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 1pn4_1_C DATA FIRST_RESID 4 DATA SEQUENCE DPVWRFDDRD VILYNIALGA TTKQLKYVYE NDSDFQVIPT FGHLITFNXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLH GEHYLKVHSW PPPTEGEIKT TFEPIATTPX DATA SEQUENCE XXXVVIVHGS KSVDNKSGEL IYSNEATYFI RNCQADNKVY ADRPAFATNQ DATA SEQUENCE FLAPKRAPDY QVDVPVSEDL AALYRLSGDR NPLQIDPNFA KGAKFPKPIL DATA SEQUENCE HGMCTYGLSA KALIDKFGMF NEIKARFTGI VFPGETLRVL AWKESDDTIV DATA SEQUENCE FQTHVVDRGT IAINNAAIKL V 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.366 176.300 0.110 0.000 2.045 4 D CA 0.000 54.061 54.000 0.101 0.000 0.868 4 D CB 0.000 40.847 40.800 0.078 0.000 0.688 5 P HA 0.153 nan 4.420 nan 0.000 0.265 5 P C -0.511 176.882 177.300 0.154 0.000 1.193 5 P CA -0.277 62.908 63.100 0.142 0.000 0.765 5 P CB 0.735 32.535 31.700 0.166 0.000 0.823 6 V N 4.177 124.183 119.914 0.154 0.000 2.435 6 V HA 0.293 4.413 4.120 0.000 0.000 0.290 6 V C -0.566 175.699 176.094 0.285 0.000 1.030 6 V CA -0.365 62.048 62.300 0.188 0.000 0.881 6 V CB 1.672 33.573 31.823 0.130 0.000 0.983 6 V HN 0.653 nan 8.190 nan 0.000 0.445 7 W N 6.505 127.865 121.300 0.101 0.000 2.391 7 W HA 0.478 5.138 4.660 0.000 0.000 0.312 7 W C -0.027 176.612 176.519 0.200 0.000 1.003 7 W CA -1.384 56.038 57.345 0.128 0.000 1.375 7 W CB 0.744 30.271 29.460 0.112 0.000 1.253 7 W HN 0.477 nan 8.180 nan 0.000 0.416 8 R N 6.510 127.104 120.500 0.156 0.000 2.248 8 R HA 0.298 4.638 4.340 0.000 0.000 0.328 8 R C -0.967 175.222 176.300 -0.185 0.000 1.067 8 R CA -0.081 55.984 56.100 -0.058 0.000 0.924 8 R CB -0.045 30.258 30.300 0.005 0.000 1.013 8 R HN 0.420 nan 8.270 nan 0.000 0.454 9 F N 1.909 121.569 119.950 -0.483 0.000 2.593 9 F HA 0.631 5.158 4.527 0.000 0.000 0.320 9 F C -1.135 174.542 175.800 -0.204 0.000 1.060 9 F CA -1.285 56.464 58.000 -0.420 0.000 0.940 9 F CB 1.422 39.948 39.000 -0.790 0.000 1.268 9 F HN 0.481 nan 8.300 nan 0.000 0.475 10 D N -0.710 119.681 120.400 -0.015 0.000 2.744 10 D HA 0.221 4.861 4.640 0.000 0.000 0.304 10 D C 0.088 176.457 176.300 0.115 0.000 1.179 10 D CA -0.260 53.704 54.000 -0.061 0.000 1.024 10 D CB 0.257 41.017 40.800 -0.067 0.000 1.453 10 D HN 0.510 nan 8.370 nan 0.000 0.529 11 D N -0.402 120.056 120.400 0.098 0.000 2.158 11 D HA -0.280 4.360 4.640 0.000 0.000 0.197 11 D C 1.675 178.100 176.300 0.208 0.000 0.995 11 D CA 1.414 55.541 54.000 0.211 0.000 0.846 11 D CB -0.172 40.664 40.800 0.061 0.000 0.941 11 D HN 0.405 nan 8.370 nan 0.000 0.456 12 R N 0.788 121.370 120.500 0.137 0.000 2.073 12 R HA -0.150 4.190 4.340 0.000 0.000 0.234 12 R C 1.331 177.749 176.300 0.195 0.000 1.134 12 R CA 1.759 57.944 56.100 0.142 0.000 0.952 12 R CB -0.242 30.120 30.300 0.103 0.000 0.850 12 R HN 0.144 nan 8.270 nan 0.000 0.433 13 D N 0.221 120.763 120.400 0.237 0.000 2.123 13 D HA -0.140 4.500 4.640 0.000 0.000 0.196 13 D C 2.007 178.533 176.300 0.377 0.000 0.992 13 D CA 1.248 55.454 54.000 0.342 0.000 0.833 13 D CB -0.149 40.931 40.800 0.467 0.000 0.954 13 D HN 0.135 nan 8.370 nan 0.000 0.455 14 V N 1.350 121.387 119.914 0.205 0.000 2.295 14 V HA -0.215 3.905 4.120 0.000 0.000 0.246 14 V C 2.539 178.753 176.094 0.201 0.000 1.049 14 V CA 1.192 63.498 62.300 0.009 0.000 1.024 14 V CB -0.286 31.461 31.823 -0.128 0.000 0.648 14 V HN 0.155 nan 8.190 nan 0.000 0.447 15 I N -0.785 119.944 120.570 0.264 0.000 2.286 15 I HA -0.182 3.988 4.170 0.000 0.000 0.245 15 I C 2.345 178.588 176.117 0.210 0.000 1.104 15 I CA 0.984 62.441 61.300 0.263 0.000 1.397 15 I CB -0.337 37.812 38.000 0.248 0.000 1.072 15 I HN 0.301 nan 8.210 nan 0.000 0.417 16 L N 0.365 121.712 121.223 0.207 0.000 2.043 16 L HA -0.292 4.048 4.340 0.000 0.000 0.212 16 L C 2.452 179.437 176.870 0.191 0.000 1.075 16 L CA 2.046 56.989 54.840 0.173 0.000 0.752 16 L CB -1.018 41.139 42.059 0.162 0.000 0.891 16 L HN 0.257 nan 8.230 nan 0.000 0.432 17 Y N 0.467 120.853 120.300 0.143 0.000 2.133 17 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 17 Y C 2.466 178.449 175.900 0.139 0.000 1.134 17 Y CA 2.076 60.270 58.100 0.157 0.000 1.133 17 Y CB -0.443 38.217 38.460 0.334 0.000 0.987 17 Y HN 0.335 nan 8.280 nan 0.000 0.502 18 N N 0.708 119.480 118.700 0.120 0.000 2.061 18 N HA -0.231 4.509 4.740 0.000 0.000 0.193 18 N C 1.993 177.474 175.510 -0.048 0.000 1.030 18 N CA 2.108 55.130 53.050 -0.047 0.000 0.856 18 N CB -0.621 37.881 38.487 0.024 0.000 1.023 18 N HN 0.466 nan 8.380 nan 0.000 0.424 19 I N 0.909 121.504 120.570 0.042 0.000 2.208 19 I HA -0.260 3.910 4.170 0.000 0.000 0.245 19 I C 2.234 178.360 176.117 0.015 0.000 1.097 19 I CA 1.115 62.443 61.300 0.047 0.000 1.363 19 I CB -0.344 37.701 38.000 0.075 0.000 1.051 19 I HN 0.086 nan 8.210 nan 0.000 0.413 20 A N 0.747 123.573 122.820 0.009 0.000 1.978 20 A HA -0.138 4.182 4.320 0.000 0.000 0.220 20 A C 2.138 179.707 177.584 -0.024 0.000 1.170 20 A CA 1.294 53.349 52.037 0.031 0.000 0.636 20 A CB -0.779 18.288 19.000 0.112 0.000 0.810 20 A HN 0.447 nan 8.150 nan 0.000 0.448 21 L N -1.300 119.846 121.223 -0.128 0.000 2.650 21 L HA 0.157 4.497 4.340 0.000 0.000 0.235 21 L C 1.604 178.427 176.870 -0.077 0.000 1.149 21 L CA 0.597 55.352 54.840 -0.142 0.000 0.887 21 L CB -0.485 41.423 42.059 -0.251 0.000 1.021 21 L HN 0.630 nan 8.230 nan 0.000 0.441 22 G N -0.322 108.455 108.800 -0.038 0.000 2.179 22 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 22 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 22 G C 0.405 175.321 174.900 0.027 0.000 0.990 22 G CA -0.124 44.976 45.100 -0.001 0.000 0.646 22 G HN 0.460 nan 8.290 nan 0.000 0.517 23 A N 0.650 123.484 122.820 0.024 0.000 2.477 23 A HA 0.711 5.031 4.320 0.000 0.000 0.246 23 A C 0.903 178.559 177.584 0.119 0.000 1.078 23 A CA 1.485 53.590 52.037 0.114 0.000 0.770 23 A CB 0.261 19.348 19.000 0.144 0.000 1.011 23 A HN 1.808 nan 8.150 nan 0.000 0.494 24 T N -1.970 112.663 114.554 0.132 0.000 2.883 24 T HA 0.523 4.873 4.350 0.000 0.000 0.284 24 T C 1.092 175.850 174.700 0.096 0.000 1.041 24 T CA 0.194 62.350 62.100 0.094 0.000 1.007 24 T CB 0.802 69.711 68.868 0.067 0.000 1.220 24 T HN 0.995 nan 8.240 nan 0.000 0.552 25 T N -1.793 112.799 114.554 0.063 0.000 3.098 25 T HA 0.030 4.380 4.350 0.000 0.000 0.266 25 T C 1.383 176.105 174.700 0.037 0.000 1.145 25 T CA 0.574 62.701 62.100 0.045 0.000 1.092 25 T CB -0.550 68.325 68.868 0.012 0.000 0.908 25 T HN 0.669 nan 8.240 nan 0.000 0.526 26 K N 0.830 121.255 120.400 0.042 0.000 2.442 26 K HA 0.041 4.361 4.320 0.000 0.000 0.198 26 K C 0.837 177.457 176.600 0.033 0.000 1.042 26 K CA 0.745 57.051 56.287 0.032 0.000 0.958 26 K CB 0.045 32.564 32.500 0.032 0.000 0.766 26 K HN 0.519 nan 8.250 nan 0.000 0.474 27 Q N 0.710 120.545 119.800 0.057 0.000 2.965 27 Q HA 0.205 4.545 4.340 0.000 0.000 0.288 27 Q C 0.355 176.392 176.000 0.062 0.000 0.974 27 Q CA -0.156 55.666 55.803 0.031 0.000 0.849 27 Q CB 0.901 29.686 28.738 0.080 0.000 1.280 27 Q HN 0.137 nan 8.270 nan 0.000 0.441 28 L N 0.794 122.055 121.223 0.063 0.000 2.187 28 L HA -0.261 4.079 4.340 0.000 0.000 0.213 28 L C 2.325 179.300 176.870 0.174 0.000 1.100 28 L CA 1.492 56.416 54.840 0.139 0.000 0.765 28 L CB -0.432 41.709 42.059 0.135 0.000 0.904 28 L HN 0.500 nan 8.230 nan 0.000 0.437 29 K N -0.667 119.755 120.400 0.036 0.000 2.211 29 K HA -0.218 4.102 4.320 0.000 0.000 0.204 29 K C 1.515 178.185 176.600 0.116 0.000 1.047 29 K CA 1.617 57.902 56.287 -0.004 0.000 0.935 29 K CB -0.311 32.047 32.500 -0.236 0.000 0.728 29 K HN 0.231 nan 8.250 nan 0.000 0.452 30 Y N 0.638 121.046 120.300 0.181 0.000 2.524 30 Y HA 0.082 4.632 4.550 0.000 0.000 0.270 30 Y C 2.020 178.085 175.900 0.276 0.000 1.094 30 Y CA -0.004 58.193 58.100 0.162 0.000 1.276 30 Y CB 0.684 39.200 38.460 0.094 0.000 1.130 30 Y HN 0.087 nan 8.280 nan 0.000 0.536 31 V N -3.879 116.284 119.914 0.414 0.000 3.477 31 V HA 0.321 4.441 4.120 0.000 0.000 0.297 31 V C -0.875 175.396 176.094 0.294 0.000 1.433 31 V CA -0.124 62.369 62.300 0.321 0.000 1.052 31 V CB -0.225 31.730 31.823 0.220 0.000 0.895 31 V HN 0.079 nan 8.190 nan 0.000 0.438 32 Y N 2.402 122.754 120.300 0.087 0.000 2.331 32 Y HA 0.492 5.043 4.550 0.000 0.000 0.326 32 Y C 1.030 176.630 175.900 -0.500 0.000 1.020 32 Y CA -1.558 56.461 58.100 -0.134 0.000 1.136 32 Y CB 1.998 40.422 38.460 -0.062 0.000 1.157 32 Y HN 0.315 nan 8.280 nan 0.000 0.444 33 E N 2.149 121.641 120.200 -1.181 0.000 2.285 33 E HA -0.113 4.237 4.350 0.000 0.000 0.194 33 E C -0.232 175.658 176.600 -1.183 0.000 0.997 33 E CA 0.995 56.265 56.400 -1.883 0.000 0.845 33 E CB 0.132 29.163 29.700 -1.115 0.000 0.782 33 E HN 0.592 nan 8.360 nan 0.000 0.491 34 N N 1.456 119.378 118.700 -1.298 0.000 2.336 34 N HA -0.006 4.734 4.740 0.000 0.000 0.189 34 N C -0.377 174.791 175.510 -0.569 0.000 1.113 34 N CA 0.145 52.688 53.050 -0.844 0.000 0.858 34 N CB 0.005 38.058 38.487 -0.724 0.000 0.970 34 N HN 0.283 nan 8.380 nan 0.000 0.471 35 D N 0.174 120.239 120.400 -0.559 0.000 2.455 35 D HA -0.012 4.628 4.640 0.000 0.000 0.241 35 D C 1.373 177.653 176.300 -0.034 0.000 1.138 35 D CA 0.069 54.008 54.000 -0.101 0.000 0.877 35 D CB 0.907 41.750 40.800 0.071 0.000 1.187 35 D HN 0.083 nan 8.370 nan 0.000 0.451 36 S N 2.285 117.981 115.700 -0.006 0.000 2.400 36 S HA -0.240 4.230 4.470 0.000 0.000 0.232 36 S C 1.324 175.934 174.600 0.016 0.000 1.025 36 S CA 1.058 59.257 58.200 -0.000 0.000 0.993 36 S CB 0.010 63.210 63.200 0.000 0.000 0.808 36 S HN 0.616 nan 8.310 nan 0.000 0.478 37 D N 0.039 120.454 120.400 0.025 0.000 2.427 37 D HA 0.279 4.919 4.640 0.000 0.000 0.224 37 D C -0.361 175.956 176.300 0.028 0.000 1.157 37 D CA -0.816 53.189 54.000 0.008 0.000 0.828 37 D CB -0.405 40.383 40.800 -0.019 0.000 0.974 37 D HN 0.305 nan 8.370 nan 0.000 0.498 38 F N 2.664 122.563 119.950 -0.086 0.000 2.608 38 F HA 0.184 4.711 4.527 0.000 0.000 0.380 38 F C 0.184 175.944 175.800 -0.067 0.000 1.083 38 F CA 0.380 58.333 58.000 -0.078 0.000 1.266 38 F CB 0.141 39.073 39.000 -0.114 0.000 1.076 38 F HN 0.148 nan 8.300 nan 0.000 0.574 39 Q N 4.305 123.678 119.800 -0.711 0.000 2.647 39 Q HA 0.571 4.911 4.340 0.000 0.000 0.283 39 Q C -2.401 173.337 176.000 -0.437 0.000 0.943 39 Q CA -1.220 54.265 55.803 -0.531 0.000 0.813 39 Q CB 1.657 30.267 28.738 -0.213 0.000 1.477 39 Q HN 0.582 nan 8.270 nan 0.000 0.393 40 V N 2.576 122.260 119.914 -0.383 0.000 2.513 40 V HA 0.502 4.622 4.120 0.000 0.000 0.299 40 V C -0.398 175.611 176.094 -0.141 0.000 1.035 40 V CA -0.959 61.156 62.300 -0.308 0.000 0.889 40 V CB 1.435 32.941 31.823 -0.530 0.000 0.988 40 V HN 0.800 nan 8.190 nan 0.000 0.440 41 I N 9.793 130.328 120.570 -0.059 0.000 2.662 41 I HA 0.164 4.334 4.170 0.000 0.000 0.285 41 I C -1.028 175.180 176.117 0.152 0.000 1.161 41 I CA -0.910 60.397 61.300 0.011 0.000 1.415 41 I CB 0.995 38.994 38.000 -0.002 0.000 1.385 41 I HN 0.587 nan 8.210 nan 0.000 0.552 42 P HA -0.119 nan 4.420 nan 0.000 0.230 42 P C 1.287 178.743 177.300 0.260 0.000 1.158 42 P CA 0.973 64.149 63.100 0.127 0.000 0.769 42 P CB -0.222 31.493 31.700 0.025 0.000 0.807 43 T N -4.245 110.529 114.554 0.365 0.000 3.025 43 T HA -0.160 4.190 4.350 0.000 0.000 0.270 43 T C 1.525 176.444 174.700 0.364 0.000 1.126 43 T CA 0.134 62.523 62.100 0.482 0.000 1.105 43 T CB -1.485 67.778 68.868 0.658 0.000 0.884 43 T HN -0.069 nan 8.240 nan 0.000 0.522 44 F N 2.955 122.848 119.950 -0.095 0.000 2.147 44 F HA -0.055 4.472 4.527 0.000 0.000 0.301 44 F C 2.266 177.734 175.800 -0.553 0.000 1.084 44 F CA 1.381 58.968 58.000 -0.689 0.000 1.268 44 F CB -0.751 37.918 39.000 -0.552 0.000 1.009 44 F HN 0.297 nan 8.300 nan 0.000 0.486 45 G N -0.845 107.603 108.800 -0.587 0.000 2.559 45 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 45 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 45 G C 1.535 176.025 174.900 -0.683 0.000 1.126 45 G CA 0.764 45.011 45.100 -1.422 0.000 0.778 45 G HN 0.681 nan 8.290 nan 0.000 0.543 46 H N 0.220 119.056 119.070 -0.389 0.000 2.495 46 H HA 0.126 4.682 4.556 0.000 0.000 0.287 46 H C 1.964 177.113 175.328 -0.299 0.000 1.033 46 H CA 0.293 56.218 56.048 -0.206 0.000 1.307 46 H CB -0.369 29.285 29.762 -0.179 0.000 1.401 46 H HN 0.325 nan 8.280 nan 0.000 0.555 47 L N 1.440 121.955 121.223 -1.179 0.000 2.549 47 L HA -0.107 4.233 4.340 0.000 0.000 0.229 47 L C 2.321 178.586 176.870 -1.009 0.000 1.158 47 L CA 0.503 54.655 54.840 -1.147 0.000 0.842 47 L CB -0.511 40.774 42.059 -1.290 0.000 0.952 47 L HN 0.278 nan 8.230 nan 0.000 0.452 48 I N -3.483 116.636 120.570 -0.751 0.000 2.454 48 I HA -0.193 3.977 4.170 0.000 0.000 0.254 48 I C 2.194 178.163 176.117 -0.246 0.000 1.156 48 I CA 1.436 62.460 61.300 -0.461 0.000 1.433 48 I CB -1.462 36.456 38.000 -0.137 0.000 1.082 48 I HN -0.014 nan 8.210 nan 0.000 0.432 49 T N 1.265 115.631 114.554 -0.314 0.000 2.699 49 T HA -0.141 4.209 4.350 0.000 0.000 0.268 49 T C 1.391 175.728 174.700 -0.604 0.000 1.036 49 T CA 2.354 64.192 62.100 -0.437 0.000 1.147 49 T CB -0.490 67.859 68.868 -0.865 0.000 0.862 49 T HN 0.431 nan 8.240 nan 0.000 0.446 50 F N 0.432 120.215 119.950 -0.278 0.000 2.500 50 F HA 0.335 4.862 4.527 0.000 0.000 0.285 50 F C 1.484 177.075 175.800 -0.349 0.000 1.088 50 F CA -0.404 57.425 58.000 -0.285 0.000 1.432 50 F CB -0.203 38.624 39.000 -0.289 0.000 1.131 50 F HN -0.016 nan 8.300 nan 0.000 0.582 73 H N 2.825 122.074 119.070 0.299 0.000 3.004 73 H HA 0.397 4.954 4.556 0.000 0.000 0.267 73 H C 0.893 176.380 175.328 0.266 0.000 1.165 73 H CA 0.527 56.736 56.048 0.268 0.000 1.450 73 H CB 1.018 30.821 29.762 0.067 0.000 1.488 73 H HN 0.828 nan 8.280 nan 0.000 0.478 74 G N 3.712 112.762 108.800 0.416 0.000 2.510 74 G HA2 0.002 3.962 3.960 0.000 0.000 0.212 74 G HA3 0.002 3.962 3.960 0.000 0.000 0.212 74 G C -0.052 175.015 174.900 0.278 0.000 1.151 74 G CA 0.033 45.332 45.100 0.332 0.000 0.817 74 G HN 0.576 nan 8.290 nan 0.000 0.534 75 E N -1.284 119.044 120.200 0.214 0.000 2.366 75 E HA 0.495 4.845 4.350 0.000 0.000 0.278 75 E C -1.943 174.764 176.600 0.178 0.000 0.923 75 E CA -0.717 55.725 56.400 0.069 0.000 0.761 75 E CB 2.418 32.148 29.700 0.051 0.000 1.231 75 E HN 0.228 nan 8.360 nan 0.000 0.443 76 H N 0.602 119.701 119.070 0.050 0.000 2.771 76 H HA 0.401 4.957 4.556 0.000 0.000 0.361 76 H C -2.015 173.511 175.328 0.331 0.000 1.108 76 H CA -0.615 55.548 56.048 0.193 0.000 1.201 76 H CB 1.181 30.984 29.762 0.067 0.000 1.681 76 H HN 0.523 nan 8.280 nan 0.000 0.534 77 Y N 5.430 125.687 120.300 -0.071 0.000 2.376 77 Y HA 0.528 5.078 4.550 0.000 0.000 0.340 77 Y C -2.079 173.888 175.900 0.111 0.000 0.965 77 Y CA -1.050 57.129 58.100 0.132 0.000 1.078 77 Y CB 1.086 39.615 38.460 0.115 0.000 1.193 77 Y HN 0.670 nan 8.280 nan 0.000 0.452 78 L N 6.770 127.777 121.223 -0.360 0.000 2.410 78 L HA 0.627 4.967 4.340 0.000 0.000 0.270 78 L C -1.733 174.825 176.870 -0.521 0.000 0.983 78 L CA -0.660 54.039 54.840 -0.235 0.000 0.822 78 L CB 1.711 43.898 42.059 0.214 0.000 1.285 78 L HN 0.755 nan 8.230 nan 0.000 0.409 79 K N 3.630 123.819 120.400 -0.351 0.000 2.324 79 K HA 0.687 5.007 4.320 0.000 0.000 0.253 79 K C -1.720 174.847 176.600 -0.054 0.000 0.932 79 K CA -0.700 55.440 56.287 -0.245 0.000 0.799 79 K CB 2.096 34.402 32.500 -0.322 0.000 1.154 79 K HN 0.438 nan 8.250 nan 0.000 0.425 80 V N 5.561 125.472 119.914 -0.005 0.000 2.348 80 V HA 0.176 4.296 4.120 0.000 0.000 0.270 80 V C 0.691 176.734 176.094 -0.085 0.000 1.037 80 V CA -0.537 61.798 62.300 0.059 0.000 0.872 80 V CB 0.841 32.841 31.823 0.295 0.000 1.002 80 V HN 0.878 nan 8.190 nan 0.000 0.464 81 H N 1.857 120.962 119.070 0.057 0.000 2.544 81 H HA 0.141 4.697 4.556 0.000 0.000 0.269 81 H C 0.981 176.337 175.328 0.046 0.000 0.970 81 H CA 0.558 56.638 56.048 0.053 0.000 1.219 81 H CB 0.972 30.755 29.762 0.034 0.000 1.421 81 H HN 0.566 nan 8.280 nan 0.000 0.555 82 S N 0.825 116.583 115.700 0.098 0.000 2.733 82 S HA 0.162 4.632 4.470 0.000 0.000 0.307 82 S C -1.217 173.399 174.600 0.026 0.000 1.127 82 S CA -0.704 57.523 58.200 0.045 0.000 1.097 82 S CB 0.514 63.688 63.200 -0.042 0.000 1.003 82 S HN 0.330 nan 8.310 nan 0.000 0.477 83 W N 6.704 127.962 121.300 -0.070 0.000 2.520 83 W HA 0.485 5.145 4.660 0.000 0.000 0.323 83 W C -2.278 174.205 176.519 -0.060 0.000 1.062 83 W CA -1.910 55.392 57.345 -0.073 0.000 1.215 83 W CB 1.387 30.813 29.460 -0.057 0.000 1.340 83 W HN 0.527 nan 8.180 nan 0.000 0.516 84 P HA 0.303 nan 4.420 nan 0.000 0.276 84 P C -2.598 174.214 177.300 -0.813 0.000 1.244 84 P CA -1.083 61.181 63.100 -1.394 0.000 0.801 84 P CB 0.150 31.284 31.700 -0.943 0.000 1.006 85 P HA 0.180 nan 4.420 nan 0.000 0.271 85 P C -2.401 174.683 177.300 -0.361 0.000 1.218 85 P CA -1.166 61.624 63.100 -0.516 0.000 0.780 85 P CB -0.690 30.770 31.700 -0.400 0.000 0.901 86 P HA 0.093 nan 4.420 nan 0.000 0.274 86 P C 0.683 177.972 177.300 -0.017 0.000 1.231 86 P CA -0.030 63.018 63.100 -0.087 0.000 0.790 86 P CB 0.339 32.056 31.700 0.029 0.000 0.951 87 T N -2.459 112.063 114.554 -0.054 0.000 3.060 87 T HA 0.172 4.522 4.350 0.000 0.000 0.249 87 T C 0.357 175.116 174.700 0.098 0.000 1.079 87 T CA -0.055 62.011 62.100 -0.056 0.000 1.013 87 T CB -0.208 68.543 68.868 -0.195 0.000 0.975 87 T HN 0.661 nan 8.240 nan 0.000 0.518 88 E N -0.960 119.180 120.200 -0.100 0.000 2.401 88 E HA 0.619 4.969 4.350 0.000 0.000 0.280 88 E C -0.282 175.741 176.600 -0.962 0.000 1.039 88 E CA -1.123 54.868 56.400 -0.683 0.000 0.814 88 E CB 1.232 30.726 29.700 -0.342 0.000 1.275 88 E HN 0.274 nan 8.360 nan 0.000 0.448 89 G N 0.854 108.866 108.800 -1.313 0.000 2.332 89 G HA2 0.155 4.115 3.960 0.000 0.000 0.265 89 G HA3 0.155 4.115 3.960 0.000 0.000 0.265 89 G C -1.666 172.865 174.900 -0.615 0.000 1.329 89 G CA -0.749 43.917 45.100 -0.724 0.000 0.949 89 G HN 0.546 nan 8.290 nan 0.000 0.476 90 E N -0.450 119.609 120.200 -0.234 0.000 2.210 90 E HA 0.618 4.968 4.350 0.000 0.000 0.266 90 E C -0.987 175.669 176.600 0.093 0.000 0.883 90 E CA -0.599 55.767 56.400 -0.056 0.000 0.761 90 E CB 2.651 32.331 29.700 -0.034 0.000 1.156 90 E HN 0.401 nan 8.360 nan 0.000 0.412 91 I N 2.653 123.344 120.570 0.202 0.000 2.406 91 I HA 0.258 4.428 4.170 0.000 0.000 0.290 91 I C -0.284 175.964 176.117 0.218 0.000 0.999 91 I CA -0.631 60.818 61.300 0.248 0.000 1.124 91 I CB 1.563 39.785 38.000 0.370 0.000 1.289 91 I HN 0.206 nan 8.210 nan 0.000 0.441 92 K N 4.716 125.201 120.400 0.142 0.000 2.213 92 K HA 0.508 4.828 4.320 0.000 0.000 0.270 92 K C -0.895 175.744 176.600 0.066 0.000 1.002 92 K CA -0.288 56.063 56.287 0.106 0.000 0.868 92 K CB 1.133 33.675 32.500 0.069 0.000 1.093 92 K HN 0.527 nan 8.250 nan 0.000 0.454 93 T N 2.512 117.090 114.554 0.039 0.000 2.823 93 T HA 0.277 4.627 4.350 0.000 0.000 0.279 93 T C -0.754 173.857 174.700 -0.150 0.000 0.998 93 T CA -0.536 61.496 62.100 -0.113 0.000 0.994 93 T CB 1.605 70.337 68.868 -0.226 0.000 0.960 93 T HN 0.465 nan 8.240 nan 0.000 0.448 94 T N 3.644 118.052 114.554 -0.244 0.000 2.770 94 T HA 0.569 4.919 4.350 0.000 0.000 0.283 94 T C -0.611 173.882 174.700 -0.344 0.000 0.988 94 T CA -0.404 61.599 62.100 -0.160 0.000 0.957 94 T CB 0.151 68.975 68.868 -0.074 0.000 0.930 94 T HN 0.309 nan 8.240 nan 0.000 0.443 95 F N 2.067 121.994 119.950 -0.039 0.000 2.425 95 F HA 0.617 5.144 4.527 0.000 0.000 0.331 95 F C 0.756 176.511 175.800 -0.075 0.000 1.085 95 F CA -0.886 57.052 58.000 -0.104 0.000 1.028 95 F CB 1.314 40.271 39.000 -0.070 0.000 1.177 95 F HN 0.517 nan 8.300 nan 0.000 0.487 96 E N 3.648 123.872 120.200 0.040 0.000 2.354 96 E HA 0.348 4.698 4.350 0.000 0.000 0.283 96 E C -3.258 173.360 176.600 0.030 0.000 0.938 96 E CA -2.189 54.230 56.400 0.031 0.000 0.777 96 E CB 2.799 32.503 29.700 0.007 0.000 1.222 96 E HN 0.176 nan 8.360 nan 0.000 0.423 97 P HA 0.248 nan 4.420 nan 0.000 0.278 97 P C -0.028 177.316 177.300 0.074 0.000 1.238 97 P CA -0.200 62.935 63.100 0.058 0.000 0.794 97 P CB 1.553 33.084 31.700 -0.281 0.000 0.955 98 I N 0.632 121.307 120.570 0.176 0.000 3.366 98 I HA 0.284 4.454 4.170 0.000 0.000 0.267 98 I C 0.870 177.182 176.117 0.326 0.000 1.149 98 I CA 0.435 61.863 61.300 0.213 0.000 1.436 98 I CB 0.304 38.385 38.000 0.134 0.000 1.379 98 I HN 0.388 nan 8.210 nan 0.000 0.460 99 A N -0.252 122.755 122.820 0.312 0.000 2.594 99 A HA 0.736 5.056 4.320 0.000 0.000 0.295 99 A C -0.974 176.769 177.584 0.265 0.000 1.071 99 A CA -0.300 51.908 52.037 0.284 0.000 0.685 99 A CB 1.398 20.478 19.000 0.134 0.000 1.285 99 A HN 0.001 nan 8.150 nan 0.000 0.405 100 T N 1.762 116.449 114.554 0.223 0.000 2.841 100 T HA 0.726 5.076 4.350 0.000 0.000 0.285 100 T C -0.900 173.843 174.700 0.073 0.000 0.991 100 T CA -0.256 61.935 62.100 0.152 0.000 0.966 100 T CB 1.521 70.501 68.868 0.187 0.000 0.962 100 T HN 0.711 nan 8.240 nan 0.000 0.438 101 T N 4.756 119.343 114.554 0.054 0.000 3.011 101 T HA 0.468 4.818 4.350 0.000 0.000 0.303 101 T C -2.639 172.072 174.700 0.018 0.000 0.997 101 T CA -1.158 60.961 62.100 0.031 0.000 1.007 101 T CB 1.869 70.760 68.868 0.038 0.000 1.017 101 T HN 0.219 nan 8.240 nan 0.000 0.443 108 V N 5.649 125.516 119.914 -0.079 0.000 2.370 108 V HA 0.543 4.663 4.120 0.000 0.000 0.279 108 V C -0.095 176.053 176.094 0.089 0.000 1.029 108 V CA -0.281 62.046 62.300 0.045 0.000 0.870 108 V CB 1.558 33.468 31.823 0.144 0.000 0.984 108 V HN 0.650 nan 8.190 nan 0.000 0.451 109 I N 5.498 126.152 120.570 0.139 0.000 2.377 109 I HA 0.485 4.655 4.170 0.000 0.000 0.293 109 I C -0.499 175.740 176.117 0.205 0.000 0.987 109 I CA -0.709 60.695 61.300 0.173 0.000 1.185 109 I CB 1.995 40.097 38.000 0.171 0.000 1.341 109 I HN 0.277 nan 8.210 nan 0.000 0.455 110 V N 5.479 125.504 119.914 0.185 0.000 2.513 110 V HA 0.391 4.511 4.120 0.000 0.000 0.299 110 V C -0.374 175.869 176.094 0.248 0.000 1.035 110 V CA -0.622 61.780 62.300 0.169 0.000 0.889 110 V CB 1.632 33.526 31.823 0.119 0.000 0.988 110 V HN 0.676 nan 8.190 nan 0.000 0.440 111 H N 2.182 121.315 119.070 0.105 0.000 2.744 111 H HA 0.591 5.147 4.556 0.000 0.000 0.339 111 H C -0.087 175.322 175.328 0.134 0.000 1.004 111 H CA -0.361 55.773 56.048 0.143 0.000 1.257 111 H CB 1.992 31.897 29.762 0.237 0.000 1.552 111 H HN 0.872 nan 8.280 nan 0.000 0.522 112 G N 1.693 110.418 108.800 -0.125 0.000 2.462 112 G HA2 0.437 4.397 3.960 0.000 0.000 0.319 112 G HA3 0.437 4.397 3.960 0.000 0.000 0.319 112 G C -0.921 173.850 174.900 -0.215 0.000 1.171 112 G CA -0.384 44.653 45.100 -0.105 0.000 0.920 112 G HN 0.555 nan 8.290 nan 0.000 0.499 113 S N -0.242 115.361 115.700 -0.162 0.000 2.542 113 S HA 0.599 5.070 4.470 0.000 0.000 0.276 113 S C -1.292 173.198 174.600 -0.184 0.000 1.148 113 S CA -0.976 57.022 58.200 -0.337 0.000 0.886 113 S CB 1.940 64.810 63.200 -0.550 0.000 1.109 113 S HN 0.569 nan 8.310 nan 0.000 0.458 114 K N 1.856 122.127 120.400 -0.215 0.000 2.426 114 K HA 0.624 4.944 4.320 0.000 0.000 0.254 114 K C -1.146 175.400 176.600 -0.090 0.000 0.936 114 K CA -0.623 55.610 56.287 -0.091 0.000 0.801 114 K CB 2.179 34.635 32.500 -0.073 0.000 1.139 114 K HN 0.559 nan 8.250 nan 0.000 0.424 115 S N 2.039 117.750 115.700 0.018 0.000 2.474 115 S HA 0.342 4.812 4.470 0.000 0.000 0.321 115 S C -0.469 174.185 174.600 0.089 0.000 1.080 115 S CA -0.848 57.394 58.200 0.070 0.000 1.106 115 S CB 0.954 64.269 63.200 0.190 0.000 0.984 115 S HN 0.417 nan 8.310 nan 0.000 0.464 116 V N 0.701 120.650 119.914 0.058 0.000 2.732 116 V HA 0.575 4.695 4.120 0.000 0.000 0.310 116 V C 0.025 176.159 176.094 0.067 0.000 1.053 116 V CA -1.092 61.233 62.300 0.042 0.000 0.957 116 V CB 1.512 33.343 31.823 0.013 0.000 1.018 116 V HN 0.680 nan 8.190 nan 0.000 0.452 117 D N 2.668 123.095 120.400 0.044 0.000 2.412 117 D HA -0.011 4.629 4.640 0.000 0.000 0.257 117 D C 0.901 177.219 176.300 0.029 0.000 1.217 117 D CA 0.511 54.535 54.000 0.040 0.000 0.897 117 D CB 0.815 41.620 40.800 0.009 0.000 1.132 117 D HN 0.790 nan 8.370 nan 0.000 0.493 118 N N 4.002 122.725 118.700 0.038 0.000 2.289 118 N HA -0.141 4.599 4.740 0.000 0.000 0.184 118 N C 1.288 176.804 175.510 0.010 0.000 1.016 118 N CA 1.197 54.265 53.050 0.030 0.000 0.872 118 N CB 0.238 38.750 38.487 0.041 0.000 0.973 118 N HN 0.391 nan 8.380 nan 0.000 0.433 119 K N -0.789 119.609 120.400 -0.003 0.000 2.031 119 K HA 0.011 4.331 4.320 0.000 0.000 0.205 119 K C 1.905 178.500 176.600 -0.009 0.000 1.049 119 K CA 1.538 57.818 56.287 -0.012 0.000 0.939 119 K CB -0.110 32.374 32.500 -0.026 0.000 0.717 119 K HN 0.277 nan 8.250 nan 0.000 0.438 120 S N -0.995 114.700 115.700 -0.009 0.000 2.502 120 S HA 0.169 4.639 4.470 0.000 0.000 0.215 120 S C 1.512 176.109 174.600 -0.005 0.000 1.009 120 S CA 0.417 58.611 58.200 -0.009 0.000 0.908 120 S CB 0.695 63.887 63.200 -0.013 0.000 0.801 120 S HN 0.457 nan 8.310 nan 0.000 0.505 121 G N 1.465 110.264 108.800 -0.001 0.000 2.179 121 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 121 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 121 G C -0.136 174.760 174.900 -0.006 0.000 0.977 121 G CA 0.370 45.469 45.100 -0.001 0.000 0.641 121 G HN 0.796 nan 8.290 nan 0.000 0.533 122 E N 0.320 120.516 120.200 -0.007 0.000 2.384 122 E HA 0.352 4.702 4.350 0.000 0.000 0.266 122 E C 0.382 176.973 176.600 -0.014 0.000 1.012 122 E CA -0.803 55.590 56.400 -0.012 0.000 0.901 122 E CB 0.353 30.046 29.700 -0.012 0.000 0.967 122 E HN 0.387 nan 8.360 nan 0.000 0.435 123 L N 6.296 127.502 121.223 -0.028 0.000 2.360 123 L HA 0.057 4.397 4.340 0.000 0.000 0.276 123 L C 0.267 177.139 176.870 0.004 0.000 1.121 123 L CA 0.222 55.036 54.840 -0.044 0.000 0.845 123 L CB 0.639 42.607 42.059 -0.153 0.000 1.143 123 L HN 0.686 nan 8.230 nan 0.000 0.452 124 I N 4.428 125.004 120.570 0.009 0.000 3.132 124 I HA 0.149 4.319 4.170 0.000 0.000 0.255 124 I C -0.222 175.837 176.117 -0.097 0.000 1.118 124 I CA 0.453 61.683 61.300 -0.117 0.000 1.463 124 I CB -0.593 37.263 38.000 -0.241 0.000 1.356 124 I HN 0.421 nan 8.210 nan 0.000 0.463 125 Y N 0.066 120.491 120.300 0.208 0.000 2.477 125 Y HA 0.536 5.086 4.550 0.000 0.000 0.347 125 Y C 0.097 176.138 175.900 0.236 0.000 0.981 125 Y CA -0.873 57.355 58.100 0.213 0.000 1.033 125 Y CB 1.923 40.458 38.460 0.125 0.000 1.245 125 Y HN -0.219 nan 8.280 nan 0.000 0.455 126 S N 2.551 118.512 115.700 0.435 0.000 2.500 126 S HA 0.531 5.001 4.470 0.000 0.000 0.301 126 S C -1.037 173.684 174.600 0.201 0.000 1.092 126 S CA -0.904 57.483 58.200 0.313 0.000 1.030 126 S CB 0.777 64.264 63.200 0.479 0.000 1.031 126 S HN 0.576 nan 8.310 nan 0.000 0.483 127 N N 2.162 120.947 118.700 0.142 0.000 2.258 127 N HA 0.323 5.063 4.740 0.000 0.000 0.299 127 N C -1.449 174.103 175.510 0.069 0.000 1.047 127 N CA -0.475 52.633 53.050 0.096 0.000 0.814 127 N CB 2.143 40.713 38.487 0.138 0.000 1.413 127 N HN 0.596 nan 8.380 nan 0.000 0.478 128 E N 0.955 121.173 120.200 0.029 0.000 2.185 128 E HA 0.496 4.846 4.350 0.000 0.000 0.261 128 E C -1.043 175.439 176.600 -0.197 0.000 0.879 128 E CA -0.730 55.677 56.400 0.012 0.000 0.756 128 E CB 1.908 31.683 29.700 0.126 0.000 1.152 128 E HN 0.545 nan 8.360 nan 0.000 0.416 129 A N 2.927 125.694 122.820 -0.088 0.000 2.288 129 A HA 0.516 4.836 4.320 0.000 0.000 0.320 129 A C -0.187 177.294 177.584 -0.171 0.000 1.217 129 A CA -0.485 51.518 52.037 -0.057 0.000 0.840 129 A CB 0.930 19.913 19.000 -0.030 0.000 1.179 129 A HN 0.458 nan 8.150 nan 0.000 0.504 130 T N 2.719 117.210 114.554 -0.106 0.000 2.794 130 T HA 0.559 4.909 4.350 0.000 0.000 0.280 130 T C -1.142 173.470 174.700 -0.146 0.000 0.987 130 T CA 0.235 62.293 62.100 -0.070 0.000 0.993 130 T CB 0.274 69.186 68.868 0.073 0.000 0.939 130 T HN 0.412 nan 8.240 nan 0.000 0.449 131 Y N 1.372 121.828 120.300 0.260 0.000 2.393 131 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 131 Y C -0.478 175.561 175.900 0.230 0.000 0.988 131 Y CA -1.760 56.483 58.100 0.239 0.000 1.078 131 Y CB 1.218 39.755 38.460 0.129 0.000 1.203 131 Y HN 0.643 nan 8.280 nan 0.000 0.453 132 F N 4.858 124.973 119.950 0.274 0.000 2.334 132 F HA 0.556 5.083 4.527 0.000 0.000 0.367 132 F C -0.716 175.171 175.800 0.145 0.000 1.115 132 F CA -0.955 57.148 58.000 0.172 0.000 1.116 132 F CB 0.191 39.274 39.000 0.139 0.000 1.230 132 F HN 0.344 nan 8.300 nan 0.000 0.484 133 I N 6.684 127.090 120.570 -0.272 0.000 2.307 133 I HA 0.298 4.468 4.170 0.000 0.000 0.287 133 I C 0.094 175.990 176.117 -0.368 0.000 1.054 133 I CA -0.676 60.507 61.300 -0.195 0.000 1.218 133 I CB 0.804 38.737 38.000 -0.113 0.000 1.398 133 I HN 0.478 nan 8.210 nan 0.000 0.475 134 R N 6.585 126.982 120.500 -0.171 0.000 2.401 134 R HA 0.124 4.464 4.340 0.000 0.000 0.299 134 R C 0.355 176.618 176.300 -0.062 0.000 1.064 134 R CA 0.090 56.141 56.100 -0.081 0.000 1.000 134 R CB 0.239 30.637 30.300 0.163 0.000 0.973 134 R HN 0.617 nan 8.270 nan 0.000 0.438 135 N N 2.313 120.976 118.700 -0.063 0.000 2.727 135 N HA -0.258 4.482 4.740 0.000 0.000 0.249 135 N C 0.295 175.779 175.510 -0.043 0.000 1.048 135 N CA 1.123 54.155 53.050 -0.029 0.000 0.714 135 N CB -1.610 36.882 38.487 0.009 0.000 0.959 135 N HN 0.650 nan 8.380 nan 0.000 0.544 136 C N 0.237 119.492 119.300 -0.075 0.000 2.674 136 C HA 0.102 4.562 4.460 0.000 0.000 0.276 136 C C 1.628 176.589 174.990 -0.050 0.000 1.300 136 C CA 0.867 59.848 59.018 -0.061 0.000 1.732 136 C CB -0.806 26.888 27.740 -0.077 0.000 2.076 136 C HN 0.664 nan 8.230 nan 0.000 0.548 137 Q N 0.641 120.408 119.800 -0.056 0.000 2.368 137 Q HA -0.205 4.135 4.340 0.000 0.000 0.371 137 Q C -0.426 175.558 176.000 -0.026 0.000 1.284 137 Q CA 0.895 56.675 55.803 -0.038 0.000 1.193 137 Q CB -1.000 27.722 28.738 -0.026 0.000 1.376 137 Q HN 0.799 nan 8.270 nan 0.000 0.320 138 A N 3.667 126.471 122.820 -0.026 0.000 2.410 138 A HA 0.429 4.749 4.320 0.000 0.000 0.289 138 A C -0.285 177.298 177.584 -0.002 0.000 1.200 138 A CA -0.333 51.696 52.037 -0.013 0.000 0.751 138 A CB 0.747 19.739 19.000 -0.013 0.000 1.161 138 A HN 0.749 nan 8.150 nan 0.000 0.459 139 D N 2.299 122.700 120.400 0.002 0.000 2.303 139 D HA -0.174 4.466 4.640 0.000 0.000 0.233 139 D C -0.042 176.264 176.300 0.011 0.000 1.313 139 D CA 0.099 54.102 54.000 0.004 0.000 0.883 139 D CB 0.439 41.239 40.800 -0.000 0.000 1.220 139 D HN 0.400 nan 8.370 nan 0.000 0.490 140 N N 0.842 119.539 118.700 -0.005 0.000 2.438 140 N HA 0.023 4.763 4.740 0.000 0.000 0.267 140 N C -0.668 174.803 175.510 -0.065 0.000 1.222 140 N CA 0.438 53.475 53.050 -0.022 0.000 0.930 140 N CB 0.107 38.579 38.487 -0.026 0.000 1.083 140 N HN 0.277 nan 8.380 nan 0.000 0.476 141 K N 1.411 121.750 120.400 -0.102 0.000 2.532 141 K HA 0.457 4.777 4.320 0.000 0.000 0.265 141 K C -1.342 175.064 176.600 -0.324 0.000 0.948 141 K CA -0.834 55.274 56.287 -0.297 0.000 0.842 141 K CB 2.195 34.377 32.500 -0.531 0.000 1.392 141 K HN 0.068 nan 8.250 nan 0.000 0.436 142 V N 2.890 122.570 119.914 -0.391 0.000 2.443 142 V HA 0.241 4.361 4.120 0.000 0.000 0.293 142 V C -0.734 175.175 176.094 -0.308 0.000 1.021 142 V CA -0.548 61.611 62.300 -0.236 0.000 0.848 142 V CB 0.904 32.667 31.823 -0.100 0.000 0.998 142 V HN 0.786 nan 8.190 nan 0.000 0.424 143 Y N 2.631 122.948 120.300 0.028 0.000 2.481 143 Y HA 0.707 5.257 4.550 0.000 0.000 0.258 143 Y C 1.024 176.940 175.900 0.027 0.000 1.103 143 Y CA 0.523 58.641 58.100 0.031 0.000 1.287 143 Y CB 0.738 39.225 38.460 0.046 0.000 1.108 143 Y HN 0.697 nan 8.280 nan 0.000 0.529 144 A N -0.978 121.936 122.820 0.156 0.000 2.608 144 A HA 0.455 4.775 4.320 0.000 0.000 0.292 144 A C -1.564 176.052 177.584 0.053 0.000 1.066 144 A CA -0.938 51.155 52.037 0.094 0.000 0.676 144 A CB 0.732 19.791 19.000 0.098 0.000 1.277 144 A HN -0.067 nan 8.150 nan 0.000 0.413 145 D N 0.540 120.960 120.400 0.033 0.000 2.357 145 D HA 0.488 5.129 4.640 0.000 0.000 0.242 145 D C -0.030 176.274 176.300 0.007 0.000 1.153 145 D CA 0.388 54.396 54.000 0.014 0.000 0.918 145 D CB 0.627 41.434 40.800 0.011 0.000 1.181 145 D HN 0.455 nan 8.370 nan 0.000 0.435 146 R N 0.840 121.329 120.500 -0.019 0.000 2.744 146 R HA 0.441 4.781 4.340 0.000 0.000 0.279 146 R C -2.270 173.986 176.300 -0.073 0.000 0.977 146 R CA -1.564 54.501 56.100 -0.059 0.000 0.906 146 R CB 1.634 31.882 30.300 -0.086 0.000 1.197 146 R HN 0.276 nan 8.270 nan 0.000 0.463 147 P HA 0.065 nan 4.420 nan 0.000 0.271 147 P C 0.135 177.386 177.300 -0.081 0.000 1.218 147 P CA -0.121 62.942 63.100 -0.062 0.000 0.780 147 P CB 0.867 32.548 31.700 -0.031 0.000 0.901 148 A N 2.149 124.967 122.820 -0.003 0.000 1.908 148 A HA -0.234 4.086 4.320 0.000 0.000 0.218 148 A C 1.927 179.497 177.584 -0.023 0.000 1.181 148 A CA 1.376 53.399 52.037 -0.024 0.000 0.627 148 A CB -1.579 17.426 19.000 0.009 0.000 0.818 148 A HN 0.573 nan 8.150 nan 0.000 0.445 149 F N 0.662 120.599 119.950 -0.022 0.000 2.216 149 F HA -0.087 4.441 4.527 0.000 0.000 0.300 149 F C 2.477 178.316 175.800 0.065 0.000 1.085 149 F CA 1.048 59.129 58.000 0.135 0.000 1.326 149 F CB -0.163 39.039 39.000 0.337 0.000 1.027 149 F HN 0.254 nan 8.300 nan 0.000 0.497 150 A N -0.986 121.784 122.820 -0.083 0.000 2.014 150 A HA -0.116 4.204 4.320 0.000 0.000 0.218 150 A C 2.050 179.545 177.584 -0.147 0.000 1.163 150 A CA 1.852 53.727 52.037 -0.269 0.000 0.652 150 A CB -1.189 17.313 19.000 -0.830 0.000 0.808 150 A HN 0.436 nan 8.150 nan 0.000 0.449 151 T N -3.183 111.255 114.554 -0.193 0.000 3.040 151 T HA 0.103 4.453 4.350 0.000 0.000 0.250 151 T C 0.625 175.147 174.700 -0.297 0.000 1.058 151 T CA -0.203 61.782 62.100 -0.191 0.000 0.988 151 T CB -0.383 68.397 68.868 -0.146 0.000 0.993 151 T HN 0.231 nan 8.240 nan 0.000 0.519 152 N N 2.121 120.526 118.700 -0.491 0.000 2.454 152 N HA 0.030 4.770 4.740 0.000 0.000 0.260 152 N C 0.922 175.934 175.510 -0.830 0.000 1.218 152 N CA 0.038 52.584 53.050 -0.839 0.000 0.904 152 N CB 1.086 38.630 38.487 -1.572 0.000 1.065 152 N HN 0.182 nan 8.380 nan 0.000 0.462 153 Q N 2.594 122.047 119.800 -0.577 0.000 2.297 153 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 153 Q C -0.100 175.748 176.000 -0.253 0.000 0.962 153 Q CA 0.242 55.839 55.803 -0.343 0.000 0.879 153 Q CB -0.238 28.364 28.738 -0.227 0.000 0.947 153 Q HN 0.657 nan 8.270 nan 0.000 0.462 154 F N -0.100 119.712 119.950 -0.230 0.000 2.907 154 F HA -0.241 4.286 4.527 0.000 0.000 0.244 154 F C -0.022 175.628 175.800 -0.251 0.000 1.007 154 F CA -0.063 57.785 58.000 -0.254 0.000 0.872 154 F CB -2.294 36.526 39.000 -0.300 0.000 0.767 154 F HN 0.025 nan 8.300 nan 0.000 0.837 155 L N 0.872 122.039 121.223 -0.094 0.000 2.513 155 L HA 0.271 4.611 4.340 0.000 0.000 0.272 155 L C 1.197 177.916 176.870 -0.252 0.000 1.187 155 L CA -0.039 54.706 54.840 -0.157 0.000 0.895 155 L CB 0.442 42.410 42.059 -0.151 0.000 1.147 155 L HN 0.452 nan 8.230 nan 0.000 0.483 156 A N 7.123 129.735 122.820 -0.347 0.000 2.537 156 A HA 0.277 4.598 4.320 0.000 0.000 0.260 156 A C -1.912 175.270 177.584 -0.670 0.000 1.082 156 A CA -0.936 50.676 52.037 -0.708 0.000 0.765 156 A CB -0.768 17.821 19.000 -0.685 0.000 1.019 156 A HN 0.482 nan 8.150 nan 0.000 0.507 157 P HA 0.153 nan 4.420 nan 0.000 0.272 157 P C 0.310 177.389 177.300 -0.368 0.000 1.223 157 P CA -0.414 62.404 63.100 -0.470 0.000 0.784 157 P CB 0.696 32.168 31.700 -0.381 0.000 0.923 158 K N 0.822 121.127 120.400 -0.159 0.000 2.362 158 K HA -0.072 4.248 4.320 0.000 0.000 0.200 158 K C 1.260 177.886 176.600 0.044 0.000 1.046 158 K CA 0.818 57.072 56.287 -0.054 0.000 0.952 158 K CB -0.267 32.214 32.500 -0.032 0.000 0.753 158 K HN 0.623 nan 8.250 nan 0.000 0.466 159 R N 0.162 120.715 120.500 0.088 0.000 2.652 159 R HA 0.461 4.801 4.340 0.000 0.000 0.271 159 R C -0.030 176.474 176.300 0.339 0.000 1.129 159 R CA -0.286 55.920 56.100 0.177 0.000 1.200 159 R CB 0.315 30.712 30.300 0.161 0.000 1.146 159 R HN -0.150 nan 8.270 nan 0.000 0.581 160 A N 1.413 124.374 122.820 0.235 0.000 2.483 160 A HA 0.282 4.602 4.320 0.000 0.000 0.238 160 A C -2.024 175.652 177.584 0.154 0.000 1.070 160 A CA -1.326 50.824 52.037 0.187 0.000 0.770 160 A CB -0.464 18.580 19.000 0.073 0.000 1.008 160 A HN 0.605 nan 8.150 nan 0.000 0.497 161 P HA 0.072 nan 4.420 nan 0.000 0.268 161 P C -0.086 177.006 177.300 -0.346 0.000 1.205 161 P CA -0.076 62.551 63.100 -0.788 0.000 0.771 161 P CB 0.538 31.726 31.700 -0.853 0.000 0.858 162 D N 0.369 120.602 120.400 -0.279 0.000 2.224 162 D HA -0.088 4.552 4.640 0.000 0.000 0.205 162 D C 0.157 176.515 176.300 0.098 0.000 0.965 162 D CA 1.768 55.764 54.000 -0.006 0.000 0.852 162 D CB -0.010 40.853 40.800 0.104 0.000 0.947 162 D HN 0.390 nan 8.370 nan 0.000 0.494 163 Y N -0.069 120.154 120.300 -0.128 0.000 2.544 163 Y HA 0.400 4.950 4.550 0.000 0.000 0.342 163 Y C -1.479 174.318 175.900 -0.170 0.000 1.062 163 Y CA -0.917 57.126 58.100 -0.096 0.000 1.023 163 Y CB 1.575 40.040 38.460 0.008 0.000 1.308 163 Y HN -0.349 nan 8.280 nan 0.000 0.457 164 Q N 3.710 123.018 119.800 -0.821 0.000 2.289 164 Q HA 0.736 5.076 4.340 0.000 0.000 0.270 164 Q C -2.265 173.211 176.000 -0.873 0.000 1.038 164 Q CA -0.804 54.596 55.803 -0.672 0.000 0.812 164 Q CB 2.689 31.191 28.738 -0.394 0.000 1.300 164 Q HN 0.660 nan 8.270 nan 0.000 0.427 165 V N 3.093 122.665 119.914 -0.569 0.000 2.777 165 V HA 0.384 4.504 4.120 0.000 0.000 0.306 165 V C -1.752 174.239 176.094 -0.171 0.000 1.112 165 V CA -0.642 61.437 62.300 -0.369 0.000 0.917 165 V CB 2.308 33.960 31.823 -0.286 0.000 1.018 165 V HN 0.815 nan 8.190 nan 0.000 0.426 166 D N 3.979 124.310 120.400 -0.116 0.000 2.256 166 D HA 0.547 5.187 4.640 0.000 0.000 0.250 166 D C -0.529 175.755 176.300 -0.027 0.000 1.093 166 D CA 0.255 54.221 54.000 -0.057 0.000 0.882 166 D CB 1.956 42.728 40.800 -0.046 0.000 1.185 166 D HN 0.340 nan 8.370 nan 0.000 0.437 167 V N 4.440 124.352 119.914 -0.004 0.000 2.398 167 V HA 0.282 4.402 4.120 0.000 0.000 0.282 167 V C -2.308 173.797 176.094 0.018 0.000 1.014 167 V CA -1.670 60.635 62.300 0.009 0.000 0.838 167 V CB 1.619 33.450 31.823 0.014 0.000 1.018 167 V HN 0.385 nan 8.190 nan 0.000 0.432 168 P HA 0.153 nan 4.420 nan 0.000 0.268 168 P C -0.595 176.721 177.300 0.026 0.000 1.205 168 P CA 0.091 63.205 63.100 0.023 0.000 0.771 168 P CB 0.751 32.463 31.700 0.020 0.000 0.858 169 V N 2.894 122.828 119.914 0.034 0.000 2.334 169 V HA 0.223 4.343 4.120 0.000 0.000 0.281 169 V C 0.626 176.745 176.094 0.040 0.000 1.016 169 V CA -0.537 61.784 62.300 0.035 0.000 0.832 169 V CB 1.041 32.889 31.823 0.042 0.000 0.999 169 V HN 0.605 nan 8.190 nan 0.000 0.439 170 S N 3.761 119.483 115.700 0.037 0.000 2.568 170 S HA 0.053 4.523 4.470 0.000 0.000 0.282 170 S C 1.310 175.939 174.600 0.047 0.000 1.338 170 S CA -0.205 58.018 58.200 0.039 0.000 1.045 170 S CB 0.736 63.958 63.200 0.037 0.000 0.873 170 S HN 0.753 nan 8.310 nan 0.000 0.516 171 E N 2.000 122.227 120.200 0.045 0.000 2.187 171 E HA -0.168 4.182 4.350 0.000 0.000 0.199 171 E C 0.479 177.110 176.600 0.052 0.000 1.004 171 E CA 1.433 57.862 56.400 0.048 0.000 0.813 171 E CB -0.100 29.623 29.700 0.038 0.000 0.736 171 E HN 0.709 nan 8.360 nan 0.000 0.468 172 D N -0.413 120.017 120.400 0.049 0.000 2.402 172 D HA 0.002 4.642 4.640 0.000 0.000 0.216 172 D C 1.646 177.984 176.300 0.064 0.000 1.128 172 D CA -0.207 53.825 54.000 0.053 0.000 0.833 172 D CB 0.297 41.123 40.800 0.044 0.000 0.971 172 D HN 0.060 nan 8.370 nan 0.000 0.503 173 L N 1.875 123.138 121.223 0.066 0.000 2.017 173 L HA -0.122 4.218 4.340 0.000 0.000 0.208 173 L C 2.301 179.242 176.870 0.118 0.000 1.073 173 L CA 1.656 56.542 54.840 0.076 0.000 0.745 173 L CB -0.690 41.402 42.059 0.054 0.000 0.894 173 L HN -0.001 nan 8.230 nan 0.000 0.432 174 A N -0.520 122.382 122.820 0.136 0.000 1.927 174 A HA -0.253 4.067 4.320 0.000 0.000 0.220 174 A C 2.444 180.159 177.584 0.218 0.000 1.185 174 A CA 2.239 54.419 52.037 0.239 0.000 0.639 174 A CB -1.248 17.858 19.000 0.177 0.000 0.820 174 A HN 0.583 nan 8.150 nan 0.000 0.451 175 A N -1.194 121.701 122.820 0.126 0.000 1.972 175 A HA 0.046 4.366 4.320 0.000 0.000 0.219 175 A C 2.121 179.745 177.584 0.066 0.000 1.169 175 A CA 1.723 53.810 52.037 0.084 0.000 0.635 175 A CB -0.413 18.622 19.000 0.058 0.000 0.810 175 A HN 0.695 nan 8.150 nan 0.000 0.446 176 L N -2.419 118.850 121.223 0.077 0.000 2.168 176 L HA 0.087 4.427 4.340 0.000 0.000 0.203 176 L C 2.234 179.128 176.870 0.040 0.000 1.078 176 L CA 1.736 56.611 54.840 0.058 0.000 0.780 176 L CB -0.720 41.378 42.059 0.065 0.000 0.939 176 L HN 0.459 nan 8.230 nan 0.000 0.451 177 Y N 1.395 121.662 120.300 -0.056 0.000 2.224 177 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 177 Y C 2.655 178.416 175.900 -0.231 0.000 1.146 177 Y CA 2.173 60.191 58.100 -0.137 0.000 1.182 177 Y CB -0.212 38.122 38.460 -0.209 0.000 0.983 177 Y HN 0.314 nan 8.280 nan 0.000 0.524 178 R N 0.253 120.642 120.500 -0.185 0.000 2.193 178 R HA -0.126 4.214 4.340 0.000 0.000 0.229 178 R C 1.693 177.859 176.300 -0.223 0.000 1.110 178 R CA 1.694 57.654 56.100 -0.235 0.000 0.988 178 R CB -1.093 29.236 30.300 0.050 0.000 0.871 178 R HN 0.413 nan 8.270 nan 0.000 0.458 179 L N 1.032 122.166 121.223 -0.150 0.000 2.450 179 L HA -0.047 4.293 4.340 0.000 0.000 0.224 179 L C 1.869 178.661 176.870 -0.129 0.000 1.149 179 L CA 0.706 55.486 54.840 -0.099 0.000 0.816 179 L CB -0.275 41.765 42.059 -0.032 0.000 0.932 179 L HN 0.262 nan 8.230 nan 0.000 0.449 180 S N -0.860 114.680 115.700 -0.267 0.000 2.496 180 S HA 0.102 4.572 4.470 0.000 0.000 0.224 180 S C 1.488 175.912 174.600 -0.294 0.000 0.996 180 S CA 1.030 59.081 58.200 -0.248 0.000 0.927 180 S CB 0.426 63.396 63.200 -0.383 0.000 0.774 180 S HN 0.698 nan 8.310 nan 0.000 0.524 181 G N 0.385 108.974 108.800 -0.352 0.000 3.859 181 G HA2 -0.073 3.887 3.960 0.000 0.000 0.198 181 G HA3 -0.073 3.887 3.960 0.000 0.000 0.198 181 G C -0.481 174.158 174.900 -0.436 0.000 0.972 181 G CA -0.283 44.623 45.100 -0.323 0.000 0.882 181 G HN 0.363 nan 8.290 nan 0.000 0.364 182 D N 1.465 121.405 120.400 -0.766 0.000 2.422 182 D HA 0.411 5.052 4.640 0.000 0.000 0.227 182 D C 1.319 177.433 176.300 -0.309 0.000 1.190 182 D CA -0.482 52.969 54.000 -0.915 0.000 0.905 182 D CB 0.557 40.564 40.800 -1.322 0.000 1.034 182 D HN 0.061 nan 8.370 nan 0.000 0.507 183 R N 2.465 122.837 120.500 -0.213 0.000 2.335 183 R HA 0.043 4.383 4.340 0.000 0.000 0.223 183 R C 0.326 176.544 176.300 -0.137 0.000 0.940 183 R CA -0.324 55.704 56.100 -0.121 0.000 1.086 183 R CB -1.133 29.105 30.300 -0.103 0.000 1.073 183 R HN 0.348 nan 8.270 nan 0.000 0.504 184 N N 2.909 121.516 118.700 -0.155 0.000 2.223 184 N HA -0.080 4.660 4.740 0.000 0.000 0.271 184 N C -1.640 173.689 175.510 -0.302 0.000 1.315 184 N CA -0.922 51.998 53.050 -0.218 0.000 0.835 184 N CB 0.956 39.338 38.487 -0.175 0.000 1.066 184 N HN -0.046 nan 8.380 nan 0.000 0.486 185 P HA -0.138 nan 4.420 nan 0.000 0.221 185 P C 1.520 178.597 177.300 -0.372 0.000 1.145 185 P CA 0.418 63.200 63.100 -0.531 0.000 0.795 185 P CB 0.213 31.302 31.700 -1.018 0.000 0.775 186 L N -0.369 120.662 121.223 -0.321 0.000 2.127 186 L HA -0.177 4.163 4.340 0.000 0.000 0.211 186 L C 1.678 178.436 176.870 -0.187 0.000 1.089 186 L CA 2.034 56.835 54.840 -0.066 0.000 0.757 186 L CB -1.095 40.917 42.059 -0.078 0.000 0.899 186 L HN -0.106 nan 8.230 nan 0.000 0.434 187 Q N -1.902 117.726 119.800 -0.287 0.000 2.360 187 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 187 Q C 1.159 177.077 176.000 -0.137 0.000 0.915 187 Q CA 0.652 56.260 55.803 -0.325 0.000 0.943 187 Q CB 0.661 28.941 28.738 -0.765 0.000 1.064 187 Q HN 0.571 nan 8.270 nan 0.000 0.511 188 I N -1.885 118.633 120.570 -0.086 0.000 4.881 188 I HA 0.122 4.292 4.170 0.000 0.000 0.319 188 I C -0.962 175.156 176.117 0.001 0.000 1.205 188 I CA 0.135 61.420 61.300 -0.025 0.000 1.368 188 I CB 1.031 39.017 38.000 -0.024 0.000 1.484 188 I HN -0.145 nan 8.210 nan 0.000 0.486 189 D N 1.753 122.154 120.400 0.002 0.000 2.347 189 D HA 0.291 4.931 4.640 0.000 0.000 0.235 189 D C -1.869 174.495 176.300 0.106 0.000 1.149 189 D CA -2.418 51.613 54.000 0.052 0.000 0.850 189 D CB 1.872 42.705 40.800 0.055 0.000 1.061 189 D HN 0.040 nan 8.370 nan 0.000 0.487 190 P HA -0.109 nan 4.420 nan 0.000 0.216 190 P C 1.047 178.415 177.300 0.114 0.000 1.150 190 P CA 0.734 63.893 63.100 0.098 0.000 0.837 190 P CB 0.333 32.074 31.700 0.070 0.000 0.786 191 N N -1.434 117.331 118.700 0.109 0.000 2.149 191 N HA -0.159 4.581 4.740 0.000 0.000 0.188 191 N C 1.491 177.078 175.510 0.129 0.000 1.019 191 N CA 1.018 54.129 53.050 0.102 0.000 0.857 191 N CB -0.895 37.646 38.487 0.090 0.000 0.997 191 N HN 0.153 nan 8.380 nan 0.000 0.426 192 F N 1.329 121.298 119.950 0.032 0.000 2.149 192 F HA 0.083 4.610 4.527 0.000 0.000 0.294 192 F C 2.207 178.047 175.800 0.067 0.000 1.095 192 F CA 0.961 58.982 58.000 0.035 0.000 1.276 192 F CB -0.380 38.627 39.000 0.012 0.000 1.023 192 F HN -0.000 nan 8.300 nan 0.000 0.480 193 A N 0.355 123.361 122.820 0.310 0.000 1.917 193 A HA -0.255 4.065 4.320 0.000 0.000 0.219 193 A C 2.258 179.991 177.584 0.250 0.000 1.182 193 A CA 2.083 54.278 52.037 0.263 0.000 0.633 193 A CB -0.721 18.395 19.000 0.194 0.000 0.819 193 A HN 0.442 nan 8.150 nan 0.000 0.448 194 K N -1.211 119.276 120.400 0.146 0.000 2.103 194 K HA -0.059 4.261 4.320 0.000 0.000 0.204 194 K C 2.116 178.724 176.600 0.014 0.000 1.052 194 K CA 0.892 57.232 56.287 0.089 0.000 0.945 194 K CB -0.399 32.138 32.500 0.062 0.000 0.722 194 K HN 0.479 nan 8.250 nan 0.000 0.443 195 G N 0.875 109.643 108.800 -0.053 0.000 2.448 195 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 195 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 195 G C 1.278 176.086 174.900 -0.153 0.000 1.127 195 G CA 0.847 45.867 45.100 -0.134 0.000 0.766 195 G HN 0.335 nan 8.290 nan 0.000 0.552 196 A N -0.355 122.404 122.820 -0.102 0.000 2.337 196 A HA 0.444 4.764 4.320 0.000 0.000 0.227 196 A C 1.231 178.810 177.584 -0.008 0.000 1.259 196 A CA 0.682 52.727 52.037 0.012 0.000 0.870 196 A CB -0.246 18.866 19.000 0.187 0.000 0.927 196 A HN 0.354 nan 8.150 nan 0.000 0.497 197 K N -2.120 118.245 120.400 -0.058 0.000 3.379 197 K HA -0.165 4.155 4.320 0.000 0.000 0.300 197 K C -1.019 175.408 176.600 -0.289 0.000 1.302 197 K CA 0.738 56.919 56.287 -0.176 0.000 0.877 197 K CB -2.219 30.142 32.500 -0.231 0.000 1.343 197 K HN 0.473 nan 8.250 nan 0.000 0.488 198 F N 0.883 120.861 119.950 0.047 0.000 2.399 198 F HA 0.244 4.771 4.527 0.000 0.000 0.328 198 F C -0.807 175.054 175.800 0.102 0.000 1.084 198 F CA -2.259 55.806 58.000 0.108 0.000 1.053 198 F CB 0.566 39.646 39.000 0.134 0.000 1.209 198 F HN -0.221 nan 8.300 nan 0.000 0.502 199 P HA -0.045 nan 4.420 nan 0.000 0.225 199 P C -0.775 176.607 177.300 0.136 0.000 1.156 199 P CA 1.116 64.300 63.100 0.140 0.000 0.787 199 P CB 0.289 32.019 31.700 0.050 0.000 0.802 200 K N -2.713 117.830 120.400 0.238 0.000 2.658 200 K HA 0.489 4.809 4.320 0.000 0.000 0.293 200 K C -3.483 173.277 176.600 0.266 0.000 1.026 200 K CA -2.154 54.247 56.287 0.190 0.000 0.871 200 K CB 0.291 32.842 32.500 0.085 0.000 1.524 200 K HN -0.396 nan 8.250 nan 0.000 0.400 201 P HA 0.060 nan 4.420 nan 0.000 0.266 201 P C -0.459 176.879 177.300 0.062 0.000 1.195 201 P CA -0.122 63.017 63.100 0.065 0.000 0.768 201 P CB 0.227 31.947 31.700 0.033 0.000 0.838 202 I N 0.059 120.516 120.570 -0.188 0.000 2.793 202 I HA 0.515 4.685 4.170 0.000 0.000 0.313 202 I C -0.214 175.747 176.117 -0.261 0.000 0.998 202 I CA -1.413 59.689 61.300 -0.329 0.000 1.140 202 I CB 0.883 38.506 38.000 -0.628 0.000 1.327 202 I HN 0.045 nan 8.210 nan 0.000 0.491 203 L N 3.028 124.118 121.223 -0.221 0.000 2.371 203 L HA 0.326 4.666 4.340 0.000 0.000 0.272 203 L C -0.231 176.528 176.870 -0.185 0.000 1.124 203 L CA 0.215 54.977 54.840 -0.129 0.000 0.816 203 L CB 0.152 42.173 42.059 -0.063 0.000 1.129 203 L HN 0.507 nan 8.230 nan 0.000 0.448 204 H N 3.737 122.693 119.070 -0.190 0.000 3.125 204 H HA 0.110 4.666 4.556 0.000 0.000 0.310 204 H C 1.349 176.527 175.328 -0.250 0.000 0.980 204 H CA 0.854 56.781 56.048 -0.203 0.000 1.422 204 H CB 0.372 30.037 29.762 -0.161 0.000 1.432 204 H HN 0.846 nan 8.280 nan 0.000 0.577 205 G N 3.082 111.768 108.800 -0.190 0.000 2.556 205 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 205 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 205 G C 1.459 176.243 174.900 -0.193 0.000 1.156 205 G CA 0.865 45.748 45.100 -0.361 0.000 0.766 205 G HN 0.479 nan 8.290 nan 0.000 0.583 206 M N -0.061 119.427 119.600 -0.186 0.000 2.374 206 M HA 0.032 4.512 4.480 0.000 0.000 0.264 206 M C 2.574 178.817 176.300 -0.095 0.000 1.067 206 M CA 0.152 55.370 55.300 -0.137 0.000 1.103 206 M CB -1.470 31.024 32.600 -0.178 0.000 1.402 206 M HN 0.421 nan 8.290 nan 0.000 0.444 207 C N 0.451 119.519 119.300 -0.387 0.000 2.476 207 C HA -0.120 4.340 4.460 0.000 0.000 0.278 207 C C 2.747 177.642 174.990 -0.158 0.000 1.274 207 C CA 1.575 60.217 59.018 -0.628 0.000 1.713 207 C CB -0.911 26.251 27.740 -0.964 0.000 2.039 207 C HN 0.539 nan 8.230 nan 0.000 0.484 208 T N -0.713 113.831 114.554 -0.018 0.000 2.759 208 T HA -0.206 4.144 4.350 0.000 0.000 0.269 208 T C 1.469 176.293 174.700 0.206 0.000 1.042 208 T CA 2.061 64.220 62.100 0.099 0.000 1.140 208 T CB -0.525 68.433 68.868 0.150 0.000 0.864 208 T HN 0.752 nan 8.240 nan 0.000 0.455 209 Y N 1.579 121.965 120.300 0.144 0.000 2.220 209 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 209 Y C 2.528 178.513 175.900 0.141 0.000 1.129 209 Y CA 1.206 59.427 58.100 0.201 0.000 1.161 209 Y CB -0.634 37.992 38.460 0.277 0.000 0.997 209 Y HN 0.180 nan 8.280 nan 0.000 0.522 210 G N -0.052 108.960 108.800 0.352 0.000 2.403 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 210 G C 1.622 176.567 174.900 0.075 0.000 1.154 210 G CA 0.950 46.195 45.100 0.243 0.000 0.784 210 G HN 0.418 nan 8.290 nan 0.000 0.538 211 L N 0.800 122.039 121.223 0.027 0.000 2.046 211 L HA -0.080 4.260 4.340 0.000 0.000 0.208 211 L C 3.204 180.073 176.870 -0.002 0.000 1.077 211 L CA 1.181 56.018 54.840 -0.005 0.000 0.747 211 L CB -0.327 41.728 42.059 -0.007 0.000 0.896 211 L HN 0.159 nan 8.230 nan 0.000 0.432 212 S N -0.151 115.549 115.700 -0.001 0.000 2.356 212 S HA -0.205 4.266 4.470 0.000 0.000 0.223 212 S C 2.188 176.668 174.600 -0.200 0.000 1.032 212 S CA 1.284 59.429 58.200 -0.091 0.000 1.005 212 S CB -0.367 62.798 63.200 -0.057 0.000 0.867 212 S HN 0.508 nan 8.310 nan 0.000 0.449 213 A N 1.683 124.424 122.820 -0.132 0.000 1.933 213 A HA -0.129 4.191 4.320 0.000 0.000 0.218 213 A C 2.067 179.721 177.584 0.115 0.000 1.175 213 A CA 1.487 53.511 52.037 -0.022 0.000 0.628 213 A CB -0.441 18.700 19.000 0.235 0.000 0.814 213 A HN 0.326 nan 8.150 nan 0.000 0.444 214 K N -0.060 120.375 120.400 0.059 0.000 2.057 214 K HA -0.066 4.254 4.320 0.000 0.000 0.206 214 K C 2.187 178.820 176.600 0.055 0.000 1.050 214 K CA 1.316 57.625 56.287 0.038 0.000 0.935 214 K CB -0.395 32.086 32.500 -0.031 0.000 0.715 214 K HN 0.361 nan 8.250 nan 0.000 0.439 215 A N 1.525 124.362 122.820 0.029 0.000 1.902 215 A HA -0.113 4.207 4.320 0.000 0.000 0.217 215 A C 2.294 179.919 177.584 0.068 0.000 1.181 215 A CA 1.178 53.246 52.037 0.052 0.000 0.623 215 A CB -0.554 18.472 19.000 0.042 0.000 0.818 215 A HN 0.305 nan 8.150 nan 0.000 0.443 216 L N -0.699 120.547 121.223 0.038 0.000 2.083 216 L HA -0.172 4.168 4.340 0.000 0.000 0.209 216 L C 2.426 179.391 176.870 0.159 0.000 1.083 216 L CA 1.157 56.058 54.840 0.101 0.000 0.752 216 L CB -0.483 41.538 42.059 -0.063 0.000 0.899 216 L HN 0.376 nan 8.230 nan 0.000 0.433 217 I N -0.426 120.251 120.570 0.179 0.000 2.252 217 I HA -0.263 3.907 4.170 0.000 0.000 0.245 217 I C 2.099 178.281 176.117 0.109 0.000 1.102 217 I CA 0.997 62.419 61.300 0.204 0.000 1.385 217 I CB -0.381 37.758 38.000 0.232 0.000 1.064 217 I HN 0.232 nan 8.210 nan 0.000 0.414 218 D N 0.938 121.383 120.400 0.076 0.000 2.133 218 D HA -0.244 4.396 4.640 0.000 0.000 0.195 218 D C 2.080 178.310 176.300 -0.116 0.000 0.997 218 D CA 1.506 55.519 54.000 0.022 0.000 0.840 218 D CB -0.104 40.718 40.800 0.037 0.000 0.947 218 D HN 0.167 nan 8.370 nan 0.000 0.452 219 K N -0.648 119.580 120.400 -0.287 0.000 2.099 219 K HA 0.040 4.360 4.320 0.000 0.000 0.203 219 K C 1.535 177.749 176.600 -0.643 0.000 1.047 219 K CA 0.779 56.645 56.287 -0.702 0.000 0.963 219 K CB -0.194 31.381 32.500 -1.542 0.000 0.759 219 K HN 0.039 nan 8.250 nan 0.000 0.451 220 F N -0.391 119.469 119.950 -0.151 0.000 2.717 220 F HA 0.417 4.944 4.527 0.000 0.000 0.297 220 F C 0.986 176.768 175.800 -0.030 0.000 1.113 220 F CA 0.441 58.381 58.000 -0.100 0.000 1.319 220 F CB 0.846 39.792 39.000 -0.090 0.000 1.097 220 F HN 0.231 nan 8.300 nan 0.000 0.595 221 G N 0.324 109.217 108.800 0.156 0.000 2.525 221 G HA2 -0.094 3.866 3.960 0.000 0.000 0.685 221 G HA3 -0.094 3.866 3.960 0.000 0.000 0.685 221 G C -0.545 174.464 174.900 0.182 0.000 1.290 221 G CA -1.086 44.092 45.100 0.130 0.000 0.915 221 G HN -0.162 nan 8.290 nan 0.000 0.548 222 M N -0.029 119.651 119.600 0.133 0.000 2.198 222 M HA 0.639 5.119 4.480 0.000 0.000 0.315 222 M C 0.300 176.628 176.300 0.047 0.000 1.134 222 M CA 0.038 55.407 55.300 0.115 0.000 1.171 222 M CB 0.369 33.099 32.600 0.218 0.000 1.413 222 M HN 0.828 nan 8.290 nan 0.000 0.467 223 F N 0.523 120.456 119.950 -0.028 0.000 2.601 223 F HA 0.463 4.990 4.527 0.000 0.000 0.309 223 F C 0.166 175.857 175.800 -0.180 0.000 1.089 223 F CA -1.259 56.643 58.000 -0.162 0.000 0.940 223 F CB 0.568 39.527 39.000 -0.068 0.000 1.273 223 F HN 0.598 nan 8.300 nan 0.000 0.450 224 N N -0.616 118.030 118.700 -0.091 0.000 2.236 224 N HA 0.209 4.949 4.740 0.000 0.000 0.196 224 N C -0.772 174.764 175.510 0.044 0.000 1.114 224 N CA -0.018 53.004 53.050 -0.047 0.000 0.859 224 N CB 0.491 38.846 38.487 -0.221 0.000 0.982 224 N HN 0.818 nan 8.380 nan 0.000 0.493 225 E N -0.082 120.172 120.200 0.090 0.000 2.321 225 E HA 0.500 4.850 4.350 0.000 0.000 0.278 225 E C -1.840 174.659 176.600 -0.168 0.000 0.902 225 E CA -0.616 55.662 56.400 -0.204 0.000 0.758 225 E CB 2.352 31.654 29.700 -0.663 0.000 1.213 225 E HN 0.173 nan 8.360 nan 0.000 0.426 226 I N 2.407 122.946 120.570 -0.053 0.000 2.827 226 I HA 0.497 4.667 4.170 0.000 0.000 0.298 226 I C -1.988 174.348 176.117 0.365 0.000 1.235 226 I CA -0.486 60.871 61.300 0.095 0.000 1.021 226 I CB 1.587 39.569 38.000 -0.029 0.000 1.259 226 I HN 0.299 nan 8.210 nan 0.000 0.427 227 K N 5.733 126.409 120.400 0.460 0.000 2.525 227 K HA 0.860 5.180 4.320 0.000 0.000 0.254 227 K C -2.276 174.433 176.600 0.181 0.000 0.934 227 K CA -0.463 56.111 56.287 0.478 0.000 0.802 227 K CB 2.313 35.219 32.500 0.677 0.000 1.295 227 K HN 0.784 nan 8.250 nan 0.000 0.433 228 A N 3.214 126.116 122.820 0.138 0.000 2.604 228 A HA 0.564 4.884 4.320 0.000 0.000 0.295 228 A C -1.655 175.774 177.584 -0.257 0.000 1.067 228 A CA -0.809 51.147 52.037 -0.136 0.000 0.683 228 A CB 1.605 20.465 19.000 -0.234 0.000 1.281 228 A HN 0.732 nan 8.150 nan 0.000 0.407 229 R N 1.130 121.438 120.500 -0.320 0.000 2.338 229 R HA 0.600 4.940 4.340 0.000 0.000 0.317 229 R C -1.647 174.420 176.300 -0.390 0.000 0.968 229 R CA -0.469 55.449 56.100 -0.304 0.000 0.849 229 R CB 0.392 30.602 30.300 -0.150 0.000 1.128 229 R HN 0.518 nan 8.270 nan 0.000 0.448 230 F N 3.136 123.075 119.950 -0.019 0.000 2.444 230 F HA 0.160 4.687 4.527 0.000 0.000 0.360 230 F C 1.398 177.178 175.800 -0.034 0.000 1.106 230 F CA -0.168 57.818 58.000 -0.024 0.000 1.170 230 F CB 1.657 40.627 39.000 -0.048 0.000 1.113 230 F HN 0.582 nan 8.300 nan 0.000 0.521 231 T N -0.844 113.775 114.554 0.109 0.000 3.043 231 T HA 0.566 4.916 4.350 0.000 0.000 0.272 231 T C 0.391 175.107 174.700 0.026 0.000 0.990 231 T CA -0.024 62.093 62.100 0.028 0.000 0.897 231 T CB 0.109 68.957 68.868 -0.033 0.000 1.111 231 T HN 0.780 nan 8.240 nan 0.000 0.529 232 G N 1.716 110.552 108.800 0.060 0.000 2.655 232 G HA2 0.519 4.479 3.960 0.000 0.000 0.296 232 G HA3 0.519 4.479 3.960 0.000 0.000 0.296 232 G C -0.915 174.001 174.900 0.026 0.000 1.485 232 G CA -1.058 44.064 45.100 0.036 0.000 0.869 232 G HN 0.623 nan 8.290 nan 0.000 0.540 233 I N -0.760 119.800 120.570 -0.016 0.000 2.764 233 I HA 0.802 4.972 4.170 0.000 0.000 0.294 233 I C -0.536 175.470 176.117 -0.185 0.000 1.045 233 I CA -0.891 60.329 61.300 -0.132 0.000 1.340 233 I CB 1.500 39.376 38.000 -0.207 0.000 1.436 233 I HN 0.203 nan 8.210 nan 0.000 0.567 234 V N 4.188 123.941 119.914 -0.268 0.000 2.735 234 V HA 0.472 4.592 4.120 0.000 0.000 0.310 234 V C -0.665 175.230 176.094 -0.331 0.000 1.061 234 V CA -0.377 61.812 62.300 -0.185 0.000 0.913 234 V CB 1.714 33.508 31.823 -0.049 0.000 1.005 234 V HN 0.551 nan 8.190 nan 0.000 0.428 235 F N 3.529 123.489 119.950 0.016 0.000 2.443 235 F HA 0.575 5.102 4.527 0.000 0.000 0.335 235 F C -2.166 173.640 175.800 0.009 0.000 1.104 235 F CA -2.651 55.353 58.000 0.007 0.000 1.013 235 F CB 1.507 40.521 39.000 0.024 0.000 1.136 235 F HN 0.268 nan 8.300 nan 0.000 0.470 236 P HA 0.132 nan 4.420 nan 0.000 0.264 236 P C 0.656 178.027 177.300 0.119 0.000 1.183 236 P CA 1.297 64.470 63.100 0.121 0.000 0.763 236 P CB 0.508 32.268 31.700 0.099 0.000 0.807 237 G N 1.292 110.143 108.800 0.084 0.000 2.213 237 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 237 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 237 G C 0.120 175.061 174.900 0.068 0.000 0.991 237 G CA -0.341 44.798 45.100 0.065 0.000 0.629 237 G HN 0.539 nan 8.290 nan 0.000 0.517 238 E N 0.550 120.807 120.200 0.095 0.000 2.345 238 E HA 0.516 4.866 4.350 0.000 0.000 0.259 238 E C -0.371 176.271 176.600 0.071 0.000 1.117 238 E CA 0.013 56.470 56.400 0.096 0.000 0.913 238 E CB 0.774 30.561 29.700 0.145 0.000 1.057 238 E HN 0.114 nan 8.360 nan 0.000 0.432 239 T N 2.151 116.745 114.554 0.065 0.000 2.758 239 T HA 0.350 4.700 4.350 0.000 0.000 0.285 239 T C 0.008 174.744 174.700 0.060 0.000 0.981 239 T CA -0.557 61.573 62.100 0.050 0.000 0.965 239 T CB 0.289 69.179 68.868 0.037 0.000 0.927 239 T HN 0.192 nan 8.240 nan 0.000 0.448 240 L N 3.096 124.352 121.223 0.055 0.000 2.375 240 L HA 0.590 4.930 4.340 0.000 0.000 0.271 240 L C 0.678 177.577 176.870 0.049 0.000 1.107 240 L CA -0.771 54.110 54.840 0.068 0.000 0.806 240 L CB 0.854 42.953 42.059 0.068 0.000 1.146 240 L HN 0.409 nan 8.230 nan 0.000 0.447 241 R N 1.676 122.216 120.500 0.067 0.000 2.435 241 R HA 0.505 4.845 4.340 0.000 0.000 0.308 241 R C -1.535 174.782 176.300 0.030 0.000 0.975 241 R CA -0.544 55.562 56.100 0.010 0.000 0.867 241 R CB 1.587 31.867 30.300 -0.032 0.000 1.171 241 R HN 0.421 nan 8.270 nan 0.000 0.470 242 V N 5.923 125.834 119.914 -0.005 0.000 2.498 242 V HA 0.312 4.432 4.120 0.000 0.000 0.279 242 V C -0.410 175.654 176.094 -0.050 0.000 1.048 242 V CA -0.591 61.733 62.300 0.040 0.000 0.967 242 V CB 1.343 33.183 31.823 0.028 0.000 0.988 242 V HN 0.563 nan 8.190 nan 0.000 0.473 243 L N 4.841 126.071 121.223 0.011 0.000 2.325 243 L HA 0.808 5.148 4.340 0.000 0.000 0.281 243 L C 0.169 176.937 176.870 -0.171 0.000 1.004 243 L CA -0.191 54.524 54.840 -0.208 0.000 0.823 243 L CB 1.423 43.340 42.059 -0.235 0.000 1.236 243 L HN 0.777 nan 8.230 nan 0.000 0.415 244 A N 3.834 126.462 122.820 -0.321 0.000 2.365 244 A HA 0.834 5.154 4.320 0.000 0.000 0.318 244 A C -1.666 175.733 177.584 -0.309 0.000 1.091 244 A CA -0.553 51.456 52.037 -0.047 0.000 0.763 244 A CB 1.214 20.416 19.000 0.336 0.000 1.248 244 A HN 0.622 nan 8.150 nan 0.000 0.442 245 W N 1.986 123.316 121.300 0.051 0.000 2.619 245 W HA 0.354 5.014 4.660 0.000 0.000 0.327 245 W C -0.133 176.322 176.519 -0.106 0.000 1.027 245 W CA -0.777 56.571 57.345 0.004 0.000 1.233 245 W CB 1.957 31.420 29.460 0.005 0.000 1.370 245 W HN 0.731 nan 8.180 nan 0.000 0.453 246 K N 2.772 123.216 120.400 0.073 0.000 2.284 246 K HA 0.075 4.395 4.320 0.000 0.000 0.287 246 K C 0.752 177.375 176.600 0.038 0.000 1.081 246 K CA 0.266 56.524 56.287 -0.048 0.000 0.910 246 K CB 0.958 33.426 32.500 -0.052 0.000 1.088 246 K HN 0.331 nan 8.250 nan 0.000 0.478 247 E N 1.190 121.398 120.200 0.013 0.000 2.290 247 E HA 0.020 4.370 4.350 0.000 0.000 0.199 247 E C 0.209 176.824 176.600 0.025 0.000 0.912 247 E CA 0.460 56.880 56.400 0.033 0.000 0.924 247 E CB 0.689 30.407 29.700 0.031 0.000 0.901 247 E HN 0.694 nan 8.360 nan 0.000 0.487 248 S N -0.384 115.324 115.700 0.015 0.000 2.806 248 S HA 0.317 4.787 4.470 0.000 0.000 0.306 248 S C 0.466 175.070 174.600 0.006 0.000 1.167 248 S CA -0.729 57.482 58.200 0.019 0.000 0.847 248 S CB 1.258 64.478 63.200 0.033 0.000 1.216 248 S HN -0.251 nan 8.310 nan 0.000 0.532 249 D N 0.660 121.066 120.400 0.011 0.000 2.221 249 D HA -0.081 4.560 4.640 0.000 0.000 0.204 249 D C 0.546 176.843 176.300 -0.004 0.000 0.982 249 D CA 1.342 55.345 54.000 0.005 0.000 0.857 249 D CB -0.129 40.676 40.800 0.008 0.000 0.934 249 D HN 0.485 nan 8.370 nan 0.000 0.475 250 D N -0.812 119.589 120.400 0.002 0.000 2.379 250 D HA 0.039 4.679 4.640 0.000 0.000 0.218 250 D C 0.107 176.405 176.300 -0.004 0.000 1.006 250 D CA 0.607 54.608 54.000 0.002 0.000 0.893 250 D CB 0.728 41.544 40.800 0.027 0.000 1.019 250 D HN 0.013 nan 8.370 nan 0.000 0.503 251 T N 1.841 116.394 114.554 -0.002 0.000 2.792 251 T HA 0.433 4.783 4.350 0.000 0.000 0.280 251 T C -0.068 174.573 174.700 -0.097 0.000 0.990 251 T CA -0.495 61.605 62.100 -0.001 0.000 0.960 251 T CB 1.910 70.825 68.868 0.078 0.000 0.939 251 T HN -0.153 nan 8.240 nan 0.000 0.439 252 I N 4.130 124.603 120.570 -0.160 0.000 2.390 252 I HA 0.315 4.485 4.170 0.000 0.000 0.283 252 I C 0.169 176.221 176.117 -0.108 0.000 1.016 252 I CA -0.804 60.359 61.300 -0.228 0.000 1.151 252 I CB 1.050 38.777 38.000 -0.455 0.000 1.293 252 I HN 0.338 nan 8.210 nan 0.000 0.458 253 V N 7.790 127.690 119.914 -0.023 0.000 2.649 253 V HA 0.404 4.524 4.120 0.000 0.000 0.292 253 V C -0.044 176.263 176.094 0.355 0.000 1.055 253 V CA -0.136 62.175 62.300 0.018 0.000 1.023 253 V CB 1.113 32.925 31.823 -0.018 0.000 0.992 253 V HN 0.622 nan 8.190 nan 0.000 0.480 254 F N 1.891 121.903 119.950 0.102 0.000 2.662 254 F HA 0.799 5.326 4.527 0.000 0.000 0.312 254 F C -0.865 175.073 175.800 0.231 0.000 1.113 254 F CA -1.071 57.069 58.000 0.233 0.000 0.951 254 F CB 1.783 40.826 39.000 0.072 0.000 1.344 254 F HN 0.395 nan 8.300 nan 0.000 0.462 255 Q N 0.514 120.584 119.800 0.449 0.000 2.423 255 Q HA 0.644 4.984 4.340 0.000 0.000 0.278 255 Q C -1.550 174.719 176.000 0.449 0.000 1.097 255 Q CA -1.247 54.747 55.803 0.318 0.000 0.809 255 Q CB 2.866 31.889 28.738 0.475 0.000 1.391 255 Q HN 0.786 nan 8.270 nan 0.000 0.428 256 T N 1.574 116.335 114.554 0.346 0.000 2.809 256 T HA 0.398 4.748 4.350 0.000 0.000 0.284 256 T C -0.903 173.965 174.700 0.280 0.000 0.992 256 T CA -0.608 61.689 62.100 0.328 0.000 0.957 256 T CB 0.476 69.504 68.868 0.267 0.000 0.942 256 T HN 0.367 nan 8.240 nan 0.000 0.439 257 H N 0.759 119.884 119.070 0.091 0.000 2.567 257 H HA 0.565 5.121 4.556 0.000 0.000 0.345 257 H C -0.563 174.804 175.328 0.065 0.000 1.169 257 H CA -0.979 55.112 56.048 0.072 0.000 1.227 257 H CB 1.892 31.691 29.762 0.062 0.000 1.607 257 H HN 0.256 nan 8.280 nan 0.000 0.534 258 V N 3.057 123.071 119.914 0.167 0.000 2.328 258 V HA -0.007 4.114 4.120 0.000 0.000 0.278 258 V C 1.185 177.354 176.094 0.125 0.000 1.021 258 V CA -0.260 62.116 62.300 0.127 0.000 0.838 258 V CB 1.000 32.887 31.823 0.106 0.000 0.999 258 V HN 0.620 nan 8.190 nan 0.000 0.447 259 V N 3.325 123.302 119.914 0.105 0.000 2.343 259 V HA -0.185 3.935 4.120 0.000 0.000 0.247 259 V C 1.958 178.095 176.094 0.072 0.000 1.051 259 V CA 2.252 64.600 62.300 0.080 0.000 1.036 259 V CB -0.483 31.371 31.823 0.050 0.000 0.654 259 V HN 0.912 nan 8.190 nan 0.000 0.451 260 D N -0.102 120.342 120.400 0.075 0.000 2.144 260 D HA -0.139 4.501 4.640 0.000 0.000 0.199 260 D C 2.258 178.600 176.300 0.069 0.000 0.984 260 D CA 1.244 55.284 54.000 0.066 0.000 0.834 260 D CB -0.139 40.705 40.800 0.074 0.000 0.955 260 D HN 0.355 nan 8.370 nan 0.000 0.465 261 R N -1.128 119.424 120.500 0.086 0.000 2.476 261 R HA 0.281 4.621 4.340 0.000 0.000 0.276 261 R C 0.734 177.078 176.300 0.073 0.000 0.941 261 R CA 0.367 56.516 56.100 0.082 0.000 1.088 261 R CB 1.049 31.415 30.300 0.111 0.000 1.216 261 R HN 0.130 nan 8.270 nan 0.000 0.533 262 G N 2.342 111.190 108.800 0.080 0.000 2.246 262 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 262 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 262 G C 0.181 175.123 174.900 0.069 0.000 1.055 262 G CA 0.843 45.994 45.100 0.085 0.000 0.851 262 G HN 0.427 nan 8.290 nan 0.000 0.500 263 T N -2.384 112.202 114.554 0.055 0.000 2.938 263 T HA 0.797 5.147 4.350 0.000 0.000 0.285 263 T C 0.077 174.722 174.700 -0.092 0.000 1.028 263 T CA -1.058 61.041 62.100 -0.002 0.000 1.005 263 T CB 2.391 71.272 68.868 0.021 0.000 1.157 263 T HN 0.527 nan 8.240 nan 0.000 0.550 264 I N 1.231 121.703 120.570 -0.163 0.000 2.389 264 I HA 0.525 4.695 4.170 0.000 0.000 0.288 264 I C 0.918 176.975 176.117 -0.101 0.000 0.999 264 I CA -1.089 60.044 61.300 -0.279 0.000 1.129 264 I CB 1.806 39.588 38.000 -0.363 0.000 1.288 264 I HN 0.938 nan 8.210 nan 0.000 0.444 265 A N 7.040 129.840 122.820 -0.033 0.000 2.014 265 A HA 0.460 4.780 4.320 0.000 0.000 0.210 265 A C 0.757 178.391 177.584 0.084 0.000 1.188 265 A CA 0.727 52.792 52.037 0.047 0.000 0.731 265 A CB 0.348 19.397 19.000 0.081 0.000 0.858 265 A HN 0.584 nan 8.150 nan 0.000 0.464 266 I N 0.440 121.035 120.570 0.042 0.000 2.512 266 I HA 0.337 4.507 4.170 0.000 0.000 0.287 266 I C -1.088 174.962 176.117 -0.112 0.000 1.069 266 I CA -0.614 60.669 61.300 -0.028 0.000 1.056 266 I CB 1.955 39.977 38.000 0.037 0.000 1.229 266 I HN 0.135 nan 8.210 nan 0.000 0.429 267 N N 3.319 121.912 118.700 -0.178 0.000 2.761 267 N HA 0.425 5.165 4.740 0.000 0.000 0.283 267 N C -0.604 174.765 175.510 -0.236 0.000 1.377 267 N CA -0.741 52.200 53.050 -0.182 0.000 0.791 267 N CB 1.382 39.793 38.487 -0.126 0.000 1.540 267 N HN 0.536 nan 8.380 nan 0.000 0.539 268 N N -1.350 117.238 118.700 -0.187 0.000 2.714 268 N HA -0.176 4.564 4.740 0.000 0.000 0.252 268 N C -1.429 174.001 175.510 -0.133 0.000 1.014 268 N CA 1.010 53.983 53.050 -0.129 0.000 0.735 268 N CB -1.072 37.349 38.487 -0.111 0.000 0.924 268 N HN 0.588 nan 8.380 nan 0.000 0.540 269 A N -0.402 122.204 122.820 -0.356 0.000 2.380 269 A HA 0.987 5.307 4.320 0.000 0.000 0.315 269 A C -0.333 176.778 177.584 -0.788 0.000 1.101 269 A CA 0.101 51.728 52.037 -0.684 0.000 0.771 269 A CB 2.029 20.147 19.000 -1.470 0.000 1.287 269 A HN 0.760 nan 8.150 nan 0.000 0.436 270 A N 0.417 122.842 122.820 -0.659 0.000 2.597 270 A HA 0.678 4.998 4.320 0.000 0.000 0.292 270 A C -0.933 176.602 177.584 -0.083 0.000 1.057 270 A CA -0.093 51.605 52.037 -0.565 0.000 0.674 270 A CB 0.525 18.457 19.000 -1.781 0.000 1.278 270 A HN 1.969 nan 8.150 nan 0.000 0.416 271 I N -1.691 118.834 120.570 -0.074 0.000 2.740 271 I HA 0.863 5.034 4.170 0.000 0.000 0.303 271 I C -0.567 175.531 176.117 -0.031 0.000 1.044 271 I CA -0.992 60.187 61.300 -0.202 0.000 1.064 271 I CB 2.178 39.740 38.000 -0.729 0.000 1.249 271 I HN 0.537 nan 8.210 nan 0.000 0.433 272 K N 5.413 125.746 120.400 -0.111 0.000 2.367 272 K HA 0.552 4.872 4.320 0.000 0.000 0.263 272 K C -1.004 175.571 176.600 -0.041 0.000 1.000 272 K CA -0.467 55.771 56.287 -0.081 0.000 0.891 272 K CB 0.965 33.300 32.500 -0.275 0.000 1.117 272 K HN 0.692 nan 8.250 nan 0.000 0.443 273 L N 4.561 125.770 121.223 -0.024 0.000 2.483 273 L HA 0.117 4.457 4.340 0.000 0.000 0.276 273 L C 0.927 177.722 176.870 -0.126 0.000 1.213 273 L CA -0.629 54.196 54.840 -0.026 0.000 0.843 273 L CB 0.327 42.377 42.059 -0.015 0.000 1.107 273 L HN 0.458 nan 8.230 nan 0.000 0.487 274 V N 0.000 119.775 119.914 -0.231 0.000 2.409 274 V HA 0.000 4.120 4.120 0.000 0.000 0.244 274 V CA 0.000 62.071 62.300 -0.381 0.000 1.235 274 V CB 0.000 31.398 31.823 -0.708 0.000 1.184 274 V HN 0.000 nan 8.190 nan 0.000 0.556