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 3ks7_1_B DATA FIRST_RESID 26 DATA SEQUENCE LPAKGDLHIP VFENVNVRFS PDTYPDNYNE ADGTGVYHLV NGRIILKKIT DATA SEQUENCE LPEYKRNVSV SLKVTLASNG DRWDKSGSCF VLPKSSAINL LTIARDGXKF DATA SEQUENCE PSVDSLKLEK XVGIVPGKDY LPTVELXRFX TPFGIGHYSN NNDSLSSKRR DATA SEQUENCE PVYIPKWESN VTWQQDITDL YPLLEGEAYV GIYIDTWTSE GYLVNADIDV DATA SEQUENCE KESRLACDVL PKRHVEPLXN TVYYXGQSYP DIFARRDVST DFTVPKGAKN DATA SEQUENCE IRLKYIVTGH GGHSGGDEFV QKRNIISVDG KEVLNFIPWR DDcASFRRFN DATA SEQUENCE PATGVWLIKR LASYIGEKGY TEKEVEEPLA SSDLSRSNWc PGSDVVPEEA DATA SEQUENCE VIGTLAPGKH TFTVSIPEAQ AVDGNKLNHW LVSAYLVWEE 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.884 176.870 0.023 0.000 1.165 26 L CA 0.000 54.852 54.840 0.020 0.000 0.813 26 L CB 0.000 42.072 42.059 0.022 0.000 0.961 27 P HA 0.670 nan 4.420 nan 0.000 0.279 27 P C -0.089 177.236 177.300 0.042 0.000 1.239 27 P CA 0.336 63.452 63.100 0.026 0.000 0.789 27 P CB 1.809 33.519 31.700 0.017 0.000 0.933 28 A N 3.085 125.930 122.820 0.042 0.000 2.327 28 A HA 0.308 4.627 4.320 -0.002 0.000 0.283 28 A C 0.772 178.394 177.584 0.064 0.000 1.127 28 A CA -0.435 51.642 52.037 0.066 0.000 0.810 28 A CB 0.312 19.343 19.000 0.052 0.000 1.066 28 A HN 0.529 nan 8.150 nan 0.000 0.492 29 K N 1.588 122.055 120.400 0.111 0.000 2.438 29 K HA 0.348 4.667 4.320 -0.002 0.000 0.205 29 K C 0.657 177.322 176.600 0.107 0.000 1.033 29 K CA 0.467 56.777 56.287 0.038 0.000 1.089 29 K CB 0.477 32.885 32.500 -0.153 0.000 0.857 29 K HN 1.383 nan 8.250 nan 0.000 0.522 30 G N 2.319 111.213 108.800 0.156 0.000 2.819 30 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.682 30 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.682 30 G C -0.810 174.209 174.900 0.199 0.000 1.481 30 G CA -0.758 44.421 45.100 0.133 0.000 0.904 30 G HN 0.196 nan 8.290 nan 0.000 0.563 31 D N -0.941 119.530 120.400 0.118 0.000 2.361 31 D HA 0.511 5.150 4.640 -0.002 0.000 0.239 31 D C 0.437 176.823 176.300 0.144 0.000 1.200 31 D CA 0.365 54.429 54.000 0.107 0.000 0.915 31 D CB 1.276 42.111 40.800 0.058 0.000 1.170 31 D HN 0.638 nan 8.370 nan 0.000 0.444 32 L N 1.177 122.488 121.223 0.148 0.000 2.470 32 L HA 0.269 4.608 4.340 -0.002 0.000 0.268 32 L C -1.547 175.401 176.870 0.131 0.000 0.964 32 L CA -0.644 54.282 54.840 0.144 0.000 0.839 32 L CB 1.780 43.943 42.059 0.174 0.000 1.276 32 L HN 0.428 nan 8.230 nan 0.000 0.403 33 H N 5.142 124.227 119.070 0.026 0.000 2.541 33 H HA 0.680 5.235 4.556 -0.002 0.000 0.316 33 H C -1.162 174.163 175.328 -0.006 0.000 1.043 33 H CA -0.374 55.679 56.048 0.009 0.000 1.232 33 H CB 0.866 30.630 29.762 0.005 0.000 1.406 33 H HN 0.584 nan 8.280 nan 0.000 0.469 34 I N 8.396 128.701 120.570 -0.442 0.000 2.390 34 I HA 0.265 4.434 4.170 -0.002 0.000 0.283 34 I C -2.303 173.535 176.117 -0.465 0.000 1.016 34 I CA -2.209 58.885 61.300 -0.344 0.000 1.151 34 I CB 1.867 39.740 38.000 -0.211 0.000 1.293 34 I HN 0.564 nan 8.210 nan 0.000 0.458 35 P HA 0.110 nan 4.420 nan 0.000 0.256 35 P C 0.949 178.123 177.300 -0.210 0.000 1.689 35 P CA -0.077 62.889 63.100 -0.223 0.000 1.124 35 P CB 0.936 32.607 31.700 -0.047 0.000 1.766 36 V N 2.647 122.386 119.914 -0.291 0.000 2.295 36 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 36 V C 0.778 176.467 176.094 -0.676 0.000 1.049 36 V CA 1.873 63.855 62.300 -0.530 0.000 1.024 36 V CB -0.837 30.605 31.823 -0.636 0.000 0.648 36 V HN 0.268 nan 8.190 nan 0.000 0.447 37 F N -0.848 119.072 119.950 -0.050 0.000 2.547 37 F HA 0.564 5.090 4.527 -0.002 0.000 0.316 37 F C -0.153 175.639 175.800 -0.013 0.000 1.121 37 F CA -1.243 56.738 58.000 -0.031 0.000 0.911 37 F CB 1.555 40.535 39.000 -0.034 0.000 1.179 37 F HN -0.063 nan 8.300 nan 0.000 0.443 38 E N 2.735 123.051 120.200 0.193 0.000 2.182 38 E HA 0.281 4.630 4.350 -0.002 0.000 0.258 38 E C -0.768 175.898 176.600 0.110 0.000 0.879 38 E CA -0.743 55.729 56.400 0.119 0.000 0.754 38 E CB 1.048 30.798 29.700 0.083 0.000 1.162 38 E HN 0.537 nan 8.360 nan 0.000 0.419 39 N N 0.866 119.620 118.700 0.089 0.000 2.714 39 N HA -0.154 4.585 4.740 -0.002 0.000 0.252 39 N C -0.751 174.809 175.510 0.084 0.000 1.014 39 N CA 0.572 53.666 53.050 0.073 0.000 0.735 39 N CB -1.133 37.391 38.487 0.062 0.000 0.924 39 N HN 0.181 nan 8.380 nan 0.000 0.540 40 V N 0.788 120.751 119.914 0.080 0.000 2.498 40 V HA 0.137 4.256 4.120 -0.002 0.000 0.279 40 V C 1.087 177.222 176.094 0.068 0.000 1.048 40 V CA -0.700 61.644 62.300 0.074 0.000 0.967 40 V CB 1.617 33.433 31.823 -0.012 0.000 0.988 40 V HN 0.308 nan 8.190 nan 0.000 0.473 41 N N 3.694 122.468 118.700 0.123 0.000 2.415 41 N HA 0.289 5.028 4.740 -0.002 0.000 0.246 41 N C -0.772 174.828 175.510 0.149 0.000 1.078 41 N CA -0.493 52.635 53.050 0.129 0.000 0.942 41 N CB 0.883 39.448 38.487 0.129 0.000 1.140 41 N HN 0.497 nan 8.380 nan 0.000 0.501 42 V N 4.869 124.858 119.914 0.124 0.000 2.461 42 V HA 0.418 4.537 4.120 -0.002 0.000 0.275 42 V C 0.395 176.596 176.094 0.178 0.000 1.047 42 V CA -0.181 62.190 62.300 0.119 0.000 0.955 42 V CB 0.498 32.366 31.823 0.074 0.000 0.988 42 V HN 0.776 nan 8.190 nan 0.000 0.471 43 R N 3.865 124.471 120.500 0.176 0.000 2.728 43 R HA 0.521 4.860 4.340 -0.002 0.000 0.274 43 R C -1.824 174.635 176.300 0.264 0.000 1.030 43 R CA -0.883 55.337 56.100 0.200 0.000 0.876 43 R CB 1.436 31.844 30.300 0.180 0.000 1.259 43 R HN 0.389 nan 8.270 nan 0.000 0.468 44 F N 1.402 121.423 119.950 0.119 0.000 2.332 44 F HA 0.556 5.082 4.527 -0.002 0.000 0.368 44 F C -0.874 175.039 175.800 0.188 0.000 1.110 44 F CA -0.531 57.570 58.000 0.169 0.000 1.087 44 F CB 1.550 40.697 39.000 0.244 0.000 1.235 44 F HN 0.548 nan 8.300 nan 0.000 0.470 45 S N 8.170 123.714 115.700 -0.261 0.000 2.461 45 S HA 0.375 4.843 4.470 -0.002 0.000 0.216 45 S C -2.196 172.241 174.600 -0.271 0.000 1.201 45 S CA -1.061 56.952 58.200 -0.311 0.000 1.171 45 S CB 0.876 64.002 63.200 -0.124 0.000 1.169 45 S HN 0.392 nan 8.310 nan 0.000 0.456 46 P HA -0.073 nan 4.420 nan 0.000 0.218 46 P C 0.847 178.072 177.300 -0.125 0.000 1.148 46 P CA 1.011 64.003 63.100 -0.181 0.000 0.822 46 P CB 0.165 31.766 31.700 -0.165 0.000 0.784 47 D N -1.408 118.899 120.400 -0.155 0.000 2.144 47 D HA -0.099 4.540 4.640 -0.002 0.000 0.199 47 D C 1.734 177.923 176.300 -0.185 0.000 0.984 47 D CA 1.475 55.395 54.000 -0.134 0.000 0.834 47 D CB -0.699 40.028 40.800 -0.121 0.000 0.955 47 D HN 0.192 nan 8.370 nan 0.000 0.465 48 T N -0.768 113.615 114.554 -0.286 0.000 2.901 48 T HA -0.057 4.292 4.350 -0.002 0.000 0.252 48 T C 0.284 174.614 174.700 -0.616 0.000 1.035 48 T CA 0.627 62.410 62.100 -0.529 0.000 1.142 48 T CB -0.015 68.379 68.868 -0.789 0.000 0.869 48 T HN 0.078 nan 8.240 nan 0.000 0.442 49 Y N 1.579 121.828 120.300 -0.085 0.000 2.863 49 Y HA 0.340 4.888 4.550 -0.002 0.000 0.348 49 Y C -1.992 173.894 175.900 -0.024 0.000 1.028 49 Y CA -3.322 54.747 58.100 -0.051 0.000 1.213 49 Y CB 1.045 39.493 38.460 -0.019 0.000 1.120 49 Y HN 0.061 nan 8.280 nan 0.000 0.598 50 P HA -0.081 nan 4.420 nan 0.000 0.221 50 P C -0.112 177.241 177.300 0.089 0.000 1.150 50 P CA 1.379 64.510 63.100 0.051 0.000 0.800 50 P CB 0.834 32.547 31.700 0.022 0.000 0.787 51 D N -1.380 119.086 120.400 0.110 0.000 2.588 51 D HA 0.075 4.713 4.640 -0.002 0.000 0.268 51 D C 0.946 177.330 176.300 0.140 0.000 1.176 51 D CA -0.597 53.474 54.000 0.118 0.000 1.080 51 D CB 0.186 41.057 40.800 0.118 0.000 1.186 51 D HN -0.210 nan 8.370 nan 0.000 0.619 52 N N -1.005 117.779 118.700 0.140 0.000 2.333 52 N HA -0.118 4.621 4.740 -0.002 0.000 0.178 52 N C -0.374 175.240 175.510 0.173 0.000 1.018 52 N CA 0.679 53.813 53.050 0.141 0.000 0.882 52 N CB 0.060 38.610 38.487 0.105 0.000 0.984 52 N HN 0.371 nan 8.380 nan 0.000 0.434 53 Y N 0.907 121.245 120.300 0.062 0.000 2.377 53 Y HA 0.499 5.048 4.550 -0.002 0.000 0.339 53 Y C -1.225 174.747 175.900 0.120 0.000 1.011 53 Y CA -1.045 57.099 58.100 0.074 0.000 1.093 53 Y CB 0.806 39.288 38.460 0.036 0.000 1.201 53 Y HN -0.054 nan 8.280 nan 0.000 0.455 54 N N 4.193 122.517 118.700 -0.626 0.000 2.454 54 N HA 0.222 4.961 4.740 -0.002 0.000 0.291 54 N C -1.008 174.159 175.510 -0.572 0.000 1.079 54 N CA -0.503 52.296 53.050 -0.420 0.000 0.893 54 N CB 1.651 40.123 38.487 -0.024 0.000 1.512 54 N HN 0.884 nan 8.380 nan 0.000 0.497 55 E N 1.125 121.065 120.200 -0.433 0.000 2.565 55 E HA 0.265 4.613 4.350 -0.002 0.000 0.268 55 E C 0.493 176.968 176.600 -0.208 0.000 1.000 55 E CA 0.144 56.427 56.400 -0.195 0.000 0.964 55 E CB 0.156 29.851 29.700 -0.007 0.000 0.955 55 E HN 0.693 nan 8.360 nan 0.000 0.459 56 A N 3.086 125.645 122.820 -0.436 0.000 2.565 56 A HA 0.381 4.700 4.320 -0.002 0.000 0.237 56 A C 0.455 177.911 177.584 -0.214 0.000 1.053 56 A CA 0.341 52.001 52.037 -0.628 0.000 0.755 56 A CB -0.152 18.289 19.000 -0.931 0.000 0.980 56 A HN 0.928 nan 8.150 nan 0.000 0.506 57 D N 1.777 122.128 120.400 -0.082 0.000 2.356 57 D HA 0.318 4.957 4.640 -0.002 0.000 0.258 57 D C 1.405 177.695 176.300 -0.017 0.000 1.279 57 D CA 0.174 54.176 54.000 0.004 0.000 1.016 57 D CB -0.265 40.596 40.800 0.102 0.000 1.107 57 D HN 0.359 nan 8.370 nan 0.000 0.544 58 G N -1.813 106.991 108.800 0.007 0.000 2.470 58 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 58 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 58 G C 1.297 176.199 174.900 0.004 0.000 1.121 58 G CA 1.352 46.454 45.100 0.002 0.000 0.766 58 G HN 0.697 nan 8.290 nan 0.000 0.553 59 T N -2.977 111.589 114.554 0.020 0.000 3.107 59 T HA 0.397 4.746 4.350 -0.002 0.000 0.249 59 T C 1.757 176.458 174.700 0.001 0.000 1.096 59 T CA 0.862 62.976 62.100 0.023 0.000 1.012 59 T CB 0.234 69.137 68.868 0.058 0.000 0.977 59 T HN 1.260 nan 8.240 nan 0.000 0.527 60 G N 0.635 109.415 108.800 -0.034 0.000 2.132 60 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.234 60 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.234 60 G C -0.066 174.777 174.900 -0.095 0.000 0.989 60 G CA -0.130 44.921 45.100 -0.081 0.000 0.676 60 G HN 0.688 nan 8.290 nan 0.000 0.522 61 V N 1.243 121.127 119.914 -0.049 0.000 2.350 61 V HA 0.508 4.627 4.120 -0.002 0.000 0.276 61 V C 0.294 176.329 176.094 -0.100 0.000 1.028 61 V CA -1.048 61.261 62.300 0.015 0.000 0.860 61 V CB 0.633 32.508 31.823 0.087 0.000 0.990 61 V HN 0.247 nan 8.190 nan 0.000 0.453 62 Y N 3.773 124.077 120.300 0.007 0.000 2.319 62 Y HA 0.341 4.890 4.550 -0.002 0.000 0.328 62 Y C 0.956 176.714 175.900 -0.237 0.000 1.133 62 Y CA -0.051 58.029 58.100 -0.032 0.000 1.265 62 Y CB 0.537 39.021 38.460 0.039 0.000 1.218 62 Y HN 0.553 nan 8.280 nan 0.000 0.508 63 H N 5.302 124.327 119.070 -0.075 0.000 2.638 63 H HA 0.396 4.950 4.556 -0.002 0.000 0.317 63 H C -0.649 174.563 175.328 -0.194 0.000 1.006 63 H CA -0.426 55.432 56.048 -0.316 0.000 1.222 63 H CB 0.932 30.082 29.762 -1.020 0.000 1.419 63 H HN 0.534 nan 8.280 nan 0.000 0.489 64 L N 1.301 122.530 121.223 0.011 0.000 2.335 64 L HA 0.279 4.618 4.340 -0.002 0.000 0.268 64 L C 0.835 177.763 176.870 0.097 0.000 1.016 64 L CA -1.343 53.539 54.840 0.069 0.000 0.805 64 L CB 1.508 43.623 42.059 0.093 0.000 1.311 64 L HN 0.329 nan 8.230 nan 0.000 0.456 65 V N 0.909 120.901 119.914 0.131 0.000 5.482 65 V HA -0.336 3.783 4.120 -0.002 0.000 0.262 65 V C 0.558 176.798 176.094 0.243 0.000 0.664 65 V CA 1.481 63.890 62.300 0.181 0.000 0.609 65 V CB -2.414 29.512 31.823 0.171 0.000 0.306 65 V HN 1.030 nan 8.190 nan 0.000 0.731 66 N N -1.560 117.277 118.700 0.228 0.000 2.741 66 N HA -0.174 4.565 4.740 -0.002 0.000 0.251 66 N C 1.057 176.734 175.510 0.278 0.000 1.112 66 N CA 1.050 54.262 53.050 0.270 0.000 0.750 66 N CB -1.078 37.603 38.487 0.323 0.000 1.119 66 N HN 1.669 nan 8.380 nan 0.000 0.561 67 G N -0.939 107.932 108.800 0.119 0.000 2.201 67 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.212 67 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.212 67 G C 0.772 175.730 174.900 0.096 0.000 0.994 67 G CA 0.331 45.460 45.100 0.047 0.000 0.644 67 G HN 0.411 nan 8.290 nan 0.000 0.508 68 R N -0.290 120.287 120.500 0.127 0.000 2.189 68 R HA 0.330 4.669 4.340 -0.002 0.000 0.218 68 R C 0.815 177.200 176.300 0.142 0.000 1.074 68 R CA 0.882 57.029 56.100 0.078 0.000 0.991 68 R CB 0.113 30.429 30.300 0.026 0.000 0.883 68 R HN 0.469 nan 8.270 nan 0.000 0.457 69 I N 1.752 122.413 120.570 0.152 0.000 2.466 69 I HA 0.307 4.476 4.170 -0.002 0.000 0.289 69 I C -0.398 175.733 176.117 0.025 0.000 1.026 69 I CA -1.081 60.336 61.300 0.195 0.000 1.078 69 I CB 2.069 40.231 38.000 0.270 0.000 1.249 69 I HN -0.028 nan 8.210 nan 0.000 0.429 70 I N 4.466 124.987 120.570 -0.082 0.000 2.493 70 I HA 0.762 4.931 4.170 -0.002 0.000 0.298 70 I C -1.453 174.652 176.117 -0.019 0.000 0.998 70 I CA -0.801 60.340 61.300 -0.265 0.000 1.137 70 I CB 2.116 39.729 38.000 -0.645 0.000 1.310 70 I HN 0.437 nan 8.210 nan 0.000 0.445 71 L N 4.992 126.333 121.223 0.197 0.000 2.393 71 L HA 0.727 5.066 4.340 -0.002 0.000 0.260 71 L C -1.157 175.994 176.870 0.469 0.000 1.002 71 L CA -0.327 54.727 54.840 0.357 0.000 0.818 71 L CB 2.110 44.326 42.059 0.261 0.000 1.369 71 L HN 0.845 nan 8.230 nan 0.000 0.412 72 K N 2.342 122.934 120.400 0.320 0.000 2.557 72 K HA 0.386 4.705 4.320 -0.002 0.000 0.257 72 K C -1.724 174.883 176.600 0.011 0.000 0.933 72 K CA -0.641 55.733 56.287 0.144 0.000 0.820 72 K CB 1.509 33.864 32.500 -0.241 0.000 1.330 72 K HN 0.511 nan 8.250 nan 0.000 0.432 73 K N 6.235 126.611 120.400 -0.041 0.000 2.276 73 K HA 0.328 4.646 4.320 -0.002 0.000 0.285 73 K C -0.287 176.148 176.600 -0.276 0.000 1.062 73 K CA -0.602 55.458 56.287 -0.378 0.000 0.918 73 K CB 0.271 32.536 32.500 -0.392 0.000 1.055 73 K HN 0.671 nan 8.250 nan 0.000 0.477 74 I N 0.364 120.753 120.570 -0.302 0.000 2.648 74 I HA 0.484 4.653 4.170 -0.002 0.000 0.304 74 I C -0.866 175.130 176.117 -0.201 0.000 1.009 74 I CA -0.664 60.503 61.300 -0.222 0.000 1.114 74 I CB 2.341 40.219 38.000 -0.204 0.000 1.293 74 I HN 0.334 nan 8.210 nan 0.000 0.449 75 T N 5.892 120.357 114.554 -0.147 0.000 2.847 75 T HA 0.607 4.956 4.350 -0.002 0.000 0.291 75 T C -0.544 174.101 174.700 -0.091 0.000 0.998 75 T CA -0.322 61.704 62.100 -0.122 0.000 0.967 75 T CB 1.292 70.097 68.868 -0.106 0.000 0.954 75 T HN 0.321 nan 8.240 nan 0.000 0.441 76 L N 4.913 126.088 121.223 -0.080 0.000 2.331 76 L HA 0.596 4.935 4.340 -0.002 0.000 0.275 76 L C -1.992 174.809 176.870 -0.114 0.000 1.022 76 L CA -2.082 52.736 54.840 -0.037 0.000 0.812 76 L CB 0.411 42.512 42.059 0.070 0.000 1.257 76 L HN 0.375 nan 8.230 nan 0.000 0.435 77 P HA 0.048 nan 4.420 nan 0.000 0.271 77 P C -0.765 176.332 177.300 -0.338 0.000 1.244 77 P CA -0.420 62.457 63.100 -0.372 0.000 0.793 77 P CB 0.398 31.717 31.700 -0.635 0.000 0.984 78 E N 0.612 120.676 120.200 -0.227 0.000 1.892 78 E HA 0.076 4.424 4.350 -0.002 0.000 0.271 78 E C -0.601 175.967 176.600 -0.054 0.000 1.146 78 E CA -0.353 55.997 56.400 -0.082 0.000 1.096 78 E CB -0.610 29.064 29.700 -0.044 0.000 1.155 78 E HN 0.268 nan 8.360 nan 0.000 0.458 79 Y N 1.473 121.825 120.300 0.087 0.000 2.620 79 Y HA 0.016 4.565 4.550 -0.002 0.000 0.330 79 Y C 1.561 177.476 175.900 0.024 0.000 1.186 79 Y CA 0.721 58.844 58.100 0.039 0.000 1.467 79 Y CB 0.704 39.163 38.460 -0.001 0.000 1.262 79 Y HN 0.446 nan 8.280 nan 0.000 0.550 80 K N 3.764 124.267 120.400 0.171 0.000 2.308 80 K HA 0.189 4.507 4.320 -0.002 0.000 0.197 80 K C 0.813 177.453 176.600 0.066 0.000 1.049 80 K CA 0.364 56.709 56.287 0.096 0.000 0.991 80 K CB 0.026 32.564 32.500 0.062 0.000 0.836 80 K HN 0.648 nan 8.250 nan 0.000 0.500 81 R N 1.095 121.639 120.500 0.075 0.000 2.577 81 R HA 0.230 4.569 4.340 -0.002 0.000 0.269 81 R C -0.380 175.868 176.300 -0.087 0.000 1.084 81 R CA -0.871 55.230 56.100 0.002 0.000 1.163 81 R CB 0.504 30.808 30.300 0.006 0.000 1.100 81 R HN 0.328 nan 8.270 nan 0.000 0.547 82 N N 0.679 119.310 118.700 -0.114 0.000 2.482 82 N HA 0.144 4.883 4.740 -0.002 0.000 0.260 82 N C -0.926 174.420 175.510 -0.275 0.000 1.236 82 N CA -0.185 52.756 53.050 -0.183 0.000 0.938 82 N CB 0.911 39.327 38.487 -0.119 0.000 1.128 82 N HN 0.375 nan 8.380 nan 0.000 0.448 83 V N -1.073 118.618 119.914 -0.372 0.000 3.160 83 V HA 0.849 4.968 4.120 -0.002 0.000 0.310 83 V C -0.510 175.414 176.094 -0.284 0.000 1.181 83 V CA -0.932 61.118 62.300 -0.417 0.000 1.047 83 V CB 1.379 32.775 31.823 -0.712 0.000 1.068 83 V HN 0.762 nan 8.190 nan 0.000 0.441 84 S N 0.500 116.073 115.700 -0.211 0.000 2.536 84 S HA 0.937 5.406 4.470 -0.002 0.000 0.298 84 S C -0.906 173.639 174.600 -0.091 0.000 1.083 84 S CA -0.726 57.401 58.200 -0.121 0.000 0.995 84 S CB 1.664 64.818 63.200 -0.076 0.000 1.058 84 S HN 1.453 nan 8.310 nan 0.000 0.488 85 V N 2.073 121.966 119.914 -0.036 0.000 2.577 85 V HA 0.775 4.894 4.120 -0.002 0.000 0.303 85 V C -0.189 175.914 176.094 0.014 0.000 1.042 85 V CA -0.587 61.713 62.300 -0.000 0.000 0.872 85 V CB 1.569 33.420 31.823 0.047 0.000 0.998 85 V HN 1.157 nan 8.190 nan 0.000 0.423 86 S N 4.670 120.380 115.700 0.017 0.000 2.566 86 S HA 0.895 5.364 4.470 -0.002 0.000 0.298 86 S C -1.156 173.460 174.600 0.026 0.000 1.083 86 S CA -0.757 57.460 58.200 0.028 0.000 0.978 86 S CB 2.179 65.399 63.200 0.032 0.000 1.073 86 S HN 0.724 nan 8.310 nan 0.000 0.491 87 L N 1.614 122.860 121.223 0.038 0.000 2.341 87 L HA 0.702 5.040 4.340 -0.002 0.000 0.278 87 L C -0.636 176.268 176.870 0.058 0.000 1.005 87 L CA -0.339 54.524 54.840 0.037 0.000 0.818 87 L CB 1.531 43.617 42.059 0.045 0.000 1.259 87 L HN 0.949 nan 8.230 nan 0.000 0.418 88 K N 4.206 124.634 120.400 0.048 0.000 2.376 88 K HA 0.745 5.064 4.320 -0.002 0.000 0.257 88 K C -1.969 174.660 176.600 0.048 0.000 0.939 88 K CA -0.644 55.678 56.287 0.057 0.000 0.809 88 K CB 1.758 34.286 32.500 0.047 0.000 1.121 88 K HN 0.507 nan 8.250 nan 0.000 0.425 89 V N 3.335 123.284 119.914 0.057 0.000 2.483 89 V HA 0.361 4.480 4.120 -0.002 0.000 0.297 89 V C -0.723 175.311 176.094 -0.100 0.000 1.027 89 V CA -0.691 61.620 62.300 0.018 0.000 0.855 89 V CB 2.004 33.859 31.823 0.053 0.000 0.995 89 V HN 0.859 nan 8.190 nan 0.000 0.424 90 T N 6.483 120.961 114.554 -0.126 0.000 2.797 90 T HA 0.748 5.097 4.350 -0.002 0.000 0.279 90 T C -0.694 173.889 174.700 -0.196 0.000 0.991 90 T CA -0.308 61.668 62.100 -0.207 0.000 0.979 90 T CB 1.497 70.300 68.868 -0.107 0.000 0.943 90 T HN 0.549 nan 8.240 nan 0.000 0.444 91 L N 2.285 123.341 121.223 -0.279 0.000 2.409 91 L HA 0.903 5.241 4.340 -0.002 0.000 0.262 91 L C -1.455 175.384 176.870 -0.052 0.000 0.992 91 L CA -0.607 54.143 54.840 -0.150 0.000 0.817 91 L CB 1.592 43.537 42.059 -0.190 0.000 1.350 91 L HN 0.807 nan 8.230 nan 0.000 0.411 92 A N 2.013 124.881 122.820 0.080 0.000 2.587 92 A HA 0.671 4.990 4.320 -0.002 0.000 0.293 92 A C -1.081 176.650 177.584 0.244 0.000 1.087 92 A CA -0.361 51.759 52.037 0.139 0.000 0.692 92 A CB 1.885 20.939 19.000 0.090 0.000 1.291 92 A HN 0.657 nan 8.150 nan 0.000 0.407 93 S N -0.154 115.682 115.700 0.225 0.000 2.565 93 S HA 0.198 4.667 4.470 -0.002 0.000 0.276 93 S C 0.540 175.142 174.600 0.003 0.000 1.326 93 S CA -0.094 58.154 58.200 0.081 0.000 1.045 93 S CB 0.248 63.513 63.200 0.108 0.000 0.918 93 S HN 0.734 nan 8.310 nan 0.000 0.505 94 N N 2.303 120.916 118.700 -0.146 0.000 2.235 94 N HA 0.290 5.029 4.740 -0.002 0.000 0.209 94 N C 0.783 176.080 175.510 -0.354 0.000 1.122 94 N CA 0.728 53.716 53.050 -0.102 0.000 0.845 94 N CB 0.288 38.741 38.487 -0.056 0.000 1.004 94 N HN 0.866 nan 8.380 nan 0.000 0.499 95 G N -0.982 107.467 108.800 -0.584 0.000 2.901 95 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.194 95 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.194 95 G C -0.423 174.334 174.900 -0.239 0.000 1.020 95 G CA -0.338 44.240 45.100 -0.870 0.000 0.787 95 G HN 0.387 nan 8.290 nan 0.000 0.477 96 D N 0.943 121.179 120.400 -0.273 0.000 2.450 96 D HA 0.193 4.831 4.640 -0.002 0.000 0.247 96 D C 1.326 177.586 176.300 -0.067 0.000 1.162 96 D CA -0.028 53.864 54.000 -0.181 0.000 0.879 96 D CB 0.869 41.397 40.800 -0.452 0.000 1.163 96 D HN 0.408 nan 8.370 nan 0.000 0.472 97 R N 3.160 123.601 120.500 -0.099 0.000 2.317 97 R HA 0.055 4.394 4.340 -0.002 0.000 0.208 97 R C -0.152 175.947 176.300 -0.336 0.000 0.914 97 R CA -0.265 55.614 56.100 -0.368 0.000 1.060 97 R CB 0.317 30.230 30.300 -0.645 0.000 1.015 97 R HN 0.386 nan 8.270 nan 0.000 0.498 98 W N 1.331 122.721 121.300 0.149 0.000 2.436 98 W HA 0.178 4.837 4.660 -0.001 0.000 0.347 98 W C -0.295 176.213 176.519 -0.018 0.000 1.136 98 W CA -0.952 56.480 57.345 0.145 0.000 1.286 98 W CB 0.817 30.368 29.460 0.152 0.000 1.253 98 W HN 0.073 nan 8.180 nan 0.000 0.617 99 D N 1.812 122.199 120.400 -0.022 0.000 2.500 99 D HA 0.139 4.778 4.640 -0.002 0.000 0.219 99 D C -0.329 175.927 176.300 -0.074 0.000 1.137 99 D CA -0.325 53.523 54.000 -0.255 0.000 0.946 99 D CB 0.229 40.608 40.800 -0.701 0.000 1.022 99 D HN -0.091 nan 8.370 nan 0.000 0.518 100 K N 0.589 120.945 120.400 -0.074 0.000 2.139 100 K HA 0.407 4.726 4.320 -0.002 0.000 0.243 100 K C 0.179 176.529 176.600 -0.416 0.000 0.983 100 K CA -0.872 55.300 56.287 -0.191 0.000 0.890 100 K CB 1.603 34.029 32.500 -0.124 0.000 1.090 100 K HN 0.191 nan 8.250 nan 0.000 0.445 101 S N -0.026 115.359 115.700 -0.524 0.000 2.565 101 S HA 0.551 5.020 4.470 -0.002 0.000 0.274 101 S C 0.232 174.331 174.600 -0.836 0.000 1.309 101 S CA -0.553 57.228 58.200 -0.699 0.000 1.043 101 S CB 1.086 63.863 63.200 -0.704 0.000 0.939 101 S HN 0.661 nan 8.310 nan 0.000 0.504 102 G N 0.413 108.558 108.800 -1.093 0.000 2.605 102 G HA2 0.637 4.595 3.960 -0.002 0.000 0.296 102 G HA3 0.637 4.595 3.960 -0.002 0.000 0.296 102 G C -1.325 172.809 174.900 -1.277 0.000 1.304 102 G CA -0.624 43.565 45.100 -1.519 0.000 0.941 102 G HN 0.644 nan 8.290 nan 0.000 0.475 103 S N -0.861 114.431 115.700 -0.680 0.000 2.652 103 S HA 0.380 4.849 4.470 -0.002 0.000 0.273 103 S C -0.939 173.857 174.600 0.327 0.000 1.172 103 S CA -0.611 57.534 58.200 -0.092 0.000 1.009 103 S CB 0.555 63.810 63.200 0.092 0.000 1.094 103 S HN 1.130 nan 8.310 nan 0.000 0.471 104 C N 7.394 126.905 119.300 0.352 0.000 2.369 104 C HA 0.933 5.392 4.460 -0.002 0.000 0.358 104 C C -0.465 174.651 174.990 0.211 0.000 1.274 104 C CA -0.431 58.735 59.018 0.246 0.000 1.935 104 C CB -1.708 26.171 27.740 0.232 0.000 2.431 104 C HN 0.733 nan 8.230 nan 0.000 0.545 105 F N 4.185 124.216 119.950 0.136 0.000 2.692 105 F HA 0.820 5.346 4.527 -0.001 0.000 0.320 105 F C -1.074 174.732 175.800 0.010 0.000 1.123 105 F CA -1.344 56.688 58.000 0.053 0.000 0.961 105 F CB 1.139 40.147 39.000 0.014 0.000 1.383 105 F HN 0.444 nan 8.300 nan 0.000 0.483 106 V N 2.743 122.800 119.914 0.239 0.000 2.709 106 V HA 0.539 4.658 4.120 -0.002 0.000 0.308 106 V C -1.092 175.082 176.094 0.132 0.000 1.062 106 V CA -0.996 61.375 62.300 0.118 0.000 0.901 106 V CB 2.051 33.861 31.823 -0.021 0.000 1.003 106 V HN 0.825 nan 8.190 nan 0.000 0.425 107 L N 9.222 130.526 121.223 0.135 0.000 2.361 107 L HA 0.408 4.747 4.340 -0.002 0.000 0.278 107 L C -1.813 175.044 176.870 -0.021 0.000 1.113 107 L CA -1.476 53.390 54.840 0.044 0.000 0.849 107 L CB 0.900 42.992 42.059 0.056 0.000 1.155 107 L HN 0.523 nan 8.230 nan 0.000 0.452 108 P HA 0.045 nan 4.420 nan 0.000 0.271 108 P C 0.030 177.274 177.300 -0.094 0.000 1.233 108 P CA -0.408 62.617 63.100 -0.124 0.000 0.789 108 P CB 1.173 32.771 31.700 -0.170 0.000 0.951 109 K N 0.398 120.732 120.400 -0.110 0.000 1.991 109 K HA 0.024 4.343 4.320 -0.002 0.000 0.207 109 K C 1.101 177.671 176.600 -0.051 0.000 1.045 109 K CA 1.393 57.634 56.287 -0.077 0.000 0.937 109 K CB -0.761 31.682 32.500 -0.096 0.000 0.720 109 K HN 0.371 nan 8.250 nan 0.000 0.438 110 S N 1.340 117.008 115.700 -0.053 0.000 3.513 110 S HA 0.123 4.592 4.470 -0.002 0.000 0.209 110 S C -0.121 174.466 174.600 -0.022 0.000 1.446 110 S CA -0.223 57.963 58.200 -0.023 0.000 1.150 110 S CB 0.060 63.259 63.200 -0.002 0.000 1.266 110 S HN 0.080 nan 8.310 nan 0.000 0.502 111 S N 1.012 116.697 115.700 -0.025 0.000 2.571 111 S HA 0.527 4.995 4.470 -0.002 0.000 0.238 111 S C 0.864 175.466 174.600 0.004 0.000 1.153 111 S CA -0.424 57.769 58.200 -0.011 0.000 1.141 111 S CB 0.427 63.594 63.200 -0.055 0.000 1.133 111 S HN 0.472 nan 8.310 nan 0.000 0.464 112 A N 4.681 127.509 122.820 0.013 0.000 1.940 112 A HA 0.155 4.474 4.320 -0.002 0.000 0.219 112 A C 0.750 178.327 177.584 -0.013 0.000 1.176 112 A CA 1.013 53.047 52.037 -0.006 0.000 0.631 112 A CB -0.484 18.513 19.000 -0.005 0.000 0.814 112 A HN 0.783 nan 8.150 nan 0.000 0.446 113 I N 1.341 121.936 120.570 0.041 0.000 2.337 113 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 113 I C -0.280 175.902 176.117 0.109 0.000 1.046 113 I CA -0.389 60.935 61.300 0.039 0.000 1.324 113 I CB 0.559 38.606 38.000 0.079 0.000 1.409 113 I HN 0.576 nan 8.210 nan 0.000 0.494 114 N N 5.040 123.721 118.700 -0.031 0.000 2.934 114 N HA 0.357 5.096 4.740 -0.002 0.000 0.253 114 N C 0.187 175.594 175.510 -0.172 0.000 1.466 114 N CA -0.986 52.044 53.050 -0.033 0.000 0.858 114 N CB 0.885 39.332 38.487 -0.067 0.000 1.459 114 N HN 0.307 nan 8.380 nan 0.000 0.532 115 L N -0.669 120.442 121.223 -0.186 0.000 2.089 115 L HA -0.173 4.165 4.340 -0.002 0.000 0.213 115 L C 1.870 178.609 176.870 -0.219 0.000 1.079 115 L CA 1.391 56.086 54.840 -0.241 0.000 0.758 115 L CB -0.537 41.344 42.059 -0.296 0.000 0.891 115 L HN 0.603 nan 8.230 nan 0.000 0.433 116 L N -0.165 120.916 121.223 -0.237 0.000 2.023 116 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 116 L C 2.773 179.470 176.870 -0.289 0.000 1.073 116 L CA 2.374 57.043 54.840 -0.286 0.000 0.745 116 L CB -0.758 41.016 42.059 -0.475 0.000 0.900 116 L HN 0.366 nan 8.230 nan 0.000 0.435 117 T N -2.468 111.920 114.554 -0.278 0.000 2.833 117 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 117 T C 2.004 176.562 174.700 -0.237 0.000 1.054 117 T CA 1.714 63.665 62.100 -0.248 0.000 1.135 117 T CB -0.837 67.916 68.868 -0.193 0.000 0.869 117 T HN 0.364 nan 8.240 nan 0.000 0.466 118 I N 1.730 122.144 120.570 -0.259 0.000 2.163 118 I HA -0.091 4.078 4.170 -0.002 0.000 0.240 118 I C 3.199 179.190 176.117 -0.210 0.000 1.081 118 I CA 1.331 62.462 61.300 -0.283 0.000 1.353 118 I CB -0.572 37.167 38.000 -0.436 0.000 1.054 118 I HN 0.342 nan 8.210 nan 0.000 0.407 119 A N 0.316 123.033 122.820 -0.172 0.000 1.898 119 A HA -0.198 4.120 4.320 -0.002 0.000 0.216 119 A C 2.447 179.976 177.584 -0.091 0.000 1.181 119 A CA 1.525 53.521 52.037 -0.069 0.000 0.620 119 A CB -0.499 18.516 19.000 0.024 0.000 0.819 119 A HN 0.321 nan 8.150 nan 0.000 0.442 120 R N -0.817 119.521 120.500 -0.269 0.000 2.066 120 R HA -0.052 4.287 4.340 -0.002 0.000 0.224 120 R C 0.127 176.208 176.300 -0.366 0.000 1.122 120 R CA 1.441 57.187 56.100 -0.590 0.000 0.974 120 R CB 0.053 29.807 30.300 -0.909 0.000 0.871 120 R HN 0.358 nan 8.270 nan 0.000 0.435 121 D N -0.269 119.970 120.400 -0.268 0.000 2.462 121 D HA 0.214 4.852 4.640 -0.002 0.000 0.221 121 D C 0.406 176.621 176.300 -0.142 0.000 1.173 121 D CA 0.664 54.550 54.000 -0.191 0.000 0.831 121 D CB 0.822 41.515 40.800 -0.178 0.000 1.001 121 D HN 0.456 nan 8.370 nan 0.000 0.499 125 F N 2.969 122.772 119.950 -0.245 0.000 2.602 125 F HA 0.074 4.599 4.527 -0.003 0.000 0.367 125 F C -1.336 174.319 175.800 -0.242 0.000 1.126 125 F CA -0.866 56.900 58.000 -0.390 0.000 1.321 125 F CB -0.282 38.480 39.000 -0.397 0.000 1.094 125 F HN 0.253 nan 8.300 nan 0.000 0.594 126 P HA -0.001 nan 4.420 nan 0.000 0.269 126 P C -0.307 177.001 177.300 0.013 0.000 1.209 126 P CA -0.282 62.824 63.100 0.010 0.000 0.776 126 P CB 0.801 32.530 31.700 0.049 0.000 0.876 127 S N 1.525 117.232 115.700 0.012 0.000 2.563 127 S HA 0.247 4.716 4.470 -0.002 0.000 0.284 127 S C 0.177 174.783 174.600 0.010 0.000 1.331 127 S CA -0.506 57.699 58.200 0.008 0.000 1.047 127 S CB -0.279 62.924 63.200 0.006 0.000 0.859 127 S HN 0.381 nan 8.310 nan 0.000 0.514 128 V N 1.446 121.361 119.914 0.002 0.000 2.960 128 V HA 0.593 4.712 4.120 -0.002 0.000 0.315 128 V C -0.336 175.759 176.094 0.002 0.000 1.087 128 V CA -1.163 61.139 62.300 0.004 0.000 0.982 128 V CB 1.728 33.546 31.823 -0.008 0.000 1.039 128 V HN 0.823 nan 8.190 nan 0.000 0.437 129 D N 2.178 122.581 120.400 0.006 0.000 2.344 129 D HA 0.188 4.827 4.640 -0.002 0.000 0.253 129 D C 1.496 177.794 176.300 -0.004 0.000 1.255 129 D CA 0.810 54.812 54.000 0.003 0.000 0.894 129 D CB 1.460 42.265 40.800 0.008 0.000 1.067 129 D HN 0.895 nan 8.370 nan 0.000 0.492 130 S N 3.563 119.259 115.700 -0.008 0.000 2.440 130 S HA -0.174 4.295 4.470 -0.002 0.000 0.238 130 S C 2.040 176.633 174.600 -0.013 0.000 1.010 130 S CA 0.499 58.692 58.200 -0.013 0.000 0.972 130 S CB -0.298 62.895 63.200 -0.012 0.000 0.774 130 S HN 0.603 nan 8.310 nan 0.000 0.501 131 L N 0.043 121.261 121.223 -0.008 0.000 2.156 131 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 131 L C 2.694 179.559 176.870 -0.009 0.000 1.095 131 L CA 1.244 56.080 54.840 -0.007 0.000 0.770 131 L CB -0.273 41.784 42.059 -0.003 0.000 0.914 131 L HN 0.307 nan 8.230 nan 0.000 0.439 132 K N -0.624 119.772 120.400 -0.008 0.000 2.313 132 K HA 0.200 4.519 4.320 -0.002 0.000 0.197 132 K C 1.287 177.874 176.600 -0.022 0.000 1.061 132 K CA 0.363 56.645 56.287 -0.009 0.000 0.980 132 K CB 0.592 33.095 32.500 0.005 0.000 0.888 132 K HN 0.168 nan 8.250 nan 0.000 0.502 133 L N 0.489 121.696 121.223 -0.025 0.000 3.184 133 L HA 0.196 4.534 4.340 -0.002 0.000 0.283 133 L C -0.124 176.716 176.870 -0.050 0.000 1.218 133 L CA -0.112 54.703 54.840 -0.043 0.000 1.028 133 L CB 0.232 42.274 42.059 -0.029 0.000 1.400 133 L HN 0.109 nan 8.230 nan 0.000 0.591 134 E N 0.600 120.777 120.200 -0.039 0.000 3.360 134 E HA -0.371 3.978 4.350 -0.002 0.000 0.397 134 E C 0.647 177.226 176.600 -0.036 0.000 1.549 134 E CA 2.045 58.423 56.400 -0.036 0.000 1.539 134 E CB -0.777 28.898 29.700 -0.042 0.000 1.621 134 E HN 0.350 nan 8.360 nan 0.000 0.465 138 G N 2.093 110.412 108.800 -0.800 0.000 2.184 138 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.264 138 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.264 138 G C 0.597 175.352 174.900 -0.241 0.000 0.975 138 G CA 1.118 45.524 45.100 -1.158 0.000 0.642 138 G HN 2.355 nan 8.290 nan 0.000 0.536 139 I N -1.363 119.131 120.570 -0.127 0.000 3.030 139 I HA 0.503 4.672 4.170 -0.002 0.000 0.270 139 I C 0.930 177.107 176.117 0.100 0.000 1.211 139 I CA 0.607 61.911 61.300 0.007 0.000 1.479 139 I CB 0.138 38.135 38.000 -0.004 0.000 1.105 139 I HN 0.475 nan 8.210 nan 0.000 0.447 140 V N -3.046 116.948 119.914 0.133 0.000 3.130 140 V HA 0.710 4.829 4.120 -0.002 0.000 0.310 140 V C -2.874 173.338 176.094 0.197 0.000 1.158 140 V CA -2.310 60.082 62.300 0.152 0.000 1.029 140 V CB 0.898 32.809 31.823 0.146 0.000 1.057 140 V HN -0.146 nan 8.190 nan 0.000 0.436 141 P HA 0.533 nan 4.420 nan 0.000 0.269 141 P C 0.089 177.516 177.300 0.211 0.000 1.217 141 P CA 0.757 63.931 63.100 0.124 0.000 0.783 141 P CB 0.576 32.325 31.700 0.083 0.000 0.898 142 G N -0.118 108.832 108.800 0.249 0.000 2.619 142 G HA2 0.365 4.324 3.960 -0.002 0.000 0.305 142 G HA3 0.365 4.324 3.960 -0.002 0.000 0.305 142 G C -1.404 173.601 174.900 0.175 0.000 1.330 142 G CA -0.777 44.442 45.100 0.199 0.000 0.789 142 G HN 0.450 nan 8.290 nan 0.000 0.487 143 K N 0.774 121.251 120.400 0.128 0.000 2.453 143 K HA 0.188 4.506 4.320 -0.002 0.000 0.280 143 K C -0.276 176.397 176.600 0.121 0.000 1.045 143 K CA 0.725 57.072 56.287 0.100 0.000 1.059 143 K CB 0.033 32.573 32.500 0.067 0.000 0.901 143 K HN 0.458 nan 8.250 nan 0.000 0.475 144 D N 1.749 122.212 120.400 0.105 0.000 2.911 144 D HA -0.276 4.363 4.640 -0.002 0.000 0.227 144 D C -1.250 175.159 176.300 0.182 0.000 1.164 144 D CA 1.248 55.309 54.000 0.102 0.000 0.782 144 D CB -1.204 39.636 40.800 0.067 0.000 1.094 144 D HN 0.511 nan 8.370 nan 0.000 0.425 145 Y N -0.069 120.253 120.300 0.037 0.000 2.396 145 Y HA 0.548 5.097 4.550 -0.001 0.000 0.332 145 Y C -1.546 174.382 175.900 0.046 0.000 1.034 145 Y CA -0.874 57.255 58.100 0.048 0.000 1.057 145 Y CB 1.152 39.665 38.460 0.090 0.000 1.220 145 Y HN -0.070 nan 8.280 nan 0.000 0.440 146 L N 8.286 129.117 121.223 -0.654 0.000 2.365 146 L HA 0.620 4.958 4.340 -0.002 0.000 0.273 146 L C -2.418 173.859 176.870 -0.988 0.000 1.000 146 L CA -2.267 52.196 54.840 -0.629 0.000 0.819 146 L CB 2.265 44.147 42.059 -0.295 0.000 1.284 146 L HN 0.510 nan 8.230 nan 0.000 0.418 147 P HA 0.039 nan 4.420 nan 0.000 0.269 147 P C -0.453 176.706 177.300 -0.236 0.000 1.215 147 P CA -0.199 62.660 63.100 -0.401 0.000 0.780 147 P CB 0.335 31.965 31.700 -0.116 0.000 0.898 148 T N 1.351 115.821 114.554 -0.139 0.000 2.946 148 T HA 0.120 4.469 4.350 -0.002 0.000 0.311 148 T C 0.250 174.899 174.700 -0.084 0.000 1.063 148 T CA 0.098 62.087 62.100 -0.185 0.000 1.139 148 T CB -0.046 68.540 68.868 -0.470 0.000 0.994 148 T HN 0.058 nan 8.240 nan 0.000 0.547 149 V N 3.816 123.690 119.914 -0.066 0.000 2.398 149 V HA 0.242 4.361 4.120 -0.002 0.000 0.286 149 V C 0.397 176.527 176.094 0.060 0.000 1.026 149 V CA -0.747 61.525 62.300 -0.046 0.000 0.868 149 V CB 1.525 33.221 31.823 -0.212 0.000 0.982 149 V HN 0.836 nan 8.190 nan 0.000 0.443 150 E N 4.544 124.821 120.200 0.128 0.000 2.259 150 E HA 0.385 4.734 4.350 -0.002 0.000 0.281 150 E C -0.516 176.164 176.600 0.133 0.000 1.037 150 E CA -0.247 56.264 56.400 0.185 0.000 0.854 150 E CB 1.220 31.027 29.700 0.178 0.000 1.051 150 E HN 0.490 nan 8.360 nan 0.000 0.409 157 P HA 0.480 nan 4.420 nan 0.000 0.282 157 P C -0.557 176.778 177.300 0.058 0.000 1.287 157 P CA -0.768 62.415 63.100 0.138 0.000 0.792 157 P CB 0.405 32.275 31.700 0.283 0.000 1.163 158 F N -0.060 119.977 119.950 0.145 0.000 2.541 158 F HA 0.341 4.867 4.527 -0.002 0.000 0.347 158 F C 1.791 177.564 175.800 -0.046 0.000 1.242 158 F CA 1.002 59.014 58.000 0.019 0.000 1.123 158 F CB -1.232 37.719 39.000 -0.081 0.000 1.354 158 F HN 0.607 nan 8.300 nan 0.000 0.621 159 G N 3.628 112.526 108.800 0.163 0.000 2.221 159 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.265 159 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.265 159 G C 0.283 175.340 174.900 0.262 0.000 1.041 159 G CA -0.173 45.055 45.100 0.213 0.000 0.807 159 G HN 0.669 nan 8.290 nan 0.000 0.502 160 I N -0.162 120.530 120.570 0.203 0.000 2.752 160 I HA 0.380 4.549 4.170 -0.002 0.000 0.287 160 I C 1.723 177.934 176.117 0.157 0.000 1.188 160 I CA 1.968 63.367 61.300 0.164 0.000 1.427 160 I CB 0.563 38.686 38.000 0.206 0.000 1.365 160 I HN 1.218 nan 8.210 nan 0.000 0.585 161 G N 5.002 113.868 108.800 0.110 0.000 5.045 161 G HA2 -0.444 3.514 3.960 -0.002 0.000 0.229 161 G HA3 -0.444 3.514 3.960 -0.002 0.000 0.229 161 G C 0.992 175.909 174.900 0.029 0.000 1.440 161 G CA 0.832 45.978 45.100 0.076 0.000 0.936 161 G HN 0.843 nan 8.290 nan 0.000 0.690 162 H N 0.319 119.346 119.070 -0.071 0.000 2.387 162 H HA 0.103 4.658 4.556 -0.002 0.000 0.299 162 H C 2.005 177.083 175.328 -0.416 0.000 1.090 162 H CA 2.310 58.198 56.048 -0.267 0.000 1.332 162 H CB -0.072 29.460 29.762 -0.384 0.000 1.386 162 H HN 0.584 nan 8.280 nan 0.000 0.516 163 Y N -1.127 119.188 120.300 0.024 0.000 2.584 163 Y HA 0.304 4.852 4.550 -0.002 0.000 0.254 163 Y C 1.108 176.894 175.900 -0.191 0.000 1.177 163 Y CA -0.202 57.852 58.100 -0.077 0.000 1.216 163 Y CB 0.762 39.165 38.460 -0.095 0.000 1.172 163 Y HN 0.026 nan 8.280 nan 0.000 0.529 164 S N 1.063 116.745 115.700 -0.030 0.000 2.767 164 S HA -0.004 4.465 4.470 -0.002 0.000 0.253 164 S C 0.306 175.006 174.600 0.166 0.000 1.082 164 S CA -0.268 57.926 58.200 -0.010 0.000 1.148 164 S CB -0.810 62.440 63.200 0.083 0.000 0.808 164 S HN 0.310 nan 8.310 nan 0.000 0.466 165 N N 2.754 121.533 118.700 0.132 0.000 2.431 165 N HA 0.097 4.836 4.740 -0.002 0.000 0.265 165 N C 0.340 175.990 175.510 0.233 0.000 1.184 165 N CA 0.134 53.262 53.050 0.131 0.000 0.943 165 N CB 0.306 38.828 38.487 0.058 0.000 1.080 165 N HN 0.153 nan 8.380 nan 0.000 0.477 166 N N 2.081 120.875 118.700 0.156 0.000 2.336 166 N HA -0.064 4.675 4.740 -0.002 0.000 0.189 166 N C 0.097 175.625 175.510 0.029 0.000 1.113 166 N CA -0.001 53.102 53.050 0.089 0.000 0.858 166 N CB -0.114 38.396 38.487 0.039 0.000 0.970 166 N HN 0.617 nan 8.380 nan 0.000 0.471 167 N N 1.930 120.651 118.700 0.035 0.000 2.407 167 N HA -0.116 4.623 4.740 -0.002 0.000 0.250 167 N C 0.672 176.188 175.510 0.010 0.000 1.236 167 N CA 0.203 53.260 53.050 0.012 0.000 0.879 167 N CB 0.996 39.489 38.487 0.010 0.000 1.088 167 N HN -0.029 nan 8.380 nan 0.000 0.450 168 D N 2.055 122.451 120.400 -0.006 0.000 2.203 168 D HA -0.186 4.453 4.640 -0.002 0.000 0.199 168 D C 1.672 177.971 176.300 -0.001 0.000 0.997 168 D CA 1.115 55.107 54.000 -0.013 0.000 0.863 168 D CB -0.075 40.715 40.800 -0.018 0.000 0.928 168 D HN 0.586 nan 8.370 nan 0.000 0.458 169 S N -0.883 114.821 115.700 0.006 0.000 2.427 169 S HA -0.260 4.208 4.470 -0.002 0.000 0.231 169 S C 2.256 176.869 174.600 0.021 0.000 1.045 169 S CA 3.022 61.228 58.200 0.010 0.000 1.154 169 S CB -0.804 62.402 63.200 0.010 0.000 1.093 169 S HN 0.365 nan 8.310 nan 0.000 0.422 170 L N 1.703 122.950 121.223 0.039 0.000 2.446 170 L HA 0.302 4.641 4.340 -0.002 0.000 0.219 170 L C 2.588 179.512 176.870 0.091 0.000 1.116 170 L CA 1.708 56.583 54.840 0.059 0.000 0.844 170 L CB -1.965 40.136 42.059 0.070 0.000 0.970 170 L HN 0.765 nan 8.230 nan 0.000 0.457 171 S N 0.199 115.953 115.700 0.090 0.000 2.338 171 S HA -0.280 4.189 4.470 -0.002 0.000 0.218 171 S C 2.402 177.017 174.600 0.026 0.000 1.032 171 S CA 1.880 60.142 58.200 0.103 0.000 0.999 171 S CB -1.266 61.947 63.200 0.022 0.000 0.905 171 S HN 1.249 nan 8.310 nan 0.000 0.439 172 S N 2.450 118.140 115.700 -0.017 0.000 2.407 172 S HA -0.183 4.285 4.470 -0.002 0.000 0.235 172 S C 1.773 176.356 174.600 -0.028 0.000 1.036 172 S CA 1.405 59.578 58.200 -0.044 0.000 1.013 172 S CB -0.666 62.511 63.200 -0.039 0.000 0.820 172 S HN 0.653 nan 8.310 nan 0.000 0.476 173 K N 0.597 120.999 120.400 0.003 0.000 2.155 173 K HA 0.115 4.433 4.320 -0.002 0.000 0.203 173 K C 2.588 179.198 176.600 0.017 0.000 1.052 173 K CA 0.959 57.248 56.287 0.003 0.000 0.948 173 K CB -0.057 32.448 32.500 0.007 0.000 0.728 173 K HN 0.399 nan 8.250 nan 0.000 0.448 174 R N -0.011 120.533 120.500 0.074 0.000 2.142 174 R HA 0.111 4.450 4.340 -0.002 0.000 0.204 174 R C 0.870 177.293 176.300 0.204 0.000 1.059 174 R CA -0.093 56.094 56.100 0.144 0.000 1.055 174 R CB 0.275 30.710 30.300 0.226 0.000 0.976 174 R HN -0.077 nan 8.270 nan 0.000 0.483 175 R N 2.706 123.286 120.500 0.133 0.000 2.296 175 R HA 0.154 4.493 4.340 -0.002 0.000 0.323 175 R C -2.384 173.718 176.300 -0.330 0.000 1.067 175 R CA -1.726 54.214 56.100 -0.266 0.000 0.946 175 R CB 0.610 30.500 30.300 -0.685 0.000 0.991 175 R HN -0.101 nan 8.270 nan 0.000 0.448 176 P HA -0.089 nan 4.420 nan 0.000 0.270 176 P C 0.850 177.793 177.300 -0.594 0.000 1.223 176 P CA -0.249 62.497 63.100 -0.589 0.000 0.785 176 P CB 0.671 31.713 31.700 -1.098 0.000 0.923 177 V N -0.167 119.483 119.914 -0.440 0.000 2.594 177 V HA -0.248 3.871 4.120 -0.002 0.000 0.253 177 V C 1.429 177.415 176.094 -0.180 0.000 1.069 177 V CA 1.616 63.772 62.300 -0.239 0.000 1.082 177 V CB -2.099 29.664 31.823 -0.100 0.000 0.680 177 V HN 0.585 nan 8.190 nan 0.000 0.469 178 Y N -0.586 119.664 120.300 -0.082 0.000 2.490 178 Y HA 0.568 5.117 4.550 -0.002 0.000 0.281 178 Y C 0.984 176.822 175.900 -0.104 0.000 1.174 178 Y CA -1.085 56.971 58.100 -0.073 0.000 1.295 178 Y CB -0.345 38.090 38.460 -0.042 0.000 1.062 178 Y HN 0.150 nan 8.280 nan 0.000 0.522 179 I N 4.498 124.902 120.570 -0.277 0.000 2.337 179 I HA 0.222 4.391 4.170 -0.002 0.000 0.285 179 I C -1.832 174.081 176.117 -0.340 0.000 1.041 179 I CA -2.853 58.276 61.300 -0.285 0.000 1.199 179 I CB 1.258 38.988 38.000 -0.450 0.000 1.370 179 I HN -0.018 nan 8.210 nan 0.000 0.470 180 P HA -0.073 nan 4.420 nan 0.000 0.221 180 P C -0.020 177.122 177.300 -0.264 0.000 1.150 180 P CA 1.151 64.124 63.100 -0.210 0.000 0.800 180 P CB 0.473 32.096 31.700 -0.129 0.000 0.787 181 K N -2.367 117.854 120.400 -0.298 0.000 2.568 181 K HA 0.299 4.618 4.320 -0.002 0.000 0.273 181 K C -1.639 174.811 176.600 -0.249 0.000 0.951 181 K CA -0.954 55.157 56.287 -0.293 0.000 0.854 181 K CB 0.381 32.801 32.500 -0.133 0.000 1.424 181 K HN -0.198 nan 8.250 nan 0.000 0.427 182 W N 2.088 123.351 121.300 -0.062 0.000 2.272 182 W HA 0.220 4.879 4.660 -0.002 0.000 0.318 182 W C 0.417 176.899 176.519 -0.062 0.000 1.255 182 W CA -0.620 56.691 57.345 -0.056 0.000 1.200 182 W CB 0.846 30.302 29.460 -0.006 0.000 1.170 182 W HN 0.321 nan 8.180 nan 0.000 0.549 183 E N 0.657 120.964 120.200 0.179 0.000 2.373 183 E HA 0.005 4.354 4.350 -0.002 0.000 0.263 183 E C 1.025 177.725 176.600 0.167 0.000 1.073 183 E CA 0.183 56.642 56.400 0.099 0.000 0.894 183 E CB 1.496 31.199 29.700 0.005 0.000 1.008 183 E HN 0.502 nan 8.360 nan 0.000 0.420 184 S N 1.078 116.854 115.700 0.127 0.000 2.524 184 S HA -0.019 4.450 4.470 -0.002 0.000 0.216 184 S C 0.524 175.184 174.600 0.100 0.000 0.987 184 S CA 0.074 58.337 58.200 0.105 0.000 0.909 184 S CB -0.108 63.133 63.200 0.068 0.000 0.781 184 S HN 0.566 nan 8.310 nan 0.000 0.521 185 N N -0.670 118.101 118.700 0.117 0.000 3.179 185 N HA 0.498 5.237 4.740 -0.002 0.000 0.250 185 N C -2.032 173.508 175.510 0.051 0.000 1.507 185 N CA -0.836 52.253 53.050 0.065 0.000 0.883 185 N CB 1.410 39.898 38.487 0.000 0.000 1.435 185 N HN 0.045 nan 8.380 nan 0.000 0.532 186 V N -0.718 119.089 119.914 -0.179 0.000 2.709 186 V HA 0.799 4.918 4.120 -0.002 0.000 0.308 186 V C -1.176 174.462 176.094 -0.760 0.000 1.062 186 V CA -0.107 61.904 62.300 -0.482 0.000 0.901 186 V CB 1.841 33.261 31.823 -0.670 0.000 1.003 186 V HN 0.919 nan 8.190 nan 0.000 0.425 187 T N 6.248 120.362 114.554 -0.733 0.000 2.861 187 T HA 0.635 4.984 4.350 -0.002 0.000 0.287 187 T C -1.442 172.912 174.700 -0.578 0.000 1.003 187 T CA -0.300 61.457 62.100 -0.572 0.000 0.977 187 T CB 1.105 69.838 68.868 -0.225 0.000 0.996 187 T HN 0.655 nan 8.240 nan 0.000 0.448 188 W N 1.850 123.109 121.300 -0.067 0.000 2.844 188 W HA 0.619 5.278 4.660 -0.001 0.000 0.340 188 W C -0.275 176.232 176.519 -0.021 0.000 1.093 188 W CA -0.764 56.557 57.345 -0.041 0.000 1.212 188 W CB 1.874 31.301 29.460 -0.056 0.000 1.422 188 W HN 0.546 nan 8.180 nan 0.000 0.515 189 Q N 1.663 121.602 119.800 0.231 0.000 2.331 189 Q HA 0.422 4.761 4.340 -0.002 0.000 0.272 189 Q C -1.150 174.924 176.000 0.124 0.000 1.062 189 Q CA -0.264 55.623 55.803 0.140 0.000 0.806 189 Q CB 2.834 31.630 28.738 0.095 0.000 1.312 189 Q HN 0.540 nan 8.270 nan 0.000 0.431 190 Q N 1.570 121.429 119.800 0.098 0.000 2.377 190 Q HA 0.222 4.561 4.340 -0.002 0.000 0.279 190 Q C -1.799 174.239 176.000 0.064 0.000 1.049 190 Q CA -0.924 54.928 55.803 0.081 0.000 0.825 190 Q CB 2.092 30.880 28.738 0.083 0.000 1.401 190 Q HN 0.656 nan 8.270 nan 0.000 0.404 191 D N 2.237 122.671 120.400 0.057 0.000 2.317 191 D HA 0.180 4.819 4.640 -0.002 0.000 0.252 191 D C 0.173 176.504 176.300 0.052 0.000 1.174 191 D CA -0.120 53.907 54.000 0.045 0.000 0.866 191 D CB 0.565 41.388 40.800 0.039 0.000 1.127 191 D HN 0.578 nan 8.370 nan 0.000 0.467 192 I N 0.565 121.162 120.570 0.045 0.000 3.762 192 I HA 0.183 4.352 4.170 -0.002 0.000 0.333 192 I C 1.001 177.145 176.117 0.044 0.000 1.566 192 I CA -0.599 60.729 61.300 0.046 0.000 1.129 192 I CB 0.338 38.358 38.000 0.034 0.000 1.218 192 I HN 0.040 nan 8.210 nan 0.000 0.456 193 T N 0.828 115.405 114.554 0.039 0.000 2.737 193 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 193 T C 1.324 176.058 174.700 0.055 0.000 1.040 193 T CA 2.137 64.257 62.100 0.033 0.000 1.142 193 T CB -0.287 68.580 68.868 -0.001 0.000 0.861 193 T HN 0.469 nan 8.240 nan 0.000 0.456 194 D N 1.080 121.512 120.400 0.053 0.000 2.219 194 D HA 0.018 4.656 4.640 -0.002 0.000 0.205 194 D C 1.704 178.009 176.300 0.008 0.000 0.970 194 D CA 0.609 54.641 54.000 0.052 0.000 0.851 194 D CB -0.241 40.612 40.800 0.089 0.000 0.943 194 D HN 0.367 nan 8.370 nan 0.000 0.488 195 L N 0.180 121.390 121.223 -0.021 0.000 2.627 195 L HA -0.014 4.325 4.340 -0.002 0.000 0.233 195 L C 1.862 178.686 176.870 -0.076 0.000 1.144 195 L CA -0.130 54.638 54.840 -0.120 0.000 0.892 195 L CB -0.376 41.589 42.059 -0.157 0.000 1.039 195 L HN -0.013 nan 8.230 nan 0.000 0.442 196 Y N 2.470 122.714 120.300 -0.093 0.000 2.193 196 Y HA -0.199 4.350 4.550 -0.002 0.000 0.285 196 Y C -0.527 175.327 175.900 -0.077 0.000 1.166 196 Y CA 1.702 59.760 58.100 -0.070 0.000 1.181 196 Y CB -1.184 37.246 38.460 -0.051 0.000 0.976 196 Y HN 0.187 nan 8.280 nan 0.000 0.520 197 P HA -0.183 nan 4.420 nan 0.000 0.218 197 P C 1.462 178.584 177.300 -0.297 0.000 1.148 197 P CA 1.742 64.703 63.100 -0.232 0.000 0.822 197 P CB -0.143 31.455 31.700 -0.170 0.000 0.784 198 L N -2.074 118.981 121.223 -0.279 0.000 2.492 198 L HA 0.014 4.352 4.340 -0.002 0.000 0.223 198 L C 1.994 178.723 176.870 -0.236 0.000 1.132 198 L CA 0.647 55.342 54.840 -0.242 0.000 0.850 198 L CB -0.459 41.462 42.059 -0.230 0.000 0.966 198 L HN 0.007 nan 8.230 nan 0.000 0.454 199 L N -1.046 119.989 121.223 -0.313 0.000 2.463 199 L HA 0.089 4.427 4.340 -0.002 0.000 0.219 199 L C 1.198 177.855 176.870 -0.355 0.000 1.088 199 L CA -0.040 54.627 54.840 -0.288 0.000 0.849 199 L CB 0.014 41.935 42.059 -0.230 0.000 1.012 199 L HN 0.171 nan 8.230 nan 0.000 0.468 200 E N 0.721 120.589 120.200 -0.553 0.000 2.502 200 E HA 0.176 4.525 4.350 -0.002 0.000 0.261 200 E C 1.021 177.486 176.600 -0.224 0.000 0.974 200 E CA 0.831 56.953 56.400 -0.463 0.000 0.936 200 E CB 0.432 29.849 29.700 -0.472 0.000 0.926 200 E HN 0.273 nan 8.360 nan 0.000 0.459 201 G N 4.390 113.102 108.800 -0.146 0.000 2.557 201 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.292 201 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.292 201 G C -0.430 174.393 174.900 -0.129 0.000 1.162 201 G CA 0.377 45.411 45.100 -0.111 0.000 0.964 201 G HN 0.654 nan 8.290 nan 0.000 0.541 202 E N 1.223 121.345 120.200 -0.130 0.000 2.179 202 E HA 0.619 4.968 4.350 -0.002 0.000 0.275 202 E C 0.084 176.569 176.600 -0.192 0.000 0.945 202 E CA -0.003 56.294 56.400 -0.173 0.000 0.792 202 E CB 1.730 31.340 29.700 -0.150 0.000 1.125 202 E HN 1.066 nan 8.360 nan 0.000 0.397 203 A N 2.911 125.568 122.820 -0.271 0.000 2.539 203 A HA 0.558 4.876 4.320 -0.002 0.000 0.296 203 A C -1.884 175.496 177.584 -0.339 0.000 1.073 203 A CA -0.639 51.270 52.037 -0.214 0.000 0.700 203 A CB 0.870 19.770 19.000 -0.165 0.000 1.296 203 A HN 0.575 nan 8.150 nan 0.000 0.405 204 Y N 0.903 121.164 120.300 -0.065 0.000 2.369 204 Y HA 0.496 5.045 4.550 -0.001 0.000 0.337 204 Y C 0.127 175.991 175.900 -0.059 0.000 0.961 204 Y CA -0.325 57.746 58.100 -0.048 0.000 1.186 204 Y CB 1.782 40.223 38.460 -0.033 0.000 1.139 204 Y HN 0.417 nan 8.280 nan 0.000 0.494 205 V N 3.163 123.069 119.914 -0.013 0.000 2.547 205 V HA 0.908 5.027 4.120 -0.002 0.000 0.299 205 V C 0.299 176.295 176.094 -0.163 0.000 1.040 205 V CA -0.496 61.727 62.300 -0.127 0.000 0.913 205 V CB 1.608 33.328 31.823 -0.172 0.000 0.992 205 V HN 0.899 nan 8.190 nan 0.000 0.449 206 G N 3.248 111.694 108.800 -0.590 0.000 2.708 206 G HA2 0.788 4.747 3.960 -0.002 0.000 0.289 206 G HA3 0.788 4.747 3.960 -0.002 0.000 0.289 206 G C -1.726 172.706 174.900 -0.780 0.000 1.416 206 G CA -0.578 44.122 45.100 -0.666 0.000 0.829 206 G HN 0.546 nan 8.290 nan 0.000 0.480 207 I N 0.368 120.752 120.570 -0.311 0.000 2.533 207 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 207 I C -1.647 174.631 176.117 0.267 0.000 1.056 207 I CA -0.815 60.484 61.300 -0.000 0.000 1.057 207 I CB 2.492 40.458 38.000 -0.056 0.000 1.240 207 I HN 0.566 nan 8.210 nan 0.000 0.423 208 Y N 7.785 128.256 120.300 0.285 0.000 2.364 208 Y HA 0.725 5.274 4.550 -0.002 0.000 0.340 208 Y C -1.269 174.575 175.900 -0.093 0.000 0.975 208 Y CA -0.863 57.328 58.100 0.152 0.000 1.089 208 Y CB 1.206 39.818 38.460 0.252 0.000 1.192 208 Y HN 0.341 nan 8.280 nan 0.000 0.454 209 I N 5.341 125.536 120.570 -0.625 0.000 2.499 209 I HA 0.181 4.349 4.170 -0.002 0.000 0.288 209 I C -0.776 174.754 176.117 -0.978 0.000 1.048 209 I CA -0.923 59.913 61.300 -0.773 0.000 1.062 209 I CB 1.924 39.681 38.000 -0.405 0.000 1.238 209 I HN 0.556 nan 8.210 nan 0.000 0.426 210 D N 4.254 124.037 120.400 -1.029 0.000 2.745 210 D HA -0.001 4.638 4.640 -0.002 0.000 0.229 210 D C 0.077 176.032 176.300 -0.576 0.000 1.088 210 D CA 0.429 53.947 54.000 -0.803 0.000 1.054 210 D CB 0.072 40.570 40.800 -0.503 0.000 1.132 210 D HN 0.400 nan 8.370 nan 0.000 0.464 211 T N 0.489 114.732 114.554 -0.518 0.000 2.837 211 T HA 0.349 4.698 4.350 -0.002 0.000 0.285 211 T C 0.163 174.608 174.700 -0.425 0.000 0.984 211 T CA -0.575 61.396 62.100 -0.216 0.000 1.049 211 T CB 0.528 69.493 68.868 0.162 0.000 0.947 211 T HN 0.356 nan 8.240 nan 0.000 0.472 212 W N 3.020 124.365 121.300 0.074 0.000 2.818 212 W HA 0.245 4.904 4.660 -0.002 0.000 0.403 212 W C 0.784 177.443 176.519 0.233 0.000 0.991 212 W CA -0.823 56.514 57.345 -0.014 0.000 1.925 212 W CB 0.480 29.834 29.460 -0.177 0.000 1.166 212 W HN 0.706 nan 8.180 nan 0.000 0.605 213 T N -3.549 111.245 114.554 0.400 0.000 2.888 213 T HA 0.287 4.636 4.350 -0.002 0.000 0.284 213 T C 0.961 175.816 174.700 0.258 0.000 1.017 213 T CA -0.376 61.912 62.100 0.313 0.000 1.022 213 T CB 2.092 71.077 68.868 0.195 0.000 1.013 213 T HN -0.153 nan 8.240 nan 0.000 0.465 214 S N 0.694 116.506 115.700 0.186 0.000 2.402 214 S HA -0.103 4.366 4.470 -0.002 0.000 0.229 214 S C 1.559 176.192 174.600 0.056 0.000 1.021 214 S CA 1.466 59.726 58.200 0.099 0.000 0.974 214 S CB -0.562 62.667 63.200 0.049 0.000 0.800 214 S HN 0.801 nan 8.310 nan 0.000 0.484 215 E N 0.791 121.004 120.200 0.022 0.000 2.015 215 E HA 0.249 4.598 4.350 -0.002 0.000 0.191 215 E C 1.639 178.196 176.600 -0.072 0.000 0.991 215 E CA 0.812 57.182 56.400 -0.049 0.000 0.802 215 E CB -0.878 28.746 29.700 -0.127 0.000 0.759 215 E HN 0.564 nan 8.360 nan 0.000 0.447 216 G N -0.665 108.066 108.800 -0.115 0.000 2.547 216 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.271 216 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.271 216 G C -0.591 174.027 174.900 -0.471 0.000 1.209 216 G CA 0.341 45.340 45.100 -0.168 0.000 0.959 216 G HN 0.197 nan 8.290 nan 0.000 0.563 217 Y N -1.203 119.129 120.300 0.053 0.000 2.581 217 Y HA 0.732 5.281 4.550 -0.002 0.000 0.345 217 Y C 0.414 176.338 175.900 0.040 0.000 1.036 217 Y CA -0.962 57.169 58.100 0.052 0.000 1.042 217 Y CB 1.881 40.378 38.460 0.062 0.000 1.289 217 Y HN 0.546 nan 8.280 nan 0.000 0.471 218 L N 3.239 124.578 121.223 0.192 0.000 2.322 218 L HA 0.821 5.160 4.340 -0.002 0.000 0.281 218 L C -0.917 176.006 176.870 0.087 0.000 1.014 218 L CA -1.119 53.789 54.840 0.112 0.000 0.815 218 L CB 1.629 43.736 42.059 0.080 0.000 1.247 218 L HN 0.495 nan 8.230 nan 0.000 0.421 219 V N 0.075 120.017 119.914 0.046 0.000 2.925 219 V HA 0.672 4.791 4.120 -0.002 0.000 0.311 219 V C -1.011 175.103 176.094 0.033 0.000 1.104 219 V CA -0.594 61.711 62.300 0.008 0.000 0.954 219 V CB 2.162 33.964 31.823 -0.034 0.000 1.022 219 V HN 0.719 nan 8.190 nan 0.000 0.427 220 N N 1.661 120.381 118.700 0.033 0.000 2.335 220 N HA 0.944 5.683 4.740 -0.002 0.000 0.304 220 N C -0.754 174.811 175.510 0.091 0.000 1.135 220 N CA 0.093 53.190 53.050 0.078 0.000 0.817 220 N CB 2.113 40.626 38.487 0.044 0.000 1.294 220 N HN 1.349 nan 8.380 nan 0.000 0.497 221 A N 0.915 123.815 122.820 0.133 0.000 2.465 221 A HA 0.511 4.830 4.320 -0.002 0.000 0.292 221 A C -1.868 175.714 177.584 -0.004 0.000 1.041 221 A CA -0.780 51.315 52.037 0.096 0.000 0.718 221 A CB 0.976 20.106 19.000 0.217 0.000 1.266 221 A HN 0.531 nan 8.150 nan 0.000 0.403 222 D N 1.670 122.051 120.400 -0.031 0.000 2.481 222 D HA 0.565 5.204 4.640 -0.002 0.000 0.244 222 D C -0.811 175.425 176.300 -0.107 0.000 1.057 222 D CA -0.024 53.906 54.000 -0.117 0.000 0.848 222 D CB 2.225 42.989 40.800 -0.060 0.000 1.388 222 D HN 0.452 nan 8.370 nan 0.000 0.475 223 I N 1.751 122.219 120.570 -0.170 0.000 2.389 223 I HA 0.195 4.364 4.170 -0.002 0.000 0.288 223 I C -0.481 175.580 176.117 -0.094 0.000 0.999 223 I CA -0.586 60.653 61.300 -0.101 0.000 1.129 223 I CB 1.640 39.581 38.000 -0.098 0.000 1.288 223 I HN 0.028 nan 8.210 nan 0.000 0.444 224 D N 6.223 126.611 120.400 -0.021 0.000 2.350 224 D HA 0.478 5.116 4.640 -0.002 0.000 0.245 224 D C -0.879 175.435 176.300 0.022 0.000 1.036 224 D CA -0.279 53.737 54.000 0.027 0.000 0.848 224 D CB 3.343 44.191 40.800 0.081 0.000 1.307 224 D HN 0.063 nan 8.370 nan 0.000 0.469 225 V N 1.679 121.611 119.914 0.030 0.000 2.444 225 V HA 0.217 4.336 4.120 -0.002 0.000 0.294 225 V C 0.079 176.142 176.094 -0.052 0.000 1.022 225 V CA -0.823 61.464 62.300 -0.021 0.000 0.850 225 V CB 1.751 33.581 31.823 0.012 0.000 0.992 225 V HN 0.213 nan 8.190 nan 0.000 0.426 226 K N 2.963 123.303 120.400 -0.099 0.000 2.263 226 K HA 0.405 4.724 4.320 -0.002 0.000 0.272 226 K C -0.195 176.298 176.600 -0.179 0.000 1.033 226 K CA -0.613 55.617 56.287 -0.095 0.000 0.884 226 K CB 1.715 34.177 32.500 -0.063 0.000 1.107 226 K HN 0.901 nan 8.250 nan 0.000 0.460 227 E N 1.645 121.752 120.200 -0.156 0.000 2.227 227 E HA 0.172 4.521 4.350 -0.002 0.000 0.282 227 E C -0.251 176.288 176.600 -0.102 0.000 1.015 227 E CA -0.190 56.097 56.400 -0.189 0.000 0.823 227 E CB 1.152 30.804 29.700 -0.081 0.000 1.081 227 E HN 0.547 nan 8.360 nan 0.000 0.396 228 S N 3.298 118.932 115.700 -0.110 0.000 2.549 228 S HA 0.029 4.498 4.470 -0.002 0.000 0.286 228 S C 0.860 175.439 174.600 -0.035 0.000 1.314 228 S CA -0.315 57.845 58.200 -0.067 0.000 1.062 228 S CB 0.435 63.594 63.200 -0.068 0.000 0.865 228 S HN 0.485 nan 8.310 nan 0.000 0.498 229 R N 3.282 123.768 120.500 -0.024 0.000 2.325 229 R HA 0.220 4.559 4.340 -0.002 0.000 0.214 229 R C -0.355 175.940 176.300 -0.007 0.000 0.961 229 R CA 0.175 56.269 56.100 -0.010 0.000 1.086 229 R CB -0.778 29.517 30.300 -0.008 0.000 1.037 229 R HN 0.554 nan 8.270 nan 0.000 0.493 230 L N -0.113 121.103 121.223 -0.011 0.000 2.307 230 L HA 0.365 4.704 4.340 -0.002 0.000 0.284 230 L C 1.190 178.057 176.870 -0.003 0.000 1.023 230 L CA -0.553 54.283 54.840 -0.007 0.000 0.810 230 L CB 1.788 43.840 42.059 -0.011 0.000 1.231 230 L HN -0.080 nan 8.230 nan 0.000 0.423 231 A N 1.605 124.425 122.820 0.001 0.000 2.239 231 A HA -0.064 4.255 4.320 -0.002 0.000 0.209 231 A C 1.668 179.254 177.584 0.004 0.000 1.171 231 A CA 1.009 53.049 52.037 0.005 0.000 0.768 231 A CB -0.700 18.304 19.000 0.006 0.000 0.790 231 A HN 0.968 nan 8.150 nan 0.000 0.478 232 C N -2.909 116.391 119.300 0.001 0.000 3.188 232 C HA 0.290 4.748 4.460 -0.002 0.000 0.315 232 C C 0.632 175.621 174.990 -0.002 0.000 1.285 232 C CA -0.333 58.685 59.018 0.001 0.000 1.729 232 C CB -0.783 26.958 27.740 0.001 0.000 2.257 232 C HN 0.436 nan 8.230 nan 0.000 0.645 233 D N 2.535 122.930 120.400 -0.008 0.000 2.455 233 D HA 0.227 4.866 4.640 -0.002 0.000 0.234 233 D C 0.049 176.337 176.300 -0.019 0.000 1.224 233 D CA 0.652 54.642 54.000 -0.016 0.000 0.999 233 D CB 0.653 41.437 40.800 -0.026 0.000 1.072 233 D HN 0.306 nan 8.370 nan 0.000 0.514 234 V N 4.963 124.871 119.914 -0.011 0.000 2.583 234 V HA 0.186 4.305 4.120 -0.002 0.000 0.287 234 V C 0.148 176.232 176.094 -0.017 0.000 1.051 234 V CA -0.846 61.451 62.300 -0.006 0.000 1.010 234 V CB 1.202 33.029 31.823 0.007 0.000 0.988 234 V HN 0.453 nan 8.190 nan 0.000 0.478 235 L N 10.695 131.906 121.223 -0.021 0.000 2.584 235 L HA 0.345 4.684 4.340 -0.002 0.000 0.272 235 L C -1.883 174.987 176.870 -0.001 0.000 1.195 235 L CA -0.374 54.441 54.840 -0.041 0.000 0.920 235 L CB 0.234 42.272 42.059 -0.035 0.000 1.173 235 L HN 0.582 nan 8.230 nan 0.000 0.489 236 P HA 0.072 nan 4.420 nan 0.000 0.274 236 P C -1.159 176.178 177.300 0.062 0.000 1.231 236 P CA -0.420 62.699 63.100 0.033 0.000 0.790 236 P CB 0.491 32.210 31.700 0.032 0.000 0.951 237 K N 2.728 123.176 120.400 0.080 0.000 2.228 237 K HA 0.211 4.530 4.320 -0.002 0.000 0.284 237 K C 0.655 177.327 176.600 0.120 0.000 1.088 237 K CA -0.153 56.194 56.287 0.101 0.000 0.941 237 K CB -0.687 31.873 32.500 0.101 0.000 1.158 237 K HN 0.446 nan 8.250 nan 0.000 0.438 238 R N 0.870 121.435 120.500 0.107 0.000 2.674 238 R HA 0.509 4.848 4.340 -0.002 0.000 0.266 238 R C -0.334 175.982 176.300 0.027 0.000 1.016 238 R CA -0.857 55.290 56.100 0.079 0.000 1.062 238 R CB 1.067 31.405 30.300 0.064 0.000 1.142 238 R HN 0.688 nan 8.270 nan 0.000 0.517 239 H N -0.243 118.673 119.070 -0.257 0.000 2.894 239 H HA 0.461 5.016 4.556 -0.002 0.000 0.367 239 H C -1.666 173.307 175.328 -0.592 0.000 1.144 239 H CA -0.624 55.130 56.048 -0.491 0.000 1.180 239 H CB 1.556 30.808 29.762 -0.850 0.000 1.758 239 H HN 0.204 nan 8.280 nan 0.000 0.541 240 V N 3.857 123.118 119.914 -1.089 0.000 2.540 240 V HA 0.297 4.416 4.120 -0.002 0.000 0.302 240 V C -0.556 174.987 176.094 -0.918 0.000 1.035 240 V CA -0.776 61.056 62.300 -0.779 0.000 0.873 240 V CB 1.517 33.012 31.823 -0.546 0.000 0.992 240 V HN 0.791 nan 8.190 nan 0.000 0.428 241 E N 6.408 126.296 120.200 -0.519 0.000 2.149 241 E HA 0.495 4.844 4.350 -0.002 0.000 0.255 241 E C -2.869 173.631 176.600 -0.167 0.000 0.888 241 E CA -2.223 54.015 56.400 -0.270 0.000 0.742 241 E CB 1.911 31.559 29.700 -0.086 0.000 1.164 241 E HN 0.366 nan 8.360 nan 0.000 0.422 242 P HA 0.162 nan 4.420 nan 0.000 0.276 242 P C -0.685 176.558 177.300 -0.094 0.000 1.243 242 P CA 0.014 63.047 63.100 -0.112 0.000 0.768 242 P CB 0.661 32.263 31.700 -0.162 0.000 0.856 246 T N -0.991 113.631 114.554 0.113 0.000 3.107 246 T HA 0.164 4.513 4.350 -0.002 0.000 0.249 246 T C 0.724 175.444 174.700 0.033 0.000 1.096 246 T CA 0.090 62.257 62.100 0.111 0.000 1.012 246 T CB -0.092 68.923 68.868 0.245 0.000 0.977 246 T HN 0.098 nan 8.240 nan 0.000 0.527 247 V N 3.669 123.512 119.914 -0.119 0.000 2.540 247 V HA 0.078 4.197 4.120 -0.002 0.000 0.297 247 V C 0.410 176.161 176.094 -0.571 0.000 1.024 247 V CA -0.517 61.495 62.300 -0.480 0.000 1.105 247 V CB -0.821 30.492 31.823 -0.849 0.000 0.938 247 V HN 0.693 nan 8.190 nan 0.000 0.482 248 Y N 4.909 124.955 120.300 -0.423 0.000 2.667 248 Y HA 0.531 5.080 4.550 -0.002 0.000 0.340 248 Y C 0.026 175.640 175.900 -0.477 0.000 1.303 248 Y CA -1.444 56.451 58.100 -0.341 0.000 1.769 248 Y CB -1.301 36.994 38.460 -0.275 0.000 1.804 248 Y HN 0.485 nan 8.280 nan 0.000 0.451 252 Q N 0.430 120.262 119.800 0.053 0.000 2.351 252 Q HA 0.730 5.069 4.340 -0.002 0.000 0.273 252 Q C -0.091 175.839 176.000 -0.117 0.000 1.077 252 Q CA -0.769 55.023 55.803 -0.017 0.000 0.843 252 Q CB 2.246 30.975 28.738 -0.015 0.000 1.367 252 Q HN 0.347 nan 8.270 nan 0.000 0.449 253 S N -0.561 115.037 115.700 -0.170 0.000 2.718 253 S HA 0.498 4.967 4.470 -0.002 0.000 0.300 253 S C -0.750 173.632 174.600 -0.364 0.000 1.117 253 S CA -0.766 57.238 58.200 -0.327 0.000 1.002 253 S CB 0.389 63.469 63.200 -0.200 0.000 1.092 253 S HN 0.402 nan 8.310 nan 0.000 0.542 254 Y N 2.199 122.252 120.300 -0.412 0.000 2.717 254 Y HA 0.234 4.783 4.550 -0.002 0.000 0.330 254 Y C -1.870 173.936 175.900 -0.157 0.000 1.217 254 Y CA -1.374 56.419 58.100 -0.512 0.000 1.506 254 Y CB -0.091 38.029 38.460 -0.568 0.000 1.268 254 Y HN 0.433 nan 8.280 nan 0.000 0.561 255 P HA 0.098 nan 4.420 nan 0.000 0.251 255 P C -0.487 177.031 177.300 0.364 0.000 1.718 255 P CA -0.313 62.931 63.100 0.240 0.000 1.119 255 P CB 0.527 32.421 31.700 0.323 0.000 1.762 256 D N 1.790 122.332 120.400 0.238 0.000 2.440 256 D HA -0.010 4.629 4.640 -0.002 0.000 0.216 256 D C 1.316 177.703 176.300 0.146 0.000 1.150 256 D CA -0.484 53.684 54.000 0.280 0.000 0.832 256 D CB -0.414 40.516 40.800 0.217 0.000 0.992 256 D HN 0.239 nan 8.370 nan 0.000 0.502 257 I N -0.249 120.298 120.570 -0.039 0.000 2.399 257 I HA -0.263 3.906 4.170 -0.002 0.000 0.254 257 I C 1.098 177.102 176.117 -0.188 0.000 1.146 257 I CA 1.066 62.260 61.300 -0.177 0.000 1.412 257 I CB -0.113 37.698 38.000 -0.314 0.000 1.076 257 I HN -0.196 nan 8.210 nan 0.000 0.432 258 F N 1.052 121.048 119.950 0.078 0.000 2.365 258 F HA -0.074 4.453 4.527 0.000 0.000 0.300 258 F C 2.512 178.320 175.800 0.012 0.000 1.090 258 F CA 0.915 58.925 58.000 0.016 0.000 1.408 258 F CB -0.972 38.003 39.000 -0.042 0.000 1.060 258 F HN 0.095 nan 8.300 nan 0.000 0.534 259 A N -0.031 122.912 122.820 0.206 0.000 2.121 259 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 259 A C 2.193 179.824 177.584 0.079 0.000 1.154 259 A CA 1.301 53.422 52.037 0.141 0.000 0.679 259 A CB -0.374 18.716 19.000 0.149 0.000 0.795 259 A HN 0.387 nan 8.150 nan 0.000 0.458 260 R N -1.651 118.881 120.500 0.053 0.000 2.342 260 R HA 0.186 4.525 4.340 -0.002 0.000 0.204 260 R C 0.269 176.576 176.300 0.011 0.000 0.882 260 R CA 0.462 56.576 56.100 0.024 0.000 1.041 260 R CB 0.571 30.877 30.300 0.010 0.000 1.188 260 R HN 0.639 nan 8.270 nan 0.000 0.598 261 R N 0.193 120.695 120.500 0.004 0.000 2.690 261 R HA 0.283 4.622 4.340 -0.002 0.000 0.269 261 R C -1.873 174.434 176.300 0.012 0.000 1.037 261 R CA -0.920 55.179 56.100 -0.001 0.000 0.877 261 R CB 0.874 31.161 30.300 -0.022 0.000 1.255 261 R HN -0.281 nan 8.270 nan 0.000 0.467 262 D N 0.930 121.348 120.400 0.031 0.000 2.344 262 D HA 0.314 4.952 4.640 -0.002 0.000 0.244 262 D C -0.277 176.040 176.300 0.029 0.000 1.134 262 D CA -0.204 53.840 54.000 0.074 0.000 0.930 262 D CB 1.589 42.414 40.800 0.041 0.000 1.175 262 D HN 0.252 nan 8.370 nan 0.000 0.437 263 V N 1.297 121.257 119.914 0.076 0.000 2.417 263 V HA 0.419 4.537 4.120 -0.002 0.000 0.291 263 V C 0.117 176.253 176.094 0.069 0.000 1.024 263 V CA -0.435 61.885 62.300 0.034 0.000 0.861 263 V CB 1.596 33.417 31.823 -0.004 0.000 0.985 263 V HN 0.439 nan 8.190 nan 0.000 0.436 264 S N 2.402 118.144 115.700 0.069 0.000 2.599 264 S HA 0.819 5.288 4.470 -0.002 0.000 0.294 264 S C -0.341 174.358 174.600 0.165 0.000 1.094 264 S CA -0.572 57.690 58.200 0.102 0.000 0.931 264 S CB 2.206 65.453 63.200 0.078 0.000 1.093 264 S HN 0.866 nan 8.310 nan 0.000 0.488 265 T N 0.960 115.669 114.554 0.258 0.000 2.900 265 T HA 0.457 4.806 4.350 -0.002 0.000 0.303 265 T C -1.941 172.965 174.700 0.343 0.000 1.142 265 T CA -0.720 61.546 62.100 0.276 0.000 1.007 265 T CB 1.139 70.187 68.868 0.300 0.000 1.156 265 T HN 0.442 nan 8.240 nan 0.000 0.490 266 D N 2.158 122.716 120.400 0.263 0.000 2.253 266 D HA 0.659 5.298 4.640 -0.002 0.000 0.249 266 D C -0.322 176.192 176.300 0.356 0.000 1.049 266 D CA 0.188 54.325 54.000 0.228 0.000 0.929 266 D CB 0.934 41.797 40.800 0.105 0.000 1.176 266 D HN 0.524 nan 8.370 nan 0.000 0.437 267 F N -2.352 117.698 119.950 0.167 0.000 2.668 267 F HA 0.552 5.078 4.527 -0.003 0.000 0.309 267 F C -0.957 174.957 175.800 0.190 0.000 1.117 267 F CA -0.958 57.145 58.000 0.173 0.000 0.951 267 F CB 1.141 40.250 39.000 0.182 0.000 1.323 267 F HN -0.032 nan 8.300 nan 0.000 0.451 268 T N 2.338 117.092 114.554 0.335 0.000 2.779 268 T HA 0.621 4.969 4.350 -0.002 0.000 0.280 268 T C -0.932 173.937 174.700 0.281 0.000 0.987 268 T CA -0.594 61.625 62.100 0.199 0.000 0.966 268 T CB 1.545 70.501 68.868 0.147 0.000 0.933 268 T HN 0.576 nan 8.240 nan 0.000 0.442 269 V N 7.140 127.137 119.914 0.138 0.000 2.370 269 V HA 0.423 4.542 4.120 -0.002 0.000 0.283 269 V C -1.912 174.121 176.094 -0.100 0.000 1.023 269 V CA -1.923 60.335 62.300 -0.070 0.000 0.857 269 V CB 1.389 33.111 31.823 -0.169 0.000 0.985 269 V HN 0.710 nan 8.190 nan 0.000 0.443 270 P HA 0.321 nan 4.420 nan 0.000 0.278 270 P C -0.766 176.454 177.300 -0.134 0.000 1.266 270 P CA -0.804 62.244 63.100 -0.086 0.000 0.807 270 P CB 1.002 32.686 31.700 -0.026 0.000 1.094 271 K N -0.157 120.199 120.400 -0.075 0.000 2.382 271 K HA 0.356 4.675 4.320 -0.002 0.000 0.275 271 K C 1.182 177.734 176.600 -0.080 0.000 1.009 271 K CA 0.690 56.934 56.287 -0.071 0.000 0.970 271 K CB -0.489 31.989 32.500 -0.037 0.000 0.934 271 K HN 0.842 nan 8.250 nan 0.000 0.479 272 G N 0.914 109.660 108.800 -0.089 0.000 2.199 272 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 272 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 272 G C 0.260 175.093 174.900 -0.111 0.000 0.982 272 G CA -0.044 45.014 45.100 -0.070 0.000 0.632 272 G HN 0.871 nan 8.290 nan 0.000 0.529 273 A N 0.394 123.060 122.820 -0.255 0.000 2.548 273 A HA 0.516 4.835 4.320 -0.002 0.000 0.247 273 A C 0.572 178.010 177.584 -0.244 0.000 1.067 273 A CA 1.038 52.792 52.037 -0.470 0.000 0.757 273 A CB 0.139 18.510 19.000 -1.049 0.000 0.996 273 A HN 0.531 nan 8.150 nan 0.000 0.504 274 K N 1.830 122.181 120.400 -0.081 0.000 2.371 274 K HA 0.371 4.690 4.320 -0.002 0.000 0.251 274 K C -0.214 176.431 176.600 0.074 0.000 0.934 274 K CA -0.951 55.336 56.287 -0.000 0.000 0.798 274 K CB 1.469 33.989 32.500 0.033 0.000 1.204 274 K HN 0.726 nan 8.250 nan 0.000 0.427 275 N N 1.794 120.526 118.700 0.053 0.000 2.696 275 N HA -0.186 4.553 4.740 -0.002 0.000 0.256 275 N C -1.077 174.514 175.510 0.134 0.000 1.031 275 N CA 0.246 53.344 53.050 0.080 0.000 0.730 275 N CB -1.106 37.431 38.487 0.084 0.000 0.894 275 N HN 0.559 nan 8.380 nan 0.000 0.544 276 I N 0.957 121.596 120.570 0.115 0.000 2.556 276 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 276 I C 0.961 177.154 176.117 0.127 0.000 1.114 276 I CA 0.273 61.682 61.300 0.183 0.000 1.418 276 I CB 0.597 38.663 38.000 0.111 0.000 1.394 276 I HN 0.177 nan 8.210 nan 0.000 0.552 277 R N 5.118 125.701 120.500 0.138 0.000 2.628 277 R HA 0.521 4.860 4.340 -0.002 0.000 0.288 277 R C -1.332 174.981 176.300 0.020 0.000 0.980 277 R CA -1.034 55.106 56.100 0.066 0.000 0.891 277 R CB 2.363 32.696 30.300 0.056 0.000 1.188 277 R HN 0.377 nan 8.270 nan 0.000 0.450 278 L N 2.382 123.592 121.223 -0.022 0.000 2.312 278 L HA 0.397 4.736 4.340 -0.002 0.000 0.281 278 L C -0.859 175.928 176.870 -0.137 0.000 1.070 278 L CA 0.207 54.995 54.840 -0.087 0.000 0.805 278 L CB 0.746 42.792 42.059 -0.022 0.000 1.174 278 L HN 0.432 nan 8.230 nan 0.000 0.434 279 K N 5.421 125.627 120.400 -0.323 0.000 2.292 279 K HA 0.332 4.651 4.320 -0.002 0.000 0.257 279 K C -1.827 174.626 176.600 -0.243 0.000 0.940 279 K CA -0.665 55.390 56.287 -0.387 0.000 0.811 279 K CB 2.279 34.316 32.500 -0.771 0.000 1.120 279 K HN 0.579 nan 8.250 nan 0.000 0.428 280 Y N 3.345 123.543 120.300 -0.170 0.000 2.327 280 Y HA 0.397 4.946 4.550 -0.002 0.000 0.325 280 Y C -1.203 174.723 175.900 0.044 0.000 0.999 280 Y CA -0.799 57.292 58.100 -0.016 0.000 1.195 280 Y CB 0.845 39.358 38.460 0.089 0.000 1.132 280 Y HN 0.489 nan 8.280 nan 0.000 0.455 281 I N 7.737 128.131 120.570 -0.294 0.000 2.354 281 I HA 0.495 4.664 4.170 -0.002 0.000 0.286 281 I C -1.053 174.870 176.117 -0.324 0.000 1.007 281 I CA -0.952 60.232 61.300 -0.193 0.000 1.167 281 I CB 1.453 39.407 38.000 -0.076 0.000 1.320 281 I HN 0.410 nan 8.210 nan 0.000 0.458 282 V N 6.026 125.832 119.914 -0.179 0.000 2.841 282 V HA 0.771 4.890 4.120 -0.002 0.000 0.310 282 V C -0.514 175.633 176.094 0.088 0.000 1.090 282 V CA -0.001 62.258 62.300 -0.067 0.000 0.930 282 V CB 2.592 34.406 31.823 -0.016 0.000 1.014 282 V HN 0.845 nan 8.190 nan 0.000 0.425 283 T N 2.440 117.043 114.554 0.081 0.000 2.916 283 T HA 0.804 5.153 4.350 -0.002 0.000 0.305 283 T C -0.150 174.350 174.700 -0.333 0.000 1.119 283 T CA -0.167 61.912 62.100 -0.035 0.000 1.008 283 T CB 1.560 70.298 68.868 -0.217 0.000 1.129 283 T HN 1.235 nan 8.240 nan 0.000 0.480 284 G N 1.048 109.387 108.800 -0.769 0.000 2.410 284 G HA2 0.677 4.636 3.960 -0.002 0.000 0.330 284 G HA3 0.677 4.636 3.960 -0.002 0.000 0.330 284 G C -1.066 172.967 174.900 -1.444 0.000 1.142 284 G CA -0.590 43.484 45.100 -1.710 0.000 0.902 284 G HN 0.854 nan 8.290 nan 0.000 0.491 285 H N -0.845 117.641 119.070 -0.973 0.000 2.985 285 H HA 0.634 5.188 4.556 -0.002 0.000 0.360 285 H C 0.058 175.045 175.328 -0.568 0.000 1.221 285 H CA -0.009 55.604 56.048 -0.725 0.000 1.121 285 H CB 2.419 31.516 29.762 -1.109 0.000 1.854 285 H HN 1.272 nan 8.280 nan 0.000 0.551 286 G N -0.255 108.419 108.800 -0.210 0.000 2.314 286 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.286 286 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.286 286 G C 0.665 175.452 174.900 -0.188 0.000 1.270 286 G CA -0.162 44.889 45.100 -0.082 0.000 1.277 286 G HN 0.903 nan 8.290 nan 0.000 0.635 287 G N 1.265 110.082 108.800 0.028 0.000 2.776 287 G HA2 0.292 4.251 3.960 -0.002 0.000 0.209 287 G HA3 0.292 4.251 3.960 -0.002 0.000 0.209 287 G C 0.858 175.961 174.900 0.338 0.000 1.145 287 G CA 0.779 45.958 45.100 0.133 0.000 0.791 287 G HN 1.114 nan 8.290 nan 0.000 0.530 288 H N -0.838 118.362 119.070 0.217 0.000 2.544 288 H HA 0.421 4.976 4.556 -0.002 0.000 0.365 288 H C -0.043 175.441 175.328 0.259 0.000 1.268 288 H CA -0.508 55.666 56.048 0.209 0.000 1.400 288 H CB 0.405 30.234 29.762 0.112 0.000 1.538 288 H HN -0.083 nan 8.280 nan 0.000 0.597 289 S N -0.329 115.497 115.700 0.210 0.000 2.525 289 S HA 0.278 4.746 4.470 -0.002 0.000 0.285 289 S C 1.354 176.003 174.600 0.082 0.000 1.283 289 S CA 0.643 58.894 58.200 0.085 0.000 1.072 289 S CB -0.952 62.268 63.200 0.033 0.000 0.867 289 S HN 1.125 nan 8.310 nan 0.000 0.492 290 G N 3.343 112.173 108.800 0.050 0.000 2.162 290 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.260 290 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.260 290 G C 0.525 175.410 174.900 -0.025 0.000 0.976 290 G CA 0.123 45.253 45.100 0.050 0.000 0.655 290 G HN 1.254 nan 8.290 nan 0.000 0.533 291 G N -0.808 107.807 108.800 -0.309 0.000 2.572 291 G HA2 0.455 4.414 3.960 -0.002 0.000 0.261 291 G HA3 0.455 4.414 3.960 -0.002 0.000 0.261 291 G C 0.542 175.313 174.900 -0.216 0.000 1.197 291 G CA 0.377 45.124 45.100 -0.589 0.000 0.870 291 G HN 0.039 nan 8.290 nan 0.000 0.548 292 D N -0.800 119.505 120.400 -0.160 0.000 2.351 292 D HA -0.097 4.542 4.640 -0.002 0.000 0.216 292 D C 1.954 178.039 176.300 -0.359 0.000 0.968 292 D CA 0.692 54.609 54.000 -0.138 0.000 0.899 292 D CB 0.190 40.920 40.800 -0.116 0.000 0.907 292 D HN 0.750 nan 8.370 nan 0.000 0.514 293 E N -0.624 119.283 120.200 -0.488 0.000 2.106 293 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 293 E C 0.495 176.672 176.600 -0.705 0.000 0.984 293 E CA 0.794 56.771 56.400 -0.705 0.000 0.806 293 E CB 0.054 29.215 29.700 -0.899 0.000 0.750 293 E HN 0.180 nan 8.360 nan 0.000 0.458 294 F N 0.271 120.158 119.950 -0.103 0.000 2.708 294 F HA 0.319 4.845 4.527 -0.002 0.000 0.300 294 F C -0.459 175.490 175.800 0.248 0.000 1.118 294 F CA -0.301 57.704 58.000 0.008 0.000 1.307 294 F CB 1.213 40.189 39.000 -0.040 0.000 0.986 294 F HN -0.220 nan 8.300 nan 0.000 0.522 295 V N -0.035 120.115 119.914 0.394 0.000 2.888 295 V HA 0.282 4.401 4.120 -0.002 0.000 0.309 295 V C -0.428 175.758 176.094 0.154 0.000 1.114 295 V CA -1.204 61.233 62.300 0.229 0.000 0.940 295 V CB 2.518 34.414 31.823 0.123 0.000 1.021 295 V HN 0.008 nan 8.190 nan 0.000 0.426 296 Q N 3.998 123.663 119.800 -0.226 0.000 2.296 296 Q HA 0.412 4.750 4.340 -0.002 0.000 0.262 296 Q C -0.811 175.147 176.000 -0.071 0.000 0.981 296 Q CA -0.121 55.507 55.803 -0.290 0.000 0.905 296 Q CB 0.880 29.249 28.738 -0.614 0.000 1.186 296 Q HN 0.349 nan 8.270 nan 0.000 0.399 297 K N 2.914 123.325 120.400 0.019 0.000 2.578 297 K HA 0.278 4.597 4.320 -0.002 0.000 0.250 297 K C -0.908 175.541 176.600 -0.253 0.000 0.955 297 K CA -0.642 55.596 56.287 -0.081 0.000 0.825 297 K CB 2.135 34.633 32.500 -0.004 0.000 1.151 297 K HN 0.533 nan 8.250 nan 0.000 0.432 298 R N 2.513 122.861 120.500 -0.253 0.000 2.489 298 R HA 0.101 4.440 4.340 -0.002 0.000 0.287 298 R C -0.478 175.577 176.300 -0.408 0.000 1.053 298 R CA 0.280 56.205 56.100 -0.291 0.000 1.036 298 R CB 0.403 30.588 30.300 -0.192 0.000 0.966 298 R HN 0.535 nan 8.270 nan 0.000 0.432 299 N N 4.739 123.145 118.700 -0.489 0.000 2.425 299 N HA 0.232 4.971 4.740 -0.002 0.000 0.268 299 N C -1.132 174.191 175.510 -0.312 0.000 0.991 299 N CA -0.518 52.242 53.050 -0.483 0.000 0.931 299 N CB 1.348 39.501 38.487 -0.557 0.000 1.130 299 N HN 0.335 nan 8.380 nan 0.000 0.493 300 I N 3.635 124.049 120.570 -0.259 0.000 2.355 300 I HA 0.346 4.515 4.170 -0.002 0.000 0.288 300 I C -0.540 175.448 176.117 -0.215 0.000 0.999 300 I CA -0.430 60.761 61.300 -0.181 0.000 1.163 300 I CB 1.176 39.096 38.000 -0.134 0.000 1.316 300 I HN 0.332 nan 8.210 nan 0.000 0.454 301 I N 4.920 125.355 120.570 -0.226 0.000 2.493 301 I HA 0.618 4.787 4.170 -0.002 0.000 0.298 301 I C 0.046 176.059 176.117 -0.173 0.000 0.998 301 I CA 0.085 61.214 61.300 -0.285 0.000 1.137 301 I CB 1.855 39.631 38.000 -0.373 0.000 1.310 301 I HN 0.457 nan 8.210 nan 0.000 0.445 302 S N 3.202 118.784 115.700 -0.197 0.000 2.588 302 S HA 0.781 5.250 4.470 -0.002 0.000 0.275 302 S C -1.126 173.519 174.600 0.074 0.000 1.130 302 S CA -0.720 57.450 58.200 -0.049 0.000 0.855 302 S CB 2.365 65.537 63.200 -0.046 0.000 1.116 302 S HN 0.249 nan 8.310 nan 0.000 0.472 303 V N 2.245 122.256 119.914 0.162 0.000 2.483 303 V HA 0.398 4.517 4.120 -0.002 0.000 0.297 303 V C -0.756 175.452 176.094 0.191 0.000 1.027 303 V CA -0.625 61.846 62.300 0.283 0.000 0.855 303 V CB 1.450 33.466 31.823 0.323 0.000 0.995 303 V HN 1.029 nan 8.190 nan 0.000 0.424 304 D N 4.150 124.667 120.400 0.194 0.000 2.837 304 D HA -0.203 4.436 4.640 -0.002 0.000 0.230 304 D C 1.344 177.689 176.300 0.075 0.000 1.152 304 D CA 1.806 55.880 54.000 0.123 0.000 0.736 304 D CB -1.109 39.777 40.800 0.143 0.000 1.084 304 D HN 1.446 nan 8.370 nan 0.000 0.429 305 G N -1.812 107.025 108.800 0.063 0.000 2.205 305 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.261 305 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.261 305 G C 0.462 175.376 174.900 0.023 0.000 0.980 305 G CA 1.242 46.360 45.100 0.030 0.000 0.632 305 G HN 1.057 nan 8.290 nan 0.000 0.533 306 K N 1.205 121.627 120.400 0.037 0.000 2.211 306 K HA 0.692 5.011 4.320 -0.002 0.000 0.275 306 K C 0.345 176.958 176.600 0.021 0.000 1.024 306 K CA -0.082 56.221 56.287 0.027 0.000 0.887 306 K CB 0.452 32.973 32.500 0.035 0.000 1.084 306 K HN 0.579 nan 8.250 nan 0.000 0.463 307 E N 1.171 121.372 120.200 0.002 0.000 2.465 307 E HA 0.063 4.412 4.350 -0.002 0.000 0.260 307 E C 0.872 177.473 176.600 0.002 0.000 0.980 307 E CA 0.522 56.915 56.400 -0.011 0.000 0.927 307 E CB 0.801 30.490 29.700 -0.019 0.000 0.934 307 E HN 0.568 nan 8.360 nan 0.000 0.459 308 V N 0.960 120.874 119.914 -0.000 0.000 3.539 308 V HA 0.312 4.431 4.120 -0.002 0.000 0.262 308 V C 0.313 176.397 176.094 -0.017 0.000 1.381 308 V CA -0.151 62.154 62.300 0.008 0.000 1.060 308 V CB 0.223 32.072 31.823 0.043 0.000 0.842 308 V HN 0.384 nan 8.190 nan 0.000 0.445 309 L N 2.035 123.235 121.223 -0.038 0.000 2.455 309 L HA 0.660 4.999 4.340 -0.002 0.000 0.264 309 L C -1.416 175.460 176.870 0.011 0.000 0.968 309 L CA -0.379 54.438 54.840 -0.038 0.000 0.827 309 L CB 2.328 44.327 42.059 -0.100 0.000 1.317 309 L HN 0.383 nan 8.230 nan 0.000 0.407 310 N N 3.269 122.029 118.700 0.099 0.000 2.572 310 N HA 0.641 5.380 4.740 -0.002 0.000 0.287 310 N C -1.463 174.202 175.510 0.259 0.000 1.136 310 N CA -0.404 52.712 53.050 0.111 0.000 0.900 310 N CB 1.201 39.704 38.487 0.026 0.000 1.484 310 N HN 0.404 nan 8.380 nan 0.000 0.526 311 F N 1.091 120.997 119.950 -0.073 0.000 2.741 311 F HA 0.594 5.120 4.527 -0.002 0.000 0.311 311 F C -1.856 173.933 175.800 -0.017 0.000 1.149 311 F CA -1.363 56.620 58.000 -0.028 0.000 0.930 311 F CB 0.867 39.872 39.000 0.008 0.000 1.312 311 F HN 0.129 nan 8.300 nan 0.000 0.450 312 I N 3.020 123.550 120.570 -0.066 0.000 2.297 312 I HA 0.344 4.512 4.170 -0.002 0.000 0.291 312 I C -2.403 173.706 176.117 -0.013 0.000 1.033 312 I CA -1.836 59.375 61.300 -0.149 0.000 1.253 312 I CB 1.295 39.254 38.000 -0.069 0.000 1.396 312 I HN 0.295 nan 8.210 nan 0.000 0.476 313 P HA 0.048 nan 4.420 nan 0.000 0.269 313 P C -1.053 176.492 177.300 0.407 0.000 1.252 313 P CA 0.082 63.288 63.100 0.177 0.000 0.780 313 P CB 0.236 32.022 31.700 0.144 0.000 0.829 314 W N 4.872 126.243 121.300 0.119 0.000 3.479 314 W HA 0.367 5.025 4.660 -0.002 0.000 0.304 314 W C -1.488 175.066 176.519 0.058 0.000 1.243 314 W CA -0.668 56.710 57.345 0.055 0.000 1.202 314 W CB 2.200 31.689 29.460 0.048 0.000 1.346 314 W HN 0.163 nan 8.180 nan 0.000 0.539 315 R N 2.880 123.055 120.500 -0.542 0.000 2.513 315 R HA 0.188 4.527 4.340 -0.002 0.000 0.301 315 R C -0.275 175.717 176.300 -0.514 0.000 0.968 315 R CA -0.563 55.327 56.100 -0.350 0.000 0.872 315 R CB 1.989 32.138 30.300 -0.252 0.000 1.177 315 R HN 0.293 nan 8.270 nan 0.000 0.444 316 D N 0.954 121.275 120.400 -0.131 0.000 2.363 316 D HA -0.024 4.615 4.640 -0.002 0.000 0.214 316 D C 0.052 176.370 176.300 0.031 0.000 1.093 316 D CA 0.535 54.532 54.000 -0.004 0.000 0.837 316 D CB 0.578 41.481 40.800 0.172 0.000 0.948 316 D HN 0.520 nan 8.370 nan 0.000 0.507 317 D N -0.954 119.470 120.400 0.040 0.000 2.593 317 D HA 0.014 4.652 4.640 -0.002 0.000 0.241 317 D C 1.043 177.469 176.300 0.210 0.000 1.257 317 D CA -0.308 53.765 54.000 0.123 0.000 0.828 317 D CB -0.950 39.943 40.800 0.155 0.000 1.049 317 D HN -0.059 nan 8.370 nan 0.000 0.490 318 c N 0.213 118.894 118.600 0.134 0.000 2.456 318 c HA 0.226 4.794 4.570 -0.002 0.000 0.279 318 c C 2.750 177.028 174.090 0.314 0.000 1.427 318 c CA 0.674 57.127 56.329 0.207 0.000 1.778 318 c CB -1.049 41.462 42.510 0.003 0.000 1.842 318 c HN 0.577 nan 8.230 nan 0.000 0.531 319 A N 1.577 124.530 122.820 0.221 0.000 2.024 319 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 319 A C 2.258 179.988 177.584 0.243 0.000 1.164 319 A CA 2.110 54.273 52.037 0.209 0.000 0.643 319 A CB -0.670 18.399 19.000 0.116 0.000 0.806 319 A HN 0.711 nan 8.150 nan 0.000 0.451 320 S N -1.610 114.239 115.700 0.249 0.000 2.515 320 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 320 S C 1.003 175.666 174.600 0.105 0.000 0.987 320 S CA 0.713 58.990 58.200 0.129 0.000 0.936 320 S CB -0.605 62.615 63.200 0.034 0.000 0.766 320 S HN 0.386 nan 8.310 nan 0.000 0.528 321 F N 1.108 121.231 119.950 0.288 0.000 2.664 321 F HA 0.501 5.027 4.527 -0.001 0.000 0.303 321 F C 2.049 178.109 175.800 0.433 0.000 1.092 321 F CA -0.842 57.439 58.000 0.468 0.000 1.305 321 F CB -0.038 39.203 39.000 0.402 0.000 1.054 321 F HN 0.077 nan 8.300 nan 0.000 0.565 322 R N 2.038 122.800 120.500 0.436 0.000 2.113 322 R HA -0.209 4.130 4.340 -0.002 0.000 0.244 322 R C 2.336 178.883 176.300 0.411 0.000 1.142 322 R CA 2.001 58.338 56.100 0.395 0.000 0.953 322 R CB -0.444 30.062 30.300 0.344 0.000 0.860 322 R HN 0.389 nan 8.270 nan 0.000 0.438 323 R N -1.131 119.490 120.500 0.201 0.000 2.241 323 R HA -0.091 4.248 4.340 -0.002 0.000 0.224 323 R C 0.987 177.382 176.300 0.158 0.000 1.101 323 R CA 1.386 57.561 56.100 0.125 0.000 0.995 323 R CB -0.422 29.743 30.300 -0.225 0.000 0.870 323 R HN 0.234 nan 8.270 nan 0.000 0.463 324 F N 0.811 120.979 119.950 0.363 0.000 2.765 324 F HA 0.260 4.786 4.527 -0.002 0.000 0.302 324 F C 0.390 176.322 175.800 0.219 0.000 1.111 324 F CA -0.176 57.993 58.000 0.283 0.000 1.359 324 F CB 0.227 39.410 39.000 0.305 0.000 1.097 324 F HN -0.014 nan 8.300 nan 0.000 0.577 325 N N 1.142 120.034 118.700 0.321 0.000 2.723 325 N HA 0.139 4.878 4.740 -0.002 0.000 0.290 325 N C -2.068 173.278 175.510 -0.273 0.000 1.882 325 N CA -0.834 52.323 53.050 0.179 0.000 0.851 325 N CB 0.862 39.578 38.487 0.382 0.000 1.234 325 N HN 0.017 nan 8.380 nan 0.000 0.491 326 P HA -0.077 nan 4.420 nan 0.000 0.217 326 P C 0.825 177.714 177.300 -0.686 0.000 1.150 326 P CA 0.979 63.163 63.100 -1.526 0.000 0.832 326 P CB 0.459 31.258 31.700 -1.502 0.000 0.787 327 A N -0.710 121.855 122.820 -0.426 0.000 2.370 327 A HA 0.169 4.488 4.320 -0.002 0.000 0.238 327 A C 1.036 178.342 177.584 -0.464 0.000 1.289 327 A CA 0.030 51.794 52.037 -0.455 0.000 0.885 327 A CB -1.197 17.412 19.000 -0.651 0.000 0.961 327 A HN 0.155 nan 8.150 nan 0.000 0.499 328 T N 0.134 114.402 114.554 -0.475 0.000 2.918 328 T HA 0.437 4.786 4.350 -0.002 0.000 0.302 328 T C 0.874 175.140 174.700 -0.723 0.000 1.045 328 T CA 0.423 61.971 62.100 -0.920 0.000 1.114 328 T CB 0.566 69.040 68.868 -0.656 0.000 0.965 328 T HN 0.471 nan 8.240 nan 0.000 0.540 329 G N 1.929 110.219 108.800 -0.850 0.000 2.569 329 G HA2 0.512 4.471 3.960 -0.002 0.000 0.249 329 G HA3 0.512 4.471 3.960 -0.002 0.000 0.249 329 G C -1.038 173.407 174.900 -0.758 0.000 1.216 329 G CA -0.432 44.246 45.100 -0.703 0.000 0.845 329 G HN 0.781 nan 8.290 nan 0.000 0.568 330 V N 1.164 120.630 119.914 -0.747 0.000 2.888 330 V HA 0.551 4.670 4.120 -0.002 0.000 0.309 330 V C -0.838 174.904 176.094 -0.586 0.000 1.114 330 V CA -0.965 60.996 62.300 -0.565 0.000 0.940 330 V CB 1.990 33.658 31.823 -0.257 0.000 1.021 330 V HN 0.806 nan 8.190 nan 0.000 0.426 331 W N 2.834 124.114 121.300 -0.034 0.000 2.820 331 W HA 0.738 5.396 4.660 -0.002 0.000 0.350 331 W C -0.970 175.542 176.519 -0.012 0.000 1.116 331 W CA -0.906 56.424 57.345 -0.025 0.000 1.146 331 W CB 1.866 31.308 29.460 -0.030 0.000 1.433 331 W HN 0.333 nan 8.180 nan 0.000 0.561 332 L N 3.470 124.835 121.223 0.236 0.000 2.296 332 L HA 0.444 4.783 4.340 -0.002 0.000 0.286 332 L C -0.346 176.592 176.870 0.113 0.000 1.023 332 L CA -0.855 54.067 54.840 0.136 0.000 0.812 332 L CB 1.082 43.191 42.059 0.084 0.000 1.223 332 L HN 0.067 nan 8.230 nan 0.000 0.421 333 I N 3.154 123.777 120.570 0.087 0.000 2.389 333 I HA 0.314 4.483 4.170 -0.002 0.000 0.288 333 I C 0.100 176.238 176.117 0.036 0.000 0.999 333 I CA -0.759 60.570 61.300 0.049 0.000 1.129 333 I CB 1.653 39.678 38.000 0.042 0.000 1.288 333 I HN 0.556 nan 8.210 nan 0.000 0.444 334 K N 5.888 126.301 120.400 0.023 0.000 2.368 334 K HA 0.374 4.693 4.320 -0.002 0.000 0.282 334 K C 0.011 176.621 176.600 0.017 0.000 1.035 334 K CA -0.126 56.172 56.287 0.019 0.000 0.973 334 K CB 1.157 33.666 32.500 0.014 0.000 0.957 334 K HN 0.497 nan 8.250 nan 0.000 0.474 335 R N 3.126 123.638 120.500 0.020 0.000 2.535 335 R HA 0.171 4.510 4.340 -0.002 0.000 0.274 335 R C -1.685 174.632 176.300 0.027 0.000 1.090 335 R CA -0.860 55.253 56.100 0.022 0.000 0.930 335 R CB 0.842 31.156 30.300 0.024 0.000 1.223 335 R HN 0.382 nan 8.270 nan 0.000 0.441 336 L N 4.094 125.335 121.223 0.030 0.000 2.433 336 L HA 0.474 4.813 4.340 -0.002 0.000 0.284 336 L C -0.778 176.125 176.870 0.055 0.000 1.120 336 L CA 0.335 55.200 54.840 0.042 0.000 0.879 336 L CB 0.643 42.724 42.059 0.037 0.000 1.232 336 L HN 0.700 nan 8.230 nan 0.000 0.454 337 A N 3.691 126.556 122.820 0.075 0.000 2.304 337 A HA 0.631 4.950 4.320 -0.002 0.000 0.323 337 A C 0.025 177.716 177.584 0.178 0.000 1.195 337 A CA -0.445 51.648 52.037 0.095 0.000 0.826 337 A CB 0.936 19.975 19.000 0.066 0.000 1.184 337 A HN 0.680 nan 8.150 nan 0.000 0.496 338 S N 1.442 117.226 115.700 0.139 0.000 2.580 338 S HA 0.652 5.121 4.470 -0.002 0.000 0.274 338 S C -0.565 174.177 174.600 0.236 0.000 1.329 338 S CA 0.064 58.346 58.200 0.136 0.000 1.036 338 S CB 0.070 63.303 63.200 0.055 0.000 0.919 338 S HN 1.431 nan 8.310 nan 0.000 0.515 339 Y N 1.003 121.307 120.300 0.006 0.000 2.677 339 Y HA 0.579 5.128 4.550 -0.002 0.000 0.334 339 Y C -1.493 174.410 175.900 0.005 0.000 1.196 339 Y CA -1.424 56.679 58.100 0.006 0.000 1.059 339 Y CB 0.426 38.892 38.460 0.009 0.000 1.315 339 Y HN 0.474 nan 8.280 nan 0.000 0.455 340 I N 3.075 123.692 120.570 0.079 0.000 2.322 340 I HA 0.570 4.739 4.170 -0.002 0.000 0.292 340 I C 0.660 176.808 176.117 0.052 0.000 1.060 340 I CA 0.022 61.311 61.300 -0.017 0.000 1.309 340 I CB 0.562 38.582 38.000 0.034 0.000 1.415 340 I HN 0.892 nan 8.210 nan 0.000 0.492 341 G N 3.259 111.984 108.800 -0.124 0.000 2.795 341 G HA2 0.474 4.433 3.960 -0.002 0.000 0.267 341 G HA3 0.474 4.433 3.960 -0.002 0.000 0.267 341 G C 0.752 175.660 174.900 0.013 0.000 1.362 341 G CA 0.376 45.486 45.100 0.017 0.000 1.048 341 G HN 0.588 nan 8.290 nan 0.000 0.547 342 E N -1.260 118.961 120.200 0.036 0.000 2.077 342 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 342 E C 2.115 178.713 176.600 -0.004 0.000 0.989 342 E CA 2.318 58.730 56.400 0.020 0.000 0.800 342 E CB -0.839 28.877 29.700 0.027 0.000 0.746 342 E HN 0.929 nan 8.360 nan 0.000 0.452 343 K N -0.041 120.347 120.400 -0.020 0.000 2.446 343 K HA 0.565 4.884 4.320 -0.002 0.000 0.203 343 K C 1.192 177.763 176.600 -0.047 0.000 1.027 343 K CA 1.053 57.323 56.287 -0.028 0.000 1.166 343 K CB -0.692 31.793 32.500 -0.025 0.000 0.869 343 K HN 1.549 nan 8.250 nan 0.000 0.504 344 G N -2.358 106.406 108.800 -0.061 0.000 2.396 344 G HA2 0.335 4.293 3.960 -0.002 0.000 0.254 344 G HA3 0.335 4.293 3.960 -0.002 0.000 0.254 344 G C 0.272 175.095 174.900 -0.128 0.000 1.248 344 G CA -0.103 44.953 45.100 -0.073 0.000 1.033 344 G HN 1.516 nan 8.290 nan 0.000 0.502 345 Y N -0.450 119.782 120.300 -0.114 0.000 2.729 345 Y HA 0.595 5.144 4.550 -0.002 0.000 0.331 345 Y C 1.133 176.909 175.900 -0.207 0.000 1.208 345 Y CA 1.660 59.670 58.100 -0.149 0.000 1.521 345 Y CB 0.385 38.792 38.460 -0.089 0.000 1.233 345 Y HN 1.711 nan 8.280 nan 0.000 0.539 346 T N 1.915 116.248 114.554 -0.367 0.000 2.716 346 T HA 0.561 4.909 4.350 -0.002 0.000 0.286 346 T C -1.602 172.881 174.700 -0.362 0.000 1.052 346 T CA -0.244 61.624 62.100 -0.388 0.000 1.024 346 T CB 1.939 70.525 68.868 -0.471 0.000 1.349 346 T HN 0.857 nan 8.240 nan 0.000 0.525 347 E N 0.859 120.974 120.200 -0.143 0.000 2.308 347 E HA 0.578 4.927 4.350 -0.002 0.000 0.275 347 E C -1.749 174.979 176.600 0.214 0.000 0.890 347 E CA -0.697 55.745 56.400 0.070 0.000 0.754 347 E CB 1.658 31.375 29.700 0.028 0.000 1.207 347 E HN 0.574 nan 8.360 nan 0.000 0.426 348 K N 2.762 123.325 120.400 0.272 0.000 2.572 348 K HA 0.136 4.454 4.320 -0.002 0.000 0.263 348 K C -1.605 175.051 176.600 0.094 0.000 0.932 348 K CA -0.635 55.766 56.287 0.191 0.000 0.838 348 K CB 1.812 34.458 32.500 0.242 0.000 1.366 348 K HN 0.529 nan 8.250 nan 0.000 0.425 349 E N 3.247 123.480 120.200 0.055 0.000 2.257 349 E HA 0.239 4.588 4.350 -0.002 0.000 0.278 349 E C -0.612 175.993 176.600 0.008 0.000 1.049 349 E CA -0.612 55.806 56.400 0.030 0.000 0.876 349 E CB 0.812 30.527 29.700 0.025 0.000 1.035 349 E HN 0.401 nan 8.360 nan 0.000 0.419 350 V N 1.105 121.019 119.914 0.001 0.000 3.046 350 V HA 0.508 4.627 4.120 -0.002 0.000 0.316 350 V C -0.569 175.527 176.094 0.003 0.000 1.104 350 V CA -0.971 61.319 62.300 -0.015 0.000 1.006 350 V CB 1.896 33.694 31.823 -0.041 0.000 1.058 350 V HN 0.692 nan 8.190 nan 0.000 0.440 351 E N 1.613 121.815 120.200 0.004 0.000 2.028 351 E HA 0.320 4.669 4.350 -0.002 0.000 0.266 351 E C -0.692 175.926 176.600 0.030 0.000 0.962 351 E CA -0.094 56.318 56.400 0.020 0.000 0.784 351 E CB 1.326 31.038 29.700 0.020 0.000 1.114 351 E HN 0.802 nan 8.360 nan 0.000 0.414 352 E N 4.019 124.245 120.200 0.043 0.000 2.259 352 E HA 0.209 4.558 4.350 -0.002 0.000 0.281 352 E C -2.376 174.277 176.600 0.088 0.000 1.027 352 E CA -2.444 53.994 56.400 0.063 0.000 0.838 352 E CB 0.897 30.635 29.700 0.063 0.000 1.066 352 E HN 0.103 nan 8.360 nan 0.000 0.401 353 P HA 0.057 nan 4.420 nan 0.000 0.276 353 P C -1.253 176.136 177.300 0.149 0.000 1.230 353 P CA -0.243 62.922 63.100 0.107 0.000 0.776 353 P CB 0.499 32.244 31.700 0.074 0.000 0.888 354 L N 3.511 124.841 121.223 0.177 0.000 2.343 354 L HA 0.706 5.045 4.340 -0.002 0.000 0.278 354 L C -0.570 176.432 176.870 0.220 0.000 0.996 354 L CA -0.879 54.092 54.840 0.220 0.000 0.831 354 L CB 0.900 43.112 42.059 0.257 0.000 1.232 354 L HN 0.356 nan 8.230 nan 0.000 0.413 355 A N 3.103 126.014 122.820 0.152 0.000 2.340 355 A HA 0.462 4.781 4.320 -0.002 0.000 0.268 355 A C 1.189 178.829 177.584 0.093 0.000 1.100 355 A CA 0.398 52.454 52.037 0.032 0.000 0.803 355 A CB 0.856 19.894 19.000 0.063 0.000 1.043 355 A HN 0.923 nan 8.150 nan 0.000 0.488 356 S N 0.894 116.528 115.700 -0.108 0.000 2.383 356 S HA -0.176 4.293 4.470 -0.002 0.000 0.229 356 S C 2.064 176.805 174.600 0.236 0.000 1.030 356 S CA 2.361 60.621 58.200 0.099 0.000 1.002 356 S CB -0.567 62.573 63.200 -0.100 0.000 0.829 356 S HN 1.414 nan 8.310 nan 0.000 0.467 357 S N 0.413 116.238 115.700 0.208 0.000 2.507 357 S HA -0.061 4.408 4.470 -0.002 0.000 0.235 357 S C 1.251 175.998 174.600 0.245 0.000 0.988 357 S CA 1.056 59.471 58.200 0.359 0.000 0.944 357 S CB -0.432 63.022 63.200 0.423 0.000 0.762 357 S HN 0.519 nan 8.310 nan 0.000 0.526 358 D N 1.359 121.879 120.400 0.201 0.000 2.249 358 D HA 0.179 4.818 4.640 -0.002 0.000 0.205 358 D C 0.649 177.012 176.300 0.105 0.000 0.962 358 D CA 0.171 54.272 54.000 0.168 0.000 0.860 358 D CB -0.237 40.662 40.800 0.165 0.000 0.955 358 D HN 0.426 nan 8.370 nan 0.000 0.505 359 L N 1.569 122.854 121.223 0.103 0.000 2.525 359 L HA -0.009 4.330 4.340 -0.002 0.000 0.278 359 L C 0.768 177.608 176.870 -0.050 0.000 1.218 359 L CA 0.049 54.910 54.840 0.036 0.000 0.878 359 L CB 0.304 42.361 42.059 -0.003 0.000 1.127 359 L HN -0.192 nan 8.230 nan 0.000 0.492 360 S N 3.394 119.028 115.700 -0.109 0.000 2.562 360 S HA 0.365 4.834 4.470 -0.002 0.000 0.281 360 S C 0.057 174.241 174.600 -0.694 0.000 1.333 360 S CA -0.358 57.589 58.200 -0.421 0.000 1.052 360 S CB 0.763 63.811 63.200 -0.253 0.000 0.884 360 S HN 0.506 nan 8.310 nan 0.000 0.506 361 R N 0.458 120.232 120.500 -1.211 0.000 2.831 361 R HA 0.370 4.709 4.340 -0.002 0.000 0.266 361 R C -0.820 174.811 176.300 -1.115 0.000 1.051 361 R CA -0.738 54.670 56.100 -1.152 0.000 0.943 361 R CB 1.345 30.839 30.300 -1.344 0.000 1.228 361 R HN 0.472 nan 8.270 nan 0.000 0.467 362 S N 2.334 117.656 115.700 -0.631 0.000 4.139 362 S HA 0.058 4.526 4.470 -0.002 0.000 0.215 362 S C 0.112 174.686 174.600 -0.043 0.000 1.390 362 S CA 0.155 58.291 58.200 -0.107 0.000 0.885 362 S CB -0.681 62.473 63.200 -0.077 0.000 1.560 362 S HN 0.698 nan 8.310 nan 0.000 0.449 363 N N 1.509 120.166 118.700 -0.072 0.000 2.994 363 N HA -0.099 4.639 4.740 -0.002 0.000 0.246 363 N C -0.785 174.807 175.510 0.136 0.000 1.061 363 N CA 1.213 54.320 53.050 0.095 0.000 0.845 363 N CB -1.280 37.346 38.487 0.231 0.000 1.119 363 N HN 0.806 nan 8.380 nan 0.000 0.551 364 W N -1.493 119.664 121.300 -0.239 0.000 3.059 364 W HA 0.673 5.331 4.660 -0.002 0.000 0.329 364 W C -1.197 175.125 176.519 -0.328 0.000 1.246 364 W CA -0.705 56.479 57.345 -0.268 0.000 1.190 364 W CB 0.380 29.678 29.460 -0.269 0.000 1.423 364 W HN 0.021 nan 8.180 nan 0.000 0.571 365 c N 1.121 119.597 118.600 -0.207 0.000 2.898 365 c HA 0.549 5.118 4.570 -0.002 0.000 0.304 365 c C -2.286 171.737 174.090 -0.111 0.000 1.237 365 c CA -1.469 54.613 56.329 -0.412 0.000 1.529 365 c CB 2.117 44.142 42.510 -0.810 0.000 2.021 365 c HN 0.204 nan 8.230 nan 0.000 0.474 366 P HA 0.250 nan 4.420 nan 0.000 0.259 366 P C 0.753 178.112 177.300 0.098 0.000 1.211 366 P CA 1.683 64.862 63.100 0.132 0.000 0.810 366 P CB -0.237 31.535 31.700 0.120 0.000 0.815 367 G N 1.889 110.784 108.800 0.158 0.000 2.175 367 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.182 367 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.182 367 G C 0.156 175.339 174.900 0.472 0.000 1.003 367 G CA 0.092 45.389 45.100 0.330 0.000 0.666 367 G HN 0.722 nan 8.290 nan 0.000 0.506 368 S N 0.376 116.141 115.700 0.107 0.000 2.638 368 S HA 0.748 5.217 4.470 -0.002 0.000 0.298 368 S C -0.145 174.284 174.600 -0.286 0.000 1.111 368 S CA 0.193 58.456 58.200 0.104 0.000 1.027 368 S CB 2.540 65.635 63.200 -0.176 0.000 1.064 368 S HN 0.603 nan 8.310 nan 0.000 0.525 369 D N 0.279 120.411 120.400 -0.446 0.000 2.478 369 D HA 0.511 5.149 4.640 -0.002 0.000 0.263 369 D C -0.679 175.511 176.300 -0.183 0.000 1.153 369 D CA -0.904 52.755 54.000 -0.570 0.000 1.038 369 D CB 0.620 41.039 40.800 -0.635 0.000 1.120 369 D HN 0.394 nan 8.370 nan 0.000 0.564 370 V N 0.447 120.281 119.914 -0.133 0.000 2.407 370 V HA 0.228 4.346 4.120 -0.002 0.000 0.291 370 V C -0.055 176.041 176.094 0.004 0.000 1.018 370 V CA -1.010 61.272 62.300 -0.031 0.000 0.842 370 V CB 1.552 33.355 31.823 -0.033 0.000 0.996 370 V HN 0.439 nan 8.190 nan 0.000 0.426 371 V N 7.541 127.479 119.914 0.039 0.000 2.455 371 V HA 0.248 4.367 4.120 -0.002 0.000 0.273 371 V C -1.921 174.199 176.094 0.044 0.000 1.045 371 V CA -1.492 60.835 62.300 0.046 0.000 0.976 371 V CB 1.099 32.956 31.823 0.056 0.000 0.993 371 V HN 0.742 nan 8.190 nan 0.000 0.475 372 P HA 0.095 nan 4.420 nan 0.000 0.265 372 P C -0.109 177.201 177.300 0.016 0.000 1.193 372 P CA -0.047 63.067 63.100 0.023 0.000 0.765 372 P CB 0.422 32.118 31.700 -0.006 0.000 0.823 373 E N 1.947 122.168 120.200 0.035 0.000 2.390 373 E HA 0.138 4.487 4.350 -0.002 0.000 0.261 373 E C -0.025 176.556 176.600 -0.032 0.000 1.076 373 E CA 0.143 56.516 56.400 -0.044 0.000 0.905 373 E CB 0.669 30.279 29.700 -0.150 0.000 0.984 373 E HN 0.464 nan 8.360 nan 0.000 0.427 374 E N -0.042 120.117 120.200 -0.068 0.000 2.275 374 E HA 0.581 4.930 4.350 -0.002 0.000 0.270 374 E C -1.837 174.733 176.600 -0.051 0.000 0.882 374 E CA -0.728 55.642 56.400 -0.050 0.000 0.758 374 E CB 1.557 31.236 29.700 -0.034 0.000 1.195 374 E HN 0.449 nan 8.360 nan 0.000 0.419 375 A N 3.407 126.207 122.820 -0.033 0.000 2.343 375 A HA 0.551 4.870 4.320 -0.002 0.000 0.316 375 A C -1.020 176.564 177.584 -0.000 0.000 1.104 375 A CA -0.661 51.363 52.037 -0.020 0.000 0.768 375 A CB 1.559 20.550 19.000 -0.014 0.000 1.213 375 A HN 0.385 nan 8.150 nan 0.000 0.456 376 V N 4.630 124.546 119.914 0.004 0.000 2.408 376 V HA 0.125 4.244 4.120 -0.002 0.000 0.267 376 V C 0.699 176.805 176.094 0.019 0.000 1.047 376 V CA -0.183 62.127 62.300 0.016 0.000 0.937 376 V CB 0.759 32.590 31.823 0.013 0.000 0.999 376 V HN 0.840 nan 8.190 nan 0.000 0.472 377 I N 2.968 123.555 120.570 0.028 0.000 2.628 377 I HA 0.251 4.419 4.170 -0.002 0.000 0.255 377 I C 1.752 177.876 176.117 0.012 0.000 1.119 377 I CA 1.605 62.920 61.300 0.025 0.000 1.448 377 I CB -1.078 36.943 38.000 0.035 0.000 1.133 377 I HN 0.859 nan 8.210 nan 0.000 0.438 378 G N 1.602 110.412 108.800 0.017 0.000 3.127 378 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.280 378 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.280 378 G C 0.426 175.315 174.900 -0.019 0.000 1.491 378 G CA 0.397 45.500 45.100 0.005 0.000 1.029 378 G HN 0.555 nan 8.290 nan 0.000 0.582 379 T N -0.865 113.666 114.554 -0.039 0.000 2.916 379 T HA 0.806 5.155 4.350 -0.002 0.000 0.292 379 T C -0.410 174.235 174.700 -0.091 0.000 1.055 379 T CA -0.562 61.492 62.100 -0.078 0.000 1.009 379 T CB 2.403 71.232 68.868 -0.065 0.000 1.118 379 T HN 0.960 nan 8.240 nan 0.000 0.497 380 L N 0.908 122.044 121.223 -0.145 0.000 2.350 380 L HA 0.773 5.112 4.340 -0.002 0.000 0.260 380 L C 0.459 177.292 176.870 -0.062 0.000 1.015 380 L CA -1.706 53.034 54.840 -0.166 0.000 0.821 380 L CB 1.940 43.732 42.059 -0.445 0.000 1.370 380 L HN 1.007 nan 8.230 nan 0.000 0.416 381 A N 1.793 124.667 122.820 0.091 0.000 2.511 381 A HA 0.442 4.761 4.320 -0.002 0.000 0.242 381 A C -2.386 175.299 177.584 0.169 0.000 1.069 381 A CA -0.767 51.340 52.037 0.115 0.000 0.763 381 A CB -0.668 18.398 19.000 0.109 0.000 1.001 381 A HN 0.356 nan 8.150 nan 0.000 0.498 382 P HA 0.433 nan 4.420 nan 0.000 0.269 382 P C 0.835 178.130 177.300 -0.008 0.000 1.209 382 P CA 1.484 64.588 63.100 0.008 0.000 0.776 382 P CB 0.773 32.456 31.700 -0.029 0.000 0.876 383 G N -0.153 108.636 108.800 -0.019 0.000 2.384 383 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.200 383 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.200 383 G C -0.835 173.969 174.900 -0.159 0.000 1.205 383 G CA -0.532 44.515 45.100 -0.089 0.000 1.116 383 G HN 0.610 nan 8.290 nan 0.000 0.547 384 K N 0.881 121.110 120.400 -0.287 0.000 2.205 384 K HA 0.665 4.984 4.320 -0.002 0.000 0.279 384 K C -0.308 175.877 176.600 -0.691 0.000 1.027 384 K CA -0.129 55.956 56.287 -0.336 0.000 0.932 384 K CB 0.331 32.709 32.500 -0.204 0.000 1.032 384 K HN 0.789 nan 8.250 nan 0.000 0.466 385 H N 0.554 119.313 119.070 -0.519 0.000 2.946 385 H HA 0.429 4.984 4.556 -0.002 0.000 0.365 385 H C -0.625 174.408 175.328 -0.492 0.000 1.197 385 H CA -0.740 54.956 56.048 -0.586 0.000 1.131 385 H CB 2.456 31.682 29.762 -0.893 0.000 1.849 385 H HN 0.631 nan 8.280 nan 0.000 0.555 386 T N 1.971 116.527 114.554 0.003 0.000 2.823 386 T HA 0.297 4.646 4.350 -0.002 0.000 0.279 386 T C -0.899 174.096 174.700 0.492 0.000 0.998 386 T CA -0.526 61.700 62.100 0.210 0.000 0.994 386 T CB 0.767 69.709 68.868 0.123 0.000 0.960 386 T HN 0.261 nan 8.240 nan 0.000 0.448 387 F N 2.701 122.903 119.950 0.420 0.000 2.467 387 F HA 0.612 5.138 4.527 -0.002 0.000 0.336 387 F C -0.320 175.603 175.800 0.205 0.000 1.123 387 F CA -0.435 57.768 58.000 0.338 0.000 0.964 387 F CB 1.402 40.575 39.000 0.290 0.000 1.136 387 F HN 0.419 nan 8.300 nan 0.000 0.447 388 T N 5.683 119.974 114.554 -0.439 0.000 2.848 388 T HA 0.589 4.938 4.350 -0.002 0.000 0.285 388 T C -1.210 173.180 174.700 -0.516 0.000 0.995 388 T CA -0.609 61.286 62.100 -0.341 0.000 0.970 388 T CB 1.724 70.518 68.868 -0.123 0.000 0.976 388 T HN 0.342 nan 8.240 nan 0.000 0.441 389 V N 2.511 122.263 119.914 -0.269 0.000 2.448 389 V HA 0.723 4.842 4.120 -0.002 0.000 0.295 389 V C -0.144 175.953 176.094 0.005 0.000 1.025 389 V CA -0.596 61.617 62.300 -0.144 0.000 0.859 389 V CB 1.811 33.673 31.823 0.064 0.000 0.988 389 V HN 0.893 nan 8.190 nan 0.000 0.431 390 S N 5.277 120.907 115.700 -0.117 0.000 2.561 390 S HA 0.740 5.208 4.470 -0.002 0.000 0.303 390 S C -0.718 173.729 174.600 -0.256 0.000 1.110 390 S CA -0.474 57.673 58.200 -0.087 0.000 1.034 390 S CB 0.853 64.004 63.200 -0.082 0.000 1.010 390 S HN 0.588 nan 8.310 nan 0.000 0.482 391 I N 7.069 127.471 120.570 -0.280 0.000 2.862 391 I HA 0.296 4.465 4.170 -0.002 0.000 0.285 391 I C -1.787 174.189 176.117 -0.235 0.000 1.339 391 I CA -1.802 59.212 61.300 -0.477 0.000 1.002 391 I CB 1.812 39.207 38.000 -1.008 0.000 1.618 391 I HN 0.460 nan 8.210 nan 0.000 0.593 392 P HA -0.136 nan 4.420 nan 0.000 0.220 392 P C 0.787 178.062 177.300 -0.042 0.000 1.148 392 P CA 1.430 64.493 63.100 -0.062 0.000 0.803 392 P CB 0.355 32.017 31.700 -0.064 0.000 0.782 393 E N -0.520 119.637 120.200 -0.072 0.000 2.474 393 E HA 0.265 4.614 4.350 -0.002 0.000 0.195 393 E C 0.757 177.374 176.600 0.030 0.000 1.039 393 E CA -0.380 56.005 56.400 -0.025 0.000 0.881 393 E CB -0.088 29.586 29.700 -0.043 0.000 0.970 393 E HN 0.175 nan 8.360 nan 0.000 0.486 394 A N 1.576 124.411 122.820 0.025 0.000 2.531 394 A HA -0.022 4.297 4.320 -0.002 0.000 0.236 394 A C 0.127 177.838 177.584 0.212 0.000 1.062 394 A CA 0.197 52.343 52.037 0.181 0.000 0.760 394 A CB 0.191 19.292 19.000 0.169 0.000 0.995 394 A HN 0.137 nan 8.150 nan 0.000 0.501 395 Q N 0.521 120.480 119.800 0.264 0.000 2.230 395 Q HA 0.551 4.890 4.340 -0.002 0.000 0.248 395 Q C 0.255 176.378 176.000 0.205 0.000 0.915 395 Q CA -0.316 55.606 55.803 0.198 0.000 0.900 395 Q CB 1.519 30.371 28.738 0.191 0.000 1.229 395 Q HN 0.881 nan 8.270 nan 0.000 0.439 396 A N 1.535 124.443 122.820 0.147 0.000 2.272 396 A HA 0.387 4.706 4.320 -0.002 0.000 0.275 396 A C -0.168 177.480 177.584 0.106 0.000 1.096 396 A CA -0.615 51.497 52.037 0.125 0.000 0.822 396 A CB 0.556 19.606 19.000 0.082 0.000 1.088 396 A HN 0.536 nan 8.150 nan 0.000 0.495 397 V N 1.544 121.509 119.914 0.085 0.000 2.585 397 V HA 0.176 4.295 4.120 -0.002 0.000 0.296 397 V C -0.208 175.892 176.094 0.010 0.000 1.035 397 V CA 0.740 63.065 62.300 0.041 0.000 1.084 397 V CB 0.872 32.718 31.823 0.038 0.000 0.953 397 V HN 0.880 nan 8.190 nan 0.000 0.483 398 D N 3.783 124.164 120.400 -0.031 0.000 2.358 398 D HA 0.525 5.164 4.640 -0.002 0.000 0.253 398 D C 0.511 176.765 176.300 -0.076 0.000 1.288 398 D CA 0.778 54.753 54.000 -0.042 0.000 0.950 398 D CB 0.985 41.763 40.800 -0.037 0.000 1.197 398 D HN 0.768 nan 8.370 nan 0.000 0.550 399 G N 4.597 113.364 108.800 -0.054 0.000 2.602 399 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.310 399 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.310 399 G C 0.878 175.732 174.900 -0.077 0.000 1.183 399 G CA 0.610 45.675 45.100 -0.058 0.000 0.979 399 G HN 0.698 nan 8.290 nan 0.000 0.545 400 N N 1.462 120.105 118.700 -0.095 0.000 2.398 400 N HA 0.085 4.824 4.740 -0.002 0.000 0.188 400 N C 0.397 175.805 175.510 -0.169 0.000 1.122 400 N CA 0.743 53.730 53.050 -0.106 0.000 0.866 400 N CB 0.140 38.580 38.487 -0.077 0.000 0.970 400 N HN 0.685 nan 8.380 nan 0.000 0.462 401 K N 1.240 121.487 120.400 -0.255 0.000 2.250 401 K HA 0.246 4.565 4.320 -0.002 0.000 0.285 401 K C -0.185 176.279 176.600 -0.227 0.000 1.097 401 K CA -0.171 55.811 56.287 -0.509 0.000 0.913 401 K CB 0.810 32.837 32.500 -0.789 0.000 1.179 401 K HN 0.153 nan 8.250 nan 0.000 0.462 402 L N 3.533 124.685 121.223 -0.118 0.000 2.865 402 L HA 0.137 4.476 4.340 -0.002 0.000 0.233 402 L C -0.023 176.874 176.870 0.044 0.000 1.320 402 L CA -0.592 54.142 54.840 -0.176 0.000 1.225 402 L CB -0.712 41.040 42.059 -0.512 0.000 1.542 402 L HN 0.468 nan 8.230 nan 0.000 0.432 403 N N 3.000 121.793 118.700 0.156 0.000 2.412 403 N HA 0.096 4.835 4.740 -0.002 0.000 0.254 403 N C -0.220 175.425 175.510 0.225 0.000 1.232 403 N CA 0.628 53.774 53.050 0.160 0.000 0.880 403 N CB 0.553 39.165 38.487 0.208 0.000 1.076 403 N HN 0.484 nan 8.380 nan 0.000 0.458 404 H N -1.047 118.022 119.070 -0.002 0.000 2.904 404 H HA 0.289 4.843 4.556 -0.002 0.000 0.290 404 H C -1.823 173.475 175.328 -0.050 0.000 1.437 404 H CA -0.841 55.287 56.048 0.133 0.000 1.147 404 H CB 0.305 30.163 29.762 0.161 0.000 1.824 404 H HN 0.441 nan 8.280 nan 0.000 0.505 405 W N 1.257 122.788 121.300 0.385 0.000 2.647 405 W HA 0.522 5.180 4.660 -0.003 0.000 0.328 405 W C -0.627 176.086 176.519 0.324 0.000 1.018 405 W CA -0.669 56.827 57.345 0.253 0.000 1.245 405 W CB 1.658 31.167 29.460 0.081 0.000 1.356 405 W HN 0.319 nan 8.180 nan 0.000 0.443 406 L N 4.964 126.419 121.223 0.386 0.000 2.295 406 L HA 0.468 4.807 4.340 -0.002 0.000 0.288 406 L C -0.282 176.681 176.870 0.155 0.000 1.079 406 L CA -0.632 54.349 54.840 0.235 0.000 0.830 406 L CB 0.013 42.118 42.059 0.077 0.000 1.200 406 L HN 0.086 nan 8.230 nan 0.000 0.438 407 V N 2.511 122.521 119.914 0.160 0.000 2.531 407 V HA 0.540 4.659 4.120 -0.002 0.000 0.301 407 V C -0.116 176.008 176.094 0.049 0.000 1.034 407 V CA -0.454 61.871 62.300 0.041 0.000 0.865 407 V CB 2.046 33.949 31.823 0.134 0.000 0.995 407 V HN 0.814 nan 8.190 nan 0.000 0.424 408 S N 3.498 119.172 115.700 -0.044 0.000 2.549 408 S HA 0.986 5.454 4.470 -0.002 0.000 0.280 408 S C -0.756 173.862 174.600 0.028 0.000 1.109 408 S CA -0.085 58.145 58.200 0.049 0.000 0.905 408 S CB 2.354 65.603 63.200 0.081 0.000 1.081 408 S HN 1.744 nan 8.310 nan 0.000 0.477 409 A N 1.632 124.517 122.820 0.108 0.000 2.604 409 A HA 0.881 5.200 4.320 -0.002 0.000 0.295 409 A C -1.553 176.028 177.584 -0.005 0.000 1.067 409 A CA -0.862 51.191 52.037 0.027 0.000 0.683 409 A CB 0.993 20.130 19.000 0.229 0.000 1.281 409 A HN 1.983 nan 8.150 nan 0.000 0.407 410 Y N -1.292 118.919 120.300 -0.148 0.000 2.656 410 Y HA 0.772 5.321 4.550 -0.002 0.000 0.334 410 Y C -1.638 174.127 175.900 -0.226 0.000 1.179 410 Y CA -1.427 56.536 58.100 -0.228 0.000 1.050 410 Y CB 0.884 39.239 38.460 -0.174 0.000 1.308 410 Y HN 0.576 nan 8.280 nan 0.000 0.456 411 L N 2.633 123.840 121.223 -0.028 0.000 2.331 411 L HA 0.857 5.196 4.340 -0.002 0.000 0.275 411 L C -0.854 176.052 176.870 0.060 0.000 1.022 411 L CA -1.370 53.470 54.840 0.001 0.000 0.812 411 L CB 1.905 43.987 42.059 0.039 0.000 1.257 411 L HN 0.597 nan 8.230 nan 0.000 0.435 412 V N 0.675 120.660 119.914 0.118 0.000 2.823 412 V HA 0.631 4.750 4.120 -0.002 0.000 0.312 412 V C -1.072 175.158 176.094 0.227 0.000 1.072 412 V CA -0.527 61.803 62.300 0.050 0.000 0.937 412 V CB 1.790 33.673 31.823 0.100 0.000 1.013 412 V HN 0.922 nan 8.190 nan 0.000 0.430 413 W N 1.916 123.287 121.300 0.118 0.000 2.937 413 W HA 0.797 5.456 4.660 -0.003 0.000 0.360 413 W C -1.513 175.065 176.519 0.098 0.000 1.215 413 W CA -0.972 56.429 57.345 0.093 0.000 1.183 413 W CB 0.848 30.357 29.460 0.081 0.000 1.458 413 W HN 0.472 nan 8.180 nan 0.000 0.574 414 E N 1.202 121.699 120.200 0.495 0.000 2.207 414 E HA 0.419 4.768 4.350 -0.002 0.000 0.270 414 E C -0.409 176.420 176.600 0.382 0.000 0.927 414 E CA -0.845 55.756 56.400 0.335 0.000 0.799 414 E CB 2.203 32.013 29.700 0.184 0.000 1.172 414 E HN 0.401 nan 8.360 nan 0.000 0.404 415 E N 0.000 120.371 120.200 0.285 0.000 2.725 415 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 415 E CA 0.000 56.529 56.400 0.214 0.000 0.976 415 E CB 0.000 29.828 29.700 0.213 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440