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 1c6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG 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 0.000 175.729 176.300 -0.952 0.000 1.140 1 M CA 0.000 54.747 55.300 -0.922 0.000 0.988 1 M CB 0.000 31.640 32.600 -1.600 0.000 1.302 2 N N 2.409 120.653 118.700 -0.759 0.000 3.039 2 N HA 0.521 5.260 4.740 -0.001 0.000 0.257 2 N C -0.026 175.317 175.510 -0.278 0.000 1.497 2 N CA -0.788 52.041 53.050 -0.369 0.000 0.861 2 N CB 0.327 38.770 38.487 -0.074 0.000 1.479 2 N HN 0.558 nan 8.380 nan 0.000 0.547 3 I N -0.380 120.153 120.570 -0.062 0.000 2.194 3 I HA -0.052 4.117 4.170 -0.001 0.000 0.246 3 I C 1.086 177.070 176.117 -0.222 0.000 1.093 3 I CA 1.502 62.719 61.300 -0.137 0.000 1.355 3 I CB -0.516 37.360 38.000 -0.207 0.000 1.046 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.873 120.769 119.950 -0.090 0.000 2.113 4 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 4 F C 2.524 178.379 175.800 0.092 0.000 1.103 4 F CA 1.714 59.725 58.000 0.019 0.000 1.248 4 F CB -0.728 38.258 39.000 -0.022 0.000 0.999 4 F HN 0.095 nan 8.300 nan 0.000 0.475 5 E N -0.120 120.147 120.200 0.111 0.000 2.110 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 5 E C 2.209 178.753 176.600 -0.094 0.000 0.988 5 E CA 1.297 57.687 56.400 -0.016 0.000 0.804 5 E CB -0.260 29.348 29.700 -0.155 0.000 0.745 5 E HN 0.420 nan 8.360 nan 0.000 0.458 6 M N 0.545 120.015 119.600 -0.218 0.000 2.099 6 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 6 M C 2.050 178.263 176.300 -0.145 0.000 1.067 6 M CA 1.477 56.568 55.300 -0.348 0.000 1.124 6 M CB 0.045 32.385 32.600 -0.433 0.000 1.353 6 M HN 0.123 nan 8.290 nan 0.000 0.410 7 L N -0.175 120.994 121.223 -0.090 0.000 2.217 7 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 7 L C 2.573 179.376 176.870 -0.111 0.000 1.107 7 L CA 0.778 55.554 54.840 -0.107 0.000 0.783 7 L CB -0.500 41.437 42.059 -0.204 0.000 0.919 7 L HN 0.331 nan 8.230 nan 0.000 0.442 8 R N 0.797 121.263 120.500 -0.057 0.000 2.120 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 8 R C 1.953 178.213 176.300 -0.067 0.000 1.123 8 R CA 1.594 57.608 56.100 -0.143 0.000 0.975 8 R CB -0.412 29.856 30.300 -0.053 0.000 0.866 8 R HN 0.292 nan 8.270 nan 0.000 0.446 9 I N 0.194 120.766 120.570 0.003 0.000 2.333 9 I HA -0.171 3.998 4.170 -0.001 0.000 0.246 9 I C 1.256 177.416 176.117 0.072 0.000 1.106 9 I CA 1.212 62.546 61.300 0.057 0.000 1.411 9 I CB -0.211 37.886 38.000 0.161 0.000 1.082 9 I HN 0.165 nan 8.210 nan 0.000 0.420 10 D N 0.469 120.929 120.400 0.100 0.000 2.224 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.205 10 D C 2.003 178.339 176.300 0.060 0.000 0.965 10 D CA 1.036 55.099 54.000 0.105 0.000 0.852 10 D CB 0.050 40.940 40.800 0.150 0.000 0.947 10 D HN 0.303 nan 8.370 nan 0.000 0.494 11 E N -0.218 119.989 120.200 0.012 0.000 2.389 11 E HA 0.225 4.574 4.350 -0.001 0.000 0.199 11 E C 1.362 177.959 176.600 -0.005 0.000 0.978 11 E CA 0.478 56.900 56.400 0.038 0.000 0.912 11 E CB 0.801 30.517 29.700 0.027 0.000 0.907 11 E HN 0.173 nan 8.360 nan 0.000 0.494 12 G N 1.651 110.416 108.800 -0.059 0.000 2.698 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.233 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.233 12 G C -0.895 173.943 174.900 -0.103 0.000 1.352 12 G CA -0.071 44.978 45.100 -0.085 0.000 0.879 12 G HN 0.193 nan 8.290 nan 0.000 0.567 13 L N -0.243 120.919 121.223 -0.102 0.000 2.476 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.269 13 L C -0.244 176.582 176.870 -0.074 0.000 0.965 13 L CA -0.654 54.144 54.840 -0.070 0.000 0.845 13 L CB 1.787 43.808 42.059 -0.064 0.000 1.259 13 L HN 0.812 nan 8.230 nan 0.000 0.403 14 R N 5.128 125.611 120.500 -0.028 0.000 2.532 14 R HA 0.504 4.843 4.340 -0.001 0.000 0.297 14 R C 0.199 176.566 176.300 0.113 0.000 0.984 14 R CA -0.684 55.401 56.100 -0.025 0.000 0.884 14 R CB 1.945 32.122 30.300 -0.204 0.000 1.182 14 R HN 0.722 nan 8.270 nan 0.000 0.442 15 L N 1.373 122.642 121.223 0.076 0.000 2.558 15 L HA 0.168 4.508 4.340 -0.001 0.000 0.225 15 L C 0.351 177.280 176.870 0.099 0.000 1.128 15 L CA 0.860 55.749 54.840 0.081 0.000 0.868 15 L CB -0.050 42.036 42.059 0.045 0.000 1.006 15 L HN 0.354 nan 8.230 nan 0.000 0.454 16 K N 0.099 120.578 120.400 0.132 0.000 2.267 16 K HA 0.480 4.799 4.320 -0.001 0.000 0.246 16 K C -0.275 176.449 176.600 0.208 0.000 0.954 16 K CA -0.763 55.601 56.287 0.129 0.000 0.824 16 K CB 2.388 34.953 32.500 0.107 0.000 1.167 16 K HN -0.138 nan 8.250 nan 0.000 0.431 17 I N 3.978 124.629 120.570 0.134 0.000 2.845 17 I HA -0.098 4.071 4.170 -0.001 0.000 0.296 17 I C -0.227 176.024 176.117 0.223 0.000 1.216 17 I CA 0.615 61.983 61.300 0.114 0.000 1.438 17 I CB -0.182 37.825 38.000 0.011 0.000 1.342 17 I HN 0.567 nan 8.210 nan 0.000 0.577 18 Y N 4.301 124.708 120.300 0.177 0.000 2.677 18 Y HA 0.634 5.184 4.550 -0.001 0.000 0.334 18 Y C -1.248 174.762 175.900 0.184 0.000 1.154 18 Y CA -1.592 56.605 58.100 0.162 0.000 1.070 18 Y CB 0.943 39.459 38.460 0.095 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.244 122.772 120.400 0.214 0.000 2.159 19 K HA 0.224 4.543 4.320 -0.001 0.000 0.266 19 K C -0.917 175.773 176.600 0.149 0.000 0.975 19 K CA -0.846 55.451 56.287 0.018 0.000 0.865 19 K CB 1.282 33.730 32.500 -0.086 0.000 1.087 19 K HN 0.845 nan 8.250 nan 0.000 0.446 20 D N 0.719 121.145 120.400 0.043 0.000 2.398 20 D HA -0.071 4.569 4.640 -0.001 0.000 0.264 20 D C 1.149 177.476 176.300 0.044 0.000 1.263 20 D CA -0.185 53.898 54.000 0.139 0.000 1.037 20 D CB 0.100 40.977 40.800 0.127 0.000 1.101 20 D HN 0.573 nan 8.370 nan 0.000 0.551 21 T N -2.742 111.847 114.554 0.058 0.000 2.881 21 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 21 T C 1.083 175.739 174.700 -0.073 0.000 1.068 21 T CA 1.012 63.118 62.100 0.009 0.000 1.131 21 T CB -0.298 68.593 68.868 0.039 0.000 0.871 21 T HN 0.462 nan 8.240 nan 0.000 0.479 22 E N 1.063 121.170 120.200 -0.155 0.000 2.489 22 E HA 0.244 4.593 4.350 -0.001 0.000 0.193 22 E C 1.552 177.776 176.600 -0.626 0.000 1.057 22 E CA 0.489 56.666 56.400 -0.372 0.000 0.866 22 E CB 0.014 29.421 29.700 -0.488 0.000 0.916 22 E HN 0.763 nan 8.360 nan 0.000 0.500 23 G N 1.230 109.772 108.800 -0.431 0.000 2.132 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G C -0.332 174.301 174.900 -0.444 0.000 0.989 23 G CA -0.107 44.761 45.100 -0.387 0.000 0.676 23 G HN 0.139 nan 8.290 nan 0.000 0.522 24 Y N -0.466 119.722 120.300 -0.187 0.000 2.387 24 Y HA 0.645 5.195 4.550 -0.001 0.000 0.330 24 Y C 0.712 176.452 175.900 -0.266 0.000 1.133 24 Y CA -2.169 55.783 58.100 -0.247 0.000 1.152 24 Y CB 0.563 38.950 38.460 -0.122 0.000 1.215 24 Y HN 0.156 nan 8.280 nan 0.000 0.466 25 Y N 1.305 121.663 120.300 0.097 0.000 2.632 25 Y HA 0.253 4.802 4.550 -0.001 0.000 0.329 25 Y C 0.669 176.487 175.900 -0.137 0.000 1.174 25 Y CA 0.240 58.313 58.100 -0.044 0.000 1.469 25 Y CB -0.039 38.409 38.460 -0.020 0.000 1.242 25 Y HN 0.483 nan 8.280 nan 0.000 0.540 26 T N 4.298 118.755 114.554 -0.160 0.000 2.841 26 T HA 0.739 5.088 4.350 -0.001 0.000 0.296 26 T C -1.283 173.140 174.700 -0.461 0.000 1.166 26 T CA -0.732 61.155 62.100 -0.354 0.000 1.007 26 T CB 2.182 70.699 68.868 -0.584 0.000 1.253 26 T HN 0.493 nan 8.240 nan 0.000 0.511 27 I N -0.595 119.892 120.570 -0.138 0.000 3.066 27 I HA 0.571 4.740 4.170 -0.001 0.000 0.307 27 I C 0.501 176.793 176.117 0.291 0.000 1.366 27 I CA 0.449 61.823 61.300 0.124 0.000 0.972 27 I CB 1.574 39.647 38.000 0.121 0.000 1.307 27 I HN 0.948 nan 8.210 nan 0.000 0.470 28 G N 4.516 113.507 108.800 0.319 0.000 2.556 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G C -0.019 175.006 174.900 0.208 0.000 1.177 28 G CA 0.364 45.595 45.100 0.218 0.000 0.978 28 G HN 0.800 nan 8.290 nan 0.000 0.554 29 I N 2.757 123.401 120.570 0.122 0.000 2.261 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.437 177.690 176.117 0.227 0.000 1.113 29 I CA 0.831 62.114 61.300 -0.029 0.000 1.377 29 I CB 0.050 37.692 38.000 -0.597 0.000 1.530 29 I HN 1.771 nan 8.210 nan 0.000 0.607 30 G N 2.435 111.438 108.800 0.338 0.000 2.221 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.265 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.265 30 G C 0.113 175.190 174.900 0.296 0.000 1.041 30 G CA -0.034 45.304 45.100 0.397 0.000 0.807 30 G HN 0.739 nan 8.290 nan 0.000 0.502 31 H N -0.372 118.803 119.070 0.175 0.000 2.846 31 H HA 0.538 5.093 4.556 -0.001 0.000 0.278 31 H C 0.646 175.976 175.328 0.003 0.000 1.117 31 H CA -0.822 55.271 56.048 0.075 0.000 1.406 31 H CB 0.476 30.299 29.762 0.102 0.000 1.445 31 H HN 0.402 nan 8.280 nan 0.000 0.469 32 L N 5.592 126.556 121.223 -0.432 0.000 2.455 32 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 32 L C -0.215 176.453 176.870 -0.337 0.000 1.174 32 L CA 0.425 55.088 54.840 -0.295 0.000 0.869 32 L CB 0.352 42.273 42.059 -0.231 0.000 1.130 32 L HN 0.870 nan 8.230 nan 0.000 0.474 33 L N 3.094 124.248 121.223 -0.116 0.000 2.286 33 L HA 0.289 4.628 4.340 -0.001 0.000 0.203 33 L C 0.773 177.621 176.870 -0.036 0.000 1.068 33 L CA 0.707 55.532 54.840 -0.025 0.000 0.811 33 L CB -0.030 42.062 42.059 0.055 0.000 0.989 33 L HN 0.818 nan 8.230 nan 0.000 0.467 34 T N -1.764 112.772 114.554 -0.031 0.000 2.907 34 T HA 0.169 4.518 4.350 -0.001 0.000 0.344 34 T C -0.584 174.047 174.700 -0.115 0.000 1.675 34 T CA -0.658 61.409 62.100 -0.055 0.000 1.076 34 T CB 1.310 70.193 68.868 0.025 0.000 1.483 34 T HN -0.001 nan 8.240 nan 0.000 0.487 35 K N 1.137 121.391 120.400 -0.242 0.000 2.404 35 K HA 0.187 4.506 4.320 -0.001 0.000 0.194 35 K C 0.934 177.482 176.600 -0.087 0.000 1.023 35 K CA -0.081 55.936 56.287 -0.449 0.000 1.094 35 K CB 0.356 32.450 32.500 -0.676 0.000 0.841 35 K HN 0.471 nan 8.250 nan 0.000 0.523 36 S N 2.231 117.936 115.700 0.010 0.000 2.562 36 S HA 0.095 4.564 4.470 -0.001 0.000 0.281 36 S C -1.738 172.973 174.600 0.185 0.000 1.333 36 S CA -1.305 56.945 58.200 0.084 0.000 1.052 36 S CB 0.729 63.969 63.200 0.067 0.000 0.884 36 S HN -0.038 nan 8.310 nan 0.000 0.506 37 P HA 0.084 nan 4.420 nan 0.000 0.245 37 P C 0.045 177.533 177.300 0.312 0.000 1.212 37 P CA 0.216 63.424 63.100 0.181 0.000 0.774 37 P CB -0.048 31.714 31.700 0.104 0.000 0.999 38 S N 0.505 116.359 115.700 0.257 0.000 2.452 38 S HA 0.200 4.669 4.470 -0.001 0.000 0.284 38 S C 0.981 175.619 174.600 0.063 0.000 1.171 38 S CA -0.700 57.595 58.200 0.159 0.000 1.064 38 S CB 0.180 63.425 63.200 0.075 0.000 0.967 38 S HN -0.119 nan 8.310 nan 0.000 0.484 39 L N 5.983 127.157 121.223 -0.082 0.000 2.201 39 L HA 0.074 4.413 4.340 -0.001 0.000 0.212 39 L C 1.742 178.456 176.870 -0.260 0.000 1.105 39 L CA 1.680 56.252 54.840 -0.445 0.000 0.775 39 L CB -0.550 41.321 42.059 -0.314 0.000 0.913 39 L HN 0.676 nan 8.230 nan 0.000 0.440 40 N N 0.174 118.804 118.700 -0.116 0.000 2.216 40 N HA -0.064 4.676 4.740 -0.001 0.000 0.183 40 N C 1.851 177.320 175.510 -0.068 0.000 1.017 40 N CA 1.295 54.297 53.050 -0.079 0.000 0.861 40 N CB -0.267 38.197 38.487 -0.039 0.000 0.986 40 N HN 0.493 nan 8.380 nan 0.000 0.428 41 A N 1.386 124.177 122.820 -0.048 0.000 1.933 41 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 41 A C 2.410 179.968 177.584 -0.043 0.000 1.175 41 A CA 1.838 53.860 52.037 -0.024 0.000 0.628 41 A CB -0.683 18.323 19.000 0.010 0.000 0.814 41 A HN 0.316 nan 8.150 nan 0.000 0.444 42 A N -0.057 122.702 122.820 -0.103 0.000 1.877 42 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 42 A C 2.115 179.635 177.584 -0.106 0.000 1.186 42 A CA 1.776 53.733 52.037 -0.133 0.000 0.620 42 A CB -0.452 18.319 19.000 -0.382 0.000 0.822 42 A HN 0.537 nan 8.150 nan 0.000 0.443 43 K N -0.403 119.919 120.400 -0.130 0.000 2.097 43 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 43 K C 2.442 179.015 176.600 -0.044 0.000 1.049 43 K CA 1.342 57.580 56.287 -0.082 0.000 0.933 43 K CB -0.252 32.199 32.500 -0.083 0.000 0.717 43 K HN 0.443 nan 8.250 nan 0.000 0.442 44 S N 1.026 116.702 115.700 -0.040 0.000 2.348 44 S HA -0.155 4.314 4.470 -0.001 0.000 0.221 44 S C 1.862 176.455 174.600 -0.011 0.000 1.033 44 S CA 1.235 59.422 58.200 -0.022 0.000 1.010 44 S CB -0.065 63.124 63.200 -0.019 0.000 0.891 44 S HN 0.199 nan 8.310 nan 0.000 0.442 45 E N 0.811 121.007 120.200 -0.006 0.000 2.110 45 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 45 E C 2.074 178.687 176.600 0.023 0.000 0.988 45 E CA 0.712 57.120 56.400 0.012 0.000 0.804 45 E CB -0.603 29.109 29.700 0.020 0.000 0.745 45 E HN 0.456 nan 8.360 nan 0.000 0.458 46 L N 1.958 123.188 121.223 0.011 0.000 2.017 46 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 46 L C 1.499 178.370 176.870 0.001 0.000 1.073 46 L CA 1.945 56.794 54.840 0.016 0.000 0.745 46 L CB -0.612 41.449 42.059 0.003 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.238 120.159 120.400 -0.005 0.000 2.123 47 D HA -0.247 4.392 4.640 -0.001 0.000 0.196 47 D C 2.128 178.425 176.300 -0.005 0.000 0.992 47 D CA 1.558 55.554 54.000 -0.006 0.000 0.833 47 D CB -0.113 40.681 40.800 -0.009 0.000 0.954 47 D HN 0.447 nan 8.370 nan 0.000 0.455 48 K N 0.699 121.098 120.400 -0.001 0.000 2.097 48 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 48 K C 1.956 178.556 176.600 0.001 0.000 1.049 48 K CA 1.339 57.627 56.287 0.001 0.000 0.933 48 K CB -0.024 32.479 32.500 0.005 0.000 0.717 48 K HN 0.032 nan 8.250 nan 0.000 0.442 49 A N 0.961 123.782 122.820 0.002 0.000 1.929 49 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 49 A C 1.957 179.521 177.584 -0.035 0.000 1.176 49 A CA 1.080 53.108 52.037 -0.015 0.000 0.628 49 A CB -0.250 18.733 19.000 -0.028 0.000 0.816 49 A HN 0.319 nan 8.150 nan 0.000 0.444 50 I N -1.627 118.926 120.570 -0.028 0.000 3.035 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.271 50 I C 1.705 177.814 176.117 -0.014 0.000 1.190 50 I CA 1.383 62.669 61.300 -0.025 0.000 1.472 50 I CB -1.136 36.853 38.000 -0.019 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.997 111.791 108.800 -0.010 0.000 2.142 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.225 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.225 51 G C 0.313 175.209 174.900 -0.005 0.000 1.015 51 G CA 0.382 45.478 45.100 -0.007 0.000 0.716 51 G HN 0.593 nan 8.290 nan 0.000 0.508 52 R N -2.056 118.440 120.500 -0.006 0.000 2.728 52 R HA 0.507 4.846 4.340 -0.001 0.000 0.274 52 R C -1.374 174.923 176.300 -0.005 0.000 1.030 52 R CA -1.032 55.065 56.100 -0.004 0.000 0.876 52 R CB 0.174 30.472 30.300 -0.003 0.000 1.259 52 R HN -0.003 nan 8.270 nan 0.000 0.468 53 N N 0.738 119.435 118.700 -0.005 0.000 2.402 53 N HA 0.081 4.821 4.740 -0.001 0.000 0.252 53 N C 0.474 175.982 175.510 -0.005 0.000 1.118 53 N CA 0.262 53.309 53.050 -0.006 0.000 0.945 53 N CB 1.506 39.990 38.487 -0.006 0.000 1.147 53 N HN 0.677 nan 8.380 nan 0.000 0.495 54 T N -0.380 114.171 114.554 -0.005 0.000 3.057 54 T HA 0.042 4.391 4.350 -0.001 0.000 0.254 54 T C 0.944 175.642 174.700 -0.003 0.000 1.094 54 T CA 0.029 62.128 62.100 -0.002 0.000 1.088 54 T CB -0.081 68.787 68.868 -0.001 0.000 0.934 54 T HN 0.493 nan 8.240 nan 0.000 0.497 55 N N 0.956 119.651 118.700 -0.008 0.000 2.800 55 N HA -0.173 4.566 4.740 -0.001 0.000 0.250 55 N C 0.950 176.455 175.510 -0.009 0.000 1.078 55 N CA 1.575 54.619 53.050 -0.009 0.000 0.804 55 N CB -1.602 36.883 38.487 -0.004 0.000 1.135 55 N HN 1.226 nan 8.380 nan 0.000 0.565 56 G N -2.787 106.007 108.800 -0.010 0.000 2.143 56 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.249 56 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.249 56 G C -0.191 174.719 174.900 0.017 0.000 0.981 56 G CA 0.357 45.452 45.100 -0.007 0.000 0.665 56 G HN 0.966 nan 8.290 nan 0.000 0.528 57 V N 1.483 121.407 119.914 0.018 0.000 2.789 57 V HA 0.815 4.935 4.120 -0.001 0.000 0.311 57 V C 0.419 176.527 176.094 0.025 0.000 1.073 57 V CA -0.432 61.885 62.300 0.028 0.000 0.921 57 V CB 2.049 33.885 31.823 0.022 0.000 1.009 57 V HN 0.775 nan 8.190 nan 0.000 0.426 58 I N 0.534 121.124 120.570 0.033 0.000 3.239 58 I HA 0.899 5.068 4.170 -0.001 0.000 0.314 58 I C 0.141 176.274 176.117 0.026 0.000 1.126 58 I CA -0.655 60.661 61.300 0.026 0.000 0.973 58 I CB 2.557 40.574 38.000 0.028 0.000 1.252 58 I HN 0.667 nan 8.210 nan 0.000 0.463 59 T N -1.260 113.307 114.554 0.021 0.000 2.912 59 T HA 0.304 4.654 4.350 -0.001 0.000 0.280 59 T C 0.776 175.491 174.700 0.024 0.000 0.989 59 T CA -0.505 61.606 62.100 0.019 0.000 0.995 59 T CB 1.823 70.699 68.868 0.013 0.000 1.077 59 T HN 0.913 nan 8.240 nan 0.000 0.531 60 K N 0.200 120.613 120.400 0.020 0.000 2.103 60 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 60 K C 1.351 177.969 176.600 0.030 0.000 1.048 60 K CA 1.978 58.279 56.287 0.023 0.000 0.930 60 K CB -0.307 32.202 32.500 0.014 0.000 0.716 60 K HN 0.623 nan 8.250 nan 0.000 0.444 61 D N 0.587 121.001 120.400 0.023 0.000 2.178 61 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 61 D C 1.637 177.956 176.300 0.032 0.000 0.974 61 D CA 1.065 55.080 54.000 0.025 0.000 0.841 61 D CB -0.028 40.780 40.800 0.013 0.000 0.953 61 D HN 0.430 nan 8.370 nan 0.000 0.478 62 E N 0.787 121.003 120.200 0.026 0.000 2.072 62 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 62 E C 2.156 178.777 176.600 0.036 0.000 0.985 62 E CA 0.816 57.228 56.400 0.021 0.000 0.801 62 E CB 0.009 29.716 29.700 0.012 0.000 0.750 62 E HN 0.168 nan 8.360 nan 0.000 0.452 63 A N 1.548 124.399 122.820 0.051 0.000 1.877 63 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 63 A C 1.925 179.590 177.584 0.135 0.000 1.186 63 A CA 1.592 53.676 52.037 0.079 0.000 0.620 63 A CB -0.474 18.567 19.000 0.068 0.000 0.822 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.607 119.671 120.200 0.130 0.000 2.153 64 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 64 E C 2.069 178.791 176.600 0.203 0.000 0.988 64 E CA 1.331 57.855 56.400 0.206 0.000 0.811 64 E CB -0.110 29.668 29.700 0.130 0.000 0.746 64 E HN 0.654 nan 8.360 nan 0.000 0.466 65 K N 0.918 121.386 120.400 0.114 0.000 2.026 65 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 65 K C 2.092 178.754 176.600 0.103 0.000 1.048 65 K CA 0.921 57.257 56.287 0.081 0.000 0.929 65 K CB -0.018 32.503 32.500 0.035 0.000 0.713 65 K HN 0.068 nan 8.250 nan 0.000 0.439 66 L N 0.057 121.333 121.223 0.087 0.000 2.083 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 66 L C 2.390 179.413 176.870 0.255 0.000 1.083 66 L CA 0.938 55.803 54.840 0.041 0.000 0.752 66 L CB -0.458 41.511 42.059 -0.150 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.295 121.343 119.950 0.162 0.000 2.113 67 F HA -0.167 4.360 4.527 -0.001 0.000 0.297 67 F C 2.448 178.448 175.800 0.333 0.000 1.103 67 F CA 1.349 59.521 58.000 0.288 0.000 1.248 67 F CB -0.489 38.673 39.000 0.271 0.000 0.999 67 F HN 0.091 nan 8.300 nan 0.000 0.475 68 N N 0.547 119.389 118.700 0.236 0.000 2.104 68 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 68 N C 1.855 177.440 175.510 0.125 0.000 1.024 68 N CA 1.672 54.823 53.050 0.168 0.000 0.853 68 N CB -0.533 38.006 38.487 0.087 0.000 1.008 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.327 120.197 119.800 0.118 0.000 2.124 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.130 177.186 176.000 0.093 0.000 0.977 69 Q CA 1.025 56.880 55.803 0.086 0.000 0.850 69 Q CB 0.024 28.805 28.738 0.072 0.000 0.901 69 Q HN 0.322 nan 8.270 nan 0.000 0.429 70 D N -0.174 120.321 120.400 0.158 0.000 2.144 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 70 D C 1.937 178.322 176.300 0.142 0.000 0.984 70 D CA 0.860 54.953 54.000 0.155 0.000 0.834 70 D CB -0.066 40.892 40.800 0.263 0.000 0.955 70 D HN 0.049 nan 8.370 nan 0.000 0.465 71 V N 1.233 121.195 119.914 0.079 0.000 2.358 71 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 71 V C 2.214 178.273 176.094 -0.057 0.000 1.047 71 V CA 1.575 63.822 62.300 -0.088 0.000 1.035 71 V CB -0.346 31.118 31.823 -0.598 0.000 0.658 71 V HN 0.144 nan 8.190 nan 0.000 0.452 72 D N 0.375 120.769 120.400 -0.010 0.000 2.104 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 72 D C 2.175 178.469 176.300 -0.010 0.000 0.994 72 D CA 1.804 55.807 54.000 0.005 0.000 0.830 72 D CB 0.068 40.890 40.800 0.037 0.000 0.959 72 D HN 0.399 nan 8.370 nan 0.000 0.452 73 A N 0.725 123.545 122.820 -0.000 0.000 1.930 73 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 73 A C 2.367 179.930 177.584 -0.036 0.000 1.175 73 A CA 2.121 54.148 52.037 -0.016 0.000 0.627 73 A CB -0.631 18.363 19.000 -0.011 0.000 0.815 73 A HN 0.308 nan 8.150 nan 0.000 0.443 74 A N -0.503 122.304 122.820 -0.022 0.000 1.898 74 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 74 A C 2.216 179.752 177.584 -0.081 0.000 1.181 74 A CA 1.721 53.741 52.037 -0.029 0.000 0.620 74 A CB -0.889 18.142 19.000 0.053 0.000 0.819 74 A HN 0.364 nan 8.150 nan 0.000 0.442 75 V N 0.323 120.183 119.914 -0.091 0.000 2.295 75 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 75 V C 2.731 178.723 176.094 -0.171 0.000 1.049 75 V CA 2.035 64.239 62.300 -0.160 0.000 1.024 75 V CB -0.803 30.962 31.823 -0.098 0.000 0.648 75 V HN 0.452 nan 8.190 nan 0.000 0.447 76 R N 0.522 120.963 120.500 -0.098 0.000 2.096 76 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 76 R C 2.425 178.671 176.300 -0.090 0.000 1.127 76 R CA 1.529 57.581 56.100 -0.080 0.000 0.968 76 R CB -1.374 28.900 30.300 -0.044 0.000 0.861 76 R HN 0.581 nan 8.270 nan 0.000 0.440 77 G N 0.932 109.678 108.800 -0.089 0.000 2.402 77 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 77 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 77 G C 1.656 176.492 174.900 -0.107 0.000 1.162 77 G CA 0.297 45.348 45.100 -0.081 0.000 0.777 77 G HN 0.204 nan 8.290 nan 0.000 0.539 78 I N 0.644 121.116 120.570 -0.164 0.000 2.163 78 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 78 I C 2.655 178.662 176.117 -0.184 0.000 1.085 78 I CA 0.888 62.063 61.300 -0.208 0.000 1.347 78 I CB -0.191 37.556 38.000 -0.423 0.000 1.044 78 I HN 0.132 nan 8.210 nan 0.000 0.408 79 L N 0.520 121.618 121.223 -0.210 0.000 2.187 79 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 79 L C 2.574 179.407 176.870 -0.061 0.000 1.100 79 L CA 1.215 55.982 54.840 -0.121 0.000 0.765 79 L CB -0.762 41.239 42.059 -0.096 0.000 0.904 79 L HN 0.392 nan 8.230 nan 0.000 0.437 80 R N -0.698 119.765 120.500 -0.062 0.000 2.210 80 R HA 0.020 4.359 4.340 -0.001 0.000 0.203 80 R C 0.981 177.263 176.300 -0.030 0.000 1.010 80 R CA 0.257 56.335 56.100 -0.038 0.000 1.008 80 R CB -0.746 29.532 30.300 -0.037 0.000 0.923 80 R HN 0.131 nan 8.270 nan 0.000 0.469 81 N N 0.970 119.647 118.700 -0.038 0.000 2.408 81 N HA 0.156 4.895 4.740 -0.001 0.000 0.257 81 N C 0.380 175.883 175.510 -0.011 0.000 1.064 81 N CA 0.455 53.490 53.050 -0.024 0.000 0.952 81 N CB 1.647 40.117 38.487 -0.029 0.000 1.093 81 N HN 0.283 nan 8.380 nan 0.000 0.490 82 A N 4.730 127.548 122.820 -0.004 0.000 2.076 82 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 82 A C 1.942 179.533 177.584 0.011 0.000 1.160 82 A CA 1.212 53.252 52.037 0.005 0.000 0.653 82 A CB -0.038 18.964 19.000 0.003 0.000 0.801 82 A HN 0.621 nan 8.150 nan 0.000 0.455 83 K N -0.638 119.767 120.400 0.009 0.000 2.211 83 K HA 0.216 4.535 4.320 -0.001 0.000 0.201 83 K C 1.777 178.391 176.600 0.023 0.000 1.052 83 K CA 0.651 56.948 56.287 0.016 0.000 0.973 83 K CB -0.290 32.219 32.500 0.015 0.000 0.766 83 K HN 0.548 nan 8.250 nan 0.000 0.466 84 L N 0.486 121.720 121.223 0.018 0.000 2.168 84 L HA 0.016 4.355 4.340 -0.001 0.000 0.203 84 L C 2.551 179.463 176.870 0.070 0.000 1.078 84 L CA 0.653 55.513 54.840 0.033 0.000 0.780 84 L CB -0.369 41.688 42.059 -0.003 0.000 0.939 84 L HN 0.103 nan 8.230 nan 0.000 0.451 85 K N 0.844 121.270 120.400 0.044 0.000 2.044 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 85 K C -0.563 176.116 176.600 0.131 0.000 1.049 85 K CA 1.854 58.191 56.287 0.083 0.000 0.927 85 K CB -0.812 31.712 32.500 0.039 0.000 0.713 85 K HN 0.165 nan 8.250 nan 0.000 0.443 86 P HA -0.126 nan 4.420 nan 0.000 0.217 86 P C 1.467 178.818 177.300 0.085 0.000 1.150 86 P CA 1.034 64.178 63.100 0.073 0.000 0.832 86 P CB -0.015 31.711 31.700 0.043 0.000 0.787 87 V N -1.147 118.825 119.914 0.097 0.000 2.307 87 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 87 V C 2.509 178.687 176.094 0.141 0.000 1.045 87 V CA 1.613 63.973 62.300 0.100 0.000 1.024 87 V CB -1.532 30.343 31.823 0.085 0.000 0.651 87 V HN -0.014 nan 8.190 nan 0.000 0.449 88 Y N 1.550 121.881 120.300 0.051 0.000 2.165 88 Y HA -0.270 4.279 4.550 -0.003 0.000 0.286 88 Y C 2.303 178.236 175.900 0.055 0.000 1.155 88 Y CA 2.139 60.275 58.100 0.059 0.000 1.164 88 Y CB -0.267 38.217 38.460 0.040 0.000 0.978 88 Y HN 0.291 nan 8.280 nan 0.000 0.513 89 D N -0.850 119.635 120.400 0.142 0.000 2.264 89 D HA -0.135 4.505 4.640 -0.001 0.000 0.208 89 D C 2.323 178.620 176.300 -0.004 0.000 0.966 89 D CA 1.407 55.436 54.000 0.049 0.000 0.864 89 D CB -0.314 40.545 40.800 0.099 0.000 0.933 89 D HN 0.495 nan 8.370 nan 0.000 0.499 90 S N -0.717 114.994 115.700 0.019 0.000 2.527 90 S HA 0.032 4.502 4.470 -0.001 0.000 0.222 90 S C 1.005 175.626 174.600 0.035 0.000 0.985 90 S CA -0.129 58.087 58.200 0.026 0.000 0.921 90 S CB -0.111 63.112 63.200 0.038 0.000 0.772 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.942 124.163 121.223 -0.004 0.000 2.439 91 L HA 0.354 4.694 4.340 -0.001 0.000 0.261 91 L C 0.576 177.407 176.870 -0.065 0.000 1.153 91 L CA -0.900 53.948 54.840 0.014 0.000 0.808 91 L CB 0.423 42.464 42.059 -0.030 0.000 1.126 91 L HN 0.378 nan 8.230 nan 0.000 0.460 92 D N 0.978 121.349 120.400 -0.048 0.000 2.377 92 D HA 0.101 4.741 4.640 -0.001 0.000 0.245 92 D C 0.767 176.977 176.300 -0.150 0.000 1.196 92 D CA -0.132 53.814 54.000 -0.089 0.000 0.962 92 D CB 1.312 42.057 40.800 -0.092 0.000 1.127 92 D HN 0.567 nan 8.370 nan 0.000 0.471 93 A N 0.750 123.497 122.820 -0.122 0.000 1.883 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 93 A C 2.386 179.878 177.584 -0.153 0.000 1.186 93 A CA 1.875 53.850 52.037 -0.102 0.000 0.624 93 A CB -1.010 17.977 19.000 -0.022 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.186 119.574 119.914 -0.257 0.000 2.343 94 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 94 V C 2.610 178.380 176.094 -0.539 0.000 1.051 94 V CA 2.247 64.219 62.300 -0.548 0.000 1.036 94 V CB -0.812 30.559 31.823 -0.754 0.000 0.654 94 V HN 0.521 nan 8.190 nan 0.000 0.451 95 R N -0.438 119.826 120.500 -0.393 0.000 2.148 95 R HA -0.027 4.312 4.340 -0.001 0.000 0.223 95 R C 2.503 178.669 176.300 -0.224 0.000 1.088 95 R CA 0.832 56.734 56.100 -0.330 0.000 0.985 95 R CB -0.257 29.934 30.300 -0.182 0.000 0.880 95 R HN 0.470 nan 8.270 nan 0.000 0.451 96 R N 0.318 120.695 120.500 -0.205 0.000 2.120 96 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 96 R C 2.245 178.532 176.300 -0.021 0.000 1.123 96 R CA 1.299 57.300 56.100 -0.165 0.000 0.975 96 R CB -0.258 29.823 30.300 -0.364 0.000 0.866 96 R HN 0.182 nan 8.270 nan 0.000 0.446 97 A N 1.134 123.890 122.820 -0.108 0.000 1.933 97 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 97 A C 2.340 179.834 177.584 -0.150 0.000 1.175 97 A CA 1.605 53.609 52.037 -0.055 0.000 0.628 97 A CB -0.519 18.539 19.000 0.097 0.000 0.814 97 A HN 0.389 nan 8.150 nan 0.000 0.444 98 A N -0.142 122.454 122.820 -0.374 0.000 1.933 98 A HA 0.181 4.500 4.320 -0.001 0.000 0.218 98 A C 2.478 179.847 177.584 -0.359 0.000 1.175 98 A CA 1.970 53.650 52.037 -0.594 0.000 0.628 98 A CB -0.918 17.137 19.000 -1.574 0.000 0.814 98 A HN 1.007 nan 8.150 nan 0.000 0.444 99 A N 0.001 122.764 122.820 -0.096 0.000 1.898 99 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 99 A C 2.090 179.743 177.584 0.114 0.000 1.181 99 A CA 1.459 53.631 52.037 0.226 0.000 0.620 99 A CB -0.603 18.626 19.000 0.381 0.000 0.819 99 A HN 0.492 nan 8.150 nan 0.000 0.442 100 I N 0.111 120.737 120.570 0.093 0.000 2.226 100 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 100 I C 2.513 178.663 176.117 0.054 0.000 1.100 100 I CA 1.427 62.760 61.300 0.055 0.000 1.374 100 I CB -0.476 37.542 38.000 0.030 0.000 1.057 100 I HN 0.415 nan 8.210 nan 0.000 0.413 101 N N 1.355 120.062 118.700 0.013 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.959 177.537 175.510 0.112 0.000 1.031 101 N CA 1.822 54.897 53.050 0.042 0.000 0.852 101 N CB -0.120 38.384 38.487 0.028 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.039 119.585 119.600 0.041 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 102 M C 2.229 178.489 176.300 -0.067 0.000 1.068 102 M CA 1.212 56.459 55.300 -0.089 0.000 1.109 102 M CB -0.215 32.221 32.600 -0.274 0.000 1.342 102 M HN -0.041 nan 8.290 nan 0.000 0.405 103 V N -0.219 119.685 119.914 -0.016 0.000 2.407 103 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 103 V C 2.089 178.218 176.094 0.058 0.000 1.055 103 V CA 1.822 64.115 62.300 -0.012 0.000 1.049 103 V CB -0.765 31.047 31.823 -0.017 0.000 0.662 103 V HN 0.375 nan 8.190 nan 0.000 0.455 104 F N 0.607 120.542 119.950 -0.025 0.000 2.134 104 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 104 F C 2.564 178.385 175.800 0.034 0.000 1.097 104 F CA 2.385 60.393 58.000 0.014 0.000 1.264 104 F CB -0.169 38.859 39.000 0.046 0.000 1.001 104 F HN 0.137 nan 8.300 nan 0.000 0.479 105 Q N -0.011 119.992 119.800 0.339 0.000 2.096 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.197 105 Q C 1.993 178.058 176.000 0.110 0.000 0.964 105 Q CA 1.864 57.825 55.803 0.263 0.000 0.838 105 Q CB -0.076 28.838 28.738 0.294 0.000 0.906 105 Q HN 0.625 nan 8.270 nan 0.000 0.444 106 M N -2.346 117.272 119.600 0.029 0.000 2.306 106 M HA 0.386 4.866 4.480 -0.001 0.000 0.292 106 M C 0.353 176.639 176.300 -0.024 0.000 1.018 106 M CA 0.573 55.872 55.300 -0.002 0.000 1.007 106 M CB 1.426 33.990 32.600 -0.060 0.000 1.510 106 M HN 0.110 nan 8.290 nan 0.000 0.537 107 G N 1.977 110.750 108.800 -0.044 0.000 2.733 107 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.686 107 G C -0.333 174.538 174.900 -0.050 0.000 1.373 107 G CA -0.026 45.042 45.100 -0.052 0.000 0.838 107 G HN 0.549 nan 8.290 nan 0.000 0.588 108 E N 0.052 120.223 120.200 -0.048 0.000 2.058 108 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 108 E C 2.796 179.382 176.600 -0.023 0.000 0.997 108 E CA 2.781 59.156 56.400 -0.043 0.000 0.801 108 E CB -0.625 29.049 29.700 -0.045 0.000 0.746 108 E HN 0.883 nan 8.360 nan 0.000 0.450 109 T N -0.933 113.613 114.554 -0.014 0.000 2.777 109 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 109 T C 2.125 176.845 174.700 0.033 0.000 1.040 109 T CA 1.072 63.176 62.100 0.007 0.000 1.141 109 T CB -1.067 67.804 68.868 0.004 0.000 0.868 109 T HN 0.294 nan 8.240 nan 0.000 0.444 110 G N 1.821 110.640 108.800 0.031 0.000 2.511 110 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 110 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 110 G C 1.680 176.650 174.900 0.117 0.000 1.218 110 G CA 1.239 46.387 45.100 0.080 0.000 0.788 110 G HN 0.462 nan 8.290 nan 0.000 0.560 111 V N 1.794 121.684 119.914 -0.040 0.000 2.332 111 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 111 V C 3.294 179.405 176.094 0.028 0.000 1.055 111 V CA 1.990 64.196 62.300 -0.157 0.000 1.038 111 V CB -1.066 30.624 31.823 -0.221 0.000 0.651 111 V HN 0.490 nan 8.190 nan 0.000 0.450 112 A N 0.584 123.428 122.820 0.040 0.000 2.178 112 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 112 A C 2.218 179.865 177.584 0.105 0.000 1.157 112 A CA 1.425 53.496 52.037 0.056 0.000 0.689 112 A CB -0.853 18.162 19.000 0.025 0.000 0.787 112 A HN 0.572 nan 8.150 nan 0.000 0.465 113 G N -1.889 107.016 108.800 0.175 0.000 2.650 113 G HA2 0.130 4.089 3.960 -0.001 0.000 0.214 113 G HA3 0.130 4.089 3.960 -0.001 0.000 0.214 113 G C 0.298 175.293 174.900 0.158 0.000 1.136 113 G CA -0.004 45.183 45.100 0.145 0.000 0.789 113 G HN 0.370 nan 8.290 nan 0.000 0.536 114 F N 2.010 121.939 119.950 -0.035 0.000 2.752 114 F HA 0.276 4.802 4.527 -0.002 0.000 0.332 114 F C 1.907 177.686 175.800 -0.034 0.000 1.188 114 F CA -0.579 57.400 58.000 -0.034 0.000 1.296 114 F CB -0.211 38.754 39.000 -0.057 0.000 1.526 114 F HN -0.095 nan 8.300 nan 0.000 0.576 115 T N -0.234 114.375 114.554 0.091 0.000 2.665 115 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 115 T C 2.038 176.756 174.700 0.031 0.000 1.035 115 T CA 1.808 63.936 62.100 0.048 0.000 1.151 115 T CB -0.050 68.827 68.868 0.016 0.000 0.862 115 T HN 0.350 nan 8.240 nan 0.000 0.438 116 N N 0.886 119.598 118.700 0.019 0.000 2.142 116 N HA -0.006 4.734 4.740 -0.001 0.000 0.186 116 N C 2.182 177.701 175.510 0.016 0.000 1.023 116 N CA 0.956 54.010 53.050 0.006 0.000 0.852 116 N CB -0.533 37.948 38.487 -0.010 0.000 0.998 116 N HN 0.260 nan 8.380 nan 0.000 0.424 117 S N 1.182 116.916 115.700 0.056 0.000 2.383 117 S HA 0.087 4.556 4.470 -0.001 0.000 0.227 117 S C 2.137 176.726 174.600 -0.018 0.000 1.026 117 S CA 0.434 58.657 58.200 0.039 0.000 0.981 117 S CB -0.154 63.119 63.200 0.122 0.000 0.818 117 S HN 0.220 nan 8.310 nan 0.000 0.472 118 L N 1.079 122.307 121.223 0.009 0.000 2.083 118 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 118 L C 2.696 179.552 176.870 -0.022 0.000 1.083 118 L CA 1.303 56.133 54.840 -0.016 0.000 0.752 118 L CB -0.433 41.634 42.059 0.014 0.000 0.899 118 L HN 0.246 nan 8.230 nan 0.000 0.433 119 R N 0.227 120.715 120.500 -0.019 0.000 2.075 119 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 119 R C 2.325 178.587 176.300 -0.064 0.000 1.126 119 R CA 1.327 57.406 56.100 -0.034 0.000 0.963 119 R CB -0.133 30.150 30.300 -0.028 0.000 0.858 119 R HN 0.258 nan 8.270 nan 0.000 0.435 120 M N 0.491 120.052 119.600 -0.066 0.000 2.117 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 120 M C 2.176 178.387 176.300 -0.150 0.000 1.065 120 M CA 1.591 56.831 55.300 -0.100 0.000 1.114 120 M CB -0.129 32.431 32.600 -0.066 0.000 1.361 120 M HN 0.187 nan 8.290 nan 0.000 0.408 121 L N -0.593 120.572 121.223 -0.096 0.000 2.046 121 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 121 L C 2.591 179.402 176.870 -0.098 0.000 1.077 121 L CA 1.461 56.272 54.840 -0.048 0.000 0.747 121 L CB -0.679 41.363 42.059 -0.028 0.000 0.896 121 L HN 0.373 nan 8.230 nan 0.000 0.432 122 Q N 0.018 119.777 119.800 -0.069 0.000 2.135 122 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 122 Q C 2.028 177.949 176.000 -0.132 0.000 0.981 122 Q CA 1.555 57.322 55.803 -0.059 0.000 0.856 122 Q CB 0.076 28.794 28.738 -0.034 0.000 0.902 122 Q HN 0.527 nan 8.270 nan 0.000 0.425 123 Q N -0.202 119.488 119.800 -0.185 0.000 2.444 123 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.393 175.371 176.000 -0.394 0.000 0.948 123 Q CA 0.364 56.032 55.803 -0.224 0.000 0.946 123 Q CB 0.410 29.039 28.738 -0.181 0.000 1.027 123 Q HN 0.215 nan 8.270 nan 0.000 0.513 124 K N 0.119 120.111 120.400 -0.679 0.000 3.192 124 K HA -0.194 4.126 4.320 -0.001 0.000 0.278 124 K C -0.640 175.207 176.600 -1.254 0.000 1.164 124 K CA 0.489 55.961 56.287 -1.358 0.000 0.816 124 K CB -1.388 30.600 32.500 -0.853 0.000 1.256 124 K HN 0.232 nan 8.250 nan 0.000 0.497 125 R N 0.451 120.494 120.500 -0.762 0.000 3.171 125 R HA 0.109 4.448 4.340 -0.001 0.000 0.241 125 R C 0.736 176.904 176.300 -0.221 0.000 1.421 125 R CA -0.317 55.538 56.100 -0.409 0.000 1.444 125 R CB -0.176 29.991 30.300 -0.221 0.000 1.247 125 R HN 0.270 nan 8.270 nan 0.000 0.636 126 W N 0.789 122.089 121.300 0.001 0.000 2.332 126 W HA -0.187 4.473 4.660 0.000 0.000 0.321 126 W C 1.322 177.852 176.519 0.017 0.000 1.219 126 W CA 0.438 57.791 57.345 0.014 0.000 1.277 126 W CB -0.078 29.400 29.460 0.029 0.000 1.161 126 W HN 0.367 nan 8.180 nan 0.000 0.476 127 D N 0.083 120.622 120.400 0.232 0.000 2.144 127 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 127 D C 1.978 178.331 176.300 0.088 0.000 0.984 127 D CA 1.269 55.351 54.000 0.138 0.000 0.834 127 D CB -0.443 40.415 40.800 0.097 0.000 0.955 127 D HN 0.088 nan 8.370 nan 0.000 0.465 128 E N 0.369 120.602 120.200 0.056 0.000 2.106 128 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 128 E C 2.086 178.705 176.600 0.032 0.000 0.984 128 E CA 0.786 57.199 56.400 0.022 0.000 0.806 128 E CB -0.275 29.417 29.700 -0.014 0.000 0.750 128 E HN 0.228 nan 8.360 nan 0.000 0.458 129 A N 1.434 124.285 122.820 0.052 0.000 1.902 129 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 129 A C 2.414 180.046 177.584 0.079 0.000 1.181 129 A CA 2.040 54.107 52.037 0.049 0.000 0.623 129 A CB -0.559 18.478 19.000 0.062 0.000 0.818 129 A HN 0.262 nan 8.150 nan 0.000 0.443 130 A N -0.769 122.122 122.820 0.118 0.000 1.933 130 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 130 A C 2.239 179.864 177.584 0.068 0.000 1.175 130 A CA 1.777 53.891 52.037 0.128 0.000 0.628 130 A CB -0.788 18.298 19.000 0.144 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 V N 0.891 120.829 119.914 0.040 0.000 2.323 131 V HA -0.217 3.903 4.120 -0.001 0.000 0.244 131 V C 2.509 178.595 176.094 -0.013 0.000 1.041 131 V CA 2.013 64.309 62.300 -0.007 0.000 1.025 131 V CB -0.787 31.033 31.823 -0.005 0.000 0.656 131 V HN 0.754 nan 8.190 nan 0.000 0.451 132 N N 0.296 119.007 118.700 0.019 0.000 2.120 132 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 132 N C 1.908 177.468 175.510 0.083 0.000 1.024 132 N CA 1.465 54.531 53.050 0.027 0.000 0.852 132 N CB -0.109 38.395 38.487 0.029 0.000 1.003 132 N HN 0.426 nan 8.380 nan 0.000 0.424 133 L N 0.850 122.169 121.223 0.159 0.000 2.079 133 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 133 L C 2.474 179.531 176.870 0.312 0.000 1.081 133 L CA 1.342 56.394 54.840 0.354 0.000 0.752 133 L CB -0.422 41.892 42.059 0.425 0.000 0.896 133 L HN 0.188 nan 8.230 nan 0.000 0.433 134 A N -0.556 122.267 122.820 0.005 0.000 2.168 134 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 134 A C 1.341 178.742 177.584 -0.305 0.000 1.152 134 A CA 0.669 52.440 52.037 -0.444 0.000 0.716 134 A CB -0.274 18.198 19.000 -0.881 0.000 0.794 134 A HN 0.255 nan 8.150 nan 0.000 0.465 135 K N 1.754 122.105 120.400 -0.082 0.000 2.502 135 K HA 0.227 4.547 4.320 -0.001 0.000 0.244 135 K C -0.558 176.057 176.600 0.026 0.000 1.249 135 K CA 0.221 56.484 56.287 -0.040 0.000 1.193 135 K CB -0.121 32.353 32.500 -0.042 0.000 1.674 135 K HN 0.510 nan 8.250 nan 0.000 0.302 136 S N -1.410 114.365 115.700 0.126 0.000 2.570 136 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 136 S C 0.501 175.252 174.600 0.251 0.000 1.149 136 S CA -1.189 57.118 58.200 0.178 0.000 0.837 136 S CB 1.871 65.295 63.200 0.373 0.000 1.124 136 S HN 0.449 nan 8.310 nan 0.000 0.465 137 R N -0.115 120.510 120.500 0.209 0.000 2.096 137 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 137 R C 1.821 178.308 176.300 0.313 0.000 1.127 137 R CA 1.933 58.159 56.100 0.210 0.000 0.968 137 R CB -0.466 29.931 30.300 0.163 0.000 0.861 137 R HN 0.799 nan 8.270 nan 0.000 0.440 138 W N 0.720 122.145 121.300 0.208 0.000 2.318 138 W HA -0.313 4.347 4.660 0.000 0.000 0.313 138 W C 1.850 178.498 176.519 0.215 0.000 1.221 138 W CA 1.948 59.431 57.345 0.230 0.000 1.266 138 W CB -0.891 28.776 29.460 0.346 0.000 1.150 138 W HN 0.213 nan 8.180 nan 0.000 0.496 139 Y N 1.494 121.824 120.300 0.050 0.000 2.200 139 Y HA -0.186 4.364 4.550 -0.001 0.000 0.290 139 Y C 2.120 177.944 175.900 -0.126 0.000 1.137 139 Y CA 2.652 60.592 58.100 -0.267 0.000 1.163 139 Y CB -0.917 37.485 38.460 -0.096 0.000 0.988 139 Y HN 0.003 nan 8.280 nan 0.000 0.518 140 N N -0.543 118.237 118.700 0.134 0.000 2.244 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 140 N C 1.619 177.102 175.510 -0.045 0.000 1.016 140 N CA 1.287 54.361 53.050 0.041 0.000 0.866 140 N CB -0.038 38.519 38.487 0.118 0.000 0.980 140 N HN 0.373 nan 8.380 nan 0.000 0.430 141 Q N -0.510 119.284 119.800 -0.009 0.000 2.163 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.198 141 Q C 0.501 176.458 176.000 -0.072 0.000 0.954 141 Q CA 1.088 56.884 55.803 -0.012 0.000 0.851 141 Q CB -0.021 28.752 28.738 0.058 0.000 0.928 141 Q HN 0.426 nan 8.270 nan 0.000 0.459 142 T N -1.869 112.597 114.554 -0.147 0.000 3.504 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 142 T C -2.356 172.118 174.700 -0.377 0.000 1.530 142 T CA -1.571 60.416 62.100 -0.189 0.000 1.652 142 T CB 1.322 70.145 68.868 -0.075 0.000 0.895 142 T HN -0.128 nan 8.240 nan 0.000 0.674 143 P HA -0.103 nan 4.420 nan 0.000 0.215 143 P C 1.252 178.266 177.300 -0.476 0.000 1.153 143 P CA 1.180 63.875 63.100 -0.676 0.000 0.853 143 P CB 0.168 31.524 31.700 -0.573 0.000 0.788 144 N N -0.268 118.258 118.700 -0.289 0.000 2.120 144 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 144 N C 1.969 177.368 175.510 -0.185 0.000 1.024 144 N CA 1.025 53.953 53.050 -0.204 0.000 0.852 144 N CB -0.859 37.542 38.487 -0.142 0.000 1.003 144 N HN 0.179 nan 8.380 nan 0.000 0.424 145 R N 0.704 121.105 120.500 -0.165 0.000 2.062 145 R HA 0.024 4.364 4.340 -0.001 0.000 0.231 145 R C 2.025 178.252 176.300 -0.121 0.000 1.136 145 R CA 1.315 57.366 56.100 -0.081 0.000 0.948 145 R CB -0.297 30.010 30.300 0.011 0.000 0.845 145 R HN 0.192 nan 8.270 nan 0.000 0.430 146 A N 1.453 124.036 122.820 -0.395 0.000 1.917 146 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 146 A C 2.016 179.437 177.584 -0.272 0.000 1.182 146 A CA 1.853 53.438 52.037 -0.755 0.000 0.633 146 A CB -0.390 17.766 19.000 -1.406 0.000 0.819 146 A HN 0.371 nan 8.150 nan 0.000 0.448 147 K N -0.754 119.531 120.400 -0.192 0.000 2.057 147 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 147 K C 2.316 178.908 176.600 -0.012 0.000 1.049 147 K CA 1.441 57.712 56.287 -0.026 0.000 0.931 147 K CB -0.198 32.273 32.500 -0.047 0.000 0.714 147 K HN 0.409 nan 8.250 nan 0.000 0.440 148 R N 0.455 120.911 120.500 -0.074 0.000 2.081 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 148 R C 2.296 178.646 176.300 0.083 0.000 1.131 148 R CA 1.309 57.340 56.100 -0.116 0.000 0.960 148 R CB -0.399 29.676 30.300 -0.375 0.000 0.856 148 R HN 0.029 nan 8.270 nan 0.000 0.436 149 V N 1.280 121.308 119.914 0.191 0.000 2.453 149 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 149 V C 2.252 178.495 176.094 0.249 0.000 1.048 149 V CA 1.504 63.954 62.300 0.251 0.000 1.049 149 V CB -0.359 31.732 31.823 0.446 0.000 0.672 149 V HN 0.264 nan 8.190 nan 0.000 0.457 150 I N 0.168 120.942 120.570 0.340 0.000 2.208 150 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 150 I C 2.523 178.786 176.117 0.244 0.000 1.097 150 I CA 1.899 63.430 61.300 0.385 0.000 1.363 150 I CB -0.635 37.541 38.000 0.294 0.000 1.051 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N -0.095 114.540 114.554 0.135 0.000 2.867 151 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 151 T C 1.874 176.586 174.700 0.019 0.000 1.057 151 T CA 1.782 63.923 62.100 0.070 0.000 1.136 151 T CB -0.247 68.640 68.868 0.031 0.000 0.874 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.539 116.095 114.554 0.003 0.000 2.708 152 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 152 T C 1.509 176.080 174.700 -0.215 0.000 1.037 152 T CA 1.011 63.019 62.100 -0.153 0.000 1.146 152 T CB -0.429 68.320 68.868 -0.199 0.000 0.865 152 T HN 0.285 nan 8.240 nan 0.000 0.435 153 F N 1.210 121.103 119.950 -0.096 0.000 2.234 153 F HA 0.135 4.662 4.527 -0.001 0.000 0.299 153 F C 2.515 178.176 175.800 -0.231 0.000 1.087 153 F CA 0.473 58.380 58.000 -0.155 0.000 1.340 153 F CB -0.360 38.657 39.000 0.028 0.000 1.031 153 F HN -0.022 nan 8.300 nan 0.000 0.500 154 R N 0.005 120.568 120.500 0.105 0.000 2.081 154 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 154 R C 2.156 178.364 176.300 -0.155 0.000 1.131 154 R CA 2.093 58.221 56.100 0.047 0.000 0.960 154 R CB -0.390 29.965 30.300 0.093 0.000 0.856 154 R HN 0.388 nan 8.270 nan 0.000 0.436 155 T N -4.381 110.062 114.554 -0.185 0.000 3.037 155 T HA 0.185 4.535 4.350 -0.001 0.000 0.252 155 T C 1.316 175.814 174.700 -0.337 0.000 1.073 155 T CA 0.539 62.509 62.100 -0.217 0.000 1.091 155 T CB 0.568 69.364 68.868 -0.120 0.000 0.935 155 T HN 0.401 nan 8.240 nan 0.000 0.488 156 G N 1.815 110.353 108.800 -0.437 0.000 2.168 156 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.257 156 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.257 156 G C 0.247 174.908 174.900 -0.398 0.000 0.997 156 G CA 0.887 45.709 45.100 -0.463 0.000 0.708 156 G HN 1.293 nan 8.290 nan 0.000 0.520 157 T N -4.670 109.672 114.554 -0.353 0.000 2.907 157 T HA 0.577 4.927 4.350 -0.001 0.000 0.290 157 T C 0.281 174.801 174.700 -0.300 0.000 1.066 157 T CA -0.581 61.346 62.100 -0.289 0.000 1.012 157 T CB 1.353 70.161 68.868 -0.099 0.000 1.184 157 T HN 0.306 nan 8.240 nan 0.000 0.522 158 W N 0.415 121.718 121.300 0.004 0.000 3.391 158 W HA 0.257 4.917 4.660 -0.000 0.000 0.372 158 W C 0.790 177.369 176.519 0.100 0.000 1.171 158 W CA -0.599 56.787 57.345 0.068 0.000 1.862 158 W CB 0.072 29.553 29.460 0.034 0.000 1.048 158 W HN 0.735 nan 8.180 nan 0.000 0.726 159 D N 0.787 121.311 120.400 0.206 0.000 2.182 159 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 159 D C 2.212 178.577 176.300 0.107 0.000 0.986 159 D CA 1.564 55.646 54.000 0.136 0.000 0.847 159 D CB -0.426 40.412 40.800 0.062 0.000 0.942 159 D HN 0.202 nan 8.370 nan 0.000 0.467 160 A N -0.660 122.216 122.820 0.094 0.000 2.168 160 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 160 A C 1.255 178.724 177.584 -0.193 0.000 1.152 160 A CA 0.702 52.696 52.037 -0.071 0.000 0.716 160 A CB -0.508 18.400 19.000 -0.155 0.000 0.794 160 A HN 0.265 nan 8.150 nan 0.000 0.465 161 Y N -0.102 120.269 120.300 0.117 0.000 2.458 161 Y HA 0.196 4.746 4.550 -0.001 0.000 0.256 161 Y C 0.976 176.904 175.900 0.047 0.000 1.159 161 Y CA -0.069 58.086 58.100 0.092 0.000 1.261 161 Y CB 0.437 38.982 38.460 0.141 0.000 1.119 161 Y HN 0.078 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543