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 1s0w_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.259 175.328 -0.115 0.000 0.993 26 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 26 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 27 P HA -0.174 nan 4.420 nan 0.000 0.218 27 P C 1.071 178.357 177.300 -0.025 0.000 1.146 27 P CA 1.190 64.223 63.100 -0.112 0.000 0.813 27 P CB 0.533 32.124 31.700 -0.181 0.000 0.778 28 E N -0.230 120.037 120.200 0.113 0.000 2.204 28 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 28 E C 1.897 178.418 176.600 -0.132 0.000 0.990 28 E CA 1.430 57.783 56.400 -0.078 0.000 0.821 28 E CB -1.041 28.412 29.700 -0.412 0.000 0.750 28 E HN 0.208 nan 8.360 nan 0.000 0.477 29 T N 0.469 114.949 114.554 -0.123 0.000 2.812 29 T HA -0.090 4.260 4.350 -0.000 0.000 0.264 29 T C 1.450 175.988 174.700 -0.270 0.000 1.042 29 T CA 0.651 62.645 62.100 -0.177 0.000 1.140 29 T CB -0.123 68.664 68.868 -0.135 0.000 0.870 29 T HN 0.068 nan 8.240 nan 0.000 0.445 30 L N 1.270 122.371 121.223 -0.204 0.000 2.131 30 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 30 L C 2.580 179.293 176.870 -0.262 0.000 1.092 30 L CA 1.110 55.801 54.840 -0.249 0.000 0.759 30 L CB -1.305 40.711 42.059 -0.072 0.000 0.903 30 L HN 0.155 nan 8.230 nan 0.000 0.435 31 V N -0.448 119.368 119.914 -0.163 0.000 2.407 31 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 31 V C 2.595 178.591 176.094 -0.164 0.000 1.055 31 V CA 1.677 63.900 62.300 -0.129 0.000 1.049 31 V CB -0.546 31.231 31.823 -0.077 0.000 0.662 31 V HN 0.368 nan 8.190 nan 0.000 0.455 32 K N 0.409 120.696 120.400 -0.188 0.000 2.097 32 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 32 K C 1.839 178.289 176.600 -0.250 0.000 1.050 32 K CA 1.436 57.611 56.287 -0.185 0.000 0.938 32 K CB -0.620 31.777 32.500 -0.171 0.000 0.718 32 K HN 0.278 nan 8.250 nan 0.000 0.442 33 V N 1.307 120.993 119.914 -0.381 0.000 2.307 33 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 33 V C 2.009 177.831 176.094 -0.453 0.000 1.045 33 V CA 2.097 64.105 62.300 -0.487 0.000 1.024 33 V CB -0.409 30.959 31.823 -0.757 0.000 0.651 33 V HN 0.347 nan 8.190 nan 0.000 0.449 34 K N -0.008 120.110 120.400 -0.469 0.000 2.097 34 K HA -0.225 4.094 4.320 -0.000 0.000 0.206 34 K C 1.965 178.487 176.600 -0.130 0.000 1.049 34 K CA 1.692 57.819 56.287 -0.267 0.000 0.933 34 K CB -0.345 32.066 32.500 -0.148 0.000 0.717 34 K HN 0.431 nan 8.250 nan 0.000 0.442 35 D N 0.981 121.301 120.400 -0.134 0.000 2.117 35 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 35 D C 1.824 178.081 176.300 -0.072 0.000 0.987 35 D CA 1.490 55.440 54.000 -0.083 0.000 0.829 35 D CB -0.055 40.694 40.800 -0.085 0.000 0.961 35 D HN 0.158 nan 8.370 nan 0.000 0.460 36 A N 0.635 123.394 122.820 -0.101 0.000 1.902 36 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 36 A C 2.176 179.740 177.584 -0.034 0.000 1.181 36 A CA 1.676 53.670 52.037 -0.072 0.000 0.623 36 A CB -0.652 18.289 19.000 -0.097 0.000 0.818 36 A HN 0.336 nan 8.150 nan 0.000 0.443 37 E N -0.119 120.063 120.200 -0.031 0.000 2.077 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 37 E C 1.409 178.027 176.600 0.030 0.000 0.989 37 E CA 1.277 57.696 56.400 0.032 0.000 0.800 37 E CB -0.239 29.510 29.700 0.082 0.000 0.746 37 E HN 0.581 nan 8.360 nan 0.000 0.452 38 D N 0.434 120.841 120.400 0.012 0.000 2.178 38 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 38 D C 2.031 178.336 176.300 0.008 0.000 0.974 38 D CA 0.816 54.824 54.000 0.013 0.000 0.841 38 D CB -0.088 40.715 40.800 0.004 0.000 0.953 38 D HN 0.185 nan 8.370 nan 0.000 0.478 39 Q N -0.045 119.753 119.800 -0.002 0.000 2.020 39 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 39 Q C 2.049 178.053 176.000 0.006 0.000 0.974 39 Q CA 0.634 56.435 55.803 -0.003 0.000 0.829 39 Q CB -0.081 28.649 28.738 -0.014 0.000 0.894 39 Q HN 0.277 nan 8.270 nan 0.000 0.433 40 L N -0.580 120.651 121.223 0.012 0.000 2.554 40 L HA 0.151 4.490 4.340 -0.000 0.000 0.226 40 L C 1.085 177.975 176.870 0.033 0.000 1.137 40 L CA 1.059 55.913 54.840 0.023 0.000 0.863 40 L CB -1.313 40.764 42.059 0.030 0.000 0.985 40 L HN 0.389 nan 8.230 nan 0.000 0.451 41 G N 0.457 109.278 108.800 0.035 0.000 2.295 41 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.287 41 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.287 41 G C 0.315 175.248 174.900 0.056 0.000 1.055 41 G CA 0.580 45.704 45.100 0.040 0.000 0.922 41 G HN 0.764 nan 8.290 nan 0.000 0.503 42 A N -0.764 122.100 122.820 0.075 0.000 2.599 42 A HA 0.863 5.183 4.320 -0.000 0.000 0.290 42 A C 0.047 177.722 177.584 0.152 0.000 1.101 42 A CA -0.837 51.263 52.037 0.104 0.000 0.674 42 A CB 1.000 20.066 19.000 0.109 0.000 1.277 42 A HN 0.503 nan 8.150 nan 0.000 0.419 43 R N 0.101 120.724 120.500 0.206 0.000 2.491 43 R HA 0.439 4.779 4.340 -0.000 0.000 0.283 43 R C -1.041 175.496 176.300 0.395 0.000 1.072 43 R CA -0.127 56.160 56.100 0.311 0.000 1.048 43 R CB 0.571 31.059 30.300 0.314 0.000 0.983 43 R HN 0.398 nan 8.270 nan 0.000 0.450 44 V N 2.000 122.128 119.914 0.357 0.000 2.409 44 V HA 0.328 4.448 4.120 -0.000 0.000 0.290 44 V C 0.503 176.750 176.094 0.255 0.000 1.017 44 V CA -0.902 61.513 62.300 0.191 0.000 0.841 44 V CB 1.826 33.692 31.823 0.072 0.000 1.003 44 V HN 0.928 nan 8.190 nan 0.000 0.426 45 G N 3.215 111.971 108.800 -0.075 0.000 2.372 45 G HA2 0.518 4.478 3.960 -0.000 0.000 0.283 45 G HA3 0.518 4.478 3.960 -0.000 0.000 0.283 45 G C -1.471 173.516 174.900 0.144 0.000 1.177 45 G CA -0.200 44.944 45.100 0.072 0.000 0.842 45 G HN 0.631 nan 8.290 nan 0.000 0.503 46 Y N 2.536 122.908 120.300 0.121 0.000 2.470 46 Y HA 0.646 5.196 4.550 -0.000 0.000 0.341 46 Y C -1.281 174.673 175.900 0.090 0.000 1.021 46 Y CA -1.493 56.648 58.100 0.067 0.000 1.025 46 Y CB 1.687 40.178 38.460 0.052 0.000 1.266 46 Y HN 0.363 nan 8.280 nan 0.000 0.448 47 I N 5.211 125.394 120.570 -0.644 0.000 2.656 47 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 47 I C -1.157 174.561 176.117 -0.665 0.000 1.144 47 I CA -0.743 60.269 61.300 -0.479 0.000 1.038 47 I CB 2.162 40.054 38.000 -0.180 0.000 1.244 47 I HN 0.739 nan 8.210 nan 0.000 0.420 48 E N 5.571 125.509 120.200 -0.437 0.000 2.279 48 E HA 0.492 4.841 4.350 -0.000 0.000 0.252 48 E C -1.870 174.642 176.600 -0.147 0.000 0.894 48 E CA -0.590 55.642 56.400 -0.280 0.000 0.785 48 E CB 1.925 31.520 29.700 -0.174 0.000 1.237 48 E HN 0.346 nan 8.360 nan 0.000 0.418 49 L N 3.509 124.667 121.223 -0.108 0.000 2.334 49 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 49 L C -0.293 176.541 176.870 -0.060 0.000 1.014 49 L CA -0.455 54.343 54.840 -0.070 0.000 0.815 49 L CB 1.719 43.751 42.059 -0.046 0.000 1.268 49 L HN 0.504 nan 8.230 nan 0.000 0.428 50 D N 2.746 123.112 120.400 -0.057 0.000 2.343 50 D HA -0.008 4.632 4.640 -0.000 0.000 0.255 50 D C 1.072 177.360 176.300 -0.019 0.000 1.187 50 D CA -0.363 53.608 54.000 -0.049 0.000 0.875 50 D CB 1.240 42.009 40.800 -0.051 0.000 1.136 50 D HN 0.494 nan 8.370 nan 0.000 0.469 51 L N 6.063 127.288 121.223 0.003 0.000 2.012 51 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 51 L C 1.892 178.762 176.870 0.000 0.000 1.073 51 L CA 1.820 56.668 54.840 0.014 0.000 0.748 51 L CB -0.945 41.136 42.059 0.035 0.000 0.891 51 L HN 0.612 nan 8.230 nan 0.000 0.431 52 N N -1.278 117.420 118.700 -0.004 0.000 2.051 52 N HA -0.198 4.542 4.740 -0.000 0.000 0.192 52 N C 1.845 177.348 175.510 -0.012 0.000 1.049 52 N CA 1.951 54.995 53.050 -0.010 0.000 0.845 52 N CB -0.031 38.450 38.487 -0.011 0.000 1.031 52 N HN 0.571 nan 8.380 nan 0.000 0.425 53 S N -1.036 114.656 115.700 -0.015 0.000 2.395 53 S HA 0.157 4.627 4.470 -0.000 0.000 0.225 53 S C 1.639 176.230 174.600 -0.016 0.000 1.027 53 S CA 1.196 59.387 58.200 -0.016 0.000 0.965 53 S CB -0.156 63.033 63.200 -0.018 0.000 0.812 53 S HN 0.648 nan 8.310 nan 0.000 0.482 54 G N 1.049 109.839 108.800 -0.017 0.000 2.175 54 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.244 54 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.244 54 G C 0.044 174.931 174.900 -0.021 0.000 0.982 54 G CA 0.152 45.242 45.100 -0.017 0.000 0.641 54 G HN 0.493 nan 8.290 nan 0.000 0.527 55 K N 0.386 120.772 120.400 -0.024 0.000 2.319 55 K HA 0.428 4.748 4.320 -0.000 0.000 0.265 55 K C 0.965 177.546 176.600 -0.031 0.000 1.000 55 K CA -0.355 55.918 56.287 -0.024 0.000 0.943 55 K CB 0.780 33.265 32.500 -0.024 0.000 0.950 55 K HN 0.363 nan 8.250 nan 0.000 0.485 56 I N 3.363 123.917 120.570 -0.026 0.000 2.416 56 I HA -0.015 4.154 4.170 -0.000 0.000 0.288 56 I C 1.479 177.578 176.117 -0.029 0.000 1.051 56 I CA -0.074 61.209 61.300 -0.029 0.000 1.375 56 I CB 0.482 38.473 38.000 -0.013 0.000 1.407 56 I HN 0.355 nan 8.210 nan 0.000 0.516 57 L N 4.664 125.862 121.223 -0.042 0.000 2.408 57 L HA 0.266 4.606 4.340 -0.000 0.000 0.215 57 L C 0.278 177.150 176.870 0.002 0.000 1.081 57 L CA 0.636 55.452 54.840 -0.039 0.000 0.840 57 L CB 0.013 42.023 42.059 -0.082 0.000 1.002 57 L HN 0.595 nan 8.230 nan 0.000 0.468 58 E N -0.171 120.045 120.200 0.027 0.000 2.380 58 E HA 0.410 4.759 4.350 -0.000 0.000 0.281 58 E C -1.362 175.310 176.600 0.120 0.000 0.999 58 E CA -0.161 56.307 56.400 0.113 0.000 0.800 58 E CB 2.425 32.264 29.700 0.232 0.000 1.228 58 E HN 0.010 nan 8.360 nan 0.000 0.436 59 S N 0.715 116.532 115.700 0.195 0.000 2.570 59 S HA 0.842 5.311 4.470 -0.000 0.000 0.270 59 S C -1.354 173.458 174.600 0.352 0.000 1.149 59 S CA -0.811 57.514 58.200 0.209 0.000 0.837 59 S CB 1.695 64.953 63.200 0.096 0.000 1.124 59 S HN 0.369 nan 8.310 nan 0.000 0.465 60 F N 1.702 121.752 119.950 0.167 0.000 2.605 60 F HA 0.554 5.080 4.527 -0.000 0.000 0.320 60 F C 0.181 176.077 175.800 0.159 0.000 1.159 60 F CA -0.465 57.626 58.000 0.152 0.000 0.999 60 F CB 1.722 40.824 39.000 0.169 0.000 1.258 60 F HN 0.906 nan 8.300 nan 0.000 0.464 61 R N 3.616 124.036 120.500 -0.134 0.000 3.301 61 R HA -0.164 4.176 4.340 -0.000 0.000 0.249 61 R C -2.122 174.278 176.300 0.166 0.000 0.964 61 R CA 0.655 56.774 56.100 0.031 0.000 0.653 61 R CB -1.231 29.186 30.300 0.195 0.000 1.043 61 R HN 0.453 nan 8.270 nan 0.000 0.454 62 P HA -0.157 nan 4.420 nan 0.000 0.225 62 P C 0.175 177.536 177.300 0.101 0.000 1.148 62 P CA 1.288 64.455 63.100 0.111 0.000 0.779 62 P CB 0.277 32.016 31.700 0.065 0.000 0.780 63 E N -0.331 119.912 120.200 0.072 0.000 2.651 63 E HA 0.139 4.488 4.350 -0.000 0.000 0.208 63 E C -0.131 176.483 176.600 0.023 0.000 0.997 63 E CA -0.225 56.202 56.400 0.043 0.000 1.020 63 E CB 0.443 30.151 29.700 0.013 0.000 1.052 63 E HN 0.199 nan 8.360 nan 0.000 0.465 64 E N 1.599 121.838 120.200 0.065 0.000 2.249 64 E HA 0.175 4.525 4.350 -0.000 0.000 0.280 64 E C -0.536 175.969 176.600 -0.159 0.000 1.016 64 E CA -0.396 55.963 56.400 -0.067 0.000 0.830 64 E CB 0.684 30.371 29.700 -0.023 0.000 1.081 64 E HN -0.047 nan 8.360 nan 0.000 0.395 65 R N 3.274 123.585 120.500 -0.315 0.000 2.390 65 R HA 0.395 4.735 4.340 -0.000 0.000 0.291 65 R C -0.718 175.227 176.300 -0.592 0.000 1.070 65 R CA -0.077 55.851 56.100 -0.286 0.000 1.014 65 R CB 0.581 30.766 30.300 -0.191 0.000 1.007 65 R HN 0.428 nan 8.270 nan 0.000 0.466 66 F N 2.163 122.001 119.950 -0.187 0.000 2.599 66 F HA 0.368 4.895 4.527 -0.000 0.000 0.311 66 F C -2.107 173.511 175.800 -0.303 0.000 1.076 66 F CA -2.852 55.011 58.000 -0.229 0.000 0.937 66 F CB 1.925 40.742 39.000 -0.305 0.000 1.282 66 F HN 0.309 nan 8.300 nan 0.000 0.460 67 P HA 0.212 nan 4.420 nan 0.000 0.271 67 P C 0.459 177.727 177.300 -0.054 0.000 1.220 67 P CA 0.071 63.159 63.100 -0.020 0.000 0.768 67 P CB 0.614 32.340 31.700 0.044 0.000 0.848 68 M N 2.004 121.582 119.600 -0.037 0.000 2.254 68 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 68 M C 0.928 177.381 176.300 0.255 0.000 1.066 68 M CA 1.343 56.699 55.300 0.094 0.000 1.123 68 M CB -0.450 32.228 32.600 0.131 0.000 1.388 68 M HN 0.461 nan 8.290 nan 0.000 0.425 69 M N -1.520 118.189 119.600 0.182 0.000 7.319 69 M HA -0.348 4.131 4.480 -0.000 0.000 0.133 69 M C 1.069 177.556 176.300 0.312 0.000 0.480 69 M CA 1.069 56.490 55.300 0.202 0.000 1.311 69 M CB -1.253 31.454 32.600 0.179 0.000 0.421 69 M HN 0.015 nan 8.290 nan 0.000 0.169 70 S N -0.172 115.665 115.700 0.229 0.000 2.537 70 S HA -0.093 4.376 4.470 -0.000 0.000 0.240 70 S C 1.545 176.203 174.600 0.097 0.000 0.981 70 S CA 1.520 59.825 58.200 0.175 0.000 0.948 70 S CB -0.740 62.503 63.200 0.071 0.000 0.759 70 S HN 0.790 nan 8.310 nan 0.000 0.531 71 T N 0.218 114.876 114.554 0.172 0.000 2.977 71 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 71 T C 1.511 176.293 174.700 0.137 0.000 1.105 71 T CA 0.914 63.095 62.100 0.136 0.000 1.116 71 T CB -0.794 68.203 68.868 0.214 0.000 0.878 71 T HN 0.590 nan 8.240 nan 0.000 0.509 72 F N 1.801 121.794 119.950 0.072 0.000 2.365 72 F HA 0.299 4.825 4.527 -0.000 0.000 0.300 72 F C 1.893 177.703 175.800 0.017 0.000 1.090 72 F CA 0.157 58.183 58.000 0.043 0.000 1.408 72 F CB -0.433 38.578 39.000 0.018 0.000 1.060 72 F HN 0.017 nan 8.300 nan 0.000 0.534 73 K N 0.797 120.652 120.400 -0.907 0.000 2.281 73 K HA -0.092 4.227 4.320 -0.000 0.000 0.203 73 K C 1.997 178.375 176.600 -0.371 0.000 1.046 73 K CA 1.274 57.041 56.287 -0.866 0.000 0.938 73 K CB -0.309 31.818 32.500 -0.621 0.000 0.737 73 K HN 0.307 nan 8.250 nan 0.000 0.458 74 V N 1.569 121.375 119.914 -0.179 0.000 2.323 74 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 74 V C 2.073 178.168 176.094 0.003 0.000 1.041 74 V CA 1.469 63.744 62.300 -0.041 0.000 1.025 74 V CB -0.365 31.473 31.823 0.025 0.000 0.656 74 V HN 0.280 nan 8.190 nan 0.000 0.451 75 L N -0.554 120.689 121.223 0.034 0.000 2.131 75 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 75 L C 2.487 179.377 176.870 0.033 0.000 1.092 75 L CA 1.117 56.021 54.840 0.106 0.000 0.759 75 L CB -0.749 41.417 42.059 0.179 0.000 0.903 75 L HN 0.357 nan 8.230 nan 0.000 0.435 76 L N 0.142 121.344 121.223 -0.036 0.000 1.994 76 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 76 L C 2.435 179.222 176.870 -0.139 0.000 1.071 76 L CA 1.877 56.665 54.840 -0.088 0.000 0.745 76 L CB -0.736 41.224 42.059 -0.165 0.000 0.892 76 L HN 0.209 nan 8.230 nan 0.000 0.431 77 c N 0.506 119.030 118.600 -0.127 0.000 2.449 77 c HA 0.072 4.642 4.570 -0.000 0.000 0.283 77 c C 2.655 176.756 174.090 0.019 0.000 1.453 77 c CA 0.379 56.671 56.329 -0.062 0.000 1.779 77 c CB -2.011 40.453 42.510 -0.077 0.000 1.779 77 c HN 0.788 nan 8.230 nan 0.000 0.546 78 G N 0.375 109.165 108.800 -0.016 0.000 2.396 78 G HA2 0.066 4.025 3.960 -0.000 0.000 0.214 78 G HA3 0.066 4.025 3.960 -0.000 0.000 0.214 78 G C 1.838 176.601 174.900 -0.228 0.000 1.166 78 G CA 0.848 45.957 45.100 0.015 0.000 0.793 78 G HN 0.560 nan 8.290 nan 0.000 0.533 79 A N 0.174 122.634 122.820 -0.600 0.000 1.929 79 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 79 A C 2.553 179.847 177.584 -0.483 0.000 1.176 79 A CA 1.516 52.840 52.037 -1.187 0.000 0.628 79 A CB -0.501 17.831 19.000 -1.114 0.000 0.816 79 A HN 0.210 nan 8.150 nan 0.000 0.444 80 V N 0.149 119.911 119.914 -0.253 0.000 2.343 80 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 80 V C 2.549 178.619 176.094 -0.039 0.000 1.051 80 V CA 1.978 64.212 62.300 -0.109 0.000 1.036 80 V CB -0.683 31.105 31.823 -0.059 0.000 0.654 80 V HN 0.579 nan 8.190 nan 0.000 0.451 81 L N -0.189 121.034 121.223 0.000 0.000 2.141 81 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 81 L C 2.692 179.577 176.870 0.024 0.000 1.094 81 L CA 1.684 56.551 54.840 0.045 0.000 0.763 81 L CB -0.602 41.502 42.059 0.076 0.000 0.908 81 L HN 0.399 nan 8.230 nan 0.000 0.437 82 S N -0.036 115.664 115.700 -0.000 0.000 2.382 82 S HA -0.166 4.303 4.470 -0.000 0.000 0.228 82 S C 2.148 176.774 174.600 0.044 0.000 1.027 82 S CA 1.113 59.350 58.200 0.062 0.000 0.991 82 S CB -0.063 63.221 63.200 0.140 0.000 0.823 82 S HN 0.355 nan 8.310 nan 0.000 0.469 83 R N 0.210 120.710 120.500 0.000 0.000 2.090 83 R HA 0.044 4.384 4.340 -0.000 0.000 0.228 83 R C 2.261 178.573 176.300 0.021 0.000 1.110 83 R CA 1.255 57.362 56.100 0.012 0.000 0.973 83 R CB -0.758 29.537 30.300 -0.009 0.000 0.869 83 R HN 0.364 nan 8.270 nan 0.000 0.440 84 V N 1.978 121.905 119.914 0.021 0.000 2.407 84 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 84 V C 1.622 177.730 176.094 0.024 0.000 1.055 84 V CA 1.892 64.207 62.300 0.026 0.000 1.049 84 V CB -0.444 31.399 31.823 0.033 0.000 0.662 84 V HN 0.194 nan 8.190 nan 0.000 0.455 85 D N 0.871 121.287 120.400 0.028 0.000 2.084 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 85 D C 2.123 178.440 176.300 0.028 0.000 0.990 85 D CA 1.783 55.799 54.000 0.027 0.000 0.826 85 D CB -0.400 40.422 40.800 0.037 0.000 0.971 85 D HN 0.447 nan 8.370 nan 0.000 0.453 86 A N -0.222 122.619 122.820 0.035 0.000 2.216 86 A HA 0.283 4.603 4.320 -0.000 0.000 0.214 86 A C 1.741 179.342 177.584 0.028 0.000 1.160 86 A CA 1.339 53.396 52.037 0.034 0.000 0.725 86 A CB -0.514 18.512 19.000 0.043 0.000 0.784 86 A HN 0.316 nan 8.150 nan 0.000 0.472 87 G N -1.085 107.730 108.800 0.025 0.000 2.176 87 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.252 87 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.252 87 G C 0.515 175.429 174.900 0.023 0.000 1.024 87 G CA 0.619 45.732 45.100 0.022 0.000 0.755 87 G HN 0.637 nan 8.290 nan 0.000 0.507 88 Q N -1.007 118.808 119.800 0.025 0.000 2.408 88 Q HA 0.293 4.633 4.340 -0.000 0.000 0.205 88 Q C 0.892 176.905 176.000 0.022 0.000 0.919 88 Q CA 1.025 56.843 55.803 0.024 0.000 0.932 88 Q CB 0.655 29.409 28.738 0.027 0.000 1.058 88 Q HN 0.583 nan 8.270 nan 0.000 0.517 89 E N 0.254 120.467 120.200 0.021 0.000 2.393 89 E HA 0.291 4.640 4.350 -0.000 0.000 0.273 89 E C -1.664 174.950 176.600 0.024 0.000 0.918 89 E CA -0.575 55.837 56.400 0.021 0.000 0.773 89 E CB 1.500 31.210 29.700 0.017 0.000 1.275 89 E HN -0.179 nan 8.360 nan 0.000 0.451 90 Q N 1.743 121.559 119.800 0.026 0.000 2.375 90 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 90 Q C 0.281 176.301 176.000 0.035 0.000 1.074 90 Q CA -0.398 55.422 55.803 0.027 0.000 0.808 90 Q CB 1.921 30.674 28.738 0.024 0.000 1.327 90 Q HN 0.647 nan 8.270 nan 0.000 0.441 91 L N 0.381 121.629 121.223 0.042 0.000 2.083 91 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 91 L C 1.471 178.371 176.870 0.048 0.000 1.083 91 L CA 1.621 56.498 54.840 0.062 0.000 0.752 91 L CB -0.023 42.074 42.059 0.064 0.000 0.899 91 L HN 0.910 nan 8.230 nan 0.000 0.433 92 G N -1.248 107.571 108.800 0.032 0.000 3.189 92 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.225 92 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.225 92 G C 0.655 175.563 174.900 0.013 0.000 1.159 92 G CA -0.437 44.676 45.100 0.022 0.000 0.763 92 G HN -0.016 nan 8.290 nan 0.000 0.549 93 R N 1.375 121.883 120.500 0.015 0.000 2.404 93 R HA 0.115 4.455 4.340 -0.000 0.000 0.315 93 R C 0.077 176.372 176.300 -0.007 0.000 1.032 93 R CA -0.319 55.788 56.100 0.011 0.000 0.992 93 R CB 0.267 30.578 30.300 0.018 0.000 0.959 93 R HN 0.240 nan 8.270 nan 0.000 0.428 94 R N 4.739 125.226 120.500 -0.022 0.000 2.390 94 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 94 R C -0.416 175.822 176.300 -0.105 0.000 1.070 94 R CA -0.219 55.829 56.100 -0.087 0.000 1.014 94 R CB 0.577 30.802 30.300 -0.126 0.000 1.007 94 R HN 0.540 nan 8.270 nan 0.000 0.466 95 I N 4.450 124.944 120.570 -0.126 0.000 2.389 95 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 95 I C -0.377 175.692 176.117 -0.080 0.000 0.999 95 I CA -0.820 60.459 61.300 -0.033 0.000 1.129 95 I CB 1.625 39.659 38.000 0.057 0.000 1.288 95 I HN 0.531 nan 8.210 nan 0.000 0.444 96 H N 6.796 125.925 119.070 0.098 0.000 2.597 96 H HA 0.315 4.871 4.556 -0.000 0.000 0.303 96 H C -0.919 174.444 175.328 0.058 0.000 1.057 96 H CA -0.235 55.816 56.048 0.005 0.000 1.261 96 H CB 0.904 30.649 29.762 -0.029 0.000 1.397 96 H HN 0.471 nan 8.280 nan 0.000 0.461 97 Y N 0.617 120.976 120.300 0.098 0.000 2.654 97 Y HA 0.675 5.225 4.550 -0.000 0.000 0.327 97 Y C 0.174 176.109 175.900 0.058 0.000 1.122 97 Y CA -1.260 56.875 58.100 0.059 0.000 1.227 97 Y CB 0.811 39.289 38.460 0.030 0.000 1.370 97 Y HN 0.441 nan 8.280 nan 0.000 0.528 98 S N -1.180 114.613 115.700 0.155 0.000 2.794 98 S HA 0.279 4.749 4.470 -0.000 0.000 0.299 98 S C 0.247 174.916 174.600 0.116 0.000 1.179 98 S CA -0.890 57.344 58.200 0.058 0.000 0.838 98 S CB 1.598 64.814 63.200 0.025 0.000 1.206 98 S HN 0.618 nan 8.310 nan 0.000 0.523 99 Q N 1.122 120.959 119.800 0.062 0.000 2.133 99 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 99 Q C 1.798 177.831 176.000 0.055 0.000 0.991 99 Q CA 2.294 58.132 55.803 0.059 0.000 0.867 99 Q CB -0.717 28.039 28.738 0.030 0.000 0.911 99 Q HN 0.783 nan 8.270 nan 0.000 0.417 100 N N 0.099 118.824 118.700 0.042 0.000 2.272 100 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 100 N C 0.607 176.129 175.510 0.020 0.000 1.014 100 N CA 1.366 54.429 53.050 0.021 0.000 0.870 100 N CB 0.012 38.504 38.487 0.008 0.000 0.975 100 N HN 0.241 nan 8.380 nan 0.000 0.433 101 D N -0.358 120.076 120.400 0.056 0.000 2.323 101 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 101 D C 0.165 176.479 176.300 0.023 0.000 0.973 101 D CA 0.132 54.155 54.000 0.037 0.000 0.874 101 D CB 0.232 41.081 40.800 0.083 0.000 0.930 101 D HN 0.330 nan 8.370 nan 0.000 0.521 102 L N 1.787 123.041 121.223 0.050 0.000 2.453 102 L HA 0.101 4.440 4.340 -0.000 0.000 0.272 102 L C 0.517 177.401 176.870 0.023 0.000 1.182 102 L CA -0.190 54.670 54.840 0.034 0.000 0.858 102 L CB 0.806 42.897 42.059 0.053 0.000 1.120 102 L HN -0.155 nan 8.230 nan 0.000 0.474 103 V N 0.021 119.949 119.914 0.023 0.000 3.141 103 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 103 V C -0.281 175.846 176.094 0.054 0.000 1.157 103 V CA -1.136 61.189 62.300 0.041 0.000 1.041 103 V CB 1.818 33.676 31.823 0.058 0.000 1.071 103 V HN 0.857 nan 8.190 nan 0.000 0.441 104 E N 1.514 121.759 120.200 0.075 0.000 2.502 104 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 104 E C -0.458 176.246 176.600 0.173 0.000 0.974 104 E CA 0.081 56.544 56.400 0.104 0.000 0.936 104 E CB 0.023 29.785 29.700 0.103 0.000 0.926 104 E HN 1.426 nan 8.360 nan 0.000 0.459 105 Y N 1.954 122.268 120.300 0.024 0.000 2.953 105 Y HA -0.233 4.317 4.550 -0.001 0.000 0.113 105 Y C -1.308 174.601 175.900 0.016 0.000 1.985 105 Y CA 0.909 59.022 58.100 0.021 0.000 0.995 105 Y CB -1.380 37.093 38.460 0.022 0.000 1.624 105 Y HN 0.539 nan 8.280 nan 0.000 0.335 106 S N 5.410 120.901 115.700 -0.348 0.000 2.399 106 S HA 0.220 4.690 4.470 -0.000 0.000 0.198 106 S C -1.231 173.204 174.600 -0.275 0.000 1.294 106 S CA -0.100 57.925 58.200 -0.291 0.000 1.237 106 S CB 1.014 64.144 63.200 -0.116 0.000 1.286 106 S HN 0.538 nan 8.310 nan 0.000 0.404 107 P HA -0.089 nan 4.420 nan 0.000 0.215 107 P C 1.303 178.539 177.300 -0.106 0.000 1.153 107 P CA 1.047 64.004 63.100 -0.238 0.000 0.853 107 P CB 0.127 31.659 31.700 -0.279 0.000 0.788 108 V N 0.583 120.437 119.914 -0.100 0.000 2.379 108 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 108 V C 2.901 179.065 176.094 0.117 0.000 1.035 108 V CA 2.453 64.769 62.300 0.026 0.000 1.035 108 V CB -2.028 29.790 31.823 -0.008 0.000 0.673 108 V HN 0.239 nan 8.190 nan 0.000 0.457 109 T N -1.653 112.915 114.554 0.023 0.000 2.833 109 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 109 T C 1.769 176.611 174.700 0.237 0.000 1.054 109 T CA 1.496 63.656 62.100 0.099 0.000 1.135 109 T CB -0.271 68.495 68.868 -0.170 0.000 0.869 109 T HN 0.450 nan 8.240 nan 0.000 0.466 110 E N 1.534 121.795 120.200 0.102 0.000 2.106 110 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 110 E C 2.244 178.884 176.600 0.067 0.000 0.984 110 E CA 0.910 57.362 56.400 0.087 0.000 0.806 110 E CB -0.251 29.458 29.700 0.016 0.000 0.750 110 E HN 0.422 nan 8.360 nan 0.000 0.458 111 K N 0.241 120.667 120.400 0.045 0.000 2.148 111 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 111 K C 0.759 177.278 176.600 -0.134 0.000 1.050 111 K CA 1.072 57.330 56.287 -0.048 0.000 0.942 111 K CB -0.185 32.270 32.500 -0.076 0.000 0.724 111 K HN 0.223 nan 8.250 nan 0.000 0.446 112 H N -0.119 118.989 119.070 0.063 0.000 2.505 112 H HA 0.077 4.632 4.556 -0.000 0.000 0.289 112 H C 1.026 176.349 175.328 -0.009 0.000 1.052 112 H CA -0.210 55.868 56.048 0.051 0.000 1.156 112 H CB 0.555 30.371 29.762 0.091 0.000 1.507 112 H HN 0.021 nan 8.280 nan 0.000 0.548 113 L N 0.362 121.621 121.223 0.061 0.000 2.051 113 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 113 L C 2.331 179.088 176.870 -0.189 0.000 1.076 113 L CA 2.219 56.995 54.840 -0.106 0.000 0.758 113 L CB -0.727 41.330 42.059 -0.004 0.000 0.890 113 L HN 0.330 nan 8.230 nan 0.000 0.433 114 T N -2.626 111.877 114.554 -0.085 0.000 2.978 114 T HA -0.125 4.225 4.350 -0.000 0.000 0.262 114 T C 1.724 176.411 174.700 -0.022 0.000 1.063 114 T CA 1.146 63.209 62.100 -0.061 0.000 1.140 114 T CB -0.274 68.569 68.868 -0.041 0.000 0.886 114 T HN 0.518 nan 8.240 nan 0.000 0.470 115 D N 0.046 120.449 120.400 0.005 0.000 2.240 115 D HA 0.197 4.836 4.640 -0.000 0.000 0.206 115 D C 1.121 177.451 176.300 0.050 0.000 0.963 115 D CA 1.256 55.296 54.000 0.067 0.000 0.863 115 D CB 0.236 41.107 40.800 0.119 0.000 0.973 115 D HN 0.639 nan 8.370 nan 0.000 0.501 116 G N 0.174 108.953 108.800 -0.035 0.000 2.756 116 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.678 116 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.678 116 G C -0.631 174.265 174.900 -0.006 0.000 1.349 116 G CA -0.075 44.934 45.100 -0.152 0.000 0.847 116 G HN 0.227 nan 8.290 nan 0.000 0.548 117 M N 0.290 119.903 119.600 0.022 0.000 2.531 117 M HA 0.553 5.033 4.480 -0.000 0.000 0.286 117 M C 0.623 176.884 176.300 -0.065 0.000 1.232 117 M CA -0.383 54.888 55.300 -0.048 0.000 0.877 117 M CB 2.715 35.285 32.600 -0.049 0.000 1.726 117 M HN 1.146 nan 8.290 nan 0.000 0.463 118 T N -1.506 113.002 114.554 -0.076 0.000 2.847 118 T HA 0.368 4.718 4.350 -0.000 0.000 0.279 118 T C 1.005 175.678 174.700 -0.045 0.000 0.984 118 T CA -0.898 61.174 62.100 -0.048 0.000 0.988 118 T CB 0.919 69.773 68.868 -0.023 0.000 1.040 118 T HN 0.393 nan 8.240 nan 0.000 0.528 119 V N 1.109 121.010 119.914 -0.021 0.000 2.332 119 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 119 V C 3.008 179.089 176.094 -0.022 0.000 1.055 119 V CA 2.251 64.537 62.300 -0.024 0.000 1.038 119 V CB -1.033 30.794 31.823 0.007 0.000 0.651 119 V HN 0.936 nan 8.190 nan 0.000 0.450 120 R N 0.219 120.750 120.500 0.052 0.000 2.083 120 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 120 R C 2.287 178.606 176.300 0.032 0.000 1.137 120 R CA 2.136 58.336 56.100 0.166 0.000 0.951 120 R CB -0.244 30.177 30.300 0.202 0.000 0.851 120 R HN 0.640 nan 8.270 nan 0.000 0.434 121 E N 0.345 120.526 120.200 -0.032 0.000 2.153 121 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 121 E C 2.085 178.566 176.600 -0.198 0.000 0.988 121 E CA 1.112 57.448 56.400 -0.107 0.000 0.811 121 E CB -0.048 29.566 29.700 -0.142 0.000 0.746 121 E HN 0.393 nan 8.360 nan 0.000 0.466 122 L N 0.137 121.238 121.223 -0.202 0.000 2.056 122 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 122 L C 2.534 179.189 176.870 -0.359 0.000 1.078 122 L CA 0.680 55.376 54.840 -0.240 0.000 0.749 122 L CB -0.324 41.622 42.059 -0.188 0.000 0.901 122 L HN 0.288 nan 8.230 nan 0.000 0.433 123 c N -1.216 117.075 118.600 -0.515 0.000 2.440 123 c HA -0.149 4.420 4.570 -0.000 0.000 0.278 123 c C 3.364 176.784 174.090 -1.116 0.000 1.295 123 c CA 1.297 57.090 56.329 -0.894 0.000 1.738 123 c CB -0.495 41.160 42.510 -1.424 0.000 1.987 123 c HN 0.584 nan 8.230 nan 0.000 0.492 124 S N 0.684 115.787 115.700 -0.995 0.000 2.356 124 S HA -0.123 4.346 4.470 -0.000 0.000 0.223 124 S C 2.061 176.438 174.600 -0.371 0.000 1.032 124 S CA 1.748 59.530 58.200 -0.696 0.000 1.005 124 S CB -0.328 62.742 63.200 -0.217 0.000 0.867 124 S HN 0.605 nan 8.310 nan 0.000 0.449 125 A N 1.479 124.124 122.820 -0.291 0.000 1.902 125 A HA 0.196 4.515 4.320 -0.000 0.000 0.217 125 A C 2.502 179.972 177.584 -0.190 0.000 1.181 125 A CA 1.950 53.872 52.037 -0.192 0.000 0.623 125 A CB -1.474 17.422 19.000 -0.174 0.000 0.818 125 A HN 0.801 nan 8.150 nan 0.000 0.443 126 A N -0.216 122.448 122.820 -0.259 0.000 1.877 126 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 126 A C 2.162 179.616 177.584 -0.216 0.000 1.186 126 A CA 1.686 53.582 52.037 -0.235 0.000 0.620 126 A CB -0.540 18.278 19.000 -0.304 0.000 0.822 126 A HN 0.502 nan 8.150 nan 0.000 0.443 127 I N -0.484 119.925 120.570 -0.269 0.000 2.296 127 I HA -0.146 4.023 4.170 -0.000 0.000 0.242 127 I C 2.806 178.869 176.117 -0.090 0.000 1.087 127 I CA 1.687 62.881 61.300 -0.177 0.000 1.393 127 I CB -0.458 37.443 38.000 -0.166 0.000 1.093 127 I HN 0.517 nan 8.210 nan 0.000 0.421 128 T N -1.574 112.926 114.554 -0.090 0.000 2.995 128 T HA -0.012 4.338 4.350 -0.000 0.000 0.269 128 T C 1.476 176.173 174.700 -0.005 0.000 1.091 128 T CA 0.815 62.900 62.100 -0.025 0.000 1.128 128 T CB 0.159 69.026 68.868 -0.002 0.000 0.891 128 T HN 0.093 nan 8.240 nan 0.000 0.492 129 M N -0.037 119.558 119.600 -0.008 0.000 2.289 129 M HA 0.410 4.890 4.480 -0.000 0.000 0.335 129 M C 0.889 177.286 176.300 0.162 0.000 0.961 129 M CA 0.036 55.374 55.300 0.064 0.000 1.018 129 M CB 0.126 32.742 32.600 0.028 0.000 1.678 129 M HN 0.286 nan 8.290 nan 0.000 0.589 130 S N 1.893 117.640 115.700 0.079 0.000 3.476 130 S HA -0.135 4.335 4.470 -0.000 0.000 0.309 130 S C 0.265 175.005 174.600 0.233 0.000 1.222 130 S CA 0.717 58.990 58.200 0.122 0.000 0.922 130 S CB -1.344 61.930 63.200 0.124 0.000 1.023 130 S HN 0.664 nan 8.310 nan 0.000 0.591 131 D N 0.989 121.438 120.400 0.080 0.000 2.502 131 D HA 0.020 4.660 4.640 -0.000 0.000 0.249 131 D C 1.190 177.497 176.300 0.012 0.000 1.188 131 D CA 0.542 54.514 54.000 -0.046 0.000 0.890 131 D CB 0.025 40.740 40.800 -0.142 0.000 1.140 131 D HN 0.578 nan 8.370 nan 0.000 0.505 132 N N 1.822 120.573 118.700 0.085 0.000 2.142 132 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 132 N C 1.451 176.991 175.510 0.050 0.000 1.023 132 N CA 1.046 54.165 53.050 0.115 0.000 0.852 132 N CB 0.228 38.819 38.487 0.173 0.000 0.998 132 N HN 0.386 nan 8.380 nan 0.000 0.424 133 T N 0.722 115.261 114.554 -0.026 0.000 2.821 133 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 133 T C 2.043 176.665 174.700 -0.130 0.000 1.046 133 T CA 1.041 63.094 62.100 -0.077 0.000 1.139 133 T CB -0.254 68.526 68.868 -0.148 0.000 0.871 133 T HN 0.300 nan 8.240 nan 0.000 0.454 134 A N 1.563 124.288 122.820 -0.159 0.000 1.908 134 A HA 0.050 4.369 4.320 -0.000 0.000 0.218 134 A C 2.637 180.149 177.584 -0.119 0.000 1.181 134 A CA 1.981 53.907 52.037 -0.185 0.000 0.627 134 A CB -1.130 17.756 19.000 -0.191 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.445 135 A N 0.093 122.877 122.820 -0.061 0.000 1.877 135 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 135 A C 1.952 179.597 177.584 0.101 0.000 1.186 135 A CA 1.833 53.863 52.037 -0.010 0.000 0.620 135 A CB -0.648 18.385 19.000 0.055 0.000 0.822 135 A HN 0.541 nan 8.150 nan 0.000 0.443 136 N N 0.247 119.048 118.700 0.168 0.000 2.069 136 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 136 N C 1.667 177.347 175.510 0.284 0.000 1.031 136 N CA 1.436 54.691 53.050 0.342 0.000 0.852 136 N CB -0.569 38.115 38.487 0.328 0.000 1.018 136 N HN 0.510 nan 8.380 nan 0.000 0.423 137 L N 0.574 121.851 121.223 0.090 0.000 2.042 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 137 L C 2.245 179.147 176.870 0.054 0.000 1.076 137 L CA 0.876 55.741 54.840 0.041 0.000 0.749 137 L CB -0.463 41.538 42.059 -0.098 0.000 0.893 137 L HN 0.141 nan 8.230 nan 0.000 0.432 138 L N -0.734 120.491 121.223 0.004 0.000 2.046 138 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 138 L C 2.538 179.412 176.870 0.007 0.000 1.077 138 L CA 1.139 55.965 54.840 -0.024 0.000 0.747 138 L CB -0.433 41.572 42.059 -0.089 0.000 0.896 138 L HN 0.262 nan 8.230 nan 0.000 0.432 139 L N -0.700 120.542 121.223 0.032 0.000 2.079 139 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 139 L C 2.601 179.502 176.870 0.052 0.000 1.081 139 L CA 1.520 56.324 54.840 -0.060 0.000 0.752 139 L CB -0.634 41.235 42.059 -0.317 0.000 0.896 139 L HN 0.298 nan 8.230 nan 0.000 0.433 140 T N -1.467 113.239 114.554 0.254 0.000 2.821 140 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 140 T C 1.857 176.641 174.700 0.140 0.000 1.046 140 T CA 1.822 64.096 62.100 0.290 0.000 1.139 140 T CB -0.328 68.691 68.868 0.251 0.000 0.871 140 T HN 0.575 nan 8.240 nan 0.000 0.454 141 T N 1.225 115.829 114.554 0.082 0.000 2.962 141 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 141 T C 1.800 176.518 174.700 0.029 0.000 1.088 141 T CA 0.985 63.112 62.100 0.046 0.000 1.127 141 T CB -0.720 68.159 68.868 0.019 0.000 0.883 141 T HN 0.691 nan 8.240 nan 0.000 0.493 142 I N -3.145 117.434 120.570 0.016 0.000 4.018 142 I HA 0.659 4.829 4.170 -0.000 0.000 0.337 142 I C 1.393 177.520 176.117 0.016 0.000 1.327 142 I CA -0.007 61.290 61.300 -0.006 0.000 1.100 142 I CB 0.056 38.022 38.000 -0.057 0.000 1.025 142 I HN 0.308 nan 8.210 nan 0.000 0.396 143 G N 0.871 109.701 108.800 0.050 0.000 2.148 143 G HA2 0.124 4.084 3.960 -0.000 0.000 0.203 143 G HA3 0.124 4.084 3.960 -0.000 0.000 0.203 143 G C 0.656 175.596 174.900 0.066 0.000 0.993 143 G CA -0.249 44.893 45.100 0.070 0.000 0.661 143 G HN 1.535 nan 8.290 nan 0.000 0.518 144 G N -1.120 107.676 108.800 -0.007 0.000 2.756 144 G HA2 0.185 4.145 3.960 -0.000 0.000 0.678 144 G HA3 0.185 4.145 3.960 -0.000 0.000 0.678 144 G C -0.909 173.794 174.900 -0.328 0.000 1.349 144 G CA 0.158 45.119 45.100 -0.231 0.000 0.847 144 G HN 0.539 nan 8.290 nan 0.000 0.548 145 P HA -0.172 nan 4.420 nan 0.000 0.215 145 P C 2.054 179.262 177.300 -0.154 0.000 1.163 145 P CA 2.596 65.472 63.100 -0.374 0.000 0.894 145 P CB -0.130 31.308 31.700 -0.437 0.000 0.791 146 K N -0.349 119.999 120.400 -0.087 0.000 2.127 146 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 146 K C 1.754 178.366 176.600 0.021 0.000 1.047 146 K CA 1.588 57.869 56.287 -0.011 0.000 0.927 146 K CB -0.849 31.659 32.500 0.014 0.000 0.716 146 K HN 0.093 nan 8.250 nan 0.000 0.450 147 E N 0.927 121.133 120.200 0.009 0.000 2.152 147 E HA -0.119 4.230 4.350 -0.000 0.000 0.192 147 E C 2.050 178.700 176.600 0.084 0.000 0.983 147 E CA 0.687 57.115 56.400 0.047 0.000 0.818 147 E CB -0.227 29.490 29.700 0.028 0.000 0.758 147 E HN 0.294 nan 8.360 nan 0.000 0.467 148 L N 1.259 122.505 121.223 0.038 0.000 2.046 148 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 148 L C 2.118 179.093 176.870 0.176 0.000 1.077 148 L CA 1.873 56.768 54.840 0.091 0.000 0.747 148 L CB -0.956 41.124 42.059 0.035 0.000 0.896 148 L HN -0.003 nan 8.230 nan 0.000 0.432 149 T N 0.025 114.649 114.554 0.116 0.000 2.746 149 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 149 T C 1.922 176.780 174.700 0.263 0.000 1.039 149 T CA 1.400 63.593 62.100 0.155 0.000 1.142 149 T CB -0.580 68.370 68.868 0.136 0.000 0.866 149 T HN 0.532 nan 8.240 nan 0.000 0.444 150 A N 1.128 124.079 122.820 0.219 0.000 1.902 150 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 150 A C 2.011 179.727 177.584 0.221 0.000 1.181 150 A CA 1.454 53.615 52.037 0.207 0.000 0.623 150 A CB -1.007 18.070 19.000 0.128 0.000 0.818 150 A HN 0.491 nan 8.150 nan 0.000 0.443 151 F N 0.721 120.716 119.950 0.075 0.000 2.095 151 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 151 F C 1.879 177.705 175.800 0.043 0.000 1.104 151 F CA 1.829 59.860 58.000 0.053 0.000 1.232 151 F CB -0.318 38.704 39.000 0.038 0.000 0.987 151 F HN 0.153 nan 8.300 nan 0.000 0.475 152 L N -0.733 120.523 121.223 0.055 0.000 2.017 152 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 152 L C 2.482 179.232 176.870 -0.201 0.000 1.073 152 L CA 1.736 56.503 54.840 -0.122 0.000 0.745 152 L CB -1.138 40.900 42.059 -0.034 0.000 0.894 152 L HN 0.158 nan 8.230 nan 0.000 0.432 153 H N -0.098 118.930 119.070 -0.069 0.000 2.319 153 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 153 H C 2.165 177.446 175.328 -0.078 0.000 1.092 153 H CA 1.797 57.831 56.048 -0.023 0.000 1.302 153 H CB 0.008 29.844 29.762 0.124 0.000 1.373 153 H HN 0.261 nan 8.280 nan 0.000 0.497 154 N N 0.608 119.333 118.700 0.042 0.000 2.364 154 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 154 N C 1.522 176.945 175.510 -0.146 0.000 1.022 154 N CA 1.352 54.383 53.050 -0.032 0.000 0.883 154 N CB -0.074 38.390 38.487 -0.037 0.000 0.965 154 N HN 0.605 nan 8.380 nan 0.000 0.438 155 M N -3.174 116.259 119.600 -0.278 0.000 2.431 155 M HA 0.357 4.837 4.480 -0.000 0.000 0.237 155 M C 0.832 176.989 176.300 -0.238 0.000 1.130 155 M CA 0.447 55.574 55.300 -0.289 0.000 1.002 155 M CB 0.727 33.065 32.600 -0.437 0.000 1.524 155 M HN -0.020 nan 8.290 nan 0.000 0.482 156 G N 0.701 109.331 108.800 -0.284 0.000 2.179 156 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 156 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 156 G C -0.476 174.065 174.900 -0.597 0.000 0.990 156 G CA 0.138 45.010 45.100 -0.380 0.000 0.646 156 G HN 0.583 nan 8.290 nan 0.000 0.517 157 D N 0.718 120.800 120.400 -0.530 0.000 2.456 157 D HA 0.392 5.032 4.640 -0.000 0.000 0.219 157 D C 0.758 176.712 176.300 -0.576 0.000 1.126 157 D CA -0.502 53.236 54.000 -0.436 0.000 0.890 157 D CB -0.001 40.648 40.800 -0.251 0.000 1.025 157 D HN 0.395 nan 8.370 nan 0.000 0.511 158 H N 2.485 121.423 119.070 -0.221 0.000 2.519 158 H HA 0.143 4.699 4.556 -0.000 0.000 0.289 158 H C 1.165 176.364 175.328 -0.215 0.000 1.040 158 H CA 0.007 55.870 56.048 -0.308 0.000 1.165 158 H CB 0.757 30.511 29.762 -0.014 0.000 1.462 158 H HN 0.237 nan 8.280 nan 0.000 0.555 159 V N -0.098 119.741 119.914 -0.125 0.000 2.840 159 V HA -0.018 4.101 4.120 -0.000 0.000 0.234 159 V C 0.962 177.009 176.094 -0.079 0.000 1.159 159 V CA 0.571 62.834 62.300 -0.061 0.000 1.194 159 V CB 0.073 31.876 31.823 -0.033 0.000 0.971 159 V HN 0.202 nan 8.190 nan 0.000 0.494 160 T N 4.623 119.120 114.554 -0.094 0.000 2.871 160 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 160 T C -0.037 174.624 174.700 -0.065 0.000 0.998 160 T CA 0.335 62.398 62.100 -0.062 0.000 1.162 160 T CB -0.180 68.669 68.868 -0.032 0.000 0.947 160 T HN 0.611 nan 8.240 nan 0.000 0.536 161 R N 2.017 122.493 120.500 -0.041 0.000 2.564 161 R HA 0.697 5.036 4.340 -0.000 0.000 0.284 161 R C -1.851 174.411 176.300 -0.064 0.000 1.031 161 R CA -1.148 54.936 56.100 -0.027 0.000 0.904 161 R CB 1.016 31.314 30.300 -0.004 0.000 1.199 161 R HN 0.401 nan 8.270 nan 0.000 0.443 162 L N 2.015 123.187 121.223 -0.085 0.000 2.307 162 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 162 L C -0.826 175.944 176.870 -0.168 0.000 1.023 162 L CA 0.253 54.977 54.840 -0.193 0.000 0.810 162 L CB 1.929 43.823 42.059 -0.275 0.000 1.231 162 L HN 0.869 nan 8.230 nan 0.000 0.423 163 D N 1.821 122.113 120.400 -0.181 0.000 2.403 163 D HA 0.239 4.879 4.640 -0.000 0.000 0.280 163 D C -0.010 176.216 176.300 -0.123 0.000 1.091 163 D CA 0.105 54.034 54.000 -0.118 0.000 0.884 163 D CB 0.518 41.281 40.800 -0.061 0.000 1.427 163 D HN 0.386 nan 8.370 nan 0.000 0.504 164 R N -0.499 119.910 120.500 -0.152 0.000 2.923 164 R HA 0.566 4.906 4.340 -0.000 0.000 0.252 164 R C -1.001 175.199 176.300 -0.168 0.000 1.130 164 R CA -0.874 55.195 56.100 -0.052 0.000 1.043 164 R CB 1.189 31.500 30.300 0.020 0.000 1.205 164 R HN -0.059 nan 8.270 nan 0.000 0.495 165 W N 0.195 121.452 121.300 -0.070 0.000 2.353 165 W HA 0.308 4.967 4.660 -0.001 0.000 0.377 165 W C 0.316 176.820 176.519 -0.025 0.000 1.375 165 W CA -0.487 56.831 57.345 -0.046 0.000 1.503 165 W CB 0.327 29.782 29.460 -0.008 0.000 1.345 165 W HN 0.144 nan 8.180 nan 0.000 0.683 166 E N 2.245 122.616 120.200 0.285 0.000 2.354 166 E HA 0.078 4.427 4.350 -0.000 0.000 0.269 166 E C -1.522 175.184 176.600 0.177 0.000 1.036 166 E CA -1.274 55.249 56.400 0.204 0.000 0.876 166 E CB 1.037 30.871 29.700 0.223 0.000 1.009 166 E HN 0.124 nan 8.360 nan 0.000 0.416 167 P HA 0.125 nan 4.420 nan 0.000 0.267 167 P C 0.305 177.654 177.300 0.081 0.000 1.289 167 P CA 0.229 63.394 63.100 0.108 0.000 0.866 167 P CB 0.664 32.421 31.700 0.094 0.000 1.309 168 E N 1.104 121.353 120.200 0.081 0.000 2.160 168 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 168 E C 1.758 178.377 176.600 0.031 0.000 0.991 168 E CA 1.115 57.549 56.400 0.057 0.000 0.810 168 E CB -1.137 28.603 29.700 0.066 0.000 0.742 168 E HN 0.301 nan 8.360 nan 0.000 0.466 169 L N -0.665 120.565 121.223 0.012 0.000 2.642 169 L HA -0.003 4.337 4.340 -0.000 0.000 0.236 169 L C 0.860 177.720 176.870 -0.016 0.000 1.169 169 L CA 1.328 56.140 54.840 -0.046 0.000 0.851 169 L CB -0.255 41.707 42.059 -0.163 0.000 0.968 169 L HN -0.027 nan 8.230 nan 0.000 0.453 170 N N 0.127 118.840 118.700 0.022 0.000 2.230 170 N HA -0.030 4.710 4.740 -0.000 0.000 0.202 170 N C 1.307 176.835 175.510 0.031 0.000 1.119 170 N CA 0.299 53.372 53.050 0.037 0.000 0.851 170 N CB 0.311 38.830 38.487 0.054 0.000 0.990 170 N HN 0.612 nan 8.380 nan 0.000 0.497 171 E N 1.572 121.785 120.200 0.021 0.000 2.130 171 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 171 E C 0.334 176.945 176.600 0.018 0.000 0.998 171 E CA 1.019 57.431 56.400 0.019 0.000 0.806 171 E CB -0.021 29.687 29.700 0.013 0.000 0.738 171 E HN 0.270 nan 8.360 nan 0.000 0.459 172 A N 0.331 123.159 122.820 0.014 0.000 2.687 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.299 172 A C 0.210 177.799 177.584 0.008 0.000 1.497 172 A CA 0.582 52.629 52.037 0.016 0.000 0.751 172 A CB -2.092 16.930 19.000 0.037 0.000 1.048 172 A HN 0.296 nan 8.150 nan 0.000 0.464 173 I N 0.262 120.831 120.570 -0.001 0.000 2.618 173 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 173 I C -1.685 174.424 176.117 -0.014 0.000 1.146 173 I CA -1.765 59.532 61.300 -0.004 0.000 1.425 173 I CB -0.172 37.824 38.000 -0.006 0.000 1.383 173 I HN 0.131 nan 8.210 nan 0.000 0.562 174 P HA 0.031 nan 4.420 nan 0.000 0.262 174 P C 0.311 177.590 177.300 -0.035 0.000 1.182 174 P CA 0.456 63.542 63.100 -0.024 0.000 0.761 174 P CB 0.280 31.972 31.700 -0.015 0.000 0.795 175 N N -0.760 117.907 118.700 -0.055 0.000 2.936 175 N HA -0.190 4.549 4.740 -0.000 0.000 0.236 175 N C 0.015 175.494 175.510 -0.052 0.000 0.930 175 N CA 1.169 54.184 53.050 -0.059 0.000 0.966 175 N CB -1.473 36.987 38.487 -0.044 0.000 1.090 175 N HN 0.517 nan 8.380 nan 0.000 0.592 176 D N 1.393 121.766 120.400 -0.046 0.000 2.351 176 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 176 D C 0.861 177.131 176.300 -0.050 0.000 1.137 176 D CA 0.279 54.256 54.000 -0.038 0.000 0.879 176 D CB 0.642 41.426 40.800 -0.028 0.000 1.181 176 D HN 0.169 nan 8.370 nan 0.000 0.448 177 E N 2.235 122.408 120.200 -0.045 0.000 2.474 177 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 177 E C 0.259 176.831 176.600 -0.047 0.000 1.039 177 E CA -0.165 56.204 56.400 -0.051 0.000 0.881 177 E CB 0.560 30.234 29.700 -0.043 0.000 0.970 177 E HN 0.277 nan 8.360 nan 0.000 0.486 178 R N 1.929 122.404 120.500 -0.041 0.000 2.623 178 R HA -0.033 4.306 4.340 -0.000 0.000 0.271 178 R C -0.061 176.201 176.300 -0.064 0.000 1.043 178 R CA 0.339 56.411 56.100 -0.046 0.000 1.083 178 R CB 0.192 30.470 30.300 -0.037 0.000 0.974 178 R HN 0.108 nan 8.270 nan 0.000 0.436 179 D N 0.162 120.510 120.400 -0.087 0.000 2.737 179 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 179 D C 0.042 176.289 176.300 -0.088 0.000 1.155 179 D CA 1.693 55.623 54.000 -0.117 0.000 0.667 179 D CB -1.121 39.593 40.800 -0.144 0.000 1.060 179 D HN 0.727 nan 8.370 nan 0.000 0.427 180 T N -4.025 110.482 114.554 -0.078 0.000 2.927 180 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 180 T C 0.119 174.768 174.700 -0.085 0.000 1.040 180 T CA -0.429 61.617 62.100 -0.089 0.000 1.010 180 T CB 3.411 72.224 68.868 -0.092 0.000 1.177 180 T HN 0.052 nan 8.240 nan 0.000 0.546 181 T N -0.458 114.029 114.554 -0.113 0.000 2.754 181 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 181 T C -1.657 173.019 174.700 -0.040 0.000 1.205 181 T CA -0.885 61.171 62.100 -0.073 0.000 1.009 181 T CB 1.526 70.359 68.868 -0.057 0.000 1.368 181 T HN 0.739 nan 8.240 nan 0.000 0.509 182 M N 1.920 121.535 119.600 0.025 0.000 2.465 182 M HA 0.373 4.852 4.480 -0.000 0.000 0.316 182 M C -1.897 174.494 176.300 0.150 0.000 1.121 182 M CA -2.201 53.160 55.300 0.102 0.000 0.934 182 M CB 2.590 35.227 32.600 0.061 0.000 1.692 182 M HN 0.377 nan 8.290 nan 0.000 0.444 183 P HA -0.209 nan 4.420 nan 0.000 0.216 183 P C 0.917 178.288 177.300 0.118 0.000 1.157 183 P CA 1.850 65.080 63.100 0.218 0.000 0.880 183 P CB 0.096 31.913 31.700 0.196 0.000 0.791 184 A N -0.509 122.363 122.820 0.086 0.000 1.930 184 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 184 A C 2.303 179.907 177.584 0.033 0.000 1.175 184 A CA 1.941 54.004 52.037 0.043 0.000 0.627 184 A CB -1.538 17.482 19.000 0.034 0.000 0.815 184 A HN 0.200 nan 8.150 nan 0.000 0.443 185 A N -1.065 121.778 122.820 0.038 0.000 1.930 185 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 185 A C 2.137 179.738 177.584 0.028 0.000 1.175 185 A CA 2.090 54.135 52.037 0.013 0.000 0.627 185 A CB -0.429 18.570 19.000 -0.001 0.000 0.815 185 A HN 0.544 nan 8.150 nan 0.000 0.443 186 M N 0.275 119.919 119.600 0.074 0.000 2.156 186 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 186 M C 2.111 178.456 176.300 0.074 0.000 1.067 186 M CA 1.599 56.962 55.300 0.105 0.000 1.131 186 M CB -0.750 31.982 32.600 0.220 0.000 1.368 186 M HN 0.330 nan 8.290 nan 0.000 0.416 187 A N -1.020 121.833 122.820 0.054 0.000 1.877 187 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 187 A C 2.222 179.815 177.584 0.015 0.000 1.186 187 A CA 2.347 54.396 52.037 0.021 0.000 0.620 187 A CB -1.451 17.544 19.000 -0.009 0.000 0.822 187 A HN 0.556 nan 8.150 nan 0.000 0.443 188 T N -0.366 114.192 114.554 0.007 0.000 2.746 188 T HA -0.116 4.233 4.350 -0.000 0.000 0.267 188 T C 2.018 176.714 174.700 -0.005 0.000 1.039 188 T CA 1.957 64.054 62.100 -0.005 0.000 1.142 188 T CB -0.489 68.368 68.868 -0.017 0.000 0.866 188 T HN 0.549 nan 8.240 nan 0.000 0.444 189 T N 2.243 116.797 114.554 -0.000 0.000 2.737 189 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 189 T C 1.876 176.596 174.700 0.033 0.000 1.038 189 T CA 0.752 62.853 62.100 0.002 0.000 1.144 189 T CB -0.445 68.429 68.868 0.010 0.000 0.866 189 T HN 0.103 nan 8.240 nan 0.000 0.434 190 L N 1.646 122.897 121.223 0.047 0.000 2.042 190 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 190 L C 2.469 179.368 176.870 0.048 0.000 1.076 190 L CA 1.824 56.699 54.840 0.059 0.000 0.749 190 L CB -0.646 41.448 42.059 0.059 0.000 0.893 190 L HN 0.105 nan 8.230 nan 0.000 0.432 191 R N -0.469 120.049 120.500 0.031 0.000 2.091 191 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 191 R C 2.335 178.646 176.300 0.018 0.000 1.136 191 R CA 1.823 57.937 56.100 0.023 0.000 0.959 191 R CB -0.158 30.148 30.300 0.010 0.000 0.856 191 R HN 0.364 nan 8.270 nan 0.000 0.437 192 K N 0.252 120.658 120.400 0.010 0.000 2.063 192 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 192 K C 2.148 178.763 176.600 0.024 0.000 1.048 192 K CA 1.645 57.933 56.287 0.002 0.000 0.928 192 K CB -0.158 32.328 32.500 -0.023 0.000 0.713 192 K HN 0.220 nan 8.250 nan 0.000 0.442 193 L N 0.734 121.987 121.223 0.050 0.000 2.056 193 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 193 L C 2.265 179.173 176.870 0.064 0.000 1.078 193 L CA 1.067 55.956 54.840 0.082 0.000 0.749 193 L CB -0.334 41.795 42.059 0.117 0.000 0.901 193 L HN 0.183 nan 8.230 nan 0.000 0.433 194 L N -0.996 120.259 121.223 0.053 0.000 2.131 194 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 194 L C 2.183 179.065 176.870 0.020 0.000 1.087 194 L CA 1.653 56.519 54.840 0.042 0.000 0.767 194 L CB -0.506 41.584 42.059 0.053 0.000 0.917 194 L HN 0.434 nan 8.230 nan 0.000 0.441 195 T N -4.692 109.871 114.554 0.015 0.000 3.016 195 T HA 0.237 4.587 4.350 -0.000 0.000 0.271 195 T C 0.925 175.625 174.700 -0.000 0.000 0.968 195 T CA 0.176 62.277 62.100 0.001 0.000 0.891 195 T CB 0.195 69.061 68.868 -0.003 0.000 1.149 195 T HN 0.143 nan 8.240 nan 0.000 0.524 196 G N 0.891 109.694 108.800 0.005 0.000 2.653 196 G HA2 0.389 4.349 3.960 -0.000 0.000 0.265 196 G HA3 0.389 4.349 3.960 -0.000 0.000 0.265 196 G C 0.424 175.326 174.900 0.004 0.000 1.237 196 G CA -0.456 44.644 45.100 0.001 0.000 0.946 196 G HN 0.192 nan 8.290 nan 0.000 0.522 197 E N -0.151 120.050 120.200 0.001 0.000 2.474 197 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 197 E C 2.219 178.827 176.600 0.014 0.000 1.039 197 E CA -0.529 55.874 56.400 0.005 0.000 0.881 197 E CB 0.211 29.911 29.700 0.001 0.000 0.970 197 E HN 0.315 nan 8.360 nan 0.000 0.486 198 L N 0.504 121.737 121.223 0.017 0.000 1.990 198 L HA -0.099 4.240 4.340 -0.000 0.000 0.213 198 L C 0.770 177.679 176.870 0.065 0.000 1.072 198 L CA 1.661 56.520 54.840 0.032 0.000 0.755 198 L CB -0.493 41.583 42.059 0.028 0.000 0.889 198 L HN 0.049 nan 8.230 nan 0.000 0.432 199 L N -0.543 120.719 121.223 0.064 0.000 2.352 199 L HA 0.271 4.611 4.340 -0.000 0.000 0.269 199 L C 0.639 177.527 176.870 0.030 0.000 1.034 199 L CA -0.638 54.239 54.840 0.062 0.000 0.806 199 L CB 1.439 43.539 42.059 0.068 0.000 1.244 199 L HN 0.152 nan 8.230 nan 0.000 0.447 200 T N -1.523 113.043 114.554 0.021 0.000 2.860 200 T HA 0.094 4.443 4.350 -0.000 0.000 0.299 200 T C 0.928 175.623 174.700 -0.009 0.000 1.045 200 T CA -0.607 61.496 62.100 0.004 0.000 1.071 200 T CB 0.917 69.785 68.868 0.000 0.000 0.985 200 T HN 0.497 nan 8.240 nan 0.000 0.537 201 L N 1.600 122.814 121.223 -0.016 0.000 2.127 201 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 201 L C 2.595 179.440 176.870 -0.041 0.000 1.089 201 L CA 2.230 57.054 54.840 -0.027 0.000 0.757 201 L CB -1.531 40.511 42.059 -0.028 0.000 0.899 201 L HN 0.926 nan 8.230 nan 0.000 0.434 202 A N -1.482 121.313 122.820 -0.042 0.000 1.873 202 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 202 A C 2.385 179.917 177.584 -0.086 0.000 1.186 202 A CA 1.880 53.880 52.037 -0.062 0.000 0.616 202 A CB -0.957 18.014 19.000 -0.049 0.000 0.823 202 A HN 0.511 nan 8.150 nan 0.000 0.442 203 S N -0.591 115.072 115.700 -0.062 0.000 2.368 203 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 203 S C 2.083 176.640 174.600 -0.073 0.000 1.029 203 S CA 1.328 59.487 58.200 -0.068 0.000 0.988 203 S CB -0.319 62.874 63.200 -0.012 0.000 0.838 203 S HN 0.567 nan 8.310 nan 0.000 0.462 204 R N 0.790 121.267 120.500 -0.038 0.000 2.096 204 R HA -0.159 4.180 4.340 -0.000 0.000 0.240 204 R C 2.594 178.861 176.300 -0.055 0.000 1.139 204 R CA 1.630 57.715 56.100 -0.025 0.000 0.952 204 R CB -0.322 29.969 30.300 -0.015 0.000 0.854 204 R HN 0.263 nan 8.270 nan 0.000 0.436 205 Q N 0.536 120.286 119.800 -0.082 0.000 2.124 205 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 205 Q C 1.942 177.833 176.000 -0.182 0.000 0.977 205 Q CA 1.725 57.467 55.803 -0.101 0.000 0.850 205 Q CB -0.068 28.612 28.738 -0.096 0.000 0.901 205 Q HN 0.159 nan 8.270 nan 0.000 0.429 206 Q N -0.597 119.034 119.800 -0.282 0.000 2.079 206 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 206 Q C 1.772 177.374 176.000 -0.664 0.000 0.974 206 Q CA 1.326 56.773 55.803 -0.593 0.000 0.840 206 Q CB -0.520 27.808 28.738 -0.683 0.000 0.898 206 Q HN 0.452 nan 8.270 nan 0.000 0.430 207 L N -0.036 121.019 121.223 -0.280 0.000 2.017 207 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 207 L C 2.019 178.934 176.870 0.074 0.000 1.073 207 L CA 1.697 56.550 54.840 0.023 0.000 0.745 207 L CB -0.576 41.538 42.059 0.091 0.000 0.894 207 L HN 0.387 nan 8.230 nan 0.000 0.432 208 I N -0.524 120.062 120.570 0.027 0.000 2.286 208 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 208 I C 1.959 178.138 176.117 0.103 0.000 1.115 208 I CA 1.143 62.505 61.300 0.103 0.000 1.392 208 I CB -0.631 37.439 38.000 0.116 0.000 1.065 208 I HN 0.255 nan 8.210 nan 0.000 0.418 209 D N 0.313 120.706 120.400 -0.011 0.000 2.117 209 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 209 D C 1.997 178.334 176.300 0.060 0.000 0.987 209 D CA 1.126 55.113 54.000 -0.022 0.000 0.829 209 D CB -0.259 40.446 40.800 -0.159 0.000 0.961 209 D HN 0.374 nan 8.370 nan 0.000 0.460 210 W N 0.883 122.192 121.300 0.015 0.000 2.358 210 W HA 0.025 4.684 4.660 -0.001 0.000 0.303 210 W C 2.354 178.866 176.519 -0.013 0.000 1.208 210 W CA 0.439 57.780 57.345 -0.006 0.000 1.274 210 W CB -0.879 28.570 29.460 -0.017 0.000 1.138 210 W HN 0.069 nan 8.180 nan 0.000 0.515 211 M N -0.342 119.398 119.600 0.234 0.000 2.175 211 M HA -0.181 4.298 4.480 -0.000 0.000 0.264 211 M C 1.948 178.270 176.300 0.038 0.000 1.063 211 M CA 1.635 57.005 55.300 0.116 0.000 1.119 211 M CB -0.687 31.977 32.600 0.108 0.000 1.377 211 M HN -0.014 nan 8.290 nan 0.000 0.415 212 E N 0.640 120.855 120.200 0.025 0.000 2.150 212 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 212 E C 1.648 178.221 176.600 -0.045 0.000 0.985 212 E CA 1.097 57.442 56.400 -0.092 0.000 0.814 212 E CB 0.099 29.755 29.700 -0.074 0.000 0.752 212 E HN 0.473 nan 8.360 nan 0.000 0.466 213 A N 1.048 123.888 122.820 0.034 0.000 2.238 213 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 213 A C 0.481 178.084 177.584 0.032 0.000 1.177 213 A CA 0.147 52.210 52.037 0.044 0.000 0.804 213 A CB -0.200 18.860 19.000 0.099 0.000 0.823 213 A HN 0.249 nan 8.150 nan 0.000 0.482 214 D N 1.294 121.706 120.400 0.020 0.000 2.586 214 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 214 D C 1.006 177.304 176.300 -0.003 0.000 1.132 214 D CA 0.719 54.723 54.000 0.007 0.000 0.860 214 D CB 0.548 41.345 40.800 -0.006 0.000 1.159 214 D HN 0.555 nan 8.370 nan 0.000 0.490 215 K N 1.807 122.210 120.400 0.005 0.000 2.413 215 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 215 K C 0.525 177.129 176.600 0.007 0.000 1.041 215 K CA -0.225 56.065 56.287 0.005 0.000 1.082 215 K CB 0.339 32.848 32.500 0.015 0.000 0.871 215 K HN 0.203 nan 8.250 nan 0.000 0.535 216 V N -2.735 117.182 119.914 0.004 0.000 2.915 216 V HA 0.613 4.733 4.120 -0.000 0.000 0.364 216 V C 0.494 176.579 176.094 -0.016 0.000 1.354 216 V CA -0.083 62.218 62.300 0.001 0.000 1.213 216 V CB 0.536 32.368 31.823 0.015 0.000 1.268 216 V HN 0.203 nan 8.190 nan 0.000 0.557 217 A N -0.233 122.574 122.820 -0.021 0.000 2.605 217 A HA 0.672 4.992 4.320 -0.000 0.000 0.292 217 A C 1.729 179.294 177.584 -0.031 0.000 1.055 217 A CA 0.522 52.542 52.037 -0.028 0.000 0.969 217 A CB 0.061 19.042 19.000 -0.031 0.000 1.236 217 A HN 0.733 nan 8.150 nan 0.000 0.534 218 G N 2.265 111.048 108.800 -0.028 0.000 2.476 218 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 218 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 218 G C 0.122 175.001 174.900 -0.035 0.000 1.164 218 G CA 1.637 46.718 45.100 -0.031 0.000 0.768 218 G HN 0.507 nan 8.290 nan 0.000 0.560 219 P HA 0.076 nan 4.420 nan 0.000 0.239 219 P C 0.832 178.110 177.300 -0.036 0.000 1.184 219 P CA 0.529 63.609 63.100 -0.033 0.000 0.760 219 P CB 0.097 31.780 31.700 -0.029 0.000 0.884 220 L N -1.445 119.756 121.223 -0.037 0.000 2.935 220 L HA 0.249 4.589 4.340 -0.000 0.000 0.214 220 L C 2.481 179.327 176.870 -0.040 0.000 1.574 220 L CA -1.045 53.772 54.840 -0.038 0.000 1.628 220 L CB -0.830 41.206 42.059 -0.038 0.000 2.455 220 L HN -0.273 nan 8.230 nan 0.000 0.578 221 L N -0.228 120.976 121.223 -0.032 0.000 2.082 221 L HA -0.346 3.993 4.340 -0.000 0.000 0.223 221 L C 2.769 179.606 176.870 -0.055 0.000 1.086 221 L CA 1.746 56.569 54.840 -0.028 0.000 0.793 221 L CB -0.762 41.297 42.059 0.000 0.000 0.896 221 L HN 0.526 nan 8.230 nan 0.000 0.441 222 R N 0.041 120.508 120.500 -0.055 0.000 2.117 222 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 222 R C 2.431 178.681 176.300 -0.083 0.000 1.143 222 R CA 1.700 57.758 56.100 -0.070 0.000 0.968 222 R CB -0.514 29.750 30.300 -0.060 0.000 0.863 222 R HN 0.569 nan 8.270 nan 0.000 0.444 223 S N -0.554 115.102 115.700 -0.072 0.000 2.595 223 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 223 S C 1.436 175.978 174.600 -0.096 0.000 0.974 223 S CA 0.864 59.019 58.200 -0.074 0.000 0.942 223 S CB 0.386 63.551 63.200 -0.058 0.000 0.766 223 S HN 0.360 nan 8.310 nan 0.000 0.536 224 A N -0.181 122.565 122.820 -0.123 0.000 2.551 224 A HA 0.555 4.875 4.320 -0.000 0.000 0.252 224 A C 0.216 177.639 177.584 -0.269 0.000 1.199 224 A CA -0.480 51.459 52.037 -0.163 0.000 0.972 224 A CB 0.066 18.986 19.000 -0.134 0.000 1.153 224 A HN 0.437 nan 8.150 nan 0.000 0.559 225 L N 2.216 123.281 121.223 -0.263 0.000 2.418 225 L HA 0.388 4.728 4.340 -0.000 0.000 0.274 225 L C -2.490 174.125 176.870 -0.425 0.000 1.135 225 L CA -1.511 53.094 54.840 -0.391 0.000 0.870 225 L CB 0.277 42.212 42.059 -0.207 0.000 1.154 225 L HN 0.016 nan 8.230 nan 0.000 0.462 226 P HA 0.235 nan 4.420 nan 0.000 0.275 226 P C -1.024 176.168 177.300 -0.180 0.000 1.228 226 P CA -0.412 62.399 63.100 -0.482 0.000 0.786 226 P CB 0.689 31.987 31.700 -0.671 0.000 0.927 227 A N 2.265 125.052 122.820 -0.056 0.000 2.540 227 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 227 A C 1.521 179.182 177.584 0.129 0.000 1.061 227 A CA 0.891 52.943 52.037 0.026 0.000 0.758 227 A CB -1.307 17.698 19.000 0.009 0.000 0.991 227 A HN 0.883 nan 8.150 nan 0.000 0.502 228 G N 0.621 109.499 108.800 0.131 0.000 2.234 228 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 228 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 228 G C 0.022 175.039 174.900 0.194 0.000 0.997 228 G CA 0.213 45.397 45.100 0.141 0.000 0.623 228 G HN 0.760 nan 8.290 nan 0.000 0.514 229 W N 0.454 121.720 121.300 -0.057 0.000 2.184 229 W HA 0.689 5.349 4.660 -0.000 0.000 0.338 229 W C 0.486 177.005 176.519 0.000 0.000 1.257 229 W CA -0.714 56.592 57.345 -0.065 0.000 1.243 229 W CB 0.252 29.628 29.460 -0.140 0.000 1.122 229 W HN 0.136 nan 8.180 nan 0.000 0.585 230 F N 4.391 124.383 119.950 0.071 0.000 2.443 230 F HA 0.679 5.206 4.527 -0.000 0.000 0.335 230 F C -0.811 175.036 175.800 0.078 0.000 1.104 230 F CA -1.174 56.850 58.000 0.040 0.000 1.013 230 F CB 0.593 39.579 39.000 -0.023 0.000 1.136 230 F HN 0.160 nan 8.300 nan 0.000 0.470 231 I N 4.940 125.023 120.570 -0.812 0.000 2.680 231 I HA 0.658 4.827 4.170 -0.000 0.000 0.291 231 I C -1.841 173.889 176.117 -0.646 0.000 1.244 231 I CA -0.566 60.452 61.300 -0.471 0.000 1.042 231 I CB 1.736 39.648 38.000 -0.147 0.000 1.277 231 I HN 0.802 nan 8.210 nan 0.000 0.423 232 A N 5.806 128.449 122.820 -0.293 0.000 2.332 232 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 232 A C -1.458 176.118 177.584 -0.013 0.000 1.153 232 A CA -0.401 51.564 52.037 -0.120 0.000 0.764 232 A CB 0.747 19.805 19.000 0.096 0.000 1.174 232 A HN 0.721 nan 8.150 nan 0.000 0.467 233 D N 0.971 121.357 120.400 -0.022 0.000 2.652 233 D HA 0.770 5.410 4.640 -0.000 0.000 0.285 233 D C -0.968 175.331 176.300 -0.003 0.000 1.173 233 D CA -0.729 53.268 54.000 -0.006 0.000 0.981 233 D CB 1.199 41.986 40.800 -0.021 0.000 1.440 233 D HN 0.224 nan 8.370 nan 0.000 0.485 234 K N -0.125 120.268 120.400 -0.011 0.000 2.616 234 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 234 K C -1.203 175.381 176.600 -0.026 0.000 0.995 234 K CA -0.305 55.973 56.287 -0.015 0.000 0.860 234 K CB 1.332 33.828 32.500 -0.008 0.000 1.264 234 K HN 0.629 nan 8.250 nan 0.000 0.451 235 S N 1.359 117.044 115.700 -0.026 0.000 2.738 235 S HA 0.946 5.415 4.470 -0.000 0.000 0.284 235 S C 0.174 174.773 174.600 -0.001 0.000 1.146 235 S CA -0.303 57.879 58.200 -0.031 0.000 0.997 235 S CB 1.641 64.821 63.200 -0.034 0.000 1.081 235 S HN 0.790 nan 8.310 nan 0.000 0.553 236 G N -1.109 107.699 108.800 0.013 0.000 2.703 236 G HA2 0.731 4.691 3.960 -0.000 0.000 0.294 236 G HA3 0.731 4.691 3.960 -0.000 0.000 0.294 236 G C -1.444 173.486 174.900 0.050 0.000 1.451 236 G CA -0.366 44.766 45.100 0.054 0.000 0.869 236 G HN 1.272 nan 8.290 nan 0.000 0.516 237 A N -0.544 122.302 122.820 0.044 0.000 2.549 237 A HA 1.041 5.361 4.320 -0.000 0.000 0.297 237 A C 0.040 177.650 177.584 0.044 0.000 1.061 237 A CA 0.064 52.122 52.037 0.035 0.000 0.690 237 A CB 1.931 20.928 19.000 -0.005 0.000 1.287 237 A HN 2.248 nan 8.150 nan 0.000 0.402 238 G N -0.224 108.607 108.800 0.050 0.000 2.682 238 G HA2 0.569 4.528 3.960 -0.000 0.000 0.303 238 G HA3 0.569 4.528 3.960 -0.000 0.000 0.303 238 G C -1.106 173.819 174.900 0.042 0.000 1.341 238 G CA -0.639 44.490 45.100 0.049 0.000 0.784 238 G HN 0.641 nan 8.290 nan 0.000 0.497 239 E N -0.287 119.936 120.200 0.038 0.000 2.428 239 E HA 0.204 4.554 4.350 -0.000 0.000 0.257 239 E C 0.182 176.806 176.600 0.040 0.000 1.197 239 E CA 0.070 56.490 56.400 0.033 0.000 0.974 239 E CB 0.322 30.039 29.700 0.028 0.000 0.976 239 E HN 0.454 nan 8.360 nan 0.000 0.463 240 R N -0.566 119.954 120.500 0.034 0.000 3.516 240 R HA -0.201 4.139 4.340 -0.000 0.000 0.271 240 R C 0.821 177.151 176.300 0.051 0.000 1.098 240 R CA 0.922 57.045 56.100 0.039 0.000 0.732 240 R CB -2.370 27.953 30.300 0.038 0.000 1.152 240 R HN 0.965 nan 8.270 nan 0.000 0.455 241 G N -0.994 107.833 108.800 0.046 0.000 2.258 241 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.274 241 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.274 241 G C 0.075 175.018 174.900 0.072 0.000 1.021 241 G CA 0.463 45.594 45.100 0.051 0.000 0.798 241 G HN 0.470 nan 8.290 nan 0.000 0.507 242 S N -0.557 115.192 115.700 0.082 0.000 2.531 242 S HA 0.636 5.106 4.470 -0.000 0.000 0.279 242 S C 0.455 175.117 174.600 0.104 0.000 1.305 242 S CA 0.049 58.319 58.200 0.117 0.000 1.058 242 S CB 1.688 64.960 63.200 0.119 0.000 0.899 242 S HN 0.752 nan 8.310 nan 0.000 0.493 243 R N 0.946 121.518 120.500 0.121 0.000 2.668 243 R HA 0.716 5.056 4.340 -0.000 0.000 0.272 243 R C -0.594 175.758 176.300 0.087 0.000 1.019 243 R CA -0.168 55.980 56.100 0.080 0.000 0.894 243 R CB 1.629 31.951 30.300 0.037 0.000 1.228 243 R HN 0.833 nan 8.270 nan 0.000 0.460 244 G N 1.991 110.804 108.800 0.021 0.000 2.601 244 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 244 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 244 G C -1.873 172.902 174.900 -0.209 0.000 1.456 244 G CA -0.443 44.567 45.100 -0.150 0.000 0.804 244 G HN 0.655 nan 8.290 nan 0.000 0.499 245 I N 0.376 120.719 120.570 -0.377 0.000 2.753 245 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 245 I C -1.281 174.674 176.117 -0.269 0.000 1.425 245 I CA -1.277 59.885 61.300 -0.231 0.000 1.039 245 I CB 1.985 39.909 38.000 -0.127 0.000 1.349 245 I HN 0.737 nan 8.210 nan 0.000 0.430 246 I N 4.705 125.182 120.570 -0.155 0.000 2.603 246 I HA 1.018 5.188 4.170 -0.000 0.000 0.300 246 I C -0.749 175.350 176.117 -0.030 0.000 1.017 246 I CA -0.371 60.870 61.300 -0.098 0.000 1.098 246 I CB 1.899 39.876 38.000 -0.037 0.000 1.279 246 I HN 0.664 nan 8.210 nan 0.000 0.437 247 A N 3.845 126.666 122.820 0.002 0.000 2.601 247 A HA 0.897 5.217 4.320 -0.000 0.000 0.291 247 A C -1.517 176.123 177.584 0.094 0.000 1.075 247 A CA -0.425 51.639 52.037 0.046 0.000 0.671 247 A CB 1.513 20.539 19.000 0.043 0.000 1.277 247 A HN 1.395 nan 8.150 nan 0.000 0.417 248 A N 1.024 123.928 122.820 0.140 0.000 2.332 248 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 248 A C -0.521 177.237 177.584 0.290 0.000 1.153 248 A CA -0.218 51.944 52.037 0.208 0.000 0.764 248 A CB 0.186 19.318 19.000 0.219 0.000 1.174 248 A HN 2.120 nan 8.150 nan 0.000 0.467 249 L N 0.290 121.712 121.223 0.331 0.000 2.322 249 L HA 1.115 5.454 4.340 -0.000 0.000 0.252 249 L C -0.099 176.949 176.870 0.296 0.000 1.055 249 L CA -0.806 54.247 54.840 0.355 0.000 0.849 249 L CB 2.145 44.400 42.059 0.326 0.000 1.446 249 L HN 1.164 nan 8.230 nan 0.000 0.416 250 G N -0.207 108.613 108.800 0.034 0.000 2.411 250 G HA2 0.490 4.449 3.960 -0.000 0.000 0.295 250 G HA3 0.490 4.449 3.960 -0.000 0.000 0.295 250 G C -3.444 170.851 174.900 -1.008 0.000 1.542 250 G CA -0.638 44.172 45.100 -0.483 0.000 0.814 250 G HN 0.546 nan 8.290 nan 0.000 0.557 251 P HA 0.349 nan 4.420 nan 0.000 0.278 251 P C -0.257 176.618 177.300 -0.708 0.000 1.266 251 P CA 0.227 62.241 63.100 -1.809 0.000 0.807 251 P CB 1.174 31.854 31.700 -1.700 0.000 1.094 252 D N 0.326 120.460 120.400 -0.445 0.000 2.697 252 D HA -0.164 4.476 4.640 -0.000 0.000 0.238 252 D C 0.946 177.169 176.300 -0.129 0.000 1.152 252 D CA 1.683 55.565 54.000 -0.197 0.000 0.666 252 D CB -1.865 38.828 40.800 -0.179 0.000 1.037 252 D HN 0.802 nan 8.370 nan 0.000 0.423 253 G N 0.721 109.491 108.800 -0.050 0.000 2.361 253 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.294 253 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.294 253 G C 0.246 175.121 174.900 -0.041 0.000 1.004 253 G CA 1.136 46.274 45.100 0.064 0.000 0.870 253 G HN 0.762 nan 8.290 nan 0.000 0.510 254 K N 0.192 120.514 120.400 -0.129 0.000 2.535 254 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 254 K C -2.897 173.578 176.600 -0.209 0.000 0.942 254 K CA -2.185 53.926 56.287 -0.293 0.000 0.798 254 K CB 2.911 35.280 32.500 -0.219 0.000 1.267 254 K HN -0.020 nan 8.250 nan 0.000 0.434 255 P HA 0.078 nan 4.420 nan 0.000 0.275 255 P C -0.302 177.018 177.300 0.032 0.000 1.227 255 P CA -0.159 62.953 63.100 0.020 0.000 0.781 255 P CB 1.384 33.113 31.700 0.049 0.000 0.906 256 S N 1.819 117.620 115.700 0.169 0.000 2.744 256 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 256 S C 0.431 175.140 174.600 0.181 0.000 1.065 256 S CA -0.502 57.800 58.200 0.170 0.000 1.191 256 S CB 0.317 63.652 63.200 0.224 0.000 1.150 256 S HN 0.449 nan 8.310 nan 0.000 0.646 257 R N 0.431 121.085 120.500 0.256 0.000 2.643 257 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 257 R C -1.733 174.663 176.300 0.161 0.000 1.037 257 R CA -0.726 55.460 56.100 0.144 0.000 0.894 257 R CB 1.319 31.631 30.300 0.019 0.000 1.238 257 R HN 0.143 nan 8.270 nan 0.000 0.459 258 I N 2.655 123.266 120.570 0.070 0.000 2.392 258 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 258 I C -0.143 175.978 176.117 0.006 0.000 0.985 258 I CA -0.691 60.642 61.300 0.055 0.000 1.221 258 I CB 1.762 39.776 38.000 0.024 0.000 1.366 258 I HN 0.305 nan 8.210 nan 0.000 0.467 259 V N 6.886 126.806 119.914 0.010 0.000 2.656 259 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 259 V C -0.292 175.740 176.094 -0.103 0.000 1.051 259 V CA -0.687 61.572 62.300 -0.069 0.000 0.893 259 V CB 2.752 34.590 31.823 0.026 0.000 0.999 259 V HN 0.431 nan 8.190 nan 0.000 0.426 260 V N 5.938 125.737 119.914 -0.193 0.000 2.577 260 V HA 0.600 4.719 4.120 -0.000 0.000 0.303 260 V C -0.679 175.284 176.094 -0.218 0.000 1.042 260 V CA -0.343 61.840 62.300 -0.195 0.000 0.872 260 V CB 1.943 33.706 31.823 -0.099 0.000 0.998 260 V HN 0.722 nan 8.190 nan 0.000 0.423 261 I N 5.082 125.463 120.570 -0.315 0.000 2.534 261 I HA 0.584 4.754 4.170 -0.000 0.000 0.288 261 I C -1.437 174.392 176.117 -0.480 0.000 1.077 261 I CA -0.537 60.629 61.300 -0.223 0.000 1.051 261 I CB 2.115 40.081 38.000 -0.056 0.000 1.234 261 I HN 0.495 nan 8.210 nan 0.000 0.425 262 Y N 2.742 122.861 120.300 -0.302 0.000 2.524 262 Y HA 0.655 5.205 4.550 -0.000 0.000 0.347 262 Y C 0.081 175.635 175.900 -0.578 0.000 1.005 262 Y CA -0.727 57.096 58.100 -0.461 0.000 1.025 262 Y CB 2.678 40.709 38.460 -0.715 0.000 1.275 262 Y HN 0.462 nan 8.280 nan 0.000 0.460 263 T N 0.649 115.181 114.554 -0.037 0.000 2.894 263 T HA 0.684 5.034 4.350 -0.000 0.000 0.309 263 T C -1.453 173.416 174.700 0.281 0.000 1.208 263 T CA -0.310 61.862 62.100 0.120 0.000 1.016 263 T CB 1.860 70.777 68.868 0.082 0.000 1.192 263 T HN 0.733 nan 8.240 nan 0.000 0.491 264 T N 0.701 115.456 114.554 0.335 0.000 2.830 264 T HA 0.581 4.931 4.350 -0.000 0.000 0.322 264 T C 0.724 175.519 174.700 0.158 0.000 1.501 264 T CA 0.940 63.182 62.100 0.237 0.000 1.036 264 T CB 0.735 69.761 68.868 0.263 0.000 1.379 264 T HN 1.892 nan 8.240 nan 0.000 0.493 265 G N 1.690 110.550 108.800 0.100 0.000 2.241 265 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 265 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 265 G C 0.517 175.453 174.900 0.060 0.000 0.998 265 G CA 0.706 45.847 45.100 0.068 0.000 0.621 265 G HN 1.297 nan 8.290 nan 0.000 0.519 266 S N -0.063 115.678 115.700 0.069 0.000 2.579 266 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 266 S C 1.335 175.958 174.600 0.039 0.000 1.345 266 S CA 0.503 58.734 58.200 0.053 0.000 1.031 266 S CB 0.987 64.219 63.200 0.054 0.000 0.892 266 S HN 0.279 nan 8.310 nan 0.000 0.529 267 Q N 1.455 121.273 119.800 0.030 0.000 2.384 267 Q HA 0.307 4.647 4.340 -0.000 0.000 0.207 267 Q C 0.827 176.839 176.000 0.019 0.000 0.904 267 Q CA 0.220 56.037 55.803 0.023 0.000 0.933 267 Q CB -0.267 28.482 28.738 0.019 0.000 1.077 267 Q HN 0.764 nan 8.270 nan 0.000 0.522 268 A N 1.832 124.664 122.820 0.020 0.000 2.536 268 A HA 0.186 4.506 4.320 -0.000 0.000 0.234 268 A C 0.767 178.358 177.584 0.012 0.000 1.076 268 A CA 0.397 52.443 52.037 0.014 0.000 0.769 268 A CB -0.040 18.968 19.000 0.014 0.000 1.020 268 A HN 0.318 nan 8.150 nan 0.000 0.508 269 T N -0.223 114.335 114.554 0.007 0.000 2.828 269 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 269 T C 1.100 175.802 174.700 0.002 0.000 1.019 269 T CA 0.319 62.421 62.100 0.004 0.000 1.031 269 T CB 0.446 69.314 68.868 0.001 0.000 1.001 269 T HN 0.607 nan 8.240 nan 0.000 0.531 270 M N 0.945 120.544 119.600 -0.001 0.000 2.106 270 M HA -0.116 4.363 4.480 -0.000 0.000 0.259 270 M C 1.647 177.942 176.300 -0.008 0.000 1.068 270 M CA 1.788 57.086 55.300 -0.004 0.000 1.100 270 M CB -1.110 31.485 32.600 -0.009 0.000 1.351 270 M HN 0.729 nan 8.290 nan 0.000 0.404 271 D N -0.315 120.079 120.400 -0.009 0.000 2.097 271 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 271 D C 1.885 178.178 176.300 -0.012 0.000 0.989 271 D CA 1.711 55.704 54.000 -0.012 0.000 0.827 271 D CB -0.272 40.522 40.800 -0.011 0.000 0.966 271 D HN 0.583 nan 8.370 nan 0.000 0.456 272 E N 0.737 120.932 120.200 -0.008 0.000 2.051 272 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 272 E C 2.292 178.886 176.600 -0.010 0.000 0.991 272 E CA 0.734 57.129 56.400 -0.009 0.000 0.799 272 E CB -0.016 29.681 29.700 -0.004 0.000 0.748 272 E HN 0.196 nan 8.360 nan 0.000 0.449 273 R N 0.642 121.139 120.500 -0.005 0.000 2.096 273 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 273 R C 2.110 178.402 176.300 -0.014 0.000 1.127 273 R CA 1.001 57.098 56.100 -0.004 0.000 0.968 273 R CB -0.164 30.139 30.300 0.006 0.000 0.861 273 R HN 0.153 nan 8.270 nan 0.000 0.440 274 N N 0.617 119.307 118.700 -0.016 0.000 2.244 274 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 274 N C 1.713 177.207 175.510 -0.027 0.000 1.016 274 N CA 0.891 53.927 53.050 -0.022 0.000 0.866 274 N CB -0.098 38.376 38.487 -0.022 0.000 0.980 274 N HN 0.248 nan 8.380 nan 0.000 0.430 275 R N 1.001 121.486 120.500 -0.025 0.000 2.061 275 R HA -0.075 4.264 4.340 -0.000 0.000 0.230 275 R C 1.912 178.191 176.300 -0.035 0.000 1.140 275 R CA 1.207 57.289 56.100 -0.029 0.000 0.940 275 R CB 0.047 30.332 30.300 -0.025 0.000 0.839 275 R HN 0.094 nan 8.270 nan 0.000 0.429 276 Q N 0.529 120.309 119.800 -0.034 0.000 2.112 276 Q HA -0.185 4.154 4.340 -0.000 0.000 0.206 276 Q C 2.191 178.159 176.000 -0.053 0.000 0.987 276 Q CA 1.606 57.382 55.803 -0.044 0.000 0.858 276 Q CB -0.263 28.452 28.738 -0.039 0.000 0.905 276 Q HN 0.506 nan 8.270 nan 0.000 0.420 277 I N 0.240 120.784 120.570 -0.042 0.000 2.315 277 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 277 I C 2.275 178.370 176.117 -0.037 0.000 1.117 277 I CA 0.913 62.188 61.300 -0.041 0.000 1.404 277 I CB -0.388 37.590 38.000 -0.036 0.000 1.071 277 I HN 0.071 nan 8.210 nan 0.000 0.419 278 A N 0.586 123.383 122.820 -0.039 0.000 1.873 278 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 278 A C 2.198 179.755 177.584 -0.044 0.000 1.186 278 A CA 1.559 53.572 52.037 -0.040 0.000 0.616 278 A CB -0.585 18.390 19.000 -0.043 0.000 0.823 278 A HN 0.409 nan 8.150 nan 0.000 0.442 279 E N -0.295 119.875 120.200 -0.049 0.000 2.085 279 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 279 E C 1.874 178.437 176.600 -0.062 0.000 0.994 279 E CA 1.355 57.723 56.400 -0.053 0.000 0.801 279 E CB -0.346 29.320 29.700 -0.056 0.000 0.743 279 E HN 0.714 nan 8.360 nan 0.000 0.453 280 I N 0.708 121.230 120.570 -0.080 0.000 2.286 280 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 280 I C 2.552 178.646 176.117 -0.040 0.000 1.115 280 I CA 1.139 62.369 61.300 -0.117 0.000 1.392 280 I CB -0.507 37.396 38.000 -0.161 0.000 1.065 280 I HN 0.160 nan 8.210 nan 0.000 0.418 281 G N 0.486 109.283 108.800 -0.004 0.000 2.402 281 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 281 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 281 G C 1.883 176.790 174.900 0.012 0.000 1.162 281 G CA 0.789 45.909 45.100 0.033 0.000 0.777 281 G HN 0.480 nan 8.290 nan 0.000 0.539 282 A N 0.731 123.536 122.820 -0.025 0.000 1.883 282 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 282 A C 2.658 180.246 177.584 0.007 0.000 1.186 282 A CA 2.473 54.486 52.037 -0.041 0.000 0.624 282 A CB -0.965 18.006 19.000 -0.050 0.000 0.822 282 A HN 0.469 nan 8.150 nan 0.000 0.444 283 S N -0.475 115.243 115.700 0.029 0.000 2.353 283 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 283 S C 2.022 176.733 174.600 0.184 0.000 1.035 283 S CA 1.491 59.752 58.200 0.100 0.000 1.025 283 S CB -0.486 62.724 63.200 0.016 0.000 0.902 283 S HN 0.541 nan 8.310 nan 0.000 0.440 284 L N 1.268 122.582 121.223 0.152 0.000 2.013 284 L HA -0.104 4.235 4.340 -0.000 0.000 0.212 284 L C 2.164 179.258 176.870 0.373 0.000 1.073 284 L CA 2.113 57.108 54.840 0.258 0.000 0.753 284 L CB -1.144 41.090 42.059 0.291 0.000 0.890 284 L HN 0.475 nan 8.230 nan 0.000 0.432 285 I N 0.114 120.829 120.570 0.242 0.000 2.202 285 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 285 I C 2.685 178.901 176.117 0.165 0.000 1.091 285 I CA 1.341 62.734 61.300 0.155 0.000 1.368 285 I CB -0.334 37.518 38.000 -0.247 0.000 1.058 285 I HN 0.321 nan 8.210 nan 0.000 0.410 286 K N 1.010 121.444 120.400 0.057 0.000 2.000 286 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 286 K C 0.985 177.525 176.600 -0.101 0.000 1.053 286 K CA 1.949 58.192 56.287 -0.073 0.000 0.946 286 K CB -0.236 32.168 32.500 -0.161 0.000 0.723 286 K HN 0.380 nan 8.250 nan 0.000 0.446 287 H N -0.740 118.364 119.070 0.057 0.000 2.813 287 H HA 0.070 4.626 4.556 -0.000 0.000 0.312 287 H C -0.232 175.212 175.328 0.193 0.000 1.228 287 H CA -0.377 55.690 56.048 0.032 0.000 1.154 287 H CB -0.396 29.245 29.762 -0.202 0.000 1.418 287 H HN 0.273 nan 8.280 nan 0.000 0.525 288 W N 0.000 121.406 121.300 0.176 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.474 57.345 0.215 0.000 1.226 288 W CB 0.000 29.672 29.460 0.354 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535