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 2gfb_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.025 54.000 0.041 0.000 0.868 1 D CB 0.000 40.852 40.800 0.086 0.000 0.688 2 V N 0.720 120.631 119.914 -0.005 0.000 2.694 2 V HA 0.308 4.471 4.120 0.071 0.000 0.306 2 V C -0.338 175.782 176.094 0.042 0.000 1.054 2 V CA 0.416 62.717 62.300 0.001 0.000 1.161 2 V CB 0.895 32.562 31.823 -0.259 0.000 0.916 2 V HN 0.561 nan 8.190 nan 0.000 0.490 3 K N 4.261 124.696 120.400 0.057 0.000 2.316 3 K HA 0.746 5.108 4.320 0.071 0.000 0.251 3 K C -1.832 174.789 176.600 0.034 0.000 0.934 3 K CA -1.057 55.236 56.287 0.011 0.000 0.802 3 K CB 1.756 34.228 32.500 -0.046 0.000 1.171 3 K HN 0.708 nan 8.250 nan 0.000 0.426 4 L N 4.000 125.229 121.223 0.010 0.000 2.555 4 L HA 0.295 4.677 4.340 0.071 0.000 0.264 4 L C -1.475 175.398 176.870 0.004 0.000 0.972 4 L CA -0.464 54.386 54.840 0.017 0.000 0.876 4 L CB 2.028 44.111 42.059 0.041 0.000 1.216 4 L HN 0.342 nan 8.230 nan 0.000 0.415 5 V N 3.201 123.108 119.914 -0.011 0.000 2.294 5 V HA 0.405 4.568 4.120 0.071 0.000 0.272 5 V C 0.096 176.279 176.094 0.149 0.000 1.027 5 V CA -0.859 61.467 62.300 0.042 0.000 0.823 5 V CB 1.026 32.833 31.823 -0.027 0.000 1.030 5 V HN 0.621 nan 8.190 nan 0.000 0.457 6 E N 2.711 123.044 120.200 0.222 0.000 2.373 6 E HA 0.440 4.833 4.350 0.071 0.000 0.267 6 E C 0.553 177.337 176.600 0.306 0.000 1.032 6 E CA 0.155 56.732 56.400 0.294 0.000 0.889 6 E CB 0.870 30.768 29.700 0.330 0.000 0.984 6 E HN 0.819 nan 8.360 nan 0.000 0.425 7 S N 0.059 115.909 115.700 0.249 0.000 2.779 7 S HA 0.250 4.762 4.470 0.071 0.000 0.235 7 S C 0.838 175.480 174.600 0.069 0.000 0.764 7 S CA -0.305 57.992 58.200 0.162 0.000 1.050 7 S CB 0.149 63.470 63.200 0.200 0.000 1.485 7 S HN 0.497 nan 8.310 nan 0.000 0.485 8 G N 1.994 110.820 108.800 0.043 0.000 2.615 8 G HA2 0.492 4.494 3.960 0.071 0.000 0.213 8 G HA3 0.492 4.494 3.960 0.071 0.000 0.213 8 G C 1.036 175.887 174.900 -0.082 0.000 1.215 8 G CA 0.250 45.330 45.100 -0.035 0.000 0.843 8 G HN 1.178 nan 8.290 nan 0.000 0.571 9 G N -0.261 108.477 108.800 -0.103 0.000 3.227 9 G HA2 0.414 4.416 3.960 0.071 0.000 0.235 9 G HA3 0.414 4.416 3.960 0.071 0.000 0.235 9 G C 0.498 175.335 174.900 -0.104 0.000 0.739 9 G CA 0.504 45.541 45.100 -0.105 0.000 1.073 9 G HN 1.689 nan 8.290 nan 0.000 0.352 10 G N -0.216 108.527 108.800 -0.095 0.000 2.341 10 G HA2 0.433 4.435 3.960 0.071 0.000 0.293 10 G HA3 0.433 4.435 3.960 0.071 0.000 0.293 10 G C -0.817 174.045 174.900 -0.064 0.000 1.298 10 G CA -0.526 44.520 45.100 -0.090 0.000 0.868 10 G HN 1.080 nan 8.290 nan 0.000 0.540 11 L N 0.207 121.403 121.223 -0.045 0.000 2.397 11 L HA 0.640 5.023 4.340 0.071 0.000 0.271 11 L C -0.286 176.591 176.870 0.010 0.000 1.148 11 L CA -0.456 54.390 54.840 0.010 0.000 0.825 11 L CB 1.093 43.194 42.059 0.070 0.000 1.117 11 L HN 0.402 nan 8.230 nan 0.000 0.456 12 V N 3.680 123.613 119.914 0.032 0.000 2.808 12 V HA 0.268 4.431 4.120 0.071 0.000 0.308 12 V C -0.481 175.637 176.094 0.041 0.000 1.099 12 V CA -0.967 61.339 62.300 0.010 0.000 0.920 12 V CB 1.936 33.742 31.823 -0.027 0.000 1.014 12 V HN 0.654 nan 8.190 nan 0.000 0.425 13 Q N 4.798 124.615 119.800 0.028 0.000 2.314 13 Q HA 0.277 4.659 4.340 0.071 0.000 0.258 13 Q C -2.320 173.695 176.000 0.025 0.000 0.954 13 Q CA -1.545 54.278 55.803 0.033 0.000 0.890 13 Q CB 1.493 30.242 28.738 0.018 0.000 1.210 13 Q HN 0.441 nan 8.270 nan 0.000 0.410 14 P HA -0.105 nan 4.420 nan 0.000 0.266 14 P C 0.630 177.941 177.300 0.019 0.000 1.193 14 P CA 0.982 64.101 63.100 0.032 0.000 0.770 14 P CB 0.509 32.231 31.700 0.036 0.000 0.836 15 G N 1.178 109.990 108.800 0.019 0.000 2.253 15 G HA2 -0.192 3.810 3.960 0.071 0.000 0.251 15 G HA3 -0.192 3.810 3.960 0.071 0.000 0.251 15 G C 0.598 175.496 174.900 -0.004 0.000 0.998 15 G CA 0.092 45.198 45.100 0.010 0.000 0.621 15 G HN 0.909 nan 8.290 nan 0.000 0.524 16 G N 0.071 108.866 108.800 -0.009 0.000 2.651 16 G HA2 0.623 4.626 3.960 0.071 0.000 0.260 16 G HA3 0.623 4.626 3.960 0.071 0.000 0.260 16 G C 0.473 175.338 174.900 -0.058 0.000 1.216 16 G CA 1.246 46.328 45.100 -0.030 0.000 0.913 16 G HN 1.720 nan 8.290 nan 0.000 0.535 17 S N -0.938 114.713 115.700 -0.082 0.000 2.751 17 S HA 0.907 5.419 4.470 0.071 0.000 0.310 17 S C -0.448 174.056 174.600 -0.159 0.000 1.128 17 S CA -0.887 57.235 58.200 -0.130 0.000 0.931 17 S CB 2.569 65.697 63.200 -0.120 0.000 1.177 17 S HN 0.670 nan 8.310 nan 0.000 0.530 18 R N 0.015 120.382 120.500 -0.222 0.000 2.709 18 R HA 0.437 4.820 4.340 0.071 0.000 0.270 18 R C -2.027 174.108 176.300 -0.276 0.000 1.038 18 R CA -0.521 55.438 56.100 -0.236 0.000 0.872 18 R CB 1.880 32.013 30.300 -0.279 0.000 1.259 18 R HN 0.920 nan 8.270 nan 0.000 0.473 19 K N 3.153 123.422 120.400 -0.218 0.000 2.613 19 K HA 0.454 4.816 4.320 0.071 0.000 0.248 19 K C -0.787 175.740 176.600 -0.122 0.000 0.959 19 K CA -0.450 55.727 56.287 -0.185 0.000 0.855 19 K CB 0.922 33.340 32.500 -0.136 0.000 1.143 19 K HN 0.445 nan 8.250 nan 0.000 0.437 20 L N 1.922 123.035 121.223 -0.184 0.000 2.439 20 L HA 0.517 4.899 4.340 0.071 0.000 0.259 20 L C -0.032 176.956 176.870 0.197 0.000 1.129 20 L CA -0.765 54.017 54.840 -0.098 0.000 0.803 20 L CB 1.717 43.536 42.059 -0.399 0.000 1.161 20 L HN 0.633 nan 8.230 nan 0.000 0.462 21 S N -0.598 115.271 115.700 0.281 0.000 2.595 21 S HA 0.536 5.048 4.470 0.071 0.000 0.281 21 S C -1.357 173.413 174.600 0.285 0.000 1.117 21 S CA -0.637 57.725 58.200 0.270 0.000 0.873 21 S CB 2.150 65.475 63.200 0.208 0.000 1.108 21 S HN 0.715 nan 8.310 nan 0.000 0.477 22 c N 2.306 120.948 118.600 0.069 0.000 2.679 22 c HA 0.759 5.371 4.570 0.071 0.000 0.354 22 c C -0.165 173.833 174.090 -0.154 0.000 1.067 22 c CA -0.415 55.904 56.329 -0.015 0.000 1.317 22 c CB -0.954 41.448 42.510 -0.180 0.000 1.843 22 c HN 1.008 nan 8.230 nan 0.000 0.459 23 A N 4.913 127.662 122.820 -0.119 0.000 2.343 23 A HA 0.686 5.048 4.320 0.071 0.000 0.305 23 A C 0.613 178.071 177.584 -0.209 0.000 1.308 23 A CA 0.366 52.279 52.037 -0.207 0.000 0.949 23 A CB 0.058 18.980 19.000 -0.131 0.000 1.148 23 A HN 1.820 nan 8.150 nan 0.000 0.545 24 A N 3.100 125.713 122.820 -0.345 0.000 2.354 24 A HA 0.720 5.083 4.320 0.071 0.000 0.269 24 A C 0.534 177.921 177.584 -0.327 0.000 1.109 24 A CA 0.309 52.209 52.037 -0.229 0.000 0.800 24 A CB 0.168 19.035 19.000 -0.222 0.000 1.045 24 A HN 1.944 nan 8.150 nan 0.000 0.489 25 S N 0.197 115.805 115.700 -0.153 0.000 2.565 25 S HA 0.731 5.244 4.470 0.071 0.000 0.269 25 S C 0.307 174.901 174.600 -0.009 0.000 1.153 25 S CA 0.116 58.212 58.200 -0.174 0.000 0.835 25 S CB 1.156 64.270 63.200 -0.143 0.000 1.122 25 S HN 2.566 nan 8.310 nan 0.000 0.462 26 G N 0.188 108.968 108.800 -0.034 0.000 2.195 26 G HA2 -0.041 3.962 3.960 0.071 0.000 0.224 26 G HA3 -0.041 3.962 3.960 0.071 0.000 0.224 26 G C -0.230 174.759 174.900 0.149 0.000 0.990 26 G CA 0.452 45.587 45.100 0.059 0.000 0.639 26 G HN 1.990 nan 8.290 nan 0.000 0.514 27 F N -1.469 118.413 119.950 -0.113 0.000 2.745 27 F HA 0.756 5.325 4.527 0.070 0.000 0.316 27 F C -0.125 175.684 175.800 0.015 0.000 1.155 27 F CA -0.941 56.998 58.000 -0.101 0.000 0.937 27 F CB 0.561 39.390 39.000 -0.285 0.000 1.361 27 F HN -0.024 nan 8.300 nan 0.000 0.472 28 T N 3.356 118.016 114.554 0.176 0.000 2.978 28 T HA 0.078 4.470 4.350 0.071 0.000 0.278 28 T C 0.797 175.611 174.700 0.191 0.000 0.945 28 T CA 0.052 62.228 62.100 0.126 0.000 1.070 28 T CB -0.642 68.346 68.868 0.200 0.000 0.948 28 T HN 0.567 nan 8.240 nan 0.000 0.617 29 F N 3.785 123.492 119.950 -0.405 0.000 2.063 29 F HA -0.273 4.295 4.527 0.069 0.000 0.298 29 F C 2.535 178.364 175.800 0.048 0.000 1.105 29 F CA 2.319 60.112 58.000 -0.345 0.000 1.215 29 F CB -0.727 38.026 39.000 -0.412 0.000 0.972 29 F HN 0.575 nan 8.300 nan 0.000 0.483 30 S N -1.172 114.536 115.700 0.012 0.000 2.440 30 S HA -0.180 4.332 4.470 0.071 0.000 0.240 30 S C 1.703 176.260 174.600 -0.071 0.000 1.014 30 S CA 1.320 59.478 58.200 -0.070 0.000 0.980 30 S CB -0.946 62.257 63.200 0.005 0.000 0.775 30 S HN 0.402 nan 8.310 nan 0.000 0.499 31 S N 0.273 115.986 115.700 0.022 0.000 2.556 31 S HA 0.440 4.952 4.470 0.071 0.000 0.216 31 S C -0.313 174.080 174.600 -0.344 0.000 0.970 31 S CA -0.458 57.648 58.200 -0.157 0.000 0.912 31 S CB -0.205 62.860 63.200 -0.226 0.000 0.790 31 S HN 0.478 nan 8.310 nan 0.000 0.504 32 F N 1.002 120.907 119.950 -0.076 0.000 2.563 32 F HA 0.671 5.242 4.527 0.073 0.000 0.316 32 F C 0.859 176.555 175.800 -0.174 0.000 1.076 32 F CA -1.125 56.838 58.000 -0.061 0.000 0.921 32 F CB 1.037 40.068 39.000 0.051 0.000 1.209 32 F HN 0.036 nan 8.300 nan 0.000 0.462 33 G N 1.820 110.670 108.800 0.083 0.000 2.562 33 G HA2 0.634 4.636 3.960 0.071 0.000 0.275 33 G HA3 0.634 4.636 3.960 0.071 0.000 0.275 33 G C -0.797 174.000 174.900 -0.171 0.000 1.196 33 G CA -0.578 44.453 45.100 -0.115 0.000 0.908 33 G HN 0.382 nan 8.290 nan 0.000 0.524 34 M N -0.566 118.773 119.600 -0.436 0.000 2.575 34 M HA 0.401 4.923 4.480 0.071 0.000 0.284 34 M C -1.224 174.845 176.300 -0.385 0.000 1.253 34 M CA -0.649 54.450 55.300 -0.335 0.000 0.861 34 M CB 2.116 34.571 32.600 -0.241 0.000 1.733 34 M HN 0.683 nan 8.290 nan 0.000 0.462 35 H N -1.405 117.650 119.070 -0.025 0.000 2.771 35 H HA 0.626 5.225 4.556 0.071 0.000 0.367 35 H C -1.680 173.620 175.328 -0.046 0.000 1.172 35 H CA -0.259 55.870 56.048 0.136 0.000 1.186 35 H CB 2.027 31.957 29.762 0.281 0.000 1.790 35 H HN 0.615 nan 8.280 nan 0.000 0.556 36 W N 1.252 122.722 121.300 0.282 0.000 2.715 36 W HA 0.572 5.270 4.660 0.063 0.000 0.331 36 W C -1.357 175.255 176.519 0.155 0.000 1.031 36 W CA -0.519 56.956 57.345 0.217 0.000 1.237 36 W CB 1.778 31.348 29.460 0.185 0.000 1.378 36 W HN 0.227 nan 8.180 nan 0.000 0.454 37 V N 4.390 124.617 119.914 0.521 0.000 2.769 37 V HA 0.659 4.821 4.120 0.071 0.000 0.312 37 V C -0.364 175.935 176.094 0.341 0.000 1.061 37 V CA -1.078 61.457 62.300 0.392 0.000 0.931 37 V CB 2.201 34.277 31.823 0.423 0.000 1.010 37 V HN 0.596 nan 8.190 nan 0.000 0.433 38 R N 2.526 123.109 120.500 0.138 0.000 2.867 38 R HA 0.823 5.205 4.340 0.071 0.000 0.268 38 R C -1.108 175.196 176.300 0.008 0.000 1.014 38 R CA -0.938 55.077 56.100 -0.142 0.000 0.946 38 R CB 1.912 31.860 30.300 -0.587 0.000 1.208 38 R HN 0.580 nan 8.270 nan 0.000 0.477 39 Q N 1.386 121.173 119.800 -0.021 0.000 2.309 39 Q HA 0.492 4.874 4.340 0.071 0.000 0.254 39 Q C -1.379 174.641 176.000 0.034 0.000 0.938 39 Q CA -0.617 55.224 55.803 0.064 0.000 0.789 39 Q CB 2.129 30.971 28.738 0.173 0.000 1.313 39 Q HN 0.887 nan 8.270 nan 0.000 0.438 40 A N 5.122 127.961 122.820 0.032 0.000 2.425 40 A HA 0.327 4.690 4.320 0.071 0.000 0.242 40 A C -1.846 175.776 177.584 0.062 0.000 1.077 40 A CA -0.858 51.206 52.037 0.046 0.000 0.781 40 A CB -0.101 18.929 19.000 0.050 0.000 1.020 40 A HN 0.729 nan 8.150 nan 0.000 0.494 41 P HA -0.215 nan 4.420 nan 0.000 0.207 41 P C 0.440 177.783 177.300 0.072 0.000 1.115 41 P CA 1.932 65.079 63.100 0.079 0.000 0.956 41 P CB 0.099 31.852 31.700 0.089 0.000 0.774 42 E N -1.060 119.179 120.200 0.066 0.000 2.349 42 E HA 0.130 4.523 4.350 0.071 0.000 0.201 42 E C 0.019 176.648 176.600 0.049 0.000 1.087 42 E CA 0.069 56.503 56.400 0.057 0.000 1.128 42 E CB -0.099 29.634 29.700 0.054 0.000 1.188 42 E HN 0.272 nan 8.360 nan 0.000 0.445 43 K N -0.581 119.850 120.400 0.051 0.000 2.400 43 K HA 0.532 4.895 4.320 0.071 0.000 0.246 43 K C 0.178 176.806 176.600 0.047 0.000 0.995 43 K CA -0.975 55.340 56.287 0.046 0.000 0.840 43 K CB 1.956 34.483 32.500 0.045 0.000 1.293 43 K HN 0.086 nan 8.250 nan 0.000 0.445 44 G N 0.592 109.416 108.800 0.040 0.000 2.557 44 G HA2 0.373 4.376 3.960 0.071 0.000 0.292 44 G HA3 0.373 4.376 3.960 0.071 0.000 0.292 44 G C -0.040 174.889 174.900 0.048 0.000 1.237 44 G CA -0.814 44.308 45.100 0.037 0.000 0.978 44 G HN 0.397 nan 8.290 nan 0.000 0.498 45 L N -0.320 120.930 121.223 0.045 0.000 2.516 45 L HA 0.219 4.602 4.340 0.071 0.000 0.288 45 L C 0.553 177.474 176.870 0.084 0.000 1.246 45 L CA 0.617 55.498 54.840 0.068 0.000 0.844 45 L CB 0.447 42.529 42.059 0.038 0.000 1.106 45 L HN 0.733 nan 8.230 nan 0.000 0.509 46 E N 1.510 121.783 120.200 0.123 0.000 2.304 46 E HA 0.162 4.554 4.350 0.071 0.000 0.277 46 E C -1.560 175.184 176.600 0.240 0.000 0.898 46 E CA -0.831 55.662 56.400 0.154 0.000 0.764 46 E CB 1.026 30.787 29.700 0.102 0.000 1.216 46 E HN 0.430 nan 8.360 nan 0.000 0.419 47 W N 5.542 126.908 121.300 0.110 0.000 2.218 47 W HA 0.327 5.028 4.660 0.069 0.000 0.326 47 W C -0.436 176.211 176.519 0.214 0.000 1.276 47 W CA -0.041 57.410 57.345 0.178 0.000 1.210 47 W CB 1.282 30.831 29.460 0.148 0.000 1.143 47 W HN 0.447 nan 8.180 nan 0.000 0.563 48 V N 4.306 123.882 119.914 -0.563 0.000 2.721 48 V HA 0.486 4.649 4.120 0.071 0.000 0.236 48 V C 0.710 176.258 176.094 -0.910 0.000 1.116 48 V CA 0.973 62.992 62.300 -0.468 0.000 1.148 48 V CB -0.389 31.464 31.823 0.049 0.000 0.886 48 V HN 0.730 nan 8.190 nan 0.000 0.490 49 A N -1.358 120.857 122.820 -1.009 0.000 2.564 49 A HA 0.770 5.133 4.320 0.071 0.000 0.291 49 A C -2.204 175.438 177.584 0.096 0.000 1.102 49 A CA -0.343 51.375 52.037 -0.531 0.000 0.660 49 A CB 1.542 20.538 19.000 -0.007 0.000 1.283 49 A HN 0.280 nan 8.150 nan 0.000 0.430 50 Y N -0.283 120.160 120.300 0.238 0.000 2.544 50 Y HA 0.788 5.379 4.550 0.069 0.000 0.342 50 Y C -0.976 174.896 175.900 -0.046 0.000 1.062 50 Y CA -0.588 57.684 58.100 0.286 0.000 1.023 50 Y CB 1.460 40.308 38.460 0.647 0.000 1.308 50 Y HN 1.041 nan 8.280 nan 0.000 0.457 51 I N 1.411 121.277 120.570 -1.174 0.000 3.560 51 I HA 0.358 4.571 4.170 0.071 0.000 0.308 51 I C 0.024 175.481 176.117 -1.100 0.000 1.202 51 I CA -0.281 60.493 61.300 -0.877 0.000 1.023 51 I CB 2.018 39.787 38.000 -0.385 0.000 1.347 51 I HN 0.721 nan 8.210 nan 0.000 0.467 52 S N -0.443 115.130 115.700 -0.211 0.000 2.486 52 S HA 0.154 4.666 4.470 0.071 0.000 0.220 52 S C 1.362 175.864 174.600 -0.163 0.000 1.011 52 S CA 0.418 58.481 58.200 -0.228 0.000 0.921 52 S CB 0.213 63.294 63.200 -0.198 0.000 0.785 52 S HN 0.827 nan 8.310 nan 0.000 0.517 53 G N 0.472 109.200 108.800 -0.121 0.000 2.985 53 G HA2 0.319 4.321 3.960 0.071 0.000 0.209 53 G HA3 0.319 4.321 3.960 0.071 0.000 0.209 53 G C 0.493 175.349 174.900 -0.073 0.000 1.165 53 G CA 0.228 45.281 45.100 -0.080 0.000 0.776 53 G HN 0.548 nan 8.290 nan 0.000 0.541 54 S N -0.745 114.889 115.700 -0.110 0.000 3.380 54 S HA -0.262 4.250 4.470 0.071 0.000 0.300 54 S C 1.899 176.455 174.600 -0.073 0.000 1.255 54 S CA 0.986 59.129 58.200 -0.096 0.000 0.963 54 S CB -1.794 61.381 63.200 -0.041 0.000 1.106 54 S HN 0.802 nan 8.310 nan 0.000 0.629 55 S N -0.955 114.701 115.700 -0.073 0.000 2.458 55 S HA 0.164 4.676 4.470 0.071 0.000 0.223 55 S C 0.743 175.309 174.600 -0.058 0.000 1.019 55 S CA 0.316 58.489 58.200 -0.045 0.000 0.937 55 S CB 0.193 63.376 63.200 -0.029 0.000 0.788 55 S HN 0.498 nan 8.310 nan 0.000 0.511 56 T N 2.324 116.813 114.554 -0.108 0.000 2.829 56 T HA 0.704 5.097 4.350 0.071 0.000 0.280 56 T C -0.786 173.737 174.700 -0.294 0.000 0.999 56 T CA -0.397 61.601 62.100 -0.169 0.000 0.983 56 T CB 1.250 70.039 68.868 -0.131 0.000 0.968 56 T HN 0.165 nan 8.240 nan 0.000 0.446 57 I N 3.290 123.654 120.570 -0.342 0.000 2.586 57 I HA 0.364 4.576 4.170 0.071 0.000 0.288 57 I C -1.528 174.405 176.117 -0.308 0.000 1.147 57 I CA -0.914 60.171 61.300 -0.358 0.000 1.047 57 I CB 1.844 39.712 38.000 -0.219 0.000 1.244 57 I HN 0.524 nan 8.210 nan 0.000 0.429 58 Y N 5.301 125.624 120.300 0.039 0.000 2.468 58 Y HA 0.631 5.223 4.550 0.070 0.000 0.342 58 Y C -0.776 175.113 175.900 -0.018 0.000 1.021 58 Y CA -1.314 56.921 58.100 0.224 0.000 1.079 58 Y CB 1.558 40.383 38.460 0.608 0.000 1.226 58 Y HN 0.278 nan 8.280 nan 0.000 0.460 59 Y N -0.017 120.571 120.300 0.480 0.000 2.477 59 Y HA 0.689 5.281 4.550 0.069 0.000 0.347 59 Y C 0.108 176.117 175.900 0.182 0.000 0.981 59 Y CA -1.670 56.526 58.100 0.160 0.000 1.033 59 Y CB 1.627 40.153 38.460 0.111 0.000 1.245 59 Y HN 0.727 nan 8.280 nan 0.000 0.455 60 A N 1.434 124.341 122.820 0.144 0.000 2.425 60 A HA 0.123 4.485 4.320 0.071 0.000 0.242 60 A C 0.862 178.532 177.584 0.143 0.000 1.077 60 A CA -0.146 52.019 52.037 0.213 0.000 0.781 60 A CB 0.163 19.202 19.000 0.064 0.000 1.020 60 A HN 0.890 nan 8.150 nan 0.000 0.494 61 D N 1.234 121.722 120.400 0.145 0.000 2.182 61 D HA -0.117 4.565 4.640 0.071 0.000 0.201 61 D C 1.870 178.177 176.300 0.011 0.000 0.986 61 D CA 2.178 56.227 54.000 0.082 0.000 0.847 61 D CB -0.333 40.513 40.800 0.077 0.000 0.942 61 D HN 0.648 nan 8.370 nan 0.000 0.467 62 T N 0.270 114.815 114.554 -0.015 0.000 2.746 62 T HA -0.108 4.285 4.350 0.071 0.000 0.267 62 T C 2.004 176.576 174.700 -0.213 0.000 1.039 62 T CA 1.620 63.671 62.100 -0.081 0.000 1.142 62 T CB -0.093 68.733 68.868 -0.071 0.000 0.866 62 T HN 0.208 nan 8.240 nan 0.000 0.444 63 V N -1.106 118.603 119.914 -0.342 0.000 3.621 63 V HA 0.419 4.582 4.120 0.071 0.000 0.285 63 V C 0.603 176.470 176.094 -0.378 0.000 1.346 63 V CA -0.509 61.372 62.300 -0.697 0.000 1.104 63 V CB -0.630 30.355 31.823 -1.395 0.000 0.913 63 V HN 0.142 nan 8.190 nan 0.000 0.432 64 K N 1.760 122.055 120.400 -0.174 0.000 2.453 64 K HA 0.399 4.761 4.320 0.071 0.000 0.280 64 K C 1.298 177.817 176.600 -0.135 0.000 1.045 64 K CA 1.361 57.581 56.287 -0.113 0.000 1.059 64 K CB -0.173 32.338 32.500 0.018 0.000 0.901 64 K HN 0.783 nan 8.250 nan 0.000 0.475 65 G N 4.020 112.700 108.800 -0.199 0.000 2.213 65 G HA2 -0.276 3.727 3.960 0.071 0.000 0.236 65 G HA3 -0.276 3.727 3.960 0.071 0.000 0.236 65 G C 0.829 175.688 174.900 -0.068 0.000 0.991 65 G CA 0.366 45.396 45.100 -0.116 0.000 0.629 65 G HN 0.671 nan 8.290 nan 0.000 0.517 66 R N -1.331 119.154 120.500 -0.025 0.000 2.342 66 R HA 0.396 4.778 4.340 0.071 0.000 0.204 66 R C 0.126 176.613 176.300 0.311 0.000 0.882 66 R CA 0.080 56.262 56.100 0.137 0.000 1.041 66 R CB 0.459 30.886 30.300 0.212 0.000 1.188 66 R HN 0.244 nan 8.270 nan 0.000 0.598 67 F N 0.674 120.508 119.950 -0.194 0.000 2.470 67 F HA 0.477 5.044 4.527 0.067 0.000 0.329 67 F C 0.306 175.958 175.800 -0.248 0.000 1.072 67 F CA -1.102 56.797 58.000 -0.169 0.000 0.989 67 F CB 1.896 40.843 39.000 -0.089 0.000 1.193 67 F HN -0.338 nan 8.300 nan 0.000 0.481 68 T N 3.371 117.986 114.554 0.101 0.000 2.937 68 T HA 0.457 4.849 4.350 0.071 0.000 0.297 68 T C -0.755 174.130 174.700 0.308 0.000 0.991 68 T CA -0.387 61.818 62.100 0.174 0.000 0.990 68 T CB 1.392 70.299 68.868 0.065 0.000 0.991 68 T HN 0.488 nan 8.240 nan 0.000 0.440 69 I N 3.620 124.493 120.570 0.506 0.000 2.488 69 I HA 0.706 4.919 4.170 0.071 0.000 0.299 69 I C -0.084 176.189 176.117 0.261 0.000 0.984 69 I CA 0.184 61.691 61.300 0.344 0.000 1.250 69 I CB 0.822 38.980 38.000 0.263 0.000 1.389 69 I HN 0.815 nan 8.210 nan 0.000 0.488 70 S N 6.478 122.356 115.700 0.297 0.000 2.615 70 S HA 0.746 5.259 4.470 0.071 0.000 0.269 70 S C -1.075 173.741 174.600 0.360 0.000 1.161 70 S CA -1.120 57.247 58.200 0.279 0.000 0.817 70 S CB 2.066 65.426 63.200 0.268 0.000 1.131 70 S HN 0.875 nan 8.310 nan 0.000 0.467 71 R N -0.303 120.395 120.500 0.330 0.000 2.692 71 R HA 0.650 5.033 4.340 0.071 0.000 0.269 71 R C -2.334 174.176 176.300 0.349 0.000 1.030 71 R CA -0.752 55.534 56.100 0.310 0.000 0.882 71 R CB 1.353 31.764 30.300 0.186 0.000 1.250 71 R HN 0.579 nan 8.270 nan 0.000 0.465 72 D N 1.013 121.624 120.400 0.350 0.000 2.404 72 D HA 0.190 4.873 4.640 0.071 0.000 0.267 72 D C -0.224 176.240 176.300 0.272 0.000 1.194 72 D CA -0.435 53.740 54.000 0.292 0.000 0.910 72 D CB 1.010 42.005 40.800 0.326 0.000 1.090 72 D HN 0.497 nan 8.370 nan 0.000 0.511 73 N N 2.170 121.043 118.700 0.289 0.000 2.060 73 N HA -0.136 4.646 4.740 0.071 0.000 0.195 73 N C -1.117 174.508 175.510 0.193 0.000 1.028 73 N CA 1.215 54.459 53.050 0.324 0.000 0.861 73 N CB -0.779 37.797 38.487 0.148 0.000 1.029 73 N HN 0.504 nan 8.380 nan 0.000 0.428 74 P HA -0.009 nan 4.420 nan 0.000 0.245 74 P C 0.521 177.815 177.300 -0.010 0.000 1.212 74 P CA 1.039 64.161 63.100 0.036 0.000 0.774 74 P CB 0.144 31.863 31.700 0.031 0.000 0.999 75 K N 0.052 120.439 120.400 -0.022 0.000 2.387 75 K HA 0.127 4.489 4.320 0.071 0.000 0.203 75 K C 0.071 176.516 176.600 -0.259 0.000 1.030 75 K CA -0.171 56.067 56.287 -0.081 0.000 1.099 75 K CB -0.183 32.320 32.500 0.005 0.000 0.863 75 K HN -0.271 nan 8.250 nan 0.000 0.529 76 N N 1.179 119.623 118.700 -0.428 0.000 2.710 76 N HA -0.154 4.629 4.740 0.071 0.000 0.249 76 N C -1.506 173.224 175.510 -1.300 0.000 1.059 76 N CA 1.503 53.913 53.050 -1.066 0.000 0.720 76 N CB -1.031 37.045 38.487 -0.685 0.000 0.983 76 N HN 0.192 nan 8.380 nan 0.000 0.544 77 T N -0.168 113.822 114.554 -0.940 0.000 2.876 77 T HA 0.615 5.008 4.350 0.071 0.000 0.289 77 T C -0.245 174.153 174.700 -0.504 0.000 1.014 77 T CA -0.666 61.009 62.100 -0.709 0.000 0.986 77 T CB 2.358 70.885 68.868 -0.569 0.000 1.021 77 T HN 0.119 nan 8.240 nan 0.000 0.458 78 L N 2.529 123.500 121.223 -0.420 0.000 2.334 78 L HA 0.855 5.237 4.340 0.071 0.000 0.272 78 L C -1.668 174.983 176.870 -0.366 0.000 1.020 78 L CA -0.506 54.248 54.840 -0.143 0.000 0.812 78 L CB 0.838 42.896 42.059 -0.001 0.000 1.264 78 L HN 0.580 nan 8.230 nan 0.000 0.439 79 F N 3.465 123.675 119.950 0.433 0.000 2.629 79 F HA 0.623 5.193 4.527 0.070 0.000 0.316 79 F C -0.796 175.189 175.800 0.307 0.000 1.081 79 F CA -0.817 57.383 58.000 0.332 0.000 0.954 79 F CB 1.779 40.868 39.000 0.149 0.000 1.337 79 F HN 0.197 nan 8.300 nan 0.000 0.474 80 L N 3.016 124.306 121.223 0.110 0.000 2.568 80 L HA 0.375 4.757 4.340 0.071 0.000 0.262 80 L C -1.260 175.417 176.870 -0.322 0.000 0.980 80 L CA -0.434 54.200 54.840 -0.344 0.000 0.882 80 L CB 1.335 42.628 42.059 -1.278 0.000 1.198 80 L HN 0.759 nan 8.230 nan 0.000 0.425 81 Q N 4.165 123.853 119.800 -0.187 0.000 2.299 81 Q HA 0.727 5.110 4.340 0.071 0.000 0.246 81 Q C -1.707 174.056 176.000 -0.395 0.000 0.935 81 Q CA 0.135 55.798 55.803 -0.234 0.000 0.887 81 Q CB 1.469 30.132 28.738 -0.125 0.000 1.223 81 Q HN 0.662 nan 8.270 nan 0.000 0.439 82 L N 3.275 124.526 121.223 0.047 0.000 2.830 82 L HA 0.411 4.793 4.340 0.071 0.000 0.259 82 L C -0.744 176.174 176.870 0.079 0.000 0.943 82 L CA -0.405 54.478 54.840 0.072 0.000 0.997 82 L CB 1.833 43.894 42.059 0.004 0.000 1.427 82 L HN 0.646 nan 8.230 nan 0.000 0.456 83 R N 0.209 120.775 120.500 0.111 0.000 2.543 83 R HA 0.356 4.738 4.340 0.071 0.000 0.268 83 R C 1.248 177.607 176.300 0.099 0.000 1.067 83 R CA 0.092 56.245 56.100 0.089 0.000 1.142 83 R CB 1.188 31.539 30.300 0.084 0.000 1.110 83 R HN 0.713 nan 8.270 nan 0.000 0.549 84 S N 0.184 115.935 115.700 0.084 0.000 2.447 84 S HA -0.123 4.389 4.470 0.071 0.000 0.233 84 S C 1.125 175.787 174.600 0.103 0.000 1.006 84 S CA 0.937 59.193 58.200 0.092 0.000 0.957 84 S CB -0.130 63.116 63.200 0.077 0.000 0.773 84 S HN 0.560 nan 8.310 nan 0.000 0.507 85 E N 1.634 121.891 120.200 0.095 0.000 2.409 85 E HA -0.026 4.366 4.350 0.071 0.000 0.198 85 E C 0.851 177.529 176.600 0.130 0.000 1.024 85 E CA 0.937 57.393 56.400 0.093 0.000 0.861 85 E CB -0.254 29.487 29.700 0.069 0.000 0.788 85 E HN 0.567 nan 8.360 nan 0.000 0.521 86 D N -0.466 120.041 120.400 0.178 0.000 2.349 86 D HA -0.015 4.667 4.640 0.071 0.000 0.215 86 D C -0.094 176.385 176.300 0.299 0.000 1.016 86 D CA 0.403 54.579 54.000 0.292 0.000 0.870 86 D CB -0.009 41.007 40.800 0.359 0.000 0.917 86 D HN -0.042 nan 8.370 nan 0.000 0.524 87 T N 1.558 116.231 114.554 0.199 0.000 2.751 87 T HA 0.461 4.854 4.350 0.071 0.000 0.279 87 T C 0.164 174.959 174.700 0.159 0.000 0.941 87 T CA 0.090 62.298 62.100 0.179 0.000 1.192 87 T CB 0.184 69.136 68.868 0.141 0.000 0.883 87 T HN 0.142 nan 8.240 nan 0.000 0.534 88 A N 4.031 126.964 122.820 0.188 0.000 2.511 88 A HA 0.742 5.104 4.320 0.071 0.000 0.293 88 A C -1.203 176.407 177.584 0.043 0.000 1.098 88 A CA -1.016 51.050 52.037 0.047 0.000 0.643 88 A CB 1.097 20.027 19.000 -0.117 0.000 1.302 88 A HN 0.656 nan 8.150 nan 0.000 0.446 89 M N 0.861 120.420 119.600 -0.069 0.000 2.157 89 M HA 0.650 5.172 4.480 0.071 0.000 0.354 89 M C -1.869 174.237 176.300 -0.323 0.000 1.170 89 M CA 0.077 55.304 55.300 -0.123 0.000 1.060 89 M CB 0.339 32.856 32.600 -0.138 0.000 1.615 89 M HN 0.514 nan 8.290 nan 0.000 0.460 90 Y N 4.541 124.714 120.300 -0.212 0.000 2.342 90 Y HA 0.540 5.133 4.550 0.072 0.000 0.334 90 Y C -1.264 174.588 175.900 -0.079 0.000 1.067 90 Y CA -0.120 57.974 58.100 -0.010 0.000 1.128 90 Y CB 1.025 39.518 38.460 0.055 0.000 1.200 90 Y HN 0.550 nan 8.280 nan 0.000 0.464 91 Y N 1.267 121.873 120.300 0.510 0.000 2.477 91 Y HA 0.560 5.137 4.550 0.045 0.000 0.347 91 Y C -0.136 175.895 175.900 0.219 0.000 0.981 91 Y CA -1.520 56.785 58.100 0.341 0.000 1.033 91 Y CB 1.379 39.966 38.460 0.212 0.000 1.245 91 Y HN 0.716 nan 8.280 nan 0.000 0.455 92 c N 0.544 119.126 118.600 -0.031 0.000 2.399 92 c HA 1.039 5.651 4.570 0.071 0.000 0.348 92 c C -0.049 173.971 174.090 -0.116 0.000 1.183 92 c CA -0.767 55.240 56.329 -0.536 0.000 2.023 92 c CB 0.592 42.463 42.510 -1.064 0.000 2.361 92 c HN 1.066 nan 8.230 nan 0.000 0.521 93 A N 1.686 124.445 122.820 -0.100 0.000 2.574 93 A HA 0.780 5.142 4.320 0.071 0.000 0.297 93 A C -0.488 177.038 177.584 -0.096 0.000 1.062 93 A CA -0.692 51.328 52.037 -0.029 0.000 0.686 93 A CB 0.987 20.022 19.000 0.058 0.000 1.285 93 A HN 1.065 nan 8.150 nan 0.000 0.403 94 R N 0.444 120.861 120.500 -0.139 0.000 2.774 94 R HA 0.307 4.690 4.340 0.071 0.000 0.269 94 R C 1.599 177.831 176.300 -0.113 0.000 1.068 94 R CA 0.986 56.972 56.100 -0.190 0.000 1.180 94 R CB 0.449 30.478 30.300 -0.451 0.000 1.077 94 R HN 0.947 nan 8.270 nan 0.000 0.513 95 G N 0.917 109.715 108.800 -0.004 0.000 2.450 95 G HA2 -0.277 3.726 3.960 0.071 0.000 0.220 95 G HA3 -0.277 3.726 3.960 0.071 0.000 0.220 95 G C 0.558 175.552 174.900 0.156 0.000 1.130 95 G CA 1.111 46.280 45.100 0.116 0.000 0.760 95 G HN 0.845 nan 8.290 nan 0.000 0.557 96 D N -1.680 118.791 120.400 0.118 0.000 2.358 96 D HA 0.038 4.721 4.640 0.071 0.000 0.224 96 D C 0.149 176.583 176.300 0.223 0.000 1.123 96 D CA -1.238 52.868 54.000 0.177 0.000 0.833 96 D CB -0.761 40.154 40.800 0.193 0.000 0.946 96 D HN 0.356 nan 8.370 nan 0.000 0.505 97 Y N -0.612 119.763 120.300 0.125 0.000 3.396 97 Y HA -0.309 4.283 4.550 0.069 0.000 0.214 97 Y C -0.166 175.752 175.900 0.030 0.000 1.203 97 Y CA 0.007 58.145 58.100 0.064 0.000 1.401 97 Y CB -2.903 35.566 38.460 0.015 0.000 1.409 97 Y HN 0.261 nan 8.280 nan 0.000 0.594 98 Y N 1.292 121.583 120.300 -0.014 0.000 2.632 98 Y HA 0.360 4.953 4.550 0.071 0.000 0.329 98 Y C 1.300 177.160 175.900 -0.067 0.000 1.174 98 Y CA -0.103 57.953 58.100 -0.074 0.000 1.469 98 Y CB 0.439 38.775 38.460 -0.206 0.000 1.242 98 Y HN 0.293 nan 8.280 nan 0.000 0.540 99 G N 3.421 111.997 108.800 -0.374 0.000 2.559 99 G HA2 0.414 4.417 3.960 0.071 0.000 0.235 99 G HA3 0.414 4.417 3.960 0.071 0.000 0.235 99 G C 0.117 174.992 174.900 -0.041 0.000 1.266 99 G CA 0.167 45.142 45.100 -0.209 0.000 0.847 99 G HN 1.116 nan 8.290 nan 0.000 0.583 100 G N -0.679 108.104 108.800 -0.028 0.000 2.896 100 G HA2 0.775 4.778 3.960 0.071 0.000 0.247 100 G HA3 0.775 4.778 3.960 0.071 0.000 0.247 100 G C -0.610 174.172 174.900 -0.195 0.000 1.187 100 G CA 0.129 45.190 45.100 -0.065 0.000 0.837 100 G HN 1.288 nan 8.290 nan 0.000 0.559 101 A N -1.290 121.307 122.820 -0.372 0.000 2.279 101 A HA 0.580 4.942 4.320 0.071 0.000 0.303 101 A C 0.741 178.030 177.584 -0.491 0.000 1.108 101 A CA -0.450 51.118 52.037 -0.782 0.000 0.830 101 A CB 0.451 18.305 19.000 -1.911 0.000 1.106 101 A HN 0.652 nan 8.150 nan 0.000 0.493 102 Y N 0.074 120.048 120.300 -0.542 0.000 2.298 102 Y HA -0.245 4.348 4.550 0.070 0.000 0.287 102 Y C 1.992 177.864 175.900 -0.046 0.000 1.164 102 Y CA 2.040 60.016 58.100 -0.205 0.000 1.229 102 Y CB -0.456 37.946 38.460 -0.097 0.000 0.977 102 Y HN 0.945 nan 8.280 nan 0.000 0.538 103 W N -0.767 120.626 121.300 0.155 0.000 2.576 103 W HA 0.445 5.139 4.660 0.057 0.000 0.270 103 W C 1.065 177.619 176.519 0.058 0.000 1.255 103 W CA 0.930 58.316 57.345 0.068 0.000 1.314 103 W CB -0.707 28.785 29.460 0.053 0.000 1.101 103 W HN 0.093 nan 8.180 nan 0.000 0.595 104 G N -0.083 108.848 108.800 0.218 0.000 2.441 104 G HA2 0.283 4.285 3.960 0.071 0.000 0.222 104 G HA3 0.283 4.285 3.960 0.071 0.000 0.222 104 G C -1.770 173.245 174.900 0.193 0.000 1.254 104 G CA -0.788 44.450 45.100 0.230 0.000 0.959 104 G HN 0.132 nan 8.290 nan 0.000 0.474 105 Q N -0.303 119.661 119.800 0.272 0.000 2.285 105 Q HA 0.619 5.001 4.340 0.071 0.000 0.269 105 Q C 0.023 176.276 176.000 0.421 0.000 1.030 105 Q CA 1.175 57.175 55.803 0.329 0.000 0.788 105 Q CB 1.576 30.497 28.738 0.304 0.000 1.266 105 Q HN 2.537 nan 8.270 nan 0.000 0.438 106 G N 1.133 110.116 108.800 0.306 0.000 2.712 106 G HA2 0.003 4.006 3.960 0.071 0.000 0.683 106 G HA3 0.003 4.006 3.960 0.071 0.000 0.683 106 G C -1.002 173.906 174.900 0.013 0.000 1.320 106 G CA -0.381 44.648 45.100 -0.119 0.000 0.847 106 G HN 0.780 nan 8.290 nan 0.000 0.553 107 T N -0.417 114.121 114.554 -0.028 0.000 2.928 107 T HA 0.563 4.955 4.350 0.071 0.000 0.296 107 T C -0.492 174.233 174.700 0.041 0.000 1.000 107 T CA -0.213 61.913 62.100 0.044 0.000 0.989 107 T CB 1.141 70.064 68.868 0.091 0.000 1.005 107 T HN 1.725 nan 8.240 nan 0.000 0.442 108 L N 6.533 127.763 121.223 0.012 0.000 2.326 108 L HA 0.854 5.236 4.340 0.071 0.000 0.278 108 L C -0.701 176.184 176.870 0.025 0.000 1.092 108 L CA -0.317 54.543 54.840 0.033 0.000 0.810 108 L CB 1.300 43.355 42.059 -0.007 0.000 1.153 108 L HN 0.502 nan 8.230 nan 0.000 0.439 109 V N 3.700 123.660 119.914 0.077 0.000 2.569 109 V HA 0.656 4.819 4.120 0.071 0.000 0.301 109 V C -0.578 175.553 176.094 0.063 0.000 1.044 109 V CA 0.012 62.322 62.300 0.018 0.000 0.874 109 V CB 1.926 33.695 31.823 -0.090 0.000 1.002 109 V HN 0.927 nan 8.190 nan 0.000 0.424 110 T N 5.774 120.345 114.554 0.028 0.000 2.829 110 T HA 0.612 5.005 4.350 0.071 0.000 0.282 110 T C -0.344 174.409 174.700 0.089 0.000 0.990 110 T CA -0.385 61.755 62.100 0.066 0.000 1.028 110 T CB 1.588 70.464 68.868 0.014 0.000 0.951 110 T HN 0.709 nan 8.240 nan 0.000 0.460 111 V N 3.017 123.005 119.914 0.122 0.000 2.294 111 V HA 0.674 4.836 4.120 0.071 0.000 0.272 111 V C 0.233 176.415 176.094 0.145 0.000 1.027 111 V CA -0.042 62.324 62.300 0.110 0.000 0.823 111 V CB 0.490 32.371 31.823 0.096 0.000 1.030 111 V HN 1.014 nan 8.190 nan 0.000 0.457 112 S N 3.188 118.988 115.700 0.167 0.000 3.047 112 S HA 0.806 5.318 4.470 0.071 0.000 0.308 112 S C -0.205 174.474 174.600 0.132 0.000 1.245 112 S CA 0.362 58.667 58.200 0.176 0.000 1.109 112 S CB 0.802 64.205 63.200 0.339 0.000 1.417 112 S HN 0.938 nan 8.310 nan 0.000 0.555 116 T N 2.352 117.074 114.554 0.281 0.000 2.926 116 T HA 0.453 4.845 4.350 0.071 0.000 0.307 116 T C -0.358 174.505 174.700 0.272 0.000 1.059 116 T CA 0.376 62.679 62.100 0.339 0.000 1.122 116 T CB 0.426 69.410 68.868 0.194 0.000 0.972 116 T HN 0.568 nan 8.240 nan 0.000 0.545 117 T N 1.554 116.315 114.554 0.345 0.000 3.041 117 T HA 0.588 4.980 4.350 0.071 0.000 0.321 117 T C -0.487 174.389 174.700 0.293 0.000 1.184 117 T CA -0.731 61.518 62.100 0.249 0.000 1.050 117 T CB 1.509 70.501 68.868 0.207 0.000 1.159 117 T HN 0.780 nan 8.240 nan 0.000 0.469 118 A N 4.479 127.423 122.820 0.207 0.000 2.354 118 A HA 0.790 5.152 4.320 0.071 0.000 0.269 118 A C -2.216 175.430 177.584 0.102 0.000 1.109 118 A CA -1.368 50.783 52.037 0.190 0.000 0.800 118 A CB -0.054 19.017 19.000 0.118 0.000 1.045 118 A HN 0.546 nan 8.150 nan 0.000 0.489 119 P HA 0.310 nan 4.420 nan 0.000 0.276 119 P C -0.687 176.569 177.300 -0.073 0.000 1.261 119 P CA -0.349 62.753 63.100 0.003 0.000 0.800 119 P CB 1.134 32.744 31.700 -0.150 0.000 1.066 120 S N -0.041 115.574 115.700 -0.142 0.000 2.596 120 S HA 0.337 4.850 4.470 0.071 0.000 0.318 120 S C -0.161 174.052 174.600 -0.645 0.000 1.097 120 S CA -0.636 57.340 58.200 -0.374 0.000 1.080 120 S CB 0.779 63.787 63.200 -0.319 0.000 0.991 120 S HN 0.178 nan 8.310 nan 0.000 0.471 121 V N 4.662 124.242 119.914 -0.557 0.000 2.432 121 V HA 0.408 4.570 4.120 0.071 0.000 0.275 121 V C -1.164 174.646 176.094 -0.474 0.000 1.043 121 V CA -0.351 61.695 62.300 -0.423 0.000 0.925 121 V CB 0.078 31.762 31.823 -0.233 0.000 0.985 121 V HN 0.762 nan 8.190 nan 0.000 0.466 122 Y N 5.903 126.213 120.300 0.017 0.000 2.391 122 Y HA 0.509 5.101 4.550 0.070 0.000 0.341 122 Y C -2.286 173.639 175.900 0.042 0.000 0.965 122 Y CA -3.267 54.852 58.100 0.031 0.000 1.067 122 Y CB 2.098 40.581 38.460 0.038 0.000 1.199 122 Y HN 0.430 nan 8.280 nan 0.000 0.450 123 P HA 0.250 nan 4.420 nan 0.000 0.282 123 P C -0.944 176.450 177.300 0.155 0.000 1.262 123 P CA -0.111 63.089 63.100 0.167 0.000 0.773 123 P CB 1.235 33.028 31.700 0.156 0.000 0.879 124 L N 3.091 124.400 121.223 0.143 0.000 2.264 124 L HA 0.593 4.976 4.340 0.071 0.000 0.287 124 L C 0.771 177.661 176.870 0.032 0.000 1.039 124 L CA -0.654 54.241 54.840 0.092 0.000 0.829 124 L CB 1.094 43.208 42.059 0.091 0.000 1.211 124 L HN 0.367 nan 8.230 nan 0.000 0.427 125 A N 5.229 128.074 122.820 0.042 0.000 2.281 125 A HA 0.793 5.156 4.320 0.071 0.000 0.329 125 A C -2.129 175.463 177.584 0.013 0.000 1.122 125 A CA -1.491 50.548 52.037 0.004 0.000 0.850 125 A CB 1.059 20.175 19.000 0.193 0.000 1.207 125 A HN 0.435 nan 8.150 nan 0.000 0.495 126 P HA -0.005 nan 4.420 nan 0.000 0.197 126 P C 1.272 178.621 177.300 0.081 0.000 1.076 126 P CA 1.933 65.060 63.100 0.046 0.000 0.876 126 P CB 0.124 31.869 31.700 0.075 0.000 0.705 127 V N -2.666 117.320 119.914 0.119 0.000 0.421 127 V HA -0.373 3.789 4.120 0.071 0.000 0.092 127 V C 1.593 177.724 176.094 0.061 0.000 2.633 127 V CA 2.540 64.893 62.300 0.089 0.000 3.758 127 V CB -1.880 29.985 31.823 0.071 0.000 1.024 127 V HN 0.490 nan 8.190 nan 0.000 1.077 128 C N -2.057 117.272 119.300 0.049 0.000 2.646 128 C HA 0.651 5.153 4.460 0.071 0.000 0.428 128 C C 2.142 177.147 174.990 0.026 0.000 1.492 128 C CA 0.588 59.625 59.018 0.032 0.000 2.538 128 C CB -0.317 27.436 27.740 0.021 0.000 2.609 128 C HN 2.107 nan 8.230 nan 0.000 0.594 129 G N 3.937 112.748 108.800 0.018 0.000 2.042 129 G HA2 -0.108 3.895 3.960 0.071 0.000 0.249 129 G HA3 -0.108 3.895 3.960 0.071 0.000 0.249 129 G C -0.051 174.843 174.900 -0.010 0.000 0.736 129 G CA 1.287 46.385 45.100 -0.004 0.000 0.950 129 G HN 0.785 nan 8.290 nan 0.000 0.402 134 T N -0.791 113.760 114.554 -0.004 0.000 3.694 134 T HA 0.544 4.936 4.350 0.071 0.000 0.309 134 T C 0.623 175.325 174.700 0.002 0.000 0.869 134 T CA 0.757 62.855 62.100 -0.003 0.000 1.060 134 T CB -0.065 68.800 68.868 -0.005 0.000 1.119 134 T HN 1.377 nan 8.240 nan 0.000 0.576 135 G N 0.698 109.501 108.800 0.006 0.000 2.825 135 G HA2 0.309 4.311 3.960 0.071 0.000 0.100 135 G HA3 0.309 4.311 3.960 0.071 0.000 0.100 135 G C -0.203 174.705 174.900 0.014 0.000 1.195 135 G CA 0.510 45.615 45.100 0.009 0.000 1.317 135 G HN 0.079 nan 8.290 nan 0.000 0.632 136 S N 1.082 116.790 115.700 0.014 0.000 2.786 136 S HA 0.347 4.859 4.470 0.071 0.000 0.223 136 S C 0.557 175.170 174.600 0.021 0.000 0.956 136 S CA 0.671 58.883 58.200 0.019 0.000 0.961 136 S CB -0.472 62.738 63.200 0.016 0.000 0.784 136 S HN 0.871 nan 8.310 nan 0.000 0.519 137 S N 0.548 116.257 115.700 0.015 0.000 2.503 137 S HA 0.715 5.227 4.470 0.071 0.000 0.301 137 S C -0.613 173.991 174.600 0.006 0.000 1.087 137 S CA -0.822 57.383 58.200 0.009 0.000 1.042 137 S CB 1.966 65.163 63.200 -0.004 0.000 1.043 137 S HN 0.065 nan 8.310 nan 0.000 0.489 138 V N 2.335 122.250 119.914 0.001 0.000 2.555 138 V HA 0.820 4.982 4.120 0.071 0.000 0.302 138 V C -0.286 175.749 176.094 -0.099 0.000 1.038 138 V CA -0.238 62.053 62.300 -0.016 0.000 0.887 138 V CB 1.837 33.694 31.823 0.058 0.000 0.991 138 V HN 1.225 nan 8.190 nan 0.000 0.434 139 T N 5.199 119.680 114.554 -0.122 0.000 2.859 139 T HA 0.817 5.210 4.350 0.071 0.000 0.281 139 T C -0.929 173.618 174.700 -0.254 0.000 1.005 139 T CA -0.679 61.317 62.100 -0.174 0.000 1.025 139 T CB 1.514 70.323 68.868 -0.099 0.000 0.977 139 T HN 0.490 nan 8.240 nan 0.000 0.458 140 L N 1.511 122.528 121.223 -0.344 0.000 2.333 140 L HA 0.933 5.316 4.340 0.071 0.000 0.263 140 L C 0.642 177.397 176.870 -0.192 0.000 1.014 140 L CA -0.460 54.161 54.840 -0.365 0.000 0.820 140 L CB 1.953 43.663 42.059 -0.582 0.000 1.352 140 L HN 1.128 nan 8.230 nan 0.000 0.421 141 G N -1.219 107.597 108.800 0.026 0.000 3.015 141 G HA2 0.655 4.657 3.960 0.071 0.000 0.281 141 G HA3 0.655 4.657 3.960 0.071 0.000 0.281 141 G C -1.862 173.313 174.900 0.458 0.000 1.386 141 G CA -0.582 44.672 45.100 0.256 0.000 0.959 141 G HN 0.707 nan 8.290 nan 0.000 0.522 142 c N -0.203 118.631 118.600 0.391 0.000 2.871 142 c HA 0.658 5.271 4.570 0.071 0.000 0.378 142 c C -1.588 172.601 174.090 0.165 0.000 1.052 142 c CA -0.714 55.738 56.329 0.205 0.000 1.250 142 c CB 0.350 42.833 42.510 -0.045 0.000 1.689 142 c HN 0.853 nan 8.230 nan 0.000 0.506 143 L N 6.819 128.129 121.223 0.146 0.000 2.325 143 L HA 0.790 5.173 4.340 0.071 0.000 0.281 143 L C -0.799 176.124 176.870 0.089 0.000 1.004 143 L CA -0.058 54.876 54.840 0.157 0.000 0.823 143 L CB 1.748 43.935 42.059 0.213 0.000 1.236 143 L HN 0.534 nan 8.230 nan 0.000 0.415 144 V N 5.976 125.938 119.914 0.081 0.000 2.311 144 V HA 0.482 4.645 4.120 0.071 0.000 0.275 144 V C -0.077 176.125 176.094 0.180 0.000 1.022 144 V CA -0.576 61.746 62.300 0.037 0.000 0.830 144 V CB 0.723 32.538 31.823 -0.014 0.000 1.012 144 V HN 0.842 nan 8.190 nan 0.000 0.452 145 K N 2.540 123.021 120.400 0.134 0.000 2.395 145 K HA 0.829 5.192 4.320 0.071 0.000 0.247 145 K C 0.431 177.131 176.600 0.166 0.000 0.973 145 K CA -0.371 56.026 56.287 0.184 0.000 0.828 145 K CB 2.100 34.711 32.500 0.184 0.000 1.272 145 K HN 0.879 nan 8.250 nan 0.000 0.439 146 G N 1.384 110.250 108.800 0.109 0.000 2.333 146 G HA2 -0.264 3.738 3.960 0.071 0.000 0.296 146 G HA3 -0.264 3.738 3.960 0.071 0.000 0.296 146 G C -0.762 174.219 174.900 0.135 0.000 1.059 146 G CA 0.908 46.054 45.100 0.076 0.000 1.050 146 G HN 0.767 nan 8.290 nan 0.000 0.508 147 Y N -2.148 118.186 120.300 0.056 0.000 2.598 147 Y HA 0.888 5.471 4.550 0.055 0.000 0.340 147 Y C -0.617 175.424 175.900 0.235 0.000 1.038 147 Y CA -3.179 54.929 58.100 0.014 0.000 1.100 147 Y CB 1.612 39.900 38.460 -0.287 0.000 1.281 147 Y HN 0.507 nan 8.280 nan 0.000 0.488 148 F N 3.237 123.366 119.950 0.299 0.000 2.669 148 F HA 0.595 5.169 4.527 0.078 0.000 0.315 148 F C -3.065 172.997 175.800 0.437 0.000 1.109 148 F CA -1.856 56.358 58.000 0.357 0.000 1.028 148 F CB 2.312 41.416 39.000 0.175 0.000 1.287 148 F HN 0.462 nan 8.300 nan 0.000 0.452 149 P HA 0.256 nan 4.420 nan 0.000 0.310 149 P C -1.023 176.242 177.300 -0.057 0.000 1.309 149 P CA -0.277 62.342 63.100 -0.802 0.000 0.769 149 P CB 1.355 32.525 31.700 -0.883 0.000 1.327 150 E N 0.169 120.200 120.200 -0.282 0.000 2.349 150 E HA 0.290 4.683 4.350 0.071 0.000 0.262 150 E C -1.765 174.772 176.600 -0.106 0.000 1.088 150 E CA -1.265 55.008 56.400 -0.213 0.000 0.899 150 E CB 0.258 29.673 29.700 -0.475 0.000 1.044 150 E HN 0.419 nan 8.360 nan 0.000 0.420 151 P HA 0.353 nan 4.420 nan 0.000 0.289 151 P C -0.903 176.357 177.300 -0.067 0.000 1.300 151 P CA -0.556 62.498 63.100 -0.077 0.000 0.828 151 P CB 1.340 32.993 31.700 -0.079 0.000 1.235 152 V N -0.260 119.549 119.914 -0.176 0.000 2.709 152 V HA 0.351 4.514 4.120 0.071 0.000 0.308 152 V C -0.115 175.877 176.094 -0.170 0.000 1.062 152 V CA -0.305 61.835 62.300 -0.267 0.000 0.901 152 V CB 2.196 33.658 31.823 -0.601 0.000 1.003 152 V HN 0.581 nan 8.190 nan 0.000 0.425 153 T N 6.096 120.563 114.554 -0.145 0.000 2.795 153 T HA 0.696 5.088 4.350 0.071 0.000 0.282 153 T C -0.460 174.158 174.700 -0.136 0.000 0.980 153 T CA -0.076 61.958 62.100 -0.109 0.000 1.012 153 T CB 1.201 70.015 68.868 -0.089 0.000 0.936 153 T HN 0.489 nan 8.240 nan 0.000 0.457 163 S N -0.243 115.476 115.700 0.031 0.000 3.419 163 S HA -0.207 4.305 4.470 0.071 0.000 0.350 163 S C 1.382 175.987 174.600 0.007 0.000 1.128 163 S CA 1.979 60.183 58.200 0.006 0.000 0.999 163 S CB -1.172 62.034 63.200 0.009 0.000 0.923 163 S HN 1.128 nan 8.310 nan 0.000 0.522 164 G N -1.025 107.791 108.800 0.027 0.000 2.234 164 G HA2 -0.334 3.668 3.960 0.071 0.000 0.235 164 G HA3 -0.334 3.668 3.960 0.071 0.000 0.235 164 G C 0.896 175.811 174.900 0.025 0.000 0.997 164 G CA 0.629 45.739 45.100 0.016 0.000 0.623 164 G HN 0.856 nan 8.290 nan 0.000 0.514 165 S N -0.493 115.230 115.700 0.038 0.000 2.383 165 S HA 0.050 4.562 4.470 0.071 0.000 0.229 165 S C 0.956 175.581 174.600 0.042 0.000 1.030 165 S CA 1.223 59.443 58.200 0.034 0.000 1.002 165 S CB 0.022 63.247 63.200 0.041 0.000 0.829 165 S HN 0.649 nan 8.310 nan 0.000 0.467 166 L N 2.656 123.926 121.223 0.078 0.000 2.282 166 L HA 0.362 4.745 4.340 0.071 0.000 0.287 166 L C 0.704 177.614 176.870 0.067 0.000 1.075 166 L CA -0.124 54.756 54.840 0.068 0.000 0.839 166 L CB 0.363 42.485 42.059 0.106 0.000 1.219 166 L HN 0.137 nan 8.230 nan 0.000 0.434 167 S N 0.495 116.200 115.700 0.009 0.000 2.589 167 S HA 0.205 4.718 4.470 0.071 0.000 0.235 167 S C 0.770 175.335 174.600 -0.059 0.000 1.051 167 S CA -0.067 58.128 58.200 -0.008 0.000 0.978 167 S CB 0.057 63.248 63.200 -0.014 0.000 0.929 167 S HN 0.516 nan 8.310 nan 0.000 0.523 168 S N 1.114 116.772 115.700 -0.070 0.000 2.537 168 S HA 0.625 5.137 4.470 0.071 0.000 0.275 168 S C 0.630 175.147 174.600 -0.138 0.000 1.272 168 S CA 0.593 58.736 58.200 -0.094 0.000 1.050 168 S CB 0.183 63.342 63.200 -0.067 0.000 0.961 168 S HN 1.533 nan 8.310 nan 0.000 0.496 172 H N 3.827 122.796 119.070 -0.168 0.000 2.529 172 H HA 0.582 5.175 4.556 0.063 0.000 0.348 172 H C -0.861 174.241 175.328 -0.376 0.000 1.079 172 H CA -0.428 55.409 56.048 -0.352 0.000 1.198 172 H CB 2.351 31.756 29.762 -0.595 0.000 1.521 172 H HN 0.659 nan 8.280 nan 0.000 0.514 173 T N 4.796 119.217 114.554 -0.222 0.000 2.809 173 T HA 0.263 4.656 4.350 0.071 0.000 0.296 173 T C -0.015 174.596 174.700 -0.148 0.000 1.015 173 T CA -0.626 61.427 62.100 -0.079 0.000 0.954 173 T CB -0.102 68.780 68.868 0.024 0.000 0.950 173 T HN 0.208 nan 8.240 nan 0.000 0.450 174 F N 4.802 124.830 119.950 0.129 0.000 2.443 174 F HA 0.345 4.912 4.527 0.066 0.000 0.353 174 F C -1.412 174.445 175.800 0.095 0.000 1.101 174 F CA -2.432 55.630 58.000 0.103 0.000 1.226 174 F CB 0.062 39.115 39.000 0.088 0.000 1.140 174 F HN 0.305 nan 8.300 nan 0.000 0.557 175 P HA 0.057 nan 4.420 nan 0.000 0.267 175 P C -0.624 176.783 177.300 0.178 0.000 1.200 175 P CA -0.276 62.921 63.100 0.163 0.000 0.772 175 P CB 0.485 32.266 31.700 0.135 0.000 0.855 176 A N 2.832 125.742 122.820 0.149 0.000 2.520 176 A HA 0.276 4.638 4.320 0.071 0.000 0.235 176 A C 0.020 177.737 177.584 0.221 0.000 1.065 176 A CA 0.024 52.168 52.037 0.179 0.000 0.764 176 A CB -0.133 18.908 19.000 0.068 0.000 1.002 176 A HN 0.386 nan 8.150 nan 0.000 0.502 177 V N 3.603 123.654 119.914 0.229 0.000 2.483 177 V HA 0.288 4.451 4.120 0.071 0.000 0.297 177 V C -0.354 175.803 176.094 0.106 0.000 1.027 177 V CA -0.477 61.924 62.300 0.168 0.000 0.855 177 V CB 1.343 33.219 31.823 0.089 0.000 0.995 177 V HN 0.822 nan 8.190 nan 0.000 0.424 178 L N 4.834 126.066 121.223 0.015 0.000 2.313 178 L HA 0.470 4.853 4.340 0.071 0.000 0.282 178 L C -0.045 176.714 176.870 -0.185 0.000 1.092 178 L CA 0.797 55.436 54.840 -0.334 0.000 0.831 178 L CB 0.879 42.663 42.059 -0.458 0.000 1.159 178 L HN 0.808 nan 8.230 nan 0.000 0.442 179 Q N 3.878 123.561 119.800 -0.195 0.000 2.310 179 Q HA 0.627 5.009 4.340 0.071 0.000 0.270 179 Q C -0.725 175.192 176.000 -0.139 0.000 1.025 179 Q CA -0.365 55.366 55.803 -0.120 0.000 0.772 179 Q CB 1.260 29.952 28.738 -0.076 0.000 1.253 179 Q HN 0.969 nan 8.270 nan 0.000 0.450 184 L N 0.108 121.170 121.223 -0.269 0.000 2.376 184 L HA 0.554 4.936 4.340 0.071 0.000 0.258 184 L C -0.979 175.641 176.870 -0.417 0.000 1.013 184 L CA -0.898 53.815 54.840 -0.211 0.000 0.822 184 L CB 1.942 43.937 42.059 -0.108 0.000 1.388 184 L HN -0.172 nan 8.230 nan 0.000 0.413 185 Y N -0.595 119.435 120.300 -0.451 0.000 2.487 185 Y HA 0.674 5.276 4.550 0.086 0.000 0.337 185 Y C -0.001 175.531 175.900 -0.614 0.000 1.076 185 Y CA -0.628 57.067 58.100 -0.676 0.000 1.115 185 Y CB 2.409 40.131 38.460 -1.231 0.000 1.235 185 Y HN 0.364 nan 8.280 nan 0.000 0.468 186 T N 3.996 118.514 114.554 -0.061 0.000 2.886 186 T HA 0.654 5.046 4.350 0.071 0.000 0.292 186 T C -1.497 173.325 174.700 0.203 0.000 1.012 186 T CA -0.687 61.474 62.100 0.102 0.000 0.982 186 T CB 1.367 70.281 68.868 0.077 0.000 1.018 186 T HN 0.581 nan 8.240 nan 0.000 0.451 187 L N 2.106 123.501 121.223 0.287 0.000 2.434 187 L HA 0.869 5.252 4.340 0.071 0.000 0.260 187 L C -1.099 175.903 176.870 0.221 0.000 0.983 187 L CA -0.422 54.576 54.840 0.263 0.000 0.820 187 L CB 2.056 44.291 42.059 0.294 0.000 1.361 187 L HN 0.838 nan 8.230 nan 0.000 0.410 188 S N 1.528 117.388 115.700 0.266 0.000 2.588 188 S HA 0.787 5.300 4.470 0.071 0.000 0.275 188 S C -1.003 173.848 174.600 0.418 0.000 1.130 188 S CA -0.739 57.637 58.200 0.294 0.000 0.855 188 S CB 1.792 65.139 63.200 0.245 0.000 1.116 188 S HN 0.673 nan 8.310 nan 0.000 0.472 189 S N 0.797 116.739 115.700 0.403 0.000 2.547 189 S HA 0.796 5.308 4.470 0.071 0.000 0.281 189 S C -0.849 174.077 174.600 0.544 0.000 1.118 189 S CA -0.460 58.015 58.200 0.459 0.000 0.947 189 S CB 1.371 64.852 63.200 0.468 0.000 1.053 189 S HN 1.297 nan 8.310 nan 0.000 0.482 190 S N 2.598 118.524 115.700 0.376 0.000 2.503 190 S HA 0.841 5.353 4.470 0.071 0.000 0.301 190 S C -0.926 173.595 174.600 -0.132 0.000 1.087 190 S CA -0.690 57.613 58.200 0.172 0.000 1.042 190 S CB 1.585 64.930 63.200 0.241 0.000 1.043 190 S HN 0.935 nan 8.310 nan 0.000 0.489 191 V N 2.366 121.984 119.914 -0.494 0.000 2.686 191 V HA 0.700 4.862 4.120 0.071 0.000 0.306 191 V C -1.000 174.836 176.094 -0.431 0.000 1.065 191 V CA -0.200 61.693 62.300 -0.678 0.000 0.894 191 V CB 2.196 33.169 31.823 -1.416 0.000 1.004 191 V HN 1.126 nan 8.190 nan 0.000 0.424 192 T N 6.646 121.039 114.554 -0.267 0.000 2.756 192 T HA 0.635 5.027 4.350 0.071 0.000 0.290 192 T C -0.201 174.410 174.700 -0.148 0.000 0.985 192 T CA -0.254 61.744 62.100 -0.170 0.000 0.955 192 T CB 1.145 69.966 68.868 -0.078 0.000 0.930 192 T HN 1.031 nan 8.240 nan 0.000 0.451 193 V N 0.655 120.492 119.914 -0.128 0.000 3.204 193 V HA 0.894 5.056 4.120 0.071 0.000 0.316 193 V C 0.394 176.477 176.094 -0.019 0.000 1.160 193 V CA -1.219 61.040 62.300 -0.069 0.000 1.044 193 V CB 1.327 33.121 31.823 -0.048 0.000 1.136 193 V HN 0.859 nan 8.190 nan 0.000 0.455 194 T N -0.928 113.632 114.554 0.011 0.000 2.910 194 T HA 0.285 4.677 4.350 0.071 0.000 0.293 194 T C 1.273 176.009 174.700 0.060 0.000 1.015 194 T CA 0.267 62.383 62.100 0.026 0.000 1.094 194 T CB 1.016 69.898 68.868 0.023 0.000 0.968 194 T HN 1.501 nan 8.240 nan 0.000 0.521 195 S N 1.857 117.592 115.700 0.058 0.000 2.440 195 S HA -0.068 4.445 4.470 0.071 0.000 0.240 195 S C 1.079 175.727 174.600 0.080 0.000 1.014 195 S CA 0.390 58.639 58.200 0.082 0.000 0.980 195 S CB -0.731 62.503 63.200 0.058 0.000 0.775 195 S HN 0.737 nan 8.310 nan 0.000 0.499 199 W N 4.481 125.779 121.300 -0.003 0.000 2.438 199 W HA 0.614 5.319 4.660 0.075 0.000 0.324 199 W C -2.921 173.602 176.519 0.007 0.000 1.119 199 W CA -1.794 55.554 57.345 0.005 0.000 1.221 199 W CB 0.773 30.233 29.460 -0.000 0.000 1.253 199 W HN 0.040 nan 8.180 nan 0.000 0.555 203 Q N 3.565 123.389 119.800 0.041 0.000 2.286 203 Q HA 0.433 4.815 4.340 0.071 0.000 0.267 203 Q C -0.386 175.697 176.000 0.138 0.000 1.028 203 Q CA -0.039 55.812 55.803 0.079 0.000 0.901 203 Q CB 0.532 29.325 28.738 0.091 0.000 1.183 203 Q HN 0.543 nan 8.270 nan 0.000 0.392 204 S N 3.073 118.844 115.700 0.119 0.000 2.481 204 S HA 0.304 4.816 4.470 0.071 0.000 0.282 204 S C 0.032 174.762 174.600 0.216 0.000 1.243 204 S CA -0.468 57.830 58.200 0.165 0.000 1.078 204 S CB 0.048 63.314 63.200 0.110 0.000 0.916 204 S HN 0.473 nan 8.310 nan 0.000 0.495 205 I N 3.317 124.078 120.570 0.318 0.000 2.377 205 I HA 0.376 4.589 4.170 0.071 0.000 0.293 205 I C 0.404 176.707 176.117 0.310 0.000 0.987 205 I CA -0.291 61.187 61.300 0.298 0.000 1.185 205 I CB 1.844 39.989 38.000 0.242 0.000 1.341 205 I HN 0.606 nan 8.210 nan 0.000 0.455 209 N N 3.693 122.155 118.700 -0.397 0.000 2.424 209 N HA 0.686 5.468 4.740 0.071 0.000 0.271 209 N C -0.820 174.535 175.510 -0.258 0.000 0.985 209 N CA -0.489 52.416 53.050 -0.241 0.000 0.921 209 N CB 1.943 40.334 38.487 -0.161 0.000 1.149 209 N HN 0.503 nan 8.380 nan 0.000 0.492 210 V N 0.905 120.694 119.914 -0.209 0.000 2.604 210 V HA 0.870 5.032 4.120 0.071 0.000 0.305 210 V C -0.526 175.477 176.094 -0.152 0.000 1.043 210 V CA -0.847 61.333 62.300 -0.200 0.000 0.888 210 V CB 1.640 33.334 31.823 -0.214 0.000 0.995 210 V HN 0.773 nan 8.190 nan 0.000 0.429 211 A N 2.590 125.323 122.820 -0.145 0.000 2.385 211 A HA 0.606 4.968 4.320 0.071 0.000 0.290 211 A C -0.798 176.731 177.584 -0.090 0.000 1.094 211 A CA -0.447 51.524 52.037 -0.110 0.000 0.729 211 A CB 0.692 19.629 19.000 -0.104 0.000 1.194 211 A HN 1.004 nan 8.150 nan 0.000 0.442 212 H N 4.960 123.912 119.070 -0.198 0.000 2.539 212 H HA 0.270 4.867 4.556 0.068 0.000 0.247 212 H C -2.114 173.125 175.328 -0.149 0.000 1.363 212 H CA -2.131 53.788 56.048 -0.215 0.000 1.371 212 H CB 1.098 30.726 29.762 -0.223 0.000 1.438 212 H HN 0.387 nan 8.280 nan 0.000 0.523 213 P HA -0.246 nan 4.420 nan 0.000 0.217 213 P C 1.375 178.464 177.300 -0.351 0.000 1.158 213 P CA 2.127 65.068 63.100 -0.266 0.000 0.887 213 P CB 0.103 31.660 31.700 -0.237 0.000 0.792 214 A N -0.873 121.624 122.820 -0.539 0.000 2.285 214 A HA -0.132 4.230 4.320 0.071 0.000 0.214 214 A C 1.624 178.965 177.584 -0.404 0.000 1.188 214 A CA 2.021 53.765 52.037 -0.488 0.000 0.707 214 A CB -1.113 17.574 19.000 -0.522 0.000 0.771 214 A HN 0.389 nan 8.150 nan 0.000 0.488 215 S N -4.048 111.413 115.700 -0.399 0.000 2.998 215 S HA 0.290 4.802 4.470 0.071 0.000 0.256 215 S C 0.441 174.977 174.600 -0.105 0.000 0.970 215 S CA 0.709 58.811 58.200 -0.163 0.000 1.238 215 S CB -0.448 62.737 63.200 -0.025 0.000 1.170 215 S HN 0.822 nan 8.310 nan 0.000 0.663 216 S N 1.036 116.653 115.700 -0.138 0.000 3.521 216 S HA -0.144 4.368 4.470 0.071 0.000 0.328 216 S C 0.218 174.780 174.600 -0.064 0.000 1.165 216 S CA 1.167 59.311 58.200 -0.093 0.000 0.941 216 S CB -2.336 60.824 63.200 -0.067 0.000 0.951 216 S HN 0.816 nan 8.310 nan 0.000 0.539 217 T N 2.437 116.958 114.554 -0.055 0.000 2.771 217 T HA 0.509 4.901 4.350 0.071 0.000 0.291 217 T C -0.015 174.657 174.700 -0.046 0.000 0.954 217 T CA -0.309 61.775 62.100 -0.026 0.000 1.045 217 T CB 1.099 69.981 68.868 0.023 0.000 0.917 217 T HN 0.049 nan 8.240 nan 0.000 0.484 218 K N 3.222 123.591 120.400 -0.051 0.000 2.615 218 K HA 0.486 4.849 4.320 0.071 0.000 0.249 218 K C -1.324 175.239 176.600 -0.062 0.000 0.977 218 K CA -0.753 55.496 56.287 -0.063 0.000 0.833 218 K CB 1.350 33.816 32.500 -0.058 0.000 1.208 218 K HN 0.544 nan 8.250 nan 0.000 0.443 219 V N 0.490 120.356 119.914 -0.081 0.000 2.876 219 V HA 0.733 4.895 4.120 0.071 0.000 0.312 219 V C -1.217 174.822 176.094 -0.090 0.000 1.085 219 V CA -0.673 61.580 62.300 -0.078 0.000 0.945 219 V CB 2.228 34.000 31.823 -0.085 0.000 1.017 219 V HN 0.568 nan 8.190 nan 0.000 0.428 220 D N 2.962 123.322 120.400 -0.066 0.000 2.408 220 D HA 0.591 5.274 4.640 0.071 0.000 0.243 220 D C -0.882 175.392 176.300 -0.043 0.000 1.075 220 D CA -0.200 53.761 54.000 -0.065 0.000 0.832 220 D CB 2.096 42.873 40.800 -0.038 0.000 1.162 220 D HN 0.656 nan 8.370 nan 0.000 0.515 221 K N 1.359 121.727 120.400 -0.053 0.000 2.483 221 K HA 0.228 4.590 4.320 0.071 0.000 0.256 221 K C -0.567 176.060 176.600 0.045 0.000 0.961 221 K CA -0.680 55.604 56.287 -0.005 0.000 0.873 221 K CB 1.400 33.888 32.500 -0.020 0.000 1.107 221 K HN 0.111 nan 8.250 nan 0.000 0.432 222 K N 5.241 125.693 120.400 0.087 0.000 2.297 222 K HA 0.213 4.575 4.320 0.071 0.000 0.286 222 K C -0.301 176.421 176.600 0.204 0.000 1.053 222 K CA -0.528 55.848 56.287 0.148 0.000 0.940 222 K CB 0.505 33.084 32.500 0.132 0.000 1.019 222 K HN 0.475 nan 8.250 nan 0.000 0.475 223 I N 4.369 125.109 120.570 0.285 0.000 2.396 223 I HA 0.144 4.357 4.170 0.071 0.000 0.289 223 I C 0.165 176.619 176.117 0.562 0.000 1.056 223 I CA 0.170 61.670 61.300 0.335 0.000 1.365 223 I CB 0.583 38.701 38.000 0.198 0.000 1.407 223 I HN 0.707 nan 8.210 nan 0.000 0.509 224 E N 7.018 127.500 120.200 0.471 0.000 2.277 224 E HA 0.470 4.862 4.350 0.071 0.000 0.266 224 E C -2.437 174.425 176.600 0.436 0.000 0.901 224 E CA -1.908 54.729 56.400 0.394 0.000 0.782 224 E CB 1.626 31.431 29.700 0.176 0.000 1.228 224 E HN 0.331 nan 8.360 nan 0.000 0.424 225 P HA -0.031 nan 4.420 nan 0.000 0.263 225 P C -0.270 177.122 177.300 0.153 0.000 1.175 225 P CA 0.589 63.749 63.100 0.100 0.000 0.761 225 P CB 0.541 32.122 31.700 -0.198 0.000 0.794 226 R N 0.254 120.870 120.500 0.193 0.000 4.308 226 R HA 0.196 4.578 4.340 0.071 0.000 0.131 226 R C -0.305 176.085 176.300 0.150 0.000 0.678 226 R CA 0.155 56.333 56.100 0.131 0.000 0.579 226 R CB -1.270 29.086 30.300 0.093 0.000 1.461 226 R HN 0.659 nan 8.270 nan 0.000 0.480 227 G N 0.000 108.864 108.800 0.107 0.000 5.446 227 G HA2 0.000 4.002 3.960 0.071 0.000 0.244 227 G HA3 0.000 4.002 3.960 0.071 0.000 0.244 227 G CA 0.000 45.152 45.100 0.086 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925