 122 V C 3.003 179.032 176.094 -0.108 0.000 1.053 122 V CA 2.033 64.119 62.300 -0.355 0.000 1.027 122 V CB -1.393 30.144 31.823 -0.477 0.000 0.646 122 V HN 0.564 nan 8.190 nan 0.000 0.447 123 A N -0.668 122.001 122.820 -0.251 0.000 1.898 123 A HA -0.175 4.184 4.320 0.066 0.000 0.216 123 A C 2.197 179.681 177.584 -0.167 0.000 1.181 123 A CA 1.498 53.337 52.037 -0.330 0.000 0.620 123 A CB -0.388 18.079 19.000 -0.889 0.000 0.819 123 A HN 0.540 nan 8.150 nan 0.000 0.442 124 E N -0.940 119.216 120.200 -0.072 0.000 2.110 124 E HA -0.176 4.214 4.350 0.066 0.000 0.193 124 E C 1.760 178.430 176.600 0.117 0.000 0.988 124 E CA 1.078 57.524 56.400 0.078 0.000 0.804 124 E CB -0.457 29.334 29.700 0.151 0.000 0.745 124 E HN 0.710 nan 8.360 nan 0.000 0.458 125 F N 1.563 121.568 119.950 0.092 0.000 2.075 125 F HA -0.185 4.380 4.527 0.064 0.000 0.297 125 F C 2.275 178.083 175.800 0.014 0.000 1.113 125 F CA 1.321 59.393 58.000 0.121 0.000 1.218 125 F CB -0.241 38.975 39.000 0.359 0.000 0.984 125 F HN -0.117 nan 8.300 nan 0.000 0.472 126 I N -0.344 120.310 120.570 0.141 0.000 2.163 126 I HA -0.353 3.857 4.170 0.066 0.000 0.243 126 I C 2.421 178.496 176.117 -0.070 0.000 1.085 126 I CA 1.729 63.034 61.300 0.008 0.000 1.347 126 I CB -0.426 37.593 38.000 0.032 0.000 1.044 126 I HN 0.318 nan 8.210 nan 0.000 0.408 127 M N 0.990 120.579 119.600 -0.017 0.000 2.099 127 M HA -0.207 4.313 4.480 0.066 0.000 0.262 127 M C 1.922 178.183 176.300 -0.065 0.000 1.067 127 M CA 1.882 57.188 55.300 0.011 0.000 1.124 127 M CB -0.670 31.970 32.600 0.067 0.000 1.353 127 M HN 0.071 nan 8.290 nan 0.000 0.410 128 N N 0.226 118.851 118.700 -0.124 0.000 2.142 128 N HA -0.102 4.677 4.740 0.066 0.000 0.186 128 N C 1.272 176.626 175.510 -0.259 0.000 1.023 128 N CA 1.536 54.490 53.050 -0.160 0.000 0.852 128 N CB -0.248 38.148 38.487 -0.151 0.000 0.998 128 N HN 0.530 nan 8.380 nan 0.000 0.424 129 N N -1.588 116.834 118.700 -0.463 0.000 2.409 129 N HA -0.003 4.777 4.740 0.066 0.000 0.174 129 N C 0.739 176.010 175.510 -0.398 0.000 1.037 129 N CA 1.394 54.112 53.050 -0.552 0.000 0.898 129 N CB 0.366 38.208 38.487 -1.074 0.000 1.010 129 N HN 0.425 nan 8.380 nan 0.000 0.445 130 T N -3.863 110.505 114.554 -0.310 0.000 3.058 130 T HA 0.215 4.604 4.350 0.066 0.000 0.278 130 T C 1.674 176.357 174.700 -0.030 0.000 0.974 130 T CA 0.129 62.120 62.100 -0.182 0.000 0.893 130 T CB 0.455 69.181 68.868 -0.236 0.000 1.138 130 T HN -0.005 nan 8.240 nan 0.000 0.529 131 G N 1.738 110.523 108.800 -0.026 0.000 2.422 131 G HA2 -0.179 3.821 3.960 0.066 0.000 0.218 131 G HA3 -0.179 3.821 3.960 0.066 0.000 0.218 131 G C 1.411 176.328 174.900 0.028 0.000 1.146 131 G CA 1.054 46.175 45.100 0.034 0.000 0.769 131 G HN 0.529 nan 8.290 nan 0.000 0.547 132 E N -0.200 120.009 120.200 0.015 0.000 2.072 132 E HA -0.102 4.287 4.350 0.066 0.000 0.190 132 E C 1.987 178.587 176.600 -0.001 0.000 0.982 132 E CA 0.877 57.280 56.400 0.004 0.000 0.803 132 E CB -0.546 29.154 29.700 -0.001 0.000 0.755 132 E HN 0.544 nan 8.360 nan 0.000 0.453 133 W N 0.760 121.964 121.300 -0.160 0.000 2.335 133 W HA -0.181 4.517 4.660 0.063 0.000 0.311 133 W C 1.894 178.246 176.519 -0.279 0.000 1.213 133 W CA 2.126 59.344 57.345 -0.211 0.000 1.274 133 W CB -0.284 29.027 29.460 -0.247 0.000 1.148 133 W HN 0.085 nan 8.180 nan 0.000 0.498 134 I N 0.172 120.755 120.570 0.020 0.000 2.163 134 I HA -0.368 3.841 4.170 0.066 0.000 0.243 134 I C 2.765 178.762 176.117 -0.200 0.000 1.085 134 I CA 1.864 63.051 61.300 -0.188 0.000 1.347 134 I CB -0.763 37.159 38.000 -0.130 0.000 1.044 134 I HN 0.005 nan 8.210 nan 0.000 0.408 135 R N 0.904 121.338 120.500 -0.110 0.000 2.083 135 R HA -0.244 4.136 4.340 0.066 0.000 0.237 135 R C 2.276 178.486 176.300 -0.150 0.000 1.137 135 R CA 1.886 57.939 56.100 -0.078 0.000 0.951 135 R CB -0.206 30.075 30.300 -0.031 0.000 0.851 135 R HN 0.421 nan 8.270 nan 0.000 0.434 136 Q N -0.391 119.266 119.800 -0.239 0.000 2.291 136 Q HA -0.048 4.332 4.340 0.066 0.000 0.206 136 Q C 0.501 176.267 176.000 -0.390 0.000 0.976 136 Q CA 0.979 56.608 55.803 -0.289 0.000 0.875 136 Q CB 0.169 28.714 28.738 -0.322 0.000 0.927 136 Q HN 0.384 nan 8.270 nan 0.000 0.450 137 N N -1.057 117.312 118.700 -0.551 0.000 2.389 137 N HA 0.133 4.913 4.740 0.066 0.000 0.260 137 N C 0.060 175.494 175.510 -0.126 0.000 1.191 137 N CA 0.622 53.349 53.050 -0.538 0.000 0.885 137 N CB 1.604 39.313 38.487 -1.297 0.000 1.162 137 N HN 0.315 nan 8.380 nan 0.000 0.512 138 G N 0.351 109.111 108.800 -0.066 0.000 2.176 138 G HA2 -0.221 3.779 3.960 0.066 0.000 0.232 138 G HA3 -0.221 3.779 3.960 0.066 0.000 0.232 138 G C 0.624 175.580 174.900 0.093 0.000 0.986 138 G CA 0.203 45.324 45.100 0.036 0.000 0.643 138 G HN 0.712 nan 8.290 nan 0.000 0.522 139 G N -1.059 107.795 108.800 0.091 0.000 2.633 139 G HA2 -0.222 3.777 3.960 0.066 0.000 0.263 139 G HA3 -0.222 3.777 3.960 0.066 0.000 0.263 139 G C 0.793 175.740 174.900 0.078 0.000 1.310 139 G CA 0.863 46.005 45.100 0.069 0.000 0.914 139 G HN 0.991 nan 8.290 nan 0.000 0.569 140 W N -0.577 120.840 121.300 0.195 0.000 2.443 140 W HA 0.337 5.032 4.660 0.058 0.000 0.296 140 W C 3.073 179.663 176.519 0.118 0.000 1.202 140 W CA 2.301 59.695 57.345 0.081 0.000 1.312 140 W CB -0.392 28.968 29.460 -0.167 0.000 1.120 140 W HN 0.901 nan 8.180 nan 0.000 0.536 141 E N -0.155 120.245 120.200 0.335 0.000 2.216 141 E HA -0.150 4.239 4.350 0.066 0.000 0.192 141 E C 1.402 178.083 176.600 0.135 0.000 0.988 141 E CA 1.749 58.285 56.400 0.226 0.000 0.834 141 E CB -0.474 29.346 29.700 0.201 0.000 0.772 141 E HN 0.234 nan 8.360 nan 0.000 0.479 142 D N -1.552 118.916 120.400 0.115 0.000 2.470 142 D HA 0.138 4.818 4.640 0.066 0.000 0.238 142 D C 2.047 178.371 176.300 0.040 0.000 1.054 142 D CA 1.138 55.177 54.000 0.065 0.000 0.896 142 D CB 0.215 41.054 40.800 0.064 0.000 1.118 142 D HN 0.305 nan 8.370 nan 0.000 0.497 143 G N -0.192 108.648 108.800 0.067 0.000 2.615 143 G HA2 -0.102 3.898 3.960 0.066 0.000 0.213 143 G HA3 -0.102 3.898 3.960 0.066 0.000 0.213 143 G C 1.457 176.171 174.900 -0.310 0.000 1.215 143 G CA 0.179 45.333 45.100 0.090 0.000 0.843 143 G HN 0.268 nan 8.290 nan 0.000 0.571 144 F N 1.282 120.734 119.950 -0.829 0.000 2.102 144 F HA 0.021 4.592 4.527 0.072 0.000 0.298 144 F C 2.481 178.078 175.800 -0.338 0.000 1.105 144 F CA 1.375 58.698 58.000 -1.127 0.000 1.239 144 F CB -0.040 38.413 39.000 -0.912 0.000 0.991 144 F HN 0.060 nan 8.300 nan 0.000 0.474 145 I N 0.365 120.875 120.570 -0.100 0.000 2.252 145 I HA -0.294 3.915 4.170 0.066 0.000 0.245 145 I C 2.243 178.263 176.117 -0.161 0.000 1.102 145 I CA 1.402 62.648 61.300 -0.090 0.000 1.385 145 I CB -0.486 37.551 38.000 0.062 0.000 1.064 145 I HN 0.099 nan 8.210 nan 0.000 0.414 146 K N 0.557 120.868 120.400 -0.149 0.000 2.211 146 K HA -0.216 4.144 4.320 0.066 0.000 0.203 146 K C 2.092 178.557 176.600 -0.224 0.000 1.050 146 K CA 1.016 57.221 56.287 -0.138 0.000 0.945 146 K CB -0.079 32.373 32.500 -0.081 0.000 0.732 146 K HN 0.053 nan 8.250 nan 0.000 0.451 147 K N 0.659 120.826 120.400 -0.388 0.000 2.025 147 K HA -0.077 4.282 4.320 0.066 0.000 0.207 147 K C 1.375 177.564 176.600 -0.686 0.000 1.049 147 K CA 1.566 57.501 56.287 -0.587 0.000 0.933 147 K CB -0.061 31.905 32.500 -0.890 0.000 0.714 147 K HN 0.045 nan 8.250 nan 0.000 0.438 148 F N -0.706 118.999 119.950 -0.409 0.000 2.678 148 F HA 0.300 4.837 4.527 0.017 0.000 0.291 148 F C 0.484 176.148 175.800 -0.228 0.000 1.123 148 F CA -0.108 57.684 58.000 -0.347 0.000 1.395 148 F CB 0.681 39.346 39.000 -0.558 0.000 1.121 148 F HN 0.003 nan 8.300 nan 0.000 0.592 149 E N 1.470 121.629 120.200 -0.068 0.000 3.626 149 E HA 0.196 4.586 4.350 0.066 0.000 0.245 149 E C -2.509 174.059 176.600 -0.053 0.000 1.236 149 E CA -1.851 54.524 56.400 -0.041 0.000 1.072 149 E CB 0.653 30.337 29.700 -0.027 0.000 1.309 149 E HN -0.052 nan 8.360 nan 0.000 0.400 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.069 63.100 -0.053 0.000 0.800 150 P CB 0.000 31.664 31.700 -0.060 0.000 0.726