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 3cdo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRVCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.847 176.300 -0.755 0.000 1.140 1 M CA 0.000 54.805 55.300 -0.824 0.000 0.988 1 M CB 0.000 31.645 32.600 -1.592 0.000 1.302 2 N N 2.036 120.332 118.700 -0.673 0.000 3.039 2 N HA 0.472 5.212 4.740 -0.000 0.000 0.257 2 N C -0.112 175.241 175.510 -0.262 0.000 1.497 2 N CA -0.755 52.126 53.050 -0.282 0.000 0.861 2 N CB 0.272 38.740 38.487 -0.033 0.000 1.479 2 N HN 0.571 nan 8.380 nan 0.000 0.547 3 I N -0.362 120.164 120.570 -0.073 0.000 2.335 3 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 3 I C 1.000 176.940 176.117 -0.294 0.000 1.129 3 I CA 1.449 62.636 61.300 -0.189 0.000 1.402 3 I CB -0.477 37.364 38.000 -0.265 0.000 1.069 3 I HN 0.598 nan 8.210 nan 0.000 0.424 4 F N 0.801 120.673 119.950 -0.130 0.000 2.128 4 F HA -0.117 4.410 4.527 -0.000 0.000 0.295 4 F C 2.493 178.348 175.800 0.091 0.000 1.100 4 F CA 1.682 59.659 58.000 -0.038 0.000 1.260 4 F CB -0.719 38.220 39.000 -0.102 0.000 1.009 4 F HN 0.067 nan 8.300 nan 0.000 0.476 5 E N -0.085 120.174 120.200 0.099 0.000 2.110 5 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 5 E C 2.194 178.716 176.600 -0.129 0.000 0.988 5 E CA 1.217 57.597 56.400 -0.034 0.000 0.804 5 E CB -0.258 29.353 29.700 -0.149 0.000 0.745 5 E HN 0.405 nan 8.360 nan 0.000 0.458 6 M N 0.624 120.052 119.600 -0.285 0.000 2.067 6 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 6 M C 2.096 178.293 176.300 -0.170 0.000 1.069 6 M CA 1.597 56.642 55.300 -0.426 0.000 1.117 6 M CB -0.018 32.261 32.600 -0.535 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.534 120.624 121.223 -0.109 0.000 2.201 7 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 7 L C 2.694 179.488 176.870 -0.126 0.000 1.105 7 L CA 0.579 55.354 54.840 -0.108 0.000 0.775 7 L CB -0.612 41.325 42.059 -0.203 0.000 0.913 7 L HN 0.281 nan 8.230 nan 0.000 0.440 8 R N 0.463 120.920 120.500 -0.072 0.000 2.096 8 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 8 R C 2.117 178.372 176.300 -0.075 0.000 1.127 8 R CA 1.485 57.484 56.100 -0.169 0.000 0.968 8 R CB -0.603 29.655 30.300 -0.070 0.000 0.861 8 R HN 0.349 nan 8.270 nan 0.000 0.440 9 I N 0.738 121.310 120.570 0.003 0.000 2.179 9 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 9 I C 1.687 177.847 176.117 0.071 0.000 1.088 9 I CA 1.466 62.805 61.300 0.065 0.000 1.357 9 I CB -0.271 37.842 38.000 0.188 0.000 1.051 9 I HN 0.044 nan 8.210 nan 0.000 0.409 10 D N 0.362 120.827 120.400 0.109 0.000 2.144 10 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 10 D C 2.081 178.418 176.300 0.062 0.000 0.978 10 D CA 1.080 55.145 54.000 0.107 0.000 0.833 10 D CB -0.073 40.823 40.800 0.160 0.000 0.961 10 D HN 0.365 nan 8.370 nan 0.000 0.470 11 E N 0.019 120.225 120.200 0.011 0.000 2.307 11 E HA 0.202 4.551 4.350 -0.000 0.000 0.195 11 E C 1.429 178.030 176.600 0.001 0.000 0.975 11 E CA 0.492 56.915 56.400 0.038 0.000 0.878 11 E CB 0.585 30.294 29.700 0.014 0.000 0.845 11 E HN 0.187 nan 8.360 nan 0.000 0.488 12 G N 1.707 110.475 108.800 -0.054 0.000 2.697 12 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 12 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 12 G C -0.792 174.054 174.900 -0.091 0.000 1.346 12 G CA -0.011 45.045 45.100 -0.074 0.000 0.887 12 G HN 0.220 nan 8.290 nan 0.000 0.569 13 L N -0.351 120.821 121.223 -0.085 0.000 2.439 13 L HA 0.885 5.225 4.340 -0.000 0.000 0.270 13 L C -0.195 176.639 176.870 -0.059 0.000 0.972 13 L CA -0.617 54.186 54.840 -0.061 0.000 0.836 13 L CB 1.845 43.868 42.059 -0.059 0.000 1.255 13 L HN 0.831 nan 8.230 nan 0.000 0.404 14 R N 4.897 125.391 120.500 -0.010 0.000 2.574 14 R HA 0.500 4.840 4.340 -0.000 0.000 0.288 14 R C 0.069 176.417 176.300 0.081 0.000 1.004 14 R CA -0.692 55.403 56.100 -0.009 0.000 0.895 14 R CB 1.946 32.157 30.300 -0.149 0.000 1.191 14 R HN 0.737 nan 8.270 nan 0.000 0.444 15 L N 1.511 122.767 121.223 0.055 0.000 2.567 15 L HA 0.183 4.523 4.340 -0.000 0.000 0.225 15 L C 0.175 177.095 176.870 0.082 0.000 1.119 15 L CA 0.836 55.714 54.840 0.063 0.000 0.871 15 L CB -0.079 42.001 42.059 0.035 0.000 1.036 15 L HN 0.321 nan 8.230 nan 0.000 0.459 16 K N 0.509 120.973 120.400 0.107 0.000 2.208 16 K HA 0.483 4.803 4.320 -0.000 0.000 0.247 16 K C -0.384 176.341 176.600 0.210 0.000 0.953 16 K CA -0.935 55.424 56.287 0.120 0.000 0.837 16 K CB 2.562 35.118 32.500 0.093 0.000 1.131 16 K HN -0.120 nan 8.250 nan 0.000 0.431 17 I N 3.399 124.065 120.570 0.160 0.000 2.826 17 I HA -0.116 4.054 4.170 -0.000 0.000 0.295 17 I C -0.105 176.184 176.117 0.287 0.000 1.213 17 I CA 0.494 61.898 61.300 0.174 0.000 1.436 17 I CB -0.379 37.656 38.000 0.059 0.000 1.348 17 I HN 0.567 nan 8.210 nan 0.000 0.570 18 Y N 4.471 124.870 120.300 0.165 0.000 2.669 18 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 18 Y C -1.018 174.990 175.900 0.180 0.000 1.116 18 Y CA -1.571 56.624 58.100 0.157 0.000 1.081 18 Y CB 0.945 39.460 38.460 0.092 0.000 1.297 18 Y HN 0.236 nan 8.280 nan 0.000 0.484 19 K N 2.157 122.640 120.400 0.140 0.000 2.183 19 K HA 0.195 4.515 4.320 -0.000 0.000 0.274 19 K C -0.921 175.686 176.600 0.011 0.000 1.009 19 K CA -0.811 55.437 56.287 -0.065 0.000 0.888 19 K CB 1.099 33.532 32.500 -0.112 0.000 1.078 19 K HN 0.807 nan 8.250 nan 0.000 0.459 20 D N 0.625 120.970 120.400 -0.093 0.000 2.376 20 D HA -0.066 4.574 4.640 -0.000 0.000 0.268 20 D C 1.096 177.402 176.300 0.010 0.000 1.252 20 D CA -0.216 53.803 54.000 0.032 0.000 1.041 20 D CB -0.057 40.758 40.800 0.026 0.000 1.109 20 D HN 0.546 nan 8.370 nan 0.000 0.552 21 T N -3.309 111.267 114.554 0.037 0.000 3.007 21 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 21 T C 1.044 175.698 174.700 -0.078 0.000 1.107 21 T CA 0.767 62.868 62.100 0.001 0.000 1.118 21 T CB -0.189 68.702 68.868 0.039 0.000 0.889 21 T HN 0.368 nan 8.240 nan 0.000 0.506 22 E N 0.839 120.945 120.200 -0.158 0.000 2.474 22 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 22 E C 1.575 177.790 176.600 -0.642 0.000 1.039 22 E CA 0.512 56.685 56.400 -0.379 0.000 0.881 22 E CB 0.208 29.652 29.700 -0.426 0.000 0.970 22 E HN 0.716 nan 8.360 nan 0.000 0.486 23 G N 1.233 109.778 108.800 -0.425 0.000 2.132 23 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.234 23 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.234 23 G C -0.336 174.310 174.900 -0.423 0.000 0.989 23 G CA -0.052 44.815 45.100 -0.389 0.000 0.676 23 G HN 0.125 nan 8.290 nan 0.000 0.522 24 Y N -0.028 120.142 120.300 -0.216 0.000 2.334 24 Y HA 0.595 5.145 4.550 -0.000 0.000 0.328 24 Y C 0.959 176.687 175.900 -0.286 0.000 1.130 24 Y CA -1.983 55.961 58.100 -0.260 0.000 1.163 24 Y CB 0.542 38.918 38.460 -0.141 0.000 1.207 24 Y HN 0.205 nan 8.280 nan 0.000 0.471 25 Y N 1.836 122.174 120.300 0.065 0.000 2.729 25 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 25 Y C 0.623 176.440 175.900 -0.138 0.000 1.208 25 Y CA 0.600 58.666 58.100 -0.056 0.000 1.521 25 Y CB 0.208 38.656 38.460 -0.019 0.000 1.233 25 Y HN 0.488 nan 8.280 nan 0.000 0.539 26 T N 5.131 119.598 114.554 -0.145 0.000 2.903 26 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 26 T C -1.085 173.457 174.700 -0.262 0.000 1.093 26 T CA -0.714 61.202 62.100 -0.307 0.000 1.002 26 T CB 2.008 70.519 68.868 -0.593 0.000 1.127 26 T HN 0.547 nan 8.240 nan 0.000 0.488 27 I N -0.128 120.458 120.570 0.027 0.000 3.195 27 I HA 0.601 4.771 4.170 -0.000 0.000 0.313 27 I C 0.731 177.015 176.117 0.280 0.000 1.237 27 I CA 0.182 61.610 61.300 0.213 0.000 0.963 27 I CB 1.666 39.767 38.000 0.168 0.000 1.278 27 I HN 0.877 nan 8.210 nan 0.000 0.460 28 G N 4.057 113.006 108.800 0.249 0.000 2.561 28 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.289 28 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.289 28 G C -0.087 174.901 174.900 0.146 0.000 1.169 28 G CA 0.436 45.636 45.100 0.167 0.000 0.980 28 G HN 0.706 nan 8.290 nan 0.000 0.550 29 I N 2.596 123.218 120.570 0.087 0.000 2.448 29 I HA 0.488 4.658 4.170 -0.000 0.000 0.284 29 I C 1.347 177.560 176.117 0.161 0.000 1.135 29 I CA 0.645 61.898 61.300 -0.078 0.000 1.207 29 I CB 0.317 37.945 38.000 -0.620 0.000 1.548 29 I HN 1.769 nan 8.210 nan 0.000 0.543 30 G N 2.654 111.626 108.800 0.286 0.000 2.221 30 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 30 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 30 G C 0.140 175.232 174.900 0.320 0.000 1.041 30 G CA 0.035 45.364 45.100 0.382 0.000 0.807 30 G HN 0.747 nan 8.290 nan 0.000 0.502 31 H N -0.343 118.834 119.070 0.178 0.000 2.934 31 H HA 0.495 5.051 4.556 -0.000 0.000 0.273 31 H C 0.643 175.979 175.328 0.013 0.000 1.121 31 H CA -0.819 55.281 56.048 0.086 0.000 1.451 31 H CB 0.409 30.234 29.762 0.104 0.000 1.469 31 H HN 0.332 nan 8.280 nan 0.000 0.476 32 L N 6.011 126.985 121.223 -0.415 0.000 2.477 32 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 32 L C -0.029 176.572 176.870 -0.449 0.000 1.157 32 L CA 0.508 55.149 54.840 -0.331 0.000 0.889 32 L CB 0.115 42.018 42.059 -0.260 0.000 1.158 32 L HN 0.872 nan 8.230 nan 0.000 0.473 33 L N 3.235 124.354 121.223 -0.174 0.000 2.168 33 L HA 0.200 4.540 4.340 -0.000 0.000 0.203 33 L C 0.865 177.699 176.870 -0.061 0.000 1.078 33 L CA 0.835 55.641 54.840 -0.058 0.000 0.780 33 L CB -0.024 42.070 42.059 0.059 0.000 0.939 33 L HN 0.813 nan 8.230 nan 0.000 0.451 34 T N -2.111 112.408 114.554 -0.058 0.000 2.775 34 T HA 0.189 4.539 4.350 -0.000 0.000 0.320 34 T C -0.601 174.001 174.700 -0.164 0.000 1.597 34 T CA -0.656 61.397 62.100 -0.078 0.000 1.022 34 T CB 1.386 70.259 68.868 0.008 0.000 1.485 34 T HN -0.031 nan 8.240 nan 0.000 0.494 35 K N 0.967 121.198 120.400 -0.281 0.000 2.358 35 K HA 0.236 4.556 4.320 -0.000 0.000 0.197 35 K C 0.789 177.332 176.600 -0.095 0.000 1.025 35 K CA -0.170 55.816 56.287 -0.502 0.000 1.104 35 K CB 0.567 32.608 32.500 -0.766 0.000 0.855 35 K HN 0.446 nan 8.250 nan 0.000 0.531 36 S N 2.100 117.802 115.700 0.002 0.000 2.560 36 S HA 0.067 4.537 4.470 -0.000 0.000 0.284 36 S C -1.740 172.965 174.600 0.175 0.000 1.327 36 S CA -1.216 57.033 58.200 0.082 0.000 1.055 36 S CB 0.695 63.942 63.200 0.077 0.000 0.868 36 S HN -0.035 nan 8.310 nan 0.000 0.506 37 P HA 0.060 nan 4.420 nan 0.000 0.233 37 P C 0.071 177.558 177.300 0.312 0.000 1.167 37 P CA 0.296 63.498 63.100 0.171 0.000 0.770 37 P CB 0.026 31.787 31.700 0.101 0.000 0.837 38 S N 0.079 115.926 115.700 0.245 0.000 2.474 38 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 38 S C 1.056 175.694 174.600 0.063 0.000 1.227 38 S CA -0.708 57.584 58.200 0.155 0.000 1.050 38 S CB 0.030 63.272 63.200 0.069 0.000 0.939 38 S HN -0.131 nan 8.310 nan 0.000 0.490 39 L N 6.004 127.167 121.223 -0.100 0.000 2.046 39 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 39 L C 1.960 178.660 176.870 -0.284 0.000 1.077 39 L CA 1.827 56.367 54.840 -0.500 0.000 0.747 39 L CB -0.917 40.932 42.059 -0.350 0.000 0.896 39 L HN 0.688 nan 8.230 nan 0.000 0.432 40 N N 0.184 118.807 118.700 -0.129 0.000 2.149 40 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 40 N C 1.825 177.294 175.510 -0.069 0.000 1.019 40 N CA 1.489 54.490 53.050 -0.082 0.000 0.857 40 N CB -0.379 38.084 38.487 -0.041 0.000 0.997 40 N HN 0.544 nan 8.380 nan 0.000 0.426 41 A N 0.877 123.667 122.820 -0.051 0.000 1.902 41 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 41 A C 2.377 179.938 177.584 -0.037 0.000 1.181 41 A CA 1.905 53.929 52.037 -0.023 0.000 0.623 41 A CB -0.769 18.239 19.000 0.015 0.000 0.818 41 A HN 0.319 nan 8.150 nan 0.000 0.443 42 A N -0.244 122.522 122.820 -0.091 0.000 1.898 42 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 42 A C 2.121 179.657 177.584 -0.079 0.000 1.181 42 A CA 1.777 53.758 52.037 -0.093 0.000 0.620 42 A CB -0.393 18.451 19.000 -0.260 0.000 0.819 42 A HN 0.542 nan 8.150 nan 0.000 0.442 43 K N -0.536 119.798 120.400 -0.109 0.000 2.057 43 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 43 K C 2.443 179.024 176.600 -0.033 0.000 1.050 43 K CA 1.290 57.537 56.287 -0.067 0.000 0.935 43 K CB -0.221 32.234 32.500 -0.076 0.000 0.715 43 K HN 0.438 nan 8.250 nan 0.000 0.439 44 S N 1.190 116.871 115.700 -0.031 0.000 2.368 44 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 44 S C 2.016 176.614 174.600 -0.003 0.000 1.030 44 S CA 1.644 59.834 58.200 -0.015 0.000 0.999 44 S CB -0.129 63.062 63.200 -0.015 0.000 0.844 44 S HN 0.265 nan 8.310 nan 0.000 0.459 45 E N 0.951 121.151 120.200 0.001 0.000 2.077 45 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 45 E C 1.913 178.534 176.600 0.035 0.000 0.989 45 E CA 1.215 57.627 56.400 0.021 0.000 0.800 45 E CB -0.719 28.998 29.700 0.028 0.000 0.746 45 E HN 0.456 nan 8.360 nan 0.000 0.452 46 L N 1.008 122.249 121.223 0.030 0.000 2.013 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 46 L C 1.542 178.420 176.870 0.014 0.000 1.073 46 L CA 2.346 57.205 54.840 0.033 0.000 0.753 46 L CB -0.842 41.231 42.059 0.023 0.000 0.890 46 L HN 0.099 nan 8.230 nan 0.000 0.432 47 D N -0.467 119.936 120.400 0.006 0.000 2.144 47 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 47 D C 2.207 178.509 176.300 0.003 0.000 0.984 47 D CA 1.219 55.220 54.000 0.001 0.000 0.834 47 D CB -0.047 40.751 40.800 -0.002 0.000 0.955 47 D HN 0.403 nan 8.370 nan 0.000 0.465 48 K N 0.339 120.743 120.400 0.007 0.000 2.057 48 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 48 K C 2.086 178.691 176.600 0.008 0.000 1.049 48 K CA 1.160 57.452 56.287 0.008 0.000 0.931 48 K CB -0.057 32.450 32.500 0.012 0.000 0.714 48 K HN 0.035 nan 8.250 nan 0.000 0.440 49 A N 1.012 123.839 122.820 0.011 0.000 1.930 49 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 49 A C 1.939 179.508 177.584 -0.025 0.000 1.175 49 A CA 1.143 53.177 52.037 -0.004 0.000 0.627 49 A CB -0.182 18.813 19.000 -0.009 0.000 0.815 49 A HN 0.098 nan 8.150 nan 0.000 0.443 50 I N -1.911 118.648 120.570 -0.018 0.000 2.867 50 I HA 0.146 4.316 4.170 -0.000 0.000 0.265 50 I C 1.802 177.915 176.117 -0.008 0.000 1.162 50 I CA 1.455 62.745 61.300 -0.017 0.000 1.471 50 I CB -1.241 36.751 38.000 -0.013 0.000 1.123 50 I HN 0.515 nan 8.210 nan 0.000 0.440 51 G N 2.597 111.394 108.800 -0.004 0.000 2.130 51 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 51 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 51 G C 0.354 175.253 174.900 -0.002 0.000 0.999 51 G CA 0.360 45.458 45.100 -0.002 0.000 0.686 51 G HN 0.574 nan 8.290 nan 0.000 0.515 52 R N -1.671 118.828 120.500 -0.002 0.000 2.795 52 R HA 0.557 4.897 4.340 -0.000 0.000 0.268 52 R C -0.849 175.450 176.300 -0.001 0.000 1.041 52 R CA -0.936 55.164 56.100 -0.001 0.000 0.927 52 R CB 0.401 30.700 30.300 -0.000 0.000 1.235 52 R HN 0.047 nan 8.270 nan 0.000 0.463 53 N N 0.021 118.720 118.700 -0.001 0.000 2.415 53 N HA 0.169 4.909 4.740 -0.000 0.000 0.250 53 N C -0.272 175.237 175.510 -0.001 0.000 1.127 53 N CA -0.507 52.541 53.050 -0.002 0.000 0.945 53 N CB 0.833 39.319 38.487 -0.003 0.000 1.196 53 N HN 0.441 nan 8.380 nan 0.000 0.499 54 C N 1.170 120.469 119.300 -0.001 0.000 2.634 54 C HA 0.189 4.648 4.460 -0.000 0.000 0.268 54 C C 1.155 176.146 174.990 0.001 0.000 1.322 54 C CA -0.494 58.525 59.018 0.002 0.000 1.737 54 C CB -1.522 26.221 27.740 0.005 0.000 1.976 54 C HN 0.871 nan 8.230 nan 0.000 0.547 55 N N 0.751 119.448 118.700 -0.004 0.000 2.698 55 N HA -0.143 4.597 4.740 -0.000 0.000 0.258 55 N C 0.891 176.398 175.510 -0.006 0.000 0.978 55 N CA 1.233 54.279 53.050 -0.008 0.000 0.777 55 N CB -1.172 37.312 38.487 -0.005 0.000 0.907 55 N HN 0.867 nan 8.380 nan 0.000 0.543 56 G N -2.348 106.448 108.800 -0.007 0.000 2.168 56 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 56 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 56 G C -0.063 174.851 174.900 0.022 0.000 0.977 56 G CA 0.452 45.551 45.100 -0.002 0.000 0.659 56 G HN 0.819 nan 8.290 nan 0.000 0.533 57 V N 1.582 121.509 119.914 0.022 0.000 2.709 57 V HA 0.795 4.915 4.120 -0.000 0.000 0.308 57 V C 0.457 176.568 176.094 0.027 0.000 1.062 57 V CA -0.431 61.887 62.300 0.030 0.000 0.901 57 V CB 1.947 33.784 31.823 0.023 0.000 1.003 57 V HN 0.730 nan 8.190 nan 0.000 0.425 58 I N 0.829 121.419 120.570 0.034 0.000 3.206 58 I HA 0.903 5.073 4.170 -0.000 0.000 0.313 58 I C 0.173 176.305 176.117 0.026 0.000 1.103 58 I CA -0.639 60.678 61.300 0.028 0.000 0.985 58 I CB 2.591 40.610 38.000 0.031 0.000 1.240 58 I HN 0.655 nan 8.210 nan 0.000 0.464 59 T N -1.285 113.281 114.554 0.021 0.000 2.927 59 T HA 0.301 4.651 4.350 -0.000 0.000 0.281 59 T C 0.767 175.480 174.700 0.023 0.000 0.998 59 T CA -0.589 61.522 62.100 0.018 0.000 1.019 59 T CB 1.877 70.753 68.868 0.013 0.000 1.061 59 T HN 0.900 nan 8.240 nan 0.000 0.518 60 K N 0.239 120.651 120.400 0.019 0.000 2.063 60 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 60 K C 1.401 178.020 176.600 0.031 0.000 1.048 60 K CA 1.973 58.273 56.287 0.022 0.000 0.928 60 K CB -0.402 32.106 32.500 0.014 0.000 0.713 60 K HN 0.629 nan 8.250 nan 0.000 0.442 61 D N 0.649 121.064 120.400 0.024 0.000 2.123 61 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 61 D C 1.687 178.006 176.300 0.032 0.000 0.992 61 D CA 1.337 55.352 54.000 0.025 0.000 0.833 61 D CB 0.027 40.835 40.800 0.014 0.000 0.954 61 D HN 0.364 nan 8.370 nan 0.000 0.455 62 E N -0.011 120.205 120.200 0.026 0.000 2.072 62 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 62 E C 2.081 178.701 176.600 0.034 0.000 0.985 62 E CA 0.885 57.298 56.400 0.021 0.000 0.801 62 E CB -0.056 29.651 29.700 0.012 0.000 0.750 62 E HN 0.216 nan 8.360 nan 0.000 0.452 63 A N 1.374 124.223 122.820 0.050 0.000 1.902 63 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 63 A C 1.921 179.590 177.584 0.142 0.000 1.181 63 A CA 1.546 53.629 52.037 0.077 0.000 0.623 63 A CB -0.409 18.629 19.000 0.063 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.443 64 E N -0.638 119.645 120.200 0.138 0.000 2.106 64 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 64 E C 2.078 178.795 176.600 0.195 0.000 0.984 64 E CA 1.324 57.852 56.400 0.213 0.000 0.806 64 E CB -0.098 29.681 29.700 0.132 0.000 0.750 64 E HN 0.696 nan 8.360 nan 0.000 0.458 65 K N 1.089 121.554 120.400 0.108 0.000 2.026 65 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 65 K C 2.096 178.749 176.600 0.089 0.000 1.048 65 K CA 0.986 57.317 56.287 0.072 0.000 0.929 65 K CB -0.057 32.461 32.500 0.030 0.000 0.713 65 K HN 0.049 nan 8.250 nan 0.000 0.439 66 L N 0.250 121.514 121.223 0.069 0.000 2.046 66 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 66 L C 2.486 179.502 176.870 0.243 0.000 1.077 66 L CA 0.933 55.786 54.840 0.023 0.000 0.747 66 L CB -0.564 41.380 42.059 -0.193 0.000 0.896 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 F N 1.714 121.762 119.950 0.163 0.000 2.069 67 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 67 F C 2.392 178.395 175.800 0.339 0.000 1.113 67 F CA 1.953 60.127 58.000 0.290 0.000 1.214 67 F CB -0.704 38.448 39.000 0.253 0.000 0.978 67 F HN 0.138 nan 8.300 nan 0.000 0.474 68 N N 0.099 118.934 118.700 0.227 0.000 2.069 68 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 68 N C 1.825 177.421 175.510 0.144 0.000 1.031 68 N CA 2.004 55.152 53.050 0.163 0.000 0.852 68 N CB -0.334 38.196 38.487 0.072 0.000 1.018 68 N HN 0.506 nan 8.380 nan 0.000 0.423 69 Q N -0.577 119.302 119.800 0.133 0.000 2.096 69 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 69 Q C 1.111 177.184 176.000 0.123 0.000 0.982 69 Q CA 1.535 57.402 55.803 0.106 0.000 0.850 69 Q CB -0.055 28.733 28.738 0.083 0.000 0.901 69 Q HN 0.498 nan 8.270 nan 0.000 0.422 70 D N -0.336 120.183 120.400 0.198 0.000 2.149 70 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 70 D C 1.953 178.372 176.300 0.199 0.000 0.972 70 D CA 0.718 54.821 54.000 0.173 0.000 0.835 70 D CB -0.020 40.917 40.800 0.229 0.000 0.966 70 D HN 0.044 nan 8.370 nan 0.000 0.476 71 V N 1.063 121.105 119.914 0.213 0.000 2.307 71 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 71 V C 2.154 178.261 176.094 0.022 0.000 1.045 71 V CA 1.808 64.134 62.300 0.042 0.000 1.024 71 V CB -0.507 31.018 31.823 -0.496 0.000 0.651 71 V HN 0.093 nan 8.190 nan 0.000 0.449 72 D N 0.565 120.993 120.400 0.046 0.000 2.126 72 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 72 D C 2.096 178.410 176.300 0.024 0.000 1.001 72 D CA 2.003 56.028 54.000 0.042 0.000 0.841 72 D CB -0.224 40.609 40.800 0.054 0.000 0.949 72 D HN 0.374 nan 8.370 nan 0.000 0.446 73 A N 0.230 123.068 122.820 0.028 0.000 1.940 73 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 73 A C 2.380 179.960 177.584 -0.006 0.000 1.176 73 A CA 2.477 54.517 52.037 0.004 0.000 0.631 73 A CB -1.117 17.880 19.000 -0.005 0.000 0.814 73 A HN 0.376 nan 8.150 nan 0.000 0.446 74 A N -0.692 122.137 122.820 0.016 0.000 1.898 74 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 74 A C 2.227 179.816 177.584 0.008 0.000 1.181 74 A CA 1.709 53.763 52.037 0.027 0.000 0.620 74 A CB -0.865 18.205 19.000 0.116 0.000 0.819 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.489 120.402 119.914 -0.002 0.000 2.343 75 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 75 V C 2.692 178.732 176.094 -0.090 0.000 1.051 75 V CA 1.992 64.265 62.300 -0.045 0.000 1.036 75 V CB -0.792 31.013 31.823 -0.030 0.000 0.654 75 V HN 0.473 nan 8.190 nan 0.000 0.451 76 R N 0.635 121.100 120.500 -0.057 0.000 2.120 76 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 76 R C 2.421 178.685 176.300 -0.061 0.000 1.123 76 R CA 1.411 57.474 56.100 -0.062 0.000 0.975 76 R CB -1.416 28.863 30.300 -0.036 0.000 0.866 76 R HN 0.568 nan 8.270 nan 0.000 0.446 77 G N 1.344 110.117 108.800 -0.045 0.000 2.418 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 77 G C 1.639 176.515 174.900 -0.040 0.000 1.158 77 G CA 0.454 45.533 45.100 -0.035 0.000 0.771 77 G HN 0.215 nan 8.290 nan 0.000 0.545 78 I N 0.388 120.926 120.570 -0.053 0.000 2.142 78 I HA -0.148 4.022 4.170 -0.000 0.000 0.240 78 I C 2.703 178.754 176.117 -0.110 0.000 1.078 78 I CA 0.844 62.107 61.300 -0.061 0.000 1.343 78 I CB -0.221 37.740 38.000 -0.065 0.000 1.046 78 I HN 0.116 nan 8.210 nan 0.000 0.405 79 L N 0.557 121.671 121.223 -0.181 0.000 2.131 79 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 79 L C 2.598 179.412 176.870 -0.093 0.000 1.092 79 L CA 1.280 56.007 54.840 -0.188 0.000 0.759 79 L CB -0.584 41.346 42.059 -0.214 0.000 0.903 79 L HN 0.373 nan 8.230 nan 0.000 0.435 80 R N -0.583 119.876 120.500 -0.067 0.000 2.297 80 R HA 0.026 4.366 4.340 -0.000 0.000 0.197 80 R C 0.858 177.142 176.300 -0.026 0.000 0.943 80 R CA 0.096 56.172 56.100 -0.040 0.000 1.038 80 R CB -0.245 30.035 30.300 -0.034 0.000 0.957 80 R HN 0.158 nan 8.270 nan 0.000 0.484 81 N N 0.935 119.621 118.700 -0.024 0.000 2.422 81 N HA 0.129 4.869 4.740 -0.000 0.000 0.266 81 N C 0.300 175.811 175.510 0.001 0.000 1.007 81 N CA 0.197 53.243 53.050 -0.007 0.000 0.941 81 N CB 1.816 40.303 38.487 0.000 0.000 1.115 81 N HN 0.251 nan 8.380 nan 0.000 0.492 82 A N 4.620 127.442 122.820 0.004 0.000 2.070 82 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 82 A C 1.807 179.401 177.584 0.017 0.000 1.159 82 A CA 1.175 53.218 52.037 0.009 0.000 0.656 82 A CB -0.018 18.985 19.000 0.006 0.000 0.800 82 A HN 0.738 nan 8.150 nan 0.000 0.453 83 K N -0.799 119.613 120.400 0.020 0.000 2.262 83 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 83 K C 1.471 178.096 176.600 0.042 0.000 1.049 83 K CA 0.556 56.860 56.287 0.028 0.000 0.979 83 K CB -0.029 32.488 32.500 0.028 0.000 0.773 83 K HN 0.478 nan 8.250 nan 0.000 0.474 84 L N 0.688 121.937 121.223 0.045 0.000 2.316 84 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 84 L C 2.522 179.447 176.870 0.092 0.000 1.070 84 L CA 0.326 55.206 54.840 0.067 0.000 0.820 84 L CB -0.244 41.849 42.059 0.056 0.000 0.992 84 L HN 0.037 nan 8.230 nan 0.000 0.466 85 K N 1.222 121.657 120.400 0.059 0.000 2.044 85 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 85 K C -0.569 176.117 176.600 0.143 0.000 1.049 85 K CA 1.772 58.103 56.287 0.073 0.000 0.927 85 K CB -0.914 31.596 32.500 0.018 0.000 0.713 85 K HN 0.168 nan 8.250 nan 0.000 0.443 86 P HA -0.094 nan 4.420 nan 0.000 0.218 86 P C 1.528 178.888 177.300 0.100 0.000 1.149 86 P CA 0.815 63.968 63.100 0.088 0.000 0.817 86 P CB 0.054 31.785 31.700 0.051 0.000 0.785 87 V N -0.920 119.059 119.914 0.108 0.000 2.270 87 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 87 V C 2.341 178.527 176.094 0.154 0.000 1.043 87 V CA 1.802 64.168 62.300 0.109 0.000 1.014 87 V CB -1.578 30.300 31.823 0.090 0.000 0.645 87 V HN 0.027 nan 8.190 nan 0.000 0.447 88 Y N 1.840 122.179 120.300 0.066 0.000 2.096 88 Y HA -0.355 4.195 4.550 -0.000 0.000 0.278 88 Y C 2.312 178.250 175.900 0.064 0.000 1.192 88 Y CA 2.326 60.467 58.100 0.067 0.000 1.143 88 Y CB -0.544 37.945 38.460 0.049 0.000 0.963 88 Y HN 0.320 nan 8.280 nan 0.000 0.505 89 D N -0.574 119.937 120.400 0.185 0.000 2.190 89 D HA -0.163 4.476 4.640 -0.000 0.000 0.200 89 D C 2.241 178.537 176.300 -0.007 0.000 0.992 89 D CA 1.733 55.782 54.000 0.081 0.000 0.854 89 D CB -0.387 40.495 40.800 0.136 0.000 0.936 89 D HN 0.537 nan 8.370 nan 0.000 0.462 90 S N -0.985 114.729 115.700 0.023 0.000 2.556 90 S HA 0.136 4.606 4.470 -0.000 0.000 0.216 90 S C 0.791 175.446 174.600 0.090 0.000 0.970 90 S CA -0.385 57.844 58.200 0.050 0.000 0.912 90 S CB 0.073 63.309 63.200 0.059 0.000 0.790 90 S HN 0.055 nan 8.310 nan 0.000 0.504 91 L N 3.313 124.547 121.223 0.020 0.000 2.292 91 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 91 L C 0.200 177.020 176.870 -0.084 0.000 1.065 91 L CA -0.923 53.933 54.840 0.027 0.000 0.806 91 L CB 0.798 42.871 42.059 0.024 0.000 1.175 91 L HN 0.305 nan 8.230 nan 0.000 0.431 92 D N 1.971 122.326 120.400 -0.075 0.000 2.372 92 D HA 0.134 4.774 4.640 -0.000 0.000 0.243 92 D C 1.077 177.289 176.300 -0.147 0.000 1.297 92 D CA -0.012 53.923 54.000 -0.108 0.000 0.958 92 D CB 0.771 41.500 40.800 -0.117 0.000 1.114 92 D HN 0.521 nan 8.370 nan 0.000 0.496 93 A N -0.407 122.342 122.820 -0.118 0.000 2.019 93 A HA -0.052 4.267 4.320 -0.000 0.000 0.219 93 A C 2.026 179.540 177.584 -0.117 0.000 1.164 93 A CA 1.216 53.202 52.037 -0.084 0.000 0.644 93 A CB -0.713 18.273 19.000 -0.024 0.000 0.805 93 A HN 0.385 nan 8.150 nan 0.000 0.449 94 V N -0.603 119.157 119.914 -0.257 0.000 2.374 94 V HA -0.104 4.016 4.120 -0.000 0.000 0.241 94 V C 2.440 178.207 176.094 -0.545 0.000 1.034 94 V CA 1.526 63.504 62.300 -0.538 0.000 1.037 94 V CB -0.692 30.655 31.823 -0.793 0.000 0.682 94 V HN 0.478 nan 8.190 nan 0.000 0.463 95 R N -0.146 120.094 120.500 -0.434 0.000 2.152 95 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 95 R C 2.251 178.417 176.300 -0.224 0.000 1.117 95 R CA 1.153 57.031 56.100 -0.370 0.000 0.981 95 R CB -0.614 29.487 30.300 -0.331 0.000 0.870 95 R HN 0.399 nan 8.270 nan 0.000 0.451 96 V N 0.560 120.376 119.914 -0.164 0.000 2.490 96 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 96 V C 2.052 178.106 176.094 -0.067 0.000 1.061 96 V CA 1.764 64.015 62.300 -0.081 0.000 1.064 96 V CB -0.244 31.487 31.823 -0.154 0.000 0.670 96 V HN 0.499 nan 8.190 nan 0.000 0.461 97 C N 0.140 119.366 119.300 -0.124 0.000 2.422 97 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 97 C C 2.973 177.860 174.990 -0.172 0.000 1.305 97 C CA 0.855 59.824 59.018 -0.082 0.000 1.757 97 C CB -1.568 26.215 27.740 0.071 0.000 1.962 97 C HN 0.707 nan 8.230 nan 0.000 0.499 98 A N 0.039 122.627 122.820 -0.386 0.000 1.929 98 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 98 A C 2.017 179.366 177.584 -0.393 0.000 1.176 98 A CA 1.322 52.981 52.037 -0.629 0.000 0.628 98 A CB -0.542 17.561 19.000 -1.494 0.000 0.816 98 A HN 0.477 nan 8.150 nan 0.000 0.444 99 L N 0.199 121.358 121.223 -0.107 0.000 2.017 99 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 99 L C 2.212 179.132 176.870 0.083 0.000 1.073 99 L CA 1.766 56.723 54.840 0.194 0.000 0.745 99 L CB -0.449 41.784 42.059 0.291 0.000 0.894 99 L HN 0.433 nan 8.230 nan 0.000 0.432 100 I N -0.152 120.452 120.570 0.057 0.000 2.208 100 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 100 I C 2.401 178.557 176.117 0.065 0.000 1.097 100 I CA 1.490 62.825 61.300 0.058 0.000 1.363 100 I CB -0.703 37.311 38.000 0.024 0.000 1.051 100 I HN 0.462 nan 8.210 nan 0.000 0.413 101 N N 1.360 120.066 118.700 0.012 0.000 2.069 101 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 101 N C 1.951 177.523 175.510 0.104 0.000 1.031 101 N CA 1.799 54.874 53.050 0.042 0.000 0.852 101 N CB -0.107 38.386 38.487 0.010 0.000 1.018 101 N HN 0.300 nan 8.380 nan 0.000 0.423 102 M N -0.078 119.528 119.600 0.010 0.000 2.117 102 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 102 M C 2.205 178.482 176.300 -0.038 0.000 1.065 102 M CA 1.131 56.355 55.300 -0.126 0.000 1.114 102 M CB -0.182 32.240 32.600 -0.297 0.000 1.361 102 M HN -0.045 nan 8.290 nan 0.000 0.408 103 V N -0.259 119.673 119.914 0.031 0.000 2.427 103 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 103 V C 2.091 178.243 176.094 0.097 0.000 1.051 103 V CA 1.656 63.986 62.300 0.051 0.000 1.048 103 V CB -0.781 31.074 31.823 0.052 0.000 0.666 103 V HN 0.348 nan 8.190 nan 0.000 0.456 104 F N 0.754 120.709 119.950 0.008 0.000 2.095 104 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 104 F C 2.595 178.428 175.800 0.055 0.000 1.104 104 F CA 2.457 60.480 58.000 0.038 0.000 1.232 104 F CB -0.182 38.853 39.000 0.059 0.000 0.987 104 F HN 0.127 nan 8.300 nan 0.000 0.475 105 Q N -0.401 119.594 119.800 0.325 0.000 2.020 105 Q HA -0.164 4.176 4.340 -0.000 0.000 0.198 105 Q C 1.971 178.044 176.000 0.121 0.000 0.974 105 Q CA 1.822 57.775 55.803 0.250 0.000 0.829 105 Q CB -0.051 28.853 28.738 0.275 0.000 0.894 105 Q HN 0.479 nan 8.270 nan 0.000 0.433 106 M N -0.885 118.756 119.600 0.068 0.000 2.461 106 M HA 0.242 4.722 4.480 -0.000 0.000 0.255 106 M C 0.404 176.722 176.300 0.029 0.000 1.137 106 M CA 0.485 55.819 55.300 0.057 0.000 1.086 106 M CB 1.549 34.172 32.600 0.039 0.000 1.356 106 M HN 0.314 nan 8.290 nan 0.000 0.487 107 G N 1.416 110.219 108.800 0.005 0.000 2.712 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 107 G C 0.126 175.031 174.900 0.009 0.000 1.321 107 G CA -0.020 45.073 45.100 -0.011 0.000 0.813 107 G HN 0.469 nan 8.290 nan 0.000 0.599 108 E N -0.256 119.944 120.200 0.001 0.000 2.049 108 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 108 E C 2.410 179.023 176.600 0.021 0.000 1.007 108 E CA 2.423 58.830 56.400 0.011 0.000 0.809 108 E CB -0.349 29.349 29.700 -0.003 0.000 0.749 108 E HN 0.647 nan 8.360 nan 0.000 0.450 109 T N 0.101 114.661 114.554 0.010 0.000 2.652 109 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 109 T C 1.765 176.475 174.700 0.018 0.000 1.039 109 T CA 1.487 63.592 62.100 0.008 0.000 1.153 109 T CB -0.857 68.009 68.868 -0.004 0.000 0.863 109 T HN 0.469 nan 8.240 nan 0.000 0.428 110 G N 1.108 109.925 108.800 0.028 0.000 2.446 110 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 110 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 110 G C 1.722 176.696 174.900 0.123 0.000 1.168 110 G CA 1.080 46.205 45.100 0.042 0.000 0.771 110 G HN 0.449 nan 8.290 nan 0.000 0.551 111 V N 1.619 121.639 119.914 0.176 0.000 2.407 111 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 111 V C 3.298 179.564 176.094 0.287 0.000 1.055 111 V CA 1.865 64.341 62.300 0.292 0.000 1.049 111 V CB -0.892 30.982 31.823 0.084 0.000 0.662 111 V HN 0.476 nan 8.190 nan 0.000 0.455 112 A N 0.630 123.529 122.820 0.131 0.000 2.125 112 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 112 A C 2.266 179.888 177.584 0.063 0.000 1.156 112 A CA 1.578 53.668 52.037 0.088 0.000 0.671 112 A CB -0.883 18.143 19.000 0.043 0.000 0.794 112 A HN 0.561 nan 8.150 nan 0.000 0.459 113 G N -1.741 107.066 108.800 0.012 0.000 2.650 113 G HA2 0.078 4.038 3.960 -0.000 0.000 0.214 113 G HA3 0.078 4.038 3.960 -0.000 0.000 0.214 113 G C 0.414 175.215 174.900 -0.165 0.000 1.136 113 G CA -0.057 44.979 45.100 -0.107 0.000 0.789 113 G HN 0.412 nan 8.290 nan 0.000 0.536 114 F N 2.371 122.317 119.950 -0.006 0.000 2.668 114 F HA 0.184 4.711 4.527 -0.000 0.000 0.365 114 F C 2.016 177.809 175.800 -0.012 0.000 1.165 114 F CA -0.118 57.880 58.000 -0.003 0.000 1.344 114 F CB -0.426 38.564 39.000 -0.017 0.000 1.658 114 F HN -0.068 nan 8.300 nan 0.000 0.620 115 T N -0.651 113.952 114.554 0.082 0.000 2.635 115 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 115 T C 2.030 176.760 174.700 0.049 0.000 1.040 115 T CA 1.765 63.896 62.100 0.050 0.000 1.156 115 T CB -0.087 68.790 68.868 0.015 0.000 0.863 115 T HN 0.383 nan 8.240 nan 0.000 0.430 116 N N 0.908 119.640 118.700 0.053 0.000 2.188 116 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 116 N C 2.243 177.770 175.510 0.029 0.000 1.018 116 N CA 0.967 54.037 53.050 0.034 0.000 0.858 116 N CB -0.453 38.053 38.487 0.031 0.000 0.989 116 N HN 0.292 nan 8.380 nan 0.000 0.426 117 S N 1.591 117.333 115.700 0.070 0.000 2.356 117 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 117 S C 2.196 176.764 174.600 -0.053 0.000 1.032 117 S CA 0.677 58.885 58.200 0.014 0.000 1.005 117 S CB -0.308 62.919 63.200 0.044 0.000 0.867 117 S HN 0.236 nan 8.310 nan 0.000 0.449 118 L N 0.991 122.210 121.223 -0.007 0.000 2.042 118 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 118 L C 2.787 179.636 176.870 -0.035 0.000 1.076 118 L CA 1.363 56.188 54.840 -0.024 0.000 0.749 118 L CB -0.459 41.617 42.059 0.029 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N -0.225 120.260 120.500 -0.025 0.000 2.073 119 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 119 R C 2.399 178.652 176.300 -0.079 0.000 1.134 119 R CA 1.432 57.507 56.100 -0.041 0.000 0.952 119 R CB -0.040 30.243 30.300 -0.029 0.000 0.850 119 R HN 0.222 nan 8.270 nan 0.000 0.433 120 M N 0.542 120.090 119.600 -0.087 0.000 2.159 120 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 120 M C 2.280 178.457 176.300 -0.205 0.000 1.063 120 M CA 1.432 56.653 55.300 -0.132 0.000 1.110 120 M CB -0.745 31.797 32.600 -0.096 0.000 1.374 120 M HN 0.236 nan 8.290 nan 0.000 0.411 121 L N -0.404 120.724 121.223 -0.159 0.000 2.027 121 L HA -0.241 4.099 4.340 -0.000 0.000 0.206 121 L C 2.639 179.425 176.870 -0.139 0.000 1.074 121 L CA 1.452 56.221 54.840 -0.118 0.000 0.745 121 L CB -0.773 41.218 42.059 -0.114 0.000 0.898 121 L HN 0.337 nan 8.230 nan 0.000 0.433 122 Q N 0.320 120.066 119.800 -0.090 0.000 2.181 122 Q HA -0.259 4.081 4.340 -0.000 0.000 0.205 122 Q C 1.845 177.764 176.000 -0.135 0.000 0.980 122 Q CA 1.669 57.434 55.803 -0.065 0.000 0.862 122 Q CB -0.032 28.687 28.738 -0.032 0.000 0.905 122 Q HN 0.506 nan 8.270 nan 0.000 0.429 123 Q N -0.504 119.175 119.800 -0.201 0.000 2.365 123 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 123 Q C -0.326 175.425 176.000 -0.414 0.000 0.929 123 Q CA 0.159 55.821 55.803 -0.235 0.000 0.948 123 Q CB 0.552 29.182 28.738 -0.180 0.000 1.043 123 Q HN 0.220 nan 8.270 nan 0.000 0.505 124 K N 0.161 120.129 120.400 -0.719 0.000 3.209 124 K HA -0.189 4.131 4.320 -0.000 0.000 0.289 124 K C -0.802 174.920 176.600 -1.462 0.000 1.191 124 K CA 0.583 55.969 56.287 -1.501 0.000 0.851 124 K CB -0.935 31.087 32.500 -0.797 0.000 1.242 124 K HN 0.232 nan 8.250 nan 0.000 0.480 125 R N 0.106 120.103 120.500 -0.838 0.000 3.235 125 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 125 R C 0.379 176.503 176.300 -0.293 0.000 1.475 125 R CA -0.105 55.711 56.100 -0.472 0.000 1.405 125 R CB -0.266 29.880 30.300 -0.256 0.000 1.266 125 R HN 0.323 nan 8.270 nan 0.000 0.650 126 W N 0.811 122.100 121.300 -0.018 0.000 2.381 126 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 126 W C 1.450 177.970 176.519 0.001 0.000 1.205 126 W CA 0.234 57.575 57.345 -0.007 0.000 1.285 126 W CB 0.021 29.491 29.460 0.017 0.000 1.133 126 W HN 0.378 nan 8.180 nan 0.000 0.521 127 D N 0.509 121.031 120.400 0.203 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 127 D C 1.730 178.071 176.300 0.069 0.000 0.982 127 D CA 1.365 55.438 54.000 0.123 0.000 0.828 127 D CB -0.375 40.476 40.800 0.086 0.000 0.967 127 D HN 0.375 nan 8.370 nan 0.000 0.464 128 E N 0.866 121.083 120.200 0.029 0.000 2.110 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 128 E C 2.129 178.736 176.600 0.013 0.000 0.988 128 E CA 0.796 57.199 56.400 0.005 0.000 0.804 128 E CB 0.015 29.698 29.700 -0.028 0.000 0.745 128 E HN 0.155 nan 8.360 nan 0.000 0.458 129 A N 1.448 124.278 122.820 0.017 0.000 1.898 129 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 129 A C 2.372 179.982 177.584 0.044 0.000 1.181 129 A CA 1.605 53.644 52.037 0.003 0.000 0.620 129 A CB -0.572 18.408 19.000 -0.034 0.000 0.819 129 A HN 0.292 nan 8.150 nan 0.000 0.442 130 A N -0.610 122.267 122.820 0.095 0.000 1.858 130 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 130 A C 2.226 179.847 177.584 0.063 0.000 1.190 130 A CA 1.729 53.838 52.037 0.119 0.000 0.617 130 A CB -1.115 17.970 19.000 0.142 0.000 0.827 130 A HN 0.398 nan 8.150 nan 0.000 0.443 131 V N 1.147 121.083 119.914 0.037 0.000 2.324 131 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 131 V C 2.473 178.566 176.094 -0.001 0.000 1.060 131 V CA 2.365 64.666 62.300 0.001 0.000 1.042 131 V CB -0.843 30.983 31.823 0.004 0.000 0.650 131 V HN 0.735 nan 8.190 nan 0.000 0.450 132 N N -0.389 118.328 118.700 0.029 0.000 2.207 132 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 132 N C 1.888 177.460 175.510 0.104 0.000 1.020 132 N CA 1.081 54.163 53.050 0.052 0.000 0.858 132 N CB 0.011 38.530 38.487 0.053 0.000 0.991 132 N HN 0.410 nan 8.380 nan 0.000 0.427 133 L N 0.934 122.235 121.223 0.129 0.000 2.131 133 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 133 L C 2.397 179.398 176.870 0.218 0.000 1.092 133 L CA 0.948 55.934 54.840 0.243 0.000 0.759 133 L CB -0.313 41.919 42.059 0.288 0.000 0.903 133 L HN 0.164 nan 8.230 nan 0.000 0.435 134 A N -0.415 122.399 122.820 -0.010 0.000 2.172 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 134 A C 2.038 179.423 177.584 -0.332 0.000 1.154 134 A CA 1.088 52.877 52.037 -0.412 0.000 0.701 134 A CB -0.261 18.407 19.000 -0.554 0.000 0.789 134 A HN 0.331 nan 8.150 nan 0.000 0.465 135 K N 0.697 121.066 120.400 -0.052 0.000 2.374 135 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 135 K C 0.520 177.194 176.600 0.123 0.000 1.023 135 K CA 0.383 56.677 56.287 0.011 0.000 1.103 135 K CB 0.305 32.817 32.500 0.021 0.000 0.848 135 K HN 0.565 nan 8.250 nan 0.000 0.528 136 S N -0.035 115.814 115.700 0.248 0.000 2.614 136 S HA 0.203 4.673 4.470 -0.000 0.000 0.265 136 S C 0.982 175.771 174.600 0.314 0.000 1.303 136 S CA -0.719 57.696 58.200 0.358 0.000 1.000 136 S CB 1.552 65.184 63.200 0.720 0.000 0.935 136 S HN 0.112 nan 8.310 nan 0.000 0.551 137 R N -0.444 120.215 120.500 0.265 0.000 2.105 137 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 137 R C 2.000 178.486 176.300 0.310 0.000 1.135 137 R CA 1.845 58.080 56.100 0.225 0.000 0.967 137 R CB -0.473 29.921 30.300 0.157 0.000 0.861 137 R HN 0.872 nan 8.270 nan 0.000 0.442 138 W N 0.818 122.268 121.300 0.250 0.000 2.317 138 W HA -0.315 4.345 4.660 -0.000 0.000 0.318 138 W C 1.952 178.590 176.519 0.199 0.000 1.227 138 W CA 1.532 59.029 57.345 0.253 0.000 1.269 138 W CB -1.001 28.691 29.460 0.387 0.000 1.155 138 W HN 0.104 nan 8.180 nan 0.000 0.484 139 Y N 1.504 121.720 120.300 -0.140 0.000 2.128 139 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 139 Y C 2.272 178.055 175.900 -0.195 0.000 1.154 139 Y CA 2.842 60.710 58.100 -0.386 0.000 1.149 139 Y CB -0.948 37.391 38.460 -0.201 0.000 0.976 139 Y HN 0.095 nan 8.280 nan 0.000 0.505 140 N N -0.708 118.070 118.700 0.130 0.000 2.244 140 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 140 N C 1.737 177.230 175.510 -0.028 0.000 1.016 140 N CA 1.023 54.119 53.050 0.078 0.000 0.866 140 N CB -0.171 38.385 38.487 0.115 0.000 0.980 140 N HN 0.375 nan 8.380 nan 0.000 0.430 141 Q N 0.718 120.507 119.800 -0.018 0.000 2.062 141 Q HA -0.004 4.336 4.340 -0.000 0.000 0.196 141 Q C 0.139 176.089 176.000 -0.082 0.000 0.967 141 Q CA 1.094 56.888 55.803 -0.016 0.000 0.832 141 Q CB 0.204 28.980 28.738 0.063 0.000 0.899 141 Q HN 0.277 nan 8.270 nan 0.000 0.442 142 T N -2.034 112.415 114.554 -0.175 0.000 3.401 142 T HA 0.398 4.748 4.350 -0.000 0.000 0.341 142 T C -2.295 172.110 174.700 -0.492 0.000 1.674 142 T CA -1.652 60.308 62.100 -0.232 0.000 1.600 142 T CB 1.205 70.018 68.868 -0.092 0.000 0.974 142 T HN 0.121 nan 8.240 nan 0.000 0.672 143 P HA -0.053 nan 4.420 nan 0.000 0.222 143 P C 1.181 178.099 177.300 -0.636 0.000 1.153 143 P CA 0.718 63.253 63.100 -0.941 0.000 0.798 143 P CB 0.270 31.552 31.700 -0.696 0.000 0.796 144 N N 0.360 118.847 118.700 -0.356 0.000 2.058 144 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 144 N C 2.162 177.546 175.510 -0.211 0.000 1.037 144 N CA 0.976 53.888 53.050 -0.230 0.000 0.848 144 N CB -0.368 38.030 38.487 -0.147 0.000 1.021 144 N HN 0.159 nan 8.380 nan 0.000 0.422 145 R N 1.220 121.611 120.500 -0.181 0.000 2.066 145 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 145 R C 2.247 178.487 176.300 -0.100 0.000 1.131 145 R CA 1.295 57.349 56.100 -0.075 0.000 0.955 145 R CB -0.199 30.126 30.300 0.041 0.000 0.851 145 R HN 0.136 nan 8.270 nan 0.000 0.432 146 A N 1.390 123.974 122.820 -0.394 0.000 1.940 146 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 146 A C 2.095 179.549 177.584 -0.216 0.000 1.176 146 A CA 1.721 53.343 52.037 -0.692 0.000 0.631 146 A CB -0.498 17.580 19.000 -1.536 0.000 0.814 146 A HN 0.420 nan 8.150 nan 0.000 0.446 147 K N -0.459 119.830 120.400 -0.185 0.000 2.057 147 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 147 K C 2.304 178.913 176.600 0.016 0.000 1.049 147 K CA 1.379 57.683 56.287 0.028 0.000 0.931 147 K CB -0.182 32.318 32.500 0.000 0.000 0.714 147 K HN 0.451 nan 8.250 nan 0.000 0.440 148 R N 0.094 120.558 120.500 -0.061 0.000 2.081 148 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 148 R C 2.305 178.665 176.300 0.101 0.000 1.131 148 R CA 1.510 57.543 56.100 -0.111 0.000 0.960 148 R CB -0.377 29.683 30.300 -0.400 0.000 0.856 148 R HN 0.075 nan 8.270 nan 0.000 0.436 149 V N 1.356 121.389 119.914 0.198 0.000 2.343 149 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 149 V C 2.252 178.460 176.094 0.189 0.000 1.051 149 V CA 1.688 64.135 62.300 0.244 0.000 1.036 149 V CB -0.367 31.719 31.823 0.438 0.000 0.654 149 V HN 0.262 nan 8.190 nan 0.000 0.451 150 I N -0.128 120.623 120.570 0.301 0.000 2.226 150 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 150 I C 2.545 178.792 176.117 0.218 0.000 1.100 150 I CA 1.785 63.294 61.300 0.347 0.000 1.374 150 I CB -0.566 37.610 38.000 0.293 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N 0.056 114.686 114.554 0.127 0.000 2.759 151 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 151 T C 1.877 176.589 174.700 0.019 0.000 1.042 151 T CA 2.039 64.180 62.100 0.068 0.000 1.140 151 T CB -0.346 68.546 68.868 0.039 0.000 0.864 151 T HN 0.409 nan 8.240 nan 0.000 0.455 152 T N 1.515 116.066 114.554 -0.005 0.000 2.708 152 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 152 T C 1.629 176.187 174.700 -0.238 0.000 1.037 152 T CA 1.068 63.066 62.100 -0.170 0.000 1.146 152 T CB -0.637 68.106 68.868 -0.210 0.000 0.865 152 T HN 0.380 nan 8.240 nan 0.000 0.435 153 F N 1.159 121.049 119.950 -0.102 0.000 2.095 153 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 153 F C 2.881 178.567 175.800 -0.190 0.000 1.104 153 F CA 1.146 59.063 58.000 -0.138 0.000 1.232 153 F CB -0.139 38.881 39.000 0.033 0.000 0.987 153 F HN -0.019 nan 8.300 nan 0.000 0.475 154 R N 0.288 120.873 120.500 0.143 0.000 2.066 154 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 154 R C 2.148 178.418 176.300 -0.051 0.000 1.131 154 R CA 2.083 58.248 56.100 0.110 0.000 0.955 154 R CB -0.451 29.921 30.300 0.120 0.000 0.851 154 R HN 0.374 nan 8.270 nan 0.000 0.432 155 T N -4.252 110.232 114.554 -0.117 0.000 3.040 155 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 155 T C 1.320 175.860 174.700 -0.267 0.000 1.064 155 T CA 0.537 62.551 62.100 -0.144 0.000 1.110 155 T CB 0.435 69.252 68.868 -0.085 0.000 0.921 155 T HN 0.411 nan 8.240 nan 0.000 0.480 156 G N 1.980 110.551 108.800 -0.382 0.000 2.179 156 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 156 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 156 G C 0.225 174.873 174.900 -0.421 0.000 1.010 156 G CA 0.834 45.655 45.100 -0.465 0.000 0.736 156 G HN 1.249 nan 8.290 nan 0.000 0.513 157 T N -4.595 109.741 114.554 -0.363 0.000 2.926 157 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 157 T C 0.420 174.927 174.700 -0.321 0.000 1.054 157 T CA -0.607 61.310 62.100 -0.305 0.000 1.015 157 T CB 1.373 70.179 68.868 -0.102 0.000 1.167 157 T HN 0.298 nan 8.240 nan 0.000 0.526 158 W N 0.268 121.570 121.300 0.003 0.000 3.391 158 W HA 0.253 4.913 4.660 -0.000 0.000 0.372 158 W C 0.809 177.390 176.519 0.103 0.000 1.171 158 W CA -0.632 56.750 57.345 0.061 0.000 1.862 158 W CB 0.031 29.508 29.460 0.027 0.000 1.048 158 W HN 0.735 nan 8.180 nan 0.000 0.726 159 D N 0.869 121.396 120.400 0.210 0.000 2.190 159 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 159 D C 2.177 178.543 176.300 0.110 0.000 0.992 159 D CA 1.599 55.679 54.000 0.133 0.000 0.854 159 D CB -0.303 40.533 40.800 0.061 0.000 0.936 159 D HN 0.196 nan 8.370 nan 0.000 0.462 160 A N -1.075 121.812 122.820 0.113 0.000 2.208 160 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 160 A C 0.999 178.440 177.584 -0.238 0.000 1.161 160 A CA 0.383 52.380 52.037 -0.068 0.000 0.782 160 A CB -0.299 18.620 19.000 -0.135 0.000 0.816 160 A HN 0.256 nan 8.150 nan 0.000 0.477 161 Y N -0.372 119.994 120.300 0.109 0.000 2.481 161 Y HA 0.251 4.801 4.550 -0.000 0.000 0.247 161 Y C 0.533 176.453 175.900 0.033 0.000 1.151 161 Y CA -0.428 57.716 58.100 0.074 0.000 1.238 161 Y CB 0.360 38.882 38.460 0.104 0.000 1.179 161 Y HN 0.029 nan 8.280 nan 0.000 0.524 162 K N 1.411 121.904 120.400 0.154 0.000 2.401 162 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 162 K C 0.176 176.800 176.600 0.039 0.000 1.018 162 K CA 0.542 56.881 56.287 0.086 0.000 0.981 162 K CB 0.044 32.593 32.500 0.081 0.000 0.933 162 K HN 0.374 nan 8.250 nan 0.000 0.477 163 N N 0.395 119.110 118.700 0.025 0.000 2.741 163 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 163 N C -1.030 174.481 175.510 0.001 0.000 1.115 163 N CA 0.422 53.477 53.050 0.008 0.000 0.724 163 N CB -1.213 37.276 38.487 0.004 0.000 1.090 163 N HN 0.323 nan 8.380 nan 0.000 0.558 164 L N 0.000 121.230 121.223 0.011 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.844 54.840 0.006 0.000 0.813 164 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502