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 1gu0_1_H DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.106 56.100 0.011 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 S N 1.545 117.251 115.700 0.009 0.000 2.686 3 S HA 0.323 4.794 4.470 0.002 0.000 0.270 3 S C 1.029 175.636 174.600 0.012 0.000 1.194 3 S CA -0.739 57.468 58.200 0.011 0.000 0.990 3 S CB 0.872 64.078 63.200 0.011 0.000 1.029 3 S HN 0.495 nan 8.310 nan 0.000 0.560 4 L N 0.913 122.146 121.223 0.017 0.000 2.046 4 L HA 0.072 4.413 4.340 0.002 0.000 0.208 4 L C 2.794 179.677 176.870 0.022 0.000 1.077 4 L CA 2.252 57.106 54.840 0.023 0.000 0.747 4 L CB -1.234 40.845 42.059 0.033 0.000 0.896 4 L HN 0.955 nan 8.230 nan 0.000 0.432 5 A N -1.439 121.394 122.820 0.020 0.000 2.066 5 A HA -0.145 4.176 4.320 0.002 0.000 0.218 5 A C 2.049 179.634 177.584 0.002 0.000 1.157 5 A CA 1.522 53.568 52.037 0.014 0.000 0.670 5 A CB -0.693 18.316 19.000 0.016 0.000 0.804 5 A HN 0.590 nan 8.150 nan 0.000 0.453 6 N N -0.594 118.105 118.700 -0.002 0.000 2.132 6 N HA 0.203 4.944 4.740 0.002 0.000 0.187 6 N C 0.526 176.018 175.510 -0.031 0.000 1.038 6 N CA 0.759 53.801 53.050 -0.013 0.000 0.846 6 N CB -0.013 38.469 38.487 -0.009 0.000 1.012 6 N HN 0.453 nan 8.380 nan 0.000 0.429 7 A N 0.558 123.357 122.820 -0.035 0.000 2.498 7 A HA 0.558 4.879 4.320 0.002 0.000 0.298 7 A C -2.659 174.889 177.584 -0.061 0.000 1.075 7 A CA -1.394 50.596 52.037 -0.079 0.000 0.714 7 A CB 1.410 20.356 19.000 -0.091 0.000 1.299 7 A HN -0.088 nan 8.150 nan 0.000 0.407 8 P HA 0.360 nan 4.420 nan 0.000 0.272 8 P C -0.657 176.701 177.300 0.096 0.000 1.240 8 P CA -0.012 63.079 63.100 -0.014 0.000 0.791 8 P CB 0.443 32.125 31.700 -0.029 0.000 0.978 9 I N 1.229 121.872 120.570 0.122 0.000 2.342 9 I HA 0.222 4.393 4.170 0.002 0.000 0.291 9 I C 0.872 177.088 176.117 0.165 0.000 1.010 9 I CA -0.740 60.641 61.300 0.134 0.000 1.308 9 I CB 0.738 38.793 38.000 0.091 0.000 1.400 9 I HN 0.252 nan 8.210 nan 0.000 0.488 10 M N 8.036 127.709 119.600 0.123 0.000 2.185 10 M HA 0.361 4.842 4.480 0.002 0.000 0.357 10 M C -0.833 175.434 176.300 -0.055 0.000 1.260 10 M CA 0.286 55.560 55.300 -0.042 0.000 1.124 10 M CB 0.345 32.767 32.600 -0.297 0.000 1.600 10 M HN 0.290 nan 8.290 nan 0.000 0.467 11 I N 7.639 128.145 120.570 -0.106 0.000 2.420 11 I HA 0.298 4.469 4.170 0.002 0.000 0.282 11 I C -1.023 174.917 176.117 -0.296 0.000 1.019 11 I CA -0.345 60.862 61.300 -0.155 0.000 1.130 11 I CB 0.411 38.313 38.000 -0.162 0.000 1.262 11 I HN 0.681 nan 8.210 nan 0.000 0.454 12 L N 6.439 127.564 121.223 -0.162 0.000 2.307 12 L HA 0.486 4.827 4.340 0.002 0.000 0.282 12 L C 0.163 176.982 176.870 -0.086 0.000 1.051 12 L CA -0.460 54.319 54.840 -0.102 0.000 0.804 12 L CB 1.184 43.261 42.059 0.030 0.000 1.197 12 L HN 0.491 nan 8.230 nan 0.000 0.431 13 N N 1.953 120.618 118.700 -0.059 0.000 2.372 13 N HA 0.341 5.082 4.740 0.002 0.000 0.285 13 N C -0.030 175.522 175.510 0.070 0.000 1.008 13 N CA -0.290 52.762 53.050 0.003 0.000 0.880 13 N CB 2.513 40.985 38.487 -0.025 0.000 1.239 13 N HN 0.759 nan 8.380 nan 0.000 0.484 14 G N 1.768 110.598 108.800 0.051 0.000 2.553 14 G HA2 0.252 4.212 3.960 0.002 0.000 0.278 14 G HA3 0.252 4.212 3.960 0.002 0.000 0.278 14 G C -2.392 172.500 174.900 -0.013 0.000 1.349 14 G CA -0.731 44.398 45.100 0.049 0.000 1.037 14 G HN 0.284 nan 8.290 nan 0.000 0.508 15 P HA 0.047 nan 4.420 nan 0.000 0.269 15 P C -0.080 177.150 177.300 -0.117 0.000 1.215 15 P CA 0.062 63.065 63.100 -0.161 0.000 0.780 15 P CB 0.847 32.323 31.700 -0.373 0.000 0.898 16 N N -0.364 118.286 118.700 -0.083 0.000 2.967 16 N HA -0.162 4.579 4.740 0.002 0.000 0.218 16 N C 1.107 176.596 175.510 -0.035 0.000 0.870 16 N CA 0.959 53.970 53.050 -0.065 0.000 1.030 16 N CB -1.643 36.793 38.487 -0.084 0.000 1.027 16 N HN 0.393 nan 8.380 nan 0.000 0.603 17 L N 2.063 123.279 121.223 -0.011 0.000 2.362 17 L HA -0.073 4.268 4.340 0.002 0.000 0.219 17 L C 2.159 179.050 176.870 0.034 0.000 1.134 17 L CA 1.244 56.098 54.840 0.023 0.000 0.807 17 L CB -0.453 41.640 42.059 0.057 0.000 0.927 17 L HN 0.345 nan 8.230 nan 0.000 0.447 18 N N 1.144 119.863 118.700 0.032 0.000 2.334 18 N HA -0.223 4.518 4.740 0.002 0.000 0.187 18 N C 1.357 176.877 175.510 0.016 0.000 1.016 18 N CA 1.342 54.414 53.050 0.037 0.000 0.879 18 N CB -0.351 38.159 38.487 0.038 0.000 0.965 18 N HN 0.430 nan 8.380 nan 0.000 0.438 19 L N 0.450 121.670 121.223 -0.004 0.000 2.685 19 L HA 0.273 4.614 4.340 0.002 0.000 0.233 19 L C 0.264 177.120 176.870 -0.022 0.000 1.173 19 L CA -0.633 54.196 54.840 -0.018 0.000 0.961 19 L CB -0.082 41.955 42.059 -0.038 0.000 1.217 19 L HN 0.049 nan 8.230 nan 0.000 0.478 20 L N 1.042 122.261 121.223 -0.005 0.000 2.462 20 L HA 0.302 4.643 4.340 0.002 0.000 0.272 20 L C 1.253 178.129 176.870 0.009 0.000 1.166 20 L CA 1.077 55.919 54.840 0.002 0.000 0.880 20 L CB 0.539 42.614 42.059 0.026 0.000 1.142 20 L HN 0.330 nan 8.230 nan 0.000 0.473 21 G N 3.175 111.988 108.800 0.022 0.000 2.162 21 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 21 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 21 G C 0.656 175.572 174.900 0.028 0.000 0.976 21 G CA 0.609 45.731 45.100 0.036 0.000 0.655 21 G HN 0.655 nan 8.290 nan 0.000 0.533 22 Q N -1.160 118.648 119.800 0.013 0.000 2.179 22 Q HA 0.349 4.690 4.340 0.002 0.000 0.213 22 Q C 2.133 178.139 176.000 0.011 0.000 0.833 22 Q CA -0.356 55.453 55.803 0.010 0.000 0.990 22 Q CB 0.671 29.409 28.738 -0.000 0.000 1.132 22 Q HN 0.558 nan 8.270 nan 0.000 0.493 23 R N 0.539 121.052 120.500 0.022 0.000 1.806 23 R HA 0.166 4.507 4.340 0.002 0.000 0.156 23 R C 0.684 177.042 176.300 0.097 0.000 1.954 23 R CA 1.134 57.249 56.100 0.026 0.000 1.548 23 R CB 0.205 30.464 30.300 -0.068 0.000 1.149 23 R HN 0.002 nan 8.270 nan 0.000 0.478 24 Q N 1.767 121.695 119.800 0.214 0.000 2.700 24 Q HA 0.315 4.656 4.340 0.002 0.000 0.249 24 Q C -2.551 173.540 176.000 0.152 0.000 1.033 24 Q CA -2.038 53.880 55.803 0.190 0.000 0.804 24 Q CB 1.005 29.888 28.738 0.241 0.000 1.164 24 Q HN 0.169 nan 8.270 nan 0.000 0.500 25 P HA 0.368 nan 4.420 nan 0.000 0.262 25 P C 0.562 177.884 177.300 0.036 0.000 1.455 25 P CA 1.667 64.806 63.100 0.066 0.000 1.217 25 P CB 0.360 32.087 31.700 0.045 0.000 1.625 26 E N 0.667 120.878 120.200 0.019 0.000 1.532 26 E HA -0.008 4.343 4.350 0.002 0.000 0.234 26 E C 1.277 177.835 176.600 -0.071 0.000 1.061 26 E CA 0.505 56.895 56.400 -0.016 0.000 1.424 26 E CB -1.276 28.420 29.700 -0.008 0.000 4.305 26 E HN 0.124 nan 8.360 nan 0.000 0.816 27 I N -0.142 120.348 120.570 -0.135 0.000 3.339 27 I HA 0.658 4.829 4.170 0.002 0.000 0.285 27 I C 1.373 177.130 176.117 -0.600 0.000 1.201 27 I CA 0.850 61.934 61.300 -0.361 0.000 1.434 27 I CB -0.270 37.457 38.000 -0.455 0.000 1.152 27 I HN 0.418 nan 8.210 nan 0.000 0.443 28 Y N 0.527 120.834 120.300 0.012 0.000 2.534 28 Y HA 0.704 5.255 4.550 0.002 0.000 0.329 28 Y C 1.296 177.204 175.900 0.014 0.000 1.154 28 Y CA -0.956 57.153 58.100 0.016 0.000 1.192 28 Y CB 0.599 39.069 38.460 0.017 0.000 1.275 28 Y HN 0.243 nan 8.280 nan 0.000 0.491 29 G N -0.294 108.605 108.800 0.166 0.000 2.527 29 G HA2 0.190 4.151 3.960 0.002 0.000 0.279 29 G HA3 0.190 4.151 3.960 0.002 0.000 0.279 29 G C 0.677 175.624 174.900 0.078 0.000 1.374 29 G CA 0.314 45.469 45.100 0.090 0.000 1.053 29 G HN 0.575 nan 8.290 nan 0.000 0.539 30 S N -1.590 114.137 115.700 0.046 0.000 2.589 30 S HA 0.153 4.624 4.470 0.002 0.000 0.235 30 S C 0.326 174.936 174.600 0.017 0.000 1.051 30 S CA -0.194 58.025 58.200 0.032 0.000 0.978 30 S CB -0.051 63.160 63.200 0.020 0.000 0.929 30 S HN 0.532 nan 8.310 nan 0.000 0.523 31 D N 3.018 123.426 120.400 0.013 0.000 2.399 31 D HA 0.214 4.855 4.640 0.002 0.000 0.241 31 D C 0.513 176.808 176.300 -0.009 0.000 1.133 31 D CA 0.648 54.644 54.000 -0.008 0.000 0.890 31 D CB 1.413 42.205 40.800 -0.014 0.000 1.201 31 D HN 0.480 nan 8.370 nan 0.000 0.432 32 T N -1.310 113.225 114.554 -0.032 0.000 2.949 32 T HA 0.219 4.569 4.350 0.002 0.000 0.287 32 T C 1.241 175.904 174.700 -0.061 0.000 1.034 32 T CA -0.879 61.203 62.100 -0.031 0.000 1.018 32 T CB 1.106 69.954 68.868 -0.033 0.000 1.135 32 T HN 0.021 nan 8.240 nan 0.000 0.532 33 L N 1.057 122.259 121.223 -0.035 0.000 2.129 33 L HA 0.007 4.348 4.340 0.002 0.000 0.212 33 L C 2.815 179.579 176.870 -0.176 0.000 1.087 33 L CA 2.279 57.099 54.840 -0.033 0.000 0.757 33 L CB -1.574 40.531 42.059 0.076 0.000 0.896 33 L HN 0.979 nan 8.230 nan 0.000 0.434 34 A N -1.206 121.522 122.820 -0.153 0.000 1.930 34 A HA -0.176 4.145 4.320 0.002 0.000 0.217 34 A C 1.967 179.412 177.584 -0.231 0.000 1.175 34 A CA 1.626 53.538 52.037 -0.209 0.000 0.627 34 A CB -0.502 18.423 19.000 -0.125 0.000 0.815 34 A HN 0.459 nan 8.150 nan 0.000 0.443 35 D N -0.084 120.215 120.400 -0.168 0.000 2.144 35 D HA -0.096 4.545 4.640 0.002 0.000 0.200 35 D C 2.042 178.212 176.300 -0.216 0.000 0.978 35 D CA 1.396 55.302 54.000 -0.157 0.000 0.833 35 D CB -0.381 40.361 40.800 -0.097 0.000 0.961 35 D HN 0.242 nan 8.370 nan 0.000 0.470 36 V N 1.214 120.966 119.914 -0.270 0.000 2.427 36 V HA -0.209 3.912 4.120 0.002 0.000 0.248 36 V C 2.481 178.294 176.094 -0.467 0.000 1.051 36 V CA 1.567 63.658 62.300 -0.349 0.000 1.048 36 V CB -0.457 31.085 31.823 -0.469 0.000 0.666 36 V HN 0.195 nan 8.190 nan 0.000 0.456 37 E N 0.349 120.043 120.200 -0.844 0.000 2.118 37 E HA -0.247 4.104 4.350 0.002 0.000 0.195 37 E C 2.200 178.525 176.600 -0.459 0.000 0.992 37 E CA 1.439 57.164 56.400 -1.125 0.000 0.804 37 E CB -0.199 28.696 29.700 -1.343 0.000 0.741 37 E HN 0.589 nan 8.360 nan 0.000 0.458 38 A N 0.715 123.340 122.820 -0.325 0.000 1.930 38 A HA -0.102 4.219 4.320 0.002 0.000 0.217 38 A C 2.153 179.665 177.584 -0.119 0.000 1.175 38 A CA 0.859 52.786 52.037 -0.183 0.000 0.627 38 A CB -0.510 18.400 19.000 -0.150 0.000 0.815 38 A HN 0.282 nan 8.150 nan 0.000 0.443 39 L N -0.737 120.413 121.223 -0.122 0.000 2.017 39 L HA -0.271 4.070 4.340 0.002 0.000 0.208 39 L C 2.768 179.629 176.870 -0.014 0.000 1.073 39 L CA 1.480 56.284 54.840 -0.060 0.000 0.745 39 L CB -0.822 41.201 42.059 -0.059 0.000 0.894 39 L HN 0.481 nan 8.230 nan 0.000 0.432 40 C N -0.999 118.297 119.300 -0.006 0.000 2.413 40 C HA -0.143 4.318 4.460 0.002 0.000 0.277 40 C C 2.835 177.859 174.990 0.057 0.000 1.228 40 C CA 0.516 59.580 59.018 0.076 0.000 1.731 40 C CB -0.626 27.211 27.740 0.162 0.000 2.042 40 C HN 0.351 nan 8.230 nan 0.000 0.468 41 V N 1.240 121.159 119.914 0.008 0.000 2.282 41 V HA -0.299 3.822 4.120 0.002 0.000 0.249 41 V C 2.553 178.658 176.094 0.019 0.000 1.057 41 V CA 2.325 64.631 62.300 0.010 0.000 1.032 41 V CB -0.721 31.085 31.823 -0.028 0.000 0.645 41 V HN 0.585 nan 8.190 nan 0.000 0.447 42 K N -0.058 120.345 120.400 0.005 0.000 2.009 42 K HA -0.213 4.108 4.320 0.002 0.000 0.210 42 K C 2.227 178.848 176.600 0.036 0.000 1.049 42 K CA 1.746 58.039 56.287 0.009 0.000 0.929 42 K CB -0.367 32.131 32.500 -0.005 0.000 0.714 42 K HN 0.433 nan 8.250 nan 0.000 0.440 43 A N 0.961 123.819 122.820 0.064 0.000 1.877 43 A HA -0.098 4.223 4.320 0.002 0.000 0.216 43 A C 2.329 180.021 177.584 0.181 0.000 1.186 43 A CA 1.931 54.040 52.037 0.120 0.000 0.620 43 A CB -0.847 18.236 19.000 0.137 0.000 0.822 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 A N -0.093 122.813 122.820 0.144 0.000 1.902 44 A HA 0.136 4.457 4.320 0.002 0.000 0.217 44 A C 2.508 180.166 177.584 0.122 0.000 1.181 44 A CA 2.172 54.300 52.037 0.151 0.000 0.623 44 A CB -1.075 17.988 19.000 0.105 0.000 0.818 44 A HN 1.126 nan 8.150 nan 0.000 0.443 45 A N -0.145 122.716 122.820 0.068 0.000 1.978 45 A HA 0.117 4.438 4.320 0.002 0.000 0.220 45 A C 2.446 180.038 177.584 0.013 0.000 1.170 45 A CA 2.072 54.130 52.037 0.036 0.000 0.636 45 A CB -0.939 18.070 19.000 0.014 0.000 0.810 45 A HN 1.125 nan 8.150 nan 0.000 0.448 46 A N -1.517 121.295 122.820 -0.014 0.000 2.019 46 A HA -0.164 4.157 4.320 0.002 0.000 0.219 46 A C 1.751 179.202 177.584 -0.222 0.000 1.164 46 A CA 1.383 53.345 52.037 -0.125 0.000 0.644 46 A CB -0.687 18.207 19.000 -0.176 0.000 0.805 46 A HN 0.674 nan 8.150 nan 0.000 0.449 47 H N -1.300 117.785 119.070 0.024 0.000 2.519 47 H HA 0.274 4.831 4.556 0.002 0.000 0.289 47 H C 1.471 176.810 175.328 0.019 0.000 1.040 47 H CA 0.403 56.465 56.048 0.023 0.000 1.165 47 H CB -0.097 29.683 29.762 0.030 0.000 1.462 47 H HN 0.602 nan 8.280 nan 0.000 0.555 48 G N 1.076 109.924 108.800 0.080 0.000 2.198 48 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 48 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 48 G C 0.661 175.597 174.900 0.060 0.000 1.025 48 G CA 0.393 45.526 45.100 0.055 0.000 0.769 48 G HN 0.703 nan 8.290 nan 0.000 0.507 49 G N -1.560 107.288 108.800 0.080 0.000 2.887 49 G HA2 1.004 4.965 3.960 0.002 0.000 0.277 49 G HA3 1.004 4.965 3.960 0.002 0.000 0.277 49 G C -0.039 174.892 174.900 0.051 0.000 1.346 49 G CA 0.589 45.727 45.100 0.064 0.000 1.058 49 G HN 1.437 nan 8.290 nan 0.000 0.535 50 T N -3.385 111.196 114.554 0.045 0.000 2.841 50 T HA 0.717 5.068 4.350 0.002 0.000 0.296 50 T C -0.628 174.108 174.700 0.060 0.000 1.166 50 T CA -0.246 61.878 62.100 0.041 0.000 1.007 50 T CB 1.307 70.186 68.868 0.019 0.000 1.253 50 T HN 1.616 nan 8.240 nan 0.000 0.511 51 V N -1.664 118.293 119.914 0.071 0.000 3.040 51 V HA 0.862 4.983 4.120 0.002 0.000 0.312 51 V C -1.688 174.469 176.094 0.105 0.000 1.115 51 V CA -0.861 61.503 62.300 0.107 0.000 0.998 51 V CB 2.035 33.947 31.823 0.148 0.000 1.042 51 V HN 1.068 nan 8.190 nan 0.000 0.433 52 D N 1.969 122.442 120.400 0.122 0.000 2.462 52 D HA 0.391 5.032 4.640 0.002 0.000 0.245 52 D C -1.634 174.691 176.300 0.043 0.000 1.122 52 D CA -0.262 53.789 54.000 0.086 0.000 0.864 52 D CB 1.405 42.301 40.800 0.160 0.000 1.098 52 D HN 0.563 nan 8.370 nan 0.000 0.541 53 F N 4.385 124.287 119.950 -0.079 0.000 2.388 53 F HA 0.507 5.035 4.527 0.002 0.000 0.358 53 F C -0.220 175.505 175.800 -0.125 0.000 1.122 53 F CA -0.394 57.559 58.000 -0.077 0.000 1.056 53 F CB 0.603 39.568 39.000 -0.059 0.000 1.155 53 F HN 0.202 nan 8.300 nan 0.000 0.461 54 R N 4.091 124.360 120.500 -0.385 0.000 2.740 54 R HA 0.445 4.786 4.340 0.002 0.000 0.273 54 R C -1.552 174.707 176.300 -0.068 0.000 0.998 54 R CA -1.182 54.756 56.100 -0.269 0.000 0.900 54 R CB 2.452 32.303 30.300 -0.748 0.000 1.223 54 R HN 0.500 nan 8.270 nan 0.000 0.466 55 Q N 1.588 121.500 119.800 0.186 0.000 2.359 55 Q HA 0.520 4.861 4.340 0.002 0.000 0.274 55 Q C -1.748 174.480 176.000 0.380 0.000 1.074 55 Q CA -0.280 55.670 55.803 0.246 0.000 0.810 55 Q CB 2.674 31.511 28.738 0.165 0.000 1.342 55 Q HN 0.674 nan 8.270 nan 0.000 0.427 56 S N 2.701 118.552 115.700 0.251 0.000 2.547 56 S HA 0.472 4.943 4.470 0.002 0.000 0.270 56 S C -0.704 173.932 174.600 0.059 0.000 1.150 56 S CA -0.494 57.791 58.200 0.141 0.000 0.850 56 S CB 1.079 64.229 63.200 -0.084 0.000 1.118 56 S HN 0.674 nan 8.310 nan 0.000 0.461 57 N N 1.278 119.962 118.700 -0.026 0.000 2.280 57 N HA 0.151 4.892 4.740 0.002 0.000 0.192 57 N C -0.615 174.757 175.510 -0.229 0.000 1.109 57 N CA 0.257 53.214 53.050 -0.156 0.000 0.855 57 N CB -0.015 38.294 38.487 -0.297 0.000 0.974 57 N HN 0.600 nan 8.380 nan 0.000 0.482 58 H N 0.388 119.477 119.070 0.032 0.000 2.488 58 H HA 0.105 4.663 4.556 0.004 0.000 0.322 58 H C 0.900 176.114 175.328 -0.189 0.000 1.078 58 H CA -0.210 55.808 56.048 -0.049 0.000 1.260 58 H CB 2.272 31.949 29.762 -0.143 0.000 1.425 58 H HN 0.190 nan 8.280 nan 0.000 0.471 59 E N 3.181 123.217 120.200 -0.273 0.000 2.051 59 E HA -0.138 4.213 4.350 0.002 0.000 0.192 59 E C 2.011 178.399 176.600 -0.353 0.000 0.991 59 E CA 1.241 57.282 56.400 -0.598 0.000 0.799 59 E CB -0.172 29.053 29.700 -0.791 0.000 0.748 59 E HN 0.898 nan 8.360 nan 0.000 0.449 60 G N 0.681 109.330 108.800 -0.253 0.000 2.422 60 G HA2 -0.323 3.638 3.960 0.002 0.000 0.218 60 G HA3 -0.323 3.638 3.960 0.002 0.000 0.218 60 G C 1.446 176.156 174.900 -0.317 0.000 1.146 60 G CA 0.897 45.853 45.100 -0.240 0.000 0.769 60 G HN 0.412 nan 8.290 nan 0.000 0.547 61 E N -0.052 119.921 120.200 -0.379 0.000 2.107 61 E HA -0.012 4.339 4.350 0.002 0.000 0.191 61 E C 2.481 178.557 176.600 -0.873 0.000 0.982 61 E CA 0.288 56.289 56.400 -0.665 0.000 0.809 61 E CB -0.166 29.095 29.700 -0.733 0.000 0.756 61 E HN 0.458 nan 8.360 nan 0.000 0.459 62 L N 0.167 121.050 121.223 -0.566 0.000 2.083 62 L HA -0.175 4.166 4.340 0.002 0.000 0.209 62 L C 2.471 179.188 176.870 -0.255 0.000 1.083 62 L CA 0.667 55.313 54.840 -0.323 0.000 0.752 62 L CB -0.398 41.578 42.059 -0.139 0.000 0.899 62 L HN 0.081 nan 8.230 nan 0.000 0.433 63 V N -0.229 119.491 119.914 -0.324 0.000 2.358 63 V HA -0.265 3.856 4.120 0.002 0.000 0.246 63 V C 2.159 177.899 176.094 -0.590 0.000 1.047 63 V CA 1.833 63.894 62.300 -0.399 0.000 1.035 63 V CB -0.490 31.113 31.823 -0.368 0.000 0.658 63 V HN 0.433 nan 8.190 nan 0.000 0.452 64 D N -0.833 119.306 120.400 -0.435 0.000 2.104 64 D HA -0.198 4.443 4.640 0.002 0.000 0.194 64 D C 1.941 178.213 176.300 -0.047 0.000 0.994 64 D CA 1.312 55.152 54.000 -0.266 0.000 0.830 64 D CB -0.266 40.427 40.800 -0.178 0.000 0.959 64 D HN 0.522 nan 8.370 nan 0.000 0.452 65 W N 0.990 122.199 121.300 -0.152 0.000 2.425 65 W HA 0.101 4.760 4.660 -0.001 0.000 0.277 65 W C 2.310 178.752 176.519 -0.128 0.000 1.231 65 W CA -0.191 57.084 57.345 -0.116 0.000 1.248 65 W CB -0.976 28.419 29.460 -0.109 0.000 1.117 65 W HN 0.028 nan 8.180 nan 0.000 0.568 66 I N -0.862 119.745 120.570 0.062 0.000 2.315 66 I HA -0.299 3.872 4.170 0.002 0.000 0.248 66 I C 2.236 178.424 176.117 0.117 0.000 1.117 66 I CA 1.401 62.721 61.300 0.035 0.000 1.404 66 I CB -0.646 37.349 38.000 -0.009 0.000 1.071 66 I HN 0.030 nan 8.210 nan 0.000 0.419 67 H N -0.131 118.965 119.070 0.044 0.000 2.387 67 H HA -0.217 4.339 4.556 0.000 0.000 0.299 67 H C 2.196 177.556 175.328 0.054 0.000 1.099 67 H CA 1.325 57.397 56.048 0.038 0.000 1.315 67 H CB 0.098 29.879 29.762 0.031 0.000 1.380 67 H HN 0.405 nan 8.280 nan 0.000 0.513 68 E N 0.991 121.307 120.200 0.194 0.000 2.072 68 E HA -0.139 4.212 4.350 0.002 0.000 0.190 68 E C 2.435 179.110 176.600 0.125 0.000 0.982 68 E CA 0.706 57.196 56.400 0.150 0.000 0.803 68 E CB -0.016 29.772 29.700 0.147 0.000 0.755 68 E HN 0.437 nan 8.360 nan 0.000 0.453 69 A N 1.805 124.630 122.820 0.009 0.000 1.902 69 A HA -0.215 4.105 4.320 0.002 0.000 0.217 69 A C 2.213 179.860 177.584 0.105 0.000 1.181 69 A CA 1.590 53.596 52.037 -0.052 0.000 0.623 69 A CB -0.686 18.209 19.000 -0.175 0.000 0.818 69 A HN 0.277 nan 8.150 nan 0.000 0.443 70 R N -0.586 119.968 120.500 0.089 0.000 2.153 70 R HA -0.182 4.159 4.340 0.002 0.000 0.252 70 R C 1.471 177.821 176.300 0.082 0.000 1.158 70 R CA 2.063 58.214 56.100 0.084 0.000 0.975 70 R CB -0.303 30.049 30.300 0.087 0.000 0.871 70 R HN 0.567 nan 8.270 nan 0.000 0.450 71 L N -1.140 120.143 121.223 0.100 0.000 2.609 71 L HA 0.139 4.480 4.340 0.002 0.000 0.230 71 L C 1.082 178.007 176.870 0.090 0.000 1.087 71 L CA 0.148 55.037 54.840 0.081 0.000 0.874 71 L CB 0.206 42.306 42.059 0.069 0.000 1.114 71 L HN 0.143 nan 8.230 nan 0.000 0.488 72 N N -1.763 117.034 118.700 0.162 0.000 2.159 72 N HA 0.134 4.875 4.740 0.002 0.000 0.217 72 N C -0.380 175.118 175.510 -0.019 0.000 1.223 72 N CA 0.067 53.175 53.050 0.097 0.000 0.896 72 N CB 1.083 39.641 38.487 0.118 0.000 1.064 72 N HN 0.269 nan 8.380 nan 0.000 0.518 73 H N -0.946 118.131 119.070 0.012 0.000 2.834 73 H HA 0.225 4.781 4.556 0.001 0.000 0.369 73 H C 1.017 176.351 175.328 0.010 0.000 1.174 73 H CA -0.910 55.142 56.048 0.008 0.000 1.165 73 H CB 1.500 31.265 29.762 0.005 0.000 1.820 73 H HN 0.052 nan 8.280 nan 0.000 0.558 74 C N -0.397 118.973 119.300 0.117 0.000 2.594 74 C HA 0.693 5.154 4.460 0.002 0.000 0.265 74 C C 0.987 176.016 174.990 0.065 0.000 1.351 74 C CA 0.561 59.620 59.018 0.069 0.000 1.744 74 C CB -1.105 26.659 27.740 0.040 0.000 1.890 74 C HN 0.883 nan 8.230 nan 0.000 0.551 75 G N -0.218 108.632 108.800 0.082 0.000 2.441 75 G HA2 0.552 4.512 3.960 0.002 0.000 0.294 75 G HA3 0.552 4.512 3.960 0.002 0.000 0.294 75 G C -1.945 172.978 174.900 0.039 0.000 1.393 75 G CA -0.705 44.425 45.100 0.050 0.000 0.796 75 G HN 0.277 nan 8.290 nan 0.000 0.494 76 I N 0.196 120.775 120.570 0.015 0.000 2.466 76 I HA 0.478 4.649 4.170 0.002 0.000 0.289 76 I C -0.499 175.612 176.117 -0.009 0.000 1.026 76 I CA -1.116 60.180 61.300 -0.007 0.000 1.078 76 I CB 2.319 40.308 38.000 -0.018 0.000 1.249 76 I HN 0.212 nan 8.210 nan 0.000 0.429 77 V N 7.157 127.063 119.914 -0.012 0.000 2.370 77 V HA 0.482 4.603 4.120 0.002 0.000 0.283 77 V C -0.311 175.750 176.094 -0.055 0.000 1.023 77 V CA -0.497 61.789 62.300 -0.024 0.000 0.857 77 V CB 1.911 33.747 31.823 0.021 0.000 0.985 77 V HN 0.528 nan 8.190 nan 0.000 0.443 78 I N 4.861 125.377 120.570 -0.091 0.000 2.533 78 I HA 0.540 4.711 4.170 0.002 0.000 0.290 78 I C -0.860 175.145 176.117 -0.187 0.000 1.056 78 I CA -0.465 60.774 61.300 -0.102 0.000 1.057 78 I CB 1.920 39.882 38.000 -0.063 0.000 1.240 78 I HN 0.588 nan 8.210 nan 0.000 0.423 79 N N 8.982 127.580 118.700 -0.170 0.000 2.626 79 N HA 0.460 5.201 4.740 0.002 0.000 0.242 79 N C -2.359 173.075 175.510 -0.126 0.000 1.005 79 N CA -2.411 50.496 53.050 -0.237 0.000 0.905 79 N CB 1.604 40.008 38.487 -0.138 0.000 1.128 79 N HN 0.305 nan 8.380 nan 0.000 0.512 80 P HA 0.157 nan 4.420 nan 0.000 0.249 80 P C 0.565 177.852 177.300 -0.023 0.000 1.229 80 P CA 0.381 63.467 63.100 -0.024 0.000 0.788 80 P CB 0.211 31.910 31.700 -0.001 0.000 1.072 81 A N 1.099 123.891 122.820 -0.047 0.000 5.481 81 A HA -0.325 3.996 4.320 0.002 0.000 0.318 81 A C 2.067 179.602 177.584 -0.081 0.000 1.837 81 A CA 2.077 54.099 52.037 -0.025 0.000 0.717 81 A CB -2.164 16.796 19.000 -0.067 0.000 1.349 81 A HN 0.293 nan 8.150 nan 0.000 0.388 82 A N -3.034 119.702 122.820 -0.141 0.000 1.978 82 A HA 0.064 4.385 4.320 0.002 0.000 0.220 82 A C 1.791 179.325 177.584 -0.083 0.000 1.170 82 A CA 2.531 54.509 52.037 -0.098 0.000 0.636 82 A CB -0.740 18.155 19.000 -0.174 0.000 0.810 82 A HN 1.152 nan 8.150 nan 0.000 0.448 83 Y N 0.853 121.132 120.300 -0.034 0.000 2.497 83 Y HA -0.091 4.460 4.550 0.002 0.000 0.292 83 Y C 2.758 178.640 175.900 -0.030 0.000 1.137 83 Y CA 0.394 58.483 58.100 -0.019 0.000 1.285 83 Y CB -0.927 37.516 38.460 -0.029 0.000 0.991 83 Y HN 0.281 nan 8.280 nan 0.000 0.556 84 S N -0.686 114.993 115.700 -0.035 0.000 2.374 84 S HA -0.221 4.250 4.470 0.002 0.000 0.227 84 S C 1.448 175.996 174.600 -0.087 0.000 1.037 84 S CA 1.789 59.908 58.200 -0.135 0.000 1.024 84 S CB -0.356 62.655 63.200 -0.315 0.000 0.861 84 S HN 0.616 nan 8.310 nan 0.000 0.456 85 H N 0.024 119.228 119.070 0.223 0.000 2.563 85 H HA 0.194 4.751 4.556 0.002 0.000 0.264 85 H C 2.111 177.662 175.328 0.372 0.000 0.957 85 H CA 1.500 57.685 56.048 0.229 0.000 1.173 85 H CB -0.205 29.692 29.762 0.226 0.000 1.420 85 H HN 0.627 nan 8.280 nan 0.000 0.551 86 T N -3.567 111.259 114.554 0.453 0.000 2.954 86 T HA 0.117 4.468 4.350 0.002 0.000 0.252 86 T C 1.018 175.862 174.700 0.239 0.000 0.983 86 T CA -0.196 62.138 62.100 0.391 0.000 0.941 86 T CB -0.018 69.011 68.868 0.268 0.000 1.141 86 T HN 0.011 nan 8.240 nan 0.000 0.500 87 S N 1.876 117.700 115.700 0.207 0.000 2.642 87 S HA 0.400 4.871 4.470 0.002 0.000 0.309 87 S C 1.302 175.780 174.600 -0.204 0.000 1.125 87 S CA -0.541 57.640 58.200 -0.031 0.000 1.055 87 S CB -0.050 63.122 63.200 -0.047 0.000 1.157 87 S HN 0.291 nan 8.310 nan 0.000 0.513 88 V N 4.925 124.562 119.914 -0.461 0.000 2.469 88 V HA -0.211 3.910 4.120 0.002 0.000 0.251 88 V C 2.653 178.630 176.094 -0.196 0.000 1.064 88 V CA 2.209 64.255 62.300 -0.423 0.000 1.066 88 V CB -1.173 30.384 31.823 -0.443 0.000 0.667 88 V HN 0.870 nan 8.190 nan 0.000 0.461 89 A N -0.159 122.559 122.820 -0.170 0.000 1.898 89 A HA -0.133 4.188 4.320 0.002 0.000 0.216 89 A C 2.187 179.710 177.584 -0.103 0.000 1.181 89 A CA 1.788 53.749 52.037 -0.127 0.000 0.620 89 A CB -0.439 18.471 19.000 -0.150 0.000 0.819 89 A HN 0.508 nan 8.150 nan 0.000 0.442 90 I N -0.736 119.769 120.570 -0.109 0.000 2.500 90 I HA -0.149 4.022 4.170 0.002 0.000 0.252 90 I C 2.361 178.464 176.117 -0.023 0.000 1.142 90 I CA 0.774 62.030 61.300 -0.074 0.000 1.451 90 I CB -0.136 37.823 38.000 -0.068 0.000 1.093 90 I HN 0.435 nan 8.210 nan 0.000 0.430 91 L N 0.886 122.103 121.223 -0.011 0.000 2.012 91 L HA -0.253 4.088 4.340 0.002 0.000 0.210 91 L C 1.866 178.748 176.870 0.019 0.000 1.073 91 L CA 2.108 56.964 54.840 0.027 0.000 0.748 91 L CB -0.768 41.331 42.059 0.066 0.000 0.891 91 L HN 0.144 nan 8.230 nan 0.000 0.431 92 D N 0.021 120.418 120.400 -0.004 0.000 2.144 92 D HA -0.118 4.523 4.640 0.002 0.000 0.200 92 D C 2.240 178.566 176.300 0.043 0.000 0.978 92 D CA 1.504 55.510 54.000 0.011 0.000 0.833 92 D CB -0.259 40.537 40.800 -0.007 0.000 0.961 92 D HN 0.538 nan 8.370 nan 0.000 0.470 93 A N 0.697 123.547 122.820 0.051 0.000 1.883 93 A HA -0.154 4.167 4.320 0.002 0.000 0.217 93 A C 2.374 180.014 177.584 0.094 0.000 1.186 93 A CA 1.058 53.166 52.037 0.119 0.000 0.624 93 A CB -0.879 18.140 19.000 0.031 0.000 0.822 93 A HN 0.229 nan 8.150 nan 0.000 0.444 94 L N -0.505 120.748 121.223 0.050 0.000 2.083 94 L HA -0.228 4.113 4.340 0.002 0.000 0.209 94 L C 2.196 179.093 176.870 0.044 0.000 1.083 94 L CA 1.635 56.501 54.840 0.044 0.000 0.752 94 L CB -0.671 41.407 42.059 0.031 0.000 0.899 94 L HN 0.498 nan 8.230 nan 0.000 0.433 95 N N -0.936 117.788 118.700 0.041 0.000 2.364 95 N HA -0.173 4.568 4.740 0.002 0.000 0.183 95 N C 1.650 177.177 175.510 0.029 0.000 1.022 95 N CA 1.481 54.552 53.050 0.034 0.000 0.883 95 N CB -0.021 38.485 38.487 0.031 0.000 0.965 95 N HN 0.462 nan 8.380 nan 0.000 0.438 96 T N -2.609 111.966 114.554 0.034 0.000 3.088 96 T HA 0.032 4.383 4.350 0.002 0.000 0.259 96 T C 1.008 175.721 174.700 0.021 0.000 1.122 96 T CA 0.216 62.326 62.100 0.016 0.000 1.095 96 T CB -0.420 68.444 68.868 -0.007 0.000 0.930 96 T HN 0.112 nan 8.240 nan 0.000 0.508 97 C N 3.750 123.072 119.300 0.037 0.000 3.057 97 C HA 0.285 4.745 4.460 0.002 0.000 0.563 97 C C 0.338 175.345 174.990 0.028 0.000 1.129 97 C CA -1.693 57.347 59.018 0.037 0.000 1.284 97 C CB -2.170 25.597 27.740 0.045 0.000 1.532 97 C HN 0.490 nan 8.230 nan 0.000 0.631 98 D N 1.429 121.841 120.400 0.021 0.000 2.581 98 D HA 0.165 4.806 4.640 0.002 0.000 0.238 98 D C 1.323 177.634 176.300 0.018 0.000 1.145 98 D CA 1.757 55.767 54.000 0.017 0.000 0.866 98 D CB 0.579 41.386 40.800 0.012 0.000 1.151 98 D HN 0.816 nan 8.370 nan 0.000 0.500 99 G N 2.127 110.937 108.800 0.017 0.000 2.155 99 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 99 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 99 G C 0.146 175.057 174.900 0.019 0.000 0.983 99 G CA 0.056 45.166 45.100 0.017 0.000 0.676 99 G HN 0.472 nan 8.290 nan 0.000 0.528 100 L N 2.028 123.265 121.223 0.023 0.000 2.289 100 L HA 0.681 5.022 4.340 0.002 0.000 0.285 100 L C -1.818 175.065 176.870 0.022 0.000 1.049 100 L CA -2.318 52.538 54.840 0.026 0.000 0.804 100 L CB 1.001 43.080 42.059 0.033 0.000 1.195 100 L HN -0.070 nan 8.230 nan 0.000 0.428 101 P HA 0.215 nan 4.420 nan 0.000 0.276 101 P C -1.320 175.988 177.300 0.014 0.000 1.230 101 P CA -0.118 62.991 63.100 0.015 0.000 0.776 101 P CB 1.209 32.915 31.700 0.011 0.000 0.888 102 V N 4.006 123.926 119.914 0.010 0.000 2.686 102 V HA 0.345 4.466 4.120 0.002 0.000 0.306 102 V C -0.252 175.841 176.094 -0.001 0.000 1.065 102 V CA -0.660 61.643 62.300 0.005 0.000 0.894 102 V CB 2.604 34.432 31.823 0.007 0.000 1.004 102 V HN 0.238 nan 8.190 nan 0.000 0.424 103 V N 3.627 123.535 119.914 -0.011 0.000 2.588 103 V HA 0.461 4.582 4.120 0.002 0.000 0.304 103 V C -0.168 175.895 176.094 -0.053 0.000 1.042 103 V CA -0.667 61.622 62.300 -0.019 0.000 0.877 103 V CB 1.933 33.751 31.823 -0.009 0.000 0.996 103 V HN 0.956 nan 8.190 nan 0.000 0.425 104 E N 3.608 123.776 120.200 -0.053 0.000 2.227 104 E HA 0.593 4.943 4.350 0.002 0.000 0.282 104 E C -1.555 174.947 176.600 -0.164 0.000 1.015 104 E CA -0.360 55.975 56.400 -0.108 0.000 0.823 104 E CB 1.705 31.377 29.700 -0.046 0.000 1.081 104 E HN 0.480 nan 8.360 nan 0.000 0.396 105 V N 5.587 125.304 119.914 -0.328 0.000 2.531 105 V HA 0.288 4.409 4.120 0.002 0.000 0.301 105 V C -0.694 175.090 176.094 -0.518 0.000 1.034 105 V CA -0.808 61.266 62.300 -0.376 0.000 0.865 105 V CB 1.658 33.144 31.823 -0.562 0.000 0.995 105 V HN 0.709 nan 8.190 nan 0.000 0.424 106 H N 4.606 123.608 119.070 -0.112 0.000 2.489 106 H HA 0.484 5.041 4.556 0.002 0.000 0.343 106 H C 0.784 176.094 175.328 -0.031 0.000 1.086 106 H CA -0.499 55.512 56.048 -0.062 0.000 1.198 106 H CB 2.691 32.429 29.762 -0.040 0.000 1.490 106 H HN 0.505 nan 8.280 nan 0.000 0.504 107 I N 1.375 122.009 120.570 0.107 0.000 2.142 107 I HA -0.205 3.965 4.170 0.002 0.000 0.240 107 I C 1.380 177.563 176.117 0.109 0.000 1.078 107 I CA 1.111 62.480 61.300 0.115 0.000 1.343 107 I CB 0.074 38.163 38.000 0.149 0.000 1.046 107 I HN 0.426 nan 8.210 nan 0.000 0.405 108 S N 0.815 116.582 115.700 0.113 0.000 2.646 108 S HA 0.152 4.623 4.470 0.002 0.000 0.276 108 S C 0.108 174.739 174.600 0.052 0.000 1.222 108 S CA -0.748 57.503 58.200 0.084 0.000 1.014 108 S CB 1.250 64.502 63.200 0.087 0.000 0.991 108 S HN 0.214 nan 8.310 nan 0.000 0.533 109 N N 1.657 120.375 118.700 0.029 0.000 2.508 109 N HA 0.093 4.833 4.740 0.002 0.000 0.253 109 N C 1.162 176.617 175.510 -0.092 0.000 1.145 109 N CA -0.710 52.340 53.050 -0.001 0.000 0.973 109 N CB -0.500 38.011 38.487 0.039 0.000 1.305 109 N HN 0.761 nan 8.380 nan 0.000 0.506 110 I N 0.106 120.534 120.570 -0.237 0.000 2.800 110 I HA -0.177 3.994 4.170 0.002 0.000 0.266 110 I C 0.721 176.643 176.117 -0.325 0.000 1.249 110 I CA 1.102 62.213 61.300 -0.315 0.000 1.458 110 I CB -0.318 37.403 38.000 -0.467 0.000 1.093 110 I HN 0.357 nan 8.210 nan 0.000 0.466 111 H N 1.445 120.445 119.070 -0.117 0.000 2.547 111 H HA 0.128 4.684 4.556 0.002 0.000 0.266 111 H C 1.100 176.289 175.328 -0.232 0.000 0.988 111 H CA 0.564 56.435 56.048 -0.296 0.000 1.147 111 H CB 0.059 29.652 29.762 -0.281 0.000 1.365 111 H HN 0.670 nan 8.280 nan 0.000 0.589 112 Q N 0.311 120.099 119.800 -0.019 0.000 2.247 112 Q HA 0.173 4.514 4.340 0.002 0.000 0.211 112 Q C 0.655 176.671 176.000 0.027 0.000 0.861 112 Q CA -0.098 55.711 55.803 0.010 0.000 0.949 112 Q CB 1.229 29.969 28.738 0.004 0.000 1.115 112 Q HN 0.328 nan 8.270 nan 0.000 0.507 113 R N 0.733 121.251 120.500 0.031 0.000 2.748 113 R HA 0.291 4.632 4.340 0.002 0.000 0.220 113 R C -0.267 175.967 176.300 -0.111 0.000 1.404 113 R CA -0.845 55.221 56.100 -0.057 0.000 1.039 113 R CB 0.359 30.581 30.300 -0.130 0.000 1.904 113 R HN -0.010 nan 8.270 nan 0.000 0.529 114 E N 1.624 121.611 120.200 -0.354 0.000 2.481 114 E HA -0.053 4.298 4.350 0.002 0.000 0.263 114 E C -1.857 174.234 176.600 -0.850 0.000 0.992 114 E CA -0.670 55.407 56.400 -0.538 0.000 0.938 114 E CB 0.068 29.285 29.700 -0.805 0.000 0.933 114 E HN 0.262 nan 8.360 nan 0.000 0.453 115 P HA -0.223 nan 4.420 nan 0.000 0.216 115 P C 0.931 177.771 177.300 -0.765 0.000 1.154 115 P CA 1.199 63.683 63.100 -1.028 0.000 0.865 115 P CB -0.071 31.407 31.700 -0.369 0.000 0.789 116 F N -0.218 119.502 119.950 -0.384 0.000 2.408 116 F HA -0.054 4.474 4.527 0.002 0.000 0.300 116 F C 1.580 177.120 175.800 -0.434 0.000 1.090 116 F CA 0.832 58.661 58.000 -0.285 0.000 1.427 116 F CB -1.375 37.520 39.000 -0.175 0.000 1.070 116 F HN -0.206 nan 8.300 nan 0.000 0.549 117 R N -0.347 119.596 120.500 -0.929 0.000 2.313 117 R HA 0.057 4.398 4.340 0.002 0.000 0.199 117 R C 1.512 177.563 176.300 -0.415 0.000 0.958 117 R CA 0.620 56.108 56.100 -1.020 0.000 1.047 117 R CB -0.664 29.177 30.300 -0.766 0.000 0.955 117 R HN 0.563 nan 8.270 nan 0.000 0.481 118 H N -1.127 117.773 119.070 -0.284 0.000 2.428 118 H HA -0.029 4.528 4.556 0.001 0.000 0.296 118 H C 0.722 176.059 175.328 0.016 0.000 1.062 118 H CA 0.298 56.289 56.048 -0.096 0.000 1.350 118 H CB 0.214 29.975 29.762 -0.002 0.000 1.403 118 H HN 0.127 nan 8.280 nan 0.000 0.533 119 H N 0.875 119.986 119.070 0.069 0.000 2.489 119 H HA 0.247 4.803 4.556 0.001 0.000 0.322 119 H C -0.880 174.510 175.328 0.104 0.000 1.091 119 H CA -0.185 55.886 56.048 0.039 0.000 1.291 119 H CB 1.560 31.289 29.762 -0.055 0.000 1.436 119 H HN 0.059 nan 8.280 nan 0.000 0.480 120 S N 4.695 119.997 115.700 -0.663 0.000 2.552 120 S HA 0.169 4.640 4.470 0.002 0.000 0.314 120 S C 0.222 174.456 174.600 -0.610 0.000 1.099 120 S CA -0.675 57.277 58.200 -0.413 0.000 1.070 120 S CB 0.360 63.505 63.200 -0.092 0.000 0.998 120 S HN 0.583 nan 8.310 nan 0.000 0.474 121 Y N 3.390 123.541 120.300 -0.248 0.000 2.256 121 Y HA -0.133 4.418 4.550 0.003 0.000 0.288 121 Y C 2.366 178.257 175.900 -0.015 0.000 1.155 121 Y CA 1.366 59.455 58.100 -0.019 0.000 1.203 121 Y CB -0.526 37.990 38.460 0.095 0.000 0.980 121 Y HN 0.586 nan 8.280 nan 0.000 0.530 122 V N -1.311 118.671 119.914 0.113 0.000 2.515 122 V HA -0.252 3.869 4.120 0.002 0.000 0.250 122 V C 2.125 178.249 176.094 0.051 0.000 1.058 122 V CA 1.969 64.314 62.300 0.074 0.000 1.064 122 V CB -0.748 31.103 31.823 0.047 0.000 0.675 122 V HN 0.339 nan 8.190 nan 0.000 0.461 123 S N 0.540 116.255 115.700 0.024 0.000 2.465 123 S HA -0.246 4.225 4.470 0.002 0.000 0.241 123 S C 1.880 176.502 174.600 0.037 0.000 1.000 123 S CA 1.536 59.752 58.200 0.026 0.000 0.964 123 S CB -0.333 62.873 63.200 0.010 0.000 0.763 123 S HN 0.887 nan 8.310 nan 0.000 0.512 124 Q N 0.522 120.356 119.800 0.056 0.000 2.432 124 Q HA 0.110 4.451 4.340 0.002 0.000 0.205 124 Q C 1.877 177.914 176.000 0.062 0.000 0.945 124 Q CA 0.740 56.585 55.803 0.071 0.000 0.924 124 Q CB -0.097 28.706 28.738 0.107 0.000 1.016 124 Q HN 0.284 nan 8.270 nan 0.000 0.503 125 R N 1.316 121.850 120.500 0.057 0.000 2.221 125 R HA 0.297 4.638 4.340 0.002 0.000 0.195 125 R C 0.158 176.478 176.300 0.034 0.000 0.956 125 R CA 0.770 56.897 56.100 0.045 0.000 1.064 125 R CB -0.126 30.201 30.300 0.046 0.000 1.049 125 R HN 0.191 nan 8.270 nan 0.000 0.534 126 A N 1.542 124.381 122.820 0.031 0.000 2.520 126 A HA 0.062 4.382 4.320 0.002 0.000 0.245 126 A C 0.240 177.836 177.584 0.020 0.000 1.072 126 A CA 0.186 52.236 52.037 0.021 0.000 0.761 126 A CB 0.097 19.108 19.000 0.018 0.000 1.004 126 A HN 0.486 nan 8.150 nan 0.000 0.499 127 D N 2.149 122.558 120.400 0.015 0.000 2.104 127 D HA -0.063 4.578 4.640 0.002 0.000 0.194 127 D C 1.024 177.331 176.300 0.012 0.000 0.994 127 D CA 2.088 56.096 54.000 0.013 0.000 0.830 127 D CB 0.084 40.890 40.800 0.010 0.000 0.959 127 D HN 0.678 nan 8.370 nan 0.000 0.452 128 G N -0.368 108.440 108.800 0.012 0.000 2.563 128 G HA2 0.498 4.459 3.960 0.002 0.000 0.302 128 G HA3 0.498 4.459 3.960 0.002 0.000 0.302 128 G C -1.195 173.719 174.900 0.022 0.000 1.301 128 G CA -0.407 44.702 45.100 0.015 0.000 0.965 128 G HN -0.035 nan 8.290 nan 0.000 0.480 129 V N 1.159 121.096 119.914 0.037 0.000 2.444 129 V HA 0.524 4.645 4.120 0.002 0.000 0.294 129 V C -0.338 175.803 176.094 0.078 0.000 1.022 129 V CA -0.730 61.608 62.300 0.062 0.000 0.850 129 V CB 1.456 33.335 31.823 0.093 0.000 0.992 129 V HN 0.554 nan 8.190 nan 0.000 0.426 130 V N 3.774 123.734 119.914 0.076 0.000 2.495 130 V HA 0.922 5.043 4.120 0.002 0.000 0.298 130 V C 0.177 176.343 176.094 0.119 0.000 1.031 130 V CA -0.296 62.065 62.300 0.102 0.000 0.871 130 V CB 1.666 33.556 31.823 0.112 0.000 0.988 130 V HN 1.056 nan 8.190 nan 0.000 0.432 131 A N 3.015 125.919 122.820 0.140 0.000 2.488 131 A HA 0.751 5.072 4.320 0.002 0.000 0.298 131 A C 0.631 178.287 177.584 0.119 0.000 1.044 131 A CA -0.027 52.096 52.037 0.144 0.000 0.693 131 A CB 1.558 20.642 19.000 0.141 0.000 1.272 131 A HN 2.050 nan 8.150 nan 0.000 0.402 132 G N 0.033 108.894 108.800 0.101 0.000 2.225 132 G HA2 -0.256 3.705 3.960 0.002 0.000 0.267 132 G HA3 -0.256 3.705 3.960 0.002 0.000 0.267 132 G C 0.661 175.617 174.900 0.094 0.000 1.024 132 G CA 0.568 45.720 45.100 0.087 0.000 0.784 132 G HN 1.308 nan 8.290 nan 0.000 0.507 133 C N 0.749 120.113 119.300 0.106 0.000 2.614 133 C HA 0.607 5.068 4.460 0.002 0.000 0.299 133 C C 2.009 177.028 174.990 0.049 0.000 1.293 133 C CA 0.355 59.440 59.018 0.113 0.000 1.713 133 C CB -1.456 26.405 27.740 0.201 0.000 1.890 133 C HN 1.920 nan 8.230 nan 0.000 0.602 134 G N 1.253 110.089 108.800 0.060 0.000 2.641 134 G HA2 -0.247 3.714 3.960 0.002 0.000 0.254 134 G HA3 -0.247 3.714 3.960 0.002 0.000 0.254 134 G C 0.744 175.691 174.900 0.078 0.000 1.315 134 G CA 0.334 45.470 45.100 0.060 0.000 0.907 134 G HN 0.955 nan 8.290 nan 0.000 0.572 135 V N -2.017 117.952 119.914 0.092 0.000 2.720 135 V HA -0.121 4.000 4.120 0.002 0.000 0.256 135 V C 2.521 178.673 176.094 0.097 0.000 1.082 135 V CA 2.986 65.383 62.300 0.161 0.000 1.101 135 V CB -0.727 31.134 31.823 0.064 0.000 0.693 135 V HN 0.924 nan 8.190 nan 0.000 0.479 136 Q N 1.484 121.240 119.800 -0.073 0.000 2.224 136 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 136 Q C 2.193 177.867 176.000 -0.543 0.000 0.970 136 Q CA 1.681 57.302 55.803 -0.303 0.000 0.865 136 Q CB -0.635 27.891 28.738 -0.353 0.000 0.922 136 Q HN 0.683 nan 8.270 nan 0.000 0.445 137 G N -0.015 108.607 108.800 -0.296 0.000 2.503 137 G HA2 -0.294 3.667 3.960 0.002 0.000 0.221 137 G HA3 -0.294 3.667 3.960 0.002 0.000 0.221 137 G C 0.770 175.603 174.900 -0.111 0.000 1.131 137 G CA 1.043 46.029 45.100 -0.191 0.000 0.756 137 G HN 0.450 nan 8.290 nan 0.000 0.572 138 Y N 0.203 120.453 120.300 -0.084 0.000 2.293 138 Y HA -0.039 4.512 4.550 0.001 0.000 0.291 138 Y C 2.981 178.878 175.900 -0.005 0.000 1.137 138 Y CA 0.772 58.867 58.100 -0.008 0.000 1.202 138 Y CB -0.276 38.208 38.460 0.040 0.000 0.990 138 Y HN 0.067 nan 8.280 nan 0.000 0.537 139 V N -0.869 119.088 119.914 0.071 0.000 2.427 139 V HA -0.272 3.849 4.120 0.002 0.000 0.248 139 V C 1.967 178.145 176.094 0.140 0.000 1.051 139 V CA 1.441 63.772 62.300 0.052 0.000 1.048 139 V CB -0.748 31.050 31.823 -0.042 0.000 0.666 139 V HN 0.230 nan 8.190 nan 0.000 0.456 140 F N 1.634 121.630 119.950 0.077 0.000 2.075 140 F HA -0.015 4.513 4.527 0.001 0.000 0.297 140 F C 2.534 178.349 175.800 0.025 0.000 1.113 140 F CA 1.117 59.143 58.000 0.043 0.000 1.218 140 F CB -1.771 37.246 39.000 0.028 0.000 0.984 140 F HN 0.200 nan 8.300 nan 0.000 0.472 141 G N 0.333 109.241 108.800 0.181 0.000 2.513 141 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 141 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 141 G C 1.918 176.867 174.900 0.082 0.000 1.160 141 G CA 1.604 46.757 45.100 0.089 0.000 0.767 141 G HN 0.279 nan 8.290 nan 0.000 0.571 142 V N 1.071 121.050 119.914 0.108 0.000 2.332 142 V HA -0.186 3.935 4.120 0.002 0.000 0.248 142 V C 2.802 178.910 176.094 0.024 0.000 1.055 142 V CA 2.213 64.564 62.300 0.084 0.000 1.038 142 V CB -0.403 31.493 31.823 0.122 0.000 0.651 142 V HN 0.448 nan 8.190 nan 0.000 0.450 143 E N -0.000 120.237 120.200 0.061 0.000 2.150 143 E HA -0.232 4.119 4.350 0.002 0.000 0.193 143 E C 2.328 178.896 176.600 -0.054 0.000 0.985 143 E CA 0.967 57.360 56.400 -0.011 0.000 0.814 143 E CB -0.257 29.515 29.700 0.120 0.000 0.752 143 E HN 0.384 nan 8.360 nan 0.000 0.466 144 R N 1.352 121.855 120.500 0.005 0.000 2.066 144 R HA -0.077 4.264 4.340 0.002 0.000 0.232 144 R C 2.259 178.541 176.300 -0.029 0.000 1.131 144 R CA 0.887 56.981 56.100 -0.009 0.000 0.955 144 R CB -0.611 29.697 30.300 0.013 0.000 0.851 144 R HN 0.074 nan 8.270 nan 0.000 0.432 145 I N 0.932 121.488 120.570 -0.022 0.000 2.151 145 I HA -0.264 3.907 4.170 0.002 0.000 0.243 145 I C 2.257 178.340 176.117 -0.058 0.000 1.080 145 I CA 1.739 63.025 61.300 -0.023 0.000 1.339 145 I CB -1.654 36.345 38.000 -0.003 0.000 1.039 145 I HN 0.275 nan 8.210 nan 0.000 0.409 146 A N 1.061 123.804 122.820 -0.128 0.000 1.873 146 A HA -0.225 4.096 4.320 0.002 0.000 0.218 146 A C 2.583 180.081 177.584 -0.144 0.000 1.193 146 A CA 2.756 54.663 52.037 -0.217 0.000 0.629 146 A CB -1.050 17.559 19.000 -0.652 0.000 0.826 146 A HN 0.451 nan 8.150 nan 0.000 0.447 147 A N -0.809 121.932 122.820 -0.131 0.000 1.933 147 A HA -0.004 4.317 4.320 0.002 0.000 0.218 147 A C 2.177 179.741 177.584 -0.033 0.000 1.175 147 A CA 1.530 53.531 52.037 -0.061 0.000 0.628 147 A CB -0.522 18.452 19.000 -0.043 0.000 0.814 147 A HN 0.488 nan 8.150 nan 0.000 0.444 148 L N -1.244 119.960 121.223 -0.031 0.000 2.179 148 L HA -0.067 4.274 4.340 0.002 0.000 0.208 148 L C 2.917 179.782 176.870 -0.008 0.000 1.096 148 L CA 0.810 55.642 54.840 -0.014 0.000 0.779 148 L CB -0.352 41.702 42.059 -0.008 0.000 0.922 148 L HN 0.430 nan 8.230 nan 0.000 0.443 149 A N -0.276 122.536 122.820 -0.013 0.000 2.067 149 A HA 0.205 4.526 4.320 0.002 0.000 0.217 149 A C 1.245 178.830 177.584 0.001 0.000 1.156 149 A CA 1.057 53.093 52.037 -0.002 0.000 0.683 149 A CB -0.449 18.551 19.000 -0.000 0.000 0.808 149 A HN 0.372 nan 8.150 nan 0.000 0.455 150 G N 0.000 108.798 108.800 -0.003 0.000 5.446 150 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 150 G CA 0.000 45.103 45.100 0.006 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925