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 3f8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFKRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR 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 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 G N 1.877 110.654 108.800 -0.038 0.000 2.783 2 G HA2 0.550 4.500 3.960 -0.017 0.000 0.182 2 G HA3 0.550 4.500 3.960 -0.017 0.000 0.182 2 G C 0.225 175.076 174.900 -0.082 0.000 1.516 2 G CA -0.036 45.038 45.100 -0.044 0.000 1.079 2 G HN 0.800 nan 8.290 nan 0.000 0.573 3 S N -0.805 114.823 115.700 -0.121 0.000 2.593 3 S HA 0.371 4.831 4.470 -0.017 0.000 0.269 3 S C -0.416 174.037 174.600 -0.246 0.000 1.334 3 S CA -0.329 57.757 58.200 -0.191 0.000 1.015 3 S CB 1.425 64.490 63.200 -0.226 0.000 0.912 3 S HN 0.452 nan 8.310 nan 0.000 0.541 4 L N 2.727 123.810 121.223 -0.234 0.000 2.307 4 L HA 0.537 4.867 4.340 -0.017 0.000 0.284 4 L C -0.722 176.006 176.870 -0.236 0.000 1.023 4 L CA -0.009 54.705 54.840 -0.209 0.000 0.810 4 L CB 0.588 42.586 42.059 -0.101 0.000 1.231 4 L HN 0.595 nan 8.230 nan 0.000 0.423 5 N N 3.467 121.989 118.700 -0.297 0.000 2.277 5 N HA 0.448 5.178 4.740 -0.017 0.000 0.286 5 N C -1.627 173.904 175.510 0.034 0.000 1.140 5 N CA -0.454 52.438 53.050 -0.263 0.000 0.799 5 N CB 1.891 39.775 38.487 -1.006 0.000 1.596 5 N HN 0.470 nan 8.380 nan 0.000 0.473 6 C N 1.226 120.688 119.300 0.271 0.000 2.391 6 C HA 0.676 5.126 4.460 -0.017 0.000 0.339 6 C C 0.406 175.757 174.990 0.602 0.000 1.205 6 C CA -0.631 58.674 59.018 0.477 0.000 1.937 6 C CB 0.468 28.494 27.740 0.477 0.000 2.341 6 C HN 0.687 nan 8.230 nan 0.000 0.516 7 I N 2.444 123.414 120.570 0.666 0.000 2.533 7 I HA 0.799 4.959 4.170 -0.017 0.000 0.290 7 I C -1.189 175.208 176.117 0.467 0.000 1.056 7 I CA -0.159 61.488 61.300 0.579 0.000 1.057 7 I CB 1.364 39.668 38.000 0.506 0.000 1.240 7 I HN 0.503 nan 8.210 nan 0.000 0.423 8 V N 6.398 126.458 119.914 0.245 0.000 3.120 8 V HA 0.882 4.992 4.120 -0.017 0.000 0.303 8 V C -1.282 174.843 176.094 0.053 0.000 1.238 8 V CA -0.210 62.133 62.300 0.071 0.000 1.008 8 V CB 2.216 33.748 31.823 -0.486 0.000 1.064 8 V HN 0.869 nan 8.190 nan 0.000 0.434 9 A N 4.229 127.110 122.820 0.102 0.000 2.331 9 A HA 0.928 5.238 4.320 -0.017 0.000 0.320 9 A C -0.870 176.787 177.584 0.122 0.000 1.138 9 A CA -0.143 51.931 52.037 0.062 0.000 0.790 9 A CB 1.595 20.665 19.000 0.116 0.000 1.206 9 A HN 1.917 nan 8.150 nan 0.000 0.470 10 V N 0.741 120.609 119.914 -0.077 0.000 2.760 10 V HA 0.818 4.928 4.120 -0.017 0.000 0.309 10 V C 0.091 176.141 176.094 -0.074 0.000 1.077 10 V CA -0.192 62.124 62.300 0.027 0.000 0.910 10 V CB 0.938 32.710 31.823 -0.084 0.000 1.008 10 V HN 1.298 nan 8.190 nan 0.000 0.424 11 S N 2.530 118.309 115.700 0.132 0.000 2.634 11 S HA 0.214 4.674 4.470 -0.017 0.000 0.261 11 S C 1.038 175.711 174.600 0.121 0.000 1.271 11 S CA 0.455 58.735 58.200 0.134 0.000 0.985 11 S CB 1.098 64.561 63.200 0.439 0.000 0.968 11 S HN 1.058 nan 8.310 nan 0.000 0.568 12 Q N 1.089 120.949 119.800 0.101 0.000 2.170 12 Q HA -0.193 4.137 4.340 -0.017 0.000 0.203 12 Q C 1.024 177.090 176.000 0.110 0.000 0.976 12 Q CA 1.705 57.552 55.803 0.072 0.000 0.858 12 Q CB -0.433 28.326 28.738 0.034 0.000 0.907 12 Q HN 0.894 nan 8.270 nan 0.000 0.433 13 N N -0.276 118.523 118.700 0.165 0.000 2.362 13 N HA -0.047 4.683 4.740 -0.017 0.000 0.211 13 N C -0.029 175.679 175.510 0.329 0.000 1.170 13 N CA 0.269 53.443 53.050 0.207 0.000 0.828 13 N CB 0.283 38.904 38.487 0.223 0.000 1.034 13 N HN 0.204 nan 8.380 nan 0.000 0.475 14 M N -1.818 117.962 119.600 0.300 0.000 2.939 14 M HA -0.116 4.354 4.480 -0.017 0.000 0.202 14 M C 0.442 177.028 176.300 0.477 0.000 0.592 14 M CA 0.574 56.099 55.300 0.375 0.000 0.749 14 M CB -2.397 30.418 32.600 0.358 0.000 2.692 14 M HN 0.359 nan 8.290 nan 0.000 0.382 15 G N 1.195 110.208 108.800 0.356 0.000 2.403 15 G HA2 0.527 4.477 3.960 -0.017 0.000 0.259 15 G HA3 0.527 4.477 3.960 -0.017 0.000 0.259 15 G C 1.070 176.054 174.900 0.141 0.000 1.244 15 G CA -0.048 45.075 45.100 0.038 0.000 0.849 15 G HN 0.746 nan 8.290 nan 0.000 0.532 16 I N -0.114 120.435 120.570 -0.034 0.000 4.403 16 I HA 0.538 4.698 4.170 -0.017 0.000 0.331 16 I C 0.621 176.625 176.117 -0.189 0.000 1.327 16 I CA -0.197 61.121 61.300 0.031 0.000 1.175 16 I CB 0.918 39.029 38.000 0.185 0.000 1.165 16 I HN 0.562 nan 8.210 nan 0.000 0.413 17 G N 1.429 110.067 108.800 -0.270 0.000 2.673 17 G HA2 0.507 4.457 3.960 -0.017 0.000 0.292 17 G HA3 0.507 4.457 3.960 -0.017 0.000 0.292 17 G C -2.041 172.695 174.900 -0.272 0.000 1.450 17 G CA -0.673 44.256 45.100 -0.286 0.000 0.837 17 G HN 0.093 nan 8.290 nan 0.000 0.505 18 K N 0.931 121.191 120.400 -0.234 0.000 2.601 18 K HA 0.326 4.636 4.320 -0.017 0.000 0.249 18 K C -0.084 176.442 176.600 -0.122 0.000 0.966 18 K CA -0.695 55.496 56.287 -0.160 0.000 0.827 18 K CB 0.686 33.101 32.500 -0.141 0.000 1.178 18 K HN 0.466 nan 8.250 nan 0.000 0.437 19 N N 2.771 121.422 118.700 -0.082 0.000 2.714 19 N HA -0.213 4.517 4.740 -0.017 0.000 0.252 19 N C 0.401 175.870 175.510 -0.068 0.000 1.014 19 N CA 1.691 54.705 53.050 -0.060 0.000 0.735 19 N CB -1.036 37.421 38.487 -0.049 0.000 0.924 19 N HN 1.119 nan 8.380 nan 0.000 0.540 20 G N -1.222 107.534 108.800 -0.073 0.000 2.143 20 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.248 20 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.248 20 G C -0.282 174.558 174.900 -0.100 0.000 0.991 20 G CA 0.640 45.700 45.100 -0.066 0.000 0.689 20 G HN 0.634 nan 8.290 nan 0.000 0.522 21 D N -0.928 119.386 120.400 -0.142 0.000 2.531 21 D HA 0.602 5.232 4.640 -0.017 0.000 0.244 21 D C 0.678 176.798 176.300 -0.300 0.000 1.090 21 D CA -0.666 53.222 54.000 -0.186 0.000 0.989 21 D CB 1.349 42.052 40.800 -0.162 0.000 1.433 21 D HN 0.093 nan 8.370 nan 0.000 0.492 22 L N 1.849 122.830 121.223 -0.404 0.000 2.417 22 L HA 0.216 4.546 4.340 -0.017 0.000 0.268 22 L C -1.306 175.034 176.870 -0.882 0.000 1.158 22 L CA -1.373 52.995 54.840 -0.786 0.000 0.819 22 L CB 0.611 42.089 42.059 -0.969 0.000 1.112 22 L HN 0.273 nan 8.230 nan 0.000 0.458 23 P HA -0.085 nan 4.420 nan 0.000 0.223 23 P C -0.845 176.091 177.300 -0.607 0.000 1.151 23 P CA 0.811 63.535 63.100 -0.627 0.000 0.787 23 P CB 0.100 31.589 31.700 -0.351 0.000 0.788 24 W N -1.637 119.258 121.300 -0.675 0.000 2.655 24 W HA 0.676 5.324 4.660 -0.020 0.000 0.358 24 W C -2.773 173.482 176.519 -0.439 0.000 1.100 24 W CA -3.218 53.543 57.345 -0.974 0.000 1.195 24 W CB -1.278 27.382 29.460 -1.332 0.000 1.403 24 W HN -0.362 nan 8.180 nan 0.000 0.589 25 P HA 0.111 nan 4.420 nan 0.000 0.268 25 P C -2.270 175.032 177.300 0.004 0.000 1.208 25 P CA -0.675 62.414 63.100 -0.019 0.000 0.777 25 P CB -0.159 31.564 31.700 0.038 0.000 0.875 26 P HA 0.048 nan 4.420 nan 0.000 0.262 26 P C -0.748 176.511 177.300 -0.069 0.000 1.182 26 P CA 0.748 63.845 63.100 -0.006 0.000 0.761 26 P CB 0.174 31.946 31.700 0.120 0.000 0.795 27 L N 4.481 125.542 121.223 -0.270 0.000 2.313 27 L HA 0.362 4.692 4.340 -0.017 0.000 0.273 27 L C 1.487 178.228 176.870 -0.215 0.000 1.028 27 L CA -0.682 54.019 54.840 -0.233 0.000 0.871 27 L CB 1.205 43.035 42.059 -0.382 0.000 1.242 27 L HN 0.221 nan 8.230 nan 0.000 0.434 28 R N 1.118 121.620 120.500 0.004 0.000 2.091 28 R HA -0.139 4.192 4.340 -0.017 0.000 0.238 28 R C 1.758 178.153 176.300 0.159 0.000 1.136 28 R CA 1.587 57.767 56.100 0.133 0.000 0.959 28 R CB -0.160 30.217 30.300 0.128 0.000 0.856 28 R HN 0.546 nan 8.270 nan 0.000 0.437 29 N N 0.170 118.958 118.700 0.147 0.000 2.331 29 N HA -0.116 4.615 4.740 -0.017 0.000 0.180 29 N C 1.433 177.114 175.510 0.285 0.000 1.019 29 N CA 0.591 53.773 53.050 0.220 0.000 0.881 29 N CB -0.061 38.568 38.487 0.238 0.000 0.972 29 N HN 0.224 nan 8.380 nan 0.000 0.435 30 E N 0.343 120.630 120.200 0.145 0.000 2.072 30 E HA -0.077 4.263 4.350 -0.017 0.000 0.191 30 E C 1.399 178.139 176.600 0.233 0.000 0.985 30 E CA 0.675 57.132 56.400 0.096 0.000 0.801 30 E CB -0.110 29.330 29.700 -0.433 0.000 0.750 30 E HN 0.173 nan 8.360 nan 0.000 0.452 31 F N 1.180 121.222 119.950 0.153 0.000 2.126 31 F HA -0.106 4.412 4.527 -0.015 0.000 0.299 31 F C 2.593 178.509 175.800 0.194 0.000 1.096 31 F CA 1.005 59.093 58.000 0.148 0.000 1.255 31 F CB -0.633 38.405 39.000 0.062 0.000 0.997 31 F HN -0.008 nan 8.300 nan 0.000 0.479 32 R N -1.369 119.343 120.500 0.353 0.000 2.096 32 R HA -0.228 4.102 4.340 -0.017 0.000 0.235 32 R C 2.160 178.571 176.300 0.185 0.000 1.127 32 R CA 1.661 57.897 56.100 0.225 0.000 0.968 32 R CB -0.809 29.600 30.300 0.183 0.000 0.861 32 R HN 0.377 nan 8.270 nan 0.000 0.440 33 Y N 0.363 120.731 120.300 0.114 0.000 2.163 33 Y HA -0.283 4.255 4.550 -0.019 0.000 0.288 33 Y C 2.052 177.925 175.900 -0.044 0.000 1.136 33 Y CA 1.660 59.749 58.100 -0.018 0.000 1.147 33 Y CB -0.391 38.030 38.460 -0.065 0.000 0.987 33 Y HN 0.019 nan 8.280 nan 0.000 0.509 34 F N 1.565 121.496 119.950 -0.033 0.000 2.091 34 F HA -0.266 4.249 4.527 -0.020 0.000 0.299 34 F C 2.505 178.122 175.800 -0.305 0.000 1.103 34 F CA 2.488 60.381 58.000 -0.179 0.000 1.228 34 F CB -0.577 38.465 39.000 0.070 0.000 0.984 34 F HN 0.016 nan 8.300 nan 0.000 0.477 35 K N 0.426 120.756 120.400 -0.117 0.000 2.032 35 K HA -0.269 4.041 4.320 -0.017 0.000 0.209 35 K C 2.515 178.885 176.600 -0.382 0.000 1.048 35 K CA 1.757 57.905 56.287 -0.233 0.000 0.927 35 K CB -0.393 32.096 32.500 -0.018 0.000 0.712 35 K HN 0.327 nan 8.250 nan 0.000 0.441 36 R N -0.125 120.182 120.500 -0.322 0.000 2.073 36 R HA -0.102 4.228 4.340 -0.017 0.000 0.234 36 R C 2.353 178.359 176.300 -0.491 0.000 1.134 36 R CA 1.612 57.520 56.100 -0.320 0.000 0.952 36 R CB -0.087 30.082 30.300 -0.218 0.000 0.850 36 R HN 0.181 nan 8.270 nan 0.000 0.433 37 M N 0.491 119.632 119.600 -0.764 0.000 2.117 37 M HA -0.104 4.366 4.480 -0.017 0.000 0.262 37 M C 2.389 177.942 176.300 -1.245 0.000 1.065 37 M CA 2.284 57.003 55.300 -0.968 0.000 1.114 37 M CB -1.243 30.578 32.600 -1.298 0.000 1.361 37 M HN 0.341 nan 8.290 nan 0.000 0.408 38 T N -3.248 110.418 114.554 -1.479 0.000 2.985 38 T HA -0.018 4.322 4.350 -0.017 0.000 0.266 38 T C 1.696 175.947 174.700 -0.749 0.000 1.076 38 T CA 1.563 62.693 62.100 -1.616 0.000 1.135 38 T CB -0.589 67.385 68.868 -1.490 0.000 0.890 38 T HN 0.278 nan 8.240 nan 0.000 0.480 39 T N 1.860 116.100 114.554 -0.523 0.000 2.937 39 T HA 0.074 4.414 4.350 -0.017 0.000 0.260 39 T C 0.873 175.476 174.700 -0.162 0.000 1.051 39 T CA 0.666 62.608 62.100 -0.263 0.000 1.141 39 T CB -0.410 68.334 68.868 -0.206 0.000 0.879 39 T HN 0.408 nan 8.240 nan 0.000 0.459 40 T N 3.232 117.678 114.554 -0.180 0.000 2.784 40 T HA 0.264 4.604 4.350 -0.017 0.000 0.291 40 T C 0.041 174.734 174.700 -0.013 0.000 0.942 40 T CA -0.046 62.002 62.100 -0.087 0.000 1.161 40 T CB 0.436 69.248 68.868 -0.093 0.000 0.885 40 T HN 0.157 nan 8.240 nan 0.000 0.534 41 S N 2.153 117.854 115.700 0.002 0.000 2.451 41 S HA 0.325 4.785 4.470 -0.017 0.000 0.301 41 S C 1.447 176.061 174.600 0.025 0.000 1.116 41 S CA -0.771 57.447 58.200 0.030 0.000 1.093 41 S CB 0.834 64.048 63.200 0.022 0.000 1.017 41 S HN 0.696 nan 8.310 nan 0.000 0.482 42 S N 3.412 119.134 115.700 0.036 0.000 2.453 42 S HA 0.077 4.537 4.470 -0.017 0.000 0.231 42 S C 0.473 175.084 174.600 0.019 0.000 1.005 42 S CA 0.098 58.316 58.200 0.029 0.000 0.949 42 S CB -0.282 62.941 63.200 0.039 0.000 0.774 42 S HN 0.510 nan 8.310 nan 0.000 0.510 43 V N 2.572 122.495 119.914 0.016 0.000 2.417 43 V HA 0.442 4.552 4.120 -0.017 0.000 0.291 43 V C -0.116 175.982 176.094 0.007 0.000 1.024 43 V CA -0.964 61.343 62.300 0.011 0.000 0.861 43 V CB 1.518 33.347 31.823 0.009 0.000 0.985 43 V HN 0.325 nan 8.190 nan 0.000 0.436 44 E N 3.683 123.886 120.200 0.005 0.000 2.414 44 E HA 0.393 4.733 4.350 -0.017 0.000 0.263 44 E C 1.151 177.752 176.600 0.001 0.000 1.000 44 E CA 1.087 57.488 56.400 0.002 0.000 0.914 44 E CB 0.597 30.298 29.700 0.002 0.000 0.948 44 E HN 1.066 nan 8.360 nan 0.000 0.444 45 G N 3.705 112.505 108.800 0.000 0.000 2.179 45 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.260 45 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.260 45 G C 0.026 174.925 174.900 -0.001 0.000 0.977 45 G CA 0.567 45.666 45.100 -0.001 0.000 0.641 45 G HN 0.528 nan 8.290 nan 0.000 0.533 46 K N -0.245 120.156 120.400 0.001 0.000 2.238 46 K HA 0.674 4.984 4.320 -0.017 0.000 0.239 46 K C -0.019 176.585 176.600 0.006 0.000 0.987 46 K CA -0.707 55.582 56.287 0.003 0.000 0.857 46 K CB 1.532 34.035 32.500 0.004 0.000 1.154 46 K HN 0.249 nan 8.250 nan 0.000 0.439 47 Q N 0.751 120.557 119.800 0.010 0.000 2.399 47 Q HA 0.321 4.651 4.340 -0.017 0.000 0.276 47 Q C -0.854 175.168 176.000 0.036 0.000 1.098 47 Q CA -1.131 54.683 55.803 0.018 0.000 0.827 47 Q CB 1.763 30.510 28.738 0.015 0.000 1.386 47 Q HN 0.428 nan 8.270 nan 0.000 0.443 48 N N 0.976 119.710 118.700 0.057 0.000 2.503 48 N HA 0.259 4.989 4.740 -0.017 0.000 0.267 48 N C -0.954 174.623 175.510 0.112 0.000 1.214 48 N CA -0.290 52.828 53.050 0.113 0.000 0.959 48 N CB 0.553 39.165 38.487 0.209 0.000 1.142 48 N HN 0.349 nan 8.380 nan 0.000 0.455 49 L N 1.474 122.773 121.223 0.127 0.000 2.295 49 L HA 0.463 4.793 4.340 -0.017 0.000 0.285 49 L C -0.676 176.297 176.870 0.173 0.000 1.035 49 L CA -0.842 54.069 54.840 0.118 0.000 0.806 49 L CB 1.261 43.349 42.059 0.048 0.000 1.214 49 L HN 0.345 nan 8.230 nan 0.000 0.426 50 V N 3.617 123.635 119.914 0.173 0.000 2.398 50 V HA 0.618 4.728 4.120 -0.017 0.000 0.286 50 V C -0.119 176.073 176.094 0.163 0.000 1.026 50 V CA -0.592 61.824 62.300 0.195 0.000 0.868 50 V CB 1.211 33.144 31.823 0.183 0.000 0.982 50 V HN 0.682 nan 8.190 nan 0.000 0.443 51 I N 6.828 127.487 120.570 0.148 0.000 2.404 51 I HA 0.672 4.832 4.170 -0.017 0.000 0.293 51 I C 0.013 176.184 176.117 0.090 0.000 0.992 51 I CA -0.486 60.871 61.300 0.094 0.000 1.149 51 I CB 1.765 39.799 38.000 0.057 0.000 1.315 51 I HN 0.871 nan 8.210 nan 0.000 0.446 52 M N 4.248 123.891 119.600 0.071 0.000 2.520 52 M HA 0.683 5.153 4.480 -0.017 0.000 0.283 52 M C -0.455 175.866 176.300 0.035 0.000 1.237 52 M CA -0.693 54.639 55.300 0.055 0.000 0.885 52 M CB 1.852 34.522 32.600 0.116 0.000 1.727 52 M HN 0.482 nan 8.290 nan 0.000 0.468 53 G N 1.197 110.006 108.800 0.015 0.000 2.667 53 G HA2 0.183 4.133 3.960 -0.017 0.000 0.250 53 G HA3 0.183 4.133 3.960 -0.017 0.000 0.250 53 G C 0.245 175.197 174.900 0.087 0.000 1.212 53 G CA -0.315 44.804 45.100 0.032 0.000 0.874 53 G HN 1.046 nan 8.290 nan 0.000 0.561 54 K N -0.043 120.419 120.400 0.103 0.000 2.032 54 K HA -0.129 4.181 4.320 -0.017 0.000 0.209 54 K C 2.279 179.070 176.600 0.320 0.000 1.048 54 K CA 1.687 58.092 56.287 0.197 0.000 0.927 54 K CB -0.145 32.470 32.500 0.193 0.000 0.712 54 K HN 0.491 nan 8.250 nan 0.000 0.441 55 K N -0.241 120.288 120.400 0.216 0.000 2.097 55 K HA -0.094 4.216 4.320 -0.017 0.000 0.205 55 K C 1.816 178.511 176.600 0.158 0.000 1.050 55 K CA 1.729 58.136 56.287 0.201 0.000 0.938 55 K CB 0.008 32.572 32.500 0.106 0.000 0.718 55 K HN 0.161 nan 8.250 nan 0.000 0.442 56 T N 0.893 115.512 114.554 0.109 0.000 2.708 56 T HA -0.202 4.138 4.350 -0.017 0.000 0.266 56 T C 1.196 175.926 174.700 0.050 0.000 1.037 56 T CA 1.312 63.446 62.100 0.056 0.000 1.146 56 T CB -0.388 68.501 68.868 0.035 0.000 0.865 56 T HN 0.483 nan 8.240 nan 0.000 0.435 57 W N 1.357 122.593 121.300 -0.107 0.000 2.302 57 W HA -0.212 4.447 4.660 -0.002 0.000 0.320 57 W C 1.428 177.773 176.519 -0.291 0.000 1.241 57 W CA 1.183 58.377 57.345 -0.251 0.000 1.264 57 W CB -0.727 28.491 29.460 -0.403 0.000 1.154 57 W HN 0.301 nan 8.180 nan 0.000 0.483 58 F N 1.531 121.500 119.950 0.033 0.000 2.699 58 F HA -0.144 4.372 4.527 -0.019 0.000 0.298 58 F C 2.788 178.496 175.800 -0.152 0.000 1.154 58 F CA 1.434 59.381 58.000 -0.089 0.000 1.457 58 F CB -0.515 38.521 39.000 0.060 0.000 1.106 58 F HN -0.120 nan 8.300 nan 0.000 0.585 59 S N -0.083 115.605 115.700 -0.020 0.000 2.496 59 S HA 0.053 4.513 4.470 -0.017 0.000 0.224 59 S C 0.650 175.140 174.600 -0.183 0.000 0.996 59 S CA -0.013 58.139 58.200 -0.081 0.000 0.927 59 S CB -0.723 62.435 63.200 -0.069 0.000 0.774 59 S HN 0.212 nan 8.310 nan 0.000 0.524 60 I N 3.148 123.543 120.570 -0.292 0.000 2.416 60 I HA 0.289 4.449 4.170 -0.017 0.000 0.288 60 I C -2.416 173.493 176.117 -0.347 0.000 1.051 60 I CA -2.547 58.534 61.300 -0.365 0.000 1.375 60 I CB 0.591 38.303 38.000 -0.480 0.000 1.407 60 I HN -0.011 nan 8.210 nan 0.000 0.516 61 P HA -0.068 nan 4.420 nan 0.000 0.264 61 P C 0.648 177.797 177.300 -0.251 0.000 1.183 61 P CA 0.218 63.182 63.100 -0.227 0.000 0.763 61 P CB 0.545 32.119 31.700 -0.210 0.000 0.807 62 E N 3.653 123.734 120.200 -0.198 0.000 2.147 62 E HA -0.301 4.039 4.350 -0.017 0.000 0.199 62 E C 1.596 178.096 176.600 -0.167 0.000 1.005 62 E CA 1.654 57.942 56.400 -0.186 0.000 0.810 62 E CB 0.025 29.666 29.700 -0.098 0.000 0.736 62 E HN 0.478 nan 8.360 nan 0.000 0.460 63 K N -0.207 120.110 120.400 -0.138 0.000 2.209 63 K HA -0.117 4.193 4.320 -0.017 0.000 0.204 63 K C 1.267 177.788 176.600 -0.131 0.000 1.048 63 K CA 1.512 57.731 56.287 -0.113 0.000 0.940 63 K CB -0.026 32.418 32.500 -0.093 0.000 0.729 63 K HN 0.038 nan 8.250 nan 0.000 0.451 64 N N 0.568 119.158 118.700 -0.184 0.000 2.280 64 N HA 0.050 4.780 4.740 -0.017 0.000 0.192 64 N C -0.312 175.066 175.510 -0.221 0.000 1.109 64 N CA 0.091 53.027 53.050 -0.190 0.000 0.855 64 N CB 0.507 38.854 38.487 -0.233 0.000 0.974 64 N HN 0.164 nan 8.380 nan 0.000 0.482 65 R N 1.635 121.966 120.500 -0.282 0.000 2.407 65 R HA 0.339 4.669 4.340 -0.017 0.000 0.303 65 R C -2.138 174.067 176.300 -0.157 0.000 0.981 65 R CA -1.422 54.447 56.100 -0.385 0.000 0.905 65 R CB 1.285 31.154 30.300 -0.718 0.000 1.099 65 R HN 0.011 nan 8.270 nan 0.000 0.459 66 P HA 0.011 nan 4.420 nan 0.000 0.272 66 P C -0.499 176.795 177.300 -0.010 0.000 1.240 66 P CA -0.231 62.889 63.100 0.033 0.000 0.791 66 P CB 0.655 32.387 31.700 0.052 0.000 0.978 67 L N 1.379 122.619 121.223 0.028 0.000 2.654 67 L HA 0.027 4.357 4.340 -0.017 0.000 0.271 67 L C 1.286 178.187 176.870 0.051 0.000 1.169 67 L CA 0.281 55.138 54.840 0.030 0.000 0.947 67 L CB -0.644 41.459 42.059 0.074 0.000 1.232 67 L HN 0.279 nan 8.230 nan 0.000 0.486 68 K N 2.492 122.903 120.400 0.019 0.000 2.414 68 K HA 0.182 4.492 4.320 -0.017 0.000 0.272 68 K C 1.180 177.793 176.600 0.021 0.000 0.993 68 K CA 0.601 56.906 56.287 0.030 0.000 0.964 68 K CB 0.488 32.991 32.500 0.005 0.000 0.925 68 K HN 0.840 nan 8.250 nan 0.000 0.487 69 G N 1.938 110.759 108.800 0.035 0.000 2.168 69 G HA2 -0.321 3.629 3.960 -0.017 0.000 0.263 69 G HA3 -0.321 3.629 3.960 -0.017 0.000 0.263 69 G C -0.152 174.758 174.900 0.016 0.000 0.977 69 G CA 0.377 45.484 45.100 0.012 0.000 0.659 69 G HN 0.570 nan 8.290 nan 0.000 0.533 70 R N -1.001 119.534 120.500 0.057 0.000 2.744 70 R HA 0.675 5.005 4.340 -0.017 0.000 0.279 70 R C 0.103 176.505 176.300 0.171 0.000 0.977 70 R CA -1.023 55.123 56.100 0.078 0.000 0.906 70 R CB 1.511 31.839 30.300 0.045 0.000 1.197 70 R HN 0.178 nan 8.270 nan 0.000 0.463 71 I N 1.919 122.590 120.570 0.167 0.000 2.416 71 I HA 0.102 4.262 4.170 -0.017 0.000 0.288 71 I C -0.014 176.330 176.117 0.378 0.000 1.051 71 I CA 0.140 61.609 61.300 0.282 0.000 1.375 71 I CB 0.557 38.668 38.000 0.186 0.000 1.407 71 I HN 0.362 nan 8.210 nan 0.000 0.516 72 N N 7.772 126.818 118.700 0.576 0.000 2.444 72 N HA 0.443 5.173 4.740 -0.017 0.000 0.262 72 N C -1.178 174.436 175.510 0.172 0.000 0.974 72 N CA -0.528 52.680 53.050 0.263 0.000 0.933 72 N CB 2.379 40.950 38.487 0.140 0.000 1.137 72 N HN 0.415 nan 8.380 nan 0.000 0.498 73 L N 3.214 124.519 121.223 0.136 0.000 2.356 73 L HA 0.530 4.861 4.340 -0.017 0.000 0.277 73 L C -1.111 175.751 176.870 -0.013 0.000 0.996 73 L CA -0.715 54.177 54.840 0.087 0.000 0.822 73 L CB 1.555 43.676 42.059 0.103 0.000 1.256 73 L HN 0.127 nan 8.230 nan 0.000 0.413 74 V N 5.769 125.615 119.914 -0.114 0.000 2.483 74 V HA 0.406 4.516 4.120 -0.017 0.000 0.295 74 V C 0.015 176.065 176.094 -0.073 0.000 1.035 74 V CA -0.581 61.630 62.300 -0.147 0.000 0.896 74 V CB 1.744 33.338 31.823 -0.381 0.000 0.986 74 V HN 0.595 nan 8.190 nan 0.000 0.447 75 L N 3.995 125.198 121.223 -0.033 0.000 2.275 75 L HA 0.737 5.067 4.340 -0.017 0.000 0.288 75 L C 0.096 176.963 176.870 -0.005 0.000 1.046 75 L CA 0.217 55.048 54.840 -0.015 0.000 0.805 75 L CB 1.496 43.551 42.059 -0.005 0.000 1.193 75 L HN 0.751 nan 8.230 nan 0.000 0.426 76 S N 2.255 117.952 115.700 -0.004 0.000 2.556 76 S HA 0.400 4.860 4.470 -0.017 0.000 0.280 76 S C -0.010 174.594 174.600 0.007 0.000 1.141 76 S CA -0.728 57.478 58.200 0.010 0.000 0.883 76 S CB 1.575 64.785 63.200 0.016 0.000 1.103 76 S HN 0.718 nan 8.310 nan 0.000 0.453 77 R N 1.598 122.104 120.500 0.012 0.000 2.290 77 R HA 0.255 4.585 4.340 -0.017 0.000 0.197 77 R C 1.316 177.622 176.300 0.009 0.000 0.913 77 R CA 0.319 56.424 56.100 0.009 0.000 1.040 77 R CB 0.214 30.520 30.300 0.010 0.000 0.992 77 R HN 0.660 nan 8.270 nan 0.000 0.500 78 E N 0.596 120.804 120.200 0.013 0.000 2.140 78 E HA 0.060 4.400 4.350 -0.017 0.000 0.191 78 E C 0.180 176.786 176.600 0.010 0.000 0.973 78 E CA 0.219 56.626 56.400 0.011 0.000 0.829 78 E CB 0.287 29.996 29.700 0.014 0.000 0.781 78 E HN 0.152 nan 8.360 nan 0.000 0.466 79 L N 1.846 123.078 121.223 0.014 0.000 2.461 79 L HA 0.047 4.377 4.340 -0.017 0.000 0.272 79 L C 1.271 178.140 176.870 -0.002 0.000 1.197 79 L CA -0.079 54.767 54.840 0.010 0.000 0.836 79 L CB 0.422 42.486 42.059 0.009 0.000 1.105 79 L HN -0.048 nan 8.230 nan 0.000 0.477 80 K N 1.562 121.959 120.400 -0.005 0.000 2.354 80 K HA 0.142 4.452 4.320 -0.017 0.000 0.194 80 K C 0.010 176.600 176.600 -0.016 0.000 1.038 80 K CA 0.338 56.620 56.287 -0.008 0.000 1.052 80 K CB 0.549 33.046 32.500 -0.005 0.000 0.861 80 K HN 0.762 nan 8.250 nan 0.000 0.535 81 E N 0.113 120.296 120.200 -0.027 0.000 2.430 81 E HA 0.385 4.725 4.350 -0.017 0.000 0.279 81 E C -3.060 173.491 176.600 -0.082 0.000 1.003 81 E CA -2.347 54.025 56.400 -0.046 0.000 0.801 81 E CB 1.342 31.017 29.700 -0.041 0.000 1.313 81 E HN -0.314 nan 8.360 nan 0.000 0.459 82 P HA 0.130 nan 4.420 nan 0.000 0.266 82 P C -2.395 174.769 177.300 -0.227 0.000 1.195 82 P CA -0.620 62.347 63.100 -0.221 0.000 0.768 82 P CB -0.375 31.174 31.700 -0.253 0.000 0.838 83 P HA -0.006 nan 4.420 nan 0.000 0.269 83 P C -0.250 176.966 177.300 -0.140 0.000 1.217 83 P CA -0.123 62.850 63.100 -0.212 0.000 0.783 83 P CB 0.203 31.615 31.700 -0.480 0.000 0.898 84 Q N 0.973 120.800 119.800 0.045 0.000 2.320 84 Q HA 0.085 4.416 4.340 -0.017 0.000 0.311 84 Q C 1.097 177.179 176.000 0.137 0.000 1.083 84 Q CA 1.384 57.232 55.803 0.075 0.000 1.001 84 Q CB -0.802 28.009 28.738 0.121 0.000 1.074 84 Q HN 0.818 nan 8.270 nan 0.000 0.379 85 G N 2.133 110.967 108.800 0.056 0.000 2.268 85 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.240 85 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.240 85 G C 0.152 175.021 174.900 -0.050 0.000 1.010 85 G CA 0.023 45.182 45.100 0.097 0.000 0.618 85 G HN 1.032 nan 8.290 nan 0.000 0.516 86 A N -0.250 122.376 122.820 -0.322 0.000 2.287 86 A HA 0.719 5.029 4.320 -0.017 0.000 0.273 86 A C 1.019 178.287 177.584 -0.526 0.000 1.091 86 A CA 0.558 52.173 52.037 -0.704 0.000 0.817 86 A CB 0.321 18.608 19.000 -1.187 0.000 1.069 86 A HN 0.392 nan 8.150 nan 0.000 0.492 87 H N -0.479 118.444 119.070 -0.244 0.000 2.506 87 H HA 0.296 4.842 4.556 -0.016 0.000 0.289 87 H C -0.692 174.231 175.328 -0.676 0.000 1.009 87 H CA 0.704 56.523 56.048 -0.381 0.000 1.303 87 H CB 0.248 29.872 29.762 -0.231 0.000 1.453 87 H HN 0.539 nan 8.280 nan 0.000 0.526 88 F N 0.094 120.023 119.950 -0.034 0.000 2.626 88 F HA 0.417 4.934 4.527 -0.017 0.000 0.311 88 F C -0.824 174.903 175.800 -0.122 0.000 1.088 88 F CA -1.146 56.822 58.000 -0.054 0.000 0.949 88 F CB 2.489 41.480 39.000 -0.014 0.000 1.322 88 F HN -0.210 nan 8.300 nan 0.000 0.461 89 L N 1.351 122.638 121.223 0.107 0.000 2.410 89 L HA 0.826 5.156 4.340 -0.017 0.000 0.270 89 L C -1.107 175.786 176.870 0.038 0.000 0.983 89 L CA 0.043 54.888 54.840 0.009 0.000 0.822 89 L CB 1.988 44.022 42.059 -0.042 0.000 1.285 89 L HN 0.505 nan 8.230 nan 0.000 0.409 90 S N 3.522 119.228 115.700 0.010 0.000 2.570 90 S HA 0.557 5.017 4.470 -0.017 0.000 0.286 90 S C 0.622 175.221 174.600 -0.002 0.000 1.099 90 S CA -0.778 57.425 58.200 0.005 0.000 0.913 90 S CB 2.280 65.477 63.200 -0.005 0.000 1.085 90 S HN 0.710 nan 8.310 nan 0.000 0.480 91 R N 0.804 121.304 120.500 -0.001 0.000 2.161 91 R HA 0.103 4.433 4.340 -0.017 0.000 0.213 91 R C 0.618 176.918 176.300 0.000 0.000 1.055 91 R CA 0.680 56.781 56.100 0.001 0.000 0.996 91 R CB 0.103 30.404 30.300 0.003 0.000 0.901 91 R HN 0.712 nan 8.270 nan 0.000 0.456 92 S N -1.442 114.255 115.700 -0.004 0.000 2.618 92 S HA 0.181 4.641 4.470 -0.017 0.000 0.277 92 S C 0.349 174.940 174.600 -0.015 0.000 1.138 92 S CA -0.941 57.256 58.200 -0.005 0.000 0.844 92 S CB 1.567 64.767 63.200 -0.001 0.000 1.127 92 S HN -0.009 nan 8.310 nan 0.000 0.474 93 L N 1.097 122.309 121.223 -0.019 0.000 2.046 93 L HA 0.048 4.378 4.340 -0.017 0.000 0.208 93 L C 1.773 178.608 176.870 -0.058 0.000 1.077 93 L CA 2.169 56.987 54.840 -0.036 0.000 0.747 93 L CB -1.083 40.953 42.059 -0.037 0.000 0.896 93 L HN 0.833 nan 8.230 nan 0.000 0.432 94 D N -0.223 120.144 120.400 -0.055 0.000 2.123 94 D HA -0.187 4.443 4.640 -0.017 0.000 0.196 94 D C 1.744 178.018 176.300 -0.043 0.000 0.992 94 D CA 1.467 55.431 54.000 -0.060 0.000 0.833 94 D CB -0.145 40.641 40.800 -0.023 0.000 0.954 94 D HN 0.421 nan 8.370 nan 0.000 0.455 95 D N 0.501 120.883 120.400 -0.030 0.000 2.117 95 D HA -0.096 4.534 4.640 -0.017 0.000 0.197 95 D C 2.043 178.317 176.300 -0.043 0.000 0.987 95 D CA 1.316 55.299 54.000 -0.028 0.000 0.829 95 D CB -0.371 40.420 40.800 -0.016 0.000 0.961 95 D HN 0.136 nan 8.370 nan 0.000 0.460 96 A N 0.554 123.346 122.820 -0.047 0.000 1.908 96 A HA -0.135 4.175 4.320 -0.017 0.000 0.218 96 A C 2.357 179.892 177.584 -0.082 0.000 1.181 96 A CA 1.046 53.045 52.037 -0.063 0.000 0.627 96 A CB -0.794 18.178 19.000 -0.046 0.000 0.818 96 A HN 0.229 nan 8.150 nan 0.000 0.445 97 L N -0.888 120.290 121.223 -0.075 0.000 2.093 97 L HA -0.162 4.168 4.340 -0.017 0.000 0.208 97 L C 2.521 179.348 176.870 -0.071 0.000 1.085 97 L CA 1.416 56.209 54.840 -0.079 0.000 0.755 97 L CB -0.457 41.548 42.059 -0.090 0.000 0.904 97 L HN 0.349 nan 8.230 nan 0.000 0.435 98 K N 0.265 120.629 120.400 -0.061 0.000 2.057 98 K HA -0.180 4.130 4.320 -0.017 0.000 0.207 98 K C 2.141 178.702 176.600 -0.065 0.000 1.049 98 K CA 1.176 57.433 56.287 -0.050 0.000 0.931 98 K CB -0.225 32.254 32.500 -0.035 0.000 0.714 98 K HN 0.261 nan 8.250 nan 0.000 0.440 99 L N 1.441 122.612 121.223 -0.087 0.000 2.083 99 L HA -0.196 4.134 4.340 -0.017 0.000 0.209 99 L C 2.549 179.325 176.870 -0.157 0.000 1.083 99 L CA 1.796 56.560 54.840 -0.125 0.000 0.752 99 L CB -0.717 41.239 42.059 -0.171 0.000 0.899 99 L HN 0.407 nan 8.230 nan 0.000 0.433 100 T N -3.891 110.574 114.554 -0.150 0.000 2.897 100 T HA -0.166 4.174 4.350 -0.017 0.000 0.271 100 T C 1.511 176.154 174.700 -0.094 0.000 1.084 100 T CA 1.045 63.062 62.100 -0.138 0.000 1.123 100 T CB -0.218 68.584 68.868 -0.109 0.000 0.865 100 T HN 0.295 nan 8.240 nan 0.000 0.496 101 E N 0.692 120.847 120.200 -0.074 0.000 2.442 101 E HA 0.125 4.465 4.350 -0.017 0.000 0.195 101 E C 0.691 177.264 176.600 -0.045 0.000 1.030 101 E CA 0.203 56.573 56.400 -0.050 0.000 0.869 101 E CB -0.058 29.620 29.700 -0.037 0.000 0.857 101 E HN 0.610 nan 8.360 nan 0.000 0.505 102 Q N 1.205 120.972 119.800 -0.056 0.000 2.392 102 Q HA 0.048 4.378 4.340 -0.017 0.000 0.262 102 Q C -1.475 174.504 176.000 -0.036 0.000 1.003 102 Q CA -1.591 54.187 55.803 -0.042 0.000 0.888 102 Q CB 0.092 28.803 28.738 -0.045 0.000 1.260 102 Q HN -0.030 nan 8.270 nan 0.000 0.435 103 P HA -0.224 nan 4.420 nan 0.000 0.220 103 P C 0.666 177.962 177.300 -0.008 0.000 1.144 103 P CA 1.511 64.604 63.100 -0.011 0.000 0.800 103 P CB 0.205 31.903 31.700 -0.003 0.000 0.772 104 E N -0.536 119.662 120.200 -0.005 0.000 2.427 104 E HA -0.034 4.306 4.350 -0.017 0.000 0.196 104 E C 1.728 178.325 176.600 -0.006 0.000 1.028 104 E CA 0.607 57.017 56.400 0.017 0.000 0.864 104 E CB -0.408 29.328 29.700 0.060 0.000 0.813 104 E HN 0.293 nan 8.360 nan 0.000 0.514 105 L N -0.642 120.547 121.223 -0.057 0.000 2.953 105 L HA 0.326 4.656 4.340 -0.017 0.000 0.258 105 L C 2.258 179.088 176.870 -0.066 0.000 1.100 105 L CA 0.472 55.257 54.840 -0.091 0.000 0.971 105 L CB 0.168 42.099 42.059 -0.214 0.000 1.474 105 L HN 0.120 nan 8.230 nan 0.000 0.540 106 A N 1.744 124.532 122.820 -0.054 0.000 2.032 106 A HA -0.216 4.094 4.320 -0.017 0.000 0.221 106 A C 1.755 179.322 177.584 -0.027 0.000 1.165 106 A CA 2.137 54.150 52.037 -0.041 0.000 0.645 106 A CB -0.572 18.409 19.000 -0.032 0.000 0.807 106 A HN 0.666 nan 8.150 nan 0.000 0.453 107 N N -1.103 117.584 118.700 -0.021 0.000 2.353 107 N HA 0.020 4.750 4.740 -0.017 0.000 0.185 107 N C 0.984 176.487 175.510 -0.011 0.000 1.098 107 N CA 0.764 53.806 53.050 -0.013 0.000 0.872 107 N CB -0.009 38.474 38.487 -0.008 0.000 0.970 107 N HN 0.528 nan 8.380 nan 0.000 0.467 108 K N -0.162 120.228 120.400 -0.016 0.000 2.399 108 K HA 0.255 4.565 4.320 -0.017 0.000 0.196 108 K C -0.202 176.392 176.600 -0.010 0.000 1.117 108 K CA 0.069 56.351 56.287 -0.010 0.000 0.965 108 K CB 1.354 33.852 32.500 -0.004 0.000 0.983 108 K HN -0.077 nan 8.250 nan 0.000 0.531 109 V N 2.243 122.145 119.914 -0.020 0.000 2.394 109 V HA 0.040 4.150 4.120 -0.017 0.000 0.282 109 V C 0.243 176.330 176.094 -0.011 0.000 1.031 109 V CA -0.258 62.032 62.300 -0.016 0.000 0.881 109 V CB 1.455 33.254 31.823 -0.039 0.000 0.982 109 V HN 0.126 nan 8.190 nan 0.000 0.451 110 D N 3.962 124.364 120.400 0.004 0.000 2.373 110 D HA 0.185 4.815 4.640 -0.017 0.000 0.265 110 D C 0.756 177.048 176.300 -0.013 0.000 1.316 110 D CA 0.589 54.591 54.000 0.002 0.000 1.005 110 D CB 0.186 40.997 40.800 0.019 0.000 0.936 110 D HN 0.430 nan 8.370 nan 0.000 0.299 111 M N 0.534 120.136 119.600 0.004 0.000 2.250 111 M HA 0.312 4.782 4.480 -0.017 0.000 0.344 111 M C -0.676 175.577 176.300 -0.077 0.000 1.150 111 M CA -0.609 54.642 55.300 -0.083 0.000 1.147 111 M CB 2.175 34.725 32.600 -0.083 0.000 1.498 111 M HN -0.112 nan 8.290 nan 0.000 0.461 112 V N 1.872 121.660 119.914 -0.211 0.000 2.398 112 V HA 0.320 4.430 4.120 -0.017 0.000 0.286 112 V C -1.365 174.569 176.094 -0.267 0.000 1.026 112 V CA -0.490 61.735 62.300 -0.125 0.000 0.868 112 V CB 1.053 32.821 31.823 -0.092 0.000 0.982 112 V HN 0.772 nan 8.190 nan 0.000 0.443 113 W N 4.956 126.250 121.300 -0.010 0.000 2.411 113 W HA 0.647 5.301 4.660 -0.010 0.000 0.317 113 W C -0.266 176.295 176.519 0.069 0.000 1.030 113 W CA -0.454 56.898 57.345 0.011 0.000 1.239 113 W CB 1.363 30.786 29.460 -0.061 0.000 1.304 113 W HN 0.370 nan 8.180 nan 0.000 0.437 114 I N 4.724 125.482 120.570 0.313 0.000 2.337 114 I HA 0.056 4.216 4.170 -0.017 0.000 0.291 114 I C 1.065 177.404 176.117 0.370 0.000 1.046 114 I CA -0.291 61.164 61.300 0.259 0.000 1.324 114 I CB 0.773 38.900 38.000 0.212 0.000 1.409 114 I HN 0.423 nan 8.210 nan 0.000 0.494 115 V N 2.848 122.916 119.914 0.257 0.000 3.319 115 V HA 0.719 4.829 4.120 -0.017 0.000 0.317 115 V C 0.500 176.654 176.094 0.100 0.000 1.411 115 V CA 0.243 62.746 62.300 0.338 0.000 1.112 115 V CB -0.421 31.656 31.823 0.425 0.000 1.031 115 V HN 0.992 nan 8.190 nan 0.000 0.448 116 G N -1.149 107.448 108.800 -0.338 0.000 2.355 116 G HA2 0.435 4.385 3.960 -0.017 0.000 0.619 116 G HA3 0.435 4.385 3.960 -0.017 0.000 0.619 116 G C -0.154 174.548 174.900 -0.330 0.000 1.337 116 G CA -0.148 44.570 45.100 -0.637 0.000 0.993 116 G HN 0.980 nan 8.290 nan 0.000 0.599 117 G N -0.984 107.678 108.800 -0.229 0.000 2.849 117 G HA2 0.588 4.538 3.960 -0.017 0.000 0.174 117 G HA3 0.588 4.538 3.960 -0.017 0.000 0.174 117 G C 1.533 176.364 174.900 -0.115 0.000 1.370 117 G CA 1.170 46.174 45.100 -0.160 0.000 1.040 117 G HN 1.417 nan 8.290 nan 0.000 0.582 118 S N 0.251 116.024 115.700 0.122 0.000 2.359 118 S HA -0.213 4.247 4.470 -0.017 0.000 0.223 118 S C 2.774 177.446 174.600 0.119 0.000 1.039 118 S CA 2.291 60.621 58.200 0.216 0.000 1.042 118 S CB -0.555 62.753 63.200 0.180 0.000 0.915 118 S HN 0.755 nan 8.310 nan 0.000 0.439 119 S N 1.393 117.129 115.700 0.060 0.000 2.402 119 S HA -0.036 4.424 4.470 -0.017 0.000 0.229 119 S C 1.886 176.503 174.600 0.029 0.000 1.021 119 S CA 1.066 59.291 58.200 0.042 0.000 0.974 119 S CB -0.731 62.489 63.200 0.034 0.000 0.800 119 S HN 0.309 nan 8.310 nan 0.000 0.484 120 V N 0.773 120.678 119.914 -0.015 0.000 2.307 120 V HA -0.132 3.978 4.120 -0.017 0.000 0.245 120 V C 2.259 178.371 176.094 0.030 0.000 1.045 120 V CA 1.686 63.966 62.300 -0.034 0.000 1.024 120 V CB -1.259 30.497 31.823 -0.110 0.000 0.651 120 V HN 0.505 nan 8.190 nan 0.000 0.449 121 Y N 0.642 120.972 120.300 0.050 0.000 2.128 121 Y HA -0.316 4.223 4.550 -0.018 0.000 0.284 121 Y C 2.736 178.595 175.900 -0.069 0.000 1.154 121 Y CA 2.035 60.141 58.100 0.011 0.000 1.149 121 Y CB -0.213 38.221 38.460 -0.043 0.000 0.976 121 Y HN 0.149 nan 8.280 nan 0.000 0.505 122 K N 0.615 121.065 120.400 0.084 0.000 2.032 122 K HA -0.289 4.021 4.320 -0.017 0.000 0.209 122 K C 2.006 178.639 176.600 0.056 0.000 1.048 122 K CA 2.007 58.302 56.287 0.013 0.000 0.927 122 K CB -0.141 32.364 32.500 0.008 0.000 0.712 122 K HN 0.195 nan 8.250 nan 0.000 0.441 123 E N 0.194 120.436 120.200 0.070 0.000 2.051 123 E HA -0.139 4.202 4.350 -0.017 0.000 0.192 123 E C 1.685 178.356 176.600 0.118 0.000 0.991 123 E CA 1.460 57.911 56.400 0.085 0.000 0.799 123 E CB -0.219 29.519 29.700 0.063 0.000 0.748 123 E HN 0.406 nan 8.360 nan 0.000 0.449 124 A N 0.367 123.252 122.820 0.109 0.000 1.883 124 A HA -0.210 4.100 4.320 -0.017 0.000 0.217 124 A C 2.257 179.954 177.584 0.189 0.000 1.186 124 A CA 1.988 54.102 52.037 0.128 0.000 0.624 124 A CB -0.603 18.482 19.000 0.140 0.000 0.822 124 A HN 0.375 nan 8.150 nan 0.000 0.444 125 M N -0.419 119.287 119.600 0.177 0.000 2.374 125 M HA -0.057 4.413 4.480 -0.017 0.000 0.264 125 M C 0.850 177.301 176.300 0.252 0.000 1.067 125 M CA 0.895 56.337 55.300 0.237 0.000 1.103 125 M CB -0.130 32.517 32.600 0.078 0.000 1.402 125 M HN 0.395 nan 8.290 nan 0.000 0.444 126 N N -1.241 117.563 118.700 0.172 0.000 2.203 126 N HA 0.015 4.745 4.740 -0.017 0.000 0.207 126 N C -0.238 175.343 175.510 0.118 0.000 1.130 126 N CA 0.076 53.201 53.050 0.126 0.000 0.861 126 N CB 0.497 39.034 38.487 0.084 0.000 1.005 126 N HN 0.316 nan 8.380 nan 0.000 0.507 127 H N 2.259 121.367 119.070 0.064 0.000 2.517 127 H HA 0.284 4.830 4.556 -0.016 0.000 0.317 127 H C -2.436 172.915 175.328 0.038 0.000 1.080 127 H CA -1.493 54.582 56.048 0.045 0.000 1.301 127 H CB 1.474 31.264 29.762 0.047 0.000 1.425 127 H HN -0.105 nan 8.280 nan 0.000 0.471 128 P HA 0.193 nan 4.420 nan 0.000 0.267 128 P C -0.026 177.324 177.300 0.084 0.000 1.200 128 P CA 0.607 63.663 63.100 -0.074 0.000 0.772 128 P CB 0.669 32.275 31.700 -0.157 0.000 0.855 129 G N 0.494 109.338 108.800 0.073 0.000 2.346 129 G HA2 0.054 4.004 3.960 -0.017 0.000 0.294 129 G HA3 0.054 4.004 3.960 -0.017 0.000 0.294 129 G C -1.773 173.212 174.900 0.142 0.000 1.294 129 G CA -0.803 44.368 45.100 0.117 0.000 0.962 129 G HN 0.635 nan 8.290 nan 0.000 0.508 130 H N -0.222 118.869 119.070 0.035 0.000 2.723 130 H HA 0.779 5.325 4.556 -0.016 0.000 0.294 130 H C -0.671 174.685 175.328 0.047 0.000 1.079 130 H CA -0.422 55.643 56.048 0.027 0.000 1.411 130 H CB 1.032 30.807 29.762 0.021 0.000 1.439 130 H HN 0.795 nan 8.280 nan 0.000 0.474 131 L N 4.741 126.095 121.223 0.219 0.000 2.482 131 L HA 0.442 4.772 4.340 -0.017 0.000 0.263 131 L C -1.376 175.601 176.870 0.178 0.000 0.957 131 L CA -0.529 54.388 54.840 0.128 0.000 0.836 131 L CB 1.723 43.913 42.059 0.217 0.000 1.324 131 L HN 0.586 nan 8.230 nan 0.000 0.406 132 K N 4.883 125.335 120.400 0.087 0.000 2.203 132 K HA 0.751 5.061 4.320 -0.017 0.000 0.251 132 K C -1.485 175.211 176.600 0.159 0.000 0.944 132 K CA -0.603 55.737 56.287 0.089 0.000 0.829 132 K CB 1.936 34.411 32.500 -0.041 0.000 1.125 132 K HN 0.504 nan 8.250 nan 0.000 0.430 133 L N 3.108 124.402 121.223 0.118 0.000 2.325 133 L HA 0.469 4.799 4.340 -0.017 0.000 0.281 133 L C -0.989 175.950 176.870 0.114 0.000 1.004 133 L CA -0.752 54.191 54.840 0.171 0.000 0.823 133 L CB 0.645 42.727 42.059 0.037 0.000 1.236 133 L HN 0.448 nan 8.230 nan 0.000 0.415 134 F N 3.158 123.240 119.950 0.221 0.000 2.334 134 F HA 0.410 4.928 4.527 -0.015 0.000 0.367 134 F C 0.104 176.043 175.800 0.233 0.000 1.115 134 F CA -0.602 57.560 58.000 0.271 0.000 1.116 134 F CB 1.468 40.697 39.000 0.382 0.000 1.230 134 F HN 0.051 nan 8.300 nan 0.000 0.484 135 V N 2.881 122.973 119.914 0.298 0.000 2.378 135 V HA 0.339 4.449 4.120 -0.017 0.000 0.288 135 V C -0.046 176.151 176.094 0.172 0.000 1.016 135 V CA -0.731 61.646 62.300 0.128 0.000 0.840 135 V CB 1.736 33.589 31.823 0.050 0.000 0.994 135 V HN 0.650 nan 8.190 nan 0.000 0.431 136 T N 5.914 120.545 114.554 0.129 0.000 2.728 136 T HA 0.348 4.688 4.350 -0.017 0.000 0.296 136 T C 0.213 174.854 174.700 -0.098 0.000 0.940 136 T CA -0.553 61.579 62.100 0.053 0.000 1.013 136 T CB 0.284 69.178 68.868 0.044 0.000 0.912 136 T HN 0.377 nan 8.240 nan 0.000 0.484 137 R N 3.526 123.968 120.500 -0.095 0.000 2.220 137 R HA 0.267 4.597 4.340 -0.017 0.000 0.340 137 R C -0.197 176.002 176.300 -0.169 0.000 1.076 137 R CA -0.600 55.432 56.100 -0.113 0.000 0.920 137 R CB 0.274 30.542 30.300 -0.053 0.000 1.062 137 R HN 0.518 nan 8.270 nan 0.000 0.469 138 I N 4.870 125.268 120.570 -0.287 0.000 2.363 138 I HA 0.114 4.274 4.170 -0.017 0.000 0.292 138 I C 1.183 177.218 176.117 -0.138 0.000 1.075 138 I CA -0.089 61.002 61.300 -0.347 0.000 1.333 138 I CB 0.532 38.041 38.000 -0.817 0.000 1.415 138 I HN 0.429 nan 8.210 nan 0.000 0.502 139 M N 6.781 126.338 119.600 -0.073 0.000 3.533 139 M HA 0.204 4.674 4.480 -0.017 0.000 0.217 139 M C -0.112 176.169 176.300 -0.033 0.000 1.269 139 M CA 0.246 55.519 55.300 -0.045 0.000 1.435 139 M CB -0.238 32.329 32.600 -0.055 0.000 1.105 139 M HN 0.562 nan 8.290 nan 0.000 0.555 140 Q N -0.804 118.986 119.800 -0.016 0.000 2.534 140 Q HA 0.323 4.653 4.340 -0.017 0.000 0.290 140 Q C -1.492 174.451 176.000 -0.095 0.000 0.991 140 Q CA -1.105 54.636 55.803 -0.103 0.000 0.783 140 Q CB 2.265 30.867 28.738 -0.227 0.000 1.470 140 Q HN 0.130 nan 8.270 nan 0.000 0.406 141 D N 0.719 121.002 120.400 -0.196 0.000 2.256 141 D HA 0.465 5.095 4.640 -0.017 0.000 0.250 141 D C -1.151 174.963 176.300 -0.312 0.000 1.093 141 D CA 0.495 54.431 54.000 -0.106 0.000 0.882 141 D CB 0.542 41.303 40.800 -0.065 0.000 1.185 141 D HN 0.182 nan 8.370 nan 0.000 0.437 142 F N 0.389 120.425 119.950 0.142 0.000 2.569 142 F HA 0.140 4.660 4.527 -0.012 0.000 0.312 142 F C 0.655 176.525 175.800 0.116 0.000 1.109 142 F CA -1.005 57.084 58.000 0.148 0.000 0.919 142 F CB 1.566 40.718 39.000 0.253 0.000 1.211 142 F HN 0.147 nan 8.300 nan 0.000 0.446 143 E N 2.255 122.610 120.200 0.259 0.000 2.558 143 E HA 0.233 4.573 4.350 -0.017 0.000 0.255 143 E C -0.914 175.750 176.600 0.106 0.000 0.968 143 E CA 0.531 57.030 56.400 0.165 0.000 0.939 143 E CB 0.519 30.291 29.700 0.119 0.000 0.921 143 E HN 0.617 nan 8.360 nan 0.000 0.477 144 S N 2.819 118.553 115.700 0.057 0.000 2.588 144 S HA 0.187 4.647 4.470 -0.017 0.000 0.275 144 S C -0.625 173.873 174.600 -0.170 0.000 1.130 144 S CA -0.727 57.375 58.200 -0.163 0.000 0.855 144 S CB 1.448 64.403 63.200 -0.409 0.000 1.116 144 S HN 0.725 nan 8.310 nan 0.000 0.472 145 D N -0.497 119.753 120.400 -0.249 0.000 2.520 145 D HA 0.156 4.786 4.640 -0.017 0.000 0.223 145 D C 0.234 176.459 176.300 -0.125 0.000 1.186 145 D CA 0.027 53.978 54.000 -0.082 0.000 0.821 145 D CB 0.391 41.190 40.800 -0.002 0.000 1.072 145 D HN 0.445 nan 8.370 nan 0.000 0.518 146 T N -1.357 112.946 114.554 -0.418 0.000 2.900 146 T HA 0.659 4.999 4.350 -0.017 0.000 0.303 146 T C -1.881 172.515 174.700 -0.507 0.000 1.142 146 T CA -0.639 61.320 62.100 -0.236 0.000 1.007 146 T CB 1.167 70.028 68.868 -0.011 0.000 1.156 146 T HN -0.084 nan 8.240 nan 0.000 0.490 147 F N 1.955 121.988 119.950 0.138 0.000 2.588 147 F HA 0.640 5.158 4.527 -0.014 0.000 0.310 147 F C -0.458 175.474 175.800 0.221 0.000 1.082 147 F CA -1.258 56.844 58.000 0.170 0.000 0.929 147 F CB 1.614 40.687 39.000 0.121 0.000 1.254 147 F HN 0.613 nan 8.300 nan 0.000 0.455 148 F N 4.401 124.494 119.950 0.239 0.000 2.484 148 F HA 0.437 4.954 4.527 -0.016 0.000 0.360 148 F C -2.011 173.852 175.800 0.106 0.000 1.101 148 F CA -2.402 55.668 58.000 0.117 0.000 1.251 148 F CB 0.386 39.385 39.000 -0.001 0.000 1.132 148 F HN 0.201 nan 8.300 nan 0.000 0.570 149 P HA 0.004 nan 4.420 nan 0.000 0.271 149 P C -1.021 176.124 177.300 -0.259 0.000 1.233 149 P CA -0.356 62.556 63.100 -0.314 0.000 0.789 149 P CB 0.348 31.825 31.700 -0.372 0.000 0.951 150 E N 1.098 121.230 120.200 -0.112 0.000 2.452 150 E HA 0.034 4.374 4.350 -0.017 0.000 0.261 150 E C -0.548 175.997 176.600 -0.092 0.000 0.987 150 E CA -0.079 56.288 56.400 -0.055 0.000 0.926 150 E CB 0.039 29.726 29.700 -0.022 0.000 0.934 150 E HN 0.285 nan 8.360 nan 0.000 0.452 151 I N 4.367 124.893 120.570 -0.074 0.000 2.301 151 I HA 0.035 4.195 4.170 -0.017 0.000 0.292 151 I C 0.066 176.190 176.117 0.012 0.000 1.046 151 I CA -0.486 60.734 61.300 -0.133 0.000 1.282 151 I CB 0.852 38.670 38.000 -0.303 0.000 1.409 151 I HN 0.488 nan 8.210 nan 0.000 0.484 152 D N 7.406 127.895 120.400 0.148 0.000 2.359 152 D HA 0.106 4.736 4.640 -0.017 0.000 0.250 152 D C 0.836 177.267 176.300 0.218 0.000 1.264 152 D CA 0.053 54.151 54.000 0.164 0.000 0.911 152 D CB 0.918 41.810 40.800 0.154 0.000 1.056 152 D HN 0.455 nan 8.370 nan 0.000 0.499 153 L N 2.860 124.172 121.223 0.149 0.000 2.552 153 L HA -0.008 4.322 4.340 -0.017 0.000 0.227 153 L C 1.878 178.824 176.870 0.127 0.000 1.146 153 L CA 0.294 55.237 54.840 0.172 0.000 0.858 153 L CB -0.110 42.038 42.059 0.148 0.000 0.969 153 L HN 0.359 nan 8.230 nan 0.000 0.451 154 E N 0.842 121.094 120.200 0.086 0.000 2.274 154 E HA -0.200 4.140 4.350 -0.017 0.000 0.194 154 E C 2.030 178.640 176.600 0.018 0.000 0.996 154 E CA 1.130 57.558 56.400 0.046 0.000 0.840 154 E CB 0.232 29.950 29.700 0.029 0.000 0.772 154 E HN 0.337 nan 8.360 nan 0.000 0.491 155 K N -1.696 118.708 120.400 0.007 0.000 2.286 155 K HA 0.087 4.397 4.320 -0.017 0.000 0.203 155 K C -0.365 176.122 176.600 -0.187 0.000 1.078 155 K CA 0.011 56.218 56.287 -0.133 0.000 0.957 155 K CB 0.229 32.601 32.500 -0.214 0.000 1.018 155 K HN -0.015 nan 8.250 nan 0.000 0.484 156 Y N 2.847 123.198 120.300 0.086 0.000 2.425 156 Y HA 0.212 4.752 4.550 -0.016 0.000 0.347 156 Y C -0.373 175.657 175.900 0.217 0.000 0.976 156 Y CA -0.761 57.429 58.100 0.150 0.000 1.190 156 Y CB 0.952 39.488 38.460 0.126 0.000 1.136 156 Y HN -0.229 nan 8.280 nan 0.000 0.517 157 K N 4.060 124.624 120.400 0.274 0.000 2.258 157 K HA 0.193 4.503 4.320 -0.017 0.000 0.284 157 K C -0.649 176.019 176.600 0.113 0.000 1.051 157 K CA -0.874 55.517 56.287 0.173 0.000 0.923 157 K CB 1.722 34.272 32.500 0.082 0.000 1.046 157 K HN 0.521 nan 8.250 nan 0.000 0.474 158 L N 4.921 126.137 121.223 -0.012 0.000 2.418 158 L HA 0.129 4.459 4.340 -0.017 0.000 0.274 158 L C -0.416 176.335 176.870 -0.198 0.000 1.135 158 L CA 0.165 54.782 54.840 -0.370 0.000 0.870 158 L CB -0.003 41.840 42.059 -0.359 0.000 1.154 158 L HN 0.442 nan 8.230 nan 0.000 0.462 159 L N 7.967 129.062 121.223 -0.214 0.000 2.397 159 L HA 0.285 4.615 4.340 -0.017 0.000 0.271 159 L C -0.872 175.964 176.870 -0.058 0.000 1.148 159 L CA -1.412 53.381 54.840 -0.080 0.000 0.825 159 L CB 0.306 42.347 42.059 -0.029 0.000 1.117 159 L HN 0.577 nan 8.230 nan 0.000 0.456 160 P HA -0.098 nan 4.420 nan 0.000 0.221 160 P C -0.230 177.080 177.300 0.017 0.000 1.150 160 P CA 1.096 64.194 63.100 -0.004 0.000 0.800 160 P CB 0.324 32.028 31.700 0.007 0.000 0.787 161 E N -3.120 117.112 120.200 0.052 0.000 2.417 161 E HA 0.462 4.802 4.350 -0.017 0.000 0.280 161 E C -1.821 174.888 176.600 0.182 0.000 1.112 161 E CA -1.032 55.423 56.400 0.092 0.000 0.863 161 E CB 0.686 30.424 29.700 0.063 0.000 1.346 161 E HN -0.123 nan 8.360 nan 0.000 0.443 162 Y N 0.224 120.552 120.300 0.046 0.000 2.482 162 Y HA 0.404 4.943 4.550 -0.017 0.000 0.334 162 Y C -2.808 173.153 175.900 0.101 0.000 1.091 162 Y CA -1.889 56.255 58.100 0.074 0.000 1.027 162 Y CB 2.281 40.792 38.460 0.086 0.000 1.306 162 Y HN 0.445 nan 8.280 nan 0.000 0.446 163 P HA 0.241 nan 4.420 nan 0.000 0.265 163 P C 0.482 177.798 177.300 0.027 0.000 1.193 163 P CA 1.866 64.872 63.100 -0.156 0.000 0.765 163 P CB 0.673 32.221 31.700 -0.254 0.000 0.823 164 G N 1.240 110.084 108.800 0.073 0.000 2.179 164 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.260 164 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.260 164 G C -0.063 174.948 174.900 0.186 0.000 0.977 164 G CA -0.029 45.139 45.100 0.114 0.000 0.641 164 G HN 0.547 nan 8.290 nan 0.000 0.533 165 V N 2.216 122.274 119.914 0.240 0.000 2.409 165 V HA 0.540 4.650 4.120 -0.017 0.000 0.291 165 V C 0.887 177.091 176.094 0.183 0.000 1.020 165 V CA -0.889 61.562 62.300 0.251 0.000 0.848 165 V CB 1.612 33.668 31.823 0.388 0.000 0.990 165 V HN 0.336 nan 8.190 nan 0.000 0.430 166 L N 3.399 124.723 121.223 0.168 0.000 2.456 166 L HA 0.187 4.517 4.340 -0.017 0.000 0.272 166 L C 1.308 178.302 176.870 0.207 0.000 1.189 166 L CA 0.281 55.237 54.840 0.193 0.000 0.846 166 L CB 0.840 43.036 42.059 0.230 0.000 1.111 166 L HN 0.692 nan 8.230 nan 0.000 0.475 167 S N -0.557 115.211 115.700 0.113 0.000 2.503 167 S HA -0.005 4.455 4.470 -0.017 0.000 0.215 167 S C 0.258 174.867 174.600 0.016 0.000 1.003 167 S CA -0.268 57.975 58.200 0.071 0.000 0.910 167 S CB -0.116 63.113 63.200 0.048 0.000 0.790 167 S HN 0.830 nan 8.310 nan 0.000 0.514 168 D N 0.822 121.221 120.400 -0.002 0.000 2.466 168 D HA 0.284 4.914 4.640 -0.017 0.000 0.262 168 D C -0.028 176.191 176.300 -0.134 0.000 1.177 168 D CA -0.655 53.312 54.000 -0.056 0.000 1.035 168 D CB 0.361 41.133 40.800 -0.046 0.000 1.105 168 D HN -0.131 nan 8.370 nan 0.000 0.551 169 V N 1.008 120.826 119.914 -0.160 0.000 2.555 169 V HA 0.102 4.212 4.120 -0.017 0.000 0.286 169 V C 0.486 176.379 176.094 -0.334 0.000 1.044 169 V CA -0.265 61.885 62.300 -0.250 0.000 1.026 169 V CB 0.657 32.367 31.823 -0.190 0.000 0.981 169 V HN 0.409 nan 8.190 nan 0.000 0.480 170 Q N 3.322 122.767 119.800 -0.592 0.000 2.248 170 Q HA 0.660 4.990 4.340 -0.017 0.000 0.263 170 Q C -0.527 175.038 176.000 -0.725 0.000 1.007 170 Q CA -0.554 54.790 55.803 -0.765 0.000 0.877 170 Q CB 2.617 30.502 28.738 -1.423 0.000 1.315 170 Q HN 0.847 nan 8.270 nan 0.000 0.454 171 E N 0.692 120.614 120.200 -0.464 0.000 2.311 171 E HA 0.338 4.678 4.350 -0.017 0.000 0.281 171 E C -1.516 175.050 176.600 -0.057 0.000 0.905 171 E CA -0.075 56.191 56.400 -0.223 0.000 0.778 171 E CB 1.468 31.086 29.700 -0.137 0.000 1.240 171 E HN 0.492 nan 8.360 nan 0.000 0.410 172 E N 3.097 123.345 120.200 0.080 0.000 2.314 172 E HA 0.296 4.636 4.350 -0.017 0.000 0.272 172 E C -0.942 175.703 176.600 0.075 0.000 0.884 172 E CA -0.942 55.516 56.400 0.097 0.000 0.753 172 E CB 1.879 31.673 29.700 0.157 0.000 1.213 172 E HN 0.470 nan 8.360 nan 0.000 0.432 173 K N 0.847 121.279 120.400 0.054 0.000 3.035 173 K HA -0.282 4.029 4.320 -0.017 0.000 0.262 173 K C 0.608 177.243 176.600 0.059 0.000 1.024 173 K CA 0.653 56.972 56.287 0.054 0.000 0.748 173 K CB -1.564 30.971 32.500 0.058 0.000 1.247 173 K HN 1.108 nan 8.250 nan 0.000 0.482 174 G N 0.001 108.826 108.800 0.042 0.000 2.155 174 G HA2 -0.307 3.643 3.960 -0.017 0.000 0.257 174 G HA3 -0.307 3.643 3.960 -0.017 0.000 0.257 174 G C 0.147 175.075 174.900 0.046 0.000 0.983 174 G CA 0.609 45.729 45.100 0.034 0.000 0.676 174 G HN 0.443 nan 8.290 nan 0.000 0.528 175 I N 0.861 121.471 120.570 0.067 0.000 2.330 175 I HA 0.307 4.467 4.170 -0.017 0.000 0.289 175 I C 0.503 176.658 176.117 0.063 0.000 1.001 175 I CA -0.709 60.643 61.300 0.087 0.000 1.193 175 I CB 1.353 39.427 38.000 0.125 0.000 1.345 175 I HN -0.089 nan 8.210 nan 0.000 0.461 176 K N 6.680 127.080 120.400 0.001 0.000 2.249 176 K HA 0.435 4.745 4.320 -0.017 0.000 0.280 176 K C -1.124 175.447 176.600 -0.048 0.000 1.033 176 K CA -0.299 55.937 56.287 -0.086 0.000 0.946 176 K CB 1.138 33.576 32.500 -0.103 0.000 1.005 176 K HN 0.519 nan 8.250 nan 0.000 0.469 177 Y N -0.772 119.372 120.300 -0.260 0.000 2.625 177 Y HA 0.534 5.074 4.550 -0.016 0.000 0.338 177 Y C -1.303 174.339 175.900 -0.431 0.000 1.123 177 Y CA -1.451 56.438 58.100 -0.352 0.000 1.046 177 Y CB 1.318 39.513 38.460 -0.440 0.000 1.299 177 Y HN 0.505 nan 8.280 nan 0.000 0.464 178 K N 0.954 121.179 120.400 -0.291 0.000 2.532 178 K HA 0.641 4.951 4.320 -0.017 0.000 0.265 178 K C -2.169 174.218 176.600 -0.355 0.000 0.948 178 K CA -0.759 55.283 56.287 -0.408 0.000 0.842 178 K CB 2.346 34.715 32.500 -0.218 0.000 1.392 178 K HN 0.629 nan 8.250 nan 0.000 0.436 179 F N 1.105 121.010 119.950 -0.075 0.000 2.420 179 F HA 0.389 4.904 4.527 -0.020 0.000 0.342 179 F C 0.148 175.929 175.800 -0.030 0.000 1.113 179 F CA -0.522 57.427 58.000 -0.085 0.000 1.059 179 F CB 1.778 40.648 39.000 -0.216 0.000 1.128 179 F HN 0.439 nan 8.300 nan 0.000 0.475 180 E N 1.575 121.891 120.200 0.192 0.000 2.343 180 E HA 0.673 5.013 4.350 -0.017 0.000 0.270 180 E C -1.521 175.055 176.600 -0.040 0.000 0.895 180 E CA -1.060 55.356 56.400 0.026 0.000 0.767 180 E CB 3.216 32.917 29.700 0.002 0.000 1.248 180 E HN 0.261 nan 8.360 nan 0.000 0.440 181 V N 2.370 122.119 119.914 -0.275 0.000 2.531 181 V HA 0.369 4.479 4.120 -0.017 0.000 0.301 181 V C -1.341 174.468 176.094 -0.475 0.000 1.034 181 V CA -0.865 61.148 62.300 -0.478 0.000 0.865 181 V CB 0.644 32.019 31.823 -0.747 0.000 0.995 181 V HN 0.572 nan 8.190 nan 0.000 0.424 182 Y N 2.007 122.175 120.300 -0.220 0.000 2.446 182 Y HA 0.691 5.230 4.550 -0.017 0.000 0.338 182 Y C 0.257 176.168 175.900 0.019 0.000 1.055 182 Y CA -0.733 57.346 58.100 -0.035 0.000 1.101 182 Y CB 1.897 40.376 38.460 0.033 0.000 1.221 182 Y HN 0.668 nan 8.280 nan 0.000 0.460 183 E N 2.830 123.188 120.200 0.265 0.000 2.263 183 E HA 0.388 4.728 4.350 -0.017 0.000 0.268 183 E C -1.545 175.171 176.600 0.193 0.000 0.884 183 E CA -0.945 55.590 56.400 0.224 0.000 0.766 183 E CB 1.375 31.159 29.700 0.139 0.000 1.196 183 E HN 0.690 nan 8.360 nan 0.000 0.416 184 K N 2.713 123.181 120.400 0.112 0.000 2.313 184 K HA 0.526 4.836 4.320 -0.017 0.000 0.235 184 K C -0.833 175.764 176.600 -0.004 0.000 1.035 184 K CA -0.886 55.322 56.287 -0.132 0.000 0.868 184 K CB 1.769 33.885 32.500 -0.641 0.000 1.232 184 K HN 0.385 nan 8.250 nan 0.000 0.459 185 N N 1.192 119.842 118.700 -0.084 0.000 2.875 185 N HA 0.075 4.805 4.740 -0.017 0.000 0.253 185 N C -2.194 173.265 175.510 -0.085 0.000 1.296 185 N CA -0.347 52.652 53.050 -0.085 0.000 0.816 185 N CB 0.921 39.276 38.487 -0.220 0.000 1.504 185 N HN 0.849 nan 8.380 nan 0.000 0.582 186 D N 0.000 120.364 120.400 -0.060 0.000 6.856 186 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 186 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 186 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683