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 3l0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAEYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MIT 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 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 L N 2.525 123.665 121.223 -0.138 0.000 2.276 2 L HA 0.747 5.088 4.340 0.002 0.000 0.286 2 L C -0.641 176.082 176.870 -0.245 0.000 1.061 2 L CA 0.719 55.425 54.840 -0.224 0.000 0.807 2 L CB 1.035 42.980 42.059 -0.190 0.000 1.177 2 L HN 0.728 nan 8.230 nan 0.000 0.429 3 E N 4.481 124.475 120.200 -0.344 0.000 2.302 3 E HA 0.677 5.028 4.350 0.002 0.000 0.263 3 E C -1.881 174.448 176.600 -0.452 0.000 0.897 3 E CA -0.656 55.560 56.400 -0.306 0.000 0.809 3 E CB 1.417 30.991 29.700 -0.209 0.000 1.270 3 E HN 0.800 nan 8.360 nan 0.000 0.410 4 A N 4.970 127.532 122.820 -0.431 0.000 2.357 4 A HA 0.467 4.788 4.320 0.002 0.000 0.295 4 A C -1.036 176.373 177.584 -0.293 0.000 1.121 4 A CA -0.745 50.935 52.037 -0.596 0.000 0.742 4 A CB 1.165 19.705 19.000 -0.766 0.000 1.181 4 A HN 0.459 nan 8.150 nan 0.000 0.454 5 K N 3.348 123.643 120.400 -0.176 0.000 2.449 5 K HA 0.533 4.854 4.320 0.002 0.000 0.257 5 K C -1.533 175.143 176.600 0.127 0.000 0.989 5 K CA -0.433 55.863 56.287 0.015 0.000 0.916 5 K CB 0.436 32.939 32.500 0.006 0.000 1.136 5 K HN 0.536 nan 8.250 nan 0.000 0.439 6 F N 3.007 123.084 119.950 0.210 0.000 2.495 6 F HA 0.016 4.544 4.527 0.002 0.000 0.365 6 F C 1.709 177.555 175.800 0.077 0.000 1.090 6 F CA 0.024 58.099 58.000 0.125 0.000 1.235 6 F CB 0.989 40.020 39.000 0.051 0.000 1.119 6 F HN 0.665 nan 8.300 nan 0.000 0.562 7 E N 0.657 120.990 120.200 0.221 0.000 2.268 7 E HA -0.103 4.248 4.350 0.002 0.000 0.195 7 E C -0.433 176.256 176.600 0.148 0.000 0.995 7 E CA 1.155 57.644 56.400 0.149 0.000 0.836 7 E CB 0.039 29.803 29.700 0.106 0.000 0.763 7 E HN 0.677 nan 8.360 nan 0.000 0.491 8 E N -0.863 119.443 120.200 0.177 0.000 2.287 8 E HA 0.366 4.717 4.350 0.002 0.000 0.274 8 E C -0.591 176.076 176.600 0.110 0.000 0.896 8 E CA -0.065 56.414 56.400 0.132 0.000 0.788 8 E CB 1.788 31.547 29.700 0.098 0.000 1.244 8 E HN 0.184 nan 8.360 nan 0.000 0.408 9 A N 2.095 124.973 122.820 0.097 0.000 2.121 9 A HA -0.160 4.161 4.320 0.002 0.000 0.218 9 A C 2.031 179.625 177.584 0.016 0.000 1.154 9 A CA 1.685 53.748 52.037 0.044 0.000 0.679 9 A CB -0.439 18.663 19.000 0.171 0.000 0.795 9 A HN 0.609 nan 8.150 nan 0.000 0.458 10 S N 0.270 115.993 115.700 0.038 0.000 2.372 10 S HA -0.264 4.206 4.470 0.002 0.000 0.227 10 S C 1.814 176.410 174.600 -0.006 0.000 1.044 10 S CA 1.586 59.797 58.200 0.018 0.000 1.050 10 S CB -0.810 62.408 63.200 0.030 0.000 0.901 10 S HN 0.531 nan 8.310 nan 0.000 0.447 11 L N 0.638 121.863 121.223 0.004 0.000 1.955 11 L HA 0.020 4.361 4.340 0.002 0.000 0.213 11 L C 2.267 179.134 176.870 -0.005 0.000 1.072 11 L CA 1.998 56.852 54.840 0.023 0.000 0.755 11 L CB -1.078 41.035 42.059 0.090 0.000 0.888 11 L HN 0.283 nan 8.230 nan 0.000 0.432 12 F N 0.477 120.191 119.950 -0.394 0.000 2.202 12 F HA -0.222 4.306 4.527 0.001 0.000 0.301 12 F C 2.487 178.156 175.800 -0.219 0.000 1.082 12 F CA 1.812 59.531 58.000 -0.469 0.000 1.313 12 F CB -0.465 37.863 39.000 -1.120 0.000 1.024 12 F HN 0.154 nan 8.300 nan 0.000 0.495 13 K N 0.046 120.319 120.400 -0.212 0.000 2.057 13 K HA -0.203 4.117 4.320 0.002 0.000 0.207 13 K C 2.312 178.819 176.600 -0.156 0.000 1.049 13 K CA 1.504 57.668 56.287 -0.205 0.000 0.931 13 K CB -0.080 32.370 32.500 -0.082 0.000 0.714 13 K HN 0.228 nan 8.250 nan 0.000 0.440 14 R N 0.401 120.854 120.500 -0.079 0.000 2.070 14 R HA -0.081 4.260 4.340 0.002 0.000 0.233 14 R C 2.363 178.663 176.300 -0.000 0.000 1.137 14 R CA 1.721 57.806 56.100 -0.027 0.000 0.945 14 R CB -0.366 29.937 30.300 0.005 0.000 0.845 14 R HN 0.210 nan 8.270 nan 0.000 0.430 15 I N 0.606 121.186 120.570 0.018 0.000 2.264 15 I HA -0.263 3.908 4.170 0.002 0.000 0.248 15 I C 1.739 177.975 176.117 0.199 0.000 1.111 15 I CA 0.922 62.306 61.300 0.141 0.000 1.382 15 I CB -0.221 37.919 38.000 0.235 0.000 1.060 15 I HN 0.151 nan 8.210 nan 0.000 0.418 16 I N 0.166 120.694 120.570 -0.071 0.000 2.761 16 I HA -0.171 4.000 4.170 0.002 0.000 0.261 16 I C 2.019 178.196 176.117 0.100 0.000 1.198 16 I CA 1.126 62.388 61.300 -0.063 0.000 1.482 16 I CB -1.288 36.457 38.000 -0.424 0.000 1.100 16 I HN 0.241 nan 8.210 nan 0.000 0.445 17 D N 1.545 121.967 120.400 0.036 0.000 2.106 17 D HA -0.182 4.459 4.640 0.002 0.000 0.191 17 D C 2.260 178.615 176.300 0.092 0.000 0.997 17 D CA 1.850 55.876 54.000 0.043 0.000 0.834 17 D CB -0.432 40.373 40.800 0.010 0.000 0.956 17 D HN 0.358 nan 8.370 nan 0.000 0.448 18 G N 0.013 108.874 108.800 0.103 0.000 2.545 18 G HA2 -0.291 3.670 3.960 0.002 0.000 0.222 18 G HA3 -0.291 3.670 3.960 0.002 0.000 0.222 18 G C 1.431 176.290 174.900 -0.067 0.000 1.126 18 G CA 0.815 45.908 45.100 -0.011 0.000 0.754 18 G HN 0.222 nan 8.290 nan 0.000 0.583 19 F N 0.497 120.448 119.950 0.002 0.000 2.219 19 F HA 0.301 4.829 4.527 0.001 0.000 0.294 19 F C 1.616 177.420 175.800 0.007 0.000 1.086 19 F CA 0.188 58.196 58.000 0.014 0.000 1.330 19 F CB -0.309 38.717 39.000 0.044 0.000 1.047 19 F HN -0.089 nan 8.300 nan 0.000 0.495 20 K N 0.968 121.498 120.400 0.215 0.000 2.440 20 K HA -0.083 4.238 4.320 0.002 0.000 0.270 20 K C 0.264 176.903 176.600 0.064 0.000 0.980 20 K CA 1.057 57.406 56.287 0.104 0.000 0.953 20 K CB 0.145 32.680 32.500 0.058 0.000 0.925 20 K HN 0.208 nan 8.250 nan 0.000 0.497 21 D N -0.493 119.932 120.400 0.042 0.000 2.553 21 D HA -0.177 4.463 4.640 0.002 0.000 0.178 21 D C 0.445 176.756 176.300 0.018 0.000 0.951 21 D CA 1.580 55.593 54.000 0.022 0.000 1.015 21 D CB -1.576 39.231 40.800 0.012 0.000 1.069 21 D HN 0.681 nan 8.370 nan 0.000 0.463 22 C N -1.191 118.127 119.300 0.029 0.000 4.150 22 C HA 0.571 5.031 4.460 0.002 0.000 0.330 22 C C -0.037 174.974 174.990 0.034 0.000 1.905 22 C CA 0.143 59.172 59.018 0.018 0.000 1.724 22 C CB 0.045 27.781 27.740 -0.006 0.000 3.096 22 C HN 0.259 nan 8.230 nan 0.000 0.601 23 V N -1.734 118.223 119.914 0.071 0.000 2.817 23 V HA 0.519 4.640 4.120 0.002 0.000 0.303 23 V C 0.287 176.443 176.094 0.103 0.000 1.151 23 V CA -0.145 62.209 62.300 0.090 0.000 0.929 23 V CB 1.418 33.316 31.823 0.126 0.000 1.030 23 V HN 0.134 nan 8.190 nan 0.000 0.427 24 Q N 1.756 121.603 119.800 0.079 0.000 2.020 24 Q HA 0.164 4.505 4.340 0.002 0.000 0.198 24 Q C 0.193 176.244 176.000 0.085 0.000 0.974 24 Q CA 1.701 57.546 55.803 0.071 0.000 0.829 24 Q CB 0.066 28.835 28.738 0.052 0.000 0.894 24 Q HN 0.788 nan 8.270 nan 0.000 0.433 25 L N -1.653 119.627 121.223 0.096 0.000 2.271 25 L HA 0.664 5.005 4.340 0.002 0.000 0.265 25 L C -0.564 176.392 176.870 0.144 0.000 1.013 25 L CA -0.819 54.086 54.840 0.107 0.000 0.820 25 L CB 2.027 44.141 42.059 0.091 0.000 1.352 25 L HN -0.216 nan 8.230 nan 0.000 0.443 26 V N 0.396 120.409 119.914 0.165 0.000 2.851 26 V HA 0.423 4.544 4.120 0.002 0.000 0.290 26 V C -1.620 174.629 176.094 0.259 0.000 1.330 26 V CA -0.520 61.901 62.300 0.202 0.000 0.944 26 V CB 1.955 33.900 31.823 0.203 0.000 1.090 26 V HN 0.756 nan 8.190 nan 0.000 0.436 27 N N 4.041 122.872 118.700 0.219 0.000 2.530 27 N HA 0.533 5.274 4.740 0.002 0.000 0.277 27 N C -1.212 174.424 175.510 0.209 0.000 1.168 27 N CA 0.109 53.300 53.050 0.234 0.000 0.979 27 N CB 1.148 39.753 38.487 0.196 0.000 1.141 27 N HN 0.640 nan 8.380 nan 0.000 0.459 28 F N 1.272 121.287 119.950 0.109 0.000 2.532 28 F HA 0.223 4.750 4.527 0.001 0.000 0.365 28 F C 0.258 176.108 175.800 0.083 0.000 1.112 28 F CA -0.638 57.431 58.000 0.114 0.000 1.082 28 F CB 0.979 40.039 39.000 0.101 0.000 1.319 28 F HN 0.179 nan 8.300 nan 0.000 0.457 29 Q N 3.378 123.234 119.800 0.094 0.000 2.323 29 Q HA 0.284 4.625 4.340 0.002 0.000 0.257 29 Q C -0.797 175.257 176.000 0.091 0.000 1.022 29 Q CA -0.276 55.549 55.803 0.037 0.000 0.919 29 Q CB 0.840 29.504 28.738 -0.124 0.000 1.220 29 Q HN 0.536 nan 8.270 nan 0.000 0.427 30 C N 3.951 123.319 119.300 0.112 0.000 2.350 30 C HA 0.544 5.005 4.460 0.002 0.000 0.348 30 C C 0.303 175.349 174.990 0.092 0.000 1.260 30 C CA -0.704 58.398 59.018 0.139 0.000 1.966 30 C CB 0.262 28.076 27.740 0.124 0.000 2.380 30 C HN 0.747 nan 8.230 nan 0.000 0.535 31 K N 1.408 121.886 120.400 0.129 0.000 2.480 31 K HA 0.266 4.587 4.320 0.002 0.000 0.258 31 K C 0.184 176.870 176.600 0.144 0.000 0.990 31 K CA -0.635 55.697 56.287 0.077 0.000 0.857 31 K CB 1.727 34.244 32.500 0.028 0.000 1.384 31 K HN 0.484 nan 8.250 nan 0.000 0.446 32 E N 0.927 121.178 120.200 0.086 0.000 2.267 32 E HA -0.201 4.150 4.350 0.002 0.000 0.197 32 E C 0.597 177.261 176.600 0.106 0.000 0.998 32 E CA 1.460 57.927 56.400 0.112 0.000 0.830 32 E CB 0.009 29.733 29.700 0.041 0.000 0.751 32 E HN 0.477 nan 8.360 nan 0.000 0.491 33 D N -1.103 119.317 120.400 0.033 0.000 2.424 33 D HA 0.204 4.845 4.640 0.002 0.000 0.220 33 D C 0.790 177.004 176.300 -0.143 0.000 1.150 33 D CA 0.367 54.341 54.000 -0.043 0.000 0.831 33 D CB 0.190 40.973 40.800 -0.028 0.000 0.981 33 D HN 0.090 nan 8.370 nan 0.000 0.500 34 G N -0.160 108.520 108.800 -0.200 0.000 2.331 34 G HA2 0.037 3.998 3.960 0.002 0.000 0.479 34 G HA3 0.037 3.998 3.960 0.002 0.000 0.479 34 G C -1.466 173.437 174.900 0.005 0.000 1.262 34 G CA -0.685 44.193 45.100 -0.370 0.000 1.029 34 G HN 0.173 nan 8.290 nan 0.000 0.487 35 I N 1.244 121.877 120.570 0.106 0.000 2.412 35 I HA 0.682 4.853 4.170 0.002 0.000 0.296 35 I C 0.527 176.728 176.117 0.140 0.000 0.987 35 I CA -0.952 60.475 61.300 0.212 0.000 1.180 35 I CB 1.594 39.830 38.000 0.393 0.000 1.340 35 I HN 0.726 nan 8.210 nan 0.000 0.455 36 I N 2.835 123.463 120.570 0.097 0.000 2.730 36 I HA 0.974 5.145 4.170 0.002 0.000 0.298 36 I C -1.026 175.107 176.117 0.028 0.000 1.089 36 I CA -0.681 60.671 61.300 0.086 0.000 1.041 36 I CB 2.336 40.410 38.000 0.124 0.000 1.235 36 I HN 0.557 nan 8.210 nan 0.000 0.423 37 A N 4.279 127.121 122.820 0.037 0.000 2.427 37 A HA 0.688 5.009 4.320 0.002 0.000 0.298 37 A C -1.243 176.403 177.584 0.103 0.000 1.036 37 A CA -0.493 51.470 52.037 -0.124 0.000 0.701 37 A CB 2.064 20.575 19.000 -0.814 0.000 1.250 37 A HN 0.815 nan 8.150 nan 0.000 0.412 38 Q N 0.383 120.258 119.800 0.124 0.000 2.337 38 Q HA 0.719 5.060 4.340 0.002 0.000 0.270 38 Q C -0.987 175.024 176.000 0.018 0.000 1.043 38 Q CA -0.607 55.119 55.803 -0.128 0.000 0.794 38 Q CB 2.376 30.561 28.738 -0.922 0.000 1.281 38 Q HN 1.228 nan 8.270 nan 0.000 0.446 39 A N 2.371 125.209 122.820 0.029 0.000 2.520 39 A HA 0.706 5.026 4.320 0.002 0.000 0.298 39 A C -1.411 176.175 177.584 0.003 0.000 1.051 39 A CA -0.462 51.617 52.037 0.069 0.000 0.690 39 A CB 1.636 20.756 19.000 0.201 0.000 1.281 39 A HN 0.448 nan 8.150 nan 0.000 0.402 40 V N 3.134 123.051 119.914 0.005 0.000 2.547 40 V HA 0.367 4.488 4.120 0.002 0.000 0.299 40 V C 0.145 176.243 176.094 0.007 0.000 1.040 40 V CA -0.564 61.728 62.300 -0.013 0.000 0.913 40 V CB 1.728 33.541 31.823 -0.016 0.000 0.992 40 V HN 1.071 nan 8.190 nan 0.000 0.449 41 D N 2.110 122.508 120.400 -0.003 0.000 2.414 41 D HA 0.026 4.667 4.640 0.002 0.000 0.251 41 D C 0.280 176.587 176.300 0.010 0.000 1.252 41 D CA -0.285 53.719 54.000 0.007 0.000 0.999 41 D CB 1.278 42.077 40.800 -0.002 0.000 1.093 41 D HN 0.448 nan 8.370 nan 0.000 0.515 42 D N -0.937 119.471 120.400 0.013 0.000 2.224 42 D HA -0.096 4.545 4.640 0.002 0.000 0.205 42 D C 1.505 177.810 176.300 0.010 0.000 0.965 42 D CA 1.091 55.099 54.000 0.014 0.000 0.852 42 D CB 0.015 40.824 40.800 0.016 0.000 0.947 42 D HN 0.405 nan 8.370 nan 0.000 0.494 43 S N -0.508 115.195 115.700 0.006 0.000 2.634 43 S HA 0.155 4.626 4.470 0.002 0.000 0.221 43 S C 0.684 175.285 174.600 0.002 0.000 0.952 43 S CA -0.436 57.767 58.200 0.004 0.000 0.930 43 S CB -0.043 63.158 63.200 0.002 0.000 0.780 43 S HN 0.139 nan 8.310 nan 0.000 0.498 44 R N 0.191 120.691 120.500 0.001 0.000 3.484 44 R HA -0.151 4.190 4.340 0.002 0.000 0.260 44 R C 0.848 177.145 176.300 -0.006 0.000 1.053 44 R CA 0.780 56.878 56.100 -0.003 0.000 0.703 44 R CB -2.215 28.085 30.300 -0.001 0.000 1.089 44 R HN 0.630 nan 8.270 nan 0.000 0.459 45 V N -3.566 116.345 119.914 -0.006 0.000 3.644 45 V HA 0.271 4.392 4.120 0.002 0.000 0.267 45 V C 0.562 176.648 176.094 -0.013 0.000 1.277 45 V CA 0.351 62.647 62.300 -0.007 0.000 1.096 45 V CB 0.369 32.190 31.823 -0.003 0.000 0.828 45 V HN 0.181 nan 8.190 nan 0.000 0.446 46 L N 1.162 122.374 121.223 -0.019 0.000 2.410 46 L HA 0.779 5.120 4.340 0.002 0.000 0.270 46 L C -1.143 175.700 176.870 -0.045 0.000 0.983 46 L CA -0.716 54.105 54.840 -0.031 0.000 0.822 46 L CB 2.033 44.074 42.059 -0.030 0.000 1.285 46 L HN 0.250 nan 8.230 nan 0.000 0.409 47 L N 5.421 126.606 121.223 -0.063 0.000 2.362 47 L HA 0.810 5.151 4.340 0.002 0.000 0.275 47 L C -1.454 175.344 176.870 -0.120 0.000 0.998 47 L CA -0.519 54.269 54.840 -0.087 0.000 0.820 47 L CB 2.065 44.068 42.059 -0.093 0.000 1.270 47 L HN 0.465 nan 8.230 nan 0.000 0.415 48 V N 3.598 123.424 119.914 -0.147 0.000 2.459 48 V HA 0.650 4.770 4.120 0.002 0.000 0.295 48 V C -0.234 175.744 176.094 -0.194 0.000 1.029 48 V CA -0.347 61.808 62.300 -0.242 0.000 0.874 48 V CB 1.637 33.210 31.823 -0.417 0.000 0.985 48 V HN 0.793 nan 8.190 nan 0.000 0.438 49 S N 4.553 120.144 115.700 -0.181 0.000 2.571 49 S HA 0.813 5.284 4.470 0.002 0.000 0.284 49 S C -1.444 173.143 174.600 -0.023 0.000 1.128 49 S CA -0.504 57.639 58.200 -0.094 0.000 0.970 49 S CB 1.434 64.567 63.200 -0.112 0.000 1.039 49 S HN 0.726 nan 8.310 nan 0.000 0.485 50 L N 3.924 125.196 121.223 0.082 0.000 2.408 50 L HA 0.823 5.164 4.340 0.002 0.000 0.268 50 L C -0.943 176.000 176.870 0.122 0.000 0.986 50 L CA -0.110 54.818 54.840 0.145 0.000 0.820 50 L CB 1.944 44.219 42.059 0.361 0.000 1.303 50 L HN 0.794 nan 8.230 nan 0.000 0.411 51 E N 5.168 125.429 120.200 0.102 0.000 2.246 51 E HA 0.622 4.973 4.350 0.002 0.000 0.266 51 E C -1.798 174.847 176.600 0.075 0.000 0.880 51 E CA -0.560 55.892 56.400 0.085 0.000 0.762 51 E CB 1.471 31.207 29.700 0.059 0.000 1.180 51 E HN 0.711 nan 8.360 nan 0.000 0.416 52 I N 3.819 124.435 120.570 0.077 0.000 2.447 52 I HA 0.457 4.628 4.170 0.002 0.000 0.287 52 I C 0.497 176.611 176.117 -0.005 0.000 1.023 52 I CA -1.060 60.259 61.300 0.033 0.000 1.083 52 I CB 1.892 39.931 38.000 0.065 0.000 1.245 52 I HN 0.614 nan 8.210 nan 0.000 0.434 53 G N 3.731 112.500 108.800 -0.053 0.000 2.504 53 G HA2 0.402 4.363 3.960 0.002 0.000 0.288 53 G HA3 0.402 4.363 3.960 0.002 0.000 0.288 53 G C 0.927 175.786 174.900 -0.067 0.000 1.182 53 G CA -0.479 44.581 45.100 -0.066 0.000 0.894 53 G HN 0.419 nan 8.290 nan 0.000 0.521 54 V N 0.571 120.412 119.914 -0.122 0.000 2.370 54 V HA -0.147 3.974 4.120 0.002 0.000 0.252 54 V C 2.618 178.746 176.094 0.057 0.000 1.068 54 V CA 1.958 64.205 62.300 -0.088 0.000 1.061 54 V CB -0.289 31.477 31.823 -0.094 0.000 0.656 54 V HN 0.611 nan 8.190 nan 0.000 0.455 55 E N -0.269 119.931 120.200 -0.001 0.000 2.478 55 E HA -0.011 4.339 4.350 0.002 0.000 0.198 55 E C 2.056 178.640 176.600 -0.026 0.000 1.046 55 E CA 0.973 57.373 56.400 0.001 0.000 0.870 55 E CB -0.159 29.534 29.700 -0.011 0.000 0.818 55 E HN 0.625 nan 8.360 nan 0.000 0.527 56 A N -0.379 122.381 122.820 -0.099 0.000 2.132 56 A HA 0.123 4.444 4.320 0.002 0.000 0.213 56 A C 0.618 177.978 177.584 -0.373 0.000 1.154 56 A CA -0.005 51.890 52.037 -0.237 0.000 0.753 56 A CB 0.009 18.812 19.000 -0.329 0.000 0.826 56 A HN 0.036 nan 8.150 nan 0.000 0.469 57 F N -0.831 119.033 119.950 -0.142 0.000 2.403 57 F HA 0.343 4.872 4.527 0.002 0.000 0.326 57 F C 1.605 177.363 175.800 -0.070 0.000 1.081 57 F CA -0.418 57.475 58.000 -0.178 0.000 1.041 57 F CB 0.931 39.811 39.000 -0.199 0.000 1.234 57 F HN 0.149 nan 8.300 nan 0.000 0.503 58 Q N 0.457 120.349 119.800 0.153 0.000 2.020 58 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 58 Q C -0.438 175.621 176.000 0.098 0.000 0.982 58 Q CA 1.574 57.439 55.803 0.103 0.000 0.838 58 Q CB 0.258 29.049 28.738 0.088 0.000 0.899 58 Q HN 0.725 nan 8.270 nan 0.000 0.423 59 E N -1.497 118.761 120.200 0.096 0.000 2.367 59 E HA 0.385 4.736 4.350 0.002 0.000 0.273 59 E C -1.956 174.644 176.600 -0.000 0.000 0.903 59 E CA -0.726 55.701 56.400 0.046 0.000 0.764 59 E CB 2.049 31.744 29.700 -0.008 0.000 1.252 59 E HN 0.112 nan 8.360 nan 0.000 0.446 60 Y N 1.103 121.281 120.300 -0.203 0.000 2.482 60 Y HA 0.442 4.993 4.550 0.001 0.000 0.334 60 Y C -1.575 174.175 175.900 -0.249 0.000 1.091 60 Y CA -0.631 57.229 58.100 -0.400 0.000 1.027 60 Y CB 1.719 39.885 38.460 -0.490 0.000 1.306 60 Y HN 0.475 nan 8.280 nan 0.000 0.446 61 R N 5.153 125.243 120.500 -0.683 0.000 2.515 61 R HA 0.670 5.011 4.340 0.002 0.000 0.278 61 R C -2.344 173.632 176.300 -0.541 0.000 1.107 61 R CA -0.448 55.412 56.100 -0.401 0.000 0.945 61 R CB 1.293 31.455 30.300 -0.230 0.000 1.219 61 R HN 0.834 nan 8.270 nan 0.000 0.434 62 C N 4.942 124.050 119.300 -0.320 0.000 3.220 62 C HA 0.250 4.711 4.460 0.002 0.000 0.352 62 C C -0.525 174.439 174.990 -0.044 0.000 1.031 62 C CA -0.640 58.246 59.018 -0.220 0.000 1.338 62 C CB 0.091 27.670 27.740 -0.267 0.000 1.763 62 C HN 0.949 nan 8.230 nan 0.000 0.548 63 D N 1.919 122.313 120.400 -0.011 0.000 2.413 63 D HA 0.312 4.952 4.640 0.002 0.000 0.237 63 D C -0.001 176.404 176.300 0.175 0.000 1.171 63 D CA 0.366 54.400 54.000 0.057 0.000 0.839 63 D CB -0.196 40.632 40.800 0.046 0.000 0.950 63 D HN 0.705 nan 8.370 nan 0.000 0.499 64 H N -1.582 117.467 119.070 -0.036 0.000 3.139 64 H HA 0.292 4.849 4.556 0.001 0.000 0.325 64 H C -2.790 172.525 175.328 -0.022 0.000 1.146 64 H CA -1.351 54.681 56.048 -0.027 0.000 1.351 64 H CB 1.493 31.235 29.762 -0.033 0.000 2.005 64 H HN -0.187 nan 8.280 nan 0.000 0.517 65 P HA 0.249 nan 4.420 nan 0.000 0.275 65 P C -1.100 176.222 177.300 0.036 0.000 1.227 65 P CA -0.349 62.745 63.100 -0.011 0.000 0.781 65 P CB 0.911 32.575 31.700 -0.061 0.000 0.906 66 V N -0.514 119.423 119.914 0.038 0.000 2.932 66 V HA 0.647 4.768 4.120 0.002 0.000 0.307 66 V C -0.628 175.497 176.094 0.052 0.000 1.147 66 V CA -0.646 61.681 62.300 0.045 0.000 0.951 66 V CB 1.930 33.777 31.823 0.039 0.000 1.031 66 V HN 0.359 nan 8.190 nan 0.000 0.426 67 T N 4.934 119.519 114.554 0.053 0.000 2.823 67 T HA 0.784 5.134 4.350 0.002 0.000 0.279 67 T C -0.426 174.330 174.700 0.093 0.000 0.998 67 T CA -0.360 61.785 62.100 0.074 0.000 0.994 67 T CB 1.217 70.114 68.868 0.050 0.000 0.960 67 T HN 0.707 nan 8.240 nan 0.000 0.448 68 L N 2.374 123.686 121.223 0.148 0.000 2.462 68 L HA 0.544 4.885 4.340 0.002 0.000 0.255 68 L C 0.751 177.727 176.870 0.178 0.000 1.076 68 L CA -1.053 53.865 54.840 0.130 0.000 0.920 68 L CB 0.953 43.069 42.059 0.095 0.000 1.214 68 L HN 0.745 nan 8.230 nan 0.000 0.472 69 G N 3.812 112.696 108.800 0.139 0.000 2.403 69 G HA2 0.686 4.647 3.960 0.002 0.000 0.259 69 G HA3 0.686 4.647 3.960 0.002 0.000 0.259 69 G C -0.332 174.633 174.900 0.108 0.000 1.244 69 G CA -0.317 44.873 45.100 0.149 0.000 0.849 69 G HN 0.581 nan 8.290 nan 0.000 0.532 70 M N 1.058 120.725 119.600 0.112 0.000 2.520 70 M HA 0.403 4.884 4.480 0.002 0.000 0.280 70 M C -1.603 174.730 176.300 0.056 0.000 1.232 70 M CA -1.085 54.250 55.300 0.058 0.000 0.892 70 M CB 2.340 34.944 32.600 0.005 0.000 1.728 70 M HN 0.292 nan 8.290 nan 0.000 0.475 71 D N 2.194 122.615 120.400 0.035 0.000 2.358 71 D HA 0.217 4.858 4.640 0.002 0.000 0.258 71 D C 0.630 176.939 176.300 0.015 0.000 1.223 71 D CA 0.009 54.028 54.000 0.032 0.000 0.886 71 D CB 1.180 41.995 40.800 0.026 0.000 1.120 71 D HN 0.732 nan 8.370 nan 0.000 0.482 72 L N 2.903 124.140 121.223 0.024 0.000 2.056 72 L HA -0.177 4.164 4.340 0.002 0.000 0.207 72 L C 2.291 179.157 176.870 -0.007 0.000 1.078 72 L CA 1.091 55.933 54.840 0.004 0.000 0.749 72 L CB -0.525 41.559 42.059 0.041 0.000 0.901 72 L HN 0.461 nan 8.230 nan 0.000 0.433 73 T N -1.207 113.352 114.554 0.009 0.000 2.788 73 T HA -0.150 4.201 4.350 0.002 0.000 0.268 73 T C 2.106 176.802 174.700 -0.006 0.000 1.044 73 T CA 1.524 63.625 62.100 0.002 0.000 1.139 73 T CB -0.207 68.666 68.868 0.010 0.000 0.867 73 T HN 0.260 nan 8.240 nan 0.000 0.454 74 S N 1.665 117.364 115.700 -0.001 0.000 2.356 74 S HA -0.037 4.433 4.470 0.002 0.000 0.223 74 S C 1.966 176.556 174.600 -0.015 0.000 1.032 74 S CA 0.961 59.160 58.200 -0.001 0.000 1.005 74 S CB -0.566 62.639 63.200 0.009 0.000 0.867 74 S HN 0.352 nan 8.310 nan 0.000 0.449 75 L N 2.246 123.451 121.223 -0.030 0.000 2.141 75 L HA -0.073 4.268 4.340 0.002 0.000 0.209 75 L C 2.146 178.973 176.870 -0.072 0.000 1.094 75 L CA 1.727 56.536 54.840 -0.052 0.000 0.763 75 L CB -0.737 41.268 42.059 -0.089 0.000 0.908 75 L HN 0.334 nan 8.230 nan 0.000 0.437 76 S N -0.810 114.847 115.700 -0.073 0.000 2.357 76 S HA -0.147 4.324 4.470 0.002 0.000 0.221 76 S C 1.859 176.418 174.600 -0.068 0.000 1.031 76 S CA 0.826 58.976 58.200 -0.084 0.000 0.982 76 S CB -0.553 62.608 63.200 -0.066 0.000 0.853 76 S HN 0.455 nan 8.310 nan 0.000 0.458 77 K N 1.645 122.016 120.400 -0.050 0.000 2.015 77 K HA -0.151 4.170 4.320 0.002 0.000 0.220 77 K C 2.059 178.612 176.600 -0.079 0.000 1.055 77 K CA 1.915 58.172 56.287 -0.050 0.000 0.951 77 K CB -0.857 31.627 32.500 -0.026 0.000 0.725 77 K HN 0.404 nan 8.250 nan 0.000 0.449 78 I N 1.004 121.530 120.570 -0.073 0.000 2.530 78 I HA -0.237 3.934 4.170 0.002 0.000 0.257 78 I C 1.908 177.943 176.117 -0.137 0.000 1.179 78 I CA 0.691 61.912 61.300 -0.131 0.000 1.440 78 I CB -0.237 37.731 38.000 -0.052 0.000 1.087 78 I HN 0.117 nan 8.210 nan 0.000 0.440 79 L N 0.384 121.566 121.223 -0.068 0.000 2.509 79 L HA 0.028 4.369 4.340 0.002 0.000 0.222 79 L C 2.353 179.183 176.870 -0.067 0.000 1.123 79 L CA 1.187 56.022 54.840 -0.008 0.000 0.856 79 L CB -0.834 41.186 42.059 -0.064 0.000 0.985 79 L HN 0.173 nan 8.230 nan 0.000 0.456 80 R N -1.593 118.837 120.500 -0.117 0.000 2.237 80 R HA -0.075 4.266 4.340 0.002 0.000 0.219 80 R C 1.686 177.862 176.300 -0.206 0.000 1.080 80 R CA 1.032 57.057 56.100 -0.125 0.000 0.995 80 R CB -0.675 29.567 30.300 -0.097 0.000 0.875 80 R HN 0.316 nan 8.270 nan 0.000 0.462 81 C N 0.646 119.730 119.300 -0.360 0.000 2.511 81 C HA 0.089 4.550 4.460 0.002 0.000 0.300 81 C C 2.169 176.724 174.990 -0.724 0.000 1.393 81 C CA -0.015 58.669 59.018 -0.558 0.000 1.637 81 C CB -1.535 25.678 27.740 -0.879 0.000 1.637 81 C HN 0.596 nan 8.230 nan 0.000 0.595 82 G N 1.164 109.735 108.800 -0.382 0.000 2.441 82 G HA2 -0.043 3.918 3.960 0.002 0.000 0.212 82 G HA3 -0.043 3.918 3.960 0.002 0.000 0.212 82 G C 1.020 175.896 174.900 -0.039 0.000 1.164 82 G CA 0.668 45.691 45.100 -0.128 0.000 0.811 82 G HN 0.639 nan 8.290 nan 0.000 0.535 83 N N 0.024 118.687 118.700 -0.062 0.000 2.946 83 N HA -0.308 4.433 4.740 0.002 0.000 0.223 83 N C 0.893 176.413 175.510 0.016 0.000 0.850 83 N CA 1.589 54.624 53.050 -0.024 0.000 1.057 83 N CB -1.040 37.435 38.487 -0.020 0.000 1.020 83 N HN 0.456 nan 8.380 nan 0.000 0.616 84 N N -2.578 116.149 118.700 0.045 0.000 2.926 84 N HA -0.146 4.595 4.740 0.002 0.000 0.192 84 N C 0.530 176.079 175.510 0.064 0.000 1.055 84 N CA 2.358 55.437 53.050 0.050 0.000 1.022 84 N CB -1.314 37.188 38.487 0.025 0.000 0.974 84 N HN 0.730 nan 8.380 nan 0.000 0.569 85 T N -2.830 111.768 114.554 0.073 0.000 3.337 85 T HA 0.375 4.726 4.350 0.002 0.000 0.299 85 T C -0.552 174.207 174.700 0.098 0.000 0.998 85 T CA -0.370 61.775 62.100 0.075 0.000 0.948 85 T CB 0.283 69.184 68.868 0.056 0.000 1.170 85 T HN 0.039 nan 8.240 nan 0.000 0.508 86 D N 1.454 121.936 120.400 0.136 0.000 2.348 86 D HA 0.375 5.016 4.640 0.002 0.000 0.249 86 D C -0.150 176.255 176.300 0.174 0.000 1.110 86 D CA -0.228 53.876 54.000 0.173 0.000 0.967 86 D CB 0.847 41.800 40.800 0.255 0.000 1.139 86 D HN -0.042 nan 8.370 nan 0.000 0.466 87 T N 1.382 116.029 114.554 0.156 0.000 2.782 87 T HA 0.230 4.581 4.350 0.002 0.000 0.298 87 T C -0.293 174.454 174.700 0.078 0.000 0.944 87 T CA -0.515 61.661 62.100 0.125 0.000 1.001 87 T CB -0.337 68.593 68.868 0.103 0.000 0.932 87 T HN 0.125 nan 8.240 nan 0.000 0.524 88 L N 5.177 126.422 121.223 0.038 0.000 2.417 88 L HA 0.562 4.903 4.340 0.002 0.000 0.268 88 L C -0.005 176.878 176.870 0.021 0.000 1.158 88 L CA 0.553 55.300 54.840 -0.156 0.000 0.819 88 L CB 1.040 42.966 42.059 -0.222 0.000 1.112 88 L HN 0.466 nan 8.230 nan 0.000 0.458 89 T N 5.869 120.372 114.554 -0.085 0.000 3.143 89 T HA 0.439 4.790 4.350 0.002 0.000 0.312 89 T C -0.587 174.074 174.700 -0.066 0.000 0.986 89 T CA -0.475 61.610 62.100 -0.025 0.000 1.024 89 T CB 0.688 69.535 68.868 -0.035 0.000 1.030 89 T HN 0.483 nan 8.240 nan 0.000 0.448 90 L N 4.132 125.320 121.223 -0.058 0.000 2.350 90 L HA 0.685 5.026 4.340 0.002 0.000 0.275 90 L C -0.379 176.422 176.870 -0.115 0.000 1.099 90 L CA -0.795 53.993 54.840 -0.086 0.000 0.808 90 L CB 0.895 42.897 42.059 -0.094 0.000 1.149 90 L HN 0.529 nan 8.230 nan 0.000 0.442 91 I N 1.955 122.472 120.570 -0.089 0.000 2.656 91 I HA 0.727 4.898 4.170 0.002 0.000 0.292 91 I C -0.546 175.528 176.117 -0.073 0.000 1.144 91 I CA -0.318 60.925 61.300 -0.094 0.000 1.038 91 I CB 2.229 40.186 38.000 -0.071 0.000 1.244 91 I HN 0.728 nan 8.210 nan 0.000 0.420 92 A N 3.906 126.677 122.820 -0.081 0.000 2.587 92 A HA 0.794 5.115 4.320 0.002 0.000 0.293 92 A C -1.770 175.779 177.584 -0.059 0.000 1.087 92 A CA -0.620 51.382 52.037 -0.057 0.000 0.692 92 A CB 1.771 20.744 19.000 -0.046 0.000 1.291 92 A HN 0.570 nan 8.150 nan 0.000 0.407 93 D N -0.257 120.116 120.400 -0.044 0.000 2.494 93 D HA 0.338 4.979 4.640 0.002 0.000 0.259 93 D C 0.745 177.018 176.300 -0.045 0.000 1.109 93 D CA -0.591 53.380 54.000 -0.048 0.000 1.040 93 D CB 0.645 41.420 40.800 -0.040 0.000 1.175 93 D HN 0.400 nan 8.370 nan 0.000 0.584 94 N N -0.355 118.309 118.700 -0.059 0.000 2.007 94 N HA -0.097 4.644 4.740 0.002 0.000 0.197 94 N C 0.127 175.619 175.510 -0.030 0.000 1.050 94 N CA 1.230 54.240 53.050 -0.066 0.000 0.856 94 N CB -0.360 38.069 38.487 -0.097 0.000 1.050 94 N HN 0.330 nan 8.380 nan 0.000 0.423 95 T N 3.235 117.775 114.554 -0.023 0.000 2.788 95 T HA 0.461 4.812 4.350 0.002 0.000 0.296 95 T C -2.534 172.163 174.700 -0.006 0.000 1.009 95 T CA -1.227 60.869 62.100 -0.007 0.000 0.949 95 T CB 2.071 70.937 68.868 -0.003 0.000 0.946 95 T HN 0.031 nan 8.240 nan 0.000 0.453 96 P HA 0.431 nan 4.420 nan 0.000 0.296 96 P C -0.236 177.068 177.300 0.007 0.000 1.306 96 P CA -0.648 62.452 63.100 0.000 0.000 0.818 96 P CB 1.231 32.933 31.700 0.003 0.000 0.969 97 D N -0.855 119.548 120.400 0.005 0.000 2.525 97 D HA 0.067 4.707 4.640 0.002 0.000 0.248 97 D C 0.055 176.362 176.300 0.012 0.000 1.000 97 D CA 0.589 54.594 54.000 0.009 0.000 0.923 97 D CB -0.176 40.629 40.800 0.007 0.000 1.101 97 D HN 0.148 nan 8.370 nan 0.000 0.493 98 S N -0.192 115.513 115.700 0.008 0.000 2.500 98 S HA 0.496 4.967 4.470 0.002 0.000 0.301 98 S C -0.702 173.902 174.600 0.006 0.000 1.092 98 S CA -0.820 57.388 58.200 0.012 0.000 1.030 98 S CB 1.774 64.983 63.200 0.015 0.000 1.031 98 S HN 0.250 nan 8.310 nan 0.000 0.483 99 I N 3.477 124.051 120.570 0.006 0.000 2.385 99 I HA 0.470 4.641 4.170 0.002 0.000 0.294 99 I C -1.346 174.778 176.117 0.012 0.000 0.988 99 I CA -0.882 60.415 61.300 -0.004 0.000 1.265 99 I CB 0.678 38.666 38.000 -0.021 0.000 1.388 99 I HN 0.508 nan 8.210 nan 0.000 0.480 100 I N 7.553 128.127 120.570 0.005 0.000 2.353 100 I HA 0.272 4.443 4.170 0.002 0.000 0.293 100 I C -0.611 175.520 176.117 0.024 0.000 0.992 100 I CA -0.145 61.173 61.300 0.030 0.000 1.268 100 I CB 1.491 39.502 38.000 0.017 0.000 1.387 100 I HN 0.403 nan 8.210 nan 0.000 0.478 101 L N 7.179 128.447 121.223 0.076 0.000 2.317 101 L HA 0.583 4.924 4.340 0.002 0.000 0.281 101 L C -0.829 176.091 176.870 0.083 0.000 1.024 101 L CA -0.390 54.464 54.840 0.022 0.000 0.810 101 L CB 1.452 43.523 42.059 0.020 0.000 1.240 101 L HN 0.397 nan 8.230 nan 0.000 0.427 102 L N 3.803 124.978 121.223 -0.081 0.000 2.471 102 L HA 0.556 4.897 4.340 0.002 0.000 0.263 102 L C -1.213 175.631 176.870 -0.042 0.000 0.985 102 L CA 0.062 54.925 54.840 0.039 0.000 0.868 102 L CB 0.631 42.711 42.059 0.033 0.000 1.203 102 L HN 0.218 nan 8.230 nan 0.000 0.429 103 F N 3.401 123.443 119.950 0.154 0.000 2.384 103 F HA 0.713 5.241 4.527 0.001 0.000 0.338 103 F C 0.556 176.415 175.800 0.097 0.000 1.103 103 F CA -0.235 57.838 58.000 0.121 0.000 1.157 103 F CB 1.139 40.215 39.000 0.127 0.000 1.167 103 F HN 0.448 nan 8.300 nan 0.000 0.529 104 E N 1.986 122.335 120.200 0.249 0.000 2.478 104 E HA 0.124 4.475 4.350 0.002 0.000 0.293 104 E C -1.708 174.970 176.600 0.130 0.000 1.011 104 E CA -0.487 56.014 56.400 0.168 0.000 0.834 104 E CB 1.764 31.535 29.700 0.119 0.000 1.226 104 E HN 0.607 nan 8.360 nan 0.000 0.419 105 D N 2.514 122.978 120.400 0.106 0.000 2.825 105 D HA 0.062 4.703 4.640 0.002 0.000 0.249 105 D C 1.582 177.923 176.300 0.068 0.000 1.286 105 D CA 1.638 55.693 54.000 0.091 0.000 1.168 105 D CB -1.079 39.769 40.800 0.079 0.000 0.926 105 D HN 0.532 nan 8.370 nan 0.000 0.216 106 T N -1.638 112.949 114.554 0.055 0.000 2.623 106 T HA -0.015 4.335 4.350 0.002 0.000 0.254 106 T C 1.312 176.036 174.700 0.041 0.000 1.075 106 T CA 1.489 63.615 62.100 0.044 0.000 1.177 106 T CB -0.503 68.386 68.868 0.036 0.000 0.869 106 T HN 0.511 nan 8.240 nan 0.000 0.403 107 K N 0.816 121.238 120.400 0.037 0.000 2.367 107 K HA 0.461 4.782 4.320 0.002 0.000 0.260 107 K C 1.258 177.879 176.600 0.034 0.000 0.980 107 K CA -0.867 55.439 56.287 0.032 0.000 1.412 107 K CB 0.290 32.805 32.500 0.025 0.000 2.934 107 K HN -0.025 nan 8.250 nan 0.000 0.985 108 K N 1.278 121.695 120.400 0.028 0.000 2.589 108 K HA -0.050 4.271 4.320 0.002 0.000 0.192 108 K C 0.837 177.454 176.600 0.029 0.000 1.029 108 K CA 0.484 56.788 56.287 0.028 0.000 1.031 108 K CB -0.315 32.197 32.500 0.021 0.000 0.821 108 K HN 0.389 nan 8.250 nan 0.000 0.502 109 D N 2.519 122.937 120.400 0.031 0.000 2.495 109 D HA -0.216 4.425 4.640 0.002 0.000 0.201 109 D C 0.522 176.841 176.300 0.032 0.000 1.041 109 D CA 1.669 55.687 54.000 0.030 0.000 0.890 109 D CB 0.203 41.023 40.800 0.034 0.000 1.089 109 D HN 0.392 nan 8.370 nan 0.000 0.471 110 R N -1.015 119.511 120.500 0.043 0.000 2.771 110 R HA 0.669 5.010 4.340 0.002 0.000 0.274 110 R C -1.348 174.993 176.300 0.069 0.000 0.987 110 R CA -0.819 55.309 56.100 0.047 0.000 0.908 110 R CB 1.330 31.655 30.300 0.043 0.000 1.213 110 R HN 0.070 nan 8.270 nan 0.000 0.468 111 I N 0.900 121.510 120.570 0.066 0.000 2.644 111 I HA 0.624 4.795 4.170 0.002 0.000 0.291 111 I C -1.183 174.984 176.117 0.083 0.000 1.180 111 I CA -0.711 60.643 61.300 0.090 0.000 1.040 111 I CB 2.528 40.567 38.000 0.064 0.000 1.255 111 I HN 0.903 nan 8.210 nan 0.000 0.422 112 A N 3.896 126.810 122.820 0.157 0.000 2.446 112 A HA 0.650 4.971 4.320 0.002 0.000 0.282 112 A C -0.926 176.756 177.584 0.164 0.000 1.102 112 A CA -0.523 51.583 52.037 0.114 0.000 0.737 112 A CB 1.217 20.364 19.000 0.245 0.000 1.212 112 A HN 0.637 nan 8.150 nan 0.000 0.434 113 E N 2.450 122.598 120.200 -0.086 0.000 2.200 113 E HA 0.497 4.848 4.350 0.002 0.000 0.283 113 E C -1.601 174.858 176.600 -0.235 0.000 1.015 113 E CA -0.015 56.367 56.400 -0.028 0.000 0.819 113 E CB 0.682 30.357 29.700 -0.041 0.000 1.081 113 E HN 0.547 nan 8.360 nan 0.000 0.397 114 Y N 0.827 121.199 120.300 0.120 0.000 2.499 114 Y HA 0.290 4.841 4.550 0.002 0.000 0.347 114 Y C 0.328 176.266 175.900 0.063 0.000 0.987 114 Y CA -0.820 57.342 58.100 0.102 0.000 1.044 114 Y CB 2.174 40.733 38.460 0.165 0.000 1.245 114 Y HN 0.344 nan 8.280 nan 0.000 0.461 115 S N 2.698 118.510 115.700 0.187 0.000 2.519 115 S HA 0.631 5.102 4.470 0.002 0.000 0.309 115 S C -1.779 172.883 174.600 0.103 0.000 1.100 115 S CA -0.577 57.689 58.200 0.110 0.000 1.059 115 S CB 0.713 63.949 63.200 0.059 0.000 1.008 115 S HN 0.597 nan 8.310 nan 0.000 0.478 116 L N 5.390 126.657 121.223 0.073 0.000 2.287 116 L HA 0.558 4.899 4.340 0.002 0.000 0.287 116 L C -0.036 176.853 176.870 0.032 0.000 1.022 116 L CA -0.313 54.556 54.840 0.049 0.000 0.814 116 L CB 1.165 43.243 42.059 0.032 0.000 1.217 116 L HN 0.756 nan 8.230 nan 0.000 0.420 117 K N 6.105 126.523 120.400 0.031 0.000 2.339 117 K HA 0.260 4.581 4.320 0.002 0.000 0.286 117 K C -1.070 175.544 176.600 0.024 0.000 1.050 117 K CA -0.321 55.981 56.287 0.025 0.000 0.956 117 K CB 0.408 32.923 32.500 0.025 0.000 0.990 117 K HN 0.736 nan 8.250 nan 0.000 0.475 118 L N 5.241 126.477 121.223 0.023 0.000 2.399 118 L HA 0.369 4.710 4.340 0.002 0.000 0.266 118 L C 0.511 177.400 176.870 0.032 0.000 1.114 118 L CA -0.667 54.190 54.840 0.028 0.000 0.804 118 L CB 1.160 43.237 42.059 0.029 0.000 1.146 118 L HN 0.673 nan 8.230 nan 0.000 0.451 119 M N -0.290 119.334 119.600 0.040 0.000 2.598 119 M HA 0.462 4.943 4.480 0.002 0.000 0.317 119 M C -1.033 175.295 176.300 0.047 0.000 1.179 119 M CA -0.850 54.474 55.300 0.040 0.000 0.936 119 M CB 1.883 34.508 32.600 0.041 0.000 1.713 119 M HN 0.278 nan 8.290 nan 0.000 0.460 120 D N 2.580 123.005 120.400 0.042 0.000 2.346 120 D HA 0.318 4.959 4.640 0.002 0.000 0.260 120 D C -1.261 175.069 176.300 0.050 0.000 1.252 120 D CA 0.099 54.126 54.000 0.044 0.000 0.895 120 D CB 0.394 41.215 40.800 0.036 0.000 1.097 120 D HN 0.448 nan 8.370 nan 0.000 0.489 121 I N 3.574 124.181 120.570 0.062 0.000 2.406 121 I HA 0.205 4.375 4.170 0.002 0.000 0.290 121 I C -0.269 175.891 176.117 0.071 0.000 0.999 121 I CA -0.948 60.394 61.300 0.070 0.000 1.124 121 I CB 1.604 39.657 38.000 0.088 0.000 1.289 121 I HN 0.293 nan 8.210 nan 0.000 0.441 122 D N 5.034 125.474 120.400 0.065 0.000 2.348 122 D HA 0.345 4.986 4.640 0.002 0.000 0.253 122 D C 0.305 176.655 176.300 0.084 0.000 1.161 122 D CA 0.048 54.086 54.000 0.064 0.000 0.876 122 D CB 1.181 42.012 40.800 0.052 0.000 1.160 122 D HN 0.545 nan 8.370 nan 0.000 0.459 123 A N 2.788 125.659 122.820 0.086 0.000 2.457 123 A HA 0.212 4.533 4.320 0.002 0.000 0.298 123 A C 0.017 177.679 177.584 0.132 0.000 1.288 123 A CA -0.275 51.834 52.037 0.120 0.000 0.956 123 A CB -0.036 19.008 19.000 0.074 0.000 1.135 123 A HN 0.405 nan 8.150 nan 0.000 0.535 124 D N 2.422 122.921 120.400 0.164 0.000 2.517 124 D HA 0.309 4.950 4.640 0.002 0.000 0.301 124 D C -0.862 175.553 176.300 0.192 0.000 1.202 124 D CA -0.235 53.849 54.000 0.141 0.000 0.910 124 D CB -0.351 40.499 40.800 0.084 0.000 1.021 124 D HN 0.400 nan 8.370 nan 0.000 0.499 125 F N 1.613 121.574 119.950 0.018 0.000 2.538 125 F HA 0.205 4.733 4.527 0.001 0.000 0.371 125 F C 0.173 175.982 175.800 0.014 0.000 1.087 125 F CA -0.307 57.703 58.000 0.016 0.000 1.250 125 F CB 0.578 39.586 39.000 0.013 0.000 1.110 125 F HN 0.097 nan 8.300 nan 0.000 0.570 126 L N 5.529 126.687 121.223 -0.107 0.000 2.334 126 L HA 0.407 4.748 4.340 0.002 0.000 0.275 126 L C -0.565 176.274 176.870 -0.051 0.000 1.036 126 L CA -0.483 54.317 54.840 -0.066 0.000 0.807 126 L CB 1.414 43.405 42.059 -0.113 0.000 1.231 126 L HN 0.353 nan 8.230 nan 0.000 0.438 127 K N 4.648 125.051 120.400 0.005 0.000 2.646 127 K HA 0.334 4.655 4.320 0.002 0.000 0.210 127 K C 0.232 176.839 176.600 0.011 0.000 1.020 127 K CA 0.001 56.302 56.287 0.023 0.000 1.040 127 K CB 0.898 33.433 32.500 0.058 0.000 1.253 127 K HN 0.640 nan 8.250 nan 0.000 0.532 128 I N -2.333 118.236 120.570 -0.001 0.000 4.018 128 I HA 0.259 4.430 4.170 0.002 0.000 0.337 128 I C 0.587 176.724 176.117 0.033 0.000 1.327 128 I CA -0.287 61.016 61.300 0.005 0.000 1.100 128 I CB 0.354 38.350 38.000 -0.007 0.000 1.025 128 I HN 0.208 nan 8.210 nan 0.000 0.396 129 E N 3.195 123.428 120.200 0.055 0.000 2.376 129 E HA 0.066 4.417 4.350 0.002 0.000 0.266 129 E C -0.299 176.352 176.600 0.086 0.000 1.009 129 E CA -0.242 56.233 56.400 0.124 0.000 0.902 129 E CB 0.726 30.493 29.700 0.112 0.000 0.972 129 E HN 0.270 nan 8.360 nan 0.000 0.439 130 E N 3.381 123.623 120.200 0.069 0.000 2.314 130 E HA 0.030 4.381 4.350 0.002 0.000 0.262 130 E C 0.695 177.293 176.600 -0.003 0.000 1.093 130 E CA -0.311 56.011 56.400 -0.130 0.000 0.908 130 E CB 1.168 30.535 29.700 -0.555 0.000 1.091 130 E HN 0.550 nan 8.360 nan 0.000 0.425 131 L N 0.590 121.782 121.223 -0.051 0.000 2.049 131 L HA -0.038 4.303 4.340 0.002 0.000 0.203 131 L C 0.852 177.731 176.870 0.015 0.000 1.074 131 L CA 1.744 56.586 54.840 0.003 0.000 0.749 131 L CB 0.096 42.147 42.059 -0.012 0.000 0.907 131 L HN 0.449 nan 8.230 nan 0.000 0.439 132 Q N -0.603 119.146 119.800 -0.084 0.000 2.333 132 Q HA 0.275 4.616 4.340 0.002 0.000 0.267 132 Q C -1.900 173.996 176.000 -0.175 0.000 1.012 132 Q CA -0.765 55.011 55.803 -0.045 0.000 0.824 132 Q CB 1.366 30.076 28.738 -0.046 0.000 1.290 132 Q HN 0.316 nan 8.270 nan 0.000 0.449 133 Y N 2.199 122.489 120.300 -0.015 0.000 2.393 133 Y HA 0.144 4.695 4.550 0.002 0.000 0.341 133 Y C 0.806 176.697 175.900 -0.015 0.000 0.988 133 Y CA -0.683 57.407 58.100 -0.016 0.000 1.078 133 Y CB 1.679 40.126 38.460 -0.021 0.000 1.203 133 Y HN 0.733 nan 8.280 nan 0.000 0.453 134 D N 0.640 121.105 120.400 0.108 0.000 2.200 134 D HA -0.178 4.463 4.640 0.002 0.000 0.192 134 D C -0.007 176.333 176.300 0.068 0.000 1.008 134 D CA 1.727 55.765 54.000 0.064 0.000 0.872 134 D CB 0.134 40.963 40.800 0.049 0.000 0.923 134 D HN 0.317 nan 8.370 nan 0.000 0.447 135 S N -2.272 113.482 115.700 0.090 0.000 2.537 135 S HA 0.553 5.024 4.470 0.002 0.000 0.270 135 S C -0.973 173.638 174.600 0.017 0.000 1.142 135 S CA -0.768 57.458 58.200 0.043 0.000 0.870 135 S CB 2.587 65.803 63.200 0.028 0.000 1.112 135 S HN -0.047 nan 8.310 nan 0.000 0.466 136 T N 2.760 117.306 114.554 -0.013 0.000 3.071 136 T HA 0.628 4.979 4.350 0.002 0.000 0.311 136 T C -1.238 173.428 174.700 -0.056 0.000 1.042 136 T CA -0.647 61.421 62.100 -0.054 0.000 1.028 136 T CB 0.820 69.658 68.868 -0.050 0.000 1.068 136 T HN 0.643 nan 8.240 nan 0.000 0.451 137 L N 0.366 121.539 121.223 -0.084 0.000 2.455 137 L HA 0.978 5.319 4.340 0.002 0.000 0.264 137 L C -0.335 176.470 176.870 -0.109 0.000 0.968 137 L CA -0.882 53.911 54.840 -0.078 0.000 0.827 137 L CB 2.339 44.360 42.059 -0.063 0.000 1.317 137 L HN 0.636 nan 8.230 nan 0.000 0.407 138 S N 3.328 118.976 115.700 -0.087 0.000 2.578 138 S HA 0.962 5.433 4.470 0.002 0.000 0.301 138 S C -0.546 174.011 174.600 -0.072 0.000 1.091 138 S CA -0.694 57.448 58.200 -0.097 0.000 1.032 138 S CB 1.892 65.045 63.200 -0.078 0.000 1.064 138 S HN 1.150 nan 8.310 nan 0.000 0.508 139 L N -2.530 118.649 121.223 -0.073 0.000 2.794 139 L HA 0.688 5.029 4.340 0.002 0.000 0.261 139 L C -3.057 173.803 176.870 -0.017 0.000 0.989 139 L CA -1.987 52.834 54.840 -0.032 0.000 0.900 139 L CB 0.645 42.697 42.059 -0.012 0.000 1.473 139 L HN 0.413 nan 8.230 nan 0.000 0.414 140 P HA 0.013 nan 4.420 nan 0.000 0.261 140 P C 0.785 178.115 177.300 0.050 0.000 1.173 140 P CA 0.482 63.594 63.100 0.021 0.000 0.760 140 P CB 1.145 32.860 31.700 0.025 0.000 0.783 141 S N 1.506 117.231 115.700 0.043 0.000 2.447 141 S HA -0.123 4.347 4.470 0.002 0.000 0.233 141 S C 1.510 176.185 174.600 0.124 0.000 1.006 141 S CA 1.237 59.484 58.200 0.078 0.000 0.957 141 S CB -0.632 62.593 63.200 0.042 0.000 0.773 141 S HN 0.521 nan 8.310 nan 0.000 0.507 142 S N 0.410 116.157 115.700 0.078 0.000 2.486 142 S HA 0.181 4.652 4.470 0.002 0.000 0.220 142 S C 1.690 176.322 174.600 0.054 0.000 1.011 142 S CA 0.355 58.589 58.200 0.057 0.000 0.921 142 S CB -0.340 62.879 63.200 0.031 0.000 0.785 142 S HN 0.648 nan 8.310 nan 0.000 0.517 143 E N 1.166 121.408 120.200 0.070 0.000 2.038 143 E HA -0.174 4.177 4.350 0.002 0.000 0.195 143 E C 1.717 178.379 176.600 0.102 0.000 1.000 143 E CA 1.389 57.830 56.400 0.069 0.000 0.803 143 E CB -0.346 29.396 29.700 0.070 0.000 0.750 143 E HN 0.470 nan 8.360 nan 0.000 0.448 144 F N 0.943 120.883 119.950 -0.017 0.000 2.126 144 F HA -0.203 4.324 4.527 0.001 0.000 0.299 144 F C 2.534 178.323 175.800 -0.018 0.000 1.096 144 F CA 1.730 59.718 58.000 -0.019 0.000 1.255 144 F CB -0.795 38.191 39.000 -0.024 0.000 0.997 144 F HN 0.018 nan 8.300 nan 0.000 0.479 145 S N -0.340 115.372 115.700 0.020 0.000 2.370 145 S HA -0.265 4.206 4.470 0.002 0.000 0.226 145 S C 2.145 176.661 174.600 -0.139 0.000 1.033 145 S CA 1.742 59.893 58.200 -0.082 0.000 1.011 145 S CB -0.396 62.808 63.200 0.006 0.000 0.852 145 S HN 0.382 nan 8.310 nan 0.000 0.457 146 K N 1.236 121.585 120.400 -0.084 0.000 2.007 146 K HA 0.106 4.427 4.320 0.002 0.000 0.206 146 K C 1.811 178.347 176.600 -0.107 0.000 1.047 146 K CA 1.485 57.728 56.287 -0.073 0.000 0.937 146 K CB -0.690 31.789 32.500 -0.035 0.000 0.718 146 K HN 0.449 nan 8.250 nan 0.000 0.438 147 I N 0.094 120.589 120.570 -0.124 0.000 2.069 147 I HA -0.333 3.838 4.170 0.002 0.000 0.237 147 I C 2.118 178.110 176.117 -0.208 0.000 1.053 147 I CA 1.464 62.680 61.300 -0.140 0.000 1.311 147 I CB -0.561 37.369 38.000 -0.117 0.000 1.030 147 I HN -0.068 nan 8.210 nan 0.000 0.398 148 V N 0.641 120.328 119.914 -0.379 0.000 2.317 148 V HA -0.345 3.776 4.120 0.002 0.000 0.251 148 V C 2.619 178.594 176.094 -0.199 0.000 1.065 148 V CA 2.031 64.120 62.300 -0.351 0.000 1.049 148 V CB -0.862 30.640 31.823 -0.535 0.000 0.651 148 V HN 0.362 nan 8.190 nan 0.000 0.450 149 R N -0.265 120.130 120.500 -0.174 0.000 2.080 149 R HA -0.166 4.175 4.340 0.002 0.000 0.236 149 R C 2.180 178.431 176.300 -0.081 0.000 1.137 149 R CA 1.956 57.990 56.100 -0.109 0.000 0.943 149 R CB -0.522 29.725 30.300 -0.089 0.000 0.846 149 R HN 0.596 nan 8.270 nan 0.000 0.431 150 D N 0.838 121.192 120.400 -0.077 0.000 2.088 150 D HA -0.187 4.454 4.640 0.002 0.000 0.191 150 D C 1.989 178.256 176.300 -0.054 0.000 0.992 150 D CA 1.349 55.315 54.000 -0.057 0.000 0.831 150 D CB -0.417 40.353 40.800 -0.050 0.000 0.973 150 D HN 0.203 nan 8.370 nan 0.000 0.447 151 L N 0.808 121.992 121.223 -0.064 0.000 2.353 151 L HA -0.084 4.257 4.340 0.002 0.000 0.220 151 L C 2.318 179.158 176.870 -0.050 0.000 1.133 151 L CA 0.505 55.313 54.840 -0.053 0.000 0.798 151 L CB -0.327 41.699 42.059 -0.055 0.000 0.922 151 L HN -0.121 nan 8.230 nan 0.000 0.445 152 S N -0.636 115.027 115.700 -0.060 0.000 2.507 152 S HA -0.111 4.360 4.470 0.002 0.000 0.235 152 S C 1.926 176.503 174.600 -0.037 0.000 0.988 152 S CA 0.754 58.924 58.200 -0.050 0.000 0.944 152 S CB -0.070 63.095 63.200 -0.058 0.000 0.762 152 S HN 0.473 nan 8.310 nan 0.000 0.526 153 Q N 0.135 119.914 119.800 -0.035 0.000 2.212 153 Q HA 0.100 4.441 4.340 0.002 0.000 0.199 153 Q C 1.672 177.658 176.000 -0.023 0.000 0.950 153 Q CA 0.825 56.612 55.803 -0.028 0.000 0.863 153 Q CB -0.210 28.512 28.738 -0.027 0.000 0.944 153 Q HN 0.470 nan 8.270 nan 0.000 0.465 154 L N -0.457 120.752 121.223 -0.023 0.000 2.249 154 L HA 0.098 4.439 4.340 0.002 0.000 0.207 154 L C 1.028 177.888 176.870 -0.017 0.000 1.090 154 L CA 0.445 55.274 54.840 -0.019 0.000 0.802 154 L CB 0.264 42.312 42.059 -0.019 0.000 0.947 154 L HN -0.084 nan 8.230 nan 0.000 0.453 155 S N -2.032 113.656 115.700 -0.020 0.000 2.537 155 S HA 0.262 4.733 4.470 0.002 0.000 0.271 155 S C -0.367 174.222 174.600 -0.018 0.000 1.148 155 S CA -0.645 57.544 58.200 -0.017 0.000 0.868 155 S CB 1.154 64.345 63.200 -0.015 0.000 1.115 155 S HN 0.049 nan 8.310 nan 0.000 0.461 156 D N 1.663 122.054 120.400 -0.015 0.000 2.348 156 D HA 0.177 4.818 4.640 0.002 0.000 0.216 156 D C -0.146 176.146 176.300 -0.014 0.000 0.970 156 D CA 0.909 54.901 54.000 -0.014 0.000 0.889 156 D CB 0.244 41.038 40.800 -0.010 0.000 0.912 156 D HN 0.383 nan 8.370 nan 0.000 0.524 157 S N 0.077 115.770 115.700 -0.013 0.000 2.789 157 S HA 0.418 4.889 4.470 0.002 0.000 0.286 157 S C -0.128 174.466 174.600 -0.010 0.000 1.153 157 S CA -0.720 57.474 58.200 -0.009 0.000 1.084 157 S CB 1.345 64.542 63.200 -0.005 0.000 1.036 157 S HN 0.010 nan 8.310 nan 0.000 0.484 158 I N 3.272 123.835 120.570 -0.012 0.000 2.472 158 I HA 0.359 4.529 4.170 0.002 0.000 0.290 158 I C 0.300 176.419 176.117 0.002 0.000 1.016 158 I CA -0.354 60.939 61.300 -0.012 0.000 1.348 158 I CB 0.964 38.949 38.000 -0.025 0.000 1.417 158 I HN 0.653 nan 8.210 nan 0.000 0.521 159 N N 6.131 124.834 118.700 0.006 0.000 2.296 159 N HA 0.564 5.305 4.740 0.002 0.000 0.294 159 N C -1.414 174.108 175.510 0.021 0.000 1.033 159 N CA -0.578 52.480 53.050 0.014 0.000 0.839 159 N CB 1.420 39.913 38.487 0.009 0.000 1.395 159 N HN 0.468 nan 8.380 nan 0.000 0.479 160 I N 2.447 123.035 120.570 0.029 0.000 2.460 160 I HA 0.408 4.579 4.170 0.002 0.000 0.298 160 I C -0.212 175.922 176.117 0.027 0.000 0.989 160 I CA -0.620 60.702 61.300 0.036 0.000 1.173 160 I CB 1.621 39.653 38.000 0.052 0.000 1.338 160 I HN 0.440 nan 8.210 nan 0.000 0.456 161 M N 6.621 126.235 119.600 0.025 0.000 2.213 161 M HA 0.533 5.014 4.480 0.002 0.000 0.286 161 M C -1.354 174.956 176.300 0.018 0.000 1.008 161 M CA -0.381 54.931 55.300 0.019 0.000 0.937 161 M CB 2.578 35.187 32.600 0.014 0.000 1.600 161 M HN 0.417 nan 8.290 nan 0.000 0.450 162 I N 2.506 123.085 120.570 0.016 0.000 2.569 162 I HA 0.684 4.855 4.170 0.002 0.000 0.296 162 I C -0.212 175.911 176.117 0.011 0.000 1.028 162 I CA -0.126 61.182 61.300 0.013 0.000 1.082 162 I CB 2.576 40.583 38.000 0.012 0.000 1.264 162 I HN 0.720 nan 8.210 nan 0.000 0.429 163 T N 0.000 114.559 114.554 0.009 0.000 3.816 163 T HA 0.000 4.351 4.350 0.002 0.000 0.228 163 T CA 0.000 62.104 62.100 0.007 0.000 1.349 163 T CB 0.000 68.872 68.868 0.007 0.000 0.612 163 T HN 0.000 nan 8.240 nan 0.000 0.658