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 2udp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD QPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.126 0.000 1.140 1 M CA 0.000 55.411 55.300 0.186 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 R N 1.194 121.724 120.500 0.050 0.000 2.233 2 R HA 0.575 4.914 4.340 -0.002 0.000 0.334 2 R C -1.042 175.258 176.300 -0.000 0.000 1.037 2 R CA -0.478 55.642 56.100 0.034 0.000 0.920 2 R CB 1.579 31.901 30.300 0.036 0.000 1.137 2 R HN 0.413 nan 8.270 nan 0.000 0.492 3 V N 5.622 125.528 119.914 -0.013 0.000 2.370 3 V HA 0.288 4.407 4.120 -0.002 0.000 0.283 3 V C -0.803 175.276 176.094 -0.026 0.000 1.023 3 V CA -1.081 61.198 62.300 -0.035 0.000 0.857 3 V CB 1.502 33.279 31.823 -0.076 0.000 0.985 3 V HN 0.549 nan 8.190 nan 0.000 0.443 4 L N 8.230 129.442 121.223 -0.019 0.000 2.283 4 L HA 0.507 4.845 4.340 -0.002 0.000 0.287 4 L C -0.402 176.479 176.870 0.018 0.000 1.073 4 L CA 0.477 55.311 54.840 -0.010 0.000 0.822 4 L CB 1.229 43.292 42.059 0.008 0.000 1.186 4 L HN 0.494 nan 8.230 nan 0.000 0.436 5 V N 4.609 124.548 119.914 0.042 0.000 2.294 5 V HA 0.309 4.427 4.120 -0.002 0.000 0.272 5 V C 0.554 176.741 176.094 0.155 0.000 1.027 5 V CA -0.414 61.955 62.300 0.116 0.000 0.823 5 V CB 0.847 32.759 31.823 0.148 0.000 1.030 5 V HN 0.876 nan 8.190 nan 0.000 0.457 6 T N 1.158 115.826 114.554 0.190 0.000 2.918 6 T HA 0.481 4.830 4.350 -0.002 0.000 0.302 6 T C 1.229 176.096 174.700 0.279 0.000 1.045 6 T CA 0.529 62.767 62.100 0.230 0.000 1.114 6 T CB 1.284 70.359 68.868 0.346 0.000 0.965 6 T HN 1.766 nan 8.240 nan 0.000 0.540 7 G N 1.662 110.589 108.800 0.212 0.000 2.179 7 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.257 7 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.257 7 G C 1.038 176.013 174.900 0.125 0.000 1.010 7 G CA 0.297 45.505 45.100 0.181 0.000 0.736 7 G HN 1.460 nan 8.290 nan 0.000 0.513 8 G N 0.319 109.199 108.800 0.134 0.000 2.470 8 G HA2 0.095 4.053 3.960 -0.002 0.000 0.220 8 G HA3 0.095 4.053 3.960 -0.002 0.000 0.220 8 G C 1.861 176.748 174.900 -0.023 0.000 1.121 8 G CA 1.742 46.876 45.100 0.057 0.000 0.766 8 G HN 1.516 nan 8.290 nan 0.000 0.553 9 S N -0.053 115.656 115.700 0.016 0.000 2.558 9 S HA 0.340 4.808 4.470 -0.002 0.000 0.217 9 S C 1.453 175.997 174.600 -0.093 0.000 0.975 9 S CA 0.195 58.347 58.200 -0.079 0.000 0.912 9 S CB 0.231 63.371 63.200 -0.100 0.000 0.776 9 S HN 0.449 nan 8.310 nan 0.000 0.526 10 G N 0.417 109.191 108.800 -0.043 0.000 2.553 10 G HA2 0.325 4.284 3.960 -0.002 0.000 0.278 10 G HA3 0.325 4.284 3.960 -0.002 0.000 0.278 10 G C 0.324 175.230 174.900 0.011 0.000 1.349 10 G CA -0.319 44.781 45.100 0.000 0.000 1.037 10 G HN 0.171 nan 8.290 nan 0.000 0.508 11 Y N -0.101 120.164 120.300 -0.058 0.000 2.036 11 Y HA -0.148 4.399 4.550 -0.005 0.000 0.273 11 Y C 2.643 178.503 175.900 -0.067 0.000 1.135 11 Y CA 1.945 60.032 58.100 -0.023 0.000 1.106 11 Y CB -0.525 37.922 38.460 -0.022 0.000 0.976 11 Y HN 0.271 nan 8.280 nan 0.000 0.483 12 I N 0.076 120.371 120.570 -0.457 0.000 2.202 12 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 12 I C 2.690 178.273 176.117 -0.890 0.000 1.091 12 I CA 1.420 62.246 61.300 -0.790 0.000 1.368 12 I CB -1.151 36.407 38.000 -0.736 0.000 1.058 12 I HN 0.393 nan 8.210 nan 0.000 0.410 13 G N 0.909 109.073 108.800 -1.061 0.000 2.418 13 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.217 13 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.217 13 G C 1.825 176.466 174.900 -0.433 0.000 1.158 13 G CA 1.154 45.632 45.100 -1.037 0.000 0.771 13 G HN 0.512 nan 8.290 nan 0.000 0.545 14 S N 0.649 116.173 115.700 -0.294 0.000 2.356 14 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 14 S C 2.048 176.492 174.600 -0.259 0.000 1.032 14 S CA 1.737 59.790 58.200 -0.244 0.000 1.005 14 S CB -0.775 62.270 63.200 -0.257 0.000 0.867 14 S HN 0.511 nan 8.310 nan 0.000 0.449 15 H N 1.615 120.525 119.070 -0.267 0.000 2.387 15 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 15 H C 2.474 177.710 175.328 -0.153 0.000 1.090 15 H CA 1.927 57.864 56.048 -0.187 0.000 1.332 15 H CB -0.879 28.742 29.762 -0.236 0.000 1.386 15 H HN 0.428 nan 8.280 nan 0.000 0.516 16 T N -0.527 113.949 114.554 -0.129 0.000 2.746 16 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 16 T C 2.336 177.026 174.700 -0.016 0.000 1.039 16 T CA 1.369 63.422 62.100 -0.079 0.000 1.142 16 T CB -0.612 68.185 68.868 -0.119 0.000 0.866 16 T HN 0.477 nan 8.240 nan 0.000 0.444 17 C N 1.040 120.308 119.300 -0.054 0.000 2.413 17 C HA -0.016 4.443 4.460 -0.002 0.000 0.277 17 C C 2.845 177.824 174.990 -0.020 0.000 1.265 17 C CA 0.121 59.122 59.018 -0.028 0.000 1.752 17 C CB -1.230 26.474 27.740 -0.060 0.000 1.998 17 C HN 0.351 nan 8.230 nan 0.000 0.489 18 V N 0.480 120.369 119.914 -0.042 0.000 2.427 18 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 18 V C 2.622 178.739 176.094 0.038 0.000 1.051 18 V CA 1.752 64.038 62.300 -0.024 0.000 1.048 18 V CB -0.572 31.220 31.823 -0.051 0.000 0.666 18 V HN 0.538 nan 8.190 nan 0.000 0.456 19 Q N -0.582 119.253 119.800 0.058 0.000 2.123 19 Q HA -0.026 4.313 4.340 -0.002 0.000 0.199 19 Q C 2.244 178.306 176.000 0.102 0.000 0.966 19 Q CA 1.313 57.166 55.803 0.085 0.000 0.845 19 Q CB -0.345 28.447 28.738 0.090 0.000 0.907 19 Q HN 0.530 nan 8.270 nan 0.000 0.439 20 L N 0.106 121.391 121.223 0.104 0.000 2.046 20 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 20 L C 2.361 179.348 176.870 0.195 0.000 1.077 20 L CA 0.843 55.790 54.840 0.177 0.000 0.747 20 L CB -0.469 41.650 42.059 0.100 0.000 0.896 20 L HN 0.156 nan 8.230 nan 0.000 0.432 21 L N -0.899 120.383 121.223 0.098 0.000 2.083 21 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 21 L C 2.665 179.562 176.870 0.046 0.000 1.083 21 L CA 1.191 56.068 54.840 0.062 0.000 0.752 21 L CB -0.569 41.505 42.059 0.025 0.000 0.899 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 Q N -0.199 119.633 119.800 0.053 0.000 2.291 22 Q HA -0.166 4.172 4.340 -0.002 0.000 0.206 22 Q C 1.285 177.297 176.000 0.021 0.000 0.976 22 Q CA 1.048 56.876 55.803 0.040 0.000 0.875 22 Q CB -0.202 28.567 28.738 0.053 0.000 0.927 22 Q HN 0.500 nan 8.270 nan 0.000 0.450 23 N N -0.783 117.934 118.700 0.028 0.000 2.336 23 N HA 0.053 4.792 4.740 -0.002 0.000 0.189 23 N C 0.652 176.029 175.510 -0.221 0.000 1.113 23 N CA 0.839 53.855 53.050 -0.057 0.000 0.858 23 N CB 0.918 39.421 38.487 0.026 0.000 0.970 23 N HN 0.369 nan 8.380 nan 0.000 0.471 24 G N 0.026 108.747 108.800 -0.131 0.000 2.143 24 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.249 24 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.249 24 G C -0.092 174.714 174.900 -0.156 0.000 0.981 24 G CA -0.135 44.885 45.100 -0.133 0.000 0.665 24 G HN 0.415 nan 8.290 nan 0.000 0.528 25 H N 0.916 119.993 119.070 0.012 0.000 2.745 25 H HA 0.241 4.795 4.556 -0.003 0.000 0.373 25 H C -0.086 175.247 175.328 0.008 0.000 1.226 25 H CA 0.398 56.452 56.048 0.010 0.000 1.435 25 H CB 0.582 30.350 29.762 0.010 0.000 1.461 25 H HN 0.283 nan 8.280 nan 0.000 0.616 26 D N 1.804 122.299 120.400 0.159 0.000 2.313 26 D HA 0.196 4.835 4.640 -0.002 0.000 0.239 26 D C -0.275 176.057 176.300 0.052 0.000 1.142 26 D CA -0.269 53.781 54.000 0.083 0.000 0.847 26 D CB 1.780 42.620 40.800 0.068 0.000 1.082 26 D HN 0.075 nan 8.370 nan 0.000 0.480 27 V N 3.381 123.306 119.914 0.019 0.000 2.459 27 V HA 0.391 4.509 4.120 -0.002 0.000 0.295 27 V C -0.057 175.999 176.094 -0.065 0.000 1.029 27 V CA -0.795 61.498 62.300 -0.013 0.000 0.874 27 V CB 1.683 33.503 31.823 -0.004 0.000 0.985 27 V HN 0.319 nan 8.190 nan 0.000 0.438 28 I N 5.437 125.956 120.570 -0.085 0.000 2.418 28 I HA 0.473 4.641 4.170 -0.002 0.000 0.287 28 I C -0.177 175.887 176.117 -0.088 0.000 1.008 28 I CA -0.208 60.999 61.300 -0.155 0.000 1.104 28 I CB 1.611 39.431 38.000 -0.299 0.000 1.264 28 I HN 0.406 nan 8.210 nan 0.000 0.438 29 I N 6.206 126.744 120.570 -0.054 0.000 2.353 29 I HA 0.354 4.523 4.170 -0.002 0.000 0.293 29 I C -0.737 175.321 176.117 -0.098 0.000 0.992 29 I CA -0.717 60.597 61.300 0.023 0.000 1.268 29 I CB 1.368 39.481 38.000 0.188 0.000 1.387 29 I HN 0.289 nan 8.210 nan 0.000 0.478 30 L N 7.048 128.238 121.223 -0.055 0.000 2.349 30 L HA 0.602 4.941 4.340 -0.002 0.000 0.278 30 L C -1.589 175.279 176.870 -0.005 0.000 0.996 30 L CA 0.083 54.846 54.840 -0.128 0.000 0.825 30 L CB 1.406 43.427 42.059 -0.063 0.000 1.243 30 L HN 0.641 nan 8.230 nan 0.000 0.412 31 D N 3.221 123.603 120.400 -0.030 0.000 2.937 31 D HA 0.151 4.790 4.640 -0.002 0.000 0.215 31 D C 0.223 176.591 176.300 0.114 0.000 1.274 31 D CA -0.194 53.882 54.000 0.126 0.000 0.869 31 D CB 1.762 42.730 40.800 0.281 0.000 1.675 31 D HN 0.667 nan 8.370 nan 0.000 0.538 32 N N 3.986 122.744 118.700 0.096 0.000 2.461 32 N HA -0.016 4.723 4.740 -0.002 0.000 0.188 32 N C 1.109 176.681 175.510 0.104 0.000 1.134 32 N CA 0.206 53.305 53.050 0.083 0.000 0.878 32 N CB -0.343 38.179 38.487 0.059 0.000 0.972 32 N HN 0.645 nan 8.380 nan 0.000 0.456 33 L N -0.795 120.504 121.223 0.127 0.000 4.040 33 L HA -0.307 4.031 4.340 -0.002 0.000 0.410 33 L C 1.351 178.263 176.870 0.070 0.000 1.187 33 L CA 0.536 55.438 54.840 0.103 0.000 0.956 33 L CB -2.747 39.380 42.059 0.113 0.000 2.022 33 L HN 0.582 nan 8.230 nan 0.000 0.897 34 C N -2.984 116.356 119.300 0.066 0.000 2.456 34 C HA 0.146 4.604 4.460 -0.002 0.000 0.279 34 C C 1.575 176.596 174.990 0.052 0.000 1.427 34 C CA 1.063 60.112 59.018 0.053 0.000 1.778 34 C CB -0.468 27.298 27.740 0.043 0.000 1.842 34 C HN 0.730 nan 8.230 nan 0.000 0.531 35 N N 0.418 119.152 118.700 0.057 0.000 2.301 35 N HA 0.188 4.927 4.740 -0.002 0.000 0.247 35 N C -0.597 174.949 175.510 0.061 0.000 1.347 35 N CA 0.544 53.630 53.050 0.060 0.000 0.844 35 N CB 0.851 39.377 38.487 0.065 0.000 1.332 35 N HN 0.789 nan 8.380 nan 0.000 0.494 36 S N -1.406 114.321 115.700 0.045 0.000 2.638 36 S HA 0.643 5.112 4.470 -0.002 0.000 0.274 36 S C -1.180 173.410 174.600 -0.017 0.000 1.157 36 S CA -0.909 57.299 58.200 0.013 0.000 0.826 36 S CB 2.276 65.467 63.200 -0.014 0.000 1.139 36 S HN 0.052 nan 8.310 nan 0.000 0.474 37 K N 0.063 120.410 120.400 -0.089 0.000 2.371 37 K HA 0.497 4.816 4.320 -0.002 0.000 0.251 37 K C 0.459 176.924 176.600 -0.226 0.000 0.934 37 K CA -1.013 55.211 56.287 -0.105 0.000 0.798 37 K CB 1.952 34.429 32.500 -0.039 0.000 1.204 37 K HN 0.490 nan 8.250 nan 0.000 0.427 38 R N 0.438 120.814 120.500 -0.206 0.000 2.159 38 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 38 R C 1.869 177.997 176.300 -0.287 0.000 1.131 38 R CA 1.943 57.860 56.100 -0.305 0.000 0.982 38 R CB -0.239 29.937 30.300 -0.207 0.000 0.868 38 R HN 0.729 nan 8.270 nan 0.000 0.453 39 S N 0.197 115.771 115.700 -0.209 0.000 2.442 39 S HA -0.091 4.378 4.470 -0.002 0.000 0.236 39 S C 1.977 176.420 174.600 -0.262 0.000 1.007 39 S CA 1.043 59.151 58.200 -0.154 0.000 0.965 39 S CB -0.217 62.971 63.200 -0.021 0.000 0.773 39 S HN 0.196 nan 8.310 nan 0.000 0.504 40 V N 1.667 121.266 119.914 -0.526 0.000 2.667 40 V HA 0.004 4.123 4.120 -0.002 0.000 0.252 40 V C 2.044 177.893 176.094 -0.407 0.000 1.065 40 V CA 1.210 63.081 62.300 -0.715 0.000 1.083 40 V CB -0.646 30.624 31.823 -0.922 0.000 0.692 40 V HN 0.593 nan 8.190 nan 0.000 0.468 41 L N 0.852 121.862 121.223 -0.355 0.000 2.012 41 L HA -0.099 4.239 4.340 -0.002 0.000 0.210 41 L C 0.160 176.922 176.870 -0.179 0.000 1.073 41 L CA 2.016 56.684 54.840 -0.287 0.000 0.748 41 L CB -2.154 39.698 42.059 -0.345 0.000 0.891 41 L HN 0.350 nan 8.230 nan 0.000 0.431 42 P HA -0.088 nan 4.420 nan 0.000 0.218 42 P C 1.897 179.150 177.300 -0.077 0.000 1.149 42 P CA 1.056 64.113 63.100 -0.072 0.000 0.817 42 P CB -0.018 31.652 31.700 -0.050 0.000 0.785 43 V N 0.026 119.875 119.914 -0.109 0.000 2.358 43 V HA -0.209 3.909 4.120 -0.002 0.000 0.246 43 V C 2.549 178.545 176.094 -0.164 0.000 1.047 43 V CA 1.396 63.627 62.300 -0.116 0.000 1.035 43 V CB -1.106 30.657 31.823 -0.100 0.000 0.658 43 V HN 0.017 nan 8.190 nan 0.000 0.452 44 I N 0.396 120.853 120.570 -0.189 0.000 2.099 44 I HA -0.326 3.842 4.170 -0.002 0.000 0.239 44 I C 2.695 178.738 176.117 -0.124 0.000 1.066 44 I CA 2.407 63.595 61.300 -0.186 0.000 1.324 44 I CB -0.409 37.478 38.000 -0.190 0.000 1.037 44 I HN 0.449 nan 8.210 nan 0.000 0.401 45 E N 1.258 121.405 120.200 -0.088 0.000 2.085 45 E HA -0.300 4.048 4.350 -0.002 0.000 0.194 45 E C 2.372 178.957 176.600 -0.025 0.000 0.994 45 E CA 1.422 57.804 56.400 -0.030 0.000 0.801 45 E CB -0.088 29.634 29.700 0.037 0.000 0.743 45 E HN 0.282 nan 8.360 nan 0.000 0.453 46 R N 0.236 120.711 120.500 -0.042 0.000 2.070 46 R HA -0.122 4.216 4.340 -0.002 0.000 0.232 46 R C 2.555 178.823 176.300 -0.052 0.000 1.138 46 R CA 1.697 57.775 56.100 -0.036 0.000 0.936 46 R CB -0.308 29.968 30.300 -0.039 0.000 0.839 46 R HN 0.269 nan 8.270 nan 0.000 0.429 47 L N -0.486 120.673 121.223 -0.108 0.000 2.141 47 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 47 L C 2.472 179.305 176.870 -0.062 0.000 1.094 47 L CA 1.248 56.005 54.840 -0.139 0.000 0.763 47 L CB -0.501 41.332 42.059 -0.377 0.000 0.908 47 L HN 0.485 nan 8.230 nan 0.000 0.437 48 G N -1.163 107.602 108.800 -0.057 0.000 2.511 48 G HA2 0.115 4.074 3.960 -0.002 0.000 0.217 48 G HA3 0.115 4.074 3.960 -0.002 0.000 0.217 48 G C 1.315 176.217 174.900 0.004 0.000 1.133 48 G CA 0.574 45.664 45.100 -0.017 0.000 0.792 48 G HN 0.515 nan 8.290 nan 0.000 0.539 49 G N -0.824 107.977 108.800 0.002 0.000 2.148 49 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 49 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 49 G C 0.124 175.038 174.900 0.023 0.000 0.981 49 G CA 0.897 46.005 45.100 0.014 0.000 0.670 49 G HN 0.832 nan 8.290 nan 0.000 0.528 50 K N -0.801 119.617 120.400 0.030 0.000 2.562 50 K HA 0.463 4.781 4.320 -0.002 0.000 0.267 50 K C -0.793 175.853 176.600 0.077 0.000 0.938 50 K CA -0.914 55.405 56.287 0.053 0.000 0.840 50 K CB 1.143 33.666 32.500 0.039 0.000 1.390 50 K HN 0.276 nan 8.250 nan 0.000 0.428 51 H N 3.725 122.797 119.070 0.003 0.000 2.767 51 H HA 0.318 4.868 4.556 -0.009 0.000 0.316 51 H C -2.246 173.090 175.328 0.013 0.000 1.059 51 H CA -1.047 55.003 56.048 0.004 0.000 1.461 51 H CB 0.942 30.709 29.762 0.009 0.000 1.475 51 H HN 0.252 nan 8.280 nan 0.000 0.531 52 P HA 0.180 nan 4.420 nan 0.000 0.290 52 P C -0.756 176.197 177.300 -0.578 0.000 1.275 52 P CA -0.741 62.133 63.100 -0.376 0.000 0.841 52 P CB 1.476 33.050 31.700 -0.209 0.000 1.042 53 T N 2.840 117.234 114.554 -0.266 0.000 2.817 53 T HA 0.342 4.690 4.350 -0.002 0.000 0.293 53 T C -0.424 174.246 174.700 -0.051 0.000 0.964 53 T CA 0.232 62.247 62.100 -0.143 0.000 1.085 53 T CB -0.164 68.635 68.868 -0.115 0.000 0.921 53 T HN 0.237 nan 8.240 nan 0.000 0.502 54 F N 3.989 123.869 119.950 -0.118 0.000 2.469 54 F HA 0.655 5.189 4.527 0.010 0.000 0.332 54 F C -1.006 174.772 175.800 -0.035 0.000 1.103 54 F CA -0.987 56.964 58.000 -0.081 0.000 0.979 54 F CB 1.157 40.118 39.000 -0.065 0.000 1.137 54 F HN 0.263 nan 8.300 nan 0.000 0.463 55 V N 5.539 124.843 119.914 -1.016 0.000 2.525 55 V HA 0.236 4.354 4.120 -0.002 0.000 0.299 55 V C -0.589 174.864 176.094 -1.069 0.000 1.034 55 V CA -0.959 60.891 62.300 -0.749 0.000 0.863 55 V CB 1.572 33.195 31.823 -0.333 0.000 0.999 55 V HN 0.760 nan 8.190 nan 0.000 0.423 56 E N 3.108 122.878 120.200 -0.717 0.000 2.180 56 E HA 0.603 4.952 4.350 -0.002 0.000 0.283 56 E C 0.194 176.703 176.600 -0.152 0.000 1.061 56 E CA 0.271 56.471 56.400 -0.333 0.000 0.861 56 E CB 1.107 30.842 29.700 0.057 0.000 1.056 56 E HN 0.955 nan 8.360 nan 0.000 0.407 57 G N 3.494 112.233 108.800 -0.101 0.000 2.428 57 G HA2 0.088 4.046 3.960 -0.002 0.000 0.304 57 G HA3 0.088 4.046 3.960 -0.002 0.000 0.304 57 G C -1.721 173.174 174.900 -0.007 0.000 1.303 57 G CA -0.681 44.392 45.100 -0.044 0.000 0.825 57 G HN 0.488 nan 8.290 nan 0.000 0.484 58 D N -0.184 120.222 120.400 0.009 0.000 2.498 58 D HA 0.347 4.986 4.640 -0.002 0.000 0.247 58 D C 1.823 178.147 176.300 0.039 0.000 1.070 58 D CA -0.527 53.492 54.000 0.032 0.000 0.842 58 D CB 2.079 42.898 40.800 0.032 0.000 1.361 58 D HN 0.455 nan 8.370 nan 0.000 0.484 59 I N 1.033 121.644 120.570 0.069 0.000 2.423 59 I HA -0.185 3.984 4.170 -0.002 0.000 0.254 59 I C 1.790 177.937 176.117 0.051 0.000 1.151 59 I CA 0.741 62.087 61.300 0.076 0.000 1.421 59 I CB -0.099 37.989 38.000 0.146 0.000 1.079 59 I HN 0.121 nan 8.210 nan 0.000 0.431 60 R N 1.226 121.755 120.500 0.049 0.000 2.235 60 R HA -0.012 4.326 4.340 -0.002 0.000 0.213 60 R C 0.793 177.105 176.300 0.019 0.000 1.059 60 R CA 0.460 56.580 56.100 0.033 0.000 0.997 60 R CB -0.540 29.781 30.300 0.034 0.000 0.884 60 R HN 0.353 nan 8.270 nan 0.000 0.462 61 N N 2.002 120.713 118.700 0.019 0.000 2.605 61 N HA -0.068 4.670 4.740 -0.002 0.000 0.258 61 N C 0.556 176.071 175.510 0.008 0.000 1.156 61 N CA 0.213 53.270 53.050 0.011 0.000 1.008 61 N CB 0.657 39.150 38.487 0.011 0.000 1.354 61 N HN 0.201 nan 8.380 nan 0.000 0.509 62 E N 2.786 122.987 120.200 0.002 0.000 2.118 62 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 62 E C 1.279 177.879 176.600 -0.000 0.000 0.992 62 E CA 1.294 57.693 56.400 -0.002 0.000 0.804 62 E CB 0.125 29.819 29.700 -0.011 0.000 0.741 62 E HN 0.673 nan 8.360 nan 0.000 0.458 63 A N 0.942 123.761 122.820 -0.003 0.000 1.930 63 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 63 A C 2.124 179.709 177.584 0.003 0.000 1.175 63 A CA 1.253 53.287 52.037 -0.005 0.000 0.627 63 A CB -0.570 18.425 19.000 -0.008 0.000 0.815 63 A HN 0.384 nan 8.150 nan 0.000 0.443 64 L N -0.985 120.242 121.223 0.007 0.000 2.056 64 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 64 L C 2.315 179.199 176.870 0.022 0.000 1.078 64 L CA 1.848 56.695 54.840 0.012 0.000 0.749 64 L CB -0.416 41.646 42.059 0.006 0.000 0.901 64 L HN 0.266 nan 8.230 nan 0.000 0.433 65 M N -0.878 118.734 119.600 0.020 0.000 2.108 65 M HA -0.172 4.306 4.480 -0.002 0.000 0.261 65 M C 2.221 178.547 176.300 0.044 0.000 1.066 65 M CA 2.099 57.416 55.300 0.029 0.000 1.107 65 M CB -1.906 30.708 32.600 0.023 0.000 1.356 65 M HN 0.288 nan 8.290 nan 0.000 0.406 66 T N 0.080 114.655 114.554 0.034 0.000 2.708 66 T HA -0.189 4.159 4.350 -0.002 0.000 0.266 66 T C 1.773 176.513 174.700 0.066 0.000 1.037 66 T CA 1.748 63.872 62.100 0.041 0.000 1.146 66 T CB -0.248 68.625 68.868 0.008 0.000 0.865 66 T HN 0.517 nan 8.240 nan 0.000 0.435 67 E N 0.697 120.926 120.200 0.048 0.000 2.085 67 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 67 E C 2.147 178.826 176.600 0.130 0.000 0.994 67 E CA 1.129 57.571 56.400 0.070 0.000 0.801 67 E CB -0.277 29.447 29.700 0.040 0.000 0.743 67 E HN 0.508 nan 8.360 nan 0.000 0.453 68 I N 0.789 121.434 120.570 0.125 0.000 2.142 68 I HA -0.303 3.865 4.170 -0.002 0.000 0.240 68 I C 2.514 178.750 176.117 0.198 0.000 1.078 68 I CA 1.009 62.427 61.300 0.196 0.000 1.343 68 I CB -0.343 37.723 38.000 0.110 0.000 1.046 68 I HN 0.205 nan 8.210 nan 0.000 0.405 69 L N -0.072 121.230 121.223 0.131 0.000 2.079 69 L HA -0.282 4.056 4.340 -0.002 0.000 0.210 69 L C 2.760 179.703 176.870 0.122 0.000 1.081 69 L CA 1.474 56.381 54.840 0.111 0.000 0.752 69 L CB -1.012 41.097 42.059 0.084 0.000 0.896 69 L HN 0.448 nan 8.230 nan 0.000 0.433 70 H N 0.481 119.575 119.070 0.040 0.000 2.276 70 H HA -0.134 4.421 4.556 -0.003 0.000 0.307 70 H C 1.569 176.895 175.328 -0.003 0.000 1.061 70 H CA 1.844 57.901 56.048 0.015 0.000 1.336 70 H CB 0.110 29.875 29.762 0.005 0.000 1.396 70 H HN 0.245 nan 8.280 nan 0.000 0.503 71 D N 0.085 120.504 120.400 0.030 0.000 2.218 71 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 71 D C 1.960 178.101 176.300 -0.264 0.000 0.976 71 D CA 0.915 54.827 54.000 -0.146 0.000 0.853 71 D CB -0.370 40.362 40.800 -0.113 0.000 0.939 71 D HN 0.582 nan 8.370 nan 0.000 0.481 72 H N -0.217 118.832 119.070 -0.034 0.000 2.551 72 H HA 0.341 4.896 4.556 -0.003 0.000 0.266 72 H C 0.934 176.235 175.328 -0.046 0.000 0.964 72 H CA 0.775 56.806 56.048 -0.028 0.000 1.180 72 H CB 0.393 30.150 29.762 -0.007 0.000 1.408 72 H HN 0.017 nan 8.280 nan 0.000 0.563 73 A N 1.203 124.024 122.820 0.000 0.000 2.791 73 A HA -0.188 4.131 4.320 -0.002 0.000 0.292 73 A C 0.355 177.944 177.584 0.009 0.000 1.487 73 A CA 0.144 52.163 52.037 -0.030 0.000 0.760 73 A CB -2.482 16.488 19.000 -0.050 0.000 1.031 73 A HN 0.207 nan 8.150 nan 0.000 0.503 74 I N 0.743 121.332 120.570 0.032 0.000 2.648 74 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 74 I C 1.258 177.369 176.117 -0.010 0.000 1.153 74 I CA 0.942 62.254 61.300 0.019 0.000 1.426 74 I CB 0.682 38.698 38.000 0.027 0.000 1.381 74 I HN 0.633 nan 8.210 nan 0.000 0.571 75 D N 1.518 121.905 120.400 -0.021 0.000 2.449 75 D HA 0.057 4.695 4.640 -0.002 0.000 0.210 75 D C 0.498 176.758 176.300 -0.067 0.000 1.094 75 D CA -0.078 53.895 54.000 -0.045 0.000 0.846 75 D CB 0.534 41.314 40.800 -0.033 0.000 1.003 75 D HN 0.432 nan 8.370 nan 0.000 0.504 76 T N -0.339 114.182 114.554 -0.054 0.000 2.982 76 T HA 0.500 4.848 4.350 -0.002 0.000 0.321 76 T C -1.942 172.736 174.700 -0.037 0.000 1.229 76 T CA -0.647 61.418 62.100 -0.058 0.000 1.044 76 T CB 1.614 70.439 68.868 -0.071 0.000 1.184 76 T HN -0.125 nan 8.240 nan 0.000 0.477 77 V N 5.708 125.613 119.914 -0.014 0.000 2.555 77 V HA 0.613 4.732 4.120 -0.002 0.000 0.302 77 V C -0.296 175.691 176.094 -0.179 0.000 1.038 77 V CA -0.818 61.472 62.300 -0.017 0.000 0.887 77 V CB 1.727 33.640 31.823 0.151 0.000 0.991 77 V HN 0.790 nan 8.190 nan 0.000 0.434 78 I N 3.971 124.441 120.570 -0.166 0.000 2.354 78 I HA 0.355 4.523 4.170 -0.002 0.000 0.286 78 I C -0.635 175.306 176.117 -0.293 0.000 1.007 78 I CA -0.544 60.574 61.300 -0.303 0.000 1.167 78 I CB 1.067 38.932 38.000 -0.224 0.000 1.320 78 I HN 0.632 nan 8.210 nan 0.000 0.458 79 H N 6.676 125.403 119.070 -0.572 0.000 2.700 79 H HA 0.358 4.912 4.556 -0.003 0.000 0.269 79 H C -0.327 174.862 175.328 -0.231 0.000 1.222 79 H CA -0.799 55.078 56.048 -0.284 0.000 1.254 79 H CB 0.331 29.997 29.762 -0.160 0.000 1.413 79 H HN 0.435 nan 8.280 nan 0.000 0.507 80 F N 1.998 121.908 119.950 -0.067 0.000 2.582 80 F HA 0.333 4.859 4.527 -0.001 0.000 0.290 80 F C 1.719 177.426 175.800 -0.154 0.000 1.115 80 F CA 0.469 58.404 58.000 -0.107 0.000 1.445 80 F CB -0.281 38.701 39.000 -0.029 0.000 1.126 80 F HN 0.530 nan 8.300 nan 0.000 0.574 81 A N 0.717 123.560 122.820 0.038 0.000 2.540 81 A HA 0.479 4.798 4.320 -0.002 0.000 0.239 81 A C 0.736 178.308 177.584 -0.021 0.000 1.061 81 A CA 1.004 53.081 52.037 0.068 0.000 0.758 81 A CB -0.778 18.343 19.000 0.201 0.000 0.991 81 A HN 0.566 nan 8.150 nan 0.000 0.502 82 G N 0.284 109.114 108.800 0.050 0.000 2.336 82 G HA2 0.416 4.375 3.960 -0.002 0.000 0.300 82 G HA3 0.416 4.375 3.960 -0.002 0.000 0.300 82 G C -1.137 173.784 174.900 0.034 0.000 1.375 82 G CA -0.962 44.165 45.100 0.044 0.000 0.885 82 G HN 0.830 nan 8.290 nan 0.000 0.599 83 L N 0.075 121.269 121.223 -0.049 0.000 2.357 83 L HA 0.657 4.996 4.340 -0.002 0.000 0.273 83 L C 1.100 178.099 176.870 0.214 0.000 1.080 83 L CA -0.576 54.206 54.840 -0.096 0.000 0.803 83 L CB 1.693 43.346 42.059 -0.677 0.000 1.174 83 L HN 0.918 nan 8.230 nan 0.000 0.443 84 K N 0.338 120.872 120.400 0.223 0.000 2.603 84 K HA 0.377 4.696 4.320 -0.002 0.000 0.195 84 K C -0.237 176.204 176.600 -0.264 0.000 1.213 84 K CA -0.383 55.871 56.287 -0.054 0.000 1.084 84 K CB 0.830 33.300 32.500 -0.049 0.000 0.981 84 K HN 0.441 nan 8.250 nan 0.000 0.577 85 A N 1.645 124.482 122.820 0.028 0.000 2.376 85 A HA 0.347 4.666 4.320 -0.002 0.000 0.298 85 A C 1.299 178.741 177.584 -0.237 0.000 1.271 85 A CA -0.587 51.407 52.037 -0.073 0.000 0.926 85 A CB 0.191 19.222 19.000 0.051 0.000 1.141 85 A HN 0.104 nan 8.150 nan 0.000 0.539 86 V N 4.042 123.791 119.914 -0.275 0.000 2.231 86 V HA -0.287 3.831 4.120 -0.002 0.000 0.248 86 V C 2.839 178.812 176.094 -0.202 0.000 1.054 86 V CA 2.783 64.945 62.300 -0.231 0.000 1.015 86 V CB -1.390 30.358 31.823 -0.125 0.000 0.638 86 V HN 0.935 nan 8.190 nan 0.000 0.444 87 G N -0.882 107.837 108.800 -0.134 0.000 2.476 87 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 87 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 87 G C 1.484 176.309 174.900 -0.125 0.000 1.164 87 G CA 0.985 46.021 45.100 -0.105 0.000 0.768 87 G HN 0.580 nan 8.290 nan 0.000 0.560 88 E N 0.588 120.709 120.200 -0.131 0.000 2.153 88 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 88 E C 2.916 179.370 176.600 -0.244 0.000 0.988 88 E CA 1.148 57.485 56.400 -0.105 0.000 0.811 88 E CB -0.116 29.582 29.700 -0.004 0.000 0.746 88 E HN 0.601 nan 8.360 nan 0.000 0.466 89 S N 0.381 115.725 115.700 -0.593 0.000 2.399 89 S HA -0.120 4.348 4.470 -0.002 0.000 0.231 89 S C 2.130 176.523 174.600 -0.346 0.000 1.022 89 S CA 1.046 58.689 58.200 -0.928 0.000 0.983 89 S CB -0.379 62.113 63.200 -1.180 0.000 0.803 89 S HN 0.054 nan 8.310 nan 0.000 0.480 90 V N 1.610 121.396 119.914 -0.215 0.000 2.548 90 V HA -0.104 4.015 4.120 -0.002 0.000 0.249 90 V C 2.747 178.814 176.094 -0.045 0.000 1.055 90 V CA 1.860 64.103 62.300 -0.096 0.000 1.065 90 V CB -0.847 30.936 31.823 -0.067 0.000 0.681 90 V HN 0.546 nan 8.190 nan 0.000 0.462 91 Q N -0.184 119.589 119.800 -0.046 0.000 2.269 91 Q HA 0.051 4.390 4.340 -0.002 0.000 0.201 91 Q C 0.660 176.679 176.000 0.032 0.000 0.946 91 Q CA 0.713 56.515 55.803 -0.002 0.000 0.877 91 Q CB 0.237 28.975 28.738 -0.000 0.000 0.963 91 Q HN 0.513 nan 8.270 nan 0.000 0.472 92 K N 0.416 120.841 120.400 0.042 0.000 3.084 92 K HA 0.177 4.495 4.320 -0.002 0.000 0.172 92 K C -2.234 174.469 176.600 0.172 0.000 1.078 92 K CA -1.183 55.174 56.287 0.117 0.000 0.875 92 K CB 1.422 34.023 32.500 0.168 0.000 1.064 92 K HN -0.067 nan 8.250 nan 0.000 0.597 93 P HA -0.197 nan 4.420 nan 0.000 0.215 93 P C 1.214 178.677 177.300 0.272 0.000 1.153 93 P CA 1.197 64.391 63.100 0.157 0.000 0.853 93 P CB 0.225 32.057 31.700 0.220 0.000 0.788 94 L N -0.310 121.063 121.223 0.249 0.000 2.046 94 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 94 L C 2.793 179.786 176.870 0.205 0.000 1.077 94 L CA 1.578 56.567 54.840 0.249 0.000 0.747 94 L CB -1.176 40.977 42.059 0.157 0.000 0.896 94 L HN 0.026 nan 8.230 nan 0.000 0.432 95 E N -0.417 119.881 120.200 0.164 0.000 2.110 95 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 95 E C 2.197 178.782 176.600 -0.024 0.000 0.988 95 E CA 1.262 57.707 56.400 0.075 0.000 0.804 95 E CB -0.021 29.733 29.700 0.090 0.000 0.745 95 E HN 0.383 nan 8.360 nan 0.000 0.458 96 Y N -0.669 119.637 120.300 0.010 0.000 2.089 96 Y HA -0.256 4.293 4.550 -0.002 0.000 0.282 96 Y C 2.103 177.979 175.900 -0.040 0.000 1.139 96 Y CA 1.646 59.706 58.100 -0.067 0.000 1.123 96 Y CB -0.677 37.661 38.460 -0.203 0.000 0.980 96 Y HN 0.171 nan 8.280 nan 0.000 0.493 97 Y N -0.304 120.089 120.300 0.154 0.000 2.224 97 Y HA -0.244 4.305 4.550 -0.002 0.000 0.289 97 Y C 2.335 178.262 175.900 0.045 0.000 1.146 97 Y CA 1.538 59.689 58.100 0.086 0.000 1.182 97 Y CB -0.815 37.689 38.460 0.073 0.000 0.983 97 Y HN 0.161 nan 8.280 nan 0.000 0.524 98 D N -0.400 120.112 120.400 0.187 0.000 2.084 98 D HA -0.170 4.468 4.640 -0.002 0.000 0.194 98 D C 1.799 178.139 176.300 0.066 0.000 0.990 98 D CA 1.516 55.576 54.000 0.100 0.000 0.826 98 D CB -0.288 40.556 40.800 0.074 0.000 0.971 98 D HN 0.215 nan 8.370 nan 0.000 0.453 99 N N -0.334 118.378 118.700 0.020 0.000 2.216 99 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 99 N C 1.255 176.806 175.510 0.069 0.000 1.017 99 N CA 0.762 53.820 53.050 0.013 0.000 0.861 99 N CB -0.048 38.389 38.487 -0.083 0.000 0.986 99 N HN 0.228 nan 8.380 nan 0.000 0.428 100 N N 0.415 119.157 118.700 0.068 0.000 2.245 100 N HA -0.008 4.731 4.740 -0.002 0.000 0.185 100 N C 2.025 177.624 175.510 0.148 0.000 1.036 100 N CA 0.538 53.665 53.050 0.129 0.000 0.857 100 N CB -0.694 37.862 38.487 0.115 0.000 1.015 100 N HN -0.075 nan 8.380 nan 0.000 0.436 101 V N 1.851 121.851 119.914 0.144 0.000 2.255 101 V HA -0.144 3.974 4.120 -0.002 0.000 0.243 101 V C 2.122 178.250 176.094 0.057 0.000 1.038 101 V CA 1.721 64.082 62.300 0.102 0.000 1.008 101 V CB -0.721 31.188 31.823 0.143 0.000 0.645 101 V HN 0.314 nan 8.190 nan 0.000 0.449 102 N N 0.932 119.671 118.700 0.066 0.000 2.188 102 N HA -0.081 4.657 4.740 -0.002 0.000 0.184 102 N C 1.831 177.363 175.510 0.037 0.000 1.018 102 N CA 1.617 54.686 53.050 0.032 0.000 0.858 102 N CB -0.539 37.968 38.487 0.034 0.000 0.989 102 N HN 0.366 nan 8.380 nan 0.000 0.426 103 G N -0.917 107.929 108.800 0.076 0.000 2.446 103 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 103 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 103 G C 1.485 176.443 174.900 0.097 0.000 1.168 103 G CA 1.566 46.727 45.100 0.102 0.000 0.771 103 G HN 0.398 nan 8.290 nan 0.000 0.551 104 T N 1.018 115.655 114.554 0.139 0.000 2.777 104 T HA -0.085 4.263 4.350 -0.002 0.000 0.266 104 T C 2.231 176.872 174.700 -0.099 0.000 1.040 104 T CA 1.057 63.189 62.100 0.054 0.000 1.141 104 T CB -0.225 68.718 68.868 0.125 0.000 0.868 104 T HN 0.120 nan 8.240 nan 0.000 0.444 105 L N 1.625 122.800 121.223 -0.080 0.000 2.012 105 L HA -0.071 4.268 4.340 -0.002 0.000 0.210 105 L C 2.427 179.235 176.870 -0.103 0.000 1.073 105 L CA 1.726 56.496 54.840 -0.118 0.000 0.748 105 L CB -0.492 41.515 42.059 -0.087 0.000 0.891 105 L HN 0.023 nan 8.230 nan 0.000 0.431 106 R N -0.645 119.820 120.500 -0.059 0.000 2.081 106 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 106 R C 2.208 178.477 176.300 -0.052 0.000 1.131 106 R CA 1.641 57.715 56.100 -0.044 0.000 0.960 106 R CB -1.247 29.044 30.300 -0.015 0.000 0.856 106 R HN 0.388 nan 8.270 nan 0.000 0.436 107 L N 1.941 123.122 121.223 -0.071 0.000 2.017 107 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 107 L C 2.301 179.121 176.870 -0.083 0.000 1.073 107 L CA 1.611 56.404 54.840 -0.079 0.000 0.745 107 L CB -0.490 41.473 42.059 -0.160 0.000 0.894 107 L HN 0.211 nan 8.230 nan 0.000 0.432 108 I N -3.940 116.523 120.570 -0.179 0.000 2.546 108 I HA -0.102 4.066 4.170 -0.002 0.000 0.255 108 I C 2.080 178.152 176.117 -0.075 0.000 1.163 108 I CA 1.210 62.406 61.300 -0.173 0.000 1.457 108 I CB -0.718 37.026 38.000 -0.425 0.000 1.092 108 I HN 0.125 nan 8.210 nan 0.000 0.434 109 S N 1.810 117.454 115.700 -0.094 0.000 2.383 109 S HA 0.021 4.490 4.470 -0.002 0.000 0.227 109 S C 2.345 176.941 174.600 -0.007 0.000 1.026 109 S CA 1.293 59.454 58.200 -0.065 0.000 0.981 109 S CB -0.294 62.863 63.200 -0.071 0.000 0.818 109 S HN 0.677 nan 8.310 nan 0.000 0.472 110 A N 1.620 124.441 122.820 0.003 0.000 1.902 110 A HA -0.048 4.270 4.320 -0.002 0.000 0.217 110 A C 2.137 179.760 177.584 0.064 0.000 1.181 110 A CA 1.377 53.430 52.037 0.026 0.000 0.623 110 A CB -0.631 18.383 19.000 0.022 0.000 0.818 110 A HN 0.446 nan 8.150 nan 0.000 0.443 111 M N -1.080 118.580 119.600 0.100 0.000 2.080 111 M HA -0.188 4.290 4.480 -0.002 0.000 0.260 111 M C 2.398 178.817 176.300 0.199 0.000 1.068 111 M CA 1.475 56.863 55.300 0.147 0.000 1.109 111 M CB -0.329 32.413 32.600 0.236 0.000 1.342 111 M HN 0.289 nan 8.290 nan 0.000 0.405 112 R N -0.030 120.633 120.500 0.271 0.000 2.096 112 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 112 R C 2.221 178.594 176.300 0.121 0.000 1.127 112 R CA 1.680 57.924 56.100 0.241 0.000 0.968 112 R CB -0.833 29.532 30.300 0.108 0.000 0.861 112 R HN 0.433 nan 8.270 nan 0.000 0.440 113 A N 0.862 123.727 122.820 0.075 0.000 1.898 113 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 113 A C 2.133 179.750 177.584 0.055 0.000 1.181 113 A CA 1.636 53.699 52.037 0.044 0.000 0.620 113 A CB -0.295 18.717 19.000 0.019 0.000 0.819 113 A HN 0.343 nan 8.150 nan 0.000 0.442 114 A N -1.585 121.277 122.820 0.071 0.000 2.251 114 A HA 0.224 4.543 4.320 -0.002 0.000 0.209 114 A C 0.871 178.496 177.584 0.068 0.000 1.187 114 A CA 0.660 52.750 52.037 0.088 0.000 0.823 114 A CB -0.761 18.299 19.000 0.101 0.000 0.846 114 A HN 0.725 nan 8.150 nan 0.000 0.486 115 N N -0.977 117.761 118.700 0.063 0.000 2.780 115 N HA -0.138 4.601 4.740 -0.002 0.000 0.248 115 N C -0.860 174.625 175.510 -0.042 0.000 1.102 115 N CA 0.253 53.325 53.050 0.036 0.000 0.697 115 N CB -0.972 37.535 38.487 0.033 0.000 1.028 115 N HN 0.164 nan 8.380 nan 0.000 0.554 116 V N 1.060 120.923 119.914 -0.084 0.000 2.509 116 V HA 0.217 4.335 4.120 -0.002 0.000 0.284 116 V C 0.961 176.711 176.094 -0.573 0.000 1.047 116 V CA 0.210 62.383 62.300 -0.213 0.000 0.952 116 V CB 1.733 33.482 31.823 -0.123 0.000 0.988 116 V HN 0.207 nan 8.190 nan 0.000 0.469 117 K N 2.190 122.183 120.400 -0.678 0.000 2.520 117 K HA 0.311 4.629 4.320 -0.002 0.000 0.206 117 K C -0.205 175.883 176.600 -0.854 0.000 1.122 117 K CA -0.226 55.305 56.287 -1.261 0.000 1.045 117 K CB 0.525 32.545 32.500 -0.801 0.000 0.932 117 K HN 0.510 nan 8.250 nan 0.000 0.571 118 N N 0.987 119.412 118.700 -0.460 0.000 2.417 118 N HA 0.315 5.054 4.740 -0.002 0.000 0.274 118 N C -1.555 173.961 175.510 0.011 0.000 0.987 118 N CA -0.236 52.720 53.050 -0.157 0.000 0.912 118 N CB 1.154 39.587 38.487 -0.090 0.000 1.177 118 N HN -0.053 nan 8.380 nan 0.000 0.490 119 F N 1.779 121.697 119.950 -0.054 0.000 2.591 119 F HA 0.591 5.116 4.527 -0.002 0.000 0.309 119 F C -1.171 174.684 175.800 0.091 0.000 1.098 119 F CA -0.851 57.174 58.000 0.042 0.000 0.937 119 F CB 1.488 40.589 39.000 0.168 0.000 1.250 119 F HN 0.270 nan 8.300 nan 0.000 0.447 120 I N 5.862 126.195 120.570 -0.396 0.000 2.447 120 I HA 0.278 4.447 4.170 -0.002 0.000 0.287 120 I C -1.515 174.313 176.117 -0.482 0.000 1.023 120 I CA -0.803 60.324 61.300 -0.288 0.000 1.083 120 I CB 1.795 39.650 38.000 -0.242 0.000 1.245 120 I HN 0.417 nan 8.210 nan 0.000 0.434 121 F N 5.335 125.097 119.950 -0.313 0.000 2.443 121 F HA 0.422 4.947 4.527 -0.003 0.000 0.335 121 F C 0.223 175.904 175.800 -0.198 0.000 1.104 121 F CA -0.672 57.203 58.000 -0.209 0.000 1.013 121 F CB 1.704 40.768 39.000 0.107 0.000 1.136 121 F HN 0.267 nan 8.300 nan 0.000 0.470 122 S N 4.406 119.554 115.700 -0.919 0.000 2.498 122 S HA 0.178 4.647 4.470 -0.002 0.000 0.314 122 S C 0.268 173.905 174.600 -1.606 0.000 1.141 122 S CA -0.191 57.380 58.200 -1.050 0.000 1.087 122 S CB 0.063 62.943 63.200 -0.533 0.000 1.178 122 S HN 0.694 nan 8.310 nan 0.000 0.533 123 S N 2.216 117.147 115.700 -1.282 0.000 2.666 123 S HA 0.731 5.200 4.470 -0.002 0.000 0.279 123 S C 0.100 174.326 174.600 -0.624 0.000 1.149 123 S CA -0.513 57.196 58.200 -0.819 0.000 1.020 123 S CB 1.158 64.156 63.200 -0.337 0.000 1.127 123 S HN 0.617 nan 8.310 nan 0.000 0.537 124 S N -1.068 114.428 115.700 -0.340 0.000 2.550 124 S HA 0.599 5.067 4.470 -0.002 0.000 0.270 124 S C 0.255 174.725 174.600 -0.218 0.000 1.145 124 S CA -0.017 58.058 58.200 -0.208 0.000 0.852 124 S CB 1.017 64.137 63.200 -0.133 0.000 1.119 124 S HN 0.967 nan 8.310 nan 0.000 0.465 125 A N 1.988 124.632 122.820 -0.293 0.000 2.225 125 A HA 0.029 4.347 4.320 -0.002 0.000 0.215 125 A C 2.032 179.532 177.584 -0.140 0.000 1.164 125 A CA 2.040 53.881 52.037 -0.327 0.000 0.710 125 A CB -1.398 17.021 19.000 -0.968 0.000 0.780 125 A HN 1.303 nan 8.150 nan 0.000 0.473 126 T N -1.653 112.816 114.554 -0.142 0.000 2.881 126 T HA -0.151 4.197 4.350 -0.002 0.000 0.270 126 T C 1.726 176.330 174.700 -0.160 0.000 1.068 126 T CA 1.501 63.531 62.100 -0.117 0.000 1.131 126 T CB -1.297 67.548 68.868 -0.038 0.000 0.871 126 T HN 0.846 nan 8.240 nan 0.000 0.479 127 V N -1.240 118.530 119.914 -0.240 0.000 2.568 127 V HA -0.143 3.975 4.120 -0.002 0.000 0.253 127 V C 2.222 178.128 176.094 -0.312 0.000 1.072 127 V CA 1.088 63.212 62.300 -0.294 0.000 1.084 127 V CB -1.703 29.894 31.823 -0.377 0.000 0.676 127 V HN 0.496 nan 8.190 nan 0.000 0.469 128 Y N 2.528 122.636 120.300 -0.320 0.000 2.497 128 Y HA 0.365 4.913 4.550 -0.003 0.000 0.292 128 Y C 2.126 177.837 175.900 -0.316 0.000 1.137 128 Y CA 0.792 58.630 58.100 -0.437 0.000 1.285 128 Y CB -1.025 36.829 38.460 -1.011 0.000 0.991 128 Y HN 0.606 nan 8.280 nan 0.000 0.556 129 G N 0.541 109.278 108.800 -0.106 0.000 2.564 129 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.273 129 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.273 129 G C -0.554 174.318 174.900 -0.047 0.000 1.242 129 G CA 0.158 45.219 45.100 -0.066 0.000 0.951 129 G HN 0.381 nan 8.290 nan 0.000 0.564 130 D N 0.757 121.151 120.400 -0.010 0.000 2.522 130 D HA 0.427 5.065 4.640 -0.002 0.000 0.218 130 D C 0.274 176.596 176.300 0.037 0.000 1.149 130 D CA -0.125 53.891 54.000 0.028 0.000 0.981 130 D CB 0.255 41.078 40.800 0.037 0.000 1.041 130 D HN 0.354 nan 8.370 nan 0.000 0.518 131 Q N 3.566 123.408 119.800 0.069 0.000 2.360 131 Q HA 0.253 4.592 4.340 -0.002 0.000 0.254 131 Q C -1.790 174.309 176.000 0.165 0.000 0.975 131 Q CA -2.288 53.569 55.803 0.090 0.000 0.912 131 Q CB 1.861 30.648 28.738 0.082 0.000 1.212 131 Q HN 0.327 nan 8.270 nan 0.000 0.452 132 P HA -0.044 nan 4.420 nan 0.000 0.225 132 P C -0.252 177.077 177.300 0.048 0.000 1.156 132 P CA 0.549 63.683 63.100 0.057 0.000 0.787 132 P CB 0.515 32.226 31.700 0.018 0.000 0.802 133 K N 0.537 120.948 120.400 0.019 0.000 2.338 133 K HA 0.246 4.565 4.320 -0.002 0.000 0.290 133 K C -0.501 176.220 176.600 0.201 0.000 1.069 133 K CA -0.322 55.980 56.287 0.025 0.000 0.941 133 K CB -0.081 32.273 32.500 -0.244 0.000 1.023 133 K HN -0.046 nan 8.250 nan 0.000 0.477 134 I N 6.542 127.127 120.570 0.026 0.000 2.474 134 I HA 0.312 4.481 4.170 -0.002 0.000 0.294 134 I C -1.851 174.112 176.117 -0.256 0.000 1.005 134 I CA -2.378 58.768 61.300 -0.257 0.000 1.113 134 I CB 1.439 39.162 38.000 -0.461 0.000 1.289 134 I HN 0.566 nan 8.210 nan 0.000 0.436 135 P HA 0.295 nan 4.420 nan 0.000 0.282 135 P C -1.363 175.752 177.300 -0.308 0.000 1.287 135 P CA -0.423 62.226 63.100 -0.752 0.000 0.792 135 P CB 0.321 31.523 31.700 -0.830 0.000 1.163 136 Y N -0.923 119.082 120.300 -0.491 0.000 2.377 136 Y HA 0.272 4.821 4.550 -0.003 0.000 0.330 136 Y C 0.657 176.002 175.900 -0.924 0.000 1.108 136 Y CA -0.684 56.908 58.100 -0.848 0.000 1.308 136 Y CB -0.119 37.690 38.460 -1.084 0.000 1.216 136 Y HN -0.063 nan 8.280 nan 0.000 0.518 137 V N 3.462 122.477 119.914 -1.499 0.000 2.581 137 V HA 0.243 4.361 4.120 -0.002 0.000 0.303 137 V C 0.598 176.460 176.094 -0.386 0.000 1.041 137 V CA -1.041 60.767 62.300 -0.821 0.000 0.907 137 V CB 1.733 33.181 31.823 -0.627 0.000 0.994 137 V HN 0.672 nan 8.190 nan 0.000 0.442 138 E N 1.633 121.813 120.200 -0.033 0.000 2.267 138 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 138 E C 2.029 178.678 176.600 0.081 0.000 0.998 138 E CA 1.433 57.888 56.400 0.091 0.000 0.830 138 E CB -0.099 29.628 29.700 0.044 0.000 0.751 138 E HN 0.889 nan 8.360 nan 0.000 0.491 139 S N -0.055 115.694 115.700 0.081 0.000 2.461 139 S HA -0.009 4.459 4.470 -0.002 0.000 0.228 139 S C 0.539 175.300 174.600 0.269 0.000 1.005 139 S CA -0.205 58.081 58.200 0.143 0.000 0.942 139 S CB -0.220 63.058 63.200 0.130 0.000 0.776 139 S HN -0.021 nan 8.310 nan 0.000 0.514 140 F N 3.897 123.911 119.950 0.107 0.000 2.602 140 F HA 0.341 4.866 4.527 -0.002 0.000 0.367 140 F C -1.976 173.862 175.800 0.065 0.000 1.126 140 F CA -2.770 55.284 58.000 0.091 0.000 1.321 140 F CB -0.860 38.216 39.000 0.127 0.000 1.094 140 F HN 0.061 nan 8.300 nan 0.000 0.594 141 P HA 0.107 nan 4.420 nan 0.000 0.269 141 P C -0.264 177.080 177.300 0.073 0.000 1.209 141 P CA -0.300 62.850 63.100 0.084 0.000 0.776 141 P CB 0.175 31.891 31.700 0.027 0.000 0.876 142 T N -0.581 113.966 114.554 -0.011 0.000 2.813 142 T HA 0.504 4.853 4.350 -0.002 0.000 0.297 142 T C 0.774 175.446 174.700 -0.047 0.000 1.036 142 T CA -0.361 61.695 62.100 -0.074 0.000 1.044 142 T CB 0.658 69.441 68.868 -0.141 0.000 0.993 142 T HN 0.460 nan 8.240 nan 0.000 0.535 143 G N -0.280 108.481 108.800 -0.065 0.000 2.857 143 G HA2 0.560 4.519 3.960 -0.002 0.000 0.217 143 G HA3 0.560 4.519 3.960 -0.002 0.000 0.217 143 G C -0.837 174.032 174.900 -0.053 0.000 1.357 143 G CA -0.861 44.209 45.100 -0.048 0.000 1.033 143 G HN 0.761 nan 8.290 nan 0.000 0.571 144 T N 2.828 117.360 114.554 -0.038 0.000 2.947 144 T HA 0.486 4.835 4.350 -0.002 0.000 0.337 144 T C -2.518 172.167 174.700 -0.024 0.000 1.139 144 T CA -0.764 61.320 62.100 -0.027 0.000 0.992 144 T CB 1.434 70.294 68.868 -0.015 0.000 1.043 144 T HN 0.174 nan 8.240 nan 0.000 0.498 145 P HA 0.195 nan 4.420 nan 0.000 0.269 145 P C 0.365 177.667 177.300 0.002 0.000 1.209 145 P CA -0.173 62.911 63.100 -0.025 0.000 0.776 145 P CB 0.809 32.482 31.700 -0.045 0.000 0.876 146 Q N 0.205 120.012 119.800 0.012 0.000 2.354 146 Q HA 0.040 4.378 4.340 -0.002 0.000 0.203 146 Q C 0.776 176.790 176.000 0.023 0.000 0.933 146 Q CA 0.631 56.447 55.803 0.022 0.000 0.901 146 Q CB -0.072 28.681 28.738 0.024 0.000 1.007 146 Q HN 0.581 nan 8.270 nan 0.000 0.495 147 S N -1.134 114.580 115.700 0.024 0.000 2.681 147 S HA 0.429 4.898 4.470 -0.002 0.000 0.299 147 S C -2.198 172.396 174.600 -0.010 0.000 1.113 147 S CA -1.602 56.602 58.200 0.006 0.000 1.013 147 S CB 1.552 64.756 63.200 0.006 0.000 1.076 147 S HN -0.249 nan 8.310 nan 0.000 0.534 148 P HA -0.039 nan 4.420 nan 0.000 0.221 148 P C 1.053 178.208 177.300 -0.241 0.000 1.150 148 P CA 0.768 63.740 63.100 -0.214 0.000 0.800 148 P CB -0.181 31.322 31.700 -0.329 0.000 0.787 149 Y N 0.934 121.088 120.300 -0.243 0.000 2.089 149 Y HA -0.139 4.409 4.550 -0.002 0.000 0.282 149 Y C 2.478 178.363 175.900 -0.025 0.000 1.139 149 Y CA 2.290 60.334 58.100 -0.092 0.000 1.123 149 Y CB -1.222 37.178 38.460 -0.100 0.000 0.980 149 Y HN -0.112 nan 8.280 nan 0.000 0.493 150 G N 0.187 108.894 108.800 -0.155 0.000 2.422 150 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 150 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 150 G C 1.670 176.462 174.900 -0.181 0.000 1.146 150 G CA 1.022 45.980 45.100 -0.237 0.000 0.769 150 G HN 0.415 nan 8.290 nan 0.000 0.547 151 K N 0.855 121.211 120.400 -0.072 0.000 2.057 151 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 151 K C 3.025 179.661 176.600 0.060 0.000 1.049 151 K CA 1.565 57.868 56.287 0.027 0.000 0.931 151 K CB -0.197 32.400 32.500 0.161 0.000 0.714 151 K HN 0.468 nan 8.250 nan 0.000 0.440 152 S N 1.127 116.838 115.700 0.018 0.000 2.382 152 S HA -0.128 4.341 4.470 -0.002 0.000 0.228 152 S C 1.855 176.463 174.600 0.013 0.000 1.027 152 S CA 0.901 59.146 58.200 0.075 0.000 0.991 152 S CB -0.080 63.112 63.200 -0.013 0.000 0.823 152 S HN 0.079 nan 8.310 nan 0.000 0.469 153 K N 1.160 121.491 120.400 -0.114 0.000 2.026 153 K HA 0.095 4.414 4.320 -0.002 0.000 0.208 153 K C 2.154 178.768 176.600 0.024 0.000 1.048 153 K CA 1.042 57.313 56.287 -0.026 0.000 0.929 153 K CB -1.246 31.116 32.500 -0.230 0.000 0.713 153 K HN 0.420 nan 8.250 nan 0.000 0.439 154 L N 1.277 122.468 121.223 -0.054 0.000 2.012 154 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 154 L C 2.284 179.125 176.870 -0.048 0.000 1.073 154 L CA 1.619 56.423 54.840 -0.060 0.000 0.748 154 L CB -0.515 41.496 42.059 -0.080 0.000 0.891 154 L HN 0.160 nan 8.230 nan 0.000 0.431 155 M N -1.805 117.780 119.600 -0.024 0.000 2.082 155 M HA -0.257 4.222 4.480 -0.002 0.000 0.258 155 M C 2.079 178.327 176.300 -0.086 0.000 1.069 155 M CA 1.976 57.255 55.300 -0.035 0.000 1.102 155 M CB -0.461 32.151 32.600 0.020 0.000 1.336 155 M HN 0.186 nan 8.290 nan 0.000 0.404 156 V N 0.200 120.051 119.914 -0.105 0.000 2.332 156 V HA -0.266 3.852 4.120 -0.002 0.000 0.248 156 V C 2.133 178.035 176.094 -0.320 0.000 1.055 156 V CA 1.870 64.004 62.300 -0.276 0.000 1.038 156 V CB -0.828 30.686 31.823 -0.515 0.000 0.651 156 V HN 0.482 nan 8.190 nan 0.000 0.450 157 E N -0.006 120.087 120.200 -0.178 0.000 2.070 157 E HA -0.305 4.043 4.350 -0.002 0.000 0.197 157 E C 2.342 178.867 176.600 -0.125 0.000 1.004 157 E CA 1.832 58.167 56.400 -0.107 0.000 0.805 157 E CB -0.191 29.488 29.700 -0.034 0.000 0.744 157 E HN 0.713 nan 8.360 nan 0.000 0.451 158 Q N 0.166 119.895 119.800 -0.118 0.000 2.119 158 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 158 Q C 2.314 178.230 176.000 -0.140 0.000 0.972 158 Q CA 0.887 56.622 55.803 -0.114 0.000 0.847 158 Q CB -0.079 28.602 28.738 -0.095 0.000 0.903 158 Q HN 0.338 nan 8.270 nan 0.000 0.433 159 I N 0.727 121.199 120.570 -0.163 0.000 2.142 159 I HA -0.304 3.865 4.170 -0.002 0.000 0.240 159 I C 2.198 178.173 176.117 -0.235 0.000 1.078 159 I CA 1.197 62.382 61.300 -0.192 0.000 1.343 159 I CB -0.302 37.578 38.000 -0.200 0.000 1.046 159 I HN 0.203 nan 8.210 nan 0.000 0.405 160 L N 0.037 121.106 121.223 -0.256 0.000 2.042 160 L HA -0.233 4.105 4.340 -0.002 0.000 0.210 160 L C 2.648 179.394 176.870 -0.207 0.000 1.076 160 L CA 1.626 56.307 54.840 -0.265 0.000 0.749 160 L CB -1.044 40.896 42.059 -0.198 0.000 0.893 160 L HN 0.291 nan 8.230 nan 0.000 0.432 161 T N -0.968 113.492 114.554 -0.158 0.000 2.684 161 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 161 T C 1.476 176.089 174.700 -0.146 0.000 1.036 161 T CA 1.580 63.602 62.100 -0.129 0.000 1.148 161 T CB -0.225 68.580 68.868 -0.104 0.000 0.863 161 T HN 0.325 nan 8.240 nan 0.000 0.436 162 D N 0.808 121.112 120.400 -0.161 0.000 2.144 162 D HA -0.012 4.626 4.640 -0.002 0.000 0.200 162 D C 2.072 178.250 176.300 -0.202 0.000 0.978 162 D CA 0.443 54.348 54.000 -0.158 0.000 0.833 162 D CB -0.420 40.290 40.800 -0.150 0.000 0.961 162 D HN 0.221 nan 8.370 nan 0.000 0.470 163 L N 0.954 122.014 121.223 -0.272 0.000 2.042 163 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 163 L C 2.068 178.711 176.870 -0.379 0.000 1.076 163 L CA 1.778 56.383 54.840 -0.391 0.000 0.749 163 L CB -0.577 41.138 42.059 -0.573 0.000 0.893 163 L HN -0.098 nan 8.230 nan 0.000 0.432 164 Q N 0.250 119.884 119.800 -0.277 0.000 2.119 164 Q HA -0.272 4.067 4.340 -0.002 0.000 0.201 164 Q C 2.309 178.241 176.000 -0.114 0.000 0.972 164 Q CA 2.010 57.717 55.803 -0.161 0.000 0.847 164 Q CB -0.129 28.563 28.738 -0.077 0.000 0.903 164 Q HN 0.705 nan 8.270 nan 0.000 0.433 165 K N -0.314 120.013 120.400 -0.122 0.000 2.057 165 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 165 K C 1.851 178.397 176.600 -0.090 0.000 1.049 165 K CA 1.342 57.575 56.287 -0.090 0.000 0.931 165 K CB -0.156 32.291 32.500 -0.089 0.000 0.714 165 K HN 0.146 nan 8.250 nan 0.000 0.440 166 A N 0.118 122.862 122.820 -0.127 0.000 2.066 166 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 166 A C 0.777 178.294 177.584 -0.112 0.000 1.157 166 A CA 0.815 52.779 52.037 -0.120 0.000 0.670 166 A CB 0.168 19.075 19.000 -0.155 0.000 0.804 166 A HN 0.335 nan 8.150 nan 0.000 0.453 167 Q N -0.944 118.773 119.800 -0.139 0.000 2.928 167 Q HA 0.187 4.526 4.340 -0.002 0.000 0.353 167 Q C -2.313 173.713 176.000 0.043 0.000 0.870 167 Q CA -1.628 54.133 55.803 -0.070 0.000 0.963 167 Q CB 0.827 29.439 28.738 -0.211 0.000 1.419 167 Q HN 0.368 nan 8.270 nan 0.000 0.396 168 P HA -0.171 nan 4.420 nan 0.000 0.231 168 P C 0.495 177.859 177.300 0.106 0.000 1.154 168 P CA 1.220 64.351 63.100 0.052 0.000 0.762 168 P CB 0.188 31.901 31.700 0.022 0.000 0.790 169 D N -3.132 117.364 120.400 0.160 0.000 2.347 169 D HA -0.102 4.537 4.640 -0.002 0.000 0.213 169 D C 0.334 176.745 176.300 0.186 0.000 0.985 169 D CA -0.121 53.969 54.000 0.150 0.000 0.879 169 D CB -0.821 40.049 40.800 0.117 0.000 0.919 169 D HN 0.097 nan 8.370 nan 0.000 0.526 170 W N 1.557 122.851 121.300 -0.011 0.000 2.181 170 W HA 0.314 4.973 4.660 -0.003 0.000 0.335 170 W C 0.760 177.286 176.519 0.011 0.000 1.310 170 W CA -0.401 56.941 57.345 -0.004 0.000 1.226 170 W CB 0.802 30.237 29.460 -0.040 0.000 1.155 170 W HN -0.246 nan 8.180 nan 0.000 0.565 171 S N 4.788 120.594 115.700 0.176 0.000 2.461 171 S HA 0.601 5.070 4.470 -0.002 0.000 0.322 171 S C -0.795 173.951 174.600 0.244 0.000 1.063 171 S CA -0.594 57.737 58.200 0.218 0.000 1.120 171 S CB -0.534 62.821 63.200 0.259 0.000 0.968 171 S HN 0.311 nan 8.310 nan 0.000 0.467 172 I N 4.340 124.995 120.570 0.141 0.000 2.382 172 I HA 0.484 4.652 4.170 -0.002 0.000 0.286 172 I C 0.150 176.393 176.117 0.211 0.000 1.002 172 I CA -0.721 60.720 61.300 0.235 0.000 1.135 172 I CB 1.657 39.796 38.000 0.232 0.000 1.288 172 I HN 0.672 nan 8.210 nan 0.000 0.448 173 A N 8.022 131.018 122.820 0.294 0.000 2.260 173 A HA 0.686 5.005 4.320 -0.002 0.000 0.308 173 A C -0.344 177.367 177.584 0.212 0.000 1.254 173 A CA -0.443 51.754 52.037 0.268 0.000 0.874 173 A CB 0.267 19.382 19.000 0.191 0.000 1.153 173 A HN 0.742 nan 8.150 nan 0.000 0.527 174 L N 4.455 125.788 121.223 0.184 0.000 2.315 174 L HA 0.286 4.624 4.340 -0.002 0.000 0.278 174 L C -0.711 176.215 176.870 0.094 0.000 1.088 174 L CA -0.099 54.844 54.840 0.170 0.000 0.899 174 L CB 0.156 42.294 42.059 0.133 0.000 1.277 174 L HN 0.569 nan 8.230 nan 0.000 0.431 175 L N 4.339 125.573 121.223 0.019 0.000 2.268 175 L HA 0.364 4.702 4.340 -0.002 0.000 0.289 175 L C 0.414 177.264 176.870 -0.035 0.000 1.064 175 L CA -0.341 54.524 54.840 0.042 0.000 0.824 175 L CB 0.359 42.423 42.059 0.008 0.000 1.202 175 L HN 0.560 nan 8.230 nan 0.000 0.433 176 R N 3.464 124.030 120.500 0.111 0.000 2.210 176 R HA 0.303 4.642 4.340 -0.002 0.000 0.338 176 R C -1.013 175.514 176.300 0.378 0.000 1.062 176 R CA -0.537 55.617 56.100 0.090 0.000 0.902 176 R CB 0.278 30.663 30.300 0.141 0.000 1.050 176 R HN 0.307 nan 8.270 nan 0.000 0.461 177 Y N 2.337 122.724 120.300 0.145 0.000 2.307 177 Y HA 0.225 4.773 4.550 -0.003 0.000 0.324 177 Y C 0.777 176.778 175.900 0.169 0.000 1.238 177 Y CA -1.024 57.228 58.100 0.254 0.000 1.280 177 Y CB 0.118 38.698 38.460 0.199 0.000 1.248 177 Y HN 0.371 nan 8.280 nan 0.000 0.508 178 F N 0.190 120.365 119.950 0.374 0.000 2.393 178 F HA 0.280 4.805 4.527 -0.003 0.000 0.205 178 F C 0.119 176.046 175.800 0.211 0.000 1.104 178 F CA -0.284 57.892 58.000 0.294 0.000 1.070 178 F CB -0.231 38.911 39.000 0.237 0.000 1.368 178 F HN 0.260 nan 8.300 nan 0.000 0.607 179 N N 0.656 119.540 118.700 0.306 0.000 2.746 179 N HA 0.325 5.063 4.740 -0.002 0.000 0.250 179 N C -2.916 172.734 175.510 0.233 0.000 1.146 179 N CA -1.462 51.691 53.050 0.172 0.000 0.828 179 N CB 1.011 39.420 38.487 -0.130 0.000 1.158 179 N HN -0.138 nan 8.380 nan 0.000 0.519 180 P HA 0.108 nan 4.420 nan 0.000 0.271 180 P C -0.362 177.103 177.300 0.275 0.000 1.216 180 P CA -0.249 62.965 63.100 0.190 0.000 0.771 180 P CB 0.939 32.681 31.700 0.070 0.000 0.864 181 V N -0.751 119.282 119.914 0.199 0.000 3.226 181 V HA 0.969 5.087 4.120 -0.002 0.000 0.304 181 V C -0.002 176.065 176.094 -0.045 0.000 1.336 181 V CA -0.200 62.200 62.300 0.166 0.000 1.066 181 V CB 1.263 33.179 31.823 0.155 0.000 1.087 181 V HN 0.950 nan 8.190 nan 0.000 0.451 182 G N -0.329 108.430 108.800 -0.068 0.000 2.627 182 G HA2 0.544 4.503 3.960 -0.002 0.000 0.214 182 G HA3 0.544 4.503 3.960 -0.002 0.000 0.214 182 G C -0.243 174.586 174.900 -0.120 0.000 1.331 182 G CA 0.068 44.988 45.100 -0.300 0.000 0.891 182 G HN 2.995 nan 8.290 nan 0.000 0.539 183 A N -1.903 120.861 122.820 -0.092 0.000 2.566 183 A HA 0.686 5.004 4.320 -0.002 0.000 0.290 183 A C -0.345 177.424 177.584 0.308 0.000 1.071 183 A CA 0.393 52.502 52.037 0.121 0.000 0.658 183 A CB 0.782 19.847 19.000 0.108 0.000 1.285 183 A HN 2.010 nan 8.150 nan 0.000 0.427 184 H N 1.512 120.796 119.070 0.357 0.000 3.001 184 H HA 0.083 4.640 4.556 0.001 0.000 0.334 184 H C -1.458 173.997 175.328 0.212 0.000 1.034 184 H CA 0.002 56.195 56.048 0.241 0.000 1.420 184 H CB 1.226 31.024 29.762 0.059 0.000 1.405 184 H HN 0.302 nan 8.280 nan 0.000 0.593 185 P HA -0.153 nan 4.420 nan 0.000 0.225 185 P C 1.408 178.904 177.300 0.328 0.000 1.148 185 P CA 1.339 64.524 63.100 0.141 0.000 0.779 185 P CB 0.022 31.717 31.700 -0.008 0.000 0.780 186 S N -0.708 115.252 115.700 0.433 0.000 2.442 186 S HA 0.021 4.490 4.470 -0.002 0.000 0.236 186 S C 1.888 176.601 174.600 0.189 0.000 1.007 186 S CA 1.095 59.521 58.200 0.376 0.000 0.965 186 S CB -1.752 61.670 63.200 0.371 0.000 0.773 186 S HN 0.319 nan 8.310 nan 0.000 0.504 187 G N 0.986 109.877 108.800 0.151 0.000 2.168 187 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.263 187 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.263 187 G C 0.351 175.400 174.900 0.248 0.000 0.977 187 G CA 0.519 45.552 45.100 -0.112 0.000 0.659 187 G HN 0.579 nan 8.290 nan 0.000 0.533 188 D N -0.446 120.088 120.400 0.224 0.000 2.349 188 D HA 0.299 4.938 4.640 -0.002 0.000 0.214 188 D C 1.154 177.429 176.300 -0.041 0.000 1.063 188 D CA 0.548 54.692 54.000 0.240 0.000 0.847 188 D CB 0.280 41.163 40.800 0.138 0.000 0.933 188 D HN 0.486 nan 8.370 nan 0.000 0.513 189 M N -0.436 119.006 119.600 -0.262 0.000 2.484 189 M HA 0.532 5.010 4.480 -0.002 0.000 0.289 189 M C -0.552 175.172 176.300 -0.959 0.000 1.206 189 M CA -0.486 54.424 55.300 -0.649 0.000 0.892 189 M CB 3.190 35.487 32.600 -0.504 0.000 1.712 189 M HN 0.008 nan 8.290 nan 0.000 0.462 190 G N 1.037 109.053 108.800 -1.307 0.000 2.320 190 G HA2 0.189 4.147 3.960 -0.002 0.000 0.296 190 G HA3 0.189 4.147 3.960 -0.002 0.000 0.296 190 G C -2.057 172.560 174.900 -0.472 0.000 1.306 190 G CA -0.799 43.695 45.100 -1.010 0.000 0.836 190 G HN 0.661 nan 8.290 nan 0.000 0.517 191 E N -0.547 119.484 120.200 -0.282 0.000 2.383 191 E HA 0.368 4.716 4.350 -0.002 0.000 0.264 191 E C -1.056 175.629 176.600 0.141 0.000 1.050 191 E CA 0.017 56.202 56.400 -0.358 0.000 0.896 191 E CB 0.968 30.047 29.700 -1.035 0.000 0.982 191 E HN 0.333 nan 8.360 nan 0.000 0.424 192 D N 4.651 125.135 120.400 0.140 0.000 2.735 192 D HA 0.255 4.893 4.640 -0.002 0.000 0.291 192 D C -2.561 173.810 176.300 0.119 0.000 1.205 192 D CA -1.421 52.710 54.000 0.219 0.000 0.777 192 D CB 0.556 41.586 40.800 0.383 0.000 1.234 192 D HN 0.163 nan 8.370 nan 0.000 0.520 193 P HA 0.154 nan 4.420 nan 0.000 0.271 193 P C -0.308 177.015 177.300 0.037 0.000 1.216 193 P CA -0.281 62.840 63.100 0.036 0.000 0.776 193 P CB 0.786 32.493 31.700 0.012 0.000 0.881 194 Q N 1.106 120.932 119.800 0.044 0.000 2.227 194 Q HA 0.493 4.831 4.340 -0.002 0.000 0.245 194 Q C 1.167 177.185 176.000 0.029 0.000 0.926 194 Q CA 0.264 56.089 55.803 0.037 0.000 0.895 194 Q CB 1.065 29.831 28.738 0.046 0.000 1.230 194 Q HN 0.846 nan 8.270 nan 0.000 0.450 195 G N 1.380 110.192 108.800 0.020 0.000 2.552 195 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.265 195 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.265 195 G C -0.236 174.674 174.900 0.017 0.000 1.234 195 G CA -0.295 44.818 45.100 0.022 0.000 0.944 195 G HN 0.582 nan 8.290 nan 0.000 0.568 196 I N 3.491 124.086 120.570 0.042 0.000 2.363 196 I HA 0.286 4.454 4.170 -0.002 0.000 0.292 196 I C -1.614 174.563 176.117 0.101 0.000 1.075 196 I CA -1.488 59.855 61.300 0.071 0.000 1.333 196 I CB 1.093 39.164 38.000 0.118 0.000 1.415 196 I HN 0.240 nan 8.210 nan 0.000 0.502 197 P HA 0.119 nan 4.420 nan 0.000 0.268 197 P C -0.131 177.283 177.300 0.189 0.000 1.204 197 P CA -0.176 62.992 63.100 0.113 0.000 0.768 197 P CB 0.662 32.407 31.700 0.075 0.000 0.842 198 N N 1.316 120.093 118.700 0.128 0.000 2.333 198 N HA -0.034 4.705 4.740 -0.002 0.000 0.178 198 N C 0.162 175.759 175.510 0.145 0.000 1.018 198 N CA 0.705 53.832 53.050 0.128 0.000 0.882 198 N CB -0.221 38.307 38.487 0.068 0.000 0.984 198 N HN 0.544 nan 8.380 nan 0.000 0.434 199 N N 0.378 119.152 118.700 0.122 0.000 2.495 199 N HA 0.129 4.867 4.740 -0.002 0.000 0.280 199 N C 1.029 176.609 175.510 0.116 0.000 1.168 199 N CA -0.582 52.539 53.050 0.119 0.000 0.978 199 N CB 1.662 40.213 38.487 0.106 0.000 1.191 199 N HN -0.120 nan 8.380 nan 0.000 0.497 200 L N 1.428 122.710 121.223 0.098 0.000 1.994 200 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 200 L C 2.018 178.885 176.870 -0.004 0.000 1.071 200 L CA 1.787 56.642 54.840 0.025 0.000 0.745 200 L CB -0.459 41.607 42.059 0.011 0.000 0.892 200 L HN 0.710 nan 8.230 nan 0.000 0.431 201 M N -0.034 119.566 119.600 -0.001 0.000 2.065 201 M HA -0.084 4.394 4.480 -0.002 0.000 0.259 201 M C -0.786 175.473 176.300 -0.067 0.000 1.069 201 M CA 2.164 57.438 55.300 -0.044 0.000 1.110 201 M CB -1.387 31.221 32.600 0.014 0.000 1.328 201 M HN 0.152 nan 8.290 nan 0.000 0.405 202 P HA -0.204 nan 4.420 nan 0.000 0.215 202 P C 1.368 178.615 177.300 -0.089 0.000 1.153 202 P CA 1.553 64.625 63.100 -0.047 0.000 0.853 202 P CB -0.502 31.178 31.700 -0.032 0.000 0.788 203 Y N 0.664 120.898 120.300 -0.110 0.000 2.097 203 Y HA -0.200 4.349 4.550 -0.001 0.000 0.282 203 Y C 2.504 178.289 175.900 -0.191 0.000 1.152 203 Y CA 1.420 59.449 58.100 -0.119 0.000 1.136 203 Y CB -1.181 37.220 38.460 -0.099 0.000 0.975 203 Y HN -0.232 nan 8.280 nan 0.000 0.498 204 I N -0.325 120.206 120.570 -0.065 0.000 2.151 204 I HA -0.426 3.743 4.170 -0.002 0.000 0.243 204 I C 2.598 178.387 176.117 -0.546 0.000 1.080 204 I CA 1.501 62.619 61.300 -0.304 0.000 1.339 204 I CB -0.776 36.953 38.000 -0.452 0.000 1.039 204 I HN 0.319 nan 8.210 nan 0.000 0.409 205 A N -0.187 122.276 122.820 -0.596 0.000 1.972 205 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 205 A C 2.239 179.740 177.584 -0.139 0.000 1.169 205 A CA 1.549 53.346 52.037 -0.401 0.000 0.635 205 A CB -0.511 18.435 19.000 -0.089 0.000 0.810 205 A HN 0.510 nan 8.150 nan 0.000 0.446 206 Q N -0.691 118.983 119.800 -0.210 0.000 2.123 206 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 206 Q C 2.161 178.059 176.000 -0.170 0.000 0.966 206 Q CA 1.313 56.989 55.803 -0.210 0.000 0.845 206 Q CB -0.267 28.265 28.738 -0.343 0.000 0.907 206 Q HN 0.487 nan 8.270 nan 0.000 0.439 207 V N 1.224 121.026 119.914 -0.188 0.000 2.233 207 V HA -0.320 3.798 4.120 -0.002 0.000 0.247 207 V C 2.322 178.408 176.094 -0.014 0.000 1.050 207 V CA 2.040 64.296 62.300 -0.072 0.000 1.010 207 V CB -1.037 30.788 31.823 0.002 0.000 0.637 207 V HN 0.420 nan 8.190 nan 0.000 0.444 208 A N -0.979 121.833 122.820 -0.013 0.000 1.986 208 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 208 A C 2.278 180.036 177.584 0.291 0.000 1.171 208 A CA 2.106 54.219 52.037 0.128 0.000 0.640 208 A CB -0.602 18.513 19.000 0.190 0.000 0.811 208 A HN 0.396 nan 8.150 nan 0.000 0.451 209 V N -0.735 119.318 119.914 0.231 0.000 3.633 209 V HA 0.365 4.484 4.120 -0.002 0.000 0.283 209 V C 1.400 177.529 176.094 0.059 0.000 1.305 209 V CA 1.203 63.607 62.300 0.174 0.000 1.153 209 V CB -0.728 31.116 31.823 0.035 0.000 0.950 209 V HN 1.269 nan 8.190 nan 0.000 0.432 210 G N 0.804 109.628 108.800 0.040 0.000 2.136 210 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.242 210 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.242 210 G C 0.878 175.760 174.900 -0.030 0.000 0.989 210 G CA 0.603 45.707 45.100 0.007 0.000 0.682 210 G HN 0.482 nan 8.290 nan 0.000 0.522 211 R N -1.049 119.413 120.500 -0.064 0.000 2.246 211 R HA 0.280 4.619 4.340 -0.002 0.000 0.199 211 R C 1.088 177.320 176.300 -0.113 0.000 0.984 211 R CA 0.590 56.633 56.100 -0.095 0.000 1.015 211 R CB 0.227 30.449 30.300 -0.130 0.000 0.930 211 R HN 0.317 nan 8.270 nan 0.000 0.475 212 R N -1.346 119.084 120.500 -0.116 0.000 2.725 212 R HA 0.161 4.500 4.340 -0.002 0.000 0.277 212 R C -0.643 175.660 176.300 0.004 0.000 0.987 212 R CA -0.433 55.611 56.100 -0.094 0.000 0.901 212 R CB 1.635 31.750 30.300 -0.308 0.000 1.207 212 R HN -0.105 nan 8.270 nan 0.000 0.463 213 D N -0.572 119.865 120.400 0.062 0.000 2.091 213 D HA -0.011 4.628 4.640 -0.002 0.000 0.199 213 D C -0.108 176.251 176.300 0.098 0.000 0.980 213 D CA 1.184 55.224 54.000 0.067 0.000 0.831 213 D CB 0.291 41.128 40.800 0.063 0.000 0.987 213 D HN 0.225 nan 8.370 nan 0.000 0.460 214 S N -0.704 115.102 115.700 0.176 0.000 2.543 214 S HA 0.385 4.853 4.470 -0.002 0.000 0.271 214 S C -1.554 173.183 174.600 0.227 0.000 1.148 214 S CA -1.027 57.293 58.200 0.200 0.000 0.914 214 S CB 0.928 64.262 63.200 0.223 0.000 1.096 214 S HN 0.138 nan 8.310 nan 0.000 0.471 215 L N 5.099 126.380 121.223 0.097 0.000 2.367 215 L HA 0.753 5.091 4.340 -0.002 0.000 0.275 215 L C 0.216 176.728 176.870 -0.597 0.000 1.129 215 L CA 0.299 55.020 54.840 -0.197 0.000 0.839 215 L CB 0.590 42.567 42.059 -0.136 0.000 1.133 215 L HN 0.776 nan 8.230 nan 0.000 0.453 216 A N 7.027 129.314 122.820 -0.889 0.000 2.302 216 A HA 0.482 4.801 4.320 -0.002 0.000 0.295 216 A C -0.094 176.828 177.584 -1.103 0.000 1.235 216 A CA -0.498 50.853 52.037 -1.143 0.000 0.876 216 A CB -0.270 18.372 19.000 -0.597 0.000 1.133 216 A HN 0.741 nan 8.150 nan 0.000 0.533 217 I N 3.577 123.648 120.570 -0.831 0.000 2.312 217 I HA 0.145 4.314 4.170 -0.002 0.000 0.291 217 I C -0.798 175.120 176.117 -0.332 0.000 1.031 217 I CA -0.223 60.706 61.300 -0.618 0.000 1.293 217 I CB 0.494 38.206 38.000 -0.480 0.000 1.403 217 I HN 0.503 nan 8.210 nan 0.000 0.484 218 F N 4.819 124.778 119.950 0.015 0.000 2.462 218 F HA 0.460 4.985 4.527 -0.003 0.000 0.360 218 F C 1.171 177.120 175.800 0.249 0.000 1.134 218 F CA -0.722 57.344 58.000 0.111 0.000 1.148 218 F CB -0.424 38.635 39.000 0.098 0.000 1.147 218 F HN 0.668 nan 8.300 nan 0.000 0.550 219 G N 3.553 112.568 108.800 0.358 0.000 2.999 219 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.686 219 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.686 219 G C 0.032 175.085 174.900 0.255 0.000 1.057 219 G CA -0.292 44.925 45.100 0.195 0.000 0.784 219 G HN 0.918 nan 8.290 nan 0.000 0.575 220 N N -0.229 118.538 118.700 0.112 0.000 2.210 220 N HA 0.176 4.914 4.740 -0.002 0.000 0.203 220 N C 1.177 176.672 175.510 -0.025 0.000 1.175 220 N CA 0.699 53.760 53.050 0.019 0.000 0.894 220 N CB 0.491 38.844 38.487 -0.223 0.000 1.041 220 N HN 0.481 nan 8.380 nan 0.000 0.506 221 D N -0.123 120.235 120.400 -0.071 0.000 2.249 221 D HA -0.110 4.529 4.640 -0.002 0.000 0.205 221 D C -0.202 176.082 176.300 -0.027 0.000 0.962 221 D CA 0.151 54.098 54.000 -0.090 0.000 0.860 221 D CB -0.790 39.921 40.800 -0.149 0.000 0.955 221 D HN 0.275 nan 8.370 nan 0.000 0.505 222 Y N 1.268 121.600 120.300 0.054 0.000 3.059 222 Y HA -0.013 4.536 4.550 -0.002 0.000 0.343 222 Y C -1.234 174.697 175.900 0.052 0.000 1.273 222 Y CA -1.248 56.890 58.100 0.063 0.000 1.572 222 Y CB -0.409 38.100 38.460 0.083 0.000 1.228 222 Y HN -0.007 nan 8.280 nan 0.000 0.610 223 P HA -0.080 nan 4.420 nan 0.000 0.288 223 P C 0.293 177.672 177.300 0.131 0.000 1.448 223 P CA 0.530 63.717 63.100 0.145 0.000 0.764 223 P CB -0.731 31.052 31.700 0.138 0.000 1.472 224 T N -4.145 110.495 114.554 0.143 0.000 2.852 224 T HA 0.190 4.539 4.350 -0.002 0.000 0.281 224 T C 1.217 175.963 174.700 0.076 0.000 0.993 224 T CA -0.623 61.543 62.100 0.109 0.000 0.933 224 T CB 1.194 70.127 68.868 0.109 0.000 1.187 224 T HN -0.048 nan 8.240 nan 0.000 0.559 225 E N -0.076 120.158 120.200 0.056 0.000 2.347 225 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 225 E C 0.636 177.254 176.600 0.031 0.000 1.008 225 E CA 1.327 57.748 56.400 0.035 0.000 0.852 225 E CB 0.015 29.726 29.700 0.018 0.000 0.783 225 E HN 0.799 nan 8.360 nan 0.000 0.505 226 D N -2.696 117.730 120.400 0.043 0.000 2.525 226 D HA 0.125 4.764 4.640 -0.002 0.000 0.231 226 D C 1.175 177.508 176.300 0.054 0.000 1.216 226 D CA 0.578 54.602 54.000 0.040 0.000 0.813 226 D CB 0.284 41.108 40.800 0.039 0.000 1.108 226 D HN 0.169 nan 8.370 nan 0.000 0.524 227 G N 0.493 109.342 108.800 0.081 0.000 2.234 227 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.260 227 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.260 227 G C 0.587 175.610 174.900 0.205 0.000 0.987 227 G CA 0.847 46.016 45.100 0.115 0.000 0.625 227 G HN 0.922 nan 8.290 nan 0.000 0.532 228 T N -0.647 114.013 114.554 0.177 0.000 2.899 228 T HA 0.620 4.969 4.350 -0.002 0.000 0.284 228 T C 1.036 175.822 174.700 0.143 0.000 1.004 228 T CA 0.411 62.636 62.100 0.208 0.000 1.043 228 T CB 1.774 70.732 68.868 0.149 0.000 1.013 228 T HN 1.580 nan 8.240 nan 0.000 0.518 229 G N 0.918 109.773 108.800 0.092 0.000 2.305 229 G HA2 0.427 4.385 3.960 -0.002 0.000 0.243 229 G HA3 0.427 4.385 3.960 -0.002 0.000 0.243 229 G C -0.401 174.485 174.900 -0.023 0.000 1.288 229 G CA -0.529 44.523 45.100 -0.080 0.000 0.901 229 G HN 0.819 nan 8.290 nan 0.000 0.516 230 V N 4.808 124.689 119.914 -0.056 0.000 2.435 230 V HA 0.672 4.791 4.120 -0.002 0.000 0.290 230 V C 0.039 176.049 176.094 -0.140 0.000 1.030 230 V CA -0.753 61.534 62.300 -0.022 0.000 0.881 230 V CB 1.444 33.292 31.823 0.042 0.000 0.983 230 V HN 0.779 nan 8.190 nan 0.000 0.445 231 R N 1.704 122.116 120.500 -0.146 0.000 2.764 231 R HA 0.386 4.725 4.340 -0.002 0.000 0.270 231 R C -1.268 174.831 176.300 -0.336 0.000 1.014 231 R CA -0.896 54.958 56.100 -0.409 0.000 0.904 231 R CB 1.666 31.544 30.300 -0.704 0.000 1.236 231 R HN 0.702 nan 8.270 nan 0.000 0.466 232 D N 1.854 122.103 120.400 -0.251 0.000 2.441 232 D HA 0.168 4.806 4.640 -0.002 0.000 0.221 232 D C -0.731 175.463 176.300 -0.177 0.000 1.156 232 D CA -0.164 53.783 54.000 -0.089 0.000 0.896 232 D CB 0.047 40.855 40.800 0.013 0.000 1.028 232 D HN 0.219 nan 8.370 nan 0.000 0.509 233 Y N 2.806 123.158 120.300 0.088 0.000 2.335 233 Y HA 0.324 4.872 4.550 -0.003 0.000 0.331 233 Y C 0.708 176.674 175.900 0.110 0.000 1.094 233 Y CA -0.542 57.618 58.100 0.100 0.000 1.253 233 Y CB 1.059 39.556 38.460 0.062 0.000 1.203 233 Y HN 0.287 nan 8.280 nan 0.000 0.508 234 I N 3.261 123.982 120.570 0.252 0.000 2.499 234 I HA 0.262 4.431 4.170 -0.002 0.000 0.288 234 I C -0.641 175.596 176.117 0.200 0.000 1.048 234 I CA -0.849 60.583 61.300 0.221 0.000 1.062 234 I CB 0.903 39.041 38.000 0.229 0.000 1.238 234 I HN 0.634 nan 8.210 nan 0.000 0.426 235 H N 6.544 125.680 119.070 0.109 0.000 3.004 235 H HA 0.014 4.568 4.556 -0.003 0.000 0.316 235 H C 0.904 176.232 175.328 0.000 0.000 1.014 235 H CA 0.916 57.002 56.048 0.063 0.000 1.454 235 H CB 1.830 31.619 29.762 0.045 0.000 1.472 235 H HN 0.680 nan 8.280 nan 0.000 0.571 236 V N 6.454 126.305 119.914 -0.104 0.000 2.546 236 V HA -0.284 3.835 4.120 -0.002 0.000 0.254 236 V C 2.137 178.201 176.094 -0.051 0.000 1.076 236 V CA 1.716 63.865 62.300 -0.252 0.000 1.087 236 V CB -0.332 31.038 31.823 -0.755 0.000 0.674 236 V HN 0.704 nan 8.190 nan 0.000 0.470 237 M N -1.072 118.711 119.600 0.306 0.000 2.200 237 M HA -0.084 4.394 4.480 -0.002 0.000 0.265 237 M C 1.945 178.330 176.300 0.143 0.000 1.066 237 M CA 1.560 56.965 55.300 0.174 0.000 1.127 237 M CB -1.300 31.347 32.600 0.078 0.000 1.379 237 M HN 0.373 nan 8.290 nan 0.000 0.420 238 D N 0.506 121.019 120.400 0.189 0.000 2.144 238 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 238 D C 2.067 178.626 176.300 0.433 0.000 0.984 238 D CA 0.893 55.070 54.000 0.294 0.000 0.834 238 D CB -0.151 40.810 40.800 0.267 0.000 0.955 238 D HN 0.191 nan 8.370 nan 0.000 0.465 239 L N 1.170 122.542 121.223 0.248 0.000 2.017 239 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 239 L C 2.235 179.148 176.870 0.071 0.000 1.073 239 L CA 1.935 56.831 54.840 0.094 0.000 0.745 239 L CB -0.804 41.199 42.059 -0.094 0.000 0.894 239 L HN -0.043 nan 8.230 nan 0.000 0.432 240 A N -0.846 121.978 122.820 0.006 0.000 1.883 240 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 240 A C 2.031 179.678 177.584 0.105 0.000 1.186 240 A CA 2.027 54.069 52.037 0.009 0.000 0.624 240 A CB -0.953 18.057 19.000 0.016 0.000 0.822 240 A HN 0.546 nan 8.150 nan 0.000 0.444 241 D N -0.396 120.089 120.400 0.143 0.000 2.123 241 D HA -0.102 4.536 4.640 -0.002 0.000 0.196 241 D C 2.093 178.429 176.300 0.060 0.000 0.992 241 D CA 1.527 55.629 54.000 0.171 0.000 0.833 241 D CB -0.768 40.202 40.800 0.284 0.000 0.954 241 D HN 0.442 nan 8.370 nan 0.000 0.455 242 G N -0.332 108.388 108.800 -0.134 0.000 2.442 242 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 242 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 242 G C 1.352 175.965 174.900 -0.479 0.000 1.141 242 G CA 0.970 45.529 45.100 -0.901 0.000 0.763 242 G HN 0.342 nan 8.290 nan 0.000 0.554 243 H N -0.236 118.680 119.070 -0.257 0.000 2.326 243 H HA 0.013 4.569 4.556 -0.001 0.000 0.301 243 H C 2.793 178.054 175.328 -0.111 0.000 1.081 243 H CA 1.173 57.139 56.048 -0.137 0.000 1.334 243 H CB -0.369 29.400 29.762 0.011 0.000 1.385 243 H HN 0.183 nan 8.280 nan 0.000 0.504 244 V N -0.130 119.817 119.914 0.055 0.000 2.287 244 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 244 V C 2.427 178.513 176.094 -0.013 0.000 1.053 244 V CA 1.648 63.962 62.300 0.025 0.000 1.027 244 V CB -0.695 31.175 31.823 0.078 0.000 0.646 244 V HN 0.250 nan 8.190 nan 0.000 0.447 245 V N 0.129 120.020 119.914 -0.039 0.000 2.295 245 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 245 V C 2.715 178.741 176.094 -0.114 0.000 1.049 245 V CA 2.097 64.367 62.300 -0.050 0.000 1.024 245 V CB -1.103 30.699 31.823 -0.035 0.000 0.648 245 V HN 0.566 nan 8.190 nan 0.000 0.447 246 A N -0.525 122.174 122.820 -0.202 0.000 1.883 246 A HA -0.296 4.022 4.320 -0.002 0.000 0.217 246 A C 2.306 179.809 177.584 -0.134 0.000 1.186 246 A CA 2.478 54.384 52.037 -0.217 0.000 0.624 246 A CB -0.577 18.249 19.000 -0.289 0.000 0.822 246 A HN 0.518 nan 8.150 nan 0.000 0.444 247 M N -0.376 119.153 119.600 -0.118 0.000 2.080 247 M HA -0.229 4.249 4.480 -0.002 0.000 0.260 247 M C 1.992 178.244 176.300 -0.079 0.000 1.068 247 M CA 2.357 57.598 55.300 -0.099 0.000 1.109 247 M CB -0.397 32.127 32.600 -0.126 0.000 1.342 247 M HN 0.566 nan 8.290 nan 0.000 0.405 248 E N 0.149 120.315 120.200 -0.058 0.000 2.051 248 E HA -0.217 4.131 4.350 -0.002 0.000 0.192 248 E C 1.992 178.583 176.600 -0.016 0.000 0.991 248 E CA 1.482 57.878 56.400 -0.006 0.000 0.799 248 E CB -0.123 29.608 29.700 0.050 0.000 0.748 248 E HN 0.606 nan 8.360 nan 0.000 0.449 249 K N 0.334 120.708 120.400 -0.042 0.000 2.167 249 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 249 K C 2.086 178.642 176.600 -0.073 0.000 1.052 249 K CA 0.639 56.895 56.287 -0.051 0.000 0.956 249 K CB 0.121 32.581 32.500 -0.066 0.000 0.735 249 K HN 0.125 nan 8.250 nan 0.000 0.451 250 L N 0.934 122.101 121.223 -0.093 0.000 2.529 250 L HA 0.160 4.498 4.340 -0.002 0.000 0.223 250 L C 0.845 177.702 176.870 -0.023 0.000 1.113 250 L CA -0.491 54.278 54.840 -0.119 0.000 0.861 250 L CB -0.163 41.787 42.059 -0.181 0.000 1.012 250 L HN -0.034 nan 8.230 nan 0.000 0.461 251 A N 1.378 124.186 122.820 -0.020 0.000 2.561 251 A HA -0.005 4.314 4.320 -0.002 0.000 0.251 251 A C 0.784 178.372 177.584 0.006 0.000 1.062 251 A CA 0.281 52.313 52.037 -0.008 0.000 0.761 251 A CB -0.283 18.705 19.000 -0.020 0.000 0.986 251 A HN 0.645 nan 8.150 nan 0.000 0.510 252 N N -0.250 118.458 118.700 0.013 0.000 2.878 252 N HA -0.114 4.624 4.740 -0.002 0.000 0.247 252 N C -0.838 174.703 175.510 0.051 0.000 1.021 252 N CA 1.378 54.439 53.050 0.018 0.000 0.873 252 N CB -0.811 37.678 38.487 0.003 0.000 1.128 252 N HN 0.712 nan 8.380 nan 0.000 0.571 253 K N 0.986 121.439 120.400 0.088 0.000 2.299 253 K HA 0.384 4.703 4.320 -0.002 0.000 0.268 253 K C -2.398 174.358 176.600 0.259 0.000 1.075 253 K CA -1.612 54.752 56.287 0.130 0.000 0.936 253 K CB 1.130 33.669 32.500 0.065 0.000 1.228 253 K HN 0.023 nan 8.250 nan 0.000 0.454 254 P HA 0.103 nan 4.420 nan 0.000 0.265 254 P C 0.246 177.616 177.300 0.117 0.000 1.187 254 P CA 0.455 63.642 63.100 0.145 0.000 0.766 254 P CB 0.679 32.437 31.700 0.098 0.000 0.820 255 G N 0.310 109.082 108.800 -0.045 0.000 2.340 255 G HA2 0.105 4.063 3.960 -0.002 0.000 0.527 255 G HA3 0.105 4.063 3.960 -0.002 0.000 0.527 255 G C -1.683 172.871 174.900 -0.576 0.000 1.381 255 G CA -0.855 44.098 45.100 -0.245 0.000 1.001 255 G HN 0.345 nan 8.290 nan 0.000 0.626 256 V N 2.649 122.306 119.914 -0.427 0.000 2.318 256 V HA 0.416 4.534 4.120 -0.002 0.000 0.271 256 V C -0.324 175.595 176.094 -0.292 0.000 1.030 256 V CA -0.754 61.357 62.300 -0.315 0.000 0.844 256 V CB 0.824 32.563 31.823 -0.140 0.000 1.015 256 V HN 0.662 nan 8.190 nan 0.000 0.460 257 H N 5.737 124.826 119.070 0.031 0.000 2.685 257 H HA 0.474 5.028 4.556 -0.003 0.000 0.286 257 H C -0.332 174.928 175.328 -0.115 0.000 1.102 257 H CA -0.400 55.624 56.048 -0.039 0.000 1.254 257 H CB 1.203 31.057 29.762 0.153 0.000 1.397 257 H HN 0.477 nan 8.280 nan 0.000 0.473 258 I N 4.139 124.588 120.570 -0.202 0.000 2.331 258 I HA 0.208 4.376 4.170 -0.002 0.000 0.292 258 I C -0.728 175.190 176.117 -0.331 0.000 0.998 258 I CA -0.417 60.789 61.300 -0.157 0.000 1.267 258 I CB 0.509 38.441 38.000 -0.114 0.000 1.386 258 I HN 0.375 nan 8.210 nan 0.000 0.476 259 Y N 4.002 124.353 120.300 0.085 0.000 2.433 259 Y HA 0.310 4.859 4.550 -0.002 0.000 0.337 259 Y C -0.056 175.935 175.900 0.152 0.000 1.026 259 Y CA -1.122 57.038 58.100 0.101 0.000 1.037 259 Y CB 1.454 39.945 38.460 0.052 0.000 1.245 259 Y HN 0.454 nan 8.280 nan 0.000 0.443 260 N N 3.740 122.666 118.700 0.376 0.000 2.452 260 N HA 0.264 5.003 4.740 -0.002 0.000 0.266 260 N C -1.078 174.650 175.510 0.365 0.000 1.175 260 N CA 0.037 53.354 53.050 0.445 0.000 0.945 260 N CB 0.794 39.520 38.487 0.398 0.000 1.063 260 N HN 0.557 nan 8.380 nan 0.000 0.472 261 L N 1.862 123.318 121.223 0.388 0.000 2.262 261 L HA 0.657 4.996 4.340 -0.002 0.000 0.288 261 L C 0.987 178.077 176.870 0.367 0.000 1.035 261 L CA -0.549 54.448 54.840 0.261 0.000 0.820 261 L CB 1.127 43.182 42.059 -0.007 0.000 1.204 261 L HN 0.503 nan 8.230 nan 0.000 0.424 262 G N 0.990 110.001 108.800 0.351 0.000 2.550 262 G HA2 0.490 4.449 3.960 -0.002 0.000 0.293 262 G HA3 0.490 4.449 3.960 -0.002 0.000 0.293 262 G C -0.004 174.984 174.900 0.147 0.000 1.402 262 G CA 0.102 45.299 45.100 0.161 0.000 0.784 262 G HN 0.436 nan 8.290 nan 0.000 0.482 263 A N -1.352 121.502 122.820 0.057 0.000 2.016 263 A HA 0.470 4.789 4.320 -0.002 0.000 0.217 263 A C 2.050 179.626 177.584 -0.013 0.000 1.162 263 A CA 1.739 53.785 52.037 0.016 0.000 0.662 263 A CB -0.669 18.344 19.000 0.022 0.000 0.812 263 A HN 2.766 nan 8.150 nan 0.000 0.450 264 G N -1.957 106.846 108.800 0.006 0.000 2.137 264 G HA2 -0.003 3.955 3.960 -0.002 0.000 0.237 264 G HA3 -0.003 3.955 3.960 -0.002 0.000 0.237 264 G C 0.038 174.980 174.900 0.070 0.000 1.002 264 G CA 0.479 45.634 45.100 0.091 0.000 0.702 264 G HN 1.647 nan 8.290 nan 0.000 0.515 265 V N -0.796 119.042 119.914 -0.126 0.000 3.048 265 V HA 0.845 4.964 4.120 -0.002 0.000 0.303 265 V C 0.434 176.175 176.094 -0.588 0.000 1.214 265 V CA 0.275 62.248 62.300 -0.546 0.000 0.984 265 V CB 2.059 33.697 31.823 -0.309 0.000 1.054 265 V HN 1.276 nan 8.190 nan 0.000 0.430 266 G N 3.054 111.229 108.800 -1.041 0.000 2.425 266 G HA2 0.668 4.626 3.960 -0.002 0.000 0.302 266 G HA3 0.668 4.626 3.960 -0.002 0.000 0.302 266 G C -0.907 173.825 174.900 -0.281 0.000 1.159 266 G CA -0.524 44.230 45.100 -0.576 0.000 0.865 266 G HN 0.871 nan 8.290 nan 0.000 0.515 267 N N -0.674 117.994 118.700 -0.055 0.000 2.406 267 N HA 0.399 5.137 4.740 -0.002 0.000 0.283 267 N C -0.186 175.394 175.510 0.115 0.000 1.074 267 N CA -0.651 52.419 53.050 0.033 0.000 0.916 267 N CB 2.141 40.691 38.487 0.105 0.000 1.639 267 N HN 0.666 nan 8.380 nan 0.000 0.485 268 S N 0.065 115.787 115.700 0.036 0.000 2.624 268 S HA 0.228 4.696 4.470 -0.002 0.000 0.263 268 S C 1.359 175.970 174.600 0.018 0.000 1.287 268 S CA -0.768 57.456 58.200 0.039 0.000 0.990 268 S CB 0.900 64.109 63.200 0.014 0.000 0.950 268 S HN 0.248 nan 8.310 nan 0.000 0.561 269 V N 1.365 121.282 119.914 0.004 0.000 2.282 269 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 269 V C 2.423 178.415 176.094 -0.169 0.000 1.057 269 V CA 2.045 64.298 62.300 -0.079 0.000 1.032 269 V CB -1.187 30.584 31.823 -0.086 0.000 0.645 269 V HN 0.799 nan 8.190 nan 0.000 0.447 270 L N -0.401 120.736 121.223 -0.142 0.000 2.083 270 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 270 L C 2.411 179.199 176.870 -0.137 0.000 1.083 270 L CA 1.428 56.157 54.840 -0.185 0.000 0.752 270 L CB -0.694 41.315 42.059 -0.083 0.000 0.899 270 L HN 0.353 nan 8.230 nan 0.000 0.433 271 D N -0.296 120.049 120.400 -0.092 0.000 2.104 271 D HA -0.166 4.472 4.640 -0.002 0.000 0.194 271 D C 2.278 178.511 176.300 -0.112 0.000 0.994 271 D CA 1.349 55.300 54.000 -0.082 0.000 0.830 271 D CB -0.090 40.675 40.800 -0.059 0.000 0.959 271 D HN 0.122 nan 8.370 nan 0.000 0.452 272 V N 0.718 120.533 119.914 -0.164 0.000 2.358 272 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 272 V C 2.712 178.729 176.094 -0.127 0.000 1.047 272 V CA 0.884 63.059 62.300 -0.210 0.000 1.035 272 V CB -0.471 31.123 31.823 -0.382 0.000 0.658 272 V HN 0.037 nan 8.190 nan 0.000 0.452 273 V N 1.124 120.937 119.914 -0.169 0.000 2.282 273 V HA -0.295 3.823 4.120 -0.002 0.000 0.249 273 V C 2.372 178.427 176.094 -0.064 0.000 1.057 273 V CA 2.396 64.601 62.300 -0.158 0.000 1.032 273 V CB -0.936 30.683 31.823 -0.341 0.000 0.645 273 V HN 0.601 nan 8.190 nan 0.000 0.447 274 N N 0.690 119.343 118.700 -0.078 0.000 2.120 274 N HA -0.129 4.609 4.740 -0.002 0.000 0.188 274 N C 1.890 177.375 175.510 -0.041 0.000 1.024 274 N CA 1.703 54.727 53.050 -0.043 0.000 0.852 274 N CB -0.644 37.818 38.487 -0.042 0.000 1.003 274 N HN 0.512 nan 8.380 nan 0.000 0.424 275 A N 0.527 123.319 122.820 -0.046 0.000 1.908 275 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 275 A C 2.123 179.668 177.584 -0.064 0.000 1.181 275 A CA 0.980 52.985 52.037 -0.054 0.000 0.627 275 A CB -0.924 18.043 19.000 -0.055 0.000 0.818 275 A HN 0.242 nan 8.150 nan 0.000 0.445 276 F N 1.152 121.026 119.950 -0.126 0.000 2.146 276 F HA -0.147 4.378 4.527 -0.004 0.000 0.298 276 F C 2.925 178.600 175.800 -0.210 0.000 1.096 276 F CA 1.814 59.728 58.000 -0.142 0.000 1.275 276 F CB -0.171 38.758 39.000 -0.119 0.000 1.008 276 F HN 0.338 nan 8.300 nan 0.000 0.480 277 S N 0.451 116.157 115.700 0.010 0.000 2.382 277 S HA -0.289 4.180 4.470 -0.002 0.000 0.228 277 S C 2.062 176.568 174.600 -0.156 0.000 1.027 277 S CA 1.555 59.717 58.200 -0.063 0.000 0.991 277 S CB -0.604 62.588 63.200 -0.012 0.000 0.823 277 S HN 0.529 nan 8.310 nan 0.000 0.469 278 K N 1.727 122.042 120.400 -0.141 0.000 2.155 278 K HA 0.296 4.614 4.320 -0.002 0.000 0.203 278 K C 2.103 178.571 176.600 -0.221 0.000 1.052 278 K CA 1.219 57.418 56.287 -0.148 0.000 0.948 278 K CB -0.832 31.609 32.500 -0.098 0.000 0.728 278 K HN 0.361 nan 8.250 nan 0.000 0.448 279 A N 1.123 123.750 122.820 -0.322 0.000 1.873 279 A HA -0.137 4.181 4.320 -0.002 0.000 0.215 279 A C 2.585 179.774 177.584 -0.657 0.000 1.186 279 A CA 1.468 53.241 52.037 -0.441 0.000 0.616 279 A CB -1.224 17.409 19.000 -0.612 0.000 0.823 279 A HN 0.744 nan 8.150 nan 0.000 0.442 280 C N -2.625 116.111 119.300 -0.940 0.000 2.468 280 C HA 0.482 4.940 4.460 -0.002 0.000 0.277 280 C C 2.114 176.725 174.990 -0.631 0.000 1.400 280 C CA 0.420 58.616 59.018 -1.370 0.000 1.770 280 C CB -0.666 26.051 27.740 -1.704 0.000 1.905 280 C HN 1.718 nan 8.230 nan 0.000 0.519 281 G N 0.446 109.026 108.800 -0.367 0.000 2.195 281 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.246 281 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.246 281 G C -0.247 174.570 174.900 -0.139 0.000 0.984 281 G CA 0.505 45.490 45.100 -0.191 0.000 0.633 281 G HN 0.702 nan 8.290 nan 0.000 0.525 282 K N 0.601 120.901 120.400 -0.166 0.000 2.426 282 K HA 0.631 4.949 4.320 -0.002 0.000 0.251 282 K C -2.953 173.605 176.600 -0.070 0.000 0.941 282 K CA -2.194 54.037 56.287 -0.092 0.000 0.808 282 K CB 2.537 34.999 32.500 -0.063 0.000 1.265 282 K HN -0.074 nan 8.250 nan 0.000 0.432 283 P HA 0.013 nan 4.420 nan 0.000 0.267 283 P C -0.587 176.726 177.300 0.020 0.000 1.209 283 P CA -0.355 62.746 63.100 0.002 0.000 0.763 283 P CB 0.464 32.170 31.700 0.010 0.000 0.816 284 V N 4.578 124.525 119.914 0.055 0.000 2.470 284 V HA 0.049 4.167 4.120 -0.002 0.000 0.276 284 V C 1.039 177.212 176.094 0.132 0.000 1.040 284 V CA -0.314 62.027 62.300 0.069 0.000 1.008 284 V CB -0.062 31.793 31.823 0.053 0.000 0.990 284 V HN 0.537 nan 8.190 nan 0.000 0.477 285 N N 4.988 123.731 118.700 0.070 0.000 2.440 285 N HA 0.144 4.882 4.740 -0.002 0.000 0.265 285 N C -0.776 174.791 175.510 0.094 0.000 1.239 285 N CA 0.248 53.318 53.050 0.034 0.000 0.909 285 N CB 0.189 38.684 38.487 0.012 0.000 1.066 285 N HN 0.677 nan 8.380 nan 0.000 0.474 286 Y N 0.868 121.120 120.300 -0.079 0.000 2.655 286 Y HA 0.586 5.134 4.550 -0.003 0.000 0.336 286 Y C -0.755 175.043 175.900 -0.169 0.000 1.154 286 Y CA -1.076 56.916 58.100 -0.180 0.000 1.055 286 Y CB 1.107 39.378 38.460 -0.314 0.000 1.295 286 Y HN 0.542 nan 8.280 nan 0.000 0.465 287 H N -0.690 118.243 119.070 -0.227 0.000 2.966 287 H HA 0.547 5.101 4.556 -0.003 0.000 0.330 287 H C -2.097 172.918 175.328 -0.522 0.000 1.292 287 H CA -1.230 54.611 56.048 -0.344 0.000 1.127 287 H CB 1.599 31.267 29.762 -0.156 0.000 1.863 287 H HN 0.599 nan 8.280 nan 0.000 0.543 288 F N 0.623 120.722 119.950 0.249 0.000 2.399 288 F HA 0.689 5.215 4.527 -0.002 0.000 0.334 288 F C 0.573 176.527 175.800 0.257 0.000 1.097 288 F CA -0.068 58.029 58.000 0.162 0.000 1.076 288 F CB 1.767 40.845 39.000 0.130 0.000 1.162 288 F HN 0.800 nan 8.300 nan 0.000 0.495 289 A N 2.927 125.934 122.820 0.313 0.000 2.556 289 A HA 0.850 5.169 4.320 -0.002 0.000 0.294 289 A C -2.808 174.957 177.584 0.302 0.000 1.091 289 A CA -1.963 50.270 52.037 0.327 0.000 0.704 289 A CB 1.387 20.618 19.000 0.385 0.000 1.300 289 A HN 0.422 nan 8.150 nan 0.000 0.406 290 P HA 0.110 nan 4.420 nan 0.000 0.271 290 P C -0.463 176.943 177.300 0.176 0.000 1.238 290 P CA -0.131 63.054 63.100 0.141 0.000 0.794 290 P CB 0.302 32.049 31.700 0.079 0.000 0.959 291 R N 0.272 120.828 120.500 0.094 0.000 2.623 291 R HA 0.090 4.429 4.340 -0.002 0.000 0.271 291 R C 0.920 177.266 176.300 0.077 0.000 1.043 291 R CA 0.073 56.256 56.100 0.138 0.000 1.083 291 R CB 0.118 30.425 30.300 0.011 0.000 0.974 291 R HN 0.465 nan 8.270 nan 0.000 0.436 292 R N 2.372 122.927 120.500 0.092 0.000 2.265 292 R HA 0.021 4.359 4.340 -0.002 0.000 0.314 292 R C -0.360 175.942 176.300 0.003 0.000 1.053 292 R CA -0.286 55.732 56.100 -0.136 0.000 0.931 292 R CB 0.711 30.830 30.300 -0.301 0.000 1.024 292 R HN 0.547 nan 8.270 nan 0.000 0.457 293 E N 2.209 122.387 120.200 -0.036 0.000 2.608 293 E HA -0.077 4.271 4.350 -0.002 0.000 0.259 293 E C 0.689 177.309 176.600 0.032 0.000 0.951 293 E CA 1.635 58.040 56.400 0.009 0.000 0.945 293 E CB 0.482 30.174 29.700 -0.013 0.000 0.916 293 E HN 0.978 nan 8.360 nan 0.000 0.477 294 G N 3.857 112.695 108.800 0.065 0.000 2.241 294 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.244 294 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.244 294 G C -0.122 174.842 174.900 0.108 0.000 0.998 294 G CA 0.095 45.239 45.100 0.073 0.000 0.621 294 G HN 0.600 nan 8.290 nan 0.000 0.519 295 D N 1.101 121.583 120.400 0.137 0.000 2.458 295 D HA 0.420 5.058 4.640 -0.002 0.000 0.243 295 D C 1.049 177.419 176.300 0.117 0.000 1.146 295 D CA 0.252 54.335 54.000 0.139 0.000 0.877 295 D CB 0.774 41.666 40.800 0.153 0.000 1.176 295 D HN 0.388 nan 8.370 nan 0.000 0.461 296 L N 4.406 125.695 121.223 0.110 0.000 2.375 296 L HA 0.210 4.549 4.340 -0.002 0.000 0.271 296 L C -0.995 175.809 176.870 -0.111 0.000 1.107 296 L CA -1.553 53.357 54.840 0.117 0.000 0.806 296 L CB 1.086 43.316 42.059 0.285 0.000 1.146 296 L HN 0.260 nan 8.230 nan 0.000 0.447 297 P HA -0.038 nan 4.420 nan 0.000 0.216 297 P C -0.298 176.917 177.300 -0.142 0.000 1.153 297 P CA 0.825 63.757 63.100 -0.280 0.000 0.848 297 P CB 0.337 32.093 31.700 0.093 0.000 0.787 298 A N -1.335 121.495 122.820 0.016 0.000 2.565 298 A HA 0.632 4.951 4.320 -0.002 0.000 0.298 298 A C -1.772 175.831 177.584 0.031 0.000 1.062 298 A CA -0.608 51.436 52.037 0.012 0.000 0.723 298 A CB 0.432 19.506 19.000 0.123 0.000 1.282 298 A HN 0.177 nan 8.150 nan 0.000 0.400 299 Y N -1.672 118.609 120.300 -0.032 0.000 2.604 299 Y HA 0.795 5.344 4.550 -0.003 0.000 0.331 299 Y C -1.269 174.565 175.900 -0.109 0.000 1.158 299 Y CA -1.476 56.402 58.100 -0.371 0.000 1.056 299 Y CB 0.326 38.355 38.460 -0.720 0.000 1.330 299 Y HN 1.605 nan 8.280 nan 0.000 0.457 300 W N 1.156 122.337 121.300 -0.198 0.000 3.066 300 W HA 0.926 5.584 4.660 -0.003 0.000 0.330 300 W C -1.788 174.544 176.519 -0.312 0.000 1.253 300 W CA -1.746 55.474 57.345 -0.209 0.000 1.187 300 W CB 0.942 30.263 29.460 -0.232 0.000 1.434 300 W HN 0.909 nan 8.180 nan 0.000 0.572 301 A N 2.048 124.507 122.820 -0.602 0.000 2.354 301 A HA 0.361 4.680 4.320 -0.002 0.000 0.269 301 A C -0.544 176.913 177.584 -0.211 0.000 1.109 301 A CA -0.112 51.526 52.037 -0.665 0.000 0.800 301 A CB 0.454 18.903 19.000 -0.919 0.000 1.045 301 A HN 0.587 nan 8.150 nan 0.000 0.489 302 D N 2.378 122.684 120.400 -0.157 0.000 2.428 302 D HA 0.443 5.082 4.640 -0.002 0.000 0.221 302 D C 0.459 176.769 176.300 0.018 0.000 1.123 302 D CA 0.215 54.188 54.000 -0.046 0.000 0.869 302 D CB 1.078 41.833 40.800 -0.075 0.000 1.032 302 D HN 0.439 nan 8.370 nan 0.000 0.506 303 A N 2.926 125.782 122.820 0.059 0.000 2.507 303 A HA 0.092 4.411 4.320 -0.002 0.000 0.270 303 A C 1.769 179.444 177.584 0.152 0.000 1.318 303 A CA 0.159 52.281 52.037 0.141 0.000 0.924 303 A CB -0.195 18.914 19.000 0.182 0.000 1.061 303 A HN 0.505 nan 8.150 nan 0.000 0.516 304 S N 0.355 116.122 115.700 0.110 0.000 2.402 304 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 304 S C 1.868 176.553 174.600 0.143 0.000 1.021 304 S CA 1.363 59.623 58.200 0.100 0.000 0.974 304 S CB -0.306 62.937 63.200 0.072 0.000 0.800 304 S HN 0.609 nan 8.310 nan 0.000 0.484 305 K N 1.857 122.368 120.400 0.184 0.000 2.009 305 K HA -0.080 4.239 4.320 -0.002 0.000 0.210 305 K C 2.311 179.131 176.600 0.367 0.000 1.049 305 K CA 1.404 57.842 56.287 0.251 0.000 0.929 305 K CB -0.674 31.963 32.500 0.228 0.000 0.714 305 K HN 0.446 nan 8.250 nan 0.000 0.440 306 A N 0.944 124.000 122.820 0.394 0.000 1.969 306 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 306 A C 1.846 179.547 177.584 0.194 0.000 1.169 306 A CA 1.859 54.027 52.037 0.219 0.000 0.635 306 A CB -0.518 18.660 19.000 0.297 0.000 0.810 306 A HN 0.474 nan 8.150 nan 0.000 0.445 307 D N -0.388 120.124 120.400 0.186 0.000 2.084 307 D HA -0.102 4.536 4.640 -0.002 0.000 0.196 307 D C 2.259 178.610 176.300 0.085 0.000 0.985 307 D CA 1.061 55.120 54.000 0.097 0.000 0.826 307 D CB -0.179 40.645 40.800 0.041 0.000 0.978 307 D HN 0.396 nan 8.370 nan 0.000 0.456 308 R N 0.167 120.730 120.500 0.104 0.000 2.082 308 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 308 R C 2.378 178.740 176.300 0.104 0.000 1.136 308 R CA 1.554 57.712 56.100 0.096 0.000 0.935 308 R CB -0.188 30.175 30.300 0.105 0.000 0.842 308 R HN 0.365 nan 8.270 nan 0.000 0.430 309 E N 0.135 120.427 120.200 0.154 0.000 2.086 309 E HA -0.036 4.312 4.350 -0.002 0.000 0.190 309 E C 1.749 178.385 176.600 0.060 0.000 0.975 309 E CA 0.726 57.216 56.400 0.150 0.000 0.813 309 E CB 0.197 30.077 29.700 0.301 0.000 0.768 309 E HN 0.262 nan 8.360 nan 0.000 0.457 310 L N 0.521 121.738 121.223 -0.010 0.000 2.640 310 L HA 0.195 4.534 4.340 -0.002 0.000 0.230 310 L C 0.284 177.176 176.870 0.038 0.000 1.123 310 L CA -0.314 54.491 54.840 -0.057 0.000 0.900 310 L CB -0.116 41.804 42.059 -0.233 0.000 1.146 310 L HN 0.097 nan 8.230 nan 0.000 0.484 311 N N 0.297 119.036 118.700 0.065 0.000 2.738 311 N HA -0.260 4.479 4.740 -0.002 0.000 0.249 311 N C -0.912 174.664 175.510 0.110 0.000 1.047 311 N CA 0.428 53.516 53.050 0.063 0.000 0.707 311 N CB -1.048 37.464 38.487 0.041 0.000 0.937 311 N HN 0.522 nan 8.380 nan 0.000 0.545 312 W N 1.630 122.894 121.300 -0.061 0.000 2.883 312 W HA 0.695 5.354 4.660 -0.002 0.000 0.335 312 W C -0.668 175.829 176.519 -0.037 0.000 1.083 312 W CA -0.631 56.680 57.345 -0.056 0.000 1.233 312 W CB 0.938 30.346 29.460 -0.087 0.000 1.412 312 W HN 0.254 nan 8.180 nan 0.000 0.490 313 R N 4.078 123.851 120.500 -1.210 0.000 2.734 313 R HA 0.607 4.945 4.340 -0.002 0.000 0.271 313 R C -1.072 174.376 176.300 -1.421 0.000 1.021 313 R CA -0.748 54.561 56.100 -1.318 0.000 0.893 313 R CB 0.335 30.306 30.300 -0.548 0.000 1.244 313 R HN 0.723 nan 8.270 nan 0.000 0.464 314 V N -0.580 118.752 119.914 -0.970 0.000 2.740 314 V HA 0.288 4.406 4.120 -0.002 0.000 0.303 314 V C 1.059 176.959 176.094 -0.323 0.000 1.054 314 V CA 0.691 62.692 62.300 -0.499 0.000 1.106 314 V CB 0.812 32.508 31.823 -0.212 0.000 0.957 314 V HN 1.051 nan 8.190 nan 0.000 0.486 315 T N 1.219 115.636 114.554 -0.228 0.000 2.955 315 T HA 0.337 4.686 4.350 -0.002 0.000 0.251 315 T C 0.788 175.407 174.700 -0.134 0.000 1.002 315 T CA -0.402 61.595 62.100 -0.172 0.000 0.970 315 T CB 0.091 68.865 68.868 -0.157 0.000 1.091 315 T HN 0.623 nan 8.240 nan 0.000 0.495 316 R N 3.055 123.475 120.500 -0.133 0.000 2.531 316 R HA 0.590 4.929 4.340 -0.002 0.000 0.273 316 R C 0.647 176.925 176.300 -0.037 0.000 1.070 316 R CA -0.011 56.013 56.100 -0.128 0.000 1.112 316 R CB 0.556 30.689 30.300 -0.278 0.000 1.049 316 R HN 0.504 nan 8.270 nan 0.000 0.508 317 T N -1.279 113.269 114.554 -0.010 0.000 2.936 317 T HA 0.239 4.588 4.350 -0.002 0.000 0.282 317 T C 0.956 175.692 174.700 0.060 0.000 1.003 317 T CA -0.926 61.180 62.100 0.010 0.000 1.005 317 T CB 0.861 69.720 68.868 -0.015 0.000 1.097 317 T HN 0.356 nan 8.240 nan 0.000 0.532 318 L N 0.638 121.882 121.223 0.035 0.000 2.042 318 L HA -0.047 4.292 4.340 -0.002 0.000 0.210 318 L C 1.961 178.844 176.870 0.021 0.000 1.076 318 L CA 2.036 56.896 54.840 0.033 0.000 0.749 318 L CB -1.020 41.039 42.059 -0.001 0.000 0.893 318 L HN 0.720 nan 8.230 nan 0.000 0.432 319 D N -0.566 119.834 120.400 -0.000 0.000 2.144 319 D HA -0.206 4.433 4.640 -0.002 0.000 0.199 319 D C 2.105 178.410 176.300 0.009 0.000 0.984 319 D CA 1.271 55.260 54.000 -0.020 0.000 0.834 319 D CB 0.068 40.848 40.800 -0.034 0.000 0.955 319 D HN 0.522 nan 8.370 nan 0.000 0.465 320 E N -0.206 120.023 120.200 0.049 0.000 2.077 320 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 320 E C 2.218 178.950 176.600 0.220 0.000 0.989 320 E CA 0.767 57.230 56.400 0.105 0.000 0.800 320 E CB 0.065 29.804 29.700 0.065 0.000 0.746 320 E HN 0.229 nan 8.360 nan 0.000 0.452 321 M N -0.120 119.617 119.600 0.229 0.000 2.067 321 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 321 M C 2.462 178.818 176.300 0.094 0.000 1.069 321 M CA 1.695 57.073 55.300 0.129 0.000 1.117 321 M CB -0.239 32.414 32.600 0.090 0.000 1.334 321 M HN 0.149 nan 8.290 nan 0.000 0.407 322 A N -0.034 122.826 122.820 0.067 0.000 1.902 322 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 322 A C 2.006 179.540 177.584 -0.084 0.000 1.181 322 A CA 1.648 53.697 52.037 0.020 0.000 0.623 322 A CB -0.768 18.179 19.000 -0.089 0.000 0.818 322 A HN 0.566 nan 8.150 nan 0.000 0.443 323 Q N -0.363 119.414 119.800 -0.039 0.000 2.096 323 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 323 Q C 1.527 177.628 176.000 0.168 0.000 0.982 323 Q CA 1.633 57.447 55.803 0.017 0.000 0.850 323 Q CB -0.212 28.532 28.738 0.010 0.000 0.901 323 Q HN 0.604 nan 8.270 nan 0.000 0.422 324 D N -0.412 120.110 120.400 0.204 0.000 2.117 324 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 324 D C 1.893 178.395 176.300 0.337 0.000 0.982 324 D CA 1.368 55.546 54.000 0.297 0.000 0.828 324 D CB -0.301 40.696 40.800 0.329 0.000 0.967 324 D HN 0.180 nan 8.370 nan 0.000 0.464 325 T N 0.602 115.340 114.554 0.306 0.000 2.684 325 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 325 T C 1.647 176.647 174.700 0.500 0.000 1.036 325 T CA 0.933 63.278 62.100 0.409 0.000 1.148 325 T CB -0.414 68.728 68.868 0.458 0.000 0.863 325 T HN 0.392 nan 8.240 nan 0.000 0.436 326 W N 1.816 123.248 121.300 0.219 0.000 2.335 326 W HA -0.247 4.413 4.660 0.001 0.000 0.311 326 W C 2.230 178.866 176.519 0.195 0.000 1.213 326 W CA 1.636 59.066 57.345 0.142 0.000 1.274 326 W CB -0.599 28.666 29.460 -0.325 0.000 1.148 326 W HN 0.469 nan 8.180 nan 0.000 0.498 327 H N -0.794 118.272 119.070 -0.007 0.000 2.387 327 H HA -0.269 4.287 4.556 0.000 0.000 0.299 327 H C 2.317 177.636 175.328 -0.014 0.000 1.099 327 H CA 1.980 57.969 56.048 -0.099 0.000 1.315 327 H CB -1.124 28.683 29.762 0.074 0.000 1.380 327 H HN 0.416 nan 8.280 nan 0.000 0.513 328 W N 1.592 122.828 121.300 -0.107 0.000 2.407 328 W HA -0.168 4.485 4.660 -0.011 0.000 0.305 328 W C 2.105 178.547 176.519 -0.129 0.000 1.196 328 W CA 0.922 58.204 57.345 -0.104 0.000 1.311 328 W CB -0.111 29.359 29.460 0.016 0.000 1.135 328 W HN 0.260 nan 8.180 nan 0.000 0.514 329 Q N 1.631 121.283 119.800 -0.246 0.000 2.084 329 Q HA -0.229 4.109 4.340 -0.002 0.000 0.202 329 Q C 2.642 178.308 176.000 -0.555 0.000 0.978 329 Q CA 3.409 58.935 55.803 -0.462 0.000 0.844 329 Q CB -0.620 28.062 28.738 -0.094 0.000 0.898 329 Q HN 0.303 nan 8.270 nan 0.000 0.426 330 S N -0.341 114.939 115.700 -0.700 0.000 2.368 330 S HA -0.169 4.300 4.470 -0.002 0.000 0.225 330 S C 1.899 176.174 174.600 -0.542 0.000 1.030 330 S CA 1.018 58.754 58.200 -0.773 0.000 0.999 330 S CB -0.336 62.219 63.200 -1.075 0.000 0.844 330 S HN 0.429 nan 8.310 nan 0.000 0.459 331 R N 0.508 120.683 120.500 -0.542 0.000 2.090 331 R HA 0.076 4.415 4.340 -0.002 0.000 0.228 331 R C 0.411 176.159 176.300 -0.920 0.000 1.110 331 R CA 1.184 56.890 56.100 -0.658 0.000 0.973 331 R CB -0.260 29.608 30.300 -0.720 0.000 0.869 331 R HN 0.594 nan 8.270 nan 0.000 0.440 332 H N -0.177 118.526 119.070 -0.611 0.000 2.448 332 H HA 0.185 4.741 4.556 -0.000 0.000 0.237 332 H C -1.986 172.863 175.328 -0.799 0.000 1.391 332 H CA -1.852 53.755 56.048 -0.736 0.000 1.477 332 H CB 1.446 30.528 29.762 -1.134 0.000 1.520 332 H HN 0.041 nan 8.280 nan 0.000 0.502 333 P HA -0.127 nan 4.420 nan 0.000 0.218 333 P C 1.170 178.294 177.300 -0.294 0.000 1.149 333 P CA 1.074 63.960 63.100 -0.356 0.000 0.817 333 P CB 0.579 32.127 31.700 -0.253 0.000 0.785 334 Q N -0.598 119.049 119.800 -0.255 0.000 2.280 334 Q HA 0.267 4.605 4.340 -0.002 0.000 0.201 334 Q C 1.326 177.210 176.000 -0.193 0.000 0.890 334 Q CA 0.443 56.138 55.803 -0.180 0.000 0.947 334 Q CB -0.043 28.627 28.738 -0.113 0.000 1.081 334 Q HN 0.222 nan 8.270 nan 0.000 0.502 335 G N 0.917 109.499 108.800 -0.364 0.000 2.562 335 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.250 335 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.250 335 G C -0.673 174.060 174.900 -0.279 0.000 1.269 335 G CA -0.407 44.460 45.100 -0.388 0.000 0.919 335 G HN 0.255 nan 8.290 nan 0.000 0.574 336 Y N 2.502 122.856 120.300 0.090 0.000 2.411 336 Y HA 0.438 4.986 4.550 -0.003 0.000 0.333 336 Y C -1.077 174.826 175.900 0.006 0.000 1.186 336 Y CA -0.770 57.363 58.100 0.055 0.000 1.381 336 Y CB 0.330 38.825 38.460 0.059 0.000 1.273 336 Y HN 0.399 nan 8.280 nan 0.000 0.546 337 P HA 0.046 nan 4.420 nan 0.000 0.274 337 P C -0.624 176.716 177.300 0.066 0.000 1.237 337 P CA -0.244 62.904 63.100 0.080 0.000 0.793 337 P CB 0.995 32.733 31.700 0.062 0.000 0.977 338 D N 0.000 120.423 120.400 0.039 0.000 6.856 338 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 338 D CA 0.000 54.016 54.000 0.026 0.000 0.868 338 D CB 0.000 40.812 40.800 0.021 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683