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 3h6i_1_1 DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.295 177.300 -0.008 0.000 1.155 9 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 9 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 10 E N 0.674 120.875 120.200 0.001 0.000 2.051 10 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 10 E C 1.603 178.207 176.600 0.007 0.000 0.991 10 E CA 1.198 57.604 56.400 0.009 0.000 0.799 10 E CB 0.241 29.948 29.700 0.013 0.000 0.748 10 E HN 0.558 nan 8.360 nan 0.000 0.449 11 Q N 0.250 120.050 119.800 0.001 0.000 2.119 11 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 11 Q C 2.096 178.088 176.000 -0.012 0.000 0.972 11 Q CA 1.223 57.025 55.803 -0.001 0.000 0.847 11 Q CB -0.027 28.710 28.738 -0.002 0.000 0.903 11 Q HN 0.220 nan 8.270 nan 0.000 0.433 12 A N 0.639 123.445 122.820 -0.024 0.000 1.877 12 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 12 A C 1.963 179.504 177.584 -0.072 0.000 1.186 12 A CA 1.278 53.287 52.037 -0.047 0.000 0.620 12 A CB -0.504 18.465 19.000 -0.052 0.000 0.822 12 A HN 0.438 nan 8.150 nan 0.000 0.443 13 M N -0.391 119.173 119.600 -0.060 0.000 2.700 13 M HA -0.096 4.384 4.480 -0.000 0.000 0.249 13 M C 1.874 178.181 176.300 0.012 0.000 1.082 13 M CA 1.216 56.477 55.300 -0.065 0.000 1.077 13 M CB -0.125 32.469 32.600 -0.010 0.000 1.477 13 M HN 0.673 nan 8.290 nan 0.000 0.529 14 R N -1.216 119.292 120.500 0.013 0.000 2.191 14 R HA 0.109 4.449 4.340 -0.000 0.000 0.196 14 R C 1.371 177.688 176.300 0.029 0.000 0.991 14 R CA 0.272 56.400 56.100 0.046 0.000 1.075 14 R CB -0.381 29.941 30.300 0.037 0.000 1.040 14 R HN 0.285 nan 8.270 nan 0.000 0.526 15 E N 1.413 121.612 120.200 -0.002 0.000 2.152 15 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 15 E C 1.927 178.514 176.600 -0.022 0.000 0.983 15 E CA 0.821 57.215 56.400 -0.011 0.000 0.818 15 E CB 0.006 29.695 29.700 -0.019 0.000 0.758 15 E HN 0.366 nan 8.360 nan 0.000 0.467 16 R N 0.625 121.093 120.500 -0.052 0.000 2.090 16 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 16 R C 2.507 178.828 176.300 0.034 0.000 1.110 16 R CA 0.919 56.968 56.100 -0.085 0.000 0.973 16 R CB -0.195 29.924 30.300 -0.303 0.000 0.869 16 R HN -0.040 nan 8.270 nan 0.000 0.440 17 S N 0.561 116.344 115.700 0.138 0.000 2.383 17 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 17 S C 1.730 176.308 174.600 -0.037 0.000 1.026 17 S CA 1.035 59.391 58.200 0.261 0.000 0.981 17 S CB 0.019 63.449 63.200 0.384 0.000 0.818 17 S HN 0.254 nan 8.310 nan 0.000 0.472 18 E N 1.127 121.324 120.200 -0.005 0.000 2.072 18 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 18 E C 2.152 178.707 176.600 -0.075 0.000 0.982 18 E CA 0.460 56.838 56.400 -0.036 0.000 0.803 18 E CB -0.577 29.121 29.700 -0.003 0.000 0.755 18 E HN 0.468 nan 8.360 nan 0.000 0.453 19 L N 0.661 121.850 121.223 -0.057 0.000 2.013 19 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 19 L C 2.287 179.104 176.870 -0.089 0.000 1.073 19 L CA 2.058 56.867 54.840 -0.051 0.000 0.753 19 L CB -0.271 41.772 42.059 -0.027 0.000 0.890 19 L HN 0.060 nan 8.230 nan 0.000 0.432 20 A N -0.113 122.604 122.820 -0.172 0.000 1.855 20 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 20 A C 2.463 179.855 177.584 -0.320 0.000 1.191 20 A CA 1.626 53.497 52.037 -0.277 0.000 0.613 20 A CB -0.750 17.929 19.000 -0.535 0.000 0.829 20 A HN 0.522 nan 8.150 nan 0.000 0.442 21 R N -0.022 120.223 120.500 -0.424 0.000 2.117 21 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 21 R C 2.027 178.279 176.300 -0.079 0.000 1.143 21 R CA 1.931 57.906 56.100 -0.208 0.000 0.968 21 R CB -0.224 30.008 30.300 -0.114 0.000 0.863 21 R HN 0.551 nan 8.270 nan 0.000 0.444 22 K N -1.172 119.185 120.400 -0.073 0.000 2.057 22 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 22 K C 2.019 178.608 176.600 -0.018 0.000 1.050 22 K CA 1.239 57.507 56.287 -0.031 0.000 0.935 22 K CB -0.197 32.287 32.500 -0.026 0.000 0.715 22 K HN 0.318 nan 8.250 nan 0.000 0.439 23 G N 1.151 109.936 108.800 -0.026 0.000 2.422 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 23 G C 1.468 176.379 174.900 0.019 0.000 1.140 23 G CA 0.526 45.625 45.100 -0.002 0.000 0.775 23 G HN 0.124 nan 8.290 nan 0.000 0.545 24 I N 1.193 121.771 120.570 0.014 0.000 2.286 24 I HA -0.044 4.125 4.170 -0.000 0.000 0.245 24 I C 3.196 179.335 176.117 0.037 0.000 1.104 24 I CA 0.836 62.161 61.300 0.041 0.000 1.397 24 I CB -0.120 37.911 38.000 0.052 0.000 1.072 24 I HN 0.202 nan 8.210 nan 0.000 0.417 25 A N 0.606 123.439 122.820 0.023 0.000 2.019 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 25 A C 2.423 180.021 177.584 0.023 0.000 1.164 25 A CA 1.420 53.470 52.037 0.023 0.000 0.644 25 A CB -0.590 18.419 19.000 0.016 0.000 0.805 25 A HN 0.339 nan 8.150 nan 0.000 0.449 26 R N -0.632 119.882 120.500 0.023 0.000 2.193 26 R HA 0.179 4.519 4.340 -0.000 0.000 0.213 26 R C 0.937 177.258 176.300 0.035 0.000 1.055 26 R CA 0.660 56.774 56.100 0.024 0.000 0.995 26 R CB -0.200 30.111 30.300 0.019 0.000 0.893 26 R HN 0.490 nan 8.270 nan 0.000 0.459 27 A N 1.292 124.141 122.820 0.047 0.000 2.271 27 A HA 0.294 4.614 4.320 -0.000 0.000 0.288 27 A C -0.407 177.212 177.584 0.057 0.000 1.094 27 A CA -0.582 51.495 52.037 0.066 0.000 0.828 27 A CB 0.509 19.570 19.000 0.101 0.000 1.091 27 A HN 0.068 nan 8.150 nan 0.000 0.493 28 K N 0.648 121.087 120.400 0.066 0.000 2.286 28 K HA 0.232 4.552 4.320 -0.000 0.000 0.256 28 K C 0.125 176.749 176.600 0.041 0.000 0.999 28 K CA 0.236 56.553 56.287 0.051 0.000 0.908 28 K CB 0.396 32.931 32.500 0.059 0.000 0.981 28 K HN 0.630 nan 8.250 nan 0.000 0.500 29 S N 0.243 115.961 115.700 0.029 0.000 2.617 29 S HA 0.495 4.965 4.470 -0.000 0.000 0.283 29 S C -0.332 174.277 174.600 0.015 0.000 1.189 29 S CA -0.897 57.314 58.200 0.019 0.000 1.036 29 S CB 1.387 64.597 63.200 0.016 0.000 1.014 29 S HN 0.284 nan 8.310 nan 0.000 0.522 30 V N 2.001 121.919 119.914 0.006 0.000 2.789 30 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 30 V C -0.750 175.366 176.094 0.036 0.000 1.073 30 V CA -0.703 61.605 62.300 0.014 0.000 0.921 30 V CB 1.975 33.780 31.823 -0.030 0.000 1.009 30 V HN 0.622 nan 8.190 nan 0.000 0.426 31 V N 2.324 122.277 119.914 0.065 0.000 2.638 31 V HA 0.884 5.004 4.120 -0.000 0.000 0.306 31 V C -0.156 176.008 176.094 0.117 0.000 1.052 31 V CA -0.331 62.013 62.300 0.073 0.000 0.885 31 V CB 2.021 33.862 31.823 0.029 0.000 0.999 31 V HN 1.121 nan 8.190 nan 0.000 0.424 32 A N 6.024 128.906 122.820 0.103 0.000 2.335 32 A HA 0.958 5.278 4.320 -0.000 0.000 0.304 32 A C -1.220 176.364 177.584 0.001 0.000 1.118 32 A CA -0.429 51.621 52.037 0.023 0.000 0.757 32 A CB 1.136 20.182 19.000 0.076 0.000 1.188 32 A HN 1.088 nan 8.150 nan 0.000 0.460 33 L N 0.015 121.218 121.223 -0.033 0.000 2.409 33 L HA 0.970 5.310 4.340 -0.000 0.000 0.262 33 L C -0.002 176.942 176.870 0.124 0.000 0.992 33 L CA -0.957 53.931 54.840 0.079 0.000 0.817 33 L CB 1.420 43.580 42.059 0.169 0.000 1.350 33 L HN 0.783 nan 8.230 nan 0.000 0.411 34 A N 1.583 124.522 122.820 0.199 0.000 2.409 34 A HA 0.639 4.959 4.320 -0.000 0.000 0.262 34 A C -0.692 177.122 177.584 0.383 0.000 1.113 34 A CA 0.055 52.233 52.037 0.236 0.000 0.790 34 A CB -0.273 18.851 19.000 0.206 0.000 1.046 34 A HN 1.037 nan 8.150 nan 0.000 0.496 35 Y N -0.632 119.720 120.300 0.087 0.000 2.857 35 Y HA 0.686 5.236 4.550 0.000 0.000 0.318 35 Y C 1.115 177.026 175.900 0.018 0.000 1.313 35 Y CA -0.349 57.776 58.100 0.042 0.000 1.117 35 Y CB 0.728 39.197 38.460 0.014 0.000 1.344 35 Y HN 0.608 nan 8.280 nan 0.000 0.525 36 A N 0.720 123.461 122.820 -0.131 0.000 1.858 36 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 36 A C 1.897 179.217 177.584 -0.440 0.000 1.190 36 A CA 1.860 53.774 52.037 -0.204 0.000 0.617 36 A CB -1.717 17.267 19.000 -0.027 0.000 0.827 36 A HN 1.176 nan 8.150 nan 0.000 0.443 37 G N -2.185 106.094 108.800 -0.868 0.000 3.088 37 G HA2 0.447 4.407 3.960 -0.000 0.000 0.212 37 G HA3 0.447 4.407 3.960 -0.000 0.000 0.212 37 G C 0.731 175.196 174.900 -0.724 0.000 1.173 37 G CA 0.798 45.504 45.100 -0.658 0.000 0.779 37 G HN 1.471 nan 8.290 nan 0.000 0.540 38 G N -1.379 106.865 108.800 -0.928 0.000 2.249 38 G HA2 0.136 4.096 3.960 -0.000 0.000 0.089 38 G HA3 0.136 4.096 3.960 -0.000 0.000 0.089 38 G C -1.250 173.517 174.900 -0.221 0.000 1.206 38 G CA -0.012 44.845 45.100 -0.406 0.000 1.190 38 G HN 0.611 nan 8.290 nan 0.000 0.454 39 V N 0.824 120.746 119.914 0.013 0.000 2.769 39 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 39 V C -0.714 175.405 176.094 0.042 0.000 1.061 39 V CA -0.572 61.732 62.300 0.006 0.000 0.931 39 V CB 1.700 33.385 31.823 -0.230 0.000 1.010 39 V HN 1.060 nan 8.190 nan 0.000 0.433 40 L N 3.647 124.814 121.223 -0.092 0.000 2.365 40 L HA 0.754 5.094 4.340 -0.000 0.000 0.273 40 L C -1.555 175.158 176.870 -0.262 0.000 1.000 40 L CA 0.090 54.841 54.840 -0.148 0.000 0.819 40 L CB 1.588 43.537 42.059 -0.182 0.000 1.284 40 L HN 0.462 nan 8.230 nan 0.000 0.418 41 F N 4.557 124.532 119.950 0.041 0.000 2.467 41 F HA 0.722 5.249 4.527 -0.000 0.000 0.336 41 F C -0.403 175.406 175.800 0.014 0.000 1.123 41 F CA -0.770 57.256 58.000 0.045 0.000 0.964 41 F CB 2.149 41.202 39.000 0.088 0.000 1.136 41 F HN 0.130 nan 8.300 nan 0.000 0.447 42 V N 2.722 122.757 119.914 0.202 0.000 2.623 42 V HA 0.876 4.996 4.120 -0.000 0.000 0.304 42 V C -0.643 175.505 176.094 0.089 0.000 1.054 42 V CA -0.825 61.538 62.300 0.105 0.000 0.882 42 V CB 1.530 33.380 31.823 0.044 0.000 1.002 42 V HN 0.918 nan 8.190 nan 0.000 0.424 43 A N 3.242 126.105 122.820 0.072 0.000 2.435 43 A HA 0.787 5.107 4.320 -0.000 0.000 0.304 43 A C -0.542 177.069 177.584 0.045 0.000 1.064 43 A CA -0.707 51.361 52.037 0.052 0.000 0.727 43 A CB 1.334 20.361 19.000 0.045 0.000 1.284 43 A HN 0.791 nan 8.150 nan 0.000 0.415 44 E N 1.455 121.678 120.200 0.038 0.000 2.104 44 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 44 E C -0.964 175.665 176.600 0.048 0.000 1.127 44 E CA -0.025 56.396 56.400 0.036 0.000 0.897 44 E CB 0.408 30.126 29.700 0.030 0.000 1.043 44 E HN 0.429 nan 8.360 nan 0.000 0.410 45 N N 4.252 122.980 118.700 0.046 0.000 2.571 45 N HA 0.150 4.890 4.740 -0.000 0.000 0.286 45 N C -2.229 173.302 175.510 0.035 0.000 1.138 45 N CA -1.828 51.254 53.050 0.053 0.000 0.859 45 N CB 1.384 39.916 38.487 0.075 0.000 1.414 45 N HN 0.124 nan 8.380 nan 0.000 0.529 46 P HA -0.026 nan 4.420 nan 0.000 0.225 46 P C 0.356 177.658 177.300 0.003 0.000 1.156 46 P CA 0.369 63.476 63.100 0.011 0.000 0.787 46 P CB 0.394 32.098 31.700 0.007 0.000 0.802 47 S N 0.565 116.264 115.700 -0.001 0.000 2.564 47 S HA 0.108 4.578 4.470 -0.000 0.000 0.278 47 S C 1.481 176.079 174.600 -0.004 0.000 1.333 47 S CA -0.578 57.610 58.200 -0.020 0.000 1.048 47 S CB 0.503 63.670 63.200 -0.056 0.000 0.900 47 S HN 0.137 nan 8.310 nan 0.000 0.505 48 R N 1.820 122.313 120.500 -0.012 0.000 2.265 48 R HA 0.149 4.489 4.340 -0.000 0.000 0.194 48 R C 1.373 177.676 176.300 0.005 0.000 0.931 48 R CA 0.848 56.949 56.100 0.003 0.000 1.032 48 R CB -0.219 30.081 30.300 -0.000 0.000 0.980 48 R HN 0.612 nan 8.270 nan 0.000 0.497 49 S N 0.376 116.064 115.700 -0.020 0.000 2.619 49 S HA 0.254 4.724 4.470 -0.000 0.000 0.238 49 S C 0.723 175.300 174.600 -0.039 0.000 1.068 49 S CA -0.595 57.593 58.200 -0.020 0.000 0.926 49 S CB 0.168 63.346 63.200 -0.038 0.000 0.864 49 S HN 0.084 nan 8.310 nan 0.000 0.493 50 L N 3.065 124.213 121.223 -0.125 0.000 2.328 50 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 50 L C -0.287 176.632 176.870 0.081 0.000 1.111 50 L CA -0.242 54.435 54.840 -0.271 0.000 0.909 50 L CB 0.259 41.903 42.059 -0.691 0.000 1.277 50 L HN 0.245 nan 8.230 nan 0.000 0.433 51 Q N 2.276 122.254 119.800 0.296 0.000 2.314 51 Q HA 0.155 4.495 4.340 -0.000 0.000 0.258 51 Q C 0.420 176.731 176.000 0.519 0.000 0.954 51 Q CA 0.005 56.014 55.803 0.344 0.000 0.890 51 Q CB 1.584 30.471 28.738 0.248 0.000 1.210 51 Q HN 0.437 nan 8.270 nan 0.000 0.410 52 K N 1.521 122.123 120.400 0.337 0.000 2.360 52 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 52 K C 0.009 176.619 176.600 0.016 0.000 1.049 52 K CA 0.304 56.696 56.287 0.174 0.000 1.049 52 K CB 0.774 33.297 32.500 0.037 0.000 0.881 52 K HN 0.468 nan 8.250 nan 0.000 0.542 53 I N 0.422 121.045 120.570 0.088 0.000 2.530 53 I HA 0.239 4.409 4.170 -0.000 0.000 0.297 53 I C -0.510 175.675 176.117 0.113 0.000 1.011 53 I CA -0.738 60.565 61.300 0.005 0.000 1.107 53 I CB 2.141 40.140 38.000 -0.001 0.000 1.285 53 I HN -0.146 nan 8.210 nan 0.000 0.436 54 S N 3.566 119.243 115.700 -0.039 0.000 2.567 54 S HA 0.258 4.728 4.470 -0.000 0.000 0.270 54 S C -1.251 172.809 174.600 -0.900 0.000 1.152 54 S CA -0.735 57.223 58.200 -0.403 0.000 0.835 54 S CB 1.660 64.745 63.200 -0.192 0.000 1.115 54 S HN 0.683 nan 8.310 nan 0.000 0.459 55 E N 2.111 121.470 120.200 -1.401 0.000 2.373 55 E HA 0.324 4.674 4.350 -0.000 0.000 0.267 55 E C 0.120 176.535 176.600 -0.308 0.000 1.032 55 E CA -0.158 55.699 56.400 -0.906 0.000 0.889 55 E CB 0.549 29.870 29.700 -0.633 0.000 0.984 55 E HN 0.634 nan 8.360 nan 0.000 0.425 56 L N 3.325 124.508 121.223 -0.067 0.000 2.541 56 L HA 0.268 4.608 4.340 -0.000 0.000 0.187 56 L C 0.067 177.048 176.870 0.185 0.000 1.098 56 L CA -0.059 54.819 54.840 0.062 0.000 0.846 56 L CB 0.357 42.518 42.059 0.169 0.000 1.151 56 L HN 0.595 nan 8.230 nan 0.000 0.492 57 Y N -0.767 119.558 120.300 0.043 0.000 2.896 57 Y HA 0.161 4.711 4.550 -0.001 0.000 0.317 57 Y C 0.385 176.329 175.900 0.074 0.000 1.444 57 Y CA -0.912 57.222 58.100 0.057 0.000 1.084 57 Y CB 0.791 39.296 38.460 0.075 0.000 1.382 57 Y HN -0.074 nan 8.280 nan 0.000 0.471 58 D N 0.049 120.410 120.400 -0.064 0.000 2.123 58 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 58 D C 1.184 177.524 176.300 0.067 0.000 0.992 58 D CA 1.566 55.546 54.000 -0.034 0.000 0.833 58 D CB 0.182 40.955 40.800 -0.045 0.000 0.954 58 D HN 0.265 nan 8.370 nan 0.000 0.455 59 R N -0.075 120.480 120.500 0.092 0.000 2.472 59 R HA 0.260 4.600 4.340 -0.000 0.000 0.279 59 R C -0.266 176.129 176.300 0.158 0.000 0.953 59 R CA -0.179 55.952 56.100 0.052 0.000 1.088 59 R CB 0.660 30.872 30.300 -0.146 0.000 1.197 59 R HN 0.035 nan 8.270 nan 0.000 0.536 60 V N -0.038 120.010 119.914 0.224 0.000 2.555 60 V HA 0.768 4.888 4.120 -0.000 0.000 0.302 60 V C 0.493 176.769 176.094 0.303 0.000 1.038 60 V CA -0.957 61.505 62.300 0.270 0.000 0.887 60 V CB 1.945 33.924 31.823 0.259 0.000 0.991 60 V HN 0.262 nan 8.190 nan 0.000 0.434 61 G N 2.083 111.121 108.800 0.395 0.000 2.600 61 G HA2 0.779 4.739 3.960 -0.000 0.000 0.303 61 G HA3 0.779 4.739 3.960 -0.000 0.000 0.303 61 G C -1.866 173.243 174.900 0.349 0.000 1.253 61 G CA -0.567 44.777 45.100 0.407 0.000 0.974 61 G HN 0.532 nan 8.290 nan 0.000 0.483 62 F N 0.069 119.940 119.950 -0.132 0.000 2.588 62 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 62 F C -0.385 175.133 175.800 -0.471 0.000 1.082 62 F CA -0.655 57.237 58.000 -0.179 0.000 0.929 62 F CB 2.343 41.266 39.000 -0.128 0.000 1.254 62 F HN 0.821 nan 8.300 nan 0.000 0.455 63 A N 3.310 125.560 122.820 -0.951 0.000 2.547 63 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 63 A C -1.895 175.084 177.584 -1.009 0.000 1.056 63 A CA -0.073 51.497 52.037 -0.778 0.000 0.688 63 A CB 1.188 19.947 19.000 -0.401 0.000 1.282 63 A HN 1.678 nan 8.150 nan 0.000 0.400 64 A N 0.347 122.637 122.820 -0.883 0.000 2.566 64 A HA 1.036 5.356 4.320 -0.000 0.000 0.292 64 A C -0.464 176.641 177.584 -0.799 0.000 1.112 64 A CA -0.072 51.401 52.037 -0.939 0.000 0.707 64 A CB 1.462 19.716 19.000 -1.243 0.000 1.302 64 A HN 2.616 nan 8.150 nan 0.000 0.409 65 A N -0.290 122.232 122.820 -0.496 0.000 2.449 65 A HA 1.003 5.323 4.320 -0.000 0.000 0.302 65 A C 0.277 177.894 177.584 0.055 0.000 1.048 65 A CA 0.289 52.217 52.037 -0.182 0.000 0.708 65 A CB 1.198 20.150 19.000 -0.081 0.000 1.274 65 A HN 2.870 nan 8.150 nan 0.000 0.410 66 G N 0.642 109.597 108.800 0.259 0.000 2.255 66 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 66 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 66 G C -0.613 174.487 174.900 0.334 0.000 1.307 66 G CA -0.381 44.885 45.100 0.278 0.000 1.162 66 G HN 0.819 nan 8.290 nan 0.000 0.494 67 K N 0.582 121.074 120.400 0.154 0.000 2.349 67 K HA 0.424 4.743 4.320 -0.000 0.000 0.289 67 K C 1.237 177.612 176.600 -0.375 0.000 1.064 67 K CA -0.265 55.999 56.287 -0.039 0.000 0.947 67 K CB 0.240 32.681 32.500 -0.097 0.000 1.007 67 K HN 0.429 nan 8.250 nan 0.000 0.478 68 F N 5.094 124.664 119.950 -0.634 0.000 2.043 68 F HA -0.374 4.153 4.527 -0.000 0.000 0.297 68 F C 1.677 176.938 175.800 -0.897 0.000 1.118 68 F CA 2.667 59.953 58.000 -1.190 0.000 1.202 68 F CB -0.342 38.326 39.000 -0.553 0.000 0.965 68 F HN 0.816 nan 8.300 nan 0.000 0.482 69 N N -0.599 117.832 118.700 -0.449 0.000 2.192 69 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 69 N C 1.476 176.705 175.510 -0.469 0.000 1.013 69 N CA 1.840 54.669 53.050 -0.369 0.000 0.863 69 N CB -0.636 37.763 38.487 -0.146 0.000 0.990 69 N HN 0.551 nan 8.380 nan 0.000 0.430 70 E N -0.260 119.610 120.200 -0.550 0.000 2.086 70 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 70 E C 1.526 177.962 176.600 -0.273 0.000 0.975 70 E CA 1.087 57.098 56.400 -0.649 0.000 0.813 70 E CB -0.170 28.946 29.700 -0.974 0.000 0.768 70 E HN 0.681 nan 8.360 nan 0.000 0.457 71 F N 0.701 120.528 119.950 -0.205 0.000 2.416 71 F HA 0.137 4.663 4.527 -0.000 0.000 0.296 71 F C 1.611 177.340 175.800 -0.119 0.000 1.099 71 F CA 0.673 58.643 58.000 -0.049 0.000 1.427 71 F CB -0.530 38.486 39.000 0.025 0.000 1.079 71 F HN -0.149 nan 8.300 nan 0.000 0.536 72 D N 0.829 120.998 120.400 -0.386 0.000 2.144 72 D HA -0.208 4.432 4.640 -0.000 0.000 0.200 72 D C 1.978 178.150 176.300 -0.214 0.000 0.978 72 D CA 1.376 55.121 54.000 -0.426 0.000 0.833 72 D CB -0.301 39.911 40.800 -0.980 0.000 0.961 72 D HN 0.260 nan 8.370 nan 0.000 0.470 73 N N -0.597 118.007 118.700 -0.160 0.000 2.166 73 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 73 N C 1.697 177.250 175.510 0.073 0.000 1.019 73 N CA 0.936 53.975 53.050 -0.019 0.000 0.856 73 N CB -0.111 38.401 38.487 0.042 0.000 0.993 73 N HN 0.235 nan 8.380 nan 0.000 0.426 74 L N -0.268 121.043 121.223 0.146 0.000 2.156 74 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 74 L C 2.592 179.546 176.870 0.140 0.000 1.095 74 L CA 0.586 55.576 54.840 0.250 0.000 0.770 74 L CB -0.358 41.882 42.059 0.301 0.000 0.914 74 L HN 0.220 nan 8.230 nan 0.000 0.439 75 R N 0.596 120.973 120.500 -0.205 0.000 2.073 75 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 75 R C 2.458 178.595 176.300 -0.270 0.000 1.134 75 R CA 1.386 57.082 56.100 -0.674 0.000 0.952 75 R CB -0.036 29.790 30.300 -0.791 0.000 0.850 75 R HN 0.266 nan 8.270 nan 0.000 0.433 76 R N -0.708 119.708 120.500 -0.141 0.000 2.081 76 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 76 R C 2.378 178.671 176.300 -0.012 0.000 1.131 76 R CA 1.371 57.431 56.100 -0.067 0.000 0.960 76 R CB -0.512 29.761 30.300 -0.044 0.000 0.856 76 R HN 0.384 nan 8.270 nan 0.000 0.436 77 G N -0.017 108.800 108.800 0.029 0.000 2.432 77 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 77 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 77 G C 1.439 176.364 174.900 0.042 0.000 1.135 77 G CA 0.795 45.928 45.100 0.054 0.000 0.767 77 G HN 0.457 nan 8.290 nan 0.000 0.550 78 G N 0.911 109.731 108.800 0.034 0.000 2.394 78 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 78 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 78 G C 1.746 176.678 174.900 0.054 0.000 1.165 78 G CA 0.627 45.705 45.100 -0.037 0.000 0.784 78 G HN 0.427 nan 8.290 nan 0.000 0.535 79 I N 0.112 120.697 120.570 0.026 0.000 2.252 79 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 79 I C 2.834 178.988 176.117 0.061 0.000 1.102 79 I CA 1.317 62.643 61.300 0.043 0.000 1.385 79 I CB -0.130 37.864 38.000 -0.012 0.000 1.064 79 I HN 0.171 nan 8.210 nan 0.000 0.414 80 Q N 0.814 120.642 119.800 0.047 0.000 2.061 80 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 80 Q C 2.065 178.092 176.000 0.045 0.000 0.984 80 Q CA 2.103 57.930 55.803 0.041 0.000 0.846 80 Q CB -0.502 28.260 28.738 0.041 0.000 0.902 80 Q HN 0.486 nan 8.270 nan 0.000 0.421 81 F N 0.038 119.953 119.950 -0.058 0.000 2.075 81 F HA -0.096 4.431 4.527 0.001 0.000 0.297 81 F C 1.952 177.702 175.800 -0.083 0.000 1.113 81 F CA 1.694 59.647 58.000 -0.078 0.000 1.218 81 F CB -0.725 38.190 39.000 -0.143 0.000 0.984 81 F HN 0.140 nan 8.300 nan 0.000 0.472 82 A N -0.049 122.755 122.820 -0.026 0.000 1.902 82 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 82 A C 1.919 179.362 177.584 -0.235 0.000 1.181 82 A CA 2.050 53.961 52.037 -0.210 0.000 0.623 82 A CB -1.019 17.953 19.000 -0.048 0.000 0.818 82 A HN 0.469 nan 8.150 nan 0.000 0.443 83 D N -0.786 119.627 120.400 0.022 0.000 2.144 83 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 83 D C 2.014 178.340 176.300 0.043 0.000 0.978 83 D CA 1.708 55.791 54.000 0.138 0.000 0.833 83 D CB -0.546 40.318 40.800 0.106 0.000 0.961 83 D HN 0.395 nan 8.370 nan 0.000 0.470 84 T N 0.970 115.483 114.554 -0.068 0.000 2.737 84 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 84 T C 1.943 176.589 174.700 -0.091 0.000 1.038 84 T CA 0.717 62.775 62.100 -0.069 0.000 1.144 84 T CB 0.150 68.947 68.868 -0.118 0.000 0.866 84 T HN 0.013 nan 8.240 nan 0.000 0.434 85 R N 0.835 121.163 120.500 -0.286 0.000 2.073 85 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 85 R C 2.820 179.109 176.300 -0.019 0.000 1.134 85 R CA 1.535 57.512 56.100 -0.204 0.000 0.952 85 R CB -1.329 28.673 30.300 -0.497 0.000 0.850 85 R HN 0.499 nan 8.270 nan 0.000 0.433 86 G N -0.577 108.170 108.800 -0.087 0.000 2.443 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 86 G C 1.387 176.378 174.900 0.152 0.000 1.131 86 G CA 0.433 45.572 45.100 0.064 0.000 0.775 86 G HN 0.346 nan 8.290 nan 0.000 0.547 87 Y N 1.654 121.959 120.300 0.010 0.000 2.243 87 Y HA 0.259 4.809 4.550 0.001 0.000 0.293 87 Y C 2.798 178.645 175.900 -0.088 0.000 1.124 87 Y CA 0.973 59.062 58.100 -0.017 0.000 1.159 87 Y CB -0.240 38.205 38.460 -0.025 0.000 1.008 87 Y HN 0.204 nan 8.280 nan 0.000 0.527 88 A N -1.342 121.371 122.820 -0.178 0.000 2.014 88 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 88 A C 0.974 178.124 177.584 -0.724 0.000 1.163 88 A CA 1.292 53.048 52.037 -0.468 0.000 0.652 88 A CB -0.612 18.121 19.000 -0.445 0.000 0.808 88 A HN 0.563 nan 8.150 nan 0.000 0.449 89 Y N -0.250 119.977 120.300 -0.122 0.000 2.844 89 Y HA 0.398 4.948 4.550 -0.001 0.000 0.130 89 Y C -0.125 175.729 175.900 -0.077 0.000 0.874 89 Y CA -0.116 57.927 58.100 -0.095 0.000 1.804 89 Y CB 0.052 38.462 38.460 -0.084 0.000 1.191 89 Y HN 0.358 nan 8.280 nan 0.000 0.336 90 D N -1.886 118.605 120.400 0.151 0.000 2.570 90 D HA 0.343 4.983 4.640 -0.000 0.000 0.244 90 D C -0.040 176.339 176.300 0.132 0.000 1.178 90 D CA -0.830 53.226 54.000 0.093 0.000 0.881 90 D CB 1.076 41.918 40.800 0.070 0.000 1.453 90 D HN 0.051 nan 8.370 nan 0.000 0.447 91 R N -0.388 120.221 120.500 0.182 0.000 2.159 91 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 91 R C 1.797 178.276 176.300 0.298 0.000 1.131 91 R CA 0.832 57.131 56.100 0.331 0.000 0.982 91 R CB -0.143 30.354 30.300 0.329 0.000 0.868 91 R HN 0.398 nan 8.270 nan 0.000 0.453 92 R N 0.925 121.530 120.500 0.174 0.000 2.280 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.207 92 R C 1.316 177.669 176.300 0.089 0.000 1.043 92 R CA 1.239 57.417 56.100 0.130 0.000 1.006 92 R CB -0.040 30.256 30.300 -0.005 0.000 0.885 92 R HN 0.184 nan 8.270 nan 0.000 0.467 93 D N -0.602 119.825 120.400 0.044 0.000 2.224 93 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 93 D C -0.100 176.170 176.300 -0.049 0.000 0.965 93 D CA 0.451 54.435 54.000 -0.028 0.000 0.852 93 D CB 0.333 41.096 40.800 -0.063 0.000 0.947 93 D HN -0.099 nan 8.370 nan 0.000 0.494 94 V N 1.645 121.509 119.914 -0.083 0.000 2.439 94 V HA 0.296 4.415 4.120 -0.000 0.000 0.271 94 V C 0.640 176.752 176.094 0.030 0.000 1.040 94 V CA 0.320 62.534 62.300 -0.143 0.000 1.002 94 V CB 0.393 31.873 31.823 -0.572 0.000 1.000 94 V HN 0.347 nan 8.190 nan 0.000 0.477 95 T N 1.408 115.985 114.554 0.038 0.000 2.887 95 T HA 0.597 4.947 4.350 -0.000 0.000 0.292 95 T C 1.181 175.920 174.700 0.064 0.000 1.087 95 T CA -0.015 62.134 62.100 0.082 0.000 1.009 95 T CB 1.842 70.749 68.868 0.064 0.000 1.203 95 T HN 0.533 nan 8.240 nan 0.000 0.518 96 G N 0.013 108.879 108.800 0.109 0.000 2.402 96 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 96 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 96 G C 1.443 176.193 174.900 -0.250 0.000 1.162 96 G CA 0.751 45.911 45.100 0.101 0.000 0.777 96 G HN 0.874 nan 8.290 nan 0.000 0.539 97 R N 0.175 120.493 120.500 -0.303 0.000 2.096 97 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 97 R C 2.545 178.639 176.300 -0.344 0.000 1.139 97 R CA 2.089 57.876 56.100 -0.522 0.000 0.952 97 R CB -0.484 29.723 30.300 -0.154 0.000 0.854 97 R HN 0.499 nan 8.270 nan 0.000 0.436 98 Q N 0.274 119.970 119.800 -0.172 0.000 2.050 98 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 98 Q C 2.306 178.189 176.000 -0.195 0.000 0.980 98 Q CA 1.770 57.500 55.803 -0.121 0.000 0.840 98 Q CB -0.060 28.675 28.738 -0.005 0.000 0.898 98 Q HN 0.429 nan 8.270 nan 0.000 0.424 99 L N -0.005 121.125 121.223 -0.156 0.000 2.093 99 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 99 L C 2.489 179.231 176.870 -0.214 0.000 1.085 99 L CA 1.114 55.819 54.840 -0.226 0.000 0.755 99 L CB -0.453 41.588 42.059 -0.030 0.000 0.904 99 L HN 0.278 nan 8.230 nan 0.000 0.435 100 A N -0.214 122.508 122.820 -0.164 0.000 1.902 100 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 100 A C 2.142 179.645 177.584 -0.134 0.000 1.181 100 A CA 1.986 53.956 52.037 -0.112 0.000 0.623 100 A CB -0.661 18.093 19.000 -0.410 0.000 0.818 100 A HN 0.453 nan 8.150 nan 0.000 0.443 101 N N 0.347 118.908 118.700 -0.231 0.000 2.084 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 101 N C 1.641 177.016 175.510 -0.225 0.000 1.030 101 N CA 1.820 54.751 53.050 -0.198 0.000 0.849 101 N CB -0.429 37.940 38.487 -0.198 0.000 1.012 101 N HN 0.193 nan 8.380 nan 0.000 0.423 102 V N 0.418 120.107 119.914 -0.376 0.000 2.407 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 102 V C 1.816 177.707 176.094 -0.338 0.000 1.055 102 V CA 1.319 63.304 62.300 -0.526 0.000 1.049 102 V CB -0.779 30.407 31.823 -1.061 0.000 0.662 102 V HN 0.263 nan 8.190 nan 0.000 0.455 103 Y N 0.617 120.800 120.300 -0.194 0.000 2.242 103 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 103 Y C 2.501 178.340 175.900 -0.101 0.000 1.137 103 Y CA 0.770 58.808 58.100 -0.103 0.000 1.181 103 Y CB -1.072 37.369 38.460 -0.032 0.000 0.989 103 Y HN 0.188 nan 8.280 nan 0.000 0.527 104 A N -0.053 122.786 122.820 0.033 0.000 1.877 104 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 104 A C 2.186 179.740 177.584 -0.050 0.000 1.186 104 A CA 1.585 53.603 52.037 -0.031 0.000 0.620 104 A CB -0.508 18.458 19.000 -0.057 0.000 0.822 104 A HN 0.376 nan 8.150 nan 0.000 0.443 105 Q N -0.468 119.289 119.800 -0.072 0.000 2.084 105 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 105 Q C 2.219 178.185 176.000 -0.057 0.000 0.978 105 Q CA 2.055 57.815 55.803 -0.072 0.000 0.844 105 Q CB -1.041 27.636 28.738 -0.102 0.000 0.898 105 Q HN 0.681 nan 8.270 nan 0.000 0.426 106 T N 2.160 116.681 114.554 -0.056 0.000 2.737 106 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 106 T C 2.146 176.813 174.700 -0.055 0.000 1.038 106 T CA 0.832 62.905 62.100 -0.045 0.000 1.144 106 T CB -0.282 68.582 68.868 -0.007 0.000 0.866 106 T HN 0.128 nan 8.240 nan 0.000 0.434 107 L N 0.693 121.901 121.223 -0.026 0.000 2.083 107 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 107 L C 2.995 179.852 176.870 -0.021 0.000 1.083 107 L CA 1.249 56.062 54.840 -0.046 0.000 0.752 107 L CB -0.888 41.153 42.059 -0.030 0.000 0.899 107 L HN 0.381 nan 8.230 nan 0.000 0.433 108 G N -1.022 107.764 108.800 -0.024 0.000 2.418 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 108 G C 1.573 176.519 174.900 0.076 0.000 1.158 108 G CA 1.255 46.369 45.100 0.024 0.000 0.771 108 G HN 0.270 nan 8.290 nan 0.000 0.545 109 T N 1.124 115.689 114.554 0.019 0.000 2.821 109 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 109 T C 2.380 177.087 174.700 0.011 0.000 1.046 109 T CA 0.709 62.815 62.100 0.010 0.000 1.139 109 T CB -0.092 68.764 68.868 -0.021 0.000 0.871 109 T HN 0.238 nan 8.240 nan 0.000 0.454 110 I N 0.217 120.775 120.570 -0.021 0.000 2.202 110 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 110 I C 2.092 178.261 176.117 0.087 0.000 1.091 110 I CA 1.150 62.416 61.300 -0.057 0.000 1.368 110 I CB -0.343 37.481 38.000 -0.292 0.000 1.058 110 I HN 0.124 nan 8.210 nan 0.000 0.410 111 F N 1.547 121.483 119.950 -0.023 0.000 2.120 111 F HA -0.322 4.205 4.527 0.000 0.000 0.300 111 F C 2.834 178.650 175.800 0.026 0.000 1.095 111 F CA 2.203 60.225 58.000 0.037 0.000 1.249 111 F CB -0.573 38.461 39.000 0.056 0.000 0.995 111 F HN 0.206 nan 8.300 nan 0.000 0.480 112 T N -3.296 111.303 114.554 0.075 0.000 3.021 112 T HA 0.012 4.362 4.350 -0.000 0.000 0.245 112 T C 1.823 176.510 174.700 -0.022 0.000 1.028 112 T CA 0.946 63.036 62.100 -0.016 0.000 1.139 112 T CB -0.261 68.621 68.868 0.024 0.000 0.884 112 T HN 0.115 nan 8.240 nan 0.000 0.457 113 E N 1.401 121.601 120.200 -0.001 0.000 2.072 113 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 113 E C 1.116 177.712 176.600 -0.008 0.000 0.982 113 E CA 0.828 57.224 56.400 -0.007 0.000 0.803 113 E CB 0.025 29.722 29.700 -0.005 0.000 0.755 113 E HN 0.670 nan 8.360 nan 0.000 0.453 114 Q N -1.169 118.629 119.800 -0.003 0.000 2.212 114 Q HA 0.449 4.789 4.340 -0.000 0.000 0.238 114 Q C 0.887 176.892 176.000 0.009 0.000 0.955 114 Q CA -0.027 55.782 55.803 0.010 0.000 0.906 114 Q CB 1.430 30.183 28.738 0.025 0.000 1.215 114 Q HN 0.182 nan 8.270 nan 0.000 0.478 115 A N 1.858 124.690 122.820 0.020 0.000 1.908 115 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 115 A C 0.741 178.337 177.584 0.020 0.000 1.181 115 A CA 1.511 53.556 52.037 0.014 0.000 0.627 115 A CB 0.071 19.083 19.000 0.020 0.000 0.818 115 A HN 0.520 nan 8.150 nan 0.000 0.445 116 K N 0.485 120.922 120.400 0.060 0.000 2.535 116 K HA 0.344 4.664 4.320 -0.000 0.000 0.253 116 K C -2.939 173.760 176.600 0.166 0.000 0.953 116 K CA -2.429 53.908 56.287 0.083 0.000 0.863 116 K CB 1.674 34.223 32.500 0.081 0.000 1.111 116 K HN 0.074 nan 8.250 nan 0.000 0.431 117 P HA -0.114 nan 4.420 nan 0.000 0.271 117 P C -0.774 176.774 177.300 0.413 0.000 1.233 117 P CA -0.015 63.279 63.100 0.324 0.000 0.795 117 P CB 0.346 32.314 31.700 0.448 0.000 0.936 118 Y N 0.030 120.449 120.300 0.198 0.000 2.316 118 Y HA 0.117 4.667 4.550 -0.000 0.000 0.331 118 Y C 1.257 177.238 175.900 0.135 0.000 1.083 118 Y CA -0.473 57.709 58.100 0.138 0.000 1.206 118 Y CB 0.163 38.700 38.460 0.129 0.000 1.195 118 Y HN 0.372 nan 8.280 nan 0.000 0.497 119 E N 3.273 123.574 120.200 0.168 0.000 2.110 119 E HA 0.302 4.652 4.350 -0.000 0.000 0.300 119 E C -0.737 175.945 176.600 0.137 0.000 1.278 119 E CA -0.279 56.182 56.400 0.102 0.000 1.365 119 E CB -0.020 29.703 29.700 0.038 0.000 1.283 119 E HN 0.386 nan 8.360 nan 0.000 0.490 120 V N -2.087 117.948 119.914 0.202 0.000 3.078 120 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 120 V C -0.688 175.491 176.094 0.142 0.000 1.138 120 V CA -1.006 61.410 62.300 0.193 0.000 1.007 120 V CB 2.496 34.466 31.823 0.246 0.000 1.045 120 V HN 0.192 nan 8.190 nan 0.000 0.432 121 E N 1.489 121.713 120.200 0.040 0.000 2.263 121 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 121 E C -2.109 174.396 176.600 -0.158 0.000 0.884 121 E CA -0.708 55.678 56.400 -0.022 0.000 0.766 121 E CB 2.203 31.903 29.700 -0.000 0.000 1.196 121 E HN 0.665 nan 8.360 nan 0.000 0.416 122 L N 2.431 123.533 121.223 -0.201 0.000 2.342 122 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 122 L C -0.791 175.915 176.870 -0.273 0.000 1.008 122 L CA -0.834 53.781 54.840 -0.375 0.000 0.818 122 L CB 1.690 43.487 42.059 -0.436 0.000 1.296 122 L HN 0.638 nan 8.230 nan 0.000 0.427 123 C N 3.162 122.254 119.300 -0.347 0.000 2.396 123 C HA 0.850 5.310 4.460 -0.000 0.000 0.321 123 C C -0.762 174.207 174.990 -0.036 0.000 1.233 123 C CA -0.483 58.469 59.018 -0.110 0.000 1.440 123 C CB 0.763 28.505 27.740 0.004 0.000 2.110 123 C HN 0.524 nan 8.230 nan 0.000 0.473 124 V N 5.937 125.946 119.914 0.158 0.000 2.409 124 V HA 0.816 4.936 4.120 -0.000 0.000 0.291 124 V C 0.506 176.828 176.094 0.380 0.000 1.020 124 V CA -0.005 62.473 62.300 0.297 0.000 0.848 124 V CB 1.300 33.318 31.823 0.325 0.000 0.990 124 V HN 1.164 nan 8.190 nan 0.000 0.430 125 A N 4.192 127.259 122.820 0.412 0.000 2.384 125 A HA 0.942 5.262 4.320 -0.000 0.000 0.312 125 A C -0.659 177.111 177.584 0.310 0.000 1.113 125 A CA -0.621 51.613 52.037 0.327 0.000 0.779 125 A CB 1.824 20.978 19.000 0.258 0.000 1.307 125 A HN 0.819 nan 8.150 nan 0.000 0.436 126 E N 0.357 120.688 120.200 0.218 0.000 2.321 126 E HA 0.557 4.907 4.350 -0.000 0.000 0.278 126 E C -1.292 175.372 176.600 0.107 0.000 0.902 126 E CA -0.686 55.824 56.400 0.184 0.000 0.758 126 E CB 2.104 31.930 29.700 0.209 0.000 1.213 126 E HN 0.863 nan 8.360 nan 0.000 0.426 127 V N 0.303 120.264 119.914 0.079 0.000 3.166 127 V HA 0.940 5.060 4.120 -0.000 0.000 0.317 127 V C 0.245 176.350 176.094 0.017 0.000 1.136 127 V CA -0.527 61.794 62.300 0.036 0.000 1.035 127 V CB 1.155 32.992 31.823 0.023 0.000 1.110 127 V HN 0.831 nan 8.190 nan 0.000 0.450 128 A N -0.117 122.716 122.820 0.022 0.000 2.386 128 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 128 A C 0.061 177.664 177.584 0.031 0.000 1.089 128 A CA 0.013 52.083 52.037 0.053 0.000 0.790 128 A CB -0.603 18.429 19.000 0.053 0.000 1.042 128 A HN 1.061 nan 8.150 nan 0.000 0.497 129 H N -1.205 117.918 119.070 0.088 0.000 2.603 129 H HA 0.283 4.839 4.556 0.001 0.000 0.370 129 H C -0.318 175.092 175.328 0.137 0.000 1.225 129 H CA 0.791 56.911 56.048 0.120 0.000 1.410 129 H CB 0.207 30.034 29.762 0.108 0.000 1.495 129 H HN 0.627 nan 8.280 nan 0.000 0.602 130 Y N 0.846 121.232 120.300 0.144 0.000 2.717 130 Y HA 0.111 4.661 4.550 -0.001 0.000 0.330 130 Y C 1.404 177.351 175.900 0.077 0.000 1.217 130 Y CA 1.265 59.416 58.100 0.085 0.000 1.506 130 Y CB -0.153 38.350 38.460 0.072 0.000 1.268 130 Y HN 0.898 nan 8.280 nan 0.000 0.561 131 G N 3.707 112.197 108.800 -0.516 0.000 2.148 131 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 131 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 131 G C -0.003 174.805 174.900 -0.153 0.000 0.981 131 G CA 0.331 45.178 45.100 -0.421 0.000 0.670 131 G HN 0.631 nan 8.290 nan 0.000 0.528 132 E N 0.006 120.168 120.200 -0.063 0.000 2.235 132 E HA 0.619 4.969 4.350 -0.000 0.000 0.265 132 E C -0.156 176.437 176.600 -0.012 0.000 0.940 132 E CA -0.201 56.194 56.400 -0.009 0.000 0.819 132 E CB 1.312 31.046 29.700 0.057 0.000 1.206 132 E HN 0.294 nan 8.360 nan 0.000 0.409 133 T N -0.078 114.472 114.554 -0.006 0.000 2.864 133 T HA 0.530 4.880 4.350 -0.000 0.000 0.310 133 T C -0.492 174.212 174.700 0.007 0.000 1.040 133 T CA -0.911 61.184 62.100 -0.008 0.000 0.977 133 T CB 0.730 69.587 68.868 -0.018 0.000 0.976 133 T HN 0.318 nan 8.240 nan 0.000 0.459 134 K N 2.467 122.874 120.400 0.013 0.000 2.501 134 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 134 K C -0.632 175.974 176.600 0.010 0.000 0.934 134 K CA -0.851 55.449 56.287 0.022 0.000 0.797 134 K CB 2.064 34.593 32.500 0.049 0.000 1.270 134 K HN 0.503 nan 8.250 nan 0.000 0.431 135 R N 3.144 123.647 120.500 0.005 0.000 2.491 135 R HA 0.183 4.523 4.340 -0.000 0.000 0.283 135 R C -2.243 174.052 176.300 -0.008 0.000 1.072 135 R CA -1.527 54.571 56.100 -0.003 0.000 1.048 135 R CB 0.200 30.496 30.300 -0.005 0.000 0.983 135 R HN 0.383 nan 8.270 nan 0.000 0.450 136 P HA -0.072 nan 4.420 nan 0.000 0.266 136 P C -0.923 176.348 177.300 -0.050 0.000 1.195 136 P CA 0.486 63.576 63.100 -0.018 0.000 0.768 136 P CB 0.559 32.245 31.700 -0.023 0.000 0.838 137 E N 2.090 122.263 120.200 -0.045 0.000 2.171 137 E HA 0.493 4.843 4.350 -0.000 0.000 0.271 137 E C -0.941 175.534 176.600 -0.209 0.000 0.916 137 E CA -0.702 55.602 56.400 -0.160 0.000 0.774 137 E CB 1.214 30.873 29.700 -0.068 0.000 1.128 137 E HN 0.209 nan 8.360 nan 0.000 0.403 138 L N 3.099 124.074 121.223 -0.414 0.000 2.381 138 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 138 L C -1.357 175.215 176.870 -0.497 0.000 0.988 138 L CA -0.498 54.167 54.840 -0.291 0.000 0.824 138 L CB 0.947 42.895 42.059 -0.185 0.000 1.263 138 L HN 0.484 nan 8.230 nan 0.000 0.410 139 Y N 1.901 122.200 120.300 -0.001 0.000 2.446 139 Y HA 0.654 5.204 4.550 -0.000 0.000 0.345 139 Y C -0.005 175.878 175.900 -0.029 0.000 0.984 139 Y CA -0.758 57.332 58.100 -0.016 0.000 1.058 139 Y CB 2.003 40.470 38.460 0.012 0.000 1.220 139 Y HN 0.416 nan 8.280 nan 0.000 0.455 140 R N 3.449 124.000 120.500 0.085 0.000 2.343 140 R HA 0.675 5.015 4.340 -0.000 0.000 0.320 140 R C -1.999 174.302 176.300 0.002 0.000 0.956 140 R CA -0.673 55.432 56.100 0.008 0.000 0.836 140 R CB 0.612 30.892 30.300 -0.034 0.000 1.151 140 R HN 0.737 nan 8.270 nan 0.000 0.450 141 I N 3.678 124.227 120.570 -0.034 0.000 2.406 141 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 141 I C 0.474 176.531 176.117 -0.101 0.000 0.999 141 I CA -0.355 60.912 61.300 -0.056 0.000 1.124 141 I CB 2.080 40.064 38.000 -0.027 0.000 1.289 141 I HN 0.643 nan 8.210 nan 0.000 0.441 142 T N 1.332 115.788 114.554 -0.164 0.000 2.936 142 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 142 T C 1.231 175.749 174.700 -0.304 0.000 1.003 142 T CA -0.439 61.519 62.100 -0.237 0.000 1.005 142 T CB 0.612 69.242 68.868 -0.397 0.000 1.097 142 T HN 0.603 nan 8.240 nan 0.000 0.532 143 Y N 0.570 120.775 120.300 -0.157 0.000 2.283 143 Y HA -0.141 4.409 4.550 0.000 0.000 0.285 143 Y C 1.656 177.227 175.900 -0.549 0.000 1.176 143 Y CA 1.570 59.550 58.100 -0.200 0.000 1.229 143 Y CB -0.963 37.442 38.460 -0.092 0.000 0.975 143 Y HN 0.678 nan 8.280 nan 0.000 0.537 144 D N -0.936 118.775 120.400 -1.147 0.000 2.360 144 D HA 0.173 4.813 4.640 -0.000 0.000 0.210 144 D C 1.725 177.703 176.300 -0.537 0.000 1.047 144 D CA 0.616 53.812 54.000 -1.340 0.000 0.854 144 D CB 0.156 40.126 40.800 -1.382 0.000 0.936 144 D HN 0.545 nan 8.370 nan 0.000 0.514 145 G N -0.071 108.504 108.800 -0.375 0.000 2.163 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.213 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.213 145 G C 0.064 174.860 174.900 -0.172 0.000 0.991 145 G CA 0.057 45.041 45.100 -0.194 0.000 0.653 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.140 115.698 115.700 -0.236 0.000 2.523 146 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 146 S C 0.168 174.693 174.600 -0.125 0.000 1.281 146 S CA -0.114 57.981 58.200 -0.174 0.000 1.050 146 S CB 1.651 64.725 63.200 -0.210 0.000 0.937 146 S HN 0.695 nan 8.310 nan 0.000 0.492 147 I N 2.562 123.089 120.570 -0.072 0.000 2.433 147 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 147 I C -0.714 175.402 176.117 -0.001 0.000 1.001 147 I CA -0.739 60.549 61.300 -0.021 0.000 1.119 147 I CB 1.160 39.157 38.000 -0.005 0.000 1.289 147 I HN 0.663 nan 8.210 nan 0.000 0.438 148 A N 5.511 128.340 122.820 0.016 0.000 2.343 148 A HA 0.435 4.755 4.320 -0.000 0.000 0.308 148 A C -1.272 176.306 177.584 -0.010 0.000 1.092 148 A CA -0.590 51.440 52.037 -0.013 0.000 0.751 148 A CB 1.200 20.166 19.000 -0.057 0.000 1.203 148 A HN 0.694 nan 8.150 nan 0.000 0.452 149 D N 2.353 122.723 120.400 -0.051 0.000 2.380 149 D HA 0.248 4.888 4.640 -0.000 0.000 0.230 149 D C -0.504 175.647 176.300 -0.249 0.000 1.154 149 D CA 0.158 54.047 54.000 -0.186 0.000 0.859 149 D CB 0.650 41.376 40.800 -0.123 0.000 1.045 149 D HN 0.398 nan 8.370 nan 0.000 0.495 150 E N 4.468 124.481 120.200 -0.312 0.000 2.175 150 E HA 0.211 4.561 4.350 -0.000 0.000 0.278 150 E C -1.590 174.772 176.600 -0.397 0.000 0.969 150 E CA -1.746 54.448 56.400 -0.343 0.000 0.796 150 E CB 1.940 31.444 29.700 -0.327 0.000 1.104 150 E HN 0.379 nan 8.360 nan 0.000 0.395 151 P HA 0.035 nan 4.420 nan 0.000 0.234 151 P C 0.463 177.453 177.300 -0.515 0.000 1.175 151 P CA 0.984 63.774 63.100 -0.517 0.000 0.801 151 P CB 0.578 31.900 31.700 -0.629 0.000 0.891 152 H N -1.338 117.489 119.070 -0.404 0.000 2.408 152 H HA 0.277 4.833 4.556 -0.000 0.000 0.271 152 H C 0.408 175.473 175.328 -0.439 0.000 0.957 152 H CA -0.080 55.667 56.048 -0.501 0.000 1.170 152 H CB 0.340 29.671 29.762 -0.718 0.000 1.458 152 H HN 0.091 nan 8.280 nan 0.000 0.491 153 F N -1.076 118.733 119.950 -0.236 0.000 2.686 153 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 153 F C -1.775 173.948 175.800 -0.128 0.000 1.128 153 F CA -1.490 56.395 58.000 -0.191 0.000 0.946 153 F CB 1.221 40.091 39.000 -0.217 0.000 1.336 153 F HN -0.317 nan 8.300 nan 0.000 0.457 154 V N 1.875 121.874 119.914 0.142 0.000 2.709 154 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 154 V C -1.120 175.061 176.094 0.145 0.000 1.062 154 V CA -0.818 61.529 62.300 0.078 0.000 0.901 154 V CB 1.931 33.763 31.823 0.014 0.000 1.003 154 V HN 0.801 nan 8.190 nan 0.000 0.425 155 V N 5.636 125.626 119.914 0.126 0.000 2.531 155 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 155 V C -0.359 175.763 176.094 0.046 0.000 1.034 155 V CA -0.348 62.006 62.300 0.090 0.000 0.865 155 V CB 1.756 33.640 31.823 0.102 0.000 0.995 155 V HN 0.884 nan 8.190 nan 0.000 0.424 156 M N 2.975 122.588 119.600 0.021 0.000 2.518 156 M HA 0.805 5.285 4.480 -0.000 0.000 0.300 156 M C 0.253 176.555 176.300 0.003 0.000 1.175 156 M CA -0.300 55.000 55.300 0.001 0.000 0.890 156 M CB 2.423 34.998 32.600 -0.043 0.000 1.710 156 M HN 0.939 nan 8.290 nan 0.000 0.453 157 G N 0.965 109.775 108.800 0.016 0.000 2.731 157 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 157 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 157 G C 0.098 175.014 174.900 0.028 0.000 1.395 157 G CA -0.140 44.975 45.100 0.025 0.000 0.870 157 G HN 1.638 nan 8.290 nan 0.000 0.591 158 G N -0.214 108.605 108.800 0.032 0.000 2.547 158 G HA2 0.269 4.229 3.960 -0.000 0.000 0.271 158 G HA3 0.269 4.229 3.960 -0.000 0.000 0.271 158 G C 0.717 175.632 174.900 0.026 0.000 1.209 158 G CA 1.299 46.416 45.100 0.027 0.000 0.959 158 G HN 2.842 nan 8.290 nan 0.000 0.563 159 T N -1.775 112.791 114.554 0.021 0.000 2.891 159 T HA 0.547 4.897 4.350 -0.000 0.000 0.315 159 T C 1.579 176.291 174.700 0.021 0.000 1.054 159 T CA 0.826 62.939 62.100 0.020 0.000 0.958 159 T CB 0.823 69.700 68.868 0.016 0.000 1.008 159 T HN 1.576 nan 8.240 nan 0.000 0.521 160 T N 0.914 115.484 114.554 0.027 0.000 2.857 160 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 160 T C 1.517 176.236 174.700 0.031 0.000 1.048 160 T CA 0.774 62.893 62.100 0.031 0.000 1.139 160 T CB -0.367 68.526 68.868 0.041 0.000 0.874 160 T HN 0.519 nan 8.240 nan 0.000 0.455 161 E N 2.410 122.628 120.200 0.030 0.000 2.049 161 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 161 E C -0.222 176.388 176.600 0.017 0.000 1.007 161 E CA 2.028 58.445 56.400 0.028 0.000 0.809 161 E CB -1.032 28.684 29.700 0.026 0.000 0.749 161 E HN 0.527 nan 8.360 nan 0.000 0.450 162 P HA -0.106 nan 4.420 nan 0.000 0.221 162 P C 1.188 178.478 177.300 -0.017 0.000 1.150 162 P CA 1.226 64.324 63.100 -0.002 0.000 0.800 162 P CB 0.059 31.758 31.700 -0.002 0.000 0.787 163 I N -0.024 120.535 120.570 -0.017 0.000 2.286 163 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 163 I C 2.638 178.710 176.117 -0.075 0.000 1.104 163 I CA 1.200 62.475 61.300 -0.041 0.000 1.397 163 I CB -0.858 37.128 38.000 -0.023 0.000 1.072 163 I HN -0.111 nan 8.210 nan 0.000 0.417 164 A N 1.186 123.992 122.820 -0.022 0.000 1.898 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 164 A C 2.014 179.588 177.584 -0.018 0.000 1.181 164 A CA 2.049 54.096 52.037 0.018 0.000 0.620 164 A CB -0.970 18.103 19.000 0.122 0.000 0.819 164 A HN 0.478 nan 8.150 nan 0.000 0.442 165 N N -0.007 118.689 118.700 -0.006 0.000 2.216 165 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 165 N C 1.843 177.326 175.510 -0.046 0.000 1.017 165 N CA 0.883 53.931 53.050 -0.003 0.000 0.861 165 N CB -0.211 38.280 38.487 0.007 0.000 0.986 165 N HN 0.478 nan 8.380 nan 0.000 0.428 166 A N 0.745 123.521 122.820 -0.074 0.000 2.015 166 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 166 A C 2.041 179.538 177.584 -0.145 0.000 1.163 166 A CA 0.897 52.881 52.037 -0.087 0.000 0.646 166 A CB -0.392 18.562 19.000 -0.077 0.000 0.806 166 A HN 0.192 nan 8.150 nan 0.000 0.448 167 L N -1.263 119.795 121.223 -0.274 0.000 2.162 167 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 167 L C 2.404 179.050 176.870 -0.373 0.000 1.086 167 L CA 0.995 55.543 54.840 -0.487 0.000 0.778 167 L CB -0.302 41.103 42.059 -1.091 0.000 0.928 167 L HN 0.292 nan 8.230 nan 0.000 0.446 168 K N 0.037 120.314 120.400 -0.205 0.000 2.218 168 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 168 K C 1.642 178.280 176.600 0.064 0.000 1.046 168 K CA 1.437 57.771 56.287 0.079 0.000 0.933 168 K CB 0.042 32.624 32.500 0.138 0.000 0.728 168 K HN 0.359 nan 8.250 nan 0.000 0.454 169 E N -0.870 119.333 120.200 0.006 0.000 2.460 169 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 169 E C 0.907 177.508 176.600 0.002 0.000 1.011 169 E CA 0.351 56.758 56.400 0.011 0.000 0.912 169 E CB 0.698 30.398 29.700 -0.000 0.000 0.953 169 E HN 0.213 nan 8.360 nan 0.000 0.494 170 S N -0.546 115.147 115.700 -0.012 0.000 2.578 170 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 170 S C -0.058 174.547 174.600 0.008 0.000 0.994 170 S CA -0.609 57.581 58.200 -0.017 0.000 0.956 170 S CB -0.136 63.040 63.200 -0.041 0.000 0.870 170 S HN 0.181 nan 8.310 nan 0.000 0.494 171 Y N 3.085 123.332 120.300 -0.088 0.000 2.365 171 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 171 Y C 0.065 175.928 175.900 -0.062 0.000 1.016 171 Y CA -1.104 56.955 58.100 -0.069 0.000 1.196 171 Y CB 0.365 38.804 38.460 -0.034 0.000 1.167 171 Y HN 0.336 nan 8.280 nan 0.000 0.509 172 A N 5.782 128.206 122.820 -0.661 0.000 2.312 172 A HA 0.349 4.669 4.320 -0.000 0.000 0.326 172 A C 0.896 177.927 177.584 -0.922 0.000 1.172 172 A CA -0.596 51.109 52.037 -0.553 0.000 0.821 172 A CB 0.679 19.500 19.000 -0.298 0.000 1.166 172 A HN 0.902 nan 8.150 nan 0.000 0.493 173 E N 1.079 120.953 120.200 -0.544 0.000 2.110 173 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 173 E C 0.005 176.493 176.600 -0.186 0.000 0.988 173 E CA 1.198 57.390 56.400 -0.346 0.000 0.804 173 E CB 0.118 29.762 29.700 -0.094 0.000 0.745 173 E HN 0.673 nan 8.360 nan 0.000 0.458 174 N N -0.134 118.477 118.700 -0.147 0.000 2.401 174 N HA 0.182 4.922 4.740 -0.000 0.000 0.264 174 N C -0.889 174.599 175.510 -0.036 0.000 1.238 174 N CA -0.034 52.978 53.050 -0.063 0.000 0.889 174 N CB 0.909 39.370 38.487 -0.044 0.000 1.196 174 N HN 0.033 nan 8.380 nan 0.000 0.511 175 A N 0.527 123.302 122.820 -0.075 0.000 2.561 175 A HA 0.269 4.589 4.320 -0.000 0.000 0.234 175 A C 1.116 178.749 177.584 0.082 0.000 1.055 175 A CA -0.070 51.945 52.037 -0.038 0.000 0.756 175 A CB 0.001 18.948 19.000 -0.088 0.000 0.986 175 A HN 0.405 nan 8.150 nan 0.000 0.505 176 S N 1.969 117.702 115.700 0.054 0.000 2.617 176 S HA 0.206 4.676 4.470 -0.000 0.000 0.255 176 S C 1.189 175.819 174.600 0.049 0.000 1.318 176 S CA 0.165 58.427 58.200 0.103 0.000 0.978 176 S CB 0.209 63.434 63.200 0.041 0.000 0.961 176 S HN 1.216 nan 8.310 nan 0.000 0.582 177 L N 1.247 122.478 121.223 0.013 0.000 1.989 177 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 177 L C 2.605 179.349 176.870 -0.210 0.000 1.071 177 L CA 2.624 57.301 54.840 -0.271 0.000 0.749 177 L CB -1.889 40.087 42.059 -0.139 0.000 0.890 177 L HN 0.968 nan 8.230 nan 0.000 0.431 178 T N -0.700 113.793 114.554 -0.101 0.000 2.720 178 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 178 T C 1.632 176.286 174.700 -0.077 0.000 1.037 178 T CA 1.632 63.685 62.100 -0.078 0.000 1.144 178 T CB -0.425 68.416 68.868 -0.044 0.000 0.864 178 T HN 0.463 nan 8.240 nan 0.000 0.444 179 D N 1.068 121.427 120.400 -0.067 0.000 2.123 179 D HA 0.019 4.659 4.640 -0.000 0.000 0.200 179 D C 2.474 178.730 176.300 -0.074 0.000 0.976 179 D CA 1.145 55.109 54.000 -0.061 0.000 0.831 179 D CB -0.110 40.660 40.800 -0.049 0.000 0.974 179 D HN 0.402 nan 8.370 nan 0.000 0.469 180 A N 1.146 123.907 122.820 -0.099 0.000 1.930 180 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 180 A C 2.140 179.660 177.584 -0.107 0.000 1.175 180 A CA 0.796 52.774 52.037 -0.097 0.000 0.627 180 A CB -0.567 18.341 19.000 -0.153 0.000 0.815 180 A HN 0.193 nan 8.150 nan 0.000 0.443 181 L N -0.029 121.110 121.223 -0.141 0.000 2.017 181 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 181 L C 2.445 179.274 176.870 -0.069 0.000 1.073 181 L CA 1.991 56.766 54.840 -0.109 0.000 0.745 181 L CB -0.630 41.360 42.059 -0.115 0.000 0.894 181 L HN 0.351 nan 8.230 nan 0.000 0.432 182 R N -0.590 119.872 120.500 -0.063 0.000 2.081 182 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 182 R C 2.302 178.575 176.300 -0.045 0.000 1.131 182 R CA 1.836 57.908 56.100 -0.047 0.000 0.960 182 R CB -0.509 29.764 30.300 -0.044 0.000 0.856 182 R HN 0.407 nan 8.270 nan 0.000 0.436 183 I N 0.433 120.975 120.570 -0.047 0.000 2.361 183 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 183 I C 2.473 178.560 176.117 -0.050 0.000 1.133 183 I CA 1.142 62.415 61.300 -0.044 0.000 1.413 183 I CB -0.249 37.731 38.000 -0.032 0.000 1.073 183 I HN 0.213 nan 8.210 nan 0.000 0.424 184 A N 0.160 122.953 122.820 -0.045 0.000 1.878 184 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 184 A C 2.371 179.932 177.584 -0.038 0.000 1.192 184 A CA 1.000 53.010 52.037 -0.044 0.000 0.619 184 A CB -0.733 18.248 19.000 -0.032 0.000 0.837 184 A HN 0.178 nan 8.150 nan 0.000 0.446 185 V N 0.153 120.047 119.914 -0.033 0.000 2.343 185 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 185 V C 3.029 179.107 176.094 -0.027 0.000 1.051 185 V CA 1.924 64.209 62.300 -0.025 0.000 1.036 185 V CB -1.220 30.589 31.823 -0.024 0.000 0.654 185 V HN 0.579 nan 8.190 nan 0.000 0.451 186 A N 0.006 122.806 122.820 -0.033 0.000 1.930 186 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 186 A C 2.373 179.934 177.584 -0.038 0.000 1.175 186 A CA 1.824 53.842 52.037 -0.033 0.000 0.627 186 A CB -0.663 18.316 19.000 -0.034 0.000 0.815 186 A HN 0.567 nan 8.150 nan 0.000 0.443 187 A N -0.622 122.167 122.820 -0.051 0.000 2.015 187 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 187 A C 2.050 179.605 177.584 -0.048 0.000 1.163 187 A CA 1.242 53.240 52.037 -0.065 0.000 0.646 187 A CB -0.414 18.523 19.000 -0.104 0.000 0.806 187 A HN 0.469 nan 8.150 nan 0.000 0.448 188 L N -1.467 119.736 121.223 -0.034 0.000 2.209 188 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 188 L C 2.416 179.278 176.870 -0.014 0.000 1.094 188 L CA 0.258 55.086 54.840 -0.019 0.000 0.790 188 L CB -0.263 41.790 42.059 -0.010 0.000 0.932 188 L HN 0.180 nan 8.230 nan 0.000 0.447 189 R N 0.600 121.090 120.500 -0.016 0.000 2.285 189 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 189 R C 1.523 177.815 176.300 -0.012 0.000 1.068 189 R CA 0.829 56.922 56.100 -0.012 0.000 1.004 189 R CB -0.441 29.851 30.300 -0.014 0.000 0.873 189 R HN 0.221 nan 8.270 nan 0.000 0.467 190 A N 0.374 123.184 122.820 -0.017 0.000 2.359 190 A HA 0.408 4.728 4.320 -0.000 0.000 0.240 190 A C 0.619 178.197 177.584 -0.010 0.000 1.306 190 A CA 0.580 52.608 52.037 -0.016 0.000 0.898 190 A CB 0.011 18.996 19.000 -0.024 0.000 0.956 190 A HN 0.316 nan 8.150 nan 0.000 0.497 204 G N -0.588 108.212 108.800 0.000 0.000 2.702 204 G HA2 0.501 4.461 3.960 -0.000 0.000 0.254 204 G HA3 0.501 4.461 3.960 -0.000 0.000 0.254 204 G C 0.942 175.844 174.900 0.002 0.000 1.380 204 G CA -0.040 45.060 45.100 -0.001 0.000 1.042 204 G HN -0.053 nan 8.290 nan 0.000 0.557 205 V N 0.869 120.784 119.914 0.001 0.000 2.490 205 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 205 V C 3.080 179.178 176.094 0.008 0.000 1.061 205 V CA 2.354 64.656 62.300 0.004 0.000 1.064 205 V CB -0.754 31.070 31.823 0.002 0.000 0.670 205 V HN 0.733 nan 8.190 nan 0.000 0.461 206 A N -1.121 121.703 122.820 0.007 0.000 2.208 206 A HA 0.022 4.342 4.320 -0.000 0.000 0.209 206 A C 2.149 179.739 177.584 0.010 0.000 1.161 206 A CA 1.271 53.312 52.037 0.008 0.000 0.782 206 A CB -0.133 18.869 19.000 0.004 0.000 0.816 206 A HN 0.478 nan 8.150 nan 0.000 0.477 207 S N -0.868 114.838 115.700 0.011 0.000 2.559 207 S HA 0.438 4.908 4.470 -0.000 0.000 0.226 207 S C 0.045 174.657 174.600 0.020 0.000 1.000 207 S CA -0.244 57.964 58.200 0.014 0.000 0.948 207 S CB 0.048 63.255 63.200 0.010 0.000 0.870 207 S HN 0.382 nan 8.310 nan 0.000 0.497 208 L N 1.493 122.729 121.223 0.021 0.000 2.362 208 L HA 0.568 4.908 4.340 -0.000 0.000 0.271 208 L C -0.386 176.506 176.870 0.037 0.000 1.002 208 L CA -0.452 54.404 54.840 0.027 0.000 0.818 208 L CB 2.262 44.332 42.059 0.019 0.000 1.298 208 L HN 0.051 nan 8.230 nan 0.000 0.420 209 E N 2.107 122.338 120.200 0.051 0.000 2.155 209 E HA 0.570 4.920 4.350 -0.000 0.000 0.264 209 E C -1.795 174.848 176.600 0.072 0.000 0.886 209 E CA -0.494 55.946 56.400 0.067 0.000 0.752 209 E CB 2.090 31.842 29.700 0.087 0.000 1.133 209 E HN 0.300 nan 8.360 nan 0.000 0.414 210 V N 2.572 122.522 119.914 0.060 0.000 2.709 210 V HA 0.873 4.993 4.120 -0.000 0.000 0.308 210 V C -0.628 175.485 176.094 0.031 0.000 1.062 210 V CA -0.519 61.814 62.300 0.055 0.000 0.901 210 V CB 1.591 33.423 31.823 0.015 0.000 1.003 210 V HN 0.800 nan 8.190 nan 0.000 0.425 211 A N 3.562 126.416 122.820 0.056 0.000 2.604 211 A HA 0.944 5.264 4.320 -0.000 0.000 0.295 211 A C -1.106 176.502 177.584 0.040 0.000 1.067 211 A CA -0.406 51.581 52.037 -0.082 0.000 0.683 211 A CB 2.097 20.915 19.000 -0.302 0.000 1.281 211 A HN 1.633 nan 8.150 nan 0.000 0.407 212 V N -1.152 118.702 119.914 -0.100 0.000 2.960 212 V HA 0.798 4.918 4.120 -0.000 0.000 0.315 212 V C -0.606 175.522 176.094 0.056 0.000 1.087 212 V CA -0.884 61.446 62.300 0.050 0.000 0.982 212 V CB 1.776 33.665 31.823 0.109 0.000 1.039 212 V HN 0.787 nan 8.190 nan 0.000 0.437 213 L N 2.519 123.850 121.223 0.179 0.000 2.321 213 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 213 L C -0.432 176.513 176.870 0.126 0.000 1.050 213 L CA -0.199 54.768 54.840 0.212 0.000 0.893 213 L CB 0.790 43.006 42.059 0.261 0.000 1.272 213 L HN 0.802 nan 8.230 nan 0.000 0.435 214 D N 2.572 123.037 120.400 0.108 0.000 2.352 214 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 214 D C 1.001 177.341 176.300 0.066 0.000 1.224 214 D CA -0.060 53.989 54.000 0.082 0.000 0.879 214 D CB 1.804 42.656 40.800 0.086 0.000 1.057 214 D HN 0.526 nan 8.370 nan 0.000 0.491 215 A N 4.149 126.984 122.820 0.025 0.000 2.216 215 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 215 A C 1.792 179.450 177.584 0.123 0.000 1.160 215 A CA 0.766 52.831 52.037 0.047 0.000 0.725 215 A CB -0.361 18.631 19.000 -0.012 0.000 0.784 215 A HN 0.588 nan 8.150 nan 0.000 0.472 216 N N -0.615 118.161 118.700 0.126 0.000 2.336 216 N HA 0.014 4.754 4.740 -0.000 0.000 0.189 216 N C 0.320 175.957 175.510 0.212 0.000 1.113 216 N CA -0.042 53.141 53.050 0.222 0.000 0.858 216 N CB 0.102 38.675 38.487 0.144 0.000 0.970 216 N HN 0.112 nan 8.380 nan 0.000 0.471 217 R N 0.620 121.186 120.500 0.111 0.000 2.490 217 R HA 0.176 4.516 4.340 -0.000 0.000 0.280 217 R C -1.582 174.652 176.300 -0.110 0.000 1.077 217 R CA -1.744 54.353 56.100 -0.004 0.000 1.065 217 R CB 0.186 30.500 30.300 0.024 0.000 1.003 217 R HN 0.121 nan 8.270 nan 0.000 0.470 218 P HA -0.055 nan 4.420 nan 0.000 0.215 218 P C 0.878 178.116 177.300 -0.103 0.000 1.157 218 P CA 1.402 64.230 63.100 -0.454 0.000 0.863 218 P CB 0.394 31.829 31.700 -0.442 0.000 0.787 219 R N -1.968 118.501 120.500 -0.051 0.000 2.610 219 R HA 0.217 4.557 4.340 -0.000 0.000 0.171 219 R C 0.275 176.582 176.300 0.011 0.000 0.892 219 R CA -0.051 56.054 56.100 0.008 0.000 1.086 219 R CB 0.583 30.883 30.300 -0.002 0.000 1.320 219 R HN -0.092 nan 8.270 nan 0.000 0.582 220 R N 0.858 121.363 120.500 0.008 0.000 2.196 220 R HA 0.310 4.650 4.340 -0.000 0.000 0.340 220 R C 0.238 176.588 176.300 0.084 0.000 1.043 220 R CA 0.180 56.305 56.100 0.042 0.000 0.883 220 R CB 1.653 31.976 30.300 0.037 0.000 1.078 220 R HN 0.314 nan 8.270 nan 0.000 0.462 221 A N 4.372 127.265 122.820 0.122 0.000 2.021 221 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 221 A C 0.536 178.237 177.584 0.196 0.000 1.163 221 A CA 0.246 52.368 52.037 0.141 0.000 0.676 221 A CB 0.019 19.102 19.000 0.138 0.000 0.818 221 A HN 0.633 nan 8.150 nan 0.000 0.453 222 F N 1.392 121.404 119.950 0.104 0.000 2.543 222 F HA 0.395 4.921 4.527 -0.000 0.000 0.375 222 F C 0.719 176.580 175.800 0.102 0.000 1.075 222 F CA 0.278 58.357 58.000 0.131 0.000 1.225 222 F CB 0.290 39.364 39.000 0.123 0.000 1.099 222 F HN 0.062 nan 8.300 nan 0.000 0.561 223 R N 6.101 126.356 120.500 -0.409 0.000 2.533 223 R HA 0.345 4.685 4.340 -0.000 0.000 0.288 223 R C -0.961 175.101 176.300 -0.397 0.000 1.039 223 R CA -0.937 55.024 56.100 -0.232 0.000 0.909 223 R CB 1.630 31.878 30.300 -0.087 0.000 1.195 223 R HN 0.729 nan 8.270 nan 0.000 0.438 224 R N 3.595 123.968 120.500 -0.212 0.000 2.357 224 R HA 0.386 4.726 4.340 -0.000 0.000 0.296 224 R C -0.175 176.087 176.300 -0.063 0.000 1.052 224 R CA -0.245 55.776 56.100 -0.132 0.000 0.988 224 R CB 0.946 31.254 30.300 0.014 0.000 1.025 224 R HN 0.442 nan 8.270 nan 0.000 0.469 225 I N 3.443 123.982 120.570 -0.052 0.000 2.337 225 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 225 I C 0.358 176.470 176.117 -0.008 0.000 1.041 225 I CA -0.276 61.007 61.300 -0.029 0.000 1.199 225 I CB 1.242 39.219 38.000 -0.038 0.000 1.370 225 I HN 0.674 nan 8.210 nan 0.000 0.470 226 T N 1.327 115.881 114.554 0.001 0.000 2.883 226 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 226 T C 0.798 175.502 174.700 0.006 0.000 1.041 226 T CA -0.100 62.006 62.100 0.010 0.000 1.007 226 T CB 1.658 70.538 68.868 0.020 0.000 1.220 226 T HN 0.765 nan 8.240 nan 0.000 0.552 227 G N 1.589 110.394 108.800 0.008 0.000 2.661 227 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.327 227 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.327 227 G C 1.334 176.236 174.900 0.002 0.000 1.320 227 G CA 2.201 47.305 45.100 0.006 0.000 0.997 227 G HN 1.959 nan 8.290 nan 0.000 0.543 228 S N 0.144 115.845 115.700 0.002 0.000 2.399 228 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 228 S C 2.625 177.224 174.600 -0.002 0.000 1.022 228 S CA 2.218 60.418 58.200 0.000 0.000 0.983 228 S CB -0.599 62.602 63.200 0.001 0.000 0.803 228 S HN 1.930 nan 8.310 nan 0.000 0.480 229 A N 1.314 124.133 122.820 -0.002 0.000 2.015 229 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 229 A C 2.139 179.717 177.584 -0.010 0.000 1.163 229 A CA 1.228 53.263 52.037 -0.005 0.000 0.646 229 A CB -0.588 18.410 19.000 -0.003 0.000 0.806 229 A HN 0.494 nan 8.150 nan 0.000 0.448 230 L N -1.090 120.127 121.223 -0.009 0.000 2.270 230 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 230 L C 2.205 179.067 176.870 -0.014 0.000 1.104 230 L CA 1.548 56.380 54.840 -0.014 0.000 0.804 230 L CB -0.466 41.588 42.059 -0.009 0.000 0.937 230 L HN 0.295 nan 8.230 nan 0.000 0.450 231 Q N -0.056 119.738 119.800 -0.009 0.000 2.084 231 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 231 Q C 2.227 178.220 176.000 -0.011 0.000 0.978 231 Q CA 1.685 57.483 55.803 -0.009 0.000 0.844 231 Q CB -0.353 28.381 28.738 -0.005 0.000 0.898 231 Q HN 0.654 nan 8.270 nan 0.000 0.426 232 A N 0.198 123.011 122.820 -0.011 0.000 2.015 232 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 232 A C 1.888 179.462 177.584 -0.016 0.000 1.163 232 A CA 0.876 52.907 52.037 -0.011 0.000 0.646 232 A CB -0.297 18.698 19.000 -0.008 0.000 0.806 232 A HN 0.320 nan 8.150 nan 0.000 0.448 233 L N -1.210 120.000 121.223 -0.021 0.000 2.640 233 L HA 0.267 4.607 4.340 -0.000 0.000 0.230 233 L C 0.202 177.052 176.870 -0.033 0.000 1.123 233 L CA -0.309 54.513 54.840 -0.031 0.000 0.900 233 L CB 0.159 42.193 42.059 -0.041 0.000 1.146 233 L HN 0.238 nan 8.230 nan 0.000 0.484 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502