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 1kfk_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.687 174.700 -0.022 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 3 T N -0.954 113.587 114.554 -0.022 0.000 2.841 3 T HA 0.675 5.025 4.350 -0.000 0.000 0.296 3 T C 0.818 175.518 174.700 0.000 0.000 1.166 3 T CA -1.014 61.086 62.100 -0.000 0.000 1.007 3 T CB 1.287 70.157 68.868 0.003 0.000 1.253 3 T HN 0.611 nan 8.240 nan 0.000 0.511 4 L N -0.409 120.831 121.223 0.028 0.000 2.168 4 L HA 0.311 4.651 4.340 -0.000 0.000 0.203 4 L C 0.234 177.115 176.870 0.019 0.000 1.078 4 L CA 0.350 55.201 54.840 0.018 0.000 0.780 4 L CB -0.180 41.892 42.059 0.021 0.000 0.939 4 L HN 0.359 nan 8.230 nan 0.000 0.451 5 L N -0.489 120.773 121.223 0.065 0.000 2.313 5 L HA 0.315 4.655 4.340 -0.000 0.000 0.268 5 L C -0.059 176.723 176.870 -0.147 0.000 1.010 5 L CA -0.494 54.360 54.840 0.023 0.000 0.814 5 L CB 0.633 42.780 42.059 0.147 0.000 1.304 5 L HN 0.011 nan 8.230 nan 0.000 0.441 6 N N 2.250 120.819 118.700 -0.218 0.000 2.452 6 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 6 N C -1.953 173.171 175.510 -0.642 0.000 1.209 6 N CA -1.082 51.769 53.050 -0.331 0.000 0.929 6 N CB 1.269 39.589 38.487 -0.279 0.000 1.063 6 N HN 0.279 nan 8.380 nan 0.000 0.472 7 P HA 0.072 nan 4.420 nan 0.000 0.236 7 P C -0.734 176.127 177.300 -0.732 0.000 1.177 7 P CA 0.819 63.294 63.100 -1.042 0.000 0.773 7 P CB 0.110 31.361 31.700 -0.748 0.000 0.878 8 Y N -1.206 118.807 120.300 -0.478 0.000 2.446 8 Y HA 0.494 5.044 4.550 -0.001 0.000 0.338 8 Y C 0.002 175.561 175.900 -0.568 0.000 1.055 8 Y CA -0.852 57.045 58.100 -0.338 0.000 1.101 8 Y CB 1.110 39.456 38.460 -0.190 0.000 1.221 8 Y HN -0.291 nan 8.280 nan 0.000 0.460 9 F N 1.952 121.921 119.950 0.031 0.000 2.434 9 F HA 0.520 5.047 4.527 -0.000 0.000 0.367 9 F C 0.843 176.499 175.800 -0.240 0.000 1.093 9 F CA -0.364 57.462 58.000 -0.289 0.000 1.085 9 F CB 0.916 39.866 39.000 -0.084 0.000 1.322 9 F HN 0.776 nan 8.300 nan 0.000 0.452 10 G N 3.031 111.650 108.800 -0.302 0.000 2.565 10 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 10 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 10 G C 1.088 175.979 174.900 -0.015 0.000 1.165 10 G CA 0.575 45.698 45.100 0.039 0.000 0.977 10 G HN 0.684 nan 8.290 nan 0.000 0.546 11 E N 0.122 120.217 120.200 -0.174 0.000 2.472 11 E HA 0.341 4.691 4.350 -0.000 0.000 0.196 11 E C 0.206 176.717 176.600 -0.148 0.000 1.033 11 E CA -0.118 56.082 56.400 -0.333 0.000 0.886 11 E CB 0.135 29.517 29.700 -0.529 0.000 0.944 11 E HN 0.364 nan 8.360 nan 0.000 0.492 12 F N 1.162 121.345 119.950 0.387 0.000 2.385 12 F HA 0.584 5.111 4.527 -0.000 0.000 0.336 12 F C 1.319 177.361 175.800 0.403 0.000 1.100 12 F CA 0.406 58.637 58.000 0.384 0.000 1.116 12 F CB 1.688 40.864 39.000 0.293 0.000 1.166 12 F HN 0.148 nan 8.300 nan 0.000 0.511 13 G N 0.554 109.613 108.800 0.431 0.000 2.541 13 G HA2 0.432 4.392 3.960 -0.000 0.000 0.208 13 G HA3 0.432 4.392 3.960 -0.000 0.000 0.208 13 G C -0.001 174.780 174.900 -0.199 0.000 1.191 13 G CA -0.103 45.070 45.100 0.121 0.000 1.217 13 G HN 1.898 nan 8.290 nan 0.000 0.566 14 G N -1.110 107.180 108.800 -0.850 0.000 2.698 14 G HA2 0.303 4.263 3.960 -0.000 0.000 0.225 14 G HA3 0.303 4.263 3.960 -0.000 0.000 0.225 14 G C -0.071 174.665 174.900 -0.275 0.000 1.345 14 G CA 0.515 45.111 45.100 -0.840 0.000 0.871 14 G HN 1.638 nan 8.290 nan 0.000 0.540 15 M N 0.160 119.569 119.600 -0.318 0.000 2.389 15 M HA 0.328 4.808 4.480 -0.000 0.000 0.206 15 M C -1.129 175.051 176.300 -0.201 0.000 0.976 15 M CA -0.125 55.083 55.300 -0.154 0.000 0.648 15 M CB 1.272 33.802 32.600 -0.116 0.000 1.474 15 M HN 0.408 nan 8.290 nan 0.000 0.398 16 Y N 1.777 122.069 120.300 -0.014 0.000 2.667 16 Y HA 0.381 4.930 4.550 -0.000 0.000 0.340 16 Y C 0.417 176.312 175.900 -0.007 0.000 1.303 16 Y CA -0.751 57.353 58.100 0.008 0.000 1.769 16 Y CB -0.167 38.315 38.460 0.037 0.000 1.804 16 Y HN 0.334 nan 8.280 nan 0.000 0.451 17 V N -1.105 118.846 119.914 0.061 0.000 3.001 17 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 17 V C -2.618 173.481 176.094 0.008 0.000 1.099 17 V CA -3.376 58.942 62.300 0.030 0.000 0.989 17 V CB 1.678 33.498 31.823 -0.005 0.000 1.040 17 V HN 0.111 nan 8.190 nan 0.000 0.434 18 P HA 0.151 nan 4.420 nan 0.000 0.267 18 P C 0.503 177.779 177.300 -0.040 0.000 1.200 18 P CA 0.131 63.227 63.100 -0.006 0.000 0.772 18 P CB 0.575 32.272 31.700 -0.005 0.000 0.855 19 Q N 2.789 122.569 119.800 -0.033 0.000 2.156 19 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 19 Q C 1.653 177.607 176.000 -0.076 0.000 0.995 19 Q CA 1.740 57.514 55.803 -0.049 0.000 0.877 19 Q CB -1.001 27.718 28.738 -0.030 0.000 0.920 19 Q HN 0.585 nan 8.270 nan 0.000 0.416 20 I N -0.708 119.823 120.570 -0.065 0.000 2.502 20 I HA -0.264 3.905 4.170 -0.000 0.000 0.258 20 I C 1.332 177.335 176.117 -0.190 0.000 1.172 20 I CA 1.055 62.309 61.300 -0.076 0.000 1.430 20 I CB 0.107 38.087 38.000 -0.034 0.000 1.086 20 I HN 0.294 nan 8.210 nan 0.000 0.440 21 L N -0.469 120.610 121.223 -0.241 0.000 2.554 21 L HA -0.027 4.313 4.340 -0.000 0.000 0.225 21 L C 2.265 178.880 176.870 -0.426 0.000 1.104 21 L CA -0.182 54.395 54.840 -0.438 0.000 0.866 21 L CB -0.124 41.748 42.059 -0.311 0.000 1.047 21 L HN 0.212 nan 8.230 nan 0.000 0.468 22 M N 0.205 119.653 119.600 -0.253 0.000 2.082 22 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 22 M C -0.218 175.947 176.300 -0.225 0.000 1.069 22 M CA 2.145 57.332 55.300 -0.190 0.000 1.102 22 M CB -2.214 30.314 32.600 -0.120 0.000 1.336 22 M HN 0.014 nan 8.290 nan 0.000 0.404 23 P HA -0.097 nan 4.420 nan 0.000 0.218 23 P C 1.285 178.411 177.300 -0.291 0.000 1.148 23 P CA 1.994 64.972 63.100 -0.203 0.000 0.822 23 P CB -0.193 31.439 31.700 -0.114 0.000 0.784 24 A N -1.026 121.391 122.820 -0.672 0.000 1.898 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 24 A C 1.994 179.458 177.584 -0.200 0.000 1.181 24 A CA 1.391 53.021 52.037 -0.679 0.000 0.620 24 A CB -1.534 16.517 19.000 -1.580 0.000 0.819 24 A HN 0.056 nan 8.150 nan 0.000 0.442 25 L N 0.480 121.598 121.223 -0.176 0.000 2.017 25 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 25 L C 2.088 178.927 176.870 -0.051 0.000 1.073 25 L CA 1.996 56.827 54.840 -0.016 0.000 0.745 25 L CB -1.410 40.641 42.059 -0.014 0.000 0.894 25 L HN 0.488 nan 8.230 nan 0.000 0.432 26 N N -1.116 117.545 118.700 -0.065 0.000 2.069 26 N HA -0.271 4.468 4.740 -0.000 0.000 0.191 26 N C 1.790 177.286 175.510 -0.022 0.000 1.031 26 N CA 1.136 54.162 53.050 -0.039 0.000 0.852 26 N CB -0.142 38.321 38.487 -0.040 0.000 1.018 26 N HN 0.470 nan 8.380 nan 0.000 0.423 27 Q N 0.955 120.749 119.800 -0.010 0.000 2.096 27 Q HA -0.188 4.151 4.340 -0.000 0.000 0.204 27 Q C 2.177 178.195 176.000 0.029 0.000 0.982 27 Q CA 1.176 56.995 55.803 0.026 0.000 0.850 27 Q CB -0.092 28.689 28.738 0.072 0.000 0.901 27 Q HN 0.305 nan 8.270 nan 0.000 0.422 28 L N 1.329 122.575 121.223 0.038 0.000 2.017 28 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 28 L C 2.293 179.129 176.870 -0.057 0.000 1.073 28 L CA 2.375 57.220 54.840 0.008 0.000 0.745 28 L CB -0.732 41.337 42.059 0.017 0.000 0.894 28 L HN 0.386 nan 8.230 nan 0.000 0.432 29 E N -0.564 119.581 120.200 -0.091 0.000 2.058 29 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 29 E C 2.134 178.745 176.600 0.018 0.000 0.997 29 E CA 1.635 57.987 56.400 -0.079 0.000 0.801 29 E CB -0.210 29.435 29.700 -0.092 0.000 0.746 29 E HN 0.704 nan 8.360 nan 0.000 0.450 30 E N -0.188 120.009 120.200 -0.005 0.000 2.077 30 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 30 E C 1.920 178.501 176.600 -0.033 0.000 0.989 30 E CA 1.106 57.497 56.400 -0.014 0.000 0.800 30 E CB -0.168 29.524 29.700 -0.013 0.000 0.746 30 E HN 0.343 nan 8.360 nan 0.000 0.452 31 A N 0.406 123.214 122.820 -0.021 0.000 1.930 31 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 31 A C 1.957 179.486 177.584 -0.093 0.000 1.175 31 A CA 1.190 53.198 52.037 -0.049 0.000 0.627 31 A CB -0.775 18.211 19.000 -0.023 0.000 0.815 31 A HN 0.517 nan 8.150 nan 0.000 0.443 32 F N 0.828 120.656 119.950 -0.202 0.000 2.113 32 F HA -0.129 4.397 4.527 -0.001 0.000 0.297 32 F C 2.203 177.865 175.800 -0.230 0.000 1.103 32 F CA 1.874 59.721 58.000 -0.254 0.000 1.248 32 F CB -0.531 38.303 39.000 -0.276 0.000 0.999 32 F HN 0.014 nan 8.300 nan 0.000 0.475 33 V N -0.375 119.365 119.914 -0.291 0.000 2.332 33 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 33 V C 2.715 178.611 176.094 -0.331 0.000 1.055 33 V CA 2.109 64.202 62.300 -0.346 0.000 1.038 33 V CB -1.238 30.505 31.823 -0.133 0.000 0.651 33 V HN 0.540 nan 8.190 nan 0.000 0.450 34 S N -0.210 115.342 115.700 -0.246 0.000 2.355 34 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 34 S C 2.130 176.561 174.600 -0.282 0.000 1.031 34 S CA 1.567 59.645 58.200 -0.204 0.000 0.993 34 S CB -0.347 62.771 63.200 -0.137 0.000 0.859 34 S HN 0.616 nan 8.310 nan 0.000 0.453 35 A N 1.013 123.568 122.820 -0.441 0.000 1.972 35 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 35 A C 2.152 179.380 177.584 -0.594 0.000 1.169 35 A CA 1.292 52.894 52.037 -0.724 0.000 0.635 35 A CB -0.570 17.572 19.000 -1.430 0.000 0.810 35 A HN 0.577 nan 8.150 nan 0.000 0.446 36 Q N -0.437 119.023 119.800 -0.568 0.000 2.369 36 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 36 Q C 1.087 176.972 176.000 -0.191 0.000 0.963 36 Q CA 0.872 56.441 55.803 -0.390 0.000 0.894 36 Q CB -0.037 28.329 28.738 -0.620 0.000 0.965 36 Q HN 0.491 nan 8.270 nan 0.000 0.475 37 K N 0.432 120.722 120.400 -0.183 0.000 2.353 37 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 37 K C -0.065 176.506 176.600 -0.047 0.000 1.031 37 K CA 0.007 56.236 56.287 -0.096 0.000 1.079 37 K CB 0.541 32.981 32.500 -0.100 0.000 0.857 37 K HN 0.029 nan 8.250 nan 0.000 0.535 38 D N 1.905 122.280 120.400 -0.042 0.000 2.411 38 D HA 0.121 4.761 4.640 -0.000 0.000 0.225 38 D C -1.945 174.416 176.300 0.103 0.000 1.156 38 D CA -2.331 51.686 54.000 0.029 0.000 0.874 38 D CB 1.669 42.494 40.800 0.040 0.000 1.034 38 D HN -0.149 nan 8.370 nan 0.000 0.502 39 P HA -0.140 nan 4.420 nan 0.000 0.218 39 P C 1.104 178.460 177.300 0.093 0.000 1.148 39 P CA 0.879 64.025 63.100 0.077 0.000 0.822 39 P CB 0.404 32.131 31.700 0.044 0.000 0.784 40 E N -1.582 118.673 120.200 0.091 0.000 2.072 40 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 40 E C 1.777 178.440 176.600 0.106 0.000 0.985 40 E CA 0.740 57.187 56.400 0.078 0.000 0.801 40 E CB -0.492 29.247 29.700 0.065 0.000 0.750 40 E HN 0.119 nan 8.360 nan 0.000 0.452 41 F N 1.534 121.491 119.950 0.012 0.000 2.102 41 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 41 F C 2.321 178.162 175.800 0.068 0.000 1.105 41 F CA 1.445 59.455 58.000 0.017 0.000 1.239 41 F CB -0.071 38.929 39.000 0.001 0.000 0.991 41 F HN 0.016 nan 8.300 nan 0.000 0.474 42 Q N 0.630 120.629 119.800 0.332 0.000 2.084 42 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 42 Q C 2.521 178.584 176.000 0.105 0.000 0.978 42 Q CA 1.534 57.496 55.803 0.265 0.000 0.844 42 Q CB -1.252 27.619 28.738 0.221 0.000 0.898 42 Q HN 0.556 nan 8.270 nan 0.000 0.426 43 A N 0.910 123.764 122.820 0.057 0.000 1.877 43 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 43 A C 2.116 179.685 177.584 -0.026 0.000 1.186 43 A CA 1.742 53.785 52.037 0.010 0.000 0.620 43 A CB -0.611 18.395 19.000 0.010 0.000 0.822 43 A HN 0.428 nan 8.150 nan 0.000 0.443 44 Q N -1.971 117.791 119.800 -0.062 0.000 2.119 44 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 44 Q C 1.863 177.810 176.000 -0.088 0.000 0.972 44 Q CA 1.607 57.346 55.803 -0.107 0.000 0.847 44 Q CB -0.236 28.394 28.738 -0.179 0.000 0.903 44 Q HN 0.613 nan 8.270 nan 0.000 0.433 45 F N 0.678 120.420 119.950 -0.347 0.000 2.146 45 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 45 F C 2.011 177.712 175.800 -0.165 0.000 1.096 45 F CA 1.237 59.037 58.000 -0.333 0.000 1.275 45 F CB -0.896 37.865 39.000 -0.399 0.000 1.008 45 F HN 0.129 nan 8.300 nan 0.000 0.480 46 A N -0.214 122.528 122.820 -0.131 0.000 1.933 46 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 46 A C 1.955 179.465 177.584 -0.122 0.000 1.175 46 A CA 1.916 53.837 52.037 -0.194 0.000 0.628 46 A CB -1.230 17.708 19.000 -0.104 0.000 0.814 46 A HN 0.477 nan 8.150 nan 0.000 0.444 47 D N -0.171 120.186 120.400 -0.071 0.000 2.097 47 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 47 D C 1.826 178.108 176.300 -0.030 0.000 0.989 47 D CA 1.408 55.380 54.000 -0.046 0.000 0.827 47 D CB -0.195 40.581 40.800 -0.040 0.000 0.966 47 D HN 0.417 nan 8.370 nan 0.000 0.456 48 L N -0.139 121.070 121.223 -0.025 0.000 2.056 48 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 48 L C 2.611 179.519 176.870 0.064 0.000 1.078 48 L CA 0.598 55.452 54.840 0.024 0.000 0.749 48 L CB -0.426 41.636 42.059 0.005 0.000 0.901 48 L HN 0.202 nan 8.230 nan 0.000 0.433 49 L N -0.131 121.066 121.223 -0.045 0.000 2.046 49 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 49 L C 2.715 179.559 176.870 -0.043 0.000 1.077 49 L CA 1.453 56.246 54.840 -0.079 0.000 0.747 49 L CB -0.442 41.450 42.059 -0.278 0.000 0.896 49 L HN 0.274 nan 8.230 nan 0.000 0.432 50 K N -0.029 120.339 120.400 -0.052 0.000 2.044 50 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 50 K C 1.685 178.274 176.600 -0.019 0.000 1.045 50 K CA 1.151 57.415 56.287 -0.038 0.000 0.951 50 K CB 0.116 32.589 32.500 -0.045 0.000 0.738 50 K HN 0.249 nan 8.250 nan 0.000 0.443 51 N N -0.546 118.154 118.700 0.000 0.000 2.422 51 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 51 N C 0.972 176.505 175.510 0.038 0.000 1.080 51 N CA 0.630 53.685 53.050 0.008 0.000 0.893 51 N CB 0.318 38.810 38.487 0.009 0.000 0.973 51 N HN 0.303 nan 8.380 nan 0.000 0.456 52 Y N 0.506 120.754 120.300 -0.086 0.000 2.678 52 Y HA 0.407 4.957 4.550 -0.000 0.000 0.274 52 Y C 2.088 177.904 175.900 -0.139 0.000 1.114 52 Y CA 0.483 58.507 58.100 -0.127 0.000 1.274 52 Y CB -0.227 38.173 38.460 -0.100 0.000 1.438 52 Y HN -0.064 nan 8.280 nan 0.000 0.493 53 A N -0.193 122.619 122.820 -0.013 0.000 2.072 53 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 53 A C 1.730 179.292 177.584 -0.037 0.000 1.156 53 A CA 1.085 53.109 52.037 -0.021 0.000 0.701 53 A CB -1.112 17.954 19.000 0.109 0.000 0.816 53 A HN 1.082 nan 8.150 nan 0.000 0.458 54 G N -0.829 107.941 108.800 -0.049 0.000 2.130 54 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 54 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 54 G C 0.120 175.008 174.900 -0.020 0.000 0.999 54 G CA 0.028 45.105 45.100 -0.039 0.000 0.686 54 G HN 0.561 nan 8.290 nan 0.000 0.515 55 R N 0.665 121.152 120.500 -0.023 0.000 2.560 55 R HA 0.461 4.800 4.340 -0.000 0.000 0.270 55 R C -2.014 174.269 176.300 -0.028 0.000 1.074 55 R CA -1.211 54.874 56.100 -0.025 0.000 1.140 55 R CB 0.809 31.081 30.300 -0.046 0.000 1.073 55 R HN 0.231 nan 8.270 nan 0.000 0.527 56 P HA 0.040 nan 4.420 nan 0.000 0.277 56 P C -0.443 176.857 177.300 0.000 0.000 1.240 56 P CA -0.321 62.772 63.100 -0.013 0.000 0.798 56 P CB 0.907 32.600 31.700 -0.011 0.000 0.979 57 T N -1.154 113.406 114.554 0.012 0.000 2.899 57 T HA 0.572 4.921 4.350 -0.000 0.000 0.284 57 T C 0.520 175.235 174.700 0.026 0.000 1.004 57 T CA -0.744 61.368 62.100 0.021 0.000 1.043 57 T CB 0.580 69.467 68.868 0.033 0.000 1.013 57 T HN 0.541 nan 8.240 nan 0.000 0.518 58 A N 1.352 124.190 122.820 0.030 0.000 2.346 58 A HA 0.592 4.912 4.320 -0.000 0.000 0.252 58 A C -0.243 177.375 177.584 0.057 0.000 1.089 58 A CA -0.723 51.338 52.037 0.039 0.000 0.797 58 A CB -0.025 18.997 19.000 0.037 0.000 1.047 58 A HN 0.916 nan 8.150 nan 0.000 0.494 59 L N 0.980 122.248 121.223 0.075 0.000 2.345 59 L HA 0.462 4.802 4.340 -0.000 0.000 0.274 59 L C -0.281 176.708 176.870 0.198 0.000 0.999 59 L CA 0.266 55.177 54.840 0.117 0.000 0.849 59 L CB 1.412 43.507 42.059 0.061 0.000 1.220 59 L HN 0.616 nan 8.230 nan 0.000 0.422 60 T N 4.200 118.861 114.554 0.178 0.000 2.771 60 T HA 0.271 4.621 4.350 -0.000 0.000 0.291 60 T C -0.182 174.565 174.700 0.078 0.000 0.954 60 T CA -0.381 61.796 62.100 0.129 0.000 1.045 60 T CB 0.860 69.758 68.868 0.050 0.000 0.917 60 T HN 0.467 nan 8.240 nan 0.000 0.484 61 K N 2.142 122.499 120.400 -0.070 0.000 2.276 61 K HA 0.322 4.642 4.320 -0.000 0.000 0.283 61 K C -0.956 175.487 176.600 -0.261 0.000 1.044 61 K CA -0.578 55.407 56.287 -0.503 0.000 0.944 61 K CB 0.319 32.486 32.500 -0.555 0.000 1.012 61 K HN 0.609 nan 8.250 nan 0.000 0.472 62 C N 5.417 124.561 119.300 -0.260 0.000 2.242 62 C HA 0.225 4.685 4.460 -0.000 0.000 0.317 62 C C 1.190 176.094 174.990 -0.144 0.000 1.087 62 C CA -0.656 58.276 59.018 -0.145 0.000 1.535 62 C CB -0.156 27.526 27.740 -0.098 0.000 1.893 62 C HN 0.955 nan 8.230 nan 0.000 0.426 63 Q N 1.108 120.834 119.800 -0.123 0.000 2.123 63 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 63 Q C 1.679 177.629 176.000 -0.083 0.000 0.966 63 Q CA 1.202 56.942 55.803 -0.104 0.000 0.845 63 Q CB 0.111 28.799 28.738 -0.084 0.000 0.907 63 Q HN 0.681 nan 8.270 nan 0.000 0.439 64 N N 1.016 119.678 118.700 -0.062 0.000 2.166 64 N HA -0.119 4.620 4.740 -0.000 0.000 0.186 64 N C 1.741 177.177 175.510 -0.124 0.000 1.019 64 N CA 1.068 54.082 53.050 -0.059 0.000 0.856 64 N CB -0.151 38.342 38.487 0.010 0.000 0.993 64 N HN 0.261 nan 8.380 nan 0.000 0.426 65 I N 0.696 121.203 120.570 -0.104 0.000 2.286 65 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 65 I C 1.804 177.840 176.117 -0.135 0.000 1.115 65 I CA 1.381 62.601 61.300 -0.132 0.000 1.392 65 I CB -0.355 37.601 38.000 -0.074 0.000 1.065 65 I HN 0.264 nan 8.210 nan 0.000 0.418 66 T N -1.551 112.936 114.554 -0.112 0.000 3.086 66 T HA 0.388 4.738 4.350 -0.000 0.000 0.250 66 T C 0.863 175.509 174.700 -0.090 0.000 1.074 66 T CA -0.070 61.972 62.100 -0.097 0.000 0.988 66 T CB -0.194 68.620 68.868 -0.089 0.000 0.988 66 T HN 0.186 nan 8.240 nan 0.000 0.530 67 A N 0.794 123.556 122.820 -0.097 0.000 2.587 67 A HA 0.460 4.780 4.320 -0.000 0.000 0.235 67 A C 1.751 179.291 177.584 -0.073 0.000 1.044 67 A CA 0.489 52.478 52.037 -0.080 0.000 0.754 67 A CB -1.179 17.771 19.000 -0.083 0.000 0.968 67 A HN 1.613 nan 8.150 nan 0.000 0.509 68 G N 1.299 110.065 108.800 -0.056 0.000 2.159 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.256 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.256 68 G C 0.505 175.378 174.900 -0.045 0.000 0.977 68 G CA 1.211 46.282 45.100 -0.048 0.000 0.652 68 G HN 2.519 nan 8.290 nan 0.000 0.531 69 T N -3.761 110.764 114.554 -0.048 0.000 2.864 69 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 69 T C 0.560 175.236 174.700 -0.039 0.000 1.082 69 T CA -0.657 61.417 62.100 -0.044 0.000 1.009 69 T CB 1.666 70.503 68.868 -0.051 0.000 1.234 69 T HN 0.104 nan 8.240 nan 0.000 0.526 70 R N 0.156 120.636 120.500 -0.034 0.000 2.515 70 R HA 0.252 4.592 4.340 -0.000 0.000 0.294 70 R C -0.161 176.122 176.300 -0.028 0.000 1.021 70 R CA -0.221 55.862 56.100 -0.028 0.000 1.081 70 R CB 0.164 30.451 30.300 -0.022 0.000 1.263 70 R HN 0.562 nan 8.270 nan 0.000 0.557 71 T N 0.922 115.454 114.554 -0.037 0.000 2.799 71 T HA 0.226 4.575 4.350 -0.000 0.000 0.286 71 T C 0.022 174.696 174.700 -0.043 0.000 0.973 71 T CA 0.078 62.156 62.100 -0.037 0.000 1.035 71 T CB 1.969 70.809 68.868 -0.046 0.000 0.932 71 T HN -0.087 nan 8.240 nan 0.000 0.469 72 T N 4.080 118.618 114.554 -0.027 0.000 2.770 72 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 72 T C -0.828 173.850 174.700 -0.037 0.000 0.988 72 T CA -0.556 61.517 62.100 -0.046 0.000 0.957 72 T CB 0.786 69.661 68.868 0.012 0.000 0.930 72 T HN 0.298 nan 8.240 nan 0.000 0.443 73 L N 4.392 125.543 121.223 -0.120 0.000 2.341 73 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 73 L C -1.777 174.987 176.870 -0.177 0.000 1.005 73 L CA -0.666 54.129 54.840 -0.076 0.000 0.818 73 L CB 0.944 42.963 42.059 -0.066 0.000 1.259 73 L HN 0.582 nan 8.230 nan 0.000 0.418 74 Y N 4.549 124.844 120.300 -0.008 0.000 2.446 74 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 74 Y C -0.740 175.164 175.900 0.006 0.000 0.984 74 Y CA -0.627 57.474 58.100 0.001 0.000 1.058 74 Y CB 2.118 40.583 38.460 0.007 0.000 1.220 74 Y HN 0.396 nan 8.280 nan 0.000 0.455 75 L N 3.532 124.858 121.223 0.171 0.000 2.325 75 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 75 L C -0.617 176.317 176.870 0.108 0.000 1.004 75 L CA -1.217 53.686 54.840 0.105 0.000 0.823 75 L CB 1.603 43.694 42.059 0.054 0.000 1.236 75 L HN 0.384 nan 8.230 nan 0.000 0.415 76 K N 3.807 124.263 120.400 0.093 0.000 2.338 76 K HA 0.128 4.448 4.320 -0.000 0.000 0.290 76 K C 0.086 176.723 176.600 0.063 0.000 1.069 76 K CA -0.104 56.231 56.287 0.080 0.000 0.941 76 K CB 0.378 32.926 32.500 0.082 0.000 1.023 76 K HN 0.265 nan 8.250 nan 0.000 0.477 77 R N 4.367 124.901 120.500 0.058 0.000 4.576 77 R HA 0.017 4.356 4.340 -0.000 0.000 0.185 77 R C -0.094 176.234 176.300 0.047 0.000 1.837 77 R CA -0.027 56.100 56.100 0.045 0.000 1.520 77 R CB -0.125 30.198 30.300 0.038 0.000 1.403 77 R HN 0.633 nan 8.270 nan 0.000 0.831 78 E N 0.965 121.200 120.200 0.057 0.000 2.418 78 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 78 E C 1.019 177.660 176.600 0.067 0.000 1.026 78 E CA 0.642 57.087 56.400 0.075 0.000 0.862 78 E CB 0.184 29.950 29.700 0.109 0.000 0.799 78 E HN 0.531 nan 8.360 nan 0.000 0.518 79 D N 0.112 120.542 120.400 0.050 0.000 2.350 79 D HA -0.148 4.491 4.640 -0.000 0.000 0.216 79 D C 1.541 177.854 176.300 0.022 0.000 0.968 79 D CA 0.396 54.417 54.000 0.036 0.000 0.894 79 D CB -0.131 40.682 40.800 0.023 0.000 0.909 79 D HN 0.253 nan 8.370 nan 0.000 0.520 80 L N -0.120 121.118 121.223 0.025 0.000 2.607 80 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 80 L C 0.711 177.594 176.870 0.021 0.000 1.123 80 L CA -0.489 54.361 54.840 0.017 0.000 0.890 80 L CB 0.141 42.210 42.059 0.016 0.000 1.103 80 L HN 0.003 nan 8.230 nan 0.000 0.468 81 L N -0.085 121.156 121.223 0.030 0.000 2.436 81 L HA 0.139 4.479 4.340 -0.000 0.000 0.265 81 L C 0.503 177.395 176.870 0.036 0.000 1.168 81 L CA -0.099 54.765 54.840 0.039 0.000 0.815 81 L CB 0.376 42.467 42.059 0.053 0.000 1.109 81 L HN 0.034 nan 8.230 nan 0.000 0.462 82 H N 3.146 122.173 119.070 -0.071 0.000 3.107 82 H HA 0.377 4.933 4.556 -0.000 0.000 0.301 82 H C 0.966 176.255 175.328 -0.065 0.000 0.981 82 H CA 0.889 56.867 56.048 -0.117 0.000 1.443 82 H CB 0.228 29.837 29.762 -0.256 0.000 1.479 82 H HN 0.749 nan 8.280 nan 0.000 0.564 83 G N 2.547 111.076 108.800 -0.453 0.000 2.238 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 83 G C 1.218 176.029 174.900 -0.149 0.000 0.996 83 G CA 0.484 45.378 45.100 -0.342 0.000 0.632 83 G HN 1.765 nan 8.290 nan 0.000 0.503 84 G N -0.781 107.966 108.800 -0.087 0.000 2.176 84 G HA2 0.324 4.284 3.960 -0.000 0.000 0.253 84 G HA3 0.324 4.284 3.960 -0.000 0.000 0.253 84 G C 0.639 175.542 174.900 0.005 0.000 0.979 84 G CA 1.265 46.347 45.100 -0.030 0.000 0.641 84 G HN 2.495 nan 8.290 nan 0.000 0.530 85 A N -1.001 121.819 122.820 0.001 0.000 2.594 85 A HA 0.748 5.067 4.320 -0.000 0.000 0.291 85 A C 0.882 178.488 177.584 0.036 0.000 1.105 85 A CA 0.577 52.642 52.037 0.047 0.000 0.694 85 A CB 0.234 19.243 19.000 0.015 0.000 1.291 85 A HN 1.043 nan 8.150 nan 0.000 0.410 86 H N 0.358 119.446 119.070 0.030 0.000 2.456 86 H HA -0.055 4.501 4.556 -0.000 0.000 0.296 86 H C 0.984 176.350 175.328 0.063 0.000 1.079 86 H CA 1.729 57.803 56.048 0.044 0.000 1.322 86 H CB -0.283 29.501 29.762 0.037 0.000 1.388 86 H HN 0.725 nan 8.280 nan 0.000 0.538 87 K N 0.343 120.327 120.400 -0.693 0.000 2.242 87 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 87 K C 2.101 178.659 176.600 -0.070 0.000 1.045 87 K CA 1.929 57.984 56.287 -0.386 0.000 0.930 87 K CB -0.087 32.250 32.500 -0.271 0.000 0.726 87 K HN 0.326 nan 8.250 nan 0.000 0.462 88 T N 1.254 115.793 114.554 -0.026 0.000 2.833 88 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 88 T C 1.436 176.213 174.700 0.128 0.000 1.054 88 T CA 1.155 63.293 62.100 0.063 0.000 1.135 88 T CB -0.218 68.695 68.868 0.076 0.000 0.869 88 T HN 0.273 nan 8.240 nan 0.000 0.466 89 N N 1.919 120.701 118.700 0.135 0.000 2.018 89 N HA -0.176 4.564 4.740 -0.000 0.000 0.196 89 N C 2.120 177.814 175.510 0.307 0.000 1.043 89 N CA 1.921 55.093 53.050 0.204 0.000 0.856 89 N CB -0.579 38.024 38.487 0.193 0.000 1.042 89 N HN 0.651 nan 8.380 nan 0.000 0.423 90 Q N 1.190 121.156 119.800 0.275 0.000 2.167 90 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 90 Q C 1.960 178.081 176.000 0.202 0.000 0.970 90 Q CA 1.516 57.512 55.803 0.322 0.000 0.855 90 Q CB -0.596 28.329 28.738 0.312 0.000 0.911 90 Q HN 0.313 nan 8.270 nan 0.000 0.438 91 V N -1.324 118.680 119.914 0.151 0.000 2.515 91 V HA -0.148 3.971 4.120 -0.000 0.000 0.250 91 V C 2.179 178.293 176.094 0.033 0.000 1.058 91 V CA 1.359 63.722 62.300 0.105 0.000 1.064 91 V CB -0.797 31.069 31.823 0.071 0.000 0.675 91 V HN 0.368 nan 8.190 nan 0.000 0.461 92 L N 1.216 122.466 121.223 0.045 0.000 2.056 92 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 92 L C 2.848 179.534 176.870 -0.306 0.000 1.078 92 L CA 1.773 56.607 54.840 -0.010 0.000 0.749 92 L CB -1.137 41.035 42.059 0.189 0.000 0.901 92 L HN 0.487 nan 8.230 nan 0.000 0.433 93 G N -1.263 107.127 108.800 -0.685 0.000 2.402 93 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 93 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 93 G C 1.485 176.008 174.900 -0.629 0.000 1.162 93 G CA 0.187 44.298 45.100 -1.647 0.000 0.777 93 G HN 0.340 nan 8.290 nan 0.000 0.539 94 Q N 0.079 119.807 119.800 -0.120 0.000 2.170 94 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 94 Q C 2.998 179.008 176.000 0.017 0.000 0.976 94 Q CA 1.126 57.013 55.803 0.141 0.000 0.858 94 Q CB -0.213 28.696 28.738 0.285 0.000 0.907 94 Q HN 0.495 nan 8.270 nan 0.000 0.433 95 A N 0.780 123.584 122.820 -0.027 0.000 1.898 95 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 95 A C 2.035 179.581 177.584 -0.064 0.000 1.181 95 A CA 0.898 52.919 52.037 -0.026 0.000 0.620 95 A CB -0.541 18.430 19.000 -0.048 0.000 0.819 95 A HN 0.274 nan 8.150 nan 0.000 0.442 96 L N -0.793 120.348 121.223 -0.136 0.000 2.141 96 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 96 L C 2.555 179.484 176.870 0.098 0.000 1.094 96 L CA 0.737 55.505 54.840 -0.119 0.000 0.763 96 L CB -0.415 41.386 42.059 -0.431 0.000 0.908 96 L HN 0.389 nan 8.230 nan 0.000 0.437 97 L N -0.452 120.850 121.223 0.133 0.000 2.017 97 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 97 L C 2.848 179.692 176.870 -0.045 0.000 1.073 97 L CA 1.259 56.165 54.840 0.110 0.000 0.745 97 L CB -0.466 41.630 42.059 0.062 0.000 0.894 97 L HN 0.255 nan 8.230 nan 0.000 0.432 98 A N -0.030 122.707 122.820 -0.138 0.000 1.908 98 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 98 A C 2.250 179.840 177.584 0.009 0.000 1.181 98 A CA 1.868 53.847 52.037 -0.096 0.000 0.627 98 A CB -0.355 18.646 19.000 0.001 0.000 0.818 98 A HN 0.348 nan 8.150 nan 0.000 0.445 99 K N -0.930 119.478 120.400 0.013 0.000 2.097 99 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 99 K C 2.341 178.964 176.600 0.038 0.000 1.050 99 K CA 1.273 57.573 56.287 0.022 0.000 0.938 99 K CB -0.172 32.329 32.500 0.001 0.000 0.718 99 K HN 0.446 nan 8.250 nan 0.000 0.442 100 R N 0.923 121.460 120.500 0.062 0.000 2.127 100 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 100 R C 1.811 178.136 176.300 0.042 0.000 1.134 100 R CA 1.339 57.483 56.100 0.072 0.000 0.975 100 R CB -0.007 30.360 30.300 0.111 0.000 0.865 100 R HN 0.187 nan 8.270 nan 0.000 0.447 101 M N -0.772 118.849 119.600 0.036 0.000 2.618 101 M HA 0.120 4.600 4.480 -0.000 0.000 0.240 101 M C 0.946 177.278 176.300 0.053 0.000 1.123 101 M CA 0.883 56.210 55.300 0.045 0.000 1.060 101 M CB 0.794 33.429 32.600 0.059 0.000 1.535 101 M HN 0.497 nan 8.290 nan 0.000 0.507 102 G N 1.705 110.532 108.800 0.046 0.000 2.143 102 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 102 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 102 G C -0.059 174.874 174.900 0.055 0.000 0.981 102 G CA 0.037 45.163 45.100 0.043 0.000 0.665 102 G HN 0.425 nan 8.290 nan 0.000 0.528 103 K N 0.336 120.781 120.400 0.074 0.000 2.185 103 K HA 0.528 4.847 4.320 -0.000 0.000 0.271 103 K C 1.345 177.993 176.600 0.079 0.000 1.013 103 K CA 0.248 56.595 56.287 0.100 0.000 0.943 103 K CB 1.060 33.658 32.500 0.163 0.000 0.998 103 K HN 0.332 nan 8.250 nan 0.000 0.468 104 S N 0.679 116.425 115.700 0.077 0.000 2.603 104 S HA 0.129 4.599 4.470 -0.000 0.000 0.232 104 S C -0.015 174.622 174.600 0.062 0.000 1.016 104 S CA -0.490 57.743 58.200 0.055 0.000 0.976 104 S CB 0.242 63.465 63.200 0.039 0.000 0.921 104 S HN 0.567 nan 8.310 nan 0.000 0.516 105 E N 0.905 121.161 120.200 0.093 0.000 2.256 105 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 105 E C -1.311 175.361 176.600 0.121 0.000 0.892 105 E CA -0.906 55.549 56.400 0.092 0.000 0.775 105 E CB 1.654 31.413 29.700 0.098 0.000 1.207 105 E HN 0.135 nan 8.360 nan 0.000 0.420 106 I N 2.725 123.344 120.570 0.081 0.000 2.545 106 I HA 0.443 4.612 4.170 -0.000 0.000 0.292 106 I C -0.400 175.741 176.117 0.040 0.000 1.040 106 I CA -0.607 60.733 61.300 0.068 0.000 1.068 106 I CB 1.507 39.530 38.000 0.039 0.000 1.251 106 I HN 0.499 nan 8.210 nan 0.000 0.424 107 I N 4.503 125.095 120.570 0.037 0.000 2.465 107 I HA 0.734 4.904 4.170 -0.000 0.000 0.291 107 I C -0.098 176.101 176.117 0.137 0.000 1.014 107 I CA -0.450 60.914 61.300 0.107 0.000 1.093 107 I CB 2.124 40.235 38.000 0.185 0.000 1.267 107 I HN 0.687 nan 8.210 nan 0.000 0.431 108 A N 5.452 128.358 122.820 0.144 0.000 2.556 108 A HA 0.804 5.124 4.320 -0.000 0.000 0.294 108 A C -1.292 176.439 177.584 0.244 0.000 1.091 108 A CA -0.563 51.563 52.037 0.148 0.000 0.704 108 A CB 1.991 20.945 19.000 -0.076 0.000 1.300 108 A HN 0.635 nan 8.150 nan 0.000 0.406 109 E N 0.700 121.081 120.200 0.302 0.000 2.238 109 E HA 0.747 5.097 4.350 -0.000 0.000 0.267 109 E C -1.292 175.442 176.600 0.222 0.000 0.887 109 E CA -0.541 56.015 56.400 0.259 0.000 0.769 109 E CB 1.950 31.804 29.700 0.256 0.000 1.187 109 E HN 0.551 nan 8.360 nan 0.000 0.416 110 T N 1.048 115.687 114.554 0.141 0.000 2.932 110 T HA 0.620 4.970 4.350 -0.000 0.000 0.318 110 T C -0.015 174.725 174.700 0.068 0.000 1.265 110 T CA 0.085 62.250 62.100 0.109 0.000 1.036 110 T CB 1.341 70.260 68.868 0.085 0.000 1.209 110 T HN 0.516 nan 8.240 nan 0.000 0.484 111 G N 1.091 109.922 108.800 0.052 0.000 2.797 111 G HA2 0.422 4.382 3.960 -0.000 0.000 0.211 111 G HA3 0.422 4.382 3.960 -0.000 0.000 0.211 111 G C 1.567 176.487 174.900 0.034 0.000 1.236 111 G CA 0.677 45.800 45.100 0.039 0.000 0.833 111 G HN 0.902 nan 8.290 nan 0.000 0.624 112 A N -0.398 122.441 122.820 0.032 0.000 2.066 112 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 112 A C 2.109 179.713 177.584 0.033 0.000 1.157 112 A CA 1.779 53.834 52.037 0.029 0.000 0.670 112 A CB -0.507 18.507 19.000 0.025 0.000 0.804 112 A HN 1.791 nan 8.150 nan 0.000 0.453 113 G N -1.562 107.259 108.800 0.035 0.000 2.254 113 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.225 113 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.225 113 G C 1.083 175.992 174.900 0.016 0.000 1.003 113 G CA 0.991 46.107 45.100 0.026 0.000 0.622 113 G HN 0.514 nan 8.290 nan 0.000 0.507 114 Q N 0.530 120.344 119.800 0.024 0.000 2.061 114 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 114 Q C 2.012 178.021 176.000 0.014 0.000 0.984 114 Q CA 2.849 58.657 55.803 0.009 0.000 0.846 114 Q CB -0.616 28.128 28.738 0.010 0.000 0.902 114 Q HN 0.804 nan 8.270 nan 0.000 0.421 115 H N -1.070 117.963 119.070 -0.061 0.000 2.389 115 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 115 H C 1.669 176.964 175.328 -0.054 0.000 1.081 115 H CA 1.887 57.891 56.048 -0.073 0.000 1.345 115 H CB -0.524 29.189 29.762 -0.082 0.000 1.393 115 H HN 0.357 nan 8.280 nan 0.000 0.520 116 G N -0.158 108.573 108.800 -0.116 0.000 2.421 116 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 116 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 116 G C 1.844 176.653 174.900 -0.152 0.000 1.171 116 G CA 1.174 46.180 45.100 -0.157 0.000 0.775 116 G HN 0.381 nan 8.290 nan 0.000 0.543 117 V N 1.537 121.391 119.914 -0.100 0.000 2.343 117 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 117 V C 3.314 179.346 176.094 -0.103 0.000 1.051 117 V CA 2.031 64.279 62.300 -0.088 0.000 1.036 117 V CB -0.851 30.932 31.823 -0.066 0.000 0.654 117 V HN 0.485 nan 8.190 nan 0.000 0.451 118 A N -0.311 122.438 122.820 -0.118 0.000 1.877 118 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 118 A C 2.494 180.007 177.584 -0.118 0.000 1.186 118 A CA 2.214 54.194 52.037 -0.096 0.000 0.620 118 A CB -0.751 18.211 19.000 -0.063 0.000 0.822 118 A HN 0.504 nan 8.150 nan 0.000 0.443 119 S N 0.025 115.576 115.700 -0.249 0.000 2.370 119 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 119 S C 2.308 176.835 174.600 -0.122 0.000 1.033 119 S CA 1.275 59.338 58.200 -0.227 0.000 1.011 119 S CB -0.520 62.458 63.200 -0.370 0.000 0.852 119 S HN 0.803 nan 8.310 nan 0.000 0.457 120 A N 2.024 124.774 122.820 -0.117 0.000 1.877 120 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 120 A C 2.222 179.784 177.584 -0.038 0.000 1.186 120 A CA 1.762 53.753 52.037 -0.076 0.000 0.620 120 A CB -0.848 18.105 19.000 -0.079 0.000 0.822 120 A HN 0.538 nan 8.150 nan 0.000 0.443 121 L N -1.682 119.532 121.223 -0.015 0.000 2.083 121 L HA 0.110 4.450 4.340 -0.000 0.000 0.209 121 L C 2.404 179.313 176.870 0.064 0.000 1.083 121 L CA 2.168 57.043 54.840 0.059 0.000 0.752 121 L CB -1.278 40.845 42.059 0.106 0.000 0.899 121 L HN 0.196 nan 8.230 nan 0.000 0.433 122 A N 0.072 122.908 122.820 0.026 0.000 1.898 122 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 122 A C 2.418 179.972 177.584 -0.049 0.000 1.181 122 A CA 1.926 53.954 52.037 -0.014 0.000 0.620 122 A CB -1.029 17.965 19.000 -0.009 0.000 0.819 122 A HN 0.560 nan 8.150 nan 0.000 0.442 123 S N 0.156 115.834 115.700 -0.037 0.000 2.368 123 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 123 S C 2.309 176.886 174.600 -0.038 0.000 1.030 123 S CA 1.194 59.374 58.200 -0.035 0.000 0.999 123 S CB -0.519 62.662 63.200 -0.031 0.000 0.844 123 S HN 0.796 nan 8.310 nan 0.000 0.459 124 A N 2.003 124.804 122.820 -0.031 0.000 1.877 124 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 124 A C 2.100 179.658 177.584 -0.043 0.000 1.186 124 A CA 1.189 53.210 52.037 -0.026 0.000 0.620 124 A CB -0.769 18.227 19.000 -0.007 0.000 0.822 124 A HN 0.437 nan 8.150 nan 0.000 0.443 125 L N -0.436 120.745 121.223 -0.071 0.000 2.046 125 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 125 L C 1.624 178.404 176.870 -0.150 0.000 1.077 125 L CA 1.845 56.593 54.840 -0.153 0.000 0.747 125 L CB -0.627 41.218 42.059 -0.356 0.000 0.896 125 L HN 0.447 nan 8.230 nan 0.000 0.432 126 L N -0.024 121.124 121.223 -0.125 0.000 2.685 126 L HA 0.240 4.579 4.340 -0.000 0.000 0.233 126 L C 1.048 177.881 176.870 -0.062 0.000 1.173 126 L CA 0.361 55.140 54.840 -0.102 0.000 0.961 126 L CB -0.417 41.579 42.059 -0.105 0.000 1.217 126 L HN 0.480 nan 8.230 nan 0.000 0.478 127 G N 1.419 110.189 108.800 -0.051 0.000 2.314 127 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 127 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 127 G C -0.264 174.625 174.900 -0.018 0.000 1.059 127 G CA 0.035 45.116 45.100 -0.031 0.000 0.982 127 G HN 0.277 nan 8.290 nan 0.000 0.505 128 L N -0.811 120.402 121.223 -0.016 0.000 2.346 128 L HA 0.503 4.842 4.340 -0.000 0.000 0.274 128 L C 0.575 177.444 176.870 -0.002 0.000 1.007 128 L CA -1.081 53.759 54.840 0.000 0.000 0.818 128 L CB 1.819 43.882 42.059 0.008 0.000 1.284 128 L HN 0.038 nan 8.230 nan 0.000 0.424 129 K N 1.982 122.387 120.400 0.008 0.000 2.292 129 K HA 0.225 4.544 4.320 -0.000 0.000 0.290 129 K C -0.691 175.909 176.600 0.000 0.000 1.083 129 K CA -0.254 56.034 56.287 0.002 0.000 0.918 129 K CB 0.821 33.327 32.500 0.011 0.000 1.089 129 K HN 0.459 nan 8.250 nan 0.000 0.473 130 C N 4.997 124.285 119.300 -0.019 0.000 2.295 130 C HA 0.428 4.888 4.460 -0.000 0.000 0.331 130 C C -0.175 174.779 174.990 -0.059 0.000 1.280 130 C CA -0.751 58.247 59.018 -0.033 0.000 1.746 130 C CB -0.438 27.274 27.740 -0.047 0.000 2.328 130 C HN 0.915 nan 8.230 nan 0.000 0.521 131 R N 5.876 126.331 120.500 -0.076 0.000 2.480 131 R HA 0.809 5.149 4.340 -0.000 0.000 0.306 131 R C -1.510 174.666 176.300 -0.207 0.000 0.958 131 R CA -0.673 55.335 56.100 -0.153 0.000 0.861 131 R CB 0.871 31.067 30.300 -0.172 0.000 1.171 131 R HN 0.668 nan 8.270 nan 0.000 0.445 132 I N 3.017 123.443 120.570 -0.240 0.000 2.433 132 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 132 I C -0.879 175.082 176.117 -0.261 0.000 1.001 132 I CA -1.295 59.894 61.300 -0.186 0.000 1.119 132 I CB 1.518 39.457 38.000 -0.102 0.000 1.289 132 I HN 0.527 nan 8.210 nan 0.000 0.438 133 Y N 6.072 126.388 120.300 0.027 0.000 2.330 133 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 133 Y C 0.088 175.996 175.900 0.015 0.000 1.036 133 Y CA -0.502 57.610 58.100 0.020 0.000 1.125 133 Y CB 1.680 40.158 38.460 0.030 0.000 1.194 133 Y HN 0.454 nan 8.280 nan 0.000 0.469 134 M N 2.114 121.799 119.600 0.142 0.000 2.378 134 M HA 0.602 5.082 4.480 -0.000 0.000 0.289 134 M C -0.330 175.984 176.300 0.023 0.000 1.136 134 M CA -0.652 54.690 55.300 0.070 0.000 0.917 134 M CB 1.642 34.263 32.600 0.034 0.000 1.669 134 M HN 0.786 nan 8.290 nan 0.000 0.461 135 G N 2.060 110.866 108.800 0.011 0.000 2.380 135 G HA2 0.380 4.340 3.960 -0.000 0.000 0.242 135 G HA3 0.380 4.340 3.960 -0.000 0.000 0.242 135 G C 0.796 175.658 174.900 -0.065 0.000 1.298 135 G CA 0.252 45.334 45.100 -0.029 0.000 0.878 135 G HN 1.089 nan 8.290 nan 0.000 0.542 136 A N 2.786 125.513 122.820 -0.154 0.000 1.927 136 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 136 A C 2.342 179.916 177.584 -0.017 0.000 1.185 136 A CA 2.007 53.953 52.037 -0.152 0.000 0.639 136 A CB -0.324 18.551 19.000 -0.208 0.000 0.820 136 A HN 0.703 nan 8.150 nan 0.000 0.451 137 K N -0.682 119.721 120.400 0.004 0.000 2.097 137 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 137 K C 1.377 177.990 176.600 0.022 0.000 1.049 137 K CA 1.366 57.668 56.287 0.025 0.000 0.933 137 K CB -0.225 32.292 32.500 0.028 0.000 0.717 137 K HN 0.503 nan 8.250 nan 0.000 0.442 138 D N 0.423 120.832 120.400 0.014 0.000 2.183 138 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 138 D C 1.981 178.294 176.300 0.021 0.000 0.969 138 D CA 0.766 54.779 54.000 0.020 0.000 0.842 138 D CB 0.081 40.893 40.800 0.020 0.000 0.957 138 D HN -0.053 nan 8.370 nan 0.000 0.484 139 V N 1.294 121.215 119.914 0.013 0.000 2.261 139 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 139 V C 2.534 178.645 176.094 0.027 0.000 1.047 139 V CA 1.822 64.134 62.300 0.019 0.000 1.015 139 V CB -0.481 31.348 31.823 0.010 0.000 0.642 139 V HN 0.092 nan 8.190 nan 0.000 0.446 140 E N 0.677 120.894 120.200 0.028 0.000 2.070 140 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 140 E C 2.284 178.900 176.600 0.026 0.000 1.004 140 E CA 1.812 58.228 56.400 0.028 0.000 0.805 140 E CB -0.255 29.464 29.700 0.032 0.000 0.744 140 E HN 0.484 nan 8.360 nan 0.000 0.451 141 R N -0.791 119.727 120.500 0.030 0.000 2.235 141 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 141 R C 0.682 177.005 176.300 0.038 0.000 1.059 141 R CA 0.740 56.860 56.100 0.033 0.000 0.997 141 R CB 0.230 30.552 30.300 0.037 0.000 0.884 141 R HN 0.163 nan 8.270 nan 0.000 0.462 142 Q N -0.494 119.329 119.800 0.038 0.000 2.233 142 Q HA 0.160 4.500 4.340 -0.000 0.000 0.340 142 Q C 0.622 176.653 176.000 0.053 0.000 0.899 142 Q CA -0.022 55.809 55.803 0.046 0.000 1.139 142 Q CB 1.379 30.143 28.738 0.043 0.000 1.273 142 Q HN 0.016 nan 8.270 nan 0.000 0.431 143 S N 1.860 117.587 115.700 0.046 0.000 2.380 143 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 143 S C -0.795 173.856 174.600 0.086 0.000 1.043 143 S CA 1.634 59.864 58.200 0.049 0.000 1.038 143 S CB -0.219 62.990 63.200 0.015 0.000 0.872 143 S HN 0.277 nan 8.310 nan 0.000 0.456 144 P HA -0.024 nan 4.420 nan 0.000 0.213 144 P C 1.145 178.522 177.300 0.129 0.000 1.170 144 P CA 1.125 64.299 63.100 0.125 0.000 0.898 144 P CB -0.145 31.622 31.700 0.111 0.000 0.787 145 N N -0.784 117.967 118.700 0.084 0.000 2.205 145 N HA -0.102 4.637 4.740 -0.000 0.000 0.186 145 N C 1.683 177.226 175.510 0.055 0.000 1.015 145 N CA 0.889 53.972 53.050 0.054 0.000 0.862 145 N CB -1.078 37.430 38.487 0.035 0.000 0.986 145 N HN -0.004 nan 8.380 nan 0.000 0.429 146 V N 0.544 120.506 119.914 0.080 0.000 2.358 146 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 146 V C 1.952 178.125 176.094 0.131 0.000 1.047 146 V CA 1.173 63.522 62.300 0.082 0.000 1.035 146 V CB -0.623 31.251 31.823 0.084 0.000 0.658 146 V HN 0.157 nan 8.190 nan 0.000 0.452 147 F N 0.899 120.849 119.950 -0.000 0.000 2.325 147 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 147 F C 2.435 178.234 175.800 -0.002 0.000 1.090 147 F CA 1.274 59.274 58.000 0.000 0.000 1.392 147 F CB -0.319 38.684 39.000 0.005 0.000 1.053 147 F HN -0.049 nan 8.300 nan 0.000 0.521 148 R N -0.530 119.945 120.500 -0.041 0.000 2.066 148 R HA -0.151 4.188 4.340 -0.000 0.000 0.232 148 R C 2.335 178.548 176.300 -0.145 0.000 1.131 148 R CA 1.897 57.918 56.100 -0.132 0.000 0.955 148 R CB -0.296 29.980 30.300 -0.041 0.000 0.851 148 R HN 0.301 nan 8.270 nan 0.000 0.432 149 M N -0.352 119.196 119.600 -0.086 0.000 2.065 149 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 149 M C 2.256 178.494 176.300 -0.104 0.000 1.069 149 M CA 1.830 57.080 55.300 -0.082 0.000 1.110 149 M CB -0.238 32.329 32.600 -0.056 0.000 1.328 149 M HN 0.068 nan 8.290 nan 0.000 0.405 150 R N -0.079 120.358 120.500 -0.105 0.000 2.081 150 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 150 R C 2.069 178.256 176.300 -0.188 0.000 1.131 150 R CA 1.110 57.147 56.100 -0.106 0.000 0.960 150 R CB -0.628 29.652 30.300 -0.035 0.000 0.856 150 R HN 0.206 nan 8.270 nan 0.000 0.436 151 L N 0.576 121.588 121.223 -0.352 0.000 2.127 151 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 151 L C 1.711 178.465 176.870 -0.194 0.000 1.089 151 L CA 1.718 56.328 54.840 -0.383 0.000 0.757 151 L CB -0.169 41.558 42.059 -0.554 0.000 0.899 151 L HN 0.211 nan 8.230 nan 0.000 0.434 152 M N -1.773 117.739 119.600 -0.146 0.000 2.530 152 M HA 0.228 4.708 4.480 -0.000 0.000 0.231 152 M C 1.300 177.560 176.300 -0.066 0.000 1.180 152 M CA 0.618 55.867 55.300 -0.084 0.000 0.985 152 M CB -0.081 32.482 32.600 -0.063 0.000 1.623 152 M HN 0.357 nan 8.290 nan 0.000 0.475 153 G N 0.777 109.533 108.800 -0.074 0.000 2.179 153 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 153 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 153 G C 0.205 175.075 174.900 -0.050 0.000 0.977 153 G CA 0.179 45.248 45.100 -0.053 0.000 0.641 153 G HN 0.678 nan 8.290 nan 0.000 0.533 154 A N -0.116 122.668 122.820 -0.061 0.000 2.340 154 A HA 0.645 4.965 4.320 -0.000 0.000 0.268 154 A C 0.410 177.957 177.584 -0.062 0.000 1.100 154 A CA 0.225 52.225 52.037 -0.063 0.000 0.803 154 A CB 0.545 19.501 19.000 -0.074 0.000 1.043 154 A HN 0.478 nan 8.150 nan 0.000 0.488 155 E N 1.582 121.739 120.200 -0.072 0.000 2.167 155 E HA 0.435 4.785 4.350 -0.000 0.000 0.284 155 E C -1.281 175.257 176.600 -0.104 0.000 1.016 155 E CA -0.369 55.986 56.400 -0.074 0.000 0.817 155 E CB 0.906 30.559 29.700 -0.078 0.000 1.080 155 E HN 0.383 nan 8.360 nan 0.000 0.397 156 V N 7.025 126.896 119.914 -0.072 0.000 2.364 156 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 156 V C 0.132 176.183 176.094 -0.071 0.000 1.036 156 V CA -0.412 61.844 62.300 -0.072 0.000 0.880 156 V CB 0.858 32.666 31.823 -0.025 0.000 0.991 156 V HN 0.585 nan 8.190 nan 0.000 0.460 157 I N 7.507 128.005 120.570 -0.121 0.000 2.354 157 I HA 0.378 4.547 4.170 -0.000 0.000 0.286 157 I C -2.488 173.648 176.117 0.033 0.000 1.007 157 I CA -2.036 59.227 61.300 -0.062 0.000 1.167 157 I CB 2.014 39.900 38.000 -0.189 0.000 1.320 157 I HN 0.401 nan 8.210 nan 0.000 0.458 158 P HA 0.115 nan 4.420 nan 0.000 0.271 158 P C -0.733 176.490 177.300 -0.128 0.000 1.216 158 P CA -0.185 62.861 63.100 -0.090 0.000 0.776 158 P CB 0.896 32.508 31.700 -0.146 0.000 0.881 159 V N 4.392 124.194 119.914 -0.188 0.000 2.304 159 V HA 0.140 4.260 4.120 -0.000 0.000 0.278 159 V C 0.965 176.930 176.094 -0.215 0.000 1.018 159 V CA -0.237 61.993 62.300 -0.116 0.000 0.814 159 V CB 0.476 32.295 31.823 -0.007 0.000 1.021 159 V HN 0.682 nan 8.190 nan 0.000 0.440 160 H N 1.303 120.401 119.070 0.047 0.000 2.551 160 H HA 0.085 4.641 4.556 -0.000 0.000 0.266 160 H C 1.451 176.792 175.328 0.023 0.000 0.964 160 H CA 0.536 56.604 56.048 0.033 0.000 1.180 160 H CB 0.565 30.345 29.762 0.031 0.000 1.408 160 H HN 0.652 nan 8.280 nan 0.000 0.563 161 S N 0.235 115.999 115.700 0.106 0.000 2.579 161 S HA 0.371 4.840 4.470 -0.000 0.000 0.275 161 S C 1.258 175.880 174.600 0.037 0.000 1.345 161 S CA 0.071 58.309 58.200 0.064 0.000 1.031 161 S CB 1.668 64.894 63.200 0.043 0.000 0.892 161 S HN 0.635 nan 8.310 nan 0.000 0.529 162 G N 1.989 110.804 108.800 0.026 0.000 2.550 162 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.277 162 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.277 162 G C 0.852 175.758 174.900 0.010 0.000 1.190 162 G CA 0.871 45.975 45.100 0.008 0.000 0.971 162 G HN 2.084 nan 8.290 nan 0.000 0.559 163 S N 0.337 116.035 115.700 -0.002 0.000 2.593 163 S HA 0.493 4.963 4.470 -0.000 0.000 0.217 163 S C 1.631 176.238 174.600 0.011 0.000 0.966 163 S CA 1.399 59.600 58.200 0.001 0.000 0.914 163 S CB 0.035 63.227 63.200 -0.013 0.000 0.776 163 S HN 2.640 nan 8.310 nan 0.000 0.523 164 A N 0.662 123.490 122.820 0.012 0.000 2.739 164 A HA -0.099 4.221 4.320 -0.000 0.000 0.296 164 A C 0.747 178.331 177.584 0.002 0.000 1.488 164 A CA 0.947 52.987 52.037 0.005 0.000 0.746 164 A CB -2.591 16.421 19.000 0.019 0.000 1.047 164 A HN 1.227 nan 8.150 nan 0.000 0.477 165 T N -4.224 110.332 114.554 0.004 0.000 2.633 165 T HA 0.662 5.012 4.350 -0.000 0.000 0.262 165 T C 1.096 175.804 174.700 0.014 0.000 0.920 165 T CA -0.067 62.038 62.100 0.009 0.000 1.062 165 T CB 0.176 69.048 68.868 0.007 0.000 1.390 165 T HN 1.215 nan 8.240 nan 0.000 0.549 166 L N 1.583 122.818 121.223 0.019 0.000 2.012 166 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 166 L C 2.657 179.534 176.870 0.012 0.000 1.073 166 L CA 2.480 57.337 54.840 0.027 0.000 0.748 166 L CB -1.195 40.894 42.059 0.050 0.000 0.891 166 L HN 0.890 nan 8.230 nan 0.000 0.431 167 K N -1.419 118.987 120.400 0.009 0.000 2.097 167 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 167 K C 1.564 178.203 176.600 0.065 0.000 1.049 167 K CA 1.795 58.105 56.287 0.038 0.000 0.933 167 K CB -0.749 31.769 32.500 0.031 0.000 0.717 167 K HN 0.407 nan 8.250 nan 0.000 0.442 168 D N 1.322 121.740 120.400 0.030 0.000 2.183 168 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 168 D C 2.046 178.354 176.300 0.013 0.000 0.969 168 D CA 1.350 55.365 54.000 0.026 0.000 0.842 168 D CB 0.005 40.811 40.800 0.009 0.000 0.957 168 D HN 0.457 nan 8.370 nan 0.000 0.484 169 A N 0.839 123.670 122.820 0.018 0.000 1.930 169 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 169 A C 2.517 180.113 177.584 0.020 0.000 1.175 169 A CA 0.826 52.883 52.037 0.033 0.000 0.627 169 A CB -0.856 18.188 19.000 0.073 0.000 0.815 169 A HN 0.297 nan 8.150 nan 0.000 0.443 170 C N 0.263 119.571 119.300 0.013 0.000 2.413 170 C HA -0.103 4.356 4.460 -0.000 0.000 0.277 170 C C 2.610 177.647 174.990 0.078 0.000 1.265 170 C CA 1.152 60.186 59.018 0.027 0.000 1.752 170 C CB -1.386 26.176 27.740 -0.297 0.000 1.998 170 C HN 0.645 nan 8.230 nan 0.000 0.489 171 N N 0.908 119.641 118.700 0.055 0.000 2.171 171 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 171 N C 1.693 177.155 175.510 -0.079 0.000 1.021 171 N CA 1.086 54.164 53.050 0.048 0.000 0.854 171 N CB -0.592 37.946 38.487 0.085 0.000 0.994 171 N HN 0.527 nan 8.380 nan 0.000 0.426 172 E N 1.256 121.350 120.200 -0.177 0.000 2.153 172 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 172 E C 1.747 177.990 176.600 -0.595 0.000 0.988 172 E CA 1.010 57.171 56.400 -0.399 0.000 0.811 172 E CB -0.250 29.126 29.700 -0.541 0.000 0.746 172 E HN 0.324 nan 8.360 nan 0.000 0.466 173 A N 0.371 122.921 122.820 -0.450 0.000 1.873 173 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 173 A C 2.275 179.651 177.584 -0.346 0.000 1.186 173 A CA 1.380 53.214 52.037 -0.337 0.000 0.616 173 A CB -0.776 18.098 19.000 -0.211 0.000 0.823 173 A HN 0.322 nan 8.150 nan 0.000 0.442 174 L N -0.877 120.146 121.223 -0.334 0.000 2.042 174 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 174 L C 2.899 179.755 176.870 -0.023 0.000 1.076 174 L CA 1.625 56.367 54.840 -0.163 0.000 0.749 174 L CB -0.585 41.428 42.059 -0.077 0.000 0.893 174 L HN 0.390 nan 8.230 nan 0.000 0.432 175 R N -0.190 120.271 120.500 -0.065 0.000 2.080 175 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 175 R C 2.088 178.399 176.300 0.018 0.000 1.137 175 R CA 1.812 57.894 56.100 -0.030 0.000 0.943 175 R CB -0.623 29.636 30.300 -0.067 0.000 0.846 175 R HN 0.373 nan 8.270 nan 0.000 0.431 176 D N 0.114 120.518 120.400 0.007 0.000 2.097 176 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 176 D C 1.674 178.114 176.300 0.232 0.000 0.989 176 D CA 1.005 55.079 54.000 0.124 0.000 0.827 176 D CB -0.161 40.764 40.800 0.209 0.000 0.966 176 D HN 0.218 nan 8.370 nan 0.000 0.456 177 W N 1.816 123.116 121.300 0.001 0.000 2.388 177 W HA -0.126 4.534 4.660 0.000 0.000 0.294 177 W C 2.721 179.338 176.519 0.163 0.000 1.212 177 W CA 2.585 59.972 57.345 0.069 0.000 1.271 177 W CB -0.857 28.584 29.460 -0.032 0.000 1.126 177 W HN 0.094 nan 8.180 nan 0.000 0.535 178 S N -1.009 114.755 115.700 0.106 0.000 2.440 178 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 178 S C 1.897 176.572 174.600 0.125 0.000 1.010 178 S CA 1.381 59.578 58.200 -0.005 0.000 0.972 178 S CB -0.909 62.281 63.200 -0.017 0.000 0.774 178 S HN 0.262 nan 8.310 nan 0.000 0.501 179 G N 0.314 109.184 108.800 0.116 0.000 3.020 179 G HA2 0.295 4.254 3.960 -0.000 0.000 0.217 179 G HA3 0.295 4.254 3.960 -0.000 0.000 0.217 179 G C 0.925 175.846 174.900 0.036 0.000 1.144 179 G CA 0.357 45.500 45.100 0.072 0.000 0.760 179 G HN 0.791 nan 8.290 nan 0.000 0.548 180 S N -0.566 115.191 115.700 0.095 0.000 2.960 180 S HA 0.087 4.557 4.470 -0.000 0.000 0.256 180 S C 1.496 176.160 174.600 0.106 0.000 1.017 180 S CA -0.170 58.069 58.200 0.066 0.000 1.144 180 S CB -0.771 62.516 63.200 0.145 0.000 1.109 180 S HN 0.457 nan 8.310 nan 0.000 0.638 181 Y N 1.054 121.364 120.300 0.017 0.000 2.556 181 Y HA 0.176 4.726 4.550 -0.001 0.000 0.290 181 Y C 2.017 177.988 175.900 0.118 0.000 1.149 181 Y CA 0.805 58.935 58.100 0.050 0.000 1.329 181 Y CB -1.369 36.747 38.460 -0.573 0.000 0.975 181 Y HN 0.366 nan 8.280 nan 0.000 0.561 182 E N 1.329 121.326 120.200 -0.339 0.000 2.072 182 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 182 E C 1.969 178.571 176.600 0.004 0.000 0.985 182 E CA 2.063 58.336 56.400 -0.212 0.000 0.801 182 E CB -1.193 28.336 29.700 -0.285 0.000 0.750 182 E HN 0.712 nan 8.360 nan 0.000 0.452 183 T N -4.190 110.391 114.554 0.046 0.000 2.985 183 T HA 0.662 5.011 4.350 -0.000 0.000 0.254 183 T C 0.832 175.631 174.700 0.164 0.000 1.021 183 T CA 0.476 62.630 62.100 0.089 0.000 0.957 183 T CB 0.621 69.521 68.868 0.054 0.000 1.047 183 T HN 0.686 nan 8.240 nan 0.000 0.511 184 A N 1.285 124.255 122.820 0.250 0.000 2.355 184 A HA 0.713 5.033 4.320 -0.000 0.000 0.324 184 A C -1.150 176.737 177.584 0.505 0.000 1.117 184 A CA -0.733 51.496 52.037 0.322 0.000 0.785 184 A CB 0.890 20.073 19.000 0.303 0.000 1.254 184 A HN 0.573 nan 8.150 nan 0.000 0.453 185 H N 0.789 120.017 119.070 0.263 0.000 2.505 185 H HA 0.489 5.045 4.556 -0.000 0.000 0.338 185 H C -1.663 173.629 175.328 -0.059 0.000 1.057 185 H CA -0.668 55.499 56.048 0.198 0.000 1.202 185 H CB 0.819 30.670 29.762 0.149 0.000 1.466 185 H HN 0.568 nan 8.280 nan 0.000 0.499 186 Y N 5.978 125.459 120.300 -1.364 0.000 2.486 186 Y HA 0.176 4.725 4.550 -0.000 0.000 0.348 186 Y C -0.322 174.907 175.900 -1.118 0.000 1.000 186 Y CA -0.864 56.470 58.100 -1.277 0.000 1.253 186 Y CB 0.267 37.639 38.460 -1.813 0.000 1.140 186 Y HN 0.776 nan 8.280 nan 0.000 0.526 187 M N 8.996 128.103 119.600 -0.822 0.000 2.923 187 M HA 0.242 4.721 4.480 -0.000 0.000 0.311 187 M C -1.087 174.872 176.300 -0.568 0.000 1.376 187 M CA -0.363 54.641 55.300 -0.493 0.000 1.468 187 M CB -0.284 32.246 32.600 -0.117 0.000 1.151 187 M HN 0.743 nan 8.290 nan 0.000 0.517 188 L N 2.473 123.045 121.223 -1.085 0.000 2.506 188 L HA 0.135 4.474 4.340 -0.000 0.000 0.281 188 L C 1.184 177.715 176.870 -0.565 0.000 1.228 188 L CA 0.300 54.531 54.840 -1.016 0.000 0.850 188 L CB 0.869 42.160 42.059 -1.279 0.000 1.110 188 L HN 0.781 nan 8.230 nan 0.000 0.496 189 G N 1.792 110.128 108.800 -0.774 0.000 3.371 189 G HA2 0.176 4.136 3.960 -0.000 0.000 0.248 189 G HA3 0.176 4.136 3.960 -0.000 0.000 0.248 189 G C 0.141 174.669 174.900 -0.620 0.000 1.161 189 G CA 0.389 44.742 45.100 -1.246 0.000 0.796 189 G HN 0.591 nan 8.290 nan 0.000 0.539 190 T N -1.688 112.616 114.554 -0.416 0.000 2.769 190 T HA 0.488 4.837 4.350 -0.000 0.000 0.306 190 T C -0.488 174.101 174.700 -0.186 0.000 1.400 190 T CA 0.261 62.181 62.100 -0.300 0.000 1.007 190 T CB 1.081 69.672 68.868 -0.461 0.000 1.392 190 T HN 0.284 nan 8.240 nan 0.000 0.500 191 A N 1.422 124.177 122.820 -0.109 0.000 2.958 191 A HA 0.667 4.987 4.320 -0.000 0.000 0.247 191 A C 0.666 178.233 177.584 -0.028 0.000 1.679 191 A CA 0.610 52.616 52.037 -0.051 0.000 1.345 191 A CB -1.608 17.376 19.000 -0.028 0.000 1.013 191 A HN 1.188 nan 8.150 nan 0.000 0.641 192 A N -0.931 121.870 122.820 -0.033 0.000 2.535 192 A HA 0.963 5.283 4.320 -0.000 0.000 0.296 192 A C 0.508 178.139 177.584 0.079 0.000 1.248 192 A CA -0.043 52.041 52.037 0.077 0.000 0.686 192 A CB 0.149 19.227 19.000 0.129 0.000 1.315 192 A HN 2.290 nan 8.150 nan 0.000 0.460 193 G N -1.376 107.493 108.800 0.115 0.000 2.660 193 G HA2 0.070 4.029 3.960 -0.000 0.000 0.215 193 G HA3 0.070 4.029 3.960 -0.000 0.000 0.215 193 G C -3.084 171.752 174.900 -0.106 0.000 1.345 193 G CA -0.222 44.689 45.100 -0.315 0.000 0.877 193 G HN 1.001 nan 8.290 nan 0.000 0.549 194 P HA 0.282 nan 4.420 nan 0.000 0.275 194 P C -0.169 177.220 177.300 0.147 0.000 1.228 194 P CA -0.074 63.055 63.100 0.047 0.000 0.786 194 P CB 0.800 32.523 31.700 0.039 0.000 0.927 195 H N 4.602 123.664 119.070 -0.014 0.000 2.948 195 H HA 0.023 4.579 4.556 -0.000 0.000 0.351 195 H C -1.372 173.911 175.328 -0.075 0.000 1.079 195 H CA -0.533 55.477 56.048 -0.063 0.000 1.407 195 H CB 0.281 29.959 29.762 -0.139 0.000 1.373 195 H HN 0.270 nan 8.280 nan 0.000 0.605 196 P HA -0.037 nan 4.420 nan 0.000 0.261 196 P C 0.413 177.353 177.300 -0.601 0.000 1.352 196 P CA 0.359 62.821 63.100 -1.063 0.000 0.891 196 P CB 0.000 31.052 31.700 -1.081 0.000 1.383 197 Y N 1.725 121.853 120.300 -0.287 0.000 2.114 197 Y HA -0.139 4.410 4.550 -0.000 0.000 0.282 197 Y C -0.211 175.570 175.900 -0.198 0.000 1.165 197 Y CA 2.255 60.206 58.100 -0.248 0.000 1.148 197 Y CB -2.486 35.854 38.460 -0.201 0.000 0.972 197 Y HN 0.184 nan 8.280 nan 0.000 0.504 198 P HA -0.131 nan 4.420 nan 0.000 0.216 198 P C 1.541 178.854 177.300 0.023 0.000 1.150 198 P CA 2.367 65.503 63.100 0.061 0.000 0.837 198 P CB -0.059 31.747 31.700 0.177 0.000 0.786 199 T N -0.757 113.817 114.554 0.034 0.000 2.770 199 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 199 T C 1.770 176.270 174.700 -0.333 0.000 1.039 199 T CA 0.954 63.044 62.100 -0.017 0.000 1.142 199 T CB -0.814 68.062 68.868 0.014 0.000 0.868 199 T HN 0.051 nan 8.240 nan 0.000 0.435 200 I N 0.948 121.104 120.570 -0.689 0.000 2.226 200 I HA -0.138 4.031 4.170 -0.000 0.000 0.245 200 I C 2.399 178.114 176.117 -0.670 0.000 1.100 200 I CA 0.942 61.560 61.300 -1.137 0.000 1.374 200 I CB -0.360 36.907 38.000 -1.222 0.000 1.057 200 I HN 0.089 nan 8.210 nan 0.000 0.413 201 V N 0.821 120.558 119.914 -0.295 0.000 2.515 201 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 201 V C 2.597 178.695 176.094 0.006 0.000 1.058 201 V CA 1.687 63.947 62.300 -0.068 0.000 1.064 201 V CB -0.812 31.000 31.823 -0.018 0.000 0.675 201 V HN 0.423 nan 8.190 nan 0.000 0.461 202 R N 0.245 120.724 120.500 -0.035 0.000 2.070 202 R HA -0.170 4.169 4.340 -0.000 0.000 0.233 202 R C 2.319 178.674 176.300 0.092 0.000 1.137 202 R CA 1.714 57.831 56.100 0.029 0.000 0.945 202 R CB -0.216 30.093 30.300 0.015 0.000 0.845 202 R HN 0.431 nan 8.270 nan 0.000 0.430 203 E N 0.124 120.357 120.200 0.055 0.000 2.160 203 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 203 E C 1.566 178.405 176.600 0.400 0.000 0.991 203 E CA 1.000 57.506 56.400 0.177 0.000 0.810 203 E CB -0.162 29.657 29.700 0.199 0.000 0.742 203 E HN 0.351 nan 8.360 nan 0.000 0.466 204 F N 0.280 120.383 119.950 0.257 0.000 2.773 204 F HA 0.096 4.622 4.527 -0.000 0.000 0.304 204 F C 1.686 177.660 175.800 0.291 0.000 1.129 204 F CA 0.383 58.600 58.000 0.362 0.000 1.378 204 F CB 0.216 39.381 39.000 0.275 0.000 1.095 204 F HN -0.057 nan 8.300 nan 0.000 0.565 205 Q N -0.613 119.404 119.800 0.361 0.000 2.113 205 Q HA 0.111 4.451 4.340 -0.000 0.000 0.225 205 Q C 1.982 178.088 176.000 0.177 0.000 0.786 205 Q CA -0.005 55.946 55.803 0.248 0.000 0.989 205 Q CB 0.435 29.298 28.738 0.209 0.000 1.174 205 Q HN 0.486 nan 8.270 nan 0.000 0.470 206 R N 0.737 121.346 120.500 0.182 0.000 2.280 206 R HA -0.008 4.331 4.340 -0.000 0.000 0.207 206 R C 1.872 178.225 176.300 0.088 0.000 1.043 206 R CA 0.823 56.998 56.100 0.126 0.000 1.006 206 R CB -0.345 30.030 30.300 0.125 0.000 0.885 206 R HN 0.059 nan 8.270 nan 0.000 0.467 207 M N 0.380 120.035 119.600 0.090 0.000 2.374 207 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 207 M C 1.668 177.991 176.300 0.037 0.000 1.067 207 M CA 1.403 56.725 55.300 0.037 0.000 1.103 207 M CB -0.781 31.815 32.600 -0.006 0.000 1.402 207 M HN 0.191 nan 8.290 nan 0.000 0.444 208 I N 1.481 122.092 120.570 0.067 0.000 2.142 208 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 208 I C 2.813 178.982 176.117 0.086 0.000 1.078 208 I CA 1.621 62.967 61.300 0.076 0.000 1.343 208 I CB -1.163 36.890 38.000 0.087 0.000 1.046 208 I HN 0.428 nan 8.210 nan 0.000 0.405 209 G N 0.206 109.058 108.800 0.087 0.000 2.408 209 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 209 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 209 G C 1.496 176.323 174.900 -0.122 0.000 1.150 209 G CA 0.418 45.558 45.100 0.066 0.000 0.776 209 G HN 0.422 nan 8.290 nan 0.000 0.542 210 E N 0.445 120.587 120.200 -0.097 0.000 2.077 210 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 210 E C 2.366 178.925 176.600 -0.069 0.000 0.989 210 E CA 1.041 57.371 56.400 -0.117 0.000 0.800 210 E CB -0.102 29.562 29.700 -0.060 0.000 0.746 210 E HN 0.535 nan 8.360 nan 0.000 0.452 211 E N 0.198 120.385 120.200 -0.021 0.000 2.072 211 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 211 E C 2.151 178.762 176.600 0.018 0.000 0.985 211 E CA 1.416 57.815 56.400 -0.002 0.000 0.801 211 E CB -0.010 29.696 29.700 0.010 0.000 0.750 211 E HN 0.156 nan 8.360 nan 0.000 0.452 212 T N 1.191 115.782 114.554 0.061 0.000 2.720 212 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 212 T C 1.798 176.594 174.700 0.160 0.000 1.037 212 T CA 1.480 63.657 62.100 0.128 0.000 1.144 212 T CB -0.115 68.910 68.868 0.261 0.000 0.864 212 T HN 0.127 nan 8.240 nan 0.000 0.444 213 K N 1.068 121.543 120.400 0.125 0.000 2.002 213 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 213 K C 2.543 179.167 176.600 0.040 0.000 1.048 213 K CA 1.282 57.637 56.287 0.112 0.000 0.930 213 K CB -0.354 32.039 32.500 -0.178 0.000 0.714 213 K HN 0.263 nan 8.250 nan 0.000 0.438 214 A N 1.050 123.866 122.820 -0.007 0.000 1.933 214 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 214 A C 2.027 179.601 177.584 -0.016 0.000 1.175 214 A CA 1.566 53.596 52.037 -0.013 0.000 0.628 214 A CB -0.502 18.486 19.000 -0.020 0.000 0.814 214 A HN 0.512 nan 8.150 nan 0.000 0.444 215 Q N -1.378 118.410 119.800 -0.020 0.000 2.079 215 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 215 Q C 1.980 177.914 176.000 -0.109 0.000 0.974 215 Q CA 1.333 57.108 55.803 -0.047 0.000 0.840 215 Q CB -0.229 28.486 28.738 -0.038 0.000 0.898 215 Q HN 0.639 nan 8.270 nan 0.000 0.430 216 I N 0.136 120.633 120.570 -0.122 0.000 2.439 216 I HA -0.183 3.986 4.170 -0.000 0.000 0.251 216 I C 1.696 177.747 176.117 -0.111 0.000 1.139 216 I CA 0.729 61.900 61.300 -0.216 0.000 1.438 216 I CB 0.049 37.947 38.000 -0.169 0.000 1.085 216 I HN 0.131 nan 8.210 nan 0.000 0.427 217 L N 0.333 121.532 121.223 -0.041 0.000 2.093 217 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 217 L C 2.058 178.915 176.870 -0.020 0.000 1.085 217 L CA 2.062 56.893 54.840 -0.015 0.000 0.755 217 L CB -0.931 41.130 42.059 0.003 0.000 0.904 217 L HN 0.377 nan 8.230 nan 0.000 0.435 218 D N -1.378 119.005 120.400 -0.029 0.000 2.149 218 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 218 D C 1.901 178.192 176.300 -0.015 0.000 0.972 218 D CA 1.093 55.083 54.000 -0.018 0.000 0.835 218 D CB 0.250 41.041 40.800 -0.016 0.000 0.966 218 D HN 0.006 nan 8.370 nan 0.000 0.476 219 K N -0.182 120.195 120.400 -0.038 0.000 2.262 219 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 219 K C 1.295 177.906 176.600 0.019 0.000 1.049 219 K CA 0.600 56.885 56.287 -0.004 0.000 0.979 219 K CB 0.378 32.872 32.500 -0.010 0.000 0.773 219 K HN 0.248 nan 8.250 nan 0.000 0.474 220 E N -0.837 119.351 120.200 -0.020 0.000 2.514 220 E HA 0.115 4.465 4.350 -0.000 0.000 0.215 220 E C 0.719 177.324 176.600 0.009 0.000 0.946 220 E CA 0.480 56.888 56.400 0.013 0.000 1.038 220 E CB 0.930 30.632 29.700 0.004 0.000 1.069 220 E HN 0.322 nan 8.360 nan 0.000 0.503 221 G N 3.010 111.809 108.800 -0.002 0.000 2.153 221 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 221 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 221 G C 0.310 175.214 174.900 0.008 0.000 0.994 221 G CA 1.033 46.136 45.100 0.005 0.000 0.698 221 G HN 0.346 nan 8.290 nan 0.000 0.521 222 R N -1.577 118.926 120.500 0.005 0.000 2.712 222 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 222 R C -0.633 175.675 176.300 0.014 0.000 1.032 222 R CA -1.275 54.833 56.100 0.013 0.000 0.874 222 R CB 0.566 30.872 30.300 0.011 0.000 1.256 222 R HN 0.185 nan 8.270 nan 0.000 0.468 223 L N 2.050 123.292 121.223 0.031 0.000 2.452 223 L HA 0.401 4.741 4.340 -0.000 0.000 0.267 223 L C -1.643 175.210 176.870 -0.028 0.000 1.188 223 L CA -1.974 52.891 54.840 0.043 0.000 0.821 223 L CB 0.430 42.544 42.059 0.090 0.000 1.102 223 L HN 0.525 nan 8.230 nan 0.000 0.470 224 P HA 0.023 nan 4.420 nan 0.000 0.272 224 P C -0.561 176.665 177.300 -0.124 0.000 1.230 224 P CA -0.304 62.727 63.100 -0.116 0.000 0.788 224 P CB 0.935 32.524 31.700 -0.184 0.000 0.949 225 D N -0.266 120.083 120.400 -0.085 0.000 2.317 225 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 225 D C 0.542 176.774 176.300 -0.112 0.000 0.966 225 D CA 1.038 54.991 54.000 -0.079 0.000 0.876 225 D CB 0.326 41.097 40.800 -0.048 0.000 0.927 225 D HN 0.497 nan 8.370 nan 0.000 0.519 226 A N 0.113 122.850 122.820 -0.138 0.000 2.583 226 A HA 0.444 4.764 4.320 -0.000 0.000 0.298 226 A C -1.006 176.481 177.584 -0.161 0.000 1.055 226 A CA -0.806 51.136 52.037 -0.158 0.000 0.714 226 A CB 1.100 20.044 19.000 -0.094 0.000 1.277 226 A HN -0.052 nan 8.150 nan 0.000 0.406 227 V N -0.056 119.741 119.914 -0.196 0.000 2.513 227 V HA 0.905 5.025 4.120 -0.000 0.000 0.299 227 V C -0.450 175.671 176.094 0.046 0.000 1.035 227 V CA -0.664 61.578 62.300 -0.096 0.000 0.889 227 V CB 1.076 32.809 31.823 -0.150 0.000 0.988 227 V HN 0.694 nan 8.190 nan 0.000 0.440 228 I N 3.890 124.520 120.570 0.100 0.000 2.498 228 I HA 0.897 5.067 4.170 -0.000 0.000 0.290 228 I C 0.122 176.311 176.117 0.120 0.000 1.032 228 I CA -0.702 60.676 61.300 0.131 0.000 1.073 228 I CB 1.935 40.004 38.000 0.114 0.000 1.251 228 I HN 0.974 nan 8.210 nan 0.000 0.426 229 A N 4.197 127.078 122.820 0.102 0.000 2.515 229 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 229 A C -0.410 177.145 177.584 -0.048 0.000 1.059 229 A CA -0.697 51.331 52.037 -0.016 0.000 0.698 229 A CB 1.221 20.133 19.000 -0.146 0.000 1.289 229 A HN 0.948 nan 8.150 nan 0.000 0.404 230 C N 0.447 119.713 119.300 -0.056 0.000 2.604 230 C HA 0.739 5.199 4.460 -0.000 0.000 0.396 230 C C 0.152 175.067 174.990 -0.126 0.000 1.282 230 C CA -0.557 58.428 59.018 -0.056 0.000 2.292 230 C CB -0.235 27.486 27.740 -0.031 0.000 2.633 230 C HN 0.655 nan 8.230 nan 0.000 0.620 231 V N 3.815 123.658 119.914 -0.120 0.000 2.380 231 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 231 V C 0.838 176.868 176.094 -0.107 0.000 1.015 231 V CA 0.712 62.920 62.300 -0.154 0.000 0.834 231 V CB 0.715 32.440 31.823 -0.162 0.000 1.009 231 V HN 1.275 nan 8.190 nan 0.000 0.428 232 G N 3.250 112.001 108.800 -0.082 0.000 2.760 232 G HA2 0.252 4.212 3.960 -0.000 0.000 0.214 232 G HA3 0.252 4.212 3.960 -0.000 0.000 0.214 232 G C 1.220 176.159 174.900 0.066 0.000 1.212 232 G CA 0.937 46.024 45.100 -0.021 0.000 0.858 232 G HN 0.792 nan 8.290 nan 0.000 0.611 233 G N -1.196 107.590 108.800 -0.023 0.000 2.724 233 G HA2 0.399 4.359 3.960 -0.000 0.000 0.205 233 G HA3 0.399 4.359 3.960 -0.000 0.000 0.205 233 G C 1.055 175.931 174.900 -0.040 0.000 1.112 233 G CA 0.863 45.901 45.100 -0.103 0.000 0.793 233 G HN 1.661 nan 8.290 nan 0.000 0.526 234 G N 0.041 108.802 108.800 -0.063 0.000 2.183 234 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.168 234 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.168 234 G C 1.440 176.394 174.900 0.091 0.000 1.008 234 G CA 1.026 46.118 45.100 -0.013 0.000 0.677 234 G HN 1.169 nan 8.290 nan 0.000 0.498 235 S N 1.246 116.958 115.700 0.019 0.000 2.357 235 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 235 S C 2.187 176.792 174.600 0.009 0.000 1.031 235 S CA 1.638 59.874 58.200 0.060 0.000 0.982 235 S CB -0.547 62.724 63.200 0.118 0.000 0.853 235 S HN 0.908 nan 8.310 nan 0.000 0.458 236 N N 2.944 121.529 118.700 -0.192 0.000 2.244 236 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 236 N C 1.926 177.253 175.510 -0.304 0.000 1.016 236 N CA 1.298 54.065 53.050 -0.472 0.000 0.866 236 N CB -0.593 37.243 38.487 -1.084 0.000 0.980 236 N HN 0.547 nan 8.380 nan 0.000 0.430 237 A N 1.492 124.115 122.820 -0.329 0.000 1.873 237 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 237 A C 2.268 179.432 177.584 -0.700 0.000 1.186 237 A CA 1.030 52.710 52.037 -0.594 0.000 0.616 237 A CB -0.713 17.911 19.000 -0.627 0.000 0.823 237 A HN 0.285 nan 8.150 nan 0.000 0.442 238 I N 0.196 120.642 120.570 -0.207 0.000 2.394 238 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 238 I C 2.316 178.420 176.117 -0.021 0.000 1.136 238 I CA 1.384 62.616 61.300 -0.115 0.000 1.425 238 I CB -0.550 37.376 38.000 -0.123 0.000 1.079 238 I HN 0.244 nan 8.210 nan 0.000 0.425 239 G N 0.090 108.879 108.800 -0.019 0.000 2.422 239 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.218 239 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.218 239 G C 1.606 176.558 174.900 0.086 0.000 1.146 239 G CA 1.170 46.302 45.100 0.054 0.000 0.769 239 G HN 0.403 nan 8.290 nan 0.000 0.547 240 M N -0.186 119.448 119.600 0.057 0.000 2.193 240 M HA 0.257 4.737 4.480 -0.000 0.000 0.265 240 M C 2.010 178.599 176.300 0.481 0.000 1.071 240 M CA 0.878 56.306 55.300 0.213 0.000 1.140 240 M CB -0.451 32.240 32.600 0.151 0.000 1.369 240 M HN 0.084 nan 8.290 nan 0.000 0.423 241 F N 0.913 120.988 119.950 0.207 0.000 2.051 241 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 241 F C 2.601 178.524 175.800 0.206 0.000 1.122 241 F CA 0.828 58.966 58.000 0.231 0.000 1.201 241 F CB -2.062 37.034 39.000 0.160 0.000 0.978 241 F HN 0.300 nan 8.300 nan 0.000 0.472 242 A N 0.475 123.496 122.820 0.334 0.000 1.899 242 A HA -0.409 3.911 4.320 -0.000 0.000 0.230 242 A C 1.965 179.614 177.584 0.109 0.000 1.593 242 A CA 2.820 54.969 52.037 0.187 0.000 0.728 242 A CB -1.600 17.477 19.000 0.129 0.000 0.848 242 A HN 0.387 nan 8.150 nan 0.000 0.490 243 D N -2.511 117.887 120.400 -0.002 0.000 2.350 243 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 243 D C 1.117 177.250 176.300 -0.277 0.000 0.968 243 D CA 0.749 54.640 54.000 -0.182 0.000 0.894 243 D CB -0.151 40.447 40.800 -0.337 0.000 0.909 243 D HN 0.465 nan 8.370 nan 0.000 0.520 244 F N -0.565 119.432 119.950 0.078 0.000 2.731 244 F HA 0.302 4.829 4.527 -0.000 0.000 0.298 244 F C 1.824 177.638 175.800 0.023 0.000 1.106 244 F CA -0.240 57.784 58.000 0.041 0.000 1.329 244 F CB -0.088 38.928 39.000 0.027 0.000 1.100 244 F HN -0.046 nan 8.300 nan 0.000 0.592 245 I N 0.572 121.259 120.570 0.195 0.000 2.145 245 I HA -0.425 3.745 4.170 -0.000 0.000 0.244 245 I C 1.641 177.819 176.117 0.101 0.000 1.075 245 I CA 1.899 63.278 61.300 0.131 0.000 1.332 245 I CB -0.500 37.584 38.000 0.141 0.000 1.033 245 I HN 0.237 nan 8.210 nan 0.000 0.410 246 N N 0.076 118.832 118.700 0.093 0.000 2.515 246 N HA -0.072 4.667 4.740 -0.000 0.000 0.185 246 N C -0.240 175.313 175.510 0.071 0.000 1.109 246 N CA 0.144 53.238 53.050 0.073 0.000 0.903 246 N CB 0.100 38.621 38.487 0.058 0.000 0.969 246 N HN 0.304 nan 8.380 nan 0.000 0.450 247 D N 0.932 121.392 120.400 0.101 0.000 2.522 247 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 247 D C 1.339 177.678 176.300 0.065 0.000 1.149 247 D CA 0.149 54.211 54.000 0.103 0.000 0.981 247 D CB 0.945 41.860 40.800 0.191 0.000 1.041 247 D HN 0.284 nan 8.370 nan 0.000 0.518 248 T N -1.524 113.054 114.554 0.039 0.000 2.778 248 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 248 T C 1.932 176.630 174.700 -0.004 0.000 1.050 248 T CA 1.584 63.693 62.100 0.014 0.000 1.137 248 T CB -0.138 68.738 68.868 0.013 0.000 0.860 248 T HN 0.259 nan 8.240 nan 0.000 0.468 249 S N 0.395 116.097 115.700 0.003 0.000 2.515 249 S HA 0.133 4.603 4.470 -0.000 0.000 0.231 249 S C 0.661 175.237 174.600 -0.039 0.000 0.987 249 S CA -0.261 57.931 58.200 -0.014 0.000 0.936 249 S CB -0.591 62.607 63.200 -0.003 0.000 0.766 249 S HN 0.401 nan 8.310 nan 0.000 0.528 250 V N 2.561 122.448 119.914 -0.045 0.000 2.368 250 V HA 0.592 4.712 4.120 -0.000 0.000 0.266 250 V C 1.057 177.056 176.094 -0.158 0.000 1.045 250 V CA -0.471 61.759 62.300 -0.117 0.000 0.899 250 V CB 0.384 32.123 31.823 -0.140 0.000 1.006 250 V HN 0.444 nan 8.190 nan 0.000 0.470 251 G N 5.374 114.071 108.800 -0.172 0.000 2.442 251 G HA2 0.492 4.452 3.960 -0.000 0.000 0.249 251 G HA3 0.492 4.452 3.960 -0.000 0.000 0.249 251 G C -0.583 174.134 174.900 -0.305 0.000 1.263 251 G CA -0.413 44.569 45.100 -0.197 0.000 0.846 251 G HN 0.641 nan 8.290 nan 0.000 0.555 252 L N 2.613 123.582 121.223 -0.423 0.000 2.319 252 L HA 0.484 4.823 4.340 -0.000 0.000 0.281 252 L C -0.311 176.168 176.870 -0.651 0.000 1.005 252 L CA -0.486 53.872 54.840 -0.805 0.000 0.828 252 L CB 1.613 42.926 42.059 -1.242 0.000 1.227 252 L HN 0.318 nan 8.230 nan 0.000 0.415 253 I N 2.566 122.909 120.570 -0.378 0.000 2.410 253 I HA 0.460 4.630 4.170 -0.000 0.000 0.286 253 I C 0.468 176.558 176.117 -0.045 0.000 1.009 253 I CA -0.412 60.738 61.300 -0.251 0.000 1.111 253 I CB 1.985 39.899 38.000 -0.143 0.000 1.262 253 I HN 0.621 nan 8.210 nan 0.000 0.443 254 G N 5.399 114.012 108.800 -0.312 0.000 2.356 254 G HA2 0.594 4.554 3.960 -0.000 0.000 0.322 254 G HA3 0.594 4.554 3.960 -0.000 0.000 0.322 254 G C -0.822 174.034 174.900 -0.073 0.000 1.125 254 G CA -0.348 44.685 45.100 -0.112 0.000 0.885 254 G HN 0.332 nan 8.290 nan 0.000 0.467 255 V N 2.664 122.563 119.914 -0.024 0.000 2.350 255 V HA 0.300 4.420 4.120 -0.000 0.000 0.285 255 V C 0.001 176.095 176.094 -0.000 0.000 1.014 255 V CA -0.744 61.544 62.300 -0.020 0.000 0.831 255 V CB 1.147 32.973 31.823 0.006 0.000 1.000 255 V HN 0.799 nan 8.190 nan 0.000 0.433 256 E N 6.378 126.588 120.200 0.017 0.000 2.283 256 E HA 0.356 4.706 4.350 -0.000 0.000 0.271 256 E C -2.456 174.137 176.600 -0.012 0.000 1.031 256 E CA -1.933 54.459 56.400 -0.013 0.000 0.868 256 E CB 1.505 31.210 29.700 0.009 0.000 1.094 256 E HN 0.430 nan 8.360 nan 0.000 0.401 257 P HA 0.022 nan 4.420 nan 0.000 0.276 257 P C 0.051 177.389 177.300 0.063 0.000 1.235 257 P CA -0.004 63.051 63.100 -0.076 0.000 0.772 257 P CB 1.081 32.622 31.700 -0.266 0.000 0.871 258 G N 2.354 111.233 108.800 0.132 0.000 3.042 258 G HA2 0.275 4.235 3.960 -0.000 0.000 0.212 258 G HA3 0.275 4.235 3.960 -0.000 0.000 0.212 258 G C 0.947 175.949 174.900 0.171 0.000 1.166 258 G CA 0.485 45.655 45.100 0.116 0.000 0.767 258 G HN 0.822 nan 8.290 nan 0.000 0.546 259 G N 0.771 109.655 108.800 0.141 0.000 2.634 259 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.309 259 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.309 259 G C 0.862 175.852 174.900 0.150 0.000 1.265 259 G CA 0.508 45.693 45.100 0.143 0.000 0.998 259 G HN 0.388 nan 8.290 nan 0.000 0.551 260 H N 2.332 121.585 119.070 0.304 0.000 2.556 260 H HA 0.376 4.932 4.556 -0.000 0.000 0.268 260 H C 1.529 176.918 175.328 0.103 0.000 0.996 260 H CA 1.592 57.730 56.048 0.151 0.000 1.157 260 H CB -0.220 29.572 29.762 0.049 0.000 1.355 260 H HN 1.759 nan 8.280 nan 0.000 0.597 261 G N 0.054 108.979 108.800 0.208 0.000 2.521 261 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.589 261 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.589 261 G C 0.405 175.378 174.900 0.122 0.000 1.501 261 G CA -0.552 44.625 45.100 0.129 0.000 0.887 261 G HN -0.030 nan 8.290 nan 0.000 0.654 262 I N 1.498 122.080 120.570 0.019 0.000 2.118 262 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 262 I C 2.894 179.028 176.117 0.029 0.000 1.070 262 I CA 2.398 63.653 61.300 -0.076 0.000 1.327 262 I CB -0.827 36.917 38.000 -0.426 0.000 1.034 262 I HN 0.864 nan 8.210 nan 0.000 0.405 263 E N 1.175 121.373 120.200 -0.005 0.000 2.396 263 E HA -0.213 4.136 4.350 -0.000 0.000 0.200 263 E C 1.691 178.314 176.600 0.038 0.000 1.023 263 E CA 1.714 58.123 56.400 0.014 0.000 0.857 263 E CB -1.110 28.594 29.700 0.006 0.000 0.775 263 E HN 0.637 nan 8.360 nan 0.000 0.525 264 T N -3.523 111.070 114.554 0.064 0.000 3.067 264 T HA 0.297 4.647 4.350 -0.000 0.000 0.257 264 T C 1.649 176.369 174.700 0.034 0.000 1.105 264 T CA 0.941 63.071 62.100 0.050 0.000 1.104 264 T CB -0.156 68.757 68.868 0.076 0.000 0.925 264 T HN 0.380 nan 8.240 nan 0.000 0.498 265 G N 1.429 110.265 108.800 0.059 0.000 2.179 265 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 265 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 265 G C -0.067 174.720 174.900 -0.189 0.000 0.977 265 G CA 0.191 45.261 45.100 -0.050 0.000 0.641 265 G HN 0.650 nan 8.290 nan 0.000 0.533 266 E N 1.047 121.223 120.200 -0.041 0.000 2.136 266 E HA 0.504 4.854 4.350 -0.000 0.000 0.246 266 E C 0.368 177.058 176.600 0.150 0.000 1.017 266 E CA -0.139 56.255 56.400 -0.011 0.000 0.883 266 E CB 0.185 29.903 29.700 0.030 0.000 1.199 266 E HN 0.870 nan 8.360 nan 0.000 0.447 267 H N -1.407 117.755 119.070 0.153 0.000 3.161 267 H HA 0.686 5.242 4.556 -0.000 0.000 0.285 267 H C 0.066 175.431 175.328 0.063 0.000 1.588 267 H CA -1.253 54.864 56.048 0.115 0.000 1.218 267 H CB 0.991 30.787 29.762 0.057 0.000 1.841 267 H HN 0.158 nan 8.280 nan 0.000 0.623 268 G N -1.182 107.817 108.800 0.331 0.000 4.988 268 G HA2 0.533 4.493 3.960 -0.000 0.000 0.227 268 G HA3 0.533 4.493 3.960 -0.000 0.000 0.227 268 G C -0.662 174.336 174.900 0.163 0.000 0.955 268 G CA 0.032 45.238 45.100 0.177 0.000 0.784 268 G HN 0.841 nan 8.290 nan 0.000 0.537 269 A N 1.775 124.757 122.820 0.270 0.000 3.150 269 A HA 0.686 5.006 4.320 -0.000 0.000 0.328 269 A C -1.008 176.627 177.584 0.085 0.000 1.104 269 A CA -1.252 50.831 52.037 0.076 0.000 0.937 269 A CB 0.976 19.976 19.000 0.000 0.000 1.073 269 A HN 0.166 nan 8.150 nan 0.000 0.497 270 P HA -0.157 nan 4.420 nan 0.000 0.219 270 P C 1.613 178.889 177.300 -0.040 0.000 1.150 270 P CA 0.477 63.602 63.100 0.042 0.000 0.814 270 P CB 0.282 31.985 31.700 0.005 0.000 0.787 271 L N -0.556 120.606 121.223 -0.103 0.000 2.042 271 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 271 L C 2.096 178.842 176.870 -0.206 0.000 1.076 271 L CA 1.812 56.532 54.840 -0.200 0.000 0.749 271 L CB -0.208 41.659 42.059 -0.321 0.000 0.893 271 L HN -0.123 nan 8.230 nan 0.000 0.432 272 K N -1.815 118.444 120.400 -0.234 0.000 2.360 272 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 272 K C 0.405 176.609 176.600 -0.659 0.000 1.049 272 K CA 0.366 56.405 56.287 -0.414 0.000 1.049 272 K CB 0.437 32.649 32.500 -0.481 0.000 0.881 272 K HN 0.434 nan 8.250 nan 0.000 0.542 273 H N -0.825 118.213 119.070 -0.053 0.000 2.777 273 H HA 0.307 4.862 4.556 -0.000 0.000 0.244 273 H C 0.595 175.962 175.328 0.064 0.000 1.185 273 H CA -0.069 55.964 56.048 -0.025 0.000 0.945 273 H CB 0.969 30.631 29.762 -0.166 0.000 1.994 273 H HN 0.095 nan 8.280 nan 0.000 0.638 274 G N 0.253 109.111 108.800 0.097 0.000 3.122 274 G HA2 0.569 4.529 3.960 -0.000 0.000 0.180 274 G HA3 0.569 4.529 3.960 -0.000 0.000 0.180 274 G C -0.755 174.179 174.900 0.058 0.000 1.279 274 G CA -0.737 44.417 45.100 0.090 0.000 0.987 274 G HN 0.152 nan 8.290 nan 0.000 0.589 275 R N -0.966 119.561 120.500 0.046 0.000 2.548 275 R HA 0.457 4.797 4.340 -0.000 0.000 0.280 275 R C -1.110 175.225 176.300 0.059 0.000 1.061 275 R CA -0.560 55.570 56.100 0.050 0.000 0.915 275 R CB 2.104 32.431 30.300 0.044 0.000 1.210 275 R HN 0.380 nan 8.270 nan 0.000 0.442 276 V N 3.452 123.419 119.914 0.090 0.000 2.694 276 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 276 V C 0.977 177.120 176.094 0.081 0.000 1.054 276 V CA 1.189 63.563 62.300 0.124 0.000 1.161 276 V CB 0.789 32.727 31.823 0.191 0.000 0.916 276 V HN 0.961 nan 8.190 nan 0.000 0.490 277 G N 4.092 112.939 108.800 0.077 0.000 2.749 277 G HA2 0.718 4.678 3.960 -0.000 0.000 0.300 277 G HA3 0.718 4.678 3.960 -0.000 0.000 0.300 277 G C -1.418 173.493 174.900 0.018 0.000 1.352 277 G CA -0.820 44.304 45.100 0.040 0.000 0.789 277 G HN 0.544 nan 8.290 nan 0.000 0.509 278 I N 1.026 121.585 120.570 -0.018 0.000 2.448 278 I HA 0.444 4.614 4.170 -0.000 0.000 0.281 278 I C -1.397 174.766 176.117 0.076 0.000 1.027 278 I CA -0.562 60.669 61.300 -0.115 0.000 1.111 278 I CB 1.543 39.336 38.000 -0.346 0.000 1.236 278 I HN 0.518 nan 8.210 nan 0.000 0.452 279 Y N 6.779 127.075 120.300 -0.007 0.000 2.609 279 Y HA 0.372 4.921 4.550 -0.000 0.000 0.336 279 Y C -0.129 175.907 175.900 0.226 0.000 1.129 279 Y CA -1.656 56.492 58.100 0.081 0.000 1.040 279 Y CB 1.222 39.710 38.460 0.047 0.000 1.310 279 Y HN 0.432 nan 8.280 nan 0.000 0.460 280 F N 3.630 122.938 119.950 -1.070 0.000 3.091 280 F HA -0.133 4.394 4.527 -0.000 0.000 0.288 280 F C 0.991 176.676 175.800 -0.192 0.000 0.907 280 F CA 2.036 59.589 58.000 -0.745 0.000 1.028 280 F CB -0.961 37.604 39.000 -0.724 0.000 1.022 280 F HN 1.475 nan 8.300 nan 0.000 0.665 281 G N 1.167 109.890 108.800 -0.128 0.000 2.160 281 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 281 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 281 G C 0.186 175.163 174.900 0.129 0.000 1.008 281 G CA 0.707 45.799 45.100 -0.013 0.000 0.724 281 G HN 1.575 nan 8.290 nan 0.000 0.514 282 M N -2.674 117.008 119.600 0.137 0.000 2.578 282 M HA 0.719 5.199 4.480 -0.000 0.000 0.276 282 M C -0.878 175.480 176.300 0.097 0.000 1.245 282 M CA -1.228 54.196 55.300 0.206 0.000 0.871 282 M CB 1.691 34.395 32.600 0.173 0.000 1.722 282 M HN -0.037 nan 8.290 nan 0.000 0.473 283 K N 1.704 122.205 120.400 0.169 0.000 2.264 283 K HA 0.817 5.136 4.320 -0.000 0.000 0.277 283 K C -1.557 175.230 176.600 0.313 0.000 1.067 283 K CA -0.084 56.288 56.287 0.141 0.000 0.900 283 K CB 1.054 33.692 32.500 0.230 0.000 1.124 283 K HN 0.856 nan 8.250 nan 0.000 0.469 284 A N 4.835 127.804 122.820 0.249 0.000 2.601 284 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 284 A C -2.935 174.731 177.584 0.138 0.000 1.075 284 A CA -1.341 50.835 52.037 0.232 0.000 0.671 284 A CB 1.397 20.495 19.000 0.163 0.000 1.277 284 A HN 0.552 nan 8.150 nan 0.000 0.417 285 P HA 0.307 nan 4.420 nan 0.000 0.268 285 P C -0.809 176.498 177.300 0.012 0.000 1.204 285 P CA 0.515 63.629 63.100 0.022 0.000 0.768 285 P CB 0.444 32.110 31.700 -0.057 0.000 0.842 286 M N 2.454 122.064 119.600 0.017 0.000 2.690 286 M HA 0.445 4.925 4.480 -0.000 0.000 0.302 286 M C 0.116 176.407 176.300 -0.016 0.000 1.234 286 M CA -1.057 54.236 55.300 -0.011 0.000 0.853 286 M CB 1.757 34.358 32.600 0.002 0.000 1.748 286 M HN 0.198 nan 8.290 nan 0.000 0.469 287 M N 3.009 122.579 119.600 -0.050 0.000 2.094 287 M HA 0.315 4.795 4.480 -0.000 0.000 0.348 287 M C -0.378 175.882 176.300 -0.067 0.000 1.267 287 M CA 0.166 55.442 55.300 -0.041 0.000 1.125 287 M CB -0.122 32.439 32.600 -0.065 0.000 1.527 287 M HN 0.609 nan 8.290 nan 0.000 0.447 288 Q N 1.358 121.132 119.800 -0.043 0.000 2.511 288 Q HA 0.671 5.011 4.340 -0.000 0.000 0.289 288 Q C -0.595 175.383 176.000 -0.038 0.000 1.021 288 Q CA -1.022 54.747 55.803 -0.057 0.000 0.785 288 Q CB 1.261 29.966 28.738 -0.054 0.000 1.472 288 Q HN 0.565 nan 8.270 nan 0.000 0.411 289 T N -1.975 112.553 114.554 -0.044 0.000 2.766 289 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 289 T C 1.202 175.892 174.700 -0.018 0.000 1.024 289 T CA -0.028 62.053 62.100 -0.030 0.000 1.018 289 T CB 0.930 69.777 68.868 -0.035 0.000 1.002 289 T HN 0.793 nan 8.240 nan 0.000 0.532 290 A N 0.166 122.980 122.820 -0.010 0.000 2.125 290 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 290 A C 1.928 179.509 177.584 -0.005 0.000 1.156 290 A CA 1.526 53.562 52.037 -0.002 0.000 0.671 290 A CB -0.952 18.049 19.000 0.000 0.000 0.794 290 A HN 0.893 nan 8.150 nan 0.000 0.459 291 D N -1.781 118.611 120.400 -0.012 0.000 2.249 291 D HA 0.215 4.855 4.640 -0.000 0.000 0.205 291 D C 1.431 177.721 176.300 -0.017 0.000 0.962 291 D CA 1.537 55.529 54.000 -0.014 0.000 0.860 291 D CB 0.128 40.918 40.800 -0.018 0.000 0.955 291 D HN 0.550 nan 8.370 nan 0.000 0.505 292 G N -0.326 108.459 108.800 -0.024 0.000 2.154 292 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.186 292 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.186 292 G C -0.026 174.841 174.900 -0.055 0.000 1.000 292 G CA -0.409 44.673 45.100 -0.030 0.000 0.664 292 G HN 0.148 nan 8.290 nan 0.000 0.513 293 Q N 0.535 120.297 119.800 -0.064 0.000 2.259 293 Q HA 0.473 4.813 4.340 -0.000 0.000 0.249 293 Q C 0.691 176.612 176.000 -0.131 0.000 0.914 293 Q CA -0.453 55.294 55.803 -0.094 0.000 0.904 293 Q CB 1.434 30.128 28.738 -0.074 0.000 1.213 293 Q HN 0.337 nan 8.270 nan 0.000 0.428 294 I N 2.317 122.760 120.570 -0.211 0.000 2.471 294 I HA 0.097 4.267 4.170 -0.000 0.000 0.286 294 I C 0.891 176.888 176.117 -0.199 0.000 1.079 294 I CA 0.262 61.399 61.300 -0.271 0.000 1.398 294 I CB 0.016 37.684 38.000 -0.553 0.000 1.403 294 I HN 0.472 nan 8.210 nan 0.000 0.530 295 E N 4.830 124.939 120.200 -0.152 0.000 2.254 295 E HA 0.389 4.739 4.350 -0.000 0.000 0.258 295 E C -0.485 176.049 176.600 -0.109 0.000 1.033 295 E CA -0.811 55.522 56.400 -0.112 0.000 0.893 295 E CB 1.329 30.976 29.700 -0.088 0.000 1.204 295 E HN 0.479 nan 8.360 nan 0.000 0.425 296 E N 0.327 120.482 120.200 -0.075 0.000 2.318 296 E HA 0.230 4.580 4.350 -0.000 0.000 0.265 296 E C -0.845 175.731 176.600 -0.041 0.000 1.069 296 E CA -0.289 56.079 56.400 -0.054 0.000 0.893 296 E CB 1.414 31.103 29.700 -0.019 0.000 1.076 296 E HN 0.085 nan 8.360 nan 0.000 0.414 297 S N 1.382 117.063 115.700 -0.032 0.000 2.429 297 S HA 0.214 4.684 4.470 -0.000 0.000 0.302 297 S C -1.443 173.161 174.600 0.007 0.000 1.115 297 S CA -0.495 57.693 58.200 -0.018 0.000 1.095 297 S CB 0.117 63.295 63.200 -0.036 0.000 0.987 297 S HN 0.396 nan 8.310 nan 0.000 0.474 298 Y N 3.761 124.025 120.300 -0.061 0.000 2.361 298 Y HA 0.685 5.234 4.550 -0.000 0.000 0.332 298 Y C -0.066 175.797 175.900 -0.063 0.000 1.101 298 Y CA -0.223 57.838 58.100 -0.065 0.000 1.137 298 Y CB 1.350 39.758 38.460 -0.087 0.000 1.207 298 Y HN 0.577 nan 8.280 nan 0.000 0.463 299 S N 5.539 120.261 115.700 -1.630 0.000 2.580 299 S HA 0.221 4.691 4.470 -0.000 0.000 0.281 299 S C 0.137 174.169 174.600 -0.946 0.000 1.129 299 S CA -0.602 56.913 58.200 -1.143 0.000 0.862 299 S CB 0.604 63.525 63.200 -0.466 0.000 1.090 299 S HN 0.972 nan 8.310 nan 0.000 0.451 300 I N 3.008 123.292 120.570 -0.476 0.000 2.361 300 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 300 I C 0.788 176.845 176.117 -0.100 0.000 1.133 300 I CA 1.433 62.640 61.300 -0.154 0.000 1.413 300 I CB -0.110 37.880 38.000 -0.015 0.000 1.073 300 I HN 0.690 nan 8.210 nan 0.000 0.424 301 S N 0.665 116.313 115.700 -0.086 0.000 2.430 301 S HA 0.510 4.980 4.470 -0.000 0.000 0.289 301 S C 1.042 175.588 174.600 -0.090 0.000 1.143 301 S CA -0.220 57.956 58.200 -0.040 0.000 1.067 301 S CB 1.608 64.825 63.200 0.028 0.000 0.964 301 S HN 0.330 nan 8.310 nan 0.000 0.485 302 A N 4.067 126.858 122.820 -0.048 0.000 1.978 302 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 302 A C 2.097 179.663 177.584 -0.029 0.000 1.170 302 A CA 1.596 53.611 52.037 -0.037 0.000 0.636 302 A CB -1.390 17.610 19.000 0.000 0.000 0.810 302 A HN 1.099 nan 8.150 nan 0.000 0.448 303 G N -0.878 107.910 108.800 -0.019 0.000 2.559 303 G HA2 0.127 4.087 3.960 -0.000 0.000 0.216 303 G HA3 0.127 4.087 3.960 -0.000 0.000 0.216 303 G C 0.888 175.772 174.900 -0.027 0.000 1.126 303 G CA 0.477 45.571 45.100 -0.009 0.000 0.778 303 G HN 0.460 nan 8.290 nan 0.000 0.543 304 L N 1.661 122.842 121.223 -0.071 0.000 3.034 304 L HA 0.219 4.559 4.340 -0.000 0.000 0.245 304 L C 0.866 177.702 176.870 -0.056 0.000 1.295 304 L CA -0.216 54.572 54.840 -0.086 0.000 1.068 304 L CB 0.442 42.381 42.059 -0.201 0.000 1.426 304 L HN 0.174 nan 8.230 nan 0.000 0.531 305 D N -0.577 119.816 120.400 -0.012 0.000 2.339 305 D HA -0.113 4.527 4.640 -0.000 0.000 0.217 305 D C 0.640 176.977 176.300 0.062 0.000 1.050 305 D CA -0.375 53.626 54.000 0.002 0.000 0.856 305 D CB 0.138 40.938 40.800 -0.000 0.000 0.922 305 D HN 0.111 nan 8.370 nan 0.000 0.518 306 F N 3.973 123.881 119.950 -0.069 0.000 2.519 306 F HA 0.162 4.689 4.527 -0.000 0.000 0.375 306 F C -1.482 174.297 175.800 -0.036 0.000 1.084 306 F CA -2.695 55.265 58.000 -0.067 0.000 1.147 306 F CB 0.845 39.800 39.000 -0.075 0.000 1.088 306 F HN -0.169 nan 8.300 nan 0.000 0.555 307 P HA -0.039 nan 4.420 nan 0.000 0.259 307 P C -0.070 176.991 177.300 -0.399 0.000 1.307 307 P CA 0.590 63.497 63.100 -0.322 0.000 0.768 307 P CB 0.306 31.859 31.700 -0.245 0.000 1.199 308 S N -1.743 113.573 115.700 -0.641 0.000 3.121 308 S HA 0.654 5.123 4.470 -0.000 0.000 0.324 308 S C -1.576 173.023 174.600 -0.002 0.000 1.192 308 S CA -0.511 57.477 58.200 -0.354 0.000 0.937 308 S CB 1.407 64.362 63.200 -0.408 0.000 1.336 308 S HN -0.092 nan 8.310 nan 0.000 0.664 309 V N 0.314 120.337 119.914 0.183 0.000 3.167 309 V HA 0.686 4.806 4.120 -0.000 0.000 0.293 309 V C 0.111 176.335 176.094 0.218 0.000 1.379 309 V CA 0.081 62.515 62.300 0.223 0.000 1.019 309 V CB 1.305 33.130 31.823 0.003 0.000 1.115 309 V HN 1.264 nan 8.190 nan 0.000 0.442 310 G N 4.554 113.475 108.800 0.202 0.000 2.391 310 G HA2 0.300 4.260 3.960 -0.000 0.000 0.234 310 G HA3 0.300 4.260 3.960 -0.000 0.000 0.234 310 G C -1.849 173.064 174.900 0.022 0.000 1.284 310 G CA -0.044 45.136 45.100 0.134 0.000 0.873 310 G HN 0.675 nan 8.290 nan 0.000 0.549 311 P HA -0.149 nan 4.420 nan 0.000 0.215 311 P C 1.743 178.954 177.300 -0.149 0.000 1.153 311 P CA 1.215 64.343 63.100 0.047 0.000 0.853 311 P CB 0.168 32.032 31.700 0.272 0.000 0.788 312 Q N -1.442 117.969 119.800 -0.649 0.000 2.170 312 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 312 Q C 2.059 177.899 176.000 -0.268 0.000 0.976 312 Q CA 1.317 56.653 55.803 -0.780 0.000 0.858 312 Q CB -0.291 27.707 28.738 -1.234 0.000 0.907 312 Q HN 0.372 nan 8.270 nan 0.000 0.433 313 H N -0.585 118.394 119.070 -0.151 0.000 2.326 313 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 313 H C 1.990 177.139 175.328 -0.298 0.000 1.081 313 H CA 1.395 57.377 56.048 -0.109 0.000 1.334 313 H CB -0.256 29.392 29.762 -0.188 0.000 1.385 313 H HN 0.440 nan 8.280 nan 0.000 0.504 314 A N 0.844 123.475 122.820 -0.314 0.000 1.940 314 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 314 A C 2.318 179.653 177.584 -0.416 0.000 1.176 314 A CA 1.713 53.347 52.037 -0.671 0.000 0.631 314 A CB -0.969 17.219 19.000 -1.353 0.000 0.814 314 A HN 0.486 nan 8.150 nan 0.000 0.446 315 Y N 0.286 120.509 120.300 -0.129 0.000 2.184 315 Y HA -0.066 4.484 4.550 -0.000 0.000 0.290 315 Y C 1.919 177.926 175.900 0.178 0.000 1.129 315 Y CA 1.627 59.891 58.100 0.273 0.000 1.144 315 Y CB -0.396 38.297 38.460 0.388 0.000 0.995 315 Y HN 0.187 nan 8.280 nan 0.000 0.513 316 L N 0.742 121.988 121.223 0.039 0.000 2.187 316 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 316 L C 2.513 179.410 176.870 0.044 0.000 1.100 316 L CA 1.722 56.566 54.840 0.006 0.000 0.765 316 L CB -0.660 41.521 42.059 0.203 0.000 0.904 316 L HN 0.463 nan 8.230 nan 0.000 0.437 317 N N -0.205 118.548 118.700 0.089 0.000 2.135 317 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 317 N C 2.079 177.604 175.510 0.025 0.000 1.027 317 N CA 1.497 54.618 53.050 0.119 0.000 0.849 317 N CB 0.118 38.590 38.487 -0.025 0.000 1.002 317 N HN 0.326 nan 8.380 nan 0.000 0.425 318 S N 1.581 117.286 115.700 0.008 0.000 2.400 318 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 318 S C 2.108 176.693 174.600 -0.026 0.000 1.025 318 S CA 1.244 59.474 58.200 0.050 0.000 0.993 318 S CB -0.877 62.454 63.200 0.219 0.000 0.808 318 S HN 0.578 nan 8.310 nan 0.000 0.478 319 I N -2.464 118.019 120.570 -0.145 0.000 3.793 319 I HA 0.508 4.678 4.170 -0.000 0.000 0.315 319 I C 1.567 177.640 176.117 -0.074 0.000 1.275 319 I CA 0.268 61.484 61.300 -0.140 0.000 1.214 319 I CB -0.698 37.137 38.000 -0.274 0.000 1.018 319 I HN 0.408 nan 8.210 nan 0.000 0.439 320 G N 2.398 111.170 108.800 -0.046 0.000 2.159 320 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.256 320 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.256 320 G C 0.998 175.877 174.900 -0.035 0.000 0.977 320 G CA 0.595 45.681 45.100 -0.023 0.000 0.652 320 G HN 0.487 nan 8.290 nan 0.000 0.531 321 R N 0.779 121.252 120.500 -0.046 0.000 2.115 321 R HA 0.521 4.861 4.340 -0.000 0.000 0.226 321 R C 1.325 177.574 176.300 -0.084 0.000 1.100 321 R CA 2.250 58.320 56.100 -0.050 0.000 0.980 321 R CB -0.266 30.014 30.300 -0.033 0.000 0.875 321 R HN 1.201 nan 8.270 nan 0.000 0.445 322 A N -0.241 122.550 122.820 -0.048 0.000 2.413 322 A HA 0.569 4.889 4.320 -0.000 0.000 0.307 322 A C -1.569 175.933 177.584 -0.136 0.000 1.087 322 A CA -0.881 51.060 52.037 -0.160 0.000 0.750 322 A CB 1.278 20.218 19.000 -0.099 0.000 1.296 322 A HN 0.240 nan 8.150 nan 0.000 0.423 323 D N 0.537 120.730 120.400 -0.345 0.000 2.256 323 D HA 0.514 5.154 4.640 -0.000 0.000 0.246 323 D C -1.557 174.441 176.300 -0.503 0.000 1.042 323 D CA 0.439 54.294 54.000 -0.242 0.000 0.841 323 D CB 1.482 42.189 40.800 -0.155 0.000 1.223 323 D HN 0.406 nan 8.370 nan 0.000 0.470 324 Y N 0.293 120.556 120.300 -0.062 0.000 2.364 324 Y HA 0.420 4.969 4.550 -0.000 0.000 0.340 324 Y C 0.574 176.410 175.900 -0.107 0.000 0.975 324 Y CA -0.874 57.179 58.100 -0.079 0.000 1.089 324 Y CB 1.761 40.179 38.460 -0.069 0.000 1.192 324 Y HN 0.134 nan 8.280 nan 0.000 0.454 325 V N -0.869 119.013 119.914 -0.052 0.000 3.156 325 V HA 0.960 5.079 4.120 -0.000 0.000 0.311 325 V C -0.524 175.559 176.094 -0.017 0.000 1.208 325 V CA -1.061 61.198 62.300 -0.068 0.000 1.063 325 V CB 1.751 33.434 31.823 -0.233 0.000 1.098 325 V HN 0.729 nan 8.190 nan 0.000 0.452 326 S N 0.542 116.260 115.700 0.031 0.000 2.570 326 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 326 S C -1.162 173.500 174.600 0.102 0.000 1.099 326 S CA -0.734 57.507 58.200 0.069 0.000 0.913 326 S CB 1.940 65.184 63.200 0.073 0.000 1.085 326 S HN 0.860 nan 8.310 nan 0.000 0.480 327 I N 2.454 123.117 120.570 0.155 0.000 2.582 327 I HA 0.402 4.571 4.170 -0.000 0.000 0.292 327 I C 0.698 176.907 176.117 0.154 0.000 1.066 327 I CA -0.214 61.176 61.300 0.150 0.000 1.053 327 I CB 2.122 40.211 38.000 0.149 0.000 1.241 327 I HN 1.064 nan 8.210 nan 0.000 0.421 328 T N 0.475 115.077 114.554 0.080 0.000 2.816 328 T HA 0.210 4.560 4.350 -0.000 0.000 0.282 328 T C 0.875 175.589 174.700 0.024 0.000 0.993 328 T CA -0.420 61.730 62.100 0.083 0.000 0.994 328 T CB 1.251 70.168 68.868 0.081 0.000 1.025 328 T HN 0.451 nan 8.240 nan 0.000 0.529 329 D N 0.695 121.134 120.400 0.066 0.000 2.106 329 D HA -0.115 4.525 4.640 -0.000 0.000 0.191 329 D C 1.713 178.008 176.300 -0.009 0.000 0.997 329 D CA 1.490 55.508 54.000 0.031 0.000 0.834 329 D CB -0.394 40.464 40.800 0.096 0.000 0.956 329 D HN 0.629 nan 8.370 nan 0.000 0.448 330 D N 0.482 120.901 120.400 0.032 0.000 2.144 330 D HA -0.114 4.525 4.640 -0.000 0.000 0.199 330 D C 1.977 178.273 176.300 -0.006 0.000 0.984 330 D CA 0.740 54.751 54.000 0.020 0.000 0.834 330 D CB -0.224 40.599 40.800 0.040 0.000 0.955 330 D HN 0.419 nan 8.370 nan 0.000 0.465 331 E N 0.451 120.639 120.200 -0.019 0.000 2.072 331 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 331 E C 2.097 178.653 176.600 -0.073 0.000 0.985 331 E CA 0.923 57.306 56.400 -0.028 0.000 0.801 331 E CB -0.021 29.671 29.700 -0.013 0.000 0.750 331 E HN 0.194 nan 8.360 nan 0.000 0.452 332 A N 1.212 123.920 122.820 -0.186 0.000 1.898 332 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 332 A C 2.190 179.734 177.584 -0.065 0.000 1.181 332 A CA 0.933 52.807 52.037 -0.270 0.000 0.620 332 A CB -0.608 17.965 19.000 -0.712 0.000 0.819 332 A HN 0.119 nan 8.150 nan 0.000 0.442 333 L N -0.610 120.581 121.223 -0.053 0.000 2.012 333 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 333 L C 2.809 179.730 176.870 0.084 0.000 1.073 333 L CA 1.796 56.632 54.840 -0.007 0.000 0.748 333 L CB -0.491 41.548 42.059 -0.033 0.000 0.891 333 L HN 0.505 nan 8.230 nan 0.000 0.431 334 E N 0.622 120.852 120.200 0.050 0.000 2.051 334 E HA -0.251 4.098 4.350 -0.000 0.000 0.192 334 E C 2.137 178.788 176.600 0.084 0.000 0.991 334 E CA 1.570 58.008 56.400 0.063 0.000 0.799 334 E CB 0.039 29.760 29.700 0.034 0.000 0.748 334 E HN 0.436 nan 8.360 nan 0.000 0.449 335 A N 0.521 123.381 122.820 0.067 0.000 1.933 335 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 335 A C 2.090 179.731 177.584 0.095 0.000 1.175 335 A CA 1.354 53.428 52.037 0.062 0.000 0.628 335 A CB -0.918 18.104 19.000 0.036 0.000 0.814 335 A HN 0.432 nan 8.150 nan 0.000 0.444 336 F N 0.787 120.726 119.950 -0.018 0.000 2.102 336 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 336 F C 2.163 177.958 175.800 -0.008 0.000 1.105 336 F CA 2.111 60.104 58.000 -0.011 0.000 1.239 336 F CB -0.148 38.844 39.000 -0.014 0.000 0.991 336 F HN 0.105 nan 8.300 nan 0.000 0.474 337 K N -0.576 120.008 120.400 0.306 0.000 2.057 337 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 337 K C 2.008 178.624 176.600 0.027 0.000 1.050 337 K CA 1.828 58.216 56.287 0.169 0.000 0.935 337 K CB -0.652 31.935 32.500 0.145 0.000 0.715 337 K HN 0.250 nan 8.250 nan 0.000 0.439 338 T N 2.093 116.681 114.554 0.057 0.000 2.746 338 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 338 T C 1.761 176.497 174.700 0.060 0.000 1.039 338 T CA 1.013 63.175 62.100 0.102 0.000 1.142 338 T CB -0.178 68.764 68.868 0.123 0.000 0.866 338 T HN 0.061 nan 8.240 nan 0.000 0.444 339 L N 0.637 121.842 121.223 -0.030 0.000 2.093 339 L HA -0.007 4.332 4.340 -0.000 0.000 0.208 339 L C 2.507 179.300 176.870 -0.129 0.000 1.085 339 L CA 1.431 56.227 54.840 -0.073 0.000 0.755 339 L CB -0.786 41.197 42.059 -0.125 0.000 0.904 339 L HN 0.322 nan 8.230 nan 0.000 0.435 340 C N -0.711 118.465 119.300 -0.206 0.000 2.432 340 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 340 C C 2.913 177.807 174.990 -0.159 0.000 1.249 340 C CA 1.136 60.032 59.018 -0.202 0.000 1.725 340 C CB -1.003 26.610 27.740 -0.212 0.000 2.028 340 C HN 0.539 nan 8.230 nan 0.000 0.477 341 R N -0.370 120.010 120.500 -0.202 0.000 2.090 341 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 341 R C 1.897 177.953 176.300 -0.405 0.000 1.110 341 R CA 1.211 57.114 56.100 -0.328 0.000 0.973 341 R CB -0.236 29.778 30.300 -0.475 0.000 0.869 341 R HN 0.662 nan 8.270 nan 0.000 0.440 342 H N -1.090 117.952 119.070 -0.047 0.000 2.592 342 H HA 0.165 4.721 4.556 -0.000 0.000 0.265 342 H C 0.722 176.020 175.328 -0.051 0.000 0.955 342 H CA 0.383 56.404 56.048 -0.045 0.000 1.175 342 H CB 1.015 30.751 29.762 -0.043 0.000 1.433 342 H HN 0.205 nan 8.280 nan 0.000 0.537 343 E N -0.528 119.683 120.200 0.018 0.000 2.639 343 E HA 0.144 4.494 4.350 -0.000 0.000 0.225 343 E C 1.127 177.704 176.600 -0.038 0.000 0.921 343 E CA 0.440 56.835 56.400 -0.009 0.000 1.184 343 E CB 1.183 30.872 29.700 -0.017 0.000 1.160 343 E HN 0.425 nan 8.360 nan 0.000 0.547 344 G N 2.324 111.088 108.800 -0.060 0.000 2.221 344 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 344 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 344 G C 0.176 175.031 174.900 -0.075 0.000 1.041 344 G CA 0.590 45.649 45.100 -0.068 0.000 0.807 344 G HN 0.235 nan 8.290 nan 0.000 0.502 345 I N 0.207 120.718 120.570 -0.098 0.000 2.436 345 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 345 I C 0.369 176.374 176.117 -0.188 0.000 1.010 345 I CA -1.119 60.116 61.300 -0.108 0.000 1.098 345 I CB 1.830 39.783 38.000 -0.079 0.000 1.266 345 I HN -0.066 nan 8.210 nan 0.000 0.434 346 I N 8.296 128.750 120.570 -0.193 0.000 2.291 346 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 346 I C -2.144 173.820 176.117 -0.254 0.000 1.050 346 I CA -1.660 59.448 61.300 -0.320 0.000 1.245 346 I CB 0.716 38.601 38.000 -0.191 0.000 1.405 346 I HN 0.244 nan 8.210 nan 0.000 0.478 347 P HA 0.268 nan 4.420 nan 0.000 0.284 347 P C -0.539 176.808 177.300 0.077 0.000 1.258 347 P CA -0.425 62.606 63.100 -0.114 0.000 0.824 347 P CB 1.513 33.150 31.700 -0.105 0.000 1.038 348 A N 2.711 125.608 122.820 0.127 0.000 2.445 348 A HA 0.119 4.439 4.320 -0.000 0.000 0.242 348 A C 1.674 179.411 177.584 0.254 0.000 1.075 348 A CA -0.329 51.821 52.037 0.189 0.000 0.777 348 A CB -0.626 18.448 19.000 0.125 0.000 1.013 348 A HN 0.645 nan 8.150 nan 0.000 0.493 349 L N 0.763 122.136 121.223 0.250 0.000 2.265 349 L HA -0.194 4.145 4.340 -0.000 0.000 0.215 349 L C 2.189 179.222 176.870 0.273 0.000 1.117 349 L CA 1.397 56.372 54.840 0.225 0.000 0.782 349 L CB -0.361 41.749 42.059 0.085 0.000 0.914 349 L HN 0.855 nan 8.230 nan 0.000 0.441 350 E N -0.373 119.940 120.200 0.188 0.000 2.028 350 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 350 E C 2.294 179.002 176.600 0.181 0.000 0.988 350 E CA 1.510 57.992 56.400 0.136 0.000 0.799 350 E CB -0.193 29.540 29.700 0.055 0.000 0.755 350 E HN 0.261 nan 8.360 nan 0.000 0.447 351 S N 0.552 116.335 115.700 0.139 0.000 2.399 351 S HA -0.135 4.334 4.470 -0.000 0.000 0.231 351 S C 2.022 176.704 174.600 0.136 0.000 1.022 351 S CA 1.038 59.302 58.200 0.107 0.000 0.983 351 S CB -0.290 62.956 63.200 0.078 0.000 0.803 351 S HN 0.111 nan 8.310 nan 0.000 0.480 352 S N 0.876 116.681 115.700 0.175 0.000 2.440 352 S HA -0.132 4.337 4.470 -0.000 0.000 0.238 352 S C 1.494 176.141 174.600 0.077 0.000 1.010 352 S CA 1.120 59.400 58.200 0.134 0.000 0.972 352 S CB -0.332 62.981 63.200 0.188 0.000 0.774 352 S HN 0.600 nan 8.310 nan 0.000 0.501 353 H N 1.244 120.352 119.070 0.063 0.000 2.363 353 H HA 0.180 4.736 4.556 -0.000 0.000 0.301 353 H C 2.321 177.690 175.328 0.068 0.000 1.074 353 H CA 1.256 57.337 56.048 0.055 0.000 1.354 353 H CB -0.426 29.353 29.762 0.029 0.000 1.397 353 H HN 0.401 nan 8.280 nan 0.000 0.516 354 A N 0.654 123.580 122.820 0.178 0.000 1.873 354 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 354 A C 2.257 179.913 177.584 0.120 0.000 1.186 354 A CA 1.453 53.568 52.037 0.130 0.000 0.616 354 A CB -0.832 18.218 19.000 0.084 0.000 0.823 354 A HN 0.335 nan 8.150 nan 0.000 0.442 355 L N 0.046 121.321 121.223 0.086 0.000 2.012 355 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 355 L C 2.678 179.576 176.870 0.047 0.000 1.073 355 L CA 2.362 57.235 54.840 0.055 0.000 0.748 355 L CB -0.975 41.106 42.059 0.037 0.000 0.891 355 L HN 0.372 nan 8.230 nan 0.000 0.431 356 A N -1.409 121.441 122.820 0.050 0.000 1.917 356 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 356 A C 2.311 179.922 177.584 0.046 0.000 1.182 356 A CA 2.045 54.101 52.037 0.031 0.000 0.633 356 A CB -1.116 17.886 19.000 0.003 0.000 0.819 356 A HN 0.748 nan 8.150 nan 0.000 0.448 357 H N -0.240 118.839 119.070 0.015 0.000 2.357 357 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 357 H C 2.173 177.503 175.328 0.003 0.000 1.082 357 H CA 1.718 57.774 56.048 0.014 0.000 1.342 357 H CB -0.270 29.506 29.762 0.023 0.000 1.389 357 H HN 0.393 nan 8.280 nan 0.000 0.511 358 A N 0.222 123.020 122.820 -0.037 0.000 1.933 358 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 358 A C 2.210 179.729 177.584 -0.109 0.000 1.175 358 A CA 1.432 53.423 52.037 -0.077 0.000 0.628 358 A CB -0.675 18.323 19.000 -0.003 0.000 0.814 358 A HN 0.390 nan 8.150 nan 0.000 0.444 359 L N -0.074 121.103 121.223 -0.077 0.000 2.083 359 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 359 L C 2.368 179.179 176.870 -0.098 0.000 1.083 359 L CA 2.207 57.005 54.840 -0.070 0.000 0.752 359 L CB -0.770 41.266 42.059 -0.039 0.000 0.899 359 L HN 0.499 nan 8.230 nan 0.000 0.433 360 K N -0.885 119.432 120.400 -0.139 0.000 2.057 360 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 360 K C 2.110 178.602 176.600 -0.180 0.000 1.050 360 K CA 1.245 57.442 56.287 -0.149 0.000 0.935 360 K CB -0.044 32.358 32.500 -0.163 0.000 0.715 360 K HN 0.205 nan 8.250 nan 0.000 0.439 361 M N 0.379 119.819 119.600 -0.268 0.000 2.149 361 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 361 M C 2.386 178.617 176.300 -0.115 0.000 1.064 361 M CA 1.616 56.795 55.300 -0.202 0.000 1.102 361 M CB -0.205 32.267 32.600 -0.212 0.000 1.369 361 M HN 0.332 nan 8.290 nan 0.000 0.408 362 M N 0.252 119.790 119.600 -0.104 0.000 2.081 362 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 362 M C 2.186 178.446 176.300 -0.066 0.000 1.075 362 M CA 1.795 57.050 55.300 -0.075 0.000 1.133 362 M CB -0.135 32.422 32.600 -0.072 0.000 1.330 362 M HN 0.040 nan 8.290 nan 0.000 0.414 363 R N 0.273 120.733 120.500 -0.067 0.000 2.091 363 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 363 R C 2.027 178.300 176.300 -0.045 0.000 1.136 363 R CA 2.133 58.201 56.100 -0.053 0.000 0.959 363 R CB -0.517 29.754 30.300 -0.049 0.000 0.856 363 R HN 0.585 nan 8.270 nan 0.000 0.437 364 E N 0.379 120.549 120.200 -0.050 0.000 2.153 364 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 364 E C 0.248 176.828 176.600 -0.034 0.000 0.988 364 E CA 0.896 57.272 56.400 -0.039 0.000 0.811 364 E CB 0.194 29.870 29.700 -0.041 0.000 0.746 364 E HN 0.411 nan 8.360 nan 0.000 0.466 365 Q N -0.494 119.282 119.800 -0.039 0.000 3.122 365 Q HA 0.152 4.492 4.340 -0.000 0.000 0.282 365 Q C -2.283 173.696 176.000 -0.035 0.000 0.947 365 Q CA -1.408 54.375 55.803 -0.033 0.000 0.812 365 Q CB 1.530 30.250 28.738 -0.031 0.000 1.333 365 Q HN 0.016 nan 8.270 nan 0.000 0.430 366 P HA -0.200 nan 4.420 nan 0.000 0.217 366 P C 0.667 177.948 177.300 -0.031 0.000 1.148 366 P CA 1.279 64.358 63.100 -0.035 0.000 0.828 366 P CB 0.398 32.078 31.700 -0.033 0.000 0.783 367 E N -0.910 119.275 120.200 -0.026 0.000 2.479 367 E HA 0.034 4.383 4.350 -0.000 0.000 0.193 367 E C 0.567 177.154 176.600 -0.021 0.000 1.049 367 E CA 0.064 56.451 56.400 -0.022 0.000 0.870 367 E CB -0.220 29.469 29.700 -0.018 0.000 0.944 367 E HN 0.329 nan 8.360 nan 0.000 0.492 368 K N 2.129 122.515 120.400 -0.024 0.000 2.312 368 K HA 0.047 4.367 4.320 -0.000 0.000 0.287 368 K C -0.075 176.512 176.600 -0.022 0.000 1.062 368 K CA -0.138 56.135 56.287 -0.022 0.000 0.934 368 K CB 0.616 33.100 32.500 -0.025 0.000 1.027 368 K HN -0.130 nan 8.250 nan 0.000 0.478 369 E N 4.532 124.722 120.200 -0.017 0.000 2.290 369 E HA -0.008 4.342 4.350 -0.000 0.000 0.277 369 E C -1.219 175.372 176.600 -0.014 0.000 1.035 369 E CA -0.149 56.242 56.400 -0.014 0.000 0.873 369 E CB 0.611 30.305 29.700 -0.010 0.000 1.029 369 E HN 0.636 nan 8.360 nan 0.000 0.419 370 Q N 3.918 123.710 119.800 -0.013 0.000 2.403 370 Q HA 0.309 4.648 4.340 -0.000 0.000 0.267 370 Q C -1.641 174.359 176.000 -0.000 0.000 0.991 370 Q CA -0.807 54.988 55.803 -0.013 0.000 0.906 370 Q CB 0.942 29.667 28.738 -0.023 0.000 1.422 370 Q HN 0.543 nan 8.270 nan 0.000 0.400 371 L N 4.330 125.557 121.223 0.007 0.000 2.277 371 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 371 L C -1.402 175.483 176.870 0.026 0.000 1.028 371 L CA -0.700 54.164 54.840 0.040 0.000 0.835 371 L CB 0.683 42.768 42.059 0.043 0.000 1.215 371 L HN 0.663 nan 8.230 nan 0.000 0.425 372 L N 5.061 126.313 121.223 0.048 0.000 2.330 372 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 372 L C -0.703 176.216 176.870 0.080 0.000 1.013 372 L CA -0.963 53.895 54.840 0.030 0.000 0.816 372 L CB 2.246 44.312 42.059 0.011 0.000 1.287 372 L HN 0.217 nan 8.230 nan 0.000 0.435 373 V N 2.657 122.596 119.914 0.042 0.000 2.525 373 V HA 0.390 4.509 4.120 -0.000 0.000 0.299 373 V C -0.298 175.833 176.094 0.061 0.000 1.034 373 V CA -0.590 61.754 62.300 0.073 0.000 0.863 373 V CB 2.362 34.203 31.823 0.029 0.000 0.999 373 V HN 0.420 nan 8.190 nan 0.000 0.423 374 V N 4.350 124.310 119.914 0.075 0.000 2.435 374 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 374 V C 0.350 176.482 176.094 0.064 0.000 1.030 374 V CA -0.613 61.726 62.300 0.066 0.000 0.881 374 V CB 1.765 33.621 31.823 0.056 0.000 0.983 374 V HN 0.919 nan 8.190 nan 0.000 0.445 375 N N 3.877 122.609 118.700 0.053 0.000 2.402 375 N HA 0.191 4.930 4.740 -0.000 0.000 0.252 375 N C -0.585 174.937 175.510 0.019 0.000 1.118 375 N CA -0.720 52.350 53.050 0.033 0.000 0.945 375 N CB 0.627 39.113 38.487 -0.002 0.000 1.147 375 N HN 0.503 nan 8.380 nan 0.000 0.495 376 L N 4.931 126.173 121.223 0.032 0.000 2.395 376 L HA 0.094 4.433 4.340 -0.000 0.000 0.268 376 L C 1.570 178.461 176.870 0.035 0.000 1.223 376 L CA 0.200 55.059 54.840 0.032 0.000 1.093 376 L CB -0.061 42.016 42.059 0.030 0.000 1.349 376 L HN 0.577 nan 8.230 nan 0.000 0.427 377 S N 1.203 116.913 115.700 0.017 0.000 2.420 377 S HA 0.075 4.544 4.470 -0.000 0.000 0.237 377 S C 0.927 175.612 174.600 0.142 0.000 1.023 377 S CA 0.584 58.807 58.200 0.038 0.000 0.991 377 S CB -0.401 62.755 63.200 -0.073 0.000 0.792 377 S HN 0.699 nan 8.310 nan 0.000 0.488 378 G N 0.574 109.433 108.800 0.099 0.000 2.608 378 G HA2 0.561 4.520 3.960 -0.000 0.000 0.291 378 G HA3 0.561 4.520 3.960 -0.000 0.000 0.291 378 G C -1.390 173.545 174.900 0.059 0.000 1.425 378 G CA -1.311 43.842 45.100 0.088 0.000 0.787 378 G HN 0.482 nan 8.290 nan 0.000 0.484 379 R N -1.026 119.500 120.500 0.043 0.000 2.500 379 R HA 0.638 4.978 4.340 -0.000 0.000 0.275 379 R C 0.732 177.066 176.300 0.057 0.000 1.051 379 R CA -0.104 56.013 56.100 0.028 0.000 1.088 379 R CB 1.427 31.732 30.300 0.008 0.000 1.063 379 R HN 0.668 nan 8.270 nan 0.000 0.511 380 G N 0.381 109.221 108.800 0.067 0.000 3.434 380 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.258 380 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.258 380 G C 0.260 175.243 174.900 0.138 0.000 1.128 380 G CA -0.319 44.886 45.100 0.175 0.000 0.792 380 G HN 0.701 nan 8.290 nan 0.000 0.539 381 D N 1.852 122.280 120.400 0.047 0.000 2.182 381 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 381 D C 2.425 178.704 176.300 -0.036 0.000 0.986 381 D CA 1.091 55.088 54.000 -0.005 0.000 0.847 381 D CB 0.163 40.952 40.800 -0.018 0.000 0.942 381 D HN 0.620 nan 8.370 nan 0.000 0.467 382 K N 0.426 120.833 120.400 0.012 0.000 2.288 382 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 382 K C 0.860 177.467 176.600 0.011 0.000 1.048 382 K CA 1.005 57.303 56.287 0.019 0.000 0.956 382 K CB 0.180 32.707 32.500 0.045 0.000 0.746 382 K HN -0.070 nan 8.250 nan 0.000 0.461 383 D N 0.970 121.384 120.400 0.022 0.000 2.339 383 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 383 D C 1.659 177.898 176.300 -0.100 0.000 1.050 383 D CA 0.045 54.031 54.000 -0.024 0.000 0.856 383 D CB 0.248 41.031 40.800 -0.029 0.000 0.922 383 D HN 0.128 nan 8.370 nan 0.000 0.518 384 I N 0.729 121.216 120.570 -0.138 0.000 2.118 384 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 384 I C 2.052 178.051 176.117 -0.196 0.000 1.070 384 I CA 1.308 62.478 61.300 -0.215 0.000 1.327 384 I CB -1.019 36.710 38.000 -0.451 0.000 1.034 384 I HN -0.036 nan 8.210 nan 0.000 0.405 385 F N 1.075 121.042 119.950 0.029 0.000 2.186 385 F HA -0.118 4.408 4.527 -0.000 0.000 0.299 385 F C 2.743 178.569 175.800 0.042 0.000 1.090 385 F CA 1.211 59.219 58.000 0.013 0.000 1.307 385 F CB -1.827 37.155 39.000 -0.030 0.000 1.019 385 F HN 0.015 nan 8.300 nan 0.000 0.489 386 T N 0.026 114.671 114.554 0.152 0.000 2.684 386 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 386 T C 2.226 176.930 174.700 0.006 0.000 1.036 386 T CA 1.687 63.827 62.100 0.066 0.000 1.148 386 T CB -0.613 68.256 68.868 0.002 0.000 0.863 386 T HN 0.058 nan 8.240 nan 0.000 0.436 387 V N 1.178 121.029 119.914 -0.105 0.000 2.759 387 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 387 V C 2.238 178.322 176.094 -0.016 0.000 1.080 387 V CA 1.337 63.533 62.300 -0.173 0.000 1.101 387 V CB -0.744 30.811 31.823 -0.448 0.000 0.698 387 V HN 0.606 nan 8.190 nan 0.000 0.477 388 H N 1.076 120.140 119.070 -0.011 0.000 2.268 388 H HA -0.124 4.432 4.556 -0.000 0.000 0.304 388 H C 2.039 177.393 175.328 0.044 0.000 1.064 388 H CA 1.988 58.062 56.048 0.044 0.000 1.316 388 H CB -0.124 29.708 29.762 0.117 0.000 1.386 388 H HN 0.366 nan 8.280 nan 0.000 0.496 389 D N 0.776 121.359 120.400 0.304 0.000 2.158 389 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 389 D C 2.502 178.843 176.300 0.068 0.000 0.995 389 D CA 1.014 55.132 54.000 0.196 0.000 0.846 389 D CB -0.222 40.675 40.800 0.161 0.000 0.941 389 D HN 0.466 nan 8.370 nan 0.000 0.456 390 I N 0.510 121.105 120.570 0.042 0.000 2.163 390 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 390 I C 2.391 178.500 176.117 -0.013 0.000 1.081 390 I CA 0.746 62.055 61.300 0.015 0.000 1.353 390 I CB -0.185 37.818 38.000 0.006 0.000 1.054 390 I HN -0.051 nan 8.210 nan 0.000 0.407 391 L N 0.603 121.799 121.223 -0.044 0.000 2.275 391 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 391 L C 2.520 179.338 176.870 -0.087 0.000 1.119 391 L CA 1.042 55.843 54.840 -0.064 0.000 0.790 391 L CB -0.477 41.533 42.059 -0.081 0.000 0.919 391 L HN 0.276 nan 8.230 nan 0.000 0.443 392 K N 0.737 121.073 120.400 -0.107 0.000 2.098 392 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 392 K C 1.223 177.806 176.600 -0.028 0.000 1.051 392 K CA 0.630 56.861 56.287 -0.094 0.000 0.957 392 K CB 0.179 32.621 32.500 -0.096 0.000 0.738 392 K HN 0.191 nan 8.250 nan 0.000 0.447 393 A N 0.000 122.816 122.820 -0.007 0.000 2.254 393 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 393 A CA 0.000 52.040 52.037 0.004 0.000 0.836 393 A CB 0.000 19.010 19.000 0.016 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486