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 3mcj_1_D DATA FIRST_RESID 5 DATA SEQUENCE KAVIGVVTIS DRAXXXXXED ISGKAIIDYL KDVIITPFEV EYRVIPDERD DATA SEQUENCE LIEKTLIELA DEKGCSLILT TGGTGPAPRD VTPEATEAVC EKMLPGFGEL DATA SEQUENCE MRQVSLKQVP TAILSRQTAG IRGSCLIVNL PGKPQSIKVC LDAVMPAIPY DATA SEQUENCE CIDLIGGAYI DTDPNKVKAF RPKK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.644 176.600 0.074 0.000 0.988 5 K CA 0.000 56.324 56.287 0.061 0.000 0.838 5 K CB 0.000 32.527 32.500 0.045 0.000 1.064 6 A N 2.632 125.512 122.820 0.099 0.000 2.438 6 A HA 0.445 4.765 4.320 0.000 0.000 0.280 6 A C -0.108 177.563 177.584 0.144 0.000 1.160 6 A CA 0.027 52.138 52.037 0.123 0.000 0.821 6 A CB 0.013 19.112 19.000 0.165 0.000 1.101 6 A HN 0.324 nan 8.150 nan 0.000 0.515 7 V N 5.012 124.997 119.914 0.118 0.000 2.525 7 V HA 0.375 4.495 4.120 0.000 0.000 0.299 7 V C -0.369 175.795 176.094 0.116 0.000 1.034 7 V CA -0.204 62.171 62.300 0.124 0.000 0.863 7 V CB 1.566 33.435 31.823 0.078 0.000 0.999 7 V HN 0.750 nan 8.190 nan 0.000 0.423 8 I N 3.745 124.413 120.570 0.164 0.000 2.362 8 I HA 0.611 4.781 4.170 0.000 0.000 0.289 8 I C 0.773 176.958 176.117 0.114 0.000 0.994 8 I CA -0.376 60.991 61.300 0.113 0.000 1.158 8 I CB 1.930 39.984 38.000 0.089 0.000 1.315 8 I HN 0.727 nan 8.210 nan 0.000 0.451 9 G N 5.653 114.500 108.800 0.078 0.000 2.322 9 G HA2 0.532 4.492 3.960 0.000 0.000 0.309 9 G HA3 0.532 4.492 3.960 0.000 0.000 0.309 9 G C -0.723 174.231 174.900 0.091 0.000 1.121 9 G CA -0.272 44.878 45.100 0.084 0.000 0.886 9 G HN 0.352 nan 8.290 nan 0.000 0.447 10 V N 3.561 123.559 119.914 0.140 0.000 2.326 10 V HA 0.289 4.409 4.120 0.000 0.000 0.281 10 V C -0.183 176.029 176.094 0.198 0.000 1.015 10 V CA -0.597 61.805 62.300 0.169 0.000 0.823 10 V CB 1.331 33.275 31.823 0.201 0.000 1.009 10 V HN 0.513 nan 8.190 nan 0.000 0.436 11 V N 4.048 124.027 119.914 0.109 0.000 2.398 11 V HA 0.445 4.565 4.120 0.000 0.000 0.286 11 V C 0.368 176.495 176.094 0.056 0.000 1.026 11 V CA -0.265 62.068 62.300 0.055 0.000 0.868 11 V CB 2.015 33.848 31.823 0.018 0.000 0.982 11 V HN 0.841 nan 8.190 nan 0.000 0.443 12 T N 6.564 121.136 114.554 0.030 0.000 2.758 12 T HA 0.574 4.924 4.350 0.000 0.000 0.285 12 T C -0.056 174.642 174.700 -0.004 0.000 0.981 12 T CA -0.050 62.072 62.100 0.037 0.000 0.965 12 T CB 0.520 69.429 68.868 0.069 0.000 0.927 12 T HN 0.418 nan 8.240 nan 0.000 0.448 13 I N 3.063 123.636 120.570 0.004 0.000 2.361 13 I HA 0.253 4.423 4.170 0.000 0.000 0.282 13 I C 0.582 176.699 176.117 -0.001 0.000 1.075 13 I CA -0.418 60.878 61.300 -0.005 0.000 1.205 13 I CB 0.871 38.868 38.000 -0.004 0.000 1.406 13 I HN 0.469 nan 8.210 nan 0.000 0.481 14 S N 3.598 119.295 115.700 -0.005 0.000 2.475 14 S HA 0.129 4.599 4.470 0.000 0.000 0.281 14 S C 0.980 175.578 174.600 -0.003 0.000 1.198 14 S CA -0.736 57.464 58.200 -0.001 0.000 1.063 14 S CB 0.677 63.877 63.200 0.000 0.000 0.972 14 S HN 0.668 nan 8.310 nan 0.000 0.486 15 D N 4.768 125.168 120.400 -0.000 0.000 2.240 15 D HA -0.038 4.602 4.640 0.000 0.000 0.206 15 D C 0.992 177.291 176.300 -0.001 0.000 0.963 15 D CA 0.643 54.642 54.000 -0.001 0.000 0.863 15 D CB -0.103 40.696 40.800 -0.000 0.000 0.973 15 D HN 0.536 nan 8.370 nan 0.000 0.501 16 R N 0.763 121.264 120.500 0.001 0.000 2.449 16 R HA 0.491 4.831 4.340 0.000 0.000 0.262 16 R C 0.718 177.019 176.300 0.002 0.000 1.006 16 R CA -0.086 56.015 56.100 0.002 0.000 1.104 16 R CB 0.279 30.582 30.300 0.004 0.000 1.206 16 R HN 0.144 nan 8.270 nan 0.000 0.538 24 D N 3.884 124.324 120.400 0.066 0.000 2.432 24 D HA 0.195 4.835 4.640 0.000 0.000 0.265 24 D C 0.200 176.542 176.300 0.069 0.000 1.160 24 D CA -0.382 53.669 54.000 0.084 0.000 0.911 24 D CB 0.979 41.870 40.800 0.151 0.000 1.052 24 D HN 0.467 nan 8.370 nan 0.000 0.508 25 I N 2.013 122.609 120.570 0.044 0.000 2.617 25 I HA -0.094 4.077 4.170 0.000 0.000 0.256 25 I C 1.635 177.766 176.117 0.024 0.000 1.167 25 I CA 1.136 62.453 61.300 0.028 0.000 1.469 25 I CB 0.084 38.096 38.000 0.020 0.000 1.098 25 I HN 0.148 nan 8.210 nan 0.000 0.436 26 S N 0.800 116.521 115.700 0.034 0.000 2.344 26 S HA -0.092 4.378 4.470 0.000 0.000 0.217 26 S C 2.108 176.730 174.600 0.036 0.000 1.033 26 S CA 1.337 59.554 58.200 0.029 0.000 1.017 26 S CB -1.364 61.857 63.200 0.035 0.000 0.941 26 S HN 0.621 nan 8.310 nan 0.000 0.430 27 G N 1.665 110.514 108.800 0.081 0.000 2.505 27 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 27 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 27 G C 1.341 176.195 174.900 -0.077 0.000 1.145 27 G CA 1.497 46.655 45.100 0.096 0.000 0.761 27 G HN 0.516 nan 8.290 nan 0.000 0.571 28 K N 0.529 120.880 120.400 -0.081 0.000 2.103 28 K HA 0.188 4.508 4.320 0.000 0.000 0.204 28 K C 2.782 179.355 176.600 -0.045 0.000 1.052 28 K CA 1.138 57.356 56.287 -0.114 0.000 0.945 28 K CB -0.316 32.143 32.500 -0.068 0.000 0.722 28 K HN 0.199 nan 8.250 nan 0.000 0.443 29 A N 1.245 124.058 122.820 -0.012 0.000 1.940 29 A HA -0.146 4.175 4.320 0.000 0.000 0.219 29 A C 2.034 179.637 177.584 0.032 0.000 1.176 29 A CA 1.497 53.541 52.037 0.011 0.000 0.631 29 A CB -0.550 18.451 19.000 0.001 0.000 0.814 29 A HN 0.356 nan 8.150 nan 0.000 0.446 30 I N -0.214 120.364 120.570 0.014 0.000 2.193 30 I HA -0.188 3.982 4.170 0.000 0.000 0.240 30 I C 2.144 178.307 176.117 0.077 0.000 1.084 30 I CA 0.768 62.092 61.300 0.041 0.000 1.365 30 I CB -0.298 37.717 38.000 0.025 0.000 1.064 30 I HN 0.216 nan 8.210 nan 0.000 0.410 31 I N 0.998 121.573 120.570 0.007 0.000 2.264 31 I HA -0.295 3.876 4.170 0.000 0.000 0.248 31 I C 2.073 178.225 176.117 0.058 0.000 1.111 31 I CA 1.767 63.072 61.300 0.009 0.000 1.382 31 I CB -1.352 36.578 38.000 -0.115 0.000 1.060 31 I HN 0.267 nan 8.210 nan 0.000 0.418 32 D N -0.133 120.297 120.400 0.050 0.000 2.117 32 D HA -0.221 4.419 4.640 0.000 0.000 0.198 32 D C 2.104 178.466 176.300 0.105 0.000 0.982 32 D CA 1.059 55.097 54.000 0.064 0.000 0.828 32 D CB -0.480 40.352 40.800 0.053 0.000 0.967 32 D HN 0.304 nan 8.370 nan 0.000 0.464 33 Y N 1.435 121.734 120.300 -0.002 0.000 2.097 33 Y HA -0.205 4.346 4.550 0.000 0.000 0.282 33 Y C 2.156 178.049 175.900 -0.011 0.000 1.152 33 Y CA 1.364 59.460 58.100 -0.007 0.000 1.136 33 Y CB -0.504 37.947 38.460 -0.014 0.000 0.975 33 Y HN -0.074 nan 8.280 nan 0.000 0.498 34 L N -0.190 121.077 121.223 0.074 0.000 1.956 34 L HA -0.334 4.007 4.340 0.000 0.000 0.216 34 L C 2.389 179.256 176.870 -0.005 0.000 1.073 34 L CA 2.153 56.956 54.840 -0.061 0.000 0.762 34 L CB -0.692 41.362 42.059 -0.008 0.000 0.889 34 L HN 0.084 nan 8.230 nan 0.000 0.433 35 K N -0.227 120.278 120.400 0.175 0.000 2.218 35 K HA -0.235 4.085 4.320 0.000 0.000 0.205 35 K C 1.629 178.262 176.600 0.054 0.000 1.046 35 K CA 1.607 58.012 56.287 0.196 0.000 0.933 35 K CB -0.309 32.266 32.500 0.125 0.000 0.728 35 K HN 0.295 nan 8.250 nan 0.000 0.454 36 D N -0.802 119.576 120.400 -0.036 0.000 2.277 36 D HA -0.086 4.554 4.640 0.000 0.000 0.208 36 D C 1.430 177.634 176.300 -0.161 0.000 0.962 36 D CA 0.928 54.873 54.000 -0.091 0.000 0.865 36 D CB 0.480 41.216 40.800 -0.105 0.000 0.939 36 D HN 0.082 nan 8.370 nan 0.000 0.510 37 V N -1.597 118.168 119.914 -0.249 0.000 3.013 37 V HA 0.310 4.431 4.120 0.000 0.000 0.238 37 V C 1.279 177.275 176.094 -0.163 0.000 1.161 37 V CA -0.300 61.843 62.300 -0.261 0.000 1.170 37 V CB -0.477 31.074 31.823 -0.453 0.000 0.917 37 V HN -0.042 nan 8.190 nan 0.000 0.478 38 I N 1.987 122.454 120.570 -0.171 0.000 2.813 38 I HA 0.085 4.255 4.170 0.000 0.000 0.287 38 I C 1.359 177.482 176.117 0.011 0.000 1.196 38 I CA 0.987 62.210 61.300 -0.130 0.000 1.421 38 I CB 0.854 38.669 38.000 -0.308 0.000 1.365 38 I HN 0.450 nan 8.210 nan 0.000 0.591 39 I N 0.197 120.778 120.570 0.019 0.000 4.456 39 I HA 0.146 4.317 4.170 0.000 0.000 0.329 39 I C 0.817 176.990 176.117 0.093 0.000 1.313 39 I CA -0.211 61.121 61.300 0.054 0.000 1.205 39 I CB 0.499 38.516 38.000 0.028 0.000 1.179 39 I HN 0.600 nan 8.210 nan 0.000 0.419 40 T N 0.935 115.551 114.554 0.103 0.000 2.902 40 T HA 0.508 4.859 4.350 0.000 0.000 0.280 40 T C -2.451 172.382 174.700 0.222 0.000 0.992 40 T CA -1.678 60.506 62.100 0.140 0.000 1.015 40 T CB 0.875 69.808 68.868 0.108 0.000 1.044 40 T HN 0.034 nan 8.240 nan 0.000 0.520 41 P HA 0.317 nan 4.420 nan 0.000 0.271 41 P C -1.037 176.393 177.300 0.217 0.000 1.220 41 P CA -0.220 62.955 63.100 0.126 0.000 0.768 41 P CB -0.139 31.602 31.700 0.068 0.000 0.848 42 F N -0.746 119.210 119.950 0.010 0.000 2.650 42 F HA 0.632 5.159 4.527 0.000 0.000 0.310 42 F C -0.663 175.142 175.800 0.010 0.000 1.112 42 F CA -1.319 56.687 58.000 0.009 0.000 0.986 42 F CB 1.240 40.240 39.000 -0.000 0.000 1.285 42 F HN 0.126 nan 8.300 nan 0.000 0.440 43 E N 1.097 121.324 120.200 0.045 0.000 2.302 43 E HA 0.770 5.121 4.350 0.000 0.000 0.255 43 E C -1.119 175.554 176.600 0.122 0.000 1.099 43 E CA -0.876 55.502 56.400 -0.036 0.000 0.929 43 E CB 2.088 31.794 29.700 0.009 0.000 1.203 43 E HN 0.709 nan 8.360 nan 0.000 0.459 44 V N -1.696 118.263 119.914 0.074 0.000 2.841 44 V HA 0.598 4.718 4.120 0.000 0.000 0.310 44 V C -1.000 175.161 176.094 0.113 0.000 1.090 44 V CA -0.789 61.594 62.300 0.137 0.000 0.930 44 V CB 2.058 33.959 31.823 0.129 0.000 1.014 44 V HN 0.505 nan 8.190 nan 0.000 0.425 45 E N 3.103 123.383 120.200 0.133 0.000 2.795 45 E HA 0.268 4.618 4.350 0.000 0.000 0.226 45 E C -1.636 175.068 176.600 0.174 0.000 1.088 45 E CA -0.374 56.098 56.400 0.120 0.000 0.812 45 E CB 1.423 31.172 29.700 0.082 0.000 1.328 45 E HN 0.796 nan 8.360 nan 0.000 0.410 46 Y N 2.889 123.209 120.300 0.033 0.000 2.377 46 Y HA 0.208 4.758 4.550 0.000 0.000 0.330 46 Y C -0.377 175.535 175.900 0.020 0.000 1.108 46 Y CA -0.239 57.879 58.100 0.029 0.000 1.308 46 Y CB 0.461 38.939 38.460 0.030 0.000 1.216 46 Y HN 0.117 nan 8.280 nan 0.000 0.518 47 R N 4.993 125.336 120.500 -0.262 0.000 2.533 47 R HA 0.476 4.816 4.340 0.000 0.000 0.288 47 R C -1.859 174.203 176.300 -0.398 0.000 1.039 47 R CA -0.969 54.938 56.100 -0.322 0.000 0.909 47 R CB 1.439 31.670 30.300 -0.115 0.000 1.195 47 R HN 0.462 nan 8.270 nan 0.000 0.438 48 V N 5.456 125.122 119.914 -0.413 0.000 2.350 48 V HA 0.579 4.700 4.120 0.000 0.000 0.285 48 V C 0.087 176.094 176.094 -0.146 0.000 1.014 48 V CA -0.508 61.633 62.300 -0.265 0.000 0.831 48 V CB 1.375 33.033 31.823 -0.275 0.000 1.000 48 V HN 0.560 nan 8.190 nan 0.000 0.433 49 I N 5.720 126.236 120.570 -0.090 0.000 2.865 49 I HA 0.551 4.722 4.170 0.000 0.000 0.302 49 I C -2.571 173.524 176.117 -0.038 0.000 1.140 49 I CA -2.359 58.905 61.300 -0.060 0.000 1.021 49 I CB 2.999 40.967 38.000 -0.054 0.000 1.233 49 I HN 0.343 nan 8.210 nan 0.000 0.427 50 P HA 0.032 nan 4.420 nan 0.000 0.272 50 P C -0.808 176.482 177.300 -0.017 0.000 1.223 50 P CA -0.107 62.981 63.100 -0.020 0.000 0.784 50 P CB 0.497 32.187 31.700 -0.018 0.000 0.923 51 D N 0.541 120.934 120.400 -0.012 0.000 2.745 51 D HA -0.025 4.615 4.640 0.000 0.000 0.229 51 D C -0.028 176.266 176.300 -0.010 0.000 1.088 51 D CA 0.167 54.161 54.000 -0.010 0.000 1.054 51 D CB -0.385 40.411 40.800 -0.007 0.000 1.132 51 D HN 0.424 nan 8.370 nan 0.000 0.464 52 E N 1.258 121.451 120.200 -0.011 0.000 2.081 52 E HA 0.079 4.430 4.350 0.000 0.000 0.281 52 E C 1.147 177.741 176.600 -0.010 0.000 0.986 52 E CA -0.757 55.637 56.400 -0.010 0.000 0.796 52 E CB 1.000 30.693 29.700 -0.012 0.000 1.085 52 E HN 0.004 nan 8.360 nan 0.000 0.398 53 R N 4.100 124.595 120.500 -0.009 0.000 2.136 53 R HA -0.261 4.079 4.340 0.000 0.000 0.242 53 R C 1.452 177.747 176.300 -0.009 0.000 1.131 53 R CA 2.610 58.705 56.100 -0.008 0.000 0.937 53 R CB -0.472 29.824 30.300 -0.007 0.000 0.863 53 R HN 0.683 nan 8.270 nan 0.000 0.435 54 D N -0.583 119.812 120.400 -0.009 0.000 2.116 54 D HA -0.171 4.470 4.640 0.000 0.000 0.193 54 D C 1.832 178.126 176.300 -0.010 0.000 0.998 54 D CA 1.624 55.619 54.000 -0.009 0.000 0.836 54 D CB -0.127 40.668 40.800 -0.008 0.000 0.951 54 D HN 0.249 nan 8.370 nan 0.000 0.449 55 L N 0.941 122.157 121.223 -0.012 0.000 2.093 55 L HA -0.058 4.282 4.340 0.000 0.000 0.208 55 L C 2.271 179.132 176.870 -0.015 0.000 1.085 55 L CA 1.138 55.970 54.840 -0.014 0.000 0.755 55 L CB -0.541 41.508 42.059 -0.016 0.000 0.904 55 L HN 0.052 nan 8.230 nan 0.000 0.435 56 I N -0.418 120.143 120.570 -0.014 0.000 2.163 56 I HA -0.306 3.864 4.170 0.000 0.000 0.243 56 I C 2.370 178.479 176.117 -0.014 0.000 1.085 56 I CA 1.639 62.930 61.300 -0.014 0.000 1.347 56 I CB -0.489 37.503 38.000 -0.013 0.000 1.044 56 I HN 0.349 nan 8.210 nan 0.000 0.408 57 E N 1.172 121.364 120.200 -0.013 0.000 2.051 57 E HA -0.242 4.108 4.350 0.000 0.000 0.192 57 E C 2.168 178.761 176.600 -0.012 0.000 0.991 57 E CA 1.242 57.635 56.400 -0.012 0.000 0.799 57 E CB -0.139 29.555 29.700 -0.011 0.000 0.748 57 E HN 0.446 nan 8.360 nan 0.000 0.449 58 K N 0.299 120.692 120.400 -0.011 0.000 2.103 58 K HA -0.114 4.206 4.320 0.000 0.000 0.207 58 K C 2.242 178.835 176.600 -0.011 0.000 1.048 58 K CA 1.688 57.968 56.287 -0.011 0.000 0.930 58 K CB -0.144 32.349 32.500 -0.011 0.000 0.716 58 K HN 0.052 nan 8.250 nan 0.000 0.444 59 T N 1.185 115.731 114.554 -0.013 0.000 2.770 59 T HA -0.066 4.284 4.350 0.000 0.000 0.263 59 T C 1.663 176.357 174.700 -0.010 0.000 1.039 59 T CA 0.834 62.925 62.100 -0.014 0.000 1.142 59 T CB -0.130 68.726 68.868 -0.019 0.000 0.868 59 T HN -0.038 nan 8.240 nan 0.000 0.435 60 L N 0.896 122.112 121.223 -0.011 0.000 1.989 60 L HA 0.001 4.341 4.340 0.000 0.000 0.211 60 L C 2.379 179.243 176.870 -0.010 0.000 1.071 60 L CA 1.476 56.310 54.840 -0.011 0.000 0.749 60 L CB -0.874 41.175 42.059 -0.015 0.000 0.890 60 L HN 0.279 nan 8.230 nan 0.000 0.431 61 I N -0.818 119.746 120.570 -0.010 0.000 2.163 61 I HA -0.343 3.827 4.170 0.000 0.000 0.243 61 I C 2.585 178.698 176.117 -0.006 0.000 1.085 61 I CA 1.596 62.891 61.300 -0.009 0.000 1.347 61 I CB -0.340 37.655 38.000 -0.009 0.000 1.044 61 I HN 0.438 nan 8.210 nan 0.000 0.408 62 E N 1.011 121.208 120.200 -0.005 0.000 2.051 62 E HA -0.246 4.104 4.350 0.000 0.000 0.192 62 E C 2.235 178.836 176.600 0.002 0.000 0.991 62 E CA 1.298 57.696 56.400 -0.002 0.000 0.799 62 E CB 0.051 29.749 29.700 -0.004 0.000 0.748 62 E HN 0.271 nan 8.360 nan 0.000 0.449 63 L N 0.516 121.741 121.223 0.003 0.000 2.131 63 L HA -0.119 4.221 4.340 0.000 0.000 0.210 63 L C 2.229 179.105 176.870 0.010 0.000 1.092 63 L CA 1.764 56.611 54.840 0.011 0.000 0.759 63 L CB -0.607 41.461 42.059 0.015 0.000 0.903 63 L HN 0.199 nan 8.230 nan 0.000 0.435 64 A N -0.755 122.067 122.820 0.003 0.000 1.850 64 A HA -0.109 4.211 4.320 0.000 0.000 0.212 64 A C 1.973 179.558 177.584 0.002 0.000 1.208 64 A CA 1.373 53.411 52.037 0.001 0.000 0.609 64 A CB -0.643 18.353 19.000 -0.007 0.000 0.860 64 A HN 0.333 nan 8.150 nan 0.000 0.448 65 D N -0.200 120.200 120.400 0.000 0.000 2.077 65 D HA -0.091 4.550 4.640 0.000 0.000 0.193 65 D C 1.983 178.285 176.300 0.004 0.000 0.989 65 D CA 1.660 55.660 54.000 0.001 0.000 0.831 65 D CB -0.332 40.467 40.800 -0.001 0.000 0.979 65 D HN 0.370 nan 8.370 nan 0.000 0.449 66 E N 0.209 120.411 120.200 0.004 0.000 2.015 66 E HA -0.035 4.315 4.350 0.000 0.000 0.191 66 E C 1.715 178.321 176.600 0.010 0.000 0.991 66 E CA 1.006 57.409 56.400 0.006 0.000 0.802 66 E CB 0.000 29.703 29.700 0.005 0.000 0.759 66 E HN 0.036 nan 8.360 nan 0.000 0.447 67 K N -0.428 119.981 120.400 0.014 0.000 2.444 67 K HA 0.159 4.479 4.320 0.000 0.000 0.193 67 K C 0.513 177.127 176.600 0.023 0.000 1.024 67 K CA 0.663 56.962 56.287 0.020 0.000 1.077 67 K CB 0.119 32.634 32.500 0.026 0.000 0.833 67 K HN 0.279 nan 8.250 nan 0.000 0.517 68 G N 2.225 111.036 108.800 0.018 0.000 2.371 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.299 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.299 68 G C 0.222 175.137 174.900 0.026 0.000 1.014 68 G CA 0.114 45.225 45.100 0.019 0.000 1.097 68 G HN 0.296 nan 8.290 nan 0.000 0.512 69 C N 0.214 119.529 119.300 0.024 0.000 2.601 69 C HA 0.514 4.974 4.460 0.000 0.000 0.409 69 C C 1.984 176.984 174.990 0.017 0.000 1.293 69 C CA 0.268 59.303 59.018 0.029 0.000 2.101 69 C CB 1.345 29.102 27.740 0.028 0.000 2.639 69 C HN 0.647 nan 8.230 nan 0.000 0.592 70 S N 0.849 116.560 115.700 0.019 0.000 2.517 70 S HA 0.185 4.655 4.470 0.000 0.000 0.214 70 S C -0.078 174.515 174.600 -0.012 0.000 0.991 70 S CA 0.126 58.329 58.200 0.004 0.000 0.906 70 S CB -0.070 63.137 63.200 0.012 0.000 0.789 70 S HN 0.634 nan 8.310 nan 0.000 0.513 71 L N 0.955 122.173 121.223 -0.008 0.000 2.526 71 L HA 0.582 4.923 4.340 0.000 0.000 0.263 71 L C -1.992 174.873 176.870 -0.008 0.000 0.943 71 L CA -0.396 54.431 54.840 -0.021 0.000 0.859 71 L CB 1.511 43.553 42.059 -0.027 0.000 1.313 71 L HN -0.009 nan 8.230 nan 0.000 0.406 72 I N 6.052 126.609 120.570 -0.021 0.000 2.439 72 I HA 0.401 4.571 4.170 0.000 0.000 0.285 72 I C -1.013 175.096 176.117 -0.013 0.000 1.021 72 I CA -0.482 60.814 61.300 -0.006 0.000 1.091 72 I CB 1.717 39.710 38.000 -0.011 0.000 1.242 72 I HN 0.453 nan 8.210 nan 0.000 0.439 73 L N 6.121 127.351 121.223 0.011 0.000 2.295 73 L HA 0.568 4.909 4.340 0.000 0.000 0.285 73 L C 0.270 177.154 176.870 0.024 0.000 1.035 73 L CA -0.451 54.396 54.840 0.011 0.000 0.806 73 L CB 1.882 43.954 42.059 0.022 0.000 1.214 73 L HN 0.585 nan 8.230 nan 0.000 0.426 74 T N -1.300 113.260 114.554 0.011 0.000 2.912 74 T HA 0.577 4.927 4.350 0.000 0.000 0.288 74 T C -0.371 174.339 174.700 0.017 0.000 1.030 74 T CA -0.733 61.377 62.100 0.017 0.000 1.020 74 T CB 2.196 71.066 68.868 0.003 0.000 1.056 74 T HN 0.494 nan 8.240 nan 0.000 0.480 75 T N 0.462 115.031 114.554 0.025 0.000 2.928 75 T HA 0.669 5.019 4.350 0.000 0.000 0.296 75 T C 0.050 174.760 174.700 0.017 0.000 1.000 75 T CA 0.832 62.945 62.100 0.021 0.000 0.989 75 T CB 0.260 69.146 68.868 0.031 0.000 1.005 75 T HN 2.053 nan 8.240 nan 0.000 0.442 76 G N 2.101 110.908 108.800 0.010 0.000 2.690 76 G HA2 0.402 4.362 3.960 0.000 0.000 0.686 76 G HA3 0.402 4.362 3.960 0.000 0.000 0.686 76 G C 0.612 175.515 174.900 0.004 0.000 1.277 76 G CA 0.334 45.439 45.100 0.008 0.000 0.799 76 G HN 2.202 nan 8.290 nan 0.000 0.613 77 G N -0.892 107.910 108.800 0.002 0.000 2.182 77 G HA2 0.159 4.119 3.960 0.000 0.000 0.248 77 G HA3 0.159 4.119 3.960 0.000 0.000 0.248 77 G C 0.941 175.841 174.900 0.000 0.000 1.042 77 G CA 1.544 46.645 45.100 0.000 0.000 0.775 77 G HN 2.640 nan 8.290 nan 0.000 0.501 78 T N -2.824 111.730 114.554 0.001 0.000 3.091 78 T HA 0.586 4.937 4.350 0.000 0.000 0.277 78 T C 1.316 176.018 174.700 0.002 0.000 0.996 78 T CA 0.929 63.030 62.100 0.002 0.000 0.897 78 T CB 1.140 70.010 68.868 0.003 0.000 1.109 78 T HN 1.286 nan 8.240 nan 0.000 0.534 79 G N 2.386 111.187 108.800 0.001 0.000 2.563 79 G HA2 0.504 4.464 3.960 0.000 0.000 0.283 79 G HA3 0.504 4.464 3.960 0.000 0.000 0.283 79 G C -1.352 173.549 174.900 0.001 0.000 1.309 79 G CA -1.419 43.682 45.100 0.001 0.000 1.022 79 G HN 0.090 nan 8.290 nan 0.000 0.501 80 P HA 0.120 nan 4.420 nan 0.000 0.241 80 P C 0.688 177.988 177.300 0.000 0.000 1.191 80 P CA 0.499 63.600 63.100 0.001 0.000 0.771 80 P CB 0.129 31.829 31.700 0.001 0.000 0.929 81 A N 1.767 124.587 122.820 0.000 0.000 2.477 81 A HA 0.247 4.567 4.320 0.000 0.000 0.246 81 A C -1.109 176.475 177.584 -0.001 0.000 1.078 81 A CA -0.934 51.102 52.037 -0.000 0.000 0.770 81 A CB -0.507 18.493 19.000 -0.000 0.000 1.011 81 A HN -0.007 nan 8.150 nan 0.000 0.494 82 P HA -0.230 nan 4.420 nan 0.000 0.217 82 P C 1.327 178.626 177.300 -0.002 0.000 1.148 82 P CA 1.762 64.862 63.100 -0.001 0.000 0.834 82 P CB 0.045 31.745 31.700 -0.001 0.000 0.783 83 R N -1.231 119.268 120.500 -0.002 0.000 2.275 83 R HA 0.047 4.387 4.340 0.000 0.000 0.199 83 R C -0.226 176.073 176.300 -0.003 0.000 0.989 83 R CA 0.578 56.677 56.100 -0.002 0.000 1.016 83 R CB -0.607 29.692 30.300 -0.002 0.000 0.918 83 R HN 0.080 nan 8.270 nan 0.000 0.473 84 D N 2.476 122.875 120.400 -0.002 0.000 2.402 84 D HA 0.041 4.681 4.640 0.000 0.000 0.235 84 D C 0.670 176.969 176.300 -0.002 0.000 1.226 84 D CA 0.019 54.018 54.000 -0.002 0.000 0.918 84 D CB 1.750 42.549 40.800 -0.001 0.000 1.043 84 D HN 0.159 nan 8.370 nan 0.000 0.506 85 V N -0.066 119.846 119.914 -0.004 0.000 3.176 85 V HA 0.080 4.201 4.120 0.000 0.000 0.332 85 V C 1.542 177.632 176.094 -0.006 0.000 1.414 85 V CA -0.296 62.002 62.300 -0.005 0.000 1.133 85 V CB 0.219 32.039 31.823 -0.005 0.000 1.088 85 V HN 0.170 nan 8.190 nan 0.000 0.473 86 T N 2.059 116.610 114.554 -0.005 0.000 2.720 86 T HA -0.070 4.280 4.350 0.000 0.000 0.268 86 T C -0.234 174.461 174.700 -0.009 0.000 1.037 86 T CA 2.626 64.721 62.100 -0.007 0.000 1.144 86 T CB -0.920 67.945 68.868 -0.005 0.000 0.864 86 T HN 0.514 nan 8.240 nan 0.000 0.444 87 P HA -0.006 nan 4.420 nan 0.000 0.214 87 P C 1.367 178.662 177.300 -0.009 0.000 1.162 87 P CA 1.045 64.141 63.100 -0.007 0.000 0.879 87 P CB -0.027 31.672 31.700 -0.003 0.000 0.786 88 E N -0.438 119.758 120.200 -0.007 0.000 2.160 88 E HA -0.162 4.189 4.350 0.000 0.000 0.195 88 E C 2.022 178.617 176.600 -0.009 0.000 0.991 88 E CA 1.567 57.963 56.400 -0.007 0.000 0.810 88 E CB -0.791 28.906 29.700 -0.005 0.000 0.742 88 E HN 0.170 nan 8.360 nan 0.000 0.466 89 A N -0.050 122.764 122.820 -0.010 0.000 1.970 89 A HA -0.075 4.245 4.320 0.000 0.000 0.216 89 A C 2.253 179.827 177.584 -0.015 0.000 1.170 89 A CA 1.394 53.423 52.037 -0.012 0.000 0.645 89 A CB -0.498 18.495 19.000 -0.011 0.000 0.816 89 A HN 0.192 nan 8.150 nan 0.000 0.447 90 T N 0.323 114.866 114.554 -0.018 0.000 2.821 90 T HA -0.106 4.244 4.350 0.000 0.000 0.267 90 T C 1.678 176.363 174.700 -0.026 0.000 1.046 90 T CA 1.544 63.628 62.100 -0.025 0.000 1.139 90 T CB -0.197 68.653 68.868 -0.031 0.000 0.871 90 T HN 0.628 nan 8.240 nan 0.000 0.454 91 E N 1.315 121.504 120.200 -0.020 0.000 2.107 91 E HA 0.007 4.357 4.350 0.000 0.000 0.191 91 E C 2.518 179.109 176.600 -0.015 0.000 0.982 91 E CA 0.891 57.281 56.400 -0.017 0.000 0.809 91 E CB -0.184 29.509 29.700 -0.012 0.000 0.756 91 E HN 0.466 nan 8.360 nan 0.000 0.459 92 A N 1.401 124.213 122.820 -0.013 0.000 2.121 92 A HA -0.095 4.225 4.320 0.000 0.000 0.218 92 A C 2.307 179.883 177.584 -0.013 0.000 1.154 92 A CA 1.304 53.334 52.037 -0.012 0.000 0.679 92 A CB -0.325 18.669 19.000 -0.010 0.000 0.795 92 A HN 0.224 nan 8.150 nan 0.000 0.458 93 V N -5.150 114.754 119.914 -0.017 0.000 3.578 93 V HA 0.267 4.387 4.120 0.000 0.000 0.290 93 V C 0.521 176.602 176.094 -0.021 0.000 1.376 93 V CA -0.546 61.743 62.300 -0.018 0.000 1.083 93 V CB -1.214 30.598 31.823 -0.018 0.000 0.911 93 V HN 0.354 nan 8.190 nan 0.000 0.433 94 C N 1.509 120.794 119.300 -0.024 0.000 2.391 94 C HA 0.560 5.020 4.460 0.000 0.000 0.339 94 C C 1.516 176.493 174.990 -0.021 0.000 1.205 94 C CA -0.112 58.889 59.018 -0.028 0.000 1.937 94 C CB 1.646 29.364 27.740 -0.037 0.000 2.341 94 C HN 0.661 nan 8.230 nan 0.000 0.516 95 E N 0.372 120.560 120.200 -0.021 0.000 2.340 95 E HA 0.074 4.424 4.350 0.000 0.000 0.194 95 E C 0.155 176.747 176.600 -0.014 0.000 0.996 95 E CA 0.521 56.911 56.400 -0.015 0.000 0.869 95 E CB 0.518 30.210 29.700 -0.014 0.000 0.835 95 E HN 0.489 nan 8.360 nan 0.000 0.493 96 K N 0.803 121.192 120.400 -0.019 0.000 2.535 96 K HA 0.294 4.615 4.320 0.000 0.000 0.250 96 K C -1.338 175.250 176.600 -0.020 0.000 0.948 96 K CA -0.578 55.701 56.287 -0.014 0.000 0.796 96 K CB 1.301 33.794 32.500 -0.012 0.000 1.216 96 K HN -0.115 nan 8.250 nan 0.000 0.432 97 M N 3.944 123.538 119.600 -0.010 0.000 2.478 97 M HA 0.409 4.889 4.480 0.000 0.000 0.327 97 M C -0.388 175.921 176.300 0.015 0.000 1.187 97 M CA -0.721 54.574 55.300 -0.010 0.000 1.022 97 M CB 0.903 33.502 32.600 -0.001 0.000 1.629 97 M HN 0.479 nan 8.290 nan 0.000 0.461 98 L N 4.604 125.844 121.223 0.028 0.000 2.387 98 L HA 0.274 4.614 4.340 0.000 0.000 0.259 98 L C -1.283 175.682 176.870 0.159 0.000 1.050 98 L CA -1.334 53.574 54.840 0.114 0.000 0.922 98 L CB 0.921 43.088 42.059 0.180 0.000 1.280 98 L HN 0.460 nan 8.230 nan 0.000 0.449 99 P HA -0.192 nan 4.420 nan 0.000 0.218 99 P C 1.455 178.816 177.300 0.102 0.000 1.146 99 P CA 1.355 64.508 63.100 0.087 0.000 0.813 99 P CB 0.342 32.074 31.700 0.054 0.000 0.778 100 G N -1.203 107.667 108.800 0.115 0.000 2.448 100 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 100 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 100 G C 1.339 176.249 174.900 0.016 0.000 1.127 100 G CA 0.146 45.274 45.100 0.046 0.000 0.766 100 G HN 0.179 nan 8.290 nan 0.000 0.552 101 F N 1.329 121.281 119.950 0.004 0.000 2.060 101 F HA 0.068 4.595 4.527 0.001 0.000 0.295 101 F C 2.941 178.738 175.800 -0.004 0.000 1.120 101 F CA 1.303 59.304 58.000 0.001 0.000 1.205 101 F CB -0.485 38.515 39.000 0.000 0.000 0.986 101 F HN 0.178 nan 8.300 nan 0.000 0.470 102 G N -0.516 108.402 108.800 0.195 0.000 2.422 102 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 102 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 102 G C 1.448 176.379 174.900 0.053 0.000 1.146 102 G CA 0.923 46.083 45.100 0.100 0.000 0.769 102 G HN 0.367 nan 8.290 nan 0.000 0.547 103 E N -0.356 119.868 120.200 0.041 0.000 2.051 103 E HA -0.087 4.263 4.350 0.000 0.000 0.192 103 E C 2.368 178.962 176.600 -0.009 0.000 0.991 103 E CA 0.818 57.225 56.400 0.011 0.000 0.799 103 E CB -0.178 29.525 29.700 0.005 0.000 0.748 103 E HN 0.357 nan 8.360 nan 0.000 0.449 104 L N 0.677 121.882 121.223 -0.030 0.000 2.072 104 L HA -0.095 4.245 4.340 0.000 0.000 0.205 104 L C 2.177 179.027 176.870 -0.035 0.000 1.079 104 L CA 1.579 56.387 54.840 -0.054 0.000 0.752 104 L CB -0.223 41.768 42.059 -0.113 0.000 0.906 104 L HN 0.126 nan 8.230 nan 0.000 0.436 105 M N -1.146 118.446 119.600 -0.013 0.000 2.117 105 M HA -0.215 4.265 4.480 0.000 0.000 0.262 105 M C 2.399 178.697 176.300 -0.003 0.000 1.065 105 M CA 1.656 56.956 55.300 -0.000 0.000 1.114 105 M CB -0.461 32.159 32.600 0.033 0.000 1.361 105 M HN 0.199 nan 8.290 nan 0.000 0.408 106 R N -0.091 120.411 120.500 0.002 0.000 2.092 106 R HA -0.148 4.192 4.340 0.000 0.000 0.231 106 R C 2.270 178.566 176.300 -0.007 0.000 1.119 106 R CA 1.294 57.394 56.100 -0.000 0.000 0.970 106 R CB -0.324 29.978 30.300 0.004 0.000 0.864 106 R HN 0.506 nan 8.270 nan 0.000 0.440 107 Q N 0.924 120.717 119.800 -0.012 0.000 2.050 107 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 107 Q C 1.993 177.982 176.000 -0.019 0.000 0.980 107 Q CA 2.069 57.862 55.803 -0.017 0.000 0.840 107 Q CB 0.085 28.809 28.738 -0.023 0.000 0.898 107 Q HN 0.332 nan 8.270 nan 0.000 0.424 108 V N -2.016 117.884 119.914 -0.023 0.000 3.141 108 V HA -0.016 4.104 4.120 0.000 0.000 0.265 108 V C 1.621 177.704 176.094 -0.020 0.000 1.126 108 V CA 1.599 63.885 62.300 -0.024 0.000 1.141 108 V CB 0.051 31.856 31.823 -0.030 0.000 0.743 108 V HN 0.168 nan 8.190 nan 0.000 0.492 109 S N 0.178 115.868 115.700 -0.016 0.000 2.503 109 S HA 0.221 4.691 4.470 0.000 0.000 0.215 109 S C 1.546 176.140 174.600 -0.011 0.000 1.003 109 S CA 0.677 58.868 58.200 -0.014 0.000 0.910 109 S CB 0.193 63.386 63.200 -0.012 0.000 0.790 109 S HN 0.500 nan 8.310 nan 0.000 0.514 110 L N 2.845 124.062 121.223 -0.010 0.000 2.079 110 L HA -0.077 4.263 4.340 0.000 0.000 0.210 110 L C 1.844 178.709 176.870 -0.009 0.000 1.081 110 L CA 1.740 56.575 54.840 -0.009 0.000 0.752 110 L CB -0.518 41.536 42.059 -0.008 0.000 0.896 110 L HN 0.139 nan 8.230 nan 0.000 0.433 111 K N -1.065 119.329 120.400 -0.010 0.000 2.000 111 K HA -0.272 4.048 4.320 0.000 0.000 0.218 111 K C 2.150 178.745 176.600 -0.008 0.000 1.053 111 K CA 2.087 58.368 56.287 -0.009 0.000 0.946 111 K CB -0.346 32.147 32.500 -0.011 0.000 0.723 111 K HN 0.272 nan 8.250 nan 0.000 0.446 112 Q N -0.032 119.763 119.800 -0.008 0.000 2.250 112 Q HA 0.067 4.408 4.340 0.000 0.000 0.200 112 Q C -0.131 175.865 176.000 -0.006 0.000 0.941 112 Q CA 0.524 56.323 55.803 -0.007 0.000 0.872 112 Q CB 0.925 29.659 28.738 -0.008 0.000 0.965 112 Q HN 0.006 nan 8.270 nan 0.000 0.480 113 V N 2.120 122.030 119.914 -0.007 0.000 2.275 113 V HA 0.203 4.324 4.120 0.000 0.000 0.272 113 V C -2.000 174.091 176.094 -0.005 0.000 1.028 113 V CA -1.157 61.139 62.300 -0.006 0.000 0.810 113 V CB 1.366 33.185 31.823 -0.006 0.000 1.043 113 V HN 0.104 nan 8.190 nan 0.000 0.453 114 P HA -0.109 nan 4.420 nan 0.000 0.218 114 P C 1.418 178.716 177.300 -0.003 0.000 1.148 114 P CA 1.223 64.321 63.100 -0.004 0.000 0.822 114 P CB 0.078 31.776 31.700 -0.003 0.000 0.784 115 T N -4.094 110.459 114.554 -0.003 0.000 3.324 115 T HA 0.377 4.727 4.350 0.000 0.000 0.250 115 T C 1.487 176.186 174.700 -0.002 0.000 1.059 115 T CA 0.281 62.380 62.100 -0.002 0.000 0.951 115 T CB -0.668 68.199 68.868 -0.001 0.000 1.030 115 T HN -0.039 nan 8.240 nan 0.000 0.576 116 A N 2.353 125.171 122.820 -0.003 0.000 2.015 116 A HA 0.130 4.451 4.320 0.000 0.000 0.219 116 A C 2.159 179.743 177.584 -0.000 0.000 1.163 116 A CA 1.063 53.099 52.037 -0.002 0.000 0.646 116 A CB -0.774 18.223 19.000 -0.004 0.000 0.806 116 A HN 0.874 nan 8.150 nan 0.000 0.448 117 I N -3.156 117.413 120.570 -0.001 0.000 3.334 117 I HA 0.013 4.184 4.170 0.000 0.000 0.282 117 I C 1.176 177.294 176.117 0.002 0.000 1.313 117 I CA 0.728 62.028 61.300 0.001 0.000 1.396 117 I CB -0.214 37.786 38.000 -0.000 0.000 1.054 117 I HN 0.160 nan 8.210 nan 0.000 0.495 118 L N 0.274 121.498 121.223 0.001 0.000 2.529 118 L HA 0.183 4.524 4.340 0.000 0.000 0.223 118 L C 1.383 178.254 176.870 0.003 0.000 1.113 118 L CA -0.035 54.806 54.840 0.002 0.000 0.861 118 L CB -0.180 41.880 42.059 0.001 0.000 1.012 118 L HN 0.229 nan 8.230 nan 0.000 0.461 119 S N 0.727 116.429 115.700 0.003 0.000 2.549 119 S HA 0.183 4.653 4.470 0.000 0.000 0.279 119 S C 0.932 175.537 174.600 0.007 0.000 1.321 119 S CA -0.302 57.901 58.200 0.005 0.000 1.054 119 S CB 0.553 63.756 63.200 0.005 0.000 0.899 119 S HN 0.290 nan 8.310 nan 0.000 0.497 120 R N 2.458 122.962 120.500 0.007 0.000 2.586 120 R HA 0.172 4.512 4.340 0.000 0.000 0.336 120 R C 0.026 176.333 176.300 0.011 0.000 1.060 120 R CA -0.220 55.885 56.100 0.008 0.000 1.079 120 R CB 0.313 30.616 30.300 0.005 0.000 1.317 120 R HN 0.675 nan 8.270 nan 0.000 0.568 121 Q N 0.828 120.636 119.800 0.014 0.000 2.349 121 Q HA 0.011 4.351 4.340 0.000 0.000 0.287 121 Q C 0.252 176.268 176.000 0.027 0.000 1.044 121 Q CA 0.967 56.780 55.803 0.018 0.000 0.918 121 Q CB 0.967 29.720 28.738 0.025 0.000 1.242 121 Q HN -0.017 nan 8.270 nan 0.000 0.405 122 T N -0.567 113.998 114.554 0.018 0.000 2.647 122 T HA 0.818 5.168 4.350 0.000 0.000 0.295 122 T C -2.010 172.677 174.700 -0.022 0.000 1.126 122 T CA -0.083 62.029 62.100 0.020 0.000 1.040 122 T CB 1.605 70.477 68.868 0.006 0.000 1.472 122 T HN 0.682 nan 8.240 nan 0.000 0.500 123 A N -0.394 122.388 122.820 -0.064 0.000 2.594 123 A HA 0.905 5.225 4.320 0.000 0.000 0.295 123 A C -0.274 177.207 177.584 -0.170 0.000 1.071 123 A CA -0.025 51.885 52.037 -0.211 0.000 0.685 123 A CB 1.416 20.095 19.000 -0.535 0.000 1.285 123 A HN 1.409 nan 8.150 nan 0.000 0.405 124 G N -0.469 108.218 108.800 -0.188 0.000 2.663 124 G HA2 0.640 4.600 3.960 0.000 0.000 0.299 124 G HA3 0.640 4.600 3.960 0.000 0.000 0.299 124 G C -1.595 173.231 174.900 -0.124 0.000 1.372 124 G CA -0.559 44.469 45.100 -0.121 0.000 0.781 124 G HN 0.794 nan 8.290 nan 0.000 0.491 125 I N 0.061 120.583 120.570 -0.080 0.000 2.509 125 I HA 0.594 4.764 4.170 0.000 0.000 0.293 125 I C -0.207 175.881 176.117 -0.048 0.000 1.020 125 I CA -0.806 60.453 61.300 -0.068 0.000 1.088 125 I CB 2.483 40.450 38.000 -0.054 0.000 1.267 125 I HN 0.377 nan 8.210 nan 0.000 0.430 126 R N 4.359 124.833 120.500 -0.043 0.000 2.507 126 R HA 0.530 4.870 4.340 0.000 0.000 0.298 126 R C 0.280 176.565 176.300 -0.025 0.000 1.087 126 R CA 0.251 56.332 56.100 -0.031 0.000 0.917 126 R CB 1.263 31.546 30.300 -0.029 0.000 1.173 126 R HN 0.940 nan 8.270 nan 0.000 0.472 127 G N 1.927 110.714 108.800 -0.021 0.000 2.583 127 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 127 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 127 G C 0.118 175.006 174.900 -0.020 0.000 1.203 127 G CA 0.344 45.434 45.100 -0.017 0.000 0.987 127 G HN 0.531 nan 8.290 nan 0.000 0.554 128 S N -0.262 115.429 115.700 -0.015 0.000 2.618 128 S HA 0.419 4.889 4.470 0.000 0.000 0.242 128 S C 0.187 174.776 174.600 -0.019 0.000 0.972 128 S CA 0.493 58.683 58.200 -0.016 0.000 1.004 128 S CB -0.166 63.030 63.200 -0.006 0.000 0.778 128 S HN 1.035 nan 8.310 nan 0.000 0.459 129 C N 1.870 121.155 119.300 -0.026 0.000 2.455 129 C HA 0.761 5.222 4.460 0.000 0.000 0.320 129 C C -0.689 174.269 174.990 -0.053 0.000 1.226 129 C CA -1.119 57.880 59.018 -0.031 0.000 1.569 129 C CB 0.291 28.017 27.740 -0.022 0.000 2.200 129 C HN 0.485 nan 8.230 nan 0.000 0.491 130 L N 7.361 128.544 121.223 -0.067 0.000 2.272 130 L HA 0.693 5.033 4.340 0.000 0.000 0.289 130 L C -0.621 176.173 176.870 -0.127 0.000 1.032 130 L CA 0.026 54.797 54.840 -0.115 0.000 0.810 130 L CB 0.819 42.801 42.059 -0.128 0.000 1.205 130 L HN 0.647 nan 8.230 nan 0.000 0.422 131 I N 5.917 126.397 120.570 -0.150 0.000 2.354 131 I HA 0.472 4.642 4.170 0.000 0.000 0.292 131 I C -0.792 175.212 176.117 -0.190 0.000 0.989 131 I CA -0.753 60.470 61.300 -0.128 0.000 1.188 131 I CB 1.679 39.625 38.000 -0.089 0.000 1.342 131 I HN 0.276 nan 8.210 nan 0.000 0.457 132 V N 5.393 125.217 119.914 -0.150 0.000 2.588 132 V HA 0.279 4.399 4.120 0.000 0.000 0.304 132 V C -0.229 175.830 176.094 -0.057 0.000 1.042 132 V CA -0.852 61.358 62.300 -0.151 0.000 0.877 132 V CB 1.909 33.649 31.823 -0.138 0.000 0.996 132 V HN 0.684 nan 8.190 nan 0.000 0.425 133 N N 4.870 123.549 118.700 -0.036 0.000 2.406 133 N HA 0.513 5.253 4.740 0.000 0.000 0.251 133 N C -0.833 174.682 175.510 0.008 0.000 1.069 133 N CA -0.404 52.641 53.050 -0.009 0.000 0.947 133 N CB 0.931 39.415 38.487 -0.005 0.000 1.111 133 N HN 0.508 nan 8.380 nan 0.000 0.497 134 L N 3.539 124.765 121.223 0.004 0.000 2.387 134 L HA 0.576 4.916 4.340 0.000 0.000 0.266 134 L C -1.741 175.127 176.870 -0.002 0.000 1.059 134 L CA -1.952 52.888 54.840 0.000 0.000 0.801 134 L CB 1.142 43.193 42.059 -0.012 0.000 1.223 134 L HN 0.326 nan 8.230 nan 0.000 0.456 135 P HA 0.110 nan 4.420 nan 0.000 0.297 135 P C -0.077 177.220 177.300 -0.005 0.000 1.303 135 P CA -0.232 62.864 63.100 -0.006 0.000 0.753 135 P CB 0.935 32.629 31.700 -0.011 0.000 1.281 136 G N -0.845 107.953 108.800 -0.003 0.000 2.599 136 G HA2 -0.019 3.942 3.960 0.000 0.000 0.210 136 G HA3 -0.019 3.942 3.960 0.000 0.000 0.210 136 G C 0.536 175.435 174.900 -0.002 0.000 1.177 136 G CA 0.056 45.157 45.100 0.002 0.000 0.835 136 G HN 0.509 nan 8.290 nan 0.000 0.575 137 K N 1.797 122.194 120.400 -0.004 0.000 2.466 137 K HA 0.044 4.364 4.320 0.000 0.000 0.278 137 K C -1.540 175.052 176.600 -0.014 0.000 1.048 137 K CA -0.802 55.481 56.287 -0.006 0.000 1.088 137 K CB 1.177 33.673 32.500 -0.007 0.000 0.884 137 K HN -0.050 nan 8.250 nan 0.000 0.478 138 P HA -0.229 nan 4.420 nan 0.000 0.216 138 P C 0.819 178.102 177.300 -0.027 0.000 1.154 138 P CA 1.313 64.402 63.100 -0.018 0.000 0.865 138 P CB 0.153 31.849 31.700 -0.006 0.000 0.789 139 Q N -0.929 118.860 119.800 -0.018 0.000 2.291 139 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 139 Q C 1.731 177.714 176.000 -0.029 0.000 0.976 139 Q CA 1.359 57.151 55.803 -0.019 0.000 0.875 139 Q CB -0.215 28.516 28.738 -0.011 0.000 0.927 139 Q HN 0.165 nan 8.270 nan 0.000 0.450 140 S N -0.395 115.287 115.700 -0.030 0.000 2.458 140 S HA 0.092 4.562 4.470 0.000 0.000 0.223 140 S C 1.638 176.205 174.600 -0.055 0.000 1.019 140 S CA 0.197 58.376 58.200 -0.034 0.000 0.937 140 S CB 0.146 63.332 63.200 -0.023 0.000 0.788 140 S HN 0.357 nan 8.310 nan 0.000 0.511 141 I N 1.599 122.129 120.570 -0.067 0.000 2.439 141 I HA -0.105 4.065 4.170 0.000 0.000 0.251 141 I C 2.462 178.464 176.117 -0.192 0.000 1.139 141 I CA 0.984 62.221 61.300 -0.106 0.000 1.438 141 I CB -0.182 37.764 38.000 -0.090 0.000 1.085 141 I HN 0.216 nan 8.210 nan 0.000 0.427 142 K N 1.266 121.564 120.400 -0.169 0.000 2.025 142 K HA -0.125 4.195 4.320 0.000 0.000 0.207 142 K C 2.117 178.611 176.600 -0.177 0.000 1.049 142 K CA 1.360 57.514 56.287 -0.222 0.000 0.933 142 K CB 0.078 32.526 32.500 -0.087 0.000 0.714 142 K HN 0.090 nan 8.250 nan 0.000 0.438 143 V N 1.247 121.104 119.914 -0.096 0.000 2.261 143 V HA -0.341 3.780 4.120 0.000 0.000 0.246 143 V C 2.572 178.624 176.094 -0.071 0.000 1.047 143 V CA 1.844 64.107 62.300 -0.062 0.000 1.015 143 V CB -0.722 31.076 31.823 -0.040 0.000 0.642 143 V HN 0.492 nan 8.190 nan 0.000 0.446 144 C N -0.290 118.963 119.300 -0.077 0.000 2.411 144 C HA -0.123 4.337 4.460 0.000 0.000 0.279 144 C C 2.639 177.588 174.990 -0.069 0.000 1.288 144 C CA 0.920 59.903 59.018 -0.057 0.000 1.764 144 C CB -1.235 26.481 27.740 -0.040 0.000 1.974 144 C HN 0.533 nan 8.230 nan 0.000 0.498 145 L N 0.088 121.214 121.223 -0.161 0.000 2.270 145 L HA -0.036 4.305 4.340 0.000 0.000 0.210 145 L C 1.939 178.790 176.870 -0.032 0.000 1.104 145 L CA 1.106 55.829 54.840 -0.194 0.000 0.804 145 L CB -0.481 41.168 42.059 -0.684 0.000 0.937 145 L HN 0.350 nan 8.230 nan 0.000 0.450 146 D N -0.035 120.351 120.400 -0.023 0.000 2.347 146 D HA -0.011 4.630 4.640 0.000 0.000 0.213 146 D C 1.867 178.183 176.300 0.026 0.000 0.985 146 D CA 0.961 55.005 54.000 0.074 0.000 0.879 146 D CB 0.547 41.382 40.800 0.059 0.000 0.919 146 D HN 0.309 nan 8.370 nan 0.000 0.526 147 A N 0.519 123.332 122.820 -0.011 0.000 1.973 147 A HA 0.032 4.353 4.320 0.000 0.000 0.210 147 A C 2.189 179.731 177.584 -0.069 0.000 1.200 147 A CA 0.610 52.623 52.037 -0.042 0.000 0.707 147 A CB -0.034 18.933 19.000 -0.055 0.000 0.862 147 A HN 0.177 nan 8.150 nan 0.000 0.461 148 V N -3.815 116.070 119.914 -0.048 0.000 3.431 148 V HA 0.081 4.201 4.120 0.000 0.000 0.253 148 V C 2.095 178.219 176.094 0.051 0.000 1.184 148 V CA 1.363 63.614 62.300 -0.081 0.000 1.104 148 V CB -0.413 31.401 31.823 -0.014 0.000 0.799 148 V HN 0.267 nan 8.190 nan 0.000 0.462 149 M N 2.259 121.917 119.600 0.097 0.000 2.108 149 M HA 0.041 4.521 4.480 0.000 0.000 0.261 149 M C -0.400 175.961 176.300 0.100 0.000 1.066 149 M CA 1.854 57.234 55.300 0.134 0.000 1.107 149 M CB -1.737 30.988 32.600 0.207 0.000 1.356 149 M HN 0.266 nan 8.290 nan 0.000 0.406 150 P HA -0.053 nan 4.420 nan 0.000 0.221 150 P C 0.466 177.840 177.300 0.124 0.000 1.145 150 P CA 1.844 64.994 63.100 0.083 0.000 0.795 150 P CB -0.165 31.567 31.700 0.053 0.000 0.775 151 A N -2.107 120.778 122.820 0.108 0.000 2.343 151 A HA 0.170 4.490 4.320 0.000 0.000 0.223 151 A C 1.837 179.551 177.584 0.218 0.000 1.214 151 A CA -0.047 52.088 52.037 0.163 0.000 0.900 151 A CB -0.783 18.254 19.000 0.062 0.000 0.942 151 A HN 0.054 nan 8.150 nan 0.000 0.507 152 I N 0.382 121.072 120.570 0.201 0.000 2.286 152 I HA -0.104 4.066 4.170 0.000 0.000 0.245 152 I C -0.688 175.493 176.117 0.106 0.000 1.104 152 I CA 1.020 62.436 61.300 0.193 0.000 1.397 152 I CB -1.029 37.068 38.000 0.161 0.000 1.072 152 I HN 0.153 nan 8.210 nan 0.000 0.417 153 P HA -0.239 nan 4.420 nan 0.000 0.214 153 P C 1.620 178.974 177.300 0.090 0.000 1.163 153 P CA 1.577 64.691 63.100 0.023 0.000 0.889 153 P CB -0.165 31.523 31.700 -0.020 0.000 0.790 154 Y N -0.299 120.014 120.300 0.022 0.000 2.242 154 Y HA -0.211 4.340 4.550 0.001 0.000 0.291 154 Y C 2.447 178.380 175.900 0.054 0.000 1.137 154 Y CA 0.736 58.856 58.100 0.034 0.000 1.181 154 Y CB -1.225 37.254 38.460 0.030 0.000 0.989 154 Y HN 0.014 nan 8.280 nan 0.000 0.527 155 C N 0.348 119.632 119.300 -0.027 0.000 2.413 155 C HA -0.194 4.266 4.460 0.000 0.000 0.276 155 C C 2.684 177.603 174.990 -0.118 0.000 1.248 155 C CA 1.514 60.476 59.018 -0.093 0.000 1.742 155 C CB -1.536 26.257 27.740 0.090 0.000 2.017 155 C HN 0.627 nan 8.230 nan 0.000 0.481 156 I N 0.876 121.413 120.570 -0.055 0.000 2.286 156 I HA -0.147 4.023 4.170 0.000 0.000 0.248 156 I C 2.138 178.220 176.117 -0.058 0.000 1.115 156 I CA 1.901 63.173 61.300 -0.045 0.000 1.392 156 I CB -0.683 37.305 38.000 -0.020 0.000 1.065 156 I HN 0.331 nan 8.210 nan 0.000 0.418 157 D N 1.254 121.613 120.400 -0.069 0.000 2.092 157 D HA -0.172 4.468 4.640 0.000 0.000 0.193 157 D C 2.309 178.532 176.300 -0.129 0.000 0.994 157 D CA 1.315 55.288 54.000 -0.045 0.000 0.828 157 D CB -0.388 40.426 40.800 0.023 0.000 0.963 157 D HN 0.237 nan 8.370 nan 0.000 0.450 158 L N 0.622 121.663 121.223 -0.302 0.000 2.127 158 L HA -0.123 4.217 4.340 0.000 0.000 0.211 158 L C 2.224 179.018 176.870 -0.126 0.000 1.089 158 L CA 0.849 55.533 54.840 -0.260 0.000 0.757 158 L CB -0.594 41.239 42.059 -0.377 0.000 0.899 158 L HN 0.217 nan 8.230 nan 0.000 0.434 159 I N -3.601 116.908 120.570 -0.101 0.000 3.793 159 I HA 0.317 4.487 4.170 0.000 0.000 0.315 159 I C 1.160 177.255 176.117 -0.036 0.000 1.275 159 I CA 0.549 61.814 61.300 -0.059 0.000 1.214 159 I CB -0.188 37.780 38.000 -0.052 0.000 1.018 159 I HN 0.214 nan 8.210 nan 0.000 0.439 160 G N 1.463 110.243 108.800 -0.032 0.000 2.165 160 G HA2 -0.150 3.810 3.960 0.000 0.000 0.226 160 G HA3 -0.150 3.810 3.960 0.000 0.000 0.226 160 G C 0.335 175.238 174.900 0.004 0.000 1.035 160 G CA -0.173 44.922 45.100 -0.008 0.000 0.744 160 G HN 0.839 nan 8.290 nan 0.000 0.501 161 G N -0.690 108.112 108.800 0.005 0.000 2.535 161 G HA2 0.839 4.799 3.960 0.000 0.000 0.303 161 G HA3 0.839 4.799 3.960 0.000 0.000 0.303 161 G C 0.672 175.599 174.900 0.045 0.000 1.237 161 G CA 0.208 45.318 45.100 0.016 0.000 0.986 161 G HN 1.607 nan 8.290 nan 0.000 0.494 162 A N -0.976 121.874 122.820 0.051 0.000 2.483 162 A HA 0.347 4.667 4.320 0.000 0.000 0.238 162 A C -0.326 177.323 177.584 0.109 0.000 1.070 162 A CA -0.194 51.894 52.037 0.085 0.000 0.770 162 A CB -0.097 18.950 19.000 0.077 0.000 1.008 162 A HN 0.756 nan 8.150 nan 0.000 0.497 163 Y N 2.104 122.422 120.300 0.029 0.000 2.496 163 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 163 Y C -0.215 175.706 175.900 0.035 0.000 1.080 163 Y CA 0.050 58.169 58.100 0.031 0.000 1.355 163 Y CB 0.030 38.508 38.460 0.030 0.000 1.193 163 Y HN 0.442 nan 8.280 nan 0.000 0.523 164 I N 6.481 126.723 120.570 -0.546 0.000 2.466 164 I HA 0.264 4.435 4.170 0.000 0.000 0.289 164 I C -1.068 174.689 176.117 -0.600 0.000 1.026 164 I CA -0.766 60.269 61.300 -0.441 0.000 1.078 164 I CB 1.922 39.782 38.000 -0.233 0.000 1.249 164 I HN 0.530 nan 8.210 nan 0.000 0.429 165 D N 3.608 123.730 120.400 -0.464 0.000 2.490 165 D HA 0.671 5.311 4.640 0.000 0.000 0.232 165 D C -0.791 175.415 176.300 -0.155 0.000 1.053 165 D CA -0.028 53.789 54.000 -0.305 0.000 0.914 165 D CB 2.196 42.862 40.800 -0.223 0.000 1.431 165 D HN 0.590 nan 8.370 nan 0.000 0.483 166 T N -0.908 113.584 114.554 -0.103 0.000 2.916 166 T HA 0.382 4.732 4.350 0.000 0.000 0.292 166 T C -0.404 174.267 174.700 -0.049 0.000 1.064 166 T CA -1.024 61.024 62.100 -0.086 0.000 1.011 166 T CB 1.354 70.162 68.868 -0.101 0.000 1.152 166 T HN 0.255 nan 8.240 nan 0.000 0.510 167 D N 1.755 122.124 120.400 -0.052 0.000 2.389 167 D HA 0.137 4.778 4.640 0.000 0.000 0.263 167 D C -1.478 174.807 176.300 -0.025 0.000 1.255 167 D CA -1.639 52.342 54.000 -0.031 0.000 0.914 167 D CB 1.263 42.041 40.800 -0.037 0.000 1.116 167 D HN 0.188 nan 8.370 nan 0.000 0.502 168 P HA -0.124 nan 4.420 nan 0.000 0.222 168 P C 0.752 178.050 177.300 -0.002 0.000 1.142 168 P CA 0.828 63.929 63.100 0.001 0.000 0.788 168 P CB 0.310 32.016 31.700 0.009 0.000 0.767 169 N N -1.364 117.331 118.700 -0.009 0.000 2.336 169 N HA -0.023 4.718 4.740 0.000 0.000 0.177 169 N C 1.442 176.942 175.510 -0.017 0.000 1.018 169 N CA 0.850 53.895 53.050 -0.009 0.000 0.878 169 N CB -0.060 38.422 38.487 -0.009 0.000 0.997 169 N HN 0.166 nan 8.380 nan 0.000 0.433 170 K N 1.063 121.442 120.400 -0.034 0.000 1.991 170 K HA 0.084 4.404 4.320 0.000 0.000 0.208 170 K C 1.015 177.590 176.600 -0.043 0.000 1.038 170 K CA 0.761 57.014 56.287 -0.057 0.000 0.943 170 K CB -0.429 32.004 32.500 -0.112 0.000 0.736 170 K HN 0.128 nan 8.250 nan 0.000 0.440 171 V N -0.796 119.089 119.914 -0.049 0.000 2.760 171 V HA 0.458 4.578 4.120 0.000 0.000 0.309 171 V C -0.830 175.263 176.094 -0.002 0.000 1.077 171 V CA -1.244 61.047 62.300 -0.015 0.000 0.910 171 V CB 2.223 34.038 31.823 -0.013 0.000 1.008 171 V HN 0.082 nan 8.190 nan 0.000 0.424 172 K N 3.118 123.532 120.400 0.023 0.000 2.266 172 K HA 0.709 5.029 4.320 0.000 0.000 0.274 172 K C 0.320 176.964 176.600 0.073 0.000 1.090 172 K CA -0.107 56.206 56.287 0.044 0.000 0.925 172 K CB 0.922 33.455 32.500 0.054 0.000 1.225 172 K HN 1.129 nan 8.250 nan 0.000 0.458 173 A N 5.429 128.282 122.820 0.055 0.000 2.797 173 A HA 0.086 4.406 4.320 0.000 0.000 0.296 173 A C -0.342 177.304 177.584 0.104 0.000 1.580 173 A CA -0.369 51.711 52.037 0.070 0.000 1.277 173 A CB -0.649 18.358 19.000 0.012 0.000 1.101 173 A HN 0.753 nan 8.150 nan 0.000 0.562 174 F N 2.906 122.848 119.950 -0.013 0.000 2.612 174 F HA 0.168 4.695 4.527 -0.001 0.000 0.389 174 F C 0.839 176.585 175.800 -0.089 0.000 1.055 174 F CA 0.878 58.851 58.000 -0.045 0.000 1.232 174 F CB 0.311 39.283 39.000 -0.047 0.000 1.044 174 F HN 0.512 nan 8.300 nan 0.000 0.560 175 R N 6.833 126.868 120.500 -0.776 0.000 2.507 175 R HA 0.283 4.623 4.340 0.000 0.000 0.298 175 R C -2.619 173.106 176.300 -0.959 0.000 1.087 175 R CA -1.841 53.798 56.100 -0.768 0.000 0.917 175 R CB 1.499 31.616 30.300 -0.304 0.000 1.173 175 R HN 0.399 nan 8.270 nan 0.000 0.472 176 P HA -0.033 nan 4.420 nan 0.000 0.262 176 P C -0.771 176.293 177.300 -0.393 0.000 1.182 176 P CA 0.313 62.996 63.100 -0.695 0.000 0.761 176 P CB 0.640 32.027 31.700 -0.522 0.000 0.795 177 K N 2.747 122.994 120.400 -0.255 0.000 2.267 177 K HA 0.466 4.786 4.320 0.000 0.000 0.246 177 K C 0.121 176.670 176.600 -0.085 0.000 0.954 177 K CA -1.073 55.128 56.287 -0.144 0.000 0.824 177 K CB 1.680 34.109 32.500 -0.118 0.000 1.167 177 K HN 0.155 nan 8.250 nan 0.000 0.431 178 K N 0.000 120.368 120.400 -0.054 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 178 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543