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 2ger_1_D DATA FIRST_RESID -1 DATA SEQUENCE RAMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.278 176.300 -0.037 0.000 0.893 -1 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 -1 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 0 A N 1.569 124.362 122.820 -0.047 0.000 2.637 0 A HA 0.412 4.731 4.320 -0.002 0.000 0.293 0 A C 0.336 177.880 177.584 -0.068 0.000 1.216 0 A CA -0.343 51.666 52.037 -0.048 0.000 0.956 0 A CB 0.108 nan 19.000 nan 0.000 1.174 0 A HN 0.171 nan 8.150 nan 0.000 0.525 1 M N 1.143 120.700 119.600 -0.071 0.000 2.198 1 M HA 0.373 4.851 4.480 -0.002 0.000 0.315 1 M C -0.624 175.624 176.300 -0.086 0.000 1.134 1 M CA 0.600 55.844 55.300 -0.093 0.000 1.171 1 M CB 0.800 33.339 32.600 -0.102 0.000 1.413 1 M HN 0.320 nan 8.290 nan 0.000 0.467 2 S N 1.875 117.511 115.700 -0.106 0.000 2.543 2 S HA 0.666 5.134 4.470 -0.002 0.000 0.271 2 S C -1.209 173.356 174.600 -0.059 0.000 1.148 2 S CA -1.025 57.129 58.200 -0.077 0.000 0.914 2 S CB 1.806 64.911 63.200 -0.158 0.000 1.096 2 S HN 0.541 nan 8.310 nan 0.000 0.471 3 V N 1.263 121.196 119.914 0.031 0.000 2.680 3 V HA 0.937 5.056 4.120 -0.002 0.000 0.309 3 V C 0.453 176.626 176.094 0.131 0.000 1.052 3 V CA -0.389 61.932 62.300 0.036 0.000 0.908 3 V CB 1.972 33.816 31.823 0.036 0.000 1.001 3 V HN 1.150 nan 8.190 nan 0.000 0.431 4 G N 2.143 110.984 108.800 0.068 0.000 2.563 4 G HA2 0.778 4.737 3.960 -0.002 0.000 0.302 4 G HA3 0.778 4.737 3.960 -0.002 0.000 0.302 4 G C -1.767 173.208 174.900 0.125 0.000 1.301 4 G CA -0.442 44.769 45.100 0.185 0.000 0.965 4 G HN 0.350 nan 8.290 nan 0.000 0.480 5 F N 0.357 120.440 119.950 0.223 0.000 2.507 5 F HA 0.500 5.025 4.527 -0.002 0.000 0.325 5 F C 0.302 176.188 175.800 0.144 0.000 1.116 5 F CA -0.801 57.336 58.000 0.228 0.000 0.930 5 F CB 2.324 41.431 39.000 0.179 0.000 1.146 5 F HN 0.160 nan 8.300 nan 0.000 0.447 6 I N 3.221 123.982 120.570 0.318 0.000 2.312 6 I HA 0.545 4.713 4.170 -0.002 0.000 0.291 6 I C 0.495 176.715 176.117 0.171 0.000 1.031 6 I CA 0.029 61.448 61.300 0.199 0.000 1.293 6 I CB 0.338 38.425 38.000 0.146 0.000 1.403 6 I HN 0.805 nan 8.210 nan 0.000 0.484 7 G N 4.146 113.021 108.800 0.126 0.000 2.777 7 G HA2 0.083 4.041 3.960 -0.002 0.000 0.686 7 G HA3 0.083 4.041 3.960 -0.002 0.000 0.686 7 G C -0.298 174.641 174.900 0.066 0.000 1.177 7 G CA -0.359 44.788 45.100 0.078 0.000 0.775 7 G HN 0.900 nan 8.290 nan 0.000 0.613 8 A N 1.017 123.846 122.820 0.015 0.000 3.474 8 A HA 1.183 5.502 4.320 -0.002 0.000 0.159 8 A C 1.819 179.378 177.584 -0.042 0.000 1.939 8 A CA 1.256 53.273 52.037 -0.032 0.000 1.265 8 A CB -0.130 18.846 19.000 -0.040 0.000 1.818 8 A HN 3.138 nan 8.150 nan 0.000 0.767 9 G N -3.334 105.437 108.800 -0.049 0.000 2.515 9 G HA2 0.128 4.086 3.960 -0.002 0.000 0.686 9 G HA3 0.128 4.086 3.960 -0.002 0.000 0.686 9 G C -0.097 174.790 174.900 -0.023 0.000 1.274 9 G CA 0.351 45.428 45.100 -0.038 0.000 0.874 9 G HN 0.629 nan 8.290 nan 0.000 0.631 10 Q N -0.551 119.246 119.800 -0.006 0.000 1.956 10 Q HA -0.069 4.270 4.340 -0.002 0.000 0.208 10 Q C 2.811 178.825 176.000 0.023 0.000 0.998 10 Q CA 2.207 58.033 55.803 0.039 0.000 0.855 10 Q CB -0.393 28.361 28.738 0.027 0.000 0.928 10 Q HN 0.829 nan 8.270 nan 0.000 0.418 11 L N 0.027 121.238 121.223 -0.020 0.000 2.351 11 L HA -0.145 4.194 4.340 -0.002 0.000 0.220 11 L C 1.701 178.485 176.870 -0.143 0.000 1.127 11 L CA 1.951 56.755 54.840 -0.059 0.000 0.786 11 L CB -1.209 40.835 42.059 -0.025 0.000 0.914 11 L HN 0.275 nan 8.230 nan 0.000 0.443 12 A N -1.201 121.516 122.820 -0.171 0.000 1.843 12 A HA -0.193 4.126 4.320 -0.002 0.000 0.213 12 A C 2.166 179.485 177.584 -0.440 0.000 1.202 12 A CA 1.156 52.931 52.037 -0.437 0.000 0.607 12 A CB -1.083 17.710 19.000 -0.345 0.000 0.847 12 A HN 0.410 nan 8.150 nan 0.000 0.445 13 F N 1.521 121.269 119.950 -0.337 0.000 2.154 13 F HA -0.147 4.379 4.527 -0.002 0.000 0.301 13 F C 2.337 177.991 175.800 -0.243 0.000 1.087 13 F CA 1.035 58.881 58.000 -0.256 0.000 1.274 13 F CB -0.583 38.318 39.000 -0.166 0.000 1.009 13 F HN 0.267 nan 8.300 nan 0.000 0.485 14 A N 0.959 123.592 122.820 -0.313 0.000 1.829 14 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 14 A C 2.261 179.543 177.584 -0.503 0.000 1.207 14 A CA 2.036 53.818 52.037 -0.426 0.000 0.622 14 A CB -1.400 17.469 19.000 -0.218 0.000 0.846 14 A HN 0.439 nan 8.150 nan 0.000 0.447 15 L N -0.483 120.451 121.223 -0.482 0.000 2.127 15 L HA -0.214 4.125 4.340 -0.002 0.000 0.211 15 L C 3.033 179.507 176.870 -0.660 0.000 1.089 15 L CA 1.117 55.527 54.840 -0.717 0.000 0.757 15 L CB -0.483 41.243 42.059 -0.555 0.000 0.899 15 L HN 0.482 nan 8.230 nan 0.000 0.434 16 A N -0.007 122.524 122.820 -0.482 0.000 1.865 16 A HA -0.307 4.012 4.320 -0.002 0.000 0.217 16 A C 2.409 179.868 177.584 -0.208 0.000 1.191 16 A CA 2.325 54.203 52.037 -0.265 0.000 0.623 16 A CB -0.494 18.319 19.000 -0.311 0.000 0.826 16 A HN 0.385 nan 8.150 nan 0.000 0.444 17 K N -0.937 119.215 120.400 -0.413 0.000 2.062 17 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 17 K C 2.054 178.492 176.600 -0.270 0.000 1.051 17 K CA 1.161 57.222 56.287 -0.376 0.000 0.941 17 K CB -0.532 31.556 32.500 -0.688 0.000 0.719 17 K HN 0.361 nan 8.250 nan 0.000 0.440 18 G N 0.521 109.103 108.800 -0.364 0.000 2.440 18 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 18 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 18 G C 1.325 176.166 174.900 -0.099 0.000 1.154 18 G CA 0.817 45.749 45.100 -0.280 0.000 0.767 18 G HN 0.316 nan 8.290 nan 0.000 0.552 19 F N 0.894 120.813 119.950 -0.051 0.000 2.146 19 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 19 F C 3.163 178.955 175.800 -0.014 0.000 1.096 19 F CA 1.001 58.992 58.000 -0.015 0.000 1.275 19 F CB -0.552 38.457 39.000 0.015 0.000 1.008 19 F HN 0.027 nan 8.300 nan 0.000 0.480 20 T N 0.430 115.078 114.554 0.156 0.000 2.624 20 T HA -0.314 4.034 4.350 -0.002 0.000 0.268 20 T C 2.198 176.924 174.700 0.043 0.000 1.041 20 T CA 1.620 63.765 62.100 0.075 0.000 1.159 20 T CB -0.684 68.192 68.868 0.013 0.000 0.863 20 T HN 0.353 nan 8.240 nan 0.000 0.434 21 A N 1.321 124.148 122.820 0.011 0.000 1.902 21 A HA 0.194 4.512 4.320 -0.002 0.000 0.217 21 A C 2.599 180.198 177.584 0.025 0.000 1.181 21 A CA 1.791 53.828 52.037 -0.000 0.000 0.623 21 A CB -1.052 17.927 19.000 -0.035 0.000 0.818 21 A HN 0.536 nan 8.150 nan 0.000 0.443 22 A N -1.788 121.066 122.820 0.056 0.000 2.121 22 A HA 0.322 4.641 4.320 -0.002 0.000 0.218 22 A C 1.996 179.614 177.584 0.055 0.000 1.154 22 A CA 1.538 53.616 52.037 0.067 0.000 0.679 22 A CB -1.032 18.038 19.000 0.116 0.000 0.795 22 A HN 1.979 nan 8.150 nan 0.000 0.458 23 G N -2.206 106.626 108.800 0.054 0.000 2.143 23 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.249 23 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.249 23 G C 0.903 175.825 174.900 0.036 0.000 0.981 23 G CA 0.573 45.694 45.100 0.036 0.000 0.665 23 G HN 0.670 nan 8.290 nan 0.000 0.528 24 V N -0.102 119.843 119.914 0.053 0.000 2.233 24 V HA 0.063 4.181 4.120 -0.002 0.000 0.247 24 V C 1.936 178.035 176.094 0.008 0.000 1.050 24 V CA 2.341 64.653 62.300 0.020 0.000 1.010 24 V CB -0.444 31.381 31.823 0.004 0.000 0.637 24 V HN 0.509 nan 8.190 nan 0.000 0.444 25 L N -2.152 119.093 121.223 0.036 0.000 2.171 25 L HA 0.819 5.157 4.340 -0.002 0.000 0.253 25 L C -0.193 176.713 176.870 0.060 0.000 1.054 25 L CA -0.641 54.228 54.840 0.049 0.000 0.927 25 L CB 1.427 43.525 42.059 0.065 0.000 1.513 25 L HN 0.123 nan 8.230 nan 0.000 0.471 26 A N -0.585 122.287 122.820 0.087 0.000 2.299 26 A HA 0.738 5.057 4.320 -0.002 0.000 0.332 26 A C 0.686 178.308 177.584 0.062 0.000 1.131 26 A CA 0.207 52.249 52.037 0.009 0.000 0.844 26 A CB 1.235 20.183 19.000 -0.087 0.000 1.251 26 A HN 0.821 nan 8.150 nan 0.000 0.486 27 A N 0.011 122.818 122.820 -0.022 0.000 1.877 27 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 27 A C 1.502 179.178 177.584 0.153 0.000 1.186 27 A CA 1.789 53.856 52.037 0.050 0.000 0.620 27 A CB -1.388 17.615 19.000 0.005 0.000 0.822 27 A HN 1.120 nan 8.150 nan 0.000 0.443 28 H N -2.727 116.386 119.070 0.073 0.000 2.832 28 H HA 0.310 4.864 4.556 -0.002 0.000 0.297 28 H C 0.218 175.616 175.328 0.117 0.000 1.103 28 H CA 0.241 56.338 56.048 0.080 0.000 1.201 28 H CB 0.075 29.875 29.762 0.063 0.000 1.291 28 H HN 0.136 nan 8.280 nan 0.000 0.614 29 K N 1.259 121.871 120.400 0.354 0.000 2.589 29 K HA 0.286 4.605 4.320 -0.002 0.000 0.198 29 K C -0.619 176.151 176.600 0.283 0.000 1.114 29 K CA -0.108 56.351 56.287 0.287 0.000 1.070 29 K CB 1.007 33.652 32.500 0.242 0.000 0.860 29 K HN 0.385 nan 8.250 nan 0.000 0.536 30 I N 0.999 121.731 120.570 0.271 0.000 2.569 30 I HA 0.416 4.584 4.170 -0.002 0.000 0.296 30 I C -0.682 175.558 176.117 0.204 0.000 1.028 30 I CA -1.135 60.333 61.300 0.279 0.000 1.082 30 I CB 2.000 40.181 38.000 0.302 0.000 1.264 30 I HN -0.151 nan 8.210 nan 0.000 0.429 31 M N 5.056 124.800 119.600 0.241 0.000 2.393 31 M HA 0.763 5.241 4.480 -0.002 0.000 0.316 31 M C -1.235 175.205 176.300 0.233 0.000 1.087 31 M CA -0.158 55.212 55.300 0.117 0.000 0.937 31 M CB 1.950 34.582 32.600 0.054 0.000 1.668 31 M HN 0.678 nan 8.290 nan 0.000 0.438 32 A N 2.642 125.545 122.820 0.138 0.000 2.398 32 A HA 0.773 5.091 4.320 -0.002 0.000 0.301 32 A C -1.124 176.508 177.584 0.080 0.000 1.041 32 A CA -0.718 51.408 52.037 0.149 0.000 0.711 32 A CB 1.250 20.299 19.000 0.083 0.000 1.240 32 A HN 0.699 nan 8.150 nan 0.000 0.420 33 S N 1.967 117.725 115.700 0.098 0.000 2.439 33 S HA 0.372 4.841 4.470 -0.002 0.000 0.282 33 S C 0.562 175.184 174.600 0.037 0.000 1.170 33 S CA -0.137 58.101 58.200 0.063 0.000 1.054 33 S CB 0.591 63.843 63.200 0.087 0.000 0.956 33 S HN 1.067 nan 8.310 nan 0.000 0.490 34 S N 3.479 119.182 115.700 0.005 0.000 3.170 34 S HA 0.252 4.720 4.470 -0.002 0.000 0.257 34 S C -1.669 172.930 174.600 -0.001 0.000 1.284 34 S CA -1.236 56.960 58.200 -0.007 0.000 0.973 34 S CB 0.310 63.492 63.200 -0.028 0.000 1.330 34 S HN 0.461 nan 8.310 nan 0.000 0.493 35 P HA 0.039 nan 4.420 nan 0.000 0.225 35 P C -0.104 177.202 177.300 0.010 0.000 1.148 35 P CA 1.028 64.141 63.100 0.022 0.000 0.779 35 P CB 0.137 31.855 31.700 0.030 0.000 0.780 36 D N -1.474 118.924 120.400 -0.002 0.000 2.958 36 D HA 0.414 5.052 4.640 -0.002 0.000 0.306 36 D C -0.131 176.156 176.300 -0.021 0.000 1.226 36 D CA -0.440 53.554 54.000 -0.010 0.000 1.032 36 D CB 1.107 41.901 40.800 -0.010 0.000 1.400 36 D HN -0.200 nan 8.370 nan 0.000 0.587 37 M N 2.283 121.868 119.600 -0.026 0.000 2.297 37 M HA 0.078 4.557 4.480 -0.002 0.000 0.241 37 M C -1.756 174.520 176.300 -0.041 0.000 1.106 37 M CA -0.530 54.749 55.300 -0.035 0.000 0.809 37 M CB 1.229 33.809 32.600 -0.033 0.000 2.236 37 M HN 0.232 nan 8.290 nan 0.000 0.362 38 D N 3.403 123.773 120.400 -0.050 0.000 2.380 38 D HA 0.232 4.871 4.640 -0.002 0.000 0.230 38 D C 1.126 177.379 176.300 -0.079 0.000 1.154 38 D CA -0.447 53.518 54.000 -0.058 0.000 0.859 38 D CB 1.122 41.888 40.800 -0.057 0.000 1.045 38 D HN 0.503 nan 8.370 nan 0.000 0.495 39 L N 2.439 123.619 121.223 -0.073 0.000 2.173 39 L HA -0.435 3.904 4.340 -0.002 0.000 0.239 39 L C 2.542 179.336 176.870 -0.126 0.000 1.123 39 L CA 2.461 57.250 54.840 -0.086 0.000 0.847 39 L CB -1.400 40.614 42.059 -0.075 0.000 0.940 39 L HN 0.559 nan 8.230 nan 0.000 0.450 40 A N -0.235 122.504 122.820 -0.136 0.000 2.200 40 A HA -0.302 4.016 4.320 -0.002 0.000 0.210 40 A C 2.188 179.605 177.584 -0.278 0.000 1.266 40 A CA 3.173 55.093 52.037 -0.197 0.000 0.839 40 A CB -1.404 17.501 19.000 -0.158 0.000 0.813 40 A HN 0.513 nan 8.150 nan 0.000 0.520 41 T N -0.585 113.828 114.554 -0.235 0.000 2.523 41 T HA -0.091 4.257 4.350 -0.002 0.000 0.253 41 T C 1.921 176.513 174.700 -0.180 0.000 1.139 41 T CA 1.978 63.933 62.100 -0.242 0.000 1.230 41 T CB -0.992 67.795 68.868 -0.135 0.000 0.871 41 T HN 0.227 nan 8.240 nan 0.000 0.396 42 V N 1.598 121.444 119.914 -0.113 0.000 2.242 42 V HA -0.265 3.854 4.120 -0.002 0.000 0.257 42 V C 2.768 178.812 176.094 -0.083 0.000 1.073 42 V CA 2.499 64.750 62.300 -0.081 0.000 1.058 42 V CB -1.165 30.621 31.823 -0.062 0.000 0.664 42 V HN 0.651 nan 8.190 nan 0.000 0.451 43 S N -0.488 115.154 115.700 -0.095 0.000 2.383 43 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 43 S C 2.079 176.620 174.600 -0.097 0.000 1.026 43 S CA 1.537 59.687 58.200 -0.084 0.000 0.981 43 S CB -0.329 62.823 63.200 -0.080 0.000 0.818 43 S HN 0.658 nan 8.310 nan 0.000 0.472 44 A N 1.934 124.657 122.820 -0.162 0.000 1.865 44 A HA -0.010 4.308 4.320 -0.002 0.000 0.217 44 A C 2.217 179.756 177.584 -0.075 0.000 1.191 44 A CA 1.765 53.691 52.037 -0.184 0.000 0.623 44 A CB -1.134 17.600 19.000 -0.443 0.000 0.826 44 A HN 0.580 nan 8.150 nan 0.000 0.444 45 L N -0.937 120.253 121.223 -0.054 0.000 1.978 45 L HA -0.313 4.026 4.340 -0.002 0.000 0.218 45 L C 2.805 179.690 176.870 0.025 0.000 1.075 45 L CA 2.092 56.958 54.840 0.043 0.000 0.767 45 L CB -0.655 41.420 42.059 0.026 0.000 0.890 45 L HN 0.366 nan 8.230 nan 0.000 0.434 46 R N 0.166 120.664 120.500 -0.005 0.000 2.165 46 R HA -0.269 4.069 4.340 -0.002 0.000 0.254 46 R C 2.295 178.601 176.300 0.009 0.000 1.153 46 R CA 2.136 58.235 56.100 -0.001 0.000 0.971 46 R CB -0.477 29.813 30.300 -0.017 0.000 0.878 46 R HN 0.501 nan 8.270 nan 0.000 0.449 47 K N 0.163 120.565 120.400 0.004 0.000 2.007 47 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 47 K C 2.150 178.769 176.600 0.031 0.000 1.047 47 K CA 1.330 57.623 56.287 0.011 0.000 0.937 47 K CB -0.243 32.257 32.500 -0.000 0.000 0.718 47 K HN 0.129 nan 8.250 nan 0.000 0.438 48 M N -0.073 119.560 119.600 0.055 0.000 2.143 48 M HA -0.218 4.261 4.480 -0.002 0.000 0.258 48 M C 0.931 177.261 176.300 0.050 0.000 1.071 48 M CA 2.324 57.666 55.300 0.071 0.000 1.088 48 M CB -0.010 32.660 32.600 0.117 0.000 1.360 48 M HN 0.493 nan 8.290 nan 0.000 0.404 49 G N -1.147 107.684 108.800 0.051 0.000 2.273 49 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.162 49 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.162 49 G C -0.010 174.936 174.900 0.077 0.000 1.006 49 G CA -0.039 45.094 45.100 0.055 0.000 0.704 49 G HN 0.388 nan 8.290 nan 0.000 0.487 50 V N 1.011 120.969 119.914 0.075 0.000 3.287 50 V HA 0.369 4.487 4.120 -0.002 0.000 0.306 50 V C 0.682 176.811 176.094 0.059 0.000 1.103 50 V CA 0.390 62.742 62.300 0.086 0.000 1.159 50 V CB 1.273 33.143 31.823 0.078 0.000 1.036 50 V HN 0.253 nan 8.190 nan 0.000 0.487 51 K N 4.630 125.058 120.400 0.046 0.000 2.265 51 K HA 0.538 4.857 4.320 -0.002 0.000 0.267 51 K C -1.224 175.359 176.600 -0.028 0.000 0.994 51 K CA -0.296 55.982 56.287 -0.015 0.000 0.860 51 K CB 1.186 33.633 32.500 -0.087 0.000 1.099 51 K HN 0.451 nan 8.250 nan 0.000 0.448 52 L N 2.527 123.731 121.223 -0.031 0.000 2.313 52 L HA 0.442 4.781 4.340 -0.002 0.000 0.283 52 L C -0.298 176.534 176.870 -0.063 0.000 1.013 52 L CA -0.559 54.261 54.840 -0.034 0.000 0.816 52 L CB 1.958 43.999 42.059 -0.029 0.000 1.236 52 L HN 0.548 nan 8.230 nan 0.000 0.419 53 T N 3.206 117.721 114.554 -0.064 0.000 2.937 53 T HA 0.277 4.625 4.350 -0.002 0.000 0.297 53 T C -1.881 172.740 174.700 -0.132 0.000 0.991 53 T CA -0.932 61.097 62.100 -0.117 0.000 0.990 53 T CB 2.312 71.140 68.868 -0.066 0.000 0.991 53 T HN 0.385 nan 8.240 nan 0.000 0.440 54 P HA -0.109 nan 4.420 nan 0.000 0.220 54 P C 0.037 177.297 177.300 -0.065 0.000 1.148 54 P CA 0.852 63.848 63.100 -0.173 0.000 0.803 54 P CB 0.023 31.584 31.700 -0.231 0.000 0.782 55 H N 0.835 119.920 119.070 0.025 0.000 2.800 55 H HA 0.181 4.736 4.556 -0.002 0.000 0.291 55 H C 1.400 176.750 175.328 0.036 0.000 1.076 55 H CA -0.369 55.697 56.048 0.029 0.000 1.452 55 H CB 0.036 29.812 29.762 0.024 0.000 1.461 55 H HN 0.100 nan 8.280 nan 0.000 0.488 56 N N 2.967 121.758 118.700 0.152 0.000 2.166 56 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 56 N C 1.472 177.039 175.510 0.096 0.000 1.019 56 N CA 0.825 53.940 53.050 0.108 0.000 0.856 56 N CB 0.285 38.826 38.487 0.091 0.000 0.993 56 N HN 0.514 nan 8.380 nan 0.000 0.426 57 K N 1.447 121.898 120.400 0.085 0.000 2.032 57 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 57 K C 1.861 178.513 176.600 0.087 0.000 1.048 57 K CA 1.061 57.383 56.287 0.059 0.000 0.927 57 K CB -0.123 32.396 32.500 0.032 0.000 0.712 57 K HN 0.284 nan 8.250 nan 0.000 0.441 58 E N 0.268 120.534 120.200 0.109 0.000 2.114 58 E HA -0.227 4.122 4.350 -0.002 0.000 0.199 58 E C 2.058 178.743 176.600 0.141 0.000 1.008 58 E CA 1.786 58.258 56.400 0.120 0.000 0.810 58 E CB -0.280 29.491 29.700 0.118 0.000 0.739 58 E HN 0.346 nan 8.360 nan 0.000 0.456 59 T N 1.181 115.809 114.554 0.124 0.000 2.555 59 T HA -0.193 4.156 4.350 -0.002 0.000 0.264 59 T C 2.151 176.970 174.700 0.198 0.000 1.083 59 T CA 1.984 64.172 62.100 0.147 0.000 1.179 59 T CB -0.568 68.382 68.868 0.137 0.000 0.863 59 T HN 0.001 nan 8.240 nan 0.000 0.412 60 V N 2.168 122.185 119.914 0.173 0.000 2.277 60 V HA -0.326 3.793 4.120 -0.002 0.000 0.255 60 V C 2.484 178.787 176.094 0.348 0.000 1.074 60 V CA 2.177 64.625 62.300 0.247 0.000 1.058 60 V CB -1.017 30.848 31.823 0.070 0.000 0.656 60 V HN 0.624 nan 8.190 nan 0.000 0.449 61 Q N -1.242 118.682 119.800 0.206 0.000 2.436 61 Q HA -0.118 4.221 4.340 -0.002 0.000 0.209 61 Q C 1.969 178.065 176.000 0.160 0.000 0.965 61 Q CA 1.017 56.927 55.803 0.180 0.000 0.910 61 Q CB -0.179 28.631 28.738 0.121 0.000 0.980 61 Q HN 0.726 nan 8.270 nan 0.000 0.491 62 H N 0.484 119.600 119.070 0.077 0.000 2.549 62 H HA 0.182 4.737 4.556 -0.002 0.000 0.279 62 H C -0.421 174.903 175.328 -0.006 0.000 1.018 62 H CA 0.209 56.279 56.048 0.035 0.000 1.175 62 H CB 0.708 30.501 29.762 0.051 0.000 1.485 62 H HN 0.150 nan 8.280 nan 0.000 0.543 63 S N -0.338 115.370 115.700 0.014 0.000 2.557 63 S HA 0.237 4.705 4.470 -0.002 0.000 0.291 63 S C -0.164 174.146 174.600 -0.484 0.000 1.116 63 S CA -0.892 57.228 58.200 -0.133 0.000 0.992 63 S CB 2.161 65.344 63.200 -0.028 0.000 1.028 63 S HN -0.049 nan 8.310 nan 0.000 0.484 64 D N 1.502 121.665 120.400 -0.396 0.000 2.183 64 D HA 0.062 4.701 4.640 -0.002 0.000 0.205 64 D C 0.746 176.792 176.300 -0.424 0.000 0.962 64 D CA 0.965 54.698 54.000 -0.445 0.000 0.849 64 D CB 0.147 40.792 40.800 -0.257 0.000 0.978 64 D HN 0.485 nan 8.370 nan 0.000 0.488 65 V N 0.995 120.712 119.914 -0.329 0.000 2.448 65 V HA 0.580 4.698 4.120 -0.002 0.000 0.295 65 V C -1.477 174.389 176.094 -0.380 0.000 1.025 65 V CA -0.885 61.203 62.300 -0.353 0.000 0.859 65 V CB 1.642 33.254 31.823 -0.352 0.000 0.988 65 V HN -0.008 nan 8.190 nan 0.000 0.431 66 L N 6.818 127.795 121.223 -0.411 0.000 2.386 66 L HA 0.765 5.104 4.340 -0.002 0.000 0.271 66 L C -1.411 175.166 176.870 -0.489 0.000 0.993 66 L CA -0.113 54.540 54.840 -0.310 0.000 0.819 66 L CB 1.909 43.941 42.059 -0.046 0.000 1.294 66 L HN 0.620 nan 8.230 nan 0.000 0.414 67 F N 4.388 124.210 119.950 -0.214 0.000 2.425 67 F HA 0.501 5.027 4.527 -0.003 0.000 0.331 67 F C 0.166 176.007 175.800 0.069 0.000 1.085 67 F CA -0.622 57.323 58.000 -0.092 0.000 1.028 67 F CB 1.473 40.364 39.000 -0.182 0.000 1.177 67 F HN 0.246 nan 8.300 nan 0.000 0.487 68 L N 2.991 124.363 121.223 0.249 0.000 2.843 68 L HA 0.387 4.726 4.340 -0.002 0.000 0.234 68 L C 0.575 177.569 176.870 0.206 0.000 1.264 68 L CA -0.514 54.439 54.840 0.188 0.000 1.052 68 L CB 0.129 42.253 42.059 0.107 0.000 1.372 68 L HN 0.757 nan 8.230 nan 0.000 0.466 69 A N 1.408 124.395 122.820 0.278 0.000 2.626 69 A HA 0.364 4.683 4.320 -0.002 0.000 0.238 69 A C 0.369 178.016 177.584 0.105 0.000 1.641 69 A CA 0.127 52.286 52.037 0.203 0.000 1.449 69 A CB -0.606 18.526 19.000 0.220 0.000 0.888 69 A HN 0.308 nan 8.150 nan 0.000 0.628 70 V N 0.581 120.542 119.914 0.079 0.000 2.555 70 V HA 0.191 4.309 4.120 -0.002 0.000 0.302 70 V C 0.215 176.288 176.094 -0.035 0.000 1.038 70 V CA -1.305 61.009 62.300 0.023 0.000 0.887 70 V CB 1.756 33.600 31.823 0.035 0.000 0.991 70 V HN 0.639 nan 8.190 nan 0.000 0.434 71 K N 4.221 124.555 120.400 -0.110 0.000 2.578 71 K HA -0.076 4.242 4.320 -0.002 0.000 0.279 71 K C -1.739 174.724 176.600 -0.228 0.000 0.983 71 K CA -0.462 55.685 56.287 -0.235 0.000 1.078 71 K CB 0.065 32.305 32.500 -0.434 0.000 0.852 71 K HN 0.378 nan 8.250 nan 0.000 0.490 72 P HA -0.225 nan 4.420 nan 0.000 0.218 72 P C 0.602 177.894 177.300 -0.014 0.000 1.147 72 P CA 1.587 64.644 63.100 -0.071 0.000 0.827 72 P CB -0.013 31.660 31.700 -0.045 0.000 0.778 73 H N -2.842 116.212 119.070 -0.027 0.000 2.553 73 H HA 0.196 4.751 4.556 -0.002 0.000 0.265 73 H C 1.504 176.745 175.328 -0.146 0.000 0.964 73 H CA 0.199 56.219 56.048 -0.048 0.000 1.156 73 H CB -1.327 28.400 29.762 -0.059 0.000 1.411 73 H HN 0.162 nan 8.280 nan 0.000 0.558 74 I N -0.025 120.608 120.570 0.106 0.000 2.867 74 I HA -0.027 4.142 4.170 -0.002 0.000 0.265 74 I C 1.982 178.127 176.117 0.047 0.000 1.162 74 I CA 0.231 61.489 61.300 -0.071 0.000 1.471 74 I CB -0.014 37.946 38.000 -0.067 0.000 1.123 74 I HN 0.135 nan 8.210 nan 0.000 0.440 75 I N 1.890 122.506 120.570 0.077 0.000 2.091 75 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 75 I C -0.357 175.875 176.117 0.192 0.000 1.046 75 I CA 2.255 63.623 61.300 0.113 0.000 1.306 75 I CB -1.791 36.262 38.000 0.087 0.000 1.018 75 I HN 0.130 nan 8.210 nan 0.000 0.404 76 P HA -0.215 nan 4.420 nan 0.000 0.219 76 P C 1.292 178.835 177.300 0.405 0.000 1.151 76 P CA 1.741 65.023 63.100 0.304 0.000 0.850 76 P CB -0.052 31.856 31.700 0.347 0.000 0.784 77 F N -1.301 118.688 119.950 0.066 0.000 2.049 77 F HA -0.005 4.520 4.527 -0.002 0.000 0.288 77 F C 2.457 178.284 175.800 0.045 0.000 1.141 77 F CA 0.341 58.375 58.000 0.056 0.000 1.165 77 F CB -1.645 37.390 39.000 0.059 0.000 1.012 77 F HN -0.229 nan 8.300 nan 0.000 0.475 78 I N 0.099 120.852 120.570 0.306 0.000 2.121 78 I HA -0.366 3.803 4.170 -0.002 0.000 0.243 78 I C 2.445 178.613 176.117 0.084 0.000 1.047 78 I CA 1.196 62.589 61.300 0.155 0.000 1.308 78 I CB -0.804 37.269 38.000 0.123 0.000 1.015 78 I HN 0.133 nan 8.210 nan 0.000 0.410 79 L N 0.561 121.841 121.223 0.095 0.000 2.211 79 L HA -0.273 4.065 4.340 -0.002 0.000 0.216 79 L C 1.871 178.741 176.870 -0.000 0.000 1.092 79 L CA 1.914 56.781 54.840 0.045 0.000 0.767 79 L CB -0.999 41.110 42.059 0.083 0.000 0.894 79 L HN 0.302 nan 8.230 nan 0.000 0.437 80 D N -1.116 119.309 120.400 0.043 0.000 2.196 80 D HA -0.166 4.473 4.640 -0.002 0.000 0.228 80 D C 1.725 177.995 176.300 -0.051 0.000 1.028 80 D CA 0.933 54.963 54.000 0.051 0.000 0.924 80 D CB -0.257 40.595 40.800 0.087 0.000 1.025 80 D HN 0.372 nan 8.370 nan 0.000 0.438 81 E N 0.388 120.591 120.200 0.004 0.000 2.444 81 E HA -0.249 4.099 4.350 -0.002 0.000 0.222 81 E C 1.590 178.140 176.600 -0.084 0.000 1.110 81 E CA 1.284 57.678 56.400 -0.009 0.000 0.873 81 E CB -0.094 29.625 29.700 0.031 0.000 0.749 81 E HN 0.365 nan 8.360 nan 0.000 0.478 82 I N -1.753 118.714 120.570 -0.171 0.000 4.456 82 I HA 0.124 4.292 4.170 -0.002 0.000 0.329 82 I C 2.198 178.034 176.117 -0.468 0.000 1.313 82 I CA 0.386 61.544 61.300 -0.237 0.000 1.205 82 I CB 0.297 38.214 38.000 -0.139 0.000 1.179 82 I HN 0.109 nan 8.210 nan 0.000 0.419 83 G N 1.608 109.946 108.800 -0.770 0.000 2.532 83 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.222 83 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.222 83 G C 1.705 175.743 174.900 -1.438 0.000 1.102 83 G CA 1.185 45.521 45.100 -1.274 0.000 0.742 83 G HN 0.469 nan 8.290 nan 0.000 0.577 84 A N 0.680 122.818 122.820 -1.136 0.000 1.930 84 A HA 0.042 4.361 4.320 -0.002 0.000 0.215 84 A C 1.925 179.414 177.584 -0.158 0.000 1.176 84 A CA 1.621 53.501 52.037 -0.262 0.000 0.632 84 A CB -0.079 18.941 19.000 0.033 0.000 0.819 84 A HN 0.314 nan 8.150 nan 0.000 0.445 85 D N -0.584 119.683 120.400 -0.222 0.000 2.340 85 D HA 0.111 4.750 4.640 -0.002 0.000 0.220 85 D C 0.524 176.657 176.300 -0.278 0.000 1.039 85 D CA -0.019 53.875 54.000 -0.177 0.000 0.866 85 D CB 0.131 40.850 40.800 -0.134 0.000 0.913 85 D HN 0.458 nan 8.370 nan 0.000 0.523 86 I N 1.647 122.022 120.570 -0.325 0.000 2.588 86 I HA -0.036 4.133 4.170 -0.002 0.000 0.283 86 I C 0.645 176.590 176.117 -0.286 0.000 1.119 86 I CA 0.157 61.212 61.300 -0.408 0.000 1.419 86 I CB 0.837 38.666 38.000 -0.284 0.000 1.394 86 I HN -0.136 nan 8.210 nan 0.000 0.562 87 E N 4.969 124.979 120.200 -0.316 0.000 2.875 87 E HA 0.192 4.540 4.350 -0.002 0.000 0.208 87 E C -0.117 176.483 176.600 -0.001 0.000 0.712 87 E CA -0.673 55.677 56.400 -0.083 0.000 1.321 87 E CB 0.352 30.055 29.700 0.006 0.000 1.796 87 E HN 0.594 nan 8.360 nan 0.000 0.410 88 D N 0.540 120.965 120.400 0.041 0.000 2.232 88 D HA -0.043 4.595 4.640 -0.002 0.000 0.220 88 D C 1.987 178.314 176.300 0.044 0.000 0.982 88 D CA 0.843 54.860 54.000 0.029 0.000 0.892 88 D CB -0.195 40.611 40.800 0.011 0.000 1.040 88 D HN 0.334 nan 8.370 nan 0.000 0.463 89 R N 0.828 121.355 120.500 0.046 0.000 2.122 89 R HA -0.164 4.174 4.340 -0.002 0.000 0.236 89 R C 0.494 176.796 176.300 0.004 0.000 1.129 89 R CA 0.957 57.057 56.100 -0.000 0.000 0.925 89 R CB -1.754 28.522 30.300 -0.041 0.000 0.850 89 R HN 0.183 nan 8.270 nan 0.000 0.431 90 H N 1.111 120.137 119.070 -0.072 0.000 3.146 90 H HA -0.095 4.460 4.556 -0.002 0.000 0.269 90 H C -0.235 175.031 175.328 -0.103 0.000 0.847 90 H CA 1.225 57.218 56.048 -0.090 0.000 1.422 90 H CB -0.103 29.612 29.762 -0.079 0.000 1.274 90 H HN 0.253 nan 8.280 nan 0.000 0.534 91 I N 3.776 124.300 120.570 -0.076 0.000 2.441 91 I HA 0.232 4.400 4.170 -0.002 0.000 0.295 91 I C -0.300 175.728 176.117 -0.149 0.000 0.994 91 I CA -0.960 60.272 61.300 -0.113 0.000 1.144 91 I CB 1.937 39.828 38.000 -0.180 0.000 1.314 91 I HN 0.219 nan 8.210 nan 0.000 0.445 92 V N 6.554 126.394 119.914 -0.122 0.000 2.284 92 V HA 0.209 4.328 4.120 -0.002 0.000 0.274 92 V C 0.024 176.025 176.094 -0.156 0.000 1.023 92 V CA -0.682 61.537 62.300 -0.135 0.000 0.808 92 V CB 1.203 32.990 31.823 -0.060 0.000 1.035 92 V HN 0.501 nan 8.190 nan 0.000 0.445 93 V N 2.091 121.843 119.914 -0.270 0.000 2.439 93 V HA 0.815 4.934 4.120 -0.002 0.000 0.282 93 V C 0.181 176.228 176.094 -0.078 0.000 1.039 93 V CA -0.232 61.956 62.300 -0.188 0.000 0.913 93 V CB 1.501 33.146 31.823 -0.297 0.000 0.983 93 V HN 0.672 nan 8.190 nan 0.000 0.460 94 S N 3.279 118.991 115.700 0.021 0.000 2.521 94 S HA 0.735 5.204 4.470 -0.002 0.000 0.295 94 S C -0.655 174.010 174.600 0.107 0.000 1.098 94 S CA -0.445 57.798 58.200 0.071 0.000 0.999 94 S CB 1.003 64.232 63.200 0.048 0.000 1.034 94 S HN 1.063 nan 8.310 nan 0.000 0.483 95 c N 3.415 122.097 118.600 0.137 0.000 2.482 95 c HA 1.028 5.597 4.570 -0.002 0.000 0.317 95 c C -0.073 174.068 174.090 0.086 0.000 1.197 95 c CA -0.613 55.788 56.329 0.120 0.000 1.432 95 c CB -0.070 42.535 42.510 0.157 0.000 2.062 95 c HN 1.175 nan 8.230 nan 0.000 0.471 96 A N 1.714 124.568 122.820 0.057 0.000 2.581 96 A HA 0.709 5.028 4.320 -0.002 0.000 0.309 96 A C -0.463 177.134 177.584 0.023 0.000 1.022 96 A CA 0.131 52.185 52.037 0.029 0.000 0.833 96 A CB -0.388 18.627 19.000 0.024 0.000 1.208 96 A HN 2.288 nan 8.150 nan 0.000 0.388 97 A N 1.065 123.890 122.820 0.009 0.000 2.587 97 A HA 0.528 4.847 4.320 -0.002 0.000 0.233 97 A C 2.008 179.603 177.584 0.018 0.000 1.049 97 A CA 1.839 53.882 52.037 0.011 0.000 0.754 97 A CB -0.571 18.430 19.000 0.001 0.000 0.977 97 A HN 3.011 nan 8.150 nan 0.000 0.509 98 G N 0.886 109.700 108.800 0.023 0.000 5.266 98 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.262 98 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.262 98 G C 0.694 175.614 174.900 0.033 0.000 1.359 98 G CA 0.547 45.663 45.100 0.027 0.000 0.955 98 G HN 2.020 nan 8.290 nan 0.000 0.754 99 V N 3.608 123.544 119.914 0.037 0.000 3.145 99 V HA -0.021 4.097 4.120 -0.002 0.000 0.276 99 V C 1.481 177.599 176.094 0.040 0.000 1.055 99 V CA 1.497 63.823 62.300 0.043 0.000 1.199 99 V CB -1.484 30.366 31.823 0.046 0.000 0.758 99 V HN 0.838 nan 8.190 nan 0.000 0.418 100 T N 5.829 120.406 114.554 0.037 0.000 2.795 100 T HA 0.256 4.605 4.350 -0.002 0.000 0.314 100 T C 1.410 176.126 174.700 0.028 0.000 1.069 100 T CA -0.318 61.800 62.100 0.030 0.000 1.071 100 T CB 1.207 70.092 68.868 0.027 0.000 0.988 100 T HN 0.420 nan 8.240 nan 0.000 0.543 101 I N 0.514 121.095 120.570 0.019 0.000 2.235 101 I HA -0.153 4.016 4.170 -0.002 0.000 0.241 101 I C 2.826 178.946 176.117 0.005 0.000 1.085 101 I CA 1.051 62.356 61.300 0.009 0.000 1.378 101 I CB -0.423 37.574 38.000 -0.005 0.000 1.076 101 I HN 0.789 nan 8.210 nan 0.000 0.415 102 S N 0.961 116.662 115.700 0.001 0.000 2.389 102 S HA -0.329 4.139 4.470 -0.002 0.000 0.229 102 S C 2.316 176.928 174.600 0.021 0.000 1.048 102 S CA 2.975 61.176 58.200 0.003 0.000 1.117 102 S CB -0.714 62.490 63.200 0.006 0.000 1.020 102 S HN 0.637 nan 8.310 nan 0.000 0.430 103 S N 1.890 117.607 115.700 0.029 0.000 2.369 103 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 103 S C 1.922 176.552 174.600 0.051 0.000 1.043 103 S CA 1.843 60.068 58.200 0.042 0.000 1.074 103 S CB -1.290 61.937 63.200 0.045 0.000 0.962 103 S HN 0.641 nan 8.310 nan 0.000 0.433 104 I N 2.185 122.783 120.570 0.047 0.000 2.423 104 I HA -0.204 3.965 4.170 -0.002 0.000 0.254 104 I C 2.783 178.935 176.117 0.059 0.000 1.151 104 I CA 1.690 63.021 61.300 0.052 0.000 1.421 104 I CB -0.450 37.574 38.000 0.040 0.000 1.079 104 I HN 0.512 nan 8.210 nan 0.000 0.431 105 E N 0.996 121.227 120.200 0.052 0.000 2.021 105 E HA -0.131 4.218 4.350 -0.002 0.000 0.189 105 E C 1.125 177.781 176.600 0.094 0.000 0.980 105 E CA 0.604 57.047 56.400 0.072 0.000 0.803 105 E CB -0.066 29.658 29.700 0.041 0.000 0.766 105 E HN 0.390 nan 8.360 nan 0.000 0.449 106 K N 1.165 121.608 120.400 0.073 0.000 3.386 106 K HA -0.048 4.271 4.320 -0.002 0.000 0.290 106 K C 0.650 177.299 176.600 0.083 0.000 0.745 106 K CA 0.384 56.712 56.287 0.069 0.000 1.009 106 K CB 0.121 32.651 32.500 0.049 0.000 1.031 106 K HN -0.029 nan 8.250 nan 0.000 0.406 107 K N -0.657 119.817 120.400 0.123 0.000 3.080 107 K HA 0.147 4.466 4.320 -0.002 0.000 0.200 107 K C 1.436 178.228 176.600 0.320 0.000 1.741 107 K CA 0.086 56.479 56.287 0.177 0.000 1.386 107 K CB 0.016 32.606 32.500 0.150 0.000 2.059 107 K HN 0.065 nan 8.250 nan 0.000 0.612 108 L N 1.931 123.311 121.223 0.262 0.000 2.376 108 L HA -0.018 4.320 4.340 -0.002 0.000 0.219 108 L C 1.892 178.960 176.870 0.330 0.000 1.133 108 L CA 0.722 55.758 54.840 0.328 0.000 0.816 108 L CB -0.255 41.883 42.059 0.132 0.000 0.933 108 L HN 0.070 nan 8.230 nan 0.000 0.449 109 S N 0.652 116.473 115.700 0.201 0.000 2.382 109 S HA -0.143 4.326 4.470 -0.002 0.000 0.228 109 S C 1.885 176.512 174.600 0.045 0.000 1.027 109 S CA 1.163 59.433 58.200 0.116 0.000 0.991 109 S CB -0.225 63.026 63.200 0.084 0.000 0.823 109 S HN 0.498 nan 8.310 nan 0.000 0.469 110 A N 0.229 123.044 122.820 -0.009 0.000 2.215 110 A HA 0.389 4.708 4.320 -0.002 0.000 0.208 110 A C 0.145 177.191 177.584 -0.897 0.000 1.296 110 A CA 0.472 52.281 52.037 -0.381 0.000 0.918 110 A CB -0.663 18.072 19.000 -0.442 0.000 0.806 110 A HN 0.373 nan 8.150 nan 0.000 0.490 111 F N -2.617 117.325 119.950 -0.012 0.000 3.523 111 F HA 0.412 4.937 4.527 -0.002 0.000 0.328 111 F C 0.105 175.888 175.800 -0.029 0.000 1.181 111 F CA -1.427 56.560 58.000 -0.022 0.000 0.901 111 F CB 0.101 39.087 39.000 -0.024 0.000 1.586 111 F HN -0.260 nan 8.300 nan 0.000 0.520 112 R N 1.634 122.250 120.500 0.193 0.000 2.531 112 R HA -0.122 4.216 4.340 -0.002 0.000 0.269 112 R C -1.991 174.322 176.300 0.021 0.000 0.898 112 R CA 0.026 56.165 56.100 0.066 0.000 1.111 112 R CB -0.604 29.716 30.300 0.034 0.000 0.865 112 R HN 0.257 nan 8.270 nan 0.000 0.427 113 P HA -0.223 nan 4.420 nan 0.000 0.216 113 P C -0.110 177.064 177.300 -0.210 0.000 1.167 113 P CA 2.256 65.302 63.100 -0.090 0.000 0.933 113 P CB 0.230 31.875 31.700 -0.091 0.000 0.793 114 A N -1.703 120.931 122.820 -0.311 0.000 2.709 114 A HA 0.503 4.822 4.320 -0.002 0.000 0.332 114 A C -2.649 174.809 177.584 -0.210 0.000 1.241 114 A CA -1.429 50.146 52.037 -0.770 0.000 0.782 114 A CB 0.148 18.604 19.000 -0.906 0.000 1.109 114 A HN -0.001 nan 8.150 nan 0.000 0.472 115 P HA 0.210 nan 4.420 nan 0.000 0.269 115 P C -0.409 177.002 177.300 0.185 0.000 1.209 115 P CA 0.013 63.196 63.100 0.137 0.000 0.776 115 P CB 0.486 32.268 31.700 0.137 0.000 0.876 116 R N 1.500 122.049 120.500 0.082 0.000 2.204 116 R HA 0.427 4.766 4.340 -0.002 0.000 0.341 116 R C -1.020 175.282 176.300 0.002 0.000 1.035 116 R CA -0.523 55.605 56.100 0.047 0.000 0.887 116 R CB 0.440 30.744 30.300 0.008 0.000 1.114 116 R HN 0.239 nan 8.270 nan 0.000 0.473 117 V N 5.767 125.676 119.914 -0.008 0.000 2.482 117 V HA 0.411 4.529 4.120 -0.002 0.000 0.295 117 V C -0.123 175.945 176.094 -0.043 0.000 1.026 117 V CA -0.811 61.470 62.300 -0.031 0.000 0.856 117 V CB 1.755 33.572 31.823 -0.010 0.000 1.001 117 V HN 0.608 nan 8.190 nan 0.000 0.424 118 I N 2.165 122.700 120.570 -0.060 0.000 2.389 118 I HA 0.636 4.804 4.170 -0.002 0.000 0.288 118 I C 0.096 176.217 176.117 0.006 0.000 0.999 118 I CA -0.776 60.500 61.300 -0.041 0.000 1.129 118 I CB 1.316 39.248 38.000 -0.113 0.000 1.288 118 I HN 0.556 nan 8.210 nan 0.000 0.444 119 R N 5.181 125.710 120.500 0.048 0.000 2.491 119 R HA 0.441 4.780 4.340 -0.002 0.000 0.283 119 R C -0.604 175.767 176.300 0.119 0.000 1.072 119 R CA -0.086 56.057 56.100 0.071 0.000 1.048 119 R CB 0.975 31.313 30.300 0.062 0.000 0.983 119 R HN 0.978 nan 8.270 nan 0.000 0.450 120 c N 5.160 123.833 118.600 0.121 0.000 2.779 120 c HA 0.863 5.432 4.570 -0.002 0.000 0.314 120 c C -1.178 172.989 174.090 0.127 0.000 1.231 120 c CA -0.977 55.447 56.329 0.159 0.000 1.652 120 c CB 1.658 44.289 42.510 0.203 0.000 2.198 120 c HN 0.927 nan 8.230 nan 0.000 0.483 121 M N 4.575 124.249 119.600 0.124 0.000 2.221 121 M HA 0.526 5.005 4.480 -0.002 0.000 0.259 121 M C -0.204 176.143 176.300 0.079 0.000 1.001 121 M CA -0.004 55.347 55.300 0.084 0.000 1.009 121 M CB 1.052 33.688 32.600 0.059 0.000 1.939 121 M HN 1.051 nan 8.290 nan 0.000 0.477 122 T N 1.511 116.103 114.554 0.062 0.000 2.586 122 T HA 0.944 5.293 4.350 -0.002 0.000 0.224 122 T C -0.569 174.133 174.700 0.004 0.000 0.878 122 T CA -0.533 61.593 62.100 0.042 0.000 1.153 122 T CB 0.784 69.671 68.868 0.032 0.000 1.777 122 T HN 0.777 nan 8.240 nan 0.000 0.522 123 N N -1.326 117.363 118.700 -0.018 0.000 3.348 123 N HA 0.250 4.989 4.740 -0.002 0.000 0.233 123 N C 0.418 175.899 175.510 -0.047 0.000 1.440 123 N CA -0.252 52.772 53.050 -0.044 0.000 0.887 123 N CB -0.104 38.343 38.487 -0.068 0.000 1.410 123 N HN 0.515 nan 8.380 nan 0.000 0.502 124 T N -2.597 111.935 114.554 -0.036 0.000 2.720 124 T HA -0.060 4.289 4.350 -0.002 0.000 0.268 124 T C -1.187 173.495 174.700 -0.028 0.000 1.037 124 T CA 1.780 63.868 62.100 -0.020 0.000 1.144 124 T CB -1.419 67.479 68.868 0.050 0.000 0.864 124 T HN 0.421 nan 8.240 nan 0.000 0.444 125 P HA -0.127 nan 4.420 nan 0.000 0.219 125 P C 1.562 178.838 177.300 -0.040 0.000 1.147 125 P CA 0.509 63.609 63.100 0.001 0.000 0.821 125 P CB -0.473 31.224 31.700 -0.004 0.000 0.771 126 V N -0.497 119.371 119.914 -0.076 0.000 2.313 126 V HA -0.290 3.828 4.120 -0.002 0.000 0.253 126 V C 2.347 178.341 176.094 -0.166 0.000 1.070 126 V CA 2.267 64.489 62.300 -0.131 0.000 1.057 126 V CB -1.338 30.363 31.823 -0.204 0.000 0.653 126 V HN 0.042 nan 8.190 nan 0.000 0.450 127 V N -0.599 119.209 119.914 -0.176 0.000 2.527 127 V HA -0.233 3.886 4.120 -0.002 0.000 0.255 127 V C 2.290 178.300 176.094 -0.140 0.000 1.081 127 V CA 2.178 64.350 62.300 -0.214 0.000 1.092 127 V CB -0.857 30.843 31.823 -0.205 0.000 0.673 127 V HN 0.511 nan 8.190 nan 0.000 0.470 128 V N -1.007 118.859 119.914 -0.079 0.000 2.575 128 V HA 0.248 4.366 4.120 -0.002 0.000 0.242 128 V C 1.432 177.506 176.094 -0.034 0.000 1.045 128 V CA 1.273 63.546 62.300 -0.044 0.000 1.065 128 V CB 0.006 31.822 31.823 -0.011 0.000 0.717 128 V HN 0.672 nan 8.190 nan 0.000 0.467 129 R N -0.149 120.332 120.500 -0.031 0.000 2.933 129 R HA -0.061 4.278 4.340 -0.002 0.000 0.375 129 R C -0.419 175.894 176.300 0.022 0.000 1.019 129 R CA 0.606 56.702 56.100 -0.006 0.000 0.782 129 R CB -1.644 28.662 30.300 0.010 0.000 1.740 129 R HN 0.454 nan 8.270 nan 0.000 0.446 130 E N -0.111 120.098 120.200 0.015 0.000 2.968 130 E HA 0.172 4.520 4.350 -0.002 0.000 0.202 130 E C 0.713 177.330 176.600 0.029 0.000 0.979 130 E CA 0.312 56.731 56.400 0.033 0.000 1.192 130 E CB 1.024 30.741 29.700 0.028 0.000 1.059 130 E HN 0.441 nan 8.360 nan 0.000 0.470 131 G N 0.729 109.544 108.800 0.025 0.000 2.651 131 G HA2 0.424 4.383 3.960 -0.002 0.000 0.260 131 G HA3 0.424 4.383 3.960 -0.002 0.000 0.260 131 G C -0.320 174.629 174.900 0.081 0.000 1.216 131 G CA 0.018 45.132 45.100 0.023 0.000 0.913 131 G HN 0.149 nan 8.290 nan 0.000 0.535 132 A N -0.027 122.843 122.820 0.082 0.000 2.545 132 A HA 0.639 4.957 4.320 -0.002 0.000 0.300 132 A C -0.082 177.600 177.584 0.162 0.000 1.252 132 A CA -0.303 51.833 52.037 0.166 0.000 0.753 132 A CB 1.275 20.309 19.000 0.057 0.000 1.144 132 A HN 0.887 nan 8.150 nan 0.000 0.457 133 T N 0.939 115.608 114.554 0.193 0.000 2.885 133 T HA 0.668 5.016 4.350 -0.002 0.000 0.285 133 T C -1.218 173.524 174.700 0.071 0.000 1.019 133 T CA -0.443 61.730 62.100 0.122 0.000 1.010 133 T CB 1.360 70.298 68.868 0.116 0.000 1.022 133 T HN 1.136 nan 8.240 nan 0.000 0.466 134 V N 5.915 125.859 119.914 0.051 0.000 2.789 134 V HA 0.833 4.952 4.120 -0.002 0.000 0.311 134 V C -1.794 174.310 176.094 0.018 0.000 1.073 134 V CA -0.746 61.523 62.300 -0.050 0.000 0.921 134 V CB 1.765 33.573 31.823 -0.025 0.000 1.009 134 V HN 0.937 nan 8.190 nan 0.000 0.426 135 Y N 3.928 124.232 120.300 0.007 0.000 2.499 135 Y HA 0.939 5.488 4.550 -0.002 0.000 0.347 135 Y C -0.392 175.508 175.900 0.001 0.000 0.987 135 Y CA -1.391 56.715 58.100 0.011 0.000 1.044 135 Y CB 1.714 40.179 38.460 0.008 0.000 1.245 135 Y HN 0.800 nan 8.280 nan 0.000 0.461 136 A N 2.121 125.112 122.820 0.285 0.000 2.304 136 A HA 0.544 4.863 4.320 -0.002 0.000 0.314 136 A C -0.362 177.326 177.584 0.173 0.000 1.187 136 A CA -0.740 51.408 52.037 0.184 0.000 0.810 136 A CB 0.801 19.854 19.000 0.088 0.000 1.183 136 A HN 0.873 nan 8.150 nan 0.000 0.487 137 T N 2.532 117.182 114.554 0.161 0.000 2.814 137 T HA 0.462 4.811 4.350 -0.002 0.000 0.297 137 T C 1.099 175.805 174.700 0.011 0.000 0.956 137 T CA 0.679 62.817 62.100 0.063 0.000 1.123 137 T CB 0.021 68.928 68.868 0.066 0.000 0.902 137 T HN 1.015 nan 8.240 nan 0.000 0.528 138 G N 3.572 112.358 108.800 -0.024 0.000 2.583 138 G HA2 0.156 4.114 3.960 -0.002 0.000 0.275 138 G HA3 0.156 4.114 3.960 -0.002 0.000 0.275 138 G C 1.171 176.009 174.900 -0.104 0.000 1.342 138 G CA 0.038 45.102 45.100 -0.061 0.000 1.030 138 G HN 0.748 nan 8.290 nan 0.000 0.520 139 T N -0.109 114.313 114.554 -0.221 0.000 2.851 139 T HA -0.012 4.337 4.350 -0.002 0.000 0.262 139 T C 0.852 175.380 174.700 -0.286 0.000 1.043 139 T CA 0.990 62.897 62.100 -0.321 0.000 1.140 139 T CB -0.156 68.388 68.868 -0.540 0.000 0.872 139 T HN 0.474 nan 8.240 nan 0.000 0.446 140 H N 1.219 120.288 119.070 -0.002 0.000 2.452 140 H HA 0.701 5.256 4.556 -0.002 0.000 0.240 140 H C -0.393 174.924 175.328 -0.017 0.000 1.498 140 H CA -0.725 55.319 56.048 -0.007 0.000 1.142 140 H CB -0.509 29.251 29.762 -0.004 0.000 1.599 140 H HN 0.239 nan 8.280 nan 0.000 0.527 141 A N 1.922 124.768 122.820 0.043 0.000 2.335 141 A HA 0.408 4.727 4.320 -0.002 0.000 0.304 141 A C 0.246 177.830 177.584 -0.000 0.000 1.118 141 A CA -0.802 51.238 52.037 0.005 0.000 0.757 141 A CB 1.496 20.477 19.000 -0.031 0.000 1.188 141 A HN 0.398 nan 8.150 nan 0.000 0.460 142 Q N 0.855 120.652 119.800 -0.006 0.000 2.492 142 Q HA 0.300 4.639 4.340 -0.002 0.000 0.184 142 Q C 1.106 177.093 176.000 -0.022 0.000 1.126 142 Q CA -0.369 55.429 55.803 -0.009 0.000 1.196 142 Q CB 0.127 28.857 28.738 -0.014 0.000 1.240 142 Q HN 0.462 nan 8.270 nan 0.000 0.651 143 V N 0.056 119.958 119.914 -0.020 0.000 2.284 143 V HA -0.159 3.960 4.120 -0.002 0.000 0.236 143 V C 1.875 177.946 176.094 -0.039 0.000 1.044 143 V CA 1.351 63.638 62.300 -0.022 0.000 1.019 143 V CB -0.532 31.283 31.823 -0.013 0.000 0.657 143 V HN 0.705 nan 8.190 nan 0.000 0.465 144 E N 0.086 120.264 120.200 -0.037 0.000 2.455 144 E HA -0.245 4.104 4.350 -0.002 0.000 0.202 144 E C 1.601 178.160 176.600 -0.069 0.000 1.045 144 E CA 0.810 57.182 56.400 -0.048 0.000 0.872 144 E CB -0.241 29.435 29.700 -0.040 0.000 0.792 144 E HN 0.559 nan 8.360 nan 0.000 0.542 145 D N -0.994 119.364 120.400 -0.071 0.000 2.091 145 D HA -0.070 4.569 4.640 -0.002 0.000 0.199 145 D C 1.806 178.022 176.300 -0.140 0.000 0.980 145 D CA 1.555 55.499 54.000 -0.092 0.000 0.831 145 D CB -0.377 40.380 40.800 -0.070 0.000 0.987 145 D HN 0.270 nan 8.370 nan 0.000 0.460 146 G N -0.041 108.669 108.800 -0.150 0.000 2.395 146 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.214 146 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.214 146 G C 1.655 176.411 174.900 -0.241 0.000 1.177 146 G CA 0.284 45.228 45.100 -0.260 0.000 0.794 146 G HN 0.183 nan 8.290 nan 0.000 0.532 147 R N -0.359 120.068 120.500 -0.122 0.000 2.154 147 R HA -0.134 4.204 4.340 -0.002 0.000 0.248 147 R C 2.391 178.637 176.300 -0.089 0.000 1.155 147 R CA 1.382 57.438 56.100 -0.074 0.000 0.979 147 R CB -0.473 29.802 30.300 -0.042 0.000 0.869 147 R HN 0.414 nan 8.270 nan 0.000 0.452 148 L N 0.320 121.476 121.223 -0.113 0.000 2.156 148 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 148 L C 2.171 178.963 176.870 -0.131 0.000 1.095 148 L CA 1.488 56.262 54.840 -0.109 0.000 0.770 148 L CB -0.335 41.656 42.059 -0.114 0.000 0.914 148 L HN 0.087 nan 8.230 nan 0.000 0.439 149 M N -0.019 119.462 119.600 -0.197 0.000 2.077 149 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 149 M C 2.105 178.329 176.300 -0.127 0.000 1.070 149 M CA 1.944 57.110 55.300 -0.224 0.000 1.125 149 M CB -0.845 31.493 32.600 -0.437 0.000 1.339 149 M HN 0.392 nan 8.290 nan 0.000 0.409 150 E N -0.622 119.499 120.200 -0.131 0.000 2.515 150 E HA -0.177 4.172 4.350 -0.002 0.000 0.201 150 E C 1.633 178.265 176.600 0.052 0.000 1.071 150 E CA 0.621 57.086 56.400 0.109 0.000 0.880 150 E CB 0.002 29.854 29.700 0.253 0.000 0.828 150 E HN 0.723 nan 8.360 nan 0.000 0.540 151 Q N -0.592 119.208 119.800 0.001 0.000 2.376 151 Q HA 0.065 4.404 4.340 -0.002 0.000 0.206 151 Q C 2.007 178.014 176.000 0.011 0.000 0.921 151 Q CA 0.118 55.921 55.803 -0.000 0.000 0.911 151 Q CB 0.484 29.206 28.738 -0.027 0.000 1.032 151 Q HN 0.319 nan 8.270 nan 0.000 0.510 152 L N 0.050 121.279 121.223 0.010 0.000 2.084 152 L HA -0.040 4.299 4.340 -0.002 0.000 0.202 152 L C 1.717 178.716 176.870 0.214 0.000 1.074 152 L CA 0.724 55.570 54.840 0.011 0.000 0.757 152 L CB -0.052 41.963 42.059 -0.072 0.000 0.918 152 L HN 0.216 nan 8.230 nan 0.000 0.444 153 L N -0.781 120.581 121.223 0.231 0.000 2.675 153 L HA 0.003 4.342 4.340 -0.002 0.000 0.239 153 L C 1.676 178.637 176.870 0.151 0.000 1.151 153 L CA 0.298 55.292 54.840 0.257 0.000 0.905 153 L CB -0.343 41.863 42.059 0.244 0.000 1.057 153 L HN 0.215 nan 8.230 nan 0.000 0.435 154 S N -0.800 114.970 115.700 0.118 0.000 2.514 154 S HA -0.048 4.421 4.470 -0.002 0.000 0.223 154 S C 1.946 176.599 174.600 0.088 0.000 1.046 154 S CA 0.679 58.921 58.200 0.069 0.000 0.914 154 S CB 0.400 63.620 63.200 0.033 0.000 0.807 154 S HN 0.544 nan 8.310 nan 0.000 0.497 155 S N 0.862 116.630 115.700 0.114 0.000 2.603 155 S HA 0.079 4.547 4.470 -0.002 0.000 0.229 155 S C 0.562 175.236 174.600 0.124 0.000 0.972 155 S CA 0.150 58.417 58.200 0.113 0.000 0.935 155 S CB -0.080 63.196 63.200 0.126 0.000 0.769 155 S HN 0.165 nan 8.310 nan 0.000 0.536 156 V N 1.063 121.053 119.914 0.127 0.000 2.786 156 V HA 0.665 4.784 4.120 -0.002 0.000 0.326 156 V C 0.569 176.698 176.094 0.057 0.000 1.185 156 V CA -0.054 62.286 62.300 0.067 0.000 1.355 156 V CB -0.177 31.650 31.823 0.007 0.000 1.275 156 V HN 0.786 nan 8.190 nan 0.000 0.611 157 G N 1.215 110.064 108.800 0.080 0.000 2.337 157 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.197 157 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.197 157 G C -1.098 173.905 174.900 0.172 0.000 1.238 157 G CA -0.303 44.865 45.100 0.112 0.000 1.119 157 G HN 0.403 nan 8.290 nan 0.000 0.514 158 F N 0.440 120.399 119.950 0.016 0.000 2.399 158 F HA 0.756 5.281 4.527 -0.002 0.000 0.334 158 F C 0.286 176.102 175.800 0.027 0.000 1.097 158 F CA -0.532 57.475 58.000 0.011 0.000 1.076 158 F CB 1.771 40.764 39.000 -0.011 0.000 1.162 158 F HN 0.723 nan 8.300 nan 0.000 0.495 159 C N 4.165 123.010 119.300 -0.760 0.000 2.811 159 C HA 0.717 5.176 4.460 -0.002 0.000 0.352 159 C C -0.736 173.813 174.990 -0.734 0.000 1.098 159 C CA -0.202 58.506 59.018 -0.517 0.000 1.295 159 C CB 1.066 28.735 27.740 -0.118 0.000 1.758 159 C HN 1.000 nan 8.230 nan 0.000 0.488 160 T N 2.473 116.646 114.554 -0.634 0.000 2.885 160 T HA 0.408 4.757 4.350 -0.002 0.000 0.322 160 T C -1.486 172.654 174.700 -0.934 0.000 1.387 160 T CA -0.294 61.436 62.100 -0.616 0.000 1.041 160 T CB 1.666 70.270 68.868 -0.440 0.000 1.287 160 T HN 0.851 nan 8.240 nan 0.000 0.491 161 E N 1.938 121.608 120.200 -0.883 0.000 2.331 161 E HA 0.633 4.981 4.350 -0.002 0.000 0.272 161 E C -1.210 175.170 176.600 -0.366 0.000 1.036 161 E CA -0.539 55.331 56.400 -0.885 0.000 0.864 161 E CB 0.954 30.507 29.700 -0.245 0.000 1.035 161 E HN 0.411 nan 8.360 nan 0.000 0.408 162 V N 3.336 123.109 119.914 -0.235 0.000 3.012 162 V HA 0.138 4.257 4.120 -0.002 0.000 0.307 162 V C -0.965 175.108 176.094 -0.035 0.000 1.166 162 V CA -0.839 61.399 62.300 -0.103 0.000 0.974 162 V CB 2.236 34.007 31.823 -0.087 0.000 1.040 162 V HN 0.774 nan 8.190 nan 0.000 0.428 163 E N 1.832 122.021 120.200 -0.017 0.000 2.220 163 E HA 0.083 4.432 4.350 -0.002 0.000 0.272 163 E C 0.960 177.563 176.600 0.006 0.000 1.099 163 E CA 0.231 56.632 56.400 0.001 0.000 0.907 163 E CB 0.732 30.432 29.700 0.001 0.000 1.022 163 E HN 0.739 nan 8.360 nan 0.000 0.428 164 E N 3.475 123.684 120.200 0.016 0.000 2.257 164 E HA -0.393 3.955 4.350 -0.002 0.000 0.229 164 E C 1.243 177.852 176.600 0.014 0.000 1.089 164 E CA 2.425 58.837 56.400 0.019 0.000 0.947 164 E CB 0.082 29.794 29.700 0.021 0.000 0.808 164 E HN 0.687 nan 8.360 nan 0.000 0.471 165 D N 0.226 120.632 120.400 0.011 0.000 2.239 165 D HA -0.231 4.407 4.640 -0.002 0.000 0.202 165 D C 2.022 178.327 176.300 0.009 0.000 0.993 165 D CA 1.211 55.216 54.000 0.010 0.000 0.874 165 D CB -0.621 40.184 40.800 0.008 0.000 0.922 165 D HN 0.383 nan 8.370 nan 0.000 0.464 166 L N 0.042 121.269 121.223 0.006 0.000 1.938 166 L HA -0.143 4.195 4.340 -0.002 0.000 0.212 166 L C 2.460 179.336 176.870 0.009 0.000 1.085 166 L CA 0.646 55.489 54.840 0.005 0.000 0.760 166 L CB -0.500 41.559 42.059 -0.000 0.000 0.888 166 L HN -0.042 nan 8.230 nan 0.000 0.433 167 I N 0.354 120.930 120.570 0.011 0.000 2.946 167 I HA -0.500 3.668 4.170 -0.002 0.000 0.220 167 I C 2.055 178.182 176.117 0.017 0.000 0.832 167 I CA 2.493 63.803 61.300 0.017 0.000 1.198 167 I CB -1.835 36.181 38.000 0.026 0.000 0.936 167 I HN 0.423 nan 8.210 nan 0.000 0.370 168 D N 0.673 121.083 120.400 0.016 0.000 2.133 168 D HA -0.142 4.496 4.640 -0.002 0.000 0.195 168 D C 2.211 178.518 176.300 0.013 0.000 0.997 168 D CA 1.985 55.993 54.000 0.015 0.000 0.840 168 D CB -0.185 40.623 40.800 0.015 0.000 0.947 168 D HN 0.600 nan 8.370 nan 0.000 0.452 169 A N 0.187 123.014 122.820 0.011 0.000 1.872 169 A HA -0.063 4.256 4.320 -0.002 0.000 0.214 169 A C 1.991 179.581 177.584 0.010 0.000 1.187 169 A CA 0.630 52.673 52.037 0.010 0.000 0.614 169 A CB -0.568 18.436 19.000 0.007 0.000 0.826 169 A HN 0.143 nan 8.150 nan 0.000 0.442 170 V N 1.307 121.226 119.914 0.009 0.000 3.494 170 V HA -0.095 4.024 4.120 -0.002 0.000 0.272 170 V C 1.583 177.679 176.094 0.003 0.000 1.233 170 V CA 1.846 64.151 62.300 0.009 0.000 1.205 170 V CB -1.686 30.147 31.823 0.017 0.000 0.958 170 V HN 0.686 nan 8.190 nan 0.000 0.495 171 T N -0.985 113.569 114.554 0.001 0.000 3.098 171 T HA 0.124 4.473 4.350 -0.002 0.000 0.246 171 T C 2.009 176.694 174.700 -0.025 0.000 0.983 171 T CA 0.622 62.714 62.100 -0.014 0.000 1.094 171 T CB 0.009 68.874 68.868 -0.004 0.000 1.035 171 T HN 0.462 nan 8.240 nan 0.000 0.456 172 G N 1.460 110.268 108.800 0.012 0.000 2.432 172 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.219 172 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.219 172 G C 1.333 176.286 174.900 0.087 0.000 1.135 172 G CA 0.585 45.722 45.100 0.062 0.000 0.767 172 G HN 0.378 nan 8.290 nan 0.000 0.550 173 L N -0.525 120.723 121.223 0.041 0.000 2.255 173 L HA 0.195 4.533 4.340 -0.002 0.000 0.196 173 L C 2.834 179.684 176.870 -0.034 0.000 1.202 173 L CA 1.050 55.914 54.840 0.040 0.000 0.819 173 L CB -0.338 41.731 42.059 0.017 0.000 1.006 173 L HN 0.207 nan 8.230 nan 0.000 0.480 174 S N -0.445 115.233 115.700 -0.036 0.000 2.442 174 S HA -0.099 4.370 4.470 -0.002 0.000 0.236 174 S C 1.548 176.096 174.600 -0.086 0.000 1.007 174 S CA 1.156 59.325 58.200 -0.052 0.000 0.965 174 S CB -0.508 62.685 63.200 -0.010 0.000 0.773 174 S HN 0.680 nan 8.310 nan 0.000 0.504 175 G N 0.505 109.249 108.800 -0.094 0.000 2.654 175 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.215 175 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.215 175 G C 1.007 175.775 174.900 -0.219 0.000 1.310 175 G CA 0.622 45.653 45.100 -0.116 0.000 0.866 175 G HN 0.532 nan 8.290 nan 0.000 0.558 176 S N 1.329 116.841 115.700 -0.312 0.000 2.906 176 S HA 0.225 4.693 4.470 -0.002 0.000 0.234 176 S C 1.799 175.764 174.600 -1.058 0.000 0.973 176 S CA 0.394 58.241 58.200 -0.588 0.000 1.036 176 S CB 0.157 63.019 63.200 -0.564 0.000 0.798 176 S HN 0.564 nan 8.310 nan 0.000 0.498 177 G N 3.084 111.530 108.800 -0.590 0.000 2.439 177 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.212 177 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.212 177 G C -1.021 173.629 174.900 -0.416 0.000 1.199 177 G CA 0.186 45.026 45.100 -0.433 0.000 0.807 177 G HN 0.396 nan 8.290 nan 0.000 0.537 178 P HA -0.046 nan 4.420 nan 0.000 0.219 178 P C 2.074 178.796 177.300 -0.963 0.000 1.146 178 P CA 1.711 64.379 63.100 -0.719 0.000 0.808 178 P CB -0.038 31.293 31.700 -0.615 0.000 0.779 179 A N -1.061 121.387 122.820 -0.621 0.000 1.865 179 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 179 A C 2.100 179.567 177.584 -0.196 0.000 1.191 179 A CA 1.631 53.427 52.037 -0.403 0.000 0.623 179 A CB -1.925 16.821 19.000 -0.423 0.000 0.826 179 A HN 0.225 nan 8.150 nan 0.000 0.444 180 Y N -0.401 119.799 120.300 -0.167 0.000 2.200 180 Y HA -0.099 4.450 4.550 -0.002 0.000 0.290 180 Y C 3.023 178.872 175.900 -0.084 0.000 1.137 180 Y CA 0.360 58.401 58.100 -0.098 0.000 1.163 180 Y CB -0.404 37.994 38.460 -0.103 0.000 0.988 180 Y HN 0.370 nan 8.280 nan 0.000 0.518 181 A N 0.952 123.767 122.820 -0.008 0.000 1.873 181 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 181 A C 2.032 179.685 177.584 0.115 0.000 1.193 181 A CA 1.777 53.803 52.037 -0.017 0.000 0.629 181 A CB -1.538 17.366 19.000 -0.160 0.000 0.826 181 A HN 0.556 nan 8.150 nan 0.000 0.447 182 F N 0.287 120.268 119.950 0.052 0.000 2.236 182 F HA -0.190 4.336 4.527 -0.002 0.000 0.302 182 F C 2.557 178.387 175.800 0.050 0.000 1.073 182 F CA 1.034 59.057 58.000 0.039 0.000 1.336 182 F CB -0.498 38.515 39.000 0.021 0.000 1.040 182 F HN 0.189 nan 8.300 nan 0.000 0.507 183 T N -0.502 114.193 114.554 0.236 0.000 2.985 183 T HA -0.002 4.346 4.350 -0.002 0.000 0.266 183 T C 2.110 176.896 174.700 0.144 0.000 1.076 183 T CA 0.875 63.074 62.100 0.166 0.000 1.135 183 T CB -0.159 68.796 68.868 0.145 0.000 0.890 183 T HN 0.324 nan 8.240 nan 0.000 0.480 184 A N 1.411 124.323 122.820 0.154 0.000 1.898 184 A HA 0.219 4.537 4.320 -0.002 0.000 0.214 184 A C 2.117 179.775 177.584 0.124 0.000 1.183 184 A CA 0.673 52.796 52.037 0.144 0.000 0.622 184 A CB -0.659 18.435 19.000 0.156 0.000 0.824 184 A HN 0.435 nan 8.150 nan 0.000 0.444 185 L N -0.352 120.955 121.223 0.141 0.000 2.456 185 L HA -0.133 4.205 4.340 -0.002 0.000 0.224 185 L C 1.910 178.829 176.870 0.082 0.000 1.148 185 L CA 1.466 56.373 54.840 0.112 0.000 0.825 185 L CB -0.411 41.729 42.059 0.136 0.000 0.937 185 L HN 0.497 nan 8.230 nan 0.000 0.450 186 D N -0.171 120.281 120.400 0.087 0.000 2.262 186 D HA -0.037 4.602 4.640 -0.002 0.000 0.212 186 D C 2.225 178.553 176.300 0.046 0.000 0.964 186 D CA 0.957 54.992 54.000 0.057 0.000 0.875 186 D CB 0.296 41.133 40.800 0.061 0.000 0.996 186 D HN 0.142 nan 8.370 nan 0.000 0.497 187 A N 0.248 123.101 122.820 0.056 0.000 1.933 187 A HA -0.067 4.251 4.320 -0.002 0.000 0.218 187 A C 2.244 179.843 177.584 0.025 0.000 1.175 187 A CA 0.922 52.984 52.037 0.041 0.000 0.628 187 A CB -0.783 18.248 19.000 0.052 0.000 0.814 187 A HN 0.341 nan 8.150 nan 0.000 0.444 188 L N -0.820 120.422 121.223 0.031 0.000 2.005 188 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 188 L C 3.105 179.982 176.870 0.013 0.000 1.072 188 L CA 1.107 55.958 54.840 0.017 0.000 0.744 188 L CB -0.538 41.537 42.059 0.027 0.000 0.895 188 L HN 0.407 nan 8.230 nan 0.000 0.433 189 A N -0.440 122.392 122.820 0.020 0.000 1.986 189 A HA -0.274 4.045 4.320 -0.002 0.000 0.220 189 A C 1.855 179.444 177.584 0.008 0.000 1.171 189 A CA 2.221 54.266 52.037 0.013 0.000 0.640 189 A CB -0.567 18.442 19.000 0.015 0.000 0.811 189 A HN 0.385 nan 8.150 nan 0.000 0.451 190 D N -0.628 119.778 120.400 0.010 0.000 2.085 190 D HA -0.002 4.637 4.640 -0.002 0.000 0.199 190 D C 2.220 178.521 176.300 0.001 0.000 0.981 190 D CA 1.533 55.536 54.000 0.006 0.000 0.834 190 D CB -0.730 40.076 40.800 0.010 0.000 0.992 190 D HN 0.340 nan 8.370 nan 0.000 0.457 191 G N 0.169 108.968 108.800 -0.002 0.000 2.459 191 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.217 191 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.217 191 G C 1.734 176.630 174.900 -0.008 0.000 1.183 191 G CA 1.287 46.382 45.100 -0.009 0.000 0.776 191 G HN 0.409 nan 8.290 nan 0.000 0.552 192 G N 0.348 109.145 108.800 -0.005 0.000 2.505 192 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.220 192 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.220 192 G C 1.797 176.694 174.900 -0.004 0.000 1.145 192 G CA 1.520 46.617 45.100 -0.004 0.000 0.761 192 G HN 0.373 nan 8.290 nan 0.000 0.571 193 V N 0.886 120.798 119.914 -0.003 0.000 2.307 193 V HA -0.096 4.023 4.120 -0.002 0.000 0.245 193 V C 2.584 178.675 176.094 -0.005 0.000 1.045 193 V CA 1.992 64.290 62.300 -0.004 0.000 1.024 193 V CB -0.388 31.433 31.823 -0.003 0.000 0.651 193 V HN 0.412 nan 8.190 nan 0.000 0.449 194 K N -0.346 120.051 120.400 -0.006 0.000 2.520 194 K HA -0.131 4.188 4.320 -0.002 0.000 0.197 194 K C 1.276 177.871 176.600 -0.008 0.000 1.043 194 K CA 0.996 57.278 56.287 -0.007 0.000 0.944 194 K CB -0.028 32.467 32.500 -0.008 0.000 0.770 194 K HN 0.329 nan 8.250 nan 0.000 0.480 195 M N -0.310 119.285 119.600 -0.008 0.000 2.560 195 M HA 0.150 4.629 4.480 -0.002 0.000 0.297 195 M C 0.756 177.051 176.300 -0.008 0.000 1.201 195 M CA 0.377 55.671 55.300 -0.010 0.000 0.973 195 M CB 0.641 33.235 32.600 -0.011 0.000 1.401 195 M HN 0.316 nan 8.290 nan 0.000 0.497 196 G N 1.184 109.980 108.800 -0.007 0.000 2.176 196 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.253 196 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.253 196 G C 0.114 175.011 174.900 -0.006 0.000 0.979 196 G CA -0.252 44.844 45.100 -0.006 0.000 0.641 196 G HN 0.442 nan 8.290 nan 0.000 0.530 197 L N 2.644 123.864 121.223 -0.005 0.000 2.380 197 L HA 0.336 4.675 4.340 -0.002 0.000 0.273 197 L C -1.270 175.597 176.870 -0.004 0.000 1.138 197 L CA -1.686 53.151 54.840 -0.004 0.000 0.832 197 L CB 0.853 42.910 42.059 -0.004 0.000 1.124 197 L HN 0.021 nan 8.230 nan 0.000 0.454 198 P HA 0.117 nan 4.420 nan 0.000 0.276 198 P C -0.037 177.261 177.300 -0.004 0.000 1.230 198 P CA -0.498 62.599 63.100 -0.004 0.000 0.776 198 P CB 1.356 33.053 31.700 -0.005 0.000 0.888 199 R N 3.599 124.096 120.500 -0.005 0.000 2.264 199 R HA -0.229 4.109 4.340 -0.002 0.000 0.223 199 R C 2.350 178.647 176.300 -0.005 0.000 1.090 199 R CA 2.010 58.108 56.100 -0.005 0.000 0.857 199 R CB -0.943 29.354 30.300 -0.006 0.000 0.835 199 R HN 0.353 nan 8.270 nan 0.000 0.428 200 R N 0.076 120.572 120.500 -0.007 0.000 2.190 200 R HA -0.242 4.096 4.340 -0.002 0.000 0.255 200 R C 2.236 178.533 176.300 -0.006 0.000 1.143 200 R CA 2.105 58.200 56.100 -0.008 0.000 0.965 200 R CB -1.331 28.964 30.300 -0.009 0.000 0.889 200 R HN 0.393 nan 8.270 nan 0.000 0.448 201 L N 0.141 121.362 121.223 -0.004 0.000 1.961 201 L HA -0.090 4.248 4.340 -0.002 0.000 0.210 201 L C 2.370 179.240 176.870 -0.000 0.000 1.072 201 L CA 2.377 57.216 54.840 -0.002 0.000 0.749 201 L CB -0.918 41.140 42.059 -0.002 0.000 0.889 201 L HN 0.209 nan 8.230 nan 0.000 0.432 202 A N -1.021 121.799 122.820 -0.000 0.000 1.940 202 A HA -0.265 4.054 4.320 -0.002 0.000 0.221 202 A C 2.397 179.985 177.584 0.006 0.000 1.190 202 A CA 2.474 54.513 52.037 0.002 0.000 0.647 202 A CB -1.433 17.568 19.000 0.001 0.000 0.821 202 A HN 0.385 nan 8.150 nan 0.000 0.457 203 V N -0.281 119.635 119.914 0.004 0.000 2.307 203 V HA -0.226 3.892 4.120 -0.002 0.000 0.245 203 V C 2.646 178.745 176.094 0.008 0.000 1.045 203 V CA 2.294 64.597 62.300 0.006 0.000 1.024 203 V CB -0.590 31.231 31.823 -0.003 0.000 0.651 203 V HN 0.589 nan 8.190 nan 0.000 0.449 204 R N -0.749 119.753 120.500 0.004 0.000 2.189 204 R HA -0.011 4.327 4.340 -0.002 0.000 0.218 204 R C 2.127 178.433 176.300 0.010 0.000 1.074 204 R CA 1.005 57.109 56.100 0.006 0.000 0.991 204 R CB -0.228 30.072 30.300 0.001 0.000 0.883 204 R HN 0.448 nan 8.270 nan 0.000 0.457 205 L N -0.835 120.394 121.223 0.009 0.000 2.068 205 L HA -0.003 4.336 4.340 -0.002 0.000 0.204 205 L C 2.583 179.463 176.870 0.016 0.000 1.076 205 L CA 1.285 56.131 54.840 0.010 0.000 0.753 205 L CB -0.891 41.172 42.059 0.007 0.000 0.910 205 L HN 0.286 nan 8.230 nan 0.000 0.439 206 G N -0.027 108.784 108.800 0.019 0.000 2.469 206 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.219 206 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.219 206 G C 1.739 176.662 174.900 0.039 0.000 1.150 206 G CA 1.027 46.144 45.100 0.029 0.000 0.763 206 G HN 0.464 nan 8.290 nan 0.000 0.561 207 A N -0.280 122.563 122.820 0.038 0.000 1.832 207 A HA -0.069 4.249 4.320 -0.002 0.000 0.214 207 A C 2.325 179.932 177.584 0.038 0.000 1.200 207 A CA 2.023 54.089 52.037 0.048 0.000 0.610 207 A CB -0.657 18.368 19.000 0.041 0.000 0.842 207 A HN 0.271 nan 8.150 nan 0.000 0.444 208 Q N -0.329 119.487 119.800 0.026 0.000 2.248 208 Q HA -0.198 4.140 4.340 -0.002 0.000 0.208 208 Q C 2.243 178.254 176.000 0.018 0.000 0.984 208 Q CA 1.658 57.472 55.803 0.019 0.000 0.875 208 Q CB -0.668 28.077 28.738 0.012 0.000 0.910 208 Q HN 0.643 nan 8.270 nan 0.000 0.433 209 A N 0.142 122.975 122.820 0.022 0.000 1.855 209 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 209 A C 2.230 179.830 177.584 0.026 0.000 1.191 209 A CA 1.169 53.218 52.037 0.021 0.000 0.613 209 A CB -0.687 18.326 19.000 0.022 0.000 0.829 209 A HN 0.354 nan 8.150 nan 0.000 0.442 210 L N -0.844 120.401 121.223 0.036 0.000 1.973 210 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 210 L C 2.532 179.422 176.870 0.032 0.000 1.073 210 L CA 1.292 56.156 54.840 0.040 0.000 0.746 210 L CB -0.878 41.213 42.059 0.053 0.000 0.891 210 L HN 0.490 nan 8.230 nan 0.000 0.433 211 L N 0.944 122.188 121.223 0.035 0.000 2.123 211 L HA -0.200 4.138 4.340 -0.002 0.000 0.217 211 L C 2.123 179.004 176.870 0.019 0.000 1.081 211 L CA 2.364 57.222 54.840 0.030 0.000 0.772 211 L CB -1.458 40.620 42.059 0.031 0.000 0.890 211 L HN 0.212 nan 8.230 nan 0.000 0.437 212 G N -1.115 107.693 108.800 0.013 0.000 2.464 212 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.214 212 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.214 212 G C 1.605 176.508 174.900 0.004 0.000 1.218 212 G CA 1.228 46.329 45.100 0.001 0.000 0.794 212 G HN 0.740 nan 8.290 nan 0.000 0.542 213 A N 1.029 123.858 122.820 0.014 0.000 1.986 213 A HA 0.156 4.474 4.320 -0.002 0.000 0.220 213 A C 2.723 180.319 177.584 0.020 0.000 1.171 213 A CA 2.453 54.500 52.037 0.018 0.000 0.640 213 A CB -0.735 18.280 19.000 0.025 0.000 0.811 213 A HN 0.803 nan 8.150 nan 0.000 0.451 214 A N -0.080 122.753 122.820 0.022 0.000 1.821 214 A HA -0.112 4.206 4.320 -0.002 0.000 0.215 214 A C 2.035 179.648 177.584 0.049 0.000 1.214 214 A CA 2.194 54.244 52.037 0.022 0.000 0.608 214 A CB -0.742 18.269 19.000 0.017 0.000 0.862 214 A HN 0.459 nan 8.150 nan 0.000 0.448 215 K N -0.736 119.701 120.400 0.061 0.000 2.071 215 K HA -0.264 4.054 4.320 -0.002 0.000 0.217 215 K C 2.105 178.778 176.600 0.123 0.000 1.054 215 K CA 2.473 58.828 56.287 0.115 0.000 0.937 215 K CB -0.416 32.075 32.500 -0.015 0.000 0.719 215 K HN 0.484 nan 8.250 nan 0.000 0.454 216 M N -0.186 119.422 119.600 0.015 0.000 2.089 216 M HA -0.219 4.259 4.480 -0.002 0.000 0.257 216 M C 1.959 178.298 176.300 0.065 0.000 1.071 216 M CA 1.812 57.118 55.300 0.009 0.000 1.096 216 M CB -0.246 32.355 32.600 0.000 0.000 1.330 216 M HN 0.378 nan 8.290 nan 0.000 0.403 217 L N 0.361 121.620 121.223 0.059 0.000 2.044 217 L HA -0.091 4.248 4.340 -0.002 0.000 0.205 217 L C 1.934 178.838 176.870 0.056 0.000 1.075 217 L CA 1.707 56.573 54.840 0.043 0.000 0.747 217 L CB -0.965 41.101 42.059 0.011 0.000 0.903 217 L HN 0.338 nan 8.230 nan 0.000 0.435 218 L N -0.435 120.837 121.223 0.082 0.000 2.043 218 L HA -0.229 4.109 4.340 -0.002 0.000 0.212 218 L C 1.144 178.012 176.870 -0.003 0.000 1.075 218 L CA 1.173 56.022 54.840 0.014 0.000 0.752 218 L CB -0.765 41.278 42.059 -0.026 0.000 0.891 218 L HN 0.435 nan 8.230 nan 0.000 0.432 219 H N -0.407 118.656 119.070 -0.013 0.000 2.727 219 H HA 0.261 4.815 4.556 -0.003 0.000 0.312 219 H C -0.262 175.068 175.328 0.002 0.000 1.204 219 H CA -0.138 55.909 56.048 -0.002 0.000 1.122 219 H CB -0.291 29.473 29.762 0.003 0.000 1.453 219 H HN 0.166 nan 8.280 nan 0.000 0.514 220 S N -0.728 115.024 115.700 0.086 0.000 2.581 220 S HA 0.056 4.525 4.470 -0.002 0.000 0.306 220 S C -0.134 174.489 174.600 0.038 0.000 1.080 220 S CA -1.239 56.997 58.200 0.060 0.000 0.925 220 S CB 0.543 63.779 63.200 0.061 0.000 1.128 220 S HN 0.523 nan 8.310 nan 0.000 0.451 221 E N 2.389 122.608 120.200 0.032 0.000 2.424 221 E HA 0.108 4.456 4.350 -0.002 0.000 0.237 221 E C 0.835 177.464 176.600 0.049 0.000 1.381 221 E CA -0.593 55.824 56.400 0.029 0.000 1.587 221 E CB -0.015 29.700 29.700 0.024 0.000 1.398 221 E HN 0.521 nan 8.360 nan 0.000 0.439 222 Q N 1.096 120.929 119.800 0.056 0.000 2.020 222 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 222 Q C 0.474 176.567 176.000 0.155 0.000 0.982 222 Q CA 1.599 57.448 55.803 0.077 0.000 0.838 222 Q CB -0.391 28.386 28.738 0.064 0.000 0.899 222 Q HN 0.688 nan 8.270 nan 0.000 0.423 223 H N -2.557 116.514 119.070 0.003 0.000 5.543 223 H HA -0.080 4.475 4.556 -0.001 0.000 0.768 223 H C -2.319 173.011 175.328 0.003 0.000 1.913 223 H CA 0.093 56.142 56.048 0.000 0.000 1.630 223 H CB -0.828 28.933 29.762 -0.000 0.000 4.251 223 H HN -0.036 nan 8.280 nan 0.000 0.636 224 P HA -0.157 nan 4.420 nan 0.000 0.209 224 P C 1.535 178.959 177.300 0.206 0.000 1.167 224 P CA 2.885 66.001 63.100 0.028 0.000 0.941 224 P CB -0.544 31.091 31.700 -0.108 0.000 0.787 225 G N -0.973 108.035 108.800 0.346 0.000 2.596 225 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.223 225 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.223 225 G C 1.707 176.674 174.900 0.112 0.000 1.120 225 G CA 1.579 46.798 45.100 0.198 0.000 0.752 225 G HN 0.308 nan 8.290 nan 0.000 0.596 226 Q N 0.364 120.244 119.800 0.133 0.000 1.917 226 Q HA 0.024 4.363 4.340 -0.002 0.000 0.205 226 Q C 2.686 178.718 176.000 0.053 0.000 0.988 226 Q CA 1.421 57.258 55.803 0.058 0.000 0.851 226 Q CB -0.787 27.987 28.738 0.059 0.000 0.916 226 Q HN 0.474 nan 8.270 nan 0.000 0.424 227 L N 0.706 121.966 121.223 0.063 0.000 2.137 227 L HA -0.275 4.064 4.340 -0.002 0.000 0.213 227 L C 2.586 179.480 176.870 0.040 0.000 1.085 227 L CA 1.720 56.587 54.840 0.045 0.000 0.760 227 L CB -0.736 41.349 42.059 0.044 0.000 0.893 227 L HN 0.337 nan 8.230 nan 0.000 0.434 228 K N 0.460 120.890 120.400 0.051 0.000 1.987 228 K HA -0.244 4.075 4.320 -0.002 0.000 0.216 228 K C 1.717 178.336 176.600 0.032 0.000 1.051 228 K CA 2.182 58.496 56.287 0.045 0.000 0.942 228 K CB -0.160 32.375 32.500 0.058 0.000 0.722 228 K HN 0.258 nan 8.250 nan 0.000 0.444 229 D N 0.877 121.294 120.400 0.028 0.000 2.160 229 D HA -0.208 4.431 4.640 -0.002 0.000 0.189 229 D C 1.679 177.987 176.300 0.014 0.000 1.003 229 D CA 1.461 55.470 54.000 0.015 0.000 0.846 229 D CB -0.866 39.939 40.800 0.008 0.000 0.949 229 D HN 0.286 nan 8.370 nan 0.000 0.446 230 N N -0.106 118.604 118.700 0.016 0.000 2.322 230 N HA -0.124 4.615 4.740 -0.002 0.000 0.189 230 N C 1.184 176.703 175.510 0.014 0.000 1.012 230 N CA 0.419 53.477 53.050 0.014 0.000 0.880 230 N CB -0.069 38.428 38.487 0.017 0.000 0.967 230 N HN 0.154 nan 8.380 nan 0.000 0.439 231 V N -1.163 118.762 119.914 0.017 0.000 3.249 231 V HA 0.245 4.363 4.120 -0.002 0.000 0.338 231 V C 0.030 176.134 176.094 0.017 0.000 1.363 231 V CA -0.024 62.286 62.300 0.017 0.000 1.205 231 V CB -0.177 31.657 31.823 0.019 0.000 1.164 231 V HN -0.025 nan 8.190 nan 0.000 0.458 232 S N 1.453 117.162 115.700 0.015 0.000 2.664 232 S HA 0.315 4.784 4.470 -0.002 0.000 0.262 232 S C 0.333 174.942 174.600 0.014 0.000 1.229 232 S CA -0.522 57.688 58.200 0.016 0.000 1.151 232 S CB 1.214 64.421 63.200 0.011 0.000 1.054 232 S HN 0.584 nan 8.310 nan 0.000 0.483 233 S N 2.887 118.599 115.700 0.019 0.000 2.525 233 S HA 0.174 4.643 4.470 -0.002 0.000 0.285 233 S C -1.897 172.716 174.600 0.022 0.000 1.283 233 S CA -0.799 57.412 58.200 0.018 0.000 1.072 233 S CB 0.203 63.415 63.200 0.020 0.000 0.867 233 S HN 0.309 nan 8.310 nan 0.000 0.492 234 P HA -0.145 nan 4.420 nan 0.000 0.220 234 P C 1.542 178.861 177.300 0.031 0.000 1.144 234 P CA 1.604 64.711 63.100 0.011 0.000 0.808 234 P CB -0.296 31.407 31.700 0.005 0.000 0.763 235 G N -1.383 107.444 108.800 0.045 0.000 2.556 235 G HA2 0.245 4.203 3.960 -0.002 0.000 0.215 235 G HA3 0.245 4.203 3.960 -0.002 0.000 0.215 235 G C 0.822 175.811 174.900 0.147 0.000 1.258 235 G CA 1.015 46.158 45.100 0.072 0.000 0.811 235 G HN 0.526 nan 8.290 nan 0.000 0.557 236 G N -2.836 106.053 108.800 0.148 0.000 2.593 236 G HA2 0.518 4.477 3.960 -0.002 0.000 0.103 236 G HA3 0.518 4.477 3.960 -0.002 0.000 0.103 236 G C 0.721 175.728 174.900 0.178 0.000 1.103 236 G CA 1.473 46.758 45.100 0.308 0.000 1.109 236 G HN 1.612 nan 8.290 nan 0.000 0.516 237 A N -1.926 120.975 122.820 0.134 0.000 3.102 237 A HA -0.332 3.987 4.320 -0.002 0.000 0.332 237 A C 2.272 179.917 177.584 0.101 0.000 1.862 237 A CA 3.526 55.601 52.037 0.063 0.000 0.967 237 A CB -2.274 16.746 19.000 0.033 0.000 1.442 237 A HN 1.961 nan 8.150 nan 0.000 0.640 238 T N 0.461 115.060 114.554 0.076 0.000 2.569 238 T HA -0.115 4.233 4.350 -0.002 0.000 0.263 238 T C 1.871 176.605 174.700 0.057 0.000 1.074 238 T CA 2.512 64.644 62.100 0.054 0.000 1.176 238 T CB -0.542 68.348 68.868 0.036 0.000 0.863 238 T HN 0.611 nan 8.240 nan 0.000 0.410 239 I N 0.993 121.593 120.570 0.050 0.000 2.248 239 I HA -0.201 3.967 4.170 -0.002 0.000 0.248 239 I C 2.328 178.431 176.117 -0.022 0.000 1.107 239 I CA 1.279 62.576 61.300 -0.004 0.000 1.373 239 I CB -1.015 36.952 38.000 -0.056 0.000 1.055 239 I HN 0.389 nan 8.210 nan 0.000 0.418 240 H N 0.487 119.579 119.070 0.036 0.000 2.387 240 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 240 H C 2.261 177.610 175.328 0.035 0.000 1.099 240 H CA 1.618 57.699 56.048 0.054 0.000 1.315 240 H CB -0.117 29.663 29.762 0.030 0.000 1.380 240 H HN 0.411 nan 8.280 nan 0.000 0.513 241 A N 1.502 124.386 122.820 0.106 0.000 1.828 241 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 241 A C 2.718 180.297 177.584 -0.008 0.000 1.203 241 A CA 1.222 53.273 52.037 0.023 0.000 0.614 241 A CB -1.083 17.918 19.000 0.001 0.000 0.844 241 A HN 0.281 nan 8.150 nan 0.000 0.445 242 L N -0.999 120.226 121.223 0.003 0.000 2.054 242 L HA -0.345 3.994 4.340 -0.002 0.000 0.220 242 L C 2.704 179.604 176.870 0.050 0.000 1.081 242 L CA 2.252 57.097 54.840 0.009 0.000 0.780 242 L CB -1.029 41.044 42.059 0.023 0.000 0.893 242 L HN 0.714 nan 8.230 nan 0.000 0.438 243 H N -0.958 118.079 119.070 -0.055 0.000 2.489 243 H HA -0.115 4.440 4.556 -0.002 0.000 0.293 243 H C 2.219 177.525 175.328 -0.035 0.000 1.066 243 H CA 1.015 57.032 56.048 -0.051 0.000 1.305 243 H CB 0.478 30.188 29.762 -0.086 0.000 1.386 243 H HN 0.142 nan 8.280 nan 0.000 0.551 244 V N 0.689 120.548 119.914 -0.093 0.000 2.446 244 V HA -0.168 3.950 4.120 -0.002 0.000 0.244 244 V C 2.532 178.546 176.094 -0.133 0.000 1.039 244 V CA 0.858 63.059 62.300 -0.165 0.000 1.045 244 V CB -0.188 31.570 31.823 -0.107 0.000 0.681 244 V HN 0.382 nan 8.190 nan 0.000 0.459 245 L N -0.459 120.684 121.223 -0.134 0.000 1.994 245 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 245 L C 2.592 179.443 176.870 -0.033 0.000 1.071 245 L CA 1.888 56.612 54.840 -0.193 0.000 0.745 245 L CB -0.620 41.226 42.059 -0.355 0.000 0.892 245 L HN 0.337 nan 8.230 nan 0.000 0.431 246 E N 0.198 120.406 120.200 0.013 0.000 2.147 246 E HA -0.220 4.128 4.350 -0.002 0.000 0.199 246 E C 2.134 178.762 176.600 0.045 0.000 1.005 246 E CA 1.567 58.011 56.400 0.074 0.000 0.810 246 E CB -0.099 29.670 29.700 0.116 0.000 0.736 246 E HN 0.213 nan 8.360 nan 0.000 0.460 247 S N -1.347 114.336 115.700 -0.029 0.000 2.603 247 S HA 0.047 4.515 4.470 -0.002 0.000 0.229 247 S C 1.435 176.020 174.600 -0.024 0.000 0.972 247 S CA 0.644 58.811 58.200 -0.055 0.000 0.935 247 S CB 0.266 63.357 63.200 -0.182 0.000 0.769 247 S HN 0.427 nan 8.310 nan 0.000 0.536 248 G N 0.026 108.828 108.800 0.003 0.000 3.159 248 G HA2 0.424 4.382 3.960 -0.002 0.000 0.232 248 G HA3 0.424 4.382 3.960 -0.002 0.000 0.232 248 G C 0.834 175.771 174.900 0.061 0.000 1.116 248 G CA 0.114 45.229 45.100 0.024 0.000 0.767 248 G HN 0.638 nan 8.290 nan 0.000 0.547 249 G N 0.095 108.940 108.800 0.075 0.000 2.198 249 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.257 249 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.257 249 G C 0.739 175.708 174.900 0.116 0.000 1.042 249 G CA 0.404 45.548 45.100 0.074 0.000 0.791 249 G HN 0.482 nan 8.290 nan 0.000 0.502 250 F N 0.647 120.582 119.950 -0.025 0.000 2.147 250 F HA -0.145 4.380 4.527 -0.003 0.000 0.301 250 F C 2.568 178.345 175.800 -0.039 0.000 1.084 250 F CA 2.505 60.486 58.000 -0.032 0.000 1.268 250 F CB -0.107 38.879 39.000 -0.023 0.000 1.009 250 F HN 0.343 nan 8.300 nan 0.000 0.486 251 R N -0.008 120.491 120.500 -0.001 0.000 2.070 251 R HA -0.166 4.173 4.340 -0.002 0.000 0.233 251 R C 2.705 178.911 176.300 -0.157 0.000 1.137 251 R CA 1.794 57.819 56.100 -0.126 0.000 0.945 251 R CB -0.836 29.450 30.300 -0.023 0.000 0.845 251 R HN 0.484 nan 8.270 nan 0.000 0.430 252 S N 1.602 117.251 115.700 -0.085 0.000 2.354 252 S HA -0.167 4.301 4.470 -0.002 0.000 0.219 252 S C 2.114 176.634 174.600 -0.133 0.000 1.035 252 S CA 1.272 59.420 58.200 -0.086 0.000 1.037 252 S CB -0.826 62.348 63.200 -0.044 0.000 0.956 252 S HN 0.282 nan 8.310 nan 0.000 0.428 253 L N 0.730 121.878 121.223 -0.125 0.000 2.230 253 L HA -0.174 4.164 4.340 -0.002 0.000 0.217 253 L C 2.628 179.338 176.870 -0.267 0.000 1.090 253 L CA 1.466 56.214 54.840 -0.154 0.000 0.771 253 L CB -0.868 41.130 42.059 -0.103 0.000 0.892 253 L HN 0.396 nan 8.230 nan 0.000 0.438 254 L N -1.094 119.920 121.223 -0.349 0.000 2.209 254 L HA -0.085 4.253 4.340 -0.002 0.000 0.207 254 L C 2.372 179.042 176.870 -0.333 0.000 1.094 254 L CA 0.583 55.163 54.840 -0.432 0.000 0.790 254 L CB -0.011 41.746 42.059 -0.502 0.000 0.932 254 L HN 0.175 nan 8.230 nan 0.000 0.447 255 I N -0.140 120.295 120.570 -0.226 0.000 2.130 255 I HA -0.270 3.899 4.170 -0.002 0.000 0.234 255 I C 2.070 178.100 176.117 -0.145 0.000 1.067 255 I CA 1.091 62.301 61.300 -0.151 0.000 1.339 255 I CB -0.492 37.445 38.000 -0.105 0.000 1.073 255 I HN 0.213 nan 8.210 nan 0.000 0.405 256 N N 1.093 119.717 118.700 -0.127 0.000 2.182 256 N HA -0.302 4.437 4.740 -0.002 0.000 0.200 256 N C 1.616 177.055 175.510 -0.119 0.000 0.989 256 N CA 2.094 55.083 53.050 -0.101 0.000 0.907 256 N CB -0.571 37.859 38.487 -0.095 0.000 1.048 256 N HN 0.507 nan 8.380 nan 0.000 0.494 257 A N 0.204 122.888 122.820 -0.227 0.000 1.828 257 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 257 A C 2.466 179.985 177.584 -0.109 0.000 1.203 257 A CA 1.698 53.554 52.037 -0.300 0.000 0.614 257 A CB -1.237 17.241 19.000 -0.869 0.000 0.844 257 A HN 0.104 nan 8.150 nan 0.000 0.445 258 V N 0.484 120.313 119.914 -0.142 0.000 2.222 258 V HA -0.397 3.722 4.120 -0.002 0.000 0.252 258 V C 2.628 178.751 176.094 0.049 0.000 1.060 258 V CA 3.071 65.420 62.300 0.082 0.000 1.027 258 V CB -0.779 31.061 31.823 0.027 0.000 0.644 258 V HN 0.887 nan 8.190 nan 0.000 0.448 259 E N 0.003 120.199 120.200 -0.007 0.000 2.072 259 E HA -0.335 4.014 4.350 -0.002 0.000 0.218 259 E C 2.099 178.708 176.600 0.014 0.000 1.051 259 E CA 2.455 58.853 56.400 -0.002 0.000 0.880 259 E CB -0.642 29.045 29.700 -0.021 0.000 0.783 259 E HN 0.574 nan 8.360 nan 0.000 0.473 260 A N 0.290 123.115 122.820 0.009 0.000 1.986 260 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 260 A C 2.420 180.029 177.584 0.041 0.000 1.171 260 A CA 2.333 54.382 52.037 0.021 0.000 0.640 260 A CB -1.080 17.928 19.000 0.014 0.000 0.811 260 A HN 0.429 nan 8.150 nan 0.000 0.451 261 S N -1.653 114.090 115.700 0.072 0.000 2.383 261 S HA -0.180 4.289 4.470 -0.002 0.000 0.227 261 S C 2.017 176.643 174.600 0.043 0.000 1.026 261 S CA 1.432 59.677 58.200 0.075 0.000 0.981 261 S CB -0.885 62.388 63.200 0.122 0.000 0.818 261 S HN 0.715 nan 8.310 nan 0.000 0.472 262 C N 1.213 120.538 119.300 0.041 0.000 2.462 262 C HA 0.097 4.556 4.460 -0.002 0.000 0.278 262 C C 2.466 177.468 174.990 0.021 0.000 1.253 262 C CA 0.781 59.815 59.018 0.026 0.000 1.713 262 C CB -1.556 26.197 27.740 0.023 0.000 2.049 262 C HN 0.717 nan 8.230 nan 0.000 0.477 263 I N 0.766 121.347 120.570 0.020 0.000 2.264 263 I HA -0.183 3.986 4.170 -0.002 0.000 0.248 263 I C 2.724 178.852 176.117 0.019 0.000 1.111 263 I CA 1.743 63.053 61.300 0.017 0.000 1.382 263 I CB -0.714 37.294 38.000 0.014 0.000 1.060 263 I HN 0.336 nan 8.210 nan 0.000 0.418 264 R N 1.181 121.694 120.500 0.021 0.000 2.092 264 R HA -0.103 4.236 4.340 -0.002 0.000 0.231 264 R C 2.091 178.403 176.300 0.020 0.000 1.119 264 R CA 1.860 57.973 56.100 0.021 0.000 0.970 264 R CB -0.934 29.380 30.300 0.023 0.000 0.864 264 R HN 0.150 nan 8.270 nan 0.000 0.440 265 T N 0.258 114.823 114.554 0.018 0.000 3.035 265 T HA 0.035 4.384 4.350 -0.002 0.000 0.268 265 T C 1.485 176.196 174.700 0.019 0.000 1.109 265 T CA 1.008 63.118 62.100 0.016 0.000 1.119 265 T CB -0.057 68.818 68.868 0.012 0.000 0.900 265 T HN 0.283 nan 8.240 nan 0.000 0.503 266 R N 0.928 121.439 120.500 0.019 0.000 2.041 266 R HA 0.108 4.446 4.340 -0.002 0.000 0.221 266 R C 2.430 178.743 176.300 0.022 0.000 1.196 266 R CA 0.844 56.956 56.100 0.020 0.000 0.969 266 R CB -0.147 30.164 30.300 0.017 0.000 0.858 266 R HN 0.388 nan 8.270 nan 0.000 0.444 267 E N 0.972 121.185 120.200 0.021 0.000 2.339 267 E HA -0.252 4.096 4.350 -0.002 0.000 0.201 267 E C 1.733 178.349 176.600 0.027 0.000 1.015 267 E CA 0.834 57.247 56.400 0.023 0.000 0.841 267 E CB -0.119 29.593 29.700 0.021 0.000 0.754 267 E HN 0.121 nan 8.360 nan 0.000 0.508 268 L N 0.886 122.125 121.223 0.028 0.000 1.993 268 L HA -0.197 4.142 4.340 -0.002 0.000 0.206 268 L C 2.512 179.405 176.870 0.039 0.000 1.074 268 L CA 1.955 56.815 54.840 0.033 0.000 0.746 268 L CB -0.470 41.605 42.059 0.027 0.000 0.896 268 L HN -0.018 nan 8.230 nan 0.000 0.435 269 Q N -0.862 118.959 119.800 0.035 0.000 2.297 269 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 269 Q C 1.613 177.634 176.000 0.035 0.000 0.962 269 Q CA 1.473 57.299 55.803 0.037 0.000 0.879 269 Q CB -0.273 28.485 28.738 0.033 0.000 0.947 269 Q HN 0.443 nan 8.270 nan 0.000 0.462 270 S N 0.439 116.157 115.700 0.030 0.000 2.881 270 S HA 0.080 4.548 4.470 -0.002 0.000 0.228 270 S C 0.668 175.285 174.600 0.029 0.000 0.965 270 S CA 0.774 58.990 58.200 0.027 0.000 0.998 270 S CB -0.486 62.727 63.200 0.023 0.000 0.795 270 S HN 0.703 nan 8.310 nan 0.000 0.518 271 M N -3.086 116.535 119.600 0.035 0.000 3.407 271 M HA 0.466 4.945 4.480 -0.002 0.000 0.510 271 M C 0.501 176.830 176.300 0.048 0.000 1.531 271 M CA -0.217 55.106 55.300 0.038 0.000 0.783 271 M CB 0.002 32.623 32.600 0.035 0.000 1.750 271 M HN 0.045 nan 8.290 nan 0.000 0.609 272 A N 0.829 123.680 122.820 0.053 0.000 2.308 272 A HA 0.304 4.622 4.320 -0.002 0.000 0.217 272 A C 0.865 178.488 177.584 0.065 0.000 1.216 272 A CA 0.949 53.026 52.037 0.067 0.000 0.864 272 A CB -0.290 18.752 19.000 0.069 0.000 0.902 272 A HN 0.699 nan 8.150 nan 0.000 0.499 273 D N -2.175 118.256 120.400 0.052 0.000 2.489 273 D HA 0.042 4.681 4.640 -0.002 0.000 0.231 273 D C 1.516 177.840 176.300 0.040 0.000 1.114 273 D CA 0.197 54.225 54.000 0.047 0.000 0.842 273 D CB -0.186 40.637 40.800 0.039 0.000 1.133 273 D HN 0.424 nan 8.370 nan 0.000 0.506 274 Q N 0.891 120.714 119.800 0.038 0.000 1.922 274 Q HA 0.139 4.477 4.340 -0.002 0.000 0.224 274 Q C 0.430 176.449 176.000 0.033 0.000 0.973 274 Q CA 0.255 56.077 55.803 0.032 0.000 0.858 274 Q CB -0.040 28.715 28.738 0.028 0.000 0.910 274 Q HN 0.216 nan 8.270 nan 0.000 0.456 275 E N 0.000 120.221 120.200 0.034 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.420 56.400 0.034 0.000 0.976 275 E CB 0.000 29.720 29.700 0.033 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440