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 2bjn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMADEALFL LLHNEMVSGV YKSAEQGEVE NGRCITKLEN MGFRVGQGLI DATA SEQUENCE ERFXXXXXXX XXELDIMKFI CKDFWTTVFK KQIDNLRTNH QGIYVLQDNK DATA SEQUENCE FRLLTQMXXX XXXXEHASKY LAFTCGLIRG GLSNLGIKSI VTAEVSSMPA DATA SEQUENCE CKFQVMIQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.424 115.276 115.700 0.000 0.000 2.383 2 S HA -0.224 4.242 4.470 -0.006 0.000 0.229 2 S C 2.408 177.010 174.600 0.003 0.000 1.030 2 S CA 2.091 60.292 58.200 0.003 0.000 1.002 2 S CB -0.463 62.742 63.200 0.008 0.000 0.829 2 S HN 0.648 nan 8.310 nan 0.000 0.467 3 M N 1.731 121.332 119.600 0.002 0.000 2.117 3 M HA -0.056 4.420 4.480 -0.006 0.000 0.262 3 M C 2.310 178.609 176.300 -0.001 0.000 1.065 3 M CA 1.794 57.094 55.300 0.001 0.000 1.114 3 M CB -0.517 32.083 32.600 -0.000 0.000 1.361 3 M HN 0.499 nan 8.290 nan 0.000 0.408 4 A N 0.062 122.880 122.820 -0.003 0.000 1.929 4 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 4 A C 1.631 179.211 177.584 -0.005 0.000 1.176 4 A CA 1.829 53.863 52.037 -0.005 0.000 0.628 4 A CB -0.794 18.203 19.000 -0.006 0.000 0.816 4 A HN 0.542 nan 8.150 nan 0.000 0.444 5 D N 0.102 120.499 120.400 -0.006 0.000 2.149 5 D HA -0.140 4.497 4.640 -0.006 0.000 0.198 5 D C 1.736 178.034 176.300 -0.004 0.000 0.990 5 D CA 1.490 55.484 54.000 -0.010 0.000 0.839 5 D CB -0.357 40.435 40.800 -0.012 0.000 0.948 5 D HN 0.660 nan 8.370 nan 0.000 0.460 6 E N -0.042 120.160 120.200 0.004 0.000 2.358 6 E HA 0.051 4.397 4.350 -0.006 0.000 0.195 6 E C 1.747 178.354 176.600 0.011 0.000 1.010 6 E CA 0.517 56.925 56.400 0.014 0.000 0.856 6 E CB 0.174 29.885 29.700 0.018 0.000 0.795 6 E HN 0.181 nan 8.360 nan 0.000 0.504 7 A N 0.591 123.412 122.820 0.002 0.000 2.095 7 A HA 0.009 4.326 4.320 -0.006 0.000 0.212 7 A C 1.947 179.530 177.584 -0.002 0.000 1.162 7 A CA 0.062 52.094 52.037 -0.009 0.000 0.753 7 A CB -0.096 18.897 19.000 -0.012 0.000 0.840 7 A HN 0.183 nan 8.150 nan 0.000 0.468 8 L N -1.024 120.207 121.223 0.014 0.000 1.989 8 L HA -0.119 4.218 4.340 -0.006 0.000 0.211 8 L C 2.103 179.016 176.870 0.071 0.000 1.071 8 L CA 2.267 57.122 54.840 0.025 0.000 0.749 8 L CB -0.887 41.180 42.059 0.014 0.000 0.890 8 L HN 0.427 nan 8.230 nan 0.000 0.431 9 F N -0.428 119.459 119.950 -0.105 0.000 2.134 9 F HA -0.192 4.331 4.527 -0.006 0.000 0.299 9 F C 2.209 177.962 175.800 -0.078 0.000 1.097 9 F CA 1.694 59.614 58.000 -0.133 0.000 1.264 9 F CB -0.808 38.049 39.000 -0.238 0.000 1.001 9 F HN 0.209 nan 8.300 nan 0.000 0.479 10 L N 0.455 121.550 121.223 -0.214 0.000 2.013 10 L HA -0.218 4.119 4.340 -0.006 0.000 0.212 10 L C 2.180 178.970 176.870 -0.134 0.000 1.073 10 L CA 1.961 56.650 54.840 -0.251 0.000 0.753 10 L CB -1.054 40.919 42.059 -0.143 0.000 0.890 10 L HN 0.242 nan 8.230 nan 0.000 0.432 11 L N -1.263 119.919 121.223 -0.069 0.000 2.046 11 L HA -0.239 4.098 4.340 -0.006 0.000 0.208 11 L C 2.539 179.386 176.870 -0.038 0.000 1.077 11 L CA 1.426 56.243 54.840 -0.038 0.000 0.747 11 L CB -0.609 41.438 42.059 -0.020 0.000 0.896 11 L HN 0.316 nan 8.230 nan 0.000 0.432 12 L N -1.306 119.902 121.223 -0.025 0.000 2.056 12 L HA -0.238 4.099 4.340 -0.006 0.000 0.207 12 L C 2.762 179.584 176.870 -0.079 0.000 1.078 12 L CA 1.111 55.941 54.840 -0.016 0.000 0.749 12 L CB -0.831 41.264 42.059 0.060 0.000 0.901 12 L HN 0.373 nan 8.230 nan 0.000 0.433 13 H N 0.553 119.448 119.070 -0.291 0.000 2.353 13 H HA -0.157 4.394 4.556 -0.007 0.000 0.300 13 H C 1.937 177.158 175.328 -0.178 0.000 1.090 13 H CA 1.684 57.498 56.048 -0.390 0.000 1.327 13 H CB 0.245 29.576 29.762 -0.718 0.000 1.383 13 H HN 0.330 nan 8.280 nan 0.000 0.508 14 N N 0.813 119.472 118.700 -0.069 0.000 2.104 14 N HA -0.131 4.605 4.740 -0.006 0.000 0.190 14 N C 1.876 177.348 175.510 -0.063 0.000 1.024 14 N CA 0.939 53.985 53.050 -0.008 0.000 0.853 14 N CB -0.241 38.262 38.487 0.028 0.000 1.008 14 N HN 0.480 nan 8.380 nan 0.000 0.424 15 E N 0.613 120.770 120.200 -0.072 0.000 2.072 15 E HA -0.074 4.272 4.350 -0.006 0.000 0.191 15 E C 2.082 178.633 176.600 -0.082 0.000 0.985 15 E CA 0.630 56.996 56.400 -0.056 0.000 0.801 15 E CB -0.237 29.439 29.700 -0.039 0.000 0.750 15 E HN 0.463 nan 8.360 nan 0.000 0.452 16 M N 0.223 119.735 119.600 -0.147 0.000 2.080 16 M HA -0.164 4.312 4.480 -0.006 0.000 0.260 16 M C 2.450 178.661 176.300 -0.149 0.000 1.068 16 M CA 1.283 56.490 55.300 -0.155 0.000 1.109 16 M CB -0.399 32.057 32.600 -0.240 0.000 1.342 16 M HN -0.046 nan 8.290 nan 0.000 0.405 17 V N -0.621 119.134 119.914 -0.265 0.000 2.261 17 V HA -0.253 3.864 4.120 -0.006 0.000 0.246 17 V C 2.475 178.561 176.094 -0.013 0.000 1.047 17 V CA 2.171 64.349 62.300 -0.203 0.000 1.015 17 V CB -0.907 30.603 31.823 -0.522 0.000 0.642 17 V HN 0.531 nan 8.190 nan 0.000 0.446 18 S N 0.567 116.250 115.700 -0.030 0.000 2.359 18 S HA -0.163 4.303 4.470 -0.006 0.000 0.224 18 S C 2.053 176.689 174.600 0.059 0.000 1.035 18 S CA 1.993 60.213 58.200 0.033 0.000 1.018 18 S CB -0.706 62.508 63.200 0.022 0.000 0.876 18 S HN 0.645 nan 8.310 nan 0.000 0.448 19 G N 0.442 109.254 108.800 0.021 0.000 2.408 19 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.217 19 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.217 19 G C 1.497 176.403 174.900 0.011 0.000 1.150 19 G CA 0.913 46.022 45.100 0.015 0.000 0.776 19 G HN 0.467 nan 8.290 nan 0.000 0.542 20 V N -0.114 119.805 119.914 0.008 0.000 2.343 20 V HA -0.198 3.919 4.120 -0.006 0.000 0.247 20 V C 2.413 178.423 176.094 -0.140 0.000 1.051 20 V CA 1.583 63.845 62.300 -0.063 0.000 1.036 20 V CB -0.624 31.152 31.823 -0.079 0.000 0.654 20 V HN 0.433 nan 8.190 nan 0.000 0.451 21 Y N 0.353 120.629 120.300 -0.040 0.000 2.184 21 Y HA -0.167 4.377 4.550 -0.010 0.000 0.290 21 Y C 2.529 178.422 175.900 -0.011 0.000 1.129 21 Y CA 1.959 60.045 58.100 -0.023 0.000 1.144 21 Y CB -0.366 38.078 38.460 -0.027 0.000 0.995 21 Y HN 0.138 nan 8.280 nan 0.000 0.513 22 K N -0.276 120.191 120.400 0.111 0.000 2.103 22 K HA -0.134 4.182 4.320 -0.006 0.000 0.207 22 K C 1.647 178.261 176.600 0.023 0.000 1.048 22 K CA 1.757 58.080 56.287 0.060 0.000 0.930 22 K CB -0.190 32.338 32.500 0.047 0.000 0.716 22 K HN 0.104 nan 8.250 nan 0.000 0.444 23 S N 0.338 116.039 115.700 0.001 0.000 2.575 23 S HA 0.238 4.705 4.470 -0.006 0.000 0.215 23 S C 0.040 174.620 174.600 -0.034 0.000 0.966 23 S CA -0.023 58.169 58.200 -0.014 0.000 0.911 23 S CB 0.512 63.703 63.200 -0.017 0.000 0.780 23 S HN 0.444 nan 8.310 nan 0.000 0.514 24 A N 2.234 125.021 122.820 -0.055 0.000 2.498 24 A HA 0.196 4.513 4.320 -0.006 0.000 0.239 24 A C 0.437 177.995 177.584 -0.043 0.000 1.068 24 A CA -0.049 51.939 52.037 -0.081 0.000 0.766 24 A CB 0.210 19.134 19.000 -0.125 0.000 1.003 24 A HN 0.438 nan 8.150 nan 0.000 0.497 25 E N 1.615 121.789 120.200 -0.042 0.000 2.345 25 E HA 0.174 4.521 4.350 -0.006 0.000 0.259 25 E C -0.392 176.195 176.600 -0.021 0.000 1.117 25 E CA -0.576 55.809 56.400 -0.025 0.000 0.913 25 E CB 0.451 30.137 29.700 -0.023 0.000 1.057 25 E HN 0.728 nan 8.360 nan 0.000 0.432 26 Q N -0.090 119.703 119.800 -0.011 0.000 2.549 26 Q HA -0.051 4.286 4.340 -0.006 0.000 0.347 26 Q C 0.899 176.893 176.000 -0.009 0.000 1.081 26 Q CA 1.459 57.258 55.803 -0.006 0.000 1.093 26 Q CB 0.024 28.761 28.738 -0.002 0.000 1.067 26 Q HN 0.901 nan 8.270 nan 0.000 0.398 27 G N 2.503 111.300 108.800 -0.005 0.000 2.184 27 G HA2 -0.340 3.617 3.960 -0.006 0.000 0.264 27 G HA3 -0.340 3.617 3.960 -0.006 0.000 0.264 27 G C 0.609 175.501 174.900 -0.014 0.000 0.975 27 G CA 0.520 45.617 45.100 -0.005 0.000 0.642 27 G HN 0.734 nan 8.290 nan 0.000 0.536 28 E N -0.414 119.768 120.200 -0.031 0.000 2.299 28 E HA 0.151 4.498 4.350 -0.006 0.000 0.193 28 E C 2.474 179.027 176.600 -0.078 0.000 0.998 28 E CA 0.747 57.113 56.400 -0.057 0.000 0.851 28 E CB 0.128 29.781 29.700 -0.079 0.000 0.795 28 E HN 0.442 nan 8.360 nan 0.000 0.492 29 V N 1.628 121.510 119.914 -0.054 0.000 2.283 29 V HA -0.192 3.925 4.120 -0.006 0.000 0.243 29 V C 2.183 178.294 176.094 0.029 0.000 1.039 29 V CA 1.541 63.833 62.300 -0.013 0.000 1.016 29 V CB -0.244 31.630 31.823 0.085 0.000 0.650 29 V HN 0.181 nan 8.190 nan 0.000 0.449 30 E N 1.102 121.318 120.200 0.026 0.000 2.268 30 E HA -0.155 4.191 4.350 -0.006 0.000 0.195 30 E C 1.679 178.288 176.600 0.015 0.000 0.995 30 E CA 1.206 57.623 56.400 0.028 0.000 0.836 30 E CB -0.278 29.436 29.700 0.025 0.000 0.763 30 E HN 0.794 nan 8.360 nan 0.000 0.491 31 N N -0.743 117.958 118.700 0.002 0.000 2.280 31 N HA 0.013 4.749 4.740 -0.006 0.000 0.192 31 N C 1.138 176.646 175.510 -0.003 0.000 1.109 31 N CA 0.917 53.967 53.050 -0.001 0.000 0.855 31 N CB 0.658 39.141 38.487 -0.007 0.000 0.974 31 N HN 0.093 nan 8.380 nan 0.000 0.482 32 G N 0.828 109.627 108.800 -0.001 0.000 2.175 32 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.244 32 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.244 32 G C 1.046 175.936 174.900 -0.017 0.000 0.982 32 G CA 0.389 45.491 45.100 0.003 0.000 0.641 32 G HN 0.521 nan 8.290 nan 0.000 0.527 33 R N 0.447 120.922 120.500 -0.041 0.000 2.115 33 R HA 0.158 4.494 4.340 -0.006 0.000 0.230 33 R C 2.523 178.768 176.300 -0.092 0.000 1.111 33 R CA 2.450 58.517 56.100 -0.055 0.000 0.976 33 R CB -1.135 29.131 30.300 -0.057 0.000 0.870 33 R HN 0.551 nan 8.270 nan 0.000 0.445 34 C N 0.072 119.270 119.300 -0.171 0.000 2.425 34 C HA 0.013 4.470 4.460 -0.006 0.000 0.277 34 C C 2.417 177.334 174.990 -0.121 0.000 1.280 34 C CA 0.232 59.062 59.018 -0.314 0.000 1.744 34 C CB -0.831 26.396 27.740 -0.855 0.000 1.989 34 C HN 0.458 nan 8.230 nan 0.000 0.491 35 I N 1.925 122.485 120.570 -0.016 0.000 2.202 35 I HA -0.135 4.031 4.170 -0.006 0.000 0.242 35 I C 2.819 178.972 176.117 0.059 0.000 1.091 35 I CA 2.463 63.805 61.300 0.070 0.000 1.368 35 I CB -1.823 36.230 38.000 0.087 0.000 1.058 35 I HN 0.469 nan 8.210 nan 0.000 0.410 36 T N -1.236 113.332 114.554 0.024 0.000 2.833 36 T HA -0.178 4.168 4.350 -0.006 0.000 0.269 36 T C 1.900 176.616 174.700 0.027 0.000 1.054 36 T CA 1.029 63.141 62.100 0.019 0.000 1.135 36 T CB -0.277 68.589 68.868 -0.004 0.000 0.869 36 T HN 0.258 nan 8.240 nan 0.000 0.466 37 K N 0.798 121.206 120.400 0.014 0.000 2.009 37 K HA 0.042 4.359 4.320 -0.006 0.000 0.210 37 K C 2.347 179.005 176.600 0.096 0.000 1.049 37 K CA 1.582 57.886 56.287 0.029 0.000 0.929 37 K CB -0.500 31.994 32.500 -0.010 0.000 0.714 37 K HN 0.334 nan 8.250 nan 0.000 0.440 38 L N 1.078 122.375 121.223 0.124 0.000 2.046 38 L HA -0.203 4.134 4.340 -0.006 0.000 0.208 38 L C 2.307 179.329 176.870 0.253 0.000 1.077 38 L CA 1.358 56.344 54.840 0.243 0.000 0.747 38 L CB -0.322 41.884 42.059 0.245 0.000 0.896 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 E N -0.198 120.100 120.200 0.163 0.000 2.106 39 E HA -0.166 4.181 4.350 -0.006 0.000 0.192 39 E C 1.835 178.488 176.600 0.090 0.000 0.984 39 E CA 0.926 57.400 56.400 0.122 0.000 0.806 39 E CB -0.090 29.672 29.700 0.103 0.000 0.750 39 E HN 0.484 nan 8.360 nan 0.000 0.458 40 N N 0.541 119.287 118.700 0.076 0.000 2.270 40 N HA -0.067 4.670 4.740 -0.006 0.000 0.181 40 N C 1.754 177.338 175.510 0.123 0.000 1.016 40 N CA 0.973 54.061 53.050 0.064 0.000 0.870 40 N CB -0.078 38.422 38.487 0.022 0.000 0.979 40 N HN 0.177 nan 8.380 nan 0.000 0.431 41 M N -0.215 119.470 119.600 0.142 0.000 2.132 41 M HA 0.010 4.487 4.480 -0.006 0.000 0.263 41 M C 2.208 178.530 176.300 0.036 0.000 1.065 41 M CA 1.514 56.936 55.300 0.204 0.000 1.122 41 M CB -0.466 32.356 32.600 0.372 0.000 1.365 41 M HN 0.135 nan 8.290 nan 0.000 0.411 42 G N -0.124 108.470 108.800 -0.343 0.000 2.418 42 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.217 42 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.217 42 G C 1.387 176.096 174.900 -0.318 0.000 1.158 42 G CA 0.470 44.921 45.100 -1.081 0.000 0.771 42 G HN 0.392 nan 8.290 nan 0.000 0.545 43 F N 1.613 121.448 119.950 -0.192 0.000 2.069 43 F HA -0.086 4.438 4.527 -0.006 0.000 0.298 43 F C 2.944 178.722 175.800 -0.037 0.000 1.113 43 F CA 1.882 59.839 58.000 -0.072 0.000 1.214 43 F CB -0.071 38.911 39.000 -0.029 0.000 0.978 43 F HN -0.010 nan 8.300 nan 0.000 0.474 44 R N -0.331 120.285 120.500 0.194 0.000 2.096 44 R HA -0.133 4.203 4.340 -0.006 0.000 0.235 44 R C 2.109 178.420 176.300 0.018 0.000 1.127 44 R CA 1.589 57.757 56.100 0.113 0.000 0.968 44 R CB -0.806 29.584 30.300 0.149 0.000 0.861 44 R HN 0.267 nan 8.270 nan 0.000 0.440 45 V N 0.195 120.116 119.914 0.012 0.000 2.358 45 V HA -0.141 3.976 4.120 -0.006 0.000 0.246 45 V C 2.407 178.492 176.094 -0.015 0.000 1.047 45 V CA 2.073 64.384 62.300 0.018 0.000 1.035 45 V CB -0.865 31.023 31.823 0.108 0.000 0.658 45 V HN 0.530 nan 8.190 nan 0.000 0.452 46 G N -1.074 107.701 108.800 -0.042 0.000 2.446 46 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.217 46 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.217 46 G C 1.484 176.400 174.900 0.026 0.000 1.168 46 G CA 0.824 45.969 45.100 0.075 0.000 0.771 46 G HN 0.520 nan 8.290 nan 0.000 0.551 47 Q N -0.042 119.665 119.800 -0.154 0.000 2.045 47 Q HA -0.108 4.229 4.340 -0.006 0.000 0.206 47 Q C 2.880 178.876 176.000 -0.006 0.000 0.991 47 Q CA 1.344 57.067 55.803 -0.133 0.000 0.851 47 Q CB -0.526 28.102 28.738 -0.184 0.000 0.911 47 Q HN 0.468 nan 8.270 nan 0.000 0.418 48 G N 0.730 109.533 108.800 0.006 0.000 2.422 48 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.218 48 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.218 48 G C 1.408 176.338 174.900 0.049 0.000 1.146 48 G CA 0.482 45.595 45.100 0.021 0.000 0.769 48 G HN 0.166 nan 8.290 nan 0.000 0.547 49 L N 0.270 121.549 121.223 0.093 0.000 2.056 49 L HA -0.054 4.283 4.340 -0.006 0.000 0.207 49 L C 2.795 179.889 176.870 0.373 0.000 1.078 49 L CA 0.380 55.322 54.840 0.170 0.000 0.749 49 L CB -0.346 41.819 42.059 0.178 0.000 0.901 49 L HN 0.104 nan 8.230 nan 0.000 0.433 50 I N 0.016 120.814 120.570 0.379 0.000 2.208 50 I HA -0.255 3.912 4.170 -0.006 0.000 0.245 50 I C 2.510 178.766 176.117 0.231 0.000 1.097 50 I CA 1.402 62.916 61.300 0.358 0.000 1.363 50 I CB -1.082 37.008 38.000 0.150 0.000 1.051 50 I HN 0.308 nan 8.210 nan 0.000 0.413 51 E N 0.492 120.766 120.200 0.123 0.000 2.333 51 E HA -0.195 4.152 4.350 -0.006 0.000 0.198 51 E C 1.965 178.593 176.600 0.046 0.000 1.007 51 E CA 0.703 57.141 56.400 0.063 0.000 0.845 51 E CB -0.226 29.492 29.700 0.030 0.000 0.766 51 E HN 0.328 nan 8.360 nan 0.000 0.507 52 R N -1.079 119.446 120.500 0.041 0.000 2.334 52 R HA 0.201 4.538 4.340 -0.006 0.000 0.216 52 R C 0.155 176.364 176.300 -0.152 0.000 0.905 52 R CA -0.103 55.946 56.100 -0.085 0.000 1.064 52 R CB 0.037 30.223 30.300 -0.191 0.000 1.046 52 R HN -0.018 nan 8.270 nan 0.000 0.508 64 L N 2.313 123.550 121.223 0.023 0.000 2.093 64 L HA 0.003 4.340 4.340 -0.006 0.000 0.208 64 L C 1.467 178.313 176.870 -0.041 0.000 1.085 64 L CA 2.494 57.340 54.840 0.010 0.000 0.755 64 L CB -0.290 41.814 42.059 0.075 0.000 0.904 64 L HN 0.149 nan 8.230 nan 0.000 0.435 65 D N -0.209 120.177 120.400 -0.023 0.000 2.123 65 D HA -0.198 4.439 4.640 -0.006 0.000 0.196 65 D C 2.268 178.551 176.300 -0.029 0.000 0.992 65 D CA 1.816 55.803 54.000 -0.021 0.000 0.833 65 D CB -0.189 40.598 40.800 -0.022 0.000 0.954 65 D HN 0.426 nan 8.370 nan 0.000 0.455 66 I N 0.122 120.654 120.570 -0.064 0.000 2.264 66 I HA -0.252 3.915 4.170 -0.006 0.000 0.248 66 I C 2.119 178.192 176.117 -0.074 0.000 1.111 66 I CA 0.745 62.001 61.300 -0.073 0.000 1.382 66 I CB -0.086 37.850 38.000 -0.108 0.000 1.060 66 I HN 0.040 nan 8.210 nan 0.000 0.418 67 M N 0.107 119.597 119.600 -0.183 0.000 2.200 67 M HA -0.123 4.354 4.480 -0.006 0.000 0.265 67 M C 2.188 178.388 176.300 -0.166 0.000 1.066 67 M CA 1.621 56.749 55.300 -0.286 0.000 1.127 67 M CB -0.986 31.236 32.600 -0.630 0.000 1.379 67 M HN 0.128 nan 8.290 nan 0.000 0.420 68 K N -0.522 119.823 120.400 -0.091 0.000 2.147 68 K HA -0.172 4.145 4.320 -0.006 0.000 0.205 68 K C 1.847 178.444 176.600 -0.005 0.000 1.049 68 K CA 1.301 57.563 56.287 -0.042 0.000 0.936 68 K CB -0.424 32.072 32.500 -0.008 0.000 0.722 68 K HN 0.214 nan 8.250 nan 0.000 0.446 69 F N 1.628 121.511 119.950 -0.112 0.000 2.206 69 F HA -0.138 4.385 4.527 -0.006 0.000 0.298 69 F C 1.744 177.490 175.800 -0.090 0.000 1.090 69 F CA 0.937 58.869 58.000 -0.113 0.000 1.323 69 F CB 0.041 38.943 39.000 -0.163 0.000 1.028 69 F HN -0.155 nan 8.300 nan 0.000 0.492 70 I N 0.300 120.764 120.570 -0.178 0.000 2.208 70 I HA -0.326 3.841 4.170 -0.006 0.000 0.245 70 I C 2.541 178.636 176.117 -0.037 0.000 1.097 70 I CA 1.197 62.366 61.300 -0.219 0.000 1.363 70 I CB -1.895 35.976 38.000 -0.214 0.000 1.051 70 I HN 0.297 nan 8.210 nan 0.000 0.413 71 C N 0.182 119.417 119.300 -0.108 0.000 2.432 71 C HA -0.090 4.366 4.460 -0.006 0.000 0.282 71 C C 2.520 177.494 174.990 -0.028 0.000 1.388 71 C CA 0.670 59.611 59.018 -0.129 0.000 1.777 71 C CB -0.670 26.975 27.740 -0.158 0.000 1.882 71 C HN 0.414 nan 8.230 nan 0.000 0.520 72 K N 0.866 121.236 120.400 -0.050 0.000 2.758 72 K HA 0.158 4.475 4.320 -0.006 0.000 0.247 72 K C 1.357 177.930 176.600 -0.044 0.000 1.155 72 K CA 0.762 57.039 56.287 -0.017 0.000 1.011 72 K CB -0.902 31.588 32.500 -0.016 0.000 1.633 72 K HN 0.055 nan 8.250 nan 0.000 0.438 73 D N 0.436 120.717 120.400 -0.198 0.000 2.104 73 D HA -0.155 4.481 4.640 -0.006 0.000 0.194 73 D C 1.694 177.832 176.300 -0.270 0.000 0.994 73 D CA 1.246 55.121 54.000 -0.209 0.000 0.830 73 D CB -0.168 40.481 40.800 -0.252 0.000 0.959 73 D HN 0.091 nan 8.370 nan 0.000 0.452 74 F N -0.112 119.351 119.950 -0.810 0.000 2.084 74 F HA -0.118 4.405 4.527 -0.007 0.000 0.296 74 F C 2.140 177.877 175.800 -0.106 0.000 1.111 74 F CA 1.292 58.978 58.000 -0.524 0.000 1.224 74 F CB -0.219 38.381 39.000 -0.668 0.000 0.991 74 F HN 0.068 nan 8.300 nan 0.000 0.471 75 W N 0.885 122.191 121.300 0.011 0.000 2.342 75 W HA -0.226 4.429 4.660 -0.009 0.000 0.297 75 W C 2.139 178.697 176.519 0.064 0.000 1.213 75 W CA 2.088 59.507 57.345 0.123 0.000 1.251 75 W CB -0.583 28.971 29.460 0.157 0.000 1.136 75 W HN 0.001 nan 8.180 nan 0.000 0.526 76 T N -0.328 114.328 114.554 0.169 0.000 2.867 76 T HA -0.153 4.193 4.350 -0.006 0.000 0.268 76 T C 1.584 176.266 174.700 -0.031 0.000 1.057 76 T CA 1.961 64.118 62.100 0.095 0.000 1.136 76 T CB -0.462 68.459 68.868 0.090 0.000 0.874 76 T HN 0.037 nan 8.240 nan 0.000 0.466 77 T N 1.674 116.171 114.554 -0.095 0.000 2.708 77 T HA -0.063 4.283 4.350 -0.006 0.000 0.266 77 T C 2.136 176.620 174.700 -0.359 0.000 1.037 77 T CA 1.042 63.039 62.100 -0.171 0.000 1.146 77 T CB -0.355 68.438 68.868 -0.124 0.000 0.865 77 T HN 0.169 nan 8.240 nan 0.000 0.435 78 V N -0.186 119.374 119.914 -0.589 0.000 2.446 78 V HA 0.090 4.207 4.120 -0.006 0.000 0.244 78 V C 1.534 177.087 176.094 -0.901 0.000 1.039 78 V CA 1.328 63.033 62.300 -0.992 0.000 1.045 78 V CB -0.398 30.524 31.823 -1.501 0.000 0.681 78 V HN 0.407 nan 8.190 nan 0.000 0.459 79 F N -0.559 119.195 119.950 -0.327 0.000 2.682 79 F HA 0.373 4.897 4.527 -0.005 0.000 0.308 79 F C 1.027 176.788 175.800 -0.065 0.000 1.093 79 F CA -0.645 57.233 58.000 -0.204 0.000 1.244 79 F CB 0.294 39.086 39.000 -0.347 0.000 1.052 79 F HN -0.080 nan 8.300 nan 0.000 0.573 80 K N 0.748 121.186 120.400 0.063 0.000 3.209 80 K HA -0.245 4.072 4.320 -0.006 0.000 0.289 80 K C -0.311 176.364 176.600 0.126 0.000 1.191 80 K CA 1.006 57.334 56.287 0.069 0.000 0.851 80 K CB -2.392 30.136 32.500 0.048 0.000 1.242 80 K HN 0.657 nan 8.250 nan 0.000 0.480 81 K N -1.720 118.804 120.400 0.207 0.000 2.615 81 K HA 0.485 4.801 4.320 -0.006 0.000 0.291 81 K C -0.869 175.937 176.600 0.343 0.000 1.017 81 K CA -1.132 55.292 56.287 0.227 0.000 0.882 81 K CB 1.086 33.712 32.500 0.211 0.000 1.522 81 K HN -0.082 nan 8.250 nan 0.000 0.412 82 Q N 0.619 120.560 119.800 0.235 0.000 2.256 82 Q HA 0.367 4.703 4.340 -0.006 0.000 0.232 82 Q C -0.048 175.994 176.000 0.069 0.000 0.965 82 Q CA -1.023 54.890 55.803 0.183 0.000 0.908 82 Q CB 0.735 29.517 28.738 0.074 0.000 1.209 82 Q HN 0.357 nan 8.270 nan 0.000 0.489 83 I N 2.185 122.634 120.570 -0.202 0.000 2.752 83 I HA -0.145 4.022 4.170 -0.006 0.000 0.287 83 I C 0.856 176.878 176.117 -0.158 0.000 1.188 83 I CA 0.692 61.746 61.300 -0.410 0.000 1.427 83 I CB 0.532 38.169 38.000 -0.606 0.000 1.365 83 I HN 0.751 nan 8.210 nan 0.000 0.585 84 D N 4.121 124.453 120.400 -0.112 0.000 2.183 84 D HA -0.074 4.563 4.640 -0.006 0.000 0.203 84 D C 0.565 176.835 176.300 -0.051 0.000 0.969 84 D CA 1.318 55.290 54.000 -0.046 0.000 0.842 84 D CB 0.292 41.084 40.800 -0.014 0.000 0.957 84 D HN 0.556 nan 8.370 nan 0.000 0.484 85 N N -0.539 118.116 118.700 -0.075 0.000 2.455 85 N HA 0.267 5.004 4.740 -0.006 0.000 0.285 85 N C -2.066 173.408 175.510 -0.061 0.000 1.080 85 N CA -0.565 52.453 53.050 -0.052 0.000 0.932 85 N CB 1.806 40.273 38.487 -0.033 0.000 1.610 85 N HN -0.165 nan 8.380 nan 0.000 0.493 86 L N 3.312 124.512 121.223 -0.038 0.000 2.298 86 L HA 0.608 4.945 4.340 -0.006 0.000 0.284 86 L C -0.860 176.029 176.870 0.032 0.000 1.013 86 L CA -0.342 54.492 54.840 -0.009 0.000 0.824 86 L CB 0.826 42.875 42.059 -0.018 0.000 1.221 86 L HN 0.594 nan 8.230 nan 0.000 0.418 87 R N 2.943 123.473 120.500 0.049 0.000 2.670 87 R HA 0.669 5.005 4.340 -0.006 0.000 0.289 87 R C -1.416 174.906 176.300 0.038 0.000 0.965 87 R CA -0.420 55.699 56.100 0.031 0.000 0.899 87 R CB 1.992 32.293 30.300 0.001 0.000 1.173 87 R HN 0.672 nan 8.270 nan 0.000 0.456 88 T N 2.294 116.830 114.554 -0.030 0.000 2.949 88 T HA 0.268 4.614 4.350 -0.006 0.000 0.300 88 T C -0.007 174.591 174.700 -0.170 0.000 0.988 88 T CA -0.620 61.378 62.100 -0.170 0.000 0.993 88 T CB 1.021 69.648 68.868 -0.401 0.000 0.984 88 T HN 0.728 nan 8.240 nan 0.000 0.442 89 N N 2.754 121.350 118.700 -0.172 0.000 2.395 89 N HA 0.054 4.791 4.740 -0.006 0.000 0.175 89 N C -0.357 174.841 175.510 -0.520 0.000 1.029 89 N CA 0.558 53.437 53.050 -0.286 0.000 0.897 89 N CB 0.340 38.706 38.487 -0.201 0.000 0.991 89 N HN 0.664 nan 8.380 nan 0.000 0.441 90 H N -0.540 118.446 119.070 -0.141 0.000 2.996 90 H HA 0.202 4.755 4.556 -0.005 0.000 0.368 90 H C -0.919 174.304 175.328 -0.174 0.000 1.185 90 H CA -0.724 55.249 56.048 -0.124 0.000 1.160 90 H CB 1.240 30.947 29.762 -0.093 0.000 1.820 90 H HN -0.127 nan 8.280 nan 0.000 0.547 91 Q N 0.942 120.744 119.800 0.004 0.000 2.478 91 Q HA 0.188 4.524 4.340 -0.006 0.000 0.323 91 Q C 0.983 176.948 176.000 -0.058 0.000 1.087 91 Q CA 1.550 57.328 55.803 -0.042 0.000 1.056 91 Q CB -0.003 28.734 28.738 -0.001 0.000 1.018 91 Q HN 1.002 nan 8.270 nan 0.000 0.387 92 G N 2.706 111.436 108.800 -0.117 0.000 2.157 92 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.248 92 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.248 92 G C -0.085 174.774 174.900 -0.068 0.000 0.979 92 G CA -0.013 45.062 45.100 -0.040 0.000 0.650 92 G HN 0.653 nan 8.290 nan 0.000 0.529 93 I N -0.372 120.046 120.570 -0.254 0.000 2.548 93 I HA 0.715 4.882 4.170 -0.006 0.000 0.287 93 I C -1.154 174.766 176.117 -0.327 0.000 1.103 93 I CA -1.461 59.750 61.300 -0.149 0.000 1.049 93 I CB 1.077 39.053 38.000 -0.039 0.000 1.232 93 I HN -0.001 nan 8.210 nan 0.000 0.429 94 Y N 5.362 125.676 120.300 0.023 0.000 2.485 94 Y HA 0.653 5.199 4.550 -0.007 0.000 0.345 94 Y C -0.416 175.490 175.900 0.009 0.000 0.998 94 Y CA -0.911 57.194 58.100 0.008 0.000 1.059 94 Y CB 2.254 40.712 38.460 -0.004 0.000 1.234 94 Y HN 0.191 nan 8.280 nan 0.000 0.461 95 V N 4.470 124.469 119.914 0.142 0.000 2.409 95 V HA 0.375 4.492 4.120 -0.006 0.000 0.291 95 V C -0.969 175.155 176.094 0.049 0.000 1.020 95 V CA -0.719 61.629 62.300 0.078 0.000 0.848 95 V CB 1.328 33.169 31.823 0.031 0.000 0.990 95 V HN 0.449 nan 8.190 nan 0.000 0.430 96 L N 4.857 126.103 121.223 0.037 0.000 2.280 96 L HA 0.531 4.867 4.340 -0.006 0.000 0.287 96 L C -0.022 176.830 176.870 -0.030 0.000 1.023 96 L CA 0.248 55.053 54.840 -0.058 0.000 0.819 96 L CB 1.425 43.388 42.059 -0.160 0.000 1.212 96 L HN 0.712 nan 8.230 nan 0.000 0.420 97 Q N 2.531 122.284 119.800 -0.078 0.000 2.307 97 Q HA 0.322 4.658 4.340 -0.006 0.000 0.262 97 Q C -1.290 174.677 176.000 -0.055 0.000 0.961 97 Q CA -0.578 55.197 55.803 -0.046 0.000 0.882 97 Q CB 1.509 30.224 28.738 -0.038 0.000 1.264 97 Q HN 0.500 nan 8.270 nan 0.000 0.446 98 D N 3.253 123.670 120.400 0.029 0.000 2.414 98 D HA 0.180 4.817 4.640 -0.006 0.000 0.232 98 D C -0.069 176.303 176.300 0.120 0.000 1.070 98 D CA -0.368 53.702 54.000 0.117 0.000 0.839 98 D CB 1.161 42.180 40.800 0.364 0.000 1.079 98 D HN 0.601 nan 8.370 nan 0.000 0.521 99 N N 2.676 121.430 118.700 0.090 0.000 2.396 99 N HA -0.084 4.653 4.740 -0.006 0.000 0.180 99 N C 0.172 175.736 175.510 0.090 0.000 1.028 99 N CA 0.765 53.856 53.050 0.069 0.000 0.893 99 N CB 0.232 38.747 38.487 0.047 0.000 0.967 99 N HN 0.418 nan 8.380 nan 0.000 0.440 100 K N 0.206 120.684 120.400 0.129 0.000 2.814 100 K HA 0.115 4.432 4.320 -0.006 0.000 0.205 100 K C -1.473 175.228 176.600 0.167 0.000 1.093 100 K CA -0.470 55.888 56.287 0.119 0.000 1.035 100 K CB 0.009 32.554 32.500 0.075 0.000 1.220 100 K HN -0.197 nan 8.250 nan 0.000 0.576 101 F N 2.896 122.870 119.950 0.040 0.000 2.506 101 F HA 0.162 4.688 4.527 -0.002 0.000 0.371 101 F C 1.385 177.184 175.800 -0.001 0.000 1.078 101 F CA -0.371 57.647 58.000 0.030 0.000 1.195 101 F CB 0.848 39.895 39.000 0.079 0.000 1.099 101 F HN 0.522 nan 8.300 nan 0.000 0.548 102 R N 4.345 124.505 120.500 -0.567 0.000 2.117 102 R HA -0.148 4.188 4.340 -0.006 0.000 0.243 102 R C 1.650 177.709 176.300 -0.401 0.000 1.143 102 R CA 2.026 57.914 56.100 -0.352 0.000 0.968 102 R CB -0.510 29.693 30.300 -0.162 0.000 0.863 102 R HN 0.854 nan 8.270 nan 0.000 0.444 103 L N -0.057 120.730 121.223 -0.726 0.000 2.465 103 L HA -0.018 4.318 4.340 -0.006 0.000 0.224 103 L C 1.264 178.037 176.870 -0.163 0.000 1.145 103 L CA 0.542 55.128 54.840 -0.424 0.000 0.834 103 L CB -0.121 41.634 42.059 -0.507 0.000 0.944 103 L HN 0.223 nan 8.230 nan 0.000 0.451 104 L N -0.788 120.374 121.223 -0.103 0.000 2.728 104 L HA 0.068 4.405 4.340 -0.006 0.000 0.238 104 L C 1.868 178.697 176.870 -0.068 0.000 1.143 104 L CA 0.088 54.902 54.840 -0.043 0.000 0.937 104 L CB -0.036 42.085 42.059 0.105 0.000 1.225 104 L HN 0.202 nan 8.230 nan 0.000 0.507 105 T N -3.693 110.809 114.554 -0.086 0.000 3.215 105 T HA -0.015 4.332 4.350 -0.006 0.000 0.254 105 T C 0.971 175.630 174.700 -0.068 0.000 1.149 105 T CA 0.293 62.357 62.100 -0.060 0.000 1.042 105 T CB -0.105 68.730 68.868 -0.054 0.000 0.966 105 T HN 0.327 nan 8.240 nan 0.000 0.534 106 Q N 0.707 120.448 119.800 -0.098 0.000 2.233 106 Q HA 0.503 4.839 4.340 -0.006 0.000 0.340 106 Q C -0.516 175.417 176.000 -0.111 0.000 0.899 106 Q CA -0.048 55.697 55.803 -0.095 0.000 1.139 106 Q CB 0.361 29.041 28.738 -0.098 0.000 1.273 106 Q HN 0.580 nan 8.270 nan 0.000 0.431 116 H N 0.564 119.658 119.070 0.041 0.000 2.548 116 H HA 0.303 4.863 4.556 0.007 0.000 0.268 116 H C 1.696 177.083 175.328 0.097 0.000 0.975 116 H CA 1.172 57.249 56.048 0.048 0.000 1.195 116 H CB 0.526 30.307 29.762 0.032 0.000 1.397 116 H HN 0.245 nan 8.280 nan 0.000 0.572 117 A N 0.333 123.267 122.820 0.191 0.000 2.178 117 A HA 0.014 4.330 4.320 -0.006 0.000 0.211 117 A C 2.312 180.038 177.584 0.236 0.000 1.157 117 A CA 0.339 52.514 52.037 0.230 0.000 0.780 117 A CB 0.011 19.095 19.000 0.140 0.000 0.828 117 A HN 0.166 nan 8.150 nan 0.000 0.476 118 S N 1.035 116.816 115.700 0.135 0.000 2.400 118 S HA -0.206 4.261 4.470 -0.006 0.000 0.232 118 S C 1.956 176.647 174.600 0.152 0.000 1.025 118 S CA 1.696 59.964 58.200 0.113 0.000 0.993 118 S CB -0.289 62.944 63.200 0.056 0.000 0.808 118 S HN 0.885 nan 8.310 nan 0.000 0.478 119 K N 0.446 120.912 120.400 0.111 0.000 2.280 119 K HA -0.105 4.212 4.320 -0.006 0.000 0.202 119 K C 1.050 177.653 176.600 0.006 0.000 1.047 119 K CA 1.363 57.669 56.287 0.032 0.000 0.942 119 K CB -0.465 31.924 32.500 -0.185 0.000 0.739 119 K HN 0.366 nan 8.250 nan 0.000 0.457 120 Y N 1.066 121.498 120.300 0.220 0.000 2.529 120 Y HA 0.155 4.700 4.550 -0.009 0.000 0.290 120 Y C 1.531 177.704 175.900 0.456 0.000 1.177 120 Y CA 0.299 58.620 58.100 0.369 0.000 1.305 120 Y CB 0.248 38.871 38.460 0.272 0.000 1.047 120 Y HN -0.033 nan 8.280 nan 0.000 0.522 121 L N -1.997 119.496 121.223 0.450 0.000 2.609 121 L HA 0.226 4.563 4.340 -0.006 0.000 0.230 121 L C 2.355 179.493 176.870 0.447 0.000 1.087 121 L CA 0.454 55.548 54.840 0.422 0.000 0.874 121 L CB -0.274 41.889 42.059 0.173 0.000 1.114 121 L HN 0.109 nan 8.230 nan 0.000 0.488 122 A N 0.752 123.804 122.820 0.386 0.000 1.877 122 A HA -0.255 4.062 4.320 -0.006 0.000 0.216 122 A C 2.127 179.953 177.584 0.404 0.000 1.186 122 A CA 1.505 53.743 52.037 0.335 0.000 0.620 122 A CB -0.724 18.437 19.000 0.269 0.000 0.822 122 A HN 0.385 nan 8.150 nan 0.000 0.443 123 F N 1.407 121.580 119.950 0.372 0.000 2.126 123 F HA -0.171 4.351 4.527 -0.008 0.000 0.299 123 F C 2.438 178.468 175.800 0.384 0.000 1.096 123 F CA 2.315 60.544 58.000 0.381 0.000 1.255 123 F CB -0.505 38.798 39.000 0.504 0.000 0.997 123 F HN 0.210 nan 8.300 nan 0.000 0.479 124 T N -0.403 114.539 114.554 0.646 0.000 2.821 124 T HA -0.203 4.144 4.350 -0.006 0.000 0.267 124 T C 2.149 177.036 174.700 0.313 0.000 1.046 124 T CA 1.465 63.868 62.100 0.505 0.000 1.139 124 T CB -1.023 68.250 68.868 0.675 0.000 0.871 124 T HN 0.415 nan 8.240 nan 0.000 0.454 125 C N 1.491 121.021 119.300 0.383 0.000 2.401 125 C HA -0.029 4.427 4.460 -0.006 0.000 0.276 125 C C 3.091 178.199 174.990 0.197 0.000 1.233 125 C CA 0.629 59.833 59.018 0.310 0.000 1.753 125 C CB -1.548 26.372 27.740 0.300 0.000 2.029 125 C HN 0.729 nan 8.230 nan 0.000 0.478 126 G N 0.121 109.007 108.800 0.143 0.000 2.418 126 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.217 126 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.217 126 G C 1.567 176.486 174.900 0.032 0.000 1.158 126 G CA 0.565 45.727 45.100 0.102 0.000 0.771 126 G HN 0.527 nan 8.290 nan 0.000 0.545 127 L N -0.016 121.165 121.223 -0.070 0.000 2.013 127 L HA -0.129 4.207 4.340 -0.006 0.000 0.212 127 L C 2.886 179.831 176.870 0.125 0.000 1.073 127 L CA 1.093 55.931 54.840 -0.003 0.000 0.753 127 L CB -0.348 41.749 42.059 0.065 0.000 0.890 127 L HN 0.225 nan 8.230 nan 0.000 0.432 128 I N -0.984 119.663 120.570 0.129 0.000 2.202 128 I HA -0.282 3.885 4.170 -0.006 0.000 0.242 128 I C 2.819 178.905 176.117 -0.053 0.000 1.091 128 I CA 1.088 62.401 61.300 0.020 0.000 1.368 128 I CB -0.347 37.707 38.000 0.090 0.000 1.058 128 I HN 0.200 nan 8.210 nan 0.000 0.410 129 R N 1.088 121.615 120.500 0.046 0.000 2.091 129 R HA -0.159 4.177 4.340 -0.006 0.000 0.238 129 R C 2.318 178.580 176.300 -0.064 0.000 1.136 129 R CA 1.781 57.937 56.100 0.094 0.000 0.959 129 R CB -0.579 29.880 30.300 0.265 0.000 0.856 129 R HN 0.437 nan 8.270 nan 0.000 0.437 130 G N -0.695 107.915 108.800 -0.316 0.000 2.418 130 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.217 130 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.217 130 G C 1.442 176.045 174.900 -0.495 0.000 1.158 130 G CA 0.742 45.248 45.100 -0.990 0.000 0.771 130 G HN 0.516 nan 8.290 nan 0.000 0.545 131 G N 0.967 109.601 108.800 -0.277 0.000 2.421 131 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.216 131 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.216 131 G C 1.816 176.578 174.900 -0.229 0.000 1.171 131 G CA 0.783 45.736 45.100 -0.244 0.000 0.775 131 G HN 0.417 nan 8.290 nan 0.000 0.543 132 L N 0.561 121.653 121.223 -0.219 0.000 2.046 132 L HA -0.093 4.244 4.340 -0.006 0.000 0.208 132 L C 3.097 179.914 176.870 -0.088 0.000 1.077 132 L CA 1.222 55.981 54.840 -0.135 0.000 0.747 132 L CB -0.498 41.506 42.059 -0.092 0.000 0.896 132 L HN 0.332 nan 8.230 nan 0.000 0.432 133 S N 0.412 116.057 115.700 -0.092 0.000 2.374 133 S HA -0.206 4.260 4.470 -0.006 0.000 0.227 133 S C 1.655 176.230 174.600 -0.041 0.000 1.037 133 S CA 1.939 60.127 58.200 -0.020 0.000 1.024 133 S CB -0.228 62.980 63.200 0.013 0.000 0.861 133 S HN 0.442 nan 8.310 nan 0.000 0.456 134 N N 0.595 119.238 118.700 -0.096 0.000 2.461 134 N HA 0.206 4.943 4.740 -0.006 0.000 0.188 134 N C 0.766 176.243 175.510 -0.055 0.000 1.134 134 N CA 0.307 53.320 53.050 -0.061 0.000 0.878 134 N CB -0.047 38.400 38.487 -0.067 0.000 0.972 134 N HN 0.425 nan 8.380 nan 0.000 0.456 135 L N -1.513 119.667 121.223 -0.072 0.000 2.653 135 L HA 0.341 4.678 4.340 -0.006 0.000 0.231 135 L C 1.030 177.870 176.870 -0.050 0.000 1.153 135 L CA -0.045 54.749 54.840 -0.076 0.000 0.933 135 L CB -0.041 41.950 42.059 -0.113 0.000 1.175 135 L HN 0.129 nan 8.230 nan 0.000 0.473 136 G N 0.503 109.287 108.800 -0.028 0.000 2.141 136 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.231 136 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.231 136 G C -0.071 174.829 174.900 0.000 0.000 0.984 136 G CA -0.430 44.664 45.100 -0.009 0.000 0.660 136 G HN 0.123 nan 8.290 nan 0.000 0.525 137 I N 1.010 121.579 120.570 -0.002 0.000 2.378 137 I HA 0.405 4.572 4.170 -0.006 0.000 0.291 137 I C 0.381 176.520 176.117 0.036 0.000 0.992 137 I CA -1.435 59.871 61.300 0.011 0.000 1.154 137 I CB 1.516 39.513 38.000 -0.005 0.000 1.315 137 I HN 0.033 nan 8.210 nan 0.000 0.448 138 K N 4.925 125.353 120.400 0.047 0.000 2.201 138 K HA 0.606 4.923 4.320 -0.006 0.000 0.278 138 K C -0.109 176.530 176.600 0.065 0.000 1.027 138 K CA -0.367 55.958 56.287 0.064 0.000 0.909 138 K CB 1.471 34.003 32.500 0.052 0.000 1.062 138 K HN 0.766 nan 8.250 nan 0.000 0.465 139 S N 2.259 118.007 115.700 0.081 0.000 2.607 139 S HA 0.579 5.046 4.470 -0.006 0.000 0.273 139 S C -0.766 173.886 174.600 0.086 0.000 1.148 139 S CA -1.055 57.194 58.200 0.081 0.000 0.833 139 S CB 1.207 64.454 63.200 0.080 0.000 1.130 139 S HN 0.326 nan 8.310 nan 0.000 0.470 140 I N 1.707 122.326 120.570 0.081 0.000 2.474 140 I HA 0.593 4.759 4.170 -0.006 0.000 0.294 140 I C -0.862 175.315 176.117 0.100 0.000 1.005 140 I CA -0.947 60.402 61.300 0.081 0.000 1.113 140 I CB 1.583 39.619 38.000 0.060 0.000 1.289 140 I HN 0.601 nan 8.210 nan 0.000 0.436 141 V N 4.984 124.969 119.914 0.118 0.000 2.525 141 V HA 0.557 4.674 4.120 -0.006 0.000 0.299 141 V C 0.160 176.347 176.094 0.155 0.000 1.034 141 V CA -0.464 61.927 62.300 0.152 0.000 0.863 141 V CB 2.063 33.995 31.823 0.183 0.000 0.999 141 V HN 0.954 nan 8.190 nan 0.000 0.423 142 T N 1.671 116.308 114.554 0.138 0.000 2.926 142 T HA 0.976 5.323 4.350 -0.006 0.000 0.289 142 T C -0.425 174.312 174.700 0.062 0.000 1.054 142 T CA -0.515 61.643 62.100 0.097 0.000 1.015 142 T CB 2.408 71.307 68.868 0.051 0.000 1.167 142 T HN 1.268 nan 8.240 nan 0.000 0.526 143 A N 0.938 123.735 122.820 -0.039 0.000 2.572 143 A HA 0.818 5.135 4.320 -0.006 0.000 0.295 143 A C -1.147 176.302 177.584 -0.226 0.000 1.072 143 A CA -1.069 50.806 52.037 -0.270 0.000 0.691 143 A CB 1.493 20.178 19.000 -0.525 0.000 1.291 143 A HN 1.139 nan 8.150 nan 0.000 0.404 144 E N 0.246 120.269 120.200 -0.295 0.000 2.383 144 E HA 0.599 4.946 4.350 -0.006 0.000 0.275 144 E C -1.440 175.031 176.600 -0.215 0.000 0.918 144 E CA -1.034 55.254 56.400 -0.187 0.000 0.764 144 E CB 1.841 31.470 29.700 -0.117 0.000 1.252 144 E HN 0.298 nan 8.360 nan 0.000 0.449 145 V N 3.129 122.965 119.914 -0.130 0.000 2.439 145 V HA -0.006 4.111 4.120 -0.006 0.000 0.271 145 V C 0.776 176.826 176.094 -0.074 0.000 1.040 145 V CA 0.297 62.540 62.300 -0.095 0.000 1.002 145 V CB 0.685 32.488 31.823 -0.034 0.000 1.000 145 V HN 0.862 nan 8.190 nan 0.000 0.477 146 S N 3.669 119.324 115.700 -0.076 0.000 2.325 146 S HA -0.032 4.435 4.470 -0.006 0.000 0.213 146 S C 0.726 175.309 174.600 -0.028 0.000 1.031 146 S CA 0.876 59.046 58.200 -0.051 0.000 0.984 146 S CB -0.023 63.149 63.200 -0.048 0.000 0.939 146 S HN 0.874 nan 8.310 nan 0.000 0.438 147 S N 0.757 116.446 115.700 -0.018 0.000 2.775 147 S HA 0.538 5.005 4.470 -0.006 0.000 0.277 147 S C -0.659 173.944 174.600 0.004 0.000 1.156 147 S CA -0.791 57.405 58.200 -0.006 0.000 1.081 147 S CB 1.015 64.213 63.200 -0.004 0.000 1.054 147 S HN 0.200 nan 8.310 nan 0.000 0.482 148 M N 4.845 124.449 119.600 0.006 0.000 2.301 148 M HA 0.082 4.559 4.480 -0.006 0.000 0.404 148 M C -1.676 174.636 176.300 0.020 0.000 1.497 148 M CA -0.787 54.523 55.300 0.016 0.000 0.867 148 M CB -0.008 32.598 32.600 0.009 0.000 2.037 148 M HN 0.518 nan 8.290 nan 0.000 0.496 149 P HA 0.284 nan 4.420 nan 0.000 0.259 149 P C -0.776 176.585 177.300 0.101 0.000 1.530 149 P CA -0.105 63.036 63.100 0.069 0.000 1.022 149 P CB -0.187 31.552 31.700 0.066 0.000 1.514 150 A N 0.010 122.865 122.820 0.058 0.000 2.425 150 A HA 0.428 4.745 4.320 -0.006 0.000 0.249 150 A C 0.013 177.592 177.584 -0.009 0.000 1.084 150 A CA 0.089 52.154 52.037 0.046 0.000 0.781 150 A CB -0.060 18.951 19.000 0.018 0.000 1.019 150 A HN 0.370 nan 8.150 nan 0.000 0.490 151 C N 1.211 120.479 119.300 -0.054 0.000 2.797 151 C HA 0.612 5.068 4.460 -0.006 0.000 0.306 151 C C -0.155 174.663 174.990 -0.286 0.000 1.207 151 C CA -0.829 58.035 59.018 -0.256 0.000 1.507 151 C CB 1.858 29.285 27.740 -0.521 0.000 2.028 151 C HN 0.906 nan 8.230 nan 0.000 0.475 152 K N 1.474 121.644 120.400 -0.384 0.000 2.323 152 K HA 0.640 4.956 4.320 -0.006 0.000 0.259 152 K C -1.520 174.805 176.600 -0.458 0.000 0.947 152 K CA -0.109 56.010 56.287 -0.280 0.000 0.819 152 K CB 1.306 33.718 32.500 -0.146 0.000 1.109 152 K HN 0.460 nan 8.250 nan 0.000 0.429 153 F N 1.875 121.771 119.950 -0.091 0.000 2.404 153 F HA 0.252 4.779 4.527 0.001 0.000 0.354 153 F C 0.435 176.227 175.800 -0.013 0.000 1.122 153 F CA -0.614 57.362 58.000 -0.040 0.000 1.080 153 F CB 1.668 40.658 39.000 -0.018 0.000 1.131 153 F HN 0.364 nan 8.300 nan 0.000 0.471 154 Q N 3.230 123.119 119.800 0.148 0.000 2.347 154 Q HA 0.577 4.913 4.340 -0.006 0.000 0.262 154 Q C -1.593 174.494 176.000 0.145 0.000 0.980 154 Q CA -0.545 55.327 55.803 0.115 0.000 0.867 154 Q CB 1.441 30.214 28.738 0.058 0.000 1.242 154 Q HN 0.565 nan 8.270 nan 0.000 0.453 155 V N 6.018 126.031 119.914 0.165 0.000 2.370 155 V HA 0.422 4.539 4.120 -0.006 0.000 0.283 155 V C -0.260 175.944 176.094 0.184 0.000 1.023 155 V CA -0.376 62.026 62.300 0.170 0.000 0.857 155 V CB 1.386 33.307 31.823 0.163 0.000 0.985 155 V HN 0.897 nan 8.190 nan 0.000 0.443 156 M N 6.092 125.771 119.600 0.133 0.000 2.046 156 M HA 0.487 4.964 4.480 -0.006 0.000 0.309 156 M C -0.630 175.727 176.300 0.095 0.000 0.935 156 M CA -0.519 54.840 55.300 0.099 0.000 0.915 156 M CB 1.831 34.469 32.600 0.065 0.000 1.474 156 M HN 0.685 nan 8.290 nan 0.000 0.415 157 I N 3.801 124.436 120.570 0.109 0.000 2.588 157 I HA 0.134 4.300 4.170 -0.006 0.000 0.283 157 I C -0.472 175.680 176.117 0.058 0.000 1.119 157 I CA 0.471 61.825 61.300 0.092 0.000 1.419 157 I CB 0.537 38.608 38.000 0.117 0.000 1.394 157 I HN 0.533 nan 8.210 nan 0.000 0.562 158 Q N 6.370 126.201 119.800 0.050 0.000 2.282 158 Q HA 0.779 5.116 4.340 -0.006 0.000 0.260 158 Q C -0.342 175.676 176.000 0.030 0.000 0.964 158 Q CA -0.586 55.238 55.803 0.036 0.000 0.880 158 Q CB 1.543 30.302 28.738 0.035 0.000 1.286 158 Q HN 0.877 nan 8.270 nan 0.000 0.445 159 K N 0.000 120.414 120.400 0.023 0.000 2.780 159 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 159 K CA 0.000 nan 56.287 nan 0.000 0.838 159 K CB 0.000 nan 32.500 nan 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543