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 3ko4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.401 176.300 0.169 0.000 1.140 1 M CA 0.000 55.470 55.300 0.283 0.000 0.988 1 M CB 0.000 32.743 32.600 0.239 0.000 1.302 2 R N 1.313 121.909 120.500 0.160 0.000 2.740 2 R HA 0.973 5.312 4.340 -0.002 0.000 0.282 2 R C -1.264 175.013 176.300 -0.039 0.000 0.969 2 R CA -1.089 54.936 56.100 -0.126 0.000 0.918 2 R CB 2.796 32.920 30.300 -0.293 0.000 1.175 2 R HN 1.045 nan 8.270 nan 0.000 0.464 3 V N 3.158 122.981 119.914 -0.152 0.000 2.668 3 V HA 0.336 4.455 4.120 -0.002 0.000 0.304 3 V C -1.203 174.910 176.094 0.031 0.000 1.071 3 V CA -0.665 61.643 62.300 0.014 0.000 0.894 3 V CB 2.184 34.046 31.823 0.065 0.000 1.008 3 V HN 0.479 nan 8.190 nan 0.000 0.425 4 V N 8.418 128.451 119.914 0.198 0.000 2.348 4 V HA 0.501 4.620 4.120 -0.002 0.000 0.270 4 V C 0.031 176.288 176.094 0.271 0.000 1.037 4 V CA -0.217 62.243 62.300 0.266 0.000 0.872 4 V CB 1.259 33.247 31.823 0.275 0.000 1.002 4 V HN 0.690 nan 8.190 nan 0.000 0.464 5 I N 5.598 126.271 120.570 0.171 0.000 2.354 5 I HA 0.499 4.668 4.170 -0.002 0.000 0.292 5 I C -0.098 176.081 176.117 0.103 0.000 0.989 5 I CA -0.384 60.983 61.300 0.112 0.000 1.188 5 I CB 1.331 39.374 38.000 0.071 0.000 1.342 5 I HN 0.530 nan 8.210 nan 0.000 0.457 6 Q N 5.410 125.263 119.800 0.089 0.000 2.375 6 Q HA 0.499 4.838 4.340 -0.002 0.000 0.271 6 Q C -0.754 175.246 176.000 0.000 0.000 1.074 6 Q CA -0.998 54.845 55.803 0.068 0.000 0.808 6 Q CB 3.248 32.072 28.738 0.143 0.000 1.327 6 Q HN 0.503 nan 8.270 nan 0.000 0.441 7 R N 1.692 122.158 120.500 -0.058 0.000 2.265 7 R HA 0.377 4.715 4.340 -0.002 0.000 0.314 7 R C -0.424 175.854 176.300 -0.037 0.000 1.053 7 R CA -0.239 55.780 56.100 -0.135 0.000 0.931 7 R CB 0.612 30.707 30.300 -0.340 0.000 1.024 7 R HN 0.527 nan 8.270 nan 0.000 0.457 8 V N 1.422 121.350 119.914 0.025 0.000 2.881 8 V HA 0.439 4.557 4.120 -0.002 0.000 0.316 8 V C 0.371 176.484 176.094 0.032 0.000 1.070 8 V CA -0.731 61.584 62.300 0.025 0.000 0.976 8 V CB 2.120 33.949 31.823 0.009 0.000 1.038 8 V HN 0.833 nan 8.190 nan 0.000 0.446 9 K N 1.348 121.751 120.400 0.005 0.000 2.356 9 K HA 0.537 4.855 4.320 -0.002 0.000 0.195 9 K C 0.631 177.201 176.600 -0.051 0.000 1.037 9 K CA 0.885 57.158 56.287 -0.024 0.000 1.014 9 K CB 0.459 32.956 32.500 -0.005 0.000 0.815 9 K HN 1.190 nan 8.250 nan 0.000 0.507 10 G N -0.796 107.985 108.800 -0.032 0.000 2.328 10 G HA2 0.550 4.508 3.960 -0.002 0.000 0.295 10 G HA3 0.550 4.508 3.960 -0.002 0.000 0.295 10 G C -1.965 172.924 174.900 -0.019 0.000 1.413 10 G CA -0.334 44.745 45.100 -0.035 0.000 0.817 10 G HN 0.095 nan 8.290 nan 0.000 0.546 11 A N -0.454 122.354 122.820 -0.021 0.000 2.555 11 A HA 0.733 5.052 4.320 -0.002 0.000 0.297 11 A C -1.280 176.296 177.584 -0.014 0.000 1.060 11 A CA -0.475 51.553 52.037 -0.014 0.000 0.710 11 A CB 0.940 19.926 19.000 -0.024 0.000 1.282 11 A HN 1.076 nan 8.150 nan 0.000 0.399 12 I N 1.970 122.537 120.570 -0.005 0.000 2.441 12 I HA 0.562 4.731 4.170 -0.002 0.000 0.295 12 I C -0.511 175.605 176.117 -0.002 0.000 0.994 12 I CA -0.649 60.649 61.300 -0.003 0.000 1.144 12 I CB 1.895 39.897 38.000 0.002 0.000 1.314 12 I HN 0.652 nan 8.210 nan 0.000 0.445 13 L N 5.646 126.867 121.223 -0.003 0.000 2.349 13 L HA 0.609 4.948 4.340 -0.002 0.000 0.278 13 L C -0.811 176.061 176.870 0.004 0.000 0.996 13 L CA 0.143 54.980 54.840 -0.006 0.000 0.825 13 L CB 1.365 43.416 42.059 -0.013 0.000 1.243 13 L HN 0.631 nan 8.230 nan 0.000 0.412 14 S N 3.306 119.010 115.700 0.007 0.000 2.600 14 S HA 0.768 5.236 4.470 -0.002 0.000 0.300 14 S C -0.666 173.954 174.600 0.033 0.000 1.087 14 S CA -0.682 57.533 58.200 0.025 0.000 0.965 14 S CB 2.115 65.338 63.200 0.039 0.000 1.089 14 S HN 0.546 nan 8.310 nan 0.000 0.496 15 V N -0.447 119.499 119.914 0.054 0.000 2.881 15 V HA 0.650 4.768 4.120 -0.002 0.000 0.316 15 V C 0.181 176.339 176.094 0.106 0.000 1.070 15 V CA -1.283 61.069 62.300 0.087 0.000 0.976 15 V CB 0.965 32.831 31.823 0.071 0.000 1.038 15 V HN 0.818 nan 8.190 nan 0.000 0.446 28 E N 4.518 124.745 120.200 0.044 0.000 2.220 28 E HA 0.436 4.785 4.350 -0.002 0.000 0.256 28 E C -0.752 175.867 176.600 0.032 0.000 0.881 28 E CA -0.691 55.730 56.400 0.034 0.000 0.766 28 E CB 1.481 31.201 29.700 0.033 0.000 1.187 28 E HN 0.520 nan 8.360 nan 0.000 0.419 29 I N 6.094 126.679 120.570 0.025 0.000 2.826 29 I HA -0.122 4.047 4.170 -0.002 0.000 0.295 29 I C 1.366 177.495 176.117 0.020 0.000 1.213 29 I CA 0.796 62.108 61.300 0.020 0.000 1.436 29 I CB 0.404 38.412 38.000 0.014 0.000 1.348 29 I HN 0.687 nan 8.210 nan 0.000 0.570 30 I N 1.218 121.800 120.570 0.019 0.000 4.312 30 I HA 0.299 4.468 4.170 -0.002 0.000 0.324 30 I C 0.713 176.839 176.117 0.015 0.000 1.298 30 I CA 0.130 61.442 61.300 0.020 0.000 1.231 30 I CB 0.681 38.699 38.000 0.030 0.000 1.152 30 I HN 0.385 nan 8.210 nan 0.000 0.421 31 S N 0.317 116.022 115.700 0.008 0.000 2.704 31 S HA 0.682 5.151 4.470 -0.002 0.000 0.296 31 S C -1.235 173.360 174.600 -0.007 0.000 1.138 31 S CA -0.509 57.691 58.200 -0.000 0.000 0.875 31 S CB 1.879 65.077 63.200 -0.003 0.000 1.151 31 S HN 0.461 nan 8.310 nan 0.000 0.500 32 E N 0.854 121.045 120.200 -0.016 0.000 2.935 32 E HA 0.378 4.726 4.350 -0.002 0.000 0.321 32 E C -1.850 174.735 176.600 -0.025 0.000 1.070 32 E CA -0.420 55.969 56.400 -0.018 0.000 0.882 32 E CB 0.569 30.262 29.700 -0.012 0.000 1.224 32 E HN 0.682 nan 8.360 nan 0.000 0.445 33 I N 0.428 120.980 120.570 -0.029 0.000 3.074 33 I HA 0.644 4.813 4.170 -0.002 0.000 0.310 33 I C -0.274 175.818 176.117 -0.043 0.000 1.153 33 I CA -1.033 60.246 61.300 -0.035 0.000 0.993 33 I CB 1.952 39.929 38.000 -0.038 0.000 1.237 33 I HN 0.281 nan 8.210 nan 0.000 0.443 34 K N 1.858 122.222 120.400 -0.059 0.000 2.879 34 K HA 0.351 4.670 4.320 -0.002 0.000 0.287 34 K C -0.061 176.442 176.600 -0.161 0.000 0.988 34 K CA -0.505 55.728 56.287 -0.090 0.000 1.528 34 K CB -0.389 32.060 32.500 -0.084 0.000 2.046 34 K HN 0.691 nan 8.250 nan 0.000 0.785 35 N N 0.665 119.171 118.700 -0.324 0.000 2.374 35 N HA 0.158 4.896 4.740 -0.002 0.000 0.241 35 N C 0.656 175.860 175.510 -0.511 0.000 1.262 35 N CA 0.937 53.656 53.050 -0.552 0.000 0.880 35 N CB 0.401 38.223 38.487 -1.107 0.000 1.105 35 N HN 0.640 nan 8.380 nan 0.000 0.438 36 G N -0.152 108.601 108.800 -0.078 0.000 2.347 36 G HA2 0.155 4.114 3.960 -0.002 0.000 0.224 36 G HA3 0.155 4.114 3.960 -0.002 0.000 0.224 36 G C -1.833 173.280 174.900 0.356 0.000 1.318 36 G CA -0.828 44.432 45.100 0.266 0.000 1.016 36 G HN 0.402 nan 8.290 nan 0.000 0.469 37 L N 0.414 121.766 121.223 0.214 0.000 2.381 37 L HA 0.737 5.076 4.340 -0.002 0.000 0.268 37 L C -0.424 176.428 176.870 -0.031 0.000 0.997 37 L CA -0.843 54.053 54.840 0.094 0.000 0.818 37 L CB 2.352 44.477 42.059 0.110 0.000 1.310 37 L HN 0.654 nan 8.230 nan 0.000 0.416 38 I N 1.620 122.130 120.570 -0.099 0.000 2.353 38 I HA 0.392 4.561 4.170 -0.002 0.000 0.293 38 I C -0.849 175.072 176.117 -0.327 0.000 0.992 38 I CA -0.028 61.104 61.300 -0.281 0.000 1.268 38 I CB 0.787 38.545 38.000 -0.403 0.000 1.387 38 I HN 0.642 nan 8.210 nan 0.000 0.478 39 C N 7.422 126.513 119.300 -0.349 0.000 2.301 39 C HA 0.461 4.920 4.460 -0.002 0.000 0.323 39 C C -0.469 174.374 174.990 -0.244 0.000 1.265 39 C CA -0.741 58.169 59.018 -0.181 0.000 1.503 39 C CB -0.231 27.498 27.740 -0.019 0.000 2.195 39 C HN 0.530 nan 8.230 nan 0.000 0.477 40 F N 3.836 123.824 119.950 0.063 0.000 2.404 40 F HA 0.536 5.062 4.527 -0.002 0.000 0.358 40 F C 0.125 175.977 175.800 0.087 0.000 1.120 40 F CA -0.594 57.439 58.000 0.055 0.000 1.144 40 F CB 0.749 39.761 39.000 0.020 0.000 1.133 40 F HN 0.338 nan 8.300 nan 0.000 0.495 41 L N 4.147 125.535 121.223 0.276 0.000 2.415 41 L HA 0.719 5.058 4.340 -0.002 0.000 0.268 41 L C -0.253 176.796 176.870 0.297 0.000 0.984 41 L CA -0.321 54.684 54.840 0.275 0.000 0.853 41 L CB 1.136 43.389 42.059 0.324 0.000 1.215 41 L HN 0.543 nan 8.230 nan 0.000 0.419 42 G N 5.359 114.335 108.800 0.293 0.000 2.367 42 G HA2 0.598 4.556 3.960 -0.002 0.000 0.314 42 G HA3 0.598 4.556 3.960 -0.002 0.000 0.314 42 G C -0.714 174.551 174.900 0.608 0.000 1.130 42 G CA -0.491 44.864 45.100 0.425 0.000 0.864 42 G HN 0.587 nan 8.290 nan 0.000 0.486 43 I N 2.251 123.107 120.570 0.476 0.000 2.330 43 I HA 0.204 4.372 4.170 -0.002 0.000 0.289 43 I C 0.592 176.595 176.117 -0.189 0.000 1.001 43 I CA -0.833 60.615 61.300 0.246 0.000 1.193 43 I CB 1.264 39.398 38.000 0.223 0.000 1.345 43 I HN 0.516 nan 8.210 nan 0.000 0.461 44 H N 5.968 124.685 119.070 -0.588 0.000 2.679 44 H HA 0.128 4.682 4.556 -0.002 0.000 0.369 44 H C 0.732 175.780 175.328 -0.467 0.000 1.178 44 H CA 0.418 55.877 56.048 -0.981 0.000 1.419 44 H CB 1.289 30.595 29.762 -0.760 0.000 1.458 44 H HN 0.597 nan 8.280 nan 0.000 0.605 45 K N 1.249 120.991 120.400 -1.096 0.000 2.001 45 K HA -0.153 4.166 4.320 -0.002 0.000 0.214 45 K C 1.152 177.560 176.600 -0.320 0.000 1.050 45 K CA 2.000 57.919 56.287 -0.615 0.000 0.934 45 K CB 0.086 32.217 32.500 -0.616 0.000 0.718 45 K HN 0.578 nan 8.250 nan 0.000 0.443 46 N N 1.415 120.038 118.700 -0.128 0.000 2.313 46 N HA -0.010 4.728 4.740 -0.002 0.000 0.207 46 N C -0.725 174.814 175.510 0.049 0.000 1.141 46 N CA 0.232 53.292 53.050 0.017 0.000 0.830 46 N CB 0.095 38.640 38.487 0.097 0.000 1.008 46 N HN 0.153 nan 8.380 nan 0.000 0.481 47 D N 1.505 121.892 120.400 -0.021 0.000 2.472 47 D HA -0.008 4.631 4.640 -0.002 0.000 0.237 47 D C 0.962 177.270 176.300 0.013 0.000 1.141 47 D CA 0.698 54.684 54.000 -0.023 0.000 0.875 47 D CB 1.010 41.667 40.800 -0.238 0.000 1.192 47 D HN 0.254 nan 8.370 nan 0.000 0.450 48 T N -1.107 113.566 114.554 0.199 0.000 2.937 48 T HA 0.159 4.507 4.350 -0.002 0.000 0.283 48 T C 1.168 176.193 174.700 0.542 0.000 1.012 48 T CA -0.952 61.338 62.100 0.317 0.000 0.997 48 T CB 1.048 70.039 68.868 0.205 0.000 1.136 48 T HN 0.567 nan 8.240 nan 0.000 0.551 49 W N 0.517 121.983 121.300 0.277 0.000 2.425 49 W HA -0.085 4.573 4.660 -0.003 0.000 0.277 49 W C 1.436 178.028 176.519 0.121 0.000 1.231 49 W CA 0.974 58.415 57.345 0.160 0.000 1.248 49 W CB 0.105 29.601 29.460 0.060 0.000 1.117 49 W HN 0.755 nan 8.180 nan 0.000 0.568 50 E N 0.538 120.826 120.200 0.146 0.000 2.051 50 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 50 E C 1.623 178.234 176.600 0.018 0.000 0.991 50 E CA 1.378 57.801 56.400 0.037 0.000 0.799 50 E CB -0.791 28.956 29.700 0.078 0.000 0.748 50 E HN 0.392 nan 8.360 nan 0.000 0.449 51 D N 0.761 121.219 120.400 0.097 0.000 2.116 51 D HA -0.179 4.459 4.640 -0.002 0.000 0.193 51 D C 1.843 178.195 176.300 0.087 0.000 0.998 51 D CA 1.612 55.690 54.000 0.131 0.000 0.836 51 D CB 0.001 40.928 40.800 0.212 0.000 0.951 51 D HN 0.131 nan 8.370 nan 0.000 0.449 52 A N 0.963 123.789 122.820 0.011 0.000 1.902 52 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 52 A C 2.404 179.690 177.584 -0.496 0.000 1.181 52 A CA 0.902 52.776 52.037 -0.272 0.000 0.623 52 A CB -0.746 17.814 19.000 -0.733 0.000 0.818 52 A HN 0.182 nan 8.150 nan 0.000 0.443 53 L N -2.386 118.487 121.223 -0.583 0.000 2.156 53 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 53 L C 2.495 179.206 176.870 -0.265 0.000 1.095 53 L CA 1.274 55.805 54.840 -0.514 0.000 0.770 53 L CB -0.480 41.311 42.059 -0.446 0.000 0.914 53 L HN 0.577 nan 8.230 nan 0.000 0.439 54 Y N 0.781 120.947 120.300 -0.223 0.000 2.049 54 Y HA -0.337 4.212 4.550 -0.002 0.000 0.277 54 Y C 2.527 178.339 175.900 -0.146 0.000 1.143 54 Y CA 1.758 59.773 58.100 -0.141 0.000 1.115 54 Y CB -0.074 38.338 38.460 -0.081 0.000 0.975 54 Y HN -0.056 nan 8.280 nan 0.000 0.487 55 I N 0.626 121.198 120.570 0.002 0.000 2.074 55 I HA -0.398 3.770 4.170 -0.002 0.000 0.238 55 I C 2.483 178.476 176.117 -0.206 0.000 1.037 55 I CA 2.103 63.374 61.300 -0.049 0.000 1.301 55 I CB -1.618 36.400 38.000 0.030 0.000 1.016 55 I HN 0.365 nan 8.210 nan 0.000 0.400 56 I N 0.111 120.431 120.570 -0.417 0.000 2.194 56 I HA -0.328 3.841 4.170 -0.002 0.000 0.246 56 I C 2.819 178.659 176.117 -0.462 0.000 1.093 56 I CA 1.604 62.435 61.300 -0.780 0.000 1.355 56 I CB -0.560 36.875 38.000 -0.940 0.000 1.046 56 I HN 0.253 nan 8.210 nan 0.000 0.413 57 R N 0.949 121.231 120.500 -0.363 0.000 2.148 57 R HA -0.134 4.204 4.340 -0.002 0.000 0.227 57 R C 2.134 178.290 176.300 -0.241 0.000 1.103 57 R CA 1.057 56.990 56.100 -0.279 0.000 0.983 57 R CB 0.133 30.259 30.300 -0.290 0.000 0.874 57 R HN 0.196 nan 8.270 nan 0.000 0.451 58 K N 0.021 120.255 120.400 -0.276 0.000 2.067 58 K HA -0.008 4.310 4.320 -0.002 0.000 0.203 58 K C 2.146 178.717 176.600 -0.048 0.000 1.048 58 K CA 1.028 57.190 56.287 -0.209 0.000 0.954 58 K CB -0.549 31.777 32.500 -0.290 0.000 0.737 58 K HN 0.225 nan 8.250 nan 0.000 0.444 59 C N 1.478 120.800 119.300 0.036 0.000 2.413 59 C HA -0.067 4.392 4.460 -0.002 0.000 0.276 59 C C 2.858 177.952 174.990 0.174 0.000 1.236 59 C CA 0.568 59.683 59.018 0.162 0.000 1.735 59 C CB -1.102 26.853 27.740 0.357 0.000 2.031 59 C HN 0.342 nan 8.230 nan 0.000 0.474 60 L N 0.987 122.305 121.223 0.157 0.000 2.046 60 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 60 L C 2.208 179.078 176.870 0.001 0.000 1.077 60 L CA 1.465 56.351 54.840 0.077 0.000 0.747 60 L CB -0.526 41.549 42.059 0.026 0.000 0.896 60 L HN 0.482 nan 8.230 nan 0.000 0.432 61 N N -0.521 118.167 118.700 -0.019 0.000 2.325 61 N HA 0.134 4.873 4.740 -0.002 0.000 0.182 61 N C 0.435 175.956 175.510 0.020 0.000 1.088 61 N CA 0.043 53.078 53.050 -0.024 0.000 0.879 61 N CB 0.506 38.956 38.487 -0.061 0.000 0.983 61 N HN 0.227 nan 8.380 nan 0.000 0.471 62 L N 2.257 123.504 121.223 0.040 0.000 2.597 62 L HA 0.044 4.383 4.340 -0.002 0.000 0.271 62 L C 0.526 177.486 176.870 0.150 0.000 1.157 62 L CA 0.087 54.967 54.840 0.067 0.000 0.928 62 L CB 0.216 42.303 42.059 0.047 0.000 1.216 62 L HN -0.216 nan 8.230 nan 0.000 0.481 63 R N 4.699 125.292 120.500 0.155 0.000 2.853 63 R HA 0.082 4.420 4.340 -0.002 0.000 0.238 63 R C 0.620 177.119 176.300 0.332 0.000 1.538 63 R CA 0.090 56.328 56.100 0.229 0.000 1.166 63 R CB -0.061 30.346 30.300 0.180 0.000 1.201 63 R HN 0.625 nan 8.270 nan 0.000 0.606 64 L N 0.647 122.058 121.223 0.312 0.000 2.607 64 L HA 0.227 4.566 4.340 -0.002 0.000 0.228 64 L C 0.246 177.039 176.870 -0.128 0.000 1.123 64 L CA -0.143 54.808 54.840 0.185 0.000 0.890 64 L CB 0.128 42.099 42.059 -0.148 0.000 1.103 64 L HN 0.410 nan 8.230 nan 0.000 0.468 65 W N 0.581 121.907 121.300 0.044 0.000 2.761 65 W HA 0.335 4.994 4.660 -0.001 0.000 0.340 65 W C -0.245 176.197 176.519 -0.129 0.000 1.072 65 W CA -0.910 56.398 57.345 -0.061 0.000 1.215 65 W CB 1.508 30.981 29.460 0.022 0.000 1.420 65 W HN -0.074 nan 8.180 nan 0.000 0.519 66 N N 2.076 120.794 118.700 0.030 0.000 2.399 66 N HA 0.025 4.764 4.740 -0.002 0.000 0.250 66 N C -0.162 175.367 175.510 0.033 0.000 1.272 66 N CA 0.080 53.107 53.050 -0.037 0.000 0.928 66 N CB 0.578 39.007 38.487 -0.096 0.000 1.158 66 N HN 0.326 nan 8.380 nan 0.000 0.463 67 N N 0.720 119.422 118.700 0.003 0.000 2.617 67 N HA 0.091 4.829 4.740 -0.002 0.000 0.263 67 N C -0.849 174.657 175.510 -0.007 0.000 1.074 67 N CA -0.262 52.789 53.050 0.001 0.000 0.841 67 N CB 0.769 39.256 38.487 0.000 0.000 1.221 67 N HN 0.346 nan 8.380 nan 0.000 0.529 68 D N 1.977 122.372 120.400 -0.008 0.000 4.400 68 D HA -0.318 4.320 4.640 -0.002 0.000 0.247 68 D C 0.428 176.720 176.300 -0.013 0.000 1.182 68 D CA 2.245 56.239 54.000 -0.009 0.000 2.203 68 D CB -0.685 40.111 40.800 -0.006 0.000 1.203 68 D HN 0.718 nan 8.370 nan 0.000 0.438 69 N N 1.108 119.802 118.700 -0.011 0.000 2.622 69 N HA 0.001 4.740 4.740 -0.002 0.000 0.213 69 N C 0.419 175.923 175.510 -0.009 0.000 1.037 69 N CA 0.151 53.196 53.050 -0.008 0.000 0.999 69 N CB 0.600 39.087 38.487 -0.000 0.000 1.342 69 N HN 0.363 nan 8.380 nan 0.000 0.465 70 K N 3.016 123.415 120.400 -0.001 0.000 2.322 70 K HA 0.203 4.522 4.320 -0.002 0.000 0.283 70 K C 0.192 176.779 176.600 -0.021 0.000 1.042 70 K CA -0.126 56.166 56.287 0.008 0.000 0.958 70 K CB 0.650 33.167 32.500 0.029 0.000 0.984 70 K HN 0.030 nan 8.250 nan 0.000 0.473 71 T N -0.836 113.690 114.554 -0.046 0.000 2.770 71 T HA 0.100 4.448 4.350 -0.002 0.000 0.281 71 T C -0.329 174.317 174.700 -0.090 0.000 0.981 71 T CA -0.831 61.139 62.100 -0.218 0.000 0.955 71 T CB -0.189 68.456 68.868 -0.371 0.000 1.060 71 T HN 0.767 nan 8.240 nan 0.000 0.531 72 W N 0.290 121.612 121.300 0.036 0.000 6.860 72 W HA -0.110 4.548 4.660 -0.002 0.000 0.428 72 W C 0.413 176.960 176.519 0.046 0.000 1.769 72 W CA 0.919 58.283 57.345 0.033 0.000 1.101 72 W CB -1.445 28.021 29.460 0.011 0.000 2.946 72 W HN 1.026 nan 8.180 nan 0.000 1.441 73 D N -0.799 119.717 120.400 0.192 0.000 2.292 73 D HA 0.036 4.674 4.640 -0.002 0.000 0.322 73 D C 0.352 176.720 176.300 0.114 0.000 1.087 73 D CA 0.379 54.456 54.000 0.129 0.000 0.857 73 D CB 0.451 41.296 40.800 0.075 0.000 1.445 73 D HN -0.157 nan 8.370 nan 0.000 0.528 74 K N 0.764 121.261 120.400 0.161 0.000 2.422 74 K HA 0.417 4.736 4.320 -0.002 0.000 0.251 74 K C -0.626 176.135 176.600 0.268 0.000 0.933 74 K CA -0.712 55.657 56.287 0.137 0.000 0.798 74 K CB 1.718 34.252 32.500 0.056 0.000 1.238 74 K HN 0.231 nan 8.250 nan 0.000 0.428 75 N N -1.596 117.205 118.700 0.168 0.000 2.530 75 N HA 0.182 4.921 4.740 -0.002 0.000 0.283 75 N C 0.767 176.374 175.510 0.163 0.000 1.238 75 N CA -0.846 52.362 53.050 0.263 0.000 0.971 75 N CB 0.387 38.952 38.487 0.131 0.000 1.195 75 N HN 0.083 nan 8.380 nan 0.000 0.583 76 V N -0.500 119.590 119.914 0.292 0.000 2.828 76 V HA -0.164 3.955 4.120 -0.002 0.000 0.260 76 V C 1.430 177.433 176.094 -0.151 0.000 1.101 76 V CA 1.823 64.208 62.300 0.141 0.000 1.123 76 V CB -0.850 31.168 31.823 0.326 0.000 0.704 76 V HN 0.678 nan 8.190 nan 0.000 0.493 77 K N -1.259 119.005 120.400 -0.227 0.000 2.313 77 K HA 0.048 4.367 4.320 -0.002 0.000 0.197 77 K C 1.651 178.106 176.600 -0.241 0.000 1.061 77 K CA 0.637 56.722 56.287 -0.336 0.000 0.980 77 K CB -0.032 32.182 32.500 -0.476 0.000 0.888 77 K HN 0.384 nan 8.250 nan 0.000 0.502 78 D N 1.352 121.623 120.400 -0.216 0.000 2.265 78 D HA -0.150 4.488 4.640 -0.002 0.000 0.208 78 D C 1.477 177.593 176.300 -0.305 0.000 0.977 78 D CA 1.201 55.081 54.000 -0.200 0.000 0.871 78 D CB 0.159 40.875 40.800 -0.140 0.000 0.925 78 D HN 0.190 nan 8.370 nan 0.000 0.485 79 L N -0.669 120.243 121.223 -0.518 0.000 2.664 79 L HA 0.131 4.470 4.340 -0.002 0.000 0.233 79 L C 0.158 176.616 176.870 -0.687 0.000 1.113 79 L CA -0.213 54.142 54.840 -0.809 0.000 0.896 79 L CB -0.073 41.026 42.059 -1.601 0.000 1.163 79 L HN -0.148 nan 8.230 nan 0.000 0.497 80 N N -0.274 118.209 118.700 -0.362 0.000 2.726 80 N HA -0.233 4.506 4.740 -0.002 0.000 0.253 80 N C -0.808 174.716 175.510 0.024 0.000 1.059 80 N CA 0.339 53.353 53.050 -0.060 0.000 0.701 80 N CB -1.017 37.438 38.487 -0.052 0.000 0.899 80 N HN 0.130 nan 8.380 nan 0.000 0.548 81 Y N 0.288 120.571 120.300 -0.028 0.000 2.565 81 Y HA 0.552 5.102 4.550 -0.001 0.000 0.325 81 Y C 1.149 177.103 175.900 0.090 0.000 1.221 81 Y CA -1.102 56.965 58.100 -0.054 0.000 1.316 81 Y CB 0.754 39.070 38.460 -0.240 0.000 1.404 81 Y HN 0.172 nan 8.280 nan 0.000 0.527 82 E N 0.402 120.738 120.200 0.226 0.000 2.212 82 E HA 0.576 4.925 4.350 -0.002 0.000 0.270 82 E C -1.560 175.108 176.600 0.113 0.000 0.956 82 E CA -0.811 55.665 56.400 0.126 0.000 0.825 82 E CB 1.805 31.522 29.700 0.028 0.000 1.167 82 E HN 0.241 nan 8.360 nan 0.000 0.400 83 L N 2.085 123.332 121.223 0.041 0.000 2.322 83 L HA 0.342 4.681 4.340 -0.002 0.000 0.281 83 L C -1.234 175.551 176.870 -0.141 0.000 1.014 83 L CA -0.735 54.066 54.840 -0.065 0.000 0.815 83 L CB 1.335 43.282 42.059 -0.187 0.000 1.247 83 L HN 0.352 nan 8.230 nan 0.000 0.421 84 L N 5.517 126.652 121.223 -0.145 0.000 2.295 84 L HA 0.542 4.881 4.340 -0.002 0.000 0.281 84 L C -0.917 175.835 176.870 -0.196 0.000 1.018 84 L CA -0.191 54.559 54.840 -0.151 0.000 0.841 84 L CB 0.598 42.580 42.059 -0.128 0.000 1.218 84 L HN 0.285 nan 8.230 nan 0.000 0.424 85 I N 6.716 127.191 120.570 -0.158 0.000 2.304 85 I HA 0.349 4.517 4.170 -0.002 0.000 0.291 85 I C -0.237 175.949 176.117 0.115 0.000 1.018 85 I CA -0.456 60.797 61.300 -0.078 0.000 1.260 85 I CB 1.264 39.172 38.000 -0.154 0.000 1.390 85 I HN 0.229 nan 8.210 nan 0.000 0.475 86 V N 5.115 125.054 119.914 0.041 0.000 2.444 86 V HA 0.291 4.410 4.120 -0.002 0.000 0.294 86 V C 0.435 176.584 176.094 0.091 0.000 1.022 86 V CA -0.704 61.620 62.300 0.041 0.000 0.850 86 V CB 1.893 33.672 31.823 -0.074 0.000 0.992 86 V HN 0.810 nan 8.190 nan 0.000 0.426 87 S N 3.903 119.553 115.700 -0.083 0.000 2.481 87 S HA 0.363 4.832 4.470 -0.002 0.000 0.276 87 S C -0.259 174.278 174.600 -0.105 0.000 1.247 87 S CA -0.151 57.958 58.200 -0.151 0.000 1.053 87 S CB 0.426 63.235 63.200 -0.652 0.000 0.925 87 S HN 0.774 nan 8.310 nan 0.000 0.491 88 Q N 4.733 124.563 119.800 0.050 0.000 3.255 88 Q HA 0.291 4.630 4.340 -0.002 0.000 0.231 88 Q C 0.077 176.099 176.000 0.036 0.000 0.935 88 Q CA -0.509 55.310 55.803 0.027 0.000 0.714 88 Q CB -0.012 28.787 28.738 0.102 0.000 1.345 88 Q HN 0.821 nan 8.270 nan 0.000 0.463 89 F N 0.253 120.170 119.950 -0.055 0.000 2.451 89 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 89 F C 1.558 177.371 175.800 0.021 0.000 1.101 89 F CA 1.202 59.224 58.000 0.035 0.000 1.436 89 F CB -0.424 38.542 39.000 -0.055 0.000 1.074 89 F HN 0.387 nan 8.300 nan 0.000 0.553 90 T N -1.059 112.895 114.554 -1.000 0.000 3.025 90 T HA -0.107 4.242 4.350 -0.002 0.000 0.270 90 T C 1.639 176.217 174.700 -0.204 0.000 1.126 90 T CA 1.210 62.815 62.100 -0.825 0.000 1.105 90 T CB -0.932 67.509 68.868 -0.712 0.000 0.884 90 T HN 0.544 nan 8.240 nan 0.000 0.522 91 L N -1.107 120.024 121.223 -0.154 0.000 2.465 91 L HA 0.224 4.562 4.340 -0.002 0.000 0.224 91 L C 1.217 177.880 176.870 -0.346 0.000 1.145 91 L CA 0.708 55.429 54.840 -0.199 0.000 0.834 91 L CB -0.330 41.601 42.059 -0.212 0.000 0.944 91 L HN 0.244 nan 8.230 nan 0.000 0.451 92 F N -0.479 119.563 119.950 0.153 0.000 2.639 92 F HA 0.277 4.802 4.527 -0.002 0.000 0.302 92 F C 1.593 177.560 175.800 0.278 0.000 1.097 92 F CA -0.668 57.455 58.000 0.205 0.000 1.294 92 F CB 0.001 39.126 39.000 0.208 0.000 1.027 92 F HN -0.129 nan 8.300 nan 0.000 0.550 93 G N 1.668 110.746 108.800 0.463 0.000 2.367 93 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.280 93 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.280 93 G C -0.118 174.802 174.900 0.032 0.000 1.175 93 G CA -0.324 44.899 45.100 0.206 0.000 1.001 93 G HN 0.148 nan 8.290 nan 0.000 0.437 94 N N 1.398 120.107 118.700 0.015 0.000 2.514 94 N HA 0.189 4.928 4.740 -0.002 0.000 0.277 94 N C 0.485 175.957 175.510 -0.062 0.000 1.126 94 N CA 0.052 53.109 53.050 0.013 0.000 0.978 94 N CB 1.206 39.740 38.487 0.078 0.000 1.106 94 N HN 0.379 nan 8.380 nan 0.000 0.461 95 T N -0.078 114.445 114.554 -0.051 0.000 3.533 95 T HA 0.290 4.638 4.350 -0.002 0.000 0.275 95 T C 0.743 175.416 174.700 -0.045 0.000 1.000 95 T CA -0.580 61.480 62.100 -0.066 0.000 1.015 95 T CB -0.024 68.802 68.868 -0.071 0.000 1.153 95 T HN 0.474 nan 8.240 nan 0.000 0.504 96 K N 1.188 121.570 120.400 -0.030 0.000 2.243 96 K HA 0.106 4.425 4.320 -0.002 0.000 0.201 96 K C 1.188 177.773 176.600 -0.025 0.000 1.051 96 K CA 0.464 56.738 56.287 -0.022 0.000 0.970 96 K CB 0.197 32.692 32.500 -0.008 0.000 0.755 96 K HN 0.237 nan 8.250 nan 0.000 0.465 97 K N 0.835 121.216 120.400 -0.032 0.000 2.535 97 K HA 0.074 4.393 4.320 -0.002 0.000 0.242 97 K C 0.224 176.803 176.600 -0.036 0.000 1.210 97 K CA 0.106 56.374 56.287 -0.032 0.000 1.178 97 K CB -0.014 32.466 32.500 -0.034 0.000 1.778 97 K HN 0.290 nan 8.250 nan 0.000 0.372 98 G N 2.076 110.856 108.800 -0.032 0.000 2.652 98 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.278 98 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.278 98 G C 0.401 175.279 174.900 -0.037 0.000 1.263 98 G CA 0.234 45.315 45.100 -0.031 0.000 0.966 98 G HN 0.540 nan 8.290 nan 0.000 0.544 99 N N 0.279 118.956 118.700 -0.038 0.000 2.272 99 N HA 0.084 4.822 4.740 -0.002 0.000 0.228 99 N C 0.635 176.119 175.510 -0.043 0.000 1.206 99 N CA 0.374 53.402 53.050 -0.036 0.000 0.855 99 N CB 0.829 39.302 38.487 -0.024 0.000 1.248 99 N HN 0.570 nan 8.380 nan 0.000 0.476 100 K N 3.017 123.387 120.400 -0.049 0.000 2.297 100 K HA 0.254 4.572 4.320 -0.002 0.000 0.286 100 K C -2.523 173.994 176.600 -0.138 0.000 1.053 100 K CA -1.341 54.909 56.287 -0.062 0.000 0.940 100 K CB 0.811 33.285 32.500 -0.042 0.000 1.019 100 K HN -0.128 nan 8.250 nan 0.000 0.475 101 P HA 0.103 nan 4.420 nan 0.000 0.281 101 P C -1.429 175.397 177.300 -0.789 0.000 1.252 101 P CA -0.454 62.350 63.100 -0.494 0.000 0.778 101 P CB 0.955 32.321 31.700 -0.557 0.000 0.895 102 D N 1.905 121.977 120.400 -0.547 0.000 2.412 102 D HA 0.192 4.831 4.640 -0.002 0.000 0.224 102 D C -0.544 175.624 176.300 -0.220 0.000 1.093 102 D CA -0.489 53.312 54.000 -0.332 0.000 0.850 102 D CB 0.007 40.751 40.800 -0.094 0.000 1.046 102 D HN 0.135 nan 8.370 nan 0.000 0.507 103 F N 1.640 121.737 119.950 0.244 0.000 2.727 103 F HA 0.133 4.659 4.527 -0.002 0.000 0.302 103 F C 2.024 177.973 175.800 0.248 0.000 1.097 103 F CA -0.204 57.971 58.000 0.293 0.000 1.330 103 F CB -0.823 38.450 39.000 0.455 0.000 1.084 103 F HN 0.610 nan 8.300 nan 0.000 0.578 104 H N 0.003 119.213 119.070 0.233 0.000 2.466 104 H HA -0.193 4.362 4.556 -0.002 0.000 0.297 104 H C 1.479 176.861 175.328 0.088 0.000 1.113 104 H CA 1.756 57.886 56.048 0.136 0.000 1.273 104 H CB -0.600 29.208 29.762 0.077 0.000 1.371 104 H HN 0.382 nan 8.280 nan 0.000 0.528 105 L N 0.579 121.509 121.223 -0.489 0.000 2.650 105 L HA 0.206 4.545 4.340 -0.002 0.000 0.235 105 L C 1.215 177.856 176.870 -0.381 0.000 1.149 105 L CA -0.095 54.462 54.840 -0.472 0.000 0.887 105 L CB -0.322 41.666 42.059 -0.118 0.000 1.021 105 L HN 0.481 nan 8.230 nan 0.000 0.441 106 A N 0.141 122.874 122.820 -0.144 0.000 2.286 106 A HA 0.271 4.589 4.320 -0.002 0.000 0.286 106 A C 0.174 177.610 177.584 -0.247 0.000 1.097 106 A CA -0.431 51.511 52.037 -0.158 0.000 0.821 106 A CB 0.440 19.572 19.000 0.220 0.000 1.076 106 A HN 0.117 nan 8.150 nan 0.000 0.490 107 K N 1.364 121.615 120.400 -0.248 0.000 2.339 107 K HA 0.062 4.381 4.320 -0.002 0.000 0.286 107 K C 0.513 177.067 176.600 -0.077 0.000 1.050 107 K CA -0.181 55.994 56.287 -0.187 0.000 0.956 107 K CB 0.407 32.796 32.500 -0.186 0.000 0.990 107 K HN 0.847 nan 8.250 nan 0.000 0.475 108 E N 6.660 126.816 120.200 -0.073 0.000 2.481 108 E HA -0.061 4.288 4.350 -0.002 0.000 0.263 108 E C -1.699 174.905 176.600 0.007 0.000 0.992 108 E CA -1.170 55.204 56.400 -0.043 0.000 0.938 108 E CB 0.684 30.363 29.700 -0.036 0.000 0.933 108 E HN 0.421 nan 8.360 nan 0.000 0.453 109 P HA -0.279 nan 4.420 nan 0.000 0.222 109 P C 0.768 178.127 177.300 0.098 0.000 1.159 109 P CA 1.780 64.956 63.100 0.126 0.000 0.920 109 P CB -0.048 31.691 31.700 0.066 0.000 0.793 110 N N -0.157 118.559 118.700 0.027 0.000 2.039 110 N HA -0.155 4.584 4.740 -0.002 0.000 0.193 110 N C 1.787 177.288 175.510 -0.015 0.000 1.044 110 N CA 1.297 54.340 53.050 -0.011 0.000 0.847 110 N CB -0.818 37.666 38.487 -0.006 0.000 1.030 110 N HN 0.368 nan 8.380 nan 0.000 0.422 111 E N 0.846 121.052 120.200 0.010 0.000 2.204 111 E HA -0.064 4.285 4.350 -0.002 0.000 0.195 111 E C 1.937 178.589 176.600 0.087 0.000 0.990 111 E CA 0.751 57.172 56.400 0.035 0.000 0.821 111 E CB -0.015 29.691 29.700 0.011 0.000 0.750 111 E HN 0.355 nan 8.360 nan 0.000 0.477 112 A N 1.410 124.284 122.820 0.091 0.000 1.841 112 A HA -0.176 4.142 4.320 -0.002 0.000 0.214 112 A C 2.107 179.762 177.584 0.119 0.000 1.195 112 A CA 0.988 53.153 52.037 0.213 0.000 0.611 112 A CB -0.780 18.422 19.000 0.337 0.000 0.835 112 A HN 0.243 nan 8.150 nan 0.000 0.443 113 L N -0.399 120.612 121.223 -0.352 0.000 2.040 113 L HA -0.251 4.087 4.340 -0.002 0.000 0.228 113 L C 2.211 178.926 176.870 -0.258 0.000 1.092 113 L CA 2.711 56.977 54.840 -0.957 0.000 0.805 113 L CB -0.839 40.773 42.059 -0.745 0.000 0.905 113 L HN 0.420 nan 8.230 nan 0.000 0.443 114 I N -1.691 118.836 120.570 -0.072 0.000 2.546 114 I HA -0.207 3.962 4.170 -0.002 0.000 0.255 114 I C 2.163 178.358 176.117 0.130 0.000 1.163 114 I CA 0.987 62.299 61.300 0.021 0.000 1.457 114 I CB -0.415 37.590 38.000 0.008 0.000 1.092 114 I HN 0.335 nan 8.210 nan 0.000 0.434 115 F N -0.212 119.790 119.950 0.087 0.000 2.134 115 F HA -0.272 4.254 4.527 -0.002 0.000 0.299 115 F C 2.408 178.365 175.800 0.262 0.000 1.097 115 F CA 1.916 60.027 58.000 0.185 0.000 1.264 115 F CB -0.600 38.515 39.000 0.192 0.000 1.001 115 F HN 0.241 nan 8.300 nan 0.000 0.479 116 Y N 1.284 121.769 120.300 0.308 0.000 2.145 116 Y HA -0.291 4.258 4.550 -0.002 0.000 0.286 116 Y C 2.347 178.339 175.900 0.155 0.000 1.145 116 Y CA 2.134 60.398 58.100 0.272 0.000 1.148 116 Y CB -0.878 37.816 38.460 0.390 0.000 0.981 116 Y HN 0.005 nan 8.280 nan 0.000 0.507 117 N N 0.838 119.593 118.700 0.092 0.000 2.018 117 N HA -0.220 4.519 4.740 -0.002 0.000 0.196 117 N C 1.820 177.296 175.510 -0.057 0.000 1.043 117 N CA 1.846 54.877 53.050 -0.031 0.000 0.856 117 N CB -0.514 37.978 38.487 0.010 0.000 1.042 117 N HN 0.407 nan 8.380 nan 0.000 0.423 118 K N 0.693 121.074 120.400 -0.033 0.000 2.052 118 K HA -0.147 4.171 4.320 -0.002 0.000 0.215 118 K C 2.176 178.851 176.600 0.125 0.000 1.053 118 K CA 1.283 57.552 56.287 -0.030 0.000 0.934 118 K CB -0.401 32.009 32.500 -0.149 0.000 0.717 118 K HN 0.186 nan 8.250 nan 0.000 0.450 119 I N 1.221 121.849 120.570 0.096 0.000 2.264 119 I HA -0.309 3.859 4.170 -0.002 0.000 0.248 119 I C 2.120 178.299 176.117 0.102 0.000 1.111 119 I CA 0.793 62.124 61.300 0.051 0.000 1.382 119 I CB -0.314 37.671 38.000 -0.024 0.000 1.060 119 I HN 0.162 nan 8.210 nan 0.000 0.418 120 I N 0.698 121.267 120.570 -0.002 0.000 2.163 120 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 120 I C 2.209 178.386 176.117 0.101 0.000 1.085 120 I CA 1.750 63.061 61.300 0.019 0.000 1.347 120 I CB -1.518 36.387 38.000 -0.158 0.000 1.044 120 I HN 0.281 nan 8.210 nan 0.000 0.408 121 D N 0.730 121.167 120.400 0.062 0.000 2.092 121 D HA -0.231 4.407 4.640 -0.002 0.000 0.193 121 D C 2.113 178.480 176.300 0.111 0.000 0.994 121 D CA 1.417 55.457 54.000 0.067 0.000 0.828 121 D CB -0.318 40.502 40.800 0.033 0.000 0.963 121 D HN 0.287 nan 8.370 nan 0.000 0.450 122 E N -0.177 120.111 120.200 0.147 0.000 2.153 122 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 122 E C 1.882 178.522 176.600 0.067 0.000 0.988 122 E CA 0.554 57.033 56.400 0.132 0.000 0.811 122 E CB -0.406 29.429 29.700 0.224 0.000 0.746 122 E HN 0.158 nan 8.360 nan 0.000 0.466 123 F N 0.889 120.859 119.950 0.032 0.000 2.069 123 F HA -0.124 4.402 4.527 -0.003 0.000 0.298 123 F C 2.227 178.072 175.800 0.075 0.000 1.113 123 F CA 1.633 59.657 58.000 0.041 0.000 1.214 123 F CB -0.350 38.659 39.000 0.014 0.000 0.978 123 F HN -0.009 nan 8.300 nan 0.000 0.474 124 K N -0.055 120.494 120.400 0.248 0.000 2.097 124 K HA -0.216 4.102 4.320 -0.002 0.000 0.206 124 K C 2.216 178.881 176.600 0.109 0.000 1.049 124 K CA 1.461 57.822 56.287 0.124 0.000 0.933 124 K CB -0.172 32.362 32.500 0.057 0.000 0.717 124 K HN 0.099 nan 8.250 nan 0.000 0.442 125 K N 1.077 121.542 120.400 0.108 0.000 2.031 125 K HA -0.157 4.161 4.320 -0.002 0.000 0.205 125 K C 1.800 178.462 176.600 0.104 0.000 1.049 125 K CA 1.410 57.749 56.287 0.085 0.000 0.939 125 K CB 0.068 32.609 32.500 0.069 0.000 0.717 125 K HN 0.128 nan 8.250 nan 0.000 0.438 126 Q N -1.113 118.756 119.800 0.115 0.000 2.500 126 Q HA -0.136 4.203 4.340 -0.002 0.000 0.213 126 Q C 0.538 176.650 176.000 0.186 0.000 0.974 126 Q CA 0.906 56.770 55.803 0.101 0.000 0.918 126 Q CB 0.144 28.904 28.738 0.036 0.000 0.980 126 Q HN 0.342 nan 8.270 nan 0.000 0.505 127 Y N -1.050 119.285 120.300 0.058 0.000 2.457 127 Y HA 0.321 4.870 4.550 -0.003 0.000 0.092 127 Y C -1.015 174.909 175.900 0.039 0.000 0.946 127 Y CA -0.465 57.669 58.100 0.056 0.000 1.804 127 Y CB 0.631 39.148 38.460 0.095 0.000 1.119 127 Y HN -0.108 nan 8.280 nan 0.000 0.206 128 N N 1.340 119.967 118.700 -0.122 0.000 2.503 128 N HA 0.120 4.859 4.740 -0.002 0.000 0.287 128 N C -0.336 175.037 175.510 -0.229 0.000 1.096 128 N CA 0.034 52.926 53.050 -0.264 0.000 0.936 128 N CB 1.443 39.633 38.487 -0.496 0.000 1.570 128 N HN 0.442 nan 8.380 nan 0.000 0.504 129 D N 1.632 121.967 120.400 -0.108 0.000 2.248 129 D HA -0.209 4.430 4.640 -0.002 0.000 0.191 129 D C 0.246 176.483 176.300 -0.105 0.000 1.013 129 D CA 1.746 55.699 54.000 -0.078 0.000 0.883 129 D CB 0.331 41.101 40.800 -0.049 0.000 0.915 129 D HN 0.613 nan 8.370 nan 0.000 0.448 130 D N -1.194 119.122 120.400 -0.139 0.000 2.339 130 D HA 0.011 4.650 4.640 -0.002 0.000 0.217 130 D C 1.358 177.566 176.300 -0.153 0.000 1.050 130 D CA 0.185 54.113 54.000 -0.120 0.000 0.856 130 D CB 0.281 41.023 40.800 -0.097 0.000 0.922 130 D HN 0.197 nan 8.370 nan 0.000 0.518 131 K N 0.201 120.451 120.400 -0.250 0.000 2.358 131 K HA 0.181 4.499 4.320 -0.002 0.000 0.200 131 K C 0.301 176.799 176.600 -0.170 0.000 1.030 131 K CA -0.178 55.949 56.287 -0.266 0.000 1.097 131 K CB 1.632 33.777 32.500 -0.592 0.000 0.862 131 K HN 0.078 nan 8.250 nan 0.000 0.534 132 I N 2.357 122.838 120.570 -0.149 0.000 2.307 132 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 132 I C -0.003 176.054 176.117 -0.101 0.000 1.021 132 I CA -0.820 60.402 61.300 -0.130 0.000 1.224 132 I CB 0.847 38.783 38.000 -0.107 0.000 1.376 132 I HN -0.307 nan 8.210 nan 0.000 0.470 133 K N 6.620 126.961 120.400 -0.098 0.000 2.123 133 K HA 0.738 5.057 4.320 -0.002 0.000 0.259 133 K C -0.278 176.296 176.600 -0.045 0.000 0.960 133 K CA -0.455 55.796 56.287 -0.059 0.000 0.872 133 K CB 1.919 34.388 32.500 -0.052 0.000 1.079 133 K HN 0.605 nan 8.250 nan 0.000 0.440 134 I N -2.312 118.263 120.570 0.008 0.000 3.239 134 I HA 0.806 4.975 4.170 -0.002 0.000 0.314 134 I C 0.342 176.514 176.117 0.092 0.000 1.126 134 I CA -1.159 60.192 61.300 0.084 0.000 0.973 134 I CB 2.103 40.192 38.000 0.148 0.000 1.252 134 I HN 0.475 nan 8.210 nan 0.000 0.463 135 G N 0.796 109.683 108.800 0.145 0.000 2.671 135 G HA2 0.462 4.420 3.960 -0.002 0.000 0.275 135 G HA3 0.462 4.420 3.960 -0.002 0.000 0.275 135 G C -1.277 173.687 174.900 0.107 0.000 1.368 135 G CA -0.844 44.303 45.100 0.078 0.000 1.044 135 G HN 0.701 nan 8.290 nan 0.000 0.543 136 K N 0.157 120.596 120.400 0.064 0.000 2.316 136 K HA 0.298 4.616 4.320 -0.002 0.000 0.267 136 K C -1.051 175.592 176.600 0.071 0.000 1.025 136 K CA -0.610 55.732 56.287 0.092 0.000 0.896 136 K CB 0.823 33.365 32.500 0.071 0.000 1.124 136 K HN 0.309 nan 8.250 nan 0.000 0.451 137 F N 2.801 122.723 119.950 -0.047 0.000 2.578 137 F HA 0.120 4.646 4.527 -0.002 0.000 0.381 137 F C 1.310 177.078 175.800 -0.053 0.000 1.069 137 F CA 1.882 59.810 58.000 -0.119 0.000 1.231 137 F CB 0.563 39.490 39.000 -0.121 0.000 1.086 137 F HN 0.918 nan 8.300 nan 0.000 0.564 138 G N 3.697 112.358 108.800 -0.232 0.000 2.157 138 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.248 138 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.248 138 G C -0.441 174.456 174.900 -0.006 0.000 0.979 138 G CA 0.042 45.094 45.100 -0.079 0.000 0.650 138 G HN 0.732 nan 8.290 nan 0.000 0.529 139 N N -0.703 117.996 118.700 -0.002 0.000 2.265 139 N HA 0.415 5.154 4.740 -0.002 0.000 0.300 139 N C -0.782 174.759 175.510 0.052 0.000 1.148 139 N CA -0.825 52.255 53.050 0.050 0.000 0.772 139 N CB 1.596 40.125 38.487 0.069 0.000 1.434 139 N HN 0.152 nan 8.380 nan 0.000 0.481 140 Y N 1.461 121.761 120.300 -0.000 0.000 2.745 140 Y HA 0.067 4.616 4.550 -0.002 0.000 0.335 140 Y C -0.292 175.612 175.900 0.006 0.000 1.212 140 Y CA 0.447 58.548 58.100 0.001 0.000 1.535 140 Y CB 0.244 38.708 38.460 0.006 0.000 1.220 140 Y HN 0.406 nan 8.280 nan 0.000 0.531 141 M N 5.834 125.066 119.600 -0.613 0.000 2.472 141 M HA 0.257 4.736 4.480 -0.002 0.000 0.331 141 M C -0.772 175.156 176.300 -0.620 0.000 1.170 141 M CA -0.520 54.529 55.300 -0.418 0.000 1.009 141 M CB 1.649 34.119 32.600 -0.216 0.000 1.672 141 M HN 0.750 nan 8.290 nan 0.000 0.453 142 N N 2.417 120.979 118.700 -0.230 0.000 2.392 142 N HA 0.645 5.383 4.740 -0.002 0.000 0.283 142 N C -1.778 173.707 175.510 -0.043 0.000 1.003 142 N CA -0.499 52.495 53.050 -0.094 0.000 0.892 142 N CB 1.039 39.572 38.487 0.076 0.000 1.193 142 N HN 0.591 nan 8.380 nan 0.000 0.487 143 I N 2.270 122.825 120.570 -0.024 0.000 2.493 143 I HA 0.235 4.403 4.170 -0.002 0.000 0.279 143 I C -0.872 175.261 176.117 0.026 0.000 1.045 143 I CA -0.910 60.395 61.300 0.007 0.000 1.106 143 I CB 1.401 39.420 38.000 0.031 0.000 1.216 143 I HN 0.386 nan 8.210 nan 0.000 0.459 144 D N 6.337 126.749 120.400 0.021 0.000 2.383 144 D HA 0.263 4.901 4.640 -0.002 0.000 0.252 144 D C -0.237 176.078 176.300 0.025 0.000 1.166 144 D CA 0.122 54.136 54.000 0.024 0.000 0.879 144 D CB 2.626 43.437 40.800 0.018 0.000 1.164 144 D HN 0.090 nan 8.370 nan 0.000 0.462 145 V N 2.275 122.210 119.914 0.035 0.000 2.588 145 V HA 0.214 4.333 4.120 -0.002 0.000 0.304 145 V C 0.217 176.328 176.094 0.028 0.000 1.042 145 V CA -0.695 61.628 62.300 0.037 0.000 0.877 145 V CB 2.238 34.108 31.823 0.078 0.000 0.996 145 V HN 0.489 nan 8.190 nan 0.000 0.425 146 T N 4.131 118.695 114.554 0.017 0.000 3.145 146 T HA 0.243 4.592 4.350 -0.002 0.000 0.348 146 T C 0.284 174.993 174.700 0.016 0.000 1.299 146 T CA -0.338 61.770 62.100 0.014 0.000 1.037 146 T CB -0.627 68.244 68.868 0.006 0.000 1.122 146 T HN 0.579 nan 8.240 nan 0.000 0.600 147 N N 3.499 122.212 118.700 0.022 0.000 2.365 147 N HA -0.046 4.693 4.740 -0.002 0.000 0.265 147 N C -0.442 175.073 175.510 0.009 0.000 1.288 147 N CA 0.370 53.432 53.050 0.020 0.000 0.869 147 N CB 0.592 39.094 38.487 0.026 0.000 1.071 147 N HN 0.521 nan 8.380 nan 0.000 0.480 148 D N 2.036 122.435 120.400 -0.001 0.000 2.467 148 D HA 0.380 5.018 4.640 -0.002 0.000 0.220 148 D C 0.928 177.209 176.300 -0.031 0.000 1.103 148 D CA -0.092 53.903 54.000 -0.008 0.000 0.886 148 D CB 0.087 40.890 40.800 0.005 0.000 1.025 148 D HN 0.754 nan 8.370 nan 0.000 0.514 149 G N 4.459 113.249 108.800 -0.017 0.000 3.038 149 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.197 149 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.197 149 G C -1.845 173.057 174.900 0.003 0.000 1.925 149 G CA -0.156 44.933 45.100 -0.018 0.000 1.405 149 G HN 0.603 nan 8.290 nan 0.000 0.524 150 P HA 0.768 nan 4.420 nan 0.000 0.281 150 P C -1.142 176.174 177.300 0.026 0.000 1.264 150 P CA -0.557 62.549 63.100 0.010 0.000 0.824 150 P CB 2.174 33.884 31.700 0.017 0.000 1.092 151 V N 0.963 120.888 119.914 0.019 0.000 2.444 151 V HA 0.404 4.523 4.120 -0.002 0.000 0.294 151 V C -0.323 175.796 176.094 0.042 0.000 1.022 151 V CA -0.226 62.109 62.300 0.058 0.000 0.850 151 V CB 1.721 33.575 31.823 0.051 0.000 0.992 151 V HN 0.755 nan 8.190 nan 0.000 0.426 152 T N 6.064 120.648 114.554 0.050 0.000 2.848 152 T HA 0.691 5.040 4.350 -0.002 0.000 0.285 152 T C -0.749 173.979 174.700 0.047 0.000 0.995 152 T CA -0.471 61.661 62.100 0.054 0.000 0.970 152 T CB 1.710 70.608 68.868 0.049 0.000 0.976 152 T HN 0.256 nan 8.240 nan 0.000 0.441 153 I N 2.675 123.286 120.570 0.069 0.000 2.689 153 I HA 0.485 4.654 4.170 -0.002 0.000 0.299 153 I C -1.163 175.039 176.117 0.142 0.000 1.059 153 I CA -1.224 60.115 61.300 0.064 0.000 1.055 153 I CB 2.184 40.196 38.000 0.020 0.000 1.243 153 I HN 0.752 nan 8.210 nan 0.000 0.425 154 Y N 5.877 126.175 120.300 -0.002 0.000 2.406 154 Y HA 0.705 5.253 4.550 -0.002 0.000 0.340 154 Y C -1.254 174.657 175.900 0.018 0.000 0.975 154 Y CA -0.666 57.437 58.100 0.005 0.000 1.056 154 Y CB 1.625 40.072 38.460 -0.021 0.000 1.210 154 Y HN 0.430 nan 8.280 nan 0.000 0.448 155 I N 5.527 125.722 120.570 -0.624 0.000 2.582 155 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 155 I C -1.500 174.244 176.117 -0.621 0.000 1.066 155 I CA -0.764 60.292 61.300 -0.407 0.000 1.053 155 I CB 2.080 40.038 38.000 -0.070 0.000 1.241 155 I HN 0.553 nan 8.210 nan 0.000 0.421 156 D N 3.371 123.556 120.400 -0.359 0.000 2.542 156 D HA 0.173 4.812 4.640 -0.002 0.000 0.252 156 D C 0.921 177.153 176.300 -0.113 0.000 1.222 156 D CA -0.314 53.547 54.000 -0.231 0.000 0.895 156 D CB 1.865 42.599 40.800 -0.110 0.000 1.207 156 D HN 0.676 nan 8.370 nan 0.000 0.558 157 T N 1.123 115.639 114.554 -0.063 0.000 2.929 157 T HA -0.177 4.172 4.350 -0.002 0.000 0.271 157 T C 1.401 176.116 174.700 0.025 0.000 1.085 157 T CA 1.082 63.134 62.100 -0.080 0.000 1.125 157 T CB -0.240 68.648 68.868 0.033 0.000 0.874 157 T HN 0.365 nan 8.240 nan 0.000 0.494 158 H N 1.712 120.723 119.070 -0.098 0.000 2.457 158 H HA 0.071 4.626 4.556 -0.002 0.000 0.294 158 H C 1.872 177.145 175.328 -0.092 0.000 1.064 158 H CA 1.076 57.068 56.048 -0.093 0.000 1.330 158 H CB -0.514 29.193 29.762 -0.091 0.000 1.395 158 H HN 0.450 nan 8.280 nan 0.000 0.541 159 D N 0.124 120.540 120.400 0.027 0.000 2.144 159 D HA -0.078 4.561 4.640 -0.002 0.000 0.200 159 D C 1.197 177.450 176.300 -0.078 0.000 0.978 159 D CA 0.717 54.703 54.000 -0.023 0.000 0.833 159 D CB 0.115 40.903 40.800 -0.021 0.000 0.961 159 D HN 0.263 nan 8.370 nan 0.000 0.470 160 I N 0.682 121.156 120.570 -0.160 0.000 3.640 160 I HA 0.265 4.433 4.170 -0.002 0.000 0.288 160 I C 0.708 176.727 176.117 -0.162 0.000 1.248 160 I CA -0.581 60.593 61.300 -0.210 0.000 0.911 160 I CB 0.022 37.754 38.000 -0.447 0.000 1.533 160 I HN 0.025 nan 8.210 nan 0.000 0.686 161 N N 0.000 118.614 118.700 -0.143 0.000 1.763 161 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 161 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 161 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667