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 2hyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFALQINEG PYQHQASDSA YQFAKAALEK GHEIFRVFFY HDGVNNSTRL DATA SEQUENCE TTPPQDDRHI VNRWAELAEQ YELDMVVCVA AAQRRGIVDE GEASRNGKDA DATA SEQUENCE TNIHPKFRIS GLGQLVEAAI QADRLVVFGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.277 32.600 -0.538 0.000 1.302 2 K N 1.395 121.626 120.400 -0.281 0.000 2.211 2 K HA 0.663 4.983 4.320 0.000 0.000 0.275 2 K C -1.530 174.906 176.600 -0.272 0.000 1.024 2 K CA -0.171 56.028 56.287 -0.147 0.000 0.887 2 K CB 1.146 33.589 32.500 -0.095 0.000 1.084 2 K HN 0.274 nan 8.250 nan 0.000 0.463 3 F N 0.865 120.885 119.950 0.117 0.000 2.483 3 F HA 0.533 5.060 4.527 0.000 0.000 0.329 3 F C 0.132 176.034 175.800 0.170 0.000 1.064 3 F CA -0.825 57.252 58.000 0.129 0.000 0.986 3 F CB 1.914 41.024 39.000 0.183 0.000 1.218 3 F HN 0.452 nan 8.300 nan 0.000 0.484 4 A N 3.701 126.752 122.820 0.385 0.000 2.522 4 A HA 0.670 4.990 4.320 0.000 0.000 0.285 4 A C -1.365 176.335 177.584 0.194 0.000 1.198 4 A CA -0.507 51.685 52.037 0.258 0.000 0.742 4 A CB 0.170 19.276 19.000 0.175 0.000 1.176 4 A HN 0.696 nan 8.150 nan 0.000 0.444 5 L N 1.817 123.140 121.223 0.166 0.000 2.292 5 L HA 0.504 4.844 4.340 0.000 0.000 0.284 5 L C 0.379 177.289 176.870 0.067 0.000 1.065 5 L CA -0.284 54.632 54.840 0.127 0.000 0.806 5 L CB 1.496 43.621 42.059 0.109 0.000 1.175 5 L HN 0.795 nan 8.230 nan 0.000 0.431 6 Q N 4.173 124.038 119.800 0.109 0.000 2.333 6 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 6 Q C -1.290 174.785 176.000 0.124 0.000 1.007 6 Q CA -0.526 55.335 55.803 0.096 0.000 0.810 6 Q CB 1.804 30.597 28.738 0.093 0.000 1.264 6 Q HN 0.602 nan 8.270 nan 0.000 0.452 7 I N 3.923 124.496 120.570 0.005 0.000 2.382 7 I HA 0.268 4.438 4.170 0.000 0.000 0.285 7 I C 0.033 176.256 176.117 0.177 0.000 1.007 7 I CA -0.705 60.624 61.300 0.049 0.000 1.142 7 I CB 1.415 39.307 38.000 -0.180 0.000 1.289 7 I HN 0.606 nan 8.210 nan 0.000 0.453 8 N N 4.321 123.152 118.700 0.218 0.000 2.280 8 N HA 0.107 4.847 4.740 0.000 0.000 0.192 8 N C 0.068 175.670 175.510 0.153 0.000 1.109 8 N CA 0.204 53.415 53.050 0.269 0.000 0.855 8 N CB 0.608 39.262 38.487 0.278 0.000 0.974 8 N HN 0.571 nan 8.380 nan 0.000 0.482 9 E N -0.076 120.202 120.200 0.130 0.000 2.320 9 E HA 0.502 4.852 4.350 0.000 0.000 0.264 9 E C 0.326 177.021 176.600 0.158 0.000 0.923 9 E CA -0.875 55.581 56.400 0.093 0.000 0.796 9 E CB 1.494 31.196 29.700 0.004 0.000 1.262 9 E HN 0.017 nan 8.360 nan 0.000 0.428 10 G N 1.297 110.193 108.800 0.159 0.000 2.599 10 G HA2 0.353 4.313 3.960 0.000 0.000 0.264 10 G HA3 0.353 4.313 3.960 0.000 0.000 0.264 10 G C -2.234 172.732 174.900 0.110 0.000 1.200 10 G CA -0.819 44.352 45.100 0.120 0.000 0.896 10 G HN 0.238 nan 8.290 nan 0.000 0.536 11 P HA 0.038 nan 4.420 nan 0.000 0.272 11 P C -0.258 177.010 177.300 -0.054 0.000 1.230 11 P CA 0.176 63.201 63.100 -0.125 0.000 0.788 11 P CB 0.627 32.191 31.700 -0.227 0.000 0.949 12 Y N -1.724 118.604 120.300 0.048 0.000 2.843 12 Y HA -0.394 4.156 4.550 0.000 0.000 0.492 12 Y C 2.499 178.393 175.900 -0.010 0.000 1.055 12 Y CA 2.052 60.159 58.100 0.011 0.000 2.997 12 Y CB -2.274 36.174 38.460 -0.021 0.000 0.837 12 Y HN 0.320 nan 8.280 nan 0.000 0.553 13 Q N 0.577 120.450 119.800 0.122 0.000 2.112 13 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 13 Q C -0.050 175.801 176.000 -0.249 0.000 0.987 13 Q CA 2.336 58.101 55.803 -0.063 0.000 0.858 13 Q CB -0.044 28.664 28.738 -0.051 0.000 0.905 13 Q HN 0.694 nan 8.270 nan 0.000 0.420 14 H N -1.759 117.352 119.070 0.069 0.000 2.747 14 H HA 0.265 4.821 4.556 0.000 0.000 0.371 14 H C -0.295 175.072 175.328 0.066 0.000 1.161 14 H CA -0.602 55.484 56.048 0.064 0.000 1.167 14 H CB 1.374 31.174 29.762 0.063 0.000 1.732 14 H HN 0.045 nan 8.280 nan 0.000 0.544 15 Q N 1.572 121.489 119.800 0.195 0.000 2.297 15 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 15 Q C 1.848 177.943 176.000 0.157 0.000 0.962 15 Q CA 0.849 56.736 55.803 0.140 0.000 0.879 15 Q CB 0.065 28.877 28.738 0.123 0.000 0.947 15 Q HN 0.849 nan 8.270 nan 0.000 0.462 16 A N 0.647 123.585 122.820 0.197 0.000 1.900 16 A HA -0.383 3.937 4.320 0.000 0.000 0.225 16 A C 2.151 179.836 177.584 0.168 0.000 1.414 16 A CA 2.441 54.610 52.037 0.219 0.000 0.702 16 A CB -1.545 17.576 19.000 0.201 0.000 0.845 16 A HN 0.491 nan 8.150 nan 0.000 0.478 17 S N -1.053 114.760 115.700 0.188 0.000 2.374 17 S HA -0.227 4.243 4.470 0.000 0.000 0.227 17 S C 1.803 176.554 174.600 0.252 0.000 1.037 17 S CA 1.806 60.176 58.200 0.284 0.000 1.024 17 S CB -0.679 62.719 63.200 0.331 0.000 0.861 17 S HN 0.595 nan 8.310 nan 0.000 0.456 18 D N 0.563 121.032 120.400 0.117 0.000 2.104 18 D HA -0.059 4.581 4.640 0.000 0.000 0.194 18 D C 2.255 178.585 176.300 0.050 0.000 0.994 18 D CA 1.471 55.503 54.000 0.054 0.000 0.830 18 D CB -0.409 40.407 40.800 0.027 0.000 0.959 18 D HN 0.439 nan 8.370 nan 0.000 0.452 19 S N 1.045 116.766 115.700 0.034 0.000 2.359 19 S HA -0.167 4.303 4.470 0.000 0.000 0.224 19 S C 2.209 176.631 174.600 -0.298 0.000 1.035 19 S CA 1.257 59.460 58.200 0.006 0.000 1.018 19 S CB -0.290 63.029 63.200 0.198 0.000 0.876 19 S HN 0.363 nan 8.310 nan 0.000 0.448 20 A N 0.852 123.239 122.820 -0.721 0.000 1.902 20 A HA -0.128 4.192 4.320 0.000 0.000 0.217 20 A C 1.983 179.438 177.584 -0.216 0.000 1.181 20 A CA 1.719 53.132 52.037 -1.040 0.000 0.623 20 A CB -1.041 17.522 19.000 -0.728 0.000 0.818 20 A HN 0.573 nan 8.150 nan 0.000 0.443 21 Y N 0.539 120.697 120.300 -0.236 0.000 2.097 21 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 21 Y C 2.552 178.217 175.900 -0.392 0.000 1.152 21 Y CA 2.374 60.060 58.100 -0.690 0.000 1.136 21 Y CB -0.323 37.562 38.460 -0.959 0.000 0.975 21 Y HN 0.318 nan 8.280 nan 0.000 0.498 22 Q N -0.461 119.150 119.800 -0.315 0.000 2.096 22 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 22 Q C 2.302 178.132 176.000 -0.283 0.000 0.982 22 Q CA 1.948 57.572 55.803 -0.299 0.000 0.850 22 Q CB -1.051 27.647 28.738 -0.066 0.000 0.901 22 Q HN 0.636 nan 8.270 nan 0.000 0.422 23 F N 1.214 120.990 119.950 -0.290 0.000 2.075 23 F HA -0.220 4.307 4.527 0.000 0.000 0.297 23 F C 2.233 177.856 175.800 -0.295 0.000 1.113 23 F CA 1.513 59.383 58.000 -0.216 0.000 1.218 23 F CB -0.345 38.590 39.000 -0.108 0.000 0.984 23 F HN 0.064 nan 8.300 nan 0.000 0.472 24 A N 0.269 122.996 122.820 -0.154 0.000 1.865 24 A HA -0.293 4.027 4.320 0.000 0.000 0.217 24 A C 2.294 179.619 177.584 -0.432 0.000 1.191 24 A CA 2.134 54.041 52.037 -0.215 0.000 0.623 24 A CB -1.060 17.887 19.000 -0.087 0.000 0.826 24 A HN 0.475 nan 8.150 nan 0.000 0.444 25 K N -0.474 119.564 120.400 -0.602 0.000 2.103 25 K HA -0.126 4.194 4.320 0.000 0.000 0.207 25 K C 2.049 178.403 176.600 -0.411 0.000 1.048 25 K CA 1.352 57.299 56.287 -0.567 0.000 0.930 25 K CB -0.313 31.779 32.500 -0.681 0.000 0.716 25 K HN 0.400 nan 8.250 nan 0.000 0.444 26 A N 0.542 123.119 122.820 -0.406 0.000 1.968 26 A HA 0.010 4.330 4.320 0.000 0.000 0.217 26 A C 2.212 179.603 177.584 -0.322 0.000 1.169 26 A CA 1.507 53.347 52.037 -0.328 0.000 0.638 26 A CB -0.507 18.291 19.000 -0.337 0.000 0.812 26 A HN 0.461 nan 8.150 nan 0.000 0.446 27 A N -0.218 122.344 122.820 -0.430 0.000 1.898 27 A HA 0.106 4.426 4.320 0.000 0.000 0.214 27 A C 2.124 179.647 177.584 -0.101 0.000 1.183 27 A CA 1.206 53.088 52.037 -0.258 0.000 0.622 27 A CB -0.544 18.192 19.000 -0.440 0.000 0.824 27 A HN 0.423 nan 8.150 nan 0.000 0.444 28 L N -0.636 120.436 121.223 -0.252 0.000 2.017 28 L HA -0.214 4.126 4.340 0.000 0.000 0.208 28 L C 2.542 179.308 176.870 -0.173 0.000 1.073 28 L CA 1.794 56.436 54.840 -0.330 0.000 0.745 28 L CB -0.588 40.888 42.059 -0.971 0.000 0.894 28 L HN 0.423 nan 8.230 nan 0.000 0.432 29 E N -0.003 120.096 120.200 -0.167 0.000 2.209 29 E HA -0.229 4.121 4.350 0.000 0.000 0.196 29 E C 1.861 178.435 176.600 -0.043 0.000 0.993 29 E CA 1.006 57.387 56.400 -0.032 0.000 0.819 29 E CB 0.065 29.734 29.700 -0.051 0.000 0.745 29 E HN 0.341 nan 8.360 nan 0.000 0.477 30 K N -1.066 119.280 120.400 -0.090 0.000 2.487 30 K HA 0.027 4.348 4.320 0.000 0.000 0.192 30 K C 0.957 177.436 176.600 -0.201 0.000 1.027 30 K CA 0.467 56.675 56.287 -0.131 0.000 1.054 30 K CB 0.562 32.982 32.500 -0.133 0.000 0.824 30 K HN 0.258 nan 8.250 nan 0.000 0.510 31 G N 0.972 109.706 108.800 -0.111 0.000 2.175 31 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 31 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 31 G C 0.010 174.872 174.900 -0.065 0.000 0.982 31 G CA -0.198 44.851 45.100 -0.085 0.000 0.641 31 G HN 0.311 nan 8.290 nan 0.000 0.527 32 H N 0.665 119.778 119.070 0.072 0.000 2.639 32 H HA 0.527 5.083 4.556 0.000 0.000 0.373 32 H C 0.349 175.757 175.328 0.132 0.000 1.372 32 H CA 0.536 56.657 56.048 0.122 0.000 1.448 32 H CB 0.897 30.816 29.762 0.261 0.000 1.544 32 H HN 0.492 nan 8.280 nan 0.000 0.615 33 E N 1.216 121.608 120.200 0.320 0.000 2.187 33 E HA 0.293 4.643 4.350 0.000 0.000 0.268 33 E C -0.852 175.931 176.600 0.305 0.000 0.896 33 E CA -0.597 55.950 56.400 0.246 0.000 0.766 33 E CB 0.858 30.673 29.700 0.191 0.000 1.142 33 E HN 0.409 nan 8.360 nan 0.000 0.408 34 I N 6.327 127.053 120.570 0.260 0.000 2.291 34 I HA 0.077 4.247 4.170 0.000 0.000 0.290 34 I C 0.690 176.956 176.117 0.249 0.000 1.050 34 I CA -0.392 61.081 61.300 0.288 0.000 1.245 34 I CB 0.462 38.580 38.000 0.196 0.000 1.405 34 I HN 0.735 nan 8.210 nan 0.000 0.478 35 F N 7.049 127.083 119.950 0.140 0.000 2.134 35 F HA -0.009 4.518 4.527 0.000 0.000 0.299 35 F C 1.143 176.997 175.800 0.090 0.000 1.097 35 F CA 1.158 59.214 58.000 0.094 0.000 1.264 35 F CB 0.148 39.188 39.000 0.067 0.000 1.001 35 F HN 0.414 nan 8.300 nan 0.000 0.479 36 R N -0.370 120.182 120.500 0.088 0.000 2.644 36 R HA 0.415 4.755 4.340 0.000 0.000 0.257 36 R C -2.403 173.937 176.300 0.066 0.000 1.082 36 R CA -0.615 55.475 56.100 -0.017 0.000 0.927 36 R CB 1.271 31.530 30.300 -0.067 0.000 1.258 36 R HN -0.212 nan 8.270 nan 0.000 0.459 37 V N 4.891 124.799 119.914 -0.010 0.000 2.328 37 V HA 0.454 4.575 4.120 0.000 0.000 0.278 37 V C -0.796 175.207 176.094 -0.151 0.000 1.021 37 V CA -0.454 61.764 62.300 -0.137 0.000 0.838 37 V CB 0.980 32.639 31.823 -0.272 0.000 0.999 37 V HN 0.570 nan 8.190 nan 0.000 0.447 38 F N 5.918 125.696 119.950 -0.288 0.000 2.444 38 F HA 0.702 5.229 4.527 0.000 0.000 0.342 38 F C -0.699 174.937 175.800 -0.273 0.000 1.121 38 F CA -1.086 56.813 58.000 -0.168 0.000 0.997 38 F CB 1.187 40.145 39.000 -0.069 0.000 1.130 38 F HN 0.354 nan 8.300 nan 0.000 0.454 39 F N 6.999 126.743 119.950 -0.343 0.000 2.404 39 F HA 0.365 4.892 4.527 0.000 0.000 0.354 39 F C -0.710 175.061 175.800 -0.048 0.000 1.122 39 F CA -0.614 57.309 58.000 -0.129 0.000 1.080 39 F CB 0.705 39.604 39.000 -0.169 0.000 1.131 39 F HN 0.387 nan 8.300 nan 0.000 0.471 40 Y N 3.508 123.916 120.300 0.180 0.000 2.630 40 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 40 Y C 0.571 176.524 175.900 0.089 0.000 1.051 40 Y CA -1.309 56.854 58.100 0.105 0.000 1.121 40 Y CB 0.697 39.231 38.460 0.122 0.000 1.299 40 Y HN 0.684 nan 8.280 nan 0.000 0.498 41 H N 0.007 118.791 119.070 -0.477 0.000 1.452 41 H HA -0.257 4.299 4.556 0.000 0.000 0.090 41 H C 0.467 175.730 175.328 -0.108 0.000 2.786 41 H CA 1.193 57.039 56.048 -0.336 0.000 1.901 41 H CB -0.880 28.738 29.762 -0.240 0.000 2.257 41 H HN 0.710 nan 8.280 nan 0.000 0.961 42 D N 1.024 121.485 120.400 0.102 0.000 2.357 42 D HA -0.068 4.572 4.640 0.000 0.000 0.216 42 D C 2.023 178.377 176.300 0.089 0.000 0.973 42 D CA 1.286 55.326 54.000 0.066 0.000 0.912 42 D CB -0.852 39.989 40.800 0.068 0.000 0.900 42 D HN 0.581 nan 8.370 nan 0.000 0.501 43 G N 0.694 109.588 108.800 0.157 0.000 2.442 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 43 G C 1.798 176.801 174.900 0.171 0.000 1.141 43 G CA 1.271 46.526 45.100 0.259 0.000 0.763 43 G HN 0.393 nan 8.290 nan 0.000 0.554 44 V N -0.752 119.199 119.914 0.060 0.000 2.794 44 V HA -0.171 3.949 4.120 0.000 0.000 0.260 44 V C 1.741 177.681 176.094 -0.256 0.000 1.103 44 V CA 2.094 64.325 62.300 -0.114 0.000 1.125 44 V CB -0.928 30.851 31.823 -0.073 0.000 0.702 44 V HN 0.465 nan 8.190 nan 0.000 0.494 45 N N 0.933 119.532 118.700 -0.168 0.000 2.521 45 N HA 0.023 4.763 4.740 0.000 0.000 0.188 45 N C 1.135 176.480 175.510 -0.275 0.000 1.146 45 N CA 0.437 53.377 53.050 -0.183 0.000 0.893 45 N CB -0.225 38.219 38.487 -0.072 0.000 0.975 45 N HN 0.569 nan 8.380 nan 0.000 0.451 46 N N 0.335 118.777 118.700 -0.430 0.000 2.461 46 N HA -0.031 4.709 4.740 0.000 0.000 0.188 46 N C 1.147 176.103 175.510 -0.924 0.000 1.134 46 N CA 0.461 53.213 53.050 -0.497 0.000 0.878 46 N CB 0.304 38.524 38.487 -0.446 0.000 0.972 46 N HN 0.271 nan 8.380 nan 0.000 0.456 47 S N -1.242 113.801 115.700 -1.095 0.000 2.540 47 S HA 0.023 4.493 4.470 0.000 0.000 0.218 47 S C 0.858 174.999 174.600 -0.766 0.000 0.977 47 S CA -0.444 56.798 58.200 -1.597 0.000 0.918 47 S CB 0.208 62.609 63.200 -1.332 0.000 0.806 47 S HN 0.049 nan 8.310 nan 0.000 0.496 48 T N 2.470 116.772 114.554 -0.420 0.000 2.907 48 T HA 0.268 4.618 4.350 0.000 0.000 0.298 48 T C 1.081 175.740 174.700 -0.068 0.000 1.017 48 T CA -0.550 61.435 62.100 -0.192 0.000 1.118 48 T CB 0.717 69.512 68.868 -0.122 0.000 0.948 48 T HN 0.610 nan 8.240 nan 0.000 0.531 49 R N 3.909 124.411 120.500 0.003 0.000 2.334 49 R HA 0.271 4.611 4.340 0.000 0.000 0.216 49 R C 1.171 177.511 176.300 0.067 0.000 0.905 49 R CA 0.214 56.367 56.100 0.087 0.000 1.064 49 R CB -0.151 30.162 30.300 0.023 0.000 1.046 49 R HN 0.561 nan 8.270 nan 0.000 0.508 50 L N 2.157 123.400 121.223 0.032 0.000 2.612 50 L HA 0.132 4.472 4.340 0.000 0.000 0.230 50 L C 0.459 177.353 176.870 0.040 0.000 1.140 50 L CA -0.141 54.716 54.840 0.028 0.000 0.896 50 L CB -0.101 41.959 42.059 0.001 0.000 1.065 50 L HN 0.246 nan 8.230 nan 0.000 0.447 51 T N -3.039 111.559 114.554 0.072 0.000 2.904 51 T HA 0.288 4.638 4.350 0.000 0.000 0.290 51 T C 0.362 175.112 174.700 0.083 0.000 1.018 51 T CA -0.314 61.814 62.100 0.047 0.000 1.075 51 T CB 1.638 70.513 68.868 0.012 0.000 0.986 51 T HN -0.016 nan 8.240 nan 0.000 0.523 52 T N 3.419 117.976 114.554 0.006 0.000 3.583 52 T HA 0.375 4.725 4.350 0.000 0.000 0.266 52 T C -2.579 172.083 174.700 -0.063 0.000 1.296 52 T CA -0.793 61.322 62.100 0.025 0.000 1.668 52 T CB 0.242 69.123 68.868 0.022 0.000 0.832 52 T HN 0.597 nan 8.240 nan 0.000 0.649 53 P HA 0.357 nan 4.420 nan 0.000 0.272 53 P C -2.619 174.609 177.300 -0.120 0.000 1.230 53 P CA -1.313 61.645 63.100 -0.237 0.000 0.788 53 P CB -0.286 31.222 31.700 -0.320 0.000 0.949 54 P HA 0.002 nan 4.420 nan 0.000 0.262 54 P C 0.659 177.946 177.300 -0.021 0.000 1.182 54 P CA 0.355 63.411 63.100 -0.072 0.000 0.761 54 P CB 0.314 31.961 31.700 -0.089 0.000 0.795 55 Q N 1.888 121.689 119.800 0.002 0.000 2.170 55 Q HA -0.183 4.158 4.340 0.000 0.000 0.203 55 Q C 1.208 177.222 176.000 0.024 0.000 0.976 55 Q CA 1.532 57.351 55.803 0.027 0.000 0.858 55 Q CB -0.184 28.569 28.738 0.024 0.000 0.907 55 Q HN 0.620 nan 8.270 nan 0.000 0.433 56 D N -0.239 120.166 120.400 0.010 0.000 2.363 56 D HA -0.060 4.580 4.640 0.000 0.000 0.226 56 D C 0.033 176.342 176.300 0.016 0.000 1.020 56 D CA 0.478 54.485 54.000 0.011 0.000 0.892 56 D CB 0.064 40.866 40.800 0.003 0.000 0.900 56 D HN 0.010 nan 8.370 nan 0.000 0.531 57 D N 0.010 120.422 120.400 0.020 0.000 2.533 57 D HA 0.209 4.849 4.640 0.000 0.000 0.247 57 D C -0.300 176.037 176.300 0.061 0.000 1.056 57 D CA -0.806 53.215 54.000 0.036 0.000 1.054 57 D CB 1.583 42.400 40.800 0.027 0.000 1.400 57 D HN -0.094 nan 8.370 nan 0.000 0.533 58 R N 1.368 121.913 120.500 0.075 0.000 2.643 58 R HA 0.061 4.401 4.340 0.000 0.000 0.270 58 R C -0.513 175.867 176.300 0.134 0.000 1.061 58 R CA 0.031 56.173 56.100 0.071 0.000 1.107 58 R CB -0.063 30.238 30.300 0.001 0.000 0.999 58 R HN 0.478 nan 8.270 nan 0.000 0.460 59 H N 5.010 124.103 119.070 0.038 0.000 2.741 59 H HA 0.212 4.768 4.556 0.000 0.000 0.261 59 H C 1.157 176.486 175.328 0.003 0.000 1.365 59 H CA -0.440 55.656 56.048 0.081 0.000 1.266 59 H CB 0.106 29.897 29.762 0.049 0.000 1.485 59 H HN 0.686 nan 8.280 nan 0.000 0.529 60 I N 3.028 123.606 120.570 0.013 0.000 2.113 60 I HA -0.383 3.787 4.170 0.000 0.000 0.242 60 I C 2.153 178.354 176.117 0.140 0.000 1.057 60 I CA 1.300 62.548 61.300 -0.086 0.000 1.314 60 I CB -0.196 37.612 38.000 -0.319 0.000 1.022 60 I HN 0.338 nan 8.210 nan 0.000 0.408 61 V N 0.971 121.030 119.914 0.242 0.000 2.261 61 V HA -0.284 3.836 4.120 0.000 0.000 0.246 61 V C 2.190 178.445 176.094 0.269 0.000 1.047 61 V CA 2.169 64.639 62.300 0.283 0.000 1.015 61 V CB -0.895 31.052 31.823 0.208 0.000 0.642 61 V HN 0.444 nan 8.190 nan 0.000 0.446 62 N N -0.116 118.747 118.700 0.272 0.000 2.166 62 N HA -0.132 4.608 4.740 0.000 0.000 0.186 62 N C 1.973 177.493 175.510 0.017 0.000 1.019 62 N CA 1.154 54.211 53.050 0.011 0.000 0.856 62 N CB -0.413 37.917 38.487 -0.262 0.000 0.993 62 N HN 0.389 nan 8.380 nan 0.000 0.426 63 R N -0.201 120.284 120.500 -0.025 0.000 2.094 63 R HA -0.158 4.182 4.340 0.000 0.000 0.239 63 R C 2.133 178.356 176.300 -0.129 0.000 1.137 63 R CA 1.531 57.494 56.100 -0.228 0.000 0.943 63 R CB -0.538 29.370 30.300 -0.654 0.000 0.850 63 R HN 0.381 nan 8.270 nan 0.000 0.433 64 W N 0.171 121.438 121.300 -0.054 0.000 2.342 64 W HA -0.213 4.447 4.660 0.000 0.000 0.297 64 W C 2.495 179.008 176.519 -0.010 0.000 1.213 64 W CA 1.146 58.540 57.345 0.081 0.000 1.251 64 W CB -0.217 29.362 29.460 0.199 0.000 1.136 64 W HN 0.261 nan 8.180 nan 0.000 0.526 65 A N 0.223 123.142 122.820 0.165 0.000 1.898 65 A HA -0.210 4.110 4.320 0.000 0.000 0.216 65 A C 1.729 179.351 177.584 0.063 0.000 1.181 65 A CA 1.789 53.818 52.037 -0.014 0.000 0.620 65 A CB -0.714 18.157 19.000 -0.214 0.000 0.819 65 A HN 0.390 nan 8.150 nan 0.000 0.442 66 E N -0.663 119.584 120.200 0.079 0.000 2.047 66 E HA -0.176 4.174 4.350 0.000 0.000 0.191 66 E C 1.947 178.629 176.600 0.137 0.000 0.987 66 E CA 1.198 57.650 56.400 0.086 0.000 0.799 66 E CB -0.290 29.448 29.700 0.063 0.000 0.752 66 E HN 0.475 nan 8.360 nan 0.000 0.449 67 L N 1.069 122.412 121.223 0.201 0.000 2.083 67 L HA -0.121 4.219 4.340 0.000 0.000 0.209 67 L C 2.225 179.267 176.870 0.285 0.000 1.083 67 L CA 1.807 56.815 54.840 0.280 0.000 0.752 67 L CB -0.452 41.776 42.059 0.282 0.000 0.899 67 L HN 0.050 nan 8.230 nan 0.000 0.433 68 A N -0.933 122.017 122.820 0.216 0.000 1.930 68 A HA -0.222 4.098 4.320 0.000 0.000 0.217 68 A C 2.227 179.878 177.584 0.111 0.000 1.175 68 A CA 1.606 53.729 52.037 0.143 0.000 0.627 68 A CB -0.613 18.399 19.000 0.020 0.000 0.815 68 A HN 0.522 nan 8.150 nan 0.000 0.443 69 E N -0.032 120.224 120.200 0.094 0.000 2.051 69 E HA -0.230 4.120 4.350 0.000 0.000 0.192 69 E C 2.155 178.778 176.600 0.038 0.000 0.991 69 E CA 1.860 58.297 56.400 0.061 0.000 0.799 69 E CB -0.387 29.346 29.700 0.056 0.000 0.748 69 E HN 0.678 nan 8.360 nan 0.000 0.449 70 Q N -1.396 118.428 119.800 0.040 0.000 2.124 70 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 70 Q C 0.667 176.521 176.000 -0.243 0.000 0.977 70 Q CA 1.385 57.120 55.803 -0.113 0.000 0.850 70 Q CB 0.034 28.683 28.738 -0.148 0.000 0.901 70 Q HN 0.435 nan 8.270 nan 0.000 0.429 71 Y N 0.145 120.463 120.300 0.031 0.000 2.636 71 Y HA 0.255 4.805 4.550 0.000 0.000 0.260 71 Y C -0.581 175.337 175.900 0.031 0.000 1.177 71 Y CA -0.322 57.797 58.100 0.032 0.000 1.209 71 Y CB 0.617 39.101 38.460 0.039 0.000 1.166 71 Y HN 0.068 nan 8.280 nan 0.000 0.531 72 E N 1.141 121.419 120.200 0.130 0.000 2.183 72 E HA -0.223 4.127 4.350 0.000 0.000 0.196 72 E C -0.820 175.827 176.600 0.079 0.000 1.364 72 E CA 0.123 56.570 56.400 0.079 0.000 0.700 72 E CB -1.359 28.373 29.700 0.053 0.000 1.106 72 E HN 0.479 nan 8.360 nan 0.000 0.347 73 L N 0.592 121.868 121.223 0.088 0.000 2.395 73 L HA 0.272 4.612 4.340 0.000 0.000 0.269 73 L C 0.654 177.515 176.870 -0.015 0.000 1.133 73 L CA -0.460 54.413 54.840 0.056 0.000 0.812 73 L CB 0.554 42.673 42.059 0.100 0.000 1.125 73 L HN 0.074 nan 8.230 nan 0.000 0.452 74 D N 3.580 123.946 120.400 -0.056 0.000 2.456 74 D HA 0.281 4.922 4.640 0.000 0.000 0.219 74 D C -0.572 175.680 176.300 -0.080 0.000 1.126 74 D CA -0.174 53.772 54.000 -0.089 0.000 0.890 74 D CB 0.534 41.239 40.800 -0.159 0.000 1.025 74 D HN 0.255 nan 8.370 nan 0.000 0.511 75 M N 3.571 123.112 119.600 -0.098 0.000 2.080 75 M HA 0.317 4.797 4.480 0.000 0.000 0.350 75 M C -0.780 175.523 176.300 0.004 0.000 1.173 75 M CA -0.956 54.295 55.300 -0.082 0.000 1.052 75 M CB 1.652 34.071 32.600 -0.303 0.000 1.577 75 M HN 0.053 nan 8.290 nan 0.000 0.455 76 V N 4.292 124.227 119.914 0.035 0.000 2.547 76 V HA 0.499 4.619 4.120 0.000 0.000 0.299 76 V C -0.136 175.849 176.094 -0.181 0.000 1.040 76 V CA -0.794 61.479 62.300 -0.045 0.000 0.913 76 V CB 2.237 34.056 31.823 -0.008 0.000 0.992 76 V HN 0.596 nan 8.190 nan 0.000 0.449 77 V N 3.280 123.092 119.914 -0.169 0.000 2.378 77 V HA 0.232 4.353 4.120 0.000 0.000 0.288 77 V C 0.277 176.236 176.094 -0.224 0.000 1.016 77 V CA -0.654 61.525 62.300 -0.201 0.000 0.840 77 V CB 1.458 33.217 31.823 -0.106 0.000 0.994 77 V HN 1.098 nan 8.190 nan 0.000 0.431 78 C N 5.081 124.200 119.300 -0.301 0.000 2.437 78 C HA 0.079 4.539 4.460 0.000 0.000 0.399 78 C C 2.117 177.134 174.990 0.045 0.000 1.478 78 C CA 1.037 60.060 59.018 0.007 0.000 1.538 78 C CB -0.027 27.905 27.740 0.320 0.000 2.506 78 C HN 0.887 nan 8.230 nan 0.000 0.603 79 V N 6.638 126.592 119.914 0.067 0.000 2.307 79 V HA -0.026 4.094 4.120 0.000 0.000 0.245 79 V C 2.357 178.485 176.094 0.057 0.000 1.045 79 V CA 2.683 65.011 62.300 0.047 0.000 1.024 79 V CB -0.784 31.068 31.823 0.048 0.000 0.651 79 V HN 1.079 nan 8.190 nan 0.000 0.449 80 A N -0.053 122.822 122.820 0.091 0.000 1.933 80 A HA -0.019 4.301 4.320 0.000 0.000 0.218 80 A C 2.427 180.053 177.584 0.070 0.000 1.175 80 A CA 2.137 54.224 52.037 0.085 0.000 0.628 80 A CB -1.030 18.038 19.000 0.114 0.000 0.814 80 A HN 0.876 nan 8.150 nan 0.000 0.444 81 A N -0.187 122.691 122.820 0.096 0.000 1.933 81 A HA 0.185 4.505 4.320 0.000 0.000 0.218 81 A C 2.475 180.059 177.584 -0.000 0.000 1.175 81 A CA 1.978 54.028 52.037 0.022 0.000 0.628 81 A CB -0.905 18.108 19.000 0.023 0.000 0.814 81 A HN 1.004 nan 8.150 nan 0.000 0.444 82 A N -0.608 122.214 122.820 0.005 0.000 1.898 82 A HA -0.186 4.134 4.320 0.000 0.000 0.216 82 A C 2.100 179.675 177.584 -0.014 0.000 1.181 82 A CA 1.551 53.576 52.037 -0.020 0.000 0.620 82 A CB -0.568 18.415 19.000 -0.029 0.000 0.819 82 A HN 0.640 nan 8.150 nan 0.000 0.442 83 Q N -0.993 118.808 119.800 0.001 0.000 2.170 83 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 83 Q C 2.332 178.332 176.000 -0.000 0.000 0.976 83 Q CA 1.507 57.311 55.803 0.002 0.000 0.858 83 Q CB -0.150 28.595 28.738 0.012 0.000 0.907 83 Q HN 0.629 nan 8.270 nan 0.000 0.433 84 R N 0.411 120.911 120.500 0.001 0.000 2.090 84 R HA -0.026 4.314 4.340 0.000 0.000 0.228 84 R C 1.942 178.238 176.300 -0.007 0.000 1.110 84 R CA 1.105 57.204 56.100 -0.001 0.000 0.973 84 R CB 0.222 30.522 30.300 -0.001 0.000 0.869 84 R HN 0.101 nan 8.270 nan 0.000 0.440 85 R N -1.941 118.551 120.500 -0.014 0.000 2.237 85 R HA 0.168 4.508 4.340 0.000 0.000 0.195 85 R C 0.713 177.000 176.300 -0.023 0.000 0.956 85 R CA 0.680 56.769 56.100 -0.017 0.000 1.029 85 R CB 0.945 31.231 30.300 -0.022 0.000 0.972 85 R HN 0.379 nan 8.270 nan 0.000 0.493 86 G N 0.841 109.626 108.800 -0.026 0.000 2.145 86 G HA2 -0.124 3.836 3.960 0.000 0.000 0.145 86 G HA3 -0.124 3.836 3.960 0.000 0.000 0.145 86 G C -0.273 174.602 174.900 -0.043 0.000 1.017 86 G CA -0.765 44.317 45.100 -0.029 0.000 0.682 86 G HN 0.014 nan 8.290 nan 0.000 0.504 87 I N 1.502 122.040 120.570 -0.053 0.000 2.315 87 I HA 0.538 4.708 4.170 0.000 0.000 0.291 87 I C 0.309 176.395 176.117 -0.052 0.000 1.006 87 I CA -0.836 60.420 61.300 -0.073 0.000 1.265 87 I CB 1.188 39.123 38.000 -0.108 0.000 1.387 87 I HN -0.090 nan 8.210 nan 0.000 0.475 88 V N 6.194 126.080 119.914 -0.047 0.000 2.638 88 V HA 0.422 4.542 4.120 0.000 0.000 0.306 88 V C -0.362 175.717 176.094 -0.026 0.000 1.052 88 V CA -0.751 61.531 62.300 -0.030 0.000 0.885 88 V CB 2.292 34.101 31.823 -0.023 0.000 0.999 88 V HN 0.790 nan 8.190 nan 0.000 0.424 89 D N 2.089 122.479 120.400 -0.016 0.000 2.621 89 D HA 0.330 4.970 4.640 0.000 0.000 0.255 89 D C 0.903 177.200 176.300 -0.005 0.000 1.122 89 D CA -0.700 53.295 54.000 -0.008 0.000 1.096 89 D CB 1.282 42.083 40.800 0.001 0.000 1.282 89 D HN 0.325 nan 8.370 nan 0.000 0.619 90 E N 0.149 120.347 120.200 -0.002 0.000 2.086 90 E HA -0.164 4.186 4.350 0.000 0.000 0.205 90 E C 2.011 178.612 176.600 0.001 0.000 1.027 90 E CA 2.574 58.973 56.400 -0.001 0.000 0.830 90 E CB -0.947 28.754 29.700 0.001 0.000 0.751 90 E HN 0.637 nan 8.360 nan 0.000 0.456 91 G N 0.438 109.240 108.800 0.004 0.000 2.511 91 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 91 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 91 G C 1.446 176.348 174.900 0.004 0.000 1.218 91 G CA 0.979 46.083 45.100 0.005 0.000 0.788 91 G HN 0.234 nan 8.290 nan 0.000 0.560 92 E N 0.947 121.148 120.200 0.002 0.000 2.097 92 E HA -0.184 4.166 4.350 0.000 0.000 0.196 92 E C 2.924 179.523 176.600 -0.001 0.000 1.000 92 E CA 1.204 57.604 56.400 0.001 0.000 0.804 92 E CB -0.756 28.942 29.700 -0.003 0.000 0.740 92 E HN 0.362 nan 8.360 nan 0.000 0.454 93 A N 0.785 123.603 122.820 -0.003 0.000 1.883 93 A HA -0.217 4.103 4.320 0.000 0.000 0.217 93 A C 2.458 180.041 177.584 -0.002 0.000 1.186 93 A CA 2.259 54.293 52.037 -0.004 0.000 0.624 93 A CB -0.790 18.207 19.000 -0.006 0.000 0.822 93 A HN 0.283 nan 8.150 nan 0.000 0.444 94 S N -0.633 115.067 115.700 -0.000 0.000 2.368 94 S HA -0.162 4.308 4.470 0.000 0.000 0.224 94 S C 2.154 176.755 174.600 0.002 0.000 1.029 94 S CA 1.470 59.671 58.200 0.001 0.000 0.988 94 S CB -0.294 62.907 63.200 0.002 0.000 0.838 94 S HN 0.651 nan 8.310 nan 0.000 0.462 95 R N 0.619 121.121 120.500 0.003 0.000 2.119 95 R HA 0.164 4.504 4.340 0.000 0.000 0.222 95 R C 1.661 177.964 176.300 0.004 0.000 1.088 95 R CA 1.431 57.533 56.100 0.005 0.000 0.984 95 R CB -0.394 29.910 30.300 0.007 0.000 0.884 95 R HN 0.525 nan 8.270 nan 0.000 0.447 96 N N -0.068 118.633 118.700 0.003 0.000 2.299 96 N HA 0.065 4.806 4.740 0.000 0.000 0.187 96 N C 0.186 175.696 175.510 0.001 0.000 1.099 96 N CA 0.239 53.290 53.050 0.002 0.000 0.867 96 N CB 0.979 39.467 38.487 0.001 0.000 0.974 96 N HN 0.253 nan 8.380 nan 0.000 0.477 97 G N 2.012 110.812 108.800 0.000 0.000 2.324 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 97 G C -0.553 174.346 174.900 -0.002 0.000 1.079 97 G CA -0.039 45.060 45.100 -0.001 0.000 1.026 97 G HN 0.128 nan 8.290 nan 0.000 0.506 98 K N 0.181 120.579 120.400 -0.003 0.000 2.164 98 K HA 0.369 4.689 4.320 0.000 0.000 0.258 98 K C 0.652 177.248 176.600 -0.006 0.000 0.951 98 K CA -0.230 56.054 56.287 -0.005 0.000 0.844 98 K CB 1.575 34.070 32.500 -0.007 0.000 1.099 98 K HN 0.322 nan 8.250 nan 0.000 0.435 99 D N -0.150 120.246 120.400 -0.006 0.000 2.324 99 D HA 0.168 4.808 4.640 0.000 0.000 0.235 99 D C 0.012 176.307 176.300 -0.008 0.000 1.095 99 D CA -0.207 53.789 54.000 -0.006 0.000 0.871 99 D CB 0.323 41.120 40.800 -0.006 0.000 0.906 99 D HN 0.516 nan 8.370 nan 0.000 0.522 100 A N -0.771 122.043 122.820 -0.009 0.000 2.515 100 A HA 0.656 4.976 4.320 0.000 0.000 0.292 100 A C -0.716 176.860 177.584 -0.014 0.000 1.065 100 A CA -0.494 51.536 52.037 -0.012 0.000 0.641 100 A CB 0.695 19.688 19.000 -0.012 0.000 1.306 100 A HN 0.344 nan 8.150 nan 0.000 0.441 101 T N -1.359 113.185 114.554 -0.017 0.000 2.906 101 T HA 0.688 5.038 4.350 0.000 0.000 0.295 101 T C -0.291 174.394 174.700 -0.026 0.000 1.075 101 T CA -0.018 62.070 62.100 -0.021 0.000 1.005 101 T CB 1.769 70.626 68.868 -0.019 0.000 1.136 101 T HN 1.485 nan 8.240 nan 0.000 0.498 102 N N 0.667 119.347 118.700 -0.033 0.000 2.081 102 N HA 0.132 4.872 4.740 0.000 0.000 0.230 102 N C -0.223 175.256 175.510 -0.052 0.000 1.351 102 N CA -0.458 52.569 53.050 -0.039 0.000 0.840 102 N CB -0.050 38.413 38.487 -0.040 0.000 1.189 102 N HN 0.765 nan 8.380 nan 0.000 0.503 103 I N 1.690 122.230 120.570 -0.050 0.000 2.638 103 I HA 0.092 4.262 4.170 0.000 0.000 0.286 103 I C 0.095 176.213 176.117 0.001 0.000 1.088 103 I CA -0.419 60.847 61.300 -0.056 0.000 1.397 103 I CB 0.802 38.781 38.000 -0.036 0.000 1.414 103 I HN 0.152 nan 8.210 nan 0.000 0.566 104 H N 8.813 127.842 119.070 -0.068 0.000 2.646 104 H HA 0.234 4.790 4.556 0.000 0.000 0.325 104 H C -1.877 173.552 175.328 0.167 0.000 1.075 104 H CA -1.940 54.148 56.048 0.066 0.000 1.421 104 H CB 1.585 31.424 29.762 0.129 0.000 1.461 104 H HN 0.411 nan 8.280 nan 0.000 0.525 105 P HA -0.162 nan 4.420 nan 0.000 0.222 105 P C 0.925 178.381 177.300 0.260 0.000 1.142 105 P CA 0.935 64.100 63.100 0.108 0.000 0.788 105 P CB 0.460 32.136 31.700 -0.041 0.000 0.767 106 K N -1.075 119.662 120.400 0.562 0.000 2.426 106 K HA 0.129 4.449 4.320 0.000 0.000 0.193 106 K C 0.459 177.043 176.600 -0.027 0.000 1.028 106 K CA 0.077 56.495 56.287 0.219 0.000 1.047 106 K CB -0.146 32.407 32.500 0.089 0.000 0.821 106 K HN 0.209 nan 8.250 nan 0.000 0.513 107 F N 1.339 121.332 119.950 0.072 0.000 2.458 107 F HA 0.384 4.911 4.527 0.000 0.000 0.330 107 F C 0.686 176.479 175.800 -0.012 0.000 1.082 107 F CA -1.143 56.849 58.000 -0.014 0.000 0.995 107 F CB 1.108 40.043 39.000 -0.109 0.000 1.170 107 F HN -0.173 nan 8.300 nan 0.000 0.478 108 R N 2.286 122.866 120.500 0.133 0.000 2.740 108 R HA 0.784 5.124 4.340 0.000 0.000 0.282 108 R C -1.508 174.820 176.300 0.047 0.000 0.969 108 R CA -0.727 55.417 56.100 0.074 0.000 0.918 108 R CB 1.728 32.051 30.300 0.040 0.000 1.175 108 R HN 0.639 nan 8.270 nan 0.000 0.464 109 I N 1.456 122.042 120.570 0.028 0.000 2.440 109 I HA 0.353 4.523 4.170 0.000 0.000 0.294 109 I C 0.157 176.286 176.117 0.019 0.000 0.995 109 I CA -0.271 61.033 61.300 0.007 0.000 1.306 109 I CB 1.781 39.783 38.000 0.004 0.000 1.407 109 I HN 0.842 nan 8.210 nan 0.000 0.501 110 S N 2.641 118.355 115.700 0.024 0.000 2.755 110 S HA 0.605 5.075 4.470 0.000 0.000 0.286 110 S C -0.610 174.049 174.600 0.098 0.000 1.207 110 S CA -0.277 57.959 58.200 0.061 0.000 0.892 110 S CB 1.186 64.432 63.200 0.078 0.000 1.240 110 S HN 0.774 nan 8.310 nan 0.000 0.525 111 G N 0.788 109.661 108.800 0.121 0.000 2.476 111 G HA2 0.468 4.428 3.960 0.000 0.000 0.286 111 G HA3 0.468 4.428 3.960 0.000 0.000 0.286 111 G C 0.565 175.589 174.900 0.207 0.000 1.177 111 G CA -0.476 44.702 45.100 0.130 0.000 0.870 111 G HN 0.599 nan 8.290 nan 0.000 0.528 112 L N 1.990 123.296 121.223 0.137 0.000 2.265 112 L HA 0.042 4.382 4.340 0.000 0.000 0.215 112 L C 2.678 179.466 176.870 -0.137 0.000 1.117 112 L CA 2.227 57.079 54.840 0.020 0.000 0.782 112 L CB -0.797 41.208 42.059 -0.089 0.000 0.914 112 L HN 0.635 nan 8.230 nan 0.000 0.441 113 G N -1.477 107.298 108.800 -0.042 0.000 2.450 113 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 113 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 113 G C 1.376 176.240 174.900 -0.059 0.000 1.130 113 G CA 0.383 45.449 45.100 -0.058 0.000 0.760 113 G HN 0.423 nan 8.290 nan 0.000 0.557 114 Q N -0.450 119.363 119.800 0.020 0.000 2.291 114 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 114 Q C 2.447 178.389 176.000 -0.098 0.000 0.976 114 Q CA 0.596 56.447 55.803 0.080 0.000 0.875 114 Q CB -0.261 28.636 28.738 0.265 0.000 0.927 114 Q HN 0.535 nan 8.270 nan 0.000 0.450 115 L N -0.361 120.525 121.223 -0.561 0.000 2.007 115 L HA -0.083 4.257 4.340 0.000 0.000 0.205 115 L C 2.161 178.792 176.870 -0.397 0.000 1.073 115 L CA 1.358 55.632 54.840 -0.943 0.000 0.744 115 L CB -0.848 40.251 42.059 -1.599 0.000 0.898 115 L HN -0.098 nan 8.230 nan 0.000 0.435 116 V N 0.295 120.020 119.914 -0.315 0.000 2.324 116 V HA -0.283 3.837 4.120 0.000 0.000 0.250 116 V C 2.763 178.796 176.094 -0.102 0.000 1.060 116 V CA 1.968 64.159 62.300 -0.182 0.000 1.042 116 V CB -0.848 30.887 31.823 -0.147 0.000 0.650 116 V HN 0.543 nan 8.190 nan 0.000 0.450 117 E N 0.355 120.520 120.200 -0.059 0.000 2.070 117 E HA -0.279 4.071 4.350 0.000 0.000 0.197 117 E C 2.323 178.957 176.600 0.057 0.000 1.004 117 E CA 1.942 58.353 56.400 0.018 0.000 0.805 117 E CB -0.313 29.436 29.700 0.081 0.000 0.744 117 E HN 0.561 nan 8.360 nan 0.000 0.451 118 A N 0.972 123.873 122.820 0.135 0.000 1.930 118 A HA -0.055 4.265 4.320 0.000 0.000 0.217 118 A C 2.422 180.011 177.584 0.009 0.000 1.175 118 A CA 2.055 54.236 52.037 0.239 0.000 0.627 118 A CB -0.624 18.573 19.000 0.328 0.000 0.815 118 A HN 0.329 nan 8.150 nan 0.000 0.443 119 A N 0.001 122.798 122.820 -0.038 0.000 1.948 119 A HA -0.132 4.188 4.320 0.000 0.000 0.220 119 A C 2.087 179.612 177.584 -0.097 0.000 1.177 119 A CA 1.693 53.689 52.037 -0.069 0.000 0.636 119 A CB -0.577 18.369 19.000 -0.090 0.000 0.815 119 A HN 0.542 nan 8.150 nan 0.000 0.449 120 I N -1.216 119.287 120.570 -0.111 0.000 2.333 120 I HA -0.165 4.005 4.170 0.000 0.000 0.246 120 I C 2.497 178.493 176.117 -0.202 0.000 1.106 120 I CA 0.809 62.032 61.300 -0.129 0.000 1.411 120 I CB -0.388 37.551 38.000 -0.102 0.000 1.082 120 I HN 0.270 nan 8.210 nan 0.000 0.420 121 Q N 1.118 120.723 119.800 -0.325 0.000 2.172 121 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 121 Q C 0.981 176.661 176.000 -0.533 0.000 0.964 121 Q CA 0.704 56.164 55.803 -0.570 0.000 0.855 121 Q CB -0.285 27.710 28.738 -1.239 0.000 0.918 121 Q HN 0.455 nan 8.270 nan 0.000 0.444 122 A N 1.133 123.722 122.820 -0.384 0.000 2.286 122 A HA 0.181 4.501 4.320 0.000 0.000 0.286 122 A C 0.482 177.955 177.584 -0.185 0.000 1.097 122 A CA -0.455 51.447 52.037 -0.225 0.000 0.821 122 A CB 0.532 19.505 19.000 -0.045 0.000 1.076 122 A HN 0.021 nan 8.150 nan 0.000 0.490 123 D N 0.174 120.445 120.400 -0.215 0.000 2.194 123 D HA 0.011 4.651 4.640 0.000 0.000 0.204 123 D C 0.081 176.276 176.300 -0.176 0.000 0.964 123 D CA 1.053 54.928 54.000 -0.208 0.000 0.846 123 D CB 0.241 40.883 40.800 -0.263 0.000 0.962 123 D HN 0.317 nan 8.370 nan 0.000 0.490 124 R N 0.578 120.970 120.500 -0.180 0.000 2.628 124 R HA 0.393 4.733 4.340 0.000 0.000 0.288 124 R C -1.049 175.315 176.300 0.106 0.000 0.980 124 R CA -0.879 55.207 56.100 -0.024 0.000 0.891 124 R CB 2.072 32.405 30.300 0.055 0.000 1.188 124 R HN -0.024 nan 8.270 nan 0.000 0.450 125 L N 3.283 124.539 121.223 0.055 0.000 2.301 125 L HA 0.378 4.718 4.340 0.000 0.000 0.278 125 L C -1.088 175.774 176.870 -0.013 0.000 1.022 125 L CA -0.539 54.323 54.840 0.037 0.000 0.854 125 L CB 1.439 43.489 42.059 -0.015 0.000 1.226 125 L HN 0.312 nan 8.230 nan 0.000 0.429 126 V N 5.885 125.782 119.914 -0.029 0.000 2.350 126 V HA 0.412 4.532 4.120 0.000 0.000 0.276 126 V C 0.034 175.984 176.094 -0.240 0.000 1.028 126 V CA -0.680 61.474 62.300 -0.245 0.000 0.860 126 V CB 1.369 32.901 31.823 -0.485 0.000 0.990 126 V HN 0.453 nan 8.190 nan 0.000 0.453 127 V N 6.026 125.744 119.914 -0.325 0.000 2.370 127 V HA 0.477 4.597 4.120 0.000 0.000 0.279 127 V C -0.481 175.390 176.094 -0.371 0.000 1.029 127 V CA -0.290 61.890 62.300 -0.200 0.000 0.870 127 V CB 1.087 32.848 31.823 -0.103 0.000 0.984 127 V HN 0.657 nan 8.190 nan 0.000 0.451 128 F N 3.467 123.387 119.950 -0.050 0.000 2.426 128 F HA 0.831 5.358 4.527 0.000 0.000 0.348 128 F C 0.789 176.590 175.800 0.001 0.000 1.124 128 F CA -0.144 57.841 58.000 -0.025 0.000 1.008 128 F CB 1.911 40.908 39.000 -0.005 0.000 1.139 128 F HN 0.655 nan 8.300 nan 0.000 0.452 129 G N 1.641 110.510 108.800 0.116 0.000 2.772 129 G HA2 0.253 4.213 3.960 0.000 0.000 0.284 129 G HA3 0.253 4.213 3.960 0.000 0.000 0.284 129 G C -1.669 173.215 174.900 -0.027 0.000 1.217 129 G CA -0.456 44.665 45.100 0.034 0.000 0.831 129 G HN 0.369 nan 8.290 nan 0.000 0.523 130 D N 0.000 120.325 120.400 -0.126 0.000 6.856 130 D HA 0.000 4.640 4.640 0.000 0.000 0.175 130 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 130 D CB 0.000 40.633 40.800 -0.278 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683