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 3hwe_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL XXXLKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 0.000 0.000 1.055 5 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5 S CB 0.000 63.218 63.200 0.029 0.000 0.593 6 D N 0.908 121.309 120.400 0.001 0.000 2.252 6 D HA 0.677 5.318 4.640 0.000 0.000 0.245 6 D C -0.938 175.352 176.300 -0.018 0.000 1.009 6 D CA -0.319 53.673 54.000 -0.012 0.000 0.870 6 D CB 1.271 42.068 40.800 -0.005 0.000 1.251 6 D HN 0.295 nan 8.370 nan 0.000 0.460 7 L N 0.980 122.179 121.223 -0.040 0.000 2.362 7 L HA 0.462 4.802 4.340 0.000 0.000 0.271 7 L C 0.240 177.090 176.870 -0.033 0.000 1.002 7 L CA -1.082 53.726 54.840 -0.053 0.000 0.818 7 L CB 2.073 44.068 42.059 -0.106 0.000 1.298 7 L HN 0.192 nan 8.230 nan 0.000 0.420 8 I N 3.776 124.323 120.570 -0.039 0.000 2.668 8 I HA 0.034 4.204 4.170 0.000 0.000 0.285 8 I C -1.874 174.302 176.117 0.098 0.000 1.168 8 I CA -1.215 60.089 61.300 0.006 0.000 1.424 8 I CB 0.348 38.334 38.000 -0.024 0.000 1.377 8 I HN 0.290 nan 8.210 nan 0.000 0.560 9 P HA 0.092 nan 4.420 nan 0.000 0.269 9 P C -0.646 176.637 177.300 -0.028 0.000 1.209 9 P CA -0.368 62.739 63.100 0.011 0.000 0.776 9 P CB 0.588 32.262 31.700 -0.042 0.000 0.876 10 A N 4.491 127.269 122.820 -0.070 0.000 2.477 10 A HA 0.407 4.727 4.320 0.000 0.000 0.246 10 A C -1.781 175.595 177.584 -0.346 0.000 1.078 10 A CA -0.761 51.070 52.037 -0.343 0.000 0.770 10 A CB -1.106 17.838 19.000 -0.092 0.000 1.011 10 A HN 0.442 nan 8.150 nan 0.000 0.494 11 P HA 0.387 nan 4.420 nan 0.000 0.278 11 P C -2.713 174.431 177.300 -0.261 0.000 1.258 11 P CA -1.471 61.417 63.100 -0.353 0.000 0.811 11 P CB -0.195 31.239 31.700 -0.444 0.000 1.063 12 P HA 0.030 nan 4.420 nan 0.000 0.269 12 P C 1.195 178.381 177.300 -0.190 0.000 1.209 12 P CA -0.180 62.826 63.100 -0.156 0.000 0.776 12 P CB 0.464 32.089 31.700 -0.124 0.000 0.876 13 L N 1.472 122.607 121.223 -0.145 0.000 2.362 13 L HA -0.132 4.208 4.340 0.000 0.000 0.219 13 L C 2.750 179.528 176.870 -0.153 0.000 1.134 13 L CA 2.095 56.840 54.840 -0.158 0.000 0.807 13 L CB -2.315 39.693 42.059 -0.084 0.000 0.927 13 L HN 0.703 nan 8.230 nan 0.000 0.447 14 S N -1.597 114.029 115.700 -0.123 0.000 2.419 14 S HA -0.203 4.267 4.470 0.000 0.000 0.233 14 S C 1.914 176.446 174.600 -0.113 0.000 1.016 14 S CA 0.924 59.063 58.200 -0.102 0.000 0.974 14 S CB -0.418 62.734 63.200 -0.080 0.000 0.786 14 S HN 0.639 nan 8.310 nan 0.000 0.492 15 K N 0.698 121.005 120.400 -0.155 0.000 2.432 15 K HA 0.176 4.496 4.320 0.000 0.000 0.196 15 K C -0.351 176.151 176.600 -0.162 0.000 1.038 15 K CA 0.268 56.458 56.287 -0.161 0.000 0.986 15 K CB 0.123 32.494 32.500 -0.214 0.000 0.782 15 K HN 0.254 nan 8.250 nan 0.000 0.485 16 V N 4.152 123.932 119.914 -0.222 0.000 2.318 16 V HA 0.159 4.279 4.120 0.000 0.000 0.271 16 V C -2.228 173.805 176.094 -0.102 0.000 1.030 16 V CA -1.930 60.249 62.300 -0.201 0.000 0.844 16 V CB 0.897 32.383 31.823 -0.562 0.000 1.015 16 V HN 0.054 nan 8.190 nan 0.000 0.460 17 P HA 0.306 nan 4.420 nan 0.000 0.273 17 P C -0.901 176.347 177.300 -0.087 0.000 1.250 17 P CA -0.489 62.576 63.100 -0.058 0.000 0.793 17 P CB 0.713 32.380 31.700 -0.056 0.000 1.011 18 L N 0.733 121.906 121.223 -0.084 0.000 2.385 18 L HA 0.416 4.756 4.340 0.000 0.000 0.273 18 L C -0.547 176.281 176.870 -0.071 0.000 0.990 18 L CA -1.005 53.775 54.840 -0.101 0.000 0.821 18 L CB 1.640 43.636 42.059 -0.105 0.000 1.279 18 L HN 0.185 nan 8.230 nan 0.000 0.412 19 Q N 3.215 122.971 119.800 -0.073 0.000 2.247 19 Q HA 0.085 4.425 4.340 0.000 0.000 0.288 19 Q C -0.705 175.336 176.000 0.069 0.000 1.079 19 Q CA 0.820 56.627 55.803 0.007 0.000 0.932 19 Q CB 0.338 29.112 28.738 0.059 0.000 1.133 19 Q HN 0.646 nan 8.270 nan 0.000 0.377 20 Q N 3.701 123.541 119.800 0.066 0.000 2.337 20 Q HA 0.010 4.350 4.340 0.000 0.000 0.270 20 Q C -0.133 175.949 176.000 0.137 0.000 1.002 20 Q CA 0.156 56.006 55.803 0.078 0.000 0.888 20 Q CB 0.441 29.212 28.738 0.055 0.000 1.222 20 Q HN 0.844 nan 8.270 nan 0.000 0.400 21 N N 1.923 120.698 118.700 0.125 0.000 2.671 21 N HA -0.232 4.508 4.740 0.000 0.000 0.261 21 N C -1.479 174.152 175.510 0.202 0.000 1.053 21 N CA 0.344 53.471 53.050 0.129 0.000 0.732 21 N CB -1.120 37.420 38.487 0.088 0.000 0.887 21 N HN 0.581 nan 8.380 nan 0.000 0.546 22 F N 1.400 121.406 119.950 0.094 0.000 2.484 22 F HA 0.253 4.780 4.527 0.000 0.000 0.360 22 F C 0.592 176.481 175.800 0.149 0.000 1.101 22 F CA -0.049 58.053 58.000 0.170 0.000 1.251 22 F CB 0.601 39.651 39.000 0.084 0.000 1.132 22 F HN 0.169 nan 8.300 nan 0.000 0.570 23 Q N 5.951 125.356 119.800 -0.659 0.000 2.368 23 Q HA 0.131 4.471 4.340 0.000 0.000 0.263 23 Q C 0.282 175.883 176.000 -0.665 0.000 1.009 23 Q CA -0.530 54.923 55.803 -0.584 0.000 0.818 23 Q CB 1.373 29.696 28.738 -0.692 0.000 1.239 23 Q HN 0.775 nan 8.270 nan 0.000 0.464 24 D N 2.354 122.630 120.400 -0.208 0.000 2.117 24 D HA -0.212 4.428 4.640 0.000 0.000 0.198 24 D C 1.134 177.571 176.300 0.229 0.000 0.982 24 D CA 1.261 55.389 54.000 0.214 0.000 0.828 24 D CB -0.225 40.755 40.800 0.300 0.000 0.967 24 D HN 0.511 nan 8.370 nan 0.000 0.464 25 N N 0.750 119.483 118.700 0.054 0.000 2.364 25 N HA -0.210 4.530 4.740 0.000 0.000 0.183 25 N C 1.515 177.049 175.510 0.040 0.000 1.022 25 N CA 0.959 54.039 53.050 0.049 0.000 0.883 25 N CB -0.386 38.094 38.487 -0.011 0.000 0.965 25 N HN 0.377 nan 8.380 nan 0.000 0.438 26 Q N -1.145 118.635 119.800 -0.033 0.000 2.376 26 Q HA 0.174 4.514 4.340 0.000 0.000 0.206 26 Q C 0.990 177.138 176.000 0.246 0.000 0.921 26 Q CA 0.120 55.905 55.803 -0.029 0.000 0.911 26 Q CB 0.044 28.577 28.738 -0.342 0.000 1.032 26 Q HN 0.350 nan 8.270 nan 0.000 0.510 27 F N 2.162 122.250 119.950 0.229 0.000 2.710 27 F HA 0.012 4.539 4.527 0.000 0.000 0.298 27 F C 1.072 177.101 175.800 0.381 0.000 1.137 27 F CA -0.174 58.081 58.000 0.426 0.000 1.444 27 F CB 0.426 39.670 39.000 0.408 0.000 1.111 27 F HN -0.015 nan 8.300 nan 0.000 0.580 28 Q N 0.809 120.845 119.800 0.393 0.000 2.432 28 Q HA 0.462 4.802 4.340 0.000 0.000 0.264 28 Q C 0.332 176.369 176.000 0.060 0.000 1.035 28 Q CA 0.444 56.452 55.803 0.341 0.000 0.908 28 Q CB 1.028 29.954 28.738 0.314 0.000 1.280 28 Q HN 0.329 nan 8.270 nan 0.000 0.455 29 G N 0.977 109.803 108.800 0.044 0.000 2.318 29 G HA2 -0.131 3.829 3.960 0.000 0.000 0.367 29 G HA3 -0.131 3.829 3.960 0.000 0.000 0.367 29 G C -1.636 173.132 174.900 -0.219 0.000 1.260 29 G CA -0.434 44.581 45.100 -0.142 0.000 1.055 29 G HN 0.801 nan 8.290 nan 0.000 0.484 30 K N -0.612 119.556 120.400 -0.387 0.000 2.156 30 K HA 0.617 4.937 4.320 0.000 0.000 0.271 30 K C -1.198 174.983 176.600 -0.698 0.000 0.995 30 K CA -0.713 55.329 56.287 -0.408 0.000 0.890 30 K CB 0.864 33.138 32.500 -0.376 0.000 1.073 30 K HN 0.470 nan 8.250 nan 0.000 0.454 31 W N 2.886 123.900 121.300 -0.476 0.000 2.819 31 W HA 0.332 4.992 4.660 0.000 0.000 0.337 31 W C -1.083 175.148 176.519 -0.481 0.000 1.077 31 W CA -0.636 56.412 57.345 -0.495 0.000 1.226 31 W CB 1.019 30.035 29.460 -0.740 0.000 1.419 31 W HN 0.411 nan 8.180 nan 0.000 0.502 32 Y N 1.383 121.777 120.300 0.157 0.000 2.320 32 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 32 Y C 0.455 176.444 175.900 0.148 0.000 1.055 32 Y CA -1.073 57.079 58.100 0.087 0.000 1.143 32 Y CB 0.820 39.316 38.460 0.061 0.000 1.193 32 Y HN -0.005 nan 8.280 nan 0.000 0.477 33 V N 5.449 125.440 119.914 0.128 0.000 2.302 33 V HA -0.034 4.087 4.120 0.000 0.000 0.244 33 V C 0.992 177.113 176.094 0.046 0.000 1.160 33 V CA 0.058 62.371 62.300 0.022 0.000 1.127 33 V CB -0.424 31.161 31.823 -0.396 0.000 1.253 33 V HN 0.869 nan 8.190 nan 0.000 0.496 34 V N 2.062 122.036 119.914 0.099 0.000 3.129 34 V HA 0.451 4.571 4.120 0.000 0.000 0.259 34 V C 0.889 177.048 176.094 0.107 0.000 1.116 34 V CA 1.105 63.480 62.300 0.126 0.000 1.127 34 V CB -0.176 31.744 31.823 0.161 0.000 0.742 34 V HN 0.682 nan 8.190 nan 0.000 0.474 35 G N -0.342 108.386 108.800 -0.120 0.000 2.667 35 G HA2 0.671 4.631 3.960 0.000 0.000 0.298 35 G HA3 0.671 4.631 3.960 0.000 0.000 0.298 35 G C -1.911 172.856 174.900 -0.221 0.000 1.377 35 G CA -0.638 44.260 45.100 -0.337 0.000 0.964 35 G HN 0.238 nan 8.290 nan 0.000 0.493 36 L N 0.824 122.033 121.223 -0.024 0.000 2.505 36 L HA 0.758 5.098 4.340 0.000 0.000 0.266 36 L C -0.718 176.231 176.870 0.131 0.000 0.954 36 L CA -0.828 54.067 54.840 0.091 0.000 0.852 36 L CB 1.960 44.050 42.059 0.050 0.000 1.282 36 L HN 0.876 nan 8.230 nan 0.000 0.403 37 A N 2.981 125.912 122.820 0.185 0.000 2.455 37 A HA 0.976 5.296 4.320 0.000 0.000 0.300 37 A C -0.659 176.917 177.584 -0.013 0.000 1.040 37 A CA 0.075 52.137 52.037 0.042 0.000 0.697 37 A CB 2.039 20.981 19.000 -0.097 0.000 1.265 37 A HN 0.906 nan 8.150 nan 0.000 0.407 38 G N 0.767 109.489 108.800 -0.130 0.000 2.377 38 G HA2 0.428 4.388 3.960 0.000 0.000 0.297 38 G HA3 0.428 4.388 3.960 0.000 0.000 0.297 38 G C 0.023 174.643 174.900 -0.467 0.000 1.547 38 G CA 0.042 44.885 45.100 -0.428 0.000 0.833 38 G HN 1.178 nan 8.290 nan 0.000 0.583 39 N N -0.483 117.703 118.700 -0.857 0.000 2.443 39 N HA 0.031 4.771 4.740 0.000 0.000 0.184 39 N C 1.616 176.992 175.510 -0.223 0.000 1.037 39 N CA 1.867 54.561 53.050 -0.593 0.000 0.896 39 N CB 0.004 38.227 38.487 -0.440 0.000 0.959 39 N HN 0.878 nan 8.380 nan 0.000 0.442 40 A N -0.198 122.565 122.820 -0.095 0.000 2.348 40 A HA 0.335 4.655 4.320 0.000 0.000 0.224 40 A C 0.346 177.951 177.584 0.035 0.000 1.227 40 A CA -0.384 51.679 52.037 0.043 0.000 0.885 40 A CB 0.155 19.188 19.000 0.055 0.000 0.933 40 A HN 0.153 nan 8.150 nan 0.000 0.506 41 I N 1.181 121.785 120.570 0.058 0.000 2.365 41 I HA 0.386 4.556 4.170 0.000 0.000 0.291 41 I C -0.621 175.529 176.117 0.056 0.000 1.004 41 I CA -0.324 60.998 61.300 0.036 0.000 1.311 41 I CB 0.832 38.834 38.000 0.004 0.000 1.401 41 I HN -0.107 nan 8.210 nan 0.000 0.491 42 L N 4.754 125.944 121.223 -0.055 0.000 2.408 42 L HA 0.641 4.981 4.340 0.000 0.000 0.268 42 L C 0.664 177.472 176.870 -0.102 0.000 0.986 42 L CA -1.021 53.718 54.840 -0.168 0.000 0.820 42 L CB 1.562 43.527 42.059 -0.157 0.000 1.303 42 L HN 0.883 nan 8.230 nan 0.000 0.411 43 R N 0.076 120.509 120.500 -0.110 0.000 2.370 43 R HA 0.633 4.973 4.340 0.000 0.000 0.309 43 R C 0.238 176.513 176.300 -0.042 0.000 1.059 43 R CA 0.345 56.418 56.100 -0.045 0.000 0.981 43 R CB -0.359 29.927 30.300 -0.024 0.000 0.972 43 R HN 1.262 nan 8.270 nan 0.000 0.437 44 E N 1.080 121.268 120.200 -0.020 0.000 2.518 44 E HA 0.446 4.796 4.350 0.000 0.000 0.240 44 E C 0.741 177.340 176.600 -0.003 0.000 0.996 44 E CA 0.129 56.519 56.400 -0.018 0.000 0.768 44 E CB 0.247 29.933 29.700 -0.024 0.000 1.329 44 E HN 0.911 nan 8.360 nan 0.000 0.408 45 D N 1.034 121.435 120.400 0.000 0.000 2.218 45 D HA -0.120 4.520 4.640 0.000 0.000 0.204 45 D C 2.149 178.452 176.300 0.006 0.000 0.976 45 D CA 2.350 56.355 54.000 0.008 0.000 0.853 45 D CB -0.606 40.199 40.800 0.007 0.000 0.939 45 D HN 0.735 nan 8.370 nan 0.000 0.481 46 K N -0.112 120.287 120.400 -0.001 0.000 2.002 46 K HA -0.025 4.295 4.320 0.000 0.000 0.209 46 K C 1.291 177.889 176.600 -0.002 0.000 1.048 46 K CA 1.667 57.952 56.287 -0.003 0.000 0.930 46 K CB -0.354 32.141 32.500 -0.009 0.000 0.714 46 K HN 0.515 nan 8.250 nan 0.000 0.438 47 D N 0.058 120.455 120.400 -0.004 0.000 2.441 47 D HA 0.325 4.965 4.640 0.000 0.000 0.287 47 D C -2.878 173.424 176.300 0.004 0.000 1.198 47 D CA -2.094 51.903 54.000 -0.004 0.000 0.894 47 D CB 1.003 41.793 40.800 -0.017 0.000 1.070 47 D HN 0.177 nan 8.370 nan 0.000 0.499 48 P HA 0.233 nan 4.420 nan 0.000 0.269 48 P C -0.340 176.985 177.300 0.042 0.000 1.209 48 P CA -0.127 62.993 63.100 0.033 0.000 0.776 48 P CB 0.392 32.119 31.700 0.044 0.000 0.876 49 Q N 2.550 122.382 119.800 0.053 0.000 2.255 49 Q HA 0.053 4.393 4.340 0.000 0.000 0.280 49 Q C 0.188 176.248 176.000 0.099 0.000 1.068 49 Q CA 0.328 56.171 55.803 0.068 0.000 0.911 49 Q CB -0.577 28.208 28.738 0.078 0.000 1.157 49 Q HN 0.393 nan 8.270 nan 0.000 0.380 50 K N 1.722 122.187 120.400 0.108 0.000 2.185 50 K HA 0.447 4.768 4.320 0.000 0.000 0.271 50 K C 0.346 177.064 176.600 0.197 0.000 1.013 50 K CA -0.394 55.978 56.287 0.142 0.000 0.943 50 K CB 1.131 33.723 32.500 0.153 0.000 0.998 50 K HN 0.867 nan 8.250 nan 0.000 0.468 51 M N 3.968 123.676 119.600 0.181 0.000 2.228 51 M HA 0.110 4.590 4.480 0.000 0.000 0.351 51 M C -1.118 175.344 176.300 0.269 0.000 1.233 51 M CA 0.108 55.521 55.300 0.188 0.000 1.129 51 M CB 0.246 32.921 32.600 0.125 0.000 1.604 51 M HN 0.568 nan 8.290 nan 0.000 0.457 52 Y N 3.147 123.537 120.300 0.150 0.000 2.576 52 Y HA 0.896 5.446 4.550 0.000 0.000 0.346 52 Y C -1.413 174.590 175.900 0.172 0.000 1.018 52 Y CA -1.267 56.915 58.100 0.137 0.000 1.050 52 Y CB 0.850 39.359 38.460 0.081 0.000 1.280 52 Y HN 0.759 nan 8.280 nan 0.000 0.474 53 A N 1.062 123.976 122.820 0.156 0.000 2.330 53 A HA 0.874 5.194 4.320 0.000 0.000 0.329 53 A C -0.949 176.674 177.584 0.066 0.000 1.135 53 A CA -0.772 51.257 52.037 -0.014 0.000 0.817 53 A CB 1.183 20.125 19.000 -0.097 0.000 1.269 53 A HN 0.808 nan 8.150 nan 0.000 0.469 54 T N 0.856 115.389 114.554 -0.035 0.000 2.928 54 T HA 0.490 4.840 4.350 0.000 0.000 0.296 54 T C -0.908 173.752 174.700 -0.066 0.000 1.000 54 T CA -0.142 61.955 62.100 -0.006 0.000 0.989 54 T CB 0.927 69.821 68.868 0.044 0.000 1.005 54 T HN 0.529 nan 8.240 nan 0.000 0.442 55 I N 3.313 123.823 120.570 -0.100 0.000 2.330 55 I HA 0.376 4.546 4.170 0.000 0.000 0.289 55 I C -0.809 175.236 176.117 -0.119 0.000 1.001 55 I CA -1.226 60.033 61.300 -0.068 0.000 1.193 55 I CB 0.067 38.036 38.000 -0.051 0.000 1.345 55 I HN 0.781 nan 8.210 nan 0.000 0.461 56 Y N 2.599 122.883 120.300 -0.027 0.000 2.676 56 Y HA 0.473 5.023 4.550 0.000 0.000 0.338 56 Y C 1.129 177.151 175.900 0.204 0.000 1.057 56 Y CA -0.349 57.776 58.100 0.042 0.000 1.314 56 Y CB 0.531 38.940 38.460 -0.085 0.000 1.164 56 Y HN 0.827 nan 8.280 nan 0.000 0.509 57 E N 4.919 125.267 120.200 0.248 0.000 2.070 57 E HA 0.241 4.591 4.350 0.000 0.000 0.282 57 E C -0.500 176.252 176.600 0.253 0.000 1.104 57 E CA -0.620 55.897 56.400 0.195 0.000 0.876 57 E CB 0.638 30.380 29.700 0.070 0.000 1.055 57 E HN 0.740 nan 8.360 nan 0.000 0.401 58 L N 3.469 124.823 121.223 0.219 0.000 2.485 58 L HA 0.166 4.506 4.340 0.000 0.000 0.279 58 L C 0.551 177.413 176.870 -0.015 0.000 1.124 58 L CA -0.037 54.804 54.840 0.002 0.000 0.888 58 L CB 0.492 42.552 42.059 0.002 0.000 1.217 58 L HN 0.573 nan 8.230 nan 0.000 0.464 59 K N 3.366 123.743 120.400 -0.038 0.000 2.138 59 K HA 0.047 4.367 4.320 0.000 0.000 0.251 59 K C 0.848 177.436 176.600 -0.021 0.000 1.015 59 K CA -0.421 55.857 56.287 -0.015 0.000 0.917 59 K CB 0.945 33.444 32.500 -0.001 0.000 1.021 59 K HN 0.596 nan 8.250 nan 0.000 0.485 60 E N 1.080 121.275 120.200 -0.008 0.000 2.110 60 E HA -0.213 4.137 4.350 0.000 0.000 0.193 60 E C 1.094 177.693 176.600 -0.002 0.000 0.988 60 E CA 1.621 58.018 56.400 -0.005 0.000 0.804 60 E CB 0.042 29.741 29.700 -0.002 0.000 0.745 60 E HN 0.566 nan 8.360 nan 0.000 0.458 61 D N -0.323 120.080 120.400 0.004 0.000 2.371 61 D HA -0.106 4.534 4.640 0.000 0.000 0.221 61 D C 1.081 177.393 176.300 0.020 0.000 0.986 61 D CA 1.488 55.497 54.000 0.015 0.000 0.899 61 D CB -0.194 40.620 40.800 0.023 0.000 0.902 61 D HN 0.176 nan 8.370 nan 0.000 0.530 62 K N -1.246 119.154 120.400 0.000 0.000 3.477 62 K HA -0.142 4.178 4.320 0.000 0.000 0.270 62 K C 0.831 177.429 176.600 -0.004 0.000 1.295 62 K CA 0.874 57.158 56.287 -0.006 0.000 0.941 62 K CB -2.685 29.836 32.500 0.035 0.000 1.419 62 K HN 0.358 nan 8.250 nan 0.000 0.509 63 S N -0.944 114.769 115.700 0.022 0.000 2.632 63 S HA 0.755 5.225 4.470 0.000 0.000 0.267 63 S C -0.011 174.582 174.600 -0.011 0.000 1.276 63 S CA -0.456 57.798 58.200 0.090 0.000 0.998 63 S CB 0.382 63.657 63.200 0.126 0.000 0.953 63 S HN 0.409 nan 8.310 nan 0.000 0.547 64 Y N 1.584 121.997 120.300 0.187 0.000 2.330 64 Y HA 0.269 4.819 4.550 0.000 0.000 0.336 64 Y C 0.905 176.789 175.900 -0.027 0.000 1.036 64 Y CA -0.339 57.830 58.100 0.116 0.000 1.125 64 Y CB 0.870 39.428 38.460 0.165 0.000 1.194 64 Y HN 0.575 nan 8.280 nan 0.000 0.469 65 N N 3.813 122.580 118.700 0.111 0.000 2.645 65 N HA 0.221 4.961 4.740 0.000 0.000 0.233 65 N C -1.541 173.877 175.510 -0.154 0.000 1.058 65 N CA -0.168 52.858 53.050 -0.040 0.000 0.942 65 N CB 0.530 39.003 38.487 -0.024 0.000 1.210 65 N HN 0.325 nan 8.380 nan 0.000 0.512 66 V N 2.450 122.144 119.914 -0.368 0.000 2.461 66 V HA 0.258 4.378 4.120 0.000 0.000 0.275 66 V C 0.640 176.506 176.094 -0.379 0.000 1.047 66 V CA -0.263 61.683 62.300 -0.590 0.000 0.955 66 V CB 1.154 32.292 31.823 -1.140 0.000 0.988 66 V HN 0.532 nan 8.190 nan 0.000 0.471 67 T N 3.645 118.047 114.554 -0.253 0.000 2.937 67 T HA 0.436 4.786 4.350 0.000 0.000 0.297 67 T C -0.563 174.147 174.700 0.017 0.000 0.991 67 T CA -0.271 61.778 62.100 -0.086 0.000 0.990 67 T CB 1.359 70.206 68.868 -0.035 0.000 0.991 67 T HN 0.601 nan 8.240 nan 0.000 0.440 68 S N 3.049 118.831 115.700 0.135 0.000 2.462 68 S HA 0.740 5.210 4.470 0.000 0.000 0.294 68 S C 0.178 174.884 174.600 0.176 0.000 1.144 68 S CA -0.529 57.797 58.200 0.210 0.000 1.088 68 S CB 1.118 64.504 63.200 0.311 0.000 1.009 68 S HN 0.995 nan 8.310 nan 0.000 0.484 69 V N 5.098 125.100 119.914 0.147 0.000 2.328 69 V HA 0.728 4.848 4.120 0.000 0.000 0.278 69 V C -0.448 175.693 176.094 0.079 0.000 1.021 69 V CA -0.622 61.677 62.300 -0.003 0.000 0.838 69 V CB 0.306 32.133 31.823 0.006 0.000 0.999 69 V HN 0.779 nan 8.190 nan 0.000 0.447 70 L N 1.936 123.150 121.223 -0.015 0.000 2.323 70 L HA 0.799 5.139 4.340 0.000 0.000 0.265 70 L C -0.569 176.344 176.870 0.071 0.000 1.012 70 L CA -0.740 54.132 54.840 0.054 0.000 0.820 70 L CB 2.091 44.098 42.059 -0.088 0.000 1.334 70 L HN 0.549 nan 8.230 nan 0.000 0.427 71 F N 1.195 121.119 119.950 -0.043 0.000 2.308 71 F HA 0.775 5.302 4.527 0.000 0.000 0.370 71 F C 0.040 175.815 175.800 -0.042 0.000 1.100 71 F CA -0.312 57.662 58.000 -0.043 0.000 1.108 71 F CB 0.508 39.504 39.000 -0.007 0.000 1.293 71 F HN 0.787 nan 8.300 nan 0.000 0.478 72 R N 3.358 123.666 120.500 -0.319 0.000 2.628 72 R HA 0.672 5.012 4.340 0.000 0.000 0.288 72 R C 0.413 176.507 176.300 -0.343 0.000 0.980 72 R CA -0.317 55.580 56.100 -0.339 0.000 0.891 72 R CB 0.708 30.895 30.300 -0.190 0.000 1.188 72 R HN 1.140 nan 8.270 nan 0.000 0.450 73 K N -0.278 119.926 120.400 -0.327 0.000 3.096 73 K HA 0.184 4.504 4.320 0.000 0.000 0.266 73 K C 1.158 177.617 176.600 -0.235 0.000 1.043 73 K CA 2.395 58.546 56.287 -0.225 0.000 0.758 73 K CB -3.160 29.261 32.500 -0.132 0.000 1.260 73 K HN 2.877 nan 8.250 nan 0.000 0.481 74 K N -1.587 118.559 120.400 -0.424 0.000 3.209 74 K HA -0.209 4.111 4.320 0.000 0.000 0.289 74 K C 0.194 176.817 176.600 0.038 0.000 1.191 74 K CA 2.485 58.625 56.287 -0.244 0.000 0.851 74 K CB -2.297 30.178 32.500 -0.041 0.000 1.242 74 K HN 1.529 nan 8.250 nan 0.000 0.480 75 K N -1.777 118.599 120.400 -0.040 0.000 2.536 75 K HA 0.587 4.907 4.320 0.000 0.000 0.269 75 K C -0.596 176.141 176.600 0.229 0.000 0.965 75 K CA -0.399 55.995 56.287 0.178 0.000 0.860 75 K CB 2.300 34.844 32.500 0.074 0.000 1.423 75 K HN 0.304 nan 8.250 nan 0.000 0.438 76 c N 1.585 120.306 118.600 0.202 0.000 2.514 76 c HA 0.315 4.885 4.570 0.000 0.000 0.392 76 c C -0.144 173.858 174.090 -0.146 0.000 1.294 76 c CA -0.473 55.874 56.329 0.031 0.000 1.957 76 c CB -0.623 41.871 42.510 -0.027 0.000 2.541 76 c HN 0.637 nan 8.230 nan 0.000 0.569 77 D N 0.539 120.768 120.400 -0.285 0.000 2.350 77 D HA 0.551 5.191 4.640 0.000 0.000 0.245 77 D C -1.170 174.876 176.300 -0.424 0.000 1.036 77 D CA -0.177 53.690 54.000 -0.222 0.000 0.848 77 D CB 0.951 41.704 40.800 -0.079 0.000 1.307 77 D HN 0.532 nan 8.370 nan 0.000 0.469 78 Y N 1.086 121.449 120.300 0.105 0.000 2.326 78 Y HA 0.293 4.843 4.550 0.000 0.000 0.329 78 Y C -0.780 175.219 175.900 0.165 0.000 0.973 78 Y CA -1.112 57.054 58.100 0.110 0.000 1.162 78 Y CB 1.467 39.962 38.460 0.057 0.000 1.147 78 Y HN 0.417 nan 8.280 nan 0.000 0.456 79 W N 6.427 127.775 121.300 0.080 0.000 2.296 79 W HA 0.754 5.414 4.660 0.000 0.000 0.316 79 W C -1.686 174.844 176.519 0.018 0.000 1.022 79 W CA -0.933 56.432 57.345 0.032 0.000 1.324 79 W CB 0.676 30.125 29.460 -0.019 0.000 1.227 79 W HN 0.553 nan 8.180 nan 0.000 0.409 80 I N 6.464 126.807 120.570 -0.379 0.000 2.336 80 I HA 0.710 4.880 4.170 0.000 0.000 0.292 80 I C -0.315 175.475 176.117 -0.546 0.000 0.991 80 I CA -0.762 60.318 61.300 -0.367 0.000 1.227 80 I CB 1.233 39.109 38.000 -0.206 0.000 1.366 80 I HN 0.555 nan 8.210 nan 0.000 0.466 81 R N 2.861 123.094 120.500 -0.446 0.000 2.846 81 R HA 0.912 5.252 4.340 0.000 0.000 0.263 81 R C -0.805 175.325 176.300 -0.283 0.000 1.080 81 R CA -0.713 55.184 56.100 -0.340 0.000 0.961 81 R CB 0.725 30.833 30.300 -0.321 0.000 1.231 81 R HN 0.528 nan 8.270 nan 0.000 0.465 82 T N 0.703 115.171 114.554 -0.142 0.000 2.879 82 T HA 0.512 4.862 4.350 0.000 0.000 0.290 82 T C -1.075 173.748 174.700 0.206 0.000 0.993 82 T CA -0.548 61.522 62.100 -0.050 0.000 0.975 82 T CB 0.569 69.450 68.868 0.022 0.000 0.981 82 T HN 0.327 nan 8.240 nan 0.000 0.439 83 F N 2.111 122.129 119.950 0.114 0.000 2.404 83 F HA 0.516 5.043 4.527 0.000 0.000 0.354 83 F C 0.207 176.191 175.800 0.305 0.000 1.122 83 F CA -1.186 56.929 58.000 0.192 0.000 1.080 83 F CB 1.352 40.409 39.000 0.095 0.000 1.131 83 F HN 0.148 nan 8.300 nan 0.000 0.471 84 V N 5.217 125.431 119.914 0.500 0.000 2.427 84 V HA 0.257 4.377 4.120 0.000 0.000 0.286 84 V C -1.991 174.374 176.094 0.451 0.000 1.034 84 V CA -2.172 60.364 62.300 0.393 0.000 0.893 84 V CB 1.243 33.208 31.823 0.236 0.000 0.982 84 V HN 0.496 nan 8.190 nan 0.000 0.452 85 P HA 0.150 nan 4.420 nan 0.000 0.266 85 P C 0.219 177.519 177.300 -0.001 0.000 1.195 85 P CA 0.436 63.618 63.100 0.135 0.000 0.768 85 P CB 0.920 32.696 31.700 0.128 0.000 0.838 86 G N 1.131 109.833 108.800 -0.164 0.000 2.641 86 G HA2 0.252 4.212 3.960 0.000 0.000 0.239 86 G HA3 0.252 4.212 3.960 0.000 0.000 0.239 86 G C 1.088 175.931 174.900 -0.095 0.000 1.402 86 G CA -0.311 44.728 45.100 -0.102 0.000 1.046 86 G HN 0.409 nan 8.290 nan 0.000 0.565 87 S N -0.546 115.108 115.700 -0.077 0.000 2.359 87 S HA -0.078 4.392 4.470 0.000 0.000 0.224 87 S C 0.992 175.551 174.600 -0.068 0.000 1.035 87 S CA 1.188 59.354 58.200 -0.056 0.000 1.018 87 S CB -0.276 62.897 63.200 -0.046 0.000 0.876 87 S HN 0.561 nan 8.310 nan 0.000 0.448 88 Q N 1.141 120.878 119.800 -0.105 0.000 2.306 88 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 88 Q C -2.934 172.968 176.000 -0.163 0.000 1.022 88 Q CA -2.650 53.091 55.803 -0.103 0.000 0.853 88 Q CB 1.094 29.774 28.738 -0.097 0.000 1.327 88 Q HN 0.059 nan 8.270 nan 0.000 0.449 89 P HA -0.020 nan 4.420 nan 0.000 0.264 89 P C 0.483 177.628 177.300 -0.258 0.000 1.193 89 P CA 1.042 64.101 63.100 -0.068 0.000 0.763 89 P CB 0.504 32.283 31.700 0.131 0.000 0.810 90 G N 1.959 110.330 108.800 -0.715 0.000 2.254 90 G HA2 -0.200 3.760 3.960 0.000 0.000 0.225 90 G HA3 -0.200 3.760 3.960 0.000 0.000 0.225 90 G C 0.007 174.330 174.900 -0.962 0.000 1.003 90 G CA -0.364 44.027 45.100 -1.181 0.000 0.622 90 G HN 0.539 nan 8.290 nan 0.000 0.507 91 E N -0.363 119.338 120.200 -0.832 0.000 2.266 91 E HA 0.677 5.027 4.350 0.000 0.000 0.277 91 E C -0.829 175.213 176.600 -0.929 0.000 1.018 91 E CA -0.411 55.618 56.400 -0.619 0.000 0.840 91 E CB 0.798 30.300 29.700 -0.329 0.000 1.082 91 E HN 0.237 nan 8.360 nan 0.000 0.395 92 F N 0.136 120.020 119.950 -0.110 0.000 2.591 92 F HA 0.310 4.837 4.527 0.000 0.000 0.309 92 F C 0.119 175.904 175.800 -0.025 0.000 1.098 92 F CA -0.912 57.067 58.000 -0.034 0.000 0.937 92 F CB 2.081 41.058 39.000 -0.038 0.000 1.250 92 F HN 0.291 nan 8.300 nan 0.000 0.447 93 T N -0.116 114.585 114.554 0.246 0.000 2.940 93 T HA 0.678 5.028 4.350 0.000 0.000 0.288 93 T C -1.010 173.822 174.700 0.219 0.000 1.033 93 T CA -0.856 61.367 62.100 0.205 0.000 1.033 93 T CB 1.859 70.821 68.868 0.156 0.000 1.079 93 T HN 0.487 nan 8.240 nan 0.000 0.496 94 L N 2.263 123.571 121.223 0.141 0.000 2.367 94 L HA 0.579 4.920 4.340 0.000 0.000 0.275 94 L C 0.777 177.709 176.870 0.103 0.000 1.129 94 L CA 0.180 55.030 54.840 0.016 0.000 0.839 94 L CB 0.113 41.935 42.059 -0.395 0.000 1.133 94 L HN 1.005 nan 8.230 nan 0.000 0.453 95 G N 3.139 112.026 108.800 0.145 0.000 2.378 95 G HA2 0.127 4.087 3.960 0.000 0.000 0.255 95 G HA3 0.127 4.087 3.960 0.000 0.000 0.255 95 G C 0.269 175.244 174.900 0.125 0.000 1.270 95 G CA -0.239 44.936 45.100 0.125 0.000 0.876 95 G HN 0.955 nan 8.290 nan 0.000 0.521 96 N N 0.181 118.943 118.700 0.104 0.000 2.688 96 N HA -0.208 4.532 4.740 0.000 0.000 0.258 96 N C 1.360 176.996 175.510 0.209 0.000 1.016 96 N CA 0.529 53.641 53.050 0.103 0.000 0.747 96 N CB -0.559 37.947 38.487 0.033 0.000 0.895 96 N HN 0.609 nan 8.380 nan 0.000 0.543 97 I N -0.014 120.670 120.570 0.189 0.000 2.423 97 I HA -0.300 3.870 4.170 0.000 0.000 0.254 97 I C 1.757 178.031 176.117 0.262 0.000 1.151 97 I CA 1.239 62.674 61.300 0.226 0.000 1.421 97 I CB 0.076 38.162 38.000 0.143 0.000 1.079 97 I HN 0.282 nan 8.210 nan 0.000 0.431 98 K N 0.547 121.043 120.400 0.161 0.000 2.211 98 K HA -0.064 4.256 4.320 0.000 0.000 0.203 98 K C 2.061 178.703 176.600 0.070 0.000 1.050 98 K CA 1.407 57.759 56.287 0.109 0.000 0.945 98 K CB -0.337 32.202 32.500 0.065 0.000 0.732 98 K HN 0.509 nan 8.250 nan 0.000 0.451 99 S N -0.289 115.415 115.700 0.006 0.000 2.561 99 S HA -0.053 4.417 4.470 0.000 0.000 0.225 99 S C 0.370 174.794 174.600 -0.294 0.000 0.977 99 S CA -0.035 58.054 58.200 -0.184 0.000 0.926 99 S CB -0.397 62.605 63.200 -0.330 0.000 0.769 99 S HN 0.136 nan 8.310 nan 0.000 0.533 100 Y N 2.523 122.849 120.300 0.043 0.000 2.417 100 Y HA 0.491 5.042 4.550 0.000 0.000 0.336 100 Y C -2.625 173.319 175.900 0.073 0.000 0.961 100 Y CA -2.885 55.258 58.100 0.072 0.000 1.215 100 Y CB 0.429 38.948 38.460 0.099 0.000 1.120 100 Y HN 0.071 nan 8.280 nan 0.000 0.499 101 P HA 0.055 nan 4.420 nan 0.000 0.260 101 P C 0.939 178.323 177.300 0.139 0.000 1.185 101 P CA 1.447 64.619 63.100 0.121 0.000 0.763 101 P CB 0.554 32.306 31.700 0.086 0.000 0.776 102 G N 2.429 111.301 108.800 0.121 0.000 2.241 102 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 102 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 102 G C -0.121 174.861 174.900 0.137 0.000 0.998 102 G CA -0.259 44.911 45.100 0.117 0.000 0.621 102 G HN 0.580 nan 8.290 nan 0.000 0.519 103 L N 3.136 124.461 121.223 0.170 0.000 2.342 103 L HA 0.628 4.968 4.340 0.000 0.000 0.285 103 L C 1.727 178.693 176.870 0.160 0.000 1.095 103 L CA 1.397 56.346 54.840 0.181 0.000 0.843 103 L CB 0.896 43.083 42.059 0.214 0.000 1.201 103 L HN 0.397 nan 8.230 nan 0.000 0.445 104 T N -0.879 113.759 114.554 0.140 0.000 3.018 104 T HA 0.290 4.640 4.350 0.000 0.000 0.246 104 T C 0.717 175.489 174.700 0.120 0.000 1.026 104 T CA 0.137 62.307 62.100 0.116 0.000 1.081 104 T CB 0.100 69.022 68.868 0.090 0.000 0.970 104 T HN 0.464 nan 8.240 nan 0.000 0.475 105 S N 0.116 115.897 115.700 0.135 0.000 2.570 105 S HA 0.734 5.204 4.470 0.000 0.000 0.286 105 S C -2.037 172.684 174.600 0.202 0.000 1.099 105 S CA -0.715 57.568 58.200 0.138 0.000 0.913 105 S CB 2.136 65.389 63.200 0.088 0.000 1.085 105 S HN 0.428 nan 8.310 nan 0.000 0.480 106 Y N 0.901 121.231 120.300 0.050 0.000 2.436 106 Y HA 0.597 5.147 4.550 0.000 0.000 0.327 106 Y C -1.640 174.273 175.900 0.022 0.000 1.138 106 Y CA -0.631 57.492 58.100 0.039 0.000 1.042 106 Y CB 1.202 39.683 38.460 0.036 0.000 1.302 106 Y HN 0.635 nan 8.280 nan 0.000 0.439 107 L N 6.069 127.224 121.223 -0.114 0.000 2.445 107 L HA 0.950 5.291 4.340 0.000 0.000 0.262 107 L C -1.916 174.855 176.870 -0.166 0.000 0.974 107 L CA -0.587 54.231 54.840 -0.036 0.000 0.822 107 L CB 1.752 43.794 42.059 -0.029 0.000 1.339 107 L HN 0.613 nan 8.230 nan 0.000 0.409 108 V N 3.468 123.315 119.914 -0.111 0.000 2.709 108 V HA 0.730 4.851 4.120 0.000 0.000 0.308 108 V C -0.446 175.543 176.094 -0.175 0.000 1.062 108 V CA -0.733 61.396 62.300 -0.284 0.000 0.901 108 V CB 2.088 33.670 31.823 -0.400 0.000 1.003 108 V HN 0.891 nan 8.190 nan 0.000 0.425 109 R N 2.772 123.130 120.500 -0.236 0.000 2.531 109 R HA 0.547 4.887 4.340 0.000 0.000 0.293 109 R C -1.702 174.478 176.300 -0.199 0.000 1.124 109 R CA -0.417 55.589 56.100 -0.157 0.000 0.945 109 R CB 1.897 32.189 30.300 -0.014 0.000 1.195 109 R HN 0.555 nan 8.270 nan 0.000 0.433 110 V N 5.978 125.710 119.914 -0.303 0.000 2.421 110 V HA -0.001 4.119 4.120 0.000 0.000 0.271 110 V C 1.441 177.400 176.094 -0.225 0.000 1.031 110 V CA 0.038 62.140 62.300 -0.331 0.000 1.032 110 V CB 0.971 32.453 31.823 -0.568 0.000 1.009 110 V HN 0.690 nan 8.190 nan 0.000 0.477 111 V N 3.890 123.704 119.914 -0.166 0.000 2.283 111 V HA -0.021 4.099 4.120 0.000 0.000 0.243 111 V C 0.983 176.971 176.094 -0.177 0.000 1.039 111 V CA 1.785 63.982 62.300 -0.172 0.000 1.016 111 V CB -0.151 31.522 31.823 -0.249 0.000 0.650 111 V HN 1.000 nan 8.190 nan 0.000 0.449 112 S N -2.219 113.384 115.700 -0.162 0.000 2.567 112 S HA 0.629 5.099 4.470 0.000 0.000 0.270 112 S C -0.782 173.756 174.600 -0.104 0.000 1.152 112 S CA -0.127 58.003 58.200 -0.116 0.000 0.835 112 S CB 2.462 65.601 63.200 -0.102 0.000 1.115 112 S HN 0.323 nan 8.310 nan 0.000 0.459 113 T N 0.615 115.073 114.554 -0.160 0.000 2.893 113 T HA 0.450 4.800 4.350 0.000 0.000 0.337 113 T C -1.051 173.404 174.700 -0.408 0.000 1.587 113 T CA -0.299 61.635 62.100 -0.277 0.000 1.066 113 T CB 1.111 69.798 68.868 -0.301 0.000 1.414 113 T HN 0.923 nan 8.240 nan 0.000 0.488 114 N N 2.121 120.569 118.700 -0.419 0.000 2.235 114 N HA 0.131 4.871 4.740 0.000 0.000 0.209 114 N C 0.599 176.128 175.510 0.033 0.000 1.122 114 N CA 0.009 52.942 53.050 -0.195 0.000 0.845 114 N CB -0.641 37.740 38.487 -0.177 0.000 1.004 114 N HN 0.781 nan 8.380 nan 0.000 0.499 115 Y N -0.603 119.775 120.300 0.129 0.000 3.694 115 Y HA -0.386 4.164 4.550 0.000 0.000 0.400 115 Y C 0.939 176.912 175.900 0.122 0.000 1.200 115 Y CA 1.712 59.949 58.100 0.228 0.000 2.245 115 Y CB -2.016 36.519 38.460 0.124 0.000 0.883 115 Y HN 0.584 nan 8.280 nan 0.000 0.478 116 N N -1.259 117.535 118.700 0.155 0.000 2.159 116 N HA 0.237 4.977 4.740 0.000 0.000 0.217 116 N C 0.866 176.378 175.510 0.003 0.000 1.223 116 N CA 0.714 53.778 53.050 0.023 0.000 0.896 116 N CB 0.456 38.962 38.487 0.032 0.000 1.064 116 N HN 0.589 nan 8.380 nan 0.000 0.518 117 Q N -0.954 118.882 119.800 0.059 0.000 2.462 117 Q HA 0.182 4.522 4.340 0.000 0.000 0.194 117 Q C -0.694 175.499 176.000 0.323 0.000 0.694 117 Q CA 0.229 56.118 55.803 0.143 0.000 0.873 117 Q CB 0.631 29.488 28.738 0.198 0.000 1.261 117 Q HN 0.659 nan 8.270 nan 0.000 0.531 118 H N -1.605 117.663 119.070 0.330 0.000 2.928 118 H HA 0.869 5.425 4.556 0.000 0.000 0.371 118 H C -1.489 173.951 175.328 0.186 0.000 1.186 118 H CA -1.030 55.204 56.048 0.309 0.000 1.134 118 H CB 1.990 31.843 29.762 0.152 0.000 1.824 118 H HN 0.174 nan 8.280 nan 0.000 0.554 119 A N 2.027 124.914 122.820 0.112 0.000 2.574 119 A HA 0.597 4.918 4.320 0.000 0.000 0.297 119 A C -1.330 176.204 177.584 -0.082 0.000 1.062 119 A CA -0.869 51.110 52.037 -0.097 0.000 0.686 119 A CB 1.642 20.363 19.000 -0.464 0.000 1.285 119 A HN 0.696 nan 8.150 nan 0.000 0.403 120 M N 2.146 121.692 119.600 -0.090 0.000 2.190 120 M HA 0.514 4.995 4.480 0.000 0.000 0.312 120 M C -1.482 174.746 176.300 -0.119 0.000 0.990 120 M CA -0.571 54.657 55.300 -0.121 0.000 0.927 120 M CB 1.927 34.467 32.600 -0.101 0.000 1.571 120 M HN 0.461 nan 8.290 nan 0.000 0.427 121 V N 4.125 123.961 119.914 -0.131 0.000 2.540 121 V HA 0.451 4.572 4.120 0.000 0.000 0.302 121 V C -1.002 175.011 176.094 -0.135 0.000 1.035 121 V CA -0.767 61.416 62.300 -0.196 0.000 0.873 121 V CB 1.925 33.590 31.823 -0.263 0.000 0.992 121 V HN 0.713 nan 8.190 nan 0.000 0.428 122 F N 5.209 124.972 119.950 -0.312 0.000 2.408 122 F HA 0.735 5.262 4.527 0.000 0.000 0.344 122 F C -0.921 174.630 175.800 -0.415 0.000 1.112 122 F CA -0.392 57.518 58.000 -0.150 0.000 1.096 122 F CB 0.738 39.723 39.000 -0.025 0.000 1.129 122 F HN 0.371 nan 8.300 nan 0.000 0.486 123 F N 5.540 125.074 119.950 -0.692 0.000 2.507 123 F HA 0.490 5.018 4.527 0.000 0.000 0.325 123 F C -0.410 174.852 175.800 -0.897 0.000 1.116 123 F CA -0.869 56.751 58.000 -0.633 0.000 0.930 123 F CB 1.949 40.758 39.000 -0.319 0.000 1.146 123 F HN 0.333 nan 8.300 nan 0.000 0.447 124 K N 3.966 124.023 120.400 -0.571 0.000 2.501 124 K HA 0.582 4.902 4.320 0.000 0.000 0.252 124 K C -1.692 174.689 176.600 -0.365 0.000 0.934 124 K CA -0.806 55.260 56.287 -0.369 0.000 0.797 124 K CB 2.244 34.615 32.500 -0.215 0.000 1.270 124 K HN 0.805 nan 8.250 nan 0.000 0.431 125 K N 0.975 121.270 120.400 -0.175 0.000 2.502 125 K HA 0.448 4.768 4.320 0.000 0.000 0.257 125 K C -1.454 175.195 176.600 0.082 0.000 0.938 125 K CA -1.010 55.226 56.287 -0.085 0.000 0.819 125 K CB 2.128 34.586 32.500 -0.071 0.000 1.333 125 K HN 0.175 nan 8.250 nan 0.000 0.434 126 V N 1.610 121.582 119.914 0.097 0.000 2.347 126 V HA 0.397 4.517 4.120 0.000 0.000 0.280 126 V C -0.761 175.422 176.094 0.148 0.000 1.021 126 V CA -0.518 61.844 62.300 0.102 0.000 0.847 126 V CB 1.040 32.901 31.823 0.064 0.000 0.990 126 V HN 0.835 nan 8.190 nan 0.000 0.444 127 S N 4.725 120.542 115.700 0.196 0.000 2.707 127 S HA 0.447 4.917 4.470 0.000 0.000 0.303 127 S C -0.092 174.618 174.600 0.183 0.000 1.132 127 S CA -0.434 57.891 58.200 0.209 0.000 1.046 127 S CB 0.847 64.199 63.200 0.253 0.000 1.004 127 S HN 0.790 nan 8.310 nan 0.000 0.483 128 Q N 2.823 122.697 119.800 0.124 0.000 2.504 128 Q HA -0.209 4.131 4.340 0.000 0.000 0.274 128 Q C -0.117 175.916 176.000 0.055 0.000 1.103 128 Q CA 0.977 56.834 55.803 0.090 0.000 0.962 128 Q CB -2.647 26.153 28.738 0.103 0.000 1.322 128 Q HN 1.106 nan 8.270 nan 0.000 0.500 129 N N -0.882 117.845 118.700 0.046 0.000 2.725 129 N HA -0.232 4.508 4.740 0.000 0.000 0.249 129 N C -0.142 175.356 175.510 -0.019 0.000 1.103 129 N CA 1.243 54.303 53.050 0.017 0.000 0.707 129 N CB -0.608 37.888 38.487 0.014 0.000 1.043 129 N HN 0.460 nan 8.380 nan 0.000 0.553 130 R N 0.939 121.416 120.500 -0.037 0.000 2.507 130 R HA 0.242 4.582 4.340 0.000 0.000 0.298 130 R C -1.271 174.839 176.300 -0.316 0.000 1.087 130 R CA -0.489 55.509 56.100 -0.169 0.000 0.917 130 R CB 1.005 31.224 30.300 -0.134 0.000 1.173 130 R HN 0.241 nan 8.270 nan 0.000 0.472 131 E N 3.738 123.758 120.200 -0.300 0.000 2.194 131 E HA 0.142 4.492 4.350 0.000 0.000 0.284 131 E C -1.310 175.095 176.600 -0.325 0.000 1.035 131 E CA -0.236 56.046 56.400 -0.197 0.000 0.836 131 E CB 0.574 30.233 29.700 -0.069 0.000 1.070 131 E HN 0.407 nan 8.360 nan 0.000 0.401 132 Y N 3.769 124.093 120.300 0.040 0.000 2.509 132 Y HA 0.503 5.053 4.550 0.000 0.000 0.341 132 Y C -0.287 175.655 175.900 0.072 0.000 1.038 132 Y CA -1.000 57.106 58.100 0.010 0.000 1.089 132 Y CB 1.227 39.648 38.460 -0.066 0.000 1.241 132 Y HN 0.433 nan 8.280 nan 0.000 0.468 133 F N -0.209 119.771 119.950 0.051 0.000 2.645 133 F HA 0.874 5.401 4.527 0.000 0.000 0.310 133 F C -1.601 174.168 175.800 -0.052 0.000 1.102 133 F CA -1.481 56.461 58.000 -0.096 0.000 0.952 133 F CB 1.988 40.964 39.000 -0.040 0.000 1.326 133 F HN 0.455 nan 8.300 nan 0.000 0.456 134 K N 0.938 121.305 120.400 -0.055 0.000 2.575 134 K HA 0.839 5.159 4.320 0.000 0.000 0.279 134 K C -2.316 174.431 176.600 0.246 0.000 0.969 134 K CA -0.934 55.353 56.287 0.000 0.000 0.868 134 K CB 2.423 34.884 32.500 -0.064 0.000 1.457 134 K HN 0.633 nan 8.250 nan 0.000 0.426 135 I N 0.920 121.692 120.570 0.336 0.000 2.465 135 I HA 0.458 4.628 4.170 0.000 0.000 0.291 135 I C -0.164 176.175 176.117 0.370 0.000 1.014 135 I CA -0.630 60.953 61.300 0.471 0.000 1.093 135 I CB 1.217 39.608 38.000 0.652 0.000 1.267 135 I HN 0.859 nan 8.210 nan 0.000 0.431 136 T N 2.623 117.274 114.554 0.162 0.000 2.859 136 T HA 0.661 5.011 4.350 0.000 0.000 0.281 136 T C -0.431 173.975 174.700 -0.491 0.000 1.005 136 T CA -0.612 61.375 62.100 -0.189 0.000 1.025 136 T CB 1.708 70.343 68.868 -0.389 0.000 0.977 136 T HN 0.715 nan 8.240 nan 0.000 0.458 137 L N 4.114 124.881 121.223 -0.760 0.000 2.315 137 L HA 0.381 4.721 4.340 0.000 0.000 0.278 137 L C -1.119 175.606 176.870 -0.242 0.000 1.088 137 L CA -0.948 53.467 54.840 -0.707 0.000 0.899 137 L CB -0.263 41.130 42.059 -1.110 0.000 1.277 137 L HN 0.717 nan 8.230 nan 0.000 0.431 138 Y N 2.625 122.843 120.300 -0.136 0.000 2.346 138 Y HA 0.492 5.043 4.550 0.000 0.000 0.330 138 Y C 0.980 177.011 175.900 0.220 0.000 1.178 138 Y CA -0.694 57.399 58.100 -0.013 0.000 1.331 138 Y CB 1.522 39.770 38.460 -0.353 0.000 1.253 138 Y HN 0.526 nan 8.280 nan 0.000 0.529 139 G N 2.381 111.536 108.800 0.591 0.000 2.591 139 G HA2 0.449 4.409 3.960 0.000 0.000 0.306 139 G HA3 0.449 4.409 3.960 0.000 0.000 0.306 139 G C 0.213 175.408 174.900 0.491 0.000 1.334 139 G CA -0.784 44.627 45.100 0.519 0.000 0.981 139 G HN 0.537 nan 8.290 nan 0.000 0.491 140 R N -0.157 120.503 120.500 0.267 0.000 2.090 140 R HA 0.072 4.412 4.340 0.000 0.000 0.228 140 R C 1.989 178.401 176.300 0.186 0.000 1.110 140 R CA 1.730 57.806 56.100 -0.041 0.000 0.973 140 R CB -0.206 29.997 30.300 -0.163 0.000 0.869 140 R HN 0.698 nan 8.270 nan 0.000 0.440 141 T N -2.862 111.814 114.554 0.204 0.000 2.893 141 T HA 0.277 4.627 4.350 0.000 0.000 0.279 141 T C 0.724 175.430 174.700 0.009 0.000 0.991 141 T CA -0.768 61.403 62.100 0.117 0.000 0.950 141 T CB 1.309 70.195 68.868 0.031 0.000 1.223 141 T HN -0.011 nan 8.240 nan 0.000 0.585 142 K N 0.036 120.254 120.400 -0.305 0.000 2.365 142 K HA 0.129 4.449 4.320 0.000 0.000 0.197 142 K C 0.268 176.820 176.600 -0.081 0.000 1.042 142 K CA 0.551 56.636 56.287 -0.337 0.000 0.987 142 K CB 0.185 32.415 32.500 -0.451 0.000 0.779 142 K HN 0.523 nan 8.250 nan 0.000 0.484 143 E N 0.653 120.834 120.200 -0.032 0.000 2.244 143 E HA 0.465 4.815 4.350 0.000 0.000 0.266 143 E C -0.444 176.190 176.600 0.056 0.000 0.914 143 E CA -0.539 55.870 56.400 0.015 0.000 0.794 143 E CB 2.327 32.024 29.700 -0.005 0.000 1.210 143 E HN -0.033 nan 8.360 nan 0.000 0.414 149 K N 0.771 121.249 120.400 0.131 0.000 2.209 149 K HA -0.133 4.187 4.320 0.000 0.000 0.204 149 K C 1.583 178.386 176.600 0.339 0.000 1.048 149 K CA 1.742 58.196 56.287 0.279 0.000 0.940 149 K CB 0.170 32.720 32.500 0.084 0.000 0.729 149 K HN 0.237 nan 8.250 nan 0.000 0.451 150 E N -0.078 120.232 120.200 0.183 0.000 2.060 150 E HA -0.112 4.238 4.350 0.000 0.000 0.189 150 E C 2.135 178.845 176.600 0.183 0.000 0.974 150 E CA 0.943 57.439 56.400 0.160 0.000 0.808 150 E CB -1.115 28.633 29.700 0.081 0.000 0.768 150 E HN 0.706 nan 8.360 nan 0.000 0.453 151 N N -0.148 118.647 118.700 0.158 0.000 2.334 151 N HA -0.177 4.563 4.740 0.000 0.000 0.187 151 N C 1.541 177.208 175.510 0.261 0.000 1.016 151 N CA 1.522 54.664 53.050 0.153 0.000 0.879 151 N CB -0.813 37.722 38.487 0.081 0.000 0.965 151 N HN 0.449 nan 8.380 nan 0.000 0.438 152 F N 0.196 120.236 119.950 0.149 0.000 2.187 152 F HA 0.124 4.651 4.527 0.000 0.000 0.295 152 F C 2.117 178.050 175.800 0.222 0.000 1.091 152 F CA 0.765 58.882 58.000 0.195 0.000 1.308 152 F CB 0.081 39.188 39.000 0.179 0.000 1.030 152 F HN 0.203 nan 8.300 nan 0.000 0.487 153 I N 0.981 121.602 120.570 0.085 0.000 2.179 153 I HA -0.318 3.852 4.170 0.000 0.000 0.242 153 I C 3.025 179.130 176.117 -0.021 0.000 1.088 153 I CA 1.592 62.871 61.300 -0.035 0.000 1.357 153 I CB -1.028 37.045 38.000 0.122 0.000 1.051 153 I HN 0.159 nan 8.210 nan 0.000 0.409 154 R N 0.627 121.166 120.500 0.066 0.000 2.091 154 R HA -0.248 4.093 4.340 0.000 0.000 0.238 154 R C 2.037 178.386 176.300 0.081 0.000 1.136 154 R CA 2.098 58.239 56.100 0.068 0.000 0.959 154 R CB -2.071 28.284 30.300 0.092 0.000 0.856 154 R HN 0.456 nan 8.270 nan 0.000 0.437 155 F N 1.346 121.280 119.950 -0.028 0.000 2.206 155 F HA -0.027 4.500 4.527 0.000 0.000 0.298 155 F C 2.509 178.269 175.800 -0.066 0.000 1.090 155 F CA 1.511 59.496 58.000 -0.025 0.000 1.323 155 F CB -0.134 38.890 39.000 0.041 0.000 1.028 155 F HN 0.223 nan 8.300 nan 0.000 0.492 156 S N 0.295 115.872 115.700 -0.204 0.000 2.368 156 S HA -0.184 4.286 4.470 0.000 0.000 0.225 156 S C 1.917 176.396 174.600 -0.202 0.000 1.030 156 S CA 1.371 59.398 58.200 -0.288 0.000 0.999 156 S CB -0.292 62.654 63.200 -0.423 0.000 0.844 156 S HN 0.367 nan 8.310 nan 0.000 0.459 157 K N 1.367 121.679 120.400 -0.147 0.000 2.211 157 K HA -0.023 4.297 4.320 0.000 0.000 0.203 157 K C 2.373 178.903 176.600 -0.118 0.000 1.050 157 K CA 1.316 57.546 56.287 -0.095 0.000 0.945 157 K CB -0.164 32.305 32.500 -0.050 0.000 0.732 157 K HN 0.464 nan 8.250 nan 0.000 0.451 158 S N 0.647 116.245 115.700 -0.170 0.000 2.481 158 S HA -0.014 4.457 4.470 0.000 0.000 0.231 158 S C 1.612 176.055 174.600 -0.261 0.000 0.996 158 S CA 0.562 58.650 58.200 -0.186 0.000 0.942 158 S CB -0.202 62.900 63.200 -0.163 0.000 0.768 158 S HN 0.197 nan 8.310 nan 0.000 0.520 159 L N 1.129 122.153 121.223 -0.330 0.000 2.611 159 L HA 0.361 4.701 4.340 0.000 0.000 0.229 159 L C 1.374 178.137 176.870 -0.177 0.000 1.137 159 L CA 0.218 54.862 54.840 -0.326 0.000 0.901 159 L CB -0.551 41.273 42.059 -0.390 0.000 1.098 159 L HN 0.559 nan 8.230 nan 0.000 0.456 160 G N 0.725 109.458 108.800 -0.112 0.000 2.303 160 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 160 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 160 G C -0.364 174.541 174.900 0.008 0.000 1.106 160 G CA 0.121 45.192 45.100 -0.049 0.000 0.900 160 G HN 0.279 nan 8.290 nan 0.000 0.495 161 L N -0.538 120.682 121.223 -0.004 0.000 2.319 161 L HA 0.958 5.298 4.340 0.000 0.000 0.281 161 L C -1.454 175.423 176.870 0.012 0.000 1.005 161 L CA -1.829 53.014 54.840 0.004 0.000 0.828 161 L CB 1.002 43.062 42.059 0.002 0.000 1.227 161 L HN 0.090 nan 8.230 nan 0.000 0.415 162 P HA 0.451 nan 4.420 nan 0.000 0.273 162 P C 1.214 178.558 177.300 0.073 0.000 1.250 162 P CA 0.678 63.822 63.100 0.074 0.000 0.793 162 P CB 0.604 32.375 31.700 0.118 0.000 1.011 163 E N 0.596 120.826 120.200 0.049 0.000 2.265 163 E HA -0.273 4.077 4.350 0.000 0.000 0.196 163 E C 1.719 178.341 176.600 0.036 0.000 0.996 163 E CA 1.527 57.955 56.400 0.047 0.000 0.832 163 E CB -1.353 28.375 29.700 0.047 0.000 0.756 163 E HN 0.445 nan 8.360 nan 0.000 0.491 164 N N 0.449 119.160 118.700 0.019 0.000 2.094 164 N HA -0.180 4.560 4.740 0.000 0.000 0.191 164 N C 1.412 176.815 175.510 -0.178 0.000 1.023 164 N CA 1.696 54.698 53.050 -0.080 0.000 0.857 164 N CB -0.304 38.118 38.487 -0.108 0.000 1.013 164 N HN 0.701 nan 8.380 nan 0.000 0.426 165 H N -1.258 117.796 119.070 -0.026 0.000 2.551 165 H HA 0.242 4.798 4.556 0.000 0.000 0.271 165 H C -0.003 175.285 175.328 -0.067 0.000 0.984 165 H CA -0.101 55.917 56.048 -0.050 0.000 1.164 165 H CB 1.007 30.727 29.762 -0.070 0.000 1.437 165 H HN 0.181 nan 8.280 nan 0.000 0.550 166 I N 2.061 122.647 120.570 0.026 0.000 2.321 166 I HA 0.191 4.361 4.170 0.000 0.000 0.291 166 I C -0.232 175.868 176.117 -0.027 0.000 0.998 166 I CA -0.470 60.798 61.300 -0.053 0.000 1.227 166 I CB 1.738 39.688 38.000 -0.084 0.000 1.368 166 I HN -0.261 nan 8.210 nan 0.000 0.466 167 V N 6.331 126.179 119.914 -0.110 0.000 2.914 167 V HA 0.470 4.590 4.120 0.000 0.000 0.314 167 V C -0.903 175.043 176.094 -0.246 0.000 1.084 167 V CA -0.703 61.574 62.300 -0.038 0.000 0.963 167 V CB 2.362 34.193 31.823 0.012 0.000 1.025 167 V HN 0.406 nan 8.190 nan 0.000 0.432 168 F N 2.423 122.450 119.950 0.127 0.000 2.691 168 F HA 0.486 5.013 4.527 0.000 0.000 0.371 168 F C -2.275 173.579 175.800 0.090 0.000 1.159 168 F CA -1.934 56.139 58.000 0.121 0.000 1.174 168 F CB 1.274 40.341 39.000 0.111 0.000 1.419 168 F HN 0.295 nan 8.300 nan 0.000 0.514 169 P HA 0.039 nan 4.420 nan 0.000 0.263 169 P C -0.095 177.294 177.300 0.147 0.000 1.175 169 P CA 0.113 63.306 63.100 0.156 0.000 0.761 169 P CB 0.512 32.296 31.700 0.141 0.000 0.794 170 V N 5.212 125.200 119.914 0.122 0.000 2.455 170 V HA 0.270 4.390 4.120 0.000 0.000 0.273 170 V C -1.906 174.234 176.094 0.076 0.000 1.045 170 V CA -2.102 60.254 62.300 0.093 0.000 0.976 170 V CB -0.380 31.491 31.823 0.080 0.000 0.993 170 V HN 0.381 nan 8.190 nan 0.000 0.475 171 P HA 0.369 nan 4.420 nan 0.000 0.266 171 P C -0.457 176.852 177.300 0.015 0.000 1.193 171 P CA 0.641 63.745 63.100 0.006 0.000 0.770 171 P CB 0.426 32.102 31.700 -0.040 0.000 0.836 172 I N -1.822 118.751 120.570 0.005 0.000 3.095 172 I HA 0.476 4.646 4.170 0.000 0.000 0.310 172 I C -0.265 175.827 176.117 -0.041 0.000 1.196 172 I CA -0.846 60.452 61.300 -0.002 0.000 0.985 172 I CB 2.536 40.558 38.000 0.037 0.000 1.250 172 I HN 0.002 nan 8.210 nan 0.000 0.446 173 D N 1.033 121.389 120.400 -0.073 0.000 2.366 173 D HA 0.063 4.703 4.640 0.000 0.000 0.205 173 D C 0.003 176.226 176.300 -0.129 0.000 1.022 173 D CA 0.737 54.688 54.000 -0.082 0.000 0.868 173 D CB 0.359 41.115 40.800 -0.072 0.000 0.953 173 D HN 0.536 nan 8.370 nan 0.000 0.514 174 Q N -0.461 119.188 119.800 -0.251 0.000 2.286 174 Q HA 0.254 4.594 4.340 0.000 0.000 0.257 174 Q C 0.939 176.756 176.000 -0.306 0.000 0.941 174 Q CA -0.142 55.398 55.803 -0.440 0.000 0.912 174 Q CB 1.280 29.357 28.738 -1.102 0.000 1.192 174 Q HN 0.102 nan 8.270 nan 0.000 0.410 175 c N -0.205 118.285 118.600 -0.184 0.000 5.885 175 c HA -0.298 4.272 4.570 0.000 0.000 0.328 175 c C 1.945 176.046 174.090 0.017 0.000 2.431 175 c CA 0.889 57.183 56.329 -0.058 0.000 2.195 175 c CB -2.549 39.929 42.510 -0.054 0.000 3.233 175 c HN 0.897 nan 8.230 nan 0.000 0.262 176 I N -1.108 119.487 120.570 0.041 0.000 3.444 176 I HA 0.268 4.439 4.170 0.000 0.000 0.287 176 I C 0.479 176.694 176.117 0.163 0.000 1.302 176 I CA 1.317 62.693 61.300 0.126 0.000 1.368 176 I CB -0.994 37.139 38.000 0.223 0.000 1.048 176 I HN 0.538 nan 8.210 nan 0.000 0.487 177 D N 0.000 120.460 120.400 0.100 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.057 54.000 0.095 0.000 0.868 177 D CB 0.000 40.838 40.800 0.064 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683