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 2aqn_1_B DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEK EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.576 177.584 -0.013 0.000 1.274 32 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 32 A CB 0.000 19.001 19.000 0.002 0.000 0.831 33 S N 0.595 116.285 115.700 -0.017 0.000 2.587 33 S HA 0.827 5.297 4.470 -0.001 0.000 0.269 33 S C -1.275 173.308 174.600 -0.029 0.000 1.154 33 S CA -0.695 57.487 58.200 -0.030 0.000 0.824 33 S CB 0.919 64.104 63.200 -0.025 0.000 1.118 33 S HN 1.141 nan 8.310 nan 0.000 0.462 34 I N 1.227 121.772 120.570 -0.042 0.000 2.418 34 I HA 0.440 4.610 4.170 -0.001 0.000 0.287 34 I C -0.262 175.843 176.117 -0.020 0.000 1.008 34 I CA -0.336 60.946 61.300 -0.031 0.000 1.104 34 I CB 1.889 39.867 38.000 -0.036 0.000 1.264 34 I HN 0.799 nan 8.210 nan 0.000 0.438 35 E N 6.330 126.526 120.200 -0.007 0.000 2.115 35 E HA 0.398 4.747 4.350 -0.001 0.000 0.282 35 E C -1.354 175.254 176.600 0.014 0.000 0.987 35 E CA -0.572 55.831 56.400 0.006 0.000 0.797 35 E CB 1.335 31.038 29.700 0.005 0.000 1.086 35 E HN 0.359 nan 8.360 nan 0.000 0.397 36 V N 5.982 125.916 119.914 0.033 0.000 2.383 36 V HA 0.198 4.318 4.120 -0.001 0.000 0.275 36 V C 0.244 176.361 176.094 0.038 0.000 1.036 36 V CA -0.733 61.592 62.300 0.041 0.000 0.889 36 V CB 1.227 33.096 31.823 0.076 0.000 0.985 36 V HN 0.606 nan 8.190 nan 0.000 0.459 37 K N 3.768 124.181 120.400 0.020 0.000 2.339 37 K HA 0.451 4.771 4.320 -0.001 0.000 0.286 37 K C -0.707 175.901 176.600 0.013 0.000 1.050 37 K CA -0.227 56.068 56.287 0.013 0.000 0.956 37 K CB 1.564 34.065 32.500 0.003 0.000 0.990 37 K HN 0.445 nan 8.250 nan 0.000 0.475 38 V N 3.737 123.658 119.914 0.012 0.000 2.513 38 V HA 0.261 4.380 4.120 -0.001 0.000 0.299 38 V C -0.234 175.851 176.094 -0.015 0.000 1.035 38 V CA -0.818 61.485 62.300 0.005 0.000 0.889 38 V CB 1.703 33.536 31.823 0.017 0.000 0.988 38 V HN 0.714 nan 8.190 nan 0.000 0.440 39 Q N 2.177 121.961 119.800 -0.026 0.000 2.375 39 Q HA 0.436 4.776 4.340 -0.001 0.000 0.271 39 Q C -0.833 175.137 176.000 -0.050 0.000 1.074 39 Q CA -0.679 55.103 55.803 -0.035 0.000 0.808 39 Q CB 2.905 31.625 28.738 -0.031 0.000 1.327 39 Q HN 0.761 nan 8.270 nan 0.000 0.441 40 Q N 2.560 122.328 119.800 -0.054 0.000 2.313 40 Q HA 0.185 4.525 4.340 -0.001 0.000 0.266 40 Q C -1.108 174.859 176.000 -0.055 0.000 0.989 40 Q CA -0.077 55.688 55.803 -0.063 0.000 0.890 40 Q CB 0.545 29.246 28.738 -0.061 0.000 1.200 40 Q HN 0.552 nan 8.270 nan 0.000 0.396 41 L N 4.058 125.244 121.223 -0.062 0.000 2.319 41 L HA 0.276 4.616 4.340 -0.001 0.000 0.280 41 L C -0.260 176.585 176.870 -0.043 0.000 1.099 41 L CA -0.178 54.629 54.840 -0.054 0.000 0.828 41 L CB 0.733 42.752 42.059 -0.067 0.000 1.150 41 L HN 0.675 nan 8.230 nan 0.000 0.442 42 D N 5.406 125.786 120.400 -0.034 0.000 2.336 42 D HA 0.261 4.901 4.640 -0.001 0.000 0.248 42 D C -2.071 174.215 176.300 -0.022 0.000 1.326 42 D CA -1.634 52.350 54.000 -0.027 0.000 0.973 42 D CB 2.022 42.807 40.800 -0.025 0.000 1.255 42 D HN 0.106 nan 8.370 nan 0.000 0.558 43 P HA -0.023 nan 4.420 nan 0.000 0.230 43 P C 1.309 178.601 177.300 -0.013 0.000 1.158 43 P CA 0.271 63.361 63.100 -0.017 0.000 0.769 43 P CB 0.682 32.373 31.700 -0.015 0.000 0.807 44 V N -0.256 119.650 119.914 -0.013 0.000 2.341 44 V HA -0.030 4.090 4.120 -0.001 0.000 0.240 44 V C 1.402 177.490 176.094 -0.011 0.000 1.035 44 V CA 1.822 64.115 62.300 -0.011 0.000 1.033 44 V CB -1.036 30.781 31.823 -0.010 0.000 0.678 44 V HN 0.085 nan 8.190 nan 0.000 0.464 45 N N -0.540 118.153 118.700 -0.012 0.000 2.187 45 N HA 0.463 5.202 4.740 -0.001 0.000 0.212 45 N C 0.227 175.729 175.510 -0.014 0.000 1.152 45 N CA 0.628 53.671 53.050 -0.012 0.000 0.872 45 N CB 1.326 39.806 38.487 -0.012 0.000 1.025 45 N HN 0.555 nan 8.380 nan 0.000 0.514 46 G N 0.730 109.521 108.800 -0.016 0.000 2.674 46 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.686 46 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.686 46 G C -1.231 173.657 174.900 -0.020 0.000 1.195 46 G CA -1.081 44.009 45.100 -0.017 0.000 0.776 46 G HN 0.047 nan 8.290 nan 0.000 0.654 47 N N 0.895 119.581 118.700 -0.022 0.000 2.416 47 N HA 0.366 5.106 4.740 -0.001 0.000 0.246 47 N C 0.105 175.600 175.510 -0.025 0.000 1.260 47 N CA 0.255 53.289 53.050 -0.027 0.000 0.897 47 N CB 0.600 39.070 38.487 -0.028 0.000 1.110 47 N HN 0.515 nan 8.380 nan 0.000 0.439 48 K N 1.276 121.659 120.400 -0.029 0.000 2.397 48 K HA 0.255 4.574 4.320 -0.001 0.000 0.253 48 K C -1.165 175.418 176.600 -0.028 0.000 0.932 48 K CA -0.753 55.518 56.287 -0.027 0.000 0.795 48 K CB 1.626 34.109 32.500 -0.028 0.000 1.159 48 K HN 0.377 nan 8.250 nan 0.000 0.424 49 D N 1.763 122.150 120.400 -0.023 0.000 2.487 49 D HA -0.017 4.623 4.640 -0.001 0.000 0.243 49 D C 1.073 177.357 176.300 -0.026 0.000 1.154 49 D CA 0.253 54.240 54.000 -0.021 0.000 0.876 49 D CB 0.780 41.570 40.800 -0.016 0.000 1.161 49 D HN 0.320 nan 8.370 nan 0.000 0.478 50 V N -0.152 119.745 119.914 -0.028 0.000 3.330 50 V HA 0.618 4.737 4.120 -0.001 0.000 0.309 50 V C 0.848 176.926 176.094 -0.027 0.000 1.481 50 V CA 0.510 62.789 62.300 -0.034 0.000 1.068 50 V CB 0.031 31.823 31.823 -0.051 0.000 0.935 50 V HN 0.740 nan 8.190 nan 0.000 0.453 51 G N 1.093 109.883 108.800 -0.016 0.000 2.295 51 G HA2 0.275 4.235 3.960 -0.001 0.000 0.195 51 G HA3 0.275 4.235 3.960 -0.001 0.000 0.195 51 G C -0.195 174.707 174.900 0.004 0.000 1.269 51 G CA 0.362 45.458 45.100 -0.007 0.000 1.170 51 G HN 1.471 nan 8.290 nan 0.000 0.511 52 T N -2.974 111.588 114.554 0.014 0.000 2.883 52 T HA 0.758 5.108 4.350 -0.001 0.000 0.296 52 T C -1.050 173.684 174.700 0.057 0.000 1.117 52 T CA -0.290 61.829 62.100 0.032 0.000 1.006 52 T CB 2.170 71.054 68.868 0.027 0.000 1.191 52 T HN 1.519 nan 8.240 nan 0.000 0.508 53 V N 1.602 121.572 119.914 0.094 0.000 2.483 53 V HA 0.559 4.678 4.120 -0.001 0.000 0.297 53 V C -0.149 176.014 176.094 0.115 0.000 1.027 53 V CA -0.667 61.726 62.300 0.154 0.000 0.855 53 V CB 1.913 33.918 31.823 0.303 0.000 0.995 53 V HN 1.153 nan 8.190 nan 0.000 0.424 54 T N 6.400 121.004 114.554 0.083 0.000 2.749 54 T HA 0.621 4.971 4.350 -0.001 0.000 0.287 54 T C -0.142 174.531 174.700 -0.046 0.000 0.970 54 T CA -0.107 62.005 62.100 0.020 0.000 0.980 54 T CB 0.662 69.538 68.868 0.014 0.000 0.924 54 T HN 0.405 nan 8.240 nan 0.000 0.456 55 I N 4.123 124.612 120.570 -0.135 0.000 2.336 55 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 55 I C 0.792 176.789 176.117 -0.200 0.000 0.991 55 I CA -0.672 60.429 61.300 -0.332 0.000 1.227 55 I CB 1.189 38.914 38.000 -0.458 0.000 1.366 55 I HN 0.638 nan 8.210 nan 0.000 0.466 56 T N 1.215 115.658 114.554 -0.185 0.000 2.907 56 T HA 0.508 4.857 4.350 -0.001 0.000 0.290 56 T C -0.540 174.107 174.700 -0.087 0.000 1.066 56 T CA -1.063 60.980 62.100 -0.096 0.000 1.012 56 T CB 1.890 70.731 68.868 -0.045 0.000 1.184 56 T HN 0.473 nan 8.240 nan 0.000 0.522 57 E N 1.062 121.235 120.200 -0.045 0.000 2.197 57 E HA 0.529 4.879 4.350 -0.001 0.000 0.281 57 E C -0.070 176.525 176.600 -0.008 0.000 0.995 57 E CA -0.717 55.665 56.400 -0.030 0.000 0.808 57 E CB 1.403 31.090 29.700 -0.021 0.000 1.093 57 E HN 0.765 nan 8.360 nan 0.000 0.394 58 S N 1.721 117.426 115.700 0.007 0.000 2.759 58 S HA 0.242 4.712 4.470 -0.001 0.000 0.310 58 S C 0.457 175.041 174.600 -0.027 0.000 1.123 58 S CA -0.780 57.439 58.200 0.031 0.000 0.959 58 S CB 1.133 64.398 63.200 0.107 0.000 1.172 58 S HN 0.553 nan 8.310 nan 0.000 0.539 59 N N -0.846 117.815 118.700 -0.066 0.000 2.573 59 N HA 0.078 4.817 4.740 -0.001 0.000 0.187 59 N C -0.209 174.932 175.510 -0.616 0.000 1.107 59 N CA 0.772 53.632 53.050 -0.317 0.000 0.918 59 N CB -0.189 38.080 38.487 -0.365 0.000 0.966 59 N HN 0.592 nan 8.380 nan 0.000 0.448 60 Y N -0.772 119.533 120.300 0.008 0.000 2.588 60 Y HA 0.384 4.934 4.550 -0.001 0.000 0.247 60 Y C 1.048 176.966 175.900 0.030 0.000 1.157 60 Y CA -0.222 57.889 58.100 0.018 0.000 1.215 60 Y CB 1.088 39.564 38.460 0.027 0.000 1.245 60 Y HN -0.059 nan 8.280 nan 0.000 0.534 61 G N -0.048 108.801 108.800 0.082 0.000 2.343 61 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.465 61 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.465 61 G C -1.399 173.551 174.900 0.083 0.000 1.282 61 G CA -1.259 43.886 45.100 0.075 0.000 0.996 61 G HN -0.008 nan 8.290 nan 0.000 0.521 62 L N -0.044 121.241 121.223 0.104 0.000 2.397 62 L HA 0.505 4.845 4.340 -0.001 0.000 0.271 62 L C 0.476 177.402 176.870 0.095 0.000 1.148 62 L CA -0.696 54.166 54.840 0.037 0.000 0.825 62 L CB 1.126 43.187 42.059 0.003 0.000 1.117 62 L HN 0.390 nan 8.230 nan 0.000 0.456 63 V N 3.376 123.276 119.914 -0.023 0.000 2.459 63 V HA 0.341 4.461 4.120 -0.001 0.000 0.295 63 V C -0.483 175.566 176.094 -0.076 0.000 1.029 63 V CA -0.403 61.948 62.300 0.084 0.000 0.874 63 V CB 1.514 33.384 31.823 0.078 0.000 0.985 63 V HN 0.344 nan 8.190 nan 0.000 0.438 64 F N 2.204 122.245 119.950 0.152 0.000 2.332 64 F HA 0.460 4.987 4.527 -0.000 0.000 0.368 64 F C 0.751 176.655 175.800 0.173 0.000 1.110 64 F CA -0.408 57.709 58.000 0.195 0.000 1.087 64 F CB 1.558 40.756 39.000 0.329 0.000 1.235 64 F HN 0.328 nan 8.300 nan 0.000 0.470 65 T N 5.767 120.447 114.554 0.210 0.000 2.801 65 T HA 0.324 4.674 4.350 -0.001 0.000 0.306 65 T C -2.561 172.212 174.700 0.121 0.000 1.020 65 T CA -1.517 60.668 62.100 0.142 0.000 0.948 65 T CB 0.963 69.879 68.868 0.081 0.000 0.962 65 T HN 0.173 nan 8.240 nan 0.000 0.465 66 P HA 0.402 nan 4.420 nan 0.000 0.277 66 P C -0.766 176.549 177.300 0.026 0.000 1.240 66 P CA -0.359 62.768 63.100 0.045 0.000 0.798 66 P CB 0.918 32.596 31.700 -0.036 0.000 0.979 67 D N 1.980 122.391 120.400 0.017 0.000 2.517 67 D HA 0.357 4.997 4.640 -0.001 0.000 0.263 67 D C -1.056 175.242 176.300 -0.005 0.000 1.233 67 D CA -0.134 53.871 54.000 0.008 0.000 0.849 67 D CB -0.374 40.434 40.800 0.013 0.000 1.261 67 D HN 0.180 nan 8.370 nan 0.000 0.516 68 L N 1.586 122.797 121.223 -0.020 0.000 2.319 68 L HA 0.656 4.996 4.340 -0.001 0.000 0.267 68 L C 0.036 176.886 176.870 -0.034 0.000 1.011 68 L CA -0.828 53.991 54.840 -0.034 0.000 0.818 68 L CB 2.075 44.096 42.059 -0.063 0.000 1.316 68 L HN 0.262 nan 8.230 nan 0.000 0.432 69 Q N -0.222 119.555 119.800 -0.039 0.000 2.534 69 Q HA 0.584 4.923 4.340 -0.001 0.000 0.290 69 Q C 0.100 176.073 176.000 -0.046 0.000 0.991 69 Q CA -0.350 55.432 55.803 -0.036 0.000 0.783 69 Q CB 2.015 30.739 28.738 -0.024 0.000 1.470 69 Q HN 0.749 nan 8.270 nan 0.000 0.406 70 G N 0.212 108.986 108.800 -0.044 0.000 2.148 70 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.254 70 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.254 70 G C -0.315 174.546 174.900 -0.064 0.000 0.981 70 G CA 0.476 45.547 45.100 -0.048 0.000 0.670 70 G HN 0.409 nan 8.290 nan 0.000 0.528 71 L N 1.098 122.275 121.223 -0.077 0.000 2.352 71 L HA 0.620 4.960 4.340 -0.001 0.000 0.269 71 L C 1.314 178.146 176.870 -0.063 0.000 1.034 71 L CA -0.468 54.306 54.840 -0.109 0.000 0.806 71 L CB 1.573 43.522 42.059 -0.183 0.000 1.244 71 L HN 0.352 nan 8.230 nan 0.000 0.447 72 S N -0.179 115.499 115.700 -0.037 0.000 2.549 72 S HA 0.110 4.580 4.470 -0.001 0.000 0.283 72 S C -0.137 174.564 174.600 0.168 0.000 1.320 72 S CA -0.879 57.355 58.200 0.057 0.000 1.058 72 S CB 0.414 63.678 63.200 0.106 0.000 0.882 72 S HN 0.632 nan 8.310 nan 0.000 0.498 73 E N 1.934 122.174 120.200 0.067 0.000 2.418 73 E HA 0.481 4.831 4.350 -0.001 0.000 0.261 73 E C 0.623 177.266 176.600 0.072 0.000 1.070 73 E CA -0.486 55.955 56.400 0.069 0.000 0.931 73 E CB -0.031 29.674 29.700 0.008 0.000 0.954 73 E HN 1.187 nan 8.360 nan 0.000 0.439 74 G N 0.962 109.779 108.800 0.028 0.000 2.331 74 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.402 74 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.402 74 G C -1.083 173.717 174.900 -0.166 0.000 1.275 74 G CA -0.723 44.314 45.100 -0.105 0.000 1.003 74 G HN 0.514 nan 8.290 nan 0.000 0.500 75 L N 1.442 122.531 121.223 -0.224 0.000 2.331 75 L HA 0.529 4.868 4.340 -0.001 0.000 0.278 75 L C 0.129 176.771 176.870 -0.380 0.000 1.106 75 L CA -0.639 54.096 54.840 -0.175 0.000 0.824 75 L CB 0.988 43.001 42.059 -0.078 0.000 1.142 75 L HN 0.523 nan 8.230 nan 0.000 0.443 76 H N 1.951 121.010 119.070 -0.019 0.000 2.589 76 H HA 0.254 4.810 4.556 -0.000 0.000 0.351 76 H C 0.062 175.388 175.328 -0.002 0.000 1.074 76 H CA -0.704 55.338 56.048 -0.011 0.000 1.203 76 H CB 2.016 31.756 29.762 -0.038 0.000 1.558 76 H HN 0.743 nan 8.280 nan 0.000 0.522 77 G N 1.749 110.619 108.800 0.116 0.000 2.414 77 G HA2 0.152 4.112 3.960 -0.001 0.000 0.236 77 G HA3 0.152 4.112 3.960 -0.001 0.000 0.236 77 G C -0.953 173.911 174.900 -0.060 0.000 1.293 77 G CA 0.195 45.294 45.100 -0.003 0.000 0.869 77 G HN 0.361 nan 8.290 nan 0.000 0.556 78 F N 2.791 122.401 119.950 -0.566 0.000 2.745 78 F HA 0.476 5.002 4.527 -0.001 0.000 0.343 78 F C -0.611 174.910 175.800 -0.465 0.000 1.196 78 F CA -1.231 56.529 58.000 -0.400 0.000 1.021 78 F CB 1.043 39.945 39.000 -0.164 0.000 1.297 78 F HN 0.659 nan 8.300 nan 0.000 0.486 79 H N 4.726 123.750 119.070 -0.077 0.000 2.961 79 H HA 0.587 5.143 4.556 -0.000 0.000 0.371 79 H C -0.795 174.447 175.328 -0.143 0.000 1.190 79 H CA -1.116 54.808 56.048 -0.206 0.000 1.138 79 H CB 2.072 31.613 29.762 -0.368 0.000 1.816 79 H HN 0.365 nan 8.280 nan 0.000 0.551 80 I N 2.860 123.416 120.570 -0.024 0.000 2.416 80 I HA 0.110 4.280 4.170 -0.001 0.000 0.288 80 I C 0.285 176.490 176.117 0.147 0.000 1.051 80 I CA -0.007 61.325 61.300 0.053 0.000 1.375 80 I CB 0.289 38.321 38.000 0.053 0.000 1.407 80 I HN 0.484 nan 8.210 nan 0.000 0.516 81 H N 4.991 124.079 119.070 0.029 0.000 2.544 81 H HA 0.140 4.695 4.556 -0.000 0.000 0.342 81 H C 0.539 175.921 175.328 0.089 0.000 1.185 81 H CA -0.563 55.538 56.048 0.089 0.000 1.264 81 H CB 1.879 31.694 29.762 0.089 0.000 1.607 81 H HN 0.658 nan 8.280 nan 0.000 0.550 82 E N 1.215 121.557 120.200 0.237 0.000 2.072 82 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 82 E C -0.275 176.474 176.600 0.249 0.000 0.985 82 E CA 0.664 57.219 56.400 0.259 0.000 0.801 82 E CB 0.157 30.013 29.700 0.260 0.000 0.750 82 E HN 0.368 nan 8.360 nan 0.000 0.452 83 N N 2.234 121.029 118.700 0.158 0.000 2.473 83 N HA 0.182 4.921 4.740 -0.001 0.000 0.291 83 N C -2.392 173.133 175.510 0.024 0.000 1.083 83 N CA -2.255 50.839 53.050 0.073 0.000 0.951 83 N CB 1.236 39.759 38.487 0.060 0.000 1.164 83 N HN 0.057 nan 8.380 nan 0.000 0.480 84 P HA 0.110 nan 4.420 nan 0.000 0.225 84 P C -0.827 176.453 177.300 -0.034 0.000 1.813 84 P CA 0.001 63.067 63.100 -0.058 0.000 1.013 84 P CB 0.009 31.640 31.700 -0.115 0.000 1.961 85 S N 0.684 116.374 115.700 -0.017 0.000 2.543 85 S HA 0.342 4.812 4.470 -0.001 0.000 0.271 85 S C 0.107 174.693 174.600 -0.023 0.000 1.148 85 S CA -0.416 57.774 58.200 -0.017 0.000 0.914 85 S CB 0.679 63.875 63.200 -0.008 0.000 1.096 85 S HN 0.242 nan 8.310 nan 0.000 0.471 86 c N 3.276 121.858 118.600 -0.032 0.000 3.000 86 c HA 0.415 4.985 4.570 -0.001 0.000 0.286 86 c C 0.619 174.685 174.090 -0.040 0.000 1.343 86 c CA -0.488 55.813 56.329 -0.047 0.000 1.742 86 c CB -1.262 41.219 42.510 -0.048 0.000 2.200 86 c HN 0.722 nan 8.230 nan 0.000 0.621 87 E N 3.108 123.292 120.200 -0.027 0.000 2.392 87 E HA 0.217 4.566 4.350 -0.001 0.000 0.259 87 E C -2.173 174.415 176.600 -0.020 0.000 1.108 87 E CA -1.266 55.121 56.400 -0.021 0.000 0.916 87 E CB 0.375 30.067 29.700 -0.014 0.000 0.989 87 E HN 0.257 nan 8.360 nan 0.000 0.432 88 P HA 0.226 nan 4.420 nan 0.000 0.278 88 P C -0.750 176.547 177.300 -0.005 0.000 1.266 88 P CA -0.369 62.723 63.100 -0.013 0.000 0.807 88 P CB 1.136 32.828 31.700 -0.014 0.000 1.094 89 K N 0.330 120.730 120.400 -0.000 0.000 2.498 89 K HA 0.239 4.559 4.320 -0.001 0.000 0.254 89 K C -0.570 176.033 176.600 0.005 0.000 0.933 89 K CA -0.564 55.726 56.287 0.005 0.000 0.806 89 K CB 1.834 34.340 32.500 0.010 0.000 1.301 89 K HN 0.330 nan 8.250 nan 0.000 0.432 90 E N 2.929 123.132 120.200 0.005 0.000 2.376 90 E HA -0.004 4.346 4.350 -0.001 0.000 0.266 90 E C -0.810 175.794 176.600 0.007 0.000 1.009 90 E CA 0.390 56.793 56.400 0.005 0.000 0.902 90 E CB 1.091 30.793 29.700 0.003 0.000 0.972 90 E HN 0.351 nan 8.360 nan 0.000 0.439 91 K N 3.449 123.854 120.400 0.008 0.000 2.656 91 K HA 0.126 4.445 4.320 -0.001 0.000 0.241 91 K C -1.050 175.554 176.600 0.007 0.000 0.967 91 K CA -0.331 55.961 56.287 0.009 0.000 0.946 91 K CB 0.560 33.067 32.500 0.012 0.000 1.164 91 K HN 0.437 nan 8.250 nan 0.000 0.459 92 E N 2.747 122.950 120.200 0.006 0.000 2.287 92 E HA -0.227 4.123 4.350 -0.001 0.000 0.229 92 E C 0.587 177.189 176.600 0.004 0.000 1.194 92 E CA 0.933 57.336 56.400 0.005 0.000 0.704 92 E CB -1.517 28.186 29.700 0.005 0.000 1.216 92 E HN 1.179 nan 8.360 nan 0.000 0.381 93 G N 0.144 108.946 108.800 0.003 0.000 2.205 93 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.261 93 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.261 93 G C 0.263 175.164 174.900 0.002 0.000 0.980 93 G CA 0.765 45.866 45.100 0.003 0.000 0.632 93 G HN 0.422 nan 8.290 nan 0.000 0.533 94 K N 0.281 120.683 120.400 0.003 0.000 2.206 94 K HA 0.653 4.973 4.320 -0.001 0.000 0.264 94 K C -0.311 176.290 176.600 0.002 0.000 0.967 94 K CA -1.155 55.133 56.287 0.002 0.000 0.844 94 K CB 1.010 33.512 32.500 0.004 0.000 1.099 94 K HN 0.147 nan 8.250 nan 0.000 0.441 95 L N 4.483 125.706 121.223 0.000 0.000 2.363 95 L HA 0.208 4.548 4.340 -0.001 0.000 0.286 95 L C -0.928 175.941 176.870 -0.002 0.000 1.106 95 L CA 0.685 55.524 54.840 -0.001 0.000 0.859 95 L CB 0.462 42.519 42.059 -0.004 0.000 1.223 95 L HN 0.606 nan 8.230 nan 0.000 0.446 96 T N 5.146 119.700 114.554 -0.000 0.000 2.744 96 T HA 0.588 4.938 4.350 -0.001 0.000 0.291 96 T C 0.309 175.005 174.700 -0.007 0.000 0.957 96 T CA -0.215 61.885 62.100 0.000 0.000 1.002 96 T CB 1.024 69.897 68.868 0.008 0.000 0.919 96 T HN 0.816 nan 8.240 nan 0.000 0.468 97 A N 2.498 125.309 122.820 -0.015 0.000 2.566 97 A HA 0.476 4.796 4.320 -0.001 0.000 0.245 97 A C 1.642 179.201 177.584 -0.043 0.000 1.056 97 A CA 0.392 52.410 52.037 -0.031 0.000 0.757 97 A CB -0.854 18.122 19.000 -0.038 0.000 0.979 97 A HN 1.605 nan 8.150 nan 0.000 0.508 98 G N 1.284 110.053 108.800 -0.052 0.000 2.175 98 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.265 98 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.265 98 G C 0.719 175.591 174.900 -0.046 0.000 0.979 98 G CA 0.376 45.431 45.100 -0.075 0.000 0.663 98 G HN 0.809 nan 8.290 nan 0.000 0.533 99 L N 0.974 122.190 121.223 -0.012 0.000 2.362 99 L HA 0.080 4.420 4.340 -0.001 0.000 0.219 99 L C 2.752 179.639 176.870 0.028 0.000 1.134 99 L CA 2.302 57.154 54.840 0.020 0.000 0.807 99 L CB -1.327 40.747 42.059 0.024 0.000 0.927 99 L HN 0.388 nan 8.230 nan 0.000 0.447 100 G N -0.909 107.898 108.800 0.010 0.000 2.498 100 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.219 100 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.219 100 G C 1.563 176.481 174.900 0.030 0.000 1.119 100 G CA 0.679 45.789 45.100 0.016 0.000 0.766 100 G HN 0.481 nan 8.290 nan 0.000 0.552 101 A N -0.226 122.612 122.820 0.030 0.000 2.168 101 A HA 0.483 4.803 4.320 -0.001 0.000 0.215 101 A C 1.820 179.499 177.584 0.157 0.000 1.152 101 A CA 1.406 53.482 52.037 0.065 0.000 0.716 101 A CB -0.585 18.412 19.000 -0.005 0.000 0.794 101 A HN 1.692 nan 8.150 nan 0.000 0.465 102 G N -1.766 107.124 108.800 0.150 0.000 2.598 102 G HA2 0.166 4.126 3.960 -0.001 0.000 0.244 102 G HA3 0.166 4.126 3.960 -0.001 0.000 0.244 102 G C 0.558 175.622 174.900 0.273 0.000 1.302 102 G CA -0.193 45.005 45.100 0.163 0.000 0.903 102 G HN 1.413 nan 8.290 nan 0.000 0.575 103 G N -1.959 106.926 108.800 0.142 0.000 2.543 103 G HA2 0.572 4.532 3.960 -0.001 0.000 0.290 103 G HA3 0.572 4.532 3.960 -0.001 0.000 0.290 103 G C 0.083 174.901 174.900 -0.137 0.000 1.310 103 G CA -0.040 45.075 45.100 0.025 0.000 1.025 103 G HN 0.882 nan 8.290 nan 0.000 0.502 104 H N -1.123 117.592 119.070 -0.591 0.000 2.928 104 H HA -0.014 4.541 4.556 -0.000 0.000 0.338 104 H C -0.383 174.742 175.328 -0.340 0.000 1.047 104 H CA -0.576 55.065 56.048 -0.679 0.000 1.435 104 H CB 0.914 30.163 29.762 -0.857 0.000 1.428 104 H HN 0.468 nan 8.280 nan 0.000 0.590 105 W N 4.497 125.651 121.300 -0.244 0.000 2.322 105 W HA -0.009 4.651 4.660 -0.000 0.000 0.328 105 W C -0.256 176.183 176.519 -0.133 0.000 1.395 105 W CA -0.277 56.957 57.345 -0.186 0.000 1.267 105 W CB 0.058 29.365 29.460 -0.255 0.000 1.259 105 W HN 0.571 nan 8.180 nan 0.000 0.560 106 D N 7.806 128.019 120.400 -0.312 0.000 2.968 106 D HA 0.195 4.835 4.640 -0.001 0.000 0.301 106 D C -1.439 174.684 176.300 -0.295 0.000 1.226 106 D CA -1.092 52.740 54.000 -0.281 0.000 0.746 106 D CB 0.692 41.460 40.800 -0.053 0.000 1.278 106 D HN 0.156 nan 8.370 nan 0.000 0.544 107 P HA -0.056 nan 4.420 nan 0.000 0.226 107 P C 0.600 177.795 177.300 -0.176 0.000 1.153 107 P CA 0.537 63.469 63.100 -0.279 0.000 0.777 107 P CB 0.392 31.886 31.700 -0.343 0.000 0.794 108 K N -0.665 119.613 120.400 -0.204 0.000 2.374 108 K HA 0.293 4.613 4.320 -0.001 0.000 0.196 108 K C 0.935 177.488 176.600 -0.079 0.000 1.023 108 K CA 0.375 56.590 56.287 -0.120 0.000 1.103 108 K CB -0.196 32.228 32.500 -0.128 0.000 0.848 108 K HN 0.050 nan 8.250 nan 0.000 0.528 109 G N 1.635 110.393 108.800 -0.070 0.000 2.338 109 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.296 109 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.296 109 G C 0.755 175.635 174.900 -0.032 0.000 1.040 109 G CA 0.289 45.368 45.100 -0.035 0.000 1.004 109 G HN 0.386 nan 8.290 nan 0.000 0.509 110 A N 0.149 122.947 122.820 -0.036 0.000 1.929 110 A HA 0.320 4.640 4.320 -0.001 0.000 0.216 110 A C 1.860 179.408 177.584 -0.061 0.000 1.176 110 A CA 1.936 53.935 52.037 -0.063 0.000 0.628 110 A CB -0.265 18.671 19.000 -0.107 0.000 0.816 110 A HN 1.377 nan 8.150 nan 0.000 0.444 111 K N -1.030 119.372 120.400 0.004 0.000 3.069 111 K HA -0.216 4.104 4.320 -0.001 0.000 0.267 111 K C -0.267 176.300 176.600 -0.055 0.000 1.082 111 K CA 1.191 57.494 56.287 0.027 0.000 0.782 111 K CB -1.868 30.633 32.500 0.003 0.000 1.230 111 K HN 0.978 nan 8.250 nan 0.000 0.488 112 Q N -1.230 118.405 119.800 -0.275 0.000 2.426 112 Q HA 0.381 4.721 4.340 -0.001 0.000 0.278 112 Q C -1.221 174.269 176.000 -0.850 0.000 1.007 112 Q CA -1.226 54.358 55.803 -0.365 0.000 0.850 112 Q CB 1.238 29.853 28.738 -0.204 0.000 1.427 112 Q HN 0.234 nan 8.270 nan 0.000 0.391 113 H N 0.096 118.782 119.070 -0.640 0.000 2.548 113 H HA 0.770 5.326 4.556 -0.001 0.000 0.331 113 H C -0.306 174.834 175.328 -0.314 0.000 1.093 113 H CA 1.306 57.055 56.048 -0.499 0.000 1.367 113 H CB 1.444 31.090 29.762 -0.194 0.000 1.455 113 H HN 0.905 nan 8.280 nan 0.000 0.519 114 G N 2.614 110.876 108.800 -0.897 0.000 2.677 114 G HA2 0.172 4.132 3.960 -0.001 0.000 0.283 114 G HA3 0.172 4.132 3.960 -0.001 0.000 0.283 114 G C -1.554 172.946 174.900 -0.666 0.000 1.221 114 G CA -0.780 43.939 45.100 -0.635 0.000 0.851 114 G HN 0.487 nan 8.290 nan 0.000 0.504 115 Y N 0.619 120.597 120.300 -0.537 0.000 2.300 115 Y HA 0.355 4.904 4.550 -0.001 0.000 0.328 115 Y C -1.185 174.132 175.900 -0.971 0.000 1.270 115 Y CA -1.428 56.047 58.100 -1.041 0.000 1.352 115 Y CB 1.301 38.909 38.460 -1.420 0.000 1.286 115 Y HN 0.205 nan 8.280 nan 0.000 0.536 116 P HA -0.141 nan 4.420 nan 0.000 0.222 116 P C 0.024 177.198 177.300 -0.211 0.000 1.147 116 P CA 1.518 64.340 63.100 -0.462 0.000 0.790 116 P CB -0.056 31.463 31.700 -0.302 0.000 0.780 117 W N -0.922 120.373 121.300 -0.008 0.000 3.223 117 W HA 0.416 5.075 4.660 -0.001 0.000 0.389 117 W C 0.160 176.669 176.519 -0.017 0.000 1.118 117 W CA -0.600 56.734 57.345 -0.019 0.000 1.902 117 W CB -1.024 28.404 29.460 -0.053 0.000 1.094 117 W HN -0.117 nan 8.180 nan 0.000 0.666 118 Q N 1.773 121.538 119.800 -0.059 0.000 2.325 118 Q HA 0.103 4.443 4.340 -0.001 0.000 0.262 118 Q C 0.549 176.528 176.000 -0.036 0.000 0.968 118 Q CA -0.296 55.500 55.803 -0.012 0.000 0.877 118 Q CB 1.334 30.050 28.738 -0.036 0.000 1.253 118 Q HN 0.017 nan 8.270 nan 0.000 0.448 119 D N 2.482 122.878 120.400 -0.007 0.000 2.224 119 D HA -0.114 4.526 4.640 -0.001 0.000 0.205 119 D C 0.150 176.417 176.300 -0.054 0.000 0.965 119 D CA 1.009 54.995 54.000 -0.024 0.000 0.852 119 D CB 0.355 41.152 40.800 -0.005 0.000 0.947 119 D HN 0.661 nan 8.370 nan 0.000 0.494 120 D N -0.065 120.299 120.400 -0.058 0.000 2.722 120 D HA 0.309 4.949 4.640 -0.001 0.000 0.239 120 D C -0.116 176.105 176.300 -0.132 0.000 1.249 120 D CA -0.440 53.511 54.000 -0.080 0.000 0.830 120 D CB -0.086 40.679 40.800 -0.058 0.000 1.025 120 D HN -0.053 nan 8.370 nan 0.000 0.486 121 A N -0.075 122.649 122.820 -0.160 0.000 2.350 121 A HA 0.522 4.841 4.320 -0.001 0.000 0.318 121 A C -0.544 176.920 177.584 -0.201 0.000 1.132 121 A CA -0.897 50.984 52.037 -0.260 0.000 0.811 121 A CB 0.387 19.215 19.000 -0.288 0.000 1.313 121 A HN 0.384 nan 8.150 nan 0.000 0.454 122 H N 0.360 119.350 119.070 -0.133 0.000 3.140 122 H HA -0.026 4.530 4.556 -0.000 0.000 0.316 122 H C 0.971 176.197 175.328 -0.169 0.000 0.986 122 H CA -0.017 55.954 56.048 -0.128 0.000 1.397 122 H CB 0.407 30.158 29.762 -0.018 0.000 1.377 122 H HN 0.536 nan 8.280 nan 0.000 0.585 123 L N 3.693 124.823 121.223 -0.154 0.000 2.265 123 L HA -0.034 4.306 4.340 -0.001 0.000 0.215 123 L C 2.207 179.030 176.870 -0.078 0.000 1.117 123 L CA 1.736 56.433 54.840 -0.238 0.000 0.782 123 L CB -0.459 41.254 42.059 -0.577 0.000 0.914 123 L HN 0.832 nan 8.230 nan 0.000 0.441 124 G N -1.708 107.108 108.800 0.026 0.000 3.026 124 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.208 124 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.208 124 G C -0.018 174.916 174.900 0.057 0.000 1.169 124 G CA -0.220 44.980 45.100 0.166 0.000 0.788 124 G HN 0.288 nan 8.290 nan 0.000 0.533 125 D N 1.145 121.574 120.400 0.048 0.000 2.344 125 D HA 0.299 4.939 4.640 -0.001 0.000 0.253 125 D C 0.552 176.857 176.300 0.008 0.000 1.255 125 D CA 0.250 54.289 54.000 0.065 0.000 0.894 125 D CB 1.322 42.084 40.800 -0.063 0.000 1.067 125 D HN 0.115 nan 8.370 nan 0.000 0.492 126 L N 3.290 124.526 121.223 0.021 0.000 2.358 126 L HA 0.469 4.809 4.340 -0.001 0.000 0.268 126 L C -2.097 174.856 176.870 0.139 0.000 1.032 126 L CA -2.227 52.571 54.840 -0.069 0.000 0.805 126 L CB 0.836 42.629 42.059 -0.444 0.000 1.253 126 L HN 0.028 nan 8.230 nan 0.000 0.452 127 P HA 0.053 nan 4.420 nan 0.000 0.269 127 P C -0.746 176.760 177.300 0.342 0.000 1.209 127 P CA -0.240 63.030 63.100 0.284 0.000 0.776 127 P CB 0.534 32.406 31.700 0.286 0.000 0.876 128 A N 3.315 126.325 122.820 0.315 0.000 2.483 128 A HA 0.173 4.493 4.320 -0.001 0.000 0.238 128 A C 0.052 177.707 177.584 0.119 0.000 1.070 128 A CA -0.016 52.139 52.037 0.197 0.000 0.770 128 A CB -0.538 18.543 19.000 0.134 0.000 1.008 128 A HN 0.536 nan 8.150 nan 0.000 0.497 129 L N 1.606 122.824 121.223 -0.008 0.000 2.334 129 L HA 0.320 4.660 4.340 -0.001 0.000 0.277 129 L C 0.210 177.068 176.870 -0.020 0.000 1.075 129 L CA -0.226 54.525 54.840 -0.149 0.000 0.804 129 L CB 1.567 43.354 42.059 -0.453 0.000 1.174 129 L HN 0.727 nan 8.230 nan 0.000 0.438 130 T N 2.803 117.350 114.554 -0.012 0.000 2.749 130 T HA 0.374 4.724 4.350 -0.001 0.000 0.287 130 T C -0.210 174.508 174.700 0.030 0.000 0.970 130 T CA -0.351 61.765 62.100 0.025 0.000 0.980 130 T CB 1.313 70.199 68.868 0.030 0.000 0.924 130 T HN 0.172 nan 8.240 nan 0.000 0.456 131 V N 5.746 125.708 119.914 0.080 0.000 2.370 131 V HA 0.393 4.513 4.120 -0.001 0.000 0.283 131 V C 0.434 176.563 176.094 0.059 0.000 1.023 131 V CA -0.869 61.471 62.300 0.067 0.000 0.857 131 V CB 1.096 32.984 31.823 0.108 0.000 0.985 131 V HN 0.757 nan 8.190 nan 0.000 0.443 132 L N 2.638 123.888 121.223 0.046 0.000 2.479 132 L HA 0.274 4.614 4.340 -0.001 0.000 0.248 132 L C 1.872 178.790 176.870 0.080 0.000 1.205 132 L CA -0.382 54.498 54.840 0.066 0.000 0.817 132 L CB 0.060 42.155 42.059 0.061 0.000 1.162 132 L HN 0.731 nan 8.230 nan 0.000 0.486 133 H N 0.753 119.831 119.070 0.014 0.000 2.426 133 H HA -0.207 4.348 4.556 -0.001 0.000 0.298 133 H C 1.368 176.703 175.328 0.011 0.000 1.107 133 H CA 2.209 58.264 56.048 0.013 0.000 1.298 133 H CB 0.087 29.854 29.762 0.009 0.000 1.377 133 H HN 0.733 nan 8.280 nan 0.000 0.519 134 D N -1.393 119.045 120.400 0.064 0.000 2.336 134 D HA 0.086 4.726 4.640 -0.001 0.000 0.229 134 D C 1.573 177.859 176.300 -0.024 0.000 1.061 134 D CA 0.688 54.696 54.000 0.015 0.000 0.875 134 D CB -0.497 40.333 40.800 0.051 0.000 0.904 134 D HN 0.529 nan 8.370 nan 0.000 0.525 135 G N -0.029 108.750 108.800 -0.034 0.000 2.157 135 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 135 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 135 G C 0.425 175.309 174.900 -0.026 0.000 0.979 135 G CA 0.547 45.625 45.100 -0.036 0.000 0.650 135 G HN 0.817 nan 8.290 nan 0.000 0.529 136 T N -2.026 112.522 114.554 -0.010 0.000 2.943 136 T HA 0.873 5.222 4.350 -0.001 0.000 0.284 136 T C -0.145 174.549 174.700 -0.011 0.000 1.015 136 T CA 0.264 62.356 62.100 -0.012 0.000 1.042 136 T CB 2.457 71.324 68.868 -0.002 0.000 1.055 136 T HN 1.807 nan 8.240 nan 0.000 0.500 137 A N 1.402 124.208 122.820 -0.024 0.000 2.375 137 A HA 0.677 4.997 4.320 -0.001 0.000 0.295 137 A C 0.619 178.192 177.584 -0.019 0.000 1.066 137 A CA -0.473 51.547 52.037 -0.029 0.000 0.722 137 A CB 1.142 20.101 19.000 -0.069 0.000 1.206 137 A HN 1.201 nan 8.150 nan 0.000 0.435 138 T N -1.571 112.982 114.554 -0.002 0.000 3.087 138 T HA 0.187 4.537 4.350 -0.001 0.000 0.283 138 T C 0.238 174.952 174.700 0.024 0.000 0.956 138 T CA -0.098 62.008 62.100 0.011 0.000 0.894 138 T CB -0.431 68.446 68.868 0.015 0.000 1.160 138 T HN 0.592 nan 8.240 nan 0.000 0.532 139 N N 3.698 122.413 118.700 0.024 0.000 2.430 139 N HA 0.204 4.944 4.740 -0.001 0.000 0.265 139 N C -2.568 172.981 175.510 0.065 0.000 1.100 139 N CA -1.210 51.865 53.050 0.042 0.000 0.961 139 N CB 1.352 39.862 38.487 0.039 0.000 1.075 139 N HN 0.207 nan 8.380 nan 0.000 0.478 140 P HA 0.088 nan 4.420 nan 0.000 0.274 140 P C -0.651 176.749 177.300 0.167 0.000 1.231 140 P CA -0.324 62.857 63.100 0.135 0.000 0.790 140 P CB 1.333 33.103 31.700 0.116 0.000 0.951 141 V N -0.000 120.064 119.914 0.250 0.000 2.876 141 V HA 0.613 4.732 4.120 -0.001 0.000 0.312 141 V C -0.840 175.456 176.094 0.336 0.000 1.085 141 V CA -1.257 61.207 62.300 0.273 0.000 0.945 141 V CB 1.803 33.801 31.823 0.291 0.000 1.017 141 V HN 0.398 nan 8.190 nan 0.000 0.428 142 L N 3.590 124.984 121.223 0.285 0.000 2.295 142 L HA 0.911 5.251 4.340 -0.001 0.000 0.285 142 L C 0.365 177.413 176.870 0.298 0.000 1.035 142 L CA -0.169 54.844 54.840 0.289 0.000 0.806 142 L CB 1.373 43.562 42.059 0.217 0.000 1.214 142 L HN 1.117 nan 8.230 nan 0.000 0.426 143 A N 7.108 130.125 122.820 0.328 0.000 2.540 143 A HA 0.560 4.880 4.320 -0.001 0.000 0.340 143 A C -1.905 175.814 177.584 0.224 0.000 1.424 143 A CA -1.150 51.042 52.037 0.258 0.000 0.940 143 A CB -0.096 19.077 19.000 0.287 0.000 1.149 143 A HN 0.703 nan 8.150 nan 0.000 0.505 144 P HA -0.119 nan 4.420 nan 0.000 0.226 144 P C 0.895 178.275 177.300 0.133 0.000 1.153 144 P CA 0.820 64.030 63.100 0.183 0.000 0.777 144 P CB 0.243 32.065 31.700 0.204 0.000 0.794 145 R N -0.793 119.778 120.500 0.118 0.000 2.297 145 R HA 0.233 4.573 4.340 -0.001 0.000 0.197 145 R C 0.730 177.079 176.300 0.082 0.000 0.943 145 R CA 0.010 56.156 56.100 0.078 0.000 1.038 145 R CB -0.070 30.255 30.300 0.041 0.000 0.957 145 R HN 0.251 nan 8.270 nan 0.000 0.484 146 L N 1.386 122.684 121.223 0.124 0.000 2.272 146 L HA 0.256 4.596 4.340 -0.001 0.000 0.289 146 L C 0.737 177.649 176.870 0.071 0.000 1.032 146 L CA -0.390 54.544 54.840 0.156 0.000 0.810 146 L CB 1.399 43.615 42.059 0.262 0.000 1.205 146 L HN -0.142 nan 8.230 nan 0.000 0.422 147 K N 1.349 121.744 120.400 -0.009 0.000 2.399 147 K HA 0.275 4.594 4.320 -0.001 0.000 0.196 147 K C 0.264 176.600 176.600 -0.439 0.000 1.117 147 K CA 0.541 56.659 56.287 -0.281 0.000 0.965 147 K CB 0.667 32.880 32.500 -0.477 0.000 0.983 147 K HN 0.523 nan 8.250 nan 0.000 0.531 148 H N 0.025 119.138 119.070 0.073 0.000 2.717 148 H HA 0.255 4.811 4.556 -0.001 0.000 0.366 148 H C 1.152 176.509 175.328 0.048 0.000 1.132 148 H CA -0.510 55.567 56.048 0.049 0.000 1.180 148 H CB 2.126 31.917 29.762 0.047 0.000 1.678 148 H HN -0.237 nan 8.280 nan 0.000 0.537 149 L N 0.480 121.780 121.223 0.128 0.000 2.043 149 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 149 L C 1.473 178.386 176.870 0.073 0.000 1.075 149 L CA 1.357 56.233 54.840 0.061 0.000 0.752 149 L CB -0.226 41.845 42.059 0.019 0.000 0.891 149 L HN 0.573 nan 8.230 nan 0.000 0.432 150 D N -0.035 120.417 120.400 0.087 0.000 2.221 150 D HA -0.169 4.470 4.640 -0.001 0.000 0.204 150 D C 1.696 178.049 176.300 0.090 0.000 0.982 150 D CA 1.046 55.082 54.000 0.060 0.000 0.857 150 D CB -0.225 40.597 40.800 0.037 0.000 0.934 150 D HN 0.366 nan 8.370 nan 0.000 0.475 151 D N -0.189 120.306 120.400 0.159 0.000 2.219 151 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 151 D C 2.113 178.525 176.300 0.188 0.000 0.970 151 D CA 0.580 54.721 54.000 0.234 0.000 0.851 151 D CB 0.085 41.086 40.800 0.335 0.000 0.943 151 D HN 0.295 nan 8.370 nan 0.000 0.488 152 V N -1.984 117.989 119.914 0.099 0.000 3.650 152 V HA 0.207 4.326 4.120 -0.001 0.000 0.271 152 V C 0.813 176.901 176.094 -0.009 0.000 1.281 152 V CA -0.341 61.948 62.300 -0.019 0.000 1.120 152 V CB -0.344 31.506 31.823 0.044 0.000 0.856 152 V HN -0.131 nan 8.190 nan 0.000 0.443 153 R N 1.373 121.860 120.500 -0.022 0.000 2.679 153 R HA 0.449 4.789 4.340 -0.001 0.000 0.268 153 R C 1.335 177.485 176.300 -0.249 0.000 1.044 153 R CA 0.840 56.886 56.100 -0.090 0.000 1.105 153 R CB 0.182 30.446 30.300 -0.059 0.000 0.989 153 R HN 0.677 nan 8.270 nan 0.000 0.447 154 G N 1.186 109.811 108.800 -0.291 0.000 2.136 154 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.242 154 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.242 154 G C -0.108 174.324 174.900 -0.779 0.000 0.989 154 G CA -0.100 44.728 45.100 -0.453 0.000 0.682 154 G HN 0.697 nan 8.290 nan 0.000 0.522 155 H N -0.410 118.522 119.070 -0.230 0.000 3.024 155 H HA 0.807 5.363 4.556 -0.000 0.000 0.305 155 H C 0.320 175.564 175.328 -0.140 0.000 1.506 155 H CA 0.119 56.011 56.048 -0.260 0.000 1.324 155 H CB 1.576 31.013 29.762 -0.542 0.000 1.925 155 H HN 0.556 nan 8.280 nan 0.000 0.661 156 S N 0.045 115.776 115.700 0.052 0.000 2.599 156 S HA 0.594 5.064 4.470 -0.001 0.000 0.294 156 S C -0.542 174.079 174.600 0.034 0.000 1.094 156 S CA -0.825 57.392 58.200 0.027 0.000 0.931 156 S CB 1.965 65.174 63.200 0.015 0.000 1.093 156 S HN 0.487 nan 8.310 nan 0.000 0.488 157 I N 1.666 122.243 120.570 0.012 0.000 2.378 157 I HA 0.613 4.783 4.170 -0.001 0.000 0.291 157 I C -1.112 174.995 176.117 -0.016 0.000 0.992 157 I CA -0.895 60.396 61.300 -0.017 0.000 1.154 157 I CB 1.658 39.661 38.000 0.006 0.000 1.315 157 I HN 0.806 nan 8.210 nan 0.000 0.448 158 M N 8.372 127.949 119.600 -0.038 0.000 2.383 158 M HA 0.586 5.065 4.480 -0.001 0.000 0.325 158 M C -1.510 174.789 176.300 -0.001 0.000 1.092 158 M CA -0.221 54.996 55.300 -0.139 0.000 0.961 158 M CB 1.549 33.901 32.600 -0.415 0.000 1.672 158 M HN 0.340 nan 8.290 nan 0.000 0.438 159 I N 4.679 125.208 120.570 -0.069 0.000 2.362 159 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 159 I C -0.207 175.823 176.117 -0.146 0.000 0.994 159 I CA -0.714 60.573 61.300 -0.022 0.000 1.158 159 I CB 1.076 39.033 38.000 -0.072 0.000 1.315 159 I HN 0.576 nan 8.210 nan 0.000 0.451 160 H N 3.175 122.258 119.070 0.021 0.000 2.495 160 H HA 0.181 4.736 4.556 -0.000 0.000 0.350 160 H C 0.966 176.383 175.328 0.150 0.000 1.202 160 H CA -0.073 56.017 56.048 0.071 0.000 1.322 160 H CB 1.917 31.745 29.762 0.109 0.000 1.544 160 H HN 0.680 nan 8.280 nan 0.000 0.565 161 T N -0.639 114.058 114.554 0.239 0.000 2.857 161 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 161 T C 1.252 176.105 174.700 0.256 0.000 1.048 161 T CA 0.567 62.811 62.100 0.241 0.000 1.139 161 T CB -0.312 68.632 68.868 0.126 0.000 0.874 161 T HN 0.567 nan 8.240 nan 0.000 0.455 162 G N 0.179 109.083 108.800 0.174 0.000 2.557 162 G HA2 0.558 4.517 3.960 -0.001 0.000 0.292 162 G HA3 0.558 4.517 3.960 -0.001 0.000 0.292 162 G C 0.460 175.371 174.900 0.019 0.000 1.237 162 G CA -0.428 44.704 45.100 0.054 0.000 0.978 162 G HN 0.535 nan 8.290 nan 0.000 0.498 163 G N -1.659 107.107 108.800 -0.057 0.000 2.666 163 G HA2 0.449 4.409 3.960 -0.001 0.000 0.207 163 G HA3 0.449 4.409 3.960 -0.001 0.000 0.207 163 G C -1.079 173.785 174.900 -0.059 0.000 1.481 163 G CA -0.028 45.027 45.100 -0.074 0.000 1.071 163 G HN 0.572 nan 8.290 nan 0.000 0.572 164 D N -0.806 119.533 120.400 -0.103 0.000 2.591 164 D HA 0.102 4.742 4.640 -0.001 0.000 0.222 164 D C 0.058 176.170 176.300 -0.313 0.000 1.360 164 D CA -0.617 53.264 54.000 -0.198 0.000 0.967 164 D CB 0.789 41.448 40.800 -0.236 0.000 1.456 164 D HN 0.270 nan 8.370 nan 0.000 0.588 165 N N 2.464 121.039 118.700 -0.208 0.000 2.270 165 N HA -0.033 4.707 4.740 -0.001 0.000 0.198 165 N C -0.222 175.175 175.510 -0.188 0.000 1.117 165 N CA 0.142 53.114 53.050 -0.130 0.000 0.845 165 N CB -0.535 37.923 38.487 -0.049 0.000 0.980 165 N HN 0.609 nan 8.380 nan 0.000 0.486 166 H N -1.580 117.392 119.070 -0.163 0.000 2.839 166 H HA -0.155 4.401 4.556 -0.001 0.000 0.298 166 H C -0.707 174.309 175.328 -0.521 0.000 1.224 166 H CA 1.053 56.779 56.048 -0.535 0.000 1.144 166 H CB -1.760 27.280 29.762 -1.203 0.000 1.372 166 H HN 0.413 nan 8.280 nan 0.000 0.408 167 S N -1.217 114.446 115.700 -0.063 0.000 2.596 167 S HA 0.262 4.731 4.470 -0.001 0.000 0.270 167 S C -0.057 174.578 174.600 0.058 0.000 1.155 167 S CA -0.813 57.372 58.200 -0.025 0.000 0.827 167 S CB 1.579 64.780 63.200 0.001 0.000 1.130 167 S HN 0.258 nan 8.310 nan 0.000 0.467 168 D N 1.091 121.514 120.400 0.038 0.000 2.328 168 D HA 0.135 4.774 4.640 -0.001 0.000 0.221 168 D C -0.236 176.095 176.300 0.052 0.000 1.072 168 D CA 0.480 54.491 54.000 0.017 0.000 0.850 168 D CB -0.028 40.771 40.800 -0.001 0.000 0.922 168 D HN 0.569 nan 8.370 nan 0.000 0.516 169 H N 0.557 119.611 119.070 -0.027 0.000 2.529 169 H HA 0.260 4.816 4.556 -0.001 0.000 0.348 169 H C -1.982 173.337 175.328 -0.015 0.000 1.079 169 H CA -1.566 54.470 56.048 -0.019 0.000 1.198 169 H CB 2.248 32.004 29.762 -0.010 0.000 1.521 169 H HN -0.273 nan 8.280 nan 0.000 0.514 170 P HA 0.197 nan 4.420 nan 0.000 0.251 170 P C -0.486 176.694 177.300 -0.200 0.000 1.223 170 P CA 0.220 62.953 63.100 -0.612 0.000 0.796 170 P CB 0.655 32.019 31.700 -0.560 0.000 1.068 171 A N 1.469 124.200 122.820 -0.149 0.000 2.355 171 A HA 0.691 5.010 4.320 -0.001 0.000 0.324 171 A C -2.714 174.818 177.584 -0.088 0.000 1.117 171 A CA -2.216 49.763 52.037 -0.096 0.000 0.785 171 A CB 0.821 19.764 19.000 -0.095 0.000 1.254 171 A HN -0.113 nan 8.150 nan 0.000 0.453 172 P HA 0.203 nan 4.420 nan 0.000 0.269 172 P C 0.072 177.254 177.300 -0.196 0.000 1.209 172 P CA 0.353 63.386 63.100 -0.111 0.000 0.776 172 P CB 0.390 32.031 31.700 -0.098 0.000 0.876 173 L N 0.862 121.914 121.223 -0.285 0.000 3.634 173 L HA -0.293 4.047 4.340 -0.001 0.000 0.423 173 L C 1.251 177.716 176.870 -0.675 0.000 1.253 173 L CA 0.689 55.144 54.840 -0.643 0.000 0.885 173 L CB -2.617 39.082 42.059 -0.600 0.000 1.789 173 L HN 0.875 nan 8.230 nan 0.000 0.904 174 G N -1.577 107.024 108.800 -0.332 0.000 2.184 174 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.264 174 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.264 174 G C 1.134 175.948 174.900 -0.143 0.000 0.975 174 G CA 0.617 45.625 45.100 -0.153 0.000 0.642 174 G HN 1.963 nan 8.290 nan 0.000 0.536 175 G N -1.377 107.333 108.800 -0.151 0.000 2.136 175 G HA2 0.104 4.064 3.960 -0.001 0.000 0.242 175 G HA3 0.104 4.064 3.960 -0.001 0.000 0.242 175 G C 1.850 176.700 174.900 -0.083 0.000 0.989 175 G CA 1.123 46.162 45.100 -0.103 0.000 0.682 175 G HN 1.919 nan 8.290 nan 0.000 0.522 176 G N -0.099 108.622 108.800 -0.131 0.000 2.422 176 G HA2 0.425 4.385 3.960 -0.001 0.000 0.218 176 G HA3 0.425 4.385 3.960 -0.001 0.000 0.218 176 G C 1.882 176.817 174.900 0.058 0.000 1.140 176 G CA 1.763 46.805 45.100 -0.097 0.000 0.775 176 G HN 2.188 nan 8.290 nan 0.000 0.545 177 G N 0.113 108.933 108.800 0.034 0.000 2.552 177 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.265 177 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.265 177 G C -2.239 172.811 174.900 0.250 0.000 1.234 177 G CA -0.121 45.044 45.100 0.110 0.000 0.944 177 G HN 0.507 nan 8.290 nan 0.000 0.568 178 P HA 0.315 nan 4.420 nan 0.000 0.269 178 P C -0.040 177.327 177.300 0.111 0.000 1.217 178 P CA 0.156 63.334 63.100 0.130 0.000 0.783 178 P CB 0.251 31.989 31.700 0.063 0.000 0.898 179 R N 2.045 122.526 120.500 -0.032 0.000 2.196 179 R HA 0.278 4.618 4.340 -0.001 0.000 0.340 179 R C 0.991 177.198 176.300 -0.154 0.000 1.043 179 R CA -0.338 55.621 56.100 -0.234 0.000 0.883 179 R CB 0.488 30.642 30.300 -0.244 0.000 1.078 179 R HN 0.526 nan 8.270 nan 0.000 0.462 180 M N 1.446 120.947 119.600 -0.165 0.000 2.552 180 M HA 0.236 4.716 4.480 -0.001 0.000 0.264 180 M C -0.160 176.063 176.300 -0.128 0.000 1.159 180 M CA 1.092 56.322 55.300 -0.118 0.000 1.176 180 M CB 0.582 33.116 32.600 -0.109 0.000 1.327 180 M HN 0.622 nan 8.290 nan 0.000 0.481 181 A N -0.832 121.898 122.820 -0.151 0.000 2.587 181 A HA 0.623 4.942 4.320 -0.001 0.000 0.293 181 A C -1.469 176.048 177.584 -0.113 0.000 1.087 181 A CA -0.621 51.346 52.037 -0.117 0.000 0.692 181 A CB 1.377 20.309 19.000 -0.113 0.000 1.291 181 A HN 0.457 nan 8.150 nan 0.000 0.407 182 c N -0.027 118.527 118.600 -0.076 0.000 3.284 182 c HA 0.888 5.457 4.570 -0.001 0.000 0.338 182 c C -0.037 174.036 174.090 -0.028 0.000 1.237 182 c CA 0.606 56.894 56.329 -0.068 0.000 1.276 182 c CB 1.066 43.513 42.510 -0.106 0.000 1.601 182 c HN 1.993 nan 8.230 nan 0.000 0.494 183 G N 2.260 111.056 108.800 -0.006 0.000 2.660 183 G HA2 0.652 4.612 3.960 -0.001 0.000 0.294 183 G HA3 0.652 4.612 3.960 -0.001 0.000 0.294 183 G C -1.708 173.194 174.900 0.003 0.000 1.369 183 G CA -0.360 44.743 45.100 0.006 0.000 0.912 183 G HN 0.933 nan 8.290 nan 0.000 0.479 184 V N 1.612 121.523 119.914 -0.004 0.000 2.439 184 V HA 0.340 4.460 4.120 -0.001 0.000 0.282 184 V C 0.223 176.311 176.094 -0.010 0.000 1.039 184 V CA -0.496 61.796 62.300 -0.014 0.000 0.913 184 V CB 1.341 33.148 31.823 -0.026 0.000 0.983 184 V HN 0.556 nan 8.190 nan 0.000 0.460 185 I N 7.066 127.627 120.570 -0.016 0.000 2.322 185 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 185 I C 0.524 176.614 176.117 -0.045 0.000 1.060 185 I CA -0.069 61.222 61.300 -0.015 0.000 1.309 185 I CB 0.006 38.003 38.000 -0.005 0.000 1.415 185 I HN 0.683 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.380 120.400 -0.033 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 186 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 186 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543