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 3ko9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.688 32.600 0.146 0.000 1.302 2 R N 1.634 122.139 120.500 0.010 0.000 2.494 2 R HA 0.918 5.259 4.340 0.002 0.000 0.305 2 R C -1.113 175.078 176.300 -0.182 0.000 0.959 2 R CA -0.975 54.991 56.100 -0.224 0.000 0.864 2 R CB 2.653 32.734 30.300 -0.365 0.000 1.159 2 R HN 0.870 nan 8.270 nan 0.000 0.446 3 V N 4.204 123.962 119.914 -0.260 0.000 2.487 3 V HA 0.314 4.435 4.120 0.002 0.000 0.298 3 V C -0.727 175.258 176.094 -0.182 0.000 1.028 3 V CA -0.745 61.481 62.300 -0.124 0.000 0.860 3 V CB 2.093 33.906 31.823 -0.017 0.000 0.991 3 V HN 0.514 nan 8.190 nan 0.000 0.427 4 V N 8.727 128.649 119.914 0.013 0.000 2.339 4 V HA 0.376 4.497 4.120 0.002 0.000 0.261 4 V C 0.365 176.574 176.094 0.192 0.000 1.058 4 V CA -0.119 62.244 62.300 0.105 0.000 0.897 4 V CB 0.694 32.577 31.823 0.099 0.000 1.052 4 V HN 0.658 nan 8.190 nan 0.000 0.480 5 I N 5.163 125.796 120.570 0.105 0.000 2.474 5 I HA 0.345 4.516 4.170 0.002 0.000 0.287 5 I C 0.266 176.448 176.117 0.109 0.000 1.048 5 I CA -0.012 61.348 61.300 0.101 0.000 1.383 5 I CB 0.775 38.801 38.000 0.043 0.000 1.412 5 I HN 0.551 nan 8.210 nan 0.000 0.531 6 Q N 5.025 124.898 119.800 0.122 0.000 2.372 6 Q HA 0.461 4.802 4.340 0.002 0.000 0.273 6 Q C -0.789 175.231 176.000 0.033 0.000 1.078 6 Q CA -0.971 54.886 55.803 0.089 0.000 0.806 6 Q CB 3.146 31.980 28.738 0.159 0.000 1.332 6 Q HN 0.489 nan 8.270 nan 0.000 0.435 7 R N 1.375 121.855 120.500 -0.034 0.000 2.390 7 R HA 0.492 4.833 4.340 0.002 0.000 0.291 7 R C -0.705 175.596 176.300 0.001 0.000 1.070 7 R CA -0.245 55.792 56.100 -0.103 0.000 1.014 7 R CB 0.691 30.806 30.300 -0.308 0.000 1.007 7 R HN 0.496 nan 8.270 nan 0.000 0.466 8 V N 0.708 120.670 119.914 0.081 0.000 3.007 8 V HA 0.434 4.555 4.120 0.002 0.000 0.311 8 V C -0.024 176.120 176.094 0.083 0.000 1.120 8 V CA -0.890 61.453 62.300 0.072 0.000 0.980 8 V CB 2.327 34.183 31.823 0.055 0.000 1.033 8 V HN 0.831 nan 8.190 nan 0.000 0.429 9 K N 1.722 122.142 120.400 0.034 0.000 2.393 9 K HA 0.566 4.887 4.320 0.002 0.000 0.193 9 K C 0.606 177.183 176.600 -0.038 0.000 1.026 9 K CA 0.773 57.058 56.287 -0.005 0.000 1.064 9 K CB 0.802 33.303 32.500 0.001 0.000 0.833 9 K HN 1.206 nan 8.250 nan 0.000 0.521 10 G N 0.070 108.860 108.800 -0.018 0.000 2.340 10 G HA2 0.517 4.478 3.960 0.002 0.000 0.298 10 G HA3 0.517 4.478 3.960 0.002 0.000 0.298 10 G C -2.013 172.880 174.900 -0.011 0.000 1.498 10 G CA -0.403 44.682 45.100 -0.025 0.000 0.847 10 G HN 0.083 nan 8.290 nan 0.000 0.594 11 A N -0.009 122.799 122.820 -0.019 0.000 2.555 11 A HA 0.779 5.100 4.320 0.002 0.000 0.297 11 A C -1.305 176.264 177.584 -0.025 0.000 1.060 11 A CA -0.497 51.529 52.037 -0.018 0.000 0.710 11 A CB 1.080 20.064 19.000 -0.026 0.000 1.282 11 A HN 1.179 nan 8.150 nan 0.000 0.399 12 I N 2.631 123.189 120.570 -0.020 0.000 2.468 12 I HA 0.363 4.534 4.170 0.002 0.000 0.284 12 I C -0.669 175.434 176.117 -0.023 0.000 1.038 12 I CA -0.379 60.909 61.300 -0.020 0.000 1.083 12 I CB 1.728 39.721 38.000 -0.012 0.000 1.223 12 I HN 0.662 nan 8.210 nan 0.000 0.443 13 L N 5.812 127.018 121.223 -0.029 0.000 2.312 13 L HA 0.585 4.926 4.340 0.002 0.000 0.281 13 L C -0.263 176.594 176.870 -0.022 0.000 1.070 13 L CA 0.321 55.139 54.840 -0.036 0.000 0.805 13 L CB 1.295 43.327 42.059 -0.046 0.000 1.174 13 L HN 0.605 nan 8.230 nan 0.000 0.434 14 S N 2.762 118.447 115.700 -0.024 0.000 2.632 14 S HA 0.816 5.287 4.470 0.002 0.000 0.289 14 S C -1.021 173.583 174.600 0.007 0.000 1.115 14 S CA -0.541 57.659 58.200 0.000 0.000 0.889 14 S CB 2.230 65.439 63.200 0.016 0.000 1.116 14 S HN 0.572 nan 8.310 nan 0.000 0.486 15 V N -0.883 119.057 119.914 0.043 0.000 3.160 15 V HA 0.669 4.790 4.120 0.002 0.000 0.310 15 V C -0.680 175.477 176.094 0.105 0.000 1.181 15 V CA -1.429 60.922 62.300 0.085 0.000 1.047 15 V CB 1.372 33.234 31.823 0.066 0.000 1.068 15 V HN 0.801 nan 8.190 nan 0.000 0.441 16 R N 0.750 121.330 120.500 0.132 0.000 2.643 16 R HA 0.568 4.909 4.340 0.002 0.000 0.270 16 R C 0.387 176.720 176.300 0.054 0.000 1.061 16 R CA 0.407 56.557 56.100 0.084 0.000 1.107 16 R CB 0.562 30.900 30.300 0.063 0.000 0.999 16 R HN 1.018 nan 8.270 nan 0.000 0.460 27 L N 1.372 122.616 121.223 0.035 0.000 2.298 27 L HA 0.641 4.982 4.340 0.002 0.000 0.268 27 L C -0.095 176.796 176.870 0.034 0.000 1.010 27 L CA -0.721 54.147 54.840 0.045 0.000 0.812 27 L CB 1.552 43.646 42.059 0.057 0.000 1.331 27 L HN 0.489 nan 8.230 nan 0.000 0.450 28 E N 0.650 120.871 120.200 0.035 0.000 2.256 28 E HA 0.424 4.775 4.350 0.002 0.000 0.268 28 E C -1.300 175.312 176.600 0.021 0.000 0.877 28 E CA -0.674 55.741 56.400 0.025 0.000 0.757 28 E CB 1.732 31.447 29.700 0.025 0.000 1.183 28 E HN 0.431 nan 8.360 nan 0.000 0.418 29 I N 6.383 126.962 120.570 0.014 0.000 2.618 29 I HA 0.041 4.212 4.170 0.002 0.000 0.284 29 I C 1.199 177.321 176.117 0.008 0.000 1.146 29 I CA 0.489 61.794 61.300 0.008 0.000 1.425 29 I CB 0.476 38.478 38.000 0.004 0.000 1.383 29 I HN 0.642 nan 8.210 nan 0.000 0.562 30 I N 0.861 121.435 120.570 0.006 0.000 4.338 30 I HA 0.393 4.564 4.170 0.002 0.000 0.329 30 I C 0.175 176.294 176.117 0.003 0.000 1.378 30 I CA 0.093 61.398 61.300 0.008 0.000 1.170 30 I CB 0.744 38.753 38.000 0.016 0.000 1.206 30 I HN 0.389 nan 8.210 nan 0.000 0.432 31 S N 0.667 116.364 115.700 -0.006 0.000 2.542 31 S HA 0.509 4.980 4.470 0.002 0.000 0.276 31 S C -1.224 173.363 174.600 -0.022 0.000 1.148 31 S CA -0.521 57.670 58.200 -0.015 0.000 0.886 31 S CB 2.310 65.499 63.200 -0.018 0.000 1.109 31 S HN 0.362 nan 8.310 nan 0.000 0.458 32 E N 1.585 121.769 120.200 -0.026 0.000 2.343 32 E HA 0.646 4.997 4.350 0.002 0.000 0.278 32 E C -1.341 175.238 176.600 -0.035 0.000 0.910 32 E CA -0.706 55.677 56.400 -0.028 0.000 0.757 32 E CB 2.266 31.952 29.700 -0.023 0.000 1.218 32 E HN 0.624 nan 8.360 nan 0.000 0.435 33 I N -1.108 119.440 120.570 -0.037 0.000 2.894 33 I HA 0.565 4.736 4.170 0.002 0.000 0.302 33 I C -0.095 175.995 176.117 -0.046 0.000 1.188 33 I CA -0.924 60.352 61.300 -0.041 0.000 1.014 33 I CB 1.641 39.618 38.000 -0.039 0.000 1.242 33 I HN 0.171 nan 8.210 nan 0.000 0.430 34 K N 2.269 122.631 120.400 -0.063 0.000 3.554 34 K HA 0.313 4.634 4.320 0.002 0.000 0.183 34 K C -0.012 176.510 176.600 -0.130 0.000 1.147 34 K CA -0.127 56.105 56.287 -0.092 0.000 1.595 34 K CB -0.471 31.963 32.500 -0.111 0.000 2.206 34 K HN 0.648 nan 8.250 nan 0.000 0.543 35 N N 0.889 119.421 118.700 -0.280 0.000 2.492 35 N HA 0.229 4.970 4.740 0.002 0.000 0.260 35 N C 0.581 175.948 175.510 -0.238 0.000 1.215 35 N CA 0.946 53.742 53.050 -0.424 0.000 0.923 35 N CB 0.944 38.705 38.487 -1.211 0.000 1.092 35 N HN 0.599 nan 8.380 nan 0.000 0.448 36 G N 0.597 109.474 108.800 0.129 0.000 2.439 36 G HA2 0.127 4.088 3.960 0.002 0.000 0.186 36 G HA3 0.127 4.088 3.960 0.002 0.000 0.186 36 G C -1.780 173.363 174.900 0.404 0.000 1.260 36 G CA -0.746 44.586 45.100 0.387 0.000 1.020 36 G HN 0.381 nan 8.290 nan 0.000 0.470 37 L N 0.609 121.983 121.223 0.250 0.000 2.381 37 L HA 0.734 5.075 4.340 0.002 0.000 0.268 37 L C -0.587 176.296 176.870 0.022 0.000 0.997 37 L CA -0.814 54.112 54.840 0.144 0.000 0.818 37 L CB 2.368 44.517 42.059 0.150 0.000 1.310 37 L HN 0.617 nan 8.230 nan 0.000 0.416 38 I N 2.293 122.854 120.570 -0.015 0.000 2.328 38 I HA 0.353 4.524 4.170 0.002 0.000 0.287 38 I C -0.833 175.174 176.117 -0.185 0.000 1.012 38 I CA -0.164 61.039 61.300 -0.161 0.000 1.195 38 I CB 0.596 38.474 38.000 -0.203 0.000 1.350 38 I HN 0.639 nan 8.210 nan 0.000 0.464 39 C N 7.528 126.695 119.300 -0.222 0.000 2.225 39 C HA 0.416 4.877 4.460 0.002 0.000 0.323 39 C C -0.155 174.766 174.990 -0.114 0.000 1.164 39 C CA -0.725 58.247 59.018 -0.078 0.000 1.565 39 C CB -1.101 26.620 27.740 -0.032 0.000 2.124 39 C HN 0.557 nan 8.230 nan 0.000 0.461 40 F N 3.557 123.508 119.950 0.002 0.000 2.438 40 F HA 0.395 4.923 4.527 0.002 0.000 0.360 40 F C 0.284 176.090 175.800 0.009 0.000 1.118 40 F CA -0.306 57.691 58.000 -0.004 0.000 1.164 40 F CB 0.410 39.389 39.000 -0.035 0.000 1.131 40 F HN 0.352 nan 8.300 nan 0.000 0.527 41 L N 4.141 125.475 121.223 0.186 0.000 2.305 41 L HA 0.710 5.051 4.340 0.002 0.000 0.284 41 L C -0.090 176.905 176.870 0.208 0.000 1.013 41 L CA -0.447 54.510 54.840 0.195 0.000 0.819 41 L CB 1.226 43.444 42.059 0.265 0.000 1.227 41 L HN 0.537 nan 8.230 nan 0.000 0.417 42 G N 5.903 114.806 108.800 0.172 0.000 2.368 42 G HA2 0.604 4.565 3.960 0.002 0.000 0.320 42 G HA3 0.604 4.565 3.960 0.002 0.000 0.320 42 G C -0.833 174.426 174.900 0.598 0.000 1.158 42 G CA -0.430 44.858 45.100 0.313 0.000 0.912 42 G HN 0.571 nan 8.290 nan 0.000 0.456 43 I N 2.314 123.237 120.570 0.588 0.000 2.359 43 I HA 0.236 4.407 4.170 0.002 0.000 0.294 43 I C 0.582 176.774 176.117 0.126 0.000 0.987 43 I CA -0.860 60.668 61.300 0.381 0.000 1.225 43 I CB 1.347 39.518 38.000 0.284 0.000 1.366 43 I HN 0.436 nan 8.210 nan 0.000 0.466 44 H N 5.378 124.355 119.070 -0.156 0.000 2.547 44 H HA 0.171 4.728 4.556 0.002 0.000 0.362 44 H C 1.057 176.213 175.328 -0.286 0.000 1.181 44 H CA 0.417 56.159 56.048 -0.511 0.000 1.376 44 H CB 1.411 30.989 29.762 -0.306 0.000 1.488 44 H HN 0.748 nan 8.280 nan 0.000 0.583 45 K N 2.990 123.102 120.400 -0.479 0.000 2.020 45 K HA -0.182 4.139 4.320 0.002 0.000 0.212 45 K C 1.103 177.716 176.600 0.021 0.000 1.050 45 K CA 2.033 58.206 56.287 -0.189 0.000 0.929 45 K CB -0.479 31.887 32.500 -0.223 0.000 0.714 45 K HN 0.704 nan 8.250 nan 0.000 0.443 46 N N 1.159 120.025 118.700 0.278 0.000 2.320 46 N HA 0.088 4.829 4.740 0.002 0.000 0.237 46 N C -0.945 174.658 175.510 0.155 0.000 1.129 46 N CA -0.282 52.870 53.050 0.170 0.000 0.854 46 N CB 0.263 38.830 38.487 0.134 0.000 1.083 46 N HN 0.431 nan 8.380 nan 0.000 0.504 47 D N 1.299 121.755 120.400 0.093 0.000 2.400 47 D HA 0.073 4.714 4.640 0.002 0.000 0.238 47 D C 0.997 177.322 176.300 0.041 0.000 1.157 47 D CA 0.709 54.727 54.000 0.031 0.000 0.889 47 D CB 1.066 41.770 40.800 -0.160 0.000 1.199 47 D HN 0.269 nan 8.370 nan 0.000 0.436 48 T N -2.059 112.622 114.554 0.211 0.000 2.858 48 T HA 0.177 4.528 4.350 0.002 0.000 0.285 48 T C 0.820 175.873 174.700 0.589 0.000 1.052 48 T CA -0.953 61.367 62.100 0.367 0.000 1.009 48 T CB 0.791 69.808 68.868 0.249 0.000 1.241 48 T HN 0.566 nan 8.240 nan 0.000 0.542 49 W N 0.692 122.180 121.300 0.314 0.000 2.538 49 W HA -0.072 4.589 4.660 0.002 0.000 0.254 49 W C 1.150 177.742 176.519 0.122 0.000 1.249 49 W CA 0.848 58.295 57.345 0.170 0.000 1.253 49 W CB 0.147 29.639 29.460 0.052 0.000 1.130 49 W HN 0.750 nan 8.180 nan 0.000 0.618 50 E N 0.688 120.983 120.200 0.159 0.000 2.015 50 E HA -0.205 4.146 4.350 0.002 0.000 0.191 50 E C 1.620 178.224 176.600 0.007 0.000 0.991 50 E CA 1.499 57.925 56.400 0.042 0.000 0.802 50 E CB -0.943 28.802 29.700 0.074 0.000 0.759 50 E HN 0.347 nan 8.360 nan 0.000 0.447 51 D N 1.355 121.805 120.400 0.083 0.000 2.137 51 D HA -0.229 4.412 4.640 0.002 0.000 0.189 51 D C 1.911 178.237 176.300 0.043 0.000 0.998 51 D CA 1.887 55.944 54.000 0.096 0.000 0.839 51 D CB -0.413 40.474 40.800 0.145 0.000 0.962 51 D HN 0.159 nan 8.370 nan 0.000 0.446 52 A N 1.287 124.114 122.820 0.011 0.000 1.882 52 A HA -0.251 4.070 4.320 0.002 0.000 0.220 52 A C 2.507 179.809 177.584 -0.470 0.000 1.253 52 A CA 1.902 53.789 52.037 -0.250 0.000 0.664 52 A CB -1.232 17.412 19.000 -0.593 0.000 0.838 52 A HN 0.253 nan 8.150 nan 0.000 0.460 53 L N -2.560 118.285 121.223 -0.630 0.000 2.127 53 L HA -0.214 4.127 4.340 0.002 0.000 0.211 53 L C 2.534 179.255 176.870 -0.248 0.000 1.089 53 L CA 1.794 56.323 54.840 -0.518 0.000 0.757 53 L CB -0.447 41.340 42.059 -0.453 0.000 0.899 53 L HN 0.626 nan 8.230 nan 0.000 0.434 54 Y N 0.120 120.282 120.300 -0.231 0.000 2.163 54 Y HA -0.253 4.298 4.550 0.002 0.000 0.288 54 Y C 2.409 178.233 175.900 -0.126 0.000 1.136 54 Y CA 1.372 59.388 58.100 -0.140 0.000 1.147 54 Y CB 0.047 38.456 38.460 -0.086 0.000 0.987 54 Y HN -0.032 nan 8.280 nan 0.000 0.509 55 I N 0.539 121.067 120.570 -0.070 0.000 2.118 55 I HA -0.351 3.820 4.170 0.002 0.000 0.241 55 I C 2.463 178.481 176.117 -0.165 0.000 1.070 55 I CA 1.770 63.013 61.300 -0.095 0.000 1.327 55 I CB -1.560 36.443 38.000 0.004 0.000 1.034 55 I HN 0.300 nan 8.210 nan 0.000 0.405 56 I N 0.152 120.520 120.570 -0.338 0.000 2.264 56 I HA -0.298 3.873 4.170 0.002 0.000 0.248 56 I C 2.828 178.772 176.117 -0.289 0.000 1.111 56 I CA 1.300 62.257 61.300 -0.572 0.000 1.382 56 I CB -0.456 36.966 38.000 -0.963 0.000 1.060 56 I HN 0.200 nan 8.210 nan 0.000 0.418 57 R N 0.812 121.142 120.500 -0.283 0.000 2.090 57 R HA -0.115 4.226 4.340 0.002 0.000 0.228 57 R C 2.287 178.457 176.300 -0.216 0.000 1.110 57 R CA 1.014 56.979 56.100 -0.226 0.000 0.973 57 R CB 0.125 30.286 30.300 -0.232 0.000 0.869 57 R HN 0.116 nan 8.270 nan 0.000 0.440 58 K N 0.074 120.292 120.400 -0.303 0.000 2.031 58 K HA -0.063 4.258 4.320 0.002 0.000 0.205 58 K C 2.142 178.691 176.600 -0.085 0.000 1.049 58 K CA 1.098 57.233 56.287 -0.253 0.000 0.939 58 K CB -0.581 31.694 32.500 -0.375 0.000 0.717 58 K HN 0.257 nan 8.250 nan 0.000 0.438 59 C N 1.278 120.576 119.300 -0.002 0.000 2.413 59 C HA -0.088 4.373 4.460 0.002 0.000 0.277 59 C C 2.765 177.823 174.990 0.113 0.000 1.228 59 C CA 0.669 59.753 59.018 0.110 0.000 1.731 59 C CB -1.036 26.870 27.740 0.276 0.000 2.042 59 C HN 0.382 nan 8.230 nan 0.000 0.468 60 L N 0.720 122.009 121.223 0.109 0.000 2.275 60 L HA -0.078 4.263 4.340 0.002 0.000 0.215 60 L C 1.912 178.758 176.870 -0.040 0.000 1.119 60 L CA 1.304 56.156 54.840 0.020 0.000 0.790 60 L CB -0.599 41.461 42.059 0.003 0.000 0.919 60 L HN 0.553 nan 8.230 nan 0.000 0.443 61 N N -0.775 117.907 118.700 -0.031 0.000 2.257 61 N HA 0.177 4.918 4.740 0.002 0.000 0.200 61 N C 0.532 176.043 175.510 0.001 0.000 1.163 61 N CA -0.107 52.921 53.050 -0.036 0.000 0.891 61 N CB 1.036 39.485 38.487 -0.063 0.000 1.067 61 N HN 0.174 nan 8.380 nan 0.000 0.497 62 L N 2.432 123.661 121.223 0.010 0.000 2.601 62 L HA -0.003 4.338 4.340 0.002 0.000 0.277 62 L C 0.480 177.422 176.870 0.120 0.000 1.219 62 L CA 0.415 55.277 54.840 0.036 0.000 0.915 62 L CB 0.272 42.342 42.059 0.018 0.000 1.160 62 L HN -0.156 nan 8.230 nan 0.000 0.494 63 R N 5.278 125.857 120.500 0.132 0.000 2.248 63 R HA 0.245 4.586 4.340 0.002 0.000 0.337 63 R C 0.342 176.827 176.300 0.308 0.000 1.106 63 R CA -0.082 56.147 56.100 0.215 0.000 0.959 63 R CB 0.463 30.864 30.300 0.168 0.000 1.075 63 R HN 0.641 nan 8.270 nan 0.000 0.480 64 L N 1.743 123.177 121.223 0.352 0.000 2.858 64 L HA 0.313 4.654 4.340 0.002 0.000 0.251 64 L C -0.064 176.752 176.870 -0.090 0.000 1.149 64 L CA -0.221 54.728 54.840 0.181 0.000 0.955 64 L CB 0.356 42.308 42.059 -0.178 0.000 1.289 64 L HN 0.476 nan 8.230 nan 0.000 0.542 65 W N 0.887 122.235 121.300 0.079 0.000 2.706 65 W HA 0.343 5.004 4.660 0.001 0.000 0.346 65 W C -0.035 176.431 176.519 -0.089 0.000 1.071 65 W CA -0.796 56.544 57.345 -0.010 0.000 1.206 65 W CB 1.339 30.823 29.460 0.039 0.000 1.413 65 W HN -0.080 nan 8.180 nan 0.000 0.542 66 N N 2.486 121.217 118.700 0.052 0.000 2.415 66 N HA -0.033 4.708 4.740 0.002 0.000 0.248 66 N C -0.308 175.230 175.510 0.047 0.000 1.271 66 N CA 0.464 53.494 53.050 -0.033 0.000 0.913 66 N CB 0.571 39.009 38.487 -0.083 0.000 1.129 66 N HN 0.269 nan 8.380 nan 0.000 0.444 67 N N 1.465 120.172 118.700 0.012 0.000 2.491 67 N HA 0.073 4.814 4.740 0.002 0.000 0.274 67 N C -0.271 175.238 175.510 -0.001 0.000 1.023 67 N CA -0.175 52.883 53.050 0.012 0.000 0.902 67 N CB 0.701 39.195 38.487 0.012 0.000 1.267 67 N HN 0.397 nan 8.380 nan 0.000 0.503 68 D N 2.320 122.720 120.400 -0.001 0.000 4.266 68 D HA -0.377 4.263 4.640 0.002 0.000 0.296 68 D C 0.734 177.025 176.300 -0.015 0.000 0.601 68 D CA 1.944 55.941 54.000 -0.005 0.000 0.963 68 D CB -0.595 40.202 40.800 -0.005 0.000 0.415 68 D HN 0.768 nan 8.370 nan 0.000 0.337 69 N N 1.315 120.007 118.700 -0.014 0.000 2.290 69 N HA -0.067 4.674 4.740 0.002 0.000 0.179 69 N C -0.183 175.309 175.510 -0.030 0.000 1.016 69 N CA 0.353 53.391 53.050 -0.020 0.000 0.871 69 N CB 0.254 38.735 38.487 -0.011 0.000 0.987 69 N HN 0.230 nan 8.380 nan 0.000 0.431 70 K N 1.734 122.121 120.400 -0.021 0.000 2.383 70 K HA 0.052 4.373 4.320 0.002 0.000 0.286 70 K C 0.113 176.677 176.600 -0.060 0.000 1.051 70 K CA -0.141 56.136 56.287 -0.017 0.000 0.974 70 K CB 1.090 33.596 32.500 0.011 0.000 0.968 70 K HN 0.132 nan 8.250 nan 0.000 0.475 71 T N -0.731 113.757 114.554 -0.109 0.000 2.828 71 T HA 0.104 4.455 4.350 0.002 0.000 0.290 71 T C -0.242 174.355 174.700 -0.172 0.000 1.019 71 T CA -0.849 61.056 62.100 -0.325 0.000 1.031 71 T CB 0.030 68.588 68.868 -0.518 0.000 1.001 71 T HN 0.729 nan 8.240 nan 0.000 0.531 72 W N 0.526 121.842 121.300 0.027 0.000 7.300 72 W HA -0.151 4.510 4.660 0.001 0.000 0.426 72 W C 0.450 176.995 176.519 0.044 0.000 1.742 72 W CA 0.835 58.197 57.345 0.028 0.000 1.175 72 W CB -1.741 27.724 29.460 0.007 0.000 2.959 72 W HN 1.014 nan 8.180 nan 0.000 1.559 73 D N -0.280 120.230 120.400 0.185 0.000 2.504 73 D HA 0.035 4.676 4.640 0.002 0.000 0.276 73 D C 0.865 177.235 176.300 0.117 0.000 1.073 73 D CA 0.578 54.655 54.000 0.129 0.000 0.905 73 D CB 0.428 41.271 40.800 0.072 0.000 1.350 73 D HN -0.177 nan 8.370 nan 0.000 0.496 74 K N 1.002 121.493 120.400 0.152 0.000 2.203 74 K HA 0.387 4.708 4.320 0.002 0.000 0.251 74 K C -0.505 176.226 176.600 0.219 0.000 0.944 74 K CA -0.683 55.669 56.287 0.108 0.000 0.829 74 K CB 1.691 34.203 32.500 0.019 0.000 1.125 74 K HN 0.239 nan 8.250 nan 0.000 0.430 75 N N -1.347 117.414 118.700 0.101 0.000 2.563 75 N HA 0.142 4.883 4.740 0.002 0.000 0.288 75 N C 0.791 176.266 175.510 -0.058 0.000 1.246 75 N CA -0.826 52.325 53.050 0.169 0.000 0.946 75 N CB 0.249 38.785 38.487 0.081 0.000 1.213 75 N HN 0.103 nan 8.380 nan 0.000 0.578 76 V N -0.097 119.846 119.914 0.049 0.000 2.469 76 V HA -0.215 3.906 4.120 0.002 0.000 0.251 76 V C 1.932 177.835 176.094 -0.317 0.000 1.064 76 V CA 1.900 64.091 62.300 -0.181 0.000 1.066 76 V CB -0.708 31.194 31.823 0.133 0.000 0.667 76 V HN 0.690 nan 8.190 nan 0.000 0.461 77 K N -0.553 119.633 120.400 -0.357 0.000 2.062 77 K HA -0.116 4.205 4.320 0.002 0.000 0.205 77 K C 1.782 178.217 176.600 -0.275 0.000 1.051 77 K CA 1.509 57.522 56.287 -0.456 0.000 0.941 77 K CB -0.264 31.950 32.500 -0.478 0.000 0.719 77 K HN 0.550 nan 8.250 nan 0.000 0.440 78 D N 0.818 121.065 120.400 -0.256 0.000 2.263 78 D HA -0.138 4.503 4.640 0.002 0.000 0.208 78 D C 1.535 177.650 176.300 -0.309 0.000 0.971 78 D CA 1.060 54.928 54.000 -0.220 0.000 0.867 78 D CB 0.125 40.825 40.800 -0.168 0.000 0.929 78 D HN 0.242 nan 8.370 nan 0.000 0.492 79 L N -0.484 120.424 121.223 -0.525 0.000 2.664 79 L HA 0.175 4.516 4.340 0.002 0.000 0.233 79 L C 0.383 176.870 176.870 -0.638 0.000 1.113 79 L CA -0.148 54.210 54.840 -0.803 0.000 0.896 79 L CB 0.117 41.174 42.059 -1.671 0.000 1.163 79 L HN -0.161 nan 8.230 nan 0.000 0.497 80 N N -0.985 117.530 118.700 -0.309 0.000 2.829 80 N HA -0.182 4.559 4.740 0.002 0.000 0.250 80 N C -0.472 175.142 175.510 0.173 0.000 1.090 80 N CA 0.654 53.704 53.050 0.000 0.000 0.781 80 N CB -0.869 37.620 38.487 0.005 0.000 1.124 80 N HN 0.191 nan 8.380 nan 0.000 0.559 81 Y N 1.243 121.519 120.300 -0.041 0.000 2.289 81 Y HA 0.391 4.941 4.550 0.001 0.000 0.332 81 Y C 1.412 177.362 175.900 0.083 0.000 1.324 81 Y CA -0.440 57.626 58.100 -0.058 0.000 1.478 81 Y CB 0.435 38.753 38.460 -0.236 0.000 1.378 81 Y HN -0.018 nan 8.280 nan 0.000 0.558 82 E N 0.170 120.497 120.200 0.213 0.000 2.243 82 E HA 0.665 5.016 4.350 0.002 0.000 0.260 82 E C -1.555 175.111 176.600 0.110 0.000 0.985 82 E CA -0.791 55.681 56.400 0.119 0.000 0.858 82 E CB 1.433 31.145 29.700 0.018 0.000 1.210 82 E HN 0.227 nan 8.360 nan 0.000 0.411 83 L N 1.259 122.495 121.223 0.023 0.000 2.401 83 L HA 0.417 4.758 4.340 0.002 0.000 0.266 83 L C -1.389 175.400 176.870 -0.134 0.000 0.991 83 L CA -0.754 54.049 54.840 -0.062 0.000 0.818 83 L CB 1.370 43.330 42.059 -0.165 0.000 1.321 83 L HN 0.333 nan 8.230 nan 0.000 0.413 84 L N 4.579 125.716 121.223 -0.143 0.000 2.295 84 L HA 0.594 4.935 4.340 0.002 0.000 0.281 84 L C -0.966 175.778 176.870 -0.211 0.000 1.018 84 L CA -0.221 54.524 54.840 -0.158 0.000 0.841 84 L CB 0.702 42.678 42.059 -0.138 0.000 1.218 84 L HN 0.331 nan 8.230 nan 0.000 0.424 85 I N 6.648 127.101 120.570 -0.195 0.000 2.297 85 I HA 0.326 4.497 4.170 0.002 0.000 0.291 85 I C -0.024 176.101 176.117 0.014 0.000 1.033 85 I CA -0.423 60.787 61.300 -0.150 0.000 1.253 85 I CB 1.039 38.910 38.000 -0.216 0.000 1.396 85 I HN 0.250 nan 8.210 nan 0.000 0.476 86 V N 4.906 124.784 119.914 -0.060 0.000 2.547 86 V HA 0.315 4.436 4.120 0.002 0.000 0.299 86 V C 0.559 176.705 176.094 0.087 0.000 1.040 86 V CA -0.642 61.637 62.300 -0.034 0.000 0.913 86 V CB 2.059 33.717 31.823 -0.276 0.000 0.992 86 V HN 0.837 nan 8.190 nan 0.000 0.449 87 S N 3.217 118.909 115.700 -0.013 0.000 2.499 87 S HA 0.416 4.887 4.470 0.002 0.000 0.275 87 S C -0.469 174.047 174.600 -0.140 0.000 1.257 87 S CA -0.293 57.825 58.200 -0.137 0.000 1.050 87 S CB 0.599 63.327 63.200 -0.786 0.000 0.937 87 S HN 0.728 nan 8.310 nan 0.000 0.490 88 Q N 4.338 124.128 119.800 -0.017 0.000 2.414 88 Q HA 0.367 4.708 4.340 0.002 0.000 0.256 88 Q C -0.132 175.852 176.000 -0.027 0.000 0.974 88 Q CA -0.597 55.168 55.803 -0.063 0.000 0.723 88 Q CB 0.497 29.271 28.738 0.060 0.000 1.281 88 Q HN 0.792 nan 8.270 nan 0.000 0.470 89 F N 0.855 120.758 119.950 -0.080 0.000 2.512 89 F HA 0.150 4.677 4.527 0.001 0.000 0.296 89 F C 1.538 177.343 175.800 0.008 0.000 1.110 89 F CA 0.926 58.925 58.000 -0.003 0.000 1.446 89 F CB -0.607 38.336 39.000 -0.095 0.000 1.092 89 F HN 0.445 nan 8.300 nan 0.000 0.554 90 T N -1.309 112.894 114.554 -0.584 0.000 3.098 90 T HA -0.039 4.312 4.350 0.002 0.000 0.266 90 T C 1.747 176.482 174.700 0.058 0.000 1.145 90 T CA 0.837 62.761 62.100 -0.294 0.000 1.092 90 T CB -0.862 67.731 68.868 -0.459 0.000 0.908 90 T HN 0.508 nan 8.240 nan 0.000 0.526 91 L N -0.606 120.597 121.223 -0.033 0.000 2.549 91 L HA 0.189 4.530 4.340 0.002 0.000 0.229 91 L C 0.605 177.308 176.870 -0.279 0.000 1.158 91 L CA 0.840 55.593 54.840 -0.146 0.000 0.842 91 L CB -0.251 41.663 42.059 -0.242 0.000 0.952 91 L HN 0.327 nan 8.230 nan 0.000 0.452 92 F N -0.774 119.319 119.950 0.239 0.000 2.850 92 F HA 0.289 4.817 4.527 0.001 0.000 0.306 92 F C 1.382 177.350 175.800 0.280 0.000 1.162 92 F CA -0.674 57.470 58.000 0.240 0.000 1.327 92 F CB 0.049 39.174 39.000 0.209 0.000 0.953 92 F HN -0.160 nan 8.300 nan 0.000 0.507 93 G N 1.313 110.353 108.800 0.401 0.000 2.367 93 G HA2 -0.066 3.895 3.960 0.002 0.000 0.282 93 G HA3 -0.066 3.895 3.960 0.002 0.000 0.282 93 G C -0.007 174.911 174.900 0.031 0.000 1.140 93 G CA -0.313 44.909 45.100 0.203 0.000 1.088 93 G HN 0.159 nan 8.290 nan 0.000 0.431 94 N N 1.820 120.482 118.700 -0.064 0.000 2.420 94 N HA 0.085 4.826 4.740 0.002 0.000 0.262 94 N C 1.239 176.697 175.510 -0.087 0.000 1.144 94 N CA 0.168 53.199 53.050 -0.033 0.000 0.952 94 N CB 1.096 39.579 38.487 -0.008 0.000 1.081 94 N HN 0.492 nan 8.380 nan 0.000 0.480 95 T N -0.378 114.150 114.554 -0.044 0.000 3.044 95 T HA 0.134 4.485 4.350 0.002 0.000 0.260 95 T C 1.867 176.549 174.700 -0.031 0.000 1.019 95 T CA 0.286 62.357 62.100 -0.048 0.000 0.921 95 T CB 0.273 69.120 68.868 -0.035 0.000 1.053 95 T HN 0.430 nan 8.240 nan 0.000 0.533 96 K N 2.254 122.643 120.400 -0.018 0.000 1.988 96 K HA 0.105 4.426 4.320 0.002 0.000 0.221 96 K C 1.489 178.081 176.600 -0.013 0.000 1.053 96 K CA 2.013 58.295 56.287 -0.009 0.000 0.959 96 K CB -1.653 30.849 32.500 0.003 0.000 0.728 96 K HN 0.877 nan 8.250 nan 0.000 0.447 97 K N 0.590 120.980 120.400 -0.015 0.000 2.253 97 K HA 0.553 4.874 4.320 0.002 0.000 0.277 97 K C 0.951 177.538 176.600 -0.021 0.000 1.053 97 K CA 0.150 56.429 56.287 -0.013 0.000 0.892 97 K CB -0.308 32.188 32.500 -0.006 0.000 1.102 97 K HN 1.884 nan 8.250 nan 0.000 0.469 98 G N 1.514 110.303 108.800 -0.017 0.000 2.804 98 G HA2 -0.257 3.704 3.960 0.002 0.000 0.230 98 G HA3 -0.257 3.704 3.960 0.002 0.000 0.230 98 G C 0.324 175.210 174.900 -0.025 0.000 1.386 98 G CA 0.135 45.224 45.100 -0.018 0.000 0.875 98 G HN 0.925 nan 8.290 nan 0.000 0.557 99 N N 0.682 119.369 118.700 -0.021 0.000 2.238 99 N HA 0.475 5.216 4.740 0.002 0.000 0.222 99 N C 0.564 176.059 175.510 -0.024 0.000 1.133 99 N CA 0.604 53.641 53.050 -0.021 0.000 0.854 99 N CB 0.568 39.047 38.487 -0.012 0.000 1.041 99 N HN 0.869 nan 8.380 nan 0.000 0.510 100 K N 1.907 122.286 120.400 -0.036 0.000 2.293 100 K HA 0.437 4.758 4.320 0.002 0.000 0.267 100 K C -2.766 173.766 176.600 -0.114 0.000 1.010 100 K CA -1.775 54.485 56.287 -0.045 0.000 0.875 100 K CB 0.062 32.546 32.500 -0.027 0.000 1.106 100 K HN -0.065 nan 8.250 nan 0.000 0.450 101 P HA 0.338 nan 4.420 nan 0.000 0.279 101 P C -1.148 175.711 177.300 -0.736 0.000 1.239 101 P CA -0.294 62.567 63.100 -0.399 0.000 0.789 101 P CB 0.992 32.477 31.700 -0.359 0.000 0.933 102 D N 1.040 121.020 120.400 -0.700 0.000 2.256 102 D HA 0.392 5.033 4.640 0.002 0.000 0.240 102 D C -1.078 174.823 176.300 -0.665 0.000 1.062 102 D CA -0.431 53.211 54.000 -0.597 0.000 0.832 102 D CB 0.382 41.045 40.800 -0.228 0.000 1.135 102 D HN 0.132 nan 8.370 nan 0.000 0.484 103 F N 2.959 122.827 119.950 -0.137 0.000 2.798 103 F HA 0.271 4.800 4.527 0.002 0.000 0.333 103 F C 1.126 176.854 175.800 -0.119 0.000 1.324 103 F CA -0.537 57.453 58.000 -0.018 0.000 1.183 103 F CB 0.293 39.361 39.000 0.113 0.000 1.132 103 F HN 0.515 nan 8.300 nan 0.000 0.521 104 H N -0.289 118.843 119.070 0.103 0.000 2.431 104 H HA 0.207 4.764 4.556 0.002 0.000 0.295 104 H C 2.098 177.384 175.328 -0.070 0.000 1.038 104 H CA 1.065 57.123 56.048 0.017 0.000 1.360 104 H CB 0.206 29.967 29.762 -0.001 0.000 1.433 104 H HN 0.359 nan 8.280 nan 0.000 0.536 105 L N 0.865 122.092 121.223 0.008 0.000 2.633 105 L HA 0.052 4.393 4.340 0.002 0.000 0.235 105 L C 0.983 177.434 176.870 -0.698 0.000 1.163 105 L CA -0.075 54.576 54.840 -0.316 0.000 0.859 105 L CB -0.122 41.800 42.059 -0.228 0.000 0.973 105 L HN 0.060 nan 8.230 nan 0.000 0.451 106 A N 0.485 123.099 122.820 -0.344 0.000 2.320 106 A HA 0.191 4.512 4.320 0.002 0.000 0.287 106 A C 0.257 177.725 177.584 -0.195 0.000 1.181 106 A CA -0.393 51.454 52.037 -0.316 0.000 0.831 106 A CB 0.245 19.319 19.000 0.122 0.000 1.102 106 A HN 0.078 nan 8.150 nan 0.000 0.513 107 K N 2.473 122.755 120.400 -0.196 0.000 2.419 107 K HA -0.021 4.300 4.320 0.002 0.000 0.282 107 K C 0.416 177.007 176.600 -0.016 0.000 1.056 107 K CA -0.032 56.197 56.287 -0.098 0.000 1.035 107 K CB 0.352 32.801 32.500 -0.086 0.000 0.921 107 K HN 0.844 nan 8.250 nan 0.000 0.472 108 E N 6.317 126.502 120.200 -0.025 0.000 2.568 108 E HA -0.090 4.261 4.350 0.002 0.000 0.262 108 E C -1.798 174.825 176.600 0.039 0.000 0.961 108 E CA -1.031 55.361 56.400 -0.014 0.000 0.945 108 E CB 0.752 30.444 29.700 -0.014 0.000 0.924 108 E HN 0.406 nan 8.360 nan 0.000 0.467 109 P HA -0.255 nan 4.420 nan 0.000 0.222 109 P C 0.778 178.137 177.300 0.097 0.000 1.159 109 P CA 1.743 64.946 63.100 0.171 0.000 0.920 109 P CB 0.123 31.892 31.700 0.114 0.000 0.793 110 N N -0.505 118.217 118.700 0.037 0.000 2.013 110 N HA -0.169 4.572 4.740 0.002 0.000 0.195 110 N C 1.666 177.174 175.510 -0.004 0.000 1.051 110 N CA 1.539 54.590 53.050 0.001 0.000 0.851 110 N CB -0.962 37.529 38.487 0.006 0.000 1.044 110 N HN 0.262 nan 8.380 nan 0.000 0.422 111 E N 0.622 120.837 120.200 0.025 0.000 2.150 111 E HA 0.040 4.391 4.350 0.002 0.000 0.193 111 E C 1.893 178.553 176.600 0.100 0.000 0.985 111 E CA 0.965 57.397 56.400 0.054 0.000 0.814 111 E CB -0.258 29.468 29.700 0.043 0.000 0.752 111 E HN 0.394 nan 8.360 nan 0.000 0.466 112 A N 0.644 123.524 122.820 0.101 0.000 1.898 112 A HA -0.142 4.179 4.320 0.002 0.000 0.216 112 A C 2.146 179.756 177.584 0.043 0.000 1.181 112 A CA 1.175 53.342 52.037 0.216 0.000 0.620 112 A CB -0.655 18.563 19.000 0.364 0.000 0.819 112 A HN 0.289 nan 8.150 nan 0.000 0.442 113 L N -0.026 120.942 121.223 -0.425 0.000 2.012 113 L HA -0.160 4.181 4.340 0.002 0.000 0.210 113 L C 2.271 178.979 176.870 -0.269 0.000 1.073 113 L CA 2.380 56.658 54.840 -0.937 0.000 0.748 113 L CB -0.416 41.218 42.059 -0.707 0.000 0.891 113 L HN 0.514 nan 8.230 nan 0.000 0.431 114 I N -2.052 118.477 120.570 -0.068 0.000 2.676 114 I HA -0.176 3.995 4.170 0.002 0.000 0.259 114 I C 2.043 178.243 176.117 0.139 0.000 1.194 114 I CA 1.247 62.565 61.300 0.030 0.000 1.473 114 I CB -0.349 37.662 38.000 0.019 0.000 1.096 114 I HN 0.247 nan 8.210 nan 0.000 0.443 115 F N 0.223 120.226 119.950 0.089 0.000 2.149 115 F HA -0.125 4.403 4.527 0.002 0.000 0.294 115 F C 2.349 178.312 175.800 0.272 0.000 1.095 115 F CA 1.896 60.012 58.000 0.194 0.000 1.276 115 F CB -0.722 38.410 39.000 0.221 0.000 1.023 115 F HN 0.199 nan 8.300 nan 0.000 0.480 116 Y N 1.476 121.978 120.300 0.338 0.000 2.102 116 Y HA -0.365 4.186 4.550 0.001 0.000 0.280 116 Y C 2.060 178.074 175.900 0.190 0.000 1.178 116 Y CA 2.414 60.700 58.100 0.311 0.000 1.146 116 Y CB -0.832 37.870 38.460 0.403 0.000 0.968 116 Y HN 0.068 nan 8.280 nan 0.000 0.504 117 N N 0.088 118.892 118.700 0.173 0.000 2.270 117 N HA -0.109 4.632 4.740 0.002 0.000 0.181 117 N C 1.557 177.075 175.510 0.012 0.000 1.016 117 N CA 1.553 54.636 53.050 0.054 0.000 0.870 117 N CB -0.234 38.301 38.487 0.079 0.000 0.979 117 N HN 0.427 nan 8.380 nan 0.000 0.431 118 K N 0.560 120.966 120.400 0.009 0.000 2.026 118 K HA 0.006 4.327 4.320 0.002 0.000 0.208 118 K C 1.900 178.604 176.600 0.173 0.000 1.048 118 K CA 0.863 57.150 56.287 0.000 0.000 0.929 118 K CB -0.185 32.211 32.500 -0.172 0.000 0.713 118 K HN 0.143 nan 8.250 nan 0.000 0.439 119 I N 1.389 122.023 120.570 0.107 0.000 2.091 119 I HA -0.329 3.842 4.170 0.002 0.000 0.239 119 I C 2.175 178.318 176.117 0.042 0.000 1.061 119 I CA 1.095 62.384 61.300 -0.018 0.000 1.317 119 I CB -0.459 37.522 38.000 -0.031 0.000 1.031 119 I HN 0.108 nan 8.210 nan 0.000 0.401 120 I N 0.751 121.331 120.570 0.016 0.000 2.151 120 I HA -0.332 3.839 4.170 0.002 0.000 0.243 120 I C 2.234 178.417 176.117 0.110 0.000 1.080 120 I CA 1.835 63.169 61.300 0.058 0.000 1.339 120 I CB -1.604 36.333 38.000 -0.106 0.000 1.039 120 I HN 0.297 nan 8.210 nan 0.000 0.409 121 D N 0.476 120.916 120.400 0.066 0.000 2.104 121 D HA -0.213 4.428 4.640 0.002 0.000 0.194 121 D C 2.162 178.516 176.300 0.090 0.000 0.994 121 D CA 1.281 55.320 54.000 0.065 0.000 0.830 121 D CB -0.170 40.651 40.800 0.036 0.000 0.959 121 D HN 0.310 nan 8.370 nan 0.000 0.452 122 E N -0.201 120.060 120.200 0.101 0.000 2.106 122 E HA -0.124 4.227 4.350 0.002 0.000 0.192 122 E C 1.879 178.484 176.600 0.008 0.000 0.984 122 E CA 0.642 57.079 56.400 0.063 0.000 0.806 122 E CB -0.403 29.336 29.700 0.066 0.000 0.750 122 E HN 0.153 nan 8.360 nan 0.000 0.458 123 F N 1.272 121.230 119.950 0.015 0.000 2.046 123 F HA -0.154 4.373 4.527 0.001 0.000 0.297 123 F C 2.163 177.996 175.800 0.054 0.000 1.123 123 F CA 1.670 59.685 58.000 0.025 0.000 1.199 123 F CB -0.431 38.568 39.000 -0.001 0.000 0.972 123 F HN 0.020 nan 8.300 nan 0.000 0.474 124 K N 0.058 120.600 120.400 0.237 0.000 2.152 124 K HA -0.206 4.115 4.320 0.002 0.000 0.206 124 K C 2.360 179.021 176.600 0.101 0.000 1.048 124 K CA 1.710 58.068 56.287 0.118 0.000 0.933 124 K CB -0.430 32.108 32.500 0.062 0.000 0.721 124 K HN 0.315 nan 8.250 nan 0.000 0.447 125 K N 1.430 121.891 120.400 0.102 0.000 2.007 125 K HA -0.108 4.213 4.320 0.002 0.000 0.206 125 K C 1.885 178.541 176.600 0.093 0.000 1.047 125 K CA 1.206 57.540 56.287 0.078 0.000 0.937 125 K CB -0.723 31.815 32.500 0.063 0.000 0.718 125 K HN 0.214 nan 8.250 nan 0.000 0.438 126 Q N -2.202 117.660 119.800 0.102 0.000 2.291 126 Q HA -0.045 4.296 4.340 0.002 0.000 0.205 126 Q C 1.542 177.656 176.000 0.189 0.000 0.970 126 Q CA 1.329 57.191 55.803 0.098 0.000 0.876 126 Q CB 0.020 28.777 28.738 0.033 0.000 0.935 126 Q HN 0.724 nan 8.270 nan 0.000 0.455 127 Y N -0.592 119.750 120.300 0.069 0.000 3.031 127 Y HA 0.319 4.870 4.550 0.003 0.000 0.193 127 Y C -0.089 175.834 175.900 0.038 0.000 0.940 127 Y CA 0.071 58.207 58.100 0.059 0.000 1.653 127 Y CB 0.748 39.262 38.460 0.090 0.000 1.333 127 Y HN -0.108 nan 8.280 nan 0.000 0.451 128 N N 0.463 119.146 118.700 -0.028 0.000 3.126 128 N HA -0.004 4.737 4.740 0.002 0.000 0.233 128 N C -0.659 174.753 175.510 -0.164 0.000 1.069 128 N CA 0.347 53.286 53.050 -0.184 0.000 1.071 128 N CB 1.189 39.408 38.487 -0.447 0.000 1.683 128 N HN 0.290 nan 8.380 nan 0.000 0.586 129 D N 1.806 122.153 120.400 -0.089 0.000 2.133 129 D HA -0.208 4.433 4.640 0.002 0.000 0.192 129 D C 1.012 177.252 176.300 -0.100 0.000 1.001 129 D CA 1.749 55.709 54.000 -0.066 0.000 0.844 129 D CB 0.273 41.047 40.800 -0.043 0.000 0.944 129 D HN 0.487 nan 8.370 nan 0.000 0.447 130 D N -0.937 119.383 120.400 -0.134 0.000 2.178 130 D HA -0.094 4.547 4.640 0.002 0.000 0.202 130 D C 1.513 177.714 176.300 -0.164 0.000 0.974 130 D CA 0.730 54.651 54.000 -0.132 0.000 0.841 130 D CB 0.129 40.855 40.800 -0.124 0.000 0.953 130 D HN 0.225 nan 8.370 nan 0.000 0.478 131 K N 0.159 120.395 120.400 -0.274 0.000 2.404 131 K HA 0.104 4.425 4.320 0.002 0.000 0.194 131 K C 0.350 176.850 176.600 -0.166 0.000 1.023 131 K CA -0.036 56.088 56.287 -0.272 0.000 1.094 131 K CB 1.197 33.344 32.500 -0.589 0.000 0.841 131 K HN 0.157 nan 8.250 nan 0.000 0.523 132 I N 2.167 122.649 120.570 -0.146 0.000 2.330 132 I HA 0.238 4.409 4.170 0.002 0.000 0.286 132 I C -0.092 175.968 176.117 -0.096 0.000 1.025 132 I CA -0.891 60.333 61.300 -0.126 0.000 1.197 132 I CB 0.773 38.719 38.000 -0.090 0.000 1.358 132 I HN -0.262 nan 8.210 nan 0.000 0.467 133 K N 6.241 126.582 120.400 -0.097 0.000 2.139 133 K HA 0.801 5.122 4.320 0.002 0.000 0.243 133 K C -0.213 176.353 176.600 -0.056 0.000 0.983 133 K CA -0.475 55.775 56.287 -0.062 0.000 0.890 133 K CB 2.369 34.836 32.500 -0.055 0.000 1.090 133 K HN 0.653 nan 8.250 nan 0.000 0.445 134 I N -3.178 117.391 120.570 -0.001 0.000 3.264 134 I HA 0.774 4.945 4.170 0.002 0.000 0.315 134 I C 0.156 176.318 176.117 0.076 0.000 1.154 134 I CA -1.067 60.277 61.300 0.072 0.000 0.962 134 I CB 1.972 40.071 38.000 0.164 0.000 1.265 134 I HN 0.522 nan 8.210 nan 0.000 0.463 135 G N 0.833 109.710 108.800 0.128 0.000 2.543 135 G HA2 0.446 4.407 3.960 0.002 0.000 0.267 135 G HA3 0.446 4.407 3.960 0.002 0.000 0.267 135 G C -1.136 173.813 174.900 0.082 0.000 1.406 135 G CA -0.791 44.341 45.100 0.053 0.000 1.048 135 G HN 0.710 nan 8.290 nan 0.000 0.548 136 K N 0.020 120.442 120.400 0.036 0.000 2.389 136 K HA 0.309 4.630 4.320 0.002 0.000 0.261 136 K C -0.842 175.784 176.600 0.043 0.000 1.014 136 K CA -0.626 55.701 56.287 0.068 0.000 0.920 136 K CB 0.777 33.311 32.500 0.056 0.000 1.149 136 K HN 0.304 nan 8.250 nan 0.000 0.444 137 F N 2.548 122.440 119.950 -0.098 0.000 2.623 137 F HA -0.019 4.509 4.527 0.002 0.000 0.386 137 F C 1.467 177.216 175.800 -0.085 0.000 1.068 137 F CA 2.039 59.918 58.000 -0.203 0.000 1.265 137 F CB 0.506 39.355 39.000 -0.251 0.000 1.026 137 F HN 0.921 nan 8.300 nan 0.000 0.568 138 G N 3.816 112.391 108.800 -0.375 0.000 2.233 138 G HA2 -0.374 3.587 3.960 0.002 0.000 0.270 138 G HA3 -0.374 3.587 3.960 0.002 0.000 0.270 138 G C -0.073 174.831 174.900 0.008 0.000 1.011 138 G CA 0.422 45.458 45.100 -0.107 0.000 0.762 138 G HN 0.795 nan 8.290 nan 0.000 0.511 139 N N -0.997 117.695 118.700 -0.013 0.000 2.443 139 N HA 0.427 5.168 4.740 0.002 0.000 0.295 139 N C -0.290 175.235 175.510 0.024 0.000 1.076 139 N CA -0.848 52.224 53.050 0.038 0.000 0.919 139 N CB 0.990 39.505 38.487 0.047 0.000 1.176 139 N HN 0.214 nan 8.380 nan 0.000 0.487 140 Y N 2.855 123.152 120.300 -0.005 0.000 2.729 140 Y HA 0.025 4.576 4.550 0.001 0.000 0.331 140 Y C -0.469 175.425 175.900 -0.010 0.000 1.208 140 Y CA 0.612 58.706 58.100 -0.011 0.000 1.521 140 Y CB 0.190 38.648 38.460 -0.002 0.000 1.233 140 Y HN 0.382 nan 8.280 nan 0.000 0.539 141 M N 4.945 124.101 119.600 -0.740 0.000 2.690 141 M HA 0.297 4.778 4.480 0.002 0.000 0.302 141 M C -1.181 174.714 176.300 -0.676 0.000 1.234 141 M CA -0.959 54.049 55.300 -0.487 0.000 0.853 141 M CB 2.320 34.765 32.600 -0.258 0.000 1.748 141 M HN 0.694 nan 8.290 nan 0.000 0.469 142 N N 1.444 119.971 118.700 -0.288 0.000 2.581 142 N HA 0.501 5.242 4.740 0.002 0.000 0.279 142 N C -2.068 173.397 175.510 -0.074 0.000 1.124 142 N CA -0.293 52.663 53.050 -0.155 0.000 0.833 142 N CB 0.914 39.397 38.487 -0.007 0.000 1.338 142 N HN 0.552 nan 8.380 nan 0.000 0.533 143 I N 1.612 122.147 120.570 -0.058 0.000 2.328 143 I HA 0.316 4.487 4.170 0.002 0.000 0.287 143 I C -0.490 175.630 176.117 0.005 0.000 1.012 143 I CA -0.921 60.365 61.300 -0.023 0.000 1.195 143 I CB 1.161 39.152 38.000 -0.015 0.000 1.350 143 I HN 0.308 nan 8.210 nan 0.000 0.464 144 D N 6.626 127.028 120.400 0.002 0.000 2.343 144 D HA 0.284 4.925 4.640 0.002 0.000 0.255 144 D C -0.290 176.019 176.300 0.014 0.000 1.187 144 D CA 0.209 54.215 54.000 0.010 0.000 0.875 144 D CB 1.783 42.586 40.800 0.006 0.000 1.136 144 D HN 0.093 nan 8.370 nan 0.000 0.469 145 V N 2.398 122.328 119.914 0.026 0.000 2.656 145 V HA 0.313 4.434 4.120 0.002 0.000 0.307 145 V C 0.279 176.389 176.094 0.026 0.000 1.051 145 V CA -0.777 61.544 62.300 0.034 0.000 0.893 145 V CB 2.293 34.159 31.823 0.072 0.000 0.999 145 V HN 0.429 nan 8.190 nan 0.000 0.426 146 T N 4.233 118.799 114.554 0.020 0.000 2.910 146 T HA 0.273 4.624 4.350 0.002 0.000 0.323 146 T C 0.146 174.859 174.700 0.022 0.000 1.091 146 T CA -0.376 61.734 62.100 0.016 0.000 0.960 146 T CB -0.371 68.502 68.868 0.008 0.000 1.024 146 T HN 0.560 nan 8.240 nan 0.000 0.509 147 N N 3.470 122.184 118.700 0.022 0.000 2.431 147 N HA 0.030 4.771 4.740 0.002 0.000 0.265 147 N C -0.423 175.092 175.510 0.008 0.000 1.184 147 N CA -0.123 52.939 53.050 0.020 0.000 0.943 147 N CB 1.012 39.510 38.487 0.018 0.000 1.080 147 N HN 0.551 nan 8.380 nan 0.000 0.477 148 D N 2.166 122.568 120.400 0.003 0.000 2.524 148 D HA 0.368 5.009 4.640 0.002 0.000 0.222 148 D C 0.846 177.125 176.300 -0.035 0.000 1.142 148 D CA -0.302 53.695 54.000 -0.005 0.000 0.973 148 D CB -0.222 40.591 40.800 0.022 0.000 1.025 148 D HN 0.758 nan 8.370 nan 0.000 0.519 149 G N 3.487 112.273 108.800 -0.023 0.000 4.399 149 G HA2 -0.065 3.896 3.960 0.002 0.000 0.158 149 G HA3 -0.065 3.896 3.960 0.002 0.000 0.158 149 G C -1.910 172.985 174.900 -0.010 0.000 1.911 149 G CA -0.461 44.621 45.100 -0.029 0.000 0.926 149 G HN 0.512 nan 8.290 nan 0.000 0.292 150 P HA 0.707 nan 4.420 nan 0.000 0.279 150 P C -1.022 176.286 177.300 0.015 0.000 1.252 150 P CA -0.507 62.594 63.100 0.001 0.000 0.811 150 P CB 2.073 33.776 31.700 0.005 0.000 1.035 151 V N 1.343 121.260 119.914 0.005 0.000 2.349 151 V HA 0.282 4.403 4.120 0.002 0.000 0.284 151 V C -0.309 175.799 176.094 0.022 0.000 1.014 151 V CA -0.298 62.026 62.300 0.040 0.000 0.826 151 V CB 1.434 33.283 31.823 0.044 0.000 1.009 151 V HN 0.616 nan 8.190 nan 0.000 0.431 152 T N 6.525 121.097 114.554 0.030 0.000 2.821 152 T HA 0.527 4.878 4.350 0.002 0.000 0.307 152 T C -0.111 174.608 174.700 0.030 0.000 1.034 152 T CA -0.275 61.844 62.100 0.032 0.000 0.953 152 T CB 0.575 69.457 68.868 0.023 0.000 0.968 152 T HN 0.218 nan 8.240 nan 0.000 0.462 153 I N 3.094 123.681 120.570 0.029 0.000 2.577 153 I HA 0.415 4.586 4.170 0.002 0.000 0.300 153 I C -0.257 175.920 176.117 0.100 0.000 0.990 153 I CA -1.141 60.174 61.300 0.026 0.000 1.283 153 I CB 1.052 39.040 38.000 -0.020 0.000 1.411 153 I HN 0.637 nan 8.210 nan 0.000 0.515 154 Y N 5.264 125.547 120.300 -0.029 0.000 2.386 154 Y HA 0.631 5.182 4.550 0.002 0.000 0.334 154 Y C -1.069 174.833 175.900 0.002 0.000 1.002 154 Y CA -0.665 57.426 58.100 -0.014 0.000 1.068 154 Y CB 1.516 39.959 38.460 -0.028 0.000 1.203 154 Y HN 0.379 nan 8.280 nan 0.000 0.443 155 I N 5.854 126.079 120.570 -0.575 0.000 2.499 155 I HA 0.280 4.451 4.170 0.002 0.000 0.288 155 I C -1.455 174.372 176.117 -0.482 0.000 1.048 155 I CA -0.754 60.370 61.300 -0.294 0.000 1.062 155 I CB 1.927 39.880 38.000 -0.079 0.000 1.238 155 I HN 0.553 nan 8.210 nan 0.000 0.426 156 D N 4.046 124.368 120.400 -0.129 0.000 2.408 156 D HA 0.195 4.836 4.640 0.002 0.000 0.243 156 D C 0.964 177.280 176.300 0.028 0.000 1.075 156 D CA -0.324 53.658 54.000 -0.030 0.000 0.832 156 D CB 2.020 42.932 40.800 0.187 0.000 1.162 156 D HN 0.678 nan 8.370 nan 0.000 0.515 157 T N 1.038 115.589 114.554 -0.005 0.000 3.035 157 T HA -0.121 4.230 4.350 0.002 0.000 0.268 157 T C 1.219 175.952 174.700 0.055 0.000 1.109 157 T CA 0.774 62.865 62.100 -0.016 0.000 1.119 157 T CB -0.208 68.662 68.868 0.003 0.000 0.900 157 T HN 0.374 nan 8.240 nan 0.000 0.503 158 H N 1.561 120.623 119.070 -0.013 0.000 2.572 158 H HA 0.343 4.900 4.556 0.002 0.000 0.278 158 H C -0.025 175.288 175.328 -0.024 0.000 1.050 158 H CA -0.577 55.447 56.048 -0.040 0.000 1.168 158 H CB -0.408 29.318 29.762 -0.058 0.000 1.316 158 H HN 0.506 nan 8.280 nan 0.000 0.610 159 D N 0.000 120.450 120.400 0.084 0.000 6.856 159 D HA 0.000 4.641 4.640 0.002 0.000 0.175 159 D CA 0.000 54.027 54.000 0.044 0.000 0.868 159 D CB 0.000 40.839 40.800 0.065 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683