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 1f1u_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNFVPTPSVP APDIVRCAYM EIVVTDLAKS REFYVDVLGL HVTEEDENTI DATA SEQUENCE YLRSLEEFIH HNLVLRQGPI AAVAAFAYRV KSPAEVDAAE AYYKELGCRT DATA SEQUENCE ERRKEGFTKG IGDSVRVEDP LGFPYEFFYE TEHVERLTQR YDLYSAGELV DATA SEQUENCE RLDHFNQVTP DVPRGRAYLE DLGFRVSEDI KDSDGVTYAA WMHRKQTVHD DATA SEQUENCE TALTGGNGPR MHHVAFATHE KHNIIQICDK MGALRISDRI ERGPGRHGVS DATA SEQUENCE NAFYLYILDP DGHRIEIYTQ DYYTGDPDNP TITWDVHDNQ RRDWWGNPVV DATA SEQUENCE PSWYTEASLV LDLDGNPQPV IV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.368 174.700 -0.554 0.000 1.109 2 T CA 0.000 61.798 62.100 -0.503 0.000 1.349 2 T CB 0.000 68.275 68.868 -0.988 0.000 0.612 3 N N 2.124 120.573 118.700 -0.420 0.000 2.521 3 N HA 0.437 5.197 4.740 0.033 0.000 0.236 3 N C -0.685 174.638 175.510 -0.312 0.000 1.067 3 N CA -0.394 52.496 53.050 -0.266 0.000 0.939 3 N CB 0.264 38.659 38.487 -0.153 0.000 1.201 3 N HN 0.330 nan 8.380 nan 0.000 0.511 4 F N 0.998 120.933 119.950 -0.024 0.000 2.418 4 F HA 0.137 4.684 4.527 0.033 0.000 0.341 4 F C 0.923 176.710 175.800 -0.021 0.000 1.120 4 F CA -0.759 57.232 58.000 -0.015 0.000 1.232 4 F CB 0.498 39.495 39.000 -0.006 0.000 1.175 4 F HN 0.047 nan 8.300 nan 0.000 0.569 5 V N 4.256 124.283 119.914 0.189 0.000 2.655 5 V HA 0.082 4.222 4.120 0.033 0.000 0.300 5 V C -1.807 174.346 176.094 0.098 0.000 1.044 5 V CA -1.376 60.980 62.300 0.093 0.000 1.095 5 V CB 0.150 32.030 31.823 0.095 0.000 0.952 5 V HN 0.560 nan 8.190 nan 0.000 0.485 6 P HA 0.114 nan 4.420 nan 0.000 0.267 6 P C -0.255 177.020 177.300 -0.043 0.000 1.200 6 P CA 0.042 63.137 63.100 -0.009 0.000 0.772 6 P CB 0.211 31.881 31.700 -0.051 0.000 0.855 7 T N 4.311 118.836 114.554 -0.048 0.000 2.723 7 T HA 0.304 4.674 4.350 0.033 0.000 0.297 7 T C -2.042 172.580 174.700 -0.131 0.000 0.925 7 T CA -1.029 61.033 62.100 -0.063 0.000 1.030 7 T CB -0.166 68.682 68.868 -0.033 0.000 0.905 7 T HN 0.287 nan 8.240 nan 0.000 0.502 8 P HA 0.085 nan 4.420 nan 0.000 0.269 8 P C 0.884 178.101 177.300 -0.139 0.000 1.217 8 P CA -0.302 62.618 63.100 -0.299 0.000 0.783 8 P CB 0.497 31.797 31.700 -0.666 0.000 0.898 9 S N -0.263 115.373 115.700 -0.106 0.000 2.515 9 S HA 0.028 4.518 4.470 0.033 0.000 0.231 9 S C 0.713 175.297 174.600 -0.027 0.000 0.987 9 S CA 0.243 58.411 58.200 -0.053 0.000 0.936 9 S CB -0.895 62.278 63.200 -0.045 0.000 0.766 9 S HN 0.337 nan 8.310 nan 0.000 0.528 10 V N -1.555 118.346 119.914 -0.022 0.000 2.850 10 V HA 0.677 4.817 4.120 0.033 0.000 0.315 10 V C -2.961 173.199 176.094 0.109 0.000 1.064 10 V CA -3.076 59.243 62.300 0.033 0.000 0.979 10 V CB 0.473 32.320 31.823 0.041 0.000 1.039 10 V HN -0.046 nan 8.190 nan 0.000 0.452 11 P HA 0.336 nan 4.420 nan 0.000 0.269 11 P C -0.127 177.196 177.300 0.038 0.000 1.209 11 P CA 0.205 63.338 63.100 0.055 0.000 0.776 11 P CB 0.363 32.059 31.700 -0.006 0.000 0.876 12 A N 5.033 127.788 122.820 -0.110 0.000 2.425 12 A HA 0.378 4.718 4.320 0.033 0.000 0.242 12 A C -1.921 175.426 177.584 -0.396 0.000 1.077 12 A CA -1.025 50.656 52.037 -0.593 0.000 0.781 12 A CB -1.176 17.466 19.000 -0.596 0.000 1.020 12 A HN 0.448 nan 8.150 nan 0.000 0.494 13 P HA 0.046 nan 4.420 nan 0.000 0.269 13 P C -0.837 176.309 177.300 -0.256 0.000 1.209 13 P CA -0.122 62.795 63.100 -0.305 0.000 0.776 13 P CB 0.515 31.975 31.700 -0.400 0.000 0.876 14 D N 2.779 123.082 120.400 -0.162 0.000 2.374 14 D HA 0.184 4.844 4.640 0.033 0.000 0.240 14 D C -0.144 176.085 176.300 -0.118 0.000 1.229 14 D CA -0.211 53.705 54.000 -0.140 0.000 0.895 14 D CB -0.449 40.296 40.800 -0.093 0.000 1.046 14 D HN 0.203 nan 8.370 nan 0.000 0.498 15 I N 4.001 124.465 120.570 -0.175 0.000 2.371 15 I HA 0.022 4.213 4.170 0.033 0.000 0.290 15 I C 1.562 177.581 176.117 -0.162 0.000 1.028 15 I CA -0.674 60.538 61.300 -0.148 0.000 1.345 15 I CB 1.916 39.765 38.000 -0.251 0.000 1.407 15 I HN 0.193 nan 8.210 nan 0.000 0.501 16 V N 5.995 125.862 119.914 -0.079 0.000 2.426 16 V HA 0.088 4.228 4.120 0.033 0.000 0.242 16 V C 0.606 176.665 176.094 -0.058 0.000 1.036 16 V CA 1.075 63.339 62.300 -0.060 0.000 1.044 16 V CB -0.515 31.299 31.823 -0.015 0.000 0.688 16 V HN 0.954 nan 8.190 nan 0.000 0.462 17 R N -1.443 119.046 120.500 -0.020 0.000 2.774 17 R HA 0.358 4.718 4.340 0.033 0.000 0.279 17 R C -0.869 175.474 176.300 0.073 0.000 1.022 17 R CA -0.502 55.602 56.100 0.007 0.000 0.855 17 R CB 0.643 30.930 30.300 -0.022 0.000 1.279 17 R HN 0.081 nan 8.270 nan 0.000 0.485 18 C N 0.894 120.169 119.300 -0.041 0.000 2.653 18 C HA 0.659 5.140 4.460 0.033 0.000 0.421 18 C C 1.219 176.048 174.990 -0.268 0.000 1.334 18 C CA 0.696 59.461 59.018 -0.422 0.000 1.885 18 C CB -0.113 27.112 27.740 -0.859 0.000 2.645 18 C HN 0.857 nan 8.230 nan 0.000 0.601 19 A N 3.862 126.593 122.820 -0.149 0.000 1.933 19 A HA 0.512 4.852 4.320 0.033 0.000 0.198 19 A C 0.073 177.788 177.584 0.218 0.000 1.617 19 A CA 0.714 52.796 52.037 0.076 0.000 1.039 19 A CB 0.046 19.232 19.000 0.310 0.000 1.066 19 A HN 1.541 nan 8.150 nan 0.000 0.484 20 Y N -3.203 117.170 120.300 0.122 0.000 2.713 20 Y HA 0.749 5.318 4.550 0.033 0.000 0.335 20 Y C -1.075 174.892 175.900 0.112 0.000 1.222 20 Y CA -1.456 56.723 58.100 0.131 0.000 1.061 20 Y CB 0.849 39.417 38.460 0.180 0.000 1.314 20 Y HN 0.139 nan 8.280 nan 0.000 0.453 21 M N 2.423 122.140 119.600 0.196 0.000 2.395 21 M HA 0.427 4.927 4.480 0.033 0.000 0.307 21 M C -1.647 174.639 176.300 -0.023 0.000 1.091 21 M CA -0.522 54.673 55.300 -0.174 0.000 0.919 21 M CB 2.231 34.653 32.600 -0.297 0.000 1.662 21 M HN 0.933 nan 8.290 nan 0.000 0.440 22 E N 5.297 125.410 120.200 -0.145 0.000 2.109 22 E HA 0.455 4.825 4.350 0.033 0.000 0.278 22 E C -1.636 174.818 176.600 -0.244 0.000 0.954 22 E CA -0.401 55.932 56.400 -0.111 0.000 0.779 22 E CB 0.957 30.645 29.700 -0.020 0.000 1.093 22 E HN 0.681 nan 8.360 nan 0.000 0.401 23 I N 4.674 125.086 120.570 -0.264 0.000 2.378 23 I HA 0.251 4.441 4.170 0.033 0.000 0.291 23 I C -0.415 175.577 176.117 -0.209 0.000 0.992 23 I CA -1.124 59.983 61.300 -0.323 0.000 1.154 23 I CB 1.871 39.636 38.000 -0.392 0.000 1.315 23 I HN 0.287 nan 8.210 nan 0.000 0.448 24 V N 6.957 126.787 119.914 -0.139 0.000 2.465 24 V HA 0.340 4.480 4.120 0.033 0.000 0.279 24 V C 0.151 176.284 176.094 0.065 0.000 1.045 24 V CA -0.521 61.753 62.300 -0.043 0.000 0.938 24 V CB 1.516 33.326 31.823 -0.022 0.000 0.986 24 V HN 0.547 nan 8.190 nan 0.000 0.467 25 V N 1.882 121.818 119.914 0.037 0.000 2.864 25 V HA 0.621 4.762 4.120 0.033 0.000 0.314 25 V C 0.805 176.912 176.094 0.021 0.000 1.073 25 V CA 0.166 62.508 62.300 0.068 0.000 0.956 25 V CB 1.639 33.504 31.823 0.069 0.000 1.023 25 V HN 0.854 nan 8.190 nan 0.000 0.435 26 T N -2.177 112.382 114.554 0.008 0.000 3.054 26 T HA 0.124 4.494 4.350 0.033 0.000 0.259 26 T C 0.416 175.111 174.700 -0.008 0.000 1.092 26 T CA 1.134 63.229 62.100 -0.009 0.000 1.121 26 T CB -0.116 68.738 68.868 -0.023 0.000 0.912 26 T HN 0.829 nan 8.240 nan 0.000 0.489 27 D N 0.326 120.724 120.400 -0.002 0.000 2.358 27 D HA 0.229 4.890 4.640 0.033 0.000 0.253 27 D C 0.659 176.966 176.300 0.012 0.000 1.288 27 D CA -0.593 53.407 54.000 -0.000 0.000 0.950 27 D CB 1.470 42.267 40.800 -0.005 0.000 1.197 27 D HN 0.048 nan 8.370 nan 0.000 0.550 28 L N 4.314 125.540 121.223 0.006 0.000 2.042 28 L HA -0.061 4.299 4.340 0.033 0.000 0.210 28 L C 2.127 179.012 176.870 0.024 0.000 1.076 28 L CA 2.507 57.353 54.840 0.009 0.000 0.749 28 L CB -0.369 41.682 42.059 -0.013 0.000 0.893 28 L HN 0.478 nan 8.230 nan 0.000 0.432 29 A N -0.902 121.929 122.820 0.018 0.000 1.902 29 A HA -0.184 4.156 4.320 0.033 0.000 0.217 29 A C 2.257 179.864 177.584 0.038 0.000 1.181 29 A CA 1.647 53.698 52.037 0.024 0.000 0.623 29 A CB -0.466 18.543 19.000 0.014 0.000 0.818 29 A HN 0.385 nan 8.150 nan 0.000 0.443 30 K N 0.218 120.639 120.400 0.034 0.000 2.097 30 K HA -0.024 4.316 4.320 0.033 0.000 0.205 30 K C 2.238 178.886 176.600 0.079 0.000 1.050 30 K CA 1.372 57.683 56.287 0.040 0.000 0.938 30 K CB -0.495 32.013 32.500 0.013 0.000 0.718 30 K HN 0.459 nan 8.250 nan 0.000 0.442 31 S N 0.937 116.699 115.700 0.103 0.000 2.383 31 S HA -0.101 4.389 4.470 0.033 0.000 0.227 31 S C 1.976 176.761 174.600 0.307 0.000 1.026 31 S CA 0.881 59.216 58.200 0.225 0.000 0.981 31 S CB -0.082 63.254 63.200 0.225 0.000 0.818 31 S HN 0.317 nan 8.310 nan 0.000 0.472 32 R N 1.374 121.976 120.500 0.171 0.000 2.096 32 R HA -0.111 4.249 4.340 0.033 0.000 0.235 32 R C 2.325 178.695 176.300 0.116 0.000 1.127 32 R CA 1.581 57.761 56.100 0.133 0.000 0.968 32 R CB -0.211 30.123 30.300 0.058 0.000 0.861 32 R HN 0.537 nan 8.270 nan 0.000 0.440 33 E N -0.562 119.697 120.200 0.097 0.000 2.110 33 E HA -0.234 4.136 4.350 0.033 0.000 0.193 33 E C 1.653 178.300 176.600 0.078 0.000 0.988 33 E CA 1.243 57.682 56.400 0.066 0.000 0.804 33 E CB -0.187 29.547 29.700 0.057 0.000 0.745 33 E HN 0.384 nan 8.360 nan 0.000 0.458 34 F N -0.078 119.834 119.950 -0.063 0.000 2.098 34 F HA -0.143 4.406 4.527 0.036 0.000 0.294 34 F C 1.634 177.301 175.800 -0.222 0.000 1.107 34 F CA 1.470 59.362 58.000 -0.180 0.000 1.234 34 F CB -0.357 38.466 39.000 -0.295 0.000 1.002 34 F HN 0.028 nan 8.300 nan 0.000 0.472 35 Y N -0.802 119.527 120.300 0.048 0.000 2.337 35 Y HA -0.066 4.504 4.550 0.033 0.000 0.293 35 Y C 2.224 178.001 175.900 -0.205 0.000 1.123 35 Y CA 1.325 59.351 58.100 -0.124 0.000 1.201 35 Y CB -0.524 37.933 38.460 -0.005 0.000 1.011 35 Y HN -0.072 nan 8.280 nan 0.000 0.545 36 V N -0.946 118.972 119.914 0.005 0.000 2.627 36 V HA -0.103 4.037 4.120 0.033 0.000 0.239 36 V C 1.528 177.552 176.094 -0.117 0.000 1.077 36 V CA 1.360 63.612 62.300 -0.080 0.000 1.103 36 V CB -0.289 31.509 31.823 -0.041 0.000 0.802 36 V HN 0.187 nan 8.190 nan 0.000 0.482 37 D N 0.407 120.758 120.400 -0.082 0.000 2.123 37 D HA -0.081 4.579 4.640 0.033 0.000 0.200 37 D C 2.115 178.341 176.300 -0.125 0.000 0.976 37 D CA 1.192 55.141 54.000 -0.084 0.000 0.831 37 D CB -0.032 40.742 40.800 -0.044 0.000 0.974 37 D HN 0.280 nan 8.370 nan 0.000 0.469 38 V N 0.920 120.728 119.914 -0.176 0.000 2.302 38 V HA -0.096 4.044 4.120 0.033 0.000 0.243 38 V C 2.489 178.404 176.094 -0.300 0.000 1.036 38 V CA 0.985 63.144 62.300 -0.235 0.000 1.020 38 V CB -0.300 31.334 31.823 -0.315 0.000 0.657 38 V HN 0.133 nan 8.190 nan 0.000 0.453 39 L N 0.153 121.131 121.223 -0.409 0.000 2.418 39 L HA 0.271 4.631 4.340 0.033 0.000 0.218 39 L C 1.802 178.480 176.870 -0.318 0.000 1.125 39 L CA 0.957 55.561 54.840 -0.394 0.000 0.835 39 L CB -0.447 41.311 42.059 -0.501 0.000 0.953 39 L HN 0.617 nan 8.230 nan 0.000 0.454 40 G N 0.651 109.278 108.800 -0.290 0.000 2.143 40 G HA2 -0.275 3.705 3.960 0.033 0.000 0.249 40 G HA3 -0.275 3.705 3.960 0.033 0.000 0.249 40 G C 0.269 174.881 174.900 -0.479 0.000 0.981 40 G CA -0.162 44.740 45.100 -0.330 0.000 0.665 40 G HN 0.202 nan 8.290 nan 0.000 0.528 41 L N 1.153 122.144 121.223 -0.387 0.000 2.483 41 L HA 0.297 4.657 4.340 0.033 0.000 0.275 41 L C 1.009 177.613 176.870 -0.444 0.000 1.220 41 L CA -0.538 54.069 54.840 -0.388 0.000 0.833 41 L CB 0.351 42.253 42.059 -0.260 0.000 1.102 41 L HN 0.196 nan 8.230 nan 0.000 0.490 42 H N 1.563 120.574 119.070 -0.099 0.000 2.527 42 H HA 0.197 4.772 4.556 0.031 0.000 0.321 42 H C -0.547 174.746 175.328 -0.059 0.000 1.087 42 H CA -0.644 55.362 56.048 -0.071 0.000 1.337 42 H CB 1.521 31.243 29.762 -0.067 0.000 1.440 42 H HN 0.203 nan 8.280 nan 0.000 0.490 43 V N 4.421 124.352 119.914 0.028 0.000 2.439 43 V HA -0.062 4.078 4.120 0.033 0.000 0.271 43 V C 1.278 177.377 176.094 0.009 0.000 1.040 43 V CA 0.230 62.537 62.300 0.012 0.000 1.002 43 V CB 0.908 32.734 31.823 0.005 0.000 1.000 43 V HN 0.899 nan 8.190 nan 0.000 0.477 44 T N 4.418 118.957 114.554 -0.026 0.000 2.770 44 T HA 0.009 4.379 4.350 0.033 0.000 0.258 44 T C 0.517 175.171 174.700 -0.077 0.000 1.039 44 T CA 1.281 63.308 62.100 -0.122 0.000 1.143 44 T CB 0.020 68.679 68.868 -0.349 0.000 0.866 44 T HN 0.937 nan 8.240 nan 0.000 0.428 45 E N 0.423 120.626 120.200 0.005 0.000 2.416 45 E HA 0.520 4.890 4.350 0.033 0.000 0.280 45 E C -1.723 174.977 176.600 0.166 0.000 1.055 45 E CA -1.094 55.339 56.400 0.054 0.000 0.825 45 E CB 1.646 31.357 29.700 0.019 0.000 1.312 45 E HN 0.421 nan 8.360 nan 0.000 0.452 46 E N 0.671 120.948 120.200 0.128 0.000 2.401 46 E HA 0.512 4.882 4.350 0.033 0.000 0.280 46 E C -1.657 174.993 176.600 0.083 0.000 1.039 46 E CA -0.827 55.647 56.400 0.123 0.000 0.814 46 E CB 1.866 31.597 29.700 0.052 0.000 1.275 46 E HN 0.600 nan 8.360 nan 0.000 0.448 47 D N -0.503 119.937 120.400 0.066 0.000 2.798 47 D HA 0.155 4.815 4.640 0.033 0.000 0.308 47 D C 0.293 176.604 176.300 0.017 0.000 1.187 47 D CA -0.601 53.423 54.000 0.040 0.000 1.033 47 D CB 0.264 41.093 40.800 0.050 0.000 1.445 47 D HN 0.499 nan 8.370 nan 0.000 0.550 48 E N -0.783 119.424 120.200 0.012 0.000 2.209 48 E HA -0.100 4.270 4.350 0.033 0.000 0.196 48 E C 0.604 177.200 176.600 -0.007 0.000 0.993 48 E CA 0.985 57.387 56.400 0.003 0.000 0.819 48 E CB -0.255 29.447 29.700 0.003 0.000 0.745 48 E HN 0.308 nan 8.360 nan 0.000 0.477 49 N N -0.161 118.533 118.700 -0.010 0.000 2.181 49 N HA 0.065 4.825 4.740 0.033 0.000 0.207 49 N C -0.528 174.947 175.510 -0.058 0.000 1.182 49 N CA 0.384 53.419 53.050 -0.026 0.000 0.893 49 N CB 1.583 40.061 38.487 -0.016 0.000 1.032 49 N HN -0.047 nan 8.380 nan 0.000 0.513 50 T N 0.838 115.351 114.554 -0.068 0.000 2.982 50 T HA 0.545 4.916 4.350 0.033 0.000 0.321 50 T C -0.570 174.013 174.700 -0.196 0.000 1.229 50 T CA -0.426 61.567 62.100 -0.178 0.000 1.044 50 T CB 2.220 70.979 68.868 -0.182 0.000 1.184 50 T HN -0.121 nan 8.240 nan 0.000 0.477 51 I N 2.324 122.691 120.570 -0.339 0.000 2.498 51 I HA 0.441 4.631 4.170 0.033 0.000 0.290 51 I C -1.403 174.445 176.117 -0.447 0.000 1.032 51 I CA -1.025 60.130 61.300 -0.242 0.000 1.073 51 I CB 1.893 39.803 38.000 -0.150 0.000 1.251 51 I HN 0.619 nan 8.210 nan 0.000 0.426 52 Y N 6.323 126.540 120.300 -0.137 0.000 2.328 52 Y HA 0.617 5.187 4.550 0.033 0.000 0.337 52 Y C -0.309 175.512 175.900 -0.133 0.000 0.966 52 Y CA -0.551 57.438 58.100 -0.185 0.000 1.136 52 Y CB 1.356 39.735 38.460 -0.134 0.000 1.170 52 Y HN 0.269 nan 8.280 nan 0.000 0.470 53 L N 4.984 126.200 121.223 -0.011 0.000 2.354 53 L HA 0.764 5.124 4.340 0.033 0.000 0.269 53 L C -0.445 176.460 176.870 0.058 0.000 1.005 53 L CA -1.108 53.728 54.840 -0.007 0.000 0.819 53 L CB 2.407 44.418 42.059 -0.079 0.000 1.311 53 L HN 0.640 nan 8.230 nan 0.000 0.423 54 R N 0.056 120.589 120.500 0.055 0.000 2.774 54 R HA 0.700 5.060 4.340 0.033 0.000 0.272 54 R C -0.878 175.488 176.300 0.111 0.000 1.000 54 R CA -0.732 55.422 56.100 0.089 0.000 0.906 54 R CB 1.769 32.089 30.300 0.034 0.000 1.227 54 R HN 0.628 nan 8.270 nan 0.000 0.468 55 S N 0.941 116.724 115.700 0.138 0.000 2.645 55 S HA 0.110 4.600 4.470 0.033 0.000 0.266 55 S C 1.095 175.748 174.600 0.088 0.000 1.258 55 S CA -0.807 57.469 58.200 0.127 0.000 0.990 55 S CB 0.939 64.263 63.200 0.208 0.000 0.967 55 S HN 0.675 nan 8.310 nan 0.000 0.556 56 L N 0.624 121.876 121.223 0.049 0.000 2.042 56 L HA -0.019 4.341 4.340 0.033 0.000 0.210 56 L C 1.943 178.780 176.870 -0.056 0.000 1.076 56 L CA 1.893 56.695 54.840 -0.063 0.000 0.749 56 L CB -0.632 41.394 42.059 -0.055 0.000 0.893 56 L HN 0.861 nan 8.230 nan 0.000 0.432 57 E N -0.867 119.336 120.200 0.005 0.000 2.419 57 E HA 0.024 4.394 4.350 0.033 0.000 0.190 57 E C -0.132 176.508 176.600 0.065 0.000 1.040 57 E CA -0.204 56.220 56.400 0.039 0.000 0.900 57 E CB 0.243 29.987 29.700 0.074 0.000 1.054 57 E HN 0.311 nan 8.360 nan 0.000 0.462 58 E N 0.330 120.548 120.200 0.031 0.000 2.301 58 E HA 0.095 4.465 4.350 0.033 0.000 0.275 58 E C -0.073 176.527 176.600 0.001 0.000 1.030 58 E CA -0.354 56.043 56.400 -0.005 0.000 0.852 58 E CB 0.477 30.154 29.700 -0.038 0.000 1.060 58 E HN 0.136 nan 8.360 nan 0.000 0.401 59 F N 4.004 123.900 119.950 -0.091 0.000 2.752 59 F HA 0.341 4.887 4.527 0.032 0.000 0.310 59 F C 0.565 176.263 175.800 -0.170 0.000 1.097 59 F CA -0.680 57.235 58.000 -0.143 0.000 1.238 59 F CB -0.600 38.273 39.000 -0.212 0.000 1.061 59 F HN 0.372 nan 8.300 nan 0.000 0.591 60 I N -0.758 119.235 120.570 -0.962 0.000 3.269 60 I HA 0.111 4.301 4.170 0.033 0.000 0.287 60 I C 2.124 178.089 176.117 -0.255 0.000 1.152 60 I CA -0.351 60.605 61.300 -0.574 0.000 1.263 60 I CB 0.205 37.894 38.000 -0.519 0.000 1.439 60 I HN 0.111 nan 8.210 nan 0.000 0.637 61 H N 1.632 120.519 119.070 -0.304 0.000 2.353 61 H HA -0.103 4.473 4.556 0.034 0.000 0.300 61 H C -0.116 175.135 175.328 -0.128 0.000 1.090 61 H CA 1.987 57.906 56.048 -0.216 0.000 1.327 61 H CB 0.169 29.785 29.762 -0.244 0.000 1.383 61 H HN 0.816 nan 8.280 nan 0.000 0.508 62 H N -3.151 115.877 119.070 -0.071 0.000 3.003 62 H HA 0.162 4.738 4.556 0.033 0.000 0.327 62 H C -0.636 174.683 175.328 -0.014 0.000 1.353 62 H CA -0.593 55.416 56.048 -0.066 0.000 1.142 62 H CB 0.532 30.302 29.762 0.014 0.000 1.864 62 H HN 0.033 nan 8.280 nan 0.000 0.529 63 N N -0.275 118.566 118.700 0.234 0.000 2.273 63 N HA 0.277 5.037 4.740 0.033 0.000 0.192 63 N C -0.459 175.257 175.510 0.343 0.000 1.132 63 N CA 0.021 53.241 53.050 0.284 0.000 0.887 63 N CB 1.293 39.967 38.487 0.312 0.000 1.048 63 N HN 0.234 nan 8.380 nan 0.000 0.490 64 L N 1.159 122.525 121.223 0.240 0.000 2.455 64 L HA 0.541 4.901 4.340 0.033 0.000 0.264 64 L C -1.340 175.442 176.870 -0.148 0.000 0.968 64 L CA -0.931 53.956 54.840 0.079 0.000 0.827 64 L CB 2.890 44.939 42.059 -0.016 0.000 1.317 64 L HN -0.232 nan 8.230 nan 0.000 0.407 65 V N 4.118 123.881 119.914 -0.252 0.000 2.409 65 V HA 0.446 4.586 4.120 0.033 0.000 0.291 65 V C -0.135 175.715 176.094 -0.407 0.000 1.020 65 V CA -0.447 61.544 62.300 -0.515 0.000 0.848 65 V CB 1.904 33.394 31.823 -0.556 0.000 0.990 65 V HN 0.481 nan 8.190 nan 0.000 0.430 66 L N 5.614 126.578 121.223 -0.431 0.000 2.272 66 L HA 0.650 5.010 4.340 0.033 0.000 0.289 66 L C 0.106 176.810 176.870 -0.277 0.000 1.032 66 L CA -0.356 54.292 54.840 -0.320 0.000 0.810 66 L CB 1.256 43.144 42.059 -0.285 0.000 1.205 66 L HN 0.577 nan 8.230 nan 0.000 0.422 67 R N 2.757 123.137 120.500 -0.199 0.000 2.480 67 R HA 0.288 4.648 4.340 0.033 0.000 0.306 67 R C -0.594 175.654 176.300 -0.086 0.000 0.958 67 R CA -0.787 55.223 56.100 -0.150 0.000 0.861 67 R CB 1.809 32.028 30.300 -0.135 0.000 1.171 67 R HN 0.549 nan 8.270 nan 0.000 0.445 68 Q N 2.164 121.926 119.800 -0.065 0.000 2.337 68 Q HA 0.419 4.779 4.340 0.033 0.000 0.270 68 Q C -0.794 175.189 176.000 -0.028 0.000 1.002 68 Q CA 0.647 56.428 55.803 -0.036 0.000 0.888 68 Q CB 1.388 30.109 28.738 -0.029 0.000 1.222 68 Q HN 0.797 nan 8.270 nan 0.000 0.400 69 G N 3.055 111.844 108.800 -0.018 0.000 2.608 69 G HA2 0.396 4.377 3.960 0.033 0.000 0.291 69 G HA3 0.396 4.377 3.960 0.033 0.000 0.291 69 G C -2.454 172.440 174.900 -0.010 0.000 1.425 69 G CA -0.629 44.463 45.100 -0.014 0.000 0.787 69 G HN 0.534 nan 8.290 nan 0.000 0.484 70 P HA 0.127 nan 4.420 nan 0.000 0.220 70 P C 0.430 177.722 177.300 -0.013 0.000 1.152 70 P CA 0.801 63.894 63.100 -0.012 0.000 0.812 70 P CB 0.739 32.433 31.700 -0.011 0.000 0.792 71 I N 0.017 120.581 120.570 -0.010 0.000 2.418 71 I HA 0.385 4.575 4.170 0.033 0.000 0.287 71 I C 0.066 176.186 176.117 0.006 0.000 1.008 71 I CA -1.435 59.859 61.300 -0.010 0.000 1.104 71 I CB 2.010 40.002 38.000 -0.013 0.000 1.264 71 I HN -0.161 nan 8.210 nan 0.000 0.438 72 A N 5.363 128.185 122.820 0.003 0.000 2.524 72 A HA 0.717 5.057 4.320 0.033 0.000 0.250 72 A C 0.185 177.845 177.584 0.127 0.000 1.078 72 A CA 0.360 52.434 52.037 0.061 0.000 0.761 72 A CB 0.099 19.042 19.000 -0.094 0.000 1.012 72 A HN 0.996 nan 8.150 nan 0.000 0.500 73 A N 1.824 124.774 122.820 0.217 0.000 2.544 73 A HA 0.570 4.910 4.320 0.033 0.000 0.291 73 A C -1.179 176.376 177.584 -0.047 0.000 1.055 73 A CA -0.426 51.683 52.037 0.120 0.000 0.651 73 A CB 0.383 19.400 19.000 0.027 0.000 1.296 73 A HN 1.321 nan 8.150 nan 0.000 0.431 74 V N 1.378 121.229 119.914 -0.105 0.000 2.370 74 V HA 0.530 4.670 4.120 0.033 0.000 0.279 74 V C 1.245 177.243 176.094 -0.161 0.000 1.029 74 V CA 0.475 62.624 62.300 -0.252 0.000 0.870 74 V CB 0.918 32.507 31.823 -0.390 0.000 0.984 74 V HN 1.517 nan 8.190 nan 0.000 0.451 75 A N 4.222 126.934 122.820 -0.179 0.000 2.021 75 A HA 0.698 5.038 4.320 0.033 0.000 0.216 75 A C 1.000 178.516 177.584 -0.114 0.000 1.163 75 A CA 1.000 52.970 52.037 -0.112 0.000 0.676 75 A CB 0.125 19.070 19.000 -0.092 0.000 0.818 75 A HN 1.277 nan 8.150 nan 0.000 0.453 76 A N -1.453 121.244 122.820 -0.205 0.000 2.577 76 A HA 0.611 4.951 4.320 0.033 0.000 0.297 76 A C -1.645 175.684 177.584 -0.425 0.000 1.060 76 A CA -0.553 51.371 52.037 -0.188 0.000 0.697 76 A CB 0.418 19.286 19.000 -0.220 0.000 1.281 76 A HN 0.225 nan 8.150 nan 0.000 0.402 77 F N 1.306 120.968 119.950 -0.480 0.000 2.375 77 F HA 0.654 5.201 4.527 0.033 0.000 0.361 77 F C 0.721 176.027 175.800 -0.824 0.000 1.117 77 F CA -0.313 57.128 58.000 -0.932 0.000 1.037 77 F CB 2.035 40.475 39.000 -0.932 0.000 1.192 77 F HN 0.767 nan 8.300 nan 0.000 0.452 78 A N 4.041 126.463 122.820 -0.664 0.000 2.304 78 A HA 0.761 5.101 4.320 0.033 0.000 0.323 78 A C -1.660 175.664 177.584 -0.433 0.000 1.195 78 A CA -0.485 51.194 52.037 -0.597 0.000 0.826 78 A CB 0.348 18.668 19.000 -1.135 0.000 1.184 78 A HN 0.649 nan 8.150 nan 0.000 0.496 79 Y N 0.730 120.887 120.300 -0.238 0.000 2.393 79 Y HA 0.555 5.125 4.550 0.033 0.000 0.341 79 Y C 0.629 176.334 175.900 -0.326 0.000 0.988 79 Y CA -0.473 57.516 58.100 -0.184 0.000 1.078 79 Y CB 1.680 40.034 38.460 -0.177 0.000 1.203 79 Y HN 0.769 nan 8.280 nan 0.000 0.453 80 R N 2.701 123.037 120.500 -0.274 0.000 2.308 80 R HA 0.607 4.967 4.340 0.033 0.000 0.305 80 R C -0.747 175.424 176.300 -0.215 0.000 1.053 80 R CA -0.545 55.154 56.100 -0.668 0.000 0.957 80 R CB 0.627 30.583 30.300 -0.574 0.000 1.022 80 R HN 0.650 nan 8.270 nan 0.000 0.461 81 V N 1.300 121.126 119.914 -0.146 0.000 3.211 81 V HA 0.381 4.521 4.120 0.033 0.000 0.319 81 V C 0.902 177.067 176.094 0.117 0.000 1.096 81 V CA -0.678 61.641 62.300 0.032 0.000 1.029 81 V CB 1.768 33.647 31.823 0.093 0.000 1.137 81 V HN 0.867 nan 8.190 nan 0.000 0.453 82 K N 0.247 120.697 120.400 0.083 0.000 2.296 82 K HA 0.164 4.504 4.320 0.033 0.000 0.200 82 K C 0.613 177.268 176.600 0.091 0.000 1.048 82 K CA 1.031 57.381 56.287 0.105 0.000 0.966 82 K CB 0.119 32.632 32.500 0.021 0.000 0.754 82 K HN 1.090 nan 8.250 nan 0.000 0.466 83 S N -2.387 113.286 115.700 -0.045 0.000 2.615 83 S HA 0.299 4.789 4.470 0.033 0.000 0.269 83 S C -2.660 171.727 174.600 -0.354 0.000 1.161 83 S CA -1.243 56.666 58.200 -0.486 0.000 0.817 83 S CB 1.634 64.663 63.200 -0.284 0.000 1.131 83 S HN -0.251 nan 8.310 nan 0.000 0.467 84 P HA -0.009 nan 4.420 nan 0.000 0.216 84 P C 1.624 178.909 177.300 -0.026 0.000 1.150 84 P CA 2.289 65.325 63.100 -0.108 0.000 0.837 84 P CB -0.250 31.388 31.700 -0.103 0.000 0.786 85 A N 0.020 122.799 122.820 -0.067 0.000 2.024 85 A HA -0.213 4.127 4.320 0.033 0.000 0.220 85 A C 2.004 179.584 177.584 -0.007 0.000 1.164 85 A CA 1.508 53.529 52.037 -0.027 0.000 0.643 85 A CB -0.946 18.029 19.000 -0.042 0.000 0.806 85 A HN 0.112 nan 8.150 nan 0.000 0.451 86 E N -0.151 120.041 120.200 -0.012 0.000 2.347 86 E HA -0.043 4.327 4.350 0.033 0.000 0.196 86 E C 2.032 178.655 176.600 0.038 0.000 1.008 86 E CA 0.863 57.260 56.400 -0.005 0.000 0.852 86 E CB -0.444 29.248 29.700 -0.014 0.000 0.783 86 E HN 0.458 nan 8.360 nan 0.000 0.505 87 V N 1.969 121.944 119.914 0.101 0.000 2.358 87 V HA -0.212 3.928 4.120 0.033 0.000 0.246 87 V C 1.811 177.982 176.094 0.129 0.000 1.047 87 V CA 1.776 64.175 62.300 0.165 0.000 1.035 87 V CB -0.383 31.570 31.823 0.218 0.000 0.658 87 V HN 0.128 nan 8.190 nan 0.000 0.452 88 D N 0.728 121.183 120.400 0.092 0.000 2.117 88 D HA -0.138 4.522 4.640 0.033 0.000 0.197 88 D C 2.246 178.586 176.300 0.066 0.000 0.987 88 D CA 1.687 55.735 54.000 0.080 0.000 0.829 88 D CB -0.221 40.612 40.800 0.055 0.000 0.961 88 D HN 0.454 nan 8.370 nan 0.000 0.460 89 A N 1.250 124.089 122.820 0.032 0.000 1.902 89 A HA -0.044 4.296 4.320 0.033 0.000 0.217 89 A C 2.353 179.940 177.584 0.005 0.000 1.181 89 A CA 2.117 54.159 52.037 0.008 0.000 0.623 89 A CB -0.618 18.359 19.000 -0.039 0.000 0.818 89 A HN 0.240 nan 8.150 nan 0.000 0.443 90 A N -0.307 122.494 122.820 -0.032 0.000 1.877 90 A HA -0.199 4.141 4.320 0.033 0.000 0.216 90 A C 2.037 179.743 177.584 0.203 0.000 1.186 90 A CA 1.858 53.858 52.037 -0.063 0.000 0.620 90 A CB -0.591 18.277 19.000 -0.221 0.000 0.822 90 A HN 0.672 nan 8.150 nan 0.000 0.443 91 E N -0.194 120.124 120.200 0.197 0.000 2.058 91 E HA -0.150 4.220 4.350 0.033 0.000 0.194 91 E C 2.116 178.836 176.600 0.200 0.000 0.997 91 E CA 1.156 57.692 56.400 0.226 0.000 0.801 91 E CB -0.268 29.539 29.700 0.178 0.000 0.746 91 E HN 0.537 nan 8.360 nan 0.000 0.450 92 A N 0.022 122.930 122.820 0.146 0.000 1.930 92 A HA -0.187 4.153 4.320 0.033 0.000 0.217 92 A C 2.011 179.664 177.584 0.115 0.000 1.175 92 A CA 1.372 53.475 52.037 0.110 0.000 0.627 92 A CB -0.852 18.195 19.000 0.078 0.000 0.815 92 A HN 0.565 nan 8.150 nan 0.000 0.443 93 Y N -1.069 119.210 120.300 -0.035 0.000 2.114 93 Y HA -0.258 4.312 4.550 0.034 0.000 0.284 93 Y C 2.210 178.011 175.900 -0.165 0.000 1.143 93 Y CA 2.204 60.216 58.100 -0.147 0.000 1.135 93 Y CB -0.402 37.897 38.460 -0.269 0.000 0.980 93 Y HN 0.372 nan 8.280 nan 0.000 0.499 94 Y N 0.315 120.755 120.300 0.234 0.000 2.293 94 Y HA -0.160 4.410 4.550 0.033 0.000 0.291 94 Y C 2.336 178.279 175.900 0.071 0.000 1.137 94 Y CA 1.574 59.772 58.100 0.163 0.000 1.202 94 Y CB -0.317 38.273 38.460 0.215 0.000 0.990 94 Y HN 0.041 nan 8.280 nan 0.000 0.537 95 K N 0.097 120.612 120.400 0.191 0.000 2.097 95 K HA -0.227 4.113 4.320 0.033 0.000 0.206 95 K C 2.012 178.632 176.600 0.033 0.000 1.049 95 K CA 1.545 57.896 56.287 0.106 0.000 0.933 95 K CB -0.128 32.429 32.500 0.094 0.000 0.717 95 K HN 0.361 nan 8.250 nan 0.000 0.442 96 E N 0.994 121.182 120.200 -0.021 0.000 2.150 96 E HA -0.136 4.234 4.350 0.033 0.000 0.193 96 E C 1.547 178.088 176.600 -0.098 0.000 0.985 96 E CA 0.598 56.952 56.400 -0.076 0.000 0.814 96 E CB 0.105 29.724 29.700 -0.135 0.000 0.752 96 E HN 0.246 nan 8.360 nan 0.000 0.466 97 L N -0.298 120.854 121.223 -0.118 0.000 2.610 97 L HA 0.087 4.447 4.340 0.033 0.000 0.232 97 L C 1.338 178.194 176.870 -0.024 0.000 1.149 97 L CA 0.485 55.266 54.840 -0.097 0.000 0.872 97 L CB -0.068 41.927 42.059 -0.108 0.000 0.992 97 L HN 0.389 nan 8.230 nan 0.000 0.447 98 G N -0.629 108.173 108.800 0.004 0.000 2.160 98 G HA2 -0.266 3.714 3.960 0.033 0.000 0.251 98 G HA3 -0.266 3.714 3.960 0.033 0.000 0.251 98 G C 0.192 175.116 174.900 0.040 0.000 1.008 98 G CA 0.047 45.156 45.100 0.016 0.000 0.724 98 G HN 0.355 nan 8.290 nan 0.000 0.514 99 C N 0.059 119.412 119.300 0.088 0.000 2.398 99 C HA 0.658 5.139 4.460 0.033 0.000 0.364 99 C C 1.304 176.350 174.990 0.094 0.000 1.219 99 C CA -0.917 58.161 59.018 0.101 0.000 2.312 99 C CB 1.065 28.925 27.740 0.199 0.000 2.428 99 C HN 0.646 nan 8.230 nan 0.000 0.564 100 R N 1.488 122.022 120.500 0.057 0.000 2.489 100 R HA 0.348 4.708 4.340 0.033 0.000 0.287 100 R C 0.137 176.481 176.300 0.074 0.000 1.053 100 R CA 0.575 56.708 56.100 0.056 0.000 1.036 100 R CB 0.449 30.768 30.300 0.031 0.000 0.966 100 R HN 0.983 nan 8.270 nan 0.000 0.432 101 T N 0.395 115.008 114.554 0.097 0.000 2.907 101 T HA 0.420 4.790 4.350 0.033 0.000 0.292 101 T C -0.809 173.977 174.700 0.143 0.000 1.043 101 T CA -0.940 61.234 62.100 0.123 0.000 1.003 101 T CB 2.025 70.990 68.868 0.162 0.000 1.084 101 T HN 0.670 nan 8.240 nan 0.000 0.483 102 E N 0.688 121.006 120.200 0.196 0.000 2.278 102 E HA 0.501 4.871 4.350 0.033 0.000 0.272 102 E C -1.277 175.548 176.600 0.376 0.000 0.890 102 E CA -0.811 55.751 56.400 0.270 0.000 0.770 102 E CB 1.928 31.830 29.700 0.336 0.000 1.212 102 E HN 0.682 nan 8.360 nan 0.000 0.415 103 R N 3.318 123.978 120.500 0.266 0.000 2.387 103 R HA 0.459 4.819 4.340 0.033 0.000 0.314 103 R C -1.057 175.304 176.300 0.102 0.000 0.958 103 R CA -0.431 55.814 56.100 0.241 0.000 0.846 103 R CB 1.057 31.460 30.300 0.173 0.000 1.147 103 R HN 0.432 nan 8.270 nan 0.000 0.447 104 R N 4.073 124.593 120.500 0.033 0.000 2.435 104 R HA 0.233 4.593 4.340 0.033 0.000 0.308 104 R C 0.238 176.512 176.300 -0.044 0.000 0.975 104 R CA -0.897 55.099 56.100 -0.174 0.000 0.867 104 R CB 1.536 31.445 30.300 -0.652 0.000 1.171 104 R HN 0.536 nan 8.270 nan 0.000 0.470 105 K N 1.267 121.659 120.400 -0.012 0.000 2.152 105 K HA -0.136 4.204 4.320 0.033 0.000 0.206 105 K C 0.584 177.191 176.600 0.011 0.000 1.048 105 K CA 1.369 57.671 56.287 0.024 0.000 0.933 105 K CB 0.410 32.922 32.500 0.019 0.000 0.721 105 K HN 0.481 nan 8.250 nan 0.000 0.447 106 E N 0.004 120.180 120.200 -0.040 0.000 2.465 106 E HA 0.173 4.544 4.350 0.033 0.000 0.195 106 E C 0.592 177.157 176.600 -0.060 0.000 1.028 106 E CA 0.039 56.414 56.400 -0.043 0.000 0.899 106 E CB 0.280 29.947 29.700 -0.056 0.000 1.032 106 E HN 0.346 nan 8.360 nan 0.000 0.468 107 G N 0.535 109.298 108.800 -0.062 0.000 2.746 107 G HA2 -0.258 3.722 3.960 0.033 0.000 0.685 107 G HA3 -0.258 3.722 3.960 0.033 0.000 0.685 107 G C -0.012 174.816 174.900 -0.119 0.000 1.350 107 G CA -0.504 44.594 45.100 -0.004 0.000 0.837 107 G HN 0.149 nan 8.290 nan 0.000 0.564 108 F N 0.711 120.696 119.950 0.059 0.000 2.678 108 F HA 0.337 4.884 4.527 0.034 0.000 0.291 108 F C 1.925 177.760 175.800 0.059 0.000 1.123 108 F CA 1.088 59.126 58.000 0.063 0.000 1.395 108 F CB 0.694 39.747 39.000 0.089 0.000 1.121 108 F HN 0.833 nan 8.300 nan 0.000 0.592 109 T N -2.167 112.529 114.554 0.237 0.000 2.907 109 T HA 0.375 4.745 4.350 0.033 0.000 0.292 109 T C -0.591 174.120 174.700 0.018 0.000 1.043 109 T CA -1.056 61.139 62.100 0.158 0.000 1.003 109 T CB 2.404 71.357 68.868 0.141 0.000 1.084 109 T HN -0.053 nan 8.240 nan 0.000 0.483 110 K N 0.375 120.739 120.400 -0.060 0.000 2.414 110 K HA 0.397 4.737 4.320 0.033 0.000 0.272 110 K C 1.454 177.633 176.600 -0.701 0.000 0.993 110 K CA 1.276 57.324 56.287 -0.399 0.000 0.964 110 K CB -0.387 31.748 32.500 -0.608 0.000 0.925 110 K HN 1.203 nan 8.250 nan 0.000 0.487 111 G N 2.750 111.112 108.800 -0.731 0.000 2.179 111 G HA2 -0.198 3.782 3.960 0.033 0.000 0.260 111 G HA3 -0.198 3.782 3.960 0.033 0.000 0.260 111 G C -0.123 174.492 174.900 -0.476 0.000 0.977 111 G CA 0.210 44.772 45.100 -0.897 0.000 0.641 111 G HN 0.436 nan 8.290 nan 0.000 0.533 112 I N 0.829 121.198 120.570 -0.334 0.000 2.509 112 I HA 0.618 4.808 4.170 0.033 0.000 0.293 112 I C 1.230 177.289 176.117 -0.097 0.000 1.020 112 I CA -0.101 61.033 61.300 -0.277 0.000 1.088 112 I CB 1.108 38.898 38.000 -0.350 0.000 1.267 112 I HN 0.107 nan 8.210 nan 0.000 0.430 113 G N 3.284 112.086 108.800 0.004 0.000 2.829 113 G HA2 0.055 4.035 3.960 0.033 0.000 0.173 113 G HA3 0.055 4.035 3.960 0.033 0.000 0.173 113 G C -0.418 174.570 174.900 0.145 0.000 1.476 113 G CA -0.119 45.025 45.100 0.073 0.000 1.072 113 G HN 0.562 nan 8.290 nan 0.000 0.577 114 D N -0.003 120.502 120.400 0.174 0.000 2.520 114 D HA 0.286 4.946 4.640 0.033 0.000 0.243 114 D C -0.251 176.226 176.300 0.296 0.000 1.160 114 D CA 0.579 54.697 54.000 0.196 0.000 0.877 114 D CB 0.171 41.078 40.800 0.179 0.000 1.150 114 D HN 0.097 nan 8.370 nan 0.000 0.494 115 S N 1.929 117.820 115.700 0.318 0.000 2.549 115 S HA 0.517 5.007 4.470 0.033 0.000 0.280 115 S C -1.137 173.750 174.600 0.478 0.000 1.109 115 S CA -0.823 57.646 58.200 0.448 0.000 0.905 115 S CB 2.124 65.660 63.200 0.560 0.000 1.081 115 S HN 0.349 nan 8.310 nan 0.000 0.477 116 V N 3.136 123.314 119.914 0.440 0.000 2.495 116 V HA 0.615 4.755 4.120 0.033 0.000 0.298 116 V C -0.829 175.434 176.094 0.282 0.000 1.031 116 V CA -0.573 61.966 62.300 0.399 0.000 0.871 116 V CB 1.453 33.482 31.823 0.344 0.000 0.988 116 V HN 0.857 nan 8.190 nan 0.000 0.432 117 R N 3.913 124.487 120.500 0.124 0.000 2.604 117 R HA 0.841 5.201 4.340 0.033 0.000 0.287 117 R C -1.123 175.177 176.300 -0.001 0.000 0.970 117 R CA -0.549 55.485 56.100 -0.109 0.000 0.946 117 R CB 2.178 32.137 30.300 -0.568 0.000 1.127 117 R HN 0.718 nan 8.270 nan 0.000 0.473 118 V N -1.584 118.306 119.914 -0.040 0.000 3.049 118 V HA 0.453 4.593 4.120 0.033 0.000 0.309 118 V C -0.844 175.203 176.094 -0.077 0.000 1.148 118 V CA -1.039 61.220 62.300 -0.068 0.000 0.990 118 V CB 2.255 33.906 31.823 -0.288 0.000 1.039 118 V HN 0.736 nan 8.190 nan 0.000 0.430 119 E N 3.404 123.571 120.200 -0.055 0.000 2.001 119 E HA 0.273 4.643 4.350 0.033 0.000 0.279 119 E C -0.710 175.843 176.600 -0.080 0.000 1.045 119 E CA -0.455 55.902 56.400 -0.071 0.000 0.833 119 E CB 0.899 30.565 29.700 -0.056 0.000 1.077 119 E HN 0.924 nan 8.360 nan 0.000 0.397 120 D N 3.432 123.751 120.400 -0.135 0.000 2.384 120 D HA 0.032 4.692 4.640 0.033 0.000 0.244 120 D C -1.737 174.466 176.300 -0.162 0.000 1.251 120 D CA -1.911 52.026 54.000 -0.105 0.000 0.961 120 D CB 0.611 41.284 40.800 -0.213 0.000 1.116 120 D HN 0.034 nan 8.370 nan 0.000 0.484 121 P HA -0.016 nan 4.420 nan 0.000 0.223 121 P C 0.830 177.947 177.300 -0.305 0.000 1.144 121 P CA 1.079 63.987 63.100 -0.320 0.000 0.783 121 P CB 0.070 31.475 31.700 -0.493 0.000 0.771 122 L N -3.113 117.928 121.223 -0.304 0.000 2.667 122 L HA 0.360 4.720 4.340 0.033 0.000 0.232 122 L C 1.355 178.102 176.870 -0.205 0.000 1.138 122 L CA 0.454 55.211 54.840 -0.137 0.000 0.921 122 L CB -0.636 41.466 42.059 0.071 0.000 1.180 122 L HN 0.089 nan 8.230 nan 0.000 0.487 123 G N 0.037 108.686 108.800 -0.252 0.000 2.141 123 G HA2 -0.283 3.697 3.960 0.033 0.000 0.242 123 G HA3 -0.283 3.697 3.960 0.033 0.000 0.242 123 G C -0.013 174.602 174.900 -0.475 0.000 0.982 123 G CA -0.389 44.501 45.100 -0.350 0.000 0.662 123 G HN 0.182 nan 8.290 nan 0.000 0.527 124 F N 1.613 121.373 119.950 -0.316 0.000 2.397 124 F HA 0.536 5.083 4.527 0.034 0.000 0.331 124 F C -1.639 174.025 175.800 -0.226 0.000 1.090 124 F CA -2.454 55.348 58.000 -0.330 0.000 1.065 124 F CB 1.662 40.264 39.000 -0.664 0.000 1.184 124 F HN -0.153 nan 8.300 nan 0.000 0.499 125 P HA 0.089 nan 4.420 nan 0.000 0.280 125 P C -1.366 176.107 177.300 0.289 0.000 1.386 125 P CA 0.024 63.199 63.100 0.125 0.000 0.899 125 P CB 0.052 31.802 31.700 0.084 0.000 1.098 126 Y N 1.451 121.712 120.300 -0.065 0.000 2.361 126 Y HA 0.434 5.005 4.550 0.034 0.000 0.332 126 Y C 0.911 176.638 175.900 -0.290 0.000 1.101 126 Y CA -1.549 56.464 58.100 -0.145 0.000 1.137 126 Y CB 1.653 40.059 38.460 -0.090 0.000 1.207 126 Y HN 0.387 nan 8.280 nan 0.000 0.463 127 E N 2.801 122.791 120.200 -0.350 0.000 2.238 127 E HA 0.565 4.935 4.350 0.033 0.000 0.267 127 E C -1.986 174.287 176.600 -0.544 0.000 0.887 127 E CA -0.550 55.666 56.400 -0.306 0.000 0.769 127 E CB 1.121 30.700 29.700 -0.202 0.000 1.187 127 E HN 0.385 nan 8.360 nan 0.000 0.416 128 F N 4.495 124.576 119.950 0.219 0.000 2.493 128 F HA 0.500 5.047 4.527 0.034 0.000 0.329 128 F C -0.537 175.438 175.800 0.291 0.000 1.126 128 F CA -0.772 57.354 58.000 0.209 0.000 0.937 128 F CB 1.142 40.242 39.000 0.166 0.000 1.146 128 F HN 0.376 nan 8.300 nan 0.000 0.442 129 F N 1.489 121.613 119.950 0.289 0.000 2.645 129 F HA 0.545 5.091 4.527 0.033 0.000 0.310 129 F C -0.946 175.011 175.800 0.262 0.000 1.102 129 F CA -1.232 56.926 58.000 0.264 0.000 0.952 129 F CB 1.204 40.336 39.000 0.219 0.000 1.326 129 F HN 0.465 nan 8.300 nan 0.000 0.456 130 Y N 0.566 120.988 120.300 0.203 0.000 2.594 130 Y HA 0.447 5.017 4.550 0.034 0.000 0.283 130 Y C 0.135 176.232 175.900 0.329 0.000 1.140 130 Y CA 0.410 58.573 58.100 0.106 0.000 1.261 130 Y CB 0.214 38.735 38.460 0.102 0.000 1.358 130 Y HN 0.609 nan 8.280 nan 0.000 0.513 131 E N 1.604 121.971 120.200 0.279 0.000 2.344 131 E HA 0.308 4.678 4.350 0.033 0.000 0.270 131 E C -0.657 176.029 176.600 0.142 0.000 1.021 131 E CA 0.200 56.680 56.400 0.132 0.000 0.887 131 E CB 1.202 31.038 29.700 0.227 0.000 0.997 131 E HN 0.152 nan 8.360 nan 0.000 0.429 132 T N 1.685 116.277 114.554 0.063 0.000 2.982 132 T HA 0.076 4.446 4.350 0.033 0.000 0.321 132 T C -1.184 173.571 174.700 0.092 0.000 1.229 132 T CA -0.818 61.294 62.100 0.021 0.000 1.044 132 T CB 1.413 70.286 68.868 0.009 0.000 1.184 132 T HN 0.517 nan 8.240 nan 0.000 0.477 133 E N 2.785 123.001 120.200 0.027 0.000 2.417 133 E HA 0.088 4.458 4.350 0.033 0.000 0.261 133 E C -0.620 176.132 176.600 0.253 0.000 1.000 133 E CA -0.181 56.278 56.400 0.098 0.000 0.919 133 E CB 0.296 30.030 29.700 0.057 0.000 0.955 133 E HN 0.539 nan 8.360 nan 0.000 0.455 134 H N 1.931 121.054 119.070 0.088 0.000 2.511 134 H HA 0.301 4.878 4.556 0.035 0.000 0.346 134 H C 0.064 175.450 175.328 0.097 0.000 1.128 134 H CA -0.415 55.719 56.048 0.143 0.000 1.342 134 H CB 1.231 31.112 29.762 0.198 0.000 1.470 134 H HN 0.365 nan 8.280 nan 0.000 0.546 135 V N -0.568 119.456 119.914 0.184 0.000 3.155 135 V HA 0.395 4.535 4.120 0.033 0.000 0.313 135 V C 0.274 176.415 176.094 0.078 0.000 1.162 135 V CA -1.345 61.006 62.300 0.086 0.000 1.048 135 V CB 1.886 33.705 31.823 -0.006 0.000 1.092 135 V HN 0.771 nan 8.190 nan 0.000 0.447 136 E N 1.309 121.529 120.200 0.033 0.000 2.415 136 E HA 0.074 4.444 4.350 0.033 0.000 0.260 136 E C 0.012 176.613 176.600 0.002 0.000 1.016 136 E CA -0.168 56.242 56.400 0.018 0.000 0.924 136 E CB 0.460 30.156 29.700 -0.008 0.000 0.961 136 E HN 0.621 nan 8.360 nan 0.000 0.459 137 R N 5.126 125.640 120.500 0.023 0.000 2.248 137 R HA 0.103 4.463 4.340 0.033 0.000 0.328 137 R C 0.478 176.753 176.300 -0.041 0.000 1.067 137 R CA -0.232 55.881 56.100 0.021 0.000 0.924 137 R CB 0.362 30.699 30.300 0.062 0.000 1.013 137 R HN 0.655 nan 8.270 nan 0.000 0.454 138 L N 4.056 125.222 121.223 -0.095 0.000 2.645 138 L HA 0.058 4.418 4.340 0.033 0.000 0.234 138 L C 1.534 178.309 176.870 -0.158 0.000 1.165 138 L CA -0.068 54.675 54.840 -0.161 0.000 0.944 138 L CB -0.033 41.837 42.059 -0.314 0.000 1.149 138 L HN 0.771 nan 8.230 nan 0.000 0.446 139 T N -0.172 114.321 114.554 -0.102 0.000 2.649 139 T HA -0.296 4.074 4.350 0.033 0.000 0.268 139 T C 1.538 176.065 174.700 -0.287 0.000 1.036 139 T CA 1.673 63.714 62.100 -0.098 0.000 1.157 139 T CB -0.143 68.707 68.868 -0.029 0.000 0.861 139 T HN 0.483 nan 8.240 nan 0.000 0.445 140 Q N -0.136 119.495 119.800 -0.282 0.000 2.188 140 Q HA 0.183 4.543 4.340 0.033 0.000 0.212 140 Q C 0.193 175.979 176.000 -0.357 0.000 0.846 140 Q CA -0.242 55.300 55.803 -0.434 0.000 0.989 140 Q CB 0.568 29.259 28.738 -0.078 0.000 1.114 140 Q HN 0.098 nan 8.270 nan 0.000 0.488 141 R N 0.557 120.881 120.500 -0.293 0.000 4.138 141 R HA 0.068 4.428 4.340 0.033 0.000 0.206 141 R C -0.025 176.246 176.300 -0.048 0.000 1.667 141 R CA -0.003 56.029 56.100 -0.115 0.000 1.481 141 R CB -0.454 29.788 30.300 -0.097 0.000 1.388 141 R HN 0.379 nan 8.270 nan 0.000 0.776 142 Y N 0.454 120.799 120.300 0.075 0.000 2.497 142 Y HA -0.176 4.393 4.550 0.032 0.000 0.292 142 Y C 1.957 177.918 175.900 0.103 0.000 1.137 142 Y CA 1.080 59.228 58.100 0.081 0.000 1.285 142 Y CB 0.025 38.463 38.460 -0.036 0.000 0.991 142 Y HN 0.394 nan 8.280 nan 0.000 0.556 143 D N -0.005 120.515 120.400 0.201 0.000 2.310 143 D HA -0.134 4.526 4.640 0.033 0.000 0.212 143 D C 1.233 177.618 176.300 0.142 0.000 0.965 143 D CA 1.026 55.111 54.000 0.143 0.000 0.879 143 D CB -0.360 40.497 40.800 0.095 0.000 0.921 143 D HN 0.397 nan 8.370 nan 0.000 0.510 144 L N -1.072 120.245 121.223 0.157 0.000 2.693 144 L HA 0.197 4.557 4.340 0.033 0.000 0.235 144 L C 0.104 177.109 176.870 0.225 0.000 1.127 144 L CA -0.635 54.304 54.840 0.165 0.000 0.914 144 L CB -0.133 42.006 42.059 0.135 0.000 1.193 144 L HN -0.110 nan 8.230 nan 0.000 0.502 145 Y N 2.597 122.970 120.300 0.121 0.000 2.480 145 Y HA 0.138 4.704 4.550 0.026 0.000 0.341 145 Y C 1.005 176.974 175.900 0.114 0.000 1.031 145 Y CA -0.842 57.341 58.100 0.139 0.000 1.295 145 Y CB 0.696 39.283 38.460 0.212 0.000 1.162 145 Y HN 0.094 nan 8.280 nan 0.000 0.523 146 S N 3.884 119.551 115.700 -0.054 0.000 2.616 146 S HA 0.533 5.023 4.470 0.033 0.000 0.277 146 S C 1.134 175.744 174.600 0.016 0.000 1.234 146 S CA -0.433 57.758 58.200 -0.014 0.000 1.028 146 S CB 1.609 64.748 63.200 -0.101 0.000 0.988 146 S HN 0.937 nan 8.310 nan 0.000 0.522 147 A N 2.123 125.000 122.820 0.095 0.000 2.084 147 A HA 0.147 4.487 4.320 0.033 0.000 0.221 147 A C 1.661 179.298 177.584 0.089 0.000 1.161 147 A CA 1.376 53.501 52.037 0.147 0.000 0.653 147 A CB -1.190 17.878 19.000 0.113 0.000 0.802 147 A HN 1.302 nan 8.150 nan 0.000 0.457 148 G N -0.688 108.094 108.800 -0.030 0.000 3.936 148 G HA2 0.390 4.370 3.960 0.033 0.000 0.296 148 G HA3 0.390 4.370 3.960 0.033 0.000 0.296 148 G C -0.088 174.706 174.900 -0.177 0.000 1.121 148 G CA -0.047 45.008 45.100 -0.074 0.000 0.899 148 G HN 0.377 nan 8.290 nan 0.000 0.542 149 E N 1.040 121.061 120.200 -0.298 0.000 2.558 149 E HA 0.098 4.469 4.350 0.033 0.000 0.255 149 E C 0.241 176.642 176.600 -0.332 0.000 0.968 149 E CA 0.092 56.226 56.400 -0.443 0.000 0.939 149 E CB 0.257 29.353 29.700 -1.006 0.000 0.921 149 E HN 0.173 nan 8.360 nan 0.000 0.477 150 L N 5.929 126.987 121.223 -0.275 0.000 2.278 150 L HA 0.139 4.499 4.340 0.033 0.000 0.287 150 L C 1.184 177.967 176.870 -0.146 0.000 1.072 150 L CA -0.536 54.185 54.840 -0.198 0.000 0.819 150 L CB 0.865 42.750 42.059 -0.290 0.000 1.176 150 L HN 0.628 nan 8.230 nan 0.000 0.435 151 V N 1.010 120.836 119.914 -0.148 0.000 3.307 151 V HA 0.282 4.422 4.120 0.033 0.000 0.253 151 V C 0.686 176.778 176.094 -0.003 0.000 1.149 151 V CA 0.179 62.392 62.300 -0.144 0.000 1.112 151 V CB 0.070 31.653 31.823 -0.400 0.000 0.777 151 V HN 0.885 nan 8.190 nan 0.000 0.464 152 R N -0.087 120.462 120.500 0.080 0.000 2.594 152 R HA 0.508 4.868 4.340 0.033 0.000 0.265 152 R C -1.935 174.433 176.300 0.113 0.000 1.070 152 R CA -0.816 55.343 56.100 0.098 0.000 0.909 152 R CB 2.101 32.422 30.300 0.034 0.000 1.243 152 R HN 0.307 nan 8.270 nan 0.000 0.455 153 L N 3.175 124.385 121.223 -0.023 0.000 2.319 153 L HA 0.295 4.655 4.340 0.033 0.000 0.280 153 L C 0.022 176.729 176.870 -0.272 0.000 1.099 153 L CA 0.724 55.308 54.840 -0.427 0.000 0.828 153 L CB 1.382 43.210 42.059 -0.386 0.000 1.150 153 L HN 0.856 nan 8.230 nan 0.000 0.442 154 D N 1.970 122.190 120.400 -0.301 0.000 2.615 154 D HA 0.106 4.766 4.640 0.033 0.000 0.259 154 D C -0.262 175.887 176.300 -0.251 0.000 0.999 154 D CA 0.982 54.900 54.000 -0.138 0.000 0.938 154 D CB 0.347 41.265 40.800 0.197 0.000 1.121 154 D HN 0.767 nan 8.370 nan 0.000 0.487 155 H N -2.981 115.839 119.070 -0.416 0.000 2.967 155 H HA 0.284 4.859 4.556 0.032 0.000 0.318 155 H C -1.449 173.660 175.328 -0.365 0.000 1.375 155 H CA -0.855 54.871 56.048 -0.537 0.000 1.132 155 H CB -0.071 29.272 29.762 -0.699 0.000 1.848 155 H HN -0.120 nan 8.280 nan 0.000 0.524 156 F N 0.438 120.428 119.950 0.067 0.000 2.497 156 F HA 0.455 5.003 4.527 0.034 0.000 0.331 156 F C 0.557 176.388 175.800 0.052 0.000 1.060 156 F CA -0.960 57.069 58.000 0.049 0.000 0.989 156 F CB 1.295 40.385 39.000 0.150 0.000 1.245 156 F HN 0.528 nan 8.300 nan 0.000 0.486 157 N N 1.142 119.887 118.700 0.075 0.000 2.371 157 N HA 0.247 5.007 4.740 0.033 0.000 0.291 157 N C -1.790 173.673 175.510 -0.079 0.000 1.053 157 N CA -0.391 52.557 53.050 -0.169 0.000 0.870 157 N CB 1.837 39.946 38.487 -0.629 0.000 1.503 157 N HN 0.713 nan 8.380 nan 0.000 0.485 158 Q N 1.242 120.946 119.800 -0.159 0.000 2.342 158 Q HA 0.527 4.887 4.340 0.033 0.000 0.267 158 Q C -0.687 175.271 176.000 -0.070 0.000 1.038 158 Q CA -1.004 54.703 55.803 -0.158 0.000 0.832 158 Q CB 2.839 31.176 28.738 -0.669 0.000 1.323 158 Q HN 0.287 nan 8.270 nan 0.000 0.448 159 V N 1.595 121.578 119.914 0.115 0.000 2.394 159 V HA 0.537 4.677 4.120 0.033 0.000 0.282 159 V C -0.080 176.115 176.094 0.168 0.000 1.031 159 V CA -0.298 62.056 62.300 0.089 0.000 0.881 159 V CB 1.445 33.321 31.823 0.090 0.000 0.982 159 V HN 0.788 nan 8.190 nan 0.000 0.451 160 T N 5.663 120.266 114.554 0.081 0.000 2.916 160 T HA 0.502 4.872 4.350 0.033 0.000 0.305 160 T C -2.335 172.371 174.700 0.011 0.000 1.119 160 T CA -1.535 60.613 62.100 0.079 0.000 1.008 160 T CB 2.424 71.364 68.868 0.120 0.000 1.129 160 T HN 0.389 nan 8.240 nan 0.000 0.480 161 P HA 0.139 nan 4.420 nan 0.000 0.222 161 P C -0.187 177.085 177.300 -0.047 0.000 1.153 161 P CA 0.697 63.780 63.100 -0.028 0.000 0.798 161 P CB 0.234 31.910 31.700 -0.041 0.000 0.796 162 D N -0.752 119.613 120.400 -0.058 0.000 2.446 162 D HA 0.105 4.765 4.640 0.033 0.000 0.251 162 D C 1.011 177.268 176.300 -0.071 0.000 1.137 162 D CA -0.489 53.460 54.000 -0.085 0.000 0.890 162 D CB 1.046 41.779 40.800 -0.111 0.000 1.071 162 D HN -0.297 nan 8.370 nan 0.000 0.528 163 V N 5.072 124.941 119.914 -0.075 0.000 2.379 163 V HA -0.057 4.083 4.120 0.033 0.000 0.245 163 V C -0.897 175.179 176.094 -0.030 0.000 1.044 163 V CA 1.227 63.493 62.300 -0.058 0.000 1.036 163 V CB -0.880 30.904 31.823 -0.065 0.000 0.664 163 V HN 0.464 nan 8.190 nan 0.000 0.453 164 P HA -0.192 nan 4.420 nan 0.000 0.215 164 P C 1.773 179.141 177.300 0.114 0.000 1.153 164 P CA 1.494 64.619 63.100 0.043 0.000 0.853 164 P CB -0.101 31.600 31.700 0.003 0.000 0.788 165 R N -0.252 120.228 120.500 -0.032 0.000 2.081 165 R HA -0.095 4.265 4.340 0.033 0.000 0.235 165 R C 2.321 178.696 176.300 0.125 0.000 1.131 165 R CA 2.057 58.155 56.100 -0.003 0.000 0.960 165 R CB -1.287 28.928 30.300 -0.141 0.000 0.856 165 R HN 0.150 nan 8.270 nan 0.000 0.436 166 G N 0.742 109.582 108.800 0.067 0.000 2.418 166 G HA2 -0.299 3.681 3.960 0.033 0.000 0.217 166 G HA3 -0.299 3.681 3.960 0.033 0.000 0.217 166 G C 1.527 176.502 174.900 0.124 0.000 1.158 166 G CA 0.692 45.863 45.100 0.119 0.000 0.771 166 G HN 0.353 nan 8.290 nan 0.000 0.545 167 R N 0.581 121.123 120.500 0.069 0.000 2.073 167 R HA 0.010 4.370 4.340 0.033 0.000 0.234 167 R C 2.806 179.144 176.300 0.063 0.000 1.134 167 R CA 1.599 57.722 56.100 0.039 0.000 0.952 167 R CB -0.439 29.891 30.300 0.050 0.000 0.850 167 R HN 0.266 nan 8.270 nan 0.000 0.433 168 A N 0.116 123.021 122.820 0.142 0.000 1.969 168 A HA -0.202 4.138 4.320 0.033 0.000 0.218 168 A C 1.993 179.654 177.584 0.129 0.000 1.169 168 A CA 1.253 53.360 52.037 0.116 0.000 0.635 168 A CB -0.805 18.276 19.000 0.135 0.000 0.810 168 A HN 0.673 nan 8.150 nan 0.000 0.445 169 Y N 0.513 120.855 120.300 0.071 0.000 2.181 169 Y HA -0.108 4.463 4.550 0.034 0.000 0.288 169 Y C 1.748 177.671 175.900 0.038 0.000 1.146 169 Y CA 1.743 59.878 58.100 0.057 0.000 1.164 169 Y CB -0.402 38.082 38.460 0.041 0.000 0.982 169 Y HN 0.188 nan 8.280 nan 0.000 0.515 170 L N 0.016 121.017 121.223 -0.370 0.000 2.217 170 L HA -0.110 4.250 4.340 0.033 0.000 0.211 170 L C 2.303 179.085 176.870 -0.146 0.000 1.107 170 L CA 1.230 55.763 54.840 -0.512 0.000 0.783 170 L CB -0.456 41.260 42.059 -0.572 0.000 0.919 170 L HN 0.242 nan 8.230 nan 0.000 0.442 171 E N 0.159 120.322 120.200 -0.062 0.000 2.077 171 E HA -0.228 4.142 4.350 0.033 0.000 0.193 171 E C 1.586 178.177 176.600 -0.015 0.000 0.989 171 E CA 1.309 57.705 56.400 -0.007 0.000 0.800 171 E CB -0.001 29.695 29.700 -0.007 0.000 0.746 171 E HN 0.412 nan 8.360 nan 0.000 0.452 172 D N 0.486 120.877 120.400 -0.015 0.000 2.219 172 D HA -0.098 4.562 4.640 0.033 0.000 0.205 172 D C 1.670 177.970 176.300 -0.001 0.000 0.970 172 D CA 0.634 54.649 54.000 0.025 0.000 0.851 172 D CB 0.002 40.859 40.800 0.095 0.000 0.943 172 D HN 0.139 nan 8.370 nan 0.000 0.488 173 L N -0.702 120.473 121.223 -0.080 0.000 2.610 173 L HA 0.079 4.439 4.340 0.033 0.000 0.232 173 L C 1.368 178.181 176.870 -0.096 0.000 1.149 173 L CA 0.634 55.373 54.840 -0.167 0.000 0.872 173 L CB 0.029 42.006 42.059 -0.137 0.000 0.992 173 L HN 0.215 nan 8.230 nan 0.000 0.447 174 G N -1.102 107.669 108.800 -0.048 0.000 2.179 174 G HA2 -0.265 3.715 3.960 0.033 0.000 0.220 174 G HA3 -0.265 3.715 3.960 0.033 0.000 0.220 174 G C 0.108 174.913 174.900 -0.159 0.000 0.990 174 G CA -0.554 44.468 45.100 -0.128 0.000 0.646 174 G HN 0.116 nan 8.290 nan 0.000 0.517 175 F N 1.700 121.525 119.950 -0.208 0.000 2.429 175 F HA 0.646 5.193 4.527 0.032 0.000 0.348 175 F C 1.376 177.049 175.800 -0.211 0.000 1.109 175 F CA -0.086 57.785 58.000 -0.214 0.000 1.232 175 F CB 0.671 39.569 39.000 -0.169 0.000 1.157 175 F HN -0.025 nan 8.300 nan 0.000 0.564 176 R N 1.005 121.406 120.500 -0.164 0.000 2.732 176 R HA 0.624 4.984 4.340 0.033 0.000 0.278 176 R C -1.370 174.953 176.300 0.038 0.000 0.976 176 R CA -1.133 54.885 56.100 -0.137 0.000 0.963 176 R CB 1.939 32.075 30.300 -0.275 0.000 1.150 176 R HN 0.334 nan 8.270 nan 0.000 0.478 177 V N 2.615 122.599 119.914 0.117 0.000 2.408 177 V HA -0.002 4.138 4.120 0.033 0.000 0.267 177 V C 1.285 177.534 176.094 0.257 0.000 1.047 177 V CA 0.235 62.654 62.300 0.198 0.000 0.937 177 V CB 1.143 33.057 31.823 0.151 0.000 0.999 177 V HN 1.020 nan 8.190 nan 0.000 0.472 178 S N 3.403 119.297 115.700 0.322 0.000 2.421 178 S HA 0.197 4.687 4.470 0.033 0.000 0.224 178 S C 0.432 175.158 174.600 0.211 0.000 1.035 178 S CA -0.023 58.315 58.200 0.230 0.000 0.953 178 S CB 0.205 63.457 63.200 0.086 0.000 0.810 178 S HN 0.771 nan 8.310 nan 0.000 0.497 179 E N 0.828 121.176 120.200 0.247 0.000 2.392 179 E HA 0.501 4.871 4.350 0.033 0.000 0.279 179 E C -2.052 174.774 176.600 0.376 0.000 0.964 179 E CA -0.778 55.770 56.400 0.247 0.000 0.777 179 E CB 1.980 31.747 29.700 0.111 0.000 1.249 179 E HN 0.436 nan 8.360 nan 0.000 0.449 180 D N 0.302 120.925 120.400 0.372 0.000 2.626 180 D HA 0.519 5.179 4.640 0.033 0.000 0.278 180 D C -0.856 175.693 176.300 0.416 0.000 1.211 180 D CA -0.628 53.628 54.000 0.427 0.000 0.903 180 D CB 0.908 41.882 40.800 0.291 0.000 1.408 180 D HN 0.323 nan 8.370 nan 0.000 0.454 181 I N -0.152 120.656 120.570 0.396 0.000 2.418 181 I HA 0.395 4.585 4.170 0.033 0.000 0.287 181 I C -0.216 176.090 176.117 0.315 0.000 1.008 181 I CA -0.637 60.859 61.300 0.326 0.000 1.104 181 I CB 1.497 39.668 38.000 0.284 0.000 1.264 181 I HN 0.114 nan 8.210 nan 0.000 0.438 182 K N 3.772 124.324 120.400 0.253 0.000 2.444 182 K HA 0.467 4.807 4.320 0.033 0.000 0.252 182 K C -1.351 175.359 176.600 0.183 0.000 0.993 182 K CA -0.976 55.484 56.287 0.288 0.000 0.847 182 K CB 2.129 34.752 32.500 0.204 0.000 1.340 182 K HN 0.581 nan 8.250 nan 0.000 0.446 183 D N -1.006 119.559 120.400 0.275 0.000 2.478 183 D HA 0.066 4.726 4.640 0.033 0.000 0.263 183 D C 0.786 177.169 176.300 0.138 0.000 1.153 183 D CA -0.594 53.490 54.000 0.141 0.000 1.038 183 D CB 0.621 41.546 40.800 0.209 0.000 1.120 183 D HN 0.389 nan 8.370 nan 0.000 0.564 184 S N -0.912 114.859 115.700 0.118 0.000 2.419 184 S HA -0.201 4.289 4.470 0.033 0.000 0.235 184 S C 0.914 175.569 174.600 0.093 0.000 1.019 184 S CA 1.020 59.279 58.200 0.098 0.000 0.982 184 S CB -0.440 62.816 63.200 0.092 0.000 0.789 184 S HN 0.502 nan 8.310 nan 0.000 0.490 185 D N 1.245 121.710 120.400 0.109 0.000 2.355 185 D HA 0.217 4.877 4.640 0.033 0.000 0.218 185 D C 1.537 177.891 176.300 0.091 0.000 1.004 185 D CA 0.889 54.945 54.000 0.092 0.000 0.880 185 D CB -0.097 40.759 40.800 0.094 0.000 0.911 185 D HN 0.631 nan 8.370 nan 0.000 0.528 186 G N 0.349 109.216 108.800 0.111 0.000 2.157 186 G HA2 -0.272 3.708 3.960 0.033 0.000 0.239 186 G HA3 -0.272 3.708 3.960 0.033 0.000 0.239 186 G C 0.376 175.339 174.900 0.104 0.000 0.982 186 G CA 0.105 45.266 45.100 0.101 0.000 0.650 186 G HN 0.272 nan 8.290 nan 0.000 0.527 187 V N 1.942 121.925 119.914 0.116 0.000 2.555 187 V HA 0.412 4.552 4.120 0.033 0.000 0.286 187 V C 1.100 177.224 176.094 0.050 0.000 1.044 187 V CA 0.532 62.849 62.300 0.028 0.000 1.026 187 V CB 1.303 33.080 31.823 -0.077 0.000 0.981 187 V HN 0.314 nan 8.190 nan 0.000 0.480 188 T N 5.952 120.503 114.554 -0.004 0.000 2.779 188 T HA 0.226 4.596 4.350 0.033 0.000 0.296 188 T C 0.384 175.046 174.700 -0.062 0.000 0.938 188 T CA 0.286 62.424 62.100 0.063 0.000 1.119 188 T CB 0.277 69.183 68.868 0.063 0.000 0.891 188 T HN 0.579 nan 8.240 nan 0.000 0.526 189 Y N 1.626 121.964 120.300 0.064 0.000 2.524 189 Y HA 0.535 5.105 4.550 0.033 0.000 0.270 189 Y C 1.230 177.151 175.900 0.034 0.000 1.094 189 Y CA -0.134 57.995 58.100 0.047 0.000 1.276 189 Y CB 0.578 39.068 38.460 0.050 0.000 1.130 189 Y HN 0.747 nan 8.280 nan 0.000 0.536 190 A N -0.386 122.560 122.820 0.209 0.000 2.604 190 A HA 0.866 5.206 4.320 0.033 0.000 0.295 190 A C -1.589 176.037 177.584 0.071 0.000 1.067 190 A CA -0.176 51.885 52.037 0.039 0.000 0.683 190 A CB 0.711 19.755 19.000 0.074 0.000 1.281 190 A HN 0.141 nan 8.150 nan 0.000 0.407 191 A N 0.699 123.389 122.820 -0.217 0.000 2.520 191 A HA 0.706 5.046 4.320 0.033 0.000 0.298 191 A C -1.641 175.774 177.584 -0.282 0.000 1.051 191 A CA -0.297 51.736 52.037 -0.006 0.000 0.690 191 A CB 1.016 20.029 19.000 0.020 0.000 1.281 191 A HN 0.919 nan 8.150 nan 0.000 0.402 192 W N 2.458 123.718 121.300 -0.067 0.000 2.376 192 W HA 0.587 5.268 4.660 0.035 0.000 0.312 192 W C -0.721 175.812 176.519 0.024 0.000 1.060 192 W CA -0.306 56.948 57.345 -0.150 0.000 1.221 192 W CB 1.793 31.051 29.460 -0.336 0.000 1.281 192 W HN 0.552 nan 8.180 nan 0.000 0.456 193 M N 3.665 123.385 119.600 0.200 0.000 2.395 193 M HA 0.291 4.792 4.480 0.033 0.000 0.307 193 M C -0.732 175.858 176.300 0.483 0.000 1.091 193 M CA -0.705 54.770 55.300 0.291 0.000 0.919 193 M CB 2.755 35.420 32.600 0.108 0.000 1.662 193 M HN 0.471 nan 8.290 nan 0.000 0.440 194 H N -0.287 118.954 119.070 0.286 0.000 2.821 194 H HA 0.659 5.236 4.556 0.035 0.000 0.373 194 H C -0.425 174.865 175.328 -0.064 0.000 1.165 194 H CA -1.067 55.080 56.048 0.166 0.000 1.154 194 H CB 1.862 31.667 29.762 0.072 0.000 1.765 194 H HN 0.482 nan 8.280 nan 0.000 0.549 195 R N 1.013 121.382 120.500 -0.217 0.000 2.144 195 R HA 0.097 4.457 4.340 0.033 0.000 0.195 195 R C 0.396 176.641 176.300 -0.092 0.000 1.077 195 R CA 0.449 56.323 56.100 -0.376 0.000 1.120 195 R CB -0.107 29.848 30.300 -0.576 0.000 1.060 195 R HN 0.808 nan 8.270 nan 0.000 0.520 196 K N 1.198 121.596 120.400 -0.003 0.000 2.136 196 K HA 0.085 4.425 4.320 0.033 0.000 0.237 196 K C 0.099 176.772 176.600 0.122 0.000 1.048 196 K CA -0.087 56.229 56.287 0.049 0.000 0.880 196 K CB 0.358 32.877 32.500 0.032 0.000 1.105 196 K HN -0.092 nan 8.250 nan 0.000 0.507 197 Q N 0.807 120.647 119.800 0.068 0.000 2.297 197 Q HA 0.047 4.407 4.340 0.033 0.000 0.265 197 Q C -0.342 175.604 176.000 -0.089 0.000 0.904 197 Q CA -0.174 55.625 55.803 -0.006 0.000 0.969 197 Q CB 0.252 29.041 28.738 0.084 0.000 1.115 197 Q HN 0.709 nan 8.270 nan 0.000 0.433 198 T N -5.343 109.146 114.554 -0.108 0.000 2.905 198 T HA 0.292 4.662 4.350 0.033 0.000 0.283 198 T C 1.276 175.791 174.700 -0.308 0.000 1.031 198 T CA -0.762 61.243 62.100 -0.158 0.000 1.002 198 T CB 1.035 69.896 68.868 -0.012 0.000 1.200 198 T HN -0.127 nan 8.240 nan 0.000 0.560 199 V N 1.396 121.119 119.914 -0.318 0.000 2.324 199 V HA 0.000 4.140 4.120 0.033 0.000 0.250 199 V C 1.128 177.262 176.094 0.066 0.000 1.060 199 V CA 2.197 64.327 62.300 -0.283 0.000 1.042 199 V CB -1.418 30.258 31.823 -0.245 0.000 0.650 199 V HN 1.116 nan 8.190 nan 0.000 0.450 200 H N -3.183 115.861 119.070 -0.043 0.000 3.037 200 H HA 0.362 4.937 4.556 0.032 0.000 0.336 200 H C -0.501 174.891 175.328 0.106 0.000 1.323 200 H CA -0.871 55.232 56.048 0.091 0.000 1.159 200 H CB 1.077 30.886 29.762 0.077 0.000 1.882 200 H HN -0.043 nan 8.280 nan 0.000 0.535 201 D N 0.190 120.750 120.400 0.267 0.000 2.379 201 D HA 0.058 4.718 4.640 0.033 0.000 0.218 201 D C 0.107 176.500 176.300 0.155 0.000 1.006 201 D CA 0.932 55.021 54.000 0.149 0.000 0.893 201 D CB 1.319 42.301 40.800 0.303 0.000 1.019 201 D HN 0.489 nan 8.370 nan 0.000 0.503 202 T N -0.547 114.170 114.554 0.272 0.000 2.868 202 T HA 0.635 5.005 4.350 0.033 0.000 0.306 202 T C -1.908 172.831 174.700 0.064 0.000 1.224 202 T CA -0.556 61.654 62.100 0.182 0.000 1.012 202 T CB 1.996 70.976 68.868 0.187 0.000 1.221 202 T HN -0.021 nan 8.240 nan 0.000 0.499 203 A N 2.588 125.345 122.820 -0.105 0.000 2.498 203 A HA 0.861 5.201 4.320 0.033 0.000 0.298 203 A C -1.583 175.730 177.584 -0.452 0.000 1.075 203 A CA -0.680 51.068 52.037 -0.483 0.000 0.714 203 A CB 1.261 19.689 19.000 -0.953 0.000 1.299 203 A HN 0.774 nan 8.150 nan 0.000 0.407 204 L N 1.417 122.337 121.223 -0.505 0.000 2.296 204 L HA 0.563 4.923 4.340 0.033 0.000 0.286 204 L C -0.267 176.376 176.870 -0.379 0.000 1.023 204 L CA -0.367 54.258 54.840 -0.358 0.000 0.812 204 L CB 2.034 43.947 42.059 -0.243 0.000 1.223 204 L HN 0.710 nan 8.230 nan 0.000 0.421 205 T N 1.477 115.868 114.554 -0.271 0.000 2.807 205 T HA 0.446 4.816 4.350 0.033 0.000 0.279 205 T C 0.313 174.967 174.700 -0.076 0.000 0.993 205 T CA -0.535 61.447 62.100 -0.197 0.000 0.970 205 T CB 1.750 70.463 68.868 -0.258 0.000 0.950 205 T HN 0.719 nan 8.240 nan 0.000 0.441 206 G N 1.042 109.837 108.800 -0.008 0.000 2.380 206 G HA2 0.590 4.570 3.960 0.033 0.000 0.262 206 G HA3 0.590 4.570 3.960 0.033 0.000 0.262 206 G C 0.152 175.079 174.900 0.045 0.000 1.243 206 G CA 0.010 45.123 45.100 0.022 0.000 0.865 206 G HN 1.027 nan 8.290 nan 0.000 0.513 207 G N 1.428 110.248 108.800 0.033 0.000 2.317 207 G HA2 0.260 4.240 3.960 0.033 0.000 0.293 207 G HA3 0.260 4.240 3.960 0.033 0.000 0.293 207 G C -1.044 173.870 174.900 0.023 0.000 1.287 207 G CA -1.111 44.015 45.100 0.043 0.000 0.850 207 G HN 0.644 nan 8.290 nan 0.000 0.515 208 N N 0.414 119.126 118.700 0.020 0.000 2.483 208 N HA 0.535 5.295 4.740 0.033 0.000 0.264 208 N C 0.477 175.982 175.510 -0.009 0.000 1.197 208 N CA 1.098 54.147 53.050 -0.002 0.000 0.927 208 N CB 1.400 39.885 38.487 -0.004 0.000 1.065 208 N HN 1.188 nan 8.380 nan 0.000 0.461 209 G N 0.947 109.724 108.800 -0.038 0.000 2.606 209 G HA2 0.417 4.397 3.960 0.033 0.000 0.300 209 G HA3 0.417 4.397 3.960 0.033 0.000 0.300 209 G C -3.200 171.601 174.900 -0.165 0.000 1.360 209 G CA -0.832 44.227 45.100 -0.070 0.000 0.783 209 G HN 0.303 nan 8.290 nan 0.000 0.484 210 P HA 0.329 nan 4.420 nan 0.000 0.271 210 P C -0.733 176.387 177.300 -0.300 0.000 1.226 210 P CA 0.162 62.911 63.100 -0.586 0.000 0.765 210 P CB 1.102 31.945 31.700 -1.428 0.000 0.835 211 R N 2.257 122.757 120.500 0.000 0.000 2.808 211 R HA 0.570 4.930 4.340 0.033 0.000 0.272 211 R C -0.295 176.210 176.300 0.340 0.000 0.995 211 R CA -1.138 55.031 56.100 0.113 0.000 0.917 211 R CB 1.957 32.290 30.300 0.055 0.000 1.217 211 R HN 0.431 nan 8.270 nan 0.000 0.471 212 M N 3.413 123.187 119.600 0.290 0.000 2.080 212 M HA 0.118 4.618 4.480 0.033 0.000 0.350 212 M C 0.397 176.781 176.300 0.139 0.000 1.173 212 M CA 0.179 55.671 55.300 0.320 0.000 1.052 212 M CB 0.631 33.364 32.600 0.222 0.000 1.577 212 M HN 0.758 nan 8.290 nan 0.000 0.455 213 H N 5.332 124.415 119.070 0.022 0.000 2.317 213 H HA 0.059 4.635 4.556 0.033 0.000 0.304 213 H C -0.322 175.030 175.328 0.040 0.000 1.067 213 H CA 1.746 57.744 56.048 -0.083 0.000 1.352 213 H CB 0.508 30.138 29.762 -0.220 0.000 1.398 213 H HN 0.776 nan 8.280 nan 0.000 0.510 214 H N -2.440 116.751 119.070 0.201 0.000 2.981 214 H HA 0.391 4.968 4.556 0.035 0.000 0.327 214 H C -1.626 173.838 175.328 0.226 0.000 1.342 214 H CA -0.705 55.469 56.048 0.210 0.000 1.123 214 H CB 1.126 31.110 29.762 0.371 0.000 1.851 214 H HN 0.077 nan 8.280 nan 0.000 0.531 215 V N 0.476 120.590 119.914 0.333 0.000 2.680 215 V HA 0.789 4.929 4.120 0.033 0.000 0.309 215 V C -0.735 175.452 176.094 0.155 0.000 1.052 215 V CA -0.049 62.366 62.300 0.192 0.000 0.908 215 V CB 1.073 32.978 31.823 0.137 0.000 1.001 215 V HN 1.162 nan 8.190 nan 0.000 0.431 216 A N 5.898 128.595 122.820 -0.206 0.000 2.355 216 A HA 0.918 5.258 4.320 0.033 0.000 0.317 216 A C -1.386 175.981 177.584 -0.361 0.000 1.094 216 A CA -0.441 51.459 52.037 -0.228 0.000 0.764 216 A CB 1.119 19.707 19.000 -0.687 0.000 1.230 216 A HN 0.734 nan 8.150 nan 0.000 0.448 217 F N 0.827 120.822 119.950 0.075 0.000 2.522 217 F HA 0.688 5.233 4.527 0.030 0.000 0.324 217 F C 0.696 176.491 175.800 -0.009 0.000 1.077 217 F CA -0.301 57.723 58.000 0.040 0.000 0.944 217 F CB 2.320 41.319 39.000 -0.001 0.000 1.175 217 F HN 0.729 nan 8.300 nan 0.000 0.468 218 A N 0.993 123.816 122.820 0.005 0.000 2.295 218 A HA 0.743 5.083 4.320 0.033 0.000 0.318 218 A C -0.106 177.350 177.584 -0.214 0.000 1.134 218 A CA -0.365 51.451 52.037 -0.368 0.000 0.827 218 A CB 0.586 19.315 19.000 -0.451 0.000 1.136 218 A HN 0.780 nan 8.150 nan 0.000 0.493 219 T N -1.521 112.883 114.554 -0.249 0.000 2.937 219 T HA 0.463 4.833 4.350 0.033 0.000 0.283 219 T C 0.752 175.350 174.700 -0.170 0.000 1.012 219 T CA -0.119 61.857 62.100 -0.206 0.000 0.997 219 T CB 0.615 69.399 68.868 -0.140 0.000 1.136 219 T HN 0.625 nan 8.240 nan 0.000 0.551 220 H N -0.157 118.897 119.070 -0.027 0.000 2.363 220 H HA 0.208 4.781 4.556 0.028 0.000 0.301 220 H C 0.806 176.095 175.328 -0.066 0.000 1.074 220 H CA 0.987 57.036 56.048 0.002 0.000 1.354 220 H CB 0.358 30.186 29.762 0.111 0.000 1.397 220 H HN 0.592 nan 8.280 nan 0.000 0.516 221 E N -0.903 119.264 120.200 -0.054 0.000 2.433 221 E HA 0.175 4.545 4.350 0.033 0.000 0.273 221 E C 0.123 176.551 176.600 -0.287 0.000 0.950 221 E CA -0.651 55.638 56.400 -0.184 0.000 0.796 221 E CB 1.931 31.486 29.700 -0.243 0.000 1.330 221 E HN 0.044 nan 8.360 nan 0.000 0.455 222 K N 0.212 120.447 120.400 -0.274 0.000 2.097 222 K HA -0.196 4.144 4.320 0.033 0.000 0.206 222 K C 1.886 178.391 176.600 -0.158 0.000 1.049 222 K CA 1.908 57.975 56.287 -0.366 0.000 0.933 222 K CB -0.348 31.728 32.500 -0.707 0.000 0.717 222 K HN 0.498 nan 8.250 nan 0.000 0.442 223 H N 0.189 119.239 119.070 -0.033 0.000 2.489 223 H HA 0.037 4.573 4.556 -0.033 0.000 0.293 223 H C 1.439 176.805 175.328 0.064 0.000 1.066 223 H CA 1.179 57.242 56.048 0.025 0.000 1.305 223 H CB -0.292 29.484 29.762 0.024 0.000 1.386 223 H HN 0.163 nan 8.280 nan 0.000 0.551 224 N N 0.765 119.312 118.700 -0.256 0.000 2.188 224 N HA -0.090 4.670 4.740 0.033 0.000 0.184 224 N C 1.824 177.342 175.510 0.013 0.000 1.018 224 N CA 1.478 54.491 53.050 -0.062 0.000 0.858 224 N CB 0.063 38.469 38.487 -0.135 0.000 0.989 224 N HN 0.441 nan 8.380 nan 0.000 0.426 225 I N 1.166 121.767 120.570 0.053 0.000 2.202 225 I HA -0.188 4.002 4.170 0.033 0.000 0.242 225 I C 1.974 178.168 176.117 0.128 0.000 1.091 225 I CA 0.614 61.984 61.300 0.116 0.000 1.368 225 I CB -0.107 38.043 38.000 0.251 0.000 1.058 225 I HN -0.005 nan 8.210 nan 0.000 0.410 226 I N 0.687 121.364 120.570 0.178 0.000 2.208 226 I HA -0.302 3.888 4.170 0.033 0.000 0.245 226 I C 2.584 178.760 176.117 0.099 0.000 1.097 226 I CA 1.603 62.994 61.300 0.152 0.000 1.363 226 I CB -1.360 36.742 38.000 0.170 0.000 1.051 226 I HN 0.349 nan 8.210 nan 0.000 0.413 227 Q N 1.353 121.210 119.800 0.096 0.000 2.170 227 Q HA -0.136 4.224 4.340 0.033 0.000 0.203 227 Q C 2.112 178.129 176.000 0.029 0.000 0.976 227 Q CA 1.592 57.435 55.803 0.067 0.000 0.858 227 Q CB -0.436 28.353 28.738 0.085 0.000 0.907 227 Q HN 0.553 nan 8.270 nan 0.000 0.433 228 I N -0.585 119.992 120.570 0.013 0.000 2.226 228 I HA -0.349 3.841 4.170 0.033 0.000 0.245 228 I C 2.172 178.286 176.117 -0.005 0.000 1.100 228 I CA 0.955 62.240 61.300 -0.024 0.000 1.374 228 I CB -0.369 37.606 38.000 -0.041 0.000 1.057 228 I HN 0.297 nan 8.210 nan 0.000 0.413 229 C N 0.485 119.799 119.300 0.023 0.000 2.446 229 C HA -0.145 4.335 4.460 0.033 0.000 0.277 229 C C 2.451 177.458 174.990 0.029 0.000 1.275 229 C CA 0.589 59.626 59.018 0.031 0.000 1.727 229 C CB -0.988 26.779 27.740 0.045 0.000 2.010 229 C HN 0.518 nan 8.230 nan 0.000 0.486 230 D N 0.681 121.100 120.400 0.033 0.000 2.117 230 D HA -0.137 4.523 4.640 0.033 0.000 0.197 230 D C 2.157 178.467 176.300 0.017 0.000 0.987 230 D CA 1.159 55.176 54.000 0.029 0.000 0.829 230 D CB -0.452 40.370 40.800 0.035 0.000 0.961 230 D HN 0.533 nan 8.370 nan 0.000 0.460 231 K N 0.178 120.582 120.400 0.006 0.000 2.057 231 K HA -0.078 4.262 4.320 0.033 0.000 0.207 231 K C 2.207 178.802 176.600 -0.008 0.000 1.049 231 K CA 0.849 57.131 56.287 -0.008 0.000 0.931 231 K CB -0.033 32.451 32.500 -0.028 0.000 0.714 231 K HN 0.045 nan 8.250 nan 0.000 0.440 232 M N -0.103 119.493 119.600 -0.006 0.000 2.159 232 M HA -0.092 4.408 4.480 0.033 0.000 0.263 232 M C 2.243 178.554 176.300 0.019 0.000 1.063 232 M CA 1.725 57.030 55.300 0.008 0.000 1.110 232 M CB -0.423 32.190 32.600 0.021 0.000 1.374 232 M HN 0.389 nan 8.290 nan 0.000 0.411 233 G N 0.045 108.858 108.800 0.021 0.000 2.418 233 G HA2 -0.159 3.821 3.960 0.033 0.000 0.217 233 G HA3 -0.159 3.821 3.960 0.033 0.000 0.217 233 G C 1.620 176.531 174.900 0.018 0.000 1.158 233 G CA 0.992 46.106 45.100 0.023 0.000 0.771 233 G HN 0.544 nan 8.290 nan 0.000 0.545 234 A N 0.362 123.190 122.820 0.013 0.000 1.969 234 A HA 0.186 4.527 4.320 0.033 0.000 0.218 234 A C 2.238 179.827 177.584 0.009 0.000 1.169 234 A CA 0.901 52.944 52.037 0.010 0.000 0.635 234 A CB -0.274 18.730 19.000 0.008 0.000 0.810 234 A HN 0.354 nan 8.150 nan 0.000 0.445 235 L N -2.268 118.959 121.223 0.008 0.000 2.599 235 L HA 0.119 4.479 4.340 0.033 0.000 0.230 235 L C 0.903 177.782 176.870 0.015 0.000 1.141 235 L CA -0.084 54.761 54.840 0.008 0.000 0.877 235 L CB -0.061 42.001 42.059 0.005 0.000 1.009 235 L HN 0.290 nan 8.230 nan 0.000 0.447 236 R N 0.699 121.210 120.500 0.017 0.000 3.422 236 R HA -0.181 4.179 4.340 0.033 0.000 0.267 236 R C 0.292 176.606 176.300 0.024 0.000 1.074 236 R CA 0.828 56.940 56.100 0.019 0.000 0.718 236 R CB -1.923 28.386 30.300 0.015 0.000 1.157 236 R HN 0.639 nan 8.270 nan 0.000 0.440 237 I N -3.764 116.825 120.570 0.031 0.000 3.658 237 I HA 0.256 4.446 4.170 0.033 0.000 0.328 237 I C 1.200 177.348 176.117 0.051 0.000 1.567 237 I CA 0.109 61.435 61.300 0.043 0.000 1.078 237 I CB 0.948 38.984 38.000 0.061 0.000 1.267 237 I HN 0.114 nan 8.210 nan 0.000 0.495 238 S N 0.531 116.256 115.700 0.042 0.000 2.474 238 S HA -0.194 4.296 4.470 0.033 0.000 0.235 238 S C 1.511 176.142 174.600 0.053 0.000 0.997 238 S CA 1.165 59.394 58.200 0.048 0.000 0.949 238 S CB -0.597 62.628 63.200 0.041 0.000 0.766 238 S HN 0.724 nan 8.310 nan 0.000 0.517 239 D N 1.217 121.643 120.400 0.044 0.000 2.378 239 D HA -0.099 4.561 4.640 0.033 0.000 0.222 239 D C 1.451 177.778 176.300 0.046 0.000 0.980 239 D CA 0.315 54.340 54.000 0.041 0.000 0.907 239 D CB -0.287 40.530 40.800 0.028 0.000 0.899 239 D HN 0.240 nan 8.370 nan 0.000 0.527 240 R N 0.155 120.689 120.500 0.058 0.000 2.317 240 R HA 0.308 4.668 4.340 0.033 0.000 0.208 240 R C 0.430 176.795 176.300 0.109 0.000 0.914 240 R CA -0.311 55.828 56.100 0.066 0.000 1.060 240 R CB -0.044 30.302 30.300 0.077 0.000 1.015 240 R HN 0.321 nan 8.270 nan 0.000 0.498 241 I N 1.435 122.067 120.570 0.104 0.000 2.322 241 I HA 0.038 4.228 4.170 0.033 0.000 0.292 241 I C 1.631 177.827 176.117 0.132 0.000 1.060 241 I CA 0.033 61.406 61.300 0.122 0.000 1.309 241 I CB 1.149 39.207 38.000 0.097 0.000 1.415 241 I HN 0.102 nan 8.210 nan 0.000 0.492 242 E N 6.634 126.942 120.200 0.179 0.000 2.060 242 E HA 0.059 4.429 4.350 0.033 0.000 0.189 242 E C 0.737 177.460 176.600 0.205 0.000 0.974 242 E CA 0.487 56.999 56.400 0.187 0.000 0.808 242 E CB 0.631 30.466 29.700 0.225 0.000 0.768 242 E HN 0.530 nan 8.360 nan 0.000 0.453 243 R N -1.070 119.595 120.500 0.275 0.000 2.566 243 R HA 0.439 4.799 4.340 0.033 0.000 0.271 243 R C -0.945 175.559 176.300 0.339 0.000 1.071 243 R CA 0.356 56.613 56.100 0.261 0.000 0.915 243 R CB 1.757 32.162 30.300 0.175 0.000 1.228 243 R HN 0.316 nan 8.270 nan 0.000 0.449 244 G N 3.197 112.119 108.800 0.203 0.000 2.566 244 G HA2 -0.125 3.855 3.960 0.033 0.000 0.599 244 G HA3 -0.125 3.855 3.960 0.033 0.000 0.599 244 G C -2.804 172.048 174.900 -0.081 0.000 1.292 244 G CA -0.800 44.266 45.100 -0.058 0.000 0.922 244 G HN 0.523 nan 8.290 nan 0.000 0.514 245 P HA 0.572 nan 4.420 nan 0.000 0.275 245 P C 0.439 177.312 177.300 -0.712 0.000 1.228 245 P CA 0.845 63.611 63.100 -0.557 0.000 0.786 245 P CB 1.365 32.806 31.700 -0.432 0.000 0.927 246 G N 0.815 108.667 108.800 -1.580 0.000 2.663 246 G HA2 0.586 4.566 3.960 0.033 0.000 0.299 246 G HA3 0.586 4.566 3.960 0.033 0.000 0.299 246 G C -1.653 172.152 174.900 -1.825 0.000 1.372 246 G CA -0.869 43.282 45.100 -1.582 0.000 0.781 246 G HN 0.606 nan 8.290 nan 0.000 0.491 247 R N 0.014 119.550 120.500 -1.606 0.000 2.439 247 R HA 0.495 4.855 4.340 0.033 0.000 0.310 247 R C -0.888 175.221 176.300 -0.319 0.000 0.955 247 R CA -0.629 54.960 56.100 -0.852 0.000 0.853 247 R CB 0.355 30.078 30.300 -0.962 0.000 1.171 247 R HN 0.531 nan 8.270 nan 0.000 0.449 248 H N 2.715 121.786 119.070 0.002 0.000 2.610 248 H HA 0.175 4.753 4.556 0.036 0.000 0.336 248 H C 1.005 176.197 175.328 -0.227 0.000 1.087 248 H CA 0.742 56.722 56.048 -0.114 0.000 1.405 248 H CB 1.871 31.519 29.762 -0.191 0.000 1.460 248 H HN 0.937 nan 8.280 nan 0.000 0.538 249 G N 3.011 111.729 108.800 -0.135 0.000 2.434 249 G HA2 -0.137 3.843 3.960 0.033 0.000 0.214 249 G HA3 -0.137 3.843 3.960 0.033 0.000 0.214 249 G C 0.387 174.911 174.900 -0.626 0.000 1.202 249 G CA 0.116 45.042 45.100 -0.291 0.000 0.788 249 G HN 0.442 nan 8.290 nan 0.000 0.539 250 V N 1.892 121.119 119.914 -1.145 0.000 2.493 250 V HA 0.290 4.430 4.120 0.033 0.000 0.292 250 V C 1.385 177.066 176.094 -0.688 0.000 1.016 250 V CA 1.342 62.986 62.300 -1.093 0.000 1.097 250 V CB 0.519 31.412 31.823 -1.551 0.000 0.947 250 V HN 1.242 nan 8.190 nan 0.000 0.479 251 S N 3.389 118.851 115.700 -0.397 0.000 2.154 251 S HA -0.307 4.183 4.470 0.033 0.000 0.247 251 S C 0.986 175.619 174.600 0.055 0.000 1.170 251 S CA 1.254 59.338 58.200 -0.193 0.000 1.419 251 S CB -1.833 61.176 63.200 -0.319 0.000 1.768 251 S HN 1.784 nan 8.310 nan 0.000 0.587 252 N N 0.733 119.436 118.700 0.004 0.000 2.828 252 N HA -0.174 4.587 4.740 0.033 0.000 0.248 252 N C 0.039 175.605 175.510 0.093 0.000 1.044 252 N CA 1.967 55.020 53.050 0.006 0.000 0.851 252 N CB -1.688 36.837 38.487 0.064 0.000 1.136 252 N HN 1.946 nan 8.380 nan 0.000 0.572 253 A N 0.225 123.137 122.820 0.153 0.000 2.440 253 A HA 0.395 4.735 4.320 0.033 0.000 0.251 253 A C 0.051 177.781 177.584 0.245 0.000 1.089 253 A CA -0.154 52.053 52.037 0.283 0.000 0.779 253 A CB -0.078 19.090 19.000 0.280 0.000 1.022 253 A HN 0.396 nan 8.150 nan 0.000 0.492 254 F N 4.983 125.010 119.950 0.129 0.000 2.413 254 F HA 0.502 5.083 4.527 0.091 0.000 0.359 254 F C -0.240 175.577 175.800 0.028 0.000 1.122 254 F CA -0.370 57.617 58.000 -0.022 0.000 1.160 254 F CB 0.081 39.102 39.000 0.035 0.000 1.146 254 F HN 0.603 nan 8.300 nan 0.000 0.514 255 Y N 5.270 125.269 120.300 -0.502 0.000 2.621 255 Y HA 0.838 5.412 4.550 0.040 0.000 0.334 255 Y C -2.145 173.477 175.900 -0.463 0.000 1.074 255 Y CA -2.310 55.556 58.100 -0.391 0.000 1.149 255 Y CB 1.268 39.439 38.460 -0.482 0.000 1.302 255 Y HN 0.583 nan 8.280 nan 0.000 0.501 256 L N 2.275 123.421 121.223 -0.127 0.000 2.526 256 L HA 0.524 4.884 4.340 0.033 0.000 0.263 256 L C -2.433 174.355 176.870 -0.137 0.000 0.943 256 L CA -0.871 53.929 54.840 -0.067 0.000 0.859 256 L CB 1.680 43.700 42.059 -0.065 0.000 1.313 256 L HN 0.707 nan 8.230 nan 0.000 0.406 257 Y N 5.650 126.094 120.300 0.239 0.000 2.341 257 Y HA 0.744 5.316 4.550 0.037 0.000 0.338 257 Y C 0.286 176.300 175.900 0.191 0.000 0.965 257 Y CA -0.586 57.654 58.100 0.232 0.000 1.108 257 Y CB 1.596 40.253 38.460 0.327 0.000 1.180 257 Y HN 0.590 nan 8.280 nan 0.000 0.458 258 I N 0.721 121.477 120.570 0.310 0.000 3.108 258 I HA 0.745 4.935 4.170 0.033 0.000 0.312 258 I C -1.588 174.668 176.117 0.230 0.000 1.095 258 I CA -1.382 60.072 61.300 0.256 0.000 1.000 258 I CB 2.573 40.725 38.000 0.253 0.000 1.229 258 I HN 0.381 nan 8.210 nan 0.000 0.454 259 L N 2.690 123.990 121.223 0.127 0.000 2.362 259 L HA 0.442 4.803 4.340 0.033 0.000 0.275 259 L C -0.587 176.027 176.870 -0.426 0.000 0.998 259 L CA -0.821 53.990 54.840 -0.048 0.000 0.820 259 L CB 1.661 43.690 42.059 -0.051 0.000 1.270 259 L HN 0.716 nan 8.230 nan 0.000 0.415 260 D N 3.362 123.395 120.400 -0.611 0.000 2.414 260 D HA 0.166 4.827 4.640 0.033 0.000 0.251 260 D C -2.050 173.840 176.300 -0.684 0.000 1.252 260 D CA -1.846 51.396 54.000 -1.263 0.000 0.999 260 D CB 0.606 40.982 40.800 -0.707 0.000 1.093 260 D HN 0.150 nan 8.370 nan 0.000 0.515 261 P HA -0.062 nan 4.420 nan 0.000 0.221 261 P C 0.308 177.480 177.300 -0.214 0.000 1.145 261 P CA 1.138 64.067 63.100 -0.285 0.000 0.795 261 P CB 0.163 31.760 31.700 -0.171 0.000 0.775 262 D N -2.331 117.929 120.400 -0.233 0.000 2.349 262 D HA 0.135 4.795 4.640 0.033 0.000 0.214 262 D C 1.439 177.513 176.300 -0.377 0.000 1.063 262 D CA 0.673 54.501 54.000 -0.287 0.000 0.847 262 D CB 0.247 40.842 40.800 -0.342 0.000 0.933 262 D HN 0.123 nan 8.370 nan 0.000 0.513 263 G N 1.287 109.904 108.800 -0.304 0.000 2.175 263 G HA2 -0.222 3.758 3.960 0.033 0.000 0.244 263 G HA3 -0.222 3.758 3.960 0.033 0.000 0.244 263 G C 0.300 175.084 174.900 -0.195 0.000 0.982 263 G CA -0.338 44.619 45.100 -0.237 0.000 0.641 263 G HN 0.369 nan 8.290 nan 0.000 0.527 264 H N 0.578 119.603 119.070 -0.075 0.000 2.848 264 H HA 0.299 4.875 4.556 0.033 0.000 0.341 264 H C 0.962 176.296 175.328 0.010 0.000 1.060 264 H CA 0.327 56.361 56.048 -0.023 0.000 1.444 264 H CB 0.713 30.494 29.762 0.032 0.000 1.446 264 H HN 0.428 nan 8.280 nan 0.000 0.583 265 R N 3.662 124.259 120.500 0.161 0.000 2.254 265 R HA 0.246 4.606 4.340 0.033 0.000 0.318 265 R C -0.817 175.667 176.300 0.306 0.000 1.031 265 R CA -0.663 55.542 56.100 0.176 0.000 0.905 265 R CB 0.304 30.633 30.300 0.048 0.000 1.050 265 R HN 0.394 nan 8.270 nan 0.000 0.456 266 I N 3.703 124.476 120.570 0.338 0.000 2.378 266 I HA 0.248 4.438 4.170 0.033 0.000 0.291 266 I C 0.064 176.368 176.117 0.312 0.000 0.992 266 I CA -0.572 60.953 61.300 0.374 0.000 1.154 266 I CB 1.506 39.743 38.000 0.396 0.000 1.315 266 I HN 0.712 nan 8.210 nan 0.000 0.448 267 E N 6.440 126.793 120.200 0.255 0.000 2.197 267 E HA 0.464 4.834 4.350 0.033 0.000 0.281 267 E C -1.249 175.421 176.600 0.116 0.000 0.995 267 E CA -0.599 55.782 56.400 -0.032 0.000 0.808 267 E CB 1.267 30.855 29.700 -0.186 0.000 1.093 267 E HN 0.317 nan 8.360 nan 0.000 0.394 268 I N 5.459 126.061 120.570 0.054 0.000 2.433 268 I HA 0.328 4.518 4.170 0.033 0.000 0.292 268 I C -0.505 175.713 176.117 0.169 0.000 1.001 268 I CA -0.743 60.638 61.300 0.135 0.000 1.119 268 I CB 0.421 38.456 38.000 0.059 0.000 1.289 268 I HN 0.545 nan 8.210 nan 0.000 0.438 269 Y N 3.201 123.541 120.300 0.067 0.000 2.689 269 Y HA 0.824 5.397 4.550 0.038 0.000 0.333 269 Y C -0.836 175.155 175.900 0.151 0.000 1.190 269 Y CA -1.083 57.086 58.100 0.114 0.000 1.063 269 Y CB 1.716 40.267 38.460 0.152 0.000 1.294 269 Y HN 0.518 nan 8.280 nan 0.000 0.466 270 T N 1.244 115.813 114.554 0.025 0.000 2.843 270 T HA 0.507 4.877 4.350 0.033 0.000 0.302 270 T C -1.893 172.920 174.700 0.189 0.000 1.232 270 T CA -0.215 61.803 62.100 -0.137 0.000 1.009 270 T CB 1.359 70.196 68.868 -0.051 0.000 1.254 270 T HN 1.036 nan 8.240 nan 0.000 0.504 271 Q N 1.802 121.687 119.800 0.142 0.000 2.375 271 Q HA -0.077 4.283 4.340 0.033 0.000 0.245 271 Q C -1.745 174.457 176.000 0.337 0.000 1.129 271 Q CA 0.258 56.189 55.803 0.214 0.000 0.513 271 Q CB -0.312 28.545 28.738 0.199 0.000 0.631 271 Q HN 0.767 nan 8.270 nan 0.000 0.320 272 D N 1.455 122.018 120.400 0.271 0.000 2.497 272 D HA 0.708 5.368 4.640 0.033 0.000 0.243 272 D C -0.806 175.621 176.300 0.211 0.000 1.039 272 D CA -0.071 54.061 54.000 0.220 0.000 1.052 272 D CB 1.303 42.210 40.800 0.177 0.000 1.344 272 D HN 0.391 nan 8.370 nan 0.000 0.553 273 Y N -1.961 118.411 120.300 0.121 0.000 2.625 273 Y HA 0.478 5.046 4.550 0.029 0.000 0.338 273 Y C -1.267 174.703 175.900 0.117 0.000 1.123 273 Y CA -1.532 56.635 58.100 0.111 0.000 1.046 273 Y CB 0.557 39.062 38.460 0.076 0.000 1.299 273 Y HN 0.299 nan 8.280 nan 0.000 0.464 274 Y N 2.050 122.481 120.300 0.219 0.000 2.402 274 Y HA 0.407 4.976 4.550 0.032 0.000 0.333 274 Y C 0.793 176.764 175.900 0.119 0.000 1.076 274 Y CA 0.566 58.730 58.100 0.106 0.000 1.299 274 Y CB 1.326 39.851 38.460 0.109 0.000 1.197 274 Y HN 0.841 nan 8.280 nan 0.000 0.517 275 T N 0.457 114.633 114.554 -0.631 0.000 3.145 275 T HA 0.214 4.585 4.350 0.033 0.000 0.281 275 T C 1.439 175.772 174.700 -0.612 0.000 1.003 275 T CA 0.174 61.937 62.100 -0.561 0.000 0.901 275 T CB 0.014 68.438 68.868 -0.741 0.000 1.112 275 T HN 0.745 nan 8.240 nan 0.000 0.535 276 G N 1.016 109.057 108.800 -1.265 0.000 2.598 276 G HA2 0.052 4.032 3.960 0.033 0.000 0.215 276 G HA3 0.052 4.032 3.960 0.033 0.000 0.215 276 G C 0.176 174.976 174.900 -0.167 0.000 1.131 276 G CA -0.123 44.667 45.100 -0.516 0.000 0.785 276 G HN 0.429 nan 8.290 nan 0.000 0.539 277 D N 0.313 120.616 120.400 -0.161 0.000 2.382 277 D HA 0.178 4.838 4.640 0.033 0.000 0.240 277 D C -0.799 175.523 176.300 0.036 0.000 1.146 277 D CA -1.820 52.223 54.000 0.071 0.000 0.897 277 D CB 1.589 42.474 40.800 0.141 0.000 1.197 277 D HN 0.017 nan 8.370 nan 0.000 0.432 278 P HA -0.110 nan 4.420 nan 0.000 0.220 278 P C 0.075 177.392 177.300 0.029 0.000 1.148 278 P CA 1.042 64.159 63.100 0.029 0.000 0.803 278 P CB 0.283 31.998 31.700 0.025 0.000 0.782 279 D N -1.747 118.676 120.400 0.039 0.000 2.559 279 D HA 0.036 4.696 4.640 0.033 0.000 0.234 279 D C 0.115 176.443 176.300 0.046 0.000 1.226 279 D CA -1.064 52.958 54.000 0.038 0.000 0.830 279 D CB -1.620 39.200 40.800 0.033 0.000 1.028 279 D HN -0.061 nan 8.370 nan 0.000 0.492 280 N N 2.437 121.168 118.700 0.052 0.000 2.217 280 N HA -0.013 4.747 4.740 0.033 0.000 0.268 280 N C -2.225 173.324 175.510 0.065 0.000 1.290 280 N CA -0.418 52.666 53.050 0.057 0.000 0.831 280 N CB 0.449 38.966 38.487 0.051 0.000 1.057 280 N HN 0.017 nan 8.380 nan 0.000 0.481 281 P HA 0.115 nan 4.420 nan 0.000 0.282 281 P C -0.818 176.513 177.300 0.052 0.000 1.262 281 P CA -0.259 62.864 63.100 0.038 0.000 0.773 281 P CB 0.729 32.435 31.700 0.010 0.000 0.879 282 T N 4.385 118.974 114.554 0.059 0.000 2.870 282 T HA 0.242 4.613 4.350 0.033 0.000 0.300 282 T C 0.711 175.433 174.700 0.036 0.000 0.989 282 T CA 0.116 62.263 62.100 0.079 0.000 1.139 282 T CB -0.068 68.853 68.868 0.089 0.000 0.920 282 T HN 0.230 nan 8.240 nan 0.000 0.537 283 I N 3.444 124.039 120.570 0.043 0.000 2.304 283 I HA 0.189 4.379 4.170 0.033 0.000 0.291 283 I C 0.564 176.663 176.117 -0.031 0.000 1.018 283 I CA -0.396 60.860 61.300 -0.074 0.000 1.260 283 I CB 0.974 38.922 38.000 -0.085 0.000 1.390 283 I HN 0.500 nan 8.210 nan 0.000 0.475 284 T N 5.398 119.895 114.554 -0.096 0.000 2.749 284 T HA 0.325 4.695 4.350 0.033 0.000 0.287 284 T C -0.800 173.856 174.700 -0.073 0.000 0.970 284 T CA -0.324 61.788 62.100 0.019 0.000 0.980 284 T CB 0.329 69.222 68.868 0.042 0.000 0.924 284 T HN 0.276 nan 8.240 nan 0.000 0.456 285 W N 1.949 123.265 121.300 0.026 0.000 2.496 285 W HA 0.431 5.110 4.660 0.031 0.000 0.327 285 W C 0.403 176.930 176.519 0.014 0.000 1.086 285 W CA -0.887 56.468 57.345 0.015 0.000 1.222 285 W CB 0.492 29.945 29.460 -0.011 0.000 1.304 285 W HN 0.564 nan 8.180 nan 0.000 0.547 286 D N 0.743 121.280 120.400 0.229 0.000 2.345 286 D HA 0.076 4.736 4.640 0.033 0.000 0.247 286 D C 1.275 177.594 176.300 0.031 0.000 1.108 286 D CA -0.128 53.938 54.000 0.109 0.000 0.894 286 D CB 1.612 42.471 40.800 0.098 0.000 1.203 286 D HN 0.263 nan 8.370 nan 0.000 0.430 287 V N 1.504 121.316 119.914 -0.170 0.000 2.568 287 V HA -0.199 3.941 4.120 0.033 0.000 0.253 287 V C 1.083 176.917 176.094 -0.433 0.000 1.072 287 V CA 1.519 63.581 62.300 -0.397 0.000 1.084 287 V CB -1.127 30.216 31.823 -0.800 0.000 0.676 287 V HN 0.626 nan 8.190 nan 0.000 0.469 288 H N -0.420 118.636 119.070 -0.024 0.000 2.551 288 H HA 0.307 4.883 4.556 0.033 0.000 0.271 288 H C 0.404 175.748 175.328 0.025 0.000 0.984 288 H CA 0.285 56.326 56.048 -0.012 0.000 1.164 288 H CB 0.138 29.892 29.762 -0.013 0.000 1.437 288 H HN 0.408 nan 8.280 nan 0.000 0.550 289 D N 0.967 121.441 120.400 0.125 0.000 2.374 289 D HA -0.023 4.637 4.640 0.033 0.000 0.240 289 D C 0.602 176.970 176.300 0.114 0.000 1.229 289 D CA -0.113 53.981 54.000 0.157 0.000 0.895 289 D CB 0.204 41.162 40.800 0.264 0.000 1.046 289 D HN 0.361 nan 8.370 nan 0.000 0.498 290 N N 3.089 121.836 118.700 0.079 0.000 2.272 290 N HA -0.195 4.565 4.740 0.033 0.000 0.185 290 N C 1.089 176.624 175.510 0.041 0.000 1.014 290 N CA 0.607 53.682 53.050 0.042 0.000 0.870 290 N CB 0.099 38.607 38.487 0.034 0.000 0.975 290 N HN 0.601 nan 8.380 nan 0.000 0.433 291 Q N 0.900 120.754 119.800 0.090 0.000 2.364 291 Q HA -0.078 4.282 4.340 0.033 0.000 0.207 291 Q C 2.222 178.250 176.000 0.046 0.000 0.970 291 Q CA 0.513 56.397 55.803 0.136 0.000 0.888 291 Q CB -0.045 28.806 28.738 0.189 0.000 0.951 291 Q HN 0.531 nan 8.270 nan 0.000 0.469 292 R N 0.330 120.762 120.500 -0.113 0.000 2.096 292 R HA -0.139 4.221 4.340 0.033 0.000 0.235 292 R C 1.707 177.722 176.300 -0.474 0.000 1.127 292 R CA 1.280 56.980 56.100 -0.666 0.000 0.968 292 R CB -0.179 29.856 30.300 -0.442 0.000 0.861 292 R HN 0.127 nan 8.270 nan 0.000 0.440 293 R N -0.052 120.333 120.500 -0.193 0.000 2.075 293 R HA 0.134 4.494 4.340 0.033 0.000 0.220 293 R C -0.024 176.283 176.300 0.012 0.000 1.118 293 R CA 0.845 56.878 56.100 -0.112 0.000 0.986 293 R CB 0.301 30.572 30.300 -0.047 0.000 0.884 293 R HN 0.212 nan 8.270 nan 0.000 0.439 294 D N -1.150 119.267 120.400 0.029 0.000 2.602 294 D HA 0.001 4.661 4.640 0.033 0.000 0.245 294 D C -0.405 175.971 176.300 0.127 0.000 1.325 294 D CA -0.329 53.710 54.000 0.065 0.000 0.952 294 D CB 1.133 41.972 40.800 0.064 0.000 1.317 294 D HN 0.187 nan 8.370 nan 0.000 0.577 295 W N 2.648 123.860 121.300 -0.145 0.000 2.350 295 W HA -0.147 4.531 4.660 0.032 0.000 0.289 295 W C 0.346 176.969 176.519 0.174 0.000 1.215 295 W CA 0.696 58.025 57.345 -0.026 0.000 1.236 295 W CB 0.186 29.587 29.460 -0.098 0.000 1.130 295 W HN 0.560 nan 8.180 nan 0.000 0.541 296 W N -0.294 121.118 121.300 0.186 0.000 3.211 296 W HA 0.314 4.987 4.660 0.022 0.000 0.292 296 W C 1.796 178.325 176.519 0.016 0.000 1.268 296 W CA 0.590 57.970 57.345 0.059 0.000 1.702 296 W CB -1.249 28.268 29.460 0.095 0.000 1.092 296 W HN 0.169 nan 8.180 nan 0.000 0.643 297 G N 1.112 110.034 108.800 0.204 0.000 2.141 297 G HA2 -0.300 3.680 3.960 0.033 0.000 0.242 297 G HA3 -0.300 3.680 3.960 0.033 0.000 0.242 297 G C 0.187 175.161 174.900 0.123 0.000 0.982 297 G CA -0.178 44.995 45.100 0.122 0.000 0.662 297 G HN 0.153 nan 8.290 nan 0.000 0.527 298 N N 1.805 120.599 118.700 0.157 0.000 2.294 298 N HA 0.366 5.126 4.740 0.033 0.000 0.248 298 N C -1.999 173.565 175.510 0.090 0.000 1.242 298 N CA -0.229 52.901 53.050 0.133 0.000 0.848 298 N CB 0.236 38.799 38.487 0.126 0.000 1.084 298 N HN 0.239 nan 8.380 nan 0.000 0.457 299 P HA -0.004 nan 4.420 nan 0.000 0.267 299 P C -0.378 176.964 177.300 0.071 0.000 1.200 299 P CA -0.182 62.959 63.100 0.067 0.000 0.772 299 P CB 0.462 32.200 31.700 0.064 0.000 0.855 300 V N 3.601 123.557 119.914 0.070 0.000 2.655 300 V HA 0.000 4.141 4.120 0.033 0.000 0.300 300 V C 0.497 176.670 176.094 0.132 0.000 1.044 300 V CA 0.138 62.502 62.300 0.105 0.000 1.095 300 V CB 0.902 32.767 31.823 0.070 0.000 0.952 300 V HN 0.219 nan 8.190 nan 0.000 0.485 301 V N 8.168 128.188 119.914 0.176 0.000 2.311 301 V HA 0.215 4.355 4.120 0.033 0.000 0.275 301 V C -1.399 174.867 176.094 0.286 0.000 1.022 301 V CA -1.131 61.275 62.300 0.177 0.000 0.830 301 V CB 1.253 33.158 31.823 0.137 0.000 1.012 301 V HN 0.772 nan 8.190 nan 0.000 0.452 302 P HA -0.173 nan 4.420 nan 0.000 0.216 302 P C 1.863 179.335 177.300 0.285 0.000 1.150 302 P CA 1.720 64.986 63.100 0.276 0.000 0.843 302 P CB 0.184 31.979 31.700 0.158 0.000 0.787 303 S N -2.566 113.254 115.700 0.200 0.000 2.419 303 S HA -0.194 4.297 4.470 0.033 0.000 0.233 303 S C 1.863 176.544 174.600 0.134 0.000 1.016 303 S CA 0.496 58.780 58.200 0.139 0.000 0.974 303 S CB -1.710 61.544 63.200 0.090 0.000 0.786 303 S HN 0.262 nan 8.310 nan 0.000 0.492 304 W N 1.315 122.579 121.300 -0.060 0.000 2.465 304 W HA 0.062 4.743 4.660 0.034 0.000 0.268 304 W C 0.924 177.260 176.519 -0.304 0.000 1.242 304 W CA 0.672 57.874 57.345 -0.238 0.000 1.248 304 W CB -0.110 29.102 29.460 -0.413 0.000 1.118 304 W HN 0.357 nan 8.180 nan 0.000 0.587 305 Y N -1.433 119.055 120.300 0.313 0.000 2.449 305 Y HA 0.089 4.659 4.550 0.033 0.000 0.254 305 Y C 2.391 178.354 175.900 0.106 0.000 1.140 305 Y CA 1.237 59.467 58.100 0.216 0.000 1.272 305 Y CB -0.307 38.280 38.460 0.211 0.000 1.114 305 Y HN -0.030 nan 8.280 nan 0.000 0.525 306 T N -4.364 110.288 114.554 0.163 0.000 2.987 306 T HA 0.152 4.522 4.350 0.033 0.000 0.248 306 T C 0.425 175.135 174.700 0.017 0.000 0.997 306 T CA -0.017 62.139 62.100 0.093 0.000 1.013 306 T CB 0.195 69.116 68.868 0.089 0.000 1.077 306 T HN -0.193 nan 8.240 nan 0.000 0.483 307 E N 1.799 121.978 120.200 -0.035 0.000 2.216 307 E HA 0.783 5.153 4.350 0.033 0.000 0.279 307 E C -0.610 175.887 176.600 -0.171 0.000 0.997 307 E CA -0.451 55.899 56.400 -0.084 0.000 0.817 307 E CB 1.722 31.370 29.700 -0.086 0.000 1.096 307 E HN 0.618 nan 8.360 nan 0.000 0.393 308 A N 1.629 124.377 122.820 -0.121 0.000 2.608 308 A HA 0.533 4.873 4.320 0.033 0.000 0.292 308 A C -0.701 176.859 177.584 -0.039 0.000 1.066 308 A CA -0.719 51.241 52.037 -0.127 0.000 0.676 308 A CB 1.218 20.174 19.000 -0.074 0.000 1.277 308 A HN 0.413 nan 8.150 nan 0.000 0.413 309 S N 0.654 116.367 115.700 0.022 0.000 2.584 309 S HA 0.534 5.024 4.470 0.033 0.000 0.273 309 S C 0.354 174.994 174.600 0.066 0.000 1.311 309 S CA -0.491 57.761 58.200 0.086 0.000 1.034 309 S CB 0.381 63.723 63.200 0.237 0.000 0.939 309 S HN 0.526 nan 8.310 nan 0.000 0.513 310 L N 2.335 123.585 121.223 0.045 0.000 2.482 310 L HA 0.295 4.656 4.340 0.033 0.000 0.273 310 L C 0.289 177.175 176.870 0.027 0.000 1.228 310 L CA -0.417 54.431 54.840 0.013 0.000 0.827 310 L CB 0.014 42.070 42.059 -0.004 0.000 1.099 310 L HN 0.470 nan 8.230 nan 0.000 0.494 311 V N 0.335 120.243 119.914 -0.010 0.000 2.960 311 V HA 0.599 4.739 4.120 0.033 0.000 0.315 311 V C -0.368 175.705 176.094 -0.036 0.000 1.087 311 V CA -0.987 61.320 62.300 0.012 0.000 0.982 311 V CB 1.947 33.812 31.823 0.070 0.000 1.039 311 V HN 0.553 nan 8.190 nan 0.000 0.437 312 L N 2.318 123.528 121.223 -0.022 0.000 2.344 312 L HA 0.583 4.943 4.340 0.033 0.000 0.272 312 L C 0.053 176.898 176.870 -0.043 0.000 1.035 312 L CA -0.744 54.074 54.840 -0.036 0.000 0.807 312 L CB 1.591 43.632 42.059 -0.030 0.000 1.237 312 L HN 0.994 nan 8.230 nan 0.000 0.442 313 D N 0.677 121.050 120.400 -0.045 0.000 2.478 313 D HA 0.134 4.795 4.640 0.033 0.000 0.269 313 D C 0.798 177.082 176.300 -0.026 0.000 1.232 313 D CA -0.421 53.553 54.000 -0.043 0.000 1.059 313 D CB 0.693 41.466 40.800 -0.044 0.000 1.104 313 D HN 0.364 nan 8.370 nan 0.000 0.566 314 L N -0.758 120.456 121.223 -0.015 0.000 2.552 314 L HA 0.009 4.369 4.340 0.033 0.000 0.227 314 L C 0.812 177.703 176.870 0.035 0.000 1.146 314 L CA 0.658 55.502 54.840 0.007 0.000 0.858 314 L CB -0.297 41.778 42.059 0.025 0.000 0.969 314 L HN 0.321 nan 8.230 nan 0.000 0.451 315 D N 0.089 120.501 120.400 0.020 0.000 2.339 315 D HA 0.092 4.752 4.640 0.033 0.000 0.217 315 D C 1.579 177.889 176.300 0.017 0.000 1.050 315 D CA 0.878 54.893 54.000 0.025 0.000 0.856 315 D CB 0.781 41.589 40.800 0.014 0.000 0.922 315 D HN 0.321 nan 8.370 nan 0.000 0.518 316 G N 1.280 110.085 108.800 0.008 0.000 2.143 316 G HA2 -0.239 3.741 3.960 0.033 0.000 0.249 316 G HA3 -0.239 3.741 3.960 0.033 0.000 0.249 316 G C 0.140 175.035 174.900 -0.009 0.000 0.981 316 G CA -0.352 44.748 45.100 0.001 0.000 0.665 316 G HN 0.200 nan 8.290 nan 0.000 0.528 317 N N 0.922 119.614 118.700 -0.014 0.000 2.456 317 N HA 0.524 5.284 4.740 0.033 0.000 0.296 317 N C -2.830 172.662 175.510 -0.031 0.000 1.102 317 N CA -1.534 51.504 53.050 -0.020 0.000 0.924 317 N CB 1.650 40.125 38.487 -0.019 0.000 1.186 317 N HN -0.020 nan 8.380 nan 0.000 0.492 318 P HA 0.019 nan 4.420 nan 0.000 0.268 318 P C -0.224 177.040 177.300 -0.060 0.000 1.205 318 P CA 0.050 63.124 63.100 -0.044 0.000 0.771 318 P CB 0.562 32.239 31.700 -0.038 0.000 0.858 319 Q N 3.659 123.409 119.800 -0.084 0.000 2.304 319 Q HA 0.226 4.586 4.340 0.033 0.000 0.260 319 Q C -2.012 173.923 176.000 -0.108 0.000 0.965 319 Q CA -1.527 54.208 55.803 -0.113 0.000 0.898 319 Q CB -0.086 28.545 28.738 -0.179 0.000 1.196 319 Q HN 0.331 nan 8.270 nan 0.000 0.402 320 P HA 0.000 nan 4.420 nan 0.000 0.267 320 P C -0.703 176.537 177.300 -0.101 0.000 1.200 320 P CA -0.067 62.983 63.100 -0.083 0.000 0.772 320 P CB 0.530 32.187 31.700 -0.072 0.000 0.855 321 V N 4.859 124.723 119.914 -0.083 0.000 2.461 321 V HA 0.144 4.284 4.120 0.033 0.000 0.275 321 V C 0.492 176.543 176.094 -0.071 0.000 1.047 321 V CA -0.383 61.867 62.300 -0.083 0.000 0.955 321 V CB 0.528 32.314 31.823 -0.062 0.000 0.988 321 V HN 0.357 nan 8.190 nan 0.000 0.471 322 I N 6.188 126.711 120.570 -0.079 0.000 2.342 322 I HA 0.374 4.564 4.170 0.033 0.000 0.291 322 I C 0.333 176.421 176.117 -0.048 0.000 1.010 322 I CA 0.118 61.379 61.300 -0.065 0.000 1.308 322 I CB 1.166 39.121 38.000 -0.075 0.000 1.400 322 I HN 0.278 nan 8.210 nan 0.000 0.488 323 V N 0.000 119.892 119.914 -0.037 0.000 2.409 323 V HA 0.000 4.140 4.120 0.033 0.000 0.244 323 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 323 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556