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 1e50_1_F DATA FIRST_RESID 2 DATA SEQUENCE PRVVPDQRSK FENEEFFRKL SRECEIKYTG FRDRPHEERQ ARFQNACRDG DATA SEQUENCE RSEIAFVATG TNLSLQFFPX XXXXXXXXTP SREYVDLERE AGKVYLKAPM DATA SEQUENCE ILNGVCVIWK GWIDLQRLDG MGCLEFDEER AQQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.021 0.000 1.155 2 P CA 0.000 63.109 63.100 0.016 0.000 0.800 2 P CB 0.000 31.710 31.700 0.016 0.000 0.726 3 R N 0.880 121.397 120.500 0.029 0.000 2.522 3 R HA 0.647 4.987 4.340 -0.000 0.000 0.273 3 R C -1.573 174.755 176.300 0.046 0.000 1.133 3 R CA -0.408 55.711 56.100 0.033 0.000 0.969 3 R CB 1.386 31.703 30.300 0.028 0.000 1.235 3 R HN 0.082 nan 8.270 nan 0.000 0.433 4 V N 0.606 120.549 119.914 0.047 0.000 3.160 4 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 4 V C -0.431 175.696 176.094 0.055 0.000 1.181 4 V CA -1.042 61.295 62.300 0.062 0.000 1.047 4 V CB 2.016 33.879 31.823 0.067 0.000 1.068 4 V HN 0.351 nan 8.190 nan 0.000 0.441 5 V N 2.669 122.620 119.914 0.062 0.000 3.051 5 V HA 0.219 4.339 4.120 -0.000 0.000 0.306 5 V C -0.763 175.357 176.094 0.042 0.000 1.083 5 V CA -0.415 61.914 62.300 0.049 0.000 1.104 5 V CB 1.042 32.894 31.823 0.049 0.000 1.027 5 V HN 1.004 nan 8.190 nan 0.000 0.483 6 P HA -0.107 nan 4.420 nan 0.000 0.218 6 P C 0.246 177.562 177.300 0.028 0.000 1.148 6 P CA 1.243 64.360 63.100 0.028 0.000 0.822 6 P CB 0.261 31.973 31.700 0.020 0.000 0.784 7 D N -0.877 119.535 120.400 0.019 0.000 2.456 7 D HA 0.102 4.742 4.640 -0.000 0.000 0.287 7 D C 1.182 177.473 176.300 -0.015 0.000 1.186 7 D CA -0.400 53.602 54.000 0.003 0.000 0.916 7 D CB 0.306 41.099 40.800 -0.013 0.000 1.029 7 D HN -0.085 nan 8.370 nan 0.000 0.498 8 Q N 1.153 120.973 119.800 0.034 0.000 1.956 8 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 8 Q C 1.930 177.803 176.000 -0.213 0.000 0.998 8 Q CA 1.837 57.673 55.803 0.056 0.000 0.855 8 Q CB -0.055 28.886 28.738 0.339 0.000 0.928 8 Q HN 0.459 nan 8.270 nan 0.000 0.418 9 R N 0.280 120.413 120.500 -0.612 0.000 2.133 9 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 9 R C 2.281 178.282 176.300 -0.497 0.000 1.151 9 R CA 1.914 57.267 56.100 -1.245 0.000 0.971 9 R CB -0.503 29.098 30.300 -1.164 0.000 0.866 9 R HN 0.131 nan 8.270 nan 0.000 0.447 10 S N 0.099 115.639 115.700 -0.267 0.000 2.383 10 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 10 S C 1.891 176.428 174.600 -0.105 0.000 1.026 10 S CA 1.435 59.549 58.200 -0.144 0.000 0.981 10 S CB -0.180 62.969 63.200 -0.086 0.000 0.818 10 S HN 0.543 nan 8.310 nan 0.000 0.472 11 K N -0.484 119.848 120.400 -0.113 0.000 2.057 11 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 11 K C 1.868 178.378 176.600 -0.149 0.000 1.050 11 K CA 1.431 57.669 56.287 -0.081 0.000 0.935 11 K CB -0.401 32.056 32.500 -0.070 0.000 0.715 11 K HN 0.450 nan 8.250 nan 0.000 0.439 12 F N 1.988 121.665 119.950 -0.455 0.000 2.269 12 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 12 F C 1.551 177.252 175.800 -0.165 0.000 1.082 12 F CA 1.504 59.210 58.000 -0.490 0.000 1.360 12 F CB 0.255 38.969 39.000 -0.478 0.000 1.041 12 F HN 0.137 nan 8.300 nan 0.000 0.512 13 E N -0.776 119.411 120.200 -0.021 0.000 2.276 13 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 13 E C 1.059 177.634 176.600 -0.042 0.000 0.983 13 E CA 0.587 56.977 56.400 -0.018 0.000 0.861 13 E CB -0.003 29.692 29.700 -0.009 0.000 0.817 13 E HN 0.416 nan 8.360 nan 0.000 0.485 14 N N 0.803 119.484 118.700 -0.032 0.000 2.220 14 N HA 0.001 4.741 4.740 -0.000 0.000 0.195 14 N C -0.153 175.367 175.510 0.017 0.000 1.123 14 N CA 0.163 53.206 53.050 -0.011 0.000 0.874 14 N CB 0.700 39.181 38.487 -0.009 0.000 0.995 14 N HN 0.130 nan 8.380 nan 0.000 0.498 15 E N 1.694 121.928 120.200 0.058 0.000 2.146 15 E HA 0.056 4.406 4.350 -0.000 0.000 0.282 15 E C 0.306 176.974 176.600 0.112 0.000 0.989 15 E CA -0.427 56.053 56.400 0.133 0.000 0.799 15 E CB 1.025 30.891 29.700 0.276 0.000 1.088 15 E HN 0.001 nan 8.360 nan 0.000 0.397 16 E N 4.731 124.965 120.200 0.056 0.000 2.095 16 E HA -0.331 4.019 4.350 -0.000 0.000 0.212 16 E C 1.401 177.970 176.600 -0.051 0.000 1.044 16 E CA 1.710 58.108 56.400 -0.004 0.000 0.857 16 E CB -0.902 28.801 29.700 0.005 0.000 0.764 16 E HN 0.708 nan 8.360 nan 0.000 0.462 17 F N 0.761 120.630 119.950 -0.135 0.000 2.082 17 F HA -0.291 4.236 4.527 0.000 0.000 0.298 17 F C 2.004 177.535 175.800 -0.448 0.000 1.091 17 F CA 2.012 59.829 58.000 -0.306 0.000 1.230 17 F CB -0.394 38.358 39.000 -0.414 0.000 0.983 17 F HN 0.036 nan 8.300 nan 0.000 0.485 18 F N -0.215 119.580 119.950 -0.259 0.000 2.473 18 F HA 0.095 4.622 4.527 -0.000 0.000 0.294 18 F C 2.345 177.778 175.800 -0.612 0.000 1.103 18 F CA 0.669 58.352 58.000 -0.528 0.000 1.442 18 F CB -0.576 38.068 39.000 -0.594 0.000 1.097 18 F HN -0.218 nan 8.300 nan 0.000 0.547 19 R N 1.035 121.384 120.500 -0.253 0.000 2.070 19 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 19 R C 1.896 178.042 176.300 -0.256 0.000 1.137 19 R CA 1.421 57.379 56.100 -0.236 0.000 0.945 19 R CB -0.627 29.591 30.300 -0.137 0.000 0.845 19 R HN 0.248 nan 8.270 nan 0.000 0.430 20 K N 0.376 120.610 120.400 -0.277 0.000 2.360 20 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 20 K C 1.074 177.438 176.600 -0.393 0.000 1.046 20 K CA 0.830 56.947 56.287 -0.285 0.000 0.940 20 K CB 0.053 32.388 32.500 -0.275 0.000 0.748 20 K HN 0.043 nan 8.250 nan 0.000 0.465 21 L N -0.278 120.632 121.223 -0.522 0.000 2.766 21 L HA 0.063 4.403 4.340 -0.000 0.000 0.242 21 L C 1.722 178.345 176.870 -0.413 0.000 1.136 21 L CA 0.746 55.167 54.840 -0.698 0.000 0.933 21 L CB 0.447 41.889 42.059 -1.027 0.000 1.241 21 L HN 0.034 nan 8.230 nan 0.000 0.522 22 S N -0.885 114.652 115.700 -0.272 0.000 2.461 22 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 22 S C 0.998 175.585 174.600 -0.022 0.000 1.005 22 S CA 0.055 58.203 58.200 -0.087 0.000 0.942 22 S CB -0.053 63.083 63.200 -0.108 0.000 0.776 22 S HN 0.323 nan 8.310 nan 0.000 0.514 23 R N 1.519 121.977 120.500 -0.071 0.000 2.514 23 R HA 0.412 4.752 4.340 -0.000 0.000 0.301 23 R C -0.720 175.555 176.300 -0.042 0.000 0.962 23 R CA -0.629 55.452 56.100 -0.032 0.000 0.882 23 R CB 1.011 31.294 30.300 -0.029 0.000 1.143 23 R HN 0.290 nan 8.270 nan 0.000 0.452 24 E N 1.815 122.008 120.200 -0.011 0.000 3.056 24 E HA -0.145 4.205 4.350 -0.000 0.000 0.264 24 E C -0.214 176.377 176.600 -0.015 0.000 0.899 24 E CA 0.758 57.153 56.400 -0.009 0.000 0.966 24 E CB 0.124 29.845 29.700 0.034 0.000 0.913 24 E HN 0.630 nan 8.360 nan 0.000 0.522 25 C N 1.096 120.385 119.300 -0.018 0.000 3.318 25 C HA 0.378 4.838 4.460 -0.000 0.000 0.322 25 C C -0.333 174.647 174.990 -0.017 0.000 1.398 25 C CA -1.215 57.802 59.018 -0.003 0.000 1.339 25 C CB 0.914 28.655 27.740 0.001 0.000 1.668 25 C HN 0.666 nan 8.230 nan 0.000 0.462 26 E N 1.485 121.676 120.200 -0.016 0.000 2.415 26 E HA 0.334 4.684 4.350 -0.000 0.000 0.260 26 E C -0.002 176.573 176.600 -0.043 0.000 1.016 26 E CA 0.461 56.825 56.400 -0.060 0.000 0.924 26 E CB 0.383 30.064 29.700 -0.031 0.000 0.961 26 E HN 0.621 nan 8.360 nan 0.000 0.459 27 I N -0.167 120.310 120.570 -0.155 0.000 2.863 27 I HA 0.610 4.780 4.170 -0.000 0.000 0.311 27 I C -0.479 175.566 176.117 -0.119 0.000 1.026 27 I CA -1.022 60.190 61.300 -0.148 0.000 1.077 27 I CB 1.912 39.803 38.000 -0.181 0.000 1.262 27 I HN 0.252 nan 8.210 nan 0.000 0.461 28 K N 3.165 123.521 120.400 -0.073 0.000 2.565 28 K HA 0.238 4.558 4.320 -0.000 0.000 0.251 28 K C -1.741 174.852 176.600 -0.012 0.000 0.956 28 K CA -0.643 55.615 56.287 -0.050 0.000 0.809 28 K CB 1.985 34.460 32.500 -0.041 0.000 1.267 28 K HN 0.682 nan 8.250 nan 0.000 0.438 29 Y N 3.463 123.673 120.300 -0.150 0.000 2.717 29 Y HA -0.031 4.519 4.550 -0.000 0.000 0.330 29 Y C 0.855 176.732 175.900 -0.039 0.000 1.217 29 Y CA 1.375 59.408 58.100 -0.112 0.000 1.506 29 Y CB 0.907 39.186 38.460 -0.303 0.000 1.268 29 Y HN 0.688 nan 8.280 nan 0.000 0.561 30 T N 1.715 115.934 114.554 -0.559 0.000 3.040 30 T HA 0.355 4.705 4.350 -0.000 0.000 0.266 30 T C 0.737 175.052 174.700 -0.641 0.000 1.005 30 T CA 0.103 61.915 62.100 -0.480 0.000 0.906 30 T CB -0.381 68.343 68.868 -0.240 0.000 1.082 30 T HN 0.804 nan 8.240 nan 0.000 0.531 31 G N 0.745 108.807 108.800 -1.230 0.000 2.483 31 G HA2 0.436 4.396 3.960 -0.000 0.000 0.248 31 G HA3 0.436 4.396 3.960 -0.000 0.000 0.248 31 G C -0.161 174.589 174.900 -0.250 0.000 1.248 31 G CA -0.749 43.948 45.100 -0.671 0.000 0.838 31 G HN 0.335 nan 8.290 nan 0.000 0.566 32 F N -0.450 119.437 119.950 -0.105 0.000 3.067 32 F HA -0.229 4.298 4.527 -0.000 0.000 0.279 32 F C 1.973 177.750 175.800 -0.037 0.000 0.945 32 F CA 0.627 58.618 58.000 -0.015 0.000 0.948 32 F CB -1.352 37.699 39.000 0.085 0.000 0.898 32 F HN 0.592 nan 8.300 nan 0.000 0.746 33 R N 0.936 121.432 120.500 -0.007 0.000 2.206 33 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 33 R C 0.233 176.564 176.300 0.052 0.000 1.117 33 R CA 2.450 58.545 56.100 -0.008 0.000 0.915 33 R CB -0.418 29.854 30.300 -0.046 0.000 0.888 33 R HN 0.339 nan 8.270 nan 0.000 0.432 34 D N 0.690 121.120 120.400 0.051 0.000 2.453 34 D HA 0.243 4.883 4.640 -0.000 0.000 0.223 34 D C -0.557 175.801 176.300 0.097 0.000 1.183 34 D CA 0.330 54.367 54.000 0.061 0.000 0.933 34 D CB 0.407 41.230 40.800 0.039 0.000 1.038 34 D HN 0.006 nan 8.370 nan 0.000 0.513 35 R N 1.996 122.559 120.500 0.105 0.000 2.725 35 R HA 0.244 4.584 4.340 -0.000 0.000 0.254 35 R C -2.892 173.461 176.300 0.089 0.000 1.076 35 R CA -1.653 54.511 56.100 0.105 0.000 0.940 35 R CB 0.633 31.025 30.300 0.153 0.000 1.260 35 R HN 0.123 nan 8.270 nan 0.000 0.466 36 P HA -0.045 nan 4.420 nan 0.000 0.263 36 P C 0.685 178.034 177.300 0.081 0.000 1.175 36 P CA 0.402 63.545 63.100 0.072 0.000 0.761 36 P CB 0.373 32.100 31.700 0.045 0.000 0.794 37 H N 2.795 121.888 119.070 0.038 0.000 2.390 37 H HA -0.204 4.352 4.556 -0.000 0.000 0.298 37 H C 1.309 176.658 175.328 0.034 0.000 1.106 37 H CA 2.122 58.196 56.048 0.043 0.000 1.297 37 H CB 0.198 29.980 29.762 0.032 0.000 1.375 37 H HN 0.437 nan 8.280 nan 0.000 0.509 38 E N 0.117 120.321 120.200 0.006 0.000 2.150 38 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 38 E C 2.205 178.753 176.600 -0.087 0.000 0.985 38 E CA 1.161 57.538 56.400 -0.039 0.000 0.814 38 E CB -0.093 29.620 29.700 0.023 0.000 0.752 38 E HN 0.663 nan 8.360 nan 0.000 0.466 39 E N 0.699 120.856 120.200 -0.071 0.000 2.072 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 39 E C 1.910 178.426 176.600 -0.140 0.000 0.982 39 E CA 0.608 56.949 56.400 -0.100 0.000 0.803 39 E CB 0.098 29.750 29.700 -0.081 0.000 0.755 39 E HN 0.117 nan 8.360 nan 0.000 0.453 40 R N 0.185 120.626 120.500 -0.097 0.000 2.127 40 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 40 R C 2.484 178.747 176.300 -0.062 0.000 1.134 40 R CA 1.542 57.645 56.100 0.006 0.000 0.975 40 R CB -0.172 30.195 30.300 0.111 0.000 0.865 40 R HN 0.327 nan 8.270 nan 0.000 0.447 41 Q N -0.052 119.634 119.800 -0.190 0.000 2.119 41 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 41 Q C 2.171 178.132 176.000 -0.065 0.000 0.972 41 Q CA 1.413 57.127 55.803 -0.147 0.000 0.847 41 Q CB -0.056 28.576 28.738 -0.178 0.000 0.903 41 Q HN 0.359 nan 8.270 nan 0.000 0.433 42 A N 1.348 124.111 122.820 -0.096 0.000 1.841 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 42 A C 2.021 179.534 177.584 -0.119 0.000 1.195 42 A CA 0.934 52.915 52.037 -0.094 0.000 0.611 42 A CB -0.323 18.615 19.000 -0.104 0.000 0.835 42 A HN 0.127 nan 8.150 nan 0.000 0.443 43 R N -1.178 119.214 120.500 -0.180 0.000 2.112 43 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 43 R C 1.943 178.187 176.300 -0.094 0.000 1.137 43 R CA 1.806 57.780 56.100 -0.211 0.000 0.944 43 R CB -1.502 28.510 30.300 -0.481 0.000 0.857 43 R HN 0.608 nan 8.270 nan 0.000 0.435 44 F N 2.491 122.246 119.950 -0.325 0.000 2.126 44 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 44 F C 2.526 178.168 175.800 -0.264 0.000 1.096 44 F CA 1.605 59.283 58.000 -0.535 0.000 1.255 44 F CB -0.206 38.273 39.000 -0.868 0.000 0.997 44 F HN -0.001 nan 8.300 nan 0.000 0.479 45 Q N 0.368 120.019 119.800 -0.248 0.000 2.020 45 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 45 Q C 2.084 177.941 176.000 -0.238 0.000 0.982 45 Q CA 1.620 57.274 55.803 -0.248 0.000 0.838 45 Q CB -0.716 27.966 28.738 -0.094 0.000 0.899 45 Q HN 0.474 nan 8.270 nan 0.000 0.423 46 N N 0.803 119.408 118.700 -0.159 0.000 2.013 46 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 46 N C 1.787 177.235 175.510 -0.103 0.000 1.051 46 N CA 1.594 54.583 53.050 -0.103 0.000 0.851 46 N CB -0.608 37.841 38.487 -0.064 0.000 1.044 46 N HN 0.244 nan 8.380 nan 0.000 0.422 47 A N 0.905 123.668 122.820 -0.094 0.000 1.940 47 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 47 A C 2.786 180.321 177.584 -0.082 0.000 1.190 47 A CA 1.903 53.915 52.037 -0.041 0.000 0.647 47 A CB -1.247 17.771 19.000 0.030 0.000 0.821 47 A HN 0.503 nan 8.150 nan 0.000 0.457 48 C N -1.415 117.723 119.300 -0.270 0.000 2.462 48 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 48 C C 2.822 177.727 174.990 -0.143 0.000 1.253 48 C CA 1.076 59.937 59.018 -0.262 0.000 1.713 48 C CB -1.283 26.105 27.740 -0.585 0.000 2.049 48 C HN 0.614 nan 8.230 nan 0.000 0.477 49 R N 0.734 121.148 120.500 -0.143 0.000 2.159 49 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 49 R C 0.733 177.025 176.300 -0.014 0.000 1.131 49 R CA 1.137 57.191 56.100 -0.076 0.000 0.982 49 R CB -0.351 29.910 30.300 -0.065 0.000 0.868 49 R HN 0.622 nan 8.270 nan 0.000 0.453 50 D N -0.583 119.823 120.400 0.009 0.000 2.336 50 D HA 0.093 4.733 4.640 -0.000 0.000 0.228 50 D C 0.840 177.224 176.300 0.140 0.000 1.120 50 D CA 0.457 54.505 54.000 0.081 0.000 0.839 50 D CB 0.666 41.507 40.800 0.069 0.000 0.932 50 D HN 0.363 nan 8.370 nan 0.000 0.509 51 G N 2.464 111.285 108.800 0.035 0.000 2.168 51 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 51 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 51 G C 0.376 175.250 174.900 -0.043 0.000 0.997 51 G CA 0.551 45.575 45.100 -0.127 0.000 0.708 51 G HN 0.516 nan 8.290 nan 0.000 0.520 52 R N -1.597 118.932 120.500 0.049 0.000 2.725 52 R HA 0.836 5.176 4.340 -0.000 0.000 0.277 52 R C -0.981 175.333 176.300 0.023 0.000 0.987 52 R CA -0.078 55.965 56.100 -0.095 0.000 0.901 52 R CB 2.071 32.369 30.300 -0.003 0.000 1.207 52 R HN 0.582 nan 8.270 nan 0.000 0.463 53 S N 0.575 116.230 115.700 -0.074 0.000 2.595 53 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 53 S C -1.890 172.733 174.600 0.039 0.000 1.145 53 S CA -0.763 57.516 58.200 0.131 0.000 0.825 53 S CB 1.873 65.285 63.200 0.354 0.000 1.107 53 S HN 0.713 nan 8.310 nan 0.000 0.461 54 E N 1.649 121.959 120.200 0.183 0.000 2.220 54 E HA 0.572 4.921 4.350 -0.000 0.000 0.256 54 E C -1.198 175.418 176.600 0.027 0.000 0.881 54 E CA -0.281 56.123 56.400 0.006 0.000 0.766 54 E CB 1.426 31.086 29.700 -0.067 0.000 1.187 54 E HN 0.474 nan 8.360 nan 0.000 0.419 55 I N 1.833 122.352 120.570 -0.086 0.000 2.730 55 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 55 I C -0.612 175.427 176.117 -0.131 0.000 1.089 55 I CA -0.930 60.327 61.300 -0.072 0.000 1.041 55 I CB 2.109 40.064 38.000 -0.075 0.000 1.235 55 I HN 0.453 nan 8.210 nan 0.000 0.423 56 A N 4.501 127.258 122.820 -0.106 0.000 2.386 56 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 56 A C -1.241 176.278 177.584 -0.108 0.000 1.068 56 A CA -0.420 51.566 52.037 -0.085 0.000 0.743 56 A CB 0.798 19.785 19.000 -0.022 0.000 1.258 56 A HN 0.483 nan 8.150 nan 0.000 0.429 57 F N 2.385 122.386 119.950 0.085 0.000 2.466 57 F HA 0.242 4.769 4.527 -0.000 0.000 0.363 57 F C 1.877 177.673 175.800 -0.006 0.000 1.109 57 F CA 0.323 58.339 58.000 0.028 0.000 1.161 57 F CB 0.833 39.826 39.000 -0.012 0.000 1.117 57 F HN 0.481 nan 8.300 nan 0.000 0.539 58 V N 1.984 121.964 119.914 0.110 0.000 2.332 58 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 58 V C 2.161 178.285 176.094 0.050 0.000 1.055 58 V CA 1.847 64.180 62.300 0.055 0.000 1.038 58 V CB -1.342 30.493 31.823 0.019 0.000 0.651 58 V HN 0.758 nan 8.190 nan 0.000 0.450 59 A N 1.243 124.093 122.820 0.050 0.000 1.865 59 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 59 A C 2.364 179.955 177.584 0.012 0.000 1.191 59 A CA 3.076 55.124 52.037 0.019 0.000 0.623 59 A CB -1.433 17.567 19.000 0.001 0.000 0.826 59 A HN 0.652 nan 8.150 nan 0.000 0.444 60 T N -1.618 112.946 114.554 0.017 0.000 3.043 60 T HA 0.358 4.708 4.350 -0.000 0.000 0.263 60 T C 1.428 176.149 174.700 0.035 0.000 1.094 60 T CA 1.119 63.216 62.100 -0.003 0.000 1.127 60 T CB -0.066 68.759 68.868 -0.071 0.000 0.905 60 T HN 1.634 nan 8.240 nan 0.000 0.490 61 G N 1.934 110.774 108.800 0.067 0.000 2.137 61 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 61 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 61 G C 0.137 175.094 174.900 0.095 0.000 1.002 61 G CA 0.098 45.236 45.100 0.064 0.000 0.702 61 G HN 0.509 nan 8.290 nan 0.000 0.515 62 T N 0.891 115.538 114.554 0.155 0.000 2.747 62 T HA 0.451 4.801 4.350 -0.000 0.000 0.301 62 T C 0.206 175.038 174.700 0.219 0.000 0.952 62 T CA -0.159 62.072 62.100 0.219 0.000 0.983 62 T CB 1.008 70.028 68.868 0.253 0.000 0.930 62 T HN 0.422 nan 8.240 nan 0.000 0.494 63 N N 3.626 122.404 118.700 0.129 0.000 2.430 63 N HA 0.589 5.329 4.740 -0.000 0.000 0.292 63 N C -1.197 174.342 175.510 0.048 0.000 1.051 63 N CA -0.559 52.522 53.050 0.052 0.000 0.917 63 N CB 0.607 39.096 38.487 0.004 0.000 1.164 63 N HN 0.478 nan 8.380 nan 0.000 0.484 64 L N 0.846 122.055 121.223 -0.023 0.000 2.422 64 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 64 L C -0.387 176.392 176.870 -0.151 0.000 0.984 64 L CA -0.969 53.836 54.840 -0.058 0.000 0.819 64 L CB 2.081 44.112 42.059 -0.048 0.000 1.330 64 L HN 0.427 nan 8.230 nan 0.000 0.410 65 S N 2.831 118.453 115.700 -0.131 0.000 2.457 65 S HA 0.731 5.201 4.470 -0.000 0.000 0.289 65 S C -0.709 173.747 174.600 -0.240 0.000 1.163 65 S CA -0.479 57.626 58.200 -0.159 0.000 1.078 65 S CB 0.217 63.355 63.200 -0.104 0.000 0.987 65 S HN 0.407 nan 8.310 nan 0.000 0.482 66 L N 4.533 125.529 121.223 -0.378 0.000 2.346 66 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 66 L C -0.208 176.221 176.870 -0.734 0.000 1.007 66 L CA -0.770 53.722 54.840 -0.580 0.000 0.818 66 L CB 1.898 43.439 42.059 -0.862 0.000 1.284 66 L HN 0.510 nan 8.230 nan 0.000 0.424 67 Q N 2.446 121.905 119.800 -0.568 0.000 2.341 67 Q HA 0.376 4.716 4.340 -0.000 0.000 0.268 67 Q C -1.226 174.490 176.000 -0.474 0.000 1.013 67 Q CA -0.542 55.023 55.803 -0.396 0.000 0.798 67 Q CB 2.092 30.842 28.738 0.020 0.000 1.253 67 Q HN 0.436 nan 8.270 nan 0.000 0.457 68 F N 2.983 122.722 119.950 -0.353 0.000 2.733 68 F HA 0.305 4.832 4.527 0.000 0.000 0.344 68 F C -0.454 174.836 175.800 -0.850 0.000 1.179 68 F CA -0.221 57.545 58.000 -0.390 0.000 1.316 68 F CB -0.486 38.338 39.000 -0.294 0.000 1.577 68 F HN 0.333 nan 8.300 nan 0.000 0.591 69 F N -0.835 118.935 119.950 -0.300 0.000 2.620 69 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 69 F C -2.089 173.212 175.800 -0.831 0.000 1.069 69 F CA -3.003 54.605 58.000 -0.653 0.000 0.953 69 F CB 0.586 39.408 39.000 -0.295 0.000 1.322 69 F HN -0.149 nan 8.300 nan 0.000 0.479 81 P HA 0.462 nan 4.420 nan 0.000 0.276 81 P C 0.338 177.698 177.300 0.100 0.000 1.244 81 P CA -0.480 62.667 63.100 0.078 0.000 0.801 81 P CB 0.820 32.373 31.700 -0.246 0.000 1.006 82 S N 1.696 117.493 115.700 0.161 0.000 2.587 82 S HA 0.114 4.584 4.470 -0.000 0.000 0.252 82 S C 1.209 175.877 174.600 0.114 0.000 1.282 82 S CA -0.302 57.987 58.200 0.149 0.000 0.977 82 S CB 0.238 63.556 63.200 0.196 0.000 1.015 82 S HN 0.459 nan 8.310 nan 0.000 0.557 83 R N -0.068 120.481 120.500 0.081 0.000 2.254 83 R HA 0.205 4.545 4.340 -0.000 0.000 0.195 83 R C 2.294 178.605 176.300 0.018 0.000 0.957 83 R CA 0.524 56.647 56.100 0.038 0.000 1.024 83 R CB -0.219 30.093 30.300 0.020 0.000 0.952 83 R HN 0.809 nan 8.270 nan 0.000 0.484 84 E N 0.268 120.482 120.200 0.023 0.000 2.150 84 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 84 E C 0.723 177.155 176.600 -0.281 0.000 0.985 84 E CA 1.211 57.537 56.400 -0.124 0.000 0.814 84 E CB 0.193 29.801 29.700 -0.153 0.000 0.752 84 E HN 0.376 nan 8.360 nan 0.000 0.466 85 Y N -0.938 119.378 120.300 0.027 0.000 2.479 85 Y HA 0.154 4.704 4.550 -0.000 0.000 0.283 85 Y C 0.387 176.229 175.900 -0.097 0.000 1.109 85 Y CA 0.035 58.151 58.100 0.026 0.000 1.239 85 Y CB 1.171 39.655 38.460 0.041 0.000 1.108 85 Y HN -0.201 nan 8.280 nan 0.000 0.548 86 V N 1.200 121.116 119.914 0.004 0.000 2.340 86 V HA 0.226 4.346 4.120 -0.000 0.000 0.277 86 V C -1.346 174.719 176.094 -0.048 0.000 1.017 86 V CA -0.829 61.389 62.300 -0.137 0.000 0.820 86 V CB 1.202 32.918 31.823 -0.177 0.000 1.028 86 V HN -0.015 nan 8.190 nan 0.000 0.436 87 D N 3.911 124.310 120.400 -0.002 0.000 2.427 87 D HA 0.434 5.074 4.640 -0.000 0.000 0.226 87 D C 0.440 176.789 176.300 0.081 0.000 1.076 87 D CA -0.162 53.869 54.000 0.051 0.000 0.849 87 D CB 1.728 42.580 40.800 0.087 0.000 1.052 87 D HN 0.413 nan 8.370 nan 0.000 0.515 88 L N 2.785 124.031 121.223 0.039 0.000 2.667 88 L HA 0.221 4.561 4.340 -0.000 0.000 0.232 88 L C 1.500 178.397 176.870 0.044 0.000 1.138 88 L CA 0.110 54.975 54.840 0.043 0.000 0.921 88 L CB 0.387 42.451 42.059 0.009 0.000 1.180 88 L HN 0.348 nan 8.230 nan 0.000 0.487 89 E N 0.119 120.343 120.200 0.040 0.000 2.067 89 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 89 E C 1.636 178.245 176.600 0.015 0.000 0.950 89 E CA -0.081 56.330 56.400 0.018 0.000 0.872 89 E CB 0.019 29.718 29.700 -0.001 0.000 0.877 89 E HN 0.157 nan 8.360 nan 0.000 0.470 90 R N 1.109 121.603 120.500 -0.010 0.000 2.386 90 R HA -0.258 4.082 4.340 -0.000 0.000 0.252 90 R C 0.235 176.511 176.300 -0.040 0.000 1.058 90 R CA 1.974 58.026 56.100 -0.080 0.000 0.938 90 R CB -0.007 30.145 30.300 -0.247 0.000 0.931 90 R HN 0.139 nan 8.270 nan 0.000 0.455 91 E N -1.295 118.939 120.200 0.057 0.000 2.378 91 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 91 E C -1.511 175.111 176.600 0.037 0.000 0.910 91 E CA -0.040 56.383 56.400 0.038 0.000 0.816 91 E CB 1.525 31.257 29.700 0.054 0.000 1.359 91 E HN 0.472 nan 8.360 nan 0.000 0.397 92 A N 1.768 124.595 122.820 0.012 0.000 2.613 92 A HA 0.345 4.665 4.320 -0.000 0.000 0.230 92 A C 1.343 178.931 177.584 0.008 0.000 1.051 92 A CA 1.498 53.542 52.037 0.012 0.000 0.754 92 A CB -0.185 18.816 19.000 0.002 0.000 0.979 92 A HN 1.117 nan 8.150 nan 0.000 0.510 93 G N 0.840 109.652 108.800 0.020 0.000 2.258 93 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 93 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 93 G C 0.125 175.050 174.900 0.042 0.000 1.006 93 G CA 0.836 45.950 45.100 0.023 0.000 0.620 93 G HN 1.713 nan 8.290 nan 0.000 0.511 94 K N -1.214 119.213 120.400 0.045 0.000 2.533 94 K HA 0.808 5.128 4.320 -0.000 0.000 0.272 94 K C -1.442 175.212 176.600 0.089 0.000 0.985 94 K CA -0.861 55.471 56.287 0.077 0.000 0.876 94 K CB 2.743 35.269 32.500 0.044 0.000 1.452 94 K HN 0.713 nan 8.250 nan 0.000 0.439 95 V N 1.902 121.880 119.914 0.107 0.000 2.513 95 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 95 V C -1.671 174.439 176.094 0.028 0.000 1.035 95 V CA -0.570 61.782 62.300 0.087 0.000 0.889 95 V CB 0.951 32.803 31.823 0.049 0.000 0.988 95 V HN 0.696 nan 8.190 nan 0.000 0.440 96 Y N 6.476 126.829 120.300 0.088 0.000 2.341 96 Y HA 0.621 5.171 4.550 -0.000 0.000 0.340 96 Y C 0.162 176.074 175.900 0.020 0.000 0.997 96 Y CA -0.163 58.007 58.100 0.117 0.000 1.149 96 Y CB 1.412 39.918 38.460 0.077 0.000 1.171 96 Y HN 0.487 nan 8.280 nan 0.000 0.494 97 L N 4.376 125.683 121.223 0.140 0.000 2.342 97 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 97 L C -0.555 176.506 176.870 0.318 0.000 1.008 97 L CA -0.996 53.862 54.840 0.029 0.000 0.818 97 L CB 2.111 44.052 42.059 -0.196 0.000 1.296 97 L HN 0.431 nan 8.230 nan 0.000 0.427 98 K N 1.983 122.595 120.400 0.353 0.000 2.427 98 K HA 0.860 5.180 4.320 -0.000 0.000 0.252 98 K C -1.698 175.330 176.600 0.714 0.000 0.931 98 K CA -0.534 56.017 56.287 0.441 0.000 0.793 98 K CB 2.206 34.752 32.500 0.076 0.000 1.211 98 K HN 0.713 nan 8.250 nan 0.000 0.426 99 A N 5.227 128.424 122.820 0.629 0.000 2.497 99 A HA 0.458 4.778 4.320 -0.000 0.000 0.280 99 A C -2.908 174.885 177.584 0.348 0.000 1.065 99 A CA -1.329 50.975 52.037 0.446 0.000 0.781 99 A CB 1.338 20.462 19.000 0.207 0.000 1.289 99 A HN 0.440 nan 8.150 nan 0.000 0.415 100 P HA 0.610 nan 4.420 nan 0.000 0.285 100 P C -0.254 177.135 177.300 0.149 0.000 1.259 100 P CA -0.224 63.001 63.100 0.208 0.000 0.794 100 P CB 1.130 32.943 31.700 0.187 0.000 0.940 101 M N 1.196 120.886 119.600 0.151 0.000 2.880 101 M HA 0.542 5.022 4.480 -0.000 0.000 0.269 101 M C -1.913 174.471 176.300 0.139 0.000 1.248 101 M CA -0.968 54.408 55.300 0.127 0.000 0.821 101 M CB 1.524 34.204 32.600 0.133 0.000 1.650 101 M HN -0.027 nan 8.290 nan 0.000 0.479 102 I N 2.511 123.158 120.570 0.128 0.000 2.355 102 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 102 I C -1.404 174.828 176.117 0.192 0.000 0.999 102 I CA -0.838 60.549 61.300 0.146 0.000 1.163 102 I CB 1.803 39.862 38.000 0.099 0.000 1.316 102 I HN 0.484 nan 8.210 nan 0.000 0.454 103 L N 7.950 129.351 121.223 0.297 0.000 2.305 103 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 103 L C 0.174 177.290 176.870 0.411 0.000 1.013 103 L CA -0.159 54.896 54.840 0.359 0.000 0.819 103 L CB 0.684 43.052 42.059 0.514 0.000 1.227 103 L HN 0.502 nan 8.230 nan 0.000 0.417 104 N N 4.668 123.504 118.700 0.227 0.000 2.698 104 N HA -0.228 4.512 4.740 -0.000 0.000 0.258 104 N C 1.045 176.702 175.510 0.245 0.000 0.978 104 N CA 1.300 54.455 53.050 0.175 0.000 0.777 104 N CB -1.065 37.454 38.487 0.053 0.000 0.907 104 N HN 1.184 nan 8.380 nan 0.000 0.543 105 G N -2.841 106.065 108.800 0.177 0.000 2.205 105 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 105 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 105 G C 0.057 175.044 174.900 0.144 0.000 0.980 105 G CA 0.764 45.947 45.100 0.138 0.000 0.632 105 G HN 1.361 nan 8.290 nan 0.000 0.533 106 V N -0.504 119.529 119.914 0.197 0.000 2.656 106 V HA 0.709 4.829 4.120 -0.000 0.000 0.307 106 V C 0.496 176.707 176.094 0.195 0.000 1.051 106 V CA -0.759 61.648 62.300 0.179 0.000 0.893 106 V CB 1.730 33.595 31.823 0.069 0.000 0.999 106 V HN 0.646 nan 8.190 nan 0.000 0.426 107 C N 6.743 126.102 119.300 0.099 0.000 2.619 107 C HA 0.585 5.045 4.460 -0.000 0.000 0.389 107 C C 0.557 175.504 174.990 -0.071 0.000 1.314 107 C CA 0.138 59.143 59.018 -0.021 0.000 1.678 107 C CB -1.139 26.501 27.740 -0.168 0.000 2.398 107 C HN 1.047 nan 8.230 nan 0.000 0.582 108 V N 3.330 123.295 119.914 0.087 0.000 3.126 108 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 108 V C -0.689 175.501 176.094 0.161 0.000 1.138 108 V CA -0.870 61.509 62.300 0.132 0.000 1.034 108 V CB 2.051 34.118 31.823 0.408 0.000 1.075 108 V HN 0.622 nan 8.190 nan 0.000 0.442 109 I N 1.408 122.090 120.570 0.187 0.000 2.466 109 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 109 I C -1.462 174.868 176.117 0.355 0.000 1.026 109 I CA -0.222 61.224 61.300 0.243 0.000 1.078 109 I CB 2.117 40.212 38.000 0.158 0.000 1.249 109 I HN 0.925 nan 8.210 nan 0.000 0.429 110 W N 8.045 129.482 121.300 0.228 0.000 2.316 110 W HA 0.431 5.091 4.660 -0.000 0.000 0.308 110 W C -0.723 175.936 176.519 0.234 0.000 1.106 110 W CA -0.362 57.139 57.345 0.261 0.000 1.262 110 W CB 0.846 30.456 29.460 0.250 0.000 1.233 110 W HN 0.318 nan 8.180 nan 0.000 0.447 111 K N 4.895 125.249 120.400 -0.077 0.000 2.324 111 K HA 0.823 5.143 4.320 -0.000 0.000 0.253 111 K C -0.165 176.114 176.600 -0.534 0.000 0.932 111 K CA -0.797 55.445 56.287 -0.074 0.000 0.799 111 K CB 2.032 34.556 32.500 0.040 0.000 1.154 111 K HN 0.646 nan 8.250 nan 0.000 0.425 112 G N 1.753 110.363 108.800 -0.316 0.000 2.495 112 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 112 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 112 G C -2.198 172.645 174.900 -0.095 0.000 1.397 112 G CA -0.940 43.915 45.100 -0.409 0.000 0.790 112 G HN 0.583 nan 8.290 nan 0.000 0.486 113 W N -0.441 120.726 121.300 -0.221 0.000 3.033 113 W HA 0.831 5.491 4.660 -0.000 0.000 0.336 113 W C -1.811 174.599 176.519 -0.181 0.000 1.173 113 W CA -1.481 55.617 57.345 -0.413 0.000 1.185 113 W CB 1.237 30.037 29.460 -1.101 0.000 1.425 113 W HN 0.492 nan 8.180 nan 0.000 0.536 114 I N 2.140 122.837 120.570 0.210 0.000 2.582 114 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 114 I C -0.364 175.901 176.117 0.247 0.000 1.066 114 I CA -0.631 60.737 61.300 0.114 0.000 1.053 114 I CB 2.342 40.312 38.000 -0.050 0.000 1.241 114 I HN 0.371 nan 8.210 nan 0.000 0.421 115 D N 6.366 126.913 120.400 0.246 0.000 2.358 115 D HA 0.111 4.751 4.640 -0.000 0.000 0.258 115 D C 1.075 177.413 176.300 0.065 0.000 1.223 115 D CA 0.041 54.156 54.000 0.192 0.000 0.886 115 D CB 1.239 42.163 40.800 0.207 0.000 1.120 115 D HN 0.464 nan 8.370 nan 0.000 0.482 116 L N 3.115 124.389 121.223 0.086 0.000 2.349 116 L HA -0.215 4.125 4.340 -0.000 0.000 0.220 116 L C 2.193 179.095 176.870 0.054 0.000 1.130 116 L CA 0.892 55.779 54.840 0.077 0.000 0.791 116 L CB -0.198 41.919 42.059 0.096 0.000 0.918 116 L HN 0.433 nan 8.230 nan 0.000 0.444 117 Q N -0.108 119.740 119.800 0.079 0.000 2.141 117 Q HA 0.001 4.341 4.340 -0.000 0.000 0.194 117 Q C 2.283 178.411 176.000 0.214 0.000 0.975 117 Q CA 1.003 56.885 55.803 0.131 0.000 0.834 117 Q CB 0.151 28.947 28.738 0.097 0.000 0.916 117 Q HN 0.229 nan 8.270 nan 0.000 0.484 118 R N -0.149 120.430 120.500 0.130 0.000 2.189 118 R HA 0.098 4.438 4.340 -0.000 0.000 0.218 118 R C 0.377 176.753 176.300 0.126 0.000 1.074 118 R CA 0.730 56.902 56.100 0.119 0.000 0.991 118 R CB -0.064 30.279 30.300 0.070 0.000 0.883 118 R HN 0.252 nan 8.270 nan 0.000 0.457 119 L N 1.863 123.092 121.223 0.010 0.000 3.898 119 L HA -0.226 4.114 4.340 -0.000 0.000 0.407 119 L C -0.808 175.984 176.870 -0.129 0.000 1.207 119 L CA 0.610 55.353 54.840 -0.162 0.000 0.931 119 L CB -1.776 40.256 42.059 -0.044 0.000 2.014 119 L HN 0.443 nan 8.230 nan 0.000 0.858 120 D N -1.638 118.707 120.400 -0.092 0.000 2.626 120 D HA 0.839 5.479 4.640 -0.000 0.000 0.278 120 D C 0.210 176.402 176.300 -0.179 0.000 1.211 120 D CA 0.288 54.222 54.000 -0.110 0.000 0.903 120 D CB 2.016 42.783 40.800 -0.055 0.000 1.408 120 D HN 0.043 nan 8.370 nan 0.000 0.454 121 G N -1.225 107.348 108.800 -0.379 0.000 2.392 121 G HA2 0.415 4.375 3.960 -0.000 0.000 0.260 121 G HA3 0.415 4.375 3.960 -0.000 0.000 0.260 121 G C -1.554 172.692 174.900 -1.089 0.000 1.226 121 G CA -0.754 43.729 45.100 -1.029 0.000 0.913 121 G HN 0.382 nan 8.290 nan 0.000 0.483 122 M N 0.786 119.247 119.600 -1.899 0.000 2.383 122 M HA 0.752 5.232 4.480 -0.000 0.000 0.325 122 M C 0.279 176.094 176.300 -0.808 0.000 1.092 122 M CA -0.722 54.015 55.300 -0.939 0.000 0.961 122 M CB 0.764 33.148 32.600 -0.360 0.000 1.672 122 M HN 1.338 nan 8.290 nan 0.000 0.438 123 G N 1.226 109.763 108.800 -0.438 0.000 2.623 123 G HA2 0.790 4.750 3.960 -0.000 0.000 0.290 123 G HA3 0.790 4.750 3.960 -0.000 0.000 0.290 123 G C -1.500 173.281 174.900 -0.197 0.000 1.437 123 G CA -0.591 44.215 45.100 -0.490 0.000 0.798 123 G HN 1.106 nan 8.290 nan 0.000 0.488 124 C N -1.151 117.983 119.300 -0.276 0.000 3.320 124 C HA 0.853 5.313 4.460 -0.000 0.000 0.335 124 C C -1.243 173.709 174.990 -0.063 0.000 1.430 124 C CA -0.999 57.983 59.018 -0.060 0.000 1.271 124 C CB 0.597 28.307 27.740 -0.049 0.000 1.609 124 C HN 0.812 nan 8.230 nan 0.000 0.457 125 L N 1.355 122.608 121.223 0.051 0.000 2.387 125 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 125 L C 0.107 177.192 176.870 0.358 0.000 1.059 125 L CA 0.463 55.463 54.840 0.267 0.000 0.801 125 L CB 1.119 43.386 42.059 0.345 0.000 1.223 125 L HN 0.941 nan 8.230 nan 0.000 0.456 126 E N 0.941 121.354 120.200 0.355 0.000 2.321 126 E HA 0.189 4.539 4.350 -0.000 0.000 0.281 126 E C -1.636 174.854 176.600 -0.183 0.000 0.910 126 E CA -0.641 55.852 56.400 0.154 0.000 0.770 126 E CB 2.072 31.826 29.700 0.089 0.000 1.225 126 E HN 0.291 nan 8.360 nan 0.000 0.417 127 F N 3.391 122.771 119.950 -0.951 0.000 2.543 127 F HA 0.058 4.585 4.527 -0.000 0.000 0.375 127 F C 0.428 176.007 175.800 -0.368 0.000 1.075 127 F CA -0.049 57.364 58.000 -0.980 0.000 1.225 127 F CB 0.523 38.844 39.000 -1.132 0.000 1.099 127 F HN 0.297 nan 8.300 nan 0.000 0.561 128 D N 5.683 125.593 120.400 -0.817 0.000 2.564 128 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 128 D C 0.969 176.788 176.300 -0.802 0.000 1.149 128 D CA -0.035 53.623 54.000 -0.571 0.000 0.994 128 D CB 0.301 40.932 40.800 -0.282 0.000 1.029 128 D HN 0.638 nan 8.370 nan 0.000 0.517 129 E N 1.397 121.138 120.200 -0.766 0.000 2.110 129 E HA -0.314 4.036 4.350 -0.000 0.000 0.225 129 E C 1.557 177.985 176.600 -0.286 0.000 1.063 129 E CA 1.837 57.945 56.400 -0.486 0.000 0.906 129 E CB -0.188 29.442 29.700 -0.117 0.000 0.795 129 E HN 0.645 nan 8.360 nan 0.000 0.479 130 E N 0.477 120.569 120.200 -0.180 0.000 2.048 130 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 130 E C 2.099 178.638 176.600 -0.102 0.000 1.021 130 E CA 1.701 58.043 56.400 -0.098 0.000 0.825 130 E CB -0.049 29.616 29.700 -0.059 0.000 0.756 130 E HN 0.155 nan 8.360 nan 0.000 0.454 131 R N -0.333 120.090 120.500 -0.127 0.000 2.189 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 131 R C 2.212 178.443 176.300 -0.114 0.000 1.092 131 R CA 0.781 56.824 56.100 -0.096 0.000 0.989 131 R CB -0.153 30.102 30.300 -0.076 0.000 0.876 131 R HN 0.200 nan 8.270 nan 0.000 0.457 132 A N 0.792 123.488 122.820 -0.206 0.000 2.119 132 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 132 A C 1.821 179.383 177.584 -0.036 0.000 1.152 132 A CA 0.724 52.673 52.037 -0.147 0.000 0.708 132 A CB 0.031 18.850 19.000 -0.301 0.000 0.805 132 A HN 0.279 nan 8.150 nan 0.000 0.460 133 Q N -0.616 119.158 119.800 -0.044 0.000 2.339 133 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 133 Q C 1.509 177.507 176.000 -0.004 0.000 0.925 133 Q CA 0.780 56.581 55.803 -0.003 0.000 0.898 133 Q CB 0.038 28.775 28.738 -0.001 0.000 1.013 133 Q HN 0.851 nan 8.270 nan 0.000 0.504 134 Q N 0.405 120.196 119.800 -0.015 0.000 2.482 134 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 134 Q C 0.133 176.132 176.000 -0.002 0.000 0.961 134 Q CA 0.382 56.181 55.803 -0.007 0.000 0.945 134 Q CB 0.233 28.965 28.738 -0.010 0.000 1.012 134 Q HN 0.176 nan 8.270 nan 0.000 0.515 135 E N 0.000 120.201 120.200 0.001 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.405 56.400 0.009 0.000 0.976 135 E CB 0.000 29.709 29.700 0.014 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440