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 1yhh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLASAVQCF SRYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 2 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 2 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 3 K N 0.201 120.573 120.400 -0.047 0.000 2.062 3 K HA 0.064 4.387 4.320 0.005 0.000 0.205 3 K C 1.948 178.535 176.600 -0.023 0.000 1.051 3 K CA 1.622 57.887 56.287 -0.036 0.000 0.941 3 K CB -1.170 31.306 32.500 -0.040 0.000 0.719 3 K HN 0.757 nan 8.250 nan 0.000 0.440 4 G N 0.965 109.758 108.800 -0.012 0.000 2.471 4 G HA2 -0.261 3.702 3.960 0.005 0.000 0.219 4 G HA3 -0.261 3.702 3.960 0.005 0.000 0.219 4 G C 1.253 176.251 174.900 0.163 0.000 1.125 4 G CA 0.590 45.721 45.100 0.050 0.000 0.775 4 G HN 0.505 nan 8.290 nan 0.000 0.548 5 E N 0.601 120.853 120.200 0.086 0.000 2.204 5 E HA -0.134 4.219 4.350 0.005 0.000 0.195 5 E C 2.072 178.775 176.600 0.172 0.000 0.990 5 E CA 0.799 57.272 56.400 0.122 0.000 0.821 5 E CB -0.086 29.611 29.700 -0.005 0.000 0.750 5 E HN 0.612 nan 8.360 nan 0.000 0.477 6 E N 0.104 120.350 120.200 0.076 0.000 2.333 6 E HA -0.139 4.214 4.350 0.005 0.000 0.198 6 E C 1.807 178.406 176.600 -0.002 0.000 1.007 6 E CA 0.495 56.913 56.400 0.029 0.000 0.845 6 E CB 0.036 29.727 29.700 -0.015 0.000 0.766 6 E HN 0.368 nan 8.360 nan 0.000 0.507 7 L N -0.524 120.683 121.223 -0.026 0.000 2.554 7 L HA 0.044 4.387 4.340 0.005 0.000 0.226 7 L C 0.858 177.539 176.870 -0.315 0.000 1.137 7 L CA 0.289 54.965 54.840 -0.273 0.000 0.863 7 L CB 0.148 41.857 42.059 -0.584 0.000 0.985 7 L HN 0.087 nan 8.230 nan 0.000 0.451 8 F N -1.374 118.610 119.950 0.056 0.000 2.683 8 F HA 0.061 4.591 4.527 0.005 0.000 0.306 8 F C 2.202 178.061 175.800 0.098 0.000 1.102 8 F CA 0.091 58.165 58.000 0.125 0.000 1.244 8 F CB -0.144 38.908 39.000 0.088 0.000 1.029 8 F HN -0.011 nan 8.300 nan 0.000 0.545 9 T N -2.619 112.038 114.554 0.171 0.000 3.007 9 T HA 0.205 4.558 4.350 0.005 0.000 0.270 9 T C 1.198 175.955 174.700 0.094 0.000 1.107 9 T CA 0.869 63.031 62.100 0.104 0.000 1.118 9 T CB -0.213 68.688 68.868 0.055 0.000 0.889 9 T HN 0.213 nan 8.240 nan 0.000 0.506 10 G N 0.314 109.180 108.800 0.111 0.000 3.251 10 G HA2 0.560 4.523 3.960 0.005 0.000 0.248 10 G HA3 0.560 4.523 3.960 0.005 0.000 0.248 10 G C -1.180 173.805 174.900 0.143 0.000 1.320 10 G CA -0.777 44.388 45.100 0.109 0.000 0.982 10 G HN 0.196 nan 8.290 nan 0.000 0.575 11 V N 0.515 120.494 119.914 0.108 0.000 2.470 11 V HA 0.341 4.464 4.120 0.005 0.000 0.276 11 V C -0.069 176.072 176.094 0.078 0.000 1.040 11 V CA -0.267 62.083 62.300 0.084 0.000 1.008 11 V CB 0.897 32.746 31.823 0.045 0.000 0.990 11 V HN 0.368 nan 8.190 nan 0.000 0.477 12 V N 8.057 128.032 119.914 0.101 0.000 2.417 12 V HA 0.373 4.496 4.120 0.005 0.000 0.291 12 V C -2.323 173.791 176.094 0.034 0.000 1.024 12 V CA -2.028 60.352 62.300 0.134 0.000 0.861 12 V CB 1.857 33.877 31.823 0.328 0.000 0.985 12 V HN 0.727 nan 8.190 nan 0.000 0.436 13 P HA 0.401 nan 4.420 nan 0.000 0.275 13 P C -0.787 176.497 177.300 -0.027 0.000 1.227 13 P CA 0.003 63.087 63.100 -0.026 0.000 0.781 13 P CB 0.646 32.340 31.700 -0.010 0.000 0.906 14 I N 2.740 123.276 120.570 -0.058 0.000 2.509 14 I HA 0.430 4.603 4.170 0.005 0.000 0.293 14 I C -0.360 175.732 176.117 -0.041 0.000 1.020 14 I CA -0.740 60.539 61.300 -0.034 0.000 1.088 14 I CB 1.624 39.608 38.000 -0.025 0.000 1.267 14 I HN 0.032 nan 8.210 nan 0.000 0.430 15 L N 6.131 127.343 121.223 -0.019 0.000 2.385 15 L HA 0.674 5.017 4.340 0.005 0.000 0.273 15 L C -1.060 175.833 176.870 0.038 0.000 0.990 15 L CA -0.889 53.950 54.840 -0.002 0.000 0.821 15 L CB 2.280 44.335 42.059 -0.005 0.000 1.279 15 L HN 0.260 nan 8.230 nan 0.000 0.412 16 V N 2.307 122.271 119.914 0.082 0.000 2.588 16 V HA 0.525 4.648 4.120 0.005 0.000 0.304 16 V C -0.671 175.511 176.094 0.146 0.000 1.042 16 V CA -0.657 61.735 62.300 0.152 0.000 0.877 16 V CB 2.172 34.189 31.823 0.324 0.000 0.996 16 V HN 0.614 nan 8.190 nan 0.000 0.425 17 E N 4.303 124.567 120.200 0.106 0.000 2.241 17 E HA 0.552 4.905 4.350 0.005 0.000 0.263 17 E C -1.334 175.299 176.600 0.055 0.000 0.882 17 E CA -0.404 56.045 56.400 0.082 0.000 0.769 17 E CB 3.063 32.791 29.700 0.048 0.000 1.185 17 E HN 0.637 nan 8.360 nan 0.000 0.415 18 L N 2.163 123.413 121.223 0.046 0.000 2.381 18 L HA 0.562 4.905 4.340 0.005 0.000 0.268 18 L C -1.254 175.554 176.870 -0.103 0.000 0.997 18 L CA -0.574 54.252 54.840 -0.023 0.000 0.818 18 L CB 1.744 43.796 42.059 -0.011 0.000 1.310 18 L HN 0.188 nan 8.230 nan 0.000 0.416 19 D N 3.160 123.452 120.400 -0.180 0.000 2.502 19 D HA 0.679 5.322 4.640 0.005 0.000 0.249 19 D C -0.497 175.532 176.300 -0.452 0.000 1.092 19 D CA 0.011 53.851 54.000 -0.267 0.000 0.839 19 D CB 2.201 42.906 40.800 -0.158 0.000 1.264 19 D HN 0.757 nan 8.370 nan 0.000 0.511 20 G N 0.632 108.925 108.800 -0.845 0.000 2.574 20 G HA2 0.523 4.486 3.960 0.005 0.000 0.299 20 G HA3 0.523 4.486 3.960 0.005 0.000 0.299 20 G C -1.473 172.978 174.900 -0.749 0.000 1.298 20 G CA -0.501 43.938 45.100 -1.100 0.000 0.952 20 G HN 0.281 nan 8.290 nan 0.000 0.477 21 D N 0.412 120.617 120.400 -0.324 0.000 2.478 21 D HA 0.336 4.979 4.640 0.005 0.000 0.240 21 D C -1.283 175.073 176.300 0.093 0.000 1.364 21 D CA -0.206 53.769 54.000 -0.041 0.000 0.987 21 D CB 1.834 42.606 40.800 -0.046 0.000 1.328 21 D HN 0.163 nan 8.370 nan 0.000 0.584 22 V N 4.507 124.554 119.914 0.222 0.000 2.350 22 V HA 0.295 4.418 4.120 0.005 0.000 0.285 22 V C 0.354 176.569 176.094 0.202 0.000 1.014 22 V CA -0.740 61.670 62.300 0.184 0.000 0.831 22 V CB 1.057 32.904 31.823 0.040 0.000 1.000 22 V HN 0.645 nan 8.190 nan 0.000 0.433 23 N N 4.243 123.065 118.700 0.204 0.000 2.721 23 N HA -0.219 4.524 4.740 0.005 0.000 0.249 23 N C 1.173 176.672 175.510 -0.018 0.000 1.072 23 N CA 1.808 54.948 53.050 0.150 0.000 0.710 23 N CB -1.034 37.586 38.487 0.221 0.000 0.993 23 N HN 1.399 nan 8.380 nan 0.000 0.547 24 G N -1.916 106.873 108.800 -0.018 0.000 2.225 24 G HA2 -0.328 3.635 3.960 0.005 0.000 0.254 24 G HA3 -0.328 3.635 3.960 0.005 0.000 0.254 24 G C -0.254 174.564 174.900 -0.137 0.000 0.988 24 G CA 0.311 45.347 45.100 -0.106 0.000 0.625 24 G HN 0.642 nan 8.290 nan 0.000 0.527 25 H N 1.850 120.953 119.070 0.055 0.000 3.004 25 H HA 0.322 4.881 4.556 0.005 0.000 0.267 25 H C 0.544 175.971 175.328 0.164 0.000 1.165 25 H CA 0.236 56.326 56.048 0.070 0.000 1.450 25 H CB 0.390 30.164 29.762 0.020 0.000 1.488 25 H HN 0.358 nan 8.280 nan 0.000 0.478 26 K N 3.743 124.265 120.400 0.203 0.000 2.205 26 K HA 0.334 4.657 4.320 0.005 0.000 0.279 26 K C -0.324 176.427 176.600 0.252 0.000 1.027 26 K CA -0.282 56.092 56.287 0.144 0.000 0.932 26 K CB 0.891 33.412 32.500 0.035 0.000 1.032 26 K HN 0.376 nan 8.250 nan 0.000 0.466 27 F N -2.156 117.773 119.950 -0.036 0.000 2.686 27 F HA 0.600 5.131 4.527 0.006 0.000 0.311 27 F C -1.068 174.709 175.800 -0.039 0.000 1.128 27 F CA -1.025 56.948 58.000 -0.045 0.000 0.946 27 F CB 1.440 40.385 39.000 -0.092 0.000 1.336 27 F HN 0.219 nan 8.300 nan 0.000 0.457 28 S N 0.850 116.620 115.700 0.117 0.000 2.541 28 S HA 0.817 5.290 4.470 0.005 0.000 0.280 28 S C -1.488 173.217 174.600 0.174 0.000 1.112 28 S CA -0.724 57.499 58.200 0.039 0.000 0.925 28 S CB 2.090 65.306 63.200 0.026 0.000 1.067 28 S HN 0.641 nan 8.310 nan 0.000 0.479 29 V N 2.141 122.154 119.914 0.165 0.000 2.656 29 V HA 0.632 4.755 4.120 0.005 0.000 0.307 29 V C -0.424 175.814 176.094 0.241 0.000 1.051 29 V CA -0.588 61.874 62.300 0.270 0.000 0.893 29 V CB 2.141 34.165 31.823 0.335 0.000 0.999 29 V HN 0.845 nan 8.190 nan 0.000 0.426 30 S N 2.119 117.979 115.700 0.267 0.000 2.482 30 S HA 0.855 5.328 4.470 0.005 0.000 0.303 30 S C 0.130 174.884 174.600 0.256 0.000 1.091 30 S CA -0.488 57.838 58.200 0.209 0.000 1.057 30 S CB 1.843 65.121 63.200 0.130 0.000 1.031 30 S HN 1.135 nan 8.310 nan 0.000 0.485 31 G N 1.526 110.450 108.800 0.206 0.000 2.591 31 G HA2 0.691 4.654 3.960 0.005 0.000 0.306 31 G HA3 0.691 4.654 3.960 0.005 0.000 0.306 31 G C -1.538 173.308 174.900 -0.090 0.000 1.334 31 G CA -0.608 44.508 45.100 0.028 0.000 0.981 31 G HN 0.578 nan 8.290 nan 0.000 0.491 32 E N -0.277 119.794 120.200 -0.215 0.000 2.314 32 E HA 0.701 5.054 4.350 0.005 0.000 0.272 32 E C -0.019 176.445 176.600 -0.225 0.000 0.884 32 E CA -0.689 55.613 56.400 -0.163 0.000 0.753 32 E CB 2.741 32.374 29.700 -0.111 0.000 1.213 32 E HN 0.927 nan 8.360 nan 0.000 0.432 33 G N 1.530 110.222 108.800 -0.179 0.000 2.356 33 G HA2 0.357 4.320 3.960 0.005 0.000 0.281 33 G HA3 0.357 4.320 3.960 0.005 0.000 0.281 33 G C -1.679 173.115 174.900 -0.177 0.000 1.246 33 G CA -0.655 44.327 45.100 -0.196 0.000 0.889 33 G HN 0.563 nan 8.290 nan 0.000 0.486 34 E N -1.461 118.603 120.200 -0.226 0.000 2.412 34 E HA 0.633 4.986 4.350 0.005 0.000 0.279 34 E C -0.573 175.753 176.600 -0.456 0.000 0.984 34 E CA -0.945 55.295 56.400 -0.266 0.000 0.788 34 E CB 1.915 31.514 29.700 -0.169 0.000 1.277 34 E HN 1.287 nan 8.360 nan 0.000 0.455 35 G N 0.394 108.772 108.800 -0.703 0.000 2.571 35 G HA2 0.480 4.443 3.960 0.005 0.000 0.304 35 G HA3 0.480 4.443 3.960 0.005 0.000 0.304 35 G C -1.627 173.000 174.900 -0.455 0.000 1.314 35 G CA -0.487 43.926 45.100 -1.145 0.000 0.975 35 G HN 0.421 nan 8.290 nan 0.000 0.485 36 D N 1.196 121.531 120.400 -0.110 0.000 2.378 36 D HA 0.454 5.097 4.640 0.005 0.000 0.265 36 D C 1.213 177.679 176.300 0.277 0.000 1.229 36 D CA -0.060 54.049 54.000 0.182 0.000 0.914 36 D CB 1.329 42.273 40.800 0.240 0.000 1.140 36 D HN 0.385 nan 8.370 nan 0.000 0.516 37 A N 2.009 125.087 122.820 0.430 0.000 2.024 37 A HA -0.165 4.158 4.320 0.005 0.000 0.220 37 A C 1.977 179.620 177.584 0.099 0.000 1.164 37 A CA 1.725 53.957 52.037 0.325 0.000 0.643 37 A CB -0.374 18.824 19.000 0.329 0.000 0.806 37 A HN 0.520 nan 8.150 nan 0.000 0.451 38 T N -1.372 113.145 114.554 -0.062 0.000 2.849 38 T HA -0.141 4.212 4.350 0.005 0.000 0.270 38 T C 0.887 175.256 174.700 -0.551 0.000 1.066 38 T CA 1.744 63.614 62.100 -0.383 0.000 1.130 38 T CB -0.373 68.101 68.868 -0.658 0.000 0.864 38 T HN 0.690 nan 8.240 nan 0.000 0.481 39 Y N -0.409 119.976 120.300 0.142 0.000 2.557 39 Y HA 0.477 5.030 4.550 0.005 0.000 0.247 39 Y C 1.642 177.663 175.900 0.201 0.000 1.164 39 Y CA -0.934 57.256 58.100 0.150 0.000 1.218 39 Y CB -0.104 38.450 38.460 0.156 0.000 1.210 39 Y HN 0.181 nan 8.280 nan 0.000 0.529 40 G N 1.480 110.424 108.800 0.239 0.000 2.283 40 G HA2 -0.357 3.606 3.960 0.005 0.000 0.280 40 G HA3 -0.357 3.606 3.960 0.005 0.000 0.280 40 G C 0.179 175.204 174.900 0.209 0.000 1.029 40 G CA 0.562 45.793 45.100 0.219 0.000 0.840 40 G HN 0.379 nan 8.290 nan 0.000 0.505 41 K N -0.591 119.908 120.400 0.165 0.000 2.159 41 K HA 0.789 5.112 4.320 0.005 0.000 0.266 41 K C -0.482 175.989 176.600 -0.216 0.000 0.975 41 K CA -1.038 55.188 56.287 -0.101 0.000 0.865 41 K CB 1.015 33.533 32.500 0.030 0.000 1.087 41 K HN 0.320 nan 8.250 nan 0.000 0.446 42 L N 2.772 123.781 121.223 -0.356 0.000 2.464 42 L HA 0.514 4.857 4.340 0.005 0.000 0.266 42 L C -1.453 175.226 176.870 -0.318 0.000 0.965 42 L CA -0.132 54.509 54.840 -0.332 0.000 0.833 42 L CB 2.325 44.260 42.059 -0.207 0.000 1.296 42 L HN 0.813 nan 8.230 nan 0.000 0.405 43 T N 2.954 117.338 114.554 -0.283 0.000 2.840 43 T HA 0.744 5.098 4.350 0.005 0.000 0.287 43 T C -0.784 173.766 174.700 -0.251 0.000 0.991 43 T CA -0.582 61.376 62.100 -0.237 0.000 0.964 43 T CB 1.222 69.971 68.868 -0.198 0.000 0.954 43 T HN 0.525 nan 8.240 nan 0.000 0.438 44 L N 1.964 123.020 121.223 -0.278 0.000 2.445 44 L HA 0.637 4.980 4.340 0.005 0.000 0.262 44 L C -0.668 175.865 176.870 -0.561 0.000 0.974 44 L CA -0.920 53.640 54.840 -0.467 0.000 0.822 44 L CB 2.815 44.503 42.059 -0.618 0.000 1.339 44 L HN 0.657 nan 8.230 nan 0.000 0.409 45 K N 2.641 122.684 120.400 -0.595 0.000 2.413 45 K HA 0.596 4.920 4.320 0.005 0.000 0.257 45 K C -1.712 174.579 176.600 -0.514 0.000 0.946 45 K CA -0.400 55.635 56.287 -0.419 0.000 0.823 45 K CB 1.090 33.469 32.500 -0.203 0.000 1.109 45 K HN 0.301 nan 8.250 nan 0.000 0.427 46 F N 4.621 124.527 119.950 -0.072 0.000 2.450 46 F HA 0.520 5.050 4.527 0.005 0.000 0.332 46 F C 0.132 175.917 175.800 -0.025 0.000 1.093 46 F CA -0.902 57.087 58.000 -0.019 0.000 1.003 46 F CB 1.361 40.373 39.000 0.021 0.000 1.151 46 F HN 0.225 nan 8.300 nan 0.000 0.474 47 I N 2.298 123.062 120.570 0.324 0.000 2.498 47 I HA 0.241 4.414 4.170 0.005 0.000 0.290 47 I C -1.006 175.367 176.117 0.425 0.000 1.032 47 I CA -0.699 60.783 61.300 0.303 0.000 1.073 47 I CB 1.962 40.059 38.000 0.161 0.000 1.251 47 I HN 0.596 nan 8.210 nan 0.000 0.426 48 C N 5.173 124.773 119.300 0.499 0.000 2.322 48 C HA 0.224 4.687 4.460 0.005 0.000 0.343 48 C C 1.823 176.952 174.990 0.232 0.000 1.190 48 C CA -0.078 59.164 59.018 0.374 0.000 1.704 48 C CB -0.757 27.166 27.740 0.306 0.000 2.293 48 C HN 0.973 nan 8.230 nan 0.000 0.523 49 T N 0.832 115.499 114.554 0.188 0.000 3.088 49 T HA -0.079 4.275 4.350 0.005 0.000 0.259 49 T C 1.234 175.995 174.700 0.102 0.000 1.122 49 T CA 1.377 63.553 62.100 0.127 0.000 1.095 49 T CB -0.376 68.555 68.868 0.105 0.000 0.930 49 T HN 0.833 nan 8.240 nan 0.000 0.508 50 T N -2.331 112.292 114.554 0.114 0.000 3.086 50 T HA 0.615 4.968 4.350 0.005 0.000 0.250 50 T C 1.324 176.071 174.700 0.078 0.000 1.074 50 T CA 0.170 62.326 62.100 0.092 0.000 0.988 50 T CB 0.171 69.105 68.868 0.110 0.000 0.988 50 T HN 0.824 nan 8.240 nan 0.000 0.530 51 G N 1.557 110.406 108.800 0.082 0.000 2.390 51 G HA2 -0.047 3.916 3.960 0.005 0.000 0.202 51 G HA3 -0.047 3.916 3.960 0.005 0.000 0.202 51 G C -1.133 173.798 174.900 0.053 0.000 1.210 51 G CA -0.502 44.634 45.100 0.060 0.000 1.271 51 G HN 0.536 nan 8.290 nan 0.000 0.543 52 K N 0.547 120.951 120.400 0.007 0.000 2.249 52 K HA 0.579 4.902 4.320 0.005 0.000 0.280 52 K C -0.370 176.152 176.600 -0.129 0.000 1.033 52 K CA -0.649 55.612 56.287 -0.042 0.000 0.946 52 K CB 1.068 33.525 32.500 -0.072 0.000 1.005 52 K HN 0.464 nan 8.250 nan 0.000 0.469 53 L N 7.604 128.688 121.223 -0.232 0.000 2.361 53 L HA 0.186 4.529 4.340 0.005 0.000 0.278 53 L C -1.639 174.964 176.870 -0.446 0.000 1.113 53 L CA -1.262 53.265 54.840 -0.523 0.000 0.849 53 L CB 1.077 42.594 42.059 -0.902 0.000 1.155 53 L HN 0.640 nan 8.230 nan 0.000 0.452 54 P HA -0.014 nan 4.420 nan 0.000 0.245 54 P C -0.364 176.602 177.300 -0.557 0.000 1.212 54 P CA 0.500 63.333 63.100 -0.446 0.000 0.774 54 P CB 0.087 31.492 31.700 -0.490 0.000 0.999 55 V N -4.944 114.567 119.914 -0.672 0.000 3.001 55 V HA 0.687 4.810 4.120 0.005 0.000 0.314 55 V C -3.190 172.586 176.094 -0.530 0.000 1.099 55 V CA -3.423 58.462 62.300 -0.692 0.000 0.989 55 V CB 1.476 32.941 31.823 -0.595 0.000 1.040 55 V HN -0.331 nan 8.190 nan 0.000 0.434 56 P HA 0.242 nan 4.420 nan 0.000 0.275 56 P C -0.175 177.068 177.300 -0.096 0.000 1.227 56 P CA 0.094 63.114 63.100 -0.133 0.000 0.781 56 P CB 0.485 32.134 31.700 -0.084 0.000 0.906 57 W N 3.759 125.105 121.300 0.076 0.000 2.321 57 W HA -0.140 4.524 4.660 0.005 0.000 0.306 57 W C -0.696 175.881 176.519 0.096 0.000 1.217 57 W CA 1.534 58.939 57.345 0.100 0.000 1.257 57 W CB -2.446 27.157 29.460 0.239 0.000 1.145 57 W HN 0.560 nan 8.180 nan 0.000 0.509 58 P HA -0.203 nan 4.420 nan 0.000 0.218 58 P C 1.659 179.181 177.300 0.371 0.000 1.148 58 P CA 2.854 66.168 63.100 0.357 0.000 0.822 58 P CB -0.495 31.412 31.700 0.344 0.000 0.784 59 T N -3.633 110.991 114.554 0.116 0.000 3.007 59 T HA -0.052 4.301 4.350 0.005 0.000 0.270 59 T C 1.447 176.447 174.700 0.500 0.000 1.107 59 T CA 0.942 63.196 62.100 0.256 0.000 1.118 59 T CB -0.932 67.995 68.868 0.098 0.000 0.889 59 T HN 0.084 nan 8.240 nan 0.000 0.506 60 L N 0.276 121.682 121.223 0.304 0.000 2.616 60 L HA 0.265 4.608 4.340 0.005 0.000 0.229 60 L C 2.421 179.378 176.870 0.144 0.000 1.110 60 L CA -0.142 54.825 54.840 0.213 0.000 0.884 60 L CB -0.027 42.063 42.059 0.053 0.000 1.115 60 L HN 0.109 nan 8.230 nan 0.000 0.481 61 V N 0.589 120.596 119.914 0.156 0.000 2.282 61 V HA -0.325 3.798 4.120 0.005 0.000 0.249 61 V C 2.782 178.915 176.094 0.066 0.000 1.057 61 V CA 2.775 65.064 62.300 -0.017 0.000 1.032 61 V CB -1.039 30.578 31.823 -0.345 0.000 0.645 61 V HN 0.668 nan 8.190 nan 0.000 0.447 62 T N -3.084 111.616 114.554 0.243 0.000 2.881 62 T HA -0.187 4.166 4.350 0.005 0.000 0.270 62 T C 1.699 176.573 174.700 0.291 0.000 1.068 62 T CA 1.956 64.248 62.100 0.321 0.000 1.131 62 T CB -0.541 68.622 68.868 0.491 0.000 0.871 62 T HN 0.494 nan 8.240 nan 0.000 0.479 63 T N 2.010 116.714 114.554 0.250 0.000 2.781 63 T HA 0.273 4.626 4.350 0.005 0.000 0.252 63 T C 1.919 176.683 174.700 0.107 0.000 1.039 63 T CA 0.668 62.880 62.100 0.186 0.000 1.147 63 T CB -0.425 68.537 68.868 0.156 0.000 0.865 63 T HN 0.226 nan 8.240 nan 0.000 0.423 64 L N 0.719 121.941 121.223 -0.001 0.000 2.131 64 L HA 0.020 4.363 4.340 0.005 0.000 0.210 64 L C 2.049 178.976 176.870 0.094 0.000 1.092 64 L CA 0.905 55.667 54.840 -0.130 0.000 0.759 64 L CB -0.312 41.307 42.059 -0.733 0.000 0.903 64 L HN 0.221 nan 8.230 nan 0.000 0.435 65 A N -1.319 121.579 122.820 0.129 0.000 2.701 65 A HA 0.158 4.481 4.320 0.005 0.000 0.297 65 A C 1.787 179.474 177.584 0.172 0.000 1.197 65 A CA 0.339 52.516 52.037 0.232 0.000 0.963 65 A CB -0.132 18.999 19.000 0.219 0.000 1.175 65 A HN 0.317 nan 8.150 nan 0.000 0.531 66 S N -0.331 115.473 115.700 0.173 0.000 2.474 66 S HA -0.012 4.461 4.470 0.005 0.000 0.235 66 S C 1.744 176.425 174.600 0.135 0.000 0.997 66 S CA 1.072 59.372 58.200 0.167 0.000 0.949 66 S CB -0.302 63.028 63.200 0.216 0.000 0.766 66 S HN 0.925 nan 8.310 nan 0.000 0.517 67 A N 0.921 123.838 122.820 0.163 0.000 2.172 67 A HA 0.164 4.487 4.320 0.005 0.000 0.216 67 A C 2.171 179.869 177.584 0.191 0.000 1.154 67 A CA 0.960 53.098 52.037 0.167 0.000 0.701 67 A CB -0.898 18.230 19.000 0.213 0.000 0.789 67 A HN 0.530 nan 8.150 nan 0.000 0.465 68 V N -0.114 119.897 119.914 0.161 0.000 2.720 68 V HA -0.283 3.840 4.120 0.005 0.000 0.256 68 V C 2.301 178.382 176.094 -0.022 0.000 1.082 68 V CA 2.372 64.764 62.300 0.154 0.000 1.101 68 V CB -0.589 31.273 31.823 0.065 0.000 0.693 68 V HN 0.736 nan 8.190 nan 0.000 0.479 69 Q N -1.559 118.106 119.800 -0.225 0.000 2.226 69 Q HA -0.211 4.132 4.340 0.005 0.000 0.204 69 Q C 2.279 177.879 176.000 -0.667 0.000 0.975 69 Q CA 1.895 57.305 55.803 -0.654 0.000 0.866 69 Q CB -0.264 27.761 28.738 -1.188 0.000 0.915 69 Q HN 0.703 nan 8.270 nan 0.000 0.440 70 C N -0.581 118.457 119.300 -0.436 0.000 2.464 70 C HA -0.004 4.460 4.460 0.005 0.000 0.278 70 C C 1.554 176.059 174.990 -0.808 0.000 1.375 70 C CA 0.065 58.742 59.018 -0.568 0.000 1.761 70 C CB -0.681 26.709 27.740 -0.582 0.000 1.944 70 C HN 0.394 nan 8.230 nan 0.000 0.509 71 F N 1.184 121.075 119.950 -0.098 0.000 2.693 71 F HA 0.172 4.702 4.527 0.006 0.000 0.303 71 F C 1.318 177.113 175.800 -0.009 0.000 1.097 71 F CA -0.022 57.965 58.000 -0.020 0.000 1.330 71 F CB -0.609 38.415 39.000 0.040 0.000 1.067 71 F HN -0.074 nan 8.300 nan 0.000 0.565 72 S N 1.293 117.030 115.700 0.061 0.000 2.552 72 S HA 0.029 4.503 4.470 0.005 0.000 0.289 72 S C 0.609 175.288 174.600 0.131 0.000 1.304 72 S CA -0.451 57.794 58.200 0.075 0.000 1.063 72 S CB 0.393 63.649 63.200 0.093 0.000 0.848 72 S HN 0.294 nan 8.310 nan 0.000 0.499 73 R N 2.664 123.197 120.500 0.056 0.000 2.220 73 R HA 0.158 4.501 4.340 0.005 0.000 0.340 73 R C -1.477 174.812 176.300 -0.018 0.000 1.076 73 R CA -0.215 55.919 56.100 0.056 0.000 0.920 73 R CB 0.068 30.392 30.300 0.041 0.000 1.062 73 R HN 0.566 nan 8.270 nan 0.000 0.469 74 Y N 6.203 126.469 120.300 -0.058 0.000 2.383 74 Y HA 0.272 4.825 4.550 0.005 0.000 0.344 74 Y C -1.742 174.094 175.900 -0.107 0.000 0.986 74 Y CA -2.208 55.834 58.100 -0.095 0.000 1.175 74 Y CB 1.208 39.608 38.460 -0.099 0.000 1.152 74 Y HN 0.577 nan 8.280 nan 0.000 0.511 75 P HA -0.049 nan 4.420 nan 0.000 0.268 75 P C 0.481 177.754 177.300 -0.044 0.000 1.208 75 P CA 0.183 63.253 63.100 -0.050 0.000 0.777 75 P CB 0.849 32.492 31.700 -0.095 0.000 0.875 76 D N 1.088 121.513 120.400 0.042 0.000 2.149 76 D HA -0.281 4.362 4.640 0.005 0.000 0.194 76 D C 1.528 177.861 176.300 0.055 0.000 1.001 76 D CA 1.504 55.535 54.000 0.051 0.000 0.849 76 D CB -0.190 40.653 40.800 0.072 0.000 0.939 76 D HN 0.575 nan 8.370 nan 0.000 0.449 77 H N -0.796 118.293 119.070 0.031 0.000 2.546 77 H HA 0.017 4.576 4.556 0.005 0.000 0.277 77 H C 1.330 176.706 175.328 0.080 0.000 1.004 77 H CA 0.679 56.751 56.048 0.039 0.000 1.231 77 H CB -0.295 29.483 29.762 0.026 0.000 1.382 77 H HN 0.337 nan 8.280 nan 0.000 0.580 78 M N 0.230 119.653 119.600 -0.296 0.000 2.313 78 M HA 0.137 4.620 4.480 0.005 0.000 0.273 78 M C 1.554 177.899 176.300 0.076 0.000 1.049 78 M CA -0.074 55.181 55.300 -0.075 0.000 1.004 78 M CB 0.619 33.074 32.600 -0.241 0.000 1.461 78 M HN 0.013 nan 8.290 nan 0.000 0.514 79 K N 0.613 121.005 120.400 -0.014 0.000 2.286 79 K HA -0.139 4.184 4.320 0.005 0.000 0.203 79 K C 1.486 177.962 176.600 -0.205 0.000 1.045 79 K CA 0.863 57.098 56.287 -0.088 0.000 0.935 79 K CB 0.035 32.496 32.500 -0.065 0.000 0.737 79 K HN 0.330 nan 8.250 nan 0.000 0.460 80 Q N -0.204 119.442 119.800 -0.256 0.000 2.444 80 Q HA -0.037 4.306 4.340 0.005 0.000 0.206 80 Q C 0.552 176.199 176.000 -0.589 0.000 0.948 80 Q CA 0.800 56.367 55.803 -0.394 0.000 0.946 80 Q CB 0.339 28.844 28.738 -0.388 0.000 1.027 80 Q HN 0.490 nan 8.270 nan 0.000 0.513 81 H N -1.083 117.875 119.070 -0.188 0.000 2.592 81 H HA 0.134 4.693 4.556 0.005 0.000 0.279 81 H C -0.353 174.770 175.328 -0.341 0.000 1.089 81 H CA -0.215 55.716 56.048 -0.196 0.000 1.150 81 H CB 0.884 30.508 29.762 -0.232 0.000 1.575 81 H HN 0.076 nan 8.280 nan 0.000 0.547 82 D N 0.966 121.034 120.400 -0.553 0.000 2.468 82 D HA -0.040 4.603 4.640 0.005 0.000 0.218 82 D C 0.917 176.972 176.300 -0.408 0.000 1.155 82 D CA -0.475 53.012 54.000 -0.855 0.000 0.924 82 D CB -0.158 39.991 40.800 -1.086 0.000 1.029 82 D HN 0.059 nan 8.370 nan 0.000 0.515 83 F N 3.846 123.514 119.950 -0.470 0.000 2.084 83 F HA -0.132 4.398 4.527 0.004 0.000 0.296 83 F C 1.340 176.893 175.800 -0.412 0.000 1.111 83 F CA 1.311 59.024 58.000 -0.478 0.000 1.224 83 F CB -0.286 38.321 39.000 -0.655 0.000 0.991 83 F HN 0.225 nan 8.300 nan 0.000 0.471 84 F N 1.249 121.042 119.950 -0.260 0.000 2.063 84 F HA -0.250 4.280 4.527 0.005 0.000 0.298 84 F C 2.400 178.039 175.800 -0.269 0.000 1.109 84 F CA 2.083 59.925 58.000 -0.263 0.000 1.212 84 F CB -1.230 37.712 39.000 -0.096 0.000 0.973 84 F HN -0.078 nan 8.300 nan 0.000 0.480 85 K N 0.088 120.373 120.400 -0.190 0.000 2.155 85 K HA -0.082 4.241 4.320 0.005 0.000 0.203 85 K C 2.261 178.801 176.600 -0.100 0.000 1.052 85 K CA 1.332 57.477 56.287 -0.237 0.000 0.948 85 K CB -0.379 31.875 32.500 -0.410 0.000 0.728 85 K HN 0.346 nan 8.250 nan 0.000 0.448 86 S N 0.903 116.465 115.700 -0.231 0.000 2.423 86 S HA -0.061 4.412 4.470 0.005 0.000 0.231 86 S C 2.128 176.605 174.600 -0.205 0.000 1.014 86 S CA 0.861 58.935 58.200 -0.209 0.000 0.965 86 S CB -0.093 62.959 63.200 -0.247 0.000 0.785 86 S HN 0.259 nan 8.310 nan 0.000 0.495 87 A N 1.151 123.788 122.820 -0.304 0.000 2.167 87 A HA 0.365 4.689 4.320 0.005 0.000 0.214 87 A C 1.052 178.639 177.584 0.005 0.000 1.151 87 A CA 0.300 52.215 52.037 -0.204 0.000 0.735 87 A CB -0.378 18.439 19.000 -0.305 0.000 0.802 87 A HN 0.486 nan 8.150 nan 0.000 0.467 88 M N 0.027 119.679 119.600 0.087 0.000 2.255 88 M HA 0.210 4.694 4.480 0.005 0.000 0.336 88 M C -1.545 174.803 176.300 0.079 0.000 1.135 88 M CA -2.557 52.866 55.300 0.204 0.000 1.145 88 M CB 0.103 32.992 32.600 0.481 0.000 1.473 88 M HN -0.018 nan 8.290 nan 0.000 0.462 89 P HA -0.048 nan 4.420 nan 0.000 0.231 89 P C 0.464 177.857 177.300 0.155 0.000 1.168 89 P CA 1.080 64.248 63.100 0.113 0.000 0.779 89 P CB 0.286 31.935 31.700 -0.084 0.000 0.844 90 E N 0.398 120.647 120.200 0.081 0.000 2.160 90 E HA 0.099 4.453 4.350 0.005 0.000 0.195 90 E C 1.427 178.065 176.600 0.063 0.000 0.991 90 E CA 1.258 57.696 56.400 0.062 0.000 0.810 90 E CB -0.852 28.873 29.700 0.041 0.000 0.742 90 E HN 0.362 nan 8.360 nan 0.000 0.466 91 G N -0.519 108.325 108.800 0.074 0.000 2.660 91 G HA2 -0.141 3.822 3.960 0.005 0.000 0.215 91 G HA3 -0.141 3.822 3.960 0.005 0.000 0.215 91 G C -0.881 174.076 174.900 0.096 0.000 1.345 91 G CA -0.402 44.712 45.100 0.023 0.000 0.877 91 G HN 0.315 nan 8.290 nan 0.000 0.549 92 Y N -2.451 117.904 120.300 0.092 0.000 2.588 92 Y HA 0.777 5.330 4.550 0.004 0.000 0.343 92 Y C 0.134 176.119 175.900 0.142 0.000 1.065 92 Y CA -1.162 57.024 58.100 0.143 0.000 1.038 92 Y CB 1.223 39.830 38.460 0.244 0.000 1.297 92 Y HN 1.490 nan 8.280 nan 0.000 0.467 93 V N 0.138 120.280 119.914 0.380 0.000 2.483 93 V HA 0.664 4.787 4.120 0.005 0.000 0.295 93 V C -0.601 175.705 176.094 0.355 0.000 1.035 93 V CA -0.686 61.772 62.300 0.264 0.000 0.896 93 V CB 1.362 33.280 31.823 0.158 0.000 0.986 93 V HN 1.015 nan 8.190 nan 0.000 0.447 94 Q N 2.094 122.075 119.800 0.302 0.000 2.377 94 Q HA 0.622 4.965 4.340 0.005 0.000 0.271 94 Q C -1.214 174.876 176.000 0.151 0.000 1.077 94 Q CA -0.599 55.362 55.803 0.264 0.000 0.820 94 Q CB 2.708 31.667 28.738 0.368 0.000 1.347 94 Q HN 0.945 nan 8.270 nan 0.000 0.444 95 E N 2.318 122.574 120.200 0.092 0.000 2.275 95 E HA 0.497 4.850 4.350 0.005 0.000 0.270 95 E C -1.309 175.301 176.600 0.016 0.000 0.882 95 E CA -0.657 55.775 56.400 0.053 0.000 0.758 95 E CB 2.114 31.832 29.700 0.031 0.000 1.195 95 E HN 0.416 nan 8.360 nan 0.000 0.419 96 R N 1.027 121.553 120.500 0.042 0.000 2.771 96 R HA 0.555 4.898 4.340 0.005 0.000 0.274 96 R C -1.137 175.186 176.300 0.039 0.000 0.987 96 R CA -0.844 55.270 56.100 0.024 0.000 0.908 96 R CB 2.508 32.852 30.300 0.073 0.000 1.213 96 R HN 0.354 nan 8.270 nan 0.000 0.468 97 T N 2.635 117.201 114.554 0.021 0.000 2.864 97 T HA 0.450 4.803 4.350 0.005 0.000 0.299 97 T C -0.176 174.456 174.700 -0.113 0.000 1.011 97 T CA -0.471 61.642 62.100 0.023 0.000 0.975 97 T CB 0.636 69.553 68.868 0.083 0.000 0.962 97 T HN 0.320 nan 8.240 nan 0.000 0.448 98 I N 2.983 123.444 120.570 -0.181 0.000 2.330 98 I HA 0.297 4.470 4.170 0.005 0.000 0.286 98 I C 0.197 176.040 176.117 -0.458 0.000 1.025 98 I CA -0.506 60.481 61.300 -0.521 0.000 1.197 98 I CB 1.123 38.781 38.000 -0.572 0.000 1.358 98 I HN 0.468 nan 8.210 nan 0.000 0.467 99 S N 6.438 121.867 115.700 -0.452 0.000 2.420 99 S HA 0.475 4.948 4.470 0.005 0.000 0.313 99 S C -0.372 173.988 174.600 -0.400 0.000 1.079 99 S CA -0.470 57.539 58.200 -0.317 0.000 1.104 99 S CB 0.219 63.304 63.200 -0.191 0.000 0.969 99 S HN 0.250 nan 8.310 nan 0.000 0.471 100 F N 2.873 122.712 119.950 -0.185 0.000 2.421 100 F HA 0.281 4.811 4.527 0.005 0.000 0.358 100 F C 0.941 176.673 175.800 -0.115 0.000 1.115 100 F CA -0.684 57.245 58.000 -0.119 0.000 1.160 100 F CB 0.611 39.557 39.000 -0.089 0.000 1.123 100 F HN 0.389 nan 8.300 nan 0.000 0.508 101 K N 4.269 124.702 120.400 0.055 0.000 2.491 101 K HA -0.096 4.227 4.320 0.005 0.000 0.279 101 K C 0.118 176.735 176.600 0.027 0.000 1.026 101 K CA 0.418 56.714 56.287 0.015 0.000 1.070 101 K CB 0.128 32.632 32.500 0.007 0.000 0.887 101 K HN 0.737 nan 8.250 nan 0.000 0.481 102 D N 1.908 122.302 120.400 -0.009 0.000 2.945 102 D HA -0.212 4.431 4.640 0.005 0.000 0.225 102 D C -0.376 175.907 176.300 -0.028 0.000 1.158 102 D CA 1.307 55.297 54.000 -0.017 0.000 0.805 102 D CB -0.443 40.355 40.800 -0.004 0.000 1.098 102 D HN 0.697 nan 8.370 nan 0.000 0.426 103 D N -1.969 118.398 120.400 -0.054 0.000 3.057 103 D HA 0.529 5.172 4.640 0.005 0.000 0.328 103 D C 0.689 176.789 176.300 -0.333 0.000 1.317 103 D CA 0.242 54.162 54.000 -0.133 0.000 0.973 103 D CB 0.731 41.503 40.800 -0.046 0.000 1.424 103 D HN 0.004 nan 8.370 nan 0.000 0.569 104 G N -0.748 107.538 108.800 -0.856 0.000 2.516 104 G HA2 0.475 4.438 3.960 0.005 0.000 0.276 104 G HA3 0.475 4.438 3.960 0.005 0.000 0.276 104 G C -0.447 173.930 174.900 -0.871 0.000 1.390 104 G CA -0.215 44.109 45.100 -1.294 0.000 1.050 104 G HN 0.659 nan 8.290 nan 0.000 0.519 105 N N -3.025 115.328 118.700 -0.577 0.000 2.284 105 N HA 0.479 5.222 4.740 0.005 0.000 0.289 105 N C -1.906 173.834 175.510 0.383 0.000 1.179 105 N CA -0.834 52.209 53.050 -0.012 0.000 0.774 105 N CB 1.688 40.153 38.487 -0.037 0.000 1.548 105 N HN 0.320 nan 8.380 nan 0.000 0.473 106 Y N 0.111 120.622 120.300 0.353 0.000 2.360 106 Y HA 0.494 5.047 4.550 0.005 0.000 0.337 106 Y C -0.127 175.852 175.900 0.131 0.000 1.039 106 Y CA -1.040 57.235 58.100 0.291 0.000 1.109 106 Y CB 1.745 40.386 38.460 0.302 0.000 1.201 106 Y HN 0.408 nan 8.280 nan 0.000 0.458 107 K N 2.459 123.023 120.400 0.273 0.000 2.450 107 K HA 0.497 4.820 4.320 0.005 0.000 0.257 107 K C -0.560 176.109 176.600 0.115 0.000 0.953 107 K CA -0.603 55.775 56.287 0.152 0.000 0.844 107 K CB 1.732 34.300 32.500 0.114 0.000 1.103 107 K HN 0.765 nan 8.250 nan 0.000 0.429 108 T N 0.001 114.614 114.554 0.099 0.000 2.912 108 T HA 0.540 4.893 4.350 0.005 0.000 0.288 108 T C -0.436 174.305 174.700 0.067 0.000 1.030 108 T CA -1.016 61.127 62.100 0.073 0.000 1.020 108 T CB 2.131 71.053 68.868 0.090 0.000 1.056 108 T HN 0.538 nan 8.240 nan 0.000 0.480 109 R N 0.694 121.227 120.500 0.054 0.000 2.538 109 R HA 0.688 5.031 4.340 0.005 0.000 0.292 109 R C -1.641 174.695 176.300 0.061 0.000 1.008 109 R CA -0.607 55.529 56.100 0.060 0.000 0.896 109 R CB 1.590 31.916 30.300 0.044 0.000 1.187 109 R HN 1.034 nan 8.270 nan 0.000 0.440 110 A N 3.453 126.326 122.820 0.087 0.000 2.498 110 A HA 0.585 4.908 4.320 0.005 0.000 0.298 110 A C -1.363 176.266 177.584 0.076 0.000 1.075 110 A CA -0.746 51.340 52.037 0.081 0.000 0.714 110 A CB 1.939 21.005 19.000 0.110 0.000 1.299 110 A HN 0.725 nan 8.150 nan 0.000 0.407 111 E N 0.611 120.825 120.200 0.023 0.000 2.224 111 E HA 0.518 4.871 4.350 0.005 0.000 0.265 111 E C -1.572 174.958 176.600 -0.117 0.000 0.878 111 E CA -0.654 55.729 56.400 -0.028 0.000 0.759 111 E CB 2.363 32.056 29.700 -0.011 0.000 1.164 111 E HN 0.334 nan 8.360 nan 0.000 0.414 112 V N 4.168 123.899 119.914 -0.306 0.000 2.407 112 V HA 0.436 4.559 4.120 0.005 0.000 0.291 112 V C -0.224 175.650 176.094 -0.367 0.000 1.018 112 V CA -0.569 61.490 62.300 -0.401 0.000 0.842 112 V CB 1.214 32.629 31.823 -0.680 0.000 0.996 112 V HN 0.674 nan 8.190 nan 0.000 0.426 113 K N 3.307 123.579 120.400 -0.214 0.000 2.578 113 K HA 0.626 4.949 4.320 0.005 0.000 0.287 113 K C -1.656 174.874 176.600 -0.117 0.000 1.010 113 K CA -0.920 55.306 56.287 -0.102 0.000 0.889 113 K CB 1.647 34.130 32.500 -0.028 0.000 1.514 113 K HN 0.207 nan 8.250 nan 0.000 0.424 114 F N 1.338 121.266 119.950 -0.036 0.000 2.396 114 F HA 0.266 4.795 4.527 0.004 0.000 0.343 114 F C 0.206 175.988 175.800 -0.029 0.000 1.104 114 F CA 0.013 57.991 58.000 -0.037 0.000 1.161 114 F CB 1.314 40.279 39.000 -0.059 0.000 1.146 114 F HN 0.347 nan 8.300 nan 0.000 0.522 115 E N 3.123 123.414 120.200 0.152 0.000 2.346 115 E HA 0.389 4.742 4.350 0.005 0.000 0.239 115 E C 0.608 177.276 176.600 0.114 0.000 0.943 115 E CA -0.014 56.442 56.400 0.092 0.000 0.751 115 E CB 1.072 30.794 29.700 0.037 0.000 1.241 115 E HN 0.837 nan 8.360 nan 0.000 0.423 116 G N 4.048 112.915 108.800 0.113 0.000 2.523 116 G HA2 -0.301 3.662 3.960 0.005 0.000 0.271 116 G HA3 -0.301 3.662 3.960 0.005 0.000 0.271 116 G C 0.282 175.269 174.900 0.144 0.000 1.146 116 G CA 0.155 45.304 45.100 0.082 0.000 0.961 116 G HN 0.478 nan 8.290 nan 0.000 0.549 117 D N 1.507 121.986 120.400 0.131 0.000 2.340 117 D HA 0.282 4.925 4.640 0.005 0.000 0.217 117 D C 0.656 177.136 176.300 0.300 0.000 1.081 117 D CA 0.928 55.036 54.000 0.179 0.000 0.842 117 D CB 0.320 41.155 40.800 0.059 0.000 0.934 117 D HN 0.339 nan 8.370 nan 0.000 0.511 118 T N 1.190 115.876 114.554 0.220 0.000 2.794 118 T HA 0.332 4.685 4.350 0.005 0.000 0.280 118 T C -0.122 174.469 174.700 -0.182 0.000 0.987 118 T CA -0.606 61.522 62.100 0.046 0.000 0.993 118 T CB 2.043 70.921 68.868 0.016 0.000 0.939 118 T HN -0.104 nan 8.240 nan 0.000 0.449 119 L N 5.232 126.222 121.223 -0.388 0.000 2.278 119 L HA 0.499 4.842 4.340 0.005 0.000 0.287 119 L C -0.749 175.984 176.870 -0.229 0.000 1.072 119 L CA -0.037 54.447 54.840 -0.593 0.000 0.819 119 L CB 0.389 42.146 42.059 -0.503 0.000 1.176 119 L HN 0.417 nan 8.230 nan 0.000 0.435 120 V N 5.774 125.569 119.914 -0.198 0.000 2.459 120 V HA 0.388 4.511 4.120 0.005 0.000 0.295 120 V C -0.125 175.924 176.094 -0.075 0.000 1.029 120 V CA -0.718 61.529 62.300 -0.089 0.000 0.874 120 V CB 1.662 33.452 31.823 -0.056 0.000 0.985 120 V HN 0.834 nan 8.190 nan 0.000 0.438 121 N N 4.446 123.135 118.700 -0.019 0.000 2.569 121 N HA 0.402 5.145 4.740 0.005 0.000 0.254 121 N C -0.654 174.872 175.510 0.027 0.000 1.004 121 N CA -0.696 52.355 53.050 0.002 0.000 0.904 121 N CB 0.894 39.413 38.487 0.052 0.000 1.165 121 N HN 0.590 nan 8.380 nan 0.000 0.513 122 R N 3.724 124.229 120.500 0.009 0.000 2.294 122 R HA 0.501 4.844 4.340 0.005 0.000 0.319 122 R C -0.564 175.747 176.300 0.019 0.000 0.984 122 R CA -0.323 55.786 56.100 0.015 0.000 0.861 122 R CB 1.274 31.576 30.300 0.004 0.000 1.104 122 R HN 0.496 nan 8.270 nan 0.000 0.451 123 I N 1.207 121.787 120.570 0.017 0.000 2.689 123 I HA 0.334 4.507 4.170 0.005 0.000 0.299 123 I C -0.319 175.781 176.117 -0.030 0.000 1.059 123 I CA -0.792 60.513 61.300 0.009 0.000 1.055 123 I CB 2.533 40.546 38.000 0.022 0.000 1.243 123 I HN 0.391 nan 8.210 nan 0.000 0.425 124 E N 5.242 125.424 120.200 -0.031 0.000 2.191 124 E HA 0.565 4.918 4.350 0.005 0.000 0.263 124 E C -1.435 175.124 176.600 -0.069 0.000 0.881 124 E CA -0.674 55.687 56.400 -0.064 0.000 0.757 124 E CB 3.081 32.759 29.700 -0.037 0.000 1.147 124 E HN 0.390 nan 8.360 nan 0.000 0.414 125 L N 3.254 124.394 121.223 -0.140 0.000 2.341 125 L HA 0.540 4.883 4.340 0.005 0.000 0.278 125 L C -1.247 175.550 176.870 -0.123 0.000 1.005 125 L CA -0.728 54.029 54.840 -0.138 0.000 0.818 125 L CB 1.036 42.954 42.059 -0.236 0.000 1.259 125 L HN 0.227 nan 8.230 nan 0.000 0.418 126 K N 3.362 123.754 120.400 -0.013 0.000 2.502 126 K HA 0.691 5.014 4.320 0.005 0.000 0.254 126 K C -0.736 175.980 176.600 0.194 0.000 0.947 126 K CA -0.337 55.982 56.287 0.053 0.000 0.834 126 K CB 1.871 34.405 32.500 0.056 0.000 1.112 126 K HN 0.634 nan 8.250 nan 0.000 0.427 127 G N 4.992 113.950 108.800 0.263 0.000 2.417 127 G HA2 0.644 4.607 3.960 0.005 0.000 0.320 127 G HA3 0.644 4.607 3.960 0.005 0.000 0.320 127 G C -0.662 174.535 174.900 0.494 0.000 1.204 127 G CA -0.737 44.708 45.100 0.576 0.000 0.923 127 G HN 0.708 nan 8.290 nan 0.000 0.466 128 I N -1.171 119.667 120.570 0.446 0.000 3.042 128 I HA 0.647 4.820 4.170 0.005 0.000 0.310 128 I C -0.340 175.813 176.117 0.060 0.000 1.117 128 I CA -1.050 60.398 61.300 0.246 0.000 1.003 128 I CB 2.539 40.612 38.000 0.122 0.000 1.228 128 I HN 0.426 nan 8.210 nan 0.000 0.443 129 D N 1.211 121.633 120.400 0.036 0.000 2.911 129 D HA -0.206 4.437 4.640 0.005 0.000 0.227 129 D C -0.638 175.556 176.300 -0.177 0.000 1.164 129 D CA 1.148 55.103 54.000 -0.075 0.000 0.782 129 D CB -1.114 39.614 40.800 -0.120 0.000 1.094 129 D HN 0.403 nan 8.370 nan 0.000 0.425 130 F N 0.846 120.802 119.950 0.009 0.000 2.399 130 F HA 0.218 4.748 4.527 0.005 0.000 0.342 130 F C 1.612 177.398 175.800 -0.024 0.000 1.106 130 F CA -0.128 57.855 58.000 -0.028 0.000 1.196 130 F CB 0.756 39.728 39.000 -0.047 0.000 1.163 130 F HN -0.406 nan 8.300 nan 0.000 0.547 131 K N 2.109 122.589 120.400 0.133 0.000 2.276 131 K HA 0.062 4.385 4.320 0.005 0.000 0.283 131 K C 0.708 177.351 176.600 0.070 0.000 1.044 131 K CA -0.308 56.021 56.287 0.070 0.000 0.944 131 K CB 1.126 33.643 32.500 0.029 0.000 1.012 131 K HN 0.541 nan 8.250 nan 0.000 0.472 132 E N 1.571 121.803 120.200 0.054 0.000 2.085 132 E HA -0.188 4.165 4.350 0.005 0.000 0.194 132 E C 0.160 176.768 176.600 0.012 0.000 0.994 132 E CA 1.569 57.993 56.400 0.040 0.000 0.801 132 E CB 0.156 29.882 29.700 0.043 0.000 0.743 132 E HN 0.466 nan 8.360 nan 0.000 0.453 133 D N -0.400 120.007 120.400 0.011 0.000 2.525 133 D HA 0.179 4.822 4.640 0.005 0.000 0.229 133 D C 0.256 176.554 176.300 -0.003 0.000 1.202 133 D CA 0.153 54.155 54.000 0.002 0.000 0.828 133 D CB 0.199 41.003 40.800 0.007 0.000 1.008 133 D HN 0.113 nan 8.370 nan 0.000 0.493 134 G N 0.110 108.907 108.800 -0.004 0.000 2.563 134 G HA2 -0.012 3.951 3.960 0.005 0.000 0.283 134 G HA3 -0.012 3.951 3.960 0.005 0.000 0.283 134 G C 1.123 176.001 174.900 -0.036 0.000 1.309 134 G CA -0.367 44.730 45.100 -0.006 0.000 1.022 134 G HN -0.017 nan 8.290 nan 0.000 0.501 135 N N -0.797 117.882 118.700 -0.035 0.000 2.309 135 N HA -0.084 4.659 4.740 0.005 0.000 0.182 135 N C 1.992 177.411 175.510 -0.152 0.000 1.018 135 N CA 0.716 53.731 53.050 -0.057 0.000 0.876 135 N CB -0.014 38.464 38.487 -0.014 0.000 0.972 135 N HN 0.369 nan 8.380 nan 0.000 0.434 136 I N 0.596 121.034 120.570 -0.219 0.000 2.405 136 I HA -0.055 4.118 4.170 0.005 0.000 0.236 136 I C 2.145 177.959 176.117 -0.506 0.000 1.071 136 I CA 0.549 61.599 61.300 -0.416 0.000 1.398 136 I CB -0.445 37.212 38.000 -0.572 0.000 1.162 136 I HN -0.056 nan 8.210 nan 0.000 0.432 137 L N 0.354 121.352 121.223 -0.375 0.000 2.275 137 L HA -0.053 4.290 4.340 0.005 0.000 0.215 137 L C 2.100 178.809 176.870 -0.268 0.000 1.119 137 L CA 1.104 55.722 54.840 -0.369 0.000 0.790 137 L CB -0.848 41.098 42.059 -0.189 0.000 0.919 137 L HN 0.421 nan 8.230 nan 0.000 0.443 138 G N -2.866 105.828 108.800 -0.176 0.000 3.042 138 G HA2 -0.053 3.910 3.960 0.005 0.000 0.212 138 G HA3 -0.053 3.910 3.960 0.005 0.000 0.212 138 G C 0.326 175.237 174.900 0.020 0.000 1.166 138 G CA -0.293 44.777 45.100 -0.051 0.000 0.767 138 G HN 0.530 nan 8.290 nan 0.000 0.546 139 H N -0.199 118.803 119.070 -0.114 0.000 2.592 139 H HA -0.117 4.442 4.556 0.005 0.000 0.323 139 H C 0.574 175.871 175.328 -0.051 0.000 1.117 139 H CA 1.222 57.211 56.048 -0.099 0.000 1.120 139 H CB -1.054 28.647 29.762 -0.102 0.000 1.561 139 H HN 0.479 nan 8.280 nan 0.000 0.409 140 K N 0.744 121.156 120.400 0.020 0.000 2.397 140 K HA 0.287 4.610 4.320 0.005 0.000 0.202 140 K C 0.661 177.286 176.600 0.041 0.000 1.022 140 K CA 0.011 56.317 56.287 0.031 0.000 1.141 140 K CB 1.004 33.513 32.500 0.015 0.000 0.857 140 K HN 0.177 nan 8.250 nan 0.000 0.514 141 L N 1.624 122.874 121.223 0.045 0.000 2.309 141 L HA 0.273 4.616 4.340 0.005 0.000 0.282 141 L C 0.268 177.212 176.870 0.123 0.000 1.036 141 L CA -0.747 54.136 54.840 0.071 0.000 0.806 141 L CB 1.317 43.391 42.059 0.025 0.000 1.220 141 L HN 0.076 nan 8.230 nan 0.000 0.429 142 E N 0.935 121.215 120.200 0.134 0.000 2.383 142 E HA -0.033 4.320 4.350 0.005 0.000 0.264 142 E C -1.016 175.722 176.600 0.230 0.000 1.050 142 E CA -0.171 56.327 56.400 0.163 0.000 0.896 142 E CB 0.764 30.541 29.700 0.129 0.000 0.982 142 E HN 0.334 nan 8.360 nan 0.000 0.424 143 Y N 4.703 125.070 120.300 0.111 0.000 2.570 143 Y HA 0.082 4.635 4.550 0.005 0.000 0.336 143 Y C -0.817 175.166 175.900 0.138 0.000 1.284 143 Y CA -0.274 57.904 58.100 0.129 0.000 1.761 143 Y CB -0.883 37.632 38.460 0.092 0.000 1.724 143 Y HN 0.476 nan 8.280 nan 0.000 0.455 144 N N 0.922 119.625 118.700 0.004 0.000 3.106 144 N HA 0.379 5.122 4.740 0.005 0.000 0.253 144 N C -2.337 173.285 175.510 0.186 0.000 1.506 144 N CA -1.059 52.006 53.050 0.026 0.000 0.876 144 N CB 1.278 39.809 38.487 0.072 0.000 1.452 144 N HN 0.146 nan 8.380 nan 0.000 0.542 145 Y N -0.581 119.724 120.300 0.008 0.000 2.442 145 Y HA 0.445 4.998 4.550 0.005 0.000 0.330 145 Y C -1.268 174.671 175.900 0.065 0.000 1.100 145 Y CA -0.837 57.297 58.100 0.057 0.000 1.034 145 Y CB 1.709 40.205 38.460 0.059 0.000 1.285 145 Y HN 0.531 nan 8.280 nan 0.000 0.440 146 N N 2.034 120.645 118.700 -0.148 0.000 2.493 146 N HA 0.270 5.013 4.740 0.005 0.000 0.275 146 N C -0.725 174.824 175.510 0.065 0.000 1.186 146 N CA -0.296 52.727 53.050 -0.044 0.000 0.978 146 N CB 1.554 39.978 38.487 -0.104 0.000 1.184 146 N HN 0.483 nan 8.380 nan 0.000 0.487 147 S N 0.819 116.574 115.700 0.092 0.000 2.564 147 S HA 0.156 4.629 4.470 0.005 0.000 0.278 147 S C 0.092 174.764 174.600 0.119 0.000 1.333 147 S CA -0.436 57.828 58.200 0.107 0.000 1.048 147 S CB 0.113 63.345 63.200 0.053 0.000 0.900 147 S HN 0.637 nan 8.310 nan 0.000 0.505 148 H N 0.655 119.721 119.070 -0.005 0.000 2.990 148 H HA 0.506 5.065 4.556 0.005 0.000 0.343 148 H C -1.633 173.628 175.328 -0.111 0.000 1.270 148 H CA -1.160 54.860 56.048 -0.047 0.000 1.118 148 H CB 0.847 30.589 29.762 -0.033 0.000 1.861 148 H HN 0.432 nan 8.280 nan 0.000 0.544 149 N N 0.291 118.925 118.700 -0.110 0.000 2.321 149 N HA 0.316 5.059 4.740 0.005 0.000 0.299 149 N C -0.912 174.340 175.510 -0.430 0.000 1.048 149 N CA -0.641 52.184 53.050 -0.374 0.000 0.836 149 N CB 2.837 40.913 38.487 -0.684 0.000 1.269 149 N HN 0.339 nan 8.380 nan 0.000 0.486 150 V N 3.255 122.869 119.914 -0.500 0.000 2.311 150 V HA 0.257 4.380 4.120 0.005 0.000 0.275 150 V C -0.788 175.128 176.094 -0.296 0.000 1.022 150 V CA -0.623 61.398 62.300 -0.464 0.000 0.830 150 V CB -0.462 31.012 31.823 -0.581 0.000 1.012 150 V HN 0.475 nan 8.190 nan 0.000 0.452 151 Y N 5.355 125.715 120.300 0.099 0.000 2.486 151 Y HA 0.470 5.023 4.550 0.005 0.000 0.348 151 Y C 0.449 176.376 175.900 0.045 0.000 1.000 151 Y CA -0.278 57.871 58.100 0.081 0.000 1.253 151 Y CB 0.428 38.938 38.460 0.083 0.000 1.140 151 Y HN 0.453 nan 8.280 nan 0.000 0.526 152 I N 3.944 124.523 120.570 0.014 0.000 2.392 152 I HA 0.443 4.616 4.170 0.005 0.000 0.295 152 I C -0.058 176.041 176.117 -0.030 0.000 0.985 152 I CA -0.503 60.755 61.300 -0.070 0.000 1.221 152 I CB 1.661 39.491 38.000 -0.283 0.000 1.366 152 I HN 0.586 nan 8.210 nan 0.000 0.467 153 T N 2.166 116.723 114.554 0.004 0.000 2.903 153 T HA 0.779 5.132 4.350 0.005 0.000 0.299 153 T C -0.448 174.238 174.700 -0.024 0.000 1.093 153 T CA -0.923 61.191 62.100 0.023 0.000 1.002 153 T CB 1.817 70.714 68.868 0.048 0.000 1.127 153 T HN 0.627 nan 8.240 nan 0.000 0.488 154 A N 1.216 124.030 122.820 -0.010 0.000 2.340 154 A HA 0.574 4.898 4.320 0.005 0.000 0.268 154 A C -0.061 177.491 177.584 -0.052 0.000 1.100 154 A CA -0.424 51.581 52.037 -0.052 0.000 0.803 154 A CB 0.173 19.168 19.000 -0.008 0.000 1.043 154 A HN 0.858 nan 8.150 nan 0.000 0.488 155 D N 1.286 121.630 120.400 -0.093 0.000 2.434 155 D HA 0.178 4.821 4.640 0.005 0.000 0.275 155 D C 0.903 177.171 176.300 -0.053 0.000 1.172 155 D CA -0.294 53.668 54.000 -0.063 0.000 0.916 155 D CB 0.610 41.358 40.800 -0.086 0.000 1.041 155 D HN 0.601 nan 8.370 nan 0.000 0.501 156 K N 1.707 122.093 120.400 -0.024 0.000 2.044 156 K HA -0.237 4.086 4.320 0.005 0.000 0.210 156 K C 1.801 178.398 176.600 -0.004 0.000 1.049 156 K CA 1.707 57.988 56.287 -0.009 0.000 0.927 156 K CB 0.265 32.766 32.500 0.002 0.000 0.713 156 K HN 0.485 nan 8.250 nan 0.000 0.443 157 Q N -0.149 119.650 119.800 -0.001 0.000 2.291 157 Q HA -0.123 4.220 4.340 0.005 0.000 0.205 157 Q C 0.975 176.978 176.000 0.005 0.000 0.970 157 Q CA 1.282 57.087 55.803 0.004 0.000 0.876 157 Q CB 0.049 28.791 28.738 0.007 0.000 0.935 157 Q HN 0.145 nan 8.270 nan 0.000 0.455 158 K N 0.622 121.019 120.400 -0.004 0.000 2.372 158 K HA 0.104 4.427 4.320 0.005 0.000 0.200 158 K C -0.116 176.484 176.600 0.001 0.000 1.022 158 K CA 0.019 56.305 56.287 -0.001 0.000 1.125 158 K CB 0.182 32.676 32.500 -0.011 0.000 0.855 158 K HN 0.314 nan 8.250 nan 0.000 0.524 159 N N 0.505 119.205 118.700 0.001 0.000 2.725 159 N HA -0.180 4.563 4.740 0.005 0.000 0.249 159 N C -0.214 175.309 175.510 0.022 0.000 1.103 159 N CA 0.486 53.551 53.050 0.025 0.000 0.707 159 N CB -0.465 38.055 38.487 0.055 0.000 1.043 159 N HN 0.439 nan 8.380 nan 0.000 0.553 160 G N -0.300 108.430 108.800 -0.116 0.000 3.085 160 G HA2 0.737 4.700 3.960 0.005 0.000 0.264 160 G HA3 0.737 4.700 3.960 0.005 0.000 0.264 160 G C -0.487 174.066 174.900 -0.578 0.000 1.206 160 G CA -0.184 44.672 45.100 -0.407 0.000 0.809 160 G HN 0.344 nan 8.290 nan 0.000 0.592 161 I N -3.211 116.897 120.570 -0.769 0.000 3.239 161 I HA 0.847 5.020 4.170 0.005 0.000 0.314 161 I C -1.128 174.793 176.117 -0.326 0.000 1.126 161 I CA -1.232 59.740 61.300 -0.546 0.000 0.973 161 I CB 2.560 40.132 38.000 -0.713 0.000 1.252 161 I HN 0.293 nan 8.210 nan 0.000 0.463 162 K N 1.430 121.717 120.400 -0.187 0.000 2.435 162 K HA 0.890 5.213 4.320 0.005 0.000 0.251 162 K C -1.447 175.148 176.600 -0.008 0.000 0.954 162 K CA -0.969 55.259 56.287 -0.099 0.000 0.820 162 K CB 2.478 34.985 32.500 0.012 0.000 1.292 162 K HN 0.876 nan 8.250 nan 0.000 0.436 163 A N 1.990 124.839 122.820 0.050 0.000 2.520 163 A HA 0.656 4.979 4.320 0.005 0.000 0.298 163 A C -1.611 176.163 177.584 0.315 0.000 1.051 163 A CA -0.836 51.326 52.037 0.209 0.000 0.690 163 A CB 1.161 20.326 19.000 0.273 0.000 1.281 163 A HN 0.804 nan 8.150 nan 0.000 0.402 164 N N 0.166 119.118 118.700 0.421 0.000 2.310 164 N HA 0.820 5.563 4.740 0.005 0.000 0.292 164 N C -1.086 174.773 175.510 0.583 0.000 1.049 164 N CA -0.334 52.955 53.050 0.399 0.000 0.849 164 N CB 2.005 40.660 38.487 0.280 0.000 1.532 164 N HN 0.705 nan 8.380 nan 0.000 0.479 165 F N -1.559 118.515 119.950 0.207 0.000 2.741 165 F HA 0.601 5.131 4.527 0.005 0.000 0.311 165 F C -1.530 174.311 175.800 0.069 0.000 1.149 165 F CA -1.188 56.913 58.000 0.167 0.000 0.930 165 F CB 1.512 40.580 39.000 0.114 0.000 1.312 165 F HN -0.030 nan 8.300 nan 0.000 0.450 166 K N 2.577 123.100 120.400 0.205 0.000 2.292 166 K HA 0.631 4.954 4.320 0.005 0.000 0.257 166 K C -1.452 175.118 176.600 -0.050 0.000 0.940 166 K CA -0.833 55.469 56.287 0.025 0.000 0.811 166 K CB 2.349 34.863 32.500 0.024 0.000 1.120 166 K HN 0.451 nan 8.250 nan 0.000 0.428 167 I N 2.825 123.287 120.570 -0.181 0.000 2.404 167 I HA 0.340 4.513 4.170 0.005 0.000 0.293 167 I C -0.145 175.747 176.117 -0.375 0.000 0.992 167 I CA -0.713 60.366 61.300 -0.368 0.000 1.149 167 I CB 1.601 39.314 38.000 -0.478 0.000 1.315 167 I HN 0.499 nan 8.210 nan 0.000 0.446 168 R N 5.066 125.342 120.500 -0.373 0.000 2.272 168 R HA 0.326 4.669 4.340 0.005 0.000 0.323 168 R C -0.612 175.526 176.300 -0.270 0.000 1.002 168 R CA -0.632 55.323 56.100 -0.242 0.000 0.900 168 R CB 0.695 30.921 30.300 -0.124 0.000 1.151 168 R HN 0.484 nan 8.270 nan 0.000 0.507 169 H N 1.773 120.822 119.070 -0.035 0.000 2.646 169 H HA 0.115 4.674 4.556 0.005 0.000 0.325 169 H C -0.053 175.284 175.328 0.014 0.000 1.075 169 H CA -0.184 55.861 56.048 -0.005 0.000 1.421 169 H CB 0.851 30.669 29.762 0.094 0.000 1.461 169 H HN 0.327 nan 8.280 nan 0.000 0.525 170 N N 3.681 122.462 118.700 0.135 0.000 2.442 170 N HA 0.130 4.873 4.740 0.005 0.000 0.265 170 N C 0.435 176.006 175.510 0.102 0.000 1.138 170 N CA -0.130 52.975 53.050 0.092 0.000 0.956 170 N CB 1.009 39.538 38.487 0.070 0.000 1.067 170 N HN 0.436 nan 8.380 nan 0.000 0.474 171 I N 1.235 121.853 120.570 0.081 0.000 2.532 171 I HA 0.003 4.176 4.170 0.005 0.000 0.292 171 I C 1.910 178.063 176.117 0.059 0.000 1.014 171 I CA -0.478 60.862 61.300 0.068 0.000 1.340 171 I CB 0.941 38.974 38.000 0.055 0.000 1.422 171 I HN 0.583 nan 8.210 nan 0.000 0.528 172 E N 2.659 122.892 120.200 0.056 0.000 2.267 172 E HA -0.264 4.090 4.350 0.005 0.000 0.197 172 E C 0.687 177.311 176.600 0.040 0.000 0.998 172 E CA 1.418 57.849 56.400 0.051 0.000 0.830 172 E CB -0.265 29.464 29.700 0.048 0.000 0.751 172 E HN 0.793 nan 8.360 nan 0.000 0.491 173 D N -0.227 120.195 120.400 0.035 0.000 2.340 173 D HA 0.060 4.703 4.640 0.005 0.000 0.220 173 D C 1.403 177.720 176.300 0.028 0.000 1.039 173 D CA 0.726 54.743 54.000 0.028 0.000 0.866 173 D CB 0.480 41.294 40.800 0.024 0.000 0.913 173 D HN 0.374 nan 8.370 nan 0.000 0.523 174 G N -0.748 108.071 108.800 0.032 0.000 2.218 174 G HA2 -0.247 3.716 3.960 0.005 0.000 0.216 174 G HA3 -0.247 3.716 3.960 0.005 0.000 0.216 174 G C 0.419 175.336 174.900 0.028 0.000 0.994 174 G CA 0.265 45.382 45.100 0.030 0.000 0.637 174 G HN 0.590 nan 8.290 nan 0.000 0.505 175 S N -0.744 114.974 115.700 0.030 0.000 2.652 175 S HA 0.763 5.236 4.470 0.005 0.000 0.267 175 S C 0.517 175.139 174.600 0.037 0.000 1.201 175 S CA 0.411 58.629 58.200 0.029 0.000 0.996 175 S CB 1.200 64.416 63.200 0.027 0.000 1.054 175 S HN 1.668 nan 8.310 nan 0.000 0.561 176 V N 0.922 120.858 119.914 0.036 0.000 2.735 176 V HA 0.741 4.864 4.120 0.005 0.000 0.310 176 V C -1.092 175.040 176.094 0.063 0.000 1.061 176 V CA -0.926 61.401 62.300 0.045 0.000 0.913 176 V CB 1.450 33.284 31.823 0.018 0.000 1.005 176 V HN 0.771 nan 8.190 nan 0.000 0.428 177 Q N 3.253 123.117 119.800 0.108 0.000 2.394 177 Q HA 0.588 4.931 4.340 0.005 0.000 0.259 177 Q C -1.114 174.983 176.000 0.161 0.000 1.021 177 Q CA -0.432 55.465 55.803 0.157 0.000 0.805 177 Q CB 1.384 30.255 28.738 0.221 0.000 1.226 177 Q HN 0.985 nan 8.270 nan 0.000 0.476 178 L N 3.278 124.552 121.223 0.085 0.000 2.380 178 L HA 0.699 5.042 4.340 0.005 0.000 0.273 178 L C -0.916 175.943 176.870 -0.018 0.000 1.138 178 L CA 0.364 55.208 54.840 0.007 0.000 0.832 178 L CB 1.005 43.052 42.059 -0.021 0.000 1.124 178 L HN 0.742 nan 8.230 nan 0.000 0.454 179 A N 4.676 127.414 122.820 -0.136 0.000 2.545 179 A HA 0.404 4.727 4.320 0.005 0.000 0.300 179 A C -0.903 176.545 177.584 -0.226 0.000 1.252 179 A CA -0.730 51.080 52.037 -0.378 0.000 0.753 179 A CB 0.014 18.767 19.000 -0.412 0.000 1.144 179 A HN 0.705 nan 8.150 nan 0.000 0.457 180 D N 1.846 122.088 120.400 -0.263 0.000 2.348 180 D HA 0.278 4.921 4.640 0.005 0.000 0.253 180 D C -0.633 175.519 176.300 -0.248 0.000 1.161 180 D CA 0.814 54.714 54.000 -0.167 0.000 0.876 180 D CB 0.710 41.422 40.800 -0.146 0.000 1.160 180 D HN 0.569 nan 8.370 nan 0.000 0.459 181 H N 1.324 120.135 119.070 -0.430 0.000 2.481 181 H HA 0.263 4.822 4.556 0.005 0.000 0.333 181 H C -0.873 174.304 175.328 -0.252 0.000 1.066 181 H CA -0.534 55.198 56.048 -0.527 0.000 1.209 181 H CB 0.912 29.881 29.762 -1.321 0.000 1.445 181 H HN 0.298 nan 8.280 nan 0.000 0.488 182 Y N 2.433 122.647 120.300 -0.143 0.000 2.376 182 Y HA 0.404 4.957 4.550 0.004 0.000 0.340 182 Y C -0.931 174.976 175.900 0.012 0.000 0.965 182 Y CA -0.874 57.200 58.100 -0.045 0.000 1.078 182 Y CB 1.500 39.934 38.460 -0.044 0.000 1.193 182 Y HN 0.671 nan 8.280 nan 0.000 0.452 183 Q N 4.594 124.139 119.800 -0.424 0.000 2.397 183 Q HA 0.538 4.882 4.340 0.005 0.000 0.275 183 Q C -1.940 173.794 176.000 -0.444 0.000 1.090 183 Q CA -0.802 54.826 55.803 -0.291 0.000 0.809 183 Q CB 2.163 30.943 28.738 0.069 0.000 1.362 183 Q HN 0.847 nan 8.270 nan 0.000 0.431 184 Q N 2.123 121.755 119.800 -0.279 0.000 2.305 184 Q HA 0.470 4.813 4.340 0.005 0.000 0.271 184 Q C -1.693 174.250 176.000 -0.095 0.000 1.046 184 Q CA -0.725 54.946 55.803 -0.221 0.000 0.798 184 Q CB 2.239 30.849 28.738 -0.213 0.000 1.286 184 Q HN 0.579 nan 8.270 nan 0.000 0.435 185 N N 0.662 119.273 118.700 -0.149 0.000 2.249 185 N HA 0.585 5.328 4.740 0.005 0.000 0.296 185 N C -1.570 173.872 175.510 -0.113 0.000 1.051 185 N CA -0.569 52.431 53.050 -0.084 0.000 0.815 185 N CB 2.171 40.532 38.487 -0.209 0.000 1.487 185 N HN 0.497 nan 8.380 nan 0.000 0.475 186 T N -1.729 112.904 114.554 0.132 0.000 2.912 186 T HA 0.595 4.948 4.350 0.005 0.000 0.299 186 T C -3.096 171.813 174.700 0.350 0.000 1.052 186 T CA -2.018 60.191 62.100 0.182 0.000 0.996 186 T CB 2.330 71.257 68.868 0.098 0.000 1.070 186 T HN 0.151 nan 8.240 nan 0.000 0.465 187 P HA 0.338 nan 4.420 nan 0.000 0.271 187 P C 0.471 177.874 177.300 0.171 0.000 1.218 187 P CA -0.553 62.707 63.100 0.267 0.000 0.780 187 P CB 1.285 33.094 31.700 0.181 0.000 0.901 188 I N 0.684 121.337 120.570 0.138 0.000 2.400 188 I HA 0.024 4.197 4.170 0.005 0.000 0.248 188 I C 1.703 177.861 176.117 0.068 0.000 1.109 188 I CA 0.828 62.184 61.300 0.093 0.000 1.425 188 I CB -0.622 37.422 38.000 0.074 0.000 1.094 188 I HN 0.427 nan 8.210 nan 0.000 0.425 189 G N 0.830 109.665 108.800 0.059 0.000 2.599 189 G HA2 0.075 4.038 3.960 0.005 0.000 0.264 189 G HA3 0.075 4.038 3.960 0.005 0.000 0.264 189 G C 0.004 174.927 174.900 0.038 0.000 1.200 189 G CA 0.020 45.144 45.100 0.040 0.000 0.896 189 G HN 0.454 nan 8.290 nan 0.000 0.536 190 D N -1.376 119.041 120.400 0.027 0.000 2.350 190 D HA 0.189 4.832 4.640 0.005 0.000 0.213 190 D C 1.322 177.632 176.300 0.016 0.000 1.031 190 D CA 0.142 54.157 54.000 0.024 0.000 0.861 190 D CB 0.215 41.027 40.800 0.019 0.000 0.926 190 D HN 0.539 nan 8.370 nan 0.000 0.520 191 G N 1.497 110.303 108.800 0.010 0.000 2.544 191 G HA2 0.356 4.319 3.960 0.005 0.000 0.242 191 G HA3 0.356 4.319 3.960 0.005 0.000 0.242 191 G C -1.898 173.001 174.900 -0.002 0.000 1.247 191 G CA -1.045 44.054 45.100 -0.001 0.000 0.840 191 G HN 0.075 nan 8.290 nan 0.000 0.578 192 P HA 0.214 nan 4.420 nan 0.000 0.268 192 P C -0.038 177.247 177.300 -0.026 0.000 1.204 192 P CA -0.044 63.051 63.100 -0.009 0.000 0.768 192 P CB 1.197 32.889 31.700 -0.014 0.000 0.842 193 V N 0.906 120.814 119.914 -0.010 0.000 3.019 193 V HA 0.521 4.644 4.120 0.005 0.000 0.317 193 V C -0.063 176.029 176.094 -0.002 0.000 1.094 193 V CA -1.347 60.931 62.300 -0.037 0.000 1.000 193 V CB 1.595 33.416 31.823 -0.003 0.000 1.060 193 V HN 0.283 nan 8.190 nan 0.000 0.443 194 L N 2.718 123.923 121.223 -0.029 0.000 2.278 194 L HA 0.451 4.794 4.340 0.005 0.000 0.287 194 L C -0.460 176.460 176.870 0.083 0.000 1.072 194 L CA -0.233 54.593 54.840 -0.023 0.000 0.819 194 L CB 0.929 42.917 42.059 -0.118 0.000 1.176 194 L HN 0.499 nan 8.230 nan 0.000 0.435 195 L N 6.612 127.866 121.223 0.052 0.000 2.259 195 L HA 0.402 4.745 4.340 0.005 0.000 0.288 195 L C -1.793 175.123 176.870 0.077 0.000 1.051 195 L CA -1.713 53.159 54.840 0.054 0.000 0.824 195 L CB 0.705 42.782 42.059 0.030 0.000 1.206 195 L HN 0.415 nan 8.230 nan 0.000 0.429 196 P HA 0.224 nan 4.420 nan 0.000 0.276 196 P C -0.980 176.478 177.300 0.265 0.000 1.252 196 P CA -0.546 62.734 63.100 0.300 0.000 0.802 196 P CB 1.427 33.347 31.700 0.365 0.000 1.035 197 D N 0.325 120.900 120.400 0.292 0.000 2.387 197 D HA 0.170 4.813 4.640 0.005 0.000 0.251 197 D C 0.179 176.568 176.300 0.148 0.000 1.141 197 D CA -0.109 53.958 54.000 0.113 0.000 0.987 197 D CB 0.122 40.905 40.800 -0.028 0.000 1.116 197 D HN 0.239 nan 8.370 nan 0.000 0.491 198 N N 1.612 120.379 118.700 0.112 0.000 2.411 198 N HA 0.070 4.813 4.740 0.005 0.000 0.261 198 N C 0.057 175.686 175.510 0.198 0.000 1.248 198 N CA 0.476 53.609 53.050 0.138 0.000 0.885 198 N CB 0.112 38.664 38.487 0.108 0.000 1.062 198 N HN 0.464 nan 8.380 nan 0.000 0.471 199 H N -0.482 118.643 119.070 0.092 0.000 2.883 199 H HA 0.407 4.966 4.556 0.005 0.000 0.277 199 H C -1.369 174.051 175.328 0.153 0.000 1.451 199 H CA -0.858 55.224 56.048 0.058 0.000 1.157 199 H CB 0.747 30.455 29.762 -0.091 0.000 1.851 199 H HN 0.500 nan 8.280 nan 0.000 0.566 200 Y N -0.442 119.806 120.300 -0.087 0.000 2.588 200 Y HA 0.670 5.223 4.550 0.005 0.000 0.343 200 Y C -1.684 174.082 175.900 -0.224 0.000 1.065 200 Y CA -1.498 56.429 58.100 -0.289 0.000 1.038 200 Y CB 1.628 39.792 38.460 -0.493 0.000 1.297 200 Y HN 0.489 nan 8.280 nan 0.000 0.467 201 L N 2.967 124.104 121.223 -0.143 0.000 2.276 201 L HA 0.427 4.770 4.340 0.005 0.000 0.286 201 L C 0.061 176.834 176.870 -0.162 0.000 1.024 201 L CA -0.825 53.899 54.840 -0.195 0.000 0.826 201 L CB 1.723 43.665 42.059 -0.195 0.000 1.211 201 L HN 0.809 nan 8.230 nan 0.000 0.422 202 S N 2.329 117.963 115.700 -0.109 0.000 2.422 202 S HA 0.353 4.826 4.470 0.005 0.000 0.283 202 S C 0.006 174.519 174.600 -0.145 0.000 1.163 202 S CA -0.338 57.824 58.200 -0.064 0.000 1.054 202 S CB 0.191 63.407 63.200 0.026 0.000 0.967 202 S HN 0.579 nan 8.310 nan 0.000 0.499 203 T N 5.281 119.676 114.554 -0.266 0.000 2.855 203 T HA 0.455 4.808 4.350 0.005 0.000 0.281 203 T C -0.716 173.913 174.700 -0.117 0.000 1.007 203 T CA -0.620 61.322 62.100 -0.264 0.000 1.009 203 T CB 1.530 70.043 68.868 -0.591 0.000 0.983 203 T HN 0.689 nan 8.240 nan 0.000 0.455 204 Q N 1.493 121.309 119.800 0.026 0.000 2.304 204 Q HA 0.587 4.930 4.340 0.005 0.000 0.270 204 Q C -1.570 174.525 176.000 0.160 0.000 1.035 204 Q CA -0.534 55.340 55.803 0.120 0.000 0.781 204 Q CB 1.388 30.221 28.738 0.159 0.000 1.261 204 Q HN 0.708 nan 8.270 nan 0.000 0.444 205 S N 1.235 117.047 115.700 0.186 0.000 2.570 205 S HA 0.918 5.391 4.470 0.005 0.000 0.286 205 S C -1.514 173.166 174.600 0.132 0.000 1.099 205 S CA -0.685 57.600 58.200 0.141 0.000 0.913 205 S CB 1.958 65.234 63.200 0.127 0.000 1.085 205 S HN 0.690 nan 8.310 nan 0.000 0.480 206 A N 2.469 125.326 122.820 0.061 0.000 2.385 206 A HA 0.708 5.031 4.320 0.005 0.000 0.290 206 A C -1.119 176.450 177.584 -0.025 0.000 1.094 206 A CA -0.589 51.474 52.037 0.043 0.000 0.729 206 A CB 0.545 19.587 19.000 0.070 0.000 1.194 206 A HN 0.733 nan 8.150 nan 0.000 0.442 207 L N 2.439 123.609 121.223 -0.087 0.000 2.325 207 L HA 0.751 5.094 4.340 0.005 0.000 0.279 207 L C 0.577 177.407 176.870 -0.067 0.000 1.054 207 L CA -0.351 54.363 54.840 -0.210 0.000 0.804 207 L CB 1.791 43.465 42.059 -0.641 0.000 1.200 207 L HN 0.907 nan 8.230 nan 0.000 0.436 208 S N 1.605 117.354 115.700 0.081 0.000 2.705 208 S HA 0.691 5.164 4.470 0.005 0.000 0.280 208 S C -1.253 173.462 174.600 0.193 0.000 1.174 208 S CA -1.152 57.161 58.200 0.188 0.000 0.823 208 S CB 2.597 65.851 63.200 0.090 0.000 1.162 208 S HN 0.350 nan 8.310 nan 0.000 0.487 209 K N 0.852 121.324 120.400 0.120 0.000 2.328 209 K HA 0.501 4.824 4.320 0.005 0.000 0.246 209 K C -1.630 175.094 176.600 0.206 0.000 0.955 209 K CA -0.546 55.794 56.287 0.088 0.000 0.817 209 K CB 1.760 34.243 32.500 -0.029 0.000 1.208 209 K HN 0.801 nan 8.250 nan 0.000 0.432 210 D N 3.365 124.011 120.400 0.410 0.000 2.347 210 D HA 0.143 4.786 4.640 0.005 0.000 0.235 210 D C -1.364 174.960 176.300 0.041 0.000 1.149 210 D CA -2.121 51.936 54.000 0.094 0.000 0.850 210 D CB 1.188 41.935 40.800 -0.087 0.000 1.061 210 D HN 0.096 nan 8.370 nan 0.000 0.487 211 P HA -0.130 nan 4.420 nan 0.000 0.221 211 P C 0.362 177.649 177.300 -0.022 0.000 1.145 211 P CA 0.780 63.885 63.100 0.009 0.000 0.795 211 P CB 0.488 32.192 31.700 0.007 0.000 0.775 212 N N -0.381 118.287 118.700 -0.053 0.000 2.280 212 N HA 0.010 4.754 4.740 0.005 0.000 0.192 212 N C 0.346 175.791 175.510 -0.108 0.000 1.109 212 N CA 0.248 53.258 53.050 -0.066 0.000 0.855 212 N CB 0.180 38.633 38.487 -0.057 0.000 0.974 212 N HN 0.225 nan 8.380 nan 0.000 0.482 213 E N 1.209 121.296 120.200 -0.188 0.000 2.167 213 E HA 0.173 4.526 4.350 0.005 0.000 0.284 213 E C 0.351 176.841 176.600 -0.184 0.000 1.016 213 E CA -0.023 56.194 56.400 -0.304 0.000 0.817 213 E CB 0.858 30.107 29.700 -0.753 0.000 1.080 213 E HN -0.059 nan 8.360 nan 0.000 0.397 214 K N 3.045 123.384 120.400 -0.101 0.000 2.356 214 K HA 0.188 4.511 4.320 0.005 0.000 0.195 214 K C 0.293 176.902 176.600 0.015 0.000 1.037 214 K CA 0.094 56.365 56.287 -0.026 0.000 1.014 214 K CB 0.424 32.912 32.500 -0.020 0.000 0.815 214 K HN 0.308 nan 8.250 nan 0.000 0.507 215 R N 1.392 121.896 120.500 0.008 0.000 2.560 215 R HA 0.063 4.406 4.340 0.005 0.000 0.270 215 R C -0.304 176.117 176.300 0.202 0.000 1.074 215 R CA -0.585 55.563 56.100 0.080 0.000 1.140 215 R CB 0.424 30.763 30.300 0.065 0.000 1.073 215 R HN -0.068 nan 8.270 nan 0.000 0.527 216 D N 2.105 122.651 120.400 0.243 0.000 2.382 216 D HA -0.003 4.640 4.640 0.005 0.000 0.259 216 D C -0.457 176.126 176.300 0.472 0.000 1.224 216 D CA 0.615 54.833 54.000 0.364 0.000 0.894 216 D CB 0.282 41.292 40.800 0.350 0.000 1.127 216 D HN 0.502 nan 8.370 nan 0.000 0.487 217 H N 1.604 120.679 119.070 0.008 0.000 2.943 217 H HA 0.624 5.183 4.556 0.005 0.000 0.323 217 H C -1.479 173.245 175.328 -1.007 0.000 1.296 217 H CA -1.219 54.583 56.048 -0.409 0.000 1.155 217 H CB 1.141 30.788 29.762 -0.192 0.000 1.882 217 H HN 0.401 nan 8.280 nan 0.000 0.553 218 M N 1.987 121.050 119.600 -0.896 0.000 2.284 218 M HA 0.407 4.890 4.480 0.005 0.000 0.281 218 M C -2.197 174.034 176.300 -0.115 0.000 1.083 218 M CA -0.646 54.300 55.300 -0.590 0.000 0.965 218 M CB 1.902 34.099 32.600 -0.673 0.000 1.717 218 M HN 0.371 nan 8.290 nan 0.000 0.479 219 V N 5.145 125.042 119.914 -0.028 0.000 2.427 219 V HA 0.634 4.757 4.120 0.005 0.000 0.286 219 V C -0.903 175.185 176.094 -0.010 0.000 1.034 219 V CA -0.697 61.595 62.300 -0.015 0.000 0.893 219 V CB 1.550 33.384 31.823 0.018 0.000 0.982 219 V HN 0.774 nan 8.190 nan 0.000 0.452 220 L N 5.957 127.158 121.223 -0.037 0.000 2.385 220 L HA 0.769 5.112 4.340 0.005 0.000 0.273 220 L C -1.236 175.578 176.870 -0.092 0.000 0.990 220 L CA -0.488 54.334 54.840 -0.029 0.000 0.821 220 L CB 1.793 43.904 42.059 0.086 0.000 1.279 220 L HN 0.613 nan 8.230 nan 0.000 0.412 221 L N 4.200 125.363 121.223 -0.100 0.000 2.349 221 L HA 0.634 4.977 4.340 0.005 0.000 0.278 221 L C -1.020 175.721 176.870 -0.214 0.000 0.996 221 L CA 0.180 54.911 54.840 -0.181 0.000 0.825 221 L CB 1.546 43.539 42.059 -0.110 0.000 1.243 221 L HN 0.740 nan 8.230 nan 0.000 0.412 222 E N 4.210 124.194 120.200 -0.360 0.000 2.266 222 E HA 0.498 4.851 4.350 0.005 0.000 0.268 222 E C -1.730 174.547 176.600 -0.539 0.000 0.879 222 E CA -0.553 55.673 56.400 -0.289 0.000 0.762 222 E CB 2.234 31.852 29.700 -0.137 0.000 1.199 222 E HN 0.455 nan 8.360 nan 0.000 0.422 223 F N 1.329 121.277 119.950 -0.002 0.000 2.518 223 F HA 0.423 4.953 4.527 0.005 0.000 0.323 223 F C -0.509 175.275 175.800 -0.027 0.000 1.129 223 F CA -0.839 57.162 58.000 0.002 0.000 0.920 223 F CB 1.700 40.705 39.000 0.007 0.000 1.160 223 F HN 0.086 nan 8.300 nan 0.000 0.440 224 V N 2.337 122.330 119.914 0.132 0.000 2.638 224 V HA 0.627 4.750 4.120 0.005 0.000 0.306 224 V C -0.605 175.490 176.094 0.001 0.000 1.052 224 V CA -0.578 61.732 62.300 0.017 0.000 0.885 224 V CB 2.271 34.068 31.823 -0.044 0.000 0.999 224 V HN 0.786 nan 8.190 nan 0.000 0.424 225 T N 3.421 117.933 114.554 -0.069 0.000 2.881 225 T HA 0.710 5.064 4.350 0.005 0.000 0.290 225 T C -0.067 174.474 174.700 -0.265 0.000 1.000 225 T CA -0.334 61.690 62.100 -0.127 0.000 0.978 225 T CB 1.813 70.636 68.868 -0.076 0.000 0.997 225 T HN 0.948 nan 8.240 nan 0.000 0.443 226 A N 2.187 124.746 122.820 -0.436 0.000 2.354 226 A HA 0.897 5.220 4.320 0.005 0.000 0.269 226 A C 0.232 177.513 177.584 -0.504 0.000 1.109 226 A CA -0.326 51.342 52.037 -0.616 0.000 0.800 226 A CB 0.167 18.392 19.000 -1.293 0.000 1.045 226 A HN 1.232 nan 8.150 nan 0.000 0.489 227 A N 0.155 122.600 122.820 -0.624 0.000 2.568 227 A HA 0.834 5.157 4.320 0.005 0.000 0.291 227 A C 0.563 177.691 177.584 -0.761 0.000 1.159 227 A CA -0.017 51.628 52.037 -0.654 0.000 0.679 227 A CB 0.381 18.974 19.000 -0.678 0.000 1.285 227 A HN 2.584 nan 8.150 nan 0.000 0.428 228 G N -1.388 107.172 108.800 -0.400 0.000 2.253 228 G HA2 -0.071 3.892 3.960 0.005 0.000 0.209 228 G HA3 -0.071 3.892 3.960 0.005 0.000 0.209 228 G C -0.090 174.823 174.900 0.022 0.000 0.997 228 G CA 0.161 45.224 45.100 -0.061 0.000 0.640 228 G HN 1.019 nan 8.290 nan 0.000 0.496 229 I N 2.264 122.820 120.570 -0.023 0.000 2.465 229 I HA 0.462 4.635 4.170 0.005 0.000 0.291 229 I C 0.617 176.829 176.117 0.159 0.000 1.014 229 I CA -0.794 60.521 61.300 0.025 0.000 1.093 229 I CB 2.130 40.078 38.000 -0.086 0.000 1.267 229 I HN 0.062 nan 8.210 nan 0.000 0.431 230 T N 0.000 114.621 114.554 0.112 0.000 3.816 230 T HA 0.000 4.353 4.350 0.005 0.000 0.228 230 T CA 0.000 62.127 62.100 0.045 0.000 1.349 230 T CB 0.000 68.872 68.868 0.007 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658