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 1d3k_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVQHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.006 54.000 0.010 0.000 0.868 3 D CB 0.000 40.805 40.800 0.008 0.000 0.688 4 K N 0.140 120.540 120.400 0.001 0.000 10.719 4 K HA -0.036 4.284 4.320 -0.000 0.000 1.185 4 K C -1.159 175.441 176.600 -0.000 0.000 2.116 4 K CA -0.353 55.934 56.287 -0.000 0.000 0.712 4 K CB -0.683 31.820 32.500 0.006 0.000 1.316 4 K HN 0.467 nan 8.250 nan 0.000 0.443 5 T N 1.685 116.238 114.554 -0.002 0.000 2.851 5 T HA 0.338 4.688 4.350 -0.000 0.000 0.298 5 T C -0.193 174.520 174.700 0.022 0.000 0.977 5 T CA -0.524 61.576 62.100 0.001 0.000 1.126 5 T CB 0.747 69.612 68.868 -0.006 0.000 0.916 5 T HN 0.243 nan 8.240 nan 0.000 0.529 6 V N 5.239 125.179 119.914 0.043 0.000 2.357 6 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 6 V C 0.366 176.525 176.094 0.108 0.000 1.018 6 V CA -0.882 61.470 62.300 0.087 0.000 0.841 6 V CB 1.126 33.050 31.823 0.169 0.000 0.991 6 V HN 0.744 nan 8.190 nan 0.000 0.437 7 R N 4.655 125.193 120.500 0.064 0.000 2.248 7 R HA 0.198 4.538 4.340 -0.000 0.000 0.337 7 R C -0.541 175.804 176.300 0.075 0.000 1.106 7 R CA -0.269 55.871 56.100 0.065 0.000 0.959 7 R CB 0.812 31.120 30.300 0.014 0.000 1.075 7 R HN 0.685 nan 8.270 nan 0.000 0.480 8 W N 4.497 125.818 121.300 0.035 0.000 2.315 8 W HA 0.173 4.833 4.660 -0.000 0.000 0.316 8 W C -0.417 176.125 176.519 0.039 0.000 1.211 8 W CA -1.091 56.291 57.345 0.062 0.000 1.201 8 W CB 1.375 30.908 29.460 0.123 0.000 1.184 8 W HN 0.447 nan 8.180 nan 0.000 0.544 9 c N 6.660 125.182 118.600 -0.130 0.000 2.256 9 c HA 0.646 5.216 4.570 -0.000 0.000 0.333 9 c C 0.513 174.711 174.090 0.180 0.000 1.183 9 c CA -0.312 56.024 56.329 0.013 0.000 1.692 9 c CB -1.436 41.024 42.510 -0.085 0.000 2.274 9 c HN 0.551 nan 8.230 nan 0.000 0.509 10 A N 5.470 128.402 122.820 0.186 0.000 2.301 10 A HA 0.622 4.942 4.320 -0.000 0.000 0.298 10 A C -0.355 177.278 177.584 0.082 0.000 1.185 10 A CA -0.295 51.841 52.037 0.164 0.000 0.830 10 A CB 0.645 19.723 19.000 0.129 0.000 1.112 10 A HN 0.787 nan 8.150 nan 0.000 0.508 11 V N 3.195 123.155 119.914 0.076 0.000 2.320 11 V HA 0.508 4.628 4.120 -0.000 0.000 0.265 11 V C 0.681 176.761 176.094 -0.024 0.000 1.048 11 V CA 0.834 63.149 62.300 0.025 0.000 0.865 11 V CB -0.529 31.322 31.823 0.046 0.000 1.043 11 V HN 1.371 nan 8.190 nan 0.000 0.474 12 S N 3.516 119.184 115.700 -0.053 0.000 3.845 12 S HA -0.160 4.310 4.470 -0.000 0.000 0.641 12 S C 1.384 175.913 174.600 -0.118 0.000 1.900 12 S CA 0.501 58.640 58.200 -0.102 0.000 2.062 12 S CB -0.182 62.931 63.200 -0.146 0.000 0.327 12 S HN 0.890 nan 8.310 nan 0.000 1.788 13 E N 0.717 120.787 120.200 -0.216 0.000 2.049 13 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 13 E C 1.717 178.192 176.600 -0.207 0.000 1.007 13 E CA 2.552 58.800 56.400 -0.255 0.000 0.809 13 E CB -0.779 28.703 29.700 -0.362 0.000 0.749 13 E HN 0.854 nan 8.360 nan 0.000 0.450 14 H N 0.588 119.651 119.070 -0.010 0.000 2.353 14 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 14 H C 2.211 177.546 175.328 0.011 0.000 1.090 14 H CA 1.226 57.279 56.048 0.007 0.000 1.327 14 H CB 0.072 29.868 29.762 0.058 0.000 1.383 14 H HN 0.215 nan 8.280 nan 0.000 0.508 15 E N 0.644 120.915 120.200 0.119 0.000 2.072 15 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 15 E C 2.528 179.160 176.600 0.054 0.000 0.985 15 E CA 0.650 57.103 56.400 0.089 0.000 0.801 15 E CB -0.090 29.663 29.700 0.088 0.000 0.750 15 E HN 0.496 nan 8.360 nan 0.000 0.452 16 A N 0.970 123.802 122.820 0.019 0.000 1.940 16 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 16 A C 2.375 179.949 177.584 -0.017 0.000 1.176 16 A CA 1.925 53.965 52.037 0.006 0.000 0.631 16 A CB -0.822 18.164 19.000 -0.023 0.000 0.814 16 A HN 0.173 nan 8.150 nan 0.000 0.446 17 T N -0.547 113.970 114.554 -0.061 0.000 2.777 17 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 17 T C 1.985 176.632 174.700 -0.087 0.000 1.040 17 T CA 1.642 63.655 62.100 -0.145 0.000 1.141 17 T CB -0.156 68.501 68.868 -0.352 0.000 0.868 17 T HN 0.618 nan 8.240 nan 0.000 0.444 18 K N 0.214 120.619 120.400 0.008 0.000 2.097 18 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 18 K C 2.640 179.324 176.600 0.140 0.000 1.049 18 K CA 1.135 57.516 56.287 0.157 0.000 0.933 18 K CB -0.497 32.110 32.500 0.178 0.000 0.717 18 K HN 0.352 nan 8.250 nan 0.000 0.442 19 c N 1.908 120.562 118.600 0.090 0.000 2.429 19 c HA -0.106 4.464 4.570 -0.000 0.000 0.277 19 c C 2.969 177.101 174.090 0.071 0.000 1.262 19 c CA 1.575 57.979 56.329 0.125 0.000 1.733 19 c CB -0.902 41.680 42.510 0.119 0.000 2.010 19 c HN 0.689 nan 8.230 nan 0.000 0.483 20 Q N -0.153 119.651 119.800 0.007 0.000 2.167 20 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 20 Q C 2.063 178.002 176.000 -0.100 0.000 0.970 20 Q CA 2.211 57.985 55.803 -0.048 0.000 0.855 20 Q CB -0.414 28.293 28.738 -0.052 0.000 0.911 20 Q HN 0.604 nan 8.270 nan 0.000 0.438 21 S N 0.360 116.010 115.700 -0.082 0.000 2.383 21 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 21 S C 1.323 175.636 174.600 -0.478 0.000 1.026 21 S CA 0.847 58.950 58.200 -0.161 0.000 0.981 21 S CB -0.416 62.800 63.200 0.025 0.000 0.818 21 S HN 0.498 nan 8.310 nan 0.000 0.472 22 F N 3.216 122.751 119.950 -0.692 0.000 2.069 22 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 22 F C 2.343 177.860 175.800 -0.473 0.000 1.113 22 F CA 1.623 59.160 58.000 -0.771 0.000 1.214 22 F CB -0.896 37.936 39.000 -0.280 0.000 0.978 22 F HN 0.081 nan 8.300 nan 0.000 0.474 23 R N 0.314 120.618 120.500 -0.326 0.000 2.080 23 R HA -0.188 4.151 4.340 -0.000 0.000 0.236 23 R C 1.962 178.076 176.300 -0.310 0.000 1.137 23 R CA 2.234 58.118 56.100 -0.361 0.000 0.943 23 R CB -0.698 29.472 30.300 -0.217 0.000 0.846 23 R HN 0.232 nan 8.270 nan 0.000 0.431 24 D N -0.289 119.932 120.400 -0.299 0.000 2.117 24 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 24 D C 1.979 178.054 176.300 -0.375 0.000 0.987 24 D CA 1.206 55.011 54.000 -0.324 0.000 0.829 24 D CB -0.473 40.110 40.800 -0.361 0.000 0.961 24 D HN 0.458 nan 8.370 nan 0.000 0.460 25 H N -0.480 118.360 119.070 -0.383 0.000 2.428 25 H HA 0.041 4.597 4.556 -0.000 0.000 0.296 25 H C 2.105 177.342 175.328 -0.152 0.000 1.062 25 H CA 0.638 56.481 56.048 -0.342 0.000 1.350 25 H CB 0.112 29.424 29.762 -0.751 0.000 1.403 25 H HN 0.108 nan 8.280 nan 0.000 0.533 26 M N 0.702 120.230 119.600 -0.120 0.000 2.296 26 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 26 M C 2.066 178.319 176.300 -0.078 0.000 1.064 26 M CA 0.989 56.271 55.300 -0.030 0.000 1.109 26 M CB -0.516 31.941 32.600 -0.238 0.000 1.396 26 M HN 0.146 nan 8.290 nan 0.000 0.430 27 K N 0.063 120.387 120.400 -0.127 0.000 2.097 27 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 27 K C 2.042 178.599 176.600 -0.071 0.000 1.050 27 K CA 1.722 57.944 56.287 -0.109 0.000 0.938 27 K CB -0.012 32.410 32.500 -0.130 0.000 0.718 27 K HN 0.380 nan 8.250 nan 0.000 0.442 28 S N -0.081 115.589 115.700 -0.050 0.000 2.489 28 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 28 S C 1.848 176.450 174.600 0.004 0.000 0.995 28 S CA 0.871 59.063 58.200 -0.014 0.000 0.934 28 S CB -0.046 63.160 63.200 0.010 0.000 0.771 28 S HN 0.166 nan 8.310 nan 0.000 0.522 29 V N -2.182 117.722 119.914 -0.017 0.000 3.455 29 V HA 0.488 4.608 4.120 -0.000 0.000 0.250 29 V C 0.589 176.576 176.094 -0.179 0.000 1.230 29 V CA -0.497 61.727 62.300 -0.126 0.000 1.105 29 V CB -0.508 31.107 31.823 -0.347 0.000 0.850 29 V HN 0.277 nan 8.190 nan 0.000 0.461 30 I N 3.827 124.312 120.570 -0.141 0.000 2.428 30 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 30 I C -1.853 174.231 176.117 -0.054 0.000 1.019 30 I CA -2.734 58.507 61.300 -0.099 0.000 1.351 30 I CB 0.721 38.671 38.000 -0.084 0.000 1.412 30 I HN 0.227 nan 8.210 nan 0.000 0.513 31 P HA 0.080 nan 4.420 nan 0.000 0.271 31 P C 0.796 178.082 177.300 -0.022 0.000 1.244 31 P CA -0.189 62.900 63.100 -0.018 0.000 0.793 31 P CB 0.346 32.044 31.700 -0.004 0.000 0.984 32 S N -0.179 115.510 115.700 -0.018 0.000 2.399 32 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 32 S C 0.911 175.501 174.600 -0.016 0.000 1.022 32 S CA 1.508 59.696 58.200 -0.020 0.000 0.983 32 S CB -1.233 61.958 63.200 -0.016 0.000 0.803 32 S HN 0.598 nan 8.310 nan 0.000 0.480 33 D N 1.232 121.626 120.400 -0.009 0.000 2.336 33 D HA 0.350 4.990 4.640 -0.000 0.000 0.228 33 D C 0.723 177.021 176.300 -0.003 0.000 1.120 33 D CA 0.037 54.035 54.000 -0.004 0.000 0.839 33 D CB -0.440 40.361 40.800 0.002 0.000 0.932 33 D HN 0.473 nan 8.370 nan 0.000 0.509 34 G N 0.576 109.369 108.800 -0.011 0.000 2.488 34 G HA2 0.532 4.492 3.960 -0.000 0.000 0.318 34 G HA3 0.532 4.492 3.960 -0.000 0.000 0.318 34 G C -2.668 172.220 174.900 -0.020 0.000 1.188 34 G CA -1.666 43.426 45.100 -0.013 0.000 0.944 34 G HN -0.045 nan 8.290 nan 0.000 0.495 35 P HA 0.219 nan 4.420 nan 0.000 0.275 35 P C -0.211 177.054 177.300 -0.057 0.000 1.228 35 P CA -0.171 62.915 63.100 -0.022 0.000 0.786 35 P CB 1.490 33.187 31.700 -0.005 0.000 0.927 36 S N 0.988 116.651 115.700 -0.062 0.000 2.638 36 S HA 0.681 5.151 4.470 -0.000 0.000 0.302 36 S C -0.448 174.084 174.600 -0.114 0.000 1.096 36 S CA -0.770 57.366 58.200 -0.107 0.000 0.953 36 S CB 1.091 64.239 63.200 -0.086 0.000 1.107 36 S HN 0.202 nan 8.310 nan 0.000 0.503 37 V N 0.718 120.520 119.914 -0.187 0.000 2.581 37 V HA 0.885 5.005 4.120 -0.000 0.000 0.303 37 V C 0.186 176.229 176.094 -0.086 0.000 1.041 37 V CA -0.498 61.707 62.300 -0.159 0.000 0.907 37 V CB 1.184 32.763 31.823 -0.407 0.000 0.994 37 V HN 1.285 nan 8.190 nan 0.000 0.442 38 A N 2.492 125.312 122.820 0.001 0.000 2.435 38 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 38 A C -0.863 176.761 177.584 0.067 0.000 1.064 38 A CA -0.423 51.619 52.037 0.008 0.000 0.727 38 A CB 1.573 20.577 19.000 0.008 0.000 1.284 38 A HN 0.838 nan 8.150 nan 0.000 0.415 39 c N 1.484 120.115 118.600 0.052 0.000 2.322 39 c HA 0.652 5.222 4.570 -0.000 0.000 0.324 39 c C -0.008 174.118 174.090 0.060 0.000 1.284 39 c CA -0.589 55.794 56.329 0.090 0.000 1.606 39 c CB 0.413 42.965 42.510 0.070 0.000 2.251 39 c HN 0.573 nan 8.230 nan 0.000 0.502 40 V N 4.007 123.965 119.914 0.073 0.000 2.378 40 V HA 0.365 4.485 4.120 -0.000 0.000 0.288 40 V C 0.078 176.193 176.094 0.034 0.000 1.016 40 V CA -0.470 61.850 62.300 0.034 0.000 0.840 40 V CB 1.297 33.130 31.823 0.016 0.000 0.994 40 V HN 0.836 nan 8.190 nan 0.000 0.431 41 K N 5.517 125.925 120.400 0.013 0.000 2.201 41 K HA 0.530 4.850 4.320 -0.000 0.000 0.278 41 K C -0.486 176.106 176.600 -0.014 0.000 1.027 41 K CA -0.551 55.739 56.287 0.003 0.000 0.909 41 K CB 0.707 33.200 32.500 -0.013 0.000 1.062 41 K HN 0.464 nan 8.250 nan 0.000 0.465 42 K N 2.060 122.451 120.400 -0.016 0.000 2.395 42 K HA 0.387 4.707 4.320 -0.000 0.000 0.245 42 K C 0.111 176.684 176.600 -0.045 0.000 1.017 42 K CA -0.606 55.662 56.287 -0.033 0.000 0.852 42 K CB 1.800 34.280 32.500 -0.034 0.000 1.311 42 K HN 0.632 nan 8.250 nan 0.000 0.452 43 A N 0.262 123.046 122.820 -0.060 0.000 2.072 43 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 43 A C 0.828 178.362 177.584 -0.083 0.000 1.156 43 A CA 1.400 53.392 52.037 -0.074 0.000 0.701 43 A CB 0.050 19.007 19.000 -0.072 0.000 0.816 43 A HN 0.608 nan 8.150 nan 0.000 0.458 44 S N -2.685 112.968 115.700 -0.078 0.000 2.625 44 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 44 S C 0.634 175.201 174.600 -0.054 0.000 1.161 44 S CA 0.034 58.190 58.200 -0.072 0.000 0.820 44 S CB 0.132 63.255 63.200 -0.129 0.000 1.137 44 S HN 0.841 nan 8.310 nan 0.000 0.470 45 Y N 1.483 121.789 120.300 0.011 0.000 2.274 45 Y HA 0.116 4.666 4.550 -0.000 0.000 0.290 45 Y C 1.744 177.652 175.900 0.013 0.000 1.145 45 Y CA 1.289 59.408 58.100 0.031 0.000 1.203 45 Y CB -0.471 38.032 38.460 0.073 0.000 0.984 45 Y HN 0.480 nan 8.280 nan 0.000 0.533 46 L N 1.484 122.104 121.223 -1.005 0.000 2.093 46 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 46 L C 1.452 178.148 176.870 -0.290 0.000 1.085 46 L CA 1.737 56.152 54.840 -0.708 0.000 0.755 46 L CB -1.053 40.582 42.059 -0.707 0.000 0.904 46 L HN 0.237 nan 8.230 nan 0.000 0.435 47 D N -1.521 118.746 120.400 -0.222 0.000 2.178 47 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 47 D C 2.331 178.579 176.300 -0.088 0.000 0.974 47 D CA 1.203 55.127 54.000 -0.127 0.000 0.841 47 D CB -0.313 40.427 40.800 -0.100 0.000 0.953 47 D HN 0.380 nan 8.370 nan 0.000 0.478 48 c N 0.271 118.828 118.600 -0.071 0.000 2.466 48 c HA 0.021 4.591 4.570 -0.000 0.000 0.278 48 c C 2.801 176.866 174.090 -0.042 0.000 1.288 48 c CA -0.119 56.187 56.329 -0.039 0.000 1.722 48 c CB -0.784 41.729 42.510 0.005 0.000 2.017 48 c HN 0.324 nan 8.230 nan 0.000 0.488 49 I N 0.631 121.183 120.570 -0.030 0.000 2.179 49 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 49 I C 2.700 178.791 176.117 -0.043 0.000 1.088 49 I CA 1.390 62.679 61.300 -0.017 0.000 1.357 49 I CB -0.466 37.541 38.000 0.011 0.000 1.051 49 I HN 0.311 nan 8.210 nan 0.000 0.409 50 R N 0.957 121.420 120.500 -0.062 0.000 2.083 50 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 50 R C 2.335 178.603 176.300 -0.053 0.000 1.137 50 R CA 1.630 57.694 56.100 -0.059 0.000 0.951 50 R CB -1.121 29.139 30.300 -0.067 0.000 0.851 50 R HN 0.390 nan 8.270 nan 0.000 0.434 51 A N 1.325 124.113 122.820 -0.054 0.000 1.940 51 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 51 A C 2.349 179.903 177.584 -0.051 0.000 1.176 51 A CA 1.290 53.297 52.037 -0.050 0.000 0.631 51 A CB -0.509 18.461 19.000 -0.050 0.000 0.814 51 A HN 0.206 nan 8.150 nan 0.000 0.446 52 I N -0.468 120.068 120.570 -0.058 0.000 2.202 52 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 52 I C 2.954 179.042 176.117 -0.049 0.000 1.091 52 I CA 0.989 62.252 61.300 -0.062 0.000 1.368 52 I CB -0.325 37.630 38.000 -0.076 0.000 1.058 52 I HN 0.344 nan 8.210 nan 0.000 0.410 53 A N 0.615 123.408 122.820 -0.045 0.000 1.972 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 53 A C 2.236 179.797 177.584 -0.038 0.000 1.169 53 A CA 1.767 53.779 52.037 -0.041 0.000 0.635 53 A CB -0.618 18.356 19.000 -0.043 0.000 0.810 53 A HN 0.435 nan 8.150 nan 0.000 0.446 54 A N -1.321 121.476 122.820 -0.038 0.000 2.337 54 A HA 0.337 4.657 4.320 -0.000 0.000 0.227 54 A C 0.825 178.390 177.584 -0.031 0.000 1.259 54 A CA 0.572 52.589 52.037 -0.034 0.000 0.870 54 A CB -0.588 18.391 19.000 -0.035 0.000 0.927 54 A HN 0.657 nan 8.150 nan 0.000 0.497 55 N N -0.391 118.289 118.700 -0.033 0.000 2.754 55 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 55 N C 0.442 175.935 175.510 -0.029 0.000 1.093 55 N CA 1.242 54.274 53.050 -0.029 0.000 0.699 55 N CB -0.982 37.491 38.487 -0.023 0.000 1.016 55 N HN 0.621 nan 8.380 nan 0.000 0.552 56 E N -1.547 118.633 120.200 -0.033 0.000 2.431 56 E HA 0.377 4.727 4.350 -0.000 0.000 0.200 56 E C 0.519 177.100 176.600 -0.033 0.000 0.995 56 E CA 0.867 57.248 56.400 -0.031 0.000 0.915 56 E CB 0.614 30.294 29.700 -0.032 0.000 0.930 56 E HN 0.522 nan 8.360 nan 0.000 0.496 57 A N 0.348 123.142 122.820 -0.045 0.000 2.588 57 A HA 0.467 4.787 4.320 -0.000 0.000 0.290 57 A C -0.690 176.848 177.584 -0.078 0.000 1.136 57 A CA -0.574 51.428 52.037 -0.058 0.000 0.681 57 A CB 1.064 20.020 19.000 -0.074 0.000 1.282 57 A HN -0.148 nan 8.150 nan 0.000 0.421 58 D N -0.635 119.700 120.400 -0.108 0.000 2.482 58 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 58 D C 0.505 176.675 176.300 -0.217 0.000 1.073 58 D CA 1.377 55.305 54.000 -0.120 0.000 0.892 58 D CB 1.064 41.825 40.800 -0.066 0.000 1.202 58 D HN 0.856 nan 8.370 nan 0.000 0.496 59 A N 0.422 122.991 122.820 -0.418 0.000 2.587 59 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 59 A C -1.576 175.376 177.584 -1.053 0.000 1.087 59 A CA -0.620 50.992 52.037 -0.708 0.000 0.692 59 A CB 2.456 20.890 19.000 -0.944 0.000 1.291 59 A HN -0.054 nan 8.150 nan 0.000 0.407 60 V N 0.462 119.932 119.914 -0.741 0.000 3.023 60 V HA 0.613 4.733 4.120 -0.000 0.000 0.294 60 V C -0.816 175.263 176.094 -0.025 0.000 1.324 60 V CA -0.234 61.826 62.300 -0.401 0.000 0.979 60 V CB 2.498 34.229 31.823 -0.153 0.000 1.093 60 V HN 1.141 nan 8.190 nan 0.000 0.434 61 T N 7.265 121.964 114.554 0.242 0.000 2.806 61 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 61 T C -0.453 174.387 174.700 0.233 0.000 0.966 61 T CA -0.144 62.157 62.100 0.335 0.000 1.060 61 T CB 0.727 69.881 68.868 0.476 0.000 0.927 61 T HN 0.507 nan 8.240 nan 0.000 0.485 62 L N 2.217 123.549 121.223 0.182 0.000 2.370 62 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 62 L C 0.067 176.862 176.870 -0.125 0.000 1.002 62 L CA -1.251 53.617 54.840 0.047 0.000 0.818 62 L CB 2.186 44.282 42.059 0.061 0.000 1.325 62 L HN 0.611 nan 8.230 nan 0.000 0.418 63 D N 1.079 121.219 120.400 -0.435 0.000 2.423 63 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 63 D C 1.023 177.270 176.300 -0.088 0.000 1.142 63 D CA 0.500 54.048 54.000 -0.752 0.000 0.884 63 D CB 1.643 42.158 40.800 -0.475 0.000 1.199 63 D HN 0.615 nan 8.370 nan 0.000 0.438 64 A N 2.955 125.870 122.820 0.158 0.000 1.940 64 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 64 A C 2.112 179.912 177.584 0.360 0.000 1.176 64 A CA 1.816 54.054 52.037 0.334 0.000 0.631 64 A CB -1.236 18.004 19.000 0.400 0.000 0.814 64 A HN 0.725 nan 8.150 nan 0.000 0.446 65 G N -0.320 108.679 108.800 0.332 0.000 2.432 65 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 65 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 65 G C 1.419 176.422 174.900 0.172 0.000 1.135 65 G CA 1.003 46.254 45.100 0.252 0.000 0.767 65 G HN 0.475 nan 8.290 nan 0.000 0.550 66 L N 0.323 121.602 121.223 0.093 0.000 2.418 66 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 66 L C 2.686 179.646 176.870 0.150 0.000 1.125 66 L CA -0.146 54.728 54.840 0.058 0.000 0.835 66 L CB -0.091 41.868 42.059 -0.166 0.000 0.953 66 L HN 0.041 nan 8.230 nan 0.000 0.454 67 V N -0.647 119.377 119.914 0.183 0.000 2.515 67 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 67 V C 2.236 178.475 176.094 0.243 0.000 1.058 67 V CA 1.671 64.092 62.300 0.201 0.000 1.064 67 V CB -0.540 31.424 31.823 0.235 0.000 0.675 67 V HN 0.422 nan 8.190 nan 0.000 0.461 68 Y N 1.650 122.031 120.300 0.135 0.000 2.114 68 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 68 Y C 2.341 178.378 175.900 0.228 0.000 1.143 68 Y CA 2.099 60.274 58.100 0.126 0.000 1.135 68 Y CB -0.368 38.106 38.460 0.023 0.000 0.980 68 Y HN 0.323 nan 8.280 nan 0.000 0.499 69 D N 0.202 120.727 120.400 0.209 0.000 2.123 69 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 69 D C 2.236 178.575 176.300 0.065 0.000 0.992 69 D CA 1.567 55.635 54.000 0.112 0.000 0.833 69 D CB -0.677 40.239 40.800 0.194 0.000 0.954 69 D HN 0.484 nan 8.370 nan 0.000 0.455 70 A N 0.013 122.904 122.820 0.118 0.000 2.019 70 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 70 A C 2.078 179.694 177.584 0.054 0.000 1.164 70 A CA 1.223 53.313 52.037 0.088 0.000 0.644 70 A CB -0.893 18.174 19.000 0.111 0.000 0.805 70 A HN 0.465 nan 8.150 nan 0.000 0.449 71 Y N 0.350 120.606 120.300 -0.074 0.000 2.337 71 Y HA 0.270 4.819 4.550 -0.000 0.000 0.293 71 Y C 0.549 176.366 175.900 -0.138 0.000 1.123 71 Y CA -0.163 57.879 58.100 -0.096 0.000 1.201 71 Y CB -0.354 38.046 38.460 -0.100 0.000 1.011 71 Y HN 0.141 nan 8.280 nan 0.000 0.545 72 L N 1.904 122.842 121.223 -0.474 0.000 2.483 72 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 72 L C 0.909 177.569 176.870 -0.350 0.000 1.220 72 L CA -0.100 54.417 54.840 -0.538 0.000 0.833 72 L CB -0.024 41.865 42.059 -0.283 0.000 1.102 72 L HN 0.284 nan 8.230 nan 0.000 0.490 73 A N 3.730 126.365 122.820 -0.308 0.000 2.425 73 A HA 0.333 4.652 4.320 -0.000 0.000 0.242 73 A C -1.403 176.104 177.584 -0.128 0.000 1.077 73 A CA -0.836 51.086 52.037 -0.193 0.000 0.781 73 A CB -0.272 18.635 19.000 -0.156 0.000 1.020 73 A HN 0.713 nan 8.150 nan 0.000 0.494 74 P HA 0.090 nan 4.420 nan 0.000 0.261 74 P C 0.031 177.279 177.300 -0.086 0.000 1.352 74 P CA 0.208 63.255 63.100 -0.088 0.000 0.891 74 P CB -0.030 31.632 31.700 -0.063 0.000 1.383 75 N N 1.134 119.776 118.700 -0.096 0.000 2.220 75 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 75 N C 0.107 175.567 175.510 -0.084 0.000 1.023 75 N CA 0.385 53.389 53.050 -0.077 0.000 0.856 75 N CB -0.793 37.659 38.487 -0.060 0.000 0.997 75 N HN 0.007 nan 8.380 nan 0.000 0.429 76 N N 0.369 118.990 118.700 -0.131 0.000 2.705 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 76 N C -1.260 174.224 175.510 -0.044 0.000 1.008 76 N CA 0.025 52.997 53.050 -0.131 0.000 0.742 76 N CB -1.154 37.260 38.487 -0.121 0.000 0.906 76 N HN 0.272 nan 8.380 nan 0.000 0.541 77 L N 0.061 121.278 121.223 -0.011 0.000 2.421 77 L HA 0.434 4.774 4.340 -0.000 0.000 0.263 77 L C 0.826 177.732 176.870 0.061 0.000 1.122 77 L CA -0.483 54.366 54.840 0.016 0.000 0.804 77 L CB 1.011 43.079 42.059 0.014 0.000 1.150 77 L HN 0.252 nan 8.230 nan 0.000 0.457 78 K N 1.075 121.500 120.400 0.043 0.000 2.435 78 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 78 K C -2.886 173.717 176.600 0.004 0.000 0.954 78 K CA -2.012 54.306 56.287 0.050 0.000 0.820 78 K CB 2.001 34.531 32.500 0.049 0.000 1.292 78 K HN 0.153 nan 8.250 nan 0.000 0.436 79 P HA -0.013 nan 4.420 nan 0.000 0.281 79 P C 0.429 177.669 177.300 -0.101 0.000 1.252 79 P CA -0.495 62.517 63.100 -0.146 0.000 0.778 79 P CB 1.334 32.774 31.700 -0.434 0.000 0.895 80 V N 1.620 121.508 119.914 -0.043 0.000 3.473 80 V HA 0.274 4.394 4.120 -0.000 0.000 0.253 80 V C 0.433 176.557 176.094 0.051 0.000 1.340 80 V CA 0.306 62.610 62.300 0.007 0.000 1.103 80 V CB 0.450 32.301 31.823 0.047 0.000 0.881 80 V HN 0.196 nan 8.190 nan 0.000 0.451 81 V N 1.006 120.982 119.914 0.104 0.000 2.808 81 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 81 V C -0.213 176.032 176.094 0.250 0.000 1.099 81 V CA -0.088 62.342 62.300 0.216 0.000 0.920 81 V CB 1.505 33.512 31.823 0.306 0.000 1.014 81 V HN 0.611 nan 8.190 nan 0.000 0.425 82 A N 3.268 126.280 122.820 0.320 0.000 2.340 82 A HA 0.830 5.150 4.320 -0.000 0.000 0.331 82 A C -0.340 177.512 177.584 0.448 0.000 1.140 82 A CA -0.640 51.619 52.037 0.371 0.000 0.801 82 A CB 1.000 20.226 19.000 0.377 0.000 1.234 82 A HN 0.827 nan 8.150 nan 0.000 0.469 83 E N 0.042 120.454 120.200 0.353 0.000 2.319 83 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 83 E C -1.088 175.362 176.600 -0.250 0.000 1.050 83 E CA -0.069 56.351 56.400 0.033 0.000 0.878 83 E CB 1.164 30.842 29.700 -0.037 0.000 1.066 83 E HN 0.543 nan 8.360 nan 0.000 0.406 84 F N 0.011 119.582 119.950 -0.631 0.000 2.588 84 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 84 F C -1.441 173.806 175.800 -0.920 0.000 1.069 84 F CA -0.988 56.606 58.000 -0.677 0.000 0.931 84 F CB 0.575 39.410 39.000 -0.276 0.000 1.260 84 F HN 0.305 nan 8.300 nan 0.000 0.465 85 Y N 0.610 120.979 120.300 0.116 0.000 2.805 85 Y HA 0.774 5.324 4.550 -0.000 0.000 0.321 85 Y C 1.319 177.187 175.900 -0.054 0.000 1.203 85 Y CA -0.576 57.505 58.100 -0.032 0.000 1.165 85 Y CB 0.772 39.167 38.460 -0.110 0.000 1.371 85 Y HN 1.011 nan 8.280 nan 0.000 0.564 86 G N 0.545 109.360 108.800 0.025 0.000 5.306 86 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.318 86 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.318 86 G C 0.011 174.576 174.900 -0.559 0.000 1.413 86 G CA 0.711 45.708 45.100 -0.171 0.000 0.981 86 G HN 1.550 nan 8.290 nan 0.000 0.788 87 S N -1.396 114.045 115.700 -0.432 0.000 2.615 87 S HA 0.659 5.128 4.470 -0.000 0.000 0.268 87 S C 0.282 174.844 174.600 -0.063 0.000 1.146 87 S CA 0.329 58.262 58.200 -0.444 0.000 0.818 87 S CB 1.426 64.476 63.200 -0.250 0.000 1.111 87 S HN 0.681 nan 8.310 nan 0.000 0.465 88 K N 0.462 120.881 120.400 0.032 0.000 2.155 88 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 88 K C 1.375 177.936 176.600 -0.065 0.000 1.052 88 K CA 1.606 57.945 56.287 0.088 0.000 0.948 88 K CB -0.229 32.348 32.500 0.129 0.000 0.728 88 K HN 0.608 nan 8.250 nan 0.000 0.448 89 E N 1.019 121.181 120.200 -0.064 0.000 2.047 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 89 E C 0.315 176.854 176.600 -0.101 0.000 0.987 89 E CA 1.167 57.525 56.400 -0.071 0.000 0.799 89 E CB 0.047 29.714 29.700 -0.054 0.000 0.752 89 E HN 0.136 nan 8.360 nan 0.000 0.449 90 D N 0.129 120.459 120.400 -0.116 0.000 2.443 90 D HA 0.142 4.782 4.640 -0.000 0.000 0.281 90 D C -2.689 173.514 176.300 -0.161 0.000 1.210 90 D CA -2.573 51.356 54.000 -0.119 0.000 0.875 90 D CB 0.570 41.327 40.800 -0.071 0.000 1.125 90 D HN -0.167 nan 8.370 nan 0.000 0.503 91 P HA 0.058 nan 4.420 nan 0.000 0.267 91 P C -0.792 176.387 177.300 -0.202 0.000 1.205 91 P CA 0.039 62.901 63.100 -0.397 0.000 0.765 91 P CB 0.689 31.741 31.700 -1.079 0.000 0.828 92 Q N 1.193 120.924 119.800 -0.114 0.000 2.316 92 Q HA 0.375 4.715 4.340 -0.000 0.000 0.264 92 Q C 0.305 176.244 176.000 -0.103 0.000 0.987 92 Q CA -0.609 55.059 55.803 -0.225 0.000 0.852 92 Q CB 1.190 29.575 28.738 -0.589 0.000 1.287 92 Q HN 0.419 nan 8.270 nan 0.000 0.448 93 T N -0.828 113.742 114.554 0.026 0.000 3.260 93 T HA 0.444 4.794 4.350 -0.000 0.000 0.254 93 T C -0.275 174.603 174.700 0.297 0.000 0.951 93 T CA -0.382 61.822 62.100 0.174 0.000 0.918 93 T CB -0.828 68.148 68.868 0.180 0.000 1.098 93 T HN 0.485 nan 8.240 nan 0.000 0.563 94 F N -0.961 119.110 119.950 0.201 0.000 2.711 94 F HA 0.792 5.319 4.527 -0.000 0.000 0.313 94 F C -1.642 174.184 175.800 0.045 0.000 1.141 94 F CA -2.200 55.813 58.000 0.021 0.000 0.941 94 F CB 0.992 39.868 39.000 -0.207 0.000 1.349 94 F HN 0.120 nan 8.300 nan 0.000 0.464 95 Y N -1.427 118.821 120.300 -0.088 0.000 2.655 95 Y HA 0.762 5.312 4.550 -0.000 0.000 0.336 95 Y C -2.253 173.528 175.900 -0.198 0.000 1.154 95 Y CA -2.371 55.581 58.100 -0.247 0.000 1.055 95 Y CB 0.871 39.136 38.460 -0.324 0.000 1.295 95 Y HN 0.626 nan 8.280 nan 0.000 0.465 96 Y N 1.220 121.653 120.300 0.222 0.000 2.330 96 Y HA 0.707 5.257 4.550 -0.000 0.000 0.336 96 Y C 0.270 176.303 175.900 0.222 0.000 1.036 96 Y CA -0.835 57.303 58.100 0.064 0.000 1.125 96 Y CB 1.752 40.133 38.460 -0.133 0.000 1.194 96 Y HN 0.877 nan 8.280 nan 0.000 0.469 97 A N 3.555 126.566 122.820 0.318 0.000 2.320 97 A HA 0.679 4.999 4.320 -0.000 0.000 0.287 97 A C -0.336 177.459 177.584 0.352 0.000 1.181 97 A CA -0.425 51.806 52.037 0.323 0.000 0.831 97 A CB -0.196 18.949 19.000 0.241 0.000 1.102 97 A HN 0.726 nan 8.150 nan 0.000 0.513 98 V N -0.975 119.137 119.914 0.330 0.000 3.141 98 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 98 V C -0.060 176.208 176.094 0.290 0.000 1.157 98 V CA -0.573 61.906 62.300 0.299 0.000 1.041 98 V CB 1.639 33.614 31.823 0.254 0.000 1.071 98 V HN 1.617 nan 8.190 nan 0.000 0.441 99 A N 1.587 124.546 122.820 0.233 0.000 2.310 99 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 99 A C -0.636 176.972 177.584 0.040 0.000 1.231 99 A CA -0.572 51.540 52.037 0.124 0.000 0.799 99 A CB 0.956 20.089 19.000 0.221 0.000 1.162 99 A HN 1.245 nan 8.150 nan 0.000 0.486 100 V N 3.424 123.333 119.914 -0.009 0.000 2.481 100 V HA 0.615 4.735 4.120 -0.000 0.000 0.286 100 V C 0.410 176.521 176.094 0.028 0.000 1.042 100 V CA -0.264 62.065 62.300 0.049 0.000 0.928 100 V CB 0.976 32.868 31.823 0.115 0.000 0.986 100 V HN 1.012 nan 8.190 nan 0.000 0.462 101 V N 1.853 121.803 119.914 0.060 0.000 3.160 101 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 101 V C -0.611 175.495 176.094 0.021 0.000 1.181 101 V CA -1.383 60.920 62.300 0.006 0.000 1.047 101 V CB 2.035 33.755 31.823 -0.171 0.000 1.068 101 V HN 0.690 nan 8.190 nan 0.000 0.441 102 K N 0.933 121.281 120.400 -0.087 0.000 2.144 102 K HA 0.403 4.723 4.320 -0.000 0.000 0.270 102 K C -0.154 176.319 176.600 -0.210 0.000 1.005 102 K CA -0.491 55.653 56.287 -0.239 0.000 0.932 102 K CB 1.042 33.396 32.500 -0.243 0.000 1.021 102 K HN 0.787 nan 8.250 nan 0.000 0.462 103 K N 2.399 122.659 120.400 -0.233 0.000 2.472 103 K HA -0.128 4.192 4.320 -0.000 0.000 0.280 103 K C -0.723 175.795 176.600 -0.136 0.000 1.028 103 K CA 0.627 56.819 56.287 -0.158 0.000 1.045 103 K CB 0.216 32.632 32.500 -0.139 0.000 0.902 103 K HN 0.588 nan 8.250 nan 0.000 0.478 104 D N 1.995 122.324 120.400 -0.119 0.000 2.981 104 D HA -0.156 4.484 4.640 -0.000 0.000 0.223 104 D C 0.391 176.642 176.300 -0.082 0.000 1.151 104 D CA 1.500 55.446 54.000 -0.091 0.000 0.827 104 D CB -1.493 39.266 40.800 -0.068 0.000 1.101 104 D HN 0.644 nan 8.370 nan 0.000 0.426 105 S N -0.965 114.663 115.700 -0.120 0.000 2.522 105 S HA 0.265 4.735 4.470 -0.000 0.000 0.227 105 S C 1.691 176.308 174.600 0.029 0.000 0.986 105 S CA 0.683 58.859 58.200 -0.041 0.000 0.929 105 S CB 0.545 63.729 63.200 -0.027 0.000 0.769 105 S HN 1.049 nan 8.310 nan 0.000 0.529 106 G N 1.566 110.325 108.800 -0.069 0.000 2.272 106 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.280 106 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.280 106 G C -0.276 174.702 174.900 0.130 0.000 1.067 106 G CA 0.247 45.353 45.100 0.010 0.000 0.902 106 G HN 1.185 nan 8.290 nan 0.000 0.500 107 F N -2.636 117.318 119.950 0.006 0.000 2.665 107 F HA 0.820 5.347 4.527 -0.000 0.000 0.308 107 F C -0.480 175.339 175.800 0.032 0.000 1.112 107 F CA -1.631 56.380 58.000 0.018 0.000 0.972 107 F CB 0.972 39.985 39.000 0.022 0.000 1.295 107 F HN 0.099 nan 8.300 nan 0.000 0.440 108 Q N 1.877 121.818 119.800 0.236 0.000 2.293 108 Q HA 0.369 4.709 4.340 -0.000 0.000 0.216 108 Q C 0.864 177.035 176.000 0.286 0.000 1.003 108 Q CA -0.939 54.955 55.803 0.153 0.000 0.995 108 Q CB 1.395 30.190 28.738 0.096 0.000 1.172 108 Q HN 1.050 nan 8.270 nan 0.000 0.518 109 M N 1.838 121.564 119.600 0.209 0.000 2.202 109 M HA -0.181 4.298 4.480 -0.000 0.000 0.262 109 M C 0.908 177.343 176.300 0.224 0.000 1.063 109 M CA 1.726 57.172 55.300 0.243 0.000 1.097 109 M CB -0.184 32.523 32.600 0.178 0.000 1.382 109 M HN 0.584 nan 8.290 nan 0.000 0.413 110 N N -0.685 118.116 118.700 0.168 0.000 2.383 110 N HA -0.050 4.689 4.740 -0.000 0.000 0.192 110 N C 0.053 175.640 175.510 0.129 0.000 1.141 110 N CA 0.362 53.493 53.050 0.136 0.000 0.851 110 N CB -0.328 38.213 38.487 0.091 0.000 0.976 110 N HN 0.539 nan 8.380 nan 0.000 0.465 111 Q N -0.089 119.808 119.800 0.162 0.000 2.129 111 Q HA 0.373 4.713 4.340 -0.000 0.000 0.274 111 Q C 0.839 176.851 176.000 0.021 0.000 0.854 111 Q CA -0.139 55.721 55.803 0.095 0.000 1.123 111 Q CB 0.650 29.470 28.738 0.138 0.000 1.226 111 Q HN 0.206 nan 8.270 nan 0.000 0.454 112 L N -0.158 121.114 121.223 0.082 0.000 2.313 112 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 112 L C 1.112 177.797 176.870 -0.308 0.000 1.119 112 L CA 0.393 55.261 54.840 0.046 0.000 0.809 112 L CB 0.031 42.348 42.059 0.429 0.000 0.933 112 L HN 0.253 nan 8.230 nan 0.000 0.449 113 R N 0.354 120.467 120.500 -0.645 0.000 2.504 113 R HA 0.063 4.403 4.340 -0.000 0.000 0.291 113 R C 1.091 177.041 176.300 -0.583 0.000 0.974 113 R CA 1.025 56.422 56.100 -1.173 0.000 1.077 113 R CB 0.128 29.915 30.300 -0.854 0.000 0.926 113 R HN 0.349 nan 8.270 nan 0.000 0.407 114 G N 2.827 111.327 108.800 -0.500 0.000 2.199 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 114 G C -0.101 174.730 174.900 -0.114 0.000 0.982 114 G CA 0.058 45.023 45.100 -0.225 0.000 0.632 114 G HN 0.481 nan 8.290 nan 0.000 0.529 115 K N 0.510 120.857 120.400 -0.089 0.000 2.127 115 K HA 0.553 4.873 4.320 -0.000 0.000 0.240 115 K C 0.512 177.168 176.600 0.093 0.000 1.024 115 K CA -0.299 55.934 56.287 -0.089 0.000 0.918 115 K CB 0.664 32.976 32.500 -0.312 0.000 1.108 115 K HN 0.301 nan 8.250 nan 0.000 0.485 116 K N 0.903 121.292 120.400 -0.020 0.000 2.159 116 K HA 0.269 4.589 4.320 -0.000 0.000 0.266 116 K C -0.264 176.229 176.600 -0.179 0.000 0.975 116 K CA -0.478 55.788 56.287 -0.034 0.000 0.865 116 K CB 1.462 33.945 32.500 -0.028 0.000 1.087 116 K HN 0.701 nan 8.250 nan 0.000 0.446 117 S N 0.404 115.922 115.700 -0.303 0.000 2.513 117 S HA 0.484 4.954 4.470 -0.000 0.000 0.299 117 S C -0.487 173.933 174.600 -0.300 0.000 1.087 117 S CA -0.885 57.031 58.200 -0.473 0.000 1.012 117 S CB 0.967 63.577 63.200 -0.983 0.000 1.044 117 S HN 0.588 nan 8.310 nan 0.000 0.485 118 c N 4.137 122.509 118.600 -0.380 0.000 2.301 118 c HA 0.611 5.181 4.570 -0.000 0.000 0.323 118 c C -0.036 173.916 174.090 -0.229 0.000 1.265 118 c CA -0.612 55.584 56.329 -0.223 0.000 1.503 118 c CB -0.872 41.492 42.510 -0.243 0.000 2.195 118 c HN 0.878 nan 8.230 nan 0.000 0.477 119 H N 1.303 120.467 119.070 0.156 0.000 2.529 119 H HA 0.257 4.813 4.556 -0.000 0.000 0.348 119 H C 1.055 176.450 175.328 0.111 0.000 1.152 119 H CA -0.063 56.128 56.048 0.238 0.000 1.202 119 H CB 1.817 31.792 29.762 0.355 0.000 1.562 119 H HN 0.694 nan 8.280 nan 0.000 0.515 120 T N 0.093 114.746 114.554 0.165 0.000 2.788 120 T HA 0.100 4.450 4.350 -0.000 0.000 0.268 120 T C 1.020 175.623 174.700 -0.161 0.000 1.044 120 T CA 0.727 62.764 62.100 -0.105 0.000 1.139 120 T CB 0.103 68.802 68.868 -0.282 0.000 0.867 120 T HN 0.813 nan 8.240 nan 0.000 0.454 121 G N 0.355 109.161 108.800 0.009 0.000 2.384 121 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 121 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 121 G C -1.671 173.183 174.900 -0.077 0.000 1.582 121 G CA -0.968 44.122 45.100 -0.017 0.000 0.875 121 G HN 0.369 nan 8.290 nan 0.000 0.628 122 L N 1.598 122.678 121.223 -0.239 0.000 2.540 122 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 122 L C 1.697 178.325 176.870 -0.403 0.000 1.212 122 L CA 2.391 56.850 54.840 -0.636 0.000 0.893 122 L CB 0.561 42.286 42.059 -0.556 0.000 1.138 122 L HN 2.298 nan 8.230 nan 0.000 0.491 123 G N 3.437 111.947 108.800 -0.483 0.000 2.184 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 123 G C 0.695 175.641 174.900 0.078 0.000 0.975 123 G CA 0.437 45.504 45.100 -0.055 0.000 0.642 123 G HN 0.633 nan 8.290 nan 0.000 0.536 124 R N 0.479 121.034 120.500 0.092 0.000 2.500 124 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 124 R C 1.642 178.090 176.300 0.247 0.000 1.051 124 R CA 0.055 56.221 56.100 0.110 0.000 1.088 124 R CB 0.765 31.070 30.300 0.009 0.000 1.063 124 R HN 0.165 nan 8.270 nan 0.000 0.511 125 S N 1.523 117.389 115.700 0.277 0.000 2.398 125 S HA -0.268 4.202 4.470 -0.000 0.000 0.220 125 S C 1.928 176.688 174.600 0.266 0.000 1.038 125 S CA 1.790 60.171 58.200 0.301 0.000 1.080 125 S CB -0.331 62.994 63.200 0.209 0.000 1.039 125 S HN 0.789 nan 8.310 nan 0.000 0.419 126 A N 1.108 124.129 122.820 0.335 0.000 1.898 126 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 126 A C 2.282 180.068 177.584 0.336 0.000 1.181 126 A CA 1.624 53.874 52.037 0.355 0.000 0.620 126 A CB -1.243 18.076 19.000 0.531 0.000 0.819 126 A HN 0.550 nan 8.150 nan 0.000 0.442 127 G N -3.077 105.917 108.800 0.323 0.000 2.572 127 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.216 127 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.216 127 G C 1.157 176.359 174.900 0.505 0.000 1.133 127 G CA 0.930 46.258 45.100 0.381 0.000 0.791 127 G HN 0.640 nan 8.290 nan 0.000 0.538 128 W N -0.531 120.844 121.300 0.125 0.000 5.276 128 W HA 0.049 4.709 4.660 -0.000 0.000 0.176 128 W C 1.333 177.852 176.519 -0.000 0.000 1.298 128 W CA 0.177 57.550 57.345 0.046 0.000 2.054 128 W CB -0.343 29.118 29.460 0.002 0.000 0.717 128 W HN 0.046 nan 8.180 nan 0.000 1.057 129 N N 1.777 120.614 118.700 0.229 0.000 2.061 129 N HA -0.192 4.547 4.740 -0.000 0.000 0.193 129 N C 1.493 177.000 175.510 -0.004 0.000 1.030 129 N CA 2.415 55.525 53.050 0.101 0.000 0.856 129 N CB -0.725 37.890 38.487 0.214 0.000 1.023 129 N HN 0.095 nan 8.380 nan 0.000 0.424 130 I N 1.438 122.038 120.570 0.050 0.000 2.133 130 I HA -0.114 4.056 4.170 -0.000 0.000 0.238 130 I C -0.649 175.407 176.117 -0.100 0.000 1.074 130 I CA 1.088 62.397 61.300 0.015 0.000 1.342 130 I CB -2.456 35.589 38.000 0.076 0.000 1.053 130 I HN 0.094 nan 8.210 nan 0.000 0.404 131 P HA -0.122 nan 4.420 nan 0.000 0.216 131 P C 1.991 179.049 177.300 -0.403 0.000 1.153 131 P CA 1.488 64.338 63.100 -0.417 0.000 0.848 131 P CB 0.002 31.021 31.700 -1.135 0.000 0.787 132 I N -0.012 120.257 120.570 -0.501 0.000 2.394 132 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 132 I C 2.646 178.583 176.117 -0.300 0.000 1.136 132 I CA 1.597 62.580 61.300 -0.528 0.000 1.425 132 I CB -2.163 35.255 38.000 -0.970 0.000 1.079 132 I HN 0.012 nan 8.210 nan 0.000 0.425 133 G N 1.058 109.716 108.800 -0.236 0.000 2.422 133 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 133 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 133 G C 1.808 176.650 174.900 -0.096 0.000 1.146 133 G CA 0.342 45.353 45.100 -0.148 0.000 0.769 133 G HN 0.336 nan 8.290 nan 0.000 0.547 134 L N -0.372 120.789 121.223 -0.102 0.000 2.240 134 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 134 L C 2.270 179.092 176.870 -0.080 0.000 1.106 134 L CA 0.350 55.151 54.840 -0.064 0.000 0.793 134 L CB -0.067 41.970 42.059 -0.036 0.000 0.927 134 L HN 0.163 nan 8.230 nan 0.000 0.446 135 L N -2.571 118.557 121.223 -0.157 0.000 2.607 135 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 135 L C 2.092 178.788 176.870 -0.289 0.000 1.123 135 L CA -0.099 54.583 54.840 -0.264 0.000 0.890 135 L CB -0.433 41.343 42.059 -0.472 0.000 1.103 135 L HN 0.082 nan 8.230 nan 0.000 0.468 136 Y N 0.857 120.986 120.300 -0.285 0.000 2.132 136 Y HA -0.415 4.135 4.550 -0.000 0.000 0.280 136 Y C 2.397 178.179 175.900 -0.198 0.000 1.193 136 Y CA 2.012 59.965 58.100 -0.245 0.000 1.157 136 Y CB -0.248 38.103 38.460 -0.180 0.000 0.966 136 Y HN 0.218 nan 8.280 nan 0.000 0.511 137 c N -0.042 118.494 118.600 -0.107 0.000 2.539 137 c HA 0.006 4.576 4.570 -0.000 0.000 0.268 137 c C 1.838 175.831 174.090 -0.163 0.000 1.395 137 c CA 0.508 56.754 56.329 -0.139 0.000 1.757 137 c CB -0.915 41.590 42.510 -0.008 0.000 1.851 137 c HN 0.509 nan 8.230 nan 0.000 0.545 138 D N 0.775 121.060 120.400 -0.193 0.000 2.347 138 D HA 0.104 4.744 4.640 -0.000 0.000 0.213 138 D C 0.741 176.951 176.300 -0.149 0.000 0.985 138 D CA 0.373 54.302 54.000 -0.118 0.000 0.879 138 D CB -0.037 40.713 40.800 -0.084 0.000 0.919 138 D HN 0.436 nan 8.370 nan 0.000 0.526 139 L N 2.020 123.030 121.223 -0.356 0.000 2.452 139 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 139 L C -1.912 174.854 176.870 -0.174 0.000 1.188 139 L CA -1.532 53.118 54.840 -0.316 0.000 0.821 139 L CB 0.212 41.983 42.059 -0.480 0.000 1.102 139 L HN -0.121 nan 8.230 nan 0.000 0.470 140 P HA 0.180 nan 4.420 nan 0.000 0.281 140 P C -1.193 176.055 177.300 -0.085 0.000 1.249 140 P CA -0.631 62.435 63.100 -0.056 0.000 0.810 140 P CB 0.844 32.540 31.700 -0.007 0.000 1.008 141 E N 2.487 122.646 120.200 -0.067 0.000 2.343 141 E HA 0.295 4.645 4.350 -0.000 0.000 0.269 141 E C -1.788 174.797 176.600 -0.025 0.000 1.047 141 E CA -1.634 54.732 56.400 -0.057 0.000 0.874 141 E CB -0.361 29.314 29.700 -0.040 0.000 1.033 141 E HN 0.426 nan 8.360 nan 0.000 0.409 142 P HA 0.163 nan 4.420 nan 0.000 0.281 142 P C -0.211 177.068 177.300 -0.035 0.000 1.252 142 P CA -0.294 62.799 63.100 -0.013 0.000 0.778 142 P CB 0.740 32.450 31.700 0.016 0.000 0.895 143 R N 1.393 121.852 120.500 -0.067 0.000 2.325 143 R HA 0.133 4.473 4.340 -0.000 0.000 0.214 143 R C 0.527 176.831 176.300 0.007 0.000 0.961 143 R CA 0.226 56.254 56.100 -0.120 0.000 1.086 143 R CB 0.104 30.211 30.300 -0.322 0.000 1.037 143 R HN 0.429 nan 8.270 nan 0.000 0.493 144 K N 1.662 122.082 120.400 0.034 0.000 2.541 144 K HA 0.307 4.627 4.320 -0.000 0.000 0.250 144 K C -2.600 174.043 176.600 0.071 0.000 0.950 144 K CA -1.969 54.357 56.287 0.066 0.000 0.805 144 K CB 1.963 34.508 32.500 0.076 0.000 1.166 144 K HN -0.191 nan 8.250 nan 0.000 0.430 145 P HA 0.044 nan 4.420 nan 0.000 0.274 145 P C 0.549 177.849 177.300 -0.000 0.000 1.231 145 P CA -0.653 62.485 63.100 0.064 0.000 0.790 145 P CB 0.746 32.511 31.700 0.108 0.000 0.951 146 L N 2.177 123.416 121.223 0.027 0.000 2.013 146 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 146 L C 1.997 178.847 176.870 -0.033 0.000 1.073 146 L CA 2.089 56.959 54.840 0.049 0.000 0.753 146 L CB -1.108 41.047 42.059 0.160 0.000 0.890 146 L HN 0.359 nan 8.230 nan 0.000 0.432 147 E N -0.469 119.606 120.200 -0.207 0.000 2.097 147 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 147 E C 2.209 178.501 176.600 -0.514 0.000 1.000 147 E CA 1.536 57.627 56.400 -0.514 0.000 0.804 147 E CB -0.252 28.606 29.700 -1.404 0.000 0.740 147 E HN 0.360 nan 8.360 nan 0.000 0.454 148 K N 0.186 120.331 120.400 -0.425 0.000 2.025 148 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 148 K C 2.070 178.685 176.600 0.025 0.000 1.049 148 K CA 1.274 57.545 56.287 -0.026 0.000 0.933 148 K CB -0.171 32.419 32.500 0.150 0.000 0.714 148 K HN 0.156 nan 8.250 nan 0.000 0.438 149 A N 0.816 123.626 122.820 -0.016 0.000 1.972 149 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 149 A C 2.302 179.887 177.584 0.001 0.000 1.169 149 A CA 1.447 53.469 52.037 -0.025 0.000 0.635 149 A CB -0.486 18.451 19.000 -0.106 0.000 0.810 149 A HN 0.166 nan 8.150 nan 0.000 0.446 150 V N -0.264 119.660 119.914 0.017 0.000 2.358 150 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 150 V C 3.022 179.274 176.094 0.264 0.000 1.047 150 V CA 1.776 64.140 62.300 0.107 0.000 1.035 150 V CB -1.105 30.814 31.823 0.160 0.000 0.658 150 V HN 0.597 nan 8.190 nan 0.000 0.452 151 A N 0.265 123.211 122.820 0.210 0.000 2.019 151 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 151 A C 1.963 179.670 177.584 0.206 0.000 1.164 151 A CA 1.910 54.091 52.037 0.240 0.000 0.644 151 A CB -0.501 18.632 19.000 0.222 0.000 0.805 151 A HN 0.598 nan 8.150 nan 0.000 0.449 152 N N -1.857 116.936 118.700 0.156 0.000 2.424 152 N HA 0.042 4.782 4.740 -0.000 0.000 0.178 152 N C 1.173 176.736 175.510 0.088 0.000 1.060 152 N CA 0.578 53.693 53.050 0.109 0.000 0.901 152 N CB -0.277 38.257 38.487 0.078 0.000 0.979 152 N HN 0.556 nan 8.380 nan 0.000 0.451 153 F N 0.565 120.460 119.950 -0.092 0.000 2.149 153 F HA 0.175 4.702 4.527 -0.000 0.000 0.294 153 F C 0.374 176.018 175.800 -0.260 0.000 1.095 153 F CA 0.518 58.365 58.000 -0.254 0.000 1.276 153 F CB -0.018 38.706 39.000 -0.459 0.000 1.023 153 F HN -0.268 nan 8.300 nan 0.000 0.480 154 F N 0.267 120.324 119.950 0.178 0.000 2.370 154 F HA 0.227 4.754 4.527 -0.000 0.000 0.319 154 F C 1.399 177.215 175.800 0.026 0.000 1.129 154 F CA -0.500 57.543 58.000 0.072 0.000 1.109 154 F CB 0.706 39.837 39.000 0.218 0.000 1.262 154 F HN -0.119 nan 8.300 nan 0.000 0.534 155 S N -0.078 115.746 115.700 0.207 0.000 2.526 155 S HA 0.615 5.085 4.470 -0.000 0.000 0.247 155 S C 0.040 174.714 174.600 0.125 0.000 1.076 155 S CA 0.002 58.269 58.200 0.111 0.000 1.105 155 S CB -0.683 62.540 63.200 0.037 0.000 0.793 155 S HN 1.292 nan 8.310 nan 0.000 0.458 156 G N 0.118 109.029 108.800 0.184 0.000 2.535 156 G HA2 0.346 4.306 3.960 -0.000 0.000 0.662 156 G HA3 0.346 4.306 3.960 -0.000 0.000 0.662 156 G C -0.867 174.121 174.900 0.147 0.000 1.417 156 G CA -0.515 44.676 45.100 0.152 0.000 0.866 156 G HN 0.628 nan 8.290 nan 0.000 0.647 157 S N -1.213 114.584 115.700 0.163 0.000 2.705 157 S HA 0.789 5.259 4.470 -0.000 0.000 0.280 157 S C -0.989 173.724 174.600 0.189 0.000 1.174 157 S CA -0.269 58.029 58.200 0.164 0.000 0.823 157 S CB 1.886 65.246 63.200 0.267 0.000 1.162 157 S HN 1.956 nan 8.310 nan 0.000 0.487 158 c N 1.992 120.729 118.600 0.228 0.000 2.356 158 c HA 0.830 5.400 4.570 -0.000 0.000 0.324 158 c C -0.332 173.942 174.090 0.307 0.000 1.167 158 c CA -0.187 56.285 56.329 0.237 0.000 1.420 158 c CB -0.943 41.704 42.510 0.228 0.000 2.036 158 c HN 0.928 nan 8.230 nan 0.000 0.435 159 A N 8.016 130.975 122.820 0.231 0.000 2.664 159 A HA 0.680 5.000 4.320 -0.000 0.000 0.338 159 A C -2.765 174.874 177.584 0.091 0.000 1.280 159 A CA -1.151 50.972 52.037 0.143 0.000 0.809 159 A CB 0.216 19.206 19.000 -0.016 0.000 1.114 159 A HN 0.705 nan 8.150 nan 0.000 0.479 160 P HA 0.209 nan 4.420 nan 0.000 0.265 160 P C 0.529 177.913 177.300 0.140 0.000 1.187 160 P CA 0.376 63.601 63.100 0.209 0.000 0.766 160 P CB 0.241 32.175 31.700 0.389 0.000 0.820 161 c N 0.146 118.832 118.600 0.144 0.000 5.319 161 c HA -0.121 4.449 4.570 -0.000 0.000 0.239 161 c C 1.246 175.360 174.090 0.040 0.000 1.472 161 c CA 0.347 56.745 56.329 0.114 0.000 1.403 161 c CB -2.629 40.005 42.510 0.206 0.000 2.126 161 c HN 0.818 nan 8.230 nan 0.000 0.613 162 A N 0.546 123.371 122.820 0.009 0.000 2.313 162 A HA 0.489 4.809 4.320 -0.000 0.000 0.261 162 A C 0.246 177.882 177.584 0.088 0.000 1.090 162 A CA 0.602 52.644 52.037 0.008 0.000 0.807 162 A CB 0.167 19.158 19.000 -0.016 0.000 1.055 162 A HN 0.466 nan 8.150 nan 0.000 0.492 163 D N 0.901 121.399 120.400 0.162 0.000 2.422 163 D HA 0.288 4.928 4.640 -0.000 0.000 0.227 163 D C 1.372 177.744 176.300 0.120 0.000 1.190 163 D CA 0.596 54.671 54.000 0.125 0.000 0.905 163 D CB 0.661 41.528 40.800 0.110 0.000 1.034 163 D HN 0.522 nan 8.370 nan 0.000 0.507 164 G N 2.776 111.624 108.800 0.081 0.000 2.470 164 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 164 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 164 G C 1.405 176.315 174.900 0.016 0.000 1.121 164 G CA 0.858 46.002 45.100 0.074 0.000 0.766 164 G HN 0.482 nan 8.290 nan 0.000 0.553 165 T N 0.689 115.225 114.554 -0.030 0.000 2.777 165 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 165 T C 1.887 176.487 174.700 -0.165 0.000 1.040 165 T CA 1.520 63.576 62.100 -0.073 0.000 1.141 165 T CB -0.188 68.638 68.868 -0.070 0.000 0.868 165 T HN 0.204 nan 8.240 nan 0.000 0.444 166 D N -0.049 120.159 120.400 -0.320 0.000 2.249 166 D HA 0.098 4.738 4.640 -0.000 0.000 0.205 166 D C -0.237 175.497 176.300 -0.942 0.000 0.962 166 D CA 0.642 54.211 54.000 -0.718 0.000 0.860 166 D CB 0.118 40.270 40.800 -1.081 0.000 0.955 166 D HN 0.365 nan 8.370 nan 0.000 0.505 167 F N -0.104 119.874 119.950 0.047 0.000 2.622 167 F HA 0.298 4.825 4.527 -0.000 0.000 0.338 167 F C -1.761 174.080 175.800 0.069 0.000 1.334 167 F CA -2.099 55.940 58.000 0.065 0.000 1.179 167 F CB 1.426 40.472 39.000 0.077 0.000 1.471 167 F HN -0.192 nan 8.300 nan 0.000 0.576 168 P HA -0.222 nan 4.420 nan 0.000 0.217 168 P C 0.999 178.386 177.300 0.145 0.000 1.148 168 P CA 1.592 64.762 63.100 0.117 0.000 0.828 168 P CB 0.395 32.138 31.700 0.072 0.000 0.783 169 Q N -0.367 119.538 119.800 0.174 0.000 2.226 169 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 169 Q C 2.244 178.361 176.000 0.196 0.000 0.975 169 Q CA 0.946 56.854 55.803 0.174 0.000 0.866 169 Q CB -0.789 28.061 28.738 0.186 0.000 0.915 169 Q HN 0.300 nan 8.270 nan 0.000 0.440 170 L N -0.936 120.419 121.223 0.220 0.000 2.552 170 L HA -0.039 4.301 4.340 -0.000 0.000 0.227 170 L C 0.749 177.730 176.870 0.185 0.000 1.146 170 L CA 0.203 55.172 54.840 0.215 0.000 0.858 170 L CB 0.053 42.235 42.059 0.205 0.000 0.969 170 L HN 0.353 nan 8.230 nan 0.000 0.451 171 c N -1.774 116.925 118.600 0.164 0.000 3.255 171 c HA 0.088 4.658 4.570 -0.000 0.000 0.282 171 c C 2.226 176.397 174.090 0.134 0.000 1.441 171 c CA -0.650 55.766 56.329 0.145 0.000 1.785 171 c CB -0.163 42.419 42.510 0.121 0.000 2.583 171 c HN 0.486 nan 8.230 nan 0.000 0.615 172 Q N 0.954 120.835 119.800 0.134 0.000 2.152 172 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 172 Q C 1.552 177.625 176.000 0.121 0.000 0.985 172 Q CA 1.642 57.514 55.803 0.116 0.000 0.863 172 Q CB 0.044 28.849 28.738 0.112 0.000 0.904 172 Q HN 0.506 nan 8.270 nan 0.000 0.422 173 L N -0.584 120.726 121.223 0.145 0.000 2.509 173 L HA 0.063 4.403 4.340 -0.000 0.000 0.222 173 L C 0.581 177.614 176.870 0.272 0.000 1.123 173 L CA 0.393 55.340 54.840 0.179 0.000 0.856 173 L CB 0.464 42.602 42.059 0.131 0.000 0.985 173 L HN 0.481 nan 8.230 nan 0.000 0.456 174 c N -3.599 115.131 118.600 0.216 0.000 3.430 174 c HA 0.482 5.052 4.570 -0.000 0.000 0.268 174 c C -2.678 171.483 174.090 0.118 0.000 1.101 174 c CA -2.317 54.123 56.329 0.184 0.000 1.286 174 c CB -0.300 42.364 42.510 0.257 0.000 1.795 174 c HN 0.012 nan 8.230 nan 0.000 0.569 175 P HA 0.258 nan 4.420 nan 0.000 0.259 175 P C 1.325 178.658 177.300 0.055 0.000 1.163 175 P CA 2.930 66.069 63.100 0.065 0.000 0.760 175 P CB 0.158 31.885 31.700 0.045 0.000 0.762 176 G N 2.597 111.432 108.800 0.058 0.000 2.308 176 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.221 176 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.221 176 G C 0.490 175.428 174.900 0.063 0.000 1.032 176 G CA -0.181 44.947 45.100 0.047 0.000 0.623 176 G HN 0.669 nan 8.290 nan 0.000 0.506 177 c N 1.276 119.929 118.600 0.089 0.000 4.300 177 c HA 0.024 4.594 4.570 -0.000 0.000 0.304 177 c C 1.770 175.922 174.090 0.103 0.000 1.367 177 c CA 0.386 56.783 56.329 0.113 0.000 2.032 177 c CB -2.049 40.523 42.510 0.104 0.000 1.285 177 c HN 2.075 nan 8.230 nan 0.000 0.737 178 G N -0.163 108.688 108.800 0.084 0.000 2.265 178 G HA2 0.232 4.192 3.960 -0.000 0.000 0.240 178 G HA3 0.232 4.192 3.960 -0.000 0.000 0.240 178 G C 0.569 175.500 174.900 0.052 0.000 1.270 178 G CA 0.521 45.645 45.100 0.040 0.000 0.901 178 G HN 1.055 nan 8.290 nan 0.000 0.507 179 c N 3.597 122.184 118.600 -0.021 0.000 2.365 179 c HA 0.677 5.247 4.570 -0.000 0.000 0.386 179 c C 0.974 174.776 174.090 -0.479 0.000 1.357 179 c CA 0.023 56.329 56.329 -0.038 0.000 1.747 179 c CB -2.814 39.745 42.510 0.081 0.000 2.487 179 c HN 0.980 nan 8.230 nan 0.000 0.585 180 S N -1.448 113.707 115.700 -0.908 0.000 2.655 180 S HA 0.269 4.739 4.470 -0.000 0.000 0.266 180 S C 0.596 174.687 174.600 -0.849 0.000 1.149 180 S CA 0.382 57.930 58.200 -1.087 0.000 0.818 180 S CB 0.546 63.496 63.200 -0.417 0.000 1.130 180 S HN 0.454 nan 8.310 nan 0.000 0.476 181 T N -0.135 114.210 114.554 -0.349 0.000 3.077 181 T HA 0.077 4.427 4.350 -0.000 0.000 0.269 181 T C 1.652 176.443 174.700 0.153 0.000 1.146 181 T CA 0.940 63.108 62.100 0.113 0.000 1.091 181 T CB -0.872 68.205 68.868 0.348 0.000 0.892 181 T HN 0.523 nan 8.240 nan 0.000 0.533 182 L N 0.586 121.814 121.223 0.007 0.000 2.275 182 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 182 L C 1.334 178.225 176.870 0.035 0.000 1.119 182 L CA 0.427 55.282 54.840 0.026 0.000 0.790 182 L CB -0.591 41.432 42.059 -0.060 0.000 0.919 182 L HN 0.307 nan 8.230 nan 0.000 0.443 183 N N 0.888 119.608 118.700 0.033 0.000 2.414 183 N HA 0.004 4.744 4.740 -0.000 0.000 0.256 183 N C 0.915 176.500 175.510 0.125 0.000 1.029 183 N CA -0.186 52.904 53.050 0.067 0.000 0.948 183 N CB 1.245 39.803 38.487 0.118 0.000 1.102 183 N HN 0.211 nan 8.380 nan 0.000 0.496 184 Q N 2.785 122.588 119.800 0.005 0.000 2.364 184 Q HA -0.105 4.235 4.340 -0.000 0.000 0.207 184 Q C -0.137 175.971 176.000 0.180 0.000 0.970 184 Q CA 1.339 57.151 55.803 0.015 0.000 0.888 184 Q CB -0.142 28.506 28.738 -0.150 0.000 0.951 184 Q HN 0.546 nan 8.270 nan 0.000 0.469 185 Y N -0.216 120.176 120.300 0.154 0.000 2.571 185 Y HA 0.298 4.848 4.550 -0.000 0.000 0.275 185 Y C -0.332 175.672 175.900 0.175 0.000 1.179 185 Y CA -2.162 56.019 58.100 0.134 0.000 1.242 185 Y CB -0.252 38.269 38.460 0.101 0.000 1.126 185 Y HN 0.143 nan 8.280 nan 0.000 0.524 186 F N 0.770 120.846 119.950 0.210 0.000 2.384 186 F HA 0.570 5.097 4.527 -0.000 0.000 0.338 186 F C 0.950 176.826 175.800 0.127 0.000 1.103 186 F CA 0.673 58.763 58.000 0.150 0.000 1.157 186 F CB 0.539 39.611 39.000 0.121 0.000 1.167 186 F HN 0.290 nan 8.300 nan 0.000 0.529 187 G N 4.484 112.709 108.800 -0.959 0.000 2.681 187 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 187 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 187 G C -0.151 174.587 174.900 -0.271 0.000 1.353 187 G CA 0.110 44.765 45.100 -0.741 0.000 0.872 187 G HN 0.760 nan 8.290 nan 0.000 0.557 188 Y N 0.216 120.454 120.300 -0.103 0.000 2.133 188 Y HA 0.027 4.577 4.550 -0.000 0.000 0.287 188 Y C 3.463 179.366 175.900 0.005 0.000 1.134 188 Y CA 2.271 60.343 58.100 -0.046 0.000 1.133 188 Y CB -0.720 37.683 38.460 -0.096 0.000 0.987 188 Y HN 0.418 nan 8.280 nan 0.000 0.502 189 S N -0.378 115.439 115.700 0.194 0.000 2.423 189 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 189 S C 2.301 177.024 174.600 0.206 0.000 1.014 189 S CA 0.978 59.279 58.200 0.169 0.000 0.965 189 S CB -0.783 62.489 63.200 0.120 0.000 0.785 189 S HN 0.649 nan 8.310 nan 0.000 0.495 190 G N 1.193 110.104 108.800 0.185 0.000 2.394 190 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.215 190 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.215 190 G C 1.535 176.542 174.900 0.178 0.000 1.165 190 G CA 0.747 45.993 45.100 0.244 0.000 0.784 190 G HN 0.547 nan 8.290 nan 0.000 0.535 191 A N 0.232 123.113 122.820 0.101 0.000 1.972 191 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 191 A C 2.128 179.697 177.584 -0.025 0.000 1.169 191 A CA 1.437 53.485 52.037 0.019 0.000 0.635 191 A CB -0.482 18.548 19.000 0.050 0.000 0.810 191 A HN 0.376 nan 8.150 nan 0.000 0.446 192 F N 0.504 120.415 119.950 -0.066 0.000 2.206 192 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 192 F C 2.100 177.836 175.800 -0.106 0.000 1.090 192 F CA 1.895 59.830 58.000 -0.108 0.000 1.323 192 F CB -0.165 38.764 39.000 -0.120 0.000 1.028 192 F HN 0.175 nan 8.300 nan 0.000 0.492 193 K N -0.397 119.956 120.400 -0.078 0.000 2.097 193 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 193 K C 2.475 178.868 176.600 -0.345 0.000 1.049 193 K CA 1.488 57.721 56.287 -0.091 0.000 0.933 193 K CB -0.775 31.860 32.500 0.225 0.000 0.717 193 K HN 0.485 nan 8.250 nan 0.000 0.442 194 c N 0.837 119.014 118.600 -0.706 0.000 2.413 194 c HA -0.116 4.454 4.570 -0.000 0.000 0.277 194 c C 2.485 176.232 174.090 -0.570 0.000 1.265 194 c CA 0.923 56.541 56.329 -1.186 0.000 1.752 194 c CB -0.884 40.998 42.510 -1.048 0.000 1.998 194 c HN 0.619 nan 8.230 nan 0.000 0.489 195 L N 1.442 122.394 121.223 -0.452 0.000 2.049 195 L HA 0.033 4.373 4.340 -0.000 0.000 0.203 195 L C 2.618 179.314 176.870 -0.290 0.000 1.074 195 L CA 2.371 57.011 54.840 -0.333 0.000 0.749 195 L CB -1.106 40.762 42.059 -0.319 0.000 0.907 195 L HN 0.369 nan 8.230 nan 0.000 0.439 196 K N -0.568 119.567 120.400 -0.442 0.000 2.044 196 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 196 K C 1.609 178.137 176.600 -0.121 0.000 1.049 196 K CA 2.053 58.179 56.287 -0.268 0.000 0.927 196 K CB -0.237 32.028 32.500 -0.393 0.000 0.713 196 K HN 0.383 nan 8.250 nan 0.000 0.443 197 D N -1.044 119.287 120.400 -0.114 0.000 2.264 197 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 197 D C 1.095 177.378 176.300 -0.028 0.000 0.966 197 D CA 1.371 55.359 54.000 -0.020 0.000 0.864 197 D CB 0.202 41.050 40.800 0.081 0.000 0.933 197 D HN 0.598 nan 8.370 nan 0.000 0.499 198 G N -0.441 108.313 108.800 -0.076 0.000 2.159 198 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.227 198 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.227 198 G C 1.160 176.032 174.900 -0.047 0.000 0.986 198 G CA 0.634 45.700 45.100 -0.055 0.000 0.651 198 G HN 0.498 nan 8.290 nan 0.000 0.523 199 A N -0.274 122.503 122.820 -0.071 0.000 1.898 199 A HA 0.607 4.927 4.320 -0.000 0.000 0.214 199 A C 1.703 179.242 177.584 -0.074 0.000 1.183 199 A CA 2.206 54.216 52.037 -0.044 0.000 0.622 199 A CB -0.182 18.801 19.000 -0.029 0.000 0.824 199 A HN 1.846 nan 8.150 nan 0.000 0.444 200 G N -1.959 106.757 108.800 -0.139 0.000 2.568 200 G HA2 0.467 4.427 3.960 -0.000 0.000 0.313 200 G HA3 0.467 4.427 3.960 -0.000 0.000 0.313 200 G C -0.536 174.302 174.900 -0.104 0.000 1.227 200 G CA -0.102 44.917 45.100 -0.134 0.000 0.979 200 G HN 0.037 nan 8.290 nan 0.000 0.486 201 D N -1.231 119.121 120.400 -0.080 0.000 2.355 201 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 201 D C 0.317 176.673 176.300 0.094 0.000 1.010 201 D CA 0.652 54.668 54.000 0.027 0.000 0.875 201 D CB 1.566 42.354 40.800 -0.019 0.000 0.966 201 D HN 0.133 nan 8.370 nan 0.000 0.512 202 V N 0.091 119.950 119.914 -0.091 0.000 2.932 202 V HA 0.674 4.793 4.120 -0.000 0.000 0.307 202 V C -1.830 173.983 176.094 -0.469 0.000 1.147 202 V CA -0.756 61.410 62.300 -0.222 0.000 0.951 202 V CB 2.105 33.785 31.823 -0.238 0.000 1.031 202 V HN 0.033 nan 8.190 nan 0.000 0.426 203 A N 5.521 128.065 122.820 -0.460 0.000 2.343 203 A HA 0.852 5.172 4.320 -0.000 0.000 0.308 203 A C -1.317 176.030 177.584 -0.395 0.000 1.092 203 A CA -0.355 51.453 52.037 -0.382 0.000 0.751 203 A CB 0.891 19.807 19.000 -0.140 0.000 1.203 203 A HN 0.732 nan 8.150 nan 0.000 0.452 204 F N 3.116 123.050 119.950 -0.027 0.000 2.335 204 F HA 0.461 4.988 4.527 -0.000 0.000 0.365 204 F C 0.767 176.652 175.800 0.142 0.000 1.122 204 F CA -0.187 57.852 58.000 0.065 0.000 1.151 204 F CB 1.019 40.049 39.000 0.050 0.000 1.282 204 F HN 0.526 nan 8.300 nan 0.000 0.513 205 V N 0.585 120.683 119.914 0.308 0.000 3.204 205 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 205 V C -0.642 175.636 176.094 0.306 0.000 1.324 205 V CA -1.137 61.370 62.300 0.345 0.000 1.042 205 V CB 1.407 33.368 31.823 0.230 0.000 1.167 205 V HN 0.540 nan 8.190 nan 0.000 0.478 206 Q N -0.222 119.647 119.800 0.115 0.000 2.195 206 Q HA 0.437 4.777 4.340 -0.000 0.000 0.250 206 Q C 1.087 177.009 176.000 -0.130 0.000 0.988 206 Q CA -0.135 55.661 55.803 -0.011 0.000 0.911 206 Q CB 0.843 29.323 28.738 -0.429 0.000 1.258 206 Q HN 0.925 nan 8.270 nan 0.000 0.475 207 H N 0.152 119.135 119.070 -0.145 0.000 2.422 207 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 207 H C 1.315 176.485 175.328 -0.264 0.000 1.098 207 H CA 1.916 57.765 56.048 -0.332 0.000 1.315 207 H CB -0.190 29.080 29.762 -0.820 0.000 1.382 207 H HN 0.709 nan 8.280 nan 0.000 0.523 208 S N 0.232 115.434 115.700 -0.830 0.000 2.528 208 S HA -0.021 4.448 4.470 -0.000 0.000 0.219 208 S C 1.772 176.197 174.600 -0.292 0.000 0.985 208 S CA 0.470 58.413 58.200 -0.427 0.000 0.914 208 S CB -0.360 62.468 63.200 -0.622 0.000 0.776 208 S HN 0.400 nan 8.310 nan 0.000 0.526 209 T N 3.161 117.472 114.554 -0.405 0.000 2.665 209 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 209 T C 1.550 175.894 174.700 -0.593 0.000 1.035 209 T CA 1.712 63.564 62.100 -0.414 0.000 1.151 209 T CB -0.542 68.143 68.868 -0.305 0.000 0.862 209 T HN 0.484 nan 8.240 nan 0.000 0.438 210 I N 0.031 120.151 120.570 -0.750 0.000 2.361 210 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 210 I C 1.549 177.168 176.117 -0.830 0.000 1.133 210 I CA 1.386 62.013 61.300 -1.120 0.000 1.413 210 I CB -0.097 37.265 38.000 -1.063 0.000 1.073 210 I HN 0.165 nan 8.210 nan 0.000 0.424 211 F N 0.916 120.653 119.950 -0.356 0.000 2.407 211 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 211 F C 2.263 177.926 175.800 -0.229 0.000 1.097 211 F CA 0.837 58.697 58.000 -0.234 0.000 1.422 211 F CB -0.386 38.517 39.000 -0.163 0.000 1.067 211 F HN 0.081 nan 8.300 nan 0.000 0.539 212 E N -0.360 119.753 120.200 -0.144 0.000 2.435 212 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 212 E C 1.340 177.842 176.600 -0.162 0.000 1.029 212 E CA 0.335 56.649 56.400 -0.144 0.000 0.865 212 E CB -0.037 29.556 29.700 -0.178 0.000 0.833 212 E HN 0.450 nan 8.360 nan 0.000 0.510 213 N N -0.238 118.304 118.700 -0.263 0.000 2.397 213 N HA 0.120 4.860 4.740 -0.000 0.000 0.190 213 N C -0.084 175.338 175.510 -0.146 0.000 1.099 213 N CA 0.229 53.156 53.050 -0.206 0.000 0.876 213 N CB 1.262 39.578 38.487 -0.285 0.000 1.143 213 N HN 0.036 nan 8.380 nan 0.000 0.468 214 L N 1.224 122.317 121.223 -0.217 0.000 2.345 214 L HA 0.440 4.780 4.340 -0.000 0.000 0.274 214 L C 0.885 177.714 176.870 -0.069 0.000 0.999 214 L CA -0.364 54.409 54.840 -0.112 0.000 0.849 214 L CB 1.890 43.867 42.059 -0.137 0.000 1.220 214 L HN -0.051 nan 8.230 nan 0.000 0.422 215 A N 2.920 125.729 122.820 -0.019 0.000 2.016 215 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 215 A C 0.737 178.335 177.584 0.023 0.000 1.162 215 A CA 0.697 52.738 52.037 0.006 0.000 0.662 215 A CB -0.191 18.812 19.000 0.005 0.000 0.812 215 A HN 0.698 nan 8.150 nan 0.000 0.450 216 N N 0.173 118.888 118.700 0.024 0.000 2.438 216 N HA 0.137 4.877 4.740 -0.000 0.000 0.282 216 N C 0.446 175.981 175.510 0.041 0.000 1.037 216 N CA -0.345 52.725 53.050 0.034 0.000 0.942 216 N CB 1.521 40.029 38.487 0.034 0.000 1.136 216 N HN 0.170 nan 8.380 nan 0.000 0.481 217 K N 1.845 122.275 120.400 0.050 0.000 2.211 217 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 217 K C 1.378 178.010 176.600 0.053 0.000 1.047 217 K CA 0.834 57.156 56.287 0.059 0.000 0.935 217 K CB 0.015 32.551 32.500 0.062 0.000 0.728 217 K HN 0.638 nan 8.250 nan 0.000 0.452 218 A N 1.316 124.163 122.820 0.045 0.000 1.930 218 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 218 A C 1.699 179.317 177.584 0.056 0.000 1.175 218 A CA 1.664 53.727 52.037 0.042 0.000 0.627 218 A CB -0.223 18.796 19.000 0.032 0.000 0.815 218 A HN 0.295 nan 8.150 nan 0.000 0.443 219 D N -0.677 119.767 120.400 0.073 0.000 2.194 219 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 219 D C 2.157 178.580 176.300 0.206 0.000 0.964 219 D CA 0.709 54.782 54.000 0.121 0.000 0.846 219 D CB -0.202 40.668 40.800 0.117 0.000 0.962 219 D HN 0.435 nan 8.370 nan 0.000 0.490 220 R N 0.704 121.283 120.500 0.133 0.000 2.148 220 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 220 R C 1.209 177.610 176.300 0.167 0.000 1.088 220 R CA 0.600 56.778 56.100 0.130 0.000 0.985 220 R CB -0.008 30.261 30.300 -0.051 0.000 0.880 220 R HN 0.047 nan 8.270 nan 0.000 0.451 221 D N 0.699 121.160 120.400 0.101 0.000 2.384 221 D HA -0.098 4.541 4.640 -0.000 0.000 0.222 221 D C 1.445 177.767 176.300 0.036 0.000 0.976 221 D CA 0.878 54.916 54.000 0.064 0.000 0.915 221 D CB 0.136 40.959 40.800 0.039 0.000 0.896 221 D HN 0.050 nan 8.370 nan 0.000 0.523 222 Q N -0.737 119.088 119.800 0.042 0.000 2.403 222 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 222 Q C -0.404 175.395 176.000 -0.335 0.000 0.932 222 Q CA 0.145 55.861 55.803 -0.146 0.000 0.945 222 Q CB 0.241 28.849 28.738 -0.217 0.000 1.045 222 Q HN 0.369 nan 8.270 nan 0.000 0.511 223 Y N -0.491 119.800 120.300 -0.015 0.000 2.562 223 Y HA 0.468 5.018 4.550 -0.000 0.000 0.343 223 Y C 0.367 176.250 175.900 -0.029 0.000 1.025 223 Y CA -0.957 57.134 58.100 -0.016 0.000 1.082 223 Y CB 1.673 40.147 38.460 0.024 0.000 1.264 223 Y HN -0.177 nan 8.280 nan 0.000 0.478 224 E N 0.847 121.120 120.200 0.123 0.000 2.456 224 E HA 0.625 4.975 4.350 -0.000 0.000 0.276 224 E C -1.715 174.918 176.600 0.054 0.000 0.981 224 E CA -1.008 55.424 56.400 0.053 0.000 0.814 224 E CB 2.782 32.470 29.700 -0.020 0.000 1.382 224 E HN 0.367 nan 8.360 nan 0.000 0.459 225 L N 1.333 122.583 121.223 0.045 0.000 2.334 225 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 225 L C -0.700 176.189 176.870 0.032 0.000 1.013 225 L CA -0.928 53.948 54.840 0.061 0.000 0.816 225 L CB 1.115 43.237 42.059 0.106 0.000 1.278 225 L HN 0.276 nan 8.230 nan 0.000 0.431 226 L N 1.894 123.147 121.223 0.049 0.000 2.265 226 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 226 L C -0.509 176.408 176.870 0.079 0.000 1.058 226 L CA -0.420 54.450 54.840 0.051 0.000 0.809 226 L CB 1.258 43.376 42.059 0.099 0.000 1.179 226 L HN 0.673 nan 8.230 nan 0.000 0.429 227 c N 3.124 121.753 118.600 0.049 0.000 2.351 227 c HA 0.273 4.842 4.570 -0.000 0.000 0.359 227 c C 1.883 175.996 174.090 0.037 0.000 1.193 227 c CA -0.794 55.555 56.329 0.033 0.000 2.270 227 c CB 1.237 43.749 42.510 0.004 0.000 2.369 227 c HN 0.806 nan 8.230 nan 0.000 0.553 228 L N 1.371 122.603 121.223 0.016 0.000 2.456 228 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 228 L C 1.350 178.229 176.870 0.016 0.000 1.148 228 L CA 1.160 56.012 54.840 0.021 0.000 0.825 228 L CB -0.395 41.661 42.059 -0.004 0.000 0.937 228 L HN 0.811 nan 8.230 nan 0.000 0.450 229 D N -2.082 118.321 120.400 0.005 0.000 2.460 229 D HA -0.048 4.592 4.640 -0.000 0.000 0.229 229 D C 0.068 176.377 176.300 0.015 0.000 1.170 229 D CA -0.364 53.639 54.000 0.005 0.000 0.827 229 D CB -0.530 40.265 40.800 -0.008 0.000 0.973 229 D HN 0.007 nan 8.370 nan 0.000 0.496 230 N N 0.346 119.064 118.700 0.030 0.000 2.716 230 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 230 N C -0.409 175.114 175.510 0.022 0.000 1.033 230 N CA 1.573 54.647 53.050 0.039 0.000 0.727 230 N CB -1.765 36.747 38.487 0.043 0.000 0.950 230 N HN 0.722 nan 8.380 nan 0.000 0.541 231 T N -3.340 111.221 114.554 0.012 0.000 2.864 231 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 231 T C -0.065 174.630 174.700 -0.010 0.000 1.082 231 T CA -0.966 61.133 62.100 -0.003 0.000 1.009 231 T CB 2.675 71.539 68.868 -0.006 0.000 1.234 231 T HN 0.161 nan 8.240 nan 0.000 0.526 232 R N 0.167 120.654 120.500 -0.022 0.000 2.670 232 R HA 0.706 5.046 4.340 -0.000 0.000 0.289 232 R C -0.755 175.537 176.300 -0.014 0.000 0.965 232 R CA -0.965 55.119 56.100 -0.027 0.000 0.899 232 R CB 2.189 32.452 30.300 -0.061 0.000 1.173 232 R HN 0.582 nan 8.270 nan 0.000 0.456 233 K N 1.823 122.223 120.400 0.001 0.000 2.482 233 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 233 K C -2.643 173.974 176.600 0.029 0.000 0.969 233 K CA -2.139 54.154 56.287 0.010 0.000 0.842 233 K CB 2.327 34.833 32.500 0.009 0.000 1.359 233 K HN 0.264 nan 8.250 nan 0.000 0.441 234 P HA -0.076 nan 4.420 nan 0.000 0.271 234 P C 0.883 178.241 177.300 0.098 0.000 1.244 234 P CA -0.375 62.760 63.100 0.057 0.000 0.793 234 P CB 0.406 32.138 31.700 0.052 0.000 0.984 235 V N -2.157 117.826 119.914 0.116 0.000 2.913 235 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 235 V C 0.723 177.070 176.094 0.422 0.000 1.098 235 V CA 1.836 64.239 62.300 0.172 0.000 1.121 235 V CB -1.584 30.208 31.823 -0.051 0.000 0.714 235 V HN 0.330 nan 8.190 nan 0.000 0.487 236 D N 0.626 121.232 120.400 0.343 0.000 2.347 236 D HA -0.009 4.631 4.640 -0.000 0.000 0.213 236 D C 1.465 177.756 176.300 -0.016 0.000 0.985 236 D CA 0.770 54.951 54.000 0.301 0.000 0.879 236 D CB -0.098 40.800 40.800 0.164 0.000 0.919 236 D HN 0.610 nan 8.370 nan 0.000 0.526 237 E N 0.203 120.404 120.200 0.002 0.000 2.411 237 E HA 0.018 4.368 4.350 -0.000 0.000 0.204 237 E C 0.407 176.930 176.600 -0.128 0.000 1.059 237 E CA -0.284 56.040 56.400 -0.126 0.000 1.112 237 E CB -0.015 29.654 29.700 -0.051 0.000 1.168 237 E HN 0.563 nan 8.360 nan 0.000 0.445 238 Y N -0.070 120.246 120.300 0.026 0.000 2.256 238 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 238 Y C 1.756 177.595 175.900 -0.102 0.000 1.155 238 Y CA 0.693 58.795 58.100 0.004 0.000 1.203 238 Y CB -0.378 38.114 38.460 0.054 0.000 0.980 238 Y HN -0.147 nan 8.280 nan 0.000 0.530 239 K N 0.159 120.228 120.400 -0.552 0.000 2.281 239 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 239 K C 0.618 177.174 176.600 -0.073 0.000 1.046 239 K CA 1.542 57.578 56.287 -0.419 0.000 0.938 239 K CB -0.076 32.146 32.500 -0.463 0.000 0.737 239 K HN 0.469 nan 8.250 nan 0.000 0.458 240 D N -1.352 118.992 120.400 -0.094 0.000 2.440 240 D HA 0.051 4.691 4.640 -0.000 0.000 0.216 240 D C -0.642 175.609 176.300 -0.081 0.000 1.150 240 D CA 0.189 54.142 54.000 -0.077 0.000 0.832 240 D CB 0.686 41.437 40.800 -0.081 0.000 0.992 240 D HN 0.046 nan 8.370 nan 0.000 0.502 241 c N 2.773 121.353 118.600 -0.033 0.000 3.432 241 c HA 0.206 4.776 4.570 -0.000 0.000 0.242 241 c C -0.705 173.441 174.090 0.093 0.000 1.152 241 c CA -0.487 55.835 56.329 -0.012 0.000 1.242 241 c CB -0.872 41.655 42.510 0.028 0.000 1.802 241 c HN 0.394 nan 8.230 nan 0.000 0.577 242 H N 1.289 120.397 119.070 0.063 0.000 2.949 242 H HA 0.503 5.059 4.556 -0.000 0.000 0.356 242 H C -0.112 175.297 175.328 0.134 0.000 1.212 242 H CA -0.844 55.281 56.048 0.129 0.000 1.136 242 H CB 0.969 30.821 29.762 0.149 0.000 1.869 242 H HN 0.319 nan 8.280 nan 0.000 0.556 243 L N -0.080 121.322 121.223 0.298 0.000 2.298 243 L HA 0.433 4.773 4.340 -0.000 0.000 0.209 243 L C 0.897 177.898 176.870 0.218 0.000 1.084 243 L CA 0.929 55.885 54.840 0.193 0.000 0.816 243 L CB 0.066 42.243 42.059 0.196 0.000 0.967 243 L HN 0.786 nan 8.230 nan 0.000 0.460 244 A N -0.716 122.324 122.820 0.367 0.000 2.522 244 A HA 0.492 4.811 4.320 -0.000 0.000 0.291 244 A C -1.586 176.120 177.584 0.204 0.000 1.039 244 A CA -0.598 51.604 52.037 0.275 0.000 0.643 244 A CB 0.986 20.046 19.000 0.100 0.000 1.310 244 A HN 0.043 nan 8.150 nan 0.000 0.436 245 Q N 0.131 119.939 119.800 0.014 0.000 2.293 245 Q HA 0.598 4.938 4.340 -0.000 0.000 0.261 245 Q C -0.571 175.249 176.000 -0.301 0.000 0.960 245 Q CA -0.788 54.885 55.803 -0.217 0.000 0.882 245 Q CB 2.221 30.738 28.738 -0.368 0.000 1.275 245 Q HN 1.120 nan 8.270 nan 0.000 0.445 246 V N -0.241 119.410 119.914 -0.439 0.000 2.914 246 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 246 V C -2.764 173.040 176.094 -0.483 0.000 1.084 246 V CA -3.003 58.937 62.300 -0.600 0.000 0.963 246 V CB 1.539 32.935 31.823 -0.712 0.000 1.025 246 V HN 0.585 nan 8.190 nan 0.000 0.432 247 P HA 0.255 nan 4.420 nan 0.000 0.269 247 P C -0.014 177.433 177.300 0.244 0.000 1.215 247 P CA 0.144 63.210 63.100 -0.056 0.000 0.780 247 P CB 0.355 31.988 31.700 -0.111 0.000 0.898 248 S N 0.752 116.734 115.700 0.470 0.000 2.580 248 S HA 0.060 4.530 4.470 -0.000 0.000 0.266 248 S C 0.375 175.446 174.600 0.785 0.000 1.354 248 S CA -0.335 58.328 58.200 0.772 0.000 1.008 248 S CB -0.333 63.216 63.200 0.581 0.000 0.898 248 S HN 0.425 nan 8.310 nan 0.000 0.555 249 H N 0.775 120.226 119.070 0.634 0.000 2.771 249 H HA 0.341 4.897 4.556 -0.000 0.000 0.364 249 H C 0.666 176.256 175.328 0.437 0.000 1.133 249 H CA 0.291 56.635 56.048 0.493 0.000 1.423 249 H CB 0.686 30.724 29.762 0.461 0.000 1.425 249 H HN 0.726 nan 8.280 nan 0.000 0.606 250 T N -0.813 113.996 114.554 0.425 0.000 2.916 250 T HA 0.326 4.676 4.350 -0.000 0.000 0.305 250 T C -0.618 174.231 174.700 0.248 0.000 1.119 250 T CA -1.004 61.275 62.100 0.299 0.000 1.008 250 T CB 1.139 70.038 68.868 0.051 0.000 1.129 250 T HN 0.237 nan 8.240 nan 0.000 0.480 251 V N 3.237 123.306 119.914 0.259 0.000 2.555 251 V HA 0.523 4.642 4.120 -0.000 0.000 0.286 251 V C 0.810 176.945 176.094 0.068 0.000 1.044 251 V CA -0.339 62.084 62.300 0.205 0.000 1.026 251 V CB 0.727 32.715 31.823 0.275 0.000 0.981 251 V HN 0.953 nan 8.190 nan 0.000 0.480 252 V N 2.106 122.026 119.914 0.009 0.000 2.919 252 V HA 1.080 5.200 4.120 -0.000 0.000 0.316 252 V C -0.092 175.970 176.094 -0.053 0.000 1.077 252 V CA -0.517 61.776 62.300 -0.012 0.000 0.977 252 V CB 1.605 33.435 31.823 0.011 0.000 1.039 252 V HN 1.169 nan 8.190 nan 0.000 0.441 253 A N 2.374 125.175 122.820 -0.032 0.000 2.593 253 A HA 0.785 5.105 4.320 -0.000 0.000 0.290 253 A C -0.274 177.297 177.584 -0.022 0.000 1.126 253 A CA -1.169 50.843 52.037 -0.041 0.000 0.695 253 A CB 1.436 20.422 19.000 -0.024 0.000 1.290 253 A HN 0.910 nan 8.150 nan 0.000 0.414 254 R N 0.244 120.729 120.500 -0.026 0.000 2.734 254 R HA 0.169 4.509 4.340 -0.000 0.000 0.266 254 R C 1.170 177.467 176.300 -0.005 0.000 1.044 254 R CA 0.698 56.787 56.100 -0.018 0.000 1.128 254 R CB 0.450 30.738 30.300 -0.021 0.000 1.010 254 R HN 0.858 nan 8.270 nan 0.000 0.461 255 S N 1.849 117.546 115.700 -0.004 0.000 2.470 255 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 255 S C 0.886 175.488 174.600 0.003 0.000 1.006 255 S CA 0.357 58.560 58.200 0.005 0.000 0.934 255 S CB 0.264 63.466 63.200 0.004 0.000 0.778 255 S HN 0.591 nan 8.310 nan 0.000 0.517 256 M N 1.247 120.846 119.600 -0.003 0.000 2.326 256 M HA 0.560 5.040 4.480 -0.000 0.000 0.306 256 M C 0.256 176.554 176.300 -0.002 0.000 1.054 256 M CA 0.169 55.468 55.300 -0.001 0.000 0.922 256 M CB 1.549 34.146 32.600 -0.005 0.000 1.632 256 M HN 0.387 nan 8.290 nan 0.000 0.436 257 G N 2.851 111.653 108.800 0.002 0.000 2.305 257 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 257 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 257 G C 0.483 175.383 174.900 0.002 0.000 1.036 257 G CA 0.477 45.578 45.100 0.003 0.000 0.887 257 G HN 1.140 nan 8.290 nan 0.000 0.505 258 G N -0.645 108.158 108.800 0.005 0.000 2.813 258 G HA2 0.277 4.237 3.960 -0.000 0.000 0.209 258 G HA3 0.277 4.237 3.960 -0.000 0.000 0.209 258 G C 0.956 175.863 174.900 0.011 0.000 1.150 258 G CA 0.628 45.729 45.100 0.002 0.000 0.785 258 G HN 0.966 nan 8.290 nan 0.000 0.535 259 K N 0.202 120.616 120.400 0.023 0.000 3.088 259 K HA -0.202 4.118 4.320 -0.000 0.000 0.273 259 K C 1.650 178.288 176.600 0.062 0.000 1.111 259 K CA 0.853 57.164 56.287 0.039 0.000 0.803 259 K CB -0.823 31.695 32.500 0.031 0.000 1.226 259 K HN 0.685 nan 8.250 nan 0.000 0.485 260 E N 0.936 121.175 120.200 0.064 0.000 2.209 260 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 260 E C 1.183 177.873 176.600 0.149 0.000 0.993 260 E CA 1.953 58.410 56.400 0.094 0.000 0.819 260 E CB -0.126 29.617 29.700 0.070 0.000 0.745 260 E HN 0.620 nan 8.360 nan 0.000 0.477 261 D N 1.962 122.440 120.400 0.131 0.000 2.117 261 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 261 D C 2.334 178.743 176.300 0.182 0.000 0.982 261 D CA 0.786 54.888 54.000 0.170 0.000 0.828 261 D CB -0.778 40.095 40.800 0.121 0.000 0.967 261 D HN 0.293 nan 8.370 nan 0.000 0.464 262 L N 0.005 121.304 121.223 0.126 0.000 2.093 262 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 262 L C 2.813 179.756 176.870 0.122 0.000 1.085 262 L CA 0.541 55.442 54.840 0.101 0.000 0.755 262 L CB -0.340 41.763 42.059 0.073 0.000 0.904 262 L HN -0.046 nan 8.230 nan 0.000 0.435 263 I N -0.804 119.860 120.570 0.157 0.000 2.179 263 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 263 I C 2.486 178.732 176.117 0.215 0.000 1.088 263 I CA 1.732 63.154 61.300 0.203 0.000 1.357 263 I CB -0.392 37.720 38.000 0.186 0.000 1.051 263 I HN 0.526 nan 8.210 nan 0.000 0.409 264 W N 2.214 123.564 121.300 0.083 0.000 2.381 264 W HA -0.223 4.437 4.660 0.000 0.000 0.301 264 W C 2.315 178.886 176.519 0.087 0.000 1.205 264 W CA 1.711 59.101 57.345 0.075 0.000 1.285 264 W CB -0.107 29.396 29.460 0.072 0.000 1.133 264 W HN 0.226 nan 8.180 nan 0.000 0.521 265 E N 0.782 120.925 120.200 -0.096 0.000 2.085 265 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 265 E C 2.337 178.833 176.600 -0.174 0.000 0.994 265 E CA 1.799 58.095 56.400 -0.173 0.000 0.801 265 E CB -0.495 29.204 29.700 -0.002 0.000 0.743 265 E HN 0.269 nan 8.360 nan 0.000 0.453 266 L N 0.655 121.838 121.223 -0.066 0.000 2.027 266 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 266 L C 2.178 179.036 176.870 -0.020 0.000 1.074 266 L CA 1.565 56.400 54.840 -0.009 0.000 0.745 266 L CB -0.315 41.788 42.059 0.073 0.000 0.898 266 L HN 0.205 nan 8.230 nan 0.000 0.433 267 L N -0.262 120.894 121.223 -0.111 0.000 2.093 267 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 267 L C 2.356 179.097 176.870 -0.216 0.000 1.085 267 L CA 1.291 56.001 54.840 -0.217 0.000 0.755 267 L CB -0.800 40.938 42.059 -0.535 0.000 0.904 267 L HN 0.427 nan 8.230 nan 0.000 0.435 268 N N 0.010 118.379 118.700 -0.552 0.000 2.120 268 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 268 N C 1.912 177.322 175.510 -0.167 0.000 1.024 268 N CA 1.395 54.119 53.050 -0.544 0.000 0.852 268 N CB 0.042 37.966 38.487 -0.939 0.000 1.003 268 N HN 0.281 nan 8.380 nan 0.000 0.424 269 Q N -0.540 119.202 119.800 -0.097 0.000 2.123 269 Q HA 0.009 4.349 4.340 -0.000 0.000 0.199 269 Q C 1.991 178.117 176.000 0.209 0.000 0.966 269 Q CA 1.253 57.101 55.803 0.074 0.000 0.845 269 Q CB -0.187 28.606 28.738 0.092 0.000 0.907 269 Q HN 0.477 nan 8.270 nan 0.000 0.439 270 A N 1.955 124.901 122.820 0.209 0.000 1.883 270 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 270 A C 2.074 179.810 177.584 0.254 0.000 1.186 270 A CA 1.891 54.150 52.037 0.369 0.000 0.624 270 A CB -0.691 18.566 19.000 0.429 0.000 0.822 270 A HN 0.546 nan 8.150 nan 0.000 0.444 271 Q N -0.832 119.065 119.800 0.161 0.000 2.224 271 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 271 Q C 1.608 177.626 176.000 0.030 0.000 0.970 271 Q CA 1.485 57.349 55.803 0.102 0.000 0.865 271 Q CB -0.334 28.500 28.738 0.159 0.000 0.922 271 Q HN 0.746 nan 8.270 nan 0.000 0.445 272 E N 0.132 120.323 120.200 -0.015 0.000 2.107 272 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 272 E C 1.548 177.970 176.600 -0.296 0.000 0.982 272 E CA 1.193 57.504 56.400 -0.148 0.000 0.809 272 E CB 0.081 29.651 29.700 -0.216 0.000 0.756 272 E HN 0.617 nan 8.360 nan 0.000 0.459 273 H N -1.797 117.120 119.070 -0.255 0.000 2.431 273 H HA 0.048 4.604 4.556 -0.000 0.000 0.295 273 H C 0.524 175.350 175.328 -0.836 0.000 1.038 273 H CA 0.891 56.562 56.048 -0.628 0.000 1.360 273 H CB 0.378 29.565 29.762 -0.957 0.000 1.433 273 H HN 0.054 nan 8.280 nan 0.000 0.536 274 F N -0.220 119.805 119.950 0.125 0.000 2.791 274 F HA 0.340 4.867 4.527 -0.000 0.000 0.316 274 F C 1.370 177.084 175.800 -0.144 0.000 1.134 274 F CA -0.317 57.686 58.000 0.006 0.000 1.222 274 F CB 0.161 39.219 39.000 0.097 0.000 1.034 274 F HN 0.040 nan 8.300 nan 0.000 0.516 275 G N 0.321 109.127 108.800 0.010 0.000 2.570 275 G HA2 0.115 4.075 3.960 -0.000 0.000 0.276 275 G HA3 0.115 4.075 3.960 -0.000 0.000 0.276 275 G C 0.112 175.026 174.900 0.023 0.000 1.346 275 G CA -0.702 44.416 45.100 0.029 0.000 1.034 275 G HN -0.032 nan 8.290 nan 0.000 0.512 276 K N 1.120 121.551 120.400 0.051 0.000 2.466 276 K HA -0.010 4.310 4.320 -0.000 0.000 0.278 276 K C -0.259 176.323 176.600 -0.031 0.000 1.048 276 K CA 0.715 56.981 56.287 -0.035 0.000 1.088 276 K CB 0.281 32.697 32.500 -0.140 0.000 0.884 276 K HN 0.569 nan 8.250 nan 0.000 0.478 277 D N 2.195 122.571 120.400 -0.040 0.000 2.911 277 D HA -0.176 4.464 4.640 -0.000 0.000 0.227 277 D C 0.642 176.928 176.300 -0.023 0.000 1.164 277 D CA 0.966 54.949 54.000 -0.029 0.000 0.782 277 D CB -0.277 40.510 40.800 -0.021 0.000 1.094 277 D HN 0.509 nan 8.370 nan 0.000 0.425 278 K N -0.403 119.982 120.400 -0.024 0.000 2.202 278 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 278 K C 1.099 177.686 176.600 -0.022 0.000 1.051 278 K CA 0.442 56.707 56.287 -0.037 0.000 0.977 278 K CB 0.539 33.001 32.500 -0.064 0.000 0.792 278 K HN 0.185 nan 8.250 nan 0.000 0.469 279 S N 0.083 115.799 115.700 0.026 0.000 2.548 279 S HA 0.350 4.820 4.470 -0.000 0.000 0.286 279 S C 0.247 174.887 174.600 0.068 0.000 1.098 279 S CA -0.630 57.622 58.200 0.086 0.000 0.930 279 S CB 1.507 64.868 63.200 0.267 0.000 1.070 279 S HN -0.097 nan 8.310 nan 0.000 0.480 280 K N 1.925 122.366 120.400 0.068 0.000 2.379 280 K HA 0.166 4.486 4.320 -0.000 0.000 0.194 280 K C 0.676 177.306 176.600 0.050 0.000 1.031 280 K CA 0.543 56.854 56.287 0.040 0.000 1.037 280 K CB 0.194 32.716 32.500 0.038 0.000 0.824 280 K HN 0.557 nan 8.250 nan 0.000 0.516 281 E N -0.610 119.648 120.200 0.096 0.000 2.102 281 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 281 E C -0.244 176.295 176.600 -0.102 0.000 0.971 281 E CA 0.513 56.956 56.400 0.072 0.000 0.821 281 E CB 0.236 30.051 29.700 0.191 0.000 0.777 281 E HN 0.024 nan 8.360 nan 0.000 0.460 282 F N -0.064 119.709 119.950 -0.295 0.000 2.641 282 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 282 F C -1.817 173.876 175.800 -0.178 0.000 1.105 282 F CA -0.886 56.824 58.000 -0.483 0.000 0.964 282 F CB 1.627 39.917 39.000 -1.182 0.000 1.294 282 F HN -0.342 nan 8.300 nan 0.000 0.442 283 Q N 4.737 123.844 119.800 -1.156 0.000 2.321 283 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 283 Q C 0.050 175.332 176.000 -1.197 0.000 1.032 283 Q CA -0.609 54.706 55.803 -0.814 0.000 0.784 283 Q CB 2.174 30.643 28.738 -0.449 0.000 1.264 283 Q HN 0.770 nan 8.270 nan 0.000 0.448 284 L N 1.466 122.143 121.223 -0.910 0.000 2.093 284 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 284 L C 0.303 176.619 176.870 -0.925 0.000 1.085 284 L CA 1.728 55.965 54.840 -1.005 0.000 0.755 284 L CB 0.089 41.427 42.059 -1.202 0.000 0.904 284 L HN 0.706 nan 8.230 nan 0.000 0.435 285 F N -0.646 119.121 119.950 -0.305 0.000 2.819 285 F HA 0.377 4.904 4.527 0.000 0.000 0.294 285 F C 0.685 176.359 175.800 -0.211 0.000 1.166 285 F CA -0.102 57.756 58.000 -0.237 0.000 1.374 285 F CB -0.761 38.048 39.000 -0.318 0.000 0.956 285 F HN 0.087 nan 8.300 nan 0.000 0.509 286 S N -1.734 113.882 115.700 -0.140 0.000 2.627 286 S HA 0.723 5.193 4.470 -0.000 0.000 0.268 286 S C -0.854 173.643 174.600 -0.171 0.000 1.130 286 S CA -0.720 57.408 58.200 -0.121 0.000 0.819 286 S CB 1.857 64.984 63.200 -0.122 0.000 1.100 286 S HN 0.060 nan 8.310 nan 0.000 0.465 287 S N 0.544 116.174 115.700 -0.116 0.000 2.556 287 S HA 0.621 5.090 4.470 -0.000 0.000 0.280 287 S C -2.613 171.904 174.600 -0.139 0.000 1.141 287 S CA -0.815 57.320 58.200 -0.108 0.000 0.883 287 S CB 1.652 64.860 63.200 0.012 0.000 1.103 287 S HN 0.642 nan 8.310 nan 0.000 0.453 288 P HA 0.061 nan 4.420 nan 0.000 0.233 288 P C 0.590 177.704 177.300 -0.311 0.000 1.167 288 P CA 0.732 63.651 63.100 -0.303 0.000 0.770 288 P CB -0.188 31.287 31.700 -0.376 0.000 0.837 289 H N -0.716 118.354 119.070 -0.000 0.000 2.548 289 H HA 0.403 4.959 4.556 -0.000 0.000 0.265 289 H C 1.343 176.626 175.328 -0.074 0.000 0.969 289 H CA 1.071 57.117 56.048 -0.004 0.000 1.155 289 H CB 0.533 30.336 29.762 0.069 0.000 1.394 289 H HN 0.209 nan 8.280 nan 0.000 0.570 290 G N 0.211 109.026 108.800 0.025 0.000 2.352 290 G HA2 0.096 4.056 3.960 -0.000 0.000 0.302 290 G HA3 0.096 4.056 3.960 -0.000 0.000 0.302 290 G C -1.438 173.481 174.900 0.031 0.000 1.370 290 G CA -1.062 44.035 45.100 -0.005 0.000 0.918 290 G HN -0.025 nan 8.290 nan 0.000 0.610 291 K N 0.658 121.087 120.400 0.048 0.000 2.130 291 K HA 0.453 4.773 4.320 -0.000 0.000 0.268 291 K C -0.547 176.120 176.600 0.111 0.000 0.983 291 K CA -0.468 55.853 56.287 0.058 0.000 0.893 291 K CB 1.129 33.659 32.500 0.050 0.000 1.066 291 K HN 0.547 nan 8.250 nan 0.000 0.450 292 D N 1.402 121.864 120.400 0.104 0.000 2.708 292 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 292 D C -0.552 175.851 176.300 0.173 0.000 1.146 292 D CA 0.913 55.005 54.000 0.154 0.000 0.662 292 D CB -1.287 39.636 40.800 0.204 0.000 1.059 292 D HN 0.389 nan 8.370 nan 0.000 0.428 293 L N 0.155 121.456 121.223 0.130 0.000 2.281 293 L HA 0.317 4.657 4.340 -0.000 0.000 0.285 293 L C 2.018 178.892 176.870 0.008 0.000 1.074 293 L CA -0.601 54.304 54.840 0.108 0.000 0.817 293 L CB 0.764 42.891 42.059 0.113 0.000 1.168 293 L HN 0.147 nan 8.230 nan 0.000 0.434 294 L N 1.321 122.512 121.223 -0.052 0.000 3.417 294 L HA -0.336 4.004 4.340 -0.000 0.000 0.368 294 L C -0.341 176.155 176.870 -0.623 0.000 0.810 294 L CA 1.486 56.094 54.840 -0.388 0.000 3.108 294 L CB -1.138 40.487 42.059 -0.725 0.000 0.687 294 L HN 0.421 nan 8.230 nan 0.000 0.756 295 F N -0.796 119.271 119.950 0.196 0.000 2.613 295 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 295 F C 0.400 176.343 175.800 0.238 0.000 1.075 295 F CA -0.967 57.211 58.000 0.296 0.000 0.945 295 F CB 1.200 40.422 39.000 0.369 0.000 1.310 295 F HN -0.255 nan 8.300 nan 0.000 0.467 296 K N 0.819 121.457 120.400 0.398 0.000 2.350 296 K HA 0.090 4.409 4.320 -0.000 0.000 0.279 296 K C -0.011 176.661 176.600 0.120 0.000 1.027 296 K CA -0.138 56.247 56.287 0.162 0.000 0.969 296 K CB 0.640 33.128 32.500 -0.020 0.000 0.954 296 K HN 0.521 nan 8.250 nan 0.000 0.474 297 D N 0.426 120.842 120.400 0.027 0.000 2.218 297 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 297 D C 1.593 177.811 176.300 -0.136 0.000 0.976 297 D CA 1.375 55.364 54.000 -0.019 0.000 0.853 297 D CB 0.040 40.805 40.800 -0.059 0.000 0.939 297 D HN 0.536 nan 8.370 nan 0.000 0.481 298 S N -0.558 115.026 115.700 -0.194 0.000 2.607 298 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 298 S C 1.000 175.528 174.600 -0.121 0.000 0.969 298 S CA -0.078 57.993 58.200 -0.216 0.000 0.927 298 S CB -0.082 62.903 63.200 -0.357 0.000 0.772 298 S HN 0.197 nan 8.310 nan 0.000 0.533 299 A N 0.867 123.527 122.820 -0.267 0.000 2.386 299 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 299 A C 0.422 177.246 177.584 -1.266 0.000 1.082 299 A CA -0.240 51.392 52.037 -0.674 0.000 0.789 299 A CB 0.100 18.578 19.000 -0.870 0.000 1.025 299 A HN 0.547 nan 8.150 nan 0.000 0.490 300 H N -0.430 117.827 119.070 -1.355 0.000 2.874 300 H HA 0.430 4.986 4.556 -0.000 0.000 0.264 300 H C 0.915 175.364 175.328 -1.465 0.000 1.007 300 H CA 0.948 56.285 56.048 -1.184 0.000 1.207 300 H CB 0.966 30.357 29.762 -0.618 0.000 1.487 300 H HN 1.048 nan 8.280 nan 0.000 0.505 301 G N -1.035 106.594 108.800 -1.952 0.000 2.323 301 G HA2 0.296 4.256 3.960 -0.000 0.000 0.291 301 G HA3 0.296 4.256 3.960 -0.000 0.000 0.291 301 G C -1.857 172.279 174.900 -1.273 0.000 1.278 301 G CA -0.923 43.323 45.100 -1.424 0.000 0.860 301 G HN -0.019 nan 8.290 nan 0.000 0.504 302 F N -0.406 119.550 119.950 0.010 0.000 2.561 302 F HA 0.834 5.361 4.527 -0.000 0.000 0.321 302 F C 0.185 176.334 175.800 0.582 0.000 1.065 302 F CA -0.911 57.269 58.000 0.299 0.000 0.934 302 F CB 2.296 41.491 39.000 0.325 0.000 1.215 302 F HN 0.278 nan 8.300 nan 0.000 0.471 303 L N 1.974 123.600 121.223 0.673 0.000 2.385 303 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 303 L C -0.349 176.585 176.870 0.108 0.000 0.990 303 L CA -0.979 54.077 54.840 0.361 0.000 0.821 303 L CB 2.297 44.504 42.059 0.246 0.000 1.279 303 L HN 0.560 nan 8.230 nan 0.000 0.412 304 K N 1.570 121.731 120.400 -0.399 0.000 2.350 304 K HA 0.333 4.652 4.320 -0.000 0.000 0.279 304 K C -0.646 175.833 176.600 -0.203 0.000 1.027 304 K CA -0.422 55.518 56.287 -0.579 0.000 0.969 304 K CB 1.160 32.966 32.500 -1.157 0.000 0.954 304 K HN 0.307 nan 8.250 nan 0.000 0.474 305 V N 6.483 126.336 119.914 -0.101 0.000 2.649 305 V HA 0.154 4.274 4.120 -0.000 0.000 0.292 305 V C -1.939 174.132 176.094 -0.038 0.000 1.055 305 V CA -1.651 60.644 62.300 -0.010 0.000 1.023 305 V CB 0.947 32.759 31.823 -0.018 0.000 0.992 305 V HN 0.861 nan 8.190 nan 0.000 0.480 306 P HA 0.158 nan 4.420 nan 0.000 0.268 306 P C -2.608 174.692 177.300 0.000 0.000 1.208 306 P CA -0.997 62.100 63.100 -0.005 0.000 0.777 306 P CB -0.432 31.283 31.700 0.025 0.000 0.875 307 P HA -0.029 nan 4.420 nan 0.000 0.260 307 P C 0.061 177.372 177.300 0.019 0.000 1.172 307 P CA 0.523 63.624 63.100 0.002 0.000 0.760 307 P CB -0.016 31.685 31.700 0.001 0.000 0.773 308 R N -0.190 120.324 120.500 0.022 0.000 3.627 308 R HA -0.230 4.110 4.340 -0.000 0.000 0.281 308 R C 0.405 176.734 176.300 0.048 0.000 1.140 308 R CA 0.352 56.472 56.100 0.034 0.000 0.761 308 R CB -1.855 28.464 30.300 0.032 0.000 1.181 308 R HN 0.533 nan 8.270 nan 0.000 0.472 309 M N 2.101 121.733 119.600 0.054 0.000 2.228 309 M HA 0.028 4.508 4.480 -0.000 0.000 0.351 309 M C 0.737 177.091 176.300 0.089 0.000 1.233 309 M CA 0.224 55.572 55.300 0.081 0.000 1.129 309 M CB 0.486 33.153 32.600 0.111 0.000 1.604 309 M HN 0.137 nan 8.290 nan 0.000 0.457 310 D N 3.664 124.125 120.400 0.102 0.000 2.388 310 D HA 0.276 4.916 4.640 -0.000 0.000 0.254 310 D C 0.467 176.826 176.300 0.097 0.000 1.111 310 D CA -0.207 53.859 54.000 0.110 0.000 0.993 310 D CB 1.114 41.985 40.800 0.119 0.000 1.118 310 D HN 0.701 nan 8.370 nan 0.000 0.502 311 A N 1.250 124.096 122.820 0.043 0.000 1.908 311 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 311 A C 2.078 179.669 177.584 0.011 0.000 1.181 311 A CA 1.539 53.595 52.037 0.032 0.000 0.627 311 A CB -0.595 18.364 19.000 -0.069 0.000 0.818 311 A HN 0.676 nan 8.150 nan 0.000 0.445 312 K N -1.163 119.125 120.400 -0.186 0.000 2.063 312 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 312 K C 2.174 178.802 176.600 0.046 0.000 1.048 312 K CA 1.636 57.880 56.287 -0.072 0.000 0.928 312 K CB -0.306 32.129 32.500 -0.108 0.000 0.713 312 K HN 0.596 nan 8.250 nan 0.000 0.442 313 M N 0.056 119.699 119.600 0.071 0.000 2.156 313 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 313 M C 2.217 178.583 176.300 0.109 0.000 1.067 313 M CA 1.408 56.761 55.300 0.090 0.000 1.131 313 M CB -0.148 32.505 32.600 0.089 0.000 1.368 313 M HN 0.098 nan 8.290 nan 0.000 0.416 314 Y N 1.218 121.550 120.300 0.053 0.000 2.097 314 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 314 Y C 1.781 177.741 175.900 0.100 0.000 1.152 314 Y CA 1.987 60.133 58.100 0.077 0.000 1.136 314 Y CB -0.524 37.989 38.460 0.088 0.000 0.975 314 Y HN 0.182 nan 8.280 nan 0.000 0.498 315 L N -0.146 121.111 121.223 0.056 0.000 2.141 315 L HA 0.050 4.389 4.340 -0.000 0.000 0.209 315 L C 1.187 178.072 176.870 0.024 0.000 1.094 315 L CA 0.835 55.708 54.840 0.055 0.000 0.763 315 L CB -1.188 41.007 42.059 0.227 0.000 0.908 315 L HN 0.525 nan 8.230 nan 0.000 0.437 316 G N -2.368 106.450 108.800 0.029 0.000 2.675 316 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.686 316 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.686 316 G C -0.305 174.642 174.900 0.078 0.000 1.215 316 G CA -0.140 44.988 45.100 0.047 0.000 0.777 316 G HN 0.014 nan 8.290 nan 0.000 0.638 317 Y N 0.609 120.904 120.300 -0.009 0.000 2.145 317 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 317 Y C 2.727 178.615 175.900 -0.020 0.000 1.145 317 Y CA 2.817 60.906 58.100 -0.017 0.000 1.148 317 Y CB -0.039 38.411 38.460 -0.017 0.000 0.981 317 Y HN 0.775 nan 8.280 nan 0.000 0.507 318 E N -1.229 118.954 120.200 -0.027 0.000 2.012 318 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 318 E C 2.040 178.583 176.600 -0.094 0.000 1.007 318 E CA 1.739 58.092 56.400 -0.078 0.000 0.816 318 E CB -0.910 28.795 29.700 0.008 0.000 0.762 318 E HN 0.495 nan 8.360 nan 0.000 0.451 319 Y N 1.814 122.018 120.300 -0.160 0.000 2.165 319 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 319 Y C 2.284 178.048 175.900 -0.227 0.000 1.155 319 Y CA 0.860 58.862 58.100 -0.162 0.000 1.164 319 Y CB -0.476 37.913 38.460 -0.118 0.000 0.978 319 Y HN -0.173 nan 8.280 nan 0.000 0.513 320 V N -0.860 118.866 119.914 -0.312 0.000 2.626 320 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 320 V C 2.217 178.009 176.094 -0.504 0.000 1.067 320 V CA 2.201 64.220 62.300 -0.467 0.000 1.081 320 V CB -1.044 30.619 31.823 -0.267 0.000 0.686 320 V HN 0.425 nan 8.190 nan 0.000 0.468 321 T N 0.534 114.791 114.554 -0.495 0.000 2.701 321 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 321 T C 2.147 176.634 174.700 -0.355 0.000 1.040 321 T CA 1.570 63.389 62.100 -0.469 0.000 1.147 321 T CB -0.444 68.099 68.868 -0.542 0.000 0.865 321 T HN 0.564 nan 8.240 nan 0.000 0.426 322 A N 1.155 123.787 122.820 -0.313 0.000 1.948 322 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 322 A C 2.282 179.673 177.584 -0.322 0.000 1.177 322 A CA 1.443 53.327 52.037 -0.255 0.000 0.636 322 A CB -0.865 18.050 19.000 -0.142 0.000 0.815 322 A HN 0.554 nan 8.150 nan 0.000 0.449 323 I N -1.414 118.876 120.570 -0.467 0.000 2.286 323 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 323 I C 2.809 178.700 176.117 -0.376 0.000 1.104 323 I CA 1.104 62.115 61.300 -0.483 0.000 1.397 323 I CB -0.362 37.167 38.000 -0.786 0.000 1.072 323 I HN 0.302 nan 8.210 nan 0.000 0.417 324 R N 0.989 121.260 120.500 -0.381 0.000 2.070 324 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 324 R C 1.941 178.117 176.300 -0.206 0.000 1.138 324 R CA 1.884 57.841 56.100 -0.238 0.000 0.936 324 R CB -0.634 29.544 30.300 -0.203 0.000 0.839 324 R HN 0.466 nan 8.270 nan 0.000 0.429 325 N N 0.430 118.984 118.700 -0.243 0.000 2.513 325 N HA -0.168 4.572 4.740 -0.000 0.000 0.187 325 N C 1.400 176.676 175.510 -0.390 0.000 1.056 325 N CA 0.281 53.168 53.050 -0.272 0.000 0.907 325 N CB 0.026 38.357 38.487 -0.260 0.000 0.954 325 N HN 0.055 nan 8.380 nan 0.000 0.445 326 L N 0.477 121.502 121.223 -0.328 0.000 2.249 326 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 326 L C 2.002 178.759 176.870 -0.188 0.000 1.090 326 L CA 1.181 55.822 54.840 -0.332 0.000 0.802 326 L CB 0.018 41.959 42.059 -0.197 0.000 0.947 326 L HN -0.120 nan 8.230 nan 0.000 0.453 327 R N -0.645 119.782 120.500 -0.122 0.000 2.062 327 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 327 R C 1.891 178.176 176.300 -0.024 0.000 1.125 327 R CA 1.659 57.742 56.100 -0.029 0.000 0.966 327 R CB -0.008 30.295 30.300 0.004 0.000 0.861 327 R HN 0.455 nan 8.270 nan 0.000 0.433 328 E N -1.021 119.142 120.200 -0.062 0.000 2.110 328 E HA 0.241 4.591 4.350 -0.000 0.000 0.194 328 E C 0.416 176.971 176.600 -0.074 0.000 0.944 328 E CA 0.255 56.635 56.400 -0.034 0.000 0.899 328 E CB -0.160 29.524 29.700 -0.025 0.000 0.907 328 E HN 0.214 nan 8.360 nan 0.000 0.473 329 G N 1.177 109.883 108.800 -0.157 0.000 3.556 329 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.507 329 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.507 329 G C -0.419 174.434 174.900 -0.078 0.000 0.819 329 G CA 0.445 45.398 45.100 -0.244 0.000 1.238 329 G HN 0.166 nan 8.290 nan 0.000 0.566 330 T N 3.222 117.752 114.554 -0.041 0.000 2.848 330 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 330 T C 0.747 175.484 174.700 0.061 0.000 0.995 330 T CA -0.253 61.875 62.100 0.047 0.000 0.970 330 T CB 1.381 70.261 68.868 0.020 0.000 0.976 330 T HN 0.880 nan 8.240 nan 0.000 0.441 331 c N 0.000 118.674 118.600 0.124 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.393 56.329 0.106 0.000 1.963 331 c CB 0.000 42.567 42.510 0.096 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568