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 3byt_1_H DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSXXXX DATA SEQUENCE XXHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.235 63.200 0.059 0.000 0.593 3 Q N 3.060 122.917 119.800 0.095 0.000 2.394 3 Q HA 0.622 4.962 4.340 -0.000 0.000 0.248 3 Q C -2.310 173.812 176.000 0.203 0.000 0.992 3 Q CA -1.238 54.636 55.803 0.119 0.000 0.888 3 Q CB 0.014 28.796 28.738 0.074 0.000 1.257 3 Q HN 0.284 nan 8.270 nan 0.000 0.462 4 P HA 0.202 nan 4.420 nan 0.000 0.282 4 P C -0.911 176.498 177.300 0.182 0.000 1.259 4 P CA -0.511 62.679 63.100 0.150 0.000 0.826 4 P CB 0.806 32.552 31.700 0.076 0.000 1.064 5 D N 1.482 121.837 120.400 -0.074 0.000 2.378 5 D HA 0.155 4.794 4.640 -0.000 0.000 0.238 5 D C -1.784 174.163 176.300 -0.588 0.000 1.180 5 D CA -0.485 53.222 54.000 -0.488 0.000 0.895 5 D CB -0.524 40.008 40.800 -0.446 0.000 1.192 5 D HN 0.278 nan 8.370 nan 0.000 0.438 6 P HA 0.316 nan 4.420 nan 0.000 0.286 6 P C -0.504 176.522 177.300 -0.456 0.000 1.293 6 P CA -0.307 62.302 63.100 -0.819 0.000 0.770 6 P CB 0.657 31.615 31.700 -1.237 0.000 1.206 7 M N -1.551 117.884 119.600 -0.275 0.000 2.644 7 M HA 0.305 4.785 4.480 -0.000 0.000 0.273 7 M C -1.941 174.305 176.300 -0.090 0.000 1.253 7 M CA -1.837 53.373 55.300 -0.149 0.000 0.852 7 M CB 1.945 34.487 32.600 -0.097 0.000 1.708 7 M HN 0.080 nan 8.290 nan 0.000 0.471 8 P HA -0.272 nan 4.420 nan 0.000 0.224 8 P C 0.130 177.432 177.300 0.003 0.000 1.130 8 P CA 2.138 65.234 63.100 -0.006 0.000 0.976 8 P CB -0.166 31.536 31.700 0.003 0.000 0.781 9 D N -1.091 119.310 120.400 0.001 0.000 2.178 9 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 9 D C 1.556 177.865 176.300 0.015 0.000 0.974 9 D CA 1.031 55.041 54.000 0.017 0.000 0.841 9 D CB -0.729 40.082 40.800 0.018 0.000 0.953 9 D HN 0.331 nan 8.370 nan 0.000 0.478 10 D N 0.298 120.693 120.400 -0.008 0.000 2.221 10 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 10 D C 0.522 176.826 176.300 0.005 0.000 0.982 10 D CA 0.696 54.702 54.000 0.011 0.000 0.857 10 D CB 0.246 41.029 40.800 -0.029 0.000 0.934 10 D HN 0.285 nan 8.370 nan 0.000 0.475 11 L N 1.190 122.411 121.223 -0.003 0.000 2.282 11 L HA 0.223 4.563 4.340 -0.000 0.000 0.288 11 L C 0.173 177.100 176.870 0.095 0.000 1.033 11 L CA -0.525 54.341 54.840 0.044 0.000 0.807 11 L CB 1.248 43.356 42.059 0.081 0.000 1.209 11 L HN -0.080 nan 8.230 nan 0.000 0.423 12 H N 2.491 121.666 119.070 0.174 0.000 2.897 12 H HA 0.032 4.588 4.556 0.000 0.000 0.347 12 H C -0.460 174.948 175.328 0.134 0.000 1.068 12 H CA 0.015 56.153 56.048 0.150 0.000 1.426 12 H CB 0.653 30.509 29.762 0.156 0.000 1.410 12 H HN 0.238 nan 8.280 nan 0.000 0.597 13 K N 1.418 121.976 120.400 0.264 0.000 2.263 13 K HA 0.067 4.386 4.320 -0.000 0.000 0.272 13 K C 0.806 177.512 176.600 0.178 0.000 1.033 13 K CA -0.290 56.109 56.287 0.185 0.000 0.884 13 K CB 1.280 33.867 32.500 0.146 0.000 1.107 13 K HN 0.664 nan 8.250 nan 0.000 0.460 14 S N 0.869 116.669 115.700 0.167 0.000 2.402 14 S HA -0.248 4.222 4.470 -0.000 0.000 0.233 14 S C 1.759 176.467 174.600 0.180 0.000 1.030 14 S CA 1.726 60.032 58.200 0.177 0.000 1.003 14 S CB -0.408 62.888 63.200 0.160 0.000 0.813 14 S HN 0.572 nan 8.310 nan 0.000 0.477 15 S N 1.705 117.483 115.700 0.130 0.000 2.447 15 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 15 S C 1.411 176.064 174.600 0.088 0.000 1.006 15 S CA 0.732 58.988 58.200 0.093 0.000 0.957 15 S CB -0.576 62.666 63.200 0.071 0.000 0.773 15 S HN 0.716 nan 8.310 nan 0.000 0.507 16 E N 0.097 120.370 120.200 0.122 0.000 2.445 16 E HA 0.192 4.541 4.350 -0.000 0.000 0.189 16 E C -0.745 175.948 176.600 0.155 0.000 1.069 16 E CA -0.215 56.256 56.400 0.118 0.000 0.871 16 E CB 0.074 29.854 29.700 0.134 0.000 0.991 16 E HN 0.608 nan 8.360 nan 0.000 0.481 17 F N 1.400 121.356 119.950 0.010 0.000 2.403 17 F HA 0.168 4.695 4.527 0.000 0.000 0.355 17 F C 0.820 176.610 175.800 -0.016 0.000 1.119 17 F CA -0.898 57.096 58.000 -0.011 0.000 1.007 17 F CB 1.194 40.172 39.000 -0.036 0.000 1.194 17 F HN -0.209 nan 8.300 nan 0.000 0.443 18 T N 1.362 115.547 114.554 -0.616 0.000 3.069 18 T HA 0.385 4.735 4.350 -0.000 0.000 0.252 18 T C 1.017 175.336 174.700 -0.634 0.000 1.053 18 T CA 0.254 62.062 62.100 -0.487 0.000 0.964 18 T CB -0.227 68.509 68.868 -0.220 0.000 1.005 18 T HN 0.593 nan 8.240 nan 0.000 0.532 19 G N 0.994 109.109 108.800 -1.141 0.000 2.624 19 G HA2 0.440 4.400 3.960 -0.000 0.000 0.217 19 G HA3 0.440 4.400 3.960 -0.000 0.000 0.217 19 G C -0.642 173.943 174.900 -0.524 0.000 1.506 19 G CA -0.461 44.243 45.100 -0.659 0.000 1.072 19 G HN 0.293 nan 8.290 nan 0.000 0.568 20 T N 1.040 115.459 114.554 -0.225 0.000 2.853 20 T HA 0.192 4.541 4.350 -0.000 0.000 0.317 20 T C 1.189 175.836 174.700 -0.089 0.000 1.059 20 T CA -0.296 61.642 62.100 -0.271 0.000 0.954 20 T CB 1.110 69.737 68.868 -0.400 0.000 0.994 20 T HN 0.356 nan 8.240 nan 0.000 0.479 21 M N 3.225 122.832 119.600 0.011 0.000 2.530 21 M HA 0.032 4.512 4.480 -0.000 0.000 0.261 21 M C 2.075 178.297 176.300 -0.129 0.000 1.067 21 M CA 1.293 56.600 55.300 0.011 0.000 1.071 21 M CB -0.493 32.154 32.600 0.080 0.000 1.405 21 M HN 0.656 nan 8.290 nan 0.000 0.478 22 G N -0.313 108.352 108.800 -0.224 0.000 2.498 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 22 G C 1.377 176.255 174.900 -0.038 0.000 1.119 22 G CA 0.753 45.788 45.100 -0.110 0.000 0.766 22 G HN 0.486 nan 8.290 nan 0.000 0.552 23 N N -0.167 118.480 118.700 -0.087 0.000 2.376 23 N HA -0.000 4.740 4.740 -0.000 0.000 0.177 23 N C 1.977 177.482 175.510 -0.009 0.000 1.024 23 N CA 0.777 53.840 53.050 0.022 0.000 0.893 23 N CB -0.112 38.445 38.487 0.116 0.000 0.980 23 N HN 0.332 nan 8.380 nan 0.000 0.439 24 M N 1.563 120.903 119.600 -0.433 0.000 2.098 24 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 24 M C 1.948 177.997 176.300 -0.419 0.000 1.072 24 M CA 1.582 56.437 55.300 -0.741 0.000 1.133 24 M CB -0.227 31.607 32.600 -1.277 0.000 1.344 24 M HN -0.137 nan 8.290 nan 0.000 0.414 25 K N -1.219 118.995 120.400 -0.310 0.000 2.173 25 K HA -0.277 4.043 4.320 -0.000 0.000 0.207 25 K C 2.033 178.725 176.600 0.152 0.000 1.046 25 K CA 1.916 58.231 56.287 0.046 0.000 0.929 25 K CB -0.569 32.032 32.500 0.169 0.000 0.720 25 K HN 0.520 nan 8.250 nan 0.000 0.453 26 Y N 1.142 121.435 120.300 -0.012 0.000 2.256 26 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 26 Y C 1.420 177.264 175.900 -0.095 0.000 1.155 26 Y CA 1.459 59.524 58.100 -0.059 0.000 1.203 26 Y CB 0.006 38.413 38.460 -0.089 0.000 0.980 26 Y HN 0.037 nan 8.280 nan 0.000 0.530 27 L N -1.438 119.791 121.223 0.010 0.000 2.552 27 L HA -0.122 4.218 4.340 -0.000 0.000 0.227 27 L C 0.784 177.460 176.870 -0.324 0.000 1.146 27 L CA 1.083 55.855 54.840 -0.113 0.000 0.858 27 L CB -0.311 41.664 42.059 -0.141 0.000 0.969 27 L HN 0.310 nan 8.230 nan 0.000 0.451 28 Y N -2.830 117.608 120.300 0.232 0.000 2.459 28 Y HA 0.130 4.680 4.550 -0.000 0.000 0.271 28 Y C 0.566 176.623 175.900 0.262 0.000 1.063 28 Y CA -0.845 57.431 58.100 0.293 0.000 1.216 28 Y CB 0.759 39.424 38.460 0.341 0.000 1.335 28 Y HN -0.088 nan 8.280 nan 0.000 0.550 29 D N 2.118 122.711 120.400 0.321 0.000 2.402 29 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 29 D C -0.335 176.094 176.300 0.215 0.000 1.226 29 D CA 0.353 54.498 54.000 0.242 0.000 0.918 29 D CB -0.126 40.788 40.800 0.192 0.000 1.043 29 D HN 0.225 nan 8.370 nan 0.000 0.506 30 D N 2.857 123.416 120.400 0.265 0.000 2.829 30 D HA -0.314 4.326 4.640 -0.000 0.000 0.219 30 D C -1.331 175.140 176.300 0.286 0.000 1.239 30 D CA 1.018 55.207 54.000 0.314 0.000 0.685 30 D CB -1.029 39.907 40.800 0.227 0.000 0.950 30 D HN 0.484 nan 8.370 nan 0.000 0.398 31 H N 1.234 120.404 119.070 0.167 0.000 2.744 31 H HA 0.583 5.139 4.556 0.000 0.000 0.339 31 H C -1.159 174.214 175.328 0.075 0.000 1.004 31 H CA -0.570 55.450 56.048 -0.046 0.000 1.257 31 H CB 0.496 30.118 29.762 -0.234 0.000 1.552 31 H HN 0.208 nan 8.280 nan 0.000 0.522 32 Y N 1.618 121.633 120.300 -0.475 0.000 2.638 32 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 32 Y C -2.233 173.391 175.900 -0.459 0.000 1.182 32 Y CA -1.303 56.484 58.100 -0.521 0.000 1.102 32 Y CB 0.068 38.240 38.460 -0.480 0.000 1.343 32 Y HN 0.311 nan 8.280 nan 0.000 0.463 33 V N 2.185 121.839 119.914 -0.434 0.000 2.532 33 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 33 V C -0.373 175.576 176.094 -0.242 0.000 1.041 33 V CA -0.293 61.829 62.300 -0.296 0.000 0.926 33 V CB 1.466 33.119 31.823 -0.283 0.000 0.992 33 V HN 0.821 nan 8.190 nan 0.000 0.457 34 S N 2.729 118.388 115.700 -0.068 0.000 2.668 34 S HA 0.799 5.269 4.470 -0.000 0.000 0.277 34 S C -0.850 173.787 174.600 0.062 0.000 1.170 34 S CA -0.003 58.239 58.200 0.071 0.000 0.994 34 S CB 1.310 64.693 63.200 0.306 0.000 1.051 34 S HN 1.278 nan 8.310 nan 0.000 0.484 35 A N 3.589 126.424 122.820 0.026 0.000 2.359 35 A HA 0.754 5.074 4.320 -0.000 0.000 0.303 35 A C -0.315 177.270 177.584 0.002 0.000 1.066 35 A CA -0.626 51.408 52.037 -0.004 0.000 0.730 35 A CB 1.485 20.443 19.000 -0.070 0.000 1.211 35 A HN 0.647 nan 8.150 nan 0.000 0.439 36 T N 2.023 116.577 114.554 -0.000 0.000 2.767 36 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 36 T C -0.037 174.557 174.700 -0.176 0.000 0.963 36 T CA -0.201 61.872 62.100 -0.046 0.000 1.019 36 T CB 0.565 69.422 68.868 -0.019 0.000 0.923 36 T HN 0.908 nan 8.240 nan 0.000 0.468 37 K N 1.837 122.035 120.400 -0.336 0.000 4.326 37 K HA -0.102 4.218 4.320 -0.000 0.000 0.299 37 K C -0.752 175.775 176.600 -0.122 0.000 1.005 37 K CA 0.060 56.081 56.287 -0.444 0.000 0.935 37 K CB -1.651 30.514 32.500 -0.557 0.000 1.551 37 K HN 0.536 nan 8.250 nan 0.000 0.438 38 V N -0.673 119.233 119.914 -0.014 0.000 2.876 38 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 38 V C -0.433 175.793 176.094 0.220 0.000 1.085 38 V CA -0.994 61.368 62.300 0.104 0.000 0.945 38 V CB 1.905 33.802 31.823 0.123 0.000 1.017 38 V HN 0.401 nan 8.190 nan 0.000 0.428 39 K N 2.401 122.921 120.400 0.200 0.000 2.182 39 K HA 0.632 4.952 4.320 -0.000 0.000 0.262 39 K C 0.493 177.065 176.600 -0.046 0.000 0.957 39 K CA -0.153 56.216 56.287 0.138 0.000 0.842 39 K CB 1.670 34.205 32.500 0.058 0.000 1.099 39 K HN 1.176 nan 8.250 nan 0.000 0.438 40 S N 1.298 116.801 115.700 -0.329 0.000 2.569 40 S HA 0.007 4.477 4.470 -0.000 0.000 0.274 40 S C 0.939 175.332 174.600 -0.344 0.000 1.353 40 S CA -0.203 57.538 58.200 -0.765 0.000 1.023 40 S CB 0.944 63.785 63.200 -0.597 0.000 0.876 40 S HN 0.530 nan 8.310 nan 0.000 0.540 41 V N -2.885 116.839 119.914 -0.316 0.000 3.485 41 V HA 0.472 4.592 4.120 -0.000 0.000 0.280 41 V C 0.038 176.067 176.094 -0.108 0.000 1.495 41 V CA 0.427 62.639 62.300 -0.146 0.000 1.018 41 V CB -0.534 31.242 31.823 -0.079 0.000 0.818 41 V HN 0.929 nan 8.190 nan 0.000 0.436 42 D N 0.180 120.495 120.400 -0.141 0.000 2.871 42 D HA 0.411 5.051 4.640 -0.000 0.000 0.330 42 D C -1.608 174.628 176.300 -0.107 0.000 1.364 42 D CA -0.007 53.945 54.000 -0.080 0.000 0.759 42 D CB 1.518 42.303 40.800 -0.026 0.000 1.325 42 D HN 0.522 nan 8.370 nan 0.000 0.452 43 K N -0.611 119.756 120.400 -0.054 0.000 2.578 43 K HA 0.486 4.806 4.320 -0.000 0.000 0.287 43 K C -0.820 175.813 176.600 0.054 0.000 1.010 43 K CA -0.886 55.370 56.287 -0.051 0.000 0.889 43 K CB 1.357 33.813 32.500 -0.074 0.000 1.514 43 K HN 0.279 nan 8.250 nan 0.000 0.424 44 F N 1.182 121.045 119.950 -0.145 0.000 2.435 44 F HA 0.386 4.913 4.527 -0.000 0.000 0.233 44 F C 0.595 176.324 175.800 -0.118 0.000 1.206 44 F CA -0.663 57.282 58.000 -0.092 0.000 0.972 44 F CB 0.223 39.178 39.000 -0.077 0.000 1.024 44 F HN 0.324 nan 8.300 nan 0.000 0.623 45 L N 0.497 121.572 121.223 -0.247 0.000 2.394 45 L HA 0.015 4.355 4.340 -0.000 0.000 0.229 45 L C 1.575 178.261 176.870 -0.306 0.000 1.225 45 L CA 0.249 54.847 54.840 -0.403 0.000 0.829 45 L CB -0.051 41.687 42.059 -0.535 0.000 1.195 45 L HN 0.523 nan 8.230 nan 0.000 0.548 46 A N -0.774 121.887 122.820 -0.265 0.000 2.119 46 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 46 A C 1.266 178.821 177.584 -0.049 0.000 1.152 46 A CA 1.039 53.007 52.037 -0.115 0.000 0.708 46 A CB -0.856 18.124 19.000 -0.033 0.000 0.805 46 A HN 0.904 nan 8.150 nan 0.000 0.460 47 H N -0.788 118.279 119.070 -0.006 0.000 2.503 47 H HA 0.495 5.051 4.556 -0.000 0.000 0.296 47 H C -0.647 174.678 175.328 -0.004 0.000 1.097 47 H CA -0.313 55.736 56.048 0.002 0.000 1.055 47 H CB -0.426 29.339 29.762 0.006 0.000 1.580 47 H HN 0.510 nan 8.280 nan 0.000 0.546 48 D N -0.390 119.976 120.400 -0.056 0.000 2.615 48 D HA 0.519 5.159 4.640 -0.000 0.000 0.267 48 D C -1.149 175.109 176.300 -0.070 0.000 1.236 48 D CA -0.909 53.059 54.000 -0.055 0.000 0.839 48 D CB 1.603 42.338 40.800 -0.108 0.000 1.380 48 D HN 0.165 nan 8.370 nan 0.000 0.433 49 L N -0.584 120.587 121.223 -0.087 0.000 2.415 49 L HA 0.668 5.008 4.340 -0.000 0.000 0.256 49 L C -0.939 175.815 176.870 -0.194 0.000 1.010 49 L CA -0.939 53.820 54.840 -0.136 0.000 0.826 49 L CB 2.251 44.252 42.059 -0.095 0.000 1.405 49 L HN 0.463 nan 8.230 nan 0.000 0.410 50 I N 0.583 120.970 120.570 -0.304 0.000 2.647 50 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 50 I C -1.451 174.472 176.117 -0.325 0.000 1.078 50 I CA -0.393 60.748 61.300 -0.266 0.000 1.048 50 I CB 2.279 40.117 38.000 -0.269 0.000 1.239 50 I HN 0.355 nan 8.210 nan 0.000 0.421 51 Y N 3.165 123.408 120.300 -0.096 0.000 2.512 51 Y HA 0.363 4.913 4.550 -0.000 0.000 0.348 51 Y C 0.131 176.028 175.900 -0.005 0.000 0.990 51 Y CA -1.105 56.971 58.100 -0.040 0.000 1.033 51 Y CB 1.434 39.867 38.460 -0.044 0.000 1.259 51 Y HN 0.385 nan 8.280 nan 0.000 0.461 52 N N 3.254 122.056 118.700 0.169 0.000 3.103 52 N HA 0.122 4.862 4.740 -0.000 0.000 0.305 52 N C -0.955 174.641 175.510 0.143 0.000 1.232 52 N CA 0.269 53.400 53.050 0.135 0.000 1.190 52 N CB -0.177 38.366 38.487 0.092 0.000 1.461 52 N HN 0.377 nan 8.380 nan 0.000 0.538 53 I N 0.621 121.286 120.570 0.160 0.000 2.315 53 I HA 0.193 4.362 4.170 -0.000 0.000 0.291 53 I C 0.761 177.029 176.117 0.252 0.000 1.006 53 I CA -0.389 61.005 61.300 0.157 0.000 1.265 53 I CB 0.686 38.752 38.000 0.110 0.000 1.387 53 I HN -0.044 nan 8.210 nan 0.000 0.475 54 S N 4.158 119.936 115.700 0.130 0.000 2.578 54 S HA 0.164 4.634 4.470 -0.000 0.000 0.283 54 S C -0.048 174.429 174.600 -0.205 0.000 1.195 54 S CA -0.600 57.591 58.200 -0.014 0.000 1.050 54 S CB 1.262 64.433 63.200 -0.047 0.000 1.012 54 S HN 0.529 nan 8.310 nan 0.000 0.511 55 D N 1.952 121.901 120.400 -0.752 0.000 2.554 55 D HA -0.024 4.616 4.640 -0.000 0.000 0.251 55 D C 0.865 176.983 176.300 -0.304 0.000 1.213 55 D CA 0.349 53.881 54.000 -0.780 0.000 0.900 55 D CB 0.552 40.827 40.800 -0.875 0.000 1.135 55 D HN 0.269 nan 8.370 nan 0.000 0.522 56 K N 4.223 124.508 120.400 -0.193 0.000 1.965 56 K HA -0.141 4.179 4.320 -0.000 0.000 0.214 56 K C 1.749 178.293 176.600 -0.094 0.000 1.046 56 K CA 1.508 57.731 56.287 -0.106 0.000 0.944 56 K CB -0.048 32.411 32.500 -0.068 0.000 0.726 56 K HN 0.375 nan 8.250 nan 0.000 0.441 57 K N -0.411 119.930 120.400 -0.098 0.000 2.020 57 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 57 K C 0.969 177.531 176.600 -0.063 0.000 1.050 57 K CA 0.896 57.145 56.287 -0.064 0.000 0.929 57 K CB -0.170 32.301 32.500 -0.049 0.000 0.714 57 K HN 0.065 nan 8.250 nan 0.000 0.443 58 L N 0.102 121.270 121.223 -0.093 0.000 2.216 58 L HA 0.241 4.581 4.340 -0.000 0.000 0.260 58 L C 0.068 176.866 176.870 -0.121 0.000 1.036 58 L CA -0.346 54.446 54.840 -0.079 0.000 0.914 58 L CB 1.590 43.620 42.059 -0.047 0.000 1.501 58 L HN -0.052 nan 8.230 nan 0.000 0.485 59 K N 1.163 121.507 120.400 -0.093 0.000 2.965 59 K HA 0.199 4.519 4.320 -0.000 0.000 0.216 59 K C 0.426 176.968 176.600 -0.096 0.000 1.164 59 K CA -0.187 56.036 56.287 -0.107 0.000 1.153 59 K CB 0.116 32.577 32.500 -0.066 0.000 1.045 59 K HN 0.348 nan 8.250 nan 0.000 0.460 60 N N 0.967 119.600 118.700 -0.113 0.000 2.457 60 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 60 N C -0.042 175.592 175.510 0.207 0.000 1.050 60 N CA 0.704 53.784 53.050 0.050 0.000 0.906 60 N CB 0.059 38.650 38.487 0.174 0.000 0.968 60 N HN 0.370 nan 8.380 nan 0.000 0.445 61 Y N -3.639 116.715 120.300 0.090 0.000 2.573 61 Y HA 0.387 4.936 4.550 -0.000 0.000 0.328 61 Y C -0.629 175.292 175.900 0.036 0.000 1.170 61 Y CA -1.182 56.959 58.100 0.068 0.000 1.078 61 Y CB 0.442 38.944 38.460 0.071 0.000 1.341 61 Y HN -0.358 nan 8.280 nan 0.000 0.459 62 D N 1.157 121.701 120.400 0.240 0.000 2.423 62 D HA 0.178 4.818 4.640 -0.000 0.000 0.208 62 D C -0.556 175.882 176.300 0.229 0.000 1.068 62 D CA 0.686 54.792 54.000 0.175 0.000 0.860 62 D CB 0.604 41.462 40.800 0.096 0.000 0.992 62 D HN 0.511 nan 8.370 nan 0.000 0.504 63 K N 0.694 121.257 120.400 0.271 0.000 2.581 63 K HA 0.415 4.735 4.320 -0.000 0.000 0.249 63 K C -1.267 175.421 176.600 0.147 0.000 0.966 63 K CA -0.466 55.950 56.287 0.214 0.000 0.811 63 K CB 3.302 35.958 32.500 0.259 0.000 1.223 63 K HN -0.261 nan 8.250 nan 0.000 0.438 64 V N 2.546 122.466 119.914 0.010 0.000 2.667 64 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 64 V C -0.316 175.632 176.094 -0.243 0.000 1.048 64 V CA -0.799 61.390 62.300 -0.185 0.000 0.928 64 V CB 1.907 33.586 31.823 -0.239 0.000 1.004 64 V HN 0.568 nan 8.190 nan 0.000 0.444 65 K N 2.194 122.348 120.400 -0.410 0.000 2.640 65 K HA 0.343 4.663 4.320 -0.000 0.000 0.245 65 K C -1.018 175.379 176.600 -0.338 0.000 0.962 65 K CA -0.177 55.778 56.287 -0.554 0.000 0.896 65 K CB 1.773 33.566 32.500 -1.179 0.000 1.147 65 K HN 0.780 nan 8.250 nan 0.000 0.445 66 T N 2.994 117.433 114.554 -0.192 0.000 2.733 66 T HA 0.192 4.542 4.350 -0.000 0.000 0.294 66 T C -0.630 173.983 174.700 -0.145 0.000 0.956 66 T CA -0.370 61.648 62.100 -0.136 0.000 0.987 66 T CB 0.495 69.325 68.868 -0.064 0.000 0.920 66 T HN 0.652 nan 8.240 nan 0.000 0.470 67 E N 5.792 125.850 120.200 -0.236 0.000 2.191 67 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 67 E C -0.813 175.741 176.600 -0.077 0.000 0.972 67 E CA -0.888 55.403 56.400 -0.181 0.000 0.804 67 E CB 0.737 30.271 29.700 -0.277 0.000 1.110 67 E HN 0.340 nan 8.360 nan 0.000 0.394 68 L N 3.518 124.776 121.223 0.058 0.000 2.341 68 L HA 0.258 4.598 4.340 -0.000 0.000 0.267 68 L C 0.846 177.762 176.870 0.077 0.000 1.022 68 L CA -0.512 54.375 54.840 0.079 0.000 0.844 68 L CB 0.840 42.954 42.059 0.091 0.000 1.436 68 L HN 0.743 nan 8.230 nan 0.000 0.483 69 L N 0.768 122.021 121.223 0.050 0.000 2.529 69 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 69 L C -0.267 176.567 176.870 -0.060 0.000 1.113 69 L CA 0.665 55.502 54.840 -0.006 0.000 0.861 69 L CB -0.629 41.429 42.059 -0.002 0.000 1.012 69 L HN 0.955 nan 8.230 nan 0.000 0.461 70 N N -3.551 115.148 118.700 -0.000 0.000 4.310 70 N HA -0.045 4.695 4.740 -0.000 0.000 0.212 70 N C -0.078 175.484 175.510 0.087 0.000 1.277 70 N CA -0.058 52.999 53.050 0.012 0.000 0.854 70 N CB -0.222 38.260 38.487 -0.010 0.000 1.480 70 N HN -0.028 nan 8.380 nan 0.000 0.489 71 E N -0.833 119.419 120.200 0.085 0.000 2.418 71 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 71 E C -0.071 176.563 176.600 0.058 0.000 1.026 71 E CA 0.729 57.180 56.400 0.086 0.000 0.862 71 E CB -0.028 29.711 29.700 0.064 0.000 0.799 71 E HN 0.505 nan 8.360 nan 0.000 0.518 72 D N 0.580 121.007 120.400 0.045 0.000 2.144 72 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 72 D C 1.888 178.219 176.300 0.051 0.000 0.978 72 D CA 0.610 54.628 54.000 0.029 0.000 0.833 72 D CB 0.156 40.964 40.800 0.013 0.000 0.961 72 D HN 0.271 nan 8.370 nan 0.000 0.470 73 L N 0.755 122.040 121.223 0.103 0.000 2.072 73 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 73 L C 2.530 179.551 176.870 0.251 0.000 1.079 73 L CA 0.870 55.838 54.840 0.214 0.000 0.752 73 L CB -1.069 41.122 42.059 0.220 0.000 0.906 73 L HN -0.061 nan 8.230 nan 0.000 0.436 74 A N -0.455 122.461 122.820 0.159 0.000 1.930 74 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 74 A C 2.282 179.922 177.584 0.094 0.000 1.175 74 A CA 1.156 53.274 52.037 0.136 0.000 0.627 74 A CB -0.229 18.820 19.000 0.082 0.000 0.815 74 A HN 0.174 nan 8.150 nan 0.000 0.443 75 K N 0.268 120.698 120.400 0.051 0.000 1.987 75 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 75 K C 1.971 178.555 176.600 -0.028 0.000 1.051 75 K CA 2.006 58.297 56.287 0.007 0.000 0.942 75 K CB -0.687 31.810 32.500 -0.006 0.000 0.722 75 K HN 0.619 nan 8.250 nan 0.000 0.444 76 K N -0.359 119.989 120.400 -0.086 0.000 2.089 76 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 76 K C 1.886 178.268 176.600 -0.363 0.000 1.048 76 K CA 1.901 58.021 56.287 -0.278 0.000 0.926 76 K CB -0.146 32.080 32.500 -0.457 0.000 0.714 76 K HN 0.197 nan 8.250 nan 0.000 0.448 77 Y N -0.270 120.046 120.300 0.027 0.000 2.458 77 Y HA 0.167 4.717 4.550 -0.000 0.000 0.254 77 Y C 1.913 177.835 175.900 0.037 0.000 1.120 77 Y CA -0.064 58.064 58.100 0.046 0.000 1.282 77 Y CB 0.171 38.674 38.460 0.072 0.000 1.109 77 Y HN -0.028 nan 8.280 nan 0.000 0.526 78 K N 0.571 121.048 120.400 0.129 0.000 2.148 78 K HA -0.287 4.033 4.320 -0.000 0.000 0.213 78 K C 0.440 177.053 176.600 0.021 0.000 1.050 78 K CA 2.405 58.719 56.287 0.044 0.000 0.932 78 K CB -0.070 32.436 32.500 0.010 0.000 0.717 78 K HN 0.278 nan 8.250 nan 0.000 0.462 79 D N -0.662 119.757 120.400 0.032 0.000 2.500 79 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 79 D C -0.239 176.091 176.300 0.049 0.000 1.140 79 D CA -0.010 54.005 54.000 0.025 0.000 0.830 79 D CB 0.389 41.193 40.800 0.007 0.000 1.055 79 D HN 0.119 nan 8.370 nan 0.000 0.512 80 E N 0.898 121.142 120.200 0.074 0.000 2.437 80 E HA 0.031 4.381 4.350 -0.000 0.000 0.263 80 E C -0.125 176.564 176.600 0.149 0.000 1.030 80 E CA 0.153 56.616 56.400 0.106 0.000 0.934 80 E CB 1.641 31.413 29.700 0.120 0.000 0.943 80 E HN -0.146 nan 8.360 nan 0.000 0.444 81 V N 4.488 124.494 119.914 0.153 0.000 2.408 81 V HA 0.121 4.241 4.120 -0.000 0.000 0.267 81 V C 0.459 176.692 176.094 0.232 0.000 1.047 81 V CA -0.214 62.193 62.300 0.179 0.000 0.937 81 V CB 0.858 32.789 31.823 0.181 0.000 0.999 81 V HN 0.428 nan 8.190 nan 0.000 0.472 82 V N 2.357 122.392 119.914 0.202 0.000 3.158 82 V HA 0.776 4.896 4.120 -0.000 0.000 0.315 82 V C -0.741 175.403 176.094 0.083 0.000 1.148 82 V CA -1.026 61.383 62.300 0.180 0.000 1.042 82 V CB 2.412 34.338 31.823 0.171 0.000 1.101 82 V HN 0.602 nan 8.190 nan 0.000 0.448 83 D N 0.327 120.773 120.400 0.077 0.000 2.228 83 D HA 0.738 5.378 4.640 -0.000 0.000 0.247 83 D C -0.861 175.417 176.300 -0.037 0.000 0.995 83 D CA -0.117 53.910 54.000 0.045 0.000 0.903 83 D CB 2.130 42.999 40.800 0.115 0.000 1.205 83 D HN 0.590 nan 8.370 nan 0.000 0.459 84 V N 1.426 121.316 119.914 -0.039 0.000 2.686 84 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 84 V C -1.325 174.808 176.094 0.065 0.000 1.065 84 V CA -0.881 61.362 62.300 -0.095 0.000 0.894 84 V CB 1.841 33.484 31.823 -0.301 0.000 1.004 84 V HN 0.534 nan 8.190 nan 0.000 0.424 85 Y N 2.362 122.617 120.300 -0.075 0.000 2.358 85 Y HA 0.759 5.309 4.550 0.000 0.000 0.324 85 Y C 0.061 175.937 175.900 -0.040 0.000 1.123 85 Y CA 0.257 58.345 58.100 -0.019 0.000 1.067 85 Y CB 2.085 40.542 38.460 -0.005 0.000 1.230 85 Y HN 0.978 nan 8.280 nan 0.000 0.429 86 G N 1.445 110.120 108.800 -0.208 0.000 2.488 86 G HA2 0.426 4.386 3.960 -0.000 0.000 0.301 86 G HA3 0.426 4.386 3.960 -0.000 0.000 0.301 86 G C -1.756 173.055 174.900 -0.149 0.000 1.339 86 G CA -1.017 44.039 45.100 -0.072 0.000 0.803 86 G HN 0.439 nan 8.290 nan 0.000 0.482 87 S N 0.315 116.008 115.700 -0.013 0.000 2.422 87 S HA 0.423 4.892 4.470 -0.000 0.000 0.298 87 S C 0.440 175.062 174.600 0.037 0.000 1.118 87 S CA -0.697 57.465 58.200 -0.064 0.000 1.083 87 S CB 0.455 63.677 63.200 0.037 0.000 0.971 87 S HN 0.780 nan 8.310 nan 0.000 0.478 88 N N 1.442 120.077 118.700 -0.108 0.000 2.413 88 N HA 0.671 5.411 4.740 -0.000 0.000 0.266 88 N C -0.790 174.876 175.510 0.259 0.000 1.238 88 N CA -0.817 52.194 53.050 -0.064 0.000 0.972 88 N CB 0.507 38.760 38.487 -0.390 0.000 1.210 88 N HN 0.640 nan 8.380 nan 0.000 0.547 89 Y N -4.416 115.868 120.300 -0.026 0.000 2.592 89 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 89 Y C -1.337 174.498 175.900 -0.108 0.000 1.136 89 Y CA -1.101 57.070 58.100 0.118 0.000 1.042 89 Y CB 0.838 39.383 38.460 0.143 0.000 1.325 89 Y HN 0.572 nan 8.280 nan 0.000 0.457 90 Y N 0.717 121.065 120.300 0.081 0.000 2.494 90 Y HA 0.331 4.881 4.550 -0.000 0.000 0.271 90 Y C 0.322 176.214 175.900 -0.014 0.000 1.113 90 Y CA -0.531 57.529 58.100 -0.066 0.000 1.240 90 Y CB 0.576 39.022 38.460 -0.023 0.000 1.268 90 Y HN 0.394 nan 8.280 nan 0.000 0.510 91 V N 3.120 123.200 119.914 0.277 0.000 2.403 91 V HA 0.011 4.131 4.120 -0.000 0.000 0.265 91 V C 0.284 176.527 176.094 0.248 0.000 1.034 91 V CA 0.545 62.956 62.300 0.185 0.000 1.036 91 V CB -0.825 31.074 31.823 0.127 0.000 1.032 91 V HN 0.671 nan 8.190 nan 0.000 0.478 92 N N 1.590 120.377 118.700 0.144 0.000 2.926 92 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 92 N C 0.148 175.769 175.510 0.184 0.000 1.100 92 N CA 0.481 53.681 53.050 0.249 0.000 0.777 92 N CB -0.926 37.722 38.487 0.269 0.000 1.112 92 N HN 0.741 nan 8.380 nan 0.000 0.552 93 c N 2.112 120.618 118.600 -0.158 0.000 2.168 93 c HA 0.497 5.067 4.570 -0.000 0.000 0.333 93 c C -0.328 173.397 174.090 -0.609 0.000 1.106 93 c CA -0.388 55.776 56.329 -0.274 0.000 1.574 93 c CB -1.510 40.704 42.510 -0.492 0.000 2.055 93 c HN 0.232 nan 8.230 nan 0.000 0.473 94 Y N 6.162 126.408 120.300 -0.089 0.000 2.341 94 Y HA 0.707 5.257 4.550 -0.000 0.000 0.338 94 Y C 0.097 175.758 175.900 -0.399 0.000 0.965 94 Y CA -0.664 57.298 58.100 -0.229 0.000 1.108 94 Y CB 1.006 39.380 38.460 -0.143 0.000 1.180 94 Y HN 0.724 nan 8.280 nan 0.000 0.458 95 F N -0.957 118.733 119.950 -0.433 0.000 2.668 95 F HA 0.795 5.322 4.527 0.000 0.000 0.309 95 F C -1.064 174.591 175.800 -0.242 0.000 1.117 95 F CA -1.486 56.028 58.000 -0.810 0.000 0.951 95 F CB 1.163 39.696 39.000 -0.778 0.000 1.323 95 F HN 0.273 nan 8.300 nan 0.000 0.451 96 S N 1.418 117.277 115.700 0.265 0.000 2.480 96 S HA 0.823 5.293 4.470 -0.000 0.000 0.286 96 S C -0.538 174.226 174.600 0.274 0.000 1.180 96 S CA -0.439 57.924 58.200 0.271 0.000 1.075 96 S CB 1.333 64.732 63.200 0.332 0.000 0.996 96 S HN 0.972 nan 8.310 nan 0.000 0.487 105 G N 0.990 109.820 108.800 0.048 0.000 2.683 105 G HA2 0.440 4.400 3.960 -0.000 0.000 0.260 105 G HA3 0.440 4.400 3.960 -0.000 0.000 0.260 105 G C 0.242 175.195 174.900 0.088 0.000 1.238 105 G CA 0.196 45.327 45.100 0.052 0.000 0.934 105 G HN 0.989 nan 8.290 nan 0.000 0.534 106 K N -1.418 118.986 120.400 0.008 0.000 2.375 106 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 106 K C -1.280 175.248 176.600 -0.120 0.000 0.942 106 K CA -0.774 55.492 56.287 -0.036 0.000 0.806 106 K CB 2.194 34.491 32.500 -0.339 0.000 1.227 106 K HN 0.424 nan 8.250 nan 0.000 0.430 107 T N 0.587 114.994 114.554 -0.246 0.000 2.916 107 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 107 T C -1.209 173.201 174.700 -0.483 0.000 1.055 107 T CA -0.429 61.289 62.100 -0.636 0.000 1.009 107 T CB 1.038 69.257 68.868 -1.080 0.000 1.118 107 T HN 0.744 nan 8.240 nan 0.000 0.497 108 c N 4.196 122.381 118.600 -0.692 0.000 2.614 108 c HA 0.912 5.482 4.570 -0.000 0.000 0.320 108 c C -0.100 173.733 174.090 -0.429 0.000 1.200 108 c CA -0.714 55.258 56.329 -0.595 0.000 1.700 108 c CB 0.643 42.647 42.510 -0.844 0.000 2.275 108 c HN 1.016 nan 8.230 nan 0.000 0.492 109 M N 0.923 120.449 119.600 -0.123 0.000 2.924 109 M HA 0.681 5.161 4.480 -0.000 0.000 0.271 109 M C -2.061 174.377 176.300 0.230 0.000 1.280 109 M CA -0.716 54.716 55.300 0.220 0.000 0.813 109 M CB 1.541 34.177 32.600 0.060 0.000 1.658 109 M HN 0.444 nan 8.290 nan 0.000 0.467 110 Y N 0.156 120.535 120.300 0.132 0.000 2.487 110 Y HA 0.745 5.295 4.550 -0.000 0.000 0.337 110 Y C 1.187 177.128 175.900 0.069 0.000 1.076 110 Y CA 0.214 58.376 58.100 0.104 0.000 1.115 110 Y CB 1.132 39.666 38.460 0.123 0.000 1.235 110 Y HN 1.064 nan 8.280 nan 0.000 0.468 111 G N 1.388 110.276 108.800 0.147 0.000 2.661 111 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.327 111 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.327 111 G C 1.199 176.084 174.900 -0.025 0.000 1.320 111 G CA 1.042 46.167 45.100 0.041 0.000 0.997 111 G HN 1.998 nan 8.290 nan 0.000 0.543 112 G N -2.031 106.740 108.800 -0.047 0.000 2.175 112 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 112 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 112 G C 0.474 175.305 174.900 -0.114 0.000 0.979 112 G CA 0.877 45.939 45.100 -0.063 0.000 0.663 112 G HN 1.342 nan 8.290 nan 0.000 0.533 113 I N 1.689 122.129 120.570 -0.217 0.000 2.519 113 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 113 I C 0.893 176.856 176.117 -0.256 0.000 1.047 113 I CA 0.372 61.494 61.300 -0.297 0.000 1.381 113 I CB 0.759 38.432 38.000 -0.545 0.000 1.417 113 I HN 0.330 nan 8.210 nan 0.000 0.540 114 T N 2.386 116.879 114.554 -0.101 0.000 2.916 114 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 114 T C -0.450 174.316 174.700 0.110 0.000 1.031 114 T CA -1.218 60.888 62.100 0.009 0.000 0.993 114 T CB 1.799 70.661 68.868 -0.011 0.000 1.045 114 T HN 0.610 nan 8.240 nan 0.000 0.454 115 K N 1.889 122.400 120.400 0.184 0.000 2.447 115 K HA 0.097 4.417 4.320 -0.000 0.000 0.281 115 K C 0.746 177.438 176.600 0.154 0.000 1.031 115 K CA -0.234 56.165 56.287 0.187 0.000 1.019 115 K CB 0.505 33.084 32.500 0.131 0.000 0.918 115 K HN 0.759 nan 8.250 nan 0.000 0.476 116 H N 2.559 121.683 119.070 0.090 0.000 2.393 116 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 116 H C -0.225 175.168 175.328 0.109 0.000 1.043 116 H CA 1.449 57.565 56.048 0.115 0.000 1.205 116 H CB -0.091 29.754 29.762 0.137 0.000 1.411 116 H HN 0.828 nan 8.280 nan 0.000 0.560 117 E N 0.451 120.477 120.200 -0.290 0.000 2.529 117 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 117 E C 0.591 177.092 176.600 -0.166 0.000 0.966 117 E CA 1.061 57.254 56.400 -0.344 0.000 0.937 117 E CB -0.232 29.359 29.700 -0.182 0.000 0.923 117 E HN 0.909 nan 8.360 nan 0.000 0.468 118 G N 4.447 113.157 108.800 -0.151 0.000 2.179 118 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 118 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 118 G C 0.842 175.647 174.900 -0.158 0.000 0.977 118 G CA 0.529 45.559 45.100 -0.117 0.000 0.641 118 G HN 0.613 nan 8.290 nan 0.000 0.533 119 N N -0.183 118.386 118.700 -0.218 0.000 2.250 119 N HA 0.109 4.849 4.740 -0.000 0.000 0.190 119 N C 0.788 175.965 175.510 -0.556 0.000 1.116 119 N CA 0.134 52.980 53.050 -0.340 0.000 0.881 119 N CB 0.122 38.426 38.487 -0.304 0.000 1.006 119 N HN 0.564 nan 8.380 nan 0.000 0.491 120 H N -0.843 118.068 119.070 -0.264 0.000 2.505 120 H HA 0.175 4.731 4.556 -0.000 0.000 0.358 120 H C -0.393 174.695 175.328 -0.400 0.000 1.304 120 H CA 0.048 55.929 56.048 -0.278 0.000 1.393 120 H CB 0.457 30.178 29.762 -0.069 0.000 1.591 120 H HN -0.034 nan 8.280 nan 0.000 0.595 121 F N 0.942 121.002 119.950 0.184 0.000 2.366 121 F HA 0.069 4.596 4.527 -0.000 0.000 0.328 121 F C 1.145 176.992 175.800 0.077 0.000 1.180 121 F CA -0.689 57.366 58.000 0.091 0.000 1.232 121 F CB -0.161 38.879 39.000 0.065 0.000 1.513 121 F HN 0.535 nan 8.300 nan 0.000 0.540 122 D N -1.041 119.461 120.400 0.171 0.000 3.349 122 D HA -0.391 4.249 4.640 -0.000 0.000 0.196 122 D C 1.356 177.714 176.300 0.096 0.000 1.174 122 D CA 2.094 56.156 54.000 0.103 0.000 0.955 122 D CB -0.117 40.721 40.800 0.064 0.000 0.858 122 D HN 0.354 nan 8.370 nan 0.000 0.496 123 N N 0.171 118.945 118.700 0.125 0.000 2.028 123 N HA -0.063 4.677 4.740 -0.000 0.000 0.194 123 N C 2.075 177.628 175.510 0.072 0.000 1.050 123 N CA 2.187 55.289 53.050 0.087 0.000 0.848 123 N CB -0.618 37.917 38.487 0.079 0.000 1.038 123 N HN 0.613 nan 8.380 nan 0.000 0.423 124 G N 0.305 109.158 108.800 0.088 0.000 2.705 124 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.193 124 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.193 124 G C -0.360 174.564 174.900 0.039 0.000 1.015 124 G CA -0.104 45.033 45.100 0.062 0.000 0.743 124 G HN 0.480 nan 8.290 nan 0.000 0.476 125 N N 1.769 120.474 118.700 0.008 0.000 2.499 125 N HA 0.569 5.309 4.740 -0.000 0.000 0.281 125 N C 0.176 175.543 175.510 -0.238 0.000 1.098 125 N CA -0.221 52.783 53.050 -0.077 0.000 0.979 125 N CB 2.266 40.702 38.487 -0.084 0.000 1.121 125 N HN 0.216 nan 8.380 nan 0.000 0.466 126 L N 0.506 121.582 121.223 -0.245 0.000 2.505 126 L HA 0.208 4.548 4.340 -0.000 0.000 0.226 126 L C 0.670 177.193 176.870 -0.579 0.000 1.211 126 L CA -0.066 54.578 54.840 -0.325 0.000 0.828 126 L CB 0.046 42.025 42.059 -0.133 0.000 1.331 126 L HN 0.615 nan 8.230 nan 0.000 0.513 127 Q N 0.683 120.226 119.800 -0.429 0.000 2.325 127 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 127 Q C -1.689 174.224 176.000 -0.145 0.000 1.020 127 Q CA -0.447 55.160 55.803 -0.327 0.000 0.785 127 Q CB 1.043 29.668 28.738 -0.189 0.000 1.259 127 Q HN 0.418 nan 8.270 nan 0.000 0.452 128 N N 2.872 121.492 118.700 -0.134 0.000 2.425 128 N HA 0.428 5.168 4.740 -0.000 0.000 0.268 128 N C -1.262 174.186 175.510 -0.104 0.000 0.991 128 N CA -0.303 52.681 53.050 -0.110 0.000 0.931 128 N CB 1.790 40.213 38.487 -0.105 0.000 1.130 128 N HN 0.322 nan 8.380 nan 0.000 0.493 129 V N 2.170 122.011 119.914 -0.120 0.000 2.448 129 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 129 V C 0.115 176.069 176.094 -0.233 0.000 1.025 129 V CA -1.046 61.169 62.300 -0.141 0.000 0.859 129 V CB 1.629 33.381 31.823 -0.117 0.000 0.988 129 V HN 0.480 nan 8.190 nan 0.000 0.431 130 L N 6.019 127.098 121.223 -0.240 0.000 2.395 130 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 130 L C -0.364 176.242 176.870 -0.441 0.000 1.133 130 L CA 0.445 55.088 54.840 -0.329 0.000 0.812 130 L CB 1.483 43.396 42.059 -0.243 0.000 1.125 130 L HN 0.463 nan 8.230 nan 0.000 0.452 131 V N 5.327 124.828 119.914 -0.688 0.000 2.487 131 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 131 V C -0.070 175.630 176.094 -0.656 0.000 1.028 131 V CA -0.661 61.181 62.300 -0.762 0.000 0.860 131 V CB 1.544 32.585 31.823 -1.302 0.000 0.991 131 V HN 0.761 nan 8.190 nan 0.000 0.427 132 R N 2.892 123.133 120.500 -0.431 0.000 2.532 132 R HA 0.769 5.109 4.340 -0.000 0.000 0.295 132 R C -1.205 174.823 176.300 -0.454 0.000 0.968 132 R CA -0.657 55.194 56.100 -0.415 0.000 0.916 132 R CB 2.237 32.317 30.300 -0.367 0.000 1.124 132 R HN 0.506 nan 8.270 nan 0.000 0.463 133 V N 3.570 123.200 119.914 -0.472 0.000 2.513 133 V HA 0.310 4.430 4.120 -0.000 0.000 0.299 133 V C -1.078 174.688 176.094 -0.545 0.000 1.035 133 V CA -0.701 61.365 62.300 -0.391 0.000 0.889 133 V CB 1.342 33.082 31.823 -0.138 0.000 0.988 133 V HN 0.640 nan 8.190 nan 0.000 0.440 134 Y N 2.293 122.399 120.300 -0.323 0.000 2.686 134 Y HA 0.400 4.950 4.550 -0.000 0.000 0.331 134 Y C 0.557 176.362 175.900 -0.159 0.000 0.996 134 Y CA -0.611 57.351 58.100 -0.230 0.000 1.293 134 Y CB 0.965 39.259 38.460 -0.276 0.000 1.092 134 Y HN 0.606 nan 8.280 nan 0.000 0.524 135 E N 3.693 123.890 120.200 -0.004 0.000 2.180 135 E HA 0.098 4.448 4.350 -0.000 0.000 0.283 135 E C -0.343 176.300 176.600 0.071 0.000 1.061 135 E CA -0.381 56.037 56.400 0.031 0.000 0.861 135 E CB 0.294 30.030 29.700 0.060 0.000 1.056 135 E HN 0.514 nan 8.360 nan 0.000 0.407 136 N N 3.996 122.741 118.700 0.076 0.000 2.688 136 N HA -0.242 4.498 4.740 -0.000 0.000 0.258 136 N C -0.471 175.085 175.510 0.076 0.000 1.016 136 N CA 1.212 54.305 53.050 0.071 0.000 0.747 136 N CB -0.911 37.615 38.487 0.064 0.000 0.895 136 N HN 0.739 nan 8.380 nan 0.000 0.543 137 K N -3.474 116.986 120.400 0.100 0.000 3.377 137 K HA -0.334 3.986 4.320 -0.000 0.000 0.314 137 K C 0.417 177.126 176.600 0.182 0.000 1.246 137 K CA 1.709 58.070 56.287 0.123 0.000 0.961 137 K CB -0.528 32.002 32.500 0.050 0.000 1.233 137 K HN 0.407 nan 8.250 nan 0.000 0.428 138 R N 2.272 122.859 120.500 0.144 0.000 2.298 138 R HA 0.152 4.491 4.340 -0.000 0.000 0.310 138 R C -0.534 175.809 176.300 0.071 0.000 1.068 138 R CA -0.405 55.761 56.100 0.109 0.000 0.957 138 R CB 0.548 30.879 30.300 0.052 0.000 1.003 138 R HN 0.115 nan 8.270 nan 0.000 0.454 139 N N 2.397 121.096 118.700 -0.003 0.000 2.555 139 N HA 0.007 4.747 4.740 -0.000 0.000 0.244 139 N C 0.037 175.420 175.510 -0.212 0.000 1.114 139 N CA 0.111 52.956 53.050 -0.342 0.000 0.963 139 N CB 0.763 38.962 38.487 -0.480 0.000 1.276 139 N HN 0.722 nan 8.380 nan 0.000 0.510 140 T N 0.793 115.237 114.554 -0.183 0.000 3.044 140 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 140 T C 0.929 175.576 174.700 -0.088 0.000 1.073 140 T CA 0.123 62.165 62.100 -0.097 0.000 1.125 140 T CB 0.152 68.993 68.868 -0.044 0.000 0.908 140 T HN 0.454 nan 8.240 nan 0.000 0.480 141 I N 0.438 120.937 120.570 -0.119 0.000 2.841 141 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 141 I C -1.955 174.122 176.117 -0.068 0.000 1.304 141 I CA -0.850 60.425 61.300 -0.042 0.000 1.019 141 I CB 2.299 40.326 38.000 0.044 0.000 1.282 141 I HN 0.037 nan 8.210 nan 0.000 0.432 142 S N 6.281 121.968 115.700 -0.021 0.000 2.548 142 S HA 0.796 5.266 4.470 -0.000 0.000 0.276 142 S C -1.084 173.499 174.600 -0.029 0.000 1.129 142 S CA -0.519 57.611 58.200 -0.115 0.000 0.931 142 S CB 1.679 64.769 63.200 -0.183 0.000 1.068 142 S HN 0.567 nan 8.310 nan 0.000 0.480 143 F N -0.513 119.221 119.950 -0.359 0.000 2.715 143 F HA 0.779 5.306 4.527 -0.000 0.000 0.318 143 F C -0.983 174.590 175.800 -0.377 0.000 1.141 143 F CA -1.056 56.674 58.000 -0.451 0.000 0.950 143 F CB 1.019 39.448 39.000 -0.951 0.000 1.374 143 F HN 0.389 nan 8.300 nan 0.000 0.477 144 E N 1.498 121.553 120.200 -0.243 0.000 2.222 144 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 144 E C -1.052 175.478 176.600 -0.117 0.000 0.884 144 E CA -1.199 55.053 56.400 -0.247 0.000 0.764 144 E CB 2.978 32.589 29.700 -0.149 0.000 1.169 144 E HN 0.707 nan 8.360 nan 0.000 0.413 145 V N 0.171 119.990 119.914 -0.158 0.000 3.096 145 V HA 0.537 4.657 4.120 -0.000 0.000 0.319 145 V C -0.538 175.515 176.094 -0.069 0.000 1.082 145 V CA -0.588 61.676 62.300 -0.060 0.000 1.022 145 V CB 1.674 33.466 31.823 -0.052 0.000 1.103 145 V HN 0.644 nan 8.190 nan 0.000 0.455 146 Q N 0.753 120.522 119.800 -0.051 0.000 2.331 146 Q HA 0.630 4.970 4.340 -0.000 0.000 0.272 146 Q C -1.072 174.891 176.000 -0.061 0.000 1.062 146 Q CA -0.423 55.345 55.803 -0.058 0.000 0.806 146 Q CB 2.363 31.078 28.738 -0.039 0.000 1.312 146 Q HN 1.034 nan 8.270 nan 0.000 0.431 147 T N -0.467 114.065 114.554 -0.036 0.000 2.900 147 T HA 0.181 4.531 4.350 -0.000 0.000 0.303 147 T C -0.374 174.404 174.700 0.131 0.000 1.142 147 T CA -0.589 61.510 62.100 -0.001 0.000 1.007 147 T CB 1.110 69.974 68.868 -0.007 0.000 1.156 147 T HN 0.691 nan 8.240 nan 0.000 0.490 148 D N 1.951 122.461 120.400 0.184 0.000 2.340 148 D HA 0.116 4.756 4.640 -0.000 0.000 0.220 148 D C 0.197 176.728 176.300 0.385 0.000 1.039 148 D CA 0.250 54.482 54.000 0.387 0.000 0.866 148 D CB 0.234 41.235 40.800 0.334 0.000 0.913 148 D HN 0.373 nan 8.370 nan 0.000 0.523 149 K N 0.233 120.726 120.400 0.155 0.000 2.221 149 K HA 0.325 4.645 4.320 -0.000 0.000 0.258 149 K C 0.685 177.178 176.600 -0.178 0.000 0.944 149 K CA -0.669 55.505 56.287 -0.188 0.000 0.823 149 K CB 2.352 34.776 32.500 -0.128 0.000 1.113 149 K HN -0.227 nan 8.250 nan 0.000 0.431 150 K N 0.210 120.354 120.400 -0.425 0.000 2.098 150 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 150 K C 0.746 177.292 176.600 -0.091 0.000 1.051 150 K CA 0.594 56.712 56.287 -0.282 0.000 0.957 150 K CB 0.177 32.456 32.500 -0.368 0.000 0.738 150 K HN 0.203 nan 8.250 nan 0.000 0.447 151 S N 1.290 116.927 115.700 -0.106 0.000 2.422 151 S HA 0.334 4.804 4.470 -0.000 0.000 0.298 151 S C -1.067 173.511 174.600 -0.037 0.000 1.118 151 S CA -0.644 57.530 58.200 -0.043 0.000 1.083 151 S CB 0.881 64.059 63.200 -0.036 0.000 0.971 151 S HN 0.053 nan 8.310 nan 0.000 0.478 152 V N 5.213 125.126 119.914 -0.002 0.000 2.823 152 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 152 V C -0.084 176.017 176.094 0.012 0.000 1.072 152 V CA -0.724 61.572 62.300 -0.006 0.000 0.937 152 V CB 2.377 34.197 31.823 -0.005 0.000 1.013 152 V HN 0.973 nan 8.190 nan 0.000 0.430 153 T N 3.588 118.137 114.554 -0.009 0.000 2.888 153 T HA 0.329 4.679 4.350 -0.000 0.000 0.301 153 T C 1.325 176.031 174.700 0.010 0.000 1.001 153 T CA 0.191 62.286 62.100 -0.009 0.000 1.147 153 T CB 1.225 70.074 68.868 -0.032 0.000 0.931 153 T HN 1.202 nan 8.240 nan 0.000 0.541 154 A N 1.965 124.785 122.820 0.001 0.000 2.084 154 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 154 A C 2.361 179.975 177.584 0.050 0.000 1.161 154 A CA 1.828 53.812 52.037 -0.089 0.000 0.653 154 A CB -0.854 17.907 19.000 -0.398 0.000 0.802 154 A HN 0.981 nan 8.150 nan 0.000 0.457 155 Q N -0.364 119.385 119.800 -0.084 0.000 2.050 155 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 155 Q C 2.082 178.042 176.000 -0.066 0.000 0.980 155 Q CA 1.909 57.479 55.803 -0.389 0.000 0.840 155 Q CB -0.196 28.088 28.738 -0.756 0.000 0.898 155 Q HN 0.829 nan 8.270 nan 0.000 0.424 156 E N -0.012 120.196 120.200 0.013 0.000 2.106 156 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 156 E C 1.887 178.492 176.600 0.008 0.000 0.984 156 E CA 0.946 57.335 56.400 -0.018 0.000 0.806 156 E CB -0.053 29.460 29.700 -0.312 0.000 0.750 156 E HN 0.455 nan 8.360 nan 0.000 0.458 157 L N 0.628 121.901 121.223 0.084 0.000 2.492 157 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 157 L C 1.943 178.950 176.870 0.229 0.000 1.132 157 L CA 0.480 55.397 54.840 0.127 0.000 0.850 157 L CB -0.267 41.905 42.059 0.189 0.000 0.966 157 L HN 0.202 nan 8.230 nan 0.000 0.454 158 D N 1.170 121.779 120.400 0.348 0.000 2.091 158 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 158 D C 2.230 178.785 176.300 0.425 0.000 0.980 158 D CA 1.181 55.443 54.000 0.437 0.000 0.831 158 D CB 0.088 41.262 40.800 0.624 0.000 0.987 158 D HN 0.171 nan 8.370 nan 0.000 0.460 159 I N 0.179 121.052 120.570 0.506 0.000 2.248 159 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 159 I C 2.291 178.678 176.117 0.449 0.000 1.107 159 I CA 1.187 62.856 61.300 0.615 0.000 1.373 159 I CB -0.229 38.094 38.000 0.540 0.000 1.055 159 I HN 0.044 nan 8.210 nan 0.000 0.418 160 K N 0.706 121.286 120.400 0.300 0.000 2.044 160 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 160 K C 2.357 179.129 176.600 0.287 0.000 1.049 160 K CA 1.158 57.580 56.287 0.225 0.000 0.945 160 K CB -0.195 32.366 32.500 0.102 0.000 0.724 160 K HN 0.252 nan 8.250 nan 0.000 0.440 161 A N 1.792 124.776 122.820 0.273 0.000 1.883 161 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 161 A C 2.080 179.869 177.584 0.342 0.000 1.186 161 A CA 1.430 53.674 52.037 0.345 0.000 0.624 161 A CB -0.385 18.709 19.000 0.157 0.000 0.822 161 A HN 0.184 nan 8.150 nan 0.000 0.444 162 R N -0.776 119.873 120.500 0.249 0.000 2.073 162 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 162 R C 2.308 178.739 176.300 0.218 0.000 1.120 162 R CA 1.180 57.376 56.100 0.161 0.000 0.967 162 R CB -0.521 29.791 30.300 0.021 0.000 0.862 162 R HN 0.773 nan 8.270 nan 0.000 0.436 163 N N 0.473 119.355 118.700 0.303 0.000 2.036 163 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 163 N C 1.816 177.415 175.510 0.148 0.000 1.037 163 N CA 1.450 54.654 53.050 0.258 0.000 0.855 163 N CB -0.155 38.496 38.487 0.274 0.000 1.033 163 N HN 0.073 nan 8.380 nan 0.000 0.423 164 F N 1.622 121.568 119.950 -0.006 0.000 2.087 164 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 164 F C 2.043 177.692 175.800 -0.252 0.000 1.100 164 F CA 1.505 59.389 58.000 -0.194 0.000 1.226 164 F CB -0.264 38.473 39.000 -0.439 0.000 0.983 164 F HN 0.074 nan 8.300 nan 0.000 0.479 165 L N -0.489 120.722 121.223 -0.020 0.000 2.240 165 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 165 L C 2.361 179.160 176.870 -0.118 0.000 1.106 165 L CA 0.504 55.286 54.840 -0.098 0.000 0.793 165 L CB -0.471 41.569 42.059 -0.032 0.000 0.927 165 L HN 0.211 nan 8.230 nan 0.000 0.446 166 I N 0.179 120.721 120.570 -0.047 0.000 2.127 166 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 166 I C 2.111 178.199 176.117 -0.049 0.000 1.075 166 I CA 1.806 63.108 61.300 0.004 0.000 1.334 166 I CB -0.343 37.740 38.000 0.139 0.000 1.040 166 I HN 0.394 nan 8.210 nan 0.000 0.405 167 N N 0.255 118.883 118.700 -0.121 0.000 2.135 167 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 167 N C 1.866 177.225 175.510 -0.251 0.000 1.027 167 N CA 0.928 53.877 53.050 -0.169 0.000 0.849 167 N CB 0.003 38.363 38.487 -0.210 0.000 1.002 167 N HN 0.153 nan 8.380 nan 0.000 0.425 168 K N 1.225 121.362 120.400 -0.438 0.000 2.116 168 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 168 K C 0.718 177.193 176.600 -0.208 0.000 1.052 168 K CA 1.111 57.136 56.287 -0.436 0.000 0.952 168 K CB 0.433 32.410 32.500 -0.871 0.000 0.729 168 K HN -0.072 nan 8.250 nan 0.000 0.446 169 K N -0.122 120.196 120.400 -0.136 0.000 2.536 169 K HA 0.212 4.532 4.320 -0.000 0.000 0.203 169 K C -0.620 176.006 176.600 0.043 0.000 1.063 169 K CA 0.063 56.343 56.287 -0.011 0.000 1.063 169 K CB 0.327 32.861 32.500 0.058 0.000 0.843 169 K HN 0.233 nan 8.250 nan 0.000 0.521 170 N N 1.103 119.795 118.700 -0.012 0.000 2.741 170 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 170 N C 0.895 176.433 175.510 0.045 0.000 1.115 170 N CA 0.437 53.497 53.050 0.016 0.000 0.724 170 N CB -1.315 37.174 38.487 0.003 0.000 1.090 170 N HN 0.094 nan 8.380 nan 0.000 0.558 171 L N -0.407 120.814 121.223 -0.004 0.000 2.082 171 L HA -0.197 4.143 4.340 -0.000 0.000 0.223 171 L C 0.036 176.737 176.870 -0.281 0.000 1.086 171 L CA 2.048 56.782 54.840 -0.176 0.000 0.793 171 L CB -0.147 41.625 42.059 -0.478 0.000 0.896 171 L HN 0.333 nan 8.230 nan 0.000 0.441 172 Y N -1.082 119.274 120.300 0.094 0.000 2.406 172 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 172 Y C 0.054 175.999 175.900 0.076 0.000 0.975 172 Y CA -1.137 57.002 58.100 0.065 0.000 1.056 172 Y CB 1.384 39.867 38.460 0.039 0.000 1.210 172 Y HN 0.045 nan 8.280 nan 0.000 0.448 173 E N 1.465 121.794 120.200 0.215 0.000 2.355 173 E HA 0.248 4.598 4.350 -0.000 0.000 0.261 173 E C -0.089 176.642 176.600 0.219 0.000 0.943 173 E CA -0.905 55.609 56.400 0.191 0.000 0.806 173 E CB 1.693 31.476 29.700 0.138 0.000 1.286 173 E HN 0.596 nan 8.360 nan 0.000 0.424 174 F N 1.809 121.808 119.950 0.082 0.000 2.065 174 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 174 F C 1.922 177.761 175.800 0.065 0.000 1.112 174 F CA 2.297 60.339 58.000 0.070 0.000 1.212 174 F CB -0.008 39.021 39.000 0.048 0.000 0.975 174 F HN 0.505 nan 8.300 nan 0.000 0.476 175 N N -1.343 117.501 118.700 0.240 0.000 2.148 175 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 175 N C 1.250 176.776 175.510 0.026 0.000 1.031 175 N CA 1.316 54.427 53.050 0.101 0.000 0.848 175 N CB 0.118 38.733 38.487 0.212 0.000 1.005 175 N HN 0.421 nan 8.380 nan 0.000 0.427 176 S N -1.453 114.295 115.700 0.079 0.000 4.185 176 S HA 0.447 4.917 4.470 -0.000 0.000 0.278 176 S C -1.548 173.122 174.600 0.116 0.000 1.080 176 S CA -0.388 57.868 58.200 0.093 0.000 1.356 176 S CB 0.868 64.108 63.200 0.068 0.000 1.483 176 S HN 0.272 nan 8.310 nan 0.000 0.715 177 S N 0.091 115.847 115.700 0.093 0.000 2.537 177 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 177 S C -2.671 171.914 174.600 -0.025 0.000 1.148 177 S CA -0.908 57.339 58.200 0.079 0.000 0.868 177 S CB 1.415 64.706 63.200 0.151 0.000 1.115 177 S HN 0.380 nan 8.310 nan 0.000 0.461 178 P HA 0.113 nan 4.420 nan 0.000 0.226 178 P C -0.739 176.200 177.300 -0.602 0.000 1.153 178 P CA 0.959 63.800 63.100 -0.430 0.000 0.777 178 P CB -0.127 31.181 31.700 -0.654 0.000 0.794 179 Y N -1.221 119.072 120.300 -0.012 0.000 2.387 179 Y HA 0.264 4.814 4.550 -0.000 0.000 0.330 179 Y C 1.824 177.740 175.900 0.026 0.000 1.133 179 Y CA -0.741 57.357 58.100 -0.004 0.000 1.152 179 Y CB 1.056 39.498 38.460 -0.031 0.000 1.215 179 Y HN -0.302 nan 8.280 nan 0.000 0.466 180 E N 0.903 121.214 120.200 0.184 0.000 2.051 180 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 180 E C 0.117 176.814 176.600 0.162 0.000 0.979 180 E CA 1.236 57.721 56.400 0.142 0.000 0.803 180 E CB 0.163 29.928 29.700 0.109 0.000 0.761 180 E HN 0.725 nan 8.360 nan 0.000 0.451 181 T N -3.146 111.504 114.554 0.160 0.000 2.883 181 T HA 0.812 5.162 4.350 -0.000 0.000 0.296 181 T C -0.011 174.752 174.700 0.105 0.000 1.117 181 T CA -0.551 61.641 62.100 0.154 0.000 1.006 181 T CB 1.941 70.895 68.868 0.142 0.000 1.191 181 T HN 0.157 nan 8.240 nan 0.000 0.508 182 G N 0.383 109.255 108.800 0.120 0.000 2.632 182 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 182 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 182 G C -2.065 172.943 174.900 0.180 0.000 1.465 182 G CA -0.932 44.181 45.100 0.022 0.000 0.824 182 G HN 1.365 nan 8.290 nan 0.000 0.509 183 Y N 0.014 120.378 120.300 0.107 0.000 2.479 183 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 183 Y C -1.268 174.732 175.900 0.167 0.000 1.055 183 Y CA -1.984 56.227 58.100 0.186 0.000 1.023 183 Y CB 1.536 40.087 38.460 0.152 0.000 1.287 183 Y HN 0.544 nan 8.280 nan 0.000 0.447 184 I N 5.390 126.185 120.570 0.376 0.000 2.291 184 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 184 I C -0.501 175.761 176.117 0.242 0.000 1.064 184 I CA -0.241 61.174 61.300 0.193 0.000 1.269 184 I CB 0.411 38.506 38.000 0.159 0.000 1.418 184 I HN 0.883 nan 8.210 nan 0.000 0.485 185 K N 7.468 127.993 120.400 0.208 0.000 2.183 185 K HA 0.380 4.700 4.320 -0.000 0.000 0.274 185 K C -1.474 175.062 176.600 -0.107 0.000 1.009 185 K CA -0.403 55.996 56.287 0.187 0.000 0.888 185 K CB 0.985 33.670 32.500 0.308 0.000 1.078 185 K HN 0.236 nan 8.250 nan 0.000 0.459 186 F N 4.023 123.706 119.950 -0.446 0.000 2.397 186 F HA 0.443 4.970 4.527 -0.000 0.000 0.331 186 F C 0.149 175.799 175.800 -0.248 0.000 1.090 186 F CA -0.747 56.930 58.000 -0.539 0.000 1.065 186 F CB 1.224 39.531 39.000 -1.154 0.000 1.184 186 F HN 0.308 nan 8.300 nan 0.000 0.499 187 I N 2.214 122.821 120.570 0.062 0.000 2.583 187 I HA 0.204 4.373 4.170 -0.000 0.000 0.276 187 I C -0.525 175.662 176.117 0.117 0.000 1.089 187 I CA -0.411 60.941 61.300 0.086 0.000 1.103 187 I CB 0.911 38.934 38.000 0.037 0.000 1.209 187 I HN 0.577 nan 8.210 nan 0.000 0.484 188 E N 2.987 123.294 120.200 0.177 0.000 2.391 188 E HA 0.077 4.426 4.350 -0.000 0.000 0.255 188 E C 0.548 177.204 176.600 0.094 0.000 1.187 188 E CA -0.271 56.218 56.400 0.148 0.000 0.941 188 E CB 0.688 30.494 29.700 0.177 0.000 1.010 188 E HN 0.586 nan 8.360 nan 0.000 0.458 189 N N 1.132 119.875 118.700 0.072 0.000 2.244 189 N HA -0.218 4.522 4.740 -0.000 0.000 0.183 189 N C 0.947 176.484 175.510 0.045 0.000 1.016 189 N CA 1.258 54.338 53.050 0.049 0.000 0.866 189 N CB -0.518 37.992 38.487 0.038 0.000 0.980 189 N HN 0.456 nan 8.380 nan 0.000 0.430 190 N N -0.454 118.275 118.700 0.050 0.000 2.666 190 N HA 0.058 4.798 4.740 -0.000 0.000 0.194 190 N C 1.149 176.687 175.510 0.047 0.000 1.220 190 N CA 0.755 53.831 53.050 0.042 0.000 0.928 190 N CB -0.514 37.996 38.487 0.037 0.000 0.997 190 N HN 0.447 nan 8.380 nan 0.000 0.447 191 G N -0.848 107.986 108.800 0.057 0.000 2.176 191 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.253 191 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.253 191 G C -0.240 174.706 174.900 0.078 0.000 0.979 191 G CA 0.076 45.209 45.100 0.057 0.000 0.641 191 G HN 0.695 nan 8.290 nan 0.000 0.530 192 N N 1.258 120.017 118.700 0.099 0.000 2.406 192 N HA 0.527 5.267 4.740 -0.000 0.000 0.251 192 N C 0.182 175.828 175.510 0.227 0.000 1.069 192 N CA 0.678 53.810 53.050 0.136 0.000 0.947 192 N CB 0.752 39.307 38.487 0.113 0.000 1.111 192 N HN 0.459 nan 8.380 nan 0.000 0.497 193 T N 1.611 116.309 114.554 0.241 0.000 2.812 193 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 193 T C -0.382 174.563 174.700 0.407 0.000 0.990 193 T CA -0.840 61.430 62.100 0.284 0.000 0.960 193 T CB 0.051 69.019 68.868 0.167 0.000 0.948 193 T HN 0.345 nan 8.240 nan 0.000 0.438 194 F N 1.070 121.116 119.950 0.160 0.000 2.593 194 F HA 0.937 5.463 4.527 -0.000 0.000 0.320 194 F C -0.933 175.023 175.800 0.260 0.000 1.060 194 F CA -1.540 56.544 58.000 0.140 0.000 0.940 194 F CB 1.558 40.565 39.000 0.012 0.000 1.268 194 F HN 0.780 nan 8.300 nan 0.000 0.475 195 W N 0.797 122.180 121.300 0.139 0.000 3.033 195 W HA 0.664 5.323 4.660 -0.000 0.000 0.336 195 W C -2.748 173.976 176.519 0.341 0.000 1.173 195 W CA -1.932 55.457 57.345 0.075 0.000 1.185 195 W CB 0.569 30.022 29.460 -0.012 0.000 1.425 195 W HN 0.721 nan 8.180 nan 0.000 0.536 196 Y N 1.368 121.949 120.300 0.468 0.000 2.425 196 Y HA 0.136 4.686 4.550 -0.000 0.000 0.344 196 Y C 0.309 176.516 175.900 0.512 0.000 0.969 196 Y CA -1.228 57.068 58.100 0.327 0.000 1.052 196 Y CB 2.273 40.909 38.460 0.294 0.000 1.215 196 Y HN 0.280 nan 8.280 nan 0.000 0.451 197 D N 2.833 123.608 120.400 0.624 0.000 2.389 197 D HA 0.122 4.762 4.640 -0.000 0.000 0.247 197 D C 0.156 176.802 176.300 0.577 0.000 1.128 197 D CA 0.292 54.647 54.000 0.593 0.000 0.884 197 D CB 1.305 42.415 40.800 0.518 0.000 1.194 197 D HN 0.657 nan 8.370 nan 0.000 0.441 198 M N 2.220 122.106 119.600 0.477 0.000 2.414 198 M HA 0.110 4.590 4.480 -0.000 0.000 0.251 198 M C 0.166 176.666 176.300 0.333 0.000 1.116 198 M CA 0.113 55.661 55.300 0.413 0.000 1.056 198 M CB 0.421 33.183 32.600 0.269 0.000 1.388 198 M HN 0.219 nan 8.290 nan 0.000 0.487 199 M N 1.904 121.690 119.600 0.309 0.000 2.367 199 M HA 0.422 4.901 4.480 -0.000 0.000 0.339 199 M C -2.383 173.906 176.300 -0.020 0.000 1.177 199 M CA -2.128 53.259 55.300 0.145 0.000 1.068 199 M CB 0.692 33.419 32.600 0.212 0.000 1.602 199 M HN -0.207 nan 8.290 nan 0.000 0.457 200 P HA 0.362 nan 4.420 nan 0.000 0.281 200 P C -0.900 176.069 177.300 -0.550 0.000 1.249 200 P CA -0.472 62.326 63.100 -0.503 0.000 0.810 200 P CB 0.630 31.635 31.700 -1.159 0.000 1.008 201 A N 3.707 126.220 122.820 -0.510 0.000 2.366 201 A HA 0.445 4.764 4.320 -0.000 0.000 0.250 201 A C -2.076 175.432 177.584 -0.126 0.000 1.099 201 A CA -1.014 50.618 52.037 -0.676 0.000 0.794 201 A CB -1.667 17.151 19.000 -0.304 0.000 1.056 201 A HN 0.431 nan 8.150 nan 0.000 0.499 202 P HA 0.498 nan 4.420 nan 0.000 0.272 202 P C 0.631 178.049 177.300 0.197 0.000 1.240 202 P CA 1.174 64.377 63.100 0.171 0.000 0.791 202 P CB 0.640 32.426 31.700 0.143 0.000 0.978 203 G N 0.846 109.742 108.800 0.160 0.000 2.378 203 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.198 203 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.198 203 G C -1.232 173.675 174.900 0.011 0.000 1.223 203 G CA 0.123 45.272 45.100 0.082 0.000 1.088 203 G HN 0.652 nan 8.290 nan 0.000 0.530 204 D N 0.135 120.523 120.400 -0.021 0.000 2.895 204 D HA 0.401 5.041 4.640 -0.000 0.000 0.350 204 D C 0.138 176.416 176.300 -0.036 0.000 1.389 204 D CA -0.001 53.898 54.000 -0.169 0.000 0.812 204 D CB 0.611 41.304 40.800 -0.178 0.000 1.164 204 D HN 0.606 nan 8.370 nan 0.000 0.455 205 K N 0.084 120.582 120.400 0.165 0.000 2.551 205 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 205 K C -2.152 174.685 176.600 0.394 0.000 0.949 205 K CA -0.823 55.590 56.287 0.211 0.000 0.849 205 K CB 2.290 34.851 32.500 0.102 0.000 1.411 205 K HN -0.042 nan 8.250 nan 0.000 0.432 206 F N 2.749 122.787 119.950 0.146 0.000 2.553 206 F HA 0.292 4.818 4.527 -0.000 0.000 0.335 206 F C -0.965 174.822 175.800 -0.021 0.000 1.148 206 F CA -1.083 56.927 58.000 0.016 0.000 0.963 206 F CB 1.203 40.157 39.000 -0.077 0.000 1.217 206 F HN 0.360 nan 8.300 nan 0.000 0.441 207 D N 5.171 125.237 120.400 -0.557 0.000 2.339 207 D HA 0.156 4.796 4.640 -0.000 0.000 0.241 207 D C 0.707 176.445 176.300 -0.936 0.000 1.183 207 D CA 0.303 53.987 54.000 -0.526 0.000 0.859 207 D CB 1.359 41.978 40.800 -0.301 0.000 1.067 207 D HN 0.764 nan 8.370 nan 0.000 0.484 208 Q N 1.548 120.911 119.800 -0.728 0.000 1.994 208 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 208 Q C 1.830 177.505 176.000 -0.542 0.000 0.976 208 Q CA 1.035 56.467 55.803 -0.617 0.000 0.828 208 Q CB -0.059 28.567 28.738 -0.186 0.000 0.894 208 Q HN 0.462 nan 8.270 nan 0.000 0.432 209 S N 0.765 116.061 115.700 -0.672 0.000 2.383 209 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 209 S C 1.893 176.157 174.600 -0.560 0.000 1.030 209 S CA 1.624 59.261 58.200 -0.937 0.000 1.002 209 S CB -0.083 62.611 63.200 -0.842 0.000 0.829 209 S HN 0.260 nan 8.310 nan 0.000 0.467 210 K N -1.250 118.904 120.400 -0.411 0.000 2.305 210 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 210 K C 1.872 178.266 176.600 -0.342 0.000 1.047 210 K CA 0.731 56.833 56.287 -0.308 0.000 0.976 210 K CB -0.270 32.109 32.500 -0.202 0.000 0.765 210 K HN 0.565 nan 8.250 nan 0.000 0.474 211 Y N 0.950 120.955 120.300 -0.491 0.000 2.365 211 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 211 Y C 1.528 177.157 175.900 -0.452 0.000 1.119 211 Y CA 0.868 58.752 58.100 -0.361 0.000 1.203 211 Y CB 0.140 38.455 38.460 -0.242 0.000 1.026 211 Y HN -0.047 nan 8.280 nan 0.000 0.549 212 L N -0.322 120.620 121.223 -0.469 0.000 2.083 212 L HA -0.273 4.066 4.340 -0.000 0.000 0.209 212 L C 2.613 178.859 176.870 -1.041 0.000 1.083 212 L CA 1.513 55.954 54.840 -0.664 0.000 0.752 212 L CB -0.488 41.294 42.059 -0.462 0.000 0.899 212 L HN 0.344 nan 8.230 nan 0.000 0.433 213 M N 0.250 119.115 119.600 -1.226 0.000 2.192 213 M HA -0.312 4.168 4.480 -0.000 0.000 0.259 213 M C 2.410 178.415 176.300 -0.490 0.000 1.071 213 M CA 1.980 56.663 55.300 -1.027 0.000 1.082 213 M CB -0.174 32.147 32.600 -0.465 0.000 1.373 213 M HN 0.383 nan 8.290 nan 0.000 0.408 214 M N -1.691 117.562 119.600 -0.579 0.000 2.419 214 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 214 M C 0.933 177.037 176.300 -0.327 0.000 1.073 214 M CA 1.828 56.820 55.300 -0.513 0.000 1.056 214 M CB -1.162 31.000 32.600 -0.730 0.000 1.394 214 M HN 0.307 nan 8.290 nan 0.000 0.444 215 Y N 0.520 120.667 120.300 -0.256 0.000 2.482 215 Y HA 0.086 4.636 4.550 -0.000 0.000 0.270 215 Y C 1.987 177.889 175.900 0.003 0.000 1.152 215 Y CA -0.385 57.652 58.100 -0.105 0.000 1.292 215 Y CB -0.318 38.128 38.460 -0.023 0.000 1.070 215 Y HN 0.481 nan 8.280 nan 0.000 0.528 216 N N 1.390 120.196 118.700 0.177 0.000 2.122 216 N HA -0.340 4.400 4.740 -0.000 0.000 0.190 216 N C 1.360 176.917 175.510 0.078 0.000 0.966 216 N CA 2.228 55.372 53.050 0.157 0.000 0.891 216 N CB -0.341 38.188 38.487 0.070 0.000 1.065 216 N HN 0.428 nan 8.380 nan 0.000 0.704 217 D N 0.233 120.645 120.400 0.021 0.000 2.347 217 D HA -0.255 4.385 4.640 -0.000 0.000 0.208 217 D C 0.558 176.863 176.300 0.009 0.000 0.994 217 D CA 1.240 55.238 54.000 -0.004 0.000 0.924 217 D CB -0.894 39.875 40.800 -0.052 0.000 0.892 217 D HN 0.458 nan 8.370 nan 0.000 0.471 218 N N -0.944 117.770 118.700 0.023 0.000 2.714 218 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 218 N C -0.868 174.635 175.510 -0.012 0.000 1.117 218 N CA 0.805 53.849 53.050 -0.010 0.000 0.719 218 N CB -0.917 37.537 38.487 -0.056 0.000 1.081 218 N HN 0.231 nan 8.380 nan 0.000 0.557 219 K N 1.164 121.552 120.400 -0.020 0.000 2.437 219 K HA 0.008 4.328 4.320 -0.000 0.000 0.277 219 K C 0.236 176.815 176.600 -0.036 0.000 1.073 219 K CA 0.773 57.015 56.287 -0.075 0.000 1.105 219 K CB -0.327 32.075 32.500 -0.164 0.000 0.881 219 K HN 0.430 nan 8.250 nan 0.000 0.475 220 T N -0.272 114.268 114.554 -0.024 0.000 2.936 220 T HA 0.680 5.030 4.350 -0.000 0.000 0.282 220 T C 0.342 175.066 174.700 0.040 0.000 1.003 220 T CA -0.867 61.240 62.100 0.011 0.000 1.005 220 T CB 1.609 70.488 68.868 0.018 0.000 1.097 220 T HN 0.343 nan 8.240 nan 0.000 0.532 221 V N -2.113 117.842 119.914 0.068 0.000 3.147 221 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 221 V C -1.433 174.709 176.094 0.079 0.000 1.209 221 V CA -1.257 61.107 62.300 0.107 0.000 1.023 221 V CB 1.857 33.796 31.823 0.193 0.000 1.059 221 V HN 0.929 nan 8.190 nan 0.000 0.435 222 D N 2.088 122.536 120.400 0.079 0.000 2.344 222 D HA 0.312 4.951 4.640 -0.000 0.000 0.253 222 D C 1.476 177.819 176.300 0.072 0.000 1.255 222 D CA 0.806 54.842 54.000 0.059 0.000 0.894 222 D CB 1.415 42.245 40.800 0.051 0.000 1.067 222 D HN 0.889 nan 8.370 nan 0.000 0.492 223 S N 3.376 119.121 115.700 0.075 0.000 2.442 223 S HA -0.235 4.235 4.470 -0.000 0.000 0.236 223 S C 1.320 175.966 174.600 0.077 0.000 1.007 223 S CA 0.746 58.998 58.200 0.086 0.000 0.965 223 S CB -0.320 62.954 63.200 0.123 0.000 0.773 223 S HN 0.639 nan 8.310 nan 0.000 0.504 224 K N 1.401 121.854 120.400 0.089 0.000 2.444 224 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 224 K C 1.451 178.073 176.600 0.038 0.000 1.024 224 K CA 0.700 57.028 56.287 0.067 0.000 1.077 224 K CB 0.054 32.610 32.500 0.093 0.000 0.833 224 K HN 0.517 nan 8.250 nan 0.000 0.517 225 S N -0.826 114.896 115.700 0.038 0.000 2.692 225 S HA 0.081 4.551 4.470 -0.000 0.000 0.269 225 S C 0.462 175.080 174.600 0.029 0.000 1.080 225 S CA -0.493 57.725 58.200 0.030 0.000 1.058 225 S CB 0.084 63.306 63.200 0.037 0.000 0.982 225 S HN 0.067 nan 8.310 nan 0.000 0.534 226 V N 3.543 123.484 119.914 0.046 0.000 2.740 226 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 226 V C -0.883 175.210 176.094 -0.002 0.000 1.054 226 V CA 0.196 62.534 62.300 0.063 0.000 1.106 226 V CB 0.711 32.617 31.823 0.137 0.000 0.957 226 V HN 0.294 nan 8.190 nan 0.000 0.486 227 K N 6.716 127.101 120.400 -0.024 0.000 2.207 227 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 227 K C -0.742 175.726 176.600 -0.219 0.000 0.941 227 K CA -0.336 55.890 56.287 -0.101 0.000 0.825 227 K CB 1.830 34.292 32.500 -0.063 0.000 1.119 227 K HN 0.606 nan 8.250 nan 0.000 0.430 228 I N 1.315 121.682 120.570 -0.338 0.000 2.562 228 I HA 0.346 4.516 4.170 -0.000 0.000 0.301 228 I C -0.043 175.857 176.117 -0.361 0.000 1.003 228 I CA -0.596 60.379 61.300 -0.541 0.000 1.127 228 I CB 1.594 39.189 38.000 -0.675 0.000 1.304 228 I HN 0.346 nan 8.210 nan 0.000 0.446 229 E N 4.651 124.670 120.200 -0.301 0.000 2.287 229 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 229 E C -1.556 174.910 176.600 -0.224 0.000 0.896 229 E CA -0.610 55.679 56.400 -0.185 0.000 0.788 229 E CB 2.987 32.694 29.700 0.012 0.000 1.244 229 E HN 0.211 nan 8.360 nan 0.000 0.408 230 V N 3.853 123.586 119.914 -0.301 0.000 2.350 230 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 230 V C -0.260 175.567 176.094 -0.444 0.000 1.028 230 V CA -0.522 61.609 62.300 -0.283 0.000 0.860 230 V CB 0.667 32.374 31.823 -0.192 0.000 0.990 230 V HN 0.617 nan 8.190 nan 0.000 0.453 231 H N 6.309 125.105 119.070 -0.457 0.000 2.623 231 H HA 0.528 5.084 4.556 -0.000 0.000 0.299 231 H C -0.665 174.368 175.328 -0.491 0.000 1.052 231 H CA -0.289 55.414 56.048 -0.576 0.000 1.231 231 H CB 1.558 30.669 29.762 -1.084 0.000 1.389 231 H HN 0.429 nan 8.280 nan 0.000 0.469 232 L N 2.616 123.712 121.223 -0.211 0.000 2.333 232 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 232 L C 0.310 177.167 176.870 -0.023 0.000 1.010 232 L CA -0.806 53.903 54.840 -0.219 0.000 0.818 232 L CB 2.363 44.117 42.059 -0.508 0.000 1.306 232 L HN 0.585 nan 8.230 nan 0.000 0.430 233 T N -2.196 112.419 114.554 0.102 0.000 2.916 233 T HA 0.584 4.934 4.350 -0.000 0.000 0.305 233 T C -0.497 174.351 174.700 0.246 0.000 1.119 233 T CA -0.728 61.466 62.100 0.156 0.000 1.008 233 T CB 1.954 70.877 68.868 0.092 0.000 1.129 233 T HN 0.633 nan 8.240 nan 0.000 0.480 234 T N 0.304 114.952 114.554 0.157 0.000 2.823 234 T HA 0.571 4.921 4.350 -0.000 0.000 0.279 234 T C 0.769 175.493 174.700 0.040 0.000 0.998 234 T CA -0.917 61.223 62.100 0.067 0.000 0.994 234 T CB 2.005 70.868 68.868 -0.008 0.000 0.960 234 T HN 0.501 nan 8.240 nan 0.000 0.448 235 K N 2.151 122.564 120.400 0.021 0.000 1.993 235 K HA 0.011 4.331 4.320 -0.000 0.000 0.220 235 K C 1.421 178.028 176.600 0.013 0.000 1.028 235 K CA 1.416 57.717 56.287 0.023 0.000 0.994 235 K CB -0.500 32.013 32.500 0.023 0.000 0.788 235 K HN 0.879 nan 8.250 nan 0.000 0.445 236 N N -1.820 116.881 118.700 0.002 0.000 3.013 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.250 236 N C 0.127 175.632 175.510 -0.009 0.000 0.997 236 N CA 0.545 53.595 53.050 0.001 0.000 1.052 236 N CB 1.253 39.743 38.487 0.005 0.000 1.663 236 N HN 0.272 nan 8.380 nan 0.000 0.641 237 G N 0.000 108.793 108.800 -0.012 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925