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 1yhi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFASGVQCF SRYPDHMKQH DFFKSAMPEG YVQEATISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 3 K N 0.493 120.868 120.400 -0.042 0.000 2.148 3 K HA 0.060 4.390 4.320 0.017 0.000 0.204 3 K C 1.870 178.444 176.600 -0.043 0.000 1.050 3 K CA 1.571 57.833 56.287 -0.043 0.000 0.942 3 K CB -0.950 31.521 32.500 -0.047 0.000 0.724 3 K HN 0.776 nan 8.250 nan 0.000 0.446 4 G N 0.477 109.259 108.800 -0.030 0.000 2.484 4 G HA2 -0.211 3.759 3.960 0.017 0.000 0.218 4 G HA3 -0.211 3.759 3.960 0.017 0.000 0.218 4 G C 1.186 176.152 174.900 0.110 0.000 1.130 4 G CA 0.259 45.362 45.100 0.006 0.000 0.784 4 G HN 0.418 nan 8.290 nan 0.000 0.543 5 E N 1.076 121.321 120.200 0.074 0.000 2.153 5 E HA -0.172 4.188 4.350 0.017 0.000 0.194 5 E C 2.370 179.057 176.600 0.144 0.000 0.988 5 E CA 1.236 57.705 56.400 0.116 0.000 0.811 5 E CB -0.088 29.623 29.700 0.019 0.000 0.746 5 E HN 0.787 nan 8.360 nan 0.000 0.466 6 E N 0.260 120.491 120.200 0.051 0.000 2.409 6 E HA -0.163 4.197 4.350 0.017 0.000 0.198 6 E C 1.870 178.454 176.600 -0.026 0.000 1.024 6 E CA 0.499 56.907 56.400 0.014 0.000 0.861 6 E CB -0.193 29.493 29.700 -0.022 0.000 0.788 6 E HN 0.346 nan 8.360 nan 0.000 0.521 7 L N -0.339 120.833 121.223 -0.087 0.000 2.478 7 L HA 0.073 4.423 4.340 0.017 0.000 0.223 7 L C 0.845 177.488 176.870 -0.379 0.000 1.140 7 L CA 0.388 55.032 54.840 -0.326 0.000 0.842 7 L CB 0.023 41.682 42.059 -0.666 0.000 0.953 7 L HN 0.099 nan 8.230 nan 0.000 0.452 8 F N -1.430 118.542 119.950 0.037 0.000 2.708 8 F HA 0.071 4.607 4.527 0.015 0.000 0.300 8 F C 2.047 177.903 175.800 0.094 0.000 1.118 8 F CA -0.026 58.035 58.000 0.101 0.000 1.307 8 F CB -0.193 38.849 39.000 0.069 0.000 0.986 8 F HN -0.024 nan 8.300 nan 0.000 0.522 9 T N -2.913 111.742 114.554 0.169 0.000 3.085 9 T HA 0.308 4.668 4.350 0.017 0.000 0.263 9 T C 1.145 175.916 174.700 0.118 0.000 1.127 9 T CA 0.701 62.873 62.100 0.121 0.000 1.103 9 T CB -0.031 68.878 68.868 0.067 0.000 0.921 9 T HN 0.247 nan 8.240 nan 0.000 0.510 10 G N 0.401 109.280 108.800 0.132 0.000 3.243 10 G HA2 0.564 4.534 3.960 0.017 0.000 0.248 10 G HA3 0.564 4.534 3.960 0.017 0.000 0.248 10 G C -1.338 173.657 174.900 0.158 0.000 1.267 10 G CA -0.682 44.493 45.100 0.125 0.000 0.906 10 G HN 0.196 nan 8.290 nan 0.000 0.592 11 V N 0.581 120.564 119.914 0.116 0.000 2.432 11 V HA 0.473 4.603 4.120 0.017 0.000 0.275 11 V C -0.196 175.952 176.094 0.090 0.000 1.043 11 V CA -0.408 61.949 62.300 0.095 0.000 0.925 11 V CB 0.987 32.837 31.823 0.045 0.000 0.985 11 V HN 0.404 nan 8.190 nan 0.000 0.466 12 V N 7.538 127.523 119.914 0.118 0.000 2.495 12 V HA 0.446 4.577 4.120 0.017 0.000 0.298 12 V C -2.140 173.979 176.094 0.041 0.000 1.031 12 V CA -1.802 60.579 62.300 0.134 0.000 0.871 12 V CB 2.119 34.130 31.823 0.314 0.000 0.988 12 V HN 0.740 nan 8.190 nan 0.000 0.432 13 P HA 0.431 nan 4.420 nan 0.000 0.275 13 P C -0.946 176.332 177.300 -0.037 0.000 1.228 13 P CA -0.086 62.993 63.100 -0.035 0.000 0.786 13 P CB 1.338 33.021 31.700 -0.027 0.000 0.927 14 I N 2.286 122.811 120.570 -0.074 0.000 2.569 14 I HA 0.477 4.657 4.170 0.017 0.000 0.296 14 I C -0.014 176.058 176.117 -0.075 0.000 1.028 14 I CA -0.985 60.280 61.300 -0.059 0.000 1.082 14 I CB 2.239 40.197 38.000 -0.069 0.000 1.264 14 I HN 0.177 nan 8.210 nan 0.000 0.429 15 L N 6.245 127.438 121.223 -0.050 0.000 2.438 15 L HA 0.700 5.050 4.340 0.017 0.000 0.270 15 L C -1.465 175.405 176.870 0.000 0.000 0.972 15 L CA -0.602 54.214 54.840 -0.041 0.000 0.831 15 L CB 2.054 44.093 42.059 -0.033 0.000 1.273 15 L HN 0.328 nan 8.230 nan 0.000 0.405 16 V N 3.415 123.341 119.914 0.020 0.000 2.735 16 V HA 0.557 4.687 4.120 0.017 0.000 0.310 16 V C -0.843 175.328 176.094 0.127 0.000 1.061 16 V CA -0.636 61.727 62.300 0.106 0.000 0.913 16 V CB 2.076 34.018 31.823 0.198 0.000 1.005 16 V HN 0.757 nan 8.190 nan 0.000 0.428 17 E N 3.110 123.401 120.200 0.151 0.000 2.278 17 E HA 0.677 5.037 4.350 0.017 0.000 0.272 17 E C -2.052 174.642 176.600 0.155 0.000 0.890 17 E CA -0.574 55.910 56.400 0.139 0.000 0.770 17 E CB 2.491 32.239 29.700 0.081 0.000 1.212 17 E HN 0.669 nan 8.360 nan 0.000 0.415 18 L N 3.490 124.815 121.223 0.169 0.000 2.401 18 L HA 0.613 4.963 4.340 0.017 0.000 0.266 18 L C -1.723 175.137 176.870 -0.016 0.000 0.991 18 L CA -0.550 54.354 54.840 0.106 0.000 0.818 18 L CB 1.879 44.061 42.059 0.206 0.000 1.321 18 L HN 0.484 nan 8.230 nan 0.000 0.413 19 D N 3.181 123.510 120.400 -0.119 0.000 2.649 19 D HA 0.711 5.361 4.640 0.017 0.000 0.249 19 D C -0.508 175.549 176.300 -0.405 0.000 1.112 19 D CA -0.049 53.811 54.000 -0.233 0.000 0.850 19 D CB 2.265 42.984 40.800 -0.135 0.000 1.399 19 D HN 0.769 nan 8.370 nan 0.000 0.503 20 G N 0.254 108.595 108.800 -0.765 0.000 2.680 20 G HA2 0.544 4.514 3.960 0.017 0.000 0.290 20 G HA3 0.544 4.514 3.960 0.017 0.000 0.290 20 G C -1.618 172.926 174.900 -0.593 0.000 1.355 20 G CA -0.549 44.029 45.100 -0.870 0.000 0.903 20 G HN 0.299 nan 8.290 nan 0.000 0.474 21 D N -0.558 119.702 120.400 -0.234 0.000 2.470 21 D HA 0.403 5.053 4.640 0.017 0.000 0.233 21 D C -1.246 175.120 176.300 0.109 0.000 1.372 21 D CA -0.223 53.778 54.000 0.002 0.000 0.994 21 D CB 1.679 42.467 40.800 -0.021 0.000 1.377 21 D HN 0.263 nan 8.370 nan 0.000 0.586 22 V N 4.495 124.535 119.914 0.211 0.000 2.407 22 V HA 0.371 4.501 4.120 0.017 0.000 0.291 22 V C 0.387 176.596 176.094 0.193 0.000 1.018 22 V CA -0.871 61.532 62.300 0.171 0.000 0.842 22 V CB 1.215 33.070 31.823 0.054 0.000 0.996 22 V HN 0.699 nan 8.190 nan 0.000 0.426 23 N N 3.975 122.792 118.700 0.194 0.000 2.696 23 N HA -0.221 4.529 4.740 0.017 0.000 0.249 23 N C 1.111 176.658 175.510 0.062 0.000 1.090 23 N CA 1.894 55.045 53.050 0.169 0.000 0.716 23 N CB -0.940 37.671 38.487 0.208 0.000 1.020 23 N HN 1.448 nan 8.380 nan 0.000 0.548 24 G N -2.486 106.324 108.800 0.017 0.000 2.194 24 G HA2 -0.295 3.675 3.960 0.017 0.000 0.236 24 G HA3 -0.295 3.675 3.960 0.017 0.000 0.236 24 G C -0.304 174.485 174.900 -0.186 0.000 0.987 24 G CA 0.182 45.214 45.100 -0.113 0.000 0.635 24 G HN 0.665 nan 8.290 nan 0.000 0.520 25 H N 1.173 120.279 119.070 0.060 0.000 2.597 25 H HA 0.589 5.155 4.556 0.017 0.000 0.303 25 H C 0.288 175.710 175.328 0.156 0.000 1.057 25 H CA -0.305 55.789 56.048 0.077 0.000 1.261 25 H CB 0.988 30.776 29.762 0.043 0.000 1.397 25 H HN 0.197 nan 8.280 nan 0.000 0.461 26 K N 3.451 123.983 120.400 0.219 0.000 2.143 26 K HA 0.432 4.762 4.320 0.017 0.000 0.272 26 K C -0.868 175.892 176.600 0.266 0.000 1.001 26 K CA -0.600 55.785 56.287 0.163 0.000 0.915 26 K CB 1.088 33.615 32.500 0.045 0.000 1.047 26 K HN 0.471 nan 8.250 nan 0.000 0.458 27 F N -2.345 117.602 119.950 -0.005 0.000 2.711 27 F HA 0.621 5.149 4.527 0.002 0.000 0.313 27 F C -1.150 174.653 175.800 0.004 0.000 1.141 27 F CA -1.000 56.995 58.000 -0.008 0.000 0.941 27 F CB 1.427 40.402 39.000 -0.041 0.000 1.349 27 F HN 0.247 nan 8.300 nan 0.000 0.464 28 S N 0.728 116.520 115.700 0.153 0.000 2.540 28 S HA 0.810 5.290 4.470 0.017 0.000 0.275 28 S C -1.534 173.202 174.600 0.227 0.000 1.123 28 S CA -0.708 57.541 58.200 0.081 0.000 0.907 28 S CB 2.090 65.322 63.200 0.053 0.000 1.081 28 S HN 0.652 nan 8.310 nan 0.000 0.476 29 V N 1.895 121.953 119.914 0.240 0.000 2.735 29 V HA 0.777 4.907 4.120 0.017 0.000 0.310 29 V C -0.295 175.967 176.094 0.280 0.000 1.061 29 V CA -0.609 61.895 62.300 0.340 0.000 0.913 29 V CB 2.106 34.242 31.823 0.522 0.000 1.005 29 V HN 0.808 nan 8.190 nan 0.000 0.428 30 S N 2.220 118.071 115.700 0.252 0.000 2.500 30 S HA 0.900 5.380 4.470 0.017 0.000 0.301 30 S C -0.261 174.408 174.600 0.116 0.000 1.092 30 S CA 0.073 58.370 58.200 0.161 0.000 1.030 30 S CB 1.599 64.857 63.200 0.097 0.000 1.031 30 S HN 1.256 nan 8.310 nan 0.000 0.483 31 G N 1.963 110.771 108.800 0.013 0.000 2.612 31 G HA2 0.663 4.633 3.960 0.017 0.000 0.298 31 G HA3 0.663 4.633 3.960 0.017 0.000 0.298 31 G C -1.775 172.964 174.900 -0.269 0.000 1.336 31 G CA -0.475 44.464 45.100 -0.268 0.000 0.953 31 G HN 0.655 nan 8.290 nan 0.000 0.482 32 E N -0.643 119.331 120.200 -0.375 0.000 2.372 32 E HA 0.636 4.996 4.350 0.017 0.000 0.279 32 E C -0.276 176.147 176.600 -0.295 0.000 0.946 32 E CA -0.494 55.751 56.400 -0.259 0.000 0.769 32 E CB 2.577 32.173 29.700 -0.173 0.000 1.230 32 E HN 1.037 nan 8.360 nan 0.000 0.442 33 G N 1.711 110.376 108.800 -0.227 0.000 2.364 33 G HA2 0.367 4.337 3.960 0.017 0.000 0.286 33 G HA3 0.367 4.337 3.960 0.017 0.000 0.286 33 G C -1.634 173.150 174.900 -0.192 0.000 1.241 33 G CA -0.435 44.532 45.100 -0.222 0.000 0.887 33 G HN 0.569 nan 8.290 nan 0.000 0.484 34 E N -1.454 118.611 120.200 -0.225 0.000 2.390 34 E HA 0.647 5.007 4.350 0.017 0.000 0.277 34 E C -0.585 175.782 176.600 -0.389 0.000 0.939 34 E CA -0.994 55.259 56.400 -0.245 0.000 0.769 34 E CB 2.077 31.680 29.700 -0.160 0.000 1.251 34 E HN 1.234 nan 8.360 nan 0.000 0.450 35 G N 0.647 109.124 108.800 -0.539 0.000 2.638 35 G HA2 0.457 4.427 3.960 0.017 0.000 0.302 35 G HA3 0.457 4.427 3.960 0.017 0.000 0.302 35 G C -1.707 173.015 174.900 -0.295 0.000 1.365 35 G CA -0.534 44.074 45.100 -0.819 0.000 0.987 35 G HN 0.447 nan 8.290 nan 0.000 0.495 36 D N 1.398 121.763 120.400 -0.058 0.000 2.420 36 D HA 0.465 5.115 4.640 0.017 0.000 0.255 36 D C 1.122 177.592 176.300 0.282 0.000 1.185 36 D CA -0.140 53.971 54.000 0.185 0.000 0.904 36 D CB 1.452 42.362 40.800 0.184 0.000 1.102 36 D HN 0.374 nan 8.370 nan 0.000 0.534 37 A N 2.415 125.477 122.820 0.402 0.000 2.019 37 A HA -0.106 4.224 4.320 0.017 0.000 0.219 37 A C 1.916 179.586 177.584 0.143 0.000 1.164 37 A CA 1.437 53.658 52.037 0.305 0.000 0.644 37 A CB -0.268 18.904 19.000 0.286 0.000 0.805 37 A HN 0.541 nan 8.150 nan 0.000 0.449 38 T N -1.461 113.134 114.554 0.068 0.000 2.833 38 T HA -0.116 4.244 4.350 0.017 0.000 0.269 38 T C 1.050 175.532 174.700 -0.364 0.000 1.054 38 T CA 1.631 63.621 62.100 -0.184 0.000 1.135 38 T CB -0.344 68.328 68.868 -0.327 0.000 0.869 38 T HN 0.662 nan 8.240 nan 0.000 0.466 39 Y N -0.138 120.231 120.300 0.114 0.000 2.481 39 Y HA 0.445 5.003 4.550 0.014 0.000 0.247 39 Y C 1.678 177.664 175.900 0.144 0.000 1.151 39 Y CA -0.682 57.487 58.100 0.117 0.000 1.238 39 Y CB 0.130 38.659 38.460 0.116 0.000 1.179 39 Y HN 0.216 nan 8.280 nan 0.000 0.524 40 G N 1.687 110.624 108.800 0.228 0.000 2.323 40 G HA2 -0.344 3.626 3.960 0.017 0.000 0.292 40 G HA3 -0.344 3.626 3.960 0.017 0.000 0.292 40 G C 0.067 175.066 174.900 0.165 0.000 1.040 40 G CA 0.498 45.712 45.100 0.189 0.000 0.942 40 G HN 0.349 nan 8.290 nan 0.000 0.506 41 K N -0.527 119.942 120.400 0.114 0.000 2.221 41 K HA 0.804 5.134 4.320 0.017 0.000 0.258 41 K C -0.298 176.194 176.600 -0.180 0.000 0.944 41 K CA -0.952 55.280 56.287 -0.091 0.000 0.823 41 K CB 0.929 33.415 32.500 -0.024 0.000 1.113 41 K HN 0.161 nan 8.250 nan 0.000 0.431 42 L N 2.376 123.426 121.223 -0.288 0.000 2.422 42 L HA 0.481 4.831 4.340 0.017 0.000 0.264 42 L C -0.923 175.785 176.870 -0.269 0.000 0.984 42 L CA -0.725 53.947 54.840 -0.279 0.000 0.819 42 L CB 2.539 44.471 42.059 -0.211 0.000 1.330 42 L HN 0.788 nan 8.230 nan 0.000 0.410 43 T N 1.000 115.408 114.554 -0.243 0.000 2.937 43 T HA 0.827 5.187 4.350 0.017 0.000 0.297 43 T C -0.845 173.722 174.700 -0.222 0.000 0.991 43 T CA -0.631 61.344 62.100 -0.208 0.000 0.990 43 T CB 1.205 69.964 68.868 -0.182 0.000 0.991 43 T HN 0.337 nan 8.240 nan 0.000 0.440 44 L N 1.703 122.789 121.223 -0.229 0.000 2.424 44 L HA 0.710 5.060 4.340 0.017 0.000 0.258 44 L C -0.610 176.002 176.870 -0.431 0.000 0.995 44 L CA -1.010 53.604 54.840 -0.376 0.000 0.821 44 L CB 2.819 44.594 42.059 -0.473 0.000 1.383 44 L HN 0.654 nan 8.230 nan 0.000 0.410 45 K N 1.643 121.693 120.400 -0.584 0.000 2.426 45 K HA 0.624 4.954 4.320 0.017 0.000 0.254 45 K C -1.871 174.352 176.600 -0.629 0.000 0.936 45 K CA -0.408 55.616 56.287 -0.437 0.000 0.801 45 K CB 1.267 33.628 32.500 -0.231 0.000 1.139 45 K HN 0.331 nan 8.250 nan 0.000 0.424 46 F N 4.662 124.499 119.950 -0.189 0.000 2.469 46 F HA 0.537 5.115 4.527 0.086 0.000 0.332 46 F C 0.040 175.821 175.800 -0.031 0.000 1.103 46 F CA -0.826 57.080 58.000 -0.157 0.000 0.979 46 F CB 1.418 40.271 39.000 -0.246 0.000 1.137 46 F HN 0.217 nan 8.300 nan 0.000 0.463 47 I N 2.345 123.083 120.570 0.280 0.000 2.533 47 I HA 0.255 4.435 4.170 0.017 0.000 0.290 47 I C -0.982 175.365 176.117 0.383 0.000 1.056 47 I CA -0.760 60.717 61.300 0.294 0.000 1.057 47 I CB 1.979 40.065 38.000 0.143 0.000 1.240 47 I HN 0.581 nan 8.210 nan 0.000 0.423 48 C N 4.921 124.481 119.300 0.433 0.000 2.442 48 C HA 0.240 4.710 4.460 0.017 0.000 0.362 48 C C 1.810 176.931 174.990 0.218 0.000 1.242 48 C CA -0.033 59.184 59.018 0.333 0.000 1.741 48 C CB -0.569 27.337 27.740 0.276 0.000 2.378 48 C HN 0.978 nan 8.230 nan 0.000 0.549 49 T N 0.832 115.497 114.554 0.186 0.000 3.113 49 T HA -0.053 4.307 4.350 0.017 0.000 0.256 49 T C 1.190 175.954 174.700 0.106 0.000 1.131 49 T CA 1.253 63.430 62.100 0.128 0.000 1.074 49 T CB -0.349 68.583 68.868 0.108 0.000 0.944 49 T HN 0.846 nan 8.240 nan 0.000 0.516 50 T N -2.628 111.999 114.554 0.122 0.000 3.054 50 T HA 0.638 4.998 4.350 0.017 0.000 0.255 50 T C 1.281 176.031 174.700 0.084 0.000 1.035 50 T CA 0.209 62.369 62.100 0.101 0.000 0.941 50 T CB 0.374 69.314 68.868 0.121 0.000 1.026 50 T HN 0.774 nan 8.240 nan 0.000 0.533 51 G N 1.343 110.194 108.800 0.085 0.000 2.130 51 G HA2 0.046 4.016 3.960 0.017 0.000 0.151 51 G HA3 0.046 4.016 3.960 0.017 0.000 0.151 51 G C -1.501 173.432 174.900 0.055 0.000 1.173 51 G CA -0.903 44.233 45.100 0.061 0.000 1.278 51 G HN 0.403 nan 8.290 nan 0.000 0.479 52 K N 0.024 120.430 120.400 0.010 0.000 2.110 52 K HA 0.644 4.974 4.320 0.017 0.000 0.263 52 K C -0.734 175.791 176.600 -0.126 0.000 0.975 52 K CA -0.709 55.559 56.287 -0.032 0.000 0.895 52 K CB 2.178 34.641 32.500 -0.061 0.000 1.060 52 K HN 0.323 nan 8.250 nan 0.000 0.448 53 L N 4.929 126.018 121.223 -0.223 0.000 2.331 53 L HA 0.154 4.504 4.340 0.017 0.000 0.278 53 L C -1.449 175.158 176.870 -0.437 0.000 1.106 53 L CA -1.163 53.387 54.840 -0.485 0.000 0.824 53 L CB 0.840 42.437 42.059 -0.771 0.000 1.142 53 L HN 0.561 nan 8.230 nan 0.000 0.443 54 P HA 0.013 nan 4.420 nan 0.000 0.245 54 P C -0.417 176.668 177.300 -0.359 0.000 1.212 54 P CA 0.475 63.330 63.100 -0.408 0.000 0.774 54 P CB 0.164 31.595 31.700 -0.449 0.000 0.999 55 V N -4.758 114.865 119.914 -0.486 0.000 3.040 55 V HA 0.680 4.810 4.120 0.017 0.000 0.312 55 V C -3.188 172.645 176.094 -0.435 0.000 1.115 55 V CA -3.300 58.691 62.300 -0.515 0.000 0.998 55 V CB 1.326 32.875 31.823 -0.457 0.000 1.042 55 V HN -0.335 nan 8.190 nan 0.000 0.433 56 P HA 0.235 nan 4.420 nan 0.000 0.271 56 P C -0.188 177.064 177.300 -0.081 0.000 1.216 56 P CA 0.137 63.133 63.100 -0.173 0.000 0.776 56 P CB 0.466 32.069 31.700 -0.161 0.000 0.881 57 W N 3.591 124.934 121.300 0.072 0.000 2.338 57 W HA -0.120 4.521 4.660 -0.031 0.000 0.304 57 W C -0.663 175.913 176.519 0.096 0.000 1.212 57 W CA 1.388 58.801 57.345 0.115 0.000 1.264 57 W CB -2.332 27.265 29.460 0.228 0.000 1.142 57 W HN 0.558 nan 8.180 nan 0.000 0.512 58 P HA -0.162 nan 4.420 nan 0.000 0.222 58 P C 1.555 179.022 177.300 0.277 0.000 1.147 58 P CA 2.370 65.627 63.100 0.263 0.000 0.790 58 P CB -0.440 31.412 31.700 0.254 0.000 0.780 59 T N -3.838 110.806 114.554 0.151 0.000 3.072 59 T HA 0.001 4.361 4.350 0.017 0.000 0.266 59 T C 1.375 176.290 174.700 0.359 0.000 1.127 59 T CA 0.756 63.011 62.100 0.260 0.000 1.107 59 T CB -0.859 68.090 68.868 0.134 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.447 121.791 121.223 0.200 0.000 2.640 60 L HA 0.282 4.633 4.340 0.017 0.000 0.230 60 L C 2.270 179.119 176.870 -0.035 0.000 1.123 60 L CA -0.156 54.690 54.840 0.011 0.000 0.900 60 L CB 0.031 42.007 42.059 -0.138 0.000 1.146 60 L HN 0.119 nan 8.230 nan 0.000 0.484 61 V N 0.315 120.288 119.914 0.097 0.000 2.407 61 V HA -0.274 3.856 4.120 0.017 0.000 0.248 61 V C 2.804 178.918 176.094 0.033 0.000 1.055 61 V CA 2.587 64.889 62.300 0.003 0.000 1.049 61 V CB -0.794 30.815 31.823 -0.357 0.000 0.662 61 V HN 0.679 nan 8.190 nan 0.000 0.455 62 T N -3.052 111.569 114.554 0.112 0.000 2.867 62 T HA -0.185 4.175 4.350 0.017 0.000 0.268 62 T C 1.768 176.540 174.700 0.120 0.000 1.057 62 T CA 1.941 64.113 62.100 0.120 0.000 1.136 62 T CB -0.547 68.365 68.868 0.073 0.000 0.874 62 T HN 0.443 nan 8.240 nan 0.000 0.466 63 T N 1.108 115.708 114.554 0.076 0.000 2.737 63 T HA 0.140 4.500 4.350 0.017 0.000 0.265 63 T C 1.440 176.158 174.700 0.030 0.000 1.038 63 T CA 1.182 63.290 62.100 0.014 0.000 1.144 63 T CB -0.541 68.218 68.868 -0.183 0.000 0.866 63 T HN 0.487 nan 8.240 nan 0.000 0.434 64 F N 1.307 121.291 119.950 0.056 0.000 2.163 64 F HA 0.043 4.528 4.527 -0.070 0.000 0.297 64 F C 2.774 178.640 175.800 0.109 0.000 1.094 64 F CA 0.504 58.530 58.000 0.043 0.000 1.290 64 F CB -0.258 38.638 39.000 -0.173 0.000 1.017 64 F HN 0.121 nan 8.300 nan 0.000 0.483 65 A N -0.784 122.193 122.820 0.263 0.000 2.014 65 A HA -0.124 4.206 4.320 0.017 0.000 0.218 65 A C 2.229 179.909 177.584 0.160 0.000 1.163 65 A CA 1.657 53.802 52.037 0.180 0.000 0.652 65 A CB -0.793 18.273 19.000 0.109 0.000 0.808 65 A HN 0.276 nan 8.150 nan 0.000 0.449 66 S N -0.401 115.408 115.700 0.182 0.000 2.402 66 S HA -0.049 4.431 4.470 0.017 0.000 0.229 66 S C 1.946 176.678 174.600 0.220 0.000 1.021 66 S CA 1.010 59.329 58.200 0.199 0.000 0.974 66 S CB -0.397 62.965 63.200 0.271 0.000 0.800 66 S HN 0.756 nan 8.310 nan 0.000 0.484 67 G N 0.845 109.786 108.800 0.235 0.000 2.598 67 G HA2 -0.019 3.951 3.960 0.017 0.000 0.215 67 G HA3 -0.019 3.951 3.960 0.017 0.000 0.215 67 G C 0.908 175.932 174.900 0.205 0.000 1.131 67 G CA 0.948 46.185 45.100 0.229 0.000 0.785 67 G HN 0.552 nan 8.290 nan 0.000 0.539 68 V N -2.816 117.218 119.914 0.199 0.000 3.006 68 V HA 0.329 4.459 4.120 0.017 0.000 0.357 68 V C 1.366 177.538 176.094 0.131 0.000 1.377 68 V CA -0.219 62.224 62.300 0.239 0.000 1.198 68 V CB 0.167 32.181 31.823 0.318 0.000 1.216 68 V HN 0.222 nan 8.190 nan 0.000 0.520 69 Q N 0.541 120.313 119.800 -0.047 0.000 2.437 69 Q HA -0.098 4.252 4.340 0.017 0.000 0.210 69 Q C 2.143 177.857 176.000 -0.475 0.000 0.972 69 Q CA 1.689 57.278 55.803 -0.358 0.000 0.903 69 Q CB -0.159 28.138 28.738 -0.734 0.000 0.967 69 Q HN 1.037 nan 8.270 nan 0.000 0.486 70 C N -1.582 117.543 119.300 -0.292 0.000 2.472 70 C HA 0.051 4.521 4.460 0.017 0.000 0.278 70 C C 1.525 176.151 174.990 -0.607 0.000 1.447 70 C CA -0.388 58.386 59.018 -0.405 0.000 1.773 70 C CB -1.209 26.311 27.740 -0.367 0.000 1.793 70 C HN 0.231 nan 8.230 nan 0.000 0.544 71 F N 2.211 122.088 119.950 -0.121 0.000 2.692 71 F HA 0.259 4.790 4.527 0.007 0.000 0.303 71 F C 1.435 177.217 175.800 -0.029 0.000 1.114 71 F CA -0.108 57.860 58.000 -0.053 0.000 1.361 71 F CB -0.485 38.533 39.000 0.031 0.000 1.063 71 F HN 0.044 nan 8.300 nan 0.000 0.550 72 S N 0.850 116.594 115.700 0.075 0.000 2.576 72 S HA 0.164 4.644 4.470 0.017 0.000 0.276 72 S C 0.474 175.163 174.600 0.147 0.000 1.339 72 S CA -0.606 57.649 58.200 0.091 0.000 1.039 72 S CB 0.747 64.000 63.200 0.087 0.000 0.902 72 S HN 0.270 nan 8.310 nan 0.000 0.516 73 R N 2.019 122.570 120.500 0.084 0.000 2.196 73 R HA 0.219 4.569 4.340 0.017 0.000 0.340 73 R C -1.638 174.683 176.300 0.034 0.000 1.043 73 R CA -0.242 55.906 56.100 0.081 0.000 0.883 73 R CB 0.169 30.496 30.300 0.045 0.000 1.078 73 R HN 0.576 nan 8.270 nan 0.000 0.462 74 Y N 5.823 126.100 120.300 -0.038 0.000 2.335 74 Y HA 0.320 4.878 4.550 0.013 0.000 0.339 74 Y C -1.730 174.126 175.900 -0.073 0.000 0.987 74 Y CA -2.269 55.795 58.100 -0.059 0.000 1.140 74 Y CB 1.400 39.829 38.460 -0.051 0.000 1.173 74 Y HN 0.592 nan 8.280 nan 0.000 0.486 75 P HA -0.010 nan 4.420 nan 0.000 0.270 75 P C 0.438 177.740 177.300 0.004 0.000 1.223 75 P CA 0.038 63.133 63.100 -0.009 0.000 0.785 75 P CB 0.885 32.559 31.700 -0.043 0.000 0.923 76 D N 0.383 120.825 120.400 0.070 0.000 2.149 76 D HA -0.265 4.385 4.640 0.017 0.000 0.194 76 D C 1.502 177.848 176.300 0.077 0.000 1.001 76 D CA 1.367 55.409 54.000 0.070 0.000 0.849 76 D CB -0.155 40.692 40.800 0.078 0.000 0.939 76 D HN 0.556 nan 8.370 nan 0.000 0.449 77 H N -0.812 118.272 119.070 0.024 0.000 2.563 77 H HA 0.055 4.621 4.556 0.018 0.000 0.272 77 H C 1.173 176.535 175.328 0.057 0.000 1.005 77 H CA 0.555 56.620 56.048 0.028 0.000 1.171 77 H CB -0.269 29.507 29.762 0.023 0.000 1.351 77 H HN 0.332 nan 8.280 nan 0.000 0.602 78 M N 0.146 119.595 119.600 -0.253 0.000 2.306 78 M HA 0.150 4.640 4.480 0.017 0.000 0.292 78 M C 1.368 177.707 176.300 0.065 0.000 1.018 78 M CA -0.084 55.167 55.300 -0.083 0.000 1.007 78 M CB 0.725 33.201 32.600 -0.206 0.000 1.510 78 M HN -0.001 nan 8.290 nan 0.000 0.537 79 K N 1.178 121.574 120.400 -0.006 0.000 2.360 79 K HA -0.142 4.188 4.320 0.017 0.000 0.201 79 K C 1.829 178.334 176.600 -0.160 0.000 1.046 79 K CA 0.935 57.188 56.287 -0.057 0.000 0.940 79 K CB 0.042 32.513 32.500 -0.047 0.000 0.748 79 K HN 0.434 nan 8.250 nan 0.000 0.465 80 Q N -0.052 119.612 119.800 -0.227 0.000 2.444 80 Q HA -0.101 4.249 4.340 0.017 0.000 0.206 80 Q C 0.362 176.088 176.000 -0.455 0.000 0.948 80 Q CA 1.152 56.752 55.803 -0.338 0.000 0.946 80 Q CB 0.067 28.584 28.738 -0.368 0.000 1.027 80 Q HN 0.477 nan 8.270 nan 0.000 0.513 81 H N 0.047 119.040 119.070 -0.129 0.000 2.672 81 H HA 0.212 4.778 4.556 0.016 0.000 0.277 81 H C -0.523 174.686 175.328 -0.199 0.000 1.074 81 H CA -0.313 55.652 56.048 -0.138 0.000 1.173 81 H CB 0.762 30.386 29.762 -0.231 0.000 1.558 81 H HN 0.205 nan 8.280 nan 0.000 0.539 82 D N 0.976 121.165 120.400 -0.353 0.000 2.453 82 D HA -0.042 4.608 4.640 0.017 0.000 0.223 82 D C 0.940 177.074 176.300 -0.276 0.000 1.183 82 D CA -0.433 53.210 54.000 -0.595 0.000 0.933 82 D CB -0.226 40.024 40.800 -0.917 0.000 1.038 82 D HN 0.074 nan 8.370 nan 0.000 0.513 83 F N 3.677 123.400 119.950 -0.379 0.000 2.113 83 F HA -0.138 4.396 4.527 0.012 0.000 0.297 83 F C 1.335 176.923 175.800 -0.354 0.000 1.103 83 F CA 1.289 59.041 58.000 -0.413 0.000 1.248 83 F CB -0.235 38.414 39.000 -0.585 0.000 0.999 83 F HN 0.220 nan 8.300 nan 0.000 0.475 84 F N 1.208 121.071 119.950 -0.144 0.000 2.063 84 F HA -0.255 4.289 4.527 0.029 0.000 0.298 84 F C 2.414 178.096 175.800 -0.198 0.000 1.109 84 F CA 2.079 59.983 58.000 -0.160 0.000 1.212 84 F CB -1.222 37.767 39.000 -0.018 0.000 0.973 84 F HN -0.102 nan 8.300 nan 0.000 0.480 85 K N 0.104 120.452 120.400 -0.086 0.000 2.155 85 K HA -0.084 4.246 4.320 0.017 0.000 0.203 85 K C 2.255 178.813 176.600 -0.069 0.000 1.052 85 K CA 1.324 57.539 56.287 -0.119 0.000 0.948 85 K CB -0.364 31.985 32.500 -0.252 0.000 0.728 85 K HN 0.349 nan 8.250 nan 0.000 0.448 86 S N 0.803 116.391 115.700 -0.186 0.000 2.423 86 S HA -0.058 4.422 4.470 0.017 0.000 0.231 86 S C 2.086 176.574 174.600 -0.186 0.000 1.014 86 S CA 0.860 58.951 58.200 -0.182 0.000 0.965 86 S CB -0.064 63.009 63.200 -0.211 0.000 0.785 86 S HN 0.254 nan 8.310 nan 0.000 0.495 87 A N 1.068 123.729 122.820 -0.265 0.000 2.208 87 A HA 0.396 4.726 4.320 0.017 0.000 0.209 87 A C 1.006 178.591 177.584 0.000 0.000 1.161 87 A CA 0.170 52.100 52.037 -0.178 0.000 0.782 87 A CB -0.353 18.475 19.000 -0.286 0.000 0.816 87 A HN 0.473 nan 8.150 nan 0.000 0.477 88 M N 0.207 119.839 119.600 0.054 0.000 2.255 88 M HA 0.203 4.693 4.480 0.017 0.000 0.336 88 M C -1.456 174.835 176.300 -0.015 0.000 1.135 88 M CA -2.402 52.963 55.300 0.108 0.000 1.145 88 M CB 0.103 32.859 32.600 0.261 0.000 1.473 88 M HN 0.008 nan 8.290 nan 0.000 0.462 89 P HA -0.027 nan 4.420 nan 0.000 0.231 89 P C 0.464 177.822 177.300 0.096 0.000 1.168 89 P CA 0.982 64.073 63.100 -0.016 0.000 0.779 89 P CB 0.328 31.935 31.700 -0.155 0.000 0.844 90 E N 0.488 120.720 120.200 0.054 0.000 2.118 90 E HA 0.093 4.453 4.350 0.017 0.000 0.195 90 E C 1.444 178.086 176.600 0.070 0.000 0.992 90 E CA 1.348 57.782 56.400 0.056 0.000 0.804 90 E CB -0.837 28.886 29.700 0.038 0.000 0.741 90 E HN 0.368 nan 8.360 nan 0.000 0.458 91 G N -0.634 108.219 108.800 0.089 0.000 2.615 91 G HA2 -0.147 3.823 3.960 0.017 0.000 0.218 91 G HA3 -0.147 3.823 3.960 0.017 0.000 0.218 91 G C -0.821 174.168 174.900 0.147 0.000 1.339 91 G CA -0.338 44.800 45.100 0.064 0.000 0.884 91 G HN 0.354 nan 8.290 nan 0.000 0.559 92 Y N -3.764 116.599 120.300 0.104 0.000 2.638 92 Y HA 0.748 5.303 4.550 0.008 0.000 0.335 92 Y C -0.376 175.603 175.900 0.131 0.000 1.155 92 Y CA -1.429 56.752 58.100 0.135 0.000 1.046 92 Y CB 1.005 39.593 38.460 0.213 0.000 1.303 92 Y HN 0.832 nan 8.280 nan 0.000 0.460 93 V N 2.690 122.806 119.914 0.336 0.000 2.435 93 V HA 0.410 4.540 4.120 0.017 0.000 0.290 93 V C -0.614 175.667 176.094 0.313 0.000 1.030 93 V CA -0.598 61.838 62.300 0.228 0.000 0.881 93 V CB 1.399 33.308 31.823 0.144 0.000 0.983 93 V HN 0.823 nan 8.190 nan 0.000 0.445 94 Q N 3.483 123.441 119.800 0.263 0.000 2.331 94 Q HA 0.521 4.871 4.340 0.017 0.000 0.267 94 Q C -1.104 174.977 176.000 0.136 0.000 1.006 94 Q CA -0.541 55.409 55.803 0.246 0.000 0.818 94 Q CB 1.973 30.912 28.738 0.334 0.000 1.276 94 Q HN 0.804 nan 8.270 nan 0.000 0.450 95 E N 1.502 121.751 120.200 0.082 0.000 2.222 95 E HA 0.769 5.129 4.350 0.017 0.000 0.267 95 E C -1.538 175.056 176.600 -0.011 0.000 0.884 95 E CA -0.642 55.782 56.400 0.038 0.000 0.764 95 E CB 2.141 31.857 29.700 0.028 0.000 1.169 95 E HN 0.662 nan 8.360 nan 0.000 0.413 96 A N 1.932 124.741 122.820 -0.019 0.000 2.594 96 A HA 0.800 5.130 4.320 0.017 0.000 0.291 96 A C -1.056 176.491 177.584 -0.062 0.000 1.105 96 A CA -0.678 51.299 52.037 -0.100 0.000 0.694 96 A CB 2.192 21.086 19.000 -0.177 0.000 1.291 96 A HN 0.428 nan 8.150 nan 0.000 0.410 97 T N 1.096 115.584 114.554 -0.110 0.000 2.937 97 T HA 0.542 4.902 4.350 0.017 0.000 0.297 97 T C -1.134 173.491 174.700 -0.124 0.000 0.991 97 T CA 0.022 62.093 62.100 -0.048 0.000 0.990 97 T CB 0.599 69.468 68.868 0.000 0.000 0.991 97 T HN 0.416 nan 8.240 nan 0.000 0.440 98 I N 2.895 123.419 120.570 -0.076 0.000 2.354 98 I HA 0.347 4.527 4.170 0.017 0.000 0.286 98 I C 0.210 176.118 176.117 -0.349 0.000 1.007 98 I CA -0.170 61.001 61.300 -0.215 0.000 1.167 98 I CB 1.470 39.394 38.000 -0.127 0.000 1.320 98 I HN 0.475 nan 8.210 nan 0.000 0.458 99 S N 6.243 121.710 115.700 -0.390 0.000 2.429 99 S HA 0.585 5.065 4.470 0.017 0.000 0.302 99 S C -0.512 173.826 174.600 -0.438 0.000 1.115 99 S CA -0.467 57.539 58.200 -0.322 0.000 1.095 99 S CB 0.287 63.370 63.200 -0.194 0.000 0.987 99 S HN 0.227 nan 8.310 nan 0.000 0.474 100 F N 2.322 122.194 119.950 -0.130 0.000 2.410 100 F HA 0.371 4.896 4.527 -0.003 0.000 0.349 100 F C 0.812 176.560 175.800 -0.087 0.000 1.117 100 F CA -0.862 57.088 58.000 -0.083 0.000 1.104 100 F CB 0.872 39.844 39.000 -0.047 0.000 1.122 100 F HN 0.378 nan 8.300 nan 0.000 0.483 101 K N 3.500 123.953 120.400 0.089 0.000 2.447 101 K HA -0.041 4.289 4.320 0.017 0.000 0.281 101 K C -0.068 176.555 176.600 0.039 0.000 1.031 101 K CA 0.451 56.757 56.287 0.032 0.000 1.019 101 K CB 0.163 32.673 32.500 0.017 0.000 0.918 101 K HN 0.724 nan 8.250 nan 0.000 0.476 102 D N 1.747 122.149 120.400 0.004 0.000 3.012 102 D HA -0.209 4.441 4.640 0.017 0.000 0.222 102 D C -0.366 175.927 176.300 -0.012 0.000 1.167 102 D CA 1.299 55.295 54.000 -0.005 0.000 0.854 102 D CB -0.487 40.315 40.800 0.004 0.000 1.107 102 D HN 0.668 nan 8.370 nan 0.000 0.421 103 D N -1.975 118.408 120.400 -0.028 0.000 3.009 103 D HA 0.558 5.208 4.640 0.017 0.000 0.318 103 D C 0.736 176.875 176.300 -0.268 0.000 1.273 103 D CA 0.229 54.175 54.000 -0.089 0.000 1.001 103 D CB 0.784 41.584 40.800 -0.000 0.000 1.411 103 D HN 0.005 nan 8.370 nan 0.000 0.577 104 G N -0.786 107.575 108.800 -0.732 0.000 2.508 104 G HA2 0.490 4.460 3.960 0.017 0.000 0.278 104 G HA3 0.490 4.460 3.960 0.017 0.000 0.278 104 G C -0.474 173.987 174.900 -0.732 0.000 1.389 104 G CA -0.229 44.192 45.100 -1.132 0.000 1.050 104 G HN 0.661 nan 8.290 nan 0.000 0.522 105 N N -3.184 115.217 118.700 -0.499 0.000 2.416 105 N HA 0.470 5.220 4.740 0.017 0.000 0.276 105 N C -1.935 173.797 175.510 0.369 0.000 1.261 105 N CA -0.840 52.213 53.050 0.005 0.000 0.790 105 N CB 1.645 40.113 38.487 -0.031 0.000 1.554 105 N HN 0.313 nan 8.380 nan 0.000 0.481 106 Y N 0.069 120.539 120.300 0.282 0.000 2.341 106 Y HA 0.497 5.039 4.550 -0.013 0.000 0.337 106 Y C -0.183 175.780 175.900 0.106 0.000 1.014 106 Y CA -1.087 57.157 58.100 0.240 0.000 1.111 106 Y CB 1.688 40.306 38.460 0.264 0.000 1.194 106 Y HN 0.440 nan 8.280 nan 0.000 0.462 107 K N 2.328 122.866 120.400 0.230 0.000 2.358 107 K HA 0.544 4.874 4.320 0.017 0.000 0.260 107 K C -0.496 176.149 176.600 0.074 0.000 0.956 107 K CA -0.599 55.758 56.287 0.117 0.000 0.834 107 K CB 1.651 34.202 32.500 0.086 0.000 1.102 107 K HN 0.753 nan 8.250 nan 0.000 0.431 108 T N -0.003 114.584 114.554 0.055 0.000 2.924 108 T HA 0.580 4.940 4.350 0.017 0.000 0.291 108 T C -0.622 174.099 174.700 0.036 0.000 1.045 108 T CA -1.037 61.083 62.100 0.033 0.000 1.015 108 T CB 2.103 70.994 68.868 0.037 0.000 1.103 108 T HN 0.563 nan 8.240 nan 0.000 0.496 109 R N 0.464 120.983 120.500 0.033 0.000 2.564 109 R HA 0.706 5.056 4.340 0.017 0.000 0.284 109 R C -1.886 174.445 176.300 0.052 0.000 1.031 109 R CA -0.660 55.468 56.100 0.045 0.000 0.904 109 R CB 1.797 32.118 30.300 0.036 0.000 1.199 109 R HN 1.084 nan 8.270 nan 0.000 0.443 110 A N 3.289 126.154 122.820 0.073 0.000 2.515 110 A HA 0.493 4.823 4.320 0.017 0.000 0.298 110 A C -1.474 176.145 177.584 0.059 0.000 1.059 110 A CA -0.768 51.312 52.037 0.072 0.000 0.698 110 A CB 1.933 20.990 19.000 0.096 0.000 1.289 110 A HN 0.761 nan 8.150 nan 0.000 0.404 111 E N 0.728 120.944 120.200 0.027 0.000 2.145 111 E HA 0.519 4.879 4.350 0.017 0.000 0.270 111 E C -1.311 175.247 176.600 -0.069 0.000 0.906 111 E CA -0.622 55.771 56.400 -0.012 0.000 0.761 111 E CB 2.135 31.837 29.700 0.003 0.000 1.116 111 E HN 0.357 nan 8.360 nan 0.000 0.408 112 V N 4.621 124.415 119.914 -0.199 0.000 2.378 112 V HA 0.448 4.578 4.120 0.017 0.000 0.288 112 V C -0.138 175.802 176.094 -0.257 0.000 1.016 112 V CA -0.601 61.527 62.300 -0.287 0.000 0.840 112 V CB 0.830 32.317 31.823 -0.560 0.000 0.994 112 V HN 0.698 nan 8.190 nan 0.000 0.431 113 K N 3.280 123.600 120.400 -0.134 0.000 2.499 113 K HA 0.656 4.986 4.320 0.017 0.000 0.284 113 K C -1.742 174.835 176.600 -0.039 0.000 1.039 113 K CA -0.959 55.313 56.287 -0.025 0.000 0.873 113 K CB 1.580 34.089 32.500 0.015 0.000 1.545 113 K HN 0.207 nan 8.250 nan 0.000 0.402 114 F N 1.089 121.024 119.950 -0.025 0.000 2.443 114 F HA 0.354 4.894 4.527 0.023 0.000 0.335 114 F C -0.245 175.543 175.800 -0.021 0.000 1.104 114 F CA -0.273 57.711 58.000 -0.027 0.000 1.013 114 F CB 1.806 40.777 39.000 -0.049 0.000 1.136 114 F HN 0.317 nan 8.300 nan 0.000 0.470 115 E N 3.053 123.339 120.200 0.143 0.000 2.325 115 E HA 0.421 4.781 4.350 0.017 0.000 0.248 115 E C 0.496 177.156 176.600 0.101 0.000 0.912 115 E CA -0.056 56.398 56.400 0.089 0.000 0.782 115 E CB 1.372 31.093 29.700 0.035 0.000 1.264 115 E HN 0.833 nan 8.360 nan 0.000 0.417 116 G N 4.296 113.158 108.800 0.103 0.000 2.536 116 G HA2 -0.298 3.672 3.960 0.017 0.000 0.280 116 G HA3 -0.298 3.672 3.960 0.017 0.000 0.280 116 G C 0.247 175.230 174.900 0.137 0.000 1.152 116 G CA 0.161 45.310 45.100 0.081 0.000 0.970 116 G HN 0.536 nan 8.290 nan 0.000 0.549 117 D N 1.680 122.149 120.400 0.115 0.000 2.427 117 D HA 0.323 4.973 4.640 0.017 0.000 0.224 117 D C 0.379 176.782 176.300 0.172 0.000 1.157 117 D CA 0.829 54.918 54.000 0.148 0.000 0.828 117 D CB 0.280 41.121 40.800 0.068 0.000 0.974 117 D HN 0.322 nan 8.370 nan 0.000 0.498 118 T N 0.944 115.571 114.554 0.122 0.000 2.863 118 T HA 0.271 4.631 4.350 0.017 0.000 0.285 118 T C -0.277 174.244 174.700 -0.299 0.000 1.009 118 T CA -0.625 61.454 62.100 -0.035 0.000 0.989 118 T CB 2.529 71.380 68.868 -0.027 0.000 1.004 118 T HN -0.082 nan 8.240 nan 0.000 0.455 119 L N 4.450 125.417 121.223 -0.427 0.000 2.265 119 L HA 0.576 4.926 4.340 0.017 0.000 0.288 119 L C -0.891 175.837 176.870 -0.236 0.000 1.058 119 L CA -0.275 54.201 54.840 -0.606 0.000 0.809 119 L CB 0.595 42.399 42.059 -0.425 0.000 1.179 119 L HN 0.425 nan 8.230 nan 0.000 0.429 120 V N 5.921 125.713 119.914 -0.202 0.000 2.630 120 V HA 0.465 4.595 4.120 0.017 0.000 0.305 120 V C -0.007 176.061 176.094 -0.044 0.000 1.046 120 V CA -0.819 61.431 62.300 -0.082 0.000 0.934 120 V CB 2.121 33.910 31.823 -0.057 0.000 1.003 120 V HN 0.777 nan 8.190 nan 0.000 0.451 121 N N 3.098 121.806 118.700 0.012 0.000 2.461 121 N HA 0.496 5.246 4.740 0.017 0.000 0.284 121 N C -1.163 174.390 175.510 0.072 0.000 1.049 121 N CA -0.729 52.353 53.050 0.053 0.000 0.889 121 N CB 1.951 40.512 38.487 0.123 0.000 1.365 121 N HN 0.526 nan 8.380 nan 0.000 0.499 122 R N 3.072 123.604 120.500 0.055 0.000 2.360 122 R HA 0.553 4.903 4.340 0.017 0.000 0.318 122 R C -0.753 175.583 176.300 0.059 0.000 0.950 122 R CA -0.416 55.718 56.100 0.056 0.000 0.837 122 R CB 1.467 31.787 30.300 0.032 0.000 1.165 122 R HN 0.459 nan 8.270 nan 0.000 0.458 123 I N 1.160 121.772 120.570 0.070 0.000 2.646 123 I HA 0.403 4.583 4.170 0.017 0.000 0.299 123 I C -0.208 175.911 176.117 0.003 0.000 1.036 123 I CA -0.877 60.452 61.300 0.049 0.000 1.074 123 I CB 2.452 40.495 38.000 0.072 0.000 1.258 123 I HN 0.380 nan 8.210 nan 0.000 0.430 124 E N 5.049 125.238 120.200 -0.018 0.000 2.234 124 E HA 0.636 4.996 4.350 0.017 0.000 0.266 124 E C -1.495 175.062 176.600 -0.072 0.000 0.877 124 E CA -0.753 55.613 56.400 -0.056 0.000 0.758 124 E CB 3.454 33.133 29.700 -0.035 0.000 1.170 124 E HN 0.395 nan 8.360 nan 0.000 0.415 125 L N 2.289 123.435 121.223 -0.129 0.000 2.386 125 L HA 0.544 4.894 4.340 0.017 0.000 0.271 125 L C -1.536 175.268 176.870 -0.111 0.000 0.993 125 L CA -0.539 54.221 54.840 -0.132 0.000 0.819 125 L CB 1.358 43.285 42.059 -0.221 0.000 1.294 125 L HN 0.388 nan 8.230 nan 0.000 0.414 126 K N 3.501 123.882 120.400 -0.031 0.000 2.545 126 K HA 0.569 4.899 4.320 0.017 0.000 0.252 126 K C -0.700 175.986 176.600 0.142 0.000 0.948 126 K CA -0.605 55.702 56.287 0.032 0.000 0.827 126 K CB 2.035 34.560 32.500 0.042 0.000 1.128 126 K HN 0.743 nan 8.250 nan 0.000 0.429 127 G N 3.924 112.847 108.800 0.204 0.000 2.370 127 G HA2 0.633 4.603 3.960 0.017 0.000 0.317 127 G HA3 0.633 4.603 3.960 0.017 0.000 0.317 127 G C -0.302 174.863 174.900 0.442 0.000 1.162 127 G CA -0.585 44.799 45.100 0.474 0.000 0.922 127 G HN 0.625 nan 8.290 nan 0.000 0.454 128 I N -1.013 119.792 120.570 0.391 0.000 2.892 128 I HA 0.634 4.814 4.170 0.017 0.000 0.306 128 I C -0.539 175.591 176.117 0.022 0.000 1.078 128 I CA -1.080 60.346 61.300 0.210 0.000 1.032 128 I CB 2.507 40.570 38.000 0.104 0.000 1.229 128 I HN 0.378 nan 8.210 nan 0.000 0.435 129 D N 1.590 122.007 120.400 0.029 0.000 2.772 129 D HA -0.206 4.444 4.640 0.017 0.000 0.233 129 D C -0.730 175.479 176.300 -0.151 0.000 1.143 129 D CA 1.145 55.107 54.000 -0.064 0.000 0.700 129 D CB -1.260 39.476 40.800 -0.108 0.000 1.076 129 D HN 0.425 nan 8.370 nan 0.000 0.430 130 F N 0.589 120.555 119.950 0.027 0.000 2.375 130 F HA 0.263 4.797 4.527 0.012 0.000 0.333 130 F C 1.631 177.426 175.800 -0.007 0.000 1.104 130 F CA -0.258 57.740 58.000 -0.003 0.000 1.149 130 F CB 0.850 39.841 39.000 -0.015 0.000 1.190 130 F HN -0.410 nan 8.300 nan 0.000 0.533 131 K N 2.113 122.619 120.400 0.178 0.000 2.234 131 K HA 0.100 4.430 4.320 0.017 0.000 0.282 131 K C 0.780 177.431 176.600 0.085 0.000 1.039 131 K CA -0.393 55.950 56.287 0.094 0.000 0.928 131 K CB 1.041 33.573 32.500 0.052 0.000 1.039 131 K HN 0.659 nan 8.250 nan 0.000 0.470 132 E N 1.563 121.800 120.200 0.062 0.000 2.204 132 E HA -0.168 4.192 4.350 0.017 0.000 0.194 132 E C 0.590 177.204 176.600 0.023 0.000 0.989 132 E CA 1.161 57.587 56.400 0.044 0.000 0.824 132 E CB 0.244 29.971 29.700 0.045 0.000 0.756 132 E HN 0.616 nan 8.360 nan 0.000 0.477 133 D N -0.410 120.003 120.400 0.021 0.000 2.363 133 D HA 0.041 4.691 4.640 0.017 0.000 0.214 133 D C 0.898 177.202 176.300 0.006 0.000 1.093 133 D CA -0.091 53.917 54.000 0.012 0.000 0.837 133 D CB -0.093 40.714 40.800 0.013 0.000 0.948 133 D HN -0.076 nan 8.370 nan 0.000 0.507 134 G N 0.559 109.362 108.800 0.006 0.000 2.611 134 G HA2 -0.021 3.949 3.960 0.017 0.000 0.273 134 G HA3 -0.021 3.949 3.960 0.017 0.000 0.273 134 G C 0.919 175.798 174.900 -0.036 0.000 1.305 134 G CA -0.484 44.614 45.100 -0.003 0.000 1.010 134 G HN -0.023 nan 8.290 nan 0.000 0.509 135 N N -0.755 117.917 118.700 -0.046 0.000 2.309 135 N HA -0.088 4.662 4.740 0.017 0.000 0.182 135 N C 2.088 177.495 175.510 -0.171 0.000 1.018 135 N CA 0.759 53.764 53.050 -0.076 0.000 0.876 135 N CB -0.035 38.425 38.487 -0.046 0.000 0.972 135 N HN 0.382 nan 8.380 nan 0.000 0.434 136 I N 0.817 121.245 120.570 -0.236 0.000 2.260 136 I HA -0.084 4.096 4.170 0.017 0.000 0.237 136 I C 2.128 177.962 176.117 -0.472 0.000 1.075 136 I CA 0.669 61.718 61.300 -0.417 0.000 1.376 136 I CB -0.384 37.275 38.000 -0.569 0.000 1.107 136 I HN -0.044 nan 8.210 nan 0.000 0.420 137 L N 0.319 121.344 121.223 -0.329 0.000 2.465 137 L HA -0.008 4.342 4.340 0.017 0.000 0.224 137 L C 2.081 178.884 176.870 -0.112 0.000 1.145 137 L CA 0.919 55.605 54.840 -0.258 0.000 0.834 137 L CB -0.789 41.188 42.059 -0.135 0.000 0.944 137 L HN 0.406 nan 8.230 nan 0.000 0.451 138 G N -2.864 105.880 108.800 -0.094 0.000 3.042 138 G HA2 -0.030 3.940 3.960 0.017 0.000 0.212 138 G HA3 -0.030 3.940 3.960 0.017 0.000 0.212 138 G C 0.346 175.292 174.900 0.076 0.000 1.166 138 G CA -0.285 44.820 45.100 0.008 0.000 0.767 138 G HN 0.537 nan 8.290 nan 0.000 0.546 139 H N -0.149 118.861 119.070 -0.099 0.000 2.672 139 H HA -0.115 4.451 4.556 0.018 0.000 0.325 139 H C 0.468 175.766 175.328 -0.049 0.000 1.158 139 H CA 1.153 57.149 56.048 -0.086 0.000 1.134 139 H CB -1.033 28.677 29.762 -0.087 0.000 1.553 139 H HN 0.472 nan 8.280 nan 0.000 0.419 140 K N 0.821 121.221 120.400 0.001 0.000 2.399 140 K HA 0.294 4.624 4.320 0.017 0.000 0.204 140 K C 0.663 177.273 176.600 0.018 0.000 1.023 140 K CA 0.020 56.316 56.287 0.015 0.000 1.127 140 K CB 1.009 33.510 32.500 0.003 0.000 0.856 140 K HN 0.186 nan 8.250 nan 0.000 0.514 141 L N 1.355 122.585 121.223 0.011 0.000 2.334 141 L HA 0.308 4.658 4.340 0.017 0.000 0.275 141 L C 0.300 177.225 176.870 0.091 0.000 1.036 141 L CA -0.828 54.032 54.840 0.033 0.000 0.807 141 L CB 1.274 43.317 42.059 -0.027 0.000 1.231 141 L HN 0.065 nan 8.230 nan 0.000 0.438 142 E N 0.350 120.618 120.200 0.113 0.000 2.349 142 E HA 0.047 4.407 4.350 0.017 0.000 0.265 142 E C -1.163 175.570 176.600 0.221 0.000 1.064 142 E CA -0.413 56.078 56.400 0.152 0.000 0.886 142 E CB 0.962 30.737 29.700 0.125 0.000 1.036 142 E HN 0.347 nan 8.360 nan 0.000 0.413 143 Y N 4.012 124.370 120.300 0.097 0.000 2.667 143 Y HA 0.100 4.670 4.550 0.033 0.000 0.340 143 Y C -0.877 175.097 175.900 0.123 0.000 1.303 143 Y CA -0.275 57.892 58.100 0.112 0.000 1.769 143 Y CB -0.874 37.633 38.460 0.079 0.000 1.804 143 Y HN 0.470 nan 8.280 nan 0.000 0.451 144 N N 0.822 119.549 118.700 0.046 0.000 3.020 144 N HA 0.393 5.144 4.740 0.017 0.000 0.248 144 N C -2.367 173.262 175.510 0.198 0.000 1.480 144 N CA -1.026 52.059 53.050 0.058 0.000 0.874 144 N CB 1.318 39.858 38.487 0.090 0.000 1.433 144 N HN 0.093 nan 8.380 nan 0.000 0.530 145 Y N -0.378 119.940 120.300 0.030 0.000 2.390 145 Y HA 0.450 5.126 4.550 0.211 0.000 0.324 145 Y C -1.495 174.454 175.900 0.082 0.000 1.151 145 Y CA -0.729 57.419 58.100 0.080 0.000 1.053 145 Y CB 1.534 40.043 38.460 0.082 0.000 1.277 145 Y HN 0.627 nan 8.280 nan 0.000 0.432 146 N N 1.783 120.407 118.700 -0.127 0.000 2.463 146 N HA 0.333 5.083 4.740 0.017 0.000 0.270 146 N C -0.648 174.908 175.510 0.077 0.000 1.205 146 N CA -0.407 52.628 53.050 -0.024 0.000 0.974 146 N CB 1.229 39.674 38.487 -0.070 0.000 1.197 146 N HN 0.497 nan 8.380 nan 0.000 0.504 147 S N -0.105 115.633 115.700 0.063 0.000 2.576 147 S HA 0.273 4.753 4.470 0.017 0.000 0.276 147 S C -0.163 174.467 174.600 0.049 0.000 1.339 147 S CA -0.168 58.047 58.200 0.024 0.000 1.039 147 S CB -0.061 63.139 63.200 0.001 0.000 0.902 147 S HN 0.791 nan 8.310 nan 0.000 0.516 148 H N -0.442 118.604 119.070 -0.039 0.000 2.948 148 H HA 0.589 5.140 4.556 -0.009 0.000 0.315 148 H C -1.638 173.598 175.328 -0.154 0.000 1.360 148 H CA -1.153 54.843 56.048 -0.087 0.000 1.125 148 H CB 0.638 30.344 29.762 -0.093 0.000 1.844 148 H HN 0.378 nan 8.280 nan 0.000 0.529 149 N N 0.146 118.805 118.700 -0.068 0.000 2.321 149 N HA 0.433 5.183 4.740 0.017 0.000 0.299 149 N C -1.207 174.078 175.510 -0.374 0.000 1.048 149 N CA -0.692 52.206 53.050 -0.253 0.000 0.836 149 N CB 2.749 40.967 38.487 -0.448 0.000 1.269 149 N HN 0.419 nan 8.380 nan 0.000 0.486 150 V N 2.955 122.632 119.914 -0.396 0.000 2.347 150 V HA 0.319 4.449 4.120 0.017 0.000 0.280 150 V C -0.785 175.175 176.094 -0.224 0.000 1.021 150 V CA -0.699 61.425 62.300 -0.293 0.000 0.847 150 V CB -0.079 31.591 31.823 -0.255 0.000 0.990 150 V HN 0.470 nan 8.190 nan 0.000 0.444 151 Y N 5.142 125.521 120.300 0.131 0.000 2.336 151 Y HA 0.599 5.160 4.550 0.018 0.000 0.335 151 Y C 0.347 176.277 175.900 0.050 0.000 1.046 151 Y CA -0.368 57.785 58.100 0.088 0.000 1.198 151 Y CB 0.890 39.399 38.460 0.081 0.000 1.182 151 Y HN 0.453 nan 8.280 nan 0.000 0.502 152 I N 2.282 122.885 120.570 0.054 0.000 2.530 152 I HA 0.556 4.736 4.170 0.017 0.000 0.297 152 I C -0.037 176.065 176.117 -0.026 0.000 1.011 152 I CA -0.588 60.682 61.300 -0.049 0.000 1.107 152 I CB 2.384 40.227 38.000 -0.261 0.000 1.285 152 I HN 0.541 nan 8.210 nan 0.000 0.436 153 T N 3.248 117.795 114.554 -0.012 0.000 2.868 153 T HA 0.724 5.084 4.350 0.017 0.000 0.306 153 T C -1.127 173.545 174.700 -0.047 0.000 1.224 153 T CA -0.434 61.669 62.100 0.005 0.000 1.012 153 T CB 1.604 70.490 68.868 0.030 0.000 1.221 153 T HN 0.682 nan 8.240 nan 0.000 0.499 154 A N 1.867 124.667 122.820 -0.033 0.000 2.340 154 A HA 0.602 4.932 4.320 0.017 0.000 0.268 154 A C -0.327 177.212 177.584 -0.075 0.000 1.100 154 A CA -0.264 51.727 52.037 -0.077 0.000 0.803 154 A CB 0.416 19.396 19.000 -0.033 0.000 1.043 154 A HN 0.729 nan 8.150 nan 0.000 0.488 155 D N 1.084 121.416 120.400 -0.113 0.000 2.412 155 D HA 0.266 4.917 4.640 0.017 0.000 0.276 155 D C 0.789 177.050 176.300 -0.065 0.000 1.196 155 D CA -0.277 53.674 54.000 -0.082 0.000 0.905 155 D CB 0.463 41.199 40.800 -0.107 0.000 1.081 155 D HN 0.515 nan 8.370 nan 0.000 0.502 156 K N 0.818 121.197 120.400 -0.035 0.000 2.063 156 K HA -0.172 4.158 4.320 0.017 0.000 0.208 156 K C 1.610 178.203 176.600 -0.011 0.000 1.048 156 K CA 1.167 57.443 56.287 -0.018 0.000 0.928 156 K CB 0.244 32.740 32.500 -0.006 0.000 0.713 156 K HN 0.460 nan 8.250 nan 0.000 0.442 157 Q N 0.369 120.163 119.800 -0.009 0.000 2.291 157 Q HA -0.115 4.235 4.340 0.017 0.000 0.206 157 Q C 0.987 176.987 176.000 -0.001 0.000 0.976 157 Q CA 1.190 56.992 55.803 -0.002 0.000 0.875 157 Q CB 0.156 28.893 28.738 -0.000 0.000 0.927 157 Q HN 0.216 nan 8.270 nan 0.000 0.450 158 K N -0.339 120.055 120.400 -0.009 0.000 2.413 158 K HA 0.127 4.457 4.320 0.017 0.000 0.204 158 K C -0.362 176.239 176.600 0.001 0.000 1.041 158 K CA -0.193 56.093 56.287 -0.003 0.000 1.082 158 K CB 0.820 33.314 32.500 -0.010 0.000 0.871 158 K HN 0.048 nan 8.250 nan 0.000 0.535 159 N N 1.373 120.070 118.700 -0.005 0.000 2.725 159 N HA -0.166 4.584 4.740 0.017 0.000 0.251 159 N C -0.221 175.291 175.510 0.004 0.000 1.031 159 N CA 1.183 54.242 53.050 0.014 0.000 0.720 159 N CB -0.862 37.655 38.487 0.051 0.000 0.930 159 N HN 0.568 nan 8.380 nan 0.000 0.543 160 G N -0.816 107.898 108.800 -0.143 0.000 2.976 160 G HA2 0.815 4.785 3.960 0.017 0.000 0.276 160 G HA3 0.815 4.785 3.960 0.017 0.000 0.276 160 G C -0.383 174.149 174.900 -0.614 0.000 1.207 160 G CA -0.229 44.605 45.100 -0.443 0.000 0.803 160 G HN 0.291 nan 8.290 nan 0.000 0.572 161 I N -3.311 116.815 120.570 -0.740 0.000 3.264 161 I HA 0.874 5.054 4.170 0.017 0.000 0.315 161 I C -1.176 174.746 176.117 -0.325 0.000 1.154 161 I CA -1.238 59.742 61.300 -0.533 0.000 0.962 161 I CB 2.556 40.144 38.000 -0.687 0.000 1.265 161 I HN 0.329 nan 8.210 nan 0.000 0.463 162 K N 1.376 121.648 120.400 -0.214 0.000 2.426 162 K HA 0.882 5.212 4.320 0.017 0.000 0.251 162 K C -1.473 175.077 176.600 -0.083 0.000 0.941 162 K CA -0.866 55.316 56.287 -0.174 0.000 0.808 162 K CB 2.446 34.874 32.500 -0.121 0.000 1.265 162 K HN 0.870 nan 8.250 nan 0.000 0.432 163 A N 2.046 124.819 122.820 -0.079 0.000 2.475 163 A HA 0.623 4.953 4.320 0.017 0.000 0.301 163 A C -1.483 176.212 177.584 0.186 0.000 1.059 163 A CA -0.690 51.413 52.037 0.110 0.000 0.710 163 A CB 1.403 20.530 19.000 0.212 0.000 1.288 163 A HN 0.806 nan 8.150 nan 0.000 0.408 164 N N 0.619 119.536 118.700 0.362 0.000 2.446 164 N HA 0.722 5.472 4.740 0.017 0.000 0.272 164 N C -1.626 174.222 175.510 0.564 0.000 1.127 164 N CA -0.381 52.911 53.050 0.403 0.000 0.896 164 N CB 2.036 40.738 38.487 0.358 0.000 1.658 164 N HN 0.870 nan 8.380 nan 0.000 0.483 165 F N -0.085 120.001 119.950 0.227 0.000 2.770 165 F HA 0.564 5.065 4.527 -0.045 0.000 0.313 165 F C -1.780 174.061 175.800 0.069 0.000 1.154 165 F CA -1.064 57.042 58.000 0.177 0.000 0.923 165 F CB 0.859 39.948 39.000 0.149 0.000 1.301 165 F HN -0.006 nan 8.300 nan 0.000 0.449 166 K N 2.457 122.972 120.400 0.191 0.000 2.138 166 K HA 0.674 5.004 4.320 0.017 0.000 0.263 166 K C -0.988 175.614 176.600 0.003 0.000 0.965 166 K CA -0.473 55.821 56.287 0.013 0.000 0.868 166 K CB 2.300 34.812 32.500 0.019 0.000 1.083 166 K HN 0.721 nan 8.250 nan 0.000 0.443 167 I N 1.554 122.043 120.570 -0.135 0.000 2.603 167 I HA 0.428 4.608 4.170 0.017 0.000 0.300 167 I C 0.042 176.012 176.117 -0.246 0.000 1.017 167 I CA -0.880 60.281 61.300 -0.233 0.000 1.098 167 I CB 1.845 39.642 38.000 -0.339 0.000 1.279 167 I HN 0.241 nan 8.210 nan 0.000 0.437 168 R N 3.659 123.975 120.500 -0.306 0.000 2.407 168 R HA 0.360 4.710 4.340 0.017 0.000 0.298 168 R C -1.192 174.979 176.300 -0.214 0.000 1.166 168 R CA -0.604 55.377 56.100 -0.198 0.000 1.006 168 R CB 0.456 30.689 30.300 -0.112 0.000 1.145 168 R HN 0.525 nan 8.270 nan 0.000 0.538 169 H N 1.844 120.907 119.070 -0.013 0.000 2.620 169 H HA 0.171 4.719 4.556 -0.013 0.000 0.313 169 H C -0.137 175.205 175.328 0.024 0.000 1.075 169 H CA -0.284 55.773 56.048 0.016 0.000 1.397 169 H CB 0.949 30.760 29.762 0.083 0.000 1.446 169 H HN 0.378 nan 8.280 nan 0.000 0.493 170 N N 3.913 122.703 118.700 0.150 0.000 2.497 170 N HA 0.114 4.864 4.740 0.017 0.000 0.271 170 N C 0.338 175.905 175.510 0.095 0.000 1.142 170 N CA 0.069 53.177 53.050 0.097 0.000 0.965 170 N CB 1.381 39.915 38.487 0.078 0.000 1.077 170 N HN 0.458 nan 8.380 nan 0.000 0.462 171 I N 0.961 121.574 120.570 0.071 0.000 2.676 171 I HA 0.050 4.230 4.170 0.017 0.000 0.309 171 I C 1.874 178.020 176.117 0.049 0.000 0.990 171 I CA -0.630 60.704 61.300 0.056 0.000 1.168 171 I CB 1.357 39.384 38.000 0.045 0.000 1.343 171 I HN 0.573 nan 8.210 nan 0.000 0.482 172 E N 1.997 122.223 120.200 0.045 0.000 2.209 172 E HA -0.282 4.078 4.350 0.017 0.000 0.196 172 E C 0.844 177.464 176.600 0.033 0.000 0.993 172 E CA 1.663 58.088 56.400 0.041 0.000 0.819 172 E CB -0.244 29.478 29.700 0.037 0.000 0.745 172 E HN 0.788 nan 8.360 nan 0.000 0.477 173 D N -0.199 120.219 120.400 0.029 0.000 2.323 173 D HA 0.012 4.662 4.640 0.017 0.000 0.209 173 D C 1.545 177.859 176.300 0.024 0.000 0.973 173 D CA 1.107 55.121 54.000 0.024 0.000 0.874 173 D CB 0.438 41.250 40.800 0.021 0.000 0.930 173 D HN 0.413 nan 8.370 nan 0.000 0.521 174 G N -0.699 108.118 108.800 0.028 0.000 2.380 174 G HA2 -0.197 3.773 3.960 0.017 0.000 0.197 174 G HA3 -0.197 3.773 3.960 0.017 0.000 0.197 174 G C 0.403 175.319 174.900 0.027 0.000 1.001 174 G CA 0.266 45.383 45.100 0.027 0.000 0.668 174 G HN 0.549 nan 8.290 nan 0.000 0.483 175 S N -0.562 115.154 115.700 0.027 0.000 2.632 175 S HA 0.778 5.258 4.470 0.017 0.000 0.267 175 S C 0.558 175.179 174.600 0.036 0.000 1.193 175 S CA 0.430 58.646 58.200 0.027 0.000 1.003 175 S CB 1.128 64.343 63.200 0.024 0.000 1.073 175 S HN 1.596 nan 8.310 nan 0.000 0.553 176 V N 0.347 120.283 119.914 0.037 0.000 3.074 176 V HA 0.789 4.919 4.120 0.017 0.000 0.314 176 V C -1.190 174.942 176.094 0.063 0.000 1.117 176 V CA -0.984 61.346 62.300 0.050 0.000 1.014 176 V CB 1.556 33.399 31.823 0.034 0.000 1.057 176 V HN 0.769 nan 8.190 nan 0.000 0.438 177 Q N 1.817 121.679 119.800 0.102 0.000 2.341 177 Q HA 0.663 5.013 4.340 0.017 0.000 0.268 177 Q C -1.415 174.672 176.000 0.145 0.000 1.013 177 Q CA -0.328 55.555 55.803 0.133 0.000 0.798 177 Q CB 1.421 30.260 28.738 0.169 0.000 1.253 177 Q HN 0.869 nan 8.270 nan 0.000 0.457 178 L N 2.565 123.843 121.223 0.091 0.000 2.375 178 L HA 0.920 5.270 4.340 0.017 0.000 0.271 178 L C -0.095 176.790 176.870 0.026 0.000 1.107 178 L CA -0.633 54.226 54.840 0.031 0.000 0.806 178 L CB 1.326 43.383 42.059 -0.003 0.000 1.146 178 L HN 0.810 nan 8.230 nan 0.000 0.447 179 A N 1.693 124.461 122.820 -0.087 0.000 2.609 179 A HA 0.633 4.963 4.320 0.017 0.000 0.291 179 A C -1.875 175.555 177.584 -0.258 0.000 1.096 179 A CA -0.526 51.370 52.037 -0.235 0.000 0.684 179 A CB 1.958 20.729 19.000 -0.382 0.000 1.282 179 A HN 0.696 nan 8.150 nan 0.000 0.412 180 D N -1.011 119.204 120.400 -0.309 0.000 2.780 180 D HA 0.548 5.198 4.640 0.017 0.000 0.242 180 D C -1.171 174.957 176.300 -0.286 0.000 1.135 180 D CA -0.106 53.736 54.000 -0.263 0.000 0.859 180 D CB 1.267 41.956 40.800 -0.185 0.000 1.530 180 D HN 0.648 nan 8.370 nan 0.000 0.493 181 H N 2.516 121.303 119.070 -0.472 0.000 2.539 181 H HA 0.437 5.022 4.556 0.048 0.000 0.332 181 H C -1.934 173.283 175.328 -0.185 0.000 1.031 181 H CA -0.712 55.072 56.048 -0.439 0.000 1.206 181 H CB 0.683 29.924 29.762 -0.869 0.000 1.446 181 H HN 0.356 nan 8.280 nan 0.000 0.496 182 Y N 4.396 124.444 120.300 -0.419 0.000 2.361 182 Y HA 0.339 4.898 4.550 0.016 0.000 0.337 182 Y C -1.178 174.563 175.900 -0.266 0.000 0.965 182 Y CA -0.613 57.353 58.100 -0.224 0.000 1.091 182 Y CB 1.498 39.868 38.460 -0.150 0.000 1.182 182 Y HN 0.755 nan 8.280 nan 0.000 0.450 183 Q N 4.274 123.710 119.800 -0.608 0.000 2.423 183 Q HA 0.485 4.835 4.340 0.017 0.000 0.278 183 Q C -1.930 173.812 176.000 -0.430 0.000 1.097 183 Q CA -0.885 54.687 55.803 -0.385 0.000 0.809 183 Q CB 2.316 31.027 28.738 -0.045 0.000 1.391 183 Q HN 0.737 nan 8.270 nan 0.000 0.428 184 Q N 2.290 121.953 119.800 -0.227 0.000 2.289 184 Q HA 0.410 4.760 4.340 0.017 0.000 0.270 184 Q C -1.804 174.159 176.000 -0.062 0.000 1.038 184 Q CA -0.587 55.111 55.803 -0.174 0.000 0.812 184 Q CB 1.892 30.540 28.738 -0.151 0.000 1.300 184 Q HN 0.675 nan 8.270 nan 0.000 0.427 185 N N 1.087 119.725 118.700 -0.103 0.000 2.321 185 N HA 0.569 5.319 4.740 0.017 0.000 0.299 185 N C -1.464 174.028 175.510 -0.029 0.000 1.048 185 N CA -0.170 52.858 53.050 -0.038 0.000 0.836 185 N CB 2.156 40.529 38.487 -0.189 0.000 1.269 185 N HN 0.300 nan 8.380 nan 0.000 0.486 186 T N 2.176 116.812 114.554 0.136 0.000 2.879 186 T HA 0.477 4.837 4.350 0.017 0.000 0.290 186 T C -2.733 172.124 174.700 0.262 0.000 0.993 186 T CA -1.151 61.040 62.100 0.151 0.000 0.975 186 T CB 2.132 71.058 68.868 0.097 0.000 0.981 186 T HN 0.304 nan 8.240 nan 0.000 0.439 187 P HA 0.303 nan 4.420 nan 0.000 0.271 187 P C 0.383 177.779 177.300 0.160 0.000 1.218 187 P CA -0.276 62.968 63.100 0.240 0.000 0.780 187 P CB 1.239 33.054 31.700 0.191 0.000 0.901 188 I N 0.744 121.398 120.570 0.140 0.000 2.494 188 I HA 0.032 4.212 4.170 0.017 0.000 0.250 188 I C 1.718 177.876 176.117 0.067 0.000 1.112 188 I CA 0.876 62.233 61.300 0.094 0.000 1.438 188 I CB -0.525 37.523 38.000 0.080 0.000 1.111 188 I HN 0.436 nan 8.210 nan 0.000 0.431 189 G N 0.699 109.535 108.800 0.061 0.000 2.563 189 G HA2 0.143 4.113 3.960 0.017 0.000 0.283 189 G HA3 0.143 4.113 3.960 0.017 0.000 0.283 189 G C -0.422 174.501 174.900 0.039 0.000 1.309 189 G CA -0.054 45.070 45.100 0.041 0.000 1.022 189 G HN 0.394 nan 8.290 nan 0.000 0.501 190 D N -1.678 118.738 120.400 0.026 0.000 2.501 190 D HA 0.306 4.956 4.640 0.017 0.000 0.226 190 D C 0.989 177.298 176.300 0.016 0.000 1.198 190 D CA -0.145 53.869 54.000 0.024 0.000 0.830 190 D CB 0.435 41.247 40.800 0.020 0.000 1.014 190 D HN 0.527 nan 8.370 nan 0.000 0.496 191 G N 0.914 109.721 108.800 0.011 0.000 2.557 191 G HA2 0.526 4.496 3.960 0.017 0.000 0.292 191 G HA3 0.526 4.496 3.960 0.017 0.000 0.292 191 G C -2.015 172.885 174.900 -0.000 0.000 1.237 191 G CA -1.231 43.869 45.100 0.000 0.000 0.978 191 G HN 0.091 nan 8.290 nan 0.000 0.498 192 P HA 0.407 nan 4.420 nan 0.000 0.278 192 P C -0.461 176.824 177.300 -0.026 0.000 1.238 192 P CA -0.181 62.913 63.100 -0.010 0.000 0.794 192 P CB 1.488 33.179 31.700 -0.015 0.000 0.955 193 V N -0.277 119.631 119.914 -0.010 0.000 3.102 193 V HA 0.557 4.687 4.120 0.017 0.000 0.312 193 V C -0.504 175.598 176.094 0.014 0.000 1.135 193 V CA -1.257 61.026 62.300 -0.027 0.000 1.022 193 V CB 1.815 33.651 31.823 0.021 0.000 1.056 193 V HN 0.314 nan 8.190 nan 0.000 0.436 194 L N 2.634 123.862 121.223 0.009 0.000 2.264 194 L HA 0.532 4.882 4.340 0.017 0.000 0.289 194 L C -0.609 176.330 176.870 0.114 0.000 1.044 194 L CA -0.355 54.498 54.840 0.023 0.000 0.807 194 L CB 1.270 43.300 42.059 -0.049 0.000 1.192 194 L HN 0.500 nan 8.230 nan 0.000 0.425 195 L N 6.110 127.377 121.223 0.073 0.000 2.262 195 L HA 0.456 4.806 4.340 0.017 0.000 0.288 195 L C -1.787 175.136 176.870 0.088 0.000 1.035 195 L CA -1.651 53.227 54.840 0.062 0.000 0.820 195 L CB 0.987 43.065 42.059 0.033 0.000 1.204 195 L HN 0.441 nan 8.230 nan 0.000 0.424 196 P HA 0.262 nan 4.420 nan 0.000 0.278 196 P C -1.063 176.354 177.300 0.195 0.000 1.266 196 P CA -0.565 62.694 63.100 0.265 0.000 0.807 196 P CB 1.486 33.368 31.700 0.305 0.000 1.094 197 D N 0.274 120.772 120.400 0.164 0.000 2.388 197 D HA 0.159 4.809 4.640 0.017 0.000 0.254 197 D C 0.060 176.412 176.300 0.088 0.000 1.111 197 D CA -0.233 53.804 54.000 0.061 0.000 0.993 197 D CB 0.507 41.307 40.800 0.000 0.000 1.118 197 D HN 0.266 nan 8.370 nan 0.000 0.502 198 N N 1.750 120.503 118.700 0.089 0.000 2.411 198 N HA 0.022 4.772 4.740 0.017 0.000 0.261 198 N C 0.106 175.734 175.510 0.195 0.000 1.248 198 N CA 0.543 53.670 53.050 0.129 0.000 0.885 198 N CB 0.164 38.711 38.487 0.099 0.000 1.062 198 N HN 0.455 nan 8.380 nan 0.000 0.471 199 H N -0.346 118.771 119.070 0.077 0.000 2.928 199 H HA 0.449 5.016 4.556 0.019 0.000 0.285 199 H C -1.257 174.188 175.328 0.195 0.000 1.438 199 H CA -0.871 55.230 56.048 0.087 0.000 1.176 199 H CB 0.864 30.584 29.762 -0.069 0.000 1.864 199 H HN 0.511 nan 8.280 nan 0.000 0.567 200 Y N -0.441 119.828 120.300 -0.051 0.000 2.615 200 Y HA 0.697 5.254 4.550 0.011 0.000 0.341 200 Y C -1.881 173.908 175.900 -0.185 0.000 1.089 200 Y CA -1.441 56.521 58.100 -0.229 0.000 1.049 200 Y CB 1.721 39.944 38.460 -0.395 0.000 1.296 200 Y HN 0.493 nan 8.280 nan 0.000 0.470 201 L N 2.905 124.061 121.223 -0.111 0.000 2.319 201 L HA 0.453 4.803 4.340 0.017 0.000 0.281 201 L C -0.199 176.596 176.870 -0.125 0.000 1.005 201 L CA -0.901 53.833 54.840 -0.177 0.000 0.828 201 L CB 1.928 43.901 42.059 -0.144 0.000 1.227 201 L HN 0.799 nan 8.230 nan 0.000 0.415 202 S N 2.273 117.894 115.700 -0.132 0.000 2.465 202 S HA 0.525 5.005 4.470 0.017 0.000 0.279 202 S C 0.001 174.521 174.600 -0.133 0.000 1.201 202 S CA -0.392 57.762 58.200 -0.076 0.000 1.053 202 S CB 0.419 63.602 63.200 -0.028 0.000 0.953 202 S HN 0.689 nan 8.310 nan 0.000 0.488 203 T N 2.418 116.843 114.554 -0.216 0.000 2.907 203 T HA 0.704 5.064 4.350 0.017 0.000 0.292 203 T C -1.186 173.409 174.700 -0.174 0.000 1.043 203 T CA -0.940 61.024 62.100 -0.226 0.000 1.003 203 T CB 1.597 70.225 68.868 -0.400 0.000 1.084 203 T HN 0.739 nan 8.240 nan 0.000 0.483 204 Q N 1.041 120.821 119.800 -0.032 0.000 2.289 204 Q HA 0.716 5.066 4.340 0.017 0.000 0.270 204 Q C -1.540 174.525 176.000 0.108 0.000 1.038 204 Q CA -0.949 54.885 55.803 0.051 0.000 0.812 204 Q CB 2.129 30.917 28.738 0.084 0.000 1.300 204 Q HN 0.616 nan 8.270 nan 0.000 0.427 205 S N 0.786 116.562 115.700 0.128 0.000 2.599 205 S HA 0.967 5.447 4.470 0.017 0.000 0.294 205 S C -1.243 173.420 174.600 0.105 0.000 1.094 205 S CA -0.653 57.610 58.200 0.106 0.000 0.931 205 S CB 1.950 65.213 63.200 0.106 0.000 1.093 205 S HN 0.853 nan 8.310 nan 0.000 0.488 206 A N 1.581 124.430 122.820 0.048 0.000 2.402 206 A HA 0.713 5.043 4.320 0.017 0.000 0.291 206 A C -1.664 175.905 177.584 -0.025 0.000 1.051 206 A CA -0.493 51.563 52.037 0.032 0.000 0.716 206 A CB 0.519 19.550 19.000 0.052 0.000 1.223 206 A HN 0.517 nan 8.150 nan 0.000 0.425 207 L N 2.249 123.426 121.223 -0.077 0.000 2.309 207 L HA 0.797 5.147 4.340 0.017 0.000 0.282 207 L C 0.754 177.598 176.870 -0.044 0.000 1.036 207 L CA 0.470 55.197 54.840 -0.188 0.000 0.806 207 L CB 1.635 43.353 42.059 -0.569 0.000 1.220 207 L HN 0.958 nan 8.230 nan 0.000 0.429 208 S N 1.747 117.489 115.700 0.071 0.000 2.705 208 S HA 0.816 5.296 4.470 0.017 0.000 0.280 208 S C -1.177 173.515 174.600 0.153 0.000 1.174 208 S CA -1.067 57.235 58.200 0.170 0.000 0.823 208 S CB 2.248 65.496 63.200 0.079 0.000 1.162 208 S HN 0.307 nan 8.310 nan 0.000 0.487 209 K N 0.672 121.126 120.400 0.090 0.000 2.385 209 K HA 0.496 4.826 4.320 0.017 0.000 0.248 209 K C -1.695 174.998 176.600 0.155 0.000 0.955 209 K CA -0.551 55.773 56.287 0.062 0.000 0.816 209 K CB 1.751 34.231 32.500 -0.033 0.000 1.250 209 K HN 0.777 nan 8.250 nan 0.000 0.434 210 D N 3.157 123.756 120.400 0.332 0.000 2.313 210 D HA 0.153 4.803 4.640 0.017 0.000 0.239 210 D C -1.412 174.921 176.300 0.054 0.000 1.142 210 D CA -1.886 52.175 54.000 0.102 0.000 0.847 210 D CB 1.330 42.099 40.800 -0.052 0.000 1.082 210 D HN 0.113 nan 8.370 nan 0.000 0.480 211 P HA -0.065 nan 4.420 nan 0.000 0.225 211 P C 0.479 177.770 177.300 -0.015 0.000 1.148 211 P CA 0.623 63.728 63.100 0.009 0.000 0.779 211 P CB 0.561 32.264 31.700 0.005 0.000 0.780 212 N N -0.180 118.495 118.700 -0.041 0.000 2.280 212 N HA 0.012 4.762 4.740 0.017 0.000 0.192 212 N C 0.149 175.607 175.510 -0.086 0.000 1.109 212 N CA 0.082 53.099 53.050 -0.054 0.000 0.855 212 N CB 0.466 38.921 38.487 -0.053 0.000 0.974 212 N HN 0.184 nan 8.380 nan 0.000 0.482 213 E N 0.811 120.931 120.200 -0.133 0.000 2.156 213 E HA 0.205 4.565 4.350 0.017 0.000 0.279 213 E C 0.016 176.548 176.600 -0.113 0.000 0.965 213 E CA -0.228 56.042 56.400 -0.216 0.000 0.789 213 E CB 1.212 30.573 29.700 -0.565 0.000 1.098 213 E HN -0.200 nan 8.360 nan 0.000 0.397 214 K N 2.243 122.603 120.400 -0.066 0.000 2.352 214 K HA 0.246 4.576 4.320 0.017 0.000 0.194 214 K C 0.158 176.778 176.600 0.033 0.000 1.038 214 K CA 0.098 56.383 56.287 -0.004 0.000 1.023 214 K CB 0.374 32.870 32.500 -0.006 0.000 0.840 214 K HN 0.324 nan 8.250 nan 0.000 0.519 215 R N 1.223 121.737 120.500 0.022 0.000 2.615 215 R HA 0.071 4.421 4.340 0.017 0.000 0.270 215 R C -0.358 176.062 176.300 0.200 0.000 1.081 215 R CA -0.502 55.647 56.100 0.082 0.000 1.154 215 R CB 0.299 30.634 30.300 0.058 0.000 1.063 215 R HN -0.023 nan 8.270 nan 0.000 0.519 216 D N 1.940 122.482 120.400 0.236 0.000 2.401 216 D HA 0.009 4.659 4.640 0.017 0.000 0.254 216 D C -0.412 176.162 176.300 0.457 0.000 1.192 216 D CA 0.622 54.829 54.000 0.346 0.000 0.885 216 D CB 0.296 41.294 40.800 0.330 0.000 1.147 216 D HN 0.511 nan 8.370 nan 0.000 0.478 217 H N 1.621 120.736 119.070 0.075 0.000 2.942 217 H HA 0.607 5.174 4.556 0.019 0.000 0.316 217 H C -1.536 173.311 175.328 -0.802 0.000 1.323 217 H CA -1.148 54.741 56.048 -0.265 0.000 1.144 217 H CB 1.103 30.786 29.762 -0.132 0.000 1.866 217 H HN 0.412 nan 8.280 nan 0.000 0.545 218 M N 1.820 120.930 119.600 -0.816 0.000 2.322 218 M HA 0.435 4.925 4.480 0.017 0.000 0.285 218 M C -2.217 173.994 176.300 -0.150 0.000 1.119 218 M CA -0.683 54.253 55.300 -0.608 0.000 0.953 218 M CB 2.164 34.276 32.600 -0.812 0.000 1.701 218 M HN 0.381 nan 8.290 nan 0.000 0.479 219 V N 4.906 124.785 119.914 -0.058 0.000 2.459 219 V HA 0.637 4.767 4.120 0.017 0.000 0.295 219 V C -1.002 175.082 176.094 -0.016 0.000 1.029 219 V CA -0.713 61.575 62.300 -0.020 0.000 0.874 219 V CB 1.637 33.461 31.823 0.001 0.000 0.985 219 V HN 0.768 nan 8.190 nan 0.000 0.438 220 L N 5.896 127.112 121.223 -0.012 0.000 2.365 220 L HA 0.808 5.158 4.340 0.017 0.000 0.273 220 L C -1.177 175.652 176.870 -0.068 0.000 1.000 220 L CA -0.447 54.385 54.840 -0.013 0.000 0.819 220 L CB 1.755 43.863 42.059 0.081 0.000 1.284 220 L HN 0.632 nan 8.230 nan 0.000 0.418 221 L N 4.066 125.237 121.223 -0.087 0.000 2.381 221 L HA 0.691 5.042 4.340 0.017 0.000 0.274 221 L C -1.108 175.651 176.870 -0.185 0.000 0.988 221 L CA 0.122 54.865 54.840 -0.162 0.000 0.824 221 L CB 1.738 43.715 42.059 -0.137 0.000 1.263 221 L HN 0.808 nan 8.230 nan 0.000 0.410 222 E N 3.462 123.478 120.200 -0.306 0.000 2.356 222 E HA 0.548 4.908 4.350 0.017 0.000 0.275 222 E C -1.918 174.421 176.600 -0.434 0.000 0.904 222 E CA -0.600 55.652 56.400 -0.247 0.000 0.757 222 E CB 1.693 31.325 29.700 -0.112 0.000 1.232 222 E HN 0.539 nan 8.360 nan 0.000 0.442 223 F N 2.250 122.189 119.950 -0.019 0.000 2.507 223 F HA 0.497 5.036 4.527 0.021 0.000 0.328 223 F C -0.707 175.070 175.800 -0.039 0.000 1.136 223 F CA -0.769 57.222 58.000 -0.014 0.000 0.930 223 F CB 1.864 40.857 39.000 -0.011 0.000 1.166 223 F HN 0.104 nan 8.300 nan 0.000 0.436 224 V N 2.207 122.199 119.914 0.130 0.000 2.638 224 V HA 0.673 4.803 4.120 0.017 0.000 0.306 224 V C -0.621 175.472 176.094 -0.001 0.000 1.052 224 V CA -0.608 61.706 62.300 0.023 0.000 0.885 224 V CB 2.244 34.056 31.823 -0.019 0.000 0.999 224 V HN 0.789 nan 8.190 nan 0.000 0.424 225 T N 2.992 117.501 114.554 -0.074 0.000 2.916 225 T HA 0.712 5.072 4.350 0.017 0.000 0.298 225 T C -0.146 174.394 174.700 -0.266 0.000 1.031 225 T CA -0.354 61.665 62.100 -0.134 0.000 0.993 225 T CB 1.874 70.686 68.868 -0.093 0.000 1.045 225 T HN 0.991 nan 8.240 nan 0.000 0.454 226 A N 2.059 124.631 122.820 -0.412 0.000 2.354 226 A HA 0.848 5.178 4.320 0.017 0.000 0.269 226 A C 0.150 177.447 177.584 -0.478 0.000 1.109 226 A CA -0.483 51.214 52.037 -0.567 0.000 0.800 226 A CB 0.130 18.454 19.000 -1.127 0.000 1.045 226 A HN 1.192 nan 8.150 nan 0.000 0.489 227 A N 1.585 124.052 122.820 -0.588 0.000 2.515 227 A HA 0.793 5.123 4.320 0.017 0.000 0.298 227 A C 0.281 177.560 177.584 -0.509 0.000 1.059 227 A CA -0.041 51.638 52.037 -0.596 0.000 0.698 227 A CB 1.141 19.662 19.000 -0.798 0.000 1.289 227 A HN 1.756 nan 8.150 nan 0.000 0.404 228 G N 0.000 108.678 108.800 -0.203 0.000 5.446 228 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 228 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 228 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925