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 1z7q_1_R DATA FIRST_RESID 3 DATA SEQUENCE GYDRALSIFS PDGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTRITPS KVSKIDSHVV LSFSGLNADS RILIEKARVE AQSHRLTLED DATA SEQUENCE PVTVEYLTRY VAGVQQRYTQ SGGVRPFGVS TLIAGFDPRD DEPKLYQTEP DATA SEQUENCE SGIYSSWSAQ TIGRNSKTVR EFLEKNYDRK EPPATVEECV KLTVRSLLEV DATA SEQUENCE VQTGAKNIEI TVVKPDSDIV ALSSEEINQY VTQIEQEKQE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.655 174.900 -0.409 0.000 0.946 3 G CA 0.000 44.900 45.100 -0.333 0.000 0.502 4 Y N -0.080 120.266 120.300 0.077 0.000 2.531 4 Y HA 0.195 4.745 4.550 0.000 0.000 0.249 4 Y C 1.660 177.674 175.900 0.190 0.000 1.168 4 Y CA -0.018 58.165 58.100 0.138 0.000 1.226 4 Y CB 0.853 39.432 38.460 0.197 0.000 1.177 4 Y HN 0.511 nan 8.280 nan 0.000 0.527 5 D N -0.808 119.730 120.400 0.230 0.000 2.352 5 D HA 0.009 4.649 4.640 -0.000 0.000 0.236 5 D C 1.355 177.746 176.300 0.151 0.000 1.148 5 D CA 0.116 54.242 54.000 0.210 0.000 0.844 5 D CB 0.095 40.946 40.800 0.085 0.000 0.933 5 D HN 0.118 nan 8.370 nan 0.000 0.507 6 R N 0.215 120.786 120.500 0.118 0.000 2.210 6 R HA 0.362 4.702 4.340 -0.000 0.000 0.203 6 R C 0.663 176.998 176.300 0.059 0.000 1.010 6 R CA 0.441 56.590 56.100 0.081 0.000 1.008 6 R CB 0.317 30.646 30.300 0.049 0.000 0.923 6 R HN 0.283 nan 8.270 nan 0.000 0.469 7 A N -0.181 122.670 122.820 0.051 0.000 2.566 7 A HA 0.471 4.791 4.320 -0.000 0.000 0.292 7 A C 0.574 178.142 177.584 -0.027 0.000 1.112 7 A CA -0.646 51.397 52.037 0.011 0.000 0.707 7 A CB 0.994 19.996 19.000 0.003 0.000 1.302 7 A HN 0.063 nan 8.150 nan 0.000 0.409 8 L N 0.580 121.770 121.223 -0.055 0.000 2.313 8 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 8 L C 1.696 178.471 176.870 -0.158 0.000 1.119 8 L CA 1.553 56.333 54.840 -0.100 0.000 0.809 8 L CB 0.002 42.010 42.059 -0.086 0.000 0.933 8 L HN 0.821 nan 8.230 nan 0.000 0.449 9 S N -1.000 114.622 115.700 -0.130 0.000 2.614 9 S HA 0.339 4.809 4.470 -0.000 0.000 0.230 9 S C 0.395 174.892 174.600 -0.171 0.000 0.952 9 S CA -0.238 57.868 58.200 -0.158 0.000 0.949 9 S CB -0.093 63.051 63.200 -0.094 0.000 0.786 9 S HN 0.150 nan 8.310 nan 0.000 0.478 10 I N 1.574 122.043 120.570 -0.167 0.000 2.498 10 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 10 I C -1.136 174.902 176.117 -0.131 0.000 1.032 10 I CA -0.912 60.334 61.300 -0.090 0.000 1.073 10 I CB 1.794 39.825 38.000 0.052 0.000 1.251 10 I HN 0.051 nan 8.210 nan 0.000 0.426 11 F N 3.905 123.833 119.950 -0.036 0.000 2.394 11 F HA 0.291 4.818 4.527 -0.000 0.000 0.340 11 F C 1.032 176.736 175.800 -0.159 0.000 1.105 11 F CA -0.339 57.607 58.000 -0.089 0.000 1.124 11 F CB 1.563 40.507 39.000 -0.093 0.000 1.145 11 F HN 0.422 nan 8.300 nan 0.000 0.505 12 S N 3.431 119.169 115.700 0.063 0.000 2.614 12 S HA 0.321 4.791 4.470 -0.000 0.000 0.265 12 S C -1.946 172.512 174.600 -0.237 0.000 1.303 12 S CA -1.082 57.015 58.200 -0.172 0.000 1.000 12 S CB 1.241 64.493 63.200 0.088 0.000 0.935 12 S HN 0.397 nan 8.310 nan 0.000 0.551 13 P HA -0.083 nan 4.420 nan 0.000 0.217 13 P C 0.316 177.543 177.300 -0.121 0.000 1.148 13 P CA 1.216 64.178 63.100 -0.229 0.000 0.828 13 P CB -0.017 31.576 31.700 -0.178 0.000 0.783 14 D N -2.074 118.276 120.400 -0.084 0.000 2.325 14 D HA 0.167 4.807 4.640 -0.000 0.000 0.225 14 D C 1.157 177.485 176.300 0.046 0.000 1.096 14 D CA 0.549 54.530 54.000 -0.032 0.000 0.844 14 D CB -0.318 40.451 40.800 -0.051 0.000 0.925 14 D HN 0.089 nan 8.370 nan 0.000 0.513 15 G N 1.366 110.159 108.800 -0.012 0.000 2.204 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 15 G C 0.067 175.053 174.900 0.143 0.000 1.062 15 G CA -0.189 44.873 45.100 -0.063 0.000 0.798 15 G HN 0.462 nan 8.290 nan 0.000 0.496 16 H N -1.446 117.567 119.070 -0.096 0.000 2.713 16 H HA 0.721 5.277 4.556 -0.000 0.000 0.340 16 H C -0.020 175.144 175.328 -0.273 0.000 1.271 16 H CA -0.827 55.040 56.048 -0.301 0.000 1.306 16 H CB 2.012 31.266 29.762 -0.847 0.000 1.839 16 H HN 0.116 nan 8.280 nan 0.000 0.627 17 I N 2.232 122.618 120.570 -0.308 0.000 2.603 17 I HA -0.041 4.129 4.170 -0.000 0.000 0.276 17 I C -0.275 175.659 176.117 -0.305 0.000 1.133 17 I CA -0.152 60.981 61.300 -0.279 0.000 1.070 17 I CB 0.787 38.635 38.000 -0.253 0.000 1.215 17 I HN 0.471 nan 8.210 nan 0.000 0.487 18 F N 2.056 121.915 119.950 -0.152 0.000 2.171 18 F HA -0.176 4.351 4.527 0.000 0.000 0.300 18 F C 2.529 177.936 175.800 -0.655 0.000 1.090 18 F CA 1.136 58.870 58.000 -0.443 0.000 1.293 18 F CB -0.236 38.428 39.000 -0.559 0.000 1.013 18 F HN 0.473 nan 8.300 nan 0.000 0.486 19 Q N 0.383 120.053 119.800 -0.217 0.000 2.112 19 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 19 Q C 2.593 178.559 176.000 -0.057 0.000 0.987 19 Q CA 1.643 57.369 55.803 -0.127 0.000 0.858 19 Q CB -0.920 27.797 28.738 -0.034 0.000 0.905 19 Q HN 0.319 nan 8.270 nan 0.000 0.420 20 V N 0.871 120.745 119.914 -0.066 0.000 2.358 20 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 20 V C 2.166 178.273 176.094 0.021 0.000 1.047 20 V CA 1.702 63.992 62.300 -0.016 0.000 1.035 20 V CB -0.485 31.315 31.823 -0.038 0.000 0.658 20 V HN 0.370 nan 8.190 nan 0.000 0.452 21 E N -0.598 119.596 120.200 -0.009 0.000 2.051 21 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 21 E C 2.254 178.987 176.600 0.223 0.000 0.991 21 E CA 1.645 58.096 56.400 0.085 0.000 0.799 21 E CB -0.207 29.560 29.700 0.111 0.000 0.748 21 E HN 0.641 nan 8.360 nan 0.000 0.449 22 Y N 0.299 120.680 120.300 0.136 0.000 2.274 22 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 22 Y C 2.309 178.252 175.900 0.072 0.000 1.145 22 Y CA 0.602 58.761 58.100 0.099 0.000 1.203 22 Y CB -1.164 37.350 38.460 0.090 0.000 0.984 22 Y HN 0.049 nan 8.280 nan 0.000 0.533 23 A N 0.133 123.083 122.820 0.216 0.000 1.908 23 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 23 A C 2.439 180.099 177.584 0.126 0.000 1.181 23 A CA 1.475 53.596 52.037 0.140 0.000 0.627 23 A CB -1.123 17.938 19.000 0.102 0.000 0.818 23 A HN 0.475 nan 8.150 nan 0.000 0.445 24 L N -0.569 120.732 121.223 0.129 0.000 2.083 24 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 24 L C 2.338 179.270 176.870 0.103 0.000 1.083 24 L CA 1.349 56.254 54.840 0.108 0.000 0.752 24 L CB -0.382 41.740 42.059 0.104 0.000 0.899 24 L HN 0.391 nan 8.230 nan 0.000 0.433 25 E N -0.192 120.084 120.200 0.126 0.000 2.331 25 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 25 E C 1.945 178.583 176.600 0.064 0.000 1.008 25 E CA 1.084 57.540 56.400 0.092 0.000 0.843 25 E CB -0.008 29.746 29.700 0.090 0.000 0.761 25 E HN 0.551 nan 8.360 nan 0.000 0.507 26 A N 0.344 123.208 122.820 0.073 0.000 1.984 26 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 26 A C 2.483 180.103 177.584 0.059 0.000 1.173 26 A CA 0.420 52.493 52.037 0.060 0.000 0.673 26 A CB -0.162 18.879 19.000 0.067 0.000 0.830 26 A HN 0.119 nan 8.150 nan 0.000 0.453 27 V N 0.787 120.741 119.914 0.067 0.000 2.392 27 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 27 V C 2.284 178.399 176.094 0.035 0.000 1.059 27 V CA 2.315 64.652 62.300 0.061 0.000 1.051 27 V CB -0.729 31.130 31.823 0.060 0.000 0.658 27 V HN 0.562 nan 8.190 nan 0.000 0.455 28 K N -0.242 120.177 120.400 0.031 0.000 2.209 28 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 28 K C 2.341 178.946 176.600 0.008 0.000 1.048 28 K CA 1.064 57.360 56.287 0.015 0.000 0.940 28 K CB -0.188 32.324 32.500 0.020 0.000 0.729 28 K HN 0.293 nan 8.250 nan 0.000 0.451 29 R N 0.979 121.490 120.500 0.017 0.000 2.075 29 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 29 R C 1.314 177.618 176.300 0.006 0.000 1.126 29 R CA 1.098 57.205 56.100 0.012 0.000 0.963 29 R CB -0.511 29.800 30.300 0.020 0.000 0.858 29 R HN 0.230 nan 8.270 nan 0.000 0.435 30 G N -0.529 108.279 108.800 0.014 0.000 2.712 30 G HA2 0.066 4.026 3.960 -0.000 0.000 0.258 30 G HA3 0.066 4.026 3.960 -0.000 0.000 0.258 30 G C -0.209 174.668 174.900 -0.037 0.000 1.241 30 G CA -0.008 45.093 45.100 0.000 0.000 0.923 30 G HN 0.359 nan 8.290 nan 0.000 0.548 31 T N -3.209 111.302 114.554 -0.071 0.000 2.766 31 T HA 0.254 4.604 4.350 -0.000 0.000 0.295 31 T C 0.547 175.180 174.700 -0.112 0.000 1.024 31 T CA -0.589 61.456 62.100 -0.091 0.000 1.018 31 T CB 0.927 69.729 68.868 -0.110 0.000 1.002 31 T HN 0.688 nan 8.240 nan 0.000 0.532 32 C N 1.954 121.191 119.300 -0.105 0.000 2.527 32 C HA 0.736 5.196 4.460 -0.000 0.000 0.396 32 C C 0.519 175.429 174.990 -0.134 0.000 1.289 32 C CA -0.004 58.948 59.018 -0.110 0.000 2.047 32 C CB -1.507 26.177 27.740 -0.094 0.000 2.568 32 C HN 1.141 nan 8.230 nan 0.000 0.573 33 A N 4.553 127.291 122.820 -0.137 0.000 2.401 33 A HA 0.818 5.138 4.320 -0.000 0.000 0.310 33 A C -0.941 176.567 177.584 -0.127 0.000 1.075 33 A CA -0.484 51.468 52.037 -0.142 0.000 0.746 33 A CB 1.679 20.582 19.000 -0.161 0.000 1.277 33 A HN 1.787 nan 8.150 nan 0.000 0.425 34 V N 1.178 121.024 119.914 -0.114 0.000 2.711 34 V HA 0.750 4.870 4.120 -0.000 0.000 0.304 34 V C -0.093 175.948 176.094 -0.088 0.000 1.097 34 V CA 0.450 62.685 62.300 -0.108 0.000 0.906 34 V CB 1.653 33.422 31.823 -0.090 0.000 1.015 34 V HN 1.603 nan 8.190 nan 0.000 0.427 35 G N 5.026 113.766 108.800 -0.101 0.000 2.372 35 G HA2 0.645 4.605 3.960 -0.000 0.000 0.323 35 G HA3 0.645 4.605 3.960 -0.000 0.000 0.323 35 G C -1.295 173.573 174.900 -0.054 0.000 1.152 35 G CA -0.549 44.509 45.100 -0.071 0.000 0.906 35 G HN 1.067 nan 8.290 nan 0.000 0.460 36 V N 2.625 122.535 119.914 -0.007 0.000 2.569 36 V HA 0.419 4.538 4.120 -0.000 0.000 0.301 36 V C -0.182 175.963 176.094 0.085 0.000 1.044 36 V CA -1.032 61.295 62.300 0.046 0.000 0.874 36 V CB 1.536 33.420 31.823 0.103 0.000 1.002 36 V HN 0.994 nan 8.190 nan 0.000 0.424 37 K N 3.054 123.520 120.400 0.110 0.000 2.123 37 K HA 0.903 5.223 4.320 -0.000 0.000 0.259 37 K C 0.349 177.079 176.600 0.216 0.000 0.960 37 K CA -0.425 55.935 56.287 0.123 0.000 0.872 37 K CB 2.329 34.859 32.500 0.050 0.000 1.079 37 K HN 0.615 nan 8.250 nan 0.000 0.440 38 G N 1.304 110.203 108.800 0.164 0.000 3.194 38 G HA2 0.266 4.226 3.960 -0.000 0.000 0.160 38 G HA3 0.266 4.226 3.960 -0.000 0.000 0.160 38 G C -0.814 174.169 174.900 0.137 0.000 1.267 38 G CA -0.844 44.342 45.100 0.143 0.000 0.962 38 G HN 0.705 nan 8.290 nan 0.000 0.612 39 K N -0.243 120.231 120.400 0.124 0.000 3.278 39 K HA 0.320 4.640 4.320 -0.000 0.000 0.200 39 K C -0.191 176.494 176.600 0.142 0.000 1.107 39 K CA -0.448 55.914 56.287 0.125 0.000 0.923 39 K CB 0.030 32.579 32.500 0.081 0.000 0.787 39 K HN 0.486 nan 8.250 nan 0.000 0.481 40 N N -0.114 118.709 118.700 0.206 0.000 2.226 40 N HA -0.051 4.689 4.740 -0.000 0.000 0.244 40 N C -0.259 175.390 175.510 0.232 0.000 1.449 40 N CA 0.237 53.386 53.050 0.165 0.000 1.568 40 N CB -0.940 37.592 38.487 0.076 0.000 1.272 40 N HN 0.498 nan 8.380 nan 0.000 0.782 41 C N -1.420 118.115 119.300 0.391 0.000 3.249 41 C HA 0.910 5.370 4.460 -0.000 0.000 0.350 41 C C -1.286 173.892 174.990 0.314 0.000 1.431 41 C CA -0.692 58.584 59.018 0.430 0.000 1.209 41 C CB 1.635 29.500 27.740 0.207 0.000 1.546 41 C HN -0.008 nan 8.230 nan 0.000 0.450 42 V N 0.388 120.441 119.914 0.233 0.000 2.932 42 V HA 0.777 4.897 4.120 -0.000 0.000 0.307 42 V C -0.939 175.207 176.094 0.087 0.000 1.147 42 V CA -0.379 61.979 62.300 0.096 0.000 0.951 42 V CB 1.808 33.624 31.823 -0.011 0.000 1.031 42 V HN 0.970 nan 8.190 nan 0.000 0.426 43 V N 5.151 125.097 119.914 0.053 0.000 2.577 43 V HA 0.561 4.681 4.120 -0.000 0.000 0.303 43 V C -0.566 175.530 176.094 0.002 0.000 1.042 43 V CA -0.441 61.876 62.300 0.028 0.000 0.872 43 V CB 1.927 33.762 31.823 0.020 0.000 0.998 43 V HN 0.665 nan 8.190 nan 0.000 0.423 44 L N 3.577 124.793 121.223 -0.011 0.000 2.331 44 L HA 0.964 5.304 4.340 -0.000 0.000 0.275 44 L C 0.537 177.379 176.870 -0.048 0.000 1.022 44 L CA -0.316 54.506 54.840 -0.031 0.000 0.812 44 L CB 2.094 44.136 42.059 -0.027 0.000 1.257 44 L HN 0.779 nan 8.230 nan 0.000 0.435 45 G N 0.611 109.372 108.800 -0.064 0.000 2.659 45 G HA2 0.676 4.636 3.960 -0.000 0.000 0.296 45 G HA3 0.676 4.636 3.960 -0.000 0.000 0.296 45 G C -1.321 173.523 174.900 -0.094 0.000 1.369 45 G CA -0.320 44.734 45.100 -0.077 0.000 0.937 45 G HN 0.711 nan 8.290 nan 0.000 0.485 46 C N -0.728 118.513 119.300 -0.098 0.000 3.295 46 C HA 0.922 5.382 4.460 -0.000 0.000 0.370 46 C C -0.643 174.285 174.990 -0.103 0.000 1.974 46 C CA -0.865 58.083 59.018 -0.117 0.000 1.282 46 C CB 1.663 29.320 27.740 -0.139 0.000 2.380 46 C HN 1.030 nan 8.230 nan 0.000 0.443 47 E N 0.020 120.155 120.200 -0.108 0.000 2.340 47 E HA 0.666 5.016 4.350 -0.000 0.000 0.273 47 E C -1.553 174.997 176.600 -0.082 0.000 0.891 47 E CA -0.701 55.646 56.400 -0.087 0.000 0.757 47 E CB 1.294 30.944 29.700 -0.083 0.000 1.231 47 E HN 0.526 nan 8.360 nan 0.000 0.439 48 R N 1.468 121.931 120.500 -0.062 0.000 2.294 48 R HA 0.323 4.663 4.340 -0.000 0.000 0.319 48 R C -0.074 176.201 176.300 -0.042 0.000 0.984 48 R CA -0.738 55.331 56.100 -0.051 0.000 0.861 48 R CB 1.124 31.401 30.300 -0.038 0.000 1.104 48 R HN 0.509 nan 8.270 nan 0.000 0.451 49 R N 1.098 121.575 120.500 -0.039 0.000 4.806 49 R HA -0.002 4.338 4.340 -0.000 0.000 0.194 49 R C 0.158 176.446 176.300 -0.020 0.000 2.211 49 R CA 0.016 56.099 56.100 -0.029 0.000 1.801 49 R CB -0.188 30.098 30.300 -0.022 0.000 1.251 49 R HN 0.253 nan 8.270 nan 0.000 0.747 50 S N 0.715 116.402 115.700 -0.022 0.000 3.024 50 S HA 0.056 4.526 4.470 -0.000 0.000 0.316 50 S C 0.414 175.005 174.600 -0.014 0.000 1.197 50 S CA -0.086 58.105 58.200 -0.016 0.000 1.097 50 S CB 0.152 63.342 63.200 -0.017 0.000 1.471 50 S HN 0.458 nan 8.310 nan 0.000 0.543 51 T N 4.240 118.787 114.554 -0.011 0.000 3.168 51 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 51 T C -0.305 174.391 174.700 -0.007 0.000 0.931 51 T CA -0.195 61.899 62.100 -0.010 0.000 0.949 51 T CB 0.238 69.100 68.868 -0.011 0.000 1.229 51 T HN 0.451 nan 8.240 nan 0.000 0.504 52 L N 2.858 124.078 121.223 -0.005 0.000 2.556 52 L HA 0.562 4.902 4.340 -0.000 0.000 0.243 52 L C -0.865 176.003 176.870 -0.002 0.000 1.331 52 L CA -0.348 54.490 54.840 -0.003 0.000 0.927 52 L CB 0.213 42.271 42.059 -0.002 0.000 1.219 52 L HN 0.041 nan 8.230 nan 0.000 0.490 53 K N 2.610 123.009 120.400 -0.003 0.000 2.292 53 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 53 K C 0.242 176.841 176.600 -0.001 0.000 0.940 53 K CA -0.380 55.906 56.287 -0.002 0.000 0.811 53 K CB 2.444 34.943 32.500 -0.003 0.000 1.120 53 K HN 0.388 nan 8.250 nan 0.000 0.428 54 L N -0.094 121.129 121.223 -0.000 0.000 3.914 54 L HA 0.137 4.477 4.340 -0.000 0.000 0.382 54 L C -0.393 176.478 176.870 0.001 0.000 1.274 54 L CA -0.387 54.454 54.840 0.000 0.000 1.211 54 L CB -0.056 42.003 42.059 0.000 0.000 1.447 54 L HN 0.574 nan 8.230 nan 0.000 0.610 55 Q N -1.366 118.435 119.800 0.001 0.000 2.199 55 Q HA 0.418 4.758 4.340 -0.000 0.000 0.205 55 Q C -0.634 175.368 176.000 0.003 0.000 1.001 55 Q CA -0.893 54.912 55.803 0.002 0.000 1.019 55 Q CB 0.957 29.697 28.738 0.003 0.000 1.132 55 Q HN 0.203 nan 8.270 nan 0.000 0.530 56 D N -0.410 119.992 120.400 0.003 0.000 2.111 56 D HA -0.036 4.604 4.640 -0.000 0.000 0.247 56 D C 0.606 176.908 176.300 0.003 0.000 1.266 56 D CA 1.713 55.715 54.000 0.004 0.000 0.959 56 D CB 0.627 41.430 40.800 0.005 0.000 1.258 56 D HN 0.857 nan 8.370 nan 0.000 0.534 57 T N -3.985 110.571 114.554 0.004 0.000 3.680 57 T HA 0.067 4.417 4.350 -0.000 0.000 0.299 57 T C 1.737 176.440 174.700 0.004 0.000 0.922 57 T CA 0.021 62.123 62.100 0.003 0.000 1.100 57 T CB 0.287 69.156 68.868 0.002 0.000 1.149 57 T HN 0.341 nan 8.240 nan 0.000 0.507 58 R N 2.420 122.923 120.500 0.005 0.000 2.249 58 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 58 R C 1.575 177.879 176.300 0.007 0.000 1.104 58 R CA 2.099 58.202 56.100 0.005 0.000 0.876 58 R CB -1.154 29.149 30.300 0.005 0.000 0.871 58 R HN 0.546 nan 8.270 nan 0.000 0.426 59 I N 0.671 121.245 120.570 0.007 0.000 3.184 59 I HA 0.211 4.381 4.170 -0.000 0.000 0.311 59 I C -0.697 175.427 176.117 0.011 0.000 1.243 59 I CA 0.183 61.489 61.300 0.009 0.000 1.393 59 I CB -0.772 37.233 38.000 0.009 0.000 1.471 59 I HN -0.063 nan 8.210 nan 0.000 0.540 60 T N 5.746 120.306 114.554 0.010 0.000 2.771 60 T HA 0.378 4.728 4.350 -0.000 0.000 0.291 60 T C -1.785 172.923 174.700 0.014 0.000 0.954 60 T CA -0.593 61.513 62.100 0.011 0.000 1.045 60 T CB 0.951 69.823 68.868 0.005 0.000 0.917 60 T HN 0.435 nan 8.240 nan 0.000 0.484 61 P HA 0.066 nan 4.420 nan 0.000 0.266 61 P C 0.313 177.623 177.300 0.016 0.000 1.193 61 P CA -0.151 62.969 63.100 0.033 0.000 0.770 61 P CB 0.628 32.364 31.700 0.060 0.000 0.836 62 S N 0.012 115.722 115.700 0.017 0.000 2.539 62 S HA 0.124 4.594 4.470 -0.000 0.000 0.221 62 S C 1.116 175.701 174.600 -0.025 0.000 0.987 62 S CA 0.038 58.235 58.200 -0.005 0.000 0.929 62 S CB -0.083 63.117 63.200 -0.000 0.000 0.832 62 S HN 0.598 nan 8.310 nan 0.000 0.492 63 K N 0.118 120.514 120.400 -0.008 0.000 3.495 63 K HA -0.198 4.122 4.320 -0.000 0.000 0.288 63 K C -0.425 176.174 176.600 -0.001 0.000 0.908 63 K CA 1.560 57.800 56.287 -0.078 0.000 1.231 63 K CB -2.016 30.348 32.500 -0.226 0.000 1.399 63 K HN 0.375 nan 8.250 nan 0.000 0.465 64 V N 1.635 121.552 119.914 0.005 0.000 2.439 64 V HA 0.573 4.693 4.120 -0.000 0.000 0.282 64 V C -0.044 176.077 176.094 0.045 0.000 1.039 64 V CA -0.066 62.248 62.300 0.023 0.000 0.913 64 V CB 1.706 33.527 31.823 -0.002 0.000 0.983 64 V HN 0.324 nan 8.190 nan 0.000 0.460 65 S N 3.855 119.585 115.700 0.051 0.000 2.548 65 S HA 0.547 5.017 4.470 -0.000 0.000 0.286 65 S C -0.740 173.869 174.600 0.015 0.000 1.098 65 S CA -1.095 57.126 58.200 0.036 0.000 0.930 65 S CB 1.857 65.082 63.200 0.042 0.000 1.070 65 S HN 0.624 nan 8.310 nan 0.000 0.480 66 K N 1.524 121.929 120.400 0.007 0.000 2.205 66 K HA 0.381 4.701 4.320 -0.000 0.000 0.279 66 K C 0.164 176.752 176.600 -0.019 0.000 1.027 66 K CA -0.575 55.709 56.287 -0.004 0.000 0.932 66 K CB 0.644 33.147 32.500 0.006 0.000 1.032 66 K HN 0.393 nan 8.250 nan 0.000 0.466 67 I N 0.361 120.905 120.570 -0.044 0.000 3.039 67 I HA 0.078 4.248 4.170 -0.000 0.000 0.270 67 I C 0.691 176.778 176.117 -0.051 0.000 1.150 67 I CA 0.913 62.179 61.300 -0.056 0.000 1.448 67 I CB -0.303 37.648 38.000 -0.082 0.000 1.197 67 I HN 0.629 nan 8.210 nan 0.000 0.450 68 D N -0.795 119.563 120.400 -0.069 0.000 2.744 68 D HA 0.208 4.848 4.640 -0.000 0.000 0.304 68 D C 0.994 177.324 176.300 0.050 0.000 1.179 68 D CA 0.346 54.347 54.000 0.001 0.000 1.024 68 D CB 1.744 42.556 40.800 0.020 0.000 1.453 68 D HN -0.070 nan 8.370 nan 0.000 0.529 69 S N -0.502 115.295 115.700 0.161 0.000 2.419 69 S HA -0.195 4.274 4.470 -0.000 0.000 0.233 69 S C 1.358 176.072 174.600 0.190 0.000 1.016 69 S CA 1.299 59.588 58.200 0.148 0.000 0.974 69 S CB -0.516 62.763 63.200 0.132 0.000 0.786 69 S HN 0.622 nan 8.310 nan 0.000 0.492 70 H N -0.303 118.798 119.070 0.051 0.000 2.592 70 H HA 0.606 5.162 4.556 -0.000 0.000 0.279 70 H C -0.408 174.979 175.328 0.098 0.000 1.089 70 H CA -0.482 55.619 56.048 0.087 0.000 1.150 70 H CB -0.382 29.439 29.762 0.097 0.000 1.575 70 H HN 0.285 nan 8.280 nan 0.000 0.547 71 V N 1.855 121.612 119.914 -0.261 0.000 2.733 71 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 71 V C -0.215 175.819 176.094 -0.100 0.000 1.084 71 V CA -0.894 61.273 62.300 -0.222 0.000 0.905 71 V CB 2.135 33.724 31.823 -0.390 0.000 1.010 71 V HN 0.299 nan 8.190 nan 0.000 0.424 72 V N 3.605 123.494 119.914 -0.041 0.000 2.960 72 V HA 0.909 5.029 4.120 -0.000 0.000 0.315 72 V C -1.155 174.933 176.094 -0.009 0.000 1.087 72 V CA -0.820 61.471 62.300 -0.016 0.000 0.982 72 V CB 2.079 33.907 31.823 0.009 0.000 1.039 72 V HN 0.873 nan 8.190 nan 0.000 0.437 73 L N 2.706 123.933 121.223 0.006 0.000 2.422 73 L HA 0.890 5.230 4.340 -0.000 0.000 0.264 73 L C -0.497 176.410 176.870 0.063 0.000 0.984 73 L CA -0.033 54.821 54.840 0.024 0.000 0.819 73 L CB 2.148 44.213 42.059 0.010 0.000 1.330 73 L HN 1.100 nan 8.230 nan 0.000 0.410 74 S N 2.646 118.387 115.700 0.069 0.000 2.570 74 S HA 0.828 5.298 4.470 -0.000 0.000 0.286 74 S C -0.884 173.793 174.600 0.129 0.000 1.099 74 S CA -0.495 57.746 58.200 0.069 0.000 0.913 74 S CB 1.451 64.631 63.200 -0.033 0.000 1.085 74 S HN 0.597 nan 8.310 nan 0.000 0.480 75 F N 0.608 120.532 119.950 -0.043 0.000 3.012 75 F HA 0.922 5.449 4.527 -0.000 0.000 0.346 75 F C -0.496 175.282 175.800 -0.038 0.000 1.239 75 F CA -0.840 57.135 58.000 -0.043 0.000 1.028 75 F CB 1.105 40.079 39.000 -0.044 0.000 1.497 75 F HN 0.620 nan 8.300 nan 0.000 0.521 76 S N -0.167 115.590 115.700 0.096 0.000 2.583 76 S HA 0.599 5.069 4.470 -0.000 0.000 0.294 76 S C -0.724 174.006 174.600 0.216 0.000 1.121 76 S CA 0.281 58.474 58.200 -0.011 0.000 0.910 76 S CB 0.590 63.752 63.200 -0.063 0.000 1.102 76 S HN 2.588 nan 8.310 nan 0.000 0.451 77 G N 2.750 111.673 108.800 0.204 0.000 2.280 77 G HA2 0.028 3.988 3.960 -0.000 0.000 0.277 77 G HA3 0.028 3.988 3.960 -0.000 0.000 0.277 77 G C -1.177 173.849 174.900 0.209 0.000 1.288 77 G CA -0.625 44.584 45.100 0.181 0.000 1.075 77 G HN 1.237 nan 8.290 nan 0.000 0.480 78 L N 1.683 122.988 121.223 0.137 0.000 2.825 78 L HA -0.052 4.288 4.340 -0.000 0.000 0.278 78 L C 1.917 178.839 176.870 0.087 0.000 1.125 78 L CA 0.153 55.053 54.840 0.100 0.000 1.023 78 L CB -0.241 41.859 42.059 0.069 0.000 1.377 78 L HN 0.641 nan 8.230 nan 0.000 0.471 79 N N 3.287 122.066 118.700 0.132 0.000 2.036 79 N HA -0.265 4.475 4.740 -0.000 0.000 0.199 79 N C 1.814 177.303 175.510 -0.035 0.000 1.036 79 N CA 2.200 55.321 53.050 0.118 0.000 0.870 79 N CB 0.050 38.618 38.487 0.135 0.000 1.055 79 N HN 0.728 nan 8.380 nan 0.000 0.436 80 A N 0.205 123.022 122.820 -0.005 0.000 1.908 80 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 80 A C 1.919 179.477 177.584 -0.044 0.000 1.181 80 A CA 1.961 53.984 52.037 -0.023 0.000 0.627 80 A CB -0.799 18.202 19.000 0.002 0.000 0.818 80 A HN 0.377 nan 8.150 nan 0.000 0.445 81 D N -0.039 120.352 120.400 -0.015 0.000 2.123 81 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 81 D C 2.499 178.745 176.300 -0.089 0.000 0.992 81 D CA 1.910 55.938 54.000 0.047 0.000 0.833 81 D CB -0.330 40.545 40.800 0.126 0.000 0.954 81 D HN 0.588 nan 8.370 nan 0.000 0.455 82 S N 0.771 116.298 115.700 -0.287 0.000 2.383 82 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 82 S C 1.930 176.243 174.600 -0.478 0.000 1.030 82 S CA 0.727 58.567 58.200 -0.599 0.000 1.002 82 S CB -0.278 62.033 63.200 -1.481 0.000 0.829 82 S HN 0.176 nan 8.310 nan 0.000 0.467 83 R N 0.098 120.401 120.500 -0.328 0.000 2.139 83 R HA -0.044 4.296 4.340 -0.000 0.000 0.243 83 R C 1.965 178.162 176.300 -0.171 0.000 1.145 83 R CA 1.574 57.548 56.100 -0.210 0.000 0.976 83 R CB -0.603 29.626 30.300 -0.117 0.000 0.866 83 R HN 0.451 nan 8.270 nan 0.000 0.449 84 I N 0.493 120.963 120.570 -0.168 0.000 2.286 84 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 84 I C 2.189 178.161 176.117 -0.241 0.000 1.104 84 I CA 1.130 62.341 61.300 -0.148 0.000 1.397 84 I CB -0.412 37.546 38.000 -0.070 0.000 1.072 84 I HN 0.065 nan 8.210 nan 0.000 0.417 85 L N -0.185 120.796 121.223 -0.403 0.000 2.012 85 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 85 L C 2.481 179.209 176.870 -0.237 0.000 1.073 85 L CA 1.480 56.060 54.840 -0.433 0.000 0.748 85 L CB -0.591 41.135 42.059 -0.556 0.000 0.891 85 L HN 0.176 nan 8.230 nan 0.000 0.431 86 I N -0.385 120.054 120.570 -0.218 0.000 2.208 86 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 86 I C 2.614 178.678 176.117 -0.089 0.000 1.097 86 I CA 1.333 62.552 61.300 -0.135 0.000 1.363 86 I CB -0.343 37.581 38.000 -0.127 0.000 1.051 86 I HN 0.312 nan 8.210 nan 0.000 0.413 87 E N 1.822 121.969 120.200 -0.089 0.000 2.015 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 87 E C 2.090 178.670 176.600 -0.032 0.000 0.991 87 E CA 1.655 58.023 56.400 -0.052 0.000 0.802 87 E CB -0.104 29.569 29.700 -0.046 0.000 0.759 87 E HN 0.215 nan 8.360 nan 0.000 0.447 88 K N -0.289 120.095 120.400 -0.026 0.000 2.074 88 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 88 K C 2.069 178.723 176.600 0.091 0.000 1.048 88 K CA 1.392 57.707 56.287 0.047 0.000 0.926 88 K CB -0.280 32.255 32.500 0.057 0.000 0.713 88 K HN 0.247 nan 8.250 nan 0.000 0.444 89 A N 0.835 123.693 122.820 0.065 0.000 2.014 89 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 89 A C 1.952 179.501 177.584 -0.058 0.000 1.163 89 A CA 1.048 53.109 52.037 0.040 0.000 0.652 89 A CB -0.230 18.781 19.000 0.018 0.000 0.808 89 A HN 0.187 nan 8.150 nan 0.000 0.449 90 R N -0.802 119.670 120.500 -0.045 0.000 2.073 90 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 90 R C 2.023 178.295 176.300 -0.047 0.000 1.120 90 R CA 1.376 57.449 56.100 -0.044 0.000 0.967 90 R CB -0.361 29.921 30.300 -0.031 0.000 0.862 90 R HN 0.378 nan 8.270 nan 0.000 0.436 91 V N 0.848 120.732 119.914 -0.050 0.000 2.270 91 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 91 V C 2.196 178.239 176.094 -0.086 0.000 1.043 91 V CA 1.979 64.250 62.300 -0.048 0.000 1.014 91 V CB -0.435 31.370 31.823 -0.031 0.000 0.645 91 V HN 0.271 nan 8.190 nan 0.000 0.447 92 E N 0.972 121.059 120.200 -0.188 0.000 2.130 92 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 92 E C 2.067 178.587 176.600 -0.135 0.000 0.998 92 E CA 1.768 57.982 56.400 -0.311 0.000 0.806 92 E CB -0.549 28.601 29.700 -0.917 0.000 0.738 92 E HN 0.523 nan 8.360 nan 0.000 0.459 93 A N 0.153 122.910 122.820 -0.105 0.000 1.972 93 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 93 A C 2.058 179.659 177.584 0.028 0.000 1.169 93 A CA 1.577 53.599 52.037 -0.026 0.000 0.635 93 A CB -0.354 18.624 19.000 -0.036 0.000 0.810 93 A HN 0.232 nan 8.150 nan 0.000 0.446 94 Q N -1.087 118.718 119.800 0.009 0.000 2.302 94 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 94 Q C 2.247 178.263 176.000 0.028 0.000 0.936 94 Q CA 1.196 57.013 55.803 0.024 0.000 0.886 94 Q CB -0.284 28.459 28.738 0.008 0.000 0.986 94 Q HN 0.606 nan 8.270 nan 0.000 0.487 95 S N 0.025 115.736 115.700 0.017 0.000 2.406 95 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 95 S C 1.812 176.433 174.600 0.034 0.000 1.020 95 S CA 0.683 58.891 58.200 0.012 0.000 0.965 95 S CB -0.142 63.053 63.200 -0.008 0.000 0.798 95 S HN 0.443 nan 8.310 nan 0.000 0.488 96 H N 1.606 120.651 119.070 -0.041 0.000 2.353 96 H HA 0.028 4.584 4.556 -0.000 0.000 0.300 96 H C 2.119 177.405 175.328 -0.070 0.000 1.090 96 H CA 1.635 57.640 56.048 -0.071 0.000 1.327 96 H CB -0.069 29.646 29.762 -0.080 0.000 1.383 96 H HN 0.415 nan 8.280 nan 0.000 0.508 97 R N -0.262 120.314 120.500 0.127 0.000 2.120 97 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 97 R C 2.418 178.711 176.300 -0.012 0.000 1.123 97 R CA 0.897 57.032 56.100 0.060 0.000 0.975 97 R CB -0.148 30.188 30.300 0.061 0.000 0.866 97 R HN 0.184 nan 8.270 nan 0.000 0.446 98 L N 0.808 122.022 121.223 -0.015 0.000 2.156 98 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 98 L C 2.157 178.994 176.870 -0.055 0.000 1.095 98 L CA 1.912 56.736 54.840 -0.028 0.000 0.770 98 L CB -0.267 41.782 42.059 -0.016 0.000 0.914 98 L HN 0.251 nan 8.230 nan 0.000 0.439 99 T N -5.319 109.180 114.554 -0.093 0.000 3.040 99 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 99 T C 0.921 175.523 174.700 -0.163 0.000 1.058 99 T CA 0.147 62.178 62.100 -0.114 0.000 0.988 99 T CB 0.247 69.048 68.868 -0.111 0.000 0.993 99 T HN 0.077 nan 8.240 nan 0.000 0.519 100 L N 0.002 121.097 121.223 -0.214 0.000 3.410 100 L HA 0.494 4.834 4.340 -0.000 0.000 0.309 100 L C 1.014 177.801 176.870 -0.138 0.000 1.254 100 L CA 0.051 54.755 54.840 -0.226 0.000 1.048 100 L CB 0.100 41.902 42.059 -0.429 0.000 1.442 100 L HN 0.136 nan 8.230 nan 0.000 0.615 101 E N -0.829 119.318 120.200 -0.089 0.000 4.429 101 E HA -0.261 4.089 4.350 -0.000 0.000 0.185 101 E C -0.123 176.467 176.600 -0.017 0.000 1.272 101 E CA 2.121 58.495 56.400 -0.044 0.000 2.340 101 E CB -0.880 28.796 29.700 -0.040 0.000 1.837 101 E HN 0.461 nan 8.360 nan 0.000 0.389 102 D N 3.597 123.987 120.400 -0.017 0.000 2.493 102 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 102 D C -2.043 174.335 176.300 0.130 0.000 1.142 102 D CA -0.349 53.669 54.000 0.031 0.000 0.872 102 D CB 0.272 41.094 40.800 0.036 0.000 1.173 102 D HN 0.114 nan 8.370 nan 0.000 0.467 103 P HA 0.002 nan 4.420 nan 0.000 0.274 103 P C 0.264 177.547 177.300 -0.028 0.000 1.231 103 P CA -0.569 62.561 63.100 0.050 0.000 0.790 103 P CB 0.762 32.415 31.700 -0.078 0.000 0.951 104 V N -0.031 119.771 119.914 -0.186 0.000 3.367 104 V HA 0.200 4.320 4.120 -0.000 0.000 0.304 104 V C 0.520 176.617 176.094 0.004 0.000 1.131 104 V CA 0.373 62.421 62.300 -0.421 0.000 1.233 104 V CB -0.640 31.032 31.823 -0.251 0.000 1.021 104 V HN 0.833 nan 8.190 nan 0.000 0.497 105 T N 0.246 114.791 114.554 -0.015 0.000 2.943 105 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 105 T C 0.763 175.500 174.700 0.063 0.000 1.015 105 T CA -0.057 62.094 62.100 0.085 0.000 1.042 105 T CB 1.518 70.429 68.868 0.072 0.000 1.055 105 T HN 0.682 nan 8.240 nan 0.000 0.500 106 V N 1.686 121.633 119.914 0.055 0.000 2.490 106 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 106 V C 2.687 178.634 176.094 -0.246 0.000 1.061 106 V CA 2.288 64.565 62.300 -0.038 0.000 1.064 106 V CB -0.967 30.895 31.823 0.064 0.000 0.670 106 V HN 1.058 nan 8.190 nan 0.000 0.461 107 E N -0.654 119.390 120.200 -0.260 0.000 2.112 107 E HA -0.226 4.124 4.350 -0.000 0.000 0.190 107 E C 2.140 178.563 176.600 -0.295 0.000 0.979 107 E CA 0.892 57.001 56.400 -0.485 0.000 0.814 107 E CB -0.217 29.355 29.700 -0.213 0.000 0.762 107 E HN 0.715 nan 8.360 nan 0.000 0.460 108 Y N 0.740 120.916 120.300 -0.208 0.000 2.274 108 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 108 Y C 1.942 177.746 175.900 -0.161 0.000 1.145 108 Y CA 1.141 59.148 58.100 -0.156 0.000 1.203 108 Y CB 0.072 38.461 38.460 -0.118 0.000 0.984 108 Y HN 0.142 nan 8.280 nan 0.000 0.533 109 L N -0.579 120.518 121.223 -0.211 0.000 2.049 109 L HA -0.145 4.195 4.340 -0.000 0.000 0.203 109 L C 2.042 178.755 176.870 -0.261 0.000 1.074 109 L CA 2.272 56.982 54.840 -0.217 0.000 0.749 109 L CB -1.228 40.754 42.059 -0.129 0.000 0.907 109 L HN 0.249 nan 8.230 nan 0.000 0.439 110 T N -0.011 114.345 114.554 -0.330 0.000 2.665 110 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 110 T C 1.958 176.349 174.700 -0.516 0.000 1.035 110 T CA 1.768 63.650 62.100 -0.363 0.000 1.151 110 T CB -0.223 68.372 68.868 -0.454 0.000 0.862 110 T HN 0.286 nan 8.240 nan 0.000 0.438 111 R N -0.642 119.439 120.500 -0.699 0.000 2.081 111 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 111 R C 2.346 178.358 176.300 -0.480 0.000 1.131 111 R CA 1.465 57.104 56.100 -0.768 0.000 0.960 111 R CB -0.425 29.497 30.300 -0.630 0.000 0.856 111 R HN 0.502 nan 8.270 nan 0.000 0.436 112 Y N 0.584 120.553 120.300 -0.551 0.000 2.181 112 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 112 Y C 1.929 177.657 175.900 -0.287 0.000 1.146 112 Y CA 1.529 59.370 58.100 -0.430 0.000 1.164 112 Y CB -0.358 37.807 38.460 -0.492 0.000 0.982 112 Y HN -0.157 nan 8.280 nan 0.000 0.515 113 V N 0.525 120.224 119.914 -0.359 0.000 2.223 113 V HA -0.337 3.783 4.120 -0.000 0.000 0.244 113 V C 2.702 178.587 176.094 -0.347 0.000 1.045 113 V CA 2.153 64.242 62.300 -0.352 0.000 1.000 113 V CB -1.588 30.115 31.823 -0.199 0.000 0.635 113 V HN 0.553 nan 8.190 nan 0.000 0.445 114 A N 0.190 122.855 122.820 -0.259 0.000 2.032 114 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 114 A C 2.325 179.814 177.584 -0.159 0.000 1.165 114 A CA 2.009 53.956 52.037 -0.151 0.000 0.645 114 A CB -1.197 17.756 19.000 -0.078 0.000 0.807 114 A HN 0.604 nan 8.150 nan 0.000 0.453 115 G N -0.569 108.067 108.800 -0.273 0.000 2.421 115 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 115 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 115 G C 1.529 176.310 174.900 -0.197 0.000 1.171 115 G CA 1.214 46.172 45.100 -0.236 0.000 0.775 115 G HN 0.317 nan 8.290 nan 0.000 0.543 116 V N 0.535 120.254 119.914 -0.325 0.000 2.237 116 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 116 V C 2.910 179.045 176.094 0.069 0.000 1.046 116 V CA 2.342 64.538 62.300 -0.174 0.000 1.007 116 V CB -0.742 30.862 31.823 -0.365 0.000 0.638 116 V HN 0.422 nan 8.190 nan 0.000 0.445 117 Q N -0.429 119.365 119.800 -0.011 0.000 2.152 117 Q HA -0.340 3.999 4.340 -0.000 0.000 0.206 117 Q C 2.335 178.454 176.000 0.199 0.000 0.985 117 Q CA 2.351 58.259 55.803 0.175 0.000 0.863 117 Q CB -0.212 28.560 28.738 0.057 0.000 0.904 117 Q HN 0.819 nan 8.270 nan 0.000 0.422 118 Q N 0.578 120.435 119.800 0.096 0.000 2.187 118 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 118 Q C 2.007 178.056 176.000 0.082 0.000 0.957 118 Q CA 0.840 56.688 55.803 0.075 0.000 0.857 118 Q CB -0.103 28.656 28.738 0.035 0.000 0.929 118 Q HN 0.164 nan 8.270 nan 0.000 0.453 119 R N -0.607 119.958 120.500 0.107 0.000 2.193 119 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 119 R C 0.288 176.623 176.300 0.057 0.000 1.110 119 R CA 0.963 57.113 56.100 0.083 0.000 0.988 119 R CB 0.005 30.373 30.300 0.114 0.000 0.871 119 R HN 0.360 nan 8.270 nan 0.000 0.458 120 Y N 0.145 120.456 120.300 0.018 0.000 2.645 120 Y HA 0.071 4.621 4.550 -0.000 0.000 0.307 120 Y C 0.858 176.712 175.900 -0.077 0.000 1.151 120 Y CA 0.609 58.676 58.100 -0.056 0.000 1.291 120 Y CB 0.809 39.178 38.460 -0.152 0.000 1.135 120 Y HN 0.144 nan 8.280 nan 0.000 0.523 121 T N -5.317 109.243 114.554 0.009 0.000 3.253 121 T HA 0.120 4.470 4.350 -0.000 0.000 0.299 121 T C 0.925 175.589 174.700 -0.061 0.000 0.927 121 T CA -0.241 61.845 62.100 -0.024 0.000 0.926 121 T CB 0.235 69.103 68.868 0.001 0.000 1.183 121 T HN 0.014 nan 8.240 nan 0.000 0.557 122 Q N 2.508 122.263 119.800 -0.075 0.000 1.714 122 Q HA 0.224 4.564 4.340 -0.000 0.000 0.383 122 Q C 1.409 177.351 176.000 -0.096 0.000 0.936 122 Q CA 0.903 56.658 55.803 -0.080 0.000 0.888 122 Q CB -0.856 27.837 28.738 -0.076 0.000 0.973 122 Q HN 0.639 nan 8.270 nan 0.000 0.420 123 S N 0.205 115.840 115.700 -0.109 0.000 2.576 123 S HA 0.341 4.811 4.470 -0.000 0.000 0.272 123 S C 0.576 175.111 174.600 -0.109 0.000 1.352 123 S CA -0.308 57.831 58.200 -0.102 0.000 1.021 123 S CB 0.687 63.824 63.200 -0.105 0.000 0.887 123 S HN 0.452 nan 8.310 nan 0.000 0.542 124 G N -0.480 108.268 108.800 -0.087 0.000 2.563 124 G HA2 0.494 4.454 3.960 -0.000 0.000 0.283 124 G HA3 0.494 4.454 3.960 -0.000 0.000 0.283 124 G C 0.899 175.749 174.900 -0.083 0.000 1.309 124 G CA -0.512 44.542 45.100 -0.077 0.000 1.022 124 G HN 2.125 nan 8.290 nan 0.000 0.501 125 G N -2.545 106.215 108.800 -0.067 0.000 2.295 125 G HA2 0.121 4.081 3.960 -0.000 0.000 0.287 125 G HA3 0.121 4.081 3.960 -0.000 0.000 0.287 125 G C -0.135 174.708 174.900 -0.096 0.000 1.055 125 G CA 0.395 45.455 45.100 -0.066 0.000 0.922 125 G HN 1.573 nan 8.290 nan 0.000 0.503 126 V N -1.138 118.714 119.914 -0.104 0.000 3.098 126 V HA 0.703 4.823 4.120 -0.000 0.000 0.294 126 V C -0.088 175.954 176.094 -0.087 0.000 1.351 126 V CA -0.877 61.338 62.300 -0.142 0.000 0.999 126 V CB 2.162 33.816 31.823 -0.281 0.000 1.104 126 V HN 0.686 nan 8.190 nan 0.000 0.438 127 R N 2.921 123.390 120.500 -0.053 0.000 2.561 127 R HA 0.639 4.979 4.340 -0.000 0.000 0.297 127 R C -2.963 173.288 176.300 -0.082 0.000 0.969 127 R CA -1.837 54.233 56.100 -0.050 0.000 0.879 127 R CB 2.599 32.872 30.300 -0.045 0.000 1.178 127 R HN 0.495 nan 8.270 nan 0.000 0.445 128 P HA 0.007 nan 4.420 nan 0.000 0.265 128 P C -0.822 176.406 177.300 -0.120 0.000 1.193 128 P CA 0.142 63.212 63.100 -0.050 0.000 0.765 128 P CB 0.207 31.922 31.700 0.025 0.000 0.823 129 F N 1.109 121.059 119.950 -0.000 0.000 2.607 129 F HA 0.187 4.714 4.527 -0.000 0.000 0.374 129 F C 1.899 177.690 175.800 -0.015 0.000 1.104 129 F CA 0.776 58.741 58.000 -0.058 0.000 1.296 129 F CB -0.102 38.821 39.000 -0.128 0.000 1.085 129 F HN 0.327 nan 8.300 nan 0.000 0.584 130 G N 3.066 111.954 108.800 0.146 0.000 3.741 130 G HA2 0.458 4.418 3.960 -0.000 0.000 0.263 130 G HA3 0.458 4.418 3.960 -0.000 0.000 0.263 130 G C -0.808 174.165 174.900 0.123 0.000 1.175 130 G CA -0.156 45.012 45.100 0.113 0.000 1.642 130 G HN 0.407 nan 8.290 nan 0.000 0.644 131 V N -0.592 119.401 119.914 0.132 0.000 2.962 131 V HA 0.767 4.887 4.120 -0.000 0.000 0.313 131 V C -0.270 175.882 176.094 0.097 0.000 1.099 131 V CA -0.904 61.462 62.300 0.110 0.000 0.971 131 V CB 2.148 33.980 31.823 0.016 0.000 1.028 131 V HN 0.183 nan 8.190 nan 0.000 0.430 132 S N 1.134 116.901 115.700 0.112 0.000 2.547 132 S HA 0.867 5.337 4.470 -0.000 0.000 0.281 132 S C -0.519 174.138 174.600 0.095 0.000 1.118 132 S CA -0.280 57.968 58.200 0.080 0.000 0.947 132 S CB 1.777 65.012 63.200 0.057 0.000 1.053 132 S HN 1.160 nan 8.310 nan 0.000 0.482 133 T N 1.451 116.044 114.554 0.065 0.000 2.903 133 T HA 0.712 5.062 4.350 -0.000 0.000 0.299 133 T C -1.240 173.486 174.700 0.043 0.000 1.093 133 T CA -0.839 61.304 62.100 0.072 0.000 1.002 133 T CB 0.885 69.788 68.868 0.058 0.000 1.127 133 T HN 0.425 nan 8.240 nan 0.000 0.488 134 L N 2.167 123.410 121.223 0.034 0.000 2.319 134 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 134 L C -1.138 175.756 176.870 0.040 0.000 1.005 134 L CA -1.029 53.823 54.840 0.021 0.000 0.828 134 L CB 1.453 43.494 42.059 -0.031 0.000 1.227 134 L HN 0.583 nan 8.230 nan 0.000 0.415 135 I N 3.222 123.837 120.570 0.075 0.000 2.362 135 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 135 I C 0.130 176.298 176.117 0.086 0.000 0.994 135 I CA 0.109 61.445 61.300 0.060 0.000 1.158 135 I CB 1.824 39.849 38.000 0.042 0.000 1.315 135 I HN 0.617 nan 8.210 nan 0.000 0.451 136 A N 4.051 126.891 122.820 0.033 0.000 2.413 136 A HA 1.033 5.353 4.320 -0.000 0.000 0.307 136 A C -0.126 177.446 177.584 -0.020 0.000 1.087 136 A CA -0.035 52.007 52.037 0.009 0.000 0.750 136 A CB 1.679 20.674 19.000 -0.008 0.000 1.296 136 A HN 0.941 nan 8.150 nan 0.000 0.423 137 G N -0.763 107.983 108.800 -0.090 0.000 2.344 137 G HA2 0.498 4.458 3.960 -0.000 0.000 0.282 137 G HA3 0.498 4.458 3.960 -0.000 0.000 0.282 137 G C -1.937 172.828 174.900 -0.225 0.000 1.281 137 G CA -0.631 44.448 45.100 -0.035 0.000 0.877 137 G HN 0.817 nan 8.290 nan 0.000 0.494 138 F N 1.274 121.315 119.950 0.151 0.000 2.557 138 F HA 0.421 4.948 4.527 -0.000 0.000 0.316 138 F C -0.126 175.804 175.800 0.218 0.000 1.141 138 F CA -0.583 57.512 58.000 0.159 0.000 0.922 138 F CB 2.054 41.124 39.000 0.116 0.000 1.194 138 F HN 0.463 nan 8.300 nan 0.000 0.443 139 D N 3.805 124.393 120.400 0.314 0.000 2.364 139 D HA 0.108 4.748 4.640 -0.000 0.000 0.236 139 D C -2.514 173.862 176.300 0.126 0.000 1.221 139 D CA -0.586 53.545 54.000 0.218 0.000 0.891 139 D CB 0.077 40.968 40.800 0.152 0.000 1.190 139 D HN 0.184 nan 8.370 nan 0.000 0.449 140 P HA 0.041 nan 4.420 nan 0.000 0.267 140 P C -0.351 176.944 177.300 -0.008 0.000 1.209 140 P CA 0.187 63.243 63.100 -0.074 0.000 0.763 140 P CB 0.519 32.155 31.700 -0.107 0.000 0.816 141 R N -0.241 120.251 120.500 -0.012 0.000 3.627 141 R HA -0.226 4.114 4.340 -0.000 0.000 0.281 141 R C -0.198 176.120 176.300 0.031 0.000 1.140 141 R CA 0.902 57.004 56.100 0.002 0.000 0.761 141 R CB -1.609 28.689 30.300 -0.003 0.000 1.181 141 R HN 0.589 nan 8.270 nan 0.000 0.472 142 D N -0.779 119.662 120.400 0.068 0.000 2.419 142 D HA 0.218 4.858 4.640 -0.000 0.000 0.234 142 D C 0.274 176.666 176.300 0.153 0.000 1.014 142 D CA -0.615 53.451 54.000 0.110 0.000 0.919 142 D CB 1.188 42.073 40.800 0.141 0.000 1.366 142 D HN 0.106 nan 8.370 nan 0.000 0.490 143 D N 0.537 121.036 120.400 0.165 0.000 2.500 143 D HA 0.027 4.667 4.640 -0.000 0.000 0.217 143 D C -0.085 176.427 176.300 0.353 0.000 1.159 143 D CA -0.227 53.883 54.000 0.183 0.000 0.828 143 D CB -0.095 40.744 40.800 0.066 0.000 1.039 143 D HN 0.391 nan 8.370 nan 0.000 0.512 144 E N 2.721 123.111 120.200 0.317 0.000 2.105 144 E HA 0.172 4.521 4.350 -0.000 0.000 0.285 144 E C -2.207 174.487 176.600 0.157 0.000 1.055 144 E CA -2.045 54.495 56.400 0.234 0.000 0.843 144 E CB 1.029 30.808 29.700 0.130 0.000 1.067 144 E HN -0.025 nan 8.360 nan 0.000 0.398 145 P HA 0.023 nan 4.420 nan 0.000 0.268 145 P C -1.046 176.057 177.300 -0.329 0.000 1.205 145 P CA 0.093 62.877 63.100 -0.526 0.000 0.771 145 P CB 0.753 32.368 31.700 -0.142 0.000 0.858 146 K N 2.252 122.405 120.400 -0.412 0.000 2.385 146 K HA 0.668 4.988 4.320 -0.000 0.000 0.248 146 K C -0.826 175.705 176.600 -0.116 0.000 0.955 146 K CA -1.013 55.178 56.287 -0.160 0.000 0.816 146 K CB 2.200 34.732 32.500 0.053 0.000 1.250 146 K HN 0.393 nan 8.250 nan 0.000 0.434 147 L N 1.941 123.082 121.223 -0.136 0.000 2.580 147 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 147 L C -2.040 174.779 176.870 -0.086 0.000 0.955 147 L CA -0.345 54.470 54.840 -0.042 0.000 0.886 147 L CB 1.039 43.068 42.059 -0.050 0.000 1.263 147 L HN 0.543 nan 8.230 nan 0.000 0.406 148 Y N 2.369 122.728 120.300 0.097 0.000 2.598 148 Y HA 0.751 5.301 4.550 -0.000 0.000 0.340 148 Y C -0.226 175.763 175.900 0.149 0.000 1.038 148 Y CA -0.519 57.690 58.100 0.182 0.000 1.100 148 Y CB 1.874 40.441 38.460 0.180 0.000 1.281 148 Y HN 0.653 nan 8.280 nan 0.000 0.488 149 Q N 0.953 120.983 119.800 0.382 0.000 2.397 149 Q HA 0.655 4.995 4.340 -0.000 0.000 0.275 149 Q C -1.540 174.605 176.000 0.242 0.000 1.090 149 Q CA -0.840 55.086 55.803 0.204 0.000 0.809 149 Q CB 2.563 31.335 28.738 0.056 0.000 1.362 149 Q HN 0.834 nan 8.270 nan 0.000 0.431 150 T N -0.096 114.547 114.554 0.148 0.000 2.900 150 T HA 0.586 4.936 4.350 -0.000 0.000 0.295 150 T C -0.684 174.074 174.700 0.097 0.000 1.044 150 T CA -0.692 61.492 62.100 0.140 0.000 0.995 150 T CB 1.898 70.815 68.868 0.082 0.000 1.072 150 T HN 0.630 nan 8.240 nan 0.000 0.473 151 E N 2.150 122.413 120.200 0.104 0.000 2.249 151 E HA 0.332 4.682 4.350 -0.000 0.000 0.263 151 E C -2.001 174.649 176.600 0.083 0.000 0.950 151 E CA -2.720 53.732 56.400 0.087 0.000 0.827 151 E CB 1.983 31.738 29.700 0.090 0.000 1.220 151 E HN 0.350 nan 8.360 nan 0.000 0.411 152 P HA -0.189 nan 4.420 nan 0.000 0.221 152 P C 1.164 178.524 177.300 0.099 0.000 1.145 152 P CA 1.300 64.466 63.100 0.110 0.000 0.795 152 P CB 0.174 31.939 31.700 0.108 0.000 0.775 153 S N -2.114 113.632 115.700 0.076 0.000 2.406 153 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 153 S C 1.804 176.441 174.600 0.061 0.000 1.020 153 S CA 1.109 59.343 58.200 0.056 0.000 0.965 153 S CB -1.069 62.154 63.200 0.040 0.000 0.798 153 S HN 0.283 nan 8.310 nan 0.000 0.488 154 G N 1.314 110.158 108.800 0.074 0.000 2.227 154 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.168 154 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.168 154 G C 0.027 174.992 174.900 0.108 0.000 1.006 154 G CA -0.254 44.889 45.100 0.072 0.000 0.684 154 G HN 0.887 nan 8.290 nan 0.000 0.489 155 I N -0.165 120.476 120.570 0.119 0.000 2.440 155 I HA 0.833 5.003 4.170 -0.000 0.000 0.294 155 I C 0.098 176.355 176.117 0.233 0.000 0.995 155 I CA -1.459 59.932 61.300 0.152 0.000 1.306 155 I CB 1.014 39.060 38.000 0.077 0.000 1.407 155 I HN 0.267 nan 8.210 nan 0.000 0.501 156 Y N 3.324 123.664 120.300 0.066 0.000 2.536 156 Y HA 0.862 5.412 4.550 -0.000 0.000 0.347 156 Y C -0.690 175.308 175.900 0.164 0.000 1.000 156 Y CA -1.108 57.060 58.100 0.114 0.000 1.051 156 Y CB 1.313 39.817 38.460 0.073 0.000 1.259 156 Y HN 0.801 nan 8.280 nan 0.000 0.468 157 S N 0.568 116.431 115.700 0.272 0.000 2.550 157 S HA 0.718 5.188 4.470 -0.000 0.000 0.270 157 S C -1.196 173.544 174.600 0.232 0.000 1.145 157 S CA -0.619 57.649 58.200 0.113 0.000 0.852 157 S CB 1.070 64.299 63.200 0.047 0.000 1.119 157 S HN 1.278 nan 8.310 nan 0.000 0.465 158 S N 0.400 116.016 115.700 -0.140 0.000 2.578 158 S HA 0.862 5.332 4.470 -0.000 0.000 0.283 158 S C -1.342 173.048 174.600 -0.349 0.000 1.195 158 S CA -0.629 57.352 58.200 -0.365 0.000 1.050 158 S CB 0.073 62.854 63.200 -0.697 0.000 1.012 158 S HN 0.801 nan 8.310 nan 0.000 0.511 159 W N -0.350 120.784 121.300 -0.277 0.000 3.083 159 W HA 0.523 5.183 4.660 0.000 0.000 0.333 159 W C 0.880 177.257 176.519 -0.237 0.000 1.217 159 W CA -0.845 56.372 57.345 -0.213 0.000 1.170 159 W CB 1.400 30.759 29.460 -0.168 0.000 1.437 159 W HN 0.602 nan 8.180 nan 0.000 0.557 160 S N 0.809 116.500 115.700 -0.015 0.000 2.446 160 S HA 0.463 4.933 4.470 -0.000 0.000 0.225 160 S C 0.285 174.641 174.600 -0.407 0.000 1.016 160 S CA 0.879 58.948 58.200 -0.219 0.000 0.943 160 S CB 0.087 63.093 63.200 -0.323 0.000 0.786 160 S HN 0.532 nan 8.310 nan 0.000 0.508 161 A N 0.581 123.240 122.820 -0.269 0.000 2.590 161 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 161 A C -1.461 176.029 177.584 -0.157 0.000 1.050 161 A CA -0.627 51.262 52.037 -0.248 0.000 0.697 161 A CB 1.337 20.092 19.000 -0.409 0.000 1.277 161 A HN 0.057 nan 8.150 nan 0.000 0.411 162 Q N -0.056 119.599 119.800 -0.241 0.000 2.647 162 Q HA 0.755 5.095 4.340 -0.000 0.000 0.283 162 Q C -1.142 174.647 176.000 -0.351 0.000 0.943 162 Q CA 0.337 55.862 55.803 -0.463 0.000 0.813 162 Q CB 1.833 29.940 28.738 -1.052 0.000 1.477 162 Q HN 1.612 nan 8.270 nan 0.000 0.393 163 T N 2.030 116.368 114.554 -0.360 0.000 2.900 163 T HA 0.868 5.218 4.350 -0.000 0.000 0.303 163 T C -1.237 173.328 174.700 -0.226 0.000 1.142 163 T CA -0.273 61.686 62.100 -0.235 0.000 1.007 163 T CB 0.641 69.418 68.868 -0.152 0.000 1.156 163 T HN 0.740 nan 8.240 nan 0.000 0.490 164 I N -0.175 120.297 120.570 -0.163 0.000 3.095 164 I HA 0.925 5.095 4.170 -0.000 0.000 0.310 164 I C 0.133 176.197 176.117 -0.090 0.000 1.196 164 I CA -0.747 60.481 61.300 -0.121 0.000 0.985 164 I CB 1.797 39.734 38.000 -0.105 0.000 1.250 164 I HN 1.157 nan 8.210 nan 0.000 0.446 165 G N 2.817 111.582 108.800 -0.059 0.000 2.592 165 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.684 165 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.684 165 G C -0.725 174.150 174.900 -0.041 0.000 1.291 165 G CA -0.499 44.571 45.100 -0.049 0.000 0.891 165 G HN 1.307 nan 8.290 nan 0.000 0.544 166 R N -0.087 120.392 120.500 -0.035 0.000 2.538 166 R HA 0.452 4.792 4.340 -0.000 0.000 0.282 166 R C 0.633 176.911 176.300 -0.036 0.000 1.009 166 R CA 0.578 56.661 56.100 -0.028 0.000 1.063 166 R CB -0.307 29.978 30.300 -0.025 0.000 0.945 166 R HN 1.179 nan 8.270 nan 0.000 0.414 167 N N 0.220 118.904 118.700 -0.027 0.000 2.776 167 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 167 N C -0.133 175.356 175.510 -0.035 0.000 1.111 167 N CA 1.421 54.454 53.050 -0.028 0.000 0.711 167 N CB -1.489 36.978 38.487 -0.033 0.000 1.065 167 N HN 0.858 nan 8.380 nan 0.000 0.556 168 S N -1.543 114.134 115.700 -0.037 0.000 2.527 168 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 168 S C 1.583 176.163 174.600 -0.033 0.000 0.985 168 S CA 0.754 58.924 58.200 -0.050 0.000 0.921 168 S CB 0.298 63.459 63.200 -0.065 0.000 0.772 168 S HN 0.482 nan 8.310 nan 0.000 0.529 169 K N 1.419 121.811 120.400 -0.014 0.000 2.062 169 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 169 K C 1.967 178.577 176.600 0.017 0.000 1.051 169 K CA 1.640 57.930 56.287 0.004 0.000 0.941 169 K CB -0.495 32.013 32.500 0.012 0.000 0.719 169 K HN 0.380 nan 8.250 nan 0.000 0.440 170 T N 1.184 115.745 114.554 0.011 0.000 2.588 170 T HA -0.162 4.188 4.350 -0.000 0.000 0.261 170 T C 1.867 176.593 174.700 0.044 0.000 1.069 170 T CA 2.105 64.220 62.100 0.025 0.000 1.172 170 T CB -0.602 68.268 68.868 0.003 0.000 0.863 170 T HN 0.260 nan 8.240 nan 0.000 0.408 171 V N 1.258 121.173 119.914 0.001 0.000 2.428 171 V HA -0.282 3.838 4.120 -0.000 0.000 0.255 171 V C 2.358 178.503 176.094 0.085 0.000 1.080 171 V CA 2.327 64.625 62.300 -0.004 0.000 1.083 171 V CB -0.910 30.875 31.823 -0.063 0.000 0.665 171 V HN 0.328 nan 8.190 nan 0.000 0.461 172 R N 0.216 120.744 120.500 0.047 0.000 2.066 172 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 172 R C 2.448 178.806 176.300 0.097 0.000 1.131 172 R CA 1.791 57.920 56.100 0.049 0.000 0.955 172 R CB -0.340 29.963 30.300 0.005 0.000 0.851 172 R HN 0.667 nan 8.270 nan 0.000 0.432 173 E N 0.255 120.514 120.200 0.098 0.000 2.048 173 E HA -0.257 4.092 4.350 -0.000 0.000 0.202 173 E C 1.534 178.212 176.600 0.129 0.000 1.021 173 E CA 1.970 58.429 56.400 0.098 0.000 0.825 173 E CB -0.540 29.214 29.700 0.090 0.000 0.756 173 E HN 0.335 nan 8.360 nan 0.000 0.454 174 F N 0.728 120.688 119.950 0.017 0.000 2.024 174 F HA -0.308 4.219 4.527 -0.000 0.000 0.296 174 F C 2.088 177.911 175.800 0.039 0.000 1.137 174 F CA 2.253 60.267 58.000 0.023 0.000 1.200 174 F CB -0.694 38.315 39.000 0.015 0.000 0.954 174 F HN 0.088 nan 8.300 nan 0.000 0.497 175 L N 0.187 121.615 121.223 0.342 0.000 2.010 175 L HA -0.340 4.000 4.340 -0.000 0.000 0.219 175 L C 2.513 179.422 176.870 0.065 0.000 1.077 175 L CA 2.194 57.152 54.840 0.197 0.000 0.773 175 L CB -0.994 41.180 42.059 0.192 0.000 0.892 175 L HN 0.342 nan 8.230 nan 0.000 0.436 176 E N 0.198 120.436 120.200 0.063 0.000 2.114 176 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 176 E C 1.838 178.448 176.600 0.017 0.000 1.008 176 E CA 1.818 58.249 56.400 0.053 0.000 0.810 176 E CB -0.095 29.637 29.700 0.053 0.000 0.739 176 E HN 0.595 nan 8.360 nan 0.000 0.456 177 K N -0.213 120.159 120.400 -0.047 0.000 2.458 177 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 177 K C 0.812 177.331 176.600 -0.136 0.000 1.024 177 K CA 0.534 56.774 56.287 -0.078 0.000 1.108 177 K CB 0.248 32.698 32.500 -0.083 0.000 0.846 177 K HN 0.104 nan 8.250 nan 0.000 0.518 178 N N -0.371 118.231 118.700 -0.163 0.000 2.612 178 N HA -0.026 4.714 4.740 -0.000 0.000 0.224 178 N C -0.649 174.829 175.510 -0.053 0.000 1.051 178 N CA -0.429 52.509 53.050 -0.188 0.000 0.889 178 N CB 0.212 38.450 38.487 -0.414 0.000 1.449 178 N HN 0.016 nan 8.380 nan 0.000 0.442 179 Y N 3.031 123.285 120.300 -0.076 0.000 2.605 179 Y HA 0.035 4.585 4.550 -0.000 0.000 0.336 179 Y C -0.443 175.447 175.900 -0.016 0.000 1.111 179 Y CA -0.402 57.685 58.100 -0.021 0.000 1.422 179 Y CB 0.158 38.626 38.460 0.013 0.000 1.193 179 Y HN 0.010 nan 8.280 nan 0.000 0.526 180 D N 5.743 125.989 120.400 -0.257 0.000 2.380 180 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 180 D C 0.878 177.148 176.300 -0.050 0.000 1.154 180 D CA -0.264 53.670 54.000 -0.110 0.000 0.859 180 D CB 0.667 41.383 40.800 -0.140 0.000 1.045 180 D HN 0.518 nan 8.370 nan 0.000 0.495 181 R N 3.230 123.817 120.500 0.145 0.000 2.103 181 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 181 R C 1.397 177.748 176.300 0.084 0.000 1.142 181 R CA 1.237 57.447 56.100 0.184 0.000 0.960 181 R CB -0.219 30.154 30.300 0.121 0.000 0.858 181 R HN 0.537 nan 8.270 nan 0.000 0.439 182 K N 0.231 120.648 120.400 0.030 0.000 2.283 182 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 182 K C 0.675 177.269 176.600 -0.010 0.000 1.048 182 K CA 0.647 56.939 56.287 0.009 0.000 0.948 182 K CB 0.150 32.650 32.500 -0.001 0.000 0.742 182 K HN 0.173 nan 8.250 nan 0.000 0.458 183 E N 0.867 121.039 120.200 -0.047 0.000 2.649 183 E HA 0.183 4.533 4.350 -0.000 0.000 0.310 183 E C -2.826 173.677 176.600 -0.161 0.000 1.036 183 E CA -1.969 54.388 56.400 -0.071 0.000 0.772 183 E CB 1.322 30.986 29.700 -0.061 0.000 1.513 183 E HN -0.164 nan 8.360 nan 0.000 0.384 184 P HA 0.197 nan 4.420 nan 0.000 0.272 184 P C -2.610 174.595 177.300 -0.159 0.000 1.230 184 P CA -1.265 61.689 63.100 -0.243 0.000 0.788 184 P CB 0.091 31.788 31.700 -0.004 0.000 0.949 185 P HA -0.037 nan 4.420 nan 0.000 0.260 185 P C 0.123 177.420 177.300 -0.005 0.000 1.185 185 P CA 0.721 63.783 63.100 -0.062 0.000 0.763 185 P CB 0.024 31.716 31.700 -0.014 0.000 0.776 186 A N 2.868 125.686 122.820 -0.003 0.000 2.251 186 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 186 A C 0.629 178.232 177.584 0.031 0.000 1.187 186 A CA 0.848 52.895 52.037 0.017 0.000 0.823 186 A CB -0.134 18.871 19.000 0.007 0.000 0.846 186 A HN 0.453 nan 8.150 nan 0.000 0.486 187 T N -1.054 113.522 114.554 0.037 0.000 2.886 187 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 187 T C 1.175 175.914 174.700 0.064 0.000 1.012 187 T CA -0.451 61.678 62.100 0.048 0.000 0.982 187 T CB 1.915 70.811 68.868 0.047 0.000 1.018 187 T HN -0.097 nan 8.240 nan 0.000 0.451 188 V N 2.266 122.221 119.914 0.067 0.000 2.392 188 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 188 V C 2.479 178.625 176.094 0.087 0.000 1.059 188 V CA 1.868 64.212 62.300 0.073 0.000 1.051 188 V CB -0.447 31.416 31.823 0.067 0.000 0.658 188 V HN 0.934 nan 8.190 nan 0.000 0.455 189 E N 0.458 120.727 120.200 0.116 0.000 2.072 189 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 189 E C 2.297 179.025 176.600 0.213 0.000 0.985 189 E CA 1.555 58.076 56.400 0.202 0.000 0.801 189 E CB 0.002 29.807 29.700 0.175 0.000 0.750 189 E HN 0.896 nan 8.360 nan 0.000 0.452 190 E N -0.225 120.054 120.200 0.130 0.000 2.158 190 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 190 E C 2.222 178.876 176.600 0.089 0.000 0.982 190 E CA 0.895 57.361 56.400 0.112 0.000 0.823 190 E CB -0.509 29.231 29.700 0.066 0.000 0.766 190 E HN 0.205 nan 8.360 nan 0.000 0.468 191 C N 0.669 120.013 119.300 0.074 0.000 2.432 191 C HA -0.003 4.457 4.460 -0.000 0.000 0.280 191 C C 2.489 177.508 174.990 0.047 0.000 1.353 191 C CA 0.572 59.632 59.018 0.070 0.000 1.766 191 C CB -0.783 27.003 27.740 0.077 0.000 1.924 191 C HN 0.423 nan 8.230 nan 0.000 0.509 192 V N 1.035 120.954 119.914 0.009 0.000 2.273 192 V HA -0.159 3.961 4.120 -0.000 0.000 0.242 192 V C 2.519 178.553 176.094 -0.099 0.000 1.035 192 V CA 2.166 64.398 62.300 -0.114 0.000 1.013 192 V CB -0.863 30.775 31.823 -0.307 0.000 0.652 192 V HN 0.562 nan 8.190 nan 0.000 0.452 193 K N -0.035 120.373 120.400 0.013 0.000 2.097 193 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 193 K C 2.121 178.785 176.600 0.107 0.000 1.052 193 K CA 2.368 58.744 56.287 0.148 0.000 0.932 193 K CB -0.383 32.260 32.500 0.238 0.000 0.716 193 K HN 0.319 nan 8.250 nan 0.000 0.455 194 L N 1.020 122.308 121.223 0.108 0.000 2.093 194 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 194 L C 1.944 178.901 176.870 0.144 0.000 1.085 194 L CA 1.998 56.932 54.840 0.157 0.000 0.755 194 L CB -0.713 41.436 42.059 0.150 0.000 0.904 194 L HN 0.222 nan 8.230 nan 0.000 0.435 195 T N -1.104 113.489 114.554 0.065 0.000 2.857 195 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 195 T C 1.928 176.606 174.700 -0.035 0.000 1.048 195 T CA 1.499 63.609 62.100 0.018 0.000 1.139 195 T CB -0.280 68.577 68.868 -0.020 0.000 0.874 195 T HN 0.226 nan 8.240 nan 0.000 0.455 196 V N 3.270 123.154 119.914 -0.051 0.000 2.244 196 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 196 V C 2.644 178.695 176.094 -0.072 0.000 1.042 196 V CA 1.938 64.197 62.300 -0.069 0.000 1.006 196 V CB -0.919 30.867 31.823 -0.062 0.000 0.641 196 V HN 0.519 nan 8.190 nan 0.000 0.446 197 R N 2.275 122.762 120.500 -0.023 0.000 2.211 197 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 197 R C 2.209 178.290 176.300 -0.364 0.000 1.144 197 R CA 1.978 58.042 56.100 -0.061 0.000 0.992 197 R CB -1.086 29.286 30.300 0.121 0.000 0.869 197 R HN 0.665 nan 8.270 nan 0.000 0.462 198 S N 1.450 116.906 115.700 -0.406 0.000 2.377 198 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 198 S C 2.106 176.433 174.600 -0.454 0.000 1.030 198 S CA 0.594 58.342 58.200 -0.754 0.000 0.970 198 S CB -0.396 62.640 63.200 -0.274 0.000 0.830 198 S HN 0.305 nan 8.310 nan 0.000 0.473 199 L N 0.832 121.904 121.223 -0.252 0.000 2.217 199 L HA 0.180 4.520 4.340 -0.000 0.000 0.211 199 L C 1.428 178.195 176.870 -0.172 0.000 1.107 199 L CA 0.582 55.315 54.840 -0.179 0.000 0.783 199 L CB -0.567 41.417 42.059 -0.126 0.000 0.919 199 L HN 0.278 nan 8.230 nan 0.000 0.442 200 L N 0.871 121.983 121.223 -0.186 0.000 3.163 200 L HA -0.054 4.286 4.340 -0.000 0.000 0.261 200 L C 0.753 177.530 176.870 -0.154 0.000 1.313 200 L CA 0.601 55.358 54.840 -0.138 0.000 1.111 200 L CB -0.524 41.474 42.059 -0.102 0.000 1.511 200 L HN 0.378 nan 8.230 nan 0.000 0.419 201 E N -1.526 118.574 120.200 -0.167 0.000 2.703 201 E HA 0.101 4.451 4.350 -0.000 0.000 0.214 201 E C 0.614 177.156 176.600 -0.097 0.000 0.944 201 E CA 0.115 56.433 56.400 -0.137 0.000 1.299 201 E CB 1.048 30.630 29.700 -0.197 0.000 1.189 201 E HN 0.291 nan 8.360 nan 0.000 0.597 202 V N -0.105 119.752 119.914 -0.095 0.000 3.523 202 V HA -0.003 4.117 4.120 -0.000 0.000 0.273 202 V C 1.458 177.513 176.094 -0.065 0.000 1.675 202 V CA 0.075 62.331 62.300 -0.073 0.000 1.079 202 V CB 1.243 33.019 31.823 -0.078 0.000 0.901 202 V HN 0.001 nan 8.190 nan 0.000 0.406 203 V N -0.148 119.724 119.914 -0.070 0.000 2.667 203 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 203 V C 1.137 177.205 176.094 -0.044 0.000 1.065 203 V CA 1.252 63.517 62.300 -0.058 0.000 1.083 203 V CB -0.496 31.291 31.823 -0.060 0.000 0.692 203 V HN 0.748 nan 8.190 nan 0.000 0.468 204 Q N -0.221 119.555 119.800 -0.040 0.000 2.441 204 Q HA -0.149 4.191 4.340 -0.000 0.000 0.300 204 Q C 0.245 176.230 176.000 -0.024 0.000 1.419 204 Q CA 1.065 56.850 55.803 -0.029 0.000 0.751 204 Q CB -2.783 25.939 28.738 -0.026 0.000 1.107 204 Q HN 0.767 nan 8.270 nan 0.000 0.385 205 T N -1.600 112.940 114.554 -0.025 0.000 0.541 205 T HA 0.200 4.550 4.350 -0.000 0.000 0.774 205 T C 0.609 175.299 174.700 -0.017 0.000 0.992 205 T CA 1.855 63.944 62.100 -0.018 0.000 4.077 205 T CB -0.404 68.457 68.868 -0.012 0.000 2.303 205 T HN 2.079 nan 8.240 nan 0.000 0.398 206 G N 0.233 109.026 108.800 -0.012 0.000 2.719 206 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 206 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 206 G C 0.314 175.208 174.900 -0.011 0.000 1.201 206 G CA 0.116 45.211 45.100 -0.009 0.000 0.768 206 G HN 2.077 nan 8.290 nan 0.000 0.629 207 A N 1.047 123.864 122.820 -0.004 0.000 2.345 207 A HA 0.400 4.720 4.320 -0.000 0.000 0.225 207 A C 1.850 179.429 177.584 -0.009 0.000 1.243 207 A CA 1.279 53.314 52.037 -0.004 0.000 0.875 207 A CB -0.198 18.809 19.000 0.012 0.000 0.929 207 A HN 1.335 nan 8.150 nan 0.000 0.502 208 K N -0.816 119.578 120.400 -0.010 0.000 2.487 208 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 208 K C 0.175 176.764 176.600 -0.019 0.000 1.027 208 K CA 1.087 57.367 56.287 -0.011 0.000 1.054 208 K CB -0.301 32.194 32.500 -0.009 0.000 0.824 208 K HN 0.454 nan 8.250 nan 0.000 0.510 209 N N 0.758 119.443 118.700 -0.025 0.000 2.291 209 N HA 0.286 5.026 4.740 -0.000 0.000 0.244 209 N C -1.180 174.304 175.510 -0.044 0.000 1.216 209 N CA -0.284 52.745 53.050 -0.034 0.000 0.879 209 N CB 0.727 39.193 38.487 -0.035 0.000 1.167 209 N HN 0.070 nan 8.380 nan 0.000 0.515 210 I N 0.483 121.028 120.570 -0.042 0.000 2.534 210 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 210 I C -0.805 175.281 176.117 -0.051 0.000 1.077 210 I CA -0.632 60.636 61.300 -0.052 0.000 1.051 210 I CB 2.393 40.361 38.000 -0.054 0.000 1.234 210 I HN -0.090 nan 8.210 nan 0.000 0.425 211 E N 6.437 126.601 120.200 -0.060 0.000 2.171 211 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 211 E C -1.259 175.303 176.600 -0.062 0.000 0.916 211 E CA -0.631 55.736 56.400 -0.054 0.000 0.774 211 E CB 2.405 32.072 29.700 -0.055 0.000 1.128 211 E HN 0.332 nan 8.360 nan 0.000 0.403 212 I N 2.370 122.905 120.570 -0.058 0.000 2.582 212 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 212 I C -0.315 175.775 176.117 -0.044 0.000 1.066 212 I CA -0.466 60.794 61.300 -0.066 0.000 1.053 212 I CB 2.099 40.038 38.000 -0.102 0.000 1.241 212 I HN 0.298 nan 8.210 nan 0.000 0.421 213 T N 4.893 119.427 114.554 -0.033 0.000 2.886 213 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 213 T C -0.446 174.256 174.700 0.003 0.000 1.012 213 T CA -0.494 61.599 62.100 -0.010 0.000 0.982 213 T CB 2.585 71.451 68.868 -0.003 0.000 1.018 213 T HN 0.216 nan 8.240 nan 0.000 0.451 214 V N 2.873 122.799 119.914 0.019 0.000 2.555 214 V HA 0.767 4.887 4.120 -0.000 0.000 0.302 214 V C -0.473 175.666 176.094 0.075 0.000 1.038 214 V CA -0.827 61.499 62.300 0.044 0.000 0.887 214 V CB 1.874 33.719 31.823 0.036 0.000 0.991 214 V HN 0.698 nan 8.190 nan 0.000 0.434 215 V N 5.464 125.454 119.914 0.126 0.000 2.577 215 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 215 V C -0.494 175.785 176.094 0.307 0.000 1.042 215 V CA -0.350 62.062 62.300 0.188 0.000 0.872 215 V CB 1.615 33.559 31.823 0.202 0.000 0.998 215 V HN 0.954 nan 8.190 nan 0.000 0.423 216 K N 5.496 125.983 120.400 0.146 0.000 2.316 216 K HA 0.671 4.991 4.320 -0.000 0.000 0.234 216 K C -2.732 173.588 176.600 -0.466 0.000 1.054 216 K CA -2.032 54.188 56.287 -0.112 0.000 0.879 216 K CB 1.798 34.236 32.500 -0.103 0.000 1.252 216 K HN 0.408 nan 8.250 nan 0.000 0.471 217 P HA 0.080 nan 4.420 nan 0.000 0.273 217 P C -1.203 175.947 177.300 -0.250 0.000 1.250 217 P CA 0.247 62.914 63.100 -0.721 0.000 0.793 217 P CB 0.238 31.524 31.700 -0.690 0.000 1.011 218 D N -0.444 119.880 120.400 -0.127 0.000 2.775 218 D HA -0.135 4.505 4.640 -0.000 0.000 0.235 218 D C -0.390 175.903 176.300 -0.011 0.000 1.120 218 D CA 1.289 55.255 54.000 -0.057 0.000 0.708 218 D CB -2.249 38.511 40.800 -0.067 0.000 1.084 218 D HN 0.315 nan 8.370 nan 0.000 0.434 219 S N -1.299 114.428 115.700 0.045 0.000 3.402 219 S HA -0.293 4.177 4.470 -0.000 0.000 0.329 219 S C 0.147 174.785 174.600 0.063 0.000 1.194 219 S CA 1.086 59.343 58.200 0.094 0.000 0.951 219 S CB -0.796 62.444 63.200 0.067 0.000 0.975 219 S HN 0.701 nan 8.310 nan 0.000 0.574 220 D N 1.090 121.510 120.400 0.034 0.000 2.411 220 D HA 0.555 5.195 4.640 -0.000 0.000 0.225 220 D C -0.049 176.278 176.300 0.046 0.000 1.156 220 D CA -0.199 53.814 54.000 0.022 0.000 0.874 220 D CB 0.083 40.874 40.800 -0.014 0.000 1.034 220 D HN 0.440 nan 8.370 nan 0.000 0.502 221 I N 2.668 123.270 120.570 0.053 0.000 2.693 221 I HA 0.593 4.763 4.170 -0.000 0.000 0.303 221 I C -0.754 175.387 176.117 0.040 0.000 1.025 221 I CA -1.393 59.942 61.300 0.059 0.000 1.086 221 I CB 2.332 40.370 38.000 0.063 0.000 1.268 221 I HN 0.159 nan 8.210 nan 0.000 0.440 222 V N 3.679 123.615 119.914 0.037 0.000 2.851 222 V HA 0.668 4.788 4.120 -0.000 0.000 0.290 222 V C -0.572 175.535 176.094 0.021 0.000 1.330 222 V CA -0.314 62.003 62.300 0.027 0.000 0.944 222 V CB 1.721 33.559 31.823 0.026 0.000 1.090 222 V HN 0.932 nan 8.190 nan 0.000 0.436 223 A N 5.732 128.562 122.820 0.016 0.000 2.310 223 A HA 0.839 5.159 4.320 -0.000 0.000 0.260 223 A C -0.648 176.940 177.584 0.006 0.000 1.112 223 A CA -0.219 51.823 52.037 0.008 0.000 0.804 223 A CB 0.731 19.735 19.000 0.007 0.000 1.081 223 A HN 1.148 nan 8.150 nan 0.000 0.499 224 L N -0.231 120.990 121.223 -0.003 0.000 2.319 224 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 224 L C 0.722 177.594 176.870 0.004 0.000 1.011 224 L CA 0.247 55.086 54.840 -0.001 0.000 0.818 224 L CB 2.040 44.085 42.059 -0.023 0.000 1.316 224 L HN 0.896 nan 8.230 nan 0.000 0.432 225 S N -0.436 115.273 115.700 0.016 0.000 2.713 225 S HA 0.359 4.829 4.470 -0.000 0.000 0.283 225 S C 1.028 175.640 174.600 0.019 0.000 1.161 225 S CA 0.072 58.283 58.200 0.017 0.000 0.999 225 S CB 1.265 64.479 63.200 0.023 0.000 1.039 225 S HN 0.670 nan 8.310 nan 0.000 0.548 226 S N 0.850 116.559 115.700 0.016 0.000 2.382 226 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 226 S C 1.313 175.930 174.600 0.029 0.000 1.027 226 S CA 1.263 59.473 58.200 0.016 0.000 0.991 226 S CB -0.787 62.419 63.200 0.010 0.000 0.823 226 S HN 0.801 nan 8.310 nan 0.000 0.469 227 E N 1.872 122.092 120.200 0.033 0.000 2.016 227 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 227 E C 2.158 178.799 176.600 0.069 0.000 0.985 227 E CA 1.281 57.705 56.400 0.040 0.000 0.802 227 E CB -0.429 29.290 29.700 0.031 0.000 0.762 227 E HN 0.654 nan 8.360 nan 0.000 0.448 228 E N 0.714 120.963 120.200 0.081 0.000 2.065 228 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 228 E C 2.140 178.877 176.600 0.229 0.000 1.016 228 E CA 1.415 57.902 56.400 0.145 0.000 0.818 228 E CB -0.381 29.395 29.700 0.126 0.000 0.749 228 E HN 0.250 nan 8.360 nan 0.000 0.453 229 I N 1.146 121.790 120.570 0.124 0.000 2.264 229 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 229 I C 2.320 178.526 176.117 0.149 0.000 1.111 229 I CA 1.165 62.518 61.300 0.089 0.000 1.382 229 I CB -0.310 37.696 38.000 0.011 0.000 1.060 229 I HN 0.132 nan 8.210 nan 0.000 0.418 230 N N 0.751 119.517 118.700 0.110 0.000 2.331 230 N HA -0.169 4.571 4.740 -0.000 0.000 0.180 230 N C 1.784 177.356 175.510 0.102 0.000 1.019 230 N CA 0.934 54.036 53.050 0.087 0.000 0.881 230 N CB 0.006 38.522 38.487 0.048 0.000 0.972 230 N HN 0.307 nan 8.380 nan 0.000 0.435 231 Q N -1.416 118.456 119.800 0.119 0.000 2.439 231 Q HA -0.154 4.186 4.340 -0.000 0.000 0.211 231 Q C 0.694 176.664 176.000 -0.050 0.000 0.978 231 Q CA 1.036 56.849 55.803 0.017 0.000 0.897 231 Q CB 0.003 28.718 28.738 -0.038 0.000 0.956 231 Q HN 0.606 nan 8.270 nan 0.000 0.483 232 Y N -1.876 118.427 120.300 0.004 0.000 2.500 232 Y HA -0.039 4.511 4.550 -0.000 0.000 0.284 232 Y C 2.144 178.047 175.900 0.004 0.000 1.118 232 Y CA 0.094 58.199 58.100 0.007 0.000 1.241 232 Y CB 0.006 38.471 38.460 0.009 0.000 1.171 232 Y HN -0.162 nan 8.280 nan 0.000 0.540 233 V N -0.239 119.775 119.914 0.167 0.000 2.469 233 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 233 V C 2.058 178.185 176.094 0.056 0.000 1.064 233 V CA 2.434 64.784 62.300 0.084 0.000 1.066 233 V CB -1.117 30.738 31.823 0.053 0.000 0.667 233 V HN 0.446 nan 8.190 nan 0.000 0.461 234 T N -0.578 114.004 114.554 0.046 0.000 2.614 234 T HA -0.300 4.050 4.350 -0.000 0.000 0.263 234 T C 1.904 176.608 174.700 0.007 0.000 1.055 234 T CA 1.932 64.042 62.100 0.016 0.000 1.162 234 T CB -0.310 68.557 68.868 -0.002 0.000 0.863 234 T HN 0.533 nan 8.240 nan 0.000 0.414 235 Q N 0.213 120.006 119.800 -0.011 0.000 2.364 235 Q HA 0.002 4.342 4.340 -0.000 0.000 0.209 235 Q C 1.794 177.803 176.000 0.015 0.000 0.977 235 Q CA 1.011 56.801 55.803 -0.021 0.000 0.885 235 Q CB -0.230 28.462 28.738 -0.077 0.000 0.941 235 Q HN 0.582 nan 8.270 nan 0.000 0.464 236 I N -0.204 120.391 120.570 0.043 0.000 3.783 236 I HA -0.019 4.151 4.170 -0.000 0.000 0.310 236 I C 1.459 177.601 176.117 0.041 0.000 1.274 236 I CA 0.080 61.414 61.300 0.056 0.000 1.294 236 I CB 0.155 38.205 38.000 0.083 0.000 1.051 236 I HN 0.068 nan 8.210 nan 0.000 0.435 237 E N 0.947 121.165 120.200 0.030 0.000 2.478 237 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 237 E C 1.630 178.240 176.600 0.017 0.000 1.045 237 E CA 0.380 56.793 56.400 0.022 0.000 0.868 237 E CB 0.322 30.032 29.700 0.017 0.000 0.885 237 E HN 0.608 nan 8.360 nan 0.000 0.505 238 Q N 0.563 120.373 119.800 0.015 0.000 1.911 238 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 238 Q C 1.740 177.748 176.000 0.014 0.000 0.976 238 Q CA 0.892 56.701 55.803 0.010 0.000 0.845 238 Q CB -0.219 28.521 28.738 0.004 0.000 0.903 238 Q HN 0.198 nan 8.270 nan 0.000 0.437 239 E N 1.081 121.291 120.200 0.017 0.000 2.393 239 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 239 E C 1.739 178.355 176.600 0.026 0.000 1.025 239 E CA 0.515 56.928 56.400 0.021 0.000 0.856 239 E CB 0.032 29.747 29.700 0.025 0.000 0.771 239 E HN 0.074 nan 8.360 nan 0.000 0.526 240 K N 0.946 121.363 120.400 0.029 0.000 2.001 240 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 240 K C 1.693 178.308 176.600 0.025 0.000 1.048 240 K CA 1.538 57.844 56.287 0.032 0.000 0.932 240 K CB 0.085 32.603 32.500 0.031 0.000 0.715 240 K HN 0.131 nan 8.250 nan 0.000 0.437 241 Q N -0.115 119.696 119.800 0.019 0.000 2.392 241 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 241 Q C 1.534 177.542 176.000 0.013 0.000 0.917 241 Q CA 0.247 56.059 55.803 0.015 0.000 0.939 241 Q CB 0.669 29.414 28.738 0.012 0.000 1.063 241 Q HN 0.375 nan 8.270 nan 0.000 0.516 242 E N 1.021 121.229 120.200 0.013 0.000 2.046 242 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 242 E C -0.282 176.325 176.600 0.011 0.000 0.982 242 E CA 0.751 57.157 56.400 0.011 0.000 0.800 242 E CB 0.268 29.974 29.700 0.010 0.000 0.756 242 E HN 0.295 nan 8.360 nan 0.000 0.449 243 Q N 0.000 119.809 119.800 0.014 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481