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_E DATA FIRST_RESID 5 DATA SEQUENCE KAVIGVVTIS XXXXXXXYED ISGKAIIDYL KDVIITPFEV EYRVIPDERD DATA SEQUENCE LIEKTLIELA DEKGCSLILT TGGTGPAPRD VTPEATEAVC EKMLPGFGEL DATA SEQUENCE MRQVSLKQVP TAILSRQTAG IRGSCLIVNL PGKPQSIKVC LDAVMPAIPY DATA SEQUENCE CIDLIGGAYI DTDPNKVKAF RPK 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 0.000 176.649 176.600 0.081 0.000 0.988 5 K CA 0.000 56.326 56.287 0.065 0.000 0.838 5 K CB 0.000 32.527 32.500 0.044 0.000 1.064 6 A N 2.892 125.780 122.820 0.113 0.000 2.271 6 A HA 0.660 4.980 4.320 -0.000 0.000 0.317 6 A C -0.668 177.015 177.584 0.166 0.000 1.245 6 A CA -0.736 51.385 52.037 0.139 0.000 0.857 6 A CB 1.106 20.209 19.000 0.172 0.000 1.175 6 A HN 0.433 nan 8.150 nan 0.000 0.512 7 V N 4.510 124.501 119.914 0.128 0.000 2.409 7 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 7 V C -0.371 175.806 176.094 0.138 0.000 1.020 7 V CA -0.164 62.209 62.300 0.123 0.000 0.848 7 V CB 1.261 33.126 31.823 0.071 0.000 0.990 7 V HN 0.760 nan 8.190 nan 0.000 0.430 8 I N 4.076 124.764 120.570 0.197 0.000 2.382 8 I HA 0.538 4.708 4.170 -0.000 0.000 0.286 8 I C 0.891 177.097 176.117 0.148 0.000 1.002 8 I CA -0.322 61.082 61.300 0.173 0.000 1.135 8 I CB 1.781 39.916 38.000 0.225 0.000 1.288 8 I HN 0.715 nan 8.210 nan 0.000 0.448 9 G N 5.388 114.249 108.800 0.102 0.000 2.415 9 G HA2 0.513 4.473 3.960 -0.000 0.000 0.269 9 G HA3 0.513 4.473 3.960 -0.000 0.000 0.269 9 G C -0.683 174.281 174.900 0.108 0.000 1.209 9 G CA -0.214 44.943 45.100 0.094 0.000 0.835 9 G HN 0.359 nan 8.290 nan 0.000 0.534 10 V N 2.535 122.533 119.914 0.141 0.000 2.409 10 V HA 0.327 4.447 4.120 -0.000 0.000 0.290 10 V C -0.350 175.833 176.094 0.148 0.000 1.017 10 V CA -0.585 61.818 62.300 0.171 0.000 0.841 10 V CB 1.591 33.565 31.823 0.252 0.000 1.003 10 V HN 0.565 nan 8.190 nan 0.000 0.426 11 V N 3.573 123.532 119.914 0.074 0.000 2.417 11 V HA 0.489 4.608 4.120 -0.000 0.000 0.291 11 V C 0.295 176.401 176.094 0.019 0.000 1.024 11 V CA -0.355 61.947 62.300 0.002 0.000 0.861 11 V CB 2.021 33.834 31.823 -0.015 0.000 0.985 11 V HN 0.835 nan 8.190 nan 0.000 0.436 12 T N 6.126 120.669 114.554 -0.019 0.000 3.042 12 T HA 0.494 4.844 4.350 -0.000 0.000 0.356 12 T C -0.149 174.544 174.700 -0.013 0.000 1.233 12 T CA -0.146 61.967 62.100 0.021 0.000 1.038 12 T CB -0.038 68.880 68.868 0.084 0.000 1.089 12 T HN 0.338 nan 8.240 nan 0.000 0.531 13 I N 2.990 123.558 120.570 -0.003 0.000 2.436 13 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 13 I C 0.822 176.941 176.117 0.005 0.000 1.083 13 I CA 0.411 61.707 61.300 -0.007 0.000 1.372 13 I CB 0.671 38.668 38.000 -0.005 0.000 1.408 13 I HN 0.427 nan 8.210 nan 0.000 0.516 23 E N 2.118 121.668 120.200 -1.083 0.000 2.152 23 E HA 0.224 4.574 4.350 -0.000 0.000 0.285 23 E C -1.397 175.035 176.600 -0.280 0.000 1.043 23 E CA -0.282 55.677 56.400 -0.734 0.000 0.839 23 E CB 0.473 29.542 29.700 -1.052 0.000 1.069 23 E HN 0.451 nan 8.360 nan 0.000 0.399 24 D N 5.766 126.095 120.400 -0.119 0.000 2.518 24 D HA 0.126 4.766 4.640 -0.000 0.000 0.230 24 D C 0.791 177.077 176.300 -0.024 0.000 1.138 24 D CA -0.325 53.669 54.000 -0.009 0.000 0.964 24 D CB 0.084 40.944 40.800 0.100 0.000 1.011 24 D HN 0.560 nan 8.370 nan 0.000 0.517 25 I N 0.867 121.417 120.570 -0.033 0.000 2.454 25 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 25 I C 1.982 178.097 176.117 -0.003 0.000 1.156 25 I CA 0.485 61.770 61.300 -0.026 0.000 1.433 25 I CB -0.054 37.936 38.000 -0.017 0.000 1.082 25 I HN 0.223 nan 8.210 nan 0.000 0.432 26 S N 0.980 116.690 115.700 0.017 0.000 2.345 26 S HA -0.062 4.408 4.470 -0.000 0.000 0.219 26 S C 2.214 176.837 174.600 0.038 0.000 1.031 26 S CA 1.289 59.505 58.200 0.027 0.000 0.984 26 S CB -0.757 62.465 63.200 0.036 0.000 0.874 26 S HN 0.597 nan 8.310 nan 0.000 0.451 27 G N 1.887 110.728 108.800 0.069 0.000 2.446 27 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 27 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 27 G C 1.307 176.195 174.900 -0.019 0.000 1.168 27 G CA 1.235 46.392 45.100 0.095 0.000 0.771 27 G HN 0.493 nan 8.290 nan 0.000 0.551 28 K N 0.625 120.984 120.400 -0.069 0.000 2.103 28 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 28 K C 2.740 179.326 176.600 -0.024 0.000 1.048 28 K CA 1.394 57.627 56.287 -0.090 0.000 0.930 28 K CB -0.329 32.119 32.500 -0.087 0.000 0.716 28 K HN 0.228 nan 8.250 nan 0.000 0.444 29 A N 1.243 124.064 122.820 0.002 0.000 1.902 29 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 29 A C 2.074 179.699 177.584 0.067 0.000 1.181 29 A CA 1.467 53.522 52.037 0.031 0.000 0.623 29 A CB -0.512 18.500 19.000 0.020 0.000 0.818 29 A HN 0.352 nan 8.150 nan 0.000 0.443 30 I N -0.410 120.193 120.570 0.055 0.000 2.252 30 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 30 I C 2.305 178.507 176.117 0.141 0.000 1.102 30 I CA 1.220 62.571 61.300 0.084 0.000 1.385 30 I CB -0.341 37.697 38.000 0.064 0.000 1.064 30 I HN 0.307 nan 8.210 nan 0.000 0.414 31 I N 0.669 121.293 120.570 0.090 0.000 2.179 31 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 31 I C 2.152 178.340 176.117 0.119 0.000 1.088 31 I CA 1.417 62.777 61.300 0.100 0.000 1.357 31 I CB -0.516 37.485 38.000 0.001 0.000 1.051 31 I HN 0.231 nan 8.210 nan 0.000 0.409 32 D N 0.145 120.595 120.400 0.083 0.000 2.123 32 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 32 D C 1.907 178.264 176.300 0.095 0.000 0.992 32 D CA 1.453 55.497 54.000 0.074 0.000 0.833 32 D CB -0.465 40.366 40.800 0.051 0.000 0.954 32 D HN 0.368 nan 8.370 nan 0.000 0.455 33 Y N 1.559 121.868 120.300 0.016 0.000 2.097 33 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 33 Y C 2.292 178.189 175.900 -0.006 0.000 1.152 33 Y CA 1.493 59.596 58.100 0.004 0.000 1.136 33 Y CB -0.517 37.944 38.460 0.001 0.000 0.975 33 Y HN -0.092 nan 8.280 nan 0.000 0.498 34 L N 0.315 121.599 121.223 0.102 0.000 1.970 34 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 34 L C 2.291 179.094 176.870 -0.112 0.000 1.071 34 L CA 2.038 56.839 54.840 -0.065 0.000 0.751 34 L CB -0.658 41.421 42.059 0.033 0.000 0.889 34 L HN 0.108 nan 8.230 nan 0.000 0.432 35 K N -0.479 120.007 120.400 0.142 0.000 2.585 35 K HA -0.168 4.152 4.320 -0.000 0.000 0.194 35 K C 1.353 177.978 176.600 0.042 0.000 1.037 35 K CA 0.691 57.111 56.287 0.221 0.000 0.964 35 K CB -0.100 32.527 32.500 0.211 0.000 0.787 35 K HN 0.375 nan 8.250 nan 0.000 0.488 36 D N -0.046 120.305 120.400 -0.082 0.000 2.490 36 D HA -0.076 4.564 4.640 -0.000 0.000 0.244 36 D C 1.763 177.944 176.300 -0.198 0.000 0.979 36 D CA 0.879 54.802 54.000 -0.129 0.000 0.924 36 D CB 0.450 41.159 40.800 -0.153 0.000 1.075 36 D HN 0.033 nan 8.370 nan 0.000 0.488 37 V N 0.726 120.426 119.914 -0.356 0.000 2.725 37 V HA 0.188 4.308 4.120 -0.000 0.000 0.247 37 V C 1.414 177.372 176.094 -0.227 0.000 1.058 37 V CA 0.152 62.252 62.300 -0.334 0.000 1.080 37 V CB -0.741 30.759 31.823 -0.538 0.000 0.713 37 V HN 0.169 nan 8.190 nan 0.000 0.465 38 I N 0.687 121.105 120.570 -0.254 0.000 2.472 38 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 38 I C 0.874 176.927 176.117 -0.107 0.000 1.016 38 I CA -0.108 61.059 61.300 -0.222 0.000 1.348 38 I CB 0.900 38.650 38.000 -0.417 0.000 1.417 38 I HN 0.276 nan 8.210 nan 0.000 0.521 39 I N 1.535 122.074 120.570 -0.051 0.000 4.181 39 I HA 0.227 4.397 4.170 -0.000 0.000 0.331 39 I C 0.683 176.836 176.117 0.059 0.000 1.312 39 I CA 0.022 61.330 61.300 0.014 0.000 1.146 39 I CB -0.504 37.502 38.000 0.009 0.000 1.074 39 I HN 0.715 nan 8.210 nan 0.000 0.402 40 T N 0.274 114.862 114.554 0.058 0.000 2.816 40 T HA 0.459 4.808 4.350 -0.000 0.000 0.282 40 T C -2.537 172.274 174.700 0.186 0.000 0.993 40 T CA -1.355 60.808 62.100 0.106 0.000 0.994 40 T CB 0.388 69.316 68.868 0.099 0.000 1.025 40 T HN -0.064 nan 8.240 nan 0.000 0.529 41 P HA 0.481 nan 4.420 nan 0.000 0.276 41 P C -0.976 176.502 177.300 0.297 0.000 1.230 41 P CA -0.349 62.866 63.100 0.193 0.000 0.776 41 P CB 0.112 31.875 31.700 0.105 0.000 0.888 42 F N -0.685 119.277 119.950 0.019 0.000 2.719 42 F HA 0.596 5.123 4.527 -0.000 0.000 0.309 42 F C -1.282 174.528 175.800 0.018 0.000 1.138 42 F CA -1.121 56.891 58.000 0.020 0.000 0.943 42 F CB 1.288 40.300 39.000 0.020 0.000 1.304 42 F HN 0.198 nan 8.300 nan 0.000 0.445 43 E N 0.961 121.076 120.200 -0.141 0.000 2.281 43 E HA 0.743 5.092 4.350 -0.000 0.000 0.262 43 E C -1.611 174.931 176.600 -0.095 0.000 0.933 43 E CA -1.489 54.772 56.400 -0.232 0.000 0.809 43 E CB 3.019 32.674 29.700 -0.076 0.000 1.242 43 E HN 0.492 nan 8.360 nan 0.000 0.418 44 V N 2.127 121.985 119.914 -0.093 0.000 2.407 44 V HA 0.177 4.296 4.120 -0.000 0.000 0.291 44 V C -0.680 175.454 176.094 0.067 0.000 1.018 44 V CA -0.715 61.610 62.300 0.041 0.000 0.842 44 V CB 1.573 33.416 31.823 0.034 0.000 0.996 44 V HN 0.554 nan 8.190 nan 0.000 0.426 45 E N 4.195 124.456 120.200 0.101 0.000 2.103 45 E HA 0.229 4.579 4.350 -0.000 0.000 0.254 45 E C -1.116 175.571 176.600 0.146 0.000 0.940 45 E CA -0.423 56.034 56.400 0.096 0.000 0.771 45 E CB 1.479 31.217 29.700 0.063 0.000 1.153 45 E HN 0.611 nan 8.360 nan 0.000 0.428 46 Y N 3.381 123.691 120.300 0.017 0.000 2.299 46 Y HA 0.322 4.872 4.550 -0.000 0.000 0.326 46 Y C -0.340 175.567 175.900 0.012 0.000 1.164 46 Y CA -0.371 57.739 58.100 0.017 0.000 1.234 46 Y CB 0.712 39.180 38.460 0.014 0.000 1.219 46 Y HN 0.189 nan 8.280 nan 0.000 0.497 47 R N 4.747 124.902 120.500 -0.574 0.000 2.548 47 R HA 0.453 4.793 4.340 -0.000 0.000 0.280 47 R C -1.989 173.965 176.300 -0.576 0.000 1.061 47 R CA -0.950 54.852 56.100 -0.498 0.000 0.915 47 R CB 1.687 31.865 30.300 -0.203 0.000 1.210 47 R HN 0.515 nan 8.270 nan 0.000 0.442 48 V N 5.063 124.700 119.914 -0.461 0.000 2.284 48 V HA 0.404 4.524 4.120 -0.000 0.000 0.274 48 V C 0.461 176.471 176.094 -0.140 0.000 1.023 48 V CA -0.651 61.486 62.300 -0.273 0.000 0.808 48 V CB 0.848 32.549 31.823 -0.204 0.000 1.035 48 V HN 0.614 nan 8.190 nan 0.000 0.445 49 I N 2.630 123.138 120.570 -0.102 0.000 2.707 49 I HA 0.771 4.941 4.170 -0.000 0.000 0.309 49 I C -2.647 173.448 176.117 -0.037 0.000 1.001 49 I CA -2.792 58.471 61.300 -0.062 0.000 1.129 49 I CB 2.118 40.084 38.000 -0.056 0.000 1.308 49 I HN 0.259 nan 8.210 nan 0.000 0.466 50 P HA 0.072 nan 4.420 nan 0.000 0.273 50 P C -1.073 176.220 177.300 -0.012 0.000 1.250 50 P CA -0.085 63.007 63.100 -0.013 0.000 0.793 50 P CB 0.348 32.042 31.700 -0.010 0.000 1.011 51 D N 0.023 120.419 120.400 -0.006 0.000 2.934 51 D HA 0.010 4.650 4.640 -0.000 0.000 0.237 51 D C -0.430 175.866 176.300 -0.006 0.000 1.158 51 D CA 0.041 54.038 54.000 -0.005 0.000 0.971 51 D CB -0.633 40.167 40.800 -0.001 0.000 1.123 51 D HN 0.121 nan 8.370 nan 0.000 0.467 52 E N 1.035 121.230 120.200 -0.008 0.000 2.129 52 E HA 0.146 4.496 4.350 -0.000 0.000 0.268 52 E C 1.018 177.612 176.600 -0.009 0.000 0.900 52 E CA -0.522 55.873 56.400 -0.008 0.000 0.755 52 E CB 2.221 31.916 29.700 -0.008 0.000 1.117 52 E HN 0.290 nan 8.360 nan 0.000 0.410 53 R N 2.845 123.340 120.500 -0.008 0.000 2.143 53 R HA -0.294 4.046 4.340 -0.000 0.000 0.239 53 R C 1.432 177.726 176.300 -0.010 0.000 1.126 53 R CA 2.708 58.803 56.100 -0.008 0.000 0.927 53 R CB -0.118 30.178 30.300 -0.007 0.000 0.860 53 R HN 0.485 nan 8.270 nan 0.000 0.433 54 D N -0.272 120.123 120.400 -0.009 0.000 2.160 54 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 54 D C 1.886 178.179 176.300 -0.011 0.000 1.003 54 D CA 1.826 55.820 54.000 -0.009 0.000 0.846 54 D CB -0.244 40.551 40.800 -0.008 0.000 0.949 54 D HN 0.250 nan 8.370 nan 0.000 0.446 55 L N 0.361 121.576 121.223 -0.012 0.000 2.042 55 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 55 L C 2.270 179.129 176.870 -0.018 0.000 1.076 55 L CA 1.488 56.318 54.840 -0.016 0.000 0.749 55 L CB -0.634 41.415 42.059 -0.017 0.000 0.893 55 L HN 0.284 nan 8.230 nan 0.000 0.432 56 I N -0.644 119.915 120.570 -0.017 0.000 2.163 56 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 56 I C 2.434 178.541 176.117 -0.017 0.000 1.085 56 I CA 1.614 62.903 61.300 -0.018 0.000 1.347 56 I CB -0.450 37.541 38.000 -0.015 0.000 1.044 56 I HN 0.368 nan 8.210 nan 0.000 0.408 57 E N 1.116 121.308 120.200 -0.015 0.000 2.085 57 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 57 E C 2.114 178.706 176.600 -0.014 0.000 0.994 57 E CA 1.562 57.954 56.400 -0.014 0.000 0.801 57 E CB -0.060 29.633 29.700 -0.012 0.000 0.743 57 E HN 0.562 nan 8.360 nan 0.000 0.453 58 K N -0.084 120.308 120.400 -0.014 0.000 2.365 58 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 58 K C 1.757 178.348 176.600 -0.014 0.000 1.042 58 K CA 1.059 57.338 56.287 -0.013 0.000 0.987 58 K CB 0.167 32.660 32.500 -0.012 0.000 0.779 58 K HN -0.099 nan 8.250 nan 0.000 0.484 59 T N 2.311 116.855 114.554 -0.018 0.000 2.812 59 T HA 0.040 4.390 4.350 -0.000 0.000 0.264 59 T C 1.794 176.485 174.700 -0.016 0.000 1.042 59 T CA 0.867 62.955 62.100 -0.020 0.000 1.140 59 T CB -0.133 68.717 68.868 -0.029 0.000 0.870 59 T HN 0.126 nan 8.240 nan 0.000 0.445 60 L N 0.277 121.490 121.223 -0.015 0.000 2.191 60 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 60 L C 2.242 179.106 176.870 -0.011 0.000 1.103 60 L CA 0.992 55.824 54.840 -0.013 0.000 0.769 60 L CB -0.579 41.470 42.059 -0.016 0.000 0.908 60 L HN 0.296 nan 8.230 nan 0.000 0.438 61 I N -0.465 120.098 120.570 -0.011 0.000 2.296 61 I HA -0.178 3.991 4.170 -0.000 0.000 0.242 61 I C 2.074 178.187 176.117 -0.007 0.000 1.087 61 I CA 0.950 62.244 61.300 -0.009 0.000 1.393 61 I CB -0.185 37.810 38.000 -0.010 0.000 1.093 61 I HN 0.174 nan 8.210 nan 0.000 0.421 62 E N 0.716 120.911 120.200 -0.008 0.000 2.510 62 E HA -0.115 4.235 4.350 -0.000 0.000 0.202 62 E C 1.865 178.464 176.600 -0.003 0.000 1.072 62 E CA 0.697 57.094 56.400 -0.006 0.000 0.883 62 E CB 0.137 29.831 29.700 -0.009 0.000 0.818 62 E HN 0.535 nan 8.360 nan 0.000 0.548 63 L N -0.864 120.358 121.223 -0.001 0.000 2.526 63 L HA 0.176 4.515 4.340 -0.000 0.000 0.210 63 L C 2.278 179.153 176.870 0.009 0.000 1.048 63 L CA 0.457 55.300 54.840 0.006 0.000 0.852 63 L CB -0.015 42.048 42.059 0.007 0.000 1.128 63 L HN 0.041 nan 8.230 nan 0.000 0.482 64 A N -0.225 122.597 122.820 0.003 0.000 1.970 64 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 64 A C 1.576 179.162 177.584 0.002 0.000 1.170 64 A CA 1.587 53.626 52.037 0.002 0.000 0.645 64 A CB -0.151 18.846 19.000 -0.005 0.000 0.816 64 A HN 0.338 nan 8.150 nan 0.000 0.447 65 D N -1.441 118.959 120.400 0.001 0.000 2.525 65 D HA 0.060 4.699 4.640 -0.000 0.000 0.248 65 D C 1.773 178.074 176.300 0.002 0.000 1.000 65 D CA 0.832 54.832 54.000 0.001 0.000 0.923 65 D CB -0.263 40.536 40.800 -0.002 0.000 1.101 65 D HN 0.467 nan 8.370 nan 0.000 0.493 66 E N 0.850 121.051 120.200 0.002 0.000 2.005 66 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 66 E C 1.526 178.129 176.600 0.006 0.000 0.987 66 E CA 0.949 57.351 56.400 0.003 0.000 0.814 66 E CB 0.308 30.008 29.700 0.000 0.000 0.772 66 E HN -0.144 nan 8.360 nan 0.000 0.453 67 K N -0.589 119.816 120.400 0.008 0.000 2.459 67 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 67 K C 0.552 177.163 176.600 0.018 0.000 1.030 67 K CA 0.788 57.082 56.287 0.013 0.000 1.026 67 K CB 0.379 32.889 32.500 0.016 0.000 0.809 67 K HN 0.345 nan 8.250 nan 0.000 0.504 68 G N 2.021 110.830 108.800 0.016 0.000 2.298 68 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.287 68 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.287 68 G C 0.177 175.093 174.900 0.027 0.000 1.075 68 G CA 0.018 45.129 45.100 0.019 0.000 0.960 68 G HN 0.260 nan 8.290 nan 0.000 0.502 69 C N 0.098 119.415 119.300 0.027 0.000 2.605 69 C HA 0.578 5.038 4.460 -0.000 0.000 0.404 69 C C 1.927 176.935 174.990 0.029 0.000 1.284 69 C CA 0.311 59.352 59.018 0.037 0.000 2.199 69 C CB 1.431 29.193 27.740 0.038 0.000 2.647 69 C HN 0.618 nan 8.230 nan 0.000 0.604 70 S N 0.563 116.285 115.700 0.037 0.000 2.511 70 S HA 0.229 4.699 4.470 -0.000 0.000 0.214 70 S C -0.140 174.468 174.600 0.013 0.000 0.997 70 S CA 0.046 58.259 58.200 0.023 0.000 0.908 70 S CB -0.022 63.196 63.200 0.030 0.000 0.803 70 S HN 0.635 nan 8.310 nan 0.000 0.504 71 L N 1.111 122.348 121.223 0.024 0.000 2.482 71 L HA 0.608 4.948 4.340 -0.000 0.000 0.263 71 L C -2.045 174.842 176.870 0.028 0.000 0.957 71 L CA -0.475 54.375 54.840 0.016 0.000 0.836 71 L CB 1.507 43.580 42.059 0.022 0.000 1.324 71 L HN -0.004 nan 8.230 nan 0.000 0.406 72 I N 5.725 126.301 120.570 0.010 0.000 2.478 72 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 72 I C -1.132 174.994 176.117 0.014 0.000 1.042 72 I CA -0.569 60.742 61.300 0.019 0.000 1.067 72 I CB 1.961 39.963 38.000 0.004 0.000 1.233 72 I HN 0.445 nan 8.210 nan 0.000 0.431 73 L N 5.829 127.074 121.223 0.037 0.000 2.313 73 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 73 L C 0.200 177.093 176.870 0.037 0.000 1.013 73 L CA -0.492 54.369 54.840 0.034 0.000 0.816 73 L CB 2.040 44.129 42.059 0.050 0.000 1.236 73 L HN 0.622 nan 8.230 nan 0.000 0.419 74 T N -1.162 113.405 114.554 0.022 0.000 2.940 74 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 74 T C -0.286 174.428 174.700 0.023 0.000 1.033 74 T CA -0.724 61.389 62.100 0.021 0.000 1.033 74 T CB 2.209 71.080 68.868 0.006 0.000 1.079 74 T HN 0.491 nan 8.240 nan 0.000 0.496 75 T N 0.323 114.894 114.554 0.027 0.000 3.011 75 T HA 0.655 5.005 4.350 -0.000 0.000 0.303 75 T C -0.127 174.586 174.700 0.023 0.000 0.997 75 T CA 0.745 62.861 62.100 0.026 0.000 1.007 75 T CB 0.119 69.010 68.868 0.037 0.000 1.017 75 T HN 1.986 nan 8.240 nan 0.000 0.443 76 G N 2.190 111.000 108.800 0.017 0.000 2.570 76 G HA2 0.419 4.379 3.960 -0.000 0.000 0.686 76 G HA3 0.419 4.379 3.960 -0.000 0.000 0.686 76 G C 0.550 175.455 174.900 0.009 0.000 1.257 76 G CA 0.345 45.453 45.100 0.015 0.000 0.846 76 G HN 2.083 nan 8.290 nan 0.000 0.627 77 G N -1.086 107.719 108.800 0.008 0.000 2.273 77 G HA2 0.135 4.095 3.960 -0.000 0.000 0.280 77 G HA3 0.135 4.095 3.960 -0.000 0.000 0.280 77 G C 0.940 175.842 174.900 0.004 0.000 1.047 77 G CA 1.685 46.788 45.100 0.005 0.000 0.869 77 G HN 2.559 nan 8.290 nan 0.000 0.502 78 T N -3.010 111.547 114.554 0.006 0.000 3.145 78 T HA 0.583 4.933 4.350 -0.000 0.000 0.281 78 T C 1.293 175.996 174.700 0.006 0.000 1.003 78 T CA 0.847 62.950 62.100 0.006 0.000 0.901 78 T CB 1.171 70.043 68.868 0.007 0.000 1.112 78 T HN 1.215 nan 8.240 nan 0.000 0.535 79 G N 2.355 111.158 108.800 0.006 0.000 2.525 79 G HA2 0.521 4.481 3.960 -0.000 0.000 0.287 79 G HA3 0.521 4.481 3.960 -0.000 0.000 0.287 79 G C -1.332 173.570 174.900 0.004 0.000 1.350 79 G CA -1.373 43.730 45.100 0.005 0.000 1.039 79 G HN 0.082 nan 8.290 nan 0.000 0.513 80 P HA 0.115 nan 4.420 nan 0.000 0.231 80 P C 0.872 178.173 177.300 0.003 0.000 1.168 80 P CA 0.656 63.758 63.100 0.003 0.000 0.779 80 P CB 0.110 31.811 31.700 0.003 0.000 0.844 81 A N 2.770 125.592 122.820 0.003 0.000 2.561 81 A HA 0.128 4.448 4.320 -0.000 0.000 0.234 81 A C -0.687 176.899 177.584 0.002 0.000 1.055 81 A CA -0.694 51.344 52.037 0.003 0.000 0.756 81 A CB -0.640 18.363 19.000 0.004 0.000 0.986 81 A HN 0.118 nan 8.150 nan 0.000 0.505 82 P HA -0.171 nan 4.420 nan 0.000 0.219 82 P C 1.015 178.315 177.300 0.001 0.000 1.146 82 P CA 1.037 64.138 63.100 0.001 0.000 0.808 82 P CB 0.126 31.826 31.700 0.001 0.000 0.779 83 R N -0.099 120.401 120.500 0.001 0.000 2.236 83 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 83 R C -0.041 176.260 176.300 0.001 0.000 1.036 83 R CA 0.516 56.616 56.100 0.001 0.000 1.001 83 R CB -0.758 29.543 30.300 0.002 0.000 0.896 83 R HN 0.236 nan 8.270 nan 0.000 0.464 84 D N 1.014 121.415 120.400 0.002 0.000 2.455 84 D HA 0.000 4.640 4.640 -0.000 0.000 0.234 84 D C 0.898 177.198 176.300 0.000 0.000 1.224 84 D CA 0.157 54.158 54.000 0.002 0.000 0.999 84 D CB 0.757 41.559 40.800 0.003 0.000 1.072 84 D HN -0.051 nan 8.370 nan 0.000 0.514 85 V N -0.157 119.756 119.914 -0.001 0.000 3.214 85 V HA 0.107 4.227 4.120 -0.000 0.000 0.330 85 V C 1.561 177.653 176.094 -0.004 0.000 1.403 85 V CA -0.252 62.047 62.300 -0.003 0.000 1.143 85 V CB 0.218 32.039 31.823 -0.004 0.000 1.098 85 V HN 0.182 nan 8.190 nan 0.000 0.463 86 T N 2.193 116.745 114.554 -0.004 0.000 2.720 86 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 86 T C -0.213 174.483 174.700 -0.007 0.000 1.037 86 T CA 2.633 64.730 62.100 -0.006 0.000 1.144 86 T CB -0.935 67.931 68.868 -0.003 0.000 0.864 86 T HN 0.519 nan 8.240 nan 0.000 0.444 87 P HA 0.004 nan 4.420 nan 0.000 0.218 87 P C 1.278 178.573 177.300 -0.008 0.000 1.149 87 P CA 0.956 64.052 63.100 -0.007 0.000 0.817 87 P CB 0.038 31.736 31.700 -0.002 0.000 0.785 88 E N -0.085 120.111 120.200 -0.007 0.000 2.031 88 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 88 E C 2.184 178.778 176.600 -0.010 0.000 0.994 88 E CA 1.671 58.066 56.400 -0.007 0.000 0.800 88 E CB -1.327 28.369 29.700 -0.006 0.000 0.752 88 E HN 0.073 nan 8.360 nan 0.000 0.447 89 A N 0.124 122.938 122.820 -0.010 0.000 1.940 89 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 89 A C 2.361 179.936 177.584 -0.016 0.000 1.176 89 A CA 2.193 54.222 52.037 -0.012 0.000 0.631 89 A CB -1.033 17.959 19.000 -0.012 0.000 0.814 89 A HN 0.297 nan 8.150 nan 0.000 0.446 90 T N -0.151 114.393 114.554 -0.018 0.000 2.821 90 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 90 T C 1.790 176.474 174.700 -0.026 0.000 1.046 90 T CA 1.335 63.421 62.100 -0.025 0.000 1.139 90 T CB -0.187 68.664 68.868 -0.028 0.000 0.871 90 T HN 0.500 nan 8.240 nan 0.000 0.454 91 E N 1.531 121.719 120.200 -0.021 0.000 2.051 91 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 91 E C 2.564 179.154 176.600 -0.018 0.000 0.991 91 E CA 1.127 57.516 56.400 -0.019 0.000 0.799 91 E CB -0.431 29.261 29.700 -0.013 0.000 0.748 91 E HN 0.502 nan 8.360 nan 0.000 0.449 92 A N 1.186 123.997 122.820 -0.015 0.000 2.125 92 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 92 A C 2.324 179.899 177.584 -0.015 0.000 1.156 92 A CA 1.568 53.597 52.037 -0.013 0.000 0.671 92 A CB -0.362 18.631 19.000 -0.011 0.000 0.794 92 A HN 0.208 nan 8.150 nan 0.000 0.459 93 V N -4.897 115.006 119.914 -0.019 0.000 3.661 93 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 93 V C 0.772 176.852 176.094 -0.023 0.000 1.315 93 V CA -0.287 62.001 62.300 -0.019 0.000 1.072 93 V CB -1.138 30.673 31.823 -0.020 0.000 0.830 93 V HN 0.375 nan 8.190 nan 0.000 0.443 94 C N 2.683 121.967 119.300 -0.027 0.000 2.351 94 C HA 0.599 5.059 4.460 -0.000 0.000 0.359 94 C C 1.518 176.493 174.990 -0.025 0.000 1.193 94 C CA -0.018 58.981 59.018 -0.032 0.000 2.270 94 C CB 1.493 29.206 27.740 -0.044 0.000 2.369 94 C HN 0.688 nan 8.230 nan 0.000 0.553 95 E N 0.476 120.662 120.200 -0.025 0.000 2.526 95 E HA 0.147 4.496 4.350 -0.000 0.000 0.208 95 E C -0.218 176.372 176.600 -0.018 0.000 0.997 95 E CA 0.165 56.554 56.400 -0.018 0.000 0.961 95 E CB 0.547 30.237 29.700 -0.016 0.000 1.030 95 E HN 0.660 nan 8.360 nan 0.000 0.483 96 K N 0.981 121.367 120.400 -0.024 0.000 2.616 96 K HA 0.293 4.613 4.320 -0.000 0.000 0.255 96 K C -1.023 175.558 176.600 -0.032 0.000 0.995 96 K CA -0.432 55.842 56.287 -0.022 0.000 0.860 96 K CB 1.324 33.812 32.500 -0.020 0.000 1.264 96 K HN -0.147 nan 8.250 nan 0.000 0.451 97 M N 3.678 123.264 119.600 -0.024 0.000 2.471 97 M HA 0.450 4.930 4.480 -0.000 0.000 0.309 97 M C -0.389 175.901 176.300 -0.017 0.000 1.186 97 M CA -0.735 54.546 55.300 -0.032 0.000 1.008 97 M CB 0.711 33.299 32.600 -0.019 0.000 1.551 97 M HN 0.509 nan 8.290 nan 0.000 0.477 98 L N 3.477 124.686 121.223 -0.023 0.000 2.417 98 L HA 0.284 4.623 4.340 -0.000 0.000 0.259 98 L C -1.438 175.503 176.870 0.118 0.000 1.023 98 L CA -1.256 53.613 54.840 0.048 0.000 0.901 98 L CB 1.470 43.540 42.059 0.018 0.000 1.227 98 L HN 0.467 nan 8.230 nan 0.000 0.454 99 P HA -0.157 nan 4.420 nan 0.000 0.219 99 P C 1.423 178.795 177.300 0.120 0.000 1.146 99 P CA 1.241 64.395 63.100 0.090 0.000 0.808 99 P CB 0.398 32.131 31.700 0.056 0.000 0.779 100 G N -0.848 108.042 108.800 0.150 0.000 2.432 100 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 100 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 100 G C 1.260 176.207 174.900 0.078 0.000 1.135 100 G CA 0.262 45.419 45.100 0.095 0.000 0.767 100 G HN 0.134 nan 8.290 nan 0.000 0.550 101 F N 1.514 121.464 119.950 -0.001 0.000 2.060 101 F HA 0.078 4.604 4.527 -0.000 0.000 0.295 101 F C 2.917 178.712 175.800 -0.009 0.000 1.120 101 F CA 1.184 59.181 58.000 -0.005 0.000 1.205 101 F CB -0.862 38.135 39.000 -0.004 0.000 0.986 101 F HN 0.163 nan 8.300 nan 0.000 0.470 102 G N -0.512 108.405 108.800 0.196 0.000 2.446 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 102 G C 1.544 176.475 174.900 0.051 0.000 1.168 102 G CA 1.038 46.196 45.100 0.097 0.000 0.771 102 G HN 0.366 nan 8.290 nan 0.000 0.551 103 E N -0.335 119.890 120.200 0.043 0.000 2.023 103 E HA -0.151 4.198 4.350 -0.000 0.000 0.196 103 E C 2.398 178.992 176.600 -0.009 0.000 1.003 103 E CA 1.105 57.513 56.400 0.013 0.000 0.809 103 E CB -0.267 29.439 29.700 0.010 0.000 0.755 103 E HN 0.317 nan 8.360 nan 0.000 0.449 104 L N 0.672 121.876 121.223 -0.032 0.000 2.046 104 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 104 L C 2.171 179.012 176.870 -0.050 0.000 1.077 104 L CA 1.690 56.493 54.840 -0.063 0.000 0.747 104 L CB -0.322 41.662 42.059 -0.126 0.000 0.896 104 L HN 0.183 nan 8.230 nan 0.000 0.432 105 M N -1.232 118.350 119.600 -0.030 0.000 2.117 105 M HA -0.216 4.263 4.480 -0.000 0.000 0.262 105 M C 2.397 178.690 176.300 -0.011 0.000 1.065 105 M CA 1.646 56.936 55.300 -0.017 0.000 1.114 105 M CB -0.373 32.237 32.600 0.018 0.000 1.361 105 M HN 0.196 nan 8.290 nan 0.000 0.408 106 R N -0.265 120.233 120.500 -0.003 0.000 2.115 106 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 106 R C 2.228 178.522 176.300 -0.011 0.000 1.111 106 R CA 1.263 57.361 56.100 -0.003 0.000 0.976 106 R CB -0.289 30.012 30.300 0.003 0.000 0.870 106 R HN 0.482 nan 8.270 nan 0.000 0.445 107 Q N 0.650 120.441 119.800 -0.016 0.000 2.020 107 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 107 Q C 2.114 178.100 176.000 -0.024 0.000 0.982 107 Q CA 2.211 58.002 55.803 -0.021 0.000 0.838 107 Q CB 0.086 28.808 28.738 -0.027 0.000 0.899 107 Q HN 0.334 nan 8.270 nan 0.000 0.423 108 V N -2.257 117.640 119.914 -0.030 0.000 2.515 108 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 108 V C 1.985 178.065 176.094 -0.024 0.000 1.058 108 V CA 1.836 64.118 62.300 -0.030 0.000 1.064 108 V CB -0.558 31.241 31.823 -0.040 0.000 0.675 108 V HN 0.175 nan 8.190 nan 0.000 0.461 109 S N 0.783 116.471 115.700 -0.020 0.000 2.406 109 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 109 S C 1.738 176.331 174.600 -0.012 0.000 1.020 109 S CA 1.564 59.755 58.200 -0.016 0.000 0.965 109 S CB -0.370 62.823 63.200 -0.012 0.000 0.798 109 S HN 0.545 nan 8.310 nan 0.000 0.488 110 L N 2.175 123.391 121.223 -0.011 0.000 2.201 110 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 110 L C 1.841 178.705 176.870 -0.009 0.000 1.105 110 L CA 1.569 56.404 54.840 -0.009 0.000 0.775 110 L CB -0.445 41.609 42.059 -0.009 0.000 0.913 110 L HN 0.114 nan 8.230 nan 0.000 0.440 111 K N -0.844 119.548 120.400 -0.012 0.000 2.059 111 K HA -0.247 4.072 4.320 -0.000 0.000 0.212 111 K C 1.912 178.507 176.600 -0.008 0.000 1.050 111 K CA 2.206 58.487 56.287 -0.011 0.000 0.927 111 K CB -0.201 32.291 32.500 -0.013 0.000 0.714 111 K HN 0.521 nan 8.250 nan 0.000 0.447 112 Q N -0.452 119.343 119.800 -0.008 0.000 2.317 112 Q HA 0.106 4.446 4.340 -0.000 0.000 0.220 112 Q C -0.613 175.384 176.000 -0.004 0.000 0.873 112 Q CA 0.013 55.813 55.803 -0.006 0.000 0.936 112 Q CB 1.462 30.196 28.738 -0.006 0.000 1.105 112 Q HN -0.032 nan 8.270 nan 0.000 0.520 113 V N 2.038 121.949 119.914 -0.005 0.000 2.357 113 V HA 0.161 4.281 4.120 -0.000 0.000 0.281 113 V C -2.043 174.049 176.094 -0.003 0.000 1.015 113 V CA -1.279 61.019 62.300 -0.003 0.000 0.827 113 V CB 1.524 33.345 31.823 -0.003 0.000 1.018 113 V HN -0.007 nan 8.190 nan 0.000 0.432 114 P HA -0.144 nan 4.420 nan 0.000 0.216 114 P C 1.441 178.740 177.300 -0.001 0.000 1.150 114 P CA 1.528 64.626 63.100 -0.002 0.000 0.843 114 P CB 0.065 31.764 31.700 -0.001 0.000 0.787 115 T N -3.948 110.605 114.554 -0.000 0.000 3.317 115 T HA 0.336 4.686 4.350 -0.000 0.000 0.250 115 T C 1.505 176.206 174.700 0.001 0.000 1.106 115 T CA 0.377 62.477 62.100 0.001 0.000 0.986 115 T CB -0.714 68.155 68.868 0.002 0.000 1.010 115 T HN -0.012 nan 8.240 nan 0.000 0.560 116 A N 2.228 125.048 122.820 -0.001 0.000 2.066 116 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 116 A C 2.156 179.740 177.584 0.001 0.000 1.157 116 A CA 0.917 52.954 52.037 -0.001 0.000 0.670 116 A CB -0.786 18.212 19.000 -0.003 0.000 0.804 116 A HN 0.859 nan 8.150 nan 0.000 0.453 117 I N -3.297 117.273 120.570 0.001 0.000 3.176 117 I HA -0.004 4.166 4.170 -0.000 0.000 0.275 117 I C 1.278 177.397 176.117 0.003 0.000 1.298 117 I CA 0.792 62.093 61.300 0.001 0.000 1.445 117 I CB -0.199 37.802 38.000 0.001 0.000 1.075 117 I HN 0.145 nan 8.210 nan 0.000 0.482 118 L N 0.414 121.639 121.223 0.003 0.000 2.529 118 L HA 0.170 4.509 4.340 -0.000 0.000 0.223 118 L C 1.366 178.239 176.870 0.005 0.000 1.113 118 L CA -0.026 54.816 54.840 0.003 0.000 0.861 118 L CB -0.212 41.849 42.059 0.003 0.000 1.012 118 L HN 0.247 nan 8.230 nan 0.000 0.461 119 S N 0.730 116.433 115.700 0.005 0.000 2.528 119 S HA 0.184 4.654 4.470 -0.000 0.000 0.277 119 S C 0.929 175.534 174.600 0.009 0.000 1.297 119 S CA -0.387 57.817 58.200 0.007 0.000 1.052 119 S CB 0.551 63.755 63.200 0.008 0.000 0.917 119 S HN 0.286 nan 8.310 nan 0.000 0.492 120 R N 2.730 123.235 120.500 0.009 0.000 2.552 120 R HA 0.160 4.500 4.340 -0.000 0.000 0.314 120 R C 0.045 176.353 176.300 0.012 0.000 1.041 120 R CA -0.193 55.913 56.100 0.010 0.000 1.076 120 R CB 0.248 30.552 30.300 0.006 0.000 1.290 120 R HN 0.682 nan 8.270 nan 0.000 0.563 121 Q N 0.774 120.584 119.800 0.016 0.000 2.349 121 Q HA 0.012 4.352 4.340 -0.000 0.000 0.287 121 Q C 0.229 176.247 176.000 0.029 0.000 1.044 121 Q CA 0.907 56.722 55.803 0.021 0.000 0.918 121 Q CB 0.982 29.737 28.738 0.029 0.000 1.242 121 Q HN -0.028 nan 8.270 nan 0.000 0.405 122 T N -0.416 114.150 114.554 0.020 0.000 2.654 122 T HA 0.805 5.154 4.350 -0.000 0.000 0.289 122 T C -1.949 172.737 174.700 -0.023 0.000 1.062 122 T CA -0.197 61.914 62.100 0.019 0.000 1.041 122 T CB 1.593 70.463 68.868 0.004 0.000 1.417 122 T HN 0.658 nan 8.240 nan 0.000 0.510 123 A N -0.204 122.569 122.820 -0.078 0.000 2.515 123 A HA 0.917 5.237 4.320 -0.000 0.000 0.298 123 A C -0.226 177.231 177.584 -0.212 0.000 1.059 123 A CA -0.089 51.798 52.037 -0.249 0.000 0.698 123 A CB 1.598 20.211 19.000 -0.645 0.000 1.289 123 A HN 1.290 nan 8.150 nan 0.000 0.404 124 G N -0.364 108.306 108.800 -0.218 0.000 2.708 124 G HA2 0.631 4.591 3.960 -0.000 0.000 0.289 124 G HA3 0.631 4.591 3.960 -0.000 0.000 0.289 124 G C -1.599 173.217 174.900 -0.141 0.000 1.416 124 G CA -0.558 44.455 45.100 -0.145 0.000 0.829 124 G HN 0.728 nan 8.290 nan 0.000 0.480 125 I N 0.470 120.984 120.570 -0.093 0.000 2.418 125 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 125 I C -0.136 175.950 176.117 -0.051 0.000 1.008 125 I CA -0.640 60.615 61.300 -0.075 0.000 1.104 125 I CB 2.225 40.187 38.000 -0.063 0.000 1.264 125 I HN 0.345 nan 8.210 nan 0.000 0.438 126 R N 5.438 125.911 120.500 -0.045 0.000 2.352 126 R HA 0.562 4.901 4.340 -0.000 0.000 0.304 126 R C 0.474 176.758 176.300 -0.026 0.000 1.104 126 R CA 0.376 56.457 56.100 -0.032 0.000 0.991 126 R CB 0.840 31.123 30.300 -0.029 0.000 1.140 126 R HN 0.938 nan 8.270 nan 0.000 0.540 127 G N 2.058 110.844 108.800 -0.023 0.000 2.559 127 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.282 127 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.282 127 G C 0.268 175.156 174.900 -0.020 0.000 1.177 127 G CA 0.414 45.503 45.100 -0.018 0.000 0.960 127 G HN 0.765 nan 8.290 nan 0.000 0.540 128 S N -0.899 114.791 115.700 -0.016 0.000 2.575 128 S HA 0.518 4.988 4.470 -0.000 0.000 0.237 128 S C 0.431 175.021 174.600 -0.017 0.000 0.975 128 S CA 0.762 58.952 58.200 -0.016 0.000 0.960 128 S CB -0.000 63.196 63.200 -0.007 0.000 0.822 128 S HN 1.599 nan 8.310 nan 0.000 0.472 129 C N 1.768 121.054 119.300 -0.022 0.000 2.456 129 C HA 0.823 5.283 4.460 -0.000 0.000 0.325 129 C C -0.526 174.436 174.990 -0.046 0.000 1.217 129 C CA -0.987 58.016 59.018 -0.024 0.000 1.687 129 C CB 0.691 28.422 27.740 -0.016 0.000 2.270 129 C HN 0.680 nan 8.230 nan 0.000 0.499 130 L N 7.007 128.197 121.223 -0.054 0.000 2.307 130 L HA 0.761 5.101 4.340 -0.000 0.000 0.284 130 L C -0.722 176.087 176.870 -0.101 0.000 1.023 130 L CA -0.045 54.736 54.840 -0.098 0.000 0.810 130 L CB 1.058 43.057 42.059 -0.101 0.000 1.231 130 L HN 0.661 nan 8.230 nan 0.000 0.423 131 I N 5.479 125.965 120.570 -0.140 0.000 2.433 131 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 131 I C -1.002 175.011 176.117 -0.174 0.000 1.001 131 I CA -0.918 60.313 61.300 -0.115 0.000 1.119 131 I CB 1.971 39.921 38.000 -0.083 0.000 1.289 131 I HN 0.269 nan 8.210 nan 0.000 0.438 132 V N 4.605 124.450 119.914 -0.116 0.000 2.686 132 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 132 V C -0.502 175.577 176.094 -0.025 0.000 1.065 132 V CA -0.852 61.387 62.300 -0.102 0.000 0.894 132 V CB 2.121 33.916 31.823 -0.048 0.000 1.004 132 V HN 0.717 nan 8.190 nan 0.000 0.424 133 N N 4.511 123.206 118.700 -0.009 0.000 2.419 133 N HA 0.628 5.368 4.740 -0.000 0.000 0.264 133 N C -0.917 174.607 175.510 0.023 0.000 1.031 133 N CA -0.475 52.578 53.050 0.006 0.000 0.951 133 N CB 1.217 39.707 38.487 0.004 0.000 1.101 133 N HN 0.510 nan 8.380 nan 0.000 0.488 134 L N 2.863 124.096 121.223 0.016 0.000 2.332 134 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 134 L C -2.067 174.806 176.870 0.006 0.000 1.016 134 L CA -2.109 52.736 54.840 0.009 0.000 0.809 134 L CB 1.355 43.412 42.059 -0.004 0.000 1.280 134 L HN 0.264 nan 8.230 nan 0.000 0.447 135 P HA 0.131 nan 4.420 nan 0.000 0.286 135 P C 0.143 177.445 177.300 0.004 0.000 1.293 135 P CA -0.233 62.867 63.100 0.001 0.000 0.770 135 P CB 0.574 32.270 31.700 -0.005 0.000 1.206 136 G N -1.276 107.528 108.800 0.007 0.000 2.939 136 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 136 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 136 G C 0.218 175.124 174.900 0.011 0.000 1.125 136 G CA 0.246 45.354 45.100 0.013 0.000 0.766 136 G HN 0.232 nan 8.290 nan 0.000 0.541 137 K N 0.982 121.385 120.400 0.005 0.000 2.201 137 K HA 0.422 4.742 4.320 -0.000 0.000 0.278 137 K C -1.626 174.973 176.600 -0.002 0.000 1.027 137 K CA -2.188 54.101 56.287 0.004 0.000 0.909 137 K CB 2.211 34.713 32.500 0.003 0.000 1.062 137 K HN -0.189 nan 8.250 nan 0.000 0.465 138 P HA -0.275 nan 4.420 nan 0.000 0.215 138 P C 0.944 178.239 177.300 -0.009 0.000 1.157 138 P CA 1.072 64.171 63.100 -0.002 0.000 0.874 138 P CB 0.297 32.000 31.700 0.004 0.000 0.790 139 Q N -0.181 119.616 119.800 -0.005 0.000 2.050 139 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 139 Q C 2.109 178.098 176.000 -0.017 0.000 0.980 139 Q CA 2.104 57.902 55.803 -0.008 0.000 0.840 139 Q CB -0.804 27.931 28.738 -0.004 0.000 0.898 139 Q HN 0.157 nan 8.270 nan 0.000 0.424 140 S N 0.794 116.484 115.700 -0.017 0.000 2.368 140 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 140 S C 2.092 176.669 174.600 -0.038 0.000 1.029 140 S CA 1.091 59.278 58.200 -0.022 0.000 0.988 140 S CB -0.259 62.932 63.200 -0.014 0.000 0.838 140 S HN 0.377 nan 8.310 nan 0.000 0.462 141 I N 1.624 122.169 120.570 -0.041 0.000 2.151 141 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 141 I C 2.584 178.629 176.117 -0.120 0.000 1.080 141 I CA 1.423 62.681 61.300 -0.070 0.000 1.339 141 I CB -0.357 37.609 38.000 -0.056 0.000 1.039 141 I HN 0.295 nan 8.210 nan 0.000 0.409 142 K N 1.111 121.456 120.400 -0.092 0.000 2.002 142 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 142 K C 2.089 178.631 176.600 -0.097 0.000 1.048 142 K CA 2.227 58.453 56.287 -0.102 0.000 0.930 142 K CB -0.096 32.386 32.500 -0.030 0.000 0.714 142 K HN 0.334 nan 8.250 nan 0.000 0.438 143 V N -0.718 119.159 119.914 -0.062 0.000 2.515 143 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 143 V C 2.315 178.367 176.094 -0.069 0.000 1.058 143 V CA 1.530 63.799 62.300 -0.052 0.000 1.064 143 V CB -1.115 30.687 31.823 -0.035 0.000 0.675 143 V HN 0.400 nan 8.190 nan 0.000 0.461 144 C N 0.154 119.406 119.300 -0.080 0.000 2.453 144 C HA 0.063 4.523 4.460 -0.000 0.000 0.277 144 C C 2.754 177.678 174.990 -0.109 0.000 1.262 144 C CA 1.069 60.042 59.018 -0.076 0.000 1.718 144 C CB -1.090 26.617 27.740 -0.054 0.000 2.031 144 C HN 0.584 nan 8.230 nan 0.000 0.480 145 L N 0.731 121.836 121.223 -0.196 0.000 2.046 145 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 145 L C 2.250 179.020 176.870 -0.167 0.000 1.077 145 L CA 1.468 56.125 54.840 -0.305 0.000 0.747 145 L CB -0.743 40.822 42.059 -0.823 0.000 0.896 145 L HN 0.362 nan 8.230 nan 0.000 0.432 146 D N 0.059 120.393 120.400 -0.110 0.000 2.178 146 D HA -0.154 4.485 4.640 -0.000 0.000 0.201 146 D C 2.147 178.432 176.300 -0.025 0.000 0.980 146 D CA 1.490 55.489 54.000 -0.001 0.000 0.842 146 D CB 0.079 40.883 40.800 0.006 0.000 0.948 146 D HN 0.360 nan 8.370 nan 0.000 0.472 147 A N 0.470 123.251 122.820 -0.065 0.000 1.935 147 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 147 A C 2.346 179.846 177.584 -0.139 0.000 1.178 147 A CA 1.408 53.389 52.037 -0.094 0.000 0.640 147 A CB -0.274 18.665 19.000 -0.101 0.000 0.825 147 A HN 0.225 nan 8.150 nan 0.000 0.447 148 V N -3.953 115.876 119.914 -0.142 0.000 3.125 148 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 148 V C 2.159 178.219 176.094 -0.056 0.000 1.113 148 V CA 1.494 63.661 62.300 -0.221 0.000 1.106 148 V CB -0.590 31.093 31.823 -0.233 0.000 0.768 148 V HN 0.286 nan 8.190 nan 0.000 0.468 149 M N 2.106 121.720 119.600 0.023 0.000 2.144 149 M HA -0.004 4.476 4.480 -0.000 0.000 0.260 149 M C -0.344 176.002 176.300 0.076 0.000 1.067 149 M CA 1.924 57.282 55.300 0.096 0.000 1.095 149 M CB -1.772 30.940 32.600 0.186 0.000 1.365 149 M HN 0.277 nan 8.290 nan 0.000 0.406 150 P HA -0.057 nan 4.420 nan 0.000 0.219 150 P C 0.533 177.890 177.300 0.095 0.000 1.146 150 P CA 1.950 65.082 63.100 0.052 0.000 0.808 150 P CB -0.150 31.553 31.700 0.005 0.000 0.779 151 A N -2.170 120.694 122.820 0.073 0.000 2.390 151 A HA 0.169 4.489 4.320 -0.000 0.000 0.232 151 A C 1.833 179.548 177.584 0.218 0.000 1.233 151 A CA -0.106 52.023 52.037 0.153 0.000 0.907 151 A CB -0.881 18.163 19.000 0.074 0.000 0.967 151 A HN 0.048 nan 8.150 nan 0.000 0.512 152 I N 0.462 121.145 120.570 0.188 0.000 2.163 152 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 152 I C -0.605 175.580 176.117 0.113 0.000 1.081 152 I CA 1.327 62.744 61.300 0.195 0.000 1.353 152 I CB -1.072 37.027 38.000 0.165 0.000 1.054 152 I HN 0.149 nan 8.210 nan 0.000 0.407 153 P HA -0.232 nan 4.420 nan 0.000 0.216 153 P C 1.573 178.891 177.300 0.030 0.000 1.153 153 P CA 1.527 64.619 63.100 -0.014 0.000 0.858 153 P CB -0.145 31.507 31.700 -0.081 0.000 0.789 154 Y N -0.424 119.867 120.300 -0.015 0.000 2.242 154 Y HA -0.220 4.329 4.550 -0.000 0.000 0.291 154 Y C 2.462 178.383 175.900 0.035 0.000 1.137 154 Y CA 0.900 59.004 58.100 0.006 0.000 1.181 154 Y CB -1.184 37.300 38.460 0.040 0.000 0.989 154 Y HN 0.008 nan 8.280 nan 0.000 0.527 155 C N 0.379 119.697 119.300 0.031 0.000 2.429 155 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 155 C C 2.667 177.601 174.990 -0.093 0.000 1.262 155 C CA 1.484 60.479 59.018 -0.038 0.000 1.733 155 C CB -1.534 26.272 27.740 0.109 0.000 2.010 155 C HN 0.621 nan 8.230 nan 0.000 0.483 156 I N 0.879 121.420 120.570 -0.050 0.000 2.493 156 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 156 I C 2.011 178.088 176.117 -0.068 0.000 1.160 156 I CA 1.523 62.793 61.300 -0.050 0.000 1.445 156 I CB -0.613 37.370 38.000 -0.030 0.000 1.086 156 I HN 0.365 nan 8.210 nan 0.000 0.433 157 D N 1.113 121.451 120.400 -0.105 0.000 2.097 157 D HA -0.091 4.548 4.640 -0.000 0.000 0.197 157 D C 2.306 178.524 176.300 -0.136 0.000 0.984 157 D CA 1.164 55.113 54.000 -0.085 0.000 0.826 157 D CB -0.267 40.493 40.800 -0.067 0.000 0.973 157 D HN 0.251 nan 8.370 nan 0.000 0.460 158 L N 0.801 121.865 121.223 -0.266 0.000 2.265 158 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 158 L C 1.744 178.544 176.870 -0.116 0.000 1.117 158 L CA 0.635 55.339 54.840 -0.227 0.000 0.782 158 L CB -0.331 41.537 42.059 -0.318 0.000 0.914 158 L HN 0.151 nan 8.230 nan 0.000 0.441 159 I N -3.491 117.024 120.570 -0.093 0.000 3.805 159 I HA 0.412 4.582 4.170 -0.000 0.000 0.337 159 I C 1.029 177.125 176.117 -0.035 0.000 1.539 159 I CA -0.061 61.206 61.300 -0.056 0.000 1.176 159 I CB -0.352 37.617 38.000 -0.051 0.000 1.248 159 I HN 0.107 nan 8.210 nan 0.000 0.437 160 G N 1.383 110.165 108.800 -0.031 0.000 2.283 160 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 160 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 160 G C 0.444 175.344 174.900 0.001 0.000 1.029 160 G CA 0.155 45.249 45.100 -0.010 0.000 0.840 160 G HN 0.871 nan 8.290 nan 0.000 0.505 161 G N -0.983 107.816 108.800 -0.002 0.000 2.537 161 G HA2 0.837 4.797 3.960 -0.000 0.000 0.297 161 G HA3 0.837 4.797 3.960 -0.000 0.000 0.297 161 G C 0.558 175.479 174.900 0.036 0.000 1.310 161 G CA 0.134 45.239 45.100 0.010 0.000 1.027 161 G HN 1.490 nan 8.290 nan 0.000 0.505 162 A N -1.137 121.709 122.820 0.044 0.000 2.425 162 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 162 A C -0.648 176.993 177.584 0.095 0.000 1.077 162 A CA -0.251 51.832 52.037 0.077 0.000 0.781 162 A CB 0.070 19.114 19.000 0.073 0.000 1.020 162 A HN 0.699 nan 8.150 nan 0.000 0.494 163 Y N 1.710 122.022 120.300 0.020 0.000 2.393 163 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 163 Y C -0.124 175.790 175.900 0.024 0.000 1.029 163 Y CA -0.031 58.082 58.100 0.021 0.000 1.239 163 Y CB 0.462 38.934 38.460 0.019 0.000 1.170 163 Y HN 0.607 nan 8.280 nan 0.000 0.515 164 I N 6.195 126.553 120.570 -0.353 0.000 2.647 164 I HA 0.398 4.567 4.170 -0.000 0.000 0.295 164 I C -1.726 174.185 176.117 -0.342 0.000 1.078 164 I CA -0.592 60.578 61.300 -0.217 0.000 1.048 164 I CB 1.666 39.586 38.000 -0.134 0.000 1.239 164 I HN 0.579 nan 8.210 nan 0.000 0.421 165 D N 3.881 124.180 120.400 -0.169 0.000 2.547 165 D HA 0.555 5.194 4.640 -0.000 0.000 0.231 165 D C -1.102 175.147 176.300 -0.085 0.000 1.099 165 D CA 0.108 54.033 54.000 -0.125 0.000 0.901 165 D CB 2.685 43.478 40.800 -0.011 0.000 1.478 165 D HN 0.661 nan 8.370 nan 0.000 0.471 166 T N -1.392 113.121 114.554 -0.070 0.000 2.930 166 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 166 T C -0.332 174.339 174.700 -0.048 0.000 1.052 166 T CA -0.923 61.131 62.100 -0.076 0.000 1.017 166 T CB 1.557 70.376 68.868 -0.082 0.000 1.137 166 T HN 0.142 nan 8.240 nan 0.000 0.511 167 D N 1.714 122.078 120.400 -0.060 0.000 2.348 167 D HA 0.246 4.885 4.640 -0.000 0.000 0.259 167 D C -1.486 174.796 176.300 -0.030 0.000 1.296 167 D CA -2.161 51.815 54.000 -0.040 0.000 0.931 167 D CB 0.862 41.631 40.800 -0.051 0.000 1.067 167 D HN 0.147 nan 8.370 nan 0.000 0.503 168 P HA -0.176 nan 4.420 nan 0.000 0.218 168 P C 0.536 177.834 177.300 -0.004 0.000 1.147 168 P CA 0.962 64.061 63.100 -0.002 0.000 0.827 168 P CB 0.161 31.865 31.700 0.005 0.000 0.778 169 N N -1.339 117.355 118.700 -0.010 0.000 2.521 169 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 169 N C 1.123 176.625 175.510 -0.014 0.000 1.146 169 N CA 0.780 53.824 53.050 -0.009 0.000 0.893 169 N CB 0.129 38.611 38.487 -0.009 0.000 0.975 169 N HN 0.366 nan 8.380 nan 0.000 0.451 170 K N -0.455 119.931 120.400 -0.023 0.000 2.412 170 K HA 0.266 4.585 4.320 -0.000 0.000 0.201 170 K C -0.196 176.395 176.600 -0.014 0.000 1.275 170 K CA 0.404 56.672 56.287 -0.031 0.000 0.910 170 K CB 1.445 33.899 32.500 -0.076 0.000 1.346 170 K HN -0.192 nan 8.250 nan 0.000 0.490 171 V N 2.065 121.969 119.914 -0.018 0.000 2.789 171 V HA 0.178 4.298 4.120 -0.000 0.000 0.300 171 V C -1.473 174.626 176.094 0.009 0.000 1.184 171 V CA -1.043 61.263 62.300 0.009 0.000 0.930 171 V CB 2.024 33.865 31.823 0.030 0.000 1.041 171 V HN 0.094 nan 8.190 nan 0.000 0.430 172 K N 3.464 123.880 120.400 0.027 0.000 2.268 172 K HA 0.700 5.020 4.320 -0.000 0.000 0.276 172 K C 0.251 176.891 176.600 0.068 0.000 1.080 172 K CA -0.351 55.961 56.287 0.041 0.000 0.910 172 K CB 1.182 33.716 32.500 0.057 0.000 1.163 172 K HN 0.941 nan 8.250 nan 0.000 0.465 173 A N 5.447 128.293 122.820 0.043 0.000 2.473 173 A HA 0.049 4.369 4.320 -0.000 0.000 0.282 173 A C -0.361 177.273 177.584 0.084 0.000 1.163 173 A CA -0.188 51.881 52.037 0.053 0.000 0.827 173 A CB -0.535 18.458 19.000 -0.011 0.000 1.098 173 A HN 0.740 nan 8.150 nan 0.000 0.515 174 F N 3.210 123.138 119.950 -0.038 0.000 2.529 174 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 174 F C 0.873 176.590 175.800 -0.137 0.000 1.102 174 F CA 0.515 58.466 58.000 -0.081 0.000 1.271 174 F CB 0.511 39.456 39.000 -0.092 0.000 1.120 174 F HN 0.557 nan 8.300 nan 0.000 0.579 175 R N 6.674 126.665 120.500 -0.847 0.000 2.631 175 R HA 0.274 4.613 4.340 -0.000 0.000 0.289 175 R C -2.494 173.216 176.300 -0.983 0.000 1.303 175 R CA -1.608 54.027 56.100 -0.775 0.000 0.989 175 R CB 1.337 31.488 30.300 -0.249 0.000 1.208 175 R HN 0.478 nan 8.270 nan 0.000 0.461 176 P HA 0.242 nan 4.420 nan 0.000 0.274 176 P C -0.785 176.320 177.300 -0.324 0.000 1.256 176 P CA -0.426 62.278 63.100 -0.661 0.000 0.795 176 P CB 1.264 32.705 31.700 -0.432 0.000 1.038 177 K N 0.000 120.297 120.400 -0.171 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 177 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543