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 1yee_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAE LVRPGASVKL ScKTSGYIFT SYWIHWVKQR AAAGLEWIAR DATA SEQUENCE IPGTGSSYYN VKFKGKATLT ADKSSSTAYM QLKSDDSAVY FcVRWGFIPL DATA SEQUENCE DYWGQGTLVT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.540 176.600 -0.100 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 V N 3.345 123.098 119.914 -0.267 0.000 2.540 2 V HA 0.162 4.094 4.120 -0.312 0.000 0.297 2 V C 0.409 176.338 176.094 -0.275 0.000 1.024 2 V CA 0.428 62.474 62.300 -0.423 0.000 1.105 2 V CB -0.079 31.020 31.823 -1.208 0.000 0.938 2 V HN 0.489 nan 8.190 nan 0.000 0.482 3 K N 4.969 125.313 120.400 -0.094 0.000 2.482 3 K HA 0.620 4.753 4.320 -0.312 0.000 0.251 3 K C -1.665 174.953 176.600 0.030 0.000 0.936 3 K CA -0.850 55.433 56.287 -0.006 0.000 0.791 3 K CB 2.353 34.855 32.500 0.003 0.000 1.213 3 K HN 0.352 nan 8.250 nan 0.000 0.428 4 L N 3.201 124.459 121.223 0.058 0.000 2.353 4 L HA 0.295 4.448 4.340 -0.312 0.000 0.270 4 L C -0.760 176.139 176.870 0.049 0.000 1.003 4 L CA -0.217 54.656 54.840 0.055 0.000 0.862 4 L CB 1.524 43.618 42.059 0.058 0.000 1.221 4 L HN 0.467 nan 8.230 nan 0.000 0.430 5 Q N 2.620 122.434 119.800 0.023 0.000 2.360 5 Q HA 0.357 4.509 4.340 -0.312 0.000 0.254 5 Q C -0.610 175.405 176.000 0.025 0.000 0.975 5 Q CA -0.142 55.677 55.803 0.026 0.000 0.912 5 Q CB 1.387 30.131 28.738 0.011 0.000 1.212 5 Q HN 0.450 nan 8.270 nan 0.000 0.452 6 E N 0.908 121.138 120.200 0.049 0.000 2.283 6 E HA 0.265 4.428 4.350 -0.312 0.000 0.271 6 E C -0.270 176.369 176.600 0.066 0.000 1.031 6 E CA -0.535 55.906 56.400 0.067 0.000 0.868 6 E CB 1.173 30.926 29.700 0.089 0.000 1.094 6 E HN 0.627 nan 8.360 nan 0.000 0.401 7 S N 0.633 116.383 115.700 0.083 0.000 2.587 7 S HA 0.205 4.488 4.470 -0.312 0.000 0.260 7 S C 0.688 175.321 174.600 0.055 0.000 1.353 7 S CA -0.666 57.575 58.200 0.069 0.000 0.995 7 S CB 0.562 63.814 63.200 0.087 0.000 0.912 7 S HN 0.613 nan 8.310 nan 0.000 0.568 8 G N -0.389 108.434 108.800 0.037 0.000 2.606 8 G HA2 0.488 4.261 3.960 -0.312 0.000 0.252 8 G HA3 0.488 4.261 3.960 -0.312 0.000 0.252 8 G C 0.211 175.124 174.900 0.022 0.000 1.206 8 G CA -0.451 44.662 45.100 0.021 0.000 0.861 8 G HN 1.174 nan 8.290 nan 0.000 0.561 9 A N 0.421 123.245 122.820 0.007 0.000 2.520 9 A HA 0.423 4.555 4.320 -0.312 0.000 0.235 9 A C 0.427 178.013 177.584 0.004 0.000 1.065 9 A CA 0.295 52.334 52.037 0.005 0.000 0.764 9 A CB 0.185 19.174 19.000 -0.019 0.000 1.002 9 A HN 0.591 nan 8.150 nan 0.000 0.502 10 E N 0.986 121.197 120.200 0.018 0.000 2.238 10 E HA 0.418 4.581 4.350 -0.312 0.000 0.267 10 E C -1.313 175.301 176.600 0.023 0.000 0.887 10 E CA -0.616 55.795 56.400 0.019 0.000 0.769 10 E CB 2.284 32.002 29.700 0.029 0.000 1.187 10 E HN 0.587 nan 8.360 nan 0.000 0.416 11 L N 2.862 124.099 121.223 0.024 0.000 2.305 11 L HA 0.472 4.625 4.340 -0.312 0.000 0.284 11 L C -1.231 175.675 176.870 0.061 0.000 1.013 11 L CA -0.716 54.154 54.840 0.050 0.000 0.819 11 L CB 1.223 43.314 42.059 0.053 0.000 1.227 11 L HN 0.252 nan 8.230 nan 0.000 0.417 12 V N 4.339 124.298 119.914 0.075 0.000 2.876 12 V HA 0.584 4.517 4.120 -0.312 0.000 0.312 12 V C -0.251 175.885 176.094 0.071 0.000 1.085 12 V CA -1.047 61.289 62.300 0.059 0.000 0.945 12 V CB 2.211 34.059 31.823 0.041 0.000 1.017 12 V HN 0.660 nan 8.190 nan 0.000 0.428 13 R N 2.459 122.991 120.500 0.054 0.000 2.459 13 R HA 0.457 4.609 4.340 -0.312 0.000 0.281 13 R C -2.621 173.702 176.300 0.039 0.000 1.050 13 R CA -2.537 53.593 56.100 0.050 0.000 1.055 13 R CB 0.492 30.814 30.300 0.037 0.000 1.045 13 R HN 0.397 nan 8.270 nan 0.000 0.495 14 P HA 0.023 nan 4.420 nan 0.000 0.267 14 P C 0.732 178.043 177.300 0.018 0.000 1.200 14 P CA 0.820 63.938 63.100 0.030 0.000 0.772 14 P CB 0.507 32.223 31.700 0.027 0.000 0.855 15 G N 0.744 109.552 108.800 0.014 0.000 2.304 15 G HA2 -0.251 3.522 3.960 -0.312 0.000 0.252 15 G HA3 -0.251 3.522 3.960 -0.312 0.000 0.252 15 G C 0.601 175.501 174.900 -0.000 0.000 1.014 15 G CA 0.247 45.350 45.100 0.005 0.000 0.619 15 G HN 0.860 nan 8.290 nan 0.000 0.525 16 A N -0.330 122.492 122.820 0.003 0.000 2.262 16 A HA 0.801 4.934 4.320 -0.312 0.000 0.273 16 A C 0.727 178.303 177.584 -0.013 0.000 1.202 16 A CA 1.129 53.163 52.037 -0.003 0.000 0.811 16 A CB 0.667 19.669 19.000 0.003 0.000 1.159 16 A HN 1.232 nan 8.150 nan 0.000 0.505 17 S N -2.111 113.575 115.700 -0.023 0.000 2.566 17 S HA 0.667 4.950 4.470 -0.312 0.000 0.298 17 S C -0.886 173.687 174.600 -0.045 0.000 1.083 17 S CA -0.299 57.877 58.200 -0.040 0.000 0.978 17 S CB 1.392 64.563 63.200 -0.048 0.000 1.073 17 S HN 1.250 nan 8.310 nan 0.000 0.491 18 V N 1.342 121.215 119.914 -0.069 0.000 2.876 18 V HA 0.680 4.613 4.120 -0.312 0.000 0.312 18 V C -0.755 175.281 176.094 -0.096 0.000 1.085 18 V CA -0.994 61.264 62.300 -0.069 0.000 0.945 18 V CB 1.817 33.596 31.823 -0.073 0.000 1.017 18 V HN 0.802 nan 8.190 nan 0.000 0.428 19 K N 3.458 123.820 120.400 -0.065 0.000 2.425 19 K HA 0.632 4.765 4.320 -0.312 0.000 0.259 19 K C -1.397 175.214 176.600 0.018 0.000 0.978 19 K CA -0.604 55.650 56.287 -0.055 0.000 0.883 19 K CB 1.278 33.739 32.500 -0.065 0.000 1.110 19 K HN 0.793 nan 8.250 nan 0.000 0.436 20 L N 3.226 124.437 121.223 -0.019 0.000 2.312 20 L HA 0.350 4.502 4.340 -0.312 0.000 0.281 20 L C 0.316 177.327 176.870 0.235 0.000 1.070 20 L CA -0.634 54.251 54.840 0.074 0.000 0.805 20 L CB 1.594 43.656 42.059 0.006 0.000 1.174 20 L HN 0.671 nan 8.230 nan 0.000 0.434 21 S N 1.040 116.893 115.700 0.255 0.000 2.578 21 S HA 0.538 4.821 4.470 -0.312 0.000 0.301 21 S C -0.681 174.012 174.600 0.156 0.000 1.091 21 S CA -0.809 57.475 58.200 0.140 0.000 1.032 21 S CB 1.964 65.170 63.200 0.009 0.000 1.064 21 S HN 0.696 nan 8.310 nan 0.000 0.508 22 c N 3.708 122.333 118.600 0.041 0.000 2.801 22 c HA 0.529 4.912 4.570 -0.312 0.000 0.296 22 c C -0.401 173.638 174.090 -0.085 0.000 1.054 22 c CA -0.680 55.653 56.329 0.006 0.000 1.442 22 c CB -0.375 42.123 42.510 -0.020 0.000 1.860 22 c HN 0.924 nan 8.230 nan 0.000 0.459 23 K N 3.542 123.884 120.400 -0.096 0.000 2.297 23 K HA 0.383 4.516 4.320 -0.312 0.000 0.286 23 K C 0.476 177.016 176.600 -0.100 0.000 1.053 23 K CA 0.376 56.577 56.287 -0.142 0.000 0.940 23 K CB 1.275 33.710 32.500 -0.108 0.000 1.019 23 K HN 0.861 nan 8.250 nan 0.000 0.475 24 T N -0.224 114.237 114.554 -0.156 0.000 2.945 24 T HA 0.677 4.840 4.350 -0.312 0.000 0.286 24 T C -0.254 174.363 174.700 -0.138 0.000 1.025 24 T CA -0.704 61.357 62.100 -0.065 0.000 1.039 24 T CB 1.402 70.310 68.868 0.067 0.000 1.068 24 T HN 0.493 nan 8.240 nan 0.000 0.497 25 S N -0.661 115.004 115.700 -0.059 0.000 2.565 25 S HA 0.680 4.963 4.470 -0.312 0.000 0.269 25 S C 0.607 175.198 174.600 -0.016 0.000 1.153 25 S CA -0.200 57.946 58.200 -0.091 0.000 0.835 25 S CB 0.991 64.151 63.200 -0.066 0.000 1.122 25 S HN 2.421 nan 8.310 nan 0.000 0.462 26 G N 0.240 109.018 108.800 -0.037 0.000 2.157 26 G HA2 -0.070 3.703 3.960 -0.312 0.000 0.248 26 G HA3 -0.070 3.703 3.960 -0.312 0.000 0.248 26 G C -0.306 174.664 174.900 0.116 0.000 0.979 26 G CA 0.948 46.059 45.100 0.018 0.000 0.650 26 G HN 2.225 nan 8.290 nan 0.000 0.529 27 Y N -2.263 118.016 120.300 -0.036 0.000 2.677 27 Y HA 0.704 5.107 4.550 -0.244 0.000 0.334 27 Y C -0.392 175.568 175.900 0.101 0.000 1.196 27 Y CA -2.410 55.703 58.100 0.022 0.000 1.059 27 Y CB 0.638 39.075 38.460 -0.039 0.000 1.315 27 Y HN 0.125 nan 8.280 nan 0.000 0.455 28 I N 4.004 124.673 120.570 0.164 0.000 2.406 28 I HA 0.009 3.992 4.170 -0.312 0.000 0.293 28 I C 0.893 177.048 176.117 0.063 0.000 1.101 28 I CA 0.190 61.530 61.300 0.066 0.000 1.334 28 I CB 0.202 38.265 38.000 0.104 0.000 1.421 28 I HN 0.780 nan 8.210 nan 0.000 0.513 29 F N 5.774 125.524 119.950 -0.334 0.000 2.087 29 F HA -0.324 4.012 4.527 -0.318 0.000 0.299 29 F C 2.622 178.417 175.800 -0.008 0.000 1.100 29 F CA 2.447 60.279 58.000 -0.279 0.000 1.226 29 F CB -0.383 38.463 39.000 -0.257 0.000 0.983 29 F HN 0.586 nan 8.300 nan 0.000 0.479 30 T N -3.243 111.255 114.554 -0.095 0.000 3.113 30 T HA -0.052 4.111 4.350 -0.312 0.000 0.263 30 T C 1.919 176.499 174.700 -0.201 0.000 1.143 30 T CA 1.125 63.087 62.100 -0.230 0.000 1.090 30 T CB -0.527 68.276 68.868 -0.108 0.000 0.922 30 T HN 0.234 nan 8.240 nan 0.000 0.521 31 S N -0.103 115.540 115.700 -0.095 0.000 2.501 31 S HA 0.290 4.573 4.470 -0.312 0.000 0.220 31 S C -0.432 173.947 174.600 -0.368 0.000 0.997 31 S CA -0.216 57.849 58.200 -0.225 0.000 0.919 31 S CB -0.097 62.953 63.200 -0.249 0.000 0.778 31 S HN 0.651 nan 8.310 nan 0.000 0.523 32 Y N -1.117 119.183 120.300 0.000 0.000 2.536 32 Y HA 0.443 4.835 4.550 -0.263 0.000 0.347 32 Y C -0.762 175.137 175.900 -0.002 0.000 1.000 32 Y CA -1.752 56.381 58.100 0.056 0.000 1.051 32 Y CB 0.764 39.302 38.460 0.131 0.000 1.259 32 Y HN 0.083 nan 8.280 nan 0.000 0.468 33 W N 3.571 125.026 121.300 0.258 0.000 2.218 33 W HA 0.454 4.913 4.660 -0.334 0.000 0.326 33 W C -0.593 176.049 176.519 0.205 0.000 1.276 33 W CA -0.161 57.284 57.345 0.167 0.000 1.210 33 W CB 0.422 29.984 29.460 0.170 0.000 1.143 33 W HN 0.083 nan 8.180 nan 0.000 0.563 34 I N 4.047 124.811 120.570 0.323 0.000 2.404 34 I HA 0.230 4.213 4.170 -0.312 0.000 0.293 34 I C 0.132 176.353 176.117 0.173 0.000 0.992 34 I CA -0.888 60.549 61.300 0.228 0.000 1.149 34 I CB 0.997 39.094 38.000 0.162 0.000 1.315 34 I HN 0.428 nan 8.210 nan 0.000 0.446 35 H N 4.063 123.163 119.070 0.050 0.000 2.573 35 H HA 0.338 4.715 4.556 -0.298 0.000 0.351 35 H C -1.422 173.791 175.328 -0.193 0.000 1.163 35 H CA -0.503 55.588 56.048 0.071 0.000 1.205 35 H CB 2.287 32.134 29.762 0.142 0.000 1.605 35 H HN 0.474 nan 8.280 nan 0.000 0.525 36 W N 1.354 122.619 121.300 -0.060 0.000 2.532 36 W HA 0.451 4.939 4.660 -0.287 0.000 0.321 36 W C -0.821 175.618 176.519 -0.133 0.000 1.037 36 W CA -0.427 56.874 57.345 -0.074 0.000 1.220 36 W CB 1.591 30.981 29.460 -0.117 0.000 1.361 36 W HN 0.148 nan 8.180 nan 0.000 0.468 37 V N 3.606 123.674 119.914 0.256 0.000 2.680 37 V HA 0.450 4.383 4.120 -0.312 0.000 0.309 37 V C -0.352 175.929 176.094 0.311 0.000 1.052 37 V CA -1.522 60.931 62.300 0.256 0.000 0.908 37 V CB 1.873 33.909 31.823 0.356 0.000 1.001 37 V HN 0.396 nan 8.190 nan 0.000 0.431 38 K N 3.486 123.975 120.400 0.149 0.000 2.182 38 K HA 0.600 4.733 4.320 -0.312 0.000 0.262 38 K C -0.900 175.720 176.600 0.034 0.000 0.957 38 K CA -0.563 55.696 56.287 -0.048 0.000 0.842 38 K CB 1.632 34.063 32.500 -0.114 0.000 1.099 38 K HN 0.771 nan 8.250 nan 0.000 0.438 39 Q N 4.132 123.898 119.800 -0.057 0.000 2.303 39 Q HA 0.246 4.399 4.340 -0.312 0.000 0.267 39 Q C -1.495 174.480 176.000 -0.042 0.000 1.011 39 Q CA -0.730 55.103 55.803 0.049 0.000 0.740 39 Q CB 1.522 30.401 28.738 0.235 0.000 1.250 39 Q HN 0.552 nan 8.270 nan 0.000 0.458 40 R N 2.158 122.656 120.500 -0.003 0.000 2.407 40 R HA 0.558 4.711 4.340 -0.312 0.000 0.303 40 R C -0.521 175.796 176.300 0.029 0.000 0.981 40 R CA -0.153 55.947 56.100 0.000 0.000 0.905 40 R CB 1.220 31.535 30.300 0.025 0.000 1.099 40 R HN 0.732 nan 8.270 nan 0.000 0.459 41 A N 3.343 126.182 122.820 0.032 0.000 2.888 41 A HA 0.249 4.382 4.320 -0.312 0.000 0.290 41 A C 0.398 178.009 177.584 0.044 0.000 1.736 41 A CA 1.194 53.256 52.037 0.042 0.000 1.244 41 A CB -0.809 18.221 19.000 0.050 0.000 0.973 41 A HN 0.832 nan 8.150 nan 0.000 0.595 42 A N 1.743 124.589 122.820 0.043 0.000 2.604 42 A HA 0.598 4.731 4.320 -0.312 0.000 0.206 42 A C 0.926 178.534 177.584 0.040 0.000 1.959 42 A CA 0.471 52.533 52.037 0.041 0.000 1.535 42 A CB -1.033 17.993 19.000 0.043 0.000 0.924 42 A HN 2.540 nan 8.150 nan 0.000 0.640 43 A N -0.961 121.882 122.820 0.039 0.000 2.744 43 A HA 0.045 4.178 4.320 -0.312 0.000 0.300 43 A C 1.288 178.895 177.584 0.039 0.000 1.512 43 A CA 1.762 53.819 52.037 0.033 0.000 0.851 43 A CB -1.599 17.415 19.000 0.023 0.000 0.987 43 A HN 2.293 nan 8.150 nan 0.000 0.507 44 G N -1.139 107.693 108.800 0.052 0.000 2.415 44 G HA2 0.598 4.371 3.960 -0.312 0.000 0.327 44 G HA3 0.598 4.371 3.960 -0.312 0.000 0.327 44 G C -0.623 174.327 174.900 0.083 0.000 1.182 44 G CA -0.740 44.397 45.100 0.062 0.000 0.924 44 G HN 0.546 nan 8.290 nan 0.000 0.470 45 L N 1.168 122.446 121.223 0.091 0.000 2.329 45 L HA 0.602 4.755 4.340 -0.312 0.000 0.279 45 L C -0.102 176.855 176.870 0.145 0.000 1.014 45 L CA -0.646 54.269 54.840 0.124 0.000 0.814 45 L CB 2.392 44.517 42.059 0.109 0.000 1.257 45 L HN 0.505 nan 8.230 nan 0.000 0.424 46 E N 1.644 121.947 120.200 0.172 0.000 2.275 46 E HA 0.191 4.354 4.350 -0.312 0.000 0.270 46 E C -1.878 174.845 176.600 0.205 0.000 0.882 46 E CA -0.741 55.784 56.400 0.209 0.000 0.758 46 E CB 1.977 31.823 29.700 0.244 0.000 1.195 46 E HN 0.466 nan 8.360 nan 0.000 0.419 47 W N 6.433 127.775 121.300 0.070 0.000 2.335 47 W HA 0.323 4.787 4.660 -0.326 0.000 0.306 47 W C -0.257 176.274 176.519 0.020 0.000 1.216 47 W CA -0.173 57.190 57.345 0.031 0.000 1.237 47 W CB 0.463 29.917 29.460 -0.009 0.000 1.243 47 W HN 0.642 nan 8.180 nan 0.000 0.493 48 I N 4.369 124.447 120.570 -0.821 0.000 2.499 48 I HA 0.355 4.338 4.170 -0.312 0.000 0.243 48 I C 1.083 176.519 176.117 -1.135 0.000 1.085 48 I CA 0.633 61.379 61.300 -0.923 0.000 1.422 48 I CB -0.335 37.189 38.000 -0.794 0.000 1.165 48 I HN 0.481 nan 8.210 nan 0.000 0.440 49 A N 0.434 122.429 122.820 -1.376 0.000 2.544 49 A HA 0.715 4.848 4.320 -0.312 0.000 0.291 49 A C -1.314 175.989 177.584 -0.469 0.000 1.055 49 A CA -0.738 50.654 52.037 -1.076 0.000 0.651 49 A CB 1.087 19.672 19.000 -0.693 0.000 1.296 49 A HN 0.254 nan 8.150 nan 0.000 0.431 50 R N 0.360 120.796 120.500 -0.106 0.000 2.771 50 R HA 0.922 5.075 4.340 -0.312 0.000 0.274 50 R C -0.892 175.565 176.300 0.261 0.000 0.987 50 R CA -0.588 55.547 56.100 0.059 0.000 0.908 50 R CB 1.708 31.920 30.300 -0.148 0.000 1.213 50 R HN 0.979 nan 8.270 nan 0.000 0.468 51 I N 0.257 121.049 120.570 0.370 0.000 3.939 51 I HA 0.537 4.520 4.170 -0.312 0.000 0.268 51 I C -2.383 173.699 176.117 -0.058 0.000 1.087 51 I CA -2.017 59.421 61.300 0.230 0.000 1.350 51 I CB 2.914 40.973 38.000 0.098 0.000 1.285 51 I HN 0.555 nan 8.210 nan 0.000 0.417 52 P HA 0.258 nan 4.420 nan 0.000 0.474 52 P C 0.606 177.702 177.300 -0.340 0.000 1.161 52 P CA 0.281 63.092 63.100 -0.482 0.000 1.921 52 P CB 1.051 32.086 31.700 -1.108 0.000 1.367 53 G N 0.450 109.040 108.800 -0.351 0.000 2.443 53 G HA2 -0.156 3.617 3.960 -0.312 0.000 0.219 53 G HA3 -0.156 3.617 3.960 -0.312 0.000 0.219 53 G C 1.140 175.940 174.900 -0.167 0.000 1.131 53 G CA 1.935 46.899 45.100 -0.227 0.000 0.775 53 G HN 0.384 nan 8.290 nan 0.000 0.547 54 T N -4.812 109.625 114.554 -0.195 0.000 2.986 54 T HA 0.411 4.574 4.350 -0.312 0.000 0.264 54 T C 1.764 176.403 174.700 -0.101 0.000 0.964 54 T CA 0.890 62.916 62.100 -0.125 0.000 0.895 54 T CB 0.567 69.367 68.868 -0.114 0.000 1.163 54 T HN 1.310 nan 8.240 nan 0.000 0.517 55 G N 1.578 110.298 108.800 -0.134 0.000 2.159 55 G HA2 -0.274 3.499 3.960 -0.312 0.000 0.256 55 G HA3 -0.274 3.499 3.960 -0.312 0.000 0.256 55 G C 0.206 175.064 174.900 -0.069 0.000 0.977 55 G CA 0.290 45.343 45.100 -0.078 0.000 0.652 55 G HN 1.007 nan 8.290 nan 0.000 0.531 56 S N 0.307 115.945 115.700 -0.104 0.000 2.498 56 S HA 0.589 4.872 4.470 -0.312 0.000 0.281 56 S C 0.543 175.153 174.600 0.018 0.000 1.265 56 S CA 0.834 59.009 58.200 -0.042 0.000 1.071 56 S CB 0.536 63.758 63.200 0.038 0.000 0.894 56 S HN 0.691 nan 8.310 nan 0.000 0.491 57 S N 3.795 119.453 115.700 -0.070 0.000 2.536 57 S HA 0.629 4.912 4.470 -0.312 0.000 0.298 57 S C -1.600 172.758 174.600 -0.403 0.000 1.083 57 S CA -0.476 57.662 58.200 -0.104 0.000 0.995 57 S CB 0.941 64.067 63.200 -0.123 0.000 1.058 57 S HN 0.715 nan 8.310 nan 0.000 0.488 58 Y N 0.955 121.216 120.300 -0.066 0.000 2.391 58 Y HA 0.537 4.899 4.550 -0.313 0.000 0.341 58 Y C -0.953 174.841 175.900 -0.177 0.000 0.965 58 Y CA -0.735 57.378 58.100 0.021 0.000 1.067 58 Y CB 1.183 39.720 38.460 0.129 0.000 1.199 58 Y HN 0.592 nan 8.280 nan 0.000 0.450 59 Y N 1.286 121.755 120.300 0.282 0.000 2.429 59 Y HA 0.299 4.666 4.550 -0.305 0.000 0.342 59 Y C 0.100 176.164 175.900 0.274 0.000 1.004 59 Y CA -1.346 56.852 58.100 0.163 0.000 1.075 59 Y CB 1.348 39.867 38.460 0.099 0.000 1.214 59 Y HN 0.540 nan 8.280 nan 0.000 0.455 60 N N 1.198 120.131 118.700 0.387 0.000 2.470 60 N HA 0.025 4.578 4.740 -0.312 0.000 0.268 60 N C 0.690 176.429 175.510 0.382 0.000 1.136 60 N CA 0.142 53.483 53.050 0.484 0.000 0.961 60 N CB 1.385 40.196 38.487 0.539 0.000 1.067 60 N HN 0.536 nan 8.380 nan 0.000 0.468 61 V N 4.373 124.450 119.914 0.272 0.000 2.453 61 V HA -0.252 3.681 4.120 -0.312 0.000 0.252 61 V C 2.119 178.256 176.094 0.070 0.000 1.068 61 V CA 1.598 63.993 62.300 0.159 0.000 1.070 61 V CB -0.606 31.284 31.823 0.112 0.000 0.664 61 V HN 0.694 nan 8.190 nan 0.000 0.461 62 K N -0.393 120.024 120.400 0.028 0.000 2.211 62 K HA -0.123 4.010 4.320 -0.312 0.000 0.204 62 K C 1.578 177.880 176.600 -0.497 0.000 1.047 62 K CA 1.654 57.790 56.287 -0.252 0.000 0.935 62 K CB -0.209 32.045 32.500 -0.410 0.000 0.728 62 K HN 0.551 nan 8.250 nan 0.000 0.452 63 F N 0.671 120.663 119.950 0.069 0.000 2.678 63 F HA 0.189 4.532 4.527 -0.306 0.000 0.305 63 F C 0.357 176.154 175.800 -0.005 0.000 1.090 63 F CA -0.479 57.548 58.000 0.044 0.000 1.272 63 F CB 0.305 39.342 39.000 0.062 0.000 1.060 63 F HN -0.321 nan 8.300 nan 0.000 0.576 64 K N 0.590 121.039 120.400 0.082 0.000 2.436 64 K HA 0.342 4.475 4.320 -0.312 0.000 0.282 64 K C 1.122 177.666 176.600 -0.094 0.000 1.044 64 K CA 1.156 57.406 56.287 -0.062 0.000 1.028 64 K CB 0.138 32.619 32.500 -0.031 0.000 0.919 64 K HN 0.382 nan 8.250 nan 0.000 0.474 65 G N 3.302 112.004 108.800 -0.163 0.000 2.399 65 G HA2 -0.317 3.456 3.960 -0.312 0.000 0.216 65 G HA3 -0.317 3.456 3.960 -0.312 0.000 0.216 65 G C 1.007 175.859 174.900 -0.081 0.000 1.096 65 G CA 0.367 45.398 45.100 -0.116 0.000 0.650 65 G HN 0.570 nan 8.290 nan 0.000 0.512 66 K N 1.529 121.910 120.400 -0.031 0.000 2.031 66 K HA 0.588 4.721 4.320 -0.312 0.000 0.205 66 K C 1.392 177.994 176.600 0.003 0.000 1.049 66 K CA 1.875 58.172 56.287 0.017 0.000 0.939 66 K CB -0.276 32.288 32.500 0.107 0.000 0.717 66 K HN 1.045 nan 8.250 nan 0.000 0.438 67 A N -0.407 122.427 122.820 0.023 0.000 2.320 67 A HA 0.626 4.759 4.320 -0.312 0.000 0.334 67 A C -1.017 176.551 177.584 -0.028 0.000 1.147 67 A CA -0.517 51.513 52.037 -0.012 0.000 0.820 67 A CB 1.439 20.467 19.000 0.046 0.000 1.218 67 A HN 0.188 nan 8.150 nan 0.000 0.482 68 T N 2.491 117.032 114.554 -0.021 0.000 3.170 68 T HA 0.421 4.584 4.350 -0.312 0.000 0.315 68 T C -0.673 174.046 174.700 0.031 0.000 0.967 68 T CA -0.258 61.865 62.100 0.038 0.000 1.024 68 T CB 0.433 69.270 68.868 -0.051 0.000 1.018 68 T HN 0.493 nan 8.240 nan 0.000 0.449 69 L N 3.783 125.095 121.223 0.147 0.000 2.334 69 L HA 0.758 4.911 4.340 -0.312 0.000 0.277 69 L C 0.751 177.675 176.870 0.091 0.000 1.075 69 L CA -0.662 54.194 54.840 0.027 0.000 0.804 69 L CB 1.206 43.253 42.059 -0.020 0.000 1.174 69 L HN 0.756 nan 8.230 nan 0.000 0.438 70 T N -0.539 114.094 114.554 0.133 0.000 2.864 70 T HA 0.846 5.009 4.350 -0.312 0.000 0.299 70 T C -0.851 174.028 174.700 0.298 0.000 1.166 70 T CA -0.871 61.329 62.100 0.167 0.000 1.007 70 T CB 2.363 71.297 68.868 0.110 0.000 1.219 70 T HN 0.738 nan 8.240 nan 0.000 0.506 71 A N 0.927 123.915 122.820 0.281 0.000 2.455 71 A HA 0.686 4.819 4.320 -0.312 0.000 0.300 71 A C -1.514 176.284 177.584 0.356 0.000 1.040 71 A CA -0.715 51.547 52.037 0.374 0.000 0.697 71 A CB 1.770 20.927 19.000 0.263 0.000 1.265 71 A HN 0.847 nan 8.150 nan 0.000 0.407 72 D N 1.933 122.563 120.400 0.383 0.000 2.473 72 D HA 0.304 4.757 4.640 -0.312 0.000 0.226 72 D C 0.866 177.286 176.300 0.200 0.000 1.089 72 D CA -0.202 53.949 54.000 0.252 0.000 0.883 72 D CB 0.844 41.791 40.800 0.244 0.000 1.029 72 D HN 0.470 nan 8.370 nan 0.000 0.517 73 K N 1.096 121.648 120.400 0.252 0.000 2.152 73 K HA -0.159 3.974 4.320 -0.312 0.000 0.206 73 K C 1.886 178.529 176.600 0.072 0.000 1.048 73 K CA 1.481 57.918 56.287 0.250 0.000 0.933 73 K CB 0.046 32.655 32.500 0.181 0.000 0.721 73 K HN 0.469 nan 8.250 nan 0.000 0.447 74 S N 0.760 116.478 115.700 0.031 0.000 2.355 74 S HA -0.124 4.159 4.470 -0.312 0.000 0.222 74 S C 2.044 176.601 174.600 -0.071 0.000 1.031 74 S CA 1.468 59.660 58.200 -0.012 0.000 0.993 74 S CB -0.303 62.898 63.200 0.001 0.000 0.859 74 S HN 0.300 nan 8.310 nan 0.000 0.453 75 S N 0.099 115.742 115.700 -0.095 0.000 2.575 75 S HA 0.309 4.592 4.470 -0.312 0.000 0.215 75 S C 0.646 175.049 174.600 -0.328 0.000 0.966 75 S CA 0.296 58.406 58.200 -0.150 0.000 0.911 75 S CB -0.451 62.702 63.200 -0.079 0.000 0.780 75 S HN 0.491 nan 8.310 nan 0.000 0.514 76 S N 0.902 116.268 115.700 -0.557 0.000 3.641 76 S HA -0.120 4.163 4.470 -0.312 0.000 0.346 76 S C -0.119 173.739 174.600 -1.236 0.000 1.074 76 S CA 0.954 58.370 58.200 -1.307 0.000 1.026 76 S CB -2.122 60.590 63.200 -0.814 0.000 0.908 76 S HN 0.794 nan 8.310 nan 0.000 0.479 77 T N 1.530 115.618 114.554 -0.777 0.000 2.792 77 T HA 0.714 4.877 4.350 -0.312 0.000 0.280 77 T C 0.152 174.699 174.700 -0.256 0.000 0.990 77 T CA 0.122 61.936 62.100 -0.477 0.000 0.960 77 T CB 1.812 70.413 68.868 -0.446 0.000 0.939 77 T HN 0.531 nan 8.240 nan 0.000 0.439 78 A N 3.015 125.797 122.820 -0.064 0.000 2.282 78 A HA 0.872 5.005 4.320 -0.312 0.000 0.319 78 A C -1.423 176.155 177.584 -0.009 0.000 1.121 78 A CA -0.572 51.589 52.037 0.207 0.000 0.836 78 A CB 0.610 19.873 19.000 0.438 0.000 1.146 78 A HN 0.814 nan 8.150 nan 0.000 0.494 79 Y N -0.681 119.796 120.300 0.294 0.000 2.553 79 Y HA 0.643 5.009 4.550 -0.307 0.000 0.347 79 Y C -0.163 175.599 175.900 -0.229 0.000 1.019 79 Y CA -0.584 57.575 58.100 0.098 0.000 1.032 79 Y CB 2.447 40.922 38.460 0.024 0.000 1.284 79 Y HN 0.699 nan 8.280 nan 0.000 0.466 80 M N 2.981 122.349 119.600 -0.387 0.000 2.204 80 M HA 0.397 4.690 4.480 -0.312 0.000 0.293 80 M C -1.570 174.478 176.300 -0.420 0.000 0.994 80 M CA -0.400 54.464 55.300 -0.727 0.000 0.925 80 M CB 1.729 33.335 32.600 -1.657 0.000 1.577 80 M HN 0.869 nan 8.290 nan 0.000 0.439 81 Q N 4.009 123.645 119.800 -0.273 0.000 2.204 81 Q HA 0.896 5.049 4.340 -0.312 0.000 0.254 81 Q C -1.829 174.050 176.000 -0.201 0.000 0.981 81 Q CA -0.654 55.029 55.803 -0.200 0.000 0.897 81 Q CB 1.692 30.348 28.738 -0.136 0.000 1.273 81 Q HN 0.843 nan 8.270 nan 0.000 0.464 82 L N 1.586 122.816 121.223 0.012 0.000 2.731 82 L HA 0.428 4.581 4.340 -0.312 0.000 0.256 82 L C -1.568 175.325 176.870 0.037 0.000 0.947 82 L CA -0.863 53.995 54.840 0.031 0.000 0.914 82 L CB 2.091 44.168 42.059 0.031 0.000 1.470 82 L HN 0.748 nan 8.230 nan 0.000 0.421 83 K N -1.333 119.098 120.400 0.053 0.000 2.509 83 K HA 0.535 4.668 4.320 -0.312 0.000 0.266 83 K C 0.579 177.220 176.600 0.068 0.000 0.987 83 K CA -0.263 56.054 56.287 0.050 0.000 0.868 83 K CB 1.961 34.485 32.500 0.040 0.000 1.421 83 K HN 0.483 nan 8.250 nan 0.000 0.444 84 S N 0.101 115.839 115.700 0.063 0.000 2.387 84 S HA -0.224 4.059 4.470 -0.312 0.000 0.230 84 S C 0.935 175.587 174.600 0.086 0.000 1.035 84 S CA 1.738 59.984 58.200 0.076 0.000 1.014 84 S CB -0.655 62.582 63.200 0.062 0.000 0.836 84 S HN 0.667 nan 8.310 nan 0.000 0.466 85 D N 1.738 122.184 120.400 0.076 0.000 2.392 85 D HA -0.014 4.439 4.640 -0.312 0.000 0.228 85 D C 0.656 177.026 176.300 0.116 0.000 1.003 85 D CA 0.687 54.736 54.000 0.083 0.000 0.917 85 D CB -0.291 40.548 40.800 0.065 0.000 0.890 85 D HN 0.520 nan 8.370 nan 0.000 0.532 86 D N 0.013 120.496 120.400 0.139 0.000 2.350 86 D HA 0.002 4.455 4.640 -0.312 0.000 0.213 86 D C 0.192 176.638 176.300 0.243 0.000 1.031 86 D CA 0.198 54.326 54.000 0.213 0.000 0.861 86 D CB 0.237 41.153 40.800 0.195 0.000 0.926 86 D HN -0.077 nan 8.370 nan 0.000 0.520 87 S N 0.811 116.612 115.700 0.167 0.000 2.515 87 S HA 0.458 4.741 4.470 -0.312 0.000 0.285 87 S C 0.388 175.045 174.600 0.096 0.000 1.265 87 S CA -0.223 58.068 58.200 0.152 0.000 1.079 87 S CB 1.129 64.407 63.200 0.130 0.000 0.877 87 S HN 0.363 nan 8.310 nan 0.000 0.493 88 A N 3.064 125.919 122.820 0.058 0.000 2.428 88 A HA 0.619 4.752 4.320 -0.312 0.000 0.304 88 A C -1.620 175.852 177.584 -0.187 0.000 1.085 88 A CA -0.724 51.242 52.037 -0.118 0.000 0.605 88 A CB 0.545 19.366 19.000 -0.299 0.000 1.393 88 A HN 0.552 nan 8.150 nan 0.000 0.541 89 V N 0.862 120.585 119.914 -0.318 0.000 2.384 89 V HA 0.531 4.464 4.120 -0.312 0.000 0.287 89 V C -1.433 174.325 176.094 -0.560 0.000 1.020 89 V CA -0.204 61.891 62.300 -0.342 0.000 0.850 89 V CB 0.867 32.477 31.823 -0.355 0.000 0.987 89 V HN 0.644 nan 8.190 nan 0.000 0.436 90 Y N 4.518 124.696 120.300 -0.202 0.000 2.331 90 Y HA 0.646 5.007 4.550 -0.315 0.000 0.338 90 Y C -0.233 175.606 175.900 -0.102 0.000 0.992 90 Y CA -0.589 57.493 58.100 -0.031 0.000 1.121 90 Y CB 1.302 39.858 38.460 0.158 0.000 1.184 90 Y HN 0.496 nan 8.280 nan 0.000 0.469 91 F N 2.245 122.380 119.950 0.309 0.000 2.450 91 F HA 0.573 4.921 4.527 -0.299 0.000 0.332 91 F C 0.091 175.760 175.800 -0.217 0.000 1.093 91 F CA -1.257 56.830 58.000 0.144 0.000 1.003 91 F CB 1.099 40.285 39.000 0.310 0.000 1.151 91 F HN 0.503 nan 8.300 nan 0.000 0.474 92 c N 1.376 119.760 118.600 -0.360 0.000 2.376 92 c HA 0.970 5.353 4.570 -0.312 0.000 0.335 92 c C -0.569 173.245 174.090 -0.461 0.000 1.229 92 c CA -1.045 54.706 56.329 -0.964 0.000 1.867 92 c CB 0.452 42.205 42.510 -1.262 0.000 2.319 92 c HN 0.601 nan 8.230 nan 0.000 0.515 93 V N 3.242 122.863 119.914 -0.489 0.000 2.686 93 V HA 0.541 4.474 4.120 -0.312 0.000 0.306 93 V C -0.046 175.920 176.094 -0.213 0.000 1.065 93 V CA -0.540 61.432 62.300 -0.547 0.000 0.894 93 V CB 1.632 32.861 31.823 -0.990 0.000 1.004 93 V HN 0.943 nan 8.190 nan 0.000 0.424 94 R N 3.154 123.557 120.500 -0.162 0.000 2.825 94 R HA 0.110 4.263 4.340 -0.312 0.000 0.261 94 R C 1.076 177.366 176.300 -0.017 0.000 1.341 94 R CA -0.355 55.716 56.100 -0.050 0.000 1.353 94 R CB 0.146 30.307 30.300 -0.233 0.000 1.191 94 R HN 1.034 nan 8.270 nan 0.000 0.590 95 W N 3.791 125.001 121.300 -0.150 0.000 2.305 95 W HA -0.260 4.361 4.660 -0.065 0.000 0.308 95 W C 0.810 177.304 176.519 -0.042 0.000 1.226 95 W CA 2.385 59.618 57.345 -0.187 0.000 1.253 95 W CB 0.260 29.495 29.460 -0.375 0.000 1.146 95 W HN 0.767 nan 8.180 nan 0.000 0.507 96 G N -0.717 108.113 108.800 0.050 0.000 2.194 96 G HA2 -0.335 3.438 3.960 -0.312 0.000 0.236 96 G HA3 -0.335 3.438 3.960 -0.312 0.000 0.236 96 G C -0.101 174.865 174.900 0.110 0.000 0.987 96 G CA 0.023 45.111 45.100 -0.021 0.000 0.635 96 G HN 0.255 nan 8.290 nan 0.000 0.520 97 F N 3.541 123.519 119.950 0.048 0.000 2.467 97 F HA 0.583 4.901 4.527 -0.349 0.000 0.362 97 F C 0.370 176.287 175.800 0.195 0.000 1.090 97 F CA -1.601 56.461 58.000 0.103 0.000 1.202 97 F CB 0.362 39.477 39.000 0.192 0.000 1.113 97 F HN 0.041 nan 8.300 nan 0.000 0.541 98 I N 9.205 129.456 120.570 -0.532 0.000 2.337 98 I HA 0.200 4.183 4.170 -0.312 0.000 0.285 98 I C -2.013 173.610 176.117 -0.823 0.000 1.041 98 I CA -2.037 59.013 61.300 -0.417 0.000 1.199 98 I CB 0.926 38.809 38.000 -0.195 0.000 1.370 98 I HN 0.434 nan 8.210 nan 0.000 0.470 99 P HA -0.093 nan 4.420 nan 0.000 0.303 99 P C 0.786 177.949 177.300 -0.229 0.000 1.438 99 P CA 0.431 63.251 63.100 -0.468 0.000 0.737 99 P CB -0.235 31.423 31.700 -0.071 0.000 1.402 100 L N 1.237 122.385 121.223 -0.126 0.000 2.605 100 L HA -0.079 4.074 4.340 -0.312 0.000 0.296 100 L C 0.674 177.374 176.870 -0.283 0.000 1.255 100 L CA 1.014 55.716 54.840 -0.230 0.000 0.879 100 L CB 0.223 42.136 42.059 -0.244 0.000 1.124 100 L HN 0.173 nan 8.230 nan 0.000 0.507 101 D N 3.891 124.077 120.400 -0.358 0.000 2.255 101 D HA 0.206 4.659 4.640 -0.312 0.000 0.249 101 D C -1.103 175.025 176.300 -0.287 0.000 1.078 101 D CA -0.083 53.763 54.000 -0.256 0.000 0.896 101 D CB 0.968 41.678 40.800 -0.149 0.000 1.194 101 D HN 0.258 nan 8.370 nan 0.000 0.429 102 Y N 0.142 120.386 120.300 -0.093 0.000 2.391 102 Y HA 0.386 4.743 4.550 -0.322 0.000 0.341 102 Y C -0.714 175.153 175.900 -0.056 0.000 0.965 102 Y CA -0.984 57.113 58.100 -0.006 0.000 1.067 102 Y CB 1.686 40.083 38.460 -0.105 0.000 1.199 102 Y HN 0.339 nan 8.280 nan 0.000 0.450 103 W N 1.281 122.635 121.300 0.089 0.000 2.689 103 W HA 0.692 5.149 4.660 -0.338 0.000 0.340 103 W C 0.386 176.962 176.519 0.095 0.000 1.060 103 W CA -1.033 56.344 57.345 0.052 0.000 1.218 103 W CB 1.476 30.904 29.460 -0.054 0.000 1.410 103 W HN 0.672 nan 8.180 nan 0.000 0.528 104 G N 1.233 110.206 108.800 0.289 0.000 2.562 104 G HA2 0.222 3.995 3.960 -0.312 0.000 0.275 104 G HA3 0.222 3.995 3.960 -0.312 0.000 0.275 104 G C 0.640 175.758 174.900 0.363 0.000 1.196 104 G CA -0.407 44.833 45.100 0.233 0.000 0.908 104 G HN 0.514 nan 8.290 nan 0.000 0.524 105 Q N -0.158 119.794 119.800 0.255 0.000 2.436 105 Q HA 0.211 4.364 4.340 -0.312 0.000 0.209 105 Q C 0.824 176.987 176.000 0.271 0.000 0.965 105 Q CA 0.991 56.951 55.803 0.262 0.000 0.910 105 Q CB -0.366 28.462 28.738 0.150 0.000 0.980 105 Q HN 1.848 nan 8.270 nan 0.000 0.491 106 G N 0.126 109.025 108.800 0.166 0.000 2.788 106 G HA2 -0.110 3.663 3.960 -0.312 0.000 0.686 106 G HA3 -0.110 3.663 3.960 -0.312 0.000 0.686 106 G C -0.974 173.876 174.900 -0.084 0.000 1.147 106 G CA -0.297 44.683 45.100 -0.200 0.000 0.755 106 G HN 0.179 nan 8.290 nan 0.000 0.634 107 T N 3.186 117.702 114.554 -0.063 0.000 2.815 107 T HA 0.546 4.709 4.350 -0.312 0.000 0.289 107 T C 0.275 175.004 174.700 0.048 0.000 1.000 107 T CA -0.601 61.523 62.100 0.040 0.000 0.958 107 T CB 1.424 70.370 68.868 0.130 0.000 0.944 107 T HN 0.803 nan 8.240 nan 0.000 0.442 108 L N 5.414 126.649 121.223 0.019 0.000 2.281 108 L HA 0.588 4.741 4.340 -0.312 0.000 0.285 108 L C -0.985 175.929 176.870 0.074 0.000 1.074 108 L CA -0.337 54.518 54.840 0.025 0.000 0.817 108 L CB 0.644 42.696 42.059 -0.012 0.000 1.168 108 L HN 0.365 nan 8.230 nan 0.000 0.434 109 V N 4.648 124.645 119.914 0.138 0.000 2.417 109 V HA 0.381 4.314 4.120 -0.312 0.000 0.291 109 V C 0.154 176.324 176.094 0.127 0.000 1.024 109 V CA -0.396 61.991 62.300 0.145 0.000 0.861 109 V CB 1.958 33.919 31.823 0.230 0.000 0.985 109 V HN 0.835 nan 8.190 nan 0.000 0.436 110 T N 4.685 119.296 114.554 0.096 0.000 2.772 110 T HA 0.452 4.615 4.350 -0.312 0.000 0.288 110 T C -0.330 174.450 174.700 0.134 0.000 0.994 110 T CA -0.305 61.864 62.100 0.116 0.000 0.951 110 T CB 1.370 70.285 68.868 0.079 0.000 0.933 110 T HN 0.318 nan 8.240 nan 0.000 0.447 111 V N 3.710 123.710 119.914 0.143 0.000 2.318 111 V HA 0.716 4.649 4.120 -0.312 0.000 0.271 111 V C 0.186 176.365 176.094 0.143 0.000 1.030 111 V CA -0.257 62.117 62.300 0.125 0.000 0.844 111 V CB 0.892 32.777 31.823 0.104 0.000 1.015 111 V HN 0.916 nan 8.190 nan 0.000 0.460 112 S N 2.961 118.755 115.700 0.156 0.000 2.588 112 S HA 0.454 4.737 4.470 -0.312 0.000 0.269 112 S C 0.540 175.205 174.600 0.108 0.000 1.157 112 S CA 0.163 58.452 58.200 0.147 0.000 0.824 112 S CB 2.203 65.569 63.200 0.275 0.000 1.126 112 S HN 0.852 nan 8.310 nan 0.000 0.464 113 S N 1.317 117.042 115.700 0.043 0.000 2.539 113 S HA 0.533 4.816 4.470 -0.312 0.000 0.221 113 S C 0.721 175.312 174.600 -0.014 0.000 0.987 113 S CA 0.223 58.437 58.200 0.024 0.000 0.929 113 S CB -0.022 63.180 63.200 0.003 0.000 0.832 113 S HN 1.159 nan 8.310 nan 0.000 0.492 114 A N 2.882 125.651 122.820 -0.085 0.000 2.445 114 A HA 0.422 4.555 4.320 -0.312 0.000 0.242 114 A C 0.518 178.071 177.584 -0.053 0.000 1.075 114 A CA -0.469 51.413 52.037 -0.259 0.000 0.777 114 A CB 0.168 18.641 19.000 -0.877 0.000 1.013 114 A HN 0.640 nan 8.150 nan 0.000 0.493 115 K N 1.654 122.034 120.400 -0.033 0.000 2.098 115 K HA 0.356 4.489 4.320 -0.312 0.000 0.261 115 K C -0.634 176.104 176.600 0.231 0.000 0.987 115 K CA -0.300 56.047 56.287 0.100 0.000 0.916 115 K CB 0.605 33.138 32.500 0.055 0.000 1.039 115 K HN 0.479 nan 8.250 nan 0.000 0.455 116 T N 2.571 117.283 114.554 0.262 0.000 2.908 116 T HA 0.072 4.235 4.350 -0.312 0.000 0.301 116 T C -0.527 174.333 174.700 0.268 0.000 1.019 116 T CA 0.313 62.598 62.100 0.307 0.000 1.152 116 T CB 0.276 69.262 68.868 0.196 0.000 0.966 116 T HN 0.596 nan 8.240 nan 0.000 0.540 117 T N 2.574 117.339 114.554 0.352 0.000 2.928 117 T HA 0.602 4.765 4.350 -0.312 0.000 0.296 117 T C -0.001 174.866 174.700 0.279 0.000 1.000 117 T CA -0.727 61.530 62.100 0.263 0.000 0.989 117 T CB 1.528 70.520 68.868 0.206 0.000 1.005 117 T HN 0.750 nan 8.240 nan 0.000 0.442 118 A N 4.969 127.905 122.820 0.194 0.000 2.407 118 A HA 0.688 4.821 4.320 -0.312 0.000 0.248 118 A C -2.174 175.431 177.584 0.036 0.000 1.082 118 A CA -1.077 51.035 52.037 0.126 0.000 0.785 118 A CB -0.179 18.882 19.000 0.103 0.000 1.020 118 A HN 0.547 nan 8.150 nan 0.000 0.489 119 P HA 0.374 nan 4.420 nan 0.000 0.283 119 P C -0.726 176.514 177.300 -0.100 0.000 1.271 119 P CA -0.480 62.595 63.100 -0.043 0.000 0.841 119 P CB 1.474 33.075 31.700 -0.165 0.000 1.122 120 S N -0.073 115.544 115.700 -0.137 0.000 2.451 120 S HA 0.411 4.694 4.470 -0.312 0.000 0.301 120 S C -0.198 174.044 174.600 -0.597 0.000 1.116 120 S CA -0.579 57.411 58.200 -0.351 0.000 1.093 120 S CB 0.793 63.825 63.200 -0.279 0.000 1.017 120 S HN 0.185 nan 8.310 nan 0.000 0.482 121 V N 4.615 124.144 119.914 -0.641 0.000 2.384 121 V HA 0.443 4.376 4.120 -0.312 0.000 0.287 121 V C -1.399 174.370 176.094 -0.540 0.000 1.020 121 V CA -0.606 61.403 62.300 -0.485 0.000 0.850 121 V CB 0.461 32.127 31.823 -0.262 0.000 0.987 121 V HN 0.784 nan 8.190 nan 0.000 0.436 122 Y N 6.100 126.407 120.300 0.011 0.000 2.393 122 Y HA 0.588 4.951 4.550 -0.312 0.000 0.341 122 Y C -2.204 173.716 175.900 0.034 0.000 0.988 122 Y CA -3.245 54.870 58.100 0.025 0.000 1.078 122 Y CB 1.907 40.387 38.460 0.032 0.000 1.203 122 Y HN 0.411 nan 8.280 nan 0.000 0.453 123 P HA 0.299 nan 4.420 nan 0.000 0.284 123 P C -1.040 176.346 177.300 0.144 0.000 1.253 123 P CA -0.241 62.949 63.100 0.151 0.000 0.800 123 P CB 1.573 33.356 31.700 0.138 0.000 0.961 124 L N 2.525 123.824 121.223 0.126 0.000 2.324 124 L HA 0.595 4.748 4.340 -0.312 0.000 0.274 124 L C 0.368 177.247 176.870 0.014 0.000 1.012 124 L CA -0.672 54.217 54.840 0.082 0.000 0.859 124 L CB 1.340 43.454 42.059 0.092 0.000 1.224 124 L HN 0.376 nan 8.230 nan 0.000 0.429 125 A N 4.984 127.815 122.820 0.019 0.000 2.324 125 A HA 0.887 5.020 4.320 -0.312 0.000 0.330 125 A C -2.294 175.302 177.584 0.020 0.000 1.165 125 A CA -1.336 50.688 52.037 -0.021 0.000 0.813 125 A CB 0.590 19.663 19.000 0.123 0.000 1.197 125 A HN 0.462 nan 8.150 nan 0.000 0.484 126 P HA 0.201 nan 4.420 nan 0.000 0.268 126 P C 0.047 177.389 177.300 0.070 0.000 1.205 126 P CA 0.021 63.143 63.100 0.037 0.000 0.771 126 P CB 1.404 33.125 31.700 0.035 0.000 0.858 127 V N 1.357 121.300 119.914 0.048 0.000 3.371 127 V HA 0.029 3.962 4.120 -0.312 0.000 0.246 127 V C 1.363 177.479 176.094 0.037 0.000 1.303 127 V CA 0.949 63.277 62.300 0.047 0.000 1.156 127 V CB 0.625 32.469 31.823 0.035 0.000 0.929 127 V HN 0.760 nan 8.190 nan 0.000 0.459 128 C N -1.389 117.928 119.300 0.029 0.000 3.284 128 C HA 0.430 4.703 4.460 -0.312 0.000 0.460 128 C C 1.495 176.496 174.990 0.019 0.000 1.398 128 C CA 0.107 59.139 59.018 0.023 0.000 2.314 128 C CB -0.270 27.479 27.740 0.016 0.000 2.865 128 C HN 0.465 nan 8.230 nan 0.000 0.490 129 G N 1.552 110.359 108.800 0.012 0.000 2.354 129 G HA2 0.426 4.199 3.960 -0.312 0.000 0.266 129 G HA3 0.426 4.199 3.960 -0.312 0.000 0.266 129 G C -0.017 174.888 174.900 0.007 0.000 1.242 129 G CA 0.898 46.002 45.100 0.007 0.000 0.923 129 G HN 0.731 nan 8.290 nan 0.000 0.476 130 D N -0.764 119.641 120.400 0.009 0.000 1.791 130 D HA 0.040 4.492 4.640 -0.312 0.000 0.548 130 D C 1.118 177.421 176.300 0.007 0.000 0.912 130 D CA 0.810 54.814 54.000 0.007 0.000 1.042 130 D CB 0.051 40.870 40.800 0.032 0.000 1.657 130 D HN 0.438 nan 8.370 nan 0.000 0.524 131 T N -1.372 113.191 114.554 0.014 0.000 9.673 131 T HA -0.244 3.919 4.350 -0.312 0.000 0.333 131 T C 1.124 175.838 174.700 0.023 0.000 1.958 131 T CA 2.864 64.973 62.100 0.014 0.000 3.278 131 T CB -1.813 67.061 68.868 0.009 0.000 1.811 131 T HN 0.607 nan 8.240 nan 0.000 0.518 132 T N 0.112 114.687 114.554 0.035 0.000 13.692 132 T HA -0.240 3.923 4.350 -0.312 0.000 0.419 132 T C 1.100 175.828 174.700 0.046 0.000 1.441 132 T CA 1.643 63.772 62.100 0.048 0.000 2.347 132 T CB -1.841 67.052 68.868 0.041 0.000 2.784 132 T HN 1.895 nan 8.240 nan 0.000 0.481 133 G N 0.594 109.414 108.800 0.033 0.000 2.380 133 G HA2 0.434 4.207 3.960 -0.312 0.000 0.262 133 G HA3 0.434 4.207 3.960 -0.312 0.000 0.262 133 G C 0.677 175.592 174.900 0.024 0.000 1.243 133 G CA 1.020 46.136 45.100 0.027 0.000 0.865 133 G HN 1.779 nan 8.290 nan 0.000 0.513 134 S N 0.421 116.135 115.700 0.024 0.000 1.411 134 S HA -0.265 4.018 4.470 -0.312 0.000 0.245 134 S C 0.883 175.497 174.600 0.023 0.000 0.674 134 S CA 2.251 60.463 58.200 0.020 0.000 1.197 134 S CB -1.776 61.432 63.200 0.014 0.000 1.384 134 S HN 2.371 nan 8.310 nan 0.000 0.504 135 S N 0.450 116.164 115.700 0.023 0.000 2.595 135 S HA 0.851 5.134 4.470 -0.312 0.000 0.281 135 S C -0.801 173.813 174.600 0.024 0.000 1.117 135 S CA 0.107 58.319 58.200 0.019 0.000 0.873 135 S CB 2.071 65.273 63.200 0.002 0.000 1.108 135 S HN 1.541 nan 8.310 nan 0.000 0.477 136 V N 1.233 121.157 119.914 0.015 0.000 2.925 136 V HA 0.857 4.790 4.120 -0.312 0.000 0.311 136 V C -0.730 175.314 176.094 -0.082 0.000 1.104 136 V CA 0.169 62.470 62.300 0.002 0.000 0.954 136 V CB 2.174 34.048 31.823 0.084 0.000 1.022 136 V HN 1.363 nan 8.190 nan 0.000 0.427 137 T N 6.670 121.160 114.554 -0.106 0.000 2.812 137 T HA 0.702 4.865 4.350 -0.312 0.000 0.282 137 T C -1.139 173.428 174.700 -0.222 0.000 0.990 137 T CA -0.575 61.428 62.100 -0.161 0.000 0.960 137 T CB 1.028 69.843 68.868 -0.087 0.000 0.948 137 T HN 0.473 nan 8.240 nan 0.000 0.438 138 L N 3.240 124.261 121.223 -0.337 0.000 2.335 138 L HA 0.987 5.140 4.340 -0.312 0.000 0.268 138 L C 0.975 177.738 176.870 -0.178 0.000 1.016 138 L CA -0.548 54.089 54.840 -0.338 0.000 0.805 138 L CB 1.263 43.002 42.059 -0.534 0.000 1.311 138 L HN 1.034 nan 8.230 nan 0.000 0.456 139 G N -1.239 107.577 108.800 0.026 0.000 2.708 139 G HA2 0.561 4.334 3.960 -0.312 0.000 0.289 139 G HA3 0.561 4.334 3.960 -0.312 0.000 0.289 139 G C -2.064 173.074 174.900 0.396 0.000 1.416 139 G CA -0.340 44.906 45.100 0.243 0.000 0.829 139 G HN 0.623 nan 8.290 nan 0.000 0.480 140 c N 0.272 119.097 118.600 0.375 0.000 2.551 140 c HA 0.712 5.095 4.570 -0.312 0.000 0.332 140 c C -1.137 173.045 174.090 0.154 0.000 1.139 140 c CA -0.672 55.773 56.329 0.192 0.000 1.328 140 c CB 0.408 42.906 42.510 -0.019 0.000 1.903 140 c HN 0.824 nan 8.230 nan 0.000 0.459 141 L N 6.595 127.899 121.223 0.134 0.000 2.313 141 L HA 0.800 4.953 4.340 -0.312 0.000 0.283 141 L C -0.805 176.114 176.870 0.081 0.000 1.013 141 L CA 0.012 54.942 54.840 0.151 0.000 0.816 141 L CB 1.716 43.909 42.059 0.224 0.000 1.236 141 L HN 0.489 nan 8.230 nan 0.000 0.419 142 V N 5.847 125.810 119.914 0.081 0.000 2.304 142 V HA 0.500 4.433 4.120 -0.312 0.000 0.278 142 V C -0.269 175.926 176.094 0.169 0.000 1.018 142 V CA -0.634 61.684 62.300 0.029 0.000 0.814 142 V CB 0.871 32.681 31.823 -0.023 0.000 1.021 142 V HN 0.845 nan 8.190 nan 0.000 0.440 143 K N 2.354 122.835 120.400 0.136 0.000 2.395 143 K HA 0.853 4.986 4.320 -0.312 0.000 0.247 143 K C 0.358 177.066 176.600 0.179 0.000 0.973 143 K CA -0.335 56.073 56.287 0.201 0.000 0.828 143 K CB 2.231 34.844 32.500 0.189 0.000 1.272 143 K HN 0.933 nan 8.250 nan 0.000 0.439 144 G N 1.389 110.267 108.800 0.129 0.000 2.291 144 G HA2 -0.236 3.537 3.960 -0.312 0.000 0.271 144 G HA3 -0.236 3.537 3.960 -0.312 0.000 0.271 144 G C -0.863 174.119 174.900 0.136 0.000 1.099 144 G CA 0.666 45.819 45.100 0.089 0.000 0.919 144 G HN 0.817 nan 8.290 nan 0.000 0.496 145 Y N -2.034 118.318 120.300 0.086 0.000 2.602 145 Y HA 0.893 5.255 4.550 -0.312 0.000 0.342 145 Y C -0.728 175.367 175.900 0.326 0.000 1.029 145 Y CA -3.213 54.917 58.100 0.049 0.000 1.080 145 Y CB 1.624 39.916 38.460 -0.280 0.000 1.284 145 Y HN 0.512 nan 8.280 nan 0.000 0.485 146 F N 3.341 123.469 119.950 0.297 0.000 2.654 146 F HA 0.630 4.970 4.527 -0.311 0.000 0.314 146 F C -3.037 173.033 175.800 0.449 0.000 1.116 146 F CA -1.848 56.363 58.000 0.351 0.000 1.017 146 F CB 2.446 41.542 39.000 0.159 0.000 1.285 146 F HN 0.474 nan 8.300 nan 0.000 0.448 147 P HA 0.266 nan 4.420 nan 0.000 0.314 147 P C -1.051 176.202 177.300 -0.079 0.000 1.306 147 P CA -0.317 62.331 63.100 -0.754 0.000 0.782 147 P CB 1.383 32.616 31.700 -0.778 0.000 1.337 148 E N 0.219 120.243 120.200 -0.293 0.000 2.374 148 E HA 0.255 4.418 4.350 -0.312 0.000 0.260 148 E C -1.733 174.808 176.600 -0.098 0.000 1.101 148 E CA -1.003 55.272 56.400 -0.207 0.000 0.907 148 E CB 0.050 29.491 29.700 -0.432 0.000 1.014 148 E HN 0.430 nan 8.360 nan 0.000 0.427 149 P HA 0.384 nan 4.420 nan 0.000 0.292 149 P C -0.892 176.410 177.300 0.004 0.000 1.304 149 P CA -0.603 62.475 63.100 -0.036 0.000 0.848 149 P CB 1.425 33.091 31.700 -0.057 0.000 1.260 150 V N -0.623 119.237 119.914 -0.091 0.000 2.914 150 V HA 0.480 4.413 4.120 -0.312 0.000 0.314 150 V C -0.373 175.639 176.094 -0.137 0.000 1.084 150 V CA -0.326 61.855 62.300 -0.197 0.000 0.963 150 V CB 2.364 33.836 31.823 -0.585 0.000 1.025 150 V HN 0.632 nan 8.190 nan 0.000 0.432 151 T N 5.407 119.883 114.554 -0.131 0.000 2.792 151 T HA 0.653 4.816 4.350 -0.312 0.000 0.280 151 T C -0.565 174.051 174.700 -0.139 0.000 0.990 151 T CA -0.175 61.861 62.100 -0.107 0.000 0.960 151 T CB 1.330 70.148 68.868 -0.083 0.000 0.939 151 T HN 0.520 nan 8.240 nan 0.000 0.439 161 S N -0.896 114.821 115.700 0.028 0.000 3.127 161 S HA -0.185 4.098 4.470 -0.312 0.000 0.281 161 S C 1.200 175.809 174.600 0.016 0.000 1.293 161 S CA 2.010 60.214 58.200 0.006 0.000 1.156 161 S CB -1.314 61.891 63.200 0.009 0.000 1.389 161 S HN 1.171 nan 8.310 nan 0.000 0.672 162 G N -0.335 108.492 108.800 0.045 0.000 2.184 162 G HA2 -0.254 3.519 3.960 -0.312 0.000 0.206 162 G HA3 -0.254 3.519 3.960 -0.312 0.000 0.206 162 G C 0.795 175.728 174.900 0.054 0.000 0.995 162 G CA 0.833 45.963 45.100 0.050 0.000 0.651 162 G HN 1.564 nan 8.290 nan 0.000 0.511 163 S N -0.972 114.763 115.700 0.058 0.000 2.453 163 S HA 0.334 4.617 4.470 -0.312 0.000 0.231 163 S C 0.894 175.525 174.600 0.051 0.000 1.005 163 S CA 0.789 59.018 58.200 0.047 0.000 0.949 163 S CB 0.225 63.451 63.200 0.044 0.000 0.774 163 S HN 0.532 nan 8.310 nan 0.000 0.510 164 L N 3.077 124.350 121.223 0.084 0.000 2.272 164 L HA 0.478 4.631 4.340 -0.312 0.000 0.284 164 L C 0.980 177.885 176.870 0.058 0.000 1.045 164 L CA -0.065 54.812 54.840 0.062 0.000 0.842 164 L CB 1.075 43.187 42.059 0.088 0.000 1.224 164 L HN 0.394 nan 8.230 nan 0.000 0.430 165 S N -0.599 115.106 115.700 0.008 0.000 2.575 165 S HA 0.250 4.533 4.470 -0.312 0.000 0.230 165 S C 0.813 175.376 174.600 -0.062 0.000 1.062 165 S CA -0.254 57.942 58.200 -0.006 0.000 0.913 165 S CB 0.208 63.407 63.200 -0.000 0.000 0.837 165 S HN 0.405 nan 8.310 nan 0.000 0.487 166 S N 1.564 117.220 115.700 -0.073 0.000 2.584 166 S HA 0.650 4.933 4.470 -0.312 0.000 0.273 166 S C 0.742 175.248 174.600 -0.158 0.000 1.311 166 S CA 0.243 58.381 58.200 -0.103 0.000 1.034 166 S CB 0.507 63.663 63.200 -0.073 0.000 0.939 166 S HN 1.258 nan 8.310 nan 0.000 0.513 170 H N 2.017 121.014 119.070 -0.121 0.000 2.744 170 H HA 0.766 5.134 4.556 -0.312 0.000 0.339 170 H C -0.513 174.586 175.328 -0.383 0.000 1.004 170 H CA -0.214 55.647 56.048 -0.311 0.000 1.257 170 H CB 2.206 31.704 29.762 -0.439 0.000 1.552 170 H HN 0.875 nan 8.280 nan 0.000 0.522 171 T N 4.399 118.807 114.554 -0.244 0.000 2.758 171 T HA 0.294 4.457 4.350 -0.312 0.000 0.285 171 T C -0.421 174.117 174.700 -0.270 0.000 0.981 171 T CA -0.630 61.400 62.100 -0.118 0.000 0.965 171 T CB 0.088 68.960 68.868 0.007 0.000 0.927 171 T HN 0.229 nan 8.240 nan 0.000 0.448 172 F N 3.699 123.718 119.950 0.115 0.000 2.396 172 F HA 0.398 4.739 4.527 -0.311 0.000 0.343 172 F C -1.796 174.053 175.800 0.081 0.000 1.104 172 F CA -2.692 55.362 58.000 0.090 0.000 1.161 172 F CB 0.060 39.109 39.000 0.081 0.000 1.146 172 F HN 0.318 nan 8.300 nan 0.000 0.522 173 P HA 0.056 nan 4.420 nan 0.000 0.262 173 P C -0.670 176.735 177.300 0.175 0.000 1.182 173 P CA -0.061 63.129 63.100 0.149 0.000 0.761 173 P CB 0.377 32.154 31.700 0.128 0.000 0.795 174 A N 3.397 126.306 122.820 0.148 0.000 2.498 174 A HA 0.295 4.428 4.320 -0.312 0.000 0.239 174 A C -0.082 177.648 177.584 0.243 0.000 1.068 174 A CA 0.107 52.258 52.037 0.190 0.000 0.766 174 A CB 0.030 19.086 19.000 0.094 0.000 1.003 174 A HN 0.393 nan 8.150 nan 0.000 0.497 175 V N 4.037 124.108 119.914 0.262 0.000 2.487 175 V HA 0.292 4.225 4.120 -0.312 0.000 0.298 175 V C -0.153 176.031 176.094 0.151 0.000 1.028 175 V CA -0.738 61.680 62.300 0.196 0.000 0.860 175 V CB 1.601 33.488 31.823 0.106 0.000 0.991 175 V HN 0.832 nan 8.190 nan 0.000 0.427 176 L N 5.413 126.649 121.223 0.021 0.000 2.290 176 L HA 0.558 4.711 4.340 -0.312 0.000 0.284 176 L C -0.588 176.175 176.870 -0.177 0.000 1.078 176 L CA 0.280 54.922 54.840 -0.329 0.000 0.815 176 L CB 1.201 43.001 42.059 -0.432 0.000 1.162 176 L HN 0.785 nan 8.230 nan 0.000 0.435 177 Q N 4.066 123.751 119.800 -0.192 0.000 2.269 177 Q HA 0.364 4.517 4.340 -0.312 0.000 0.263 177 Q C -0.187 175.730 176.000 -0.139 0.000 0.983 177 Q CA -0.424 55.308 55.803 -0.120 0.000 0.777 177 Q CB 2.018 30.715 28.738 -0.068 0.000 1.273 177 Q HN 0.996 nan 8.270 nan 0.000 0.440 182 L N 0.606 121.653 121.223 -0.295 0.000 2.409 182 L HA 0.481 4.634 4.340 -0.312 0.000 0.262 182 L C -1.063 175.607 176.870 -0.332 0.000 0.992 182 L CA -0.868 53.852 54.840 -0.200 0.000 0.817 182 L CB 2.074 44.071 42.059 -0.103 0.000 1.350 182 L HN -0.196 nan 8.230 nan 0.000 0.411 183 Y N 0.025 120.134 120.300 -0.319 0.000 2.453 183 Y HA 0.599 4.962 4.550 -0.311 0.000 0.326 183 Y C 0.272 175.957 175.900 -0.358 0.000 1.186 183 Y CA -0.436 57.385 58.100 -0.465 0.000 1.200 183 Y CB 2.260 40.142 38.460 -0.964 0.000 1.247 183 Y HN 0.350 nan 8.280 nan 0.000 0.482 184 T N 3.478 118.083 114.554 0.085 0.000 2.916 184 T HA 0.608 4.771 4.350 -0.312 0.000 0.298 184 T C -1.642 173.200 174.700 0.238 0.000 1.031 184 T CA -0.631 61.569 62.100 0.167 0.000 0.993 184 T CB 1.214 70.150 68.868 0.113 0.000 1.045 184 T HN 0.535 nan 8.240 nan 0.000 0.454 185 L N 2.675 124.066 121.223 0.280 0.000 2.434 185 L HA 0.868 5.021 4.340 -0.312 0.000 0.260 185 L C -0.798 176.199 176.870 0.211 0.000 0.983 185 L CA -0.310 54.680 54.840 0.250 0.000 0.820 185 L CB 1.999 44.216 42.059 0.263 0.000 1.361 185 L HN 0.814 nan 8.230 nan 0.000 0.410 186 S N 1.804 117.658 115.700 0.257 0.000 2.627 186 S HA 0.879 5.162 4.470 -0.312 0.000 0.283 186 S C -0.919 173.939 174.600 0.431 0.000 1.127 186 S CA -0.664 57.701 58.200 0.276 0.000 0.863 186 S CB 1.832 65.148 63.200 0.194 0.000 1.121 186 S HN 0.757 nan 8.310 nan 0.000 0.479 187 S N 0.393 116.347 115.700 0.424 0.000 2.541 187 S HA 0.785 5.068 4.470 -0.312 0.000 0.271 187 S C -1.091 173.825 174.600 0.528 0.000 1.133 187 S CA -0.362 58.133 58.200 0.492 0.000 0.876 187 S CB 1.371 64.845 63.200 0.458 0.000 1.105 187 S HN 1.533 nan 8.310 nan 0.000 0.470 188 S N 1.877 117.818 115.700 0.401 0.000 2.566 188 S HA 0.870 5.153 4.470 -0.312 0.000 0.298 188 S C -1.087 173.392 174.600 -0.201 0.000 1.083 188 S CA -0.769 57.523 58.200 0.155 0.000 0.978 188 S CB 1.607 64.938 63.200 0.217 0.000 1.073 188 S HN 1.086 nan 8.310 nan 0.000 0.491 189 V N 1.660 121.247 119.914 -0.545 0.000 2.623 189 V HA 0.657 4.590 4.120 -0.312 0.000 0.304 189 V C -1.046 174.776 176.094 -0.454 0.000 1.054 189 V CA -0.136 61.720 62.300 -0.740 0.000 0.882 189 V CB 2.133 33.049 31.823 -1.512 0.000 1.002 189 V HN 1.136 nan 8.190 nan 0.000 0.424 190 T N 6.527 120.902 114.554 -0.298 0.000 2.758 190 T HA 0.675 4.838 4.350 -0.312 0.000 0.285 190 T C -0.311 174.290 174.700 -0.166 0.000 0.981 190 T CA -0.243 61.744 62.100 -0.188 0.000 0.965 190 T CB 1.269 70.077 68.868 -0.099 0.000 0.927 190 T HN 1.012 nan 8.240 nan 0.000 0.448 191 V N 0.709 120.546 119.914 -0.129 0.000 3.155 191 V HA 0.879 4.812 4.120 -0.312 0.000 0.313 191 V C 0.284 176.372 176.094 -0.010 0.000 1.162 191 V CA -1.252 61.008 62.300 -0.067 0.000 1.048 191 V CB 1.397 33.192 31.823 -0.046 0.000 1.092 191 V HN 0.860 nan 8.190 nan 0.000 0.447 192 T N -1.043 113.521 114.554 0.017 0.000 2.868 192 T HA 0.279 4.442 4.350 -0.312 0.000 0.292 192 T C 1.103 175.847 174.700 0.073 0.000 1.028 192 T CA 0.332 62.453 62.100 0.034 0.000 1.059 192 T CB 0.952 69.836 68.868 0.027 0.000 0.991 192 T HN 0.847 nan 8.240 nan 0.000 0.531 193 S N 1.000 116.741 115.700 0.069 0.000 2.442 193 S HA -0.030 4.253 4.470 -0.312 0.000 0.236 193 S C 1.241 175.884 174.600 0.072 0.000 1.007 193 S CA 0.511 58.764 58.200 0.089 0.000 0.965 193 S CB -0.381 62.856 63.200 0.061 0.000 0.773 193 S HN 0.795 nan 8.310 nan 0.000 0.504 197 W N 4.225 125.522 121.300 -0.006 0.000 2.606 197 W HA 0.643 5.116 4.660 -0.311 0.000 0.332 197 W C -3.056 173.465 176.519 0.003 0.000 1.052 197 W CA -2.043 55.303 57.345 0.002 0.000 1.223 197 W CB 1.133 30.592 29.460 -0.002 0.000 1.383 197 W HN -0.000 nan 8.180 nan 0.000 0.524 201 Q N 1.707 121.498 119.800 -0.015 0.000 2.333 201 Q HA 0.830 4.983 4.340 -0.312 0.000 0.266 201 Q C -0.320 175.749 176.000 0.115 0.000 1.053 201 Q CA -0.785 55.045 55.803 0.044 0.000 0.890 201 Q CB 0.693 29.471 28.738 0.066 0.000 1.337 201 Q HN 0.109 nan 8.270 nan 0.000 0.474 202 S N -0.054 115.723 115.700 0.129 0.000 2.537 202 S HA 0.643 4.926 4.470 -0.312 0.000 0.275 202 S C -0.651 174.087 174.600 0.231 0.000 1.272 202 S CA -0.661 57.647 58.200 0.180 0.000 1.050 202 S CB -0.190 63.081 63.200 0.118 0.000 0.961 202 S HN 0.485 nan 8.310 nan 0.000 0.496 203 I N 4.439 125.192 120.570 0.305 0.000 2.468 203 I HA 0.301 4.284 4.170 -0.312 0.000 0.285 203 I C -0.070 176.213 176.117 0.277 0.000 1.039 203 I CA -0.393 61.072 61.300 0.276 0.000 1.074 203 I CB 2.176 40.299 38.000 0.204 0.000 1.228 203 I HN 0.558 nan 8.210 nan 0.000 0.436 207 N N 3.605 122.079 118.700 -0.376 0.000 2.424 207 N HA 0.695 5.248 4.740 -0.312 0.000 0.271 207 N C -0.992 174.371 175.510 -0.245 0.000 0.985 207 N CA -0.574 52.338 53.050 -0.231 0.000 0.921 207 N CB 1.973 40.365 38.487 -0.158 0.000 1.149 207 N HN 0.488 nan 8.380 nan 0.000 0.492 208 V N 1.079 120.873 119.914 -0.199 0.000 2.588 208 V HA 0.841 4.774 4.120 -0.312 0.000 0.304 208 V C -0.520 175.487 176.094 -0.144 0.000 1.042 208 V CA -0.757 61.425 62.300 -0.196 0.000 0.877 208 V CB 1.476 33.166 31.823 -0.221 0.000 0.996 208 V HN 0.797 nan 8.190 nan 0.000 0.425 209 A N 2.826 125.568 122.820 -0.130 0.000 2.371 209 A HA 0.765 4.898 4.320 -0.312 0.000 0.311 209 A C -0.856 176.701 177.584 -0.046 0.000 1.068 209 A CA -0.480 51.509 52.037 -0.080 0.000 0.744 209 A CB 1.193 20.149 19.000 -0.072 0.000 1.239 209 A HN 0.998 nan 8.150 nan 0.000 0.435 210 H N 5.098 124.078 119.070 -0.149 0.000 2.761 210 H HA 0.256 4.625 4.556 -0.312 0.000 0.263 210 H C -2.182 173.096 175.328 -0.084 0.000 1.292 210 H CA -1.775 54.181 56.048 -0.152 0.000 1.540 210 H CB 1.823 31.476 29.762 -0.181 0.000 1.569 210 H HN 0.490 nan 8.280 nan 0.000 0.510 211 P HA -0.160 nan 4.420 nan 0.000 0.218 211 P C 1.373 178.523 177.300 -0.249 0.000 1.148 211 P CA 1.357 64.350 63.100 -0.177 0.000 0.822 211 P CB 0.213 31.839 31.700 -0.123 0.000 0.784 212 A N 0.812 123.359 122.820 -0.456 0.000 2.024 212 A HA -0.152 3.981 4.320 -0.312 0.000 0.220 212 A C 2.176 179.613 177.584 -0.245 0.000 1.164 212 A CA 2.333 54.146 52.037 -0.373 0.000 0.643 212 A CB -1.213 17.508 19.000 -0.466 0.000 0.806 212 A HN 0.451 nan 8.150 nan 0.000 0.451 213 S N -3.019 112.523 115.700 -0.264 0.000 2.629 213 S HA 0.341 4.624 4.470 -0.312 0.000 0.236 213 S C 0.470 175.069 174.600 -0.003 0.000 1.010 213 S CA 0.698 58.888 58.200 -0.017 0.000 0.981 213 S CB -0.098 63.217 63.200 0.192 0.000 0.919 213 S HN 0.721 nan 8.310 nan 0.000 0.514 214 S N 1.064 116.735 115.700 -0.048 0.000 3.706 214 S HA -0.121 4.162 4.470 -0.312 0.000 0.363 214 S C -0.029 174.569 174.600 -0.003 0.000 0.999 214 S CA 0.886 59.070 58.200 -0.026 0.000 1.143 214 S CB -2.101 61.090 63.200 -0.015 0.000 0.902 214 S HN 0.775 nan 8.310 nan 0.000 0.476 215 T N 1.583 116.144 114.554 0.012 0.000 2.823 215 T HA 0.649 4.812 4.350 -0.312 0.000 0.279 215 T C -0.181 174.514 174.700 -0.009 0.000 0.998 215 T CA -0.619 61.493 62.100 0.020 0.000 0.994 215 T CB 1.602 70.510 68.868 0.067 0.000 0.960 215 T HN 0.199 nan 8.240 nan 0.000 0.448 216 K N 2.537 122.922 120.400 -0.026 0.000 2.695 216 K HA 0.583 4.716 4.320 -0.312 0.000 0.255 216 K C -1.718 174.852 176.600 -0.050 0.000 1.016 216 K CA -0.596 55.665 56.287 -0.043 0.000 0.928 216 K CB 1.190 33.668 32.500 -0.037 0.000 1.235 216 K HN 0.431 nan 8.250 nan 0.000 0.467 217 V N 2.491 122.362 119.914 -0.072 0.000 2.914 217 V HA 0.713 4.646 4.120 -0.312 0.000 0.314 217 V C -1.632 174.409 176.094 -0.088 0.000 1.084 217 V CA -0.461 61.795 62.300 -0.073 0.000 0.963 217 V CB 2.129 33.901 31.823 -0.086 0.000 1.025 217 V HN 0.810 nan 8.190 nan 0.000 0.432 218 D N 4.451 124.810 120.400 -0.068 0.000 2.593 218 D HA 0.457 4.910 4.640 -0.312 0.000 0.251 218 D C -1.028 175.242 176.300 -0.050 0.000 1.140 218 D CA -0.448 53.511 54.000 -0.069 0.000 0.855 218 D CB 1.959 42.733 40.800 -0.043 0.000 1.267 218 D HN 0.392 nan 8.370 nan 0.000 0.532 219 K N 1.851 122.213 120.400 -0.064 0.000 2.394 219 K HA 0.246 4.379 4.320 -0.312 0.000 0.260 219 K C -0.135 176.480 176.600 0.025 0.000 0.967 219 K CA -0.589 55.686 56.287 -0.020 0.000 0.855 219 K CB 2.634 35.113 32.500 -0.035 0.000 1.101 219 K HN 0.284 nan 8.250 nan 0.000 0.433 220 K N 3.963 124.404 120.400 0.069 0.000 2.249 220 K HA 0.209 4.342 4.320 -0.312 0.000 0.280 220 K C -0.089 176.612 176.600 0.168 0.000 1.033 220 K CA -0.519 55.844 56.287 0.126 0.000 0.946 220 K CB 0.589 33.162 32.500 0.121 0.000 1.005 220 K HN 0.381 nan 8.250 nan 0.000 0.469 221 I N 5.372 126.080 120.570 0.230 0.000 2.281 221 I HA 0.135 4.118 4.170 -0.312 0.000 0.293 221 I C 0.252 176.648 176.117 0.466 0.000 1.085 221 I CA 0.035 61.480 61.300 0.243 0.000 1.257 221 I CB 0.354 38.403 38.000 0.081 0.000 1.430 221 I HN 0.622 nan 8.210 nan 0.000 0.489 222 E N 6.903 127.334 120.200 0.384 0.000 2.222 222 E HA 0.511 4.673 4.350 -0.312 0.000 0.272 222 E C -2.159 174.709 176.600 0.446 0.000 0.982 222 E CA -1.626 55.007 56.400 0.388 0.000 0.842 222 E CB 1.077 30.894 29.700 0.195 0.000 1.144 222 E HN 0.301 nan 8.360 nan 0.000 0.397 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.249 63.100 0.248 0.000 0.800 223 P CB 0.000 31.652 31.700 -0.079 0.000 0.726