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 2xwq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRRGLVIVGH GSQLNHYREV MELHRKRIEE SGAFDEVKIA FAARKRRPMP DATA SEQUENCE DEAIREMNCD IIYVVPLFIS YGLHVTEDLP DLLGFPRGRG IKEGEFEGKK DATA SEQUENCE VVICEPIGED YFVTYAILNS VFRIG 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.632 32.600 0.052 0.000 1.302 2 R N 3.017 123.548 120.500 0.052 0.000 2.346 2 R HA 0.741 5.087 4.340 0.011 0.000 0.311 2 R C -0.796 175.562 176.300 0.096 0.000 0.983 2 R CA -0.813 55.327 56.100 0.067 0.000 0.880 2 R CB 2.002 32.337 30.300 0.059 0.000 1.100 2 R HN 0.926 nan 8.270 nan 0.000 0.453 3 R N 0.225 120.815 120.500 0.151 0.000 2.562 3 R HA 0.682 5.028 4.340 0.011 0.000 0.298 3 R C -0.440 176.063 176.300 0.339 0.000 0.961 3 R CA -0.853 55.398 56.100 0.252 0.000 0.881 3 R CB 1.842 32.355 30.300 0.355 0.000 1.159 3 R HN 0.642 nan 8.270 nan 0.000 0.450 4 G N 1.657 110.618 108.800 0.268 0.000 2.600 4 G HA2 0.603 4.569 3.960 0.011 0.000 0.303 4 G HA3 0.603 4.569 3.960 0.011 0.000 0.303 4 G C -1.798 173.086 174.900 -0.028 0.000 1.253 4 G CA -0.890 44.296 45.100 0.143 0.000 0.974 4 G HN 0.457 nan 8.290 nan 0.000 0.483 5 L N 0.500 121.556 121.223 -0.278 0.000 2.409 5 L HA 0.718 5.064 4.340 0.011 0.000 0.272 5 L C -1.026 175.682 176.870 -0.271 0.000 0.980 5 L CA -0.752 53.800 54.840 -0.480 0.000 0.826 5 L CB 2.206 43.626 42.059 -1.066 0.000 1.268 5 L HN 0.326 nan 8.230 nan 0.000 0.407 6 V N 6.237 126.027 119.914 -0.206 0.000 2.384 6 V HA 0.491 4.617 4.120 0.011 0.000 0.287 6 V C 0.124 176.114 176.094 -0.174 0.000 1.020 6 V CA -0.471 61.724 62.300 -0.174 0.000 0.850 6 V CB 1.480 33.208 31.823 -0.158 0.000 0.987 6 V HN 0.611 nan 8.190 nan 0.000 0.436 7 I N 5.115 125.577 120.570 -0.181 0.000 2.315 7 I HA 0.422 4.599 4.170 0.011 0.000 0.291 7 I C -0.504 175.491 176.117 -0.202 0.000 1.006 7 I CA -0.584 60.609 61.300 -0.179 0.000 1.265 7 I CB 1.513 39.403 38.000 -0.185 0.000 1.387 7 I HN 0.269 nan 8.210 nan 0.000 0.475 8 V N 5.828 125.654 119.914 -0.147 0.000 2.378 8 V HA 0.697 4.823 4.120 0.011 0.000 0.288 8 V C 0.530 176.580 176.094 -0.074 0.000 1.016 8 V CA -0.325 61.902 62.300 -0.121 0.000 0.840 8 V CB 1.219 33.044 31.823 0.003 0.000 0.994 8 V HN 0.950 nan 8.190 nan 0.000 0.431 9 G N 1.266 109.924 108.800 -0.237 0.000 3.013 9 G HA2 0.362 4.328 3.960 0.011 0.000 0.278 9 G HA3 0.362 4.328 3.960 0.011 0.000 0.278 9 G C 0.328 175.157 174.900 -0.118 0.000 1.353 9 G CA -0.238 44.724 45.100 -0.230 0.000 1.043 9 G HN 0.645 nan 8.290 nan 0.000 0.523 10 H N -0.326 118.479 119.070 -0.442 0.000 2.448 10 H HA 0.188 4.752 4.556 0.012 0.000 0.292 10 H C 1.377 176.473 175.328 -0.388 0.000 1.035 10 H CA 1.904 57.758 56.048 -0.323 0.000 1.349 10 H CB -0.024 29.496 29.762 -0.404 0.000 1.425 10 H HN 1.184 nan 8.280 nan 0.000 0.539 11 G N -0.204 108.036 108.800 -0.933 0.000 2.782 11 G HA2 -0.231 3.736 3.960 0.011 0.000 0.228 11 G HA3 -0.231 3.736 3.960 0.011 0.000 0.228 11 G C 0.278 174.900 174.900 -0.462 0.000 1.372 11 G CA 0.452 45.147 45.100 -0.675 0.000 0.862 11 G HN 0.562 nan 8.290 nan 0.000 0.547 12 S N -1.818 113.750 115.700 -0.221 0.000 3.916 12 S HA 0.208 4.684 4.470 0.011 0.000 0.231 12 S C 1.350 175.934 174.600 -0.027 0.000 1.161 12 S CA 1.553 59.733 58.200 -0.034 0.000 0.938 12 S CB -0.504 62.752 63.200 0.094 0.000 1.170 12 S HN 2.490 nan 8.310 nan 0.000 0.508 13 Q N -0.453 119.317 119.800 -0.051 0.000 6.783 13 Q HA -0.170 4.176 4.340 0.011 0.000 0.322 13 Q C -0.449 175.552 176.000 0.003 0.000 1.353 13 Q CA 0.945 56.727 55.803 -0.036 0.000 0.598 13 Q CB -2.077 26.645 28.738 -0.028 0.000 0.362 13 Q HN 0.482 nan 8.270 nan 0.000 0.906 14 L N 1.975 123.219 121.223 0.034 0.000 2.474 14 L HA 0.188 4.535 4.340 0.011 0.000 0.259 14 L C 1.394 178.311 176.870 0.080 0.000 1.232 14 L CA 0.412 55.286 54.840 0.058 0.000 0.821 14 L CB 0.098 42.205 42.059 0.079 0.000 1.108 14 L HN 0.242 nan 8.230 nan 0.000 0.495 15 N N -0.904 117.850 118.700 0.089 0.000 2.376 15 N HA -0.135 4.612 4.740 0.011 0.000 0.177 15 N C 1.464 177.069 175.510 0.158 0.000 1.024 15 N CA 0.576 53.685 53.050 0.099 0.000 0.893 15 N CB -0.177 38.353 38.487 0.072 0.000 0.980 15 N HN 0.543 nan 8.380 nan 0.000 0.439 16 H N -0.003 119.105 119.070 0.063 0.000 2.321 16 H HA -0.113 4.447 4.556 0.006 0.000 0.300 16 H C 1.761 177.135 175.328 0.076 0.000 1.087 16 H CA 1.617 57.693 56.048 0.047 0.000 1.319 16 H CB -0.539 29.238 29.762 0.024 0.000 1.379 16 H HN 0.171 nan 8.280 nan 0.000 0.501 17 Y N 1.293 121.555 120.300 -0.063 0.000 2.040 17 Y HA -0.322 4.238 4.550 0.016 0.000 0.275 17 Y C 2.987 178.872 175.900 -0.024 0.000 1.171 17 Y CA 2.539 60.589 58.100 -0.083 0.000 1.123 17 Y CB -0.470 38.008 38.460 0.029 0.000 0.963 17 Y HN 0.162 nan 8.280 nan 0.000 0.493 18 R N 0.321 121.026 120.500 0.342 0.000 2.127 18 R HA -0.189 4.158 4.340 0.011 0.000 0.238 18 R C 2.041 178.409 176.300 0.113 0.000 1.134 18 R CA 1.967 58.251 56.100 0.307 0.000 0.975 18 R CB -0.198 30.239 30.300 0.230 0.000 0.865 18 R HN 0.560 nan 8.270 nan 0.000 0.447 19 E N -0.544 119.675 120.200 0.031 0.000 2.150 19 E HA -0.130 4.226 4.350 0.011 0.000 0.193 19 E C 1.962 178.488 176.600 -0.123 0.000 0.985 19 E CA 1.173 57.564 56.400 -0.016 0.000 0.814 19 E CB 0.101 29.825 29.700 0.040 0.000 0.752 19 E HN 0.163 nan 8.360 nan 0.000 0.466 20 V N 1.679 121.433 119.914 -0.268 0.000 2.270 20 V HA -0.269 3.857 4.120 0.011 0.000 0.245 20 V C 2.381 178.351 176.094 -0.207 0.000 1.043 20 V CA 1.487 63.576 62.300 -0.352 0.000 1.014 20 V CB -0.400 31.103 31.823 -0.534 0.000 0.645 20 V HN 0.319 nan 8.190 nan 0.000 0.447 21 M N -0.461 119.060 119.600 -0.131 0.000 2.082 21 M HA -0.244 4.242 4.480 0.011 0.000 0.258 21 M C 2.235 178.514 176.300 -0.036 0.000 1.069 21 M CA 1.935 57.206 55.300 -0.050 0.000 1.102 21 M CB -1.117 31.458 32.600 -0.042 0.000 1.336 21 M HN 0.340 nan 8.290 nan 0.000 0.404 22 E N 0.714 120.893 120.200 -0.035 0.000 2.077 22 E HA -0.161 4.195 4.350 0.011 0.000 0.193 22 E C 1.851 178.414 176.600 -0.062 0.000 0.989 22 E CA 0.921 57.304 56.400 -0.030 0.000 0.800 22 E CB -0.385 29.310 29.700 -0.008 0.000 0.746 22 E HN 0.361 nan 8.360 nan 0.000 0.452 23 L N 0.360 121.507 121.223 -0.126 0.000 2.017 23 L HA -0.185 4.162 4.340 0.011 0.000 0.208 23 L C 2.059 178.824 176.870 -0.175 0.000 1.073 23 L CA 1.964 56.698 54.840 -0.177 0.000 0.745 23 L CB -0.719 41.171 42.059 -0.281 0.000 0.894 23 L HN 0.269 nan 8.230 nan 0.000 0.432 24 H N -0.080 118.932 119.070 -0.097 0.000 2.319 24 H HA -0.181 4.379 4.556 0.006 0.000 0.299 24 H C 2.391 177.668 175.328 -0.085 0.000 1.092 24 H CA 1.934 57.921 56.048 -0.101 0.000 1.302 24 H CB -0.261 29.420 29.762 -0.135 0.000 1.373 24 H HN 0.403 nan 8.280 nan 0.000 0.497 25 R N 1.388 121.907 120.500 0.032 0.000 2.096 25 R HA -0.153 4.193 4.340 0.011 0.000 0.235 25 R C 2.299 178.597 176.300 -0.003 0.000 1.127 25 R CA 1.847 57.942 56.100 -0.008 0.000 0.968 25 R CB 0.044 30.327 30.300 -0.029 0.000 0.861 25 R HN 0.157 nan 8.270 nan 0.000 0.440 26 K N 0.628 121.021 120.400 -0.011 0.000 2.025 26 K HA -0.104 4.222 4.320 0.011 0.000 0.207 26 K C 2.062 178.661 176.600 -0.003 0.000 1.049 26 K CA 1.540 57.821 56.287 -0.010 0.000 0.933 26 K CB -0.105 32.382 32.500 -0.022 0.000 0.714 26 K HN 0.116 nan 8.250 nan 0.000 0.438 27 R N 0.009 120.505 120.500 -0.007 0.000 2.091 27 R HA -0.059 4.287 4.340 0.011 0.000 0.238 27 R C 2.324 178.636 176.300 0.020 0.000 1.136 27 R CA 2.008 58.109 56.100 0.002 0.000 0.959 27 R CB -0.436 29.866 30.300 0.004 0.000 0.856 27 R HN 0.276 nan 8.270 nan 0.000 0.437 28 I N -0.078 120.512 120.570 0.033 0.000 2.500 28 I HA -0.148 4.028 4.170 0.011 0.000 0.252 28 I C 2.249 178.414 176.117 0.080 0.000 1.142 28 I CA 0.810 62.148 61.300 0.062 0.000 1.451 28 I CB -0.128 37.909 38.000 0.062 0.000 1.093 28 I HN 0.172 nan 8.210 nan 0.000 0.430 29 E N 1.250 121.480 120.200 0.049 0.000 2.049 29 E HA -0.280 4.076 4.350 0.011 0.000 0.198 29 E C 1.997 178.622 176.600 0.040 0.000 1.007 29 E CA 1.764 58.193 56.400 0.047 0.000 0.809 29 E CB 0.045 29.761 29.700 0.025 0.000 0.749 29 E HN 0.491 nan 8.360 nan 0.000 0.450 30 E N -0.075 120.140 120.200 0.025 0.000 2.153 30 E HA -0.179 4.178 4.350 0.011 0.000 0.194 30 E C 2.148 178.759 176.600 0.017 0.000 0.988 30 E CA 1.146 57.556 56.400 0.017 0.000 0.811 30 E CB -0.157 29.547 29.700 0.007 0.000 0.746 30 E HN 0.266 nan 8.360 nan 0.000 0.466 31 S N 0.314 116.029 115.700 0.024 0.000 2.419 31 S HA -0.100 4.376 4.470 0.011 0.000 0.235 31 S C 1.924 176.527 174.600 0.006 0.000 1.019 31 S CA 0.914 59.122 58.200 0.014 0.000 0.982 31 S CB -0.570 62.646 63.200 0.025 0.000 0.789 31 S HN 0.450 nan 8.310 nan 0.000 0.490 32 G N 0.773 109.585 108.800 0.021 0.000 2.175 32 G HA2 -0.277 3.689 3.960 0.011 0.000 0.265 32 G HA3 -0.277 3.689 3.960 0.011 0.000 0.265 32 G C 0.982 175.865 174.900 -0.028 0.000 0.979 32 G CA 0.570 45.675 45.100 0.009 0.000 0.663 32 G HN 1.335 nan 8.290 nan 0.000 0.533 33 A N -1.113 121.680 122.820 -0.044 0.000 1.972 33 A HA 0.491 4.817 4.320 0.011 0.000 0.219 33 A C 0.903 178.209 177.584 -0.463 0.000 1.169 33 A CA 1.291 53.185 52.037 -0.238 0.000 0.635 33 A CB -0.089 18.766 19.000 -0.242 0.000 0.810 33 A HN 0.670 nan 8.150 nan 0.000 0.446 34 F N -1.271 118.682 119.950 0.006 0.000 2.556 34 F HA 0.360 4.892 4.527 0.009 0.000 0.327 34 F C 0.848 176.662 175.800 0.023 0.000 1.059 34 F CA -0.968 57.047 58.000 0.025 0.000 0.953 34 F CB 1.082 40.102 39.000 0.034 0.000 1.227 34 F HN -0.021 nan 8.300 nan 0.000 0.478 35 D N 0.217 120.744 120.400 0.213 0.000 2.183 35 D HA -0.032 4.615 4.640 0.011 0.000 0.203 35 D C -0.082 176.289 176.300 0.118 0.000 0.969 35 D CA 1.365 55.441 54.000 0.127 0.000 0.842 35 D CB 0.359 41.218 40.800 0.098 0.000 0.957 35 D HN 0.562 nan 8.370 nan 0.000 0.484 36 E N -0.290 119.993 120.200 0.139 0.000 2.343 36 E HA 0.443 4.800 4.350 0.011 0.000 0.278 36 E C -1.363 175.262 176.600 0.041 0.000 0.910 36 E CA -0.565 55.880 56.400 0.074 0.000 0.757 36 E CB 3.442 33.169 29.700 0.045 0.000 1.218 36 E HN -0.267 nan 8.360 nan 0.000 0.435 37 V N 2.295 122.211 119.914 0.003 0.000 2.638 37 V HA 0.507 4.634 4.120 0.011 0.000 0.306 37 V C -0.462 175.598 176.094 -0.057 0.000 1.052 37 V CA -0.785 61.479 62.300 -0.060 0.000 0.885 37 V CB 1.896 33.691 31.823 -0.047 0.000 0.999 37 V HN 0.569 nan 8.190 nan 0.000 0.424 38 K N 3.714 124.062 120.400 -0.086 0.000 2.480 38 K HA 0.762 5.089 4.320 0.011 0.000 0.258 38 K C -1.169 175.367 176.600 -0.106 0.000 0.990 38 K CA -0.841 55.403 56.287 -0.073 0.000 0.857 38 K CB 3.113 35.578 32.500 -0.058 0.000 1.384 38 K HN 0.768 nan 8.250 nan 0.000 0.446 39 I N -1.918 118.591 120.570 -0.102 0.000 2.797 39 I HA 0.910 5.086 4.170 0.011 0.000 0.307 39 I C -0.885 175.122 176.117 -0.183 0.000 1.033 39 I CA -0.565 60.635 61.300 -0.167 0.000 1.071 39 I CB 2.227 40.128 38.000 -0.165 0.000 1.255 39 I HN 0.675 nan 8.210 nan 0.000 0.445 40 A N 3.236 125.860 122.820 -0.326 0.000 2.557 40 A HA 0.864 5.191 4.320 0.011 0.000 0.292 40 A C -1.837 175.391 177.584 -0.593 0.000 1.139 40 A CA -0.563 51.323 52.037 -0.252 0.000 0.665 40 A CB 1.228 20.162 19.000 -0.110 0.000 1.285 40 A HN 0.673 nan 8.150 nan 0.000 0.433 41 F N -0.729 119.209 119.950 -0.021 0.000 2.577 41 F HA 0.771 5.304 4.527 0.009 0.000 0.318 41 F C 0.622 176.421 175.800 -0.002 0.000 1.065 41 F CA -0.079 57.906 58.000 -0.025 0.000 0.929 41 F CB 2.355 41.302 39.000 -0.087 0.000 1.237 41 F HN 0.864 nan 8.300 nan 0.000 0.468 42 A N 0.983 123.936 122.820 0.222 0.000 2.313 42 A HA 0.885 5.211 4.320 0.011 0.000 0.323 42 A C 0.502 178.172 177.584 0.144 0.000 1.133 42 A CA -0.061 52.073 52.037 0.162 0.000 0.847 42 A CB 0.730 19.825 19.000 0.158 0.000 1.308 42 A HN 1.798 nan 8.150 nan 0.000 0.475 43 A N 0.535 123.435 122.820 0.133 0.000 5.213 43 A HA -0.351 3.975 4.320 0.011 0.000 0.347 43 A C 2.079 179.680 177.584 0.028 0.000 1.682 43 A CA 2.744 54.834 52.037 0.088 0.000 0.701 43 A CB -1.741 17.354 19.000 0.159 0.000 1.474 43 A HN 1.315 nan 8.150 nan 0.000 0.405 44 R N -0.016 120.480 120.500 -0.007 0.000 2.290 44 R HA -0.245 4.102 4.340 0.011 0.000 0.232 44 R C 1.359 177.644 176.300 -0.025 0.000 1.110 44 R CA 2.252 58.334 56.100 -0.030 0.000 0.871 44 R CB -0.634 29.621 30.300 -0.075 0.000 0.964 44 R HN 1.130 nan 8.270 nan 0.000 0.410 45 K N -0.933 119.445 120.400 -0.037 0.000 2.658 45 K HA 0.031 4.358 4.320 0.011 0.000 0.087 45 K C -0.731 175.838 176.600 -0.052 0.000 1.314 45 K CA 0.078 56.350 56.287 -0.025 0.000 0.854 45 K CB -0.121 32.365 32.500 -0.022 0.000 2.283 45 K HN 0.159 nan 8.250 nan 0.000 0.457 46 R N 1.156 121.599 120.500 -0.096 0.000 2.756 46 R HA 0.159 4.505 4.340 0.011 0.000 0.264 46 R C 0.217 176.482 176.300 -0.058 0.000 1.026 46 R CA 0.304 56.289 56.100 -0.192 0.000 1.121 46 R CB 0.456 30.488 30.300 -0.447 0.000 0.999 46 R HN 0.015 nan 8.270 nan 0.000 0.449 47 R N 1.972 122.430 120.500 -0.070 0.000 2.807 47 R HA 0.435 4.782 4.340 0.011 0.000 0.276 47 R C -2.359 174.036 176.300 0.158 0.000 0.979 47 R CA -2.179 53.953 56.100 0.055 0.000 0.928 47 R CB 1.073 31.380 30.300 0.011 0.000 1.191 47 R HN 0.508 nan 8.270 nan 0.000 0.471 48 P HA 0.233 nan 4.420 nan 0.000 0.274 48 P C -0.385 176.994 177.300 0.132 0.000 1.246 48 P CA -0.316 62.852 63.100 0.113 0.000 0.795 48 P CB 0.729 32.469 31.700 0.067 0.000 1.006 49 M N 1.748 121.388 119.600 0.067 0.000 2.359 49 M HA 0.216 4.703 4.480 0.011 0.000 0.322 49 M C -1.383 174.906 176.300 -0.019 0.000 1.166 49 M CA -2.013 53.312 55.300 0.041 0.000 1.067 49 M CB 1.052 33.670 32.600 0.030 0.000 1.523 49 M HN 0.195 nan 8.290 nan 0.000 0.467 50 P HA -0.248 nan 4.420 nan 0.000 0.216 50 P C 0.708 177.871 177.300 -0.228 0.000 1.154 50 P CA 1.578 64.587 63.100 -0.152 0.000 0.865 50 P CB -0.237 31.353 31.700 -0.183 0.000 0.789 51 D N -0.199 120.071 120.400 -0.217 0.000 2.144 51 D HA -0.189 4.458 4.640 0.011 0.000 0.200 51 D C 1.524 177.786 176.300 -0.063 0.000 0.978 51 D CA 1.131 54.975 54.000 -0.260 0.000 0.833 51 D CB -0.561 40.230 40.800 -0.015 0.000 0.961 51 D HN 0.210 nan 8.370 nan 0.000 0.470 52 E N 0.948 121.140 120.200 -0.014 0.000 2.058 52 E HA -0.131 4.225 4.350 0.011 0.000 0.194 52 E C 2.358 178.954 176.600 -0.007 0.000 0.997 52 E CA 1.510 57.918 56.400 0.014 0.000 0.801 52 E CB -0.192 29.522 29.700 0.023 0.000 0.746 52 E HN 0.432 nan 8.360 nan 0.000 0.450 53 A N 1.062 123.858 122.820 -0.039 0.000 1.877 53 A HA -0.200 4.127 4.320 0.011 0.000 0.216 53 A C 2.211 179.760 177.584 -0.058 0.000 1.186 53 A CA 1.258 53.266 52.037 -0.048 0.000 0.620 53 A CB -0.698 18.259 19.000 -0.073 0.000 0.822 53 A HN 0.166 nan 8.150 nan 0.000 0.443 54 I N -1.042 119.463 120.570 -0.108 0.000 2.127 54 I HA -0.303 3.873 4.170 0.011 0.000 0.241 54 I C 2.739 178.860 176.117 0.008 0.000 1.075 54 I CA 1.942 63.181 61.300 -0.102 0.000 1.334 54 I CB -0.403 37.432 38.000 -0.275 0.000 1.040 54 I HN 0.388 nan 8.210 nan 0.000 0.405 55 R N 1.130 121.663 120.500 0.054 0.000 2.117 55 R HA -0.205 4.141 4.340 0.011 0.000 0.243 55 R C 2.036 178.371 176.300 0.058 0.000 1.143 55 R CA 1.635 57.796 56.100 0.103 0.000 0.968 55 R CB -0.101 30.271 30.300 0.120 0.000 0.863 55 R HN 0.434 nan 8.270 nan 0.000 0.444 56 E N -0.252 119.968 120.200 0.033 0.000 2.274 56 E HA -0.085 4.272 4.350 0.011 0.000 0.194 56 E C 0.163 176.776 176.600 0.022 0.000 0.996 56 E CA 0.505 56.920 56.400 0.025 0.000 0.840 56 E CB 0.076 29.785 29.700 0.015 0.000 0.772 56 E HN 0.398 nan 8.360 nan 0.000 0.491 57 M N 1.562 121.173 119.600 0.019 0.000 2.188 57 M HA 0.183 4.670 4.480 0.011 0.000 0.357 57 M C -0.529 175.789 176.300 0.030 0.000 1.204 57 M CA -0.467 54.844 55.300 0.019 0.000 1.095 57 M CB 0.994 33.596 32.600 0.005 0.000 1.604 57 M HN -0.262 nan 8.290 nan 0.000 0.464 58 N N 3.154 121.873 118.700 0.031 0.000 2.949 58 N HA 0.365 5.112 4.740 0.011 0.000 0.243 58 N C -1.527 174.006 175.510 0.038 0.000 1.113 58 N CA -0.169 52.902 53.050 0.034 0.000 0.980 58 N CB 0.423 38.928 38.487 0.031 0.000 1.256 58 N HN 0.539 nan 8.380 nan 0.000 0.508 59 C N -0.529 118.795 119.300 0.039 0.000 2.898 59 C HA 0.392 4.859 4.460 0.011 0.000 0.304 59 C C 1.068 176.079 174.990 0.035 0.000 1.237 59 C CA -0.848 58.196 59.018 0.043 0.000 1.529 59 C CB 2.492 30.266 27.740 0.056 0.000 2.021 59 C HN 0.549 nan 8.230 nan 0.000 0.474 60 D N 0.375 120.795 120.400 0.033 0.000 2.249 60 D HA 0.102 4.749 4.640 0.011 0.000 0.205 60 D C 0.160 176.463 176.300 0.005 0.000 0.962 60 D CA 1.150 55.165 54.000 0.025 0.000 0.860 60 D CB 0.589 41.406 40.800 0.027 0.000 0.955 60 D HN 0.581 nan 8.370 nan 0.000 0.505 61 I N 0.322 120.884 120.570 -0.013 0.000 2.569 61 I HA 0.327 4.504 4.170 0.011 0.000 0.290 61 I C -1.754 174.277 176.117 -0.145 0.000 1.088 61 I CA -0.763 60.474 61.300 -0.104 0.000 1.047 61 I CB 1.859 39.777 38.000 -0.138 0.000 1.237 61 I HN -0.325 nan 8.210 nan 0.000 0.421 62 I N 7.765 128.201 120.570 -0.223 0.000 2.447 62 I HA 0.323 4.500 4.170 0.011 0.000 0.287 62 I C -1.310 174.629 176.117 -0.296 0.000 1.023 62 I CA -0.342 60.849 61.300 -0.182 0.000 1.083 62 I CB 1.577 39.515 38.000 -0.104 0.000 1.245 62 I HN 0.383 nan 8.210 nan 0.000 0.434 63 Y N 5.344 125.624 120.300 -0.033 0.000 2.327 63 Y HA 0.453 5.010 4.550 0.012 0.000 0.336 63 Y C 0.137 175.959 175.900 -0.129 0.000 1.035 63 Y CA -0.714 57.355 58.100 -0.051 0.000 1.165 63 Y CB 1.185 39.636 38.460 -0.014 0.000 1.181 63 Y HN 0.187 nan 8.280 nan 0.000 0.494 64 V N 5.615 125.530 119.914 0.001 0.000 2.311 64 V HA 0.263 4.389 4.120 0.011 0.000 0.275 64 V C -0.372 175.701 176.094 -0.035 0.000 1.022 64 V CA -0.812 61.442 62.300 -0.076 0.000 0.830 64 V CB 0.981 32.710 31.823 -0.157 0.000 1.012 64 V HN 0.502 nan 8.190 nan 0.000 0.452 65 V N 8.513 128.396 119.914 -0.052 0.000 2.383 65 V HA 0.347 4.474 4.120 0.011 0.000 0.275 65 V C -2.270 173.815 176.094 -0.016 0.000 1.036 65 V CA -1.999 60.281 62.300 -0.034 0.000 0.889 65 V CB 1.859 33.639 31.823 -0.072 0.000 0.985 65 V HN 0.700 nan 8.190 nan 0.000 0.459 66 P HA 0.149 nan 4.420 nan 0.000 0.280 66 P C -0.188 177.204 177.300 0.154 0.000 1.300 66 P CA -0.385 62.833 63.100 0.196 0.000 0.785 66 P CB 0.607 32.440 31.700 0.221 0.000 0.874 67 L N 5.481 126.708 121.223 0.008 0.000 2.544 67 L HA 0.263 4.609 4.340 0.011 0.000 0.240 67 L C -1.084 175.569 176.870 -0.362 0.000 1.421 67 L CA 0.515 55.241 54.840 -0.189 0.000 1.206 67 L CB -1.890 40.006 42.059 -0.272 0.000 1.463 67 L HN 0.122 nan 8.230 nan 0.000 0.437 68 F N 0.190 120.111 119.950 -0.049 0.000 2.611 68 F HA 0.395 4.931 4.527 0.014 0.000 0.324 68 F C 1.151 176.909 175.800 -0.070 0.000 1.061 68 F CA -0.955 57.025 58.000 -0.034 0.000 0.954 68 F CB 1.057 40.049 39.000 -0.015 0.000 1.301 68 F HN -0.182 nan 8.300 nan 0.000 0.482 69 I N -0.083 120.580 120.570 0.156 0.000 2.406 69 I HA -0.022 4.155 4.170 0.011 0.000 0.249 69 I C 0.892 177.011 176.117 0.004 0.000 1.122 69 I CA 0.988 62.316 61.300 0.048 0.000 1.431 69 I CB -1.126 36.898 38.000 0.040 0.000 1.087 69 I HN 0.537 nan 8.210 nan 0.000 0.424 70 S N -1.600 114.119 115.700 0.032 0.000 2.685 70 S HA 0.416 4.892 4.470 0.011 0.000 0.282 70 S C -0.833 173.721 174.600 -0.077 0.000 1.159 70 S CA -0.623 57.552 58.200 -0.042 0.000 0.833 70 S CB 1.240 64.463 63.200 0.039 0.000 1.151 70 S HN 0.013 nan 8.310 nan 0.000 0.485 71 Y N 1.831 122.143 120.300 0.020 0.000 2.724 71 Y HA 0.446 5.004 4.550 0.014 0.000 0.354 71 Y C 1.334 177.225 175.900 -0.014 0.000 1.270 71 Y CA 0.142 58.238 58.100 -0.007 0.000 1.902 71 Y CB -0.543 37.917 38.460 -0.001 0.000 1.981 71 Y HN 0.924 nan 8.280 nan 0.000 0.428 72 G N -0.061 108.800 108.800 0.102 0.000 2.630 72 G HA2 0.235 4.202 3.960 0.011 0.000 0.223 72 G HA3 0.235 4.202 3.960 0.011 0.000 0.223 72 G C 0.904 175.807 174.900 0.005 0.000 1.434 72 G CA -0.559 44.579 45.100 0.064 0.000 1.057 72 G HN 0.441 nan 8.290 nan 0.000 0.570 73 L N -1.263 119.934 121.223 -0.043 0.000 2.179 73 L HA 0.050 4.396 4.340 0.011 0.000 0.208 73 L C 2.654 179.402 176.870 -0.204 0.000 1.096 73 L CA 0.885 55.646 54.840 -0.131 0.000 0.779 73 L CB -0.429 41.517 42.059 -0.189 0.000 0.922 73 L HN 0.493 nan 8.230 nan 0.000 0.443 74 H N -1.150 117.824 119.070 -0.161 0.000 2.357 74 H HA -0.114 4.450 4.556 0.012 0.000 0.301 74 H C 2.211 177.301 175.328 -0.396 0.000 1.082 74 H CA 1.512 57.387 56.048 -0.287 0.000 1.342 74 H CB -0.004 29.505 29.762 -0.421 0.000 1.389 74 H HN 0.017 nan 8.280 nan 0.000 0.511 75 V N 0.043 119.770 119.914 -0.311 0.000 2.649 75 V HA -0.146 3.981 4.120 0.011 0.000 0.248 75 V C 2.386 178.463 176.094 -0.029 0.000 1.054 75 V CA 1.880 64.042 62.300 -0.231 0.000 1.073 75 V CB -0.314 31.396 31.823 -0.188 0.000 0.699 75 V HN 0.690 nan 8.190 nan 0.000 0.463 76 T N -2.619 111.934 114.554 -0.003 0.000 3.044 76 T HA 0.010 4.367 4.350 0.011 0.000 0.255 76 T C 1.528 176.219 174.700 -0.016 0.000 1.073 76 T CA 1.168 63.277 62.100 0.015 0.000 1.125 76 T CB 0.438 69.314 68.868 0.014 0.000 0.908 76 T HN 0.582 nan 8.240 nan 0.000 0.480 77 E N 0.615 120.788 120.200 -0.045 0.000 2.290 77 E HA -0.026 4.331 4.350 0.011 0.000 0.195 77 E C 1.407 177.982 176.600 -0.042 0.000 0.938 77 E CA 0.168 56.541 56.400 -0.044 0.000 1.018 77 E CB 0.247 29.909 29.700 -0.064 0.000 1.042 77 E HN 0.247 nan 8.360 nan 0.000 0.483 78 D N 1.342 121.701 120.400 -0.068 0.000 2.104 78 D HA -0.166 4.481 4.640 0.011 0.000 0.194 78 D C 2.104 178.391 176.300 -0.022 0.000 0.994 78 D CA 1.017 54.993 54.000 -0.039 0.000 0.830 78 D CB -0.062 40.722 40.800 -0.027 0.000 0.959 78 D HN 0.185 nan 8.370 nan 0.000 0.452 79 L N 1.263 122.460 121.223 -0.044 0.000 2.027 79 L HA -0.007 4.339 4.340 0.011 0.000 0.206 79 L C -1.028 175.805 176.870 -0.061 0.000 1.074 79 L CA 1.789 56.596 54.840 -0.056 0.000 0.745 79 L CB -1.508 40.505 42.059 -0.077 0.000 0.898 79 L HN -0.100 nan 8.230 nan 0.000 0.433 80 P HA -0.147 nan 4.420 nan 0.000 0.213 80 P C 1.010 178.352 177.300 0.071 0.000 1.170 80 P CA 1.776 64.899 63.100 0.038 0.000 0.902 80 P CB -0.085 31.657 31.700 0.069 0.000 0.789 81 D N -0.890 119.539 120.400 0.048 0.000 2.170 81 D HA -0.165 4.481 4.640 0.011 0.000 0.193 81 D C 1.727 178.066 176.300 0.064 0.000 1.004 81 D CA 1.121 55.155 54.000 0.056 0.000 0.860 81 D CB -0.872 39.946 40.800 0.029 0.000 0.931 81 D HN 0.022 nan 8.370 nan 0.000 0.448 82 L N -0.273 120.967 121.223 0.029 0.000 2.456 82 L HA 0.011 4.357 4.340 0.011 0.000 0.224 82 L C 1.792 178.680 176.870 0.030 0.000 1.148 82 L CA 1.008 55.861 54.840 0.021 0.000 0.825 82 L CB -0.387 41.664 42.059 -0.013 0.000 0.937 82 L HN 0.093 nan 8.230 nan 0.000 0.450 83 L N -1.806 119.442 121.223 0.041 0.000 2.906 83 L HA 0.317 4.663 4.340 0.011 0.000 0.255 83 L C 1.185 178.333 176.870 0.462 0.000 1.166 83 L CA 0.304 55.213 54.840 0.115 0.000 0.977 83 L CB 0.200 42.082 42.059 -0.295 0.000 1.313 83 L HN 0.307 nan 8.230 nan 0.000 0.549 84 G N 0.361 109.365 108.800 0.341 0.000 2.198 84 G HA2 -0.311 3.656 3.960 0.011 0.000 0.260 84 G HA3 -0.311 3.656 3.960 0.011 0.000 0.260 84 G C -0.098 175.008 174.900 0.342 0.000 1.025 84 G CA 0.040 45.321 45.100 0.302 0.000 0.769 84 G HN 0.137 nan 8.290 nan 0.000 0.507 85 F N 0.018 120.004 119.950 0.060 0.000 2.440 85 F HA 0.588 5.122 4.527 0.012 0.000 0.328 85 F C -1.644 174.170 175.800 0.023 0.000 1.070 85 F CA -2.919 55.106 58.000 0.042 0.000 1.011 85 F CB 1.055 40.079 39.000 0.040 0.000 1.226 85 F HN -0.173 nan 8.300 nan 0.000 0.491 86 P HA 0.126 nan 4.420 nan 0.000 0.267 86 P C -0.719 176.630 177.300 0.081 0.000 1.205 86 P CA -0.057 63.087 63.100 0.073 0.000 0.765 86 P CB 0.343 32.061 31.700 0.030 0.000 0.828 87 R N 2.237 122.764 120.500 0.046 0.000 2.590 87 R HA 0.528 4.874 4.340 0.011 0.000 0.274 87 R C 1.005 177.305 176.300 0.000 0.000 1.061 87 R CA 0.566 56.681 56.100 0.024 0.000 1.081 87 R CB 0.013 30.317 30.300 0.007 0.000 0.984 87 R HN 0.800 nan 8.270 nan 0.000 0.448 88 G N 1.206 109.997 108.800 -0.016 0.000 2.302 88 G HA2 -0.065 3.901 3.960 0.011 0.000 0.276 88 G HA3 -0.065 3.901 3.960 0.011 0.000 0.276 88 G C -1.143 173.677 174.900 -0.134 0.000 1.316 88 G CA -1.012 44.048 45.100 -0.067 0.000 0.988 88 G HN 0.479 nan 8.290 nan 0.000 0.479 89 R N -0.239 120.085 120.500 -0.293 0.000 2.546 89 R HA 0.630 4.976 4.340 0.011 0.000 0.266 89 R C 0.584 176.616 176.300 -0.446 0.000 1.086 89 R CA 0.596 56.253 56.100 -0.738 0.000 1.160 89 R CB 0.879 30.677 30.300 -0.836 0.000 1.138 89 R HN 2.326 nan 8.270 nan 0.000 0.567 90 G N 0.649 109.178 108.800 -0.451 0.000 2.629 90 G HA2 -0.165 3.802 3.960 0.011 0.000 0.686 90 G HA3 -0.165 3.802 3.960 0.011 0.000 0.686 90 G C -0.481 174.500 174.900 0.135 0.000 1.232 90 G CA -1.061 44.023 45.100 -0.026 0.000 0.803 90 G HN 0.478 nan 8.290 nan 0.000 0.638 91 I N 0.861 121.524 120.570 0.156 0.000 2.710 91 I HA 0.217 4.394 4.170 0.011 0.000 0.286 91 I C 0.851 177.055 176.117 0.146 0.000 1.181 91 I CA 0.677 62.071 61.300 0.157 0.000 1.430 91 I CB 0.557 38.645 38.000 0.146 0.000 1.367 91 I HN 0.365 nan 8.210 nan 0.000 0.577 92 K N 6.544 127.056 120.400 0.187 0.000 2.463 92 K HA 0.475 4.801 4.320 0.011 0.000 0.255 92 K C -1.108 175.692 176.600 0.333 0.000 0.942 92 K CA -0.687 55.751 56.287 0.253 0.000 0.814 92 K CB 1.844 34.568 32.500 0.373 0.000 1.122 92 K HN 0.476 nan 8.250 nan 0.000 0.425 93 E N 1.138 121.470 120.200 0.221 0.000 2.195 93 E HA 0.670 5.026 4.350 0.011 0.000 0.271 93 E C -0.221 176.418 176.600 0.066 0.000 0.923 93 E CA -1.085 55.437 56.400 0.204 0.000 0.790 93 E CB 2.121 31.885 29.700 0.106 0.000 1.155 93 E HN 0.724 nan 8.360 nan 0.000 0.402 94 G N 1.377 110.236 108.800 0.100 0.000 2.506 94 G HA2 0.163 4.129 3.960 0.011 0.000 0.292 94 G HA3 0.163 4.129 3.960 0.011 0.000 0.292 94 G C -1.406 173.539 174.900 0.075 0.000 1.425 94 G CA -0.807 44.217 45.100 -0.128 0.000 0.788 94 G HN 0.386 nan 8.290 nan 0.000 0.490 95 E N -0.139 120.069 120.200 0.012 0.000 2.194 95 E HA 0.399 4.756 4.350 0.011 0.000 0.284 95 E C -1.503 175.204 176.600 0.179 0.000 1.035 95 E CA -0.314 56.139 56.400 0.089 0.000 0.836 95 E CB 1.919 31.626 29.700 0.013 0.000 1.070 95 E HN 0.252 nan 8.360 nan 0.000 0.401 96 F N 2.461 122.471 119.950 0.100 0.000 2.445 96 F HA 0.157 4.691 4.527 0.012 0.000 0.348 96 F C 0.107 175.938 175.800 0.052 0.000 1.125 96 F CA -0.534 57.527 58.000 0.101 0.000 0.983 96 F CB 0.711 39.798 39.000 0.145 0.000 1.198 96 F HN 0.556 nan 8.300 nan 0.000 0.436 97 E N 3.917 123.999 120.200 -0.196 0.000 2.389 97 E HA -0.235 4.122 4.350 0.011 0.000 0.243 97 E C 1.009 177.619 176.600 0.017 0.000 1.154 97 E CA 0.850 57.197 56.400 -0.088 0.000 0.723 97 E CB -1.269 28.439 29.700 0.012 0.000 1.261 97 E HN 1.263 nan 8.360 nan 0.000 0.390 98 G N -0.085 108.721 108.800 0.010 0.000 2.162 98 G HA2 -0.356 3.610 3.960 0.011 0.000 0.260 98 G HA3 -0.356 3.610 3.960 0.011 0.000 0.260 98 G C 0.042 174.972 174.900 0.051 0.000 0.976 98 G CA 0.829 45.943 45.100 0.023 0.000 0.655 98 G HN 0.250 nan 8.290 nan 0.000 0.533 99 K N -0.009 120.447 120.400 0.092 0.000 2.270 99 K HA 0.464 4.791 4.320 0.011 0.000 0.255 99 K C -0.027 176.633 176.600 0.099 0.000 0.936 99 K CA -0.951 55.391 56.287 0.091 0.000 0.809 99 K CB 2.096 34.661 32.500 0.107 0.000 1.131 99 K HN 0.106 nan 8.250 nan 0.000 0.427 100 K N 2.177 122.607 120.400 0.050 0.000 2.412 100 K HA 0.092 4.418 4.320 0.011 0.000 0.284 100 K C -0.888 175.720 176.600 0.014 0.000 1.046 100 K CA -0.097 56.211 56.287 0.035 0.000 0.999 100 K CB 0.408 32.903 32.500 -0.008 0.000 0.941 100 K HN 0.275 nan 8.250 nan 0.000 0.474 101 V N 5.477 125.452 119.914 0.102 0.000 2.409 101 V HA 0.275 4.401 4.120 0.011 0.000 0.291 101 V C -0.646 175.514 176.094 0.110 0.000 1.020 101 V CA -0.956 61.390 62.300 0.076 0.000 0.848 101 V CB 1.730 33.636 31.823 0.138 0.000 0.990 101 V HN 0.454 nan 8.190 nan 0.000 0.430 102 V N 6.450 126.347 119.914 -0.028 0.000 2.357 102 V HA 0.463 4.590 4.120 0.011 0.000 0.284 102 V C -0.020 176.103 176.094 0.048 0.000 1.018 102 V CA -0.417 61.925 62.300 0.071 0.000 0.841 102 V CB 1.672 33.556 31.823 0.101 0.000 0.991 102 V HN 0.691 nan 8.190 nan 0.000 0.437 103 I N 4.532 125.122 120.570 0.033 0.000 2.322 103 I HA 0.245 4.421 4.170 0.011 0.000 0.292 103 I C 0.504 176.671 176.117 0.083 0.000 1.060 103 I CA 0.056 61.343 61.300 -0.022 0.000 1.309 103 I CB 0.562 38.492 38.000 -0.116 0.000 1.415 103 I HN 0.576 nan 8.210 nan 0.000 0.492 104 C N 4.954 124.307 119.300 0.089 0.000 2.480 104 C HA 0.176 4.643 4.460 0.011 0.000 0.344 104 C C 0.959 176.007 174.990 0.097 0.000 1.380 104 C CA -0.688 58.397 59.018 0.111 0.000 2.386 104 C CB 0.119 27.918 27.740 0.099 0.000 2.210 104 C HN 0.635 nan 8.230 nan 0.000 0.640 105 E N 2.102 122.356 120.200 0.091 0.000 2.390 105 E HA 0.172 4.528 4.350 0.011 0.000 0.261 105 E C -2.034 174.526 176.600 -0.066 0.000 1.076 105 E CA -0.722 55.703 56.400 0.042 0.000 0.905 105 E CB 0.095 29.830 29.700 0.058 0.000 0.984 105 E HN 0.475 nan 8.360 nan 0.000 0.427 106 P HA -0.050 nan 4.420 nan 0.000 0.271 106 P C 0.667 177.902 177.300 -0.109 0.000 1.233 106 P CA 0.324 63.337 63.100 -0.146 0.000 0.789 106 P CB 0.442 31.991 31.700 -0.252 0.000 0.951 107 I N -2.563 117.975 120.570 -0.053 0.000 3.419 107 I HA 0.127 4.303 4.170 0.011 0.000 0.286 107 I C 2.037 178.132 176.117 -0.036 0.000 1.268 107 I CA 0.703 61.980 61.300 -0.039 0.000 1.414 107 I CB -1.061 36.910 38.000 -0.048 0.000 1.074 107 I HN 0.282 nan 8.210 nan 0.000 0.457 108 G N 1.778 110.543 108.800 -0.057 0.000 2.513 108 G HA2 -0.279 3.688 3.960 0.011 0.000 0.219 108 G HA3 -0.279 3.688 3.960 0.011 0.000 0.219 108 G C 1.482 176.346 174.900 -0.060 0.000 1.160 108 G CA 1.135 46.204 45.100 -0.051 0.000 0.767 108 G HN 0.585 nan 8.290 nan 0.000 0.571 109 E N 0.378 120.535 120.200 -0.072 0.000 2.418 109 E HA -0.020 4.336 4.350 0.011 0.000 0.197 109 E C 0.422 176.950 176.600 -0.120 0.000 1.026 109 E CA -0.249 56.095 56.400 -0.092 0.000 0.862 109 E CB 0.095 29.755 29.700 -0.065 0.000 0.799 109 E HN 0.357 nan 8.360 nan 0.000 0.518 110 D N -0.520 119.854 120.400 -0.043 0.000 2.455 110 D HA -0.086 4.560 4.640 0.011 0.000 0.241 110 D C 0.509 176.801 176.300 -0.013 0.000 1.138 110 D CA 0.220 54.234 54.000 0.025 0.000 0.877 110 D CB 0.602 41.490 40.800 0.147 0.000 1.187 110 D HN 0.050 nan 8.370 nan 0.000 0.451 111 Y N 2.680 122.973 120.300 -0.011 0.000 2.228 111 Y HA -0.281 4.274 4.550 0.007 0.000 0.285 111 Y C 1.986 177.897 175.900 0.018 0.000 1.178 111 Y CA 1.120 59.197 58.100 -0.038 0.000 1.202 111 Y CB -0.308 38.086 38.460 -0.111 0.000 0.974 111 Y HN 0.475 nan 8.280 nan 0.000 0.527 112 F N -1.442 118.644 119.950 0.227 0.000 2.202 112 F HA -0.227 4.302 4.527 0.002 0.000 0.301 112 F C 2.248 178.120 175.800 0.120 0.000 1.082 112 F CA 1.120 59.221 58.000 0.169 0.000 1.313 112 F CB -0.989 38.062 39.000 0.086 0.000 1.024 112 F HN -0.172 nan 8.300 nan 0.000 0.495 113 V N -0.993 119.047 119.914 0.211 0.000 2.453 113 V HA -0.225 3.901 4.120 0.011 0.000 0.247 113 V C 2.181 178.300 176.094 0.042 0.000 1.048 113 V CA 2.154 64.509 62.300 0.092 0.000 1.049 113 V CB -0.947 30.892 31.823 0.027 0.000 0.672 113 V HN 0.343 nan 8.190 nan 0.000 0.457 114 T N -0.765 113.796 114.554 0.011 0.000 2.708 114 T HA -0.225 4.131 4.350 0.011 0.000 0.266 114 T C 1.798 176.423 174.700 -0.126 0.000 1.037 114 T CA 1.911 63.958 62.100 -0.090 0.000 1.146 114 T CB -0.384 68.405 68.868 -0.132 0.000 0.865 114 T HN 0.455 nan 8.240 nan 0.000 0.435 115 Y N 1.211 121.545 120.300 0.057 0.000 2.373 115 Y HA 0.152 4.702 4.550 -0.001 0.000 0.293 115 Y C 2.606 178.537 175.900 0.051 0.000 1.129 115 Y CA 0.324 58.464 58.100 0.066 0.000 1.226 115 Y CB -0.590 37.935 38.460 0.108 0.000 1.000 115 Y HN 0.199 nan 8.280 nan 0.000 0.549 116 A N 0.306 123.241 122.820 0.191 0.000 1.877 116 A HA -0.191 4.135 4.320 0.011 0.000 0.216 116 A C 2.204 179.795 177.584 0.011 0.000 1.186 116 A CA 1.799 53.897 52.037 0.103 0.000 0.620 116 A CB -1.041 18.011 19.000 0.086 0.000 0.822 116 A HN 0.448 nan 8.150 nan 0.000 0.443 117 I N -0.271 120.280 120.570 -0.032 0.000 2.091 117 I HA -0.336 3.840 4.170 0.011 0.000 0.239 117 I C 2.484 178.495 176.117 -0.176 0.000 1.061 117 I CA 1.622 62.866 61.300 -0.094 0.000 1.317 117 I CB -0.432 37.502 38.000 -0.109 0.000 1.031 117 I HN 0.315 nan 8.210 nan 0.000 0.401 118 L N 0.111 121.190 121.223 -0.240 0.000 2.012 118 L HA -0.252 4.095 4.340 0.011 0.000 0.210 118 L C 2.288 178.858 176.870 -0.501 0.000 1.073 118 L CA 1.599 56.153 54.840 -0.478 0.000 0.748 118 L CB -0.727 41.065 42.059 -0.446 0.000 0.891 118 L HN 0.322 nan 8.230 nan 0.000 0.431 119 N N -0.618 118.008 118.700 -0.122 0.000 2.364 119 N HA -0.182 4.564 4.740 0.011 0.000 0.183 119 N C 1.977 177.472 175.510 -0.025 0.000 1.022 119 N CA 1.107 54.161 53.050 0.008 0.000 0.883 119 N CB -0.008 38.560 38.487 0.135 0.000 0.965 119 N HN 0.117 nan 8.380 nan 0.000 0.438 120 S N -1.240 114.418 115.700 -0.070 0.000 2.399 120 S HA -0.055 4.421 4.470 0.011 0.000 0.231 120 S C 1.696 176.266 174.600 -0.051 0.000 1.022 120 S CA 1.157 59.330 58.200 -0.045 0.000 0.983 120 S CB -0.150 63.021 63.200 -0.049 0.000 0.803 120 S HN 0.166 nan 8.310 nan 0.000 0.480 121 V N 0.931 120.768 119.914 -0.129 0.000 2.331 121 V HA 0.027 4.153 4.120 0.011 0.000 0.242 121 V C 2.109 178.257 176.094 0.090 0.000 1.034 121 V CA 1.360 63.613 62.300 -0.078 0.000 1.027 121 V CB -0.899 30.814 31.823 -0.183 0.000 0.667 121 V HN 0.428 nan 8.190 nan 0.000 0.457 122 F N 0.496 120.468 119.950 0.036 0.000 2.146 122 F HA 0.048 4.587 4.527 0.020 0.000 0.298 122 F C 1.838 177.659 175.800 0.036 0.000 1.096 122 F CA 0.730 58.754 58.000 0.041 0.000 1.275 122 F CB -0.879 38.157 39.000 0.061 0.000 1.008 122 F HN 0.148 nan 8.300 nan 0.000 0.480 123 R N -0.403 120.228 120.500 0.219 0.000 3.878 123 R HA -0.170 4.176 4.340 0.011 0.000 0.330 123 R C -0.640 175.728 176.300 0.114 0.000 1.186 123 R CA 0.117 56.293 56.100 0.126 0.000 0.885 123 R CB -2.406 27.948 30.300 0.089 0.000 1.377 123 R HN 0.089 nan 8.270 nan 0.000 0.523 124 I N 1.784 122.441 120.570 0.145 0.000 2.662 124 I HA 0.096 4.272 4.170 0.011 0.000 0.285 124 I C 1.679 177.842 176.117 0.077 0.000 1.161 124 I CA 1.812 63.172 61.300 0.101 0.000 1.415 124 I CB -0.638 37.431 38.000 0.115 0.000 1.385 124 I HN 0.546 nan 8.210 nan 0.000 0.552 125 G N 0.000 108.830 108.800 0.050 0.000 5.446 125 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 125 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 125 G CA 0.000 45.122 45.100 0.037 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925