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 1gpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLAKRIIACL NVKDGRVVKG TNFENLRDSG DPVELGKFYS EIGIDELVFL DATA SEQUENCE DITASVEKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE SINTAAVENP SLITQIAQTF GSQAVVVAID AKRVDGEFMV FTYSGKKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEILL TSIDRDGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE SGGAGKMEHF LEAFLAGADA ALAASVFHFR EIDVRELKEY LKKHGVNVRL DATA SEQUENCE EGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 L N 3.754 124.961 121.223 -0.027 0.000 2.499 2 L HA 0.600 4.939 4.340 -0.002 0.000 0.273 2 L C -0.095 176.751 176.870 -0.039 0.000 1.195 2 L CA 0.748 55.572 54.840 -0.027 0.000 0.882 2 L CB 0.972 43.020 42.059 -0.019 0.000 1.133 2 L HN 0.698 nan 8.230 nan 0.000 0.483 3 A N 5.228 128.022 122.820 -0.042 0.000 2.316 3 A HA 0.465 4.784 4.320 -0.002 0.000 0.284 3 A C -0.168 177.375 177.584 -0.069 0.000 1.115 3 A CA -0.725 51.273 52.037 -0.065 0.000 0.812 3 A CB 0.273 19.237 19.000 -0.060 0.000 1.064 3 A HN 0.618 nan 8.150 nan 0.000 0.489 4 K N 1.624 121.939 120.400 -0.141 0.000 2.298 4 K HA 0.242 4.561 4.320 -0.002 0.000 0.280 4 K C -0.108 176.454 176.600 -0.062 0.000 1.032 4 K CA 0.201 56.386 56.287 -0.170 0.000 0.958 4 K CB 0.812 32.931 32.500 -0.637 0.000 0.978 4 K HN 0.685 nan 8.250 nan 0.000 0.472 5 R N 1.790 122.358 120.500 0.114 0.000 2.540 5 R HA 0.449 4.788 4.340 -0.002 0.000 0.287 5 R C 0.023 176.486 176.300 0.272 0.000 0.980 5 R CA -0.829 55.354 56.100 0.138 0.000 0.966 5 R CB 0.950 31.306 30.300 0.093 0.000 1.106 5 R HN 0.352 nan 8.270 nan 0.000 0.480 6 I N 4.426 125.099 120.570 0.171 0.000 2.328 6 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 6 I C -0.022 176.152 176.117 0.095 0.000 1.012 6 I CA -0.386 61.041 61.300 0.211 0.000 1.195 6 I CB 0.939 38.961 38.000 0.037 0.000 1.350 6 I HN 0.502 nan 8.210 nan 0.000 0.464 7 I N 4.942 125.626 120.570 0.191 0.000 2.441 7 I HA 0.583 4.752 4.170 -0.002 0.000 0.295 7 I C 0.295 176.504 176.117 0.153 0.000 0.994 7 I CA -0.769 60.588 61.300 0.095 0.000 1.144 7 I CB 2.157 40.204 38.000 0.078 0.000 1.314 7 I HN 0.577 nan 8.210 nan 0.000 0.445 8 A N 5.131 127.923 122.820 -0.047 0.000 2.271 8 A HA 0.497 4.816 4.320 -0.002 0.000 0.317 8 A C -0.658 176.854 177.584 -0.121 0.000 1.245 8 A CA -0.416 51.555 52.037 -0.110 0.000 0.857 8 A CB 1.075 19.649 19.000 -0.710 0.000 1.175 8 A HN 0.854 nan 8.150 nan 0.000 0.512 9 C N 3.871 123.155 119.300 -0.027 0.000 2.350 9 C HA 0.755 5.214 4.460 -0.002 0.000 0.348 9 C C -0.388 174.602 174.990 0.000 0.000 1.260 9 C CA -0.567 58.431 59.018 -0.034 0.000 1.966 9 C CB -0.664 27.088 27.740 0.020 0.000 2.380 9 C HN 0.737 nan 8.230 nan 0.000 0.535 10 L N 7.265 128.461 121.223 -0.044 0.000 2.377 10 L HA 0.401 4.739 4.340 -0.002 0.000 0.270 10 L C -0.319 176.627 176.870 0.127 0.000 0.991 10 L CA -0.195 54.675 54.840 0.051 0.000 0.851 10 L CB 0.827 42.895 42.059 0.016 0.000 1.218 10 L HN 0.720 nan 8.230 nan 0.000 0.420 11 N N 3.723 122.507 118.700 0.140 0.000 2.470 11 N HA 0.337 5.076 4.740 -0.002 0.000 0.268 11 N C -0.431 175.170 175.510 0.152 0.000 1.136 11 N CA -0.081 53.055 53.050 0.143 0.000 0.961 11 N CB 2.422 40.990 38.487 0.136 0.000 1.067 11 N HN 0.307 nan 8.380 nan 0.000 0.468 12 V N -0.529 119.474 119.914 0.149 0.000 2.914 12 V HA 0.658 4.777 4.120 -0.002 0.000 0.314 12 V C -0.452 175.683 176.094 0.069 0.000 1.084 12 V CA -0.937 61.434 62.300 0.119 0.000 0.963 12 V CB 2.432 34.339 31.823 0.141 0.000 1.025 12 V HN 0.571 nan 8.190 nan 0.000 0.432 13 K N 1.225 121.648 120.400 0.039 0.000 2.501 13 K HA 0.355 4.674 4.320 -0.002 0.000 0.252 13 K C -0.904 175.692 176.600 -0.006 0.000 0.934 13 K CA -0.425 55.866 56.287 0.006 0.000 0.797 13 K CB 1.615 34.109 32.500 -0.010 0.000 1.270 13 K HN 0.983 nan 8.250 nan 0.000 0.431 14 D N 3.013 123.402 120.400 -0.018 0.000 2.706 14 D HA -0.229 4.410 4.640 -0.002 0.000 0.230 14 D C 0.679 176.965 176.300 -0.022 0.000 1.184 14 D CA 1.802 55.788 54.000 -0.023 0.000 0.628 14 D CB -0.936 39.849 40.800 -0.025 0.000 1.019 14 D HN 1.085 nan 8.370 nan 0.000 0.415 15 G N -0.582 108.202 108.800 -0.026 0.000 2.205 15 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.261 15 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.261 15 G C 0.486 175.373 174.900 -0.022 0.000 0.980 15 G CA 0.658 45.736 45.100 -0.036 0.000 0.632 15 G HN 0.535 nan 8.290 nan 0.000 0.533 16 R N -0.752 119.748 120.500 -0.001 0.000 2.902 16 R HA 0.633 4.972 4.340 -0.002 0.000 0.258 16 R C -0.151 176.178 176.300 0.048 0.000 1.071 16 R CA -0.738 55.372 56.100 0.017 0.000 1.024 16 R CB 1.908 32.215 30.300 0.011 0.000 1.184 16 R HN 0.072 nan 8.270 nan 0.000 0.492 17 V N 2.664 122.618 119.914 0.067 0.000 2.498 17 V HA 0.226 4.345 4.120 -0.002 0.000 0.279 17 V C 0.157 176.313 176.094 0.102 0.000 1.048 17 V CA -0.435 61.928 62.300 0.105 0.000 0.967 17 V CB 1.124 33.020 31.823 0.122 0.000 0.988 17 V HN 0.520 nan 8.190 nan 0.000 0.473 18 V N 2.297 122.280 119.914 0.114 0.000 2.769 18 V HA 0.845 4.963 4.120 -0.002 0.000 0.312 18 V C -0.614 175.559 176.094 0.132 0.000 1.061 18 V CA -0.984 61.376 62.300 0.100 0.000 0.931 18 V CB 1.788 33.657 31.823 0.077 0.000 1.010 18 V HN 0.904 nan 8.190 nan 0.000 0.433 19 K N 2.045 122.512 120.400 0.112 0.000 2.619 19 K HA 0.730 5.049 4.320 -0.002 0.000 0.251 19 K C -0.344 176.314 176.600 0.097 0.000 0.987 19 K CA 0.252 56.616 56.287 0.129 0.000 0.844 19 K CB 1.573 34.158 32.500 0.140 0.000 1.237 19 K HN 1.278 nan 8.250 nan 0.000 0.447 20 G N 0.390 109.258 108.800 0.113 0.000 2.933 20 G HA2 0.254 4.213 3.960 -0.002 0.000 0.203 20 G HA3 0.254 4.213 3.960 -0.002 0.000 0.203 20 G C -0.345 174.614 174.900 0.098 0.000 1.170 20 G CA -0.306 44.852 45.100 0.097 0.000 0.880 20 G HN 0.338 nan 8.290 nan 0.000 0.573 21 T N 0.557 115.160 114.554 0.082 0.000 3.043 21 T HA 0.382 4.731 4.350 -0.002 0.000 0.272 21 T C 0.230 174.960 174.700 0.050 0.000 0.990 21 T CA 0.086 62.221 62.100 0.059 0.000 0.897 21 T CB -0.137 68.754 68.868 0.040 0.000 1.111 21 T HN 0.516 nan 8.240 nan 0.000 0.529 22 N N -1.026 117.727 118.700 0.089 0.000 3.644 22 N HA 0.062 4.801 4.740 -0.002 0.000 0.259 22 N C -0.409 175.252 175.510 0.252 0.000 1.323 22 N CA -0.448 52.657 53.050 0.090 0.000 0.772 22 N CB -0.415 38.067 38.487 -0.008 0.000 1.574 22 N HN -0.022 nan 8.380 nan 0.000 0.387 23 F N 1.431 121.400 119.950 0.032 0.000 2.161 23 F HA -0.223 4.303 4.527 -0.002 0.000 0.300 23 F C 2.570 178.386 175.800 0.025 0.000 1.089 23 F CA 1.674 59.692 58.000 0.031 0.000 1.282 23 F CB -0.550 38.468 39.000 0.030 0.000 1.010 23 F HN 0.763 nan 8.300 nan 0.000 0.485 24 E N 1.166 121.492 120.200 0.210 0.000 2.476 24 E HA -0.440 3.909 4.350 -0.002 0.000 0.236 24 E C 1.086 177.746 176.600 0.100 0.000 0.891 24 E CA 2.273 58.742 56.400 0.115 0.000 1.021 24 E CB -1.770 27.972 29.700 0.070 0.000 1.055 24 E HN 0.555 nan 8.360 nan 0.000 0.533 25 N N -0.114 118.634 118.700 0.081 0.000 2.610 25 N HA 0.512 5.251 4.740 -0.002 0.000 0.309 25 N C 0.154 175.703 175.510 0.065 0.000 1.536 25 N CA 0.288 53.374 53.050 0.060 0.000 0.954 25 N CB 0.274 38.787 38.487 0.042 0.000 1.310 25 N HN 0.604 nan 8.380 nan 0.000 0.502 26 L N 0.940 122.216 121.223 0.088 0.000 2.700 26 L HA 0.217 4.556 4.340 -0.002 0.000 0.272 26 L C 0.494 177.393 176.870 0.049 0.000 1.176 26 L CA 0.451 55.342 54.840 0.085 0.000 0.961 26 L CB -0.303 41.811 42.059 0.091 0.000 1.249 26 L HN 0.469 nan 8.230 nan 0.000 0.487 27 R N 2.733 123.259 120.500 0.044 0.000 2.758 27 R HA 0.362 4.701 4.340 -0.002 0.000 0.265 27 R C -0.563 175.751 176.300 0.023 0.000 1.016 27 R CA -0.757 55.357 56.100 0.023 0.000 1.040 27 R CB 0.851 31.156 30.300 0.009 0.000 1.152 27 R HN 0.563 nan 8.270 nan 0.000 0.503 28 D N -0.011 120.395 120.400 0.010 0.000 2.325 28 D HA 0.075 4.714 4.640 -0.002 0.000 0.251 28 D C -0.579 175.726 176.300 0.009 0.000 1.196 28 D CA 0.302 54.310 54.000 0.013 0.000 0.866 28 D CB 0.911 41.712 40.800 0.003 0.000 1.101 28 D HN 0.375 nan 8.370 nan 0.000 0.476 29 S N 2.013 117.737 115.700 0.040 0.000 2.588 29 S HA 0.495 4.964 4.470 -0.002 0.000 0.245 29 S C 0.555 175.208 174.600 0.088 0.000 1.021 29 S CA -0.102 58.129 58.200 0.052 0.000 1.006 29 S CB 0.565 63.837 63.200 0.120 0.000 0.830 29 S HN 0.862 nan 8.310 nan 0.000 0.468 30 G N 1.700 110.527 108.800 0.046 0.000 2.434 30 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.671 30 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.671 30 G C -1.473 173.444 174.900 0.027 0.000 1.280 30 G CA -0.951 44.169 45.100 0.033 0.000 0.975 30 G HN 0.287 nan 8.290 nan 0.000 0.510 31 D N 0.984 121.389 120.400 0.008 0.000 2.316 31 D HA 0.535 5.174 4.640 -0.002 0.000 0.245 31 D C 0.110 176.418 176.300 0.013 0.000 1.171 31 D CA -1.335 52.666 54.000 0.001 0.000 0.856 31 D CB 1.446 42.237 40.800 -0.015 0.000 1.090 31 D HN 0.133 nan 8.370 nan 0.000 0.476 32 P HA -0.232 nan 4.420 nan 0.000 0.215 32 P C 1.427 178.779 177.300 0.086 0.000 1.157 32 P CA 0.890 64.049 63.100 0.097 0.000 0.874 32 P CB 0.199 31.929 31.700 0.049 0.000 0.790 33 V N 0.666 120.574 119.914 -0.009 0.000 2.237 33 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 33 V C 2.738 178.836 176.094 0.008 0.000 1.046 33 V CA 2.330 64.616 62.300 -0.023 0.000 1.007 33 V CB -1.604 30.183 31.823 -0.060 0.000 0.638 33 V HN 0.076 nan 8.190 nan 0.000 0.445 34 E N -0.153 120.044 120.200 -0.005 0.000 2.160 34 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 34 E C 1.854 178.453 176.600 -0.002 0.000 0.991 34 E CA 0.898 57.296 56.400 -0.004 0.000 0.810 34 E CB -0.311 29.376 29.700 -0.021 0.000 0.742 34 E HN 0.437 nan 8.360 nan 0.000 0.466 35 L N -0.744 120.461 121.223 -0.031 0.000 2.156 35 L HA 0.109 4.448 4.340 -0.002 0.000 0.208 35 L C 2.000 178.762 176.870 -0.180 0.000 1.095 35 L CA 1.975 56.734 54.840 -0.135 0.000 0.770 35 L CB -0.781 41.165 42.059 -0.189 0.000 0.914 35 L HN 0.177 nan 8.230 nan 0.000 0.439 36 G N -0.887 107.918 108.800 0.008 0.000 2.408 36 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 36 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 36 G C 1.703 176.651 174.900 0.079 0.000 1.150 36 G CA 0.594 45.759 45.100 0.108 0.000 0.776 36 G HN 0.361 nan 8.290 nan 0.000 0.542 37 K N -0.663 119.773 120.400 0.060 0.000 2.211 37 K HA 0.015 4.334 4.320 -0.002 0.000 0.203 37 K C 2.017 178.667 176.600 0.083 0.000 1.050 37 K CA 0.766 57.090 56.287 0.061 0.000 0.945 37 K CB -0.209 32.322 32.500 0.052 0.000 0.732 37 K HN 0.347 nan 8.250 nan 0.000 0.451 38 F N 0.068 119.972 119.950 -0.078 0.000 2.234 38 F HA -0.127 4.399 4.527 -0.001 0.000 0.296 38 F C 1.586 177.379 175.800 -0.011 0.000 1.089 38 F CA 1.098 59.048 58.000 -0.083 0.000 1.343 38 F CB -0.199 38.700 39.000 -0.168 0.000 1.040 38 F HN -0.042 nan 8.300 nan 0.000 0.498 39 Y N -0.047 120.095 120.300 -0.264 0.000 2.293 39 Y HA -0.118 4.431 4.550 -0.002 0.000 0.291 39 Y C 3.037 178.759 175.900 -0.297 0.000 1.137 39 Y CA 1.147 59.024 58.100 -0.371 0.000 1.202 39 Y CB -1.394 36.953 38.460 -0.189 0.000 0.990 39 Y HN 0.216 nan 8.280 nan 0.000 0.537 40 S N -0.574 115.120 115.700 -0.010 0.000 2.489 40 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 40 S C 1.741 176.304 174.600 -0.062 0.000 0.995 40 S CA 0.915 59.098 58.200 -0.028 0.000 0.934 40 S CB -0.111 63.099 63.200 0.016 0.000 0.771 40 S HN 0.539 nan 8.310 nan 0.000 0.522 41 E N 0.558 120.702 120.200 -0.094 0.000 2.170 41 E HA 0.065 4.414 4.350 -0.002 0.000 0.191 41 E C 1.829 178.357 176.600 -0.120 0.000 0.981 41 E CA 1.118 57.474 56.400 -0.074 0.000 0.830 41 E CB -0.038 29.655 29.700 -0.012 0.000 0.775 41 E HN 0.825 nan 8.360 nan 0.000 0.470 42 I N -4.137 116.293 120.570 -0.234 0.000 3.419 42 I HA 0.326 4.495 4.170 -0.002 0.000 0.286 42 I C 1.327 177.335 176.117 -0.182 0.000 1.268 42 I CA 0.748 61.916 61.300 -0.220 0.000 1.414 42 I CB 0.536 38.331 38.000 -0.342 0.000 1.074 42 I HN 0.115 nan 8.210 nan 0.000 0.457 43 G N 1.552 110.247 108.800 -0.175 0.000 2.227 43 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.168 43 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.168 43 G C 0.028 174.813 174.900 -0.192 0.000 1.006 43 G CA -0.429 44.577 45.100 -0.156 0.000 0.684 43 G HN 0.173 nan 8.290 nan 0.000 0.489 44 I N 2.226 122.647 120.570 -0.249 0.000 2.710 44 I HA 0.119 4.288 4.170 -0.002 0.000 0.286 44 I C 0.939 176.968 176.117 -0.147 0.000 1.181 44 I CA 0.284 61.413 61.300 -0.285 0.000 1.430 44 I CB 0.703 38.481 38.000 -0.371 0.000 1.367 44 I HN 0.108 nan 8.210 nan 0.000 0.577 45 D N 4.788 125.122 120.400 -0.110 0.000 2.271 45 D HA 0.061 4.700 4.640 -0.002 0.000 0.206 45 D C 0.412 176.701 176.300 -0.018 0.000 0.967 45 D CA 0.853 54.824 54.000 -0.048 0.000 0.867 45 D CB 0.816 41.601 40.800 -0.026 0.000 0.960 45 D HN 0.606 nan 8.370 nan 0.000 0.509 46 E N -0.409 119.775 120.200 -0.026 0.000 2.423 46 E HA 0.476 4.825 4.350 -0.002 0.000 0.280 46 E C -1.177 175.410 176.600 -0.021 0.000 1.030 46 E CA -0.592 55.813 56.400 0.008 0.000 0.812 46 E CB 2.481 32.195 29.700 0.023 0.000 1.313 46 E HN -0.141 nan 8.360 nan 0.000 0.456 47 L N 1.188 122.419 121.223 0.014 0.000 2.362 47 L HA 0.635 4.974 4.340 -0.002 0.000 0.271 47 L C -0.989 175.828 176.870 -0.088 0.000 1.002 47 L CA -1.078 53.700 54.840 -0.104 0.000 0.818 47 L CB 2.001 43.962 42.059 -0.164 0.000 1.298 47 L HN 0.208 nan 8.230 nan 0.000 0.420 48 V N 2.679 122.477 119.914 -0.193 0.000 2.407 48 V HA 0.391 4.510 4.120 -0.002 0.000 0.291 48 V C -0.789 175.198 176.094 -0.179 0.000 1.018 48 V CA -0.359 61.895 62.300 -0.076 0.000 0.842 48 V CB 1.468 33.285 31.823 -0.010 0.000 0.996 48 V HN 0.374 nan 8.190 nan 0.000 0.426 49 F N 5.528 125.553 119.950 0.125 0.000 2.371 49 F HA 0.552 5.078 4.527 -0.002 0.000 0.363 49 F C -0.137 175.710 175.800 0.078 0.000 1.122 49 F CA -0.631 57.426 58.000 0.095 0.000 1.129 49 F CB 1.380 40.434 39.000 0.089 0.000 1.173 49 F HN 0.222 nan 8.300 nan 0.000 0.489 50 L N 4.561 125.912 121.223 0.214 0.000 2.277 50 L HA 0.284 4.623 4.340 -0.002 0.000 0.284 50 L C -0.162 176.790 176.870 0.136 0.000 1.028 50 L CA -0.404 54.524 54.840 0.148 0.000 0.835 50 L CB 0.720 42.845 42.059 0.111 0.000 1.215 50 L HN 0.493 nan 8.230 nan 0.000 0.425 51 D N 4.054 124.519 120.400 0.109 0.000 2.175 51 D HA 0.312 4.951 4.640 -0.002 0.000 0.248 51 D C 0.491 176.823 176.300 0.053 0.000 1.047 51 D CA -0.300 53.745 54.000 0.074 0.000 0.883 51 D CB 1.529 42.357 40.800 0.047 0.000 1.180 51 D HN 0.577 nan 8.370 nan 0.000 0.438 52 I N -0.281 120.313 120.570 0.040 0.000 3.966 52 I HA 0.175 4.344 4.170 -0.002 0.000 0.324 52 I C 0.319 176.420 176.117 -0.026 0.000 1.517 52 I CA -0.626 60.689 61.300 0.025 0.000 1.117 52 I CB 0.436 38.464 38.000 0.047 0.000 1.190 52 I HN 0.022 nan 8.210 nan 0.000 0.466 53 T N 2.225 116.767 114.554 -0.020 0.000 2.923 53 T HA 0.015 4.364 4.350 -0.002 0.000 0.320 53 T C 1.743 176.417 174.700 -0.043 0.000 1.074 53 T CA 0.974 63.053 62.100 -0.035 0.000 1.131 53 T CB 1.061 69.914 68.868 -0.024 0.000 1.058 53 T HN 0.576 nan 8.240 nan 0.000 0.535 54 A N 3.314 126.102 122.820 -0.053 0.000 1.861 54 A HA -0.257 4.062 4.320 -0.002 0.000 0.248 54 A C 2.098 179.669 177.584 -0.021 0.000 2.075 54 A CA 3.192 55.200 52.037 -0.048 0.000 0.818 54 A CB -0.938 18.042 19.000 -0.034 0.000 0.844 54 A HN 0.950 nan 8.150 nan 0.000 0.498 55 S N -5.051 110.646 115.700 -0.005 0.000 7.267 55 S HA -0.132 4.337 4.470 -0.002 0.000 0.045 55 S C 1.331 175.941 174.600 0.017 0.000 1.477 55 S CA 1.208 59.417 58.200 0.016 0.000 1.048 55 S CB -1.408 61.812 63.200 0.034 0.000 1.109 55 S HN 1.581 nan 8.310 nan 0.000 0.538 56 V N 1.857 121.781 119.914 0.016 0.000 2.392 56 V HA -0.010 4.109 4.120 -0.002 0.000 0.249 56 V C 1.589 177.687 176.094 0.007 0.000 1.059 56 V CA 2.418 64.727 62.300 0.015 0.000 1.051 56 V CB -0.556 31.275 31.823 0.013 0.000 0.658 56 V HN 0.461 nan 8.190 nan 0.000 0.455 57 E N 0.493 120.693 120.200 -0.001 0.000 2.478 57 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 57 E C 1.970 178.562 176.600 -0.013 0.000 1.045 57 E CA 0.806 57.201 56.400 -0.008 0.000 0.868 57 E CB 0.132 29.825 29.700 -0.013 0.000 0.885 57 E HN 0.837 nan 8.360 nan 0.000 0.505 58 K N 1.495 121.889 120.400 -0.011 0.000 2.044 58 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 58 K C 2.138 178.723 176.600 -0.026 0.000 1.049 58 K CA 1.612 57.888 56.287 -0.019 0.000 0.927 58 K CB -0.005 32.483 32.500 -0.020 0.000 0.713 58 K HN -0.099 nan 8.250 nan 0.000 0.443 59 R N -0.193 120.295 120.500 -0.020 0.000 2.115 59 R HA -0.091 4.248 4.340 -0.002 0.000 0.230 59 R C 2.429 178.716 176.300 -0.023 0.000 1.111 59 R CA 1.977 58.063 56.100 -0.023 0.000 0.976 59 R CB -0.084 30.208 30.300 -0.012 0.000 0.870 59 R HN 0.274 nan 8.270 nan 0.000 0.445 60 K N -0.800 119.589 120.400 -0.019 0.000 2.262 60 K HA 0.040 4.359 4.320 -0.002 0.000 0.200 60 K C 1.823 178.407 176.600 -0.027 0.000 1.049 60 K CA 1.356 57.631 56.287 -0.020 0.000 0.979 60 K CB -0.743 31.748 32.500 -0.014 0.000 0.773 60 K HN 0.249 nan 8.250 nan 0.000 0.474 61 T N 1.019 115.555 114.554 -0.029 0.000 2.904 61 T HA -0.000 4.349 4.350 -0.002 0.000 0.267 61 T C 2.107 176.779 174.700 -0.046 0.000 1.059 61 T CA 1.345 63.424 62.100 -0.035 0.000 1.137 61 T CB -0.206 68.643 68.868 -0.031 0.000 0.879 61 T HN 0.389 nan 8.240 nan 0.000 0.467 62 M N 0.489 120.064 119.600 -0.042 0.000 2.200 62 M HA 0.077 4.556 4.480 -0.002 0.000 0.265 62 M C 2.085 178.353 176.300 -0.053 0.000 1.066 62 M CA 1.307 56.578 55.300 -0.047 0.000 1.127 62 M CB -0.457 32.121 32.600 -0.037 0.000 1.379 62 M HN 0.201 nan 8.290 nan 0.000 0.420 63 L N -0.395 120.802 121.223 -0.044 0.000 2.046 63 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 63 L C 2.390 179.232 176.870 -0.047 0.000 1.077 63 L CA 1.367 56.183 54.840 -0.040 0.000 0.747 63 L CB -0.741 41.300 42.059 -0.032 0.000 0.896 63 L HN 0.386 nan 8.230 nan 0.000 0.432 64 E N 0.447 120.615 120.200 -0.053 0.000 2.077 64 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 64 E C 2.211 178.755 176.600 -0.094 0.000 0.989 64 E CA 1.054 57.418 56.400 -0.060 0.000 0.800 64 E CB 0.030 29.699 29.700 -0.053 0.000 0.746 64 E HN 0.260 nan 8.360 nan 0.000 0.452 65 L N 0.313 121.464 121.223 -0.120 0.000 1.994 65 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 65 L C 2.287 179.000 176.870 -0.262 0.000 1.071 65 L CA 1.453 56.167 54.840 -0.209 0.000 0.745 65 L CB -0.620 41.303 42.059 -0.227 0.000 0.892 65 L HN 0.026 nan 8.230 nan 0.000 0.431 66 V N 0.082 119.901 119.914 -0.158 0.000 2.252 66 V HA -0.374 3.745 4.120 -0.002 0.000 0.249 66 V C 2.614 178.676 176.094 -0.054 0.000 1.056 66 V CA 2.252 64.520 62.300 -0.053 0.000 1.022 66 V CB -0.795 31.069 31.823 0.068 0.000 0.641 66 V HN 0.668 nan 8.190 nan 0.000 0.445 67 E N -0.094 120.079 120.200 -0.046 0.000 2.058 67 E HA -0.274 4.074 4.350 -0.002 0.000 0.194 67 E C 2.291 178.850 176.600 -0.069 0.000 0.997 67 E CA 1.367 57.747 56.400 -0.034 0.000 0.801 67 E CB -0.040 29.642 29.700 -0.030 0.000 0.746 67 E HN 0.426 nan 8.360 nan 0.000 0.450 68 K N 0.254 120.588 120.400 -0.110 0.000 2.063 68 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 68 K C 2.231 178.738 176.600 -0.157 0.000 1.048 68 K CA 1.041 57.256 56.287 -0.119 0.000 0.928 68 K CB -0.458 31.963 32.500 -0.132 0.000 0.713 68 K HN 0.151 nan 8.250 nan 0.000 0.442 69 V N 1.455 121.208 119.914 -0.268 0.000 2.323 69 V HA -0.175 3.944 4.120 -0.002 0.000 0.244 69 V C 2.453 178.408 176.094 -0.231 0.000 1.041 69 V CA 1.787 63.865 62.300 -0.371 0.000 1.025 69 V CB -0.779 30.547 31.823 -0.829 0.000 0.656 69 V HN 0.274 nan 8.190 nan 0.000 0.451 70 A N 0.654 123.406 122.820 -0.114 0.000 2.032 70 A HA -0.252 4.067 4.320 -0.002 0.000 0.221 70 A C 2.022 179.632 177.584 0.043 0.000 1.165 70 A CA 1.938 54.025 52.037 0.082 0.000 0.645 70 A CB -0.451 18.645 19.000 0.159 0.000 0.807 70 A HN 0.785 nan 8.150 nan 0.000 0.453 71 E N -1.088 119.110 120.200 -0.003 0.000 2.478 71 E HA -0.021 4.328 4.350 -0.002 0.000 0.194 71 E C 1.413 178.012 176.600 -0.001 0.000 1.045 71 E CA 0.616 57.017 56.400 0.002 0.000 0.868 71 E CB -0.016 29.679 29.700 -0.008 0.000 0.885 71 E HN 0.762 nan 8.360 nan 0.000 0.505 72 Q N -0.069 119.724 119.800 -0.012 0.000 2.254 72 Q HA 0.165 4.504 4.340 -0.002 0.000 0.259 72 Q C 0.222 176.228 176.000 0.010 0.000 0.815 72 Q CA -0.194 55.606 55.803 -0.004 0.000 0.961 72 Q CB 1.131 29.859 28.738 -0.017 0.000 1.140 72 Q HN 0.160 nan 8.270 nan 0.000 0.502 73 I N 2.585 123.162 120.570 0.010 0.000 2.519 73 I HA 0.011 4.180 4.170 -0.002 0.000 0.287 73 I C 0.304 176.469 176.117 0.080 0.000 1.047 73 I CA 0.295 61.621 61.300 0.044 0.000 1.381 73 I CB 0.786 38.805 38.000 0.031 0.000 1.417 73 I HN 0.207 nan 8.210 nan 0.000 0.540 74 D N 4.408 124.853 120.400 0.075 0.000 2.501 74 D HA 0.235 4.874 4.640 -0.002 0.000 0.224 74 D C 0.007 176.353 176.300 0.076 0.000 1.202 74 D CA -0.093 53.949 54.000 0.069 0.000 0.829 74 D CB -0.024 40.802 40.800 0.043 0.000 1.023 74 D HN 0.502 nan 8.370 nan 0.000 0.499 75 I N -4.694 115.942 120.570 0.111 0.000 3.074 75 I HA 0.698 4.867 4.170 -0.002 0.000 0.310 75 I C -2.896 173.328 176.117 0.179 0.000 1.153 75 I CA -2.931 58.432 61.300 0.105 0.000 0.993 75 I CB 1.918 39.961 38.000 0.072 0.000 1.237 75 I HN -0.416 nan 8.210 nan 0.000 0.443 76 P HA 0.309 nan 4.420 nan 0.000 0.271 76 P C -1.276 176.169 177.300 0.241 0.000 1.218 76 P CA 0.196 63.372 63.100 0.127 0.000 0.780 76 P CB 0.216 31.939 31.700 0.038 0.000 0.901 77 F N -1.758 118.234 119.950 0.069 0.000 2.619 77 F HA 0.689 5.214 4.527 -0.002 0.000 0.308 77 F C -1.006 174.856 175.800 0.103 0.000 1.097 77 F CA -0.751 57.314 58.000 0.109 0.000 0.953 77 F CB 0.971 40.129 39.000 0.263 0.000 1.287 77 F HN 0.041 nan 8.300 nan 0.000 0.446 78 T N 2.567 117.256 114.554 0.224 0.000 2.925 78 T HA 0.744 5.093 4.350 -0.002 0.000 0.285 78 T C -0.941 173.935 174.700 0.293 0.000 1.021 78 T CA -0.654 61.513 62.100 0.111 0.000 1.042 78 T CB 1.997 70.902 68.868 0.060 0.000 1.037 78 T HN 0.589 nan 8.240 nan 0.000 0.481 79 V N 1.055 121.080 119.914 0.185 0.000 2.735 79 V HA 0.960 5.079 4.120 -0.002 0.000 0.310 79 V C 0.363 176.519 176.094 0.103 0.000 1.061 79 V CA -0.471 61.961 62.300 0.219 0.000 0.913 79 V CB 1.885 33.824 31.823 0.193 0.000 1.005 79 V HN 1.163 nan 8.190 nan 0.000 0.428 80 G N 1.028 109.890 108.800 0.103 0.000 2.495 80 G HA2 0.702 4.661 3.960 -0.002 0.000 0.294 80 G HA3 0.702 4.661 3.960 -0.002 0.000 0.294 80 G C -0.299 174.627 174.900 0.042 0.000 1.397 80 G CA 0.154 45.285 45.100 0.051 0.000 0.790 80 G HN 1.767 nan 8.290 nan 0.000 0.486 81 G N -1.706 107.101 108.800 0.012 0.000 3.035 81 G HA2 0.541 4.500 3.960 -0.002 0.000 0.674 81 G HA3 0.541 4.500 3.960 -0.002 0.000 0.674 81 G C 1.149 176.008 174.900 -0.069 0.000 1.159 81 G CA 1.035 46.138 45.100 0.006 0.000 1.098 81 G HN 2.799 nan 8.290 nan 0.000 0.473 82 G N 0.105 108.809 108.800 -0.161 0.000 2.132 82 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.234 82 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.234 82 G C 0.416 174.924 174.900 -0.654 0.000 0.989 82 G CA 0.234 45.059 45.100 -0.457 0.000 0.676 82 G HN 1.564 nan 8.290 nan 0.000 0.522 83 I N 1.735 122.081 120.570 -0.374 0.000 2.281 83 I HA 0.285 4.454 4.170 -0.002 0.000 0.293 83 I C 1.044 177.089 176.117 -0.120 0.000 1.085 83 I CA -0.792 60.380 61.300 -0.213 0.000 1.257 83 I CB 0.558 38.508 38.000 -0.084 0.000 1.430 83 I HN 0.063 nan 8.210 nan 0.000 0.489 84 H N 3.535 122.620 119.070 0.024 0.000 2.586 84 H HA 0.211 4.765 4.556 -0.002 0.000 0.273 84 H C -0.463 174.900 175.328 0.057 0.000 0.997 84 H CA -0.162 55.907 56.048 0.035 0.000 1.177 84 H CB -0.097 29.684 29.762 0.033 0.000 1.471 84 H HN 0.679 nan 8.280 nan 0.000 0.538 85 D N -2.878 117.618 120.400 0.161 0.000 2.692 85 D HA -0.012 4.627 4.640 -0.002 0.000 0.290 85 D C 0.434 176.828 176.300 0.158 0.000 1.281 85 D CA -0.838 53.262 54.000 0.167 0.000 0.804 85 D CB 0.099 40.995 40.800 0.161 0.000 1.331 85 D HN -0.168 nan 8.370 nan 0.000 0.432 86 F N 0.674 120.672 119.950 0.080 0.000 2.134 86 F HA -0.062 4.464 4.527 -0.002 0.000 0.299 86 F C 1.909 177.764 175.800 0.092 0.000 1.097 86 F CA 1.766 59.822 58.000 0.093 0.000 1.264 86 F CB -0.013 39.042 39.000 0.092 0.000 1.001 86 F HN 0.374 nan 8.300 nan 0.000 0.479 87 E N 0.068 120.340 120.200 0.121 0.000 2.012 87 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 87 E C 2.291 178.844 176.600 -0.077 0.000 1.007 87 E CA 2.449 58.869 56.400 0.033 0.000 0.816 87 E CB -1.148 28.609 29.700 0.095 0.000 0.762 87 E HN 0.348 nan 8.360 nan 0.000 0.451 88 T N 0.867 115.397 114.554 -0.039 0.000 2.685 88 T HA -0.269 4.080 4.350 -0.002 0.000 0.268 88 T C 1.898 176.519 174.700 -0.133 0.000 1.034 88 T CA 1.797 63.857 62.100 -0.066 0.000 1.149 88 T CB -0.573 68.269 68.868 -0.044 0.000 0.860 88 T HN 0.308 nan 8.240 nan 0.000 0.449 89 A N 1.120 123.832 122.820 -0.180 0.000 1.877 89 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 89 A C 2.601 179.943 177.584 -0.402 0.000 1.186 89 A CA 2.124 54.005 52.037 -0.259 0.000 0.620 89 A CB -1.175 17.683 19.000 -0.236 0.000 0.822 89 A HN 0.468 nan 8.150 nan 0.000 0.443 90 S N -0.320 115.090 115.700 -0.484 0.000 2.399 90 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 90 S C 1.788 176.245 174.600 -0.238 0.000 1.022 90 S CA 1.669 59.627 58.200 -0.404 0.000 0.983 90 S CB -0.411 62.625 63.200 -0.273 0.000 0.803 90 S HN 0.676 nan 8.310 nan 0.000 0.480 91 E N 0.467 120.564 120.200 -0.173 0.000 2.158 91 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 91 E C 2.073 178.602 176.600 -0.119 0.000 0.982 91 E CA 0.898 57.238 56.400 -0.100 0.000 0.823 91 E CB -0.204 29.459 29.700 -0.062 0.000 0.766 91 E HN 0.483 nan 8.360 nan 0.000 0.468 92 L N 0.764 121.892 121.223 -0.158 0.000 2.072 92 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 92 L C 2.413 179.172 176.870 -0.185 0.000 1.079 92 L CA 0.919 55.678 54.840 -0.135 0.000 0.752 92 L CB -0.268 41.715 42.059 -0.127 0.000 0.906 92 L HN 0.125 nan 8.230 nan 0.000 0.436 93 I N -0.556 119.817 120.570 -0.329 0.000 2.233 93 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 93 I C 2.373 178.326 176.117 -0.273 0.000 1.093 93 I CA 1.200 62.246 61.300 -0.423 0.000 1.380 93 I CB -0.182 37.292 38.000 -0.878 0.000 1.067 93 I HN 0.193 nan 8.210 nan 0.000 0.413 94 L N 0.371 121.469 121.223 -0.208 0.000 2.141 94 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 94 L C 2.651 179.499 176.870 -0.037 0.000 1.094 94 L CA 0.822 55.632 54.840 -0.051 0.000 0.763 94 L CB -0.376 41.694 42.059 0.018 0.000 0.908 94 L HN 0.188 nan 8.230 nan 0.000 0.437 95 R N 0.286 120.753 120.500 -0.055 0.000 2.189 95 R HA -0.072 4.267 4.340 -0.002 0.000 0.223 95 R C 1.258 177.563 176.300 0.009 0.000 1.092 95 R CA 1.326 57.413 56.100 -0.020 0.000 0.989 95 R CB -0.143 30.143 30.300 -0.023 0.000 0.876 95 R HN 0.371 nan 8.270 nan 0.000 0.457 96 G N -3.178 105.617 108.800 -0.009 0.000 2.935 96 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.213 96 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.213 96 G C -0.097 174.776 174.900 -0.043 0.000 0.984 96 G CA -0.154 44.971 45.100 0.040 0.000 0.790 96 G HN 0.500 nan 8.290 nan 0.000 0.538 97 A N 0.707 123.425 122.820 -0.171 0.000 2.462 97 A HA 0.538 4.857 4.320 -0.002 0.000 0.243 97 A C 1.084 178.318 177.584 -0.584 0.000 1.076 97 A CA 0.814 52.500 52.037 -0.585 0.000 0.773 97 A CB 0.330 19.161 19.000 -0.283 0.000 1.010 97 A HN 0.160 nan 8.150 nan 0.000 0.493 98 D N 0.830 120.755 120.400 -0.792 0.000 2.183 98 D HA 0.045 4.684 4.640 -0.002 0.000 0.205 98 D C 0.192 176.321 176.300 -0.286 0.000 0.962 98 D CA 1.332 55.076 54.000 -0.426 0.000 0.849 98 D CB 0.251 40.832 40.800 -0.366 0.000 0.978 98 D HN 0.616 nan 8.370 nan 0.000 0.488 99 K N 0.103 120.333 120.400 -0.284 0.000 2.536 99 K HA 0.467 4.786 4.320 -0.002 0.000 0.269 99 K C -0.868 175.648 176.600 -0.139 0.000 0.965 99 K CA -0.793 55.393 56.287 -0.168 0.000 0.860 99 K CB 3.370 35.812 32.500 -0.096 0.000 1.423 99 K HN -0.190 nan 8.250 nan 0.000 0.438 100 V N -2.199 117.653 119.914 -0.105 0.000 2.815 100 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 100 V C -0.542 175.539 176.094 -0.022 0.000 1.064 100 V CA -0.689 61.569 62.300 -0.069 0.000 0.952 100 V CB 1.777 33.539 31.823 -0.101 0.000 1.020 100 V HN 0.700 nan 8.190 nan 0.000 0.439 101 S N 3.407 119.110 115.700 0.005 0.000 2.519 101 S HA 0.804 5.273 4.470 -0.002 0.000 0.309 101 S C -0.645 173.975 174.600 0.034 0.000 1.100 101 S CA -0.732 57.483 58.200 0.026 0.000 1.059 101 S CB 0.632 63.857 63.200 0.041 0.000 1.008 101 S HN 1.075 nan 8.310 nan 0.000 0.478 102 I N 2.969 123.570 120.570 0.053 0.000 2.545 102 I HA 0.594 4.763 4.170 -0.002 0.000 0.292 102 I C -0.007 176.174 176.117 0.108 0.000 1.040 102 I CA -0.830 60.517 61.300 0.077 0.000 1.068 102 I CB 2.016 40.071 38.000 0.091 0.000 1.251 102 I HN 0.750 nan 8.210 nan 0.000 0.424 103 N N 2.683 121.450 118.700 0.112 0.000 3.419 103 N HA 0.038 4.777 4.740 -0.002 0.000 0.224 103 N C 1.127 176.695 175.510 0.097 0.000 1.114 103 N CA 0.322 53.449 53.050 0.128 0.000 1.144 103 N CB 0.782 39.327 38.487 0.098 0.000 1.459 103 N HN 0.683 nan 8.380 nan 0.000 0.632 104 T N 0.553 115.116 114.554 0.015 0.000 2.720 104 T HA -0.083 4.266 4.350 -0.002 0.000 0.268 104 T C 1.687 176.349 174.700 -0.063 0.000 1.037 104 T CA 1.548 63.579 62.100 -0.115 0.000 1.144 104 T CB -0.430 68.240 68.868 -0.329 0.000 0.864 104 T HN 0.471 nan 8.240 nan 0.000 0.444 105 A N 0.551 123.402 122.820 0.053 0.000 2.119 105 A HA 0.445 4.764 4.320 -0.002 0.000 0.216 105 A C 2.431 180.081 177.584 0.109 0.000 1.152 105 A CA 1.283 53.369 52.037 0.082 0.000 0.708 105 A CB -0.556 18.580 19.000 0.227 0.000 0.805 105 A HN 0.489 nan 8.150 nan 0.000 0.460 106 A N -0.611 122.298 122.820 0.148 0.000 1.903 106 A HA 0.142 4.461 4.320 -0.002 0.000 0.213 106 A C 2.081 179.836 177.584 0.284 0.000 1.185 106 A CA 1.361 53.540 52.037 0.237 0.000 0.628 106 A CB -0.622 18.556 19.000 0.297 0.000 0.830 106 A HN 0.294 nan 8.150 nan 0.000 0.446 107 V N 0.558 120.551 119.914 0.132 0.000 2.427 107 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 107 V C 2.278 178.287 176.094 -0.141 0.000 1.051 107 V CA 2.179 64.353 62.300 -0.211 0.000 1.048 107 V CB -0.795 30.794 31.823 -0.390 0.000 0.666 107 V HN 0.625 nan 8.190 nan 0.000 0.456 108 E N 0.145 120.314 120.200 -0.050 0.000 2.216 108 E HA -0.052 4.297 4.350 -0.002 0.000 0.192 108 E C 1.109 177.720 176.600 0.019 0.000 0.988 108 E CA 0.590 56.974 56.400 -0.027 0.000 0.834 108 E CB 0.059 29.748 29.700 -0.019 0.000 0.772 108 E HN 0.637 nan 8.360 nan 0.000 0.479 109 N N 0.210 118.948 118.700 0.064 0.000 2.675 109 N HA 0.105 4.844 4.740 -0.002 0.000 0.254 109 N C -2.511 173.084 175.510 0.142 0.000 1.224 109 N CA -1.539 51.565 53.050 0.089 0.000 0.777 109 N CB 1.164 39.698 38.487 0.078 0.000 1.256 109 N HN -0.248 nan 8.380 nan 0.000 0.531 110 P HA -0.066 nan 4.420 nan 0.000 0.221 110 P C 0.929 178.313 177.300 0.141 0.000 1.145 110 P CA 1.022 64.262 63.100 0.233 0.000 0.795 110 P CB 0.327 32.195 31.700 0.280 0.000 0.775 111 S N -0.778 114.986 115.700 0.107 0.000 2.469 111 S HA -0.118 4.351 4.470 -0.002 0.000 0.238 111 S C 1.658 176.310 174.600 0.088 0.000 0.998 111 S CA 0.587 58.833 58.200 0.076 0.000 0.957 111 S CB -0.902 62.330 63.200 0.054 0.000 0.764 111 S HN 0.106 nan 8.310 nan 0.000 0.514 112 L N 2.262 123.555 121.223 0.117 0.000 2.017 112 L HA -0.005 4.334 4.340 -0.002 0.000 0.208 112 L C 1.828 178.791 176.870 0.154 0.000 1.073 112 L CA 1.548 56.477 54.840 0.149 0.000 0.745 112 L CB -0.680 41.472 42.059 0.157 0.000 0.894 112 L HN 0.255 nan 8.230 nan 0.000 0.432 113 I N -0.707 119.939 120.570 0.127 0.000 2.145 113 I HA -0.395 3.774 4.170 -0.002 0.000 0.244 113 I C 2.222 178.397 176.117 0.097 0.000 1.075 113 I CA 2.028 63.387 61.300 0.098 0.000 1.332 113 I CB -1.027 37.005 38.000 0.053 0.000 1.033 113 I HN 0.326 nan 8.210 nan 0.000 0.410 114 T N 0.062 114.663 114.554 0.078 0.000 2.746 114 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 114 T C 1.851 176.597 174.700 0.076 0.000 1.039 114 T CA 1.316 63.451 62.100 0.060 0.000 1.142 114 T CB -0.352 68.536 68.868 0.035 0.000 0.866 114 T HN 0.431 nan 8.240 nan 0.000 0.444 115 Q N 0.412 120.266 119.800 0.091 0.000 2.096 115 Q HA -0.058 4.281 4.340 -0.002 0.000 0.204 115 Q C 2.377 178.552 176.000 0.291 0.000 0.982 115 Q CA 1.337 57.181 55.803 0.068 0.000 0.850 115 Q CB -0.475 28.287 28.738 0.040 0.000 0.901 115 Q HN 0.544 nan 8.270 nan 0.000 0.422 116 I N 0.431 121.243 120.570 0.404 0.000 2.252 116 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 116 I C 2.458 178.785 176.117 0.350 0.000 1.102 116 I CA 0.800 62.393 61.300 0.489 0.000 1.385 116 I CB -0.498 37.678 38.000 0.293 0.000 1.064 116 I HN 0.146 nan 8.210 nan 0.000 0.414 117 A N 0.396 123.336 122.820 0.200 0.000 1.902 117 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 117 A C 2.261 179.901 177.584 0.093 0.000 1.181 117 A CA 1.624 53.739 52.037 0.130 0.000 0.623 117 A CB -0.684 18.361 19.000 0.074 0.000 0.818 117 A HN 0.445 nan 8.150 nan 0.000 0.443 118 Q N -1.178 118.662 119.800 0.067 0.000 2.226 118 Q HA -0.116 4.223 4.340 -0.002 0.000 0.204 118 Q C 1.867 177.847 176.000 -0.033 0.000 0.975 118 Q CA 1.906 57.712 55.803 0.006 0.000 0.866 118 Q CB -0.093 28.629 28.738 -0.027 0.000 0.915 118 Q HN 0.730 nan 8.270 nan 0.000 0.440 119 T N -1.188 113.350 114.554 -0.027 0.000 3.004 119 T HA 0.066 4.415 4.350 -0.002 0.000 0.243 119 T C 0.852 175.305 174.700 -0.412 0.000 1.020 119 T CA 0.488 62.439 62.100 -0.247 0.000 1.145 119 T CB 0.028 68.723 68.868 -0.288 0.000 0.876 119 T HN 0.130 nan 8.240 nan 0.000 0.449 120 F N 1.312 121.319 119.950 0.096 0.000 2.717 120 F HA 0.498 5.024 4.527 -0.002 0.000 0.295 120 F C 1.483 177.297 175.800 0.023 0.000 1.117 120 F CA 0.020 58.045 58.000 0.042 0.000 1.361 120 F CB 0.074 39.083 39.000 0.015 0.000 1.112 120 F HN 0.318 nan 8.300 nan 0.000 0.594 121 G N 0.047 108.943 108.800 0.161 0.000 2.788 121 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.686 121 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.686 121 G C 0.584 175.537 174.900 0.089 0.000 1.147 121 G CA -0.360 44.797 45.100 0.095 0.000 0.755 121 G HN 0.011 nan 8.290 nan 0.000 0.634 122 S N 0.842 116.574 115.700 0.054 0.000 2.389 122 S HA -0.280 4.188 4.470 -0.002 0.000 0.231 122 S C 2.588 177.205 174.600 0.027 0.000 1.052 122 S CA 2.347 60.568 58.200 0.035 0.000 1.053 122 S CB -0.252 62.956 63.200 0.014 0.000 0.886 122 S HN 1.013 nan 8.310 nan 0.000 0.456 123 Q N 0.751 120.566 119.800 0.026 0.000 2.449 123 Q HA -0.077 4.262 4.340 -0.002 0.000 0.214 123 Q C 1.546 177.549 176.000 0.004 0.000 0.986 123 Q CA 1.503 57.314 55.803 0.013 0.000 0.893 123 Q CB -0.470 28.277 28.738 0.014 0.000 0.940 123 Q HN 0.609 nan 8.270 nan 0.000 0.477 124 A N 0.304 123.136 122.820 0.021 0.000 2.390 124 A HA 0.381 4.700 4.320 -0.002 0.000 0.232 124 A C 0.343 177.916 177.584 -0.018 0.000 1.233 124 A CA -0.321 51.709 52.037 -0.012 0.000 0.907 124 A CB 0.865 19.868 19.000 0.005 0.000 0.967 124 A HN 0.105 nan 8.150 nan 0.000 0.512 125 V N 1.267 121.186 119.914 0.008 0.000 2.357 125 V HA 0.371 4.490 4.120 -0.002 0.000 0.284 125 V C -0.657 175.437 176.094 -0.000 0.000 1.018 125 V CA -0.473 61.834 62.300 0.010 0.000 0.841 125 V CB 1.414 33.258 31.823 0.036 0.000 0.991 125 V HN 0.073 nan 8.190 nan 0.000 0.437 126 V N 5.973 125.887 119.914 -0.000 0.000 2.417 126 V HA 0.458 4.577 4.120 -0.002 0.000 0.291 126 V C -0.138 175.966 176.094 0.016 0.000 1.024 126 V CA -0.596 61.705 62.300 0.002 0.000 0.861 126 V CB 2.083 33.909 31.823 0.005 0.000 0.985 126 V HN 0.580 nan 8.190 nan 0.000 0.436 127 V N 4.516 124.435 119.914 0.009 0.000 2.370 127 V HA 0.648 4.767 4.120 -0.002 0.000 0.283 127 V C 0.529 176.654 176.094 0.051 0.000 1.023 127 V CA -0.522 61.800 62.300 0.036 0.000 0.857 127 V CB 1.592 33.414 31.823 -0.001 0.000 0.985 127 V HN 0.974 nan 8.190 nan 0.000 0.443 128 A N 7.033 129.901 122.820 0.081 0.000 2.320 128 A HA 0.776 5.095 4.320 -0.002 0.000 0.287 128 A C -0.413 177.251 177.584 0.132 0.000 1.181 128 A CA -0.272 51.815 52.037 0.082 0.000 0.831 128 A CB 0.096 19.141 19.000 0.075 0.000 1.102 128 A HN 0.786 nan 8.150 nan 0.000 0.513 129 I N 2.905 123.551 120.570 0.126 0.000 2.382 129 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 129 I C -0.956 175.243 176.117 0.137 0.000 1.002 129 I CA -0.601 60.813 61.300 0.190 0.000 1.135 129 I CB 1.789 39.915 38.000 0.211 0.000 1.288 129 I HN 0.535 nan 8.210 nan 0.000 0.448 130 D N 6.893 127.383 120.400 0.149 0.000 2.329 130 D HA 0.584 5.223 4.640 -0.002 0.000 0.232 130 D C -0.352 176.044 176.300 0.159 0.000 1.088 130 D CA 0.020 54.090 54.000 0.116 0.000 0.835 130 D CB 2.242 43.108 40.800 0.110 0.000 1.078 130 D HN 0.571 nan 8.370 nan 0.000 0.495 131 A N 2.583 125.465 122.820 0.103 0.000 2.423 131 A HA 0.753 5.072 4.320 -0.002 0.000 0.304 131 A C -0.488 177.133 177.584 0.061 0.000 1.104 131 A CA -0.729 51.397 52.037 0.147 0.000 0.757 131 A CB 2.441 21.510 19.000 0.115 0.000 1.313 131 A HN 0.468 nan 8.150 nan 0.000 0.423 132 K N 0.827 121.302 120.400 0.125 0.000 2.556 132 K HA 0.483 4.802 4.320 -0.002 0.000 0.274 132 K C -1.327 175.360 176.600 0.146 0.000 0.966 132 K CA -0.729 55.573 56.287 0.025 0.000 0.865 132 K CB 1.528 33.821 32.500 -0.345 0.000 1.444 132 K HN 0.752 nan 8.250 nan 0.000 0.433 133 R N 1.243 121.757 120.500 0.024 0.000 2.340 133 R HA 0.421 4.760 4.340 -0.002 0.000 0.300 133 R C -0.796 175.472 176.300 -0.052 0.000 1.069 133 R CA -0.647 55.373 56.100 -0.135 0.000 0.984 133 R CB 1.265 31.409 30.300 -0.259 0.000 1.003 133 R HN 0.260 nan 8.270 nan 0.000 0.459 134 V N 3.393 123.283 119.914 -0.040 0.000 2.532 134 V HA 0.096 4.215 4.120 -0.002 0.000 0.294 134 V C -0.774 175.303 176.094 -0.029 0.000 1.036 134 V CA -0.843 61.467 62.300 0.015 0.000 0.876 134 V CB 1.607 33.504 31.823 0.124 0.000 1.012 134 V HN 0.870 nan 8.190 nan 0.000 0.432 135 D N 4.113 124.488 120.400 -0.041 0.000 2.699 135 D HA -0.183 4.455 4.640 -0.002 0.000 0.239 135 D C 1.365 177.621 176.300 -0.073 0.000 1.136 135 D CA 1.901 55.874 54.000 -0.045 0.000 0.668 135 D CB -1.023 39.763 40.800 -0.025 0.000 1.060 135 D HN 1.507 nan 8.370 nan 0.000 0.429 136 G N -1.103 107.625 108.800 -0.121 0.000 2.212 136 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.266 136 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.266 136 G C 0.161 174.926 174.900 -0.225 0.000 0.978 136 G CA 0.736 45.738 45.100 -0.163 0.000 0.632 136 G HN 0.432 nan 8.290 nan 0.000 0.537 137 E N -0.754 119.331 120.200 -0.192 0.000 2.235 137 E HA 0.641 4.990 4.350 -0.002 0.000 0.265 137 E C -0.775 175.684 176.600 -0.235 0.000 0.940 137 E CA -1.011 55.283 56.400 -0.176 0.000 0.819 137 E CB 0.880 30.566 29.700 -0.024 0.000 1.206 137 E HN 0.031 nan 8.360 nan 0.000 0.409 138 F N 1.957 121.830 119.950 -0.129 0.000 2.413 138 F HA 0.220 4.746 4.527 -0.002 0.000 0.359 138 F C 0.385 176.195 175.800 0.018 0.000 1.122 138 F CA -0.283 57.632 58.000 -0.142 0.000 1.160 138 F CB 0.372 39.121 39.000 -0.418 0.000 1.146 138 F HN 0.042 nan 8.300 nan 0.000 0.514 139 M N 3.620 123.395 119.600 0.290 0.000 2.423 139 M HA 0.398 4.877 4.480 -0.002 0.000 0.335 139 M C -0.434 176.072 176.300 0.343 0.000 1.177 139 M CA -1.003 54.449 55.300 0.252 0.000 1.038 139 M CB 1.536 34.262 32.600 0.209 0.000 1.641 139 M HN 0.039 nan 8.290 nan 0.000 0.455 140 V N 2.994 123.002 119.914 0.156 0.000 2.607 140 V HA 0.412 4.531 4.120 -0.002 0.000 0.289 140 V C -0.689 175.443 176.094 0.063 0.000 1.053 140 V CA -0.153 62.237 62.300 0.150 0.000 0.996 140 V CB 0.817 32.610 31.823 -0.049 0.000 0.995 140 V HN 0.597 nan 8.190 nan 0.000 0.476 141 F N 2.026 121.981 119.950 0.008 0.000 2.551 141 F HA 0.671 5.197 4.527 -0.002 0.000 0.316 141 F C 0.519 176.331 175.800 0.020 0.000 1.089 141 F CA -0.514 57.497 58.000 0.018 0.000 0.915 141 F CB 2.341 41.360 39.000 0.033 0.000 1.186 141 F HN 0.614 nan 8.300 nan 0.000 0.456 142 T N -2.306 112.356 114.554 0.181 0.000 2.807 142 T HA 0.514 4.863 4.350 -0.002 0.000 0.277 142 T C -0.931 173.892 174.700 0.204 0.000 1.006 142 T CA -0.767 61.389 62.100 0.093 0.000 1.006 142 T CB 0.760 69.618 68.868 -0.017 0.000 1.274 142 T HN 0.495 nan 8.240 nan 0.000 0.569 143 Y N 0.184 120.534 120.300 0.083 0.000 3.027 143 Y HA -0.164 4.385 4.550 -0.002 0.000 0.195 143 Y C 1.078 177.036 175.900 0.097 0.000 1.381 143 Y CA 0.655 58.807 58.100 0.087 0.000 1.015 143 Y CB -2.802 35.694 38.460 0.061 0.000 1.329 143 Y HN 0.991 nan 8.280 nan 0.000 0.462 144 S N -1.137 114.645 115.700 0.137 0.000 3.559 144 S HA -0.102 4.367 4.470 -0.002 0.000 0.369 144 S C 1.445 176.114 174.600 0.114 0.000 0.987 144 S CA 1.578 59.849 58.200 0.119 0.000 1.187 144 S CB -1.379 61.895 63.200 0.123 0.000 0.914 144 S HN 2.211 nan 8.310 nan 0.000 0.480 145 G N 0.315 109.209 108.800 0.156 0.000 2.153 145 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.252 145 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.252 145 G C 0.407 175.437 174.900 0.217 0.000 0.994 145 G CA 0.876 46.069 45.100 0.155 0.000 0.698 145 G HN 0.647 nan 8.290 nan 0.000 0.521 146 K N -0.461 120.090 120.400 0.251 0.000 2.358 146 K HA 0.205 4.524 4.320 -0.002 0.000 0.197 146 K C 0.767 177.502 176.600 0.225 0.000 1.025 146 K CA 0.257 56.670 56.287 0.210 0.000 1.104 146 K CB 0.589 33.166 32.500 0.129 0.000 0.855 146 K HN 0.322 nan 8.250 nan 0.000 0.531 147 K N 1.388 121.959 120.400 0.285 0.000 2.507 147 K HA 0.153 4.472 4.320 -0.002 0.000 0.251 147 K C -1.689 174.794 176.600 -0.194 0.000 0.943 147 K CA -0.509 55.831 56.287 0.087 0.000 0.794 147 K CB 1.446 33.998 32.500 0.087 0.000 1.188 147 K HN -0.057 nan 8.250 nan 0.000 0.428 148 N N 2.626 121.038 118.700 -0.479 0.000 2.406 148 N HA -0.007 4.732 4.740 -0.002 0.000 0.251 148 N C 0.837 176.046 175.510 -0.501 0.000 1.069 148 N CA -0.198 52.229 53.050 -1.040 0.000 0.947 148 N CB 0.946 38.965 38.487 -0.781 0.000 1.111 148 N HN 0.682 nan 8.380 nan 0.000 0.497 149 T N 0.976 115.260 114.554 -0.451 0.000 3.035 149 T HA 0.104 4.453 4.350 -0.002 0.000 0.268 149 T C 1.539 176.103 174.700 -0.227 0.000 1.109 149 T CA 0.708 62.645 62.100 -0.270 0.000 1.119 149 T CB -0.222 68.483 68.868 -0.271 0.000 0.900 149 T HN 0.724 nan 8.240 nan 0.000 0.503 150 G N 1.312 109.967 108.800 -0.242 0.000 2.184 150 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.264 150 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.264 150 G C 0.082 174.921 174.900 -0.101 0.000 0.975 150 G CA 0.201 45.211 45.100 -0.149 0.000 0.642 150 G HN 0.676 nan 8.290 nan 0.000 0.536 151 I N 1.461 121.953 120.570 -0.129 0.000 2.428 151 I HA 0.377 4.546 4.170 -0.002 0.000 0.289 151 I C 1.108 177.231 176.117 0.011 0.000 1.019 151 I CA -0.798 60.455 61.300 -0.078 0.000 1.351 151 I CB 1.070 38.949 38.000 -0.201 0.000 1.412 151 I HN -0.032 nan 8.210 nan 0.000 0.513 152 L N 5.355 126.633 121.223 0.093 0.000 2.417 152 L HA 0.061 4.400 4.340 -0.002 0.000 0.268 152 L C 1.177 178.206 176.870 0.264 0.000 1.158 152 L CA -0.372 54.573 54.840 0.174 0.000 0.819 152 L CB 0.737 42.909 42.059 0.189 0.000 1.112 152 L HN 0.584 nan 8.230 nan 0.000 0.458 153 L N 2.963 124.381 121.223 0.324 0.000 2.083 153 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 153 L C 2.774 179.880 176.870 0.394 0.000 1.083 153 L CA 1.695 56.759 54.840 0.374 0.000 0.752 153 L CB -0.712 41.541 42.059 0.324 0.000 0.899 153 L HN 0.744 nan 8.230 nan 0.000 0.433 154 R N -0.995 119.767 120.500 0.437 0.000 2.081 154 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 154 R C 1.524 177.918 176.300 0.157 0.000 1.131 154 R CA 1.804 58.046 56.100 0.237 0.000 0.960 154 R CB -1.085 29.318 30.300 0.172 0.000 0.856 154 R HN 0.353 nan 8.270 nan 0.000 0.436 155 D N 0.121 120.641 120.400 0.200 0.000 2.149 155 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 155 D C 1.681 178.130 176.300 0.249 0.000 0.972 155 D CA 0.856 54.964 54.000 0.179 0.000 0.835 155 D CB -0.486 40.418 40.800 0.173 0.000 0.966 155 D HN 0.415 nan 8.370 nan 0.000 0.476 156 W N 2.240 123.577 121.300 0.061 0.000 2.381 156 W HA -0.194 4.466 4.660 -0.001 0.000 0.301 156 W C 2.104 178.647 176.519 0.041 0.000 1.205 156 W CA 1.307 58.682 57.345 0.051 0.000 1.285 156 W CB 0.262 29.759 29.460 0.060 0.000 1.133 156 W HN -0.093 nan 8.180 nan 0.000 0.521 157 V N -0.255 119.621 119.914 -0.062 0.000 2.427 157 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 157 V C 1.754 177.724 176.094 -0.205 0.000 1.051 157 V CA 2.034 64.211 62.300 -0.205 0.000 1.048 157 V CB -1.071 30.708 31.823 -0.074 0.000 0.666 157 V HN 0.019 nan 8.190 nan 0.000 0.456 158 V N 0.664 120.515 119.914 -0.105 0.000 2.307 158 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 158 V C 2.781 178.804 176.094 -0.119 0.000 1.045 158 V CA 2.453 64.702 62.300 -0.084 0.000 1.024 158 V CB -0.863 30.944 31.823 -0.026 0.000 0.651 158 V HN 0.685 nan 8.190 nan 0.000 0.449 159 E N 0.337 120.467 120.200 -0.116 0.000 2.077 159 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 159 E C 2.074 178.475 176.600 -0.331 0.000 0.989 159 E CA 1.546 57.870 56.400 -0.126 0.000 0.800 159 E CB -0.494 29.251 29.700 0.075 0.000 0.746 159 E HN 0.310 nan 8.360 nan 0.000 0.452 160 V N 0.818 120.340 119.914 -0.654 0.000 2.287 160 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 160 V C 2.454 178.364 176.094 -0.307 0.000 1.053 160 V CA 2.339 64.251 62.300 -0.646 0.000 1.027 160 V CB -0.512 30.819 31.823 -0.820 0.000 0.646 160 V HN 0.419 nan 8.190 nan 0.000 0.447 161 E N -0.041 120.019 120.200 -0.234 0.000 2.106 161 E HA -0.278 4.071 4.350 -0.002 0.000 0.192 161 E C 2.329 178.869 176.600 -0.100 0.000 0.984 161 E CA 1.431 57.748 56.400 -0.138 0.000 0.806 161 E CB -0.099 29.535 29.700 -0.110 0.000 0.750 161 E HN 0.566 nan 8.360 nan 0.000 0.458 162 K N 0.294 120.635 120.400 -0.099 0.000 2.097 162 K HA -0.147 4.171 4.320 -0.002 0.000 0.206 162 K C 2.065 178.637 176.600 -0.047 0.000 1.049 162 K CA 0.971 57.223 56.287 -0.059 0.000 0.933 162 K CB 0.085 32.558 32.500 -0.045 0.000 0.717 162 K HN -0.027 nan 8.250 nan 0.000 0.442 163 R N -0.835 119.628 120.500 -0.063 0.000 2.237 163 R HA -0.029 4.310 4.340 -0.002 0.000 0.219 163 R C 1.391 177.678 176.300 -0.022 0.000 1.080 163 R CA 1.180 57.260 56.100 -0.032 0.000 0.995 163 R CB 0.036 30.316 30.300 -0.033 0.000 0.875 163 R HN 0.621 nan 8.270 nan 0.000 0.462 164 G N -0.952 107.825 108.800 -0.038 0.000 2.205 164 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.180 164 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.180 164 G C 0.267 175.154 174.900 -0.021 0.000 1.004 164 G CA -0.077 45.011 45.100 -0.020 0.000 0.670 164 G HN 0.548 nan 8.290 nan 0.000 0.496 165 A N 0.300 123.093 122.820 -0.046 0.000 2.555 165 A HA 0.529 4.848 4.320 -0.002 0.000 0.233 165 A C 1.642 179.205 177.584 -0.036 0.000 1.060 165 A CA 1.647 53.658 52.037 -0.043 0.000 0.759 165 A CB 0.398 19.348 19.000 -0.084 0.000 0.995 165 A HN 1.595 nan 8.150 nan 0.000 0.506 166 G N -0.129 108.659 108.800 -0.021 0.000 3.044 166 G HA2 0.425 4.384 3.960 -0.002 0.000 0.223 166 G HA3 0.425 4.384 3.960 -0.002 0.000 0.223 166 G C 0.266 175.152 174.900 -0.022 0.000 1.123 166 G CA 0.740 45.829 45.100 -0.018 0.000 0.765 166 G HN 0.876 nan 8.290 nan 0.000 0.546 167 E N -0.620 119.563 120.200 -0.028 0.000 2.388 167 E HA 0.466 4.815 4.350 -0.002 0.000 0.281 167 E C -1.807 174.773 176.600 -0.032 0.000 1.046 167 E CA -0.733 55.651 56.400 -0.026 0.000 0.825 167 E CB 1.679 31.370 29.700 -0.015 0.000 1.243 167 E HN -0.024 nan 8.360 nan 0.000 0.438 168 I N 3.452 124.001 120.570 -0.034 0.000 2.509 168 I HA 0.360 4.529 4.170 -0.002 0.000 0.293 168 I C -0.665 175.440 176.117 -0.021 0.000 1.020 168 I CA -0.911 60.368 61.300 -0.034 0.000 1.088 168 I CB 1.766 39.736 38.000 -0.051 0.000 1.267 168 I HN 0.442 nan 8.210 nan 0.000 0.430 169 L N 7.231 128.452 121.223 -0.004 0.000 2.283 169 L HA 0.437 4.776 4.340 -0.002 0.000 0.281 169 L C -1.132 175.741 176.870 0.004 0.000 1.033 169 L CA -0.784 54.055 54.840 -0.001 0.000 0.848 169 L CB 1.086 43.155 42.059 0.017 0.000 1.226 169 L HN 0.470 nan 8.230 nan 0.000 0.429 170 L N 4.964 126.175 121.223 -0.021 0.000 2.259 170 L HA 0.435 4.774 4.340 -0.002 0.000 0.288 170 L C -0.298 176.557 176.870 -0.025 0.000 1.051 170 L CA 0.419 55.247 54.840 -0.021 0.000 0.824 170 L CB 1.334 43.362 42.059 -0.051 0.000 1.206 170 L HN 0.441 nan 8.230 nan 0.000 0.429 171 T N 2.955 117.509 114.554 -0.000 0.000 2.824 171 T HA 0.314 4.663 4.350 -0.002 0.000 0.280 171 T C -0.240 174.452 174.700 -0.013 0.000 0.995 171 T CA -0.416 61.683 62.100 -0.001 0.000 1.009 171 T CB 1.355 70.231 68.868 0.013 0.000 0.955 171 T HN 0.568 nan 8.240 nan 0.000 0.452 172 S N 2.897 118.582 115.700 -0.025 0.000 2.410 172 S HA 0.293 4.762 4.470 -0.002 0.000 0.304 172 S C 1.483 176.052 174.600 -0.053 0.000 1.095 172 S CA -0.835 57.343 58.200 -0.036 0.000 1.089 172 S CB -0.332 62.848 63.200 -0.033 0.000 0.968 172 S HN 0.626 nan 8.310 nan 0.000 0.480 173 I N 3.545 124.070 120.570 -0.076 0.000 2.335 173 I HA -0.180 3.989 4.170 -0.002 0.000 0.251 173 I C 1.866 177.918 176.117 -0.108 0.000 1.129 173 I CA 1.044 62.277 61.300 -0.113 0.000 1.402 173 I CB -0.198 37.676 38.000 -0.211 0.000 1.069 173 I HN 0.611 nan 8.210 nan 0.000 0.424 174 D N 0.941 121.284 120.400 -0.095 0.000 2.104 174 D HA -0.153 4.486 4.640 -0.002 0.000 0.194 174 D C 2.124 178.374 176.300 -0.084 0.000 0.994 174 D CA 1.229 55.179 54.000 -0.083 0.000 0.830 174 D CB -0.147 40.621 40.800 -0.054 0.000 0.959 174 D HN 0.312 nan 8.370 nan 0.000 0.452 175 R N 0.668 121.117 120.500 -0.086 0.000 2.290 175 R HA 0.069 4.408 4.340 -0.002 0.000 0.197 175 R C 0.027 176.251 176.300 -0.128 0.000 0.913 175 R CA -0.207 55.824 56.100 -0.116 0.000 1.040 175 R CB -0.553 29.666 30.300 -0.136 0.000 0.992 175 R HN 0.085 nan 8.270 nan 0.000 0.500 176 D N 1.114 121.455 120.400 -0.098 0.000 2.451 176 D HA 0.110 4.749 4.640 -0.002 0.000 0.254 176 D C 1.091 177.338 176.300 -0.087 0.000 1.204 176 D CA 1.528 55.476 54.000 -0.088 0.000 0.896 176 D CB 0.205 40.971 40.800 -0.058 0.000 1.136 176 D HN 0.456 nan 8.370 nan 0.000 0.499 177 G N 2.725 111.464 108.800 -0.102 0.000 2.143 177 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.249 177 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.249 177 G C 1.018 175.855 174.900 -0.104 0.000 0.981 177 G CA 0.904 45.951 45.100 -0.088 0.000 0.665 177 G HN 0.710 nan 8.290 nan 0.000 0.528 178 T N -2.647 111.828 114.554 -0.133 0.000 3.044 178 T HA 0.348 4.697 4.350 -0.002 0.000 0.250 178 T C 1.339 175.950 174.700 -0.150 0.000 1.081 178 T CA 1.110 63.133 62.100 -0.128 0.000 1.040 178 T CB -0.093 68.701 68.868 -0.124 0.000 0.962 178 T HN 0.687 nan 8.240 nan 0.000 0.506 179 K N 0.668 120.949 120.400 -0.199 0.000 3.274 179 K HA -0.230 4.089 4.320 -0.002 0.000 0.305 179 K C 1.473 177.973 176.600 -0.167 0.000 1.225 179 K CA 0.894 57.067 56.287 -0.189 0.000 0.904 179 K CB -2.036 30.380 32.500 -0.140 0.000 1.227 179 K HN 0.701 nan 8.250 nan 0.000 0.453 180 S N -0.595 114.962 115.700 -0.238 0.000 2.425 180 S HA 0.207 4.676 4.470 -0.002 0.000 0.225 180 S C 0.902 175.192 174.600 -0.517 0.000 1.024 180 S CA 0.692 58.756 58.200 -0.227 0.000 0.951 180 S CB 0.672 63.768 63.200 -0.174 0.000 0.796 180 S HN 0.779 nan 8.310 nan 0.000 0.498 181 G N -0.542 107.747 108.800 -0.852 0.000 2.317 181 G HA2 0.259 4.218 3.960 -0.002 0.000 0.445 181 G HA3 0.259 4.218 3.960 -0.002 0.000 0.445 181 G C -1.243 173.274 174.900 -0.639 0.000 1.486 181 G CA -1.063 43.289 45.100 -1.247 0.000 0.991 181 G HN 0.169 nan 8.290 nan 0.000 0.660 182 Y N 0.294 120.343 120.300 -0.418 0.000 2.426 182 Y HA 0.353 4.902 4.550 -0.002 0.000 0.344 182 Y C 1.185 176.965 175.900 -0.200 0.000 1.256 182 Y CA 0.382 58.310 58.100 -0.287 0.000 1.451 182 Y CB 0.820 39.107 38.460 -0.289 0.000 1.342 182 Y HN 0.464 nan 8.280 nan 0.000 0.600 183 D N 1.133 121.552 120.400 0.030 0.000 2.551 183 D HA 0.004 4.642 4.640 -0.002 0.000 0.223 183 D C 1.105 177.402 176.300 -0.004 0.000 1.144 183 D CA 0.139 54.137 54.000 -0.003 0.000 1.025 183 D CB -0.047 40.746 40.800 -0.012 0.000 1.085 183 D HN 0.731 nan 8.370 nan 0.000 0.506 184 T N -0.450 114.109 114.554 0.008 0.000 2.881 184 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 184 T C 1.520 176.231 174.700 0.019 0.000 1.068 184 T CA 1.106 63.207 62.100 0.002 0.000 1.131 184 T CB -0.026 68.854 68.868 0.019 0.000 0.871 184 T HN 0.464 nan 8.240 nan 0.000 0.479 185 E N 0.699 120.928 120.200 0.048 0.000 2.047 185 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 185 E C 2.261 178.912 176.600 0.085 0.000 0.987 185 E CA 1.052 57.512 56.400 0.100 0.000 0.799 185 E CB -0.305 29.480 29.700 0.143 0.000 0.752 185 E HN 0.603 nan 8.360 nan 0.000 0.449 186 M N 0.676 120.257 119.600 -0.031 0.000 2.159 186 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 186 M C 2.020 178.210 176.300 -0.183 0.000 1.063 186 M CA 1.440 56.514 55.300 -0.375 0.000 1.110 186 M CB -0.095 32.230 32.600 -0.459 0.000 1.374 186 M HN 0.195 nan 8.290 nan 0.000 0.411 187 I N -0.178 120.336 120.570 -0.093 0.000 2.226 187 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 187 I C 2.345 178.456 176.117 -0.011 0.000 1.100 187 I CA 1.405 62.664 61.300 -0.069 0.000 1.374 187 I CB -0.517 37.427 38.000 -0.093 0.000 1.057 187 I HN 0.312 nan 8.210 nan 0.000 0.413 188 R N 0.016 120.533 120.500 0.029 0.000 2.115 188 R HA -0.154 4.185 4.340 -0.002 0.000 0.230 188 R C 2.268 178.625 176.300 0.094 0.000 1.111 188 R CA 1.331 57.464 56.100 0.055 0.000 0.976 188 R CB -0.401 29.941 30.300 0.071 0.000 0.870 188 R HN 0.273 nan 8.270 nan 0.000 0.445 189 F N 0.618 120.541 119.950 -0.044 0.000 2.134 189 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 189 F C 1.832 177.601 175.800 -0.051 0.000 1.097 189 F CA 1.314 59.300 58.000 -0.024 0.000 1.264 189 F CB -0.004 38.956 39.000 -0.067 0.000 1.001 189 F HN -0.271 nan 8.300 nan 0.000 0.479 190 V N 0.349 120.318 119.914 0.091 0.000 2.591 190 V HA -0.156 3.963 4.120 -0.002 0.000 0.249 190 V C 2.349 178.406 176.094 -0.060 0.000 1.053 190 V CA 1.527 63.821 62.300 -0.011 0.000 1.068 190 V CB -0.688 31.147 31.823 0.019 0.000 0.689 190 V HN 0.212 nan 8.190 nan 0.000 0.462 191 R N 1.846 122.322 120.500 -0.040 0.000 2.133 191 R HA -0.169 4.170 4.340 -0.002 0.000 0.245 191 R C 0.060 176.329 176.300 -0.052 0.000 1.137 191 R CA 2.649 58.726 56.100 -0.039 0.000 0.947 191 R CB -1.791 28.497 30.300 -0.020 0.000 0.865 191 R HN 0.483 nan 8.270 nan 0.000 0.437 192 P HA -0.093 nan 4.420 nan 0.000 0.222 192 P C 0.967 178.213 177.300 -0.089 0.000 1.153 192 P CA 1.170 64.225 63.100 -0.075 0.000 0.798 192 P CB -0.010 31.640 31.700 -0.083 0.000 0.796 193 L N -1.080 120.072 121.223 -0.118 0.000 2.376 193 L HA 0.071 4.410 4.340 -0.002 0.000 0.219 193 L C 1.496 178.318 176.870 -0.080 0.000 1.133 193 L CA 0.784 55.556 54.840 -0.112 0.000 0.816 193 L CB -0.605 41.367 42.059 -0.145 0.000 0.933 193 L HN 0.114 nan 8.230 nan 0.000 0.449 194 T N -2.432 112.080 114.554 -0.070 0.000 2.868 194 T HA 0.276 4.625 4.350 -0.002 0.000 0.306 194 T C 0.408 175.078 174.700 -0.049 0.000 1.224 194 T CA -0.420 61.643 62.100 -0.062 0.000 1.012 194 T CB 1.893 70.718 68.868 -0.072 0.000 1.221 194 T HN -0.098 nan 8.240 nan 0.000 0.499 195 T N 2.403 116.931 114.554 -0.044 0.000 3.040 195 T HA 0.346 4.695 4.350 -0.002 0.000 0.250 195 T C 0.852 175.532 174.700 -0.032 0.000 1.058 195 T CA -0.142 61.938 62.100 -0.034 0.000 0.988 195 T CB -0.188 68.662 68.868 -0.030 0.000 0.993 195 T HN 0.406 nan 8.240 nan 0.000 0.519 196 L N 2.202 123.401 121.223 -0.041 0.000 2.467 196 L HA 0.252 4.591 4.340 -0.002 0.000 0.270 196 L C -2.189 174.662 176.870 -0.031 0.000 1.205 196 L CA -2.084 52.732 54.840 -0.039 0.000 0.828 196 L CB 0.012 42.038 42.059 -0.054 0.000 1.101 196 L HN -0.113 nan 8.230 nan 0.000 0.479 197 P HA 0.117 nan 4.420 nan 0.000 0.268 197 P C -0.863 176.425 177.300 -0.020 0.000 1.204 197 P CA 0.348 63.441 63.100 -0.012 0.000 0.768 197 P CB 0.432 32.129 31.700 -0.005 0.000 0.842 198 I N 4.108 124.667 120.570 -0.019 0.000 2.389 198 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 198 I C 0.110 176.195 176.117 -0.053 0.000 0.999 198 I CA -0.632 60.643 61.300 -0.041 0.000 1.129 198 I CB 1.147 39.114 38.000 -0.055 0.000 1.288 198 I HN 0.115 nan 8.210 nan 0.000 0.444 199 I N 5.900 126.436 120.570 -0.058 0.000 2.304 199 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 199 I C 0.588 176.619 176.117 -0.143 0.000 1.018 199 I CA -0.399 60.855 61.300 -0.076 0.000 1.260 199 I CB 1.422 39.403 38.000 -0.033 0.000 1.390 199 I HN 0.584 nan 8.210 nan 0.000 0.475 200 A N 5.043 127.692 122.820 -0.284 0.000 2.362 200 A HA 0.547 4.866 4.320 -0.002 0.000 0.276 200 A C 0.013 177.422 177.584 -0.292 0.000 1.153 200 A CA -0.127 51.657 52.037 -0.421 0.000 0.813 200 A CB 0.683 19.163 19.000 -0.868 0.000 1.081 200 A HN 0.633 nan 8.150 nan 0.000 0.507 201 S N 1.631 117.289 115.700 -0.069 0.000 2.571 201 S HA 0.739 5.208 4.470 -0.002 0.000 0.284 201 S C -0.328 174.344 174.600 0.120 0.000 1.128 201 S CA 0.409 58.660 58.200 0.085 0.000 0.970 201 S CB 1.008 64.223 63.200 0.026 0.000 1.039 201 S HN 2.604 nan 8.310 nan 0.000 0.485 202 G N 1.957 110.810 108.800 0.089 0.000 3.444 202 G HA2 0.444 4.403 3.960 -0.002 0.000 0.685 202 G HA3 0.444 4.403 3.960 -0.002 0.000 0.685 202 G C 0.725 175.479 174.900 -0.243 0.000 1.145 202 G CA 0.219 45.280 45.100 -0.066 0.000 0.973 202 G HN 2.109 nan 8.290 nan 0.000 0.525 203 G N 0.064 108.646 108.800 -0.363 0.000 2.218 203 G HA2 0.281 4.239 3.960 -0.002 0.000 0.216 203 G HA3 0.281 4.239 3.960 -0.002 0.000 0.216 203 G C 1.187 175.662 174.900 -0.709 0.000 0.994 203 G CA 1.109 45.916 45.100 -0.488 0.000 0.637 203 G HN 2.622 nan 8.290 nan 0.000 0.505 204 A N 0.491 122.769 122.820 -0.903 0.000 2.580 204 A HA 0.542 4.861 4.320 -0.002 0.000 0.244 204 A C 1.536 178.929 177.584 -0.319 0.000 1.045 204 A CA 1.749 53.306 52.037 -0.799 0.000 0.761 204 A CB 0.269 18.856 19.000 -0.688 0.000 0.962 204 A HN 1.778 nan 8.150 nan 0.000 0.512 205 G N 1.907 110.734 108.800 0.044 0.000 2.512 205 G HA2 0.367 4.326 3.960 -0.002 0.000 0.193 205 G HA3 0.367 4.326 3.960 -0.002 0.000 0.193 205 G C 0.278 175.205 174.900 0.045 0.000 1.278 205 G CA 0.469 45.618 45.100 0.082 0.000 0.722 205 G HN 0.960 nan 8.290 nan 0.000 0.925 206 K N -1.057 119.355 120.400 0.019 0.000 2.548 206 K HA 0.523 4.842 4.320 -0.002 0.000 0.282 206 K C 0.753 177.342 176.600 -0.017 0.000 1.006 206 K CA -0.878 55.330 56.287 -0.132 0.000 0.892 206 K CB 0.890 33.204 32.500 -0.310 0.000 1.499 206 K HN -0.105 nan 8.250 nan 0.000 0.433 207 M N 0.762 120.314 119.600 -0.079 0.000 2.089 207 M HA -0.223 4.256 4.480 -0.002 0.000 0.257 207 M C 1.179 177.508 176.300 0.049 0.000 1.071 207 M CA 2.138 57.394 55.300 -0.073 0.000 1.096 207 M CB -0.626 31.740 32.600 -0.389 0.000 1.330 207 M HN 0.711 nan 8.290 nan 0.000 0.403 208 E N -0.597 119.523 120.200 -0.134 0.000 2.204 208 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 208 E C 1.596 178.321 176.600 0.208 0.000 0.990 208 E CA 1.168 57.606 56.400 0.063 0.000 0.821 208 E CB -0.481 29.199 29.700 -0.033 0.000 0.750 208 E HN 0.639 nan 8.360 nan 0.000 0.477 209 H N -1.370 117.802 119.070 0.170 0.000 2.421 209 H HA -0.101 4.454 4.556 -0.002 0.000 0.298 209 H C 1.298 176.737 175.328 0.186 0.000 1.087 209 H CA 0.825 56.927 56.048 0.090 0.000 1.330 209 H CB -0.038 29.647 29.762 -0.129 0.000 1.388 209 H HN 0.152 nan 8.280 nan 0.000 0.526 210 F N -0.043 120.108 119.950 0.335 0.000 2.186 210 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 210 F C 2.260 178.245 175.800 0.309 0.000 1.090 210 F CA 0.508 58.685 58.000 0.295 0.000 1.307 210 F CB -0.318 38.909 39.000 0.379 0.000 1.019 210 F HN 0.126 nan 8.300 nan 0.000 0.489 211 L N 0.472 122.034 121.223 0.565 0.000 2.093 211 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 211 L C 1.953 179.005 176.870 0.304 0.000 1.085 211 L CA 1.813 56.936 54.840 0.472 0.000 0.755 211 L CB -0.820 41.492 42.059 0.421 0.000 0.904 211 L HN 0.144 nan 8.230 nan 0.000 0.435 212 E N -0.254 120.089 120.200 0.237 0.000 2.072 212 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 212 E C 2.221 178.858 176.600 0.062 0.000 0.985 212 E CA 1.108 57.597 56.400 0.149 0.000 0.801 212 E CB -0.343 29.454 29.700 0.160 0.000 0.750 212 E HN 0.645 nan 8.360 nan 0.000 0.452 213 A N 0.763 123.556 122.820 -0.045 0.000 1.902 213 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 213 A C 1.835 179.259 177.584 -0.267 0.000 1.181 213 A CA 1.164 53.012 52.037 -0.316 0.000 0.623 213 A CB -0.665 17.830 19.000 -0.841 0.000 0.818 213 A HN 0.164 nan 8.150 nan 0.000 0.443 214 F N -0.146 119.805 119.950 0.002 0.000 2.259 214 F HA 0.013 4.540 4.527 -0.001 0.000 0.298 214 F C 1.975 177.785 175.800 0.017 0.000 1.088 214 F CA 0.731 58.739 58.000 0.013 0.000 1.358 214 F CB -0.520 38.516 39.000 0.060 0.000 1.040 214 F HN 0.078 nan 8.300 nan 0.000 0.505 215 L N -0.707 120.632 121.223 0.193 0.000 2.291 215 L HA -0.100 4.239 4.340 -0.002 0.000 0.214 215 L C 2.459 179.374 176.870 0.074 0.000 1.120 215 L CA 0.855 55.768 54.840 0.121 0.000 0.799 215 L CB -0.719 41.401 42.059 0.102 0.000 0.925 215 L HN 0.119 nan 8.230 nan 0.000 0.446 216 A N -0.718 122.129 122.820 0.046 0.000 2.119 216 A HA 0.240 4.559 4.320 -0.002 0.000 0.216 216 A C 1.769 179.360 177.584 0.011 0.000 1.152 216 A CA 1.041 53.087 52.037 0.016 0.000 0.708 216 A CB -0.190 18.799 19.000 -0.018 0.000 0.805 216 A HN 0.495 nan 8.150 nan 0.000 0.460 217 G N -2.565 106.254 108.800 0.031 0.000 2.205 217 G HA2 0.212 4.171 3.960 -0.002 0.000 0.180 217 G HA3 0.212 4.171 3.960 -0.002 0.000 0.180 217 G C 0.385 175.302 174.900 0.029 0.000 1.004 217 G CA 0.035 45.155 45.100 0.033 0.000 0.670 217 G HN 1.410 nan 8.290 nan 0.000 0.496 218 A N 0.412 123.226 122.820 -0.009 0.000 2.498 218 A HA 0.525 4.844 4.320 -0.002 0.000 0.239 218 A C 1.045 178.720 177.584 0.152 0.000 1.068 218 A CA 0.914 52.922 52.037 -0.050 0.000 0.766 218 A CB 0.285 19.098 19.000 -0.312 0.000 1.003 218 A HN 0.207 nan 8.150 nan 0.000 0.497 219 D N 0.311 120.779 120.400 0.113 0.000 2.346 219 D HA 0.339 4.978 4.640 -0.002 0.000 0.206 219 D C 0.437 176.908 176.300 0.284 0.000 1.001 219 D CA 1.468 55.572 54.000 0.174 0.000 0.871 219 D CB 0.447 41.290 40.800 0.073 0.000 0.943 219 D HN 0.714 nan 8.370 nan 0.000 0.518 220 A N 0.211 123.160 122.820 0.215 0.000 2.589 220 A HA 0.660 4.979 4.320 -0.002 0.000 0.296 220 A C -1.617 175.928 177.584 -0.065 0.000 1.062 220 A CA -0.517 51.655 52.037 0.224 0.000 0.686 220 A CB 1.706 20.781 19.000 0.124 0.000 1.282 220 A HN 0.005 nan 8.150 nan 0.000 0.404 221 A N 1.366 124.184 122.820 -0.003 0.000 2.304 221 A HA 0.703 5.022 4.320 -0.002 0.000 0.314 221 A C -0.724 176.940 177.584 0.134 0.000 1.187 221 A CA -0.353 51.550 52.037 -0.223 0.000 0.810 221 A CB 0.641 19.428 19.000 -0.354 0.000 1.183 221 A HN 1.632 nan 8.150 nan 0.000 0.487 222 L N 2.726 123.987 121.223 0.062 0.000 2.331 222 L HA 0.920 5.259 4.340 -0.002 0.000 0.275 222 L C -0.126 176.847 176.870 0.171 0.000 1.022 222 L CA -0.274 54.663 54.840 0.162 0.000 0.812 222 L CB 1.679 43.783 42.059 0.075 0.000 1.257 222 L HN 0.957 nan 8.230 nan 0.000 0.435 223 A N 2.897 125.804 122.820 0.145 0.000 2.608 223 A HA 0.789 5.108 4.320 -0.002 0.000 0.292 223 A C -0.669 176.877 177.584 -0.064 0.000 1.066 223 A CA 0.145 52.148 52.037 -0.058 0.000 0.676 223 A CB 1.302 20.151 19.000 -0.252 0.000 1.277 223 A HN 0.956 nan 8.150 nan 0.000 0.413 224 A N -0.118 122.657 122.820 -0.074 0.000 1.935 224 A HA 0.437 4.756 4.320 -0.002 0.000 0.202 224 A C 1.964 179.628 177.584 0.133 0.000 1.772 224 A CA 1.550 53.625 52.037 0.064 0.000 1.013 224 A CB -0.928 18.142 19.000 0.115 0.000 1.077 224 A HN 1.054 nan 8.150 nan 0.000 0.565 225 S N 0.678 116.414 115.700 0.059 0.000 2.456 225 S HA -0.265 4.204 4.470 -0.002 0.000 0.232 225 S C 2.110 176.668 174.600 -0.069 0.000 1.046 225 S CA 2.879 61.079 58.200 0.000 0.000 1.175 225 S CB -1.212 61.781 63.200 -0.346 0.000 1.129 225 S HN 1.266 nan 8.310 nan 0.000 0.420 226 V N 0.204 119.942 119.914 -0.293 0.000 2.311 226 V HA -0.282 3.837 4.120 -0.002 0.000 0.259 226 V C 1.920 178.020 176.094 0.010 0.000 1.086 226 V CA 2.449 64.604 62.300 -0.243 0.000 1.078 226 V CB -1.493 30.131 31.823 -0.332 0.000 0.668 226 V HN 0.401 nan 8.190 nan 0.000 0.452 227 F N 0.348 120.426 119.950 0.214 0.000 2.234 227 F HA 0.143 4.669 4.527 -0.002 0.000 0.296 227 F C 2.467 178.575 175.800 0.512 0.000 1.089 227 F CA 1.183 59.340 58.000 0.261 0.000 1.343 227 F CB -1.433 37.621 39.000 0.089 0.000 1.040 227 F HN 0.265 nan 8.300 nan 0.000 0.498 228 H N -0.581 118.882 119.070 0.656 0.000 2.253 228 H HA -0.209 4.346 4.556 -0.002 0.000 0.296 228 H C 2.111 177.729 175.328 0.482 0.000 1.067 228 H CA 1.870 58.275 56.048 0.595 0.000 1.245 228 H CB -0.260 29.822 29.762 0.533 0.000 1.364 228 H HN 0.069 nan 8.280 nan 0.000 0.494 229 F N 0.139 120.227 119.950 0.230 0.000 2.346 229 F HA -0.154 4.372 4.527 -0.002 0.000 0.301 229 F C 1.877 177.755 175.800 0.130 0.000 1.070 229 F CA 1.321 59.374 58.000 0.089 0.000 1.407 229 F CB -0.362 38.666 39.000 0.048 0.000 1.072 229 F HN 0.258 nan 8.300 nan 0.000 0.543 230 R N -0.346 120.403 120.500 0.415 0.000 3.728 230 R HA -0.237 4.102 4.340 -0.002 0.000 0.478 230 R C 1.008 177.443 176.300 0.226 0.000 0.932 230 R CA 1.017 57.305 56.100 0.313 0.000 1.317 230 R CB -2.290 28.152 30.300 0.236 0.000 1.987 230 R HN 0.446 nan 8.270 nan 0.000 0.509 231 E N -0.206 120.117 120.200 0.204 0.000 2.273 231 E HA -0.062 4.287 4.350 -0.002 0.000 0.198 231 E C 0.279 176.925 176.600 0.077 0.000 1.002 231 E CA 1.384 57.842 56.400 0.097 0.000 0.828 231 E CB 0.014 29.715 29.700 0.001 0.000 0.747 231 E HN 0.421 nan 8.360 nan 0.000 0.491 232 I N 0.684 121.335 120.570 0.136 0.000 2.534 232 I HA 0.140 4.309 4.170 -0.002 0.000 0.288 232 I C -0.990 175.235 176.117 0.180 0.000 1.077 232 I CA -0.928 60.450 61.300 0.130 0.000 1.051 232 I CB 2.070 40.151 38.000 0.135 0.000 1.234 232 I HN -0.186 nan 8.210 nan 0.000 0.425 233 D N 4.643 125.102 120.400 0.098 0.000 2.280 233 D HA 0.245 4.884 4.640 -0.002 0.000 0.243 233 D C 0.838 177.148 176.300 0.016 0.000 1.129 233 D CA -0.316 53.728 54.000 0.073 0.000 0.848 233 D CB 1.852 42.683 40.800 0.051 0.000 1.107 233 D HN 0.242 nan 8.370 nan 0.000 0.471 234 V N 4.878 124.765 119.914 -0.045 0.000 2.407 234 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 234 V C 2.583 178.617 176.094 -0.101 0.000 1.055 234 V CA 1.256 63.465 62.300 -0.152 0.000 1.049 234 V CB -0.566 31.073 31.823 -0.306 0.000 0.662 234 V HN 0.628 nan 8.190 nan 0.000 0.455 235 R N 0.283 120.744 120.500 -0.065 0.000 2.080 235 R HA -0.168 4.171 4.340 -0.002 0.000 0.236 235 R C 2.285 178.576 176.300 -0.015 0.000 1.137 235 R CA 1.920 57.996 56.100 -0.040 0.000 0.943 235 R CB -0.517 29.770 30.300 -0.023 0.000 0.846 235 R HN 0.641 nan 8.270 nan 0.000 0.431 236 E N 0.267 120.466 120.200 -0.001 0.000 2.058 236 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 236 E C 1.967 178.592 176.600 0.042 0.000 0.997 236 E CA 1.325 57.738 56.400 0.021 0.000 0.801 236 E CB -0.252 29.457 29.700 0.015 0.000 0.746 236 E HN 0.073 nan 8.360 nan 0.000 0.450 237 L N 1.758 122.981 121.223 0.001 0.000 2.012 237 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 237 L C 1.861 178.770 176.870 0.064 0.000 1.073 237 L CA 1.906 56.747 54.840 0.003 0.000 0.748 237 L CB -0.199 41.779 42.059 -0.135 0.000 0.891 237 L HN -0.078 nan 8.230 nan 0.000 0.431 238 K N -0.573 119.828 120.400 0.003 0.000 2.148 238 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 238 K C 1.942 178.550 176.600 0.014 0.000 1.050 238 K CA 1.662 57.948 56.287 -0.002 0.000 0.942 238 K CB -0.129 32.345 32.500 -0.042 0.000 0.724 238 K HN 0.512 nan 8.250 nan 0.000 0.446 239 E N -0.260 119.958 120.200 0.030 0.000 2.152 239 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 239 E C 1.730 178.353 176.600 0.038 0.000 0.983 239 E CA 0.746 57.156 56.400 0.016 0.000 0.818 239 E CB -0.051 29.659 29.700 0.018 0.000 0.758 239 E HN 0.316 nan 8.360 nan 0.000 0.467 240 Y N 1.389 121.683 120.300 -0.009 0.000 2.200 240 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 240 Y C 1.850 177.798 175.900 0.079 0.000 1.137 240 Y CA 1.260 59.383 58.100 0.038 0.000 1.163 240 Y CB -0.080 38.434 38.460 0.089 0.000 0.988 240 Y HN -0.079 nan 8.280 nan 0.000 0.518 241 L N 0.233 121.534 121.223 0.130 0.000 2.046 241 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 241 L C 2.454 179.276 176.870 -0.081 0.000 1.077 241 L CA 1.765 56.634 54.840 0.049 0.000 0.747 241 L CB -0.588 41.538 42.059 0.112 0.000 0.896 241 L HN 0.119 nan 8.230 nan 0.000 0.432 242 K N 1.095 121.440 120.400 -0.092 0.000 2.097 242 K HA -0.209 4.110 4.320 -0.002 0.000 0.205 242 K C 2.082 178.578 176.600 -0.174 0.000 1.050 242 K CA 1.498 57.716 56.287 -0.115 0.000 0.938 242 K CB -0.175 32.271 32.500 -0.090 0.000 0.718 242 K HN 0.046 nan 8.250 nan 0.000 0.442 243 K N -0.506 119.731 120.400 -0.272 0.000 2.103 243 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 243 K C 0.466 176.746 176.600 -0.533 0.000 1.048 243 K CA 1.352 57.382 56.287 -0.428 0.000 0.930 243 K CB -0.093 32.052 32.500 -0.591 0.000 0.716 243 K HN 0.367 nan 8.250 nan 0.000 0.444 244 H N -1.015 117.921 119.070 -0.224 0.000 2.550 244 H HA 0.178 4.733 4.556 -0.002 0.000 0.304 244 H C 0.745 176.006 175.328 -0.111 0.000 1.086 244 H CA 0.559 56.495 56.048 -0.187 0.000 1.089 244 H CB 0.640 30.232 29.762 -0.283 0.000 1.528 244 H HN 0.547 nan 8.280 nan 0.000 0.539 245 G N 0.666 109.444 108.800 -0.036 0.000 2.159 245 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.256 245 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.256 245 G C 0.163 175.036 174.900 -0.044 0.000 0.977 245 G CA 0.288 45.371 45.100 -0.029 0.000 0.652 245 G HN 0.270 nan 8.290 nan 0.000 0.531 246 V N 0.677 120.550 119.914 -0.068 0.000 2.394 246 V HA 0.499 4.618 4.120 -0.002 0.000 0.282 246 V C 0.457 176.459 176.094 -0.152 0.000 1.031 246 V CA -0.829 61.393 62.300 -0.129 0.000 0.881 246 V CB 1.654 33.363 31.823 -0.189 0.000 0.982 246 V HN 0.360 nan 8.190 nan 0.000 0.451 247 N N 4.218 122.823 118.700 -0.158 0.000 2.402 247 N HA 0.394 5.133 4.740 -0.002 0.000 0.252 247 N C -0.575 174.834 175.510 -0.168 0.000 1.118 247 N CA -0.194 52.776 53.050 -0.133 0.000 0.945 247 N CB 0.825 39.252 38.487 -0.100 0.000 1.147 247 N HN 0.641 nan 8.380 nan 0.000 0.495 248 V N 1.366 121.196 119.914 -0.140 0.000 3.046 248 V HA 0.602 4.721 4.120 -0.002 0.000 0.316 248 V C 0.373 176.416 176.094 -0.085 0.000 1.104 248 V CA -1.265 60.957 62.300 -0.130 0.000 1.006 248 V CB 1.748 33.497 31.823 -0.124 0.000 1.058 248 V HN 0.448 nan 8.190 nan 0.000 0.440 249 R N 1.745 122.202 120.500 -0.072 0.000 2.351 249 R HA 0.406 4.745 4.340 -0.002 0.000 0.321 249 R C -1.192 175.074 176.300 -0.055 0.000 1.182 249 R CA -0.133 55.933 56.100 -0.056 0.000 1.011 249 R CB -0.131 30.140 30.300 -0.049 0.000 1.048 249 R HN 0.791 nan 8.270 nan 0.000 0.490 250 L N 4.532 125.725 121.223 -0.050 0.000 2.262 250 L HA 0.182 4.521 4.340 -0.002 0.000 0.288 250 L C 0.769 177.615 176.870 -0.039 0.000 1.035 250 L CA -0.292 54.520 54.840 -0.046 0.000 0.820 250 L CB 1.411 43.443 42.059 -0.044 0.000 1.204 250 L HN 0.608 nan 8.230 nan 0.000 0.424 251 E N 2.869 123.046 120.200 -0.039 0.000 3.744 251 E HA 0.402 4.751 4.350 -0.002 0.000 0.519 251 E C 0.364 176.949 176.600 -0.026 0.000 0.605 251 E CA 0.653 57.034 56.400 -0.032 0.000 3.302 251 E CB 0.015 29.695 29.700 -0.034 0.000 1.647 251 E HN 0.729 nan 8.360 nan 0.000 0.425 252 G N -1.926 106.861 108.800 -0.022 0.000 2.321 252 G HA2 0.405 4.364 3.960 -0.002 0.000 0.339 252 G HA3 0.405 4.364 3.960 -0.002 0.000 0.339 252 G C -1.458 173.434 174.900 -0.013 0.000 1.518 252 G CA -0.656 44.433 45.100 -0.018 0.000 0.994 252 G HN 0.549 nan 8.290 nan 0.000 0.668 253 L N 0.000 121.217 121.223 -0.010 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 253 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 253 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502