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 2vj1_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSFL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQCS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.010 3.960 0.084 0.000 0.244 2 G C 0.000 174.771 174.900 -0.215 0.000 0.946 2 G CA 0.000 44.950 45.100 -0.251 0.000 0.502 3 F N 0.579 120.515 119.950 -0.022 0.000 2.164 3 F HA 0.390 4.968 4.527 0.084 0.000 0.287 3 F C 1.737 177.645 175.800 0.180 0.000 1.086 3 F CA 0.365 58.421 58.000 0.094 0.000 1.249 3 F CB 0.132 39.168 39.000 0.061 0.000 1.059 3 F HN -0.219 nan 8.300 nan 0.000 0.490 4 R N 2.108 122.828 120.500 0.366 0.000 2.308 4 R HA 0.191 4.581 4.340 0.084 0.000 0.305 4 R C -0.364 176.143 176.300 0.346 0.000 1.053 4 R CA -0.357 55.907 56.100 0.273 0.000 0.957 4 R CB 1.163 31.559 30.300 0.161 0.000 1.022 4 R HN 0.085 nan 8.270 nan 0.000 0.461 5 K N 3.392 123.960 120.400 0.280 0.000 2.322 5 K HA 0.197 4.567 4.320 0.084 0.000 0.283 5 K C -0.289 176.327 176.600 0.027 0.000 1.042 5 K CA 0.212 56.567 56.287 0.114 0.000 0.958 5 K CB 0.628 33.040 32.500 -0.147 0.000 0.984 5 K HN 0.407 nan 8.250 nan 0.000 0.473 6 M N 2.926 122.515 119.600 -0.019 0.000 2.535 6 M HA 0.415 4.945 4.480 0.084 0.000 0.314 6 M C -0.576 175.611 176.300 -0.188 0.000 1.153 6 M CA -0.979 54.275 55.300 -0.076 0.000 0.924 6 M CB 2.203 34.764 32.600 -0.064 0.000 1.710 6 M HN 0.664 nan 8.290 nan 0.000 0.451 7 A N 1.648 124.378 122.820 -0.151 0.000 2.279 7 A HA 0.763 5.133 4.320 0.084 0.000 0.303 7 A C -0.785 176.690 177.584 -0.182 0.000 1.108 7 A CA -0.454 51.476 52.037 -0.179 0.000 0.830 7 A CB 0.319 19.279 19.000 -0.067 0.000 1.106 7 A HN 0.654 nan 8.150 nan 0.000 0.493 8 F N 0.861 120.801 119.950 -0.016 0.000 2.506 8 F HA 0.296 4.872 4.527 0.082 0.000 0.351 8 F C -1.616 174.284 175.800 0.166 0.000 1.136 8 F CA -1.099 56.958 58.000 0.094 0.000 1.298 8 F CB -0.092 39.003 39.000 0.159 0.000 1.145 8 F HN 0.309 nan 8.300 nan 0.000 0.593 9 P HA -0.008 nan 4.420 nan 0.000 0.262 9 P C 0.150 177.617 177.300 0.278 0.000 1.182 9 P CA 0.288 63.531 63.100 0.238 0.000 0.761 9 P CB 0.516 32.321 31.700 0.176 0.000 0.795 10 S N 1.271 117.100 115.700 0.216 0.000 2.575 10 S HA 0.069 4.589 4.470 0.084 0.000 0.215 10 S C 2.022 176.627 174.600 0.008 0.000 0.966 10 S CA 0.339 58.639 58.200 0.166 0.000 0.911 10 S CB -0.728 62.604 63.200 0.220 0.000 0.780 10 S HN 0.473 nan 8.310 nan 0.000 0.514 11 G N 2.726 111.540 108.800 0.022 0.000 2.529 11 G HA2 -0.259 3.751 3.960 0.084 0.000 0.219 11 G HA3 -0.259 3.751 3.960 0.084 0.000 0.219 11 G C 1.458 176.329 174.900 -0.050 0.000 1.177 11 G CA 0.983 46.079 45.100 -0.007 0.000 0.773 11 G HN 0.561 nan 8.290 nan 0.000 0.573 12 K N -0.402 119.949 120.400 -0.081 0.000 2.152 12 K HA -0.010 4.360 4.320 0.084 0.000 0.206 12 K C 2.489 179.011 176.600 -0.130 0.000 1.048 12 K CA 1.021 57.243 56.287 -0.110 0.000 0.933 12 K CB -0.080 32.338 32.500 -0.137 0.000 0.721 12 K HN 0.284 nan 8.250 nan 0.000 0.447 13 V N 0.893 120.671 119.914 -0.227 0.000 2.725 13 V HA -0.116 4.054 4.120 0.084 0.000 0.247 13 V C 1.700 177.740 176.094 -0.090 0.000 1.058 13 V CA 1.237 63.409 62.300 -0.213 0.000 1.080 13 V CB -0.194 31.246 31.823 -0.637 0.000 0.713 13 V HN 0.268 nan 8.190 nan 0.000 0.465 14 E N 1.037 121.195 120.200 -0.069 0.000 2.097 14 E HA -0.200 4.200 4.350 0.084 0.000 0.196 14 E C 2.207 178.810 176.600 0.005 0.000 1.000 14 E CA 1.412 57.804 56.400 -0.012 0.000 0.804 14 E CB -0.443 29.260 29.700 0.004 0.000 0.740 14 E HN 0.627 nan 8.360 nan 0.000 0.454 15 G N -0.075 108.718 108.800 -0.012 0.000 2.625 15 G HA2 -0.190 3.820 3.960 0.084 0.000 0.214 15 G HA3 -0.190 3.820 3.960 0.084 0.000 0.214 15 G C 1.180 176.074 174.900 -0.009 0.000 1.132 15 G CA 0.552 45.646 45.100 -0.010 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.538 16 C N 0.383 119.684 119.300 0.002 0.000 3.038 16 C HA 0.447 4.957 4.460 0.084 0.000 0.279 16 C C 0.572 175.623 174.990 0.101 0.000 1.276 16 C CA -0.901 58.130 59.018 0.022 0.000 1.697 16 C CB -0.736 26.973 27.740 -0.051 0.000 2.032 16 C HN 0.227 nan 8.230 nan 0.000 0.636 17 M N 2.445 122.094 119.600 0.082 0.000 2.180 17 M HA 0.466 4.996 4.480 0.084 0.000 0.358 17 M C -0.091 176.263 176.300 0.091 0.000 1.233 17 M CA 0.120 55.457 55.300 0.062 0.000 1.114 17 M CB 0.621 33.239 32.600 0.030 0.000 1.594 17 M HN 0.223 nan 8.290 nan 0.000 0.467 18 V N 1.370 121.315 119.914 0.051 0.000 3.141 18 V HA 0.673 4.843 4.120 0.084 0.000 0.312 18 V C -0.916 175.166 176.094 -0.020 0.000 1.157 18 V CA -1.026 61.277 62.300 0.005 0.000 1.041 18 V CB 2.112 33.897 31.823 -0.063 0.000 1.071 18 V HN 0.874 nan 8.190 nan 0.000 0.441 19 Q N 0.953 120.733 119.800 -0.033 0.000 2.293 19 Q HA 0.730 5.120 4.340 0.084 0.000 0.261 19 Q C -1.768 174.209 176.000 -0.037 0.000 0.960 19 Q CA -0.636 55.156 55.803 -0.020 0.000 0.882 19 Q CB 2.079 30.814 28.738 -0.004 0.000 1.275 19 Q HN 0.809 nan 8.270 nan 0.000 0.445 20 V N 3.430 123.329 119.914 -0.026 0.000 2.444 20 V HA 0.467 4.637 4.120 0.084 0.000 0.294 20 V C -0.560 175.542 176.094 0.013 0.000 1.022 20 V CA -0.617 61.675 62.300 -0.013 0.000 0.850 20 V CB 1.843 33.651 31.823 -0.026 0.000 0.992 20 V HN 0.855 nan 8.190 nan 0.000 0.426 21 T N 3.538 118.107 114.554 0.025 0.000 2.812 21 T HA 0.412 4.812 4.350 0.084 0.000 0.282 21 T C -0.594 174.104 174.700 -0.003 0.000 0.990 21 T CA -0.296 61.812 62.100 0.013 0.000 0.960 21 T CB 1.180 70.048 68.868 0.000 0.000 0.948 21 T HN 0.672 nan 8.240 nan 0.000 0.438 22 C N 3.422 122.705 119.300 -0.029 0.000 2.301 22 C HA 0.754 5.264 4.460 0.084 0.000 0.323 22 C C 1.763 176.708 174.990 -0.074 0.000 1.265 22 C CA 0.203 59.155 59.018 -0.109 0.000 1.503 22 C CB -0.178 27.475 27.740 -0.145 0.000 2.195 22 C HN 1.247 nan 8.230 nan 0.000 0.477 23 G N 3.943 112.694 108.800 -0.082 0.000 2.752 23 G HA2 -0.413 3.598 3.960 0.084 0.000 0.349 23 G HA3 -0.413 3.598 3.960 0.084 0.000 0.349 23 G C 1.259 176.142 174.900 -0.028 0.000 1.181 23 G CA 1.567 46.635 45.100 -0.052 0.000 0.949 23 G HN 0.754 nan 8.290 nan 0.000 0.562 24 T N 0.670 115.214 114.554 -0.017 0.000 3.040 24 T HA 0.396 4.796 4.350 0.084 0.000 0.250 24 T C 0.839 175.545 174.700 0.011 0.000 1.058 24 T CA 1.535 63.633 62.100 -0.003 0.000 0.988 24 T CB -0.210 68.656 68.868 -0.002 0.000 0.993 24 T HN 0.560 nan 8.240 nan 0.000 0.519 25 T N 2.476 117.038 114.554 0.014 0.000 2.767 25 T HA 0.509 4.909 4.350 0.084 0.000 0.288 25 T C -0.548 174.171 174.700 0.030 0.000 0.963 25 T CA -0.330 61.791 62.100 0.035 0.000 1.019 25 T CB 1.425 70.325 68.868 0.055 0.000 0.923 25 T HN 0.098 nan 8.240 nan 0.000 0.468 26 T N 4.824 119.402 114.554 0.041 0.000 2.812 26 T HA 0.668 5.068 4.350 0.084 0.000 0.282 26 T C -0.494 174.234 174.700 0.047 0.000 0.990 26 T CA -0.787 61.336 62.100 0.037 0.000 0.960 26 T CB 0.805 69.697 68.868 0.040 0.000 0.948 26 T HN 0.454 nan 8.240 nan 0.000 0.438 27 L N 0.600 121.836 121.223 0.022 0.000 2.223 27 L HA 0.754 5.144 4.340 0.084 0.000 0.243 27 L C -0.628 176.235 176.870 -0.011 0.000 1.105 27 L CA -1.252 53.596 54.840 0.013 0.000 0.943 27 L CB 0.573 42.613 42.059 -0.032 0.000 1.542 27 L HN 0.273 nan 8.230 nan 0.000 0.437 28 N N -0.137 118.545 118.700 -0.030 0.000 2.498 28 N HA 0.633 5.423 4.740 0.084 0.000 0.287 28 N C -0.484 174.976 175.510 -0.083 0.000 1.097 28 N CA 0.010 53.035 53.050 -0.042 0.000 0.973 28 N CB 1.761 40.229 38.487 -0.032 0.000 1.153 28 N HN 0.965 nan 8.380 nan 0.000 0.472 29 G N 0.092 108.853 108.800 -0.066 0.000 2.537 29 G HA2 0.557 4.567 3.960 0.084 0.000 0.308 29 G HA3 0.557 4.567 3.960 0.084 0.000 0.308 29 G C -1.326 173.551 174.900 -0.039 0.000 1.237 29 G CA -0.467 44.590 45.100 -0.072 0.000 0.968 29 G HN 0.398 nan 8.290 nan 0.000 0.481 30 L N 0.814 122.019 121.223 -0.030 0.000 2.287 30 L HA 0.694 5.084 4.340 0.084 0.000 0.287 30 L C -1.339 175.609 176.870 0.130 0.000 1.022 30 L CA -0.927 53.886 54.840 -0.045 0.000 0.814 30 L CB 1.211 43.103 42.059 -0.278 0.000 1.217 30 L HN 0.567 nan 8.230 nan 0.000 0.420 31 W N 7.903 129.147 121.300 -0.094 0.000 2.294 31 W HA 0.627 5.336 4.660 0.083 0.000 0.314 31 W C -1.976 174.502 176.519 -0.069 0.000 1.044 31 W CA -1.323 55.987 57.345 -0.058 0.000 1.284 31 W CB 0.779 30.206 29.460 -0.057 0.000 1.231 31 W HN 0.359 nan 8.180 nan 0.000 0.419 32 L N 8.330 129.591 121.223 0.063 0.000 2.404 32 L HA 0.249 4.639 4.340 0.084 0.000 0.272 32 L C 0.342 177.198 176.870 -0.023 0.000 0.980 32 L CA -0.731 54.032 54.840 -0.128 0.000 0.836 32 L CB 1.648 43.540 42.059 -0.278 0.000 1.238 32 L HN 0.474 nan 8.230 nan 0.000 0.408 33 D N 1.650 121.975 120.400 -0.124 0.000 3.321 33 D HA -0.273 4.417 4.640 0.084 0.000 0.178 33 D C 0.392 176.728 176.300 0.060 0.000 1.208 33 D CA 2.009 55.983 54.000 -0.044 0.000 1.074 33 D CB -0.139 40.694 40.800 0.055 0.000 0.560 33 D HN 0.915 nan 8.370 nan 0.000 0.618 34 D N 0.500 120.976 120.400 0.127 0.000 2.370 34 D HA 0.102 4.792 4.640 0.084 0.000 0.230 34 D C -0.225 176.157 176.300 0.137 0.000 1.143 34 D CA 0.219 54.331 54.000 0.187 0.000 0.834 34 D CB -0.313 40.548 40.800 0.102 0.000 0.944 34 D HN 0.120 nan 8.370 nan 0.000 0.504 35 T N -0.337 114.306 114.554 0.148 0.000 2.861 35 T HA 0.454 4.855 4.350 0.084 0.000 0.287 35 T C -0.424 174.279 174.700 0.005 0.000 1.003 35 T CA -0.669 61.404 62.100 -0.046 0.000 0.977 35 T CB 2.478 71.217 68.868 -0.214 0.000 0.996 35 T HN -0.139 nan 8.240 nan 0.000 0.448 36 V N 3.616 123.424 119.914 -0.176 0.000 2.398 36 V HA 0.458 4.628 4.120 0.084 0.000 0.286 36 V C -1.138 174.754 176.094 -0.336 0.000 1.026 36 V CA -0.876 61.340 62.300 -0.142 0.000 0.868 36 V CB 0.719 32.435 31.823 -0.179 0.000 0.982 36 V HN 0.819 nan 8.190 nan 0.000 0.443 37 Y N 3.632 123.855 120.300 -0.128 0.000 2.360 37 Y HA 0.692 5.292 4.550 0.083 0.000 0.337 37 Y C 0.422 176.193 175.900 -0.214 0.000 1.039 37 Y CA -0.592 57.401 58.100 -0.180 0.000 1.109 37 Y CB 1.818 40.142 38.460 -0.227 0.000 1.201 37 Y HN 0.885 nan 8.280 nan 0.000 0.458 38 C N 1.673 120.912 119.300 -0.102 0.000 3.311 38 C HA 0.649 5.159 4.460 0.084 0.000 0.325 38 C C -3.122 171.696 174.990 -0.287 0.000 1.352 38 C CA -2.744 56.155 59.018 -0.199 0.000 1.308 38 C CB 1.699 29.332 27.740 -0.177 0.000 1.619 38 C HN 0.519 nan 8.230 nan 0.000 0.469 39 P HA 0.222 nan 4.420 nan 0.000 0.265 39 P C 0.777 177.836 177.300 -0.402 0.000 1.193 39 P CA 0.083 62.789 63.100 -0.657 0.000 0.765 39 P CB 0.470 31.428 31.700 -1.236 0.000 0.823 40 R N 4.181 124.536 120.500 -0.242 0.000 2.193 40 R HA -0.186 4.204 4.340 0.084 0.000 0.229 40 R C 1.712 177.998 176.300 -0.024 0.000 1.110 40 R CA 1.438 57.429 56.100 -0.182 0.000 0.988 40 R CB -1.074 29.021 30.300 -0.340 0.000 0.871 40 R HN 0.633 nan 8.270 nan 0.000 0.458 41 H N 0.114 119.215 119.070 0.052 0.000 2.561 41 H HA 0.017 4.625 4.556 0.085 0.000 0.278 41 H C 1.686 177.101 175.328 0.145 0.000 1.014 41 H CA 0.745 56.939 56.048 0.242 0.000 1.211 41 H CB -0.016 29.896 29.762 0.249 0.000 1.365 41 H HN 0.151 nan 8.280 nan 0.000 0.594 42 V N 2.699 122.622 119.914 0.015 0.000 2.469 42 V HA -0.241 3.929 4.120 0.084 0.000 0.251 42 V C 2.461 178.615 176.094 0.100 0.000 1.064 42 V CA 1.833 64.162 62.300 0.048 0.000 1.066 42 V CB -0.639 31.177 31.823 -0.012 0.000 0.667 42 V HN 0.673 nan 8.190 nan 0.000 0.461 43 I N -2.561 118.096 120.570 0.145 0.000 3.428 43 I HA 0.109 4.329 4.170 0.084 0.000 0.286 43 I C 0.916 177.089 176.117 0.094 0.000 1.287 43 I CA -0.036 61.326 61.300 0.104 0.000 1.396 43 I CB -0.750 37.337 38.000 0.144 0.000 1.062 43 I HN 0.182 nan 8.210 nan 0.000 0.471 44 C N 0.905 120.295 119.300 0.149 0.000 2.370 44 C HA 0.596 5.106 4.460 0.084 0.000 0.354 44 C C 0.931 175.959 174.990 0.064 0.000 1.218 44 C CA -0.073 59.004 59.018 0.098 0.000 2.154 44 C CB 1.384 29.216 27.740 0.153 0.000 2.391 44 C HN 0.471 nan 8.230 nan 0.000 0.540 45 T N 0.059 114.624 114.554 0.019 0.000 2.797 45 T HA 0.545 4.945 4.350 0.084 0.000 0.267 45 T C 1.110 175.810 174.700 -0.000 0.000 0.986 45 T CA 0.390 62.496 62.100 0.010 0.000 0.999 45 T CB 0.897 69.762 68.868 -0.005 0.000 1.508 45 T HN 0.779 nan 8.240 nan 0.000 0.595 46 A N 0.641 123.458 122.820 -0.005 0.000 1.829 46 A HA -0.063 4.307 4.320 0.084 0.000 0.216 46 A C 2.024 179.597 177.584 -0.019 0.000 1.207 46 A CA 2.341 54.373 52.037 -0.009 0.000 0.622 46 A CB -1.391 17.605 19.000 -0.007 0.000 0.846 46 A HN 0.806 nan 8.150 nan 0.000 0.447 47 E N 0.240 120.427 120.200 -0.022 0.000 2.219 47 E HA -0.181 4.219 4.350 0.084 0.000 0.198 47 E C 1.457 178.031 176.600 -0.044 0.000 0.998 47 E CA 1.547 57.930 56.400 -0.029 0.000 0.818 47 E CB -0.309 29.375 29.700 -0.026 0.000 0.741 47 E HN 0.584 nan 8.360 nan 0.000 0.477 48 D N -0.721 119.649 120.400 -0.051 0.000 2.097 48 D HA -0.149 4.541 4.640 0.084 0.000 0.197 48 D C 1.696 177.934 176.300 -0.104 0.000 0.984 48 D CA 0.919 54.867 54.000 -0.087 0.000 0.826 48 D CB -0.204 40.545 40.800 -0.085 0.000 0.973 48 D HN 0.223 nan 8.370 nan 0.000 0.460 49 M N 0.437 120.001 119.600 -0.061 0.000 2.337 49 M HA -0.113 4.417 4.480 0.084 0.000 0.261 49 M C 2.208 178.483 176.300 -0.043 0.000 1.067 49 M CA 0.589 55.863 55.300 -0.044 0.000 1.074 49 M CB -1.011 31.572 32.600 -0.030 0.000 1.395 49 M HN 0.093 nan 8.290 nan 0.000 0.431 50 L N 0.163 121.359 121.223 -0.044 0.000 1.976 50 L HA -0.083 4.307 4.340 0.084 0.000 0.209 50 L C 0.992 177.838 176.870 -0.039 0.000 1.071 50 L CA 1.756 56.575 54.840 -0.035 0.000 0.746 50 L CB -0.060 41.981 42.059 -0.030 0.000 0.890 50 L HN 0.421 nan 8.230 nan 0.000 0.432 51 N N -0.232 118.432 118.700 -0.060 0.000 2.751 51 N HA 0.253 5.043 4.740 0.084 0.000 0.238 51 N C -2.788 172.653 175.510 -0.115 0.000 1.351 51 N CA -1.101 51.910 53.050 -0.065 0.000 0.751 51 N CB 1.005 39.467 38.487 -0.041 0.000 1.342 51 N HN 0.063 nan 8.380 nan 0.000 0.540 52 P HA 0.201 nan 4.420 nan 0.000 0.293 52 P C -0.904 176.221 177.300 -0.292 0.000 1.300 52 P CA -0.415 62.464 63.100 -0.368 0.000 0.792 52 P CB 0.788 31.995 31.700 -0.821 0.000 0.925 53 N N 2.505 121.098 118.700 -0.178 0.000 2.555 53 N HA 0.065 4.855 4.740 0.084 0.000 0.244 53 N C 0.601 176.082 175.510 -0.049 0.000 1.114 53 N CA -0.149 52.860 53.050 -0.069 0.000 0.963 53 N CB -0.438 38.033 38.487 -0.026 0.000 1.276 53 N HN 0.297 nan 8.380 nan 0.000 0.510 54 Y N 1.200 121.526 120.300 0.043 0.000 2.128 54 Y HA -0.214 4.384 4.550 0.081 0.000 0.284 54 Y C 2.091 178.023 175.900 0.052 0.000 1.154 54 Y CA 1.385 59.517 58.100 0.054 0.000 1.149 54 Y CB 0.241 38.742 38.460 0.067 0.000 0.976 54 Y HN 0.565 nan 8.280 nan 0.000 0.505 55 E N -0.296 120.029 120.200 0.209 0.000 2.472 55 E HA -0.179 4.221 4.350 0.084 0.000 0.200 55 E C 0.814 177.471 176.600 0.095 0.000 1.046 55 E CA 1.109 57.589 56.400 0.134 0.000 0.871 55 E CB -0.185 29.575 29.700 0.099 0.000 0.806 55 E HN 0.532 nan 8.360 nan 0.000 0.533 56 D N 1.017 121.463 120.400 0.076 0.000 2.290 56 D HA 0.080 4.770 4.640 0.084 0.000 0.224 56 D C 2.216 178.543 176.300 0.045 0.000 0.967 56 D CA 0.300 54.327 54.000 0.045 0.000 0.893 56 D CB 0.048 40.859 40.800 0.019 0.000 1.037 56 D HN 0.138 nan 8.370 nan 0.000 0.477 57 L N 0.613 121.862 121.223 0.043 0.000 2.127 57 L HA -0.173 4.217 4.340 0.084 0.000 0.211 57 L C 2.449 179.359 176.870 0.066 0.000 1.089 57 L CA 0.548 55.410 54.840 0.036 0.000 0.757 57 L CB -0.217 41.854 42.059 0.021 0.000 0.899 57 L HN 0.093 nan 8.230 nan 0.000 0.434 58 L N -0.501 120.792 121.223 0.118 0.000 2.179 58 L HA -0.084 4.306 4.340 0.084 0.000 0.208 58 L C 2.243 179.211 176.870 0.164 0.000 1.096 58 L CA 1.309 56.245 54.840 0.159 0.000 0.779 58 L CB -0.195 41.988 42.059 0.206 0.000 0.922 58 L HN 0.090 nan 8.230 nan 0.000 0.443 59 I N -0.912 119.727 120.570 0.114 0.000 2.264 59 I HA -0.331 3.889 4.170 0.084 0.000 0.248 59 I C 2.533 178.693 176.117 0.071 0.000 1.111 59 I CA 0.898 62.253 61.300 0.091 0.000 1.382 59 I CB -0.236 37.797 38.000 0.056 0.000 1.060 59 I HN 0.268 nan 8.210 nan 0.000 0.418 60 R N 1.396 121.922 120.500 0.043 0.000 2.073 60 R HA -0.037 4.353 4.340 0.084 0.000 0.234 60 R C 0.670 176.959 176.300 -0.020 0.000 1.134 60 R CA 0.989 57.093 56.100 0.007 0.000 0.952 60 R CB -0.221 30.073 30.300 -0.010 0.000 0.850 60 R HN 0.078 nan 8.270 nan 0.000 0.433 61 K N 1.341 121.717 120.400 -0.040 0.000 2.436 61 K HA 0.026 4.396 4.320 0.084 0.000 0.275 61 K C 0.235 176.763 176.600 -0.120 0.000 0.999 61 K CA 0.374 56.559 56.287 -0.171 0.000 0.980 61 K CB 0.847 33.173 32.500 -0.290 0.000 0.919 61 K HN 0.281 nan 8.250 nan 0.000 0.484 62 S N 1.271 116.823 115.700 -0.248 0.000 2.745 62 S HA 0.264 4.785 4.470 0.084 0.000 0.292 62 S C 0.955 175.486 174.600 -0.116 0.000 1.133 62 S CA -0.870 57.208 58.200 -0.204 0.000 0.998 62 S CB 0.933 63.783 63.200 -0.583 0.000 1.087 62 S HN 0.441 nan 8.310 nan 0.000 0.551 63 N N 1.593 120.335 118.700 0.070 0.000 2.149 63 N HA -0.168 4.622 4.740 0.084 0.000 0.188 63 N C 1.708 177.330 175.510 0.186 0.000 1.019 63 N CA 1.882 55.068 53.050 0.225 0.000 0.857 63 N CB -0.949 37.639 38.487 0.169 0.000 0.997 63 N HN 0.930 nan 8.380 nan 0.000 0.426 64 H N -1.055 118.064 119.070 0.081 0.000 2.521 64 H HA 0.200 4.806 4.556 0.084 0.000 0.286 64 H C 1.319 176.608 175.328 -0.064 0.000 1.034 64 H CA 0.781 56.839 56.048 0.017 0.000 1.278 64 H CB -0.022 29.740 29.762 0.000 0.000 1.386 64 H HN -0.011 nan 8.280 nan 0.000 0.567 65 S N 0.663 116.334 115.700 -0.049 0.000 2.383 65 S HA -0.099 4.421 4.470 0.084 0.000 0.229 65 S C 0.224 174.579 174.600 -0.408 0.000 1.030 65 S CA 0.880 58.889 58.200 -0.319 0.000 1.002 65 S CB -0.308 62.449 63.200 -0.739 0.000 0.829 65 S HN 0.286 nan 8.310 nan 0.000 0.467 66 F N 1.102 121.013 119.950 -0.065 0.000 2.411 66 F HA 0.463 5.040 4.527 0.083 0.000 0.350 66 F C -0.002 175.762 175.800 -0.061 0.000 1.114 66 F CA -0.702 57.250 58.000 -0.079 0.000 1.135 66 F CB 0.541 39.473 39.000 -0.114 0.000 1.120 66 F HN 0.000 nan 8.300 nan 0.000 0.495 67 L N 5.184 126.457 121.223 0.083 0.000 2.262 67 L HA 0.607 4.997 4.340 0.084 0.000 0.288 67 L C -1.199 175.673 176.870 0.004 0.000 1.035 67 L CA -0.577 54.279 54.840 0.026 0.000 0.820 67 L CB 0.665 42.723 42.059 -0.002 0.000 1.204 67 L HN 0.371 nan 8.230 nan 0.000 0.424 68 V N 4.712 124.600 119.914 -0.043 0.000 2.370 68 V HA 0.400 4.570 4.120 0.084 0.000 0.283 68 V C -0.336 175.672 176.094 -0.144 0.000 1.023 68 V CA -0.511 61.719 62.300 -0.116 0.000 0.857 68 V CB 1.521 33.225 31.823 -0.198 0.000 0.985 68 V HN 0.719 nan 8.190 nan 0.000 0.443 69 Q N 3.149 122.873 119.800 -0.127 0.000 2.327 69 Q HA 0.719 5.109 4.340 0.084 0.000 0.270 69 Q C -0.496 175.434 176.000 -0.115 0.000 1.022 69 Q CA -0.248 55.492 55.803 -0.106 0.000 0.773 69 Q CB 1.859 30.567 28.738 -0.051 0.000 1.251 69 Q HN 0.943 nan 8.270 nan 0.000 0.457 70 A N 3.475 126.209 122.820 -0.144 0.000 2.322 70 A HA 0.677 5.047 4.320 0.084 0.000 0.327 70 A C 0.913 178.506 177.584 0.015 0.000 1.394 70 A CA 0.266 52.263 52.037 -0.067 0.000 0.921 70 A CB -0.204 18.702 19.000 -0.156 0.000 1.153 70 A HN 1.033 nan 8.150 nan 0.000 0.523 71 G N 2.973 111.794 108.800 0.034 0.000 2.672 71 G HA2 -0.412 3.598 3.960 0.084 0.000 0.332 71 G HA3 -0.412 3.598 3.960 0.084 0.000 0.332 71 G C 0.828 175.738 174.900 0.018 0.000 1.213 71 G CA 1.097 46.218 45.100 0.036 0.000 0.980 71 G HN 0.698 nan 8.290 nan 0.000 0.548 72 N N 0.697 119.410 118.700 0.021 0.000 2.280 72 N HA 0.281 5.071 4.740 0.084 0.000 0.192 72 N C 0.540 176.050 175.510 -0.000 0.000 1.109 72 N CA 0.971 54.028 53.050 0.011 0.000 0.855 72 N CB 0.654 39.151 38.487 0.018 0.000 0.974 72 N HN 1.028 nan 8.380 nan 0.000 0.482 73 V N -1.195 118.714 119.914 -0.009 0.000 2.435 73 V HA 0.419 4.589 4.120 0.084 0.000 0.290 73 V C 0.028 176.078 176.094 -0.073 0.000 1.030 73 V CA -0.983 61.300 62.300 -0.028 0.000 0.881 73 V CB 1.886 33.704 31.823 -0.007 0.000 0.983 73 V HN -0.087 nan 8.190 nan 0.000 0.445 74 Q N 4.085 123.847 119.800 -0.064 0.000 2.296 74 Q HA 0.399 4.790 4.340 0.084 0.000 0.263 74 Q C -0.797 175.134 176.000 -0.116 0.000 1.026 74 Q CA 0.022 55.775 55.803 -0.083 0.000 0.912 74 Q CB 1.317 30.025 28.738 -0.050 0.000 1.198 74 Q HN 0.783 nan 8.270 nan 0.000 0.407 75 L N 3.549 124.657 121.223 -0.191 0.000 2.281 75 L HA 0.359 4.749 4.340 0.084 0.000 0.285 75 L C 0.689 177.471 176.870 -0.146 0.000 1.074 75 L CA -0.347 54.355 54.840 -0.231 0.000 0.817 75 L CB 0.738 42.522 42.059 -0.459 0.000 1.168 75 L HN 0.356 nan 8.230 nan 0.000 0.434 76 R N 2.593 123.039 120.500 -0.090 0.000 2.421 76 R HA 0.225 4.615 4.340 0.084 0.000 0.305 76 R C -0.891 175.378 176.300 -0.052 0.000 1.039 76 R CA -0.348 55.725 56.100 -0.045 0.000 1.003 76 R CB 0.635 30.924 30.300 -0.018 0.000 0.959 76 R HN 0.410 nan 8.270 nan 0.000 0.427 77 V N 8.028 127.928 119.914 -0.024 0.000 2.432 77 V HA 0.109 4.279 4.120 0.084 0.000 0.271 77 V C 1.091 177.194 176.094 0.014 0.000 1.046 77 V CA -0.046 62.238 62.300 -0.027 0.000 0.945 77 V CB 1.139 32.954 31.823 -0.013 0.000 0.992 77 V HN 0.820 nan 8.190 nan 0.000 0.471 78 I N 1.912 122.478 120.570 -0.008 0.000 4.240 78 I HA 0.720 4.940 4.170 0.084 0.000 0.331 78 I C 0.601 176.715 176.117 -0.006 0.000 1.381 78 I CA -0.044 61.259 61.300 0.006 0.000 1.136 78 I CB 0.783 38.782 38.000 -0.003 0.000 1.137 78 I HN 0.595 nan 8.210 nan 0.000 0.411 79 G N 1.499 110.286 108.800 -0.021 0.000 2.673 79 G HA2 0.581 4.591 3.960 0.084 0.000 0.292 79 G HA3 0.581 4.591 3.960 0.084 0.000 0.292 79 G C -1.735 173.127 174.900 -0.063 0.000 1.450 79 G CA -0.442 44.622 45.100 -0.060 0.000 0.837 79 G HN 0.435 nan 8.290 nan 0.000 0.505 80 H N -1.605 117.366 119.070 -0.165 0.000 3.012 80 H HA 0.856 5.462 4.556 0.083 0.000 0.367 80 H C -0.753 174.490 175.328 -0.142 0.000 1.211 80 H CA -0.503 55.398 56.048 -0.245 0.000 1.139 80 H CB 1.680 31.220 29.762 -0.369 0.000 1.838 80 H HN 1.224 nan 8.280 nan 0.000 0.550 81 S N 1.955 117.600 115.700 -0.091 0.000 2.611 81 S HA 0.518 5.039 4.470 0.084 0.000 0.268 81 S C -1.083 173.491 174.600 -0.042 0.000 1.156 81 S CA -1.109 57.043 58.200 -0.080 0.000 0.817 81 S CB 2.249 65.388 63.200 -0.102 0.000 1.122 81 S HN 0.643 nan 8.310 nan 0.000 0.466 82 M N 1.579 121.167 119.600 -0.020 0.000 2.364 82 M HA 0.451 4.981 4.480 0.084 0.000 0.334 82 M C -1.043 175.243 176.300 -0.024 0.000 1.107 82 M CA -0.254 55.034 55.300 -0.020 0.000 0.988 82 M CB 2.021 34.624 32.600 0.005 0.000 1.673 82 M HN 0.867 nan 8.290 nan 0.000 0.441 83 Q N 4.335 124.117 119.800 -0.029 0.000 2.394 83 Q HA 0.258 4.648 4.340 0.084 0.000 0.261 83 Q C -0.508 175.471 176.000 -0.035 0.000 1.023 83 Q CA -0.279 55.514 55.803 -0.016 0.000 0.720 83 Q CB 0.761 29.506 28.738 0.012 0.000 1.241 83 Q HN 0.914 nan 8.270 nan 0.000 0.483 84 N N 1.081 119.761 118.700 -0.033 0.000 1.424 84 N HA -0.279 4.512 4.740 0.084 0.000 0.147 84 N C 0.215 175.682 175.510 -0.073 0.000 0.709 84 N CA 1.954 54.978 53.050 -0.043 0.000 1.052 84 N CB -1.233 37.221 38.487 -0.054 0.000 1.281 84 N HN 0.682 nan 8.380 nan 0.000 0.478 85 C N 1.801 121.047 119.300 -0.090 0.000 2.754 85 C HA 0.448 4.958 4.460 0.084 0.000 0.276 85 C C 0.853 175.818 174.990 -0.042 0.000 1.264 85 C CA -0.472 58.490 59.018 -0.094 0.000 1.700 85 C CB -1.395 26.294 27.740 -0.085 0.000 1.885 85 C HN 0.179 nan 8.230 nan 0.000 0.607 86 L N 0.887 122.067 121.223 -0.072 0.000 2.325 86 L HA 0.499 4.890 4.340 0.084 0.000 0.278 86 L C -0.204 176.611 176.870 -0.091 0.000 1.023 86 L CA -0.389 54.407 54.840 -0.073 0.000 0.811 86 L CB 1.272 43.308 42.059 -0.039 0.000 1.249 86 L HN 0.092 nan 8.230 nan 0.000 0.431 87 L N 3.091 124.243 121.223 -0.118 0.000 2.312 87 L HA 0.426 4.816 4.340 0.084 0.000 0.281 87 L C -0.219 176.532 176.870 -0.197 0.000 1.070 87 L CA -0.450 54.309 54.840 -0.135 0.000 0.805 87 L CB 1.174 43.149 42.059 -0.140 0.000 1.174 87 L HN 0.597 nan 8.230 nan 0.000 0.434 88 R N 4.921 125.284 120.500 -0.229 0.000 2.393 88 R HA 0.571 4.961 4.340 0.084 0.000 0.315 88 R C -1.337 174.762 176.300 -0.336 0.000 0.952 88 R CA -0.568 55.318 56.100 -0.357 0.000 0.842 88 R CB 1.509 31.613 30.300 -0.326 0.000 1.163 88 R HN 0.487 nan 8.270 nan 0.000 0.450 89 L N 3.497 124.491 121.223 -0.381 0.000 2.305 89 L HA 0.460 4.850 4.340 0.084 0.000 0.284 89 L C -0.035 176.681 176.870 -0.257 0.000 1.013 89 L CA -1.126 53.501 54.840 -0.355 0.000 0.819 89 L CB 1.216 43.016 42.059 -0.431 0.000 1.227 89 L HN 0.252 nan 8.230 nan 0.000 0.417 90 K N 3.605 123.894 120.400 -0.186 0.000 2.297 90 K HA 0.440 4.810 4.320 0.084 0.000 0.286 90 K C -0.277 176.265 176.600 -0.096 0.000 1.053 90 K CA -0.235 55.982 56.287 -0.116 0.000 0.940 90 K CB 1.970 34.420 32.500 -0.083 0.000 1.019 90 K HN 0.482 nan 8.250 nan 0.000 0.475 91 V N -0.964 118.914 119.914 -0.061 0.000 3.019 91 V HA 0.316 4.486 4.120 0.084 0.000 0.317 91 V C 0.830 176.928 176.094 0.006 0.000 1.094 91 V CA -0.856 61.407 62.300 -0.062 0.000 1.000 91 V CB 1.741 33.470 31.823 -0.157 0.000 1.060 91 V HN 0.690 nan 8.190 nan 0.000 0.443 92 D N -0.089 120.312 120.400 0.002 0.000 2.363 92 D HA 0.032 4.722 4.640 0.084 0.000 0.226 92 D C 0.506 176.851 176.300 0.074 0.000 1.020 92 D CA 0.402 54.419 54.000 0.030 0.000 0.892 92 D CB -0.043 40.765 40.800 0.015 0.000 0.900 92 D HN 0.629 nan 8.370 nan 0.000 0.531 93 T N -0.029 114.606 114.554 0.135 0.000 2.881 93 T HA 0.307 4.708 4.350 0.084 0.000 0.291 93 T C -0.806 174.139 174.700 0.409 0.000 0.990 93 T CA -0.742 61.502 62.100 0.240 0.000 0.976 93 T CB 1.767 70.803 68.868 0.280 0.000 0.970 93 T HN -0.011 nan 8.240 nan 0.000 0.438 94 S N 3.273 119.112 115.700 0.231 0.000 2.505 94 S HA 0.137 4.658 4.470 0.084 0.000 0.276 94 S C 0.473 175.017 174.600 -0.093 0.000 1.274 94 S CA -0.662 57.605 58.200 0.113 0.000 1.053 94 S CB -0.058 63.161 63.200 0.032 0.000 0.919 94 S HN 0.618 nan 8.310 nan 0.000 0.490 95 N N 5.880 124.219 118.700 -0.603 0.000 2.417 95 N HA 0.115 4.906 4.740 0.084 0.000 0.272 95 N C -1.782 173.386 175.510 -0.570 0.000 1.304 95 N CA -1.669 50.637 53.050 -1.240 0.000 0.906 95 N CB 1.009 38.329 38.487 -1.944 0.000 1.135 95 N HN 0.397 nan 8.380 nan 0.000 0.483 96 P HA -0.080 nan 4.420 nan 0.000 0.228 96 P C 0.022 177.210 177.300 -0.186 0.000 1.151 96 P CA 1.262 64.246 63.100 -0.193 0.000 0.770 96 P CB 0.204 31.843 31.700 -0.101 0.000 0.786 97 K N -1.330 118.917 120.400 -0.256 0.000 2.410 97 K HA 0.145 4.515 4.320 0.084 0.000 0.200 97 K C 0.150 176.644 176.600 -0.176 0.000 1.023 97 K CA 0.021 56.200 56.287 -0.180 0.000 1.149 97 K CB -0.269 32.145 32.500 -0.144 0.000 0.859 97 K HN 0.023 nan 8.250 nan 0.000 0.514 98 T N 5.035 119.458 114.554 -0.219 0.000 2.822 98 T HA 0.022 4.423 4.350 0.084 0.000 0.288 98 T C -1.885 172.797 174.700 -0.031 0.000 0.991 98 T CA -0.610 61.409 62.100 -0.135 0.000 1.176 98 T CB 0.228 69.028 68.868 -0.113 0.000 0.951 98 T HN 0.190 nan 8.240 nan 0.000 0.526 99 P HA 0.328 nan 4.420 nan 0.000 0.280 99 P C -0.231 177.131 177.300 0.104 0.000 1.272 99 P CA -0.923 62.191 63.100 0.023 0.000 0.819 99 P CB 0.870 32.566 31.700 -0.007 0.000 1.122 100 K N 0.562 120.973 120.400 0.019 0.000 2.524 100 K HA 0.085 4.456 4.320 0.084 0.000 0.279 100 K C -0.474 176.158 176.600 0.053 0.000 0.993 100 K CA 0.662 56.941 56.287 -0.013 0.000 1.030 100 K CB -0.340 32.123 32.500 -0.062 0.000 0.891 100 K HN 0.529 nan 8.250 nan 0.000 0.488 101 Y N -0.008 120.252 120.300 -0.065 0.000 2.624 101 Y HA 0.534 5.134 4.550 0.083 0.000 0.334 101 Y C -1.651 174.207 175.900 -0.070 0.000 1.155 101 Y CA -1.317 56.753 58.100 -0.050 0.000 1.046 101 Y CB 1.233 39.769 38.460 0.127 0.000 1.316 101 Y HN 0.405 nan 8.280 nan 0.000 0.457 102 K N 1.960 122.419 120.400 0.098 0.000 2.482 102 K HA 0.560 4.930 4.320 0.084 0.000 0.257 102 K C -1.905 174.929 176.600 0.389 0.000 0.969 102 K CA -0.806 55.497 56.287 0.026 0.000 0.842 102 K CB 2.770 35.273 32.500 0.005 0.000 1.359 102 K HN 0.636 nan 8.250 nan 0.000 0.441 103 F N 1.881 121.950 119.950 0.199 0.000 2.415 103 F HA 0.407 4.986 4.527 0.086 0.000 0.348 103 F C 0.336 176.183 175.800 0.079 0.000 1.119 103 F CA -1.186 56.902 58.000 0.147 0.000 1.069 103 F CB 1.673 40.717 39.000 0.073 0.000 1.124 103 F HN 0.177 nan 8.300 nan 0.000 0.472 104 V N 1.789 121.862 119.914 0.265 0.000 3.001 104 V HA 0.642 4.812 4.120 0.084 0.000 0.314 104 V C -0.953 175.225 176.094 0.140 0.000 1.099 104 V CA -1.187 61.208 62.300 0.157 0.000 0.989 104 V CB 2.069 33.957 31.823 0.108 0.000 1.040 104 V HN 0.845 nan 8.190 nan 0.000 0.434 105 R N 2.983 123.560 120.500 0.128 0.000 2.265 105 R HA 0.683 5.073 4.340 0.084 0.000 0.328 105 R C -0.100 176.333 176.300 0.221 0.000 0.969 105 R CA -0.675 55.534 56.100 0.183 0.000 0.832 105 R CB 1.124 31.476 30.300 0.087 0.000 1.139 105 R HN 0.961 nan 8.270 nan 0.000 0.457 106 I N 0.037 120.772 120.570 0.276 0.000 3.079 106 I HA 0.283 4.504 4.170 0.084 0.000 0.295 106 I C -0.151 176.092 176.117 0.209 0.000 1.094 106 I CA -0.888 60.511 61.300 0.166 0.000 1.295 106 I CB 0.817 38.854 38.000 0.062 0.000 1.443 106 I HN 0.392 nan 8.210 nan 0.000 0.607 107 Q N 1.608 121.495 119.800 0.144 0.000 2.205 107 Q HA 0.495 4.885 4.340 0.084 0.000 0.249 107 Q C -2.397 173.675 176.000 0.120 0.000 0.948 107 Q CA -1.832 54.064 55.803 0.156 0.000 0.895 107 Q CB 1.136 29.953 28.738 0.133 0.000 1.249 107 Q HN 0.438 nan 8.270 nan 0.000 0.458 108 P HA 0.024 nan 4.420 nan 0.000 0.266 108 P C 0.567 177.884 177.300 0.029 0.000 1.195 108 P CA 1.026 64.163 63.100 0.061 0.000 0.768 108 P CB 0.369 32.083 31.700 0.023 0.000 0.838 109 G N 1.021 109.816 108.800 -0.008 0.000 2.241 109 G HA2 -0.239 3.771 3.960 0.084 0.000 0.244 109 G HA3 -0.239 3.771 3.960 0.084 0.000 0.244 109 G C 0.139 175.034 174.900 -0.009 0.000 0.998 109 G CA -0.271 44.812 45.100 -0.028 0.000 0.621 109 G HN 0.584 nan 8.290 nan 0.000 0.519 110 Q N 1.182 121.004 119.800 0.036 0.000 2.354 110 Q HA 0.527 4.918 4.340 0.084 0.000 0.244 110 Q C 0.706 176.759 176.000 0.089 0.000 0.969 110 Q CA 0.532 56.380 55.803 0.074 0.000 0.885 110 Q CB 0.950 29.751 28.738 0.105 0.000 1.241 110 Q HN 0.536 nan 8.270 nan 0.000 0.461 111 T N -1.278 113.328 114.554 0.087 0.000 2.952 111 T HA 0.793 5.193 4.350 0.084 0.000 0.286 111 T C -0.514 174.292 174.700 0.177 0.000 1.024 111 T CA -0.722 61.368 62.100 -0.016 0.000 1.029 111 T CB 0.752 69.570 68.868 -0.083 0.000 1.094 111 T HN 0.546 nan 8.240 nan 0.000 0.515 112 F N -2.395 117.509 119.950 -0.076 0.000 2.770 112 F HA 0.697 5.271 4.527 0.079 0.000 0.313 112 F C -1.050 174.615 175.800 -0.224 0.000 1.154 112 F CA -1.290 56.655 58.000 -0.093 0.000 0.923 112 F CB 0.811 39.755 39.000 -0.093 0.000 1.301 112 F HN 0.574 nan 8.300 nan 0.000 0.449 113 S N 1.047 116.617 115.700 -0.217 0.000 2.554 113 S HA 0.742 5.262 4.470 0.084 0.000 0.278 113 S C -0.781 173.519 174.600 -0.500 0.000 1.242 113 S CA -0.695 57.190 58.200 -0.526 0.000 1.051 113 S CB 1.692 64.453 63.200 -0.732 0.000 0.986 113 S HN 0.548 nan 8.310 nan 0.000 0.502 114 V N 3.723 123.343 119.914 -0.491 0.000 2.448 114 V HA 0.398 4.568 4.120 0.084 0.000 0.295 114 V C -0.578 175.418 176.094 -0.164 0.000 1.025 114 V CA -0.779 61.358 62.300 -0.271 0.000 0.859 114 V CB 1.491 32.974 31.823 -0.567 0.000 0.988 114 V HN 0.702 nan 8.190 nan 0.000 0.431 115 L N 5.444 126.813 121.223 0.244 0.000 2.255 115 L HA 0.767 5.157 4.340 0.084 0.000 0.289 115 L C 0.504 177.443 176.870 0.116 0.000 1.046 115 L CA 0.009 54.964 54.840 0.192 0.000 0.816 115 L CB 0.692 42.913 42.059 0.269 0.000 1.197 115 L HN 0.752 nan 8.230 nan 0.000 0.427 116 A N 5.011 127.863 122.820 0.052 0.000 2.366 116 A HA 0.596 4.966 4.320 0.084 0.000 0.272 116 A C -0.368 177.054 177.584 -0.271 0.000 1.135 116 A CA -0.321 51.721 52.037 0.008 0.000 0.804 116 A CB 0.025 19.066 19.000 0.068 0.000 1.064 116 A HN 0.823 nan 8.150 nan 0.000 0.499 117 C N 1.145 120.196 119.300 -0.416 0.000 2.802 117 C HA 0.767 5.277 4.460 0.084 0.000 0.307 117 C C -1.332 173.259 174.990 -0.664 0.000 1.222 117 C CA -0.611 58.149 59.018 -0.430 0.000 1.580 117 C CB 1.030 28.692 27.740 -0.130 0.000 2.119 117 C HN 0.767 nan 8.230 nan 0.000 0.479 118 Y N 1.465 121.824 120.300 0.098 0.000 2.346 118 Y HA 0.370 4.969 4.550 0.081 0.000 0.332 118 Y C 0.505 176.442 175.900 0.062 0.000 0.985 118 Y CA -0.946 57.205 58.100 0.085 0.000 1.112 118 Y CB 0.639 39.151 38.460 0.086 0.000 1.170 118 Y HN 0.780 nan 8.280 nan 0.000 0.447 119 N N 1.852 120.661 118.700 0.182 0.000 2.725 119 N HA -0.190 4.601 4.740 0.084 0.000 0.249 119 N C 1.001 176.548 175.510 0.063 0.000 1.103 119 N CA 1.682 54.794 53.050 0.104 0.000 0.707 119 N CB -1.184 37.364 38.487 0.101 0.000 1.043 119 N HN 1.260 nan 8.380 nan 0.000 0.553 120 G N -2.102 106.725 108.800 0.044 0.000 2.175 120 G HA2 -0.224 3.786 3.960 0.084 0.000 0.244 120 G HA3 -0.224 3.786 3.960 0.084 0.000 0.244 120 G C -0.097 174.820 174.900 0.029 0.000 0.982 120 G CA 0.480 45.594 45.100 0.024 0.000 0.641 120 G HN 1.083 nan 8.290 nan 0.000 0.527 121 S N 1.424 117.145 115.700 0.034 0.000 2.669 121 S HA 0.671 5.191 4.470 0.084 0.000 0.315 121 S C -2.602 172.007 174.600 0.014 0.000 1.106 121 S CA -1.261 56.963 58.200 0.040 0.000 1.107 121 S CB 1.635 64.875 63.200 0.066 0.000 0.990 121 S HN 0.072 nan 8.310 nan 0.000 0.471 122 P HA 0.099 nan 4.420 nan 0.000 0.261 122 P C 0.031 177.338 177.300 0.013 0.000 1.183 122 P CA 0.245 63.345 63.100 0.001 0.000 0.761 122 P CB 1.051 32.768 31.700 0.027 0.000 0.785 123 S N 2.021 117.709 115.700 -0.019 0.000 2.665 123 S HA 0.433 4.953 4.470 0.084 0.000 0.240 123 S C 0.560 175.208 174.600 0.080 0.000 1.081 123 S CA 0.655 58.884 58.200 0.049 0.000 0.887 123 S CB 0.037 63.261 63.200 0.040 0.000 0.805 123 S HN 0.577 nan 8.310 nan 0.000 0.486 124 G N 0.131 108.969 108.800 0.064 0.000 2.646 124 G HA2 0.546 4.556 3.960 0.084 0.000 0.291 124 G HA3 0.546 4.556 3.960 0.084 0.000 0.291 124 G C -2.142 172.821 174.900 0.106 0.000 1.445 124 G CA -0.173 44.989 45.100 0.102 0.000 0.814 124 G HN 0.507 nan 8.290 nan 0.000 0.495 125 V N 1.074 121.056 119.914 0.113 0.000 2.709 125 V HA 0.914 5.084 4.120 0.084 0.000 0.308 125 V C -1.382 174.775 176.094 0.104 0.000 1.062 125 V CA -0.813 61.535 62.300 0.079 0.000 0.901 125 V CB 1.446 33.340 31.823 0.118 0.000 1.003 125 V HN 1.328 nan 8.190 nan 0.000 0.425 126 Y N 3.058 123.320 120.300 -0.063 0.000 2.625 126 Y HA 0.830 5.429 4.550 0.082 0.000 0.338 126 Y C -0.919 174.860 175.900 -0.201 0.000 1.123 126 Y CA -1.332 56.686 58.100 -0.136 0.000 1.046 126 Y CB 1.643 39.998 38.460 -0.174 0.000 1.299 126 Y HN 0.601 nan 8.280 nan 0.000 0.464 127 Q N 1.953 121.740 119.800 -0.022 0.000 2.282 127 Q HA 0.741 5.132 4.340 0.084 0.000 0.260 127 Q C -0.961 174.917 176.000 -0.204 0.000 0.964 127 Q CA -0.356 55.322 55.803 -0.208 0.000 0.880 127 Q CB 1.499 30.094 28.738 -0.239 0.000 1.286 127 Q HN 1.060 nan 8.270 nan 0.000 0.445 128 C N 0.748 119.799 119.300 -0.415 0.000 3.285 128 C HA 1.050 5.560 4.460 0.084 0.000 0.320 128 C C -0.660 173.977 174.990 -0.588 0.000 1.411 128 C CA -0.702 58.049 59.018 -0.444 0.000 1.429 128 C CB 0.946 28.475 27.740 -0.352 0.000 1.812 128 C HN 0.971 nan 8.230 nan 0.000 0.454 129 A N 1.146 123.706 122.820 -0.434 0.000 2.340 129 A HA 0.757 5.127 4.320 0.084 0.000 0.331 129 A C -0.348 177.093 177.584 -0.238 0.000 1.140 129 A CA -0.435 51.410 52.037 -0.320 0.000 0.801 129 A CB 0.931 19.806 19.000 -0.208 0.000 1.234 129 A HN 1.306 nan 8.150 nan 0.000 0.469 130 M N 2.730 122.296 119.600 -0.056 0.000 2.246 130 M HA 0.211 4.741 4.480 0.084 0.000 0.350 130 M C 0.342 176.619 176.300 -0.038 0.000 1.406 130 M CA 0.037 55.347 55.300 0.016 0.000 1.089 130 M CB -0.062 32.559 32.600 0.034 0.000 1.782 130 M HN 0.622 nan 8.290 nan 0.000 0.457 131 R N 5.752 126.233 120.500 -0.032 0.000 2.615 131 R HA 0.263 4.653 4.340 0.084 0.000 0.270 131 R C -1.782 174.448 176.300 -0.117 0.000 1.081 131 R CA -1.921 54.140 56.100 -0.064 0.000 1.154 131 R CB -0.812 29.463 30.300 -0.042 0.000 1.063 131 R HN 0.472 nan 8.270 nan 0.000 0.519 132 P HA -0.197 nan 4.420 nan 0.000 0.218 132 P C 0.606 177.685 177.300 -0.369 0.000 1.152 132 P CA 1.586 64.573 63.100 -0.188 0.000 0.857 132 P CB 0.101 31.744 31.700 -0.095 0.000 0.787 133 N N -1.898 116.680 118.700 -0.203 0.000 2.434 133 N HA -0.129 4.662 4.740 0.084 0.000 0.196 133 N C -0.038 175.518 175.510 0.076 0.000 1.183 133 N CA 0.166 53.163 53.050 -0.088 0.000 0.849 133 N CB -1.267 37.267 38.487 0.078 0.000 0.992 133 N HN 0.284 nan 8.380 nan 0.000 0.460 134 H N -1.823 117.380 119.070 0.221 0.000 3.049 134 H HA -0.135 4.464 4.556 0.072 0.000 0.250 134 H C -0.433 175.152 175.328 0.428 0.000 1.219 134 H CA 1.197 57.434 56.048 0.315 0.000 1.117 134 H CB -2.578 27.386 29.762 0.337 0.000 1.251 134 H HN 0.650 nan 8.280 nan 0.000 0.338 135 T N -1.446 113.308 114.554 0.333 0.000 2.916 135 T HA 0.726 5.126 4.350 0.084 0.000 0.292 135 T C 0.466 175.267 174.700 0.170 0.000 1.064 135 T CA -0.761 61.502 62.100 0.272 0.000 1.011 135 T CB 3.167 72.129 68.868 0.157 0.000 1.152 135 T HN 0.399 nan 8.240 nan 0.000 0.510 136 I N -0.852 119.840 120.570 0.204 0.000 2.404 136 I HA 0.574 4.795 4.170 0.084 0.000 0.293 136 I C -0.608 175.599 176.117 0.151 0.000 0.992 136 I CA -1.160 60.220 61.300 0.133 0.000 1.149 136 I CB 1.839 39.883 38.000 0.074 0.000 1.315 136 I HN 0.622 nan 8.210 nan 0.000 0.446 137 K N 6.183 126.599 120.400 0.027 0.000 2.155 137 K HA 0.324 4.694 4.320 0.084 0.000 0.240 137 K C 0.493 177.065 176.600 -0.047 0.000 1.193 137 K CA -0.156 56.121 56.287 -0.016 0.000 1.104 137 K CB 0.471 32.921 32.500 -0.083 0.000 1.558 137 K HN 0.860 nan 8.250 nan 0.000 0.313 138 G N -0.171 108.708 108.800 0.132 0.000 2.606 138 G HA2 0.178 4.188 3.960 0.084 0.000 0.262 138 G HA3 0.178 4.188 3.960 0.084 0.000 0.262 138 G C -0.749 173.907 174.900 -0.406 0.000 1.394 138 G CA -0.525 44.419 45.100 -0.261 0.000 1.044 138 G HN 0.289 nan 8.290 nan 0.000 0.553 139 S N -0.409 114.782 115.700 -0.848 0.000 2.216 139 S HA 0.508 5.028 4.470 0.084 0.000 0.156 139 S C -1.346 173.019 174.600 -0.392 0.000 1.665 139 S CA -0.670 57.257 58.200 -0.455 0.000 1.262 139 S CB -0.545 62.384 63.200 -0.451 0.000 1.207 139 S HN 0.313 nan 8.310 nan 0.000 0.427 140 F N 4.249 124.144 119.950 -0.091 0.000 2.361 140 F HA 0.494 5.068 4.527 0.077 0.000 0.364 140 F C 0.542 176.445 175.800 0.171 0.000 1.117 140 F CA -0.787 57.181 58.000 -0.054 0.000 1.071 140 F CB 0.976 39.607 39.000 -0.614 0.000 1.188 140 F HN 0.197 nan 8.300 nan 0.000 0.464 141 L N 1.796 123.264 121.223 0.408 0.000 2.849 141 L HA 0.314 4.704 4.340 0.084 0.000 0.230 141 L C 0.678 177.602 176.870 0.090 0.000 1.589 141 L CA -0.910 54.014 54.840 0.141 0.000 1.664 141 L CB 0.319 42.325 42.059 -0.090 0.000 2.392 141 L HN 0.469 nan 8.230 nan 0.000 0.586 142 N N 1.310 119.941 118.700 -0.115 0.000 2.874 142 N HA 0.050 4.840 4.740 0.084 0.000 0.316 142 N C 0.180 175.686 175.510 -0.006 0.000 1.205 142 N CA 0.532 53.544 53.050 -0.063 0.000 1.180 142 N CB -0.298 38.126 38.487 -0.104 0.000 1.450 142 N HN 0.761 nan 8.380 nan 0.000 0.528 143 G N 0.191 109.106 108.800 0.192 0.000 2.321 143 G HA2 -0.189 3.821 3.960 0.084 0.000 0.177 143 G HA3 -0.189 3.821 3.960 0.084 0.000 0.177 143 G C 0.548 175.707 174.900 0.430 0.000 1.072 143 G CA -0.045 45.217 45.100 0.270 0.000 0.768 143 G HN 0.450 nan 8.290 nan 0.000 0.481 144 S N -1.620 114.362 115.700 0.470 0.000 2.524 144 S HA 0.226 4.746 4.470 0.084 0.000 0.215 144 S C 1.294 176.025 174.600 0.219 0.000 0.986 144 S CA 0.363 58.807 58.200 0.406 0.000 0.911 144 S CB 0.094 63.670 63.200 0.627 0.000 0.805 144 S HN 0.865 nan 8.310 nan 0.000 0.501 145 C N 2.851 122.286 119.300 0.225 0.000 2.437 145 C HA 0.454 4.964 4.460 0.084 0.000 0.399 145 C C 1.900 176.837 174.990 -0.088 0.000 1.478 145 C CA 1.016 60.048 59.018 0.023 0.000 1.538 145 C CB -1.099 26.652 27.740 0.020 0.000 2.506 145 C HN 1.007 nan 8.230 nan 0.000 0.603 146 G N 3.196 111.877 108.800 -0.199 0.000 2.195 146 G HA2 -0.201 3.809 3.960 0.084 0.000 0.224 146 G HA3 -0.201 3.809 3.960 0.084 0.000 0.224 146 G C 0.222 175.052 174.900 -0.118 0.000 0.990 146 G CA 0.166 45.139 45.100 -0.213 0.000 0.639 146 G HN 0.765 nan 8.290 nan 0.000 0.514 147 S N 0.139 115.809 115.700 -0.049 0.000 2.560 147 S HA 0.496 5.016 4.470 0.084 0.000 0.284 147 S C 0.649 175.306 174.600 0.096 0.000 1.327 147 S CA 0.301 58.528 58.200 0.044 0.000 1.055 147 S CB 1.681 64.951 63.200 0.117 0.000 0.868 147 S HN 1.604 nan 8.310 nan 0.000 0.506 148 V N 0.668 120.697 119.914 0.191 0.000 2.815 148 V HA 1.000 5.171 4.120 0.084 0.000 0.314 148 V C 0.365 176.777 176.094 0.530 0.000 1.064 148 V CA -0.825 61.645 62.300 0.284 0.000 0.952 148 V CB 1.426 33.351 31.823 0.170 0.000 1.020 148 V HN 0.816 nan 8.190 nan 0.000 0.439 149 G N 2.466 111.587 108.800 0.535 0.000 2.410 149 G HA2 0.835 4.845 3.960 0.084 0.000 0.330 149 G HA3 0.835 4.845 3.960 0.084 0.000 0.330 149 G C -1.155 173.996 174.900 0.418 0.000 1.142 149 G CA -0.605 44.780 45.100 0.476 0.000 0.902 149 G HN 1.601 nan 8.290 nan 0.000 0.491 150 F N -1.087 118.999 119.950 0.227 0.000 2.703 150 F HA 0.568 5.146 4.527 0.084 0.000 0.308 150 F C -1.107 174.725 175.800 0.052 0.000 1.126 150 F CA -1.541 56.478 58.000 0.033 0.000 0.959 150 F CB 1.251 40.168 39.000 -0.137 0.000 1.297 150 F HN 0.334 nan 8.300 nan 0.000 0.441 151 N N 1.615 120.302 118.700 -0.021 0.000 2.292 151 N HA 0.672 5.462 4.740 0.084 0.000 0.303 151 N C -1.516 173.691 175.510 -0.505 0.000 1.140 151 N CA -0.593 52.264 53.050 -0.323 0.000 0.788 151 N CB 2.907 41.353 38.487 -0.068 0.000 1.361 151 N HN 0.627 nan 8.380 nan 0.000 0.489 152 I N 0.486 120.368 120.570 -1.146 0.000 2.418 152 I HA 0.251 4.471 4.170 0.084 0.000 0.287 152 I C -0.607 175.278 176.117 -0.387 0.000 1.008 152 I CA -0.557 60.368 61.300 -0.624 0.000 1.104 152 I CB 1.994 39.724 38.000 -0.450 0.000 1.264 152 I HN 0.229 nan 8.210 nan 0.000 0.438 153 D N 6.070 126.403 120.400 -0.113 0.000 2.481 153 D HA 0.175 4.865 4.640 0.084 0.000 0.246 153 D C 0.039 176.426 176.300 0.145 0.000 1.109 153 D CA -0.151 53.895 54.000 0.077 0.000 0.845 153 D CB 1.576 42.445 40.800 0.115 0.000 1.160 153 D HN 0.489 nan 8.370 nan 0.000 0.534 154 Y N 3.631 123.954 120.300 0.039 0.000 2.815 154 Y HA -0.422 4.178 4.550 0.083 0.000 0.471 154 Y C 0.286 176.189 175.900 0.005 0.000 1.140 154 Y CA 2.194 60.311 58.100 0.029 0.000 2.728 154 Y CB -1.071 37.402 38.460 0.022 0.000 1.169 154 Y HN 0.499 nan 8.280 nan 0.000 0.620 155 D N -0.036 120.120 120.400 -0.407 0.000 2.402 155 D HA 0.207 4.897 4.640 0.084 0.000 0.216 155 D C -0.498 175.691 176.300 -0.186 0.000 1.128 155 D CA 0.554 54.312 54.000 -0.404 0.000 0.833 155 D CB -0.126 40.310 40.800 -0.607 0.000 0.971 155 D HN 0.454 nan 8.370 nan 0.000 0.503 156 C N 1.285 120.522 119.300 -0.105 0.000 2.285 156 C HA 0.467 4.978 4.460 0.084 0.000 0.335 156 C C 0.056 174.964 174.990 -0.137 0.000 1.267 156 C CA -0.551 58.414 59.018 -0.088 0.000 1.762 156 C CB -0.534 27.178 27.740 -0.047 0.000 2.365 156 C HN -0.047 nan 8.230 nan 0.000 0.527 157 V N 7.048 126.855 119.914 -0.179 0.000 2.385 157 V HA 0.275 4.445 4.120 0.084 0.000 0.269 157 V C 0.518 176.410 176.094 -0.336 0.000 1.043 157 V CA 0.189 62.275 62.300 -0.357 0.000 0.906 157 V CB 1.377 32.814 31.823 -0.644 0.000 0.995 157 V HN 0.953 nan 8.190 nan 0.000 0.467 158 S N 5.897 121.448 115.700 -0.248 0.000 2.404 158 S HA 0.532 5.052 4.470 0.084 0.000 0.309 158 S C -0.362 174.198 174.600 -0.066 0.000 1.076 158 S CA -0.319 57.832 58.200 -0.082 0.000 1.095 158 S CB -0.157 63.029 63.200 -0.023 0.000 0.972 158 S HN 0.442 nan 8.310 nan 0.000 0.484 159 F N 1.923 122.004 119.950 0.218 0.000 2.427 159 F HA 0.240 4.816 4.527 0.082 0.000 0.352 159 F C 1.536 177.380 175.800 0.073 0.000 1.100 159 F CA -0.832 57.262 58.000 0.156 0.000 1.191 159 F CB 0.530 39.589 39.000 0.099 0.000 1.128 159 F HN 0.714 nan 8.300 nan 0.000 0.533 160 C N 1.288 120.699 119.300 0.186 0.000 3.919 160 C HA 0.408 4.919 4.460 0.084 0.000 0.422 160 C C -0.480 174.565 174.990 0.091 0.000 1.533 160 C CA -0.656 58.405 59.018 0.072 0.000 2.014 160 C CB -0.955 26.753 27.740 -0.053 0.000 2.967 160 C HN 0.705 nan 8.230 nan 0.000 0.692 161 Y N 1.406 121.630 120.300 -0.128 0.000 2.479 161 Y HA 0.704 5.301 4.550 0.079 0.000 0.338 161 Y C -1.013 174.877 175.900 -0.017 0.000 1.055 161 Y CA -1.082 56.964 58.100 -0.091 0.000 1.023 161 Y CB 1.560 39.779 38.460 -0.402 0.000 1.287 161 Y HN 0.312 nan 8.280 nan 0.000 0.447 162 M N 5.567 124.801 119.600 -0.611 0.000 2.395 162 M HA 0.356 4.886 4.480 0.084 0.000 0.307 162 M C -1.889 173.931 176.300 -0.801 0.000 1.091 162 M CA -0.860 54.117 55.300 -0.538 0.000 0.919 162 M CB 1.242 33.635 32.600 -0.344 0.000 1.662 162 M HN 0.935 nan 8.290 nan 0.000 0.440 163 H N 3.116 121.820 119.070 -0.610 0.000 2.742 163 H HA 0.302 4.905 4.556 0.079 0.000 0.302 163 H C -0.253 174.932 175.328 -0.237 0.000 1.069 163 H CA 0.762 56.547 56.048 -0.439 0.000 1.446 163 H CB 0.533 29.948 29.762 -0.577 0.000 1.462 163 H HN 0.717 nan 8.280 nan 0.000 0.499 164 H N 4.428 123.121 119.070 -0.630 0.000 2.426 164 H HA 0.144 4.750 4.556 0.084 0.000 0.286 164 H C 0.353 175.547 175.328 -0.224 0.000 0.990 164 H CA 0.562 56.459 56.048 -0.253 0.000 1.237 164 H CB 0.714 30.472 29.762 -0.007 0.000 1.466 164 H HN 0.578 nan 8.280 nan 0.000 0.525 165 M N -0.019 119.511 119.600 -0.115 0.000 2.578 165 M HA 0.378 4.908 4.480 0.084 0.000 0.276 165 M C -1.406 175.044 176.300 0.250 0.000 1.245 165 M CA -0.714 54.609 55.300 0.038 0.000 0.871 165 M CB 3.510 36.165 32.600 0.092 0.000 1.722 165 M HN -0.138 nan 8.290 nan 0.000 0.473 166 E N 1.910 122.263 120.200 0.255 0.000 2.283 166 E HA 0.577 4.978 4.350 0.084 0.000 0.278 166 E C -1.601 175.029 176.600 0.051 0.000 1.027 166 E CA -0.499 56.035 56.400 0.223 0.000 0.843 166 E CB 1.385 31.209 29.700 0.207 0.000 1.062 166 E HN 0.684 nan 8.360 nan 0.000 0.401 167 L N 5.214 126.414 121.223 -0.039 0.000 2.352 167 L HA 0.278 4.668 4.340 0.084 0.000 0.269 167 L C -1.631 175.204 176.870 -0.059 0.000 1.034 167 L CA -2.158 52.629 54.840 -0.089 0.000 0.806 167 L CB 1.178 43.123 42.059 -0.190 0.000 1.244 167 L HN 0.495 nan 8.230 nan 0.000 0.447 168 P HA -0.179 nan 4.420 nan 0.000 0.219 168 P C 0.999 178.284 177.300 -0.026 0.000 1.145 168 P CA 1.339 64.427 63.100 -0.021 0.000 0.813 168 P CB 0.015 31.710 31.700 -0.008 0.000 0.771 169 T N -5.901 108.628 114.554 -0.041 0.000 3.081 169 T HA 0.347 4.748 4.350 0.084 0.000 0.250 169 T C 1.552 176.212 174.700 -0.066 0.000 1.100 169 T CA 0.424 62.498 62.100 -0.043 0.000 1.038 169 T CB -0.347 68.498 68.868 -0.038 0.000 0.962 169 T HN 0.231 nan 8.240 nan 0.000 0.516 170 G N 1.291 110.037 108.800 -0.089 0.000 2.175 170 G HA2 -0.237 3.774 3.960 0.084 0.000 0.244 170 G HA3 -0.237 3.774 3.960 0.084 0.000 0.244 170 G C 0.186 174.894 174.900 -0.320 0.000 0.982 170 G CA 0.014 45.035 45.100 -0.132 0.000 0.641 170 G HN 1.188 nan 8.290 nan 0.000 0.527 171 V N -2.284 117.464 119.914 -0.276 0.000 3.170 171 V HA 0.869 5.040 4.120 0.084 0.000 0.309 171 V C 0.317 176.199 176.094 -0.354 0.000 1.071 171 V CA -1.098 61.013 62.300 -0.315 0.000 1.063 171 V CB 1.188 32.945 31.823 -0.110 0.000 1.123 171 V HN 0.333 nan 8.190 nan 0.000 0.464 172 H N 0.610 119.812 119.070 0.221 0.000 2.529 172 H HA 0.862 5.476 4.556 0.096 0.000 0.348 172 H C -0.011 175.546 175.328 0.381 0.000 1.152 172 H CA 0.199 56.489 56.048 0.403 0.000 1.202 172 H CB 1.831 31.962 29.762 0.613 0.000 1.562 172 H HN 1.164 nan 8.280 nan 0.000 0.515 173 A N 1.790 124.930 122.820 0.533 0.000 2.386 173 A HA 0.835 5.205 4.320 0.084 0.000 0.311 173 A C -0.186 177.765 177.584 0.612 0.000 1.068 173 A CA 0.018 52.362 52.037 0.511 0.000 0.743 173 A CB 1.495 20.587 19.000 0.153 0.000 1.258 173 A HN 0.872 nan 8.150 nan 0.000 0.429 174 G N -0.505 108.641 108.800 0.577 0.000 2.634 174 G HA2 0.733 4.743 3.960 0.084 0.000 0.309 174 G HA3 0.733 4.743 3.960 0.084 0.000 0.309 174 G C -0.489 174.165 174.900 -0.410 0.000 1.299 174 G CA 0.336 45.350 45.100 -0.143 0.000 0.798 174 G HN 1.545 nan 8.290 nan 0.000 0.490 175 T N -1.565 112.566 114.554 -0.706 0.000 2.930 175 T HA 0.631 5.031 4.350 0.084 0.000 0.290 175 T C -0.210 174.257 174.700 -0.388 0.000 1.052 175 T CA -0.024 61.666 62.100 -0.683 0.000 1.017 175 T CB 1.868 70.211 68.868 -0.876 0.000 1.137 175 T HN 0.795 nan 8.240 nan 0.000 0.511 176 D N 0.691 120.769 120.400 -0.537 0.000 2.380 176 D HA 0.058 4.748 4.640 0.084 0.000 0.254 176 D C 1.026 177.108 176.300 -0.363 0.000 1.288 176 D CA -0.903 52.902 54.000 -0.324 0.000 1.008 176 D CB 0.169 40.770 40.800 -0.331 0.000 1.099 176 D HN 0.295 nan 8.370 nan 0.000 0.537 177 L N -0.416 120.542 121.223 -0.440 0.000 2.627 177 L HA 0.077 4.467 4.340 0.084 0.000 0.233 177 L C 1.191 177.710 176.870 -0.586 0.000 1.144 177 L CA 0.844 55.197 54.840 -0.811 0.000 0.892 177 L CB -1.124 39.920 42.059 -1.692 0.000 1.039 177 L HN 0.506 nan 8.230 nan 0.000 0.442 178 E N -0.599 119.431 120.200 -0.284 0.000 2.481 178 E HA 0.165 4.566 4.350 0.084 0.000 0.198 178 E C 1.254 177.773 176.600 -0.135 0.000 1.027 178 E CA 0.453 56.783 56.400 -0.117 0.000 0.900 178 E CB 0.530 30.201 29.700 -0.048 0.000 0.993 178 E HN 0.449 nan 8.360 nan 0.000 0.482 179 G N 2.332 111.001 108.800 -0.218 0.000 2.143 179 G HA2 -0.292 3.718 3.960 0.084 0.000 0.249 179 G HA3 -0.292 3.718 3.960 0.084 0.000 0.249 179 G C 0.133 174.876 174.900 -0.262 0.000 0.981 179 G CA 0.115 45.081 45.100 -0.224 0.000 0.665 179 G HN 0.083 nan 8.290 nan 0.000 0.528 180 K N 0.162 120.398 120.400 -0.272 0.000 2.262 180 K HA 0.578 4.948 4.320 0.084 0.000 0.282 180 K C 0.398 176.793 176.600 -0.342 0.000 1.066 180 K CA -0.699 55.451 56.287 -0.229 0.000 0.901 180 K CB 0.145 32.528 32.500 -0.195 0.000 1.089 180 K HN 0.114 nan 8.250 nan 0.000 0.476 181 F N 2.903 122.699 119.950 -0.256 0.000 2.629 181 F HA -0.083 4.497 4.527 0.088 0.000 0.377 181 F C 0.347 176.040 175.800 -0.179 0.000 1.101 181 F CA 0.540 58.432 58.000 -0.180 0.000 1.301 181 F CB 0.230 39.193 39.000 -0.061 0.000 1.062 181 F HN 0.426 nan 8.300 nan 0.000 0.583 182 Y N 2.427 122.875 120.300 0.246 0.000 2.402 182 Y HA 0.442 5.039 4.550 0.079 0.000 0.333 182 Y C 0.829 176.921 175.900 0.319 0.000 1.076 182 Y CA 0.192 58.450 58.100 0.263 0.000 1.299 182 Y CB 0.363 39.038 38.460 0.358 0.000 1.197 182 Y HN 0.852 nan 8.280 nan 0.000 0.517 183 G N 4.191 113.043 108.800 0.087 0.000 2.712 183 G HA2 -0.159 3.851 3.960 0.084 0.000 0.683 183 G HA3 -0.159 3.851 3.960 0.084 0.000 0.683 183 G C -2.300 172.311 174.900 -0.482 0.000 1.320 183 G CA -0.868 44.054 45.100 -0.297 0.000 0.847 183 G HN 0.473 nan 8.290 nan 0.000 0.553 184 P HA 0.209 nan 4.420 nan 0.000 0.252 184 P C 0.269 177.246 177.300 -0.537 0.000 1.265 184 P CA 0.229 62.990 63.100 -0.565 0.000 0.775 184 P CB -0.233 31.186 31.700 -0.469 0.000 1.128 185 F N 1.101 120.945 119.950 -0.177 0.000 2.406 185 F HA 0.286 4.826 4.527 0.021 0.000 0.327 185 F C 1.240 176.507 175.800 -0.887 0.000 1.153 185 F CA -1.023 56.721 58.000 -0.426 0.000 1.218 185 F CB 0.249 39.060 39.000 -0.315 0.000 1.215 185 F HN -0.253 nan 8.300 nan 0.000 0.570 186 V N -1.524 118.031 119.914 -0.598 0.000 2.925 186 V HA 0.464 4.635 4.120 0.084 0.000 0.311 186 V C -0.972 174.915 176.094 -0.346 0.000 1.104 186 V CA -1.184 60.818 62.300 -0.497 0.000 0.954 186 V CB 1.895 33.621 31.823 -0.162 0.000 1.022 186 V HN 0.704 nan 8.190 nan 0.000 0.427 187 D N 2.803 123.172 120.400 -0.052 0.000 2.845 187 D HA 0.278 4.968 4.640 0.084 0.000 0.235 187 D C 0.275 176.714 176.300 0.232 0.000 1.158 187 D CA -0.223 53.912 54.000 0.226 0.000 0.990 187 D CB -0.253 40.851 40.800 0.506 0.000 1.094 187 D HN 0.866 nan 8.370 nan 0.000 0.486 188 R N -1.367 119.187 120.500 0.091 0.000 2.764 188 R HA 0.470 4.860 4.340 0.084 0.000 0.270 188 R C -0.867 175.439 176.300 0.010 0.000 1.014 188 R CA -1.131 55.003 56.100 0.055 0.000 0.904 188 R CB 0.572 30.899 30.300 0.044 0.000 1.236 188 R HN -0.160 nan 8.270 nan 0.000 0.466 189 Q N 2.112 121.910 119.800 -0.004 0.000 2.359 189 Q HA 0.170 4.561 4.340 0.084 0.000 0.249 189 Q C -0.672 175.325 176.000 -0.004 0.000 1.181 189 Q CA 0.439 56.237 55.803 -0.008 0.000 0.897 189 Q CB 0.362 29.092 28.738 -0.013 0.000 1.424 189 Q HN 0.760 nan 8.270 nan 0.000 0.478 190 T N -1.209 113.345 114.554 0.000 0.000 2.718 190 T HA 0.762 5.163 4.350 0.084 0.000 0.267 190 T C 0.413 175.120 174.700 0.011 0.000 0.957 190 T CA -0.321 61.782 62.100 0.005 0.000 1.025 190 T CB 0.926 69.797 68.868 0.006 0.000 1.355 190 T HN 0.282 nan 8.240 nan 0.000 0.572 191 A N 0.331 123.161 122.820 0.017 0.000 2.337 191 A HA 0.252 4.622 4.320 0.084 0.000 0.227 191 A C 1.083 178.691 177.584 0.040 0.000 1.259 191 A CA -0.424 51.626 52.037 0.022 0.000 0.870 191 A CB -1.070 17.940 19.000 0.018 0.000 0.927 191 A HN 0.798 nan 8.150 nan 0.000 0.497 192 Q N -0.122 119.712 119.800 0.056 0.000 2.315 192 Q HA 0.436 4.827 4.340 0.084 0.000 0.289 192 Q C -0.193 175.877 176.000 0.116 0.000 1.044 192 Q CA 0.603 56.475 55.803 0.115 0.000 0.920 192 Q CB 0.410 29.252 28.738 0.174 0.000 1.214 192 Q HN 0.389 nan 8.270 nan 0.000 0.392 193 A N 1.871 124.793 122.820 0.169 0.000 2.498 193 A HA 0.745 5.115 4.320 0.084 0.000 0.298 193 A C -0.891 176.838 177.584 0.243 0.000 1.075 193 A CA -0.463 51.651 52.037 0.129 0.000 0.714 193 A CB 1.598 20.647 19.000 0.082 0.000 1.299 193 A HN 1.013 nan 8.150 nan 0.000 0.407 194 A N 0.549 123.465 122.820 0.161 0.000 2.498 194 A HA 0.528 4.899 4.320 0.084 0.000 0.239 194 A C 0.955 178.659 177.584 0.200 0.000 1.068 194 A CA 0.510 52.692 52.037 0.242 0.000 0.766 194 A CB -0.307 18.761 19.000 0.114 0.000 1.003 194 A HN 1.994 nan 8.150 nan 0.000 0.497 195 G N 0.715 109.651 108.800 0.227 0.000 2.651 195 G HA2 0.442 4.452 3.960 0.084 0.000 0.260 195 G HA3 0.442 4.452 3.960 0.084 0.000 0.260 195 G C 0.547 175.505 174.900 0.095 0.000 1.216 195 G CA 0.305 45.487 45.100 0.136 0.000 0.913 195 G HN 1.327 nan 8.290 nan 0.000 0.535 196 T N -1.355 113.237 114.554 0.063 0.000 2.940 196 T HA 0.281 4.682 4.350 0.084 0.000 0.309 196 T C -0.279 174.440 174.700 0.032 0.000 1.056 196 T CA -0.303 61.820 62.100 0.040 0.000 1.137 196 T CB 1.426 70.312 68.868 0.029 0.000 0.976 196 T HN 0.404 nan 8.240 nan 0.000 0.547 197 D N 0.688 121.096 120.400 0.014 0.000 2.272 197 D HA 0.582 5.272 4.640 0.084 0.000 0.247 197 D C 0.106 176.394 176.300 -0.020 0.000 0.990 197 D CA -0.324 53.672 54.000 -0.007 0.000 0.931 197 D CB 1.788 42.576 40.800 -0.019 0.000 1.195 197 D HN 0.864 nan 8.370 nan 0.000 0.477 198 T N -1.573 112.956 114.554 -0.041 0.000 2.940 198 T HA 0.595 4.995 4.350 0.084 0.000 0.288 198 T C -0.068 174.552 174.700 -0.134 0.000 1.045 198 T CA -0.830 61.237 62.100 -0.055 0.000 1.018 198 T CB 1.106 69.961 68.868 -0.021 0.000 1.151 198 T HN 0.206 nan 8.240 nan 0.000 0.529 199 T N 1.615 116.023 114.554 -0.243 0.000 2.897 199 T HA 0.389 4.790 4.350 0.084 0.000 0.294 199 T C 0.442 174.917 174.700 -0.374 0.000 1.004 199 T CA -0.453 61.374 62.100 -0.454 0.000 1.106 199 T CB -0.025 68.249 68.868 -0.989 0.000 0.949 199 T HN 0.508 nan 8.240 nan 0.000 0.520 200 I N 3.703 124.103 120.570 -0.283 0.000 2.278 200 I HA 0.064 4.285 4.170 0.084 0.000 0.300 200 I C 1.730 177.773 176.117 -0.124 0.000 1.174 200 I CA -0.316 60.887 61.300 -0.162 0.000 1.347 200 I CB -0.409 37.516 38.000 -0.124 0.000 1.473 200 I HN 0.718 nan 8.210 nan 0.000 0.595 201 T N 3.968 118.501 114.554 -0.033 0.000 2.624 201 T HA -0.254 4.146 4.350 0.084 0.000 0.268 201 T C 1.875 176.645 174.700 0.117 0.000 1.041 201 T CA 1.472 63.681 62.100 0.182 0.000 1.159 201 T CB -0.167 68.932 68.868 0.385 0.000 0.863 201 T HN 0.509 nan 8.240 nan 0.000 0.434 202 L N 1.939 123.155 121.223 -0.011 0.000 2.021 202 L HA -0.191 4.199 4.340 0.084 0.000 0.215 202 L C 1.923 178.809 176.870 0.027 0.000 1.074 202 L CA 1.884 56.683 54.840 -0.068 0.000 0.760 202 L CB -0.815 41.054 42.059 -0.317 0.000 0.889 202 L HN 0.151 nan 8.230 nan 0.000 0.433 203 N N -1.086 117.623 118.700 0.015 0.000 2.216 203 N HA -0.091 4.699 4.740 0.084 0.000 0.183 203 N C 1.874 177.464 175.510 0.134 0.000 1.017 203 N CA 1.490 54.582 53.050 0.070 0.000 0.861 203 N CB -0.497 38.000 38.487 0.017 0.000 0.986 203 N HN 0.262 nan 8.380 nan 0.000 0.428 204 V N 1.669 121.644 119.914 0.102 0.000 2.287 204 V HA -0.185 3.985 4.120 0.084 0.000 0.248 204 V C 2.369 178.590 176.094 0.212 0.000 1.053 204 V CA 1.245 63.644 62.300 0.165 0.000 1.027 204 V CB -0.605 31.341 31.823 0.207 0.000 0.646 204 V HN 0.243 nan 8.190 nan 0.000 0.447 205 L N 0.006 121.328 121.223 0.165 0.000 2.012 205 L HA -0.221 4.169 4.340 0.084 0.000 0.210 205 L C 2.751 179.763 176.870 0.237 0.000 1.073 205 L CA 1.734 56.652 54.840 0.130 0.000 0.748 205 L CB -0.815 41.323 42.059 0.132 0.000 0.891 205 L HN 0.385 nan 8.230 nan 0.000 0.431 206 A N -0.787 122.193 122.820 0.267 0.000 1.908 206 A HA -0.292 4.078 4.320 0.084 0.000 0.218 206 A C 2.002 179.734 177.584 0.246 0.000 1.181 206 A CA 1.793 54.000 52.037 0.283 0.000 0.627 206 A CB -1.117 18.006 19.000 0.205 0.000 0.818 206 A HN 0.647 nan 8.150 nan 0.000 0.445 207 W N 0.483 121.795 121.300 0.020 0.000 2.388 207 W HA -0.071 4.642 4.660 0.089 0.000 0.294 207 W C 1.691 178.127 176.519 -0.138 0.000 1.212 207 W CA 1.597 58.889 57.345 -0.089 0.000 1.271 207 W CB -0.197 29.232 29.460 -0.051 0.000 1.126 207 W HN 0.252 nan 8.180 nan 0.000 0.535 208 L N -0.677 120.506 121.223 -0.067 0.000 2.141 208 L HA -0.244 4.146 4.340 0.084 0.000 0.209 208 L C 2.203 178.932 176.870 -0.235 0.000 1.094 208 L CA 1.138 55.766 54.840 -0.353 0.000 0.763 208 L CB -0.995 40.819 42.059 -0.408 0.000 0.908 208 L HN -0.007 nan 8.230 nan 0.000 0.437 209 Y N -0.114 120.145 120.300 -0.068 0.000 2.163 209 Y HA -0.222 4.378 4.550 0.083 0.000 0.288 209 Y C 2.663 178.490 175.900 -0.121 0.000 1.136 209 Y CA 1.157 59.221 58.100 -0.060 0.000 1.147 209 Y CB -0.763 37.677 38.460 -0.035 0.000 0.987 209 Y HN 0.116 nan 8.280 nan 0.000 0.509 210 A N 0.223 123.021 122.820 -0.038 0.000 1.892 210 A HA -0.257 4.113 4.320 0.084 0.000 0.218 210 A C 2.473 179.891 177.584 -0.277 0.000 1.188 210 A CA 2.292 54.217 52.037 -0.187 0.000 0.631 210 A CB -1.372 17.440 19.000 -0.313 0.000 0.822 210 A HN 0.434 nan 8.150 nan 0.000 0.447 211 A N -0.822 121.747 122.820 -0.418 0.000 1.883 211 A HA -0.026 4.344 4.320 0.084 0.000 0.217 211 A C 2.257 179.741 177.584 -0.166 0.000 1.186 211 A CA 1.898 53.711 52.037 -0.374 0.000 0.624 211 A CB -0.988 17.752 19.000 -0.435 0.000 0.822 211 A HN 0.444 nan 8.150 nan 0.000 0.444 212 V N 0.036 119.891 119.914 -0.099 0.000 2.358 212 V HA -0.247 3.923 4.120 0.084 0.000 0.246 212 V C 2.401 178.446 176.094 -0.082 0.000 1.047 212 V CA 1.940 64.164 62.300 -0.127 0.000 1.035 212 V CB -0.621 31.127 31.823 -0.125 0.000 0.658 212 V HN 0.570 nan 8.190 nan 0.000 0.452 213 I N 0.562 121.102 120.570 -0.050 0.000 2.286 213 I HA -0.244 3.976 4.170 0.084 0.000 0.248 213 I C 1.646 177.739 176.117 -0.040 0.000 1.115 213 I CA 1.759 63.039 61.300 -0.034 0.000 1.392 213 I CB -0.405 37.581 38.000 -0.024 0.000 1.065 213 I HN 0.388 nan 8.210 nan 0.000 0.418 214 N N 0.444 119.110 118.700 -0.057 0.000 2.434 214 N HA 0.113 4.903 4.740 0.084 0.000 0.196 214 N C 1.046 176.552 175.510 -0.006 0.000 1.183 214 N CA 0.708 53.749 53.050 -0.015 0.000 0.849 214 N CB 0.621 39.117 38.487 0.015 0.000 0.992 214 N HN 0.417 nan 8.380 nan 0.000 0.460 215 G N 0.300 109.076 108.800 -0.040 0.000 2.176 215 G HA2 -0.264 3.746 3.960 0.084 0.000 0.253 215 G HA3 -0.264 3.746 3.960 0.084 0.000 0.253 215 G C -0.369 174.506 174.900 -0.043 0.000 0.979 215 G CA -0.102 44.975 45.100 -0.037 0.000 0.641 215 G HN 0.382 nan 8.290 nan 0.000 0.530 216 D N 0.619 120.983 120.400 -0.060 0.000 2.428 216 D HA 0.521 5.211 4.640 0.084 0.000 0.221 216 D C 1.404 177.579 176.300 -0.208 0.000 1.123 216 D CA -0.482 53.502 54.000 -0.026 0.000 0.869 216 D CB 0.112 40.912 40.800 0.000 0.000 1.032 216 D HN 0.629 nan 8.370 nan 0.000 0.506 217 R N 3.585 123.859 120.500 -0.378 0.000 2.544 217 R HA 0.106 4.496 4.340 0.084 0.000 0.426 217 R C 1.232 176.979 176.300 -0.922 0.000 0.943 217 R CA -0.549 55.003 56.100 -0.914 0.000 1.162 217 R CB -0.677 29.313 30.300 -0.517 0.000 1.588 217 R HN 0.321 nan 8.270 nan 0.000 0.563 218 W N 1.313 122.332 121.300 -0.467 0.000 2.468 218 W HA -0.088 4.621 4.660 0.083 0.000 0.262 218 W C 0.397 176.804 176.519 -0.187 0.000 1.241 218 W CA 0.302 57.509 57.345 -0.231 0.000 1.232 218 W CB -0.645 28.774 29.460 -0.068 0.000 1.124 218 W HN 0.139 nan 8.180 nan 0.000 0.597 219 F N 0.444 119.890 119.950 -0.841 0.000 2.789 219 F HA 0.384 4.963 4.527 0.086 0.000 0.300 219 F C 1.065 176.639 175.800 -0.377 0.000 1.132 219 F CA -1.010 56.475 58.000 -0.858 0.000 1.404 219 F CB -1.413 36.794 39.000 -1.321 0.000 1.114 219 F HN -0.357 nan 8.300 nan 0.000 0.584 220 L N 2.766 123.660 121.223 -0.547 0.000 2.483 220 L HA 0.079 4.469 4.340 0.084 0.000 0.276 220 L C -0.027 176.779 176.870 -0.107 0.000 1.213 220 L CA 0.031 54.702 54.840 -0.281 0.000 0.843 220 L CB 0.221 42.061 42.059 -0.364 0.000 1.107 220 L HN 0.444 nan 8.230 nan 0.000 0.487 221 N N 0.772 119.448 118.700 -0.040 0.000 3.038 221 N HA 0.318 5.108 4.740 0.084 0.000 0.307 221 N C 0.085 175.579 175.510 -0.027 0.000 1.441 221 N CA -0.941 52.119 53.050 0.018 0.000 0.772 221 N CB 0.840 39.399 38.487 0.120 0.000 1.651 221 N HN 0.325 nan 8.380 nan 0.000 0.593 222 R N -1.133 119.332 120.500 -0.059 0.000 2.246 222 R HA 0.273 4.663 4.340 0.084 0.000 0.199 222 R C -0.495 175.507 176.300 -0.496 0.000 0.984 222 R CA 0.316 56.216 56.100 -0.332 0.000 1.015 222 R CB -0.195 29.776 30.300 -0.548 0.000 0.930 222 R HN 0.515 nan 8.270 nan 0.000 0.475 223 F N -1.211 118.736 119.950 -0.004 0.000 2.509 223 F HA 0.330 4.907 4.527 0.083 0.000 0.334 223 F C 0.850 176.652 175.800 0.003 0.000 1.060 223 F CA -0.448 57.555 58.000 0.004 0.000 0.997 223 F CB 1.584 40.590 39.000 0.011 0.000 1.271 223 F HN -0.321 nan 8.300 nan 0.000 0.488 224 T N -0.917 113.776 114.554 0.232 0.000 2.883 224 T HA 0.604 5.004 4.350 0.084 0.000 0.284 224 T C -1.067 173.712 174.700 0.132 0.000 1.041 224 T CA -0.334 61.844 62.100 0.129 0.000 1.007 224 T CB 1.752 70.669 68.868 0.081 0.000 1.220 224 T HN 0.712 nan 8.240 nan 0.000 0.552 225 T N 0.223 114.835 114.554 0.097 0.000 2.868 225 T HA 0.528 4.928 4.350 0.084 0.000 0.306 225 T C -0.628 174.127 174.700 0.092 0.000 1.224 225 T CA -0.403 61.760 62.100 0.104 0.000 1.012 225 T CB 1.574 70.528 68.868 0.143 0.000 1.221 225 T HN 0.591 nan 8.240 nan 0.000 0.499 226 T N 3.483 118.094 114.554 0.095 0.000 2.926 226 T HA 0.168 4.568 4.350 0.084 0.000 0.307 226 T C 1.520 176.298 174.700 0.130 0.000 1.059 226 T CA -0.312 61.842 62.100 0.091 0.000 1.122 226 T CB 0.649 69.562 68.868 0.076 0.000 0.972 226 T HN 0.541 nan 8.240 nan 0.000 0.545 227 L N 3.921 125.212 121.223 0.113 0.000 2.013 227 L HA -0.122 4.268 4.340 0.084 0.000 0.212 227 L C 2.179 179.165 176.870 0.192 0.000 1.073 227 L CA 1.951 56.881 54.840 0.151 0.000 0.753 227 L CB -1.002 41.120 42.059 0.105 0.000 0.890 227 L HN 0.698 nan 8.230 nan 0.000 0.432 228 N N -0.815 117.960 118.700 0.126 0.000 2.142 228 N HA -0.187 4.603 4.740 0.084 0.000 0.186 228 N C 1.526 177.092 175.510 0.093 0.000 1.023 228 N CA 1.441 54.551 53.050 0.101 0.000 0.852 228 N CB -0.142 38.385 38.487 0.066 0.000 0.998 228 N HN 0.361 nan 8.380 nan 0.000 0.424 229 D N -0.718 119.742 120.400 0.100 0.000 2.178 229 D HA -0.141 4.550 4.640 0.084 0.000 0.201 229 D C 1.479 177.837 176.300 0.096 0.000 0.980 229 D CA 0.560 54.609 54.000 0.082 0.000 0.842 229 D CB -0.347 40.501 40.800 0.080 0.000 0.948 229 D HN 0.314 nan 8.370 nan 0.000 0.472 230 F N 1.642 121.613 119.950 0.035 0.000 2.102 230 F HA -0.124 4.453 4.527 0.084 0.000 0.298 230 F C 1.835 177.663 175.800 0.047 0.000 1.105 230 F CA 1.480 59.502 58.000 0.036 0.000 1.239 230 F CB -0.503 38.523 39.000 0.044 0.000 0.991 230 F HN -0.090 nan 8.300 nan 0.000 0.474 231 N N 0.007 118.682 118.700 -0.042 0.000 2.166 231 N HA -0.187 4.603 4.740 0.084 0.000 0.186 231 N C 1.714 177.146 175.510 -0.129 0.000 1.019 231 N CA 0.937 53.927 53.050 -0.100 0.000 0.856 231 N CB -0.162 38.375 38.487 0.083 0.000 0.993 231 N HN 0.162 nan 8.380 nan 0.000 0.426 232 L N 0.781 121.960 121.223 -0.074 0.000 2.012 232 L HA -0.147 4.243 4.340 0.084 0.000 0.210 232 L C 2.147 178.960 176.870 -0.094 0.000 1.073 232 L CA 1.344 56.148 54.840 -0.060 0.000 0.748 232 L CB -0.985 41.059 42.059 -0.025 0.000 0.891 232 L HN 0.057 nan 8.230 nan 0.000 0.431 233 V N -0.588 119.244 119.914 -0.137 0.000 2.244 233 V HA -0.237 3.933 4.120 0.084 0.000 0.244 233 V C 2.690 178.717 176.094 -0.110 0.000 1.042 233 V CA 1.528 63.768 62.300 -0.101 0.000 1.006 233 V CB -1.085 30.676 31.823 -0.103 0.000 0.641 233 V HN 0.491 nan 8.190 nan 0.000 0.446 234 A N -0.349 122.226 122.820 -0.408 0.000 1.908 234 A HA -0.274 4.096 4.320 0.084 0.000 0.218 234 A C 2.212 179.767 177.584 -0.049 0.000 1.181 234 A CA 2.419 54.232 52.037 -0.373 0.000 0.627 234 A CB -0.575 17.972 19.000 -0.755 0.000 0.818 234 A HN 0.534 nan 8.150 nan 0.000 0.445 235 M N -0.850 118.712 119.600 -0.063 0.000 2.279 235 M HA -0.112 4.418 4.480 0.084 0.000 0.264 235 M C 1.841 178.123 176.300 -0.029 0.000 1.062 235 M CA 1.078 56.379 55.300 0.002 0.000 1.099 235 M CB -0.260 32.335 32.600 -0.009 0.000 1.394 235 M HN 0.197 nan 8.290 nan 0.000 0.426 236 K N -0.131 120.207 120.400 -0.104 0.000 2.211 236 K HA -0.111 4.259 4.320 0.084 0.000 0.203 236 K C 1.122 177.482 176.600 -0.400 0.000 1.050 236 K CA 1.403 57.537 56.287 -0.255 0.000 0.945 236 K CB -0.121 32.168 32.500 -0.351 0.000 0.732 236 K HN 0.450 nan 8.250 nan 0.000 0.451 237 Y N 0.122 120.403 120.300 -0.030 0.000 2.457 237 Y HA 0.034 4.634 4.550 0.083 0.000 0.263 237 Y C 0.498 176.498 175.900 0.167 0.000 1.164 237 Y CA -0.221 57.895 58.100 0.026 0.000 1.274 237 Y CB 0.128 38.534 38.460 -0.090 0.000 1.097 237 Y HN 0.160 nan 8.280 nan 0.000 0.523 238 N N -0.835 117.989 118.700 0.207 0.000 2.861 238 N HA -0.243 4.548 4.740 0.084 0.000 0.247 238 N C -1.462 174.177 175.510 0.216 0.000 1.117 238 N CA 0.198 53.344 53.050 0.160 0.000 0.703 238 N CB -1.854 36.690 38.487 0.095 0.000 1.052 238 N HN 0.217 nan 8.380 nan 0.000 0.555 239 Y N 0.703 121.030 120.300 0.045 0.000 2.334 239 Y HA 0.408 5.010 4.550 0.086 0.000 0.328 239 Y C 0.913 176.845 175.900 0.054 0.000 1.130 239 Y CA -0.829 57.302 58.100 0.052 0.000 1.163 239 Y CB 1.046 39.541 38.460 0.059 0.000 1.207 239 Y HN 0.124 nan 8.280 nan 0.000 0.471 240 E N 6.080 126.367 120.200 0.145 0.000 2.465 240 E HA 0.063 4.464 4.350 0.084 0.000 0.260 240 E C -2.503 174.227 176.600 0.217 0.000 0.980 240 E CA -1.637 54.848 56.400 0.142 0.000 0.927 240 E CB 0.244 30.009 29.700 0.107 0.000 0.934 240 E HN 0.170 nan 8.360 nan 0.000 0.459 241 P HA -0.094 nan 4.420 nan 0.000 0.262 241 P C -0.608 176.858 177.300 0.276 0.000 1.182 241 P CA -0.000 63.214 63.100 0.190 0.000 0.761 241 P CB 0.404 32.177 31.700 0.121 0.000 0.795 242 L N 4.578 126.016 121.223 0.359 0.000 2.331 242 L HA 0.310 4.700 4.340 0.084 0.000 0.278 242 L C 0.792 177.771 176.870 0.181 0.000 1.106 242 L CA 0.438 55.511 54.840 0.388 0.000 0.824 242 L CB 0.614 42.917 42.059 0.406 0.000 1.142 242 L HN 0.479 nan 8.230 nan 0.000 0.443 243 T N 0.699 115.242 114.554 -0.019 0.000 2.936 243 T HA 0.290 4.690 4.350 0.084 0.000 0.282 243 T C 0.735 175.406 174.700 -0.048 0.000 1.003 243 T CA -0.650 61.366 62.100 -0.140 0.000 1.005 243 T CB 1.153 69.797 68.868 -0.372 0.000 1.097 243 T HN 0.607 nan 8.240 nan 0.000 0.532 244 Q N 0.346 120.129 119.800 -0.028 0.000 2.124 244 Q HA -0.130 4.260 4.340 0.084 0.000 0.202 244 Q C 1.701 177.706 176.000 0.008 0.000 0.977 244 Q CA 1.895 57.702 55.803 0.006 0.000 0.850 244 Q CB -0.533 28.209 28.738 0.007 0.000 0.901 244 Q HN 0.878 nan 8.270 nan 0.000 0.429 245 D N -0.069 120.311 120.400 -0.033 0.000 2.092 245 D HA -0.192 4.498 4.640 0.084 0.000 0.193 245 D C 1.715 178.082 176.300 0.111 0.000 0.994 245 D CA 1.277 55.280 54.000 0.006 0.000 0.828 245 D CB 0.083 40.866 40.800 -0.029 0.000 0.963 245 D HN 0.266 nan 8.370 nan 0.000 0.450 246 H N -0.439 118.662 119.070 0.052 0.000 2.319 246 H HA -0.088 4.517 4.556 0.082 0.000 0.297 246 H C 2.426 177.781 175.328 0.044 0.000 1.097 246 H CA 1.148 57.230 56.048 0.056 0.000 1.285 246 H CB -0.906 28.900 29.762 0.073 0.000 1.368 246 H HN 0.100 nan 8.280 nan 0.000 0.495 247 V N 1.372 121.384 119.914 0.162 0.000 2.282 247 V HA -0.261 3.909 4.120 0.084 0.000 0.249 247 V C 2.048 178.180 176.094 0.062 0.000 1.057 247 V CA 2.227 64.580 62.300 0.087 0.000 1.032 247 V CB -0.364 31.492 31.823 0.056 0.000 0.645 247 V HN 0.385 nan 8.190 nan 0.000 0.447 248 D N -0.183 120.253 120.400 0.061 0.000 2.117 248 D HA -0.089 4.601 4.640 0.084 0.000 0.198 248 D C 2.051 178.376 176.300 0.042 0.000 0.982 248 D CA 1.206 55.231 54.000 0.041 0.000 0.828 248 D CB -0.266 40.556 40.800 0.038 0.000 0.967 248 D HN 0.415 nan 8.370 nan 0.000 0.464 249 I N 0.515 121.129 120.570 0.074 0.000 2.315 249 I HA -0.239 3.981 4.170 0.084 0.000 0.251 249 I C 2.053 178.189 176.117 0.030 0.000 1.125 249 I CA 0.817 62.157 61.300 0.067 0.000 1.392 249 I CB -0.077 37.983 38.000 0.101 0.000 1.065 249 I HN -0.035 nan 8.210 nan 0.000 0.424 250 L N 0.101 121.333 121.223 0.015 0.000 2.591 250 L HA 0.094 4.484 4.340 0.084 0.000 0.228 250 L C 2.462 179.240 176.870 -0.153 0.000 1.133 250 L CA 0.301 55.102 54.840 -0.066 0.000 0.880 250 L CB -0.680 41.369 42.059 -0.015 0.000 1.033 250 L HN 0.260 nan 8.230 nan 0.000 0.450 251 G N 1.853 110.608 108.800 -0.076 0.000 2.681 251 G HA2 -0.284 3.726 3.960 0.084 0.000 0.220 251 G HA3 -0.284 3.726 3.960 0.084 0.000 0.220 251 G C -0.633 174.202 174.900 -0.108 0.000 1.210 251 G CA 1.093 46.148 45.100 -0.075 0.000 0.783 251 G HN 0.302 nan 8.290 nan 0.000 0.609 252 P HA -0.055 nan 4.420 nan 0.000 0.216 252 P C 2.090 179.299 177.300 -0.152 0.000 1.153 252 P CA 0.831 63.880 63.100 -0.084 0.000 0.858 252 P CB -0.155 31.524 31.700 -0.035 0.000 0.789 253 L N -1.247 119.817 121.223 -0.264 0.000 2.072 253 L HA -0.123 4.267 4.340 0.084 0.000 0.205 253 L C 2.625 179.164 176.870 -0.551 0.000 1.079 253 L CA 1.566 56.155 54.840 -0.419 0.000 0.752 253 L CB -1.097 40.603 42.059 -0.599 0.000 0.906 253 L HN 0.036 nan 8.230 nan 0.000 0.436 254 S N -0.161 115.171 115.700 -0.614 0.000 2.370 254 S HA -0.212 4.308 4.470 0.084 0.000 0.226 254 S C 2.078 176.619 174.600 -0.097 0.000 1.033 254 S CA 1.392 59.416 58.200 -0.294 0.000 1.011 254 S CB -0.077 63.028 63.200 -0.160 0.000 0.852 254 S HN 0.438 nan 8.310 nan 0.000 0.457 255 A N 0.588 123.347 122.820 -0.101 0.000 1.929 255 A HA -0.025 4.346 4.320 0.084 0.000 0.216 255 A C 2.132 179.690 177.584 -0.043 0.000 1.176 255 A CA 1.466 53.472 52.037 -0.051 0.000 0.628 255 A CB -0.830 18.144 19.000 -0.043 0.000 0.816 255 A HN 0.722 nan 8.150 nan 0.000 0.444 256 Q N -0.048 119.715 119.800 -0.061 0.000 2.096 256 Q HA -0.186 4.204 4.340 0.084 0.000 0.204 256 Q C 1.928 177.921 176.000 -0.013 0.000 0.982 256 Q CA 2.404 58.184 55.803 -0.039 0.000 0.850 256 Q CB -0.200 28.509 28.738 -0.049 0.000 0.901 256 Q HN 0.733 nan 8.270 nan 0.000 0.422 257 T N -4.810 109.751 114.554 0.012 0.000 3.044 257 T HA 0.291 4.691 4.350 0.084 0.000 0.250 257 T C 1.283 176.006 174.700 0.038 0.000 1.081 257 T CA 0.518 62.648 62.100 0.051 0.000 1.040 257 T CB 0.541 69.504 68.868 0.158 0.000 0.962 257 T HN 0.518 nan 8.240 nan 0.000 0.506 258 G N 1.622 110.439 108.800 0.029 0.000 2.162 258 G HA2 -0.224 3.786 3.960 0.084 0.000 0.260 258 G HA3 -0.224 3.786 3.960 0.084 0.000 0.260 258 G C -0.009 174.912 174.900 0.036 0.000 0.976 258 G CA 0.215 45.326 45.100 0.018 0.000 0.655 258 G HN 0.665 nan 8.290 nan 0.000 0.533 259 I N 1.660 122.286 120.570 0.094 0.000 2.307 259 I HA 0.575 4.795 4.170 0.084 0.000 0.289 259 I C 1.002 177.218 176.117 0.164 0.000 1.021 259 I CA -0.406 60.962 61.300 0.113 0.000 1.224 259 I CB 1.449 39.515 38.000 0.109 0.000 1.376 259 I HN 0.284 nan 8.210 nan 0.000 0.470 260 A N 5.591 128.463 122.820 0.086 0.000 2.483 260 A HA 0.182 4.552 4.320 0.084 0.000 0.238 260 A C 1.362 179.017 177.584 0.118 0.000 1.070 260 A CA -0.303 51.781 52.037 0.079 0.000 0.770 260 A CB 0.454 19.477 19.000 0.038 0.000 1.008 260 A HN 0.648 nan 8.150 nan 0.000 0.497 261 V N 2.559 122.545 119.914 0.120 0.000 2.392 261 V HA -0.263 3.907 4.120 0.084 0.000 0.249 261 V C 2.271 178.370 176.094 0.009 0.000 1.059 261 V CA 2.322 64.698 62.300 0.126 0.000 1.051 261 V CB -0.891 30.983 31.823 0.085 0.000 0.658 261 V HN 0.789 nan 8.190 nan 0.000 0.455 262 L N -0.445 120.776 121.223 -0.004 0.000 2.313 262 L HA -0.079 4.311 4.340 0.084 0.000 0.214 262 L C 2.167 179.026 176.870 -0.018 0.000 1.119 262 L CA 0.863 55.683 54.840 -0.034 0.000 0.809 262 L CB -0.572 41.489 42.059 0.003 0.000 0.933 262 L HN 0.327 nan 8.230 nan 0.000 0.449 263 D N -0.172 120.229 120.400 0.000 0.000 2.117 263 D HA -0.194 4.496 4.640 0.084 0.000 0.198 263 D C 2.052 178.332 176.300 -0.033 0.000 0.982 263 D CA 1.112 55.112 54.000 -0.001 0.000 0.828 263 D CB -0.045 40.753 40.800 -0.003 0.000 0.967 263 D HN 0.117 nan 8.370 nan 0.000 0.464 264 M N 0.307 119.867 119.600 -0.066 0.000 2.159 264 M HA -0.117 4.414 4.480 0.084 0.000 0.263 264 M C 1.919 178.130 176.300 -0.148 0.000 1.063 264 M CA 1.178 56.390 55.300 -0.146 0.000 1.110 264 M CB -0.390 32.034 32.600 -0.293 0.000 1.374 264 M HN 0.037 nan 8.290 nan 0.000 0.411 265 C N -0.337 118.840 119.300 -0.204 0.000 2.425 265 C HA -0.068 4.442 4.460 0.084 0.000 0.277 265 C C 2.862 177.820 174.990 -0.054 0.000 1.280 265 C CA 0.887 59.675 59.018 -0.384 0.000 1.744 265 C CB -1.803 25.502 27.740 -0.725 0.000 1.989 265 C HN 0.706 nan 8.230 nan 0.000 0.491 266 A N 0.567 123.391 122.820 0.007 0.000 1.902 266 A HA 0.028 4.398 4.320 0.084 0.000 0.217 266 A C 2.362 179.985 177.584 0.065 0.000 1.181 266 A CA 2.130 54.216 52.037 0.082 0.000 0.623 266 A CB -0.850 18.209 19.000 0.097 0.000 0.818 266 A HN 0.579 nan 8.150 nan 0.000 0.443 267 A N -0.427 122.409 122.820 0.028 0.000 1.902 267 A HA -0.041 4.329 4.320 0.084 0.000 0.217 267 A C 2.213 179.789 177.584 -0.014 0.000 1.181 267 A CA 1.433 53.485 52.037 0.025 0.000 0.623 267 A CB -0.606 18.429 19.000 0.058 0.000 0.818 267 A HN 0.507 nan 8.150 nan 0.000 0.443 268 L N -0.558 120.649 121.223 -0.027 0.000 1.989 268 L HA -0.244 4.147 4.340 0.084 0.000 0.211 268 L C 2.629 179.487 176.870 -0.019 0.000 1.071 268 L CA 2.436 57.260 54.840 -0.028 0.000 0.749 268 L CB -0.438 41.660 42.059 0.064 0.000 0.890 268 L HN 0.554 nan 8.230 nan 0.000 0.431 269 K N 0.153 120.617 120.400 0.107 0.000 2.077 269 K HA -0.329 4.042 4.320 0.084 0.000 0.213 269 K C 1.972 178.535 176.600 -0.062 0.000 1.051 269 K CA 2.429 58.733 56.287 0.029 0.000 0.929 269 K CB -0.206 32.379 32.500 0.142 0.000 0.715 269 K HN 0.357 nan 8.250 nan 0.000 0.451 270 E N 0.136 120.326 120.200 -0.016 0.000 2.106 270 E HA -0.171 4.229 4.350 0.084 0.000 0.192 270 E C 2.059 178.635 176.600 -0.041 0.000 0.984 270 E CA 1.055 57.447 56.400 -0.013 0.000 0.806 270 E CB -0.036 29.684 29.700 0.034 0.000 0.750 270 E HN 0.348 nan 8.360 nan 0.000 0.458 271 L N 0.388 121.570 121.223 -0.069 0.000 2.046 271 L HA -0.219 4.171 4.340 0.084 0.000 0.208 271 L C 2.478 179.246 176.870 -0.171 0.000 1.077 271 L CA 0.980 55.772 54.840 -0.080 0.000 0.747 271 L CB -0.316 41.671 42.059 -0.119 0.000 0.896 271 L HN 0.257 nan 8.230 nan 0.000 0.432 272 L N -1.080 119.940 121.223 -0.338 0.000 2.027 272 L HA -0.226 4.164 4.340 0.084 0.000 0.206 272 L C 2.653 179.104 176.870 -0.699 0.000 1.074 272 L CA 1.282 55.706 54.840 -0.695 0.000 0.745 272 L CB -0.521 40.881 42.059 -1.095 0.000 0.898 272 L HN 0.297 nan 8.230 nan 0.000 0.433 273 Q N -0.149 119.415 119.800 -0.394 0.000 2.079 273 Q HA -0.133 4.257 4.340 0.084 0.000 0.200 273 Q C 1.483 177.461 176.000 -0.036 0.000 0.974 273 Q CA 1.388 57.122 55.803 -0.115 0.000 0.840 273 Q CB 0.025 28.750 28.738 -0.022 0.000 0.898 273 Q HN 0.524 nan 8.270 nan 0.000 0.430 274 N N -1.137 117.540 118.700 -0.039 0.000 2.250 274 N HA 0.154 4.944 4.740 0.084 0.000 0.190 274 N C 0.460 175.987 175.510 0.029 0.000 1.116 274 N CA 0.924 53.983 53.050 0.015 0.000 0.881 274 N CB 1.402 39.913 38.487 0.040 0.000 1.006 274 N HN 0.228 nan 8.380 nan 0.000 0.491 275 G N 1.364 110.170 108.800 0.009 0.000 2.760 275 G HA2 -0.293 3.717 3.960 0.084 0.000 0.246 275 G HA3 -0.293 3.717 3.960 0.084 0.000 0.246 275 G C 0.564 175.539 174.900 0.125 0.000 1.359 275 G CA 0.062 45.188 45.100 0.043 0.000 0.861 275 G HN 0.086 nan 8.290 nan 0.000 0.541 276 M N 0.176 119.867 119.600 0.151 0.000 2.349 276 M HA 0.172 4.703 4.480 0.084 0.000 0.266 276 M C 1.298 177.653 176.300 0.091 0.000 1.076 276 M CA 1.485 56.934 55.300 0.248 0.000 1.126 276 M CB -0.433 32.297 32.600 0.216 0.000 1.392 276 M HN 0.746 nan 8.290 nan 0.000 0.440 277 N N 0.169 118.894 118.700 0.042 0.000 2.746 277 N HA -0.178 4.612 4.740 0.084 0.000 0.250 277 N C 0.558 176.030 175.510 -0.064 0.000 1.055 277 N CA 0.074 53.114 53.050 -0.017 0.000 0.699 277 N CB -1.188 37.281 38.487 -0.030 0.000 0.919 277 N HN 0.650 nan 8.380 nan 0.000 0.548 278 G N -1.144 107.637 108.800 -0.032 0.000 2.245 278 G HA2 -0.396 3.614 3.960 0.084 0.000 0.264 278 G HA3 -0.396 3.614 3.960 0.084 0.000 0.264 278 G C 0.437 175.299 174.900 -0.063 0.000 0.985 278 G CA 0.783 45.859 45.100 -0.040 0.000 0.625 278 G HN 0.476 nan 8.290 nan 0.000 0.536 279 R N 0.667 121.093 120.500 -0.125 0.000 2.652 279 R HA 0.539 4.929 4.340 0.084 0.000 0.271 279 R C 0.653 176.969 176.300 0.027 0.000 1.129 279 R CA 0.661 56.646 56.100 -0.192 0.000 1.200 279 R CB 0.324 30.234 30.300 -0.650 0.000 1.146 279 R HN 0.492 nan 8.270 nan 0.000 0.581 280 T N -1.911 112.697 114.554 0.090 0.000 2.887 280 T HA 0.631 5.031 4.350 0.084 0.000 0.288 280 T C 0.048 174.977 174.700 0.381 0.000 1.021 280 T CA -0.811 61.418 62.100 0.215 0.000 1.000 280 T CB 1.136 70.093 68.868 0.149 0.000 1.034 280 T HN 0.357 nan 8.240 nan 0.000 0.467 281 I N 2.796 123.562 120.570 0.328 0.000 2.406 281 I HA 0.346 4.566 4.170 0.084 0.000 0.290 281 I C 0.260 176.327 176.117 -0.083 0.000 0.999 281 I CA -1.096 60.278 61.300 0.123 0.000 1.124 281 I CB 1.526 39.435 38.000 -0.152 0.000 1.289 281 I HN 0.773 nan 8.210 nan 0.000 0.441 282 L N 6.763 127.796 121.223 -0.316 0.000 3.781 282 L HA -0.293 4.098 4.340 0.084 0.000 0.426 282 L C 1.203 177.876 176.870 -0.329 0.000 1.197 282 L CA 0.792 55.234 54.840 -0.664 0.000 0.907 282 L CB -1.736 39.790 42.059 -0.889 0.000 1.812 282 L HN 1.164 nan 8.230 nan 0.000 0.956 283 G N -0.917 107.888 108.800 0.008 0.000 2.168 283 G HA2 -0.332 3.679 3.960 0.084 0.000 0.257 283 G HA3 -0.332 3.679 3.960 0.084 0.000 0.257 283 G C 0.232 175.239 174.900 0.179 0.000 0.997 283 G CA 0.621 45.824 45.100 0.171 0.000 0.708 283 G HN 0.643 nan 8.290 nan 0.000 0.520 284 S N -0.712 115.120 115.700 0.220 0.000 2.475 284 S HA 0.640 5.161 4.470 0.084 0.000 0.298 284 S C 1.555 176.277 174.600 0.204 0.000 1.119 284 S CA 0.696 59.030 58.200 0.224 0.000 1.085 284 S CB 1.265 64.645 63.200 0.300 0.000 1.028 284 S HN 0.879 nan 8.310 nan 0.000 0.489 285 T N 2.003 116.633 114.554 0.127 0.000 3.100 285 T HA 0.215 4.616 4.350 0.084 0.000 0.253 285 T C 0.747 175.502 174.700 0.092 0.000 1.118 285 T CA 0.263 62.427 62.100 0.107 0.000 1.058 285 T CB -0.853 68.054 68.868 0.065 0.000 0.953 285 T HN 0.665 nan 8.240 nan 0.000 0.515 286 I N -2.032 118.572 120.570 0.058 0.000 2.957 286 I HA 0.608 4.828 4.170 0.084 0.000 0.310 286 I C -0.862 175.196 176.117 -0.098 0.000 1.063 286 I CA -2.004 59.291 61.300 -0.009 0.000 1.033 286 I CB 1.740 39.705 38.000 -0.058 0.000 1.230 286 I HN -0.196 nan 8.210 nan 0.000 0.447 287 L N 2.645 123.801 121.223 -0.111 0.000 2.315 287 L HA 0.347 4.737 4.340 0.084 0.000 0.283 287 L C 0.098 176.649 176.870 -0.532 0.000 1.089 287 L CA -0.079 54.626 54.840 -0.224 0.000 0.833 287 L CB 0.350 42.430 42.059 0.035 0.000 1.170 287 L HN 0.642 nan 8.230 nan 0.000 0.442 288 E N 2.945 122.386 120.200 -1.266 0.000 2.338 288 E HA 0.024 4.424 4.350 0.084 0.000 0.272 288 E C 0.050 176.330 176.600 -0.533 0.000 1.029 288 E CA -0.208 55.579 56.400 -1.021 0.000 0.872 288 E CB 0.941 29.699 29.700 -1.570 0.000 1.015 288 E HN 0.573 nan 8.360 nan 0.000 0.417 289 D N 2.814 123.012 120.400 -0.335 0.000 2.503 289 D HA 0.003 4.693 4.640 0.084 0.000 0.218 289 D C -0.171 176.022 176.300 -0.179 0.000 1.183 289 D CA 0.031 53.907 54.000 -0.207 0.000 0.827 289 D CB 0.088 40.754 40.800 -0.223 0.000 1.034 289 D HN 0.535 nan 8.370 nan 0.000 0.510 290 E N -0.000 120.048 120.200 -0.253 0.000 2.437 290 E HA 0.178 4.579 4.350 0.084 0.000 0.195 290 E C -0.730 175.608 176.600 -0.437 0.000 1.029 290 E CA -0.269 55.934 56.400 -0.329 0.000 0.948 290 E CB 0.267 29.735 29.700 -0.386 0.000 1.082 290 E HN 0.202 nan 8.360 nan 0.000 0.456 291 F N 1.199 121.108 119.950 -0.067 0.000 2.427 291 F HA 0.148 4.727 4.527 0.086 0.000 0.348 291 F C 0.983 176.807 175.800 0.041 0.000 1.125 291 F CA -1.013 56.993 58.000 0.010 0.000 0.989 291 F CB 1.441 40.498 39.000 0.095 0.000 1.165 291 F HN -0.186 nan 8.300 nan 0.000 0.442 292 T N 0.645 115.328 114.554 0.215 0.000 2.828 292 T HA 0.213 4.613 4.350 0.084 0.000 0.290 292 T C -1.916 172.907 174.700 0.206 0.000 1.019 292 T CA -1.695 60.515 62.100 0.182 0.000 1.031 292 T CB 1.281 70.257 68.868 0.181 0.000 1.001 292 T HN 0.239 nan 8.240 nan 0.000 0.531 293 P HA -0.136 nan 4.420 nan 0.000 0.218 293 P C 1.166 178.577 177.300 0.185 0.000 1.154 293 P CA 0.988 64.175 63.100 0.146 0.000 0.872 293 P CB -0.148 31.620 31.700 0.114 0.000 0.790 294 F N 0.636 120.629 119.950 0.072 0.000 2.186 294 F HA -0.163 4.414 4.527 0.083 0.000 0.299 294 F C 1.708 177.568 175.800 0.101 0.000 1.090 294 F CA 1.585 59.633 58.000 0.080 0.000 1.307 294 F CB -0.687 38.367 39.000 0.090 0.000 1.019 294 F HN -0.153 nan 8.300 nan 0.000 0.489 295 D N -0.172 120.326 120.400 0.163 0.000 2.123 295 D HA -0.164 4.526 4.640 0.084 0.000 0.196 295 D C 2.544 178.864 176.300 0.033 0.000 0.992 295 D CA 1.537 55.600 54.000 0.105 0.000 0.833 295 D CB -0.598 40.358 40.800 0.261 0.000 0.954 295 D HN 0.224 nan 8.370 nan 0.000 0.455 296 V N 0.561 120.504 119.914 0.049 0.000 2.307 296 V HA -0.173 3.997 4.120 0.084 0.000 0.245 296 V C 2.665 178.719 176.094 -0.067 0.000 1.045 296 V CA 0.895 63.187 62.300 -0.013 0.000 1.024 296 V CB -0.389 31.445 31.823 0.019 0.000 0.651 296 V HN 0.048 nan 8.190 nan 0.000 0.449 297 V N -0.150 119.710 119.914 -0.090 0.000 2.392 297 V HA -0.262 3.909 4.120 0.084 0.000 0.249 297 V C 2.597 178.565 176.094 -0.210 0.000 1.059 297 V CA 2.193 64.411 62.300 -0.136 0.000 1.051 297 V CB -0.749 30.999 31.823 -0.124 0.000 0.658 297 V HN 0.451 nan 8.190 nan 0.000 0.455 298 R N -0.805 119.506 120.500 -0.316 0.000 2.075 298 R HA -0.135 4.256 4.340 0.084 0.000 0.232 298 R C 2.270 178.490 176.300 -0.134 0.000 1.126 298 R CA 1.561 57.483 56.100 -0.297 0.000 0.963 298 R CB 0.010 30.096 30.300 -0.356 0.000 0.858 298 R HN 0.612 nan 8.270 nan 0.000 0.435 299 Q N -0.680 119.063 119.800 -0.095 0.000 1.868 299 Q HA -0.092 4.298 4.340 0.084 0.000 0.233 299 Q C 2.475 178.448 176.000 -0.044 0.000 0.967 299 Q CA 1.319 57.092 55.803 -0.049 0.000 0.863 299 Q CB -0.197 28.529 28.738 -0.020 0.000 0.907 299 Q HN 0.467 nan 8.270 nan 0.000 0.442 300 C N -0.155 119.118 119.300 -0.045 0.000 3.440 300 C HA 0.044 4.554 4.460 0.084 0.000 0.294 300 C C 2.008 176.975 174.990 -0.038 0.000 1.261 300 C CA -0.144 58.854 59.018 -0.034 0.000 1.783 300 C CB -1.282 26.435 27.740 -0.037 0.000 2.126 300 C HN 0.514 nan 8.230 nan 0.000 0.460 301 S N 0.000 115.673 115.700 -0.045 0.000 2.498 301 S HA 0.000 4.520 4.470 0.084 0.000 0.327 301 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 301 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517