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 1hfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE GRYFQRMTTT 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 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 G N 0.207 108.992 108.800 -0.025 0.000 3.086 2 G HA2 0.341 4.292 3.960 -0.014 0.000 0.159 2 G HA3 0.341 4.292 3.960 -0.014 0.000 0.159 2 G C 0.180 175.061 174.900 -0.032 0.000 1.654 2 G CA 0.549 45.639 45.100 -0.017 0.000 1.078 2 G HN 0.285 nan 8.290 nan 0.000 0.558 3 S N -0.571 115.096 115.700 -0.055 0.000 2.564 3 S HA 0.345 4.806 4.470 -0.014 0.000 0.278 3 S C -0.434 174.049 174.600 -0.195 0.000 1.333 3 S CA -0.282 57.862 58.200 -0.094 0.000 1.048 3 S CB 0.901 64.032 63.200 -0.115 0.000 0.900 3 S HN 0.449 nan 8.310 nan 0.000 0.505 4 L N 5.433 126.547 121.223 -0.180 0.000 2.313 4 L HA 0.587 4.918 4.340 -0.014 0.000 0.283 4 L C -0.867 175.851 176.870 -0.254 0.000 1.013 4 L CA -0.069 54.643 54.840 -0.215 0.000 0.816 4 L CB 0.869 42.844 42.059 -0.141 0.000 1.236 4 L HN 0.538 nan 8.230 nan 0.000 0.419 5 N N 3.749 122.233 118.700 -0.359 0.000 2.277 5 N HA 0.491 5.222 4.740 -0.014 0.000 0.286 5 N C -1.602 173.880 175.510 -0.048 0.000 1.140 5 N CA -0.443 52.405 53.050 -0.337 0.000 0.799 5 N CB 1.948 39.737 38.487 -1.163 0.000 1.596 5 N HN 0.495 nan 8.380 nan 0.000 0.473 6 C N 1.173 120.596 119.300 0.206 0.000 2.435 6 C HA 0.685 5.136 4.460 -0.014 0.000 0.333 6 C C 0.421 175.735 174.990 0.539 0.000 1.202 6 C CA -0.675 58.589 59.018 0.410 0.000 1.830 6 C CB 0.402 28.387 27.740 0.409 0.000 2.326 6 C HN 0.695 nan 8.230 nan 0.000 0.507 7 I N 2.395 123.315 120.570 0.583 0.000 2.569 7 I HA 0.793 4.954 4.170 -0.014 0.000 0.290 7 I C -1.281 175.078 176.117 0.404 0.000 1.088 7 I CA -0.173 61.422 61.300 0.490 0.000 1.047 7 I CB 1.455 39.671 38.000 0.361 0.000 1.237 7 I HN 0.525 nan 8.210 nan 0.000 0.421 8 V N 6.217 126.250 119.914 0.199 0.000 3.147 8 V HA 0.850 4.962 4.120 -0.014 0.000 0.299 8 V C -1.446 174.655 176.094 0.012 0.000 1.302 8 V CA -0.207 62.107 62.300 0.022 0.000 1.015 8 V CB 2.224 33.693 31.823 -0.590 0.000 1.086 8 V HN 0.852 nan 8.190 nan 0.000 0.437 9 A N 4.124 126.978 122.820 0.056 0.000 2.304 9 A HA 0.875 5.186 4.320 -0.014 0.000 0.314 9 A C -1.133 176.496 177.584 0.075 0.000 1.187 9 A CA -0.424 51.638 52.037 0.042 0.000 0.810 9 A CB 1.560 20.641 19.000 0.135 0.000 1.183 9 A HN 1.449 nan 8.150 nan 0.000 0.487 10 V N 2.790 122.667 119.914 -0.062 0.000 2.823 10 V HA 0.747 4.859 4.120 -0.014 0.000 0.312 10 V C 0.430 176.519 176.094 -0.010 0.000 1.072 10 V CA 0.128 62.453 62.300 0.041 0.000 0.937 10 V CB 2.433 34.206 31.823 -0.084 0.000 1.013 10 V HN 1.345 nan 8.190 nan 0.000 0.430 11 S N 3.605 119.422 115.700 0.196 0.000 2.713 11 S HA 0.281 4.742 4.470 -0.014 0.000 0.277 11 S C 0.890 175.582 174.600 0.153 0.000 1.168 11 S CA 0.257 58.580 58.200 0.204 0.000 0.994 11 S CB 1.214 64.737 63.200 0.538 0.000 1.054 11 S HN 0.839 nan 8.310 nan 0.000 0.555 12 Q N 0.881 120.758 119.800 0.128 0.000 2.181 12 Q HA -0.173 4.158 4.340 -0.014 0.000 0.205 12 Q C 1.216 177.291 176.000 0.126 0.000 0.980 12 Q CA 1.751 57.608 55.803 0.090 0.000 0.862 12 Q CB -0.343 28.426 28.738 0.051 0.000 0.905 12 Q HN 0.872 nan 8.270 nan 0.000 0.429 13 N N -0.562 118.247 118.700 0.182 0.000 2.362 13 N HA -0.063 4.669 4.740 -0.014 0.000 0.204 13 N C -0.060 175.659 175.510 0.348 0.000 1.166 13 N CA 0.339 53.527 53.050 0.231 0.000 0.831 13 N CB 0.338 38.974 38.487 0.248 0.000 1.008 13 N HN 0.187 nan 8.380 nan 0.000 0.472 14 M N -1.679 118.111 119.600 0.317 0.000 2.899 14 M HA -0.114 4.358 4.480 -0.014 0.000 0.195 14 M C 0.382 176.941 176.300 0.433 0.000 0.603 14 M CA 0.615 56.145 55.300 0.383 0.000 0.712 14 M CB -2.383 30.450 32.600 0.388 0.000 2.569 14 M HN 0.355 nan 8.290 nan 0.000 0.406 15 G N 1.021 109.985 108.800 0.273 0.000 2.390 15 G HA2 0.565 4.516 3.960 -0.014 0.000 0.270 15 G HA3 0.565 4.516 3.960 -0.014 0.000 0.270 15 G C 1.005 175.950 174.900 0.075 0.000 1.211 15 G CA -0.108 44.943 45.100 -0.082 0.000 0.842 15 G HN 0.689 nan 8.290 nan 0.000 0.519 16 I N 0.132 120.660 120.570 -0.070 0.000 4.139 16 I HA 0.560 4.722 4.170 -0.014 0.000 0.320 16 I C 0.717 176.703 176.117 -0.218 0.000 1.290 16 I CA -0.090 61.206 61.300 -0.007 0.000 1.253 16 I CB 0.921 39.016 38.000 0.158 0.000 1.122 16 I HN 0.556 nan 8.210 nan 0.000 0.421 17 G N 1.092 109.718 108.800 -0.290 0.000 2.646 17 G HA2 0.498 4.449 3.960 -0.014 0.000 0.291 17 G HA3 0.498 4.449 3.960 -0.014 0.000 0.291 17 G C -2.057 172.676 174.900 -0.279 0.000 1.445 17 G CA -0.639 44.278 45.100 -0.306 0.000 0.814 17 G HN 0.033 nan 8.290 nan 0.000 0.495 18 K N 0.891 121.142 120.400 -0.248 0.000 2.565 18 K HA 0.288 4.599 4.320 -0.014 0.000 0.249 18 K C -0.291 176.230 176.600 -0.132 0.000 0.958 18 K CA -0.709 55.475 56.287 -0.172 0.000 0.806 18 K CB 1.013 33.420 32.500 -0.154 0.000 1.194 18 K HN 0.535 nan 8.250 nan 0.000 0.434 19 N N 2.152 120.800 118.700 -0.087 0.000 2.714 19 N HA -0.215 4.516 4.740 -0.014 0.000 0.252 19 N C 0.501 175.966 175.510 -0.076 0.000 1.014 19 N CA 1.573 54.582 53.050 -0.068 0.000 0.735 19 N CB -1.117 37.334 38.487 -0.061 0.000 0.924 19 N HN 1.113 nan 8.380 nan 0.000 0.540 20 G N -1.501 107.254 108.800 -0.075 0.000 2.168 20 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.263 20 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.263 20 G C -0.135 174.700 174.900 -0.109 0.000 0.977 20 G CA 0.843 45.902 45.100 -0.069 0.000 0.659 20 G HN 0.664 nan 8.290 nan 0.000 0.533 21 D N -1.348 118.957 120.400 -0.158 0.000 2.732 21 D HA 0.597 5.228 4.640 -0.014 0.000 0.292 21 D C 0.174 176.275 176.300 -0.332 0.000 1.135 21 D CA -0.785 53.086 54.000 -0.215 0.000 1.071 21 D CB 0.890 41.574 40.800 -0.194 0.000 1.457 21 D HN -0.073 nan 8.370 nan 0.000 0.547 22 L N 1.881 122.835 121.223 -0.449 0.000 2.426 22 L HA 0.243 4.575 4.340 -0.014 0.000 0.271 22 L C -1.278 175.026 176.870 -0.943 0.000 1.169 22 L CA -1.087 53.267 54.840 -0.810 0.000 0.836 22 L CB 0.227 41.776 42.059 -0.849 0.000 1.112 22 L HN 0.297 nan 8.230 nan 0.000 0.465 23 P HA -0.042 nan 4.420 nan 0.000 0.233 23 P C -0.878 175.968 177.300 -0.757 0.000 1.167 23 P CA 0.593 63.243 63.100 -0.751 0.000 0.770 23 P CB 0.166 31.584 31.700 -0.470 0.000 0.837 24 W N -0.593 120.305 121.300 -0.670 0.000 2.736 24 W HA 0.670 5.320 4.660 -0.015 0.000 0.355 24 W C -2.654 173.642 176.519 -0.372 0.000 1.102 24 W CA -3.122 53.708 57.345 -0.859 0.000 1.164 24 W CB -1.073 27.559 29.460 -1.381 0.000 1.422 24 W HN -0.365 nan 8.180 nan 0.000 0.572 25 P HA 0.144 nan 4.420 nan 0.000 0.270 25 P C -2.315 175.032 177.300 0.078 0.000 1.223 25 P CA -0.824 62.287 63.100 0.018 0.000 0.785 25 P CB -0.002 31.736 31.700 0.064 0.000 0.923 26 P HA 0.104 nan 4.420 nan 0.000 0.264 26 P C -0.639 176.701 177.300 0.065 0.000 1.193 26 P CA 0.688 63.809 63.100 0.035 0.000 0.763 26 P CB 0.158 31.856 31.700 -0.004 0.000 0.810 27 L N 4.168 125.431 121.223 0.066 0.000 2.324 27 L HA 0.408 4.740 4.340 -0.014 0.000 0.274 27 L C 1.830 178.729 176.870 0.048 0.000 1.012 27 L CA -0.574 54.288 54.840 0.037 0.000 0.859 27 L CB 1.304 43.314 42.059 -0.080 0.000 1.224 27 L HN 0.403 nan 8.230 nan 0.000 0.429 28 R N 2.275 122.817 120.500 0.069 0.000 2.115 28 R HA -0.105 4.226 4.340 -0.014 0.000 0.230 28 R C 0.685 177.051 176.300 0.110 0.000 1.111 28 R CA 1.430 57.575 56.100 0.074 0.000 0.976 28 R CB 0.162 30.499 30.300 0.061 0.000 0.870 28 R HN 0.621 nan 8.270 nan 0.000 0.445 29 N N 0.841 119.635 118.700 0.156 0.000 2.416 29 N HA -0.110 4.622 4.740 -0.014 0.000 0.177 29 N C 1.478 177.158 175.510 0.283 0.000 1.036 29 N CA 0.560 53.739 53.050 0.215 0.000 0.901 29 N CB -0.118 38.515 38.487 0.243 0.000 0.976 29 N HN 0.305 nan 8.380 nan 0.000 0.444 30 E N 1.405 121.725 120.200 0.200 0.000 2.106 30 E HA -0.055 4.287 4.350 -0.014 0.000 0.192 30 E C 1.802 178.554 176.600 0.254 0.000 0.984 30 E CA 0.826 57.323 56.400 0.161 0.000 0.806 30 E CB -0.320 29.219 29.700 -0.268 0.000 0.750 30 E HN 0.336 nan 8.360 nan 0.000 0.458 31 G N 0.902 109.800 108.800 0.163 0.000 2.422 31 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.218 31 G HA3 -0.251 3.701 3.960 -0.014 0.000 0.218 31 G C 1.828 176.841 174.900 0.188 0.000 1.146 31 G CA 0.609 45.797 45.100 0.147 0.000 0.769 31 G HN 0.220 nan 8.290 nan 0.000 0.547 32 R N -1.120 119.477 120.500 0.162 0.000 2.092 32 R HA -0.043 4.288 4.340 -0.014 0.000 0.231 32 R C 2.285 178.645 176.300 0.100 0.000 1.119 32 R CA 1.234 57.405 56.100 0.117 0.000 0.970 32 R CB -0.463 29.902 30.300 0.109 0.000 0.864 32 R HN 0.538 nan 8.270 nan 0.000 0.440 33 Y N 0.581 120.895 120.300 0.024 0.000 2.163 33 Y HA -0.251 4.290 4.550 -0.015 0.000 0.288 33 Y C 2.019 177.841 175.900 -0.131 0.000 1.136 33 Y CA 1.397 59.445 58.100 -0.088 0.000 1.147 33 Y CB -0.543 37.859 38.460 -0.098 0.000 0.987 33 Y HN -0.006 nan 8.280 nan 0.000 0.509 34 F N 1.570 121.456 119.950 -0.107 0.000 2.091 34 F HA -0.335 4.183 4.527 -0.015 0.000 0.299 34 F C 2.644 178.224 175.800 -0.367 0.000 1.103 34 F CA 2.574 60.422 58.000 -0.255 0.000 1.228 34 F CB -0.861 38.098 39.000 -0.070 0.000 0.984 34 F HN 0.315 nan 8.300 nan 0.000 0.477 35 Q N 0.433 120.140 119.800 -0.154 0.000 2.050 35 Q HA -0.280 4.052 4.340 -0.014 0.000 0.202 35 Q C 2.556 178.327 176.000 -0.382 0.000 0.980 35 Q CA 1.968 57.639 55.803 -0.219 0.000 0.840 35 Q CB -0.455 28.282 28.738 -0.002 0.000 0.898 35 Q HN 0.551 nan 8.270 nan 0.000 0.424 36 R N -0.505 119.791 120.500 -0.341 0.000 2.083 36 R HA -0.152 4.179 4.340 -0.014 0.000 0.237 36 R C 2.273 178.269 176.300 -0.505 0.000 1.137 36 R CA 1.906 57.806 56.100 -0.333 0.000 0.951 36 R CB -0.135 30.019 30.300 -0.244 0.000 0.851 36 R HN 0.326 nan 8.270 nan 0.000 0.434 37 M N 0.576 119.700 119.600 -0.793 0.000 2.099 37 M HA -0.109 4.363 4.480 -0.014 0.000 0.262 37 M C 2.490 178.021 176.300 -1.281 0.000 1.067 37 M CA 2.361 57.055 55.300 -1.010 0.000 1.124 37 M CB -1.202 30.576 32.600 -1.370 0.000 1.353 37 M HN 0.387 nan 8.290 nan 0.000 0.410 38 T N -2.763 110.893 114.554 -1.497 0.000 2.904 38 T HA -0.057 4.285 4.350 -0.014 0.000 0.267 38 T C 1.746 176.037 174.700 -0.681 0.000 1.059 38 T CA 1.780 62.972 62.100 -1.514 0.000 1.137 38 T CB -0.694 67.350 68.868 -1.372 0.000 0.879 38 T HN 0.271 nan 8.240 nan 0.000 0.467 39 T N 1.980 116.237 114.554 -0.494 0.000 2.851 39 T HA 0.048 4.390 4.350 -0.014 0.000 0.262 39 T C 0.900 175.505 174.700 -0.158 0.000 1.043 39 T CA 0.974 62.925 62.100 -0.249 0.000 1.140 39 T CB -0.585 68.168 68.868 -0.191 0.000 0.872 39 T HN 0.452 nan 8.240 nan 0.000 0.446 40 T N 3.162 117.614 114.554 -0.170 0.000 2.793 40 T HA 0.216 4.557 4.350 -0.014 0.000 0.289 40 T C 0.092 174.787 174.700 -0.008 0.000 0.956 40 T CA -0.048 62.005 62.100 -0.079 0.000 1.177 40 T CB 0.528 69.346 68.868 -0.085 0.000 0.897 40 T HN 0.123 nan 8.240 nan 0.000 0.533 41 S N 2.021 117.723 115.700 0.004 0.000 2.480 41 S HA 0.276 4.737 4.470 -0.014 0.000 0.286 41 S C 1.427 176.044 174.600 0.029 0.000 1.180 41 S CA -0.822 57.396 58.200 0.031 0.000 1.075 41 S CB 0.575 63.789 63.200 0.025 0.000 0.996 41 S HN 0.752 nan 8.310 nan 0.000 0.487 42 S N 3.264 118.990 115.700 0.044 0.000 2.607 42 S HA 0.151 4.612 4.470 -0.014 0.000 0.224 42 S C 0.299 174.913 174.600 0.025 0.000 0.969 42 S CA -0.161 58.062 58.200 0.038 0.000 0.927 42 S CB -0.236 62.994 63.200 0.051 0.000 0.772 42 S HN 0.459 nan 8.310 nan 0.000 0.533 43 V N 1.525 121.451 119.914 0.020 0.000 2.686 43 V HA 0.355 4.466 4.120 -0.014 0.000 0.306 43 V C -0.266 175.834 176.094 0.009 0.000 1.065 43 V CA -1.089 61.219 62.300 0.013 0.000 0.894 43 V CB 1.958 33.788 31.823 0.013 0.000 1.004 43 V HN 0.417 nan 8.190 nan 0.000 0.424 44 E N 3.012 123.216 120.200 0.006 0.000 2.415 44 E HA 0.315 4.657 4.350 -0.014 0.000 0.263 44 E C 1.164 177.766 176.600 0.003 0.000 0.995 44 E CA 1.016 57.419 56.400 0.004 0.000 0.915 44 E CB 0.588 30.289 29.700 0.003 0.000 0.951 44 E HN 1.200 nan 8.360 nan 0.000 0.449 45 G N 3.857 112.658 108.800 0.002 0.000 2.155 45 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.257 45 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.257 45 G C -0.106 174.794 174.900 0.001 0.000 0.983 45 G CA 0.667 45.767 45.100 0.001 0.000 0.676 45 G HN 0.515 nan 8.290 nan 0.000 0.528 46 K N -0.537 119.865 120.400 0.003 0.000 2.281 46 K HA 0.675 4.987 4.320 -0.014 0.000 0.242 46 K C -0.021 176.583 176.600 0.008 0.000 0.971 46 K CA -0.682 55.608 56.287 0.005 0.000 0.834 46 K CB 1.724 34.228 32.500 0.007 0.000 1.181 46 K HN 0.230 nan 8.250 nan 0.000 0.435 47 Q N 0.774 120.580 119.800 0.011 0.000 2.433 47 Q HA 0.321 4.652 4.340 -0.014 0.000 0.279 47 Q C -1.061 174.960 176.000 0.036 0.000 1.105 47 Q CA -1.024 54.790 55.803 0.018 0.000 0.815 47 Q CB 1.899 30.645 28.738 0.014 0.000 1.403 47 Q HN 0.416 nan 8.270 nan 0.000 0.435 48 N N 0.934 119.668 118.700 0.056 0.000 2.515 48 N HA 0.317 5.049 4.740 -0.014 0.000 0.279 48 N C -1.162 174.410 175.510 0.103 0.000 1.164 48 N CA -0.369 52.747 53.050 0.111 0.000 0.982 48 N CB 0.695 39.294 38.487 0.186 0.000 1.170 48 N HN 0.355 nan 8.380 nan 0.000 0.474 49 L N 1.672 122.961 121.223 0.110 0.000 2.295 49 L HA 0.514 4.845 4.340 -0.014 0.000 0.285 49 L C -0.714 176.244 176.870 0.146 0.000 1.035 49 L CA -0.827 54.071 54.840 0.096 0.000 0.806 49 L CB 1.201 43.276 42.059 0.027 0.000 1.214 49 L HN 0.345 nan 8.230 nan 0.000 0.426 50 V N 3.887 123.894 119.914 0.155 0.000 2.448 50 V HA 0.623 4.735 4.120 -0.014 0.000 0.295 50 V C -0.261 175.920 176.094 0.145 0.000 1.025 50 V CA -0.592 61.814 62.300 0.176 0.000 0.859 50 V CB 1.291 33.219 31.823 0.175 0.000 0.988 50 V HN 0.684 nan 8.190 nan 0.000 0.431 51 I N 7.189 127.834 120.570 0.125 0.000 2.377 51 I HA 0.659 4.821 4.170 -0.014 0.000 0.293 51 I C 0.058 176.216 176.117 0.068 0.000 0.987 51 I CA -0.479 60.865 61.300 0.073 0.000 1.185 51 I CB 1.727 39.746 38.000 0.032 0.000 1.341 51 I HN 0.876 nan 8.210 nan 0.000 0.455 52 M N 4.332 123.961 119.600 0.049 0.000 2.520 52 M HA 0.684 5.156 4.480 -0.014 0.000 0.283 52 M C -0.581 175.728 176.300 0.016 0.000 1.237 52 M CA -0.657 54.665 55.300 0.036 0.000 0.885 52 M CB 1.927 34.585 32.600 0.097 0.000 1.727 52 M HN 0.480 nan 8.290 nan 0.000 0.468 53 G N 1.182 109.982 108.800 0.000 0.000 2.599 53 G HA2 0.245 4.197 3.960 -0.014 0.000 0.264 53 G HA3 0.245 4.197 3.960 -0.014 0.000 0.264 53 G C 0.166 175.104 174.900 0.063 0.000 1.200 53 G CA -0.451 44.658 45.100 0.015 0.000 0.896 53 G HN 1.032 nan 8.290 nan 0.000 0.536 54 K N -0.265 120.184 120.400 0.082 0.000 2.057 54 K HA -0.101 4.211 4.320 -0.014 0.000 0.207 54 K C 2.269 179.038 176.600 0.282 0.000 1.049 54 K CA 1.562 57.949 56.287 0.167 0.000 0.931 54 K CB -0.115 32.492 32.500 0.180 0.000 0.714 54 K HN 0.484 nan 8.250 nan 0.000 0.440 55 K N -0.197 120.322 120.400 0.198 0.000 2.148 55 K HA -0.092 4.220 4.320 -0.014 0.000 0.204 55 K C 1.670 178.358 176.600 0.145 0.000 1.050 55 K CA 1.630 58.033 56.287 0.192 0.000 0.942 55 K CB 0.054 32.619 32.500 0.107 0.000 0.724 55 K HN 0.140 nan 8.250 nan 0.000 0.446 56 T N 0.885 115.497 114.554 0.096 0.000 2.737 56 T HA -0.186 4.155 4.350 -0.014 0.000 0.265 56 T C 1.213 175.940 174.700 0.046 0.000 1.038 56 T CA 1.239 63.366 62.100 0.045 0.000 1.144 56 T CB -0.372 68.511 68.868 0.024 0.000 0.866 56 T HN 0.496 nan 8.240 nan 0.000 0.434 57 W N 1.298 122.519 121.300 -0.131 0.000 2.318 57 W HA -0.205 4.446 4.660 -0.015 0.000 0.313 57 W C 1.339 177.658 176.519 -0.333 0.000 1.221 57 W CA 0.992 58.174 57.345 -0.271 0.000 1.266 57 W CB -0.609 28.602 29.460 -0.415 0.000 1.150 57 W HN 0.245 nan 8.180 nan 0.000 0.496 58 F N 1.701 121.676 119.950 0.041 0.000 2.546 58 F HA -0.146 4.372 4.527 -0.014 0.000 0.298 58 F C 2.822 178.526 175.800 -0.159 0.000 1.120 58 F CA 1.697 59.640 58.000 -0.094 0.000 1.456 58 F CB -0.869 38.157 39.000 0.043 0.000 1.088 58 F HN -0.101 nan 8.300 nan 0.000 0.572 59 S N -0.603 115.074 115.700 -0.038 0.000 2.593 59 S HA 0.148 4.609 4.470 -0.014 0.000 0.217 59 S C 0.550 175.044 174.600 -0.177 0.000 0.966 59 S CA -0.158 57.988 58.200 -0.091 0.000 0.914 59 S CB -0.802 62.349 63.200 -0.082 0.000 0.776 59 S HN 0.168 nan 8.310 nan 0.000 0.523 60 I N 2.845 123.249 120.570 -0.276 0.000 2.396 60 I HA 0.360 4.522 4.170 -0.014 0.000 0.292 60 I C -2.413 173.530 176.117 -0.290 0.000 0.999 60 I CA -2.861 58.253 61.300 -0.309 0.000 1.310 60 I CB 0.992 38.742 38.000 -0.416 0.000 1.404 60 I HN -0.015 nan 8.210 nan 0.000 0.496 61 P HA -0.019 nan 4.420 nan 0.000 0.265 61 P C 0.504 177.681 177.300 -0.205 0.000 1.193 61 P CA 0.093 63.092 63.100 -0.169 0.000 0.765 61 P CB 0.615 32.238 31.700 -0.127 0.000 0.823 62 E N 3.668 123.767 120.200 -0.168 0.000 2.147 62 E HA -0.280 4.062 4.350 -0.014 0.000 0.199 62 E C 1.590 178.110 176.600 -0.133 0.000 1.005 62 E CA 1.496 57.801 56.400 -0.158 0.000 0.810 62 E CB -0.007 29.645 29.700 -0.078 0.000 0.736 62 E HN 0.436 nan 8.360 nan 0.000 0.460 63 K N -0.257 120.082 120.400 -0.101 0.000 2.442 63 K HA -0.090 4.221 4.320 -0.014 0.000 0.198 63 K C 0.643 177.193 176.600 -0.084 0.000 1.042 63 K CA 0.971 57.214 56.287 -0.073 0.000 0.958 63 K CB 0.095 32.563 32.500 -0.054 0.000 0.766 63 K HN 0.028 nan 8.250 nan 0.000 0.474 64 N N 1.151 119.778 118.700 -0.123 0.000 2.251 64 N HA 0.080 4.811 4.740 -0.014 0.000 0.217 64 N C -0.680 174.727 175.510 -0.173 0.000 1.124 64 N CA 0.024 53.002 53.050 -0.120 0.000 0.843 64 N CB 0.592 39.003 38.487 -0.127 0.000 1.024 64 N HN 0.169 nan 8.380 nan 0.000 0.501 65 R N 1.559 121.929 120.500 -0.217 0.000 2.343 65 R HA 0.346 4.678 4.340 -0.014 0.000 0.320 65 R C -2.242 174.014 176.300 -0.074 0.000 0.956 65 R CA -1.325 54.586 56.100 -0.314 0.000 0.836 65 R CB 1.778 31.663 30.300 -0.690 0.000 1.151 65 R HN 0.059 nan 8.270 nan 0.000 0.450 66 P HA 0.102 nan 4.420 nan 0.000 0.276 66 P C -0.363 176.970 177.300 0.056 0.000 1.244 66 P CA -0.447 62.719 63.100 0.111 0.000 0.801 66 P CB 0.971 32.728 31.700 0.095 0.000 1.006 67 L N 1.656 122.930 121.223 0.084 0.000 2.584 67 L HA 0.009 4.340 4.340 -0.014 0.000 0.272 67 L C 1.400 178.325 176.870 0.092 0.000 1.195 67 L CA -0.011 54.873 54.840 0.074 0.000 0.920 67 L CB -0.374 41.758 42.059 0.122 0.000 1.173 67 L HN 0.461 nan 8.230 nan 0.000 0.489 68 K N 2.292 122.726 120.400 0.056 0.000 2.350 68 K HA 0.398 4.709 4.320 -0.014 0.000 0.279 68 K C 0.892 177.516 176.600 0.040 0.000 1.027 68 K CA 0.081 56.402 56.287 0.056 0.000 0.969 68 K CB 0.756 33.276 32.500 0.033 0.000 0.954 68 K HN 0.734 nan 8.250 nan 0.000 0.474 69 G N 1.892 110.723 108.800 0.051 0.000 2.143 69 G HA2 -0.299 3.652 3.960 -0.014 0.000 0.248 69 G HA3 -0.299 3.652 3.960 -0.014 0.000 0.248 69 G C -0.379 174.539 174.900 0.031 0.000 0.991 69 G CA 0.308 45.424 45.100 0.027 0.000 0.689 69 G HN 0.672 nan 8.290 nan 0.000 0.522 70 R N -1.162 119.380 120.500 0.071 0.000 2.795 70 R HA 0.693 5.025 4.340 -0.014 0.000 0.275 70 R C -0.067 176.330 176.300 0.162 0.000 0.981 70 R CA -1.079 55.073 56.100 0.086 0.000 0.917 70 R CB 1.508 31.847 30.300 0.065 0.000 1.202 70 R HN 0.158 nan 8.270 nan 0.000 0.469 71 I N 1.962 122.626 120.570 0.158 0.000 2.352 71 I HA 0.127 4.288 4.170 -0.014 0.000 0.290 71 I C -0.125 176.206 176.117 0.357 0.000 1.036 71 I CA -0.001 61.444 61.300 0.243 0.000 1.336 71 I CB 0.635 38.726 38.000 0.151 0.000 1.407 71 I HN 0.335 nan 8.210 nan 0.000 0.497 72 N N 8.115 127.167 118.700 0.586 0.000 2.426 72 N HA 0.388 5.119 4.740 -0.014 0.000 0.257 72 N C -1.003 174.627 175.510 0.200 0.000 1.002 72 N CA -0.487 52.736 53.050 0.289 0.000 0.942 72 N CB 2.131 40.727 38.487 0.182 0.000 1.112 72 N HN 0.432 nan 8.380 nan 0.000 0.499 73 L N 3.182 124.492 121.223 0.145 0.000 2.322 73 L HA 0.519 4.850 4.340 -0.014 0.000 0.281 73 L C -0.947 175.914 176.870 -0.015 0.000 1.014 73 L CA -0.745 54.151 54.840 0.094 0.000 0.815 73 L CB 1.470 43.589 42.059 0.099 0.000 1.247 73 L HN 0.125 nan 8.230 nan 0.000 0.421 74 V N 5.680 125.525 119.914 -0.114 0.000 2.547 74 V HA 0.421 4.533 4.120 -0.014 0.000 0.299 74 V C 0.034 176.082 176.094 -0.078 0.000 1.040 74 V CA -0.584 61.623 62.300 -0.155 0.000 0.913 74 V CB 1.718 33.306 31.823 -0.390 0.000 0.992 74 V HN 0.607 nan 8.190 nan 0.000 0.449 75 L N 3.544 124.742 121.223 -0.043 0.000 2.295 75 L HA 0.782 5.113 4.340 -0.014 0.000 0.285 75 L C -0.000 176.862 176.870 -0.013 0.000 1.035 75 L CA 0.079 54.907 54.840 -0.021 0.000 0.806 75 L CB 1.730 43.782 42.059 -0.010 0.000 1.214 75 L HN 0.762 nan 8.230 nan 0.000 0.426 76 S N 1.702 117.398 115.700 -0.007 0.000 2.578 76 S HA 0.364 4.825 4.470 -0.014 0.000 0.285 76 S C -0.137 174.466 174.600 0.006 0.000 1.126 76 S CA -0.731 57.472 58.200 0.005 0.000 0.878 76 S CB 1.373 64.576 63.200 0.006 0.000 1.091 76 S HN 0.719 nan 8.310 nan 0.000 0.450 77 R N 1.900 122.407 120.500 0.011 0.000 2.334 77 R HA 0.274 4.605 4.340 -0.014 0.000 0.212 77 R C 1.126 177.432 176.300 0.009 0.000 0.897 77 R CA 0.013 56.118 56.100 0.009 0.000 1.056 77 R CB 0.321 30.627 30.300 0.011 0.000 1.046 77 R HN 0.621 nan 8.270 nan 0.000 0.513 78 E N 0.793 121.001 120.200 0.012 0.000 2.166 78 E HA 0.117 4.459 4.350 -0.014 0.000 0.192 78 E C 0.303 176.910 176.600 0.011 0.000 0.967 78 E CA 0.137 56.544 56.400 0.012 0.000 0.840 78 E CB 0.371 30.081 29.700 0.017 0.000 0.795 78 E HN 0.134 nan 8.360 nan 0.000 0.470 79 L N 1.725 122.956 121.223 0.013 0.000 2.439 79 L HA 0.058 4.389 4.340 -0.014 0.000 0.269 79 L C 1.476 178.345 176.870 -0.003 0.000 1.179 79 L CA 0.148 54.993 54.840 0.008 0.000 0.828 79 L CB 0.609 42.671 42.059 0.004 0.000 1.106 79 L HN -0.032 nan 8.230 nan 0.000 0.467 80 K N 1.260 121.657 120.400 -0.005 0.000 2.202 80 K HA 0.037 4.349 4.320 -0.014 0.000 0.201 80 K C 0.124 176.714 176.600 -0.017 0.000 1.051 80 K CA 0.637 56.920 56.287 -0.008 0.000 0.977 80 K CB 0.445 32.942 32.500 -0.005 0.000 0.792 80 K HN 0.703 nan 8.250 nan 0.000 0.469 81 E N 0.767 120.951 120.200 -0.026 0.000 2.393 81 E HA 0.356 4.698 4.350 -0.014 0.000 0.273 81 E C -2.947 173.605 176.600 -0.080 0.000 0.918 81 E CA -2.649 53.723 56.400 -0.047 0.000 0.773 81 E CB 1.628 31.302 29.700 -0.043 0.000 1.275 81 E HN -0.280 nan 8.360 nan 0.000 0.451 82 P HA 0.076 nan 4.420 nan 0.000 0.265 82 P C -2.236 174.928 177.300 -0.227 0.000 1.187 82 P CA -0.605 62.362 63.100 -0.221 0.000 0.766 82 P CB -0.314 31.231 31.700 -0.257 0.000 0.820 83 P HA -0.013 nan 4.420 nan 0.000 0.271 83 P C -0.276 176.958 177.300 -0.111 0.000 1.244 83 P CA -0.183 62.821 63.100 -0.160 0.000 0.793 83 P CB 0.371 31.891 31.700 -0.300 0.000 0.984 84 Q N -0.094 119.755 119.800 0.081 0.000 2.286 84 Q HA 0.242 4.573 4.340 -0.014 0.000 0.290 84 Q C 1.088 177.188 176.000 0.166 0.000 1.049 84 Q CA 1.122 56.981 55.803 0.093 0.000 0.923 84 Q CB -0.534 28.283 28.738 0.132 0.000 1.183 84 Q HN 0.816 nan 8.270 nan 0.000 0.383 85 G N 2.227 111.073 108.800 0.077 0.000 2.336 85 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.233 85 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.233 85 G C 0.212 175.060 174.900 -0.086 0.000 1.053 85 G CA 0.003 45.172 45.100 0.114 0.000 0.625 85 G HN 1.125 nan 8.290 nan 0.000 0.511 86 A N 0.186 122.767 122.820 -0.398 0.000 2.386 86 A HA 0.629 4.941 4.320 -0.014 0.000 0.248 86 A C 1.085 178.340 177.584 -0.548 0.000 1.082 86 A CA 0.771 52.359 52.037 -0.748 0.000 0.789 86 A CB 0.152 18.457 19.000 -1.160 0.000 1.025 86 A HN 0.464 nan 8.150 nan 0.000 0.490 87 H N 0.271 119.198 119.070 -0.239 0.000 2.516 87 H HA 0.270 4.817 4.556 -0.015 0.000 0.284 87 H C -0.654 174.227 175.328 -0.746 0.000 0.999 87 H CA 0.788 56.597 56.048 -0.397 0.000 1.303 87 H CB 0.215 29.855 29.762 -0.204 0.000 1.452 87 H HN 0.571 nan 8.280 nan 0.000 0.530 88 F N 0.005 119.930 119.950 -0.041 0.000 2.631 88 F HA 0.377 4.897 4.527 -0.012 0.000 0.308 88 F C -0.873 174.855 175.800 -0.120 0.000 1.097 88 F CA -1.159 56.809 58.000 -0.053 0.000 0.952 88 F CB 2.460 41.453 39.000 -0.012 0.000 1.307 88 F HN -0.210 nan 8.300 nan 0.000 0.450 89 L N 1.501 122.784 121.223 0.099 0.000 2.410 89 L HA 0.861 5.192 4.340 -0.014 0.000 0.270 89 L C -1.159 175.736 176.870 0.042 0.000 0.983 89 L CA 0.090 54.932 54.840 0.003 0.000 0.822 89 L CB 1.970 43.992 42.059 -0.060 0.000 1.285 89 L HN 0.492 nan 8.230 nan 0.000 0.409 90 S N 3.856 119.567 115.700 0.018 0.000 2.542 90 S HA 0.566 5.028 4.470 -0.014 0.000 0.293 90 S C 0.466 175.068 174.600 0.004 0.000 1.089 90 S CA -0.830 57.379 58.200 0.015 0.000 0.961 90 S CB 2.235 65.439 63.200 0.006 0.000 1.062 90 S HN 0.678 nan 8.310 nan 0.000 0.483 91 R N 0.846 121.350 120.500 0.007 0.000 2.297 91 R HA 0.164 4.496 4.340 -0.014 0.000 0.197 91 R C 0.289 176.594 176.300 0.008 0.000 0.943 91 R CA 0.296 56.400 56.100 0.006 0.000 1.038 91 R CB 0.147 30.452 30.300 0.008 0.000 0.957 91 R HN 0.753 nan 8.270 nan 0.000 0.484 92 S N -1.581 114.123 115.700 0.007 0.000 2.588 92 S HA 0.133 4.594 4.470 -0.014 0.000 0.269 92 S C 0.228 174.832 174.600 0.008 0.000 1.157 92 S CA -0.899 57.307 58.200 0.011 0.000 0.824 92 S CB 1.212 64.423 63.200 0.017 0.000 1.126 92 S HN -0.001 nan 8.310 nan 0.000 0.464 93 L N 1.089 122.320 121.223 0.012 0.000 2.131 93 L HA 0.051 4.382 4.340 -0.014 0.000 0.210 93 L C 1.679 178.554 176.870 0.007 0.000 1.092 93 L CA 2.110 56.951 54.840 0.002 0.000 0.759 93 L CB -0.784 41.277 42.059 0.003 0.000 0.903 93 L HN 0.811 nan 8.230 nan 0.000 0.435 94 D N -0.259 120.164 120.400 0.037 0.000 2.117 94 D HA -0.176 4.456 4.640 -0.014 0.000 0.198 94 D C 1.699 178.011 176.300 0.020 0.000 0.982 94 D CA 1.455 55.486 54.000 0.051 0.000 0.828 94 D CB -0.196 40.640 40.800 0.060 0.000 0.967 94 D HN 0.397 nan 8.370 nan 0.000 0.464 95 D N 0.676 121.082 120.400 0.010 0.000 2.144 95 D HA -0.085 4.547 4.640 -0.014 0.000 0.199 95 D C 2.015 178.302 176.300 -0.022 0.000 0.984 95 D CA 1.132 55.131 54.000 -0.002 0.000 0.834 95 D CB -0.298 40.503 40.800 0.003 0.000 0.955 95 D HN 0.135 nan 8.370 nan 0.000 0.465 96 A N 0.426 123.230 122.820 -0.027 0.000 1.933 96 A HA -0.104 4.208 4.320 -0.014 0.000 0.218 96 A C 2.322 179.863 177.584 -0.071 0.000 1.175 96 A CA 0.915 52.920 52.037 -0.053 0.000 0.628 96 A CB -0.639 18.335 19.000 -0.044 0.000 0.814 96 A HN 0.217 nan 8.150 nan 0.000 0.444 97 L N -1.115 120.076 121.223 -0.053 0.000 2.072 97 L HA -0.109 4.223 4.340 -0.014 0.000 0.205 97 L C 2.500 179.347 176.870 -0.039 0.000 1.079 97 L CA 1.398 56.206 54.840 -0.052 0.000 0.752 97 L CB -0.509 41.525 42.059 -0.042 0.000 0.906 97 L HN 0.285 nan 8.230 nan 0.000 0.436 98 K N 0.451 120.838 120.400 -0.022 0.000 2.103 98 K HA -0.201 4.110 4.320 -0.014 0.000 0.207 98 K C 2.112 178.686 176.600 -0.042 0.000 1.048 98 K CA 1.289 57.565 56.287 -0.019 0.000 0.930 98 K CB -0.220 32.276 32.500 -0.007 0.000 0.716 98 K HN 0.237 nan 8.250 nan 0.000 0.444 99 L N 0.734 121.916 121.223 -0.068 0.000 2.191 99 L HA -0.181 4.150 4.340 -0.014 0.000 0.212 99 L C 2.075 178.862 176.870 -0.138 0.000 1.103 99 L CA 1.202 55.977 54.840 -0.109 0.000 0.769 99 L CB -0.218 41.746 42.059 -0.157 0.000 0.908 99 L HN 0.185 nan 8.230 nan 0.000 0.438 100 T N -0.291 114.192 114.554 -0.119 0.000 2.821 100 T HA -0.115 4.226 4.350 -0.014 0.000 0.267 100 T C 1.339 175.994 174.700 -0.074 0.000 1.046 100 T CA 1.207 63.241 62.100 -0.109 0.000 1.139 100 T CB -0.031 68.787 68.868 -0.083 0.000 0.871 100 T HN 0.415 nan 8.240 nan 0.000 0.454 101 E N 1.186 121.354 120.200 -0.054 0.000 2.437 101 E HA 0.098 4.439 4.350 -0.014 0.000 0.189 101 E C 0.150 176.730 176.600 -0.033 0.000 1.054 101 E CA 0.105 56.484 56.400 -0.035 0.000 0.874 101 E CB 0.142 29.829 29.700 -0.021 0.000 1.011 101 E HN 0.502 nan 8.360 nan 0.000 0.474 102 Q N 1.495 121.267 119.800 -0.046 0.000 2.274 102 Q HA 0.138 4.469 4.340 -0.014 0.000 0.256 102 Q C -1.554 174.427 176.000 -0.031 0.000 0.927 102 Q CA -2.142 53.640 55.803 -0.035 0.000 0.939 102 Q CB 1.248 29.961 28.738 -0.042 0.000 1.201 102 Q HN -0.085 nan 8.270 nan 0.000 0.426 103 P HA -0.277 nan 4.420 nan 0.000 0.218 103 P C 0.427 177.722 177.300 -0.009 0.000 1.152 103 P CA 1.626 64.719 63.100 -0.011 0.000 0.857 103 P CB 0.412 32.110 31.700 -0.004 0.000 0.787 104 E N 0.357 120.553 120.200 -0.006 0.000 2.012 104 E HA -0.187 4.155 4.350 -0.014 0.000 0.211 104 E C 2.298 178.892 176.600 -0.010 0.000 1.029 104 E CA 1.166 57.571 56.400 0.007 0.000 0.867 104 E CB -1.038 28.677 29.700 0.026 0.000 0.790 104 E HN 0.227 nan 8.360 nan 0.000 0.482 105 L N 0.476 121.668 121.223 -0.050 0.000 2.240 105 L HA -0.027 4.304 4.340 -0.014 0.000 0.211 105 L C 2.629 179.465 176.870 -0.057 0.000 1.106 105 L CA 0.410 55.203 54.840 -0.077 0.000 0.793 105 L CB -0.590 41.361 42.059 -0.180 0.000 0.927 105 L HN 0.234 nan 8.230 nan 0.000 0.446 106 A N 1.894 124.685 122.820 -0.048 0.000 1.944 106 A HA -0.300 4.011 4.320 -0.014 0.000 0.222 106 A C 1.819 179.388 177.584 -0.024 0.000 1.237 106 A CA 2.632 54.648 52.037 -0.035 0.000 0.668 106 A CB -0.904 18.081 19.000 -0.025 0.000 0.830 106 A HN 0.749 nan 8.150 nan 0.000 0.471 107 N N -1.872 116.817 118.700 -0.018 0.000 2.236 107 N HA 0.071 4.802 4.740 -0.014 0.000 0.196 107 N C 1.217 176.721 175.510 -0.010 0.000 1.114 107 N CA 0.460 53.503 53.050 -0.012 0.000 0.859 107 N CB 0.151 38.634 38.487 -0.007 0.000 0.982 107 N HN 0.507 nan 8.380 nan 0.000 0.493 108 K N 0.717 121.108 120.400 -0.014 0.000 2.242 108 K HA 0.168 4.480 4.320 -0.014 0.000 0.200 108 K C 0.205 176.799 176.600 -0.010 0.000 1.050 108 K CA 0.271 56.551 56.287 -0.011 0.000 0.981 108 K CB 0.712 33.206 32.500 -0.011 0.000 0.795 108 K HN -0.057 nan 8.250 nan 0.000 0.477 109 V N 2.170 122.073 119.914 -0.018 0.000 2.407 109 V HA 0.015 4.126 4.120 -0.014 0.000 0.278 109 V C 0.396 176.484 176.094 -0.010 0.000 1.037 109 V CA -0.277 62.014 62.300 -0.016 0.000 0.900 109 V CB 1.419 33.220 31.823 -0.037 0.000 0.983 109 V HN 0.141 nan 8.190 nan 0.000 0.459 110 D N 4.049 124.450 120.400 0.002 0.000 2.397 110 D HA 0.190 4.821 4.640 -0.014 0.000 0.262 110 D C 0.657 176.951 176.300 -0.009 0.000 1.323 110 D CA 0.655 54.658 54.000 0.006 0.000 0.999 110 D CB 0.219 41.032 40.800 0.022 0.000 0.971 110 D HN 0.442 nan 8.370 nan 0.000 0.338 111 M N 0.717 120.317 119.600 0.000 0.000 2.342 111 M HA 0.312 4.783 4.480 -0.014 0.000 0.332 111 M C -0.397 175.852 176.300 -0.084 0.000 1.166 111 M CA -0.972 54.279 55.300 -0.082 0.000 1.086 111 M CB 2.531 35.058 32.600 -0.121 0.000 1.541 111 M HN 0.019 nan 8.290 nan 0.000 0.462 112 V N 2.144 121.930 119.914 -0.214 0.000 2.384 112 V HA 0.532 4.643 4.120 -0.014 0.000 0.287 112 V C -2.143 173.781 176.094 -0.283 0.000 1.020 112 V CA -0.307 61.906 62.300 -0.145 0.000 0.850 112 V CB 0.883 32.650 31.823 -0.093 0.000 0.987 112 V HN 0.851 nan 8.190 nan 0.000 0.436 113 W N 5.675 126.951 121.300 -0.041 0.000 2.417 113 W HA 0.661 5.315 4.660 -0.009 0.000 0.315 113 W C -0.213 176.319 176.519 0.022 0.000 1.045 113 W CA -0.685 56.640 57.345 -0.032 0.000 1.221 113 W CB 1.666 31.063 29.460 -0.106 0.000 1.309 113 W HN 0.451 nan 8.180 nan 0.000 0.453 114 I N 4.576 125.302 120.570 0.261 0.000 2.322 114 I HA 0.025 4.187 4.170 -0.014 0.000 0.292 114 I C 1.075 177.378 176.117 0.309 0.000 1.060 114 I CA -0.124 61.298 61.300 0.203 0.000 1.309 114 I CB 0.734 38.828 38.000 0.157 0.000 1.415 114 I HN 0.446 nan 8.210 nan 0.000 0.492 115 V N 3.597 123.647 119.914 0.227 0.000 3.271 115 V HA 0.740 4.851 4.120 -0.014 0.000 0.327 115 V C 0.567 176.724 176.094 0.106 0.000 1.389 115 V CA 0.340 62.829 62.300 0.314 0.000 1.156 115 V CB -0.750 31.325 31.823 0.419 0.000 1.103 115 V HN 0.981 nan 8.190 nan 0.000 0.453 116 G N -1.403 107.216 108.800 -0.301 0.000 2.479 116 G HA2 0.495 4.447 3.960 -0.014 0.000 0.686 116 G HA3 0.495 4.447 3.960 -0.014 0.000 0.686 116 G C -0.122 174.581 174.900 -0.329 0.000 1.295 116 G CA -0.243 44.477 45.100 -0.633 0.000 0.922 116 G HN 2.253 nan 8.290 nan 0.000 0.582 117 G N -1.847 106.793 108.800 -0.267 0.000 2.321 117 G HA2 0.558 4.509 3.960 -0.014 0.000 0.339 117 G HA3 0.558 4.509 3.960 -0.014 0.000 0.339 117 G C 0.828 175.688 174.900 -0.067 0.000 1.518 117 G CA 0.588 45.624 45.100 -0.108 0.000 0.994 117 G HN 1.946 nan 8.290 nan 0.000 0.668 118 S N 0.100 115.884 115.700 0.139 0.000 2.383 118 S HA -0.181 4.280 4.470 -0.014 0.000 0.229 118 S C 2.687 177.356 174.600 0.114 0.000 1.030 118 S CA 2.257 60.597 58.200 0.234 0.000 1.002 118 S CB -0.475 62.832 63.200 0.178 0.000 0.829 118 S HN 1.329 nan 8.310 nan 0.000 0.467 119 S N 2.204 117.936 115.700 0.053 0.000 2.359 119 S HA -0.136 4.325 4.470 -0.014 0.000 0.223 119 S C 2.007 176.616 174.600 0.013 0.000 1.039 119 S CA 1.556 59.772 58.200 0.028 0.000 1.042 119 S CB -0.966 62.245 63.200 0.020 0.000 0.915 119 S HN 0.410 nan 8.310 nan 0.000 0.439 120 V N 0.487 120.380 119.914 -0.033 0.000 2.283 120 V HA -0.140 3.971 4.120 -0.014 0.000 0.243 120 V C 2.230 178.319 176.094 -0.010 0.000 1.039 120 V CA 1.567 63.826 62.300 -0.068 0.000 1.016 120 V CB -1.111 30.625 31.823 -0.145 0.000 0.650 120 V HN 0.365 nan 8.190 nan 0.000 0.449 121 Y N 0.942 121.280 120.300 0.063 0.000 2.128 121 Y HA -0.243 4.297 4.550 -0.016 0.000 0.284 121 Y C 2.559 178.436 175.900 -0.039 0.000 1.154 121 Y CA 1.786 59.916 58.100 0.050 0.000 1.149 121 Y CB -0.837 37.666 38.460 0.071 0.000 0.976 121 Y HN 0.185 nan 8.280 nan 0.000 0.505 122 K N 0.472 120.926 120.400 0.090 0.000 2.059 122 K HA -0.318 3.994 4.320 -0.014 0.000 0.212 122 K C 2.136 178.764 176.600 0.047 0.000 1.050 122 K CA 2.151 58.444 56.287 0.011 0.000 0.927 122 K CB -0.197 32.301 32.500 -0.003 0.000 0.714 122 K HN 0.347 nan 8.250 nan 0.000 0.447 123 E N -0.163 120.074 120.200 0.063 0.000 2.047 123 E HA -0.148 4.194 4.350 -0.014 0.000 0.191 123 E C 1.765 178.435 176.600 0.116 0.000 0.987 123 E CA 1.386 57.833 56.400 0.079 0.000 0.799 123 E CB -0.306 29.430 29.700 0.060 0.000 0.752 123 E HN 0.400 nan 8.360 nan 0.000 0.449 124 A N 0.523 123.406 122.820 0.106 0.000 1.917 124 A HA -0.238 4.074 4.320 -0.014 0.000 0.219 124 A C 2.277 179.964 177.584 0.172 0.000 1.182 124 A CA 2.020 54.120 52.037 0.104 0.000 0.633 124 A CB -0.736 18.323 19.000 0.099 0.000 0.819 124 A HN 0.448 nan 8.150 nan 0.000 0.448 125 M N -0.283 119.414 119.600 0.161 0.000 2.195 125 M HA -0.168 4.304 4.480 -0.014 0.000 0.260 125 M C 0.987 177.410 176.300 0.205 0.000 1.066 125 M CA 1.666 57.071 55.300 0.175 0.000 1.089 125 M CB -0.214 32.426 32.600 0.067 0.000 1.377 125 M HN 0.431 nan 8.290 nan 0.000 0.411 126 N N -1.728 117.065 118.700 0.155 0.000 2.282 126 N HA -0.004 4.728 4.740 -0.014 0.000 0.185 126 N C 0.050 175.631 175.510 0.117 0.000 1.099 126 N CA 0.135 53.255 53.050 0.117 0.000 0.878 126 N CB -0.301 38.231 38.487 0.076 0.000 0.993 126 N HN 0.403 nan 8.380 nan 0.000 0.481 127 H N 2.871 121.976 119.070 0.059 0.000 3.038 127 H HA 0.006 4.560 4.556 -0.004 0.000 0.338 127 H C -2.131 173.220 175.328 0.039 0.000 1.041 127 H CA -0.550 55.524 56.048 0.044 0.000 1.394 127 H CB 0.741 30.531 29.762 0.047 0.000 1.357 127 H HN 0.067 nan 8.280 nan 0.000 0.600 128 P HA 0.259 nan 4.420 nan 0.000 0.280 128 P C 0.091 177.389 177.300 -0.003 0.000 1.244 128 P CA 0.203 63.229 63.100 -0.124 0.000 0.784 128 P CB 1.334 32.924 31.700 -0.183 0.000 0.913 129 G N 1.375 110.200 108.800 0.042 0.000 2.362 129 G HA2 -0.118 3.834 3.960 -0.014 0.000 0.517 129 G HA3 -0.118 3.834 3.960 -0.014 0.000 0.517 129 G C -1.381 173.605 174.900 0.143 0.000 1.256 129 G CA -0.764 44.397 45.100 0.101 0.000 1.027 129 G HN 0.789 nan 8.290 nan 0.000 0.491 130 H N -0.399 118.701 119.070 0.050 0.000 2.767 130 H HA 0.721 5.265 4.556 -0.020 0.000 0.316 130 H C -0.021 175.348 175.328 0.068 0.000 1.059 130 H CA 0.658 56.732 56.048 0.043 0.000 1.461 130 H CB 0.933 30.713 29.762 0.031 0.000 1.475 130 H HN 0.944 nan 8.280 nan 0.000 0.531 131 L N 4.076 125.070 121.223 -0.382 0.000 2.506 131 L HA 0.488 4.819 4.340 -0.014 0.000 0.257 131 L C -1.627 175.139 176.870 -0.172 0.000 0.964 131 L CA -0.622 54.103 54.840 -0.193 0.000 0.836 131 L CB 1.797 43.890 42.059 0.057 0.000 1.384 131 L HN 0.584 nan 8.230 nan 0.000 0.410 132 K N 3.610 123.955 120.400 -0.091 0.000 2.316 132 K HA 0.673 4.984 4.320 -0.014 0.000 0.251 132 K C -1.754 174.901 176.600 0.091 0.000 0.934 132 K CA -0.827 55.443 56.287 -0.028 0.000 0.802 132 K CB 2.048 34.497 32.500 -0.084 0.000 1.171 132 K HN 0.343 nan 8.250 nan 0.000 0.426 133 L N 3.490 124.751 121.223 0.063 0.000 2.305 133 L HA 0.427 4.759 4.340 -0.014 0.000 0.284 133 L C -1.093 175.834 176.870 0.094 0.000 1.013 133 L CA -0.308 54.606 54.840 0.123 0.000 0.819 133 L CB 0.618 42.656 42.059 -0.036 0.000 1.227 133 L HN 0.461 nan 8.230 nan 0.000 0.417 134 F N 3.861 123.912 119.950 0.168 0.000 2.334 134 F HA 0.489 5.007 4.527 -0.015 0.000 0.367 134 F C 0.186 176.096 175.800 0.185 0.000 1.115 134 F CA -0.792 57.337 58.000 0.215 0.000 1.116 134 F CB 1.108 40.291 39.000 0.304 0.000 1.230 134 F HN 0.022 nan 8.300 nan 0.000 0.484 135 V N 2.609 122.686 119.914 0.272 0.000 2.409 135 V HA 0.358 4.469 4.120 -0.014 0.000 0.291 135 V C -0.041 176.154 176.094 0.169 0.000 1.020 135 V CA -0.794 61.582 62.300 0.126 0.000 0.848 135 V CB 1.661 33.531 31.823 0.080 0.000 0.990 135 V HN 0.663 nan 8.190 nan 0.000 0.430 136 T N 5.785 120.416 114.554 0.129 0.000 2.727 136 T HA 0.316 4.657 4.350 -0.014 0.000 0.298 136 T C 0.291 174.936 174.700 -0.092 0.000 0.942 136 T CA -0.538 61.596 62.100 0.056 0.000 0.997 136 T CB 0.137 69.032 68.868 0.045 0.000 0.917 136 T HN 0.428 nan 8.240 nan 0.000 0.487 137 R N 3.512 123.954 120.500 -0.097 0.000 2.248 137 R HA 0.224 4.556 4.340 -0.014 0.000 0.337 137 R C -0.259 175.954 176.300 -0.146 0.000 1.085 137 R CA -0.524 55.515 56.100 -0.102 0.000 0.934 137 R CB 0.225 30.498 30.300 -0.044 0.000 1.034 137 R HN 0.479 nan 8.270 nan 0.000 0.465 138 I N 4.923 125.357 120.570 -0.227 0.000 2.337 138 I HA 0.105 4.267 4.170 -0.014 0.000 0.291 138 I C 1.077 177.137 176.117 -0.096 0.000 1.046 138 I CA -0.538 60.596 61.300 -0.277 0.000 1.324 138 I CB 0.741 38.318 38.000 -0.705 0.000 1.409 138 I HN 0.441 nan 8.210 nan 0.000 0.494 139 M N 7.659 127.230 119.600 -0.049 0.000 3.709 139 M HA 0.147 4.619 4.480 -0.014 0.000 0.202 139 M C 0.035 176.320 176.300 -0.024 0.000 1.360 139 M CA 0.207 55.489 55.300 -0.030 0.000 1.600 139 M CB -0.458 32.115 32.600 -0.045 0.000 1.061 139 M HN 0.560 nan 8.290 nan 0.000 0.575 140 Q N -2.336 117.454 119.800 -0.016 0.000 2.738 140 Q HA 0.459 4.791 4.340 -0.014 0.000 0.301 140 Q C -1.741 174.199 176.000 -0.100 0.000 0.901 140 Q CA -1.294 54.443 55.803 -0.110 0.000 0.756 140 Q CB 1.105 29.684 28.738 -0.264 0.000 1.463 140 Q HN -0.034 nan 8.270 nan 0.000 0.432 141 D N 0.257 120.525 120.400 -0.220 0.000 2.210 141 D HA 0.594 5.226 4.640 -0.014 0.000 0.249 141 D C -1.392 174.712 176.300 -0.326 0.000 1.078 141 D CA 0.222 54.152 54.000 -0.116 0.000 0.875 141 D CB 0.670 41.442 40.800 -0.047 0.000 1.175 141 D HN 0.266 nan 8.370 nan 0.000 0.440 142 F N 0.511 120.551 119.950 0.149 0.000 2.557 142 F HA 0.148 4.667 4.527 -0.015 0.000 0.316 142 F C 0.569 176.430 175.800 0.102 0.000 1.141 142 F CA -1.009 57.081 58.000 0.149 0.000 0.922 142 F CB 1.571 40.723 39.000 0.254 0.000 1.194 142 F HN 0.162 nan 8.300 nan 0.000 0.443 143 E N 2.499 122.844 120.200 0.241 0.000 2.606 143 E HA 0.193 4.534 4.350 -0.014 0.000 0.248 143 E C -0.717 175.939 176.600 0.093 0.000 1.005 143 E CA 0.481 56.974 56.400 0.154 0.000 0.946 143 E CB 0.426 30.194 29.700 0.113 0.000 0.928 143 E HN 0.598 nan 8.360 nan 0.000 0.494 144 S N 2.978 118.703 115.700 0.041 0.000 2.671 144 S HA 0.248 4.710 4.470 -0.014 0.000 0.299 144 S C -0.408 174.099 174.600 -0.154 0.000 1.116 144 S CA -0.603 57.489 58.200 -0.180 0.000 0.912 144 S CB 1.367 64.266 63.200 -0.502 0.000 1.130 144 S HN 0.740 nan 8.310 nan 0.000 0.501 145 D N -0.949 119.311 120.400 -0.234 0.000 2.510 145 D HA 0.133 4.764 4.640 -0.014 0.000 0.234 145 D C 0.175 176.438 176.300 -0.061 0.000 1.178 145 D CA 0.092 54.073 54.000 -0.032 0.000 0.816 145 D CB 0.302 41.102 40.800 -0.001 0.000 1.143 145 D HN 0.419 nan 8.370 nan 0.000 0.526 146 T N -0.726 113.617 114.554 -0.351 0.000 2.886 146 T HA 0.630 4.971 4.350 -0.014 0.000 0.292 146 T C -1.763 172.636 174.700 -0.501 0.000 1.012 146 T CA -0.616 61.369 62.100 -0.192 0.000 0.982 146 T CB 0.722 69.560 68.868 -0.050 0.000 1.018 146 T HN -0.068 nan 8.240 nan 0.000 0.451 147 F N 2.909 122.931 119.950 0.120 0.000 2.561 147 F HA 0.659 5.176 4.527 -0.015 0.000 0.321 147 F C -0.299 175.619 175.800 0.198 0.000 1.065 147 F CA -1.354 56.741 58.000 0.158 0.000 0.934 147 F CB 1.449 40.514 39.000 0.108 0.000 1.215 147 F HN 0.590 nan 8.300 nan 0.000 0.471 148 F N 4.317 124.403 119.950 0.227 0.000 2.399 148 F HA 0.529 5.048 4.527 -0.014 0.000 0.342 148 F C -2.152 173.712 175.800 0.107 0.000 1.106 148 F CA -2.460 55.612 58.000 0.120 0.000 1.196 148 F CB 0.536 39.541 39.000 0.010 0.000 1.163 148 F HN 0.184 nan 8.300 nan 0.000 0.547 149 P HA 0.062 nan 4.420 nan 0.000 0.274 149 P C -1.310 175.791 177.300 -0.331 0.000 1.237 149 P CA -0.445 62.413 63.100 -0.404 0.000 0.793 149 P CB 0.423 31.897 31.700 -0.377 0.000 0.977 150 E N 1.831 121.951 120.200 -0.133 0.000 2.415 150 E HA 0.064 4.406 4.350 -0.014 0.000 0.263 150 E C -0.615 175.934 176.600 -0.084 0.000 0.995 150 E CA -0.220 56.148 56.400 -0.054 0.000 0.915 150 E CB -0.039 29.645 29.700 -0.027 0.000 0.951 150 E HN 0.284 nan 8.360 nan 0.000 0.449 151 I N 3.826 124.359 120.570 -0.063 0.000 2.371 151 I HA 0.045 4.207 4.170 -0.014 0.000 0.290 151 I C 0.265 176.378 176.117 -0.006 0.000 1.028 151 I CA -0.487 60.738 61.300 -0.126 0.000 1.345 151 I CB 0.855 38.677 38.000 -0.296 0.000 1.407 151 I HN 0.581 nan 8.210 nan 0.000 0.501 152 D N 7.050 127.508 120.400 0.096 0.000 2.336 152 D HA 0.148 4.780 4.640 -0.014 0.000 0.249 152 D C 0.749 177.161 176.300 0.187 0.000 1.213 152 D CA -0.049 54.030 54.000 0.133 0.000 0.870 152 D CB 1.085 41.974 40.800 0.148 0.000 1.076 152 D HN 0.434 nan 8.370 nan 0.000 0.483 153 L N 3.160 124.465 121.223 0.137 0.000 2.552 153 L HA -0.001 4.331 4.340 -0.014 0.000 0.227 153 L C 1.898 178.837 176.870 0.115 0.000 1.146 153 L CA 0.437 55.370 54.840 0.155 0.000 0.858 153 L CB -0.017 42.124 42.059 0.137 0.000 0.969 153 L HN 0.398 nan 8.230 nan 0.000 0.451 154 E N 0.474 120.726 120.200 0.086 0.000 2.299 154 E HA -0.095 4.247 4.350 -0.014 0.000 0.193 154 E C 1.513 178.130 176.600 0.029 0.000 0.998 154 E CA 0.690 57.121 56.400 0.051 0.000 0.851 154 E CB 0.264 29.984 29.700 0.034 0.000 0.795 154 E HN 0.549 nan 8.360 nan 0.000 0.492 155 K N -0.450 119.967 120.400 0.027 0.000 2.329 155 K HA 0.111 4.422 4.320 -0.014 0.000 0.198 155 K C 0.154 176.617 176.600 -0.229 0.000 1.085 155 K CA 0.193 56.413 56.287 -0.113 0.000 0.961 155 K CB 0.403 32.779 32.500 -0.208 0.000 0.971 155 K HN -0.052 nan 8.250 nan 0.000 0.502 156 Y N 2.118 122.465 120.300 0.078 0.000 2.320 156 Y HA 0.258 4.808 4.550 -0.001 0.000 0.334 156 Y C -0.010 176.010 175.900 0.201 0.000 1.055 156 Y CA -0.581 57.599 58.100 0.134 0.000 1.143 156 Y CB 1.086 39.613 38.460 0.112 0.000 1.193 156 Y HN -0.292 nan 8.280 nan 0.000 0.477 157 K N 3.385 123.965 120.400 0.300 0.000 2.185 157 K HA 0.308 4.619 4.320 -0.014 0.000 0.269 157 K C -1.160 175.523 176.600 0.139 0.000 0.987 157 K CA -1.162 55.245 56.287 0.200 0.000 0.865 157 K CB 1.917 34.477 32.500 0.100 0.000 1.090 157 K HN 0.424 nan 8.250 nan 0.000 0.450 158 L N 4.813 126.021 121.223 -0.025 0.000 2.418 158 L HA 0.160 4.492 4.340 -0.014 0.000 0.274 158 L C -0.583 176.166 176.870 -0.202 0.000 1.135 158 L CA 0.232 54.833 54.840 -0.398 0.000 0.870 158 L CB 0.015 41.857 42.059 -0.361 0.000 1.154 158 L HN 0.470 nan 8.230 nan 0.000 0.462 159 L N 7.851 128.946 121.223 -0.212 0.000 2.395 159 L HA 0.317 4.649 4.340 -0.014 0.000 0.269 159 L C -0.948 175.885 176.870 -0.061 0.000 1.133 159 L CA -1.361 53.434 54.840 -0.076 0.000 0.812 159 L CB 0.449 42.495 42.059 -0.021 0.000 1.125 159 L HN 0.574 nan 8.230 nan 0.000 0.452 160 P HA -0.045 nan 4.420 nan 0.000 0.231 160 P C -0.336 176.973 177.300 0.015 0.000 1.168 160 P CA 0.825 63.921 63.100 -0.006 0.000 0.779 160 P CB 0.374 32.074 31.700 0.001 0.000 0.844 161 E N -2.469 117.758 120.200 0.046 0.000 2.392 161 E HA 0.348 4.689 4.350 -0.014 0.000 0.281 161 E C -2.032 174.669 176.600 0.168 0.000 1.088 161 E CA -0.934 55.515 56.400 0.082 0.000 0.850 161 E CB 0.644 30.375 29.700 0.051 0.000 1.267 161 E HN -0.133 nan 8.360 nan 0.000 0.438 162 Y N 0.902 121.221 120.300 0.032 0.000 2.442 162 Y HA 0.351 4.892 4.550 -0.014 0.000 0.330 162 Y C -2.641 173.310 175.900 0.084 0.000 1.100 162 Y CA -1.835 56.299 58.100 0.057 0.000 1.034 162 Y CB 2.070 40.569 38.460 0.064 0.000 1.285 162 Y HN 0.406 nan 8.280 nan 0.000 0.440 163 P HA 0.187 nan 4.420 nan 0.000 0.260 163 P C 0.676 177.978 177.300 0.005 0.000 1.185 163 P CA 1.864 64.862 63.100 -0.169 0.000 0.763 163 P CB 0.398 31.937 31.700 -0.268 0.000 0.776 164 G N 1.712 110.550 108.800 0.063 0.000 2.176 164 G HA2 -0.186 3.766 3.960 -0.014 0.000 0.253 164 G HA3 -0.186 3.766 3.960 -0.014 0.000 0.253 164 G C -0.136 174.865 174.900 0.168 0.000 0.979 164 G CA -0.110 45.051 45.100 0.101 0.000 0.641 164 G HN 0.557 nan 8.290 nan 0.000 0.530 165 V N 1.742 121.790 119.914 0.222 0.000 2.407 165 V HA 0.578 4.689 4.120 -0.014 0.000 0.291 165 V C 0.543 176.750 176.094 0.189 0.000 1.018 165 V CA -1.063 61.381 62.300 0.240 0.000 0.842 165 V CB 1.538 33.590 31.823 0.381 0.000 0.996 165 V HN 0.267 nan 8.190 nan 0.000 0.426 166 L N 3.672 125.000 121.223 0.175 0.000 2.540 166 L HA 0.086 4.418 4.340 -0.014 0.000 0.276 166 L C 1.497 178.491 176.870 0.207 0.000 1.212 166 L CA 1.031 55.989 54.840 0.197 0.000 0.893 166 L CB 0.877 43.099 42.059 0.273 0.000 1.138 166 L HN 0.721 nan 8.230 nan 0.000 0.491 167 S N 0.170 115.941 115.700 0.118 0.000 2.524 167 S HA 0.046 4.508 4.470 -0.014 0.000 0.216 167 S C 0.231 174.849 174.600 0.030 0.000 0.987 167 S CA -0.235 58.011 58.200 0.076 0.000 0.909 167 S CB -0.196 63.035 63.200 0.052 0.000 0.781 167 S HN 0.818 nan 8.310 nan 0.000 0.521 168 D N 0.976 121.387 120.400 0.019 0.000 2.340 168 D HA 0.248 4.879 4.640 -0.014 0.000 0.251 168 D C -0.091 176.144 176.300 -0.109 0.000 1.080 168 D CA -0.498 53.480 54.000 -0.038 0.000 0.971 168 D CB 0.991 41.770 40.800 -0.035 0.000 1.137 168 D HN -0.158 nan 8.370 nan 0.000 0.475 169 V N 1.395 121.223 119.914 -0.143 0.000 2.585 169 V HA -0.010 4.101 4.120 -0.014 0.000 0.296 169 V C 0.599 176.510 176.094 -0.305 0.000 1.035 169 V CA -0.009 62.152 62.300 -0.232 0.000 1.084 169 V CB 0.548 32.266 31.823 -0.174 0.000 0.953 169 V HN 0.434 nan 8.190 nan 0.000 0.483 170 Q N 3.444 122.915 119.800 -0.549 0.000 2.240 170 Q HA 0.685 5.016 4.340 -0.014 0.000 0.260 170 Q C -0.529 175.072 176.000 -0.665 0.000 1.018 170 Q CA -0.640 54.751 55.803 -0.688 0.000 0.898 170 Q CB 2.470 30.562 28.738 -1.076 0.000 1.301 170 Q HN 0.813 nan 8.270 nan 0.000 0.469 171 E N 0.358 120.276 120.200 -0.469 0.000 2.311 171 E HA 0.352 4.693 4.350 -0.014 0.000 0.281 171 E C -1.747 174.803 176.600 -0.083 0.000 0.905 171 E CA -0.060 56.195 56.400 -0.243 0.000 0.778 171 E CB 1.796 31.413 29.700 -0.138 0.000 1.240 171 E HN 0.552 nan 8.360 nan 0.000 0.410 172 E N 3.244 123.465 120.200 0.035 0.000 2.335 172 E HA 0.208 4.550 4.350 -0.014 0.000 0.280 172 E C -0.835 175.822 176.600 0.095 0.000 0.918 172 E CA -0.512 55.947 56.400 0.098 0.000 0.765 172 E CB 0.999 30.820 29.700 0.201 0.000 1.218 172 E HN 0.524 nan 8.360 nan 0.000 0.425 173 K N 1.776 122.219 120.400 0.072 0.000 3.048 173 K HA -0.268 4.044 4.320 -0.014 0.000 0.274 173 K C 0.498 177.142 176.600 0.074 0.000 1.098 173 K CA 0.861 57.192 56.287 0.072 0.000 0.807 173 K CB -1.630 30.924 32.500 0.091 0.000 1.217 173 K HN 1.040 nan 8.250 nan 0.000 0.477 174 G N 0.377 109.209 108.800 0.054 0.000 2.198 174 G HA2 -0.294 3.657 3.960 -0.014 0.000 0.260 174 G HA3 -0.294 3.657 3.960 -0.014 0.000 0.260 174 G C 0.065 174.995 174.900 0.050 0.000 1.025 174 G CA 0.532 45.654 45.100 0.038 0.000 0.769 174 G HN 0.414 nan 8.290 nan 0.000 0.507 175 I N 0.118 120.733 120.570 0.075 0.000 2.378 175 I HA 0.371 4.532 4.170 -0.014 0.000 0.291 175 I C 0.416 176.569 176.117 0.061 0.000 0.992 175 I CA -0.708 60.653 61.300 0.102 0.000 1.154 175 I CB 1.573 39.669 38.000 0.160 0.000 1.315 175 I HN -0.056 nan 8.210 nan 0.000 0.448 176 K N 6.446 126.849 120.400 0.004 0.000 2.172 176 K HA 0.543 4.855 4.320 -0.014 0.000 0.276 176 K C -1.294 175.275 176.600 -0.051 0.000 1.013 176 K CA -0.514 55.716 56.287 -0.094 0.000 0.913 176 K CB 1.373 33.812 32.500 -0.100 0.000 1.055 176 K HN 0.491 nan 8.250 nan 0.000 0.461 177 Y N -0.644 119.509 120.300 -0.245 0.000 2.625 177 Y HA 0.543 5.084 4.550 -0.015 0.000 0.338 177 Y C -1.355 174.296 175.900 -0.415 0.000 1.123 177 Y CA -1.481 56.415 58.100 -0.340 0.000 1.046 177 Y CB 1.220 39.426 38.460 -0.424 0.000 1.299 177 Y HN 0.465 nan 8.280 nan 0.000 0.464 178 K N 0.783 121.016 120.400 -0.279 0.000 2.508 178 K HA 0.670 4.982 4.320 -0.014 0.000 0.260 178 K C -2.120 174.255 176.600 -0.376 0.000 0.949 178 K CA -0.735 55.328 56.287 -0.373 0.000 0.834 178 K CB 2.291 34.680 32.500 -0.186 0.000 1.365 178 K HN 0.482 nan 8.250 nan 0.000 0.437 179 F N 1.232 121.157 119.950 -0.042 0.000 2.420 179 F HA 0.387 4.905 4.527 -0.015 0.000 0.342 179 F C 0.042 175.832 175.800 -0.017 0.000 1.113 179 F CA -0.458 57.508 58.000 -0.056 0.000 1.059 179 F CB 1.539 40.452 39.000 -0.145 0.000 1.128 179 F HN 0.482 nan 8.300 nan 0.000 0.475 180 E N 1.345 121.654 120.200 0.181 0.000 2.288 180 E HA 0.646 4.988 4.350 -0.014 0.000 0.268 180 E C -1.522 175.043 176.600 -0.058 0.000 0.885 180 E CA -1.209 55.203 56.400 0.020 0.000 0.767 180 E CB 3.299 32.989 29.700 -0.016 0.000 1.220 180 E HN 0.378 nan 8.360 nan 0.000 0.427 181 V N 3.011 122.753 119.914 -0.287 0.000 2.525 181 V HA 0.486 4.597 4.120 -0.014 0.000 0.299 181 V C -1.983 173.827 176.094 -0.474 0.000 1.034 181 V CA -0.387 61.628 62.300 -0.476 0.000 0.863 181 V CB 0.618 31.890 31.823 -0.918 0.000 0.999 181 V HN 0.594 nan 8.190 nan 0.000 0.423 182 Y N 3.901 124.072 120.300 -0.215 0.000 2.429 182 Y HA 0.721 5.261 4.550 -0.016 0.000 0.342 182 Y C 0.169 176.075 175.900 0.009 0.000 1.004 182 Y CA -0.588 57.490 58.100 -0.037 0.000 1.075 182 Y CB 2.015 40.495 38.460 0.032 0.000 1.214 182 Y HN 0.729 nan 8.280 nan 0.000 0.455 183 E N 2.814 123.173 120.200 0.264 0.000 2.266 183 E HA 0.464 4.806 4.350 -0.014 0.000 0.268 183 E C -1.547 175.154 176.600 0.168 0.000 0.879 183 E CA -0.995 55.522 56.400 0.195 0.000 0.762 183 E CB 1.841 31.633 29.700 0.153 0.000 1.199 183 E HN 0.657 nan 8.360 nan 0.000 0.422 184 K N 3.144 123.569 120.400 0.042 0.000 2.443 184 K HA 0.470 4.782 4.320 -0.014 0.000 0.251 184 K C -1.557 175.111 176.600 0.114 0.000 0.972 184 K CA -0.744 55.440 56.287 -0.172 0.000 0.833 184 K CB 1.811 33.953 32.500 -0.596 0.000 1.317 184 K HN 0.552 nan 8.250 nan 0.000 0.441 185 N N 2.086 120.833 118.700 0.077 0.000 3.127 185 N HA 0.084 4.816 4.740 -0.014 0.000 0.239 185 N C -2.394 173.126 175.510 0.018 0.000 1.200 185 N CA -0.343 52.794 53.050 0.145 0.000 0.924 185 N CB 0.945 39.515 38.487 0.139 0.000 1.583 185 N HN 0.876 nan 8.380 nan 0.000 0.645 186 D N 0.000 120.405 120.400 0.008 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 186 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 186 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683