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 3ghc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFSRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKSRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.080 176.094 -0.023 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 G N 1.547 110.328 108.800 -0.031 0.000 2.666 2 G HA2 0.546 4.503 3.960 -0.006 0.000 0.207 2 G HA3 0.546 4.503 3.960 -0.006 0.000 0.207 2 G C 0.443 175.295 174.900 -0.080 0.000 1.481 2 G CA 0.336 45.412 45.100 -0.041 0.000 1.071 2 G HN 1.266 nan 8.290 nan 0.000 0.572 3 S N -1.185 114.444 115.700 -0.118 0.000 2.593 3 S HA 0.445 4.911 4.470 -0.006 0.000 0.269 3 S C -0.376 174.075 174.600 -0.249 0.000 1.334 3 S CA -0.474 57.611 58.200 -0.191 0.000 1.015 3 S CB 1.368 64.433 63.200 -0.224 0.000 0.912 3 S HN 0.600 nan 8.310 nan 0.000 0.541 4 L N 1.951 123.026 121.223 -0.247 0.000 2.317 4 L HA 0.616 4.953 4.340 -0.006 0.000 0.281 4 L C -0.883 175.834 176.870 -0.254 0.000 1.024 4 L CA -0.191 54.519 54.840 -0.217 0.000 0.810 4 L CB 0.979 42.972 42.059 -0.110 0.000 1.240 4 L HN 0.837 nan 8.230 nan 0.000 0.427 5 N N 3.334 121.857 118.700 -0.294 0.000 2.331 5 N HA 0.447 5.183 4.740 -0.006 0.000 0.280 5 N C -1.651 173.875 175.510 0.027 0.000 1.155 5 N CA -0.447 52.429 53.050 -0.291 0.000 0.822 5 N CB 1.874 39.738 38.487 -1.039 0.000 1.619 5 N HN 0.485 nan 8.380 nan 0.000 0.476 6 C N 1.180 120.635 119.300 0.259 0.000 2.454 6 C HA 0.697 5.153 4.460 -0.006 0.000 0.336 6 C C 0.399 175.755 174.990 0.610 0.000 1.189 6 C CA -0.636 58.663 59.018 0.469 0.000 1.877 6 C CB 0.648 28.666 27.740 0.464 0.000 2.348 6 C HN 0.703 nan 8.230 nan 0.000 0.508 7 I N 1.975 122.946 120.570 0.670 0.000 2.619 7 I HA 0.828 4.994 4.170 -0.006 0.000 0.292 7 I C -1.220 175.177 176.117 0.467 0.000 1.100 7 I CA -0.217 61.428 61.300 0.575 0.000 1.043 7 I CB 1.532 39.827 38.000 0.492 0.000 1.239 7 I HN 0.512 nan 8.210 nan 0.000 0.420 8 V N 6.088 126.152 119.914 0.250 0.000 3.204 8 V HA 0.886 5.003 4.120 -0.006 0.000 0.298 8 V C -1.380 174.748 176.094 0.058 0.000 1.328 8 V CA -0.192 62.153 62.300 0.075 0.000 1.035 8 V CB 2.239 33.752 31.823 -0.517 0.000 1.095 8 V HN 0.900 nan 8.190 nan 0.000 0.442 9 A N 3.356 126.230 122.820 0.090 0.000 2.331 9 A HA 0.909 5.225 4.320 -0.006 0.000 0.320 9 A C -1.245 176.383 177.584 0.073 0.000 1.138 9 A CA -0.453 51.604 52.037 0.033 0.000 0.790 9 A CB 1.726 20.761 19.000 0.058 0.000 1.206 9 A HN 1.579 nan 8.150 nan 0.000 0.470 10 V N 2.757 122.610 119.914 -0.101 0.000 2.808 10 V HA 0.659 4.775 4.120 -0.006 0.000 0.308 10 V C 0.350 176.421 176.094 -0.038 0.000 1.099 10 V CA 0.117 62.430 62.300 0.021 0.000 0.920 10 V CB 2.312 34.069 31.823 -0.109 0.000 1.014 10 V HN 1.467 nan 8.190 nan 0.000 0.425 11 S N 4.404 120.207 115.700 0.172 0.000 2.641 11 S HA 0.251 4.717 4.470 -0.006 0.000 0.261 11 S C 0.826 175.509 174.600 0.140 0.000 1.257 11 S CA 0.053 58.362 58.200 0.182 0.000 0.983 11 S CB 0.798 64.286 63.200 0.480 0.000 0.990 11 S HN 0.810 nan 8.310 nan 0.000 0.572 12 Q N 1.051 120.926 119.800 0.124 0.000 2.170 12 Q HA -0.104 4.232 4.340 -0.006 0.000 0.203 12 Q C 1.104 177.178 176.000 0.124 0.000 0.976 12 Q CA 1.319 57.176 55.803 0.090 0.000 0.858 12 Q CB -0.385 28.384 28.738 0.053 0.000 0.907 12 Q HN 0.851 nan 8.270 nan 0.000 0.433 13 N N -0.053 118.754 118.700 0.179 0.000 2.362 13 N HA -0.024 4.713 4.740 -0.006 0.000 0.211 13 N C 0.002 175.721 175.510 0.350 0.000 1.170 13 N CA 0.245 53.429 53.050 0.224 0.000 0.828 13 N CB 0.405 39.034 38.487 0.236 0.000 1.034 13 N HN 0.092 nan 8.380 nan 0.000 0.475 14 M N -2.060 117.722 119.600 0.303 0.000 2.943 14 M HA -0.118 4.359 4.480 -0.006 0.000 0.198 14 M C 0.475 177.017 176.300 0.402 0.000 0.606 14 M CA 0.607 56.126 55.300 0.364 0.000 0.744 14 M CB -2.431 30.392 32.600 0.372 0.000 2.671 14 M HN 0.354 nan 8.290 nan 0.000 0.342 15 G N 1.125 110.084 108.800 0.266 0.000 2.432 15 G HA2 0.547 4.503 3.960 -0.006 0.000 0.257 15 G HA3 0.547 4.503 3.960 -0.006 0.000 0.257 15 G C 1.041 175.977 174.900 0.060 0.000 1.238 15 G CA -0.043 45.002 45.100 -0.091 0.000 0.838 15 G HN 0.730 nan 8.290 nan 0.000 0.547 16 I N -0.437 120.076 120.570 -0.095 0.000 4.592 16 I HA 0.533 4.699 4.170 -0.006 0.000 0.329 16 I C 0.659 176.639 176.117 -0.228 0.000 1.309 16 I CA -0.213 61.081 61.300 -0.010 0.000 1.243 16 I CB 0.959 39.054 38.000 0.159 0.000 1.241 16 I HN 0.563 nan 8.210 nan 0.000 0.434 17 G N 1.352 109.974 108.800 -0.296 0.000 2.704 17 G HA2 0.585 4.541 3.960 -0.006 0.000 0.293 17 G HA3 0.585 4.541 3.960 -0.006 0.000 0.293 17 G C -2.023 172.711 174.900 -0.276 0.000 1.421 17 G CA -0.644 44.284 45.100 -0.287 0.000 0.870 17 G HN 0.111 nan 8.290 nan 0.000 0.492 18 K N 0.663 120.922 120.400 -0.234 0.000 2.550 18 K HA 0.336 4.652 4.320 -0.006 0.000 0.252 18 K C -0.294 176.233 176.600 -0.122 0.000 0.943 18 K CA -0.707 55.487 56.287 -0.156 0.000 0.806 18 K CB 0.922 33.334 32.500 -0.148 0.000 1.289 18 K HN 0.443 nan 8.250 nan 0.000 0.435 19 N N 2.374 121.029 118.700 -0.076 0.000 2.716 19 N HA -0.218 4.518 4.740 -0.006 0.000 0.250 19 N C 0.470 175.940 175.510 -0.066 0.000 1.033 19 N CA 1.737 54.753 53.050 -0.057 0.000 0.727 19 N CB -1.328 37.129 38.487 -0.050 0.000 0.950 19 N HN 1.094 nan 8.380 nan 0.000 0.541 20 G N -1.872 106.887 108.800 -0.069 0.000 2.159 20 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.256 20 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.256 20 G C -0.197 174.648 174.900 -0.091 0.000 0.977 20 G CA 0.699 45.762 45.100 -0.060 0.000 0.652 20 G HN 0.703 nan 8.290 nan 0.000 0.531 21 D N -1.276 119.043 120.400 -0.135 0.000 2.798 21 D HA 0.605 5.241 4.640 -0.006 0.000 0.308 21 D C 0.551 176.677 176.300 -0.289 0.000 1.187 21 D CA -0.703 53.190 54.000 -0.179 0.000 1.033 21 D CB 0.733 41.442 40.800 -0.151 0.000 1.445 21 D HN 0.097 nan 8.370 nan 0.000 0.550 22 L N 1.203 122.186 121.223 -0.400 0.000 2.453 22 L HA 0.254 4.590 4.340 -0.006 0.000 0.261 22 L C -1.317 175.028 176.870 -0.875 0.000 1.179 22 L CA -1.348 53.024 54.840 -0.779 0.000 0.813 22 L CB 0.671 42.127 42.059 -1.005 0.000 1.110 22 L HN 0.328 nan 8.230 nan 0.000 0.466 23 P HA -0.070 nan 4.420 nan 0.000 0.222 23 P C -0.876 176.023 177.300 -0.669 0.000 1.153 23 P CA 0.764 63.453 63.100 -0.685 0.000 0.798 23 P CB 0.133 31.572 31.700 -0.435 0.000 0.796 24 W N -0.262 120.627 121.300 -0.685 0.000 2.576 24 W HA 0.648 5.301 4.660 -0.011 0.000 0.360 24 W C -2.506 173.771 176.519 -0.405 0.000 1.109 24 W CA -2.984 53.834 57.345 -0.878 0.000 1.237 24 W CB -1.222 27.513 29.460 -1.208 0.000 1.369 24 W HN -0.316 nan 8.180 nan 0.000 0.609 25 P HA 0.187 nan 4.420 nan 0.000 0.272 25 P C -2.318 174.984 177.300 0.004 0.000 1.240 25 P CA -1.122 61.969 63.100 -0.016 0.000 0.791 25 P CB -0.173 31.548 31.700 0.035 0.000 0.978 26 P HA 0.106 nan 4.420 nan 0.000 0.264 26 P C -0.586 176.643 177.300 -0.118 0.000 1.193 26 P CA 0.693 63.756 63.100 -0.062 0.000 0.763 26 P CB 0.095 31.850 31.700 0.092 0.000 0.810 27 L N 4.668 125.692 121.223 -0.331 0.000 2.313 27 L HA 0.367 4.703 4.340 -0.006 0.000 0.273 27 L C 1.485 178.203 176.870 -0.254 0.000 1.028 27 L CA -0.507 54.173 54.840 -0.266 0.000 0.871 27 L CB 0.922 42.738 42.059 -0.405 0.000 1.242 27 L HN 0.287 nan 8.230 nan 0.000 0.434 28 R N 0.613 121.093 120.500 -0.034 0.000 2.096 28 R HA -0.109 4.227 4.340 -0.006 0.000 0.235 28 R C 1.619 178.003 176.300 0.139 0.000 1.127 28 R CA 1.293 57.452 56.100 0.097 0.000 0.968 28 R CB -0.062 30.308 30.300 0.116 0.000 0.861 28 R HN 0.558 nan 8.270 nan 0.000 0.440 29 N N 0.339 119.118 118.700 0.131 0.000 2.409 29 N HA -0.122 4.614 4.740 -0.006 0.000 0.179 29 N C 1.464 177.135 175.510 0.269 0.000 1.032 29 N CA 0.651 53.824 53.050 0.205 0.000 0.898 29 N CB 0.011 38.629 38.487 0.218 0.000 0.971 29 N HN 0.223 nan 8.380 nan 0.000 0.441 30 E N 0.392 120.671 120.200 0.133 0.000 2.072 30 E HA -0.068 4.278 4.350 -0.006 0.000 0.191 30 E C 1.381 178.128 176.600 0.245 0.000 0.985 30 E CA 0.631 57.079 56.400 0.080 0.000 0.801 30 E CB -0.100 29.322 29.700 -0.463 0.000 0.750 30 E HN 0.153 nan 8.360 nan 0.000 0.452 31 F N 1.231 121.266 119.950 0.142 0.000 2.126 31 F HA -0.102 4.418 4.527 -0.012 0.000 0.299 31 F C 2.561 178.478 175.800 0.194 0.000 1.096 31 F CA 0.986 59.075 58.000 0.149 0.000 1.255 31 F CB -0.642 38.400 39.000 0.069 0.000 0.997 31 F HN 0.006 nan 8.300 nan 0.000 0.479 32 R N -1.485 119.227 120.500 0.352 0.000 2.115 32 R HA -0.204 4.132 4.340 -0.006 0.000 0.230 32 R C 2.134 178.539 176.300 0.175 0.000 1.111 32 R CA 1.320 57.554 56.100 0.223 0.000 0.976 32 R CB -0.764 29.643 30.300 0.178 0.000 0.870 32 R HN 0.349 nan 8.270 nan 0.000 0.445 33 Y N 0.586 120.955 120.300 0.115 0.000 2.145 33 Y HA -0.317 4.228 4.550 -0.009 0.000 0.286 33 Y C 2.054 177.925 175.900 -0.048 0.000 1.145 33 Y CA 1.787 59.886 58.100 -0.001 0.000 1.148 33 Y CB -0.423 38.039 38.460 0.003 0.000 0.981 33 Y HN 0.027 nan 8.280 nan 0.000 0.507 34 F N 1.037 120.985 119.950 -0.003 0.000 2.091 34 F HA -0.294 4.227 4.527 -0.009 0.000 0.299 34 F C 2.670 178.282 175.800 -0.313 0.000 1.103 34 F CA 2.285 60.187 58.000 -0.164 0.000 1.228 34 F CB -0.901 38.140 39.000 0.069 0.000 0.984 34 F HN 0.197 nan 8.300 nan 0.000 0.477 35 S N 0.338 115.934 115.700 -0.173 0.000 2.383 35 S HA -0.217 4.249 4.470 -0.006 0.000 0.227 35 S C 2.235 176.595 174.600 -0.400 0.000 1.026 35 S CA 0.959 58.978 58.200 -0.301 0.000 0.981 35 S CB -0.803 62.377 63.200 -0.033 0.000 0.818 35 S HN 0.596 nan 8.310 nan 0.000 0.472 36 R N 0.359 120.659 120.500 -0.333 0.000 2.081 36 R HA -0.016 4.320 4.340 -0.006 0.000 0.235 36 R C 2.248 178.251 176.300 -0.496 0.000 1.131 36 R CA 1.687 57.593 56.100 -0.323 0.000 0.960 36 R CB -0.292 29.872 30.300 -0.227 0.000 0.856 36 R HN 0.338 nan 8.270 nan 0.000 0.436 37 M N 0.450 119.578 119.600 -0.786 0.000 2.132 37 M HA -0.091 4.386 4.480 -0.006 0.000 0.263 37 M C 2.376 177.942 176.300 -1.223 0.000 1.065 37 M CA 2.221 56.934 55.300 -0.977 0.000 1.122 37 M CB -1.230 30.583 32.600 -1.312 0.000 1.365 37 M HN 0.319 nan 8.290 nan 0.000 0.411 38 T N -3.224 110.441 114.554 -1.481 0.000 2.985 38 T HA -0.023 4.323 4.350 -0.006 0.000 0.266 38 T C 1.701 175.969 174.700 -0.720 0.000 1.076 38 T CA 1.585 62.712 62.100 -1.622 0.000 1.135 38 T CB -0.584 67.401 68.868 -1.472 0.000 0.890 38 T HN 0.269 nan 8.240 nan 0.000 0.480 39 T N 1.691 115.933 114.554 -0.520 0.000 3.009 39 T HA 0.104 4.450 4.350 -0.006 0.000 0.258 39 T C 0.822 175.430 174.700 -0.154 0.000 1.063 39 T CA 0.528 62.475 62.100 -0.256 0.000 1.139 39 T CB -0.216 68.530 68.868 -0.203 0.000 0.890 39 T HN 0.403 nan 8.240 nan 0.000 0.471 40 T N 2.880 117.331 114.554 -0.171 0.000 2.814 40 T HA 0.368 4.714 4.350 -0.006 0.000 0.297 40 T C -0.100 174.593 174.700 -0.012 0.000 0.956 40 T CA -0.123 61.927 62.100 -0.084 0.000 1.123 40 T CB 0.755 69.567 68.868 -0.094 0.000 0.902 40 T HN 0.158 nan 8.240 nan 0.000 0.528 41 S N 1.737 117.439 115.700 0.003 0.000 2.561 41 S HA 0.364 4.830 4.470 -0.006 0.000 0.303 41 S C 1.257 175.870 174.600 0.020 0.000 1.110 41 S CA -0.621 57.597 58.200 0.031 0.000 1.034 41 S CB 1.175 64.393 63.200 0.030 0.000 1.010 41 S HN 0.687 nan 8.310 nan 0.000 0.482 42 S N 3.354 119.071 115.700 0.028 0.000 2.515 42 S HA 0.101 4.567 4.470 -0.006 0.000 0.231 42 S C 0.415 175.023 174.600 0.014 0.000 0.987 42 S CA 0.078 58.290 58.200 0.020 0.000 0.936 42 S CB -0.339 62.876 63.200 0.024 0.000 0.766 42 S HN 0.548 nan 8.310 nan 0.000 0.528 43 V N 2.779 122.702 119.914 0.015 0.000 2.370 43 V HA 0.411 4.527 4.120 -0.006 0.000 0.279 43 V C 0.071 176.169 176.094 0.008 0.000 1.029 43 V CA -0.898 61.408 62.300 0.011 0.000 0.870 43 V CB 1.077 32.907 31.823 0.011 0.000 0.984 43 V HN 0.439 nan 8.190 nan 0.000 0.451 44 E N 4.184 124.388 120.200 0.006 0.000 2.414 44 E HA 0.347 4.693 4.350 -0.006 0.000 0.263 44 E C 1.190 177.791 176.600 0.003 0.000 1.000 44 E CA 1.028 57.430 56.400 0.004 0.000 0.914 44 E CB 0.518 30.220 29.700 0.003 0.000 0.948 44 E HN 1.076 nan 8.360 nan 0.000 0.444 45 G N 3.584 112.385 108.800 0.002 0.000 2.168 45 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.257 45 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.257 45 G C -0.130 174.772 174.900 0.002 0.000 0.997 45 G CA 0.751 45.852 45.100 0.001 0.000 0.708 45 G HN 0.519 nan 8.290 nan 0.000 0.520 46 K N -0.530 119.873 120.400 0.005 0.000 2.340 46 K HA 0.638 4.954 4.320 -0.006 0.000 0.244 46 K C 0.087 176.693 176.600 0.011 0.000 0.973 46 K CA -0.743 55.548 56.287 0.007 0.000 0.828 46 K CB 1.633 34.138 32.500 0.008 0.000 1.226 46 K HN 0.294 nan 8.250 nan 0.000 0.437 47 Q N 0.698 120.508 119.800 0.016 0.000 2.359 47 Q HA 0.355 4.691 4.340 -0.006 0.000 0.275 47 Q C -0.778 175.249 176.000 0.045 0.000 1.082 47 Q CA -1.200 54.618 55.803 0.025 0.000 0.849 47 Q CB 1.450 30.202 28.738 0.024 0.000 1.377 47 Q HN 0.388 nan 8.270 nan 0.000 0.452 48 N N 0.788 119.529 118.700 0.067 0.000 2.515 48 N HA 0.352 5.088 4.740 -0.006 0.000 0.279 48 N C -1.166 174.420 175.510 0.127 0.000 1.164 48 N CA -0.421 52.704 53.050 0.126 0.000 0.982 48 N CB 0.713 39.334 38.487 0.223 0.000 1.170 48 N HN 0.364 nan 8.380 nan 0.000 0.474 49 L N 1.278 122.587 121.223 0.143 0.000 2.307 49 L HA 0.516 4.852 4.340 -0.006 0.000 0.284 49 L C -0.672 176.312 176.870 0.191 0.000 1.023 49 L CA -0.880 54.041 54.840 0.134 0.000 0.810 49 L CB 1.360 43.458 42.059 0.065 0.000 1.231 49 L HN 0.346 nan 8.230 nan 0.000 0.423 50 V N 3.506 123.534 119.914 0.190 0.000 2.427 50 V HA 0.633 4.750 4.120 -0.006 0.000 0.286 50 V C -0.171 176.028 176.094 0.175 0.000 1.034 50 V CA -0.529 61.899 62.300 0.213 0.000 0.893 50 V CB 1.241 33.187 31.823 0.204 0.000 0.982 50 V HN 0.702 nan 8.190 nan 0.000 0.452 51 I N 6.785 127.451 120.570 0.161 0.000 2.406 51 I HA 0.659 4.825 4.170 -0.006 0.000 0.290 51 I C -0.042 176.133 176.117 0.097 0.000 0.999 51 I CA -0.505 60.860 61.300 0.108 0.000 1.124 51 I CB 1.784 39.832 38.000 0.080 0.000 1.289 51 I HN 0.880 nan 8.210 nan 0.000 0.441 52 M N 4.261 123.905 119.600 0.073 0.000 2.520 52 M HA 0.709 5.185 4.480 -0.006 0.000 0.283 52 M C -0.407 175.914 176.300 0.035 0.000 1.237 52 M CA -0.652 54.680 55.300 0.054 0.000 0.885 52 M CB 1.930 34.596 32.600 0.110 0.000 1.727 52 M HN 0.485 nan 8.290 nan 0.000 0.468 53 G N 1.278 110.087 108.800 0.015 0.000 2.667 53 G HA2 0.174 4.130 3.960 -0.006 0.000 0.250 53 G HA3 0.174 4.130 3.960 -0.006 0.000 0.250 53 G C 0.192 175.145 174.900 0.088 0.000 1.212 53 G CA -0.360 44.761 45.100 0.035 0.000 0.874 53 G HN 1.031 nan 8.290 nan 0.000 0.561 54 K N -0.239 120.225 120.400 0.107 0.000 2.097 54 K HA -0.050 4.266 4.320 -0.006 0.000 0.205 54 K C 2.289 179.085 176.600 0.327 0.000 1.050 54 K CA 1.219 57.624 56.287 0.196 0.000 0.938 54 K CB -0.141 32.475 32.500 0.193 0.000 0.718 54 K HN 0.469 nan 8.250 nan 0.000 0.442 55 K N -0.322 120.206 120.400 0.215 0.000 2.097 55 K HA -0.059 4.257 4.320 -0.006 0.000 0.205 55 K C 2.055 178.751 176.600 0.159 0.000 1.050 55 K CA 1.599 58.009 56.287 0.204 0.000 0.938 55 K CB -0.060 32.504 32.500 0.107 0.000 0.718 55 K HN 0.127 nan 8.250 nan 0.000 0.442 56 T N 1.068 115.686 114.554 0.107 0.000 2.746 56 T HA -0.189 4.157 4.350 -0.006 0.000 0.267 56 T C 1.209 175.935 174.700 0.042 0.000 1.039 56 T CA 1.002 63.131 62.100 0.048 0.000 1.142 56 T CB -0.260 68.624 68.868 0.027 0.000 0.866 56 T HN 0.459 nan 8.240 nan 0.000 0.444 57 W N 1.299 122.534 121.300 -0.109 0.000 2.317 57 W HA -0.215 4.450 4.660 0.008 0.000 0.318 57 W C 1.421 177.762 176.519 -0.296 0.000 1.227 57 W CA 1.169 58.359 57.345 -0.257 0.000 1.269 57 W CB -0.723 28.495 29.460 -0.403 0.000 1.155 57 W HN 0.304 nan 8.180 nan 0.000 0.484 58 F N 1.578 121.526 119.950 -0.002 0.000 2.604 58 F HA -0.154 4.368 4.527 -0.009 0.000 0.298 58 F C 2.824 178.519 175.800 -0.175 0.000 1.131 58 F CA 1.488 59.415 58.000 -0.122 0.000 1.457 58 F CB -0.536 38.491 39.000 0.045 0.000 1.095 58 F HN -0.118 nan 8.300 nan 0.000 0.574 59 S N -0.062 115.620 115.700 -0.030 0.000 2.522 59 S HA 0.042 4.509 4.470 -0.006 0.000 0.227 59 S C 0.636 175.119 174.600 -0.195 0.000 0.986 59 S CA 0.002 58.147 58.200 -0.091 0.000 0.929 59 S CB -0.780 62.374 63.200 -0.077 0.000 0.769 59 S HN 0.207 nan 8.310 nan 0.000 0.529 60 I N 2.924 123.306 120.570 -0.314 0.000 2.441 60 I HA 0.299 4.465 4.170 -0.006 0.000 0.287 60 I C -2.354 173.547 176.117 -0.359 0.000 1.049 60 I CA -2.606 58.464 61.300 -0.383 0.000 1.381 60 I CB 0.628 38.333 38.000 -0.492 0.000 1.409 60 I HN -0.015 nan 8.210 nan 0.000 0.523 61 P HA -0.106 nan 4.420 nan 0.000 0.263 61 P C 0.665 177.813 177.300 -0.254 0.000 1.175 61 P CA 0.145 63.108 63.100 -0.227 0.000 0.761 61 P CB 0.523 32.103 31.700 -0.200 0.000 0.794 62 E N 4.023 124.104 120.200 -0.198 0.000 2.153 62 E HA -0.231 4.115 4.350 -0.006 0.000 0.194 62 E C 1.284 177.787 176.600 -0.162 0.000 0.988 62 E CA 1.591 57.876 56.400 -0.191 0.000 0.811 62 E CB 0.061 29.701 29.700 -0.099 0.000 0.746 62 E HN 0.461 nan 8.360 nan 0.000 0.466 63 K N -0.510 119.812 120.400 -0.130 0.000 2.362 63 K HA 0.040 4.356 4.320 -0.006 0.000 0.200 63 K C 1.697 178.225 176.600 -0.119 0.000 1.046 63 K CA 1.393 57.619 56.287 -0.102 0.000 0.952 63 K CB 0.005 32.458 32.500 -0.079 0.000 0.753 63 K HN -0.156 nan 8.250 nan 0.000 0.466 64 S N -0.032 115.564 115.700 -0.173 0.000 2.554 64 S HA 0.211 4.677 4.470 -0.006 0.000 0.226 64 S C -0.173 174.295 174.600 -0.220 0.000 0.980 64 S CA -0.621 57.471 58.200 -0.180 0.000 0.939 64 S CB 0.124 63.191 63.200 -0.221 0.000 0.832 64 S HN 0.209 nan 8.310 nan 0.000 0.486 65 R N 2.365 122.699 120.500 -0.277 0.000 2.532 65 R HA 0.416 4.753 4.340 -0.006 0.000 0.295 65 R C -2.748 173.470 176.300 -0.136 0.000 0.968 65 R CA -2.057 53.821 56.100 -0.370 0.000 0.916 65 R CB 0.623 30.457 30.300 -0.777 0.000 1.124 65 R HN 0.091 nan 8.270 nan 0.000 0.463 66 P HA 0.016 nan 4.420 nan 0.000 0.270 66 P C -0.293 177.018 177.300 0.018 0.000 1.223 66 P CA -0.178 62.971 63.100 0.081 0.000 0.785 66 P CB 0.659 32.400 31.700 0.068 0.000 0.923 67 L N 1.721 122.971 121.223 0.046 0.000 2.615 67 L HA -0.005 4.331 4.340 -0.006 0.000 0.271 67 L C 1.462 178.369 176.870 0.061 0.000 1.183 67 L CA 0.001 54.864 54.840 0.039 0.000 0.933 67 L CB -0.604 41.510 42.059 0.092 0.000 1.199 67 L HN 0.437 nan 8.230 nan 0.000 0.487 68 K N 2.216 122.632 120.400 0.026 0.000 2.355 68 K HA 0.365 4.681 4.320 -0.006 0.000 0.270 68 K C 0.998 177.614 176.600 0.027 0.000 1.003 68 K CA 0.085 56.394 56.287 0.038 0.000 0.957 68 K CB 0.579 33.086 32.500 0.012 0.000 0.939 68 K HN 0.705 nan 8.250 nan 0.000 0.482 69 G N 1.410 110.234 108.800 0.041 0.000 2.184 69 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.264 69 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.264 69 G C -0.236 174.679 174.900 0.026 0.000 0.975 69 G CA 0.409 45.520 45.100 0.017 0.000 0.642 69 G HN 0.658 nan 8.290 nan 0.000 0.536 70 R N -0.864 119.676 120.500 0.067 0.000 2.807 70 R HA 0.710 5.046 4.340 -0.006 0.000 0.276 70 R C 0.052 176.461 176.300 0.180 0.000 0.979 70 R CA -0.986 55.168 56.100 0.091 0.000 0.928 70 R CB 1.496 31.834 30.300 0.063 0.000 1.191 70 R HN 0.181 nan 8.270 nan 0.000 0.471 71 I N 1.869 122.552 120.570 0.187 0.000 2.371 71 I HA 0.136 4.302 4.170 -0.006 0.000 0.290 71 I C -0.078 176.273 176.117 0.389 0.000 1.028 71 I CA -0.015 61.465 61.300 0.301 0.000 1.345 71 I CB 0.697 38.819 38.000 0.203 0.000 1.407 71 I HN 0.353 nan 8.210 nan 0.000 0.501 72 N N 7.849 126.884 118.700 0.558 0.000 2.444 72 N HA 0.426 5.162 4.740 -0.006 0.000 0.262 72 N C -1.133 174.471 175.510 0.157 0.000 0.974 72 N CA -0.498 52.695 53.050 0.238 0.000 0.933 72 N CB 2.350 40.893 38.487 0.093 0.000 1.137 72 N HN 0.420 nan 8.380 nan 0.000 0.498 73 L N 3.163 124.466 121.223 0.134 0.000 2.341 73 L HA 0.541 4.878 4.340 -0.006 0.000 0.278 73 L C -1.085 175.779 176.870 -0.010 0.000 1.005 73 L CA -0.716 54.178 54.840 0.091 0.000 0.818 73 L CB 1.574 43.701 42.059 0.113 0.000 1.259 73 L HN 0.121 nan 8.230 nan 0.000 0.418 74 V N 5.738 125.589 119.914 -0.105 0.000 2.513 74 V HA 0.408 4.524 4.120 -0.006 0.000 0.299 74 V C -0.043 176.012 176.094 -0.065 0.000 1.035 74 V CA -0.590 61.630 62.300 -0.133 0.000 0.889 74 V CB 1.783 33.389 31.823 -0.362 0.000 0.988 74 V HN 0.596 nan 8.190 nan 0.000 0.440 75 L N 3.968 125.175 121.223 -0.026 0.000 2.275 75 L HA 0.726 5.063 4.340 -0.006 0.000 0.288 75 L C 0.121 176.989 176.870 -0.002 0.000 1.046 75 L CA 0.242 55.076 54.840 -0.009 0.000 0.805 75 L CB 1.516 43.575 42.059 0.001 0.000 1.193 75 L HN 0.750 nan 8.230 nan 0.000 0.426 76 S N 2.367 118.065 115.700 -0.003 0.000 2.542 76 S HA 0.411 4.877 4.470 -0.006 0.000 0.276 76 S C 0.030 174.633 174.600 0.005 0.000 1.148 76 S CA -0.746 57.460 58.200 0.009 0.000 0.886 76 S CB 1.562 64.771 63.200 0.015 0.000 1.109 76 S HN 0.711 nan 8.310 nan 0.000 0.458 77 R N 1.702 122.207 120.500 0.009 0.000 2.290 77 R HA 0.251 4.587 4.340 -0.006 0.000 0.197 77 R C 1.220 177.524 176.300 0.006 0.000 0.913 77 R CA 0.367 56.470 56.100 0.006 0.000 1.040 77 R CB 0.240 30.543 30.300 0.005 0.000 0.992 77 R HN 0.662 nan 8.270 nan 0.000 0.500 78 E N 0.493 120.699 120.200 0.010 0.000 2.166 78 E HA 0.086 4.433 4.350 -0.006 0.000 0.192 78 E C 0.140 176.745 176.600 0.009 0.000 0.967 78 E CA 0.064 56.470 56.400 0.009 0.000 0.840 78 E CB 0.333 30.041 29.700 0.012 0.000 0.795 78 E HN 0.127 nan 8.360 nan 0.000 0.470 79 L N 1.800 123.031 121.223 0.012 0.000 2.483 79 L HA 0.019 4.355 4.340 -0.006 0.000 0.276 79 L C 1.329 178.197 176.870 -0.003 0.000 1.213 79 L CA -0.010 54.835 54.840 0.008 0.000 0.843 79 L CB 0.375 42.438 42.059 0.006 0.000 1.107 79 L HN -0.041 nan 8.230 nan 0.000 0.487 80 K N 1.353 121.750 120.400 -0.006 0.000 2.354 80 K HA 0.133 4.449 4.320 -0.006 0.000 0.194 80 K C 0.041 176.630 176.600 -0.018 0.000 1.045 80 K CA 0.410 56.691 56.287 -0.009 0.000 1.026 80 K CB 0.533 33.030 32.500 -0.006 0.000 0.866 80 K HN 0.767 nan 8.250 nan 0.000 0.530 81 E N -0.099 120.084 120.200 -0.029 0.000 2.430 81 E HA 0.387 4.733 4.350 -0.006 0.000 0.279 81 E C -3.025 173.524 176.600 -0.087 0.000 1.003 81 E CA -2.322 54.049 56.400 -0.049 0.000 0.801 81 E CB 1.349 31.023 29.700 -0.045 0.000 1.313 81 E HN -0.312 nan 8.360 nan 0.000 0.459 82 P HA 0.130 nan 4.420 nan 0.000 0.267 82 P C -2.409 174.752 177.300 -0.233 0.000 1.200 82 P CA -0.620 62.342 63.100 -0.231 0.000 0.772 82 P CB -0.390 31.145 31.700 -0.275 0.000 0.855 83 P HA -0.005 nan 4.420 nan 0.000 0.269 83 P C -0.285 176.928 177.300 -0.146 0.000 1.217 83 P CA -0.102 62.868 63.100 -0.217 0.000 0.783 83 P CB 0.192 31.595 31.700 -0.495 0.000 0.898 84 Q N 1.068 120.894 119.800 0.044 0.000 2.308 84 Q HA 0.101 4.437 4.340 -0.006 0.000 0.313 84 Q C 1.129 177.210 176.000 0.134 0.000 1.075 84 Q CA 1.291 57.137 55.803 0.073 0.000 0.995 84 Q CB -0.734 28.076 28.738 0.121 0.000 1.107 84 Q HN 0.810 nan 8.270 nan 0.000 0.380 85 G N 2.094 110.931 108.800 0.062 0.000 2.267 85 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.257 85 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.257 85 G C 0.180 175.045 174.900 -0.059 0.000 0.998 85 G CA 0.137 45.298 45.100 0.101 0.000 0.620 85 G HN 1.053 nan 8.290 nan 0.000 0.529 86 A N -0.469 122.128 122.820 -0.372 0.000 2.271 86 A HA 0.738 5.054 4.320 -0.006 0.000 0.288 86 A C 1.014 178.259 177.584 -0.565 0.000 1.094 86 A CA 0.520 52.076 52.037 -0.802 0.000 0.828 86 A CB 0.378 18.591 19.000 -1.311 0.000 1.091 86 A HN 0.376 nan 8.150 nan 0.000 0.493 87 H N -0.485 118.423 119.070 -0.270 0.000 2.506 87 H HA 0.305 4.857 4.556 -0.006 0.000 0.289 87 H C -0.630 174.292 175.328 -0.676 0.000 1.009 87 H CA 0.666 56.473 56.048 -0.402 0.000 1.303 87 H CB 0.205 29.832 29.762 -0.225 0.000 1.453 87 H HN 0.542 nan 8.280 nan 0.000 0.526 88 F N 0.082 120.011 119.950 -0.035 0.000 2.613 88 F HA 0.433 4.956 4.527 -0.007 0.000 0.314 88 F C -0.782 174.947 175.800 -0.119 0.000 1.075 88 F CA -1.204 56.764 58.000 -0.054 0.000 0.945 88 F CB 2.437 41.431 39.000 -0.011 0.000 1.310 88 F HN -0.207 nan 8.300 nan 0.000 0.467 89 L N 1.262 122.549 121.223 0.106 0.000 2.409 89 L HA 0.800 5.137 4.340 -0.006 0.000 0.272 89 L C -1.110 175.784 176.870 0.041 0.000 0.980 89 L CA 0.014 54.860 54.840 0.010 0.000 0.826 89 L CB 1.869 43.904 42.059 -0.039 0.000 1.268 89 L HN 0.510 nan 8.230 nan 0.000 0.407 90 S N 3.343 119.053 115.700 0.017 0.000 2.599 90 S HA 0.536 5.003 4.470 -0.006 0.000 0.294 90 S C 0.312 174.912 174.600 0.000 0.000 1.094 90 S CA -0.716 57.491 58.200 0.011 0.000 0.931 90 S CB 2.132 65.334 63.200 0.004 0.000 1.093 90 S HN 0.747 nan 8.310 nan 0.000 0.488 91 R N 0.835 121.335 120.500 -0.001 0.000 2.334 91 R HA 0.243 4.579 4.340 -0.006 0.000 0.216 91 R C 0.074 176.371 176.300 -0.006 0.000 0.905 91 R CA 0.430 56.528 56.100 -0.003 0.000 1.064 91 R CB 0.085 30.384 30.300 -0.002 0.000 1.046 91 R HN 0.662 nan 8.270 nan 0.000 0.508 92 S N -1.784 113.910 115.700 -0.009 0.000 2.595 92 S HA 0.102 4.569 4.470 -0.006 0.000 0.270 92 S C 0.107 174.696 174.600 -0.019 0.000 1.145 92 S CA -0.963 57.228 58.200 -0.015 0.000 0.825 92 S CB 0.849 64.036 63.200 -0.022 0.000 1.107 92 S HN 0.022 nan 8.310 nan 0.000 0.461 93 L N 1.283 122.493 121.223 -0.023 0.000 2.046 93 L HA 0.085 4.421 4.340 -0.006 0.000 0.208 93 L C 1.778 178.623 176.870 -0.042 0.000 1.077 93 L CA 2.254 57.081 54.840 -0.023 0.000 0.747 93 L CB -1.050 40.999 42.059 -0.016 0.000 0.896 93 L HN 0.848 nan 8.230 nan 0.000 0.432 94 D N -0.258 120.100 120.400 -0.071 0.000 2.144 94 D HA -0.176 4.461 4.640 -0.006 0.000 0.199 94 D C 1.768 178.040 176.300 -0.047 0.000 0.984 94 D CA 1.363 55.313 54.000 -0.083 0.000 0.834 94 D CB -0.151 40.589 40.800 -0.099 0.000 0.955 94 D HN 0.416 nan 8.370 nan 0.000 0.465 95 D N 0.251 120.629 120.400 -0.036 0.000 2.117 95 D HA -0.074 4.563 4.640 -0.006 0.000 0.197 95 D C 2.017 178.298 176.300 -0.032 0.000 0.987 95 D CA 1.281 55.264 54.000 -0.028 0.000 0.829 95 D CB -0.351 40.437 40.800 -0.019 0.000 0.961 95 D HN 0.136 nan 8.370 nan 0.000 0.460 96 A N 0.592 123.394 122.820 -0.029 0.000 1.877 96 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 96 A C 2.351 179.906 177.584 -0.047 0.000 1.186 96 A CA 1.015 53.029 52.037 -0.038 0.000 0.620 96 A CB -0.823 18.166 19.000 -0.018 0.000 0.822 96 A HN 0.218 nan 8.150 nan 0.000 0.443 97 L N -0.860 120.347 121.223 -0.026 0.000 2.093 97 L HA -0.175 4.161 4.340 -0.006 0.000 0.208 97 L C 2.552 179.406 176.870 -0.027 0.000 1.085 97 L CA 1.501 56.333 54.840 -0.013 0.000 0.755 97 L CB -0.434 41.641 42.059 0.026 0.000 0.904 97 L HN 0.355 nan 8.230 nan 0.000 0.435 98 K N 0.091 120.473 120.400 -0.030 0.000 2.147 98 K HA -0.162 4.154 4.320 -0.006 0.000 0.205 98 K C 2.097 178.667 176.600 -0.051 0.000 1.049 98 K CA 1.010 57.278 56.287 -0.031 0.000 0.936 98 K CB -0.125 32.359 32.500 -0.027 0.000 0.722 98 K HN 0.293 nan 8.250 nan 0.000 0.446 99 L N 1.470 122.648 121.223 -0.075 0.000 2.131 99 L HA -0.157 4.179 4.340 -0.006 0.000 0.210 99 L C 2.288 179.067 176.870 -0.151 0.000 1.092 99 L CA 1.648 56.417 54.840 -0.118 0.000 0.759 99 L CB -0.617 41.342 42.059 -0.167 0.000 0.903 99 L HN 0.365 nan 8.230 nan 0.000 0.435 100 T N -4.143 110.334 114.554 -0.129 0.000 2.962 100 T HA -0.112 4.235 4.350 -0.006 0.000 0.270 100 T C 1.489 176.140 174.700 -0.082 0.000 1.088 100 T CA 0.664 62.691 62.100 -0.122 0.000 1.127 100 T CB -0.153 68.664 68.868 -0.085 0.000 0.883 100 T HN 0.282 nan 8.240 nan 0.000 0.493 101 E N 0.792 120.955 120.200 -0.061 0.000 2.442 101 E HA 0.108 4.455 4.350 -0.006 0.000 0.195 101 E C 0.666 177.243 176.600 -0.038 0.000 1.030 101 E CA 0.227 56.603 56.400 -0.039 0.000 0.869 101 E CB -0.050 29.635 29.700 -0.025 0.000 0.857 101 E HN 0.597 nan 8.360 nan 0.000 0.505 102 Q N 0.532 120.301 119.800 -0.050 0.000 2.454 102 Q HA 0.062 4.398 4.340 -0.006 0.000 0.247 102 Q C -1.550 174.432 176.000 -0.030 0.000 1.028 102 Q CA -1.682 54.099 55.803 -0.037 0.000 0.910 102 Q CB -0.361 28.353 28.738 -0.039 0.000 1.276 102 Q HN -0.099 nan 8.270 nan 0.000 0.489 103 P HA -0.212 nan 4.420 nan 0.000 0.218 103 P C 0.983 178.283 177.300 -0.001 0.000 1.148 103 P CA 1.686 64.783 63.100 -0.006 0.000 0.822 103 P CB 0.171 31.872 31.700 0.002 0.000 0.784 104 E N -0.388 119.816 120.200 0.007 0.000 2.204 104 E HA -0.127 4.219 4.350 -0.006 0.000 0.195 104 E C 1.541 178.145 176.600 0.007 0.000 0.990 104 E CA 1.100 57.519 56.400 0.032 0.000 0.821 104 E CB -0.683 29.073 29.700 0.093 0.000 0.750 104 E HN 0.258 nan 8.360 nan 0.000 0.477 105 L N -0.454 120.741 121.223 -0.046 0.000 2.685 105 L HA 0.334 4.670 4.340 -0.006 0.000 0.235 105 L C 2.525 179.362 176.870 -0.055 0.000 1.070 105 L CA 0.358 55.151 54.840 -0.078 0.000 0.888 105 L CB -0.085 41.860 42.059 -0.190 0.000 1.203 105 L HN 0.154 nan 8.230 nan 0.000 0.499 106 A N 2.405 125.197 122.820 -0.045 0.000 1.923 106 A HA -0.306 4.011 4.320 -0.006 0.000 0.222 106 A C 1.721 179.293 177.584 -0.021 0.000 1.258 106 A CA 2.806 54.825 52.037 -0.031 0.000 0.670 106 A CB -0.866 18.121 19.000 -0.021 0.000 0.834 106 A HN 0.696 nan 8.150 nan 0.000 0.470 107 N N -1.525 117.166 118.700 -0.015 0.000 2.230 107 N HA 0.100 4.837 4.740 -0.006 0.000 0.202 107 N C 0.798 176.304 175.510 -0.007 0.000 1.119 107 N CA 0.745 53.790 53.050 -0.009 0.000 0.851 107 N CB 0.155 38.640 38.487 -0.005 0.000 0.990 107 N HN 0.607 nan 8.380 nan 0.000 0.497 108 K N -0.349 120.045 120.400 -0.010 0.000 2.365 108 K HA 0.242 4.558 4.320 -0.006 0.000 0.195 108 K C -0.224 176.374 176.600 -0.004 0.000 1.079 108 K CA 0.134 56.419 56.287 -0.004 0.000 0.979 108 K CB 1.057 33.557 32.500 0.000 0.000 0.929 108 K HN -0.052 nan 8.250 nan 0.000 0.523 109 V N 2.527 122.433 119.914 -0.013 0.000 2.406 109 V HA 0.012 4.128 4.120 -0.006 0.000 0.272 109 V C 0.349 176.440 176.094 -0.005 0.000 1.043 109 V CA -0.166 62.129 62.300 -0.009 0.000 0.915 109 V CB 1.269 33.074 31.823 -0.030 0.000 0.988 109 V HN 0.154 nan 8.190 nan 0.000 0.466 110 D N 4.269 124.674 120.400 0.009 0.000 2.237 110 D HA 0.174 4.811 4.640 -0.006 0.000 0.267 110 D C 0.758 177.051 176.300 -0.011 0.000 1.226 110 D CA 0.569 54.573 54.000 0.006 0.000 0.947 110 D CB 0.176 40.989 40.800 0.022 0.000 0.941 110 D HN 0.433 nan 8.370 nan 0.000 0.333 111 M N 0.441 120.044 119.600 0.005 0.000 2.255 111 M HA 0.329 4.805 4.480 -0.006 0.000 0.336 111 M C -0.594 175.652 176.300 -0.091 0.000 1.135 111 M CA -0.664 54.579 55.300 -0.096 0.000 1.145 111 M CB 2.213 34.738 32.600 -0.124 0.000 1.473 111 M HN -0.126 nan 8.290 nan 0.000 0.462 112 V N 1.542 121.329 119.914 -0.212 0.000 2.398 112 V HA 0.317 4.433 4.120 -0.006 0.000 0.286 112 V C -1.370 174.570 176.094 -0.256 0.000 1.026 112 V CA -0.482 61.752 62.300 -0.111 0.000 0.868 112 V CB 1.092 32.875 31.823 -0.067 0.000 0.982 112 V HN 0.770 nan 8.190 nan 0.000 0.443 113 W N 5.018 126.324 121.300 0.009 0.000 2.362 113 W HA 0.643 5.303 4.660 0.001 0.000 0.316 113 W C -0.228 176.344 176.519 0.089 0.000 1.024 113 W CA -0.435 56.927 57.345 0.028 0.000 1.270 113 W CB 1.266 30.700 29.460 -0.044 0.000 1.273 113 W HN 0.376 nan 8.180 nan 0.000 0.424 114 I N 4.574 125.336 120.570 0.319 0.000 2.416 114 I HA 0.069 4.236 4.170 -0.006 0.000 0.288 114 I C 1.021 177.359 176.117 0.367 0.000 1.051 114 I CA -0.301 61.160 61.300 0.268 0.000 1.375 114 I CB 0.781 38.918 38.000 0.227 0.000 1.407 114 I HN 0.381 nan 8.210 nan 0.000 0.516 115 V N 3.095 123.147 119.914 0.230 0.000 3.085 115 V HA 0.706 4.822 4.120 -0.006 0.000 0.345 115 V C 0.461 176.522 176.094 -0.055 0.000 1.397 115 V CA 0.213 62.679 62.300 0.276 0.000 1.165 115 V CB -0.588 31.462 31.823 0.378 0.000 1.153 115 V HN 1.082 nan 8.190 nan 0.000 0.495 116 G N -0.384 108.062 108.800 -0.591 0.000 2.655 116 G HA2 0.307 4.263 3.960 -0.006 0.000 0.680 116 G HA3 0.307 4.263 3.960 -0.006 0.000 0.680 116 G C 0.141 174.830 174.900 -0.351 0.000 1.302 116 G CA -0.136 44.353 45.100 -1.019 0.000 0.872 116 G HN 1.299 nan 8.290 nan 0.000 0.540 117 G N -1.390 107.291 108.800 -0.199 0.000 2.714 117 G HA2 0.562 4.519 3.960 -0.006 0.000 0.197 117 G HA3 0.562 4.519 3.960 -0.006 0.000 0.197 117 G C 1.592 176.467 174.900 -0.041 0.000 1.449 117 G CA 1.196 46.230 45.100 -0.110 0.000 1.065 117 G HN 1.507 nan 8.290 nan 0.000 0.575 118 S N -0.542 115.248 115.700 0.150 0.000 2.370 118 S HA -0.163 4.303 4.470 -0.006 0.000 0.226 118 S C 2.566 177.241 174.600 0.124 0.000 1.033 118 S CA 1.702 60.039 58.200 0.228 0.000 1.011 118 S CB -0.393 62.911 63.200 0.173 0.000 0.852 118 S HN 0.524 nan 8.310 nan 0.000 0.457 119 S N 1.059 116.798 115.700 0.064 0.000 2.383 119 S HA -0.096 4.371 4.470 -0.006 0.000 0.227 119 S C 2.095 176.716 174.600 0.035 0.000 1.026 119 S CA 1.348 59.574 58.200 0.043 0.000 0.981 119 S CB -0.436 62.782 63.200 0.031 0.000 0.818 119 S HN 0.473 nan 8.310 nan 0.000 0.472 120 V N -0.882 119.033 119.914 0.001 0.000 2.453 120 V HA -0.022 4.095 4.120 -0.006 0.000 0.247 120 V C 1.901 178.036 176.094 0.068 0.000 1.048 120 V CA 1.453 63.751 62.300 -0.002 0.000 1.049 120 V CB -1.602 30.195 31.823 -0.043 0.000 0.672 120 V HN 0.627 nan 8.190 nan 0.000 0.457 121 Y N 1.260 121.597 120.300 0.061 0.000 2.114 121 Y HA -0.264 4.281 4.550 -0.008 0.000 0.282 121 Y C 2.870 178.733 175.900 -0.061 0.000 1.165 121 Y CA 2.379 60.494 58.100 0.025 0.000 1.148 121 Y CB -0.233 38.217 38.460 -0.017 0.000 0.972 121 Y HN 0.232 nan 8.280 nan 0.000 0.504 122 K N 0.693 121.143 120.400 0.084 0.000 2.057 122 K HA -0.261 4.055 4.320 -0.006 0.000 0.207 122 K C 2.063 178.696 176.600 0.055 0.000 1.049 122 K CA 1.824 58.117 56.287 0.009 0.000 0.931 122 K CB -0.165 32.335 32.500 -0.001 0.000 0.714 122 K HN 0.347 nan 8.250 nan 0.000 0.440 123 E N -0.224 120.017 120.200 0.068 0.000 2.072 123 E HA -0.168 4.178 4.350 -0.006 0.000 0.191 123 E C 1.790 178.466 176.600 0.126 0.000 0.985 123 E CA 0.949 57.392 56.400 0.073 0.000 0.801 123 E CB -0.112 29.614 29.700 0.044 0.000 0.750 123 E HN 0.421 nan 8.360 nan 0.000 0.452 124 A N 1.028 123.939 122.820 0.153 0.000 1.902 124 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 124 A C 2.200 179.919 177.584 0.225 0.000 1.181 124 A CA 1.555 53.720 52.037 0.214 0.000 0.623 124 A CB -0.489 18.640 19.000 0.216 0.000 0.818 124 A HN 0.315 nan 8.150 nan 0.000 0.443 125 M N -0.939 118.776 119.600 0.192 0.000 2.374 125 M HA -0.090 4.386 4.480 -0.006 0.000 0.264 125 M C 1.454 177.908 176.300 0.256 0.000 1.067 125 M CA 1.187 56.632 55.300 0.243 0.000 1.103 125 M CB -0.271 32.389 32.600 0.100 0.000 1.402 125 M HN 0.471 nan 8.290 nan 0.000 0.444 126 N N -0.154 118.654 118.700 0.180 0.000 2.230 126 N HA -0.020 4.716 4.740 -0.006 0.000 0.202 126 N C -0.134 175.474 175.510 0.163 0.000 1.119 126 N CA -0.020 53.115 53.050 0.142 0.000 0.851 126 N CB 0.133 38.678 38.487 0.096 0.000 0.990 126 N HN 0.349 nan 8.380 nan 0.000 0.497 127 H N 0.913 120.023 119.070 0.068 0.000 2.604 127 H HA 0.285 4.837 4.556 -0.007 0.000 0.306 127 H C -2.232 173.120 175.328 0.040 0.000 1.075 127 H CA -2.056 54.021 56.048 0.047 0.000 1.357 127 H CB 0.932 30.724 29.762 0.050 0.000 1.426 127 H HN 0.052 nan 8.280 nan 0.000 0.470 128 P HA 0.110 nan 4.420 nan 0.000 0.266 128 P C 0.365 177.544 177.300 -0.202 0.000 1.193 128 P CA 0.781 63.859 63.100 -0.036 0.000 0.770 128 P CB 0.819 32.538 31.700 0.031 0.000 0.836 129 G N 0.445 109.162 108.800 -0.139 0.000 2.331 129 G HA2 -0.037 3.919 3.960 -0.006 0.000 0.402 129 G HA3 -0.037 3.919 3.960 -0.006 0.000 0.402 129 G C -1.535 173.347 174.900 -0.030 0.000 1.275 129 G CA -0.766 44.267 45.100 -0.111 0.000 1.003 129 G HN 0.775 nan 8.290 nan 0.000 0.500 130 H N -0.194 118.812 119.070 -0.107 0.000 2.742 130 H HA 0.746 5.299 4.556 -0.005 0.000 0.302 130 H C -0.483 174.817 175.328 -0.047 0.000 1.069 130 H CA -0.179 55.830 56.048 -0.065 0.000 1.446 130 H CB 0.981 30.717 29.762 -0.043 0.000 1.462 130 H HN 0.872 nan 8.280 nan 0.000 0.499 131 L N 4.726 126.003 121.223 0.090 0.000 2.472 131 L HA 0.453 4.789 4.340 -0.006 0.000 0.260 131 L C -1.387 175.554 176.870 0.118 0.000 0.963 131 L CA -0.564 54.297 54.840 0.035 0.000 0.829 131 L CB 1.763 43.908 42.059 0.143 0.000 1.348 131 L HN 0.604 nan 8.230 nan 0.000 0.408 132 K N 4.628 125.055 120.400 0.044 0.000 2.208 132 K HA 0.741 5.058 4.320 -0.006 0.000 0.247 132 K C -1.524 175.150 176.600 0.124 0.000 0.953 132 K CA -0.740 55.587 56.287 0.066 0.000 0.837 132 K CB 2.049 34.517 32.500 -0.055 0.000 1.131 132 K HN 0.523 nan 8.250 nan 0.000 0.431 133 L N 2.742 124.007 121.223 0.070 0.000 2.325 133 L HA 0.467 4.803 4.340 -0.006 0.000 0.281 133 L C -0.973 175.941 176.870 0.072 0.000 1.004 133 L CA -0.746 54.169 54.840 0.125 0.000 0.823 133 L CB 0.677 42.714 42.059 -0.036 0.000 1.236 133 L HN 0.442 nan 8.230 nan 0.000 0.415 134 F N 3.119 123.198 119.950 0.215 0.000 2.313 134 F HA 0.417 4.941 4.527 -0.005 0.000 0.369 134 F C 0.103 176.040 175.800 0.228 0.000 1.109 134 F CA -0.577 57.577 58.000 0.257 0.000 1.132 134 F CB 1.498 40.713 39.000 0.358 0.000 1.291 134 F HN 0.064 nan 8.300 nan 0.000 0.496 135 V N 2.730 122.815 119.914 0.285 0.000 2.417 135 V HA 0.385 4.501 4.120 -0.006 0.000 0.291 135 V C -0.018 176.179 176.094 0.173 0.000 1.024 135 V CA -0.685 61.691 62.300 0.125 0.000 0.861 135 V CB 1.881 33.742 31.823 0.063 0.000 0.985 135 V HN 0.630 nan 8.190 nan 0.000 0.436 136 T N 5.787 120.406 114.554 0.108 0.000 2.733 136 T HA 0.366 4.713 4.350 -0.006 0.000 0.294 136 T C 0.121 174.756 174.700 -0.109 0.000 0.956 136 T CA -0.599 61.522 62.100 0.035 0.000 0.987 136 T CB 0.304 69.172 68.868 0.001 0.000 0.920 136 T HN 0.383 nan 8.240 nan 0.000 0.470 137 R N 3.555 123.997 120.500 -0.098 0.000 2.220 137 R HA 0.271 4.607 4.340 -0.006 0.000 0.340 137 R C -0.167 176.041 176.300 -0.154 0.000 1.076 137 R CA -0.569 55.467 56.100 -0.107 0.000 0.920 137 R CB 0.240 30.511 30.300 -0.048 0.000 1.062 137 R HN 0.523 nan 8.270 nan 0.000 0.469 138 I N 4.869 125.287 120.570 -0.253 0.000 2.379 138 I HA 0.112 4.278 4.170 -0.006 0.000 0.290 138 I C 1.268 177.330 176.117 -0.093 0.000 1.063 138 I CA -0.072 61.051 61.300 -0.296 0.000 1.351 138 I CB 0.659 38.227 38.000 -0.719 0.000 1.410 138 I HN 0.428 nan 8.210 nan 0.000 0.505 139 M N 6.576 126.148 119.600 -0.046 0.000 3.376 139 M HA 0.193 4.670 4.480 -0.006 0.000 0.218 139 M C -0.017 176.273 176.300 -0.017 0.000 1.295 139 M CA 0.251 55.534 55.300 -0.028 0.000 1.386 139 M CB -0.263 32.310 32.600 -0.046 0.000 1.205 139 M HN 0.566 nan 8.290 nan 0.000 0.496 140 Q N -0.696 119.107 119.800 0.006 0.000 2.511 140 Q HA 0.335 4.671 4.340 -0.006 0.000 0.289 140 Q C -1.413 174.548 176.000 -0.065 0.000 1.021 140 Q CA -1.062 54.687 55.803 -0.091 0.000 0.785 140 Q CB 2.372 30.968 28.738 -0.237 0.000 1.472 140 Q HN 0.111 nan 8.270 nan 0.000 0.411 141 D N 0.649 120.955 120.400 -0.157 0.000 2.256 141 D HA 0.455 5.091 4.640 -0.006 0.000 0.250 141 D C -1.198 174.942 176.300 -0.268 0.000 1.093 141 D CA 0.454 54.412 54.000 -0.070 0.000 0.882 141 D CB 0.540 41.312 40.800 -0.047 0.000 1.185 141 D HN 0.177 nan 8.370 nan 0.000 0.437 142 F N 0.448 120.478 119.950 0.133 0.000 2.561 142 F HA 0.149 4.675 4.527 -0.002 0.000 0.313 142 F C 0.653 176.512 175.800 0.098 0.000 1.126 142 F CA -1.007 57.071 58.000 0.130 0.000 0.918 142 F CB 1.571 40.700 39.000 0.215 0.000 1.199 142 F HN 0.155 nan 8.300 nan 0.000 0.444 143 E N 2.215 122.561 120.200 0.244 0.000 2.529 143 E HA 0.248 4.594 4.350 -0.006 0.000 0.259 143 E C -0.924 175.739 176.600 0.104 0.000 0.966 143 E CA 0.528 57.025 56.400 0.162 0.000 0.937 143 E CB 0.529 30.300 29.700 0.118 0.000 0.923 143 E HN 0.619 nan 8.360 nan 0.000 0.468 144 S N 2.787 118.524 115.700 0.061 0.000 2.588 144 S HA 0.178 4.645 4.470 -0.006 0.000 0.275 144 S C -0.802 173.735 174.600 -0.105 0.000 1.130 144 S CA -0.736 57.370 58.200 -0.156 0.000 0.855 144 S CB 1.444 64.356 63.200 -0.480 0.000 1.116 144 S HN 0.716 nan 8.310 nan 0.000 0.472 145 D N -0.571 119.724 120.400 -0.176 0.000 2.513 145 D HA 0.191 4.827 4.640 -0.006 0.000 0.222 145 D C -0.041 176.240 176.300 -0.031 0.000 1.210 145 D CA -0.045 53.952 54.000 -0.005 0.000 0.825 145 D CB 0.530 41.344 40.800 0.025 0.000 1.037 145 D HN 0.341 nan 8.370 nan 0.000 0.506 146 T N -0.431 113.924 114.554 -0.333 0.000 2.971 146 T HA 0.587 4.933 4.350 -0.006 0.000 0.304 146 T C -1.971 172.460 174.700 -0.448 0.000 1.038 146 T CA -0.524 61.475 62.100 -0.168 0.000 1.007 146 T CB 0.542 69.367 68.868 -0.072 0.000 1.055 146 T HN -0.062 nan 8.240 nan 0.000 0.451 147 F N 2.937 122.965 119.950 0.130 0.000 2.563 147 F HA 0.646 5.171 4.527 -0.003 0.000 0.316 147 F C -0.307 175.623 175.800 0.216 0.000 1.076 147 F CA -1.226 56.871 58.000 0.162 0.000 0.921 147 F CB 1.417 40.486 39.000 0.115 0.000 1.209 147 F HN 0.529 nan 8.300 nan 0.000 0.462 148 F N 4.343 124.425 119.950 0.220 0.000 2.429 148 F HA 0.447 4.971 4.527 -0.006 0.000 0.348 148 F C -2.031 173.834 175.800 0.109 0.000 1.109 148 F CA -2.280 55.786 58.000 0.110 0.000 1.232 148 F CB 0.388 39.383 39.000 -0.008 0.000 1.157 148 F HN 0.206 nan 8.300 nan 0.000 0.564 149 P HA 0.050 nan 4.420 nan 0.000 0.274 149 P C -1.170 175.954 177.300 -0.293 0.000 1.256 149 P CA -0.477 62.426 63.100 -0.328 0.000 0.795 149 P CB 0.362 31.850 31.700 -0.352 0.000 1.038 150 E N 0.716 120.839 120.200 -0.129 0.000 2.417 150 E HA 0.070 4.416 4.350 -0.006 0.000 0.261 150 E C -0.503 176.046 176.600 -0.085 0.000 1.000 150 E CA -0.134 56.230 56.400 -0.059 0.000 0.919 150 E CB -0.041 29.646 29.700 -0.022 0.000 0.955 150 E HN 0.273 nan 8.360 nan 0.000 0.455 151 I N 4.480 125.014 120.570 -0.061 0.000 2.322 151 I HA 0.017 4.183 4.170 -0.006 0.000 0.292 151 I C 0.149 176.276 176.117 0.017 0.000 1.060 151 I CA -0.357 60.880 61.300 -0.105 0.000 1.309 151 I CB 0.724 38.562 38.000 -0.271 0.000 1.415 151 I HN 0.477 nan 8.210 nan 0.000 0.492 152 D N 7.495 127.975 120.400 0.134 0.000 2.374 152 D HA 0.109 4.745 4.640 -0.006 0.000 0.240 152 D C 0.819 177.238 176.300 0.198 0.000 1.229 152 D CA 0.011 54.100 54.000 0.148 0.000 0.895 152 D CB 0.849 41.734 40.800 0.141 0.000 1.046 152 D HN 0.451 nan 8.370 nan 0.000 0.498 153 L N 2.794 124.100 121.223 0.139 0.000 2.610 153 L HA -0.001 4.335 4.340 -0.006 0.000 0.232 153 L C 1.890 178.831 176.870 0.119 0.000 1.149 153 L CA 0.230 55.167 54.840 0.162 0.000 0.872 153 L CB -0.124 42.020 42.059 0.142 0.000 0.992 153 L HN 0.353 nan 8.230 nan 0.000 0.447 154 E N 1.569 121.817 120.200 0.081 0.000 2.107 154 E HA -0.200 4.146 4.350 -0.006 0.000 0.191 154 E C 2.115 178.729 176.600 0.023 0.000 0.982 154 E CA 1.333 57.761 56.400 0.047 0.000 0.809 154 E CB 0.168 29.885 29.700 0.030 0.000 0.756 154 E HN 0.527 nan 8.360 nan 0.000 0.459 155 K N -1.575 118.824 120.400 -0.003 0.000 2.202 155 K HA -0.018 4.299 4.320 -0.006 0.000 0.201 155 K C 0.006 176.499 176.600 -0.178 0.000 1.051 155 K CA 0.265 56.475 56.287 -0.128 0.000 0.977 155 K CB -0.128 32.242 32.500 -0.216 0.000 0.792 155 K HN 0.021 nan 8.250 nan 0.000 0.469 156 Y N 3.086 123.432 120.300 0.077 0.000 2.477 156 Y HA 0.198 4.745 4.550 -0.005 0.000 0.349 156 Y C -0.158 175.872 175.900 0.216 0.000 0.977 156 Y CA -0.842 57.341 58.100 0.138 0.000 1.214 156 Y CB 0.907 39.430 38.460 0.106 0.000 1.124 156 Y HN -0.168 nan 8.280 nan 0.000 0.521 157 K N 3.856 124.419 120.400 0.272 0.000 2.297 157 K HA 0.151 4.467 4.320 -0.006 0.000 0.286 157 K C -0.570 176.104 176.600 0.123 0.000 1.053 157 K CA -0.802 55.592 56.287 0.178 0.000 0.940 157 K CB 1.543 34.094 32.500 0.085 0.000 1.019 157 K HN 0.502 nan 8.250 nan 0.000 0.475 158 L N 5.005 126.225 121.223 -0.004 0.000 2.418 158 L HA 0.119 4.456 4.340 -0.006 0.000 0.274 158 L C -0.467 176.279 176.870 -0.206 0.000 1.135 158 L CA 0.232 54.836 54.840 -0.393 0.000 0.870 158 L CB -0.038 41.817 42.059 -0.340 0.000 1.154 158 L HN 0.434 nan 8.230 nan 0.000 0.462 159 L N 8.075 129.167 121.223 -0.218 0.000 2.349 159 L HA 0.333 4.670 4.340 -0.006 0.000 0.275 159 L C -1.010 175.828 176.870 -0.054 0.000 1.115 159 L CA -1.365 53.429 54.840 -0.077 0.000 0.820 159 L CB 0.593 42.640 42.059 -0.019 0.000 1.135 159 L HN 0.582 nan 8.230 nan 0.000 0.445 160 P HA -0.009 nan 4.420 nan 0.000 0.245 160 P C -0.455 176.858 177.300 0.021 0.000 1.212 160 P CA 0.596 63.695 63.100 -0.003 0.000 0.774 160 P CB 0.340 32.042 31.700 0.003 0.000 0.999 161 E N -1.877 118.355 120.200 0.053 0.000 2.396 161 E HA 0.427 4.773 4.350 -0.006 0.000 0.280 161 E C -1.915 174.788 176.600 0.171 0.000 1.065 161 E CA -0.968 55.481 56.400 0.082 0.000 0.831 161 E CB 0.976 30.704 29.700 0.046 0.000 1.272 161 E HN -0.155 nan 8.360 nan 0.000 0.443 162 Y N 0.546 120.869 120.300 0.037 0.000 2.390 162 Y HA 0.332 4.878 4.550 -0.007 0.000 0.324 162 Y C -2.820 173.132 175.900 0.086 0.000 1.151 162 Y CA -1.657 56.481 58.100 0.064 0.000 1.053 162 Y CB 2.189 40.695 38.460 0.078 0.000 1.277 162 Y HN 0.432 nan 8.280 nan 0.000 0.432 163 P HA 0.266 nan 4.420 nan 0.000 0.264 163 P C 0.557 177.870 177.300 0.023 0.000 1.193 163 P CA 1.771 64.793 63.100 -0.130 0.000 0.763 163 P CB 0.698 32.270 31.700 -0.214 0.000 0.810 164 G N 1.334 110.174 108.800 0.067 0.000 2.179 164 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.260 164 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.260 164 G C -0.070 174.929 174.900 0.165 0.000 0.977 164 G CA -0.114 45.048 45.100 0.103 0.000 0.641 164 G HN 0.546 nan 8.290 nan 0.000 0.533 165 V N 2.423 122.467 119.914 0.216 0.000 2.357 165 V HA 0.520 4.636 4.120 -0.006 0.000 0.284 165 V C 1.007 177.199 176.094 0.164 0.000 1.018 165 V CA -0.872 61.556 62.300 0.213 0.000 0.841 165 V CB 1.530 33.555 31.823 0.336 0.000 0.991 165 V HN 0.350 nan 8.190 nan 0.000 0.437 166 L N 3.559 124.871 121.223 0.150 0.000 2.485 166 L HA 0.129 4.465 4.340 -0.006 0.000 0.275 166 L C 1.329 178.326 176.870 0.213 0.000 1.207 166 L CA 0.344 55.296 54.840 0.187 0.000 0.855 166 L CB 0.587 42.783 42.059 0.229 0.000 1.114 166 L HN 0.694 nan 8.230 nan 0.000 0.485 167 S N -0.765 115.005 115.700 0.117 0.000 2.503 167 S HA -0.002 4.465 4.470 -0.006 0.000 0.215 167 S C 0.250 174.862 174.600 0.020 0.000 1.003 167 S CA -0.281 57.964 58.200 0.075 0.000 0.910 167 S CB -0.061 63.169 63.200 0.050 0.000 0.790 167 S HN 0.835 nan 8.310 nan 0.000 0.514 168 D N 1.054 121.454 120.400 -0.001 0.000 2.423 168 D HA 0.250 4.886 4.640 -0.006 0.000 0.255 168 D C -0.036 176.183 176.300 -0.135 0.000 1.174 168 D CA -0.604 53.363 54.000 -0.055 0.000 1.008 168 D CB 0.437 41.209 40.800 -0.047 0.000 1.101 168 D HN -0.128 nan 8.370 nan 0.000 0.516 169 V N 1.287 121.104 119.914 -0.162 0.000 2.521 169 V HA 0.051 4.167 4.120 -0.006 0.000 0.286 169 V C 0.545 176.434 176.094 -0.342 0.000 1.034 169 V CA -0.199 61.949 62.300 -0.253 0.000 1.045 169 V CB 0.495 32.204 31.823 -0.190 0.000 0.974 169 V HN 0.403 nan 8.190 nan 0.000 0.480 170 Q N 3.594 123.032 119.800 -0.604 0.000 2.205 170 Q HA 0.643 4.979 4.340 -0.006 0.000 0.249 170 Q C -0.393 175.164 176.000 -0.738 0.000 0.948 170 Q CA -0.469 54.867 55.803 -0.779 0.000 0.895 170 Q CB 2.402 30.231 28.738 -1.516 0.000 1.249 170 Q HN 0.849 nan 8.270 nan 0.000 0.458 171 E N 0.616 120.536 120.200 -0.467 0.000 2.321 171 E HA 0.349 4.696 4.350 -0.006 0.000 0.281 171 E C -1.540 175.014 176.600 -0.076 0.000 0.910 171 E CA -0.111 56.147 56.400 -0.235 0.000 0.770 171 E CB 1.479 31.092 29.700 -0.146 0.000 1.225 171 E HN 0.493 nan 8.360 nan 0.000 0.417 172 E N 3.182 123.412 120.200 0.050 0.000 2.308 172 E HA 0.250 4.597 4.350 -0.006 0.000 0.275 172 E C -0.918 175.719 176.600 0.061 0.000 0.890 172 E CA -0.972 55.472 56.400 0.074 0.000 0.754 172 E CB 1.609 31.385 29.700 0.127 0.000 1.207 172 E HN 0.397 nan 8.360 nan 0.000 0.426 173 K N 0.808 121.234 120.400 0.044 0.000 3.069 173 K HA -0.246 4.070 4.320 -0.006 0.000 0.267 173 K C 0.600 177.234 176.600 0.056 0.000 1.082 173 K CA 1.068 57.384 56.287 0.049 0.000 0.782 173 K CB -1.961 30.571 32.500 0.054 0.000 1.230 173 K HN 1.157 nan 8.250 nan 0.000 0.488 174 G N -0.328 108.495 108.800 0.038 0.000 2.159 174 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.256 174 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.256 174 G C 0.149 175.074 174.900 0.042 0.000 0.977 174 G CA 0.360 45.480 45.100 0.032 0.000 0.652 174 G HN 0.382 nan 8.290 nan 0.000 0.531 175 I N 1.037 121.645 120.570 0.063 0.000 2.382 175 I HA 0.338 4.504 4.170 -0.006 0.000 0.286 175 I C 0.397 176.551 176.117 0.061 0.000 1.002 175 I CA -0.736 60.618 61.300 0.090 0.000 1.135 175 I CB 1.479 39.561 38.000 0.136 0.000 1.288 175 I HN -0.075 nan 8.210 nan 0.000 0.448 176 K N 6.320 126.720 120.400 0.001 0.000 2.185 176 K HA 0.505 4.822 4.320 -0.006 0.000 0.271 176 K C -1.172 175.401 176.600 -0.045 0.000 1.013 176 K CA -0.355 55.877 56.287 -0.092 0.000 0.943 176 K CB 1.208 33.645 32.500 -0.105 0.000 0.998 176 K HN 0.509 nan 8.250 nan 0.000 0.468 177 Y N -1.126 119.017 120.300 -0.263 0.000 2.638 177 Y HA 0.513 5.059 4.550 -0.006 0.000 0.335 177 Y C -1.449 174.189 175.900 -0.437 0.000 1.155 177 Y CA -1.467 56.419 58.100 -0.356 0.000 1.046 177 Y CB 1.227 39.420 38.460 -0.446 0.000 1.303 177 Y HN 0.520 nan 8.280 nan 0.000 0.460 178 K N 0.969 121.202 120.400 -0.279 0.000 2.532 178 K HA 0.652 4.968 4.320 -0.006 0.000 0.265 178 K C -2.102 174.282 176.600 -0.360 0.000 0.948 178 K CA -0.769 55.273 56.287 -0.407 0.000 0.842 178 K CB 2.385 34.757 32.500 -0.212 0.000 1.392 178 K HN 0.611 nan 8.250 nan 0.000 0.436 179 F N 1.006 120.916 119.950 -0.067 0.000 2.399 179 F HA 0.392 4.913 4.527 -0.009 0.000 0.334 179 F C 0.173 175.952 175.800 -0.035 0.000 1.097 179 F CA -0.460 57.491 58.000 -0.081 0.000 1.076 179 F CB 1.698 40.590 39.000 -0.179 0.000 1.162 179 F HN 0.434 nan 8.300 nan 0.000 0.495 180 E N 1.331 121.645 120.200 0.191 0.000 2.340 180 E HA 0.604 4.951 4.350 -0.006 0.000 0.273 180 E C -1.593 174.971 176.600 -0.061 0.000 0.891 180 E CA -0.963 55.444 56.400 0.011 0.000 0.757 180 E CB 3.212 32.910 29.700 -0.002 0.000 1.231 180 E HN 0.248 nan 8.360 nan 0.000 0.439 181 V N 2.626 122.361 119.914 -0.298 0.000 2.531 181 V HA 0.388 4.504 4.120 -0.006 0.000 0.301 181 V C -1.289 174.511 176.094 -0.489 0.000 1.034 181 V CA -0.818 61.178 62.300 -0.508 0.000 0.865 181 V CB 0.670 32.031 31.823 -0.770 0.000 0.995 181 V HN 0.571 nan 8.190 nan 0.000 0.424 182 Y N 2.036 122.192 120.300 -0.240 0.000 2.487 182 Y HA 0.697 5.243 4.550 -0.007 0.000 0.337 182 Y C 0.252 176.154 175.900 0.003 0.000 1.076 182 Y CA -0.805 57.265 58.100 -0.049 0.000 1.115 182 Y CB 1.842 40.310 38.460 0.013 0.000 1.235 182 Y HN 0.658 nan 8.280 nan 0.000 0.468 183 E N 2.450 122.811 120.200 0.269 0.000 2.275 183 E HA 0.410 4.756 4.350 -0.006 0.000 0.270 183 E C -1.596 175.122 176.600 0.197 0.000 0.882 183 E CA -0.950 55.588 56.400 0.231 0.000 0.758 183 E CB 1.488 31.275 29.700 0.145 0.000 1.195 183 E HN 0.682 nan 8.360 nan 0.000 0.419 184 K N 2.615 123.066 120.400 0.085 0.000 2.352 184 K HA 0.533 4.849 4.320 -0.006 0.000 0.240 184 K C -0.965 175.624 176.600 -0.019 0.000 1.017 184 K CA -0.912 55.278 56.287 -0.162 0.000 0.851 184 K CB 1.869 33.953 32.500 -0.693 0.000 1.261 184 K HN 0.391 nan 8.250 nan 0.000 0.451 185 N N 1.129 119.773 118.700 -0.093 0.000 2.699 185 N HA 0.104 4.840 4.740 -0.006 0.000 0.271 185 N C -2.196 173.256 175.510 -0.096 0.000 1.216 185 N CA -0.379 52.619 53.050 -0.087 0.000 0.844 185 N CB 1.034 39.410 38.487 -0.184 0.000 1.462 185 N HN 0.839 nan 8.380 nan 0.000 0.555 186 D N 0.000 120.348 120.400 -0.086 0.000 6.856 186 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 186 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 186 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683