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 1xg3_1_D DATA FIRST_RESID 3 DATA SEQUENCE LHSPGKAFRA ALTKENPLQI VGTINANHAL LAQRAGYQAI YLSGGGVAAG DATA SEQUENCE SLGLPDLGIS TLDDVLTDIR RITDVCSLPL LVDADIGFGS SAFNVARTVK DATA SEQUENCE SMIKAGAAGL HIEDQVGAKR SGHRPNKAIV SKEEMVDRIR AAVDAKTDPD DATA SEQUENCE FVIMARTDAL AVEGLDAAIE RAQAYVEAGA EMLFPEAITE LAMYRQFADA DATA SEQUENCE VQVPILANIT EFGATPLFTT DELRSAHVAM ALYPLSAFRA MNRAAEHVYN DATA SEQUENCE VLRQEGTQKS VIDTMQTRNE LYESINYYQY EEK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.921 176.870 0.086 0.000 1.165 3 L CA 0.000 54.879 54.840 0.066 0.000 0.813 3 L CB 0.000 42.086 42.059 0.045 0.000 0.961 4 H N 2.203 121.291 119.070 0.030 0.000 2.928 4 H HA 0.199 4.754 4.556 -0.001 0.000 0.338 4 H C -0.758 174.600 175.328 0.050 0.000 1.047 4 H CA 0.712 56.783 56.048 0.040 0.000 1.435 4 H CB 1.509 31.295 29.762 0.039 0.000 1.428 4 H HN 0.513 nan 8.280 nan 0.000 0.590 5 S N 5.859 121.190 115.700 -0.614 0.000 2.640 5 S HA 0.273 4.742 4.470 -0.001 0.000 0.320 5 S C -1.946 172.331 174.600 -0.538 0.000 1.097 5 S CA -1.533 56.433 58.200 -0.390 0.000 1.092 5 S CB 1.519 64.634 63.200 -0.142 0.000 0.988 5 S HN 0.558 nan 8.310 nan 0.000 0.470 6 P HA -0.007 nan 4.420 nan 0.000 0.216 6 P C 1.607 178.944 177.300 0.061 0.000 1.150 6 P CA 1.224 64.314 63.100 -0.015 0.000 0.837 6 P CB -0.030 31.756 31.700 0.145 0.000 0.786 7 G N 0.026 108.868 108.800 0.069 0.000 2.422 7 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 7 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 7 G C 1.607 176.568 174.900 0.102 0.000 1.146 7 G CA 0.786 45.938 45.100 0.087 0.000 0.769 7 G HN 0.268 nan 8.290 nan 0.000 0.547 8 K N 0.479 120.900 120.400 0.036 0.000 2.097 8 K HA 0.068 4.387 4.320 -0.001 0.000 0.206 8 K C 2.782 179.415 176.600 0.055 0.000 1.049 8 K CA 1.115 57.421 56.287 0.031 0.000 0.933 8 K CB -0.252 32.240 32.500 -0.014 0.000 0.717 8 K HN 0.218 nan 8.250 nan 0.000 0.442 9 A N 0.545 123.401 122.820 0.061 0.000 1.930 9 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 9 A C 1.941 179.605 177.584 0.133 0.000 1.175 9 A CA 1.107 53.214 52.037 0.117 0.000 0.627 9 A CB -0.709 18.416 19.000 0.207 0.000 0.815 9 A HN 0.480 nan 8.150 nan 0.000 0.443 10 F N 0.722 120.688 119.950 0.026 0.000 2.102 10 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 10 F C 2.384 178.188 175.800 0.005 0.000 1.105 10 F CA 1.855 59.866 58.000 0.018 0.000 1.239 10 F CB -0.207 38.790 39.000 -0.005 0.000 0.991 10 F HN 0.116 nan 8.300 nan 0.000 0.474 11 R N 0.001 120.560 120.500 0.099 0.000 2.096 11 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 11 R C 2.432 178.692 176.300 -0.067 0.000 1.127 11 R CA 1.218 57.320 56.100 0.004 0.000 0.968 11 R CB -0.809 29.529 30.300 0.063 0.000 0.861 11 R HN 0.379 nan 8.270 nan 0.000 0.440 12 A N 1.178 123.977 122.820 -0.034 0.000 1.930 12 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 12 A C 2.365 179.902 177.584 -0.077 0.000 1.175 12 A CA 1.489 53.505 52.037 -0.036 0.000 0.627 12 A CB -0.600 18.401 19.000 0.002 0.000 0.815 12 A HN 0.380 nan 8.150 nan 0.000 0.443 13 A N -0.193 122.554 122.820 -0.121 0.000 1.940 13 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 13 A C 2.151 179.619 177.584 -0.193 0.000 1.176 13 A CA 1.473 53.419 52.037 -0.151 0.000 0.631 13 A CB -0.581 18.302 19.000 -0.194 0.000 0.814 13 A HN 0.481 nan 8.150 nan 0.000 0.446 14 L N -0.138 120.923 121.223 -0.271 0.000 2.046 14 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 14 L C 2.965 179.758 176.870 -0.129 0.000 1.077 14 L CA 1.915 56.620 54.840 -0.225 0.000 0.747 14 L CB -0.758 41.162 42.059 -0.231 0.000 0.896 14 L HN 0.687 nan 8.230 nan 0.000 0.432 15 T N -3.324 111.170 114.554 -0.100 0.000 3.072 15 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 15 T C 1.720 176.385 174.700 -0.058 0.000 1.127 15 T CA 0.668 62.728 62.100 -0.067 0.000 1.107 15 T CB -0.013 68.827 68.868 -0.048 0.000 0.910 15 T HN 0.140 nan 8.240 nan 0.000 0.513 16 K N 0.948 121.309 120.400 -0.064 0.000 2.355 16 K HA 0.230 4.550 4.320 -0.001 0.000 0.198 16 K C 0.125 176.694 176.600 -0.052 0.000 1.039 16 K CA 0.103 56.360 56.287 -0.050 0.000 1.075 16 K CB 0.561 33.037 32.500 -0.041 0.000 0.870 16 K HN 0.583 nan 8.250 nan 0.000 0.540 17 E N 0.808 120.969 120.200 -0.065 0.000 2.278 17 E HA 0.208 4.557 4.350 -0.001 0.000 0.272 17 E C -1.683 174.880 176.600 -0.061 0.000 0.890 17 E CA -0.510 55.856 56.400 -0.056 0.000 0.770 17 E CB 0.997 30.666 29.700 -0.051 0.000 1.212 17 E HN -0.012 nan 8.360 nan 0.000 0.415 18 N N 5.437 124.107 118.700 -0.049 0.000 2.504 18 N HA 0.350 5.089 4.740 -0.001 0.000 0.280 18 N C -2.770 172.719 175.510 -0.035 0.000 1.052 18 N CA -1.486 51.533 53.050 -0.051 0.000 0.887 18 N CB 1.955 40.410 38.487 -0.054 0.000 1.323 18 N HN 0.366 nan 8.380 nan 0.000 0.509 19 P HA 0.212 nan 4.420 nan 0.000 0.278 19 P C -0.279 177.000 177.300 -0.036 0.000 1.258 19 P CA -0.645 62.424 63.100 -0.051 0.000 0.811 19 P CB 1.681 33.344 31.700 -0.062 0.000 1.063 20 L N 1.856 123.042 121.223 -0.061 0.000 2.315 20 L HA 0.134 4.473 4.340 -0.001 0.000 0.283 20 L C 0.480 177.363 176.870 0.021 0.000 1.089 20 L CA -0.199 54.613 54.840 -0.047 0.000 0.833 20 L CB 0.152 42.130 42.059 -0.135 0.000 1.170 20 L HN 0.406 nan 8.230 nan 0.000 0.442 21 Q N 5.792 125.668 119.800 0.127 0.000 2.295 21 Q HA 0.396 4.736 4.340 -0.001 0.000 0.259 21 Q C -0.859 175.315 176.000 0.289 0.000 0.976 21 Q CA 0.003 55.983 55.803 0.295 0.000 0.923 21 Q CB 1.742 30.751 28.738 0.451 0.000 1.185 21 Q HN 0.575 nan 8.270 nan 0.000 0.410 22 I N 3.571 124.256 120.570 0.192 0.000 2.382 22 I HA 0.267 4.436 4.170 -0.001 0.000 0.286 22 I C -0.212 175.981 176.117 0.127 0.000 1.002 22 I CA -1.063 60.321 61.300 0.140 0.000 1.135 22 I CB 1.406 39.453 38.000 0.079 0.000 1.288 22 I HN 0.296 nan 8.210 nan 0.000 0.448 23 V N 2.639 122.572 119.914 0.031 0.000 2.472 23 V HA 0.762 4.881 4.120 -0.001 0.000 0.290 23 V C 0.653 176.802 176.094 0.091 0.000 1.037 23 V CA -0.571 61.722 62.300 -0.011 0.000 0.908 23 V CB 1.123 32.695 31.823 -0.417 0.000 0.985 23 V HN 0.783 nan 8.190 nan 0.000 0.454 24 G N 3.008 111.923 108.800 0.191 0.000 2.398 24 G HA2 0.482 4.441 3.960 -0.001 0.000 0.246 24 G HA3 0.482 4.441 3.960 -0.001 0.000 0.246 24 G C 0.213 175.191 174.900 0.131 0.000 1.289 24 G CA 0.370 45.624 45.100 0.257 0.000 0.869 24 G HN 1.394 nan 8.290 nan 0.000 0.543 25 T N 0.814 115.424 114.554 0.093 0.000 2.864 25 T HA 0.295 4.645 4.350 -0.001 0.000 0.299 25 T C 0.996 175.717 174.700 0.035 0.000 1.011 25 T CA -0.675 61.483 62.100 0.098 0.000 0.975 25 T CB 1.532 70.454 68.868 0.089 0.000 0.962 25 T HN 0.214 nan 8.240 nan 0.000 0.448 26 I N 2.791 123.386 120.570 0.042 0.000 2.493 26 I HA 0.075 4.245 4.170 -0.001 0.000 0.254 26 I C 0.757 176.805 176.117 -0.115 0.000 1.160 26 I CA 0.819 62.066 61.300 -0.089 0.000 1.445 26 I CB -0.296 37.661 38.000 -0.072 0.000 1.086 26 I HN 0.918 nan 8.210 nan 0.000 0.433 27 N N -2.344 116.297 118.700 -0.099 0.000 3.106 27 N HA 0.314 5.054 4.740 -0.001 0.000 0.253 27 N C 0.632 176.128 175.510 -0.024 0.000 1.506 27 N CA -0.113 52.885 53.050 -0.087 0.000 0.876 27 N CB 0.833 39.240 38.487 -0.133 0.000 1.452 27 N HN -0.173 nan 8.380 nan 0.000 0.542 28 A N 0.557 123.370 122.820 -0.012 0.000 1.908 28 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 28 A C 1.916 179.535 177.584 0.059 0.000 1.181 28 A CA 1.871 53.922 52.037 0.023 0.000 0.627 28 A CB -1.107 17.901 19.000 0.013 0.000 0.818 28 A HN 0.808 nan 8.150 nan 0.000 0.445 29 N N -0.599 118.134 118.700 0.055 0.000 2.043 29 N HA -0.238 4.501 4.740 -0.001 0.000 0.193 29 N C 1.630 177.282 175.510 0.237 0.000 1.037 29 N CA 2.015 55.139 53.050 0.124 0.000 0.851 29 N CB -0.426 38.131 38.487 0.118 0.000 1.027 29 N HN 0.586 nan 8.380 nan 0.000 0.422 30 H N 0.411 119.508 119.070 0.046 0.000 2.456 30 H HA 0.095 4.650 4.556 -0.001 0.000 0.296 30 H C 1.933 177.288 175.328 0.046 0.000 1.079 30 H CA 1.029 57.106 56.048 0.048 0.000 1.322 30 H CB -0.578 29.215 29.762 0.051 0.000 1.388 30 H HN 0.396 nan 8.280 nan 0.000 0.538 31 A N 0.572 123.492 122.820 0.167 0.000 1.930 31 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 31 A C 2.456 180.106 177.584 0.110 0.000 1.175 31 A CA 1.060 53.165 52.037 0.114 0.000 0.627 31 A CB -0.711 18.342 19.000 0.087 0.000 0.815 31 A HN 0.343 nan 8.150 nan 0.000 0.443 32 L N -0.679 120.611 121.223 0.111 0.000 2.093 32 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 32 L C 2.494 179.426 176.870 0.103 0.000 1.085 32 L CA 0.764 55.665 54.840 0.102 0.000 0.755 32 L CB -0.503 41.615 42.059 0.098 0.000 0.904 32 L HN 0.369 nan 8.230 nan 0.000 0.435 33 L N -0.344 120.939 121.223 0.100 0.000 2.046 33 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 33 L C 2.906 179.836 176.870 0.099 0.000 1.077 33 L CA 1.165 56.048 54.840 0.072 0.000 0.747 33 L CB -0.721 41.341 42.059 0.005 0.000 0.896 33 L HN 0.247 nan 8.230 nan 0.000 0.432 34 A N -0.428 122.456 122.820 0.108 0.000 1.902 34 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 34 A C 2.259 180.004 177.584 0.267 0.000 1.181 34 A CA 1.929 54.071 52.037 0.175 0.000 0.623 34 A CB -0.587 18.444 19.000 0.051 0.000 0.818 34 A HN 0.491 nan 8.150 nan 0.000 0.443 35 Q N -0.544 119.361 119.800 0.174 0.000 2.084 35 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 35 Q C 2.191 178.260 176.000 0.115 0.000 0.978 35 Q CA 1.525 57.417 55.803 0.149 0.000 0.844 35 Q CB -0.097 28.709 28.738 0.113 0.000 0.898 35 Q HN 0.653 nan 8.270 nan 0.000 0.426 36 R N -0.461 120.100 120.500 0.103 0.000 2.189 36 R HA -0.034 4.305 4.340 -0.001 0.000 0.223 36 R C 1.853 178.191 176.300 0.064 0.000 1.092 36 R CA 0.874 57.019 56.100 0.076 0.000 0.989 36 R CB -0.070 30.275 30.300 0.075 0.000 0.876 36 R HN 0.231 nan 8.270 nan 0.000 0.457 37 A N -0.298 122.580 122.820 0.096 0.000 2.251 37 A HA 0.253 4.573 4.320 -0.001 0.000 0.209 37 A C 1.411 178.958 177.584 -0.062 0.000 1.187 37 A CA 0.773 52.845 52.037 0.059 0.000 0.823 37 A CB 0.125 19.223 19.000 0.163 0.000 0.846 37 A HN 0.418 nan 8.150 nan 0.000 0.486 38 G N -2.479 106.302 108.800 -0.033 0.000 2.179 38 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 38 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 38 G C 0.042 174.847 174.900 -0.159 0.000 0.990 38 G CA -0.003 45.025 45.100 -0.120 0.000 0.646 38 G HN 0.362 nan 8.290 nan 0.000 0.517 39 Y N 0.850 121.166 120.300 0.026 0.000 2.457 39 Y HA 0.392 4.941 4.550 -0.001 0.000 0.341 39 Y C 1.735 177.661 175.900 0.043 0.000 1.240 39 Y CA 0.683 58.805 58.100 0.038 0.000 1.437 39 Y CB 0.626 39.120 38.460 0.056 0.000 1.328 39 Y HN 0.071 nan 8.280 nan 0.000 0.588 40 Q N 1.061 120.980 119.800 0.198 0.000 2.217 40 Q HA 0.446 4.786 4.340 -0.001 0.000 0.217 40 Q C -0.444 175.642 176.000 0.144 0.000 0.844 40 Q CA 0.155 56.031 55.803 0.122 0.000 0.957 40 Q CB 1.062 29.829 28.738 0.049 0.000 1.127 40 Q HN 0.630 nan 8.270 nan 0.000 0.503 41 A N 0.999 123.940 122.820 0.201 0.000 2.589 41 A HA 0.712 5.032 4.320 -0.001 0.000 0.296 41 A C -0.927 176.797 177.584 0.232 0.000 1.062 41 A CA -0.775 51.405 52.037 0.239 0.000 0.686 41 A CB 1.089 20.241 19.000 0.254 0.000 1.282 41 A HN 0.201 nan 8.150 nan 0.000 0.404 42 I N -1.637 119.070 120.570 0.229 0.000 3.108 42 I HA 0.884 5.053 4.170 -0.001 0.000 0.312 42 I C -1.054 175.210 176.117 0.245 0.000 1.095 42 I CA -1.134 60.277 61.300 0.185 0.000 1.000 42 I CB 2.139 40.217 38.000 0.130 0.000 1.229 42 I HN 0.717 nan 8.210 nan 0.000 0.454 43 Y N 2.651 122.982 120.300 0.051 0.000 2.477 43 Y HA 0.682 5.231 4.550 -0.001 0.000 0.347 43 Y C -1.755 174.159 175.900 0.024 0.000 0.981 43 Y CA -1.292 56.832 58.100 0.040 0.000 1.033 43 Y CB 2.115 40.605 38.460 0.051 0.000 1.245 43 Y HN 0.642 nan 8.280 nan 0.000 0.455 44 L N 5.665 126.521 121.223 -0.613 0.000 2.283 44 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 44 L C -0.393 175.914 176.870 -0.938 0.000 1.033 44 L CA -0.078 54.431 54.840 -0.553 0.000 0.848 44 L CB 0.642 42.520 42.059 -0.301 0.000 1.226 44 L HN 0.634 nan 8.230 nan 0.000 0.429 45 S N 2.829 118.103 115.700 -0.709 0.000 2.533 45 S HA 0.323 4.792 4.470 -0.001 0.000 0.282 45 S C 1.477 175.964 174.600 -0.189 0.000 1.304 45 S CA 0.249 58.223 58.200 -0.376 0.000 1.063 45 S CB 0.952 64.146 63.200 -0.009 0.000 0.881 45 S HN 0.896 nan 8.310 nan 0.000 0.493 46 G N 4.031 112.794 108.800 -0.061 0.000 2.402 46 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.216 46 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.216 46 G C 1.363 176.270 174.900 0.012 0.000 1.162 46 G CA 0.554 45.652 45.100 -0.004 0.000 0.777 46 G HN 0.896 nan 8.290 nan 0.000 0.539 47 G N 0.569 109.399 108.800 0.050 0.000 2.443 47 G HA2 0.116 4.075 3.960 -0.001 0.000 0.219 47 G HA3 0.116 4.075 3.960 -0.001 0.000 0.219 47 G C 1.634 176.511 174.900 -0.039 0.000 1.131 47 G CA 1.302 46.431 45.100 0.049 0.000 0.775 47 G HN 0.562 nan 8.290 nan 0.000 0.547 48 G N 0.286 109.002 108.800 -0.139 0.000 2.396 48 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.214 48 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.214 48 G C 1.720 176.448 174.900 -0.287 0.000 1.166 48 G CA 0.945 45.816 45.100 -0.383 0.000 0.793 48 G HN 0.268 nan 8.290 nan 0.000 0.533 49 V N 1.638 121.452 119.914 -0.166 0.000 2.295 49 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 49 V C 3.292 179.350 176.094 -0.061 0.000 1.049 49 V CA 2.138 64.373 62.300 -0.108 0.000 1.024 49 V CB -0.783 30.999 31.823 -0.068 0.000 0.648 49 V HN 0.468 nan 8.190 nan 0.000 0.447 50 A N -0.040 122.763 122.820 -0.029 0.000 1.832 50 A HA -0.068 4.252 4.320 -0.001 0.000 0.214 50 A C 2.386 179.985 177.584 0.026 0.000 1.200 50 A CA 2.105 54.149 52.037 0.012 0.000 0.610 50 A CB -0.967 18.054 19.000 0.036 0.000 0.842 50 A HN 0.562 nan 8.150 nan 0.000 0.444 51 A N -1.168 121.673 122.820 0.035 0.000 1.968 51 A HA 0.262 4.581 4.320 -0.001 0.000 0.217 51 A C 2.215 179.913 177.584 0.191 0.000 1.169 51 A CA 1.841 53.955 52.037 0.128 0.000 0.638 51 A CB -0.908 18.227 19.000 0.224 0.000 0.812 51 A HN 0.675 nan 8.150 nan 0.000 0.446 52 G N -1.499 107.313 108.800 0.021 0.000 2.524 52 G HA2 0.073 4.032 3.960 -0.001 0.000 0.210 52 G HA3 0.073 4.032 3.960 -0.001 0.000 0.210 52 G C 1.720 176.648 174.900 0.046 0.000 1.187 52 G CA 0.955 46.101 45.100 0.076 0.000 0.825 52 G HN 0.427 nan 8.290 nan 0.000 0.558 53 S N 0.367 116.046 115.700 -0.034 0.000 2.406 53 S HA 0.114 4.584 4.470 -0.001 0.000 0.228 53 S C 2.049 176.651 174.600 0.004 0.000 1.020 53 S CA 0.641 58.830 58.200 -0.019 0.000 0.965 53 S CB -0.084 63.087 63.200 -0.049 0.000 0.798 53 S HN 0.242 nan 8.310 nan 0.000 0.488 54 L N -0.435 120.795 121.223 0.012 0.000 2.672 54 L HA 0.337 4.676 4.340 -0.001 0.000 0.236 54 L C 1.483 178.376 176.870 0.039 0.000 1.092 54 L CA 0.311 55.163 54.840 0.021 0.000 0.887 54 L CB -0.267 41.801 42.059 0.016 0.000 1.168 54 L HN 0.406 nan 8.230 nan 0.000 0.502 55 G N 1.654 110.491 108.800 0.062 0.000 2.198 55 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 55 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 55 G C -0.111 174.828 174.900 0.064 0.000 1.025 55 G CA 0.287 45.434 45.100 0.077 0.000 0.769 55 G HN 0.226 nan 8.290 nan 0.000 0.507 56 L N -0.863 120.396 121.223 0.060 0.000 2.323 56 L HA 0.584 4.924 4.340 -0.001 0.000 0.265 56 L C -2.124 174.782 176.870 0.060 0.000 1.012 56 L CA -2.776 52.095 54.840 0.052 0.000 0.820 56 L CB 2.015 44.098 42.059 0.041 0.000 1.334 56 L HN -0.172 nan 8.230 nan 0.000 0.427 57 P HA -0.019 nan 4.420 nan 0.000 0.269 57 P C -0.999 176.335 177.300 0.056 0.000 1.215 57 P CA -0.133 63.001 63.100 0.058 0.000 0.780 57 P CB 0.425 32.153 31.700 0.047 0.000 0.898 58 D N 2.427 122.865 120.400 0.063 0.000 2.608 58 D HA 0.109 4.748 4.640 -0.001 0.000 0.224 58 D C -0.303 176.025 176.300 0.047 0.000 1.123 58 D CA 0.350 54.386 54.000 0.060 0.000 1.030 58 D CB -1.006 39.841 40.800 0.077 0.000 1.093 58 D HN 0.217 nan 8.370 nan 0.000 0.497 59 L N 1.305 122.551 121.223 0.037 0.000 3.291 59 L HA 0.360 4.699 4.340 -0.001 0.000 0.307 59 L C 1.254 178.134 176.870 0.016 0.000 1.303 59 L CA -0.408 54.447 54.840 0.025 0.000 0.949 59 L CB 0.682 42.757 42.059 0.026 0.000 1.375 59 L HN 0.424 nan 8.230 nan 0.000 0.596 60 G N 0.392 109.201 108.800 0.014 0.000 2.176 60 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.252 60 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.252 60 G C 0.627 175.552 174.900 0.042 0.000 1.024 60 G CA 0.702 45.807 45.100 0.008 0.000 0.755 60 G HN 0.454 nan 8.290 nan 0.000 0.507 61 I N 0.952 121.554 120.570 0.053 0.000 2.867 61 I HA 0.061 4.230 4.170 -0.001 0.000 0.265 61 I C 2.009 178.172 176.117 0.077 0.000 1.162 61 I CA 0.843 62.176 61.300 0.056 0.000 1.471 61 I CB -0.253 37.773 38.000 0.042 0.000 1.123 61 I HN 0.441 nan 8.210 nan 0.000 0.440 62 S N 1.365 117.124 115.700 0.098 0.000 2.573 62 S HA 0.174 4.644 4.470 -0.001 0.000 0.277 62 S C 0.339 175.042 174.600 0.171 0.000 1.346 62 S CA -0.492 57.772 58.200 0.108 0.000 1.034 62 S CB 0.552 63.822 63.200 0.115 0.000 0.879 62 S HN 0.372 nan 8.310 nan 0.000 0.528 63 T N -0.193 114.390 114.554 0.049 0.000 2.948 63 T HA 0.469 4.818 4.350 -0.001 0.000 0.285 63 T C 0.976 175.419 174.700 -0.428 0.000 1.019 63 T CA -0.783 61.292 62.100 -0.041 0.000 1.013 63 T CB 0.915 69.745 68.868 -0.063 0.000 1.117 63 T HN 0.537 nan 8.240 nan 0.000 0.533 64 L N 0.819 121.595 121.223 -0.746 0.000 2.012 64 L HA -0.016 4.323 4.340 -0.001 0.000 0.210 64 L C 1.832 178.376 176.870 -0.543 0.000 1.073 64 L CA 2.124 56.287 54.840 -1.129 0.000 0.748 64 L CB -1.251 40.398 42.059 -0.684 0.000 0.891 64 L HN 0.847 nan 8.230 nan 0.000 0.431 65 D N -0.560 119.654 120.400 -0.311 0.000 2.178 65 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 65 D C 1.724 177.926 176.300 -0.164 0.000 0.980 65 D CA 1.240 55.123 54.000 -0.195 0.000 0.842 65 D CB -0.052 40.672 40.800 -0.127 0.000 0.948 65 D HN 0.455 nan 8.370 nan 0.000 0.472 66 D N -0.132 120.172 120.400 -0.160 0.000 2.123 66 D HA -0.115 4.524 4.640 -0.001 0.000 0.196 66 D C 2.207 178.435 176.300 -0.120 0.000 0.992 66 D CA 0.699 54.634 54.000 -0.109 0.000 0.833 66 D CB -0.179 40.577 40.800 -0.073 0.000 0.954 66 D HN 0.137 nan 8.370 nan 0.000 0.455 67 V N 1.320 121.130 119.914 -0.174 0.000 2.323 67 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 67 V C 2.730 178.743 176.094 -0.135 0.000 1.041 67 V CA 0.930 63.141 62.300 -0.148 0.000 1.025 67 V CB -0.503 31.222 31.823 -0.164 0.000 0.656 67 V HN 0.167 nan 8.190 nan 0.000 0.451 68 L N -0.089 121.036 121.223 -0.164 0.000 2.043 68 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 68 L C 2.657 179.475 176.870 -0.087 0.000 1.075 68 L CA 2.043 56.810 54.840 -0.120 0.000 0.752 68 L CB -1.111 40.870 42.059 -0.131 0.000 0.891 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 T N -0.895 113.607 114.554 -0.087 0.000 2.684 69 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 69 T C 1.437 176.102 174.700 -0.057 0.000 1.036 69 T CA 1.666 63.727 62.100 -0.065 0.000 1.148 69 T CB -0.232 68.599 68.868 -0.062 0.000 0.863 69 T HN 0.322 nan 8.240 nan 0.000 0.436 70 D N 0.613 120.974 120.400 -0.066 0.000 2.183 70 D HA 0.060 4.699 4.640 -0.001 0.000 0.203 70 D C 2.038 178.306 176.300 -0.052 0.000 0.969 70 D CA 0.482 54.444 54.000 -0.062 0.000 0.842 70 D CB -0.309 40.443 40.800 -0.079 0.000 0.957 70 D HN 0.373 nan 8.370 nan 0.000 0.484 71 I N 0.686 121.223 120.570 -0.054 0.000 2.179 71 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 71 I C 2.447 178.554 176.117 -0.018 0.000 1.088 71 I CA 1.061 62.340 61.300 -0.034 0.000 1.357 71 I CB -0.115 37.866 38.000 -0.031 0.000 1.051 71 I HN -0.074 nan 8.210 nan 0.000 0.409 72 R N 0.429 120.914 120.500 -0.025 0.000 2.081 72 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 72 R C 2.465 178.760 176.300 -0.008 0.000 1.131 72 R CA 1.258 57.349 56.100 -0.014 0.000 0.960 72 R CB -0.365 29.922 30.300 -0.023 0.000 0.856 72 R HN 0.294 nan 8.270 nan 0.000 0.436 73 R N 0.496 120.986 120.500 -0.016 0.000 2.091 73 R HA -0.086 4.253 4.340 -0.001 0.000 0.238 73 R C 2.251 178.550 176.300 -0.000 0.000 1.136 73 R CA 1.467 57.559 56.100 -0.012 0.000 0.959 73 R CB -0.292 29.995 30.300 -0.022 0.000 0.856 73 R HN 0.200 nan 8.270 nan 0.000 0.437 74 I N -0.359 120.211 120.570 -0.000 0.000 2.193 74 I HA -0.234 3.935 4.170 -0.001 0.000 0.240 74 I C 2.338 178.474 176.117 0.031 0.000 1.084 74 I CA 1.666 62.976 61.300 0.016 0.000 1.365 74 I CB -0.406 37.601 38.000 0.012 0.000 1.064 74 I HN 0.334 nan 8.210 nan 0.000 0.410 75 T N -2.962 111.611 114.554 0.031 0.000 3.085 75 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 75 T C 1.366 176.090 174.700 0.039 0.000 1.127 75 T CA 0.792 62.920 62.100 0.046 0.000 1.103 75 T CB -0.311 68.591 68.868 0.057 0.000 0.921 75 T HN 0.146 nan 8.240 nan 0.000 0.510 76 D N 0.565 120.981 120.400 0.027 0.000 2.224 76 D HA 0.037 4.677 4.640 -0.001 0.000 0.205 76 D C 1.908 178.227 176.300 0.031 0.000 0.965 76 D CA 0.445 54.460 54.000 0.025 0.000 0.852 76 D CB 0.160 40.970 40.800 0.016 0.000 0.947 76 D HN 0.380 nan 8.370 nan 0.000 0.494 77 V N -0.972 118.964 119.914 0.036 0.000 3.484 77 V HA 0.184 4.304 4.120 -0.001 0.000 0.252 77 V C 0.062 176.187 176.094 0.050 0.000 1.282 77 V CA 0.067 62.395 62.300 0.047 0.000 1.104 77 V CB 1.054 32.906 31.823 0.048 0.000 0.868 77 V HN 0.187 nan 8.190 nan 0.000 0.457 78 C N 1.194 120.524 119.300 0.050 0.000 2.303 78 C HA 0.561 5.020 4.460 -0.001 0.000 0.326 78 C C 2.005 177.027 174.990 0.053 0.000 1.285 78 C CA 0.158 59.211 59.018 0.058 0.000 1.675 78 C CB 0.850 28.632 27.740 0.070 0.000 2.289 78 C HN 0.615 nan 8.230 nan 0.000 0.512 79 S N 5.176 120.900 115.700 0.041 0.000 2.562 79 S HA 0.117 4.586 4.470 -0.001 0.000 0.221 79 S C 0.490 175.132 174.600 0.071 0.000 0.975 79 S CA 0.070 58.282 58.200 0.020 0.000 0.918 79 S CB -0.446 62.735 63.200 -0.032 0.000 0.772 79 S HN 0.764 nan 8.310 nan 0.000 0.531 80 L N 3.019 124.302 121.223 0.099 0.000 2.461 80 L HA 0.279 4.619 4.340 -0.001 0.000 0.272 80 L C -2.026 174.949 176.870 0.174 0.000 1.197 80 L CA -1.853 53.071 54.840 0.138 0.000 0.836 80 L CB -0.067 42.078 42.059 0.143 0.000 1.105 80 L HN 0.094 nan 8.230 nan 0.000 0.477 81 P HA 0.072 nan 4.420 nan 0.000 0.271 81 P C -0.897 176.536 177.300 0.222 0.000 1.220 81 P CA -0.321 62.930 63.100 0.253 0.000 0.768 81 P CB 1.200 33.115 31.700 0.358 0.000 0.848 82 L N 5.154 126.458 121.223 0.135 0.000 2.280 82 L HA 0.392 4.732 4.340 -0.001 0.000 0.287 82 L C -0.731 176.129 176.870 -0.016 0.000 1.023 82 L CA -0.970 53.920 54.840 0.084 0.000 0.819 82 L CB 1.047 43.145 42.059 0.065 0.000 1.212 82 L HN 0.186 nan 8.230 nan 0.000 0.420 83 L N 6.561 127.775 121.223 -0.015 0.000 2.305 83 L HA 0.603 4.942 4.340 -0.001 0.000 0.281 83 L C -0.902 175.977 176.870 0.015 0.000 1.085 83 L CA 0.146 54.926 54.840 -0.099 0.000 0.813 83 L CB 1.337 43.381 42.059 -0.025 0.000 1.157 83 L HN 0.427 nan 8.230 nan 0.000 0.436 84 V N 4.152 124.023 119.914 -0.071 0.000 2.555 84 V HA 0.333 4.453 4.120 -0.001 0.000 0.302 84 V C -0.565 175.373 176.094 -0.260 0.000 1.038 84 V CA -0.840 61.364 62.300 -0.159 0.000 0.887 84 V CB 1.686 33.467 31.823 -0.069 0.000 0.991 84 V HN 0.754 nan 8.190 nan 0.000 0.434 85 D N 3.569 123.730 120.400 -0.398 0.000 2.325 85 D HA 0.371 5.010 4.640 -0.001 0.000 0.251 85 D C 0.493 176.657 176.300 -0.226 0.000 1.196 85 D CA -0.054 53.610 54.000 -0.559 0.000 0.866 85 D CB 1.775 42.444 40.800 -0.218 0.000 1.101 85 D HN 0.662 nan 8.370 nan 0.000 0.476 86 A N 4.152 126.850 122.820 -0.204 0.000 2.500 86 A HA 0.171 4.490 4.320 -0.001 0.000 0.267 86 A C 1.000 178.426 177.584 -0.264 0.000 1.290 86 A CA -0.187 51.856 52.037 0.011 0.000 0.928 86 A CB -0.011 19.038 19.000 0.083 0.000 1.066 86 A HN 0.667 nan 8.150 nan 0.000 0.516 87 D N 0.041 120.308 120.400 -0.223 0.000 3.910 87 D HA -0.303 4.337 4.640 -0.001 0.000 0.153 87 D C 0.979 177.122 176.300 -0.262 0.000 0.802 87 D CA 2.485 56.328 54.000 -0.262 0.000 1.009 87 D CB -0.980 39.556 40.800 -0.441 0.000 0.453 87 D HN 0.830 nan 8.370 nan 0.000 0.422 88 I N -2.595 117.756 120.570 -0.365 0.000 3.914 88 I HA 0.543 4.713 4.170 -0.001 0.000 0.333 88 I C 1.214 177.197 176.117 -0.223 0.000 1.449 88 I CA 0.613 61.770 61.300 -0.239 0.000 1.135 88 I CB 0.618 38.509 38.000 -0.183 0.000 1.073 88 I HN 0.590 nan 8.210 nan 0.000 0.401 89 G N 0.869 109.496 108.800 -0.288 0.000 2.195 89 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.224 89 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.224 89 G C 0.236 175.164 174.900 0.046 0.000 0.990 89 G CA -0.198 44.854 45.100 -0.079 0.000 0.639 89 G HN 0.344 nan 8.290 nan 0.000 0.514 90 F N -0.958 118.984 119.950 -0.012 0.000 2.985 90 F HA 0.144 4.670 4.527 -0.001 0.000 0.303 90 F C 1.186 176.984 175.800 -0.003 0.000 0.976 90 F CA 1.738 59.733 58.000 -0.009 0.000 1.013 90 F CB -1.305 37.688 39.000 -0.011 0.000 1.060 90 F HN 1.680 nan 8.300 nan 0.000 0.780 91 G N -0.929 107.918 108.800 0.079 0.000 2.321 91 G HA2 0.449 4.408 3.960 -0.001 0.000 0.298 91 G HA3 0.449 4.408 3.960 -0.001 0.000 0.298 91 G C 0.141 175.047 174.900 0.011 0.000 1.385 91 G CA -0.228 44.910 45.100 0.063 0.000 0.856 91 G HN 0.705 nan 8.290 nan 0.000 0.584 92 S N -1.573 114.131 115.700 0.006 0.000 2.548 92 S HA 0.427 4.896 4.470 -0.001 0.000 0.215 92 S C 1.189 175.757 174.600 -0.054 0.000 0.976 92 S CA 1.173 59.360 58.200 -0.023 0.000 0.908 92 S CB -0.132 63.059 63.200 -0.015 0.000 0.781 92 S HN 1.965 nan 8.310 nan 0.000 0.519 93 S N -0.269 115.395 115.700 -0.059 0.000 2.715 93 S HA 0.833 5.303 4.470 -0.001 0.000 0.307 93 S C 0.987 175.490 174.600 -0.161 0.000 1.119 93 S CA -0.358 57.747 58.200 -0.158 0.000 0.937 93 S CB 1.200 64.246 63.200 -0.258 0.000 1.150 93 S HN 0.325 nan 8.310 nan 0.000 0.521 94 A N 0.210 122.856 122.820 -0.290 0.000 2.067 94 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 94 A C 1.488 179.041 177.584 -0.051 0.000 1.158 94 A CA 1.069 52.993 52.037 -0.188 0.000 0.661 94 A CB -1.089 17.775 19.000 -0.227 0.000 0.801 94 A HN 0.729 nan 8.150 nan 0.000 0.452 95 F N 0.820 120.774 119.950 0.005 0.000 2.186 95 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 95 F C 2.238 178.045 175.800 0.011 0.000 1.090 95 F CA 0.720 58.723 58.000 0.006 0.000 1.307 95 F CB -0.910 38.092 39.000 0.004 0.000 1.019 95 F HN 0.247 nan 8.300 nan 0.000 0.489 96 N N 0.504 119.313 118.700 0.183 0.000 2.142 96 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 96 N C 2.161 177.737 175.510 0.110 0.000 1.023 96 N CA 1.335 54.463 53.050 0.130 0.000 0.852 96 N CB -0.607 37.943 38.487 0.104 0.000 0.998 96 N HN 0.137 nan 8.380 nan 0.000 0.424 97 V N 2.018 121.977 119.914 0.075 0.000 2.332 97 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 97 V C 2.548 178.686 176.094 0.073 0.000 1.055 97 V CA 1.889 64.227 62.300 0.063 0.000 1.038 97 V CB -0.956 30.879 31.823 0.019 0.000 0.651 97 V HN 0.283 nan 8.190 nan 0.000 0.450 98 A N -0.060 122.808 122.820 0.081 0.000 1.877 98 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 98 A C 2.407 180.018 177.584 0.046 0.000 1.186 98 A CA 2.051 54.130 52.037 0.070 0.000 0.620 98 A CB -0.576 18.484 19.000 0.100 0.000 0.822 98 A HN 0.475 nan 8.150 nan 0.000 0.443 99 R N -0.904 119.631 120.500 0.058 0.000 2.096 99 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 99 R C 2.127 178.432 176.300 0.008 0.000 1.127 99 R CA 1.917 58.031 56.100 0.024 0.000 0.968 99 R CB -0.496 29.823 30.300 0.032 0.000 0.861 99 R HN 0.515 nan 8.270 nan 0.000 0.440 100 T N 0.111 114.694 114.554 0.048 0.000 2.708 100 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 100 T C 1.796 176.506 174.700 0.017 0.000 1.037 100 T CA 1.501 63.638 62.100 0.061 0.000 1.146 100 T CB -0.164 68.817 68.868 0.190 0.000 0.865 100 T HN 0.025 nan 8.240 nan 0.000 0.435 101 V N 1.569 121.493 119.914 0.017 0.000 2.255 101 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 101 V C 2.462 178.430 176.094 -0.210 0.000 1.051 101 V CA 1.705 63.972 62.300 -0.055 0.000 1.018 101 V CB -0.482 31.339 31.823 -0.003 0.000 0.641 101 V HN 0.482 nan 8.190 nan 0.000 0.445 102 K N -0.134 120.184 120.400 -0.137 0.000 2.097 102 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 102 K C 2.389 178.894 176.600 -0.158 0.000 1.049 102 K CA 1.657 57.849 56.287 -0.158 0.000 0.933 102 K CB -0.309 32.137 32.500 -0.090 0.000 0.717 102 K HN 0.363 nan 8.250 nan 0.000 0.442 103 S N 1.060 116.691 115.700 -0.116 0.000 2.383 103 S HA -0.049 4.421 4.470 -0.001 0.000 0.227 103 S C 1.898 176.425 174.600 -0.121 0.000 1.026 103 S CA 1.135 59.272 58.200 -0.105 0.000 0.981 103 S CB -0.055 63.092 63.200 -0.088 0.000 0.818 103 S HN 0.247 nan 8.310 nan 0.000 0.472 104 M N 0.464 119.983 119.600 -0.136 0.000 2.200 104 M HA 0.018 4.498 4.480 -0.001 0.000 0.265 104 M C 1.875 178.068 176.300 -0.178 0.000 1.066 104 M CA 1.168 56.403 55.300 -0.107 0.000 1.127 104 M CB -0.506 32.089 32.600 -0.009 0.000 1.379 104 M HN 0.273 nan 8.290 nan 0.000 0.420 105 I N 0.276 120.605 120.570 -0.403 0.000 2.179 105 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 105 I C 2.547 178.560 176.117 -0.175 0.000 1.088 105 I CA 1.375 62.414 61.300 -0.435 0.000 1.357 105 I CB -0.445 37.205 38.000 -0.582 0.000 1.051 105 I HN 0.290 nan 8.210 nan 0.000 0.409 106 K N 1.448 121.759 120.400 -0.148 0.000 2.147 106 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 106 K C 2.064 178.632 176.600 -0.053 0.000 1.049 106 K CA 1.397 57.634 56.287 -0.083 0.000 0.936 106 K CB -0.074 32.379 32.500 -0.077 0.000 0.722 106 K HN 0.302 nan 8.250 nan 0.000 0.446 107 A N -0.027 122.759 122.820 -0.058 0.000 2.121 107 A HA 0.089 4.409 4.320 -0.001 0.000 0.218 107 A C 1.526 179.108 177.584 -0.003 0.000 1.154 107 A CA 1.333 53.349 52.037 -0.034 0.000 0.679 107 A CB -0.376 18.597 19.000 -0.044 0.000 0.795 107 A HN 0.607 nan 8.150 nan 0.000 0.458 108 G N -2.895 105.912 108.800 0.012 0.000 2.205 108 G HA2 0.229 4.188 3.960 -0.001 0.000 0.180 108 G HA3 0.229 4.188 3.960 -0.001 0.000 0.180 108 G C 0.372 175.333 174.900 0.102 0.000 1.004 108 G CA 0.116 45.250 45.100 0.057 0.000 0.670 108 G HN 1.406 nan 8.290 nan 0.000 0.496 109 A N 0.194 123.088 122.820 0.124 0.000 2.406 109 A HA 0.804 5.123 4.320 -0.001 0.000 0.243 109 A C 1.572 179.350 177.584 0.323 0.000 1.082 109 A CA 1.052 53.212 52.037 0.206 0.000 0.786 109 A CB 0.735 19.893 19.000 0.264 0.000 1.029 109 A HN 1.654 nan 8.150 nan 0.000 0.495 110 A N 0.788 123.694 122.820 0.144 0.000 2.063 110 A HA 0.559 4.878 4.320 -0.001 0.000 0.211 110 A C 1.057 178.371 177.584 -0.450 0.000 1.177 110 A CA 1.237 53.284 52.037 0.017 0.000 0.759 110 A CB -0.197 18.798 19.000 -0.008 0.000 0.857 110 A HN 2.093 nan 8.150 nan 0.000 0.468 111 G N -1.353 107.042 108.800 -0.674 0.000 2.495 111 G HA2 0.583 4.543 3.960 -0.001 0.000 0.294 111 G HA3 0.583 4.543 3.960 -0.001 0.000 0.294 111 G C -1.647 172.882 174.900 -0.618 0.000 1.397 111 G CA 0.010 44.364 45.100 -1.243 0.000 0.790 111 G HN 1.077 nan 8.290 nan 0.000 0.486 112 L N -2.133 118.824 121.223 -0.442 0.000 2.540 112 L HA 0.933 5.273 4.340 -0.001 0.000 0.256 112 L C -0.914 175.952 176.870 -0.006 0.000 1.001 112 L CA -1.426 53.349 54.840 -0.108 0.000 0.843 112 L CB 1.576 43.691 42.059 0.092 0.000 1.436 112 L HN 0.987 nan 8.230 nan 0.000 0.410 113 H N 0.140 119.253 119.070 0.071 0.000 2.572 113 H HA 0.857 5.413 4.556 -0.001 0.000 0.359 113 H C -1.285 174.068 175.328 0.042 0.000 1.134 113 H CA -1.145 54.954 56.048 0.084 0.000 1.187 113 H CB 1.778 31.662 29.762 0.203 0.000 1.597 113 H HN 0.977 nan 8.280 nan 0.000 0.524 114 I N 2.362 123.031 120.570 0.165 0.000 2.569 114 I HA 0.330 4.499 4.170 -0.001 0.000 0.296 114 I C -0.703 175.408 176.117 -0.009 0.000 1.028 114 I CA -0.791 60.534 61.300 0.042 0.000 1.082 114 I CB 1.689 39.681 38.000 -0.013 0.000 1.264 114 I HN 0.984 nan 8.210 nan 0.000 0.429 115 E N 4.395 124.559 120.200 -0.061 0.000 2.264 115 E HA 0.299 4.648 4.350 -0.001 0.000 0.260 115 E C -1.146 175.374 176.600 -0.133 0.000 0.961 115 E CA -0.667 55.663 56.400 -0.117 0.000 0.834 115 E CB 1.430 31.050 29.700 -0.133 0.000 1.230 115 E HN 0.601 nan 8.360 nan 0.000 0.412 116 D N 0.303 120.637 120.400 -0.110 0.000 2.460 116 D HA 0.036 4.675 4.640 -0.001 0.000 0.229 116 D C -0.072 176.196 176.300 -0.052 0.000 1.170 116 D CA -0.163 53.787 54.000 -0.084 0.000 0.827 116 D CB 0.044 40.849 40.800 0.007 0.000 0.973 116 D HN 0.300 nan 8.370 nan 0.000 0.496 117 Q N -0.047 119.712 119.800 -0.068 0.000 2.237 117 Q HA 0.420 4.759 4.340 -0.001 0.000 0.219 117 Q C 0.185 176.151 176.000 -0.057 0.000 0.999 117 Q CA -0.964 54.806 55.803 -0.055 0.000 0.959 117 Q CB 1.856 30.558 28.738 -0.060 0.000 1.173 117 Q HN 0.003 nan 8.270 nan 0.000 0.527 118 V N 0.411 120.299 119.914 -0.044 0.000 3.264 118 V HA 0.035 4.154 4.120 -0.001 0.000 0.304 118 V C 1.572 177.636 176.094 -0.051 0.000 1.086 118 V CA 0.746 63.020 62.300 -0.042 0.000 1.090 118 V CB 0.611 32.417 31.823 -0.028 0.000 1.112 118 V HN 1.099 nan 8.190 nan 0.000 0.472 119 G N 1.266 110.037 108.800 -0.047 0.000 2.631 119 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 119 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 119 G C 0.916 175.787 174.900 -0.048 0.000 1.214 119 G CA 0.894 45.963 45.100 -0.052 0.000 0.785 119 G HN 1.155 nan 8.290 nan 0.000 0.596 120 A N 1.013 123.816 122.820 -0.029 0.000 3.037 120 A HA 0.527 4.846 4.320 -0.001 0.000 0.272 120 A C 0.703 178.274 177.584 -0.021 0.000 1.723 120 A CA -0.043 51.983 52.037 -0.019 0.000 1.413 120 A CB -0.481 18.515 19.000 -0.007 0.000 1.112 120 A HN 0.529 nan 8.150 nan 0.000 0.606 121 K N 1.018 121.397 120.400 -0.035 0.000 2.149 121 K HA 0.505 4.824 4.320 -0.001 0.000 0.245 121 K C 0.304 176.897 176.600 -0.010 0.000 1.024 121 K CA -0.168 56.100 56.287 -0.032 0.000 0.899 121 K CB 0.376 32.844 32.500 -0.054 0.000 1.038 121 K HN 0.675 nan 8.250 nan 0.000 0.496 122 R N -1.338 119.160 120.500 -0.003 0.000 2.817 122 R HA 0.483 4.822 4.340 -0.001 0.000 0.268 122 R C -0.867 175.452 176.300 0.032 0.000 1.027 122 R CA -0.969 55.143 56.100 0.020 0.000 0.928 122 R CB 1.065 31.378 30.300 0.021 0.000 1.228 122 R HN 0.704 nan 8.270 nan 0.000 0.469 123 S N -0.602 115.137 115.700 0.065 0.000 2.558 123 S HA 0.052 4.522 4.470 -0.001 0.000 0.291 123 S C 1.304 175.952 174.600 0.081 0.000 1.306 123 S CA 0.319 58.582 58.200 0.105 0.000 1.056 123 S CB 0.484 63.774 63.200 0.150 0.000 0.836 123 S HN 0.745 nan 8.310 nan 0.000 0.504 124 G N 2.466 111.313 108.800 0.079 0.000 2.625 124 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.214 124 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.214 124 G C 0.992 175.780 174.900 -0.186 0.000 1.132 124 G CA 0.291 45.354 45.100 -0.062 0.000 0.782 124 G HN 0.935 nan 8.290 nan 0.000 0.538 125 H N -0.304 118.796 119.070 0.050 0.000 2.542 125 H HA 0.250 4.806 4.556 -0.001 0.000 0.283 125 H C 0.415 175.774 175.328 0.052 0.000 1.059 125 H CA -0.246 55.837 56.048 0.058 0.000 1.162 125 H CB 0.752 30.562 29.762 0.080 0.000 1.539 125 H HN 0.074 nan 8.280 nan 0.000 0.543 126 R N 1.868 122.427 120.500 0.097 0.000 2.598 126 R HA 0.314 4.653 4.340 -0.001 0.000 0.279 126 R C -2.159 174.161 176.300 0.034 0.000 0.984 126 R CA -1.911 54.231 56.100 0.071 0.000 0.999 126 R CB 1.051 31.390 30.300 0.064 0.000 1.114 126 R HN 0.182 nan 8.270 nan 0.000 0.493 127 P HA 0.144 nan 4.420 nan 0.000 0.277 127 P C -0.701 176.606 177.300 0.011 0.000 1.271 127 P CA -0.350 62.760 63.100 0.017 0.000 0.795 127 P CB 0.508 32.220 31.700 0.020 0.000 1.101 128 N N -1.765 116.938 118.700 0.005 0.000 2.740 128 N HA -0.140 4.599 4.740 -0.001 0.000 0.248 128 N C -0.100 175.410 175.510 -0.001 0.000 1.062 128 N CA 1.006 54.057 53.050 0.002 0.000 0.704 128 N CB -1.371 37.120 38.487 0.006 0.000 0.968 128 N HN 0.612 nan 8.380 nan 0.000 0.547 129 K N -0.483 119.912 120.400 -0.007 0.000 2.098 129 K HA 0.765 5.084 4.320 -0.001 0.000 0.257 129 K C 0.026 176.619 176.600 -0.012 0.000 0.999 129 K CA -0.572 55.708 56.287 -0.012 0.000 0.924 129 K CB 1.548 34.035 32.500 -0.022 0.000 1.028 129 K HN 0.116 nan 8.250 nan 0.000 0.466 130 A N 2.491 125.303 122.820 -0.014 0.000 2.371 130 A HA 0.617 4.936 4.320 -0.001 0.000 0.311 130 A C -0.418 177.157 177.584 -0.015 0.000 1.068 130 A CA -1.095 50.935 52.037 -0.012 0.000 0.744 130 A CB 0.570 19.564 19.000 -0.010 0.000 1.239 130 A HN 0.849 nan 8.150 nan 0.000 0.435 131 I N 0.569 121.133 120.570 -0.009 0.000 2.846 131 I HA 0.828 4.998 4.170 -0.001 0.000 0.307 131 I C 0.175 176.292 176.117 -0.000 0.000 1.053 131 I CA -1.222 60.075 61.300 -0.006 0.000 1.050 131 I CB 1.808 39.813 38.000 0.009 0.000 1.239 131 I HN 0.529 nan 8.210 nan 0.000 0.439 132 V N 1.332 121.244 119.914 -0.004 0.000 3.264 132 V HA 0.470 4.589 4.120 -0.001 0.000 0.304 132 V C 0.811 176.917 176.094 0.021 0.000 1.086 132 V CA -0.172 62.127 62.300 -0.003 0.000 1.090 132 V CB 1.056 32.865 31.823 -0.023 0.000 1.112 132 V HN 1.048 nan 8.190 nan 0.000 0.472 133 S N 0.596 116.307 115.700 0.019 0.000 2.589 133 S HA 0.129 4.599 4.470 -0.001 0.000 0.265 133 S C 1.003 175.646 174.600 0.072 0.000 1.342 133 S CA 0.446 58.667 58.200 0.036 0.000 1.005 133 S CB 0.524 63.737 63.200 0.022 0.000 0.909 133 S HN 1.026 nan 8.310 nan 0.000 0.555 134 K N 0.732 121.192 120.400 0.100 0.000 2.063 134 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 134 K C 1.655 178.344 176.600 0.149 0.000 1.048 134 K CA 1.870 58.269 56.287 0.186 0.000 0.928 134 K CB -0.311 32.262 32.500 0.122 0.000 0.713 134 K HN 0.699 nan 8.250 nan 0.000 0.442 135 E N 0.802 121.047 120.200 0.076 0.000 2.077 135 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 135 E C 1.808 178.419 176.600 0.018 0.000 0.989 135 E CA 1.451 57.878 56.400 0.045 0.000 0.800 135 E CB -0.074 29.640 29.700 0.025 0.000 0.746 135 E HN 0.435 nan 8.360 nan 0.000 0.452 136 E N -0.363 119.841 120.200 0.006 0.000 2.077 136 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 136 E C 1.902 178.467 176.600 -0.058 0.000 0.989 136 E CA 1.199 57.584 56.400 -0.026 0.000 0.800 136 E CB -0.026 29.659 29.700 -0.026 0.000 0.746 136 E HN 0.138 nan 8.360 nan 0.000 0.452 137 M N 0.048 119.606 119.600 -0.070 0.000 2.132 137 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 137 M C 1.962 178.126 176.300 -0.226 0.000 1.065 137 M CA 1.215 56.388 55.300 -0.213 0.000 1.122 137 M CB -0.210 32.152 32.600 -0.396 0.000 1.365 137 M HN 0.032 nan 8.290 nan 0.000 0.411 138 V N 0.951 120.809 119.914 -0.093 0.000 2.392 138 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 138 V C 1.915 177.984 176.094 -0.042 0.000 1.059 138 V CA 2.187 64.470 62.300 -0.029 0.000 1.051 138 V CB -1.042 30.819 31.823 0.064 0.000 0.658 138 V HN 0.457 nan 8.190 nan 0.000 0.455 139 D N -0.403 119.970 120.400 -0.045 0.000 2.144 139 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 139 D C 2.398 178.661 176.300 -0.060 0.000 0.978 139 D CA 0.936 54.908 54.000 -0.046 0.000 0.833 139 D CB -0.230 40.539 40.800 -0.052 0.000 0.961 139 D HN 0.429 nan 8.370 nan 0.000 0.470 140 R N 0.300 120.750 120.500 -0.085 0.000 2.092 140 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 140 R C 2.537 178.797 176.300 -0.066 0.000 1.119 140 R CA 0.567 56.617 56.100 -0.083 0.000 0.970 140 R CB -0.308 29.925 30.300 -0.111 0.000 0.864 140 R HN 0.264 nan 8.270 nan 0.000 0.440 141 I N 0.562 121.079 120.570 -0.087 0.000 2.252 141 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 141 I C 2.538 178.649 176.117 -0.009 0.000 1.102 141 I CA 1.335 62.603 61.300 -0.054 0.000 1.385 141 I CB -0.226 37.730 38.000 -0.074 0.000 1.064 141 I HN 0.097 nan 8.210 nan 0.000 0.414 142 R N 0.676 121.172 120.500 -0.008 0.000 2.081 142 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 142 R C 2.463 178.773 176.300 0.016 0.000 1.131 142 R CA 1.487 57.593 56.100 0.011 0.000 0.960 142 R CB -0.478 29.827 30.300 0.008 0.000 0.856 142 R HN 0.372 nan 8.270 nan 0.000 0.436 143 A N 1.169 123.992 122.820 0.004 0.000 1.902 143 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 143 A C 2.360 179.964 177.584 0.033 0.000 1.181 143 A CA 1.706 53.752 52.037 0.016 0.000 0.623 143 A CB -0.669 18.328 19.000 -0.006 0.000 0.818 143 A HN 0.403 nan 8.150 nan 0.000 0.443 144 A N -0.601 122.238 122.820 0.031 0.000 1.877 144 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 144 A C 2.237 179.866 177.584 0.074 0.000 1.186 144 A CA 1.817 53.888 52.037 0.057 0.000 0.620 144 A CB -0.990 18.044 19.000 0.057 0.000 0.822 144 A HN 0.400 nan 8.150 nan 0.000 0.443 145 V N 0.793 120.745 119.914 0.064 0.000 2.343 145 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 145 V C 2.043 178.174 176.094 0.063 0.000 1.051 145 V CA 2.259 64.603 62.300 0.072 0.000 1.036 145 V CB -0.824 31.035 31.823 0.059 0.000 0.654 145 V HN 0.499 nan 8.190 nan 0.000 0.451 146 D N 0.536 120.965 120.400 0.049 0.000 2.219 146 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 146 D C 2.063 178.386 176.300 0.039 0.000 0.970 146 D CA 1.460 55.486 54.000 0.042 0.000 0.851 146 D CB -0.171 40.652 40.800 0.039 0.000 0.943 146 D HN 0.478 nan 8.370 nan 0.000 0.488 147 A N 0.552 123.396 122.820 0.040 0.000 2.167 147 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 147 A C 0.942 178.526 177.584 0.001 0.000 1.151 147 A CA 0.106 52.156 52.037 0.023 0.000 0.735 147 A CB -0.260 18.754 19.000 0.024 0.000 0.802 147 A HN 0.062 nan 8.150 nan 0.000 0.467 148 K N 1.044 121.460 120.400 0.026 0.000 2.466 148 K HA 0.072 4.391 4.320 -0.001 0.000 0.278 148 K C 1.100 177.695 176.600 -0.009 0.000 1.048 148 K CA 0.757 57.056 56.287 0.019 0.000 1.088 148 K CB 0.395 32.953 32.500 0.098 0.000 0.884 148 K HN 0.492 nan 8.250 nan 0.000 0.478 149 T N -1.735 112.784 114.554 -0.058 0.000 3.037 149 T HA -0.029 4.320 4.350 -0.001 0.000 0.251 149 T C 0.241 174.927 174.700 -0.023 0.000 1.079 149 T CA -0.031 62.042 62.100 -0.045 0.000 1.067 149 T CB 0.191 69.016 68.868 -0.073 0.000 0.948 149 T HN 0.445 nan 8.240 nan 0.000 0.496 150 D N 2.068 122.463 120.400 -0.008 0.000 2.481 150 D HA 0.313 4.952 4.640 -0.001 0.000 0.246 150 D C -1.828 174.524 176.300 0.087 0.000 1.109 150 D CA -2.625 51.396 54.000 0.035 0.000 0.845 150 D CB 2.438 43.264 40.800 0.044 0.000 1.160 150 D HN -0.097 nan 8.370 nan 0.000 0.534 151 P HA -0.078 nan 4.420 nan 0.000 0.222 151 P C 0.346 177.703 177.300 0.094 0.000 1.147 151 P CA 0.732 63.878 63.100 0.076 0.000 0.790 151 P CB 0.620 32.351 31.700 0.051 0.000 0.780 152 D N -1.242 119.216 120.400 0.097 0.000 2.349 152 D HA 0.010 4.650 4.640 -0.001 0.000 0.215 152 D C 0.608 176.983 176.300 0.125 0.000 1.016 152 D CA -0.086 53.969 54.000 0.092 0.000 0.870 152 D CB -0.335 40.502 40.800 0.061 0.000 0.917 152 D HN 0.148 nan 8.370 nan 0.000 0.524 153 F N 1.860 121.814 119.950 0.007 0.000 2.563 153 F HA 0.012 4.539 4.527 -0.001 0.000 0.363 153 F C 0.122 175.925 175.800 0.007 0.000 1.123 153 F CA -0.223 57.775 58.000 -0.003 0.000 1.307 153 F CB 0.660 39.655 39.000 -0.009 0.000 1.115 153 F HN -0.377 nan 8.300 nan 0.000 0.592 154 V N 7.357 126.879 119.914 -0.652 0.000 2.394 154 V HA 0.263 4.382 4.120 -0.001 0.000 0.282 154 V C 0.012 175.851 176.094 -0.425 0.000 1.031 154 V CA -0.794 61.266 62.300 -0.400 0.000 0.881 154 V CB 1.290 32.923 31.823 -0.316 0.000 0.982 154 V HN 0.417 nan 8.190 nan 0.000 0.451 155 I N 5.907 126.404 120.570 -0.121 0.000 2.330 155 I HA 0.393 4.562 4.170 -0.001 0.000 0.286 155 I C -0.054 176.067 176.117 0.007 0.000 1.025 155 I CA -0.072 61.213 61.300 -0.024 0.000 1.197 155 I CB 1.205 39.245 38.000 0.067 0.000 1.358 155 I HN 0.649 nan 8.210 nan 0.000 0.467 156 M N 5.956 125.569 119.600 0.022 0.000 2.238 156 M HA 0.684 5.164 4.480 -0.001 0.000 0.350 156 M C -0.597 175.774 176.300 0.119 0.000 1.138 156 M CA -0.403 54.950 55.300 0.087 0.000 1.040 156 M CB 1.666 34.341 32.600 0.124 0.000 1.639 156 M HN 0.623 nan 8.290 nan 0.000 0.451 157 A N 5.223 128.110 122.820 0.113 0.000 2.305 157 A HA 0.657 4.976 4.320 -0.001 0.000 0.322 157 A C -0.765 176.876 177.584 0.095 0.000 1.187 157 A CA -0.777 51.309 52.037 0.081 0.000 0.825 157 A CB 0.772 19.828 19.000 0.093 0.000 1.164 157 A HN 0.966 nan 8.150 nan 0.000 0.498 158 R N 1.339 121.830 120.500 -0.015 0.000 2.494 158 R HA 0.597 4.936 4.340 -0.001 0.000 0.305 158 R C -0.993 175.237 176.300 -0.117 0.000 0.959 158 R CA -0.088 55.893 56.100 -0.197 0.000 0.864 158 R CB 1.570 31.502 30.300 -0.613 0.000 1.159 158 R HN 0.641 nan 8.270 nan 0.000 0.446 159 T N 1.445 115.942 114.554 -0.095 0.000 2.807 159 T HA 0.249 4.598 4.350 -0.001 0.000 0.279 159 T C -0.378 174.255 174.700 -0.111 0.000 0.993 159 T CA -0.629 61.478 62.100 0.013 0.000 0.970 159 T CB 1.200 70.137 68.868 0.115 0.000 0.950 159 T HN 0.672 nan 8.240 nan 0.000 0.441 160 D N 3.442 123.796 120.400 -0.077 0.000 2.424 160 D HA 0.239 4.878 4.640 -0.001 0.000 0.220 160 D C 1.532 177.805 176.300 -0.045 0.000 1.150 160 D CA -0.002 53.940 54.000 -0.098 0.000 0.831 160 D CB 0.709 41.448 40.800 -0.102 0.000 0.981 160 D HN 0.656 nan 8.370 nan 0.000 0.500 161 A N 0.579 123.396 122.820 -0.005 0.000 2.119 161 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 161 A C 2.037 179.629 177.584 0.014 0.000 1.153 161 A CA 0.396 52.441 52.037 0.013 0.000 0.692 161 A CB -0.157 18.862 19.000 0.031 0.000 0.799 161 A HN 0.233 nan 8.150 nan 0.000 0.458 162 L N 0.012 121.247 121.223 0.020 0.000 1.989 162 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 162 L C 2.594 179.464 176.870 -0.000 0.000 1.071 162 L CA 2.437 57.294 54.840 0.028 0.000 0.749 162 L CB -0.706 41.375 42.059 0.036 0.000 0.890 162 L HN 0.314 nan 8.230 nan 0.000 0.431 163 A N -1.729 121.079 122.820 -0.021 0.000 2.015 163 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 163 A C 2.096 179.672 177.584 -0.014 0.000 1.163 163 A CA 1.704 53.728 52.037 -0.022 0.000 0.646 163 A CB -0.669 18.309 19.000 -0.037 0.000 0.806 163 A HN 0.359 nan 8.150 nan 0.000 0.448 164 V N -0.806 119.101 119.914 -0.012 0.000 2.492 164 V HA -0.037 4.082 4.120 -0.001 0.000 0.241 164 V C 1.825 177.916 176.094 -0.005 0.000 1.041 164 V CA 1.673 63.968 62.300 -0.008 0.000 1.057 164 V CB -0.434 31.385 31.823 -0.007 0.000 0.711 164 V HN 0.601 nan 8.190 nan 0.000 0.468 165 E N -0.346 119.853 120.200 -0.003 0.000 2.539 165 E HA 0.447 4.796 4.350 -0.001 0.000 0.215 165 E C 0.853 177.448 176.600 -0.008 0.000 0.965 165 E CA 0.527 56.924 56.400 -0.005 0.000 1.019 165 E CB 1.191 30.889 29.700 -0.004 0.000 1.059 165 E HN 0.558 nan 8.360 nan 0.000 0.496 166 G N 1.202 109.999 108.800 -0.005 0.000 2.712 166 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.683 166 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.683 166 G C 0.114 175.009 174.900 -0.009 0.000 1.320 166 G CA -0.323 44.772 45.100 -0.009 0.000 0.847 166 G HN 0.076 nan 8.290 nan 0.000 0.553 167 L N 0.131 121.339 121.223 -0.025 0.000 1.994 167 L HA 0.053 4.393 4.340 -0.001 0.000 0.208 167 L C 2.552 179.351 176.870 -0.118 0.000 1.071 167 L CA 3.127 57.932 54.840 -0.058 0.000 0.745 167 L CB -0.676 41.332 42.059 -0.086 0.000 0.892 167 L HN 0.672 nan 8.230 nan 0.000 0.431 168 D N -0.212 120.124 120.400 -0.106 0.000 2.123 168 D HA -0.189 4.450 4.640 -0.001 0.000 0.196 168 D C 2.155 178.395 176.300 -0.100 0.000 0.992 168 D CA 1.592 55.521 54.000 -0.118 0.000 0.833 168 D CB -0.267 40.481 40.800 -0.086 0.000 0.954 168 D HN 0.510 nan 8.370 nan 0.000 0.455 169 A N 1.054 123.835 122.820 -0.065 0.000 1.898 169 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 169 A C 2.332 179.886 177.584 -0.050 0.000 1.181 169 A CA 2.107 54.113 52.037 -0.051 0.000 0.620 169 A CB -0.643 18.339 19.000 -0.030 0.000 0.819 169 A HN 0.238 nan 8.150 nan 0.000 0.442 170 A N -0.011 122.801 122.820 -0.013 0.000 1.902 170 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 170 A C 2.106 179.739 177.584 0.082 0.000 1.181 170 A CA 1.520 53.602 52.037 0.074 0.000 0.623 170 A CB -0.577 18.560 19.000 0.229 0.000 0.818 170 A HN 0.499 nan 8.150 nan 0.000 0.443 171 I N -0.718 119.789 120.570 -0.106 0.000 2.315 171 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 171 I C 2.549 178.588 176.117 -0.130 0.000 1.117 171 I CA 1.640 62.807 61.300 -0.222 0.000 1.404 171 I CB -0.338 37.391 38.000 -0.452 0.000 1.071 171 I HN 0.550 nan 8.210 nan 0.000 0.419 172 E N 1.484 121.606 120.200 -0.130 0.000 2.051 172 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 172 E C 2.367 178.860 176.600 -0.178 0.000 0.991 172 E CA 1.261 57.590 56.400 -0.119 0.000 0.799 172 E CB 0.063 29.708 29.700 -0.092 0.000 0.748 172 E HN 0.358 nan 8.360 nan 0.000 0.449 173 R N 0.023 120.371 120.500 -0.254 0.000 2.081 173 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 173 R C 2.465 178.202 176.300 -0.939 0.000 1.131 173 R CA 1.261 57.014 56.100 -0.578 0.000 0.960 173 R CB -0.367 29.599 30.300 -0.556 0.000 0.856 173 R HN 0.210 nan 8.270 nan 0.000 0.436 174 A N 0.990 123.517 122.820 -0.487 0.000 1.908 174 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 174 A C 2.030 179.559 177.584 -0.091 0.000 1.181 174 A CA 1.451 53.355 52.037 -0.221 0.000 0.627 174 A CB -0.439 18.660 19.000 0.165 0.000 0.818 174 A HN 0.371 nan 8.150 nan 0.000 0.445 175 Q N -0.902 118.849 119.800 -0.082 0.000 2.119 175 Q HA -0.056 4.283 4.340 -0.001 0.000 0.201 175 Q C 2.409 178.408 176.000 -0.000 0.000 0.972 175 Q CA 1.248 57.039 55.803 -0.020 0.000 0.847 175 Q CB -0.346 28.373 28.738 -0.031 0.000 0.903 175 Q HN 0.698 nan 8.270 nan 0.000 0.433 176 A N 0.166 122.959 122.820 -0.045 0.000 1.930 176 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 176 A C 1.618 179.328 177.584 0.210 0.000 1.175 176 A CA 1.041 53.110 52.037 0.052 0.000 0.627 176 A CB -0.566 18.457 19.000 0.039 0.000 0.815 176 A HN 0.326 nan 8.150 nan 0.000 0.443 177 Y N -0.284 120.038 120.300 0.038 0.000 2.200 177 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 177 Y C 2.652 178.577 175.900 0.041 0.000 1.137 177 Y CA 0.613 58.735 58.100 0.037 0.000 1.163 177 Y CB -1.201 37.283 38.460 0.039 0.000 0.988 177 Y HN 0.108 nan 8.280 nan 0.000 0.518 178 V N -0.112 119.927 119.914 0.209 0.000 2.453 178 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 178 V C 2.288 178.443 176.094 0.101 0.000 1.048 178 V CA 1.833 64.214 62.300 0.134 0.000 1.049 178 V CB -0.429 31.459 31.823 0.109 0.000 0.672 178 V HN 0.165 nan 8.190 nan 0.000 0.457 179 E N 0.827 121.084 120.200 0.095 0.000 2.204 179 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 179 E C 2.023 178.667 176.600 0.073 0.000 0.990 179 E CA 1.264 57.706 56.400 0.071 0.000 0.821 179 E CB -0.352 29.384 29.700 0.059 0.000 0.750 179 E HN 0.553 nan 8.360 nan 0.000 0.477 180 A N -1.198 121.678 122.820 0.093 0.000 2.235 180 A HA 0.340 4.660 4.320 -0.001 0.000 0.208 180 A C 1.680 179.302 177.584 0.062 0.000 1.172 180 A CA 1.076 53.158 52.037 0.075 0.000 0.786 180 A CB -0.268 18.781 19.000 0.081 0.000 0.804 180 A HN 0.387 nan 8.150 nan 0.000 0.479 181 G N -2.425 106.416 108.800 0.070 0.000 2.205 181 G HA2 0.189 4.149 3.960 -0.001 0.000 0.180 181 G HA3 0.189 4.149 3.960 -0.001 0.000 0.180 181 G C 0.412 175.353 174.900 0.068 0.000 1.004 181 G CA -0.035 45.102 45.100 0.062 0.000 0.670 181 G HN 1.471 nan 8.290 nan 0.000 0.496 182 A N 0.474 123.343 122.820 0.082 0.000 2.546 182 A HA 0.540 4.860 4.320 -0.001 0.000 0.243 182 A C 1.094 178.727 177.584 0.082 0.000 1.063 182 A CA 1.297 53.385 52.037 0.086 0.000 0.757 182 A CB 0.151 19.225 19.000 0.123 0.000 0.991 182 A HN 0.508 nan 8.150 nan 0.000 0.503 183 E N 1.472 121.714 120.200 0.069 0.000 2.276 183 E HA 0.116 4.465 4.350 -0.001 0.000 0.193 183 E C 0.038 176.681 176.600 0.072 0.000 0.983 183 E CA 0.657 57.095 56.400 0.064 0.000 0.861 183 E CB 0.152 29.882 29.700 0.050 0.000 0.817 183 E HN 0.809 nan 8.360 nan 0.000 0.485 184 M N 0.503 120.151 119.600 0.080 0.000 2.618 184 M HA 0.407 4.886 4.480 -0.001 0.000 0.281 184 M C -1.627 174.737 176.300 0.105 0.000 1.267 184 M CA -1.003 54.350 55.300 0.088 0.000 0.845 184 M CB 2.714 35.370 32.600 0.094 0.000 1.732 184 M HN -0.093 nan 8.290 nan 0.000 0.461 185 L N 1.366 122.651 121.223 0.103 0.000 2.386 185 L HA 0.675 5.014 4.340 -0.001 0.000 0.271 185 L C -1.846 175.099 176.870 0.126 0.000 0.993 185 L CA -0.278 54.634 54.840 0.120 0.000 0.819 185 L CB 1.806 43.934 42.059 0.115 0.000 1.294 185 L HN 0.598 nan 8.230 nan 0.000 0.414 186 F N 7.336 127.238 119.950 -0.080 0.000 2.443 186 F HA 0.597 5.123 4.527 -0.001 0.000 0.369 186 F C -2.516 173.165 175.800 -0.198 0.000 1.090 186 F CA -3.166 54.746 58.000 -0.145 0.000 1.129 186 F CB 0.751 39.629 39.000 -0.204 0.000 1.367 186 F HN 0.288 nan 8.300 nan 0.000 0.465 187 P HA 0.138 nan 4.420 nan 0.000 0.286 187 P C -0.497 176.820 177.300 0.028 0.000 1.321 187 P CA -0.030 62.884 63.100 -0.309 0.000 0.790 187 P CB 1.293 32.307 31.700 -1.143 0.000 0.897 188 E N 4.220 124.378 120.200 -0.071 0.000 2.366 188 E HA 0.391 4.740 4.350 -0.001 0.000 0.266 188 E C 0.392 176.958 176.600 -0.057 0.000 1.051 188 E CA -0.260 56.142 56.400 0.002 0.000 0.884 188 E CB 0.112 29.635 29.700 -0.294 0.000 1.006 188 E HN 0.526 nan 8.360 nan 0.000 0.417 189 A N 4.201 126.989 122.820 -0.054 0.000 2.640 189 A HA -0.179 4.141 4.320 -0.001 0.000 0.300 189 A C 0.143 177.691 177.584 -0.060 0.000 1.499 189 A CA 0.481 52.382 52.037 -0.228 0.000 0.759 189 A CB -1.911 16.749 19.000 -0.566 0.000 1.048 189 A HN 0.434 nan 8.150 nan 0.000 0.450 190 I N 0.944 121.508 120.570 -0.009 0.000 2.648 190 I HA 0.069 4.238 4.170 -0.001 0.000 0.284 190 I C 1.926 178.049 176.117 0.010 0.000 1.153 190 I CA 1.319 62.547 61.300 -0.120 0.000 1.426 190 I CB 0.824 38.470 38.000 -0.589 0.000 1.381 190 I HN 0.702 nan 8.210 nan 0.000 0.571 191 T N 2.211 116.774 114.554 0.016 0.000 3.015 191 T HA 0.236 4.585 4.350 -0.001 0.000 0.250 191 T C 0.473 175.269 174.700 0.159 0.000 1.057 191 T CA -0.056 62.095 62.100 0.085 0.000 1.066 191 T CB 0.238 69.136 68.868 0.050 0.000 0.959 191 T HN 0.583 nan 8.240 nan 0.000 0.488 192 E N 0.313 120.577 120.200 0.107 0.000 2.248 192 E HA 0.466 4.816 4.350 -0.001 0.000 0.267 192 E C 0.336 176.945 176.600 0.014 0.000 0.877 192 E CA -0.576 55.907 56.400 0.140 0.000 0.759 192 E CB 2.573 32.305 29.700 0.053 0.000 1.182 192 E HN -0.054 nan 8.360 nan 0.000 0.418 193 L N 1.736 122.929 121.223 -0.051 0.000 2.021 193 L HA -0.299 4.041 4.340 -0.001 0.000 0.215 193 L C 2.234 179.029 176.870 -0.124 0.000 1.074 193 L CA 1.992 56.621 54.840 -0.351 0.000 0.760 193 L CB -0.311 41.472 42.059 -0.459 0.000 0.889 193 L HN 0.792 nan 8.230 nan 0.000 0.433 194 A N -0.576 122.197 122.820 -0.079 0.000 1.986 194 A HA -0.293 4.027 4.320 -0.001 0.000 0.220 194 A C 2.178 179.735 177.584 -0.046 0.000 1.171 194 A CA 2.056 54.059 52.037 -0.057 0.000 0.640 194 A CB -0.494 18.478 19.000 -0.047 0.000 0.811 194 A HN 0.484 nan 8.150 nan 0.000 0.451 195 M N -2.128 117.431 119.600 -0.069 0.000 2.149 195 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 195 M C 2.050 178.406 176.300 0.092 0.000 1.064 195 M CA 1.563 56.836 55.300 -0.044 0.000 1.102 195 M CB -0.539 32.021 32.600 -0.066 0.000 1.369 195 M HN 0.536 nan 8.290 nan 0.000 0.408 196 Y N -0.046 120.322 120.300 0.114 0.000 2.165 196 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 196 Y C 2.629 178.592 175.900 0.105 0.000 1.155 196 Y CA 1.574 59.752 58.100 0.130 0.000 1.164 196 Y CB -0.691 37.761 38.460 -0.013 0.000 0.978 196 Y HN 0.160 nan 8.280 nan 0.000 0.513 197 R N 0.851 121.440 120.500 0.148 0.000 2.096 197 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 197 R C 1.908 178.218 176.300 0.017 0.000 1.127 197 R CA 1.682 57.795 56.100 0.021 0.000 0.968 197 R CB -0.532 29.708 30.300 -0.101 0.000 0.861 197 R HN 0.447 nan 8.270 nan 0.000 0.440 198 Q N -1.225 118.568 119.800 -0.013 0.000 2.079 198 Q HA -0.125 4.215 4.340 -0.001 0.000 0.200 198 Q C 1.898 177.831 176.000 -0.112 0.000 0.974 198 Q CA 1.646 57.384 55.803 -0.109 0.000 0.840 198 Q CB -0.181 28.428 28.738 -0.215 0.000 0.898 198 Q HN 0.304 nan 8.270 nan 0.000 0.430 199 F N 0.606 120.564 119.950 0.013 0.000 2.113 199 F HA -0.161 4.365 4.527 -0.001 0.000 0.297 199 F C 2.437 178.266 175.800 0.048 0.000 1.103 199 F CA 1.125 59.144 58.000 0.032 0.000 1.248 199 F CB -0.610 38.431 39.000 0.068 0.000 0.999 199 F HN 0.052 nan 8.300 nan 0.000 0.475 200 A N -0.138 122.835 122.820 0.256 0.000 1.908 200 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 200 A C 1.940 179.603 177.584 0.131 0.000 1.181 200 A CA 2.159 54.307 52.037 0.184 0.000 0.627 200 A CB -0.815 18.304 19.000 0.198 0.000 0.818 200 A HN 0.301 nan 8.150 nan 0.000 0.445 201 D N -0.266 120.187 120.400 0.087 0.000 2.224 201 D HA 0.049 4.688 4.640 -0.001 0.000 0.205 201 D C 2.097 178.415 176.300 0.029 0.000 0.965 201 D CA 1.271 55.302 54.000 0.051 0.000 0.852 201 D CB -0.230 40.575 40.800 0.009 0.000 0.947 201 D HN 0.454 nan 8.370 nan 0.000 0.494 202 A N 0.509 123.339 122.820 0.017 0.000 1.970 202 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 202 A C 2.265 179.869 177.584 0.034 0.000 1.170 202 A CA 1.363 53.399 52.037 -0.002 0.000 0.645 202 A CB -0.137 18.826 19.000 -0.062 0.000 0.816 202 A HN 0.222 nan 8.150 nan 0.000 0.447 203 V N -5.362 114.598 119.914 0.076 0.000 3.523 203 V HA 0.131 4.250 4.120 -0.001 0.000 0.255 203 V C 0.641 176.778 176.094 0.072 0.000 1.226 203 V CA 0.606 62.955 62.300 0.082 0.000 1.092 203 V CB -0.257 31.637 31.823 0.119 0.000 0.817 203 V HN 0.418 nan 8.190 nan 0.000 0.458 204 Q N 0.640 120.485 119.800 0.074 0.000 2.481 204 Q HA -0.164 4.175 4.340 -0.001 0.000 0.272 204 Q C 0.002 176.035 176.000 0.055 0.000 1.157 204 Q CA 1.230 57.069 55.803 0.060 0.000 0.935 204 Q CB -2.312 26.453 28.738 0.045 0.000 1.338 204 Q HN 1.214 nan 8.270 nan 0.000 0.494 205 V N -4.623 115.331 119.914 0.067 0.000 3.074 205 V HA 0.820 4.940 4.120 -0.001 0.000 0.314 205 V C -2.466 173.663 176.094 0.059 0.000 1.117 205 V CA -2.666 59.670 62.300 0.061 0.000 1.014 205 V CB 1.918 33.784 31.823 0.072 0.000 1.057 205 V HN -0.153 nan 8.190 nan 0.000 0.438 206 P HA 0.320 nan 4.420 nan 0.000 0.264 206 P C -0.334 176.988 177.300 0.036 0.000 1.193 206 P CA 0.215 63.332 63.100 0.030 0.000 0.763 206 P CB 0.134 31.847 31.700 0.023 0.000 0.810 207 I N 1.080 121.661 120.570 0.018 0.000 2.460 207 I HA 0.592 4.761 4.170 -0.001 0.000 0.298 207 I C -0.830 175.234 176.117 -0.088 0.000 0.989 207 I CA -1.231 60.073 61.300 0.006 0.000 1.173 207 I CB 1.781 39.819 38.000 0.063 0.000 1.338 207 I HN 0.174 nan 8.210 nan 0.000 0.456 208 L N 6.022 127.162 121.223 -0.137 0.000 2.317 208 L HA 0.849 5.188 4.340 -0.001 0.000 0.281 208 L C -0.294 176.333 176.870 -0.404 0.000 1.024 208 L CA -0.381 54.278 54.840 -0.302 0.000 0.810 208 L CB 1.435 43.260 42.059 -0.389 0.000 1.240 208 L HN 0.908 nan 8.230 nan 0.000 0.427 209 A N 3.414 125.941 122.820 -0.489 0.000 2.288 209 A HA 0.394 4.714 4.320 -0.001 0.000 0.320 209 A C -0.676 176.654 177.584 -0.422 0.000 1.217 209 A CA -0.631 51.120 52.037 -0.476 0.000 0.840 209 A CB 0.604 19.125 19.000 -0.798 0.000 1.179 209 A HN 0.725 nan 8.150 nan 0.000 0.504 210 N N 3.133 121.674 118.700 -0.265 0.000 2.602 210 N HA 0.153 4.892 4.740 -0.001 0.000 0.238 210 N C -0.457 175.009 175.510 -0.073 0.000 1.084 210 N CA -0.528 52.377 53.050 -0.241 0.000 0.952 210 N CB 0.081 38.576 38.487 0.013 0.000 1.244 210 N HN 0.414 nan 8.380 nan 0.000 0.512 211 I N 2.395 122.835 120.570 -0.216 0.000 2.212 211 I HA 0.076 4.245 4.170 -0.001 0.000 0.285 211 I C 1.077 177.147 176.117 -0.079 0.000 1.116 211 I CA -0.070 61.161 61.300 -0.116 0.000 1.644 211 I CB -1.496 36.421 38.000 -0.138 0.000 1.485 211 I HN 0.341 nan 8.210 nan 0.000 0.728 212 T N 2.514 117.007 114.554 -0.102 0.000 2.922 212 T HA 0.337 4.687 4.350 -0.001 0.000 0.285 212 T C 0.333 174.918 174.700 -0.191 0.000 1.005 212 T CA -0.298 61.734 62.100 -0.113 0.000 1.061 212 T CB 1.219 70.004 68.868 -0.138 0.000 1.007 212 T HN 0.375 nan 8.240 nan 0.000 0.502 213 E N 1.808 121.888 120.200 -0.200 0.000 2.349 213 E HA 0.405 4.754 4.350 -0.001 0.000 0.262 213 E C -0.014 176.402 176.600 -0.307 0.000 1.088 213 E CA -0.308 55.826 56.400 -0.444 0.000 0.899 213 E CB -0.016 29.213 29.700 -0.786 0.000 1.044 213 E HN 0.628 nan 8.360 nan 0.000 0.420 214 F N -0.905 119.019 119.950 -0.043 0.000 3.091 214 F HA -0.192 4.335 4.527 -0.001 0.000 0.288 214 F C 0.730 176.513 175.800 -0.028 0.000 0.907 214 F CA 1.004 58.990 58.000 -0.025 0.000 1.028 214 F CB -1.841 37.155 39.000 -0.006 0.000 1.022 214 F HN 0.482 nan 8.300 nan 0.000 0.665 215 G N -0.882 107.934 108.800 0.027 0.000 3.212 215 G HA2 0.706 4.666 3.960 -0.001 0.000 0.188 215 G HA3 0.706 4.666 3.960 -0.001 0.000 0.188 215 G C 0.625 175.664 174.900 0.232 0.000 1.254 215 G CA -0.178 44.969 45.100 0.079 0.000 0.957 215 G HN 0.453 nan 8.290 nan 0.000 0.596 216 A N -1.113 122.023 122.820 0.527 0.000 2.178 216 A HA 0.403 4.723 4.320 -0.001 0.000 0.211 216 A C 1.051 178.737 177.584 0.169 0.000 1.157 216 A CA 0.907 53.092 52.037 0.247 0.000 0.780 216 A CB -0.196 18.884 19.000 0.134 0.000 0.828 216 A HN 0.421 nan 8.150 nan 0.000 0.476 217 T N 2.495 117.175 114.554 0.209 0.000 2.767 217 T HA 0.486 4.836 4.350 -0.001 0.000 0.284 217 T C -2.637 171.975 174.700 -0.147 0.000 0.973 217 T CA -1.007 61.150 62.100 0.095 0.000 0.996 217 T CB 1.442 70.456 68.868 0.243 0.000 0.927 217 T HN 0.055 nan 8.240 nan 0.000 0.456 218 P HA 0.137 nan 4.420 nan 0.000 0.269 218 P C -0.320 176.558 177.300 -0.704 0.000 1.217 218 P CA -0.418 62.303 63.100 -0.631 0.000 0.783 218 P CB 0.441 31.562 31.700 -0.965 0.000 0.898 219 L N 2.034 123.002 121.223 -0.424 0.000 2.384 219 L HA 0.195 4.534 4.340 -0.001 0.000 0.258 219 L C -0.008 176.773 176.870 -0.149 0.000 1.266 219 L CA -0.378 54.326 54.840 -0.228 0.000 1.162 219 L CB -1.156 40.825 42.059 -0.130 0.000 1.375 219 L HN 0.245 nan 8.230 nan 0.000 0.420 220 F N 0.577 120.561 119.950 0.057 0.000 2.518 220 F HA 0.105 4.631 4.527 -0.001 0.000 0.359 220 F C 1.563 177.395 175.800 0.054 0.000 1.118 220 F CA -0.578 57.455 58.000 0.055 0.000 1.287 220 F CB 0.452 39.491 39.000 0.064 0.000 1.132 220 F HN 0.320 nan 8.300 nan 0.000 0.587 221 T N -2.317 112.389 114.554 0.253 0.000 2.816 221 T HA 0.204 4.554 4.350 -0.001 0.000 0.282 221 T C 1.313 176.093 174.700 0.133 0.000 0.993 221 T CA -0.042 62.152 62.100 0.156 0.000 0.994 221 T CB 0.978 69.909 68.868 0.106 0.000 1.025 221 T HN 0.711 nan 8.240 nan 0.000 0.529 222 T N -1.577 113.041 114.554 0.106 0.000 2.867 222 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 222 T C 1.284 176.005 174.700 0.034 0.000 1.057 222 T CA 1.115 63.258 62.100 0.071 0.000 1.136 222 T CB -0.535 68.376 68.868 0.072 0.000 0.874 222 T HN 0.588 nan 8.240 nan 0.000 0.466 223 D N 1.644 122.067 120.400 0.038 0.000 2.117 223 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 223 D C 2.275 178.586 176.300 0.018 0.000 0.982 223 D CA 1.140 55.155 54.000 0.024 0.000 0.828 223 D CB -0.241 40.575 40.800 0.027 0.000 0.967 223 D HN 0.609 nan 8.370 nan 0.000 0.464 224 E N 0.277 120.497 120.200 0.033 0.000 2.077 224 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 224 E C 2.386 178.946 176.600 -0.067 0.000 0.989 224 E CA 0.461 56.863 56.400 0.003 0.000 0.800 224 E CB -0.075 29.664 29.700 0.065 0.000 0.746 224 E HN 0.253 nan 8.360 nan 0.000 0.452 225 L N 0.517 121.703 121.223 -0.063 0.000 2.046 225 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 225 L C 2.760 179.579 176.870 -0.085 0.000 1.077 225 L CA 1.103 55.861 54.840 -0.137 0.000 0.747 225 L CB -0.370 41.604 42.059 -0.142 0.000 0.896 225 L HN 0.076 nan 8.230 nan 0.000 0.432 226 R N 0.275 120.754 120.500 -0.035 0.000 2.096 226 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 226 R C 2.575 178.907 176.300 0.053 0.000 1.127 226 R CA 1.732 57.831 56.100 -0.002 0.000 0.968 226 R CB -0.169 30.129 30.300 -0.003 0.000 0.861 226 R HN 0.461 nan 8.270 nan 0.000 0.440 227 S N -0.428 115.288 115.700 0.027 0.000 2.419 227 S HA -0.055 4.415 4.470 -0.001 0.000 0.233 227 S C 1.719 176.328 174.600 0.014 0.000 1.016 227 S CA 0.936 59.159 58.200 0.037 0.000 0.974 227 S CB 0.073 63.272 63.200 -0.002 0.000 0.786 227 S HN 0.408 nan 8.310 nan 0.000 0.492 228 A N 0.119 122.930 122.820 -0.014 0.000 2.307 228 A HA 0.326 4.645 4.320 -0.001 0.000 0.218 228 A C 0.469 178.082 177.584 0.048 0.000 1.228 228 A CA -0.035 51.971 52.037 -0.051 0.000 0.857 228 A CB -0.952 18.022 19.000 -0.043 0.000 0.897 228 A HN 0.765 nan 8.150 nan 0.000 0.495 229 H N -1.918 117.131 119.070 -0.036 0.000 2.886 229 H HA -0.128 4.428 4.556 -0.001 0.000 0.294 229 H C -0.619 174.680 175.328 -0.049 0.000 1.246 229 H CA 0.024 56.054 56.048 -0.030 0.000 1.142 229 H CB -1.852 27.909 29.762 -0.002 0.000 1.358 229 H HN 0.251 nan 8.280 nan 0.000 0.406 230 V N 0.623 120.538 119.914 0.002 0.000 2.432 230 V HA 0.284 4.404 4.120 -0.001 0.000 0.275 230 V C 1.251 177.282 176.094 -0.104 0.000 1.043 230 V CA 0.879 63.109 62.300 -0.117 0.000 0.925 230 V CB 1.466 33.100 31.823 -0.314 0.000 0.985 230 V HN 0.546 nan 8.190 nan 0.000 0.466 231 A N 5.657 128.420 122.820 -0.095 0.000 1.975 231 A HA 0.311 4.630 4.320 -0.001 0.000 0.215 231 A C 0.829 178.346 177.584 -0.113 0.000 1.170 231 A CA 0.805 52.787 52.037 -0.091 0.000 0.656 231 A CB 0.043 19.002 19.000 -0.067 0.000 0.821 231 A HN 0.691 nan 8.150 nan 0.000 0.449 232 M N -0.942 118.571 119.600 -0.145 0.000 2.457 232 M HA 0.593 5.073 4.480 -0.001 0.000 0.300 232 M C -0.962 175.193 176.300 -0.243 0.000 1.141 232 M CA -0.323 54.883 55.300 -0.157 0.000 0.901 232 M CB 2.522 35.050 32.600 -0.121 0.000 1.687 232 M HN 0.087 nan 8.290 nan 0.000 0.449 233 A N 2.899 125.577 122.820 -0.236 0.000 2.291 233 A HA 0.796 5.115 4.320 -0.001 0.000 0.311 233 A C -1.501 175.713 177.584 -0.616 0.000 1.224 233 A CA -0.582 51.212 52.037 -0.404 0.000 0.821 233 A CB 0.775 19.622 19.000 -0.255 0.000 1.172 233 A HN 0.773 nan 8.150 nan 0.000 0.494 234 L N 2.613 123.389 121.223 -0.744 0.000 2.309 234 L HA 0.692 5.032 4.340 -0.001 0.000 0.282 234 L C -1.493 174.879 176.870 -0.831 0.000 1.036 234 L CA -0.217 54.203 54.840 -0.700 0.000 0.806 234 L CB 0.847 42.504 42.059 -0.671 0.000 1.220 234 L HN 0.584 nan 8.230 nan 0.000 0.429 235 Y N 6.229 126.450 120.300 -0.130 0.000 2.748 235 Y HA 0.366 4.915 4.550 -0.001 0.000 0.359 235 Y C -1.764 174.129 175.900 -0.012 0.000 1.030 235 Y CA -1.765 56.296 58.100 -0.065 0.000 1.169 235 Y CB 0.319 38.748 38.460 -0.053 0.000 1.127 235 Y HN 0.556 nan 8.280 nan 0.000 0.644 236 P HA -0.161 nan 4.420 nan 0.000 0.215 236 P C 0.656 178.113 177.300 0.262 0.000 1.153 236 P CA 1.666 64.908 63.100 0.237 0.000 0.853 236 P CB 0.840 32.680 31.700 0.233 0.000 0.788 237 L N -1.948 119.410 121.223 0.226 0.000 3.259 237 L HA 0.215 4.554 4.340 -0.001 0.000 0.292 237 L C 2.090 179.132 176.870 0.288 0.000 1.219 237 L CA 0.003 55.011 54.840 0.279 0.000 1.035 237 L CB -0.021 42.238 42.059 0.334 0.000 1.424 237 L HN -0.199 nan 8.230 nan 0.000 0.603 238 S N 1.438 117.258 115.700 0.200 0.000 2.378 238 S HA -0.315 4.155 4.470 -0.001 0.000 0.229 238 S C 2.214 176.893 174.600 0.133 0.000 1.052 238 S CA 2.068 60.350 58.200 0.137 0.000 1.084 238 S CB -0.203 63.049 63.200 0.087 0.000 0.950 238 S HN 0.556 nan 8.310 nan 0.000 0.440 239 A N 0.812 123.717 122.820 0.141 0.000 1.930 239 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 239 A C 1.904 179.626 177.584 0.229 0.000 1.175 239 A CA 1.360 53.473 52.037 0.127 0.000 0.627 239 A CB -0.834 18.218 19.000 0.086 0.000 0.815 239 A HN 0.461 nan 8.150 nan 0.000 0.443 240 F N 1.188 121.215 119.950 0.129 0.000 2.095 240 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 240 F C 2.358 178.223 175.800 0.109 0.000 1.104 240 F CA 1.926 60.004 58.000 0.131 0.000 1.232 240 F CB -0.332 38.738 39.000 0.117 0.000 0.987 240 F HN 0.147 nan 8.300 nan 0.000 0.475 241 R N 0.158 120.710 120.500 0.087 0.000 2.081 241 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 241 R C 2.430 178.705 176.300 -0.042 0.000 1.131 241 R CA 1.358 57.434 56.100 -0.039 0.000 0.960 241 R CB -1.012 29.366 30.300 0.130 0.000 0.856 241 R HN 0.402 nan 8.270 nan 0.000 0.436 242 A N 1.885 124.715 122.820 0.017 0.000 1.930 242 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 242 A C 2.240 179.818 177.584 -0.011 0.000 1.175 242 A CA 1.358 53.398 52.037 0.005 0.000 0.627 242 A CB -0.495 18.514 19.000 0.015 0.000 0.815 242 A HN 0.431 nan 8.150 nan 0.000 0.443 243 M N -0.442 119.164 119.600 0.011 0.000 2.159 243 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 243 M C 1.308 177.579 176.300 -0.048 0.000 1.063 243 M CA 2.314 57.633 55.300 0.032 0.000 1.110 243 M CB -0.597 32.108 32.600 0.176 0.000 1.374 243 M HN 0.230 nan 8.290 nan 0.000 0.411 244 N N 1.005 119.611 118.700 -0.156 0.000 2.142 244 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 244 N C 1.871 177.326 175.510 -0.092 0.000 1.023 244 N CA 1.627 54.571 53.050 -0.177 0.000 0.852 244 N CB -0.566 37.715 38.487 -0.344 0.000 0.998 244 N HN 0.455 nan 8.380 nan 0.000 0.424 245 R N 0.975 121.428 120.500 -0.078 0.000 2.081 245 R HA 0.035 4.374 4.340 -0.001 0.000 0.235 245 R C 1.964 178.254 176.300 -0.018 0.000 1.131 245 R CA 1.483 57.557 56.100 -0.042 0.000 0.960 245 R CB -0.457 29.818 30.300 -0.042 0.000 0.856 245 R HN 0.187 nan 8.270 nan 0.000 0.436 246 A N 0.245 123.050 122.820 -0.025 0.000 1.898 246 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 246 A C 2.359 179.921 177.584 -0.036 0.000 1.181 246 A CA 1.627 53.661 52.037 -0.006 0.000 0.620 246 A CB -0.969 18.024 19.000 -0.012 0.000 0.819 246 A HN 0.514 nan 8.150 nan 0.000 0.442 247 A N -0.366 122.395 122.820 -0.098 0.000 1.873 247 A HA -0.178 4.142 4.320 -0.001 0.000 0.215 247 A C 2.043 179.446 177.584 -0.303 0.000 1.186 247 A CA 1.770 53.651 52.037 -0.260 0.000 0.616 247 A CB -0.582 18.293 19.000 -0.208 0.000 0.823 247 A HN 0.660 nan 8.150 nan 0.000 0.442 248 E N -1.004 119.160 120.200 -0.060 0.000 2.085 248 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 248 E C 1.942 178.596 176.600 0.090 0.000 0.994 248 E CA 1.299 57.748 56.400 0.080 0.000 0.801 248 E CB -0.368 29.377 29.700 0.076 0.000 0.743 248 E HN 0.840 nan 8.360 nan 0.000 0.453 249 H N -0.223 118.820 119.070 -0.045 0.000 2.319 249 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 249 H C 2.156 177.461 175.328 -0.038 0.000 1.092 249 H CA 1.678 57.707 56.048 -0.031 0.000 1.302 249 H CB 0.173 29.911 29.762 -0.040 0.000 1.373 249 H HN 0.108 nan 8.280 nan 0.000 0.497 250 V N 0.823 120.649 119.914 -0.146 0.000 2.287 250 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 250 V C 2.302 178.329 176.094 -0.112 0.000 1.053 250 V CA 1.902 64.074 62.300 -0.212 0.000 1.027 250 V CB -0.875 30.800 31.823 -0.246 0.000 0.646 250 V HN 0.433 nan 8.190 nan 0.000 0.447 251 Y N 0.969 121.244 120.300 -0.043 0.000 2.128 251 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 251 Y C 2.598 178.470 175.900 -0.046 0.000 1.154 251 Y CA 1.257 59.336 58.100 -0.034 0.000 1.149 251 Y CB -1.033 37.418 38.460 -0.014 0.000 0.976 251 Y HN 0.318 nan 8.280 nan 0.000 0.505 252 N N -0.159 118.610 118.700 0.115 0.000 2.084 252 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 252 N C 2.087 177.586 175.510 -0.018 0.000 1.030 252 N CA 1.556 54.633 53.050 0.045 0.000 0.849 252 N CB -0.776 37.741 38.487 0.050 0.000 1.012 252 N HN 0.171 nan 8.380 nan 0.000 0.423 253 V N 2.016 121.863 119.914 -0.111 0.000 2.343 253 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 253 V C 2.474 178.527 176.094 -0.068 0.000 1.051 253 V CA 1.108 63.326 62.300 -0.136 0.000 1.036 253 V CB -0.505 31.148 31.823 -0.284 0.000 0.654 253 V HN 0.289 nan 8.190 nan 0.000 0.451 254 L N -0.385 120.812 121.223 -0.044 0.000 2.083 254 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 254 L C 2.755 179.628 176.870 0.005 0.000 1.083 254 L CA 1.658 56.493 54.840 -0.008 0.000 0.752 254 L CB -0.248 41.828 42.059 0.028 0.000 0.899 254 L HN 0.288 nan 8.230 nan 0.000 0.433 255 R N -0.089 120.420 120.500 0.015 0.000 2.090 255 R HA -0.135 4.204 4.340 -0.001 0.000 0.228 255 R C 2.195 178.496 176.300 0.000 0.000 1.110 255 R CA 1.520 57.626 56.100 0.010 0.000 0.973 255 R CB -0.196 30.112 30.300 0.013 0.000 0.869 255 R HN 0.445 nan 8.270 nan 0.000 0.440 256 Q N -0.458 119.340 119.800 -0.004 0.000 2.137 256 Q HA -0.029 4.311 4.340 -0.001 0.000 0.198 256 Q C 1.380 177.375 176.000 -0.008 0.000 0.960 256 Q CA 1.151 56.951 55.803 -0.005 0.000 0.847 256 Q CB 0.192 28.927 28.738 -0.005 0.000 0.915 256 Q HN 0.323 nan 8.270 nan 0.000 0.448 257 E N -0.677 119.515 120.200 -0.014 0.000 2.340 257 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 257 E C 1.069 177.663 176.600 -0.010 0.000 0.996 257 E CA 0.753 57.145 56.400 -0.013 0.000 0.869 257 E CB 0.709 30.396 29.700 -0.021 0.000 0.835 257 E HN 0.473 nan 8.360 nan 0.000 0.493 258 G N 1.766 110.561 108.800 -0.008 0.000 2.148 258 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 258 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 258 G C 0.356 175.253 174.900 -0.005 0.000 0.981 258 G CA 0.973 46.070 45.100 -0.005 0.000 0.670 258 G HN 0.420 nan 8.290 nan 0.000 0.528 259 T N -1.384 113.164 114.554 -0.010 0.000 2.893 259 T HA 0.486 4.836 4.350 -0.001 0.000 0.337 259 T C 0.464 175.152 174.700 -0.020 0.000 1.587 259 T CA 0.580 62.673 62.100 -0.011 0.000 1.066 259 T CB 1.349 70.210 68.868 -0.011 0.000 1.414 259 T HN 0.571 nan 8.240 nan 0.000 0.488 260 Q N 2.691 122.479 119.800 -0.021 0.000 2.280 260 Q HA 0.249 4.589 4.340 -0.001 0.000 0.201 260 Q C 1.141 177.121 176.000 -0.033 0.000 0.890 260 Q CA -0.077 55.705 55.803 -0.035 0.000 0.947 260 Q CB 0.035 28.754 28.738 -0.031 0.000 1.081 260 Q HN 0.712 nan 8.270 nan 0.000 0.502 261 K N 1.480 121.866 120.400 -0.024 0.000 2.059 261 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 261 K C 2.080 178.668 176.600 -0.019 0.000 1.050 261 K CA 2.188 58.463 56.287 -0.019 0.000 0.927 261 K CB -0.073 32.419 32.500 -0.014 0.000 0.714 261 K HN 0.445 nan 8.250 nan 0.000 0.447 262 S N 0.159 115.845 115.700 -0.023 0.000 2.515 262 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 262 S C 1.572 176.165 174.600 -0.012 0.000 0.987 262 S CA 0.882 59.073 58.200 -0.015 0.000 0.936 262 S CB -0.112 63.079 63.200 -0.015 0.000 0.766 262 S HN 0.183 nan 8.310 nan 0.000 0.528 263 V N -2.356 117.539 119.914 -0.031 0.000 3.276 263 V HA 0.434 4.553 4.120 -0.001 0.000 0.319 263 V C 1.524 177.611 176.094 -0.011 0.000 1.427 263 V CA -0.413 61.875 62.300 -0.020 0.000 1.102 263 V CB -0.699 31.072 31.823 -0.088 0.000 1.020 263 V HN 0.249 nan 8.190 nan 0.000 0.456 264 I N 3.449 124.010 120.570 -0.015 0.000 2.335 264 I HA -0.178 3.992 4.170 -0.001 0.000 0.251 264 I C 2.192 178.303 176.117 -0.009 0.000 1.129 264 I CA 2.260 63.550 61.300 -0.016 0.000 1.402 264 I CB -0.941 37.049 38.000 -0.017 0.000 1.069 264 I HN 0.588 nan 8.210 nan 0.000 0.424 265 D N -0.458 119.942 120.400 -0.000 0.000 2.371 265 D HA -0.134 4.506 4.640 -0.001 0.000 0.221 265 D C 1.669 177.973 176.300 0.007 0.000 0.986 265 D CA 1.027 55.028 54.000 0.002 0.000 0.899 265 D CB -0.747 40.056 40.800 0.005 0.000 0.902 265 D HN 0.390 nan 8.370 nan 0.000 0.530 266 T N -3.299 111.264 114.554 0.015 0.000 3.086 266 T HA 0.218 4.568 4.350 -0.001 0.000 0.250 266 T C 0.669 175.372 174.700 0.005 0.000 1.074 266 T CA -0.464 61.648 62.100 0.020 0.000 0.988 266 T CB -0.297 68.605 68.868 0.057 0.000 0.988 266 T HN 0.016 nan 8.240 nan 0.000 0.530 267 M N 2.170 121.767 119.600 -0.005 0.000 2.318 267 M HA 0.354 4.833 4.480 -0.001 0.000 0.347 267 M C 0.062 176.354 176.300 -0.014 0.000 1.175 267 M CA -0.713 54.579 55.300 -0.013 0.000 1.075 267 M CB 1.863 34.450 32.600 -0.022 0.000 1.614 267 M HN 0.157 nan 8.290 nan 0.000 0.456 268 Q N 2.448 122.242 119.800 -0.010 0.000 2.330 268 Q HA 0.105 4.445 4.340 -0.001 0.000 0.279 268 Q C -0.309 175.675 176.000 -0.026 0.000 1.024 268 Q CA -0.062 55.735 55.803 -0.010 0.000 0.900 268 Q CB 0.853 29.593 28.738 0.005 0.000 1.221 268 Q HN 0.797 nan 8.270 nan 0.000 0.396 269 T N 0.868 115.401 114.554 -0.035 0.000 2.788 269 T HA 0.143 4.493 4.350 -0.001 0.000 0.287 269 T C 0.955 175.588 174.700 -0.111 0.000 1.007 269 T CA -0.392 61.669 62.100 -0.065 0.000 1.005 269 T CB 1.129 69.962 68.868 -0.058 0.000 1.012 269 T HN 0.867 nan 8.240 nan 0.000 0.530 270 R N 0.615 121.002 120.500 -0.187 0.000 2.096 270 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 270 R C 2.006 178.022 176.300 -0.474 0.000 1.127 270 R CA 1.461 57.335 56.100 -0.377 0.000 0.968 270 R CB -0.363 29.654 30.300 -0.471 0.000 0.861 270 R HN 0.673 nan 8.270 nan 0.000 0.440 271 N N 0.906 119.448 118.700 -0.263 0.000 2.120 271 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 271 N C 1.453 176.979 175.510 0.027 0.000 1.024 271 N CA 1.557 54.556 53.050 -0.085 0.000 0.852 271 N CB -0.142 38.343 38.487 -0.002 0.000 1.003 271 N HN 0.453 nan 8.380 nan 0.000 0.424 272 E N 0.597 120.795 120.200 -0.003 0.000 2.077 272 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 272 E C 1.971 178.610 176.600 0.065 0.000 0.989 272 E CA 0.506 56.931 56.400 0.041 0.000 0.800 272 E CB -0.136 29.575 29.700 0.018 0.000 0.746 272 E HN 0.117 nan 8.360 nan 0.000 0.452 273 L N 0.557 121.798 121.223 0.031 0.000 2.012 273 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 273 L C 2.122 179.110 176.870 0.196 0.000 1.073 273 L CA 1.773 56.667 54.840 0.090 0.000 0.748 273 L CB -0.683 41.415 42.059 0.064 0.000 0.891 273 L HN 0.096 nan 8.230 nan 0.000 0.431 274 Y N 0.377 120.632 120.300 -0.075 0.000 2.165 274 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 274 Y C 2.744 178.623 175.900 -0.035 0.000 1.155 274 Y CA 1.344 59.346 58.100 -0.164 0.000 1.164 274 Y CB -0.821 37.346 38.460 -0.487 0.000 0.978 274 Y HN 0.314 nan 8.280 nan 0.000 0.513 275 E N -0.188 120.164 120.200 0.253 0.000 2.077 275 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 275 E C 2.392 179.093 176.600 0.169 0.000 0.989 275 E CA 1.434 57.981 56.400 0.245 0.000 0.800 275 E CB -0.533 29.301 29.700 0.223 0.000 0.746 275 E HN 0.519 nan 8.360 nan 0.000 0.452 276 S N 0.841 116.626 115.700 0.141 0.000 2.419 276 S HA -0.122 4.348 4.470 -0.001 0.000 0.233 276 S C 1.926 176.593 174.600 0.112 0.000 1.016 276 S CA 1.148 59.417 58.200 0.116 0.000 0.974 276 S CB -0.565 62.697 63.200 0.103 0.000 0.786 276 S HN 0.429 nan 8.310 nan 0.000 0.492 277 I N -2.691 117.946 120.570 0.113 0.000 3.974 277 I HA 0.397 4.566 4.170 -0.001 0.000 0.334 277 I C -0.447 175.734 176.117 0.108 0.000 1.437 277 I CA -0.590 60.763 61.300 0.088 0.000 1.113 277 I CB -0.464 37.565 38.000 0.048 0.000 1.063 277 I HN -0.067 nan 8.210 nan 0.000 0.400 278 N N 1.616 120.400 118.700 0.139 0.000 2.727 278 N HA -0.309 4.430 4.740 -0.001 0.000 0.249 278 N C 0.462 176.077 175.510 0.176 0.000 1.048 278 N CA 1.152 54.307 53.050 0.175 0.000 0.714 278 N CB -1.733 36.866 38.487 0.187 0.000 0.959 278 N HN 0.728 nan 8.380 nan 0.000 0.544 279 Y N 0.652 120.865 120.300 -0.144 0.000 2.030 279 Y HA -0.306 4.244 4.550 -0.001 0.000 0.274 279 Y C 2.001 177.761 175.900 -0.234 0.000 1.153 279 Y CA 2.241 60.113 58.100 -0.381 0.000 1.115 279 Y CB -0.638 37.257 38.460 -0.941 0.000 0.969 279 Y HN 0.346 nan 8.280 nan 0.000 0.488 280 Y N 0.088 120.574 120.300 0.310 0.000 2.384 280 Y HA -0.300 4.249 4.550 -0.001 0.000 0.289 280 Y C 2.751 178.700 175.900 0.081 0.000 1.152 280 Y CA 1.476 59.701 58.100 0.209 0.000 1.258 280 Y CB -0.735 37.850 38.460 0.209 0.000 0.979 280 Y HN 0.304 nan 8.280 nan 0.000 0.549 281 Q N -0.684 119.231 119.800 0.191 0.000 2.079 281 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 281 Q C 1.502 177.476 176.000 -0.044 0.000 0.974 281 Q CA 1.612 57.455 55.803 0.067 0.000 0.840 281 Q CB -0.188 28.575 28.738 0.042 0.000 0.898 281 Q HN 0.558 nan 8.270 nan 0.000 0.430 282 Y N 0.878 121.090 120.300 -0.146 0.000 2.114 282 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 282 Y C 2.404 178.186 175.900 -0.196 0.000 1.119 282 Y CA 1.703 59.684 58.100 -0.199 0.000 1.108 282 Y CB -0.562 37.709 38.460 -0.315 0.000 0.995 282 Y HN 0.322 nan 8.280 nan 0.000 0.491 283 E N 0.735 120.864 120.200 -0.118 0.000 2.164 283 E HA -0.355 3.995 4.350 -0.001 0.000 0.206 283 E C 1.354 177.953 176.600 -0.002 0.000 1.032 283 E CA 2.006 58.346 56.400 -0.100 0.000 0.832 283 E CB -0.655 29.001 29.700 -0.074 0.000 0.742 283 E HN 0.575 nan 8.360 nan 0.000 0.460 284 E N 1.003 121.220 120.200 0.029 0.000 2.301 284 E HA 0.055 4.404 4.350 -0.001 0.000 0.195 284 E C -0.594 176.005 176.600 -0.002 0.000 1.171 284 E CA -0.035 56.383 56.400 0.030 0.000 1.142 284 E CB 0.125 29.856 29.700 0.052 0.000 1.218 284 E HN 0.173 nan 8.360 nan 0.000 0.448 285 K N 0.000 120.389 120.400 -0.018 0.000 2.780 285 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 285 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 285 K CB 0.000 32.453 32.500 -0.077 0.000 1.064 285 K HN 0.000 nan 8.250 nan 0.000 0.543