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 2c2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT 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 0.000 176.123 176.094 0.048 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 G N 1.843 110.667 108.800 0.039 0.000 2.777 2 G HA2 0.383 4.328 3.960 -0.025 0.000 0.211 2 G HA3 0.383 4.328 3.960 -0.025 0.000 0.211 2 G C 0.437 175.392 174.900 0.093 0.000 1.149 2 G CA 0.914 46.048 45.100 0.057 0.000 0.785 2 G HN 0.902 nan 8.290 nan 0.000 0.536 3 S N -1.385 114.364 115.700 0.082 0.000 2.543 3 S HA 0.641 5.097 4.470 -0.025 0.000 0.274 3 S C -1.621 172.988 174.600 0.015 0.000 1.149 3 S CA -0.699 57.573 58.200 0.119 0.000 0.866 3 S CB 1.117 64.445 63.200 0.214 0.000 1.111 3 S HN 0.053 nan 8.310 nan 0.000 0.457 4 L N 2.922 124.134 121.223 -0.017 0.000 2.309 4 L HA 0.702 5.027 4.340 -0.025 0.000 0.261 4 L C -0.753 176.015 176.870 -0.171 0.000 1.021 4 L CA -0.944 53.831 54.840 -0.108 0.000 0.823 4 L CB 2.163 44.171 42.059 -0.085 0.000 1.366 4 L HN 0.694 nan 8.230 nan 0.000 0.423 5 N N 0.379 118.896 118.700 -0.305 0.000 2.258 5 N HA 0.407 5.132 4.740 -0.025 0.000 0.299 5 N C -1.527 173.962 175.510 -0.035 0.000 1.047 5 N CA -0.452 52.393 53.050 -0.341 0.000 0.814 5 N CB 2.283 40.020 38.487 -1.249 0.000 1.413 5 N HN 0.404 nan 8.380 nan 0.000 0.478 6 C N 1.603 121.023 119.300 0.201 0.000 2.391 6 C HA 0.661 5.106 4.460 -0.025 0.000 0.339 6 C C 0.503 175.821 174.990 0.546 0.000 1.205 6 C CA -0.652 58.608 59.018 0.404 0.000 1.937 6 C CB 0.324 28.296 27.740 0.386 0.000 2.341 6 C HN 0.694 nan 8.230 nan 0.000 0.516 7 I N 2.432 123.369 120.570 0.613 0.000 2.569 7 I HA 0.776 4.931 4.170 -0.025 0.000 0.290 7 I C -1.212 175.155 176.117 0.417 0.000 1.088 7 I CA -0.128 61.494 61.300 0.537 0.000 1.047 7 I CB 1.361 39.670 38.000 0.514 0.000 1.237 7 I HN 0.508 nan 8.210 nan 0.000 0.421 8 V N 6.392 126.415 119.914 0.182 0.000 3.178 8 V HA 0.908 5.013 4.120 -0.025 0.000 0.302 8 V C -1.340 174.754 176.094 0.000 0.000 1.262 8 V CA -0.170 62.123 62.300 -0.012 0.000 1.030 8 V CB 2.231 33.661 31.823 -0.656 0.000 1.074 8 V HN 0.878 nan 8.190 nan 0.000 0.438 9 A N 3.623 126.474 122.820 0.052 0.000 2.343 9 A HA 0.917 5.222 4.320 -0.025 0.000 0.316 9 A C -1.222 176.424 177.584 0.103 0.000 1.104 9 A CA -0.407 51.663 52.037 0.054 0.000 0.768 9 A CB 1.738 20.831 19.000 0.155 0.000 1.213 9 A HN 1.710 nan 8.150 nan 0.000 0.456 10 V N 2.821 122.694 119.914 -0.070 0.000 2.851 10 V HA 0.656 4.761 4.120 -0.025 0.000 0.307 10 V C 0.200 176.260 176.094 -0.057 0.000 1.129 10 V CA 0.116 62.435 62.300 0.031 0.000 0.932 10 V CB 2.239 34.010 31.823 -0.087 0.000 1.024 10 V HN 1.524 nan 8.190 nan 0.000 0.426 11 S N 4.395 120.161 115.700 0.111 0.000 2.634 11 S HA 0.268 4.723 4.470 -0.025 0.000 0.261 11 S C 0.837 175.509 174.600 0.120 0.000 1.271 11 S CA 0.116 58.385 58.200 0.114 0.000 0.985 11 S CB 0.962 64.406 63.200 0.408 0.000 0.968 11 S HN 0.835 nan 8.310 nan 0.000 0.568 12 Q N 1.078 120.942 119.800 0.106 0.000 2.170 12 Q HA -0.132 4.193 4.340 -0.025 0.000 0.203 12 Q C 1.208 177.279 176.000 0.119 0.000 0.976 12 Q CA 1.461 57.313 55.803 0.082 0.000 0.858 12 Q CB -0.388 28.379 28.738 0.048 0.000 0.907 12 Q HN 0.869 nan 8.270 nan 0.000 0.433 13 N N -0.143 118.658 118.700 0.168 0.000 2.362 13 N HA -0.033 4.692 4.740 -0.025 0.000 0.211 13 N C -0.014 175.695 175.510 0.333 0.000 1.170 13 N CA 0.273 53.453 53.050 0.217 0.000 0.828 13 N CB 0.362 38.987 38.487 0.229 0.000 1.034 13 N HN 0.112 nan 8.380 nan 0.000 0.475 14 M N -1.903 117.872 119.600 0.292 0.000 2.939 14 M HA -0.115 4.350 4.480 -0.025 0.000 0.202 14 M C 0.417 176.959 176.300 0.402 0.000 0.592 14 M CA 0.647 56.158 55.300 0.352 0.000 0.749 14 M CB -2.393 30.419 32.600 0.353 0.000 2.692 14 M HN 0.355 nan 8.290 nan 0.000 0.382 15 G N 1.083 110.038 108.800 0.258 0.000 2.415 15 G HA2 0.579 4.524 3.960 -0.025 0.000 0.269 15 G HA3 0.579 4.524 3.960 -0.025 0.000 0.269 15 G C 1.001 175.957 174.900 0.092 0.000 1.209 15 G CA -0.094 44.966 45.100 -0.068 0.000 0.835 15 G HN 0.700 nan 8.290 nan 0.000 0.534 16 I N -0.374 120.155 120.570 -0.069 0.000 4.456 16 I HA 0.521 4.676 4.170 -0.025 0.000 0.329 16 I C 0.684 176.663 176.117 -0.229 0.000 1.313 16 I CA -0.251 61.041 61.300 -0.015 0.000 1.205 16 I CB 0.975 39.049 38.000 0.124 0.000 1.179 16 I HN 0.535 nan 8.210 nan 0.000 0.419 17 G N 1.406 110.039 108.800 -0.278 0.000 2.704 17 G HA2 0.588 4.533 3.960 -0.025 0.000 0.293 17 G HA3 0.588 4.533 3.960 -0.025 0.000 0.293 17 G C -1.955 172.784 174.900 -0.268 0.000 1.421 17 G CA -0.629 44.302 45.100 -0.282 0.000 0.870 17 G HN 0.093 nan 8.290 nan 0.000 0.492 18 K N 0.878 121.136 120.400 -0.237 0.000 2.588 18 K HA 0.320 4.625 4.320 -0.025 0.000 0.250 18 K C -0.309 176.214 176.600 -0.129 0.000 0.972 18 K CA -0.678 55.513 56.287 -0.161 0.000 0.821 18 K CB 0.820 33.233 32.500 -0.146 0.000 1.249 18 K HN 0.443 nan 8.250 nan 0.000 0.442 19 N N 2.465 121.116 118.700 -0.083 0.000 2.740 19 N HA -0.196 4.529 4.740 -0.025 0.000 0.248 19 N C 0.426 175.890 175.510 -0.076 0.000 1.062 19 N CA 1.690 54.701 53.050 -0.065 0.000 0.704 19 N CB -1.303 37.148 38.487 -0.060 0.000 0.968 19 N HN 1.107 nan 8.380 nan 0.000 0.547 20 G N -1.643 107.111 108.800 -0.077 0.000 2.148 20 G HA2 -0.317 3.628 3.960 -0.025 0.000 0.254 20 G HA3 -0.317 3.628 3.960 -0.025 0.000 0.254 20 G C -0.185 174.650 174.900 -0.107 0.000 0.981 20 G CA 0.764 45.822 45.100 -0.070 0.000 0.670 20 G HN 0.707 nan 8.290 nan 0.000 0.528 21 D N -1.313 118.993 120.400 -0.157 0.000 2.798 21 D HA 0.603 5.228 4.640 -0.025 0.000 0.308 21 D C 0.597 176.702 176.300 -0.325 0.000 1.187 21 D CA -0.729 53.141 54.000 -0.217 0.000 1.033 21 D CB 0.688 41.367 40.800 -0.202 0.000 1.445 21 D HN 0.111 nan 8.370 nan 0.000 0.550 22 L N 1.198 122.146 121.223 -0.458 0.000 2.436 22 L HA 0.276 4.601 4.340 -0.025 0.000 0.265 22 L C -1.378 174.990 176.870 -0.836 0.000 1.168 22 L CA -1.371 52.986 54.840 -0.805 0.000 0.815 22 L CB 0.650 42.074 42.059 -1.059 0.000 1.109 22 L HN 0.320 nan 8.230 nan 0.000 0.462 23 P HA -0.057 nan 4.420 nan 0.000 0.225 23 P C -0.864 176.097 177.300 -0.565 0.000 1.156 23 P CA 0.694 63.445 63.100 -0.582 0.000 0.787 23 P CB 0.136 31.651 31.700 -0.308 0.000 0.802 24 W N -1.598 119.311 121.300 -0.651 0.000 2.655 24 W HA 0.685 5.330 4.660 -0.026 0.000 0.358 24 W C -2.839 173.440 176.519 -0.401 0.000 1.100 24 W CA -3.199 53.595 57.345 -0.918 0.000 1.195 24 W CB -1.222 27.446 29.460 -1.319 0.000 1.403 24 W HN -0.361 nan 8.180 nan 0.000 0.589 25 P HA 0.105 nan 4.420 nan 0.000 0.270 25 P C -2.206 175.118 177.300 0.041 0.000 1.223 25 P CA -0.721 62.374 63.100 -0.009 0.000 0.785 25 P CB -0.146 31.584 31.700 0.052 0.000 0.923 26 P HA 0.086 nan 4.420 nan 0.000 0.267 26 P C -0.806 176.526 177.300 0.054 0.000 1.205 26 P CA 0.640 63.733 63.100 -0.012 0.000 0.765 26 P CB 0.300 31.946 31.700 -0.089 0.000 0.828 27 L N 3.727 125.005 121.223 0.092 0.000 2.295 27 L HA 0.386 4.711 4.340 -0.025 0.000 0.281 27 L C 1.731 178.685 176.870 0.140 0.000 1.018 27 L CA -0.707 54.190 54.840 0.094 0.000 0.841 27 L CB 1.502 43.565 42.059 0.006 0.000 1.218 27 L HN 0.239 nan 8.230 nan 0.000 0.424 28 R N 2.465 123.051 120.500 0.143 0.000 2.073 28 R HA -0.116 4.209 4.340 -0.025 0.000 0.234 28 R C 1.563 178.025 176.300 0.269 0.000 1.134 28 R CA 1.842 58.055 56.100 0.188 0.000 0.952 28 R CB -0.039 30.342 30.300 0.135 0.000 0.850 28 R HN 0.555 nan 8.270 nan 0.000 0.433 29 N N 0.608 119.455 118.700 0.245 0.000 2.354 29 N HA -0.110 4.615 4.740 -0.025 0.000 0.179 29 N C 1.368 177.089 175.510 0.352 0.000 1.021 29 N CA 0.737 53.954 53.050 0.279 0.000 0.887 29 N CB -0.165 38.483 38.487 0.268 0.000 0.974 29 N HN 0.301 nan 8.380 nan 0.000 0.437 30 E N 0.570 120.954 120.200 0.308 0.000 2.047 30 E HA -0.134 4.201 4.350 -0.025 0.000 0.191 30 E C 1.668 178.474 176.600 0.344 0.000 0.987 30 E CA 0.537 57.093 56.400 0.259 0.000 0.799 30 E CB -0.251 29.340 29.700 -0.181 0.000 0.752 30 E HN 0.285 nan 8.360 nan 0.000 0.449 31 F N 1.869 121.913 119.950 0.157 0.000 2.126 31 F HA -0.169 4.343 4.527 -0.024 0.000 0.299 31 F C 2.375 178.298 175.800 0.205 0.000 1.096 31 F CA 1.634 59.726 58.000 0.153 0.000 1.255 31 F CB -0.123 38.919 39.000 0.070 0.000 0.997 31 F HN -0.083 nan 8.300 nan 0.000 0.479 32 R N -1.299 119.258 120.500 0.095 0.000 2.120 32 R HA -0.217 4.108 4.340 -0.025 0.000 0.234 32 R C 2.200 178.471 176.300 -0.049 0.000 1.123 32 R CA 1.691 57.765 56.100 -0.043 0.000 0.975 32 R CB -0.951 29.406 30.300 0.096 0.000 0.866 32 R HN 0.507 nan 8.270 nan 0.000 0.446 33 Y N 0.583 120.858 120.300 -0.041 0.000 2.145 33 Y HA -0.299 4.235 4.550 -0.026 0.000 0.286 33 Y C 2.097 177.868 175.900 -0.215 0.000 1.145 33 Y CA 1.703 59.725 58.100 -0.130 0.000 1.148 33 Y CB -0.415 37.992 38.460 -0.089 0.000 0.981 33 Y HN 0.012 nan 8.280 nan 0.000 0.507 34 F N 1.177 120.979 119.950 -0.246 0.000 2.120 34 F HA -0.305 4.206 4.527 -0.026 0.000 0.300 34 F C 2.257 177.712 175.800 -0.576 0.000 1.095 34 F CA 2.107 59.857 58.000 -0.416 0.000 1.249 34 F CB -0.522 38.348 39.000 -0.216 0.000 0.995 34 F HN 0.127 nan 8.300 nan 0.000 0.480 35 Q N 0.424 119.883 119.800 -0.569 0.000 2.050 35 Q HA -0.230 4.095 4.340 -0.025 0.000 0.202 35 Q C 2.457 178.092 176.000 -0.608 0.000 0.980 35 Q CA 1.924 57.352 55.803 -0.624 0.000 0.840 35 Q CB -0.698 27.728 28.738 -0.521 0.000 0.898 35 Q HN 0.517 nan 8.270 nan 0.000 0.424 36 R N -0.113 120.081 120.500 -0.510 0.000 2.073 36 R HA -0.112 4.213 4.340 -0.025 0.000 0.234 36 R C 2.221 178.163 176.300 -0.597 0.000 1.134 36 R CA 1.458 57.295 56.100 -0.439 0.000 0.952 36 R CB 0.001 30.108 30.300 -0.323 0.000 0.850 36 R HN 0.132 nan 8.270 nan 0.000 0.433 37 M N 0.370 119.443 119.600 -0.878 0.000 2.132 37 M HA -0.090 4.376 4.480 -0.025 0.000 0.263 37 M C 2.388 177.846 176.300 -1.404 0.000 1.065 37 M CA 2.223 56.871 55.300 -1.086 0.000 1.122 37 M CB -1.163 30.582 32.600 -1.425 0.000 1.365 37 M HN 0.349 nan 8.290 nan 0.000 0.411 38 T N -3.228 110.358 114.554 -1.614 0.000 2.985 38 T HA -0.009 4.326 4.350 -0.025 0.000 0.266 38 T C 1.675 175.876 174.700 -0.832 0.000 1.076 38 T CA 1.520 62.598 62.100 -1.703 0.000 1.135 38 T CB -0.558 67.394 68.868 -1.526 0.000 0.890 38 T HN 0.272 nan 8.240 nan 0.000 0.480 39 T N 1.748 115.936 114.554 -0.610 0.000 3.009 39 T HA 0.095 4.430 4.350 -0.025 0.000 0.258 39 T C 0.855 175.425 174.700 -0.217 0.000 1.063 39 T CA 0.537 62.438 62.100 -0.331 0.000 1.139 39 T CB -0.314 68.391 68.868 -0.271 0.000 0.890 39 T HN 0.391 nan 8.240 nan 0.000 0.471 40 T N 3.035 117.445 114.554 -0.239 0.000 2.817 40 T HA 0.346 4.681 4.350 -0.025 0.000 0.295 40 T C -0.130 174.536 174.700 -0.056 0.000 0.958 40 T CA 0.032 62.051 62.100 -0.135 0.000 1.157 40 T CB 0.413 69.195 68.868 -0.143 0.000 0.898 40 T HN 0.152 nan 8.240 nan 0.000 0.536 41 S N 1.837 117.517 115.700 -0.032 0.000 2.677 41 S HA 0.380 4.835 4.470 -0.025 0.000 0.283 41 S C 0.894 175.490 174.600 -0.006 0.000 1.159 41 S CA -0.768 57.432 58.200 0.000 0.000 1.001 41 S CB 1.046 64.253 63.200 0.011 0.000 1.032 41 S HN 0.658 nan 8.310 nan 0.000 0.487 42 S N 3.047 118.748 115.700 0.001 0.000 2.631 42 S HA 0.178 4.633 4.470 -0.025 0.000 0.217 42 S C 0.279 174.879 174.600 0.000 0.000 0.958 42 S CA -0.240 57.958 58.200 -0.002 0.000 0.920 42 S CB -0.257 62.943 63.200 -0.001 0.000 0.776 42 S HN 0.525 nan 8.310 nan 0.000 0.517 43 V N 2.825 122.741 119.914 0.003 0.000 2.372 43 V HA 0.252 4.357 4.120 -0.025 0.000 0.261 43 V C 0.487 176.581 176.094 -0.001 0.000 1.055 43 V CA -0.618 61.683 62.300 0.002 0.000 0.930 43 V CB 0.288 32.114 31.823 0.005 0.000 1.031 43 V HN 0.520 nan 8.190 nan 0.000 0.479 44 E N 3.726 123.924 120.200 -0.003 0.000 2.452 44 E HA 0.303 4.638 4.350 -0.025 0.000 0.261 44 E C 1.330 177.928 176.600 -0.004 0.000 0.987 44 E CA 0.973 57.370 56.400 -0.004 0.000 0.926 44 E CB 0.405 30.103 29.700 -0.004 0.000 0.934 44 E HN 0.975 nan 8.360 nan 0.000 0.452 45 G N 3.678 112.475 108.800 -0.005 0.000 2.176 45 G HA2 -0.273 3.672 3.960 -0.025 0.000 0.253 45 G HA3 -0.273 3.672 3.960 -0.025 0.000 0.253 45 G C -0.065 174.832 174.900 -0.005 0.000 0.979 45 G CA 0.503 45.600 45.100 -0.005 0.000 0.641 45 G HN 0.506 nan 8.290 nan 0.000 0.530 46 K N -0.272 120.125 120.400 -0.005 0.000 2.350 46 K HA 0.721 5.026 4.320 -0.025 0.000 0.241 46 K C -0.216 176.381 176.600 -0.004 0.000 0.994 46 K CA -0.762 55.523 56.287 -0.004 0.000 0.839 46 K CB 1.773 34.272 32.500 -0.001 0.000 1.244 46 K HN 0.217 nan 8.250 nan 0.000 0.443 47 Q N 0.660 120.459 119.800 -0.002 0.000 2.433 47 Q HA 0.331 4.656 4.340 -0.025 0.000 0.279 47 Q C -0.964 175.048 176.000 0.020 0.000 1.105 47 Q CA -1.149 54.655 55.803 0.001 0.000 0.815 47 Q CB 1.898 30.632 28.738 -0.007 0.000 1.403 47 Q HN 0.439 nan 8.270 nan 0.000 0.435 48 N N 0.944 119.665 118.700 0.035 0.000 2.503 48 N HA 0.274 4.999 4.740 -0.025 0.000 0.267 48 N C -0.973 174.591 175.510 0.089 0.000 1.214 48 N CA -0.251 52.853 53.050 0.090 0.000 0.959 48 N CB 0.521 39.095 38.487 0.145 0.000 1.142 48 N HN 0.344 nan 8.380 nan 0.000 0.455 49 L N 1.426 122.721 121.223 0.120 0.000 2.307 49 L HA 0.490 4.815 4.340 -0.025 0.000 0.284 49 L C -0.723 176.247 176.870 0.167 0.000 1.023 49 L CA -0.869 54.039 54.840 0.114 0.000 0.810 49 L CB 1.346 43.441 42.059 0.059 0.000 1.231 49 L HN 0.349 nan 8.230 nan 0.000 0.423 50 V N 3.442 123.455 119.914 0.166 0.000 2.435 50 V HA 0.631 4.736 4.120 -0.025 0.000 0.290 50 V C -0.142 176.049 176.094 0.161 0.000 1.030 50 V CA -0.607 61.806 62.300 0.188 0.000 0.881 50 V CB 1.322 33.257 31.823 0.185 0.000 0.983 50 V HN 0.676 nan 8.190 nan 0.000 0.445 51 I N 6.600 127.256 120.570 0.142 0.000 2.378 51 I HA 0.662 4.817 4.170 -0.025 0.000 0.291 51 I C -0.013 176.151 176.117 0.078 0.000 0.992 51 I CA -0.479 60.874 61.300 0.089 0.000 1.154 51 I CB 1.758 39.788 38.000 0.049 0.000 1.315 51 I HN 0.874 nan 8.210 nan 0.000 0.448 52 M N 4.116 123.753 119.600 0.061 0.000 2.569 52 M HA 0.739 5.204 4.480 -0.025 0.000 0.279 52 M C -0.452 175.859 176.300 0.020 0.000 1.253 52 M CA -0.684 54.641 55.300 0.041 0.000 0.867 52 M CB 1.958 34.619 32.600 0.102 0.000 1.727 52 M HN 0.463 nan 8.290 nan 0.000 0.467 53 G N 0.897 109.699 108.800 0.003 0.000 2.599 53 G HA2 0.241 4.186 3.960 -0.025 0.000 0.264 53 G HA3 0.241 4.186 3.960 -0.025 0.000 0.264 53 G C 0.129 175.066 174.900 0.062 0.000 1.200 53 G CA -0.472 44.640 45.100 0.019 0.000 0.896 53 G HN 1.016 nan 8.290 nan 0.000 0.536 54 K N -0.194 120.252 120.400 0.076 0.000 2.057 54 K HA -0.064 4.242 4.320 -0.025 0.000 0.206 54 K C 2.321 179.076 176.600 0.258 0.000 1.050 54 K CA 1.288 57.659 56.287 0.140 0.000 0.935 54 K CB -0.139 32.459 32.500 0.164 0.000 0.715 54 K HN 0.457 nan 8.250 nan 0.000 0.439 55 K N -0.372 120.147 120.400 0.199 0.000 2.097 55 K HA -0.068 4.237 4.320 -0.025 0.000 0.205 55 K C 2.055 178.741 176.600 0.144 0.000 1.050 55 K CA 1.677 58.082 56.287 0.197 0.000 0.938 55 K CB -0.055 32.511 32.500 0.111 0.000 0.718 55 K HN 0.147 nan 8.250 nan 0.000 0.442 56 T N 0.908 115.518 114.554 0.093 0.000 2.746 56 T HA -0.187 4.148 4.350 -0.025 0.000 0.267 56 T C 1.208 175.936 174.700 0.047 0.000 1.039 56 T CA 1.000 63.128 62.100 0.046 0.000 1.142 56 T CB -0.255 68.627 68.868 0.023 0.000 0.866 56 T HN 0.460 nan 8.240 nan 0.000 0.444 57 W N 1.364 122.591 121.300 -0.122 0.000 2.317 57 W HA -0.192 4.453 4.660 -0.026 0.000 0.318 57 W C 1.441 177.795 176.519 -0.274 0.000 1.227 57 W CA 1.092 58.286 57.345 -0.252 0.000 1.269 57 W CB -0.746 28.459 29.460 -0.425 0.000 1.155 57 W HN 0.301 nan 8.180 nan 0.000 0.484 58 F N 1.684 121.664 119.950 0.049 0.000 2.604 58 F HA -0.174 4.338 4.527 -0.025 0.000 0.298 58 F C 2.811 178.526 175.800 -0.143 0.000 1.131 58 F CA 1.469 59.421 58.000 -0.080 0.000 1.457 58 F CB -0.488 38.549 39.000 0.062 0.000 1.095 58 F HN -0.112 nan 8.300 nan 0.000 0.574 59 S N 0.001 115.699 115.700 -0.003 0.000 2.522 59 S HA 0.043 4.498 4.470 -0.025 0.000 0.227 59 S C 0.609 175.121 174.600 -0.147 0.000 0.986 59 S CA -0.022 58.138 58.200 -0.067 0.000 0.929 59 S CB -0.800 62.360 63.200 -0.067 0.000 0.769 59 S HN 0.215 nan 8.310 nan 0.000 0.529 60 I N 3.160 123.590 120.570 -0.234 0.000 2.441 60 I HA 0.306 4.461 4.170 -0.025 0.000 0.287 60 I C -2.415 173.543 176.117 -0.266 0.000 1.049 60 I CA -2.643 58.493 61.300 -0.274 0.000 1.381 60 I CB 0.615 38.387 38.000 -0.381 0.000 1.409 60 I HN -0.003 nan 8.210 nan 0.000 0.523 61 P HA -0.022 nan 4.420 nan 0.000 0.265 61 P C 0.575 177.766 177.300 -0.182 0.000 1.193 61 P CA 0.075 63.076 63.100 -0.165 0.000 0.765 61 P CB 0.625 32.240 31.700 -0.143 0.000 0.823 62 E N 3.275 123.389 120.200 -0.142 0.000 2.114 62 E HA -0.287 4.048 4.350 -0.025 0.000 0.199 62 E C 1.571 178.102 176.600 -0.114 0.000 1.008 62 E CA 1.636 57.958 56.400 -0.130 0.000 0.810 62 E CB 0.012 29.677 29.700 -0.059 0.000 0.739 62 E HN 0.492 nan 8.360 nan 0.000 0.456 63 K N -0.341 120.007 120.400 -0.086 0.000 2.362 63 K HA -0.104 4.201 4.320 -0.025 0.000 0.200 63 K C 0.820 177.383 176.600 -0.061 0.000 1.046 63 K CA 1.585 57.836 56.287 -0.060 0.000 0.952 63 K CB -0.144 32.327 32.500 -0.047 0.000 0.753 63 K HN 0.128 nan 8.250 nan 0.000 0.466 64 N N 0.338 118.983 118.700 -0.093 0.000 2.203 64 N HA 0.083 4.808 4.740 -0.025 0.000 0.207 64 N C -0.610 174.831 175.510 -0.115 0.000 1.130 64 N CA -0.408 52.599 53.050 -0.071 0.000 0.861 64 N CB 0.524 38.977 38.487 -0.056 0.000 1.005 64 N HN 0.072 nan 8.380 nan 0.000 0.507 65 R N 1.843 122.224 120.500 -0.200 0.000 2.474 65 R HA 0.371 4.696 4.340 -0.025 0.000 0.295 65 R C -2.387 173.863 176.300 -0.083 0.000 0.980 65 R CA -1.626 54.291 56.100 -0.304 0.000 0.934 65 R CB 0.855 30.727 30.300 -0.714 0.000 1.101 65 R HN -0.004 nan 8.270 nan 0.000 0.469 66 P HA 0.050 nan 4.420 nan 0.000 0.272 66 P C -0.276 177.071 177.300 0.078 0.000 1.240 66 P CA -0.330 62.843 63.100 0.123 0.000 0.791 66 P CB 0.716 32.475 31.700 0.098 0.000 0.978 67 L N 1.389 122.682 121.223 0.117 0.000 2.534 67 L HA 0.019 4.344 4.340 -0.025 0.000 0.271 67 L C 1.529 178.465 176.870 0.111 0.000 1.178 67 L CA -0.091 54.815 54.840 0.110 0.000 0.907 67 L CB -0.419 41.728 42.059 0.148 0.000 1.164 67 L HN 0.442 nan 8.230 nan 0.000 0.482 68 K N 2.489 122.936 120.400 0.077 0.000 2.436 68 K HA 0.221 4.526 4.320 -0.025 0.000 0.275 68 K C 0.939 177.560 176.600 0.035 0.000 0.999 68 K CA 0.186 56.511 56.287 0.063 0.000 0.980 68 K CB 0.376 32.902 32.500 0.043 0.000 0.919 68 K HN 0.779 nan 8.250 nan 0.000 0.484 69 G N 1.769 110.591 108.800 0.036 0.000 2.162 69 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.260 69 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.260 69 G C -0.295 174.602 174.900 -0.005 0.000 0.976 69 G CA 0.524 45.624 45.100 0.001 0.000 0.655 69 G HN 0.688 nan 8.290 nan 0.000 0.533 70 R N -0.995 119.526 120.500 0.035 0.000 2.725 70 R HA 0.636 4.961 4.340 -0.025 0.000 0.277 70 R C -0.025 176.345 176.300 0.117 0.000 0.987 70 R CA -1.018 55.112 56.100 0.049 0.000 0.901 70 R CB 1.535 31.855 30.300 0.033 0.000 1.207 70 R HN 0.170 nan 8.270 nan 0.000 0.463 71 I N 2.086 122.713 120.570 0.095 0.000 2.471 71 I HA 0.080 4.235 4.170 -0.025 0.000 0.286 71 I C 0.014 176.322 176.117 0.318 0.000 1.079 71 I CA 0.237 61.626 61.300 0.150 0.000 1.398 71 I CB 0.443 38.507 38.000 0.107 0.000 1.403 71 I HN 0.357 nan 8.210 nan 0.000 0.530 72 N N 7.836 126.873 118.700 0.562 0.000 2.424 72 N HA 0.450 5.175 4.740 -0.025 0.000 0.271 72 N C -1.139 174.504 175.510 0.222 0.000 0.985 72 N CA -0.542 52.707 53.050 0.331 0.000 0.921 72 N CB 2.326 40.982 38.487 0.281 0.000 1.149 72 N HN 0.419 nan 8.380 nan 0.000 0.492 73 L N 3.265 124.582 121.223 0.157 0.000 2.356 73 L HA 0.517 4.842 4.340 -0.025 0.000 0.277 73 L C -1.136 175.735 176.870 0.002 0.000 0.996 73 L CA -0.711 54.190 54.840 0.102 0.000 0.822 73 L CB 1.549 43.681 42.059 0.122 0.000 1.256 73 L HN 0.136 nan 8.230 nan 0.000 0.413 74 V N 5.738 125.591 119.914 -0.101 0.000 2.483 74 V HA 0.408 4.513 4.120 -0.025 0.000 0.295 74 V C 0.079 176.128 176.094 -0.075 0.000 1.035 74 V CA -0.586 61.632 62.300 -0.136 0.000 0.896 74 V CB 1.780 33.393 31.823 -0.350 0.000 0.986 74 V HN 0.603 nan 8.190 nan 0.000 0.447 75 L N 3.855 125.055 121.223 -0.039 0.000 2.292 75 L HA 0.711 5.036 4.340 -0.025 0.000 0.284 75 L C 0.141 177.002 176.870 -0.015 0.000 1.065 75 L CA 0.205 55.033 54.840 -0.020 0.000 0.806 75 L CB 1.561 43.616 42.059 -0.007 0.000 1.175 75 L HN 0.740 nan 8.230 nan 0.000 0.431 76 S N 2.081 117.775 115.700 -0.010 0.000 2.535 76 S HA 0.397 4.852 4.470 -0.025 0.000 0.272 76 S C 0.159 174.764 174.600 0.007 0.000 1.149 76 S CA -0.800 57.402 58.200 0.005 0.000 0.888 76 S CB 1.610 64.813 63.200 0.004 0.000 1.110 76 S HN 0.706 nan 8.310 nan 0.000 0.463 77 R N 1.517 122.025 120.500 0.014 0.000 2.297 77 R HA 0.228 4.553 4.340 -0.025 0.000 0.197 77 R C 0.634 176.942 176.300 0.013 0.000 0.943 77 R CA 0.295 56.403 56.100 0.013 0.000 1.038 77 R CB 0.177 30.486 30.300 0.015 0.000 0.957 77 R HN 0.562 nan 8.270 nan 0.000 0.484 78 E N 0.333 120.542 120.200 0.015 0.000 2.391 78 E HA 0.155 4.490 4.350 -0.025 0.000 0.206 78 E C 0.568 177.176 176.600 0.014 0.000 0.851 78 E CA 0.071 56.480 56.400 0.015 0.000 1.059 78 E CB 0.451 30.163 29.700 0.020 0.000 1.065 78 E HN 0.154 nan 8.360 nan 0.000 0.512 79 L N 2.415 123.646 121.223 0.014 0.000 2.461 79 L HA 0.110 4.435 4.340 -0.025 0.000 0.272 79 L C 1.605 178.474 176.870 -0.002 0.000 1.197 79 L CA 0.272 55.116 54.840 0.008 0.000 0.836 79 L CB 0.553 42.612 42.059 -0.000 0.000 1.105 79 L HN 0.073 nan 8.230 nan 0.000 0.477 80 K N 1.297 121.695 120.400 -0.003 0.000 2.360 80 K HA 0.173 4.478 4.320 -0.025 0.000 0.196 80 K C 0.031 176.624 176.600 -0.013 0.000 1.049 80 K CA -0.123 56.161 56.287 -0.005 0.000 1.049 80 K CB 0.618 33.117 32.500 -0.001 0.000 0.881 80 K HN 0.737 nan 8.250 nan 0.000 0.542 81 E N 0.582 120.767 120.200 -0.025 0.000 2.429 81 E HA 0.418 4.753 4.350 -0.025 0.000 0.276 81 E C -3.014 173.536 176.600 -0.082 0.000 0.953 81 E CA -2.789 53.584 56.400 -0.045 0.000 0.787 81 E CB 1.469 31.145 29.700 -0.040 0.000 1.307 81 E HN -0.213 nan 8.360 nan 0.000 0.458 82 P HA 0.149 nan 4.420 nan 0.000 0.269 82 P C -2.389 174.762 177.300 -0.248 0.000 1.209 82 P CA -0.752 62.208 63.100 -0.233 0.000 0.776 82 P CB -0.400 31.130 31.700 -0.283 0.000 0.876 83 P HA 0.004 nan 4.420 nan 0.000 0.268 83 P C -0.331 176.862 177.300 -0.178 0.000 1.208 83 P CA -0.032 62.917 63.100 -0.251 0.000 0.777 83 P CB 0.222 31.580 31.700 -0.570 0.000 0.875 84 Q N 1.257 121.091 119.800 0.057 0.000 2.262 84 Q HA 0.269 4.594 4.340 -0.025 0.000 0.298 84 Q C 1.248 177.339 176.000 0.153 0.000 1.083 84 Q CA 1.800 57.649 55.803 0.076 0.000 0.962 84 Q CB -0.796 28.015 28.738 0.122 0.000 1.104 84 Q HN 0.820 nan 8.270 nan 0.000 0.376 85 G N 2.227 111.051 108.800 0.039 0.000 2.254 85 G HA2 -0.233 3.712 3.960 -0.025 0.000 0.225 85 G HA3 -0.233 3.712 3.960 -0.025 0.000 0.225 85 G C 0.221 175.059 174.900 -0.102 0.000 1.003 85 G CA -0.055 45.085 45.100 0.067 0.000 0.622 85 G HN 1.169 nan 8.290 nan 0.000 0.507 86 A N -0.347 122.247 122.820 -0.376 0.000 2.351 86 A HA 0.688 4.993 4.320 -0.025 0.000 0.257 86 A C 0.782 178.031 177.584 -0.559 0.000 1.087 86 A CA 0.992 52.595 52.037 -0.723 0.000 0.798 86 A CB 0.252 18.513 19.000 -1.232 0.000 1.033 86 A HN 0.579 nan 8.150 nan 0.000 0.488 87 H N -0.086 118.821 119.070 -0.271 0.000 2.465 87 H HA 0.304 4.845 4.556 -0.025 0.000 0.289 87 H C -0.713 174.070 175.328 -0.909 0.000 1.022 87 H CA 1.116 56.879 56.048 -0.475 0.000 1.340 87 H CB 0.244 29.835 29.762 -0.284 0.000 1.437 87 H HN 0.556 nan 8.280 nan 0.000 0.539 88 F N -0.266 119.671 119.950 -0.022 0.000 2.645 88 F HA 0.380 4.894 4.527 -0.023 0.000 0.310 88 F C -1.225 174.507 175.800 -0.113 0.000 1.102 88 F CA -1.243 56.729 58.000 -0.048 0.000 0.952 88 F CB 2.148 41.142 39.000 -0.009 0.000 1.326 88 F HN -0.209 nan 8.300 nan 0.000 0.456 89 L N 1.265 122.556 121.223 0.113 0.000 2.410 89 L HA 0.856 5.181 4.340 -0.025 0.000 0.270 89 L C -1.079 175.816 176.870 0.040 0.000 0.983 89 L CA 0.046 54.893 54.840 0.011 0.000 0.822 89 L CB 1.960 43.996 42.059 -0.038 0.000 1.285 89 L HN 0.532 nan 8.230 nan 0.000 0.409 90 S N 3.475 119.183 115.700 0.014 0.000 2.599 90 S HA 0.551 5.006 4.470 -0.025 0.000 0.287 90 S C 0.545 175.146 174.600 0.002 0.000 1.105 90 S CA -0.815 57.391 58.200 0.010 0.000 0.899 90 S CB 2.206 65.408 63.200 0.003 0.000 1.100 90 S HN 0.679 nan 8.310 nan 0.000 0.482 91 R N 0.763 121.266 120.500 0.006 0.000 2.275 91 R HA 0.151 4.476 4.340 -0.025 0.000 0.199 91 R C 0.352 176.658 176.300 0.009 0.000 0.989 91 R CA 0.477 56.581 56.100 0.007 0.000 1.016 91 R CB 0.112 30.417 30.300 0.009 0.000 0.918 91 R HN 0.734 nan 8.270 nan 0.000 0.473 92 S N -1.966 113.739 115.700 0.009 0.000 2.611 92 S HA 0.107 4.562 4.470 -0.025 0.000 0.268 92 S C 0.175 174.780 174.600 0.007 0.000 1.156 92 S CA -0.947 57.261 58.200 0.013 0.000 0.817 92 S CB 0.899 64.112 63.200 0.021 0.000 1.122 92 S HN -0.035 nan 8.310 nan 0.000 0.466 93 L N 1.440 122.669 121.223 0.010 0.000 2.012 93 L HA 0.049 4.374 4.340 -0.025 0.000 0.210 93 L C 2.008 178.871 176.870 -0.011 0.000 1.073 93 L CA 2.710 57.543 54.840 -0.012 0.000 0.748 93 L CB -1.048 41.001 42.059 -0.017 0.000 0.891 93 L HN 1.001 nan 8.230 nan 0.000 0.431 94 D N -1.032 119.391 120.400 0.039 0.000 2.149 94 D HA -0.210 4.415 4.640 -0.025 0.000 0.198 94 D C 1.701 178.016 176.300 0.025 0.000 0.990 94 D CA 1.303 55.342 54.000 0.065 0.000 0.839 94 D CB 0.006 40.861 40.800 0.093 0.000 0.948 94 D HN 0.406 nan 8.370 nan 0.000 0.460 95 D N -0.501 119.907 120.400 0.013 0.000 2.117 95 D HA -0.106 4.519 4.640 -0.025 0.000 0.197 95 D C 1.963 178.251 176.300 -0.020 0.000 0.987 95 D CA 1.389 55.389 54.000 -0.000 0.000 0.829 95 D CB -0.507 40.295 40.800 0.003 0.000 0.961 95 D HN 0.286 nan 8.370 nan 0.000 0.460 96 A N 0.427 123.232 122.820 -0.025 0.000 1.902 96 A HA -0.121 4.184 4.320 -0.025 0.000 0.217 96 A C 2.347 179.891 177.584 -0.067 0.000 1.181 96 A CA 0.956 52.965 52.037 -0.047 0.000 0.623 96 A CB -0.730 18.248 19.000 -0.036 0.000 0.818 96 A HN 0.230 nan 8.150 nan 0.000 0.443 97 L N -0.948 120.240 121.223 -0.057 0.000 2.093 97 L HA -0.168 4.157 4.340 -0.025 0.000 0.208 97 L C 2.500 179.344 176.870 -0.044 0.000 1.085 97 L CA 1.563 56.367 54.840 -0.059 0.000 0.755 97 L CB -0.476 41.545 42.059 -0.062 0.000 0.904 97 L HN 0.351 nan 8.230 nan 0.000 0.435 98 K N 0.187 120.570 120.400 -0.028 0.000 2.148 98 K HA -0.128 4.177 4.320 -0.025 0.000 0.204 98 K C 2.130 178.698 176.600 -0.054 0.000 1.050 98 K CA 0.954 57.225 56.287 -0.027 0.000 0.942 98 K CB -0.117 32.377 32.500 -0.011 0.000 0.724 98 K HN 0.238 nan 8.250 nan 0.000 0.446 99 L N 1.256 122.432 121.223 -0.079 0.000 2.079 99 L HA -0.200 4.125 4.340 -0.025 0.000 0.210 99 L C 2.602 179.371 176.870 -0.169 0.000 1.081 99 L CA 1.760 56.523 54.840 -0.128 0.000 0.752 99 L CB -0.789 41.166 42.059 -0.175 0.000 0.896 99 L HN 0.424 nan 8.230 nan 0.000 0.433 100 T N -3.729 110.732 114.554 -0.155 0.000 2.929 100 T HA -0.184 4.151 4.350 -0.025 0.000 0.271 100 T C 1.318 175.957 174.700 -0.101 0.000 1.085 100 T CA 1.112 63.121 62.100 -0.150 0.000 1.125 100 T CB -0.220 68.581 68.868 -0.111 0.000 0.874 100 T HN 0.457 nan 8.240 nan 0.000 0.494 101 E N 0.542 120.697 120.200 -0.075 0.000 2.474 101 E HA 0.100 4.435 4.350 -0.025 0.000 0.195 101 E C 0.302 176.876 176.600 -0.044 0.000 1.039 101 E CA -0.138 56.233 56.400 -0.049 0.000 0.881 101 E CB 0.221 29.902 29.700 -0.032 0.000 0.970 101 E HN 0.565 nan 8.360 nan 0.000 0.486 102 Q N 0.363 120.129 119.800 -0.057 0.000 2.317 102 Q HA 0.122 4.447 4.340 -0.025 0.000 0.229 102 Q C -1.675 174.304 176.000 -0.036 0.000 0.984 102 Q CA -2.083 53.695 55.803 -0.041 0.000 0.911 102 Q CB -0.038 28.675 28.738 -0.041 0.000 1.217 102 Q HN -0.156 nan 8.270 nan 0.000 0.501 103 P HA -0.247 nan 4.420 nan 0.000 0.218 103 P C 1.081 178.377 177.300 -0.006 0.000 1.154 103 P CA 1.743 64.838 63.100 -0.009 0.000 0.872 103 P CB 0.314 32.014 31.700 0.001 0.000 0.790 104 E N -0.604 119.596 120.200 -0.000 0.000 2.051 104 E HA -0.143 4.192 4.350 -0.025 0.000 0.192 104 E C 1.655 178.252 176.600 -0.005 0.000 0.991 104 E CA 1.007 57.421 56.400 0.023 0.000 0.799 104 E CB -0.424 29.324 29.700 0.080 0.000 0.748 104 E HN 0.174 nan 8.360 nan 0.000 0.449 105 L N -0.022 121.160 121.223 -0.068 0.000 2.585 105 L HA 0.214 4.539 4.340 -0.025 0.000 0.226 105 L C 2.277 179.106 176.870 -0.068 0.000 1.113 105 L CA 0.207 54.987 54.840 -0.100 0.000 0.876 105 L CB 0.021 41.944 42.059 -0.226 0.000 1.072 105 L HN 0.183 nan 8.230 nan 0.000 0.468 106 A N 1.069 123.860 122.820 -0.049 0.000 1.884 106 A HA -0.229 4.076 4.320 -0.025 0.000 0.219 106 A C 1.624 179.191 177.584 -0.027 0.000 1.197 106 A CA 2.018 54.033 52.037 -0.036 0.000 0.637 106 A CB -0.388 18.597 19.000 -0.024 0.000 0.827 106 A HN 0.484 nan 8.150 nan 0.000 0.450 107 N N -1.130 117.558 118.700 -0.020 0.000 2.273 107 N HA 0.123 4.848 4.740 -0.025 0.000 0.231 107 N C 0.253 175.755 175.510 -0.013 0.000 1.134 107 N CA 0.077 53.119 53.050 -0.014 0.000 0.856 107 N CB 0.859 39.340 38.487 -0.009 0.000 1.068 107 N HN 0.331 nan 8.380 nan 0.000 0.510 108 K N -0.096 120.292 120.400 -0.019 0.000 2.464 108 K HA 0.261 4.566 4.320 -0.025 0.000 0.206 108 K C 0.159 176.749 176.600 -0.016 0.000 1.186 108 K CA 0.194 56.471 56.287 -0.015 0.000 0.990 108 K CB 1.446 33.939 32.500 -0.012 0.000 1.003 108 K HN -0.125 nan 8.250 nan 0.000 0.562 109 V N 2.353 122.253 119.914 -0.023 0.000 2.417 109 V HA 0.160 4.265 4.120 -0.025 0.000 0.291 109 V C 0.501 176.591 176.094 -0.007 0.000 1.024 109 V CA -0.553 61.736 62.300 -0.017 0.000 0.861 109 V CB 1.944 33.744 31.823 -0.037 0.000 0.985 109 V HN 0.072 nan 8.190 nan 0.000 0.436 110 D N 3.750 124.155 120.400 0.008 0.000 2.525 110 D HA 0.251 4.876 4.640 -0.025 0.000 0.261 110 D C 0.688 176.997 176.300 0.015 0.000 1.379 110 D CA 0.439 54.448 54.000 0.014 0.000 1.074 110 D CB 0.238 41.053 40.800 0.025 0.000 0.939 110 D HN 0.429 nan 8.370 nan 0.000 0.272 111 M N 0.568 120.195 119.600 0.046 0.000 2.255 111 M HA 0.335 4.800 4.480 -0.025 0.000 0.336 111 M C -0.616 175.686 176.300 0.003 0.000 1.135 111 M CA -0.640 54.661 55.300 0.003 0.000 1.145 111 M CB 2.218 34.860 32.600 0.070 0.000 1.473 111 M HN -0.121 nan 8.290 nan 0.000 0.462 112 V N 1.635 121.469 119.914 -0.133 0.000 2.417 112 V HA 0.353 4.458 4.120 -0.025 0.000 0.291 112 V C -1.369 174.594 176.094 -0.218 0.000 1.024 112 V CA -0.516 61.736 62.300 -0.081 0.000 0.861 112 V CB 1.064 32.838 31.823 -0.081 0.000 0.985 112 V HN 0.773 nan 8.190 nan 0.000 0.436 113 W N 4.988 126.283 121.300 -0.008 0.000 2.600 113 W HA 0.657 5.308 4.660 -0.016 0.000 0.325 113 W C -0.659 175.893 176.519 0.055 0.000 1.034 113 W CA -0.649 56.701 57.345 0.009 0.000 1.226 113 W CB 1.589 31.011 29.460 -0.064 0.000 1.379 113 W HN 0.257 nan 8.180 nan 0.000 0.466 114 I N 4.997 125.746 120.570 0.297 0.000 2.315 114 I HA 0.104 4.259 4.170 -0.025 0.000 0.291 114 I C 0.775 177.097 176.117 0.343 0.000 1.006 114 I CA -0.951 60.491 61.300 0.236 0.000 1.265 114 I CB 0.726 38.844 38.000 0.196 0.000 1.387 114 I HN 0.468 nan 8.210 nan 0.000 0.475 115 V N 3.361 123.408 119.914 0.223 0.000 3.276 115 V HA 0.782 4.887 4.120 -0.025 0.000 0.319 115 V C 0.557 176.658 176.094 0.012 0.000 1.427 115 V CA 0.314 62.786 62.300 0.286 0.000 1.102 115 V CB -0.241 31.814 31.823 0.387 0.000 1.020 115 V HN 1.061 nan 8.190 nan 0.000 0.456 116 G N -0.642 107.863 108.800 -0.490 0.000 2.525 116 G HA2 0.336 4.281 3.960 -0.025 0.000 0.685 116 G HA3 0.336 4.281 3.960 -0.025 0.000 0.685 116 G C 0.088 174.790 174.900 -0.331 0.000 1.290 116 G CA -0.181 44.408 45.100 -0.852 0.000 0.915 116 G HN 1.195 nan 8.290 nan 0.000 0.548 117 G N -0.951 107.726 108.800 -0.205 0.000 2.714 117 G HA2 0.644 4.589 3.960 -0.025 0.000 0.197 117 G HA3 0.644 4.589 3.960 -0.025 0.000 0.197 117 G C 1.874 176.727 174.900 -0.079 0.000 1.449 117 G CA 1.348 46.374 45.100 -0.123 0.000 1.065 117 G HN 2.112 nan 8.290 nan 0.000 0.575 118 S N -0.507 115.277 115.700 0.139 0.000 2.359 118 S HA -0.153 4.302 4.470 -0.025 0.000 0.224 118 S C 2.313 176.998 174.600 0.142 0.000 1.035 118 S CA 2.144 60.487 58.200 0.238 0.000 1.018 118 S CB -0.689 62.632 63.200 0.202 0.000 0.876 118 S HN 0.300 nan 8.310 nan 0.000 0.448 119 S N 1.053 116.796 115.700 0.070 0.000 2.428 119 S HA 0.064 4.519 4.470 -0.025 0.000 0.230 119 S C 1.869 176.488 174.600 0.031 0.000 1.014 119 S CA 0.940 59.169 58.200 0.049 0.000 0.957 119 S CB -0.399 62.823 63.200 0.037 0.000 0.784 119 S HN 0.459 nan 8.310 nan 0.000 0.499 120 V N 0.335 120.237 119.914 -0.021 0.000 2.323 120 V HA -0.141 3.964 4.120 -0.025 0.000 0.244 120 V C 1.740 177.843 176.094 0.014 0.000 1.041 120 V CA 1.425 63.694 62.300 -0.053 0.000 1.025 120 V CB -0.927 30.807 31.823 -0.149 0.000 0.656 120 V HN 0.527 nan 8.190 nan 0.000 0.451 121 Y N 0.625 120.984 120.300 0.099 0.000 2.145 121 Y HA -0.269 4.264 4.550 -0.027 0.000 0.286 121 Y C 2.713 178.617 175.900 0.007 0.000 1.145 121 Y CA 1.932 60.090 58.100 0.098 0.000 1.148 121 Y CB -0.195 38.362 38.460 0.163 0.000 0.981 121 Y HN 0.130 nan 8.280 nan 0.000 0.507 122 K N 0.794 121.281 120.400 0.144 0.000 2.032 122 K HA -0.295 4.010 4.320 -0.025 0.000 0.209 122 K C 2.059 178.699 176.600 0.067 0.000 1.048 122 K CA 2.032 58.349 56.287 0.049 0.000 0.927 122 K CB -0.194 32.326 32.500 0.033 0.000 0.712 122 K HN 0.350 nan 8.250 nan 0.000 0.441 123 E N -0.185 120.061 120.200 0.076 0.000 2.031 123 E HA -0.200 4.135 4.350 -0.025 0.000 0.193 123 E C 1.823 178.492 176.600 0.116 0.000 0.994 123 E CA 1.248 57.697 56.400 0.083 0.000 0.800 123 E CB -0.202 29.538 29.700 0.067 0.000 0.752 123 E HN 0.416 nan 8.360 nan 0.000 0.447 124 A N 0.785 123.675 122.820 0.116 0.000 1.908 124 A HA -0.221 4.084 4.320 -0.025 0.000 0.218 124 A C 2.207 179.897 177.584 0.176 0.000 1.181 124 A CA 1.972 54.085 52.037 0.127 0.000 0.627 124 A CB -0.616 18.462 19.000 0.130 0.000 0.818 124 A HN 0.365 nan 8.150 nan 0.000 0.445 125 M N -0.374 119.324 119.600 0.164 0.000 2.460 125 M HA -0.069 4.396 4.480 -0.025 0.000 0.263 125 M C 0.895 177.325 176.300 0.217 0.000 1.071 125 M CA 0.802 56.219 55.300 0.195 0.000 1.096 125 M CB -0.180 32.459 32.600 0.066 0.000 1.408 125 M HN 0.337 nan 8.290 nan 0.000 0.463 126 N N -0.971 117.819 118.700 0.149 0.000 2.236 126 N HA 0.013 4.738 4.740 -0.025 0.000 0.196 126 N C -0.120 175.450 175.510 0.100 0.000 1.114 126 N CA 0.119 53.233 53.050 0.105 0.000 0.859 126 N CB -0.090 38.437 38.487 0.068 0.000 0.982 126 N HN 0.335 nan 8.380 nan 0.000 0.493 127 H N 2.094 121.193 119.070 0.048 0.000 2.928 127 H HA 0.111 4.660 4.556 -0.011 0.000 0.338 127 H C -2.106 173.232 175.328 0.016 0.000 1.047 127 H CA -0.705 55.362 56.048 0.031 0.000 1.435 127 H CB 0.523 30.306 29.762 0.036 0.000 1.428 127 H HN -0.005 nan 8.280 nan 0.000 0.590 128 P HA 0.187 nan 4.420 nan 0.000 0.268 128 P C 0.175 177.437 177.300 -0.063 0.000 1.205 128 P CA 1.015 64.002 63.100 -0.188 0.000 0.771 128 P CB 0.822 32.379 31.700 -0.240 0.000 0.858 129 G N 0.835 109.625 108.800 -0.017 0.000 2.500 129 G HA2 -0.156 3.789 3.960 -0.025 0.000 0.209 129 G HA3 -0.156 3.789 3.960 -0.025 0.000 0.209 129 G C -1.026 173.916 174.900 0.069 0.000 1.283 129 G CA -0.693 44.432 45.100 0.040 0.000 0.960 129 G HN 0.807 nan 8.290 nan 0.000 0.528 130 H N 0.037 119.123 119.070 0.027 0.000 2.722 130 H HA 0.571 5.105 4.556 -0.036 0.000 0.328 130 H C -0.861 174.500 175.328 0.054 0.000 1.067 130 H CA 0.625 56.688 56.048 0.027 0.000 1.447 130 H CB 1.190 30.965 29.762 0.023 0.000 1.469 130 H HN 0.840 nan 8.280 nan 0.000 0.544 131 L N 5.115 126.003 121.223 -0.558 0.000 2.482 131 L HA 0.376 4.701 4.340 -0.025 0.000 0.263 131 L C -1.540 175.137 176.870 -0.322 0.000 0.957 131 L CA -0.616 54.054 54.840 -0.282 0.000 0.836 131 L CB 1.921 43.999 42.059 0.032 0.000 1.324 131 L HN 0.599 nan 8.230 nan 0.000 0.406 132 K N 5.015 125.301 120.400 -0.190 0.000 2.207 132 K HA 0.712 5.017 4.320 -0.025 0.000 0.255 132 K C -1.476 175.123 176.600 -0.001 0.000 0.941 132 K CA -0.725 55.492 56.287 -0.117 0.000 0.825 132 K CB 2.039 34.439 32.500 -0.167 0.000 1.119 132 K HN 0.559 nan 8.250 nan 0.000 0.430 133 L N 3.533 124.732 121.223 -0.041 0.000 2.316 133 L HA 0.440 4.765 4.340 -0.025 0.000 0.280 133 L C -0.925 175.943 176.870 -0.004 0.000 1.006 133 L CA -0.742 54.123 54.840 0.041 0.000 0.836 133 L CB 0.484 42.496 42.059 -0.077 0.000 1.221 133 L HN 0.439 nan 8.230 nan 0.000 0.418 134 F N 3.628 123.681 119.950 0.172 0.000 2.350 134 F HA 0.374 4.886 4.527 -0.025 0.000 0.365 134 F C 0.308 176.231 175.800 0.206 0.000 1.122 134 F CA -0.815 57.325 58.000 0.234 0.000 1.139 134 F CB 1.372 40.570 39.000 0.329 0.000 1.220 134 F HN 0.148 nan 8.300 nan 0.000 0.499 135 V N 0.316 120.398 119.914 0.280 0.000 2.378 135 V HA 0.551 4.656 4.120 -0.025 0.000 0.288 135 V C -0.102 176.099 176.094 0.177 0.000 1.016 135 V CA -0.640 61.733 62.300 0.121 0.000 0.840 135 V CB 0.982 32.829 31.823 0.040 0.000 0.994 135 V HN 0.582 nan 8.190 nan 0.000 0.431 136 T N 5.818 120.451 114.554 0.132 0.000 2.728 136 T HA 0.410 4.745 4.350 -0.025 0.000 0.296 136 T C 0.186 174.843 174.700 -0.073 0.000 0.940 136 T CA -0.410 61.729 62.100 0.065 0.000 1.013 136 T CB 0.324 69.212 68.868 0.034 0.000 0.912 136 T HN 0.589 nan 8.240 nan 0.000 0.484 137 R N 3.583 124.051 120.500 -0.054 0.000 2.220 137 R HA 0.252 4.577 4.340 -0.025 0.000 0.340 137 R C -0.085 176.143 176.300 -0.119 0.000 1.076 137 R CA -0.576 55.480 56.100 -0.072 0.000 0.920 137 R CB 0.133 30.423 30.300 -0.016 0.000 1.062 137 R HN 0.534 nan 8.270 nan 0.000 0.469 138 I N 5.037 125.466 120.570 -0.235 0.000 2.379 138 I HA 0.083 4.238 4.170 -0.025 0.000 0.290 138 I C 1.181 177.234 176.117 -0.106 0.000 1.063 138 I CA -0.121 61.005 61.300 -0.290 0.000 1.351 138 I CB 0.538 38.094 38.000 -0.738 0.000 1.410 138 I HN 0.414 nan 8.210 nan 0.000 0.505 139 M N 6.826 126.399 119.600 -0.045 0.000 3.607 139 M HA 0.205 4.670 4.480 -0.025 0.000 0.206 139 M C -0.088 176.203 176.300 -0.016 0.000 1.314 139 M CA 0.293 55.578 55.300 -0.025 0.000 1.526 139 M CB -0.301 32.278 32.600 -0.034 0.000 1.101 139 M HN 0.534 nan 8.290 nan 0.000 0.539 140 Q N -0.924 118.876 119.800 0.000 0.000 2.534 140 Q HA 0.329 4.654 4.340 -0.025 0.000 0.290 140 Q C -1.535 174.425 176.000 -0.068 0.000 0.991 140 Q CA -1.042 54.713 55.803 -0.081 0.000 0.783 140 Q CB 2.252 30.877 28.738 -0.187 0.000 1.470 140 Q HN 0.088 nan 8.270 nan 0.000 0.406 141 D N 0.448 120.745 120.400 -0.171 0.000 2.255 141 D HA 0.530 5.155 4.640 -0.025 0.000 0.249 141 D C -1.373 174.756 176.300 -0.285 0.000 1.078 141 D CA 0.421 54.374 54.000 -0.080 0.000 0.896 141 D CB 0.594 41.369 40.800 -0.042 0.000 1.194 141 D HN 0.146 nan 8.370 nan 0.000 0.429 142 F N 0.645 120.676 119.950 0.135 0.000 2.569 142 F HA 0.193 4.705 4.527 -0.025 0.000 0.312 142 F C 0.192 176.056 175.800 0.106 0.000 1.109 142 F CA -1.207 56.878 58.000 0.142 0.000 0.919 142 F CB 1.664 40.813 39.000 0.248 0.000 1.211 142 F HN 0.074 nan 8.300 nan 0.000 0.446 143 E N 2.002 122.350 120.200 0.245 0.000 2.480 143 E HA 0.340 4.675 4.350 -0.025 0.000 0.258 143 E C -1.150 175.512 176.600 0.102 0.000 0.984 143 E CA 0.507 57.002 56.400 0.158 0.000 0.930 143 E CB 0.430 30.198 29.700 0.113 0.000 0.936 143 E HN 0.509 nan 8.360 nan 0.000 0.466 144 S N 3.369 119.099 115.700 0.050 0.000 2.564 144 S HA 0.320 4.775 4.470 -0.025 0.000 0.274 144 S C -0.907 173.609 174.600 -0.141 0.000 1.124 144 S CA -0.416 57.684 58.200 -0.166 0.000 0.869 144 S CB 1.300 64.228 63.200 -0.455 0.000 1.105 144 S HN 0.690 nan 8.310 nan 0.000 0.472 145 D N -0.767 119.518 120.400 -0.190 0.000 2.500 145 D HA 0.195 4.820 4.640 -0.025 0.000 0.217 145 D C -0.250 176.042 176.300 -0.012 0.000 1.159 145 D CA -0.022 53.981 54.000 0.006 0.000 0.828 145 D CB 0.343 41.161 40.800 0.031 0.000 1.039 145 D HN 0.352 nan 8.370 nan 0.000 0.512 146 T N -0.018 114.337 114.554 -0.332 0.000 2.952 146 T HA 0.569 4.904 4.350 -0.025 0.000 0.305 146 T C -1.227 173.230 174.700 -0.405 0.000 1.064 146 T CA -0.522 61.493 62.100 -0.141 0.000 1.008 146 T CB 1.349 70.176 68.868 -0.068 0.000 1.078 146 T HN -0.078 nan 8.240 nan 0.000 0.459 147 F N 1.232 121.264 119.950 0.136 0.000 2.588 147 F HA 0.683 5.195 4.527 -0.026 0.000 0.314 147 F C -0.536 175.404 175.800 0.233 0.000 1.069 147 F CA -1.404 56.698 58.000 0.169 0.000 0.931 147 F CB 1.424 40.495 39.000 0.119 0.000 1.260 147 F HN 0.525 nan 8.300 nan 0.000 0.465 148 F N 4.309 124.402 119.950 0.238 0.000 2.404 148 F HA 0.580 5.092 4.527 -0.025 0.000 0.345 148 F C -2.215 173.643 175.800 0.098 0.000 1.110 148 F CA -2.945 55.127 58.000 0.119 0.000 1.130 148 F CB 0.590 39.590 39.000 -0.000 0.000 1.129 148 F HN 0.184 nan 8.300 nan 0.000 0.500 149 P HA 0.003 nan 4.420 nan 0.000 0.268 149 P C -1.145 175.873 177.300 -0.471 0.000 1.208 149 P CA -0.177 62.683 63.100 -0.400 0.000 0.777 149 P CB 0.234 31.705 31.700 -0.382 0.000 0.875 150 E N 1.933 122.000 120.200 -0.223 0.000 2.414 150 E HA 0.071 4.407 4.350 -0.025 0.000 0.263 150 E C -0.496 175.983 176.600 -0.201 0.000 1.000 150 E CA -0.203 56.107 56.400 -0.150 0.000 0.914 150 E CB 0.062 29.719 29.700 -0.071 0.000 0.948 150 E HN 0.320 nan 8.360 nan 0.000 0.444 151 I N 3.021 123.489 120.570 -0.170 0.000 2.363 151 I HA -0.019 4.136 4.170 -0.025 0.000 0.292 151 I C 0.321 176.409 176.117 -0.048 0.000 1.075 151 I CA -0.365 60.813 61.300 -0.205 0.000 1.333 151 I CB 0.349 38.132 38.000 -0.362 0.000 1.415 151 I HN 0.582 nan 8.210 nan 0.000 0.502 152 D N 7.376 127.811 120.400 0.057 0.000 2.346 152 D HA 0.044 4.669 4.640 -0.025 0.000 0.267 152 D C 0.987 177.387 176.300 0.166 0.000 1.320 152 D CA 0.197 54.264 54.000 0.112 0.000 0.951 152 D CB 0.782 41.657 40.800 0.124 0.000 1.079 152 D HN 0.453 nan 8.370 nan 0.000 0.509 153 L N 2.913 124.202 121.223 0.110 0.000 2.456 153 L HA -0.051 4.274 4.340 -0.025 0.000 0.224 153 L C 2.113 179.039 176.870 0.093 0.000 1.148 153 L CA 0.467 55.383 54.840 0.128 0.000 0.825 153 L CB -0.057 42.064 42.059 0.105 0.000 0.937 153 L HN 0.373 nan 8.230 nan 0.000 0.450 154 E N 0.442 120.680 120.200 0.062 0.000 2.208 154 E HA -0.141 4.194 4.350 -0.025 0.000 0.193 154 E C 1.821 178.422 176.600 0.002 0.000 0.988 154 E CA 0.932 57.350 56.400 0.030 0.000 0.828 154 E CB 0.262 29.972 29.700 0.017 0.000 0.763 154 E HN 0.516 nan 8.360 nan 0.000 0.478 155 K N -0.909 119.487 120.400 -0.007 0.000 2.287 155 K HA 0.079 4.384 4.320 -0.025 0.000 0.199 155 K C 0.158 176.588 176.600 -0.283 0.000 1.061 155 K CA 0.195 56.384 56.287 -0.165 0.000 0.976 155 K CB 0.564 32.920 32.500 -0.240 0.000 0.898 155 K HN -0.012 nan 8.250 nan 0.000 0.492 156 Y N 1.479 121.806 120.300 0.044 0.000 2.360 156 Y HA 0.274 4.824 4.550 -0.001 0.000 0.337 156 Y C -0.115 175.876 175.900 0.151 0.000 1.039 156 Y CA -0.717 57.438 58.100 0.091 0.000 1.109 156 Y CB 1.572 40.078 38.460 0.077 0.000 1.201 156 Y HN -0.238 nan 8.280 nan 0.000 0.458 157 K N 3.476 124.055 120.400 0.297 0.000 2.244 157 K HA 0.452 4.757 4.320 -0.025 0.000 0.260 157 K C -1.521 175.168 176.600 0.149 0.000 0.951 157 K CA -0.997 55.404 56.287 0.190 0.000 0.826 157 K CB 1.115 33.674 32.500 0.098 0.000 1.108 157 K HN 0.636 nan 8.250 nan 0.000 0.433 158 L N 6.215 127.441 121.223 0.005 0.000 2.369 158 L HA 0.223 4.548 4.340 -0.025 0.000 0.279 158 L C -0.899 175.854 176.870 -0.194 0.000 1.108 158 L CA 0.177 54.793 54.840 -0.373 0.000 0.852 158 L CB 0.165 41.999 42.059 -0.375 0.000 1.169 158 L HN 0.605 nan 8.230 nan 0.000 0.452 159 L N 8.293 129.398 121.223 -0.197 0.000 2.380 159 L HA 0.254 4.579 4.340 -0.025 0.000 0.273 159 L C -0.879 175.961 176.870 -0.051 0.000 1.138 159 L CA -1.337 53.467 54.840 -0.060 0.000 0.832 159 L CB 0.431 42.496 42.059 0.010 0.000 1.124 159 L HN 0.583 nan 8.230 nan 0.000 0.454 160 P HA -0.110 nan 4.420 nan 0.000 0.221 160 P C -0.100 177.212 177.300 0.021 0.000 1.150 160 P CA 1.136 64.234 63.100 -0.003 0.000 0.800 160 P CB 0.333 32.038 31.700 0.007 0.000 0.787 161 E N -2.689 117.545 120.200 0.056 0.000 2.439 161 E HA 0.394 4.729 4.350 -0.025 0.000 0.279 161 E C -1.927 174.783 176.600 0.184 0.000 1.077 161 E CA -0.973 55.485 56.400 0.096 0.000 0.849 161 E CB 0.939 30.677 29.700 0.063 0.000 1.408 161 E HN -0.136 nan 8.360 nan 0.000 0.457 162 Y N 0.345 120.675 120.300 0.051 0.000 2.441 162 Y HA 0.393 4.927 4.550 -0.026 0.000 0.334 162 Y C -2.724 173.235 175.900 0.099 0.000 1.061 162 Y CA -1.888 56.259 58.100 0.078 0.000 1.032 162 Y CB 2.336 40.856 38.460 0.101 0.000 1.266 162 Y HN 0.429 nan 8.280 nan 0.000 0.441 163 P HA 0.236 nan 4.420 nan 0.000 0.264 163 P C 0.441 177.757 177.300 0.027 0.000 1.193 163 P CA 1.845 64.861 63.100 -0.140 0.000 0.763 163 P CB 0.633 32.193 31.700 -0.233 0.000 0.810 164 G N 1.309 110.149 108.800 0.066 0.000 2.179 164 G HA2 -0.193 3.752 3.960 -0.025 0.000 0.260 164 G HA3 -0.193 3.752 3.960 -0.025 0.000 0.260 164 G C -0.049 174.947 174.900 0.161 0.000 0.977 164 G CA -0.109 45.051 45.100 0.100 0.000 0.641 164 G HN 0.540 nan 8.290 nan 0.000 0.533 165 V N 2.094 122.136 119.914 0.214 0.000 2.384 165 V HA 0.556 4.661 4.120 -0.025 0.000 0.287 165 V C 0.926 177.124 176.094 0.174 0.000 1.020 165 V CA -0.895 61.541 62.300 0.226 0.000 0.850 165 V CB 1.649 33.688 31.823 0.361 0.000 0.987 165 V HN 0.335 nan 8.190 nan 0.000 0.436 166 L N 3.367 124.688 121.223 0.164 0.000 2.456 166 L HA 0.184 4.509 4.340 -0.025 0.000 0.272 166 L C 1.334 178.326 176.870 0.203 0.000 1.189 166 L CA 0.303 55.256 54.840 0.188 0.000 0.846 166 L CB 0.830 43.028 42.059 0.231 0.000 1.111 166 L HN 0.716 nan 8.230 nan 0.000 0.475 167 S N -0.590 115.179 115.700 0.115 0.000 2.483 167 S HA 0.039 4.494 4.470 -0.025 0.000 0.221 167 S C 0.252 174.868 174.600 0.026 0.000 1.030 167 S CA -0.162 58.083 58.200 0.076 0.000 0.925 167 S CB 0.107 63.338 63.200 0.052 0.000 0.795 167 S HN 0.637 nan 8.310 nan 0.000 0.511 168 D N 1.574 121.977 120.400 0.005 0.000 2.329 168 D HA 0.245 4.870 4.640 -0.025 0.000 0.246 168 D C -0.000 176.231 176.300 -0.114 0.000 1.111 168 D CA -0.233 53.740 54.000 -0.044 0.000 0.941 168 D CB 0.825 41.601 40.800 -0.040 0.000 1.169 168 D HN -0.106 nan 8.370 nan 0.000 0.441 169 V N 2.472 122.303 119.914 -0.139 0.000 2.599 169 V HA -0.054 4.051 4.120 -0.025 0.000 0.300 169 V C 0.671 176.581 176.094 -0.307 0.000 1.034 169 V CA 0.143 62.308 62.300 -0.225 0.000 1.115 169 V CB 0.412 32.134 31.823 -0.168 0.000 0.934 169 V HN 0.327 nan 8.190 nan 0.000 0.485 170 Q N 3.577 123.044 119.800 -0.556 0.000 2.215 170 Q HA 0.625 4.950 4.340 -0.025 0.000 0.256 170 Q C -0.388 175.208 176.000 -0.673 0.000 0.972 170 Q CA -0.469 54.905 55.803 -0.716 0.000 0.889 170 Q CB 2.385 30.310 28.738 -1.354 0.000 1.281 170 Q HN 0.833 nan 8.270 nan 0.000 0.456 171 E N 0.761 120.704 120.200 -0.429 0.000 2.291 171 E HA 0.336 4.671 4.350 -0.025 0.000 0.276 171 E C -1.483 175.081 176.600 -0.061 0.000 0.896 171 E CA -0.088 56.183 56.400 -0.215 0.000 0.774 171 E CB 1.460 31.084 29.700 -0.127 0.000 1.227 171 E HN 0.485 nan 8.360 nan 0.000 0.413 172 E N 3.064 123.306 120.200 0.069 0.000 2.308 172 E HA 0.261 4.596 4.350 -0.025 0.000 0.275 172 E C -1.002 175.658 176.600 0.102 0.000 0.890 172 E CA -0.876 55.592 56.400 0.113 0.000 0.754 172 E CB 1.879 31.700 29.700 0.201 0.000 1.207 172 E HN 0.484 nan 8.360 nan 0.000 0.426 173 K N 0.927 121.372 120.400 0.075 0.000 3.035 173 K HA -0.291 4.014 4.320 -0.025 0.000 0.262 173 K C 0.661 177.303 176.600 0.071 0.000 1.024 173 K CA 0.664 56.992 56.287 0.069 0.000 0.748 173 K CB -1.570 30.978 32.500 0.079 0.000 1.247 173 K HN 1.087 nan 8.250 nan 0.000 0.482 174 G N -0.216 108.616 108.800 0.054 0.000 2.162 174 G HA2 -0.310 3.635 3.960 -0.025 0.000 0.260 174 G HA3 -0.310 3.635 3.960 -0.025 0.000 0.260 174 G C 0.151 175.085 174.900 0.056 0.000 0.976 174 G CA 0.522 45.648 45.100 0.044 0.000 0.655 174 G HN 0.426 nan 8.290 nan 0.000 0.533 175 I N 0.705 121.324 120.570 0.081 0.000 2.339 175 I HA 0.359 4.514 4.170 -0.025 0.000 0.290 175 I C 0.415 176.580 176.117 0.079 0.000 0.994 175 I CA -0.729 60.633 61.300 0.104 0.000 1.191 175 I CB 1.508 39.597 38.000 0.148 0.000 1.343 175 I HN -0.067 nan 8.210 nan 0.000 0.458 176 K N 6.350 126.763 120.400 0.022 0.000 2.118 176 K HA 0.572 4.877 4.320 -0.025 0.000 0.267 176 K C -1.238 175.353 176.600 -0.014 0.000 0.991 176 K CA -0.444 55.802 56.287 -0.068 0.000 0.916 176 K CB 1.392 33.839 32.500 -0.088 0.000 1.041 176 K HN 0.507 nan 8.250 nan 0.000 0.455 177 Y N -1.248 118.918 120.300 -0.223 0.000 2.656 177 Y HA 0.485 5.019 4.550 -0.026 0.000 0.334 177 Y C -1.599 174.078 175.900 -0.373 0.000 1.179 177 Y CA -1.485 56.433 58.100 -0.303 0.000 1.050 177 Y CB 1.184 39.412 38.460 -0.386 0.000 1.308 177 Y HN 0.494 nan 8.280 nan 0.000 0.456 178 K N 1.077 121.368 120.400 -0.183 0.000 2.508 178 K HA 0.628 4.933 4.320 -0.025 0.000 0.260 178 K C -2.091 174.377 176.600 -0.219 0.000 0.949 178 K CA -0.763 55.346 56.287 -0.295 0.000 0.834 178 K CB 2.424 34.829 32.500 -0.159 0.000 1.365 178 K HN 0.630 nan 8.250 nan 0.000 0.437 179 F N 1.429 121.368 119.950 -0.017 0.000 2.411 179 F HA 0.309 4.821 4.527 -0.026 0.000 0.350 179 F C 0.318 176.123 175.800 0.008 0.000 1.114 179 F CA -0.451 57.529 58.000 -0.034 0.000 1.135 179 F CB 1.411 40.319 39.000 -0.154 0.000 1.120 179 F HN 0.395 nan 8.300 nan 0.000 0.495 180 E N 2.064 122.397 120.200 0.223 0.000 2.277 180 E HA 0.668 5.003 4.350 -0.025 0.000 0.266 180 E C -1.378 175.229 176.600 0.012 0.000 0.901 180 E CA -1.058 55.381 56.400 0.066 0.000 0.782 180 E CB 3.154 32.885 29.700 0.051 0.000 1.228 180 E HN 0.258 nan 8.360 nan 0.000 0.424 181 V N 2.541 122.331 119.914 -0.205 0.000 2.577 181 V HA 0.359 4.464 4.120 -0.025 0.000 0.303 181 V C -1.325 174.529 176.094 -0.399 0.000 1.042 181 V CA -0.858 61.201 62.300 -0.402 0.000 0.872 181 V CB 0.648 32.096 31.823 -0.625 0.000 0.998 181 V HN 0.574 nan 8.190 nan 0.000 0.423 182 Y N 2.035 122.196 120.300 -0.231 0.000 2.528 182 Y HA 0.731 5.264 4.550 -0.029 0.000 0.335 182 Y C 0.262 176.141 175.900 -0.035 0.000 1.093 182 Y CA -0.807 57.252 58.100 -0.069 0.000 1.134 182 Y CB 1.878 40.319 38.460 -0.032 0.000 1.253 182 Y HN 0.718 nan 8.280 nan 0.000 0.478 183 E N 2.215 122.576 120.200 0.267 0.000 2.331 183 E HA 0.468 4.803 4.350 -0.025 0.000 0.275 183 E C -1.855 174.813 176.600 0.112 0.000 0.895 183 E CA -1.033 55.463 56.400 0.160 0.000 0.753 183 E CB 1.900 31.660 29.700 0.100 0.000 1.216 183 E HN 0.686 nan 8.360 nan 0.000 0.434 184 K N 2.602 122.929 120.400 -0.121 0.000 2.340 184 K HA 0.514 4.819 4.320 -0.025 0.000 0.244 184 K C -0.513 176.006 176.600 -0.134 0.000 0.973 184 K CA -0.790 55.304 56.287 -0.321 0.000 0.828 184 K CB 1.662 33.658 32.500 -0.839 0.000 1.226 184 K HN 0.366 nan 8.250 nan 0.000 0.437 185 N N -0.030 118.630 118.700 -0.066 0.000 2.503 185 N HA 0.066 4.791 4.740 -0.025 0.000 0.210 185 N C -0.679 174.835 175.510 0.007 0.000 1.077 185 N CA 0.335 53.415 53.050 0.050 0.000 0.855 185 N CB 0.396 38.923 38.487 0.068 0.000 1.323 185 N HN 0.589 nan 8.380 nan 0.000 0.452 186 D N 0.000 120.372 120.400 -0.047 0.000 6.856 186 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 186 D CA 0.000 53.971 54.000 -0.047 0.000 0.868 186 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683