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 1z54_1_D DATA FIRST_RESID 1 DATA SEQUENCE MESVTRIKVR YAETDQMGVV HHSVYAVYLE AARVDFLERA GLPYHRVEAR DATA SEQUENCE GVFFPVVELG LTFRAPARFG EVVEVRTRLA ELSSRALLFR YRVEREGVLL DATA SEQUENCE AEGFTRHLCQ VGERAARIPE DIYRALSVLH 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 0.000 176.418 176.300 0.196 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 E N 2.865 123.148 120.200 0.138 0.000 2.185 2 E HA 0.557 4.907 4.350 0.001 0.000 0.261 2 E C -1.184 175.510 176.600 0.158 0.000 0.879 2 E CA -0.433 56.082 56.400 0.191 0.000 0.756 2 E CB 1.614 31.380 29.700 0.110 0.000 1.152 2 E HN 0.684 nan 8.360 nan 0.000 0.416 3 S N 1.916 117.771 115.700 0.257 0.000 2.610 3 S HA 0.557 5.027 4.470 0.001 0.000 0.273 3 S C -0.217 174.465 174.600 0.138 0.000 1.274 3 S CA -0.724 57.578 58.200 0.170 0.000 1.023 3 S CB 1.771 65.108 63.200 0.228 0.000 0.962 3 S HN 0.249 nan 8.310 nan 0.000 0.523 4 V N 2.117 122.084 119.914 0.088 0.000 2.482 4 V HA 0.437 4.557 4.120 0.001 0.000 0.295 4 V C -0.410 175.716 176.094 0.052 0.000 1.026 4 V CA -0.531 61.811 62.300 0.069 0.000 0.856 4 V CB 1.687 33.538 31.823 0.047 0.000 1.001 4 V HN 1.066 nan 8.190 nan 0.000 0.424 5 T N 5.519 120.103 114.554 0.051 0.000 2.756 5 T HA 0.442 4.793 4.350 0.001 0.000 0.290 5 T C 0.036 174.727 174.700 -0.014 0.000 0.985 5 T CA -0.518 61.596 62.100 0.023 0.000 0.955 5 T CB 0.682 69.569 68.868 0.032 0.000 0.930 5 T HN 0.481 nan 8.240 nan 0.000 0.451 6 R N 3.033 123.518 120.500 -0.025 0.000 2.267 6 R HA 0.476 4.817 4.340 0.001 0.000 0.319 6 R C -0.362 175.885 176.300 -0.088 0.000 1.067 6 R CA -0.219 55.852 56.100 -0.049 0.000 0.936 6 R CB 0.579 30.860 30.300 -0.032 0.000 1.006 6 R HN 0.574 nan 8.270 nan 0.000 0.452 7 I N 3.145 123.624 120.570 -0.151 0.000 2.410 7 I HA 0.219 4.390 4.170 0.001 0.000 0.286 7 I C -0.199 175.801 176.117 -0.194 0.000 1.009 7 I CA -0.818 60.343 61.300 -0.231 0.000 1.111 7 I CB 1.927 39.625 38.000 -0.504 0.000 1.262 7 I HN 0.347 nan 8.210 nan 0.000 0.443 8 K N 5.861 126.192 120.400 -0.115 0.000 2.276 8 K HA 0.374 4.694 4.320 0.001 0.000 0.285 8 K C -0.622 175.965 176.600 -0.021 0.000 1.062 8 K CA -0.450 55.799 56.287 -0.063 0.000 0.918 8 K CB 0.977 33.461 32.500 -0.026 0.000 1.055 8 K HN 0.386 nan 8.250 nan 0.000 0.477 9 V N 5.413 125.333 119.914 0.009 0.000 2.599 9 V HA 0.025 4.146 4.120 0.001 0.000 0.300 9 V C 0.642 176.902 176.094 0.276 0.000 1.034 9 V CA 0.208 62.590 62.300 0.136 0.000 1.115 9 V CB 0.432 32.346 31.823 0.152 0.000 0.934 9 V HN 0.776 nan 8.190 nan 0.000 0.485 10 R N 2.640 123.303 120.500 0.272 0.000 2.486 10 R HA 0.251 4.592 4.340 0.001 0.000 0.286 10 R C 0.618 177.047 176.300 0.216 0.000 0.999 10 R CA -0.623 55.645 56.100 0.279 0.000 0.993 10 R CB 0.856 31.253 30.300 0.162 0.000 1.084 10 R HN 0.746 nan 8.270 nan 0.000 0.487 11 Y N 2.199 122.426 120.300 -0.122 0.000 2.207 11 Y HA -0.281 4.269 4.550 0.001 0.000 0.287 11 Y C 2.060 177.819 175.900 -0.235 0.000 1.156 11 Y CA 2.268 60.029 58.100 -0.566 0.000 1.182 11 Y CB -0.025 37.956 38.460 -0.798 0.000 0.979 11 Y HN 0.791 nan 8.280 nan 0.000 0.521 12 A N -0.157 122.666 122.820 0.005 0.000 2.125 12 A HA -0.164 4.157 4.320 0.001 0.000 0.219 12 A C 1.869 179.405 177.584 -0.079 0.000 1.156 12 A CA 1.731 53.752 52.037 -0.025 0.000 0.671 12 A CB -0.550 18.457 19.000 0.012 0.000 0.794 12 A HN 0.674 nan 8.150 nan 0.000 0.459 13 E N -0.100 120.064 120.200 -0.060 0.000 2.447 13 E HA 0.015 4.366 4.350 0.001 0.000 0.195 13 E C 0.594 177.148 176.600 -0.078 0.000 1.028 13 E CA 0.491 56.852 56.400 -0.065 0.000 0.876 13 E CB 0.060 29.753 29.700 -0.012 0.000 0.885 13 E HN 0.684 nan 8.360 nan 0.000 0.500 14 T N 0.392 114.866 114.554 -0.133 0.000 2.909 14 T HA 0.225 4.575 4.350 0.001 0.000 0.289 14 T C -0.117 174.500 174.700 -0.139 0.000 1.005 14 T CA -0.967 61.059 62.100 -0.123 0.000 1.084 14 T CB 1.580 70.334 68.868 -0.189 0.000 0.975 14 T HN -0.060 nan 8.240 nan 0.000 0.509 15 D N 1.098 121.465 120.400 -0.055 0.000 2.595 15 D HA 0.218 4.859 4.640 0.001 0.000 0.268 15 D C 1.354 177.630 176.300 -0.040 0.000 1.181 15 D CA -0.718 53.265 54.000 -0.029 0.000 1.085 15 D CB 0.226 41.087 40.800 0.102 0.000 1.186 15 D HN 0.543 nan 8.370 nan 0.000 0.621 16 Q N -1.231 118.561 119.800 -0.012 0.000 2.135 16 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 16 Q C 1.846 177.842 176.000 -0.006 0.000 0.981 16 Q CA 1.392 57.188 55.803 -0.012 0.000 0.856 16 Q CB -0.181 28.558 28.738 0.001 0.000 0.902 16 Q HN 0.473 nan 8.270 nan 0.000 0.425 17 M N -1.150 118.452 119.600 0.003 0.000 2.682 17 M HA 0.038 4.519 4.480 0.001 0.000 0.235 17 M C 0.757 177.060 176.300 0.004 0.000 1.114 17 M CA 0.679 55.981 55.300 0.002 0.000 1.053 17 M CB 0.393 32.992 32.600 -0.001 0.000 1.599 17 M HN 0.418 nan 8.290 nan 0.000 0.520 18 G N 1.291 110.087 108.800 -0.006 0.000 2.160 18 G HA2 -0.210 3.750 3.960 0.001 0.000 0.251 18 G HA3 -0.210 3.750 3.960 0.001 0.000 0.251 18 G C -0.005 174.905 174.900 0.018 0.000 1.008 18 G CA 0.330 45.429 45.100 -0.003 0.000 0.724 18 G HN 0.549 nan 8.290 nan 0.000 0.514 19 V N -3.640 116.285 119.914 0.019 0.000 3.126 19 V HA 0.865 4.986 4.120 0.001 0.000 0.314 19 V C 0.754 176.878 176.094 0.049 0.000 1.138 19 V CA -1.229 61.101 62.300 0.049 0.000 1.034 19 V CB 2.026 33.882 31.823 0.056 0.000 1.075 19 V HN 0.598 nan 8.190 nan 0.000 0.442 20 V N 3.139 123.102 119.914 0.082 0.000 2.493 20 V HA 0.092 4.213 4.120 0.001 0.000 0.292 20 V C 0.876 177.014 176.094 0.073 0.000 1.016 20 V CA 0.155 62.480 62.300 0.042 0.000 1.097 20 V CB -0.483 31.326 31.823 -0.025 0.000 0.947 20 V HN 1.045 nan 8.190 nan 0.000 0.479 21 H N 6.322 125.348 119.070 -0.074 0.000 2.972 21 H HA -0.027 4.530 4.556 0.001 0.000 0.343 21 H C 1.606 176.892 175.328 -0.070 0.000 1.054 21 H CA 0.447 56.438 56.048 -0.095 0.000 1.412 21 H CB 0.716 30.366 29.762 -0.186 0.000 1.385 21 H HN 0.895 nan 8.280 nan 0.000 0.600 22 H N 2.454 121.180 119.070 -0.575 0.000 2.457 22 H HA -0.143 4.414 4.556 0.001 0.000 0.297 22 H C 1.693 177.010 175.328 -0.018 0.000 1.092 22 H CA 1.328 57.092 56.048 -0.474 0.000 1.309 22 H CB -0.293 28.855 29.762 -1.024 0.000 1.382 22 H HN 0.478 nan 8.280 nan 0.000 0.535 23 S N 0.855 116.329 115.700 -0.377 0.000 2.447 23 S HA -0.049 4.422 4.470 0.001 0.000 0.233 23 S C 2.170 176.736 174.600 -0.058 0.000 1.006 23 S CA 0.783 58.920 58.200 -0.105 0.000 0.957 23 S CB -0.732 62.428 63.200 -0.067 0.000 0.773 23 S HN 0.230 nan 8.310 nan 0.000 0.507 24 V N 0.699 120.543 119.914 -0.117 0.000 2.515 24 V HA -0.121 3.999 4.120 0.001 0.000 0.250 24 V C 2.120 177.874 176.094 -0.567 0.000 1.058 24 V CA 1.518 63.594 62.300 -0.374 0.000 1.064 24 V CB -1.193 30.309 31.823 -0.536 0.000 0.675 24 V HN 0.480 nan 8.190 nan 0.000 0.461 25 Y N 0.871 120.972 120.300 -0.331 0.000 2.193 25 Y HA -0.291 4.260 4.550 0.001 0.000 0.285 25 Y C 2.526 178.340 175.900 -0.143 0.000 1.166 25 Y CA 1.550 59.534 58.100 -0.194 0.000 1.181 25 Y CB -0.720 37.829 38.460 0.148 0.000 0.976 25 Y HN 0.228 nan 8.280 nan 0.000 0.520 26 A N -0.511 122.315 122.820 0.009 0.000 1.933 26 A HA -0.146 4.174 4.320 0.001 0.000 0.218 26 A C 2.344 179.886 177.584 -0.071 0.000 1.175 26 A CA 1.874 53.879 52.037 -0.053 0.000 0.628 26 A CB -1.093 17.886 19.000 -0.035 0.000 0.814 26 A HN 0.266 nan 8.150 nan 0.000 0.444 27 V N -1.331 118.529 119.914 -0.091 0.000 2.515 27 V HA -0.268 3.852 4.120 0.001 0.000 0.250 27 V C 2.260 178.404 176.094 0.083 0.000 1.058 27 V CA 1.574 63.854 62.300 -0.032 0.000 1.064 27 V CB -1.107 30.679 31.823 -0.062 0.000 0.675 27 V HN 0.708 nan 8.190 nan 0.000 0.461 28 Y N -0.244 120.006 120.300 -0.083 0.000 2.163 28 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 28 Y C 2.454 178.284 175.900 -0.116 0.000 1.136 28 Y CA 0.819 58.866 58.100 -0.087 0.000 1.147 28 Y CB -0.118 38.282 38.460 -0.101 0.000 0.987 28 Y HN 0.190 nan 8.280 nan 0.000 0.509 29 L N 0.147 121.338 121.223 -0.053 0.000 2.131 29 L HA -0.226 4.115 4.340 0.001 0.000 0.210 29 L C 2.386 179.113 176.870 -0.238 0.000 1.092 29 L CA 1.464 56.051 54.840 -0.422 0.000 0.759 29 L CB -0.566 40.964 42.059 -0.881 0.000 0.903 29 L HN 0.351 nan 8.230 nan 0.000 0.435 30 E N 0.787 120.924 120.200 -0.105 0.000 2.047 30 E HA -0.209 4.142 4.350 0.001 0.000 0.191 30 E C 2.274 178.869 176.600 -0.008 0.000 0.987 30 E CA 1.154 57.529 56.400 -0.043 0.000 0.799 30 E CB 0.038 29.735 29.700 -0.005 0.000 0.752 30 E HN 0.408 nan 8.360 nan 0.000 0.449 31 A N 1.337 124.176 122.820 0.031 0.000 1.902 31 A HA -0.109 4.211 4.320 0.001 0.000 0.217 31 A C 2.421 180.033 177.584 0.046 0.000 1.181 31 A CA 1.895 53.960 52.037 0.047 0.000 0.623 31 A CB -0.837 18.198 19.000 0.058 0.000 0.818 31 A HN 0.430 nan 8.150 nan 0.000 0.443 32 A N -0.453 122.401 122.820 0.056 0.000 1.933 32 A HA -0.149 4.171 4.320 0.001 0.000 0.218 32 A C 2.231 179.875 177.584 0.100 0.000 1.175 32 A CA 1.732 53.829 52.037 0.100 0.000 0.628 32 A CB -0.468 18.630 19.000 0.163 0.000 0.814 32 A HN 0.572 nan 8.150 nan 0.000 0.444 33 R N -0.386 120.134 120.500 0.033 0.000 2.073 33 R HA -0.089 4.252 4.340 0.001 0.000 0.234 33 R C 1.934 178.179 176.300 -0.091 0.000 1.134 33 R CA 1.727 57.713 56.100 -0.190 0.000 0.952 33 R CB -0.454 29.638 30.300 -0.347 0.000 0.850 33 R HN 0.274 nan 8.270 nan 0.000 0.433 34 V N 1.740 121.637 119.914 -0.028 0.000 2.287 34 V HA -0.289 3.832 4.120 0.001 0.000 0.248 34 V C 1.746 177.906 176.094 0.110 0.000 1.053 34 V CA 2.233 64.567 62.300 0.056 0.000 1.027 34 V CB -0.560 31.317 31.823 0.090 0.000 0.646 34 V HN 0.404 nan 8.190 nan 0.000 0.447 35 D N -0.615 119.846 120.400 0.101 0.000 2.104 35 D HA -0.208 4.433 4.640 0.001 0.000 0.194 35 D C 1.870 178.242 176.300 0.119 0.000 0.994 35 D CA 1.498 55.559 54.000 0.100 0.000 0.830 35 D CB -0.408 40.444 40.800 0.087 0.000 0.959 35 D HN 0.455 nan 8.370 nan 0.000 0.452 36 F N 1.196 121.141 119.950 -0.008 0.000 2.095 36 F HA -0.162 4.366 4.527 0.001 0.000 0.298 36 F C 2.185 178.002 175.800 0.029 0.000 1.104 36 F CA 1.242 59.242 58.000 0.000 0.000 1.232 36 F CB -0.327 38.648 39.000 -0.041 0.000 0.987 36 F HN -0.092 nan 8.300 nan 0.000 0.475 37 L N -0.024 121.376 121.223 0.296 0.000 2.083 37 L HA -0.212 4.129 4.340 0.001 0.000 0.209 37 L C 2.441 179.371 176.870 0.099 0.000 1.083 37 L CA 1.690 56.668 54.840 0.230 0.000 0.752 37 L CB -0.762 41.456 42.059 0.265 0.000 0.899 37 L HN 0.205 nan 8.230 nan 0.000 0.433 38 E N 0.800 121.053 120.200 0.088 0.000 2.038 38 E HA -0.243 4.108 4.350 0.001 0.000 0.195 38 E C 2.130 178.726 176.600 -0.007 0.000 1.000 38 E CA 1.496 57.932 56.400 0.060 0.000 0.803 38 E CB -0.005 29.742 29.700 0.079 0.000 0.750 38 E HN 0.074 nan 8.360 nan 0.000 0.448 39 R N -0.200 120.262 120.500 -0.064 0.000 2.237 39 R HA 0.133 4.474 4.340 0.001 0.000 0.219 39 R C 1.593 177.794 176.300 -0.165 0.000 1.080 39 R CA 0.990 57.019 56.100 -0.119 0.000 0.995 39 R CB -0.464 29.736 30.300 -0.167 0.000 0.875 39 R HN 0.247 nan 8.270 nan 0.000 0.462 40 A N -0.514 122.197 122.820 -0.182 0.000 2.337 40 A HA 0.377 4.698 4.320 0.001 0.000 0.227 40 A C 1.173 178.729 177.584 -0.046 0.000 1.259 40 A CA 0.419 52.365 52.037 -0.151 0.000 0.870 40 A CB -0.430 18.483 19.000 -0.145 0.000 0.927 40 A HN 0.308 nan 8.150 nan 0.000 0.497 41 G N -0.872 107.911 108.800 -0.030 0.000 2.176 41 G HA2 -0.216 3.744 3.960 0.001 0.000 0.252 41 G HA3 -0.216 3.744 3.960 0.001 0.000 0.252 41 G C 0.046 174.954 174.900 0.014 0.000 1.024 41 G CA 0.540 45.636 45.100 -0.007 0.000 0.755 41 G HN 0.693 nan 8.290 nan 0.000 0.507 42 L N 0.946 122.192 121.223 0.038 0.000 2.551 42 L HA 0.286 4.626 4.340 0.001 0.000 0.248 42 L C -2.074 174.848 176.870 0.086 0.000 1.509 42 L CA -1.838 53.043 54.840 0.070 0.000 0.842 42 L CB 1.622 43.769 42.059 0.146 0.000 1.087 42 L HN -0.046 nan 8.230 nan 0.000 0.512 43 P HA -0.138 nan 4.420 nan 0.000 0.262 43 P C 0.348 177.637 177.300 -0.019 0.000 1.199 43 P CA 0.198 63.308 63.100 0.017 0.000 0.763 43 P CB 0.766 32.412 31.700 -0.090 0.000 0.790 44 Y N 5.317 125.636 120.300 0.032 0.000 2.207 44 Y HA -0.290 4.260 4.550 0.001 0.000 0.287 44 Y C 2.567 178.461 175.900 -0.010 0.000 1.156 44 Y CA 2.366 60.492 58.100 0.043 0.000 1.182 44 Y CB -1.038 37.501 38.460 0.131 0.000 0.979 44 Y HN 0.572 nan 8.280 nan 0.000 0.521 45 H N -2.236 116.828 119.070 -0.009 0.000 2.421 45 H HA -0.021 4.535 4.556 0.000 0.000 0.298 45 H C 1.946 177.184 175.328 -0.149 0.000 1.087 45 H CA 1.370 57.362 56.048 -0.094 0.000 1.330 45 H CB -0.223 29.538 29.762 -0.001 0.000 1.388 45 H HN -0.024 nan 8.280 nan 0.000 0.526 46 R N 0.757 120.844 120.500 -0.688 0.000 2.119 46 R HA 0.040 4.381 4.340 0.001 0.000 0.222 46 R C 2.378 178.479 176.300 -0.332 0.000 1.088 46 R CA 0.876 56.706 56.100 -0.450 0.000 0.984 46 R CB -0.556 29.474 30.300 -0.450 0.000 0.884 46 R HN 0.363 nan 8.270 nan 0.000 0.447 47 V N 1.074 120.772 119.914 -0.360 0.000 2.307 47 V HA -0.201 3.920 4.120 0.001 0.000 0.245 47 V C 2.381 178.136 176.094 -0.564 0.000 1.045 47 V CA 1.866 63.939 62.300 -0.378 0.000 1.024 47 V CB -0.418 31.227 31.823 -0.296 0.000 0.651 47 V HN 0.340 nan 8.190 nan 0.000 0.449 48 E N 0.253 120.018 120.200 -0.725 0.000 2.077 48 E HA -0.207 4.143 4.350 0.001 0.000 0.193 48 E C 2.202 178.492 176.600 -0.517 0.000 0.989 48 E CA 1.249 57.175 56.400 -0.789 0.000 0.800 48 E CB -0.262 29.068 29.700 -0.618 0.000 0.746 48 E HN 0.562 nan 8.360 nan 0.000 0.452 49 A N 1.080 123.708 122.820 -0.320 0.000 2.076 49 A HA -0.172 4.148 4.320 0.001 0.000 0.220 49 A C 2.122 179.586 177.584 -0.199 0.000 1.160 49 A CA 1.240 53.165 52.037 -0.186 0.000 0.653 49 A CB -0.467 18.462 19.000 -0.120 0.000 0.801 49 A HN 0.150 nan 8.150 nan 0.000 0.455 50 R N -1.103 119.235 120.500 -0.269 0.000 2.299 50 R HA 0.104 4.444 4.340 0.001 0.000 0.197 50 R C 1.218 177.364 176.300 -0.257 0.000 0.971 50 R CA 0.872 56.839 56.100 -0.222 0.000 1.030 50 R CB -0.201 29.971 30.300 -0.213 0.000 0.932 50 R HN 0.717 nan 8.270 nan 0.000 0.477 51 G N 0.175 108.731 108.800 -0.407 0.000 2.159 51 G HA2 -0.210 3.751 3.960 0.001 0.000 0.227 51 G HA3 -0.210 3.751 3.960 0.001 0.000 0.227 51 G C -0.157 174.310 174.900 -0.722 0.000 0.986 51 G CA 0.097 44.941 45.100 -0.426 0.000 0.651 51 G HN 0.156 nan 8.290 nan 0.000 0.523 52 V N 0.985 120.394 119.914 -0.841 0.000 2.481 52 V HA 0.808 4.929 4.120 0.001 0.000 0.286 52 V C 0.003 175.445 176.094 -1.086 0.000 1.042 52 V CA -0.361 61.501 62.300 -0.729 0.000 0.928 52 V CB 1.066 32.590 31.823 -0.498 0.000 0.986 52 V HN 0.229 nan 8.190 nan 0.000 0.462 53 F N 3.464 123.256 119.950 -0.264 0.000 2.588 53 F HA 0.663 5.190 4.527 0.001 0.000 0.314 53 F C -0.508 175.247 175.800 -0.075 0.000 1.069 53 F CA -0.828 57.098 58.000 -0.123 0.000 0.931 53 F CB 1.924 40.939 39.000 0.025 0.000 1.260 53 F HN 0.239 nan 8.300 nan 0.000 0.465 54 F N 2.845 123.135 119.950 0.567 0.000 2.523 54 F HA 0.341 4.868 4.527 0.001 0.000 0.322 54 F C -2.336 173.698 175.800 0.389 0.000 1.361 54 F CA -3.050 55.168 58.000 0.363 0.000 1.151 54 F CB -0.101 38.993 39.000 0.158 0.000 1.391 54 F HN 0.050 nan 8.300 nan 0.000 0.566 55 P HA 0.043 nan 4.420 nan 0.000 0.269 55 P C -0.157 177.345 177.300 0.337 0.000 1.209 55 P CA 0.128 63.444 63.100 0.359 0.000 0.776 55 P CB 1.771 33.608 31.700 0.228 0.000 0.876 56 V N 3.846 123.874 119.914 0.189 0.000 2.455 56 V HA 0.017 4.137 4.120 0.001 0.000 0.273 56 V C 1.733 177.819 176.094 -0.014 0.000 1.045 56 V CA 0.069 62.337 62.300 -0.053 0.000 0.976 56 V CB 0.935 32.714 31.823 -0.074 0.000 0.993 56 V HN 0.509 nan 8.190 nan 0.000 0.475 57 V N 1.543 121.439 119.914 -0.029 0.000 3.431 57 V HA 0.401 4.521 4.120 0.001 0.000 0.253 57 V C 0.495 176.602 176.094 0.022 0.000 1.184 57 V CA 0.526 62.839 62.300 0.022 0.000 1.104 57 V CB 0.020 31.874 31.823 0.051 0.000 0.799 57 V HN 0.838 nan 8.190 nan 0.000 0.462 58 E N -0.009 120.198 120.200 0.010 0.000 2.352 58 E HA 0.590 4.941 4.350 0.001 0.000 0.280 58 E C -2.109 174.492 176.600 0.001 0.000 0.930 58 E CA -0.781 55.658 56.400 0.066 0.000 0.765 58 E CB 2.628 32.447 29.700 0.198 0.000 1.219 58 E HN 0.254 nan 8.360 nan 0.000 0.434 59 L N 2.605 123.755 121.223 -0.121 0.000 2.401 59 L HA 0.919 5.260 4.340 0.001 0.000 0.266 59 L C -1.123 175.365 176.870 -0.637 0.000 0.991 59 L CA -0.153 54.471 54.840 -0.359 0.000 0.818 59 L CB 2.177 44.113 42.059 -0.205 0.000 1.321 59 L HN 0.558 nan 8.230 nan 0.000 0.413 60 G N 4.817 112.927 108.800 -1.150 0.000 2.741 60 G HA2 0.653 4.613 3.960 0.001 0.000 0.293 60 G HA3 0.653 4.613 3.960 0.001 0.000 0.293 60 G C -2.124 172.404 174.900 -0.621 0.000 1.457 60 G CA -0.411 44.094 45.100 -0.990 0.000 1.098 60 G HN 0.660 nan 8.290 nan 0.000 0.536 61 L N 1.233 122.212 121.223 -0.407 0.000 2.455 61 L HA 0.647 4.987 4.340 0.001 0.000 0.264 61 L C -0.439 176.063 176.870 -0.614 0.000 0.968 61 L CA -0.704 53.813 54.840 -0.538 0.000 0.827 61 L CB 3.045 44.692 42.059 -0.687 0.000 1.317 61 L HN 0.489 nan 8.230 nan 0.000 0.407 62 T N 2.329 116.493 114.554 -0.650 0.000 2.812 62 T HA 0.581 4.931 4.350 0.001 0.000 0.282 62 T C -0.894 173.417 174.700 -0.648 0.000 0.990 62 T CA -0.279 61.540 62.100 -0.467 0.000 0.960 62 T CB 0.657 69.406 68.868 -0.198 0.000 0.948 62 T HN 0.103 nan 8.240 nan 0.000 0.438 63 F N 2.484 122.329 119.950 -0.174 0.000 2.388 63 F HA 0.478 5.005 4.527 0.000 0.000 0.358 63 F C 1.476 177.199 175.800 -0.127 0.000 1.122 63 F CA -0.973 56.895 58.000 -0.221 0.000 1.056 63 F CB 1.274 40.099 39.000 -0.290 0.000 1.155 63 F HN 0.412 nan 8.300 nan 0.000 0.461 64 R N 1.991 122.513 120.500 0.036 0.000 2.195 64 R HA 0.554 4.895 4.340 0.001 0.000 0.197 64 R C 0.007 176.333 176.300 0.044 0.000 0.990 64 R CA 0.265 56.383 56.100 0.030 0.000 1.048 64 R CB 0.493 30.799 30.300 0.010 0.000 0.997 64 R HN 0.589 nan 8.270 nan 0.000 0.502 65 A N 1.713 124.571 122.820 0.064 0.000 2.547 65 A HA 0.471 4.792 4.320 0.001 0.000 0.297 65 A C -2.723 174.926 177.584 0.109 0.000 1.056 65 A CA -1.550 50.529 52.037 0.070 0.000 0.688 65 A CB 1.422 20.459 19.000 0.061 0.000 1.282 65 A HN -0.139 nan 8.150 nan 0.000 0.400 66 P HA 0.491 nan 4.420 nan 0.000 0.274 66 P C -0.236 177.170 177.300 0.177 0.000 1.237 66 P CA 0.068 63.258 63.100 0.150 0.000 0.793 66 P CB 1.362 33.118 31.700 0.094 0.000 0.977 67 A N 2.512 125.473 122.820 0.236 0.000 2.337 67 A HA 0.738 5.058 4.320 0.001 0.000 0.331 67 A C -0.038 177.630 177.584 0.141 0.000 1.137 67 A CA -0.768 51.384 52.037 0.191 0.000 0.807 67 A CB 1.212 20.357 19.000 0.241 0.000 1.250 67 A HN 0.537 nan 8.150 nan 0.000 0.468 68 R N -0.162 120.402 120.500 0.106 0.000 2.808 68 R HA 0.379 4.720 4.340 0.001 0.000 0.272 68 R C -1.169 175.203 176.300 0.120 0.000 0.995 68 R CA -0.714 55.449 56.100 0.106 0.000 0.917 68 R CB 1.842 32.191 30.300 0.083 0.000 1.217 68 R HN 0.710 nan 8.270 nan 0.000 0.471 69 F N 0.775 120.734 119.950 0.015 0.000 2.572 69 F HA 0.197 4.724 4.527 0.000 0.000 0.370 69 F C 1.188 177.019 175.800 0.052 0.000 1.103 69 F CA 2.140 60.160 58.000 0.033 0.000 1.286 69 F CB 0.588 39.603 39.000 0.026 0.000 1.105 69 F HN 0.841 nan 8.300 nan 0.000 0.583 70 G N 3.573 111.869 108.800 -0.841 0.000 2.238 70 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 70 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 70 G C -0.064 174.666 174.900 -0.283 0.000 0.996 70 G CA 0.010 44.725 45.100 -0.642 0.000 0.632 70 G HN 0.639 nan 8.290 nan 0.000 0.503 71 E N -0.385 119.714 120.200 -0.169 0.000 2.250 71 E HA 0.636 4.986 4.350 0.001 0.000 0.265 71 E C -0.527 176.030 176.600 -0.072 0.000 1.033 71 E CA -0.748 55.602 56.400 -0.083 0.000 0.888 71 E CB 2.490 32.175 29.700 -0.025 0.000 1.151 71 E HN 0.134 nan 8.360 nan 0.000 0.412 72 V N 1.822 121.703 119.914 -0.056 0.000 2.540 72 V HA 0.335 4.455 4.120 0.001 0.000 0.302 72 V C -0.215 175.849 176.094 -0.050 0.000 1.035 72 V CA -0.792 61.471 62.300 -0.062 0.000 0.873 72 V CB 1.464 33.255 31.823 -0.055 0.000 0.992 72 V HN 0.520 nan 8.190 nan 0.000 0.428 73 V N 1.650 121.514 119.914 -0.082 0.000 2.919 73 V HA 0.761 4.882 4.120 0.001 0.000 0.316 73 V C -0.565 175.489 176.094 -0.066 0.000 1.077 73 V CA -0.684 61.583 62.300 -0.056 0.000 0.977 73 V CB 2.114 33.906 31.823 -0.052 0.000 1.039 73 V HN 0.889 nan 8.190 nan 0.000 0.441 74 E N 1.599 121.789 120.200 -0.016 0.000 2.187 74 E HA 0.650 5.000 4.350 0.001 0.000 0.268 74 E C -1.519 175.100 176.600 0.032 0.000 0.896 74 E CA -0.811 55.588 56.400 -0.001 0.000 0.766 74 E CB 2.509 32.218 29.700 0.015 0.000 1.142 74 E HN 0.614 nan 8.360 nan 0.000 0.408 75 V N 3.899 123.838 119.914 0.041 0.000 2.326 75 V HA 0.303 4.424 4.120 0.001 0.000 0.281 75 V C -0.182 175.987 176.094 0.126 0.000 1.015 75 V CA -0.746 61.615 62.300 0.102 0.000 0.823 75 V CB 0.888 32.776 31.823 0.108 0.000 1.009 75 V HN 0.556 nan 8.190 nan 0.000 0.436 76 R N 2.864 123.441 120.500 0.128 0.000 2.254 76 R HA 0.589 4.929 4.340 0.001 0.000 0.318 76 R C 0.181 176.549 176.300 0.113 0.000 1.031 76 R CA -0.308 55.860 56.100 0.113 0.000 0.905 76 R CB 1.363 31.713 30.300 0.084 0.000 1.050 76 R HN 0.787 nan 8.270 nan 0.000 0.456 77 T N 0.766 115.379 114.554 0.098 0.000 2.841 77 T HA 0.574 4.925 4.350 0.001 0.000 0.283 77 T C -0.094 174.566 174.700 -0.066 0.000 1.000 77 T CA -1.052 61.002 62.100 -0.076 0.000 0.977 77 T CB 1.830 70.629 68.868 -0.115 0.000 0.979 77 T HN 0.501 nan 8.240 nan 0.000 0.446 78 R N 1.326 121.691 120.500 -0.225 0.000 2.795 78 R HA 0.565 4.905 4.340 0.001 0.000 0.275 78 R C -1.359 174.763 176.300 -0.297 0.000 0.981 78 R CA -1.152 54.870 56.100 -0.130 0.000 0.917 78 R CB 1.960 32.237 30.300 -0.037 0.000 1.202 78 R HN 0.544 nan 8.270 nan 0.000 0.469 79 L N 2.654 123.715 121.223 -0.270 0.000 2.282 79 L HA 0.324 4.664 4.340 0.001 0.000 0.287 79 L C 0.680 177.397 176.870 -0.255 0.000 1.075 79 L CA 0.436 55.012 54.840 -0.441 0.000 0.839 79 L CB 0.781 42.655 42.059 -0.308 0.000 1.219 79 L HN 0.895 nan 8.230 nan 0.000 0.434 80 A N 4.444 127.096 122.820 -0.280 0.000 1.897 80 A HA 0.076 4.397 4.320 0.001 0.000 0.215 80 A C 0.597 178.085 177.584 -0.161 0.000 1.181 80 A CA 0.911 52.848 52.037 -0.168 0.000 0.620 80 A CB -0.131 18.781 19.000 -0.147 0.000 0.821 80 A HN 0.710 nan 8.150 nan 0.000 0.443 81 E N -1.660 118.400 120.200 -0.234 0.000 2.314 81 E HA 0.582 4.933 4.350 0.001 0.000 0.272 81 E C -1.913 174.535 176.600 -0.254 0.000 0.884 81 E CA -0.773 55.511 56.400 -0.193 0.000 0.753 81 E CB 2.200 31.808 29.700 -0.153 0.000 1.213 81 E HN 0.150 nan 8.360 nan 0.000 0.432 82 L N 1.802 122.902 121.223 -0.205 0.000 2.482 82 L HA 0.454 4.794 4.340 0.001 0.000 0.269 82 L C -1.103 175.737 176.870 -0.050 0.000 0.967 82 L CA -0.122 54.595 54.840 -0.205 0.000 0.851 82 L CB 1.744 43.590 42.059 -0.355 0.000 1.242 82 L HN 0.700 nan 8.230 nan 0.000 0.404 83 S N 1.577 117.296 115.700 0.031 0.000 2.715 83 S HA 0.536 5.007 4.470 0.001 0.000 0.307 83 S C 0.989 175.715 174.600 0.210 0.000 1.119 83 S CA 0.019 58.284 58.200 0.108 0.000 0.937 83 S CB 1.284 64.507 63.200 0.040 0.000 1.150 83 S HN 0.849 nan 8.310 nan 0.000 0.521 84 S N 0.445 116.206 115.700 0.101 0.000 2.419 84 S HA -0.063 4.408 4.470 0.001 0.000 0.233 84 S C 1.209 175.845 174.600 0.060 0.000 1.016 84 S CA 0.591 58.780 58.200 -0.018 0.000 0.974 84 S CB -0.537 62.585 63.200 -0.130 0.000 0.786 84 S HN 0.756 nan 8.310 nan 0.000 0.492 85 R N 0.547 121.092 120.500 0.076 0.000 2.535 85 R HA 0.632 4.972 4.340 0.001 0.000 0.323 85 R C -0.015 176.353 176.300 0.114 0.000 0.979 85 R CA 0.413 56.571 56.100 0.096 0.000 1.120 85 R CB 1.232 31.573 30.300 0.067 0.000 1.306 85 R HN 0.439 nan 8.270 nan 0.000 0.540 86 A N 1.144 124.018 122.820 0.091 0.000 2.610 86 A HA 0.729 5.050 4.320 0.001 0.000 0.291 86 A C -1.688 175.879 177.584 -0.027 0.000 1.086 86 A CA -0.858 51.215 52.037 0.060 0.000 0.677 86 A CB 1.338 20.367 19.000 0.047 0.000 1.278 86 A HN 0.177 nan 8.150 nan 0.000 0.414 87 L N -1.121 120.056 121.223 -0.077 0.000 2.466 87 L HA 0.940 5.280 4.340 0.001 0.000 0.258 87 L C -1.470 175.274 176.870 -0.211 0.000 0.973 87 L CA -0.923 53.759 54.840 -0.263 0.000 0.826 87 L CB 1.947 43.701 42.059 -0.508 0.000 1.372 87 L HN 0.666 nan 8.230 nan 0.000 0.409 88 L N 2.040 123.056 121.223 -0.345 0.000 2.376 88 L HA 0.684 5.025 4.340 0.001 0.000 0.275 88 L C -1.466 175.186 176.870 -0.364 0.000 0.987 88 L CA 0.094 54.813 54.840 -0.201 0.000 0.828 88 L CB 1.565 43.530 42.059 -0.156 0.000 1.249 88 L HN 0.470 nan 8.230 nan 0.000 0.409 89 F N 4.025 123.951 119.950 -0.041 0.000 2.422 89 F HA 0.659 5.187 4.527 0.001 0.000 0.333 89 F C 0.418 176.048 175.800 -0.283 0.000 1.095 89 F CA -0.457 57.366 58.000 -0.295 0.000 1.038 89 F CB 1.439 40.217 39.000 -0.369 0.000 1.156 89 F HN 0.284 nan 8.300 nan 0.000 0.483 90 R N 2.413 122.745 120.500 -0.281 0.000 2.599 90 R HA 0.547 4.888 4.340 0.001 0.000 0.295 90 R C -1.775 174.302 176.300 -0.372 0.000 0.963 90 R CA -0.988 55.024 56.100 -0.146 0.000 0.883 90 R CB 2.168 32.441 30.300 -0.045 0.000 1.171 90 R HN 0.570 nan 8.270 nan 0.000 0.450 91 Y N 0.328 120.677 120.300 0.083 0.000 2.576 91 Y HA 0.534 5.084 4.550 0.000 0.000 0.346 91 Y C 0.040 175.966 175.900 0.045 0.000 1.018 91 Y CA -1.163 56.970 58.100 0.055 0.000 1.050 91 Y CB 1.865 40.354 38.460 0.049 0.000 1.280 91 Y HN 0.234 nan 8.280 nan 0.000 0.474 92 R N 0.982 121.610 120.500 0.214 0.000 2.502 92 R HA 0.664 5.004 4.340 0.001 0.000 0.300 92 R C -1.863 174.523 176.300 0.142 0.000 0.984 92 R CA -0.827 55.354 56.100 0.135 0.000 0.882 92 R CB 2.282 32.636 30.300 0.091 0.000 1.180 92 R HN 0.438 nan 8.270 nan 0.000 0.444 93 V N 3.663 123.659 119.914 0.137 0.000 2.328 93 V HA 0.297 4.417 4.120 0.001 0.000 0.278 93 V C -0.135 176.035 176.094 0.128 0.000 1.021 93 V CA -0.439 61.957 62.300 0.161 0.000 0.838 93 V CB 1.260 33.245 31.823 0.271 0.000 0.999 93 V HN 0.751 nan 8.190 nan 0.000 0.447 94 E N 3.923 124.181 120.200 0.096 0.000 2.336 94 E HA 0.687 5.037 4.350 0.001 0.000 0.267 94 E C -0.705 175.931 176.600 0.060 0.000 0.906 94 E CA -1.097 55.348 56.400 0.074 0.000 0.781 94 E CB 2.866 32.599 29.700 0.056 0.000 1.261 94 E HN 0.476 nan 8.360 nan 0.000 0.436 95 R N 1.669 122.201 120.500 0.053 0.000 2.468 95 R HA 0.138 4.478 4.340 0.001 0.000 0.302 95 R C -1.024 175.293 176.300 0.028 0.000 1.041 95 R CA -0.121 56.001 56.100 0.037 0.000 0.899 95 R CB 0.496 30.823 30.300 0.046 0.000 1.167 95 R HN 0.739 nan 8.270 nan 0.000 0.483 96 E N 2.685 122.896 120.200 0.019 0.000 2.320 96 E HA -0.247 4.104 4.350 0.001 0.000 0.234 96 E C 0.544 177.155 176.600 0.019 0.000 1.183 96 E CA 0.780 57.189 56.400 0.015 0.000 0.713 96 E CB -1.110 28.597 29.700 0.012 0.000 1.226 96 E HN 1.185 nan 8.360 nan 0.000 0.382 97 G N -1.390 107.424 108.800 0.022 0.000 2.184 97 G HA2 -0.372 3.588 3.960 0.001 0.000 0.264 97 G HA3 -0.372 3.588 3.960 0.001 0.000 0.264 97 G C 0.387 175.303 174.900 0.027 0.000 0.975 97 G CA 0.283 45.397 45.100 0.023 0.000 0.642 97 G HN 0.424 nan 8.290 nan 0.000 0.536 98 V N 1.772 121.705 119.914 0.031 0.000 2.385 98 V HA 0.525 4.646 4.120 0.001 0.000 0.269 98 V C 0.670 176.790 176.094 0.045 0.000 1.043 98 V CA -0.707 61.614 62.300 0.035 0.000 0.906 98 V CB 1.479 33.324 31.823 0.035 0.000 0.995 98 V HN 0.412 nan 8.190 nan 0.000 0.467 99 L N 6.522 127.769 121.223 0.041 0.000 2.456 99 L HA 0.213 4.554 4.340 0.001 0.000 0.277 99 L C 0.771 177.671 176.870 0.051 0.000 1.124 99 L CA 0.816 55.683 54.840 0.045 0.000 0.880 99 L CB 0.080 42.158 42.059 0.032 0.000 1.192 99 L HN 0.594 nan 8.230 nan 0.000 0.463 100 L N 4.813 126.082 121.223 0.076 0.000 2.253 100 L HA 0.453 4.794 4.340 0.001 0.000 0.205 100 L C 0.801 177.702 176.870 0.052 0.000 1.078 100 L CA 0.530 55.428 54.840 0.097 0.000 0.805 100 L CB -0.319 41.846 42.059 0.176 0.000 0.963 100 L HN 0.774 nan 8.230 nan 0.000 0.459 101 A N 0.369 123.205 122.820 0.027 0.000 2.608 101 A HA 0.634 4.954 4.320 0.001 0.000 0.292 101 A C -1.504 176.039 177.584 -0.067 0.000 1.066 101 A CA -0.522 51.448 52.037 -0.112 0.000 0.676 101 A CB 1.501 20.335 19.000 -0.277 0.000 1.277 101 A HN 0.159 nan 8.150 nan 0.000 0.413 102 E N 0.159 120.275 120.200 -0.141 0.000 2.390 102 E HA 0.778 5.129 4.350 0.001 0.000 0.277 102 E C -0.173 176.379 176.600 -0.080 0.000 0.939 102 E CA -0.588 55.790 56.400 -0.036 0.000 0.769 102 E CB 2.046 31.747 29.700 0.002 0.000 1.251 102 E HN 1.776 nan 8.360 nan 0.000 0.450 103 G N 0.624 109.459 108.800 0.059 0.000 2.490 103 G HA2 0.570 4.530 3.960 0.001 0.000 0.308 103 G HA3 0.570 4.530 3.960 0.001 0.000 0.308 103 G C -1.769 173.317 174.900 0.310 0.000 1.286 103 G CA -0.362 44.758 45.100 0.034 0.000 0.825 103 G HN 0.751 nan 8.290 nan 0.000 0.479 104 F N -1.348 118.716 119.950 0.190 0.000 2.686 104 F HA 0.866 5.393 4.527 0.001 0.000 0.311 104 F C -0.564 175.386 175.800 0.250 0.000 1.128 104 F CA -0.727 57.443 58.000 0.283 0.000 0.946 104 F CB 1.796 40.865 39.000 0.114 0.000 1.336 104 F HN 0.795 nan 8.300 nan 0.000 0.457 105 T N -0.338 114.566 114.554 0.583 0.000 2.928 105 T HA 0.555 4.906 4.350 0.001 0.000 0.296 105 T C -1.248 173.622 174.700 0.283 0.000 1.000 105 T CA -0.771 61.501 62.100 0.286 0.000 0.989 105 T CB 1.912 70.933 68.868 0.255 0.000 1.005 105 T HN 1.088 nan 8.240 nan 0.000 0.442 106 R N 1.856 122.415 120.500 0.099 0.000 2.393 106 R HA 0.601 4.941 4.340 0.001 0.000 0.310 106 R C -1.069 175.139 176.300 -0.153 0.000 0.968 106 R CA -0.517 55.625 56.100 0.071 0.000 0.867 106 R CB 0.692 31.063 30.300 0.119 0.000 1.124 106 R HN 0.836 nan 8.270 nan 0.000 0.450 107 H N 1.983 121.126 119.070 0.122 0.000 2.797 107 H HA 0.454 5.010 4.556 0.001 0.000 0.372 107 H C -0.919 174.489 175.328 0.132 0.000 1.168 107 H CA -0.662 55.475 56.048 0.148 0.000 1.163 107 H CB 1.476 31.344 29.762 0.178 0.000 1.778 107 H HN 0.254 nan 8.280 nan 0.000 0.551 108 L N 0.040 121.461 121.223 0.330 0.000 2.298 108 L HA 0.526 4.866 4.340 0.001 0.000 0.268 108 L C -0.699 176.413 176.870 0.404 0.000 1.010 108 L CA -0.794 54.209 54.840 0.270 0.000 0.812 108 L CB 1.997 44.175 42.059 0.198 0.000 1.331 108 L HN 0.785 nan 8.230 nan 0.000 0.450 109 C N 1.464 120.975 119.300 0.352 0.000 2.301 109 C HA 0.563 5.023 4.460 0.001 0.000 0.323 109 C C -0.398 174.741 174.990 0.249 0.000 1.265 109 C CA -0.553 58.706 59.018 0.401 0.000 1.503 109 C CB 0.302 28.290 27.740 0.413 0.000 2.195 109 C HN 0.806 nan 8.230 nan 0.000 0.477 110 Q N 4.668 124.618 119.800 0.251 0.000 2.290 110 Q HA 0.642 4.983 4.340 0.001 0.000 0.259 110 Q C -1.366 174.775 176.000 0.236 0.000 0.941 110 Q CA -0.378 55.569 55.803 0.239 0.000 0.912 110 Q CB 1.443 30.341 28.738 0.266 0.000 1.244 110 Q HN 0.705 nan 8.270 nan 0.000 0.441 111 V N 5.078 125.086 119.914 0.157 0.000 2.370 111 V HA 0.546 4.667 4.120 0.001 0.000 0.283 111 V C 0.984 177.161 176.094 0.139 0.000 1.023 111 V CA 0.593 62.951 62.300 0.097 0.000 0.857 111 V CB 0.407 32.258 31.823 0.048 0.000 0.985 111 V HN 1.138 nan 8.190 nan 0.000 0.443 112 G N 5.884 114.787 108.800 0.172 0.000 2.601 112 G HA2 -0.285 3.676 3.960 0.001 0.000 0.306 112 G HA3 -0.285 3.676 3.960 0.001 0.000 0.306 112 G C 0.307 175.355 174.900 0.246 0.000 1.172 112 G CA 0.714 45.928 45.100 0.189 0.000 0.966 112 G HN 0.696 nan 8.290 nan 0.000 0.542 113 E N 0.604 120.875 120.200 0.117 0.000 2.734 113 E HA 0.423 4.773 4.350 0.001 0.000 0.211 113 E C 0.553 177.179 176.600 0.043 0.000 0.991 113 E CA -0.072 56.356 56.400 0.048 0.000 1.065 113 E CB 0.885 30.595 29.700 0.016 0.000 1.047 113 E HN 0.537 nan 8.360 nan 0.000 0.470 114 R N 0.573 121.117 120.500 0.074 0.000 2.686 114 R HA 0.717 5.057 4.340 0.001 0.000 0.283 114 R C -1.057 175.293 176.300 0.083 0.000 0.978 114 R CA -0.915 55.222 56.100 0.062 0.000 0.897 114 R CB 1.312 31.642 30.300 0.050 0.000 1.192 114 R HN 0.109 nan 8.270 nan 0.000 0.457 115 A N 2.547 125.412 122.820 0.074 0.000 2.491 115 A HA 0.537 4.857 4.320 0.001 0.000 0.261 115 A C -0.452 177.180 177.584 0.081 0.000 1.101 115 A CA 0.438 52.529 52.037 0.090 0.000 0.772 115 A CB 0.139 19.186 19.000 0.078 0.000 1.043 115 A HN 0.868 nan 8.150 nan 0.000 0.501 116 A N 3.196 126.074 122.820 0.096 0.000 2.533 116 A HA 0.808 5.128 4.320 0.001 0.000 0.293 116 A C -0.144 177.493 177.584 0.089 0.000 1.228 116 A CA -0.968 51.115 52.037 0.077 0.000 0.689 116 A CB 0.680 19.719 19.000 0.064 0.000 1.303 116 A HN 0.808 nan 8.150 nan 0.000 0.444 117 R N -0.168 120.370 120.500 0.063 0.000 2.641 117 R HA 0.475 4.816 4.340 0.001 0.000 0.269 117 R C -0.544 175.815 176.300 0.097 0.000 1.074 117 R CA -0.044 56.092 56.100 0.061 0.000 1.133 117 R CB 0.141 30.445 30.300 0.007 0.000 1.029 117 R HN 0.540 nan 8.270 nan 0.000 0.488 118 I N 4.606 125.262 120.570 0.144 0.000 2.598 118 I HA 0.064 4.235 4.170 0.001 0.000 0.284 118 I C -1.565 174.643 176.117 0.152 0.000 1.140 118 I CA -1.659 59.775 61.300 0.222 0.000 1.420 118 I CB 0.385 38.593 38.000 0.347 0.000 1.387 118 I HN 0.348 nan 8.210 nan 0.000 0.553 119 P HA -0.087 nan 4.420 nan 0.000 0.262 119 P C 0.392 177.758 177.300 0.111 0.000 1.182 119 P CA 0.186 63.331 63.100 0.076 0.000 0.761 119 P CB 0.883 32.608 31.700 0.041 0.000 0.795 120 E N 3.463 123.704 120.200 0.069 0.000 2.095 120 E HA -0.305 4.045 4.350 0.001 0.000 0.212 120 E C 1.552 178.233 176.600 0.136 0.000 1.044 120 E CA 2.525 58.977 56.400 0.086 0.000 0.857 120 E CB -0.527 29.195 29.700 0.036 0.000 0.764 120 E HN 0.622 nan 8.360 nan 0.000 0.462 121 D N 0.063 120.516 120.400 0.088 0.000 2.133 121 D HA -0.226 4.414 4.640 0.001 0.000 0.195 121 D C 2.190 178.549 176.300 0.099 0.000 0.997 121 D CA 1.697 55.743 54.000 0.077 0.000 0.840 121 D CB -0.569 40.257 40.800 0.043 0.000 0.947 121 D HN 0.427 nan 8.370 nan 0.000 0.452 122 I N -0.407 120.236 120.570 0.121 0.000 2.286 122 I HA -0.220 3.950 4.170 0.001 0.000 0.245 122 I C 2.632 178.848 176.117 0.165 0.000 1.104 122 I CA 0.800 62.190 61.300 0.150 0.000 1.397 122 I CB -0.436 37.680 38.000 0.193 0.000 1.072 122 I HN -0.041 nan 8.210 nan 0.000 0.417 123 Y N 2.057 122.402 120.300 0.074 0.000 2.070 123 Y HA -0.351 4.200 4.550 0.001 0.000 0.280 123 Y C 2.781 178.692 175.900 0.018 0.000 1.148 123 Y CA 1.930 60.056 58.100 0.043 0.000 1.125 123 Y CB -0.288 38.191 38.460 0.032 0.000 0.975 123 Y HN -0.066 nan 8.280 nan 0.000 0.492 124 R N 0.990 121.608 120.500 0.196 0.000 2.113 124 R HA -0.223 4.117 4.340 0.001 0.000 0.244 124 R C 2.324 178.611 176.300 -0.022 0.000 1.142 124 R CA 1.989 58.142 56.100 0.090 0.000 0.953 124 R CB -1.252 29.121 30.300 0.121 0.000 0.860 124 R HN 0.489 nan 8.270 nan 0.000 0.438 125 A N 0.088 122.912 122.820 0.007 0.000 1.940 125 A HA -0.114 4.207 4.320 0.001 0.000 0.219 125 A C 2.255 179.817 177.584 -0.037 0.000 1.176 125 A CA 1.661 53.698 52.037 -0.001 0.000 0.631 125 A CB -0.546 18.472 19.000 0.029 0.000 0.814 125 A HN 0.387 nan 8.150 nan 0.000 0.446 126 L N 0.208 121.372 121.223 -0.098 0.000 2.240 126 L HA -0.066 4.274 4.340 0.001 0.000 0.211 126 L C 2.436 179.132 176.870 -0.290 0.000 1.106 126 L CA 1.120 55.869 54.840 -0.150 0.000 0.793 126 L CB -0.253 41.690 42.059 -0.194 0.000 0.927 126 L HN 0.530 nan 8.230 nan 0.000 0.446 127 S N -0.743 114.732 115.700 -0.376 0.000 2.660 127 S HA -0.011 4.459 4.470 0.001 0.000 0.223 127 S C 1.337 175.907 174.600 -0.050 0.000 0.963 127 S CA 0.522 58.493 58.200 -0.382 0.000 0.932 127 S CB -0.225 62.738 63.200 -0.396 0.000 0.775 127 S HN 0.343 nan 8.310 nan 0.000 0.531 128 V N -3.201 116.730 119.914 0.029 0.000 3.473 128 V HA 0.486 4.607 4.120 0.001 0.000 0.253 128 V C 0.330 176.518 176.094 0.157 0.000 1.340 128 V CA -0.259 62.107 62.300 0.110 0.000 1.103 128 V CB -0.128 31.718 31.823 0.039 0.000 0.881 128 V HN 0.347 nan 8.190 nan 0.000 0.451 129 L N 5.453 126.768 121.223 0.153 0.000 2.353 129 L HA 0.674 5.014 4.340 0.001 0.000 0.269 129 L C -0.315 176.726 176.870 0.285 0.000 1.085 129 L CA 0.469 55.381 54.840 0.121 0.000 0.938 129 L CB -0.918 41.131 42.059 -0.016 0.000 1.312 129 L HN 0.812 nan 8.230 nan 0.000 0.429 130 H N 0.000 119.090 119.070 0.034 0.000 2.539 130 H HA 0.000 4.556 4.556 0.001 0.000 0.296 130 H CA 0.000 56.082 56.048 0.057 0.000 1.023 130 H CB 0.000 29.774 29.762 0.021 0.000 1.292 130 H HN 0.000 nan 8.280 nan 0.000 0.496