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_P 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 0.000 176.312 176.300 0.019 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 V N 0.777 120.692 119.914 0.001 0.000 2.540 2 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 2 V C -0.257 175.881 176.094 0.072 0.000 1.024 2 V CA 0.299 62.624 62.300 0.042 0.000 1.105 2 V CB 0.657 32.348 31.823 -0.221 0.000 0.938 2 V HN 0.635 nan 8.190 nan 0.000 0.482 3 K N 4.674 125.120 120.400 0.076 0.000 2.259 3 K HA 0.749 5.069 4.320 -0.000 0.000 0.249 3 K C -1.820 174.805 176.600 0.041 0.000 0.942 3 K CA -1.079 55.219 56.287 0.019 0.000 0.816 3 K CB 1.814 34.287 32.500 -0.046 0.000 1.155 3 K HN 0.696 nan 8.250 nan 0.000 0.428 4 L N 3.953 125.183 121.223 0.012 0.000 2.482 4 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 4 L C -1.557 175.308 176.870 -0.008 0.000 0.967 4 L CA -0.509 54.342 54.840 0.018 0.000 0.851 4 L CB 2.053 44.140 42.059 0.047 0.000 1.242 4 L HN 0.368 nan 8.230 nan 0.000 0.404 5 V N 3.566 123.470 119.914 -0.016 0.000 2.313 5 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 5 V C -0.075 176.095 176.094 0.127 0.000 1.017 5 V CA -0.842 61.475 62.300 0.028 0.000 0.823 5 V CB 1.226 33.036 31.823 -0.021 0.000 1.010 5 V HN 0.653 nan 8.190 nan 0.000 0.443 6 E N 2.624 122.937 120.200 0.189 0.000 2.366 6 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 6 E C 0.397 177.166 176.600 0.281 0.000 1.051 6 E CA -0.025 56.538 56.400 0.271 0.000 0.884 6 E CB 1.044 30.924 29.700 0.300 0.000 1.006 6 E HN 0.805 nan 8.360 nan 0.000 0.417 7 S N -0.168 115.668 115.700 0.227 0.000 2.586 7 S HA 0.269 4.739 4.470 -0.000 0.000 0.218 7 S C 0.601 175.233 174.600 0.053 0.000 0.761 7 S CA -0.343 57.941 58.200 0.140 0.000 0.999 7 S CB -0.052 63.251 63.200 0.172 0.000 1.634 7 S HN 0.517 nan 8.310 nan 0.000 0.482 8 G N 1.932 110.746 108.800 0.023 0.000 2.682 8 G HA2 0.547 4.507 3.960 -0.000 0.000 0.221 8 G HA3 0.547 4.507 3.960 -0.000 0.000 0.221 8 G C 1.003 175.854 174.900 -0.083 0.000 1.386 8 G CA 0.263 45.335 45.100 -0.047 0.000 0.909 8 G HN 1.610 nan 8.290 nan 0.000 0.558 9 G N -0.710 108.024 108.800 -0.109 0.000 3.772 9 G HA2 0.419 4.379 3.960 -0.000 0.000 0.339 9 G HA3 0.419 4.379 3.960 -0.000 0.000 0.339 9 G C 0.410 175.249 174.900 -0.102 0.000 1.036 9 G CA 0.467 45.507 45.100 -0.101 0.000 1.296 9 G HN 1.914 nan 8.290 nan 0.000 0.557 10 G N 0.193 108.940 108.800 -0.088 0.000 2.324 10 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 10 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 10 G C -0.764 174.104 174.900 -0.052 0.000 1.297 10 G CA -0.461 44.589 45.100 -0.084 0.000 0.853 10 G HN 1.278 nan 8.290 nan 0.000 0.535 11 L N 0.271 121.474 121.223 -0.032 0.000 2.380 11 L HA 0.654 4.994 4.340 -0.000 0.000 0.273 11 L C -0.311 176.573 176.870 0.024 0.000 1.138 11 L CA -0.524 54.333 54.840 0.027 0.000 0.832 11 L CB 1.105 43.216 42.059 0.087 0.000 1.124 11 L HN 0.389 nan 8.230 nan 0.000 0.454 12 V N 3.763 123.703 119.914 0.044 0.000 2.760 12 V HA 0.271 4.391 4.120 -0.000 0.000 0.309 12 V C -0.369 175.754 176.094 0.049 0.000 1.077 12 V CA -0.986 61.326 62.300 0.020 0.000 0.910 12 V CB 1.885 33.698 31.823 -0.016 0.000 1.008 12 V HN 0.656 nan 8.190 nan 0.000 0.424 13 Q N 4.792 124.613 119.800 0.035 0.000 2.364 13 Q HA 0.219 4.559 4.340 -0.000 0.000 0.267 13 Q C -2.307 173.713 176.000 0.033 0.000 0.999 13 Q CA -1.435 54.391 55.803 0.038 0.000 0.886 13 Q CB 1.148 29.899 28.738 0.022 0.000 1.243 13 Q HN 0.445 nan 8.270 nan 0.000 0.415 14 P HA -0.024 nan 4.420 nan 0.000 0.266 14 P C 0.461 177.777 177.300 0.027 0.000 1.215 14 P CA 0.815 63.939 63.100 0.040 0.000 0.763 14 P CB 0.566 32.292 31.700 0.042 0.000 0.806 15 G N 2.245 111.060 108.800 0.026 0.000 2.259 15 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 15 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 15 G C 0.532 175.433 174.900 0.001 0.000 1.001 15 G CA -0.120 44.990 45.100 0.016 0.000 0.627 15 G HN 0.843 nan 8.290 nan 0.000 0.501 16 G N 0.222 109.019 108.800 -0.004 0.000 2.611 16 G HA2 0.636 4.596 3.960 -0.000 0.000 0.273 16 G HA3 0.636 4.596 3.960 -0.000 0.000 0.273 16 G C 0.515 175.386 174.900 -0.048 0.000 1.305 16 G CA 1.259 46.345 45.100 -0.024 0.000 1.010 16 G HN 1.746 nan 8.290 nan 0.000 0.509 17 S N -1.701 113.954 115.700 -0.075 0.000 2.745 17 S HA 0.907 5.377 4.470 -0.000 0.000 0.306 17 S C -0.569 173.939 174.600 -0.152 0.000 1.137 17 S CA -0.920 57.205 58.200 -0.125 0.000 0.900 17 S CB 2.674 65.799 63.200 -0.125 0.000 1.176 17 S HN 0.690 nan 8.310 nan 0.000 0.520 18 R N -0.078 120.291 120.500 -0.218 0.000 2.709 18 R HA 0.456 4.796 4.340 -0.000 0.000 0.270 18 R C -2.029 174.104 176.300 -0.279 0.000 1.038 18 R CA -0.523 55.439 56.100 -0.230 0.000 0.872 18 R CB 1.957 32.099 30.300 -0.264 0.000 1.259 18 R HN 0.908 nan 8.270 nan 0.000 0.473 19 K N 3.193 123.458 120.400 -0.226 0.000 2.668 19 K HA 0.377 4.697 4.320 -0.000 0.000 0.246 19 K C -0.738 175.787 176.600 -0.126 0.000 0.976 19 K CA -0.424 55.745 56.287 -0.196 0.000 0.902 19 K CB 0.874 33.287 32.500 -0.146 0.000 1.172 19 K HN 0.462 nan 8.250 nan 0.000 0.452 20 L N 1.606 122.705 121.223 -0.206 0.000 2.466 20 L HA 0.414 4.754 4.340 -0.000 0.000 0.257 20 L C 0.146 177.102 176.870 0.142 0.000 1.189 20 L CA -0.596 54.170 54.840 -0.123 0.000 0.813 20 L CB 1.455 43.270 42.059 -0.406 0.000 1.118 20 L HN 0.553 nan 8.230 nan 0.000 0.471 21 S N -0.413 115.414 115.700 0.211 0.000 2.536 21 S HA 0.441 4.911 4.470 -0.000 0.000 0.287 21 S C -1.287 173.454 174.600 0.235 0.000 1.101 21 S CA -0.584 57.730 58.200 0.190 0.000 0.950 21 S CB 1.956 65.240 63.200 0.139 0.000 1.056 21 S HN 0.695 nan 8.310 nan 0.000 0.481 22 c N 3.354 122.009 118.600 0.091 0.000 2.383 22 c HA 0.800 5.370 4.570 -0.000 0.000 0.330 22 c C 0.140 174.150 174.090 -0.133 0.000 1.168 22 c CA -0.502 55.840 56.329 0.023 0.000 1.374 22 c CB -1.083 41.370 42.510 -0.096 0.000 2.014 22 c HN 0.956 nan 8.230 nan 0.000 0.439 23 A N 5.187 127.946 122.820 -0.102 0.000 2.343 23 A HA 0.687 5.007 4.320 -0.000 0.000 0.305 23 A C 0.569 178.036 177.584 -0.195 0.000 1.308 23 A CA 0.222 52.150 52.037 -0.182 0.000 0.949 23 A CB 0.032 18.968 19.000 -0.108 0.000 1.148 23 A HN 1.686 nan 8.150 nan 0.000 0.545 24 A N 2.872 125.486 122.820 -0.344 0.000 2.316 24 A HA 0.790 5.110 4.320 -0.000 0.000 0.284 24 A C 0.525 177.877 177.584 -0.387 0.000 1.115 24 A CA 0.332 52.189 52.037 -0.300 0.000 0.812 24 A CB 0.285 19.032 19.000 -0.421 0.000 1.064 24 A HN 2.202 nan 8.150 nan 0.000 0.489 25 S N -0.205 115.335 115.700 -0.268 0.000 2.595 25 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 25 S C 0.308 174.859 174.600 -0.081 0.000 1.145 25 S CA 0.257 58.306 58.200 -0.250 0.000 0.825 25 S CB 0.702 63.801 63.200 -0.167 0.000 1.107 25 S HN 2.647 nan 8.310 nan 0.000 0.461 26 G N 0.196 108.946 108.800 -0.084 0.000 2.176 26 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.253 26 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.253 26 G C -0.153 174.810 174.900 0.104 0.000 0.979 26 G CA 0.796 45.906 45.100 0.016 0.000 0.641 26 G HN 2.118 nan 8.290 nan 0.000 0.530 27 F N -2.032 117.850 119.950 -0.114 0.000 2.693 27 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 27 F C -0.121 175.689 175.800 0.015 0.000 1.129 27 F CA -0.922 57.013 58.000 -0.109 0.000 0.948 27 F CB 0.544 39.362 39.000 -0.303 0.000 1.315 27 F HN -0.007 nan 8.300 nan 0.000 0.447 28 T N 3.864 118.539 114.554 0.201 0.000 2.961 28 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 28 T C 0.844 175.694 174.700 0.251 0.000 0.926 28 T CA 0.158 62.356 62.100 0.164 0.000 1.112 28 T CB -0.654 68.340 68.868 0.209 0.000 0.926 28 T HN 0.580 nan 8.240 nan 0.000 0.612 29 F N 3.770 123.553 119.950 -0.279 0.000 2.063 29 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 29 F C 2.510 178.351 175.800 0.068 0.000 1.109 29 F CA 2.271 60.130 58.000 -0.236 0.000 1.212 29 F CB -0.707 38.091 39.000 -0.338 0.000 0.973 29 F HN 0.568 nan 8.300 nan 0.000 0.480 30 S N -1.026 114.708 115.700 0.056 0.000 2.488 30 S HA -0.155 4.315 4.470 -0.000 0.000 0.246 30 S C 1.504 176.058 174.600 -0.077 0.000 0.992 30 S CA 1.059 59.226 58.200 -0.055 0.000 0.963 30 S CB -0.998 62.209 63.200 0.012 0.000 0.754 30 S HN 0.449 nan 8.310 nan 0.000 0.519 31 S N -0.220 115.474 115.700 -0.010 0.000 2.554 31 S HA 0.474 4.944 4.470 -0.000 0.000 0.226 31 S C -0.316 174.017 174.600 -0.445 0.000 0.980 31 S CA -0.723 57.355 58.200 -0.202 0.000 0.939 31 S CB -0.225 62.825 63.200 -0.249 0.000 0.832 31 S HN 0.418 nan 8.310 nan 0.000 0.486 32 F N 1.472 121.371 119.950 -0.085 0.000 2.563 32 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 32 F C 0.893 176.572 175.800 -0.201 0.000 1.076 32 F CA -1.012 56.942 58.000 -0.077 0.000 0.921 32 F CB 1.194 40.212 39.000 0.030 0.000 1.209 32 F HN 0.103 nan 8.300 nan 0.000 0.462 33 G N 2.213 111.026 108.800 0.022 0.000 2.537 33 G HA2 0.583 4.543 3.960 -0.000 0.000 0.273 33 G HA3 0.583 4.543 3.960 -0.000 0.000 0.273 33 G C -0.716 174.036 174.900 -0.247 0.000 1.189 33 G CA -0.529 44.456 45.100 -0.192 0.000 0.881 33 G HN 0.373 nan 8.290 nan 0.000 0.535 34 M N -0.311 118.981 119.600 -0.513 0.000 2.619 34 M HA 0.430 4.910 4.480 -0.000 0.000 0.297 34 M C -1.056 174.959 176.300 -0.476 0.000 1.229 34 M CA -0.707 54.355 55.300 -0.397 0.000 0.860 34 M CB 2.193 34.637 32.600 -0.261 0.000 1.741 34 M HN 0.682 nan 8.290 nan 0.000 0.462 35 H N -1.421 117.619 119.070 -0.049 0.000 2.797 35 H HA 0.571 5.127 4.556 -0.000 0.000 0.372 35 H C -1.692 173.554 175.328 -0.136 0.000 1.168 35 H CA -0.318 55.782 56.048 0.088 0.000 1.163 35 H CB 1.977 31.886 29.762 0.244 0.000 1.778 35 H HN 0.608 nan 8.280 nan 0.000 0.551 36 W N 1.545 122.971 121.300 0.210 0.000 2.619 36 W HA 0.583 5.243 4.660 -0.000 0.000 0.327 36 W C -1.234 175.344 176.519 0.098 0.000 1.027 36 W CA -0.531 56.919 57.345 0.174 0.000 1.233 36 W CB 1.741 31.299 29.460 0.163 0.000 1.370 36 W HN 0.228 nan 8.180 nan 0.000 0.453 37 V N 4.524 124.727 119.914 0.481 0.000 2.769 37 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 37 V C -0.399 175.906 176.094 0.352 0.000 1.061 37 V CA -1.066 61.440 62.300 0.343 0.000 0.931 37 V CB 2.205 34.225 31.823 0.329 0.000 1.010 37 V HN 0.603 nan 8.190 nan 0.000 0.433 38 R N 2.602 123.190 120.500 0.146 0.000 2.836 38 R HA 0.817 5.157 4.340 -0.000 0.000 0.269 38 R C -1.123 175.184 176.300 0.012 0.000 1.010 38 R CA -0.952 55.105 56.100 -0.072 0.000 0.930 38 R CB 1.849 31.789 30.300 -0.600 0.000 1.218 38 R HN 0.574 nan 8.270 nan 0.000 0.473 39 Q N 1.470 121.283 119.800 0.021 0.000 2.374 39 Q HA 0.521 4.861 4.340 -0.000 0.000 0.250 39 Q C -1.383 174.647 176.000 0.050 0.000 0.918 39 Q CA -0.615 55.225 55.803 0.063 0.000 0.778 39 Q CB 2.076 30.889 28.738 0.125 0.000 1.328 39 Q HN 0.883 nan 8.270 nan 0.000 0.445 40 A N 5.224 128.063 122.820 0.032 0.000 2.425 40 A HA 0.340 4.659 4.320 -0.000 0.000 0.242 40 A C -1.825 175.800 177.584 0.070 0.000 1.077 40 A CA -0.883 51.185 52.037 0.052 0.000 0.781 40 A CB -0.118 18.912 19.000 0.050 0.000 1.020 40 A HN 0.751 nan 8.150 nan 0.000 0.494 41 P HA -0.232 nan 4.420 nan 0.000 0.208 41 P C 0.452 177.798 177.300 0.077 0.000 0.999 41 P CA 1.981 65.135 63.100 0.089 0.000 0.988 41 P CB 0.070 31.830 31.700 0.100 0.000 0.745 42 E N -0.969 119.272 120.200 0.068 0.000 2.335 42 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 42 E C 0.174 176.802 176.600 0.047 0.000 1.077 42 E CA 0.176 56.610 56.400 0.057 0.000 1.010 42 E CB -0.179 29.553 29.700 0.053 0.000 1.141 42 E HN 0.305 nan 8.360 nan 0.000 0.452 43 K N -0.648 119.781 120.400 0.048 0.000 2.346 43 K HA 0.564 4.883 4.320 -0.000 0.000 0.238 43 K C 0.349 176.969 176.600 0.034 0.000 1.039 43 K CA -0.952 55.357 56.287 0.038 0.000 0.861 43 K CB 1.658 34.181 32.500 0.038 0.000 1.278 43 K HN 0.069 nan 8.250 nan 0.000 0.460 44 G N 0.266 109.080 108.800 0.024 0.000 2.537 44 G HA2 0.400 4.360 3.960 -0.000 0.000 0.297 44 G HA3 0.400 4.360 3.960 -0.000 0.000 0.297 44 G C -0.316 174.594 174.900 0.017 0.000 1.310 44 G CA -0.887 44.222 45.100 0.014 0.000 1.027 44 G HN 0.353 nan 8.290 nan 0.000 0.505 45 L N 0.156 121.379 121.223 0.001 0.000 2.490 45 L HA 0.237 4.577 4.340 -0.000 0.000 0.274 45 L C 0.498 177.396 176.870 0.046 0.000 1.201 45 L CA 0.306 55.152 54.840 0.010 0.000 0.869 45 L CB 0.712 42.753 42.059 -0.030 0.000 1.123 45 L HN 0.670 nan 8.230 nan 0.000 0.484 46 E N 3.166 123.414 120.200 0.080 0.000 2.256 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.268 46 E C -1.397 175.331 176.600 0.214 0.000 0.877 46 E CA -0.866 55.610 56.400 0.127 0.000 0.757 46 E CB 1.215 30.966 29.700 0.085 0.000 1.183 46 E HN 0.463 nan 8.360 nan 0.000 0.418 47 W N 5.636 126.990 121.300 0.090 0.000 2.216 47 W HA 0.256 4.916 4.660 -0.000 0.000 0.326 47 W C -0.391 176.255 176.519 0.212 0.000 1.319 47 W CA -0.115 57.328 57.345 0.164 0.000 1.213 47 W CB 1.136 30.674 29.460 0.129 0.000 1.171 47 W HN 0.442 nan 8.180 nan 0.000 0.557 48 V N 4.786 124.413 119.914 -0.479 0.000 2.627 48 V HA 0.461 4.581 4.120 -0.000 0.000 0.239 48 V C 0.779 176.398 176.094 -0.791 0.000 1.077 48 V CA 0.997 63.064 62.300 -0.389 0.000 1.103 48 V CB -0.532 31.336 31.823 0.075 0.000 0.802 48 V HN 0.724 nan 8.190 nan 0.000 0.482 49 A N -1.355 120.890 122.820 -0.959 0.000 2.586 49 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 49 A C -2.254 175.370 177.584 0.067 0.000 1.086 49 A CA -0.341 51.407 52.037 -0.482 0.000 0.665 49 A CB 1.448 20.507 19.000 0.100 0.000 1.279 49 A HN 0.231 nan 8.150 nan 0.000 0.423 50 Y N 0.249 120.686 120.300 0.229 0.000 2.504 50 Y HA 0.777 5.327 4.550 -0.000 0.000 0.344 50 Y C -0.807 175.076 175.900 -0.028 0.000 1.023 50 Y CA -0.619 57.661 58.100 0.300 0.000 1.020 50 Y CB 1.486 40.379 38.460 0.721 0.000 1.282 50 Y HN 0.996 nan 8.280 nan 0.000 0.454 51 I N 1.786 121.758 120.570 -0.996 0.000 3.631 51 I HA 0.363 4.532 4.170 -0.000 0.000 0.294 51 I C 0.136 175.637 176.117 -1.027 0.000 1.154 51 I CA -0.354 60.484 61.300 -0.769 0.000 1.092 51 I CB 2.040 39.835 38.000 -0.342 0.000 1.367 51 I HN 0.707 nan 8.210 nan 0.000 0.470 52 S N -0.414 115.147 115.700 -0.231 0.000 2.470 52 S HA 0.136 4.606 4.470 -0.000 0.000 0.222 52 S C 1.451 175.948 174.600 -0.171 0.000 1.024 52 S CA 0.416 58.472 58.200 -0.239 0.000 0.931 52 S CB 0.084 63.161 63.200 -0.204 0.000 0.791 52 S HN 0.826 nan 8.310 nan 0.000 0.513 53 G N 0.719 109.440 108.800 -0.131 0.000 2.813 53 G HA2 0.263 4.223 3.960 -0.000 0.000 0.209 53 G HA3 0.263 4.223 3.960 -0.000 0.000 0.209 53 G C 0.544 175.396 174.900 -0.081 0.000 1.150 53 G CA 0.294 45.341 45.100 -0.087 0.000 0.785 53 G HN 0.580 nan 8.290 nan 0.000 0.535 54 S N -0.711 114.919 115.700 -0.117 0.000 3.380 54 S HA -0.263 4.207 4.470 -0.000 0.000 0.300 54 S C 1.831 176.383 174.600 -0.079 0.000 1.255 54 S CA 0.986 59.126 58.200 -0.101 0.000 0.963 54 S CB -1.874 61.298 63.200 -0.047 0.000 1.106 54 S HN 0.823 nan 8.310 nan 0.000 0.629 55 S N -1.047 114.604 115.700 -0.081 0.000 2.478 55 S HA 0.189 4.659 4.470 -0.000 0.000 0.222 55 S C 0.701 175.259 174.600 -0.070 0.000 1.008 55 S CA 0.239 58.407 58.200 -0.054 0.000 0.928 55 S CB 0.244 63.422 63.200 -0.037 0.000 0.781 55 S HN 0.501 nan 8.310 nan 0.000 0.518 56 T N 2.377 116.855 114.554 -0.125 0.000 2.841 56 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 56 T C -0.809 173.692 174.700 -0.331 0.000 1.000 56 T CA -0.404 61.576 62.100 -0.201 0.000 0.977 56 T CB 1.343 70.115 68.868 -0.160 0.000 0.979 56 T HN 0.168 nan 8.240 nan 0.000 0.446 57 I N 3.185 123.515 120.570 -0.400 0.000 2.610 57 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 57 I C -1.567 174.318 176.117 -0.387 0.000 1.163 57 I CA -0.938 60.110 61.300 -0.420 0.000 1.044 57 I CB 1.921 39.731 38.000 -0.316 0.000 1.251 57 I HN 0.525 nan 8.210 nan 0.000 0.424 58 Y N 5.156 125.466 120.300 0.016 0.000 2.468 58 Y HA 0.662 5.212 4.550 -0.000 0.000 0.342 58 Y C -0.800 175.150 175.900 0.084 0.000 1.021 58 Y CA -1.332 56.903 58.100 0.225 0.000 1.079 58 Y CB 1.588 40.394 38.460 0.577 0.000 1.226 58 Y HN 0.272 nan 8.280 nan 0.000 0.460 59 Y N -0.164 120.482 120.300 0.578 0.000 2.492 59 Y HA 0.687 5.237 4.550 -0.000 0.000 0.346 59 Y C 0.091 176.203 175.900 0.353 0.000 0.997 59 Y CA -1.741 56.531 58.100 0.286 0.000 1.025 59 Y CB 1.583 40.154 38.460 0.185 0.000 1.263 59 Y HN 0.736 nan 8.280 nan 0.000 0.454 60 A N 1.426 124.460 122.820 0.357 0.000 2.425 60 A HA 0.134 4.454 4.320 -0.000 0.000 0.242 60 A C 0.861 178.574 177.584 0.215 0.000 1.077 60 A CA -0.084 52.172 52.037 0.365 0.000 0.781 60 A CB 0.168 19.283 19.000 0.192 0.000 1.020 60 A HN 0.882 nan 8.150 nan 0.000 0.494 61 D N 1.128 121.636 120.400 0.180 0.000 2.178 61 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 61 D C 1.874 178.193 176.300 0.032 0.000 0.980 61 D CA 2.110 56.173 54.000 0.104 0.000 0.842 61 D CB -0.370 40.482 40.800 0.087 0.000 0.948 61 D HN 0.649 nan 8.370 nan 0.000 0.472 62 T N 0.501 115.060 114.554 0.008 0.000 2.684 62 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 62 T C 2.027 176.610 174.700 -0.194 0.000 1.036 62 T CA 1.714 63.775 62.100 -0.064 0.000 1.148 62 T CB -0.131 68.704 68.868 -0.056 0.000 0.863 62 T HN 0.208 nan 8.240 nan 0.000 0.436 63 V N -1.217 118.520 119.914 -0.296 0.000 3.621 63 V HA 0.417 4.536 4.120 -0.000 0.000 0.285 63 V C 0.613 176.513 176.094 -0.324 0.000 1.346 63 V CA -0.492 61.439 62.300 -0.614 0.000 1.104 63 V CB -0.592 30.546 31.823 -1.141 0.000 0.913 63 V HN 0.161 nan 8.190 nan 0.000 0.432 64 K N 1.557 121.875 120.400 -0.136 0.000 2.436 64 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 64 K C 1.322 177.850 176.600 -0.120 0.000 1.044 64 K CA 1.279 57.507 56.287 -0.099 0.000 1.028 64 K CB -0.000 32.537 32.500 0.063 0.000 0.919 64 K HN 0.744 nan 8.250 nan 0.000 0.474 65 G N 4.042 112.725 108.800 -0.195 0.000 2.217 65 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 65 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 65 G C 0.842 175.705 174.900 -0.062 0.000 0.990 65 G CA 0.389 45.426 45.100 -0.104 0.000 0.627 65 G HN 0.691 nan 8.290 nan 0.000 0.522 66 R N -1.275 119.213 120.500 -0.019 0.000 2.369 66 R HA 0.392 4.732 4.340 -0.000 0.000 0.210 66 R C -0.107 176.400 176.300 0.345 0.000 0.881 66 R CA 0.080 56.270 56.100 0.151 0.000 1.031 66 R CB 0.529 30.958 30.300 0.214 0.000 1.184 66 R HN 0.254 nan 8.270 nan 0.000 0.581 67 F N 0.624 120.435 119.950 -0.232 0.000 2.480 67 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 67 F C 0.105 175.723 175.800 -0.304 0.000 1.091 67 F CA -1.118 56.756 58.000 -0.211 0.000 0.972 67 F CB 2.142 41.068 39.000 -0.122 0.000 1.150 67 F HN -0.331 nan 8.300 nan 0.000 0.467 68 T N 4.434 119.026 114.554 0.063 0.000 2.930 68 T HA 0.414 4.764 4.350 -0.000 0.000 0.313 68 T C -0.277 174.591 174.700 0.279 0.000 1.019 68 T CA -0.332 61.882 62.100 0.190 0.000 1.004 68 T CB 0.818 69.734 68.868 0.080 0.000 0.987 68 T HN 0.468 nan 8.240 nan 0.000 0.456 69 I N 3.612 124.470 120.570 0.479 0.000 2.581 69 I HA 0.579 4.748 4.170 -0.000 0.000 0.288 69 I C 0.089 176.354 176.117 0.248 0.000 1.047 69 I CA 0.378 61.876 61.300 0.330 0.000 1.374 69 I CB 0.647 38.823 38.000 0.294 0.000 1.423 69 I HN 0.791 nan 8.210 nan 0.000 0.549 70 S N 6.397 122.264 115.700 0.277 0.000 2.611 70 S HA 0.703 5.173 4.470 -0.000 0.000 0.268 70 S C -1.113 173.683 174.600 0.326 0.000 1.156 70 S CA -1.154 57.199 58.200 0.254 0.000 0.817 70 S CB 2.000 65.346 63.200 0.242 0.000 1.122 70 S HN 0.853 nan 8.310 nan 0.000 0.466 71 R N -0.187 120.484 120.500 0.286 0.000 2.707 71 R HA 0.666 5.005 4.340 -0.000 0.000 0.272 71 R C -2.259 174.228 176.300 0.312 0.000 1.011 71 R CA -0.732 55.541 56.100 0.288 0.000 0.893 71 R CB 1.585 31.985 30.300 0.166 0.000 1.233 71 R HN 0.584 nan 8.270 nan 0.000 0.464 72 D N 1.525 122.118 120.400 0.321 0.000 2.462 72 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 72 D C -0.224 176.224 176.300 0.245 0.000 1.117 72 D CA -0.432 53.724 54.000 0.260 0.000 0.900 72 D CB 1.085 42.055 40.800 0.284 0.000 1.039 72 D HN 0.497 nan 8.370 nan 0.000 0.516 73 N N 2.559 121.419 118.700 0.266 0.000 2.061 73 N HA -0.112 4.627 4.740 -0.000 0.000 0.193 73 N C -1.092 174.525 175.510 0.178 0.000 1.030 73 N CA 1.102 54.341 53.050 0.315 0.000 0.856 73 N CB -0.700 37.883 38.487 0.162 0.000 1.023 73 N HN 0.504 nan 8.380 nan 0.000 0.424 74 P HA -0.030 nan 4.420 nan 0.000 0.237 74 P C 0.590 177.879 177.300 -0.018 0.000 1.178 74 P CA 1.088 64.205 63.100 0.028 0.000 0.766 74 P CB 0.171 31.887 31.700 0.026 0.000 0.876 75 K N 0.092 120.475 120.400 -0.028 0.000 2.414 75 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 75 K C 0.039 176.491 176.600 -0.246 0.000 1.026 75 K CA -0.212 56.026 56.287 -0.082 0.000 1.108 75 K CB -0.337 32.161 32.500 -0.003 0.000 0.855 75 K HN -0.255 nan 8.250 nan 0.000 0.517 76 N N 1.328 119.789 118.700 -0.398 0.000 2.708 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 76 N C -1.516 173.254 175.510 -1.233 0.000 1.017 76 N CA 1.442 53.883 53.050 -1.015 0.000 0.742 76 N CB -0.948 37.124 38.487 -0.691 0.000 0.943 76 N HN 0.190 nan 8.380 nan 0.000 0.539 77 T N -0.075 113.958 114.554 -0.867 0.000 2.861 77 T HA 0.597 4.946 4.350 -0.000 0.000 0.287 77 T C -0.358 174.095 174.700 -0.413 0.000 1.003 77 T CA -0.657 61.058 62.100 -0.643 0.000 0.977 77 T CB 2.294 70.818 68.868 -0.573 0.000 0.996 77 T HN 0.137 nan 8.240 nan 0.000 0.448 78 L N 3.052 124.078 121.223 -0.328 0.000 2.334 78 L HA 0.814 5.154 4.340 -0.000 0.000 0.276 78 L C -1.685 175.062 176.870 -0.205 0.000 1.014 78 L CA -0.466 54.347 54.840 -0.046 0.000 0.815 78 L CB 0.676 42.802 42.059 0.112 0.000 1.268 78 L HN 0.541 nan 8.230 nan 0.000 0.428 79 F N 4.632 124.807 119.950 0.374 0.000 2.598 79 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 79 F C -0.544 175.387 175.800 0.218 0.000 1.057 79 F CA -0.835 57.323 58.000 0.264 0.000 0.957 79 F CB 1.803 40.870 39.000 0.113 0.000 1.278 79 F HN 0.214 nan 8.300 nan 0.000 0.484 80 L N 3.029 124.298 121.223 0.077 0.000 2.620 80 L HA 0.335 4.675 4.340 -0.000 0.000 0.261 80 L C -1.304 175.360 176.870 -0.343 0.000 0.978 80 L CA -0.390 54.257 54.840 -0.322 0.000 0.897 80 L CB 1.319 42.678 42.059 -1.167 0.000 1.207 80 L HN 0.742 nan 8.230 nan 0.000 0.425 81 Q N 4.078 123.744 119.800 -0.224 0.000 2.259 81 Q HA 0.754 5.094 4.340 -0.000 0.000 0.246 81 Q C -1.680 174.040 176.000 -0.465 0.000 0.920 81 Q CA 0.057 55.693 55.803 -0.278 0.000 0.895 81 Q CB 1.512 30.154 28.738 -0.160 0.000 1.220 81 Q HN 0.657 nan 8.270 nan 0.000 0.439 82 L N 3.592 124.851 121.223 0.059 0.000 2.830 82 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 82 L C -1.076 175.847 176.870 0.089 0.000 0.943 82 L CA -0.388 54.507 54.840 0.090 0.000 0.997 82 L CB 1.699 43.780 42.059 0.036 0.000 1.427 82 L HN 0.647 nan 8.230 nan 0.000 0.456 83 R N 0.669 121.236 120.500 0.112 0.000 2.474 83 R HA 0.366 4.706 4.340 -0.000 0.000 0.295 83 R C 1.306 177.668 176.300 0.104 0.000 0.980 83 R CA -0.129 56.023 56.100 0.088 0.000 0.934 83 R CB 1.666 32.011 30.300 0.075 0.000 1.101 83 R HN 0.716 nan 8.270 nan 0.000 0.469 84 S N 1.379 117.133 115.700 0.090 0.000 2.421 84 S HA -0.279 4.190 4.470 -0.000 0.000 0.239 84 S C 1.212 175.878 174.600 0.110 0.000 1.054 84 S CA 1.742 60.002 58.200 0.100 0.000 1.035 84 S CB -0.295 62.956 63.200 0.083 0.000 0.840 84 S HN 0.651 nan 8.310 nan 0.000 0.475 85 E N 1.612 121.870 120.200 0.097 0.000 2.331 85 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 85 E C 1.232 177.907 176.600 0.125 0.000 1.008 85 E CA 1.169 57.624 56.400 0.091 0.000 0.843 85 E CB -0.348 29.390 29.700 0.064 0.000 0.761 85 E HN 0.640 nan 8.360 nan 0.000 0.507 86 D N -0.367 120.141 120.400 0.180 0.000 2.323 86 D HA -0.025 4.614 4.640 -0.000 0.000 0.209 86 D C 0.010 176.510 176.300 0.334 0.000 0.973 86 D CA 0.458 54.640 54.000 0.304 0.000 0.874 86 D CB -0.220 40.816 40.800 0.394 0.000 0.930 86 D HN -0.009 nan 8.370 nan 0.000 0.521 87 T N 1.547 116.237 114.554 0.226 0.000 2.778 87 T HA 0.399 4.748 4.350 -0.000 0.000 0.282 87 T C 0.227 175.042 174.700 0.191 0.000 0.983 87 T CA 0.255 62.481 62.100 0.209 0.000 1.193 87 T CB 0.199 69.164 68.868 0.161 0.000 0.938 87 T HN 0.184 nan 8.240 nan 0.000 0.523 88 A N 3.989 126.950 122.820 0.235 0.000 2.515 88 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 88 A C -1.162 176.502 177.584 0.133 0.000 1.065 88 A CA -1.014 51.083 52.037 0.099 0.000 0.641 88 A CB 0.948 19.881 19.000 -0.111 0.000 1.306 88 A HN 0.643 nan 8.150 nan 0.000 0.441 89 M N 1.490 121.129 119.600 0.065 0.000 2.094 89 M HA 0.574 5.053 4.480 -0.000 0.000 0.348 89 M C -1.789 174.505 176.300 -0.010 0.000 1.267 89 M CA 0.023 55.350 55.300 0.046 0.000 1.125 89 M CB -0.517 32.137 32.600 0.089 0.000 1.527 89 M HN 0.460 nan 8.290 nan 0.000 0.447 90 Y N 4.791 125.079 120.300 -0.021 0.000 2.313 90 Y HA 0.455 5.005 4.550 -0.000 0.000 0.332 90 Y C -1.057 174.952 175.900 0.181 0.000 1.071 90 Y CA 0.091 58.306 58.100 0.191 0.000 1.169 90 Y CB 0.646 39.192 38.460 0.144 0.000 1.192 90 Y HN 0.515 nan 8.280 nan 0.000 0.487 91 Y N 1.432 122.069 120.300 0.562 0.000 2.462 91 Y HA 0.529 5.079 4.550 -0.000 0.000 0.346 91 Y C -0.016 175.972 175.900 0.147 0.000 0.976 91 Y CA -1.711 56.604 58.100 0.358 0.000 1.044 91 Y CB 1.193 39.780 38.460 0.212 0.000 1.230 91 Y HN 0.722 nan 8.280 nan 0.000 0.455 92 c N 0.608 119.110 118.600 -0.162 0.000 2.358 92 c HA 1.032 5.602 4.570 -0.000 0.000 0.354 92 c C 0.071 174.041 174.090 -0.200 0.000 1.183 92 c CA -0.670 55.217 56.329 -0.737 0.000 2.150 92 c CB 0.470 42.270 42.510 -1.183 0.000 2.361 92 c HN 1.068 nan 8.230 nan 0.000 0.535 93 A N 1.753 124.464 122.820 -0.182 0.000 2.572 93 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 93 A C -0.537 176.972 177.584 -0.124 0.000 1.072 93 A CA -0.746 51.251 52.037 -0.067 0.000 0.691 93 A CB 1.029 20.043 19.000 0.022 0.000 1.291 93 A HN 1.052 nan 8.150 nan 0.000 0.404 94 R N 0.259 120.667 120.500 -0.155 0.000 2.679 94 R HA 0.362 4.702 4.340 -0.000 0.000 0.269 94 R C 1.601 177.820 176.300 -0.135 0.000 1.076 94 R CA 0.863 56.842 56.100 -0.201 0.000 1.160 94 R CB 0.582 30.608 30.300 -0.457 0.000 1.054 94 R HN 0.948 nan 8.270 nan 0.000 0.507 95 G N 1.142 109.920 108.800 -0.037 0.000 2.475 95 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 95 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 95 G C 0.632 175.649 174.900 0.194 0.000 1.125 95 G CA 1.207 46.365 45.100 0.098 0.000 0.755 95 G HN 0.851 nan 8.290 nan 0.000 0.565 96 D N -1.648 118.820 120.400 0.114 0.000 2.358 96 D HA 0.024 4.663 4.640 -0.000 0.000 0.224 96 D C 0.079 176.487 176.300 0.180 0.000 1.123 96 D CA -1.055 53.041 54.000 0.160 0.000 0.833 96 D CB -0.647 40.264 40.800 0.184 0.000 0.946 96 D HN 0.373 nan 8.370 nan 0.000 0.505 97 Y N -0.639 119.742 120.300 0.135 0.000 3.491 97 Y HA -0.297 4.253 4.550 -0.000 0.000 0.215 97 Y C -0.150 175.759 175.900 0.015 0.000 1.219 97 Y CA -0.095 58.044 58.100 0.065 0.000 1.485 97 Y CB -3.011 35.461 38.460 0.021 0.000 1.450 97 Y HN 0.249 nan 8.280 nan 0.000 0.603 98 Y N 1.172 121.449 120.300 -0.039 0.000 2.620 98 Y HA 0.367 4.917 4.550 -0.000 0.000 0.330 98 Y C 1.299 177.160 175.900 -0.066 0.000 1.186 98 Y CA 0.019 58.064 58.100 -0.092 0.000 1.467 98 Y CB 0.526 38.837 38.460 -0.248 0.000 1.262 98 Y HN 0.294 nan 8.280 nan 0.000 0.550 99 G N 3.072 111.592 108.800 -0.467 0.000 2.544 99 G HA2 0.451 4.411 3.960 -0.000 0.000 0.242 99 G HA3 0.451 4.411 3.960 -0.000 0.000 0.242 99 G C -0.005 174.833 174.900 -0.104 0.000 1.247 99 G CA 0.156 45.106 45.100 -0.249 0.000 0.840 99 G HN 1.114 nan 8.290 nan 0.000 0.578 100 G N -0.815 107.957 108.800 -0.046 0.000 2.677 100 G HA2 0.759 4.719 3.960 -0.000 0.000 0.283 100 G HA3 0.759 4.719 3.960 -0.000 0.000 0.283 100 G C -0.486 174.267 174.900 -0.246 0.000 1.221 100 G CA 0.168 45.206 45.100 -0.104 0.000 0.851 100 G HN 1.260 nan 8.290 nan 0.000 0.504 101 A N -1.301 121.241 122.820 -0.463 0.000 2.257 101 A HA 0.576 4.896 4.320 -0.000 0.000 0.289 101 A C 0.768 178.036 177.584 -0.528 0.000 1.095 101 A CA -0.352 51.160 52.037 -0.875 0.000 0.836 101 A CB 0.302 17.992 19.000 -2.184 0.000 1.111 101 A HN 0.681 nan 8.150 nan 0.000 0.497 102 Y N -0.326 119.632 120.300 -0.570 0.000 2.274 102 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 102 Y C 2.064 177.923 175.900 -0.069 0.000 1.145 102 Y CA 1.657 59.632 58.100 -0.208 0.000 1.203 102 Y CB -0.504 37.913 38.460 -0.072 0.000 0.984 102 Y HN 0.926 nan 8.280 nan 0.000 0.533 103 W N -0.484 120.905 121.300 0.148 0.000 2.453 103 W HA 0.411 5.071 4.660 -0.000 0.000 0.289 103 W C 1.060 177.605 176.519 0.043 0.000 1.215 103 W CA 1.145 58.522 57.345 0.055 0.000 1.297 103 W CB -0.797 28.684 29.460 0.034 0.000 1.113 103 W HN 0.081 nan 8.180 nan 0.000 0.551 104 G N -0.316 108.534 108.800 0.084 0.000 2.455 104 G HA2 0.324 4.284 3.960 -0.000 0.000 0.223 104 G HA3 0.324 4.284 3.960 -0.000 0.000 0.223 104 G C -1.813 173.136 174.900 0.082 0.000 1.226 104 G CA -0.785 44.401 45.100 0.144 0.000 0.948 104 G HN 0.149 nan 8.290 nan 0.000 0.478 105 Q N -0.571 119.336 119.800 0.179 0.000 2.331 105 Q HA 0.618 4.958 4.340 -0.000 0.000 0.272 105 Q C 0.073 176.166 176.000 0.156 0.000 1.062 105 Q CA 1.127 57.056 55.803 0.211 0.000 0.806 105 Q CB 1.773 30.682 28.738 0.285 0.000 1.312 105 Q HN 2.518 nan 8.270 nan 0.000 0.431 106 G N 1.027 109.826 108.800 -0.001 0.000 2.757 106 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.638 106 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.638 106 G C -0.939 173.875 174.900 -0.143 0.000 1.344 106 G CA -0.327 44.455 45.100 -0.531 0.000 0.855 106 G HN 0.843 nan 8.290 nan 0.000 0.537 107 T N -0.378 114.099 114.554 -0.128 0.000 3.143 107 T HA 0.509 4.859 4.350 -0.000 0.000 0.312 107 T C -0.479 174.241 174.700 0.034 0.000 0.986 107 T CA -0.072 62.034 62.100 0.010 0.000 1.024 107 T CB 0.902 69.813 68.868 0.072 0.000 1.030 107 T HN 1.739 nan 8.240 nan 0.000 0.448 108 L N 6.775 128.004 121.223 0.010 0.000 2.380 108 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 108 L C -0.483 176.410 176.870 0.038 0.000 1.138 108 L CA 0.011 54.878 54.840 0.045 0.000 0.832 108 L CB 1.072 43.133 42.059 0.003 0.000 1.124 108 L HN 0.494 nan 8.230 nan 0.000 0.454 109 V N 3.713 123.688 119.914 0.101 0.000 2.525 109 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 109 V C -0.471 175.678 176.094 0.091 0.000 1.034 109 V CA -0.027 62.300 62.300 0.044 0.000 0.863 109 V CB 1.843 33.640 31.823 -0.043 0.000 0.999 109 V HN 0.905 nan 8.190 nan 0.000 0.423 110 T N 5.903 120.488 114.554 0.052 0.000 2.794 110 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 110 T C -0.336 174.432 174.700 0.112 0.000 0.987 110 T CA -0.314 61.840 62.100 0.090 0.000 0.993 110 T CB 1.496 70.388 68.868 0.040 0.000 0.939 110 T HN 0.702 nan 8.240 nan 0.000 0.449 111 V N 3.390 123.388 119.914 0.140 0.000 2.294 111 V HA 0.633 4.753 4.120 -0.000 0.000 0.272 111 V C 0.264 176.452 176.094 0.157 0.000 1.027 111 V CA -0.012 62.362 62.300 0.124 0.000 0.823 111 V CB 0.547 32.435 31.823 0.109 0.000 1.030 111 V HN 0.983 nan 8.190 nan 0.000 0.457 112 S N 3.216 119.028 115.700 0.187 0.000 3.497 112 S HA 0.849 5.319 4.470 -0.000 0.000 0.319 112 S C -0.107 174.575 174.600 0.136 0.000 1.195 112 S CA 0.379 58.696 58.200 0.196 0.000 1.118 112 S CB 1.026 64.448 63.200 0.371 0.000 1.495 112 S HN 0.854 nan 8.310 nan 0.000 0.655 116 T N 2.074 116.803 114.554 0.293 0.000 2.898 116 T HA 0.506 4.856 4.350 -0.000 0.000 0.301 116 T C -0.413 174.456 174.700 0.282 0.000 1.049 116 T CA 0.268 62.590 62.100 0.371 0.000 1.095 116 T CB 0.533 69.538 68.868 0.230 0.000 0.976 116 T HN 0.563 nan 8.240 nan 0.000 0.539 117 T N 1.458 116.217 114.554 0.341 0.000 3.193 117 T HA 0.558 4.908 4.350 -0.000 0.000 0.332 117 T C -0.458 174.388 174.700 0.243 0.000 1.208 117 T CA -0.725 61.515 62.100 0.233 0.000 1.080 117 T CB 1.342 70.323 68.868 0.188 0.000 1.180 117 T HN 0.810 nan 8.240 nan 0.000 0.469 118 A N 4.819 127.745 122.820 0.177 0.000 2.371 118 A HA 0.756 5.076 4.320 -0.000 0.000 0.257 118 A C -2.138 175.484 177.584 0.063 0.000 1.089 118 A CA -1.183 50.942 52.037 0.148 0.000 0.794 118 A CB -0.134 18.931 19.000 0.109 0.000 1.029 118 A HN 0.536 nan 8.150 nan 0.000 0.488 119 P HA 0.289 nan 4.420 nan 0.000 0.276 119 P C -0.713 176.542 177.300 -0.075 0.000 1.261 119 P CA -0.348 62.751 63.100 -0.002 0.000 0.800 119 P CB 1.025 32.668 31.700 -0.096 0.000 1.066 120 S N -0.136 115.473 115.700 -0.151 0.000 2.733 120 S HA 0.312 4.782 4.470 -0.000 0.000 0.307 120 S C -0.205 174.011 174.600 -0.639 0.000 1.127 120 S CA -0.638 57.331 58.200 -0.385 0.000 1.097 120 S CB 0.633 63.615 63.200 -0.364 0.000 1.003 120 S HN 0.170 nan 8.310 nan 0.000 0.477 121 V N 4.681 124.296 119.914 -0.498 0.000 2.432 121 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 121 V C -1.035 174.843 176.094 -0.360 0.000 1.046 121 V CA -0.305 61.781 62.300 -0.357 0.000 0.945 121 V CB -0.291 31.418 31.823 -0.191 0.000 0.992 121 V HN 0.725 nan 8.190 nan 0.000 0.471 122 Y N 6.286 126.605 120.300 0.033 0.000 2.409 122 Y HA 0.559 5.108 4.550 -0.000 0.000 0.343 122 Y C -2.240 173.694 175.900 0.057 0.000 0.973 122 Y CA -3.259 54.867 58.100 0.044 0.000 1.064 122 Y CB 2.115 40.604 38.460 0.049 0.000 1.207 122 Y HN 0.421 nan 8.280 nan 0.000 0.452 123 P HA 0.331 nan 4.420 nan 0.000 0.292 123 P C -1.092 176.307 177.300 0.165 0.000 1.287 123 P CA -0.310 62.900 63.100 0.184 0.000 0.800 123 P CB 1.542 33.344 31.700 0.170 0.000 0.945 124 L N 2.828 124.142 121.223 0.151 0.000 2.277 124 L HA 0.630 4.969 4.340 -0.000 0.000 0.284 124 L C 0.631 177.524 176.870 0.038 0.000 1.028 124 L CA -0.696 54.202 54.840 0.097 0.000 0.835 124 L CB 1.233 43.351 42.059 0.098 0.000 1.215 124 L HN 0.365 nan 8.230 nan 0.000 0.425 125 A N 5.054 127.904 122.820 0.051 0.000 2.320 125 A HA 0.781 5.101 4.320 -0.000 0.000 0.334 125 A C -2.126 175.473 177.584 0.025 0.000 1.147 125 A CA -1.572 50.481 52.037 0.026 0.000 0.820 125 A CB 1.225 20.350 19.000 0.208 0.000 1.218 125 A HN 0.434 nan 8.150 nan 0.000 0.482 126 P HA -0.081 nan 4.420 nan 0.000 0.200 126 P C 1.301 178.646 177.300 0.075 0.000 1.007 126 P CA 2.148 65.269 63.100 0.036 0.000 0.916 126 P CB 0.148 31.883 31.700 0.060 0.000 0.696 127 V N -2.984 116.997 119.914 0.111 0.000 0.421 127 V HA -0.366 3.753 4.120 -0.000 0.000 0.092 127 V C 1.586 177.716 176.094 0.059 0.000 2.633 127 V CA 2.527 64.879 62.300 0.086 0.000 3.758 127 V CB -1.893 29.971 31.823 0.068 0.000 1.024 127 V HN 0.499 nan 8.190 nan 0.000 1.077 128 C N -1.892 117.436 119.300 0.046 0.000 2.646 128 C HA 0.646 5.106 4.460 -0.000 0.000 0.428 128 C C 2.140 177.143 174.990 0.023 0.000 1.492 128 C CA 0.563 59.599 59.018 0.029 0.000 2.538 128 C CB -0.366 27.385 27.740 0.019 0.000 2.609 128 C HN 2.065 nan 8.230 nan 0.000 0.594 129 G N 3.875 112.684 108.800 0.014 0.000 2.042 129 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.249 129 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.249 129 G C -0.040 174.852 174.900 -0.013 0.000 0.736 129 G CA 1.291 46.386 45.100 -0.008 0.000 0.950 129 G HN 0.776 nan 8.290 nan 0.000 0.402 134 T N -0.793 113.759 114.554 -0.003 0.000 3.694 134 T HA 0.552 4.902 4.350 -0.000 0.000 0.309 134 T C 0.673 175.375 174.700 0.003 0.000 0.869 134 T CA 0.754 62.854 62.100 -0.001 0.000 1.060 134 T CB -0.022 68.845 68.868 -0.002 0.000 1.119 134 T HN 1.422 nan 8.240 nan 0.000 0.576 135 G N 0.863 109.666 108.800 0.006 0.000 2.570 135 G HA2 0.255 4.214 3.960 -0.000 0.000 0.072 135 G HA3 0.255 4.214 3.960 -0.000 0.000 0.072 135 G C -0.280 174.628 174.900 0.013 0.000 1.030 135 G CA 0.457 45.562 45.100 0.009 0.000 1.277 135 G HN 0.100 nan 8.290 nan 0.000 0.559 136 S N 1.221 116.929 115.700 0.013 0.000 2.803 136 S HA 0.399 4.869 4.470 -0.000 0.000 0.228 136 S C 0.320 174.932 174.600 0.020 0.000 0.953 136 S CA 0.611 58.822 58.200 0.018 0.000 0.983 136 S CB -0.349 62.861 63.200 0.016 0.000 0.784 136 S HN 0.894 nan 8.310 nan 0.000 0.498 137 S N 0.783 116.491 115.700 0.014 0.000 2.502 137 S HA 0.630 5.100 4.470 -0.000 0.000 0.304 137 S C -0.575 174.025 174.600 0.000 0.000 1.097 137 S CA -0.794 57.410 58.200 0.006 0.000 1.045 137 S CB 1.837 65.034 63.200 -0.005 0.000 1.019 137 S HN 0.084 nan 8.310 nan 0.000 0.481 138 V N 3.073 122.986 119.914 -0.002 0.000 2.532 138 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 138 V C -0.125 175.903 176.094 -0.109 0.000 1.041 138 V CA -0.130 62.155 62.300 -0.025 0.000 0.926 138 V CB 1.621 33.468 31.823 0.041 0.000 0.992 138 V HN 1.164 nan 8.190 nan 0.000 0.457 139 T N 5.371 119.845 114.554 -0.134 0.000 2.807 139 T HA 0.768 5.118 4.350 -0.000 0.000 0.279 139 T C -0.874 173.670 174.700 -0.262 0.000 0.993 139 T CA -0.665 61.325 62.100 -0.183 0.000 0.970 139 T CB 1.390 70.200 68.868 -0.097 0.000 0.950 139 T HN 0.462 nan 8.240 nan 0.000 0.441 140 L N 2.088 123.089 121.223 -0.371 0.000 2.304 140 L HA 0.991 5.331 4.340 -0.000 0.000 0.268 140 L C 0.797 177.540 176.870 -0.211 0.000 1.010 140 L CA -0.414 54.192 54.840 -0.389 0.000 0.813 140 L CB 1.742 43.437 42.059 -0.606 0.000 1.315 140 L HN 1.126 nan 8.230 nan 0.000 0.445 141 G N -1.593 107.203 108.800 -0.007 0.000 2.708 141 G HA2 0.611 4.571 3.960 -0.000 0.000 0.289 141 G HA3 0.611 4.571 3.960 -0.000 0.000 0.289 141 G C -2.112 173.033 174.900 0.409 0.000 1.416 141 G CA -0.484 44.745 45.100 0.215 0.000 0.829 141 G HN 0.691 nan 8.290 nan 0.000 0.480 142 c N 0.008 118.854 118.600 0.409 0.000 2.782 142 c HA 0.748 5.318 4.570 -0.000 0.000 0.328 142 c C -1.458 172.751 174.090 0.198 0.000 1.145 142 c CA -0.672 55.804 56.329 0.245 0.000 1.358 142 c CB 0.610 43.147 42.510 0.046 0.000 1.841 142 c HN 0.877 nan 8.230 nan 0.000 0.477 143 L N 6.316 127.641 121.223 0.170 0.000 2.325 143 L HA 0.786 5.126 4.340 -0.000 0.000 0.281 143 L C -0.848 176.087 176.870 0.109 0.000 1.004 143 L CA -0.067 54.880 54.840 0.178 0.000 0.823 143 L CB 1.812 44.015 42.059 0.240 0.000 1.236 143 L HN 0.528 nan 8.230 nan 0.000 0.415 144 V N 5.714 125.695 119.914 0.112 0.000 2.311 144 V HA 0.491 4.611 4.120 -0.000 0.000 0.275 144 V C -0.180 176.026 176.094 0.186 0.000 1.022 144 V CA -0.610 61.742 62.300 0.087 0.000 0.830 144 V CB 0.726 32.600 31.823 0.085 0.000 1.012 144 V HN 0.827 nan 8.190 nan 0.000 0.452 145 K N 2.465 122.935 120.400 0.116 0.000 2.385 145 K HA 0.832 5.152 4.320 -0.000 0.000 0.248 145 K C 0.375 177.033 176.600 0.098 0.000 0.955 145 K CA -0.352 56.011 56.287 0.126 0.000 0.816 145 K CB 2.179 34.767 32.500 0.145 0.000 1.250 145 K HN 0.918 nan 8.250 nan 0.000 0.434 146 G N 1.641 110.462 108.800 0.034 0.000 2.326 146 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.286 146 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.286 146 G C -0.828 174.121 174.900 0.082 0.000 1.096 146 G CA 0.746 45.861 45.100 0.025 0.000 1.003 146 G HN 0.781 nan 8.290 nan 0.000 0.503 147 Y N -2.015 118.314 120.300 0.048 0.000 2.562 147 Y HA 0.893 5.442 4.550 -0.000 0.000 0.343 147 Y C -0.677 175.348 175.900 0.207 0.000 1.025 147 Y CA -3.500 54.589 58.100 -0.018 0.000 1.082 147 Y CB 1.561 39.825 38.460 -0.326 0.000 1.264 147 Y HN 0.490 nan 8.280 nan 0.000 0.478 148 F N 3.479 123.604 119.950 0.293 0.000 2.654 148 F HA 0.652 5.179 4.527 -0.000 0.000 0.314 148 F C -3.068 172.988 175.800 0.427 0.000 1.116 148 F CA -1.935 56.286 58.000 0.369 0.000 1.017 148 F CB 2.472 41.596 39.000 0.207 0.000 1.285 148 F HN 0.464 nan 8.300 nan 0.000 0.448 149 P HA 0.267 nan 4.420 nan 0.000 0.314 149 P C -1.032 176.184 177.300 -0.139 0.000 1.306 149 P CA -0.328 62.279 63.100 -0.821 0.000 0.782 149 P CB 1.457 32.632 31.700 -0.876 0.000 1.337 150 E N 0.167 120.168 120.200 -0.332 0.000 2.374 150 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 150 E C -1.771 174.740 176.600 -0.150 0.000 1.101 150 E CA -1.159 55.085 56.400 -0.260 0.000 0.907 150 E CB 0.185 29.602 29.700 -0.471 0.000 1.014 150 E HN 0.409 nan 8.360 nan 0.000 0.427 151 P HA 0.382 nan 4.420 nan 0.000 0.304 151 P C -0.923 176.292 177.300 -0.141 0.000 1.310 151 P CA -0.569 62.447 63.100 -0.139 0.000 0.796 151 P CB 1.313 32.945 31.700 -0.114 0.000 1.297 152 V N -0.712 119.063 119.914 -0.232 0.000 2.760 152 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 152 V C -0.299 175.682 176.094 -0.188 0.000 1.077 152 V CA -0.307 61.820 62.300 -0.288 0.000 0.910 152 V CB 2.308 33.758 31.823 -0.620 0.000 1.008 152 V HN 0.574 nan 8.190 nan 0.000 0.424 153 T N 5.950 120.409 114.554 -0.159 0.000 2.824 153 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 153 T C -0.529 174.084 174.700 -0.144 0.000 0.995 153 T CA -0.136 61.891 62.100 -0.122 0.000 1.009 153 T CB 1.303 70.110 68.868 -0.103 0.000 0.955 153 T HN 0.540 nan 8.240 nan 0.000 0.452 163 S N 0.007 115.721 115.700 0.024 0.000 3.462 163 S HA -0.177 4.293 4.470 -0.000 0.000 0.370 163 S C 1.406 176.006 174.600 0.000 0.000 1.028 163 S CA 1.772 59.971 58.200 -0.002 0.000 1.119 163 S CB -1.287 61.914 63.200 0.002 0.000 0.906 163 S HN 1.118 nan 8.310 nan 0.000 0.471 164 G N -0.950 107.860 108.800 0.016 0.000 2.199 164 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 164 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 164 G C 0.916 175.826 174.900 0.017 0.000 0.982 164 G CA 0.678 45.782 45.100 0.007 0.000 0.632 164 G HN 0.817 nan 8.290 nan 0.000 0.529 165 S N -0.651 115.069 115.700 0.034 0.000 2.383 165 S HA 0.099 4.569 4.470 -0.000 0.000 0.227 165 S C 0.943 175.566 174.600 0.039 0.000 1.026 165 S CA 1.069 59.288 58.200 0.031 0.000 0.981 165 S CB 0.039 63.263 63.200 0.039 0.000 0.818 165 S HN 0.567 nan 8.310 nan 0.000 0.472 166 L N 2.820 124.087 121.223 0.074 0.000 2.282 166 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 166 L C 0.715 177.619 176.870 0.056 0.000 1.075 166 L CA -0.095 54.782 54.840 0.063 0.000 0.839 166 L CB 0.281 42.404 42.059 0.107 0.000 1.219 166 L HN 0.134 nan 8.230 nan 0.000 0.434 167 S N 0.546 116.248 115.700 0.003 0.000 2.593 167 S HA 0.202 4.672 4.470 -0.000 0.000 0.235 167 S C 0.819 175.381 174.600 -0.062 0.000 1.059 167 S CA -0.108 58.084 58.200 -0.014 0.000 0.953 167 S CB 0.063 63.252 63.200 -0.019 0.000 0.897 167 S HN 0.514 nan 8.310 nan 0.000 0.507 168 S N 1.100 116.757 115.700 -0.072 0.000 2.562 168 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 168 S C 0.688 175.201 174.600 -0.146 0.000 1.281 168 S CA 0.581 58.724 58.200 -0.097 0.000 1.045 168 S CB 0.169 63.329 63.200 -0.067 0.000 0.962 168 S HN 1.445 nan 8.310 nan 0.000 0.503 172 H N 4.078 123.015 119.070 -0.222 0.000 2.646 172 H HA 0.523 5.079 4.556 -0.000 0.000 0.328 172 H C -0.693 174.271 175.328 -0.607 0.000 0.998 172 H CA -0.359 55.425 56.048 -0.439 0.000 1.225 172 H CB 2.120 31.518 29.762 -0.606 0.000 1.457 172 H HN 0.658 nan 8.280 nan 0.000 0.505 173 T N 5.089 119.436 114.554 -0.345 0.000 2.770 173 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 173 T C 0.164 174.698 174.700 -0.278 0.000 0.997 173 T CA -0.593 61.376 62.100 -0.218 0.000 0.949 173 T CB -0.085 68.764 68.868 -0.032 0.000 0.941 173 T HN 0.189 nan 8.240 nan 0.000 0.457 174 F N 4.815 124.843 119.950 0.131 0.000 2.443 174 F HA 0.332 4.859 4.527 -0.000 0.000 0.353 174 F C -1.451 174.409 175.800 0.099 0.000 1.101 174 F CA -2.540 55.523 58.000 0.105 0.000 1.226 174 F CB -0.061 38.993 39.000 0.090 0.000 1.140 174 F HN 0.316 nan 8.300 nan 0.000 0.557 175 P HA 0.046 nan 4.420 nan 0.000 0.266 175 P C -0.688 176.728 177.300 0.193 0.000 1.193 175 P CA -0.241 62.963 63.100 0.173 0.000 0.770 175 P CB 0.426 32.217 31.700 0.151 0.000 0.836 176 A N 2.894 125.818 122.820 0.173 0.000 2.477 176 A HA 0.308 4.628 4.320 -0.000 0.000 0.246 176 A C 0.002 177.745 177.584 0.265 0.000 1.078 176 A CA -0.129 52.039 52.037 0.218 0.000 0.770 176 A CB -0.086 19.005 19.000 0.152 0.000 1.011 176 A HN 0.372 nan 8.150 nan 0.000 0.494 177 V N 4.021 124.077 119.914 0.236 0.000 2.409 177 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 177 V C -0.235 175.902 176.094 0.072 0.000 1.020 177 V CA -0.464 61.933 62.300 0.161 0.000 0.848 177 V CB 1.346 33.221 31.823 0.086 0.000 0.990 177 V HN 0.809 nan 8.190 nan 0.000 0.430 178 L N 5.170 126.365 121.223 -0.046 0.000 2.315 178 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 178 L C -0.023 176.728 176.870 -0.197 0.000 1.089 178 L CA 0.734 55.350 54.840 -0.373 0.000 0.833 178 L CB 0.782 42.524 42.059 -0.527 0.000 1.170 178 L HN 0.783 nan 8.230 nan 0.000 0.442 179 Q N 4.017 123.705 119.800 -0.188 0.000 2.325 179 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 179 Q C -0.672 175.251 176.000 -0.127 0.000 1.020 179 Q CA -0.361 55.373 55.803 -0.115 0.000 0.785 179 Q CB 1.181 29.875 28.738 -0.073 0.000 1.259 179 Q HN 0.962 nan 8.270 nan 0.000 0.452 184 L N 0.166 121.267 121.223 -0.204 0.000 2.424 184 L HA 0.522 4.861 4.340 -0.000 0.000 0.258 184 L C -0.947 175.721 176.870 -0.337 0.000 0.995 184 L CA -0.834 53.918 54.840 -0.147 0.000 0.821 184 L CB 1.994 44.005 42.059 -0.081 0.000 1.383 184 L HN -0.154 nan 8.230 nan 0.000 0.410 185 Y N -0.507 119.528 120.300 -0.443 0.000 2.534 185 Y HA 0.749 5.299 4.550 -0.000 0.000 0.329 185 Y C 0.098 175.584 175.900 -0.690 0.000 1.154 185 Y CA -0.559 57.150 58.100 -0.652 0.000 1.192 185 Y CB 2.369 40.181 38.460 -1.081 0.000 1.275 185 Y HN 0.375 nan 8.280 nan 0.000 0.491 186 T N 2.969 117.438 114.554 -0.143 0.000 2.952 186 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 186 T C -1.619 173.178 174.700 0.161 0.000 1.064 186 T CA -0.655 61.459 62.100 0.022 0.000 1.008 186 T CB 1.501 70.392 68.868 0.039 0.000 1.078 186 T HN 0.581 nan 8.240 nan 0.000 0.459 187 L N 1.961 123.337 121.223 0.256 0.000 2.409 187 L HA 0.929 5.269 4.340 -0.000 0.000 0.255 187 L C -1.305 175.706 176.870 0.235 0.000 1.027 187 L CA -0.416 54.581 54.840 0.262 0.000 0.834 187 L CB 2.152 44.391 42.059 0.298 0.000 1.426 187 L HN 0.879 nan 8.230 nan 0.000 0.411 188 S N 0.622 116.489 115.700 0.278 0.000 2.565 188 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 188 S C -1.225 173.608 174.600 0.389 0.000 1.153 188 S CA -0.664 57.717 58.200 0.301 0.000 0.835 188 S CB 1.542 64.913 63.200 0.284 0.000 1.122 188 S HN 0.759 nan 8.310 nan 0.000 0.462 189 S N 0.552 116.483 115.700 0.386 0.000 2.549 189 S HA 0.854 5.324 4.470 -0.000 0.000 0.280 189 S C -0.992 173.888 174.600 0.467 0.000 1.109 189 S CA -0.234 58.206 58.200 0.399 0.000 0.905 189 S CB 1.536 65.021 63.200 0.475 0.000 1.081 189 S HN 1.599 nan 8.310 nan 0.000 0.477 190 S N 2.057 117.929 115.700 0.287 0.000 2.513 190 S HA 0.816 5.286 4.470 -0.000 0.000 0.299 190 S C -0.990 173.501 174.600 -0.181 0.000 1.087 190 S CA -0.701 57.570 58.200 0.118 0.000 1.012 190 S CB 1.491 64.844 63.200 0.256 0.000 1.044 190 S HN 0.945 nan 8.310 nan 0.000 0.485 191 V N 2.380 122.001 119.914 -0.490 0.000 2.638 191 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 191 V C -1.002 174.850 176.094 -0.403 0.000 1.052 191 V CA -0.170 61.738 62.300 -0.653 0.000 0.885 191 V CB 2.192 33.184 31.823 -1.386 0.000 0.999 191 V HN 1.113 nan 8.190 nan 0.000 0.424 192 T N 6.675 121.070 114.554 -0.265 0.000 2.788 192 T HA 0.599 4.949 4.350 -0.000 0.000 0.296 192 T C -0.262 174.350 174.700 -0.147 0.000 1.009 192 T CA -0.239 61.761 62.100 -0.166 0.000 0.949 192 T CB 1.065 69.888 68.868 -0.074 0.000 0.946 192 T HN 1.024 nan 8.240 nan 0.000 0.453 193 V N 0.895 120.731 119.914 -0.130 0.000 3.166 193 V HA 0.903 5.023 4.120 -0.000 0.000 0.317 193 V C 0.427 176.507 176.094 -0.023 0.000 1.136 193 V CA -1.142 61.115 62.300 -0.072 0.000 1.035 193 V CB 1.390 33.178 31.823 -0.058 0.000 1.110 193 V HN 0.835 nan 8.190 nan 0.000 0.450 194 T N -0.741 113.817 114.554 0.008 0.000 2.904 194 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 194 T C 1.312 176.046 174.700 0.056 0.000 1.018 194 T CA 0.269 62.384 62.100 0.024 0.000 1.075 194 T CB 1.009 69.891 68.868 0.022 0.000 0.986 194 T HN 1.537 nan 8.240 nan 0.000 0.523 195 S N 1.776 117.510 115.700 0.056 0.000 2.440 195 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 195 S C 1.131 175.782 174.600 0.084 0.000 1.014 195 S CA 0.508 58.757 58.200 0.081 0.000 0.980 195 S CB -0.816 62.419 63.200 0.058 0.000 0.775 195 S HN 0.760 nan 8.310 nan 0.000 0.499 199 W N 4.392 125.691 121.300 -0.003 0.000 2.438 199 W HA 0.610 5.270 4.660 -0.000 0.000 0.324 199 W C -2.906 173.617 176.519 0.007 0.000 1.119 199 W CA -1.820 55.528 57.345 0.005 0.000 1.221 199 W CB 0.813 30.273 29.460 0.000 0.000 1.253 199 W HN 0.034 nan 8.180 nan 0.000 0.555 203 Q N 3.435 123.257 119.800 0.037 0.000 2.297 203 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 203 Q C -0.511 175.563 176.000 0.124 0.000 1.006 203 Q CA 0.011 55.857 55.803 0.072 0.000 0.896 203 Q CB 0.525 29.315 28.738 0.086 0.000 1.186 203 Q HN 0.531 nan 8.270 nan 0.000 0.392 204 S N 3.050 118.814 115.700 0.108 0.000 2.516 204 S HA 0.321 4.791 4.470 -0.000 0.000 0.282 204 S C 0.020 174.750 174.600 0.217 0.000 1.286 204 S CA -0.437 57.856 58.200 0.154 0.000 1.066 204 S CB 0.181 63.444 63.200 0.104 0.000 0.884 204 S HN 0.465 nan 8.310 nan 0.000 0.491 205 I N 3.089 123.855 120.570 0.327 0.000 2.389 205 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 205 I C 0.214 176.528 176.117 0.329 0.000 0.999 205 I CA -0.263 61.226 61.300 0.315 0.000 1.129 205 I CB 1.832 39.994 38.000 0.270 0.000 1.288 205 I HN 0.599 nan 8.210 nan 0.000 0.444 209 N N 3.597 122.047 118.700 -0.417 0.000 2.444 209 N HA 0.658 5.397 4.740 -0.000 0.000 0.262 209 N C -0.930 174.427 175.510 -0.255 0.000 0.974 209 N CA -0.476 52.424 53.050 -0.249 0.000 0.933 209 N CB 1.926 40.308 38.487 -0.175 0.000 1.137 209 N HN 0.502 nan 8.380 nan 0.000 0.498 210 V N 1.146 120.939 119.914 -0.201 0.000 2.487 210 V HA 0.830 4.949 4.120 -0.000 0.000 0.298 210 V C -0.479 175.530 176.094 -0.142 0.000 1.028 210 V CA -0.837 61.351 62.300 -0.186 0.000 0.860 210 V CB 1.462 33.169 31.823 -0.193 0.000 0.991 210 V HN 0.752 nan 8.190 nan 0.000 0.427 211 A N 3.049 125.786 122.820 -0.139 0.000 2.357 211 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 211 A C -0.655 176.871 177.584 -0.096 0.000 1.121 211 A CA -0.456 51.514 52.037 -0.110 0.000 0.742 211 A CB 0.558 19.491 19.000 -0.111 0.000 1.181 211 A HN 0.993 nan 8.150 nan 0.000 0.454 212 H N 5.167 124.117 119.070 -0.200 0.000 2.572 212 H HA 0.266 4.822 4.556 -0.000 0.000 0.248 212 H C -2.105 173.126 175.328 -0.162 0.000 1.397 212 H CA -2.066 53.847 56.048 -0.225 0.000 1.319 212 H CB 1.065 30.687 29.762 -0.233 0.000 1.452 212 H HN 0.380 nan 8.280 nan 0.000 0.535 213 P HA -0.218 nan 4.420 nan 0.000 0.216 213 P C 1.410 178.481 177.300 -0.381 0.000 1.154 213 P CA 1.961 64.884 63.100 -0.295 0.000 0.865 213 P CB 0.126 31.669 31.700 -0.262 0.000 0.789 214 A N -0.621 121.848 122.820 -0.585 0.000 2.194 214 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 214 A C 1.841 179.187 177.584 -0.396 0.000 1.162 214 A CA 2.104 53.843 52.037 -0.496 0.000 0.674 214 A CB -1.112 17.582 19.000 -0.510 0.000 0.789 214 A HN 0.390 nan 8.150 nan 0.000 0.470 215 S N -3.744 111.697 115.700 -0.432 0.000 2.893 215 S HA 0.313 4.783 4.470 -0.000 0.000 0.258 215 S C 0.470 175.013 174.600 -0.095 0.000 1.034 215 S CA 0.729 58.839 58.200 -0.150 0.000 1.167 215 S CB -0.193 63.030 63.200 0.039 0.000 1.137 215 S HN 0.749 nan 8.310 nan 0.000 0.650 216 S N 1.119 116.736 115.700 -0.139 0.000 3.587 216 S HA -0.138 4.332 4.470 -0.000 0.000 0.337 216 S C 0.193 174.757 174.600 -0.060 0.000 1.119 216 S CA 1.105 59.249 58.200 -0.094 0.000 0.976 216 S CB -2.290 60.868 63.200 -0.070 0.000 0.922 216 S HN 0.801 nan 8.310 nan 0.000 0.503 217 T N 2.163 116.689 114.554 -0.047 0.000 2.875 217 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 217 T C -0.036 174.639 174.700 -0.043 0.000 0.995 217 T CA -0.444 61.644 62.100 -0.019 0.000 1.060 217 T CB 1.288 70.175 68.868 0.031 0.000 0.967 217 T HN 0.060 nan 8.240 nan 0.000 0.476 218 K N 2.862 123.233 120.400 -0.048 0.000 2.656 218 K HA 0.452 4.772 4.320 -0.000 0.000 0.253 218 K C -1.484 175.081 176.600 -0.059 0.000 1.002 218 K CA -0.704 55.546 56.287 -0.061 0.000 0.880 218 K CB 1.172 33.637 32.500 -0.059 0.000 1.232 218 K HN 0.551 nan 8.250 nan 0.000 0.456 219 V N 0.576 120.445 119.914 -0.075 0.000 2.735 219 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 219 V C -1.200 174.844 176.094 -0.085 0.000 1.061 219 V CA -0.642 61.616 62.300 -0.070 0.000 0.913 219 V CB 2.143 33.922 31.823 -0.074 0.000 1.005 219 V HN 0.553 nan 8.190 nan 0.000 0.428 220 D N 3.153 123.516 120.400 -0.062 0.000 2.391 220 D HA 0.627 5.267 4.640 -0.000 0.000 0.245 220 D C -0.793 175.485 176.300 -0.037 0.000 1.069 220 D CA -0.152 53.810 54.000 -0.062 0.000 0.831 220 D CB 2.029 42.806 40.800 -0.038 0.000 1.204 220 D HN 0.654 nan 8.370 nan 0.000 0.503 221 K N 1.272 121.645 120.400 -0.045 0.000 2.413 221 K HA 0.280 4.599 4.320 -0.000 0.000 0.257 221 K C -0.593 176.038 176.600 0.051 0.000 0.946 221 K CA -0.692 55.597 56.287 0.005 0.000 0.823 221 K CB 1.520 34.019 32.500 -0.002 0.000 1.109 221 K HN 0.114 nan 8.250 nan 0.000 0.427 222 K N 4.866 125.322 120.400 0.093 0.000 2.234 222 K HA 0.279 4.599 4.320 -0.000 0.000 0.282 222 K C -0.380 176.349 176.600 0.214 0.000 1.039 222 K CA -0.613 55.766 56.287 0.154 0.000 0.928 222 K CB 0.587 33.167 32.500 0.134 0.000 1.039 222 K HN 0.469 nan 8.250 nan 0.000 0.470 223 I N 4.179 124.934 120.570 0.307 0.000 2.396 223 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 223 I C 0.099 176.583 176.117 0.611 0.000 1.056 223 I CA 0.112 61.637 61.300 0.375 0.000 1.365 223 I CB 0.619 38.757 38.000 0.230 0.000 1.407 223 I HN 0.687 nan 8.210 nan 0.000 0.509 224 E N 7.136 127.634 120.200 0.496 0.000 2.256 224 E HA 0.465 4.814 4.350 -0.000 0.000 0.267 224 E C -2.423 174.430 176.600 0.421 0.000 0.892 224 E CA -1.887 54.732 56.400 0.365 0.000 0.775 224 E CB 1.721 31.514 29.700 0.156 0.000 1.207 224 E HN 0.328 nan 8.360 nan 0.000 0.420 225 P HA -0.028 nan 4.420 nan 0.000 0.264 225 P C -0.215 177.182 177.300 0.161 0.000 1.179 225 P CA 0.447 63.609 63.100 0.104 0.000 0.763 225 P CB 0.551 32.115 31.700 -0.226 0.000 0.806 226 R N 0.014 120.635 120.500 0.201 0.000 4.279 226 R HA 0.203 4.542 4.340 -0.000 0.000 0.178 226 R C -0.341 176.052 176.300 0.155 0.000 0.728 226 R CA 0.307 56.487 56.100 0.133 0.000 0.615 226 R CB -1.312 29.045 30.300 0.096 0.000 1.618 226 R HN 0.696 nan 8.270 nan 0.000 0.427 227 G N 0.000 108.866 108.800 0.109 0.000 5.446 227 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 227 G CA 0.000 45.153 45.100 0.088 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925