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 2aqq_1_B DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEE 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 0.000 177.578 177.584 -0.010 0.000 1.274 32 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 32 A CB 0.000 19.002 19.000 0.004 0.000 0.831 33 S N 0.051 115.742 115.700 -0.015 0.000 2.587 33 S HA 0.823 5.293 4.470 -0.001 0.000 0.269 33 S C -1.321 173.263 174.600 -0.027 0.000 1.154 33 S CA -0.674 57.509 58.200 -0.028 0.000 0.824 33 S CB 0.993 64.180 63.200 -0.023 0.000 1.118 33 S HN 1.174 nan 8.310 nan 0.000 0.462 34 I N 1.142 121.689 120.570 -0.039 0.000 2.439 34 I HA 0.406 4.576 4.170 -0.001 0.000 0.285 34 I C -0.386 175.721 176.117 -0.016 0.000 1.021 34 I CA -0.267 61.016 61.300 -0.027 0.000 1.091 34 I CB 1.870 39.850 38.000 -0.033 0.000 1.242 34 I HN 0.788 nan 8.210 nan 0.000 0.439 35 E N 6.348 126.545 120.200 -0.004 0.000 2.130 35 E HA 0.396 4.745 4.350 -0.001 0.000 0.284 35 E C -1.294 175.315 176.600 0.016 0.000 1.018 35 E CA -0.535 55.870 56.400 0.008 0.000 0.817 35 E CB 1.352 31.055 29.700 0.005 0.000 1.078 35 E HN 0.340 nan 8.360 nan 0.000 0.396 36 V N 5.875 125.811 119.914 0.036 0.000 2.370 36 V HA 0.213 4.333 4.120 -0.001 0.000 0.279 36 V C 0.160 176.277 176.094 0.038 0.000 1.029 36 V CA -0.872 61.454 62.300 0.044 0.000 0.870 36 V CB 1.337 33.210 31.823 0.082 0.000 0.984 36 V HN 0.556 nan 8.190 nan 0.000 0.451 37 K N 3.875 124.287 120.400 0.021 0.000 2.312 37 K HA 0.447 4.767 4.320 -0.001 0.000 0.287 37 K C -0.568 176.039 176.600 0.012 0.000 1.062 37 K CA -0.119 56.175 56.287 0.012 0.000 0.934 37 K CB 1.601 34.103 32.500 0.002 0.000 1.027 37 K HN 0.448 nan 8.250 nan 0.000 0.478 38 V N 3.834 123.754 119.914 0.009 0.000 2.581 38 V HA 0.336 4.456 4.120 -0.001 0.000 0.303 38 V C -0.084 175.999 176.094 -0.018 0.000 1.041 38 V CA -0.819 61.482 62.300 0.001 0.000 0.907 38 V CB 1.765 33.593 31.823 0.008 0.000 0.994 38 V HN 0.640 nan 8.190 nan 0.000 0.442 39 Q N 2.149 121.932 119.800 -0.028 0.000 2.397 39 Q HA 0.429 4.768 4.340 -0.001 0.000 0.275 39 Q C -0.920 175.050 176.000 -0.050 0.000 1.090 39 Q CA -0.687 55.094 55.803 -0.036 0.000 0.809 39 Q CB 2.931 31.650 28.738 -0.031 0.000 1.362 39 Q HN 0.750 nan 8.270 nan 0.000 0.431 40 Q N 2.521 122.289 119.800 -0.053 0.000 2.313 40 Q HA 0.210 4.550 4.340 -0.001 0.000 0.266 40 Q C -1.112 174.857 176.000 -0.052 0.000 0.989 40 Q CA -0.100 55.666 55.803 -0.061 0.000 0.890 40 Q CB 0.573 29.277 28.738 -0.057 0.000 1.200 40 Q HN 0.567 nan 8.270 nan 0.000 0.396 41 L N 3.880 125.067 121.223 -0.059 0.000 2.319 41 L HA 0.278 4.617 4.340 -0.001 0.000 0.280 41 L C -0.139 176.708 176.870 -0.038 0.000 1.099 41 L CA -0.163 54.647 54.840 -0.050 0.000 0.828 41 L CB 0.729 42.751 42.059 -0.060 0.000 1.150 41 L HN 0.642 nan 8.230 nan 0.000 0.442 42 D N 4.915 125.297 120.400 -0.031 0.000 2.330 42 D HA 0.259 4.899 4.640 -0.001 0.000 0.249 42 D C -2.094 174.195 176.300 -0.019 0.000 1.306 42 D CA -1.600 52.386 54.000 -0.024 0.000 0.956 42 D CB 1.984 42.771 40.800 -0.022 0.000 1.261 42 D HN 0.107 nan 8.370 nan 0.000 0.544 43 P HA -0.074 nan 4.420 nan 0.000 0.225 43 P C 1.381 178.675 177.300 -0.011 0.000 1.148 43 P CA 0.456 63.547 63.100 -0.014 0.000 0.779 43 P CB 0.689 32.382 31.700 -0.012 0.000 0.780 44 V N -0.523 119.384 119.914 -0.011 0.000 2.283 44 V HA -0.078 4.041 4.120 -0.001 0.000 0.239 44 V C 1.287 177.375 176.094 -0.009 0.000 1.035 44 V CA 1.858 64.153 62.300 -0.009 0.000 1.018 44 V CB -1.057 30.761 31.823 -0.008 0.000 0.658 44 V HN 0.070 nan 8.190 nan 0.000 0.459 45 N N -0.238 118.456 118.700 -0.011 0.000 2.214 45 N HA 0.462 5.202 4.740 -0.001 0.000 0.214 45 N C 0.231 175.734 175.510 -0.012 0.000 1.132 45 N CA 0.603 53.646 53.050 -0.011 0.000 0.856 45 N CB 1.081 39.561 38.487 -0.010 0.000 1.020 45 N HN 0.577 nan 8.380 nan 0.000 0.509 46 G N 0.846 109.637 108.800 -0.014 0.000 2.784 46 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 46 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 46 G C -1.116 173.773 174.900 -0.019 0.000 1.156 46 G CA -1.078 44.012 45.100 -0.015 0.000 0.757 46 G HN 0.095 nan 8.290 nan 0.000 0.642 47 N N 0.643 119.330 118.700 -0.021 0.000 2.453 47 N HA 0.423 5.162 4.740 -0.001 0.000 0.253 47 N C 0.201 175.697 175.510 -0.024 0.000 1.252 47 N CA 0.320 53.355 53.050 -0.025 0.000 0.917 47 N CB 0.822 39.293 38.487 -0.027 0.000 1.117 47 N HN 0.604 nan 8.380 nan 0.000 0.442 48 K N 0.771 121.154 120.400 -0.027 0.000 2.324 48 K HA 0.304 4.624 4.320 -0.001 0.000 0.253 48 K C -1.120 175.463 176.600 -0.028 0.000 0.932 48 K CA -0.726 55.545 56.287 -0.026 0.000 0.799 48 K CB 1.420 33.904 32.500 -0.027 0.000 1.154 48 K HN 0.311 nan 8.250 nan 0.000 0.425 49 D N 1.680 122.066 120.400 -0.024 0.000 2.455 49 D HA 0.005 4.645 4.640 -0.001 0.000 0.241 49 D C 0.684 176.967 176.300 -0.027 0.000 1.138 49 D CA 0.171 54.157 54.000 -0.023 0.000 0.877 49 D CB 1.171 41.961 40.800 -0.017 0.000 1.187 49 D HN 0.369 nan 8.370 nan 0.000 0.451 50 V N -0.644 119.252 119.914 -0.031 0.000 3.330 50 V HA 0.590 4.710 4.120 -0.001 0.000 0.309 50 V C 0.722 176.796 176.094 -0.033 0.000 1.481 50 V CA 0.527 62.804 62.300 -0.038 0.000 1.068 50 V CB 0.128 31.918 31.823 -0.056 0.000 0.935 50 V HN 0.771 nan 8.190 nan 0.000 0.453 51 G N 0.944 109.731 108.800 -0.023 0.000 2.265 51 G HA2 0.343 4.303 3.960 -0.001 0.000 0.246 51 G HA3 0.343 4.303 3.960 -0.001 0.000 0.246 51 G C -0.266 174.631 174.900 -0.005 0.000 1.299 51 G CA 0.416 45.507 45.100 -0.015 0.000 1.117 51 G HN 1.488 nan 8.290 nan 0.000 0.485 52 T N -3.311 111.245 114.554 0.003 0.000 2.865 52 T HA 0.772 5.122 4.350 -0.001 0.000 0.294 52 T C -1.251 173.473 174.700 0.040 0.000 1.119 52 T CA -0.307 61.806 62.100 0.022 0.000 1.007 52 T CB 2.126 71.006 68.868 0.020 0.000 1.225 52 T HN 1.599 nan 8.240 nan 0.000 0.515 53 V N 1.433 121.393 119.914 0.077 0.000 2.569 53 V HA 0.545 4.665 4.120 -0.001 0.000 0.301 53 V C -0.331 175.831 176.094 0.113 0.000 1.044 53 V CA -0.634 61.746 62.300 0.133 0.000 0.874 53 V CB 1.977 33.956 31.823 0.259 0.000 1.002 53 V HN 1.168 nan 8.190 nan 0.000 0.424 54 T N 6.522 121.124 114.554 0.079 0.000 2.767 54 T HA 0.638 4.988 4.350 -0.001 0.000 0.284 54 T C -0.162 174.516 174.700 -0.038 0.000 0.973 54 T CA -0.114 62.000 62.100 0.022 0.000 0.996 54 T CB 0.792 69.668 68.868 0.013 0.000 0.927 54 T HN 0.393 nan 8.240 nan 0.000 0.456 55 I N 4.013 124.509 120.570 -0.123 0.000 2.336 55 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 55 I C 0.752 176.751 176.117 -0.197 0.000 0.991 55 I CA -0.652 60.458 61.300 -0.318 0.000 1.227 55 I CB 1.376 39.110 38.000 -0.444 0.000 1.366 55 I HN 0.660 nan 8.210 nan 0.000 0.466 56 T N 1.252 115.695 114.554 -0.185 0.000 2.907 56 T HA 0.541 4.891 4.350 -0.001 0.000 0.290 56 T C -0.590 174.061 174.700 -0.082 0.000 1.066 56 T CA -1.042 61.003 62.100 -0.092 0.000 1.012 56 T CB 1.994 70.837 68.868 -0.042 0.000 1.184 56 T HN 0.470 nan 8.240 nan 0.000 0.522 57 E N 0.743 120.921 120.200 -0.036 0.000 2.204 57 E HA 0.586 4.936 4.350 -0.001 0.000 0.276 57 E C -0.304 176.296 176.600 0.001 0.000 0.974 57 E CA -0.807 55.581 56.400 -0.019 0.000 0.815 57 E CB 1.683 31.382 29.700 -0.001 0.000 1.119 57 E HN 0.800 nan 8.360 nan 0.000 0.393 58 S N 1.283 116.990 115.700 0.012 0.000 2.709 58 S HA 0.264 4.734 4.470 -0.001 0.000 0.302 58 S C 0.261 174.850 174.600 -0.019 0.000 1.127 58 S CA -0.857 57.364 58.200 0.035 0.000 0.905 58 S CB 1.150 64.413 63.200 0.104 0.000 1.151 58 S HN 0.580 nan 8.310 nan 0.000 0.510 59 N N -0.668 117.994 118.700 -0.064 0.000 2.571 59 N HA 0.046 4.786 4.740 -0.001 0.000 0.189 59 N C -0.305 174.839 175.510 -0.610 0.000 1.154 59 N CA 0.803 53.666 53.050 -0.311 0.000 0.907 59 N CB -0.173 38.082 38.487 -0.386 0.000 0.977 59 N HN 0.581 nan 8.380 nan 0.000 0.449 60 Y N -0.514 119.794 120.300 0.015 0.000 2.588 60 Y HA 0.369 4.918 4.550 -0.001 0.000 0.247 60 Y C 1.002 176.923 175.900 0.035 0.000 1.157 60 Y CA -0.356 57.758 58.100 0.023 0.000 1.215 60 Y CB 1.229 39.707 38.460 0.030 0.000 1.245 60 Y HN -0.063 nan 8.280 nan 0.000 0.534 61 G N -0.106 108.750 108.800 0.092 0.000 2.353 61 G HA2 0.003 3.963 3.960 -0.001 0.000 0.424 61 G HA3 0.003 3.963 3.960 -0.001 0.000 0.424 61 G C -1.451 173.502 174.900 0.087 0.000 1.320 61 G CA -1.312 43.840 45.100 0.087 0.000 0.995 61 G HN 0.002 nan 8.290 nan 0.000 0.580 62 L N -0.043 121.239 121.223 0.098 0.000 2.416 62 L HA 0.480 4.820 4.340 -0.001 0.000 0.272 62 L C 0.487 177.414 176.870 0.094 0.000 1.161 62 L CA -0.659 54.199 54.840 0.029 0.000 0.845 62 L CB 1.016 43.064 42.059 -0.018 0.000 1.119 62 L HN 0.366 nan 8.230 nan 0.000 0.464 63 V N 3.492 123.388 119.914 -0.030 0.000 2.459 63 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 63 V C -0.444 175.617 176.094 -0.055 0.000 1.029 63 V CA -0.395 61.958 62.300 0.089 0.000 0.874 63 V CB 1.511 33.382 31.823 0.081 0.000 0.985 63 V HN 0.339 nan 8.190 nan 0.000 0.438 64 F N 2.106 122.152 119.950 0.160 0.000 2.361 64 F HA 0.469 4.996 4.527 -0.001 0.000 0.364 64 F C 0.743 176.628 175.800 0.142 0.000 1.117 64 F CA -0.469 57.648 58.000 0.194 0.000 1.071 64 F CB 1.590 40.809 39.000 0.365 0.000 1.188 64 F HN 0.320 nan 8.300 nan 0.000 0.464 65 T N 5.905 120.575 114.554 0.193 0.000 2.801 65 T HA 0.323 4.672 4.350 -0.001 0.000 0.306 65 T C -2.528 172.228 174.700 0.093 0.000 1.020 65 T CA -1.412 60.760 62.100 0.120 0.000 0.948 65 T CB 1.009 69.918 68.868 0.069 0.000 0.962 65 T HN 0.223 nan 8.240 nan 0.000 0.465 66 P HA 0.432 nan 4.420 nan 0.000 0.279 66 P C -0.825 176.476 177.300 0.003 0.000 1.252 66 P CA -0.376 62.729 63.100 0.008 0.000 0.811 66 P CB 1.096 32.751 31.700 -0.075 0.000 1.035 67 D N 1.539 121.936 120.400 -0.005 0.000 2.823 67 D HA 0.334 4.974 4.640 -0.001 0.000 0.255 67 D C -0.959 175.331 176.300 -0.017 0.000 1.257 67 D CA -0.108 53.888 54.000 -0.006 0.000 0.803 67 D CB -0.524 40.278 40.800 0.004 0.000 1.384 67 D HN 0.173 nan 8.370 nan 0.000 0.541 68 L N 1.029 122.232 121.223 -0.033 0.000 2.303 68 L HA 0.695 5.035 4.340 -0.001 0.000 0.266 68 L C 0.073 176.917 176.870 -0.043 0.000 1.011 68 L CA -0.848 53.965 54.840 -0.045 0.000 0.818 68 L CB 1.956 43.969 42.059 -0.075 0.000 1.326 68 L HN 0.212 nan 8.230 nan 0.000 0.435 69 Q N -0.498 119.274 119.800 -0.047 0.000 2.575 69 Q HA 0.549 4.888 4.340 -0.001 0.000 0.290 69 Q C 0.033 176.003 176.000 -0.050 0.000 0.963 69 Q CA -0.317 55.461 55.803 -0.042 0.000 0.783 69 Q CB 1.927 30.648 28.738 -0.028 0.000 1.467 69 Q HN 0.768 nan 8.270 nan 0.000 0.402 70 G N 0.219 108.990 108.800 -0.047 0.000 2.159 70 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.256 70 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.256 70 G C -0.240 174.623 174.900 -0.062 0.000 0.977 70 G CA 0.420 45.490 45.100 -0.049 0.000 0.652 70 G HN 0.427 nan 8.290 nan 0.000 0.531 71 L N 1.281 122.459 121.223 -0.075 0.000 2.375 71 L HA 0.626 4.966 4.340 -0.001 0.000 0.268 71 L C 1.332 178.173 176.870 -0.047 0.000 1.058 71 L CA -0.394 54.386 54.840 -0.100 0.000 0.803 71 L CB 1.460 43.410 42.059 -0.181 0.000 1.212 71 L HN 0.355 nan 8.230 nan 0.000 0.451 72 S N -0.269 115.426 115.700 -0.007 0.000 2.549 72 S HA 0.136 4.605 4.470 -0.001 0.000 0.279 72 S C -0.160 174.543 174.600 0.171 0.000 1.321 72 S CA -0.908 57.335 58.200 0.071 0.000 1.054 72 S CB 0.532 63.803 63.200 0.117 0.000 0.899 72 S HN 0.641 nan 8.310 nan 0.000 0.497 73 E N 2.010 122.252 120.200 0.069 0.000 2.418 73 E HA 0.495 4.844 4.350 -0.001 0.000 0.261 73 E C 0.624 177.263 176.600 0.065 0.000 1.070 73 E CA -0.493 55.949 56.400 0.070 0.000 0.931 73 E CB -0.016 29.694 29.700 0.017 0.000 0.954 73 E HN 1.229 nan 8.360 nan 0.000 0.439 74 G N 0.836 109.656 108.800 0.033 0.000 2.343 74 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.562 74 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.562 74 G C -1.039 173.779 174.900 -0.137 0.000 1.269 74 G CA -0.650 44.404 45.100 -0.077 0.000 1.011 74 G HN 0.524 nan 8.290 nan 0.000 0.498 75 L N 1.320 122.424 121.223 -0.198 0.000 2.326 75 L HA 0.552 4.891 4.340 -0.001 0.000 0.278 75 L C 0.164 176.832 176.870 -0.336 0.000 1.092 75 L CA -0.737 54.015 54.840 -0.146 0.000 0.810 75 L CB 1.126 43.148 42.059 -0.062 0.000 1.153 75 L HN 0.545 nan 8.230 nan 0.000 0.439 76 H N 1.750 120.817 119.070 -0.004 0.000 2.589 76 H HA 0.242 4.798 4.556 -0.000 0.000 0.351 76 H C 0.029 175.368 175.328 0.018 0.000 1.074 76 H CA -0.698 55.353 56.048 0.006 0.000 1.203 76 H CB 2.048 31.800 29.762 -0.018 0.000 1.558 76 H HN 0.750 nan 8.280 nan 0.000 0.522 77 G N 1.823 110.709 108.800 0.143 0.000 2.353 77 G HA2 0.135 4.094 3.960 -0.001 0.000 0.239 77 G HA3 0.135 4.094 3.960 -0.001 0.000 0.239 77 G C -0.926 173.948 174.900 -0.044 0.000 1.295 77 G CA 0.198 45.309 45.100 0.018 0.000 0.884 77 G HN 0.363 nan 8.290 nan 0.000 0.537 78 F N 3.153 122.764 119.950 -0.565 0.000 2.659 78 F HA 0.505 5.031 4.527 -0.001 0.000 0.342 78 F C -0.547 174.927 175.800 -0.543 0.000 1.168 78 F CA -1.224 56.515 58.000 -0.435 0.000 1.003 78 F CB 1.062 39.953 39.000 -0.182 0.000 1.267 78 F HN 0.667 nan 8.300 nan 0.000 0.463 79 H N 4.603 123.579 119.070 -0.156 0.000 2.980 79 H HA 0.597 5.152 4.556 -0.001 0.000 0.367 79 H C -0.893 174.320 175.328 -0.191 0.000 1.206 79 H CA -1.139 54.745 56.048 -0.273 0.000 1.126 79 H CB 1.968 31.499 29.762 -0.384 0.000 1.838 79 H HN 0.383 nan 8.280 nan 0.000 0.552 80 I N 2.571 123.118 120.570 -0.039 0.000 2.342 80 I HA 0.145 4.315 4.170 -0.001 0.000 0.291 80 I C 0.128 176.332 176.117 0.145 0.000 1.010 80 I CA -0.129 61.187 61.300 0.026 0.000 1.308 80 I CB 0.381 38.390 38.000 0.015 0.000 1.400 80 I HN 0.482 nan 8.210 nan 0.000 0.488 81 H N 4.948 124.025 119.070 0.012 0.000 2.525 81 H HA 0.137 4.692 4.556 -0.000 0.000 0.340 81 H C 0.538 175.910 175.328 0.073 0.000 1.168 81 H CA -0.581 55.516 56.048 0.080 0.000 1.247 81 H CB 1.899 31.711 29.762 0.084 0.000 1.568 81 H HN 0.655 nan 8.280 nan 0.000 0.536 82 E N 1.441 121.776 120.200 0.225 0.000 2.085 82 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 82 E C -0.279 176.474 176.600 0.255 0.000 0.994 82 E CA 0.864 57.417 56.400 0.255 0.000 0.801 82 E CB 0.065 29.920 29.700 0.258 0.000 0.743 82 E HN 0.389 nan 8.360 nan 0.000 0.453 83 N N 2.248 121.047 118.700 0.165 0.000 2.498 83 N HA 0.159 4.899 4.740 -0.001 0.000 0.287 83 N C -2.315 173.219 175.510 0.039 0.000 1.097 83 N CA -2.151 50.950 53.050 0.085 0.000 0.973 83 N CB 1.148 39.675 38.487 0.066 0.000 1.153 83 N HN 0.078 nan 8.380 nan 0.000 0.472 84 P HA 0.065 nan 4.420 nan 0.000 0.226 84 P C -0.706 176.578 177.300 -0.027 0.000 1.783 84 P CA 0.116 63.188 63.100 -0.048 0.000 0.980 84 P CB -0.038 31.600 31.700 -0.103 0.000 1.967 85 S N 0.251 115.945 115.700 -0.010 0.000 2.536 85 S HA 0.380 4.849 4.470 -0.001 0.000 0.271 85 S C 0.045 174.633 174.600 -0.020 0.000 1.134 85 S CA -0.428 57.764 58.200 -0.012 0.000 0.897 85 S CB 0.877 64.075 63.200 -0.004 0.000 1.094 85 S HN 0.223 nan 8.310 nan 0.000 0.473 86 c N 3.033 121.616 118.600 -0.028 0.000 3.125 86 c HA 0.427 4.997 4.570 -0.001 0.000 0.284 86 c C 0.414 174.482 174.090 -0.037 0.000 1.386 86 c CA -0.484 55.818 56.329 -0.044 0.000 1.763 86 c CB -1.100 41.382 42.510 -0.047 0.000 2.377 86 c HN 0.741 nan 8.230 nan 0.000 0.620 87 E N 3.267 123.453 120.200 -0.024 0.000 2.390 87 E HA 0.203 4.552 4.350 -0.001 0.000 0.261 87 E C -2.146 174.444 176.600 -0.017 0.000 1.076 87 E CA -1.313 55.076 56.400 -0.019 0.000 0.905 87 E CB 0.334 30.027 29.700 -0.012 0.000 0.984 87 E HN 0.287 nan 8.360 nan 0.000 0.427 88 P HA 0.239 nan 4.420 nan 0.000 0.279 88 P C -0.758 176.541 177.300 -0.003 0.000 1.276 88 P CA -0.410 62.683 63.100 -0.011 0.000 0.801 88 P CB 1.168 32.861 31.700 -0.011 0.000 1.127 89 K N 0.178 120.579 120.400 0.002 0.000 2.525 89 K HA 0.193 4.513 4.320 -0.001 0.000 0.254 89 K C -0.619 175.985 176.600 0.007 0.000 0.934 89 K CA -0.538 55.753 56.287 0.006 0.000 0.802 89 K CB 1.623 34.131 32.500 0.012 0.000 1.295 89 K HN 0.281 nan 8.250 nan 0.000 0.433 90 E N 2.676 122.880 120.200 0.006 0.000 2.351 90 E HA -0.045 4.304 4.350 -0.001 0.000 0.266 90 E C -0.896 175.709 176.600 0.008 0.000 1.031 90 E CA 0.540 56.943 56.400 0.006 0.000 0.911 90 E CB 1.145 30.848 29.700 0.004 0.000 0.986 90 E HN 0.474 nan 8.360 nan 0.000 0.446 91 E N 3.524 123.729 120.200 0.008 0.000 2.325 91 E HA 0.094 4.443 4.350 -0.001 0.000 0.248 91 E C -0.982 175.623 176.600 0.007 0.000 0.912 91 E CA -0.218 56.188 56.400 0.009 0.000 0.782 91 E CB 0.287 29.995 29.700 0.013 0.000 1.264 91 E HN 0.427 nan 8.360 nan 0.000 0.417 92 E N 2.481 122.684 120.200 0.006 0.000 2.340 92 E HA -0.279 4.070 4.350 -0.001 0.000 0.240 92 E C 0.601 177.204 176.600 0.004 0.000 1.154 92 E CA 0.451 56.854 56.400 0.005 0.000 0.717 92 E CB -1.519 28.183 29.700 0.005 0.000 1.250 92 E HN 1.075 nan 8.360 nan 0.000 0.386 93 G N 0.397 109.200 108.800 0.004 0.000 2.234 93 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.260 93 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.260 93 G C 0.258 175.160 174.900 0.003 0.000 0.987 93 G CA 0.766 45.867 45.100 0.003 0.000 0.625 93 G HN 0.344 nan 8.290 nan 0.000 0.532 94 K N 0.488 120.891 120.400 0.004 0.000 2.235 94 K HA 0.614 4.934 4.320 -0.001 0.000 0.266 94 K C -0.106 176.496 176.600 0.004 0.000 0.980 94 K CA -1.125 55.164 56.287 0.004 0.000 0.849 94 K CB 0.856 33.359 32.500 0.005 0.000 1.098 94 K HN 0.135 nan 8.250 nan 0.000 0.445 95 L N 5.055 126.279 121.223 0.002 0.000 2.536 95 L HA 0.122 4.461 4.340 -0.001 0.000 0.282 95 L C -0.813 176.057 176.870 0.000 0.000 1.174 95 L CA 0.778 55.618 54.840 0.000 0.000 0.989 95 L CB -0.122 41.935 42.059 -0.002 0.000 1.311 95 L HN 0.569 nan 8.230 nan 0.000 0.455 96 T N 4.880 119.435 114.554 0.003 0.000 2.794 96 T HA 0.498 4.848 4.350 -0.001 0.000 0.296 96 T C 0.549 175.247 174.700 -0.003 0.000 0.949 96 T CA -0.076 62.026 62.100 0.004 0.000 1.101 96 T CB 0.748 69.623 68.868 0.012 0.000 0.905 96 T HN 0.815 nan 8.240 nan 0.000 0.516 97 A N 2.762 125.576 122.820 -0.010 0.000 2.546 97 A HA 0.480 4.799 4.320 -0.001 0.000 0.243 97 A C 1.682 179.244 177.584 -0.036 0.000 1.063 97 A CA 0.200 52.222 52.037 -0.024 0.000 0.757 97 A CB -0.829 18.153 19.000 -0.031 0.000 0.991 97 A HN 1.606 nan 8.150 nan 0.000 0.503 98 G N 1.434 110.206 108.800 -0.047 0.000 2.186 98 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.266 98 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.266 98 G C 0.786 175.663 174.900 -0.039 0.000 0.982 98 G CA 0.696 45.756 45.100 -0.067 0.000 0.670 98 G HN 0.864 nan 8.290 nan 0.000 0.533 99 L N 0.157 121.377 121.223 -0.005 0.000 2.353 99 L HA 0.052 4.392 4.340 -0.001 0.000 0.220 99 L C 2.881 179.770 176.870 0.032 0.000 1.133 99 L CA 1.322 56.177 54.840 0.026 0.000 0.798 99 L CB -0.411 41.664 42.059 0.026 0.000 0.922 99 L HN 0.381 nan 8.230 nan 0.000 0.445 100 G N -0.950 107.858 108.800 0.014 0.000 2.509 100 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 100 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 100 G C 1.569 176.488 174.900 0.033 0.000 1.124 100 G CA 0.639 45.750 45.100 0.018 0.000 0.776 100 G HN 0.483 nan 8.290 nan 0.000 0.547 101 A N -0.325 122.517 122.820 0.035 0.000 2.167 101 A HA 0.503 4.823 4.320 -0.001 0.000 0.214 101 A C 1.737 179.418 177.584 0.162 0.000 1.151 101 A CA 1.410 53.489 52.037 0.070 0.000 0.735 101 A CB -0.515 18.483 19.000 -0.003 0.000 0.802 101 A HN 1.707 nan 8.150 nan 0.000 0.467 102 G N -1.968 106.924 108.800 0.154 0.000 2.642 102 G HA2 0.220 4.180 3.960 -0.001 0.000 0.231 102 G HA3 0.220 4.180 3.960 -0.001 0.000 0.231 102 G C 0.511 175.563 174.900 0.253 0.000 1.338 102 G CA -0.269 44.927 45.100 0.161 0.000 0.883 102 G HN 1.367 nan 8.290 nan 0.000 0.570 103 G N -1.949 106.922 108.800 0.120 0.000 2.525 103 G HA2 0.575 4.535 3.960 -0.001 0.000 0.287 103 G HA3 0.575 4.535 3.960 -0.001 0.000 0.287 103 G C 0.101 174.893 174.900 -0.181 0.000 1.350 103 G CA -0.073 45.029 45.100 0.002 0.000 1.039 103 G HN 0.895 nan 8.290 nan 0.000 0.513 104 H N -1.141 117.567 119.070 -0.603 0.000 2.928 104 H HA -0.006 4.549 4.556 -0.001 0.000 0.338 104 H C -0.398 174.725 175.328 -0.342 0.000 1.047 104 H CA -0.636 55.011 56.048 -0.668 0.000 1.435 104 H CB 0.908 30.237 29.762 -0.722 0.000 1.428 104 H HN 0.456 nan 8.280 nan 0.000 0.590 105 W N 4.588 125.743 121.300 -0.242 0.000 2.417 105 W HA -0.029 4.631 4.660 -0.000 0.000 0.332 105 W C -0.248 176.181 176.519 -0.150 0.000 1.413 105 W CA -0.271 56.956 57.345 -0.195 0.000 1.299 105 W CB -0.050 29.250 29.460 -0.266 0.000 1.304 105 W HN 0.574 nan 8.180 nan 0.000 0.565 106 D N 8.046 128.258 120.400 -0.313 0.000 2.849 106 D HA 0.208 4.848 4.640 -0.001 0.000 0.314 106 D C -1.271 174.821 176.300 -0.347 0.000 1.210 106 D CA -1.245 52.562 54.000 -0.322 0.000 0.756 106 D CB 0.774 41.498 40.800 -0.127 0.000 1.222 106 D HN 0.170 nan 8.370 nan 0.000 0.521 107 P HA -0.113 nan 4.420 nan 0.000 0.222 107 P C 0.695 177.867 177.300 -0.213 0.000 1.147 107 P CA 0.654 63.542 63.100 -0.354 0.000 0.790 107 P CB 0.418 31.833 31.700 -0.474 0.000 0.780 108 K N -0.912 119.347 120.400 -0.235 0.000 2.404 108 K HA 0.246 4.566 4.320 -0.001 0.000 0.194 108 K C 1.005 177.550 176.600 -0.091 0.000 1.023 108 K CA 0.437 56.641 56.287 -0.138 0.000 1.094 108 K CB -0.197 32.219 32.500 -0.141 0.000 0.841 108 K HN 0.093 nan 8.250 nan 0.000 0.523 109 G N 1.592 110.340 108.800 -0.087 0.000 2.295 109 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.287 109 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.287 109 G C 0.786 175.668 174.900 -0.029 0.000 1.055 109 G CA 0.329 45.403 45.100 -0.044 0.000 0.922 109 G HN 0.375 nan 8.290 nan 0.000 0.503 110 A N 0.046 122.852 122.820 -0.024 0.000 1.930 110 A HA 0.256 4.576 4.320 -0.001 0.000 0.217 110 A C 1.901 179.469 177.584 -0.026 0.000 1.175 110 A CA 2.092 54.105 52.037 -0.039 0.000 0.627 110 A CB -0.319 18.638 19.000 -0.072 0.000 0.815 110 A HN 1.420 nan 8.150 nan 0.000 0.443 111 K N -1.328 119.102 120.400 0.049 0.000 3.160 111 K HA -0.219 4.100 4.320 -0.001 0.000 0.280 111 K C -0.335 176.268 176.600 0.006 0.000 1.154 111 K CA 1.226 57.551 56.287 0.064 0.000 0.822 111 K CB -1.914 30.593 32.500 0.011 0.000 1.239 111 K HN 0.978 nan 8.250 nan 0.000 0.489 112 Q N -1.194 118.493 119.800 -0.188 0.000 2.386 112 Q HA 0.387 4.726 4.340 -0.001 0.000 0.274 112 Q C -1.142 174.352 176.000 -0.843 0.000 1.011 112 Q CA -1.233 54.368 55.803 -0.336 0.000 0.867 112 Q CB 1.231 29.852 28.738 -0.194 0.000 1.409 112 Q HN 0.224 nan 8.270 nan 0.000 0.395 113 H N 0.405 119.066 119.070 -0.682 0.000 2.610 113 H HA 0.738 5.293 4.556 -0.001 0.000 0.336 113 H C -0.270 174.844 175.328 -0.356 0.000 1.087 113 H CA 1.348 57.055 56.048 -0.568 0.000 1.405 113 H CB 1.331 30.945 29.762 -0.247 0.000 1.460 113 H HN 0.883 nan 8.280 nan 0.000 0.538 114 G N 2.695 110.999 108.800 -0.827 0.000 2.871 114 G HA2 0.208 4.168 3.960 -0.001 0.000 0.282 114 G HA3 0.208 4.168 3.960 -0.001 0.000 0.282 114 G C -1.514 172.967 174.900 -0.698 0.000 1.212 114 G CA -0.742 43.976 45.100 -0.636 0.000 0.812 114 G HN 0.489 nan 8.290 nan 0.000 0.547 115 Y N 0.370 120.329 120.300 -0.568 0.000 2.300 115 Y HA 0.358 4.907 4.550 -0.001 0.000 0.328 115 Y C -1.236 174.059 175.900 -1.007 0.000 1.270 115 Y CA -1.510 55.925 58.100 -1.107 0.000 1.352 115 Y CB 1.413 39.002 38.460 -1.452 0.000 1.286 115 Y HN 0.198 nan 8.280 nan 0.000 0.536 116 P HA -0.129 nan 4.420 nan 0.000 0.222 116 P C -0.022 177.159 177.300 -0.198 0.000 1.147 116 P CA 1.464 64.291 63.100 -0.455 0.000 0.790 116 P CB -0.035 31.487 31.700 -0.296 0.000 0.780 117 W N -1.144 120.149 121.300 -0.012 0.000 3.102 117 W HA 0.417 5.077 4.660 -0.001 0.000 0.401 117 W C 0.063 176.573 176.519 -0.014 0.000 1.070 117 W CA -0.582 56.752 57.345 -0.018 0.000 1.921 117 W CB -1.065 28.363 29.460 -0.053 0.000 1.118 117 W HN -0.136 nan 8.180 nan 0.000 0.647 118 Q N 1.894 121.657 119.800 -0.061 0.000 2.340 118 Q HA 0.091 4.431 4.340 -0.001 0.000 0.259 118 Q C 0.655 176.636 176.000 -0.032 0.000 0.964 118 Q CA -0.258 55.538 55.803 -0.012 0.000 0.900 118 Q CB 1.146 29.857 28.738 -0.045 0.000 1.228 118 Q HN 0.059 nan 8.270 nan 0.000 0.449 119 D N 2.449 122.849 120.400 -0.001 0.000 2.219 119 D HA -0.133 4.507 4.640 -0.001 0.000 0.205 119 D C 0.219 176.490 176.300 -0.048 0.000 0.970 119 D CA 1.081 55.070 54.000 -0.019 0.000 0.851 119 D CB 0.339 41.138 40.800 -0.002 0.000 0.943 119 D HN 0.658 nan 8.370 nan 0.000 0.488 120 D N -0.062 120.307 120.400 -0.053 0.000 2.722 120 D HA 0.311 4.951 4.640 -0.001 0.000 0.239 120 D C -0.098 176.131 176.300 -0.119 0.000 1.249 120 D CA -0.392 53.565 54.000 -0.072 0.000 0.830 120 D CB -0.023 40.746 40.800 -0.052 0.000 1.025 120 D HN -0.051 nan 8.370 nan 0.000 0.486 121 A N -0.076 122.655 122.820 -0.148 0.000 2.386 121 A HA 0.518 4.838 4.320 -0.001 0.000 0.308 121 A C -0.608 176.869 177.584 -0.179 0.000 1.128 121 A CA -0.909 50.980 52.037 -0.247 0.000 0.789 121 A CB 0.478 19.307 19.000 -0.286 0.000 1.325 121 A HN 0.361 nan 8.150 nan 0.000 0.437 122 H N 0.292 119.294 119.070 -0.114 0.000 3.140 122 H HA -0.020 4.535 4.556 -0.001 0.000 0.316 122 H C 1.010 176.252 175.328 -0.144 0.000 0.986 122 H CA 0.080 56.063 56.048 -0.108 0.000 1.397 122 H CB 0.476 30.241 29.762 0.006 0.000 1.377 122 H HN 0.544 nan 8.280 nan 0.000 0.585 123 L N 3.618 124.769 121.223 -0.120 0.000 2.275 123 L HA -0.004 4.335 4.340 -0.001 0.000 0.215 123 L C 2.195 179.054 176.870 -0.018 0.000 1.119 123 L CA 1.733 56.458 54.840 -0.192 0.000 0.790 123 L CB -0.460 41.280 42.059 -0.532 0.000 0.919 123 L HN 0.816 nan 8.230 nan 0.000 0.443 124 G N -1.567 107.279 108.800 0.077 0.000 2.920 124 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.208 124 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.208 124 G C 0.026 174.968 174.900 0.069 0.000 1.159 124 G CA -0.168 45.043 45.100 0.185 0.000 0.784 124 G HN 0.322 nan 8.290 nan 0.000 0.535 125 D N 1.167 121.607 120.400 0.068 0.000 2.344 125 D HA 0.289 4.928 4.640 -0.001 0.000 0.253 125 D C 0.568 176.873 176.300 0.008 0.000 1.255 125 D CA 0.307 54.354 54.000 0.078 0.000 0.894 125 D CB 1.292 42.061 40.800 -0.052 0.000 1.067 125 D HN 0.125 nan 8.370 nan 0.000 0.492 126 L N 3.213 124.442 121.223 0.010 0.000 2.365 126 L HA 0.484 4.823 4.340 -0.001 0.000 0.267 126 L C -2.123 174.828 176.870 0.136 0.000 1.033 126 L CA -2.238 52.557 54.840 -0.075 0.000 0.802 126 L CB 0.861 42.647 42.059 -0.454 0.000 1.267 126 L HN 0.020 nan 8.230 nan 0.000 0.457 127 P HA 0.086 nan 4.420 nan 0.000 0.272 127 P C -0.844 176.656 177.300 0.334 0.000 1.223 127 P CA -0.265 63.004 63.100 0.282 0.000 0.784 127 P CB 0.604 32.474 31.700 0.283 0.000 0.923 128 A N 3.124 126.133 122.820 0.315 0.000 2.483 128 A HA 0.206 4.525 4.320 -0.001 0.000 0.238 128 A C -0.101 177.557 177.584 0.123 0.000 1.070 128 A CA 0.057 52.211 52.037 0.196 0.000 0.770 128 A CB -0.418 18.662 19.000 0.134 0.000 1.008 128 A HN 0.521 nan 8.150 nan 0.000 0.497 129 L N 1.772 123.010 121.223 0.025 0.000 2.334 129 L HA 0.401 4.741 4.340 -0.001 0.000 0.277 129 L C 0.175 177.048 176.870 0.006 0.000 1.075 129 L CA 0.369 55.147 54.840 -0.103 0.000 0.804 129 L CB 1.368 43.213 42.059 -0.358 0.000 1.174 129 L HN 0.769 nan 8.230 nan 0.000 0.438 130 T N 3.796 118.352 114.554 0.003 0.000 2.758 130 T HA 0.431 4.781 4.350 -0.001 0.000 0.285 130 T C -0.143 174.582 174.700 0.041 0.000 0.981 130 T CA -0.314 61.809 62.100 0.038 0.000 0.965 130 T CB 1.353 70.244 68.868 0.037 0.000 0.927 130 T HN 0.285 nan 8.240 nan 0.000 0.448 131 V N 5.879 125.847 119.914 0.090 0.000 2.370 131 V HA 0.379 4.499 4.120 -0.001 0.000 0.283 131 V C 0.431 176.562 176.094 0.063 0.000 1.023 131 V CA -0.812 61.533 62.300 0.074 0.000 0.857 131 V CB 0.987 32.887 31.823 0.128 0.000 0.985 131 V HN 0.759 nan 8.190 nan 0.000 0.443 132 L N 2.775 124.026 121.223 0.047 0.000 2.475 132 L HA 0.247 4.587 4.340 -0.001 0.000 0.250 132 L C 1.891 178.808 176.870 0.078 0.000 1.224 132 L CA -0.334 54.545 54.840 0.066 0.000 0.821 132 L CB 0.019 42.114 42.059 0.059 0.000 1.141 132 L HN 0.717 nan 8.230 nan 0.000 0.494 133 H N 0.718 119.797 119.070 0.016 0.000 2.426 133 H HA -0.195 4.360 4.556 -0.001 0.000 0.298 133 H C 1.400 176.735 175.328 0.012 0.000 1.107 133 H CA 2.113 58.170 56.048 0.014 0.000 1.298 133 H CB 0.061 29.829 29.762 0.010 0.000 1.377 133 H HN 0.729 nan 8.280 nan 0.000 0.519 134 D N -1.153 119.274 120.400 0.045 0.000 2.324 134 D HA 0.074 4.713 4.640 -0.001 0.000 0.235 134 D C 1.556 177.834 176.300 -0.036 0.000 1.095 134 D CA 0.688 54.685 54.000 -0.005 0.000 0.871 134 D CB -0.665 40.159 40.800 0.040 0.000 0.906 134 D HN 0.537 nan 8.370 nan 0.000 0.522 135 G N 0.092 108.865 108.800 -0.045 0.000 2.162 135 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 135 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 135 G C 0.441 175.323 174.900 -0.031 0.000 0.976 135 G CA 0.697 45.772 45.100 -0.042 0.000 0.655 135 G HN 0.825 nan 8.290 nan 0.000 0.533 136 T N -2.285 112.260 114.554 -0.015 0.000 2.943 136 T HA 0.871 5.220 4.350 -0.001 0.000 0.284 136 T C -0.139 174.552 174.700 -0.015 0.000 1.015 136 T CA 0.239 62.329 62.100 -0.017 0.000 1.042 136 T CB 2.457 71.322 68.868 -0.006 0.000 1.055 136 T HN 1.823 nan 8.240 nan 0.000 0.500 137 A N 1.324 124.127 122.820 -0.028 0.000 2.414 137 A HA 0.659 4.979 4.320 -0.001 0.000 0.286 137 A C 0.565 178.132 177.584 -0.028 0.000 1.073 137 A CA -0.416 51.601 52.037 -0.034 0.000 0.727 137 A CB 0.992 19.948 19.000 -0.074 0.000 1.215 137 A HN 1.203 nan 8.150 nan 0.000 0.430 138 T N -1.659 112.890 114.554 -0.010 0.000 3.130 138 T HA 0.191 4.541 4.350 -0.001 0.000 0.288 138 T C 0.267 174.976 174.700 0.015 0.000 0.936 138 T CA -0.058 62.044 62.100 0.002 0.000 0.897 138 T CB -0.439 68.433 68.868 0.008 0.000 1.178 138 T HN 0.588 nan 8.240 nan 0.000 0.543 139 N N 3.793 122.502 118.700 0.015 0.000 2.442 139 N HA 0.192 4.932 4.740 -0.001 0.000 0.265 139 N C -2.534 173.006 175.510 0.050 0.000 1.138 139 N CA -1.172 51.898 53.050 0.032 0.000 0.956 139 N CB 1.272 39.779 38.487 0.034 0.000 1.067 139 N HN 0.215 nan 8.380 nan 0.000 0.474 140 P HA 0.093 nan 4.420 nan 0.000 0.277 140 P C -0.714 176.675 177.300 0.148 0.000 1.240 140 P CA -0.318 62.852 63.100 0.116 0.000 0.798 140 P CB 1.343 33.106 31.700 0.104 0.000 0.979 141 V N -0.013 120.037 119.914 0.227 0.000 2.925 141 V HA 0.623 4.743 4.120 -0.001 0.000 0.311 141 V C -0.834 175.459 176.094 0.331 0.000 1.104 141 V CA -1.251 61.202 62.300 0.255 0.000 0.954 141 V CB 1.782 33.764 31.823 0.264 0.000 1.022 141 V HN 0.423 nan 8.190 nan 0.000 0.427 142 L N 3.420 124.814 121.223 0.285 0.000 2.317 142 L HA 0.938 5.277 4.340 -0.001 0.000 0.281 142 L C 0.288 177.342 176.870 0.306 0.000 1.024 142 L CA -0.211 54.807 54.840 0.297 0.000 0.810 142 L CB 1.452 43.643 42.059 0.219 0.000 1.240 142 L HN 1.137 nan 8.230 nan 0.000 0.427 143 A N 7.008 130.032 122.820 0.339 0.000 2.511 143 A HA 0.553 4.873 4.320 -0.001 0.000 0.340 143 A C -1.835 175.890 177.584 0.235 0.000 1.396 143 A CA -1.198 51.001 52.037 0.269 0.000 0.887 143 A CB -0.056 19.130 19.000 0.311 0.000 1.145 143 A HN 0.717 nan 8.150 nan 0.000 0.497 144 P HA -0.198 nan 4.420 nan 0.000 0.219 144 P C 0.988 178.370 177.300 0.137 0.000 1.146 144 P CA 1.086 64.299 63.100 0.188 0.000 0.808 144 P CB 0.235 32.061 31.700 0.210 0.000 0.779 145 R N -0.916 119.658 120.500 0.123 0.000 2.275 145 R HA 0.192 4.532 4.340 -0.001 0.000 0.199 145 R C 0.834 177.184 176.300 0.085 0.000 0.989 145 R CA 0.107 56.255 56.100 0.081 0.000 1.016 145 R CB -0.183 30.147 30.300 0.049 0.000 0.918 145 R HN 0.276 nan 8.270 nan 0.000 0.473 146 L N 1.356 122.656 121.223 0.127 0.000 2.272 146 L HA 0.246 4.585 4.340 -0.001 0.000 0.289 146 L C 0.783 177.686 176.870 0.056 0.000 1.032 146 L CA -0.449 54.480 54.840 0.148 0.000 0.810 146 L CB 1.442 43.654 42.059 0.256 0.000 1.205 146 L HN -0.150 nan 8.230 nan 0.000 0.422 147 K N 1.081 121.456 120.400 -0.042 0.000 2.329 147 K HA 0.257 4.577 4.320 -0.001 0.000 0.198 147 K C 0.348 176.657 176.600 -0.484 0.000 1.085 147 K CA 0.598 56.707 56.287 -0.296 0.000 0.961 147 K CB 0.540 32.765 32.500 -0.459 0.000 0.971 147 K HN 0.486 nan 8.250 nan 0.000 0.502 148 H N 0.184 119.298 119.070 0.074 0.000 2.690 148 H HA 0.263 4.819 4.556 -0.001 0.000 0.368 148 H C 1.347 176.704 175.328 0.049 0.000 1.150 148 H CA -0.510 55.568 56.048 0.051 0.000 1.174 148 H CB 2.064 31.856 29.762 0.050 0.000 1.684 148 H HN -0.203 nan 8.280 nan 0.000 0.538 149 L N 0.471 121.776 121.223 0.136 0.000 2.042 149 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 149 L C 1.446 178.360 176.870 0.073 0.000 1.076 149 L CA 1.275 56.151 54.840 0.061 0.000 0.749 149 L CB -0.164 41.908 42.059 0.022 0.000 0.893 149 L HN 0.541 nan 8.230 nan 0.000 0.432 150 D N -0.028 120.426 120.400 0.090 0.000 2.265 150 D HA -0.174 4.466 4.640 -0.001 0.000 0.208 150 D C 1.690 178.049 176.300 0.097 0.000 0.977 150 D CA 0.990 55.029 54.000 0.065 0.000 0.871 150 D CB -0.205 40.622 40.800 0.044 0.000 0.925 150 D HN 0.331 nan 8.370 nan 0.000 0.485 151 D N -0.407 120.092 120.400 0.164 0.000 2.178 151 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 151 D C 2.129 178.534 176.300 0.176 0.000 0.974 151 D CA 0.695 54.835 54.000 0.233 0.000 0.841 151 D CB 0.033 41.019 40.800 0.311 0.000 0.953 151 D HN 0.285 nan 8.370 nan 0.000 0.478 152 V N -1.885 118.083 119.914 0.090 0.000 3.650 152 V HA 0.209 4.329 4.120 -0.001 0.000 0.271 152 V C 0.791 176.882 176.094 -0.005 0.000 1.281 152 V CA -0.258 62.033 62.300 -0.015 0.000 1.120 152 V CB -0.404 31.446 31.823 0.046 0.000 0.856 152 V HN -0.115 nan 8.190 nan 0.000 0.443 153 R N 1.353 121.836 120.500 -0.028 0.000 2.590 153 R HA 0.472 4.812 4.340 -0.001 0.000 0.274 153 R C 1.304 177.448 176.300 -0.260 0.000 1.061 153 R CA 0.804 56.847 56.100 -0.094 0.000 1.081 153 R CB 0.332 30.596 30.300 -0.061 0.000 0.984 153 R HN 0.654 nan 8.270 nan 0.000 0.448 154 G N 1.240 109.866 108.800 -0.291 0.000 2.132 154 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.234 154 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.234 154 G C -0.174 174.286 174.900 -0.733 0.000 0.989 154 G CA -0.246 44.585 45.100 -0.449 0.000 0.676 154 G HN 0.688 nan 8.290 nan 0.000 0.522 155 H N -0.530 118.416 119.070 -0.208 0.000 2.960 155 H HA 0.801 5.356 4.556 -0.000 0.000 0.303 155 H C 0.187 175.434 175.328 -0.133 0.000 1.412 155 H CA 0.113 56.015 56.048 -0.244 0.000 1.227 155 H CB 1.539 30.996 29.762 -0.508 0.000 1.912 155 H HN 0.587 nan 8.280 nan 0.000 0.583 156 S N 0.617 116.352 115.700 0.060 0.000 2.599 156 S HA 0.667 5.137 4.470 -0.001 0.000 0.294 156 S C -0.190 174.428 174.600 0.030 0.000 1.094 156 S CA -0.948 57.270 58.200 0.030 0.000 0.931 156 S CB 1.406 64.616 63.200 0.016 0.000 1.093 156 S HN 0.557 nan 8.310 nan 0.000 0.488 157 I N -0.456 120.122 120.570 0.013 0.000 2.378 157 I HA 0.750 4.920 4.170 -0.001 0.000 0.291 157 I C -0.869 175.235 176.117 -0.022 0.000 0.992 157 I CA -0.920 60.369 61.300 -0.019 0.000 1.154 157 I CB 1.518 39.551 38.000 0.056 0.000 1.315 157 I HN 0.622 nan 8.210 nan 0.000 0.448 158 M N 7.246 126.809 119.600 -0.062 0.000 2.383 158 M HA 0.619 5.099 4.480 -0.001 0.000 0.325 158 M C -1.384 174.903 176.300 -0.021 0.000 1.092 158 M CA -0.416 54.789 55.300 -0.158 0.000 0.961 158 M CB 1.915 34.227 32.600 -0.479 0.000 1.672 158 M HN 0.599 nan 8.290 nan 0.000 0.438 159 I N 4.692 125.207 120.570 -0.091 0.000 2.389 159 I HA 0.342 4.512 4.170 -0.001 0.000 0.288 159 I C -0.330 175.699 176.117 -0.145 0.000 0.999 159 I CA -0.726 60.564 61.300 -0.018 0.000 1.129 159 I CB 1.133 39.094 38.000 -0.064 0.000 1.288 159 I HN 0.599 nan 8.210 nan 0.000 0.444 160 H N 3.260 122.357 119.070 0.046 0.000 2.495 160 H HA 0.169 4.725 4.556 -0.000 0.000 0.350 160 H C 0.995 176.433 175.328 0.183 0.000 1.202 160 H CA -0.040 56.064 56.048 0.093 0.000 1.322 160 H CB 1.801 31.639 29.762 0.126 0.000 1.544 160 H HN 0.663 nan 8.280 nan 0.000 0.565 161 T N -0.659 114.054 114.554 0.265 0.000 2.857 161 T HA 0.006 4.355 4.350 -0.001 0.000 0.266 161 T C 1.227 176.068 174.700 0.235 0.000 1.048 161 T CA 0.561 62.812 62.100 0.251 0.000 1.139 161 T CB -0.247 68.703 68.868 0.135 0.000 0.874 161 T HN 0.568 nan 8.240 nan 0.000 0.455 162 G N 0.070 108.971 108.800 0.167 0.000 2.537 162 G HA2 0.581 4.541 3.960 -0.001 0.000 0.297 162 G HA3 0.581 4.541 3.960 -0.001 0.000 0.297 162 G C 0.411 175.314 174.900 0.006 0.000 1.310 162 G CA -0.454 44.673 45.100 0.044 0.000 1.027 162 G HN 0.520 nan 8.290 nan 0.000 0.505 163 G N -1.687 107.078 108.800 -0.059 0.000 2.666 163 G HA2 0.453 4.413 3.960 -0.001 0.000 0.207 163 G HA3 0.453 4.413 3.960 -0.001 0.000 0.207 163 G C -1.118 173.752 174.900 -0.049 0.000 1.481 163 G CA -0.028 45.030 45.100 -0.069 0.000 1.071 163 G HN 0.569 nan 8.290 nan 0.000 0.572 164 D N -0.771 119.574 120.400 -0.091 0.000 2.591 164 D HA 0.092 4.732 4.640 -0.001 0.000 0.222 164 D C 0.039 176.156 176.300 -0.304 0.000 1.360 164 D CA -0.619 53.277 54.000 -0.173 0.000 0.967 164 D CB 0.760 41.444 40.800 -0.193 0.000 1.456 164 D HN 0.278 nan 8.370 nan 0.000 0.588 165 N N 2.827 121.406 118.700 -0.203 0.000 2.270 165 N HA -0.059 4.681 4.740 -0.001 0.000 0.198 165 N C -0.162 175.229 175.510 -0.198 0.000 1.117 165 N CA 0.059 53.032 53.050 -0.129 0.000 0.845 165 N CB -0.282 38.174 38.487 -0.051 0.000 0.980 165 N HN 0.474 nan 8.380 nan 0.000 0.486 166 H N -1.062 117.899 119.070 -0.182 0.000 2.770 166 H HA -0.153 4.402 4.556 -0.001 0.000 0.309 166 H C -0.645 174.335 175.328 -0.580 0.000 1.206 166 H CA 1.106 56.814 56.048 -0.567 0.000 1.147 166 H CB -1.880 27.186 29.762 -1.160 0.000 1.422 166 H HN 0.505 nan 8.280 nan 0.000 0.420 167 S N -1.095 114.540 115.700 -0.109 0.000 2.615 167 S HA 0.291 4.761 4.470 -0.001 0.000 0.269 167 S C 0.025 174.645 174.600 0.033 0.000 1.161 167 S CA -0.655 57.505 58.200 -0.066 0.000 0.817 167 S CB 1.750 64.930 63.200 -0.033 0.000 1.131 167 S HN 0.156 nan 8.310 nan 0.000 0.467 168 D N 0.845 121.259 120.400 0.022 0.000 2.363 168 D HA 0.178 4.818 4.640 -0.001 0.000 0.214 168 D C -0.380 175.950 176.300 0.051 0.000 1.093 168 D CA 0.406 54.413 54.000 0.011 0.000 0.837 168 D CB 0.107 40.902 40.800 -0.008 0.000 0.948 168 D HN 0.555 nan 8.370 nan 0.000 0.507 169 H N 0.488 119.538 119.070 -0.033 0.000 2.589 169 H HA 0.265 4.821 4.556 -0.001 0.000 0.351 169 H C -1.965 173.352 175.328 -0.018 0.000 1.074 169 H CA -1.522 54.512 56.048 -0.023 0.000 1.203 169 H CB 2.342 32.095 29.762 -0.015 0.000 1.558 169 H HN -0.276 nan 8.280 nan 0.000 0.522 170 P HA 0.161 nan 4.420 nan 0.000 0.240 170 P C -0.346 176.854 177.300 -0.168 0.000 1.190 170 P CA 0.286 63.063 63.100 -0.537 0.000 0.781 170 P CB 0.669 32.064 31.700 -0.509 0.000 0.931 171 A N 1.653 124.393 122.820 -0.134 0.000 2.340 171 A HA 0.666 4.985 4.320 -0.001 0.000 0.331 171 A C -2.633 174.904 177.584 -0.079 0.000 1.140 171 A CA -2.236 49.750 52.037 -0.086 0.000 0.801 171 A CB 0.677 19.626 19.000 -0.086 0.000 1.234 171 A HN -0.076 nan 8.150 nan 0.000 0.469 172 P HA 0.205 nan 4.420 nan 0.000 0.269 172 P C -0.008 177.181 177.300 -0.184 0.000 1.209 172 P CA 0.336 63.373 63.100 -0.105 0.000 0.776 172 P CB 0.439 32.084 31.700 -0.092 0.000 0.876 173 L N 1.042 122.106 121.223 -0.265 0.000 3.678 173 L HA -0.293 4.047 4.340 -0.001 0.000 0.425 173 L C 1.298 177.802 176.870 -0.610 0.000 1.240 173 L CA 0.671 55.154 54.840 -0.595 0.000 0.876 173 L CB -2.702 38.994 42.059 -0.606 0.000 1.766 173 L HN 0.865 nan 8.230 nan 0.000 0.917 174 G N -1.474 107.187 108.800 -0.233 0.000 2.189 174 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.267 174 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.267 174 G C 1.152 175.982 174.900 -0.117 0.000 0.975 174 G CA 0.679 45.724 45.100 -0.091 0.000 0.644 174 G HN 2.016 nan 8.290 nan 0.000 0.537 175 G N -1.397 107.321 108.800 -0.136 0.000 2.136 175 G HA2 0.109 4.069 3.960 -0.001 0.000 0.242 175 G HA3 0.109 4.069 3.960 -0.001 0.000 0.242 175 G C 1.907 176.760 174.900 -0.079 0.000 0.989 175 G CA 1.071 46.114 45.100 -0.095 0.000 0.682 175 G HN 1.910 nan 8.290 nan 0.000 0.522 176 G N 0.011 108.731 108.800 -0.133 0.000 2.422 176 G HA2 0.378 4.338 3.960 -0.001 0.000 0.218 176 G HA3 0.378 4.338 3.960 -0.001 0.000 0.218 176 G C 1.974 176.895 174.900 0.035 0.000 1.146 176 G CA 1.832 46.857 45.100 -0.126 0.000 0.769 176 G HN 2.234 nan 8.290 nan 0.000 0.547 177 G N 0.119 108.931 108.800 0.020 0.000 2.552 177 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.265 177 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.265 177 G C -2.137 172.906 174.900 0.238 0.000 1.234 177 G CA -0.080 45.078 45.100 0.098 0.000 0.944 177 G HN 0.556 nan 8.290 nan 0.000 0.568 178 P HA 0.269 nan 4.420 nan 0.000 0.267 178 P C -0.012 177.368 177.300 0.134 0.000 1.201 178 P CA 0.310 63.493 63.100 0.138 0.000 0.775 178 P CB 0.227 31.972 31.700 0.074 0.000 0.854 179 R N 2.203 122.701 120.500 -0.004 0.000 2.202 179 R HA 0.312 4.652 4.340 -0.001 0.000 0.334 179 R C 1.084 177.308 176.300 -0.128 0.000 1.036 179 R CA -0.238 55.742 56.100 -0.200 0.000 0.878 179 R CB 0.518 30.687 30.300 -0.218 0.000 1.067 179 R HN 0.595 nan 8.270 nan 0.000 0.457 180 M N 1.680 121.196 119.600 -0.141 0.000 2.556 180 M HA 0.234 4.713 4.480 -0.001 0.000 0.264 180 M C -0.146 176.084 176.300 -0.117 0.000 1.163 180 M CA 1.071 56.312 55.300 -0.099 0.000 1.186 180 M CB 0.756 33.307 32.600 -0.082 0.000 1.321 180 M HN 0.622 nan 8.290 nan 0.000 0.485 181 A N -0.639 122.095 122.820 -0.144 0.000 2.556 181 A HA 0.668 4.988 4.320 -0.001 0.000 0.294 181 A C -1.520 175.996 177.584 -0.114 0.000 1.091 181 A CA -0.671 51.296 52.037 -0.116 0.000 0.704 181 A CB 1.582 20.513 19.000 -0.115 0.000 1.300 181 A HN 0.501 nan 8.150 nan 0.000 0.406 182 c N -0.025 118.528 118.600 -0.079 0.000 3.284 182 c HA 0.904 5.474 4.570 -0.001 0.000 0.338 182 c C -0.084 173.988 174.090 -0.030 0.000 1.237 182 c CA 0.600 56.887 56.329 -0.069 0.000 1.276 182 c CB 1.102 43.546 42.510 -0.111 0.000 1.601 182 c HN 2.003 nan 8.230 nan 0.000 0.494 183 G N 2.061 110.857 108.800 -0.007 0.000 2.696 183 G HA2 0.648 4.608 3.960 -0.001 0.000 0.295 183 G HA3 0.648 4.608 3.960 -0.001 0.000 0.295 183 G C -1.814 173.090 174.900 0.007 0.000 1.398 183 G CA -0.347 44.758 45.100 0.009 0.000 0.920 183 G HN 0.966 nan 8.290 nan 0.000 0.492 184 V N 1.770 121.684 119.914 0.001 0.000 2.427 184 V HA 0.368 4.487 4.120 -0.001 0.000 0.286 184 V C 0.212 176.304 176.094 -0.004 0.000 1.034 184 V CA -0.553 61.742 62.300 -0.008 0.000 0.893 184 V CB 1.389 33.199 31.823 -0.021 0.000 0.982 184 V HN 0.576 nan 8.190 nan 0.000 0.452 185 I N 6.817 127.382 120.570 -0.008 0.000 2.337 185 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 185 I C 0.463 176.555 176.117 -0.040 0.000 1.046 185 I CA 0.002 61.298 61.300 -0.008 0.000 1.324 185 I CB 0.139 38.142 38.000 0.004 0.000 1.409 185 I HN 0.721 nan 8.210 nan 0.000 0.494 186 K N 0.000 120.382 120.400 -0.030 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 -0.039 0.000 0.838 186 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543