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_E 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 0.000 176.308 176.300 0.013 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 0.013 0.000 0.687 3 S N 1.260 116.965 115.700 0.009 0.000 2.614 3 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 3 S C 1.381 175.988 174.600 0.011 0.000 1.303 3 S CA -0.585 57.622 58.200 0.011 0.000 1.000 3 S CB 0.890 64.097 63.200 0.011 0.000 0.935 3 S HN 0.500 nan 8.310 nan 0.000 0.551 4 L N 1.715 122.948 121.223 0.018 0.000 2.127 4 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 4 L C 2.829 179.710 176.870 0.018 0.000 1.089 4 L CA 2.216 57.069 54.840 0.023 0.000 0.757 4 L CB -1.276 40.805 42.059 0.036 0.000 0.899 4 L HN 0.979 nan 8.230 nan 0.000 0.434 5 A N -1.042 121.788 122.820 0.017 0.000 2.015 5 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 5 A C 2.085 179.668 177.584 -0.002 0.000 1.163 5 A CA 1.851 53.894 52.037 0.010 0.000 0.646 5 A CB -0.697 18.310 19.000 0.012 0.000 0.806 5 A HN 0.599 nan 8.150 nan 0.000 0.448 6 N N -0.830 117.867 118.700 -0.006 0.000 2.250 6 N HA 0.269 5.009 4.740 -0.000 0.000 0.181 6 N C 0.377 175.864 175.510 -0.039 0.000 1.017 6 N CA 0.607 53.646 53.050 -0.018 0.000 0.866 6 N CB 0.033 38.512 38.487 -0.014 0.000 0.985 6 N HN 0.481 nan 8.380 nan 0.000 0.429 7 A N 0.427 123.219 122.820 -0.046 0.000 2.572 7 A HA 0.523 4.843 4.320 -0.000 0.000 0.295 7 A C -2.738 174.798 177.584 -0.079 0.000 1.072 7 A CA -1.315 50.663 52.037 -0.098 0.000 0.691 7 A CB 1.229 20.157 19.000 -0.121 0.000 1.291 7 A HN -0.168 nan 8.150 nan 0.000 0.404 8 P HA 0.350 nan 4.420 nan 0.000 0.272 8 P C -0.553 176.791 177.300 0.074 0.000 1.223 8 P CA 0.036 63.119 63.100 -0.028 0.000 0.784 8 P CB 0.362 32.043 31.700 -0.033 0.000 0.923 9 I N 1.933 122.568 120.570 0.110 0.000 2.452 9 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 9 I C 1.109 177.335 176.117 0.181 0.000 1.079 9 I CA -0.377 61.005 61.300 0.138 0.000 1.387 9 I CB 0.221 38.279 38.000 0.097 0.000 1.404 9 I HN 0.271 nan 8.210 nan 0.000 0.522 10 M N 8.391 128.089 119.600 0.163 0.000 2.188 10 M HA 0.299 4.779 4.480 -0.000 0.000 0.354 10 M C -0.725 175.569 176.300 -0.010 0.000 1.342 10 M CA 0.435 55.737 55.300 0.003 0.000 1.117 10 M CB 0.128 32.578 32.600 -0.251 0.000 1.670 10 M HN 0.299 nan 8.290 nan 0.000 0.466 11 I N 7.874 128.425 120.570 -0.032 0.000 2.390 11 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 11 I C -0.987 174.988 176.117 -0.238 0.000 1.016 11 I CA -0.323 60.935 61.300 -0.070 0.000 1.151 11 I CB 0.250 38.265 38.000 0.025 0.000 1.293 11 I HN 0.678 nan 8.210 nan 0.000 0.458 12 L N 6.550 127.686 121.223 -0.146 0.000 2.329 12 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 12 L C -0.093 176.719 176.870 -0.096 0.000 1.014 12 L CA -0.533 54.251 54.840 -0.094 0.000 0.814 12 L CB 1.832 43.907 42.059 0.026 0.000 1.257 12 L HN 0.516 nan 8.230 nan 0.000 0.424 13 N N 1.571 120.226 118.700 -0.075 0.000 2.352 13 N HA 0.362 5.102 4.740 -0.000 0.000 0.291 13 N C -0.205 175.318 175.510 0.021 0.000 1.040 13 N CA -0.336 52.690 53.050 -0.041 0.000 0.864 13 N CB 2.755 41.184 38.487 -0.097 0.000 1.440 13 N HN 0.766 nan 8.380 nan 0.000 0.483 14 G N 1.539 110.345 108.800 0.009 0.000 2.489 14 G HA2 0.301 4.261 3.960 -0.000 0.000 0.271 14 G HA3 0.301 4.261 3.960 -0.000 0.000 0.271 14 G C -2.433 172.428 174.900 -0.064 0.000 1.427 14 G CA -0.756 44.344 45.100 0.002 0.000 1.057 14 G HN 0.275 nan 8.290 nan 0.000 0.532 15 P HA 0.047 nan 4.420 nan 0.000 0.269 15 P C -0.241 176.970 177.300 -0.148 0.000 1.209 15 P CA 0.137 63.104 63.100 -0.222 0.000 0.776 15 P CB 0.909 32.329 31.700 -0.467 0.000 0.876 16 N N 0.013 118.647 118.700 -0.109 0.000 2.961 16 N HA -0.166 4.574 4.740 -0.000 0.000 0.223 16 N C 1.108 176.591 175.510 -0.046 0.000 0.866 16 N CA 0.988 53.991 53.050 -0.078 0.000 1.030 16 N CB -1.754 36.679 38.487 -0.089 0.000 1.037 16 N HN 0.421 nan 8.380 nan 0.000 0.608 17 L N 1.859 123.067 121.223 -0.026 0.000 2.362 17 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 17 L C 2.073 178.956 176.870 0.022 0.000 1.134 17 L CA 1.174 56.019 54.840 0.009 0.000 0.807 17 L CB -0.434 41.646 42.059 0.035 0.000 0.927 17 L HN 0.348 nan 8.230 nan 0.000 0.447 18 N N 0.788 119.498 118.700 0.017 0.000 2.443 18 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 18 N C 1.381 176.898 175.510 0.013 0.000 1.037 18 N CA 1.077 54.145 53.050 0.029 0.000 0.896 18 N CB -0.177 38.327 38.487 0.028 0.000 0.959 18 N HN 0.433 nan 8.380 nan 0.000 0.442 19 L N 0.464 121.682 121.223 -0.007 0.000 2.653 19 L HA 0.265 4.605 4.340 -0.000 0.000 0.231 19 L C 0.310 177.167 176.870 -0.021 0.000 1.153 19 L CA -0.619 54.210 54.840 -0.019 0.000 0.933 19 L CB -0.083 41.952 42.059 -0.040 0.000 1.175 19 L HN 0.047 nan 8.230 nan 0.000 0.473 20 L N 1.120 122.340 121.223 -0.005 0.000 2.540 20 L HA 0.179 4.519 4.340 -0.000 0.000 0.276 20 L C 1.334 178.211 176.870 0.011 0.000 1.212 20 L CA 1.380 56.222 54.840 0.005 0.000 0.893 20 L CB 0.444 42.520 42.059 0.027 0.000 1.138 20 L HN 0.356 nan 8.230 nan 0.000 0.491 21 G N 2.963 111.778 108.800 0.025 0.000 2.184 21 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 21 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 21 G C 0.729 175.647 174.900 0.031 0.000 0.975 21 G CA 0.695 45.818 45.100 0.039 0.000 0.642 21 G HN 0.668 nan 8.290 nan 0.000 0.536 22 Q N -1.024 118.783 119.800 0.013 0.000 2.219 22 Q HA 0.329 4.669 4.340 -0.000 0.000 0.209 22 Q C 2.195 178.203 176.000 0.013 0.000 0.854 22 Q CA -0.316 55.493 55.803 0.011 0.000 0.960 22 Q CB 0.624 29.362 28.738 0.000 0.000 1.116 22 Q HN 0.566 nan 8.270 nan 0.000 0.500 23 R N 0.692 121.204 120.500 0.020 0.000 1.741 23 R HA 0.165 4.505 4.340 -0.000 0.000 0.135 23 R C 0.736 177.095 176.300 0.099 0.000 2.034 23 R CA 0.955 57.070 56.100 0.024 0.000 1.732 23 R CB -0.025 30.230 30.300 -0.076 0.000 1.201 23 R HN 0.004 nan 8.270 nan 0.000 0.485 24 Q N 2.198 122.133 119.800 0.225 0.000 2.563 24 Q HA 0.293 4.633 4.340 -0.000 0.000 0.232 24 Q C -2.480 173.611 176.000 0.150 0.000 1.106 24 Q CA -2.092 53.829 55.803 0.197 0.000 0.913 24 Q CB 0.747 29.629 28.738 0.240 0.000 1.175 24 Q HN 0.203 nan 8.270 nan 0.000 0.540 25 P HA 0.328 nan 4.420 nan 0.000 0.252 25 P C 0.476 177.796 177.300 0.033 0.000 1.635 25 P CA 1.579 64.716 63.100 0.061 0.000 1.206 25 P CB 0.212 31.938 31.700 0.042 0.000 1.911 26 E N 0.192 120.403 120.200 0.017 0.000 1.828 26 E HA 0.030 4.380 4.350 -0.000 0.000 0.253 26 E C 1.371 177.927 176.600 -0.072 0.000 1.065 26 E CA 0.509 56.898 56.400 -0.018 0.000 1.718 26 E CB -1.125 28.569 29.700 -0.010 0.000 3.776 26 E HN 0.092 nan 8.360 nan 0.000 0.951 27 I N -0.010 120.478 120.570 -0.136 0.000 2.628 27 I HA 0.601 4.771 4.170 -0.000 0.000 0.255 27 I C 1.442 177.211 176.117 -0.581 0.000 1.119 27 I CA 0.941 62.025 61.300 -0.360 0.000 1.448 27 I CB -0.397 37.331 38.000 -0.454 0.000 1.133 27 I HN 0.411 nan 8.210 nan 0.000 0.438 28 Y N 0.768 121.075 120.300 0.012 0.000 2.453 28 Y HA 0.673 5.223 4.550 -0.000 0.000 0.326 28 Y C 1.286 177.193 175.900 0.013 0.000 1.186 28 Y CA -0.958 57.151 58.100 0.015 0.000 1.200 28 Y CB 0.610 39.080 38.460 0.016 0.000 1.247 28 Y HN 0.290 nan 8.280 nan 0.000 0.482 29 G N -0.137 108.760 108.800 0.162 0.000 2.518 29 G HA2 0.149 4.109 3.960 -0.000 0.000 0.284 29 G HA3 0.149 4.109 3.960 -0.000 0.000 0.284 29 G C 0.747 175.692 174.900 0.075 0.000 1.362 29 G CA 0.320 45.473 45.100 0.088 0.000 1.065 29 G HN 0.595 nan 8.290 nan 0.000 0.561 30 S N -1.514 114.212 115.700 0.044 0.000 2.589 30 S HA 0.135 4.605 4.470 -0.000 0.000 0.235 30 S C 0.414 175.024 174.600 0.017 0.000 1.051 30 S CA -0.185 58.033 58.200 0.030 0.000 0.978 30 S CB -0.092 63.119 63.200 0.018 0.000 0.929 30 S HN 0.542 nan 8.310 nan 0.000 0.523 31 D N 3.334 123.742 120.400 0.013 0.000 2.458 31 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 31 D C 0.597 176.893 176.300 -0.007 0.000 1.146 31 D CA 0.694 54.690 54.000 -0.006 0.000 0.877 31 D CB 1.266 42.060 40.800 -0.010 0.000 1.176 31 D HN 0.492 nan 8.370 nan 0.000 0.461 32 T N -0.884 113.655 114.554 -0.025 0.000 2.923 32 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 32 T C 1.187 175.864 174.700 -0.039 0.000 0.995 32 T CA -0.890 61.197 62.100 -0.021 0.000 0.985 32 T CB 1.141 69.996 68.868 -0.023 0.000 1.114 32 T HN 0.093 nan 8.240 nan 0.000 0.548 33 L N 1.083 122.300 121.223 -0.009 0.000 2.131 33 L HA 0.145 4.485 4.340 -0.000 0.000 0.210 33 L C 2.790 179.609 176.870 -0.084 0.000 1.092 33 L CA 2.165 57.021 54.840 0.026 0.000 0.759 33 L CB -1.468 40.662 42.059 0.119 0.000 0.903 33 L HN 0.949 nan 8.230 nan 0.000 0.435 34 A N -0.985 121.778 122.820 -0.094 0.000 1.902 34 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 34 A C 2.013 179.466 177.584 -0.218 0.000 1.181 34 A CA 1.849 53.785 52.037 -0.170 0.000 0.623 34 A CB -0.687 18.252 19.000 -0.102 0.000 0.818 34 A HN 0.479 nan 8.150 nan 0.000 0.443 35 D N -0.191 120.116 120.400 -0.155 0.000 2.123 35 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 35 D C 2.086 178.263 176.300 -0.206 0.000 0.992 35 D CA 1.531 55.443 54.000 -0.147 0.000 0.833 35 D CB -0.351 40.392 40.800 -0.095 0.000 0.954 35 D HN 0.245 nan 8.370 nan 0.000 0.455 36 V N 1.123 120.887 119.914 -0.250 0.000 2.307 36 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 36 V C 2.502 178.306 176.094 -0.484 0.000 1.045 36 V CA 1.741 63.844 62.300 -0.328 0.000 1.024 36 V CB -0.480 31.121 31.823 -0.369 0.000 0.651 36 V HN 0.212 nan 8.190 nan 0.000 0.449 37 E N 0.503 120.192 120.200 -0.852 0.000 2.085 37 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 37 E C 2.203 178.499 176.600 -0.507 0.000 0.994 37 E CA 1.571 57.236 56.400 -1.225 0.000 0.801 37 E CB -0.262 28.553 29.700 -1.475 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 A N 1.067 123.683 122.820 -0.340 0.000 1.902 38 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 38 A C 2.237 179.738 177.584 -0.138 0.000 1.181 38 A CA 1.252 53.172 52.037 -0.195 0.000 0.623 38 A CB -0.701 18.209 19.000 -0.149 0.000 0.818 38 A HN 0.351 nan 8.150 nan 0.000 0.443 39 L N -0.871 120.267 121.223 -0.141 0.000 2.079 39 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 39 L C 2.679 179.523 176.870 -0.044 0.000 1.081 39 L CA 1.399 56.189 54.840 -0.082 0.000 0.752 39 L CB -0.564 41.445 42.059 -0.083 0.000 0.896 39 L HN 0.520 nan 8.230 nan 0.000 0.433 40 C N -1.484 117.780 119.300 -0.060 0.000 2.457 40 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 40 C C 2.777 177.779 174.990 0.021 0.000 1.309 40 C CA 0.101 59.135 59.018 0.027 0.000 1.735 40 C CB -0.345 27.461 27.740 0.110 0.000 1.992 40 C HN 0.329 nan 8.230 nan 0.000 0.493 41 V N 1.531 121.426 119.914 -0.033 0.000 2.332 41 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 41 V C 2.553 178.650 176.094 0.005 0.000 1.055 41 V CA 2.254 64.544 62.300 -0.016 0.000 1.038 41 V CB -0.689 31.103 31.823 -0.051 0.000 0.651 41 V HN 0.597 nan 8.190 nan 0.000 0.450 42 K N 0.188 120.584 120.400 -0.006 0.000 2.057 42 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 42 K C 2.188 178.811 176.600 0.039 0.000 1.050 42 K CA 1.452 57.743 56.287 0.006 0.000 0.935 42 K CB -0.294 32.201 32.500 -0.009 0.000 0.715 42 K HN 0.416 nan 8.250 nan 0.000 0.439 43 A N 1.067 123.924 122.820 0.062 0.000 1.898 43 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 43 A C 2.311 180.005 177.584 0.183 0.000 1.181 43 A CA 1.761 53.871 52.037 0.123 0.000 0.620 43 A CB -0.718 18.357 19.000 0.125 0.000 0.819 43 A HN 0.480 nan 8.150 nan 0.000 0.442 44 A N -0.133 122.765 122.820 0.130 0.000 1.898 44 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 44 A C 2.487 180.148 177.584 0.128 0.000 1.181 44 A CA 1.930 54.047 52.037 0.134 0.000 0.620 44 A CB -0.988 18.065 19.000 0.088 0.000 0.819 44 A HN 1.052 nan 8.150 nan 0.000 0.442 45 A N -0.101 122.764 122.820 0.075 0.000 1.972 45 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 45 A C 2.383 179.977 177.584 0.017 0.000 1.169 45 A CA 1.840 53.901 52.037 0.040 0.000 0.635 45 A CB -0.885 18.124 19.000 0.015 0.000 0.810 45 A HN 1.104 nan 8.150 nan 0.000 0.446 46 A N -1.613 121.208 122.820 0.001 0.000 2.125 46 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 46 A C 1.612 179.006 177.584 -0.316 0.000 1.156 46 A CA 1.321 53.272 52.037 -0.143 0.000 0.671 46 A CB -0.634 18.257 19.000 -0.182 0.000 0.794 46 A HN 0.692 nan 8.150 nan 0.000 0.459 47 H N -1.960 117.123 119.070 0.022 0.000 2.674 47 H HA 0.289 4.845 4.556 0.000 0.000 0.274 47 H C 1.461 176.799 175.328 0.017 0.000 1.121 47 H CA 0.426 56.487 56.048 0.021 0.000 1.132 47 H CB 0.307 30.086 29.762 0.028 0.000 1.606 47 H HN 0.593 nan 8.280 nan 0.000 0.558 48 G N 1.034 109.878 108.800 0.075 0.000 2.148 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 48 G C 0.654 175.587 174.900 0.054 0.000 0.981 48 G CA 0.286 45.416 45.100 0.050 0.000 0.670 48 G HN 0.697 nan 8.290 nan 0.000 0.528 49 G N -1.346 107.499 108.800 0.075 0.000 2.820 49 G HA2 0.950 4.910 3.960 -0.000 0.000 0.291 49 G HA3 0.950 4.910 3.960 -0.000 0.000 0.291 49 G C 0.009 174.937 174.900 0.047 0.000 1.323 49 G CA 0.642 45.777 45.100 0.058 0.000 1.055 49 G HN 1.307 nan 8.290 nan 0.000 0.520 50 T N -3.285 111.292 114.554 0.039 0.000 2.864 50 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 50 T C -0.440 174.292 174.700 0.054 0.000 1.082 50 T CA -0.293 61.828 62.100 0.035 0.000 1.009 50 T CB 1.329 70.206 68.868 0.015 0.000 1.234 50 T HN 1.572 nan 8.240 nan 0.000 0.526 51 V N -1.845 118.106 119.914 0.062 0.000 3.040 51 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 51 V C -1.821 174.337 176.094 0.106 0.000 1.115 51 V CA -0.871 61.489 62.300 0.101 0.000 0.998 51 V CB 2.058 33.961 31.823 0.134 0.000 1.042 51 V HN 1.042 nan 8.190 nan 0.000 0.433 52 D N 2.018 122.501 120.400 0.138 0.000 2.421 52 D HA 0.380 5.020 4.640 -0.000 0.000 0.254 52 D C -1.609 174.748 176.300 0.095 0.000 1.238 52 D CA -0.182 53.884 54.000 0.110 0.000 0.919 52 D CB 1.256 42.164 40.800 0.180 0.000 1.152 52 D HN 0.574 nan 8.370 nan 0.000 0.552 53 F N 3.880 123.791 119.950 -0.065 0.000 2.415 53 F HA 0.560 5.087 4.527 0.000 0.000 0.348 53 F C -0.174 175.552 175.800 -0.122 0.000 1.119 53 F CA -0.306 57.652 58.000 -0.070 0.000 1.069 53 F CB 0.683 39.653 39.000 -0.050 0.000 1.124 53 F HN 0.181 nan 8.300 nan 0.000 0.472 54 R N 4.225 124.532 120.500 -0.322 0.000 2.707 54 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 54 R C -1.644 174.570 176.300 -0.145 0.000 1.011 54 R CA -1.172 54.766 56.100 -0.270 0.000 0.893 54 R CB 2.407 32.286 30.300 -0.702 0.000 1.233 54 R HN 0.523 nan 8.270 nan 0.000 0.464 55 Q N 1.466 121.326 119.800 0.100 0.000 2.359 55 Q HA 0.524 4.864 4.340 -0.000 0.000 0.274 55 Q C -1.716 174.485 176.000 0.335 0.000 1.074 55 Q CA -0.284 55.622 55.803 0.172 0.000 0.810 55 Q CB 2.748 31.542 28.738 0.094 0.000 1.342 55 Q HN 0.631 nan 8.270 nan 0.000 0.427 56 S N 2.461 118.299 115.700 0.230 0.000 2.537 56 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 56 S C -0.527 174.087 174.600 0.024 0.000 1.142 56 S CA -0.502 57.769 58.200 0.119 0.000 0.870 56 S CB 0.951 64.101 63.200 -0.084 0.000 1.112 56 S HN 0.678 nan 8.310 nan 0.000 0.466 57 N N 1.821 120.473 118.700 -0.080 0.000 2.336 57 N HA 0.106 4.846 4.740 -0.000 0.000 0.189 57 N C -0.597 174.775 175.510 -0.229 0.000 1.113 57 N CA 0.336 53.263 53.050 -0.205 0.000 0.858 57 N CB -0.036 38.251 38.487 -0.333 0.000 0.970 57 N HN 0.586 nan 8.380 nan 0.000 0.471 58 H N 0.554 119.662 119.070 0.063 0.000 2.556 58 H HA 0.108 4.664 4.556 -0.000 0.000 0.310 58 H C 0.910 176.162 175.328 -0.126 0.000 1.057 58 H CA -0.241 55.801 56.048 -0.010 0.000 1.264 58 H CB 1.981 31.665 29.762 -0.129 0.000 1.404 58 H HN 0.196 nan 8.280 nan 0.000 0.462 59 E N 3.459 123.532 120.200 -0.212 0.000 2.068 59 E HA -0.202 4.148 4.350 -0.000 0.000 0.207 59 E C 2.045 178.449 176.600 -0.327 0.000 1.032 59 E CA 1.780 57.848 56.400 -0.554 0.000 0.839 59 E CB -0.187 29.084 29.700 -0.716 0.000 0.758 59 E HN 0.893 nan 8.360 nan 0.000 0.457 60 G N 0.146 108.799 108.800 -0.245 0.000 2.448 60 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 60 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 60 G C 1.394 176.112 174.900 -0.305 0.000 1.127 60 G CA 0.880 45.839 45.100 -0.236 0.000 0.766 60 G HN 0.438 nan 8.290 nan 0.000 0.552 61 E N -0.179 119.802 120.200 -0.365 0.000 2.152 61 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 61 E C 2.395 178.495 176.600 -0.832 0.000 0.983 61 E CA 0.198 56.212 56.400 -0.644 0.000 0.818 61 E CB -0.144 29.130 29.700 -0.710 0.000 0.758 61 E HN 0.449 nan 8.360 nan 0.000 0.467 62 L N 0.111 121.026 121.223 -0.513 0.000 2.093 62 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 62 L C 2.437 179.167 176.870 -0.234 0.000 1.085 62 L CA 0.508 55.173 54.840 -0.292 0.000 0.755 62 L CB -0.217 41.766 42.059 -0.126 0.000 0.904 62 L HN 0.098 nan 8.230 nan 0.000 0.435 63 V N -0.175 119.554 119.914 -0.307 0.000 2.295 63 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 63 V C 2.133 177.897 176.094 -0.549 0.000 1.049 63 V CA 1.922 63.986 62.300 -0.394 0.000 1.024 63 V CB -0.499 31.098 31.823 -0.376 0.000 0.648 63 V HN 0.444 nan 8.190 nan 0.000 0.447 64 D N -1.024 119.128 120.400 -0.414 0.000 2.123 64 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 64 D C 1.955 178.254 176.300 -0.002 0.000 0.992 64 D CA 1.259 55.116 54.000 -0.239 0.000 0.833 64 D CB -0.226 40.476 40.800 -0.163 0.000 0.954 64 D HN 0.533 nan 8.370 nan 0.000 0.455 65 W N 0.993 122.208 121.300 -0.142 0.000 2.436 65 W HA 0.115 4.775 4.660 0.000 0.000 0.284 65 W C 2.296 178.735 176.519 -0.133 0.000 1.225 65 W CA -0.203 57.073 57.345 -0.116 0.000 1.271 65 W CB -0.956 28.439 29.460 -0.108 0.000 1.114 65 W HN 0.016 nan 8.180 nan 0.000 0.559 66 I N -0.858 119.744 120.570 0.054 0.000 2.315 66 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 66 I C 2.166 178.338 176.117 0.092 0.000 1.117 66 I CA 1.420 62.729 61.300 0.016 0.000 1.404 66 I CB -0.566 37.416 38.000 -0.030 0.000 1.071 66 I HN 0.039 nan 8.210 nan 0.000 0.419 67 H N -0.231 118.866 119.070 0.046 0.000 2.395 67 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 67 H C 2.200 177.561 175.328 0.054 0.000 1.070 67 H CA 1.054 57.125 56.048 0.039 0.000 1.356 67 H CB 0.146 29.925 29.762 0.030 0.000 1.401 67 H HN 0.347 nan 8.280 nan 0.000 0.524 68 E N 1.158 121.472 120.200 0.190 0.000 2.058 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 68 E C 2.429 179.099 176.600 0.117 0.000 0.997 68 E CA 0.951 57.436 56.400 0.143 0.000 0.801 68 E CB -0.075 29.704 29.700 0.132 0.000 0.746 68 E HN 0.454 nan 8.360 nan 0.000 0.450 69 A N 1.605 124.424 122.820 -0.003 0.000 1.940 69 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 69 A C 2.207 179.863 177.584 0.120 0.000 1.176 69 A CA 1.634 53.650 52.037 -0.035 0.000 0.631 69 A CB -0.672 18.234 19.000 -0.156 0.000 0.814 69 A HN 0.291 nan 8.150 nan 0.000 0.446 70 R N -0.468 120.092 120.500 0.099 0.000 2.127 70 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 70 R C 1.392 177.747 176.300 0.092 0.000 1.134 70 R CA 1.739 57.894 56.100 0.091 0.000 0.975 70 R CB -0.245 30.110 30.300 0.092 0.000 0.865 70 R HN 0.543 nan 8.270 nan 0.000 0.447 71 L N -0.601 120.689 121.223 0.111 0.000 2.609 71 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 71 L C 0.965 177.895 176.870 0.100 0.000 1.087 71 L CA 0.097 54.991 54.840 0.090 0.000 0.874 71 L CB 0.220 42.322 42.059 0.072 0.000 1.114 71 L HN 0.132 nan 8.230 nan 0.000 0.488 72 N N -1.681 117.127 118.700 0.179 0.000 2.159 72 N HA 0.131 4.871 4.740 -0.000 0.000 0.217 72 N C -0.327 175.146 175.510 -0.062 0.000 1.223 72 N CA 0.084 53.198 53.050 0.106 0.000 0.896 72 N CB 0.971 39.535 38.487 0.129 0.000 1.064 72 N HN 0.277 nan 8.380 nan 0.000 0.518 73 H N -0.994 118.086 119.070 0.017 0.000 2.834 73 H HA 0.257 4.813 4.556 0.000 0.000 0.369 73 H C 0.964 176.301 175.328 0.016 0.000 1.174 73 H CA -0.960 55.096 56.048 0.014 0.000 1.165 73 H CB 1.355 31.125 29.762 0.012 0.000 1.820 73 H HN 0.053 nan 8.280 nan 0.000 0.558 74 C N -0.738 118.630 119.300 0.114 0.000 2.696 74 C HA 0.739 5.199 4.460 -0.000 0.000 0.264 74 C C 0.939 175.970 174.990 0.067 0.000 1.288 74 C CA 0.423 59.481 59.018 0.066 0.000 1.717 74 C CB -1.057 26.704 27.740 0.036 0.000 1.893 74 C HN 0.908 nan 8.230 nan 0.000 0.577 75 G N -0.050 108.805 108.800 0.091 0.000 2.368 75 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 75 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 75 G C -1.886 173.049 174.900 0.058 0.000 1.467 75 G CA -0.706 44.432 45.100 0.063 0.000 0.804 75 G HN 0.254 nan 8.290 nan 0.000 0.535 76 I N 0.331 120.919 120.570 0.030 0.000 2.465 76 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 76 I C -0.377 175.742 176.117 0.004 0.000 1.014 76 I CA -1.169 60.136 61.300 0.009 0.000 1.093 76 I CB 2.275 40.273 38.000 -0.004 0.000 1.267 76 I HN 0.221 nan 8.210 nan 0.000 0.431 77 V N 7.195 127.110 119.914 0.002 0.000 2.370 77 V HA 0.489 4.609 4.120 -0.000 0.000 0.283 77 V C -0.283 175.781 176.094 -0.050 0.000 1.023 77 V CA -0.567 61.723 62.300 -0.016 0.000 0.857 77 V CB 1.930 33.769 31.823 0.026 0.000 0.985 77 V HN 0.550 nan 8.190 nan 0.000 0.443 78 I N 4.479 124.992 120.570 -0.094 0.000 2.478 78 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 78 I C -0.814 175.182 176.117 -0.200 0.000 1.042 78 I CA -0.446 60.789 61.300 -0.109 0.000 1.067 78 I CB 1.795 39.755 38.000 -0.067 0.000 1.233 78 I HN 0.628 nan 8.210 nan 0.000 0.431 79 N N 9.210 127.795 118.700 -0.191 0.000 2.699 79 N HA 0.427 5.167 4.740 -0.000 0.000 0.232 79 N C -2.287 173.137 175.510 -0.144 0.000 1.027 79 N CA -2.466 50.431 53.050 -0.256 0.000 0.920 79 N CB 1.386 39.753 38.487 -0.201 0.000 1.148 79 N HN 0.330 nan 8.380 nan 0.000 0.509 80 P HA 0.086 nan 4.420 nan 0.000 0.233 80 P C 0.433 177.713 177.300 -0.033 0.000 1.167 80 P CA 0.691 63.767 63.100 -0.039 0.000 0.770 80 P CB 0.195 31.883 31.700 -0.020 0.000 0.837 81 A N 0.390 123.183 122.820 -0.045 0.000 5.695 81 A HA -0.299 4.021 4.320 -0.000 0.000 0.297 81 A C 2.022 179.571 177.584 -0.058 0.000 1.947 81 A CA 1.557 53.581 52.037 -0.022 0.000 0.717 81 A CB -2.089 16.870 19.000 -0.069 0.000 1.252 81 A HN 0.269 nan 8.150 nan 0.000 0.378 82 A N -2.923 119.840 122.820 -0.095 0.000 1.986 82 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 82 A C 1.768 179.350 177.584 -0.002 0.000 1.171 82 A CA 2.747 54.767 52.037 -0.028 0.000 0.640 82 A CB -0.806 18.139 19.000 -0.091 0.000 0.811 82 A HN 1.267 nan 8.150 nan 0.000 0.451 83 Y N 1.152 121.446 120.300 -0.011 0.000 2.497 83 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 83 Y C 2.758 178.641 175.900 -0.027 0.000 1.137 83 Y CA 0.396 58.491 58.100 -0.008 0.000 1.285 83 Y CB -0.973 37.472 38.460 -0.026 0.000 0.991 83 Y HN 0.339 nan 8.280 nan 0.000 0.556 84 S N -0.716 114.972 115.700 -0.021 0.000 2.383 84 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 84 S C 1.428 175.951 174.600 -0.129 0.000 1.030 84 S CA 1.709 59.827 58.200 -0.136 0.000 1.002 84 S CB -0.455 62.572 63.200 -0.288 0.000 0.829 84 S HN 0.612 nan 8.310 nan 0.000 0.467 85 H N 0.826 120.019 119.070 0.205 0.000 2.548 85 H HA 0.155 4.711 4.556 0.000 0.000 0.268 85 H C 2.107 177.639 175.328 0.340 0.000 0.975 85 H CA 1.572 57.748 56.048 0.213 0.000 1.195 85 H CB -0.271 29.625 29.762 0.224 0.000 1.397 85 H HN 0.664 nan 8.280 nan 0.000 0.572 86 T N -3.653 111.155 114.554 0.424 0.000 2.958 86 T HA 0.128 4.478 4.350 -0.000 0.000 0.256 86 T C 0.930 175.769 174.700 0.231 0.000 0.983 86 T CA -0.242 62.085 62.100 0.378 0.000 0.924 86 T CB 0.053 69.079 68.868 0.264 0.000 1.136 86 T HN 0.005 nan 8.240 nan 0.000 0.506 87 S N 1.609 117.418 115.700 0.183 0.000 2.592 87 S HA 0.434 4.904 4.470 -0.000 0.000 0.305 87 S C 1.150 175.624 174.600 -0.209 0.000 1.118 87 S CA -0.550 57.619 58.200 -0.052 0.000 1.075 87 S CB 0.166 63.320 63.200 -0.076 0.000 1.107 87 S HN 0.273 nan 8.310 nan 0.000 0.503 88 V N 4.571 124.233 119.914 -0.420 0.000 2.626 88 V HA -0.127 3.993 4.120 -0.000 0.000 0.252 88 V C 2.518 178.481 176.094 -0.220 0.000 1.067 88 V CA 2.015 64.029 62.300 -0.477 0.000 1.081 88 V CB -0.927 30.603 31.823 -0.488 0.000 0.686 88 V HN 0.853 nan 8.190 nan 0.000 0.468 89 A N -0.007 122.705 122.820 -0.180 0.000 1.897 89 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 89 A C 2.158 179.676 177.584 -0.109 0.000 1.181 89 A CA 1.500 53.457 52.037 -0.132 0.000 0.620 89 A CB -0.413 18.498 19.000 -0.148 0.000 0.821 89 A HN 0.483 nan 8.150 nan 0.000 0.443 90 I N -0.632 119.867 120.570 -0.117 0.000 2.315 90 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 90 I C 2.404 178.501 176.117 -0.034 0.000 1.117 90 I CA 0.954 62.206 61.300 -0.081 0.000 1.404 90 I CB -0.177 37.783 38.000 -0.067 0.000 1.071 90 I HN 0.425 nan 8.210 nan 0.000 0.419 91 L N 0.861 122.069 121.223 -0.025 0.000 1.994 91 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 91 L C 1.968 178.842 176.870 0.007 0.000 1.071 91 L CA 2.071 56.919 54.840 0.013 0.000 0.745 91 L CB -0.904 41.178 42.059 0.038 0.000 0.892 91 L HN 0.154 nan 8.230 nan 0.000 0.431 92 D N 0.136 120.526 120.400 -0.016 0.000 2.133 92 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 92 D C 2.199 178.520 176.300 0.034 0.000 0.997 92 D CA 1.626 55.628 54.000 0.003 0.000 0.840 92 D CB -0.305 40.489 40.800 -0.011 0.000 0.947 92 D HN 0.543 nan 8.370 nan 0.000 0.452 93 A N 0.720 123.562 122.820 0.036 0.000 1.883 93 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 93 A C 2.413 180.045 177.584 0.080 0.000 1.186 93 A CA 1.115 53.204 52.037 0.088 0.000 0.624 93 A CB -0.881 18.107 19.000 -0.021 0.000 0.822 93 A HN 0.243 nan 8.150 nan 0.000 0.444 94 L N -0.600 120.646 121.223 0.040 0.000 2.131 94 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 94 L C 2.141 179.035 176.870 0.041 0.000 1.092 94 L CA 1.515 56.378 54.840 0.038 0.000 0.759 94 L CB -0.640 41.435 42.059 0.026 0.000 0.903 94 L HN 0.490 nan 8.230 nan 0.000 0.435 95 N N -0.898 117.826 118.700 0.039 0.000 2.381 95 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 95 N C 1.660 177.190 175.510 0.032 0.000 1.025 95 N CA 1.347 54.418 53.050 0.034 0.000 0.888 95 N CB 0.062 38.567 38.487 0.030 0.000 0.965 95 N HN 0.427 nan 8.380 nan 0.000 0.438 96 T N -2.562 112.017 114.554 0.041 0.000 3.085 96 T HA 0.026 4.376 4.350 -0.000 0.000 0.263 96 T C 1.114 175.833 174.700 0.031 0.000 1.127 96 T CA 0.199 62.316 62.100 0.028 0.000 1.103 96 T CB -0.521 68.358 68.868 0.018 0.000 0.921 96 T HN 0.114 nan 8.240 nan 0.000 0.510 97 C N 3.825 123.151 119.300 0.043 0.000 3.506 97 C HA 0.193 4.653 4.460 -0.000 0.000 0.578 97 C C 0.463 175.472 174.990 0.032 0.000 1.153 97 C CA -1.548 57.495 59.018 0.042 0.000 1.248 97 C CB -2.378 25.390 27.740 0.046 0.000 1.532 97 C HN 0.513 nan 8.230 nan 0.000 0.646 98 D N 1.158 121.573 120.400 0.025 0.000 2.520 98 D HA 0.173 4.813 4.640 -0.000 0.000 0.243 98 D C 1.313 177.626 176.300 0.021 0.000 1.160 98 D CA 1.593 55.605 54.000 0.021 0.000 0.877 98 D CB 0.596 41.405 40.800 0.016 0.000 1.150 98 D HN 0.732 nan 8.370 nan 0.000 0.494 99 G N 1.919 110.731 108.800 0.020 0.000 2.184 99 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 99 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 99 G C 0.240 175.153 174.900 0.022 0.000 0.975 99 G CA 0.023 45.135 45.100 0.019 0.000 0.642 99 G HN 0.475 nan 8.290 nan 0.000 0.536 100 L N 2.492 123.731 121.223 0.027 0.000 2.331 100 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 100 L C -1.696 175.190 176.870 0.026 0.000 1.106 100 L CA -2.249 52.609 54.840 0.031 0.000 0.824 100 L CB 0.537 42.620 42.059 0.038 0.000 1.142 100 L HN -0.060 nan 8.230 nan 0.000 0.443 101 P HA 0.199 nan 4.420 nan 0.000 0.271 101 P C -1.336 175.975 177.300 0.018 0.000 1.216 101 P CA -0.091 63.020 63.100 0.018 0.000 0.771 101 P CB 0.994 32.704 31.700 0.015 0.000 0.864 102 V N 4.181 124.103 119.914 0.013 0.000 2.577 102 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 102 V C -0.077 176.017 176.094 0.001 0.000 1.042 102 V CA -0.658 61.646 62.300 0.007 0.000 0.872 102 V CB 2.417 34.245 31.823 0.009 0.000 0.998 102 V HN 0.236 nan 8.190 nan 0.000 0.423 103 V N 3.424 123.333 119.914 -0.009 0.000 2.656 103 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 103 V C -0.279 175.782 176.094 -0.055 0.000 1.051 103 V CA -0.674 61.615 62.300 -0.019 0.000 0.893 103 V CB 2.078 33.896 31.823 -0.009 0.000 0.999 103 V HN 0.963 nan 8.190 nan 0.000 0.426 104 E N 2.851 123.013 120.200 -0.062 0.000 2.191 104 E HA 0.684 5.034 4.350 -0.000 0.000 0.278 104 E C -1.768 174.726 176.600 -0.177 0.000 0.972 104 E CA -0.442 55.882 56.400 -0.128 0.000 0.804 104 E CB 2.008 31.665 29.700 -0.072 0.000 1.110 104 E HN 0.478 nan 8.360 nan 0.000 0.394 105 V N 5.076 124.781 119.914 -0.348 0.000 2.588 105 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 105 V C -0.823 174.932 176.094 -0.565 0.000 1.042 105 V CA -0.811 61.252 62.300 -0.395 0.000 0.877 105 V CB 1.765 33.253 31.823 -0.557 0.000 0.996 105 V HN 0.705 nan 8.190 nan 0.000 0.425 106 H N 4.740 123.738 119.070 -0.121 0.000 2.547 106 H HA 0.475 5.031 4.556 0.000 0.000 0.342 106 H C 0.713 176.020 175.328 -0.035 0.000 1.048 106 H CA -0.478 55.527 56.048 -0.071 0.000 1.204 106 H CB 2.573 32.305 29.762 -0.050 0.000 1.493 106 H HN 0.514 nan 8.280 nan 0.000 0.511 107 I N 1.410 122.046 120.570 0.109 0.000 2.252 107 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 107 I C 1.313 177.495 176.117 0.108 0.000 1.102 107 I CA 1.058 62.426 61.300 0.115 0.000 1.385 107 I CB 0.112 38.205 38.000 0.155 0.000 1.064 107 I HN 0.384 nan 8.210 nan 0.000 0.414 108 S N 0.563 116.330 115.700 0.111 0.000 2.654 108 S HA 0.235 4.705 4.470 -0.000 0.000 0.283 108 S C 0.021 174.644 174.600 0.039 0.000 1.180 108 S CA -0.815 57.431 58.200 0.077 0.000 1.021 108 S CB 1.466 64.714 63.200 0.080 0.000 1.018 108 S HN 0.169 nan 8.310 nan 0.000 0.532 109 N N 1.796 120.506 118.700 0.016 0.000 2.508 109 N HA 0.100 4.840 4.740 -0.000 0.000 0.253 109 N C 1.172 176.614 175.510 -0.113 0.000 1.145 109 N CA -0.754 52.286 53.050 -0.016 0.000 0.973 109 N CB -0.438 38.063 38.487 0.024 0.000 1.305 109 N HN 0.773 nan 8.380 nan 0.000 0.506 110 I N 0.225 120.638 120.570 -0.263 0.000 2.657 110 I HA -0.183 3.987 4.170 -0.000 0.000 0.261 110 I C 0.865 176.749 176.117 -0.388 0.000 1.212 110 I CA 1.129 62.219 61.300 -0.349 0.000 1.453 110 I CB -0.290 37.415 38.000 -0.492 0.000 1.092 110 I HN 0.360 nan 8.210 nan 0.000 0.452 111 H N 1.482 120.431 119.070 -0.201 0.000 2.548 111 H HA 0.091 4.647 4.556 -0.000 0.000 0.268 111 H C 1.286 176.411 175.328 -0.338 0.000 0.975 111 H CA 0.780 56.586 56.048 -0.404 0.000 1.195 111 H CB 0.008 29.594 29.762 -0.294 0.000 1.397 111 H HN 0.662 nan 8.280 nan 0.000 0.572 112 Q N 0.440 120.185 119.800 -0.091 0.000 2.282 112 Q HA 0.153 4.493 4.340 -0.000 0.000 0.206 112 Q C 0.686 176.675 176.000 -0.019 0.000 0.878 112 Q CA -0.063 55.713 55.803 -0.044 0.000 0.944 112 Q CB 1.072 29.797 28.738 -0.022 0.000 1.100 112 Q HN 0.335 nan 8.270 nan 0.000 0.509 113 R N 0.743 121.226 120.500 -0.028 0.000 2.601 113 R HA 0.274 4.614 4.340 -0.000 0.000 0.220 113 R C -0.194 176.074 176.300 -0.054 0.000 1.329 113 R CA -0.822 55.244 56.100 -0.057 0.000 1.043 113 R CB 0.364 30.587 30.300 -0.129 0.000 1.807 113 R HN -0.007 nan 8.270 nan 0.000 0.537 114 E N 1.486 121.513 120.200 -0.288 0.000 2.437 114 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 114 E C -1.834 174.380 176.600 -0.643 0.000 1.030 114 E CA -0.709 55.425 56.400 -0.444 0.000 0.934 114 E CB 0.132 29.381 29.700 -0.751 0.000 0.943 114 E HN 0.270 nan 8.360 nan 0.000 0.444 115 P HA -0.198 nan 4.420 nan 0.000 0.217 115 P C 0.816 177.718 177.300 -0.663 0.000 1.148 115 P CA 1.121 63.597 63.100 -1.039 0.000 0.828 115 P CB -0.068 31.349 31.700 -0.472 0.000 0.783 116 F N -0.476 119.277 119.950 -0.329 0.000 2.408 116 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 116 F C 1.609 177.187 175.800 -0.371 0.000 1.090 116 F CA 0.780 58.631 58.000 -0.249 0.000 1.427 116 F CB -1.254 37.651 39.000 -0.158 0.000 1.070 116 F HN -0.202 nan 8.300 nan 0.000 0.549 117 R N -0.305 119.719 120.500 -0.793 0.000 2.300 117 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 117 R C 1.387 177.521 176.300 -0.276 0.000 0.920 117 R CA 0.525 56.097 56.100 -0.878 0.000 1.046 117 R CB -0.633 29.209 30.300 -0.763 0.000 0.984 117 R HN 0.554 nan 8.270 nan 0.000 0.493 118 H N -1.002 117.928 119.070 -0.234 0.000 2.495 118 H HA -0.017 4.539 4.556 0.000 0.000 0.287 118 H C 0.565 175.922 175.328 0.047 0.000 1.033 118 H CA 0.281 56.290 56.048 -0.066 0.000 1.307 118 H CB 0.227 30.000 29.762 0.020 0.000 1.401 118 H HN 0.137 nan 8.280 nan 0.000 0.555 119 H N 0.670 119.792 119.070 0.086 0.000 2.459 119 H HA 0.310 4.866 4.556 0.000 0.000 0.332 119 H C -1.005 174.381 175.328 0.096 0.000 1.094 119 H CA -0.336 55.739 56.048 0.046 0.000 1.224 119 H CB 1.858 31.585 29.762 -0.059 0.000 1.449 119 H HN 0.041 nan 8.280 nan 0.000 0.484 120 S N 4.222 119.523 115.700 -0.664 0.000 2.532 120 S HA 0.203 4.673 4.470 -0.000 0.000 0.299 120 S C 0.018 174.178 174.600 -0.733 0.000 1.105 120 S CA -0.631 57.267 58.200 -0.503 0.000 1.018 120 S CB 0.650 63.760 63.200 -0.150 0.000 1.021 120 S HN 0.592 nan 8.310 nan 0.000 0.483 121 Y N 3.224 123.327 120.300 -0.328 0.000 2.293 121 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 121 Y C 2.368 178.234 175.900 -0.056 0.000 1.137 121 Y CA 1.112 59.153 58.100 -0.099 0.000 1.202 121 Y CB -0.407 38.081 38.460 0.048 0.000 0.990 121 Y HN 0.577 nan 8.280 nan 0.000 0.537 122 V N -0.958 119.005 119.914 0.082 0.000 2.490 122 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 122 V C 2.065 178.181 176.094 0.036 0.000 1.061 122 V CA 2.071 64.404 62.300 0.055 0.000 1.064 122 V CB -0.839 31.002 31.823 0.030 0.000 0.670 122 V HN 0.364 nan 8.190 nan 0.000 0.461 123 S N 0.729 116.437 115.700 0.014 0.000 2.442 123 S HA -0.246 4.224 4.470 -0.000 0.000 0.236 123 S C 1.855 176.476 174.600 0.035 0.000 1.007 123 S CA 1.478 59.691 58.200 0.022 0.000 0.965 123 S CB -0.374 62.837 63.200 0.018 0.000 0.773 123 S HN 0.895 nan 8.310 nan 0.000 0.504 124 Q N 0.542 120.372 119.800 0.050 0.000 2.472 124 Q HA 0.119 4.459 4.340 -0.000 0.000 0.208 124 Q C 1.879 177.914 176.000 0.060 0.000 0.958 124 Q CA 0.725 56.569 55.803 0.070 0.000 0.932 124 Q CB -0.073 28.729 28.738 0.107 0.000 1.007 124 Q HN 0.275 nan 8.270 nan 0.000 0.508 125 R N 1.325 121.856 120.500 0.053 0.000 2.225 125 R HA 0.310 4.650 4.340 -0.000 0.000 0.194 125 R C 0.140 176.458 176.300 0.031 0.000 0.949 125 R CA 0.824 56.949 56.100 0.042 0.000 1.088 125 R CB -0.332 29.994 30.300 0.043 0.000 1.106 125 R HN 0.194 nan 8.270 nan 0.000 0.566 126 A N 1.641 124.477 122.820 0.027 0.000 2.540 126 A HA 0.047 4.367 4.320 -0.000 0.000 0.239 126 A C 0.269 177.865 177.584 0.019 0.000 1.061 126 A CA 0.342 52.390 52.037 0.018 0.000 0.758 126 A CB 0.072 19.079 19.000 0.012 0.000 0.991 126 A HN 0.492 nan 8.150 nan 0.000 0.502 127 D N 1.740 122.149 120.400 0.015 0.000 2.117 127 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 127 D C 0.993 177.301 176.300 0.013 0.000 0.987 127 D CA 2.012 56.020 54.000 0.013 0.000 0.829 127 D CB 0.122 40.928 40.800 0.010 0.000 0.961 127 D HN 0.694 nan 8.370 nan 0.000 0.460 128 G N -0.572 108.235 108.800 0.012 0.000 2.660 128 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 128 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 128 G C -1.463 173.449 174.900 0.020 0.000 1.369 128 G CA -0.404 44.705 45.100 0.015 0.000 0.912 128 G HN -0.037 nan 8.290 nan 0.000 0.479 129 V N 0.486 120.421 119.914 0.036 0.000 2.525 129 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 129 V C -0.546 175.594 176.094 0.076 0.000 1.034 129 V CA -0.717 61.618 62.300 0.057 0.000 0.863 129 V CB 1.617 33.492 31.823 0.088 0.000 0.999 129 V HN 0.606 nan 8.190 nan 0.000 0.423 130 V N 3.673 123.632 119.914 0.075 0.000 2.448 130 V HA 0.900 5.020 4.120 -0.000 0.000 0.295 130 V C 0.160 176.327 176.094 0.122 0.000 1.025 130 V CA -0.338 62.025 62.300 0.105 0.000 0.859 130 V CB 1.722 33.619 31.823 0.123 0.000 0.988 130 V HN 1.043 nan 8.190 nan 0.000 0.431 131 A N 3.149 126.057 122.820 0.146 0.000 2.374 131 A HA 0.788 5.108 4.320 -0.000 0.000 0.305 131 A C 0.714 178.371 177.584 0.122 0.000 1.053 131 A CA -0.001 52.124 52.037 0.147 0.000 0.726 131 A CB 1.535 20.613 19.000 0.130 0.000 1.229 131 A HN 2.037 nan 8.150 nan 0.000 0.431 132 G N 0.025 108.887 108.800 0.103 0.000 2.136 132 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 132 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 132 G C 0.549 175.505 174.900 0.093 0.000 0.989 132 G CA 0.386 45.538 45.100 0.087 0.000 0.682 132 G HN 1.241 nan 8.290 nan 0.000 0.522 133 C N 0.998 120.360 119.300 0.103 0.000 2.778 133 C HA 0.636 5.096 4.460 -0.000 0.000 0.294 133 C C 1.977 176.988 174.990 0.035 0.000 1.331 133 C CA 0.303 59.386 59.018 0.109 0.000 1.741 133 C CB -1.255 26.614 27.740 0.215 0.000 2.106 133 C HN 1.946 nan 8.230 nan 0.000 0.603 134 G N 1.454 110.285 108.800 0.053 0.000 2.641 134 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 134 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 134 G C 0.848 175.791 174.900 0.072 0.000 1.315 134 G CA 0.533 45.667 45.100 0.057 0.000 0.907 134 G HN 1.006 nan 8.290 nan 0.000 0.572 135 V N -2.075 117.894 119.914 0.092 0.000 2.720 135 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 135 V C 2.551 178.685 176.094 0.067 0.000 1.082 135 V CA 2.963 65.361 62.300 0.162 0.000 1.101 135 V CB -0.787 31.073 31.823 0.062 0.000 0.693 135 V HN 0.896 nan 8.190 nan 0.000 0.479 136 Q N 1.365 121.109 119.800 -0.092 0.000 2.197 136 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 136 Q C 2.182 177.856 176.000 -0.543 0.000 0.984 136 Q CA 2.105 57.712 55.803 -0.327 0.000 0.869 136 Q CB -0.698 27.802 28.738 -0.397 0.000 0.906 136 Q HN 0.743 nan 8.270 nan 0.000 0.426 137 G N -0.543 108.077 108.800 -0.300 0.000 2.450 137 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 137 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 137 G C 0.766 175.608 174.900 -0.096 0.000 1.130 137 G CA 0.916 45.901 45.100 -0.191 0.000 0.760 137 G HN 0.432 nan 8.290 nan 0.000 0.557 138 Y N 0.390 120.642 120.300 -0.080 0.000 2.207 138 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 138 Y C 3.004 178.899 175.900 -0.009 0.000 1.156 138 Y CA 0.953 59.046 58.100 -0.011 0.000 1.182 138 Y CB -0.442 38.039 38.460 0.034 0.000 0.979 138 Y HN 0.068 nan 8.280 nan 0.000 0.521 139 V N -0.820 119.133 119.914 0.064 0.000 2.295 139 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 139 V C 2.030 178.219 176.094 0.157 0.000 1.049 139 V CA 1.608 63.938 62.300 0.049 0.000 1.024 139 V CB -0.777 31.015 31.823 -0.052 0.000 0.648 139 V HN 0.248 nan 8.190 nan 0.000 0.447 140 F N 1.570 121.561 119.950 0.069 0.000 2.161 140 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 140 F C 2.429 178.239 175.800 0.017 0.000 1.089 140 F CA 1.068 59.090 58.000 0.037 0.000 1.282 140 F CB -1.749 37.266 39.000 0.025 0.000 1.010 140 F HN 0.201 nan 8.300 nan 0.000 0.485 141 G N 0.115 109.032 108.800 0.196 0.000 2.459 141 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 141 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 141 G C 1.915 176.863 174.900 0.081 0.000 1.183 141 G CA 1.328 46.484 45.100 0.093 0.000 0.776 141 G HN 0.270 nan 8.290 nan 0.000 0.552 142 V N 0.999 120.974 119.914 0.102 0.000 2.407 142 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 142 V C 2.770 178.871 176.094 0.011 0.000 1.055 142 V CA 2.034 64.377 62.300 0.072 0.000 1.049 142 V CB -0.346 31.538 31.823 0.102 0.000 0.662 142 V HN 0.427 nan 8.190 nan 0.000 0.455 143 E N 0.098 120.324 120.200 0.043 0.000 2.106 143 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 143 E C 2.354 178.910 176.600 -0.074 0.000 0.984 143 E CA 0.996 57.368 56.400 -0.046 0.000 0.806 143 E CB -0.215 29.532 29.700 0.079 0.000 0.750 143 E HN 0.379 nan 8.360 nan 0.000 0.458 144 R N 1.259 121.756 120.500 -0.006 0.000 2.081 144 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 144 R C 2.212 178.495 176.300 -0.029 0.000 1.131 144 R CA 0.877 56.968 56.100 -0.016 0.000 0.960 144 R CB -0.430 29.874 30.300 0.008 0.000 0.856 144 R HN 0.089 nan 8.270 nan 0.000 0.436 145 I N 0.589 121.146 120.570 -0.021 0.000 2.226 145 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 145 I C 2.196 178.286 176.117 -0.046 0.000 1.100 145 I CA 1.601 62.891 61.300 -0.016 0.000 1.374 145 I CB -1.473 36.531 38.000 0.007 0.000 1.057 145 I HN 0.275 nan 8.210 nan 0.000 0.413 146 A N 0.877 123.632 122.820 -0.108 0.000 1.940 146 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 146 A C 2.558 180.075 177.584 -0.111 0.000 1.176 146 A CA 2.073 54.013 52.037 -0.162 0.000 0.631 146 A CB -0.711 18.024 19.000 -0.441 0.000 0.814 146 A HN 0.431 nan 8.150 nan 0.000 0.446 147 A N -0.609 122.148 122.820 -0.104 0.000 1.930 147 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 147 A C 2.134 179.703 177.584 -0.025 0.000 1.175 147 A CA 1.383 53.390 52.037 -0.050 0.000 0.627 147 A CB -0.464 18.512 19.000 -0.040 0.000 0.815 147 A HN 0.456 nan 8.150 nan 0.000 0.443 148 L N -1.043 120.167 121.223 -0.022 0.000 2.179 148 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 148 L C 2.961 179.829 176.870 -0.003 0.000 1.096 148 L CA 0.748 55.583 54.840 -0.008 0.000 0.779 148 L CB -0.345 41.712 42.059 -0.004 0.000 0.922 148 L HN 0.408 nan 8.230 nan 0.000 0.443 149 A N -0.077 122.739 122.820 -0.007 0.000 1.969 149 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 149 A C 1.362 178.949 177.584 0.005 0.000 1.169 149 A CA 1.332 53.370 52.037 0.002 0.000 0.635 149 A CB -0.655 18.347 19.000 0.004 0.000 0.810 149 A HN 0.374 nan 8.150 nan 0.000 0.445 150 G N 0.000 108.801 108.800 0.002 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