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 1lgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.832 176.300 -0.781 0.000 1.140 1 M CA 0.000 54.737 55.300 -0.939 0.000 0.988 1 M CB 0.000 31.592 32.600 -1.680 0.000 1.302 2 N N 2.528 120.870 118.700 -0.596 0.000 2.972 2 N HA 0.500 5.239 4.740 -0.001 0.000 0.262 2 N C -0.053 175.315 175.510 -0.237 0.000 1.478 2 N CA -0.775 52.126 53.050 -0.249 0.000 0.841 2 N CB 0.337 38.793 38.487 -0.051 0.000 1.512 2 N HN 0.594 nan 8.380 nan 0.000 0.548 3 I N -0.191 120.297 120.570 -0.137 0.000 2.208 3 I HA -0.043 4.126 4.170 -0.001 0.000 0.245 3 I C 1.272 177.202 176.117 -0.312 0.000 1.097 3 I CA 1.456 62.606 61.300 -0.250 0.000 1.363 3 I CB -0.554 37.237 38.000 -0.348 0.000 1.051 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.855 120.735 119.950 -0.116 0.000 2.134 4 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 4 F C 2.511 178.368 175.800 0.094 0.000 1.097 4 F CA 1.777 59.762 58.000 -0.025 0.000 1.264 4 F CB -0.621 38.337 39.000 -0.070 0.000 1.001 4 F HN 0.114 nan 8.300 nan 0.000 0.479 5 E N -0.102 120.176 120.200 0.129 0.000 2.106 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 5 E C 2.189 178.750 176.600 -0.064 0.000 0.984 5 E CA 1.254 57.657 56.400 0.006 0.000 0.806 5 E CB -0.256 29.361 29.700 -0.139 0.000 0.750 5 E HN 0.442 nan 8.360 nan 0.000 0.458 6 M N 0.725 120.212 119.600 -0.188 0.000 2.064 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 6 M C 2.165 178.412 176.300 -0.088 0.000 1.073 6 M CA 1.524 56.654 55.300 -0.284 0.000 1.124 6 M CB -0.022 32.352 32.600 -0.377 0.000 1.326 6 M HN 0.115 nan 8.290 nan 0.000 0.410 7 L N -0.158 121.025 121.223 -0.067 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.622 179.472 176.870 -0.033 0.000 1.094 7 L CA 1.130 55.930 54.840 -0.066 0.000 0.763 7 L CB -0.540 41.405 42.059 -0.190 0.000 0.908 7 L HN 0.378 nan 8.230 nan 0.000 0.437 8 R N 0.668 121.192 120.500 0.042 0.000 2.120 8 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 8 R C 2.069 178.356 176.300 -0.021 0.000 1.123 8 R CA 1.463 57.528 56.100 -0.059 0.000 0.975 8 R CB -0.292 30.014 30.300 0.009 0.000 0.866 8 R HN 0.286 nan 8.270 nan 0.000 0.446 9 I N 0.435 121.030 120.570 0.040 0.000 2.353 9 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 9 I C 1.317 177.490 176.117 0.093 0.000 1.119 9 I CA 1.226 62.575 61.300 0.082 0.000 1.417 9 I CB -0.189 37.919 38.000 0.179 0.000 1.078 9 I HN 0.200 nan 8.210 nan 0.000 0.421 10 D N 0.382 120.855 120.400 0.122 0.000 2.194 10 D HA -0.108 4.532 4.640 -0.001 0.000 0.204 10 D C 1.981 178.332 176.300 0.086 0.000 0.964 10 D CA 1.002 55.077 54.000 0.125 0.000 0.846 10 D CB 0.020 40.926 40.800 0.177 0.000 0.962 10 D HN 0.310 nan 8.370 nan 0.000 0.490 11 E N 0.052 120.281 120.200 0.049 0.000 2.431 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.200 11 E C 1.338 177.955 176.600 0.028 0.000 0.995 11 E CA 0.340 56.786 56.400 0.077 0.000 0.915 11 E CB 0.795 30.537 29.700 0.070 0.000 0.930 11 E HN 0.167 nan 8.360 nan 0.000 0.496 12 G N 1.784 110.568 108.800 -0.028 0.000 2.752 12 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.234 12 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.234 12 G C -0.789 174.058 174.900 -0.089 0.000 1.367 12 G CA -0.010 45.051 45.100 -0.065 0.000 0.879 12 G HN 0.204 nan 8.290 nan 0.000 0.563 13 L N -0.017 121.146 121.223 -0.100 0.000 2.438 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.270 13 L C -0.155 176.662 176.870 -0.087 0.000 0.972 13 L CA -0.735 54.057 54.840 -0.080 0.000 0.831 13 L CB 1.741 43.758 42.059 -0.070 0.000 1.273 13 L HN 0.815 nan 8.230 nan 0.000 0.405 14 R N 5.712 126.187 120.500 -0.042 0.000 2.574 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.288 14 R C -0.178 176.171 176.300 0.081 0.000 1.004 14 R CA -0.698 55.375 56.100 -0.046 0.000 0.895 14 R CB 1.939 32.106 30.300 -0.222 0.000 1.191 14 R HN 0.734 nan 8.270 nan 0.000 0.444 15 L N 1.396 122.651 121.223 0.053 0.000 2.592 15 L HA 0.127 4.467 4.340 -0.001 0.000 0.227 15 L C 0.539 177.462 176.870 0.087 0.000 1.127 15 L CA 0.479 55.360 54.840 0.068 0.000 0.884 15 L CB -0.209 41.870 42.059 0.035 0.000 1.065 15 L HN 0.395 nan 8.230 nan 0.000 0.457 16 K N 0.679 121.151 120.400 0.119 0.000 2.316 16 K HA 0.421 4.740 4.320 -0.001 0.000 0.251 16 K C -0.244 176.478 176.600 0.204 0.000 0.934 16 K CA -0.611 55.749 56.287 0.121 0.000 0.802 16 K CB 1.648 34.201 32.500 0.087 0.000 1.171 16 K HN -0.120 nan 8.250 nan 0.000 0.426 17 I N 4.863 125.519 120.570 0.143 0.000 2.919 17 I HA -0.086 4.084 4.170 -0.001 0.000 0.303 17 I C -0.244 176.035 176.117 0.269 0.000 1.221 17 I CA 0.686 62.076 61.300 0.150 0.000 1.444 17 I CB -0.234 37.784 38.000 0.030 0.000 1.331 17 I HN 0.721 nan 8.210 nan 0.000 0.572 18 Y N 4.585 124.985 120.300 0.168 0.000 2.669 18 Y HA 0.651 5.200 4.550 -0.001 0.000 0.335 18 Y C -1.097 174.922 175.900 0.198 0.000 1.116 18 Y CA -1.535 56.662 58.100 0.161 0.000 1.081 18 Y CB 0.970 39.487 38.460 0.095 0.000 1.297 18 Y HN 0.253 nan 8.280 nan 0.000 0.484 19 K N 2.077 122.615 120.400 0.230 0.000 2.159 19 K HA 0.224 4.544 4.320 -0.001 0.000 0.266 19 K C -1.010 175.650 176.600 0.100 0.000 0.975 19 K CA -0.850 55.451 56.287 0.023 0.000 0.865 19 K CB 1.202 33.654 32.500 -0.079 0.000 1.087 19 K HN 0.831 nan 8.250 nan 0.000 0.446 20 D N 0.319 120.708 120.400 -0.017 0.000 2.440 20 D HA -0.058 4.581 4.640 -0.001 0.000 0.269 20 D C 1.191 177.504 176.300 0.022 0.000 1.249 20 D CA -0.324 53.725 54.000 0.082 0.000 1.055 20 D CB -0.050 40.786 40.800 0.060 0.000 1.104 20 D HN 0.556 nan 8.370 nan 0.000 0.561 21 T N -2.933 111.650 114.554 0.048 0.000 2.897 21 T HA -0.162 4.187 4.350 -0.001 0.000 0.271 21 T C 1.018 175.669 174.700 -0.082 0.000 1.084 21 T CA 1.074 63.175 62.100 0.002 0.000 1.123 21 T CB -0.325 68.565 68.868 0.036 0.000 0.865 21 T HN 0.464 nan 8.240 nan 0.000 0.496 22 E N 0.832 120.928 120.200 -0.173 0.000 2.479 22 E HA 0.255 4.604 4.350 -0.001 0.000 0.193 22 E C 1.446 177.662 176.600 -0.640 0.000 1.049 22 E CA 0.410 56.582 56.400 -0.380 0.000 0.870 22 E CB 0.178 29.599 29.700 -0.463 0.000 0.944 22 E HN 0.731 nan 8.360 nan 0.000 0.492 23 G N 1.438 109.958 108.800 -0.468 0.000 2.142 23 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.225 23 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.225 23 G C -0.298 174.317 174.900 -0.475 0.000 1.015 23 G CA -0.072 44.785 45.100 -0.405 0.000 0.716 23 G HN 0.271 nan 8.290 nan 0.000 0.508 24 Y N -1.145 119.030 120.300 -0.208 0.000 2.457 24 Y HA 0.590 5.139 4.550 -0.001 0.000 0.333 24 Y C 0.930 176.666 175.900 -0.274 0.000 1.119 24 Y CA -1.546 56.389 58.100 -0.275 0.000 1.143 24 Y CB 1.113 39.486 38.460 -0.146 0.000 1.230 24 Y HN 0.162 nan 8.280 nan 0.000 0.469 25 Y N 1.603 121.973 120.300 0.117 0.000 2.632 25 Y HA 0.147 4.696 4.550 -0.002 0.000 0.329 25 Y C 0.449 176.275 175.900 -0.123 0.000 1.174 25 Y CA 0.434 58.518 58.100 -0.026 0.000 1.469 25 Y CB 0.490 38.949 38.460 -0.003 0.000 1.242 25 Y HN 0.536 nan 8.280 nan 0.000 0.540 26 T N 4.493 118.971 114.554 -0.127 0.000 2.787 26 T HA 0.674 5.023 4.350 -0.001 0.000 0.297 26 T C -1.326 173.149 174.700 -0.376 0.000 1.221 26 T CA -0.731 61.176 62.100 -0.321 0.000 1.006 26 T CB 2.147 70.601 68.868 -0.690 0.000 1.328 26 T HN 0.556 nan 8.240 nan 0.000 0.509 27 I N -0.884 119.619 120.570 -0.113 0.000 3.149 27 I HA 0.545 4.714 4.170 -0.001 0.000 0.310 27 I C 0.608 176.906 176.117 0.302 0.000 1.343 27 I CA 0.374 61.775 61.300 0.169 0.000 0.955 27 I CB 1.487 39.573 38.000 0.144 0.000 1.309 27 I HN 0.918 nan 8.210 nan 0.000 0.478 28 G N 3.912 112.893 108.800 0.300 0.000 2.591 28 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.298 28 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.298 28 G C 0.022 175.036 174.900 0.190 0.000 1.195 28 G CA 0.513 45.730 45.100 0.195 0.000 0.989 28 G HN 0.765 nan 8.290 nan 0.000 0.551 29 I N 2.710 123.340 120.570 0.101 0.000 2.373 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.287 29 I C 1.430 177.663 176.117 0.193 0.000 1.124 29 I CA 0.722 61.990 61.300 -0.053 0.000 1.273 29 I CB 0.066 37.677 38.000 -0.648 0.000 1.578 29 I HN 1.708 nan 8.210 nan 0.000 0.572 30 G N 2.327 111.321 108.800 0.324 0.000 2.198 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 30 G C 0.146 175.204 174.900 0.264 0.000 1.025 30 G CA 0.011 45.336 45.100 0.375 0.000 0.769 30 G HN 0.730 nan 8.290 nan 0.000 0.507 31 H N -0.324 118.832 119.070 0.144 0.000 2.846 31 H HA 0.531 5.086 4.556 -0.001 0.000 0.278 31 H C 0.637 175.955 175.328 -0.016 0.000 1.117 31 H CA -0.827 55.254 56.048 0.055 0.000 1.406 31 H CB 0.492 30.310 29.762 0.093 0.000 1.445 31 H HN 0.340 nan 8.280 nan 0.000 0.469 32 L N 5.808 126.738 121.223 -0.489 0.000 2.455 32 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 32 L C -0.164 176.511 176.870 -0.325 0.000 1.174 32 L CA 0.482 55.132 54.840 -0.317 0.000 0.869 32 L CB 0.267 42.165 42.059 -0.268 0.000 1.130 32 L HN 0.880 nan 8.230 nan 0.000 0.474 33 L N 2.935 124.098 121.223 -0.100 0.000 2.269 33 L HA 0.258 4.597 4.340 -0.001 0.000 0.200 33 L C 0.783 177.635 176.870 -0.029 0.000 1.069 33 L CA 0.696 55.529 54.840 -0.013 0.000 0.804 33 L CB 0.028 42.129 42.059 0.070 0.000 0.987 33 L HN 0.790 nan 8.230 nan 0.000 0.468 34 T N -1.981 112.561 114.554 -0.019 0.000 2.830 34 T HA 0.217 4.566 4.350 -0.001 0.000 0.322 34 T C -0.432 174.188 174.700 -0.133 0.000 1.501 34 T CA -0.599 61.469 62.100 -0.054 0.000 1.036 34 T CB 1.805 70.687 68.868 0.024 0.000 1.379 34 T HN -0.078 nan 8.240 nan 0.000 0.493 35 K N 0.969 121.211 120.400 -0.264 0.000 2.367 35 K HA 0.262 4.581 4.320 -0.001 0.000 0.194 35 K C 0.881 177.398 176.600 -0.138 0.000 1.027 35 K CA -0.027 55.938 56.287 -0.536 0.000 1.075 35 K CB 0.365 32.453 32.500 -0.686 0.000 0.845 35 K HN 0.500 nan 8.250 nan 0.000 0.529 36 S N 1.381 117.070 115.700 -0.018 0.000 2.585 36 S HA 0.118 4.587 4.470 -0.001 0.000 0.273 36 S C -1.744 172.952 174.600 0.160 0.000 1.339 36 S CA -1.286 56.954 58.200 0.067 0.000 1.028 36 S CB 0.668 63.906 63.200 0.064 0.000 0.906 36 S HN -0.006 nan 8.310 nan 0.000 0.528 37 P HA 0.136 nan 4.420 nan 0.000 0.249 37 P C -0.018 177.463 177.300 0.302 0.000 1.229 37 P CA 0.027 63.230 63.100 0.170 0.000 0.788 37 P CB 0.010 31.765 31.700 0.092 0.000 1.072 38 S N 0.622 116.468 115.700 0.244 0.000 2.439 38 S HA 0.198 4.667 4.470 -0.001 0.000 0.282 38 S C 1.102 175.746 174.600 0.073 0.000 1.170 38 S CA -0.672 57.620 58.200 0.154 0.000 1.054 38 S CB 0.008 63.250 63.200 0.069 0.000 0.956 38 S HN -0.128 nan 8.310 nan 0.000 0.490 39 L N 6.240 127.436 121.223 -0.045 0.000 2.079 39 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 39 L C 1.975 178.702 176.870 -0.239 0.000 1.081 39 L CA 1.888 56.504 54.840 -0.373 0.000 0.752 39 L CB -0.644 41.254 42.059 -0.269 0.000 0.896 39 L HN 0.683 nan 8.230 nan 0.000 0.433 40 N N -0.316 118.322 118.700 -0.103 0.000 2.188 40 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 40 N C 1.772 177.247 175.510 -0.060 0.000 1.018 40 N CA 1.355 54.363 53.050 -0.071 0.000 0.858 40 N CB -0.149 38.316 38.487 -0.037 0.000 0.989 40 N HN 0.522 nan 8.380 nan 0.000 0.426 41 A N 1.302 124.099 122.820 -0.039 0.000 1.898 41 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 41 A C 2.421 179.985 177.584 -0.034 0.000 1.181 41 A CA 1.703 53.730 52.037 -0.017 0.000 0.620 41 A CB -0.695 18.316 19.000 0.018 0.000 0.819 41 A HN 0.303 nan 8.150 nan 0.000 0.442 42 A N -0.106 122.666 122.820 -0.080 0.000 1.883 42 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 42 A C 2.106 179.633 177.584 -0.096 0.000 1.186 42 A CA 1.998 53.973 52.037 -0.103 0.000 0.624 42 A CB -0.452 18.363 19.000 -0.309 0.000 0.822 42 A HN 0.529 nan 8.150 nan 0.000 0.444 43 K N -0.585 119.743 120.400 -0.121 0.000 2.211 43 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 43 K C 2.384 178.961 176.600 -0.039 0.000 1.050 43 K CA 1.086 57.327 56.287 -0.076 0.000 0.945 43 K CB -0.132 32.322 32.500 -0.076 0.000 0.732 43 K HN 0.433 nan 8.250 nan 0.000 0.451 44 S N 0.753 116.432 115.700 -0.034 0.000 2.355 44 S HA -0.132 4.337 4.470 -0.001 0.000 0.222 44 S C 1.770 176.366 174.600 -0.007 0.000 1.031 44 S CA 1.128 59.318 58.200 -0.018 0.000 0.993 44 S CB -0.046 63.144 63.200 -0.017 0.000 0.859 44 S HN 0.195 nan 8.310 nan 0.000 0.453 45 E N 1.006 121.204 120.200 -0.003 0.000 2.077 45 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 45 E C 2.088 178.705 176.600 0.028 0.000 0.989 45 E CA 0.861 57.270 56.400 0.016 0.000 0.800 45 E CB -0.707 29.009 29.700 0.026 0.000 0.746 45 E HN 0.460 nan 8.360 nan 0.000 0.452 46 L N 1.862 123.096 121.223 0.020 0.000 2.012 46 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 46 L C 1.562 178.435 176.870 0.004 0.000 1.073 46 L CA 1.979 56.831 54.840 0.020 0.000 0.748 46 L CB -0.599 41.465 42.059 0.008 0.000 0.891 46 L HN -0.063 nan 8.230 nan 0.000 0.431 47 D N -0.244 120.155 120.400 -0.002 0.000 2.123 47 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 47 D C 2.125 178.423 176.300 -0.003 0.000 0.992 47 D CA 1.595 55.592 54.000 -0.005 0.000 0.833 47 D CB -0.103 40.693 40.800 -0.007 0.000 0.954 47 D HN 0.464 nan 8.370 nan 0.000 0.455 48 K N 0.700 121.101 120.400 0.002 0.000 2.057 48 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 48 K C 2.007 178.609 176.600 0.004 0.000 1.049 48 K CA 1.361 57.650 56.287 0.004 0.000 0.931 48 K CB -0.043 32.462 32.500 0.008 0.000 0.714 48 K HN 0.021 nan 8.250 nan 0.000 0.440 49 A N 1.127 123.952 122.820 0.007 0.000 1.930 49 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 49 A C 1.984 179.550 177.584 -0.030 0.000 1.175 49 A CA 1.227 53.259 52.037 -0.009 0.000 0.627 49 A CB -0.338 18.649 19.000 -0.021 0.000 0.815 49 A HN 0.324 nan 8.150 nan 0.000 0.443 50 I N -1.485 119.069 120.570 -0.026 0.000 2.703 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.259 50 I C 1.673 177.782 176.117 -0.013 0.000 1.151 50 I CA 1.408 62.694 61.300 -0.024 0.000 1.470 50 I CB -1.563 36.426 38.000 -0.019 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 3.103 111.898 108.800 -0.009 0.000 2.203 51 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.231 51 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.231 51 G C 0.250 175.147 174.900 -0.005 0.000 1.058 51 G CA 0.337 45.433 45.100 -0.006 0.000 0.781 51 G HN 0.676 nan 8.290 nan 0.000 0.496 52 R N -2.225 118.272 120.500 -0.005 0.000 3.033 52 R HA 0.262 4.601 4.340 -0.001 0.000 0.284 52 R C -1.759 174.538 176.300 -0.005 0.000 0.997 52 R CA -0.936 55.161 56.100 -0.005 0.000 0.851 52 R CB -0.285 30.012 30.300 -0.004 0.000 1.297 52 R HN 0.015 nan 8.270 nan 0.000 0.518 53 N N 0.738 119.435 118.700 -0.005 0.000 2.402 53 N HA 0.227 4.966 4.740 -0.001 0.000 0.252 53 N C -0.065 175.441 175.510 -0.005 0.000 1.118 53 N CA -0.369 52.678 53.050 -0.006 0.000 0.945 53 N CB 0.892 39.375 38.487 -0.006 0.000 1.147 53 N HN 0.520 nan 8.380 nan 0.000 0.495 54 C N 0.903 120.200 119.300 -0.006 0.000 2.611 54 C HA 0.193 4.652 4.460 -0.001 0.000 0.282 54 C C 1.098 176.086 174.990 -0.004 0.000 1.321 54 C CA -0.233 58.783 59.018 -0.003 0.000 1.747 54 C CB -1.217 26.521 27.740 -0.002 0.000 2.124 54 C HN 0.901 nan 8.230 nan 0.000 0.531 55 N N -0.102 118.593 118.700 -0.009 0.000 2.758 55 N HA -0.134 4.605 4.740 -0.001 0.000 0.248 55 N C 0.734 176.238 175.510 -0.010 0.000 1.076 55 N CA 1.366 54.410 53.050 -0.011 0.000 0.696 55 N CB -1.304 37.179 38.487 -0.007 0.000 0.979 55 N HN 0.865 nan 8.380 nan 0.000 0.550 56 G N -2.718 106.074 108.800 -0.013 0.000 2.189 56 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.267 56 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.267 56 G C 0.010 174.919 174.900 0.016 0.000 0.975 56 G CA 0.628 45.722 45.100 -0.009 0.000 0.644 56 G HN 0.918 nan 8.290 nan 0.000 0.537 57 V N 1.708 121.631 119.914 0.015 0.000 2.735 57 V HA 0.816 4.935 4.120 -0.001 0.000 0.310 57 V C 0.497 176.603 176.094 0.022 0.000 1.061 57 V CA -0.399 61.916 62.300 0.025 0.000 0.913 57 V CB 1.982 33.817 31.823 0.019 0.000 1.005 57 V HN 0.704 nan 8.190 nan 0.000 0.428 58 I N 0.336 120.923 120.570 0.028 0.000 3.322 58 I HA 0.854 5.024 4.170 -0.001 0.000 0.313 58 I C 0.115 176.244 176.117 0.019 0.000 1.129 58 I CA -0.702 60.610 61.300 0.020 0.000 0.963 58 I CB 2.433 40.446 38.000 0.022 0.000 1.273 58 I HN 0.658 nan 8.210 nan 0.000 0.473 59 T N -1.368 113.194 114.554 0.014 0.000 2.902 59 T HA 0.285 4.634 4.350 -0.001 0.000 0.280 59 T C 0.776 175.486 174.700 0.016 0.000 0.992 59 T CA -0.495 61.613 62.100 0.012 0.000 1.015 59 T CB 1.709 70.581 68.868 0.007 0.000 1.044 59 T HN 0.875 nan 8.240 nan 0.000 0.520 60 K N 0.349 120.756 120.400 0.013 0.000 2.103 60 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 60 K C 1.473 178.085 176.600 0.021 0.000 1.048 60 K CA 1.901 58.197 56.287 0.015 0.000 0.930 60 K CB -0.287 32.217 32.500 0.008 0.000 0.716 60 K HN 0.668 nan 8.250 nan 0.000 0.444 61 D N 0.520 120.928 120.400 0.015 0.000 2.117 61 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 61 D C 1.716 178.029 176.300 0.022 0.000 0.982 61 D CA 1.148 55.157 54.000 0.015 0.000 0.828 61 D CB 0.013 40.817 40.800 0.006 0.000 0.967 61 D HN 0.401 nan 8.370 nan 0.000 0.464 62 E N 0.874 121.084 120.200 0.016 0.000 2.077 62 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 62 E C 2.180 178.794 176.600 0.024 0.000 0.989 62 E CA 0.871 57.278 56.400 0.012 0.000 0.800 62 E CB -0.009 29.694 29.700 0.005 0.000 0.746 62 E HN 0.162 nan 8.360 nan 0.000 0.452 63 A N 1.171 124.013 122.820 0.037 0.000 1.902 63 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 63 A C 1.879 179.531 177.584 0.114 0.000 1.181 63 A CA 1.441 53.514 52.037 0.059 0.000 0.623 63 A CB -0.368 18.661 19.000 0.049 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.646 119.618 120.200 0.107 0.000 2.204 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 64 E C 2.013 178.717 176.600 0.174 0.000 0.989 64 E CA 1.160 57.666 56.400 0.178 0.000 0.824 64 E CB -0.048 29.714 29.700 0.105 0.000 0.756 64 E HN 0.681 nan 8.360 nan 0.000 0.477 65 K N 0.981 121.439 120.400 0.096 0.000 2.025 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 65 K C 2.049 178.707 176.600 0.096 0.000 1.049 65 K CA 0.820 57.147 56.287 0.068 0.000 0.933 65 K CB -0.015 32.501 32.500 0.027 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.369 121.639 121.223 0.079 0.000 2.079 66 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 66 L C 2.479 179.512 176.870 0.271 0.000 1.081 66 L CA 1.052 55.923 54.840 0.052 0.000 0.752 66 L CB -0.515 41.474 42.059 -0.116 0.000 0.896 66 L HN 0.244 nan 8.230 nan 0.000 0.433 67 F N 1.372 121.419 119.950 0.162 0.000 2.134 67 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 67 F C 2.430 178.433 175.800 0.339 0.000 1.097 67 F CA 1.366 59.540 58.000 0.290 0.000 1.264 67 F CB -0.543 38.609 39.000 0.253 0.000 1.001 67 F HN 0.114 nan 8.300 nan 0.000 0.479 68 N N 0.506 119.341 118.700 0.225 0.000 2.120 68 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 68 N C 1.841 177.432 175.510 0.135 0.000 1.024 68 N CA 1.600 54.727 53.050 0.129 0.000 0.852 68 N CB -0.552 37.958 38.487 0.037 0.000 1.003 68 N HN 0.508 nan 8.380 nan 0.000 0.424 69 Q N 0.143 120.022 119.800 0.131 0.000 2.167 69 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 69 Q C 0.867 176.946 176.000 0.131 0.000 0.970 69 Q CA 0.872 56.738 55.803 0.106 0.000 0.855 69 Q CB 0.086 28.877 28.738 0.087 0.000 0.911 69 Q HN 0.313 nan 8.270 nan 0.000 0.438 70 D N -0.229 120.298 120.400 0.212 0.000 2.224 70 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 70 D C 1.850 178.279 176.300 0.215 0.000 0.965 70 D CA 0.582 54.708 54.000 0.210 0.000 0.852 70 D CB 0.157 41.151 40.800 0.323 0.000 0.947 70 D HN 0.030 nan 8.370 nan 0.000 0.494 71 V N 0.962 120.991 119.914 0.191 0.000 2.358 71 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 71 V C 2.105 178.210 176.094 0.018 0.000 1.047 71 V CA 1.574 63.902 62.300 0.045 0.000 1.035 71 V CB -0.311 31.301 31.823 -0.352 0.000 0.658 71 V HN 0.061 nan 8.190 nan 0.000 0.452 72 D N 0.413 120.839 120.400 0.043 0.000 2.106 72 D HA -0.185 4.455 4.640 -0.001 0.000 0.191 72 D C 2.160 178.466 176.300 0.011 0.000 0.997 72 D CA 1.800 55.818 54.000 0.030 0.000 0.834 72 D CB -0.204 40.624 40.800 0.048 0.000 0.956 72 D HN 0.366 nan 8.370 nan 0.000 0.448 73 A N 0.414 123.248 122.820 0.023 0.000 1.940 73 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 73 A C 2.352 179.924 177.584 -0.020 0.000 1.176 73 A CA 2.463 54.500 52.037 0.001 0.000 0.631 73 A CB -1.029 17.975 19.000 0.007 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.446 74 A N -0.464 122.354 122.820 -0.003 0.000 1.865 74 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 74 A C 2.239 179.784 177.584 -0.065 0.000 1.191 74 A CA 1.960 53.989 52.037 -0.013 0.000 0.623 74 A CB -1.097 17.947 19.000 0.073 0.000 0.826 74 A HN 0.456 nan 8.150 nan 0.000 0.444 75 V N -0.229 119.639 119.914 -0.076 0.000 2.332 75 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 75 V C 2.631 178.626 176.094 -0.164 0.000 1.055 75 V CA 2.356 64.563 62.300 -0.156 0.000 1.038 75 V CB -0.861 30.898 31.823 -0.107 0.000 0.651 75 V HN 0.520 nan 8.190 nan 0.000 0.450 76 R N 0.122 120.568 120.500 -0.090 0.000 2.081 76 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 76 R C 2.473 178.722 176.300 -0.084 0.000 1.131 76 R CA 1.503 57.559 56.100 -0.075 0.000 0.960 76 R CB -0.851 29.426 30.300 -0.039 0.000 0.856 76 R HN 0.603 nan 8.270 nan 0.000 0.436 77 G N 0.656 109.408 108.800 -0.080 0.000 2.442 77 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 77 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 77 G C 1.397 176.238 174.900 -0.099 0.000 1.141 77 G CA 0.674 45.729 45.100 -0.075 0.000 0.763 77 G HN 0.210 nan 8.290 nan 0.000 0.554 78 I N 0.268 120.745 120.570 -0.155 0.000 2.202 78 I HA -0.103 4.067 4.170 -0.001 0.000 0.242 78 I C 2.568 178.577 176.117 -0.181 0.000 1.091 78 I CA 0.766 61.942 61.300 -0.206 0.000 1.368 78 I CB -0.107 37.637 38.000 -0.426 0.000 1.058 78 I HN 0.120 nan 8.210 nan 0.000 0.410 79 L N 0.018 121.127 121.223 -0.191 0.000 2.362 79 L HA -0.111 4.228 4.340 -0.001 0.000 0.219 79 L C 2.377 179.212 176.870 -0.058 0.000 1.134 79 L CA 0.897 55.667 54.840 -0.116 0.000 0.807 79 L CB -0.471 41.532 42.059 -0.094 0.000 0.927 79 L HN 0.211 nan 8.230 nan 0.000 0.447 80 R N -0.673 119.792 120.500 -0.059 0.000 2.254 80 R HA 0.056 4.395 4.340 -0.001 0.000 0.195 80 R C 0.694 176.977 176.300 -0.029 0.000 0.957 80 R CA -0.112 55.966 56.100 -0.036 0.000 1.024 80 R CB -0.074 30.206 30.300 -0.034 0.000 0.952 80 R HN 0.207 nan 8.270 nan 0.000 0.484 81 N N 1.157 119.836 118.700 -0.036 0.000 2.430 81 N HA 0.071 4.810 4.740 -0.001 0.000 0.265 81 N C 0.464 175.968 175.510 -0.009 0.000 1.100 81 N CA 0.099 53.135 53.050 -0.023 0.000 0.961 81 N CB 1.680 40.151 38.487 -0.027 0.000 1.075 81 N HN 0.046 nan 8.380 nan 0.000 0.478 82 A N 4.313 127.132 122.820 -0.003 0.000 2.015 82 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 82 A C 1.961 179.552 177.584 0.011 0.000 1.163 82 A CA 1.280 53.320 52.037 0.005 0.000 0.646 82 A CB -0.048 18.954 19.000 0.004 0.000 0.806 82 A HN 0.666 nan 8.150 nan 0.000 0.448 83 K N -0.454 119.952 120.400 0.010 0.000 2.167 83 K HA 0.216 4.535 4.320 -0.001 0.000 0.203 83 K C 1.712 178.328 176.600 0.027 0.000 1.052 83 K CA 0.629 56.926 56.287 0.016 0.000 0.956 83 K CB -0.188 32.320 32.500 0.014 0.000 0.735 83 K HN 0.491 nan 8.250 nan 0.000 0.451 84 L N 0.071 121.308 121.223 0.023 0.000 2.084 84 L HA -0.053 4.286 4.340 -0.001 0.000 0.202 84 L C 2.341 179.256 176.870 0.076 0.000 1.074 84 L CA 0.991 55.855 54.840 0.039 0.000 0.757 84 L CB -0.509 41.551 42.059 0.001 0.000 0.918 84 L HN 0.152 nan 8.230 nan 0.000 0.444 85 K N 0.491 120.921 120.400 0.051 0.000 2.052 85 K HA -0.223 4.096 4.320 -0.001 0.000 0.215 85 K C -0.471 176.208 176.600 0.131 0.000 1.053 85 K CA 2.380 58.716 56.287 0.081 0.000 0.934 85 K CB -0.958 31.565 32.500 0.038 0.000 0.717 85 K HN 0.211 nan 8.250 nan 0.000 0.450 86 P HA -0.097 nan 4.420 nan 0.000 0.218 86 P C 1.465 178.818 177.300 0.088 0.000 1.149 86 P CA 1.030 64.175 63.100 0.076 0.000 0.817 86 P CB 0.004 31.731 31.700 0.045 0.000 0.785 87 V N -1.050 118.926 119.914 0.102 0.000 2.283 87 V HA -0.235 3.885 4.120 -0.001 0.000 0.243 87 V C 2.533 178.710 176.094 0.139 0.000 1.039 87 V CA 1.555 63.916 62.300 0.101 0.000 1.016 87 V CB -1.640 30.237 31.823 0.090 0.000 0.650 87 V HN -0.041 nan 8.190 nan 0.000 0.449 88 Y N 1.746 122.077 120.300 0.051 0.000 2.151 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.284 88 Y C 2.245 178.177 175.900 0.054 0.000 1.166 88 Y CA 2.125 60.261 58.100 0.059 0.000 1.163 88 Y CB -0.330 38.154 38.460 0.040 0.000 0.974 88 Y HN 0.313 nan 8.280 nan 0.000 0.511 89 D N -1.031 119.458 120.400 0.149 0.000 2.312 89 D HA -0.099 4.540 4.640 -0.001 0.000 0.211 89 D C 2.210 178.506 176.300 -0.007 0.000 0.964 89 D CA 1.240 55.269 54.000 0.049 0.000 0.877 89 D CB -0.281 40.578 40.800 0.100 0.000 0.924 89 D HN 0.505 nan 8.370 nan 0.000 0.515 90 S N -0.629 115.079 115.700 0.014 0.000 2.527 90 S HA 0.044 4.513 4.470 -0.001 0.000 0.222 90 S C 1.014 175.632 174.600 0.031 0.000 0.985 90 S CA -0.092 58.122 58.200 0.024 0.000 0.921 90 S CB -0.037 63.188 63.200 0.041 0.000 0.772 90 S HN 0.083 nan 8.310 nan 0.000 0.529 91 L N 2.374 123.582 121.223 -0.024 0.000 2.416 91 L HA 0.449 4.788 4.340 -0.001 0.000 0.262 91 L C 0.336 177.158 176.870 -0.080 0.000 1.093 91 L CA -1.005 53.833 54.840 -0.004 0.000 0.801 91 L CB 0.501 42.526 42.059 -0.056 0.000 1.191 91 L HN 0.267 nan 8.230 nan 0.000 0.459 92 D N 0.161 120.523 120.400 -0.063 0.000 2.411 92 D HA 0.309 4.948 4.640 -0.001 0.000 0.251 92 D C 0.866 177.077 176.300 -0.149 0.000 1.201 92 D CA -0.082 53.861 54.000 -0.094 0.000 0.996 92 D CB 0.959 41.704 40.800 -0.091 0.000 1.101 92 D HN 0.533 nan 8.370 nan 0.000 0.504 93 A N 0.188 122.935 122.820 -0.120 0.000 1.902 93 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 93 A C 2.179 179.670 177.584 -0.156 0.000 1.181 93 A CA 1.561 53.533 52.037 -0.108 0.000 0.623 93 A CB -1.099 17.879 19.000 -0.036 0.000 0.818 93 A HN 0.434 nan 8.150 nan 0.000 0.443 94 V N 0.025 119.791 119.914 -0.246 0.000 2.307 94 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 94 V C 2.568 178.362 176.094 -0.499 0.000 1.045 94 V CA 2.152 64.168 62.300 -0.473 0.000 1.024 94 V CB -0.839 30.575 31.823 -0.682 0.000 0.651 94 V HN 0.518 nan 8.190 nan 0.000 0.449 95 R N -0.280 119.982 120.500 -0.397 0.000 2.152 95 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 95 R C 2.466 178.625 176.300 -0.235 0.000 1.117 95 R CA 1.079 56.977 56.100 -0.336 0.000 0.981 95 R CB -0.313 29.869 30.300 -0.197 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.451 96 R N -0.311 120.058 120.500 -0.217 0.000 2.115 96 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 96 R C 2.238 178.513 176.300 -0.041 0.000 1.111 96 R CA 1.124 57.121 56.100 -0.171 0.000 0.976 96 R CB -0.206 29.909 30.300 -0.308 0.000 0.870 96 R HN 0.236 nan 8.270 nan 0.000 0.445 97 C N -0.237 118.986 119.300 -0.129 0.000 2.440 97 C HA 0.013 4.472 4.460 -0.001 0.000 0.278 97 C C 2.837 177.722 174.990 -0.174 0.000 1.295 97 C CA 0.636 59.603 59.018 -0.085 0.000 1.738 97 C CB -0.756 26.987 27.740 0.006 0.000 1.987 97 C HN 0.577 nan 8.230 nan 0.000 0.492 98 A N 0.642 123.229 122.820 -0.387 0.000 1.933 98 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 98 A C 2.348 179.699 177.584 -0.389 0.000 1.175 98 A CA 2.049 53.720 52.037 -0.610 0.000 0.628 98 A CB -0.778 17.364 19.000 -1.431 0.000 0.814 98 A HN 0.564 nan 8.150 nan 0.000 0.444 99 A N 0.006 122.770 122.820 -0.093 0.000 1.898 99 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 99 A C 2.101 179.758 177.584 0.123 0.000 1.181 99 A CA 1.467 53.647 52.037 0.237 0.000 0.620 99 A CB -0.604 18.635 19.000 0.399 0.000 0.819 99 A HN 0.493 nan 8.150 nan 0.000 0.442 100 I N 0.053 120.681 120.570 0.096 0.000 2.163 100 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 100 I C 2.533 178.690 176.117 0.067 0.000 1.085 100 I CA 1.461 62.795 61.300 0.057 0.000 1.347 100 I CB -0.496 37.518 38.000 0.023 0.000 1.044 100 I HN 0.415 nan 8.210 nan 0.000 0.408 101 N N 0.948 119.661 118.700 0.023 0.000 2.036 101 N HA -0.285 4.454 4.740 -0.001 0.000 0.195 101 N C 1.918 177.504 175.510 0.126 0.000 1.037 101 N CA 1.879 54.964 53.050 0.058 0.000 0.855 101 N CB -0.188 38.321 38.487 0.037 0.000 1.033 101 N HN 0.441 nan 8.380 nan 0.000 0.423 102 Q N 0.073 119.903 119.800 0.050 0.000 2.084 102 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 102 Q C 2.066 178.019 176.000 -0.078 0.000 0.978 102 Q CA 1.387 57.137 55.803 -0.088 0.000 0.844 102 Q CB 0.148 28.747 28.738 -0.232 0.000 0.898 102 Q HN 0.192 nan 8.270 nan 0.000 0.426 103 V N 0.414 120.320 119.914 -0.012 0.000 2.427 103 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 103 V C 1.905 178.038 176.094 0.065 0.000 1.051 103 V CA 1.715 64.010 62.300 -0.009 0.000 1.048 103 V CB -0.634 31.183 31.823 -0.011 0.000 0.666 103 V HN 0.432 nan 8.190 nan 0.000 0.456 104 F N 0.444 120.385 119.950 -0.016 0.000 2.171 104 F HA -0.240 4.286 4.527 -0.002 0.000 0.300 104 F C 2.528 178.353 175.800 0.041 0.000 1.090 104 F CA 2.227 60.242 58.000 0.025 0.000 1.293 104 F CB 0.022 39.059 39.000 0.061 0.000 1.013 104 F HN 0.130 nan 8.300 nan 0.000 0.486 105 Q N 0.034 120.024 119.800 0.317 0.000 2.096 105 Q HA -0.147 4.192 4.340 -0.001 0.000 0.197 105 Q C 2.052 178.108 176.000 0.093 0.000 0.964 105 Q CA 1.665 57.611 55.803 0.238 0.000 0.838 105 Q CB -0.010 28.893 28.738 0.274 0.000 0.906 105 Q HN 0.628 nan 8.270 nan 0.000 0.444 106 M N -2.337 117.268 119.600 0.009 0.000 2.308 106 M HA 0.359 4.838 4.480 -0.001 0.000 0.269 106 M C 0.452 176.729 176.300 -0.038 0.000 1.040 106 M CA 0.713 56.001 55.300 -0.020 0.000 1.024 106 M CB 1.278 33.833 32.600 -0.074 0.000 1.465 106 M HN 0.096 nan 8.290 nan 0.000 0.517 107 G N 2.696 111.462 108.800 -0.057 0.000 2.758 107 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.686 107 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.686 107 G C 0.032 174.897 174.900 -0.059 0.000 1.389 107 G CA 0.123 45.185 45.100 -0.064 0.000 0.845 107 G HN 0.730 nan 8.290 nan 0.000 0.572 108 E N -0.694 119.474 120.200 -0.053 0.000 2.265 108 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 108 E C 2.257 178.841 176.600 -0.026 0.000 0.996 108 E CA 2.354 58.727 56.400 -0.045 0.000 0.832 108 E CB -0.279 29.392 29.700 -0.047 0.000 0.756 108 E HN 0.997 nan 8.360 nan 0.000 0.491 109 T N -1.942 112.599 114.554 -0.021 0.000 2.770 109 T HA 0.034 4.383 4.350 -0.001 0.000 0.258 109 T C 2.121 176.835 174.700 0.023 0.000 1.039 109 T CA 1.169 63.269 62.100 -0.001 0.000 1.143 109 T CB -0.948 67.916 68.868 -0.007 0.000 0.866 109 T HN 0.215 nan 8.240 nan 0.000 0.428 110 G N 1.300 110.110 108.800 0.015 0.000 2.476 110 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.218 110 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.218 110 G C 1.643 176.597 174.900 0.089 0.000 1.164 110 G CA 1.339 46.470 45.100 0.051 0.000 0.768 110 G HN 0.547 nan 8.290 nan 0.000 0.560 111 V N 1.139 121.034 119.914 -0.033 0.000 3.141 111 V HA 0.124 4.243 4.120 -0.001 0.000 0.265 111 V C 2.981 179.113 176.094 0.064 0.000 1.126 111 V CA 1.312 63.555 62.300 -0.094 0.000 1.141 111 V CB -0.374 31.336 31.823 -0.189 0.000 0.743 111 V HN 0.465 nan 8.190 nan 0.000 0.492 112 A N 0.894 123.758 122.820 0.073 0.000 2.119 112 A HA 0.149 4.468 4.320 -0.001 0.000 0.216 112 A C 2.186 179.829 177.584 0.099 0.000 1.152 112 A CA 1.155 53.233 52.037 0.069 0.000 0.708 112 A CB -0.535 18.482 19.000 0.029 0.000 0.805 112 A HN 0.527 nan 8.150 nan 0.000 0.460 113 G N -2.188 106.700 108.800 0.147 0.000 2.920 113 G HA2 0.161 4.120 3.960 -0.001 0.000 0.208 113 G HA3 0.161 4.120 3.960 -0.001 0.000 0.208 113 G C 0.467 175.382 174.900 0.025 0.000 1.159 113 G CA 0.041 45.188 45.100 0.079 0.000 0.784 113 G HN 0.391 nan 8.290 nan 0.000 0.535 114 F N 1.146 121.074 119.950 -0.036 0.000 2.701 114 F HA 0.201 4.726 4.527 -0.003 0.000 0.295 114 F C 2.218 177.992 175.800 -0.044 0.000 1.165 114 F CA -0.114 57.859 58.000 -0.045 0.000 1.399 114 F CB 0.045 38.997 39.000 -0.080 0.000 0.996 114 F HN -0.030 nan 8.300 nan 0.000 0.513 115 T N -0.120 114.477 114.554 0.072 0.000 2.653 115 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 115 T C 2.007 176.715 174.700 0.014 0.000 1.035 115 T CA 1.891 64.011 62.100 0.034 0.000 1.154 115 T CB -0.145 68.726 68.868 0.004 0.000 0.862 115 T HN 0.313 nan 8.240 nan 0.000 0.441 116 N N 0.981 119.676 118.700 -0.008 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 116 N C 2.167 177.673 175.510 -0.006 0.000 1.024 116 N CA 1.112 54.152 53.050 -0.018 0.000 0.852 116 N CB -0.494 37.971 38.487 -0.036 0.000 1.003 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.352 117.066 115.700 0.023 0.000 2.383 117 S HA 0.056 4.525 4.470 -0.001 0.000 0.227 117 S C 2.170 176.763 174.600 -0.011 0.000 1.026 117 S CA 0.450 58.668 58.200 0.029 0.000 0.981 117 S CB -0.193 63.085 63.200 0.129 0.000 0.818 117 S HN 0.236 nan 8.310 nan 0.000 0.472 118 L N 1.171 122.402 121.223 0.012 0.000 2.083 118 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 118 L C 2.693 179.552 176.870 -0.018 0.000 1.083 118 L CA 1.011 55.847 54.840 -0.006 0.000 0.752 118 L CB -0.400 41.672 42.059 0.021 0.000 0.899 118 L HN 0.206 nan 8.230 nan 0.000 0.433 119 R N -0.299 120.190 120.500 -0.018 0.000 2.092 119 R HA -0.081 4.258 4.340 -0.001 0.000 0.231 119 R C 2.088 178.352 176.300 -0.060 0.000 1.119 119 R CA 1.287 57.367 56.100 -0.033 0.000 0.970 119 R CB -0.580 29.703 30.300 -0.029 0.000 0.864 119 R HN 0.432 nan 8.270 nan 0.000 0.440 120 M N 0.418 119.981 119.600 -0.063 0.000 2.175 120 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 120 M C 2.273 178.486 176.300 -0.145 0.000 1.063 120 M CA 1.375 56.617 55.300 -0.098 0.000 1.119 120 M CB -0.275 32.283 32.600 -0.070 0.000 1.377 120 M HN 0.013 nan 8.290 nan 0.000 0.415 121 L N -0.300 120.872 121.223 -0.086 0.000 2.056 121 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 121 L C 2.634 179.452 176.870 -0.088 0.000 1.078 121 L CA 1.353 56.176 54.840 -0.027 0.000 0.749 121 L CB -0.656 41.423 42.059 0.033 0.000 0.901 121 L HN 0.393 nan 8.230 nan 0.000 0.433 122 Q N -0.006 119.756 119.800 -0.063 0.000 2.124 122 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 122 Q C 2.017 177.938 176.000 -0.131 0.000 0.977 122 Q CA 1.469 57.239 55.803 -0.056 0.000 0.850 122 Q CB 0.093 28.813 28.738 -0.030 0.000 0.901 122 Q HN 0.522 nan 8.270 nan 0.000 0.429 123 Q N -0.176 119.515 119.800 -0.181 0.000 2.444 123 Q HA -0.005 4.334 4.340 -0.001 0.000 0.206 123 Q C -0.461 175.313 176.000 -0.375 0.000 0.948 123 Q CA 0.331 56.006 55.803 -0.213 0.000 0.946 123 Q CB 0.423 29.051 28.738 -0.183 0.000 1.027 123 Q HN 0.263 nan 8.270 nan 0.000 0.513 124 K N 0.155 120.174 120.400 -0.636 0.000 3.129 124 K HA -0.189 4.131 4.320 -0.001 0.000 0.273 124 K C -0.616 175.196 176.600 -1.314 0.000 1.123 124 K CA 0.523 55.971 56.287 -1.398 0.000 0.800 124 K CB -1.491 30.404 32.500 -1.007 0.000 1.238 124 K HN 0.239 nan 8.250 nan 0.000 0.492 125 R N 0.534 120.577 120.500 -0.763 0.000 3.235 125 R HA 0.093 4.432 4.340 -0.001 0.000 0.232 125 R C 0.750 176.912 176.300 -0.231 0.000 1.475 125 R CA -0.283 55.568 56.100 -0.415 0.000 1.405 125 R CB -0.229 29.934 30.300 -0.228 0.000 1.266 125 R HN 0.292 nan 8.270 nan 0.000 0.650 126 W N 0.743 122.045 121.300 0.004 0.000 2.333 126 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 126 W C 1.251 177.783 176.519 0.021 0.000 1.215 126 W CA 0.470 57.826 57.345 0.018 0.000 1.278 126 W CB -0.073 29.404 29.460 0.030 0.000 1.154 126 W HN 0.365 nan 8.180 nan 0.000 0.486 127 D N 0.119 120.647 120.400 0.214 0.000 2.117 127 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 127 D C 1.830 178.179 176.300 0.083 0.000 0.982 127 D CA 1.398 55.478 54.000 0.133 0.000 0.828 127 D CB -0.543 40.315 40.800 0.097 0.000 0.967 127 D HN 0.266 nan 8.370 nan 0.000 0.464 128 E N 0.497 120.726 120.200 0.047 0.000 2.051 128 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 128 E C 2.106 178.722 176.600 0.028 0.000 0.991 128 E CA 1.048 57.458 56.400 0.017 0.000 0.799 128 E CB -0.094 29.595 29.700 -0.019 0.000 0.748 128 E HN 0.207 nan 8.360 nan 0.000 0.449 129 A N 1.441 124.288 122.820 0.045 0.000 1.940 129 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 129 A C 2.377 180.009 177.584 0.080 0.000 1.176 129 A CA 1.779 53.844 52.037 0.048 0.000 0.631 129 A CB -0.638 18.395 19.000 0.054 0.000 0.814 129 A HN 0.306 nan 8.150 nan 0.000 0.446 130 A N -0.718 122.173 122.820 0.118 0.000 1.902 130 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 130 A C 2.239 179.863 177.584 0.067 0.000 1.181 130 A CA 1.744 53.859 52.037 0.131 0.000 0.623 130 A CB -0.875 18.210 19.000 0.143 0.000 0.818 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 V N 1.078 121.013 119.914 0.034 0.000 2.358 131 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 131 V C 2.511 178.591 176.094 -0.023 0.000 1.047 131 V CA 2.103 64.393 62.300 -0.016 0.000 1.035 131 V CB -0.890 30.925 31.823 -0.013 0.000 0.658 131 V HN 0.741 nan 8.190 nan 0.000 0.452 132 N N 0.250 118.954 118.700 0.007 0.000 2.120 132 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 132 N C 1.875 177.419 175.510 0.056 0.000 1.024 132 N CA 1.521 54.576 53.050 0.007 0.000 0.852 132 N CB -0.105 38.387 38.487 0.009 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.748 122.057 121.223 0.143 0.000 2.191 133 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 133 L C 2.469 179.528 176.870 0.315 0.000 1.103 133 L CA 1.050 56.106 54.840 0.359 0.000 0.769 133 L CB -0.307 42.025 42.059 0.455 0.000 0.908 133 L HN 0.182 nan 8.230 nan 0.000 0.438 134 A N -0.461 122.361 122.820 0.003 0.000 2.119 134 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 134 A C 1.310 178.717 177.584 -0.295 0.000 1.153 134 A CA 0.630 52.415 52.037 -0.420 0.000 0.692 134 A CB -0.221 18.285 19.000 -0.824 0.000 0.799 134 A HN 0.268 nan 8.150 nan 0.000 0.458 135 K N 1.882 122.220 120.400 -0.102 0.000 2.480 135 K HA 0.232 4.551 4.320 -0.001 0.000 0.241 135 K C -0.585 176.018 176.600 0.005 0.000 1.261 135 K CA 0.285 56.540 56.287 -0.054 0.000 1.193 135 K CB -0.300 32.164 32.500 -0.060 0.000 1.598 135 K HN 0.515 nan 8.250 nan 0.000 0.278 136 S N -1.215 114.551 115.700 0.109 0.000 2.588 136 S HA 0.265 4.734 4.470 -0.001 0.000 0.269 136 S C 0.525 175.276 174.600 0.251 0.000 1.157 136 S CA -1.188 57.103 58.200 0.152 0.000 0.824 136 S CB 1.906 65.289 63.200 0.305 0.000 1.126 136 S HN 0.464 nan 8.310 nan 0.000 0.464 137 R N -0.270 120.364 120.500 0.223 0.000 2.081 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.880 178.374 176.300 0.323 0.000 1.131 137 R CA 2.006 58.238 56.100 0.220 0.000 0.960 137 R CB -0.507 29.897 30.300 0.174 0.000 0.856 137 R HN 0.783 nan 8.270 nan 0.000 0.436 138 W N 0.726 122.169 121.300 0.238 0.000 2.317 138 W HA -0.310 4.349 4.660 -0.000 0.000 0.318 138 W C 1.894 178.562 176.519 0.249 0.000 1.227 138 W CA 1.946 59.445 57.345 0.256 0.000 1.269 138 W CB -0.962 28.721 29.460 0.371 0.000 1.155 138 W HN 0.212 nan 8.180 nan 0.000 0.484 139 Y N 1.636 122.000 120.300 0.106 0.000 2.242 139 Y HA -0.186 4.363 4.550 -0.001 0.000 0.291 139 Y C 2.090 177.913 175.900 -0.128 0.000 1.137 139 Y CA 2.624 60.565 58.100 -0.266 0.000 1.181 139 Y CB -0.912 37.493 38.460 -0.091 0.000 0.989 139 Y HN 0.017 nan 8.280 nan 0.000 0.527 140 N N -0.489 118.302 118.700 0.152 0.000 2.244 140 N HA -0.168 4.571 4.740 -0.001 0.000 0.183 140 N C 1.628 177.114 175.510 -0.040 0.000 1.016 140 N CA 1.360 54.434 53.050 0.039 0.000 0.866 140 N CB -0.093 38.463 38.487 0.115 0.000 0.980 140 N HN 0.352 nan 8.380 nan 0.000 0.430 141 Q N -0.454 119.349 119.800 0.005 0.000 2.163 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.198 141 Q C 0.461 176.425 176.000 -0.061 0.000 0.954 141 Q CA 1.106 56.907 55.803 -0.003 0.000 0.851 141 Q CB -0.008 28.767 28.738 0.063 0.000 0.928 141 Q HN 0.458 nan 8.270 nan 0.000 0.459 142 T N -1.973 112.506 114.554 -0.125 0.000 3.504 142 T HA 0.276 4.625 4.350 -0.001 0.000 0.286 142 T C -2.278 172.216 174.700 -0.344 0.000 1.530 142 T CA -1.524 60.474 62.100 -0.169 0.000 1.652 142 T CB 1.373 70.200 68.868 -0.067 0.000 0.895 142 T HN -0.108 nan 8.240 nan 0.000 0.674 143 P HA -0.117 nan 4.420 nan 0.000 0.215 143 P C 1.211 178.252 177.300 -0.432 0.000 1.153 143 P CA 1.172 63.896 63.100 -0.627 0.000 0.853 143 P CB 0.216 31.555 31.700 -0.602 0.000 0.788 144 N N -0.399 118.138 118.700 -0.271 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 2.030 177.436 175.510 -0.174 0.000 1.023 144 N CA 0.874 53.807 53.050 -0.194 0.000 0.852 144 N CB -0.735 37.671 38.487 -0.135 0.000 0.998 144 N HN 0.162 nan 8.380 nan 0.000 0.424 145 R N 0.727 121.136 120.500 -0.152 0.000 2.062 145 R HA 0.021 4.360 4.340 -0.001 0.000 0.231 145 R C 1.992 178.231 176.300 -0.103 0.000 1.136 145 R CA 1.295 57.352 56.100 -0.071 0.000 0.948 145 R CB -0.284 30.031 30.300 0.024 0.000 0.845 145 R HN 0.167 nan 8.270 nan 0.000 0.430 146 A N 1.428 124.045 122.820 -0.338 0.000 1.948 146 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 146 A C 2.006 179.436 177.584 -0.256 0.000 1.177 146 A CA 1.751 53.386 52.037 -0.670 0.000 0.636 146 A CB -0.365 17.783 19.000 -1.420 0.000 0.815 146 A HN 0.350 nan 8.150 nan 0.000 0.449 147 K N -0.683 119.614 120.400 -0.171 0.000 2.063 147 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 147 K C 2.313 178.912 176.600 -0.002 0.000 1.048 147 K CA 1.506 57.780 56.287 -0.022 0.000 0.928 147 K CB -0.199 32.273 32.500 -0.048 0.000 0.713 147 K HN 0.436 nan 8.250 nan 0.000 0.442 148 R N 0.405 120.868 120.500 -0.061 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.331 178.692 176.300 0.102 0.000 1.131 148 R CA 1.305 57.344 56.100 -0.102 0.000 0.960 148 R CB -0.481 29.590 30.300 -0.380 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.535 121.567 119.914 0.196 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.310 178.556 176.094 0.253 0.000 1.047 149 V CA 1.589 64.040 62.300 0.252 0.000 1.035 149 V CB -0.392 31.698 31.823 0.445 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N 0.103 120.895 120.570 0.369 0.000 2.163 150 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 150 I C 2.526 178.798 176.117 0.258 0.000 1.085 150 I CA 1.958 63.504 61.300 0.410 0.000 1.347 150 I CB -0.694 37.495 38.000 0.315 0.000 1.044 150 I HN 0.303 nan 8.210 nan 0.000 0.408 151 T N -0.044 114.597 114.554 0.146 0.000 2.867 151 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 151 T C 1.883 176.596 174.700 0.023 0.000 1.057 151 T CA 1.825 63.972 62.100 0.078 0.000 1.136 151 T CB -0.259 68.633 68.868 0.040 0.000 0.874 151 T HN 0.389 nan 8.240 nan 0.000 0.466 152 T N 1.462 116.020 114.554 0.007 0.000 2.708 152 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 152 T C 1.579 176.151 174.700 -0.213 0.000 1.037 152 T CA 1.111 63.116 62.100 -0.157 0.000 1.146 152 T CB -0.537 68.218 68.868 -0.189 0.000 0.865 152 T HN 0.386 nan 8.240 nan 0.000 0.435 153 F N 0.933 120.838 119.950 -0.075 0.000 2.234 153 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 153 F C 2.750 178.427 175.800 -0.206 0.000 1.087 153 F CA 0.719 58.643 58.000 -0.127 0.000 1.340 153 F CB -0.099 38.929 39.000 0.047 0.000 1.031 153 F HN -0.042 nan 8.300 nan 0.000 0.500 154 R N 0.232 120.808 120.500 0.127 0.000 2.092 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 154 R C 2.003 178.230 176.300 -0.121 0.000 1.119 154 R CA 1.957 58.102 56.100 0.075 0.000 0.970 154 R CB -0.338 30.029 30.300 0.112 0.000 0.864 154 R HN 0.346 nan 8.270 nan 0.000 0.440 155 T N -4.583 109.869 114.554 -0.170 0.000 3.014 155 T HA 0.204 4.553 4.350 -0.001 0.000 0.250 155 T C 1.265 175.767 174.700 -0.331 0.000 1.060 155 T CA 0.437 62.411 62.100 -0.210 0.000 1.040 155 T CB 0.735 69.530 68.868 -0.121 0.000 0.971 155 T HN 0.352 nan 8.240 nan 0.000 0.497 156 G N 1.984 110.528 108.800 -0.426 0.000 2.203 156 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.263 156 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.263 156 G C 0.244 174.906 174.900 -0.396 0.000 1.012 156 G CA 0.875 45.703 45.100 -0.453 0.000 0.749 156 G HN 1.247 nan 8.290 nan 0.000 0.512 157 T N -4.922 109.417 114.554 -0.357 0.000 2.888 157 T HA 0.574 4.924 4.350 -0.001 0.000 0.288 157 T C 0.311 174.788 174.700 -0.373 0.000 1.063 157 T CA -0.554 61.358 62.100 -0.313 0.000 1.010 157 T CB 1.304 70.105 68.868 -0.112 0.000 1.214 157 T HN 0.273 nan 8.240 nan 0.000 0.533 158 W N 0.498 121.797 121.300 -0.002 0.000 3.400 158 W HA 0.244 4.903 4.660 -0.001 0.000 0.347 158 W C 0.869 177.448 176.519 0.100 0.000 1.218 158 W CA -0.551 56.826 57.345 0.054 0.000 1.837 158 W CB 0.053 29.530 29.460 0.029 0.000 1.067 158 W HN 0.734 nan 8.180 nan 0.000 0.701 159 D N 0.679 121.202 120.400 0.206 0.000 2.190 159 D HA -0.216 4.423 4.640 -0.001 0.000 0.200 159 D C 2.148 178.524 176.300 0.126 0.000 0.992 159 D CA 1.613 55.700 54.000 0.145 0.000 0.854 159 D CB -0.470 40.370 40.800 0.067 0.000 0.936 159 D HN 0.248 nan 8.370 nan 0.000 0.462 160 A N -0.487 122.409 122.820 0.127 0.000 2.167 160 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 160 A C 1.295 178.786 177.584 -0.155 0.000 1.151 160 A CA 0.526 52.543 52.037 -0.032 0.000 0.735 160 A CB -0.452 18.491 19.000 -0.095 0.000 0.802 160 A HN 0.229 nan 8.150 nan 0.000 0.467 161 Y N -0.099 120.281 120.300 0.134 0.000 2.458 161 Y HA 0.179 4.728 4.550 -0.002 0.000 0.256 161 Y C 0.768 176.706 175.900 0.063 0.000 1.159 161 Y CA 0.476 58.642 58.100 0.110 0.000 1.261 161 Y CB 0.135 38.699 38.460 0.172 0.000 1.119 161 Y HN 0.502 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.168 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.099 0.000 0.838 162 K CB 0.000 32.528 32.500 0.046 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543