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 1dsg_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AGALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.662 176.870 -0.347 0.000 1.165 4 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 4 L CB 0.000 41.934 42.059 -0.207 0.000 0.961 5 V N 2.028 121.755 119.914 -0.311 0.000 2.532 5 V HA 0.410 4.405 4.120 -0.207 0.000 0.295 5 V C -0.417 175.416 176.094 -0.435 0.000 1.041 5 V CA -0.279 61.831 62.300 -0.317 0.000 0.926 5 V CB 1.832 33.554 31.823 -0.169 0.000 0.992 5 V HN 0.558 nan 8.190 nan 0.000 0.457 6 H N 2.234 121.096 119.070 -0.346 0.000 2.792 6 H HA 0.503 4.935 4.556 -0.207 0.000 0.298 6 H C -0.661 174.330 175.328 -0.562 0.000 1.042 6 H CA -0.679 54.940 56.048 -0.714 0.000 1.300 6 H CB 1.496 30.541 29.762 -1.194 0.000 1.431 6 H HN 0.451 nan 8.280 nan 0.000 0.496 7 V N 2.391 122.182 119.914 -0.205 0.000 2.465 7 V HA 0.382 4.378 4.120 -0.207 0.000 0.279 7 V C 0.692 176.785 176.094 -0.001 0.000 1.045 7 V CA -0.817 61.415 62.300 -0.114 0.000 0.938 7 V CB 1.206 33.004 31.823 -0.042 0.000 0.986 7 V HN 0.842 nan 8.190 nan 0.000 0.467 8 A N 3.711 126.464 122.820 -0.112 0.000 2.425 8 A HA 0.552 4.748 4.320 -0.207 0.000 0.249 8 A C 0.410 178.021 177.584 0.045 0.000 1.084 8 A CA 0.039 52.046 52.037 -0.051 0.000 0.781 8 A CB 0.534 19.345 19.000 -0.315 0.000 1.019 8 A HN 0.908 nan 8.150 nan 0.000 0.490 9 S N 2.333 118.079 115.700 0.077 0.000 2.789 9 S HA 0.438 4.784 4.470 -0.207 0.000 0.286 9 S C -0.528 174.139 174.600 0.112 0.000 1.153 9 S CA -0.614 57.640 58.200 0.090 0.000 1.084 9 S CB 0.336 63.592 63.200 0.094 0.000 1.036 9 S HN 0.792 nan 8.310 nan 0.000 0.484 10 V N 4.789 124.784 119.914 0.134 0.000 2.694 10 V HA 0.042 4.038 4.120 -0.207 0.000 0.306 10 V C 0.536 176.754 176.094 0.207 0.000 1.054 10 V CA 0.074 62.496 62.300 0.202 0.000 1.161 10 V CB -0.209 31.742 31.823 0.212 0.000 0.916 10 V HN 0.826 nan 8.190 nan 0.000 0.490 11 E N 3.080 123.460 120.200 0.299 0.000 2.465 11 E HA 0.069 4.295 4.350 -0.207 0.000 0.260 11 E C 0.133 176.818 176.600 0.142 0.000 0.980 11 E CA -0.046 56.512 56.400 0.263 0.000 0.927 11 E CB 0.129 30.094 29.700 0.441 0.000 0.934 11 E HN 0.530 nan 8.360 nan 0.000 0.459 12 K N 1.846 122.298 120.400 0.086 0.000 2.466 12 K HA 0.016 4.212 4.320 -0.207 0.000 0.278 12 K C 1.128 177.703 176.600 -0.042 0.000 1.048 12 K CA 1.191 57.496 56.287 0.030 0.000 1.088 12 K CB -0.271 32.243 32.500 0.024 0.000 0.884 12 K HN 0.691 nan 8.250 nan 0.000 0.478 13 G N 3.517 112.302 108.800 -0.025 0.000 2.257 13 G HA2 -0.328 3.508 3.960 -0.207 0.000 0.267 13 G HA3 -0.328 3.508 3.960 -0.207 0.000 0.267 13 G C 0.057 174.888 174.900 -0.115 0.000 0.984 13 G CA 0.573 45.637 45.100 -0.060 0.000 0.626 13 G HN 0.623 nan 8.290 nan 0.000 0.540 14 R N 0.803 121.197 120.500 -0.177 0.000 2.726 14 R HA 0.674 4.890 4.340 -0.207 0.000 0.272 14 R C 0.628 176.896 176.300 -0.054 0.000 1.097 14 R CA 0.685 56.593 56.100 -0.321 0.000 1.198 14 R CB 0.409 30.291 30.300 -0.698 0.000 1.114 14 R HN 1.008 nan 8.270 nan 0.000 0.550 15 S N -1.649 114.006 115.700 -0.074 0.000 2.724 15 S HA 0.087 4.433 4.470 -0.207 0.000 0.278 15 S C 0.563 175.201 174.600 0.062 0.000 1.190 15 S CA -0.725 57.568 58.200 0.155 0.000 0.860 15 S CB 0.251 63.521 63.200 0.117 0.000 1.206 15 S HN 0.686 nan 8.310 nan 0.000 0.507 16 Y N 2.279 122.468 120.300 -0.185 0.000 2.069 16 Y HA -0.269 4.335 4.550 0.090 0.000 0.278 16 Y C 2.076 177.882 175.900 -0.157 0.000 1.175 16 Y CA 2.956 60.732 58.100 -0.539 0.000 1.134 16 Y CB -0.913 37.321 38.460 -0.376 0.000 0.965 16 Y HN 0.830 nan 8.280 nan 0.000 0.498 17 E N 0.490 120.617 120.200 -0.121 0.000 2.086 17 E HA -0.252 3.973 4.350 -0.207 0.000 0.200 17 E C 1.905 178.366 176.600 -0.232 0.000 1.012 17 E CA 1.809 58.105 56.400 -0.173 0.000 0.812 17 E CB -0.640 29.041 29.700 -0.032 0.000 0.743 17 E HN 0.601 nan 8.360 nan 0.000 0.453 18 D N -0.194 120.051 120.400 -0.259 0.000 2.116 18 D HA -0.165 4.351 4.640 -0.207 0.000 0.193 18 D C 1.810 177.935 176.300 -0.290 0.000 0.998 18 D CA 1.190 54.982 54.000 -0.348 0.000 0.836 18 D CB -0.236 40.129 40.800 -0.726 0.000 0.951 18 D HN 0.182 nan 8.370 nan 0.000 0.449 19 F N 0.709 120.620 119.950 -0.066 0.000 2.259 19 F HA -0.069 4.316 4.527 -0.237 0.000 0.298 19 F C 2.659 178.188 175.800 -0.452 0.000 1.088 19 F CA 0.491 58.417 58.000 -0.123 0.000 1.358 19 F CB -0.543 38.552 39.000 0.157 0.000 1.040 19 F HN -0.137 nan 8.300 nan 0.000 0.505 20 Q N 1.055 120.672 119.800 -0.305 0.000 2.124 20 Q HA -0.179 4.036 4.340 -0.207 0.000 0.202 20 Q C 2.026 177.861 176.000 -0.275 0.000 0.977 20 Q CA 1.689 57.255 55.803 -0.394 0.000 0.850 20 Q CB -0.204 28.254 28.738 -0.467 0.000 0.901 20 Q HN 0.238 nan 8.270 nan 0.000 0.429 21 K N -0.731 119.524 120.400 -0.242 0.000 2.044 21 K HA -0.164 4.031 4.320 -0.207 0.000 0.210 21 K C 1.952 178.314 176.600 -0.397 0.000 1.049 21 K CA 1.778 57.948 56.287 -0.194 0.000 0.927 21 K CB -0.231 32.214 32.500 -0.092 0.000 0.713 21 K HN 0.144 nan 8.250 nan 0.000 0.443 22 V N 0.466 119.981 119.914 -0.666 0.000 2.307 22 V HA -0.266 3.730 4.120 -0.207 0.000 0.245 22 V C 2.021 177.829 176.094 -0.476 0.000 1.045 22 V CA 1.702 63.488 62.300 -0.858 0.000 1.024 22 V CB -0.717 30.630 31.823 -0.794 0.000 0.651 22 V HN 0.266 nan 8.190 nan 0.000 0.449 23 Y N 1.784 121.723 120.300 -0.600 0.000 2.002 23 Y HA -0.378 4.058 4.550 -0.190 0.000 0.268 23 Y C 2.507 178.228 175.900 -0.298 0.000 1.177 23 Y CA 2.411 60.192 58.100 -0.533 0.000 1.111 23 Y CB -0.792 37.233 38.460 -0.725 0.000 0.952 23 Y HN 0.295 nan 8.280 nan 0.000 0.491 24 N N -0.311 118.409 118.700 0.035 0.000 2.060 24 N HA -0.312 4.304 4.740 -0.207 0.000 0.195 24 N C 1.947 177.438 175.510 -0.031 0.000 1.028 24 N CA 1.028 54.108 53.050 0.050 0.000 0.861 24 N CB -0.440 38.075 38.487 0.047 0.000 1.029 24 N HN 0.535 nan 8.380 nan 0.000 0.428 25 A N 1.485 124.276 122.820 -0.048 0.000 1.883 25 A HA -0.151 4.045 4.320 -0.207 0.000 0.217 25 A C 2.146 179.682 177.584 -0.081 0.000 1.186 25 A CA 1.192 53.222 52.037 -0.011 0.000 0.624 25 A CB -0.708 18.370 19.000 0.130 0.000 0.822 25 A HN 0.226 nan 8.150 nan 0.000 0.444 26 I N -0.324 120.155 120.570 -0.151 0.000 2.226 26 I HA -0.287 3.759 4.170 -0.207 0.000 0.245 26 I C 2.985 179.055 176.117 -0.078 0.000 1.100 26 I CA 1.058 62.289 61.300 -0.114 0.000 1.374 26 I CB -0.448 37.437 38.000 -0.191 0.000 1.057 26 I HN 0.371 nan 8.210 nan 0.000 0.413 27 A N 0.919 123.620 122.820 -0.199 0.000 1.877 27 A HA -0.186 4.010 4.320 -0.207 0.000 0.216 27 A C 2.201 179.779 177.584 -0.009 0.000 1.186 27 A CA 1.431 53.383 52.037 -0.141 0.000 0.620 27 A CB -0.707 18.202 19.000 -0.151 0.000 0.822 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 L N -0.018 121.204 121.223 -0.002 0.000 2.012 28 L HA -0.152 4.064 4.340 -0.207 0.000 0.210 28 L C 2.394 179.288 176.870 0.040 0.000 1.073 28 L CA 2.439 57.293 54.840 0.023 0.000 0.748 28 L CB -1.005 41.061 42.059 0.012 0.000 0.891 28 L HN 0.568 nan 8.230 nan 0.000 0.431 29 K N -0.746 119.667 120.400 0.022 0.000 2.288 29 K HA -0.116 4.079 4.320 -0.207 0.000 0.201 29 K C 2.169 178.921 176.600 0.253 0.000 1.048 29 K CA 0.688 56.989 56.287 0.023 0.000 0.956 29 K CB 0.020 32.368 32.500 -0.253 0.000 0.746 29 K HN 0.250 nan 8.250 nan 0.000 0.461 30 L N 0.387 121.797 121.223 0.311 0.000 2.141 30 L HA -0.109 4.107 4.340 -0.207 0.000 0.209 30 L C 2.731 179.712 176.870 0.185 0.000 1.094 30 L CA 0.913 55.912 54.840 0.266 0.000 0.763 30 L CB -0.192 41.934 42.059 0.113 0.000 0.908 30 L HN 0.231 nan 8.230 nan 0.000 0.437 31 R N -0.164 120.418 120.500 0.137 0.000 2.057 31 R HA -0.164 4.052 4.340 -0.207 0.000 0.229 31 R C 2.061 178.437 176.300 0.127 0.000 1.136 31 R CA 1.368 57.536 56.100 0.113 0.000 0.952 31 R CB 0.104 30.453 30.300 0.082 0.000 0.848 31 R HN 0.158 nan 8.270 nan 0.000 0.430 32 E N 0.294 120.566 120.200 0.120 0.000 2.216 32 E HA -0.077 4.149 4.350 -0.207 0.000 0.192 32 E C -0.314 176.373 176.600 0.146 0.000 0.988 32 E CA 0.839 57.304 56.400 0.109 0.000 0.834 32 E CB 0.215 29.956 29.700 0.068 0.000 0.772 32 E HN 0.200 nan 8.360 nan 0.000 0.479 33 D N 0.506 121.034 120.400 0.213 0.000 2.943 33 D HA 0.007 4.523 4.640 -0.207 0.000 0.249 33 D C 0.000 176.467 176.300 0.278 0.000 1.231 33 D CA 0.051 54.225 54.000 0.290 0.000 0.979 33 D CB 0.100 41.183 40.800 0.472 0.000 1.053 33 D HN 0.248 nan 8.370 nan 0.000 0.504 34 D N -0.202 120.310 120.400 0.187 0.000 2.333 34 D HA -0.123 4.393 4.640 -0.207 0.000 0.208 34 D C 1.116 177.447 176.300 0.051 0.000 0.984 34 D CA 0.316 54.416 54.000 0.167 0.000 0.873 34 D CB 0.339 41.269 40.800 0.215 0.000 0.935 34 D HN 0.308 nan 8.370 nan 0.000 0.521 35 E N 0.916 121.032 120.200 -0.141 0.000 2.216 35 E HA -0.161 4.065 4.350 -0.207 0.000 0.192 35 E C 0.788 177.033 176.600 -0.592 0.000 0.988 35 E CA -0.196 55.698 56.400 -0.844 0.000 0.834 35 E CB -1.139 28.149 29.700 -0.686 0.000 0.772 35 E HN 0.390 nan 8.360 nan 0.000 0.479 36 Y N 3.563 123.632 120.300 -0.385 0.000 2.993 36 Y HA -0.147 4.279 4.550 -0.206 0.000 0.340 36 Y C 0.313 176.010 175.900 -0.339 0.000 1.273 36 Y CA 0.865 58.724 58.100 -0.402 0.000 1.545 36 Y CB 0.149 38.162 38.460 -0.746 0.000 1.275 36 Y HN -0.008 nan 8.280 nan 0.000 0.617 37 D N 5.109 124.813 120.400 -1.160 0.000 2.735 37 D HA -0.325 4.191 4.640 -0.207 0.000 0.235 37 D C -0.196 175.899 176.300 -0.341 0.000 1.175 37 D CA 1.502 55.022 54.000 -0.801 0.000 0.683 37 D CB -1.321 38.964 40.800 -0.860 0.000 1.008 37 D HN 0.829 nan 8.370 nan 0.000 0.416 38 N N 0.334 118.877 118.700 -0.263 0.000 2.740 38 N HA -0.299 4.317 4.740 -0.207 0.000 0.248 38 N C -0.249 175.308 175.510 0.079 0.000 1.062 38 N CA 1.210 54.220 53.050 -0.067 0.000 0.704 38 N CB -1.063 37.416 38.487 -0.013 0.000 0.968 38 N HN 0.624 nan 8.380 nan 0.000 0.547 39 Y N -3.170 117.092 120.300 -0.063 0.000 4.490 39 Y HA -0.292 4.133 4.550 -0.208 0.000 0.233 39 Y C 1.623 177.514 175.900 -0.014 0.000 1.101 39 Y CA 0.951 59.040 58.100 -0.018 0.000 2.010 39 Y CB -2.010 36.449 38.460 -0.001 0.000 1.622 39 Y HN 0.406 nan 8.280 nan 0.000 0.675 40 I N -0.534 120.052 120.570 0.026 0.000 2.406 40 I HA 0.084 4.130 4.170 -0.207 0.000 0.249 40 I C 1.713 177.864 176.117 0.056 0.000 1.122 40 I CA 1.403 62.725 61.300 0.038 0.000 1.431 40 I CB -0.258 37.744 38.000 0.004 0.000 1.087 40 I HN 0.547 nan 8.210 nan 0.000 0.424 41 G N -0.560 108.262 108.800 0.037 0.000 2.655 41 G HA2 -0.270 3.566 3.960 -0.207 0.000 0.680 41 G HA3 -0.270 3.566 3.960 -0.207 0.000 0.680 41 G C -0.351 174.586 174.900 0.062 0.000 1.302 41 G CA -0.414 44.726 45.100 0.068 0.000 0.872 41 G HN 0.106 nan 8.290 nan 0.000 0.540 42 Y N 1.598 121.879 120.300 -0.032 0.000 2.466 42 Y HA 0.270 4.696 4.550 -0.207 0.000 0.272 42 Y C 2.685 178.431 175.900 -0.257 0.000 1.169 42 Y CA 1.250 59.178 58.100 -0.287 0.000 1.285 42 Y CB 0.297 38.221 38.460 -0.893 0.000 1.078 42 Y HN 0.810 nan 8.280 nan 0.000 0.523 43 G N 1.852 110.644 108.800 -0.014 0.000 2.545 43 G HA2 -0.260 3.576 3.960 -0.207 0.000 0.217 43 G HA3 -0.260 3.576 3.960 -0.207 0.000 0.217 43 G C -0.597 174.311 174.900 0.013 0.000 1.218 43 G CA 0.991 46.079 45.100 -0.020 0.000 0.787 43 G HN 0.248 nan 8.290 nan 0.000 0.571 44 P HA -0.052 nan 4.420 nan 0.000 0.216 44 P C 2.081 179.437 177.300 0.093 0.000 1.150 44 P CA 0.739 63.886 63.100 0.079 0.000 0.837 44 P CB -0.141 31.627 31.700 0.112 0.000 0.786 45 V N -0.642 119.328 119.914 0.093 0.000 2.515 45 V HA -0.173 3.823 4.120 -0.207 0.000 0.250 45 V C 2.109 178.223 176.094 0.033 0.000 1.058 45 V CA 1.452 63.800 62.300 0.080 0.000 1.064 45 V CB -1.031 30.859 31.823 0.111 0.000 0.675 45 V HN -0.004 nan 8.190 nan 0.000 0.461 46 L N -0.023 121.196 121.223 -0.007 0.000 2.083 46 L HA -0.108 4.108 4.340 -0.207 0.000 0.209 46 L C 2.635 179.557 176.870 0.086 0.000 1.083 46 L CA 1.881 56.714 54.840 -0.011 0.000 0.752 46 L CB -0.651 41.358 42.059 -0.084 0.000 0.899 46 L HN 0.487 nan 8.230 nan 0.000 0.433 47 V N -1.130 118.856 119.914 0.121 0.000 2.591 47 V HA -0.185 3.810 4.120 -0.207 0.000 0.249 47 V C 2.588 178.868 176.094 0.309 0.000 1.053 47 V CA 1.480 63.923 62.300 0.239 0.000 1.068 47 V CB -0.490 31.430 31.823 0.161 0.000 0.689 47 V HN 0.451 nan 8.190 nan 0.000 0.462 48 R N -0.087 120.550 120.500 0.228 0.000 2.081 48 R HA -0.132 4.083 4.340 -0.207 0.000 0.235 48 R C 2.233 178.664 176.300 0.217 0.000 1.131 48 R CA 2.210 58.495 56.100 0.308 0.000 0.960 48 R CB -0.543 29.859 30.300 0.169 0.000 0.856 48 R HN 0.592 nan 8.270 nan 0.000 0.436 49 L N 0.503 121.752 121.223 0.043 0.000 2.083 49 L HA 0.008 4.224 4.340 -0.207 0.000 0.209 49 L C 2.202 179.064 176.870 -0.013 0.000 1.083 49 L CA 2.138 56.907 54.840 -0.118 0.000 0.752 49 L CB -0.532 41.415 42.059 -0.186 0.000 0.899 49 L HN 0.249 nan 8.230 nan 0.000 0.433 50 A N -0.477 122.437 122.820 0.156 0.000 1.968 50 A HA -0.198 3.998 4.320 -0.207 0.000 0.217 50 A C 2.203 179.947 177.584 0.266 0.000 1.169 50 A CA 1.272 53.431 52.037 0.204 0.000 0.638 50 A CB -1.211 17.945 19.000 0.259 0.000 0.812 50 A HN 0.835 nan 8.150 nan 0.000 0.446 51 W N -0.177 121.263 121.300 0.233 0.000 2.409 51 W HA -0.129 4.406 4.660 -0.209 0.000 0.299 51 W C 1.644 178.293 176.519 0.215 0.000 1.203 51 W CA 1.535 59.036 57.345 0.260 0.000 1.298 51 W CB -0.691 28.975 29.460 0.343 0.000 1.127 51 W HN 0.536 nan 8.180 nan 0.000 0.528 52 H N 1.428 120.227 119.070 -0.452 0.000 2.457 52 H HA -0.135 4.296 4.556 -0.208 0.000 0.294 52 H C 2.137 177.245 175.328 -0.366 0.000 1.064 52 H CA 2.050 57.728 56.048 -0.618 0.000 1.330 52 H CB 0.122 29.654 29.762 -0.385 0.000 1.395 52 H HN 0.344 nan 8.280 nan 0.000 0.541 53 I N -1.900 118.603 120.570 -0.111 0.000 3.251 53 I HA 0.027 4.072 4.170 -0.207 0.000 0.277 53 I C 1.706 177.832 176.117 0.014 0.000 1.268 53 I CA 0.606 61.888 61.300 -0.030 0.000 1.449 53 I CB 0.334 38.361 38.000 0.044 0.000 1.083 53 I HN -0.099 nan 8.210 nan 0.000 0.464 54 S N 1.181 116.869 115.700 -0.020 0.000 2.483 54 S HA 0.221 4.567 4.470 -0.207 0.000 0.221 54 S C 1.956 176.561 174.600 0.008 0.000 1.030 54 S CA 0.491 58.705 58.200 0.023 0.000 0.925 54 S CB -0.095 63.136 63.200 0.053 0.000 0.795 54 S HN 0.629 nan 8.310 nan 0.000 0.511 55 G N 2.186 110.854 108.800 -0.219 0.000 2.708 55 G HA2 -0.104 3.732 3.960 -0.207 0.000 0.210 55 G HA3 -0.104 3.732 3.960 -0.207 0.000 0.210 55 G C 1.266 176.063 174.900 -0.171 0.000 1.141 55 G CA 1.307 46.188 45.100 -0.365 0.000 0.788 55 G HN 0.604 nan 8.290 nan 0.000 0.531 56 T N -3.878 110.637 114.554 -0.065 0.000 3.129 56 T HA 0.052 4.278 4.350 -0.207 0.000 0.251 56 T C 0.651 175.408 174.700 0.096 0.000 1.117 56 T CA -0.774 61.330 62.100 0.005 0.000 1.034 56 T CB -0.077 68.812 68.868 0.036 0.000 0.968 56 T HN 0.188 nan 8.240 nan 0.000 0.526 57 W N 2.955 124.217 121.300 -0.063 0.000 2.190 57 W HA 0.460 4.999 4.660 -0.202 0.000 0.330 57 W C -0.693 175.787 176.519 -0.066 0.000 1.299 57 W CA -0.723 56.601 57.345 -0.034 0.000 1.215 57 W CB 0.546 29.997 29.460 -0.015 0.000 1.147 57 W HN 0.023 nan 8.180 nan 0.000 0.563 58 D N 5.067 125.052 120.400 -0.691 0.000 2.471 58 D HA 0.077 4.593 4.640 -0.207 0.000 0.245 58 D C 0.988 176.561 176.300 -1.213 0.000 1.116 58 D CA -0.392 53.177 54.000 -0.718 0.000 0.853 58 D CB 1.257 41.866 40.800 -0.318 0.000 1.123 58 D HN 0.583 nan 8.370 nan 0.000 0.540 59 K N 2.782 122.315 120.400 -1.445 0.000 2.209 59 K HA -0.183 4.013 4.320 -0.207 0.000 0.204 59 K C 0.744 176.908 176.600 -0.726 0.000 1.048 59 K CA 1.292 56.746 56.287 -1.389 0.000 0.940 59 K CB -0.173 31.748 32.500 -0.965 0.000 0.729 59 K HN 0.401 nan 8.250 nan 0.000 0.451 60 H N 1.213 120.034 119.070 -0.415 0.000 2.357 60 H HA -0.075 4.358 4.556 -0.206 0.000 0.301 60 H C 0.875 176.081 175.328 -0.203 0.000 1.082 60 H CA 1.747 57.650 56.048 -0.242 0.000 1.342 60 H CB 0.041 29.687 29.762 -0.193 0.000 1.389 60 H HN 0.692 nan 8.280 nan 0.000 0.511 61 D N -2.082 118.244 120.400 -0.124 0.000 2.500 61 D HA 0.028 4.543 4.640 -0.207 0.000 0.217 61 D C -0.016 176.223 176.300 -0.102 0.000 1.159 61 D CA -0.260 53.685 54.000 -0.092 0.000 0.828 61 D CB -0.219 40.543 40.800 -0.063 0.000 1.039 61 D HN 0.066 nan 8.370 nan 0.000 0.512 62 N N 0.656 119.254 118.700 -0.170 0.000 2.740 62 N HA -0.166 4.449 4.740 -0.207 0.000 0.248 62 N C -0.949 174.634 175.510 0.123 0.000 1.062 62 N CA 1.235 54.303 53.050 0.029 0.000 0.704 62 N CB -1.647 36.891 38.487 0.085 0.000 0.968 62 N HN 0.575 nan 8.380 nan 0.000 0.547 63 T N -2.368 112.184 114.554 -0.003 0.000 2.928 63 T HA 0.736 4.962 4.350 -0.207 0.000 0.284 63 T C 1.103 175.914 174.700 0.185 0.000 1.008 63 T CA 0.214 62.380 62.100 0.110 0.000 1.057 63 T CB 1.874 70.760 68.868 0.030 0.000 1.018 63 T HN 1.031 nan 8.240 nan 0.000 0.493 64 G N 0.519 109.466 108.800 0.247 0.000 2.645 64 G HA2 0.368 4.203 3.960 -0.207 0.000 0.239 64 G HA3 0.368 4.203 3.960 -0.207 0.000 0.239 64 G C 0.269 175.398 174.900 0.383 0.000 1.331 64 G CA -0.028 45.226 45.100 0.258 0.000 0.890 64 G HN 2.744 nan 8.290 nan 0.000 0.572 65 G N -2.933 106.044 108.800 0.295 0.000 2.661 65 G HA2 0.361 4.197 3.960 -0.207 0.000 0.685 65 G HA3 0.361 4.197 3.960 -0.207 0.000 0.685 65 G C 0.987 175.954 174.900 0.111 0.000 1.298 65 G CA 0.934 46.139 45.100 0.175 0.000 0.855 65 G HN 2.447 nan 8.290 nan 0.000 0.560 66 S N -1.149 114.580 115.700 0.049 0.000 2.607 66 S HA 0.016 4.361 4.470 -0.207 0.000 0.224 66 S C 1.676 176.305 174.600 0.050 0.000 0.969 66 S CA 1.396 59.642 58.200 0.077 0.000 0.927 66 S CB -0.159 63.074 63.200 0.055 0.000 0.772 66 S HN 1.209 nan 8.310 nan 0.000 0.533 67 Y N 2.843 123.074 120.300 -0.115 0.000 2.128 67 Y HA 0.038 4.463 4.550 -0.209 0.000 0.284 67 Y C 2.287 178.104 175.900 -0.138 0.000 1.154 67 Y CA 1.631 59.609 58.100 -0.203 0.000 1.149 67 Y CB -0.833 37.356 38.460 -0.451 0.000 0.976 67 Y HN 0.359 nan 8.280 nan 0.000 0.505 68 G N -1.720 107.051 108.800 -0.048 0.000 2.838 68 G HA2 0.217 4.053 3.960 -0.207 0.000 0.210 68 G HA3 0.217 4.053 3.960 -0.207 0.000 0.210 68 G C 1.084 176.016 174.900 0.053 0.000 1.153 68 G CA 0.198 45.288 45.100 -0.018 0.000 0.778 68 G HN 0.838 nan 8.290 nan 0.000 0.539 69 G N 0.843 109.708 108.800 0.109 0.000 2.338 69 G HA2 -0.254 3.581 3.960 -0.207 0.000 0.296 69 G HA3 -0.254 3.581 3.960 -0.207 0.000 0.296 69 G C 0.880 175.947 174.900 0.279 0.000 1.040 69 G CA 1.048 46.279 45.100 0.218 0.000 1.004 69 G HN 1.083 nan 8.290 nan 0.000 0.509 70 T N -3.127 111.630 114.554 0.338 0.000 3.188 70 T HA 0.152 4.377 4.350 -0.207 0.000 0.250 70 T C 1.566 176.489 174.700 0.371 0.000 1.077 70 T CA 0.828 63.194 62.100 0.444 0.000 0.967 70 T CB 0.025 69.240 68.868 0.578 0.000 1.006 70 T HN 0.716 nan 8.240 nan 0.000 0.552 71 Y N 3.182 123.609 120.300 0.212 0.000 2.571 71 Y HA 0.064 4.490 4.550 -0.207 0.000 0.294 71 Y C 2.222 178.153 175.900 0.052 0.000 1.141 71 Y CA 0.215 58.382 58.100 0.110 0.000 1.308 71 Y CB -0.184 38.257 38.460 -0.032 0.000 1.002 71 Y HN 0.267 nan 8.280 nan 0.000 0.551 72 R N -0.952 119.446 120.500 -0.169 0.000 2.316 72 R HA 0.003 4.219 4.340 -0.207 0.000 0.202 72 R C -0.762 175.188 176.300 -0.585 0.000 1.029 72 R CA 0.210 56.039 56.100 -0.452 0.000 1.018 72 R CB -0.667 29.478 30.300 -0.260 0.000 0.888 72 R HN 0.190 nan 8.270 nan 0.000 0.471 73 F N 1.448 121.339 119.950 -0.098 0.000 2.421 73 F HA 0.283 4.686 4.527 -0.207 0.000 0.337 73 F C 1.339 177.096 175.800 -0.072 0.000 1.105 73 F CA -1.463 56.490 58.000 -0.078 0.000 1.049 73 F CB 1.678 40.678 39.000 0.001 0.000 1.139 73 F HN -0.258 nan 8.300 nan 0.000 0.479 74 K N 2.391 122.846 120.400 0.092 0.000 2.127 74 K HA -0.229 3.966 4.320 -0.207 0.000 0.208 74 K C 1.942 178.622 176.600 0.134 0.000 1.047 74 K CA 1.697 58.024 56.287 0.067 0.000 0.927 74 K CB -0.125 32.392 32.500 0.029 0.000 0.716 74 K HN 0.587 nan 8.250 nan 0.000 0.450 75 K N 0.512 120.992 120.400 0.134 0.000 1.985 75 K HA -0.212 3.984 4.320 -0.207 0.000 0.210 75 K C 2.140 178.825 176.600 0.142 0.000 1.047 75 K CA 2.073 58.429 56.287 0.114 0.000 0.932 75 K CB -0.255 32.295 32.500 0.082 0.000 0.716 75 K HN 0.365 nan 8.250 nan 0.000 0.439 76 E N -0.470 119.845 120.200 0.190 0.000 2.051 76 E HA -0.200 4.025 4.350 -0.207 0.000 0.192 76 E C 1.986 178.709 176.600 0.207 0.000 0.991 76 E CA 1.171 57.698 56.400 0.211 0.000 0.799 76 E CB -0.248 29.619 29.700 0.278 0.000 0.748 76 E HN 0.314 nan 8.360 nan 0.000 0.449 77 F N 1.179 121.078 119.950 -0.085 0.000 2.202 77 F HA -0.125 4.277 4.527 -0.208 0.000 0.301 77 F C 1.497 177.257 175.800 -0.066 0.000 1.082 77 F CA 1.572 59.396 58.000 -0.293 0.000 1.313 77 F CB 0.069 38.729 39.000 -0.566 0.000 1.024 77 F HN -0.006 nan 8.300 nan 0.000 0.495 78 N N -0.258 118.522 118.700 0.132 0.000 2.238 78 N HA -0.016 4.599 4.740 -0.207 0.000 0.222 78 N C -0.669 174.879 175.510 0.063 0.000 1.133 78 N CA -0.266 52.832 53.050 0.081 0.000 0.854 78 N CB -0.050 38.512 38.487 0.125 0.000 1.041 78 N HN 0.096 nan 8.380 nan 0.000 0.510 79 D N 1.335 121.780 120.400 0.075 0.000 2.531 79 D HA -0.037 4.479 4.640 -0.207 0.000 0.239 79 D C -1.535 174.802 176.300 0.062 0.000 1.144 79 D CA -1.362 52.682 54.000 0.075 0.000 0.869 79 D CB 1.113 41.970 40.800 0.094 0.000 1.160 79 D HN 0.105 nan 8.370 nan 0.000 0.484 80 P HA -0.085 nan 4.420 nan 0.000 0.219 80 P C 0.696 178.041 177.300 0.075 0.000 1.150 80 P CA 0.888 64.022 63.100 0.057 0.000 0.814 80 P CB -0.003 31.731 31.700 0.056 0.000 0.787 81 S N -1.662 114.100 115.700 0.102 0.000 2.701 81 S HA 0.087 4.432 4.470 -0.207 0.000 0.220 81 S C 1.228 175.961 174.600 0.221 0.000 0.954 81 S CA 0.091 58.385 58.200 0.156 0.000 0.936 81 S CB -0.869 62.422 63.200 0.152 0.000 0.777 81 S HN 0.065 nan 8.310 nan 0.000 0.518 82 N N 1.645 120.416 118.700 0.120 0.000 2.205 82 N HA 0.341 4.957 4.740 -0.207 0.000 0.201 82 N C 0.316 175.783 175.510 -0.072 0.000 1.128 82 N CA 0.086 53.153 53.050 0.028 0.000 0.867 82 N CB 0.384 38.902 38.487 0.053 0.000 0.996 82 N HN 0.511 nan 8.380 nan 0.000 0.503 83 A N -0.060 122.750 122.820 -0.016 0.000 2.565 83 A HA 0.401 4.596 4.320 -0.207 0.000 0.237 83 A C 1.513 179.071 177.584 -0.043 0.000 1.053 83 A CA 1.023 53.045 52.037 -0.026 0.000 0.755 83 A CB -0.344 18.668 19.000 0.019 0.000 0.980 83 A HN 0.467 nan 8.150 nan 0.000 0.506 84 G N 1.024 109.793 108.800 -0.052 0.000 2.268 84 G HA2 -0.271 3.564 3.960 -0.207 0.000 0.240 84 G HA3 -0.271 3.564 3.960 -0.207 0.000 0.240 84 G C 0.879 175.751 174.900 -0.045 0.000 1.010 84 G CA 0.462 45.530 45.100 -0.055 0.000 0.618 84 G HN 0.822 nan 8.290 nan 0.000 0.516 85 L N 0.689 121.853 121.223 -0.097 0.000 2.362 85 L HA -0.016 4.200 4.340 -0.207 0.000 0.219 85 L C 2.909 179.787 176.870 0.013 0.000 1.134 85 L CA 1.689 56.467 54.840 -0.103 0.000 0.807 85 L CB -0.307 41.603 42.059 -0.248 0.000 0.927 85 L HN 0.343 nan 8.230 nan 0.000 0.447 86 Q N -0.248 119.543 119.800 -0.016 0.000 2.181 86 Q HA -0.183 4.033 4.340 -0.207 0.000 0.205 86 Q C 1.895 178.044 176.000 0.249 0.000 0.980 86 Q CA 1.255 57.129 55.803 0.118 0.000 0.862 86 Q CB -0.293 28.490 28.738 0.075 0.000 0.905 86 Q HN 0.414 nan 8.270 nan 0.000 0.429 87 N N -0.192 118.609 118.700 0.167 0.000 2.223 87 N HA -0.097 4.519 4.740 -0.207 0.000 0.185 87 N C 1.678 177.280 175.510 0.154 0.000 1.016 87 N CA 1.431 54.588 53.050 0.178 0.000 0.863 87 N CB -0.403 38.194 38.487 0.183 0.000 0.983 87 N HN 0.434 nan 8.380 nan 0.000 0.429 88 G N -0.382 108.499 108.800 0.135 0.000 2.408 88 G HA2 -0.166 3.669 3.960 -0.207 0.000 0.215 88 G HA3 -0.166 3.669 3.960 -0.207 0.000 0.215 88 G C 1.367 176.364 174.900 0.161 0.000 1.156 88 G CA -0.099 45.050 45.100 0.083 0.000 0.793 88 G HN 0.245 nan 8.290 nan 0.000 0.535 89 F N 1.726 121.760 119.950 0.140 0.000 2.095 89 F HA -0.003 4.400 4.527 -0.207 0.000 0.298 89 F C 2.536 178.444 175.800 0.180 0.000 1.104 89 F CA 1.596 59.737 58.000 0.235 0.000 1.232 89 F CB 0.069 39.336 39.000 0.445 0.000 0.987 89 F HN -0.041 nan 8.300 nan 0.000 0.475 90 K N 0.005 120.503 120.400 0.163 0.000 2.057 90 K HA -0.163 4.032 4.320 -0.207 0.000 0.207 90 K C 1.934 178.459 176.600 -0.126 0.000 1.049 90 K CA 1.637 57.931 56.287 0.010 0.000 0.931 90 K CB -1.186 31.384 32.500 0.117 0.000 0.714 90 K HN 0.382 nan 8.250 nan 0.000 0.440 91 F N 0.952 120.721 119.950 -0.302 0.000 2.065 91 F HA -0.222 4.179 4.527 -0.210 0.000 0.298 91 F C 1.557 177.154 175.800 -0.339 0.000 1.112 91 F CA 1.628 59.340 58.000 -0.479 0.000 1.212 91 F CB -0.170 38.389 39.000 -0.735 0.000 0.975 91 F HN -0.071 nan 8.300 nan 0.000 0.476 92 L N -0.157 121.001 121.223 -0.108 0.000 2.291 92 L HA -0.137 4.079 4.340 -0.207 0.000 0.214 92 L C 2.395 179.112 176.870 -0.255 0.000 1.120 92 L CA 0.994 55.743 54.840 -0.151 0.000 0.799 92 L CB -0.745 41.319 42.059 0.008 0.000 0.925 92 L HN 0.277 nan 8.230 nan 0.000 0.446 93 E N 0.773 120.765 120.200 -0.347 0.000 2.049 93 E HA -0.222 4.004 4.350 -0.207 0.000 0.198 93 E C -0.567 175.916 176.600 -0.195 0.000 1.007 93 E CA 1.679 57.893 56.400 -0.310 0.000 0.809 93 E CB -0.660 28.837 29.700 -0.338 0.000 0.749 93 E HN 0.350 nan 8.360 nan 0.000 0.450 94 P HA -0.151 nan 4.420 nan 0.000 0.218 94 P C 1.364 178.562 177.300 -0.169 0.000 1.148 94 P CA 1.239 64.222 63.100 -0.194 0.000 0.822 94 P CB -0.124 31.435 31.700 -0.235 0.000 0.784 95 I N -1.079 119.387 120.570 -0.173 0.000 2.353 95 I HA -0.199 3.846 4.170 -0.207 0.000 0.248 95 I C 2.792 178.926 176.117 0.028 0.000 1.119 95 I CA 1.254 62.514 61.300 -0.067 0.000 1.417 95 I CB -0.941 37.001 38.000 -0.097 0.000 1.078 95 I HN 0.017 nan 8.210 nan 0.000 0.421 96 H N 1.013 119.997 119.070 -0.143 0.000 2.387 96 H HA -0.178 4.254 4.556 -0.207 0.000 0.299 96 H C 2.195 177.427 175.328 -0.160 0.000 1.090 96 H CA 1.232 57.188 56.048 -0.154 0.000 1.332 96 H CB 0.267 29.934 29.762 -0.158 0.000 1.386 96 H HN 0.173 nan 8.280 nan 0.000 0.516 97 K N 0.257 120.616 120.400 -0.068 0.000 2.103 97 K HA -0.192 4.003 4.320 -0.207 0.000 0.207 97 K C 2.118 178.606 176.600 -0.185 0.000 1.048 97 K CA 1.693 57.894 56.287 -0.143 0.000 0.930 97 K CB 0.042 32.461 32.500 -0.136 0.000 0.716 97 K HN 0.409 nan 8.250 nan 0.000 0.444 98 E N -0.546 119.513 120.200 -0.236 0.000 2.299 98 E HA -0.069 4.157 4.350 -0.207 0.000 0.193 98 E C -0.462 175.689 176.600 -0.748 0.000 0.998 98 E CA 0.469 56.585 56.400 -0.474 0.000 0.851 98 E CB 0.357 29.733 29.700 -0.539 0.000 0.795 98 E HN 0.134 nan 8.360 nan 0.000 0.492 99 F N 0.460 120.285 119.950 -0.210 0.000 2.584 99 F HA 0.325 4.732 4.527 -0.200 0.000 0.328 99 F C -1.997 173.485 175.800 -0.530 0.000 1.407 99 F CA -2.094 55.633 58.000 -0.454 0.000 1.145 99 F CB 1.700 40.297 39.000 -0.672 0.000 1.440 99 F HN -0.049 nan 8.300 nan 0.000 0.580 100 P HA -0.161 nan 4.420 nan 0.000 0.225 100 P C 1.533 178.802 177.300 -0.052 0.000 1.148 100 P CA 1.336 64.349 63.100 -0.145 0.000 0.779 100 P CB -0.073 31.576 31.700 -0.084 0.000 0.780 101 W N -0.095 121.260 121.300 0.092 0.000 2.519 101 W HA 0.150 4.684 4.660 -0.210 0.000 0.266 101 W C 0.802 177.400 176.519 0.133 0.000 1.253 101 W CA -0.483 56.911 57.345 0.082 0.000 1.274 101 W CB -1.370 28.122 29.460 0.053 0.000 1.114 101 W HN -0.145 nan 8.180 nan 0.000 0.596 102 I N 3.693 124.033 120.570 -0.383 0.000 2.634 102 I HA 0.040 4.086 4.170 -0.207 0.000 0.284 102 I C 1.085 177.247 176.117 0.075 0.000 1.124 102 I CA -0.002 61.189 61.300 -0.182 0.000 1.417 102 I CB 1.097 38.772 38.000 -0.543 0.000 1.396 102 I HN -0.065 nan 8.210 nan 0.000 0.571 103 S N 4.334 120.086 115.700 0.086 0.000 2.592 103 S HA 0.186 4.532 4.470 -0.207 0.000 0.271 103 S C 1.016 175.484 174.600 -0.221 0.000 1.326 103 S CA -0.222 57.983 58.200 0.008 0.000 1.024 103 S CB 1.628 64.817 63.200 -0.019 0.000 0.921 103 S HN 0.768 nan 8.310 nan 0.000 0.527 104 S N 2.889 118.423 115.700 -0.276 0.000 2.359 104 S HA -0.085 4.260 4.470 -0.207 0.000 0.223 104 S C 2.100 176.095 174.600 -1.008 0.000 1.039 104 S CA 1.722 59.490 58.200 -0.719 0.000 1.042 104 S CB -1.283 61.675 63.200 -0.404 0.000 0.915 104 S HN 0.989 nan 8.310 nan 0.000 0.439 105 G N 1.367 109.885 108.800 -0.469 0.000 2.418 105 G HA2 -0.225 3.611 3.960 -0.207 0.000 0.217 105 G HA3 -0.225 3.611 3.960 -0.207 0.000 0.217 105 G C 1.017 175.855 174.900 -0.102 0.000 1.158 105 G CA 1.139 46.104 45.100 -0.225 0.000 0.771 105 G HN 0.397 nan 8.290 nan 0.000 0.545 106 D N -0.078 120.284 120.400 -0.064 0.000 2.117 106 D HA -0.077 4.439 4.640 -0.207 0.000 0.198 106 D C 2.334 178.709 176.300 0.125 0.000 0.982 106 D CA 0.435 54.565 54.000 0.218 0.000 0.828 106 D CB -0.314 40.682 40.800 0.327 0.000 0.967 106 D HN 0.235 nan 8.370 nan 0.000 0.464 107 L N -0.072 121.038 121.223 -0.188 0.000 2.093 107 L HA -0.104 4.112 4.340 -0.207 0.000 0.208 107 L C 1.731 178.561 176.870 -0.066 0.000 1.085 107 L CA 1.503 56.182 54.840 -0.267 0.000 0.755 107 L CB -0.515 41.206 42.059 -0.562 0.000 0.904 107 L HN -0.106 nan 8.230 nan 0.000 0.435 108 F N -0.347 119.596 119.950 -0.012 0.000 2.206 108 F HA -0.065 4.339 4.527 -0.205 0.000 0.298 108 F C 2.807 178.636 175.800 0.048 0.000 1.090 108 F CA 0.935 58.952 58.000 0.029 0.000 1.323 108 F CB -1.778 37.265 39.000 0.071 0.000 1.028 108 F HN 0.276 nan 8.300 nan 0.000 0.492 109 S N 0.413 116.270 115.700 0.263 0.000 2.371 109 S HA -0.133 4.212 4.470 -0.207 0.000 0.224 109 S C 1.980 176.672 174.600 0.153 0.000 1.029 109 S CA 0.880 59.226 58.200 0.245 0.000 0.978 109 S CB -1.073 62.329 63.200 0.337 0.000 0.833 109 S HN 0.303 nan 8.310 nan 0.000 0.466 110 L N 2.933 124.149 121.223 -0.011 0.000 2.141 110 L HA 0.211 4.426 4.340 -0.207 0.000 0.209 110 L C 2.372 179.098 176.870 -0.240 0.000 1.094 110 L CA 1.715 56.275 54.840 -0.467 0.000 0.763 110 L CB -1.333 40.203 42.059 -0.872 0.000 0.908 110 L HN 0.357 nan 8.230 nan 0.000 0.437 111 G N -0.727 108.011 108.800 -0.104 0.000 2.505 111 G HA2 -0.295 3.541 3.960 -0.207 0.000 0.220 111 G HA3 -0.295 3.541 3.960 -0.207 0.000 0.220 111 G C 1.486 176.387 174.900 0.002 0.000 1.145 111 G CA 0.720 45.793 45.100 -0.046 0.000 0.761 111 G HN 0.594 nan 8.290 nan 0.000 0.571 112 G N 0.078 108.940 108.800 0.103 0.000 2.394 112 G HA2 -0.069 3.767 3.960 -0.207 0.000 0.215 112 G HA3 -0.069 3.767 3.960 -0.207 0.000 0.215 112 G C 1.776 176.848 174.900 0.286 0.000 1.165 112 G CA 1.075 46.324 45.100 0.248 0.000 0.784 112 G HN 0.321 nan 8.290 nan 0.000 0.535 113 V N 1.240 121.288 119.914 0.223 0.000 2.343 113 V HA -0.196 3.800 4.120 -0.207 0.000 0.247 113 V C 3.179 179.352 176.094 0.130 0.000 1.051 113 V CA 2.379 64.823 62.300 0.241 0.000 1.036 113 V CB -0.949 30.978 31.823 0.174 0.000 0.654 113 V HN 0.391 nan 8.190 nan 0.000 0.451 114 T N 0.406 114.927 114.554 -0.055 0.000 2.684 114 T HA -0.201 4.025 4.350 -0.207 0.000 0.267 114 T C 2.066 176.655 174.700 -0.185 0.000 1.036 114 T CA 1.700 63.607 62.100 -0.321 0.000 1.148 114 T CB -0.503 68.002 68.868 -0.605 0.000 0.863 114 T HN 0.585 nan 8.240 nan 0.000 0.436 115 A N 1.290 124.050 122.820 -0.100 0.000 1.841 115 A HA -0.111 4.084 4.320 -0.207 0.000 0.216 115 A C 2.619 180.182 177.584 -0.035 0.000 1.199 115 A CA 1.924 53.927 52.037 -0.056 0.000 0.621 115 A CB -1.307 17.680 19.000 -0.023 0.000 0.835 115 A HN 0.316 nan 8.150 nan 0.000 0.445 116 V N 0.353 120.243 119.914 -0.040 0.000 2.250 116 V HA -0.391 3.605 4.120 -0.207 0.000 0.250 116 V C 2.743 178.735 176.094 -0.169 0.000 1.060 116 V CA 2.515 64.716 62.300 -0.167 0.000 1.030 116 V CB -1.103 30.562 31.823 -0.263 0.000 0.643 116 V HN 0.664 nan 8.190 nan 0.000 0.445 117 Q N -0.804 118.968 119.800 -0.047 0.000 2.084 117 Q HA -0.195 4.021 4.340 -0.207 0.000 0.202 117 Q C 2.262 178.293 176.000 0.053 0.000 0.978 117 Q CA 1.273 57.090 55.803 0.024 0.000 0.844 117 Q CB -0.248 28.605 28.738 0.193 0.000 0.898 117 Q HN 0.602 nan 8.270 nan 0.000 0.426 118 E N 0.296 120.524 120.200 0.046 0.000 2.274 118 E HA -0.043 4.183 4.350 -0.207 0.000 0.194 118 E C 1.257 177.882 176.600 0.043 0.000 0.996 118 E CA 0.759 57.187 56.400 0.046 0.000 0.840 118 E CB 0.065 29.759 29.700 -0.009 0.000 0.772 118 E HN 0.411 nan 8.360 nan 0.000 0.491 119 M N -0.148 119.469 119.600 0.029 0.000 2.551 119 M HA 0.055 4.411 4.480 -0.207 0.000 0.252 119 M C -0.292 176.062 176.300 0.090 0.000 1.219 119 M CA 0.183 55.520 55.300 0.062 0.000 0.978 119 M CB 0.256 32.899 32.600 0.071 0.000 1.533 119 M HN -0.115 nan 8.290 nan 0.000 0.474 120 Q N -1.223 118.617 119.800 0.067 0.000 2.466 120 Q HA -0.126 4.089 4.340 -0.207 0.000 0.248 120 Q C 0.466 176.520 176.000 0.090 0.000 0.791 120 Q CA 0.464 56.328 55.803 0.102 0.000 1.225 120 Q CB -1.842 26.984 28.738 0.148 0.000 1.418 120 Q HN 0.766 nan 8.270 nan 0.000 0.662 121 G N 0.699 109.406 108.800 -0.155 0.000 2.516 121 G HA2 0.507 4.343 3.960 -0.207 0.000 0.276 121 G HA3 0.507 4.343 3.960 -0.207 0.000 0.276 121 G C -2.190 172.381 174.900 -0.549 0.000 1.390 121 G CA -0.589 44.071 45.100 -0.734 0.000 1.050 121 G HN 0.096 nan 8.290 nan 0.000 0.519 122 P HA 0.218 nan 4.420 nan 0.000 0.274 122 P C -0.735 176.448 177.300 -0.196 0.000 1.256 122 P CA -0.445 62.445 63.100 -0.350 0.000 0.795 122 P CB 0.838 32.291 31.700 -0.411 0.000 1.038 123 K N 1.370 121.737 120.400 -0.056 0.000 2.322 123 K HA 0.295 4.490 4.320 -0.207 0.000 0.283 123 K C 0.067 176.676 176.600 0.015 0.000 1.042 123 K CA -0.344 55.946 56.287 0.004 0.000 0.958 123 K CB 0.269 32.785 32.500 0.026 0.000 0.984 123 K HN 0.383 nan 8.250 nan 0.000 0.473 124 I N 5.274 125.893 120.570 0.082 0.000 2.359 124 I HA 0.246 4.292 4.170 -0.207 0.000 0.284 124 I C -2.208 174.000 176.117 0.151 0.000 1.018 124 I CA -3.279 58.099 61.300 0.128 0.000 1.173 124 I CB 0.557 38.708 38.000 0.251 0.000 1.326 124 I HN 0.160 nan 8.210 nan 0.000 0.462 125 P HA 0.050 nan 4.420 nan 0.000 0.268 125 P C -0.965 176.421 177.300 0.143 0.000 1.208 125 P CA 0.153 63.279 63.100 0.043 0.000 0.777 125 P CB 0.644 32.311 31.700 -0.056 0.000 0.875 126 W N 2.526 123.764 121.300 -0.105 0.000 3.167 126 W HA 0.520 5.040 4.660 -0.234 0.000 0.324 126 W C -1.353 175.054 176.519 -0.187 0.000 1.230 126 W CA -0.598 56.718 57.345 -0.049 0.000 1.184 126 W CB 1.736 31.316 29.460 0.200 0.000 1.414 126 W HN 0.174 nan 8.180 nan 0.000 0.551 127 R N 3.947 123.771 120.500 -1.126 0.000 2.532 127 R HA 0.513 4.729 4.340 -0.207 0.000 0.297 127 R C -0.147 175.291 176.300 -1.437 0.000 0.984 127 R CA -0.723 54.706 56.100 -1.118 0.000 0.884 127 R CB 1.179 30.926 30.300 -0.923 0.000 1.182 127 R HN 0.675 nan 8.270 nan 0.000 0.442 128 C N -0.300 118.271 119.300 -1.215 0.000 2.553 128 C HA 0.857 5.193 4.460 -0.207 0.000 0.345 128 C C 1.491 176.339 174.990 -0.238 0.000 1.369 128 C CA 0.755 59.280 59.018 -0.822 0.000 2.447 128 C CB 0.351 27.764 27.740 -0.546 0.000 2.358 128 C HN 1.073 nan 8.230 nan 0.000 0.676 129 G N 0.179 108.946 108.800 -0.056 0.000 2.255 129 G HA2 -0.129 3.706 3.960 -0.207 0.000 0.196 129 G HA3 -0.129 3.706 3.960 -0.207 0.000 0.196 129 G C 0.112 174.967 174.900 -0.076 0.000 0.998 129 G CA -0.155 44.950 45.100 0.009 0.000 0.656 129 G HN 0.956 nan 8.290 nan 0.000 0.490 130 R N 0.120 120.523 120.500 -0.161 0.000 2.640 130 R HA 0.432 4.648 4.340 -0.207 0.000 0.270 130 R C -0.137 175.891 176.300 -0.453 0.000 1.024 130 R CA 0.511 56.369 56.100 -0.402 0.000 1.085 130 R CB 0.934 31.051 30.300 -0.304 0.000 0.963 130 R HN 0.139 nan 8.270 nan 0.000 0.426 131 V N 2.702 122.080 119.914 -0.892 0.000 2.588 131 V HA 0.131 4.126 4.120 -0.207 0.000 0.304 131 V C -0.582 175.265 176.094 -0.412 0.000 1.042 131 V CA -1.099 60.922 62.300 -0.465 0.000 0.877 131 V CB 1.979 33.680 31.823 -0.204 0.000 0.996 131 V HN 0.664 nan 8.190 nan 0.000 0.425 132 D N 3.003 123.309 120.400 -0.157 0.000 2.414 132 D HA 0.441 4.957 4.640 -0.207 0.000 0.242 132 D C 0.475 176.807 176.300 0.052 0.000 1.129 132 D CA 0.439 54.411 54.000 -0.047 0.000 0.885 132 D CB 1.290 42.093 40.800 0.005 0.000 1.198 132 D HN 0.836 nan 8.370 nan 0.000 0.437 133 T N -1.496 113.140 114.554 0.137 0.000 2.907 133 T HA 0.636 4.861 4.350 -0.207 0.000 0.292 133 T C -2.869 171.986 174.700 0.259 0.000 1.043 133 T CA -2.343 59.871 62.100 0.190 0.000 1.003 133 T CB 1.867 70.860 68.868 0.209 0.000 1.084 133 T HN -0.095 nan 8.240 nan 0.000 0.483 134 P HA 0.148 nan 4.420 nan 0.000 0.267 134 P C 0.859 178.039 177.300 -0.199 0.000 1.200 134 P CA -0.114 63.029 63.100 0.072 0.000 0.772 134 P CB 0.464 32.173 31.700 0.016 0.000 0.855 135 E N 2.421 122.158 120.200 -0.771 0.000 2.187 135 E HA -0.305 3.921 4.350 -0.207 0.000 0.199 135 E C 1.057 177.278 176.600 -0.631 0.000 1.004 135 E CA 1.839 57.268 56.400 -1.619 0.000 0.813 135 E CB -0.283 28.628 29.700 -1.314 0.000 0.736 135 E HN 0.504 nan 8.360 nan 0.000 0.468 136 D N -0.503 119.708 120.400 -0.315 0.000 2.310 136 D HA -0.153 4.363 4.640 -0.207 0.000 0.212 136 D C 1.663 177.912 176.300 -0.084 0.000 0.965 136 D CA 1.512 55.420 54.000 -0.153 0.000 0.879 136 D CB -0.361 40.388 40.800 -0.086 0.000 0.921 136 D HN 0.353 nan 8.370 nan 0.000 0.510 137 T N -2.191 112.322 114.554 -0.067 0.000 3.081 137 T HA -0.012 4.214 4.350 -0.207 0.000 0.255 137 T C 0.961 175.697 174.700 0.059 0.000 1.113 137 T CA -0.123 61.999 62.100 0.037 0.000 1.082 137 T CB -0.663 68.274 68.868 0.114 0.000 0.939 137 T HN -0.063 nan 8.240 nan 0.000 0.506 138 T N 5.037 119.585 114.554 -0.010 0.000 2.822 138 T HA 0.239 4.465 4.350 -0.207 0.000 0.288 138 T C -2.418 172.326 174.700 0.073 0.000 0.991 138 T CA -0.749 61.398 62.100 0.078 0.000 1.176 138 T CB 0.435 69.316 68.868 0.021 0.000 0.951 138 T HN 0.312 nan 8.240 nan 0.000 0.526 139 P HA 0.244 nan 4.420 nan 0.000 0.276 139 P C -0.050 177.292 177.300 0.071 0.000 1.252 139 P CA -0.689 62.460 63.100 0.082 0.000 0.802 139 P CB 0.633 32.389 31.700 0.094 0.000 1.035 140 D N 0.960 121.390 120.400 0.051 0.000 2.341 140 D HA 0.082 4.597 4.640 -0.207 0.000 0.245 140 D C -0.056 176.276 176.300 0.053 0.000 1.106 140 D CA 0.039 54.067 54.000 0.046 0.000 0.905 140 D CB 0.532 41.351 40.800 0.032 0.000 1.202 140 D HN 0.271 nan 8.370 nan 0.000 0.426 141 N N 0.132 118.865 118.700 0.055 0.000 2.407 141 N HA 0.227 4.843 4.740 -0.207 0.000 0.250 141 N C 1.038 176.580 175.510 0.055 0.000 1.236 141 N CA 0.578 53.663 53.050 0.058 0.000 0.879 141 N CB 0.957 39.479 38.487 0.058 0.000 1.088 141 N HN 0.683 nan 8.380 nan 0.000 0.450 142 G N 1.069 109.904 108.800 0.059 0.000 2.227 142 G HA2 -0.195 3.640 3.960 -0.207 0.000 0.168 142 G HA3 -0.195 3.640 3.960 -0.207 0.000 0.168 142 G C 0.562 175.519 174.900 0.095 0.000 1.006 142 G CA -0.429 44.715 45.100 0.073 0.000 0.684 142 G HN 0.551 nan 8.290 nan 0.000 0.489 143 R N 0.136 120.681 120.500 0.076 0.000 2.388 143 R HA 0.431 4.647 4.340 -0.207 0.000 0.247 143 R C 0.603 177.032 176.300 0.216 0.000 0.931 143 R CA -0.007 56.155 56.100 0.104 0.000 1.082 143 R CB 0.320 30.632 30.300 0.020 0.000 1.135 143 R HN 0.383 nan 8.270 nan 0.000 0.525 144 L N 2.226 123.523 121.223 0.124 0.000 2.352 144 L HA 0.479 4.694 4.340 -0.207 0.000 0.269 144 L C -2.050 174.742 176.870 -0.130 0.000 1.034 144 L CA -2.391 52.456 54.840 0.011 0.000 0.806 144 L CB 1.243 43.146 42.059 -0.261 0.000 1.244 144 L HN -0.142 nan 8.230 nan 0.000 0.447 145 P HA 0.196 nan 4.420 nan 0.000 0.279 145 P C -1.448 175.816 177.300 -0.062 0.000 1.252 145 P CA -0.529 62.204 63.100 -0.611 0.000 0.811 145 P CB 0.915 32.069 31.700 -0.911 0.000 1.035 146 D N -0.135 120.307 120.400 0.069 0.000 2.348 146 D HA 0.351 4.867 4.640 -0.207 0.000 0.249 146 D C 0.829 177.122 176.300 -0.011 0.000 1.110 146 D CA -0.419 53.568 54.000 -0.022 0.000 0.967 146 D CB 1.130 41.821 40.800 -0.183 0.000 1.139 146 D HN 0.339 nan 8.370 nan 0.000 0.466 147 A N 0.574 123.410 122.820 0.028 0.000 2.252 147 A HA -0.000 4.195 4.320 -0.207 0.000 0.213 147 A C 0.659 178.259 177.584 0.027 0.000 1.188 147 A CA 0.020 52.059 52.037 0.003 0.000 0.863 147 A CB 0.071 18.976 19.000 -0.159 0.000 0.893 147 A HN 0.474 nan 8.150 nan 0.000 0.495 148 D N -0.113 120.312 120.400 0.042 0.000 2.561 148 D HA 0.164 4.679 4.640 -0.207 0.000 0.232 148 D C 0.217 176.505 176.300 -0.019 0.000 1.198 148 D CA -0.027 54.011 54.000 0.062 0.000 0.826 148 D CB 0.154 41.004 40.800 0.084 0.000 0.992 148 D HN 0.036 nan 8.370 nan 0.000 0.490 149 K N 0.345 120.707 120.400 -0.064 0.000 2.307 149 K HA 0.405 4.600 4.320 -0.207 0.000 0.239 149 K C 0.180 176.845 176.600 0.108 0.000 1.083 149 K CA -0.579 55.655 56.287 -0.088 0.000 0.913 149 K CB 0.846 33.040 32.500 -0.511 0.000 1.322 149 K HN 0.208 nan 8.250 nan 0.000 0.514 150 D N -1.757 118.754 120.400 0.185 0.000 2.621 150 D HA 0.364 4.880 4.640 -0.207 0.000 0.255 150 D C 0.642 177.126 176.300 0.306 0.000 1.122 150 D CA -0.592 53.546 54.000 0.230 0.000 1.096 150 D CB 0.875 41.786 40.800 0.186 0.000 1.282 150 D HN 0.296 nan 8.370 nan 0.000 0.619 151 A N 0.025 123.010 122.820 0.275 0.000 1.908 151 A HA 0.013 4.208 4.320 -0.207 0.000 0.218 151 A C 2.065 179.825 177.584 0.293 0.000 1.181 151 A CA 2.381 54.621 52.037 0.340 0.000 0.627 151 A CB -1.555 17.603 19.000 0.262 0.000 0.818 151 A HN 0.697 nan 8.150 nan 0.000 0.445 152 G N -1.694 107.231 108.800 0.209 0.000 2.440 152 G HA2 -0.298 3.538 3.960 -0.207 0.000 0.218 152 G HA3 -0.298 3.538 3.960 -0.207 0.000 0.218 152 G C 1.539 176.582 174.900 0.238 0.000 1.154 152 G CA 1.286 46.491 45.100 0.176 0.000 0.767 152 G HN 0.640 nan 8.290 nan 0.000 0.552 153 Y N 1.089 121.494 120.300 0.176 0.000 2.097 153 Y HA -0.178 4.248 4.550 -0.207 0.000 0.282 153 Y C 2.861 178.927 175.900 0.276 0.000 1.152 153 Y CA 1.973 60.190 58.100 0.194 0.000 1.136 153 Y CB -0.329 38.225 38.460 0.158 0.000 0.975 153 Y HN 0.040 nan 8.280 nan 0.000 0.498 154 V N 1.087 121.206 119.914 0.342 0.000 2.255 154 V HA -0.356 3.640 4.120 -0.207 0.000 0.247 154 V C 2.492 178.854 176.094 0.447 0.000 1.051 154 V CA 2.414 64.942 62.300 0.379 0.000 1.018 154 V CB -0.875 31.206 31.823 0.430 0.000 0.641 154 V HN 0.419 nan 8.190 nan 0.000 0.445 155 R N -0.071 120.664 120.500 0.393 0.000 2.083 155 R HA -0.189 4.027 4.340 -0.207 0.000 0.237 155 R C 2.323 178.774 176.300 0.253 0.000 1.137 155 R CA 2.459 58.759 56.100 0.334 0.000 0.951 155 R CB -0.769 29.637 30.300 0.177 0.000 0.851 155 R HN 0.507 nan 8.270 nan 0.000 0.434 156 T N 0.449 115.102 114.554 0.165 0.000 2.737 156 T HA -0.125 4.101 4.350 -0.207 0.000 0.265 156 T C 1.312 176.042 174.700 0.051 0.000 1.038 156 T CA 1.392 63.547 62.100 0.092 0.000 1.144 156 T CB -0.419 68.489 68.868 0.067 0.000 0.866 156 T HN 0.300 nan 8.240 nan 0.000 0.434 157 F N 1.234 121.072 119.950 -0.186 0.000 2.065 157 F HA -0.166 4.237 4.527 -0.208 0.000 0.298 157 F C 1.673 177.383 175.800 -0.150 0.000 1.112 157 F CA 1.448 59.274 58.000 -0.290 0.000 1.212 157 F CB -0.529 38.135 39.000 -0.560 0.000 0.975 157 F HN 0.121 nan 8.300 nan 0.000 0.476 158 F N 0.634 120.670 119.950 0.144 0.000 2.451 158 F HA -0.117 4.285 4.527 -0.208 0.000 0.299 158 F C 2.396 178.200 175.800 0.006 0.000 1.101 158 F CA 1.120 59.186 58.000 0.109 0.000 1.436 158 F CB -0.692 38.438 39.000 0.217 0.000 1.074 158 F HN 0.090 nan 8.300 nan 0.000 0.553 159 Q N -0.237 119.637 119.800 0.123 0.000 2.170 159 Q HA -0.221 3.995 4.340 -0.207 0.000 0.203 159 Q C 2.302 178.275 176.000 -0.045 0.000 0.976 159 Q CA 1.080 56.919 55.803 0.061 0.000 0.858 159 Q CB -0.230 28.539 28.738 0.053 0.000 0.907 159 Q HN 0.342 nan 8.270 nan 0.000 0.433 160 R N 0.508 120.917 120.500 -0.152 0.000 2.237 160 R HA -0.086 4.130 4.340 -0.207 0.000 0.219 160 R C 1.215 177.357 176.300 -0.264 0.000 1.080 160 R CA 0.755 56.696 56.100 -0.264 0.000 0.995 160 R CB 0.118 30.217 30.300 -0.335 0.000 0.875 160 R HN 0.267 nan 8.270 nan 0.000 0.462 161 L N -0.116 121.064 121.223 -0.072 0.000 2.640 161 L HA 0.136 4.352 4.340 -0.207 0.000 0.230 161 L C 0.500 177.560 176.870 0.318 0.000 1.123 161 L CA 0.002 54.967 54.840 0.208 0.000 0.900 161 L CB -0.119 42.105 42.059 0.275 0.000 1.146 161 L HN 0.349 nan 8.230 nan 0.000 0.484 162 N N 0.651 119.456 118.700 0.176 0.000 2.776 162 N HA -0.157 4.459 4.740 -0.207 0.000 0.250 162 N C -0.172 175.444 175.510 0.176 0.000 1.112 162 N CA 0.056 53.206 53.050 0.166 0.000 0.733 162 N CB -0.155 38.468 38.487 0.226 0.000 1.097 162 N HN 0.126 nan 8.380 nan 0.000 0.558 163 M N 1.451 121.183 119.600 0.221 0.000 2.264 163 M HA 0.272 4.628 4.480 -0.207 0.000 0.352 163 M C 0.505 176.897 176.300 0.154 0.000 1.173 163 M CA -0.288 55.132 55.300 0.200 0.000 1.075 163 M CB 1.144 33.917 32.600 0.289 0.000 1.621 163 M HN 0.228 nan 8.290 nan 0.000 0.457 164 N N 0.775 119.537 118.700 0.103 0.000 2.563 164 N HA 0.339 4.955 4.740 -0.207 0.000 0.288 164 N C 0.076 175.645 175.510 0.100 0.000 1.246 164 N CA -0.589 52.519 53.050 0.097 0.000 0.946 164 N CB 0.531 39.063 38.487 0.075 0.000 1.213 164 N HN 0.366 nan 8.380 nan 0.000 0.578 165 D N -0.232 120.245 120.400 0.128 0.000 2.106 165 D HA -0.229 4.287 4.640 -0.207 0.000 0.191 165 D C 1.629 178.018 176.300 0.147 0.000 0.997 165 D CA 1.517 55.653 54.000 0.227 0.000 0.834 165 D CB -0.183 40.732 40.800 0.190 0.000 0.956 165 D HN 0.694 nan 8.370 nan 0.000 0.448 166 R N 1.091 121.649 120.500 0.096 0.000 2.105 166 R HA -0.153 4.063 4.340 -0.207 0.000 0.239 166 R C 1.949 178.322 176.300 0.122 0.000 1.135 166 R CA 1.430 57.584 56.100 0.091 0.000 0.967 166 R CB 0.034 30.383 30.300 0.082 0.000 0.861 166 R HN 0.231 nan 8.270 nan 0.000 0.442 167 E N -0.234 120.011 120.200 0.074 0.000 2.047 167 E HA -0.136 4.090 4.350 -0.207 0.000 0.191 167 E C 2.078 178.640 176.600 -0.063 0.000 0.987 167 E CA 1.367 57.791 56.400 0.039 0.000 0.799 167 E CB 0.010 29.732 29.700 0.037 0.000 0.752 167 E HN 0.130 nan 8.360 nan 0.000 0.449 168 V N 1.260 121.069 119.914 -0.176 0.000 2.233 168 V HA -0.273 3.723 4.120 -0.207 0.000 0.247 168 V C 2.401 178.290 176.094 -0.342 0.000 1.050 168 V CA 1.648 63.644 62.300 -0.506 0.000 1.010 168 V CB -0.465 31.041 31.823 -0.529 0.000 0.637 168 V HN 0.141 nan 8.190 nan 0.000 0.444 169 V N 0.181 119.986 119.914 -0.182 0.000 2.392 169 V HA -0.286 3.710 4.120 -0.207 0.000 0.249 169 V C 2.614 178.834 176.094 0.209 0.000 1.059 169 V CA 2.063 64.334 62.300 -0.050 0.000 1.051 169 V CB -1.181 30.634 31.823 -0.012 0.000 0.658 169 V HN 0.583 nan 8.190 nan 0.000 0.455 170 A N -0.476 122.524 122.820 0.300 0.000 1.897 170 A HA -0.088 4.107 4.320 -0.207 0.000 0.215 170 A C 2.094 179.912 177.584 0.391 0.000 1.181 170 A CA 1.394 53.692 52.037 0.434 0.000 0.620 170 A CB -0.449 18.749 19.000 0.329 0.000 0.821 170 A HN 0.383 nan 8.150 nan 0.000 0.443 171 L N -1.445 119.853 121.223 0.125 0.000 1.994 171 L HA -0.128 4.088 4.340 -0.207 0.000 0.208 171 L C 2.555 179.357 176.870 -0.113 0.000 1.071 171 L CA 1.991 56.868 54.840 0.061 0.000 0.745 171 L CB -1.188 40.789 42.059 -0.136 0.000 0.892 171 L HN 0.299 nan 8.230 nan 0.000 0.431 172 M N -0.163 119.255 119.600 -0.302 0.000 2.108 172 M HA -0.171 4.185 4.480 -0.207 0.000 0.257 172 M C 2.204 177.978 176.300 -0.876 0.000 1.071 172 M CA 1.795 56.786 55.300 -0.514 0.000 1.093 172 M CB -1.545 30.790 32.600 -0.441 0.000 1.345 172 M HN 0.318 nan 8.290 nan 0.000 0.403 173 G N -0.799 107.519 108.800 -0.804 0.000 2.574 173 G HA2 -0.133 3.702 3.960 -0.207 0.000 0.220 173 G HA3 -0.133 3.702 3.960 -0.207 0.000 0.220 173 G C 1.065 175.367 174.900 -0.996 0.000 1.173 173 G CA 2.107 46.498 45.100 -1.182 0.000 0.772 173 G HN 1.062 nan 8.290 nan 0.000 0.585 174 A N -1.659 120.796 122.820 -0.607 0.000 2.826 174 A HA 0.149 4.344 4.320 -0.207 0.000 0.274 174 A C 2.361 179.493 177.584 -0.753 0.000 1.443 174 A CA 1.681 53.363 52.037 -0.591 0.000 0.833 174 A CB -1.776 16.875 19.000 -0.581 0.000 1.023 174 A HN 2.537 nan 8.150 nan 0.000 0.600 175 G N -1.886 106.252 108.800 -1.103 0.000 2.186 175 G HA2 0.234 4.070 3.960 -0.207 0.000 0.266 175 G HA3 0.234 4.070 3.960 -0.207 0.000 0.266 175 G C 0.734 175.221 174.900 -0.690 0.000 0.982 175 G CA 1.290 45.507 45.100 -1.473 0.000 0.670 175 G HN 2.793 nan 8.290 nan 0.000 0.533 176 A N -2.438 120.049 122.820 -0.556 0.000 2.930 176 A HA -0.141 4.055 4.320 -0.207 0.000 0.273 176 A C 0.674 178.194 177.584 -0.107 0.000 1.435 176 A CA 1.531 53.395 52.037 -0.289 0.000 0.780 176 A CB -1.893 17.014 19.000 -0.154 0.000 1.034 176 A HN 1.518 nan 8.150 nan 0.000 0.562 177 L N -0.527 120.598 121.223 -0.164 0.000 2.371 177 L HA 0.557 4.772 4.340 -0.207 0.000 0.272 177 L C 1.660 178.617 176.870 0.145 0.000 1.124 177 L CA 0.694 55.523 54.840 -0.018 0.000 0.816 177 L CB 0.752 42.783 42.059 -0.046 0.000 1.129 177 L HN 1.489 nan 8.230 nan 0.000 0.448 178 G N 2.914 111.811 108.800 0.163 0.000 2.566 178 G HA2 -0.276 3.559 3.960 -0.207 0.000 0.280 178 G HA3 -0.276 3.559 3.960 -0.207 0.000 0.280 178 G C -0.436 174.604 174.900 0.234 0.000 1.225 178 G CA 0.558 45.777 45.100 0.200 0.000 0.966 178 G HN 1.004 nan 8.290 nan 0.000 0.560 179 K N -2.336 118.164 120.400 0.166 0.000 2.670 179 K HA 0.658 4.854 4.320 -0.207 0.000 0.289 179 K C -0.473 175.930 176.600 -0.327 0.000 1.045 179 K CA -0.167 55.983 56.287 -0.228 0.000 0.834 179 K CB 0.760 33.052 32.500 -0.346 0.000 1.531 179 K HN 1.405 nan 8.250 nan 0.000 0.376 180 T N -0.887 113.340 114.554 -0.544 0.000 2.928 180 T HA 0.518 4.744 4.350 -0.207 0.000 0.284 180 T C -0.846 173.581 174.700 -0.456 0.000 1.008 180 T CA -0.554 61.375 62.100 -0.284 0.000 1.057 180 T CB 0.610 69.384 68.868 -0.157 0.000 1.018 180 T HN 0.591 nan 8.240 nan 0.000 0.493 181 H N 1.807 120.895 119.070 0.031 0.000 2.727 181 H HA 0.433 4.864 4.556 -0.207 0.000 0.330 181 H C 0.607 175.953 175.328 0.030 0.000 0.986 181 H CA -0.992 55.065 56.048 0.014 0.000 1.251 181 H CB 1.411 31.177 29.762 0.007 0.000 1.493 181 H HN 0.448 nan 8.280 nan 0.000 0.515 182 L N 1.842 123.117 121.223 0.088 0.000 2.043 182 L HA -0.174 4.042 4.340 -0.207 0.000 0.212 182 L C 1.987 178.884 176.870 0.045 0.000 1.075 182 L CA 1.783 56.646 54.840 0.039 0.000 0.752 182 L CB -0.166 41.891 42.059 -0.003 0.000 0.891 182 L HN 0.490 nan 8.230 nan 0.000 0.432 183 K N -0.550 119.888 120.400 0.063 0.000 2.280 183 K HA -0.097 4.098 4.320 -0.207 0.000 0.202 183 K C 1.715 178.347 176.600 0.053 0.000 1.047 183 K CA 0.819 57.133 56.287 0.045 0.000 0.942 183 K CB -0.245 32.278 32.500 0.039 0.000 0.739 183 K HN 0.438 nan 8.250 nan 0.000 0.457 184 N N -0.596 118.158 118.700 0.090 0.000 2.322 184 N HA -0.052 4.564 4.740 -0.207 0.000 0.186 184 N C 1.513 177.090 175.510 0.112 0.000 1.037 184 N CA 1.592 54.697 53.050 0.092 0.000 0.869 184 N CB 0.013 38.570 38.487 0.118 0.000 1.036 184 N HN 0.143 nan 8.380 nan 0.000 0.439 185 S N -2.097 113.699 115.700 0.160 0.000 2.578 185 S HA 0.384 4.730 4.470 -0.207 0.000 0.228 185 S C 1.187 175.861 174.600 0.123 0.000 1.022 185 S CA 0.413 58.743 58.200 0.217 0.000 0.967 185 S CB 1.022 64.442 63.200 0.366 0.000 0.914 185 S HN 0.413 nan 8.310 nan 0.000 0.515 186 G N 0.330 109.128 108.800 -0.004 0.000 2.132 186 G HA2 -0.222 3.614 3.960 -0.207 0.000 0.234 186 G HA3 -0.222 3.614 3.960 -0.207 0.000 0.234 186 G C -0.293 174.314 174.900 -0.488 0.000 0.989 186 G CA 0.282 45.245 45.100 -0.230 0.000 0.676 186 G HN 0.554 nan 8.290 nan 0.000 0.522 187 Y N -0.781 119.525 120.300 0.010 0.000 2.570 187 Y HA 0.747 5.173 4.550 -0.207 0.000 0.345 187 Y C 0.117 175.981 175.900 -0.061 0.000 1.014 187 Y CA -1.288 56.799 58.100 -0.021 0.000 1.063 187 Y CB 2.258 40.717 38.460 -0.002 0.000 1.272 187 Y HN 0.098 nan 8.280 nan 0.000 0.477 188 E N 0.660 120.896 120.200 0.059 0.000 2.287 188 E HA 0.634 4.860 4.350 -0.207 0.000 0.274 188 E C -0.621 175.904 176.600 -0.125 0.000 0.896 188 E CA -0.105 56.260 56.400 -0.057 0.000 0.788 188 E CB 1.537 31.211 29.700 -0.043 0.000 1.244 188 E HN 0.923 nan 8.360 nan 0.000 0.408 189 G N 3.714 112.373 108.800 -0.235 0.000 2.357 189 G HA2 0.121 3.956 3.960 -0.207 0.000 0.643 189 G HA3 0.121 3.956 3.960 -0.207 0.000 0.643 189 G C -3.134 171.499 174.900 -0.444 0.000 1.358 189 G CA -0.478 44.474 45.100 -0.247 0.000 0.986 189 G HN 0.452 nan 8.290 nan 0.000 0.620 190 P HA 0.437 nan 4.420 nan 0.000 0.285 190 P C 0.229 177.362 177.300 -0.278 0.000 1.285 190 P CA -0.720 62.182 63.100 -0.330 0.000 0.854 190 P CB 1.339 32.997 31.700 -0.069 0.000 1.180 191 W N 0.071 121.369 121.300 -0.004 0.000 2.942 191 W HA 0.299 4.835 4.660 -0.206 0.000 0.263 191 W C 0.757 177.105 176.519 -0.284 0.000 1.296 191 W CA 0.510 57.843 57.345 -0.021 0.000 1.504 191 W CB 0.534 30.020 29.460 0.043 0.000 1.096 191 W HN 0.483 nan 8.180 nan 0.000 0.639 192 G N -1.687 106.972 108.800 -0.235 0.000 2.608 192 G HA2 0.412 4.247 3.960 -0.207 0.000 0.291 192 G HA3 0.412 4.247 3.960 -0.207 0.000 0.291 192 G C 0.099 174.790 174.900 -0.348 0.000 1.425 192 G CA -0.073 44.663 45.100 -0.607 0.000 0.787 192 G HN -0.142 nan 8.290 nan 0.000 0.484 193 A N -0.650 122.025 122.820 -0.240 0.000 1.970 193 A HA 0.513 4.708 4.320 -0.207 0.000 0.216 193 A C 1.807 179.405 177.584 0.022 0.000 1.170 193 A CA 2.039 54.094 52.037 0.030 0.000 0.645 193 A CB -0.284 18.783 19.000 0.112 0.000 0.816 193 A HN 1.888 nan 8.150 nan 0.000 0.447 194 A N 1.146 123.962 122.820 -0.006 0.000 3.157 194 A HA 0.304 4.499 4.320 -0.207 0.000 0.276 194 A C 0.634 178.230 177.584 0.020 0.000 1.524 194 A CA -0.253 51.794 52.037 0.018 0.000 1.236 194 A CB -1.017 17.997 19.000 0.022 0.000 1.173 194 A HN 0.662 nan 8.150 nan 0.000 0.595 195 N N 0.949 119.669 118.700 0.034 0.000 2.573 195 N HA -0.144 4.472 4.740 -0.207 0.000 0.187 195 N C 0.250 175.792 175.510 0.054 0.000 1.107 195 N CA 0.841 53.921 53.050 0.050 0.000 0.918 195 N CB 0.005 38.529 38.487 0.061 0.000 0.966 195 N HN 0.657 nan 8.380 nan 0.000 0.448 196 N N 0.028 118.760 118.700 0.053 0.000 2.451 196 N HA 0.112 4.728 4.740 -0.207 0.000 0.271 196 N C -1.280 174.271 175.510 0.069 0.000 1.410 196 N CA -0.419 52.668 53.050 0.062 0.000 0.884 196 N CB 0.331 38.859 38.487 0.069 0.000 1.332 196 N HN -0.113 nan 8.380 nan 0.000 0.498 197 V N 0.979 120.933 119.914 0.067 0.000 2.577 197 V HA 0.412 4.407 4.120 -0.207 0.000 0.303 197 V C -0.836 175.324 176.094 0.109 0.000 1.042 197 V CA -1.022 61.337 62.300 0.099 0.000 0.872 197 V CB 1.555 33.434 31.823 0.094 0.000 0.998 197 V HN 0.185 nan 8.190 nan 0.000 0.423 198 F N 5.195 125.145 119.950 0.000 0.000 2.502 198 F HA 0.522 4.928 4.527 -0.202 0.000 0.371 198 F C 0.789 176.691 175.800 0.170 0.000 1.083 198 F CA 0.678 58.654 58.000 -0.040 0.000 1.174 198 F CB 0.556 39.424 39.000 -0.220 0.000 1.096 198 F HN 0.751 nan 8.300 nan 0.000 0.545 199 T N 1.630 116.139 114.554 -0.075 0.000 2.778 199 T HA 0.270 4.496 4.350 -0.207 0.000 0.293 199 T C 0.079 174.855 174.700 0.128 0.000 1.144 199 T CA -0.787 61.417 62.100 0.173 0.000 1.010 199 T CB 1.440 70.346 68.868 0.063 0.000 1.325 199 T HN 0.498 nan 8.240 nan 0.000 0.515 200 N N -0.688 118.125 118.700 0.187 0.000 2.251 200 N HA 0.083 4.699 4.740 -0.207 0.000 0.217 200 N C 0.827 176.317 175.510 -0.032 0.000 1.124 200 N CA -0.210 52.846 53.050 0.010 0.000 0.843 200 N CB -0.083 38.474 38.487 0.118 0.000 1.024 200 N HN 0.764 nan 8.380 nan 0.000 0.501 201 E N 0.080 120.240 120.200 -0.065 0.000 2.171 201 E HA -0.203 4.023 4.350 -0.207 0.000 0.197 201 E C 0.986 177.516 176.600 -0.117 0.000 0.997 201 E CA 0.923 57.280 56.400 -0.071 0.000 0.810 201 E CB -0.221 29.430 29.700 -0.082 0.000 0.738 201 E HN 0.468 nan 8.360 nan 0.000 0.467 202 F N 0.366 120.051 119.950 -0.442 0.000 2.126 202 F HA -0.290 4.114 4.527 -0.206 0.000 0.299 202 F C 1.668 177.173 175.800 -0.492 0.000 1.096 202 F CA 1.524 59.200 58.000 -0.540 0.000 1.255 202 F CB -0.288 38.191 39.000 -0.869 0.000 0.997 202 F HN 0.016 nan 8.300 nan 0.000 0.479 203 Y N 0.468 120.721 120.300 -0.078 0.000 2.133 203 Y HA -0.184 4.241 4.550 -0.208 0.000 0.287 203 Y C 2.424 178.241 175.900 -0.138 0.000 1.134 203 Y CA 1.509 59.518 58.100 -0.151 0.000 1.133 203 Y CB -1.284 37.127 38.460 -0.083 0.000 0.987 203 Y HN 0.039 nan 8.280 nan 0.000 0.502 204 L N -0.046 121.210 121.223 0.056 0.000 1.963 204 L HA -0.343 3.873 4.340 -0.207 0.000 0.220 204 L C 2.270 179.164 176.870 0.039 0.000 1.076 204 L CA 1.785 56.647 54.840 0.038 0.000 0.772 204 L CB -0.754 41.324 42.059 0.031 0.000 0.892 204 L HN 0.252 nan 8.230 nan 0.000 0.435 205 N N -0.216 118.505 118.700 0.035 0.000 2.036 205 N HA -0.216 4.400 4.740 -0.207 0.000 0.195 205 N C 1.678 177.389 175.510 0.334 0.000 1.037 205 N CA 1.162 54.311 53.050 0.165 0.000 0.855 205 N CB -0.630 37.956 38.487 0.166 0.000 1.033 205 N HN 0.094 nan 8.380 nan 0.000 0.423 206 L N 1.030 122.316 121.223 0.104 0.000 2.021 206 L HA -0.115 4.100 4.340 -0.207 0.000 0.215 206 L C 1.964 178.916 176.870 0.137 0.000 1.074 206 L CA 1.527 56.348 54.840 -0.033 0.000 0.760 206 L CB -0.891 40.883 42.059 -0.475 0.000 0.889 206 L HN 0.219 nan 8.230 nan 0.000 0.433 207 L N -1.533 119.724 121.223 0.056 0.000 2.162 207 L HA -0.089 4.127 4.340 -0.207 0.000 0.205 207 L C 1.766 178.680 176.870 0.073 0.000 1.086 207 L CA 1.125 55.990 54.840 0.041 0.000 0.778 207 L CB -0.284 41.779 42.059 0.007 0.000 0.928 207 L HN 0.392 nan 8.230 nan 0.000 0.446 208 N N -1.491 117.257 118.700 0.079 0.000 2.282 208 N HA 0.031 4.646 4.740 -0.207 0.000 0.185 208 N C 0.228 175.724 175.510 -0.024 0.000 1.099 208 N CA -0.249 52.819 53.050 0.029 0.000 0.878 208 N CB 0.758 39.259 38.487 0.023 0.000 0.993 208 N HN 0.176 nan 8.380 nan 0.000 0.481 209 E N 1.276 121.445 120.200 -0.052 0.000 2.312 209 E HA 0.083 4.308 4.350 -0.207 0.000 0.259 209 E C -0.920 175.384 176.600 -0.493 0.000 1.122 209 E CA -0.049 56.112 56.400 -0.399 0.000 0.922 209 E CB 0.985 30.152 29.700 -0.888 0.000 1.109 209 E HN 0.045 nan 8.360 nan 0.000 0.442 210 D N 0.589 120.652 120.400 -0.561 0.000 2.412 210 D HA 0.216 4.732 4.640 -0.207 0.000 0.224 210 D C -1.233 174.840 176.300 -0.377 0.000 1.093 210 D CA -0.384 53.420 54.000 -0.326 0.000 0.850 210 D CB 0.294 40.993 40.800 -0.168 0.000 1.046 210 D HN 0.148 nan 8.370 nan 0.000 0.507 211 W N 4.093 125.493 121.300 0.167 0.000 2.417 211 W HA 0.450 4.986 4.660 -0.207 0.000 0.317 211 W C 0.165 176.912 176.519 0.380 0.000 1.121 211 W CA -0.978 56.539 57.345 0.287 0.000 1.208 211 W CB 1.267 30.927 29.460 0.332 0.000 1.253 211 W HN -0.037 nan 8.180 nan 0.000 0.533 212 K N 3.829 124.549 120.400 0.535 0.000 2.376 212 K HA 0.331 4.527 4.320 -0.207 0.000 0.257 212 K C -1.198 175.364 176.600 -0.063 0.000 0.939 212 K CA -1.371 55.062 56.287 0.243 0.000 0.809 212 K CB 2.416 34.970 32.500 0.090 0.000 1.121 212 K HN 0.359 nan 8.250 nan 0.000 0.425 213 L N 3.685 124.544 121.223 -0.607 0.000 2.485 213 L HA 0.084 4.300 4.340 -0.207 0.000 0.279 213 L C -0.233 176.333 176.870 -0.507 0.000 1.124 213 L CA 0.996 55.157 54.840 -1.132 0.000 0.888 213 L CB -0.365 40.847 42.059 -1.411 0.000 1.217 213 L HN 0.542 nan 8.230 nan 0.000 0.464 214 E N 3.765 123.746 120.200 -0.365 0.000 2.355 214 E HA 0.458 4.684 4.350 -0.207 0.000 0.261 214 E C -1.086 175.407 176.600 -0.177 0.000 0.943 214 E CA -1.235 55.042 56.400 -0.206 0.000 0.806 214 E CB 1.873 31.503 29.700 -0.117 0.000 1.286 214 E HN 0.347 nan 8.360 nan 0.000 0.424 215 K N 1.318 121.641 120.400 -0.128 0.000 2.182 215 K HA 0.208 4.404 4.320 -0.207 0.000 0.262 215 K C -0.514 176.033 176.600 -0.088 0.000 0.957 215 K CA -0.504 55.718 56.287 -0.108 0.000 0.842 215 K CB 0.754 33.196 32.500 -0.097 0.000 1.099 215 K HN 0.433 nan 8.250 nan 0.000 0.438 216 N N 0.812 119.456 118.700 -0.094 0.000 2.538 216 N HA 0.129 4.745 4.740 -0.207 0.000 0.292 216 N C -0.036 175.423 175.510 -0.085 0.000 1.262 216 N CA -0.444 52.556 53.050 -0.084 0.000 0.976 216 N CB 0.400 38.833 38.487 -0.089 0.000 1.161 216 N HN 0.337 nan 8.380 nan 0.000 0.598 217 D N -1.265 119.091 120.400 -0.073 0.000 2.378 217 D HA 0.048 4.564 4.640 -0.207 0.000 0.222 217 D C 0.708 176.963 176.300 -0.074 0.000 0.980 217 D CA 0.683 54.645 54.000 -0.063 0.000 0.907 217 D CB -0.290 40.482 40.800 -0.048 0.000 0.899 217 D HN 0.669 nan 8.370 nan 0.000 0.527 218 A N 0.042 122.799 122.820 -0.105 0.000 2.379 218 A HA 0.063 4.259 4.320 -0.207 0.000 0.236 218 A C 0.804 178.312 177.584 -0.127 0.000 1.272 218 A CA -0.199 51.766 52.037 -0.119 0.000 0.886 218 A CB -0.365 18.538 19.000 -0.161 0.000 0.962 218 A HN 0.203 nan 8.150 nan 0.000 0.504 219 N N -0.227 118.405 118.700 -0.113 0.000 2.735 219 N HA -0.162 4.454 4.740 -0.207 0.000 0.248 219 N C -0.907 174.528 175.510 -0.126 0.000 1.083 219 N CA 0.752 53.742 53.050 -0.101 0.000 0.703 219 N CB -1.081 37.361 38.487 -0.076 0.000 1.005 219 N HN 0.777 nan 8.380 nan 0.000 0.550 220 N N 0.504 119.097 118.700 -0.178 0.000 2.405 220 N HA 0.244 4.860 4.740 -0.207 0.000 0.299 220 N C -0.807 174.626 175.510 -0.128 0.000 1.075 220 N CA -0.613 52.316 53.050 -0.203 0.000 0.884 220 N CB 1.251 39.454 38.487 -0.473 0.000 1.194 220 N HN 0.133 nan 8.380 nan 0.000 0.491 221 E N 1.249 121.405 120.200 -0.074 0.000 2.374 221 E HA 0.137 4.363 4.350 -0.207 0.000 0.260 221 E C -0.440 176.151 176.600 -0.016 0.000 1.101 221 E CA -0.132 56.208 56.400 -0.100 0.000 0.907 221 E CB 0.768 30.373 29.700 -0.157 0.000 1.014 221 E HN 0.527 nan 8.360 nan 0.000 0.427 222 Q N 0.299 120.027 119.800 -0.120 0.000 2.633 222 Q HA 0.328 4.544 4.340 -0.207 0.000 0.289 222 Q C -1.655 174.206 176.000 -0.232 0.000 0.940 222 Q CA -0.983 54.793 55.803 -0.045 0.000 0.785 222 Q CB 0.662 29.492 28.738 0.153 0.000 1.467 222 Q HN 0.441 nan 8.270 nan 0.000 0.401 223 W N 1.423 122.709 121.300 -0.023 0.000 2.331 223 W HA 0.431 4.967 4.660 -0.207 0.000 0.306 223 W C -0.695 175.966 176.519 0.237 0.000 1.162 223 W CA 0.264 57.609 57.345 0.000 0.000 1.232 223 W CB 1.142 30.462 29.460 -0.232 0.000 1.235 223 W HN 0.427 nan 8.180 nan 0.000 0.479 224 D N 1.617 122.306 120.400 0.482 0.000 2.350 224 D HA 0.339 4.855 4.640 -0.207 0.000 0.245 224 D C -0.380 176.127 176.300 0.345 0.000 1.036 224 D CA -0.433 53.803 54.000 0.393 0.000 0.848 224 D CB 2.055 42.940 40.800 0.141 0.000 1.307 224 D HN 0.208 nan 8.370 nan 0.000 0.469 225 S N 0.725 116.483 115.700 0.097 0.000 2.621 225 S HA 0.305 4.650 4.470 -0.207 0.000 0.302 225 S C 0.952 175.391 174.600 -0.267 0.000 1.093 225 S CA -0.681 57.314 58.200 -0.343 0.000 1.017 225 S CB 1.854 64.517 63.200 -0.894 0.000 1.077 225 S HN 0.182 nan 8.310 nan 0.000 0.517 226 K N 1.650 121.874 120.400 -0.294 0.000 2.148 226 K HA 0.012 4.208 4.320 -0.207 0.000 0.204 226 K C 2.039 178.462 176.600 -0.296 0.000 1.050 226 K CA 1.040 57.189 56.287 -0.230 0.000 0.942 226 K CB -1.129 31.259 32.500 -0.188 0.000 0.724 226 K HN 0.526 nan 8.250 nan 0.000 0.446 227 S N -0.184 115.243 115.700 -0.455 0.000 2.399 227 S HA -0.050 4.296 4.470 -0.207 0.000 0.231 227 S C 1.387 175.587 174.600 -0.666 0.000 1.022 227 S CA 1.520 59.342 58.200 -0.629 0.000 0.983 227 S CB -0.126 62.460 63.200 -1.023 0.000 0.803 227 S HN 0.676 nan 8.310 nan 0.000 0.480 228 G N -0.942 107.519 108.800 -0.565 0.000 2.183 228 G HA2 -0.138 3.698 3.960 -0.207 0.000 0.168 228 G HA3 -0.138 3.698 3.960 -0.207 0.000 0.168 228 G C -0.192 174.658 174.900 -0.083 0.000 1.008 228 G CA -0.333 44.600 45.100 -0.278 0.000 0.677 228 G HN 0.351 nan 8.290 nan 0.000 0.498 229 Y N 0.379 120.700 120.300 0.035 0.000 2.334 229 Y HA 0.831 5.258 4.550 -0.206 0.000 0.325 229 Y C 0.722 176.788 175.900 0.277 0.000 1.308 229 Y CA -1.022 57.161 58.100 0.138 0.000 1.389 229 Y CB 0.736 39.357 38.460 0.269 0.000 1.328 229 Y HN 0.397 nan 8.280 nan 0.000 0.532 230 M N 0.501 120.323 119.600 0.371 0.000 2.667 230 M HA 0.829 5.185 4.480 -0.207 0.000 0.286 230 M C -1.518 174.804 176.300 0.036 0.000 1.270 230 M CA -0.774 54.672 55.300 0.243 0.000 0.826 230 M CB 2.475 35.079 32.600 0.007 0.000 1.743 230 M HN 0.300 nan 8.290 nan 0.000 0.460 231 M N 2.007 121.612 119.600 0.009 0.000 2.378 231 M HA 0.530 4.885 4.480 -0.207 0.000 0.289 231 M C -1.467 174.931 176.300 0.162 0.000 1.136 231 M CA -0.401 54.919 55.300 0.034 0.000 0.917 231 M CB 2.243 34.651 32.600 -0.320 0.000 1.669 231 M HN 0.876 nan 8.290 nan 0.000 0.461 232 L N 3.457 124.809 121.223 0.214 0.000 2.452 232 L HA 0.180 4.396 4.340 -0.207 0.000 0.267 232 L C -1.247 175.752 176.870 0.215 0.000 1.188 232 L CA -1.336 53.558 54.840 0.090 0.000 0.821 232 L CB 0.090 42.134 42.059 -0.025 0.000 1.102 232 L HN 0.446 nan 8.230 nan 0.000 0.470 233 P HA -0.211 nan 4.420 nan 0.000 0.216 233 P C 1.520 178.970 177.300 0.250 0.000 1.154 233 P CA 1.851 65.141 63.100 0.318 0.000 0.865 233 P CB -0.102 31.730 31.700 0.219 0.000 0.789 234 T N -3.774 110.885 114.554 0.175 0.000 2.821 234 T HA -0.149 4.076 4.350 -0.207 0.000 0.267 234 T C 1.485 176.269 174.700 0.139 0.000 1.046 234 T CA 1.387 63.590 62.100 0.171 0.000 1.139 234 T CB -1.091 67.876 68.868 0.165 0.000 0.871 234 T HN 0.025 nan 8.240 nan 0.000 0.454 235 D N 0.363 120.850 120.400 0.145 0.000 2.097 235 D HA -0.080 4.436 4.640 -0.207 0.000 0.195 235 D C 1.725 178.025 176.300 0.000 0.000 0.989 235 D CA 1.205 55.291 54.000 0.144 0.000 0.827 235 D CB -0.564 40.382 40.800 0.244 0.000 0.966 235 D HN 0.502 nan 8.370 nan 0.000 0.456 236 Y N 1.656 121.860 120.300 -0.159 0.000 2.293 236 Y HA -0.207 4.219 4.550 -0.207 0.000 0.291 236 Y C 2.423 178.180 175.900 -0.238 0.000 1.137 236 Y CA 1.567 59.430 58.100 -0.395 0.000 1.202 236 Y CB -0.144 37.904 38.460 -0.686 0.000 0.990 236 Y HN -0.046 nan 8.280 nan 0.000 0.537 237 S N -0.340 115.383 115.700 0.039 0.000 2.469 237 S HA -0.168 4.178 4.470 -0.207 0.000 0.238 237 S C 1.849 176.480 174.600 0.052 0.000 0.998 237 S CA 1.130 59.377 58.200 0.078 0.000 0.957 237 S CB -0.873 62.443 63.200 0.193 0.000 0.764 237 S HN 0.568 nan 8.310 nan 0.000 0.514 238 L N 1.093 122.292 121.223 -0.040 0.000 2.265 238 L HA 0.042 4.258 4.340 -0.207 0.000 0.215 238 L C 2.299 179.142 176.870 -0.045 0.000 1.117 238 L CA 1.386 56.210 54.840 -0.027 0.000 0.782 238 L CB -0.587 41.407 42.059 -0.107 0.000 0.914 238 L HN 0.580 nan 8.230 nan 0.000 0.441 239 I N -4.669 115.756 120.570 -0.241 0.000 3.956 239 I HA -0.014 4.032 4.170 -0.207 0.000 0.333 239 I C 1.825 177.820 176.117 -0.203 0.000 1.302 239 I CA 0.206 61.353 61.300 -0.255 0.000 1.122 239 I CB -0.054 37.696 38.000 -0.417 0.000 1.013 239 I HN 0.200 nan 8.210 nan 0.000 0.405 240 Q N 1.535 121.243 119.800 -0.154 0.000 2.250 240 Q HA 0.045 4.261 4.340 -0.207 0.000 0.200 240 Q C 0.148 176.144 176.000 -0.006 0.000 0.941 240 Q CA 0.585 56.352 55.803 -0.061 0.000 0.872 240 Q CB 0.039 28.779 28.738 0.004 0.000 0.965 240 Q HN 0.531 nan 8.270 nan 0.000 0.480 241 D N 1.359 121.778 120.400 0.032 0.000 2.350 241 D HA 0.010 4.525 4.640 -0.207 0.000 0.249 241 D C -1.648 174.638 176.300 -0.023 0.000 1.119 241 D CA -1.859 52.136 54.000 -0.008 0.000 0.886 241 D CB 1.304 42.064 40.800 -0.066 0.000 1.195 241 D HN -0.138 nan 8.370 nan 0.000 0.437 242 P HA -0.075 nan 4.420 nan 0.000 0.222 242 P C 0.683 177.950 177.300 -0.054 0.000 1.153 242 P CA 1.066 64.138 63.100 -0.047 0.000 0.798 242 P CB 0.347 32.020 31.700 -0.046 0.000 0.796 243 K N -1.339 119.002 120.400 -0.098 0.000 2.044 243 K HA -0.086 4.110 4.320 -0.207 0.000 0.204 243 K C 2.336 178.942 176.600 0.009 0.000 1.049 243 K CA 1.048 57.282 56.287 -0.088 0.000 0.945 243 K CB -0.576 31.828 32.500 -0.161 0.000 0.724 243 K HN -0.031 nan 8.250 nan 0.000 0.440 244 Y N 1.294 121.566 120.300 -0.048 0.000 2.081 244 Y HA -0.259 4.167 4.550 -0.207 0.000 0.280 244 Y C 2.232 178.081 175.900 -0.085 0.000 1.163 244 Y CA 0.771 58.837 58.100 -0.056 0.000 1.135 244 Y CB -0.994 37.446 38.460 -0.033 0.000 0.970 244 Y HN 0.021 nan 8.280 nan 0.000 0.498 245 L N -0.360 120.919 121.223 0.093 0.000 2.021 245 L HA -0.254 3.961 4.340 -0.207 0.000 0.215 245 L C 2.364 179.205 176.870 -0.048 0.000 1.074 245 L CA 2.116 56.951 54.840 -0.007 0.000 0.760 245 L CB -1.152 40.888 42.059 -0.032 0.000 0.889 245 L HN 0.074 nan 8.230 nan 0.000 0.433 246 S N -0.506 115.165 115.700 -0.049 0.000 2.370 246 S HA -0.149 4.197 4.470 -0.207 0.000 0.226 246 S C 1.906 176.417 174.600 -0.148 0.000 1.033 246 S CA 1.824 59.975 58.200 -0.081 0.000 1.011 246 S CB -0.450 62.710 63.200 -0.066 0.000 0.852 246 S HN 0.523 nan 8.310 nan 0.000 0.457 247 I N 0.840 121.304 120.570 -0.177 0.000 2.315 247 I HA -0.105 3.941 4.170 -0.207 0.000 0.248 247 I C 2.130 177.938 176.117 -0.515 0.000 1.117 247 I CA 0.606 61.671 61.300 -0.391 0.000 1.404 247 I CB -0.459 37.337 38.000 -0.341 0.000 1.071 247 I HN 0.109 nan 8.210 nan 0.000 0.419 248 V N 1.187 120.944 119.914 -0.263 0.000 2.332 248 V HA -0.319 3.676 4.120 -0.207 0.000 0.248 248 V C 2.386 178.372 176.094 -0.180 0.000 1.055 248 V CA 2.007 64.201 62.300 -0.177 0.000 1.038 248 V CB -0.701 31.116 31.823 -0.010 0.000 0.651 248 V HN 0.421 nan 8.190 nan 0.000 0.450 249 K N -0.249 120.065 120.400 -0.143 0.000 2.211 249 K HA -0.186 4.010 4.320 -0.207 0.000 0.203 249 K C 2.138 178.665 176.600 -0.121 0.000 1.050 249 K CA 1.345 57.572 56.287 -0.099 0.000 0.945 249 K CB -0.106 32.349 32.500 -0.074 0.000 0.732 249 K HN 0.617 nan 8.250 nan 0.000 0.451 250 E N 0.152 120.222 120.200 -0.216 0.000 2.072 250 E HA -0.177 4.049 4.350 -0.207 0.000 0.190 250 E C 1.329 177.881 176.600 -0.081 0.000 0.982 250 E CA 1.018 57.308 56.400 -0.183 0.000 0.803 250 E CB 0.047 29.575 29.700 -0.287 0.000 0.755 250 E HN 0.271 nan 8.360 nan 0.000 0.453 251 Y N 0.108 120.248 120.300 -0.267 0.000 2.373 251 Y HA 0.107 4.533 4.550 -0.206 0.000 0.293 251 Y C 2.245 177.990 175.900 -0.259 0.000 1.129 251 Y CA 0.589 58.460 58.100 -0.382 0.000 1.226 251 Y CB -0.865 36.961 38.460 -1.057 0.000 1.000 251 Y HN 0.181 nan 8.280 nan 0.000 0.549 252 A N 0.061 122.864 122.820 -0.029 0.000 2.015 252 A HA -0.133 4.063 4.320 -0.207 0.000 0.219 252 A C 1.846 179.451 177.584 0.035 0.000 1.163 252 A CA 1.505 53.572 52.037 0.049 0.000 0.646 252 A CB -0.400 18.631 19.000 0.051 0.000 0.806 252 A HN 0.381 nan 8.150 nan 0.000 0.448 253 N N -0.372 118.341 118.700 0.021 0.000 2.236 253 N HA 0.034 4.650 4.740 -0.207 0.000 0.196 253 N C -0.852 174.678 175.510 0.034 0.000 1.114 253 N CA 0.305 53.367 53.050 0.019 0.000 0.859 253 N CB 0.663 39.152 38.487 0.003 0.000 0.982 253 N HN 0.358 nan 8.380 nan 0.000 0.493 254 D N 0.319 120.757 120.400 0.064 0.000 2.323 254 D HA 0.128 4.644 4.640 -0.207 0.000 0.242 254 D C 0.639 177.000 176.300 0.101 0.000 1.347 254 D CA -0.227 53.819 54.000 0.076 0.000 0.988 254 D CB 1.095 41.953 40.800 0.097 0.000 1.314 254 D HN -0.169 nan 8.370 nan 0.000 0.564 255 Q N 1.505 121.326 119.800 0.035 0.000 2.030 255 Q HA -0.189 4.027 4.340 -0.207 0.000 0.204 255 Q C 0.877 176.849 176.000 -0.045 0.000 0.986 255 Q CA 2.012 57.801 55.803 -0.023 0.000 0.843 255 Q CB 0.212 28.857 28.738 -0.155 0.000 0.904 255 Q HN 0.461 nan 8.270 nan 0.000 0.420 256 D N -0.392 119.975 120.400 -0.054 0.000 2.117 256 D HA -0.172 4.344 4.640 -0.207 0.000 0.197 256 D C 1.685 178.043 176.300 0.097 0.000 0.987 256 D CA 1.056 55.050 54.000 -0.011 0.000 0.829 256 D CB 0.051 40.847 40.800 -0.007 0.000 0.961 256 D HN -0.071 nan 8.370 nan 0.000 0.460 257 K N -0.218 120.256 120.400 0.124 0.000 2.032 257 K HA -0.153 4.042 4.320 -0.207 0.000 0.209 257 K C 1.929 178.623 176.600 0.157 0.000 1.048 257 K CA 1.045 57.432 56.287 0.167 0.000 0.927 257 K CB -1.008 31.625 32.500 0.222 0.000 0.712 257 K HN 0.209 nan 8.250 nan 0.000 0.441 258 F N 0.250 120.168 119.950 -0.055 0.000 2.069 258 F HA -0.166 4.239 4.527 -0.203 0.000 0.298 258 F C 1.768 177.609 175.800 0.067 0.000 1.113 258 F CA 1.441 59.223 58.000 -0.364 0.000 1.214 258 F CB -0.798 38.043 39.000 -0.266 0.000 0.978 258 F HN 0.007 nan 8.300 nan 0.000 0.474 259 F N 1.194 120.970 119.950 -0.291 0.000 2.126 259 F HA -0.175 4.227 4.527 -0.208 0.000 0.299 259 F C 2.461 178.146 175.800 -0.193 0.000 1.096 259 F CA 1.697 59.505 58.000 -0.319 0.000 1.255 259 F CB -1.091 37.840 39.000 -0.115 0.000 0.997 259 F HN 0.014 nan 8.300 nan 0.000 0.479 260 K N -0.263 120.188 120.400 0.085 0.000 2.057 260 K HA -0.149 4.047 4.320 -0.207 0.000 0.206 260 K C 1.780 178.388 176.600 0.012 0.000 1.050 260 K CA 1.495 57.808 56.287 0.044 0.000 0.935 260 K CB -0.248 32.289 32.500 0.062 0.000 0.715 260 K HN 0.080 nan 8.250 nan 0.000 0.439 261 D N 0.410 120.818 120.400 0.014 0.000 2.097 261 D HA -0.172 4.344 4.640 -0.207 0.000 0.195 261 D C 1.598 177.900 176.300 0.003 0.000 0.989 261 D CA 0.909 54.933 54.000 0.040 0.000 0.827 261 D CB -0.280 40.593 40.800 0.121 0.000 0.966 261 D HN 0.051 nan 8.370 nan 0.000 0.456 262 F N 1.283 121.096 119.950 -0.229 0.000 2.091 262 F HA -0.259 4.143 4.527 -0.208 0.000 0.299 262 F C 2.569 178.293 175.800 -0.127 0.000 1.103 262 F CA 1.746 59.612 58.000 -0.224 0.000 1.228 262 F CB -0.450 38.261 39.000 -0.482 0.000 0.984 262 F HN -0.123 nan 8.300 nan 0.000 0.477 263 S N -0.217 115.443 115.700 -0.067 0.000 2.383 263 S HA -0.244 4.102 4.470 -0.207 0.000 0.229 263 S C 2.103 176.651 174.600 -0.086 0.000 1.030 263 S CA 1.755 59.910 58.200 -0.075 0.000 1.002 263 S CB -0.361 62.815 63.200 -0.040 0.000 0.829 263 S HN 0.501 nan 8.310 nan 0.000 0.467 264 K N 0.584 120.940 120.400 -0.074 0.000 2.001 264 K HA 0.050 4.246 4.320 -0.207 0.000 0.208 264 K C 2.511 179.063 176.600 -0.080 0.000 1.048 264 K CA 1.169 57.420 56.287 -0.060 0.000 0.932 264 K CB -0.439 32.044 32.500 -0.028 0.000 0.715 264 K HN 0.412 nan 8.250 nan 0.000 0.437 265 A N 1.125 123.883 122.820 -0.103 0.000 1.902 265 A HA -0.180 4.016 4.320 -0.207 0.000 0.217 265 A C 2.001 179.523 177.584 -0.103 0.000 1.181 265 A CA 1.176 53.160 52.037 -0.089 0.000 0.623 265 A CB -0.703 18.247 19.000 -0.082 0.000 0.818 265 A HN 0.288 nan 8.150 nan 0.000 0.443 266 F N 0.787 120.438 119.950 -0.498 0.000 2.095 266 F HA -0.182 4.220 4.527 -0.209 0.000 0.298 266 F C 2.263 177.956 175.800 -0.178 0.000 1.104 266 F CA 2.010 59.740 58.000 -0.450 0.000 1.232 266 F CB -0.502 38.049 39.000 -0.748 0.000 0.987 266 F HN 0.490 nan 8.300 nan 0.000 0.475 267 E N 0.169 120.293 120.200 -0.126 0.000 2.051 267 E HA -0.294 3.932 4.350 -0.207 0.000 0.192 267 E C 2.366 178.877 176.600 -0.149 0.000 0.991 267 E CA 1.473 57.782 56.400 -0.152 0.000 0.799 267 E CB -0.279 29.364 29.700 -0.096 0.000 0.748 267 E HN 0.433 nan 8.360 nan 0.000 0.449 268 K N 0.506 120.841 120.400 -0.107 0.000 2.032 268 K HA -0.211 3.985 4.320 -0.207 0.000 0.209 268 K C 2.302 178.839 176.600 -0.105 0.000 1.048 268 K CA 1.505 57.737 56.287 -0.090 0.000 0.927 268 K CB -0.316 32.157 32.500 -0.046 0.000 0.712 268 K HN 0.205 nan 8.250 nan 0.000 0.441 269 L N 1.147 122.330 121.223 -0.066 0.000 2.127 269 L HA -0.115 4.100 4.340 -0.207 0.000 0.211 269 L C 1.866 178.679 176.870 -0.095 0.000 1.089 269 L CA 1.517 56.354 54.840 -0.006 0.000 0.757 269 L CB -0.108 42.028 42.059 0.128 0.000 0.899 269 L HN 0.273 nan 8.230 nan 0.000 0.434 270 L N -1.268 119.846 121.223 -0.183 0.000 2.341 270 L HA -0.022 4.194 4.340 -0.207 0.000 0.214 270 L C 1.930 178.720 176.870 -0.134 0.000 1.115 270 L CA 0.685 55.422 54.840 -0.170 0.000 0.820 270 L CB -0.281 41.640 42.059 -0.230 0.000 0.944 270 L HN 0.333 nan 8.230 nan 0.000 0.452 271 E N -0.797 119.316 120.200 -0.144 0.000 2.472 271 E HA 0.037 4.263 4.350 -0.207 0.000 0.196 271 E C 0.023 176.477 176.600 -0.243 0.000 1.033 271 E CA -0.386 55.964 56.400 -0.084 0.000 0.886 271 E CB 0.327 30.046 29.700 0.031 0.000 0.944 271 E HN 0.301 nan 8.360 nan 0.000 0.492 272 N N 0.847 119.276 118.700 -0.452 0.000 2.357 272 N HA -0.058 4.558 4.740 -0.207 0.000 0.257 272 N C 0.998 175.803 175.510 -1.176 0.000 1.250 272 N CA 1.434 53.882 53.050 -1.003 0.000 0.862 272 N CB 0.877 38.523 38.487 -1.402 0.000 1.066 272 N HN 0.345 nan 8.380 nan 0.000 0.468 273 G N 1.530 109.736 108.800 -0.990 0.000 2.205 273 G HA2 -0.295 3.541 3.960 -0.207 0.000 0.261 273 G HA3 -0.295 3.541 3.960 -0.207 0.000 0.261 273 G C 0.191 174.997 174.900 -0.157 0.000 0.980 273 G CA 0.110 45.039 45.100 -0.285 0.000 0.632 273 G HN 0.556 nan 8.290 nan 0.000 0.533 274 I N 1.824 122.229 120.570 -0.275 0.000 2.385 274 I HA 0.413 4.459 4.170 -0.207 0.000 0.294 274 I C 0.368 176.233 176.117 -0.420 0.000 0.988 274 I CA -0.374 60.705 61.300 -0.369 0.000 1.265 274 I CB 1.757 39.452 38.000 -0.508 0.000 1.388 274 I HN -0.020 nan 8.210 nan 0.000 0.480 275 T N 6.463 120.776 114.554 -0.402 0.000 2.744 275 T HA 0.435 4.661 4.350 -0.207 0.000 0.291 275 T C -0.499 173.991 174.700 -0.350 0.000 0.957 275 T CA -0.183 61.755 62.100 -0.269 0.000 1.002 275 T CB 0.044 68.816 68.868 -0.159 0.000 0.919 275 T HN 0.095 nan 8.240 nan 0.000 0.468 276 F N 4.288 124.198 119.950 -0.067 0.000 2.385 276 F HA 0.393 4.800 4.527 -0.201 0.000 0.360 276 F C -1.659 174.106 175.800 -0.058 0.000 1.122 276 F CA -2.480 55.477 58.000 -0.072 0.000 1.090 276 F CB 0.473 39.407 39.000 -0.111 0.000 1.150 276 F HN 0.367 nan 8.300 nan 0.000 0.472 277 P HA 0.003 nan 4.420 nan 0.000 0.269 277 P C 0.426 177.757 177.300 0.052 0.000 1.211 277 P CA -0.264 62.871 63.100 0.058 0.000 0.781 277 P CB 0.761 32.489 31.700 0.047 0.000 0.877 278 K N 1.334 121.749 120.400 0.025 0.000 2.103 278 K HA -0.139 4.056 4.320 -0.207 0.000 0.204 278 K C 0.984 177.585 176.600 0.001 0.000 1.052 278 K CA 1.721 58.012 56.287 0.007 0.000 0.945 278 K CB -0.753 31.747 32.500 0.000 0.000 0.722 278 K HN 0.356 nan 8.250 nan 0.000 0.443 279 D N 0.900 121.306 120.400 0.010 0.000 2.371 279 D HA 0.033 4.549 4.640 -0.207 0.000 0.234 279 D C 0.068 176.377 176.300 0.014 0.000 1.049 279 D CA 0.118 54.123 54.000 0.009 0.000 0.907 279 D CB -0.216 40.593 40.800 0.016 0.000 0.891 279 D HN 0.379 nan 8.370 nan 0.000 0.531 280 A N 1.494 124.325 122.820 0.017 0.000 2.407 280 A HA 0.452 4.647 4.320 -0.207 0.000 0.248 280 A C -1.870 175.685 177.584 -0.048 0.000 1.082 280 A CA -1.097 50.950 52.037 0.016 0.000 0.785 280 A CB -0.117 18.924 19.000 0.068 0.000 1.020 280 A HN 0.136 nan 8.150 nan 0.000 0.489 281 P HA 0.122 nan 4.420 nan 0.000 0.268 281 P C -0.014 177.121 177.300 -0.275 0.000 1.208 281 P CA -0.087 62.941 63.100 -0.120 0.000 0.777 281 P CB 0.320 31.977 31.700 -0.071 0.000 0.875 282 S N 2.649 118.195 115.700 -0.257 0.000 2.580 282 S HA 0.235 4.580 4.470 -0.207 0.000 0.266 282 S C -2.133 172.145 174.600 -0.538 0.000 1.354 282 S CA -0.959 57.046 58.200 -0.325 0.000 1.008 282 S CB -1.237 61.833 63.200 -0.216 0.000 0.898 282 S HN 0.388 nan 8.310 nan 0.000 0.555 283 P HA 0.209 nan 4.420 nan 0.000 0.268 283 P C -0.765 176.227 177.300 -0.513 0.000 1.208 283 P CA -0.094 62.653 63.100 -0.587 0.000 0.777 283 P CB 0.137 31.611 31.700 -0.376 0.000 0.875 284 F N 0.984 120.835 119.950 -0.166 0.000 2.379 284 F HA 0.381 4.727 4.527 -0.301 0.000 0.332 284 F C 0.782 176.344 175.800 -0.396 0.000 1.096 284 F CA -0.481 57.343 58.000 -0.294 0.000 1.105 284 F CB 0.342 39.057 39.000 -0.474 0.000 1.189 284 F HN 0.029 nan 8.300 nan 0.000 0.515 285 I N 3.980 124.453 120.570 -0.161 0.000 2.437 285 I HA 0.227 4.273 4.170 -0.207 0.000 0.279 285 I C -1.020 175.032 176.117 -0.108 0.000 1.028 285 I CA -0.500 60.717 61.300 -0.138 0.000 1.142 285 I CB 0.465 38.426 38.000 -0.065 0.000 1.266 285 I HN 0.302 nan 8.210 nan 0.000 0.461 286 F N 5.127 125.114 119.950 0.061 0.000 2.412 286 F HA 0.309 4.727 4.527 -0.182 0.000 0.348 286 F C 1.196 176.828 175.800 -0.279 0.000 1.102 286 F CA -0.472 57.413 58.000 -0.191 0.000 1.196 286 F CB 0.719 39.313 39.000 -0.677 0.000 1.144 286 F HN 0.326 nan 8.300 nan 0.000 0.541 287 K N 0.584 120.963 120.400 -0.035 0.000 2.126 287 K HA 0.421 4.616 4.320 -0.207 0.000 0.257 287 K C 0.280 176.815 176.600 -0.108 0.000 1.007 287 K CA -0.735 55.530 56.287 -0.037 0.000 0.928 287 K CB 0.442 32.959 32.500 0.029 0.000 1.013 287 K HN 0.706 nan 8.250 nan 0.000 0.473 288 T N -1.607 112.972 114.554 0.043 0.000 2.770 288 T HA 0.165 4.390 4.350 -0.207 0.000 0.281 288 T C 1.553 176.350 174.700 0.161 0.000 0.981 288 T CA -0.722 61.487 62.100 0.181 0.000 0.955 288 T CB 0.325 69.295 68.868 0.169 0.000 1.060 288 T HN 0.521 nan 8.240 nan 0.000 0.531 289 L N -0.101 121.236 121.223 0.191 0.000 2.017 289 L HA -0.043 4.173 4.340 -0.207 0.000 0.208 289 L C 3.059 179.983 176.870 0.090 0.000 1.073 289 L CA 2.014 56.929 54.840 0.125 0.000 0.745 289 L CB -0.828 41.294 42.059 0.106 0.000 0.894 289 L HN 0.912 nan 8.230 nan 0.000 0.432 290 E N 0.908 121.162 120.200 0.089 0.000 2.065 290 E HA -0.298 3.928 4.350 -0.207 0.000 0.201 290 E C 1.941 178.578 176.600 0.062 0.000 1.016 290 E CA 1.993 58.435 56.400 0.071 0.000 0.818 290 E CB -0.027 29.716 29.700 0.072 0.000 0.749 290 E HN 0.508 nan 8.360 nan 0.000 0.453 291 E N -0.336 119.904 120.200 0.065 0.000 2.268 291 E HA -0.182 4.044 4.350 -0.207 0.000 0.195 291 E C 2.096 178.726 176.600 0.049 0.000 0.995 291 E CA 0.851 57.283 56.400 0.053 0.000 0.836 291 E CB 0.036 29.766 29.700 0.050 0.000 0.763 291 E HN 0.396 nan 8.360 nan 0.000 0.491 292 Q N -1.089 118.744 119.800 0.056 0.000 2.376 292 Q HA 0.071 4.287 4.340 -0.207 0.000 0.206 292 Q C 1.074 177.102 176.000 0.046 0.000 0.921 292 Q CA 0.538 56.372 55.803 0.051 0.000 0.911 292 Q CB 0.929 29.701 28.738 0.057 0.000 1.032 292 Q HN 0.375 nan 8.270 nan 0.000 0.510 293 G N 0.306 109.135 108.800 0.048 0.000 2.157 293 G HA2 -0.227 3.608 3.960 -0.207 0.000 0.239 293 G HA3 -0.227 3.608 3.960 -0.207 0.000 0.239 293 G C 0.021 174.947 174.900 0.043 0.000 0.982 293 G CA 0.011 45.136 45.100 0.042 0.000 0.650 293 G HN 0.179 nan 8.290 nan 0.000 0.527 294 L N 0.000 121.253 121.223 0.050 0.000 2.949 294 L HA 0.000 4.216 4.340 -0.207 0.000 0.249 294 L CA 0.000 54.869 54.840 0.048 0.000 0.813 294 L CB 0.000 42.091 42.059 0.053 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502