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 3ajv_1_C DATA FIRST_RESID 10 DATA SEQUENCE GcKAAARLGV EGVFVEEcFD GSYcRNLERI GYLRKGRLEP LEAAYQASRG DATA SEQUENCE MLcMGETRGW AAAVEVIAGL GLSLDTALVY FDLRRKGRKP LVGVRRGTLV DATA SEQUENCE YEHGGRVYEV LVLSEGYPLK IGSLVEWSRG ASMDNHSPIV AIVDRTGLIT DATA SEQUENCE YYEARAVRSI Q 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.806 174.900 -0.156 0.000 0.946 10 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 11 c N 1.388 119.892 118.600 -0.160 0.000 2.662 11 c HA 0.238 4.808 4.570 0.000 0.000 0.420 11 c C 1.858 175.907 174.090 -0.069 0.000 1.314 11 c CA 0.035 56.297 56.329 -0.111 0.000 1.963 11 c CB 0.813 43.314 42.510 -0.015 0.000 2.686 11 c HN 0.807 nan 8.230 nan 0.000 0.609 12 K N 1.151 121.440 120.400 -0.184 0.000 2.379 12 K HA 0.332 4.652 4.320 0.000 0.000 0.194 12 K C 0.430 177.058 176.600 0.045 0.000 1.031 12 K CA 0.481 56.639 56.287 -0.215 0.000 1.037 12 K CB 0.227 32.208 32.500 -0.865 0.000 0.824 12 K HN 0.788 nan 8.250 nan 0.000 0.516 13 A N 0.353 123.243 122.820 0.118 0.000 2.608 13 A HA 0.740 5.060 4.320 0.000 0.000 0.292 13 A C -1.829 175.815 177.584 0.099 0.000 1.066 13 A CA -0.749 51.324 52.037 0.060 0.000 0.676 13 A CB 1.380 20.468 19.000 0.147 0.000 1.277 13 A HN 0.039 nan 8.150 nan 0.000 0.413 14 A N -0.107 122.689 122.820 -0.040 0.000 2.365 14 A HA 1.013 5.333 4.320 0.000 0.000 0.318 14 A C -0.085 177.509 177.584 0.018 0.000 1.091 14 A CA 0.079 52.151 52.037 0.057 0.000 0.763 14 A CB 1.334 20.407 19.000 0.123 0.000 1.248 14 A HN 2.609 nan 8.150 nan 0.000 0.442 15 A N 1.358 124.205 122.820 0.045 0.000 2.530 15 A HA 0.973 5.293 4.320 0.000 0.000 0.288 15 A C -0.345 177.279 177.584 0.066 0.000 1.172 15 A CA -0.676 51.392 52.037 0.053 0.000 0.733 15 A CB 1.300 20.324 19.000 0.040 0.000 1.320 15 A HN 1.395 nan 8.150 nan 0.000 0.419 16 R N -0.526 120.034 120.500 0.101 0.000 2.808 16 R HA 0.782 5.122 4.340 0.000 0.000 0.272 16 R C -1.862 174.524 176.300 0.143 0.000 0.995 16 R CA -0.768 55.397 56.100 0.108 0.000 0.917 16 R CB 1.196 31.561 30.300 0.109 0.000 1.217 16 R HN 0.514 nan 8.270 nan 0.000 0.471 17 L N 1.936 123.227 121.223 0.113 0.000 2.260 17 L HA 0.501 4.841 4.340 0.000 0.000 0.289 17 L C 0.108 177.080 176.870 0.170 0.000 1.057 17 L CA 0.323 55.229 54.840 0.109 0.000 0.811 17 L CB 1.267 43.362 42.059 0.060 0.000 1.184 17 L HN 0.896 nan 8.230 nan 0.000 0.429 18 G N 3.398 112.363 108.800 0.276 0.000 2.557 18 G HA2 0.380 4.340 3.960 0.000 0.000 0.292 18 G HA3 0.380 4.340 3.960 0.000 0.000 0.292 18 G C 0.770 175.774 174.900 0.173 0.000 1.237 18 G CA -0.367 44.927 45.100 0.324 0.000 0.978 18 G HN 0.467 nan 8.290 nan 0.000 0.498 19 V N 0.382 120.381 119.914 0.141 0.000 2.407 19 V HA -0.083 4.037 4.120 0.000 0.000 0.248 19 V C 2.222 178.363 176.094 0.078 0.000 1.055 19 V CA 2.552 64.904 62.300 0.086 0.000 1.049 19 V CB -0.356 31.507 31.823 0.065 0.000 0.662 19 V HN 0.856 nan 8.190 nan 0.000 0.455 20 E N -1.015 119.251 120.200 0.109 0.000 2.601 20 E HA 0.430 4.780 4.350 0.000 0.000 0.219 20 E C 0.504 177.106 176.600 0.003 0.000 0.964 20 E CA 0.655 57.092 56.400 0.061 0.000 1.050 20 E CB 0.479 30.222 29.700 0.072 0.000 1.068 20 E HN 0.388 nan 8.360 nan 0.000 0.496 21 G N -0.672 108.105 108.800 -0.037 0.000 2.561 21 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 21 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 21 G C -1.671 172.984 174.900 -0.408 0.000 1.292 21 G CA -0.491 44.441 45.100 -0.278 0.000 0.811 21 G HN 0.006 nan 8.290 nan 0.000 0.482 22 V N 0.265 119.818 119.914 -0.602 0.000 2.540 22 V HA 0.655 4.775 4.120 0.000 0.000 0.302 22 V C -1.328 174.388 176.094 -0.630 0.000 1.035 22 V CA -0.515 61.538 62.300 -0.411 0.000 0.873 22 V CB 1.298 33.001 31.823 -0.200 0.000 0.992 22 V HN 0.513 nan 8.190 nan 0.000 0.428 23 F N 3.100 123.051 119.950 0.001 0.000 2.460 23 F HA 0.505 5.032 4.527 0.000 0.000 0.341 23 F C 0.164 175.961 175.800 -0.004 0.000 1.130 23 F CA -0.943 57.056 58.000 -0.000 0.000 0.962 23 F CB 1.736 40.735 39.000 -0.002 0.000 1.171 23 F HN 0.164 nan 8.300 nan 0.000 0.436 24 V N 4.351 124.339 119.914 0.123 0.000 2.479 24 V HA 0.039 4.159 4.120 0.000 0.000 0.281 24 V C 0.745 176.871 176.094 0.054 0.000 1.031 24 V CA 0.299 62.638 62.300 0.066 0.000 1.038 24 V CB 0.762 32.608 31.823 0.039 0.000 0.981 24 V HN 0.729 nan 8.190 nan 0.000 0.478 25 E N 3.057 123.266 120.200 0.014 0.000 2.389 25 E HA 0.163 4.513 4.350 0.000 0.000 0.199 25 E C 0.519 177.065 176.600 -0.089 0.000 0.978 25 E CA 0.245 56.636 56.400 -0.016 0.000 0.912 25 E CB 0.926 30.625 29.700 -0.002 0.000 0.907 25 E HN 0.836 nan 8.360 nan 0.000 0.494 26 E N -0.440 119.654 120.200 -0.176 0.000 2.321 26 E HA 0.264 4.614 4.350 0.000 0.000 0.281 26 E C -1.609 174.716 176.600 -0.459 0.000 0.910 26 E CA -0.371 55.825 56.400 -0.339 0.000 0.770 26 E CB 1.378 30.786 29.700 -0.486 0.000 1.225 26 E HN -0.111 nan 8.360 nan 0.000 0.417 27 c N 5.731 124.130 118.600 -0.334 0.000 2.251 27 c HA 0.350 4.920 4.570 0.000 0.000 0.323 27 c C 0.996 174.949 174.090 -0.228 0.000 1.241 27 c CA -0.593 55.607 56.329 -0.214 0.000 1.601 27 c CB -1.114 41.375 42.510 -0.035 0.000 2.251 27 c HN 0.780 nan 8.230 nan 0.000 0.488 28 F N 0.575 120.537 119.950 0.021 0.000 2.234 28 F HA 0.029 4.556 4.527 0.000 0.000 0.296 28 F C 1.491 177.294 175.800 0.004 0.000 1.089 28 F CA 1.039 59.038 58.000 -0.003 0.000 1.343 28 F CB -0.073 38.906 39.000 -0.035 0.000 1.040 28 F HN 0.469 nan 8.300 nan 0.000 0.498 29 D N -0.033 120.472 120.400 0.176 0.000 2.460 29 D HA 0.205 4.845 4.640 0.000 0.000 0.232 29 D C 1.375 177.762 176.300 0.145 0.000 1.079 29 D CA -0.040 54.039 54.000 0.132 0.000 0.864 29 D CB 1.340 42.201 40.800 0.103 0.000 1.048 29 D HN 0.194 nan 8.370 nan 0.000 0.523 30 G N 2.494 111.353 108.800 0.097 0.000 2.469 30 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 30 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 30 G C 1.390 176.341 174.900 0.086 0.000 1.150 30 G CA 1.051 46.196 45.100 0.075 0.000 0.763 30 G HN 0.532 nan 8.290 nan 0.000 0.561 31 S N -0.691 115.065 115.700 0.093 0.000 2.383 31 S HA -0.198 4.272 4.470 0.000 0.000 0.229 31 S C 2.074 176.739 174.600 0.107 0.000 1.030 31 S CA 1.622 59.872 58.200 0.083 0.000 1.002 31 S CB -0.442 62.806 63.200 0.080 0.000 0.829 31 S HN 0.544 nan 8.310 nan 0.000 0.467 32 Y N 1.246 121.559 120.300 0.022 0.000 2.145 32 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 32 Y C 2.601 178.515 175.900 0.023 0.000 1.145 32 Y CA 1.734 59.848 58.100 0.023 0.000 1.148 32 Y CB -0.935 37.540 38.460 0.025 0.000 0.981 32 Y HN 0.404 nan 8.280 nan 0.000 0.507 33 c N 0.690 119.307 118.600 0.028 0.000 2.466 33 c HA -0.087 4.483 4.570 0.000 0.000 0.278 33 c C 2.673 176.719 174.090 -0.074 0.000 1.288 33 c CA 0.991 57.278 56.329 -0.070 0.000 1.722 33 c CB -1.161 41.366 42.510 0.028 0.000 2.017 33 c HN 0.524 nan 8.230 nan 0.000 0.488 34 R N 1.060 121.545 120.500 -0.026 0.000 2.105 34 R HA -0.172 4.168 4.340 0.000 0.000 0.239 34 R C 1.922 178.196 176.300 -0.042 0.000 1.135 34 R CA 1.858 57.945 56.100 -0.023 0.000 0.967 34 R CB -0.516 29.784 30.300 -0.001 0.000 0.861 34 R HN 0.590 nan 8.270 nan 0.000 0.442 35 N N 0.810 119.473 118.700 -0.063 0.000 2.171 35 N HA -0.081 4.659 4.740 0.000 0.000 0.184 35 N C 1.687 177.145 175.510 -0.087 0.000 1.021 35 N CA 0.863 53.873 53.050 -0.066 0.000 0.854 35 N CB -0.050 38.402 38.487 -0.058 0.000 0.994 35 N HN 0.099 nan 8.380 nan 0.000 0.426 36 L N 0.238 121.368 121.223 -0.155 0.000 2.131 36 L HA -0.134 4.206 4.340 0.000 0.000 0.210 36 L C 2.056 178.904 176.870 -0.036 0.000 1.092 36 L CA 1.216 56.000 54.840 -0.094 0.000 0.759 36 L CB -0.377 41.574 42.059 -0.180 0.000 0.903 36 L HN 0.338 nan 8.230 nan 0.000 0.435 37 E N -0.318 119.852 120.200 -0.049 0.000 2.072 37 E HA -0.227 4.123 4.350 0.000 0.000 0.190 37 E C 2.251 178.824 176.600 -0.045 0.000 0.982 37 E CA 0.740 57.120 56.400 -0.033 0.000 0.803 37 E CB -0.061 29.625 29.700 -0.025 0.000 0.755 37 E HN 0.307 nan 8.360 nan 0.000 0.453 38 R N 1.445 121.917 120.500 -0.046 0.000 2.091 38 R HA -0.151 4.189 4.340 0.000 0.000 0.238 38 R C 2.363 178.620 176.300 -0.072 0.000 1.136 38 R CA 1.770 57.842 56.100 -0.047 0.000 0.959 38 R CB -0.369 29.909 30.300 -0.036 0.000 0.856 38 R HN 0.328 nan 8.270 nan 0.000 0.437 39 I N -3.478 117.036 120.570 -0.093 0.000 3.684 39 I HA 0.320 4.490 4.170 0.000 0.000 0.304 39 I C 0.896 176.834 176.117 -0.298 0.000 1.278 39 I CA 0.825 62.026 61.300 -0.165 0.000 1.272 39 I CB 0.499 38.412 38.000 -0.144 0.000 1.029 39 I HN 0.384 nan 8.210 nan 0.000 0.458 40 G N 0.849 109.524 108.800 -0.209 0.000 2.179 40 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 40 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 40 G C 0.335 175.146 174.900 -0.148 0.000 0.990 40 G CA 0.268 45.252 45.100 -0.193 0.000 0.646 40 G HN 0.405 nan 8.290 nan 0.000 0.517 41 Y N -0.737 119.560 120.300 -0.005 0.000 2.475 41 Y HA 0.519 5.069 4.550 0.000 0.000 0.289 41 Y C 1.415 177.301 175.900 -0.023 0.000 1.121 41 Y CA 0.448 58.548 58.100 0.000 0.000 1.257 41 Y CB 0.293 38.762 38.460 0.016 0.000 1.026 41 Y HN 0.353 nan 8.280 nan 0.000 0.555 42 L N 0.741 122.027 121.223 0.105 0.000 2.325 42 L HA 0.507 4.847 4.340 0.000 0.000 0.281 42 L C -0.558 176.325 176.870 0.022 0.000 1.004 42 L CA -0.865 54.001 54.840 0.044 0.000 0.823 42 L CB 1.251 43.318 42.059 0.012 0.000 1.236 42 L HN 0.010 nan 8.230 nan 0.000 0.415 43 R N 4.427 124.941 120.500 0.023 0.000 2.512 43 R HA 0.363 4.703 4.340 0.000 0.000 0.291 43 R C -0.535 175.788 176.300 0.037 0.000 1.097 43 R CA -0.451 55.663 56.100 0.023 0.000 0.940 43 R CB 0.825 31.137 30.300 0.020 0.000 1.198 43 R HN 0.696 nan 8.270 nan 0.000 0.429 44 K N 2.666 123.088 120.400 0.036 0.000 3.129 44 K HA -0.241 4.079 4.320 0.000 0.000 0.273 44 K C 0.679 177.328 176.600 0.081 0.000 1.123 44 K CA 0.968 57.286 56.287 0.051 0.000 0.800 44 K CB -1.356 31.177 32.500 0.055 0.000 1.238 44 K HN 1.162 nan 8.250 nan 0.000 0.492 45 G N -0.156 108.688 108.800 0.072 0.000 2.284 45 G HA2 -0.363 3.597 3.960 0.000 0.000 0.247 45 G HA3 -0.363 3.597 3.960 0.000 0.000 0.247 45 G C 0.030 174.997 174.900 0.113 0.000 1.012 45 G CA 0.423 45.586 45.100 0.106 0.000 0.618 45 G HN 0.310 nan 8.290 nan 0.000 0.521 46 R N 0.101 120.645 120.500 0.074 0.000 2.234 46 R HA 0.572 4.912 4.340 0.000 0.000 0.324 46 R C -0.524 175.725 176.300 -0.085 0.000 1.054 46 R CA -0.519 55.535 56.100 -0.076 0.000 0.912 46 R CB 1.329 31.591 30.300 -0.064 0.000 1.030 46 R HN 0.246 nan 8.270 nan 0.000 0.455 47 L N 2.516 123.651 121.223 -0.147 0.000 2.322 47 L HA 0.247 4.587 4.340 0.000 0.000 0.281 47 L C -0.147 176.661 176.870 -0.104 0.000 1.014 47 L CA -0.241 54.554 54.840 -0.076 0.000 0.815 47 L CB 1.538 43.563 42.059 -0.057 0.000 1.247 47 L HN 0.518 nan 8.230 nan 0.000 0.421 48 E N 6.121 126.302 120.200 -0.033 0.000 2.465 48 E HA -0.020 4.330 4.350 0.000 0.000 0.260 48 E C -1.770 174.750 176.600 -0.133 0.000 0.980 48 E CA -1.007 55.361 56.400 -0.053 0.000 0.927 48 E CB 0.423 30.156 29.700 0.055 0.000 0.934 48 E HN 0.542 nan 8.360 nan 0.000 0.459 49 P HA -0.216 nan 4.420 nan 0.000 0.215 49 P C 1.181 178.358 177.300 -0.206 0.000 1.157 49 P CA 1.276 64.281 63.100 -0.157 0.000 0.874 49 P CB 0.169 31.789 31.700 -0.134 0.000 0.790 50 L N -1.042 119.976 121.223 -0.341 0.000 2.093 50 L HA -0.175 4.165 4.340 0.000 0.000 0.208 50 L C 2.569 179.137 176.870 -0.502 0.000 1.085 50 L CA 1.420 55.904 54.840 -0.593 0.000 0.755 50 L CB -0.806 40.524 42.059 -1.215 0.000 0.904 50 L HN -0.035 nan 8.230 nan 0.000 0.435 51 E N 0.474 120.416 120.200 -0.429 0.000 2.106 51 E HA -0.184 4.166 4.350 0.000 0.000 0.192 51 E C 2.114 178.658 176.600 -0.092 0.000 0.984 51 E CA 1.339 57.605 56.400 -0.223 0.000 0.806 51 E CB -0.043 29.316 29.700 -0.568 0.000 0.750 51 E HN 0.369 nan 8.360 nan 0.000 0.458 52 A N 0.827 123.577 122.820 -0.116 0.000 1.877 52 A HA -0.079 4.241 4.320 0.000 0.000 0.216 52 A C 2.457 179.992 177.584 -0.082 0.000 1.186 52 A CA 2.085 54.074 52.037 -0.081 0.000 0.620 52 A CB -1.087 17.863 19.000 -0.084 0.000 0.822 52 A HN 0.389 nan 8.150 nan 0.000 0.443 53 A N -1.515 121.276 122.820 -0.048 0.000 1.902 53 A HA -0.122 4.198 4.320 0.000 0.000 0.217 53 A C 2.159 179.621 177.584 -0.202 0.000 1.181 53 A CA 1.772 53.809 52.037 -0.001 0.000 0.623 53 A CB -0.800 18.307 19.000 0.178 0.000 0.818 53 A HN 0.760 nan 8.150 nan 0.000 0.443 54 Y N 0.400 120.491 120.300 -0.349 0.000 2.163 54 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 54 Y C 2.504 178.073 175.900 -0.552 0.000 1.136 54 Y CA 2.101 59.712 58.100 -0.815 0.000 1.147 54 Y CB -0.327 37.969 38.460 -0.273 0.000 0.987 54 Y HN 0.305 nan 8.280 nan 0.000 0.509 55 Q N 0.305 119.864 119.800 -0.401 0.000 2.084 55 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 55 Q C 2.559 178.357 176.000 -0.337 0.000 0.978 55 Q CA 1.499 57.098 55.803 -0.339 0.000 0.844 55 Q CB -0.963 27.749 28.738 -0.044 0.000 0.898 55 Q HN 0.621 nan 8.270 nan 0.000 0.426 56 A N 1.345 123.985 122.820 -0.300 0.000 1.877 56 A HA -0.205 4.115 4.320 0.000 0.000 0.216 56 A C 2.382 179.701 177.584 -0.441 0.000 1.186 56 A CA 2.330 54.198 52.037 -0.282 0.000 0.620 56 A CB -0.781 18.097 19.000 -0.204 0.000 0.822 56 A HN 0.506 nan 8.150 nan 0.000 0.443 57 S N -0.133 115.125 115.700 -0.736 0.000 2.419 57 S HA -0.170 4.300 4.470 0.000 0.000 0.233 57 S C 1.778 175.956 174.600 -0.703 0.000 1.016 57 S CA 1.294 58.810 58.200 -1.140 0.000 0.974 57 S CB -0.456 61.653 63.200 -1.818 0.000 0.786 57 S HN 0.621 nan 8.310 nan 0.000 0.492 58 R N 0.617 120.751 120.500 -0.610 0.000 2.299 58 R HA 0.234 4.574 4.340 0.000 0.000 0.197 58 R C 1.643 177.793 176.300 -0.251 0.000 0.971 58 R CA 0.429 56.278 56.100 -0.418 0.000 1.030 58 R CB -0.380 29.611 30.300 -0.515 0.000 0.932 58 R HN 0.613 nan 8.270 nan 0.000 0.477 59 G N 0.533 109.190 108.800 -0.239 0.000 2.143 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 59 G C 0.801 175.600 174.900 -0.167 0.000 0.981 59 G CA 0.258 45.265 45.100 -0.155 0.000 0.665 59 G HN 0.122 nan 8.290 nan 0.000 0.528 60 M N -1.388 118.090 119.600 -0.203 0.000 2.534 60 M HA 0.426 4.906 4.480 0.000 0.000 0.263 60 M C 0.874 177.041 176.300 -0.222 0.000 1.152 60 M CA 0.469 55.613 55.300 -0.260 0.000 1.145 60 M CB -0.212 32.233 32.600 -0.258 0.000 1.333 60 M HN 0.312 nan 8.290 nan 0.000 0.477 61 L N 0.534 121.692 121.223 -0.108 0.000 2.305 61 L HA 0.374 4.714 4.340 0.000 0.000 0.284 61 L C -1.024 175.831 176.870 -0.025 0.000 1.013 61 L CA -0.286 54.540 54.840 -0.023 0.000 0.819 61 L CB 1.340 43.408 42.059 0.015 0.000 1.227 61 L HN 0.073 nan 8.230 nan 0.000 0.417 62 c N 5.916 124.532 118.600 0.026 0.000 2.401 62 c HA 0.595 5.165 4.570 0.000 0.000 0.365 62 c C 0.159 174.274 174.090 0.041 0.000 1.250 62 c CA -0.784 55.566 56.329 0.036 0.000 2.131 62 c CB 0.793 43.352 42.510 0.080 0.000 2.445 62 c HN 0.681 nan 8.230 nan 0.000 0.550 63 M N 4.007 123.624 119.600 0.028 0.000 2.060 63 M HA 0.330 4.810 4.480 0.000 0.000 0.342 63 M C 0.803 177.127 176.300 0.040 0.000 1.031 63 M CA 0.308 55.628 55.300 0.033 0.000 0.981 63 M CB 0.021 32.634 32.600 0.021 0.000 1.376 63 M HN 1.130 nan 8.290 nan 0.000 0.397 64 G N 3.735 112.565 108.800 0.051 0.000 2.561 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.289 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.289 64 G C 0.420 175.352 174.900 0.053 0.000 1.169 64 G CA 0.170 45.301 45.100 0.051 0.000 0.980 64 G HN 0.685 nan 8.290 nan 0.000 0.550 65 E N 1.081 121.303 120.200 0.037 0.000 2.465 65 E HA 0.199 4.549 4.350 0.000 0.000 0.195 65 E C 0.250 176.859 176.600 0.016 0.000 1.028 65 E CA 0.335 56.749 56.400 0.024 0.000 0.899 65 E CB 0.343 30.052 29.700 0.016 0.000 1.032 65 E HN 0.387 nan 8.360 nan 0.000 0.468 66 T N 1.419 115.986 114.554 0.021 0.000 2.869 66 T HA 0.302 4.652 4.350 0.000 0.000 0.295 66 T C 0.093 174.799 174.700 0.009 0.000 0.987 66 T CA -0.133 61.978 62.100 0.018 0.000 1.109 66 T CB 1.761 70.643 68.868 0.024 0.000 0.932 66 T HN 0.059 nan 8.240 nan 0.000 0.518 67 R N 0.852 121.355 120.500 0.006 0.000 2.888 67 R HA 0.645 4.985 4.340 0.000 0.000 0.264 67 R C 0.639 176.938 176.300 -0.002 0.000 1.045 67 R CA 0.208 56.301 56.100 -0.011 0.000 0.962 67 R CB 1.270 31.557 30.300 -0.022 0.000 1.210 67 R HN 0.874 nan 8.270 nan 0.000 0.479 68 G N 1.329 110.107 108.800 -0.037 0.000 2.564 68 G HA2 -0.344 3.616 3.960 0.000 0.000 0.273 68 G HA3 -0.344 3.616 3.960 0.000 0.000 0.273 68 G C 0.145 175.037 174.900 -0.014 0.000 1.242 68 G CA 0.493 45.582 45.100 -0.019 0.000 0.951 68 G HN 0.778 nan 8.290 nan 0.000 0.564 69 W N 0.801 122.095 121.300 -0.010 0.000 2.425 69 W HA 0.260 4.920 4.660 0.000 0.000 0.277 69 W C 3.043 179.579 176.519 0.029 0.000 1.231 69 W CA 2.397 59.756 57.345 0.023 0.000 1.248 69 W CB -0.562 28.922 29.460 0.040 0.000 1.117 69 W HN 0.846 nan 8.180 nan 0.000 0.568 70 A N 0.377 123.322 122.820 0.208 0.000 1.940 70 A HA -0.098 4.222 4.320 0.000 0.000 0.219 70 A C 2.117 179.750 177.584 0.082 0.000 1.176 70 A CA 2.360 54.474 52.037 0.128 0.000 0.631 70 A CB -1.138 17.915 19.000 0.087 0.000 0.814 70 A HN 0.183 nan 8.150 nan 0.000 0.446 71 A N -0.316 122.530 122.820 0.044 0.000 1.897 71 A HA 0.259 4.579 4.320 0.000 0.000 0.215 71 A C 2.497 180.078 177.584 -0.005 0.000 1.181 71 A CA 1.778 53.820 52.037 0.008 0.000 0.620 71 A CB -0.976 18.010 19.000 -0.022 0.000 0.821 71 A HN 1.018 nan 8.150 nan 0.000 0.443 72 A N -0.367 122.432 122.820 -0.036 0.000 1.883 72 A HA -0.071 4.249 4.320 0.000 0.000 0.217 72 A C 2.229 179.854 177.584 0.067 0.000 1.186 72 A CA 1.943 53.959 52.037 -0.035 0.000 0.624 72 A CB -1.059 17.830 19.000 -0.186 0.000 0.822 72 A HN 0.399 nan 8.150 nan 0.000 0.444 73 V N -0.001 119.988 119.914 0.124 0.000 2.343 73 V HA -0.288 3.832 4.120 0.000 0.000 0.247 73 V C 2.521 178.657 176.094 0.069 0.000 1.051 73 V CA 2.339 64.713 62.300 0.123 0.000 1.036 73 V CB -0.723 31.188 31.823 0.147 0.000 0.654 73 V HN 0.740 nan 8.190 nan 0.000 0.451 74 E N -0.045 120.187 120.200 0.055 0.000 2.070 74 E HA -0.229 4.121 4.350 0.000 0.000 0.197 74 E C 2.199 178.813 176.600 0.023 0.000 1.004 74 E CA 2.051 58.472 56.400 0.036 0.000 0.805 74 E CB -0.059 29.659 29.700 0.031 0.000 0.744 74 E HN 0.459 nan 8.360 nan 0.000 0.451 75 V N 1.106 121.029 119.914 0.015 0.000 2.295 75 V HA -0.279 3.841 4.120 0.000 0.000 0.246 75 V C 2.401 178.493 176.094 -0.004 0.000 1.049 75 V CA 1.812 64.110 62.300 -0.002 0.000 1.024 75 V CB -0.448 31.365 31.823 -0.017 0.000 0.648 75 V HN 0.307 nan 8.190 nan 0.000 0.447 76 I N 0.523 121.100 120.570 0.011 0.000 2.163 76 I HA -0.264 3.906 4.170 0.000 0.000 0.243 76 I C 2.634 178.749 176.117 -0.003 0.000 1.085 76 I CA 1.759 63.057 61.300 -0.003 0.000 1.347 76 I CB -0.562 37.446 38.000 0.013 0.000 1.044 76 I HN 0.285 nan 8.210 nan 0.000 0.408 77 A N 0.579 123.407 122.820 0.014 0.000 1.929 77 A HA -0.048 4.272 4.320 0.000 0.000 0.216 77 A C 2.427 180.016 177.584 0.009 0.000 1.176 77 A CA 1.582 53.627 52.037 0.013 0.000 0.628 77 A CB -1.372 17.642 19.000 0.024 0.000 0.816 77 A HN 0.458 nan 8.150 nan 0.000 0.444 78 G N -0.537 108.269 108.800 0.010 0.000 2.432 78 G HA2 -0.055 3.905 3.960 0.000 0.000 0.219 78 G HA3 -0.055 3.905 3.960 0.000 0.000 0.219 78 G C 1.247 176.150 174.900 0.006 0.000 1.135 78 G CA 1.042 46.149 45.100 0.012 0.000 0.767 78 G HN 0.442 nan 8.290 nan 0.000 0.550 79 L N -0.143 121.076 121.223 -0.006 0.000 2.808 79 L HA 0.329 4.669 4.340 0.000 0.000 0.246 79 L C 1.656 178.515 176.870 -0.018 0.000 1.153 79 L CA 0.180 55.011 54.840 -0.015 0.000 0.956 79 L CB 0.367 42.407 42.059 -0.033 0.000 1.270 79 L HN 0.280 nan 8.230 nan 0.000 0.528 80 G N 1.509 110.300 108.800 -0.015 0.000 2.249 80 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 80 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 80 G C 0.180 175.060 174.900 -0.034 0.000 1.036 80 G CA 0.015 45.104 45.100 -0.018 0.000 0.824 80 G HN 0.255 nan 8.290 nan 0.000 0.504 81 L N 0.253 121.450 121.223 -0.044 0.000 2.452 81 L HA 0.460 4.800 4.340 0.000 0.000 0.267 81 L C 1.349 178.175 176.870 -0.073 0.000 1.188 81 L CA 0.003 54.803 54.840 -0.067 0.000 0.821 81 L CB 1.162 43.170 42.059 -0.084 0.000 1.102 81 L HN 0.288 nan 8.230 nan 0.000 0.470 82 S N 1.326 116.970 115.700 -0.093 0.000 2.528 82 S HA 0.104 4.574 4.470 0.000 0.000 0.277 82 S C 0.775 175.301 174.600 -0.123 0.000 1.297 82 S CA -0.763 57.370 58.200 -0.112 0.000 1.052 82 S CB 0.738 63.859 63.200 -0.132 0.000 0.917 82 S HN 0.538 nan 8.310 nan 0.000 0.492 83 L N 4.922 126.080 121.223 -0.107 0.000 2.012 83 L HA -0.026 4.314 4.340 0.000 0.000 0.210 83 L C 1.665 178.452 176.870 -0.139 0.000 1.073 83 L CA 2.152 56.932 54.840 -0.101 0.000 0.748 83 L CB -0.737 41.292 42.059 -0.051 0.000 0.891 83 L HN 0.671 nan 8.230 nan 0.000 0.431 84 D N -0.923 119.394 120.400 -0.138 0.000 2.144 84 D HA -0.146 4.494 4.640 0.000 0.000 0.199 84 D C 2.113 178.329 176.300 -0.140 0.000 0.984 84 D CA 1.721 55.639 54.000 -0.137 0.000 0.834 84 D CB -0.288 40.427 40.800 -0.143 0.000 0.955 84 D HN 0.409 nan 8.370 nan 0.000 0.465 85 T N 0.509 114.981 114.554 -0.137 0.000 2.777 85 T HA -0.098 4.252 4.350 0.000 0.000 0.266 85 T C 2.017 176.634 174.700 -0.139 0.000 1.040 85 T CA 1.385 63.423 62.100 -0.103 0.000 1.141 85 T CB -0.291 68.523 68.868 -0.091 0.000 0.868 85 T HN 0.187 nan 8.240 nan 0.000 0.444 86 A N 1.549 124.222 122.820 -0.246 0.000 1.892 86 A HA -0.074 4.246 4.320 0.000 0.000 0.218 86 A C 2.301 179.416 177.584 -0.781 0.000 1.188 86 A CA 1.437 53.173 52.037 -0.501 0.000 0.631 86 A CB -0.973 17.709 19.000 -0.529 0.000 0.822 86 A HN 0.491 nan 8.150 nan 0.000 0.447 87 L N -0.618 120.307 121.223 -0.498 0.000 2.083 87 L HA -0.156 4.184 4.340 0.000 0.000 0.209 87 L C 2.499 179.310 176.870 -0.099 0.000 1.083 87 L CA 1.032 55.689 54.840 -0.304 0.000 0.752 87 L CB -0.605 41.398 42.059 -0.094 0.000 0.899 87 L HN 0.259 nan 8.230 nan 0.000 0.433 88 V N -1.043 118.829 119.914 -0.070 0.000 2.358 88 V HA -0.318 3.802 4.120 0.000 0.000 0.246 88 V C 2.219 178.363 176.094 0.083 0.000 1.047 88 V CA 1.688 64.007 62.300 0.032 0.000 1.035 88 V CB -0.632 31.209 31.823 0.030 0.000 0.658 88 V HN 0.385 nan 8.190 nan 0.000 0.452 89 Y N 0.243 120.497 120.300 -0.077 0.000 2.128 89 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 89 Y C 2.292 178.192 175.900 0.000 0.000 1.154 89 Y CA 1.868 59.940 58.100 -0.047 0.000 1.149 89 Y CB -0.292 38.137 38.460 -0.052 0.000 0.976 89 Y HN 0.211 nan 8.280 nan 0.000 0.505 90 F N 0.478 120.474 119.950 0.078 0.000 2.126 90 F HA -0.195 4.332 4.527 0.000 0.000 0.299 90 F C 2.366 178.092 175.800 -0.123 0.000 1.096 90 F CA 1.516 59.491 58.000 -0.041 0.000 1.255 90 F CB -1.514 37.619 39.000 0.221 0.000 0.997 90 F HN 0.186 nan 8.300 nan 0.000 0.479 91 D N 0.256 120.757 120.400 0.168 0.000 2.123 91 D HA -0.161 4.479 4.640 0.000 0.000 0.196 91 D C 2.332 178.593 176.300 -0.066 0.000 0.992 91 D CA 1.013 55.068 54.000 0.091 0.000 0.833 91 D CB -0.160 40.730 40.800 0.150 0.000 0.954 91 D HN 0.198 nan 8.370 nan 0.000 0.455 92 L N -0.130 120.992 121.223 -0.168 0.000 2.046 92 L HA -0.129 4.211 4.340 0.000 0.000 0.208 92 L C 2.687 179.295 176.870 -0.437 0.000 1.077 92 L CA 0.856 55.473 54.840 -0.372 0.000 0.747 92 L CB -0.415 41.371 42.059 -0.454 0.000 0.896 92 L HN 0.041 nan 8.230 nan 0.000 0.432 93 R N 0.309 120.489 120.500 -0.533 0.000 2.081 93 R HA -0.118 4.222 4.340 0.000 0.000 0.235 93 R C 2.293 178.418 176.300 -0.292 0.000 1.131 93 R CA 1.243 56.994 56.100 -0.582 0.000 0.960 93 R CB -0.633 28.934 30.300 -1.222 0.000 0.856 93 R HN 0.412 nan 8.270 nan 0.000 0.436 94 R N 0.774 121.170 120.500 -0.173 0.000 2.127 94 R HA -0.101 4.239 4.340 0.000 0.000 0.238 94 R C 2.022 178.284 176.300 -0.064 0.000 1.134 94 R CA 1.329 57.422 56.100 -0.012 0.000 0.975 94 R CB -0.133 30.204 30.300 0.062 0.000 0.865 94 R HN 0.223 nan 8.270 nan 0.000 0.447 95 K N -0.925 119.389 120.400 -0.143 0.000 2.432 95 K HA 0.037 4.357 4.320 0.000 0.000 0.196 95 K C 0.954 177.439 176.600 -0.192 0.000 1.038 95 K CA 0.658 56.841 56.287 -0.174 0.000 0.986 95 K CB 0.578 32.925 32.500 -0.256 0.000 0.782 95 K HN 0.415 nan 8.250 nan 0.000 0.485 96 G N 1.343 110.030 108.800 -0.188 0.000 2.179 96 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 96 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 96 G C -0.160 174.622 174.900 -0.197 0.000 0.990 96 G CA -0.524 44.485 45.100 -0.151 0.000 0.646 96 G HN 0.011 nan 8.290 nan 0.000 0.517 97 R N 0.281 120.579 120.500 -0.336 0.000 2.560 97 R HA 0.592 4.933 4.340 0.000 0.000 0.270 97 R C 0.102 176.240 176.300 -0.269 0.000 1.074 97 R CA -0.211 55.650 56.100 -0.398 0.000 1.140 97 R CB 0.428 30.216 30.300 -0.853 0.000 1.073 97 R HN 0.302 nan 8.270 nan 0.000 0.527 98 K N 1.983 122.306 120.400 -0.129 0.000 2.624 98 K HA 0.311 4.631 4.320 0.000 0.000 0.200 98 K C -2.378 174.283 176.600 0.101 0.000 1.036 98 K CA -1.409 54.884 56.287 0.010 0.000 1.029 98 K CB 1.521 34.035 32.500 0.024 0.000 1.317 98 K HN 0.308 nan 8.250 nan 0.000 0.555 99 P HA 0.276 nan 4.420 nan 0.000 0.278 99 P C -0.636 176.897 177.300 0.388 0.000 1.258 99 P CA -0.639 62.574 63.100 0.187 0.000 0.811 99 P CB 0.724 32.465 31.700 0.069 0.000 1.063 100 L N -2.094 119.327 121.223 0.330 0.000 2.283 100 L HA 0.711 5.051 4.340 0.000 0.000 0.259 100 L C -0.449 176.561 176.870 0.233 0.000 1.027 100 L CA -1.617 53.411 54.840 0.315 0.000 0.828 100 L CB 1.132 43.320 42.059 0.215 0.000 1.380 100 L HN -0.048 nan 8.230 nan 0.000 0.425 101 V N 1.100 121.112 119.914 0.163 0.000 2.655 101 V HA 0.333 4.453 4.120 0.000 0.000 0.300 101 V C 1.126 177.286 176.094 0.109 0.000 1.044 101 V CA 0.514 62.880 62.300 0.110 0.000 1.095 101 V CB 0.788 32.642 31.823 0.051 0.000 0.952 101 V HN 0.930 nan 8.190 nan 0.000 0.485 102 G N 2.968 111.836 108.800 0.113 0.000 2.547 102 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 102 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 102 G C 0.948 175.914 174.900 0.110 0.000 1.211 102 G CA -0.378 44.795 45.100 0.123 0.000 0.950 102 G HN 0.503 nan 8.290 nan 0.000 0.504 103 V N 0.165 120.154 119.914 0.124 0.000 2.307 103 V HA -0.034 4.086 4.120 0.000 0.000 0.245 103 V C 1.765 177.921 176.094 0.102 0.000 1.045 103 V CA 1.299 63.660 62.300 0.102 0.000 1.024 103 V CB -0.548 31.336 31.823 0.101 0.000 0.651 103 V HN 0.460 nan 8.190 nan 0.000 0.449 104 R N 0.628 121.212 120.500 0.140 0.000 2.438 104 R HA 0.246 4.586 4.340 0.000 0.000 0.287 104 R C 0.565 176.925 176.300 0.100 0.000 1.077 104 R CA -0.371 55.816 56.100 0.145 0.000 1.034 104 R CB 0.388 30.837 30.300 0.248 0.000 0.993 104 R HN 0.300 nan 8.270 nan 0.000 0.459 105 R N 1.287 121.827 120.500 0.066 0.000 2.583 105 R HA -0.070 4.270 4.340 0.000 0.000 0.274 105 R C 0.501 176.798 176.300 -0.006 0.000 0.998 105 R CA 1.523 57.639 56.100 0.026 0.000 1.081 105 R CB 0.116 30.426 30.300 0.017 0.000 0.940 105 R HN 0.914 nan 8.270 nan 0.000 0.413 106 G N 2.543 111.328 108.800 -0.024 0.000 2.143 106 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 106 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 106 G C -0.058 174.808 174.900 -0.058 0.000 0.991 106 G CA 0.501 45.563 45.100 -0.064 0.000 0.689 106 G HN 0.895 nan 8.290 nan 0.000 0.522 107 T N -1.857 112.703 114.554 0.010 0.000 2.924 107 T HA 0.823 5.173 4.350 0.000 0.000 0.291 107 T C -0.244 174.519 174.700 0.106 0.000 1.045 107 T CA -0.988 61.150 62.100 0.064 0.000 1.015 107 T CB 2.792 71.756 68.868 0.160 0.000 1.103 107 T HN 0.605 nan 8.240 nan 0.000 0.496 108 L N 1.474 122.787 121.223 0.150 0.000 2.354 108 L HA 0.848 5.188 4.340 0.000 0.000 0.264 108 L C -0.454 176.529 176.870 0.188 0.000 1.008 108 L CA -1.469 53.484 54.840 0.189 0.000 0.819 108 L CB 2.354 44.553 42.059 0.232 0.000 1.339 108 L HN 0.788 nan 8.230 nan 0.000 0.420 109 V N -0.654 119.360 119.914 0.168 0.000 2.914 109 V HA 0.760 4.880 4.120 0.000 0.000 0.314 109 V C -1.352 174.850 176.094 0.179 0.000 1.084 109 V CA -0.751 61.595 62.300 0.077 0.000 0.963 109 V CB 1.718 33.504 31.823 -0.062 0.000 1.025 109 V HN 0.748 nan 8.190 nan 0.000 0.432 110 Y N -0.707 119.618 120.300 0.043 0.000 2.592 110 Y HA 0.812 5.362 4.550 0.000 0.000 0.334 110 Y C -1.014 174.953 175.900 0.111 0.000 1.136 110 Y CA -1.095 57.038 58.100 0.054 0.000 1.042 110 Y CB 1.753 40.222 38.460 0.015 0.000 1.325 110 Y HN 0.878 nan 8.280 nan 0.000 0.457 111 E N 1.920 122.268 120.200 0.248 0.000 2.176 111 E HA 0.455 4.805 4.350 0.000 0.000 0.267 111 E C -2.034 174.775 176.600 0.347 0.000 0.893 111 E CA -0.798 55.717 56.400 0.192 0.000 0.761 111 E CB 1.138 30.885 29.700 0.078 0.000 1.133 111 E HN 0.824 nan 8.360 nan 0.000 0.409 112 H N 2.185 121.420 119.070 0.276 0.000 2.856 112 H HA 0.398 4.954 4.556 0.000 0.000 0.355 112 H C 0.182 175.632 175.328 0.204 0.000 1.079 112 H CA 0.457 56.648 56.048 0.238 0.000 1.240 112 H CB 1.857 31.779 29.762 0.268 0.000 1.701 112 H HN 0.691 nan 8.280 nan 0.000 0.527 113 G N 2.550 111.096 108.800 -0.425 0.000 2.258 113 G HA2 -0.078 3.882 3.960 0.000 0.000 0.274 113 G HA3 -0.078 3.882 3.960 0.000 0.000 0.274 113 G C 1.156 176.011 174.900 -0.074 0.000 1.021 113 G CA 1.154 46.094 45.100 -0.266 0.000 0.798 113 G HN 1.903 nan 8.290 nan 0.000 0.507 114 G N -1.925 106.849 108.800 -0.043 0.000 2.148 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 114 G C 0.311 175.194 174.900 -0.028 0.000 0.981 114 G CA 1.124 46.209 45.100 -0.026 0.000 0.670 114 G HN 1.132 nan 8.290 nan 0.000 0.528 115 R N -0.910 119.582 120.500 -0.013 0.000 2.670 115 R HA 0.646 4.986 4.340 0.000 0.000 0.289 115 R C -0.481 175.696 176.300 -0.204 0.000 0.965 115 R CA -0.872 55.148 56.100 -0.133 0.000 0.899 115 R CB 2.528 32.707 30.300 -0.201 0.000 1.173 115 R HN 0.068 nan 8.270 nan 0.000 0.456 116 V N 3.315 123.039 119.914 -0.317 0.000 2.394 116 V HA 0.329 4.449 4.120 0.000 0.000 0.282 116 V C -0.940 174.798 176.094 -0.593 0.000 1.031 116 V CA -0.593 61.504 62.300 -0.338 0.000 0.881 116 V CB 0.842 32.518 31.823 -0.246 0.000 0.982 116 V HN 0.576 nan 8.190 nan 0.000 0.451 117 Y N 2.526 122.518 120.300 -0.513 0.000 2.352 117 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 117 Y C 0.302 175.959 175.900 -0.405 0.000 0.992 117 Y CA -0.564 57.229 58.100 -0.512 0.000 1.100 117 Y CB 1.671 39.553 38.460 -0.964 0.000 1.192 117 Y HN 0.633 nan 8.280 nan 0.000 0.458 118 E N 2.658 122.865 120.200 0.011 0.000 2.145 118 E HA 0.589 4.939 4.350 0.000 0.000 0.270 118 E C -1.827 175.003 176.600 0.382 0.000 0.906 118 E CA -0.674 55.827 56.400 0.169 0.000 0.761 118 E CB 1.192 31.071 29.700 0.299 0.000 1.116 118 E HN 0.462 nan 8.360 nan 0.000 0.408 119 V N 5.895 126.002 119.914 0.322 0.000 2.357 119 V HA 0.243 4.364 4.120 0.000 0.000 0.284 119 V C -0.388 175.783 176.094 0.129 0.000 1.018 119 V CA -0.837 61.637 62.300 0.290 0.000 0.841 119 V CB 1.134 33.132 31.823 0.291 0.000 0.991 119 V HN 0.636 nan 8.190 nan 0.000 0.437 120 L N 7.285 128.434 121.223 -0.122 0.000 2.281 120 L HA 0.508 4.848 4.340 0.000 0.000 0.285 120 L C -0.148 176.566 176.870 -0.260 0.000 1.074 120 L CA 0.367 54.928 54.840 -0.466 0.000 0.817 120 L CB 1.356 42.578 42.059 -1.395 0.000 1.168 120 L HN 0.439 nan 8.230 nan 0.000 0.434 121 V N 7.157 126.965 119.914 -0.177 0.000 2.385 121 V HA 0.351 4.471 4.120 0.000 0.000 0.269 121 V C 0.290 176.292 176.094 -0.153 0.000 1.043 121 V CA -0.358 61.865 62.300 -0.129 0.000 0.906 121 V CB 0.852 32.620 31.823 -0.092 0.000 0.995 121 V HN 0.614 nan 8.190 nan 0.000 0.467 122 L N 4.024 125.169 121.223 -0.130 0.000 2.342 122 L HA 0.674 5.014 4.340 0.000 0.000 0.271 122 L C -0.035 176.788 176.870 -0.078 0.000 1.008 122 L CA -0.274 54.504 54.840 -0.103 0.000 0.818 122 L CB 2.314 44.325 42.059 -0.080 0.000 1.296 122 L HN 0.549 nan 8.230 nan 0.000 0.427 123 S N 0.504 116.174 115.700 -0.049 0.000 2.521 123 S HA 0.235 4.705 4.470 0.000 0.000 0.295 123 S C -0.661 174.012 174.600 0.122 0.000 1.098 123 S CA -0.684 57.509 58.200 -0.012 0.000 0.999 123 S CB 1.965 65.079 63.200 -0.143 0.000 1.034 123 S HN 0.588 nan 8.310 nan 0.000 0.483 124 E N 1.012 121.270 120.200 0.096 0.000 2.452 124 E HA 0.282 4.632 4.350 0.000 0.000 0.261 124 E C 1.138 177.842 176.600 0.174 0.000 0.987 124 E CA 1.088 57.548 56.400 0.099 0.000 0.926 124 E CB 0.034 29.765 29.700 0.052 0.000 0.934 124 E HN 0.990 nan 8.360 nan 0.000 0.452 125 G N 3.657 112.494 108.800 0.062 0.000 2.175 125 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 125 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 125 G C -0.437 174.237 174.900 -0.376 0.000 0.982 125 G CA 0.257 45.288 45.100 -0.115 0.000 0.641 125 G HN 0.553 nan 8.290 nan 0.000 0.527 126 Y N 1.553 121.839 120.300 -0.023 0.000 2.646 126 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 126 Y C -1.909 173.976 175.900 -0.024 0.000 1.004 126 Y CA -1.971 56.115 58.100 -0.023 0.000 1.301 126 Y CB 1.446 39.889 38.460 -0.029 0.000 1.093 126 Y HN 0.043 nan 8.280 nan 0.000 0.530 127 P HA 0.278 nan 4.420 nan 0.000 0.272 127 P C -0.674 176.647 177.300 0.036 0.000 1.230 127 P CA -0.365 62.751 63.100 0.026 0.000 0.788 127 P CB 1.003 32.701 31.700 -0.003 0.000 0.949 128 L N -1.967 119.270 121.223 0.023 0.000 2.327 128 L HA 0.648 4.988 4.340 0.000 0.000 0.258 128 L C -0.629 176.252 176.870 0.019 0.000 1.024 128 L CA -1.391 53.462 54.840 0.021 0.000 0.825 128 L CB 2.023 44.090 42.059 0.014 0.000 1.386 128 L HN 0.081 nan 8.230 nan 0.000 0.417 129 K N 1.269 121.683 120.400 0.024 0.000 2.350 129 K HA 0.250 4.570 4.320 0.000 0.000 0.279 129 K C 0.974 177.593 176.600 0.032 0.000 1.027 129 K CA -0.576 55.726 56.287 0.025 0.000 0.969 129 K CB 1.347 33.863 32.500 0.027 0.000 0.954 129 K HN 0.519 nan 8.250 nan 0.000 0.474 130 I N 2.478 123.065 120.570 0.028 0.000 2.194 130 I HA -0.216 3.954 4.170 0.000 0.000 0.246 130 I C 2.142 178.289 176.117 0.049 0.000 1.093 130 I CA 1.710 63.031 61.300 0.035 0.000 1.355 130 I CB -1.316 36.699 38.000 0.025 0.000 1.046 130 I HN 0.935 nan 8.210 nan 0.000 0.413 131 G N -0.004 108.822 108.800 0.042 0.000 2.450 131 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 131 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 131 G C 1.810 176.750 174.900 0.068 0.000 1.130 131 G CA 0.951 46.080 45.100 0.047 0.000 0.760 131 G HN 0.399 nan 8.290 nan 0.000 0.557 132 S N 0.038 115.781 115.700 0.071 0.000 2.402 132 S HA -0.075 4.395 4.470 0.000 0.000 0.229 132 S C 2.114 176.807 174.600 0.157 0.000 1.021 132 S CA 1.008 59.265 58.200 0.096 0.000 0.974 132 S CB -0.172 63.070 63.200 0.070 0.000 0.800 132 S HN 0.283 nan 8.310 nan 0.000 0.484 133 L N 1.642 122.952 121.223 0.145 0.000 2.072 133 L HA 0.042 4.382 4.340 0.000 0.000 0.205 133 L C 2.116 179.152 176.870 0.276 0.000 1.079 133 L CA 1.407 56.381 54.840 0.224 0.000 0.752 133 L CB -0.597 41.548 42.059 0.144 0.000 0.906 133 L HN 0.096 nan 8.230 nan 0.000 0.436 134 V N -0.093 119.914 119.914 0.155 0.000 2.295 134 V HA -0.285 3.835 4.120 0.000 0.000 0.246 134 V C 2.500 178.641 176.094 0.079 0.000 1.049 134 V CA 2.120 64.480 62.300 0.100 0.000 1.024 134 V CB -0.663 31.194 31.823 0.056 0.000 0.648 134 V HN 0.495 nan 8.190 nan 0.000 0.447 135 E N -1.084 119.173 120.200 0.095 0.000 2.077 135 E HA -0.285 4.065 4.350 0.000 0.000 0.193 135 E C 1.933 178.582 176.600 0.080 0.000 0.989 135 E CA 1.715 58.156 56.400 0.069 0.000 0.800 135 E CB -0.265 29.480 29.700 0.076 0.000 0.746 135 E HN 0.798 nan 8.360 nan 0.000 0.452 136 W N 1.435 122.746 121.300 0.018 0.000 2.355 136 W HA -0.209 4.451 4.660 0.000 0.000 0.309 136 W C 2.616 179.152 176.519 0.027 0.000 1.206 136 W CA 1.799 59.160 57.345 0.026 0.000 1.284 136 W CB -0.582 28.900 29.460 0.035 0.000 1.145 136 W HN -0.077 nan 8.180 nan 0.000 0.502 137 S N 0.582 116.072 115.700 -0.350 0.000 2.359 137 S HA -0.224 4.246 4.470 0.000 0.000 0.224 137 S C 2.094 176.406 174.600 -0.480 0.000 1.035 137 S CA 1.668 59.447 58.200 -0.702 0.000 1.018 137 S CB -0.484 62.597 63.200 -0.198 0.000 0.876 137 S HN 0.377 nan 8.310 nan 0.000 0.448 138 R N -0.021 120.329 120.500 -0.250 0.000 2.091 138 R HA -0.079 4.261 4.340 0.000 0.000 0.238 138 R C 2.571 178.738 176.300 -0.222 0.000 1.136 138 R CA 1.315 57.304 56.100 -0.186 0.000 0.959 138 R CB -1.017 29.222 30.300 -0.101 0.000 0.856 138 R HN 0.580 nan 8.270 nan 0.000 0.437 139 G N 0.532 109.185 108.800 -0.245 0.000 2.402 139 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 139 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 139 G C 1.550 176.274 174.900 -0.294 0.000 1.162 139 G CA 0.767 45.739 45.100 -0.214 0.000 0.777 139 G HN 0.410 nan 8.290 nan 0.000 0.539 140 A N 0.768 123.314 122.820 -0.458 0.000 1.902 140 A HA -0.003 4.317 4.320 0.000 0.000 0.217 140 A C 2.696 180.083 177.584 -0.328 0.000 1.181 140 A CA 2.306 54.104 52.037 -0.399 0.000 0.623 140 A CB -0.650 17.991 19.000 -0.598 0.000 0.818 140 A HN 0.306 nan 8.150 nan 0.000 0.443 141 S N -0.514 115.001 115.700 -0.309 0.000 2.383 141 S HA -0.059 4.411 4.470 0.000 0.000 0.227 141 S C 1.851 176.331 174.600 -0.201 0.000 1.026 141 S CA 1.406 59.474 58.200 -0.220 0.000 0.981 141 S CB -0.265 62.823 63.200 -0.187 0.000 0.818 141 S HN 0.505 nan 8.310 nan 0.000 0.472 142 M N 1.012 120.488 119.600 -0.206 0.000 2.562 142 M HA 0.044 4.524 4.480 0.000 0.000 0.257 142 M C 0.271 176.450 176.300 -0.201 0.000 1.099 142 M CA 0.912 56.111 55.300 -0.168 0.000 1.099 142 M CB -0.572 31.948 32.600 -0.133 0.000 1.427 142 M HN 0.088 nan 8.290 nan 0.000 0.489 143 D N 0.701 120.914 120.400 -0.311 0.000 2.342 143 D HA 0.103 4.743 4.640 0.000 0.000 0.221 143 D C -0.241 175.787 176.300 -0.453 0.000 1.101 143 D CA 0.065 53.800 54.000 -0.441 0.000 0.837 143 D CB -0.250 40.091 40.800 -0.765 0.000 0.938 143 D HN 0.364 nan 8.370 nan 0.000 0.508 144 N N 0.440 118.979 118.700 -0.269 0.000 2.758 144 N HA -0.196 4.544 4.740 0.000 0.000 0.248 144 N C -0.725 174.771 175.510 -0.024 0.000 1.076 144 N CA 0.444 53.411 53.050 -0.139 0.000 0.696 144 N CB -1.525 36.911 38.487 -0.085 0.000 0.979 144 N HN 0.486 nan 8.380 nan 0.000 0.550 145 H N -0.792 118.178 119.070 -0.167 0.000 2.524 145 H HA 0.404 4.960 4.556 0.000 0.000 0.353 145 H C -0.291 174.900 175.328 -0.229 0.000 1.136 145 H CA -1.127 54.801 56.048 -0.201 0.000 1.193 145 H CB 1.309 30.985 29.762 -0.144 0.000 1.558 145 H HN -0.003 nan 8.280 nan 0.000 0.515 146 S N 4.738 120.323 115.700 -0.191 0.000 2.488 146 S HA 0.061 4.531 4.470 0.000 0.000 0.278 146 S C -2.288 172.309 174.600 -0.004 0.000 1.259 146 S CA -0.995 57.113 58.200 -0.153 0.000 1.061 146 S CB 0.338 63.357 63.200 -0.302 0.000 0.910 146 S HN 0.464 nan 8.310 nan 0.000 0.491 147 P HA 0.336 nan 4.420 nan 0.000 0.286 147 P C -0.940 176.579 177.300 0.364 0.000 1.321 147 P CA -0.375 62.747 63.100 0.037 0.000 0.790 147 P CB 0.359 31.836 31.700 -0.372 0.000 0.897 148 I N 4.383 125.276 120.570 0.538 0.000 2.404 148 I HA 0.324 4.494 4.170 0.000 0.000 0.293 148 I C 0.294 176.686 176.117 0.458 0.000 0.992 148 I CA -1.082 60.495 61.300 0.462 0.000 1.149 148 I CB 1.999 40.220 38.000 0.368 0.000 1.315 148 I HN 0.037 nan 8.210 nan 0.000 0.446 149 V N 4.795 124.925 119.914 0.359 0.000 2.427 149 V HA 0.697 4.817 4.120 0.000 0.000 0.286 149 V C 0.383 176.589 176.094 0.187 0.000 1.034 149 V CA -0.695 61.711 62.300 0.177 0.000 0.893 149 V CB 1.604 33.528 31.823 0.168 0.000 0.982 149 V HN 0.880 nan 8.190 nan 0.000 0.452 150 A N 6.277 129.131 122.820 0.056 0.000 2.285 150 A HA 0.806 5.126 4.320 0.000 0.000 0.310 150 A C -0.661 176.841 177.584 -0.137 0.000 1.266 150 A CA -0.400 51.568 52.037 -0.115 0.000 0.832 150 A CB 0.234 19.165 19.000 -0.115 0.000 1.163 150 A HN 0.773 nan 8.150 nan 0.000 0.499 151 I N 2.901 123.393 120.570 -0.130 0.000 2.336 151 I HA 0.327 4.497 4.170 0.000 0.000 0.292 151 I C -0.519 175.528 176.117 -0.117 0.000 0.991 151 I CA -0.584 60.674 61.300 -0.071 0.000 1.227 151 I CB 1.870 39.887 38.000 0.029 0.000 1.366 151 I HN 0.312 nan 8.210 nan 0.000 0.466 152 V N 5.732 125.588 119.914 -0.096 0.000 2.347 152 V HA 0.205 4.325 4.120 0.000 0.000 0.280 152 V C 0.058 176.126 176.094 -0.043 0.000 1.021 152 V CA -0.784 61.462 62.300 -0.089 0.000 0.847 152 V CB 1.294 33.059 31.823 -0.096 0.000 0.990 152 V HN 0.767 nan 8.190 nan 0.000 0.444 153 D N 5.416 125.797 120.400 -0.032 0.000 2.414 153 D HA 0.040 4.680 4.640 0.000 0.000 0.251 153 D C 1.239 177.539 176.300 -0.001 0.000 1.252 153 D CA -0.666 53.330 54.000 -0.008 0.000 0.999 153 D CB 0.754 41.552 40.800 -0.005 0.000 1.093 153 D HN 0.558 nan 8.370 nan 0.000 0.515 154 R N -1.319 119.188 120.500 0.011 0.000 2.339 154 R HA -0.035 4.305 4.340 0.000 0.000 0.199 154 R C 0.865 177.168 176.300 0.005 0.000 1.018 154 R CA 1.214 57.326 56.100 0.019 0.000 1.036 154 R CB -0.720 29.592 30.300 0.021 0.000 0.899 154 R HN 0.548 nan 8.270 nan 0.000 0.473 155 T N -5.332 109.218 114.554 -0.006 0.000 2.975 155 T HA 0.323 4.673 4.350 0.000 0.000 0.257 155 T C 1.244 175.930 174.700 -0.022 0.000 1.003 155 T CA 0.246 62.338 62.100 -0.014 0.000 0.932 155 T CB 0.976 69.835 68.868 -0.015 0.000 1.087 155 T HN 0.351 nan 8.240 nan 0.000 0.512 156 G N 1.540 110.325 108.800 -0.024 0.000 2.179 156 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 156 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 156 G C -0.114 174.765 174.900 -0.036 0.000 0.990 156 G CA -0.205 44.876 45.100 -0.031 0.000 0.646 156 G HN 0.601 nan 8.290 nan 0.000 0.517 157 L N 1.388 122.589 121.223 -0.036 0.000 2.477 157 L HA 0.421 4.761 4.340 0.000 0.000 0.272 157 L C 0.838 177.661 176.870 -0.078 0.000 1.157 157 L CA -0.030 54.784 54.840 -0.043 0.000 0.889 157 L CB 0.573 42.614 42.059 -0.030 0.000 1.158 157 L HN 0.117 nan 8.230 nan 0.000 0.473 158 I N 2.928 123.429 120.570 -0.114 0.000 2.359 158 I HA 0.337 4.507 4.170 0.000 0.000 0.294 158 I C -0.042 175.903 176.117 -0.288 0.000 0.987 158 I CA -0.168 60.989 61.300 -0.238 0.000 1.225 158 I CB 1.699 39.515 38.000 -0.307 0.000 1.366 158 I HN 0.532 nan 8.210 nan 0.000 0.466 159 T N 4.756 119.102 114.554 -0.347 0.000 2.848 159 T HA 0.532 4.882 4.350 0.000 0.000 0.285 159 T C -1.014 173.422 174.700 -0.439 0.000 0.995 159 T CA -0.594 61.318 62.100 -0.313 0.000 0.970 159 T CB 1.012 69.800 68.868 -0.133 0.000 0.976 159 T HN 0.156 nan 8.240 nan 0.000 0.441 160 Y N 1.392 121.510 120.300 -0.303 0.000 2.409 160 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 160 Y C -0.621 174.987 175.900 -0.486 0.000 1.033 160 Y CA -0.937 57.024 58.100 -0.233 0.000 1.094 160 Y CB 1.391 39.776 38.460 -0.125 0.000 1.210 160 Y HN 0.593 nan 8.280 nan 0.000 0.456 161 Y N -0.100 120.337 120.300 0.229 0.000 2.524 161 Y HA 0.324 4.874 4.550 0.000 0.000 0.347 161 Y C -0.410 175.608 175.900 0.196 0.000 1.005 161 Y CA -1.486 56.717 58.100 0.172 0.000 1.025 161 Y CB 1.959 40.495 38.460 0.126 0.000 1.275 161 Y HN 0.518 nan 8.280 nan 0.000 0.460 162 E N 1.573 121.969 120.200 0.328 0.000 2.283 162 E HA 0.724 5.074 4.350 0.000 0.000 0.278 162 E C -1.222 175.530 176.600 0.253 0.000 1.027 162 E CA -0.555 56.008 56.400 0.270 0.000 0.843 162 E CB 0.785 30.607 29.700 0.203 0.000 1.062 162 E HN 0.688 nan 8.360 nan 0.000 0.401 163 A N 5.571 128.539 122.820 0.246 0.000 2.466 163 A HA 0.451 4.771 4.320 0.000 0.000 0.291 163 A C -0.862 176.793 177.584 0.118 0.000 1.234 163 A CA -0.701 51.455 52.037 0.199 0.000 0.752 163 A CB 0.716 19.880 19.000 0.275 0.000 1.153 163 A HN 0.673 nan 8.150 nan 0.000 0.458 164 R N 1.548 122.087 120.500 0.065 0.000 2.387 164 R HA 0.646 4.986 4.340 0.000 0.000 0.314 164 R C -0.170 176.129 176.300 -0.002 0.000 0.958 164 R CA -0.393 55.712 56.100 0.008 0.000 0.846 164 R CB 2.189 32.496 30.300 0.011 0.000 1.147 164 R HN 0.746 nan 8.270 nan 0.000 0.447 165 A N 3.176 125.976 122.820 -0.034 0.000 2.289 165 A HA 0.557 4.877 4.320 0.000 0.000 0.298 165 A C -0.024 177.544 177.584 -0.028 0.000 1.208 165 A CA -0.523 51.500 52.037 -0.024 0.000 0.845 165 A CB 0.584 19.561 19.000 -0.038 0.000 1.125 165 A HN 0.552 nan 8.150 nan 0.000 0.517 166 V N 0.650 120.555 119.914 -0.014 0.000 3.078 166 V HA 0.738 4.858 4.120 0.000 0.000 0.311 166 V C 0.643 176.731 176.094 -0.010 0.000 1.138 166 V CA -0.808 61.483 62.300 -0.015 0.000 1.007 166 V CB 1.768 33.586 31.823 -0.009 0.000 1.045 166 V HN 0.893 nan 8.190 nan 0.000 0.432 167 R N 1.699 122.192 120.500 -0.012 0.000 2.200 167 R HA 0.326 4.666 4.340 0.000 0.000 0.208 167 R C 0.760 177.057 176.300 -0.005 0.000 1.033 167 R CA 1.453 57.548 56.100 -0.008 0.000 1.000 167 R CB -0.254 30.039 30.300 -0.010 0.000 0.906 167 R HN 1.069 nan 8.270 nan 0.000 0.462 168 S N -0.166 115.531 115.700 -0.004 0.000 2.541 168 S HA 0.444 4.914 4.470 0.000 0.000 0.280 168 S C -0.469 174.131 174.600 0.000 0.000 1.112 168 S CA -1.034 57.165 58.200 -0.002 0.000 0.925 168 S CB 0.669 63.867 63.200 -0.002 0.000 1.067 168 S HN 0.090 nan 8.310 nan 0.000 0.479 169 I N 4.638 125.210 120.570 0.003 0.000 2.775 169 I HA 0.150 4.320 4.170 0.000 0.000 0.290 169 I C 0.668 176.788 176.117 0.005 0.000 1.203 169 I CA 1.187 62.490 61.300 0.005 0.000 1.433 169 I CB -0.584 37.420 38.000 0.006 0.000 1.354 169 I HN 0.938 nan 8.210 nan 0.000 0.579 170 Q N 0.000 119.805 119.800 0.008 0.000 2.315 170 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 170 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 170 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 170 Q HN 0.000 nan 8.270 nan 0.000 0.481