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 3ime_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAFHPGELNV YSAPGDVADV SRALRLTGRR VMLVPTMGAL HEGHLALVRA DATA SEQUENCE AKRVPGSVVV VSIFVNPMQF GAGGDLDAYP RTPDDDLAQL RAEGVEIAFT DATA SEQUENCE PTTAAMYPDG LRTTVQPGPL AAELEGGPRP THFAGVLTVV LKLLQIVRPD DATA SEQUENCE RVFFGEKDYQ QLVLIRQLVA DFNLDVAVVG VPTVREADGL AMSSRNRYLD DATA SEQUENCE PAQRAAAVAL SAALTAAAHA ATAGAQAALD AARAVLDAAP GVAVDYLELR DATA SEQUENCE DIGLGXXXXN GSGRLLVAAR LGTTRLLDNI AIEIGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.345 177.300 0.076 0.000 1.155 4 P CA 0.000 63.140 63.100 0.066 0.000 0.800 4 P CB 0.000 31.740 31.700 0.067 0.000 0.726 5 A N 1.114 123.987 122.820 0.088 0.000 2.445 5 A HA 0.555 4.844 4.320 -0.051 0.000 0.242 5 A C -0.815 176.769 177.584 0.001 0.000 1.075 5 A CA -0.056 51.949 52.037 -0.052 0.000 0.777 5 A CB 0.024 18.907 19.000 -0.195 0.000 1.013 5 A HN 0.510 nan 8.150 nan 0.000 0.493 6 F N 3.263 123.047 119.950 -0.276 0.000 2.500 6 F HA 0.359 4.856 4.527 -0.051 0.000 0.349 6 F C -0.481 175.162 175.800 -0.261 0.000 1.127 6 F CA -0.639 57.258 58.000 -0.171 0.000 0.998 6 F CB 1.031 40.019 39.000 -0.020 0.000 1.237 6 F HN 0.614 nan 8.300 nan 0.000 0.439 7 H N 6.591 125.408 119.070 -0.422 0.000 2.820 7 H HA 0.292 4.818 4.556 -0.051 0.000 0.278 7 H C -2.427 172.498 175.328 -0.673 0.000 1.142 7 H CA -2.143 53.660 56.048 -0.407 0.000 1.346 7 H CB 0.358 29.989 29.762 -0.219 0.000 1.438 7 H HN 0.357 nan 8.280 nan 0.000 0.473 8 P HA 0.043 nan 4.420 nan 0.000 0.269 8 P C 1.093 178.285 177.300 -0.180 0.000 1.215 8 P CA 0.395 63.264 63.100 -0.386 0.000 0.780 8 P CB 0.683 32.339 31.700 -0.074 0.000 0.898 9 G N 0.047 108.783 108.800 -0.106 0.000 2.168 9 G HA2 -0.247 3.682 3.960 -0.051 0.000 0.257 9 G HA3 -0.247 3.682 3.960 -0.051 0.000 0.257 9 G C -0.133 174.728 174.900 -0.066 0.000 0.997 9 G CA 0.127 45.196 45.100 -0.052 0.000 0.708 9 G HN 0.605 nan 8.290 nan 0.000 0.520 10 E N -1.436 118.699 120.200 -0.109 0.000 2.393 10 E HA 0.569 4.889 4.350 -0.051 0.000 0.273 10 E C -0.948 175.600 176.600 -0.087 0.000 0.918 10 E CA -1.298 55.047 56.400 -0.092 0.000 0.773 10 E CB 1.860 31.503 29.700 -0.096 0.000 1.275 10 E HN 0.094 nan 8.360 nan 0.000 0.451 11 L N 2.614 123.803 121.223 -0.057 0.000 2.315 11 L HA 0.214 4.523 4.340 -0.051 0.000 0.283 11 L C -0.799 176.028 176.870 -0.073 0.000 1.089 11 L CA -0.051 54.765 54.840 -0.041 0.000 0.833 11 L CB 0.010 42.053 42.059 -0.026 0.000 1.170 11 L HN 0.360 nan 8.230 nan 0.000 0.442 12 N N 4.841 123.493 118.700 -0.081 0.000 2.422 12 N HA 0.281 4.991 4.740 -0.051 0.000 0.266 12 N C -1.149 174.134 175.510 -0.380 0.000 1.007 12 N CA -0.382 52.537 53.050 -0.218 0.000 0.941 12 N CB 2.071 40.493 38.487 -0.108 0.000 1.115 12 N HN 0.320 nan 8.380 nan 0.000 0.492 13 V N 3.910 123.565 119.914 -0.432 0.000 2.328 13 V HA 0.333 4.423 4.120 -0.051 0.000 0.278 13 V C -0.876 174.969 176.094 -0.416 0.000 1.021 13 V CA -0.616 61.507 62.300 -0.295 0.000 0.838 13 V CB -0.324 31.431 31.823 -0.114 0.000 0.999 13 V HN 0.454 nan 8.190 nan 0.000 0.447 14 Y N 2.013 122.403 120.300 0.150 0.000 2.393 14 Y HA 0.465 4.984 4.550 -0.052 0.000 0.341 14 Y C 1.208 177.240 175.900 0.221 0.000 0.988 14 Y CA -0.680 57.522 58.100 0.171 0.000 1.078 14 Y CB 2.250 40.815 38.460 0.175 0.000 1.203 14 Y HN 0.481 nan 8.280 nan 0.000 0.453 15 S N 0.933 116.815 115.700 0.303 0.000 2.514 15 S HA 0.310 4.750 4.470 -0.051 0.000 0.223 15 S C 0.617 175.349 174.600 0.221 0.000 1.046 15 S CA 0.080 58.383 58.200 0.172 0.000 0.914 15 S CB 0.250 63.504 63.200 0.089 0.000 0.807 15 S HN 0.689 nan 8.310 nan 0.000 0.497 16 A N 2.348 125.323 122.820 0.257 0.000 2.328 16 A HA 0.558 4.847 4.320 -0.051 0.000 0.284 16 A C -1.796 175.929 177.584 0.236 0.000 1.160 16 A CA -1.463 50.691 52.037 0.195 0.000 0.818 16 A CB 0.346 19.414 19.000 0.112 0.000 1.087 16 A HN 0.057 nan 8.150 nan 0.000 0.504 17 P HA -0.153 nan 4.420 nan 0.000 0.216 17 P C 1.749 178.988 177.300 -0.101 0.000 1.153 17 P CA 2.033 65.160 63.100 0.046 0.000 0.858 17 P CB 0.185 31.916 31.700 0.052 0.000 0.789 18 G N -0.328 108.439 108.800 -0.054 0.000 2.440 18 G HA2 -0.255 3.674 3.960 -0.051 0.000 0.218 18 G HA3 -0.255 3.674 3.960 -0.051 0.000 0.218 18 G C 1.225 176.044 174.900 -0.135 0.000 1.154 18 G CA 1.025 46.074 45.100 -0.086 0.000 0.767 18 G HN 0.185 nan 8.290 nan 0.000 0.552 19 D N -0.152 120.177 120.400 -0.119 0.000 2.084 19 D HA -0.070 4.539 4.640 -0.051 0.000 0.196 19 D C 2.617 178.628 176.300 -0.481 0.000 0.985 19 D CA 0.635 54.505 54.000 -0.216 0.000 0.826 19 D CB -0.731 40.028 40.800 -0.068 0.000 0.978 19 D HN 0.100 nan 8.370 nan 0.000 0.456 20 V N 0.812 120.456 119.914 -0.450 0.000 2.407 20 V HA -0.229 3.861 4.120 -0.051 0.000 0.248 20 V C 2.201 178.026 176.094 -0.449 0.000 1.055 20 V CA 1.996 63.969 62.300 -0.546 0.000 1.049 20 V CB -0.495 30.981 31.823 -0.579 0.000 0.662 20 V HN 0.203 nan 8.190 nan 0.000 0.455 21 A N -0.507 122.091 122.820 -0.370 0.000 1.902 21 A HA -0.219 4.070 4.320 -0.051 0.000 0.217 21 A C 1.948 179.389 177.584 -0.238 0.000 1.181 21 A CA 1.957 53.828 52.037 -0.278 0.000 0.623 21 A CB -0.613 18.256 19.000 -0.218 0.000 0.818 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 D N -0.130 120.126 120.400 -0.239 0.000 2.097 22 D HA -0.098 4.511 4.640 -0.051 0.000 0.197 22 D C 2.144 178.301 176.300 -0.238 0.000 0.984 22 D CA 1.570 55.447 54.000 -0.205 0.000 0.826 22 D CB -0.615 40.082 40.800 -0.172 0.000 0.973 22 D HN 0.223 nan 8.370 nan 0.000 0.460 23 V N 0.749 120.464 119.914 -0.333 0.000 2.295 23 V HA -0.237 3.852 4.120 -0.051 0.000 0.246 23 V C 2.604 178.495 176.094 -0.339 0.000 1.049 23 V CA 1.824 63.908 62.300 -0.360 0.000 1.024 23 V CB -0.803 30.735 31.823 -0.476 0.000 0.648 23 V HN 0.167 nan 8.190 nan 0.000 0.447 24 S N -0.425 115.090 115.700 -0.309 0.000 2.368 24 S HA -0.323 4.117 4.470 -0.051 0.000 0.226 24 S C 2.274 176.758 174.600 -0.195 0.000 1.044 24 S CA 2.384 60.439 58.200 -0.241 0.000 1.062 24 S CB -0.383 62.687 63.200 -0.217 0.000 0.931 24 S HN 0.578 nan 8.310 nan 0.000 0.440 25 R N 0.425 120.818 120.500 -0.178 0.000 2.075 25 R HA -0.027 4.282 4.340 -0.051 0.000 0.232 25 R C 2.394 178.616 176.300 -0.129 0.000 1.126 25 R CA 1.389 57.407 56.100 -0.135 0.000 0.963 25 R CB -0.709 29.516 30.300 -0.124 0.000 0.858 25 R HN 0.437 nan 8.270 nan 0.000 0.435 26 A N 1.366 124.095 122.820 -0.151 0.000 1.877 26 A HA -0.129 4.160 4.320 -0.051 0.000 0.216 26 A C 2.255 179.754 177.584 -0.142 0.000 1.186 26 A CA 1.209 53.166 52.037 -0.134 0.000 0.620 26 A CB -0.575 18.341 19.000 -0.139 0.000 0.822 26 A HN 0.362 nan 8.150 nan 0.000 0.443 27 L N -1.267 119.835 121.223 -0.201 0.000 2.131 27 L HA -0.143 4.166 4.340 -0.051 0.000 0.210 27 L C 2.780 179.578 176.870 -0.120 0.000 1.092 27 L CA 1.484 56.207 54.840 -0.196 0.000 0.759 27 L CB -0.338 41.542 42.059 -0.298 0.000 0.903 27 L HN 0.455 nan 8.230 nan 0.000 0.435 28 R N 0.508 120.943 120.500 -0.109 0.000 2.073 28 R HA -0.087 4.222 4.340 -0.051 0.000 0.229 28 R C 2.145 178.411 176.300 -0.057 0.000 1.120 28 R CA 0.986 57.041 56.100 -0.074 0.000 0.967 28 R CB -0.115 30.141 30.300 -0.073 0.000 0.862 28 R HN 0.299 nan 8.270 nan 0.000 0.436 29 L N 0.923 122.109 121.223 -0.062 0.000 2.642 29 L HA -0.063 4.246 4.340 -0.051 0.000 0.236 29 L C 1.673 178.519 176.870 -0.039 0.000 1.169 29 L CA 1.302 56.114 54.840 -0.047 0.000 0.851 29 L CB -0.353 41.676 42.059 -0.050 0.000 0.968 29 L HN 0.388 nan 8.230 nan 0.000 0.453 30 T N -4.499 110.029 114.554 -0.043 0.000 3.134 30 T HA 0.354 4.674 4.350 -0.051 0.000 0.260 30 T C 1.322 176.010 174.700 -0.019 0.000 1.027 30 T CA 0.385 62.468 62.100 -0.028 0.000 0.913 30 T CB 0.860 69.712 68.868 -0.027 0.000 1.046 30 T HN 0.416 nan 8.240 nan 0.000 0.553 31 G N 1.954 110.741 108.800 -0.023 0.000 2.217 31 G HA2 -0.222 3.707 3.960 -0.051 0.000 0.246 31 G HA3 -0.222 3.707 3.960 -0.051 0.000 0.246 31 G C 0.264 175.157 174.900 -0.011 0.000 0.990 31 G CA -0.318 44.774 45.100 -0.013 0.000 0.627 31 G HN 0.646 nan 8.290 nan 0.000 0.522 32 R N 0.582 121.070 120.500 -0.020 0.000 2.594 32 R HA 0.426 4.735 4.340 -0.051 0.000 0.272 32 R C 0.324 176.614 176.300 -0.018 0.000 1.074 32 R CA -0.251 55.840 56.100 -0.015 0.000 1.105 32 R CB 0.498 30.783 30.300 -0.025 0.000 1.008 32 R HN 0.308 nan 8.270 nan 0.000 0.472 33 R N 1.337 121.837 120.500 -0.000 0.000 2.229 33 R HA 0.239 4.548 4.340 -0.051 0.000 0.332 33 R C -0.514 175.795 176.300 0.015 0.000 0.989 33 R CA -0.579 55.526 56.100 0.009 0.000 0.842 33 R CB 1.403 31.719 30.300 0.026 0.000 1.119 33 R HN 0.262 nan 8.270 nan 0.000 0.456 34 V N 5.836 125.752 119.914 0.004 0.000 2.405 34 V HA 0.124 4.213 4.120 -0.051 0.000 0.264 34 V C 0.476 176.603 176.094 0.055 0.000 1.048 34 V CA 0.091 62.393 62.300 0.004 0.000 0.966 34 V CB 0.859 32.662 31.823 -0.033 0.000 1.015 34 V HN 0.610 nan 8.190 nan 0.000 0.477 35 M N 6.123 125.768 119.600 0.075 0.000 2.264 35 M HA 0.504 4.953 4.480 -0.051 0.000 0.352 35 M C -0.710 175.663 176.300 0.123 0.000 1.173 35 M CA -0.711 54.685 55.300 0.159 0.000 1.075 35 M CB 1.330 33.992 32.600 0.105 0.000 1.621 35 M HN 0.493 nan 8.290 nan 0.000 0.457 36 L N 4.148 125.486 121.223 0.192 0.000 2.356 36 L HA 0.657 4.966 4.340 -0.051 0.000 0.277 36 L C -1.234 175.709 176.870 0.122 0.000 0.996 36 L CA -0.420 54.490 54.840 0.117 0.000 0.822 36 L CB 1.736 43.840 42.059 0.075 0.000 1.256 36 L HN 0.454 nan 8.230 nan 0.000 0.413 37 V N 6.114 126.050 119.914 0.037 0.000 2.305 37 V HA 0.425 4.515 4.120 -0.051 0.000 0.275 37 V C -2.318 173.760 176.094 -0.026 0.000 1.020 37 V CA -1.370 60.912 62.300 -0.029 0.000 0.811 37 V CB 1.044 32.846 31.823 -0.034 0.000 1.031 37 V HN 0.692 nan 8.190 nan 0.000 0.439 38 P HA 0.314 nan 4.420 nan 0.000 0.276 38 P C 0.030 177.380 177.300 0.083 0.000 1.264 38 P CA 0.306 63.427 63.100 0.035 0.000 0.769 38 P CB 0.726 32.473 31.700 0.077 0.000 0.840 39 T N -0.146 114.474 114.554 0.111 0.000 2.907 39 T HA 0.520 4.840 4.350 -0.051 0.000 0.290 39 T C 0.530 175.290 174.700 0.099 0.000 1.066 39 T CA -0.887 61.282 62.100 0.115 0.000 1.012 39 T CB 1.138 69.987 68.868 -0.032 0.000 1.184 39 T HN 0.131 nan 8.240 nan 0.000 0.522 40 M N 1.490 121.145 119.600 0.092 0.000 2.549 40 M HA 0.320 4.769 4.480 -0.051 0.000 0.273 40 M C 1.263 177.607 176.300 0.074 0.000 1.213 40 M CA 0.186 55.508 55.300 0.036 0.000 0.976 40 M CB -0.513 32.037 32.600 -0.082 0.000 1.457 40 M HN 1.212 nan 8.290 nan 0.000 0.485 41 G N 1.277 110.070 108.800 -0.012 0.000 2.598 41 G HA2 -0.177 3.753 3.960 -0.051 0.000 0.244 41 G HA3 -0.177 3.753 3.960 -0.051 0.000 0.244 41 G C 0.253 175.137 174.900 -0.027 0.000 1.302 41 G CA -0.082 44.996 45.100 -0.038 0.000 0.903 41 G HN 1.039 nan 8.290 nan 0.000 0.575 42 A N -1.855 120.978 122.820 0.021 0.000 2.511 42 A HA -0.054 4.236 4.320 -0.051 0.000 0.297 42 A C 0.877 178.448 177.584 -0.022 0.000 1.476 42 A CA 1.790 53.847 52.037 0.033 0.000 0.757 42 A CB -1.967 17.084 19.000 0.084 0.000 1.072 42 A HN 1.815 nan 8.150 nan 0.000 0.413 43 L N 0.483 121.617 121.223 -0.148 0.000 2.485 43 L HA 0.512 4.821 4.340 -0.051 0.000 0.275 43 L C 0.882 177.789 176.870 0.062 0.000 1.207 43 L CA 0.394 55.106 54.840 -0.212 0.000 0.855 43 L CB 0.183 42.121 42.059 -0.202 0.000 1.114 43 L HN 0.862 nan 8.230 nan 0.000 0.485 44 H N -1.297 117.938 119.070 0.276 0.000 2.943 44 H HA 0.261 4.786 4.556 -0.051 0.000 0.323 44 H C 0.253 175.669 175.328 0.147 0.000 1.296 44 H CA -0.961 55.185 56.048 0.162 0.000 1.155 44 H CB 0.654 30.496 29.762 0.134 0.000 1.882 44 H HN 0.435 nan 8.280 nan 0.000 0.553 45 E N 0.356 120.746 120.200 0.317 0.000 2.209 45 E HA -0.098 4.221 4.350 -0.051 0.000 0.196 45 E C 2.042 178.761 176.600 0.197 0.000 0.993 45 E CA 1.987 58.504 56.400 0.195 0.000 0.819 45 E CB -0.793 28.983 29.700 0.128 0.000 0.745 45 E HN 0.804 nan 8.360 nan 0.000 0.477 46 G N -0.951 108.079 108.800 0.384 0.000 2.422 46 G HA2 -0.292 3.638 3.960 -0.051 0.000 0.218 46 G HA3 -0.292 3.638 3.960 -0.051 0.000 0.218 46 G C 1.088 175.936 174.900 -0.087 0.000 1.146 46 G CA 1.147 46.352 45.100 0.175 0.000 0.769 46 G HN 0.421 nan 8.290 nan 0.000 0.547 47 H N 0.017 118.988 119.070 -0.166 0.000 2.357 47 H HA 0.129 4.654 4.556 -0.052 0.000 0.301 47 H C 2.612 177.903 175.328 -0.062 0.000 1.082 47 H CA 0.933 56.899 56.048 -0.136 0.000 1.342 47 H CB -0.094 29.537 29.762 -0.219 0.000 1.389 47 H HN 0.197 nan 8.280 nan 0.000 0.511 48 L N 0.052 121.320 121.223 0.075 0.000 2.079 48 L HA -0.194 4.116 4.340 -0.051 0.000 0.210 48 L C 2.698 179.578 176.870 0.018 0.000 1.081 48 L CA 0.924 55.788 54.840 0.039 0.000 0.752 48 L CB -0.644 41.443 42.059 0.046 0.000 0.896 48 L HN 0.381 nan 8.230 nan 0.000 0.433 49 A N 0.332 123.170 122.820 0.030 0.000 1.933 49 A HA -0.167 4.122 4.320 -0.051 0.000 0.218 49 A C 2.264 179.850 177.584 0.004 0.000 1.175 49 A CA 1.299 53.351 52.037 0.025 0.000 0.628 49 A CB -0.583 18.445 19.000 0.047 0.000 0.814 49 A HN 0.354 nan 8.150 nan 0.000 0.444 50 L N -0.583 120.643 121.223 0.004 0.000 2.012 50 L HA -0.188 4.121 4.340 -0.051 0.000 0.210 50 L C 2.563 179.316 176.870 -0.195 0.000 1.073 50 L CA 1.377 56.199 54.840 -0.030 0.000 0.748 50 L CB -0.837 41.235 42.059 0.022 0.000 0.891 50 L HN 0.256 nan 8.230 nan 0.000 0.431 51 V N 0.030 119.865 119.914 -0.131 0.000 2.287 51 V HA -0.302 3.787 4.120 -0.051 0.000 0.248 51 V C 2.629 178.615 176.094 -0.180 0.000 1.053 51 V CA 1.867 64.069 62.300 -0.163 0.000 1.027 51 V CB -0.663 31.115 31.823 -0.075 0.000 0.646 51 V HN 0.426 nan 8.190 nan 0.000 0.447 52 R N 0.229 120.663 120.500 -0.110 0.000 2.105 52 R HA -0.135 4.174 4.340 -0.051 0.000 0.239 52 R C 2.419 178.658 176.300 -0.102 0.000 1.135 52 R CA 1.486 57.537 56.100 -0.082 0.000 0.967 52 R CB -0.664 29.617 30.300 -0.032 0.000 0.861 52 R HN 0.547 nan 8.270 nan 0.000 0.442 53 A N 1.181 123.923 122.820 -0.129 0.000 1.902 53 A HA -0.113 4.176 4.320 -0.051 0.000 0.217 53 A C 2.350 179.788 177.584 -0.243 0.000 1.181 53 A CA 1.724 53.705 52.037 -0.093 0.000 0.623 53 A CB -0.618 18.405 19.000 0.039 0.000 0.818 53 A HN 0.405 nan 8.150 nan 0.000 0.443 54 A N -0.778 121.639 122.820 -0.672 0.000 1.929 54 A HA -0.055 4.234 4.320 -0.051 0.000 0.216 54 A C 2.104 179.541 177.584 -0.245 0.000 1.176 54 A CA 1.458 53.054 52.037 -0.735 0.000 0.628 54 A CB -0.322 18.056 19.000 -1.036 0.000 0.816 54 A HN 0.367 nan 8.150 nan 0.000 0.444 55 K N -0.025 120.264 120.400 -0.185 0.000 2.147 55 K HA -0.168 4.121 4.320 -0.051 0.000 0.205 55 K C 1.936 178.514 176.600 -0.036 0.000 1.049 55 K CA 1.682 57.921 56.287 -0.080 0.000 0.936 55 K CB -0.114 32.349 32.500 -0.062 0.000 0.722 55 K HN 0.690 nan 8.250 nan 0.000 0.446 56 R N -0.201 120.281 120.500 -0.031 0.000 2.310 56 R HA 0.094 4.404 4.340 -0.051 0.000 0.202 56 R C 0.386 176.703 176.300 0.029 0.000 0.933 56 R CA 0.015 56.118 56.100 0.005 0.000 1.054 56 R CB -0.230 30.076 30.300 0.011 0.000 0.985 56 R HN -0.246 nan 8.270 nan 0.000 0.489 57 V N 3.768 123.706 119.914 0.040 0.000 2.439 57 V HA 0.169 4.258 4.120 -0.051 0.000 0.271 57 V C -2.052 174.069 176.094 0.046 0.000 1.040 57 V CA -1.805 60.535 62.300 0.068 0.000 1.002 57 V CB 0.673 32.568 31.823 0.120 0.000 1.000 57 V HN 0.137 nan 8.190 nan 0.000 0.477 58 P HA 0.144 nan 4.420 nan 0.000 0.260 58 P C 0.964 178.282 177.300 0.030 0.000 1.185 58 P CA 1.430 64.549 63.100 0.031 0.000 0.763 58 P CB 0.333 32.050 31.700 0.028 0.000 0.776 59 G N 2.190 111.007 108.800 0.027 0.000 2.176 59 G HA2 -0.241 3.688 3.960 -0.051 0.000 0.253 59 G HA3 -0.241 3.688 3.960 -0.051 0.000 0.253 59 G C 0.316 175.233 174.900 0.028 0.000 0.979 59 G CA 0.137 45.252 45.100 0.026 0.000 0.641 59 G HN 0.748 nan 8.290 nan 0.000 0.530 60 S N -0.939 114.779 115.700 0.031 0.000 2.560 60 S HA 0.547 4.986 4.470 -0.051 0.000 0.284 60 S C 0.242 174.862 174.600 0.033 0.000 1.327 60 S CA 0.106 58.324 58.200 0.031 0.000 1.055 60 S CB 2.416 65.630 63.200 0.023 0.000 0.868 60 S HN 1.634 nan 8.310 nan 0.000 0.506 61 V N 3.787 123.718 119.914 0.029 0.000 2.487 61 V HA 0.545 4.635 4.120 -0.051 0.000 0.298 61 V C -0.712 175.403 176.094 0.034 0.000 1.028 61 V CA -0.756 61.571 62.300 0.046 0.000 0.860 61 V CB 1.661 33.496 31.823 0.020 0.000 0.991 61 V HN 0.903 nan 8.190 nan 0.000 0.427 62 V N 7.340 127.280 119.914 0.044 0.000 2.407 62 V HA 0.445 4.535 4.120 -0.051 0.000 0.278 62 V C -0.021 176.105 176.094 0.053 0.000 1.037 62 V CA -0.481 61.831 62.300 0.019 0.000 0.900 62 V CB 1.443 33.252 31.823 -0.024 0.000 0.983 62 V HN 0.644 nan 8.190 nan 0.000 0.459 63 V N 5.866 125.809 119.914 0.048 0.000 2.370 63 V HA 0.401 4.490 4.120 -0.051 0.000 0.283 63 V C -0.047 176.093 176.094 0.076 0.000 1.023 63 V CA -0.515 61.833 62.300 0.080 0.000 0.857 63 V CB 1.676 33.536 31.823 0.062 0.000 0.985 63 V HN 0.627 nan 8.190 nan 0.000 0.443 64 V N 4.695 124.665 119.914 0.093 0.000 2.398 64 V HA 0.516 4.606 4.120 -0.051 0.000 0.286 64 V C 0.372 176.549 176.094 0.138 0.000 1.026 64 V CA -0.339 62.008 62.300 0.079 0.000 0.868 64 V CB 1.934 33.781 31.823 0.039 0.000 0.982 64 V HN 0.993 nan 8.190 nan 0.000 0.443 65 S N 5.761 121.553 115.700 0.153 0.000 2.565 65 S HA 0.788 5.227 4.470 -0.051 0.000 0.290 65 S C -0.717 173.946 174.600 0.106 0.000 1.150 65 S CA -0.686 57.631 58.200 0.195 0.000 1.058 65 S CB 1.413 64.801 63.200 0.314 0.000 1.032 65 S HN 0.514 nan 8.310 nan 0.000 0.510 66 I N 3.101 123.707 120.570 0.060 0.000 2.448 66 I HA 0.486 4.626 4.170 -0.051 0.000 0.281 66 I C -1.438 174.750 176.117 0.118 0.000 1.027 66 I CA -0.419 60.915 61.300 0.056 0.000 1.111 66 I CB 1.107 39.118 38.000 0.018 0.000 1.236 66 I HN 0.669 nan 8.210 nan 0.000 0.452 67 F N 6.832 126.754 119.950 -0.047 0.000 2.689 67 F HA 0.439 4.934 4.527 -0.053 0.000 0.332 67 F C -1.115 174.683 175.800 -0.004 0.000 1.209 67 F CA -0.736 57.235 58.000 -0.047 0.000 1.028 67 F CB 1.463 40.423 39.000 -0.065 0.000 1.291 67 F HN -0.008 nan 8.300 nan 0.000 0.500 68 V N 6.505 126.084 119.914 -0.558 0.000 2.372 68 V HA 0.165 4.254 4.120 -0.051 0.000 0.261 68 V C 0.182 175.788 176.094 -0.812 0.000 1.055 68 V CA -0.466 61.525 62.300 -0.514 0.000 0.930 68 V CB 0.816 32.411 31.823 -0.380 0.000 1.031 68 V HN 0.756 nan 8.190 nan 0.000 0.479 69 N N 7.795 126.220 118.700 -0.457 0.000 2.437 69 N HA 0.231 4.940 4.740 -0.051 0.000 0.243 69 N C -1.788 173.714 175.510 -0.014 0.000 1.041 69 N CA -1.627 51.223 53.050 -0.333 0.000 0.940 69 N CB 1.828 40.369 38.487 0.091 0.000 1.133 69 N HN 0.331 nan 8.380 nan 0.000 0.506 70 P HA -0.066 nan 4.420 nan 0.000 0.242 70 P C 0.958 178.257 177.300 -0.002 0.000 1.197 70 P CA 0.558 63.632 63.100 -0.043 0.000 0.765 70 P CB 0.122 31.746 31.700 -0.126 0.000 0.936 71 M N 0.152 119.738 119.600 -0.023 0.000 2.476 71 M HA -0.052 4.397 4.480 -0.051 0.000 0.262 71 M C 1.973 178.266 176.300 -0.012 0.000 1.111 71 M CA 1.150 56.417 55.300 -0.054 0.000 1.127 71 M CB -0.030 32.525 32.600 -0.075 0.000 1.376 71 M HN -0.064 nan 8.290 nan 0.000 0.465 72 Q N -0.580 119.214 119.800 -0.010 0.000 2.408 72 Q HA 0.076 4.385 4.340 -0.051 0.000 0.205 72 Q C -0.377 175.537 176.000 -0.145 0.000 0.919 72 Q CA 0.089 55.779 55.803 -0.189 0.000 0.932 72 Q CB -0.045 28.461 28.738 -0.386 0.000 1.058 72 Q HN 0.303 nan 8.270 nan 0.000 0.517 73 F N 1.102 121.048 119.950 -0.007 0.000 2.378 73 F HA 0.638 5.135 4.527 -0.050 0.000 0.325 73 F C 0.915 176.705 175.800 -0.018 0.000 1.097 73 F CA -0.111 57.888 58.000 -0.003 0.000 1.079 73 F CB 1.371 40.351 39.000 -0.034 0.000 1.240 73 F HN 0.003 nan 8.300 nan 0.000 0.519 74 G N -0.220 108.680 108.800 0.166 0.000 2.605 74 G HA2 0.629 4.558 3.960 -0.051 0.000 0.296 74 G HA3 0.629 4.558 3.960 -0.051 0.000 0.296 74 G C -1.303 173.640 174.900 0.072 0.000 1.304 74 G CA -0.919 44.231 45.100 0.083 0.000 0.941 74 G HN 0.859 nan 8.290 nan 0.000 0.475 75 A N -0.429 122.414 122.820 0.038 0.000 2.507 75 A HA 0.490 4.779 4.320 -0.051 0.000 0.235 75 A C 1.828 179.425 177.584 0.022 0.000 1.070 75 A CA 0.934 52.985 52.037 0.023 0.000 0.768 75 A CB -0.066 18.940 19.000 0.011 0.000 1.011 75 A HN 1.633 nan 8.150 nan 0.000 0.502 76 G N 0.319 109.127 108.800 0.014 0.000 2.545 76 G HA2 0.238 4.167 3.960 -0.051 0.000 0.217 76 G HA3 0.238 4.167 3.960 -0.051 0.000 0.217 76 G C 1.004 175.905 174.900 0.003 0.000 1.218 76 G CA 1.701 46.803 45.100 0.005 0.000 0.787 76 G HN 1.911 nan 8.290 nan 0.000 0.571 77 G N -0.687 108.116 108.800 0.005 0.000 2.838 77 G HA2 -0.007 3.922 3.960 -0.051 0.000 0.118 77 G HA3 -0.007 3.922 3.960 -0.051 0.000 0.118 77 G C 0.608 175.521 174.900 0.022 0.000 1.028 77 G CA 0.863 45.972 45.100 0.014 0.000 1.360 77 G HN 0.222 nan 8.290 nan 0.000 0.575 78 D N 0.994 121.452 120.400 0.096 0.000 2.323 78 D HA 0.046 4.656 4.640 -0.051 0.000 0.209 78 D C 2.418 178.731 176.300 0.022 0.000 0.973 78 D CA 0.552 54.658 54.000 0.177 0.000 0.874 78 D CB 0.607 41.652 40.800 0.408 0.000 0.930 78 D HN 0.205 nan 8.370 nan 0.000 0.521 79 L N 1.857 122.969 121.223 -0.186 0.000 2.005 79 L HA -0.126 4.183 4.340 -0.051 0.000 0.207 79 L C 1.458 178.117 176.870 -0.350 0.000 1.072 79 L CA 1.926 56.408 54.840 -0.596 0.000 0.744 79 L CB -0.541 41.274 42.059 -0.406 0.000 0.895 79 L HN -0.257 nan 8.230 nan 0.000 0.433 80 D N -0.150 120.143 120.400 -0.177 0.000 2.218 80 D HA -0.106 4.503 4.640 -0.051 0.000 0.204 80 D C 1.984 178.242 176.300 -0.070 0.000 0.976 80 D CA 1.326 55.261 54.000 -0.107 0.000 0.853 80 D CB 0.013 40.770 40.800 -0.071 0.000 0.939 80 D HN 0.545 nan 8.370 nan 0.000 0.481 81 A N -0.447 122.333 122.820 -0.067 0.000 2.178 81 A HA -0.059 4.231 4.320 -0.051 0.000 0.211 81 A C 0.668 178.249 177.584 -0.004 0.000 1.157 81 A CA -0.243 51.762 52.037 -0.053 0.000 0.780 81 A CB -0.431 18.506 19.000 -0.105 0.000 0.828 81 A HN 0.161 nan 8.150 nan 0.000 0.476 82 Y N 2.402 122.660 120.300 -0.070 0.000 2.717 82 Y HA 0.200 4.719 4.550 -0.052 0.000 0.330 82 Y C -1.931 174.014 175.900 0.075 0.000 1.217 82 Y CA -2.007 56.108 58.100 0.026 0.000 1.506 82 Y CB 0.388 38.800 38.460 -0.080 0.000 1.268 82 Y HN 0.185 nan 8.280 nan 0.000 0.561 83 P HA 0.147 nan 4.420 nan 0.000 0.267 83 P C -1.213 176.116 177.300 0.047 0.000 1.205 83 P CA 0.073 63.127 63.100 -0.077 0.000 0.765 83 P CB 0.639 32.246 31.700 -0.156 0.000 0.828 84 R N 1.343 121.875 120.500 0.054 0.000 2.409 84 R HA 0.529 4.838 4.340 -0.051 0.000 0.313 84 R C 0.085 176.404 176.300 0.032 0.000 0.953 84 R CA -0.328 55.812 56.100 0.066 0.000 0.849 84 R CB 1.293 31.625 30.300 0.054 0.000 1.171 84 R HN 0.485 nan 8.270 nan 0.000 0.458 85 T N -0.212 114.360 114.554 0.029 0.000 3.839 85 T HA 0.233 4.553 4.350 -0.051 0.000 0.230 85 T C -1.939 172.764 174.700 0.005 0.000 1.095 85 T CA -1.325 60.782 62.100 0.011 0.000 1.470 85 T CB 0.693 69.563 68.868 0.004 0.000 0.881 85 T HN 0.255 nan 8.240 nan 0.000 0.637 86 P HA -0.094 nan 4.420 nan 0.000 0.215 86 P C 1.143 178.441 177.300 -0.003 0.000 1.153 86 P CA 1.087 64.188 63.100 0.001 0.000 0.853 86 P CB 0.243 31.945 31.700 0.004 0.000 0.788 87 D N 0.535 120.934 120.400 -0.003 0.000 2.242 87 D HA -0.208 4.402 4.640 -0.051 0.000 0.193 87 D C 1.587 177.884 176.300 -0.006 0.000 1.005 87 D CA 1.675 55.673 54.000 -0.005 0.000 0.856 87 D CB -0.877 39.921 40.800 -0.004 0.000 1.001 87 D HN 0.128 nan 8.370 nan 0.000 0.452 88 D N 0.807 121.204 120.400 -0.005 0.000 2.160 88 D HA -0.160 4.449 4.640 -0.051 0.000 0.189 88 D C 1.639 177.934 176.300 -0.008 0.000 1.003 88 D CA 1.387 55.385 54.000 -0.004 0.000 0.846 88 D CB -0.301 40.498 40.800 -0.002 0.000 0.949 88 D HN 0.191 nan 8.370 nan 0.000 0.446 89 D N -0.012 120.381 120.400 -0.013 0.000 2.106 89 D HA -0.158 4.452 4.640 -0.051 0.000 0.191 89 D C 2.352 178.641 176.300 -0.018 0.000 0.997 89 D CA 0.692 54.678 54.000 -0.024 0.000 0.834 89 D CB -0.556 40.224 40.800 -0.033 0.000 0.956 89 D HN 0.245 nan 8.370 nan 0.000 0.448 90 L N 0.683 121.899 121.223 -0.013 0.000 2.042 90 L HA -0.197 4.113 4.340 -0.051 0.000 0.210 90 L C 2.632 179.495 176.870 -0.011 0.000 1.076 90 L CA 1.219 56.052 54.840 -0.011 0.000 0.749 90 L CB -0.534 41.518 42.059 -0.012 0.000 0.893 90 L HN -0.008 nan 8.230 nan 0.000 0.432 91 A N -0.247 122.567 122.820 -0.010 0.000 1.865 91 A HA -0.273 4.016 4.320 -0.051 0.000 0.217 91 A C 2.219 179.799 177.584 -0.007 0.000 1.191 91 A CA 1.776 53.807 52.037 -0.009 0.000 0.623 91 A CB -0.609 18.387 19.000 -0.007 0.000 0.826 91 A HN 0.508 nan 8.150 nan 0.000 0.444 92 Q N -0.450 119.347 119.800 -0.005 0.000 2.152 92 Q HA -0.168 4.141 4.340 -0.051 0.000 0.206 92 Q C 2.138 178.136 176.000 -0.004 0.000 0.985 92 Q CA 1.520 57.321 55.803 -0.002 0.000 0.863 92 Q CB -0.423 28.314 28.738 -0.000 0.000 0.904 92 Q HN 0.712 nan 8.270 nan 0.000 0.422 93 L N -0.112 121.107 121.223 -0.007 0.000 2.072 93 L HA -0.136 4.173 4.340 -0.051 0.000 0.205 93 L C 2.580 179.447 176.870 -0.005 0.000 1.079 93 L CA 0.944 55.780 54.840 -0.005 0.000 0.752 93 L CB -0.415 41.643 42.059 -0.003 0.000 0.906 93 L HN 0.168 nan 8.230 nan 0.000 0.436 94 R N 0.212 120.707 120.500 -0.008 0.000 2.091 94 R HA -0.171 4.139 4.340 -0.051 0.000 0.238 94 R C 2.358 178.652 176.300 -0.009 0.000 1.136 94 R CA 1.590 57.683 56.100 -0.011 0.000 0.959 94 R CB -0.396 29.894 30.300 -0.016 0.000 0.856 94 R HN 0.356 nan 8.270 nan 0.000 0.437 95 A N 0.559 123.375 122.820 -0.007 0.000 2.067 95 A HA -0.112 4.178 4.320 -0.051 0.000 0.219 95 A C 1.516 179.098 177.584 -0.003 0.000 1.158 95 A CA 1.189 53.223 52.037 -0.005 0.000 0.661 95 A CB -0.052 18.947 19.000 -0.002 0.000 0.801 95 A HN 0.185 nan 8.150 nan 0.000 0.452 96 E N -1.404 118.794 120.200 -0.004 0.000 2.447 96 E HA 0.175 4.495 4.350 -0.051 0.000 0.195 96 E C 1.115 177.711 176.600 -0.006 0.000 1.028 96 E CA 0.672 57.069 56.400 -0.005 0.000 0.876 96 E CB -0.026 29.669 29.700 -0.008 0.000 0.885 96 E HN 0.756 nan 8.360 nan 0.000 0.500 97 G N 1.555 110.352 108.800 -0.004 0.000 2.182 97 G HA2 -0.252 3.677 3.960 -0.051 0.000 0.248 97 G HA3 -0.252 3.677 3.960 -0.051 0.000 0.248 97 G C 0.258 175.163 174.900 0.008 0.000 1.042 97 G CA 0.329 45.428 45.100 -0.001 0.000 0.775 97 G HN 0.137 nan 8.290 nan 0.000 0.501 98 V N -0.192 119.728 119.914 0.009 0.000 2.583 98 V HA 0.312 4.401 4.120 -0.051 0.000 0.287 98 V C 1.352 177.474 176.094 0.047 0.000 1.051 98 V CA 0.590 62.905 62.300 0.025 0.000 1.010 98 V CB 1.568 33.401 31.823 0.017 0.000 0.988 98 V HN 0.521 nan 8.190 nan 0.000 0.478 99 E N 3.345 123.603 120.200 0.098 0.000 2.364 99 E HA 0.299 4.618 4.350 -0.051 0.000 0.196 99 E C -0.181 176.549 176.600 0.217 0.000 0.990 99 E CA 0.369 56.856 56.400 0.145 0.000 0.886 99 E CB 0.573 30.431 29.700 0.264 0.000 0.866 99 E HN 0.584 nan 8.360 nan 0.000 0.493 100 I N 0.945 121.642 120.570 0.212 0.000 2.466 100 I HA 0.405 4.544 4.170 -0.051 0.000 0.289 100 I C -0.940 175.279 176.117 0.169 0.000 1.026 100 I CA -0.896 60.550 61.300 0.244 0.000 1.078 100 I CB 1.994 40.177 38.000 0.305 0.000 1.249 100 I HN -0.119 nan 8.210 nan 0.000 0.429 101 A N 6.220 129.126 122.820 0.144 0.000 2.318 101 A HA 0.681 4.970 4.320 -0.051 0.000 0.317 101 A C -1.247 176.491 177.584 0.257 0.000 1.159 101 A CA -0.338 51.786 52.037 0.144 0.000 0.799 101 A CB 0.832 19.868 19.000 0.061 0.000 1.194 101 A HN 0.541 nan 8.150 nan 0.000 0.479 102 F N 3.821 123.827 119.950 0.093 0.000 2.347 102 F HA 0.528 5.024 4.527 -0.052 0.000 0.366 102 F C 0.432 176.279 175.800 0.079 0.000 1.107 102 F CA -0.770 57.294 58.000 0.105 0.000 1.058 102 F CB 1.506 40.556 39.000 0.083 0.000 1.236 102 F HN 0.445 nan 8.300 nan 0.000 0.456 103 T N 5.843 120.278 114.554 -0.198 0.000 3.250 103 T HA 0.464 4.784 4.350 -0.051 0.000 0.391 103 T C -2.899 171.584 174.700 -0.361 0.000 1.502 103 T CA -1.977 59.970 62.100 -0.256 0.000 1.320 103 T CB 0.541 69.373 68.868 -0.061 0.000 1.102 103 T HN 0.363 nan 8.240 nan 0.000 0.610 104 P HA 0.223 nan 4.420 nan 0.000 0.274 104 P C 0.412 177.613 177.300 -0.165 0.000 1.237 104 P CA -0.093 62.705 63.100 -0.503 0.000 0.793 104 P CB 0.775 31.972 31.700 -0.838 0.000 0.977 105 T N -2.187 112.325 114.554 -0.069 0.000 2.882 105 T HA 0.143 4.462 4.350 -0.051 0.000 0.287 105 T C 1.407 176.191 174.700 0.139 0.000 1.014 105 T CA -0.205 61.937 62.100 0.070 0.000 1.049 105 T CB -0.279 68.618 68.868 0.049 0.000 1.001 105 T HN 0.310 nan 8.240 nan 0.000 0.525 106 T N 1.854 116.602 114.554 0.323 0.000 2.720 106 T HA -0.118 4.202 4.350 -0.051 0.000 0.268 106 T C 2.397 177.259 174.700 0.269 0.000 1.037 106 T CA 1.605 63.961 62.100 0.427 0.000 1.144 106 T CB -0.872 68.187 68.868 0.318 0.000 0.864 106 T HN 0.833 nan 8.240 nan 0.000 0.444 107 A N 1.383 124.297 122.820 0.155 0.000 1.908 107 A HA 0.094 4.384 4.320 -0.051 0.000 0.218 107 A C 2.615 180.230 177.584 0.052 0.000 1.181 107 A CA 1.929 54.028 52.037 0.104 0.000 0.627 107 A CB -1.032 18.010 19.000 0.071 0.000 0.818 107 A HN 0.535 nan 8.150 nan 0.000 0.445 108 A N -1.519 121.305 122.820 0.006 0.000 1.968 108 A HA 0.033 4.322 4.320 -0.051 0.000 0.217 108 A C 2.089 179.601 177.584 -0.121 0.000 1.169 108 A CA 1.641 53.654 52.037 -0.041 0.000 0.638 108 A CB -0.331 18.646 19.000 -0.038 0.000 0.812 108 A HN 0.422 nan 8.150 nan 0.000 0.446 109 M N -2.041 117.426 119.600 -0.222 0.000 2.334 109 M HA 0.113 4.562 4.480 -0.051 0.000 0.266 109 M C -0.068 175.855 176.300 -0.629 0.000 1.082 109 M CA 1.066 56.066 55.300 -0.499 0.000 1.141 109 M CB -0.685 31.419 32.600 -0.826 0.000 1.380 109 M HN 0.450 nan 8.290 nan 0.000 0.440 110 Y N 0.106 120.424 120.300 0.030 0.000 2.480 110 Y HA 0.285 4.804 4.550 -0.051 0.000 0.356 110 Y C -1.458 174.466 175.900 0.040 0.000 0.922 110 Y CA -2.183 55.948 58.100 0.052 0.000 1.146 110 Y CB -0.352 38.162 38.460 0.090 0.000 1.185 110 Y HN 0.129 nan 8.280 nan 0.000 0.624 111 P HA -0.119 nan 4.420 nan 0.000 0.222 111 P C 0.281 177.629 177.300 0.081 0.000 1.147 111 P CA 1.551 64.696 63.100 0.074 0.000 0.790 111 P CB 0.631 32.350 31.700 0.032 0.000 0.780 112 D N -0.875 119.583 120.400 0.097 0.000 2.479 112 D HA 0.234 4.843 4.640 -0.051 0.000 0.218 112 D C 1.248 177.609 176.300 0.101 0.000 1.177 112 D CA 0.467 54.516 54.000 0.081 0.000 0.830 112 D CB 1.162 41.998 40.800 0.059 0.000 1.014 112 D HN 0.118 nan 8.370 nan 0.000 0.503 113 G N 1.469 110.357 108.800 0.148 0.000 2.525 113 G HA2 -0.279 3.650 3.960 -0.051 0.000 0.248 113 G HA3 -0.279 3.650 3.960 -0.051 0.000 0.248 113 G C -0.287 174.702 174.900 0.149 0.000 1.238 113 G CA -0.668 44.505 45.100 0.122 0.000 0.926 113 G HN 0.240 nan 8.290 nan 0.000 0.574 114 L N 1.664 122.926 121.223 0.065 0.000 2.282 114 L HA 0.499 4.808 4.340 -0.051 0.000 0.287 114 L C 1.459 178.372 176.870 0.071 0.000 1.075 114 L CA -0.194 54.688 54.840 0.071 0.000 0.839 114 L CB 1.032 43.097 42.059 0.011 0.000 1.219 114 L HN 0.742 nan 8.230 nan 0.000 0.434 115 R N 1.233 121.788 120.500 0.092 0.000 1.889 115 R HA 0.269 4.578 4.340 -0.051 0.000 0.134 115 R C 0.044 176.379 176.300 0.059 0.000 2.065 115 R CA -0.210 55.929 56.100 0.064 0.000 1.705 115 R CB 0.386 30.720 30.300 0.057 0.000 1.387 115 R HN 0.425 nan 8.270 nan 0.000 0.484 116 T N 2.050 116.637 114.554 0.055 0.000 2.834 116 T HA 0.214 4.533 4.350 -0.051 0.000 0.298 116 T C -0.087 174.657 174.700 0.073 0.000 0.966 116 T CA -0.002 62.127 62.100 0.048 0.000 1.141 116 T CB 1.021 69.904 68.868 0.025 0.000 0.905 116 T HN 0.559 nan 8.240 nan 0.000 0.535 117 T N -0.781 113.818 114.554 0.075 0.000 2.887 117 T HA 0.640 4.959 4.350 -0.051 0.000 0.292 117 T C -0.405 174.362 174.700 0.110 0.000 1.087 117 T CA -0.891 61.268 62.100 0.099 0.000 1.009 117 T CB 1.057 69.980 68.868 0.092 0.000 1.203 117 T HN 0.255 nan 8.240 nan 0.000 0.518 118 V N 2.127 122.122 119.914 0.135 0.000 2.465 118 V HA 0.482 4.571 4.120 -0.051 0.000 0.279 118 V C -0.032 176.133 176.094 0.118 0.000 1.045 118 V CA -0.360 62.043 62.300 0.172 0.000 0.938 118 V CB 1.080 33.024 31.823 0.200 0.000 0.986 118 V HN 0.975 nan 8.190 nan 0.000 0.467 119 Q N 7.521 127.394 119.800 0.121 0.000 2.400 119 Q HA 0.480 4.790 4.340 -0.051 0.000 0.255 119 Q C -2.489 173.533 176.000 0.038 0.000 1.008 119 Q CA -1.436 54.411 55.803 0.074 0.000 0.841 119 Q CB 1.369 30.151 28.738 0.073 0.000 1.220 119 Q HN 0.527 nan 8.270 nan 0.000 0.474 120 P HA 0.255 nan 4.420 nan 0.000 0.271 120 P C -0.045 177.231 177.300 -0.041 0.000 1.244 120 P CA -0.331 62.748 63.100 -0.034 0.000 0.793 120 P CB 0.477 32.172 31.700 -0.007 0.000 0.984 121 G N 0.575 109.328 108.800 -0.079 0.000 2.651 121 G HA2 0.200 4.129 3.960 -0.051 0.000 0.260 121 G HA3 0.200 4.129 3.960 -0.051 0.000 0.260 121 G C -1.525 173.342 174.900 -0.055 0.000 1.216 121 G CA -0.810 44.249 45.100 -0.068 0.000 0.913 121 G HN 0.339 nan 8.290 nan 0.000 0.535 122 P HA -0.115 nan 4.420 nan 0.000 0.221 122 P C 1.976 179.248 177.300 -0.047 0.000 1.145 122 P CA 0.222 63.301 63.100 -0.034 0.000 0.795 122 P CB 0.111 31.791 31.700 -0.032 0.000 0.775 123 L N 0.254 121.429 121.223 -0.081 0.000 2.189 123 L HA -0.117 4.192 4.340 -0.051 0.000 0.214 123 L C 2.234 179.032 176.870 -0.120 0.000 1.097 123 L CA 1.776 56.547 54.840 -0.114 0.000 0.764 123 L CB -1.434 40.527 42.059 -0.163 0.000 0.900 123 L HN -0.074 nan 8.230 nan 0.000 0.436 124 A N -0.766 122.007 122.820 -0.079 0.000 2.015 124 A HA 0.049 4.338 4.320 -0.051 0.000 0.219 124 A C 2.313 179.983 177.584 0.143 0.000 1.163 124 A CA 1.237 53.303 52.037 0.047 0.000 0.646 124 A CB -0.835 18.225 19.000 0.099 0.000 0.806 124 A HN 0.535 nan 8.150 nan 0.000 0.448 125 A N -0.650 122.204 122.820 0.057 0.000 2.208 125 A HA 0.205 4.494 4.320 -0.051 0.000 0.209 125 A C 0.759 178.362 177.584 0.032 0.000 1.161 125 A CA 0.264 52.332 52.037 0.052 0.000 0.782 125 A CB -0.062 18.952 19.000 0.023 0.000 0.816 125 A HN 0.616 nan 8.150 nan 0.000 0.477 126 E N -1.520 118.686 120.200 0.011 0.000 2.243 126 E HA 0.622 4.941 4.350 -0.051 0.000 0.260 126 E C 0.276 176.847 176.600 -0.049 0.000 0.985 126 E CA -0.726 55.651 56.400 -0.039 0.000 0.858 126 E CB 1.125 30.777 29.700 -0.079 0.000 1.210 126 E HN 0.164 nan 8.360 nan 0.000 0.411 127 L N -0.166 120.947 121.223 -0.184 0.000 4.932 127 L HA -0.426 3.883 4.340 -0.051 0.000 0.053 127 L C 1.725 178.569 176.870 -0.043 0.000 3.391 127 L CA 1.523 56.128 54.840 -0.391 0.000 1.344 127 L CB -1.046 40.790 42.059 -0.371 0.000 3.088 127 L HN 0.630 nan 8.230 nan 0.000 0.942 128 E N 0.368 120.670 120.200 0.170 0.000 2.204 128 E HA -0.069 4.250 4.350 -0.051 0.000 0.194 128 E C 1.750 178.448 176.600 0.163 0.000 0.989 128 E CA 1.324 57.873 56.400 0.248 0.000 0.824 128 E CB -0.250 29.643 29.700 0.323 0.000 0.756 128 E HN 0.715 nan 8.360 nan 0.000 0.477 129 G N 0.228 109.179 108.800 0.250 0.000 3.088 129 G HA2 0.064 3.993 3.960 -0.051 0.000 0.212 129 G HA3 0.064 3.993 3.960 -0.051 0.000 0.212 129 G C 1.337 176.295 174.900 0.097 0.000 1.173 129 G CA 0.436 45.654 45.100 0.196 0.000 0.779 129 G HN 0.308 nan 8.290 nan 0.000 0.540 130 G N 2.157 110.997 108.800 0.067 0.000 2.434 130 G HA2 -0.071 3.858 3.960 -0.051 0.000 0.214 130 G HA3 -0.071 3.858 3.960 -0.051 0.000 0.214 130 G C 0.569 175.490 174.900 0.035 0.000 1.202 130 G CA 1.104 46.228 45.100 0.039 0.000 0.788 130 G HN 0.416 nan 8.290 nan 0.000 0.539 131 P HA 0.019 nan 4.420 nan 0.000 0.220 131 P C 0.408 177.713 177.300 0.010 0.000 1.152 131 P CA 0.665 63.778 63.100 0.022 0.000 0.812 131 P CB 0.249 31.961 31.700 0.021 0.000 0.792 132 R N 0.712 121.214 120.500 0.003 0.000 3.057 132 R HA 0.251 4.560 4.340 -0.051 0.000 0.291 132 R C -1.875 174.441 176.300 0.026 0.000 1.394 132 R CA -1.412 54.682 56.100 -0.010 0.000 1.630 132 R CB 0.465 30.716 30.300 -0.082 0.000 1.268 132 R HN 0.168 nan 8.270 nan 0.000 0.621 133 P HA -0.114 nan 4.420 nan 0.000 0.239 133 P C 0.945 178.278 177.300 0.055 0.000 1.184 133 P CA 1.200 64.332 63.100 0.054 0.000 0.760 133 P CB 0.290 32.014 31.700 0.040 0.000 0.884 134 T N -5.835 108.741 114.554 0.037 0.000 3.054 134 T HA 0.047 4.366 4.350 -0.051 0.000 0.255 134 T C 1.619 176.312 174.700 -0.011 0.000 1.035 134 T CA 0.019 62.133 62.100 0.023 0.000 0.941 134 T CB -0.913 67.964 68.868 0.014 0.000 1.026 134 T HN 0.033 nan 8.240 nan 0.000 0.533 135 H N 0.924 119.909 119.070 -0.141 0.000 2.319 135 H HA 0.005 4.530 4.556 -0.052 0.000 0.299 135 H C 1.276 176.395 175.328 -0.349 0.000 1.092 135 H CA 1.959 57.820 56.048 -0.312 0.000 1.302 135 H CB -0.537 28.927 29.762 -0.496 0.000 1.373 135 H HN 0.414 nan 8.280 nan 0.000 0.497 136 F N 0.218 120.070 119.950 -0.164 0.000 2.325 136 F HA 0.083 4.580 4.527 -0.049 0.000 0.299 136 F C 2.714 178.421 175.800 -0.154 0.000 1.090 136 F CA 0.816 58.688 58.000 -0.213 0.000 1.392 136 F CB -0.819 38.130 39.000 -0.085 0.000 1.053 136 F HN 0.357 nan 8.300 nan 0.000 0.521 137 A N 0.477 123.327 122.820 0.050 0.000 1.908 137 A HA -0.102 4.187 4.320 -0.051 0.000 0.218 137 A C 2.612 180.206 177.584 0.017 0.000 1.181 137 A CA 1.929 53.991 52.037 0.041 0.000 0.627 137 A CB -1.558 17.467 19.000 0.042 0.000 0.818 137 A HN 0.393 nan 8.150 nan 0.000 0.445 138 G N -0.571 108.200 108.800 -0.049 0.000 2.421 138 G HA2 -0.123 3.807 3.960 -0.051 0.000 0.216 138 G HA3 -0.123 3.807 3.960 -0.051 0.000 0.216 138 G C 1.533 176.419 174.900 -0.022 0.000 1.171 138 G CA 1.286 46.366 45.100 -0.035 0.000 0.775 138 G HN 0.326 nan 8.290 nan 0.000 0.543 139 V N 1.126 120.946 119.914 -0.157 0.000 2.287 139 V HA -0.155 3.934 4.120 -0.051 0.000 0.248 139 V C 2.894 179.014 176.094 0.043 0.000 1.053 139 V CA 1.572 63.826 62.300 -0.077 0.000 1.027 139 V CB -0.457 31.276 31.823 -0.150 0.000 0.646 139 V HN 0.334 nan 8.190 nan 0.000 0.447 140 L N -0.659 120.591 121.223 0.045 0.000 2.217 140 L HA -0.114 4.196 4.340 -0.051 0.000 0.211 140 L C 2.570 179.500 176.870 0.100 0.000 1.107 140 L CA 1.562 56.434 54.840 0.053 0.000 0.783 140 L CB -1.020 41.051 42.059 0.020 0.000 0.919 140 L HN 0.376 nan 8.230 nan 0.000 0.442 141 T N -0.426 114.198 114.554 0.117 0.000 2.737 141 T HA -0.174 4.145 4.350 -0.051 0.000 0.265 141 T C 1.912 176.707 174.700 0.158 0.000 1.038 141 T CA 1.377 63.567 62.100 0.150 0.000 1.144 141 T CB -0.133 68.841 68.868 0.176 0.000 0.866 141 T HN 0.106 nan 8.240 nan 0.000 0.434 142 V N 1.077 121.105 119.914 0.191 0.000 2.453 142 V HA -0.077 4.012 4.120 -0.051 0.000 0.247 142 V C 2.469 178.670 176.094 0.178 0.000 1.048 142 V CA 1.180 63.602 62.300 0.205 0.000 1.049 142 V CB -0.329 31.693 31.823 0.331 0.000 0.672 142 V HN 0.310 nan 8.190 nan 0.000 0.457 143 V N -0.001 120.022 119.914 0.182 0.000 2.343 143 V HA -0.238 3.852 4.120 -0.051 0.000 0.247 143 V C 2.433 178.622 176.094 0.158 0.000 1.051 143 V CA 2.270 64.690 62.300 0.201 0.000 1.036 143 V CB -0.621 31.324 31.823 0.203 0.000 0.654 143 V HN 0.580 nan 8.190 nan 0.000 0.451 144 L N 0.107 121.411 121.223 0.135 0.000 2.017 144 L HA -0.174 4.135 4.340 -0.051 0.000 0.208 144 L C 2.394 179.315 176.870 0.086 0.000 1.073 144 L CA 2.010 56.925 54.840 0.125 0.000 0.745 144 L CB -0.652 41.502 42.059 0.157 0.000 0.894 144 L HN 0.206 nan 8.230 nan 0.000 0.432 145 K N -0.820 119.622 120.400 0.070 0.000 2.097 145 K HA -0.145 4.145 4.320 -0.051 0.000 0.206 145 K C 2.054 178.670 176.600 0.027 0.000 1.049 145 K CA 1.643 57.942 56.287 0.020 0.000 0.933 145 K CB -0.293 32.188 32.500 -0.031 0.000 0.717 145 K HN 0.328 nan 8.250 nan 0.000 0.442 146 L N 0.642 121.911 121.223 0.076 0.000 2.056 146 L HA -0.177 4.132 4.340 -0.051 0.000 0.207 146 L C 2.191 179.089 176.870 0.047 0.000 1.078 146 L CA 1.051 55.951 54.840 0.099 0.000 0.749 146 L CB -0.367 41.797 42.059 0.174 0.000 0.901 146 L HN 0.173 nan 8.230 nan 0.000 0.433 147 L N -0.954 120.308 121.223 0.064 0.000 2.141 147 L HA -0.174 4.136 4.340 -0.051 0.000 0.209 147 L C 2.757 179.628 176.870 0.001 0.000 1.094 147 L CA 0.674 55.539 54.840 0.042 0.000 0.763 147 L CB -0.435 41.667 42.059 0.072 0.000 0.908 147 L HN 0.333 nan 8.230 nan 0.000 0.437 148 Q N 0.016 119.813 119.800 -0.005 0.000 2.049 148 Q HA -0.069 4.241 4.340 -0.051 0.000 0.198 148 Q C 2.339 178.296 176.000 -0.072 0.000 0.971 148 Q CA 1.409 57.193 55.803 -0.031 0.000 0.833 148 Q CB -0.236 28.487 28.738 -0.025 0.000 0.896 148 Q HN 0.501 nan 8.270 nan 0.000 0.434 149 I N 0.101 120.614 120.570 -0.095 0.000 2.091 149 I HA -0.265 3.875 4.170 -0.051 0.000 0.239 149 I C 2.144 178.126 176.117 -0.225 0.000 1.061 149 I CA 1.250 62.443 61.300 -0.178 0.000 1.317 149 I CB -0.270 37.590 38.000 -0.234 0.000 1.031 149 I HN -0.031 nan 8.210 nan 0.000 0.401 150 V N -0.714 119.078 119.914 -0.204 0.000 3.052 150 V HA 0.016 4.106 4.120 -0.051 0.000 0.254 150 V C 0.934 176.960 176.094 -0.113 0.000 1.100 150 V CA 0.258 62.445 62.300 -0.188 0.000 1.112 150 V CB -0.718 31.012 31.823 -0.155 0.000 0.738 150 V HN 0.413 nan 8.190 nan 0.000 0.469 151 R N 0.043 120.498 120.500 -0.076 0.000 3.109 151 R HA -0.155 4.154 4.340 -0.051 0.000 0.241 151 R C -2.243 174.035 176.300 -0.037 0.000 0.882 151 R CA 0.214 56.285 56.100 -0.049 0.000 0.604 151 R CB -1.548 28.717 30.300 -0.058 0.000 1.040 151 R HN 0.469 nan 8.270 nan 0.000 0.480 152 P HA 0.075 nan 4.420 nan 0.000 0.276 152 P C -0.139 177.167 177.300 0.009 0.000 1.244 152 P CA -0.303 62.800 63.100 0.003 0.000 0.801 152 P CB 0.761 32.481 31.700 0.034 0.000 1.006 153 D N 0.241 120.652 120.400 0.018 0.000 2.097 153 D HA -0.050 4.559 4.640 -0.051 0.000 0.197 153 D C 0.686 176.989 176.300 0.005 0.000 0.984 153 D CA 1.592 55.600 54.000 0.014 0.000 0.826 153 D CB 0.101 40.915 40.800 0.025 0.000 0.973 153 D HN 0.372 nan 8.370 nan 0.000 0.460 154 R N -0.564 119.952 120.500 0.026 0.000 2.807 154 R HA 0.679 4.988 4.340 -0.051 0.000 0.276 154 R C -1.439 174.843 176.300 -0.031 0.000 0.979 154 R CA -0.838 55.222 56.100 -0.067 0.000 0.928 154 R CB 3.073 33.281 30.300 -0.154 0.000 1.191 154 R HN -0.145 nan 8.270 nan 0.000 0.471 155 V N 3.037 122.836 119.914 -0.192 0.000 2.638 155 V HA 0.554 4.644 4.120 -0.051 0.000 0.306 155 V C -1.602 174.313 176.094 -0.299 0.000 1.052 155 V CA -0.683 61.571 62.300 -0.077 0.000 0.885 155 V CB 1.512 33.366 31.823 0.052 0.000 0.999 155 V HN 0.535 nan 8.190 nan 0.000 0.424 156 F N 6.606 126.434 119.950 -0.203 0.000 2.443 156 F HA 0.744 5.285 4.527 0.023 0.000 0.335 156 F C -0.364 175.160 175.800 -0.459 0.000 1.104 156 F CA -0.793 57.098 58.000 -0.181 0.000 1.013 156 F CB 1.472 40.415 39.000 -0.096 0.000 1.136 156 F HN 0.305 nan 8.300 nan 0.000 0.470 157 F N 0.419 120.470 119.950 0.168 0.000 2.578 157 F HA 0.619 5.103 4.527 -0.071 0.000 0.311 157 F C 0.559 176.429 175.800 0.117 0.000 1.094 157 F CA -1.358 56.718 58.000 0.128 0.000 0.923 157 F CB 1.805 40.848 39.000 0.071 0.000 1.230 157 F HN 0.590 nan 8.300 nan 0.000 0.450 158 G N 1.183 110.152 108.800 0.281 0.000 2.491 158 G HA2 0.194 4.124 3.960 -0.051 0.000 0.242 158 G HA3 0.194 4.124 3.960 -0.051 0.000 0.242 158 G C 0.406 175.434 174.900 0.213 0.000 1.266 158 G CA -0.323 44.896 45.100 0.200 0.000 0.844 158 G HN 0.860 nan 8.290 nan 0.000 0.571 159 E N 0.458 120.777 120.200 0.197 0.000 2.418 159 E HA -0.084 4.236 4.350 -0.051 0.000 0.197 159 E C 2.188 178.938 176.600 0.250 0.000 1.026 159 E CA 0.075 56.627 56.400 0.253 0.000 0.862 159 E CB 0.171 30.024 29.700 0.255 0.000 0.799 159 E HN 0.438 nan 8.360 nan 0.000 0.518 160 K N 1.325 121.835 120.400 0.183 0.000 2.044 160 K HA -0.148 4.141 4.320 -0.051 0.000 0.210 160 K C 0.238 176.953 176.600 0.192 0.000 1.049 160 K CA 1.122 57.503 56.287 0.158 0.000 0.927 160 K CB -0.057 32.520 32.500 0.128 0.000 0.713 160 K HN 0.107 nan 8.250 nan 0.000 0.443 161 D N 0.477 121.001 120.400 0.206 0.000 2.639 161 D HA -0.028 4.581 4.640 -0.051 0.000 0.233 161 D C 0.562 176.977 176.300 0.191 0.000 1.161 161 D CA -0.094 54.036 54.000 0.217 0.000 1.003 161 D CB 0.134 41.070 40.800 0.226 0.000 1.034 161 D HN 0.154 nan 8.370 nan 0.000 0.514 162 Y N 1.862 122.212 120.300 0.082 0.000 2.145 162 Y HA -0.264 4.255 4.550 -0.051 0.000 0.286 162 Y C 2.519 178.406 175.900 -0.022 0.000 1.145 162 Y CA 1.851 59.971 58.100 0.034 0.000 1.148 162 Y CB 0.185 38.667 38.460 0.037 0.000 0.981 162 Y HN 0.207 nan 8.280 nan 0.000 0.507 163 Q N -0.036 119.798 119.800 0.057 0.000 2.077 163 Q HA -0.339 3.970 4.340 -0.051 0.000 0.206 163 Q C 2.437 178.218 176.000 -0.365 0.000 0.989 163 Q CA 2.260 57.972 55.803 -0.151 0.000 0.853 163 Q CB -0.317 28.381 28.738 -0.067 0.000 0.907 163 Q HN 0.664 nan 8.270 nan 0.000 0.418 164 Q N -0.191 119.515 119.800 -0.157 0.000 2.045 164 Q HA -0.239 4.071 4.340 -0.051 0.000 0.206 164 Q C 2.198 178.007 176.000 -0.319 0.000 0.991 164 Q CA 1.839 57.567 55.803 -0.125 0.000 0.851 164 Q CB -0.273 28.557 28.738 0.154 0.000 0.911 164 Q HN 0.463 nan 8.270 nan 0.000 0.418 165 L N 0.040 121.081 121.223 -0.304 0.000 2.013 165 L HA -0.191 4.119 4.340 -0.051 0.000 0.212 165 L C 2.183 178.807 176.870 -0.409 0.000 1.073 165 L CA 1.633 56.250 54.840 -0.373 0.000 0.753 165 L CB -0.658 41.241 42.059 -0.266 0.000 0.890 165 L HN 0.129 nan 8.230 nan 0.000 0.432 166 V N -0.424 119.204 119.914 -0.476 0.000 2.343 166 V HA -0.306 3.784 4.120 -0.051 0.000 0.247 166 V C 2.556 178.446 176.094 -0.341 0.000 1.051 166 V CA 2.093 64.144 62.300 -0.415 0.000 1.036 166 V CB -0.581 30.992 31.823 -0.417 0.000 0.654 166 V HN 0.461 nan 8.190 nan 0.000 0.451 167 L N -0.877 120.115 121.223 -0.385 0.000 2.141 167 L HA -0.136 4.174 4.340 -0.051 0.000 0.209 167 L C 2.286 178.976 176.870 -0.300 0.000 1.094 167 L CA 1.402 56.032 54.840 -0.351 0.000 0.763 167 L CB -0.444 41.350 42.059 -0.441 0.000 0.908 167 L HN 0.254 nan 8.230 nan 0.000 0.437 168 I N -0.644 119.725 120.570 -0.335 0.000 2.286 168 I HA -0.269 3.870 4.170 -0.051 0.000 0.248 168 I C 2.666 178.646 176.117 -0.228 0.000 1.115 168 I CA 1.213 62.326 61.300 -0.312 0.000 1.392 168 I CB -0.252 37.438 38.000 -0.518 0.000 1.065 168 I HN 0.158 nan 8.210 nan 0.000 0.418 169 R N 0.208 120.572 120.500 -0.226 0.000 2.115 169 R HA -0.163 4.146 4.340 -0.051 0.000 0.230 169 R C 2.249 178.449 176.300 -0.167 0.000 1.111 169 R CA 1.147 57.146 56.100 -0.167 0.000 0.976 169 R CB -0.308 29.894 30.300 -0.164 0.000 0.870 169 R HN 0.526 nan 8.270 nan 0.000 0.445 170 Q N 0.563 120.241 119.800 -0.202 0.000 2.020 170 Q HA -0.170 4.140 4.340 -0.051 0.000 0.202 170 Q C 2.255 178.096 176.000 -0.265 0.000 0.982 170 Q CA 1.299 56.975 55.803 -0.212 0.000 0.838 170 Q CB -0.239 28.366 28.738 -0.221 0.000 0.899 170 Q HN 0.194 nan 8.270 nan 0.000 0.423 171 L N 0.416 121.464 121.223 -0.293 0.000 2.013 171 L HA -0.200 4.109 4.340 -0.051 0.000 0.212 171 L C 2.166 178.873 176.870 -0.272 0.000 1.073 171 L CA 1.580 56.189 54.840 -0.385 0.000 0.753 171 L CB -0.536 41.378 42.059 -0.241 0.000 0.890 171 L HN -0.010 nan 8.230 nan 0.000 0.432 172 V N 0.158 119.987 119.914 -0.141 0.000 2.295 172 V HA -0.300 3.789 4.120 -0.051 0.000 0.246 172 V C 2.803 178.871 176.094 -0.044 0.000 1.049 172 V CA 1.779 64.047 62.300 -0.054 0.000 1.024 172 V CB -1.359 30.442 31.823 -0.038 0.000 0.648 172 V HN 0.664 nan 8.190 nan 0.000 0.447 173 A N 0.064 122.836 122.820 -0.079 0.000 1.845 173 A HA -0.248 4.042 4.320 -0.051 0.000 0.215 173 A C 1.988 179.547 177.584 -0.042 0.000 1.195 173 A CA 2.042 54.045 52.037 -0.056 0.000 0.616 173 A CB -0.802 18.155 19.000 -0.072 0.000 0.832 173 A HN 0.531 nan 8.150 nan 0.000 0.443 174 D N -0.769 119.564 120.400 -0.111 0.000 2.149 174 D HA -0.119 4.490 4.640 -0.051 0.000 0.198 174 D C 0.993 177.368 176.300 0.125 0.000 0.990 174 D CA 1.139 55.080 54.000 -0.098 0.000 0.839 174 D CB -0.304 40.309 40.800 -0.312 0.000 0.948 174 D HN 0.431 nan 8.370 nan 0.000 0.460 175 F N -0.101 119.837 119.950 -0.021 0.000 2.664 175 F HA 0.173 4.670 4.527 -0.051 0.000 0.303 175 F C 0.226 176.017 175.800 -0.015 0.000 1.092 175 F CA -0.792 57.199 58.000 -0.016 0.000 1.305 175 F CB -1.218 37.775 39.000 -0.012 0.000 1.054 175 F HN -0.162 nan 8.300 nan 0.000 0.565 176 N N 0.549 119.339 118.700 0.151 0.000 2.740 176 N HA -0.222 4.487 4.740 -0.051 0.000 0.248 176 N C -0.814 174.735 175.510 0.065 0.000 1.062 176 N CA 0.198 53.294 53.050 0.077 0.000 0.704 176 N CB -1.622 36.901 38.487 0.059 0.000 0.968 176 N HN 0.198 nan 8.380 nan 0.000 0.547 177 L N -0.245 121.021 121.223 0.071 0.000 2.331 177 L HA 0.210 4.519 4.340 -0.051 0.000 0.278 177 L C 0.756 177.642 176.870 0.026 0.000 1.106 177 L CA -0.273 54.600 54.840 0.055 0.000 0.824 177 L CB 0.553 42.654 42.059 0.070 0.000 1.142 177 L HN 0.084 nan 8.230 nan 0.000 0.443 178 D N 3.389 123.799 120.400 0.017 0.000 2.551 178 D HA 0.296 4.905 4.640 -0.051 0.000 0.223 178 D C -0.921 175.380 176.300 0.002 0.000 1.144 178 D CA 0.280 54.283 54.000 0.005 0.000 1.025 178 D CB 0.403 41.202 40.800 -0.001 0.000 1.085 178 D HN 0.175 nan 8.370 nan 0.000 0.506 179 V N 1.193 121.108 119.914 0.002 0.000 2.932 179 V HA 0.754 4.843 4.120 -0.051 0.000 0.307 179 V C -1.340 174.742 176.094 -0.020 0.000 1.147 179 V CA -0.783 61.515 62.300 -0.004 0.000 0.951 179 V CB 1.949 33.779 31.823 0.013 0.000 1.031 179 V HN 0.340 nan 8.190 nan 0.000 0.426 180 A N 5.390 128.184 122.820 -0.043 0.000 2.290 180 A HA 0.775 5.065 4.320 -0.051 0.000 0.310 180 A C -0.607 176.907 177.584 -0.116 0.000 1.202 180 A CA -0.450 51.544 52.037 -0.071 0.000 0.837 180 A CB 1.244 20.198 19.000 -0.078 0.000 1.139 180 A HN 1.182 nan 8.150 nan 0.000 0.509 181 V N 3.706 123.566 119.914 -0.090 0.000 2.364 181 V HA 0.252 4.342 4.120 -0.051 0.000 0.272 181 V C -0.109 175.905 176.094 -0.133 0.000 1.036 181 V CA -0.349 61.904 62.300 -0.078 0.000 0.880 181 V CB 1.171 32.986 31.823 -0.014 0.000 0.991 181 V HN 0.571 nan 8.190 nan 0.000 0.460 182 V N 4.888 124.645 119.914 -0.262 0.000 2.318 182 V HA 0.475 4.565 4.120 -0.051 0.000 0.271 182 V C 0.998 177.069 176.094 -0.039 0.000 1.030 182 V CA -0.419 61.728 62.300 -0.254 0.000 0.844 182 V CB 1.177 32.614 31.823 -0.643 0.000 1.015 182 V HN 0.937 nan 8.190 nan 0.000 0.460 183 G N 4.032 112.853 108.800 0.035 0.000 2.378 183 G HA2 0.444 4.374 3.960 -0.051 0.000 0.255 183 G HA3 0.444 4.374 3.960 -0.051 0.000 0.255 183 G C -0.539 174.440 174.900 0.131 0.000 1.270 183 G CA -0.078 45.085 45.100 0.105 0.000 0.876 183 G HN 0.540 nan 8.290 nan 0.000 0.521 184 V N 5.348 125.362 119.914 0.167 0.000 2.487 184 V HA 0.314 4.403 4.120 -0.051 0.000 0.298 184 V C -1.989 174.185 176.094 0.133 0.000 1.028 184 V CA -1.586 60.808 62.300 0.157 0.000 0.860 184 V CB 2.267 34.201 31.823 0.186 0.000 0.991 184 V HN 0.594 nan 8.190 nan 0.000 0.427 185 P HA 0.109 nan 4.420 nan 0.000 0.268 185 P C 0.019 177.372 177.300 0.089 0.000 1.208 185 P CA 0.070 63.226 63.100 0.094 0.000 0.777 185 P CB 0.222 31.966 31.700 0.073 0.000 0.875 186 T N 1.350 115.953 114.554 0.082 0.000 2.916 186 T HA 0.162 4.482 4.350 -0.051 0.000 0.303 186 T C 0.214 174.949 174.700 0.059 0.000 1.025 186 T CA -0.209 61.935 62.100 0.074 0.000 1.142 186 T CB 0.010 68.916 68.868 0.064 0.000 0.947 186 T HN 0.041 nan 8.240 nan 0.000 0.544 187 V N 5.251 125.201 119.914 0.060 0.000 2.465 187 V HA 0.430 4.520 4.120 -0.051 0.000 0.279 187 V C 0.523 176.635 176.094 0.029 0.000 1.045 187 V CA -0.618 61.712 62.300 0.050 0.000 0.938 187 V CB 0.871 32.735 31.823 0.067 0.000 0.986 187 V HN 0.741 nan 8.190 nan 0.000 0.467 188 R N 2.489 123.002 120.500 0.021 0.000 2.803 188 R HA 0.522 4.831 4.340 -0.051 0.000 0.276 188 R C -0.604 175.696 176.300 0.001 0.000 0.978 188 R CA -0.976 55.128 56.100 0.006 0.000 0.939 188 R CB 1.868 32.174 30.300 0.010 0.000 1.179 188 R HN 0.617 nan 8.270 nan 0.000 0.472 189 E N 0.691 120.885 120.200 -0.011 0.000 2.416 189 E HA 0.010 4.329 4.350 -0.051 0.000 0.254 189 E C 0.858 177.455 176.600 -0.004 0.000 1.241 189 E CA 0.147 56.540 56.400 -0.011 0.000 0.969 189 E CB 0.591 30.279 29.700 -0.021 0.000 0.999 189 E HN 0.761 nan 8.360 nan 0.000 0.481 190 A N 1.371 124.189 122.820 -0.003 0.000 2.125 190 A HA -0.174 4.116 4.320 -0.051 0.000 0.219 190 A C 1.286 178.868 177.584 -0.003 0.000 1.156 190 A CA 1.708 53.745 52.037 -0.001 0.000 0.671 190 A CB -0.329 18.670 19.000 -0.001 0.000 0.794 190 A HN 0.560 nan 8.150 nan 0.000 0.459 191 D N -2.448 117.948 120.400 -0.006 0.000 2.340 191 D HA 0.260 4.870 4.640 -0.051 0.000 0.220 191 D C 1.183 177.480 176.300 -0.005 0.000 1.039 191 D CA 1.037 55.033 54.000 -0.006 0.000 0.866 191 D CB -0.292 40.502 40.800 -0.009 0.000 0.913 191 D HN 0.682 nan 8.370 nan 0.000 0.523 192 G N 0.276 109.075 108.800 -0.003 0.000 2.254 192 G HA2 -0.263 3.666 3.960 -0.051 0.000 0.225 192 G HA3 -0.263 3.666 3.960 -0.051 0.000 0.225 192 G C 0.055 174.953 174.900 -0.004 0.000 1.003 192 G CA -0.001 45.099 45.100 0.000 0.000 0.622 192 G HN 0.432 nan 8.290 nan 0.000 0.507 193 L N 2.468 123.684 121.223 -0.011 0.000 2.628 193 L HA 0.572 4.881 4.340 -0.051 0.000 0.274 193 L C 1.148 178.005 176.870 -0.021 0.000 1.209 193 L CA 0.417 55.246 54.840 -0.018 0.000 0.930 193 L CB 0.058 42.101 42.059 -0.025 0.000 1.183 193 L HN 1.063 nan 8.230 nan 0.000 0.492 194 A N 7.339 130.149 122.820 -0.017 0.000 2.522 194 A HA 0.186 4.475 4.320 -0.051 0.000 0.256 194 A C 0.519 178.073 177.584 -0.051 0.000 1.086 194 A CA -0.229 51.800 52.037 -0.015 0.000 0.763 194 A CB -0.423 18.580 19.000 0.004 0.000 1.024 194 A HN 0.820 nan 8.150 nan 0.000 0.502 195 M N 2.601 122.154 119.600 -0.078 0.000 2.248 195 M HA 0.245 4.695 4.480 -0.051 0.000 0.345 195 M C 0.565 176.674 176.300 -0.319 0.000 1.243 195 M CA 0.823 55.992 55.300 -0.219 0.000 1.090 195 M CB 0.503 32.968 32.600 -0.226 0.000 1.683 195 M HN 0.779 nan 8.290 nan 0.000 0.450 196 S N 0.476 115.925 115.700 -0.418 0.000 2.543 196 S HA 0.324 4.763 4.470 -0.051 0.000 0.274 196 S C 0.547 175.033 174.600 -0.189 0.000 1.149 196 S CA -0.463 57.611 58.200 -0.210 0.000 0.866 196 S CB 1.390 64.579 63.200 -0.018 0.000 1.111 196 S HN 0.771 nan 8.310 nan 0.000 0.457 197 S N 2.940 118.682 115.700 0.069 0.000 2.453 197 S HA 0.021 4.460 4.470 -0.051 0.000 0.231 197 S C 1.582 176.154 174.600 -0.047 0.000 1.005 197 S CA 0.351 58.583 58.200 0.053 0.000 0.949 197 S CB -0.330 62.970 63.200 0.166 0.000 0.774 197 S HN 0.626 nan 8.310 nan 0.000 0.510 198 R N 2.282 122.820 120.500 0.063 0.000 2.241 198 R HA 0.170 4.480 4.340 -0.051 0.000 0.224 198 R C 1.499 177.851 176.300 0.086 0.000 1.101 198 R CA 0.705 56.910 56.100 0.175 0.000 0.995 198 R CB -0.798 29.610 30.300 0.179 0.000 0.870 198 R HN 0.431 nan 8.270 nan 0.000 0.463 199 N N 0.410 119.085 118.700 -0.041 0.000 2.244 199 N HA -0.162 4.548 4.740 -0.051 0.000 0.183 199 N C 1.466 176.902 175.510 -0.123 0.000 1.016 199 N CA 1.210 54.221 53.050 -0.066 0.000 0.866 199 N CB -0.268 38.164 38.487 -0.093 0.000 0.980 199 N HN 0.389 nan 8.380 nan 0.000 0.430 200 R N 0.138 120.481 120.500 -0.262 0.000 2.159 200 R HA -0.143 4.167 4.340 -0.051 0.000 0.237 200 R C 0.676 176.778 176.300 -0.329 0.000 1.131 200 R CA 1.204 57.102 56.100 -0.337 0.000 0.982 200 R CB -0.713 29.315 30.300 -0.454 0.000 0.868 200 R HN 0.250 nan 8.270 nan 0.000 0.453 201 Y N 1.282 121.561 120.300 -0.035 0.000 2.553 201 Y HA 0.248 4.767 4.550 -0.052 0.000 0.303 201 Y C 0.532 176.417 175.900 -0.025 0.000 1.194 201 Y CA -0.134 57.948 58.100 -0.030 0.000 1.305 201 Y CB -0.039 38.401 38.460 -0.032 0.000 1.045 201 Y HN -0.053 nan 8.280 nan 0.000 0.514 202 L N 1.781 123.041 121.223 0.061 0.000 2.276 202 L HA 0.243 4.553 4.340 -0.051 0.000 0.286 202 L C -0.020 176.859 176.870 0.014 0.000 1.061 202 L CA -0.989 53.872 54.840 0.034 0.000 0.807 202 L CB 0.745 42.810 42.059 0.010 0.000 1.177 202 L HN 0.156 nan 8.230 nan 0.000 0.429 203 D N 3.044 123.455 120.400 0.017 0.000 2.354 203 D HA 0.197 4.807 4.640 -0.051 0.000 0.247 203 D C -1.945 174.355 176.300 -0.001 0.000 1.138 203 D CA -1.885 52.119 54.000 0.007 0.000 0.958 203 D CB 0.342 41.148 40.800 0.010 0.000 1.144 203 D HN 0.117 nan 8.370 nan 0.000 0.458 204 P HA -0.315 nan 4.420 nan 0.000 0.222 204 P C 1.041 178.338 177.300 -0.005 0.000 1.155 204 P CA 3.085 66.182 63.100 -0.006 0.000 0.890 204 P CB -0.030 31.667 31.700 -0.005 0.000 0.790 205 A N -0.969 121.849 122.820 -0.003 0.000 1.835 205 A HA -0.217 4.072 4.320 -0.051 0.000 0.213 205 A C 2.246 179.828 177.584 -0.003 0.000 1.210 205 A CA 1.603 53.639 52.037 -0.003 0.000 0.605 205 A CB -1.333 17.666 19.000 -0.002 0.000 0.860 205 A HN 0.171 nan 8.150 nan 0.000 0.447 206 Q N -0.925 118.874 119.800 -0.001 0.000 2.112 206 Q HA -0.268 4.042 4.340 -0.051 0.000 0.206 206 Q C 2.259 178.257 176.000 -0.004 0.000 0.987 206 Q CA 1.902 57.704 55.803 -0.001 0.000 0.858 206 Q CB -0.280 28.462 28.738 0.005 0.000 0.905 206 Q HN 0.518 nan 8.270 nan 0.000 0.420 207 R N 0.927 121.424 120.500 -0.005 0.000 2.127 207 R HA -0.140 4.170 4.340 -0.051 0.000 0.238 207 R C 1.831 178.125 176.300 -0.011 0.000 1.134 207 R CA 1.725 57.819 56.100 -0.011 0.000 0.975 207 R CB -0.669 29.622 30.300 -0.014 0.000 0.865 207 R HN 0.296 nan 8.270 nan 0.000 0.447 208 A N -0.154 122.661 122.820 -0.009 0.000 1.898 208 A HA 0.150 4.440 4.320 -0.051 0.000 0.214 208 A C 2.317 179.895 177.584 -0.009 0.000 1.183 208 A CA 1.270 53.301 52.037 -0.009 0.000 0.622 208 A CB -0.890 18.105 19.000 -0.008 0.000 0.824 208 A HN 0.430 nan 8.150 nan 0.000 0.444 209 A N -0.125 122.690 122.820 -0.008 0.000 2.015 209 A HA 0.234 4.523 4.320 -0.051 0.000 0.219 209 A C 2.347 179.925 177.584 -0.011 0.000 1.163 209 A CA 1.687 53.719 52.037 -0.009 0.000 0.646 209 A CB -0.769 18.226 19.000 -0.008 0.000 0.806 209 A HN 0.992 nan 8.150 nan 0.000 0.448 210 A N -0.663 122.151 122.820 -0.011 0.000 2.019 210 A HA 0.008 4.298 4.320 -0.051 0.000 0.219 210 A C 2.152 179.727 177.584 -0.014 0.000 1.164 210 A CA 1.426 53.455 52.037 -0.013 0.000 0.644 210 A CB -0.879 18.113 19.000 -0.013 0.000 0.805 210 A HN 0.698 nan 8.150 nan 0.000 0.449 211 V N -0.081 119.825 119.914 -0.013 0.000 2.688 211 V HA -0.209 3.881 4.120 -0.051 0.000 0.256 211 V C 2.654 178.742 176.094 -0.010 0.000 1.084 211 V CA 1.916 64.209 62.300 -0.011 0.000 1.103 211 V CB -0.758 31.059 31.823 -0.010 0.000 0.688 211 V HN 0.614 nan 8.190 nan 0.000 0.480 212 A N -0.553 122.261 122.820 -0.011 0.000 2.024 212 A HA -0.176 4.114 4.320 -0.051 0.000 0.220 212 A C 2.015 179.592 177.584 -0.012 0.000 1.164 212 A CA 2.059 54.090 52.037 -0.011 0.000 0.643 212 A CB -0.454 18.538 19.000 -0.012 0.000 0.806 212 A HN 0.539 nan 8.150 nan 0.000 0.451 213 L N 0.239 121.453 121.223 -0.015 0.000 2.023 213 L HA -0.128 4.181 4.340 -0.051 0.000 0.205 213 L C 3.058 179.921 176.870 -0.011 0.000 1.073 213 L CA 2.264 57.093 54.840 -0.018 0.000 0.745 213 L CB -0.704 41.340 42.059 -0.025 0.000 0.900 213 L HN 0.540 nan 8.230 nan 0.000 0.435 214 S N -0.541 115.155 115.700 -0.007 0.000 2.368 214 S HA -0.185 4.255 4.470 -0.051 0.000 0.225 214 S C 2.161 176.764 174.600 0.006 0.000 1.030 214 S CA 0.887 59.087 58.200 0.000 0.000 0.999 214 S CB -0.891 62.309 63.200 0.001 0.000 0.844 214 S HN 0.321 nan 8.310 nan 0.000 0.459 215 A N 2.306 125.127 122.820 0.003 0.000 1.902 215 A HA 0.234 4.524 4.320 -0.051 0.000 0.217 215 A C 2.557 180.147 177.584 0.011 0.000 1.181 215 A CA 1.920 53.960 52.037 0.005 0.000 0.623 215 A CB -1.509 17.489 19.000 -0.002 0.000 0.818 215 A HN 0.879 nan 8.150 nan 0.000 0.443 216 A N -0.411 122.413 122.820 0.006 0.000 1.902 216 A HA -0.011 4.279 4.320 -0.051 0.000 0.217 216 A C 2.192 179.784 177.584 0.014 0.000 1.181 216 A CA 1.463 53.504 52.037 0.008 0.000 0.623 216 A CB -0.557 18.443 19.000 0.000 0.000 0.818 216 A HN 0.469 nan 8.150 nan 0.000 0.443 217 L N -0.200 121.029 121.223 0.010 0.000 2.027 217 L HA -0.157 4.152 4.340 -0.051 0.000 0.206 217 L C 3.048 179.934 176.870 0.027 0.000 1.074 217 L CA 1.890 56.735 54.840 0.008 0.000 0.745 217 L CB -0.822 41.236 42.059 -0.002 0.000 0.898 217 L HN 0.658 nan 8.230 nan 0.000 0.433 218 T N -2.929 111.654 114.554 0.048 0.000 2.904 218 T HA -0.033 4.286 4.350 -0.051 0.000 0.267 218 T C 1.907 176.715 174.700 0.180 0.000 1.059 218 T CA 0.766 62.932 62.100 0.111 0.000 1.137 218 T CB -0.245 68.685 68.868 0.104 0.000 0.879 218 T HN 0.283 nan 8.240 nan 0.000 0.467 219 A N 2.142 125.018 122.820 0.094 0.000 1.877 219 A HA 0.301 4.590 4.320 -0.051 0.000 0.216 219 A C 2.874 180.512 177.584 0.090 0.000 1.186 219 A CA 1.962 54.049 52.037 0.083 0.000 0.620 219 A CB -1.519 17.502 19.000 0.035 0.000 0.822 219 A HN 0.750 nan 8.150 nan 0.000 0.443 220 A N -0.098 122.753 122.820 0.052 0.000 1.908 220 A HA 0.081 4.370 4.320 -0.051 0.000 0.218 220 A C 2.516 180.106 177.584 0.011 0.000 1.181 220 A CA 2.374 54.427 52.037 0.027 0.000 0.627 220 A CB -1.100 17.906 19.000 0.010 0.000 0.818 220 A HN 1.160 nan 8.150 nan 0.000 0.445 221 A N -1.210 121.610 122.820 -0.001 0.000 1.940 221 A HA -0.209 4.080 4.320 -0.051 0.000 0.219 221 A C 2.040 179.506 177.584 -0.198 0.000 1.176 221 A CA 1.643 53.614 52.037 -0.109 0.000 0.631 221 A CB -0.862 18.045 19.000 -0.155 0.000 0.814 221 A HN 0.732 nan 8.150 nan 0.000 0.446 222 H N -1.167 117.899 119.070 -0.007 0.000 2.415 222 H HA 0.156 4.682 4.556 -0.050 0.000 0.297 222 H C 2.429 177.755 175.328 -0.005 0.000 1.048 222 H CA 1.008 57.053 56.048 -0.005 0.000 1.365 222 H CB -0.172 29.588 29.762 -0.004 0.000 1.421 222 H HN 0.540 nan 8.280 nan 0.000 0.533 223 A N 1.365 124.245 122.820 0.100 0.000 2.121 223 A HA 0.036 4.325 4.320 -0.051 0.000 0.218 223 A C 2.542 180.139 177.584 0.022 0.000 1.154 223 A CA 0.965 53.033 52.037 0.052 0.000 0.679 223 A CB -0.494 18.531 19.000 0.041 0.000 0.795 223 A HN 0.401 nan 8.150 nan 0.000 0.458 224 A N 0.142 122.964 122.820 0.003 0.000 2.076 224 A HA -0.105 4.185 4.320 -0.051 0.000 0.220 224 A C 2.289 179.866 177.584 -0.011 0.000 1.160 224 A CA 2.149 54.178 52.037 -0.013 0.000 0.653 224 A CB -1.317 17.662 19.000 -0.036 0.000 0.801 224 A HN 0.778 nan 8.150 nan 0.000 0.455 225 T N -2.734 111.817 114.554 -0.005 0.000 2.977 225 T HA 0.129 4.449 4.350 -0.051 0.000 0.271 225 T C 1.449 176.151 174.700 0.002 0.000 1.105 225 T CA 1.278 63.377 62.100 -0.002 0.000 1.116 225 T CB -0.295 68.577 68.868 0.007 0.000 0.878 225 T HN 0.589 nan 8.240 nan 0.000 0.509 226 A N 0.682 123.505 122.820 0.005 0.000 2.308 226 A HA 0.672 4.962 4.320 -0.051 0.000 0.217 226 A C 1.294 178.880 177.584 0.002 0.000 1.216 226 A CA 0.237 52.277 52.037 0.005 0.000 0.864 226 A CB -0.715 18.290 19.000 0.009 0.000 0.902 226 A HN 1.323 nan 8.150 nan 0.000 0.499 227 G N -2.382 106.418 108.800 -0.001 0.000 2.592 227 G HA2 0.272 4.202 3.960 -0.051 0.000 0.684 227 G HA3 0.272 4.202 3.960 -0.051 0.000 0.684 227 G C 0.775 175.673 174.900 -0.003 0.000 1.291 227 G CA -0.223 44.875 45.100 -0.003 0.000 0.891 227 G HN 1.210 nan 8.290 nan 0.000 0.544 228 A N -0.989 121.828 122.820 -0.004 0.000 1.897 228 A HA 0.082 4.372 4.320 -0.051 0.000 0.215 228 A C 2.294 179.877 177.584 -0.000 0.000 1.181 228 A CA 2.632 54.667 52.037 -0.004 0.000 0.620 228 A CB -0.476 18.521 19.000 -0.005 0.000 0.821 228 A HN 1.318 nan 8.150 nan 0.000 0.443 229 Q N 0.021 119.822 119.800 0.001 0.000 2.084 229 Q HA -0.050 4.260 4.340 -0.051 0.000 0.202 229 Q C 2.025 178.027 176.000 0.005 0.000 0.978 229 Q CA 2.127 57.932 55.803 0.003 0.000 0.844 229 Q CB -0.579 28.161 28.738 0.003 0.000 0.898 229 Q HN 0.551 nan 8.270 nan 0.000 0.426 230 A N 0.214 123.037 122.820 0.005 0.000 1.908 230 A HA -0.093 4.197 4.320 -0.051 0.000 0.218 230 A C 2.274 179.864 177.584 0.009 0.000 1.181 230 A CA 1.922 53.963 52.037 0.007 0.000 0.627 230 A CB -1.155 17.849 19.000 0.008 0.000 0.818 230 A HN 0.533 nan 8.150 nan 0.000 0.445 231 A N -0.558 122.266 122.820 0.006 0.000 1.898 231 A HA 0.055 4.344 4.320 -0.051 0.000 0.216 231 A C 2.169 179.757 177.584 0.007 0.000 1.181 231 A CA 1.363 53.403 52.037 0.006 0.000 0.620 231 A CB -0.516 18.482 19.000 -0.003 0.000 0.819 231 A HN 0.452 nan 8.150 nan 0.000 0.442 232 L N -0.550 120.677 121.223 0.007 0.000 2.056 232 L HA -0.163 4.146 4.340 -0.051 0.000 0.207 232 L C 1.960 178.836 176.870 0.010 0.000 1.078 232 L CA 1.369 56.214 54.840 0.009 0.000 0.749 232 L CB -0.483 41.582 42.059 0.010 0.000 0.901 232 L HN 0.269 nan 8.230 nan 0.000 0.433 233 D N -0.088 120.317 120.400 0.009 0.000 2.178 233 D HA -0.117 4.492 4.640 -0.051 0.000 0.202 233 D C 2.187 178.492 176.300 0.009 0.000 0.974 233 D CA 1.286 55.291 54.000 0.008 0.000 0.841 233 D CB 0.008 40.812 40.800 0.007 0.000 0.953 233 D HN 0.300 nan 8.370 nan 0.000 0.478 234 A N 0.845 123.671 122.820 0.010 0.000 1.898 234 A HA 0.026 4.315 4.320 -0.051 0.000 0.216 234 A C 2.279 179.869 177.584 0.011 0.000 1.181 234 A CA 1.932 53.976 52.037 0.012 0.000 0.620 234 A CB -0.664 18.346 19.000 0.018 0.000 0.819 234 A HN 0.220 nan 8.150 nan 0.000 0.442 235 A N -0.496 122.331 122.820 0.011 0.000 1.898 235 A HA -0.114 4.175 4.320 -0.051 0.000 0.216 235 A C 2.185 179.772 177.584 0.005 0.000 1.181 235 A CA 1.944 53.986 52.037 0.008 0.000 0.620 235 A CB -0.438 18.567 19.000 0.008 0.000 0.819 235 A HN 0.368 nan 8.150 nan 0.000 0.442 236 R N 0.469 120.973 120.500 0.007 0.000 2.091 236 R HA -0.057 4.252 4.340 -0.051 0.000 0.238 236 R C 2.150 178.452 176.300 0.003 0.000 1.136 236 R CA 1.971 58.074 56.100 0.006 0.000 0.959 236 R CB -1.236 29.069 30.300 0.008 0.000 0.856 236 R HN 0.415 nan 8.270 nan 0.000 0.437 237 A N -0.510 122.313 122.820 0.004 0.000 1.930 237 A HA -0.064 4.226 4.320 -0.051 0.000 0.217 237 A C 2.384 179.968 177.584 0.000 0.000 1.175 237 A CA 1.602 53.641 52.037 0.002 0.000 0.627 237 A CB -0.511 18.491 19.000 0.003 0.000 0.815 237 A HN 0.168 nan 8.150 nan 0.000 0.443 238 V N -0.077 119.837 119.914 0.001 0.000 2.453 238 V HA -0.201 3.888 4.120 -0.051 0.000 0.247 238 V C 2.504 178.596 176.094 -0.004 0.000 1.048 238 V CA 1.750 64.049 62.300 -0.001 0.000 1.049 238 V CB -0.654 31.169 31.823 -0.000 0.000 0.672 238 V HN 0.558 nan 8.190 nan 0.000 0.457 239 L N -0.271 120.950 121.223 -0.005 0.000 2.093 239 L HA -0.136 4.173 4.340 -0.051 0.000 0.208 239 L C 2.258 179.124 176.870 -0.007 0.000 1.085 239 L CA 1.303 56.138 54.840 -0.008 0.000 0.755 239 L CB -0.646 41.406 42.059 -0.011 0.000 0.904 239 L HN 0.320 nan 8.230 nan 0.000 0.435 240 D N 0.384 120.782 120.400 -0.004 0.000 2.219 240 D HA -0.110 4.499 4.640 -0.051 0.000 0.205 240 D C 1.985 178.283 176.300 -0.003 0.000 0.970 240 D CA 1.268 55.266 54.000 -0.003 0.000 0.851 240 D CB 0.067 40.866 40.800 -0.001 0.000 0.943 240 D HN 0.294 nan 8.370 nan 0.000 0.488 241 A N -0.086 122.732 122.820 -0.004 0.000 2.238 241 A HA 0.442 4.731 4.320 -0.051 0.000 0.208 241 A C 0.938 178.519 177.584 -0.005 0.000 1.177 241 A CA 0.283 52.318 52.037 -0.004 0.000 0.804 241 A CB 0.011 19.009 19.000 -0.004 0.000 0.823 241 A HN 0.143 nan 8.150 nan 0.000 0.482 242 A N 1.235 124.052 122.820 -0.006 0.000 2.318 242 A HA 0.670 4.959 4.320 -0.051 0.000 0.324 242 A C -2.883 174.697 177.584 -0.007 0.000 1.170 242 A CA -1.834 50.199 52.037 -0.007 0.000 0.810 242 A CB 0.719 19.713 19.000 -0.009 0.000 1.198 242 A HN 0.144 nan 8.150 nan 0.000 0.484 243 P HA 0.310 nan 4.420 nan 0.000 0.282 243 P C 0.656 177.952 177.300 -0.006 0.000 1.274 243 P CA 0.860 63.956 63.100 -0.006 0.000 0.770 243 P CB 0.838 32.535 31.700 -0.005 0.000 0.867 244 G N 2.577 111.373 108.800 -0.006 0.000 2.393 244 G HA2 -0.184 3.745 3.960 -0.051 0.000 0.299 244 G HA3 -0.184 3.745 3.960 -0.051 0.000 0.299 244 G C -0.134 174.761 174.900 -0.009 0.000 0.990 244 G CA -0.252 44.843 45.100 -0.007 0.000 1.118 244 G HN 0.520 nan 8.290 nan 0.000 0.513 245 V N 0.554 120.461 119.914 -0.012 0.000 2.370 245 V HA 0.724 4.813 4.120 -0.051 0.000 0.283 245 V C 0.619 176.702 176.094 -0.018 0.000 1.023 245 V CA -0.088 62.202 62.300 -0.017 0.000 0.857 245 V CB 1.603 33.415 31.823 -0.018 0.000 0.985 245 V HN 1.146 nan 8.190 nan 0.000 0.443 246 A N 5.673 128.480 122.820 -0.022 0.000 2.256 246 A HA 0.694 4.983 4.320 -0.051 0.000 0.317 246 A C -0.455 177.110 177.584 -0.032 0.000 1.318 246 A CA -0.454 51.571 52.037 -0.021 0.000 0.894 246 A CB 0.948 19.939 19.000 -0.015 0.000 1.165 246 A HN 0.623 nan 8.150 nan 0.000 0.525 247 V N 3.891 123.788 119.914 -0.029 0.000 2.439 247 V HA 0.030 4.119 4.120 -0.051 0.000 0.271 247 V C 0.817 176.888 176.094 -0.038 0.000 1.040 247 V CA 0.365 62.638 62.300 -0.045 0.000 1.002 247 V CB 0.727 32.533 31.823 -0.029 0.000 1.000 247 V HN 1.028 nan 8.190 nan 0.000 0.477 248 D N 3.020 123.370 120.400 -0.084 0.000 2.107 248 D HA 0.054 4.663 4.640 -0.051 0.000 0.204 248 D C 0.069 176.393 176.300 0.041 0.000 0.978 248 D CA 1.800 55.772 54.000 -0.047 0.000 0.852 248 D CB 0.189 40.913 40.800 -0.127 0.000 1.008 248 D HN 0.723 nan 8.370 nan 0.000 0.458 249 Y N -1.968 118.339 120.300 0.011 0.000 2.625 249 Y HA 0.628 5.147 4.550 -0.053 0.000 0.338 249 Y C -1.705 174.201 175.900 0.009 0.000 1.123 249 Y CA -1.763 56.343 58.100 0.011 0.000 1.046 249 Y CB 1.117 39.587 38.460 0.015 0.000 1.299 249 Y HN -0.174 nan 8.280 nan 0.000 0.464 250 L N 1.790 123.161 121.223 0.247 0.000 2.620 250 L HA 0.571 4.880 4.340 -0.051 0.000 0.261 250 L C -1.729 175.232 176.870 0.153 0.000 0.978 250 L CA -0.320 54.612 54.840 0.153 0.000 0.897 250 L CB 1.629 43.722 42.059 0.058 0.000 1.207 250 L HN 0.851 nan 8.230 nan 0.000 0.425 251 E N 3.866 124.168 120.200 0.170 0.000 2.272 251 E HA 0.466 4.785 4.350 -0.051 0.000 0.269 251 E C -1.738 174.892 176.600 0.050 0.000 0.877 251 E CA -1.042 55.413 56.400 0.092 0.000 0.755 251 E CB 3.077 32.811 29.700 0.057 0.000 1.192 251 E HN 0.473 nan 8.360 nan 0.000 0.422 252 L N 3.533 124.769 121.223 0.021 0.000 2.280 252 L HA 0.429 4.738 4.340 -0.051 0.000 0.287 252 L C -0.748 176.119 176.870 -0.004 0.000 1.023 252 L CA -0.027 54.815 54.840 0.003 0.000 0.819 252 L CB 0.539 42.597 42.059 -0.001 0.000 1.212 252 L HN 0.445 nan 8.230 nan 0.000 0.420 253 R N 2.431 122.926 120.500 -0.009 0.000 2.912 253 R HA 0.354 4.663 4.340 -0.051 0.000 0.262 253 R C -1.139 175.160 176.300 -0.002 0.000 1.057 253 R CA -1.139 54.959 56.100 -0.004 0.000 0.981 253 R CB 1.485 31.789 30.300 0.006 0.000 1.201 253 R HN 0.689 nan 8.270 nan 0.000 0.484 254 D N 0.640 121.043 120.400 0.004 0.000 2.390 254 D HA -0.056 4.553 4.640 -0.051 0.000 0.236 254 D C 1.446 177.772 176.300 0.044 0.000 1.189 254 D CA 0.045 54.052 54.000 0.012 0.000 0.887 254 D CB 0.694 41.497 40.800 0.005 0.000 1.198 254 D HN 0.537 nan 8.370 nan 0.000 0.444 255 I N -0.345 120.259 120.570 0.056 0.000 2.756 255 I HA 0.138 4.277 4.170 -0.051 0.000 0.262 255 I C 1.504 177.722 176.117 0.168 0.000 1.225 255 I CA 1.040 62.420 61.300 0.132 0.000 1.472 255 I CB -0.170 37.898 38.000 0.115 0.000 1.094 255 I HN 0.337 nan 8.210 nan 0.000 0.454 256 G N 0.497 109.336 108.800 0.065 0.000 3.088 256 G HA2 0.314 4.243 3.960 -0.051 0.000 0.217 256 G HA3 0.314 4.243 3.960 -0.051 0.000 0.217 256 G C 0.902 175.796 174.900 -0.009 0.000 1.159 256 G CA -0.087 45.014 45.100 0.002 0.000 0.760 256 G HN 0.443 nan 8.290 nan 0.000 0.550 257 L N -1.021 120.224 121.223 0.037 0.000 4.236 257 L HA -0.137 4.172 4.340 -0.051 0.000 0.399 257 L C 1.372 178.231 176.870 -0.018 0.000 1.146 257 L CA -0.273 54.581 54.840 0.024 0.000 0.947 257 L CB -1.755 40.312 42.059 0.013 0.000 2.149 257 L HN 0.359 nan 8.230 nan 0.000 0.705 264 G N 0.082 108.875 108.800 -0.012 0.000 2.552 264 G HA2 -0.193 3.736 3.960 -0.051 0.000 0.267 264 G HA3 -0.193 3.736 3.960 -0.051 0.000 0.267 264 G C -0.937 173.954 174.900 -0.016 0.000 1.174 264 G CA 0.328 45.421 45.100 -0.012 0.000 0.955 264 G HN 1.026 nan 8.290 nan 0.000 0.546 265 S N 1.008 116.701 115.700 -0.013 0.000 2.449 265 S HA 0.758 5.197 4.470 -0.051 0.000 0.310 265 S C 0.502 175.093 174.600 -0.014 0.000 1.096 265 S CA 0.384 58.575 58.200 -0.016 0.000 1.095 265 S CB 1.357 64.550 63.200 -0.010 0.000 1.007 265 S HN 1.720 nan 8.310 nan 0.000 0.474 266 G N 1.483 110.267 108.800 -0.026 0.000 2.975 266 G HA2 0.762 4.691 3.960 -0.051 0.000 0.291 266 G HA3 0.762 4.691 3.960 -0.051 0.000 0.291 266 G C -1.613 173.248 174.900 -0.065 0.000 1.334 266 G CA -0.788 44.294 45.100 -0.030 0.000 0.843 266 G HN 0.519 nan 8.290 nan 0.000 0.548 267 R N -1.044 119.405 120.500 -0.085 0.000 2.564 267 R HA 0.606 4.915 4.340 -0.051 0.000 0.284 267 R C -1.770 174.460 176.300 -0.116 0.000 1.031 267 R CA -0.627 55.367 56.100 -0.177 0.000 0.904 267 R CB 1.657 31.745 30.300 -0.353 0.000 1.199 267 R HN 0.523 nan 8.270 nan 0.000 0.443 268 L N 5.220 126.378 121.223 -0.108 0.000 2.282 268 L HA 0.626 4.935 4.340 -0.051 0.000 0.288 268 L C -1.708 175.141 176.870 -0.034 0.000 1.033 268 L CA -0.283 54.528 54.840 -0.049 0.000 0.807 268 L CB 1.159 43.197 42.059 -0.035 0.000 1.209 268 L HN 0.624 nan 8.230 nan 0.000 0.423 269 L N 5.849 127.095 121.223 0.038 0.000 2.386 269 L HA 0.748 5.057 4.340 -0.051 0.000 0.271 269 L C -0.720 176.239 176.870 0.148 0.000 0.993 269 L CA -0.557 54.347 54.840 0.107 0.000 0.819 269 L CB 1.988 44.167 42.059 0.200 0.000 1.294 269 L HN 0.383 nan 8.230 nan 0.000 0.414 270 V N 1.721 121.661 119.914 0.043 0.000 2.789 270 V HA 0.963 5.052 4.120 -0.051 0.000 0.311 270 V C -1.126 174.780 176.094 -0.315 0.000 1.073 270 V CA -0.226 62.006 62.300 -0.113 0.000 0.921 270 V CB 1.965 33.746 31.823 -0.070 0.000 1.009 270 V HN 0.899 nan 8.190 nan 0.000 0.426 271 A N 4.919 127.345 122.820 -0.657 0.000 2.398 271 A HA 1.034 5.323 4.320 -0.051 0.000 0.301 271 A C -0.563 176.798 177.584 -0.371 0.000 1.041 271 A CA 0.044 51.732 52.037 -0.583 0.000 0.711 271 A CB 1.756 20.166 19.000 -0.983 0.000 1.240 271 A HN 2.054 nan 8.150 nan 0.000 0.420 272 A N 2.168 124.869 122.820 -0.199 0.000 2.572 272 A HA 0.836 5.126 4.320 -0.051 0.000 0.295 272 A C -0.593 176.946 177.584 -0.074 0.000 1.072 272 A CA -0.714 51.251 52.037 -0.119 0.000 0.691 272 A CB 1.273 20.220 19.000 -0.088 0.000 1.291 272 A HN 0.817 nan 8.150 nan 0.000 0.404 273 R N -0.184 120.285 120.500 -0.051 0.000 2.540 273 R HA 0.683 4.992 4.340 -0.051 0.000 0.287 273 R C -1.576 174.711 176.300 -0.022 0.000 0.980 273 R CA -0.522 55.559 56.100 -0.032 0.000 0.966 273 R CB 1.303 31.588 30.300 -0.026 0.000 1.106 273 R HN 0.492 nan 8.270 nan 0.000 0.480 274 L N 2.526 123.741 121.223 -0.012 0.000 2.427 274 L HA 0.349 4.658 4.340 -0.051 0.000 0.264 274 L C 0.720 177.590 176.870 0.000 0.000 0.989 274 L CA 0.084 54.921 54.840 -0.006 0.000 0.865 274 L CB 1.745 43.803 42.059 -0.002 0.000 1.209 274 L HN 0.973 nan 8.230 nan 0.000 0.430 275 G N 2.189 110.987 108.800 -0.003 0.000 2.565 275 G HA2 -0.394 3.535 3.960 -0.051 0.000 0.295 275 G HA3 -0.394 3.535 3.960 -0.051 0.000 0.295 275 G C 0.783 175.677 174.900 -0.011 0.000 1.165 275 G CA 0.635 45.732 45.100 -0.004 0.000 0.977 275 G HN 0.618 nan 8.290 nan 0.000 0.546 276 T N -1.548 112.997 114.554 -0.015 0.000 3.081 276 T HA 0.383 4.702 4.350 -0.051 0.000 0.250 276 T C 1.020 175.701 174.700 -0.033 0.000 1.100 276 T CA 1.462 63.544 62.100 -0.030 0.000 1.038 276 T CB 0.103 68.942 68.868 -0.048 0.000 0.962 276 T HN 0.787 nan 8.240 nan 0.000 0.516 277 T N 3.192 117.738 114.554 -0.013 0.000 2.723 277 T HA 0.337 4.657 4.350 -0.051 0.000 0.297 277 T C -0.092 174.611 174.700 0.004 0.000 0.925 277 T CA -0.488 61.617 62.100 0.008 0.000 1.030 277 T CB 0.848 69.747 68.868 0.053 0.000 0.905 277 T HN 0.243 nan 8.240 nan 0.000 0.502 278 R N 3.597 124.096 120.500 -0.001 0.000 2.234 278 R HA 0.494 4.804 4.340 -0.051 0.000 0.324 278 R C -0.722 175.577 176.300 -0.003 0.000 1.054 278 R CA -0.431 55.661 56.100 -0.014 0.000 0.912 278 R CB 0.313 30.600 30.300 -0.021 0.000 1.030 278 R HN 0.575 nan 8.270 nan 0.000 0.455 279 L N 5.378 126.588 121.223 -0.022 0.000 2.334 279 L HA 0.557 4.866 4.340 -0.051 0.000 0.273 279 L C -0.558 176.286 176.870 -0.044 0.000 1.013 279 L CA -0.944 53.886 54.840 -0.016 0.000 0.816 279 L CB 1.655 43.705 42.059 -0.014 0.000 1.278 279 L HN 0.411 nan 8.230 nan 0.000 0.431 280 L N 1.237 122.452 121.223 -0.013 0.000 2.354 280 L HA 0.709 5.018 4.340 -0.051 0.000 0.269 280 L C -1.181 175.694 176.870 0.008 0.000 1.005 280 L CA -0.562 54.271 54.840 -0.010 0.000 0.819 280 L CB 2.119 44.210 42.059 0.053 0.000 1.311 280 L HN 0.545 nan 8.230 nan 0.000 0.423 281 D N 0.744 121.147 120.400 0.004 0.000 2.623 281 D HA 0.448 5.058 4.640 -0.051 0.000 0.241 281 D C -1.707 174.603 176.300 0.017 0.000 1.241 281 D CA -0.325 53.685 54.000 0.016 0.000 0.788 281 D CB 2.664 43.463 40.800 -0.002 0.000 1.413 281 D HN 0.738 nan 8.370 nan 0.000 0.429 282 N N 0.367 119.069 118.700 0.004 0.000 2.825 282 N HA 0.714 5.423 4.740 -0.051 0.000 0.253 282 N C -1.664 173.801 175.510 -0.076 0.000 1.426 282 N CA -0.748 52.273 53.050 -0.048 0.000 0.851 282 N CB 1.914 40.342 38.487 -0.099 0.000 1.470 282 N HN 0.399 nan 8.380 nan 0.000 0.517 283 I N -0.595 119.903 120.570 -0.120 0.000 2.918 283 I HA 0.707 4.847 4.170 -0.051 0.000 0.301 283 I C -0.953 175.072 176.117 -0.153 0.000 1.312 283 I CA -1.052 60.186 61.300 -0.104 0.000 1.007 283 I CB 2.111 40.078 38.000 -0.055 0.000 1.281 283 I HN 0.955 nan 8.210 nan 0.000 0.440 284 A N 6.759 129.502 122.820 -0.128 0.000 2.445 284 A HA 0.597 4.887 4.320 -0.051 0.000 0.242 284 A C -0.663 176.866 177.584 -0.092 0.000 1.075 284 A CA 0.154 52.124 52.037 -0.112 0.000 0.777 284 A CB 0.156 19.113 19.000 -0.072 0.000 1.013 284 A HN 0.512 nan 8.150 nan 0.000 0.493 285 I N 1.326 121.847 120.570 -0.082 0.000 2.569 285 I HA 0.287 4.426 4.170 -0.051 0.000 0.290 285 I C -0.885 175.197 176.117 -0.059 0.000 1.088 285 I CA -0.302 60.955 61.300 -0.072 0.000 1.047 285 I CB 2.127 40.090 38.000 -0.060 0.000 1.237 285 I HN 0.741 nan 8.210 nan 0.000 0.421 286 E N 5.902 126.064 120.200 -0.063 0.000 2.114 286 E HA 0.426 4.745 4.350 -0.051 0.000 0.266 286 E C -0.659 175.917 176.600 -0.041 0.000 0.896 286 E CA -0.528 55.843 56.400 -0.047 0.000 0.750 286 E CB 1.838 31.510 29.700 -0.048 0.000 1.121 286 E HN 0.266 nan 8.360 nan 0.000 0.413 287 I N 2.804 123.357 120.570 -0.029 0.000 2.379 287 I HA 0.251 4.390 4.170 -0.051 0.000 0.290 287 I C 1.491 177.598 176.117 -0.017 0.000 1.063 287 I CA 0.384 61.671 61.300 -0.022 0.000 1.351 287 I CB 0.120 38.110 38.000 -0.017 0.000 1.410 287 I HN 0.883 nan 8.210 nan 0.000 0.505 288 G N 4.733 113.524 108.800 -0.015 0.000 2.199 288 G HA2 -0.225 3.704 3.960 -0.051 0.000 0.254 288 G HA3 -0.225 3.704 3.960 -0.051 0.000 0.254 288 G C 0.437 175.330 174.900 -0.013 0.000 0.982 288 G CA 0.309 45.403 45.100 -0.011 0.000 0.632 288 G HN 0.572 nan 8.290 nan 0.000 0.529 289 T N 0.000 114.542 114.554 -0.020 0.000 3.816 289 T HA 0.000 4.319 4.350 -0.051 0.000 0.228 289 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 289 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658