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_D 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 0.000 177.316 177.300 0.026 0.000 1.155 2 P CA 0.000 63.113 63.100 0.021 0.000 0.800 2 P CB 0.000 31.713 31.700 0.021 0.000 0.726 3 R N 1.003 121.524 120.500 0.036 0.000 2.522 3 R HA 0.687 5.027 4.340 -0.000 0.000 0.283 3 R C -1.533 174.799 176.300 0.054 0.000 1.074 3 R CA -0.564 55.559 56.100 0.039 0.000 0.925 3 R CB 1.698 32.019 30.300 0.035 0.000 1.205 3 R HN 0.086 nan 8.270 nan 0.000 0.436 4 V N 1.791 121.737 119.914 0.054 0.000 3.078 4 V HA 0.761 4.880 4.120 -0.000 0.000 0.311 4 V C -0.026 176.103 176.094 0.059 0.000 1.138 4 V CA -0.885 61.456 62.300 0.068 0.000 1.007 4 V CB 1.724 33.590 31.823 0.073 0.000 1.045 4 V HN 0.581 nan 8.190 nan 0.000 0.432 5 V N -0.280 119.673 119.914 0.065 0.000 3.237 5 V HA 0.401 4.520 4.120 -0.000 0.000 0.305 5 V C -0.751 175.370 176.094 0.045 0.000 1.096 5 V CA -0.190 62.140 62.300 0.051 0.000 1.130 5 V CB 0.158 32.012 31.823 0.052 0.000 1.048 5 V HN 0.857 nan 8.190 nan 0.000 0.484 6 P HA -0.110 nan 4.420 nan 0.000 0.216 6 P C 0.280 177.598 177.300 0.030 0.000 1.150 6 P CA 1.578 64.696 63.100 0.030 0.000 0.837 6 P CB 0.121 31.834 31.700 0.022 0.000 0.786 7 D N -0.780 119.633 120.400 0.021 0.000 2.483 7 D HA 0.099 4.739 4.640 -0.000 0.000 0.281 7 D C 1.239 177.531 176.300 -0.014 0.000 1.174 7 D CA -0.400 53.604 54.000 0.007 0.000 0.938 7 D CB 0.224 41.020 40.800 -0.007 0.000 1.002 7 D HN -0.048 nan 8.370 nan 0.000 0.501 8 Q N 1.041 120.857 119.800 0.027 0.000 1.967 8 Q HA -0.266 4.074 4.340 -0.000 0.000 0.210 8 Q C 1.896 177.764 176.000 -0.220 0.000 1.005 8 Q CA 1.746 57.565 55.803 0.027 0.000 0.862 8 Q CB -0.037 28.859 28.738 0.263 0.000 0.939 8 Q HN 0.411 nan 8.270 nan 0.000 0.417 9 R N 0.289 120.489 120.500 -0.501 0.000 2.119 9 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 9 R C 2.358 178.383 176.300 -0.459 0.000 1.146 9 R CA 1.919 57.382 56.100 -1.062 0.000 0.962 9 R CB -0.491 29.302 30.300 -0.846 0.000 0.863 9 R HN 0.171 nan 8.270 nan 0.000 0.442 10 S N -0.051 115.507 115.700 -0.236 0.000 2.383 10 S HA -0.147 4.322 4.470 -0.000 0.000 0.227 10 S C 1.887 176.430 174.600 -0.096 0.000 1.026 10 S CA 1.518 59.641 58.200 -0.128 0.000 0.981 10 S CB -0.178 62.979 63.200 -0.072 0.000 0.818 10 S HN 0.511 nan 8.310 nan 0.000 0.472 11 K N -0.504 119.834 120.400 -0.103 0.000 2.057 11 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 11 K C 1.878 178.408 176.600 -0.117 0.000 1.050 11 K CA 1.424 57.673 56.287 -0.062 0.000 0.935 11 K CB -0.419 32.056 32.500 -0.042 0.000 0.715 11 K HN 0.440 nan 8.250 nan 0.000 0.439 12 F N 2.079 121.757 119.950 -0.452 0.000 2.216 12 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 12 F C 1.637 177.326 175.800 -0.185 0.000 1.085 12 F CA 1.596 59.286 58.000 -0.516 0.000 1.326 12 F CB 0.212 38.856 39.000 -0.593 0.000 1.027 12 F HN 0.146 nan 8.300 nan 0.000 0.497 13 E N -0.765 119.427 120.200 -0.013 0.000 2.250 13 E HA -0.062 4.287 4.350 -0.000 0.000 0.192 13 E C 1.280 177.860 176.600 -0.033 0.000 0.986 13 E CA 0.635 57.031 56.400 -0.007 0.000 0.849 13 E CB 0.019 29.712 29.700 -0.012 0.000 0.797 13 E HN 0.421 nan 8.360 nan 0.000 0.482 14 N N 0.308 118.992 118.700 -0.026 0.000 2.294 14 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 14 N C 0.270 175.793 175.510 0.021 0.000 1.107 14 N CA 0.252 53.299 53.050 -0.006 0.000 0.884 14 N CB 0.580 39.064 38.487 -0.004 0.000 1.030 14 N HN -0.015 nan 8.380 nan 0.000 0.482 15 E N 1.954 122.195 120.200 0.069 0.000 2.229 15 E HA 0.026 4.376 4.350 -0.000 0.000 0.283 15 E C 0.762 177.417 176.600 0.093 0.000 1.030 15 E CA -0.097 56.379 56.400 0.125 0.000 0.836 15 E CB 1.519 31.376 29.700 0.261 0.000 1.068 15 E HN 0.183 nan 8.360 nan 0.000 0.401 16 E N 4.086 124.315 120.200 0.048 0.000 2.147 16 E HA -0.268 4.081 4.350 -0.000 0.000 0.199 16 E C 1.372 177.943 176.600 -0.047 0.000 1.005 16 E CA 1.148 57.544 56.400 -0.006 0.000 0.810 16 E CB -0.168 29.534 29.700 0.003 0.000 0.736 16 E HN 0.614 nan 8.360 nan 0.000 0.460 17 F N 0.072 119.934 119.950 -0.147 0.000 2.120 17 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 17 F C 1.584 177.108 175.800 -0.460 0.000 1.095 17 F CA 1.688 59.505 58.000 -0.305 0.000 1.249 17 F CB -0.323 38.446 39.000 -0.385 0.000 0.995 17 F HN 0.035 nan 8.300 nan 0.000 0.480 18 F N -0.052 119.700 119.950 -0.329 0.000 2.473 18 F HA 0.112 4.639 4.527 -0.000 0.000 0.294 18 F C 2.328 177.739 175.800 -0.649 0.000 1.103 18 F CA 0.579 58.207 58.000 -0.621 0.000 1.442 18 F CB -0.505 38.057 39.000 -0.729 0.000 1.097 18 F HN -0.229 nan 8.300 nan 0.000 0.547 19 R N 0.842 121.181 120.500 -0.269 0.000 2.062 19 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 19 R C 1.906 178.060 176.300 -0.243 0.000 1.136 19 R CA 1.316 57.279 56.100 -0.228 0.000 0.948 19 R CB -0.510 29.713 30.300 -0.129 0.000 0.845 19 R HN 0.221 nan 8.270 nan 0.000 0.430 20 K N 0.341 120.581 120.400 -0.266 0.000 2.360 20 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 20 K C 1.112 177.489 176.600 -0.371 0.000 1.046 20 K CA 0.823 56.951 56.287 -0.265 0.000 0.940 20 K CB 0.067 32.417 32.500 -0.249 0.000 0.748 20 K HN 0.038 nan 8.250 nan 0.000 0.465 21 L N -0.195 120.723 121.223 -0.508 0.000 2.766 21 L HA 0.056 4.396 4.340 -0.000 0.000 0.242 21 L C 1.821 178.463 176.870 -0.379 0.000 1.136 21 L CA 0.779 55.220 54.840 -0.666 0.000 0.933 21 L CB 0.413 41.871 42.059 -1.001 0.000 1.241 21 L HN 0.046 nan 8.230 nan 0.000 0.522 22 S N -0.963 114.584 115.700 -0.256 0.000 2.436 22 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 22 S C 1.111 175.711 174.600 0.000 0.000 1.014 22 S CA 0.175 58.334 58.200 -0.070 0.000 0.950 22 S CB -0.087 63.061 63.200 -0.087 0.000 0.784 22 S HN 0.301 nan 8.310 nan 0.000 0.504 23 R N 1.507 121.979 120.500 -0.047 0.000 2.474 23 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 23 R C -0.560 175.731 176.300 -0.015 0.000 0.980 23 R CA -0.589 55.504 56.100 -0.011 0.000 0.934 23 R CB 0.864 31.155 30.300 -0.014 0.000 1.101 23 R HN 0.325 nan 8.270 nan 0.000 0.469 24 E N 1.746 121.953 120.200 0.013 0.000 2.765 24 E HA -0.102 4.248 4.350 -0.000 0.000 0.256 24 E C -0.314 176.294 176.600 0.013 0.000 0.935 24 E CA 0.617 57.027 56.400 0.016 0.000 0.954 24 E CB 0.151 29.878 29.700 0.046 0.000 0.908 24 E HN 0.568 nan 8.360 nan 0.000 0.500 25 C N 1.172 120.485 119.300 0.021 0.000 3.291 25 C HA 0.408 4.868 4.460 -0.000 0.000 0.316 25 C C -0.176 174.818 174.990 0.007 0.000 1.391 25 C CA -1.239 57.798 59.018 0.033 0.000 1.394 25 C CB 0.892 28.664 27.740 0.053 0.000 1.744 25 C HN 0.649 nan 8.230 nan 0.000 0.461 26 E N 1.260 121.456 120.200 -0.007 0.000 2.415 26 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 26 E C -0.128 176.433 176.600 -0.065 0.000 0.995 26 E CA 0.435 56.792 56.400 -0.072 0.000 0.915 26 E CB 0.485 30.161 29.700 -0.041 0.000 0.951 26 E HN 0.633 nan 8.360 nan 0.000 0.449 27 I N -0.380 120.076 120.570 -0.190 0.000 2.910 27 I HA 0.632 4.801 4.170 -0.000 0.000 0.310 27 I C -0.609 175.420 176.117 -0.147 0.000 1.043 27 I CA -1.049 60.135 61.300 -0.193 0.000 1.053 27 I CB 2.039 39.898 38.000 -0.235 0.000 1.242 27 I HN 0.281 nan 8.210 nan 0.000 0.452 28 K N 2.933 123.278 120.400 -0.092 0.000 2.550 28 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 28 K C -1.851 174.742 176.600 -0.012 0.000 0.943 28 K CA -0.646 55.604 56.287 -0.061 0.000 0.806 28 K CB 2.154 34.626 32.500 -0.047 0.000 1.289 28 K HN 0.674 nan 8.250 nan 0.000 0.435 29 Y N 3.313 123.515 120.300 -0.163 0.000 2.620 29 Y HA 0.017 4.567 4.550 -0.000 0.000 0.330 29 Y C 0.806 176.682 175.900 -0.040 0.000 1.186 29 Y CA 1.233 59.259 58.100 -0.124 0.000 1.467 29 Y CB 0.990 39.260 38.460 -0.317 0.000 1.262 29 Y HN 0.702 nan 8.280 nan 0.000 0.550 30 T N 1.603 115.864 114.554 -0.489 0.000 3.040 30 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 30 T C 0.726 175.081 174.700 -0.574 0.000 1.005 30 T CA 0.101 61.946 62.100 -0.425 0.000 0.906 30 T CB -0.380 68.364 68.868 -0.207 0.000 1.082 30 T HN 0.798 nan 8.240 nan 0.000 0.531 31 G N 0.763 108.890 108.800 -1.121 0.000 2.483 31 G HA2 0.435 4.395 3.960 -0.000 0.000 0.248 31 G HA3 0.435 4.395 3.960 -0.000 0.000 0.248 31 G C -0.143 174.651 174.900 -0.176 0.000 1.248 31 G CA -0.733 44.027 45.100 -0.567 0.000 0.838 31 G HN 0.317 nan 8.290 nan 0.000 0.566 32 F N -0.396 119.473 119.950 -0.135 0.000 3.090 32 F HA -0.231 4.295 4.527 -0.000 0.000 0.282 32 F C 1.992 177.760 175.800 -0.054 0.000 0.923 32 F CA 0.667 58.644 58.000 -0.038 0.000 0.977 32 F CB -1.382 37.653 39.000 0.059 0.000 0.954 32 F HN 0.605 nan 8.300 nan 0.000 0.695 33 R N 0.999 121.493 120.500 -0.010 0.000 2.206 33 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 33 R C 0.237 176.564 176.300 0.044 0.000 1.117 33 R CA 2.486 58.578 56.100 -0.013 0.000 0.915 33 R CB -0.486 29.784 30.300 -0.049 0.000 0.888 33 R HN 0.370 nan 8.270 nan 0.000 0.432 34 D N 0.620 121.046 120.400 0.043 0.000 2.483 34 D HA 0.242 4.882 4.640 -0.000 0.000 0.220 34 D C -0.609 175.747 176.300 0.094 0.000 1.173 34 D CA 0.284 54.317 54.000 0.056 0.000 0.964 34 D CB 0.370 41.190 40.800 0.033 0.000 1.046 34 D HN 0.001 nan 8.370 nan 0.000 0.517 35 R N 2.004 122.568 120.500 0.106 0.000 2.736 35 R HA 0.248 4.588 4.340 -0.000 0.000 0.250 35 R C -2.877 173.481 176.300 0.097 0.000 1.098 35 R CA -1.756 54.412 56.100 0.112 0.000 0.978 35 R CB 0.705 31.106 30.300 0.168 0.000 1.263 35 R HN 0.123 nan 8.270 nan 0.000 0.460 36 P HA -0.068 nan 4.420 nan 0.000 0.263 36 P C 0.705 178.062 177.300 0.095 0.000 1.168 36 P CA 0.426 63.575 63.100 0.081 0.000 0.759 36 P CB 0.397 32.129 31.700 0.054 0.000 0.782 37 H N 2.876 121.968 119.070 0.037 0.000 2.353 37 H HA -0.213 4.343 4.556 -0.000 0.000 0.298 37 H C 1.362 176.711 175.328 0.034 0.000 1.103 37 H CA 2.226 58.298 56.048 0.041 0.000 1.293 37 H CB 0.125 29.905 29.762 0.030 0.000 1.372 37 H HN 0.446 nan 8.280 nan 0.000 0.501 38 E N 0.219 120.419 120.200 0.000 0.000 2.077 38 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 38 E C 2.261 178.809 176.600 -0.087 0.000 0.989 38 E CA 1.299 57.669 56.400 -0.051 0.000 0.800 38 E CB -0.161 29.548 29.700 0.015 0.000 0.746 38 E HN 0.655 nan 8.360 nan 0.000 0.452 39 E N 0.647 120.811 120.200 -0.060 0.000 2.106 39 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 39 E C 1.953 178.478 176.600 -0.124 0.000 0.984 39 E CA 0.671 57.021 56.400 -0.084 0.000 0.806 39 E CB 0.088 29.753 29.700 -0.059 0.000 0.750 39 E HN 0.138 nan 8.360 nan 0.000 0.458 40 R N 0.157 120.607 120.500 -0.083 0.000 2.096 40 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 40 R C 2.522 178.796 176.300 -0.044 0.000 1.127 40 R CA 1.558 57.662 56.100 0.007 0.000 0.968 40 R CB -0.205 30.155 30.300 0.100 0.000 0.861 40 R HN 0.316 nan 8.270 nan 0.000 0.440 41 Q N 0.049 119.743 119.800 -0.177 0.000 2.084 41 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 41 Q C 2.201 178.162 176.000 -0.066 0.000 0.978 41 Q CA 1.597 57.313 55.803 -0.146 0.000 0.844 41 Q CB -0.125 28.497 28.738 -0.192 0.000 0.898 41 Q HN 0.365 nan 8.270 nan 0.000 0.426 42 A N 1.287 124.050 122.820 -0.095 0.000 1.855 42 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 42 A C 2.024 179.534 177.584 -0.124 0.000 1.191 42 A CA 0.999 52.979 52.037 -0.095 0.000 0.613 42 A CB -0.345 18.596 19.000 -0.099 0.000 0.829 42 A HN 0.137 nan 8.150 nan 0.000 0.442 43 R N -1.212 119.176 120.500 -0.187 0.000 2.112 43 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 43 R C 1.940 178.168 176.300 -0.120 0.000 1.137 43 R CA 1.764 57.716 56.100 -0.247 0.000 0.944 43 R CB -1.469 28.489 30.300 -0.570 0.000 0.857 43 R HN 0.610 nan 8.270 nan 0.000 0.435 44 F N 2.236 121.985 119.950 -0.335 0.000 2.091 44 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 44 F C 2.493 178.121 175.800 -0.288 0.000 1.103 44 F CA 1.691 59.349 58.000 -0.571 0.000 1.228 44 F CB -0.321 38.146 39.000 -0.888 0.000 0.984 44 F HN 0.050 nan 8.300 nan 0.000 0.477 45 Q N -0.168 119.438 119.800 -0.324 0.000 2.119 45 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 45 Q C 2.032 177.880 176.000 -0.253 0.000 0.972 45 Q CA 1.286 56.890 55.803 -0.332 0.000 0.847 45 Q CB -0.268 28.386 28.738 -0.141 0.000 0.903 45 Q HN 0.424 nan 8.270 nan 0.000 0.433 46 N N 0.732 119.331 118.700 -0.168 0.000 2.025 46 N HA -0.155 4.585 4.740 -0.000 0.000 0.194 46 N C 1.641 177.100 175.510 -0.085 0.000 1.044 46 N CA 1.571 54.560 53.050 -0.101 0.000 0.851 46 N CB -0.459 37.986 38.487 -0.070 0.000 1.036 46 N HN 0.228 nan 8.380 nan 0.000 0.422 47 A N 0.388 123.160 122.820 -0.080 0.000 1.940 47 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 47 A C 2.745 180.303 177.584 -0.043 0.000 1.176 47 A CA 1.431 53.461 52.037 -0.011 0.000 0.631 47 A CB -1.110 17.936 19.000 0.078 0.000 0.814 47 A HN 0.457 nan 8.150 nan 0.000 0.446 48 C N -1.027 118.136 119.300 -0.228 0.000 2.442 48 C HA -0.081 4.378 4.460 -0.000 0.000 0.279 48 C C 2.833 177.739 174.990 -0.139 0.000 1.237 48 C CA 1.159 60.028 59.018 -0.248 0.000 1.722 48 C CB -1.242 26.120 27.740 -0.629 0.000 2.056 48 C HN 0.611 nan 8.230 nan 0.000 0.469 49 R N 0.561 120.971 120.500 -0.151 0.000 2.200 49 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 49 R C 0.772 177.064 176.300 -0.012 0.000 1.127 49 R CA 1.084 57.134 56.100 -0.083 0.000 0.989 49 R CB -0.339 29.916 30.300 -0.074 0.000 0.869 49 R HN 0.626 nan 8.270 nan 0.000 0.459 50 D N -0.747 119.663 120.400 0.017 0.000 2.358 50 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 50 D C 0.893 177.294 176.300 0.169 0.000 1.123 50 D CA 0.504 54.559 54.000 0.091 0.000 0.833 50 D CB 0.882 41.727 40.800 0.074 0.000 0.946 50 D HN 0.390 nan 8.370 nan 0.000 0.505 51 G N 2.241 111.094 108.800 0.089 0.000 2.159 51 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.256 51 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.256 51 G C 0.401 175.336 174.900 0.060 0.000 0.977 51 G CA 0.484 45.564 45.100 -0.033 0.000 0.652 51 G HN 0.516 nan 8.290 nan 0.000 0.531 52 R N -1.763 118.805 120.500 0.113 0.000 2.836 52 R HA 0.897 5.237 4.340 -0.000 0.000 0.269 52 R C -0.652 175.680 176.300 0.053 0.000 1.010 52 R CA -0.249 55.782 56.100 -0.115 0.000 0.930 52 R CB 1.839 32.121 30.300 -0.031 0.000 1.218 52 R HN 0.649 nan 8.270 nan 0.000 0.473 53 S N -0.614 115.037 115.700 -0.081 0.000 2.627 53 S HA 0.253 4.722 4.470 -0.000 0.000 0.268 53 S C -1.906 172.727 174.600 0.055 0.000 1.130 53 S CA -0.833 57.460 58.200 0.155 0.000 0.819 53 S CB 1.761 65.198 63.200 0.395 0.000 1.100 53 S HN 0.697 nan 8.310 nan 0.000 0.465 54 E N 1.338 121.664 120.200 0.210 0.000 2.220 54 E HA 0.604 4.954 4.350 -0.000 0.000 0.256 54 E C -1.293 175.341 176.600 0.058 0.000 0.881 54 E CA -0.282 56.139 56.400 0.036 0.000 0.766 54 E CB 1.448 31.134 29.700 -0.022 0.000 1.187 54 E HN 0.469 nan 8.360 nan 0.000 0.419 55 I N 2.050 122.572 120.570 -0.081 0.000 2.619 55 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 55 I C -0.610 175.431 176.117 -0.126 0.000 1.100 55 I CA -0.830 60.426 61.300 -0.074 0.000 1.043 55 I CB 2.084 40.023 38.000 -0.103 0.000 1.239 55 I HN 0.460 nan 8.210 nan 0.000 0.420 56 A N 4.916 127.682 122.820 -0.090 0.000 2.380 56 A HA 0.817 5.136 4.320 -0.000 0.000 0.315 56 A C -1.255 176.277 177.584 -0.086 0.000 1.101 56 A CA -0.408 51.601 52.037 -0.047 0.000 0.771 56 A CB 0.802 19.804 19.000 0.003 0.000 1.287 56 A HN 0.498 nan 8.150 nan 0.000 0.436 57 F N 1.863 121.864 119.950 0.085 0.000 2.421 57 F HA 0.283 4.810 4.527 -0.000 0.000 0.358 57 F C 1.791 177.595 175.800 0.006 0.000 1.115 57 F CA 0.196 58.222 58.000 0.042 0.000 1.160 57 F CB 1.265 40.272 39.000 0.011 0.000 1.123 57 F HN 0.473 nan 8.300 nan 0.000 0.508 58 V N 2.014 122.001 119.914 0.121 0.000 2.295 58 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 58 V C 2.135 178.265 176.094 0.061 0.000 1.049 58 V CA 1.783 64.121 62.300 0.064 0.000 1.024 58 V CB -1.373 30.464 31.823 0.023 0.000 0.648 58 V HN 0.787 nan 8.190 nan 0.000 0.447 59 A N 1.992 124.849 122.820 0.062 0.000 1.849 59 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 59 A C 2.543 180.142 177.584 0.025 0.000 1.202 59 A CA 3.730 55.785 52.037 0.031 0.000 0.629 59 A CB -1.640 17.369 19.000 0.015 0.000 0.834 59 A HN 0.853 nan 8.150 nan 0.000 0.447 60 T N -3.766 110.803 114.554 0.024 0.000 3.023 60 T HA 0.349 4.699 4.350 -0.000 0.000 0.266 60 T C 1.468 176.196 174.700 0.046 0.000 1.093 60 T CA 1.220 63.323 62.100 0.005 0.000 1.129 60 T CB -0.333 68.491 68.868 -0.073 0.000 0.899 60 T HN 1.943 nan 8.240 nan 0.000 0.491 61 G N 1.251 110.101 108.800 0.083 0.000 2.149 61 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.235 61 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.235 61 G C 0.038 175.009 174.900 0.118 0.000 1.018 61 G CA 0.061 45.211 45.100 0.083 0.000 0.728 61 G HN 0.668 nan 8.290 nan 0.000 0.508 62 T N 0.813 115.481 114.554 0.190 0.000 2.723 62 T HA 0.441 4.790 4.350 -0.000 0.000 0.297 62 T C 0.218 175.078 174.700 0.266 0.000 0.925 62 T CA -0.159 62.092 62.100 0.252 0.000 1.030 62 T CB 1.038 70.061 68.868 0.258 0.000 0.905 62 T HN 0.429 nan 8.240 nan 0.000 0.502 63 N N 3.751 122.544 118.700 0.155 0.000 2.421 63 N HA 0.556 5.296 4.740 -0.000 0.000 0.285 63 N C -1.193 174.355 175.510 0.062 0.000 1.027 63 N CA -0.527 52.568 53.050 0.075 0.000 0.918 63 N CB 0.552 39.051 38.487 0.021 0.000 1.152 63 N HN 0.483 nan 8.380 nan 0.000 0.485 64 L N 0.962 122.180 121.223 -0.008 0.000 2.388 64 L HA 0.473 4.812 4.340 -0.000 0.000 0.264 64 L C -0.277 176.507 176.870 -0.143 0.000 0.998 64 L CA -0.984 53.825 54.840 -0.052 0.000 0.817 64 L CB 2.067 44.097 42.059 -0.048 0.000 1.338 64 L HN 0.436 nan 8.230 nan 0.000 0.414 65 S N 2.810 118.438 115.700 -0.121 0.000 2.457 65 S HA 0.720 5.190 4.470 -0.000 0.000 0.289 65 S C -0.738 173.728 174.600 -0.224 0.000 1.163 65 S CA -0.479 57.634 58.200 -0.145 0.000 1.078 65 S CB 0.198 63.343 63.200 -0.092 0.000 0.987 65 S HN 0.415 nan 8.310 nan 0.000 0.482 66 L N 4.607 125.618 121.223 -0.353 0.000 2.346 66 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 66 L C -0.161 176.286 176.870 -0.705 0.000 1.007 66 L CA -0.682 53.828 54.840 -0.549 0.000 0.818 66 L CB 1.935 43.511 42.059 -0.805 0.000 1.284 66 L HN 0.537 nan 8.230 nan 0.000 0.424 67 Q N 2.764 122.243 119.800 -0.534 0.000 2.357 67 Q HA 0.384 4.723 4.340 -0.000 0.000 0.266 67 Q C -1.382 174.378 176.000 -0.401 0.000 1.021 67 Q CA -0.563 55.022 55.803 -0.365 0.000 0.784 67 Q CB 1.927 30.667 28.738 0.003 0.000 1.243 67 Q HN 0.403 nan 8.270 nan 0.000 0.465 68 F N 3.633 123.422 119.950 -0.268 0.000 2.605 68 F HA 0.345 4.872 4.527 -0.000 0.000 0.352 68 F C -0.450 174.750 175.800 -1.000 0.000 1.236 68 F CA -0.184 57.583 58.000 -0.389 0.000 1.267 68 F CB -0.407 38.412 39.000 -0.302 0.000 1.632 68 F HN 0.334 nan 8.300 nan 0.000 0.639 69 F N -0.050 119.678 119.950 -0.370 0.000 2.668 69 F HA 0.530 5.057 4.527 -0.000 0.000 0.309 69 F C -2.309 172.998 175.800 -0.822 0.000 1.117 69 F CA -2.747 54.837 58.000 -0.695 0.000 0.951 69 F CB 1.049 39.871 39.000 -0.297 0.000 1.323 69 F HN -0.038 nan 8.300 nan 0.000 0.451 81 P HA 0.238 nan 4.420 nan 0.000 0.267 81 P C 0.563 177.917 177.300 0.089 0.000 1.200 81 P CA -0.193 62.935 63.100 0.046 0.000 0.772 81 P CB 0.655 32.149 31.700 -0.343 0.000 0.855 82 S N 2.216 118.011 115.700 0.159 0.000 2.618 82 S HA 0.035 4.505 4.470 -0.000 0.000 0.254 82 S C 1.327 175.991 174.600 0.107 0.000 1.284 82 S CA -0.081 58.207 58.200 0.147 0.000 0.975 82 S CB 0.397 63.715 63.200 0.197 0.000 1.022 82 S HN 0.504 nan 8.310 nan 0.000 0.571 83 R N 0.188 120.730 120.500 0.070 0.000 2.210 83 R HA 0.188 4.528 4.340 -0.000 0.000 0.203 83 R C 2.233 178.533 176.300 0.000 0.000 1.010 83 R CA 1.237 57.352 56.100 0.025 0.000 1.008 83 R CB -0.597 29.708 30.300 0.008 0.000 0.923 83 R HN 0.873 nan 8.270 nan 0.000 0.469 84 E N -0.943 119.252 120.200 -0.009 0.000 2.153 84 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 84 E C 0.687 177.111 176.600 -0.293 0.000 0.988 84 E CA 1.301 57.606 56.400 -0.158 0.000 0.811 84 E CB 0.033 29.605 29.700 -0.213 0.000 0.746 84 E HN 0.491 nan 8.360 nan 0.000 0.466 85 Y N -0.980 119.328 120.300 0.013 0.000 2.441 85 Y HA 0.144 4.694 4.550 -0.000 0.000 0.288 85 Y C 0.445 176.283 175.900 -0.104 0.000 1.118 85 Y CA 0.040 58.145 58.100 0.008 0.000 1.215 85 Y CB 1.138 39.604 38.460 0.011 0.000 1.118 85 Y HN -0.187 nan 8.280 nan 0.000 0.547 86 V N 1.255 121.167 119.914 -0.004 0.000 2.327 86 V HA 0.178 4.297 4.120 -0.000 0.000 0.272 86 V C -1.122 174.937 176.094 -0.058 0.000 1.019 86 V CA -0.898 61.315 62.300 -0.144 0.000 0.814 86 V CB 1.048 32.752 31.823 -0.199 0.000 1.040 86 V HN 0.046 nan 8.190 nan 0.000 0.440 87 D N 3.930 124.327 120.400 -0.004 0.000 2.456 87 D HA 0.336 4.976 4.640 -0.000 0.000 0.219 87 D C 0.667 177.007 176.300 0.067 0.000 1.126 87 D CA -0.093 53.931 54.000 0.040 0.000 0.890 87 D CB 1.589 42.433 40.800 0.073 0.000 1.025 87 D HN 0.427 nan 8.370 nan 0.000 0.511 88 L N 2.643 123.879 121.223 0.022 0.000 2.592 88 L HA 0.107 4.446 4.340 -0.000 0.000 0.227 88 L C 1.669 178.558 176.870 0.033 0.000 1.127 88 L CA 0.217 55.073 54.840 0.026 0.000 0.884 88 L CB 0.359 42.413 42.059 -0.008 0.000 1.065 88 L HN 0.310 nan 8.230 nan 0.000 0.457 89 E N -0.010 120.206 120.200 0.027 0.000 2.048 89 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 89 E C 1.648 178.250 176.600 0.004 0.000 0.956 89 E CA -0.057 56.348 56.400 0.008 0.000 0.846 89 E CB -0.038 29.656 29.700 -0.010 0.000 0.827 89 E HN 0.149 nan 8.360 nan 0.000 0.466 90 R N 1.102 121.587 120.500 -0.026 0.000 2.398 90 R HA -0.265 4.075 4.340 -0.000 0.000 0.233 90 R C 0.287 176.551 176.300 -0.060 0.000 1.022 90 R CA 2.049 58.090 56.100 -0.097 0.000 0.855 90 R CB -0.057 30.089 30.300 -0.257 0.000 0.962 90 R HN 0.154 nan 8.270 nan 0.000 0.416 91 E N -1.205 119.018 120.200 0.039 0.000 2.281 91 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 91 E C -1.554 175.070 176.600 0.039 0.000 0.893 91 E CA -0.112 56.308 56.400 0.033 0.000 0.798 91 E CB 1.785 31.519 29.700 0.058 0.000 1.245 91 E HN 0.480 nan 8.360 nan 0.000 0.410 92 A N 1.954 124.779 122.820 0.009 0.000 2.561 92 A HA 0.394 4.714 4.320 -0.000 0.000 0.234 92 A C 1.255 178.844 177.584 0.009 0.000 1.055 92 A CA 1.312 53.355 52.037 0.010 0.000 0.756 92 A CB -0.201 18.798 19.000 -0.001 0.000 0.986 92 A HN 1.038 nan 8.150 nan 0.000 0.505 93 G N 1.011 109.824 108.800 0.023 0.000 2.217 93 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 93 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 93 G C 0.084 175.015 174.900 0.052 0.000 0.990 93 G CA 0.778 45.895 45.100 0.029 0.000 0.627 93 G HN 1.713 nan 8.290 nan 0.000 0.522 94 K N -1.304 119.131 120.400 0.059 0.000 2.556 94 K HA 0.783 5.103 4.320 -0.000 0.000 0.274 94 K C -1.406 175.259 176.600 0.108 0.000 0.966 94 K CA -0.876 55.468 56.287 0.095 0.000 0.865 94 K CB 2.618 35.158 32.500 0.067 0.000 1.444 94 K HN 0.700 nan 8.250 nan 0.000 0.433 95 V N 2.112 122.099 119.914 0.122 0.000 2.547 95 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 95 V C -1.654 174.464 176.094 0.041 0.000 1.040 95 V CA -0.535 61.825 62.300 0.099 0.000 0.913 95 V CB 0.987 32.835 31.823 0.041 0.000 0.992 95 V HN 0.706 nan 8.190 nan 0.000 0.449 96 Y N 6.273 126.617 120.300 0.073 0.000 2.335 96 Y HA 0.625 5.174 4.550 -0.000 0.000 0.339 96 Y C 0.110 176.015 175.900 0.009 0.000 0.987 96 Y CA -0.307 57.853 58.100 0.099 0.000 1.140 96 Y CB 1.503 40.000 38.460 0.062 0.000 1.173 96 Y HN 0.475 nan 8.280 nan 0.000 0.486 97 L N 4.349 125.655 121.223 0.138 0.000 2.334 97 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 97 L C -0.497 176.572 176.870 0.331 0.000 1.014 97 L CA -0.975 53.896 54.840 0.051 0.000 0.815 97 L CB 2.030 44.040 42.059 -0.082 0.000 1.268 97 L HN 0.441 nan 8.230 nan 0.000 0.428 98 K N 2.063 122.694 120.400 0.385 0.000 2.427 98 K HA 0.866 5.186 4.320 -0.000 0.000 0.252 98 K C -1.713 175.324 176.600 0.728 0.000 0.931 98 K CA -0.534 56.030 56.287 0.461 0.000 0.793 98 K CB 2.248 34.826 32.500 0.130 0.000 1.211 98 K HN 0.722 nan 8.250 nan 0.000 0.426 99 A N 5.072 128.271 122.820 0.632 0.000 2.509 99 A HA 0.454 4.773 4.320 -0.000 0.000 0.282 99 A C -2.959 174.837 177.584 0.352 0.000 1.054 99 A CA -1.246 51.070 52.037 0.465 0.000 0.820 99 A CB 1.355 20.523 19.000 0.279 0.000 1.333 99 A HN 0.451 nan 8.150 nan 0.000 0.409 100 P HA 0.679 nan 4.420 nan 0.000 0.282 100 P C -0.269 177.123 177.300 0.153 0.000 1.249 100 P CA -0.265 62.959 63.100 0.207 0.000 0.806 100 P CB 1.086 32.893 31.700 0.178 0.000 0.984 101 M N 0.184 119.876 119.600 0.154 0.000 2.895 101 M HA 0.490 4.970 4.480 -0.000 0.000 0.271 101 M C -1.970 174.421 176.300 0.152 0.000 1.174 101 M CA -0.806 54.575 55.300 0.134 0.000 0.816 101 M CB 1.310 33.996 32.600 0.143 0.000 1.647 101 M HN -0.032 nan 8.290 nan 0.000 0.506 102 I N 2.693 123.347 120.570 0.140 0.000 2.359 102 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 102 I C -1.288 174.954 176.117 0.208 0.000 1.018 102 I CA -0.831 60.565 61.300 0.160 0.000 1.173 102 I CB 1.653 39.721 38.000 0.113 0.000 1.326 102 I HN 0.485 nan 8.210 nan 0.000 0.462 103 L N 8.166 129.580 121.223 0.317 0.000 2.265 103 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 103 L C 0.248 177.393 176.870 0.459 0.000 1.033 103 L CA -0.076 54.999 54.840 0.391 0.000 0.814 103 L CB 0.261 42.646 42.059 0.543 0.000 1.203 103 L HN 0.504 nan 8.230 nan 0.000 0.423 104 N N 4.703 123.569 118.700 0.277 0.000 2.686 104 N HA -0.221 4.519 4.740 -0.000 0.000 0.261 104 N C 1.032 176.699 175.510 0.262 0.000 1.001 104 N CA 1.245 54.428 53.050 0.222 0.000 0.764 104 N CB -1.123 37.459 38.487 0.157 0.000 0.898 104 N HN 1.174 nan 8.380 nan 0.000 0.544 105 G N -2.640 106.274 108.800 0.189 0.000 2.179 105 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 105 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 105 G C 0.053 175.043 174.900 0.150 0.000 0.977 105 G CA 0.786 45.974 45.100 0.146 0.000 0.641 105 G HN 1.410 nan 8.290 nan 0.000 0.533 106 V N -0.300 119.734 119.914 0.201 0.000 2.638 106 V HA 0.675 4.794 4.120 -0.000 0.000 0.306 106 V C 0.571 176.791 176.094 0.210 0.000 1.052 106 V CA -0.753 61.653 62.300 0.177 0.000 0.885 106 V CB 1.452 33.300 31.823 0.042 0.000 0.999 106 V HN 0.668 nan 8.190 nan 0.000 0.424 107 C N 6.822 126.206 119.300 0.141 0.000 2.638 107 C HA 0.558 5.018 4.460 -0.000 0.000 0.410 107 C C 0.640 175.644 174.990 0.023 0.000 1.404 107 C CA 0.373 59.416 59.018 0.041 0.000 1.651 107 C CB -1.043 26.636 27.740 -0.101 0.000 2.495 107 C HN 1.155 nan 8.230 nan 0.000 0.606 108 V N 2.995 122.982 119.914 0.122 0.000 3.167 108 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 108 V C -0.830 175.374 176.094 0.183 0.000 1.207 108 V CA -0.869 61.531 62.300 0.167 0.000 1.059 108 V CB 2.091 34.174 31.823 0.433 0.000 1.079 108 V HN 0.649 nan 8.190 nan 0.000 0.446 109 I N 1.052 121.752 120.570 0.217 0.000 2.499 109 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 109 I C -1.624 174.715 176.117 0.370 0.000 1.048 109 I CA -0.196 61.262 61.300 0.264 0.000 1.062 109 I CB 2.269 40.373 38.000 0.173 0.000 1.238 109 I HN 0.943 nan 8.210 nan 0.000 0.426 110 W N 7.866 129.308 121.300 0.237 0.000 2.314 110 W HA 0.481 5.141 4.660 -0.000 0.000 0.310 110 W C -0.818 175.843 176.519 0.237 0.000 1.075 110 W CA -0.333 57.171 57.345 0.264 0.000 1.253 110 W CB 0.967 30.581 29.460 0.257 0.000 1.238 110 W HN 0.318 nan 8.180 nan 0.000 0.440 111 K N 4.676 124.995 120.400 -0.135 0.000 2.371 111 K HA 0.847 5.167 4.320 -0.000 0.000 0.251 111 K C -0.211 176.028 176.600 -0.602 0.000 0.934 111 K CA -0.835 55.373 56.287 -0.131 0.000 0.798 111 K CB 2.132 34.643 32.500 0.018 0.000 1.204 111 K HN 0.664 nan 8.250 nan 0.000 0.427 112 G N 1.443 110.005 108.800 -0.396 0.000 2.441 112 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 112 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 112 G C -2.229 172.576 174.900 -0.159 0.000 1.393 112 G CA -0.959 43.862 45.100 -0.464 0.000 0.796 112 G HN 0.575 nan 8.290 nan 0.000 0.494 113 W N -0.577 120.553 121.300 -0.285 0.000 3.031 113 W HA 0.840 5.500 4.660 -0.000 0.000 0.337 113 W C -1.744 174.659 176.519 -0.194 0.000 1.187 113 W CA -1.517 55.562 57.345 -0.444 0.000 1.166 113 W CB 1.228 30.035 29.460 -1.090 0.000 1.437 113 W HN 0.518 nan 8.180 nan 0.000 0.551 114 I N 2.075 122.747 120.570 0.170 0.000 2.569 114 I HA 0.056 4.225 4.170 -0.000 0.000 0.290 114 I C -0.417 175.842 176.117 0.236 0.000 1.088 114 I CA -0.627 60.714 61.300 0.068 0.000 1.047 114 I CB 2.300 40.269 38.000 -0.051 0.000 1.237 114 I HN 0.354 nan 8.210 nan 0.000 0.421 115 D N 6.520 127.061 120.400 0.236 0.000 2.382 115 D HA 0.103 4.743 4.640 -0.000 0.000 0.259 115 D C 1.069 177.413 176.300 0.075 0.000 1.224 115 D CA 0.108 54.234 54.000 0.209 0.000 0.894 115 D CB 1.204 42.135 40.800 0.218 0.000 1.127 115 D HN 0.458 nan 8.370 nan 0.000 0.487 116 L N 3.116 124.400 121.223 0.102 0.000 2.450 116 L HA -0.199 4.141 4.340 -0.000 0.000 0.224 116 L C 2.157 179.058 176.870 0.051 0.000 1.149 116 L CA 0.784 55.679 54.840 0.092 0.000 0.816 116 L CB -0.200 41.924 42.059 0.110 0.000 0.932 116 L HN 0.420 nan 8.230 nan 0.000 0.449 117 Q N -0.041 119.803 119.800 0.073 0.000 2.263 117 Q HA 0.012 4.352 4.340 -0.000 0.000 0.196 117 Q C 2.292 178.406 176.000 0.190 0.000 0.965 117 Q CA 0.924 56.794 55.803 0.112 0.000 0.851 117 Q CB 0.177 28.972 28.738 0.094 0.000 0.948 117 Q HN 0.199 nan 8.270 nan 0.000 0.516 118 R N -0.243 120.334 120.500 0.128 0.000 2.148 118 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 118 R C 0.492 176.862 176.300 0.116 0.000 1.088 118 R CA 0.935 57.108 56.100 0.120 0.000 0.985 118 R CB -0.030 30.315 30.300 0.074 0.000 0.880 118 R HN 0.282 nan 8.270 nan 0.000 0.451 119 L N 1.528 122.747 121.223 -0.006 0.000 4.089 119 L HA -0.224 4.115 4.340 -0.000 0.000 0.408 119 L C -0.602 176.171 176.870 -0.162 0.000 1.184 119 L CA 0.650 55.378 54.840 -0.187 0.000 0.947 119 L CB -1.643 40.369 42.059 -0.078 0.000 2.066 119 L HN 0.438 nan 8.230 nan 0.000 0.851 120 D N -1.265 119.067 120.400 -0.113 0.000 2.610 120 D HA 0.824 5.463 4.640 -0.000 0.000 0.271 120 D C 0.279 176.436 176.300 -0.237 0.000 1.174 120 D CA 0.319 54.235 54.000 -0.140 0.000 0.949 120 D CB 2.296 43.049 40.800 -0.078 0.000 1.430 120 D HN 0.013 nan 8.370 nan 0.000 0.467 121 G N -1.044 107.496 108.800 -0.434 0.000 2.435 121 G HA2 0.404 4.364 3.960 -0.000 0.000 0.228 121 G HA3 0.404 4.364 3.960 -0.000 0.000 0.228 121 G C -1.505 172.745 174.900 -1.084 0.000 1.198 121 G CA -0.683 43.767 45.100 -1.084 0.000 0.948 121 G HN 0.383 nan 8.290 nan 0.000 0.487 122 M N 0.725 119.242 119.600 -1.806 0.000 2.465 122 M HA 0.759 5.239 4.480 -0.000 0.000 0.316 122 M C 0.234 176.065 176.300 -0.782 0.000 1.121 122 M CA -0.660 54.103 55.300 -0.895 0.000 0.934 122 M CB 0.863 33.263 32.600 -0.333 0.000 1.692 122 M HN 1.353 nan 8.290 nan 0.000 0.444 123 G N 1.077 109.617 108.800 -0.434 0.000 2.608 123 G HA2 0.792 4.752 3.960 -0.000 0.000 0.291 123 G HA3 0.792 4.752 3.960 -0.000 0.000 0.291 123 G C -1.512 173.272 174.900 -0.193 0.000 1.425 123 G CA -0.512 44.284 45.100 -0.506 0.000 0.787 123 G HN 1.153 nan 8.290 nan 0.000 0.484 124 C N -1.494 117.640 119.300 -0.277 0.000 3.259 124 C HA 0.818 5.278 4.460 -0.000 0.000 0.344 124 C C -1.511 173.471 174.990 -0.014 0.000 1.401 124 C CA -1.012 58.013 59.018 0.012 0.000 1.219 124 C CB 0.486 28.226 27.740 -0.000 0.000 1.521 124 C HN 0.822 nan 8.230 nan 0.000 0.455 125 L N 1.561 122.859 121.223 0.125 0.000 2.360 125 L HA 0.733 5.072 4.340 -0.000 0.000 0.271 125 L C 0.157 177.263 176.870 0.393 0.000 1.057 125 L CA 0.535 55.565 54.840 0.316 0.000 0.803 125 L CB 1.146 43.449 42.059 0.407 0.000 1.207 125 L HN 0.898 nan 8.230 nan 0.000 0.445 126 E N 1.475 121.881 120.200 0.343 0.000 2.275 126 E HA 0.220 4.570 4.350 -0.000 0.000 0.270 126 E C -1.522 175.002 176.600 -0.127 0.000 0.882 126 E CA -0.732 55.760 56.400 0.153 0.000 0.758 126 E CB 2.158 31.911 29.700 0.090 0.000 1.195 126 E HN 0.298 nan 8.360 nan 0.000 0.419 127 F N 3.265 122.722 119.950 -0.823 0.000 2.543 127 F HA 0.061 4.587 4.527 -0.000 0.000 0.375 127 F C 0.303 175.894 175.800 -0.349 0.000 1.075 127 F CA -0.174 57.278 58.000 -0.913 0.000 1.225 127 F CB 0.515 38.853 39.000 -1.103 0.000 1.099 127 F HN 0.281 nan 8.300 nan 0.000 0.561 128 D N 6.127 126.064 120.400 -0.772 0.000 2.500 128 D HA 0.084 4.724 4.640 -0.000 0.000 0.219 128 D C 0.990 176.780 176.300 -0.850 0.000 1.137 128 D CA 0.099 53.756 54.000 -0.572 0.000 0.946 128 D CB 0.267 40.908 40.800 -0.266 0.000 1.022 128 D HN 0.775 nan 8.370 nan 0.000 0.518 129 E N 1.666 121.374 120.200 -0.820 0.000 2.049 129 E HA -0.259 4.090 4.350 -0.000 0.000 0.198 129 E C 1.394 177.820 176.600 -0.290 0.000 1.007 129 E CA 1.189 57.251 56.400 -0.564 0.000 0.809 129 E CB 0.262 29.847 29.700 -0.192 0.000 0.749 129 E HN 0.612 nan 8.360 nan 0.000 0.450 130 E N 0.750 120.834 120.200 -0.193 0.000 2.023 130 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 130 E C 2.117 178.654 176.600 -0.106 0.000 1.003 130 E CA 1.274 57.609 56.400 -0.108 0.000 0.809 130 E CB 0.059 29.719 29.700 -0.067 0.000 0.755 130 E HN 0.116 nan 8.360 nan 0.000 0.449 131 R N -0.159 120.267 120.500 -0.123 0.000 2.148 131 R HA -0.055 4.284 4.340 -0.000 0.000 0.227 131 R C 2.293 178.531 176.300 -0.105 0.000 1.103 131 R CA 0.816 56.864 56.100 -0.087 0.000 0.983 131 R CB -0.205 30.057 30.300 -0.063 0.000 0.874 131 R HN 0.194 nan 8.270 nan 0.000 0.451 132 A N 1.024 123.723 122.820 -0.201 0.000 2.014 132 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 132 A C 1.868 179.423 177.584 -0.048 0.000 1.163 132 A CA 0.925 52.871 52.037 -0.152 0.000 0.652 132 A CB -0.076 18.715 19.000 -0.348 0.000 0.808 132 A HN 0.293 nan 8.150 nan 0.000 0.449 133 Q N -0.932 118.833 119.800 -0.058 0.000 2.398 133 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 133 Q C 1.570 177.565 176.000 -0.008 0.000 0.932 133 Q CA 0.570 56.365 55.803 -0.014 0.000 0.916 133 Q CB 0.106 28.836 28.738 -0.013 0.000 1.024 133 Q HN 0.762 nan 8.270 nan 0.000 0.504 134 Q N 0.059 119.848 119.800 -0.018 0.000 2.451 134 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 134 Q C 0.202 176.202 176.000 -0.000 0.000 0.947 134 Q CA 0.291 56.089 55.803 -0.008 0.000 0.937 134 Q CB 0.469 29.200 28.738 -0.011 0.000 1.025 134 Q HN 0.224 nan 8.270 nan 0.000 0.511 135 E N 0.000 120.201 120.200 0.002 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.407 56.400 0.012 0.000 0.976 135 E CB 0.000 29.712 29.700 0.019 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440