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 1pqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPIYDS LDAVRRAALV DATA SEQUENCE NLIFQIGETG AAGFTNSLRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA 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 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 1 M CB 0.000 31.641 32.600 -1.599 0.000 1.302 2 N N 2.501 120.773 118.700 -0.714 0.000 3.020 2 N HA 0.479 5.216 4.740 -0.005 0.000 0.248 2 N C -0.055 175.317 175.510 -0.230 0.000 1.480 2 N CA -0.798 52.066 53.050 -0.310 0.000 0.874 2 N CB 0.306 38.755 38.487 -0.064 0.000 1.433 2 N HN 0.525 nan 8.380 nan 0.000 0.530 3 I N -0.228 120.319 120.570 -0.039 0.000 2.194 3 I HA -0.081 4.086 4.170 -0.005 0.000 0.246 3 I C 1.153 177.143 176.117 -0.212 0.000 1.093 3 I CA 1.580 62.803 61.300 -0.128 0.000 1.355 3 I CB -0.466 37.419 38.000 -0.191 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.866 120.746 119.950 -0.116 0.000 2.113 4 F HA -0.143 4.381 4.527 -0.005 0.000 0.297 4 F C 2.519 178.368 175.800 0.081 0.000 1.103 4 F CA 1.787 59.768 58.000 -0.031 0.000 1.248 4 F CB -0.714 38.242 39.000 -0.074 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.240 120.034 120.200 0.122 0.000 2.153 5 E HA -0.243 4.104 4.350 -0.005 0.000 0.194 5 E C 2.212 178.765 176.600 -0.078 0.000 0.988 5 E CA 1.114 57.513 56.400 -0.001 0.000 0.811 5 E CB -0.231 29.393 29.700 -0.127 0.000 0.746 5 E HN 0.413 nan 8.360 nan 0.000 0.466 6 M N 0.556 120.037 119.600 -0.199 0.000 2.077 6 M HA -0.158 4.319 4.480 -0.005 0.000 0.261 6 M C 2.141 178.369 176.300 -0.120 0.000 1.070 6 M CA 1.465 56.575 55.300 -0.316 0.000 1.125 6 M CB 0.001 32.334 32.600 -0.445 0.000 1.339 6 M HN 0.141 nan 8.290 nan 0.000 0.409 7 L N -0.203 120.969 121.223 -0.084 0.000 2.141 7 L HA -0.191 4.146 4.340 -0.005 0.000 0.209 7 L C 2.582 179.401 176.870 -0.085 0.000 1.094 7 L CA 0.884 55.665 54.840 -0.097 0.000 0.763 7 L CB -0.538 41.401 42.059 -0.199 0.000 0.908 7 L HN 0.320 nan 8.230 nan 0.000 0.437 8 R N 0.818 121.309 120.500 -0.015 0.000 2.096 8 R HA -0.144 4.193 4.340 -0.005 0.000 0.235 8 R C 1.970 178.233 176.300 -0.062 0.000 1.127 8 R CA 1.642 57.666 56.100 -0.127 0.000 0.968 8 R CB -0.537 29.754 30.300 -0.015 0.000 0.861 8 R HN 0.283 nan 8.270 nan 0.000 0.440 9 I N 0.408 120.985 120.570 0.011 0.000 2.202 9 I HA -0.240 3.927 4.170 -0.005 0.000 0.242 9 I C 1.399 177.552 176.117 0.060 0.000 1.091 9 I CA 1.615 62.950 61.300 0.058 0.000 1.368 9 I CB -0.300 37.800 38.000 0.166 0.000 1.058 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 D N 0.375 120.836 120.400 0.102 0.000 2.219 10 D HA -0.130 4.507 4.640 -0.005 0.000 0.205 10 D C 1.954 178.284 176.300 0.049 0.000 0.970 10 D CA 1.043 55.099 54.000 0.095 0.000 0.851 10 D CB -0.035 40.852 40.800 0.145 0.000 0.943 10 D HN 0.367 nan 8.370 nan 0.000 0.488 11 E N -0.200 120.001 120.200 0.003 0.000 2.447 11 E HA 0.241 4.588 4.350 -0.005 0.000 0.204 11 E C 1.317 177.910 176.600 -0.011 0.000 0.977 11 E CA 0.367 56.782 56.400 0.025 0.000 0.950 11 E CB 1.006 30.709 29.700 0.006 0.000 0.975 11 E HN 0.167 nan 8.360 nan 0.000 0.496 12 G N 1.776 110.539 108.800 -0.062 0.000 2.750 12 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.228 12 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.228 12 G C -0.870 173.969 174.900 -0.100 0.000 1.367 12 G CA -0.100 44.950 45.100 -0.083 0.000 0.871 12 G HN 0.191 nan 8.290 nan 0.000 0.560 13 L N -0.310 120.855 121.223 -0.097 0.000 2.476 13 L HA 0.875 5.212 4.340 -0.005 0.000 0.269 13 L C -0.230 176.600 176.870 -0.066 0.000 0.965 13 L CA -0.618 54.180 54.840 -0.069 0.000 0.845 13 L CB 1.752 43.771 42.059 -0.067 0.000 1.259 13 L HN 0.826 nan 8.230 nan 0.000 0.403 14 R N 5.458 125.950 120.500 -0.013 0.000 2.538 14 R HA 0.494 4.831 4.340 -0.005 0.000 0.292 14 R C -0.128 176.232 176.300 0.100 0.000 1.008 14 R CA -0.706 55.388 56.100 -0.011 0.000 0.896 14 R CB 1.912 32.100 30.300 -0.185 0.000 1.187 14 R HN 0.710 nan 8.270 nan 0.000 0.440 15 L N 1.095 122.359 121.223 0.068 0.000 2.592 15 L HA 0.227 4.564 4.340 -0.005 0.000 0.227 15 L C 0.649 177.570 176.870 0.086 0.000 1.127 15 L CA 0.403 55.286 54.840 0.072 0.000 0.884 15 L CB -0.035 42.048 42.059 0.040 0.000 1.065 15 L HN 0.304 nan 8.230 nan 0.000 0.457 16 K N 1.303 121.773 120.400 0.117 0.000 2.318 16 K HA 0.419 4.736 4.320 -0.005 0.000 0.249 16 K C -0.466 176.249 176.600 0.190 0.000 0.942 16 K CA -0.841 55.516 56.287 0.116 0.000 0.808 16 K CB 2.228 34.781 32.500 0.089 0.000 1.189 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 4.814 125.461 120.570 0.128 0.000 2.775 17 I HA -0.094 4.073 4.170 -0.005 0.000 0.290 17 I C 0.113 176.374 176.117 0.240 0.000 1.203 17 I CA 0.489 61.863 61.300 0.125 0.000 1.433 17 I CB -0.119 37.885 38.000 0.005 0.000 1.354 17 I HN 0.551 nan 8.210 nan 0.000 0.579 18 Y N 4.261 124.655 120.300 0.157 0.000 2.677 18 Y HA 0.640 5.187 4.550 -0.005 0.000 0.334 18 Y C -1.249 174.765 175.900 0.190 0.000 1.154 18 Y CA -1.594 56.599 58.100 0.156 0.000 1.070 18 Y CB 0.953 39.467 38.460 0.091 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.203 122.735 120.400 0.221 0.000 2.185 19 K HA 0.220 4.536 4.320 -0.005 0.000 0.269 19 K C -0.893 175.770 176.600 0.105 0.000 0.987 19 K CA -0.832 55.466 56.287 0.018 0.000 0.865 19 K CB 1.125 33.591 32.500 -0.056 0.000 1.090 19 K HN 0.817 nan 8.250 nan 0.000 0.450 20 D N 0.625 121.009 120.400 -0.026 0.000 2.398 20 D HA -0.079 4.558 4.640 -0.005 0.000 0.264 20 D C 1.117 177.431 176.300 0.023 0.000 1.263 20 D CA -0.177 53.874 54.000 0.084 0.000 1.037 20 D CB 0.017 40.853 40.800 0.060 0.000 1.101 20 D HN 0.550 nan 8.370 nan 0.000 0.551 21 T N -3.445 111.130 114.554 0.036 0.000 3.051 21 T HA -0.082 4.265 4.350 -0.005 0.000 0.269 21 T C 1.006 175.647 174.700 -0.099 0.000 1.127 21 T CA 0.737 62.829 62.100 -0.012 0.000 1.107 21 T CB -0.169 68.711 68.868 0.019 0.000 0.898 21 T HN 0.325 nan 8.240 nan 0.000 0.517 22 E N 0.630 120.707 120.200 -0.205 0.000 2.474 22 E HA 0.276 4.623 4.350 -0.005 0.000 0.195 22 E C 1.596 177.775 176.600 -0.702 0.000 1.039 22 E CA 0.529 56.668 56.400 -0.434 0.000 0.881 22 E CB 0.284 29.663 29.700 -0.534 0.000 0.970 22 E HN 0.710 nan 8.360 nan 0.000 0.486 23 G N 0.912 109.427 108.800 -0.475 0.000 2.157 23 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.239 23 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.239 23 G C -0.295 174.342 174.900 -0.437 0.000 0.982 23 G CA -0.109 44.740 45.100 -0.418 0.000 0.650 23 G HN 0.114 nan 8.290 nan 0.000 0.527 24 Y N 0.305 120.501 120.300 -0.174 0.000 2.323 24 Y HA 0.597 5.144 4.550 -0.005 0.000 0.331 24 Y C 1.001 176.764 175.900 -0.229 0.000 1.092 24 Y CA -2.068 55.897 58.100 -0.226 0.000 1.150 24 Y CB 0.417 38.805 38.460 -0.121 0.000 1.200 24 Y HN 0.207 nan 8.280 nan 0.000 0.472 25 Y N 1.996 122.341 120.300 0.074 0.000 2.721 25 Y HA 0.161 4.708 4.550 -0.005 0.000 0.329 25 Y C 0.729 176.543 175.900 -0.144 0.000 1.211 25 Y CA 0.649 58.714 58.100 -0.058 0.000 1.512 25 Y CB 0.275 38.722 38.460 -0.021 0.000 1.249 25 Y HN 0.538 nan 8.280 nan 0.000 0.549 26 T N 4.591 119.047 114.554 -0.163 0.000 2.841 26 T HA 0.685 5.032 4.350 -0.005 0.000 0.296 26 T C -1.240 173.257 174.700 -0.338 0.000 1.166 26 T CA -0.735 61.184 62.100 -0.302 0.000 1.007 26 T CB 2.170 70.721 68.868 -0.529 0.000 1.253 26 T HN 0.547 nan 8.240 nan 0.000 0.511 27 I N -0.825 119.720 120.570 -0.041 0.000 3.149 27 I HA 0.563 4.730 4.170 -0.005 0.000 0.310 27 I C 0.608 176.895 176.117 0.285 0.000 1.343 27 I CA 0.352 61.761 61.300 0.183 0.000 0.955 27 I CB 1.565 39.656 38.000 0.152 0.000 1.309 27 I HN 0.916 nan 8.210 nan 0.000 0.478 28 G N 3.647 112.603 108.800 0.260 0.000 2.591 28 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.298 28 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.298 28 G C -0.088 174.898 174.900 0.143 0.000 1.195 28 G CA 0.424 45.627 45.100 0.172 0.000 0.989 28 G HN 0.738 nan 8.290 nan 0.000 0.551 29 I N 2.731 123.341 120.570 0.066 0.000 2.417 29 I HA 0.466 4.633 4.170 -0.005 0.000 0.283 29 I C 1.395 177.587 176.117 0.126 0.000 1.121 29 I CA 0.723 61.947 61.300 -0.126 0.000 1.211 29 I CB 0.222 37.762 38.000 -0.766 0.000 1.492 29 I HN 1.723 nan 8.210 nan 0.000 0.522 30 G N 3.031 111.989 108.800 0.263 0.000 2.249 30 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.273 30 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.273 30 G C 0.169 175.273 174.900 0.341 0.000 1.036 30 G CA 0.079 45.410 45.100 0.385 0.000 0.824 30 G HN 0.764 nan 8.290 nan 0.000 0.504 31 H N -0.326 118.857 119.070 0.188 0.000 3.004 31 H HA 0.512 5.065 4.556 -0.005 0.000 0.267 31 H C 0.685 176.024 175.328 0.019 0.000 1.165 31 H CA -0.816 55.291 56.048 0.098 0.000 1.450 31 H CB 0.271 30.100 29.762 0.112 0.000 1.488 31 H HN 0.365 nan 8.280 nan 0.000 0.478 32 L N 5.498 126.459 121.223 -0.437 0.000 2.455 32 L HA 0.056 4.393 4.340 -0.005 0.000 0.272 32 L C -0.039 176.584 176.870 -0.412 0.000 1.174 32 L CA 0.480 55.129 54.840 -0.319 0.000 0.869 32 L CB 0.307 42.230 42.059 -0.227 0.000 1.130 32 L HN 0.850 nan 8.230 nan 0.000 0.474 33 L N 3.022 124.150 121.223 -0.158 0.000 2.221 33 L HA 0.246 4.583 4.340 -0.005 0.000 0.202 33 L C 0.812 177.649 176.870 -0.055 0.000 1.074 33 L CA 0.782 55.584 54.840 -0.064 0.000 0.795 33 L CB -0.034 42.050 42.059 0.042 0.000 0.960 33 L HN 0.812 nan 8.230 nan 0.000 0.458 34 T N -1.964 112.565 114.554 -0.042 0.000 2.827 34 T HA 0.193 4.540 4.350 -0.005 0.000 0.328 34 T C -0.527 174.082 174.700 -0.151 0.000 1.598 34 T CA -0.640 61.417 62.100 -0.072 0.000 1.043 34 T CB 1.451 70.320 68.868 0.003 0.000 1.447 34 T HN -0.010 nan 8.240 nan 0.000 0.491 35 K N 0.955 121.173 120.400 -0.304 0.000 2.393 35 K HA 0.242 4.559 4.320 -0.005 0.000 0.193 35 K C 0.928 177.408 176.600 -0.200 0.000 1.026 35 K CA -0.068 55.854 56.287 -0.608 0.000 1.064 35 K CB 0.340 32.331 32.500 -0.848 0.000 0.833 35 K HN 0.435 nan 8.250 nan 0.000 0.521 36 S N 2.056 117.723 115.700 -0.055 0.000 2.568 36 S HA 0.068 4.535 4.470 -0.005 0.000 0.282 36 S C -1.600 173.072 174.600 0.120 0.000 1.338 36 S CA -1.309 56.914 58.200 0.038 0.000 1.045 36 S CB 0.612 63.844 63.200 0.054 0.000 0.873 36 S HN 0.034 nan 8.310 nan 0.000 0.516 37 P HA 0.086 nan 4.420 nan 0.000 0.249 37 P C 0.045 177.508 177.300 0.271 0.000 1.229 37 P CA 0.067 63.243 63.100 0.127 0.000 0.788 37 P CB -0.018 31.728 31.700 0.076 0.000 1.072 38 S N 0.746 116.585 115.700 0.232 0.000 2.422 38 S HA 0.146 4.613 4.470 -0.005 0.000 0.283 38 S C 1.142 175.829 174.600 0.143 0.000 1.163 38 S CA -0.683 57.625 58.200 0.179 0.000 1.054 38 S CB -0.092 63.159 63.200 0.085 0.000 0.967 38 S HN -0.136 nan 8.310 nan 0.000 0.499 39 L N 6.271 127.504 121.223 0.017 0.000 2.079 39 L HA -0.049 4.288 4.340 -0.005 0.000 0.210 39 L C 1.978 178.699 176.870 -0.249 0.000 1.081 39 L CA 1.857 56.441 54.840 -0.427 0.000 0.752 39 L CB -0.881 40.975 42.059 -0.338 0.000 0.896 39 L HN 0.669 nan 8.230 nan 0.000 0.433 40 N N 0.041 118.680 118.700 -0.103 0.000 2.120 40 N HA -0.144 4.593 4.740 -0.005 0.000 0.188 40 N C 1.819 177.297 175.510 -0.054 0.000 1.024 40 N CA 1.565 54.574 53.050 -0.067 0.000 0.852 40 N CB -0.324 38.145 38.487 -0.029 0.000 1.003 40 N HN 0.524 nan 8.380 nan 0.000 0.424 41 A N 0.944 123.748 122.820 -0.027 0.000 1.933 41 A HA 0.008 4.325 4.320 -0.005 0.000 0.218 41 A C 2.357 179.930 177.584 -0.017 0.000 1.175 41 A CA 1.888 53.922 52.037 -0.006 0.000 0.628 41 A CB -0.675 18.340 19.000 0.025 0.000 0.814 41 A HN 0.330 nan 8.150 nan 0.000 0.444 42 A N -0.463 122.326 122.820 -0.051 0.000 1.930 42 A HA -0.105 4.212 4.320 -0.005 0.000 0.217 42 A C 2.092 179.632 177.584 -0.074 0.000 1.175 42 A CA 1.765 53.766 52.037 -0.061 0.000 0.627 42 A CB -0.366 18.542 19.000 -0.153 0.000 0.815 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 K N -0.453 119.881 120.400 -0.109 0.000 2.147 43 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 43 K C 2.400 178.981 176.600 -0.032 0.000 1.049 43 K CA 1.250 57.494 56.287 -0.072 0.000 0.936 43 K CB -0.135 32.317 32.500 -0.080 0.000 0.722 43 K HN 0.454 nan 8.250 nan 0.000 0.446 44 S N 0.721 116.405 115.700 -0.027 0.000 2.368 44 S HA -0.128 4.339 4.470 -0.005 0.000 0.224 44 S C 1.717 176.317 174.600 0.001 0.000 1.029 44 S CA 1.087 59.280 58.200 -0.011 0.000 0.988 44 S CB -0.068 63.127 63.200 -0.009 0.000 0.838 44 S HN 0.206 nan 8.310 nan 0.000 0.462 45 E N 0.884 121.088 120.200 0.006 0.000 2.110 45 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 45 E C 2.052 178.680 176.600 0.046 0.000 0.988 45 E CA 0.796 57.212 56.400 0.027 0.000 0.804 45 E CB -0.543 29.175 29.700 0.030 0.000 0.745 45 E HN 0.469 nan 8.360 nan 0.000 0.458 46 L N 1.826 123.071 121.223 0.037 0.000 2.027 46 L HA -0.155 4.182 4.340 -0.005 0.000 0.206 46 L C 1.520 178.401 176.870 0.019 0.000 1.074 46 L CA 1.911 56.776 54.840 0.041 0.000 0.745 46 L CB -0.530 41.545 42.059 0.027 0.000 0.898 46 L HN -0.110 nan 8.230 nan 0.000 0.433 47 D N -0.259 120.146 120.400 0.008 0.000 2.123 47 D HA -0.233 4.404 4.640 -0.005 0.000 0.196 47 D C 2.151 178.454 176.300 0.005 0.000 0.992 47 D CA 1.441 55.443 54.000 0.003 0.000 0.833 47 D CB -0.077 40.722 40.800 -0.001 0.000 0.954 47 D HN 0.385 nan 8.370 nan 0.000 0.455 48 K N 0.483 120.890 120.400 0.011 0.000 2.057 48 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 48 K C 1.978 178.586 176.600 0.013 0.000 1.049 48 K CA 1.361 57.656 56.287 0.012 0.000 0.931 48 K CB -0.055 32.455 32.500 0.017 0.000 0.714 48 K HN 0.043 nan 8.250 nan 0.000 0.440 49 A N 0.912 123.743 122.820 0.019 0.000 1.898 49 A HA -0.101 4.216 4.320 -0.005 0.000 0.216 49 A C 1.935 179.504 177.584 -0.025 0.000 1.181 49 A CA 1.247 53.285 52.037 0.001 0.000 0.620 49 A CB -0.331 18.669 19.000 -0.000 0.000 0.819 49 A HN 0.296 nan 8.150 nan 0.000 0.442 50 I N -1.553 119.006 120.570 -0.019 0.000 2.852 50 I HA 0.113 4.280 4.170 -0.005 0.000 0.264 50 I C 1.834 177.946 176.117 -0.008 0.000 1.179 50 I CA 1.316 62.605 61.300 -0.018 0.000 1.480 50 I CB -1.374 36.619 38.000 -0.012 0.000 1.111 50 I HN 0.539 nan 8.210 nan 0.000 0.441 51 G N 2.494 111.292 108.800 -0.004 0.000 2.131 51 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.223 51 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.223 51 G C 0.364 175.264 174.900 -0.001 0.000 0.990 51 G CA 0.350 45.449 45.100 -0.001 0.000 0.671 51 G HN 0.584 nan 8.290 nan 0.000 0.521 52 R N -1.945 118.554 120.500 -0.001 0.000 2.733 52 R HA 0.574 4.911 4.340 -0.005 0.000 0.272 52 R C -1.098 175.201 176.300 -0.001 0.000 1.029 52 R CA -0.918 55.182 56.100 -0.001 0.000 0.888 52 R CB 0.214 30.514 30.300 -0.000 0.000 1.251 52 R HN 0.104 nan 8.270 nan 0.000 0.464 53 N N 0.742 119.442 118.700 -0.001 0.000 2.439 53 N HA 0.052 4.789 4.740 -0.005 0.000 0.243 53 N C 0.371 175.880 175.510 -0.002 0.000 1.088 53 N CA 0.110 53.159 53.050 -0.002 0.000 0.940 53 N CB 1.315 39.800 38.487 -0.003 0.000 1.180 53 N HN 0.696 nan 8.380 nan 0.000 0.505 54 T N 0.536 115.089 114.554 -0.002 0.000 3.057 54 T HA 0.059 4.406 4.350 -0.005 0.000 0.254 54 T C 0.830 175.529 174.700 -0.002 0.000 1.094 54 T CA 0.163 62.263 62.100 -0.000 0.000 1.088 54 T CB -0.232 68.638 68.868 0.002 0.000 0.934 54 T HN 0.528 nan 8.240 nan 0.000 0.497 55 N N 0.726 119.421 118.700 -0.008 0.000 2.741 55 N HA -0.169 4.568 4.740 -0.005 0.000 0.251 55 N C 0.967 176.469 175.510 -0.012 0.000 1.112 55 N CA 1.525 54.569 53.050 -0.011 0.000 0.750 55 N CB -1.541 36.941 38.487 -0.009 0.000 1.119 55 N HN 1.132 nan 8.380 nan 0.000 0.561 56 G N -3.005 105.787 108.800 -0.013 0.000 2.159 56 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.256 56 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.256 56 G C -0.129 174.780 174.900 0.015 0.000 0.977 56 G CA 0.378 45.472 45.100 -0.009 0.000 0.652 56 G HN 0.848 nan 8.290 nan 0.000 0.531 57 V N 1.787 121.711 119.914 0.017 0.000 2.588 57 V HA 0.781 4.898 4.120 -0.005 0.000 0.304 57 V C 0.461 176.570 176.094 0.025 0.000 1.042 57 V CA -0.363 61.952 62.300 0.026 0.000 0.877 57 V CB 1.785 33.620 31.823 0.020 0.000 0.996 57 V HN 0.703 nan 8.190 nan 0.000 0.425 58 I N 1.105 121.695 120.570 0.033 0.000 3.294 58 I HA 0.886 5.053 4.170 -0.005 0.000 0.311 58 I C 0.248 176.381 176.117 0.026 0.000 1.111 58 I CA -0.726 60.590 61.300 0.026 0.000 0.976 58 I CB 2.465 40.483 38.000 0.029 0.000 1.260 58 I HN 0.620 nan 8.210 nan 0.000 0.474 59 T N -1.611 112.955 114.554 0.021 0.000 2.902 59 T HA 0.305 4.652 4.350 -0.005 0.000 0.280 59 T C 0.697 175.411 174.700 0.024 0.000 0.992 59 T CA -0.557 61.554 62.100 0.019 0.000 1.015 59 T CB 1.838 70.714 68.868 0.014 0.000 1.044 59 T HN 0.882 nan 8.240 nan 0.000 0.520 60 K N 0.117 120.530 120.400 0.021 0.000 2.097 60 K HA -0.156 4.161 4.320 -0.005 0.000 0.206 60 K C 1.371 177.991 176.600 0.033 0.000 1.049 60 K CA 1.638 57.940 56.287 0.025 0.000 0.933 60 K CB -0.309 32.201 32.500 0.017 0.000 0.717 60 K HN 0.604 nan 8.250 nan 0.000 0.442 61 D N 0.883 121.298 120.400 0.026 0.000 2.123 61 D HA -0.152 4.485 4.640 -0.005 0.000 0.196 61 D C 1.684 178.005 176.300 0.036 0.000 0.992 61 D CA 1.273 55.289 54.000 0.028 0.000 0.833 61 D CB -0.032 40.777 40.800 0.016 0.000 0.954 61 D HN 0.354 nan 8.370 nan 0.000 0.455 62 E N 0.270 120.487 120.200 0.028 0.000 2.077 62 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 62 E C 2.100 178.722 176.600 0.037 0.000 0.989 62 E CA 0.940 57.355 56.400 0.024 0.000 0.800 62 E CB -0.065 29.643 29.700 0.013 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.420 124.270 122.820 0.050 0.000 1.908 63 A HA -0.274 4.043 4.320 -0.005 0.000 0.218 63 A C 1.923 179.589 177.584 0.136 0.000 1.181 63 A CA 1.680 53.762 52.037 0.075 0.000 0.627 63 A CB -0.460 18.579 19.000 0.065 0.000 0.818 63 A HN 0.182 nan 8.150 nan 0.000 0.445 64 E N -0.702 119.580 120.200 0.137 0.000 2.150 64 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 64 E C 2.088 178.813 176.600 0.208 0.000 0.985 64 E CA 1.255 57.786 56.400 0.218 0.000 0.814 64 E CB -0.092 29.694 29.700 0.143 0.000 0.752 64 E HN 0.689 nan 8.360 nan 0.000 0.466 65 K N 1.053 121.524 120.400 0.117 0.000 2.025 65 K HA -0.123 4.194 4.320 -0.005 0.000 0.207 65 K C 2.091 178.749 176.600 0.098 0.000 1.049 65 K CA 0.869 57.206 56.287 0.084 0.000 0.933 65 K CB -0.012 32.511 32.500 0.039 0.000 0.714 65 K HN 0.080 nan 8.250 nan 0.000 0.438 66 L N 0.330 121.595 121.223 0.070 0.000 2.131 66 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 66 L C 2.398 179.405 176.870 0.229 0.000 1.092 66 L CA 1.176 56.030 54.840 0.023 0.000 0.759 66 L CB -0.443 41.504 42.059 -0.188 0.000 0.903 66 L HN 0.266 nan 8.230 nan 0.000 0.435 67 F N 0.726 120.762 119.950 0.142 0.000 2.134 67 F HA -0.267 4.257 4.527 -0.005 0.000 0.299 67 F C 2.537 178.511 175.800 0.291 0.000 1.097 67 F CA 1.373 59.524 58.000 0.251 0.000 1.264 67 F CB -0.080 39.060 39.000 0.235 0.000 1.001 67 F HN 0.140 nan 8.300 nan 0.000 0.479 68 N N 0.262 119.095 118.700 0.221 0.000 2.120 68 N HA -0.224 4.513 4.740 -0.005 0.000 0.188 68 N C 1.752 177.333 175.510 0.119 0.000 1.024 68 N CA 1.653 54.810 53.050 0.178 0.000 0.852 68 N CB -0.212 38.352 38.487 0.129 0.000 1.003 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.346 120.216 119.800 0.117 0.000 2.084 69 Q HA -0.137 4.200 4.340 -0.005 0.000 0.202 69 Q C 1.244 177.304 176.000 0.101 0.000 0.978 69 Q CA 1.198 57.055 55.803 0.089 0.000 0.844 69 Q CB 0.009 28.791 28.738 0.073 0.000 0.898 69 Q HN 0.327 nan 8.270 nan 0.000 0.426 70 D N -0.123 120.381 120.400 0.174 0.000 2.117 70 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 70 D C 1.973 178.379 176.300 0.178 0.000 0.987 70 D CA 0.911 55.026 54.000 0.192 0.000 0.829 70 D CB -0.165 40.836 40.800 0.334 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.460 71 V N 1.140 121.114 119.914 0.101 0.000 2.307 71 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 71 V C 2.181 178.240 176.094 -0.059 0.000 1.045 71 V CA 1.806 64.056 62.300 -0.083 0.000 1.024 71 V CB -0.465 30.969 31.823 -0.649 0.000 0.651 71 V HN 0.099 nan 8.190 nan 0.000 0.449 72 D N 0.648 121.034 120.400 -0.023 0.000 2.106 72 D HA -0.196 4.441 4.640 -0.005 0.000 0.191 72 D C 2.112 178.409 176.300 -0.004 0.000 0.997 72 D CA 1.938 55.941 54.000 0.004 0.000 0.834 72 D CB -0.214 40.609 40.800 0.039 0.000 0.956 72 D HN 0.360 nan 8.370 nan 0.000 0.448 73 A N 0.303 123.128 122.820 0.009 0.000 1.972 73 A HA 0.063 4.380 4.320 -0.005 0.000 0.219 73 A C 2.367 179.941 177.584 -0.017 0.000 1.169 73 A CA 2.252 54.287 52.037 -0.003 0.000 0.635 73 A CB -0.906 18.097 19.000 0.005 0.000 0.810 73 A HN 0.341 nan 8.150 nan 0.000 0.446 74 A N -0.503 122.318 122.820 0.001 0.000 1.898 74 A HA 0.026 4.343 4.320 -0.005 0.000 0.216 74 A C 2.211 179.771 177.584 -0.039 0.000 1.181 74 A CA 1.722 53.761 52.037 0.003 0.000 0.620 74 A CB -0.859 18.198 19.000 0.095 0.000 0.819 74 A HN 0.380 nan 8.150 nan 0.000 0.442 75 V N -0.042 119.836 119.914 -0.061 0.000 2.295 75 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 75 V C 2.727 178.714 176.094 -0.177 0.000 1.049 75 V CA 1.998 64.211 62.300 -0.146 0.000 1.024 75 V CB -0.824 30.930 31.823 -0.115 0.000 0.648 75 V HN 0.428 nan 8.190 nan 0.000 0.447 76 R N 0.751 121.190 120.500 -0.102 0.000 2.091 76 R HA -0.115 4.221 4.340 -0.005 0.000 0.238 76 R C 2.381 178.632 176.300 -0.081 0.000 1.136 76 R CA 1.686 57.735 56.100 -0.084 0.000 0.959 76 R CB -1.376 28.896 30.300 -0.047 0.000 0.856 76 R HN 0.564 nan 8.270 nan 0.000 0.437 77 G N 0.303 109.062 108.800 -0.068 0.000 2.408 77 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.217 77 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.217 77 G C 1.710 176.569 174.900 -0.069 0.000 1.150 77 G CA 0.468 45.535 45.100 -0.055 0.000 0.776 77 G HN 0.284 nan 8.290 nan 0.000 0.542 78 I N 0.550 121.058 120.570 -0.103 0.000 2.163 78 I HA -0.189 3.978 4.170 -0.005 0.000 0.243 78 I C 2.652 178.689 176.117 -0.133 0.000 1.085 78 I CA 0.911 62.139 61.300 -0.121 0.000 1.347 78 I CB -0.146 37.725 38.000 -0.214 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.139 120.972 121.223 -0.187 0.000 2.191 79 L HA -0.190 4.147 4.340 -0.005 0.000 0.212 79 L C 2.304 179.137 176.870 -0.061 0.000 1.103 79 L CA 1.248 56.009 54.840 -0.132 0.000 0.769 79 L CB -0.533 41.444 42.059 -0.135 0.000 0.908 79 L HN 0.209 nan 8.230 nan 0.000 0.438 80 R N -0.684 119.785 120.500 -0.052 0.000 2.317 80 R HA 0.066 4.403 4.340 -0.005 0.000 0.208 80 R C 0.615 176.902 176.300 -0.021 0.000 0.914 80 R CA -0.189 55.893 56.100 -0.030 0.000 1.060 80 R CB 0.038 30.321 30.300 -0.029 0.000 1.015 80 R HN 0.197 nan 8.270 nan 0.000 0.498 81 N N 0.776 119.463 118.700 -0.022 0.000 2.414 81 N HA 0.085 4.822 4.740 -0.005 0.000 0.256 81 N C 0.343 175.853 175.510 0.000 0.000 1.029 81 N CA 0.049 53.094 53.050 -0.009 0.000 0.948 81 N CB 1.696 40.180 38.487 -0.006 0.000 1.102 81 N HN 0.052 nan 8.380 nan 0.000 0.496 82 A N 4.347 127.167 122.820 0.002 0.000 2.121 82 A HA -0.059 4.258 4.320 -0.005 0.000 0.218 82 A C 1.899 179.489 177.584 0.010 0.000 1.154 82 A CA 1.079 53.120 52.037 0.006 0.000 0.679 82 A CB -0.044 18.957 19.000 0.002 0.000 0.795 82 A HN 0.748 nan 8.150 nan 0.000 0.458 83 K N -0.902 119.505 120.400 0.011 0.000 2.361 83 K HA 0.229 4.546 4.320 -0.005 0.000 0.196 83 K C 1.226 177.844 176.600 0.029 0.000 1.039 83 K CA 0.458 56.754 56.287 0.014 0.000 1.001 83 K CB 0.001 32.508 32.500 0.012 0.000 0.795 83 K HN 0.501 nan 8.250 nan 0.000 0.495 84 L N -0.244 121.001 121.223 0.036 0.000 2.500 84 L HA 0.071 4.408 4.340 -0.005 0.000 0.219 84 L C 2.246 179.170 176.870 0.091 0.000 1.057 84 L CA 0.173 55.050 54.840 0.062 0.000 0.854 84 L CB -0.185 41.906 42.059 0.053 0.000 1.078 84 L HN -0.017 nan 8.230 nan 0.000 0.480 85 K N 1.324 121.760 120.400 0.059 0.000 2.074 85 K HA -0.172 4.145 4.320 -0.005 0.000 0.209 85 K C -0.647 176.029 176.600 0.126 0.000 1.048 85 K CA 1.689 58.025 56.287 0.080 0.000 0.926 85 K CB -0.737 31.782 32.500 0.032 0.000 0.713 85 K HN 0.165 nan 8.250 nan 0.000 0.444 86 P HA -0.144 nan 4.420 nan 0.000 0.218 86 P C 1.413 178.770 177.300 0.095 0.000 1.149 86 P CA 0.983 64.129 63.100 0.078 0.000 0.817 86 P CB -0.110 31.616 31.700 0.042 0.000 0.785 87 I N -1.242 119.392 120.570 0.106 0.000 2.142 87 I HA -0.231 3.936 4.170 -0.005 0.000 0.240 87 I C 2.541 178.749 176.117 0.151 0.000 1.078 87 I CA 1.233 62.599 61.300 0.111 0.000 1.343 87 I CB -1.969 36.097 38.000 0.110 0.000 1.046 87 I HN -0.065 nan 8.210 nan 0.000 0.405 88 Y N 2.374 122.715 120.300 0.069 0.000 2.081 88 Y HA -0.306 4.240 4.550 -0.007 0.000 0.280 88 Y C 2.369 178.310 175.900 0.069 0.000 1.163 88 Y CA 2.089 60.234 58.100 0.075 0.000 1.135 88 Y CB -0.230 38.264 38.460 0.057 0.000 0.970 88 Y HN 0.225 nan 8.280 nan 0.000 0.498 89 D N -0.787 119.760 120.400 0.246 0.000 2.218 89 D HA -0.166 4.471 4.640 -0.005 0.000 0.204 89 D C 2.354 178.682 176.300 0.047 0.000 0.976 89 D CA 1.533 55.616 54.000 0.138 0.000 0.853 89 D CB -0.474 40.413 40.800 0.145 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.589 115.143 115.700 0.054 0.000 2.489 90 S HA -0.003 4.464 4.470 -0.005 0.000 0.228 90 S C 0.998 175.636 174.600 0.063 0.000 0.995 90 S CA -0.047 58.186 58.200 0.054 0.000 0.934 90 S CB -0.091 63.146 63.200 0.061 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.527 123.759 121.223 0.014 0.000 2.387 91 L HA 0.413 4.750 4.340 -0.005 0.000 0.266 91 L C 0.490 177.324 176.870 -0.060 0.000 1.059 91 L CA -1.062 53.794 54.840 0.027 0.000 0.801 91 L CB 0.646 42.694 42.059 -0.019 0.000 1.223 91 L HN 0.358 nan 8.230 nan 0.000 0.456 92 D N 0.716 121.085 120.400 -0.051 0.000 2.384 92 D HA 0.059 4.696 4.640 -0.005 0.000 0.244 92 D C 0.757 176.970 176.300 -0.145 0.000 1.251 92 D CA -0.102 53.846 54.000 -0.087 0.000 0.961 92 D CB 1.358 42.098 40.800 -0.101 0.000 1.116 92 D HN 0.576 nan 8.370 nan 0.000 0.484 93 A N 0.738 123.490 122.820 -0.114 0.000 1.940 93 A HA -0.113 4.204 4.320 -0.005 0.000 0.219 93 A C 2.361 179.862 177.584 -0.138 0.000 1.176 93 A CA 1.493 53.472 52.037 -0.096 0.000 0.631 93 A CB -0.837 18.158 19.000 -0.008 0.000 0.814 93 A HN 0.445 nan 8.150 nan 0.000 0.446 94 V N 0.006 119.772 119.914 -0.246 0.000 2.270 94 V HA -0.257 3.860 4.120 -0.005 0.000 0.245 94 V C 2.603 178.382 176.094 -0.525 0.000 1.043 94 V CA 2.189 64.168 62.300 -0.536 0.000 1.014 94 V CB -0.826 30.550 31.823 -0.746 0.000 0.645 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.259 120.011 120.500 -0.384 0.000 2.120 95 R HA -0.122 4.215 4.340 -0.005 0.000 0.234 95 R C 2.514 178.734 176.300 -0.134 0.000 1.123 95 R CA 1.277 57.227 56.100 -0.250 0.000 0.975 95 R CB -0.371 29.862 30.300 -0.112 0.000 0.866 95 R HN 0.481 nan 8.270 nan 0.000 0.446 96 R N 0.424 120.814 120.500 -0.183 0.000 2.091 96 R HA -0.108 4.229 4.340 -0.005 0.000 0.238 96 R C 2.369 178.650 176.300 -0.031 0.000 1.136 96 R CA 1.471 57.445 56.100 -0.210 0.000 0.959 96 R CB -0.383 29.638 30.300 -0.465 0.000 0.856 96 R HN 0.211 nan 8.270 nan 0.000 0.437 97 A N 1.166 123.942 122.820 -0.072 0.000 1.908 97 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 97 A C 2.369 179.897 177.584 -0.094 0.000 1.181 97 A CA 1.739 53.772 52.037 -0.006 0.000 0.627 97 A CB -0.671 18.409 19.000 0.133 0.000 0.818 97 A HN 0.419 nan 8.150 nan 0.000 0.445 98 A N -0.538 122.108 122.820 -0.290 0.000 1.908 98 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 98 A C 2.135 179.541 177.584 -0.297 0.000 1.181 98 A CA 1.826 53.551 52.037 -0.519 0.000 0.627 98 A CB -0.606 17.660 19.000 -1.222 0.000 0.818 98 A HN 0.714 nan 8.150 nan 0.000 0.445 99 L N -0.156 121.080 121.223 0.023 0.000 2.056 99 L HA -0.080 4.257 4.340 -0.005 0.000 0.207 99 L C 2.371 179.336 176.870 0.159 0.000 1.078 99 L CA 1.780 56.794 54.840 0.290 0.000 0.749 99 L CB -0.524 41.769 42.059 0.391 0.000 0.901 99 L HN 0.146 nan 8.230 nan 0.000 0.433 100 V N 0.382 120.382 119.914 0.144 0.000 2.343 100 V HA -0.293 3.824 4.120 -0.005 0.000 0.247 100 V C 2.553 178.700 176.094 0.089 0.000 1.051 100 V CA 1.886 64.254 62.300 0.112 0.000 1.036 100 V CB -0.990 30.886 31.823 0.089 0.000 0.654 100 V HN 0.612 nan 8.190 nan 0.000 0.451 101 N N 0.470 119.182 118.700 0.020 0.000 2.043 101 N HA -0.192 4.545 4.740 -0.005 0.000 0.193 101 N C 1.919 177.481 175.510 0.086 0.000 1.037 101 N CA 2.098 55.158 53.050 0.017 0.000 0.851 101 N CB -0.382 38.083 38.487 -0.038 0.000 1.027 101 N HN 0.384 nan 8.380 nan 0.000 0.422 102 L N 0.962 122.187 121.223 0.004 0.000 1.997 102 L HA -0.174 4.163 4.340 -0.005 0.000 0.216 102 L C 2.126 178.957 176.870 -0.064 0.000 1.074 102 L CA 1.560 56.329 54.840 -0.118 0.000 0.763 102 L CB -0.816 41.076 42.059 -0.279 0.000 0.890 102 L HN 0.133 nan 8.230 nan 0.000 0.434 103 I N -0.956 119.619 120.570 0.008 0.000 2.226 103 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 103 I C 2.344 178.518 176.117 0.095 0.000 1.100 103 I CA 1.253 62.571 61.300 0.029 0.000 1.374 103 I CB -1.222 36.803 38.000 0.042 0.000 1.057 103 I HN 0.308 nan 8.210 nan 0.000 0.413 104 F N 1.132 121.082 119.950 -0.000 0.000 2.126 104 F HA -0.286 4.238 4.527 -0.006 0.000 0.299 104 F C 2.682 178.512 175.800 0.049 0.000 1.096 104 F CA 2.149 60.167 58.000 0.030 0.000 1.255 104 F CB -0.318 38.713 39.000 0.052 0.000 0.997 104 F HN 0.161 nan 8.300 nan 0.000 0.479 105 Q N 0.454 120.466 119.800 0.353 0.000 2.020 105 Q HA -0.159 4.178 4.340 -0.005 0.000 0.198 105 Q C 2.236 178.324 176.000 0.145 0.000 0.974 105 Q CA 2.187 58.156 55.803 0.277 0.000 0.829 105 Q CB -0.274 28.651 28.738 0.311 0.000 0.894 105 Q HN 0.697 nan 8.270 nan 0.000 0.433 106 I N -3.124 117.485 120.570 0.065 0.000 3.783 106 I HA 0.371 4.538 4.170 -0.005 0.000 0.310 106 I C 0.754 176.892 176.117 0.035 0.000 1.274 106 I CA 0.535 61.865 61.300 0.050 0.000 1.294 106 I CB 0.131 38.129 38.000 -0.003 0.000 1.051 106 I HN 0.228 nan 8.210 nan 0.000 0.435 107 G N 2.051 110.854 108.800 0.006 0.000 2.755 107 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.686 107 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.686 107 G C 0.076 174.981 174.900 0.007 0.000 1.427 107 G CA 0.133 45.228 45.100 -0.009 0.000 0.873 107 G HN 0.489 nan 8.290 nan 0.000 0.580 108 E N -0.130 120.070 120.200 0.000 0.000 2.058 108 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 108 E C 2.795 179.414 176.600 0.031 0.000 0.997 108 E CA 2.053 58.461 56.400 0.013 0.000 0.801 108 E CB -0.230 29.471 29.700 0.001 0.000 0.746 108 E HN 0.740 nan 8.360 nan 0.000 0.450 109 T N -0.323 114.246 114.554 0.025 0.000 2.833 109 T HA -0.135 4.212 4.350 -0.005 0.000 0.269 109 T C 2.015 176.756 174.700 0.068 0.000 1.054 109 T CA 1.028 63.149 62.100 0.036 0.000 1.135 109 T CB -0.716 68.165 68.868 0.021 0.000 0.869 109 T HN 0.297 nan 8.240 nan 0.000 0.466 110 G N 1.621 110.469 108.800 0.080 0.000 2.421 110 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.216 110 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.216 110 G C 1.860 176.896 174.900 0.225 0.000 1.171 110 G CA 0.712 45.897 45.100 0.141 0.000 0.775 110 G HN 0.665 nan 8.290 nan 0.000 0.543 111 A N 0.968 123.886 122.820 0.164 0.000 2.125 111 A HA 0.321 4.638 4.320 -0.005 0.000 0.219 111 A C 2.693 180.416 177.584 0.231 0.000 1.156 111 A CA 1.861 54.035 52.037 0.229 0.000 0.671 111 A CB -0.533 18.519 19.000 0.087 0.000 0.794 111 A HN 0.801 nan 8.150 nan 0.000 0.459 112 A N -0.407 122.493 122.820 0.133 0.000 1.978 112 A HA 0.059 4.376 4.320 -0.005 0.000 0.220 112 A C 2.178 179.791 177.584 0.049 0.000 1.170 112 A CA 1.709 53.790 52.037 0.074 0.000 0.636 112 A CB -1.031 17.993 19.000 0.039 0.000 0.810 112 A HN 0.785 nan 8.150 nan 0.000 0.448 113 G N -2.601 106.228 108.800 0.048 0.000 2.920 113 G HA2 0.173 4.130 3.960 -0.005 0.000 0.208 113 G HA3 0.173 4.130 3.960 -0.005 0.000 0.208 113 G C 0.663 175.392 174.900 -0.285 0.000 1.159 113 G CA 0.155 45.180 45.100 -0.126 0.000 0.784 113 G HN 0.444 nan 8.290 nan 0.000 0.535 114 F N 0.874 120.807 119.950 -0.029 0.000 2.645 114 F HA 0.174 4.698 4.527 -0.006 0.000 0.300 114 F C 2.292 178.010 175.800 -0.136 0.000 1.115 114 F CA -0.062 57.892 58.000 -0.076 0.000 1.355 114 F CB 0.132 39.116 39.000 -0.027 0.000 1.026 114 F HN -0.038 nan 8.300 nan 0.000 0.536 115 T N -0.138 114.409 114.554 -0.011 0.000 2.649 115 T HA -0.271 4.076 4.350 -0.005 0.000 0.268 115 T C 1.897 176.514 174.700 -0.138 0.000 1.036 115 T CA 1.943 64.006 62.100 -0.061 0.000 1.157 115 T CB -0.205 68.618 68.868 -0.075 0.000 0.861 115 T HN 0.256 nan 8.240 nan 0.000 0.445 116 N N 0.880 119.473 118.700 -0.179 0.000 2.106 116 N HA -0.025 4.712 4.740 -0.005 0.000 0.188 116 N C 2.263 177.580 175.510 -0.321 0.000 1.029 116 N CA 1.239 54.124 53.050 -0.275 0.000 0.848 116 N CB -0.626 37.732 38.487 -0.215 0.000 1.007 116 N HN 0.330 nan 8.380 nan 0.000 0.423 117 S N 1.388 116.921 115.700 -0.278 0.000 2.356 117 S HA -0.016 4.451 4.470 -0.005 0.000 0.223 117 S C 2.174 176.533 174.600 -0.400 0.000 1.032 117 S CA 0.729 58.631 58.200 -0.496 0.000 1.005 117 S CB -0.398 61.991 63.200 -1.353 0.000 0.867 117 S HN 0.237 nan 8.310 nan 0.000 0.449 118 L N 1.090 122.159 121.223 -0.257 0.000 2.083 118 L HA -0.104 4.233 4.340 -0.005 0.000 0.209 118 L C 2.811 179.620 176.870 -0.101 0.000 1.083 118 L CA 1.248 56.025 54.840 -0.105 0.000 0.752 118 L CB -0.451 41.596 42.059 -0.020 0.000 0.899 118 L HN 0.256 nan 8.230 nan 0.000 0.433 119 R N -0.428 119.968 120.500 -0.174 0.000 2.081 119 R HA -0.191 4.146 4.340 -0.005 0.000 0.235 119 R C 2.357 178.538 176.300 -0.198 0.000 1.131 119 R CA 1.653 57.630 56.100 -0.205 0.000 0.960 119 R CB -0.349 29.777 30.300 -0.290 0.000 0.856 119 R HN 0.325 nan 8.270 nan 0.000 0.436 120 Y N 0.637 120.851 120.300 -0.144 0.000 2.224 120 Y HA -0.194 4.355 4.550 -0.003 0.000 0.289 120 Y C 2.313 178.108 175.900 -0.174 0.000 1.146 120 Y CA 0.900 58.908 58.100 -0.152 0.000 1.182 120 Y CB -0.048 38.333 38.460 -0.132 0.000 0.983 120 Y HN 0.056 nan 8.280 nan 0.000 0.524 121 L N -0.263 120.986 121.223 0.043 0.000 2.046 121 L HA -0.278 4.059 4.340 -0.005 0.000 0.208 121 L C 2.558 179.400 176.870 -0.047 0.000 1.077 121 L CA 1.523 56.405 54.840 0.069 0.000 0.747 121 L CB -0.548 41.593 42.059 0.137 0.000 0.896 121 L HN 0.286 nan 8.230 nan 0.000 0.432 122 Q N -0.080 119.697 119.800 -0.038 0.000 2.226 122 Q HA -0.236 4.101 4.340 -0.005 0.000 0.204 122 Q C 1.997 177.930 176.000 -0.111 0.000 0.975 122 Q CA 1.356 57.133 55.803 -0.043 0.000 0.866 122 Q CB 0.126 28.841 28.738 -0.038 0.000 0.915 122 Q HN 0.541 nan 8.270 nan 0.000 0.440 123 Q N -0.258 119.449 119.800 -0.155 0.000 2.425 123 Q HA 0.020 4.357 4.340 -0.005 0.000 0.204 123 Q C -0.368 175.432 176.000 -0.335 0.000 0.933 123 Q CA 0.196 55.893 55.803 -0.177 0.000 0.939 123 Q CB 0.482 29.157 28.738 -0.105 0.000 1.044 123 Q HN 0.193 nan 8.270 nan 0.000 0.513 124 K N 0.395 120.426 120.400 -0.615 0.000 3.117 124 K HA -0.195 4.122 4.320 -0.005 0.000 0.269 124 K C -0.663 175.187 176.600 -1.249 0.000 1.098 124 K CA 0.502 55.973 56.287 -1.360 0.000 0.785 124 K CB -1.188 30.832 32.500 -0.800 0.000 1.242 124 K HN 0.232 nan 8.250 nan 0.000 0.491 125 R N 0.248 120.313 120.500 -0.727 0.000 3.436 125 R HA 0.104 4.441 4.340 -0.005 0.000 0.247 125 R C 0.746 176.896 176.300 -0.251 0.000 1.434 125 R CA -0.379 55.490 56.100 -0.386 0.000 1.543 125 R CB -0.133 30.076 30.300 -0.153 0.000 1.289 125 R HN 0.270 nan 8.270 nan 0.000 0.664 126 W N 0.728 122.046 121.300 0.031 0.000 2.302 126 W HA -0.247 4.410 4.660 -0.003 0.000 0.320 126 W C 1.290 177.831 176.519 0.036 0.000 1.241 126 W CA 0.706 58.083 57.345 0.054 0.000 1.264 126 W CB -0.139 29.358 29.460 0.061 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.483 127 D N 0.063 120.579 120.400 0.193 0.000 2.117 127 D HA -0.155 4.482 4.640 -0.005 0.000 0.197 127 D C 1.829 178.122 176.300 -0.011 0.000 0.987 127 D CA 1.586 55.643 54.000 0.095 0.000 0.829 127 D CB -0.587 40.245 40.800 0.054 0.000 0.961 127 D HN 0.314 nan 8.370 nan 0.000 0.460 128 E N 0.419 120.529 120.200 -0.151 0.000 2.106 128 E HA -0.100 4.247 4.350 -0.005 0.000 0.192 128 E C 2.097 178.452 176.600 -0.409 0.000 0.984 128 E CA 0.916 57.070 56.400 -0.410 0.000 0.806 128 E CB -0.059 29.185 29.700 -0.761 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.458 129 A N 1.700 124.422 122.820 -0.164 0.000 1.877 129 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 129 A C 2.441 180.195 177.584 0.283 0.000 1.186 129 A CA 1.777 53.876 52.037 0.103 0.000 0.620 129 A CB -0.781 18.395 19.000 0.292 0.000 0.822 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.648 122.361 122.820 0.315 0.000 1.908 130 A HA -0.068 4.249 4.320 -0.005 0.000 0.218 130 A C 2.261 179.996 177.584 0.252 0.000 1.181 130 A CA 1.951 54.207 52.037 0.365 0.000 0.627 130 A CB -1.060 18.098 19.000 0.264 0.000 0.818 130 A HN 0.424 nan 8.150 nan 0.000 0.445 131 V N 1.047 121.020 119.914 0.098 0.000 2.343 131 V HA -0.279 3.838 4.120 -0.005 0.000 0.247 131 V C 2.510 178.629 176.094 0.043 0.000 1.051 131 V CA 2.222 64.537 62.300 0.025 0.000 1.036 131 V CB -0.874 30.925 31.823 -0.041 0.000 0.654 131 V HN 0.756 nan 8.190 nan 0.000 0.451 132 N N -0.464 118.264 118.700 0.047 0.000 2.188 132 N HA -0.159 4.578 4.740 -0.005 0.000 0.184 132 N C 1.924 177.525 175.510 0.151 0.000 1.018 132 N CA 1.471 54.560 53.050 0.066 0.000 0.858 132 N CB -0.157 38.392 38.487 0.103 0.000 0.989 132 N HN 0.490 nan 8.380 nan 0.000 0.426 133 F N 1.257 121.362 119.950 0.258 0.000 2.269 133 F HA -0.050 4.474 4.527 -0.004 0.000 0.301 133 F C 2.443 178.509 175.800 0.443 0.000 1.082 133 F CA 0.867 59.142 58.000 0.460 0.000 1.360 133 F CB -0.023 39.280 39.000 0.505 0.000 1.041 133 F HN 0.104 nan 8.300 nan 0.000 0.512 134 A N -0.410 122.588 122.820 0.297 0.000 2.119 134 A HA -0.080 4.237 4.320 -0.005 0.000 0.217 134 A C 1.227 178.711 177.584 -0.168 0.000 1.153 134 A CA 0.550 52.437 52.037 -0.250 0.000 0.692 134 A CB -0.451 18.062 19.000 -0.811 0.000 0.799 134 A HN 0.204 nan 8.150 nan 0.000 0.458 135 K N 1.765 122.190 120.400 0.043 0.000 2.502 135 K HA 0.246 4.563 4.320 -0.005 0.000 0.244 135 K C -0.591 176.085 176.600 0.126 0.000 1.249 135 K CA 0.212 56.526 56.287 0.046 0.000 1.193 135 K CB -0.119 32.392 32.500 0.020 0.000 1.674 135 K HN 0.503 nan 8.250 nan 0.000 0.302 136 S N -1.230 114.613 115.700 0.239 0.000 2.565 136 S HA 0.276 4.743 4.470 -0.005 0.000 0.269 136 S C 0.528 175.330 174.600 0.336 0.000 1.153 136 S CA -1.168 57.204 58.200 0.287 0.000 0.835 136 S CB 1.940 65.474 63.200 0.557 0.000 1.122 136 S HN 0.466 nan 8.310 nan 0.000 0.462 137 R N -0.123 120.543 120.500 0.277 0.000 2.096 137 R HA -0.120 4.217 4.340 -0.005 0.000 0.235 137 R C 1.874 178.384 176.300 0.350 0.000 1.127 137 R CA 2.028 58.280 56.100 0.254 0.000 0.968 137 R CB -0.513 29.908 30.300 0.202 0.000 0.861 137 R HN 0.801 nan 8.270 nan 0.000 0.440 138 W N 0.756 122.242 121.300 0.310 0.000 2.317 138 W HA -0.328 4.330 4.660 -0.004 0.000 0.318 138 W C 1.889 178.560 176.519 0.252 0.000 1.227 138 W CA 2.052 59.582 57.345 0.308 0.000 1.269 138 W CB -0.966 28.768 29.460 0.457 0.000 1.155 138 W HN 0.215 nan 8.180 nan 0.000 0.484 139 Y N 1.751 122.084 120.300 0.056 0.000 2.145 139 Y HA -0.278 4.269 4.550 -0.005 0.000 0.286 139 Y C 2.511 178.327 175.900 -0.141 0.000 1.145 139 Y CA 2.688 60.636 58.100 -0.253 0.000 1.148 139 Y CB -1.026 37.437 38.460 0.005 0.000 0.981 139 Y HN -0.040 nan 8.280 nan 0.000 0.507 140 N N -0.071 118.727 118.700 0.164 0.000 2.104 140 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 140 N C 1.623 177.098 175.510 -0.059 0.000 1.024 140 N CA 1.655 54.746 53.050 0.068 0.000 0.853 140 N CB -0.223 38.348 38.487 0.140 0.000 1.008 140 N HN 0.547 nan 8.380 nan 0.000 0.424 141 Q N -0.162 119.620 119.800 -0.030 0.000 2.123 141 Q HA -0.012 4.325 4.340 -0.005 0.000 0.199 141 Q C 0.653 176.583 176.000 -0.116 0.000 0.966 141 Q CA 0.978 56.757 55.803 -0.041 0.000 0.845 141 Q CB -0.117 28.640 28.738 0.032 0.000 0.907 141 Q HN 0.427 nan 8.270 nan 0.000 0.439 142 T N -1.688 112.730 114.554 -0.227 0.000 3.410 142 T HA 0.285 4.632 4.350 -0.005 0.000 0.328 142 T C -2.346 172.066 174.700 -0.480 0.000 1.567 142 T CA -1.502 60.437 62.100 -0.268 0.000 1.626 142 T CB 1.447 70.210 68.868 -0.175 0.000 0.939 142 T HN -0.096 nan 8.240 nan 0.000 0.656 143 P HA -0.030 nan 4.420 nan 0.000 0.219 143 P C 1.129 178.116 177.300 -0.522 0.000 1.150 143 P CA 0.846 63.490 63.100 -0.760 0.000 0.814 143 P CB 0.266 31.570 31.700 -0.659 0.000 0.787 144 N N 0.116 118.621 118.700 -0.326 0.000 2.142 144 N HA -0.124 4.613 4.740 -0.005 0.000 0.186 144 N C 2.008 177.382 175.510 -0.226 0.000 1.023 144 N CA 0.924 53.834 53.050 -0.234 0.000 0.852 144 N CB -0.777 37.611 38.487 -0.166 0.000 0.998 144 N HN 0.172 nan 8.380 nan 0.000 0.424 145 R N 0.831 121.201 120.500 -0.217 0.000 2.081 145 R HA 0.003 4.340 4.340 -0.005 0.000 0.235 145 R C 1.962 178.160 176.300 -0.170 0.000 1.131 145 R CA 1.379 57.396 56.100 -0.139 0.000 0.960 145 R CB -0.203 30.066 30.300 -0.051 0.000 0.856 145 R HN 0.158 nan 8.270 nan 0.000 0.436 146 A N 1.328 123.883 122.820 -0.441 0.000 1.902 146 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 146 A C 1.998 179.441 177.584 -0.235 0.000 1.181 146 A CA 1.561 53.168 52.037 -0.717 0.000 0.623 146 A CB -0.373 17.707 19.000 -1.533 0.000 0.818 146 A HN 0.348 nan 8.150 nan 0.000 0.443 147 K N -0.627 119.657 120.400 -0.193 0.000 2.063 147 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 147 K C 2.340 178.929 176.600 -0.018 0.000 1.048 147 K CA 1.541 57.818 56.287 -0.016 0.000 0.928 147 K CB -0.205 32.266 32.500 -0.048 0.000 0.713 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 R N 0.446 120.894 120.500 -0.086 0.000 2.073 148 R HA -0.069 4.268 4.340 -0.005 0.000 0.234 148 R C 2.334 178.659 176.300 0.042 0.000 1.134 148 R CA 1.118 57.155 56.100 -0.105 0.000 0.952 148 R CB -0.274 29.825 30.300 -0.334 0.000 0.850 148 R HN 0.154 nan 8.270 nan 0.000 0.433 149 I N 1.032 121.657 120.570 0.093 0.000 2.226 149 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 149 I C 2.422 178.513 176.117 -0.043 0.000 1.100 149 I CA 1.478 62.803 61.300 0.042 0.000 1.374 149 I CB -0.759 37.370 38.000 0.216 0.000 1.057 149 I HN 0.184 nan 8.210 nan 0.000 0.413 150 I N 0.620 121.276 120.570 0.143 0.000 2.264 150 I HA -0.292 3.875 4.170 -0.005 0.000 0.248 150 I C 2.425 178.633 176.117 0.151 0.000 1.111 150 I CA 1.477 62.912 61.300 0.225 0.000 1.382 150 I CB -0.522 37.647 38.000 0.281 0.000 1.060 150 I HN 0.214 nan 8.210 nan 0.000 0.418 151 T N 0.321 114.919 114.554 0.073 0.000 2.833 151 T HA -0.106 4.241 4.350 -0.005 0.000 0.269 151 T C 1.991 176.675 174.700 -0.026 0.000 1.054 151 T CA 1.045 63.167 62.100 0.038 0.000 1.135 151 T CB -0.176 68.702 68.868 0.017 0.000 0.869 151 T HN 0.119 nan 8.240 nan 0.000 0.466 152 V N 0.635 120.497 119.914 -0.087 0.000 2.307 152 V HA -0.108 4.009 4.120 -0.005 0.000 0.245 152 V C 2.016 177.944 176.094 -0.277 0.000 1.045 152 V CA 1.627 63.780 62.300 -0.245 0.000 1.024 152 V CB -0.729 30.883 31.823 -0.352 0.000 0.651 152 V HN 0.500 nan 8.190 nan 0.000 0.449 153 F N -0.169 119.692 119.950 -0.149 0.000 2.234 153 F HA -0.126 4.399 4.527 -0.004 0.000 0.299 153 F C 2.684 178.393 175.800 -0.151 0.000 1.087 153 F CA 1.522 59.437 58.000 -0.142 0.000 1.340 153 F CB -0.148 38.858 39.000 0.009 0.000 1.031 153 F HN -0.027 nan 8.300 nan 0.000 0.500 154 R N 0.263 120.845 120.500 0.137 0.000 2.073 154 R HA -0.129 4.208 4.340 -0.005 0.000 0.229 154 R C 2.128 178.360 176.300 -0.114 0.000 1.120 154 R CA 1.941 58.105 56.100 0.106 0.000 0.967 154 R CB -0.302 30.081 30.300 0.137 0.000 0.862 154 R HN 0.323 nan 8.270 nan 0.000 0.436 155 T N -4.633 109.815 114.554 -0.176 0.000 3.015 155 T HA 0.211 4.558 4.350 -0.005 0.000 0.250 155 T C 1.226 175.723 174.700 -0.339 0.000 1.057 155 T CA 0.494 62.465 62.100 -0.215 0.000 1.066 155 T CB 0.778 69.575 68.868 -0.118 0.000 0.959 155 T HN 0.364 nan 8.240 nan 0.000 0.488 156 G N 1.806 110.353 108.800 -0.422 0.000 2.160 156 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.251 156 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.251 156 G C 0.197 174.848 174.900 -0.414 0.000 1.008 156 G CA 0.695 45.513 45.100 -0.471 0.000 0.724 156 G HN 1.300 nan 8.290 nan 0.000 0.514 157 T N -4.352 109.985 114.554 -0.362 0.000 2.916 157 T HA 0.590 4.937 4.350 -0.005 0.000 0.292 157 T C 0.352 174.887 174.700 -0.275 0.000 1.064 157 T CA -0.598 61.332 62.100 -0.283 0.000 1.011 157 T CB 1.523 70.329 68.868 -0.102 0.000 1.152 157 T HN 0.312 nan 8.240 nan 0.000 0.510 158 W N 0.350 121.639 121.300 -0.019 0.000 3.325 158 W HA 0.242 4.899 4.660 -0.004 0.000 0.370 158 W C 0.832 177.394 176.519 0.072 0.000 1.169 158 W CA -0.605 56.757 57.345 0.029 0.000 1.874 158 W CB 0.153 29.613 29.460 -0.000 0.000 1.076 158 W HN 0.758 nan 8.180 nan 0.000 0.684 159 D N 0.952 121.480 120.400 0.214 0.000 2.172 159 D HA -0.246 4.391 4.640 -0.005 0.000 0.196 159 D C 2.231 178.603 176.300 0.120 0.000 0.999 159 D CA 1.874 55.955 54.000 0.135 0.000 0.856 159 D CB -0.544 40.293 40.800 0.062 0.000 0.934 159 D HN 0.183 nan 8.370 nan 0.000 0.453 160 A N -0.789 122.105 122.820 0.123 0.000 2.121 160 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 160 A C 1.410 178.932 177.584 -0.103 0.000 1.154 160 A CA 0.805 52.839 52.037 -0.005 0.000 0.679 160 A CB -0.561 18.398 19.000 -0.068 0.000 0.795 160 A HN 0.313 nan 8.150 nan 0.000 0.458 161 Y N -0.765 119.593 120.300 0.097 0.000 2.458 161 Y HA 0.252 4.799 4.550 -0.005 0.000 0.256 161 Y C 0.857 176.771 175.900 0.023 0.000 1.159 161 Y CA -0.096 58.043 58.100 0.065 0.000 1.261 161 Y CB 0.291 38.813 38.460 0.103 0.000 1.119 161 Y HN 0.053 nan 8.280 nan 0.000 0.524 162 K N 1.410 121.898 120.400 0.146 0.000 2.270 162 K HA 0.062 4.379 4.320 -0.005 0.000 0.276 162 K C 0.347 176.966 176.600 0.032 0.000 1.023 162 K CA 0.400 56.732 56.287 0.076 0.000 0.955 162 K CB 0.222 32.765 32.500 0.072 0.000 0.975 162 K HN 0.287 nan 8.250 nan 0.000 0.471 163 N N 0.359 119.069 118.700 0.016 0.000 2.979 163 N HA -0.189 4.548 4.740 -0.005 0.000 0.234 163 N C -0.611 174.894 175.510 -0.008 0.000 0.938 163 N CA 0.835 53.884 53.050 -0.001 0.000 0.961 163 N CB -1.371 37.112 38.487 -0.007 0.000 1.089 163 N HN 0.313 nan 8.380 nan 0.000 0.576 164 L N 0.000 121.226 121.223 0.005 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.841 54.840 0.002 0.000 0.813 164 L CB 0.000 42.060 42.059 0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502