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 3nxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PERNRPLKGR 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 0.000 176.079 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 G N 1.498 110.278 108.800 -0.034 0.000 2.666 2 G HA2 0.568 4.519 3.960 -0.015 0.000 0.207 2 G HA3 0.568 4.519 3.960 -0.015 0.000 0.207 2 G C 0.455 175.305 174.900 -0.083 0.000 1.481 2 G CA 0.305 45.379 45.100 -0.043 0.000 1.071 2 G HN 1.291 nan 8.290 nan 0.000 0.572 3 S N -1.199 114.427 115.700 -0.123 0.000 2.584 3 S HA 0.390 4.851 4.470 -0.015 0.000 0.270 3 S C -0.322 174.128 174.600 -0.249 0.000 1.346 3 S CA -0.401 57.679 58.200 -0.200 0.000 1.018 3 S CB 1.239 64.298 63.200 -0.236 0.000 0.899 3 S HN 0.662 nan 8.310 nan 0.000 0.542 4 L N 2.058 123.136 121.223 -0.242 0.000 2.307 4 L HA 0.615 4.946 4.340 -0.015 0.000 0.284 4 L C -0.880 175.845 176.870 -0.242 0.000 1.023 4 L CA -0.189 54.529 54.840 -0.202 0.000 0.810 4 L CB 0.963 42.973 42.059 -0.081 0.000 1.231 4 L HN 0.837 nan 8.230 nan 0.000 0.423 5 N N 3.423 121.950 118.700 -0.289 0.000 2.277 5 N HA 0.467 5.198 4.740 -0.015 0.000 0.286 5 N C -1.640 173.898 175.510 0.046 0.000 1.140 5 N CA -0.465 52.427 53.050 -0.263 0.000 0.799 5 N CB 1.901 39.751 38.487 -1.062 0.000 1.596 5 N HN 0.484 nan 8.380 nan 0.000 0.473 6 C N 1.117 120.584 119.300 0.279 0.000 2.435 6 C HA 0.680 5.131 4.460 -0.015 0.000 0.333 6 C C 0.375 175.733 174.990 0.614 0.000 1.202 6 C CA -0.637 58.676 59.018 0.492 0.000 1.830 6 C CB 0.591 28.626 27.740 0.492 0.000 2.326 6 C HN 0.687 nan 8.230 nan 0.000 0.507 7 I N 2.249 123.222 120.570 0.672 0.000 2.533 7 I HA 0.807 4.968 4.170 -0.015 0.000 0.290 7 I C -1.215 175.166 176.117 0.440 0.000 1.056 7 I CA -0.181 61.462 61.300 0.571 0.000 1.057 7 I CB 1.395 39.695 38.000 0.500 0.000 1.240 7 I HN 0.503 nan 8.210 nan 0.000 0.423 8 V N 6.374 126.413 119.914 0.208 0.000 3.120 8 V HA 0.877 4.988 4.120 -0.015 0.000 0.303 8 V C -1.239 174.866 176.094 0.017 0.000 1.238 8 V CA -0.226 62.081 62.300 0.012 0.000 1.008 8 V CB 2.217 33.700 31.823 -0.566 0.000 1.064 8 V HN 0.873 nan 8.190 nan 0.000 0.434 9 A N 3.767 126.623 122.820 0.061 0.000 2.331 9 A HA 0.900 5.211 4.320 -0.015 0.000 0.320 9 A C -1.166 176.453 177.584 0.058 0.000 1.138 9 A CA -0.454 51.593 52.037 0.018 0.000 0.790 9 A CB 1.687 20.733 19.000 0.077 0.000 1.206 9 A HN 1.610 nan 8.150 nan 0.000 0.470 10 V N 3.049 122.893 119.914 -0.117 0.000 2.733 10 V HA 0.620 4.732 4.120 -0.015 0.000 0.306 10 V C 0.313 176.383 176.094 -0.039 0.000 1.084 10 V CA 0.106 62.416 62.300 0.017 0.000 0.905 10 V CB 2.130 33.892 31.823 -0.101 0.000 1.010 10 V HN 1.468 nan 8.190 nan 0.000 0.424 11 S N 4.541 120.344 115.700 0.171 0.000 2.626 11 S HA 0.213 4.674 4.470 -0.015 0.000 0.257 11 S C 0.859 175.545 174.600 0.143 0.000 1.288 11 S CA 0.123 58.431 58.200 0.180 0.000 0.980 11 S CB 0.726 64.218 63.200 0.487 0.000 0.975 11 S HN 0.828 nan 8.310 nan 0.000 0.577 12 Q N 1.018 120.895 119.800 0.127 0.000 2.226 12 Q HA -0.106 4.225 4.340 -0.015 0.000 0.204 12 Q C 1.030 177.105 176.000 0.126 0.000 0.975 12 Q CA 1.279 57.138 55.803 0.094 0.000 0.866 12 Q CB -0.362 28.410 28.738 0.056 0.000 0.915 12 Q HN 0.845 nan 8.270 nan 0.000 0.440 13 N N -0.264 118.545 118.700 0.182 0.000 2.322 13 N HA -0.015 4.717 4.740 -0.015 0.000 0.216 13 N C 0.031 175.751 175.510 0.351 0.000 1.144 13 N CA 0.205 53.389 53.050 0.224 0.000 0.830 13 N CB 0.434 39.067 38.487 0.244 0.000 1.034 13 N HN 0.094 nan 8.380 nan 0.000 0.484 14 M N -1.823 117.963 119.600 0.310 0.000 2.939 14 M HA -0.117 4.354 4.480 -0.015 0.000 0.202 14 M C 0.444 177.000 176.300 0.425 0.000 0.592 14 M CA 0.629 56.152 55.300 0.372 0.000 0.749 14 M CB -2.321 30.509 32.600 0.383 0.000 2.692 14 M HN 0.356 nan 8.290 nan 0.000 0.382 15 G N 1.207 110.182 108.800 0.291 0.000 2.432 15 G HA2 0.557 4.509 3.960 -0.015 0.000 0.257 15 G HA3 0.557 4.509 3.960 -0.015 0.000 0.257 15 G C 0.992 175.942 174.900 0.082 0.000 1.238 15 G CA -0.060 45.000 45.100 -0.066 0.000 0.838 15 G HN 0.734 nan 8.290 nan 0.000 0.547 16 I N -0.547 119.971 120.570 -0.087 0.000 4.439 16 I HA 0.546 4.707 4.170 -0.015 0.000 0.331 16 I C 0.552 176.545 176.117 -0.207 0.000 1.345 16 I CA -0.280 61.026 61.300 0.010 0.000 1.193 16 I CB 0.850 38.950 38.000 0.167 0.000 1.221 16 I HN 0.612 nan 8.210 nan 0.000 0.429 17 G N 1.461 110.076 108.800 -0.309 0.000 2.632 17 G HA2 0.506 4.457 3.960 -0.015 0.000 0.292 17 G HA3 0.506 4.457 3.960 -0.015 0.000 0.292 17 G C -2.077 172.643 174.900 -0.300 0.000 1.465 17 G CA -0.682 44.228 45.100 -0.317 0.000 0.824 17 G HN 0.106 nan 8.290 nan 0.000 0.509 18 K N 0.972 121.215 120.400 -0.262 0.000 2.615 18 K HA 0.296 4.607 4.320 -0.015 0.000 0.249 18 K C -0.079 176.433 176.600 -0.145 0.000 0.977 18 K CA -0.707 55.471 56.287 -0.180 0.000 0.833 18 K CB 0.691 33.090 32.500 -0.168 0.000 1.208 18 K HN 0.492 nan 8.250 nan 0.000 0.443 19 N N 2.808 121.449 118.700 -0.098 0.000 2.699 19 N HA -0.225 4.506 4.740 -0.015 0.000 0.256 19 N C 0.434 175.891 175.510 -0.088 0.000 0.993 19 N CA 1.766 54.771 53.050 -0.076 0.000 0.759 19 N CB -0.949 37.500 38.487 -0.064 0.000 0.906 19 N HN 1.121 nan 8.380 nan 0.000 0.541 20 G N -1.212 107.531 108.800 -0.094 0.000 2.148 20 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.254 20 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.254 20 G C -0.244 174.576 174.900 -0.134 0.000 0.981 20 G CA 0.650 45.696 45.100 -0.091 0.000 0.670 20 G HN 0.665 nan 8.290 nan 0.000 0.528 21 D N -0.958 119.330 120.400 -0.186 0.000 2.636 21 D HA 0.620 5.251 4.640 -0.015 0.000 0.275 21 D C 0.063 176.141 176.300 -0.370 0.000 1.130 21 D CA -0.626 53.226 54.000 -0.248 0.000 1.031 21 D CB 1.295 41.964 40.800 -0.219 0.000 1.451 21 D HN 0.470 nan 8.370 nan 0.000 0.505 22 L N -0.513 120.411 121.223 -0.499 0.000 2.289 22 L HA 0.561 4.892 4.340 -0.015 0.000 0.285 22 L C -2.022 174.184 176.870 -1.107 0.000 1.049 22 L CA -1.693 52.624 54.840 -0.872 0.000 0.804 22 L CB 0.159 41.629 42.059 -0.982 0.000 1.195 22 L HN 0.097 nan 8.230 nan 0.000 0.428 23 P HA -0.129 nan 4.420 nan 0.000 0.218 23 P C -0.690 176.212 177.300 -0.665 0.000 1.146 23 P CA 1.440 64.124 63.100 -0.694 0.000 0.820 23 P CB -0.145 31.278 31.700 -0.462 0.000 0.778 24 W N -2.406 118.484 121.300 -0.684 0.000 2.576 24 W HA 0.653 5.301 4.660 -0.019 0.000 0.360 24 W C -2.800 173.474 176.519 -0.409 0.000 1.109 24 W CA -3.415 53.371 57.345 -0.931 0.000 1.237 24 W CB -1.208 27.496 29.460 -1.261 0.000 1.369 24 W HN -0.358 nan 8.180 nan 0.000 0.609 25 P HA 0.105 nan 4.420 nan 0.000 0.269 25 P C -2.256 175.069 177.300 0.042 0.000 1.217 25 P CA -0.743 62.351 63.100 -0.009 0.000 0.783 25 P CB -0.157 31.573 31.700 0.050 0.000 0.898 26 P HA 0.100 nan 4.420 nan 0.000 0.265 26 P C -0.739 176.595 177.300 0.057 0.000 1.193 26 P CA 0.685 63.785 63.100 -0.001 0.000 0.765 26 P CB 0.206 31.872 31.700 -0.057 0.000 0.823 27 L N 4.513 125.785 121.223 0.083 0.000 2.337 27 L HA 0.346 4.677 4.340 -0.015 0.000 0.269 27 L C 1.553 178.499 176.870 0.127 0.000 1.018 27 L CA -0.766 54.117 54.840 0.072 0.000 0.876 27 L CB 1.203 43.222 42.059 -0.068 0.000 1.236 27 L HN 0.307 nan 8.230 nan 0.000 0.436 28 R N 1.023 121.607 120.500 0.140 0.000 2.073 28 R HA -0.100 4.232 4.340 -0.015 0.000 0.234 28 R C 1.141 177.587 176.300 0.244 0.000 1.134 28 R CA 1.188 57.398 56.100 0.183 0.000 0.952 28 R CB -0.373 30.007 30.300 0.134 0.000 0.850 28 R HN 0.586 nan 8.270 nan 0.000 0.433 29 N N 0.992 119.830 118.700 0.229 0.000 2.331 29 N HA -0.123 4.608 4.740 -0.015 0.000 0.180 29 N C 1.660 177.376 175.510 0.344 0.000 1.019 29 N CA 0.633 53.843 53.050 0.267 0.000 0.881 29 N CB -0.133 38.511 38.487 0.261 0.000 0.972 29 N HN 0.268 nan 8.380 nan 0.000 0.435 30 E N 0.553 120.935 120.200 0.303 0.000 2.051 30 E HA -0.138 4.203 4.350 -0.015 0.000 0.192 30 E C 1.631 178.448 176.600 0.363 0.000 0.991 30 E CA 0.618 57.173 56.400 0.258 0.000 0.799 30 E CB -0.261 29.320 29.700 -0.200 0.000 0.748 30 E HN 0.284 nan 8.360 nan 0.000 0.449 31 F N 1.698 121.744 119.950 0.161 0.000 2.186 31 F HA -0.088 4.432 4.527 -0.011 0.000 0.299 31 F C 2.344 178.270 175.800 0.210 0.000 1.090 31 F CA 1.293 59.395 58.000 0.169 0.000 1.307 31 F CB -0.088 38.964 39.000 0.086 0.000 1.019 31 F HN -0.081 nan 8.300 nan 0.000 0.489 32 R N -1.283 119.272 120.500 0.091 0.000 2.096 32 R HA -0.231 4.100 4.340 -0.015 0.000 0.235 32 R C 2.184 178.444 176.300 -0.067 0.000 1.127 32 R CA 1.818 57.891 56.100 -0.046 0.000 0.968 32 R CB -0.979 29.365 30.300 0.074 0.000 0.861 32 R HN 0.490 nan 8.270 nan 0.000 0.440 33 Y N 0.564 120.836 120.300 -0.047 0.000 2.145 33 Y HA -0.301 4.238 4.550 -0.018 0.000 0.286 33 Y C 2.090 177.868 175.900 -0.204 0.000 1.145 33 Y CA 1.722 59.746 58.100 -0.127 0.000 1.148 33 Y CB -0.368 38.050 38.460 -0.069 0.000 0.981 33 Y HN 0.027 nan 8.280 nan 0.000 0.507 34 F N 1.109 120.902 119.950 -0.261 0.000 2.095 34 F HA -0.273 4.242 4.527 -0.020 0.000 0.298 34 F C 2.252 177.694 175.800 -0.596 0.000 1.104 34 F CA 2.043 59.788 58.000 -0.424 0.000 1.232 34 F CB -0.542 38.345 39.000 -0.188 0.000 0.987 34 F HN 0.104 nan 8.300 nan 0.000 0.475 35 Q N 0.449 119.841 119.800 -0.679 0.000 2.079 35 Q HA -0.214 4.117 4.340 -0.015 0.000 0.200 35 Q C 2.453 178.065 176.000 -0.647 0.000 0.974 35 Q CA 1.800 57.168 55.803 -0.725 0.000 0.840 35 Q CB -0.640 27.754 28.738 -0.574 0.000 0.898 35 Q HN 0.524 nan 8.270 nan 0.000 0.430 36 R N -0.070 120.109 120.500 -0.535 0.000 2.073 36 R HA -0.094 4.238 4.340 -0.015 0.000 0.234 36 R C 2.182 178.128 176.300 -0.590 0.000 1.134 36 R CA 1.267 57.094 56.100 -0.454 0.000 0.952 36 R CB 0.019 30.126 30.300 -0.321 0.000 0.850 36 R HN 0.120 nan 8.270 nan 0.000 0.433 37 M N 0.579 119.659 119.600 -0.866 0.000 2.132 37 M HA -0.099 4.372 4.480 -0.015 0.000 0.263 37 M C 2.376 177.905 176.300 -1.284 0.000 1.065 37 M CA 2.209 56.898 55.300 -1.018 0.000 1.122 37 M CB -1.175 30.602 32.600 -1.372 0.000 1.365 37 M HN 0.345 nan 8.290 nan 0.000 0.411 38 T N -2.996 110.640 114.554 -1.530 0.000 2.904 38 T HA -0.045 4.296 4.350 -0.015 0.000 0.267 38 T C 1.742 175.972 174.700 -0.784 0.000 1.059 38 T CA 1.716 62.827 62.100 -1.649 0.000 1.137 38 T CB -0.702 67.263 68.868 -1.505 0.000 0.879 38 T HN 0.273 nan 8.240 nan 0.000 0.467 39 T N 1.783 115.984 114.554 -0.589 0.000 2.978 39 T HA 0.076 4.417 4.350 -0.015 0.000 0.262 39 T C 0.834 175.413 174.700 -0.201 0.000 1.063 39 T CA 0.711 62.623 62.100 -0.313 0.000 1.140 39 T CB -0.326 68.374 68.868 -0.279 0.000 0.886 39 T HN 0.417 nan 8.240 nan 0.000 0.470 40 T N 2.993 117.416 114.554 -0.218 0.000 2.752 40 T HA 0.344 4.685 4.350 -0.015 0.000 0.295 40 T C 0.034 174.714 174.700 -0.033 0.000 0.923 40 T CA -0.204 61.827 62.100 -0.115 0.000 1.112 40 T CB 0.789 69.581 68.868 -0.127 0.000 0.884 40 T HN 0.160 nan 8.240 nan 0.000 0.525 41 S N 2.104 117.796 115.700 -0.014 0.000 2.525 41 S HA 0.315 4.776 4.470 -0.015 0.000 0.290 41 S C 1.449 176.059 174.600 0.016 0.000 1.152 41 S CA -0.650 57.561 58.200 0.018 0.000 1.072 41 S CB 0.888 64.096 63.200 0.013 0.000 1.027 41 S HN 0.704 nan 8.310 nan 0.000 0.500 42 S N 3.073 118.791 115.700 0.029 0.000 2.522 42 S HA 0.164 4.625 4.470 -0.015 0.000 0.227 42 S C 0.286 174.893 174.600 0.013 0.000 0.986 42 S CA -0.097 58.117 58.200 0.023 0.000 0.929 42 S CB -0.253 62.969 63.200 0.036 0.000 0.769 42 S HN 0.509 nan 8.310 nan 0.000 0.529 43 V N 1.590 121.510 119.914 0.010 0.000 2.588 43 V HA 0.448 4.559 4.120 -0.015 0.000 0.304 43 V C -0.380 175.715 176.094 0.002 0.000 1.042 43 V CA -0.911 61.392 62.300 0.005 0.000 0.877 43 V CB 1.749 33.575 31.823 0.005 0.000 0.996 43 V HN 0.198 nan 8.190 nan 0.000 0.425 44 E N 2.425 122.625 120.200 -0.000 0.000 2.384 44 E HA 0.444 4.785 4.350 -0.015 0.000 0.266 44 E C 1.186 177.785 176.600 -0.002 0.000 1.012 44 E CA 1.550 57.949 56.400 -0.002 0.000 0.901 44 E CB 0.815 30.514 29.700 -0.002 0.000 0.967 44 E HN 1.054 nan 8.360 nan 0.000 0.435 45 G N 3.104 111.902 108.800 -0.003 0.000 2.162 45 G HA2 -0.311 3.641 3.960 -0.015 0.000 0.260 45 G HA3 -0.311 3.641 3.960 -0.015 0.000 0.260 45 G C -0.077 174.821 174.900 -0.003 0.000 0.976 45 G CA 0.634 45.732 45.100 -0.003 0.000 0.655 45 G HN 0.424 nan 8.290 nan 0.000 0.533 46 K N -0.436 119.963 120.400 -0.002 0.000 2.350 46 K HA 0.666 4.978 4.320 -0.015 0.000 0.241 46 K C -0.087 176.514 176.600 0.002 0.000 0.994 46 K CA -0.781 55.506 56.287 -0.000 0.000 0.839 46 K CB 1.680 34.181 32.500 0.001 0.000 1.244 46 K HN 0.229 nan 8.250 nan 0.000 0.443 47 Q N 0.766 120.570 119.800 0.007 0.000 2.399 47 Q HA 0.326 4.657 4.340 -0.015 0.000 0.276 47 Q C -0.824 175.195 176.000 0.032 0.000 1.098 47 Q CA -1.150 54.661 55.803 0.013 0.000 0.827 47 Q CB 1.727 30.472 28.738 0.012 0.000 1.386 47 Q HN 0.429 nan 8.270 nan 0.000 0.443 48 N N 1.012 119.742 118.700 0.051 0.000 2.503 48 N HA 0.249 4.980 4.740 -0.015 0.000 0.267 48 N C -0.939 174.637 175.510 0.110 0.000 1.214 48 N CA -0.258 52.855 53.050 0.107 0.000 0.959 48 N CB 0.528 39.131 38.487 0.194 0.000 1.142 48 N HN 0.342 nan 8.380 nan 0.000 0.455 49 L N 1.564 122.867 121.223 0.133 0.000 2.307 49 L HA 0.463 4.794 4.340 -0.015 0.000 0.284 49 L C -0.660 176.321 176.870 0.185 0.000 1.023 49 L CA -0.872 54.044 54.840 0.128 0.000 0.810 49 L CB 1.288 43.384 42.059 0.062 0.000 1.231 49 L HN 0.347 nan 8.230 nan 0.000 0.423 50 V N 3.535 123.560 119.914 0.185 0.000 2.427 50 V HA 0.635 4.746 4.120 -0.015 0.000 0.286 50 V C -0.114 176.090 176.094 0.184 0.000 1.034 50 V CA -0.562 61.864 62.300 0.210 0.000 0.893 50 V CB 1.272 33.213 31.823 0.198 0.000 0.982 50 V HN 0.690 nan 8.190 nan 0.000 0.452 51 I N 6.512 127.185 120.570 0.171 0.000 2.433 51 I HA 0.676 4.838 4.170 -0.015 0.000 0.292 51 I C -0.056 176.129 176.117 0.113 0.000 1.001 51 I CA -0.532 60.840 61.300 0.121 0.000 1.119 51 I CB 1.860 39.913 38.000 0.087 0.000 1.289 51 I HN 0.880 nan 8.210 nan 0.000 0.438 52 M N 4.156 123.811 119.600 0.093 0.000 2.520 52 M HA 0.699 5.170 4.480 -0.015 0.000 0.283 52 M C -0.509 175.824 176.300 0.055 0.000 1.237 52 M CA -0.664 54.681 55.300 0.075 0.000 0.885 52 M CB 1.905 34.589 32.600 0.139 0.000 1.727 52 M HN 0.492 nan 8.290 nan 0.000 0.468 53 G N 1.178 109.996 108.800 0.030 0.000 2.651 53 G HA2 0.208 4.159 3.960 -0.015 0.000 0.260 53 G HA3 0.208 4.159 3.960 -0.015 0.000 0.260 53 G C 0.200 175.167 174.900 0.111 0.000 1.216 53 G CA -0.359 44.770 45.100 0.049 0.000 0.913 53 G HN 1.039 nan 8.290 nan 0.000 0.535 54 K N -0.195 120.281 120.400 0.127 0.000 2.057 54 K HA -0.078 4.233 4.320 -0.015 0.000 0.207 54 K C 2.315 179.129 176.600 0.358 0.000 1.049 54 K CA 1.392 57.817 56.287 0.231 0.000 0.931 54 K CB -0.164 32.465 32.500 0.215 0.000 0.714 54 K HN 0.454 nan 8.250 nan 0.000 0.440 55 K N -0.258 120.280 120.400 0.230 0.000 2.097 55 K HA -0.081 4.230 4.320 -0.015 0.000 0.206 55 K C 2.082 178.779 176.600 0.163 0.000 1.049 55 K CA 1.715 58.127 56.287 0.208 0.000 0.933 55 K CB -0.086 32.478 32.500 0.108 0.000 0.717 55 K HN 0.191 nan 8.250 nan 0.000 0.442 56 T N 0.938 115.563 114.554 0.118 0.000 2.708 56 T HA -0.195 4.146 4.350 -0.015 0.000 0.266 56 T C 1.214 175.951 174.700 0.063 0.000 1.037 56 T CA 1.056 63.195 62.100 0.065 0.000 1.146 56 T CB -0.286 68.611 68.868 0.047 0.000 0.865 56 T HN 0.463 nan 8.240 nan 0.000 0.435 57 W N 1.313 122.566 121.300 -0.078 0.000 2.317 57 W HA -0.210 4.449 4.660 -0.000 0.000 0.318 57 W C 1.407 177.771 176.519 -0.260 0.000 1.227 57 W CA 1.161 58.377 57.345 -0.216 0.000 1.269 57 W CB -0.702 28.538 29.460 -0.366 0.000 1.155 57 W HN 0.298 nan 8.180 nan 0.000 0.484 58 F N 1.343 121.298 119.950 0.008 0.000 2.699 58 F HA -0.102 4.415 4.527 -0.017 0.000 0.298 58 F C 2.509 178.213 175.800 -0.159 0.000 1.154 58 F CA 1.317 59.254 58.000 -0.105 0.000 1.457 58 F CB -0.437 38.597 39.000 0.058 0.000 1.106 58 F HN -0.245 nan 8.300 nan 0.000 0.585 59 S N 0.055 115.742 115.700 -0.022 0.000 2.481 59 S HA 0.057 4.518 4.470 -0.015 0.000 0.231 59 S C 0.840 175.331 174.600 -0.182 0.000 0.996 59 S CA 0.326 58.472 58.200 -0.089 0.000 0.942 59 S CB -0.325 62.824 63.200 -0.085 0.000 0.768 59 S HN 0.135 nan 8.310 nan 0.000 0.520 60 I N 3.040 123.440 120.570 -0.284 0.000 2.441 60 I HA 0.205 4.366 4.170 -0.015 0.000 0.287 60 I C -2.476 173.460 176.117 -0.301 0.000 1.049 60 I CA -2.653 58.457 61.300 -0.317 0.000 1.381 60 I CB 0.545 38.282 38.000 -0.438 0.000 1.409 60 I HN -0.139 nan 8.210 nan 0.000 0.523 61 P HA -0.108 nan 4.420 nan 0.000 0.263 61 P C 0.559 177.743 177.300 -0.194 0.000 1.175 61 P CA 0.211 63.203 63.100 -0.181 0.000 0.761 61 P CB 0.477 32.082 31.700 -0.159 0.000 0.794 62 E N 4.570 124.684 120.200 -0.143 0.000 2.204 62 E HA -0.222 4.119 4.350 -0.015 0.000 0.195 62 E C 1.272 177.807 176.600 -0.108 0.000 0.990 62 E CA 0.512 56.835 56.400 -0.129 0.000 0.821 62 E CB 0.086 29.759 29.700 -0.045 0.000 0.750 62 E HN 0.394 nan 8.360 nan 0.000 0.477 63 R N 0.162 120.610 120.500 -0.087 0.000 0.865 63 R HA -0.061 4.270 4.340 -0.015 0.000 0.047 63 R C 1.103 177.346 176.300 -0.096 0.000 0.427 63 R CA 0.835 56.897 56.100 -0.065 0.000 2.156 63 R CB -0.714 29.556 30.300 -0.051 0.000 0.472 63 R HN 0.078 nan 8.270 nan 0.000 0.800 64 N N -0.495 118.161 118.700 -0.073 0.000 2.810 64 N HA -0.310 4.421 4.740 -0.015 0.000 0.231 64 N C -0.693 174.746 175.510 -0.119 0.000 0.910 64 N CA 2.273 55.278 53.050 -0.074 0.000 1.154 64 N CB -0.499 37.922 38.487 -0.110 0.000 1.052 64 N HN 0.613 nan 8.380 nan 0.000 0.619 65 R N -0.053 120.328 120.500 -0.198 0.000 2.534 65 R HA 0.515 4.846 4.340 -0.015 0.000 0.301 65 R C -3.052 173.186 176.300 -0.103 0.000 0.961 65 R CA -1.683 54.219 56.100 -0.330 0.000 0.871 65 R CB 1.827 31.622 30.300 -0.842 0.000 1.170 65 R HN -0.092 nan 8.270 nan 0.000 0.446 66 P HA 0.118 nan 4.420 nan 0.000 0.276 66 P C -0.245 177.091 177.300 0.059 0.000 1.252 66 P CA -0.581 62.583 63.100 0.107 0.000 0.802 66 P CB 0.873 32.643 31.700 0.117 0.000 1.035 67 L N 1.287 122.570 121.223 0.100 0.000 2.562 67 L HA 0.067 4.398 4.340 -0.015 0.000 0.271 67 L C 1.309 178.236 176.870 0.095 0.000 1.167 67 L CA 0.233 55.133 54.840 0.100 0.000 0.917 67 L CB -0.579 41.560 42.059 0.133 0.000 1.187 67 L HN 0.254 nan 8.230 nan 0.000 0.482 68 K N 2.526 122.964 120.400 0.063 0.000 2.355 68 K HA 0.204 4.515 4.320 -0.015 0.000 0.270 68 K C 1.112 177.730 176.600 0.030 0.000 1.003 68 K CA 0.521 56.843 56.287 0.058 0.000 0.957 68 K CB 0.689 33.212 32.500 0.037 0.000 0.939 68 K HN 0.870 nan 8.250 nan 0.000 0.482 69 G N 2.057 110.882 108.800 0.042 0.000 2.155 69 G HA2 -0.308 3.643 3.960 -0.015 0.000 0.257 69 G HA3 -0.308 3.643 3.960 -0.015 0.000 0.257 69 G C -0.156 174.750 174.900 0.011 0.000 0.983 69 G CA 0.327 45.434 45.100 0.011 0.000 0.676 69 G HN 0.579 nan 8.290 nan 0.000 0.528 70 R N -1.090 119.444 120.500 0.056 0.000 2.795 70 R HA 0.681 5.013 4.340 -0.015 0.000 0.275 70 R C 0.112 176.516 176.300 0.174 0.000 0.981 70 R CA -1.046 55.101 56.100 0.078 0.000 0.917 70 R CB 1.502 31.828 30.300 0.044 0.000 1.202 70 R HN 0.174 nan 8.270 nan 0.000 0.469 71 I N 1.721 122.395 120.570 0.173 0.000 2.496 71 I HA 0.106 4.267 4.170 -0.015 0.000 0.285 71 I C 0.015 176.370 176.117 0.395 0.000 1.080 71 I CA 0.147 61.624 61.300 0.294 0.000 1.404 71 I CB 0.570 38.688 38.000 0.197 0.000 1.403 71 I HN 0.363 nan 8.210 nan 0.000 0.539 72 N N 7.447 126.506 118.700 0.597 0.000 2.417 72 N HA 0.467 5.198 4.740 -0.015 0.000 0.274 72 N C -1.217 174.405 175.510 0.187 0.000 0.987 72 N CA -0.578 52.636 53.050 0.275 0.000 0.912 72 N CB 2.463 41.050 38.487 0.165 0.000 1.177 72 N HN 0.406 nan 8.380 nan 0.000 0.490 73 L N 3.189 124.503 121.223 0.153 0.000 2.333 73 L HA 0.535 4.866 4.340 -0.015 0.000 0.280 73 L C -1.156 175.719 176.870 0.009 0.000 1.004 73 L CA -0.706 54.200 54.840 0.110 0.000 0.820 73 L CB 1.493 43.633 42.059 0.135 0.000 1.247 73 L HN 0.147 nan 8.230 nan 0.000 0.416 74 V N 5.779 125.639 119.914 -0.090 0.000 2.483 74 V HA 0.414 4.525 4.120 -0.015 0.000 0.295 74 V C 0.016 176.078 176.094 -0.053 0.000 1.035 74 V CA -0.585 61.645 62.300 -0.117 0.000 0.896 74 V CB 1.772 33.385 31.823 -0.349 0.000 0.986 74 V HN 0.602 nan 8.190 nan 0.000 0.447 75 L N 3.882 125.096 121.223 -0.014 0.000 2.275 75 L HA 0.736 5.068 4.340 -0.015 0.000 0.288 75 L C 0.072 176.946 176.870 0.007 0.000 1.046 75 L CA 0.203 55.043 54.840 -0.001 0.000 0.805 75 L CB 1.547 43.610 42.059 0.007 0.000 1.193 75 L HN 0.759 nan 8.230 nan 0.000 0.426 76 S N 2.227 117.930 115.700 0.005 0.000 2.543 76 S HA 0.420 4.881 4.470 -0.015 0.000 0.274 76 S C 0.012 174.618 174.600 0.010 0.000 1.149 76 S CA -0.712 57.498 58.200 0.016 0.000 0.866 76 S CB 1.666 64.882 63.200 0.025 0.000 1.111 76 S HN 0.714 nan 8.310 nan 0.000 0.457 77 R N 1.416 121.924 120.500 0.013 0.000 2.265 77 R HA 0.240 4.571 4.340 -0.015 0.000 0.194 77 R C 1.331 177.636 176.300 0.009 0.000 0.931 77 R CA 0.331 56.436 56.100 0.008 0.000 1.032 77 R CB 0.201 30.505 30.300 0.007 0.000 0.980 77 R HN 0.666 nan 8.270 nan 0.000 0.497 78 E N 0.827 121.035 120.200 0.013 0.000 2.060 78 E HA 0.025 4.366 4.350 -0.015 0.000 0.189 78 E C 0.267 176.874 176.600 0.011 0.000 0.974 78 E CA 0.308 56.715 56.400 0.012 0.000 0.808 78 E CB 0.163 29.871 29.700 0.013 0.000 0.768 78 E HN 0.150 nan 8.360 nan 0.000 0.453 79 L N 1.871 123.105 121.223 0.018 0.000 2.483 79 L HA 0.003 4.334 4.340 -0.015 0.000 0.276 79 L C 1.254 178.124 176.870 0.001 0.000 1.213 79 L CA -0.015 54.834 54.840 0.014 0.000 0.843 79 L CB 0.289 42.358 42.059 0.017 0.000 1.107 79 L HN -0.020 nan 8.230 nan 0.000 0.487 80 K N 1.389 121.788 120.400 -0.002 0.000 2.360 80 K HA 0.156 4.467 4.320 -0.015 0.000 0.196 80 K C 0.006 176.597 176.600 -0.015 0.000 1.049 80 K CA 0.320 56.603 56.287 -0.006 0.000 1.049 80 K CB 0.541 33.039 32.500 -0.004 0.000 0.881 80 K HN 0.763 nan 8.250 nan 0.000 0.542 81 E N 0.213 120.398 120.200 -0.026 0.000 2.412 81 E HA 0.407 4.749 4.350 -0.015 0.000 0.279 81 E C -3.037 173.513 176.600 -0.084 0.000 0.984 81 E CA -2.418 53.954 56.400 -0.047 0.000 0.788 81 E CB 1.417 31.091 29.700 -0.042 0.000 1.277 81 E HN -0.315 nan 8.360 nan 0.000 0.455 82 P HA 0.111 nan 4.420 nan 0.000 0.265 82 P C -2.376 174.786 177.300 -0.230 0.000 1.187 82 P CA -0.560 62.403 63.100 -0.229 0.000 0.766 82 P CB -0.351 31.189 31.700 -0.268 0.000 0.820 83 P HA -0.019 nan 4.420 nan 0.000 0.269 83 P C -0.248 176.968 177.300 -0.139 0.000 1.217 83 P CA -0.106 62.866 63.100 -0.213 0.000 0.783 83 P CB 0.200 31.609 31.700 -0.485 0.000 0.898 84 Q N 0.916 120.750 119.800 0.057 0.000 2.320 84 Q HA 0.084 4.415 4.340 -0.015 0.000 0.311 84 Q C 1.107 177.202 176.000 0.159 0.000 1.083 84 Q CA 1.329 57.186 55.803 0.091 0.000 1.001 84 Q CB -0.843 27.977 28.738 0.136 0.000 1.074 84 Q HN 0.822 nan 8.270 nan 0.000 0.379 85 G N 2.110 110.954 108.800 0.073 0.000 2.253 85 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.251 85 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.251 85 G C 0.167 175.038 174.900 -0.047 0.000 0.998 85 G CA 0.087 45.253 45.100 0.110 0.000 0.621 85 G HN 1.023 nan 8.290 nan 0.000 0.524 86 A N -0.425 122.180 122.820 -0.358 0.000 2.271 86 A HA 0.733 5.044 4.320 -0.015 0.000 0.288 86 A C 1.019 178.264 177.584 -0.564 0.000 1.094 86 A CA 0.511 52.090 52.037 -0.764 0.000 0.828 86 A CB 0.356 18.623 19.000 -1.221 0.000 1.091 86 A HN 0.383 nan 8.150 nan 0.000 0.493 87 H N -0.547 118.369 119.070 -0.257 0.000 2.506 87 H HA 0.298 4.845 4.556 -0.015 0.000 0.289 87 H C -0.661 174.252 175.328 -0.691 0.000 1.009 87 H CA 0.647 56.460 56.048 -0.391 0.000 1.303 87 H CB 0.254 29.890 29.762 -0.209 0.000 1.453 87 H HN 0.540 nan 8.280 nan 0.000 0.526 88 F N 0.147 120.084 119.950 -0.022 0.000 2.613 88 F HA 0.437 4.955 4.527 -0.015 0.000 0.314 88 F C -0.789 174.942 175.800 -0.115 0.000 1.075 88 F CA -1.184 56.789 58.000 -0.044 0.000 0.945 88 F CB 2.485 41.482 39.000 -0.005 0.000 1.310 88 F HN -0.210 nan 8.300 nan 0.000 0.467 89 L N 1.266 122.551 121.223 0.105 0.000 2.438 89 L HA 0.802 5.133 4.340 -0.015 0.000 0.270 89 L C -1.135 175.764 176.870 0.047 0.000 0.972 89 L CA 0.053 54.903 54.840 0.016 0.000 0.831 89 L CB 1.925 43.962 42.059 -0.036 0.000 1.273 89 L HN 0.513 nan 8.230 nan 0.000 0.405 90 S N 3.512 119.225 115.700 0.023 0.000 2.599 90 S HA 0.568 5.029 4.470 -0.015 0.000 0.287 90 S C 0.552 175.154 174.600 0.004 0.000 1.105 90 S CA -0.791 57.418 58.200 0.016 0.000 0.899 90 S CB 2.264 65.469 63.200 0.008 0.000 1.100 90 S HN 0.695 nan 8.310 nan 0.000 0.482 91 R N 0.713 121.214 120.500 0.001 0.000 2.246 91 R HA 0.178 4.509 4.340 -0.015 0.000 0.199 91 R C 0.336 176.633 176.300 -0.004 0.000 0.984 91 R CA 0.418 56.517 56.100 -0.001 0.000 1.015 91 R CB 0.187 30.487 30.300 -0.000 0.000 0.930 91 R HN 0.702 nan 8.270 nan 0.000 0.475 92 S N -1.487 114.207 115.700 -0.010 0.000 2.596 92 S HA 0.157 4.618 4.470 -0.015 0.000 0.270 92 S C 0.236 174.822 174.600 -0.023 0.000 1.155 92 S CA -0.926 57.263 58.200 -0.017 0.000 0.827 92 S CB 1.392 64.576 63.200 -0.025 0.000 1.130 92 S HN -0.020 nan 8.310 nan 0.000 0.467 93 L N 1.217 122.422 121.223 -0.031 0.000 2.042 93 L HA 0.009 4.341 4.340 -0.015 0.000 0.210 93 L C 1.741 178.575 176.870 -0.061 0.000 1.076 93 L CA 2.244 57.062 54.840 -0.036 0.000 0.749 93 L CB -1.033 41.003 42.059 -0.037 0.000 0.893 93 L HN 0.843 nan 8.230 nan 0.000 0.432 94 D N -0.268 120.078 120.400 -0.091 0.000 2.123 94 D HA -0.182 4.449 4.640 -0.015 0.000 0.196 94 D C 1.795 178.061 176.300 -0.057 0.000 0.992 94 D CA 1.447 55.385 54.000 -0.103 0.000 0.833 94 D CB -0.189 40.547 40.800 -0.106 0.000 0.954 94 D HN 0.418 nan 8.370 nan 0.000 0.455 95 D N 0.335 120.709 120.400 -0.042 0.000 2.117 95 D HA -0.089 4.542 4.640 -0.015 0.000 0.197 95 D C 2.022 178.302 176.300 -0.033 0.000 0.987 95 D CA 1.322 55.304 54.000 -0.030 0.000 0.829 95 D CB -0.379 40.410 40.800 -0.019 0.000 0.961 95 D HN 0.142 nan 8.370 nan 0.000 0.460 96 A N 0.640 123.441 122.820 -0.031 0.000 1.902 96 A HA -0.131 4.180 4.320 -0.015 0.000 0.217 96 A C 2.387 179.941 177.584 -0.050 0.000 1.181 96 A CA 0.983 52.997 52.037 -0.039 0.000 0.623 96 A CB -0.774 18.214 19.000 -0.019 0.000 0.818 96 A HN 0.212 nan 8.150 nan 0.000 0.443 97 L N -0.869 120.335 121.223 -0.032 0.000 2.056 97 L HA -0.176 4.156 4.340 -0.015 0.000 0.207 97 L C 2.637 179.490 176.870 -0.030 0.000 1.078 97 L CA 1.424 56.252 54.840 -0.021 0.000 0.749 97 L CB -0.509 41.556 42.059 0.011 0.000 0.901 97 L HN 0.318 nan 8.230 nan 0.000 0.433 98 K N 0.248 120.630 120.400 -0.030 0.000 2.063 98 K HA -0.208 4.103 4.320 -0.015 0.000 0.208 98 K C 2.085 178.657 176.600 -0.048 0.000 1.048 98 K CA 1.252 57.521 56.287 -0.030 0.000 0.928 98 K CB -0.362 32.122 32.500 -0.025 0.000 0.713 98 K HN 0.259 nan 8.250 nan 0.000 0.442 99 L N 1.863 123.045 121.223 -0.068 0.000 2.127 99 L HA -0.174 4.157 4.340 -0.015 0.000 0.211 99 L C 2.242 179.024 176.870 -0.146 0.000 1.089 99 L CA 2.280 57.056 54.840 -0.107 0.000 0.757 99 L CB -1.100 40.878 42.059 -0.135 0.000 0.899 99 L HN 0.354 nan 8.230 nan 0.000 0.434 100 T N -3.149 111.328 114.554 -0.129 0.000 2.881 100 T HA -0.140 4.201 4.350 -0.015 0.000 0.270 100 T C 1.447 176.094 174.700 -0.088 0.000 1.068 100 T CA 0.956 62.980 62.100 -0.127 0.000 1.131 100 T CB -0.273 68.540 68.868 -0.091 0.000 0.871 100 T HN 0.441 nan 8.240 nan 0.000 0.479 101 E N 0.830 120.992 120.200 -0.064 0.000 2.435 101 E HA 0.054 4.395 4.350 -0.015 0.000 0.195 101 E C 0.586 177.161 176.600 -0.041 0.000 1.029 101 E CA 0.169 56.543 56.400 -0.042 0.000 0.865 101 E CB -0.099 29.586 29.700 -0.026 0.000 0.833 101 E HN 0.557 nan 8.360 nan 0.000 0.510 102 Q N 1.473 121.241 119.800 -0.053 0.000 2.432 102 Q HA 0.021 4.352 4.340 -0.015 0.000 0.264 102 Q C -1.372 174.609 176.000 -0.033 0.000 1.035 102 Q CA -1.554 54.225 55.803 -0.039 0.000 0.908 102 Q CB -0.036 28.678 28.738 -0.039 0.000 1.280 102 Q HN -0.042 nan 8.270 nan 0.000 0.455 103 P HA -0.257 nan 4.420 nan 0.000 0.217 103 P C 0.939 178.237 177.300 -0.004 0.000 1.151 103 P CA 1.717 64.812 63.100 -0.008 0.000 0.849 103 P CB 0.338 32.038 31.700 0.001 0.000 0.787 104 E N -0.331 119.870 120.200 0.002 0.000 2.204 104 E HA -0.135 4.206 4.350 -0.015 0.000 0.195 104 E C 1.789 178.386 176.600 -0.006 0.000 0.990 104 E CA 1.275 57.691 56.400 0.026 0.000 0.821 104 E CB -0.612 29.134 29.700 0.076 0.000 0.750 104 E HN 0.253 nan 8.360 nan 0.000 0.477 105 L N -1.296 119.887 121.223 -0.066 0.000 2.902 105 L HA 0.413 4.744 4.340 -0.015 0.000 0.254 105 L C 2.106 178.933 176.870 -0.071 0.000 1.115 105 L CA 0.432 55.209 54.840 -0.105 0.000 0.947 105 L CB 0.011 41.930 42.059 -0.233 0.000 1.369 105 L HN 0.183 nan 8.230 nan 0.000 0.538 106 A N 0.999 123.786 122.820 -0.055 0.000 1.958 106 A HA -0.244 4.067 4.320 -0.015 0.000 0.221 106 A C 1.563 179.131 177.584 -0.028 0.000 1.178 106 A CA 2.437 54.450 52.037 -0.040 0.000 0.642 106 A CB -0.597 18.386 19.000 -0.029 0.000 0.816 106 A HN 0.555 nan 8.150 nan 0.000 0.453 107 N N -1.787 116.900 118.700 -0.021 0.000 2.236 107 N HA 0.143 4.874 4.740 -0.015 0.000 0.196 107 N C 1.155 176.657 175.510 -0.012 0.000 1.114 107 N CA 0.158 53.200 53.050 -0.014 0.000 0.859 107 N CB 0.408 38.890 38.487 -0.009 0.000 0.982 107 N HN 0.463 nan 8.380 nan 0.000 0.493 108 K N -0.293 120.097 120.400 -0.017 0.000 2.348 108 K HA 0.221 4.532 4.320 -0.015 0.000 0.194 108 K C -0.267 176.326 176.600 -0.012 0.000 1.052 108 K CA 0.272 56.552 56.287 -0.012 0.000 1.004 108 K CB 1.081 33.576 32.500 -0.008 0.000 0.873 108 K HN -0.083 nan 8.250 nan 0.000 0.523 109 V N 2.226 122.127 119.914 -0.022 0.000 2.370 109 V HA 0.028 4.139 4.120 -0.015 0.000 0.279 109 V C 0.268 176.356 176.094 -0.011 0.000 1.029 109 V CA -0.257 62.033 62.300 -0.017 0.000 0.870 109 V CB 1.391 33.190 31.823 -0.039 0.000 0.984 109 V HN 0.124 nan 8.190 nan 0.000 0.451 110 D N 4.029 124.431 120.400 0.004 0.000 2.373 110 D HA 0.194 4.825 4.640 -0.015 0.000 0.265 110 D C 0.771 177.064 176.300 -0.012 0.000 1.316 110 D CA 0.567 54.568 54.000 0.002 0.000 1.005 110 D CB 0.220 41.030 40.800 0.017 0.000 0.936 110 D HN 0.403 nan 8.370 nan 0.000 0.299 111 M N 0.477 120.082 119.600 0.008 0.000 2.288 111 M HA 0.313 4.784 4.480 -0.015 0.000 0.334 111 M C -0.663 175.595 176.300 -0.069 0.000 1.150 111 M CA -0.673 54.576 55.300 -0.085 0.000 1.118 111 M CB 2.157 34.699 32.600 -0.097 0.000 1.501 111 M HN -0.093 nan 8.290 nan 0.000 0.462 112 V N 1.605 121.401 119.914 -0.197 0.000 2.417 112 V HA 0.306 4.417 4.120 -0.015 0.000 0.291 112 V C -1.406 174.551 176.094 -0.227 0.000 1.024 112 V CA -0.459 61.784 62.300 -0.095 0.000 0.861 112 V CB 1.119 32.906 31.823 -0.061 0.000 0.985 112 V HN 0.772 nan 8.190 nan 0.000 0.436 113 W N 5.064 126.370 121.300 0.010 0.000 2.411 113 W HA 0.649 5.304 4.660 -0.008 0.000 0.317 113 W C -0.272 176.302 176.519 0.092 0.000 1.030 113 W CA -0.438 56.926 57.345 0.031 0.000 1.239 113 W CB 1.391 30.825 29.460 -0.043 0.000 1.304 113 W HN 0.369 nan 8.180 nan 0.000 0.437 114 I N 4.736 125.515 120.570 0.348 0.000 2.337 114 I HA 0.069 4.230 4.170 -0.015 0.000 0.291 114 I C 1.049 177.397 176.117 0.386 0.000 1.046 114 I CA -0.349 61.121 61.300 0.283 0.000 1.324 114 I CB 0.830 38.973 38.000 0.239 0.000 1.409 114 I HN 0.415 nan 8.210 nan 0.000 0.494 115 V N 2.826 122.901 119.914 0.268 0.000 3.319 115 V HA 0.720 4.831 4.120 -0.015 0.000 0.317 115 V C 0.462 176.605 176.094 0.082 0.000 1.411 115 V CA 0.220 62.722 62.300 0.337 0.000 1.112 115 V CB -0.381 31.706 31.823 0.439 0.000 1.031 115 V HN 0.994 nan 8.190 nan 0.000 0.448 116 G N -1.247 107.355 108.800 -0.330 0.000 2.362 116 G HA2 0.449 4.400 3.960 -0.015 0.000 0.656 116 G HA3 0.449 4.400 3.960 -0.015 0.000 0.656 116 G C -0.212 174.488 174.900 -0.333 0.000 1.376 116 G CA -0.164 44.574 45.100 -0.604 0.000 0.971 116 G HN 1.009 nan 8.290 nan 0.000 0.636 117 G N -0.936 107.724 108.800 -0.232 0.000 2.890 117 G HA2 0.731 4.682 3.960 -0.015 0.000 0.189 117 G HA3 0.731 4.682 3.960 -0.015 0.000 0.189 117 G C 1.745 176.592 174.900 -0.089 0.000 1.342 117 G CA 1.098 46.115 45.100 -0.138 0.000 1.026 117 G HN 2.086 nan 8.290 nan 0.000 0.579 118 S N -0.214 115.574 115.700 0.147 0.000 2.372 118 S HA -0.250 4.211 4.470 -0.015 0.000 0.227 118 S C 2.431 177.106 174.600 0.125 0.000 1.044 118 S CA 2.781 61.121 58.200 0.233 0.000 1.050 118 S CB -1.002 62.313 63.200 0.191 0.000 0.901 118 S HN 1.046 nan 8.310 nan 0.000 0.447 119 S N 1.307 117.044 115.700 0.062 0.000 2.406 119 S HA 0.025 4.486 4.470 -0.015 0.000 0.228 119 S C 1.850 176.466 174.600 0.027 0.000 1.020 119 S CA 0.868 59.092 58.200 0.041 0.000 0.965 119 S CB -0.894 62.325 63.200 0.031 0.000 0.798 119 S HN 0.428 nan 8.310 nan 0.000 0.488 120 V N 0.852 120.757 119.914 -0.015 0.000 2.323 120 V HA -0.132 3.979 4.120 -0.015 0.000 0.244 120 V C 2.239 178.354 176.094 0.036 0.000 1.041 120 V CA 1.678 63.958 62.300 -0.034 0.000 1.025 120 V CB -1.219 30.536 31.823 -0.113 0.000 0.656 120 V HN 0.507 nan 8.190 nan 0.000 0.451 121 Y N 0.581 120.922 120.300 0.068 0.000 2.165 121 Y HA -0.300 4.240 4.550 -0.016 0.000 0.286 121 Y C 2.706 178.571 175.900 -0.058 0.000 1.155 121 Y CA 1.993 60.111 58.100 0.029 0.000 1.164 121 Y CB -0.214 38.241 38.460 -0.007 0.000 0.978 121 Y HN 0.147 nan 8.280 nan 0.000 0.513 122 K N 0.727 121.181 120.400 0.090 0.000 2.057 122 K HA -0.263 4.048 4.320 -0.015 0.000 0.207 122 K C 2.060 178.694 176.600 0.057 0.000 1.049 122 K CA 1.818 58.116 56.287 0.017 0.000 0.931 122 K CB -0.160 32.345 32.500 0.008 0.000 0.714 122 K HN 0.355 nan 8.250 nan 0.000 0.440 123 E N -0.256 119.984 120.200 0.065 0.000 2.072 123 E HA -0.162 4.179 4.350 -0.015 0.000 0.191 123 E C 1.790 178.462 176.600 0.119 0.000 0.985 123 E CA 0.883 57.324 56.400 0.068 0.000 0.801 123 E CB -0.084 29.635 29.700 0.032 0.000 0.750 123 E HN 0.419 nan 8.360 nan 0.000 0.452 124 A N 0.902 123.809 122.820 0.144 0.000 1.883 124 A HA -0.195 4.116 4.320 -0.015 0.000 0.217 124 A C 2.150 179.872 177.584 0.231 0.000 1.186 124 A CA 1.687 53.852 52.037 0.213 0.000 0.624 124 A CB -0.516 18.614 19.000 0.216 0.000 0.822 124 A HN 0.300 nan 8.150 nan 0.000 0.444 125 M N -0.380 119.334 119.600 0.190 0.000 2.460 125 M HA -0.054 4.418 4.480 -0.015 0.000 0.263 125 M C 0.850 177.295 176.300 0.242 0.000 1.071 125 M CA 0.849 56.286 55.300 0.229 0.000 1.096 125 M CB -0.121 32.526 32.600 0.079 0.000 1.408 125 M HN 0.404 nan 8.290 nan 0.000 0.463 126 N N -1.057 117.747 118.700 0.174 0.000 2.187 126 N HA 0.021 4.752 4.740 -0.015 0.000 0.212 126 N C -0.209 175.394 175.510 0.155 0.000 1.152 126 N CA 0.050 53.181 53.050 0.135 0.000 0.872 126 N CB 0.459 39.002 38.487 0.093 0.000 1.025 126 N HN 0.455 nan 8.380 nan 0.000 0.514 127 H N 1.927 121.035 119.070 0.064 0.000 2.517 127 H HA 0.287 4.834 4.556 -0.015 0.000 0.317 127 H C -2.602 172.750 175.328 0.039 0.000 1.080 127 H CA -1.610 54.465 56.048 0.045 0.000 1.301 127 H CB 1.497 31.288 29.762 0.048 0.000 1.425 127 H HN -0.155 nan 8.280 nan 0.000 0.471 128 P HA 0.165 nan 4.420 nan 0.000 0.267 128 P C 0.024 177.120 177.300 -0.340 0.000 1.200 128 P CA 0.846 63.854 63.100 -0.153 0.000 0.772 128 P CB 0.790 32.464 31.700 -0.044 0.000 0.855 129 G N 0.614 109.300 108.800 -0.191 0.000 2.315 129 G HA2 0.019 3.970 3.960 -0.015 0.000 0.296 129 G HA3 0.019 3.970 3.960 -0.015 0.000 0.296 129 G C -1.694 173.188 174.900 -0.029 0.000 1.289 129 G CA -0.802 44.217 45.100 -0.135 0.000 0.996 129 G HN 0.662 nan 8.290 nan 0.000 0.487 130 H N -0.133 118.877 119.070 -0.101 0.000 2.652 130 H HA 0.787 5.335 4.556 -0.014 0.000 0.298 130 H C -0.633 174.675 175.328 -0.033 0.000 1.076 130 H CA -0.437 55.577 56.048 -0.058 0.000 1.360 130 H CB 1.029 30.767 29.762 -0.039 0.000 1.421 130 H HN 0.857 nan 8.280 nan 0.000 0.464 131 L N 4.611 125.906 121.223 0.119 0.000 2.445 131 L HA 0.475 4.806 4.340 -0.015 0.000 0.262 131 L C -1.447 175.499 176.870 0.126 0.000 0.974 131 L CA -0.556 54.318 54.840 0.057 0.000 0.822 131 L CB 1.812 43.967 42.059 0.159 0.000 1.339 131 L HN 0.611 nan 8.230 nan 0.000 0.409 132 K N 4.709 125.141 120.400 0.054 0.000 2.259 132 K HA 0.720 5.032 4.320 -0.015 0.000 0.249 132 K C -1.545 175.131 176.600 0.127 0.000 0.942 132 K CA -0.726 55.596 56.287 0.060 0.000 0.816 132 K CB 2.095 34.552 32.500 -0.071 0.000 1.155 132 K HN 0.530 nan 8.250 nan 0.000 0.428 133 L N 2.967 124.241 121.223 0.086 0.000 2.325 133 L HA 0.474 4.805 4.340 -0.015 0.000 0.281 133 L C -0.905 176.018 176.870 0.089 0.000 1.004 133 L CA -0.778 54.152 54.840 0.149 0.000 0.823 133 L CB 0.633 42.700 42.059 0.014 0.000 1.236 133 L HN 0.444 nan 8.230 nan 0.000 0.415 134 F N 3.131 123.206 119.950 0.208 0.000 2.313 134 F HA 0.407 4.926 4.527 -0.013 0.000 0.369 134 F C 0.074 176.009 175.800 0.224 0.000 1.109 134 F CA -0.599 57.555 58.000 0.255 0.000 1.132 134 F CB 1.422 40.642 39.000 0.366 0.000 1.291 134 F HN 0.060 nan 8.300 nan 0.000 0.496 135 V N 2.691 122.780 119.914 0.291 0.000 2.409 135 V HA 0.356 4.468 4.120 -0.015 0.000 0.291 135 V C -0.013 176.186 176.094 0.175 0.000 1.020 135 V CA -0.689 61.682 62.300 0.118 0.000 0.848 135 V CB 1.815 33.673 31.823 0.058 0.000 0.990 135 V HN 0.625 nan 8.190 nan 0.000 0.430 136 T N 5.930 120.555 114.554 0.119 0.000 2.733 136 T HA 0.347 4.688 4.350 -0.015 0.000 0.294 136 T C 0.196 174.840 174.700 -0.094 0.000 0.956 136 T CA -0.580 61.554 62.100 0.056 0.000 0.987 136 T CB 0.241 69.133 68.868 0.039 0.000 0.920 136 T HN 0.386 nan 8.240 nan 0.000 0.470 137 R N 3.627 124.080 120.500 -0.079 0.000 2.248 137 R HA 0.247 4.578 4.340 -0.015 0.000 0.337 137 R C -0.111 176.108 176.300 -0.135 0.000 1.106 137 R CA -0.545 55.500 56.100 -0.092 0.000 0.959 137 R CB 0.174 30.453 30.300 -0.034 0.000 1.075 137 R HN 0.534 nan 8.270 nan 0.000 0.480 138 I N 5.013 125.437 120.570 -0.244 0.000 2.363 138 I HA 0.073 4.234 4.170 -0.015 0.000 0.292 138 I C 1.339 177.408 176.117 -0.079 0.000 1.075 138 I CA 0.089 61.225 61.300 -0.273 0.000 1.333 138 I CB 0.412 37.998 38.000 -0.690 0.000 1.415 138 I HN 0.429 nan 8.210 nan 0.000 0.502 139 M N 6.158 125.743 119.600 -0.025 0.000 2.866 139 M HA 0.166 4.637 4.480 -0.015 0.000 0.231 139 M C 0.098 176.396 176.300 -0.004 0.000 1.302 139 M CA 0.257 55.550 55.300 -0.011 0.000 1.083 139 M CB -0.293 32.291 32.600 -0.026 0.000 1.499 139 M HN 0.562 nan 8.290 nan 0.000 0.451 140 Q N -0.538 119.274 119.800 0.019 0.000 2.484 140 Q HA 0.351 4.682 4.340 -0.015 0.000 0.285 140 Q C -1.208 174.751 176.000 -0.067 0.000 1.097 140 Q CA -1.099 54.655 55.803 -0.081 0.000 0.802 140 Q CB 2.196 30.798 28.738 -0.226 0.000 1.444 140 Q HN 0.077 nan 8.270 nan 0.000 0.429 141 D N 0.693 120.997 120.400 -0.160 0.000 2.304 141 D HA 0.400 5.031 4.640 -0.015 0.000 0.250 141 D C -1.159 174.960 176.300 -0.302 0.000 1.107 141 D CA 0.561 54.510 54.000 -0.086 0.000 0.885 141 D CB 0.475 41.244 40.800 -0.051 0.000 1.192 141 D HN 0.184 nan 8.370 nan 0.000 0.436 142 F N 0.329 120.370 119.950 0.151 0.000 2.569 142 F HA 0.147 4.667 4.527 -0.010 0.000 0.312 142 F C 0.601 176.467 175.800 0.109 0.000 1.109 142 F CA -1.016 57.071 58.000 0.145 0.000 0.919 142 F CB 1.566 40.709 39.000 0.238 0.000 1.211 142 F HN 0.144 nan 8.300 nan 0.000 0.446 143 E N 2.102 122.455 120.200 0.255 0.000 2.415 143 E HA 0.313 4.654 4.350 -0.015 0.000 0.263 143 E C -0.939 175.719 176.600 0.097 0.000 0.995 143 E CA 0.437 56.935 56.400 0.162 0.000 0.915 143 E CB 0.624 30.394 29.700 0.116 0.000 0.951 143 E HN 0.623 nan 8.360 nan 0.000 0.449 144 S N 2.595 118.333 115.700 0.064 0.000 2.627 144 S HA 0.207 4.668 4.470 -0.015 0.000 0.283 144 S C -0.770 173.760 174.600 -0.116 0.000 1.127 144 S CA -0.715 57.385 58.200 -0.166 0.000 0.863 144 S CB 1.431 64.346 63.200 -0.474 0.000 1.121 144 S HN 0.722 nan 8.310 nan 0.000 0.479 145 D N -0.693 119.581 120.400 -0.210 0.000 2.540 145 D HA 0.207 4.838 4.640 -0.015 0.000 0.229 145 D C -0.352 175.910 176.300 -0.063 0.000 1.250 145 D CA -0.034 53.952 54.000 -0.022 0.000 0.817 145 D CB 0.280 41.089 40.800 0.015 0.000 1.060 145 D HN 0.335 nan 8.370 nan 0.000 0.508 146 T N -0.059 114.253 114.554 -0.402 0.000 2.956 146 T HA 0.573 4.914 4.350 -0.015 0.000 0.312 146 T C -1.328 173.053 174.700 -0.532 0.000 1.151 146 T CA -0.506 61.477 62.100 -0.196 0.000 1.024 146 T CB 1.442 70.266 68.868 -0.074 0.000 1.140 146 T HN -0.077 nan 8.240 nan 0.000 0.473 147 F N 0.978 121.006 119.950 0.130 0.000 2.588 147 F HA 0.659 5.179 4.527 -0.012 0.000 0.314 147 F C -0.368 175.561 175.800 0.215 0.000 1.069 147 F CA -1.317 56.781 58.000 0.163 0.000 0.931 147 F CB 1.295 40.365 39.000 0.116 0.000 1.260 147 F HN 0.509 nan 8.300 nan 0.000 0.465 148 F N 4.229 124.309 119.950 0.216 0.000 2.484 148 F HA 0.434 4.953 4.527 -0.014 0.000 0.360 148 F C -2.016 173.849 175.800 0.108 0.000 1.101 148 F CA -2.402 55.662 58.000 0.105 0.000 1.251 148 F CB 0.377 39.371 39.000 -0.011 0.000 1.132 148 F HN 0.193 nan 8.300 nan 0.000 0.570 149 P HA 0.009 nan 4.420 nan 0.000 0.270 149 P C -1.034 176.110 177.300 -0.260 0.000 1.223 149 P CA -0.354 62.556 63.100 -0.316 0.000 0.785 149 P CB 0.353 31.838 31.700 -0.357 0.000 0.923 150 E N 1.022 121.159 120.200 -0.105 0.000 2.452 150 E HA 0.032 4.373 4.350 -0.015 0.000 0.261 150 E C -0.545 176.005 176.600 -0.082 0.000 0.987 150 E CA -0.043 56.328 56.400 -0.047 0.000 0.926 150 E CB 0.018 29.709 29.700 -0.016 0.000 0.934 150 E HN 0.286 nan 8.360 nan 0.000 0.452 151 I N 4.396 124.930 120.570 -0.061 0.000 2.297 151 I HA 0.039 4.200 4.170 -0.015 0.000 0.291 151 I C -0.004 176.127 176.117 0.024 0.000 1.033 151 I CA -0.490 60.742 61.300 -0.114 0.000 1.253 151 I CB 0.907 38.734 38.000 -0.290 0.000 1.396 151 I HN 0.483 nan 8.210 nan 0.000 0.476 152 D N 7.375 127.865 120.400 0.150 0.000 2.359 152 D HA 0.105 4.736 4.640 -0.015 0.000 0.250 152 D C 0.809 177.230 176.300 0.202 0.000 1.264 152 D CA 0.066 54.158 54.000 0.154 0.000 0.911 152 D CB 0.900 41.783 40.800 0.137 0.000 1.056 152 D HN 0.454 nan 8.370 nan 0.000 0.499 153 L N 2.857 124.166 121.223 0.143 0.000 2.552 153 L HA 0.017 4.348 4.340 -0.015 0.000 0.227 153 L C 1.771 178.711 176.870 0.116 0.000 1.146 153 L CA 0.298 55.237 54.840 0.164 0.000 0.858 153 L CB -0.093 42.052 42.059 0.142 0.000 0.969 153 L HN 0.354 nan 8.230 nan 0.000 0.451 154 E N 1.204 121.450 120.200 0.077 0.000 2.482 154 E HA -0.147 4.194 4.350 -0.015 0.000 0.196 154 E C 1.831 178.436 176.600 0.007 0.000 1.047 154 E CA 0.684 57.108 56.400 0.040 0.000 0.869 154 E CB 0.238 29.954 29.700 0.026 0.000 0.836 154 E HN 0.539 nan 8.360 nan 0.000 0.520 155 K N -1.890 118.504 120.400 -0.011 0.000 2.443 155 K HA 0.040 4.351 4.320 -0.015 0.000 0.200 155 K C -0.189 176.300 176.600 -0.185 0.000 1.278 155 K CA -0.159 56.047 56.287 -0.134 0.000 0.925 155 K CB -0.014 32.348 32.500 -0.230 0.000 1.225 155 K HN -0.038 nan 8.250 nan 0.000 0.514 156 Y N 3.417 123.762 120.300 0.075 0.000 2.504 156 Y HA 0.206 4.748 4.550 -0.014 0.000 0.351 156 Y C 0.212 176.233 175.900 0.200 0.000 0.988 156 Y CA -0.575 57.607 58.100 0.137 0.000 1.239 156 Y CB 1.027 39.553 38.460 0.111 0.000 1.128 156 Y HN -0.051 nan 8.280 nan 0.000 0.525 157 K N 3.746 124.299 120.400 0.254 0.000 2.350 157 K HA 0.122 4.433 4.320 -0.015 0.000 0.279 157 K C -0.806 175.879 176.600 0.142 0.000 1.027 157 K CA -0.647 55.741 56.287 0.168 0.000 0.969 157 K CB 0.661 33.207 32.500 0.076 0.000 0.954 157 K HN 0.589 nan 8.250 nan 0.000 0.474 158 L N 6.324 127.541 121.223 -0.010 0.000 2.315 158 L HA 0.210 4.541 4.340 -0.015 0.000 0.283 158 L C -0.621 176.127 176.870 -0.203 0.000 1.089 158 L CA 0.110 54.722 54.840 -0.379 0.000 0.833 158 L CB 0.290 42.149 42.059 -0.334 0.000 1.170 158 L HN 0.494 nan 8.230 nan 0.000 0.442 159 L N 7.716 128.809 121.223 -0.217 0.000 2.371 159 L HA 0.330 4.661 4.340 -0.015 0.000 0.272 159 L C -1.028 175.807 176.870 -0.057 0.000 1.124 159 L CA -1.450 53.342 54.840 -0.080 0.000 0.816 159 L CB 0.500 42.542 42.059 -0.028 0.000 1.129 159 L HN 0.564 nan 8.230 nan 0.000 0.448 160 P HA -0.023 nan 4.420 nan 0.000 0.241 160 P C -0.433 176.878 177.300 0.020 0.000 1.191 160 P CA 0.690 63.788 63.100 -0.003 0.000 0.771 160 P CB 0.311 32.014 31.700 0.004 0.000 0.929 161 E N -2.834 117.398 120.200 0.053 0.000 2.421 161 E HA 0.421 4.762 4.350 -0.015 0.000 0.278 161 E C -1.805 174.904 176.600 0.182 0.000 1.141 161 E CA -0.999 55.456 56.400 0.091 0.000 0.880 161 E CB 0.557 30.294 29.700 0.062 0.000 1.381 161 E HN -0.154 nan 8.360 nan 0.000 0.436 162 Y N 0.094 120.417 120.300 0.038 0.000 2.480 162 Y HA 0.397 4.937 4.550 -0.016 0.000 0.329 162 Y C -2.832 173.121 175.900 0.088 0.000 1.127 162 Y CA -1.767 56.372 58.100 0.065 0.000 1.037 162 Y CB 2.261 40.769 38.460 0.078 0.000 1.320 162 Y HN 0.443 nan 8.280 nan 0.000 0.446 163 P HA 0.268 nan 4.420 nan 0.000 0.268 163 P C 0.461 177.779 177.300 0.030 0.000 1.204 163 P CA 1.699 64.710 63.100 -0.149 0.000 0.768 163 P CB 0.732 32.286 31.700 -0.242 0.000 0.842 164 G N 1.195 110.035 108.800 0.066 0.000 2.179 164 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.260 164 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.260 164 G C -0.108 174.895 174.900 0.172 0.000 0.977 164 G CA -0.071 45.092 45.100 0.106 0.000 0.641 164 G HN 0.549 nan 8.290 nan 0.000 0.533 165 V N 2.084 122.126 119.914 0.213 0.000 2.407 165 V HA 0.529 4.641 4.120 -0.015 0.000 0.291 165 V C 0.835 177.016 176.094 0.146 0.000 1.018 165 V CA -0.897 61.524 62.300 0.202 0.000 0.842 165 V CB 1.615 33.641 31.823 0.338 0.000 0.996 165 V HN 0.339 nan 8.190 nan 0.000 0.426 166 L N 3.350 124.645 121.223 0.121 0.000 2.456 166 L HA 0.194 4.525 4.340 -0.015 0.000 0.272 166 L C 1.312 178.305 176.870 0.204 0.000 1.189 166 L CA 0.285 55.229 54.840 0.173 0.000 0.846 166 L CB 0.833 43.023 42.059 0.218 0.000 1.111 166 L HN 0.688 nan 8.230 nan 0.000 0.475 167 S N -0.684 115.085 115.700 0.114 0.000 2.503 167 S HA -0.003 4.458 4.470 -0.015 0.000 0.215 167 S C 0.248 174.863 174.600 0.025 0.000 1.003 167 S CA -0.288 57.959 58.200 0.077 0.000 0.910 167 S CB -0.125 63.105 63.200 0.051 0.000 0.790 167 S HN 0.826 nan 8.310 nan 0.000 0.514 168 D N 0.947 121.351 120.400 0.006 0.000 2.432 168 D HA 0.271 4.902 4.640 -0.015 0.000 0.258 168 D C 0.006 176.232 176.300 -0.123 0.000 1.146 168 D CA -0.632 53.340 54.000 -0.048 0.000 1.015 168 D CB 0.359 41.135 40.800 -0.040 0.000 1.107 168 D HN -0.133 nan 8.370 nan 0.000 0.529 169 V N 1.020 120.845 119.914 -0.148 0.000 2.637 169 V HA 0.086 4.198 4.120 -0.015 0.000 0.296 169 V C 0.479 176.380 176.094 -0.323 0.000 1.046 169 V CA -0.188 61.970 62.300 -0.236 0.000 1.066 169 V CB 0.681 32.399 31.823 -0.175 0.000 0.968 169 V HN 0.412 nan 8.190 nan 0.000 0.483 170 Q N 3.357 122.810 119.800 -0.578 0.000 2.248 170 Q HA 0.661 4.992 4.340 -0.015 0.000 0.263 170 Q C -0.542 175.037 176.000 -0.700 0.000 1.007 170 Q CA -0.568 54.793 55.803 -0.738 0.000 0.877 170 Q CB 2.664 30.534 28.738 -1.447 0.000 1.315 170 Q HN 0.846 nan 8.270 nan 0.000 0.454 171 E N 0.644 120.590 120.200 -0.422 0.000 2.321 171 E HA 0.359 4.701 4.350 -0.015 0.000 0.281 171 E C -1.511 175.075 176.600 -0.023 0.000 0.910 171 E CA -0.087 56.203 56.400 -0.184 0.000 0.770 171 E CB 1.532 31.165 29.700 -0.112 0.000 1.225 171 E HN 0.490 nan 8.360 nan 0.000 0.417 172 E N 2.983 123.253 120.200 0.117 0.000 2.331 172 E HA 0.262 4.603 4.350 -0.015 0.000 0.275 172 E C -0.884 175.783 176.600 0.113 0.000 0.895 172 E CA -1.002 55.478 56.400 0.134 0.000 0.753 172 E CB 1.608 31.433 29.700 0.209 0.000 1.216 172 E HN 0.386 nan 8.360 nan 0.000 0.434 173 K N 0.701 121.152 120.400 0.084 0.000 3.069 173 K HA -0.252 4.059 4.320 -0.015 0.000 0.267 173 K C 0.597 177.248 176.600 0.084 0.000 1.082 173 K CA 1.076 57.411 56.287 0.080 0.000 0.782 173 K CB -1.964 30.589 32.500 0.088 0.000 1.230 173 K HN 1.147 nan 8.250 nan 0.000 0.488 174 G N -0.296 108.544 108.800 0.066 0.000 2.162 174 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.260 174 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.260 174 G C 0.165 175.107 174.900 0.069 0.000 0.976 174 G CA 0.421 45.555 45.100 0.056 0.000 0.655 174 G HN 0.402 nan 8.290 nan 0.000 0.533 175 I N 1.041 121.669 120.570 0.098 0.000 2.354 175 I HA 0.323 4.484 4.170 -0.015 0.000 0.286 175 I C 0.459 176.637 176.117 0.101 0.000 1.007 175 I CA -0.681 60.695 61.300 0.126 0.000 1.167 175 I CB 1.352 39.458 38.000 0.178 0.000 1.320 175 I HN -0.065 nan 8.210 nan 0.000 0.458 176 K N 6.586 127.008 120.400 0.036 0.000 2.218 176 K HA 0.482 4.793 4.320 -0.015 0.000 0.276 176 K C -1.108 175.490 176.600 -0.003 0.000 1.022 176 K CA -0.310 55.945 56.287 -0.053 0.000 0.946 176 K CB 1.066 33.520 32.500 -0.078 0.000 1.000 176 K HN 0.513 nan 8.250 nan 0.000 0.468 177 Y N -0.955 119.210 120.300 -0.226 0.000 2.670 177 Y HA 0.531 5.072 4.550 -0.015 0.000 0.334 177 Y C -1.383 174.276 175.900 -0.401 0.000 1.185 177 Y CA -1.475 56.435 58.100 -0.316 0.000 1.053 177 Y CB 1.286 39.508 38.460 -0.397 0.000 1.298 177 Y HN 0.510 nan 8.280 nan 0.000 0.459 178 K N 0.829 121.081 120.400 -0.245 0.000 2.532 178 K HA 0.640 4.951 4.320 -0.015 0.000 0.265 178 K C -2.156 174.254 176.600 -0.317 0.000 0.948 178 K CA -0.776 55.285 56.287 -0.377 0.000 0.842 178 K CB 2.365 34.751 32.500 -0.191 0.000 1.392 178 K HN 0.620 nan 8.250 nan 0.000 0.436 179 F N 1.080 120.998 119.950 -0.053 0.000 2.404 179 F HA 0.389 4.905 4.527 -0.018 0.000 0.339 179 F C 0.181 175.966 175.800 -0.024 0.000 1.105 179 F CA -0.489 57.470 58.000 -0.067 0.000 1.087 179 F CB 1.747 40.635 39.000 -0.186 0.000 1.143 179 F HN 0.435 nan 8.300 nan 0.000 0.491 180 E N 1.465 121.785 120.200 0.199 0.000 2.369 180 E HA 0.694 5.035 4.350 -0.015 0.000 0.270 180 E C -1.535 175.037 176.600 -0.046 0.000 0.909 180 E CA -1.076 55.337 56.400 0.022 0.000 0.775 180 E CB 3.227 32.927 29.700 -0.001 0.000 1.270 180 E HN 0.255 nan 8.360 nan 0.000 0.445 181 V N 2.162 121.902 119.914 -0.290 0.000 2.577 181 V HA 0.376 4.487 4.120 -0.015 0.000 0.303 181 V C -1.396 174.403 176.094 -0.493 0.000 1.042 181 V CA -0.867 61.135 62.300 -0.497 0.000 0.872 181 V CB 0.781 32.141 31.823 -0.772 0.000 0.998 181 V HN 0.571 nan 8.190 nan 0.000 0.423 182 Y N 1.936 122.093 120.300 -0.238 0.000 2.487 182 Y HA 0.716 5.257 4.550 -0.016 0.000 0.337 182 Y C 0.223 176.122 175.900 -0.002 0.000 1.076 182 Y CA -0.793 57.276 58.100 -0.050 0.000 1.115 182 Y CB 1.927 40.395 38.460 0.013 0.000 1.235 182 Y HN 0.681 nan 8.280 nan 0.000 0.468 183 E N 2.477 122.826 120.200 0.249 0.000 2.290 183 E HA 0.407 4.748 4.350 -0.015 0.000 0.274 183 E C -1.683 175.027 176.600 0.184 0.000 0.889 183 E CA -0.977 55.553 56.400 0.216 0.000 0.760 183 E CB 1.407 31.185 29.700 0.130 0.000 1.206 183 E HN 0.669 nan 8.360 nan 0.000 0.419 184 K N 2.685 123.150 120.400 0.107 0.000 2.281 184 K HA 0.523 4.834 4.320 -0.015 0.000 0.242 184 K C -1.003 175.583 176.600 -0.023 0.000 0.971 184 K CA -0.900 55.300 56.287 -0.144 0.000 0.834 184 K CB 1.907 34.030 32.500 -0.629 0.000 1.181 184 K HN 0.379 nan 8.250 nan 0.000 0.435 185 N N 1.549 120.190 118.700 -0.098 0.000 2.599 185 N HA 0.117 4.848 4.740 -0.015 0.000 0.283 185 N C -2.141 173.306 175.510 -0.106 0.000 1.160 185 N CA -0.408 52.584 53.050 -0.096 0.000 0.869 185 N CB 1.097 39.459 38.487 -0.208 0.000 1.448 185 N HN 0.870 nan 8.380 nan 0.000 0.535 186 D N 0.000 120.342 120.400 -0.096 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 186 D CA 0.000 53.949 54.000 -0.086 0.000 0.868 186 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683