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 1gtz_1_I DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD 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 0.000 176.308 176.300 0.014 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.308 30.300 0.014 0.000 0.687 3 S N 0.837 116.543 115.700 0.010 0.000 2.745 3 S HA 0.421 4.891 4.470 0.000 0.000 0.292 3 S C 0.692 175.300 174.600 0.014 0.000 1.133 3 S CA -0.803 57.405 58.200 0.013 0.000 0.998 3 S CB 0.965 64.173 63.200 0.014 0.000 1.087 3 S HN 0.441 nan 8.310 nan 0.000 0.551 4 L N 0.753 121.988 121.223 0.021 0.000 2.291 4 L HA 0.165 4.505 4.340 0.000 0.000 0.214 4 L C 2.684 179.568 176.870 0.023 0.000 1.120 4 L CA 1.699 56.555 54.840 0.027 0.000 0.799 4 L CB -1.222 40.863 42.059 0.044 0.000 0.925 4 L HN 0.957 nan 8.230 nan 0.000 0.446 5 A N -0.852 121.980 122.820 0.021 0.000 2.014 5 A HA -0.133 4.188 4.320 0.000 0.000 0.218 5 A C 2.017 179.602 177.584 0.001 0.000 1.163 5 A CA 1.634 53.679 52.037 0.014 0.000 0.652 5 A CB -0.531 18.478 19.000 0.014 0.000 0.808 5 A HN 0.568 nan 8.150 nan 0.000 0.449 6 N N -1.304 117.394 118.700 -0.003 0.000 2.356 6 N HA 0.396 5.136 4.740 0.000 0.000 0.178 6 N C -0.028 175.462 175.510 -0.032 0.000 1.075 6 N CA 0.385 53.426 53.050 -0.014 0.000 0.889 6 N CB 0.448 38.929 38.487 -0.010 0.000 0.999 6 N HN 0.432 nan 8.380 nan 0.000 0.464 7 A N 1.079 123.878 122.820 -0.035 0.000 2.547 7 A HA 0.465 4.786 4.320 0.000 0.000 0.297 7 A C -2.807 174.737 177.584 -0.067 0.000 1.056 7 A CA -1.236 50.754 52.037 -0.078 0.000 0.688 7 A CB 1.318 20.271 19.000 -0.077 0.000 1.282 7 A HN -0.178 nan 8.150 nan 0.000 0.400 8 P HA 0.375 nan 4.420 nan 0.000 0.274 8 P C -0.478 176.865 177.300 0.072 0.000 1.231 8 P CA 0.000 63.077 63.100 -0.039 0.000 0.790 8 P CB 0.515 32.178 31.700 -0.062 0.000 0.951 9 I N 2.484 123.119 120.570 0.108 0.000 2.533 9 I HA 0.132 4.302 4.170 0.000 0.000 0.284 9 I C 1.267 177.493 176.117 0.182 0.000 1.109 9 I CA -0.285 61.095 61.300 0.134 0.000 1.412 9 I CB 0.234 38.290 38.000 0.093 0.000 1.396 9 I HN 0.316 nan 8.210 nan 0.000 0.543 10 M N 8.258 127.944 119.600 0.142 0.000 2.120 10 M HA 0.437 4.917 4.480 0.000 0.000 0.354 10 M C -1.150 175.131 176.300 -0.031 0.000 1.287 10 M CA 0.315 55.607 55.300 -0.013 0.000 1.103 10 M CB 0.420 32.856 32.600 -0.273 0.000 1.623 10 M HN 0.447 nan 8.290 nan 0.000 0.471 11 I N 6.979 127.510 120.570 -0.064 0.000 2.382 11 I HA 0.331 4.501 4.170 0.000 0.000 0.285 11 I C -1.096 174.847 176.117 -0.291 0.000 1.007 11 I CA -0.437 60.792 61.300 -0.119 0.000 1.142 11 I CB 1.138 39.114 38.000 -0.040 0.000 1.289 11 I HN 0.703 nan 8.210 nan 0.000 0.453 12 L N 6.830 127.952 121.223 -0.167 0.000 2.317 12 L HA 0.553 4.893 4.340 0.000 0.000 0.281 12 L C -0.356 176.462 176.870 -0.088 0.000 1.024 12 L CA -0.587 54.193 54.840 -0.101 0.000 0.810 12 L CB 1.328 43.397 42.059 0.016 0.000 1.240 12 L HN 0.566 nan 8.230 nan 0.000 0.427 13 N N 1.690 120.353 118.700 -0.061 0.000 2.296 13 N HA 0.384 5.124 4.740 0.000 0.000 0.294 13 N C -0.199 175.331 175.510 0.033 0.000 1.033 13 N CA -0.303 52.734 53.050 -0.022 0.000 0.839 13 N CB 2.758 41.204 38.487 -0.068 0.000 1.395 13 N HN 0.754 nan 8.380 nan 0.000 0.479 14 G N 1.449 110.258 108.800 0.015 0.000 2.508 14 G HA2 0.364 4.324 3.960 0.000 0.000 0.278 14 G HA3 0.364 4.324 3.960 0.000 0.000 0.278 14 G C -2.520 172.326 174.900 -0.091 0.000 1.389 14 G CA -0.822 44.274 45.100 -0.007 0.000 1.050 14 G HN 0.268 nan 8.290 nan 0.000 0.522 15 P HA 0.098 nan 4.420 nan 0.000 0.271 15 P C -0.219 176.967 177.300 -0.190 0.000 1.218 15 P CA 0.007 62.958 63.100 -0.248 0.000 0.780 15 P CB 0.947 32.367 31.700 -0.466 0.000 0.901 16 N N -0.030 118.584 118.700 -0.143 0.000 2.972 16 N HA -0.163 4.577 4.740 0.000 0.000 0.225 16 N C 1.081 176.521 175.510 -0.117 0.000 0.883 16 N CA 0.919 53.896 53.050 -0.122 0.000 1.010 16 N CB -1.749 36.657 38.487 -0.135 0.000 1.052 16 N HN 0.404 nan 8.380 nan 0.000 0.598 17 L N 1.842 123.005 121.223 -0.100 0.000 2.275 17 L HA -0.080 4.260 4.340 0.000 0.000 0.215 17 L C 2.137 178.991 176.870 -0.026 0.000 1.119 17 L CA 1.304 56.102 54.840 -0.069 0.000 0.790 17 L CB -0.442 41.602 42.059 -0.024 0.000 0.919 17 L HN 0.353 nan 8.230 nan 0.000 0.443 18 N N 1.088 119.778 118.700 -0.017 0.000 2.348 18 N HA -0.202 4.538 4.740 0.000 0.000 0.185 18 N C 1.352 176.857 175.510 -0.008 0.000 1.019 18 N CA 1.244 54.297 53.050 0.005 0.000 0.880 18 N CB -0.314 38.178 38.487 0.007 0.000 0.965 18 N HN 0.428 nan 8.380 nan 0.000 0.437 19 L N 0.514 121.720 121.223 -0.028 0.000 2.685 19 L HA 0.275 4.615 4.340 0.000 0.000 0.233 19 L C 0.327 177.182 176.870 -0.026 0.000 1.173 19 L CA -0.693 54.133 54.840 -0.024 0.000 0.961 19 L CB -0.172 41.870 42.059 -0.028 0.000 1.217 19 L HN 0.045 nan 8.230 nan 0.000 0.478 20 L N 1.261 122.466 121.223 -0.031 0.000 2.540 20 L HA 0.227 4.567 4.340 0.000 0.000 0.276 20 L C 1.260 178.135 176.870 0.009 0.000 1.212 20 L CA 1.533 56.362 54.840 -0.019 0.000 0.893 20 L CB 0.446 42.501 42.059 -0.007 0.000 1.138 20 L HN 0.372 nan 8.230 nan 0.000 0.491 21 G N 2.679 111.500 108.800 0.034 0.000 2.268 21 G HA2 -0.324 3.636 3.960 0.000 0.000 0.240 21 G HA3 -0.324 3.636 3.960 0.000 0.000 0.240 21 G C 0.865 175.783 174.900 0.030 0.000 1.010 21 G CA 0.619 45.739 45.100 0.034 0.000 0.618 21 G HN 0.639 nan 8.290 nan 0.000 0.516 22 Q N -0.101 119.713 119.800 0.024 0.000 2.349 22 Q HA 0.608 4.948 4.340 0.000 0.000 0.209 22 Q C 1.269 177.288 176.000 0.031 0.000 0.920 22 Q CA 0.860 56.676 55.803 0.021 0.000 0.901 22 Q CB 0.665 29.410 28.738 0.011 0.000 1.021 22 Q HN 0.855 nan 8.270 nan 0.000 0.519 23 A N 0.744 123.588 122.820 0.040 0.000 2.340 23 A HA 0.335 4.655 4.320 0.000 0.000 0.331 23 A C -0.637 177.016 177.584 0.114 0.000 1.140 23 A CA -0.501 51.570 52.037 0.058 0.000 0.801 23 A CB 0.831 19.854 19.000 0.037 0.000 1.234 23 A HN 0.264 nan 8.150 nan 0.000 0.469 24 Q N 0.176 120.045 119.800 0.116 0.000 2.417 24 Q HA -0.167 4.174 4.340 0.000 0.000 0.350 24 Q C -1.572 174.521 176.000 0.155 0.000 1.364 24 Q CA 0.607 56.498 55.803 0.146 0.000 1.024 24 Q CB -1.069 27.812 28.738 0.237 0.000 1.235 24 Q HN 0.705 nan 8.270 nan 0.000 0.388 25 P HA -0.203 nan 4.420 nan 0.000 0.221 25 P C 1.119 178.446 177.300 0.045 0.000 1.150 25 P CA 1.394 64.543 63.100 0.082 0.000 0.800 25 P CB 0.080 31.812 31.700 0.054 0.000 0.787 26 E N 0.310 120.522 120.200 0.020 0.000 2.418 26 E HA -0.075 4.275 4.350 0.000 0.000 0.197 26 E C 1.778 178.341 176.600 -0.062 0.000 1.026 26 E CA 0.727 57.120 56.400 -0.013 0.000 0.862 26 E CB -0.808 28.885 29.700 -0.012 0.000 0.799 26 E HN 0.345 nan 8.360 nan 0.000 0.518 27 I N -1.217 119.283 120.570 -0.117 0.000 3.194 27 I HA -0.019 4.151 4.170 0.000 0.000 0.271 27 I C 1.288 177.177 176.117 -0.379 0.000 1.150 27 I CA 0.304 61.408 61.300 -0.328 0.000 1.440 27 I CB 0.136 37.788 38.000 -0.580 0.000 1.276 27 I HN -0.086 nan 8.210 nan 0.000 0.457 28 Y N 1.193 121.510 120.300 0.029 0.000 2.467 28 Y HA 0.473 5.023 4.550 -0.000 0.000 0.250 28 Y C 1.187 177.110 175.900 0.038 0.000 1.155 28 Y CA 0.210 58.335 58.100 0.041 0.000 1.249 28 Y CB 0.412 38.901 38.460 0.048 0.000 1.146 28 Y HN 0.191 nan 8.280 nan 0.000 0.524 29 G N 0.045 108.924 108.800 0.131 0.000 2.710 29 G HA2 -0.198 3.762 3.960 0.000 0.000 0.668 29 G HA3 -0.198 3.762 3.960 0.000 0.000 0.668 29 G C 0.258 175.205 174.900 0.080 0.000 1.320 29 G CA -0.200 44.952 45.100 0.087 0.000 0.860 29 G HN 0.064 nan 8.290 nan 0.000 0.538 30 S N 0.329 116.059 115.700 0.049 0.000 2.554 30 S HA 0.257 4.727 4.470 0.000 0.000 0.226 30 S C 0.167 174.781 174.600 0.022 0.000 0.980 30 S CA 0.023 58.244 58.200 0.035 0.000 0.939 30 S CB 0.261 63.475 63.200 0.023 0.000 0.832 30 S HN 0.594 nan 8.310 nan 0.000 0.486 31 D N 3.438 123.851 120.400 0.022 0.000 2.302 31 D HA 0.252 4.892 4.640 0.000 0.000 0.248 31 D C 0.678 176.976 176.300 -0.002 0.000 1.094 31 D CA 0.289 54.290 54.000 0.001 0.000 0.897 31 D CB 1.392 42.188 40.800 -0.007 0.000 1.200 31 D HN 0.287 nan 8.370 nan 0.000 0.429 32 T N -1.090 113.450 114.554 -0.024 0.000 2.862 32 T HA 0.181 4.531 4.350 0.000 0.000 0.276 32 T C 1.221 175.891 174.700 -0.051 0.000 0.974 32 T CA -0.780 61.304 62.100 -0.027 0.000 0.966 32 T CB 0.948 69.796 68.868 -0.033 0.000 1.072 32 T HN 0.071 nan 8.240 nan 0.000 0.538 33 L N 1.006 122.208 121.223 -0.034 0.000 2.141 33 L HA 0.166 4.506 4.340 0.000 0.000 0.209 33 L C 2.774 179.554 176.870 -0.151 0.000 1.094 33 L CA 2.086 56.912 54.840 -0.023 0.000 0.763 33 L CB -1.470 40.634 42.059 0.076 0.000 0.908 33 L HN 0.954 nan 8.230 nan 0.000 0.437 34 A N -1.091 121.643 122.820 -0.142 0.000 1.930 34 A HA -0.180 4.140 4.320 0.000 0.000 0.217 34 A C 1.957 179.400 177.584 -0.234 0.000 1.175 34 A CA 1.645 53.555 52.037 -0.211 0.000 0.627 34 A CB -0.578 18.347 19.000 -0.124 0.000 0.815 34 A HN 0.454 nan 8.150 nan 0.000 0.443 35 D N -0.041 120.260 120.400 -0.164 0.000 2.144 35 D HA -0.110 4.530 4.640 0.000 0.000 0.199 35 D C 2.075 178.258 176.300 -0.195 0.000 0.984 35 D CA 1.484 55.396 54.000 -0.147 0.000 0.834 35 D CB -0.398 40.347 40.800 -0.092 0.000 0.955 35 D HN 0.253 nan 8.370 nan 0.000 0.465 36 V N 1.100 120.869 119.914 -0.243 0.000 2.307 36 V HA -0.220 3.900 4.120 0.000 0.000 0.245 36 V C 2.505 178.353 176.094 -0.411 0.000 1.045 36 V CA 1.810 63.927 62.300 -0.305 0.000 1.024 36 V CB -0.518 31.066 31.823 -0.399 0.000 0.651 36 V HN 0.205 nan 8.190 nan 0.000 0.449 37 E N 0.615 120.341 120.200 -0.789 0.000 2.085 37 E HA -0.249 4.101 4.350 0.000 0.000 0.194 37 E C 2.185 178.514 176.600 -0.452 0.000 0.994 37 E CA 1.523 57.258 56.400 -1.109 0.000 0.801 37 E CB -0.294 28.585 29.700 -1.368 0.000 0.743 37 E HN 0.548 nan 8.360 nan 0.000 0.453 38 A N 0.775 123.402 122.820 -0.320 0.000 1.972 38 A HA -0.134 4.186 4.320 0.000 0.000 0.219 38 A C 2.166 179.677 177.584 -0.121 0.000 1.169 38 A CA 1.089 53.017 52.037 -0.182 0.000 0.635 38 A CB -0.533 18.382 19.000 -0.142 0.000 0.810 38 A HN 0.337 nan 8.150 nan 0.000 0.446 39 L N -1.226 119.924 121.223 -0.122 0.000 2.109 39 L HA -0.189 4.151 4.340 0.000 0.000 0.207 39 L C 2.587 179.446 176.870 -0.017 0.000 1.086 39 L CA 0.937 55.741 54.840 -0.060 0.000 0.760 39 L CB -0.525 41.501 42.059 -0.057 0.000 0.910 39 L HN 0.473 nan 8.230 nan 0.000 0.437 40 C N -1.246 118.042 119.300 -0.019 0.000 2.466 40 C HA -0.086 4.374 4.460 0.000 0.000 0.278 40 C C 2.805 177.822 174.990 0.045 0.000 1.288 40 C CA 0.198 59.251 59.018 0.059 0.000 1.722 40 C CB -0.330 27.492 27.740 0.136 0.000 2.017 40 C HN 0.314 nan 8.230 nan 0.000 0.488 41 V N 1.391 121.299 119.914 -0.010 0.000 2.332 41 V HA -0.256 3.865 4.120 0.000 0.000 0.248 41 V C 2.542 178.643 176.094 0.011 0.000 1.055 41 V CA 2.250 64.548 62.300 -0.004 0.000 1.038 41 V CB -0.633 31.163 31.823 -0.046 0.000 0.651 41 V HN 0.607 nan 8.190 nan 0.000 0.450 42 K N 0.098 120.499 120.400 0.003 0.000 2.057 42 K HA -0.114 4.206 4.320 0.000 0.000 0.206 42 K C 2.185 178.809 176.600 0.039 0.000 1.050 42 K CA 1.409 57.702 56.287 0.010 0.000 0.935 42 K CB -0.296 32.202 32.500 -0.005 0.000 0.715 42 K HN 0.400 nan 8.250 nan 0.000 0.439 43 A N 1.190 124.051 122.820 0.067 0.000 1.877 43 A HA -0.081 4.239 4.320 0.000 0.000 0.216 43 A C 2.358 180.056 177.584 0.189 0.000 1.186 43 A CA 1.836 53.949 52.037 0.126 0.000 0.620 43 A CB -0.877 18.202 19.000 0.132 0.000 0.822 43 A HN 0.487 nan 8.150 nan 0.000 0.443 44 A N -0.075 122.830 122.820 0.142 0.000 1.877 44 A HA 0.145 4.465 4.320 0.000 0.000 0.216 44 A C 2.530 180.192 177.584 0.129 0.000 1.186 44 A CA 2.194 54.322 52.037 0.151 0.000 0.620 44 A CB -1.133 17.927 19.000 0.099 0.000 0.822 44 A HN 1.126 nan 8.150 nan 0.000 0.443 45 A N -0.028 122.834 122.820 0.070 0.000 1.917 45 A HA 0.062 4.382 4.320 0.000 0.000 0.219 45 A C 2.466 180.052 177.584 0.003 0.000 1.182 45 A CA 2.295 54.350 52.037 0.032 0.000 0.633 45 A CB -1.059 17.948 19.000 0.012 0.000 0.819 45 A HN 1.201 nan 8.150 nan 0.000 0.448 46 A N -1.692 121.113 122.820 -0.025 0.000 2.070 46 A HA -0.166 4.154 4.320 0.000 0.000 0.220 46 A C 1.753 179.147 177.584 -0.317 0.000 1.159 46 A CA 1.417 53.364 52.037 -0.151 0.000 0.656 46 A CB -0.724 18.177 19.000 -0.164 0.000 0.800 46 A HN 0.706 nan 8.150 nan 0.000 0.453 47 H N -1.554 117.529 119.070 0.022 0.000 2.549 47 H HA 0.267 4.823 4.556 0.001 0.000 0.279 47 H C 1.507 176.845 175.328 0.016 0.000 1.018 47 H CA 0.502 56.562 56.048 0.021 0.000 1.175 47 H CB 0.167 29.946 29.762 0.028 0.000 1.485 47 H HN 0.610 nan 8.280 nan 0.000 0.543 48 G N 0.980 109.818 108.800 0.063 0.000 2.147 48 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 48 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 48 G C 0.610 175.543 174.900 0.056 0.000 1.005 48 G CA 0.296 45.423 45.100 0.046 0.000 0.713 48 G HN 0.713 nan 8.290 nan 0.000 0.515 49 G N -1.460 107.387 108.800 0.078 0.000 2.932 49 G HA2 0.993 4.953 3.960 0.000 0.000 0.283 49 G HA3 0.993 4.953 3.960 0.000 0.000 0.283 49 G C -0.099 174.830 174.900 0.049 0.000 1.336 49 G CA 0.549 45.687 45.100 0.062 0.000 1.056 49 G HN 1.385 nan 8.290 nan 0.000 0.522 50 T N -3.028 111.550 114.554 0.040 0.000 2.883 50 T HA 0.711 5.061 4.350 0.000 0.000 0.296 50 T C -0.447 174.285 174.700 0.053 0.000 1.117 50 T CA -0.362 61.760 62.100 0.036 0.000 1.006 50 T CB 1.336 70.212 68.868 0.014 0.000 1.191 50 T HN 1.518 nan 8.240 nan 0.000 0.508 51 V N -1.415 118.537 119.914 0.063 0.000 2.960 51 V HA 0.866 4.986 4.120 0.000 0.000 0.315 51 V C -1.463 174.694 176.094 0.104 0.000 1.087 51 V CA -0.822 61.539 62.300 0.101 0.000 0.982 51 V CB 1.928 33.834 31.823 0.139 0.000 1.039 51 V HN 1.041 nan 8.190 nan 0.000 0.437 52 D N 2.221 122.701 120.400 0.133 0.000 2.389 52 D HA 0.350 4.990 4.640 0.000 0.000 0.256 52 D C -1.561 174.781 176.300 0.071 0.000 1.239 52 D CA -0.235 53.828 54.000 0.105 0.000 0.925 52 D CB 1.110 42.013 40.800 0.171 0.000 1.145 52 D HN 0.586 nan 8.370 nan 0.000 0.542 53 F N 4.034 123.940 119.950 -0.074 0.000 2.404 53 F HA 0.517 5.044 4.527 0.001 0.000 0.354 53 F C -0.081 175.641 175.800 -0.130 0.000 1.122 53 F CA -0.475 57.476 58.000 -0.080 0.000 1.080 53 F CB 0.628 39.591 39.000 -0.061 0.000 1.131 53 F HN 0.134 nan 8.300 nan 0.000 0.471 54 R N 4.178 124.489 120.500 -0.315 0.000 2.837 54 R HA 0.460 4.801 4.340 0.000 0.000 0.271 54 R C -1.471 174.749 176.300 -0.132 0.000 0.993 54 R CA -1.227 54.714 56.100 -0.265 0.000 0.931 54 R CB 2.269 32.142 30.300 -0.711 0.000 1.206 54 R HN 0.498 nan 8.270 nan 0.000 0.474 55 Q N 1.341 121.211 119.800 0.116 0.000 2.372 55 Q HA 0.478 4.818 4.340 0.000 0.000 0.273 55 Q C -1.691 174.518 176.000 0.348 0.000 1.078 55 Q CA -0.282 55.639 55.803 0.197 0.000 0.806 55 Q CB 2.690 31.495 28.738 0.111 0.000 1.332 55 Q HN 0.644 nan 8.270 nan 0.000 0.435 56 S N 2.503 118.336 115.700 0.222 0.000 2.537 56 S HA 0.429 4.899 4.470 0.000 0.000 0.270 56 S C -0.385 174.204 174.600 -0.018 0.000 1.142 56 S CA -0.504 57.749 58.200 0.088 0.000 0.870 56 S CB 0.991 64.129 63.200 -0.102 0.000 1.112 56 S HN 0.680 nan 8.310 nan 0.000 0.466 57 N N 1.746 120.358 118.700 -0.148 0.000 2.461 57 N HA 0.088 4.828 4.740 0.000 0.000 0.188 57 N C -0.536 174.884 175.510 -0.151 0.000 1.134 57 N CA 0.541 53.451 53.050 -0.233 0.000 0.878 57 N CB -0.085 38.189 38.487 -0.355 0.000 0.972 57 N HN 0.578 nan 8.380 nan 0.000 0.456 58 H N 0.184 119.288 119.070 0.055 0.000 2.511 58 H HA 0.111 4.666 4.556 -0.000 0.000 0.328 58 H C 0.878 176.142 175.328 -0.107 0.000 1.044 58 H CA -0.309 55.739 56.048 -0.000 0.000 1.212 58 H CB 2.099 31.795 29.762 -0.110 0.000 1.428 58 H HN 0.183 nan 8.280 nan 0.000 0.483 59 E N 3.200 123.322 120.200 -0.129 0.000 2.058 59 E HA -0.148 4.202 4.350 0.000 0.000 0.194 59 E C 1.886 178.301 176.600 -0.308 0.000 0.997 59 E CA 1.449 57.562 56.400 -0.478 0.000 0.801 59 E CB -0.121 29.084 29.700 -0.826 0.000 0.746 59 E HN 0.879 nan 8.360 nan 0.000 0.450 60 G N 0.486 109.142 108.800 -0.240 0.000 2.443 60 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 60 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 60 G C 1.409 176.125 174.900 -0.308 0.000 1.131 60 G CA 0.760 45.718 45.100 -0.237 0.000 0.775 60 G HN 0.422 nan 8.290 nan 0.000 0.547 61 E N -0.032 119.950 120.200 -0.363 0.000 2.107 61 E HA -0.001 4.349 4.350 0.000 0.000 0.191 61 E C 2.408 178.495 176.600 -0.854 0.000 0.982 61 E CA 0.232 56.246 56.400 -0.642 0.000 0.809 61 E CB -0.161 29.126 29.700 -0.689 0.000 0.756 61 E HN 0.436 nan 8.360 nan 0.000 0.459 62 L N 0.273 121.179 121.223 -0.528 0.000 2.046 62 L HA -0.179 4.161 4.340 0.000 0.000 0.208 62 L C 2.502 179.232 176.870 -0.234 0.000 1.077 62 L CA 0.695 55.356 54.840 -0.298 0.000 0.747 62 L CB -0.408 41.591 42.059 -0.100 0.000 0.896 62 L HN 0.085 nan 8.230 nan 0.000 0.432 63 V N -0.111 119.624 119.914 -0.298 0.000 2.287 63 V HA -0.322 3.798 4.120 0.000 0.000 0.248 63 V C 2.190 177.954 176.094 -0.552 0.000 1.053 63 V CA 2.045 64.112 62.300 -0.387 0.000 1.027 63 V CB -0.528 31.088 31.823 -0.344 0.000 0.646 63 V HN 0.453 nan 8.190 nan 0.000 0.447 64 D N -1.038 119.118 120.400 -0.408 0.000 2.123 64 D HA -0.193 4.447 4.640 0.000 0.000 0.196 64 D C 1.941 178.248 176.300 0.011 0.000 0.992 64 D CA 1.285 55.144 54.000 -0.235 0.000 0.833 64 D CB -0.273 40.427 40.800 -0.167 0.000 0.954 64 D HN 0.541 nan 8.370 nan 0.000 0.455 65 W N 0.986 122.205 121.300 -0.135 0.000 2.402 65 W HA 0.062 4.723 4.660 0.001 0.000 0.286 65 W C 2.333 178.774 176.519 -0.129 0.000 1.221 65 W CA -0.135 57.142 57.345 -0.112 0.000 1.257 65 W CB -1.049 28.349 29.460 -0.103 0.000 1.120 65 W HN 0.033 nan 8.180 nan 0.000 0.551 66 I N -0.903 119.705 120.570 0.064 0.000 2.252 66 I HA -0.300 3.870 4.170 0.000 0.000 0.245 66 I C 2.304 178.482 176.117 0.102 0.000 1.102 66 I CA 1.479 62.793 61.300 0.024 0.000 1.385 66 I CB -0.689 37.297 38.000 -0.023 0.000 1.064 66 I HN 0.010 nan 8.210 nan 0.000 0.414 67 H N -0.099 118.999 119.070 0.047 0.000 2.352 67 H HA -0.235 4.320 4.556 -0.001 0.000 0.299 67 H C 2.214 177.576 175.328 0.058 0.000 1.097 67 H CA 1.442 57.515 56.048 0.042 0.000 1.311 67 H CB 0.018 29.801 29.762 0.034 0.000 1.377 67 H HN 0.386 nan 8.280 nan 0.000 0.504 68 E N 0.929 121.244 120.200 0.192 0.000 2.038 68 E HA -0.218 4.132 4.350 0.000 0.000 0.195 68 E C 2.488 179.170 176.600 0.137 0.000 1.000 68 E CA 0.955 57.444 56.400 0.147 0.000 0.803 68 E CB -0.104 29.674 29.700 0.130 0.000 0.750 68 E HN 0.462 nan 8.360 nan 0.000 0.448 69 A N 1.446 124.275 122.820 0.015 0.000 1.940 69 A HA -0.244 4.076 4.320 0.000 0.000 0.219 69 A C 2.165 179.823 177.584 0.123 0.000 1.176 69 A CA 1.759 53.786 52.037 -0.017 0.000 0.631 69 A CB -0.697 18.197 19.000 -0.177 0.000 0.814 69 A HN 0.315 nan 8.150 nan 0.000 0.446 70 R N -0.436 120.126 120.500 0.103 0.000 2.117 70 R HA -0.135 4.205 4.340 0.000 0.000 0.243 70 R C 1.526 177.879 176.300 0.089 0.000 1.143 70 R CA 2.073 58.229 56.100 0.093 0.000 0.968 70 R CB -0.300 30.058 30.300 0.096 0.000 0.863 70 R HN 0.537 nan 8.270 nan 0.000 0.444 71 L N -0.909 120.378 121.223 0.107 0.000 2.470 71 L HA 0.160 4.500 4.340 0.000 0.000 0.219 71 L C 1.193 178.120 176.870 0.095 0.000 1.071 71 L CA 0.177 55.068 54.840 0.085 0.000 0.850 71 L CB 0.116 42.220 42.059 0.076 0.000 1.040 71 L HN 0.160 nan 8.230 nan 0.000 0.475 72 N N -1.721 117.081 118.700 0.170 0.000 2.171 72 N HA 0.119 4.860 4.740 0.000 0.000 0.212 72 N C -0.294 175.197 175.510 -0.032 0.000 1.184 72 N CA 0.098 53.207 53.050 0.098 0.000 0.888 72 N CB 0.952 39.512 38.487 0.121 0.000 1.038 72 N HN 0.287 nan 8.380 nan 0.000 0.517 73 H N -0.887 118.192 119.070 0.016 0.000 2.771 73 H HA 0.215 4.771 4.556 0.000 0.000 0.367 73 H C 1.105 176.441 175.328 0.014 0.000 1.172 73 H CA -0.961 55.094 56.048 0.012 0.000 1.186 73 H CB 1.495 31.263 29.762 0.009 0.000 1.790 73 H HN 0.042 nan 8.280 nan 0.000 0.556 74 C N -0.239 119.129 119.300 0.114 0.000 2.514 74 C HA 0.645 5.105 4.460 0.000 0.000 0.271 74 C C 0.986 176.015 174.990 0.065 0.000 1.399 74 C CA 0.616 59.674 59.018 0.066 0.000 1.765 74 C CB -1.204 26.558 27.740 0.038 0.000 1.893 74 C HN 0.933 nan 8.230 nan 0.000 0.531 75 G N -0.337 108.515 108.800 0.087 0.000 2.328 75 G HA2 0.488 4.448 3.960 0.000 0.000 0.295 75 G HA3 0.488 4.448 3.960 0.000 0.000 0.295 75 G C -1.883 173.047 174.900 0.050 0.000 1.413 75 G CA -0.688 44.445 45.100 0.056 0.000 0.817 75 G HN 0.308 nan 8.290 nan 0.000 0.546 76 I N 0.216 120.800 120.570 0.023 0.000 2.533 76 I HA 0.483 4.653 4.170 0.000 0.000 0.290 76 I C -0.488 175.626 176.117 -0.004 0.000 1.056 76 I CA -1.155 60.146 61.300 0.002 0.000 1.057 76 I CB 2.330 40.324 38.000 -0.010 0.000 1.240 76 I HN 0.246 nan 8.210 nan 0.000 0.423 77 V N 7.135 127.046 119.914 -0.005 0.000 2.384 77 V HA 0.489 4.609 4.120 0.000 0.000 0.287 77 V C -0.290 175.776 176.094 -0.047 0.000 1.020 77 V CA -0.523 61.767 62.300 -0.017 0.000 0.850 77 V CB 1.969 33.810 31.823 0.030 0.000 0.987 77 V HN 0.536 nan 8.190 nan 0.000 0.436 78 I N 4.481 124.998 120.570 -0.088 0.000 2.533 78 I HA 0.533 4.703 4.170 0.000 0.000 0.290 78 I C -0.806 175.208 176.117 -0.171 0.000 1.056 78 I CA -0.490 60.755 61.300 -0.093 0.000 1.057 78 I CB 1.946 39.913 38.000 -0.056 0.000 1.240 78 I HN 0.597 nan 8.210 nan 0.000 0.423 79 N N 9.027 127.643 118.700 -0.141 0.000 2.609 79 N HA 0.427 5.168 4.740 0.000 0.000 0.234 79 N C -2.286 173.189 175.510 -0.058 0.000 1.001 79 N CA -2.420 50.532 53.050 -0.164 0.000 0.926 79 N CB 1.548 39.975 38.487 -0.101 0.000 1.130 79 N HN 0.323 nan 8.380 nan 0.000 0.510 80 P HA 0.097 nan 4.420 nan 0.000 0.229 80 P C 0.466 177.767 177.300 0.001 0.000 1.160 80 P CA 0.828 63.939 63.100 0.019 0.000 0.777 80 P CB 0.275 31.997 31.700 0.037 0.000 0.814 81 A N 0.118 122.940 122.820 0.005 0.000 5.369 81 A HA -0.297 4.023 4.320 0.000 0.000 0.298 81 A C 2.032 179.590 177.584 -0.044 0.000 2.000 81 A CA 1.629 53.661 52.037 -0.008 0.000 0.716 81 A CB -2.236 16.715 19.000 -0.082 0.000 1.248 81 A HN 0.274 nan 8.150 nan 0.000 0.365 82 A N -2.145 120.620 122.820 -0.091 0.000 1.908 82 A HA -0.013 4.307 4.320 0.000 0.000 0.218 82 A C 1.870 179.464 177.584 0.016 0.000 1.181 82 A CA 2.357 54.395 52.037 0.002 0.000 0.627 82 A CB -0.914 18.049 19.000 -0.061 0.000 0.818 82 A HN 1.118 nan 8.150 nan 0.000 0.445 83 Y N 0.540 120.842 120.300 0.003 0.000 2.569 83 Y HA -0.163 4.388 4.550 0.002 0.000 0.293 83 Y C 2.791 178.671 175.900 -0.033 0.000 1.144 83 Y CA 0.284 58.383 58.100 -0.002 0.000 1.321 83 Y CB -0.202 38.248 38.460 -0.016 0.000 0.982 83 Y HN 0.304 nan 8.280 nan 0.000 0.558 84 S N -0.692 114.981 115.700 -0.045 0.000 2.370 84 S HA -0.203 4.267 4.470 0.000 0.000 0.226 84 S C 1.439 175.943 174.600 -0.161 0.000 1.033 84 S CA 1.369 59.466 58.200 -0.171 0.000 1.011 84 S CB -0.320 62.650 63.200 -0.385 0.000 0.852 84 S HN 0.591 nan 8.310 nan 0.000 0.457 85 H N 0.376 119.566 119.070 0.199 0.000 2.512 85 H HA 0.120 4.676 4.556 -0.000 0.000 0.279 85 H C 2.270 177.824 175.328 0.378 0.000 0.999 85 H CA 1.646 57.824 56.048 0.217 0.000 1.283 85 H CB -0.341 29.549 29.762 0.213 0.000 1.421 85 H HN 0.618 nan 8.280 nan 0.000 0.554 86 T N -3.345 111.473 114.554 0.440 0.000 2.955 86 T HA 0.107 4.457 4.350 0.000 0.000 0.251 86 T C 1.028 175.848 174.700 0.199 0.000 1.002 86 T CA -0.151 62.172 62.100 0.371 0.000 0.970 86 T CB 0.070 69.107 68.868 0.281 0.000 1.091 86 T HN 0.042 nan 8.240 nan 0.000 0.495 87 S N 1.445 117.232 115.700 0.144 0.000 2.466 87 S HA 0.453 4.923 4.470 0.000 0.000 0.313 87 S C 1.111 175.584 174.600 -0.211 0.000 1.078 87 S CA -0.631 57.521 58.200 -0.080 0.000 1.115 87 S CB 0.462 63.602 63.200 -0.101 0.000 1.006 87 S HN 0.238 nan 8.310 nan 0.000 0.487 88 V N 5.389 125.048 119.914 -0.425 0.000 2.515 88 V HA -0.114 4.006 4.120 0.000 0.000 0.250 88 V C 2.686 178.659 176.094 -0.203 0.000 1.058 88 V CA 2.052 64.089 62.300 -0.439 0.000 1.064 88 V CB -1.121 30.424 31.823 -0.463 0.000 0.675 88 V HN 0.898 nan 8.190 nan 0.000 0.461 89 A N 0.034 122.746 122.820 -0.180 0.000 1.908 89 A HA -0.185 4.135 4.320 0.000 0.000 0.218 89 A C 2.176 179.694 177.584 -0.109 0.000 1.181 89 A CA 1.952 53.908 52.037 -0.135 0.000 0.627 89 A CB -0.471 18.431 19.000 -0.162 0.000 0.818 89 A HN 0.514 nan 8.150 nan 0.000 0.445 90 I N -0.952 119.550 120.570 -0.113 0.000 2.500 90 I HA -0.134 4.036 4.170 0.000 0.000 0.252 90 I C 2.330 178.430 176.117 -0.028 0.000 1.142 90 I CA 0.584 61.838 61.300 -0.077 0.000 1.451 90 I CB -0.139 37.825 38.000 -0.060 0.000 1.093 90 I HN 0.401 nan 8.210 nan 0.000 0.430 91 L N 1.022 122.235 121.223 -0.016 0.000 1.989 91 L HA -0.272 4.068 4.340 0.000 0.000 0.211 91 L C 1.961 178.840 176.870 0.016 0.000 1.071 91 L CA 2.111 56.964 54.840 0.022 0.000 0.749 91 L CB -0.883 41.206 42.059 0.050 0.000 0.890 91 L HN 0.171 nan 8.230 nan 0.000 0.431 92 D N -0.112 120.285 120.400 -0.005 0.000 2.123 92 D HA -0.167 4.474 4.640 0.000 0.000 0.196 92 D C 2.212 178.535 176.300 0.039 0.000 0.992 92 D CA 1.592 55.598 54.000 0.010 0.000 0.833 92 D CB -0.278 40.519 40.800 -0.006 0.000 0.954 92 D HN 0.526 nan 8.370 nan 0.000 0.455 93 A N 0.875 123.720 122.820 0.042 0.000 1.892 93 A HA -0.193 4.128 4.320 0.000 0.000 0.218 93 A C 2.426 180.061 177.584 0.085 0.000 1.188 93 A CA 1.289 53.378 52.037 0.087 0.000 0.631 93 A CB -0.952 18.029 19.000 -0.032 0.000 0.822 93 A HN 0.261 nan 8.150 nan 0.000 0.447 94 L N -0.723 120.526 121.223 0.043 0.000 2.131 94 L HA -0.197 4.143 4.340 0.000 0.000 0.210 94 L C 2.125 179.021 176.870 0.043 0.000 1.092 94 L CA 1.532 56.397 54.840 0.041 0.000 0.759 94 L CB -0.644 41.431 42.059 0.027 0.000 0.903 94 L HN 0.499 nan 8.230 nan 0.000 0.435 95 N N -0.854 117.871 118.700 0.042 0.000 2.453 95 N HA -0.143 4.597 4.740 0.000 0.000 0.183 95 N C 1.674 177.204 175.510 0.034 0.000 1.041 95 N CA 1.299 54.371 53.050 0.036 0.000 0.900 95 N CB 0.037 38.544 38.487 0.032 0.000 0.961 95 N HN 0.424 nan 8.380 nan 0.000 0.443 96 T N -2.406 112.175 114.554 0.045 0.000 3.085 96 T HA 0.024 4.374 4.350 0.000 0.000 0.263 96 T C 0.886 175.605 174.700 0.031 0.000 1.127 96 T CA 0.222 62.341 62.100 0.031 0.000 1.103 96 T CB -0.455 68.429 68.868 0.026 0.000 0.921 96 T HN 0.089 nan 8.240 nan 0.000 0.510 97 C N 3.535 122.861 119.300 0.043 0.000 2.484 97 C HA 0.361 4.821 4.460 0.000 0.000 0.494 97 C C 0.471 175.479 174.990 0.030 0.000 1.052 97 C CA -1.547 57.495 59.018 0.041 0.000 1.307 97 C CB -2.081 25.688 27.740 0.048 0.000 1.464 97 C HN 0.480 nan 8.230 nan 0.000 0.564 98 D N 1.200 121.614 120.400 0.024 0.000 2.426 98 D HA 0.294 4.934 4.640 0.000 0.000 0.261 98 D C 1.414 177.726 176.300 0.020 0.000 1.245 98 D CA 2.014 56.025 54.000 0.019 0.000 0.917 98 D CB 0.215 41.024 40.800 0.014 0.000 1.123 98 D HN 0.853 nan 8.370 nan 0.000 0.508 99 G N 3.086 111.897 108.800 0.019 0.000 2.184 99 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 99 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 99 G C 0.325 175.237 174.900 0.020 0.000 0.975 99 G CA 0.366 45.477 45.100 0.018 0.000 0.642 99 G HN 0.585 nan 8.290 nan 0.000 0.536 100 L N 2.749 123.987 121.223 0.025 0.000 2.360 100 L HA 0.568 4.908 4.340 0.000 0.000 0.276 100 L C -1.634 175.250 176.870 0.023 0.000 1.121 100 L CA -2.149 52.709 54.840 0.028 0.000 0.845 100 L CB 0.338 42.419 42.059 0.037 0.000 1.143 100 L HN -0.049 nan 8.230 nan 0.000 0.452 101 P HA 0.097 nan 4.420 nan 0.000 0.263 101 P C -1.218 176.090 177.300 0.013 0.000 1.195 101 P CA 0.075 63.184 63.100 0.014 0.000 0.762 101 P CB 0.665 32.372 31.700 0.011 0.000 0.799 102 V N 4.771 124.689 119.914 0.008 0.000 2.638 102 V HA 0.355 4.475 4.120 0.000 0.000 0.306 102 V C -0.082 176.007 176.094 -0.009 0.000 1.052 102 V CA -0.675 61.625 62.300 0.001 0.000 0.885 102 V CB 2.495 34.320 31.823 0.003 0.000 0.999 102 V HN 0.213 nan 8.190 nan 0.000 0.424 103 V N 3.693 123.594 119.914 -0.020 0.000 2.487 103 V HA 0.441 4.561 4.120 0.000 0.000 0.298 103 V C -0.118 175.931 176.094 -0.075 0.000 1.028 103 V CA -0.646 61.633 62.300 -0.034 0.000 0.860 103 V CB 1.856 33.666 31.823 -0.021 0.000 0.991 103 V HN 0.956 nan 8.190 nan 0.000 0.427 104 E N 3.710 123.851 120.200 -0.100 0.000 2.200 104 E HA 0.597 4.947 4.350 0.000 0.000 0.283 104 E C -1.494 174.930 176.600 -0.294 0.000 1.015 104 E CA -0.329 55.960 56.400 -0.186 0.000 0.819 104 E CB 1.644 31.246 29.700 -0.163 0.000 1.081 104 E HN 0.500 nan 8.360 nan 0.000 0.397 105 V N 5.294 124.944 119.914 -0.441 0.000 2.656 105 V HA 0.327 4.447 4.120 0.000 0.000 0.307 105 V C -0.771 174.942 176.094 -0.635 0.000 1.051 105 V CA -0.874 61.135 62.300 -0.485 0.000 0.893 105 V CB 1.858 33.320 31.823 -0.601 0.000 0.999 105 V HN 0.697 nan 8.190 nan 0.000 0.426 106 H N 4.426 123.433 119.070 -0.105 0.000 2.609 106 H HA 0.497 5.053 4.556 -0.000 0.000 0.344 106 H C 0.716 176.047 175.328 0.005 0.000 1.040 106 H CA -0.557 55.471 56.048 -0.033 0.000 1.216 106 H CB 2.400 32.163 29.762 0.000 0.000 1.529 106 H HN 0.496 nan 8.280 nan 0.000 0.519 107 I N 1.289 121.967 120.570 0.180 0.000 2.179 107 I HA -0.199 3.971 4.170 0.000 0.000 0.242 107 I C 1.338 177.550 176.117 0.158 0.000 1.088 107 I CA 1.104 62.520 61.300 0.193 0.000 1.357 107 I CB 0.056 38.247 38.000 0.318 0.000 1.051 107 I HN 0.407 nan 8.210 nan 0.000 0.409 108 S N 0.934 116.734 115.700 0.167 0.000 2.632 108 S HA 0.164 4.634 4.470 0.000 0.000 0.271 108 S C 0.110 174.726 174.600 0.027 0.000 1.260 108 S CA -0.759 57.456 58.200 0.025 0.000 1.010 108 S CB 1.252 64.379 63.200 -0.122 0.000 0.965 108 S HN 0.216 nan 8.310 nan 0.000 0.534 109 N N 1.826 120.519 118.700 -0.012 0.000 2.508 109 N HA 0.087 4.827 4.740 0.000 0.000 0.253 109 N C 1.243 176.693 175.510 -0.101 0.000 1.145 109 N CA -0.713 52.333 53.050 -0.007 0.000 0.973 109 N CB -0.519 37.984 38.487 0.028 0.000 1.305 109 N HN 0.786 nan 8.380 nan 0.000 0.506 110 I N 0.444 120.878 120.570 -0.226 0.000 2.315 110 I HA -0.258 3.912 4.170 0.000 0.000 0.251 110 I C 0.940 176.820 176.117 -0.395 0.000 1.125 110 I CA 1.344 62.436 61.300 -0.347 0.000 1.392 110 I CB -0.350 37.379 38.000 -0.452 0.000 1.065 110 I HN 0.369 nan 8.210 nan 0.000 0.424 111 H N 1.307 120.293 119.070 -0.140 0.000 2.546 111 H HA 0.022 4.578 4.556 -0.000 0.000 0.277 111 H C 1.448 176.613 175.328 -0.270 0.000 1.004 111 H CA 1.011 56.859 56.048 -0.333 0.000 1.231 111 H CB -0.134 29.480 29.762 -0.247 0.000 1.382 111 H HN 0.671 nan 8.280 nan 0.000 0.580 112 Q N 0.245 120.010 119.800 -0.058 0.000 2.319 112 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 112 Q C 0.808 176.801 176.000 -0.011 0.000 0.896 112 Q CA -0.060 55.725 55.803 -0.029 0.000 0.942 112 Q CB 0.951 29.672 28.738 -0.029 0.000 1.083 112 Q HN 0.356 nan 8.270 nan 0.000 0.510 113 R N 0.417 120.910 120.500 -0.011 0.000 2.751 113 R HA 0.249 4.590 4.340 0.000 0.000 0.217 113 R C -0.238 176.004 176.300 -0.097 0.000 1.436 113 R CA -0.777 55.273 56.100 -0.084 0.000 1.006 113 R CB 0.356 30.555 30.300 -0.170 0.000 2.065 113 R HN -0.032 nan 8.270 nan 0.000 0.525 114 E N 1.352 121.346 120.200 -0.344 0.000 2.404 114 E HA 0.026 4.376 4.350 0.000 0.000 0.261 114 E C -1.909 174.219 176.600 -0.786 0.000 1.074 114 E CA -1.148 54.965 56.400 -0.478 0.000 0.917 114 E CB 0.195 29.508 29.700 -0.647 0.000 0.965 114 E HN 0.234 nan 8.360 nan 0.000 0.433 115 P HA -0.131 nan 4.420 nan 0.000 0.220 115 P C 0.626 177.520 177.300 -0.678 0.000 1.148 115 P CA 0.880 63.351 63.100 -1.048 0.000 0.803 115 P CB 0.003 31.462 31.700 -0.402 0.000 0.782 116 F N -1.009 118.718 119.950 -0.372 0.000 2.604 116 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 116 F C 1.514 177.061 175.800 -0.423 0.000 1.131 116 F CA 0.525 58.361 58.000 -0.274 0.000 1.457 116 F CB -1.144 37.743 39.000 -0.188 0.000 1.095 116 F HN -0.222 nan 8.300 nan 0.000 0.574 117 R N -0.331 119.610 120.500 -0.931 0.000 2.317 117 R HA 0.100 4.440 4.340 0.000 0.000 0.208 117 R C 1.258 177.354 176.300 -0.340 0.000 0.914 117 R CA 0.449 55.980 56.100 -0.949 0.000 1.060 117 R CB -0.640 29.183 30.300 -0.796 0.000 1.015 117 R HN 0.543 nan 8.270 nan 0.000 0.498 118 H N -1.036 117.882 119.070 -0.252 0.000 2.502 118 H HA -0.002 4.554 4.556 -0.000 0.000 0.283 118 H C 0.596 175.944 175.328 0.033 0.000 1.015 118 H CA 0.306 56.293 56.048 -0.101 0.000 1.298 118 H CB 0.282 30.037 29.762 -0.013 0.000 1.411 118 H HN 0.135 nan 8.280 nan 0.000 0.556 119 H N 0.467 119.596 119.070 0.099 0.000 2.472 119 H HA 0.315 4.871 4.556 -0.000 0.000 0.338 119 H C -0.999 174.400 175.328 0.118 0.000 1.133 119 H CA -0.428 55.659 56.048 0.066 0.000 1.216 119 H CB 2.012 31.753 29.762 -0.034 0.000 1.497 119 H HN 0.040 nan 8.280 nan 0.000 0.500 120 S N 4.129 119.436 115.700 -0.655 0.000 2.561 120 S HA 0.195 4.666 4.470 0.000 0.000 0.303 120 S C 0.132 174.296 174.600 -0.727 0.000 1.110 120 S CA -0.642 57.254 58.200 -0.507 0.000 1.034 120 S CB 0.621 63.744 63.200 -0.129 0.000 1.010 120 S HN 0.632 nan 8.310 nan 0.000 0.482 121 Y N 3.249 123.361 120.300 -0.314 0.000 2.242 121 Y HA -0.107 4.444 4.550 0.000 0.000 0.291 121 Y C 2.417 178.286 175.900 -0.051 0.000 1.137 121 Y CA 1.367 59.416 58.100 -0.086 0.000 1.181 121 Y CB -0.244 38.245 38.460 0.048 0.000 0.989 121 Y HN 0.583 nan 8.280 nan 0.000 0.527 122 V N -0.092 119.876 119.914 0.090 0.000 2.332 122 V HA -0.339 3.781 4.120 0.000 0.000 0.248 122 V C 2.389 178.502 176.094 0.031 0.000 1.055 122 V CA 2.132 64.463 62.300 0.053 0.000 1.038 122 V CB -1.104 30.736 31.823 0.028 0.000 0.651 122 V HN 0.603 nan 8.190 nan 0.000 0.450 123 S N 1.385 117.091 115.700 0.009 0.000 2.465 123 S HA -0.296 4.174 4.470 0.000 0.000 0.241 123 S C 1.824 176.443 174.600 0.030 0.000 1.000 123 S CA 1.626 59.837 58.200 0.018 0.000 0.964 123 S CB -0.583 62.630 63.200 0.022 0.000 0.763 123 S HN 0.871 nan 8.310 nan 0.000 0.512 124 Q N 0.055 119.883 119.800 0.047 0.000 2.435 124 Q HA 0.139 4.479 4.340 0.000 0.000 0.207 124 Q C 1.984 178.018 176.000 0.057 0.000 0.956 124 Q CA 0.815 56.658 55.803 0.066 0.000 0.917 124 Q CB -0.183 28.617 28.738 0.103 0.000 0.997 124 Q HN 0.543 nan 8.270 nan 0.000 0.497 125 R N 1.315 121.845 120.500 0.050 0.000 2.257 125 R HA 0.305 4.645 4.340 0.000 0.000 0.195 125 R C 0.158 176.474 176.300 0.027 0.000 0.921 125 R CA 0.760 56.884 56.100 0.040 0.000 1.069 125 R CB -0.241 30.084 30.300 0.042 0.000 1.115 125 R HN 0.175 nan 8.270 nan 0.000 0.571 126 A N 1.717 124.549 122.820 0.021 0.000 2.565 126 A HA 0.009 4.329 4.320 0.000 0.000 0.237 126 A C 0.287 177.876 177.584 0.010 0.000 1.053 126 A CA 0.471 52.513 52.037 0.008 0.000 0.755 126 A CB 0.049 19.047 19.000 -0.004 0.000 0.980 126 A HN 0.501 nan 8.150 nan 0.000 0.506 127 D N 2.002 122.406 120.400 0.006 0.000 2.097 127 D HA -0.034 4.607 4.640 0.000 0.000 0.195 127 D C 1.071 177.373 176.300 0.004 0.000 0.989 127 D CA 2.032 56.035 54.000 0.006 0.000 0.827 127 D CB 0.049 40.851 40.800 0.004 0.000 0.966 127 D HN 0.685 nan 8.370 nan 0.000 0.456 128 G N -0.533 108.267 108.800 -0.000 0.000 2.533 128 G HA2 0.519 4.479 3.960 0.000 0.000 0.304 128 G HA3 0.519 4.479 3.960 0.000 0.000 0.304 128 G C -1.273 173.626 174.900 -0.003 0.000 1.263 128 G CA -0.375 44.725 45.100 -0.000 0.000 0.964 128 G HN -0.021 nan 8.290 nan 0.000 0.479 129 V N 0.642 120.561 119.914 0.010 0.000 2.567 129 V HA 0.443 4.563 4.120 0.000 0.000 0.298 129 V C -0.527 175.592 176.094 0.042 0.000 1.047 129 V CA -0.690 61.620 62.300 0.017 0.000 0.880 129 V CB 1.501 33.360 31.823 0.059 0.000 1.009 129 V HN 0.597 nan 8.190 nan 0.000 0.429 130 V N 3.596 123.525 119.914 0.025 0.000 2.459 130 V HA 0.924 5.044 4.120 0.000 0.000 0.295 130 V C 0.272 176.418 176.094 0.088 0.000 1.029 130 V CA -0.281 62.062 62.300 0.072 0.000 0.874 130 V CB 1.726 33.606 31.823 0.095 0.000 0.985 130 V HN 1.053 nan 8.190 nan 0.000 0.438 131 A N 3.040 125.948 122.820 0.147 0.000 2.422 131 A HA 0.778 5.098 4.320 0.000 0.000 0.302 131 A C 0.711 178.378 177.584 0.139 0.000 1.041 131 A CA 0.004 52.146 52.037 0.175 0.000 0.708 131 A CB 1.568 20.705 19.000 0.228 0.000 1.257 131 A HN 2.014 nan 8.150 nan 0.000 0.414 132 G N -0.109 108.759 108.800 0.115 0.000 2.148 132 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 132 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 132 G C 0.643 175.596 174.900 0.088 0.000 0.981 132 G CA 0.471 45.622 45.100 0.085 0.000 0.670 132 G HN 1.284 nan 8.290 nan 0.000 0.528 133 C N 1.167 120.526 119.300 0.098 0.000 2.614 133 C HA 0.620 5.080 4.460 0.000 0.000 0.299 133 C C 2.021 177.028 174.990 0.028 0.000 1.293 133 C CA 0.289 59.363 59.018 0.092 0.000 1.713 133 C CB -1.460 26.389 27.740 0.183 0.000 1.890 133 C HN 1.946 nan 8.230 nan 0.000 0.602 134 G N 1.387 110.220 108.800 0.056 0.000 2.562 134 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 134 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 134 G C 0.707 175.669 174.900 0.102 0.000 1.269 134 G CA 0.470 45.612 45.100 0.069 0.000 0.919 134 G HN 0.952 nan 8.290 nan 0.000 0.574 135 V N -1.806 118.177 119.914 0.114 0.000 2.970 135 V HA 0.082 4.202 4.120 0.000 0.000 0.260 135 V C 2.427 178.586 176.094 0.108 0.000 1.100 135 V CA 2.728 65.146 62.300 0.198 0.000 1.122 135 V CB -0.345 31.532 31.823 0.090 0.000 0.721 135 V HN 0.849 nan 8.190 nan 0.000 0.483 136 Q N 1.394 121.150 119.800 -0.074 0.000 2.291 136 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 136 Q C 2.120 177.771 176.000 -0.583 0.000 0.976 136 Q CA 1.665 57.274 55.803 -0.322 0.000 0.875 136 Q CB -0.530 27.980 28.738 -0.380 0.000 0.927 136 Q HN 0.731 nan 8.270 nan 0.000 0.450 137 G N -0.499 108.106 108.800 -0.324 0.000 2.448 137 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 137 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 137 G C 0.728 175.560 174.900 -0.113 0.000 1.127 137 G CA 0.641 45.613 45.100 -0.214 0.000 0.766 137 G HN 0.414 nan 8.290 nan 0.000 0.552 138 Y N 0.211 120.456 120.300 -0.092 0.000 2.314 138 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 138 Y C 2.915 178.811 175.900 -0.007 0.000 1.129 138 Y CA 0.588 58.679 58.100 -0.014 0.000 1.201 138 Y CB -0.138 38.341 38.460 0.031 0.000 0.999 138 Y HN 0.059 nan 8.280 nan 0.000 0.541 139 V N -0.519 119.441 119.914 0.077 0.000 2.358 139 V HA -0.298 3.822 4.120 0.000 0.000 0.246 139 V C 2.064 178.261 176.094 0.171 0.000 1.047 139 V CA 1.649 63.990 62.300 0.069 0.000 1.035 139 V CB -0.841 30.973 31.823 -0.015 0.000 0.658 139 V HN 0.397 nan 8.190 nan 0.000 0.452 140 F N 0.982 120.973 119.950 0.068 0.000 2.091 140 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 140 F C 2.546 178.354 175.800 0.013 0.000 1.103 140 F CA 1.045 59.065 58.000 0.033 0.000 1.228 140 F CB -0.886 38.127 39.000 0.021 0.000 0.984 140 F HN 0.310 nan 8.300 nan 0.000 0.477 141 G N 0.318 109.226 108.800 0.181 0.000 2.491 141 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 141 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 141 G C 1.652 176.597 174.900 0.075 0.000 1.180 141 G CA 1.295 46.446 45.100 0.085 0.000 0.774 141 G HN 0.220 nan 8.290 nan 0.000 0.562 142 V N 0.866 120.841 119.914 0.101 0.000 2.287 142 V HA -0.215 3.905 4.120 0.000 0.000 0.248 142 V C 2.709 178.808 176.094 0.008 0.000 1.053 142 V CA 2.407 64.750 62.300 0.072 0.000 1.027 142 V CB -0.627 31.260 31.823 0.108 0.000 0.646 142 V HN 0.505 nan 8.190 nan 0.000 0.447 143 E N -0.283 119.943 120.200 0.043 0.000 2.118 143 E HA -0.284 4.066 4.350 0.000 0.000 0.195 143 E C 2.400 178.955 176.600 -0.076 0.000 0.992 143 E CA 1.361 57.738 56.400 -0.039 0.000 0.804 143 E CB -0.182 29.574 29.700 0.092 0.000 0.741 143 E HN 0.319 nan 8.360 nan 0.000 0.458 144 R N 0.893 121.387 120.500 -0.011 0.000 2.090 144 R HA -0.076 4.264 4.340 0.000 0.000 0.228 144 R C 1.980 178.259 176.300 -0.034 0.000 1.110 144 R CA 1.003 57.092 56.100 -0.020 0.000 0.973 144 R CB -0.280 30.021 30.300 0.003 0.000 0.869 144 R HN 0.113 nan 8.270 nan 0.000 0.440 145 I N 0.696 121.250 120.570 -0.028 0.000 2.315 145 I HA -0.111 4.059 4.170 0.000 0.000 0.248 145 I C 2.184 178.267 176.117 -0.057 0.000 1.117 145 I CA 1.408 62.693 61.300 -0.025 0.000 1.404 145 I CB -1.557 36.442 38.000 -0.001 0.000 1.071 145 I HN 0.237 nan 8.210 nan 0.000 0.419 146 A N 1.170 123.915 122.820 -0.125 0.000 1.865 146 A HA -0.201 4.119 4.320 0.000 0.000 0.217 146 A C 2.590 180.098 177.584 -0.128 0.000 1.191 146 A CA 2.421 54.338 52.037 -0.200 0.000 0.623 146 A CB -0.921 17.725 19.000 -0.590 0.000 0.826 146 A HN 0.414 nan 8.150 nan 0.000 0.444 147 A N -0.586 122.165 122.820 -0.115 0.000 1.933 147 A HA -0.017 4.303 4.320 0.000 0.000 0.218 147 A C 2.167 179.734 177.584 -0.028 0.000 1.175 147 A CA 1.555 53.560 52.037 -0.053 0.000 0.628 147 A CB -0.554 18.421 19.000 -0.041 0.000 0.814 147 A HN 0.486 nan 8.150 nan 0.000 0.444 148 L N -1.234 119.973 121.223 -0.026 0.000 2.179 148 L HA -0.051 4.289 4.340 0.000 0.000 0.208 148 L C 2.882 179.749 176.870 -0.005 0.000 1.096 148 L CA 0.838 55.671 54.840 -0.011 0.000 0.779 148 L CB -0.360 41.695 42.059 -0.007 0.000 0.922 148 L HN 0.408 nan 8.230 nan 0.000 0.443 149 A N 0.039 122.854 122.820 -0.008 0.000 2.072 149 A HA 0.196 4.516 4.320 0.000 0.000 0.216 149 A C 1.438 179.024 177.584 0.004 0.000 1.156 149 A CA 0.779 52.817 52.037 0.002 0.000 0.701 149 A CB -0.662 18.341 19.000 0.005 0.000 0.816 149 A HN 0.342 nan 8.150 nan 0.000 0.458 150 G N 0.000 108.800 108.800 -0.000 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.106 45.100 0.010 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925