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 1tqb_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI SCKASGYTFT NYGMNLVKQA PGKGFEWMGW DATA SEQUENCE ITFTGEPTYA DDFKGRFVFS LDTSASTAYL QLKNEDTATY FFTRGTXXXX DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 2 I N 3.533 124.049 120.570 -0.091 0.000 2.436 2 I HA 0.136 4.306 4.170 0.000 0.000 0.289 2 I C 0.258 176.312 176.117 -0.104 0.000 1.083 2 I CA 0.496 61.692 61.300 -0.174 0.000 1.372 2 I CB 0.522 38.133 38.000 -0.649 0.000 1.408 2 I HN 0.257 nan 8.210 nan 0.000 0.516 3 Q N 6.979 126.786 119.800 0.012 0.000 2.377 3 Q HA 0.710 5.050 4.340 0.000 0.000 0.279 3 Q C -1.844 174.209 176.000 0.088 0.000 1.049 3 Q CA -1.042 54.798 55.803 0.060 0.000 0.825 3 Q CB 2.401 31.165 28.738 0.044 0.000 1.401 3 Q HN 0.515 nan 8.270 nan 0.000 0.404 4 L N 1.986 123.277 121.223 0.113 0.000 2.343 4 L HA 0.632 4.972 4.340 0.000 0.000 0.278 4 L C -1.004 175.901 176.870 0.057 0.000 0.996 4 L CA -1.153 53.742 54.840 0.092 0.000 0.831 4 L CB 1.981 44.134 42.059 0.156 0.000 1.232 4 L HN 0.478 nan 8.230 nan 0.000 0.413 5 V N 3.525 123.428 119.914 -0.018 0.000 2.350 5 V HA 0.310 4.430 4.120 0.000 0.000 0.285 5 V C 0.006 176.050 176.094 -0.084 0.000 1.014 5 V CA -0.487 61.797 62.300 -0.026 0.000 0.831 5 V CB 1.579 33.381 31.823 -0.035 0.000 1.000 5 V HN 0.758 nan 8.190 nan 0.000 0.433 6 Q N 2.057 121.832 119.800 -0.042 0.000 2.260 6 Q HA 0.487 4.827 4.340 0.000 0.000 0.238 6 Q C 0.486 176.462 176.000 -0.040 0.000 0.948 6 Q CA -0.478 55.285 55.803 -0.066 0.000 0.895 6 Q CB 1.451 30.218 28.738 0.049 0.000 1.218 6 Q HN 0.866 nan 8.270 nan 0.000 0.470 7 S N -0.075 115.602 115.700 -0.039 0.000 2.589 7 S HA 0.341 4.811 4.470 0.000 0.000 0.265 7 S C 0.541 175.143 174.600 0.004 0.000 1.342 7 S CA -0.590 57.601 58.200 -0.015 0.000 1.005 7 S CB 0.464 63.666 63.200 0.003 0.000 0.909 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N 0.278 109.076 108.800 -0.003 0.000 2.653 8 G HA2 0.477 4.437 3.960 0.000 0.000 0.265 8 G HA3 0.477 4.437 3.960 0.000 0.000 0.265 8 G C -2.717 172.181 174.900 -0.004 0.000 1.237 8 G CA -1.560 43.536 45.100 -0.007 0.000 0.946 8 G HN 0.582 nan 8.290 nan 0.000 0.522 9 P HA 0.099 nan 4.420 nan 0.000 0.266 9 P C -0.526 176.760 177.300 -0.023 0.000 1.186 9 P CA 0.539 63.627 63.100 -0.020 0.000 0.767 9 P CB 0.505 32.180 31.700 -0.042 0.000 0.820 10 E N 1.362 121.555 120.200 -0.013 0.000 2.292 10 E HA 0.453 4.803 4.350 0.000 0.000 0.272 10 E C -1.274 175.314 176.600 -0.021 0.000 0.881 10 E CA -0.819 55.574 56.400 -0.012 0.000 0.754 10 E CB 2.439 32.146 29.700 0.012 0.000 1.201 10 E HN 0.190 nan 8.360 nan 0.000 0.425 11 L N 2.483 123.686 121.223 -0.032 0.000 2.349 11 L HA 0.497 4.837 4.340 0.000 0.000 0.278 11 L C -1.251 175.621 176.870 0.003 0.000 0.996 11 L CA -0.230 54.592 54.840 -0.031 0.000 0.825 11 L CB 0.866 42.886 42.059 -0.067 0.000 1.243 11 L HN 0.268 nan 8.230 nan 0.000 0.412 12 K N 3.536 123.953 120.400 0.028 0.000 2.482 12 K HA 0.518 4.838 4.320 0.000 0.000 0.257 12 K C -1.047 175.585 176.600 0.054 0.000 0.969 12 K CA -1.056 55.251 56.287 0.033 0.000 0.842 12 K CB 2.280 34.793 32.500 0.022 0.000 1.359 12 K HN 0.389 nan 8.250 nan 0.000 0.441 13 K N 1.403 121.830 120.400 0.044 0.000 2.098 13 K HA 0.367 4.687 4.320 0.000 0.000 0.261 13 K C -2.523 174.100 176.600 0.038 0.000 0.987 13 K CA -1.861 54.456 56.287 0.050 0.000 0.916 13 K CB 0.286 32.809 32.500 0.040 0.000 1.039 13 K HN 0.161 nan 8.250 nan 0.000 0.455 14 P HA 0.024 nan 4.420 nan 0.000 0.264 14 P C 0.327 177.635 177.300 0.012 0.000 1.193 14 P CA 0.880 63.998 63.100 0.030 0.000 0.763 14 P CB 0.672 32.393 31.700 0.034 0.000 0.810 15 G N 1.837 110.636 108.800 -0.001 0.000 2.213 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 15 G C 0.204 175.091 174.900 -0.022 0.000 0.991 15 G CA -0.300 44.791 45.100 -0.014 0.000 0.629 15 G HN 0.522 nan 8.290 nan 0.000 0.517 16 E N 0.277 120.467 120.200 -0.016 0.000 2.359 16 E HA 0.612 4.962 4.350 0.000 0.000 0.255 16 E C 0.050 176.626 176.600 -0.040 0.000 1.191 16 E CA 0.010 56.397 56.400 -0.022 0.000 0.952 16 E CB 0.779 30.474 29.700 -0.009 0.000 1.152 16 E HN 0.165 nan 8.360 nan 0.000 0.496 17 T N 0.150 114.678 114.554 -0.043 0.000 2.940 17 T HA 0.561 4.911 4.350 0.000 0.000 0.288 17 T C -0.866 173.807 174.700 -0.046 0.000 1.045 17 T CA -0.802 61.261 62.100 -0.060 0.000 1.018 17 T CB 1.458 70.288 68.868 -0.063 0.000 1.151 17 T HN 0.346 nan 8.240 nan 0.000 0.529 18 V N -0.684 119.198 119.914 -0.054 0.000 2.851 18 V HA 0.732 4.852 4.120 0.000 0.000 0.307 18 V C -1.219 174.867 176.094 -0.013 0.000 1.129 18 V CA -1.039 61.243 62.300 -0.030 0.000 0.932 18 V CB 1.942 33.746 31.823 -0.033 0.000 1.024 18 V HN 0.794 nan 8.190 nan 0.000 0.426 19 K N 3.903 124.319 120.400 0.026 0.000 2.483 19 K HA 0.718 5.038 4.320 0.000 0.000 0.256 19 K C -1.379 175.309 176.600 0.146 0.000 0.961 19 K CA -0.646 55.694 56.287 0.088 0.000 0.873 19 K CB 1.572 34.106 32.500 0.058 0.000 1.107 19 K HN 0.834 nan 8.250 nan 0.000 0.432 20 I N 2.800 123.485 120.570 0.192 0.000 2.392 20 I HA 0.219 4.389 4.170 0.000 0.000 0.295 20 I C 0.189 176.467 176.117 0.268 0.000 0.985 20 I CA -0.390 61.034 61.300 0.208 0.000 1.221 20 I CB 1.894 40.012 38.000 0.196 0.000 1.366 20 I HN 0.588 nan 8.210 nan 0.000 0.467 21 S N 4.641 120.372 115.700 0.052 0.000 2.600 21 S HA 0.679 5.149 4.470 0.000 0.000 0.300 21 S C -0.916 173.339 174.600 -0.575 0.000 1.087 21 S CA -0.756 57.242 58.200 -0.337 0.000 0.965 21 S CB 2.037 65.024 63.200 -0.355 0.000 1.089 21 S HN 0.755 nan 8.310 nan 0.000 0.496 22 C N 2.110 120.860 119.300 -0.917 0.000 2.432 22 C HA 0.610 5.070 4.460 0.000 0.000 0.334 22 C C -1.034 173.632 174.990 -0.540 0.000 1.155 22 C CA -0.527 58.004 59.018 -0.812 0.000 1.335 22 C CB -0.130 26.754 27.740 -1.426 0.000 1.964 22 C HN 1.009 nan 8.230 nan 0.000 0.444 23 K N 4.709 124.898 120.400 -0.351 0.000 2.268 23 K HA 0.621 4.941 4.320 0.000 0.000 0.276 23 K C 0.183 176.653 176.600 -0.217 0.000 1.080 23 K CA 0.064 56.172 56.287 -0.299 0.000 0.910 23 K CB 1.437 33.797 32.500 -0.233 0.000 1.163 23 K HN 0.785 nan 8.250 nan 0.000 0.465 24 A N 2.228 124.905 122.820 -0.238 0.000 2.286 24 A HA 0.700 5.020 4.320 0.000 0.000 0.286 24 A C -0.212 177.233 177.584 -0.231 0.000 1.097 24 A CA -0.376 51.586 52.037 -0.125 0.000 0.821 24 A CB 0.670 19.712 19.000 0.070 0.000 1.076 24 A HN 0.732 nan 8.150 nan 0.000 0.490 25 S N -1.271 114.323 115.700 -0.176 0.000 2.597 25 S HA 0.630 5.100 4.470 0.000 0.000 0.274 25 S C 0.116 174.651 174.600 -0.109 0.000 1.132 25 S CA 0.215 58.290 58.200 -0.207 0.000 0.835 25 S CB 0.814 63.933 63.200 -0.136 0.000 1.092 25 S HN 2.649 nan 8.310 nan 0.000 0.457 26 G N 0.072 108.809 108.800 -0.105 0.000 2.179 26 G HA2 0.044 4.004 3.960 0.000 0.000 0.220 26 G HA3 0.044 4.004 3.960 0.000 0.000 0.220 26 G C -0.314 174.649 174.900 0.104 0.000 0.990 26 G CA 0.732 45.835 45.100 0.006 0.000 0.646 26 G HN 2.263 nan 8.290 nan 0.000 0.517 27 Y N -2.491 117.776 120.300 -0.055 0.000 2.741 27 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 27 Y C -0.126 175.822 175.900 0.081 0.000 1.226 27 Y CA -0.876 57.215 58.100 -0.016 0.000 1.072 27 Y CB 0.199 38.575 38.460 -0.140 0.000 1.331 27 Y HN 0.150 nan 8.280 nan 0.000 0.453 28 T N 3.790 118.498 114.554 0.256 0.000 2.840 28 T HA 0.055 4.405 4.350 0.000 0.000 0.276 28 T C 0.686 175.571 174.700 0.309 0.000 0.912 28 T CA 0.089 62.307 62.100 0.197 0.000 1.116 28 T CB -0.465 68.525 68.868 0.203 0.000 0.895 28 T HN 0.611 nan 8.240 nan 0.000 0.570 29 F N 4.089 123.957 119.950 -0.138 0.000 2.063 29 F HA -0.247 4.281 4.527 0.001 0.000 0.298 29 F C 2.538 178.471 175.800 0.221 0.000 1.105 29 F CA 2.307 60.279 58.000 -0.046 0.000 1.215 29 F CB -0.698 38.222 39.000 -0.133 0.000 0.972 29 F HN 0.561 nan 8.300 nan 0.000 0.483 30 T N -2.809 111.860 114.554 0.191 0.000 3.361 30 T HA 0.027 4.377 4.350 0.000 0.000 0.251 30 T C 1.103 175.841 174.700 0.064 0.000 1.131 30 T CA 0.779 62.940 62.100 0.103 0.000 1.001 30 T CB -1.077 67.914 68.868 0.205 0.000 1.003 30 T HN 0.483 nan 8.240 nan 0.000 0.558 31 N N -0.757 118.010 118.700 0.112 0.000 2.220 31 N HA 0.204 4.944 4.740 0.000 0.000 0.195 31 N C -0.993 174.378 175.510 -0.231 0.000 1.123 31 N CA -0.173 52.831 53.050 -0.077 0.000 0.874 31 N CB 0.548 38.966 38.487 -0.115 0.000 0.995 31 N HN 0.416 nan 8.380 nan 0.000 0.498 32 Y N -0.224 120.098 120.300 0.036 0.000 2.462 32 Y HA 0.507 5.058 4.550 0.002 0.000 0.346 32 Y C 0.653 176.558 175.900 0.009 0.000 0.976 32 Y CA -1.207 56.899 58.100 0.010 0.000 1.044 32 Y CB 1.647 40.095 38.460 -0.020 0.000 1.230 32 Y HN -0.203 nan 8.280 nan 0.000 0.455 33 G N 2.285 111.205 108.800 0.200 0.000 2.476 33 G HA2 0.536 4.496 3.960 0.000 0.000 0.269 33 G HA3 0.536 4.496 3.960 0.000 0.000 0.269 33 G C -0.813 174.207 174.900 0.201 0.000 1.195 33 G CA -0.766 44.489 45.100 0.258 0.000 0.843 33 G HN 0.484 nan 8.290 nan 0.000 0.545 34 M N 1.802 121.536 119.600 0.224 0.000 2.311 34 M HA 0.281 4.761 4.480 0.000 0.000 0.325 34 M C -0.672 175.716 176.300 0.147 0.000 1.061 34 M CA -0.784 54.599 55.300 0.137 0.000 0.957 34 M CB 1.942 34.604 32.600 0.103 0.000 1.646 34 M HN 0.403 nan 8.290 nan 0.000 0.434 35 N N 2.561 121.292 118.700 0.051 0.000 2.466 35 N HA 0.681 5.421 4.740 0.000 0.000 0.294 35 N C -1.428 173.926 175.510 -0.260 0.000 1.129 35 N CA -0.455 52.601 53.050 0.011 0.000 0.931 35 N CB 1.932 40.477 38.487 0.096 0.000 1.193 35 N HN 0.417 nan 8.380 nan 0.000 0.500 36 L N 1.124 122.058 121.223 -0.482 0.000 2.356 36 L HA 0.509 4.849 4.340 0.000 0.000 0.277 36 L C -0.600 175.990 176.870 -0.466 0.000 0.996 36 L CA -0.674 53.794 54.840 -0.619 0.000 0.822 36 L CB 1.956 43.431 42.059 -0.973 0.000 1.256 36 L HN 0.153 nan 8.230 nan 0.000 0.413 37 V N 2.695 122.459 119.914 -0.251 0.000 2.656 37 V HA 0.527 4.647 4.120 0.000 0.000 0.307 37 V C -0.308 175.867 176.094 0.134 0.000 1.051 37 V CA -0.954 61.303 62.300 -0.071 0.000 0.893 37 V CB 2.071 33.822 31.823 -0.120 0.000 0.999 37 V HN 0.666 nan 8.190 nan 0.000 0.426 38 K N 3.384 123.835 120.400 0.086 0.000 2.164 38 K HA 0.645 4.965 4.320 0.000 0.000 0.258 38 K C -0.815 175.886 176.600 0.169 0.000 0.951 38 K CA -0.597 55.685 56.287 -0.008 0.000 0.844 38 K CB 1.696 34.168 32.500 -0.046 0.000 1.099 38 K HN 0.774 nan 8.250 nan 0.000 0.435 39 Q N 3.197 123.058 119.800 0.101 0.000 2.414 39 Q HA 0.386 4.726 4.340 0.000 0.000 0.256 39 Q C -1.396 174.611 176.000 0.013 0.000 0.974 39 Q CA -0.601 55.280 55.803 0.131 0.000 0.723 39 Q CB 1.665 30.566 28.738 0.272 0.000 1.281 39 Q HN 0.790 nan 8.270 nan 0.000 0.470 40 A N 4.566 127.394 122.820 0.012 0.000 2.406 40 A HA 0.453 4.773 4.320 0.000 0.000 0.243 40 A C -2.273 175.322 177.584 0.018 0.000 1.082 40 A CA -1.045 51.004 52.037 0.019 0.000 0.786 40 A CB -0.216 18.812 19.000 0.047 0.000 1.029 40 A HN 0.617 nan 8.150 nan 0.000 0.495 41 P HA 0.201 nan 4.420 nan 0.000 0.260 41 P C 1.038 178.355 177.300 0.029 0.000 1.185 41 P CA 1.941 65.066 63.100 0.041 0.000 0.763 41 P CB 0.390 32.134 31.700 0.073 0.000 0.776 42 G N 2.461 111.267 108.800 0.011 0.000 2.245 42 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 42 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 42 G C 0.423 175.307 174.900 -0.028 0.000 0.985 42 G CA 0.137 45.236 45.100 -0.002 0.000 0.625 42 G HN 0.511 nan 8.290 nan 0.000 0.536 43 K N 0.609 120.991 120.400 -0.029 0.000 2.179 43 K HA 0.539 4.859 4.320 0.000 0.000 0.238 43 K C 1.202 177.733 176.600 -0.115 0.000 1.033 43 K CA -0.096 56.167 56.287 -0.041 0.000 0.926 43 K CB 0.658 33.158 32.500 -0.000 0.000 1.151 43 K HN 0.231 nan 8.250 nan 0.000 0.492 44 G N 0.114 108.854 108.800 -0.100 0.000 2.525 44 G HA2 0.355 4.315 3.960 0.000 0.000 0.287 44 G HA3 0.355 4.315 3.960 0.000 0.000 0.287 44 G C -0.716 174.106 174.900 -0.131 0.000 1.350 44 G CA -0.743 44.246 45.100 -0.186 0.000 1.039 44 G HN 0.348 nan 8.290 nan 0.000 0.513 45 F N -0.328 119.663 119.950 0.069 0.000 2.429 45 F HA 0.355 4.882 4.527 0.001 0.000 0.348 45 F C 0.823 176.692 175.800 0.115 0.000 1.109 45 F CA 0.068 58.129 58.000 0.101 0.000 1.232 45 F CB 1.219 40.297 39.000 0.130 0.000 1.157 45 F HN 0.322 nan 8.300 nan 0.000 0.564 46 E N 3.312 123.721 120.200 0.349 0.000 2.241 46 E HA 0.129 4.479 4.350 0.000 0.000 0.263 46 E C -1.795 174.932 176.600 0.211 0.000 0.882 46 E CA -0.883 55.676 56.400 0.265 0.000 0.769 46 E CB 1.001 30.848 29.700 0.244 0.000 1.185 46 E HN 0.620 nan 8.360 nan 0.000 0.415 47 W N 6.667 127.978 121.300 0.019 0.000 2.356 47 W HA 0.194 4.854 4.660 0.000 0.000 0.311 47 W C 0.281 176.694 176.519 -0.177 0.000 1.328 47 W CA -0.053 57.244 57.345 -0.079 0.000 1.251 47 W CB 0.713 30.148 29.460 -0.040 0.000 1.280 47 W HN 0.732 nan 8.180 nan 0.000 0.524 48 M N 4.637 123.715 119.600 -0.871 0.000 2.394 48 M HA 0.286 4.766 4.480 0.000 0.000 0.266 48 M C 1.144 176.854 176.300 -0.983 0.000 1.098 48 M CA 1.300 55.867 55.300 -1.222 0.000 1.149 48 M CB -0.064 31.848 32.600 -1.146 0.000 1.369 48 M HN 0.601 nan 8.290 nan 0.000 0.450 49 G N -0.483 107.311 108.800 -1.676 0.000 2.352 49 G HA2 0.193 4.153 3.960 0.000 0.000 0.283 49 G HA3 0.193 4.153 3.960 0.000 0.000 0.283 49 G C -2.499 171.956 174.900 -0.742 0.000 1.308 49 G CA -0.634 43.630 45.100 -1.394 0.000 0.892 49 G HN 0.347 nan 8.290 nan 0.000 0.504 50 W N -0.528 120.576 121.300 -0.327 0.000 3.038 50 W HA 0.844 5.504 4.660 -0.001 0.000 0.347 50 W C -1.071 175.408 176.519 -0.067 0.000 1.219 50 W CA -1.158 56.111 57.345 -0.126 0.000 1.142 50 W CB 0.173 29.741 29.460 0.180 0.000 1.484 50 W HN 0.770 nan 8.180 nan 0.000 0.586 51 I N 0.234 120.738 120.570 -0.109 0.000 4.499 51 I HA 0.526 4.696 4.170 0.000 0.000 0.204 51 I C 1.226 177.204 176.117 -0.231 0.000 0.872 51 I CA -0.181 60.942 61.300 -0.295 0.000 1.678 51 I CB 1.451 39.404 38.000 -0.078 0.000 1.189 51 I HN 0.533 nan 8.210 nan 0.000 0.376 52 T N -3.520 111.052 114.554 0.030 0.000 3.073 52 T HA 0.194 4.544 4.350 0.000 0.000 0.264 52 T C 0.995 175.760 174.700 0.108 0.000 0.893 52 T CA -0.233 61.838 62.100 -0.048 0.000 0.863 52 T CB -0.086 68.568 68.868 -0.356 0.000 1.247 52 T HN 0.490 nan 8.240 nan 0.000 0.546 53 F N 2.116 122.062 119.950 -0.006 0.000 2.220 53 F HA 0.156 4.682 4.527 -0.001 0.000 0.290 53 F C 2.141 177.953 175.800 0.020 0.000 1.080 53 F CA 0.772 58.784 58.000 0.020 0.000 1.318 53 F CB 0.406 39.423 39.000 0.029 0.000 1.063 53 F HN 0.083 nan 8.300 nan 0.000 0.498 54 T N -0.635 113.806 114.554 -0.188 0.000 3.009 54 T HA 0.163 4.513 4.350 0.000 0.000 0.258 54 T C 1.432 176.033 174.700 -0.166 0.000 1.063 54 T CA 1.051 62.970 62.100 -0.301 0.000 1.139 54 T CB -0.166 68.578 68.868 -0.206 0.000 0.890 54 T HN 0.596 nan 8.240 nan 0.000 0.471 55 G N 1.714 110.455 108.800 -0.099 0.000 2.199 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 55 G C 0.047 174.885 174.900 -0.104 0.000 0.982 55 G CA 0.274 45.339 45.100 -0.059 0.000 0.632 55 G HN 0.587 nan 8.290 nan 0.000 0.529 56 E N 2.303 122.402 120.200 -0.169 0.000 2.324 56 E HA 0.410 4.760 4.350 0.000 0.000 0.271 56 E C -2.071 174.312 176.600 -0.363 0.000 1.028 56 E CA -1.422 54.850 56.400 -0.214 0.000 0.890 56 E CB 1.125 30.706 29.700 -0.199 0.000 1.004 56 E HN 0.302 nan 8.360 nan 0.000 0.431 57 P HA 0.275 nan 4.420 nan 0.000 0.292 57 P C -1.293 175.624 177.300 -0.637 0.000 1.300 57 P CA -0.679 62.137 63.100 -0.473 0.000 0.900 57 P CB 1.890 33.392 31.700 -0.330 0.000 1.139 58 T N 2.064 116.187 114.554 -0.719 0.000 2.879 58 T HA 0.451 4.801 4.350 0.000 0.000 0.290 58 T C -0.856 173.587 174.700 -0.427 0.000 0.993 58 T CA -0.127 61.705 62.100 -0.445 0.000 0.975 58 T CB 0.328 69.125 68.868 -0.119 0.000 0.981 58 T HN 0.169 nan 8.240 nan 0.000 0.439 59 Y N 1.290 121.584 120.300 -0.009 0.000 2.342 59 Y HA 0.638 5.188 4.550 0.001 0.000 0.334 59 Y C 0.723 176.670 175.900 0.078 0.000 1.067 59 Y CA -1.204 56.880 58.100 -0.028 0.000 1.128 59 Y CB 0.996 39.396 38.460 -0.101 0.000 1.200 59 Y HN 0.776 nan 8.280 nan 0.000 0.464 60 A N 1.838 124.795 122.820 0.228 0.000 2.386 60 A HA 0.101 4.421 4.320 0.000 0.000 0.248 60 A C 0.970 178.742 177.584 0.313 0.000 1.082 60 A CA -0.429 51.805 52.037 0.328 0.000 0.789 60 A CB 0.173 19.398 19.000 0.376 0.000 1.025 60 A HN 0.920 nan 8.150 nan 0.000 0.490 61 D N 0.755 121.295 120.400 0.234 0.000 2.192 61 D HA -0.189 4.451 4.640 0.000 0.000 0.189 61 D C 0.961 177.284 176.300 0.040 0.000 1.007 61 D CA 2.216 56.295 54.000 0.132 0.000 0.859 61 D CB -0.101 40.763 40.800 0.105 0.000 0.936 61 D HN 0.646 nan 8.370 nan 0.000 0.447 62 D N -1.109 119.271 120.400 -0.034 0.000 2.350 62 D HA -0.090 4.550 4.640 0.000 0.000 0.216 62 D C 0.983 176.868 176.300 -0.691 0.000 0.968 62 D CA 0.403 54.192 54.000 -0.352 0.000 0.894 62 D CB -0.105 40.389 40.800 -0.511 0.000 0.909 62 D HN 0.323 nan 8.370 nan 0.000 0.520 63 F N 0.139 120.013 119.950 -0.128 0.000 2.654 63 F HA 0.168 4.696 4.527 0.000 0.000 0.303 63 F C 1.314 177.017 175.800 -0.162 0.000 1.099 63 F CA -0.337 57.484 58.000 -0.299 0.000 1.270 63 F CB 0.336 39.041 39.000 -0.491 0.000 1.024 63 F HN -0.153 nan 8.300 nan 0.000 0.548 64 K N -0.377 120.018 120.400 -0.008 0.000 2.596 64 K HA 0.467 4.787 4.320 0.000 0.000 0.211 64 K C 1.176 177.688 176.600 -0.146 0.000 1.046 64 K CA 0.374 56.582 56.287 -0.131 0.000 1.202 64 K CB 0.107 32.623 32.500 0.026 0.000 0.925 64 K HN 0.246 nan 8.250 nan 0.000 0.486 65 G N 1.517 110.273 108.800 -0.074 0.000 2.894 65 G HA2 -0.001 3.959 3.960 0.000 0.000 0.202 65 G HA3 -0.001 3.959 3.960 0.000 0.000 0.202 65 G C 1.095 175.943 174.900 -0.088 0.000 1.130 65 G CA -0.445 44.619 45.100 -0.061 0.000 0.820 65 G HN 0.224 nan 8.290 nan 0.000 0.647 66 R N -0.379 120.106 120.500 -0.025 0.000 2.629 66 R HA 0.384 4.725 4.340 0.000 0.000 0.386 66 R C -1.002 174.988 176.300 -0.516 0.000 1.071 66 R CA -0.283 55.665 56.100 -0.253 0.000 1.104 66 R CB 0.382 30.499 30.300 -0.305 0.000 1.370 66 R HN 0.222 nan 8.270 nan 0.000 0.574 67 F N 0.439 120.223 119.950 -0.277 0.000 2.495 67 F HA 0.456 4.983 4.527 0.000 0.000 0.327 67 F C 0.075 175.590 175.800 -0.475 0.000 1.103 67 F CA -1.323 56.521 58.000 -0.259 0.000 0.949 67 F CB 1.996 40.935 39.000 -0.102 0.000 1.142 67 F HN -0.356 nan 8.300 nan 0.000 0.457 68 V N 4.185 124.068 119.914 -0.051 0.000 2.525 68 V HA 0.429 4.549 4.120 0.000 0.000 0.299 68 V C -1.007 175.274 176.094 0.313 0.000 1.034 68 V CA -0.808 61.512 62.300 0.033 0.000 0.863 68 V CB 1.448 33.281 31.823 0.016 0.000 0.999 68 V HN 0.393 nan 8.190 nan 0.000 0.423 69 F N 3.053 123.198 119.950 0.324 0.000 2.436 69 F HA 0.810 5.337 4.527 -0.000 0.000 0.340 69 F C 0.648 176.534 175.800 0.144 0.000 1.113 69 F CA -1.006 57.102 58.000 0.181 0.000 1.022 69 F CB 1.828 40.839 39.000 0.019 0.000 1.128 69 F HN 0.568 nan 8.300 nan 0.000 0.466 70 S N 3.227 119.160 115.700 0.389 0.000 2.685 70 S HA 0.937 5.407 4.470 0.000 0.000 0.282 70 S C -1.229 173.579 174.600 0.345 0.000 1.159 70 S CA -0.895 57.475 58.200 0.284 0.000 0.833 70 S CB 2.130 65.451 63.200 0.201 0.000 1.151 70 S HN 0.487 nan 8.310 nan 0.000 0.485 71 L N 0.098 121.493 121.223 0.286 0.000 2.277 71 L HA 0.709 5.049 4.340 0.000 0.000 0.254 71 L C -1.352 175.687 176.870 0.282 0.000 1.044 71 L CA -0.764 54.264 54.840 0.313 0.000 0.842 71 L CB 2.047 44.269 42.059 0.271 0.000 1.422 71 L HN 0.789 nan 8.230 nan 0.000 0.422 72 D N -0.965 119.580 120.400 0.242 0.000 2.823 72 D HA 0.162 4.802 4.640 0.000 0.000 0.255 72 D C 0.649 176.991 176.300 0.070 0.000 1.257 72 D CA -0.151 53.942 54.000 0.156 0.000 0.803 72 D CB 0.895 41.821 40.800 0.210 0.000 1.384 72 D HN 0.434 nan 8.370 nan 0.000 0.541 73 T N -0.604 114.035 114.554 0.142 0.000 2.649 73 T HA -0.213 4.137 4.350 0.000 0.000 0.268 73 T C 1.866 176.581 174.700 0.025 0.000 1.036 73 T CA 1.980 64.186 62.100 0.177 0.000 1.157 73 T CB -0.010 68.980 68.868 0.203 0.000 0.861 73 T HN 0.266 nan 8.240 nan 0.000 0.445 74 S N 1.290 116.995 115.700 0.008 0.000 2.374 74 S HA -0.080 4.390 4.470 0.000 0.000 0.227 74 S C 2.321 176.858 174.600 -0.105 0.000 1.037 74 S CA 1.110 59.293 58.200 -0.029 0.000 1.024 74 S CB -0.428 62.764 63.200 -0.013 0.000 0.861 74 S HN 0.651 nan 8.310 nan 0.000 0.456 75 A N 0.417 123.153 122.820 -0.140 0.000 2.251 75 A HA 0.404 4.724 4.320 0.000 0.000 0.209 75 A C 0.939 178.275 177.584 -0.412 0.000 1.187 75 A CA 0.382 52.295 52.037 -0.206 0.000 0.823 75 A CB -0.331 18.590 19.000 -0.132 0.000 0.846 75 A HN 0.337 nan 8.150 nan 0.000 0.486 76 S N -0.090 115.218 115.700 -0.653 0.000 3.631 76 S HA -0.128 4.342 4.470 0.000 0.000 0.366 76 S C 0.077 173.848 174.600 -1.382 0.000 0.993 76 S CA 0.991 58.256 58.200 -1.559 0.000 1.167 76 S CB -2.130 60.471 63.200 -0.998 0.000 0.909 76 S HN 0.747 nan 8.310 nan 0.000 0.478 77 T N 1.168 115.224 114.554 -0.829 0.000 2.848 77 T HA 0.742 5.092 4.350 0.000 0.000 0.285 77 T C 0.066 174.598 174.700 -0.280 0.000 0.995 77 T CA 0.028 61.815 62.100 -0.522 0.000 0.970 77 T CB 1.952 70.535 68.868 -0.476 0.000 0.976 77 T HN 0.589 nan 8.240 nan 0.000 0.441 78 A N 2.577 125.210 122.820 -0.311 0.000 2.320 78 A HA 0.880 5.200 4.320 0.000 0.000 0.334 78 A C -1.602 175.778 177.584 -0.341 0.000 1.147 78 A CA -0.641 51.352 52.037 -0.073 0.000 0.820 78 A CB 0.757 19.850 19.000 0.155 0.000 1.218 78 A HN 0.804 nan 8.150 nan 0.000 0.482 79 Y N -0.213 120.242 120.300 0.258 0.000 2.477 79 Y HA 0.560 5.110 4.550 -0.000 0.000 0.347 79 Y C -0.592 175.543 175.900 0.393 0.000 0.981 79 Y CA -0.765 57.502 58.100 0.278 0.000 1.033 79 Y CB 2.342 40.894 38.460 0.154 0.000 1.245 79 Y HN 0.591 nan 8.280 nan 0.000 0.455 80 L N 3.805 125.354 121.223 0.544 0.000 2.372 80 L HA 0.560 4.900 4.340 0.000 0.000 0.274 80 L C -0.991 176.029 176.870 0.250 0.000 0.988 80 L CA -0.552 54.510 54.840 0.369 0.000 0.833 80 L CB 1.572 43.681 42.059 0.083 0.000 1.236 80 L HN 0.768 nan 8.230 nan 0.000 0.410 81 Q N 4.097 124.028 119.800 0.219 0.000 2.297 81 Q HA 0.863 5.203 4.340 0.000 0.000 0.268 81 Q C -1.884 174.070 176.000 -0.078 0.000 1.045 81 Q CA -0.767 55.071 55.803 0.058 0.000 0.861 81 Q CB 1.833 30.591 28.738 0.033 0.000 1.344 81 Q HN 0.816 nan 8.270 nan 0.000 0.452 82 L N 1.875 123.058 121.223 -0.067 0.000 2.549 82 L HA 0.552 4.893 4.340 0.000 0.000 0.259 82 L C -1.243 175.631 176.870 0.007 0.000 0.934 82 L CA -0.698 54.123 54.840 -0.032 0.000 0.865 82 L CB 2.528 44.581 42.059 -0.010 0.000 1.352 82 L HN 0.617 nan 8.230 nan 0.000 0.410 83 K N 0.995 121.418 120.400 0.038 0.000 2.395 83 K HA 0.445 4.765 4.320 0.000 0.000 0.247 83 K C 0.095 176.747 176.600 0.087 0.000 0.973 83 K CA -1.017 55.304 56.287 0.055 0.000 0.828 83 K CB 1.773 34.306 32.500 0.054 0.000 1.272 83 K HN 0.419 nan 8.250 nan 0.000 0.439 84 N N 1.359 120.109 118.700 0.084 0.000 2.149 84 N HA -0.192 4.548 4.740 0.000 0.000 0.188 84 N C 1.234 176.815 175.510 0.119 0.000 1.019 84 N CA 1.364 54.476 53.050 0.102 0.000 0.857 84 N CB 0.087 38.626 38.487 0.088 0.000 0.997 84 N HN 0.566 nan 8.380 nan 0.000 0.426 85 E N 1.108 121.375 120.200 0.112 0.000 2.333 85 E HA -0.114 4.236 4.350 0.000 0.000 0.198 85 E C 0.500 177.210 176.600 0.183 0.000 1.007 85 E CA 0.758 57.232 56.400 0.125 0.000 0.845 85 E CB -0.065 29.695 29.700 0.101 0.000 0.766 85 E HN 0.244 nan 8.360 nan 0.000 0.507 86 D N -0.563 119.967 120.400 0.217 0.000 2.355 86 D HA -0.026 4.614 4.640 0.000 0.000 0.218 86 D C -0.112 176.389 176.300 0.335 0.000 1.004 86 D CA 0.391 54.591 54.000 0.333 0.000 0.880 86 D CB -0.047 40.926 40.800 0.289 0.000 0.911 86 D HN 0.030 nan 8.370 nan 0.000 0.528 87 T N 1.504 116.191 114.554 0.222 0.000 2.817 87 T HA 0.462 4.812 4.350 0.000 0.000 0.295 87 T C 0.287 175.070 174.700 0.138 0.000 0.958 87 T CA 0.047 62.260 62.100 0.188 0.000 1.157 87 T CB 0.806 69.766 68.868 0.154 0.000 0.898 87 T HN 0.189 nan 8.240 nan 0.000 0.536 88 A N 3.325 126.211 122.820 0.111 0.000 2.402 88 A HA 0.592 4.912 4.320 0.000 0.000 0.295 88 A C -0.592 176.931 177.584 -0.102 0.000 1.001 88 A CA -1.032 50.977 52.037 -0.046 0.000 0.592 88 A CB 0.547 19.432 19.000 -0.190 0.000 1.404 88 A HN 0.525 nan 8.150 nan 0.000 0.493 89 T N 1.319 115.774 114.554 -0.164 0.000 2.767 89 T HA 0.623 4.973 4.350 0.000 0.000 0.284 89 T C -1.292 173.210 174.700 -0.330 0.000 0.973 89 T CA 0.346 62.343 62.100 -0.172 0.000 0.996 89 T CB 0.066 68.860 68.868 -0.124 0.000 0.927 89 T HN 0.355 nan 8.240 nan 0.000 0.456 90 Y N 2.287 122.478 120.300 -0.182 0.000 2.387 90 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 90 Y C -0.279 175.450 175.900 -0.285 0.000 1.067 90 Y CA -1.273 56.762 58.100 -0.109 0.000 1.114 90 Y CB 0.973 39.394 38.460 -0.065 0.000 1.208 90 Y HN 0.517 nan 8.280 nan 0.000 0.458 91 F N 1.861 121.889 119.950 0.130 0.000 2.563 91 F HA 0.604 5.131 4.527 0.000 0.000 0.316 91 F C -1.008 174.730 175.800 -0.103 0.000 1.076 91 F CA -1.391 56.685 58.000 0.127 0.000 0.921 91 F CB 1.219 40.337 39.000 0.197 0.000 1.209 91 F HN 0.196 nan 8.300 nan 0.000 0.462 92 F N 0.296 120.317 119.950 0.118 0.000 2.480 92 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 92 F C 0.328 176.070 175.800 -0.096 0.000 1.091 92 F CA -0.698 57.283 58.000 -0.032 0.000 0.972 92 F CB 2.241 41.239 39.000 -0.004 0.000 1.150 92 F HN 0.476 nan 8.300 nan 0.000 0.467 93 T N -0.278 114.248 114.554 -0.045 0.000 2.906 93 T HA 0.501 4.851 4.350 0.000 0.000 0.295 93 T C -0.887 173.777 174.700 -0.060 0.000 1.075 93 T CA -1.142 60.833 62.100 -0.209 0.000 1.005 93 T CB 1.968 70.408 68.868 -0.712 0.000 1.136 93 T HN 0.680 nan 8.240 nan 0.000 0.498 94 R N 1.064 121.536 120.500 -0.048 0.000 2.198 94 R HA 0.505 4.845 4.340 0.000 0.000 0.339 94 R C 1.302 177.569 176.300 -0.056 0.000 1.020 94 R CA 0.824 56.880 56.100 -0.073 0.000 0.864 94 R CB -0.269 29.846 30.300 -0.309 0.000 1.105 94 R HN 1.206 nan 8.270 nan 0.000 0.463 95 G N 2.804 111.607 108.800 0.005 0.000 2.660 95 G HA2 -0.369 3.591 3.960 0.000 0.000 0.321 95 G HA3 -0.369 3.591 3.960 0.000 0.000 0.321 95 G C -0.060 174.800 174.900 -0.066 0.000 1.246 95 G CA 0.707 45.813 45.100 0.009 0.000 1.000 95 G HN 0.614 nan 8.290 nan 0.000 0.550 102 Y N -0.059 120.278 120.300 0.062 0.000 2.409 102 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 102 Y C -0.559 175.477 175.900 0.227 0.000 1.033 102 Y CA -0.788 57.406 58.100 0.157 0.000 1.094 102 Y CB 1.317 39.776 38.460 -0.003 0.000 1.210 102 Y HN -0.121 nan 8.280 nan 0.000 0.456 103 W N 0.694 122.057 121.300 0.106 0.000 2.706 103 W HA 0.693 5.354 4.660 0.000 0.000 0.346 103 W C 0.331 176.971 176.519 0.202 0.000 1.071 103 W CA -1.530 55.887 57.345 0.120 0.000 1.206 103 W CB 1.202 30.669 29.460 0.013 0.000 1.413 103 W HN 0.684 nan 8.180 nan 0.000 0.542 104 G N 1.155 110.242 108.800 0.478 0.000 2.616 104 G HA2 0.232 4.192 3.960 0.000 0.000 0.268 104 G HA3 0.232 4.192 3.960 0.000 0.000 0.268 104 G C 0.700 175.859 174.900 0.432 0.000 1.213 104 G CA -0.366 44.955 45.100 0.370 0.000 0.926 104 G HN 0.514 nan 8.290 nan 0.000 0.523 105 Q N -0.222 119.743 119.800 0.276 0.000 2.369 105 Q HA 0.201 4.541 4.340 0.000 0.000 0.206 105 Q C 0.897 177.024 176.000 0.211 0.000 0.963 105 Q CA 1.098 57.050 55.803 0.249 0.000 0.894 105 Q CB -0.459 28.361 28.738 0.137 0.000 0.965 105 Q HN 1.840 nan 8.270 nan 0.000 0.475 106 G N 0.591 109.443 108.800 0.087 0.000 2.690 106 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 106 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 106 G C -0.766 174.029 174.900 -0.175 0.000 1.277 106 G CA -0.194 44.679 45.100 -0.378 0.000 0.799 106 G HN 0.641 nan 8.290 nan 0.000 0.613 107 T N -0.605 113.846 114.554 -0.170 0.000 2.937 107 T HA 0.687 5.037 4.350 0.000 0.000 0.297 107 T C 0.162 174.869 174.700 0.012 0.000 0.991 107 T CA 0.485 62.571 62.100 -0.024 0.000 0.990 107 T CB 1.492 70.398 68.868 0.063 0.000 0.991 107 T HN 1.123 nan 8.240 nan 0.000 0.440 108 T N 5.229 119.784 114.554 0.002 0.000 2.832 108 T HA 0.545 4.895 4.350 0.000 0.000 0.296 108 T C -0.395 174.347 174.700 0.071 0.000 0.968 108 T CA -0.428 61.688 62.100 0.027 0.000 1.107 108 T CB 0.680 69.541 68.868 -0.010 0.000 0.916 108 T HN 0.672 nan 8.240 nan 0.000 0.517 109 L N 3.458 124.761 121.223 0.134 0.000 2.385 109 L HA 0.642 4.982 4.340 0.000 0.000 0.273 109 L C -0.566 176.375 176.870 0.118 0.000 0.990 109 L CA -0.064 54.860 54.840 0.140 0.000 0.821 109 L CB 2.181 44.384 42.059 0.240 0.000 1.279 109 L HN 0.583 nan 8.230 nan 0.000 0.412 110 T N 4.093 118.686 114.554 0.065 0.000 2.841 110 T HA 0.676 5.026 4.350 0.000 0.000 0.283 110 T C -1.062 173.692 174.700 0.090 0.000 1.000 110 T CA -0.438 61.702 62.100 0.066 0.000 0.977 110 T CB 1.749 70.596 68.868 -0.034 0.000 0.979 110 T HN 0.347 nan 8.240 nan 0.000 0.446 111 V N 3.674 123.667 119.914 0.132 0.000 2.376 111 V HA 0.800 4.920 4.120 0.000 0.000 0.287 111 V C -0.439 175.751 176.094 0.160 0.000 1.015 111 V CA -0.580 61.797 62.300 0.127 0.000 0.834 111 V CB 1.135 33.025 31.823 0.112 0.000 1.001 111 V HN 1.107 nan 8.190 nan 0.000 0.428 112 S N 1.925 117.730 115.700 0.175 0.000 2.556 112 S HA 0.257 4.727 4.470 0.000 0.000 0.280 112 S C 0.572 175.270 174.600 0.163 0.000 1.141 112 S CA 0.010 58.323 58.200 0.188 0.000 0.883 112 S CB 1.574 64.953 63.200 0.299 0.000 1.103 112 S HN 0.915 nan 8.310 nan 0.000 0.453 113 S N 1.531 117.294 115.700 0.105 0.000 2.474 113 S HA 0.255 4.725 4.470 0.000 0.000 0.235 113 S C 1.173 175.828 174.600 0.091 0.000 0.997 113 S CA 0.265 58.513 58.200 0.081 0.000 0.949 113 S CB -0.891 62.337 63.200 0.046 0.000 0.766 113 S HN 1.704 nan 8.310 nan 0.000 0.517 114 A N 1.828 124.706 122.820 0.097 0.000 2.587 114 A HA 0.223 4.543 4.320 0.000 0.000 0.233 114 A C 0.325 178.022 177.584 0.189 0.000 1.049 114 A CA 0.066 52.131 52.037 0.047 0.000 0.754 114 A CB -0.071 18.813 19.000 -0.194 0.000 0.977 114 A HN 0.544 nan 8.150 nan 0.000 0.509 115 K N 1.383 121.861 120.400 0.130 0.000 2.201 115 K HA 0.299 4.619 4.320 0.000 0.000 0.278 115 K C 0.483 177.246 176.600 0.272 0.000 1.027 115 K CA -0.132 56.257 56.287 0.169 0.000 0.909 115 K CB 0.791 33.348 32.500 0.096 0.000 1.062 115 K HN 0.801 nan 8.250 nan 0.000 0.465 116 T N 2.227 116.943 114.554 0.269 0.000 2.923 116 T HA -0.039 4.311 4.350 0.000 0.000 0.304 116 T C -0.582 174.290 174.700 0.288 0.000 1.044 116 T CA 0.448 62.725 62.100 0.296 0.000 1.141 116 T CB 0.019 68.965 68.868 0.130 0.000 1.023 116 T HN 0.583 nan 8.240 nan 0.000 0.533 117 T N 4.873 119.661 114.554 0.389 0.000 2.890 117 T HA 0.646 4.997 4.350 0.000 0.000 0.295 117 T C 0.135 175.035 174.700 0.333 0.000 0.993 117 T CA -0.416 61.861 62.100 0.296 0.000 0.979 117 T CB 1.281 70.300 68.868 0.252 0.000 0.967 117 T HN 0.964 nan 8.240 nan 0.000 0.441 118 A N 4.971 127.943 122.820 0.253 0.000 2.429 118 A HA 0.606 4.926 4.320 0.000 0.000 0.242 118 A C -2.450 175.207 177.584 0.123 0.000 1.088 118 A CA -0.883 51.297 52.037 0.238 0.000 0.784 118 A CB -0.348 18.738 19.000 0.143 0.000 1.038 118 A HN 0.502 nan 8.150 nan 0.000 0.501 119 P HA 0.428 nan 4.420 nan 0.000 0.290 119 P C -0.922 176.335 177.300 -0.071 0.000 1.283 119 P CA -0.475 62.623 63.100 -0.004 0.000 0.869 119 P CB 1.655 33.275 31.700 -0.134 0.000 1.100 120 S N 0.520 116.140 115.700 -0.134 0.000 2.480 120 S HA 0.463 4.933 4.470 0.000 0.000 0.286 120 S C -0.306 173.968 174.600 -0.542 0.000 1.180 120 S CA -0.549 57.453 58.200 -0.330 0.000 1.075 120 S CB 0.566 63.544 63.200 -0.370 0.000 0.996 120 S HN 0.139 nan 8.310 nan 0.000 0.487 121 V N 4.551 124.154 119.914 -0.518 0.000 2.350 121 V HA 0.390 4.510 4.120 0.000 0.000 0.285 121 V C -1.475 174.425 176.094 -0.323 0.000 1.014 121 V CA -0.717 61.348 62.300 -0.392 0.000 0.831 121 V CB 0.162 31.864 31.823 -0.201 0.000 1.000 121 V HN 0.775 nan 8.190 nan 0.000 0.433 122 Y N 6.328 126.641 120.300 0.022 0.000 2.352 122 Y HA 0.585 5.135 4.550 0.000 0.000 0.339 122 Y C -2.065 173.862 175.900 0.045 0.000 0.992 122 Y CA -3.441 54.679 58.100 0.033 0.000 1.100 122 Y CB 1.495 39.977 38.460 0.037 0.000 1.192 122 Y HN 0.405 nan 8.280 nan 0.000 0.458 123 P HA 0.280 nan 4.420 nan 0.000 0.277 123 P C -1.004 176.394 177.300 0.163 0.000 1.240 123 P CA -0.246 62.958 63.100 0.172 0.000 0.798 123 P CB 1.695 33.493 31.700 0.163 0.000 0.979 124 L N 1.477 122.788 121.223 0.146 0.000 2.377 124 L HA 0.581 4.921 4.340 0.000 0.000 0.270 124 L C 0.254 177.152 176.870 0.047 0.000 0.991 124 L CA -0.770 54.128 54.840 0.097 0.000 0.851 124 L CB 1.619 43.734 42.059 0.093 0.000 1.218 124 L HN 0.382 nan 8.230 nan 0.000 0.420 125 A N 4.338 127.195 122.820 0.063 0.000 2.312 125 A HA 0.896 5.216 4.320 0.000 0.000 0.328 125 A C -2.243 175.371 177.584 0.051 0.000 1.158 125 A CA -1.338 50.736 52.037 0.062 0.000 0.821 125 A CB 0.358 19.477 19.000 0.199 0.000 1.170 125 A HN 0.481 nan 8.150 nan 0.000 0.490 126 P HA 0.200 nan 4.420 nan 0.000 0.273 126 P C 0.174 177.515 177.300 0.069 0.000 1.248 126 P CA 0.125 63.255 63.100 0.050 0.000 0.817 126 P CB 0.430 32.186 31.700 0.093 0.000 0.995 127 V N -2.248 117.697 119.914 0.052 0.000 5.701 127 V HA 0.017 4.137 4.120 0.000 0.000 0.875 127 V C -0.018 176.095 176.094 0.032 0.000 2.525 127 V CA 0.233 62.560 62.300 0.044 0.000 4.165 127 V CB -0.497 31.346 31.823 0.034 0.000 0.793 127 V HN 0.696 nan 8.190 nan 0.000 0.590 128 C N -0.155 119.162 119.300 0.030 0.000 3.890 128 C HA 0.665 5.125 4.460 0.000 0.000 0.125 128 C C 1.536 176.541 174.990 0.025 0.000 2.769 128 C CA 0.250 59.281 59.018 0.021 0.000 1.792 128 C CB 0.427 28.174 27.740 0.012 0.000 3.410 128 C HN 0.622 nan 8.230 nan 0.000 0.429 129 G N 1.824 110.635 108.800 0.018 0.000 2.239 129 G HA2 0.204 4.164 3.960 0.000 0.000 0.278 129 G HA3 0.204 4.164 3.960 0.000 0.000 0.278 129 G C 0.137 175.055 174.900 0.030 0.000 1.071 129 G CA 0.894 46.006 45.100 0.020 0.000 1.198 129 G HN 0.815 nan 8.290 nan 0.000 0.410 130 D N 1.651 122.073 120.400 0.037 0.000 2.096 130 D HA -0.019 4.621 4.640 0.000 0.000 0.207 130 D C 1.094 177.422 176.300 0.048 0.000 0.976 130 D CA 1.230 55.261 54.000 0.051 0.000 0.875 130 D CB -0.032 40.796 40.800 0.047 0.000 1.009 130 D HN 0.234 nan 8.370 nan 0.000 0.449 131 T N -0.934 113.642 114.554 0.036 0.000 3.585 131 T HA 0.298 4.648 4.350 0.000 0.000 0.252 131 T C -0.154 174.559 174.700 0.022 0.000 1.382 131 T CA -0.473 61.646 62.100 0.031 0.000 1.584 131 T CB 0.712 69.598 68.868 0.031 0.000 0.892 131 T HN 0.086 nan 8.240 nan 0.000 0.671 132 T N 0.592 115.158 114.554 0.019 0.000 3.122 132 T HA 0.328 4.678 4.350 0.000 0.000 0.250 132 T C 1.535 176.242 174.700 0.012 0.000 1.067 132 T CA 0.221 62.330 62.100 0.014 0.000 0.966 132 T CB 0.290 69.165 68.868 0.012 0.000 1.002 132 T HN 0.594 nan 8.240 nan 0.000 0.542 133 G N 0.951 109.759 108.800 0.013 0.000 4.983 133 G HA2 0.256 4.216 3.960 0.000 0.000 0.209 133 G HA3 0.256 4.216 3.960 0.000 0.000 0.209 133 G C 0.451 175.358 174.900 0.013 0.000 0.863 133 G CA 0.161 45.267 45.100 0.011 0.000 0.793 133 G HN 0.491 nan 8.290 nan 0.000 0.341 134 S N -1.237 114.474 115.700 0.018 0.000 3.270 134 S HA -0.229 4.241 4.470 0.000 0.000 0.330 134 S C 0.430 175.044 174.600 0.022 0.000 1.222 134 S CA 1.268 59.481 58.200 0.022 0.000 0.971 134 S CB -2.257 60.954 63.200 0.019 0.000 1.007 134 S HN 1.154 nan 8.310 nan 0.000 0.614 135 S N 0.053 115.763 115.700 0.017 0.000 2.501 135 S HA 0.781 5.251 4.470 0.000 0.000 0.301 135 S C -0.352 174.251 174.600 0.006 0.000 1.096 135 S CA -0.529 57.675 58.200 0.006 0.000 1.063 135 S CB 2.051 65.249 63.200 -0.003 0.000 1.042 135 S HN 0.525 nan 8.310 nan 0.000 0.494 136 V N 2.505 122.411 119.914 -0.013 0.000 2.638 136 V HA 0.536 4.656 4.120 0.000 0.000 0.306 136 V C -0.560 175.460 176.094 -0.122 0.000 1.052 136 V CA -0.399 61.879 62.300 -0.037 0.000 0.885 136 V CB 2.381 34.215 31.823 0.019 0.000 0.999 136 V HN 0.959 nan 8.190 nan 0.000 0.424 137 T N 6.884 121.359 114.554 -0.133 0.000 2.807 137 T HA 0.721 5.071 4.350 0.000 0.000 0.279 137 T C -0.530 174.030 174.700 -0.232 0.000 0.993 137 T CA -0.275 61.722 62.100 -0.172 0.000 0.970 137 T CB 0.955 69.770 68.868 -0.089 0.000 0.950 137 T HN 0.368 nan 8.240 nan 0.000 0.441 138 L N 1.510 122.533 121.223 -0.333 0.000 2.279 138 L HA 0.967 5.307 4.340 0.000 0.000 0.262 138 L C 0.599 177.360 176.870 -0.182 0.000 1.019 138 L CA -1.141 53.504 54.840 -0.326 0.000 0.823 138 L CB 2.071 43.801 42.059 -0.547 0.000 1.358 138 L HN 0.777 nan 8.230 nan 0.000 0.432 139 G N -1.079 107.737 108.800 0.027 0.000 2.866 139 G HA2 0.571 4.531 3.960 0.000 0.000 0.289 139 G HA3 0.571 4.531 3.960 0.000 0.000 0.289 139 G C -2.125 173.046 174.900 0.452 0.000 1.396 139 G CA -0.435 44.812 45.100 0.244 0.000 0.848 139 G HN 0.641 nan 8.290 nan 0.000 0.515 140 c N 0.262 119.093 118.600 0.387 0.000 2.607 140 c HA 0.641 5.211 4.570 0.000 0.000 0.350 140 c C -1.312 172.861 174.090 0.138 0.000 1.101 140 c CA -0.737 55.711 56.329 0.198 0.000 1.282 140 c CB 0.173 42.658 42.510 -0.042 0.000 1.825 140 c HN 0.781 nan 8.230 nan 0.000 0.460 141 L N 7.399 128.695 121.223 0.123 0.000 2.262 141 L HA 0.684 5.024 4.340 0.000 0.000 0.288 141 L C -0.596 176.292 176.870 0.030 0.000 1.035 141 L CA 0.109 55.024 54.840 0.126 0.000 0.820 141 L CB 1.346 43.540 42.059 0.225 0.000 1.204 141 L HN 0.531 nan 8.230 nan 0.000 0.424 142 V N 6.394 126.329 119.914 0.034 0.000 2.294 142 V HA 0.439 4.559 4.120 0.000 0.000 0.272 142 V C 0.048 176.211 176.094 0.115 0.000 1.027 142 V CA -0.607 61.692 62.300 -0.002 0.000 0.823 142 V CB 0.519 32.333 31.823 -0.014 0.000 1.030 142 V HN 0.821 nan 8.190 nan 0.000 0.457 143 K N 2.397 122.827 120.400 0.049 0.000 2.350 143 K HA 0.829 5.150 4.320 0.000 0.000 0.241 143 K C 0.543 177.200 176.600 0.095 0.000 0.994 143 K CA -0.314 56.037 56.287 0.108 0.000 0.839 143 K CB 2.087 34.658 32.500 0.119 0.000 1.244 143 K HN 0.786 nan 8.250 nan 0.000 0.443 144 G N 1.057 109.885 108.800 0.047 0.000 2.246 144 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 144 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 144 G C -0.535 174.414 174.900 0.081 0.000 1.055 144 G CA 0.966 46.083 45.100 0.028 0.000 0.851 144 G HN 0.753 nan 8.290 nan 0.000 0.500 145 Y N -2.162 118.155 120.300 0.030 0.000 2.568 145 Y HA 0.882 5.432 4.550 -0.000 0.000 0.327 145 Y C -0.327 175.718 175.900 0.241 0.000 1.163 145 Y CA -2.793 55.302 58.100 -0.009 0.000 1.219 145 Y CB 1.405 39.653 38.460 -0.353 0.000 1.308 145 Y HN 0.556 nan 8.280 nan 0.000 0.503 146 F N 2.680 122.827 119.950 0.328 0.000 2.680 146 F HA 0.554 5.081 4.527 0.000 0.000 0.315 146 F C -3.215 172.904 175.800 0.532 0.000 1.099 146 F CA -1.833 56.409 58.000 0.404 0.000 1.033 146 F CB 2.041 41.172 39.000 0.220 0.000 1.285 146 F HN 0.479 nan 8.300 nan 0.000 0.457 147 P HA 0.305 nan 4.420 nan 0.000 0.317 147 P C -1.106 176.204 177.300 0.016 0.000 1.301 147 P CA -0.323 62.353 63.100 -0.707 0.000 0.799 147 P CB 1.522 32.480 31.700 -1.236 0.000 1.344 148 E N 0.395 120.478 120.200 -0.195 0.000 2.390 148 E HA 0.232 4.582 4.350 0.000 0.000 0.261 148 E C -1.756 174.804 176.600 -0.066 0.000 1.076 148 E CA -0.977 55.331 56.400 -0.152 0.000 0.905 148 E CB 0.043 29.517 29.700 -0.378 0.000 0.984 148 E HN 0.417 nan 8.360 nan 0.000 0.427 149 P HA 0.421 nan 4.420 nan 0.000 0.317 149 P C -1.017 176.277 177.300 -0.010 0.000 1.301 149 P CA -0.600 62.489 63.100 -0.018 0.000 0.799 149 P CB 1.662 33.343 31.700 -0.032 0.000 1.344 150 V N -1.570 118.279 119.914 -0.109 0.000 3.087 150 V HA 0.511 4.631 4.120 0.000 0.000 0.306 150 V C -1.089 174.923 176.094 -0.136 0.000 1.187 150 V CA -0.337 61.843 62.300 -0.201 0.000 0.999 150 V CB 2.316 33.774 31.823 -0.608 0.000 1.049 150 V HN 0.620 nan 8.190 nan 0.000 0.431 151 T N 6.220 120.702 114.554 -0.119 0.000 2.829 151 T HA 0.691 5.041 4.350 0.000 0.000 0.280 151 T C -0.671 173.961 174.700 -0.114 0.000 0.999 151 T CA -0.162 61.885 62.100 -0.088 0.000 0.983 151 T CB 1.303 70.133 68.868 -0.063 0.000 0.968 151 T HN 0.728 nan 8.240 nan 0.000 0.446 161 S N -0.487 115.229 115.700 0.027 0.000 3.445 161 S HA -0.206 4.264 4.470 0.000 0.000 0.319 161 S C 1.298 175.912 174.600 0.023 0.000 1.209 161 S CA 1.897 60.104 58.200 0.012 0.000 0.934 161 S CB -1.320 61.889 63.200 0.014 0.000 0.999 161 S HN 1.115 nan 8.310 nan 0.000 0.582 162 G N -0.370 108.456 108.800 0.043 0.000 2.195 162 G HA2 -0.356 3.604 3.960 0.000 0.000 0.246 162 G HA3 -0.356 3.604 3.960 0.000 0.000 0.246 162 G C 1.012 175.944 174.900 0.054 0.000 0.984 162 G CA 1.020 46.149 45.100 0.048 0.000 0.633 162 G HN 1.622 nan 8.290 nan 0.000 0.525 163 S N -0.853 114.882 115.700 0.058 0.000 2.382 163 S HA 0.243 4.713 4.470 0.000 0.000 0.228 163 S C 1.087 175.722 174.600 0.058 0.000 1.027 163 S CA 1.403 59.634 58.200 0.051 0.000 0.991 163 S CB 0.122 63.353 63.200 0.052 0.000 0.823 163 S HN 1.350 nan 8.310 nan 0.000 0.469 164 L N 2.341 123.617 121.223 0.088 0.000 2.276 164 L HA 0.610 4.950 4.340 0.000 0.000 0.286 164 L C 0.246 177.169 176.870 0.088 0.000 1.024 164 L CA 0.189 55.077 54.840 0.080 0.000 0.826 164 L CB 1.551 43.674 42.059 0.108 0.000 1.211 164 L HN 0.278 nan 8.230 nan 0.000 0.422 165 S N 0.629 116.348 115.700 0.032 0.000 3.053 165 S HA 0.353 4.823 4.470 0.000 0.000 0.255 165 S C -0.054 174.522 174.600 -0.040 0.000 0.976 165 S CA -0.444 57.767 58.200 0.019 0.000 1.159 165 S CB -0.085 63.132 63.200 0.027 0.000 1.110 165 S HN 0.472 nan 8.310 nan 0.000 0.633 166 S N 1.824 117.486 115.700 -0.062 0.000 2.489 166 S HA 0.811 5.281 4.470 0.000 0.000 0.291 166 S C 0.724 175.243 174.600 -0.135 0.000 1.151 166 S CA 0.022 58.170 58.200 -0.087 0.000 1.082 166 S CB 0.940 64.104 63.200 -0.060 0.000 1.019 166 S HN 1.383 nan 8.310 nan 0.000 0.492 170 H N 1.516 120.557 119.070 -0.048 0.000 2.646 170 H HA 0.672 5.228 4.556 0.000 0.000 0.328 170 H C -0.390 174.878 175.328 -0.100 0.000 0.998 170 H CA -0.300 55.640 56.048 -0.180 0.000 1.225 170 H CB 1.954 31.535 29.762 -0.303 0.000 1.457 170 H HN 0.560 nan 8.280 nan 0.000 0.505 171 T N 4.882 119.411 114.554 -0.042 0.000 2.809 171 T HA 0.272 4.622 4.350 0.000 0.000 0.296 171 T C -0.442 174.247 174.700 -0.018 0.000 1.015 171 T CA -0.638 61.525 62.100 0.104 0.000 0.954 171 T CB -0.028 68.908 68.868 0.113 0.000 0.950 171 T HN 0.216 nan 8.240 nan 0.000 0.450 172 F N 3.318 123.342 119.950 0.123 0.000 2.380 172 F HA 0.456 4.984 4.527 0.000 0.000 0.325 172 F C -1.675 174.178 175.800 0.088 0.000 1.136 172 F CA -2.535 55.522 58.000 0.096 0.000 1.171 172 F CB -0.281 38.768 39.000 0.081 0.000 1.230 172 F HN 0.315 nan 8.300 nan 0.000 0.554 173 P HA 0.215 nan 4.420 nan 0.000 0.269 173 P C -0.933 176.483 177.300 0.195 0.000 1.209 173 P CA -0.231 62.973 63.100 0.174 0.000 0.776 173 P CB 0.501 32.283 31.700 0.137 0.000 0.876 174 A N 2.375 125.302 122.820 0.177 0.000 2.332 174 A HA 0.530 4.850 4.320 0.000 0.000 0.258 174 A C -0.057 177.655 177.584 0.213 0.000 1.087 174 A CA -0.206 51.957 52.037 0.210 0.000 0.802 174 A CB 0.126 19.268 19.000 0.237 0.000 1.042 174 A HN 0.456 nan 8.150 nan 0.000 0.489 175 V N -0.074 119.962 119.914 0.202 0.000 2.789 175 V HA 0.565 4.685 4.120 0.000 0.000 0.311 175 V C -0.283 175.851 176.094 0.067 0.000 1.073 175 V CA -0.904 61.486 62.300 0.150 0.000 0.921 175 V CB 1.497 33.364 31.823 0.074 0.000 1.009 175 V HN 0.774 nan 8.190 nan 0.000 0.426 176 L N 2.835 124.038 121.223 -0.035 0.000 2.485 176 L HA 0.185 4.525 4.340 0.000 0.000 0.279 176 L C 1.557 178.303 176.870 -0.207 0.000 1.124 176 L CA 0.139 54.787 54.840 -0.321 0.000 0.888 176 L CB 1.256 43.131 42.059 -0.307 0.000 1.217 176 L HN 1.018 nan 8.230 nan 0.000 0.464 177 Q N 3.129 122.796 119.800 -0.222 0.000 1.942 177 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 177 Q C 0.600 176.516 176.000 -0.139 0.000 0.987 177 Q CA 1.785 57.505 55.803 -0.138 0.000 0.844 177 Q CB 0.294 28.957 28.738 -0.124 0.000 0.911 177 Q HN 0.787 nan 8.270 nan 0.000 0.423 182 L N 0.368 121.391 121.223 -0.332 0.000 2.409 182 L HA 0.578 4.918 4.340 0.000 0.000 0.262 182 L C -1.148 175.441 176.870 -0.469 0.000 0.992 182 L CA -1.062 53.620 54.840 -0.263 0.000 0.817 182 L CB 1.720 43.695 42.059 -0.140 0.000 1.350 182 L HN -0.139 nan 8.230 nan 0.000 0.411 183 Y N -0.123 119.907 120.300 -0.451 0.000 2.387 183 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 183 Y C 0.237 175.712 175.900 -0.708 0.000 1.067 183 Y CA -0.443 57.268 58.100 -0.648 0.000 1.114 183 Y CB 2.295 40.186 38.460 -0.949 0.000 1.208 183 Y HN 0.372 nan 8.280 nan 0.000 0.458 184 T N 4.621 119.105 114.554 -0.116 0.000 2.876 184 T HA 0.664 5.014 4.350 0.000 0.000 0.289 184 T C -1.482 173.325 174.700 0.178 0.000 1.014 184 T CA -0.705 61.428 62.100 0.055 0.000 0.986 184 T CB 1.289 70.180 68.868 0.038 0.000 1.021 184 T HN 0.578 nan 8.240 nan 0.000 0.458 185 L N 2.157 123.530 121.223 0.250 0.000 2.434 185 L HA 0.870 5.210 4.340 0.000 0.000 0.260 185 L C -0.922 176.053 176.870 0.176 0.000 0.983 185 L CA -0.442 54.536 54.840 0.231 0.000 0.820 185 L CB 2.070 44.300 42.059 0.284 0.000 1.361 185 L HN 0.811 nan 8.230 nan 0.000 0.410 186 S N 1.770 117.583 115.700 0.188 0.000 2.632 186 S HA 0.866 5.336 4.470 0.000 0.000 0.289 186 S C -0.922 173.885 174.600 0.345 0.000 1.115 186 S CA -0.633 57.678 58.200 0.186 0.000 0.889 186 S CB 1.880 65.119 63.200 0.066 0.000 1.116 186 S HN 0.778 nan 8.310 nan 0.000 0.486 187 S N 0.367 116.290 115.700 0.372 0.000 2.541 187 S HA 0.805 5.275 4.470 0.000 0.000 0.271 187 S C -1.303 173.624 174.600 0.544 0.000 1.133 187 S CA -0.344 58.169 58.200 0.521 0.000 0.876 187 S CB 1.407 64.904 63.200 0.495 0.000 1.105 187 S HN 1.629 nan 8.310 nan 0.000 0.470 188 S N 1.799 117.760 115.700 0.435 0.000 2.549 188 S HA 0.830 5.301 4.470 0.000 0.000 0.280 188 S C -1.239 173.261 174.600 -0.166 0.000 1.109 188 S CA -0.744 57.543 58.200 0.145 0.000 0.905 188 S CB 1.514 64.823 63.200 0.182 0.000 1.081 188 S HN 1.143 nan 8.310 nan 0.000 0.477 189 V N 2.085 121.667 119.914 -0.553 0.000 2.638 189 V HA 0.717 4.838 4.120 0.000 0.000 0.306 189 V C -0.866 174.964 176.094 -0.440 0.000 1.052 189 V CA -0.052 61.852 62.300 -0.660 0.000 0.885 189 V CB 2.008 33.064 31.823 -1.278 0.000 0.999 189 V HN 1.130 nan 8.190 nan 0.000 0.424 190 T N 6.528 120.920 114.554 -0.270 0.000 2.829 190 T HA 0.741 5.091 4.350 0.000 0.000 0.282 190 T C -0.370 174.231 174.700 -0.164 0.000 0.990 190 T CA -0.183 61.807 62.100 -0.183 0.000 1.028 190 T CB 1.378 70.192 68.868 -0.089 0.000 0.951 190 T HN 1.194 nan 8.240 nan 0.000 0.460 191 V N 0.164 119.998 119.914 -0.134 0.000 3.181 191 V HA 0.730 4.850 4.120 0.000 0.000 0.308 191 V C -0.114 175.967 176.094 -0.022 0.000 1.214 191 V CA -1.167 61.088 62.300 -0.076 0.000 1.053 191 V CB 1.521 33.300 31.823 -0.074 0.000 1.069 191 V HN 0.740 nan 8.190 nan 0.000 0.441 192 T N 1.459 116.019 114.554 0.010 0.000 2.919 192 T HA 0.197 4.547 4.350 0.000 0.000 0.302 192 T C 1.416 176.157 174.700 0.068 0.000 1.031 192 T CA 0.610 62.728 62.100 0.030 0.000 1.127 192 T CB 1.165 70.049 68.868 0.028 0.000 0.952 192 T HN 0.902 nan 8.240 nan 0.000 0.540 193 S N 2.348 118.088 115.700 0.067 0.000 2.392 193 S HA -0.132 4.338 4.470 0.000 0.000 0.232 193 S C 1.621 176.281 174.600 0.101 0.000 1.041 193 S CA 1.200 59.458 58.200 0.096 0.000 1.026 193 S CB -0.356 62.885 63.200 0.068 0.000 0.845 193 S HN 0.940 nan 8.310 nan 0.000 0.465 197 W N 2.719 124.018 121.300 -0.002 0.000 2.915 197 W HA 0.639 5.300 4.660 0.000 0.000 0.337 197 W C -3.132 173.390 176.519 0.006 0.000 1.102 197 W CA -1.920 55.428 57.345 0.004 0.000 1.224 197 W CB 1.453 30.912 29.460 -0.001 0.000 1.416 197 W HN -0.161 nan 8.180 nan 0.000 0.503 201 Q N 2.370 122.183 119.800 0.020 0.000 2.260 201 Q HA 0.571 4.911 4.340 0.000 0.000 0.238 201 Q C -0.516 175.573 176.000 0.149 0.000 0.948 201 Q CA -0.272 55.577 55.803 0.076 0.000 0.895 201 Q CB 1.143 29.944 28.738 0.104 0.000 1.218 201 Q HN 0.529 nan 8.270 nan 0.000 0.470 202 S N 3.046 118.835 115.700 0.150 0.000 2.499 202 S HA 0.494 4.964 4.470 0.000 0.000 0.279 202 S C -0.287 174.475 174.600 0.270 0.000 1.219 202 S CA -0.724 57.607 58.200 0.218 0.000 1.062 202 S CB 0.479 63.764 63.200 0.142 0.000 0.978 202 S HN 0.532 nan 8.310 nan 0.000 0.489 203 I N 3.389 124.182 120.570 0.372 0.000 2.362 203 I HA 0.371 4.541 4.170 0.000 0.000 0.289 203 I C 0.165 176.480 176.117 0.331 0.000 0.994 203 I CA -0.313 61.173 61.300 0.309 0.000 1.158 203 I CB 1.993 40.101 38.000 0.179 0.000 1.315 203 I HN 0.685 nan 8.210 nan 0.000 0.451 207 N N 3.285 121.766 118.700 -0.364 0.000 2.417 207 N HA 0.769 5.510 4.740 0.000 0.000 0.274 207 N C -0.832 174.546 175.510 -0.220 0.000 0.987 207 N CA -0.522 52.397 53.050 -0.217 0.000 0.912 207 N CB 1.958 40.358 38.487 -0.143 0.000 1.177 207 N HN 0.517 nan 8.380 nan 0.000 0.490 208 V N 0.318 120.128 119.914 -0.173 0.000 3.001 208 V HA 0.963 5.083 4.120 0.000 0.000 0.314 208 V C -0.654 175.370 176.094 -0.117 0.000 1.099 208 V CA -0.950 61.252 62.300 -0.164 0.000 0.989 208 V CB 1.886 33.598 31.823 -0.185 0.000 1.040 208 V HN 0.764 nan 8.190 nan 0.000 0.434 209 A N 0.770 123.524 122.820 -0.110 0.000 2.513 209 A HA 0.647 4.967 4.320 0.000 0.000 0.296 209 A C -1.216 176.347 177.584 -0.035 0.000 1.052 209 A CA -0.445 51.553 52.037 -0.065 0.000 0.714 209 A CB 1.182 20.146 19.000 -0.060 0.000 1.279 209 A HN 1.018 nan 8.150 nan 0.000 0.397 210 H N 4.482 123.469 119.070 -0.139 0.000 2.632 210 H HA 0.288 4.844 4.556 0.000 0.000 0.258 210 H C -2.131 173.143 175.328 -0.090 0.000 1.278 210 H CA -2.181 53.778 56.048 -0.149 0.000 1.352 210 H CB 1.197 30.873 29.762 -0.143 0.000 1.418 210 H HN 0.380 nan 8.280 nan 0.000 0.513 211 P HA -0.302 nan 4.420 nan 0.000 0.214 211 P C 1.473 178.601 177.300 -0.287 0.000 1.164 211 P CA 2.584 65.575 63.100 -0.182 0.000 0.942 211 P CB 0.056 31.680 31.700 -0.126 0.000 0.791 212 A N -0.847 121.713 122.820 -0.433 0.000 2.117 212 A HA -0.231 4.089 4.320 0.000 0.000 0.224 212 A C 1.719 179.108 177.584 -0.325 0.000 1.167 212 A CA 2.472 54.273 52.037 -0.393 0.000 0.664 212 A CB -1.359 17.372 19.000 -0.449 0.000 0.811 212 A HN 0.417 nan 8.150 nan 0.000 0.470 213 S N -3.158 112.311 115.700 -0.385 0.000 2.902 213 S HA 0.388 4.858 4.470 0.000 0.000 0.250 213 S C 0.354 174.908 174.600 -0.078 0.000 1.046 213 S CA 0.600 58.712 58.200 -0.147 0.000 1.069 213 S CB -0.310 62.877 63.200 -0.022 0.000 0.967 213 S HN 0.712 nan 8.310 nan 0.000 0.530 214 S N 1.319 116.961 115.700 -0.096 0.000 3.405 214 S HA -0.153 4.317 4.470 0.000 0.000 0.378 214 S C 0.355 174.938 174.600 -0.028 0.000 1.012 214 S CA 1.265 59.432 58.200 -0.054 0.000 1.144 214 S CB -1.934 61.245 63.200 -0.036 0.000 0.903 214 S HN 0.822 nan 8.310 nan 0.000 0.470 215 T N 1.883 116.429 114.554 -0.015 0.000 2.837 215 T HA 0.547 4.897 4.350 0.000 0.000 0.285 215 T C 0.076 174.771 174.700 -0.007 0.000 0.984 215 T CA -0.360 61.747 62.100 0.012 0.000 1.049 215 T CB 1.366 70.273 68.868 0.065 0.000 0.947 215 T HN 0.240 nan 8.240 nan 0.000 0.472 216 K N 2.687 123.075 120.400 -0.020 0.000 2.729 216 K HA 0.466 4.786 4.320 0.000 0.000 0.269 216 K C -1.045 175.531 176.600 -0.040 0.000 1.065 216 K CA -0.496 55.770 56.287 -0.036 0.000 1.000 216 K CB 1.074 33.554 32.500 -0.034 0.000 1.283 216 K HN 0.518 nan 8.250 nan 0.000 0.491 217 V N -0.659 119.221 119.914 -0.057 0.000 3.019 217 V HA 0.743 4.863 4.120 0.000 0.000 0.317 217 V C -1.130 174.921 176.094 -0.072 0.000 1.094 217 V CA -0.509 61.757 62.300 -0.057 0.000 1.000 217 V CB 2.183 33.969 31.823 -0.061 0.000 1.060 217 V HN 0.565 nan 8.190 nan 0.000 0.443 218 D N 1.275 121.642 120.400 -0.055 0.000 2.819 218 D HA 0.652 5.292 4.640 0.000 0.000 0.232 218 D C -1.039 175.240 176.300 -0.034 0.000 1.160 218 D CA -0.391 53.575 54.000 -0.056 0.000 0.858 218 D CB 1.928 42.709 40.800 -0.032 0.000 1.610 218 D HN 0.565 nan 8.370 nan 0.000 0.481 219 K N 1.608 121.985 120.400 -0.038 0.000 2.578 219 K HA 0.299 4.619 4.320 0.000 0.000 0.250 219 K C -0.704 175.927 176.600 0.052 0.000 0.955 219 K CA -0.671 55.621 56.287 0.008 0.000 0.825 219 K CB 2.549 35.049 32.500 0.000 0.000 1.151 219 K HN 0.338 nan 8.250 nan 0.000 0.432 220 K N 3.567 124.021 120.400 0.090 0.000 2.185 220 K HA 0.290 4.610 4.320 0.000 0.000 0.271 220 K C -0.166 176.552 176.600 0.198 0.000 1.013 220 K CA -0.518 55.857 56.287 0.147 0.000 0.943 220 K CB 0.642 33.221 32.500 0.132 0.000 0.998 220 K HN 0.378 nan 8.250 nan 0.000 0.468 221 I N 4.056 124.800 120.570 0.289 0.000 2.304 221 I HA 0.231 4.401 4.170 0.000 0.000 0.291 221 I C -0.063 176.383 176.117 0.548 0.000 1.018 221 I CA -0.107 61.402 61.300 0.349 0.000 1.260 221 I CB 0.932 39.089 38.000 0.261 0.000 1.390 221 I HN 0.709 nan 8.210 nan 0.000 0.475 222 E N 6.440 126.894 120.200 0.424 0.000 2.277 222 E HA 0.535 4.885 4.350 0.000 0.000 0.266 222 E C -2.253 174.548 176.600 0.334 0.000 0.901 222 E CA -1.635 54.964 56.400 0.332 0.000 0.782 222 E CB 1.721 31.511 29.700 0.149 0.000 1.228 222 E HN 0.350 nan 8.360 nan 0.000 0.424 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.189 63.100 0.148 0.000 0.800 223 P CB 0.000 31.656 31.700 -0.074 0.000 0.726