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 3ias_1_Z DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.614 177.584 0.049 0.000 1.274 3 A CA 0.000 52.066 52.037 0.049 0.000 0.836 3 A CB 0.000 19.034 19.000 0.056 0.000 0.831 4 S N 0.284 116.016 115.700 0.053 0.000 2.556 4 S HA 0.083 4.553 4.470 0.000 0.000 0.216 4 S C 1.503 176.145 174.600 0.069 0.000 0.970 4 S CA 1.345 59.574 58.200 0.049 0.000 0.912 4 S CB -0.486 62.739 63.200 0.041 0.000 0.790 4 S HN 1.774 nan 8.310 nan 0.000 0.504 5 S N 1.675 117.437 115.700 0.104 0.000 2.419 5 S HA -0.081 4.389 4.470 0.000 0.000 0.233 5 S C 1.614 176.265 174.600 0.085 0.000 1.016 5 S CA 0.842 59.146 58.200 0.174 0.000 0.974 5 S CB -0.585 62.761 63.200 0.243 0.000 0.786 5 S HN 0.652 nan 8.310 nan 0.000 0.492 6 E N 1.372 121.613 120.200 0.068 0.000 2.058 6 E HA -0.197 4.153 4.350 0.000 0.000 0.194 6 E C 2.385 179.043 176.600 0.096 0.000 0.997 6 E CA 1.130 57.564 56.400 0.057 0.000 0.801 6 E CB -0.210 29.548 29.700 0.098 0.000 0.746 6 E HN 0.522 nan 8.360 nan 0.000 0.450 7 R N 0.846 121.396 120.500 0.084 0.000 2.091 7 R HA -0.210 4.130 4.340 0.000 0.000 0.238 7 R C 2.099 178.404 176.300 0.008 0.000 1.136 7 R CA 1.662 57.807 56.100 0.075 0.000 0.959 7 R CB -0.045 30.266 30.300 0.019 0.000 0.856 7 R HN 0.015 nan 8.270 nan 0.000 0.437 8 E N 0.363 120.504 120.200 -0.098 0.000 2.150 8 E HA -0.157 4.193 4.350 0.000 0.000 0.193 8 E C 1.778 178.092 176.600 -0.478 0.000 0.985 8 E CA 0.686 56.906 56.400 -0.299 0.000 0.814 8 E CB -0.150 29.309 29.700 -0.402 0.000 0.752 8 E HN 0.255 nan 8.360 nan 0.000 0.466 9 L N -0.318 120.663 121.223 -0.405 0.000 1.994 9 L HA -0.173 4.167 4.340 0.000 0.000 0.208 9 L C 1.729 178.449 176.870 -0.250 0.000 1.071 9 L CA 1.891 56.505 54.840 -0.376 0.000 0.745 9 L CB -1.015 40.835 42.059 -0.348 0.000 0.892 9 L HN 0.186 nan 8.230 nan 0.000 0.431 10 Y N 0.510 120.773 120.300 -0.062 0.000 2.207 10 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 10 Y C 2.769 178.690 175.900 0.034 0.000 1.156 10 Y CA 1.867 59.989 58.100 0.037 0.000 1.182 10 Y CB -0.661 37.785 38.460 -0.023 0.000 0.979 10 Y HN 0.434 nan 8.280 nan 0.000 0.521 11 E N 0.083 120.325 120.200 0.070 0.000 2.085 11 E HA -0.264 4.086 4.350 0.000 0.000 0.194 11 E C 2.319 178.867 176.600 -0.087 0.000 0.994 11 E CA 1.223 57.610 56.400 -0.022 0.000 0.801 11 E CB -0.216 29.443 29.700 -0.069 0.000 0.743 11 E HN 0.436 nan 8.360 nan 0.000 0.453 12 A N 1.512 124.250 122.820 -0.136 0.000 1.929 12 A HA -0.165 4.155 4.320 0.000 0.000 0.216 12 A C 2.009 179.478 177.584 -0.192 0.000 1.176 12 A CA 1.052 52.978 52.037 -0.185 0.000 0.628 12 A CB -1.179 17.713 19.000 -0.181 0.000 0.816 12 A HN 0.756 nan 8.150 nan 0.000 0.444 13 W N 0.863 122.026 121.300 -0.228 0.000 2.374 13 W HA -0.159 4.501 4.660 0.000 0.000 0.288 13 W C 1.416 177.825 176.519 -0.183 0.000 1.218 13 W CA 1.889 59.123 57.345 -0.186 0.000 1.245 13 W CB -0.193 29.223 29.460 -0.074 0.000 1.126 13 W HN 0.180 nan 8.180 nan 0.000 0.545 14 V N 1.349 121.093 119.914 -0.283 0.000 2.343 14 V HA -0.305 3.815 4.120 0.000 0.000 0.247 14 V C 2.357 178.152 176.094 -0.498 0.000 1.051 14 V CA 2.523 64.594 62.300 -0.381 0.000 1.036 14 V CB -0.971 30.750 31.823 -0.170 0.000 0.654 14 V HN 0.059 nan 8.190 nan 0.000 0.451 15 E N 0.187 120.085 120.200 -0.504 0.000 2.017 15 E HA -0.188 4.162 4.350 0.000 0.000 0.193 15 E C 2.113 177.974 176.600 -1.232 0.000 0.997 15 E CA 1.126 57.094 56.400 -0.721 0.000 0.804 15 E CB -0.648 28.665 29.700 -0.645 0.000 0.757 15 E HN 0.305 nan 8.360 nan 0.000 0.448 16 L N 0.538 121.019 121.223 -1.237 0.000 2.089 16 L HA -0.229 4.111 4.340 0.000 0.000 0.213 16 L C 2.156 178.495 176.870 -0.884 0.000 1.079 16 L CA 1.721 55.848 54.840 -1.188 0.000 0.758 16 L CB -0.820 40.847 42.059 -0.654 0.000 0.891 16 L HN 0.308 nan 8.230 nan 0.000 0.433 17 L N -0.899 119.811 121.223 -0.855 0.000 2.056 17 L HA -0.199 4.141 4.340 0.000 0.000 0.207 17 L C 2.763 179.336 176.870 -0.494 0.000 1.078 17 L CA 1.426 55.876 54.840 -0.650 0.000 0.749 17 L CB -0.579 41.051 42.059 -0.714 0.000 0.901 17 L HN 0.275 nan 8.230 nan 0.000 0.433 18 S N -0.863 114.559 115.700 -0.463 0.000 2.400 18 S HA -0.190 4.280 4.470 0.000 0.000 0.232 18 S C 1.792 176.362 174.600 -0.049 0.000 1.025 18 S CA 1.107 59.149 58.200 -0.262 0.000 0.993 18 S CB -0.257 62.828 63.200 -0.192 0.000 0.808 18 S HN 0.410 nan 8.310 nan 0.000 0.478 19 W N 1.336 122.495 121.300 -0.236 0.000 2.381 19 W HA 0.111 4.771 4.660 0.000 0.000 0.301 19 W C 2.431 178.837 176.519 -0.188 0.000 1.205 19 W CA 0.181 57.445 57.345 -0.135 0.000 1.285 19 W CB -1.434 27.839 29.460 -0.312 0.000 1.133 19 W HN 0.375 nan 8.180 nan 0.000 0.521 20 M N -0.070 119.481 119.600 -0.082 0.000 2.080 20 M HA -0.204 4.276 4.480 0.000 0.000 0.260 20 M C 2.241 178.485 176.300 -0.094 0.000 1.068 20 M CA 1.742 57.044 55.300 0.002 0.000 1.109 20 M CB -0.673 31.980 32.600 0.088 0.000 1.342 20 M HN -0.100 nan 8.290 nan 0.000 0.405 21 R N -0.174 120.059 120.500 -0.444 0.000 2.120 21 R HA -0.173 4.167 4.340 0.000 0.000 0.234 21 R C 2.073 178.300 176.300 -0.122 0.000 1.123 21 R CA 1.458 57.240 56.100 -0.530 0.000 0.975 21 R CB -0.368 29.551 30.300 -0.635 0.000 0.866 21 R HN 0.525 nan 8.270 nan 0.000 0.446 22 E N 0.210 120.421 120.200 0.019 0.000 2.015 22 E HA -0.240 4.110 4.350 0.000 0.000 0.191 22 E C 1.802 178.541 176.600 0.233 0.000 0.991 22 E CA 1.094 57.590 56.400 0.159 0.000 0.802 22 E CB -0.250 29.633 29.700 0.306 0.000 0.759 22 E HN 0.286 nan 8.360 nan 0.000 0.447 23 Y N 0.882 121.264 120.300 0.137 0.000 2.241 23 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 23 Y C 1.903 177.865 175.900 0.104 0.000 1.166 23 Y CA 1.704 59.853 58.100 0.082 0.000 1.203 23 Y CB -0.500 37.784 38.460 -0.294 0.000 0.977 23 Y HN 0.196 nan 8.280 nan 0.000 0.529 24 A N 0.157 123.145 122.820 0.280 0.000 1.835 24 A HA -0.252 4.068 4.320 0.000 0.000 0.215 24 A C 2.251 179.901 177.584 0.110 0.000 1.199 24 A CA 1.888 54.070 52.037 0.242 0.000 0.615 24 A CB -1.021 18.123 19.000 0.241 0.000 0.838 24 A HN 0.541 nan 8.150 nan 0.000 0.444 25 Q N -0.275 119.567 119.800 0.069 0.000 2.297 25 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 25 Q C 2.092 178.100 176.000 0.012 0.000 0.962 25 Q CA 1.373 57.200 55.803 0.040 0.000 0.879 25 Q CB -0.331 28.423 28.738 0.026 0.000 0.947 25 Q HN 0.566 nan 8.270 nan 0.000 0.462 26 A N 1.698 124.517 122.820 -0.002 0.000 1.828 26 A HA -0.123 4.197 4.320 0.000 0.000 0.215 26 A C 1.828 179.352 177.584 -0.101 0.000 1.203 26 A CA 1.426 53.440 52.037 -0.038 0.000 0.614 26 A CB -0.281 18.716 19.000 -0.006 0.000 0.844 26 A HN 0.233 nan 8.150 nan 0.000 0.445 27 K N -0.416 119.847 120.400 -0.228 0.000 2.505 27 K HA 0.175 4.495 4.320 0.000 0.000 0.192 27 K C 0.708 177.261 176.600 -0.078 0.000 1.025 27 K CA 0.656 56.814 56.287 -0.215 0.000 1.086 27 K CB -0.495 31.743 32.500 -0.437 0.000 0.840 27 K HN 0.881 nan 8.250 nan 0.000 0.514 28 G N 1.623 110.407 108.800 -0.026 0.000 2.353 28 G HA2 -0.226 3.734 3.960 0.000 0.000 0.294 28 G HA3 -0.226 3.734 3.960 0.000 0.000 0.294 28 G C -0.457 174.486 174.900 0.071 0.000 1.077 28 G CA 0.340 45.455 45.100 0.024 0.000 1.098 28 G HN 0.239 nan 8.290 nan 0.000 0.511 29 V N 0.970 120.957 119.914 0.121 0.000 2.932 29 V HA 0.670 4.790 4.120 0.000 0.000 0.307 29 V C 0.116 176.337 176.094 0.212 0.000 1.147 29 V CA -1.406 61.016 62.300 0.203 0.000 0.951 29 V CB 1.827 33.852 31.823 0.338 0.000 1.031 29 V HN 0.478 nan 8.190 nan 0.000 0.426 30 R N 3.718 124.325 120.500 0.178 0.000 2.449 30 R HA 0.208 4.548 4.340 0.000 0.000 0.296 30 R C -0.758 175.626 176.300 0.140 0.000 1.047 30 R CA 0.108 56.289 56.100 0.135 0.000 1.018 30 R CB 0.520 30.864 30.300 0.075 0.000 0.962 30 R HN 0.614 nan 8.270 nan 0.000 0.428 31 F N 1.765 121.729 119.950 0.023 0.000 2.399 31 F HA 0.272 4.799 4.527 0.000 0.000 0.334 31 F C -0.014 175.775 175.800 -0.018 0.000 1.097 31 F CA -0.390 57.608 58.000 -0.004 0.000 1.076 31 F CB 1.167 40.173 39.000 0.010 0.000 1.162 31 F HN 0.443 nan 8.300 nan 0.000 0.495 32 E N 5.509 125.186 120.200 -0.872 0.000 2.278 32 E HA 0.165 4.515 4.350 0.000 0.000 0.272 32 E C -1.513 174.625 176.600 -0.769 0.000 0.890 32 E CA -0.993 55.046 56.400 -0.603 0.000 0.770 32 E CB 1.424 30.945 29.700 -0.298 0.000 1.212 32 E HN 0.666 nan 8.360 nan 0.000 0.415 33 K N 3.654 123.784 120.400 -0.450 0.000 2.378 33 K HA 0.026 4.346 4.320 0.000 0.000 0.288 33 K C 0.248 176.746 176.600 -0.170 0.000 1.057 33 K CA 0.156 56.296 56.287 -0.246 0.000 0.971 33 K CB 0.870 33.337 32.500 -0.055 0.000 0.975 33 K HN 0.482 nan 8.250 nan 0.000 0.475 34 E N 2.997 123.108 120.200 -0.149 0.000 2.122 34 E HA 0.120 4.470 4.350 0.000 0.000 0.190 34 E C -0.636 175.923 176.600 -0.068 0.000 0.977 34 E CA 0.930 57.264 56.400 -0.110 0.000 0.820 34 E CB 0.509 30.145 29.700 -0.106 0.000 0.770 34 E HN 0.687 nan 8.360 nan 0.000 0.462 35 A N -0.068 122.722 122.820 -0.051 0.000 2.594 35 A HA 0.488 4.808 4.320 0.000 0.000 0.296 35 A C -1.673 175.897 177.584 -0.023 0.000 1.056 35 A CA -0.872 51.142 52.037 -0.039 0.000 0.693 35 A CB 0.985 19.954 19.000 -0.052 0.000 1.278 35 A HN 0.026 nan 8.150 nan 0.000 0.408 36 D N 0.315 120.715 120.400 -0.001 0.000 2.229 36 D HA 0.597 5.237 4.640 0.000 0.000 0.249 36 D C -0.448 175.905 176.300 0.089 0.000 1.027 36 D CA 0.042 54.077 54.000 0.057 0.000 0.923 36 D CB 0.482 41.298 40.800 0.027 0.000 1.174 36 D HN 0.336 nan 8.370 nan 0.000 0.443 37 F N 1.724 121.693 119.950 0.031 0.000 2.580 37 F HA 0.046 4.573 4.527 0.000 0.000 0.398 37 F C -1.174 174.689 175.800 0.105 0.000 1.023 37 F CA -1.100 56.953 58.000 0.089 0.000 1.188 37 F CB 0.137 39.238 39.000 0.168 0.000 1.005 37 F HN 0.387 nan 8.300 nan 0.000 0.546 38 P HA -0.188 nan 4.420 nan 0.000 0.216 38 P C 0.786 178.233 177.300 0.246 0.000 1.150 38 P CA 1.588 64.785 63.100 0.161 0.000 0.837 38 P CB -0.070 31.772 31.700 0.236 0.000 0.786 39 D N -2.435 118.182 120.400 0.361 0.000 2.379 39 D HA -0.134 4.506 4.640 0.000 0.000 0.243 39 D C 1.184 177.730 176.300 0.410 0.000 1.088 39 D CA 0.290 54.517 54.000 0.379 0.000 0.925 39 D CB -0.929 40.134 40.800 0.438 0.000 0.888 39 D HN 0.212 nan 8.370 nan 0.000 0.529 40 F N -0.041 120.020 119.950 0.185 0.000 2.537 40 F HA 0.302 4.829 4.527 0.000 0.000 0.275 40 F C 1.712 177.443 175.800 -0.116 0.000 0.947 40 F CA -0.174 57.824 58.000 -0.004 0.000 1.238 40 F CB 0.006 38.891 39.000 -0.192 0.000 1.071 40 F HN -0.136 nan 8.300 nan 0.000 0.749 41 I N 0.317 120.902 120.570 0.026 0.000 2.118 41 I HA -0.352 3.818 4.170 0.000 0.000 0.241 41 I C 1.333 177.216 176.117 -0.389 0.000 1.070 41 I CA 1.846 62.980 61.300 -0.277 0.000 1.327 41 I CB -0.545 37.112 38.000 -0.571 0.000 1.034 41 I HN 0.204 nan 8.210 nan 0.000 0.405 42 Y N 0.739 121.036 120.300 -0.004 0.000 2.470 42 Y HA 0.162 4.712 4.550 0.000 0.000 0.284 42 Y C 1.203 177.077 175.900 -0.044 0.000 1.188 42 Y CA -0.535 57.552 58.100 -0.023 0.000 1.269 42 Y CB -0.610 37.857 38.460 0.012 0.000 1.094 42 Y HN 0.094 nan 8.280 nan 0.000 0.518 43 R N 0.836 121.330 120.500 -0.010 0.000 2.491 43 R HA 0.211 4.551 4.340 0.000 0.000 0.283 43 R C -0.466 175.776 176.300 -0.095 0.000 1.072 43 R CA 0.344 56.423 56.100 -0.035 0.000 1.048 43 R CB 0.663 30.922 30.300 -0.069 0.000 0.983 43 R HN 0.352 nan 8.270 nan 0.000 0.450 44 M N 2.238 121.814 119.600 -0.041 0.000 2.799 44 M HA 0.072 4.552 4.480 0.000 0.000 0.147 44 M C 1.739 178.008 176.300 -0.051 0.000 1.552 44 M CA 0.111 55.383 55.300 -0.047 0.000 1.501 44 M CB -0.157 32.435 32.600 -0.013 0.000 0.757 44 M HN 0.689 nan 8.290 nan 0.000 0.515 45 E N 0.974 121.158 120.200 -0.026 0.000 2.299 45 E HA 0.031 4.381 4.350 0.000 0.000 0.193 45 E C 0.308 176.902 176.600 -0.010 0.000 0.998 45 E CA 0.338 56.726 56.400 -0.020 0.000 0.851 45 E CB -0.248 29.445 29.700 -0.011 0.000 0.795 45 E HN 0.349 nan 8.360 nan 0.000 0.492 46 R N 2.429 122.929 120.500 -0.000 0.000 2.758 46 R HA 0.085 4.425 4.340 0.000 0.000 0.263 46 R C -1.882 174.438 176.300 0.032 0.000 1.010 46 R CA -0.664 55.450 56.100 0.023 0.000 1.114 46 R CB -0.097 30.231 30.300 0.046 0.000 0.985 46 R HN 0.198 nan 8.270 nan 0.000 0.439 47 P HA 0.125 nan 4.420 nan 0.000 0.278 47 P C -1.600 175.774 177.300 0.123 0.000 1.266 47 P CA -0.163 62.972 63.100 0.059 0.000 0.807 47 P CB 0.754 32.471 31.700 0.028 0.000 1.094 48 Y N 0.747 121.026 120.300 -0.036 0.000 2.333 48 Y HA 0.218 4.768 4.550 0.000 0.000 0.319 48 Y C -1.249 174.624 175.900 -0.043 0.000 1.200 48 Y CA -0.720 57.356 58.100 -0.039 0.000 1.084 48 Y CB 1.223 39.691 38.460 0.012 0.000 1.268 48 Y HN 0.343 nan 8.280 nan 0.000 0.422 49 D N 4.901 125.214 120.400 -0.145 0.000 2.837 49 D HA 0.160 4.800 4.640 0.000 0.000 0.340 49 D C -0.997 175.171 176.300 -0.219 0.000 1.451 49 D CA -0.145 53.804 54.000 -0.085 0.000 0.798 49 D CB 0.338 41.088 40.800 -0.084 0.000 1.169 49 D HN 0.251 nan 8.370 nan 0.000 0.449 50 L N 1.438 122.423 121.223 -0.396 0.000 2.334 50 L HA 0.404 4.744 4.340 0.000 0.000 0.277 50 L C -1.305 175.510 176.870 -0.092 0.000 1.075 50 L CA -2.054 52.523 54.840 -0.438 0.000 0.804 50 L CB 1.377 42.878 42.059 -0.930 0.000 1.174 50 L HN -0.264 nan 8.230 nan 0.000 0.438 51 P HA -0.045 nan 4.420 nan 0.000 0.218 51 P C -0.544 176.760 177.300 0.007 0.000 1.148 51 P CA 1.140 64.232 63.100 -0.013 0.000 0.822 51 P CB 0.197 31.901 31.700 0.008 0.000 0.784 52 T N -4.753 109.814 114.554 0.021 0.000 2.812 52 T HA 0.364 4.714 4.350 0.000 0.000 0.294 52 T C 0.749 175.413 174.700 -0.059 0.000 1.159 52 T CA -0.311 61.792 62.100 0.006 0.000 1.008 52 T CB 1.405 70.326 68.868 0.088 0.000 1.289 52 T HN -0.103 nan 8.240 nan 0.000 0.514 53 T N -1.293 113.172 114.554 -0.149 0.000 3.037 53 T HA 0.284 4.634 4.350 0.000 0.000 0.251 53 T C 0.951 175.817 174.700 0.276 0.000 1.079 53 T CA -0.266 61.685 62.100 -0.249 0.000 1.067 53 T CB -0.209 68.241 68.868 -0.696 0.000 0.948 53 T HN 0.694 nan 8.240 nan 0.000 0.496 54 I N 1.473 122.227 120.570 0.306 0.000 2.471 54 I HA 0.387 4.557 4.170 0.000 0.000 0.286 54 I C 0.879 177.389 176.117 0.656 0.000 1.079 54 I CA -0.516 61.007 61.300 0.372 0.000 1.398 54 I CB 1.262 39.412 38.000 0.251 0.000 1.403 54 I HN 0.196 nan 8.210 nan 0.000 0.530 55 M N 5.788 125.535 119.600 0.245 0.000 2.777 55 M HA 0.238 4.718 4.480 0.000 0.000 0.244 55 M C -0.455 175.774 176.300 -0.118 0.000 1.457 55 M CA 0.482 55.611 55.300 -0.285 0.000 1.174 55 M CB 0.823 32.756 32.600 -1.112 0.000 1.321 55 M HN 0.565 nan 8.290 nan 0.000 0.546 56 T N 1.702 116.257 114.554 0.002 0.000 2.812 56 T HA 0.809 5.159 4.350 0.000 0.000 0.282 56 T C -0.910 173.835 174.700 0.075 0.000 0.990 56 T CA -0.638 61.481 62.100 0.031 0.000 0.960 56 T CB 1.701 70.529 68.868 -0.067 0.000 0.948 56 T HN 0.346 nan 8.240 nan 0.000 0.438 57 A N 2.360 125.249 122.820 0.115 0.000 2.515 57 A HA 0.973 5.293 4.320 0.000 0.000 0.296 57 A C -0.344 177.165 177.584 -0.125 0.000 1.094 57 A CA -0.892 51.102 52.037 -0.071 0.000 0.718 57 A CB 1.702 20.708 19.000 0.010 0.000 1.307 57 A HN 1.058 nan 8.150 nan 0.000 0.408 58 S N 0.102 115.609 115.700 -0.321 0.000 2.556 58 S HA 0.687 5.157 4.470 0.000 0.000 0.271 58 S C -1.282 173.127 174.600 -0.318 0.000 1.135 58 S CA -0.625 57.415 58.200 -0.267 0.000 0.858 58 S CB 0.991 64.043 63.200 -0.248 0.000 1.114 58 S HN 0.724 nan 8.310 nan 0.000 0.468 59 L N 2.993 124.008 121.223 -0.346 0.000 2.287 59 L HA 0.459 4.799 4.340 0.000 0.000 0.280 59 L C 0.102 176.448 176.870 -0.873 0.000 1.055 59 L CA -0.315 54.263 54.840 -0.438 0.000 0.863 59 L CB 1.012 42.813 42.059 -0.430 0.000 1.245 59 L HN 0.687 nan 8.230 nan 0.000 0.432 60 S N 0.714 116.170 115.700 -0.407 0.000 2.693 60 S HA 0.358 4.828 4.470 0.000 0.000 0.276 60 S C -0.230 174.429 174.600 0.098 0.000 1.192 60 S CA -0.908 57.143 58.200 -0.247 0.000 0.994 60 S CB 1.672 64.794 63.200 -0.129 0.000 1.012 60 S HN 0.693 nan 8.310 nan 0.000 0.550 61 D N -0.066 120.491 120.400 0.262 0.000 2.481 61 D HA 0.389 5.029 4.640 0.000 0.000 0.283 61 D C 1.569 177.975 176.300 0.176 0.000 1.192 61 D CA -0.176 54.032 54.000 0.346 0.000 1.100 61 D CB -0.828 40.190 40.800 0.364 0.000 1.166 61 D HN 0.475 nan 8.370 nan 0.000 0.584 62 G N -0.909 107.981 108.800 0.150 0.000 2.404 62 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 62 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 62 G C 1.306 176.245 174.900 0.066 0.000 1.174 62 G CA 0.500 45.658 45.100 0.097 0.000 0.780 62 G HN 0.290 nan 8.290 nan 0.000 0.537 63 L N 0.751 122.010 121.223 0.061 0.000 2.478 63 L HA 0.283 4.623 4.340 0.000 0.000 0.223 63 L C 2.315 179.174 176.870 -0.019 0.000 1.140 63 L CA 0.916 55.764 54.840 0.013 0.000 0.842 63 L CB -0.550 41.502 42.059 -0.012 0.000 0.953 63 L HN 0.496 nan 8.230 nan 0.000 0.452 64 G N -1.814 106.984 108.800 -0.004 0.000 2.213 64 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 64 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 64 G C 0.401 175.261 174.900 -0.066 0.000 0.992 64 G CA -0.300 44.781 45.100 -0.033 0.000 0.632 64 G HN 0.294 nan 8.290 nan 0.000 0.511 65 E N 2.273 122.416 120.200 -0.094 0.000 2.415 65 E HA 0.270 4.620 4.350 0.000 0.000 0.260 65 E C -2.225 174.349 176.600 -0.044 0.000 1.016 65 E CA -1.074 55.239 56.400 -0.145 0.000 0.924 65 E CB 0.884 30.353 29.700 -0.385 0.000 0.961 65 E HN 0.279 nan 8.360 nan 0.000 0.459 66 P HA 0.032 nan 4.420 nan 0.000 0.275 66 P C -0.016 177.256 177.300 -0.046 0.000 1.228 66 P CA 0.017 63.015 63.100 -0.170 0.000 0.786 66 P CB 0.257 31.858 31.700 -0.165 0.000 0.927 67 F N 0.010 119.960 119.950 0.000 0.000 2.784 67 F HA 0.456 4.983 4.527 0.000 0.000 0.323 67 F C -0.212 175.560 175.800 -0.047 0.000 1.085 67 F CA -0.213 57.786 58.000 -0.001 0.000 1.196 67 F CB 0.390 39.405 39.000 0.025 0.000 1.053 67 F HN 0.058 nan 8.300 nan 0.000 0.578 68 L N 2.814 123.859 121.223 -0.297 0.000 2.401 68 L HA 0.655 4.995 4.340 0.000 0.000 0.266 68 L C -1.788 174.988 176.870 -0.157 0.000 0.991 68 L CA -0.723 54.015 54.840 -0.171 0.000 0.818 68 L CB 2.387 44.326 42.059 -0.200 0.000 1.321 68 L HN 0.199 nan 8.230 nan 0.000 0.413 69 L N 4.027 125.215 121.223 -0.059 0.000 2.441 69 L HA 0.671 5.011 4.340 0.000 0.000 0.270 69 L C -0.593 176.311 176.870 0.057 0.000 0.973 69 L CA -0.339 54.487 54.840 -0.023 0.000 0.842 69 L CB 1.939 43.981 42.059 -0.029 0.000 1.239 69 L HN 0.769 nan 8.230 nan 0.000 0.406 70 A N 3.055 125.951 122.820 0.128 0.000 2.365 70 A HA 0.878 5.198 4.320 0.000 0.000 0.318 70 A C -1.536 176.232 177.584 0.307 0.000 1.091 70 A CA -0.461 51.728 52.037 0.254 0.000 0.763 70 A CB 1.487 20.714 19.000 0.380 0.000 1.248 70 A HN 0.684 nan 8.150 nan 0.000 0.442 71 D N 0.155 120.613 120.400 0.097 0.000 2.654 71 D HA 0.449 5.089 4.640 0.000 0.000 0.231 71 D C -1.669 174.185 176.300 -0.745 0.000 1.239 71 D CA -0.339 53.462 54.000 -0.331 0.000 0.790 71 D CB 1.480 42.141 40.800 -0.232 0.000 1.480 71 D HN 0.703 nan 8.370 nan 0.000 0.442 72 V N 0.334 119.503 119.914 -1.241 0.000 2.815 72 V HA 0.619 4.739 4.120 0.000 0.000 0.314 72 V C -0.341 175.422 176.094 -0.553 0.000 1.064 72 V CA -0.407 61.338 62.300 -0.925 0.000 0.952 72 V CB 1.907 32.978 31.823 -1.252 0.000 1.020 72 V HN 0.786 nan 8.190 nan 0.000 0.439 73 S N 6.772 122.276 115.700 -0.327 0.000 2.548 73 S HA 0.427 4.897 4.470 0.000 0.000 0.277 73 S C -2.593 172.057 174.600 0.083 0.000 1.315 73 S CA -1.005 57.105 58.200 -0.149 0.000 1.050 73 S CB 0.637 63.781 63.200 -0.093 0.000 0.918 73 S HN 0.780 nan 8.310 nan 0.000 0.497 74 P HA -0.052 nan 4.420 nan 0.000 0.266 74 P C 0.856 178.355 177.300 0.331 0.000 1.186 74 P CA -0.171 63.163 63.100 0.390 0.000 0.767 74 P CB 0.502 32.340 31.700 0.230 0.000 0.820 75 R N 2.612 123.227 120.500 0.190 0.000 2.139 75 R HA -0.186 4.154 4.340 0.000 0.000 0.243 75 R C 1.308 177.551 176.300 -0.095 0.000 1.145 75 R CA 1.483 57.527 56.100 -0.093 0.000 0.976 75 R CB -0.975 29.021 30.300 -0.507 0.000 0.866 75 R HN 0.539 nan 8.270 nan 0.000 0.449 76 H N 0.177 119.296 119.070 0.083 0.000 2.524 76 H HA 0.402 4.958 4.556 0.000 0.000 0.280 76 H C 0.392 175.758 175.328 0.065 0.000 1.018 76 H CA 0.423 56.508 56.048 0.062 0.000 1.165 76 H CB 0.229 30.027 29.762 0.059 0.000 1.411 76 H HN 0.394 nan 8.280 nan 0.000 0.569 77 A N 0.580 123.497 122.820 0.162 0.000 2.261 77 A HA 0.562 4.882 4.320 0.000 0.000 0.323 77 A C -0.116 177.519 177.584 0.085 0.000 1.107 77 A CA -0.559 51.545 52.037 0.112 0.000 0.883 77 A CB 1.619 20.671 19.000 0.086 0.000 1.251 77 A HN 0.139 nan 8.150 nan 0.000 0.502 78 K N -1.039 119.399 120.400 0.063 0.000 2.267 78 K HA 0.645 4.965 4.320 0.000 0.000 0.246 78 K C -1.104 175.526 176.600 0.049 0.000 0.954 78 K CA -0.646 55.673 56.287 0.054 0.000 0.824 78 K CB 0.925 33.454 32.500 0.049 0.000 1.167 78 K HN 0.652 nan 8.250 nan 0.000 0.431 79 L N 1.663 122.918 121.223 0.054 0.000 3.664 79 L HA -0.238 4.102 4.340 0.000 0.000 0.560 79 L C -0.856 176.051 176.870 0.061 0.000 1.285 79 L CA 0.926 55.808 54.840 0.070 0.000 0.864 79 L CB -1.523 40.580 42.059 0.073 0.000 1.512 79 L HN 0.661 nan 8.230 nan 0.000 0.853 80 K N 2.060 122.485 120.400 0.041 0.000 2.401 80 K HA 0.504 4.824 4.320 0.000 0.000 0.278 80 K C 0.709 177.286 176.600 -0.039 0.000 1.018 80 K CA -0.368 55.906 56.287 -0.021 0.000 0.981 80 K CB 0.726 33.194 32.500 -0.053 0.000 0.933 80 K HN 0.352 nan 8.250 nan 0.000 0.477 81 R N 2.984 123.396 120.500 -0.145 0.000 2.663 81 R HA 0.349 4.689 4.340 0.000 0.000 0.267 81 R C -1.682 174.440 176.300 -0.298 0.000 1.038 81 R CA -0.718 55.242 56.100 -0.234 0.000 0.886 81 R CB 0.521 30.661 30.300 -0.267 0.000 1.249 81 R HN 0.748 nan 8.270 nan 0.000 0.463 82 I N 1.298 121.706 120.570 -0.270 0.000 2.359 82 I HA 0.694 4.864 4.170 0.000 0.000 0.294 82 I C -0.539 175.464 176.117 -0.191 0.000 0.987 82 I CA -0.465 60.699 61.300 -0.226 0.000 1.225 82 I CB 1.753 39.716 38.000 -0.062 0.000 1.366 82 I HN 0.823 nan 8.210 nan 0.000 0.466 83 G N 7.786 116.474 108.800 -0.185 0.000 2.452 83 G HA2 0.627 4.587 3.960 0.000 0.000 0.324 83 G HA3 0.627 4.587 3.960 0.000 0.000 0.324 83 G C -1.369 173.533 174.900 0.002 0.000 1.214 83 G CA -0.691 44.302 45.100 -0.178 0.000 0.947 83 G HN 0.584 nan 8.290 nan 0.000 0.478 84 L N 1.648 122.900 121.223 0.047 0.000 2.346 84 L HA 0.707 5.047 4.340 0.000 0.000 0.274 84 L C -0.070 176.838 176.870 0.063 0.000 1.007 84 L CA -1.075 53.817 54.840 0.086 0.000 0.818 84 L CB 2.269 44.394 42.059 0.109 0.000 1.284 84 L HN 0.320 nan 8.230 nan 0.000 0.424 85 R N 3.862 124.377 120.500 0.026 0.000 2.512 85 R HA 0.420 4.760 4.340 0.000 0.000 0.291 85 R C -1.683 174.577 176.300 -0.067 0.000 1.097 85 R CA -0.564 55.521 56.100 -0.025 0.000 0.940 85 R CB 1.608 31.940 30.300 0.053 0.000 1.198 85 R HN 0.598 nan 8.270 nan 0.000 0.429 86 L N 6.796 127.949 121.223 -0.118 0.000 2.282 86 L HA 0.370 4.710 4.340 0.000 0.000 0.287 86 L C -1.741 175.074 176.870 -0.091 0.000 1.075 86 L CA -1.782 53.010 54.840 -0.079 0.000 0.839 86 L CB 1.086 43.097 42.059 -0.081 0.000 1.219 86 L HN 0.266 nan 8.230 nan 0.000 0.434 87 P HA -0.031 nan 4.420 nan 0.000 0.267 87 P C 0.412 177.719 177.300 0.010 0.000 1.200 87 P CA -0.020 63.076 63.100 -0.006 0.000 0.772 87 P CB 0.962 32.670 31.700 0.012 0.000 0.855 88 R N 0.980 121.493 120.500 0.021 0.000 3.749 88 R HA -0.221 4.119 4.340 0.000 0.000 0.476 88 R C 0.503 176.780 176.300 -0.037 0.000 0.814 88 R CA 1.255 57.378 56.100 0.038 0.000 1.494 88 R CB -2.026 28.335 30.300 0.101 0.000 2.164 88 R HN 0.628 nan 8.270 nan 0.000 0.473 89 A N 0.367 123.110 122.820 -0.127 0.000 2.609 89 A HA 0.265 4.585 4.320 0.000 0.000 0.286 89 A C -0.068 177.153 177.584 -0.605 0.000 1.138 89 A CA 0.582 52.413 52.037 -0.344 0.000 0.960 89 A CB -0.135 18.721 19.000 -0.240 0.000 1.208 89 A HN 0.730 nan 8.150 nan 0.000 0.541 90 H N -1.073 117.968 119.070 -0.048 0.000 2.394 90 H HA -0.173 4.383 4.556 0.000 0.000 0.322 90 H C -0.684 174.573 175.328 -0.118 0.000 1.012 90 H CA 0.932 56.951 56.048 -0.047 0.000 1.084 90 H CB -2.656 27.140 29.762 0.057 0.000 1.597 90 H HN 0.402 nan 8.280 nan 0.000 0.375 91 I N 2.597 122.996 120.570 -0.284 0.000 2.497 91 I HA 0.281 4.451 4.170 0.000 0.000 0.284 91 I C -0.347 175.560 176.117 -0.350 0.000 1.060 91 I CA -0.601 60.587 61.300 -0.187 0.000 1.071 91 I CB 1.254 39.181 38.000 -0.121 0.000 1.216 91 I HN 0.456 nan 8.210 nan 0.000 0.442 92 H N 6.554 125.683 119.070 0.098 0.000 2.547 92 H HA 0.502 5.058 4.556 0.000 0.000 0.342 92 H C -1.180 174.244 175.328 0.159 0.000 1.048 92 H CA -0.869 55.255 56.048 0.125 0.000 1.204 92 H CB 2.858 32.710 29.762 0.150 0.000 1.493 92 H HN 0.240 nan 8.280 nan 0.000 0.511 93 L N 3.644 125.023 121.223 0.260 0.000 2.333 93 L HA 0.228 4.568 4.340 0.000 0.000 0.280 93 L C -0.277 176.755 176.870 0.270 0.000 1.004 93 L CA -0.486 54.493 54.840 0.231 0.000 0.820 93 L CB 0.981 43.126 42.059 0.143 0.000 1.247 93 L HN 0.575 nan 8.230 nan 0.000 0.416 94 H N 2.298 121.388 119.070 0.034 0.000 2.595 94 H HA 0.732 5.288 4.556 0.000 0.000 0.313 94 H C -0.280 174.957 175.328 -0.151 0.000 1.023 94 H CA -0.538 55.465 56.048 -0.075 0.000 1.218 94 H CB 1.455 31.169 29.762 -0.081 0.000 1.403 94 H HN 0.668 nan 8.280 nan 0.000 0.477 95 A N 4.800 127.550 122.820 -0.116 0.000 2.292 95 A HA 0.450 4.770 4.320 0.000 0.000 0.319 95 A C -0.320 177.133 177.584 -0.219 0.000 1.206 95 A CA -0.563 51.434 52.037 -0.067 0.000 0.835 95 A CB 0.469 19.503 19.000 0.056 0.000 1.164 95 A HN 0.770 nan 8.150 nan 0.000 0.505 96 H N -0.108 119.030 119.070 0.114 0.000 3.164 96 H HA 0.513 5.069 4.556 0.000 0.000 0.252 96 H C -1.581 173.855 175.328 0.180 0.000 1.619 96 H CA -0.091 56.022 56.048 0.109 0.000 1.642 96 H CB 1.247 31.060 29.762 0.084 0.000 1.612 96 H HN 0.668 nan 8.280 nan 0.000 0.951 97 Y N 0.536 120.933 120.300 0.163 0.000 2.361 97 Y HA 0.209 4.759 4.550 0.000 0.000 0.328 97 Y C -1.124 174.819 175.900 0.071 0.000 1.044 97 Y CA -0.656 57.496 58.100 0.087 0.000 1.085 97 Y CB 1.251 39.736 38.460 0.041 0.000 1.194 97 Y HN 0.401 nan 8.280 nan 0.000 0.438 98 E N 7.433 127.293 120.200 -0.567 0.000 2.183 98 E HA 0.364 4.714 4.350 0.000 0.000 0.271 98 E C -2.745 173.465 176.600 -0.650 0.000 0.919 98 E CA -2.259 53.878 56.400 -0.439 0.000 0.781 98 E CB 1.830 31.406 29.700 -0.207 0.000 1.140 98 E HN 0.399 nan 8.360 nan 0.000 0.402 99 P HA -0.008 nan 4.420 nan 0.000 0.267 99 P C 0.836 178.043 177.300 -0.155 0.000 1.205 99 P CA 0.747 63.717 63.100 -0.218 0.000 0.765 99 P CB 0.680 32.333 31.700 -0.077 0.000 0.828 100 G N 3.800 112.543 108.800 -0.095 0.000 2.507 100 G HA2 -0.320 3.640 3.960 0.000 0.000 0.240 100 G HA3 -0.320 3.640 3.960 0.000 0.000 0.240 100 G C 1.304 176.179 174.900 -0.040 0.000 1.119 100 G CA 0.427 45.504 45.100 -0.038 0.000 0.664 100 G HN 0.473 nan 8.290 nan 0.000 0.516 101 K N 1.092 121.441 120.400 -0.086 0.000 2.005 101 K HA 0.402 4.722 4.320 0.000 0.000 0.206 101 K C 1.735 178.319 176.600 -0.027 0.000 1.044 101 K CA 1.951 58.207 56.287 -0.052 0.000 0.942 101 K CB -0.732 31.732 32.500 -0.060 0.000 0.727 101 K HN 1.734 nan 8.250 nan 0.000 0.439 102 G N 0.306 109.042 108.800 -0.107 0.000 2.265 102 G HA2 -0.121 3.839 3.960 0.000 0.000 0.246 102 G HA3 -0.121 3.839 3.960 0.000 0.000 0.246 102 G C -1.692 173.279 174.900 0.120 0.000 1.299 102 G CA -0.432 44.700 45.100 0.053 0.000 1.117 102 G HN 0.145 nan 8.290 nan 0.000 0.485 103 L N 1.322 122.719 121.223 0.290 0.000 2.369 103 L HA 0.639 4.979 4.340 0.000 0.000 0.279 103 L C 0.659 177.652 176.870 0.206 0.000 1.108 103 L CA -0.097 54.921 54.840 0.297 0.000 0.852 103 L CB 0.809 43.031 42.059 0.272 0.000 1.169 103 L HN 1.499 nan 8.230 nan 0.000 0.452 104 V N 1.609 121.635 119.914 0.185 0.000 2.876 104 V HA 0.729 4.849 4.120 0.000 0.000 0.312 104 V C -0.006 176.198 176.094 0.183 0.000 1.085 104 V CA -0.028 62.367 62.300 0.159 0.000 0.945 104 V CB 1.798 33.690 31.823 0.114 0.000 1.017 104 V HN 0.800 nan 8.190 nan 0.000 0.428 105 T N 0.869 115.523 114.554 0.166 0.000 3.355 105 T HA 0.722 5.072 4.350 0.000 0.000 0.376 105 T C 0.910 175.710 174.700 0.167 0.000 1.683 105 T CA 0.540 62.746 62.100 0.177 0.000 1.269 105 T CB -0.196 68.763 68.868 0.152 0.000 1.158 105 T HN 2.468 nan 8.240 nan 0.000 0.703 106 G N 3.820 112.740 108.800 0.200 0.000 2.833 106 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 106 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 106 G C 0.670 175.617 174.900 0.079 0.000 1.412 106 G CA 0.118 45.292 45.100 0.123 0.000 0.986 106 G HN 0.597 nan 8.290 nan 0.000 0.556 107 K N -0.145 120.292 120.400 0.061 0.000 2.335 107 K HA 0.368 4.688 4.320 0.000 0.000 0.195 107 K C 0.525 177.157 176.600 0.053 0.000 1.058 107 K CA 0.088 56.402 56.287 0.044 0.000 0.988 107 K CB 0.580 33.097 32.500 0.030 0.000 0.880 107 K HN 0.292 nan 8.250 nan 0.000 0.513 108 I N 3.176 123.787 120.570 0.068 0.000 2.441 108 I HA 0.096 4.266 4.170 0.000 0.000 0.287 108 I C -2.401 173.772 176.117 0.093 0.000 1.049 108 I CA -2.689 58.655 61.300 0.072 0.000 1.381 108 I CB 0.395 38.438 38.000 0.073 0.000 1.409 108 I HN -0.111 nan 8.210 nan 0.000 0.523 109 P HA 0.134 nan 4.420 nan 0.000 0.275 109 P C -0.740 176.647 177.300 0.146 0.000 1.228 109 P CA -0.427 62.741 63.100 0.114 0.000 0.786 109 P CB 0.613 32.370 31.700 0.096 0.000 0.927 110 L N 3.719 125.060 121.223 0.197 0.000 2.360 110 L HA 0.335 4.675 4.340 0.000 0.000 0.265 110 L C -0.104 176.958 176.870 0.320 0.000 1.066 110 L CA -0.143 54.853 54.840 0.260 0.000 0.929 110 L CB -0.788 41.449 42.059 0.296 0.000 1.306 110 L HN 0.370 nan 8.230 nan 0.000 0.434 111 T N -0.719 113.954 114.554 0.198 0.000 2.918 111 T HA 0.259 4.609 4.350 0.000 0.000 0.283 111 T C 1.128 175.720 174.700 -0.180 0.000 1.001 111 T CA -0.574 61.568 62.100 0.071 0.000 1.041 111 T CB 1.365 70.242 68.868 0.016 0.000 1.028 111 T HN 0.539 nan 8.240 nan 0.000 0.511 112 K N 0.414 120.349 120.400 -0.774 0.000 2.189 112 K HA -0.225 4.095 4.320 0.000 0.000 0.207 112 K C 1.891 178.341 176.600 -0.250 0.000 1.046 112 K CA 1.748 57.358 56.287 -1.129 0.000 0.928 112 K CB -0.047 31.690 32.500 -1.272 0.000 0.720 112 K HN 0.635 nan 8.250 nan 0.000 0.458 113 E N 0.345 120.438 120.200 -0.180 0.000 2.007 113 E HA -0.231 4.119 4.350 0.000 0.000 0.194 113 E C 2.087 178.745 176.600 0.096 0.000 0.999 113 E CA 1.149 57.522 56.400 -0.045 0.000 0.811 113 E CB -0.415 29.253 29.700 -0.053 0.000 0.762 113 E HN 0.363 nan 8.360 nan 0.000 0.450 114 R N -0.057 120.498 120.500 0.092 0.000 2.103 114 R HA -0.180 4.160 4.340 0.000 0.000 0.242 114 R C 2.409 178.813 176.300 0.173 0.000 1.142 114 R CA 1.423 57.596 56.100 0.122 0.000 0.960 114 R CB -0.449 29.926 30.300 0.124 0.000 0.858 114 R HN 0.137 nan 8.270 nan 0.000 0.439 115 F N 0.415 120.427 119.950 0.103 0.000 2.046 115 F HA -0.220 4.307 4.527 0.000 0.000 0.297 115 F C 1.778 177.615 175.800 0.061 0.000 1.123 115 F CA 1.738 59.808 58.000 0.118 0.000 1.199 115 F CB -0.576 38.561 39.000 0.228 0.000 0.972 115 F HN -0.054 nan 8.300 nan 0.000 0.474 116 F N 0.634 120.715 119.950 0.218 0.000 2.192 116 F HA -0.259 4.268 4.527 0.000 0.000 0.301 116 F C 2.495 178.302 175.800 0.011 0.000 1.079 116 F CA 1.393 59.474 58.000 0.134 0.000 1.303 116 F CB -1.300 37.809 39.000 0.180 0.000 1.024 116 F HN 0.121 nan 8.300 nan 0.000 0.494 117 A N -0.195 122.725 122.820 0.166 0.000 1.845 117 A HA -0.181 4.139 4.320 0.000 0.000 0.215 117 A C 2.117 179.678 177.584 -0.037 0.000 1.195 117 A CA 1.637 53.715 52.037 0.070 0.000 0.616 117 A CB -1.207 17.828 19.000 0.058 0.000 0.832 117 A HN 0.307 nan 8.150 nan 0.000 0.443 118 L N -0.034 121.118 121.223 -0.119 0.000 2.013 118 L HA -0.165 4.175 4.340 0.000 0.000 0.212 118 L C 2.731 179.440 176.870 -0.270 0.000 1.073 118 L CA 2.414 57.138 54.840 -0.193 0.000 0.753 118 L CB -1.025 40.881 42.059 -0.255 0.000 0.890 118 L HN 0.399 nan 8.230 nan 0.000 0.432 119 A N -0.924 121.608 122.820 -0.479 0.000 1.892 119 A HA -0.282 4.038 4.320 0.000 0.000 0.218 119 A C 2.106 179.537 177.584 -0.256 0.000 1.188 119 A CA 2.123 53.835 52.037 -0.543 0.000 0.631 119 A CB -0.980 17.337 19.000 -1.139 0.000 0.822 119 A HN 0.573 nan 8.150 nan 0.000 0.447 120 D N -0.663 119.679 120.400 -0.096 0.000 2.087 120 D HA -0.150 4.490 4.640 0.000 0.000 0.192 120 D C 2.228 178.508 176.300 -0.033 0.000 0.993 120 D CA 1.152 55.193 54.000 0.068 0.000 0.828 120 D CB -0.330 40.552 40.800 0.137 0.000 0.968 120 D HN 0.273 nan 8.370 nan 0.000 0.448 121 R N 0.844 121.317 120.500 -0.045 0.000 2.134 121 R HA -0.188 4.152 4.340 0.000 0.000 0.248 121 R C 2.186 178.436 176.300 -0.085 0.000 1.143 121 R CA 1.400 57.466 56.100 -0.056 0.000 0.957 121 R CB -0.967 29.302 30.300 -0.052 0.000 0.867 121 R HN 0.185 nan 8.270 nan 0.000 0.441 122 A N 1.151 123.916 122.820 -0.093 0.000 1.855 122 A HA -0.146 4.174 4.320 0.000 0.000 0.215 122 A C 2.338 179.771 177.584 -0.251 0.000 1.191 122 A CA 1.320 53.308 52.037 -0.082 0.000 0.613 122 A CB -0.552 18.472 19.000 0.040 0.000 0.829 122 A HN 0.261 nan 8.150 nan 0.000 0.442 123 R N 0.027 120.262 120.500 -0.441 0.000 2.096 123 R HA -0.205 4.135 4.340 0.000 0.000 0.240 123 R C 2.025 178.059 176.300 -0.442 0.000 1.139 123 R CA 2.060 57.634 56.100 -0.877 0.000 0.952 123 R CB -0.315 29.669 30.300 -0.528 0.000 0.854 123 R HN 0.723 nan 8.270 nan 0.000 0.436 124 E N -0.714 119.350 120.200 -0.227 0.000 2.107 124 E HA -0.128 4.222 4.350 0.000 0.000 0.191 124 E C 1.756 178.273 176.600 -0.139 0.000 0.982 124 E CA 1.101 57.414 56.400 -0.144 0.000 0.809 124 E CB 0.010 29.661 29.700 -0.082 0.000 0.756 124 E HN 0.454 nan 8.360 nan 0.000 0.459 125 A N 0.322 123.060 122.820 -0.138 0.000 2.095 125 A HA 0.134 4.454 4.320 0.000 0.000 0.212 125 A C 1.904 179.406 177.584 -0.137 0.000 1.162 125 A CA 0.295 52.260 52.037 -0.121 0.000 0.753 125 A CB 0.166 19.109 19.000 -0.095 0.000 0.840 125 A HN 0.119 nan 8.150 nan 0.000 0.468 126 L N -1.205 119.936 121.223 -0.136 0.000 2.701 126 L HA 0.343 4.683 4.340 0.000 0.000 0.238 126 L C 1.068 177.967 176.870 0.047 0.000 1.106 126 L CA 0.023 54.830 54.840 -0.054 0.000 0.898 126 L CB 0.370 42.456 42.059 0.045 0.000 1.188 126 L HN 0.320 nan 8.230 nan 0.000 0.508 127 A N -0.750 122.032 122.820 -0.064 0.000 2.440 127 A HA 0.225 4.545 4.320 0.000 0.000 0.251 127 A C 0.237 177.909 177.584 0.146 0.000 1.089 127 A CA -0.064 52.034 52.037 0.102 0.000 0.779 127 A CB 0.107 19.040 19.000 -0.111 0.000 1.022 127 A HN 0.209 nan 8.150 nan 0.000 0.492 128 F N 1.436 121.401 119.950 0.025 0.000 2.387 128 F HA 0.376 4.903 4.527 0.000 0.000 0.294 128 F C 1.433 177.240 175.800 0.012 0.000 1.093 128 F CA 1.083 59.093 58.000 0.016 0.000 1.420 128 F CB -0.126 38.891 39.000 0.029 0.000 1.086 128 F HN 0.683 nan 8.300 nan 0.000 0.531 129 A N 0.000 122.949 122.820 0.214 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.109 52.037 0.121 0.000 0.836 129 A CB 0.000 19.069 19.000 0.114 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486