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 3p3p_1_A DATA FIRST_RESID 9 DATA SEQUENCE VASGSGEPRE EAGALGPAWD ESQLRSYSFP TRPIPRLSQS DPRAEELIEN DATA SEQUENCE EEPVVLTDTN LVYPALKWDL EYLQENIGNG DFSVYSASTH KFLYYDEKKM DATA SEQUENCE ANFQNFKPRS NREEMKFHEF VEKLQDIQQR GGEERLYLQQ TLNDTVGRKI DATA SEQUENCE VMDFLGFNWN WINKQQGKRG WGQLTSNLLL IGMEGNVTPA HYDEQQNFFA DATA SEQUENCE QIKGYKRCIL FPPDQFECLY PYPVHHPCDR QSQVDFDNPD YERFPNFQNV DATA SEQUENCE VGYETVVGPG DVLYIPMYWW HHIESLLNGG ITITVNFWYK GAPTPKRIEY DATA SEQUENCE PLKAHQKVAI MRNIEKMLGE ALGNPQEVGP LLNTMIKGRY N 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.100 176.094 0.009 0.000 1.182 9 V CA 0.000 62.308 62.300 0.014 0.000 1.235 9 V CB 0.000 31.829 31.823 0.010 0.000 1.184 10 A N 0.348 123.173 122.820 0.008 0.000 2.988 10 A HA 0.539 4.860 4.320 0.002 0.000 0.288 10 A C 1.486 179.084 177.584 0.023 0.000 1.385 10 A CA 0.817 52.859 52.037 0.008 0.000 1.001 10 A CB -0.462 18.539 19.000 0.002 0.000 1.071 10 A HN 0.769 nan 8.150 nan 0.000 0.608 11 S N -0.069 115.651 115.700 0.033 0.000 2.420 11 S HA 0.111 4.582 4.470 0.002 0.000 0.237 11 S C 1.709 176.349 174.600 0.067 0.000 1.023 11 S CA 1.341 59.569 58.200 0.047 0.000 0.991 11 S CB -0.272 62.961 63.200 0.054 0.000 0.792 11 S HN 1.735 nan 8.310 nan 0.000 0.488 12 G N 0.842 109.682 108.800 0.067 0.000 2.742 12 G HA2 -0.308 3.653 3.960 0.002 0.000 0.255 12 G HA3 -0.308 3.653 3.960 0.002 0.000 0.255 12 G C 0.805 175.772 174.900 0.111 0.000 1.322 12 G CA 0.545 45.697 45.100 0.087 0.000 0.967 12 G HN 1.007 nan 8.290 nan 0.000 0.556 13 S N 1.071 116.861 115.700 0.150 0.000 2.554 13 S HA 0.558 5.029 4.470 0.002 0.000 0.226 13 S C 1.471 176.197 174.600 0.210 0.000 0.980 13 S CA 1.075 59.374 58.200 0.166 0.000 0.939 13 S CB 0.486 63.773 63.200 0.144 0.000 0.832 13 S HN 2.802 nan 8.310 nan 0.000 0.486 14 G N 0.236 109.145 108.800 0.181 0.000 2.712 14 G HA2 0.275 4.236 3.960 0.002 0.000 0.683 14 G HA3 0.275 4.236 3.960 0.002 0.000 0.683 14 G C -0.425 174.568 174.900 0.155 0.000 1.320 14 G CA -0.485 44.704 45.100 0.148 0.000 0.847 14 G HN 0.963 nan 8.290 nan 0.000 0.553 15 E N 0.596 120.831 120.200 0.059 0.000 2.373 15 E HA 0.599 4.950 4.350 0.002 0.000 0.267 15 E C -1.578 174.939 176.600 -0.138 0.000 1.032 15 E CA -0.567 55.808 56.400 -0.042 0.000 0.889 15 E CB -0.414 29.251 29.700 -0.058 0.000 0.984 15 E HN 0.762 nan 8.360 nan 0.000 0.425 16 P HA 0.019 nan 4.420 nan 0.000 0.260 16 P C -0.395 176.655 177.300 -0.417 0.000 1.172 16 P CA 0.216 62.777 63.100 -0.899 0.000 0.760 16 P CB 0.369 31.356 31.700 -1.188 0.000 0.773 17 R N 2.409 122.774 120.500 -0.226 0.000 2.590 17 R HA 0.132 4.473 4.340 0.002 0.000 0.274 17 R C 0.534 176.761 176.300 -0.122 0.000 1.061 17 R CA -0.209 55.849 56.100 -0.070 0.000 1.081 17 R CB 0.366 30.718 30.300 0.087 0.000 0.984 17 R HN 0.437 nan 8.270 nan 0.000 0.448 18 E N 2.929 123.084 120.200 -0.075 0.000 2.194 18 E HA 0.032 4.383 4.350 0.002 0.000 0.284 18 E C -0.298 176.286 176.600 -0.027 0.000 1.035 18 E CA -0.199 56.160 56.400 -0.069 0.000 0.836 18 E CB 0.974 30.640 29.700 -0.057 0.000 1.070 18 E HN 0.319 nan 8.360 nan 0.000 0.401 19 E N 1.007 121.194 120.200 -0.023 0.000 2.373 19 E HA 0.214 4.565 4.350 0.002 0.000 0.267 19 E C -0.169 176.435 176.600 0.007 0.000 1.032 19 E CA -0.288 56.120 56.400 0.013 0.000 0.889 19 E CB 0.963 30.678 29.700 0.024 0.000 0.984 19 E HN 0.469 nan 8.360 nan 0.000 0.425 20 A N 1.156 123.986 122.820 0.017 0.000 2.483 20 A HA 0.401 4.722 4.320 0.002 0.000 0.238 20 A C 1.170 178.758 177.584 0.007 0.000 1.070 20 A CA 0.637 52.680 52.037 0.009 0.000 0.770 20 A CB -0.191 18.816 19.000 0.012 0.000 1.008 20 A HN 0.815 nan 8.150 nan 0.000 0.497 21 G N 0.278 109.079 108.800 0.002 0.000 2.160 21 G HA2 0.172 4.133 3.960 0.002 0.000 0.244 21 G HA3 0.172 4.133 3.960 0.002 0.000 0.244 21 G C 0.973 175.872 174.900 -0.002 0.000 1.022 21 G CA 0.939 46.040 45.100 0.001 0.000 0.741 21 G HN 2.653 nan 8.290 nan 0.000 0.508 22 A N -1.835 120.981 122.820 -0.007 0.000 2.596 22 A HA -0.202 4.119 4.320 0.002 0.000 0.300 22 A C 1.366 178.943 177.584 -0.012 0.000 1.495 22 A CA 1.659 53.689 52.037 -0.013 0.000 0.769 22 A CB -1.533 17.459 19.000 -0.013 0.000 1.047 22 A HN 1.453 nan 8.150 nan 0.000 0.436 23 L N -0.378 120.840 121.223 -0.008 0.000 2.672 23 L HA 0.403 4.744 4.340 0.002 0.000 0.236 23 L C 1.483 178.344 176.870 -0.016 0.000 1.186 23 L CA 0.474 55.312 54.840 -0.004 0.000 0.977 23 L CB -0.897 41.169 42.059 0.011 0.000 1.203 23 L HN 1.380 nan 8.230 nan 0.000 0.448 24 G N 1.211 109.992 108.800 -0.031 0.000 2.828 24 G HA2 -0.200 3.761 3.960 0.002 0.000 0.463 24 G HA3 -0.200 3.761 3.960 0.002 0.000 0.463 24 G C -2.775 172.075 174.900 -0.082 0.000 1.394 24 G CA -0.971 44.096 45.100 -0.054 0.000 0.862 24 G HN 0.111 nan 8.290 nan 0.000 0.540 25 P HA 0.415 nan 4.420 nan 0.000 0.271 25 P C 0.984 178.145 177.300 -0.232 0.000 1.216 25 P CA 0.709 63.675 63.100 -0.222 0.000 0.771 25 P CB 1.160 32.688 31.700 -0.287 0.000 0.864 26 A N 4.968 127.625 122.820 -0.270 0.000 1.892 26 A HA -0.076 4.245 4.320 0.002 0.000 0.218 26 A C 0.910 178.324 177.584 -0.284 0.000 1.188 26 A CA 1.263 53.151 52.037 -0.248 0.000 0.631 26 A CB -0.820 18.052 19.000 -0.213 0.000 0.822 26 A HN 0.798 nan 8.150 nan 0.000 0.447 27 W N -1.925 119.158 121.300 -0.361 0.000 3.018 27 W HA 0.596 5.256 4.660 0.001 0.000 0.382 27 W C -1.657 174.778 176.519 -0.140 0.000 1.161 27 W CA -0.489 56.699 57.345 -0.262 0.000 1.144 27 W CB -0.037 29.230 29.460 -0.322 0.000 1.499 27 W HN 0.316 nan 8.180 nan 0.000 0.596 28 D N -2.686 117.762 120.400 0.079 0.000 2.602 28 D HA 0.392 5.033 4.640 0.002 0.000 0.236 28 D C 0.923 177.354 176.300 0.218 0.000 1.209 28 D CA 0.082 54.039 54.000 -0.071 0.000 0.831 28 D CB 1.578 42.329 40.800 -0.082 0.000 1.478 28 D HN 0.509 nan 8.370 nan 0.000 0.438 29 E N 0.538 120.815 120.200 0.127 0.000 2.108 29 E HA -0.298 4.053 4.350 0.002 0.000 0.203 29 E C 1.848 178.535 176.600 0.144 0.000 1.022 29 E CA 2.622 59.137 56.400 0.192 0.000 0.823 29 E CB -1.420 28.334 29.700 0.090 0.000 0.744 29 E HN 0.685 nan 8.360 nan 0.000 0.456 30 S N -0.099 115.654 115.700 0.087 0.000 2.528 30 S HA -0.215 4.256 4.470 0.002 0.000 0.244 30 S C 1.895 176.539 174.600 0.072 0.000 0.982 30 S CA 1.554 59.790 58.200 0.059 0.000 0.953 30 S CB -0.217 63.005 63.200 0.036 0.000 0.754 30 S HN 0.695 nan 8.310 nan 0.000 0.529 31 Q N -0.033 119.840 119.800 0.123 0.000 2.392 31 Q HA 0.362 4.703 4.340 0.002 0.000 0.203 31 Q C -0.152 175.905 176.000 0.095 0.000 0.917 31 Q CA 0.081 55.953 55.803 0.115 0.000 0.939 31 Q CB 0.171 29.006 28.738 0.162 0.000 1.063 31 Q HN 0.570 nan 8.270 nan 0.000 0.516 32 L N 1.497 122.780 121.223 0.100 0.000 2.312 32 L HA 0.350 4.691 4.340 0.002 0.000 0.281 32 L C 0.222 177.095 176.870 0.005 0.000 1.070 32 L CA -0.532 54.351 54.840 0.072 0.000 0.805 32 L CB 1.018 43.136 42.059 0.099 0.000 1.174 32 L HN 0.021 nan 8.230 nan 0.000 0.434 33 R N 1.066 121.550 120.500 -0.027 0.000 2.679 33 R HA 0.239 4.580 4.340 0.002 0.000 0.269 33 R C -0.057 175.981 176.300 -0.438 0.000 1.076 33 R CA -0.248 55.724 56.100 -0.213 0.000 1.160 33 R CB 0.943 31.117 30.300 -0.210 0.000 1.054 33 R HN 0.535 nan 8.270 nan 0.000 0.507 34 S N 0.650 116.036 115.700 -0.523 0.000 2.525 34 S HA 0.506 4.977 4.470 0.002 0.000 0.290 34 S C -1.455 172.738 174.600 -0.678 0.000 1.152 34 S CA -0.519 57.407 58.200 -0.456 0.000 1.072 34 S CB 0.427 63.503 63.200 -0.207 0.000 1.027 34 S HN 0.354 nan 8.310 nan 0.000 0.500 35 Y N 0.755 120.967 120.300 -0.147 0.000 2.581 35 Y HA 0.319 4.870 4.550 0.001 0.000 0.345 35 Y C 1.363 177.092 175.900 -0.284 0.000 1.036 35 Y CA -0.973 56.981 58.100 -0.243 0.000 1.042 35 Y CB 1.575 39.678 38.460 -0.595 0.000 1.289 35 Y HN 0.674 nan 8.280 nan 0.000 0.471 36 S N 0.157 115.904 115.700 0.078 0.000 2.515 36 S HA 0.011 4.482 4.470 0.002 0.000 0.231 36 S C 0.129 174.743 174.600 0.023 0.000 0.987 36 S CA 0.222 58.480 58.200 0.097 0.000 0.936 36 S CB -0.918 62.462 63.200 0.299 0.000 0.766 36 S HN 0.413 nan 8.310 nan 0.000 0.528 37 F N 1.531 121.490 119.950 0.014 0.000 2.440 37 F HA 0.890 5.418 4.527 0.001 0.000 0.328 37 F C -2.638 173.159 175.800 -0.005 0.000 1.070 37 F CA -3.138 54.816 58.000 -0.075 0.000 1.011 37 F CB 0.038 38.910 39.000 -0.214 0.000 1.226 37 F HN -0.184 nan 8.300 nan 0.000 0.491 38 P HA 0.440 nan 4.420 nan 0.000 0.285 38 P C -1.269 176.116 177.300 0.141 0.000 1.269 38 P CA -0.372 62.771 63.100 0.072 0.000 0.844 38 P CB 1.957 33.673 31.700 0.028 0.000 1.094 39 T N -2.395 112.197 114.554 0.062 0.000 2.916 39 T HA 0.651 5.002 4.350 0.002 0.000 0.305 39 T C -0.197 174.492 174.700 -0.019 0.000 1.119 39 T CA -0.898 61.218 62.100 0.027 0.000 1.008 39 T CB 1.518 70.438 68.868 0.087 0.000 1.129 39 T HN 0.613 nan 8.240 nan 0.000 0.480 40 R N 0.483 120.931 120.500 -0.087 0.000 2.732 40 R HA 0.888 5.229 4.340 0.002 0.000 0.278 40 R C -3.158 173.174 176.300 0.054 0.000 0.976 40 R CA -1.842 54.235 56.100 -0.037 0.000 0.963 40 R CB 0.159 30.398 30.300 -0.101 0.000 1.150 40 R HN 0.815 nan 8.270 nan 0.000 0.478 41 P HA 0.328 nan 4.420 nan 0.000 0.278 41 P C -0.421 176.987 177.300 0.181 0.000 1.238 41 P CA -0.604 62.576 63.100 0.133 0.000 0.794 41 P CB 0.723 32.490 31.700 0.111 0.000 0.955 42 I N 3.929 124.596 120.570 0.161 0.000 2.441 42 I HA 0.173 4.344 4.170 0.002 0.000 0.287 42 I C -1.835 174.333 176.117 0.085 0.000 1.049 42 I CA -2.350 59.024 61.300 0.123 0.000 1.381 42 I CB 0.311 38.349 38.000 0.063 0.000 1.409 42 I HN 0.162 nan 8.210 nan 0.000 0.523 43 P HA 0.079 nan 4.420 nan 0.000 0.263 43 P C -0.854 176.473 177.300 0.045 0.000 1.195 43 P CA 0.009 63.142 63.100 0.055 0.000 0.762 43 P CB 0.311 32.037 31.700 0.043 0.000 0.799 44 R N 3.404 123.932 120.500 0.047 0.000 2.233 44 R HA 0.425 4.766 4.340 0.002 0.000 0.334 44 R C -0.102 176.211 176.300 0.021 0.000 1.037 44 R CA -0.375 55.747 56.100 0.038 0.000 0.920 44 R CB 0.181 30.512 30.300 0.052 0.000 1.137 44 R HN 0.484 nan 8.270 nan 0.000 0.492 45 L N 0.023 121.251 121.223 0.008 0.000 2.260 45 L HA 0.519 4.860 4.340 0.002 0.000 0.265 45 L C 0.286 177.136 176.870 -0.033 0.000 1.015 45 L CA -0.987 53.850 54.840 -0.006 0.000 0.826 45 L CB 1.813 43.874 42.059 0.002 0.000 1.373 45 L HN 0.352 nan 8.230 nan 0.000 0.450 46 S N -0.341 115.335 115.700 -0.039 0.000 2.508 46 S HA 0.068 4.539 4.470 0.002 0.000 0.284 46 S C 0.605 175.163 174.600 -0.070 0.000 1.192 46 S CA -0.515 57.643 58.200 -0.069 0.000 1.070 46 S CB 1.346 64.510 63.200 -0.060 0.000 1.004 46 S HN 0.664 nan 8.310 nan 0.000 0.493 47 Q N 3.292 123.017 119.800 -0.125 0.000 2.308 47 Q HA -0.128 4.213 4.340 0.002 0.000 0.209 47 Q C 1.450 177.439 176.000 -0.018 0.000 0.985 47 Q CA 2.395 58.137 55.803 -0.101 0.000 0.881 47 Q CB -0.510 28.040 28.738 -0.314 0.000 0.917 47 Q HN 0.808 nan 8.270 nan 0.000 0.443 48 S N -0.838 114.836 115.700 -0.044 0.000 2.524 48 S HA 0.020 4.491 4.470 0.002 0.000 0.216 48 S C 0.520 175.109 174.600 -0.018 0.000 0.987 48 S CA -0.133 58.052 58.200 -0.025 0.000 0.909 48 S CB 0.095 63.271 63.200 -0.039 0.000 0.781 48 S HN 0.249 nan 8.310 nan 0.000 0.521 49 D N 3.194 123.583 120.400 -0.019 0.000 2.417 49 D HA 0.217 4.858 4.640 0.002 0.000 0.250 49 D C -1.702 174.593 176.300 -0.008 0.000 1.166 49 D CA -1.835 52.157 54.000 -0.013 0.000 0.881 49 D CB 1.566 42.359 40.800 -0.012 0.000 1.164 49 D HN 0.032 nan 8.370 nan 0.000 0.467 50 P HA -0.089 nan 4.420 nan 0.000 0.216 50 P C 1.231 178.527 177.300 -0.008 0.000 1.150 50 P CA 1.045 64.139 63.100 -0.011 0.000 0.837 50 P CB 0.288 31.982 31.700 -0.010 0.000 0.786 51 R N -0.359 120.140 120.500 -0.002 0.000 2.091 51 R HA -0.121 4.220 4.340 0.002 0.000 0.238 51 R C 2.284 178.586 176.300 0.004 0.000 1.136 51 R CA 1.626 57.728 56.100 0.004 0.000 0.959 51 R CB -1.166 29.139 30.300 0.009 0.000 0.856 51 R HN 0.163 nan 8.270 nan 0.000 0.437 52 A N 1.160 123.983 122.820 0.005 0.000 1.865 52 A HA -0.248 4.073 4.320 0.002 0.000 0.217 52 A C 2.043 179.626 177.584 -0.002 0.000 1.191 52 A CA 1.732 53.777 52.037 0.013 0.000 0.623 52 A CB -0.496 18.517 19.000 0.022 0.000 0.826 52 A HN 0.257 nan 8.150 nan 0.000 0.444 53 E N -0.233 119.958 120.200 -0.015 0.000 2.118 53 E HA -0.219 4.132 4.350 0.002 0.000 0.195 53 E C 1.979 178.544 176.600 -0.059 0.000 0.992 53 E CA 1.580 57.949 56.400 -0.052 0.000 0.804 53 E CB -0.185 29.483 29.700 -0.055 0.000 0.741 53 E HN 0.726 nan 8.360 nan 0.000 0.458 54 E N -0.178 120.004 120.200 -0.031 0.000 2.031 54 E HA -0.209 4.143 4.350 0.002 0.000 0.193 54 E C 2.090 178.684 176.600 -0.010 0.000 0.994 54 E CA 1.281 57.670 56.400 -0.018 0.000 0.800 54 E CB -0.156 29.542 29.700 -0.003 0.000 0.752 54 E HN 0.306 nan 8.360 nan 0.000 0.447 55 L N 0.695 121.917 121.223 -0.003 0.000 2.083 55 L HA -0.203 4.138 4.340 0.002 0.000 0.209 55 L C 2.545 179.428 176.870 0.021 0.000 1.083 55 L CA 0.914 55.761 54.840 0.010 0.000 0.752 55 L CB -0.344 41.722 42.059 0.012 0.000 0.899 55 L HN 0.249 nan 8.230 nan 0.000 0.433 56 I N -0.545 119.993 120.570 -0.053 0.000 2.252 56 I HA -0.241 3.930 4.170 0.002 0.000 0.245 56 I C 2.592 178.637 176.117 -0.120 0.000 1.102 56 I CA 1.006 62.174 61.300 -0.220 0.000 1.385 56 I CB -0.248 37.525 38.000 -0.379 0.000 1.064 56 I HN 0.225 nan 8.210 nan 0.000 0.414 57 E N 1.653 121.796 120.200 -0.095 0.000 2.106 57 E HA -0.190 4.161 4.350 0.002 0.000 0.192 57 E C 1.540 178.160 176.600 0.033 0.000 0.984 57 E CA 1.527 57.895 56.400 -0.053 0.000 0.806 57 E CB -0.315 29.346 29.700 -0.065 0.000 0.750 57 E HN 0.458 nan 8.360 nan 0.000 0.458 58 N N 0.619 119.346 118.700 0.045 0.000 2.521 58 N HA -0.025 4.716 4.740 0.002 0.000 0.188 58 N C -0.764 174.821 175.510 0.124 0.000 1.146 58 N CA 0.340 53.439 53.050 0.081 0.000 0.893 58 N CB 0.116 38.642 38.487 0.066 0.000 0.975 58 N HN 0.157 nan 8.380 nan 0.000 0.451 59 E N 0.615 120.912 120.200 0.161 0.000 2.252 59 E HA -0.216 4.135 4.350 0.002 0.000 0.218 59 E C -1.035 175.556 176.600 -0.014 0.000 1.253 59 E CA 0.645 57.168 56.400 0.205 0.000 0.705 59 E CB -1.441 28.375 29.700 0.193 0.000 1.172 59 E HN 0.566 nan 8.360 nan 0.000 0.369 60 E N 0.554 120.699 120.200 -0.090 0.000 2.266 60 E HA 0.338 4.689 4.350 0.002 0.000 0.268 60 E C -2.357 173.949 176.600 -0.490 0.000 0.879 60 E CA -2.385 53.743 56.400 -0.452 0.000 0.762 60 E CB 1.963 31.556 29.700 -0.179 0.000 1.199 60 E HN -0.052 nan 8.360 nan 0.000 0.422 61 P HA -0.046 nan 4.420 nan 0.000 0.269 61 P C -0.655 176.532 177.300 -0.189 0.000 1.211 61 P CA 0.046 62.817 63.100 -0.548 0.000 0.781 61 P CB 0.908 32.235 31.700 -0.622 0.000 0.877 62 V N 2.161 122.053 119.914 -0.036 0.000 2.971 62 V HA 0.136 4.257 4.120 0.002 0.000 0.281 62 V C -1.179 174.958 176.094 0.072 0.000 1.470 62 V CA -0.725 61.595 62.300 0.033 0.000 0.966 62 V CB 2.342 34.206 31.823 0.069 0.000 1.156 62 V HN 0.219 nan 8.190 nan 0.000 0.441 63 V N 7.503 127.445 119.914 0.047 0.000 2.383 63 V HA 0.477 4.598 4.120 0.002 0.000 0.275 63 V C 0.034 176.139 176.094 0.018 0.000 1.036 63 V CA -0.351 61.976 62.300 0.046 0.000 0.889 63 V CB 1.364 33.212 31.823 0.042 0.000 0.985 63 V HN 0.682 nan 8.190 nan 0.000 0.459 64 L N 5.242 126.457 121.223 -0.012 0.000 2.255 64 L HA 0.299 4.640 4.340 0.002 0.000 0.289 64 L C 1.577 178.360 176.870 -0.144 0.000 1.046 64 L CA -0.204 54.577 54.840 -0.099 0.000 0.816 64 L CB 1.456 43.401 42.059 -0.189 0.000 1.197 64 L HN 0.851 nan 8.230 nan 0.000 0.427 65 T N -2.817 111.669 114.554 -0.115 0.000 3.055 65 T HA -0.051 4.300 4.350 0.002 0.000 0.265 65 T C 0.537 175.141 174.700 -0.159 0.000 1.111 65 T CA 0.651 62.687 62.100 -0.107 0.000 1.118 65 T CB -0.226 68.607 68.868 -0.057 0.000 0.909 65 T HN 0.642 nan 8.240 nan 0.000 0.501 66 D N 1.090 121.354 120.400 -0.226 0.000 2.945 66 D HA 0.141 4.782 4.640 0.002 0.000 0.369 66 D C 1.054 177.111 176.300 -0.404 0.000 1.294 66 D CA -0.205 53.638 54.000 -0.261 0.000 0.778 66 D CB 0.005 40.686 40.800 -0.198 0.000 1.188 66 D HN 0.356 nan 8.370 nan 0.000 0.479 67 T N -3.494 110.730 114.554 -0.550 0.000 3.009 67 T HA -0.022 4.329 4.350 0.002 0.000 0.258 67 T C 0.987 175.324 174.700 -0.604 0.000 1.063 67 T CA 0.206 61.803 62.100 -0.840 0.000 1.139 67 T CB -0.308 67.754 68.868 -1.343 0.000 0.890 67 T HN 0.169 nan 8.240 nan 0.000 0.471 68 N N 0.221 118.660 118.700 -0.436 0.000 2.782 68 N HA -0.136 4.605 4.740 0.002 0.000 0.251 68 N C 0.653 175.966 175.510 -0.329 0.000 1.101 68 N CA 0.781 53.654 53.050 -0.294 0.000 0.764 68 N CB -1.567 36.734 38.487 -0.310 0.000 1.122 68 N HN 0.377 nan 8.380 nan 0.000 0.561 69 L N 1.166 122.090 121.223 -0.497 0.000 2.013 69 L HA -0.113 4.228 4.340 0.002 0.000 0.212 69 L C 1.662 178.158 176.870 -0.625 0.000 1.073 69 L CA 2.424 56.915 54.840 -0.581 0.000 0.753 69 L CB -0.171 41.454 42.059 -0.723 0.000 0.890 69 L HN 0.271 nan 8.230 nan 0.000 0.432 70 V N -3.999 115.536 119.914 -0.632 0.000 2.804 70 V HA 0.151 4.272 4.120 0.002 0.000 0.360 70 V C 1.453 177.278 176.094 -0.449 0.000 1.282 70 V CA -0.536 61.245 62.300 -0.863 0.000 1.274 70 V CB -1.273 29.912 31.823 -1.064 0.000 1.415 70 V HN 0.418 nan 8.190 nan 0.000 0.610 71 Y N 3.208 123.309 120.300 -0.332 0.000 2.062 71 Y HA -0.113 4.437 4.550 -0.001 0.000 0.276 71 Y C -0.479 175.320 175.900 -0.169 0.000 1.189 71 Y CA 2.784 60.751 58.100 -0.221 0.000 1.130 71 Y CB -1.439 36.931 38.460 -0.150 0.000 0.959 71 Y HN 0.402 nan 8.280 nan 0.000 0.499 72 P HA -0.093 nan 4.420 nan 0.000 0.222 72 P C 0.950 178.095 177.300 -0.258 0.000 1.147 72 P CA 2.035 65.047 63.100 -0.147 0.000 0.790 72 P CB -0.240 31.547 31.700 0.146 0.000 0.780 73 A N -1.021 121.485 122.820 -0.523 0.000 2.178 73 A HA 0.046 4.367 4.320 0.002 0.000 0.211 73 A C 1.848 178.841 177.584 -0.985 0.000 1.157 73 A CA 0.325 51.516 52.037 -1.411 0.000 0.780 73 A CB -1.217 16.674 19.000 -1.848 0.000 0.828 73 A HN 0.117 nan 8.150 nan 0.000 0.476 74 L N -0.144 120.714 121.223 -0.607 0.000 2.450 74 L HA -0.158 4.183 4.340 0.002 0.000 0.224 74 L C 2.200 178.893 176.870 -0.295 0.000 1.149 74 L CA 1.572 56.162 54.840 -0.416 0.000 0.816 74 L CB -0.288 41.543 42.059 -0.380 0.000 0.932 74 L HN 0.584 nan 8.230 nan 0.000 0.449 75 K N -1.940 118.279 120.400 -0.301 0.000 2.404 75 K HA -0.010 4.311 4.320 0.002 0.000 0.194 75 K C -0.067 176.451 176.600 -0.136 0.000 1.023 75 K CA -0.469 55.688 56.287 -0.217 0.000 1.094 75 K CB 0.033 32.367 32.500 -0.276 0.000 0.841 75 K HN -0.043 nan 8.250 nan 0.000 0.523 76 W N 3.700 124.810 121.300 -0.317 0.000 2.137 76 W HA 0.162 4.823 4.660 0.001 0.000 0.344 76 W C 0.493 176.991 176.519 -0.035 0.000 1.286 76 W CA -0.568 56.672 57.345 -0.175 0.000 1.240 76 W CB 0.262 29.714 29.460 -0.014 0.000 1.141 76 W HN 0.328 nan 8.180 nan 0.000 0.579 77 D N -0.816 119.767 120.400 0.304 0.000 2.764 77 D HA 0.023 4.664 4.640 0.002 0.000 0.293 77 D C 0.485 176.935 176.300 0.249 0.000 1.287 77 D CA -0.672 53.464 54.000 0.227 0.000 0.768 77 D CB 0.626 41.516 40.800 0.150 0.000 1.288 77 D HN 0.270 nan 8.370 nan 0.000 0.426 78 L N 0.134 121.491 121.223 0.223 0.000 1.990 78 L HA -0.210 4.131 4.340 0.002 0.000 0.213 78 L C 2.688 179.698 176.870 0.233 0.000 1.072 78 L CA 2.196 57.197 54.840 0.268 0.000 0.755 78 L CB -0.547 41.588 42.059 0.126 0.000 0.889 78 L HN 0.639 nan 8.230 nan 0.000 0.432 79 E N -0.298 119.993 120.200 0.150 0.000 2.038 79 E HA -0.308 4.043 4.350 0.002 0.000 0.195 79 E C 2.279 178.927 176.600 0.080 0.000 1.000 79 E CA 1.762 58.226 56.400 0.106 0.000 0.803 79 E CB -0.330 29.423 29.700 0.089 0.000 0.750 79 E HN 0.434 nan 8.360 nan 0.000 0.448 80 Y N 1.277 121.571 120.300 -0.010 0.000 2.097 80 Y HA -0.253 4.298 4.550 0.003 0.000 0.282 80 Y C 2.159 177.938 175.900 -0.203 0.000 1.152 80 Y CA 2.037 60.094 58.100 -0.071 0.000 1.136 80 Y CB -0.332 38.109 38.460 -0.031 0.000 0.975 80 Y HN 0.048 nan 8.280 nan 0.000 0.498 81 L N 0.005 121.143 121.223 -0.141 0.000 1.994 81 L HA -0.288 4.053 4.340 0.002 0.000 0.208 81 L C 2.709 179.157 176.870 -0.704 0.000 1.071 81 L CA 2.007 56.500 54.840 -0.579 0.000 0.745 81 L CB -0.822 40.818 42.059 -0.699 0.000 0.892 81 L HN 0.330 nan 8.230 nan 0.000 0.431 82 Q N 0.212 119.803 119.800 -0.348 0.000 2.096 82 Q HA -0.302 4.039 4.340 0.002 0.000 0.204 82 Q C 2.059 177.972 176.000 -0.145 0.000 0.982 82 Q CA 1.985 57.755 55.803 -0.054 0.000 0.850 82 Q CB 0.021 28.898 28.738 0.233 0.000 0.901 82 Q HN 0.315 nan 8.270 nan 0.000 0.422 83 E N 0.919 121.004 120.200 -0.192 0.000 2.118 83 E HA -0.170 4.181 4.350 0.002 0.000 0.195 83 E C 0.142 176.581 176.600 -0.269 0.000 0.992 83 E CA 1.677 57.951 56.400 -0.210 0.000 0.804 83 E CB 0.170 29.721 29.700 -0.247 0.000 0.741 83 E HN 0.662 nan 8.360 nan 0.000 0.458 84 N N -1.019 117.445 118.700 -0.393 0.000 2.498 84 N HA -0.002 4.739 4.740 0.002 0.000 0.272 84 N C 0.466 175.770 175.510 -0.343 0.000 1.534 84 N CA -0.015 52.832 53.050 -0.339 0.000 0.873 84 N CB -0.718 37.552 38.487 -0.360 0.000 1.415 84 N HN 0.147 nan 8.380 nan 0.000 0.496 85 I N 0.509 120.855 120.570 -0.374 0.000 3.419 85 I HA 0.199 4.370 4.170 0.002 0.000 0.286 85 I C 0.654 176.719 176.117 -0.087 0.000 1.268 85 I CA 0.956 62.058 61.300 -0.330 0.000 1.414 85 I CB 0.036 37.672 38.000 -0.605 0.000 1.074 85 I HN 0.402 nan 8.210 nan 0.000 0.457 86 G N -0.267 108.499 108.800 -0.057 0.000 2.408 86 G HA2 -0.187 3.774 3.960 0.002 0.000 0.682 86 G HA3 -0.187 3.774 3.960 0.002 0.000 0.682 86 G C -0.099 174.871 174.900 0.116 0.000 1.303 86 G CA -0.063 45.057 45.100 0.034 0.000 0.966 86 G HN 0.158 nan 8.290 nan 0.000 0.560 87 N N -0.575 118.193 118.700 0.113 0.000 2.205 87 N HA 0.572 5.313 4.740 0.002 0.000 0.201 87 N C 1.570 177.180 175.510 0.168 0.000 1.128 87 N CA 1.321 54.456 53.050 0.141 0.000 0.867 87 N CB 0.568 39.105 38.487 0.082 0.000 0.996 87 N HN 1.922 nan 8.380 nan 0.000 0.503 88 G N -0.085 108.804 108.800 0.149 0.000 2.750 88 G HA2 0.338 4.299 3.960 0.002 0.000 0.250 88 G HA3 0.338 4.299 3.960 0.002 0.000 0.250 88 G C -0.865 174.121 174.900 0.144 0.000 1.230 88 G CA 0.064 45.200 45.100 0.061 0.000 0.883 88 G HN 0.489 nan 8.290 nan 0.000 0.573 89 D N -0.961 119.445 120.400 0.011 0.000 2.210 89 D HA 0.472 5.113 4.640 0.002 0.000 0.249 89 D C -0.676 175.596 176.300 -0.046 0.000 1.062 89 D CA 0.225 54.275 54.000 0.082 0.000 0.891 89 D CB 1.211 42.022 40.800 0.018 0.000 1.186 89 D HN 0.103 nan 8.370 nan 0.000 0.432 90 F N 0.932 120.883 119.950 0.000 0.000 2.426 90 F HA 0.292 4.821 4.527 0.002 0.000 0.348 90 F C 0.490 176.250 175.800 -0.066 0.000 1.124 90 F CA -0.980 57.014 58.000 -0.009 0.000 1.008 90 F CB 1.355 40.365 39.000 0.017 0.000 1.139 90 F HN 0.105 nan 8.300 nan 0.000 0.452 91 S N 2.430 118.151 115.700 0.035 0.000 2.537 91 S HA 0.378 4.849 4.470 0.002 0.000 0.286 91 S C -0.237 174.323 174.600 -0.066 0.000 1.299 91 S CA -0.365 57.801 58.200 -0.056 0.000 1.067 91 S CB 0.454 63.648 63.200 -0.011 0.000 0.864 91 S HN 0.357 nan 8.310 nan 0.000 0.494 92 V N 4.696 124.484 119.914 -0.210 0.000 2.524 92 V HA 0.317 4.438 4.120 0.002 0.000 0.297 92 V C -1.245 174.747 176.094 -0.170 0.000 1.035 92 V CA -0.785 61.442 62.300 -0.122 0.000 0.867 92 V CB 0.999 32.773 31.823 -0.081 0.000 1.004 92 V HN 0.819 nan 8.190 nan 0.000 0.426 93 Y N 2.394 122.787 120.300 0.155 0.000 2.323 93 Y HA 0.739 5.290 4.550 0.001 0.000 0.331 93 Y C 0.827 176.977 175.900 0.418 0.000 1.092 93 Y CA 0.069 58.340 58.100 0.286 0.000 1.150 93 Y CB 1.529 40.207 38.460 0.364 0.000 1.200 93 Y HN 0.753 nan 8.280 nan 0.000 0.472 94 S N 1.467 117.422 115.700 0.426 0.000 2.607 94 S HA 0.958 5.429 4.470 0.002 0.000 0.303 94 S C -0.708 173.990 174.600 0.162 0.000 1.086 94 S CA -0.443 57.957 58.200 0.333 0.000 0.995 94 S CB 1.441 64.749 63.200 0.179 0.000 1.084 94 S HN 0.937 nan 8.310 nan 0.000 0.507 95 A N -0.268 122.553 122.820 0.000 0.000 2.599 95 A HA 0.828 5.149 4.320 0.002 0.000 0.294 95 A C 0.690 178.181 177.584 -0.156 0.000 1.055 95 A CA 0.486 52.391 52.037 -0.221 0.000 0.683 95 A CB 0.172 18.758 19.000 -0.691 0.000 1.278 95 A HN 1.737 nan 8.150 nan 0.000 0.412 96 S N -0.135 115.482 115.700 -0.137 0.000 2.357 96 S HA 0.273 4.744 4.470 0.002 0.000 0.221 96 S C 1.392 175.950 174.600 -0.069 0.000 1.031 96 S CA 2.242 60.397 58.200 -0.074 0.000 0.982 96 S CB -0.290 62.871 63.200 -0.064 0.000 0.853 96 S HN 1.490 nan 8.310 nan 0.000 0.458 97 T N 0.158 114.630 114.554 -0.136 0.000 2.810 97 T HA 0.337 4.688 4.350 0.002 0.000 0.277 97 T C 1.077 175.695 174.700 -0.136 0.000 0.973 97 T CA 0.148 62.176 62.100 -0.120 0.000 0.949 97 T CB 0.296 69.038 68.868 -0.211 0.000 1.075 97 T HN 0.522 nan 8.240 nan 0.000 0.537 98 H N 0.018 119.102 119.070 0.025 0.000 2.539 98 H HA 0.351 4.908 4.556 0.002 0.000 0.267 98 H C -0.047 175.403 175.328 0.203 0.000 0.982 98 H CA -0.131 55.998 56.048 0.136 0.000 1.146 98 H CB 0.055 29.920 29.762 0.170 0.000 1.382 98 H HN 0.318 nan 8.280 nan 0.000 0.577 99 K N 1.115 121.349 120.400 -0.277 0.000 2.263 99 K HA 0.219 4.540 4.320 0.002 0.000 0.272 99 K C -1.306 175.263 176.600 -0.053 0.000 1.033 99 K CA -0.727 55.524 56.287 -0.060 0.000 0.884 99 K CB 0.957 33.368 32.500 -0.148 0.000 1.107 99 K HN -0.021 nan 8.250 nan 0.000 0.460 100 F N 3.752 123.748 119.950 0.077 0.000 2.395 100 F HA 0.155 4.684 4.527 0.002 0.000 0.347 100 F C 0.126 175.956 175.800 0.049 0.000 1.157 100 F CA -0.982 57.071 58.000 0.089 0.000 1.272 100 F CB 0.147 39.228 39.000 0.135 0.000 1.607 100 F HN 0.327 nan 8.300 nan 0.000 0.571 101 L N 3.439 124.753 121.223 0.152 0.000 2.534 101 L HA 0.054 4.395 4.340 0.002 0.000 0.271 101 L C -0.371 176.621 176.870 0.204 0.000 1.178 101 L CA -0.173 54.747 54.840 0.134 0.000 0.907 101 L CB -0.411 41.706 42.059 0.096 0.000 1.164 101 L HN 0.409 nan 8.230 nan 0.000 0.482 102 Y N 6.680 126.988 120.300 0.014 0.000 2.425 102 Y HA 0.395 4.946 4.550 0.002 0.000 0.331 102 Y C -0.894 175.066 175.900 0.101 0.000 1.157 102 Y CA -0.355 57.733 58.100 -0.021 0.000 1.372 102 Y CB 0.312 38.612 38.460 -0.267 0.000 1.253 102 Y HN 0.586 nan 8.280 nan 0.000 0.536 103 Y N 2.982 122.723 120.300 -0.932 0.000 2.406 103 Y HA 0.415 4.966 4.550 0.002 0.000 0.340 103 Y C -1.174 174.166 175.900 -0.934 0.000 0.975 103 Y CA -2.440 55.215 58.100 -0.742 0.000 1.056 103 Y CB 0.808 39.191 38.460 -0.128 0.000 1.210 103 Y HN 0.555 nan 8.280 nan 0.000 0.448 104 D N 3.305 123.282 120.400 -0.705 0.000 2.336 104 D HA 0.110 4.751 4.640 0.002 0.000 0.249 104 D C 0.496 176.636 176.300 -0.267 0.000 1.213 104 D CA 0.210 53.931 54.000 -0.465 0.000 0.870 104 D CB 0.955 41.601 40.800 -0.256 0.000 1.076 104 D HN 0.869 nan 8.370 nan 0.000 0.483 105 E N 2.875 122.927 120.200 -0.248 0.000 2.077 105 E HA -0.215 4.136 4.350 0.002 0.000 0.193 105 E C 1.993 178.567 176.600 -0.044 0.000 0.989 105 E CA 1.536 57.879 56.400 -0.095 0.000 0.800 105 E CB -0.031 29.610 29.700 -0.099 0.000 0.746 105 E HN 0.557 nan 8.360 nan 0.000 0.452 106 K N 1.791 122.156 120.400 -0.057 0.000 2.360 106 K HA -0.159 4.162 4.320 0.002 0.000 0.201 106 K C 1.714 178.304 176.600 -0.016 0.000 1.046 106 K CA 1.537 57.807 56.287 -0.028 0.000 0.940 106 K CB -0.534 31.948 32.500 -0.030 0.000 0.748 106 K HN 0.051 nan 8.250 nan 0.000 0.465 107 K N -0.914 119.461 120.400 -0.042 0.000 2.353 107 K HA 0.304 4.625 4.320 0.002 0.000 0.195 107 K C 1.913 178.503 176.600 -0.017 0.000 1.031 107 K CA 0.202 56.472 56.287 -0.028 0.000 1.079 107 K CB 0.201 32.648 32.500 -0.088 0.000 0.857 107 K HN 0.313 nan 8.250 nan 0.000 0.535 108 M N 0.393 119.990 119.600 -0.005 0.000 2.435 108 M HA -0.159 4.322 4.480 0.002 0.000 0.262 108 M C 2.190 178.544 176.300 0.090 0.000 1.065 108 M CA 1.164 56.496 55.300 0.054 0.000 1.076 108 M CB -0.430 32.241 32.600 0.119 0.000 1.403 108 M HN 0.186 nan 8.290 nan 0.000 0.454 109 A N 1.740 124.602 122.820 0.071 0.000 1.841 109 A HA -0.214 4.107 4.320 0.002 0.000 0.216 109 A C 1.856 179.492 177.584 0.086 0.000 1.199 109 A CA 2.062 54.139 52.037 0.066 0.000 0.621 109 A CB -0.941 18.087 19.000 0.047 0.000 0.835 109 A HN 0.520 nan 8.150 nan 0.000 0.445 110 N N -0.641 118.137 118.700 0.130 0.000 2.132 110 N HA -0.154 4.587 4.740 0.002 0.000 0.191 110 N C -0.412 175.136 175.510 0.062 0.000 1.015 110 N CA 1.165 54.301 53.050 0.143 0.000 0.864 110 N CB -0.375 38.315 38.487 0.338 0.000 1.006 110 N HN 0.438 nan 8.380 nan 0.000 0.430 111 F N 0.739 120.661 119.950 -0.047 0.000 2.453 111 F HA 0.226 4.755 4.527 0.002 0.000 0.358 111 F C 0.958 176.774 175.800 0.027 0.000 1.129 111 F CA -0.625 57.360 58.000 -0.025 0.000 1.200 111 F CB 0.865 39.786 39.000 -0.132 0.000 1.431 111 F HN -0.260 nan 8.300 nan 0.000 0.503 112 Q N -0.355 119.518 119.800 0.122 0.000 2.541 112 Q HA -0.083 4.258 4.340 0.002 0.000 0.215 112 Q C 0.741 176.808 176.000 0.111 0.000 0.977 112 Q CA 0.675 56.536 55.803 0.098 0.000 0.934 112 Q CB -0.741 28.023 28.738 0.042 0.000 0.988 112 Q HN 0.596 nan 8.270 nan 0.000 0.521 113 N N -0.191 118.608 118.700 0.165 0.000 2.321 113 N HA 0.217 4.958 4.740 0.002 0.000 0.242 113 N C -1.069 174.589 175.510 0.247 0.000 1.141 113 N CA -0.161 52.986 53.050 0.162 0.000 0.864 113 N CB 0.347 38.922 38.487 0.147 0.000 1.100 113 N HN 0.266 nan 8.380 nan 0.000 0.510 114 F N 1.755 121.745 119.950 0.067 0.000 2.388 114 F HA 0.556 5.084 4.527 0.001 0.000 0.358 114 F C 0.049 175.825 175.800 -0.040 0.000 1.122 114 F CA -1.310 56.702 58.000 0.020 0.000 1.056 114 F CB 0.288 39.251 39.000 -0.061 0.000 1.155 114 F HN -0.175 nan 8.300 nan 0.000 0.461 115 K N 6.790 126.828 120.400 -0.603 0.000 2.292 115 K HA 0.563 4.884 4.320 0.002 0.000 0.270 115 K C -2.820 173.189 176.600 -0.986 0.000 1.062 115 K CA -1.843 54.087 56.287 -0.595 0.000 0.916 115 K CB -0.373 nan 32.500 nan 0.000 1.166 115 K HN 0.537 nan 8.250 nan 0.000 0.458 116 P HA 0.139 nan 4.420 nan 0.000 0.262 116 P C 1.057 177.998 177.300 -0.599 0.000 1.182 116 P CA 0.160 62.664 63.100 -0.993 0.000 0.761 116 P CB 1.280 32.491 31.700 -0.815 0.000 0.795 117 R N 1.273 121.473 120.500 -0.500 0.000 2.173 117 R HA 0.377 4.718 4.340 0.002 0.000 0.208 117 R C 1.344 177.507 176.300 -0.228 0.000 1.035 117 R CA 1.504 57.430 56.100 -0.291 0.000 1.004 117 R CB -1.088 nan 30.300 nan 0.000 0.917 117 R HN 0.663 nan 8.270 nan 0.000 0.462 118 S N 1.195 116.775 115.700 -0.199 0.000 2.561 118 S HA 0.650 5.121 4.470 0.002 0.000 0.303 118 S C -0.879 173.818 174.600 0.162 0.000 1.110 118 S CA -0.878 57.335 58.200 0.022 0.000 1.034 118 S CB 0.832 64.159 63.200 0.212 0.000 1.010 118 S HN 0.371 nan 8.310 nan 0.000 0.482 119 N N 1.783 120.587 118.700 0.173 0.000 2.399 119 N HA 0.354 5.095 4.740 0.002 0.000 0.295 119 N C -0.449 175.144 175.510 0.138 0.000 1.048 119 N CA -0.464 52.697 53.050 0.184 0.000 0.886 119 N CB 1.915 40.438 38.487 0.061 0.000 1.185 119 N HN 0.745 nan 8.380 nan 0.000 0.487 120 R N 0.904 121.421 120.500 0.029 0.000 2.543 120 R HA 0.289 4.630 4.340 0.002 0.000 0.268 120 R C -0.639 175.546 176.300 -0.192 0.000 1.067 120 R CA -0.216 55.671 56.100 -0.355 0.000 1.142 120 R CB 0.815 30.795 30.300 -0.534 0.000 1.110 120 R HN 0.692 nan 8.270 nan 0.000 0.549 121 E N 1.640 121.702 120.200 -0.230 0.000 2.506 121 E HA 0.083 4.434 4.350 0.002 0.000 0.308 121 E C -1.447 175.098 176.600 -0.091 0.000 0.931 121 E CA -0.622 55.712 56.400 -0.109 0.000 0.800 121 E CB 0.989 30.660 29.700 -0.048 0.000 1.292 121 E HN 0.473 nan 8.360 nan 0.000 0.401 122 E N 4.162 124.326 120.200 -0.060 0.000 2.383 122 E HA 0.426 4.777 4.350 0.002 0.000 0.264 122 E C 0.243 176.847 176.600 0.007 0.000 1.050 122 E CA 0.200 56.586 56.400 -0.024 0.000 0.896 122 E CB 1.048 30.736 29.700 -0.020 0.000 0.982 122 E HN 0.643 nan 8.360 nan 0.000 0.424 123 M N -1.100 118.530 119.600 0.050 0.000 3.069 123 M HA 0.412 4.893 4.480 0.002 0.000 0.274 123 M C -1.427 174.933 176.300 0.100 0.000 1.146 123 M CA -1.170 54.153 55.300 0.038 0.000 0.807 123 M CB 1.420 34.017 32.600 -0.004 0.000 1.621 123 M HN -0.132 nan 8.290 nan 0.000 0.521 124 K N 0.776 121.164 120.400 -0.020 0.000 2.174 124 K HA 0.336 4.657 4.320 0.002 0.000 0.275 124 K C 0.202 176.716 176.600 -0.145 0.000 1.015 124 K CA -0.397 55.886 56.287 -0.008 0.000 0.933 124 K CB 0.949 33.386 32.500 -0.104 0.000 1.025 124 K HN 0.741 nan 8.250 nan 0.000 0.463 125 F N 2.809 122.580 119.950 -0.298 0.000 2.063 125 F HA -0.352 4.176 4.527 0.002 0.000 0.298 125 F C 2.476 178.181 175.800 -0.159 0.000 1.105 125 F CA 2.657 60.409 58.000 -0.414 0.000 1.215 125 F CB -0.333 38.322 39.000 -0.575 0.000 0.972 125 F HN 0.875 nan 8.300 nan 0.000 0.483 126 H N -1.303 117.823 119.070 0.094 0.000 2.457 126 H HA -0.113 4.444 4.556 0.001 0.000 0.297 126 H C 1.775 177.084 175.328 -0.033 0.000 1.092 126 H CA 1.908 57.976 56.048 0.034 0.000 1.309 126 H CB -0.948 28.841 29.762 0.044 0.000 1.382 126 H HN 0.489 nan 8.280 nan 0.000 0.535 127 E N -0.417 119.407 120.200 -0.626 0.000 2.076 127 E HA -0.081 4.270 4.350 0.002 0.000 0.190 127 E C 1.658 178.167 176.600 -0.151 0.000 0.979 127 E CA 0.834 57.017 56.400 -0.362 0.000 0.807 127 E CB -0.221 29.262 29.700 -0.362 0.000 0.761 127 E HN 0.486 nan 8.360 nan 0.000 0.454 128 F N 1.763 121.515 119.950 -0.331 0.000 2.095 128 F HA -0.201 4.327 4.527 0.001 0.000 0.298 128 F C 1.985 177.617 175.800 -0.280 0.000 1.104 128 F CA 1.063 58.876 58.000 -0.312 0.000 1.232 128 F CB -0.469 38.245 39.000 -0.476 0.000 0.987 128 F HN -0.221 nan 8.300 nan 0.000 0.475 129 V N 0.589 120.141 119.914 -0.604 0.000 2.490 129 V HA -0.264 3.857 4.120 0.002 0.000 0.250 129 V C 2.241 178.141 176.094 -0.323 0.000 1.061 129 V CA 2.178 64.143 62.300 -0.559 0.000 1.064 129 V CB -0.834 30.825 31.823 -0.272 0.000 0.670 129 V HN 0.385 nan 8.190 nan 0.000 0.461 130 E N 0.167 120.253 120.200 -0.190 0.000 2.021 130 E HA -0.168 4.183 4.350 0.002 0.000 0.189 130 E C 2.451 178.985 176.600 -0.109 0.000 0.980 130 E CA 1.229 57.572 56.400 -0.096 0.000 0.803 130 E CB -0.233 29.459 29.700 -0.012 0.000 0.766 130 E HN 0.353 nan 8.360 nan 0.000 0.449 131 K N 0.986 121.325 120.400 -0.102 0.000 2.113 131 K HA -0.172 4.149 4.320 0.002 0.000 0.208 131 K C 2.129 178.670 176.600 -0.097 0.000 1.047 131 K CA 1.191 57.443 56.287 -0.059 0.000 0.928 131 K CB -0.682 31.817 32.500 -0.002 0.000 0.716 131 K HN 0.161 nan 8.250 nan 0.000 0.446 132 L N 0.944 122.026 121.223 -0.236 0.000 2.156 132 L HA 0.079 4.420 4.340 0.002 0.000 0.208 132 L C 2.685 179.448 176.870 -0.179 0.000 1.095 132 L CA 2.667 57.342 54.840 -0.275 0.000 0.770 132 L CB -1.111 40.565 42.059 -0.639 0.000 0.914 132 L HN 0.498 nan 8.230 nan 0.000 0.439 133 Q N -0.290 119.410 119.800 -0.166 0.000 2.187 133 Q HA -0.029 4.312 4.340 0.002 0.000 0.199 133 Q C 1.888 177.853 176.000 -0.059 0.000 0.957 133 Q CA 1.871 57.613 55.803 -0.101 0.000 0.857 133 Q CB -1.817 26.868 28.738 -0.088 0.000 0.929 133 Q HN 0.728 nan 8.270 nan 0.000 0.453 134 D N 0.834 121.203 120.400 -0.051 0.000 2.077 134 D HA -0.053 4.588 4.640 0.002 0.000 0.196 134 D C 2.010 178.300 176.300 -0.016 0.000 0.986 134 D CA 1.566 55.550 54.000 -0.026 0.000 0.829 134 D CB -0.454 40.336 40.800 -0.017 0.000 0.983 134 D HN 0.596 nan 8.370 nan 0.000 0.453 135 I N 0.684 121.245 120.570 -0.014 0.000 2.194 135 I HA -0.194 3.977 4.170 0.002 0.000 0.246 135 I C 3.493 179.609 176.117 -0.002 0.000 1.093 135 I CA 2.006 63.307 61.300 0.001 0.000 1.355 135 I CB -0.868 37.140 38.000 0.014 0.000 1.046 135 I HN 0.442 nan 8.210 nan 0.000 0.413 136 Q N 1.232 121.022 119.800 -0.017 0.000 2.234 136 Q HA -0.266 4.075 4.340 0.002 0.000 0.206 136 Q C 2.020 178.015 176.000 -0.009 0.000 0.980 136 Q CA 1.948 57.741 55.803 -0.016 0.000 0.869 136 Q CB -0.944 nan 28.738 nan 0.000 0.912 136 Q HN 0.849 nan 8.270 nan 0.000 0.436 137 Q N -0.756 119.038 119.800 -0.010 0.000 2.396 137 Q HA 0.027 4.368 4.340 0.002 0.000 0.220 137 Q C 1.865 177.865 176.000 0.000 0.000 0.900 137 Q CA 0.609 56.409 55.803 -0.005 0.000 0.925 137 Q CB 0.137 28.870 28.738 -0.008 0.000 1.065 137 Q HN 0.656 nan 8.270 nan 0.000 0.535 138 R N 0.374 120.875 120.500 0.001 0.000 2.317 138 R HA 0.323 4.664 4.340 0.002 0.000 0.208 138 R C 0.969 177.274 176.300 0.009 0.000 0.914 138 R CA 0.559 56.663 56.100 0.005 0.000 1.060 138 R CB -0.190 30.114 30.300 0.005 0.000 1.015 138 R HN 0.208 nan 8.270 nan 0.000 0.498 139 G N 0.375 109.181 108.800 0.011 0.000 2.305 139 G HA2 -0.273 3.688 3.960 0.002 0.000 0.287 139 G HA3 -0.273 3.688 3.960 0.002 0.000 0.287 139 G C 0.397 175.309 174.900 0.021 0.000 1.036 139 G CA 0.105 45.215 45.100 0.016 0.000 0.887 139 G HN 0.717 nan 8.290 nan 0.000 0.505 140 G N -1.878 106.936 108.800 0.022 0.000 2.636 140 G HA2 0.602 4.563 3.960 0.002 0.000 0.246 140 G HA3 0.602 4.563 3.960 0.002 0.000 0.246 140 G C 0.752 175.675 174.900 0.037 0.000 1.216 140 G CA 0.906 46.022 45.100 0.027 0.000 0.854 140 G HN 1.222 nan 8.290 nan 0.000 0.572 141 E N -0.564 119.660 120.200 0.039 0.000 2.400 141 E HA 0.124 4.475 4.350 0.002 0.000 0.195 141 E C 1.079 177.715 176.600 0.060 0.000 1.012 141 E CA 0.659 57.089 56.400 0.049 0.000 0.875 141 E CB -0.248 29.477 29.700 0.041 0.000 0.859 141 E HN 0.745 nan 8.360 nan 0.000 0.498 142 E N 0.223 120.457 120.200 0.057 0.000 2.415 142 E HA 0.198 4.549 4.350 0.002 0.000 0.262 142 E C -0.246 176.424 176.600 0.115 0.000 1.038 142 E CA -0.164 56.279 56.400 0.071 0.000 0.921 142 E CB 0.426 30.165 29.700 0.064 0.000 0.950 142 E HN 0.332 nan 8.360 nan 0.000 0.438 143 R N 2.707 123.306 120.500 0.166 0.000 2.807 143 R HA 0.584 4.925 4.340 0.002 0.000 0.276 143 R C -0.890 175.673 176.300 0.437 0.000 0.979 143 R CA -0.760 55.520 56.100 0.300 0.000 0.928 143 R CB 1.380 31.921 30.300 0.401 0.000 1.191 143 R HN 0.439 nan 8.270 nan 0.000 0.471 144 L N 1.006 122.493 121.223 0.440 0.000 2.350 144 L HA 0.598 4.939 4.340 0.002 0.000 0.260 144 L C -1.475 175.566 176.870 0.284 0.000 1.015 144 L CA -1.086 54.021 54.840 0.444 0.000 0.821 144 L CB 1.770 44.091 42.059 0.436 0.000 1.370 144 L HN 0.491 nan 8.230 nan 0.000 0.416 145 Y N 1.973 122.321 120.300 0.080 0.000 2.287 145 Y HA 0.376 4.927 4.550 0.002 0.000 0.321 145 Y C -1.302 174.524 175.900 -0.122 0.000 1.173 145 Y CA -0.901 57.092 58.100 -0.178 0.000 1.124 145 Y CB 1.669 39.732 38.460 -0.662 0.000 1.201 145 Y HN 0.405 nan 8.280 nan 0.000 0.421 146 L N 6.367 127.609 121.223 0.032 0.000 2.278 146 L HA 0.492 4.833 4.340 0.002 0.000 0.287 146 L C -0.885 176.053 176.870 0.113 0.000 1.072 146 L CA 0.059 54.807 54.840 -0.154 0.000 0.819 146 L CB 0.447 42.092 42.059 -0.689 0.000 1.176 146 L HN 0.675 nan 8.230 nan 0.000 0.435 147 Q N 5.179 125.067 119.800 0.147 0.000 2.490 147 Q HA 0.338 4.679 4.340 0.002 0.000 0.255 147 Q C -1.385 174.705 176.000 0.150 0.000 0.997 147 Q CA -0.506 55.358 55.803 0.103 0.000 0.709 147 Q CB 2.001 30.708 28.738 -0.050 0.000 1.255 147 Q HN 0.506 nan 8.270 nan 0.000 0.486 148 Q N 1.059 120.941 119.800 0.137 0.000 2.331 148 Q HA 0.395 4.736 4.340 0.002 0.000 0.272 148 Q C -1.092 174.942 176.000 0.056 0.000 1.062 148 Q CA -0.323 55.523 55.803 0.071 0.000 0.806 148 Q CB 1.980 30.733 28.738 0.024 0.000 1.312 148 Q HN 0.422 nan 8.270 nan 0.000 0.431 149 T N 3.465 118.027 114.554 0.014 0.000 2.918 149 T HA 0.339 4.690 4.350 0.002 0.000 0.302 149 T C 0.025 174.715 174.700 -0.015 0.000 1.045 149 T CA -0.380 61.739 62.100 0.031 0.000 1.114 149 T CB 0.238 69.116 68.868 0.016 0.000 0.965 149 T HN 0.508 nan 8.240 nan 0.000 0.540 150 L N 4.090 125.332 121.223 0.033 0.000 2.295 150 L HA 0.251 4.592 4.340 0.002 0.000 0.288 150 L C 0.872 177.676 176.870 -0.109 0.000 1.079 150 L CA -0.797 54.037 54.840 -0.011 0.000 0.830 150 L CB -0.209 41.915 42.059 0.108 0.000 1.200 150 L HN 0.740 nan 8.230 nan 0.000 0.438 151 N N 1.402 120.016 118.700 -0.143 0.000 2.477 151 N HA 0.113 4.854 4.740 0.002 0.000 0.284 151 N C 0.325 175.735 175.510 -0.166 0.000 1.353 151 N CA -0.297 52.665 53.050 -0.147 0.000 0.907 151 N CB 0.381 38.780 38.487 -0.146 0.000 1.096 151 N HN 0.307 nan 8.380 nan 0.000 0.479 152 D N -1.517 118.801 120.400 -0.136 0.000 2.431 152 D HA -0.038 4.603 4.640 0.002 0.000 0.235 152 D C 1.246 177.482 176.300 -0.107 0.000 0.980 152 D CA 1.426 55.351 54.000 -0.125 0.000 0.912 152 D CB -0.602 40.140 40.800 -0.097 0.000 1.056 152 D HN 0.685 nan 8.370 nan 0.000 0.494 153 T N 0.035 114.531 114.554 -0.095 0.000 3.179 153 T HA -0.036 4.315 4.350 0.002 0.000 0.269 153 T C 1.022 175.688 174.700 -0.058 0.000 1.187 153 T CA 0.035 62.093 62.100 -0.069 0.000 1.054 153 T CB -0.804 68.025 68.868 -0.065 0.000 0.874 153 T HN -0.204 nan 8.240 nan 0.000 0.568 154 V N 1.898 121.761 119.914 -0.084 0.000 2.740 154 V HA 0.453 4.574 4.120 0.002 0.000 0.303 154 V C 1.641 177.691 176.094 -0.073 0.000 1.054 154 V CA -0.384 61.870 62.300 -0.077 0.000 1.106 154 V CB 0.220 31.972 31.823 -0.117 0.000 0.957 154 V HN 0.632 nan 8.190 nan 0.000 0.486 155 G N 3.013 111.763 108.800 -0.083 0.000 2.732 155 G HA2 0.313 4.274 3.960 0.002 0.000 0.244 155 G HA3 0.313 4.274 3.960 0.002 0.000 0.244 155 G C 1.036 175.889 174.900 -0.078 0.000 1.226 155 G CA 0.217 45.260 45.100 -0.096 0.000 0.860 155 G HN 1.041 nan 8.290 nan 0.000 0.583 156 R N -0.494 119.965 120.500 -0.069 0.000 2.075 156 R HA -0.032 4.309 4.340 0.002 0.000 0.232 156 R C 2.647 178.936 176.300 -0.018 0.000 1.126 156 R CA 2.086 58.162 56.100 -0.041 0.000 0.963 156 R CB -1.149 29.130 30.300 -0.035 0.000 0.858 156 R HN 0.471 nan 8.270 nan 0.000 0.435 157 K N 0.471 120.847 120.400 -0.039 0.000 2.057 157 K HA 0.083 4.404 4.320 0.002 0.000 0.206 157 K C 2.314 178.964 176.600 0.083 0.000 1.050 157 K CA 1.172 57.470 56.287 0.019 0.000 0.935 157 K CB -0.446 32.032 32.500 -0.037 0.000 0.715 157 K HN 0.475 nan 8.250 nan 0.000 0.439 158 I N 0.796 121.366 120.570 -0.001 0.000 2.286 158 I HA -0.166 4.005 4.170 0.002 0.000 0.248 158 I C 2.251 178.467 176.117 0.166 0.000 1.115 158 I CA 1.393 62.730 61.300 0.062 0.000 1.392 158 I CB -1.226 36.711 38.000 -0.105 0.000 1.065 158 I HN 0.012 nan 8.210 nan 0.000 0.418 159 V N 0.006 119.959 119.914 0.065 0.000 2.548 159 V HA -0.218 3.903 4.120 0.002 0.000 0.249 159 V C 2.582 178.747 176.094 0.117 0.000 1.055 159 V CA 1.094 63.425 62.300 0.050 0.000 1.065 159 V CB -0.434 31.374 31.823 -0.026 0.000 0.681 159 V HN 0.307 nan 8.190 nan 0.000 0.462 160 M N -0.255 119.415 119.600 0.116 0.000 2.077 160 M HA -0.123 4.358 4.480 0.002 0.000 0.261 160 M C 2.083 178.482 176.300 0.165 0.000 1.070 160 M CA 1.743 57.119 55.300 0.127 0.000 1.125 160 M CB -1.149 31.522 32.600 0.118 0.000 1.339 160 M HN 0.354 nan 8.290 nan 0.000 0.409 161 D N -0.396 120.143 120.400 0.231 0.000 2.123 161 D HA -0.193 4.448 4.640 0.002 0.000 0.196 161 D C 1.890 178.182 176.300 -0.013 0.000 0.992 161 D CA 1.177 55.337 54.000 0.266 0.000 0.833 161 D CB -0.529 40.622 40.800 0.585 0.000 0.954 161 D HN 0.267 nan 8.370 nan 0.000 0.455 162 F N 1.039 120.837 119.950 -0.253 0.000 2.154 162 F HA -0.170 4.358 4.527 0.002 0.000 0.301 162 F C 2.288 177.855 175.800 -0.388 0.000 1.087 162 F CA 1.007 58.531 58.000 -0.794 0.000 1.274 162 F CB -0.105 38.748 39.000 -0.245 0.000 1.009 162 F HN -0.092 nan 8.300 nan 0.000 0.485 163 L N -1.061 120.264 121.223 0.171 0.000 2.291 163 L HA -0.087 4.254 4.340 0.002 0.000 0.214 163 L C 2.578 179.636 176.870 0.313 0.000 1.120 163 L CA 1.016 56.035 54.840 0.298 0.000 0.799 163 L CB -1.080 41.089 42.059 0.183 0.000 0.925 163 L HN 0.210 nan 8.230 nan 0.000 0.446 164 G N -0.649 108.259 108.800 0.180 0.000 2.650 164 G HA2 -0.099 3.862 3.960 0.002 0.000 0.214 164 G HA3 -0.099 3.862 3.960 0.002 0.000 0.214 164 G C 0.590 175.656 174.900 0.278 0.000 1.136 164 G CA -0.306 44.928 45.100 0.223 0.000 0.789 164 G HN 0.009 nan 8.290 nan 0.000 0.536 165 F N 0.561 120.493 119.950 -0.031 0.000 2.586 165 F HA 0.117 4.644 4.527 0.001 0.000 0.344 165 F C 1.027 176.561 175.800 -0.444 0.000 1.188 165 F CA -1.293 56.472 58.000 -0.391 0.000 1.359 165 F CB 0.179 38.697 39.000 -0.803 0.000 1.129 165 F HN 0.007 nan 8.300 nan 0.000 0.609 166 N N 1.714 120.257 118.700 -0.262 0.000 3.254 166 N HA -0.019 4.722 4.740 0.002 0.000 0.308 166 N C 0.751 176.199 175.510 -0.103 0.000 1.281 166 N CA -0.135 52.828 53.050 -0.145 0.000 1.212 166 N CB -0.475 37.917 38.487 -0.158 0.000 1.478 166 N HN 0.474 nan 8.380 nan 0.000 0.548 167 W N 0.753 122.154 121.300 0.168 0.000 2.350 167 W HA -0.179 4.482 4.660 0.002 0.000 0.289 167 W C 2.166 178.743 176.519 0.097 0.000 1.215 167 W CA 0.600 58.041 57.345 0.159 0.000 1.236 167 W CB -0.430 29.133 29.460 0.172 0.000 1.130 167 W HN 0.410 nan 8.180 nan 0.000 0.541 168 N N -0.203 118.653 118.700 0.261 0.000 2.018 168 N HA -0.301 4.440 4.740 0.002 0.000 0.196 168 N C 1.444 177.008 175.510 0.089 0.000 1.043 168 N CA 2.344 55.486 53.050 0.154 0.000 0.856 168 N CB -0.967 37.590 38.487 0.117 0.000 1.042 168 N HN 0.265 nan 8.380 nan 0.000 0.423 169 W N 0.903 122.148 121.300 -0.091 0.000 2.332 169 W HA -0.050 4.612 4.660 0.004 0.000 0.321 169 W C 2.344 178.729 176.519 -0.224 0.000 1.219 169 W CA 1.654 58.892 57.345 -0.179 0.000 1.277 169 W CB -0.779 28.529 29.460 -0.253 0.000 1.161 169 W HN 0.211 nan 8.180 nan 0.000 0.476 170 I N 1.198 121.654 120.570 -0.191 0.000 2.226 170 I HA -0.387 3.784 4.170 0.002 0.000 0.245 170 I C 1.906 177.826 176.117 -0.330 0.000 1.100 170 I CA 1.853 62.838 61.300 -0.525 0.000 1.374 170 I CB -0.510 37.363 38.000 -0.212 0.000 1.057 170 I HN 0.052 nan 8.210 nan 0.000 0.413 171 N N 1.245 119.928 118.700 -0.028 0.000 2.104 171 N HA -0.208 4.533 4.740 0.002 0.000 0.190 171 N C 1.675 177.101 175.510 -0.139 0.000 1.024 171 N CA 1.321 54.399 53.050 0.048 0.000 0.853 171 N CB -0.262 38.317 38.487 0.153 0.000 1.008 171 N HN 0.392 nan 8.380 nan 0.000 0.424 172 K N 0.441 120.691 120.400 -0.251 0.000 2.147 172 K HA -0.064 4.257 4.320 0.002 0.000 0.205 172 K C 1.884 178.209 176.600 -0.459 0.000 1.049 172 K CA 0.760 56.864 56.287 -0.304 0.000 0.936 172 K CB 0.044 32.363 32.500 -0.302 0.000 0.722 172 K HN 0.177 nan 8.250 nan 0.000 0.446 173 Q N 0.856 120.238 119.800 -0.696 0.000 2.050 173 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 173 Q C 2.114 177.639 176.000 -0.792 0.000 0.980 173 Q CA 1.476 56.777 55.803 -0.837 0.000 0.840 173 Q CB -0.254 27.848 28.738 -1.059 0.000 0.898 173 Q HN 0.440 nan 8.270 nan 0.000 0.424 174 Q N -0.423 119.046 119.800 -0.552 0.000 2.181 174 Q HA -0.145 4.196 4.340 0.002 0.000 0.205 174 Q C 1.788 177.651 176.000 -0.229 0.000 0.980 174 Q CA 1.639 57.262 55.803 -0.299 0.000 0.862 174 Q CB -0.225 28.556 28.738 0.073 0.000 0.905 174 Q HN 0.418 nan 8.270 nan 0.000 0.429 175 G N 0.436 109.100 108.800 -0.227 0.000 2.396 175 G HA2 -0.156 3.805 3.960 0.002 0.000 0.214 175 G HA3 -0.156 3.805 3.960 0.002 0.000 0.214 175 G C 1.229 176.000 174.900 -0.215 0.000 1.166 175 G CA 0.444 45.449 45.100 -0.159 0.000 0.793 175 G HN 0.262 nan 8.290 nan 0.000 0.533 176 K N 0.081 120.295 120.400 -0.310 0.000 2.097 176 K HA 0.007 4.328 4.320 0.002 0.000 0.205 176 K C 2.301 178.703 176.600 -0.329 0.000 1.050 176 K CA 0.653 56.763 56.287 -0.294 0.000 0.938 176 K CB -0.008 32.294 32.500 -0.330 0.000 0.718 176 K HN 0.003 nan 8.250 nan 0.000 0.442 177 R N -0.170 120.005 120.500 -0.542 0.000 2.310 177 R HA 0.077 4.418 4.340 0.002 0.000 0.202 177 R C 1.148 177.283 176.300 -0.275 0.000 0.933 177 R CA 0.653 56.400 56.100 -0.587 0.000 1.054 177 R CB -0.434 29.000 30.300 -1.444 0.000 0.985 177 R HN 0.459 nan 8.270 nan 0.000 0.489 178 G N 0.657 109.351 108.800 -0.177 0.000 2.180 178 G HA2 -0.247 3.714 3.960 0.002 0.000 0.263 178 G HA3 -0.247 3.714 3.960 0.002 0.000 0.263 178 G C -0.009 175.002 174.900 0.185 0.000 0.989 178 G CA 0.368 45.475 45.100 0.012 0.000 0.692 178 G HN 0.179 nan 8.290 nan 0.000 0.526 179 W N 0.164 121.474 121.300 0.016 0.000 2.131 179 W HA 0.468 5.129 4.660 0.001 0.000 0.357 179 W C 1.324 177.913 176.519 0.117 0.000 1.312 179 W CA 0.150 57.536 57.345 0.068 0.000 1.334 179 W CB -0.452 29.047 29.460 0.067 0.000 1.238 179 W HN 0.357 nan 8.180 nan 0.000 0.626 180 G N 0.061 109.096 108.800 0.391 0.000 2.531 180 G HA2 0.423 4.384 3.960 0.002 0.000 0.253 180 G HA3 0.423 4.384 3.960 0.002 0.000 0.253 180 G C -0.504 174.591 174.900 0.324 0.000 1.439 180 G CA -0.703 44.555 45.100 0.264 0.000 1.056 180 G HN 0.484 nan 8.290 nan 0.000 0.555 181 Q N -1.033 118.887 119.800 0.200 0.000 2.382 181 Q HA 0.400 4.741 4.340 0.002 0.000 0.229 181 Q C -0.004 176.014 176.000 0.031 0.000 1.006 181 Q CA -0.762 55.134 55.803 0.156 0.000 0.916 181 Q CB 1.121 29.905 28.738 0.077 0.000 1.235 181 Q HN 0.368 nan 8.270 nan 0.000 0.512 182 L N 3.792 124.925 121.223 -0.150 0.000 2.385 182 L HA 0.054 4.395 4.340 0.002 0.000 0.281 182 L C 0.693 177.468 176.870 -0.159 0.000 1.106 182 L CA 0.890 55.416 54.840 -0.523 0.000 0.856 182 L CB 0.439 42.279 42.059 -0.366 0.000 1.186 182 L HN 1.165 nan 8.230 nan 0.000 0.453 183 T N 0.818 115.317 114.554 -0.092 0.000 2.942 183 T HA 0.042 4.393 4.350 0.002 0.000 0.265 183 T C 0.771 175.496 174.700 0.042 0.000 1.062 183 T CA 0.662 62.757 62.100 -0.009 0.000 1.139 183 T CB -0.019 68.842 68.868 -0.011 0.000 0.883 183 T HN 0.791 nan 8.240 nan 0.000 0.468 184 S N -0.456 115.313 115.700 0.114 0.000 2.656 184 S HA 0.450 4.921 4.470 0.002 0.000 0.265 184 S C -2.261 172.437 174.600 0.165 0.000 1.110 184 S CA -1.327 56.964 58.200 0.152 0.000 0.821 184 S CB 0.655 63.958 63.200 0.172 0.000 1.099 184 S HN 0.368 nan 8.310 nan 0.000 0.471 185 N N 0.071 118.843 118.700 0.120 0.000 2.491 185 N HA 0.615 5.356 4.740 0.002 0.000 0.274 185 N C -1.605 173.939 175.510 0.056 0.000 1.023 185 N CA -0.450 52.595 53.050 -0.009 0.000 0.902 185 N CB 1.687 40.221 38.487 0.078 0.000 1.267 185 N HN 0.626 nan 8.380 nan 0.000 0.503 186 L N 2.735 123.949 121.223 -0.014 0.000 2.307 186 L HA 0.584 4.925 4.340 0.002 0.000 0.282 186 L C -1.271 175.616 176.870 0.027 0.000 1.051 186 L CA -0.739 54.130 54.840 0.050 0.000 0.804 186 L CB 0.967 43.073 42.059 0.078 0.000 1.197 186 L HN 0.457 nan 8.230 nan 0.000 0.431 187 L N 5.991 127.284 121.223 0.117 0.000 2.272 187 L HA 0.627 4.968 4.340 0.002 0.000 0.289 187 L C -1.479 175.489 176.870 0.162 0.000 1.032 187 L CA -0.062 54.885 54.840 0.179 0.000 0.810 187 L CB 1.057 43.297 42.059 0.303 0.000 1.205 187 L HN 0.545 nan 8.230 nan 0.000 0.422 188 L N 6.724 128.031 121.223 0.140 0.000 2.356 188 L HA 0.605 4.946 4.340 0.002 0.000 0.277 188 L C -0.668 176.349 176.870 0.245 0.000 0.996 188 L CA -0.158 54.804 54.840 0.203 0.000 0.822 188 L CB 1.769 43.935 42.059 0.179 0.000 1.256 188 L HN 0.462 nan 8.230 nan 0.000 0.413 189 I N 2.217 122.949 120.570 0.271 0.000 2.468 189 I HA 0.664 4.835 4.170 0.002 0.000 0.284 189 I C 0.161 176.300 176.117 0.037 0.000 1.038 189 I CA -0.292 61.124 61.300 0.193 0.000 1.083 189 I CB 1.893 40.064 38.000 0.285 0.000 1.223 189 I HN 0.724 nan 8.210 nan 0.000 0.443 190 G N 5.698 114.368 108.800 -0.215 0.000 2.685 190 G HA2 0.789 4.750 3.960 0.002 0.000 0.298 190 G HA3 0.789 4.750 3.960 0.002 0.000 0.298 190 G C -0.910 173.831 174.900 -0.266 0.000 1.277 190 G CA -0.830 43.870 45.100 -0.665 0.000 0.986 190 G HN 0.376 nan 8.290 nan 0.000 0.487 191 M N 1.170 120.627 119.600 -0.238 0.000 2.318 191 M HA 0.252 4.733 4.480 0.002 0.000 0.347 191 M C 0.446 176.726 176.300 -0.033 0.000 1.175 191 M CA -0.523 54.742 55.300 -0.059 0.000 1.075 191 M CB 1.515 34.129 32.600 0.023 0.000 1.614 191 M HN 0.731 nan 8.290 nan 0.000 0.456 192 E N 0.941 121.149 120.200 0.014 0.000 2.604 192 E HA 0.060 4.411 4.350 0.002 0.000 0.267 192 E C 0.905 177.546 176.600 0.068 0.000 0.970 192 E CA 0.486 56.912 56.400 0.044 0.000 0.956 192 E CB -0.096 29.638 29.700 0.056 0.000 0.939 192 E HN 0.927 nan 8.360 nan 0.000 0.465 193 G N 2.780 111.632 108.800 0.085 0.000 2.304 193 G HA2 -0.311 3.650 3.960 0.002 0.000 0.252 193 G HA3 -0.311 3.650 3.960 0.002 0.000 0.252 193 G C 0.097 175.115 174.900 0.195 0.000 1.014 193 G CA 0.165 45.335 45.100 0.117 0.000 0.619 193 G HN 0.620 nan 8.290 nan 0.000 0.525 194 N N 0.441 119.245 118.700 0.174 0.000 2.407 194 N HA 0.384 5.125 4.740 0.002 0.000 0.250 194 N C 0.064 175.754 175.510 0.300 0.000 1.236 194 N CA 0.643 53.856 53.050 0.272 0.000 0.879 194 N CB 1.381 39.838 38.487 -0.051 0.000 1.088 194 N HN 0.348 nan 8.380 nan 0.000 0.450 195 V N 1.320 121.498 119.914 0.441 0.000 2.656 195 V HA 0.356 4.477 4.120 0.002 0.000 0.307 195 V C 0.076 176.345 176.094 0.292 0.000 1.051 195 V CA -0.734 61.749 62.300 0.305 0.000 0.893 195 V CB 2.186 34.211 31.823 0.337 0.000 0.999 195 V HN 0.562 nan 8.190 nan 0.000 0.426 196 T N 6.604 121.230 114.554 0.119 0.000 2.770 196 T HA 0.426 4.777 4.350 0.002 0.000 0.297 196 T C -2.627 172.070 174.700 -0.006 0.000 0.997 196 T CA -1.122 61.036 62.100 0.097 0.000 0.949 196 T CB 1.615 70.538 68.868 0.090 0.000 0.941 196 T HN 0.404 nan 8.240 nan 0.000 0.457 197 P HA 0.232 nan 4.420 nan 0.000 0.269 197 P C -0.541 176.794 177.300 0.058 0.000 1.215 197 P CA -0.480 62.613 63.100 -0.012 0.000 0.780 197 P CB 0.389 32.097 31.700 0.013 0.000 0.898 198 A N 3.099 125.868 122.820 -0.085 0.000 2.580 198 A HA 0.229 4.550 4.320 0.002 0.000 0.244 198 A C 0.446 178.194 177.584 0.273 0.000 1.045 198 A CA 0.793 52.867 52.037 0.062 0.000 0.761 198 A CB -0.888 18.070 19.000 -0.069 0.000 0.962 198 A HN 0.777 nan 8.150 nan 0.000 0.512 199 H N 0.102 119.224 119.070 0.086 0.000 2.948 199 H HA 0.612 5.169 4.556 0.002 0.000 0.315 199 H C -1.572 173.570 175.328 -0.309 0.000 1.360 199 H CA -0.677 55.337 56.048 -0.056 0.000 1.125 199 H CB 0.867 30.515 29.762 -0.190 0.000 1.844 199 H HN 0.822 nan 8.280 nan 0.000 0.529 200 Y N -0.099 119.868 120.300 -0.556 0.000 2.462 200 Y HA 0.606 5.157 4.550 0.001 0.000 0.346 200 Y C -1.276 174.526 175.900 -0.163 0.000 0.976 200 Y CA -1.059 56.737 58.100 -0.507 0.000 1.044 200 Y CB 1.694 39.665 38.460 -0.814 0.000 1.230 200 Y HN 0.444 nan 8.280 nan 0.000 0.455 201 D N 2.215 122.681 120.400 0.110 0.000 2.228 201 D HA 0.179 4.820 4.640 0.002 0.000 0.247 201 D C -0.326 175.879 176.300 -0.158 0.000 0.995 201 D CA -0.506 53.479 54.000 -0.025 0.000 0.903 201 D CB 1.999 42.883 40.800 0.140 0.000 1.205 201 D HN 0.847 nan 8.370 nan 0.000 0.459 202 E N 0.098 120.111 120.200 -0.311 0.000 2.403 202 E HA 0.036 4.387 4.350 0.002 0.000 0.188 202 E C -0.131 176.217 176.600 -0.419 0.000 1.056 202 E CA 0.184 56.291 56.400 -0.488 0.000 0.892 202 E CB 0.495 29.992 29.700 -0.337 0.000 1.049 202 E HN 0.289 nan 8.360 nan 0.000 0.465 203 Q N -0.011 119.606 119.800 -0.304 0.000 2.495 203 Q HA 0.285 4.626 4.340 0.002 0.000 0.287 203 Q C -0.650 175.269 176.000 -0.134 0.000 1.078 203 Q CA -0.969 54.709 55.803 -0.208 0.000 0.793 203 Q CB 1.697 30.336 28.738 -0.165 0.000 1.459 203 Q HN -0.007 nan 8.270 nan 0.000 0.422 204 Q N 1.691 121.324 119.800 -0.278 0.000 2.314 204 Q HA 0.263 4.604 4.340 0.002 0.000 0.258 204 Q C -0.733 175.156 176.000 -0.185 0.000 0.954 204 Q CA 0.129 55.624 55.803 -0.512 0.000 0.890 204 Q CB 0.729 28.563 28.738 -1.508 0.000 1.210 204 Q HN 0.416 nan 8.270 nan 0.000 0.410 205 N N 1.926 120.499 118.700 -0.212 0.000 2.295 205 N HA 0.340 5.081 4.740 0.002 0.000 0.293 205 N C -1.983 173.461 175.510 -0.109 0.000 1.040 205 N CA -0.484 52.493 53.050 -0.122 0.000 0.840 205 N CB 0.851 39.227 38.487 -0.184 0.000 1.468 205 N HN 0.228 nan 8.380 nan 0.000 0.478 206 F N 3.197 123.263 119.950 0.194 0.000 2.347 206 F HA 0.403 4.931 4.527 0.003 0.000 0.366 206 F C -0.439 175.466 175.800 0.174 0.000 1.107 206 F CA -0.949 57.171 58.000 0.200 0.000 1.058 206 F CB 0.431 39.504 39.000 0.120 0.000 1.236 206 F HN 0.388 nan 8.300 nan 0.000 0.456 207 F N 4.133 124.166 119.950 0.137 0.000 2.377 207 F HA 0.606 5.134 4.527 0.002 0.000 0.360 207 F C 0.171 175.973 175.800 0.004 0.000 1.147 207 F CA -0.624 57.381 58.000 0.008 0.000 1.170 207 F CB 0.134 39.090 39.000 -0.073 0.000 1.339 207 F HN 0.472 nan 8.300 nan 0.000 0.552 208 A N 5.716 128.452 122.820 -0.140 0.000 2.294 208 A HA 0.380 4.701 4.320 0.002 0.000 0.316 208 A C -0.281 177.088 177.584 -0.359 0.000 1.359 208 A CA -0.647 51.258 52.037 -0.221 0.000 0.956 208 A CB 0.303 19.165 19.000 -0.231 0.000 1.155 208 A HN 0.682 nan 8.150 nan 0.000 0.544 209 Q N 1.999 121.636 119.800 -0.273 0.000 2.332 209 Q HA 0.442 4.783 4.340 0.002 0.000 0.263 209 Q C 0.124 175.954 176.000 -0.284 0.000 0.979 209 Q CA 0.553 56.195 55.803 -0.268 0.000 0.885 209 Q CB 0.562 29.211 28.738 -0.149 0.000 1.218 209 Q HN 0.701 nan 8.270 nan 0.000 0.405 210 I N 1.639 122.047 120.570 -0.270 0.000 3.570 210 I HA 0.238 4.409 4.170 0.002 0.000 0.270 210 I C 0.292 176.285 176.117 -0.206 0.000 1.162 210 I CA -0.022 61.117 61.300 -0.268 0.000 1.413 210 I CB 0.452 38.288 38.000 -0.273 0.000 1.437 210 I HN 0.414 nan 8.210 nan 0.000 0.457 211 K N 0.763 121.072 120.400 -0.152 0.000 2.468 211 K HA 0.531 4.852 4.320 0.002 0.000 0.252 211 K C -0.449 176.069 176.600 -0.137 0.000 0.932 211 K CA 0.094 56.310 56.287 -0.119 0.000 0.794 211 K CB 2.002 34.491 32.500 -0.018 0.000 1.241 211 K HN 0.232 nan 8.250 nan 0.000 0.428 212 G N 1.691 110.386 108.800 -0.176 0.000 2.782 212 G HA2 -0.255 3.706 3.960 0.002 0.000 0.228 212 G HA3 -0.255 3.706 3.960 0.002 0.000 0.228 212 G C -1.683 172.994 174.900 -0.372 0.000 1.372 212 G CA -0.558 44.469 45.100 -0.122 0.000 0.862 212 G HN 0.453 nan 8.290 nan 0.000 0.547 213 Y N 0.230 120.539 120.300 0.015 0.000 2.393 213 Y HA 0.702 5.253 4.550 0.000 0.000 0.341 213 Y C 0.760 176.639 175.900 -0.036 0.000 0.988 213 Y CA -0.621 57.460 58.100 -0.033 0.000 1.078 213 Y CB 2.348 40.752 38.460 -0.094 0.000 1.203 213 Y HN 0.538 nan 8.280 nan 0.000 0.453 214 K N 2.568 123.015 120.400 0.079 0.000 2.397 214 K HA 0.430 4.751 4.320 0.002 0.000 0.253 214 K C -0.844 175.777 176.600 0.035 0.000 0.932 214 K CA -1.042 55.301 56.287 0.094 0.000 0.795 214 K CB 2.238 34.858 32.500 0.201 0.000 1.159 214 K HN 0.567 nan 8.250 nan 0.000 0.424 215 R N 3.049 123.568 120.500 0.033 0.000 2.221 215 R HA 0.298 4.639 4.340 0.002 0.000 0.327 215 R C -1.240 175.116 176.300 0.094 0.000 1.033 215 R CA -0.373 55.739 56.100 0.020 0.000 0.887 215 R CB 0.433 30.764 30.300 0.051 0.000 1.057 215 R HN 0.654 nan 8.270 nan 0.000 0.455 216 C N 6.800 126.132 119.300 0.054 0.000 2.281 216 C HA 0.489 4.950 4.460 0.002 0.000 0.323 216 C C 0.154 175.209 174.990 0.108 0.000 1.270 216 C CA -0.804 58.240 59.018 0.044 0.000 1.559 216 C CB -0.014 27.662 27.740 -0.106 0.000 2.239 216 C HN 0.725 nan 8.230 nan 0.000 0.488 217 I N 4.701 125.392 120.570 0.201 0.000 2.359 217 I HA 0.330 4.501 4.170 0.002 0.000 0.284 217 I C -0.659 175.481 176.117 0.038 0.000 1.018 217 I CA -0.198 61.182 61.300 0.133 0.000 1.173 217 I CB 0.753 38.908 38.000 0.258 0.000 1.326 217 I HN 0.354 nan 8.210 nan 0.000 0.462 218 L N 6.903 128.102 121.223 -0.039 0.000 2.334 218 L HA 0.595 4.936 4.340 0.002 0.000 0.272 218 L C -0.719 176.100 176.870 -0.085 0.000 1.020 218 L CA -0.216 54.702 54.840 0.130 0.000 0.812 218 L CB 1.194 43.427 42.059 0.290 0.000 1.264 218 L HN 0.247 nan 8.230 nan 0.000 0.439 219 F N 1.443 121.667 119.950 0.456 0.000 2.556 219 F HA 0.564 5.093 4.527 0.002 0.000 0.314 219 F C -2.199 173.588 175.800 -0.022 0.000 1.106 219 F CA -2.070 56.072 58.000 0.236 0.000 0.911 219 F CB 1.639 40.649 39.000 0.016 0.000 1.190 219 F HN 0.296 nan 8.300 nan 0.000 0.448 220 P HA 0.179 nan 4.420 nan 0.000 0.272 220 P C -2.179 174.873 177.300 -0.413 0.000 1.230 220 P CA -1.162 61.312 63.100 -1.044 0.000 0.788 220 P CB 0.543 31.860 31.700 -0.638 0.000 0.949 221 P HA -0.213 nan 4.420 nan 0.000 0.216 221 P C 0.739 178.031 177.300 -0.012 0.000 1.150 221 P CA 1.611 64.615 63.100 -0.160 0.000 0.843 221 P CB -0.338 31.245 31.700 -0.194 0.000 0.787 222 D N -1.150 119.202 120.400 -0.080 0.000 2.371 222 D HA -0.140 4.501 4.640 0.002 0.000 0.234 222 D C 0.968 177.260 176.300 -0.014 0.000 1.049 222 D CA 0.674 54.653 54.000 -0.036 0.000 0.907 222 D CB -0.970 39.804 40.800 -0.044 0.000 0.891 222 D HN 0.259 nan 8.370 nan 0.000 0.531 223 Q N -0.886 118.909 119.800 -0.009 0.000 2.186 223 Q HA 0.154 4.495 4.340 0.002 0.000 0.241 223 Q C 0.365 176.259 176.000 -0.177 0.000 0.849 223 Q CA -0.539 55.196 55.803 -0.113 0.000 1.053 223 Q CB -0.047 28.590 28.738 -0.168 0.000 1.146 223 Q HN 0.233 nan 8.270 nan 0.000 0.475 224 F N 2.608 122.487 119.950 -0.118 0.000 2.161 224 F HA -0.215 4.313 4.527 0.002 0.000 0.300 224 F C 1.992 177.634 175.800 -0.263 0.000 1.089 224 F CA 1.960 59.929 58.000 -0.051 0.000 1.282 224 F CB 0.347 39.350 39.000 0.005 0.000 1.010 224 F HN 0.213 nan 8.300 nan 0.000 0.485 225 E N -1.597 118.582 120.200 -0.035 0.000 2.511 225 E HA -0.090 4.261 4.350 0.002 0.000 0.196 225 E C 1.703 177.910 176.600 -0.654 0.000 1.066 225 E CA 0.936 57.169 56.400 -0.278 0.000 0.871 225 E CB -0.860 28.783 29.700 -0.095 0.000 0.863 225 E HN 0.436 nan 8.360 nan 0.000 0.520 226 C N 0.063 119.028 119.300 -0.558 0.000 3.019 226 C HA 0.309 4.770 4.460 0.002 0.000 0.295 226 C C 1.949 176.680 174.990 -0.430 0.000 1.256 226 C CA -0.262 58.500 59.018 -0.428 0.000 1.706 226 C CB -0.356 27.188 27.740 -0.326 0.000 2.153 226 C HN 0.391 nan 8.230 nan 0.000 0.618 227 L N -1.110 119.652 121.223 -0.769 0.000 2.616 227 L HA 0.213 4.554 4.340 0.002 0.000 0.229 227 L C -0.116 176.387 176.870 -0.612 0.000 1.110 227 L CA 0.029 54.358 54.840 -0.851 0.000 0.884 227 L CB -0.239 40.751 42.059 -1.782 0.000 1.115 227 L HN 0.272 nan 8.230 nan 0.000 0.481 228 Y N 0.033 120.009 120.300 -0.540 0.000 2.986 228 Y HA -0.192 4.359 4.550 0.002 0.000 0.200 228 Y C -1.873 173.809 175.900 -0.363 0.000 1.324 228 Y CA -1.094 56.766 58.100 -0.399 0.000 0.825 228 Y CB -1.830 36.435 38.460 -0.326 0.000 1.251 228 Y HN 0.196 nan 8.280 nan 0.000 0.413 229 P HA -0.038 nan 4.420 nan 0.000 0.270 229 P C 0.119 177.430 177.300 0.019 0.000 1.223 229 P CA 0.098 63.252 63.100 0.090 0.000 0.785 229 P CB 0.746 32.608 31.700 0.270 0.000 0.923 230 Y N 1.081 121.353 120.300 -0.046 0.000 2.385 230 Y HA 0.111 4.662 4.550 0.002 0.000 0.346 230 Y C -1.221 174.656 175.900 -0.038 0.000 1.270 230 Y CA -1.123 56.887 58.100 -0.151 0.000 1.472 230 Y CB -1.267 36.968 38.460 -0.375 0.000 1.354 230 Y HN 0.333 nan 8.280 nan 0.000 0.611 231 P HA -0.037 nan 4.420 nan 0.000 0.269 231 P C 0.553 177.944 177.300 0.152 0.000 1.209 231 P CA 0.150 63.370 63.100 0.200 0.000 0.776 231 P CB 0.646 32.517 31.700 0.286 0.000 0.876 232 V N 1.949 121.934 119.914 0.118 0.000 2.453 232 V HA -0.268 3.853 4.120 0.002 0.000 0.252 232 V C 1.452 177.455 176.094 -0.151 0.000 1.068 232 V CA 2.066 64.346 62.300 -0.033 0.000 1.070 232 V CB -1.458 30.295 31.823 -0.117 0.000 0.664 232 V HN 0.664 nan 8.190 nan 0.000 0.461 233 H N -2.635 116.508 119.070 0.121 0.000 2.539 233 H HA 0.111 4.668 4.556 0.002 0.000 0.267 233 H C 1.157 176.497 175.328 0.021 0.000 0.982 233 H CA 0.087 56.210 56.048 0.126 0.000 1.146 233 H CB -0.102 29.797 29.762 0.230 0.000 1.382 233 H HN 0.433 nan 8.280 nan 0.000 0.577 234 H N 0.947 119.874 119.070 -0.239 0.000 2.615 234 H HA 0.008 4.565 4.556 0.002 0.000 0.363 234 H C -1.722 173.237 175.328 -0.614 0.000 1.148 234 H CA -1.958 53.576 56.048 -0.856 0.000 1.401 234 H CB 1.603 30.849 29.762 -0.861 0.000 1.461 234 H HN 0.028 nan 8.280 nan 0.000 0.588 235 P HA -0.101 nan 4.420 nan 0.000 0.216 235 P C 0.794 177.780 177.300 -0.524 0.000 1.150 235 P CA 1.239 63.927 63.100 -0.687 0.000 0.837 235 P CB 0.160 31.344 31.700 -0.859 0.000 0.786 236 C N -0.356 118.656 119.300 -0.480 0.000 2.377 236 C HA 0.148 4.609 4.460 0.002 0.000 0.341 236 C C 0.894 175.700 174.990 -0.306 0.000 1.304 236 C CA -0.961 57.726 59.018 -0.552 0.000 1.690 236 C CB -2.685 24.300 27.740 -1.259 0.000 1.808 236 C HN 0.251 nan 8.230 nan 0.000 0.592 237 D N 0.719 121.007 120.400 -0.187 0.000 2.533 237 D HA -0.000 4.641 4.640 0.002 0.000 0.236 237 D C 1.094 177.318 176.300 -0.126 0.000 1.137 237 D CA 1.022 54.967 54.000 -0.093 0.000 0.867 237 D CB 0.376 41.113 40.800 -0.105 0.000 1.170 237 D HN 0.469 nan 8.370 nan 0.000 0.474 238 R N 0.159 120.573 120.500 -0.144 0.000 3.489 238 R HA -0.153 4.188 4.340 0.002 0.000 0.489 238 R C -0.176 175.993 176.300 -0.218 0.000 0.770 238 R CA 0.768 56.578 56.100 -0.483 0.000 1.404 238 R CB -1.227 28.634 30.300 -0.733 0.000 2.091 238 R HN 0.591 nan 8.270 nan 0.000 0.456 239 Q N 0.754 120.594 119.800 0.066 0.000 2.221 239 Q HA 0.418 4.759 4.340 0.002 0.000 0.242 239 Q C 0.115 176.346 176.000 0.385 0.000 0.940 239 Q CA -0.256 55.690 55.803 0.238 0.000 0.896 239 Q CB 1.678 30.520 28.738 0.174 0.000 1.226 239 Q HN 0.024 nan 8.270 nan 0.000 0.463 240 S N 0.245 116.144 115.700 0.332 0.000 2.565 240 S HA 0.060 4.531 4.470 0.002 0.000 0.274 240 S C 0.750 175.277 174.600 -0.121 0.000 1.309 240 S CA -0.164 58.078 58.200 0.069 0.000 1.043 240 S CB 0.598 63.756 63.200 -0.070 0.000 0.939 240 S HN 0.492 nan 8.310 nan 0.000 0.504 241 Q N 2.191 121.695 119.800 -0.494 0.000 2.331 241 Q HA 0.102 4.443 4.340 0.002 0.000 0.203 241 Q C 0.131 175.693 176.000 -0.729 0.000 0.944 241 Q CA 0.300 55.644 55.803 -0.765 0.000 0.892 241 Q CB 0.088 28.250 28.738 -0.961 0.000 0.983 241 Q HN 0.571 nan 8.270 nan 0.000 0.482 242 V N 2.887 122.254 119.914 -0.911 0.000 2.529 242 V HA -0.058 4.063 4.120 0.002 0.000 0.292 242 V C 0.041 175.924 176.094 -0.352 0.000 1.028 242 V CA 0.004 61.754 62.300 -0.917 0.000 1.074 242 V CB 0.599 31.701 31.823 -1.200 0.000 0.958 242 V HN 0.144 nan 8.190 nan 0.000 0.481 243 D N 4.420 124.682 120.400 -0.229 0.000 2.393 243 D HA 0.175 4.816 4.640 0.002 0.000 0.232 243 D C 0.719 177.077 176.300 0.096 0.000 1.192 243 D CA -0.351 53.649 54.000 0.000 0.000 0.882 243 D CB 0.451 41.262 40.800 0.019 0.000 1.038 243 D HN 0.310 nan 8.370 nan 0.000 0.499 244 F N 1.765 121.658 119.950 -0.094 0.000 2.184 244 F HA -0.185 4.343 4.527 0.002 0.000 0.301 244 F C 1.942 177.930 175.800 0.312 0.000 1.076 244 F CA 1.034 59.078 58.000 0.074 0.000 1.295 244 F CB -0.255 38.742 39.000 -0.005 0.000 1.026 244 F HN 0.429 nan 8.300 nan 0.000 0.494 245 D N -0.996 119.696 120.400 0.487 0.000 2.183 245 D HA -0.112 4.529 4.640 0.002 0.000 0.203 245 D C 0.630 177.071 176.300 0.235 0.000 0.969 245 D CA 1.086 55.327 54.000 0.402 0.000 0.842 245 D CB -0.256 40.761 40.800 0.362 0.000 0.957 245 D HN 0.202 nan 8.370 nan 0.000 0.484 246 N N 0.265 119.053 118.700 0.146 0.000 2.725 246 N HA 0.129 4.870 4.740 0.002 0.000 0.248 246 N C -2.840 172.632 175.510 -0.064 0.000 1.402 246 N CA -1.382 51.700 53.050 0.053 0.000 0.766 246 N CB 1.222 39.741 38.487 0.054 0.000 1.223 246 N HN -0.210 nan 8.380 nan 0.000 0.515 247 P HA 0.080 nan 4.420 nan 0.000 0.266 247 P C -0.738 176.227 177.300 -0.558 0.000 1.215 247 P CA 0.092 62.923 63.100 -0.450 0.000 0.763 247 P CB 0.793 32.194 31.700 -0.497 0.000 0.806 248 D N 3.322 123.571 120.400 -0.252 0.000 2.483 248 D HA 0.027 4.668 4.640 0.002 0.000 0.220 248 D C 0.498 176.701 176.300 -0.163 0.000 1.173 248 D CA -0.455 53.438 54.000 -0.178 0.000 0.964 248 D CB -0.020 40.711 40.800 -0.114 0.000 1.046 248 D HN 0.225 nan 8.370 nan 0.000 0.517 249 Y N 1.511 121.835 120.300 0.040 0.000 2.497 249 Y HA -0.076 4.475 4.550 0.002 0.000 0.292 249 Y C 2.134 177.998 175.900 -0.060 0.000 1.137 249 Y CA 0.531 58.655 58.100 0.040 0.000 1.285 249 Y CB -0.025 38.475 38.460 0.068 0.000 0.991 249 Y HN 0.424 nan 8.280 nan 0.000 0.556 250 E N 0.157 120.353 120.200 -0.008 0.000 2.046 250 E HA -0.152 4.199 4.350 0.002 0.000 0.190 250 E C 2.100 178.556 176.600 -0.241 0.000 0.982 250 E CA 1.071 57.418 56.400 -0.090 0.000 0.800 250 E CB -0.103 29.536 29.700 -0.102 0.000 0.756 250 E HN 0.506 nan 8.360 nan 0.000 0.449 251 R N -0.130 120.066 120.500 -0.508 0.000 2.127 251 R HA 0.016 4.357 4.340 0.002 0.000 0.217 251 R C 0.441 176.094 176.300 -1.078 0.000 1.074 251 R CA 0.632 56.198 56.100 -0.890 0.000 0.991 251 R CB 0.140 29.572 30.300 -1.446 0.000 0.895 251 R HN 0.067 nan 8.270 nan 0.000 0.450 252 F N 1.307 120.996 119.950 -0.435 0.000 2.627 252 F HA 0.329 4.857 4.527 0.002 0.000 0.329 252 F C -1.672 174.101 175.800 -0.046 0.000 1.378 252 F CA -3.084 54.492 58.000 -0.706 0.000 1.134 252 F CB 0.789 39.360 39.000 -0.714 0.000 1.229 252 F HN -0.160 nan 8.300 nan 0.000 0.537 253 P HA -0.244 nan 4.420 nan 0.000 0.216 253 P C 0.906 178.389 177.300 0.304 0.000 1.157 253 P CA 1.643 64.887 63.100 0.241 0.000 0.880 253 P CB 0.358 32.143 31.700 0.141 0.000 0.791 254 N N -1.082 117.852 118.700 0.391 0.000 2.609 254 N HA -0.099 4.642 4.740 0.002 0.000 0.190 254 N C 1.272 176.908 175.510 0.209 0.000 1.157 254 N CA 0.293 53.484 53.050 0.235 0.000 0.918 254 N CB -0.885 37.673 38.487 0.120 0.000 0.978 254 N HN 0.184 nan 8.380 nan 0.000 0.448 255 F N 1.605 121.694 119.950 0.232 0.000 2.699 255 F HA -0.000 4.527 4.527 0.001 0.000 0.298 255 F C 1.741 177.588 175.800 0.078 0.000 1.154 255 F CA 0.740 58.786 58.000 0.076 0.000 1.457 255 F CB 0.140 39.192 39.000 0.088 0.000 1.106 255 F HN -0.001 nan 8.300 nan 0.000 0.585 256 Q N -0.527 119.294 119.800 0.036 0.000 2.403 256 Q HA 0.058 4.399 4.340 0.002 0.000 0.203 256 Q C 0.510 176.424 176.000 -0.143 0.000 0.932 256 Q CA 0.425 56.164 55.803 -0.107 0.000 0.945 256 Q CB -0.109 28.542 28.738 -0.145 0.000 1.045 256 Q HN 0.531 nan 8.270 nan 0.000 0.511 257 N N -1.038 117.572 118.700 -0.150 0.000 2.200 257 N HA 0.107 4.848 4.740 0.002 0.000 0.224 257 N C -0.866 174.539 175.510 -0.175 0.000 1.179 257 N CA -0.230 52.744 53.050 -0.126 0.000 0.877 257 N CB 1.593 40.032 38.487 -0.080 0.000 1.072 257 N HN -0.084 nan 8.380 nan 0.000 0.519 258 V N 1.865 121.593 119.914 -0.309 0.000 2.530 258 V HA 0.261 4.382 4.120 0.002 0.000 0.282 258 V C -0.461 175.549 176.094 -0.141 0.000 1.048 258 V CA -0.007 62.079 62.300 -0.357 0.000 0.997 258 V CB 1.133 32.459 31.823 -0.828 0.000 0.987 258 V HN -0.144 nan 8.190 nan 0.000 0.477 259 V N 6.289 126.204 119.914 0.001 0.000 2.524 259 V HA 0.714 4.835 4.120 0.002 0.000 0.297 259 V C 0.408 176.520 176.094 0.031 0.000 1.035 259 V CA -0.155 62.165 62.300 0.033 0.000 0.867 259 V CB 1.365 33.151 31.823 -0.061 0.000 1.004 259 V HN 0.957 nan 8.190 nan 0.000 0.426 260 G N 2.479 111.229 108.800 -0.085 0.000 2.489 260 G HA2 0.674 4.635 3.960 0.002 0.000 0.327 260 G HA3 0.674 4.635 3.960 0.002 0.000 0.327 260 G C -1.613 173.113 174.900 -0.289 0.000 1.189 260 G CA -0.630 44.170 45.100 -0.500 0.000 0.962 260 G HN 0.497 nan 8.290 nan 0.000 0.486 261 Y N -0.057 120.163 120.300 -0.132 0.000 2.328 261 Y HA 0.440 4.991 4.550 0.001 0.000 0.337 261 Y C 0.679 176.568 175.900 -0.018 0.000 1.008 261 Y CA -0.565 57.536 58.100 0.003 0.000 1.129 261 Y CB 1.725 40.237 38.460 0.087 0.000 1.185 261 Y HN 0.690 nan 8.280 nan 0.000 0.476 262 E N 1.539 121.826 120.200 0.145 0.000 2.339 262 E HA 0.803 5.154 4.350 0.002 0.000 0.262 262 E C -1.324 175.338 176.600 0.103 0.000 0.934 262 E CA -0.732 55.736 56.400 0.114 0.000 0.802 262 E CB 2.638 32.408 29.700 0.118 0.000 1.275 262 E HN 0.570 nan 8.360 nan 0.000 0.427 263 T N 0.322 114.919 114.554 0.072 0.000 2.770 263 T HA 0.285 4.636 4.350 0.002 0.000 0.323 263 T C -2.076 172.615 174.700 -0.015 0.000 1.683 263 T CA -0.565 61.566 62.100 0.052 0.000 1.024 263 T CB 1.417 70.320 68.868 0.057 0.000 1.557 263 T HN 0.278 nan 8.240 nan 0.000 0.494 264 V N 3.755 123.635 119.914 -0.058 0.000 2.378 264 V HA 0.563 4.684 4.120 0.002 0.000 0.288 264 V C 0.276 176.367 176.094 -0.006 0.000 1.016 264 V CA -0.649 61.538 62.300 -0.188 0.000 0.840 264 V CB 1.323 32.696 31.823 -0.750 0.000 0.994 264 V HN 0.790 nan 8.190 nan 0.000 0.431 265 V N 2.907 122.846 119.914 0.042 0.000 2.567 265 V HA 1.010 5.131 4.120 0.002 0.000 0.289 265 V C 0.551 176.671 176.094 0.043 0.000 1.049 265 V CA -0.019 62.331 62.300 0.083 0.000 0.969 265 V CB 1.095 32.994 31.823 0.126 0.000 0.995 265 V HN 0.825 nan 8.190 nan 0.000 0.471 266 G N 2.672 111.469 108.800 -0.005 0.000 2.714 266 G HA2 0.712 4.673 3.960 0.002 0.000 0.292 266 G HA3 0.712 4.673 3.960 0.002 0.000 0.292 266 G C -3.216 171.521 174.900 -0.273 0.000 1.308 266 G CA -2.196 42.701 45.100 -0.339 0.000 0.964 266 G HN 0.630 nan 8.290 nan 0.000 0.484 267 P HA 0.153 nan 4.420 nan 0.000 0.258 267 P C 0.962 178.162 177.300 -0.167 0.000 1.172 267 P CA 2.160 65.114 63.100 -0.244 0.000 0.762 267 P CB 0.739 32.310 31.700 -0.216 0.000 0.764 268 G N 2.311 110.997 108.800 -0.190 0.000 2.232 268 G HA2 -0.169 3.792 3.960 0.002 0.000 0.226 268 G HA3 -0.169 3.792 3.960 0.002 0.000 0.226 268 G C -0.095 174.701 174.900 -0.173 0.000 0.996 268 G CA -0.387 44.610 45.100 -0.171 0.000 0.626 268 G HN 0.493 nan 8.290 nan 0.000 0.509 269 D N 0.390 120.710 120.400 -0.133 0.000 2.264 269 D HA 0.551 5.192 4.640 0.002 0.000 0.249 269 D C 0.020 176.260 176.300 -0.100 0.000 1.070 269 D CA 0.012 53.954 54.000 -0.097 0.000 0.912 269 D CB 2.224 43.012 40.800 -0.020 0.000 1.193 269 D HN 0.154 nan 8.370 nan 0.000 0.427 270 V N 2.680 122.538 119.914 -0.094 0.000 2.444 270 V HA 0.186 4.307 4.120 0.002 0.000 0.294 270 V C -0.447 175.712 176.094 0.107 0.000 1.022 270 V CA -0.880 61.400 62.300 -0.033 0.000 0.850 270 V CB 1.777 33.478 31.823 -0.204 0.000 0.992 270 V HN 0.298 nan 8.190 nan 0.000 0.426 271 L N 6.230 127.581 121.223 0.215 0.000 2.272 271 L HA 0.521 4.862 4.340 0.002 0.000 0.289 271 L C -0.807 176.206 176.870 0.239 0.000 1.032 271 L CA -0.330 54.614 54.840 0.174 0.000 0.810 271 L CB 0.907 43.005 42.059 0.066 0.000 1.205 271 L HN 0.653 nan 8.230 nan 0.000 0.422 272 Y N 6.497 126.845 120.300 0.080 0.000 2.436 272 Y HA 0.475 5.026 4.550 0.001 0.000 0.343 272 Y C -0.489 175.265 175.900 -0.242 0.000 1.008 272 Y CA -0.966 57.102 58.100 -0.054 0.000 1.241 272 Y CB 0.309 38.762 38.460 -0.012 0.000 1.153 272 Y HN 0.551 nan 8.280 nan 0.000 0.521 273 I N 10.430 130.605 120.570 -0.658 0.000 2.337 273 I HA 0.277 4.448 4.170 0.002 0.000 0.285 273 I C -2.271 173.235 176.117 -1.019 0.000 1.041 273 I CA -2.164 58.678 61.300 -0.763 0.000 1.199 273 I CB 0.873 38.519 38.000 -0.590 0.000 1.370 273 I HN 0.502 nan 8.210 nan 0.000 0.470 274 P HA -0.010 nan 4.420 nan 0.000 0.267 274 P C 0.022 177.143 177.300 -0.298 0.000 1.200 274 P CA -0.257 62.251 63.100 -0.987 0.000 0.772 274 P CB 0.565 31.658 31.700 -1.012 0.000 0.855 275 M N 3.725 123.213 119.600 -0.187 0.000 2.245 275 M HA -0.085 4.396 4.480 0.002 0.000 0.335 275 M C -0.082 176.285 176.300 0.112 0.000 1.155 275 M CA 0.713 55.933 55.300 -0.133 0.000 1.055 275 M CB -0.473 31.985 32.600 -0.237 0.000 1.670 275 M HN 0.455 nan 8.290 nan 0.000 0.447 276 Y N 0.118 120.471 120.300 0.088 0.000 4.897 276 Y HA -0.274 4.277 4.550 0.002 0.000 0.263 276 Y C -0.620 175.239 175.900 -0.068 0.000 0.945 276 Y CA 1.286 59.379 58.100 -0.012 0.000 1.858 276 Y CB -2.212 36.196 38.460 -0.087 0.000 1.296 276 Y HN 0.724 nan 8.280 nan 0.000 0.490 277 W N 0.999 122.324 121.300 0.041 0.000 2.238 277 W HA 0.385 5.047 4.660 0.002 0.000 0.321 277 W C 0.206 176.847 176.519 0.203 0.000 1.293 277 W CA -0.463 56.944 57.345 0.104 0.000 1.204 277 W CB 0.139 29.609 29.460 0.017 0.000 1.167 277 W HN -0.023 nan 8.180 nan 0.000 0.553 278 W N 4.726 126.242 121.300 0.360 0.000 2.202 278 W HA 0.234 4.894 4.660 0.001 0.000 0.332 278 W C 0.530 177.265 176.519 0.360 0.000 1.263 278 W CA 0.096 57.613 57.345 0.288 0.000 1.223 278 W CB 0.207 29.844 29.460 0.296 0.000 1.128 278 W HN 0.231 nan 8.180 nan 0.000 0.573 279 H N 0.212 119.434 119.070 0.253 0.000 2.894 279 H HA 0.380 4.937 4.556 0.002 0.000 0.367 279 H C -1.826 173.595 175.328 0.154 0.000 1.144 279 H CA -1.035 55.101 56.048 0.146 0.000 1.180 279 H CB 1.527 31.255 29.762 -0.056 0.000 1.758 279 H HN 0.674 nan 8.280 nan 0.000 0.541 280 H N 2.495 121.668 119.070 0.171 0.000 2.547 280 H HA 0.649 5.206 4.556 0.002 0.000 0.342 280 H C -1.340 174.073 175.328 0.141 0.000 1.048 280 H CA -0.574 55.535 56.048 0.102 0.000 1.204 280 H CB 0.989 30.802 29.762 0.087 0.000 1.493 280 H HN 0.587 nan 8.280 nan 0.000 0.511 281 I N 5.265 125.731 120.570 -0.173 0.000 2.533 281 I HA 0.275 4.446 4.170 0.002 0.000 0.290 281 I C -1.039 175.054 176.117 -0.039 0.000 1.056 281 I CA -0.692 60.592 61.300 -0.027 0.000 1.057 281 I CB 2.003 40.050 38.000 0.078 0.000 1.240 281 I HN 0.711 nan 8.210 nan 0.000 0.423 282 E N 4.028 124.273 120.200 0.076 0.000 2.314 282 E HA 0.545 4.896 4.350 0.002 0.000 0.272 282 E C -1.469 175.213 176.600 0.137 0.000 0.884 282 E CA -0.897 55.584 56.400 0.135 0.000 0.753 282 E CB 2.034 31.864 29.700 0.217 0.000 1.213 282 E HN 0.327 nan 8.360 nan 0.000 0.432 283 S N 2.956 118.729 115.700 0.122 0.000 2.489 283 S HA 0.234 4.705 4.470 0.002 0.000 0.277 283 S C 0.587 175.244 174.600 0.095 0.000 1.230 283 S CA -0.751 57.502 58.200 0.089 0.000 1.053 283 S CB 0.209 63.428 63.200 0.031 0.000 0.955 283 S HN 0.365 nan 8.310 nan 0.000 0.488 284 L N 3.426 124.705 121.223 0.093 0.000 2.573 284 L HA 0.007 4.348 4.340 0.002 0.000 0.290 284 L C 0.250 177.175 176.870 0.091 0.000 1.247 284 L CA 0.044 54.938 54.840 0.090 0.000 0.876 284 L CB -0.211 41.907 42.059 0.097 0.000 1.123 284 L HN 0.492 nan 8.230 nan 0.000 0.505 285 L N 4.496 125.768 121.223 0.081 0.000 2.455 285 L HA 0.032 4.373 4.340 0.002 0.000 0.272 285 L C 0.949 177.862 176.870 0.071 0.000 1.174 285 L CA -0.066 54.814 54.840 0.065 0.000 0.869 285 L CB -0.057 42.029 42.059 0.045 0.000 1.130 285 L HN 0.732 nan 8.230 nan 0.000 0.474 286 N N 2.232 120.970 118.700 0.063 0.000 2.714 286 N HA -0.177 4.564 4.740 0.002 0.000 0.250 286 N C 0.871 176.428 175.510 0.078 0.000 1.117 286 N CA 1.014 54.100 53.050 0.061 0.000 0.719 286 N CB -1.084 37.434 38.487 0.053 0.000 1.081 286 N HN 0.990 nan 8.380 nan 0.000 0.557 287 G N -0.624 108.232 108.800 0.094 0.000 3.126 287 G HA2 0.471 4.432 3.960 0.002 0.000 0.224 287 G HA3 0.471 4.432 3.960 0.002 0.000 0.224 287 G C 0.944 175.915 174.900 0.119 0.000 1.142 287 G CA 0.931 46.108 45.100 0.128 0.000 0.759 287 G HN 0.802 nan 8.290 nan 0.000 0.550 288 G N 0.155 109.004 108.800 0.082 0.000 2.760 288 G HA2 -0.085 3.876 3.960 0.002 0.000 0.246 288 G HA3 -0.085 3.876 3.960 0.002 0.000 0.246 288 G C 0.213 175.143 174.900 0.051 0.000 1.359 288 G CA -0.375 44.763 45.100 0.064 0.000 0.861 288 G HN 1.127 nan 8.290 nan 0.000 0.541 289 I N -1.270 119.322 120.570 0.037 0.000 2.882 289 I HA 0.689 4.860 4.170 0.002 0.000 0.286 289 I C 0.832 176.966 176.117 0.029 0.000 1.139 289 I CA 0.186 61.501 61.300 0.026 0.000 1.379 289 I CB 1.274 39.296 38.000 0.036 0.000 1.410 289 I HN 1.107 nan 8.210 nan 0.000 0.594 290 T N 3.566 118.126 114.554 0.010 0.000 2.887 290 T HA 0.762 5.113 4.350 0.002 0.000 0.288 290 T C -0.553 174.168 174.700 0.035 0.000 1.021 290 T CA -0.757 61.348 62.100 0.008 0.000 1.000 290 T CB 1.705 70.575 68.868 0.002 0.000 1.034 290 T HN 0.579 nan 8.240 nan 0.000 0.467 291 I N 1.705 122.286 120.570 0.018 0.000 2.533 291 I HA 0.567 4.738 4.170 0.002 0.000 0.290 291 I C -0.566 175.513 176.117 -0.062 0.000 1.056 291 I CA -0.753 60.579 61.300 0.052 0.000 1.057 291 I CB 2.673 40.750 38.000 0.128 0.000 1.240 291 I HN 0.779 nan 8.210 nan 0.000 0.423 292 T N 4.253 118.755 114.554 -0.087 0.000 2.923 292 T HA 0.563 4.914 4.350 0.002 0.000 0.311 292 T C -0.956 173.603 174.700 -0.235 0.000 1.183 292 T CA -0.611 61.310 62.100 -0.299 0.000 1.020 292 T CB 2.613 71.132 68.868 -0.581 0.000 1.165 292 T HN 0.186 nan 8.240 nan 0.000 0.482 293 V N 3.353 123.080 119.914 -0.312 0.000 2.531 293 V HA 0.579 4.700 4.120 0.002 0.000 0.301 293 V C -0.535 175.391 176.094 -0.279 0.000 1.034 293 V CA -0.973 61.189 62.300 -0.231 0.000 0.865 293 V CB 1.673 33.365 31.823 -0.217 0.000 0.995 293 V HN 1.023 nan 8.190 nan 0.000 0.424 294 N N 3.289 121.801 118.700 -0.312 0.000 2.471 294 N HA 0.716 5.457 4.740 0.002 0.000 0.288 294 N C -1.426 173.951 175.510 -0.221 0.000 1.220 294 N CA -0.568 52.347 53.050 -0.224 0.000 0.893 294 N CB 1.469 39.665 38.487 -0.485 0.000 1.256 294 N HN 0.259 nan 8.380 nan 0.000 0.534 295 F N -0.541 119.343 119.950 -0.110 0.000 2.518 295 F HA 0.441 4.969 4.527 0.001 0.000 0.323 295 F C -0.749 175.134 175.800 0.138 0.000 1.129 295 F CA -0.715 57.375 58.000 0.150 0.000 0.920 295 F CB 1.241 40.527 39.000 0.477 0.000 1.160 295 F HN 0.330 nan 8.300 nan 0.000 0.440 296 W N 4.028 125.483 121.300 0.258 0.000 2.475 296 W HA 0.460 5.122 4.660 0.003 0.000 0.317 296 W C -1.390 175.132 176.519 0.005 0.000 1.046 296 W CA -1.262 56.164 57.345 0.136 0.000 1.215 296 W CB 1.530 30.999 29.460 0.015 0.000 1.335 296 W HN 0.381 nan 8.180 nan 0.000 0.471 297 Y N 1.383 121.811 120.300 0.213 0.000 2.391 297 Y HA 0.185 4.736 4.550 0.001 0.000 0.341 297 Y C 0.563 176.414 175.900 -0.083 0.000 0.965 297 Y CA -1.094 57.060 58.100 0.091 0.000 1.067 297 Y CB 1.393 39.926 38.460 0.123 0.000 1.199 297 Y HN -0.084 nan 8.280 nan 0.000 0.450 298 K N 1.383 121.842 120.400 0.100 0.000 2.448 298 K HA 0.351 4.672 4.320 0.002 0.000 0.278 298 K C 0.655 177.245 176.600 -0.018 0.000 1.009 298 K CA 0.052 56.346 56.287 0.011 0.000 0.995 298 K CB 0.279 32.804 32.500 0.042 0.000 0.917 298 K HN 0.950 nan 8.250 nan 0.000 0.481 299 G N 0.490 109.230 108.800 -0.100 0.000 2.667 299 G HA2 0.429 4.390 3.960 0.002 0.000 0.250 299 G HA3 0.429 4.390 3.960 0.002 0.000 0.250 299 G C 0.121 175.078 174.900 0.095 0.000 1.212 299 G CA -0.216 44.816 45.100 -0.113 0.000 0.874 299 G HN 0.987 nan 8.290 nan 0.000 0.561 300 A N 1.056 124.007 122.820 0.217 0.000 2.466 300 A HA 0.528 4.849 4.320 0.002 0.000 0.238 300 A C -1.115 176.558 177.584 0.148 0.000 1.074 300 A CA -0.687 51.485 52.037 0.225 0.000 0.774 300 A CB -0.207 18.942 19.000 0.248 0.000 1.015 300 A HN 0.646 nan 8.150 nan 0.000 0.498 301 P HA 0.189 nan 4.420 nan 0.000 0.274 301 P C -0.323 177.030 177.300 0.088 0.000 1.237 301 P CA -0.189 62.967 63.100 0.093 0.000 0.793 301 P CB 0.160 31.905 31.700 0.075 0.000 0.977 302 T N 3.670 118.268 114.554 0.073 0.000 2.871 302 T HA 0.150 4.501 4.350 0.002 0.000 0.296 302 T C -1.449 173.276 174.700 0.041 0.000 0.998 302 T CA -0.403 61.730 62.100 0.056 0.000 1.162 302 T CB -0.766 68.123 68.868 0.034 0.000 0.947 302 T HN 0.458 nan 8.240 nan 0.000 0.536 303 P HA 0.214 nan 4.420 nan 0.000 0.270 303 P C 1.069 178.377 177.300 0.014 0.000 1.223 303 P CA -0.367 62.748 63.100 0.025 0.000 0.785 303 P CB 0.564 32.276 31.700 0.021 0.000 0.923 304 K N 1.749 122.158 120.400 0.016 0.000 1.986 304 K HA -0.177 4.144 4.320 0.002 0.000 0.230 304 K C 1.569 178.175 176.600 0.009 0.000 1.048 304 K CA 2.660 58.956 56.287 0.014 0.000 1.008 304 K CB -1.808 nan 32.500 nan 0.000 0.737 304 K HN 0.935 nan 8.250 nan 0.000 0.447 305 R N 0.053 120.558 120.500 0.007 0.000 2.295 305 R HA 0.584 4.925 4.340 0.002 0.000 0.324 305 R C -0.292 175.994 176.300 -0.023 0.000 0.968 305 R CA -0.009 56.094 56.100 0.005 0.000 0.837 305 R CB -0.133 30.180 30.300 0.022 0.000 1.133 305 R HN 0.584 nan 8.270 nan 0.000 0.450 306 I N 2.625 123.158 120.570 -0.061 0.000 2.505 306 I HA 0.408 4.579 4.170 0.002 0.000 0.287 306 I C 1.387 177.362 176.117 -0.237 0.000 1.104 306 I CA -0.506 60.701 61.300 -0.156 0.000 1.387 306 I CB -0.118 37.745 38.000 -0.228 0.000 1.404 306 I HN 0.999 nan 8.210 nan 0.000 0.528 307 E N 4.733 124.825 120.200 -0.179 0.000 2.416 307 E HA 0.419 4.770 4.350 0.002 0.000 0.254 307 E C -0.981 175.430 176.600 -0.315 0.000 1.241 307 E CA 0.119 56.445 56.400 -0.123 0.000 0.969 307 E CB 0.489 30.164 29.700 -0.041 0.000 0.999 307 E HN 0.675 nan 8.360 nan 0.000 0.481 308 Y N -0.327 119.967 120.300 -0.009 0.000 2.545 308 Y HA 0.519 5.070 4.550 0.002 0.000 0.348 308 Y C -1.433 174.460 175.900 -0.011 0.000 1.002 308 Y CA -1.449 56.641 58.100 -0.016 0.000 1.039 308 Y CB 2.131 40.581 38.460 -0.017 0.000 1.271 308 Y HN 0.670 nan 8.280 nan 0.000 0.467 309 P HA 0.269 nan 4.420 nan 0.000 0.277 309 P C -1.129 176.173 177.300 0.003 0.000 1.271 309 P CA -0.476 62.736 63.100 0.187 0.000 0.795 309 P CB 0.901 32.666 31.700 0.108 0.000 1.101 310 L N 0.109 121.307 121.223 -0.042 0.000 2.464 310 L HA 0.144 4.485 4.340 0.002 0.000 0.264 310 L C 1.161 177.955 176.870 -0.127 0.000 1.199 310 L CA 0.096 54.836 54.840 -0.166 0.000 0.818 310 L CB -0.101 41.849 42.059 -0.183 0.000 1.102 310 L HN 0.294 nan 8.230 nan 0.000 0.473 311 K N 0.688 120.987 120.400 -0.169 0.000 2.107 311 K HA 0.451 4.772 4.320 0.002 0.000 0.251 311 K C 1.132 177.627 176.600 -0.175 0.000 1.012 311 K CA 0.015 56.236 56.287 -0.110 0.000 0.920 311 K CB 0.927 33.403 32.500 -0.041 0.000 1.033 311 K HN 0.734 nan 8.250 nan 0.000 0.478 312 A N 1.251 124.014 122.820 -0.094 0.000 1.908 312 A HA -0.233 4.088 4.320 0.002 0.000 0.218 312 A C 2.034 179.472 177.584 -0.243 0.000 1.181 312 A CA 2.113 54.065 52.037 -0.142 0.000 0.627 312 A CB -1.005 17.943 19.000 -0.087 0.000 0.818 312 A HN 0.993 nan 8.150 nan 0.000 0.445 313 H N -0.725 118.177 119.070 -0.280 0.000 2.491 313 H HA -0.012 4.545 4.556 0.002 0.000 0.290 313 H C 1.599 176.586 175.328 -0.569 0.000 1.050 313 H CA 1.378 57.096 56.048 -0.549 0.000 1.309 313 H CB -0.401 29.083 29.762 -0.464 0.000 1.392 313 H HN 0.654 nan 8.280 nan 0.000 0.554 314 Q N 1.084 120.360 119.800 -0.873 0.000 2.083 314 Q HA -0.034 4.307 4.340 0.002 0.000 0.198 314 Q C 2.216 177.977 176.000 -0.399 0.000 0.969 314 Q CA 0.920 56.352 55.803 -0.619 0.000 0.838 314 Q CB 0.188 28.612 28.738 -0.524 0.000 0.900 314 Q HN 0.468 nan 8.270 nan 0.000 0.436 315 K N 0.231 120.413 120.400 -0.364 0.000 2.057 315 K HA -0.112 4.209 4.320 0.002 0.000 0.207 315 K C 2.093 178.471 176.600 -0.369 0.000 1.049 315 K CA 1.227 57.330 56.287 -0.307 0.000 0.931 315 K CB -0.091 32.242 32.500 -0.278 0.000 0.714 315 K HN 0.001 nan 8.250 nan 0.000 0.440 316 V N 1.363 121.002 119.914 -0.460 0.000 2.407 316 V HA -0.271 3.850 4.120 0.002 0.000 0.248 316 V C 2.309 178.213 176.094 -0.316 0.000 1.055 316 V CA 2.023 64.030 62.300 -0.488 0.000 1.049 316 V CB -0.641 30.864 31.823 -0.529 0.000 0.662 316 V HN 0.370 nan 8.190 nan 0.000 0.455 317 A N -0.124 122.491 122.820 -0.341 0.000 1.902 317 A HA -0.163 4.158 4.320 0.002 0.000 0.217 317 A C 2.180 179.710 177.584 -0.091 0.000 1.181 317 A CA 1.845 53.797 52.037 -0.141 0.000 0.623 317 A CB -0.473 18.454 19.000 -0.123 0.000 0.818 317 A HN 0.495 nan 8.150 nan 0.000 0.443 318 I N -0.693 119.790 120.570 -0.144 0.000 2.113 318 I HA -0.332 3.839 4.170 0.002 0.000 0.238 318 I C 2.796 178.860 176.117 -0.089 0.000 1.070 318 I CA 1.769 63.006 61.300 -0.105 0.000 1.332 318 I CB -0.432 37.493 38.000 -0.125 0.000 1.044 318 I HN 0.355 nan 8.210 nan 0.000 0.402 319 M N -0.054 119.462 119.600 -0.141 0.000 2.082 319 M HA -0.271 4.210 4.480 0.002 0.000 0.258 319 M C 2.515 178.803 176.300 -0.019 0.000 1.069 319 M CA 1.941 57.175 55.300 -0.110 0.000 1.102 319 M CB -0.680 31.782 32.600 -0.230 0.000 1.336 319 M HN 0.171 nan 8.290 nan 0.000 0.404 320 R N 0.090 120.592 120.500 0.002 0.000 2.083 320 R HA -0.137 4.204 4.340 0.002 0.000 0.237 320 R C 1.964 178.287 176.300 0.038 0.000 1.137 320 R CA 1.461 57.599 56.100 0.063 0.000 0.951 320 R CB -0.571 29.795 30.300 0.109 0.000 0.851 320 R HN 0.480 nan 8.270 nan 0.000 0.434 321 N N 0.587 119.301 118.700 0.022 0.000 2.188 321 N HA -0.106 4.635 4.740 0.002 0.000 0.184 321 N C 1.809 177.340 175.510 0.035 0.000 1.018 321 N CA 0.954 54.020 53.050 0.025 0.000 0.858 321 N CB -0.107 38.388 38.487 0.015 0.000 0.989 321 N HN 0.133 nan 8.380 nan 0.000 0.426 322 I N 1.949 122.534 120.570 0.024 0.000 2.163 322 I HA -0.210 3.961 4.170 0.002 0.000 0.243 322 I C 1.983 178.144 176.117 0.074 0.000 1.085 322 I CA 1.230 62.550 61.300 0.035 0.000 1.347 322 I CB -1.033 36.974 38.000 0.013 0.000 1.044 322 I HN 0.215 nan 8.210 nan 0.000 0.408 323 E N 0.646 120.901 120.200 0.092 0.000 2.110 323 E HA -0.222 4.129 4.350 0.002 0.000 0.193 323 E C 2.175 178.932 176.600 0.262 0.000 0.988 323 E CA 1.154 57.652 56.400 0.162 0.000 0.804 323 E CB -0.013 29.778 29.700 0.152 0.000 0.745 323 E HN 0.477 nan 8.360 nan 0.000 0.458 324 K N 0.117 120.612 120.400 0.158 0.000 2.057 324 K HA -0.066 4.255 4.320 0.002 0.000 0.206 324 K C 2.148 178.866 176.600 0.196 0.000 1.050 324 K CA 1.056 57.459 56.287 0.192 0.000 0.935 324 K CB -0.049 32.487 32.500 0.061 0.000 0.715 324 K HN 0.092 nan 8.250 nan 0.000 0.439 325 M N 0.385 120.057 119.600 0.119 0.000 2.065 325 M HA -0.196 4.285 4.480 0.002 0.000 0.259 325 M C 1.818 178.167 176.300 0.080 0.000 1.069 325 M CA 1.379 56.729 55.300 0.084 0.000 1.110 325 M CB -0.224 32.410 32.600 0.057 0.000 1.328 325 M HN 0.058 nan 8.290 nan 0.000 0.405 326 L N -0.001 121.275 121.223 0.088 0.000 2.127 326 L HA -0.103 4.238 4.340 0.002 0.000 0.211 326 L C 2.601 179.493 176.870 0.037 0.000 1.089 326 L CA 1.845 56.723 54.840 0.063 0.000 0.757 326 L CB -2.044 40.059 42.059 0.073 0.000 0.899 326 L HN 0.361 nan 8.230 nan 0.000 0.434 327 G N -1.397 107.439 108.800 0.060 0.000 2.408 327 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 327 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 327 G C 1.575 176.438 174.900 -0.062 0.000 1.150 327 G CA 0.862 45.886 45.100 -0.128 0.000 0.776 327 G HN 0.411 nan 8.290 nan 0.000 0.542 328 E N 0.495 120.711 120.200 0.027 0.000 2.042 328 E HA 0.187 4.538 4.350 0.002 0.000 0.189 328 E C 3.092 179.698 176.600 0.011 0.000 0.974 328 E CA 0.831 57.246 56.400 0.024 0.000 0.806 328 E CB -0.699 29.029 29.700 0.048 0.000 0.769 328 E HN 0.519 nan 8.360 nan 0.000 0.451 329 A N 1.056 123.887 122.820 0.019 0.000 1.892 329 A HA -0.115 4.206 4.320 0.002 0.000 0.218 329 A C 2.281 179.867 177.584 0.004 0.000 1.188 329 A CA 1.620 53.665 52.037 0.014 0.000 0.631 329 A CB -0.725 18.288 19.000 0.020 0.000 0.822 329 A HN 0.395 nan 8.150 nan 0.000 0.447 330 L N -1.298 119.923 121.223 -0.003 0.000 2.465 330 L HA 0.059 4.400 4.340 0.002 0.000 0.224 330 L C 1.939 178.796 176.870 -0.022 0.000 1.145 330 L CA 0.591 55.424 54.840 -0.012 0.000 0.834 330 L CB -0.558 41.491 42.059 -0.017 0.000 0.944 330 L HN 0.650 nan 8.230 nan 0.000 0.451 331 G N 1.009 109.794 108.800 -0.024 0.000 2.189 331 G HA2 -0.363 3.598 3.960 0.002 0.000 0.267 331 G HA3 -0.363 3.598 3.960 0.002 0.000 0.267 331 G C 0.119 174.993 174.900 -0.044 0.000 0.975 331 G CA 0.595 45.679 45.100 -0.026 0.000 0.644 331 G HN 0.540 nan 8.290 nan 0.000 0.537 332 N N -0.962 117.698 118.700 -0.066 0.000 2.697 332 N HA 0.474 5.215 4.740 0.002 0.000 0.271 332 N C -1.501 173.930 175.510 -0.132 0.000 1.149 332 N CA -1.117 51.880 53.050 -0.089 0.000 0.939 332 N CB 1.311 39.757 38.487 -0.067 0.000 1.534 332 N HN -0.143 nan 8.380 nan 0.000 0.556 333 P HA -0.222 nan 4.420 nan 0.000 0.218 333 P C 0.610 177.833 177.300 -0.130 0.000 1.152 333 P CA 1.532 64.449 63.100 -0.304 0.000 0.857 333 P CB 0.258 31.784 31.700 -0.289 0.000 0.787 334 Q N -0.786 118.934 119.800 -0.133 0.000 2.436 334 Q HA -0.107 4.234 4.340 0.002 0.000 0.209 334 Q C 1.455 177.423 176.000 -0.053 0.000 0.965 334 Q CA 0.845 56.578 55.803 -0.118 0.000 0.910 334 Q CB -0.283 28.343 28.738 -0.186 0.000 0.980 334 Q HN 0.525 nan 8.270 nan 0.000 0.491 335 E N 0.099 120.272 120.200 -0.046 0.000 2.489 335 E HA -0.019 4.332 4.350 0.002 0.000 0.193 335 E C 1.745 178.349 176.600 0.006 0.000 1.057 335 E CA -0.071 56.317 56.400 -0.019 0.000 0.866 335 E CB 0.387 30.073 29.700 -0.023 0.000 0.916 335 E HN 0.064 nan 8.360 nan 0.000 0.500 336 V N 0.935 120.858 119.914 0.015 0.000 2.237 336 V HA -0.237 3.884 4.120 0.002 0.000 0.245 336 V C 2.391 178.529 176.094 0.074 0.000 1.046 336 V CA 2.217 64.549 62.300 0.055 0.000 1.007 336 V CB -1.029 30.852 31.823 0.096 0.000 0.638 336 V HN 0.431 nan 8.190 nan 0.000 0.445 337 G N 0.602 109.454 108.800 0.087 0.000 2.529 337 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 337 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 337 G C -0.186 174.753 174.900 0.065 0.000 1.177 337 G CA 1.409 46.562 45.100 0.089 0.000 0.773 337 G HN 0.509 nan 8.290 nan 0.000 0.573 338 P HA -0.085 nan 4.420 nan 0.000 0.216 338 P C 2.089 179.413 177.300 0.039 0.000 1.153 338 P CA 0.682 63.804 63.100 0.036 0.000 0.858 338 P CB -0.131 31.582 31.700 0.022 0.000 0.789 339 L N -1.329 119.918 121.223 0.039 0.000 2.046 339 L HA -0.149 4.192 4.340 0.002 0.000 0.208 339 L C 2.254 179.155 176.870 0.052 0.000 1.077 339 L CA 1.488 56.352 54.840 0.041 0.000 0.747 339 L CB -0.742 41.339 42.059 0.036 0.000 0.896 339 L HN -0.110 nan 8.230 nan 0.000 0.432 340 L N -0.325 120.934 121.223 0.060 0.000 2.046 340 L HA -0.245 4.096 4.340 0.002 0.000 0.208 340 L C 2.388 179.301 176.870 0.071 0.000 1.077 340 L CA 1.288 56.168 54.840 0.067 0.000 0.747 340 L CB -0.754 41.351 42.059 0.076 0.000 0.896 340 L HN 0.412 nan 8.230 nan 0.000 0.432 341 N N -0.639 118.101 118.700 0.066 0.000 2.142 341 N HA -0.146 4.595 4.740 0.002 0.000 0.186 341 N C 1.762 177.309 175.510 0.061 0.000 1.023 341 N CA 1.872 54.960 53.050 0.064 0.000 0.852 341 N CB -0.220 38.299 38.487 0.054 0.000 0.998 341 N HN 0.278 nan 8.380 nan 0.000 0.424 342 T N 1.503 116.089 114.554 0.053 0.000 2.881 342 T HA -0.041 4.310 4.350 0.002 0.000 0.270 342 T C 2.008 176.745 174.700 0.062 0.000 1.068 342 T CA 0.810 62.939 62.100 0.047 0.000 1.131 342 T CB 0.004 68.894 68.868 0.038 0.000 0.871 342 T HN 0.220 nan 8.240 nan 0.000 0.479 343 M N 0.177 119.827 119.600 0.082 0.000 2.156 343 M HA 0.079 4.560 4.480 0.002 0.000 0.264 343 M C 2.245 178.660 176.300 0.192 0.000 1.067 343 M CA 1.440 56.814 55.300 0.123 0.000 1.131 343 M CB -0.132 32.538 32.600 0.117 0.000 1.368 343 M HN 0.381 nan 8.290 nan 0.000 0.416 344 I N -2.315 118.358 120.570 0.171 0.000 3.172 344 I HA 0.082 4.253 4.170 0.002 0.000 0.278 344 I C 0.291 176.483 176.117 0.125 0.000 1.174 344 I CA 0.046 61.480 61.300 0.224 0.000 1.445 344 I CB -0.029 38.085 38.000 0.189 0.000 1.175 344 I HN -0.162 nan 8.210 nan 0.000 0.447 345 K N 2.905 123.354 120.400 0.082 0.000 2.405 345 K HA 0.100 4.421 4.320 0.002 0.000 0.273 345 K C 1.019 177.636 176.600 0.027 0.000 1.116 345 K CA 1.072 57.390 56.287 0.051 0.000 1.155 345 K CB -0.310 32.214 32.500 0.040 0.000 0.858 345 K HN 0.679 nan 8.250 nan 0.000 0.477 346 G N 2.972 111.783 108.800 0.018 0.000 2.162 346 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 346 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 346 G C 0.720 175.592 174.900 -0.046 0.000 0.976 346 G CA 0.476 45.571 45.100 -0.009 0.000 0.655 346 G HN 0.696 nan 8.290 nan 0.000 0.533 347 R N -2.378 118.085 120.500 -0.063 0.000 2.428 347 R HA 0.290 4.631 4.340 0.002 0.000 0.193 347 R C 1.347 177.446 176.300 -0.336 0.000 0.852 347 R CA 0.741 56.708 56.100 -0.221 0.000 1.055 347 R CB 0.304 30.445 30.300 -0.265 0.000 1.343 347 R HN 0.390 nan 8.270 nan 0.000 0.655 348 Y N 0.836 121.142 120.300 0.010 0.000 2.432 348 Y HA 0.180 4.731 4.550 0.002 0.000 0.252 348 Y C 0.525 176.433 175.900 0.013 0.000 1.097 348 Y CA -0.936 57.170 58.100 0.010 0.000 1.250 348 Y CB 0.418 38.885 38.460 0.011 0.000 1.245 348 Y HN 0.091 nan 8.280 nan 0.000 0.522 349 N N 0.000 118.790 118.700 0.150 0.000 1.763 349 N HA 0.000 4.741 4.740 0.002 0.000 0.220 349 N CA 0.000 53.109 53.050 0.098 0.000 0.885 349 N CB 0.000 38.539 38.487 0.086 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667