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 2clk_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 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 0.000 174.684 174.700 -0.026 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 3 T N -0.004 114.534 114.554 -0.027 0.000 2.883 3 T HA 0.706 5.056 4.350 -0.000 0.000 0.296 3 T C 1.010 175.708 174.700 -0.003 0.000 1.117 3 T CA -1.021 61.078 62.100 -0.001 0.000 1.006 3 T CB 1.147 70.021 68.868 0.010 0.000 1.191 3 T HN 0.355 nan 8.240 nan 0.000 0.508 4 L N -0.284 120.955 121.223 0.026 0.000 2.179 4 L HA 0.326 4.666 4.340 -0.000 0.000 0.208 4 L C 0.411 177.290 176.870 0.014 0.000 1.096 4 L CA 0.724 55.574 54.840 0.016 0.000 0.779 4 L CB -0.260 41.814 42.059 0.024 0.000 0.922 4 L HN 0.410 nan 8.230 nan 0.000 0.443 5 L N -0.794 120.456 121.223 0.044 0.000 2.341 5 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 5 L C -0.231 176.532 176.870 -0.178 0.000 1.009 5 L CA -0.905 53.937 54.840 0.003 0.000 0.819 5 L CB 1.453 43.601 42.059 0.148 0.000 1.323 5 L HN -0.079 nan 8.230 nan 0.000 0.425 6 N N 2.091 120.653 118.700 -0.231 0.000 2.452 6 N HA 0.114 4.853 4.740 -0.000 0.000 0.266 6 N C -1.994 173.131 175.510 -0.643 0.000 1.209 6 N CA -1.338 51.509 53.050 -0.338 0.000 0.929 6 N CB 1.273 39.590 38.487 -0.284 0.000 1.063 6 N HN 0.276 nan 8.380 nan 0.000 0.472 7 P HA 0.073 nan 4.420 nan 0.000 0.241 7 P C -0.778 176.108 177.300 -0.691 0.000 1.191 7 P CA 0.773 63.298 63.100 -0.959 0.000 0.771 7 P CB 0.055 31.347 31.700 -0.679 0.000 0.929 8 Y N -1.112 118.907 120.300 -0.468 0.000 2.446 8 Y HA 0.484 5.033 4.550 -0.000 0.000 0.338 8 Y C 0.072 175.579 175.900 -0.655 0.000 1.055 8 Y CA -0.919 56.975 58.100 -0.343 0.000 1.101 8 Y CB 1.141 39.479 38.460 -0.204 0.000 1.221 8 Y HN -0.292 nan 8.280 nan 0.000 0.460 9 F N 2.089 122.051 119.950 0.019 0.000 2.359 9 F HA 0.511 5.038 4.527 -0.000 0.000 0.370 9 F C 0.894 176.544 175.800 -0.250 0.000 1.077 9 F CA -0.401 57.417 58.000 -0.303 0.000 1.136 9 F CB 0.689 39.636 39.000 -0.087 0.000 1.387 9 F HN 0.789 nan 8.300 nan 0.000 0.468 10 G N 2.803 111.411 108.800 -0.320 0.000 2.583 10 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.292 10 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.292 10 G C 1.204 176.115 174.900 0.018 0.000 1.203 10 G CA 0.561 45.679 45.100 0.031 0.000 0.987 10 G HN 0.701 nan 8.290 nan 0.000 0.554 11 E N 0.207 120.314 120.200 -0.155 0.000 2.481 11 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 11 E C 0.207 176.736 176.600 -0.118 0.000 1.047 11 E CA 0.242 56.453 56.400 -0.316 0.000 0.867 11 E CB -0.005 29.385 29.700 -0.518 0.000 0.858 11 E HN 0.350 nan 8.360 nan 0.000 0.513 12 F N 0.677 120.865 119.950 0.397 0.000 2.422 12 F HA 0.597 5.124 4.527 -0.000 0.000 0.333 12 F C 1.205 177.213 175.800 0.348 0.000 1.095 12 F CA 0.357 58.577 58.000 0.366 0.000 1.038 12 F CB 1.968 41.148 39.000 0.299 0.000 1.156 12 F HN 0.130 nan 8.300 nan 0.000 0.483 13 G N 0.628 109.650 108.800 0.370 0.000 2.348 13 G HA2 0.454 4.414 3.960 -0.000 0.000 0.199 13 G HA3 0.454 4.414 3.960 -0.000 0.000 0.199 13 G C -0.110 174.638 174.900 -0.252 0.000 1.235 13 G CA 0.004 45.141 45.100 0.062 0.000 1.264 13 G HN 1.839 nan 8.290 nan 0.000 0.543 14 G N -1.219 107.067 108.800 -0.856 0.000 2.660 14 G HA2 0.341 4.301 3.960 -0.000 0.000 0.247 14 G HA3 0.341 4.301 3.960 -0.000 0.000 0.247 14 G C -0.131 174.605 174.900 -0.273 0.000 1.328 14 G CA 0.439 45.070 45.100 -0.782 0.000 0.884 14 G HN 1.589 nan 8.290 nan 0.000 0.531 15 M N 0.283 119.676 119.600 -0.345 0.000 2.720 15 M HA 0.311 4.791 4.480 -0.000 0.000 0.250 15 M C -1.097 175.062 176.300 -0.235 0.000 1.280 15 M CA -0.076 55.115 55.300 -0.181 0.000 0.579 15 M CB 1.225 33.746 32.600 -0.131 0.000 1.469 15 M HN 0.420 nan 8.290 nan 0.000 0.416 16 Y N 1.513 121.809 120.300 -0.007 0.000 2.767 16 Y HA 0.375 4.925 4.550 -0.000 0.000 0.354 16 Y C 0.436 176.336 175.900 -0.000 0.000 1.292 16 Y CA -0.743 57.365 58.100 0.013 0.000 1.749 16 Y CB -0.064 38.419 38.460 0.039 0.000 1.841 16 Y HN 0.294 nan 8.280 nan 0.000 0.454 17 V N -1.381 118.570 119.914 0.061 0.000 3.019 17 V HA 0.747 4.866 4.120 -0.000 0.000 0.317 17 V C -2.506 173.598 176.094 0.017 0.000 1.094 17 V CA -3.314 59.010 62.300 0.040 0.000 1.000 17 V CB 1.468 33.299 31.823 0.014 0.000 1.060 17 V HN 0.116 nan 8.190 nan 0.000 0.443 18 P HA 0.160 nan 4.420 nan 0.000 0.267 18 P C 0.437 177.708 177.300 -0.049 0.000 1.200 18 P CA 0.067 63.164 63.100 -0.005 0.000 0.772 18 P CB 0.531 32.229 31.700 -0.003 0.000 0.855 19 Q N 2.395 122.166 119.800 -0.048 0.000 2.152 19 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 19 Q C 1.652 177.577 176.000 -0.125 0.000 0.985 19 Q CA 1.576 57.334 55.803 -0.075 0.000 0.863 19 Q CB -0.873 27.834 28.738 -0.052 0.000 0.904 19 Q HN 0.572 nan 8.270 nan 0.000 0.422 20 I N -0.652 119.845 120.570 -0.121 0.000 2.423 20 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 20 I C 1.226 177.107 176.117 -0.393 0.000 1.151 20 I CA 1.017 62.204 61.300 -0.188 0.000 1.421 20 I CB 0.128 38.071 38.000 -0.096 0.000 1.079 20 I HN 0.283 nan 8.210 nan 0.000 0.431 21 L N -0.145 120.874 121.223 -0.340 0.000 2.558 21 L HA -0.026 4.314 4.340 -0.000 0.000 0.225 21 L C 2.215 178.851 176.870 -0.391 0.000 1.128 21 L CA -0.174 54.378 54.840 -0.479 0.000 0.868 21 L CB -0.126 41.754 42.059 -0.298 0.000 1.006 21 L HN 0.253 nan 8.230 nan 0.000 0.454 22 M N -0.012 119.426 119.600 -0.269 0.000 2.117 22 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 22 M C -0.218 175.958 176.300 -0.207 0.000 1.065 22 M CA 1.836 57.021 55.300 -0.191 0.000 1.114 22 M CB -1.951 30.569 32.600 -0.133 0.000 1.361 22 M HN 0.027 nan 8.290 nan 0.000 0.408 23 P HA -0.085 nan 4.420 nan 0.000 0.216 23 P C 1.320 178.493 177.300 -0.211 0.000 1.150 23 P CA 1.901 64.874 63.100 -0.210 0.000 0.837 23 P CB -0.182 31.385 31.700 -0.222 0.000 0.786 24 A N -0.569 122.031 122.820 -0.367 0.000 1.902 24 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 24 A C 2.187 179.723 177.584 -0.079 0.000 1.181 24 A CA 1.472 53.336 52.037 -0.289 0.000 0.623 24 A CB -1.637 16.906 19.000 -0.762 0.000 0.818 24 A HN 0.115 nan 8.150 nan 0.000 0.443 25 L N -0.734 120.428 121.223 -0.102 0.000 2.093 25 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 25 L C 2.308 179.145 176.870 -0.054 0.000 1.085 25 L CA 1.690 56.522 54.840 -0.014 0.000 0.755 25 L CB -0.741 41.313 42.059 -0.008 0.000 0.904 25 L HN 0.494 nan 8.230 nan 0.000 0.435 26 N N -0.575 118.088 118.700 -0.060 0.000 2.142 26 N HA -0.238 4.501 4.740 -0.000 0.000 0.186 26 N C 1.902 177.393 175.510 -0.033 0.000 1.023 26 N CA 0.804 53.828 53.050 -0.044 0.000 0.852 26 N CB -0.055 38.404 38.487 -0.046 0.000 0.998 26 N HN 0.357 nan 8.380 nan 0.000 0.424 27 Q N 0.894 120.679 119.800 -0.024 0.000 2.061 27 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 27 Q C 2.145 178.149 176.000 0.007 0.000 0.984 27 Q CA 1.244 57.048 55.803 0.002 0.000 0.846 27 Q CB -0.082 28.672 28.738 0.027 0.000 0.902 27 Q HN 0.312 nan 8.270 nan 0.000 0.421 28 L N 1.228 122.460 121.223 0.015 0.000 2.046 28 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 28 L C 2.252 179.080 176.870 -0.070 0.000 1.077 28 L CA 2.189 57.018 54.840 -0.018 0.000 0.747 28 L CB -0.621 41.421 42.059 -0.029 0.000 0.896 28 L HN 0.335 nan 8.230 nan 0.000 0.432 29 E N -0.592 119.545 120.200 -0.105 0.000 2.077 29 E HA -0.315 4.035 4.350 -0.000 0.000 0.193 29 E C 2.093 178.699 176.600 0.010 0.000 0.989 29 E CA 1.532 57.882 56.400 -0.084 0.000 0.800 29 E CB -0.078 29.567 29.700 -0.092 0.000 0.746 29 E HN 0.703 nan 8.360 nan 0.000 0.452 30 E N -0.218 119.974 120.200 -0.013 0.000 2.106 30 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 30 E C 1.877 178.453 176.600 -0.041 0.000 0.984 30 E CA 1.003 57.391 56.400 -0.021 0.000 0.806 30 E CB -0.119 29.568 29.700 -0.022 0.000 0.750 30 E HN 0.329 nan 8.360 nan 0.000 0.458 31 A N 0.433 123.235 122.820 -0.031 0.000 1.933 31 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 31 A C 2.000 179.519 177.584 -0.108 0.000 1.175 31 A CA 1.291 53.292 52.037 -0.060 0.000 0.628 31 A CB -0.832 18.147 19.000 -0.035 0.000 0.814 31 A HN 0.515 nan 8.150 nan 0.000 0.444 32 F N 0.754 120.579 119.950 -0.208 0.000 2.102 32 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 32 F C 2.217 177.884 175.800 -0.222 0.000 1.105 32 F CA 1.852 59.702 58.000 -0.250 0.000 1.239 32 F CB -0.513 38.319 39.000 -0.280 0.000 0.991 32 F HN 0.015 nan 8.300 nan 0.000 0.474 33 V N -0.536 119.186 119.914 -0.319 0.000 2.332 33 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 33 V C 2.702 178.595 176.094 -0.335 0.000 1.055 33 V CA 2.083 64.169 62.300 -0.356 0.000 1.038 33 V CB -1.056 30.689 31.823 -0.130 0.000 0.651 33 V HN 0.526 nan 8.190 nan 0.000 0.450 34 S N -0.362 115.185 115.700 -0.256 0.000 2.355 34 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 34 S C 2.174 176.597 174.600 -0.295 0.000 1.031 34 S CA 1.478 59.549 58.200 -0.214 0.000 0.993 34 S CB -0.333 62.779 63.200 -0.147 0.000 0.859 34 S HN 0.608 nan 8.310 nan 0.000 0.453 35 A N 1.265 123.810 122.820 -0.458 0.000 1.940 35 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 35 A C 2.160 179.421 177.584 -0.537 0.000 1.176 35 A CA 1.552 53.143 52.037 -0.742 0.000 0.631 35 A CB -0.690 17.410 19.000 -1.498 0.000 0.814 35 A HN 0.583 nan 8.150 nan 0.000 0.446 36 Q N -0.264 119.217 119.800 -0.532 0.000 2.291 36 Q HA -0.070 4.270 4.340 -0.000 0.000 0.205 36 Q C 1.146 177.040 176.000 -0.175 0.000 0.970 36 Q CA 1.251 56.844 55.803 -0.350 0.000 0.876 36 Q CB -0.151 28.254 28.738 -0.556 0.000 0.935 36 Q HN 0.733 nan 8.270 nan 0.000 0.455 37 K N 0.537 120.833 120.400 -0.173 0.000 2.372 37 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 37 K C -0.076 176.497 176.600 -0.045 0.000 1.022 37 K CA -0.114 56.120 56.287 -0.089 0.000 1.125 37 K CB 0.559 33.006 32.500 -0.088 0.000 0.855 37 K HN -0.056 nan 8.250 nan 0.000 0.524 38 D N 1.797 122.176 120.400 -0.035 0.000 2.359 38 D HA 0.079 4.718 4.640 -0.000 0.000 0.230 38 D C -1.550 174.804 176.300 0.091 0.000 1.118 38 D CA -2.552 51.463 54.000 0.025 0.000 0.844 38 D CB 1.523 42.336 40.800 0.022 0.000 1.059 38 D HN -0.106 nan 8.370 nan 0.000 0.493 39 P HA -0.144 nan 4.420 nan 0.000 0.218 39 P C 0.744 178.095 177.300 0.085 0.000 1.149 39 P CA 1.018 64.159 63.100 0.070 0.000 0.817 39 P CB 0.606 32.329 31.700 0.040 0.000 0.785 40 E N -1.051 119.201 120.200 0.086 0.000 2.072 40 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 40 E C 1.967 178.627 176.600 0.101 0.000 0.982 40 E CA 0.650 57.093 56.400 0.073 0.000 0.803 40 E CB -0.575 29.159 29.700 0.056 0.000 0.755 40 E HN 0.191 nan 8.360 nan 0.000 0.453 41 F N 2.208 122.163 119.950 0.009 0.000 2.102 41 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 41 F C 2.348 178.184 175.800 0.059 0.000 1.105 41 F CA 1.364 59.372 58.000 0.013 0.000 1.239 41 F CB 0.099 39.097 39.000 -0.003 0.000 0.991 41 F HN -0.108 nan 8.300 nan 0.000 0.474 42 Q N 0.514 120.517 119.800 0.338 0.000 2.084 42 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 42 Q C 2.508 178.577 176.000 0.115 0.000 0.978 42 Q CA 1.532 57.498 55.803 0.271 0.000 0.844 42 Q CB -1.183 27.683 28.738 0.212 0.000 0.898 42 Q HN 0.544 nan 8.270 nan 0.000 0.426 43 A N 0.809 123.667 122.820 0.063 0.000 1.930 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 43 A C 2.109 179.679 177.584 -0.023 0.000 1.175 43 A CA 1.685 53.729 52.037 0.013 0.000 0.627 43 A CB -0.548 18.458 19.000 0.010 0.000 0.815 43 A HN 0.428 nan 8.150 nan 0.000 0.443 44 Q N -1.836 117.929 119.800 -0.058 0.000 2.079 44 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 44 Q C 1.876 177.826 176.000 -0.083 0.000 0.974 44 Q CA 1.664 57.402 55.803 -0.108 0.000 0.840 44 Q CB -0.268 28.356 28.738 -0.190 0.000 0.898 44 Q HN 0.589 nan 8.270 nan 0.000 0.430 45 F N 0.792 120.540 119.950 -0.337 0.000 2.102 45 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 45 F C 2.052 177.756 175.800 -0.159 0.000 1.105 45 F CA 1.315 59.125 58.000 -0.316 0.000 1.239 45 F CB -1.013 37.776 39.000 -0.352 0.000 0.991 45 F HN 0.159 nan 8.300 nan 0.000 0.474 46 A N -0.160 122.586 122.820 -0.123 0.000 1.902 46 A HA -0.260 4.059 4.320 -0.000 0.000 0.217 46 A C 1.980 179.494 177.584 -0.117 0.000 1.181 46 A CA 2.011 53.934 52.037 -0.189 0.000 0.623 46 A CB -1.298 17.639 19.000 -0.104 0.000 0.818 46 A HN 0.475 nan 8.150 nan 0.000 0.443 47 D N -0.240 120.120 120.400 -0.066 0.000 2.123 47 D HA -0.138 4.501 4.640 -0.000 0.000 0.196 47 D C 1.808 178.091 176.300 -0.028 0.000 0.992 47 D CA 1.398 55.371 54.000 -0.044 0.000 0.833 47 D CB -0.193 40.584 40.800 -0.039 0.000 0.954 47 D HN 0.439 nan 8.370 nan 0.000 0.455 48 L N -0.192 121.017 121.223 -0.022 0.000 2.056 48 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 48 L C 2.595 179.501 176.870 0.059 0.000 1.078 48 L CA 0.539 55.394 54.840 0.026 0.000 0.749 48 L CB -0.426 41.643 42.059 0.016 0.000 0.901 48 L HN 0.187 nan 8.230 nan 0.000 0.433 49 L N -0.100 121.095 121.223 -0.047 0.000 2.042 49 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 49 L C 2.739 179.583 176.870 -0.042 0.000 1.076 49 L CA 1.476 56.267 54.840 -0.081 0.000 0.749 49 L CB -0.466 41.425 42.059 -0.280 0.000 0.893 49 L HN 0.273 nan 8.230 nan 0.000 0.432 50 K N -0.071 120.299 120.400 -0.051 0.000 2.005 50 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 50 K C 1.688 178.278 176.600 -0.017 0.000 1.044 50 K CA 1.252 57.517 56.287 -0.037 0.000 0.942 50 K CB 0.120 32.595 32.500 -0.041 0.000 0.727 50 K HN 0.266 nan 8.250 nan 0.000 0.439 51 N N -0.660 118.042 118.700 0.003 0.000 2.373 51 N HA -0.068 4.671 4.740 -0.000 0.000 0.181 51 N C 1.067 176.600 175.510 0.038 0.000 1.082 51 N CA 0.544 53.599 53.050 0.009 0.000 0.885 51 N CB 0.340 38.833 38.487 0.009 0.000 0.977 51 N HN 0.280 nan 8.380 nan 0.000 0.462 52 Y N 0.639 120.888 120.300 -0.085 0.000 2.506 52 Y HA 0.392 4.942 4.550 -0.000 0.000 0.287 52 Y C 2.073 177.886 175.900 -0.144 0.000 1.147 52 Y CA 0.599 58.622 58.100 -0.128 0.000 1.241 52 Y CB -0.110 38.288 38.460 -0.104 0.000 1.279 52 Y HN -0.054 nan 8.280 nan 0.000 0.527 53 A N -0.381 122.425 122.820 -0.024 0.000 2.081 53 A HA 0.374 4.694 4.320 -0.000 0.000 0.214 53 A C 1.691 179.251 177.584 -0.040 0.000 1.158 53 A CA 0.921 52.932 52.037 -0.044 0.000 0.724 53 A CB -0.977 18.085 19.000 0.103 0.000 0.826 53 A HN 1.009 nan 8.150 nan 0.000 0.463 54 G N -0.600 108.172 108.800 -0.046 0.000 2.140 54 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.211 54 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.211 54 G C 0.087 174.977 174.900 -0.015 0.000 1.013 54 G CA -0.011 45.068 45.100 -0.034 0.000 0.705 54 G HN 0.552 nan 8.290 nan 0.000 0.508 55 R N 0.692 121.180 120.500 -0.019 0.000 2.490 55 R HA 0.440 4.780 4.340 -0.000 0.000 0.278 55 R C -2.092 174.193 176.300 -0.025 0.000 1.069 55 R CA -1.263 54.824 56.100 -0.022 0.000 1.080 55 R CB 0.841 31.115 30.300 -0.042 0.000 1.030 55 R HN 0.210 nan 8.270 nan 0.000 0.491 56 P HA 0.050 nan 4.420 nan 0.000 0.277 56 P C -0.462 176.840 177.300 0.004 0.000 1.240 56 P CA -0.364 62.731 63.100 -0.008 0.000 0.798 56 P CB 0.846 32.542 31.700 -0.006 0.000 0.979 57 T N -1.491 113.073 114.554 0.016 0.000 2.913 57 T HA 0.587 4.936 4.350 -0.000 0.000 0.287 57 T C 0.513 175.232 174.700 0.032 0.000 1.008 57 T CA -0.766 61.350 62.100 0.026 0.000 1.067 57 T CB 0.583 69.473 68.868 0.038 0.000 0.996 57 T HN 0.528 nan 8.240 nan 0.000 0.513 58 A N 1.693 124.534 122.820 0.035 0.000 2.448 58 A HA 0.518 4.837 4.320 -0.000 0.000 0.239 58 A C -0.127 177.495 177.584 0.064 0.000 1.080 58 A CA -0.587 51.477 52.037 0.045 0.000 0.779 58 A CB -0.198 18.827 19.000 0.043 0.000 1.026 58 A HN 0.939 nan 8.150 nan 0.000 0.499 59 L N 1.272 122.545 121.223 0.083 0.000 2.342 59 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 59 L C -0.277 176.722 176.870 0.215 0.000 0.997 59 L CA 0.309 55.229 54.840 0.134 0.000 0.838 59 L CB 1.714 43.819 42.059 0.076 0.000 1.224 59 L HN 0.625 nan 8.230 nan 0.000 0.416 60 T N 4.430 119.101 114.554 0.194 0.000 2.771 60 T HA 0.320 4.669 4.350 -0.000 0.000 0.281 60 T C -0.331 174.391 174.700 0.037 0.000 0.982 60 T CA -0.474 61.697 62.100 0.118 0.000 0.978 60 T CB 1.060 69.959 68.868 0.050 0.000 0.930 60 T HN 0.474 nan 8.240 nan 0.000 0.447 61 K N 1.716 122.037 120.400 -0.130 0.000 2.249 61 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 61 K C -0.718 175.716 176.600 -0.275 0.000 1.033 61 K CA -0.550 55.406 56.287 -0.552 0.000 0.946 61 K CB 0.411 32.546 32.500 -0.607 0.000 1.005 61 K HN 0.598 nan 8.250 nan 0.000 0.469 62 C N 5.374 124.516 119.300 -0.264 0.000 2.627 62 C HA 0.191 4.651 4.460 -0.000 0.000 0.369 62 C C 1.109 176.016 174.990 -0.139 0.000 1.246 62 C CA -0.664 58.266 59.018 -0.148 0.000 1.663 62 C CB -0.887 26.789 27.740 -0.108 0.000 1.778 62 C HN 0.928 nan 8.230 nan 0.000 0.516 63 Q N 0.579 120.300 119.800 -0.131 0.000 2.167 63 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 63 Q C 1.572 177.527 176.000 -0.075 0.000 0.970 63 Q CA 1.173 56.915 55.803 -0.102 0.000 0.855 63 Q CB 0.017 28.703 28.738 -0.085 0.000 0.911 63 Q HN 0.627 nan 8.270 nan 0.000 0.438 64 N N 1.245 119.912 118.700 -0.054 0.000 2.166 64 N HA -0.083 4.656 4.740 -0.000 0.000 0.186 64 N C 1.758 177.205 175.510 -0.105 0.000 1.019 64 N CA 1.015 54.044 53.050 -0.035 0.000 0.856 64 N CB -0.125 38.385 38.487 0.038 0.000 0.993 64 N HN 0.296 nan 8.380 nan 0.000 0.426 65 I N 0.756 121.256 120.570 -0.116 0.000 2.286 65 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 65 I C 1.704 177.727 176.117 -0.157 0.000 1.115 65 I CA 1.380 62.575 61.300 -0.175 0.000 1.392 65 I CB -0.386 37.546 38.000 -0.113 0.000 1.065 65 I HN 0.260 nan 8.210 nan 0.000 0.418 66 T N -1.598 112.886 114.554 -0.117 0.000 3.086 66 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 66 T C 0.856 175.506 174.700 -0.083 0.000 1.074 66 T CA -0.096 61.946 62.100 -0.096 0.000 0.988 66 T CB -0.172 68.644 68.868 -0.087 0.000 0.988 66 T HN 0.188 nan 8.240 nan 0.000 0.530 67 A N 0.834 123.603 122.820 -0.085 0.000 2.584 67 A HA 0.472 4.792 4.320 -0.000 0.000 0.239 67 A C 1.757 179.306 177.584 -0.058 0.000 1.043 67 A CA 0.478 52.477 52.037 -0.064 0.000 0.756 67 A CB -1.132 17.833 19.000 -0.057 0.000 0.963 67 A HN 1.550 nan 8.150 nan 0.000 0.511 68 G N 1.272 110.045 108.800 -0.044 0.000 2.176 68 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.253 68 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.253 68 G C 0.567 175.444 174.900 -0.038 0.000 0.979 68 G CA 1.167 46.245 45.100 -0.037 0.000 0.641 68 G HN 2.400 nan 8.290 nan 0.000 0.530 69 T N -3.367 111.161 114.554 -0.042 0.000 2.910 69 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 69 T C 0.691 175.370 174.700 -0.035 0.000 1.050 69 T CA -0.513 61.563 62.100 -0.040 0.000 1.011 69 T CB 1.706 70.546 68.868 -0.048 0.000 1.195 69 T HN 0.111 nan 8.240 nan 0.000 0.540 70 R N 0.036 120.517 120.500 -0.031 0.000 2.466 70 R HA 0.232 4.571 4.340 -0.000 0.000 0.279 70 R C -0.090 176.195 176.300 -0.025 0.000 0.976 70 R CA -0.240 55.845 56.100 -0.025 0.000 1.081 70 R CB 0.219 30.507 30.300 -0.019 0.000 1.215 70 R HN 0.567 nan 8.270 nan 0.000 0.546 71 T N 1.281 115.815 114.554 -0.034 0.000 2.817 71 T HA 0.155 4.505 4.350 -0.000 0.000 0.293 71 T C 0.185 174.864 174.700 -0.035 0.000 0.964 71 T CA 0.391 62.471 62.100 -0.033 0.000 1.085 71 T CB 1.700 70.542 68.868 -0.044 0.000 0.921 71 T HN -0.072 nan 8.240 nan 0.000 0.502 72 T N 4.159 118.703 114.554 -0.017 0.000 2.771 72 T HA 0.559 4.909 4.350 -0.000 0.000 0.281 72 T C -0.807 173.885 174.700 -0.013 0.000 0.982 72 T CA -0.560 61.523 62.100 -0.028 0.000 0.978 72 T CB 0.790 69.675 68.868 0.029 0.000 0.930 72 T HN 0.312 nan 8.240 nan 0.000 0.447 73 L N 4.412 125.579 121.223 -0.094 0.000 2.385 73 L HA 0.659 4.999 4.340 -0.000 0.000 0.273 73 L C -1.853 174.930 176.870 -0.145 0.000 0.990 73 L CA -0.668 54.144 54.840 -0.046 0.000 0.821 73 L CB 1.062 43.086 42.059 -0.058 0.000 1.279 73 L HN 0.578 nan 8.230 nan 0.000 0.412 74 Y N 4.500 124.796 120.300 -0.007 0.000 2.468 74 Y HA 0.668 5.218 4.550 -0.000 0.000 0.342 74 Y C -0.575 175.329 175.900 0.007 0.000 1.021 74 Y CA -0.669 57.433 58.100 0.003 0.000 1.079 74 Y CB 2.012 40.478 38.460 0.010 0.000 1.226 74 Y HN 0.396 nan 8.280 nan 0.000 0.460 75 L N 3.135 124.455 121.223 0.161 0.000 2.313 75 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 75 L C -0.548 176.390 176.870 0.114 0.000 1.013 75 L CA -1.218 53.687 54.840 0.107 0.000 0.816 75 L CB 1.589 43.682 42.059 0.058 0.000 1.236 75 L HN 0.396 nan 8.230 nan 0.000 0.419 76 K N 3.525 123.983 120.400 0.097 0.000 2.276 76 K HA 0.195 4.515 4.320 -0.000 0.000 0.285 76 K C -0.097 176.545 176.600 0.070 0.000 1.062 76 K CA -0.181 56.158 56.287 0.087 0.000 0.918 76 K CB 0.577 33.129 32.500 0.088 0.000 1.055 76 K HN 0.279 nan 8.250 nan 0.000 0.477 77 R N 4.445 124.984 120.500 0.065 0.000 4.496 77 R HA 0.062 4.402 4.340 -0.000 0.000 0.211 77 R C -0.162 176.171 176.300 0.055 0.000 1.738 77 R CA -0.129 56.003 56.100 0.053 0.000 1.528 77 R CB 0.102 30.429 30.300 0.045 0.000 1.414 77 R HN 0.669 nan 8.270 nan 0.000 0.812 78 E N 1.007 121.246 120.200 0.066 0.000 2.409 78 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 78 E C 1.066 177.712 176.600 0.075 0.000 1.024 78 E CA 0.711 57.161 56.400 0.083 0.000 0.861 78 E CB 0.197 29.968 29.700 0.120 0.000 0.788 78 E HN 0.519 nan 8.360 nan 0.000 0.521 79 D N 0.396 120.832 120.400 0.059 0.000 2.263 79 D HA -0.172 4.467 4.640 -0.000 0.000 0.208 79 D C 1.645 177.964 176.300 0.031 0.000 0.971 79 D CA 0.525 54.552 54.000 0.045 0.000 0.867 79 D CB -0.286 40.534 40.800 0.033 0.000 0.929 79 D HN 0.264 nan 8.370 nan 0.000 0.492 80 L N -0.221 121.021 121.223 0.032 0.000 2.592 80 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 80 L C 0.812 177.697 176.870 0.026 0.000 1.127 80 L CA -0.509 54.344 54.840 0.023 0.000 0.884 80 L CB -0.021 42.050 42.059 0.021 0.000 1.065 80 L HN 0.010 nan 8.230 nan 0.000 0.457 81 L N -0.114 121.130 121.223 0.035 0.000 2.436 81 L HA 0.127 4.467 4.340 -0.000 0.000 0.265 81 L C 0.548 177.441 176.870 0.039 0.000 1.168 81 L CA -0.093 54.773 54.840 0.042 0.000 0.815 81 L CB 0.323 42.416 42.059 0.055 0.000 1.109 81 L HN 0.046 nan 8.230 nan 0.000 0.462 82 H N 3.057 122.083 119.070 -0.073 0.000 3.125 82 H HA 0.346 4.902 4.556 -0.000 0.000 0.310 82 H C 1.062 176.348 175.328 -0.070 0.000 0.980 82 H CA 0.937 56.913 56.048 -0.120 0.000 1.422 82 H CB 0.287 29.894 29.762 -0.258 0.000 1.432 82 H HN 0.769 nan 8.280 nan 0.000 0.577 83 G N 2.504 111.006 108.800 -0.497 0.000 2.234 83 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 83 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 83 G C 1.256 176.066 174.900 -0.151 0.000 0.997 83 G CA 0.638 45.520 45.100 -0.363 0.000 0.623 83 G HN 1.839 nan 8.290 nan 0.000 0.514 84 G N -0.944 107.805 108.800 -0.084 0.000 2.157 84 G HA2 0.357 4.317 3.960 -0.000 0.000 0.248 84 G HA3 0.357 4.317 3.960 -0.000 0.000 0.248 84 G C 0.614 175.520 174.900 0.010 0.000 0.979 84 G CA 1.177 46.262 45.100 -0.024 0.000 0.650 84 G HN 2.572 nan 8.290 nan 0.000 0.529 85 A N -1.091 121.731 122.820 0.004 0.000 2.610 85 A HA 0.718 5.037 4.320 -0.000 0.000 0.291 85 A C 0.778 178.380 177.584 0.030 0.000 1.086 85 A CA 0.546 52.615 52.037 0.054 0.000 0.677 85 A CB 0.106 19.119 19.000 0.023 0.000 1.278 85 A HN 1.150 nan 8.150 nan 0.000 0.414 86 H N 0.430 119.523 119.070 0.037 0.000 2.518 86 H HA -0.016 4.540 4.556 -0.000 0.000 0.289 86 H C 0.874 176.244 175.328 0.070 0.000 1.051 86 H CA 1.583 57.662 56.048 0.051 0.000 1.280 86 H CB -0.140 29.649 29.762 0.045 0.000 1.380 86 H HN 0.694 nan 8.280 nan 0.000 0.566 87 K N 0.399 120.397 120.400 -0.669 0.000 2.211 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 87 K C 1.970 178.534 176.600 -0.061 0.000 1.047 87 K CA 1.502 57.556 56.287 -0.389 0.000 0.935 87 K CB -0.005 32.349 32.500 -0.245 0.000 0.728 87 K HN 0.270 nan 8.250 nan 0.000 0.452 88 T N 1.554 116.093 114.554 -0.025 0.000 2.833 88 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 88 T C 1.480 176.260 174.700 0.134 0.000 1.054 88 T CA 1.095 63.234 62.100 0.064 0.000 1.135 88 T CB -0.194 68.716 68.868 0.069 0.000 0.869 88 T HN 0.257 nan 8.240 nan 0.000 0.466 89 N N 1.835 120.618 118.700 0.138 0.000 2.043 89 N HA -0.163 4.576 4.740 -0.000 0.000 0.193 89 N C 2.089 177.782 175.510 0.305 0.000 1.037 89 N CA 1.788 54.964 53.050 0.209 0.000 0.851 89 N CB -0.429 38.182 38.487 0.205 0.000 1.027 89 N HN 0.653 nan 8.380 nan 0.000 0.422 90 Q N 0.856 120.816 119.800 0.267 0.000 2.269 90 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 90 Q C 1.955 178.092 176.000 0.230 0.000 0.946 90 Q CA 0.910 56.911 55.803 0.329 0.000 0.877 90 Q CB -0.586 28.347 28.738 0.325 0.000 0.963 90 Q HN 0.256 nan 8.270 nan 0.000 0.472 91 V N -1.048 118.971 119.914 0.174 0.000 2.490 91 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 91 V C 2.084 178.216 176.094 0.064 0.000 1.061 91 V CA 1.425 63.803 62.300 0.129 0.000 1.064 91 V CB -0.783 31.087 31.823 0.079 0.000 0.670 91 V HN 0.363 nan 8.190 nan 0.000 0.461 92 L N 1.183 122.448 121.223 0.070 0.000 2.056 92 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 92 L C 2.864 179.578 176.870 -0.260 0.000 1.078 92 L CA 1.665 56.508 54.840 0.007 0.000 0.749 92 L CB -1.169 40.991 42.059 0.169 0.000 0.901 92 L HN 0.478 nan 8.230 nan 0.000 0.433 93 G N -1.101 107.356 108.800 -0.571 0.000 2.404 93 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.215 93 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.215 93 G C 1.493 176.113 174.900 -0.466 0.000 1.174 93 G CA 0.204 44.386 45.100 -1.530 0.000 0.780 93 G HN 0.331 nan 8.290 nan 0.000 0.537 94 Q N 0.151 119.964 119.800 0.021 0.000 2.124 94 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 94 Q C 3.017 179.055 176.000 0.063 0.000 0.977 94 Q CA 1.154 57.085 55.803 0.213 0.000 0.850 94 Q CB -0.255 28.674 28.738 0.319 0.000 0.901 94 Q HN 0.485 nan 8.270 nan 0.000 0.429 95 A N 0.935 123.762 122.820 0.012 0.000 1.902 95 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 95 A C 2.060 179.614 177.584 -0.049 0.000 1.181 95 A CA 1.104 53.136 52.037 -0.007 0.000 0.623 95 A CB -0.649 18.331 19.000 -0.034 0.000 0.818 95 A HN 0.287 nan 8.150 nan 0.000 0.443 96 L N -0.740 120.409 121.223 -0.122 0.000 2.093 96 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 96 L C 2.548 179.486 176.870 0.113 0.000 1.085 96 L CA 0.847 55.616 54.840 -0.118 0.000 0.755 96 L CB -0.505 41.276 42.059 -0.464 0.000 0.904 96 L HN 0.372 nan 8.230 nan 0.000 0.435 97 L N -0.387 120.940 121.223 0.173 0.000 2.046 97 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 97 L C 2.903 179.751 176.870 -0.037 0.000 1.077 97 L CA 1.133 56.051 54.840 0.130 0.000 0.747 97 L CB -0.679 41.424 42.059 0.072 0.000 0.896 97 L HN 0.262 nan 8.230 nan 0.000 0.432 98 A N 0.331 123.071 122.820 -0.133 0.000 1.883 98 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 98 A C 2.297 179.885 177.584 0.007 0.000 1.186 98 A CA 1.899 53.873 52.037 -0.104 0.000 0.624 98 A CB -0.360 18.637 19.000 -0.005 0.000 0.822 98 A HN 0.340 nan 8.150 nan 0.000 0.444 99 K N -0.979 119.431 120.400 0.017 0.000 2.148 99 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 99 K C 2.312 178.938 176.600 0.044 0.000 1.050 99 K CA 1.197 57.500 56.287 0.027 0.000 0.942 99 K CB -0.148 32.356 32.500 0.006 0.000 0.724 99 K HN 0.465 nan 8.250 nan 0.000 0.446 100 R N 0.943 121.486 120.500 0.072 0.000 2.120 100 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 100 R C 1.788 178.114 176.300 0.044 0.000 1.123 100 R CA 1.305 57.454 56.100 0.080 0.000 0.975 100 R CB 0.005 30.379 30.300 0.123 0.000 0.866 100 R HN 0.162 nan 8.270 nan 0.000 0.446 101 M N -0.807 118.815 119.600 0.036 0.000 2.561 101 M HA 0.140 4.620 4.480 -0.000 0.000 0.238 101 M C 0.874 177.206 176.300 0.052 0.000 1.131 101 M CA 0.824 56.148 55.300 0.041 0.000 1.046 101 M CB 0.961 33.591 32.600 0.049 0.000 1.532 101 M HN 0.499 nan 8.290 nan 0.000 0.497 102 G N 1.374 110.203 108.800 0.048 0.000 2.143 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 102 G C -0.066 174.871 174.900 0.062 0.000 0.981 102 G CA -0.116 45.013 45.100 0.048 0.000 0.665 102 G HN 0.406 nan 8.290 nan 0.000 0.528 103 K N 0.471 120.919 120.400 0.080 0.000 2.185 103 K HA 0.510 4.830 4.320 -0.000 0.000 0.271 103 K C 1.224 177.876 176.600 0.086 0.000 1.013 103 K CA 0.291 56.642 56.287 0.107 0.000 0.943 103 K CB 1.451 34.053 32.500 0.170 0.000 0.998 103 K HN 0.475 nan 8.250 nan 0.000 0.468 104 S N 0.252 116.002 115.700 0.084 0.000 2.603 104 S HA 0.116 4.585 4.470 -0.000 0.000 0.232 104 S C 0.019 174.658 174.600 0.065 0.000 1.016 104 S CA -0.453 57.783 58.200 0.060 0.000 0.976 104 S CB 0.329 63.555 63.200 0.043 0.000 0.921 104 S HN 0.601 nan 8.310 nan 0.000 0.516 105 E N 0.867 121.124 120.200 0.095 0.000 2.288 105 E HA 0.569 4.918 4.350 -0.000 0.000 0.268 105 E C -1.394 175.280 176.600 0.122 0.000 0.885 105 E CA -0.913 55.542 56.400 0.091 0.000 0.767 105 E CB 1.732 31.488 29.700 0.092 0.000 1.220 105 E HN 0.124 nan 8.360 nan 0.000 0.427 106 I N 2.724 123.346 120.570 0.088 0.000 2.545 106 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 106 I C -0.395 175.755 176.117 0.055 0.000 1.040 106 I CA -0.628 60.722 61.300 0.083 0.000 1.068 106 I CB 1.530 39.566 38.000 0.060 0.000 1.251 106 I HN 0.500 nan 8.210 nan 0.000 0.424 107 I N 4.693 125.297 120.570 0.057 0.000 2.441 107 I HA 0.732 4.902 4.170 -0.000 0.000 0.295 107 I C 0.011 176.231 176.117 0.171 0.000 0.994 107 I CA -0.385 60.975 61.300 0.100 0.000 1.144 107 I CB 2.061 40.123 38.000 0.103 0.000 1.314 107 I HN 0.681 nan 8.210 nan 0.000 0.445 108 A N 5.264 128.187 122.820 0.171 0.000 2.556 108 A HA 0.740 5.060 4.320 -0.000 0.000 0.294 108 A C -1.033 176.730 177.584 0.298 0.000 1.091 108 A CA -0.622 51.566 52.037 0.253 0.000 0.704 108 A CB 1.770 20.808 19.000 0.064 0.000 1.300 108 A HN 0.639 nan 8.150 nan 0.000 0.406 109 E N 0.511 120.934 120.200 0.372 0.000 2.227 109 E HA 0.755 5.104 4.350 -0.000 0.000 0.268 109 E C -0.915 175.825 176.600 0.233 0.000 0.990 109 E CA -0.500 56.067 56.400 0.278 0.000 0.856 109 E CB 1.855 31.698 29.700 0.240 0.000 1.159 109 E HN 0.593 nan 8.360 nan 0.000 0.401 110 T N 0.034 114.678 114.554 0.150 0.000 2.942 110 T HA 0.549 4.899 4.350 -0.000 0.000 0.327 110 T C 0.089 174.834 174.700 0.074 0.000 1.360 110 T CA 0.009 62.182 62.100 0.122 0.000 1.055 110 T CB 1.234 70.162 68.868 0.101 0.000 1.261 110 T HN 0.506 nan 8.240 nan 0.000 0.485 111 G N 1.333 110.168 108.800 0.059 0.000 2.680 111 G HA2 0.422 4.382 3.960 -0.000 0.000 0.224 111 G HA3 0.422 4.382 3.960 -0.000 0.000 0.224 111 G C 1.556 176.475 174.900 0.033 0.000 1.454 111 G CA 0.626 45.750 45.100 0.040 0.000 0.900 111 G HN 0.960 nan 8.290 nan 0.000 0.570 112 A N -0.698 122.141 122.820 0.032 0.000 2.167 112 A HA 0.433 4.752 4.320 -0.000 0.000 0.214 112 A C 1.989 179.593 177.584 0.034 0.000 1.151 112 A CA 1.638 53.693 52.037 0.030 0.000 0.735 112 A CB -0.468 18.549 19.000 0.028 0.000 0.802 112 A HN 1.879 nan 8.150 nan 0.000 0.467 113 G N -1.485 107.338 108.800 0.038 0.000 2.218 113 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.216 113 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.216 113 G C 1.017 175.929 174.900 0.020 0.000 0.994 113 G CA 0.881 45.999 45.100 0.029 0.000 0.637 113 G HN 0.495 nan 8.290 nan 0.000 0.505 114 Q N 0.359 120.176 119.800 0.030 0.000 2.079 114 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 114 Q C 1.981 177.989 176.000 0.013 0.000 0.974 114 Q CA 2.574 58.384 55.803 0.012 0.000 0.840 114 Q CB -0.503 28.244 28.738 0.015 0.000 0.898 114 Q HN 0.770 nan 8.270 nan 0.000 0.430 115 H N -1.053 117.988 119.070 -0.048 0.000 2.389 115 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 115 H C 1.657 176.963 175.328 -0.038 0.000 1.081 115 H CA 1.921 57.935 56.048 -0.056 0.000 1.345 115 H CB -0.459 29.268 29.762 -0.059 0.000 1.393 115 H HN 0.358 nan 8.280 nan 0.000 0.520 116 G N -0.231 108.502 108.800 -0.112 0.000 2.421 116 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.216 116 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.216 116 G C 1.863 176.675 174.900 -0.147 0.000 1.171 116 G CA 1.104 46.116 45.100 -0.146 0.000 0.775 116 G HN 0.374 nan 8.290 nan 0.000 0.543 117 V N 1.691 121.545 119.914 -0.100 0.000 2.287 117 V HA -0.177 3.942 4.120 -0.000 0.000 0.248 117 V C 3.353 179.381 176.094 -0.110 0.000 1.053 117 V CA 2.125 64.370 62.300 -0.091 0.000 1.027 117 V CB -0.955 30.826 31.823 -0.070 0.000 0.646 117 V HN 0.483 nan 8.190 nan 0.000 0.447 118 A N -0.472 122.269 122.820 -0.132 0.000 1.908 118 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 118 A C 2.476 179.978 177.584 -0.138 0.000 1.181 118 A CA 2.376 54.343 52.037 -0.117 0.000 0.627 118 A CB -0.705 18.241 19.000 -0.089 0.000 0.818 118 A HN 0.518 nan 8.150 nan 0.000 0.445 119 S N -0.360 115.176 115.700 -0.274 0.000 2.383 119 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 119 S C 2.242 176.773 174.600 -0.116 0.000 1.026 119 S CA 0.998 59.059 58.200 -0.233 0.000 0.981 119 S CB -0.350 62.630 63.200 -0.367 0.000 0.818 119 S HN 0.783 nan 8.310 nan 0.000 0.472 120 A N 1.804 124.558 122.820 -0.110 0.000 1.929 120 A HA 0.010 4.329 4.320 -0.000 0.000 0.216 120 A C 2.141 179.705 177.584 -0.032 0.000 1.176 120 A CA 1.370 53.366 52.037 -0.069 0.000 0.628 120 A CB -0.633 18.322 19.000 -0.074 0.000 0.816 120 A HN 0.524 nan 8.150 nan 0.000 0.444 121 L N -1.935 119.281 121.223 -0.011 0.000 2.072 121 L HA 0.213 4.552 4.340 -0.000 0.000 0.205 121 L C 2.403 179.319 176.870 0.077 0.000 1.079 121 L CA 1.969 56.851 54.840 0.070 0.000 0.752 121 L CB -1.272 40.865 42.059 0.130 0.000 0.906 121 L HN 0.141 nan 8.230 nan 0.000 0.436 122 A N -0.084 122.762 122.820 0.043 0.000 1.933 122 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 122 A C 2.435 179.996 177.584 -0.039 0.000 1.175 122 A CA 1.927 53.965 52.037 0.000 0.000 0.628 122 A CB -0.952 18.053 19.000 0.008 0.000 0.814 122 A HN 0.538 nan 8.150 nan 0.000 0.444 123 S N -0.258 115.426 115.700 -0.027 0.000 2.387 123 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 123 S C 2.313 176.893 174.600 -0.033 0.000 1.026 123 S CA 0.977 59.161 58.200 -0.027 0.000 0.972 123 S CB -0.400 62.787 63.200 -0.022 0.000 0.814 123 S HN 0.777 nan 8.310 nan 0.000 0.477 124 A N 1.555 124.360 122.820 -0.026 0.000 1.883 124 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 124 A C 2.116 179.673 177.584 -0.046 0.000 1.186 124 A CA 1.465 53.487 52.037 -0.024 0.000 0.624 124 A CB -0.812 18.186 19.000 -0.003 0.000 0.822 124 A HN 0.420 nan 8.150 nan 0.000 0.444 125 L N -0.625 120.551 121.223 -0.077 0.000 2.046 125 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 125 L C 1.805 178.587 176.870 -0.148 0.000 1.077 125 L CA 1.775 56.515 54.840 -0.166 0.000 0.747 125 L CB -0.281 41.544 42.059 -0.391 0.000 0.896 125 L HN 0.383 nan 8.230 nan 0.000 0.432 126 L N -0.812 120.339 121.223 -0.121 0.000 2.667 126 L HA 0.357 4.697 4.340 -0.000 0.000 0.232 126 L C 1.175 178.010 176.870 -0.060 0.000 1.138 126 L CA 0.352 55.132 54.840 -0.101 0.000 0.921 126 L CB -0.356 41.642 42.059 -0.103 0.000 1.180 126 L HN 0.431 nan 8.230 nan 0.000 0.487 127 G N 1.109 109.880 108.800 -0.047 0.000 2.225 127 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.264 127 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.264 127 G C -0.164 174.728 174.900 -0.014 0.000 1.060 127 G CA -0.070 45.013 45.100 -0.028 0.000 0.833 127 G HN 0.233 nan 8.290 nan 0.000 0.498 128 L N -0.669 120.547 121.223 -0.012 0.000 2.331 128 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 128 L C 0.655 177.528 176.870 0.004 0.000 1.022 128 L CA -1.026 53.818 54.840 0.005 0.000 0.812 128 L CB 1.556 43.624 42.059 0.016 0.000 1.257 128 L HN -0.010 nan 8.230 nan 0.000 0.435 129 K N 1.620 122.028 120.400 0.013 0.000 2.262 129 K HA 0.317 4.637 4.320 -0.000 0.000 0.282 129 K C -0.975 175.629 176.600 0.006 0.000 1.066 129 K CA -0.356 55.934 56.287 0.006 0.000 0.901 129 K CB 1.319 33.827 32.500 0.012 0.000 1.089 129 K HN 0.488 nan 8.250 nan 0.000 0.476 130 C N 4.819 124.111 119.300 -0.013 0.000 2.351 130 C HA 0.502 4.962 4.460 -0.000 0.000 0.326 130 C C -0.435 174.524 174.990 -0.052 0.000 1.272 130 C CA -0.702 58.301 59.018 -0.026 0.000 1.650 130 C CB -0.093 27.625 27.740 -0.038 0.000 2.257 130 C HN 0.968 nan 8.230 nan 0.000 0.505 131 R N 5.534 125.993 120.500 -0.068 0.000 2.599 131 R HA 0.833 5.173 4.340 -0.000 0.000 0.295 131 R C -1.648 174.529 176.300 -0.205 0.000 0.963 131 R CA -0.721 55.289 56.100 -0.151 0.000 0.883 131 R CB 1.069 31.267 30.300 -0.169 0.000 1.171 131 R HN 0.671 nan 8.270 nan 0.000 0.450 132 I N 3.011 123.415 120.570 -0.276 0.000 2.465 132 I HA 0.328 4.497 4.170 -0.000 0.000 0.291 132 I C -0.989 174.927 176.117 -0.335 0.000 1.014 132 I CA -1.209 59.965 61.300 -0.210 0.000 1.093 132 I CB 1.679 39.610 38.000 -0.114 0.000 1.267 132 I HN 0.555 nan 8.210 nan 0.000 0.431 133 Y N 6.226 126.541 120.300 0.024 0.000 2.323 133 Y HA 0.630 5.180 4.550 -0.000 0.000 0.331 133 Y C 0.104 176.011 175.900 0.012 0.000 1.092 133 Y CA -0.509 57.600 58.100 0.014 0.000 1.150 133 Y CB 1.660 40.127 38.460 0.012 0.000 1.200 133 Y HN 0.436 nan 8.280 nan 0.000 0.472 134 M N 2.111 121.793 119.600 0.137 0.000 2.277 134 M HA 0.528 5.008 4.480 -0.000 0.000 0.282 134 M C -0.315 175.998 176.300 0.021 0.000 1.074 134 M CA -0.604 54.735 55.300 0.064 0.000 0.954 134 M CB 1.482 34.098 32.600 0.026 0.000 1.672 134 M HN 0.798 nan 8.290 nan 0.000 0.471 135 G N 2.301 111.105 108.800 0.007 0.000 2.265 135 G HA2 0.301 4.261 3.960 -0.000 0.000 0.240 135 G HA3 0.301 4.261 3.960 -0.000 0.000 0.240 135 G C 0.794 175.644 174.900 -0.084 0.000 1.270 135 G CA 0.348 45.425 45.100 -0.040 0.000 0.901 135 G HN 1.065 nan 8.290 nan 0.000 0.507 136 A N 2.627 125.335 122.820 -0.187 0.000 1.978 136 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 136 A C 2.325 179.864 177.584 -0.075 0.000 1.170 136 A CA 1.774 53.681 52.037 -0.216 0.000 0.636 136 A CB -0.207 18.523 19.000 -0.450 0.000 0.810 136 A HN 0.707 nan 8.150 nan 0.000 0.448 137 K N -0.494 119.880 120.400 -0.044 0.000 2.097 137 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 137 K C 1.225 177.822 176.600 -0.005 0.000 1.050 137 K CA 1.304 57.585 56.287 -0.009 0.000 0.938 137 K CB -0.158 32.342 32.500 0.001 0.000 0.718 137 K HN 0.407 nan 8.250 nan 0.000 0.442 138 D N 0.471 120.865 120.400 -0.009 0.000 2.149 138 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 138 D C 1.958 178.259 176.300 0.001 0.000 0.972 138 D CA 0.721 54.722 54.000 0.001 0.000 0.835 138 D CB -0.058 40.746 40.800 0.006 0.000 0.966 138 D HN -0.094 nan 8.370 nan 0.000 0.476 139 V N 1.569 121.477 119.914 -0.010 0.000 2.332 139 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 139 V C 2.508 178.604 176.094 0.003 0.000 1.055 139 V CA 1.563 63.861 62.300 -0.003 0.000 1.038 139 V CB -0.351 31.462 31.823 -0.015 0.000 0.651 139 V HN 0.205 nan 8.190 nan 0.000 0.450 140 E N 1.164 121.365 120.200 0.001 0.000 2.110 140 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 140 E C 2.258 178.857 176.600 -0.002 0.000 0.988 140 E CA 1.509 57.911 56.400 0.003 0.000 0.804 140 E CB -0.030 29.674 29.700 0.007 0.000 0.745 140 E HN 0.763 nan 8.360 nan 0.000 0.458 141 R N -0.459 120.042 120.500 0.003 0.000 2.334 141 R HA 0.128 4.468 4.340 -0.000 0.000 0.216 141 R C 0.492 176.797 176.300 0.009 0.000 0.905 141 R CA 0.042 56.144 56.100 0.003 0.000 1.064 141 R CB 0.350 30.657 30.300 0.012 0.000 1.046 141 R HN -0.078 nan 8.270 nan 0.000 0.508 142 Q N 1.225 121.033 119.800 0.013 0.000 2.217 142 Q HA 0.117 4.456 4.340 -0.000 0.000 0.340 142 Q C 0.654 176.672 176.000 0.031 0.000 0.893 142 Q CA 0.145 55.963 55.803 0.026 0.000 1.142 142 Q CB 1.664 30.420 28.738 0.030 0.000 1.288 142 Q HN 0.373 nan 8.270 nan 0.000 0.426 143 S N 0.164 115.874 115.700 0.016 0.000 2.374 143 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 143 S C -0.826 173.816 174.600 0.069 0.000 1.037 143 S CA 1.127 59.341 58.200 0.024 0.000 1.024 143 S CB -1.141 62.049 63.200 -0.017 0.000 0.861 143 S HN 0.188 nan 8.310 nan 0.000 0.456 144 P HA -0.069 nan 4.420 nan 0.000 0.214 144 P C 1.240 178.617 177.300 0.128 0.000 1.163 144 P CA 1.389 64.560 63.100 0.119 0.000 0.889 144 P CB -0.207 31.558 31.700 0.108 0.000 0.790 145 N N -0.927 117.823 118.700 0.084 0.000 2.120 145 N HA -0.098 4.641 4.740 -0.000 0.000 0.188 145 N C 1.730 177.273 175.510 0.054 0.000 1.024 145 N CA 0.935 54.018 53.050 0.055 0.000 0.852 145 N CB -1.098 37.411 38.487 0.037 0.000 1.003 145 N HN -0.029 nan 8.380 nan 0.000 0.424 146 V N 0.790 120.748 119.914 0.074 0.000 2.343 146 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 146 V C 2.006 178.175 176.094 0.126 0.000 1.051 146 V CA 1.226 63.570 62.300 0.074 0.000 1.036 146 V CB -0.624 31.242 31.823 0.072 0.000 0.654 146 V HN 0.160 nan 8.190 nan 0.000 0.451 147 F N 1.190 121.136 119.950 -0.007 0.000 2.186 147 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 147 F C 2.489 178.287 175.800 -0.004 0.000 1.090 147 F CA 1.393 59.390 58.000 -0.005 0.000 1.307 147 F CB -0.347 38.653 39.000 -0.001 0.000 1.019 147 F HN 0.002 nan 8.300 nan 0.000 0.489 148 R N -0.400 120.066 120.500 -0.058 0.000 2.073 148 R HA -0.196 4.143 4.340 -0.000 0.000 0.234 148 R C 2.307 178.511 176.300 -0.160 0.000 1.134 148 R CA 2.077 58.087 56.100 -0.148 0.000 0.952 148 R CB -0.526 29.744 30.300 -0.051 0.000 0.850 148 R HN 0.324 nan 8.270 nan 0.000 0.433 149 M N -0.018 119.527 119.600 -0.092 0.000 2.108 149 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 149 M C 2.279 178.512 176.300 -0.111 0.000 1.066 149 M CA 1.824 57.072 55.300 -0.087 0.000 1.107 149 M CB -0.311 32.254 32.600 -0.058 0.000 1.356 149 M HN 0.106 nan 8.290 nan 0.000 0.406 150 R N 0.228 120.652 120.500 -0.126 0.000 2.090 150 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 150 R C 2.145 178.318 176.300 -0.211 0.000 1.110 150 R CA 1.041 57.066 56.100 -0.126 0.000 0.973 150 R CB -0.471 29.803 30.300 -0.043 0.000 0.869 150 R HN 0.350 nan 8.270 nan 0.000 0.440 151 L N 0.340 121.328 121.223 -0.391 0.000 2.079 151 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 151 L C 2.195 178.955 176.870 -0.184 0.000 1.081 151 L CA 1.326 55.946 54.840 -0.366 0.000 0.752 151 L CB -0.224 41.546 42.059 -0.481 0.000 0.896 151 L HN 0.248 nan 8.230 nan 0.000 0.433 152 M N -0.987 118.525 119.600 -0.146 0.000 2.618 152 M HA 0.110 4.590 4.480 -0.000 0.000 0.240 152 M C 1.301 177.563 176.300 -0.064 0.000 1.123 152 M CA 0.786 56.037 55.300 -0.081 0.000 1.060 152 M CB 0.130 32.695 32.600 -0.059 0.000 1.535 152 M HN 0.422 nan 8.290 nan 0.000 0.507 153 G N 0.728 109.483 108.800 -0.074 0.000 2.141 153 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 153 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 153 G C 0.124 174.994 174.900 -0.049 0.000 0.982 153 G CA 0.062 45.130 45.100 -0.054 0.000 0.662 153 G HN 0.673 nan 8.290 nan 0.000 0.527 154 A N -0.211 122.573 122.820 -0.059 0.000 2.302 154 A HA 0.697 5.017 4.320 -0.000 0.000 0.285 154 A C 0.410 177.958 177.584 -0.060 0.000 1.105 154 A CA 0.376 52.377 52.037 -0.060 0.000 0.816 154 A CB 0.628 19.586 19.000 -0.071 0.000 1.067 154 A HN 0.692 nan 8.150 nan 0.000 0.489 155 E N 1.305 121.464 120.200 -0.068 0.000 2.200 155 E HA 0.468 4.818 4.350 -0.000 0.000 0.283 155 E C -1.381 175.155 176.600 -0.107 0.000 1.015 155 E CA -0.415 55.941 56.400 -0.072 0.000 0.819 155 E CB 0.859 30.515 29.700 -0.073 0.000 1.081 155 E HN 0.341 nan 8.360 nan 0.000 0.397 156 V N 6.880 126.745 119.914 -0.082 0.000 2.370 156 V HA 0.353 4.473 4.120 -0.000 0.000 0.283 156 V C 0.010 176.053 176.094 -0.085 0.000 1.023 156 V CA -0.581 61.664 62.300 -0.090 0.000 0.857 156 V CB 1.143 32.942 31.823 -0.039 0.000 0.985 156 V HN 0.650 nan 8.190 nan 0.000 0.443 157 I N 7.226 127.711 120.570 -0.141 0.000 2.382 157 I HA 0.384 4.553 4.170 -0.000 0.000 0.285 157 I C -2.490 173.644 176.117 0.027 0.000 1.007 157 I CA -2.044 59.215 61.300 -0.067 0.000 1.142 157 I CB 2.287 40.172 38.000 -0.191 0.000 1.289 157 I HN 0.413 nan 8.210 nan 0.000 0.453 158 P HA 0.122 nan 4.420 nan 0.000 0.271 158 P C -0.751 176.513 177.300 -0.060 0.000 1.216 158 P CA -0.162 62.910 63.100 -0.047 0.000 0.776 158 P CB 0.872 32.523 31.700 -0.082 0.000 0.881 159 V N 4.290 124.121 119.914 -0.139 0.000 2.409 159 V HA 0.187 4.306 4.120 -0.000 0.000 0.291 159 V C 0.896 176.859 176.094 -0.219 0.000 1.020 159 V CA -0.234 62.026 62.300 -0.067 0.000 0.848 159 V CB 0.983 32.821 31.823 0.025 0.000 0.990 159 V HN 0.677 nan 8.190 nan 0.000 0.430 160 H N 1.288 120.383 119.070 0.041 0.000 2.622 160 H HA 0.150 4.705 4.556 -0.000 0.000 0.269 160 H C 1.223 176.561 175.328 0.017 0.000 0.977 160 H CA 0.303 56.368 56.048 0.027 0.000 1.179 160 H CB 0.870 30.647 29.762 0.026 0.000 1.458 160 H HN 0.669 nan 8.280 nan 0.000 0.531 161 S N 0.026 115.788 115.700 0.104 0.000 2.593 161 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 161 S C 1.329 175.947 174.600 0.030 0.000 1.334 161 S CA 0.038 58.274 58.200 0.060 0.000 1.015 161 S CB 1.833 65.057 63.200 0.040 0.000 0.912 161 S HN 0.572 nan 8.310 nan 0.000 0.541 162 G N 1.761 110.571 108.800 0.018 0.000 2.622 162 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.307 162 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.307 162 G C 0.969 175.868 174.900 -0.003 0.000 1.226 162 G CA 1.195 46.293 45.100 -0.003 0.000 0.997 162 G HN 2.036 nan 8.290 nan 0.000 0.551 163 S N 0.455 116.144 115.700 -0.017 0.000 2.593 163 S HA 0.486 4.956 4.470 -0.000 0.000 0.217 163 S C 1.722 176.317 174.600 -0.009 0.000 0.966 163 S CA 1.404 59.595 58.200 -0.016 0.000 0.914 163 S CB 0.072 63.252 63.200 -0.032 0.000 0.776 163 S HN 2.627 nan 8.310 nan 0.000 0.523 164 A N 0.504 123.319 122.820 -0.009 0.000 2.822 164 A HA -0.127 4.193 4.320 -0.000 0.000 0.287 164 A C 0.814 178.383 177.584 -0.026 0.000 1.479 164 A CA 1.118 53.142 52.037 -0.023 0.000 0.779 164 A CB -2.652 16.339 19.000 -0.016 0.000 1.022 164 A HN 1.308 nan 8.150 nan 0.000 0.532 165 T N -5.101 109.442 114.554 -0.019 0.000 2.573 165 T HA 0.652 5.002 4.350 -0.000 0.000 0.259 165 T C 1.050 175.746 174.700 -0.007 0.000 0.886 165 T CA -0.024 62.069 62.100 -0.013 0.000 1.110 165 T CB 0.121 68.981 68.868 -0.013 0.000 1.421 165 T HN 1.206 nan 8.240 nan 0.000 0.523 166 L N 1.725 122.946 121.223 -0.003 0.000 1.989 166 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 166 L C 2.750 179.615 176.870 -0.007 0.000 1.071 166 L CA 2.634 57.480 54.840 0.010 0.000 0.749 166 L CB -1.120 40.957 42.059 0.031 0.000 0.890 166 L HN 0.893 nan 8.230 nan 0.000 0.431 167 K N -1.226 119.155 120.400 -0.031 0.000 2.103 167 K HA -0.209 4.110 4.320 -0.000 0.000 0.207 167 K C 1.493 178.113 176.600 0.032 0.000 1.048 167 K CA 1.939 58.221 56.287 -0.009 0.000 0.930 167 K CB -0.787 31.676 32.500 -0.062 0.000 0.716 167 K HN 0.473 nan 8.250 nan 0.000 0.444 168 D N 1.208 121.611 120.400 0.005 0.000 2.183 168 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 168 D C 2.039 178.340 176.300 0.002 0.000 0.969 168 D CA 1.248 55.253 54.000 0.009 0.000 0.842 168 D CB 0.016 40.814 40.800 -0.004 0.000 0.957 168 D HN 0.460 nan 8.370 nan 0.000 0.484 169 A N 0.933 123.762 122.820 0.014 0.000 1.930 169 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 169 A C 2.535 180.130 177.584 0.018 0.000 1.175 169 A CA 0.841 52.903 52.037 0.040 0.000 0.627 169 A CB -0.898 18.157 19.000 0.091 0.000 0.815 169 A HN 0.288 nan 8.150 nan 0.000 0.443 170 C N -0.012 119.290 119.300 0.002 0.000 2.413 170 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 170 C C 2.694 177.715 174.990 0.052 0.000 1.236 170 C CA 1.286 60.299 59.018 -0.009 0.000 1.735 170 C CB -1.463 26.081 27.740 -0.326 0.000 2.031 170 C HN 0.663 nan 8.230 nan 0.000 0.474 171 N N 0.797 119.532 118.700 0.058 0.000 2.069 171 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 171 N C 1.641 177.107 175.510 -0.074 0.000 1.031 171 N CA 1.540 54.624 53.050 0.057 0.000 0.852 171 N CB -0.651 37.881 38.487 0.075 0.000 1.018 171 N HN 0.600 nan 8.380 nan 0.000 0.423 172 E N 0.747 120.841 120.200 -0.176 0.000 2.106 172 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 172 E C 1.786 178.000 176.600 -0.644 0.000 0.984 172 E CA 1.026 57.178 56.400 -0.413 0.000 0.806 172 E CB -0.274 29.097 29.700 -0.548 0.000 0.750 172 E HN 0.333 nan 8.360 nan 0.000 0.458 173 A N 0.411 122.931 122.820 -0.499 0.000 1.883 173 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 173 A C 2.240 179.572 177.584 -0.420 0.000 1.186 173 A CA 1.440 53.213 52.037 -0.440 0.000 0.624 173 A CB -0.749 18.025 19.000 -0.377 0.000 0.822 173 A HN 0.340 nan 8.150 nan 0.000 0.444 174 L N -1.196 119.845 121.223 -0.303 0.000 2.093 174 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 174 L C 2.877 179.745 176.870 -0.004 0.000 1.085 174 L CA 1.257 56.038 54.840 -0.099 0.000 0.755 174 L CB -0.438 41.629 42.059 0.013 0.000 0.904 174 L HN 0.369 nan 8.230 nan 0.000 0.435 175 R N -0.246 120.217 120.500 -0.061 0.000 2.081 175 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 175 R C 2.030 178.335 176.300 0.008 0.000 1.131 175 R CA 1.683 57.767 56.100 -0.026 0.000 0.960 175 R CB -0.485 29.775 30.300 -0.067 0.000 0.856 175 R HN 0.330 nan 8.270 nan 0.000 0.436 176 D N 0.088 120.467 120.400 -0.034 0.000 2.097 176 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 176 D C 1.616 178.037 176.300 0.200 0.000 0.989 176 D CA 0.971 55.017 54.000 0.077 0.000 0.827 176 D CB -0.176 40.689 40.800 0.110 0.000 0.966 176 D HN 0.188 nan 8.370 nan 0.000 0.456 177 W N 1.510 122.795 121.300 -0.024 0.000 2.374 177 W HA -0.030 4.630 4.660 0.000 0.000 0.288 177 W C 2.534 179.162 176.519 0.181 0.000 1.218 177 W CA 1.352 58.736 57.345 0.063 0.000 1.245 177 W CB -0.704 28.752 29.460 -0.007 0.000 1.126 177 W HN -0.095 nan 8.180 nan 0.000 0.545 178 S N -0.673 115.155 115.700 0.214 0.000 2.465 178 S HA -0.096 4.374 4.470 -0.000 0.000 0.241 178 S C 1.794 176.522 174.600 0.213 0.000 1.000 178 S CA 1.327 59.614 58.200 0.145 0.000 0.964 178 S CB -0.537 62.711 63.200 0.080 0.000 0.763 178 S HN 0.427 nan 8.310 nan 0.000 0.512 179 G N -0.571 108.311 108.800 0.136 0.000 3.079 179 G HA2 0.190 4.149 3.960 -0.000 0.000 0.233 179 G HA3 0.190 4.149 3.960 -0.000 0.000 0.233 179 G C 0.751 175.589 174.900 -0.103 0.000 1.062 179 G CA 0.500 45.618 45.100 0.029 0.000 0.809 179 G HN 0.482 nan 8.290 nan 0.000 0.535 180 S N -0.091 115.578 115.700 -0.050 0.000 2.847 180 S HA 0.109 4.579 4.470 -0.000 0.000 0.254 180 S C 1.698 176.278 174.600 -0.033 0.000 1.039 180 S CA -0.036 58.132 58.200 -0.052 0.000 1.113 180 S CB -0.394 62.870 63.200 0.107 0.000 1.092 180 S HN 0.445 nan 8.310 nan 0.000 0.620 181 Y N 1.207 121.508 120.300 0.002 0.000 2.465 181 Y HA 0.142 4.692 4.550 -0.001 0.000 0.289 181 Y C 1.613 177.535 175.900 0.038 0.000 1.150 181 Y CA 1.291 59.334 58.100 -0.094 0.000 1.293 181 Y CB -0.839 37.266 38.460 -0.593 0.000 0.977 181 Y HN 0.360 nan 8.280 nan 0.000 0.556 182 E N 0.466 120.481 120.200 -0.307 0.000 2.208 182 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 182 E C 1.663 178.287 176.600 0.040 0.000 0.988 182 E CA 1.627 57.980 56.400 -0.078 0.000 0.828 182 E CB -0.099 29.498 29.700 -0.172 0.000 0.763 182 E HN 0.748 nan 8.360 nan 0.000 0.478 183 T N -2.398 112.185 114.554 0.049 0.000 2.985 183 T HA 0.448 4.798 4.350 -0.000 0.000 0.254 183 T C 0.450 175.250 174.700 0.167 0.000 1.021 183 T CA -0.123 62.032 62.100 0.092 0.000 0.957 183 T CB 0.739 69.639 68.868 0.052 0.000 1.047 183 T HN 0.083 nan 8.240 nan 0.000 0.511 184 A N 1.283 124.260 122.820 0.262 0.000 2.365 184 A HA 0.690 5.010 4.320 -0.000 0.000 0.318 184 A C -1.150 176.745 177.584 0.519 0.000 1.091 184 A CA -0.733 51.498 52.037 0.322 0.000 0.763 184 A CB 0.902 20.082 19.000 0.300 0.000 1.248 184 A HN 0.513 nan 8.150 nan 0.000 0.442 185 H N 1.012 120.246 119.070 0.273 0.000 2.473 185 H HA 0.488 5.044 4.556 -0.000 0.000 0.327 185 H C -1.455 173.848 175.328 -0.042 0.000 1.105 185 H CA -0.467 55.718 56.048 0.228 0.000 1.280 185 H CB 0.742 30.600 29.762 0.160 0.000 1.450 185 H HN 0.553 nan 8.280 nan 0.000 0.492 186 Y N 5.881 125.362 120.300 -1.365 0.000 2.452 186 Y HA 0.207 4.756 4.550 -0.000 0.000 0.348 186 Y C -0.526 174.734 175.900 -1.067 0.000 0.985 186 Y CA -1.291 56.033 58.100 -1.294 0.000 1.214 186 Y CB 0.258 37.588 38.460 -1.883 0.000 1.136 186 Y HN 0.786 nan 8.280 nan 0.000 0.523 187 M N 8.821 128.050 119.600 -0.618 0.000 2.923 187 M HA 0.299 4.778 4.480 -0.000 0.000 0.311 187 M C -1.368 174.660 176.300 -0.453 0.000 1.376 187 M CA -0.194 54.902 55.300 -0.339 0.000 1.468 187 M CB -0.324 32.276 32.600 -0.000 0.000 1.151 187 M HN 0.751 nan 8.290 nan 0.000 0.517 188 L N 2.998 123.600 121.223 -1.036 0.000 2.485 188 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 188 L C 1.193 177.695 176.870 -0.614 0.000 1.207 188 L CA 0.308 54.515 54.840 -1.054 0.000 0.855 188 L CB 0.943 42.109 42.059 -1.488 0.000 1.114 188 L HN 0.839 nan 8.230 nan 0.000 0.485 189 G N 1.885 110.235 108.800 -0.750 0.000 3.042 189 G HA2 0.097 4.057 3.960 -0.000 0.000 0.212 189 G HA3 0.097 4.057 3.960 -0.000 0.000 0.212 189 G C 0.312 174.839 174.900 -0.621 0.000 1.166 189 G CA 0.562 44.901 45.100 -1.269 0.000 0.767 189 G HN 0.593 nan 8.290 nan 0.000 0.546 190 T N -1.751 112.536 114.554 -0.444 0.000 2.731 190 T HA 0.528 4.878 4.350 -0.000 0.000 0.300 190 T C -0.767 173.799 174.700 -0.223 0.000 1.283 190 T CA 0.231 62.136 62.100 -0.324 0.000 1.005 190 T CB 1.215 69.804 68.868 -0.465 0.000 1.420 190 T HN 0.236 nan 8.240 nan 0.000 0.503 191 A N 1.242 123.975 122.820 -0.145 0.000 3.135 191 A HA 0.728 5.047 4.320 -0.000 0.000 0.253 191 A C 0.521 178.064 177.584 -0.068 0.000 1.638 191 A CA 0.421 52.407 52.037 -0.085 0.000 1.295 191 A CB -1.570 17.399 19.000 -0.053 0.000 1.106 191 A HN 1.184 nan 8.150 nan 0.000 0.648 192 A N -0.632 122.139 122.820 -0.081 0.000 2.535 192 A HA 0.966 5.285 4.320 -0.000 0.000 0.296 192 A C 0.523 178.117 177.584 0.018 0.000 1.248 192 A CA -0.036 52.017 52.037 0.027 0.000 0.686 192 A CB 0.050 19.091 19.000 0.068 0.000 1.315 192 A HN 2.337 nan 8.150 nan 0.000 0.460 193 G N -1.356 107.480 108.800 0.060 0.000 2.725 193 G HA2 0.054 4.013 3.960 -0.000 0.000 0.220 193 G HA3 0.054 4.013 3.960 -0.000 0.000 0.220 193 G C -3.011 171.813 174.900 -0.128 0.000 1.357 193 G CA -0.209 44.660 45.100 -0.386 0.000 0.866 193 G HN 1.001 nan 8.290 nan 0.000 0.548 194 P HA 0.272 nan 4.420 nan 0.000 0.275 194 P C -0.093 177.277 177.300 0.117 0.000 1.228 194 P CA -0.049 63.071 63.100 0.033 0.000 0.786 194 P CB 0.685 32.411 31.700 0.045 0.000 0.927 195 H N 4.746 123.794 119.070 -0.036 0.000 3.038 195 H HA 0.014 4.570 4.556 -0.000 0.000 0.338 195 H C -1.403 173.868 175.328 -0.096 0.000 1.041 195 H CA -0.467 55.535 56.048 -0.078 0.000 1.394 195 H CB 0.276 29.951 29.762 -0.144 0.000 1.357 195 H HN 0.271 nan 8.280 nan 0.000 0.600 196 P HA -0.016 nan 4.420 nan 0.000 0.261 196 P C 0.300 177.241 177.300 -0.598 0.000 1.352 196 P CA 0.312 62.736 63.100 -1.127 0.000 0.891 196 P CB 0.001 31.049 31.700 -1.086 0.000 1.383 197 Y N 1.571 121.687 120.300 -0.306 0.000 2.128 197 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 197 Y C -0.202 175.564 175.900 -0.224 0.000 1.154 197 Y CA 2.028 59.962 58.100 -0.277 0.000 1.149 197 Y CB -2.526 35.785 38.460 -0.250 0.000 0.976 197 Y HN 0.167 nan 8.280 nan 0.000 0.505 198 P HA -0.158 nan 4.420 nan 0.000 0.216 198 P C 1.522 178.813 177.300 -0.015 0.000 1.153 198 P CA 2.391 65.507 63.100 0.028 0.000 0.858 198 P CB -0.096 31.687 31.700 0.138 0.000 0.789 199 T N -0.958 113.589 114.554 -0.012 0.000 2.812 199 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 199 T C 1.770 176.226 174.700 -0.408 0.000 1.042 199 T CA 0.911 62.965 62.100 -0.078 0.000 1.140 199 T CB -0.756 68.084 68.868 -0.047 0.000 0.870 199 T HN 0.050 nan 8.240 nan 0.000 0.445 200 I N 0.794 120.911 120.570 -0.754 0.000 2.252 200 I HA -0.127 4.042 4.170 -0.000 0.000 0.245 200 I C 2.401 178.116 176.117 -0.670 0.000 1.102 200 I CA 0.853 61.423 61.300 -1.216 0.000 1.385 200 I CB -0.284 36.983 38.000 -1.221 0.000 1.064 200 I HN 0.083 nan 8.210 nan 0.000 0.414 201 V N 0.861 120.597 119.914 -0.297 0.000 2.358 201 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 201 V C 2.613 178.709 176.094 0.002 0.000 1.047 201 V CA 1.867 64.126 62.300 -0.068 0.000 1.035 201 V CB -0.797 31.006 31.823 -0.032 0.000 0.658 201 V HN 0.426 nan 8.190 nan 0.000 0.452 202 R N 0.211 120.688 120.500 -0.039 0.000 2.083 202 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 202 R C 2.263 178.619 176.300 0.092 0.000 1.137 202 R CA 1.844 57.958 56.100 0.023 0.000 0.951 202 R CB -0.215 30.088 30.300 0.005 0.000 0.851 202 R HN 0.464 nan 8.270 nan 0.000 0.434 203 E N -0.065 120.165 120.200 0.050 0.000 2.204 203 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 203 E C 1.522 178.395 176.600 0.454 0.000 0.989 203 E CA 0.805 57.327 56.400 0.203 0.000 0.824 203 E CB -0.072 29.780 29.700 0.254 0.000 0.756 203 E HN 0.359 nan 8.360 nan 0.000 0.477 204 F N 0.545 120.649 119.950 0.257 0.000 2.797 204 F HA 0.090 4.617 4.527 -0.000 0.000 0.302 204 F C 1.781 177.758 175.800 0.296 0.000 1.130 204 F CA 0.372 58.588 58.000 0.361 0.000 1.387 204 F CB 0.141 39.302 39.000 0.268 0.000 1.107 204 F HN -0.054 nan 8.300 nan 0.000 0.577 205 Q N -0.336 119.685 119.800 0.368 0.000 2.189 205 Q HA 0.103 4.443 4.340 -0.000 0.000 0.223 205 Q C 1.985 178.097 176.000 0.186 0.000 0.828 205 Q CA -0.006 55.951 55.803 0.256 0.000 0.967 205 Q CB 0.333 29.195 28.738 0.206 0.000 1.139 205 Q HN 0.507 nan 8.270 nan 0.000 0.497 206 R N 0.699 121.316 120.500 0.196 0.000 2.316 206 R HA 0.006 4.346 4.340 -0.000 0.000 0.202 206 R C 1.877 178.233 176.300 0.093 0.000 1.029 206 R CA 0.603 56.783 56.100 0.134 0.000 1.018 206 R CB -0.343 30.037 30.300 0.133 0.000 0.888 206 R HN 0.056 nan 8.270 nan 0.000 0.471 207 M N 0.351 120.008 119.600 0.095 0.000 2.446 207 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 207 M C 1.603 177.929 176.300 0.043 0.000 1.066 207 M CA 1.395 56.720 55.300 0.041 0.000 1.087 207 M CB -0.808 31.790 32.600 -0.005 0.000 1.406 207 M HN 0.196 nan 8.290 nan 0.000 0.459 208 I N 1.526 122.141 120.570 0.074 0.000 2.142 208 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 208 I C 2.827 179.002 176.117 0.097 0.000 1.078 208 I CA 1.646 62.996 61.300 0.083 0.000 1.343 208 I CB -1.170 36.884 38.000 0.091 0.000 1.046 208 I HN 0.431 nan 8.210 nan 0.000 0.405 209 G N -0.039 108.821 108.800 0.101 0.000 2.403 209 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 209 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 209 G C 1.516 176.347 174.900 -0.116 0.000 1.154 209 G CA 0.414 45.571 45.100 0.095 0.000 0.784 209 G HN 0.395 nan 8.290 nan 0.000 0.538 210 E N 0.418 120.563 120.200 -0.093 0.000 2.051 210 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 210 E C 2.426 178.986 176.600 -0.066 0.000 0.991 210 E CA 1.137 57.467 56.400 -0.117 0.000 0.799 210 E CB -0.089 29.576 29.700 -0.058 0.000 0.748 210 E HN 0.538 nan 8.360 nan 0.000 0.449 211 E N 0.065 120.255 120.200 -0.016 0.000 2.051 211 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 211 E C 2.193 178.808 176.600 0.024 0.000 0.991 211 E CA 1.494 57.895 56.400 0.002 0.000 0.799 211 E CB -0.088 29.621 29.700 0.014 0.000 0.748 211 E HN 0.164 nan 8.360 nan 0.000 0.449 212 T N 1.257 115.855 114.554 0.072 0.000 2.665 212 T HA -0.240 4.109 4.350 -0.000 0.000 0.268 212 T C 1.815 176.614 174.700 0.166 0.000 1.035 212 T CA 1.685 63.868 62.100 0.139 0.000 1.151 212 T CB -0.168 68.861 68.868 0.269 0.000 0.862 212 T HN 0.143 nan 8.240 nan 0.000 0.438 213 K N 0.916 121.396 120.400 0.133 0.000 2.026 213 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 213 K C 2.507 179.129 176.600 0.037 0.000 1.048 213 K CA 1.316 57.665 56.287 0.103 0.000 0.929 213 K CB -0.328 32.043 32.500 -0.214 0.000 0.713 213 K HN 0.284 nan 8.250 nan 0.000 0.439 214 A N 0.936 123.752 122.820 -0.006 0.000 1.930 214 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 214 A C 2.009 179.586 177.584 -0.012 0.000 1.175 214 A CA 1.383 53.413 52.037 -0.011 0.000 0.627 214 A CB -0.444 18.546 19.000 -0.017 0.000 0.815 214 A HN 0.485 nan 8.150 nan 0.000 0.443 215 Q N -1.162 118.630 119.800 -0.014 0.000 2.079 215 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 215 Q C 2.006 177.947 176.000 -0.099 0.000 0.974 215 Q CA 1.450 57.230 55.803 -0.040 0.000 0.840 215 Q CB -0.279 28.442 28.738 -0.030 0.000 0.898 215 Q HN 0.645 nan 8.270 nan 0.000 0.430 216 I N 0.486 120.988 120.570 -0.113 0.000 2.315 216 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 216 I C 1.798 177.857 176.117 -0.097 0.000 1.117 216 I CA 1.101 62.285 61.300 -0.194 0.000 1.404 216 I CB 0.020 37.923 38.000 -0.162 0.000 1.071 216 I HN 0.155 nan 8.210 nan 0.000 0.419 217 L N -0.094 121.110 121.223 -0.031 0.000 2.046 217 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 217 L C 2.213 179.073 176.870 -0.017 0.000 1.077 217 L CA 1.808 56.641 54.840 -0.011 0.000 0.747 217 L CB -0.809 41.254 42.059 0.006 0.000 0.896 217 L HN 0.295 nan 8.230 nan 0.000 0.432 218 D N 0.008 120.395 120.400 -0.022 0.000 2.097 218 D HA -0.189 4.450 4.640 -0.000 0.000 0.195 218 D C 2.119 178.414 176.300 -0.009 0.000 0.989 218 D CA 1.322 55.315 54.000 -0.012 0.000 0.827 218 D CB 0.217 41.010 40.800 -0.011 0.000 0.966 218 D HN -0.051 nan 8.370 nan 0.000 0.456 219 K N -0.242 120.141 120.400 -0.029 0.000 2.243 219 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 219 K C 1.287 177.902 176.600 0.026 0.000 1.051 219 K CA 0.676 56.966 56.287 0.005 0.000 0.970 219 K CB 0.339 32.839 32.500 0.000 0.000 0.755 219 K HN 0.268 nan 8.250 nan 0.000 0.465 220 E N -1.161 119.033 120.200 -0.009 0.000 2.571 220 E HA 0.117 4.466 4.350 -0.000 0.000 0.222 220 E C 0.558 177.164 176.600 0.011 0.000 0.904 220 E CA 0.424 56.835 56.400 0.018 0.000 1.157 220 E CB 1.012 30.716 29.700 0.007 0.000 1.158 220 E HN 0.293 nan 8.360 nan 0.000 0.540 221 G N 3.094 111.895 108.800 0.002 0.000 2.179 221 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 221 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 221 G C 0.275 175.181 174.900 0.009 0.000 1.010 221 G CA 1.189 46.293 45.100 0.006 0.000 0.736 221 G HN 0.350 nan 8.290 nan 0.000 0.513 222 R N -2.037 118.467 120.500 0.007 0.000 2.728 222 R HA 0.714 5.054 4.340 -0.000 0.000 0.274 222 R C -0.553 175.757 176.300 0.017 0.000 1.030 222 R CA -1.326 54.782 56.100 0.014 0.000 0.876 222 R CB 0.679 30.986 30.300 0.011 0.000 1.259 222 R HN 0.148 nan 8.270 nan 0.000 0.468 223 L N 0.683 121.925 121.223 0.032 0.000 2.456 223 L HA 0.496 4.836 4.340 -0.000 0.000 0.257 223 L C -1.946 174.908 176.870 -0.026 0.000 1.162 223 L CA -2.263 52.604 54.840 0.046 0.000 0.808 223 L CB 0.622 42.738 42.059 0.095 0.000 1.136 223 L HN 0.459 nan 8.230 nan 0.000 0.466 224 P HA 0.050 nan 4.420 nan 0.000 0.272 224 P C -0.348 176.880 177.300 -0.120 0.000 1.230 224 P CA -0.274 62.748 63.100 -0.130 0.000 0.788 224 P CB 0.575 32.126 31.700 -0.247 0.000 0.949 225 D N -0.093 120.257 120.400 -0.083 0.000 2.224 225 D HA 0.080 4.720 4.640 -0.000 0.000 0.205 225 D C 0.547 176.779 176.300 -0.112 0.000 0.965 225 D CA 1.252 55.205 54.000 -0.077 0.000 0.852 225 D CB 0.246 41.017 40.800 -0.048 0.000 0.947 225 D HN 0.416 nan 8.370 nan 0.000 0.494 226 A N -0.068 122.672 122.820 -0.134 0.000 2.605 226 A HA 0.511 4.831 4.320 -0.000 0.000 0.294 226 A C -1.143 176.338 177.584 -0.171 0.000 1.062 226 A CA -0.742 51.200 52.037 -0.159 0.000 0.682 226 A CB 1.548 20.491 19.000 -0.095 0.000 1.278 226 A HN -0.035 nan 8.150 nan 0.000 0.410 227 V N -0.716 119.082 119.914 -0.193 0.000 2.604 227 V HA 0.917 5.037 4.120 -0.000 0.000 0.305 227 V C -0.762 175.360 176.094 0.047 0.000 1.043 227 V CA -0.691 61.549 62.300 -0.100 0.000 0.888 227 V CB 1.159 32.880 31.823 -0.170 0.000 0.995 227 V HN 0.714 nan 8.190 nan 0.000 0.429 228 I N 3.827 124.461 120.570 0.106 0.000 2.498 228 I HA 0.915 5.085 4.170 -0.000 0.000 0.290 228 I C 0.112 176.308 176.117 0.132 0.000 1.032 228 I CA -0.587 60.795 61.300 0.136 0.000 1.073 228 I CB 1.997 40.066 38.000 0.116 0.000 1.251 228 I HN 1.058 nan 8.210 nan 0.000 0.426 229 A N 4.103 126.995 122.820 0.119 0.000 2.549 229 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 229 A C -0.387 177.180 177.584 -0.030 0.000 1.061 229 A CA -0.739 51.299 52.037 0.002 0.000 0.690 229 A CB 1.078 20.001 19.000 -0.129 0.000 1.287 229 A HN 0.959 nan 8.150 nan 0.000 0.402 230 C N 0.537 119.814 119.300 -0.039 0.000 2.656 230 C HA 0.712 5.172 4.460 -0.000 0.000 0.391 230 C C 0.167 175.083 174.990 -0.122 0.000 1.300 230 C CA -0.433 58.556 59.018 -0.048 0.000 2.302 230 C CB -0.307 27.421 27.740 -0.020 0.000 2.655 230 C HN 0.738 nan 8.230 nan 0.000 0.656 231 V N 4.004 123.847 119.914 -0.119 0.000 2.398 231 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 231 V C 0.840 176.867 176.094 -0.111 0.000 1.014 231 V CA 0.654 62.856 62.300 -0.162 0.000 0.838 231 V CB 0.647 32.362 31.823 -0.180 0.000 1.018 231 V HN 1.283 nan 8.190 nan 0.000 0.432 232 G N 3.230 111.978 108.800 -0.087 0.000 2.724 232 G HA2 0.241 4.201 3.960 -0.000 0.000 0.217 232 G HA3 0.241 4.201 3.960 -0.000 0.000 0.217 232 G C 1.230 176.166 174.900 0.059 0.000 1.251 232 G CA 0.940 46.025 45.100 -0.025 0.000 0.867 232 G HN 0.801 nan 8.290 nan 0.000 0.590 233 G N -1.323 107.460 108.800 -0.028 0.000 2.784 233 G HA2 0.405 4.365 3.960 -0.000 0.000 0.208 233 G HA3 0.405 4.365 3.960 -0.000 0.000 0.208 233 G C 1.037 175.889 174.900 -0.080 0.000 1.120 233 G CA 0.847 45.880 45.100 -0.112 0.000 0.774 233 G HN 1.655 nan 8.290 nan 0.000 0.528 234 G N 0.100 108.846 108.800 -0.090 0.000 2.205 234 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.180 234 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.180 234 G C 1.551 176.492 174.900 0.068 0.000 1.004 234 G CA 1.007 46.087 45.100 -0.033 0.000 0.670 234 G HN 1.131 nan 8.290 nan 0.000 0.496 235 S N 1.592 117.291 115.700 -0.001 0.000 2.345 235 S HA -0.158 4.312 4.470 -0.000 0.000 0.220 235 S C 2.082 176.668 174.600 -0.024 0.000 1.031 235 S CA 2.064 60.287 58.200 0.038 0.000 0.996 235 S CB -0.661 62.599 63.200 0.099 0.000 0.882 235 S HN 1.177 nan 8.310 nan 0.000 0.445 236 N N 2.886 121.451 118.700 -0.225 0.000 2.244 236 N HA 0.042 4.781 4.740 -0.000 0.000 0.183 236 N C 1.739 177.066 175.510 -0.305 0.000 1.016 236 N CA 1.338 54.092 53.050 -0.494 0.000 0.866 236 N CB -0.659 37.150 38.487 -1.129 0.000 0.980 236 N HN 0.525 nan 8.380 nan 0.000 0.430 237 A N 0.478 123.103 122.820 -0.325 0.000 1.873 237 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 237 A C 2.227 179.414 177.584 -0.661 0.000 1.186 237 A CA 1.099 52.789 52.037 -0.578 0.000 0.616 237 A CB -0.800 17.823 19.000 -0.628 0.000 0.823 237 A HN 0.348 nan 8.150 nan 0.000 0.442 238 I N 0.201 120.648 120.570 -0.204 0.000 2.493 238 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 238 I C 2.257 178.358 176.117 -0.026 0.000 1.160 238 I CA 1.236 62.458 61.300 -0.131 0.000 1.445 238 I CB -0.416 37.496 38.000 -0.147 0.000 1.086 238 I HN 0.242 nan 8.210 nan 0.000 0.433 239 G N -0.033 108.754 108.800 -0.021 0.000 2.408 239 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 239 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 239 G C 1.597 176.551 174.900 0.090 0.000 1.150 239 G CA 0.987 46.122 45.100 0.058 0.000 0.776 239 G HN 0.377 nan 8.290 nan 0.000 0.542 240 M N -0.004 119.632 119.600 0.060 0.000 2.156 240 M HA 0.222 4.702 4.480 -0.000 0.000 0.264 240 M C 1.896 178.475 176.300 0.464 0.000 1.067 240 M CA 1.070 56.497 55.300 0.212 0.000 1.131 240 M CB -0.470 32.216 32.600 0.144 0.000 1.368 240 M HN 0.091 nan 8.290 nan 0.000 0.416 241 F N 0.404 120.477 119.950 0.205 0.000 2.325 241 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 241 F C 2.509 178.438 175.800 0.216 0.000 1.090 241 F CA 0.606 58.746 58.000 0.234 0.000 1.392 241 F CB -1.941 37.150 39.000 0.152 0.000 1.053 241 F HN 0.280 nan 8.300 nan 0.000 0.521 242 A N 0.023 123.033 122.820 0.316 0.000 1.883 242 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 242 A C 1.963 179.614 177.584 0.112 0.000 1.186 242 A CA 2.159 54.310 52.037 0.190 0.000 0.624 242 A CB -1.044 18.034 19.000 0.130 0.000 0.822 242 A HN 0.282 nan 8.150 nan 0.000 0.444 243 D N -2.077 118.321 120.400 -0.003 0.000 2.348 243 D HA -0.021 4.618 4.640 -0.000 0.000 0.216 243 D C 0.907 177.048 176.300 -0.266 0.000 0.970 243 D CA 0.722 54.609 54.000 -0.188 0.000 0.889 243 D CB -0.142 40.447 40.800 -0.351 0.000 0.912 243 D HN 0.417 nan 8.370 nan 0.000 0.524 244 F N -0.494 119.501 119.950 0.074 0.000 2.695 244 F HA 0.315 4.842 4.527 -0.000 0.000 0.303 244 F C 1.754 177.567 175.800 0.023 0.000 1.091 244 F CA -0.219 57.804 58.000 0.038 0.000 1.300 244 F CB -0.071 38.945 39.000 0.028 0.000 1.071 244 F HN -0.034 nan 8.300 nan 0.000 0.578 245 I N 0.328 121.009 120.570 0.185 0.000 2.208 245 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 245 I C 1.558 177.733 176.117 0.097 0.000 1.097 245 I CA 1.280 62.656 61.300 0.127 0.000 1.363 245 I CB -0.271 37.810 38.000 0.135 0.000 1.051 245 I HN 0.095 nan 8.210 nan 0.000 0.413 246 N N 0.307 119.062 118.700 0.090 0.000 2.461 246 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 246 N C -0.244 175.307 175.510 0.069 0.000 1.134 246 N CA 0.611 53.703 53.050 0.070 0.000 0.878 246 N CB -0.158 38.364 38.487 0.057 0.000 0.972 246 N HN 0.272 nan 8.380 nan 0.000 0.456 247 D N 0.414 120.872 120.400 0.098 0.000 2.494 247 D HA 0.040 4.679 4.640 -0.000 0.000 0.217 247 D C 1.179 177.519 176.300 0.068 0.000 1.153 247 D CA 0.076 54.137 54.000 0.102 0.000 0.954 247 D CB 0.719 41.631 40.800 0.187 0.000 1.034 247 D HN 0.233 nan 8.370 nan 0.000 0.518 248 T N -1.808 112.770 114.554 0.040 0.000 2.929 248 T HA -0.203 4.147 4.350 -0.000 0.000 0.271 248 T C 1.856 176.554 174.700 -0.002 0.000 1.085 248 T CA 1.159 63.269 62.100 0.016 0.000 1.125 248 T CB -0.028 68.848 68.868 0.013 0.000 0.874 248 T HN 0.245 nan 8.240 nan 0.000 0.494 249 S N 0.365 116.067 115.700 0.003 0.000 2.522 249 S HA 0.169 4.639 4.470 -0.000 0.000 0.227 249 S C 0.632 175.208 174.600 -0.039 0.000 0.986 249 S CA -0.437 57.755 58.200 -0.014 0.000 0.929 249 S CB -0.489 62.709 63.200 -0.003 0.000 0.769 249 S HN 0.364 nan 8.310 nan 0.000 0.529 250 V N 2.647 122.536 119.914 -0.042 0.000 2.385 250 V HA 0.591 4.711 4.120 -0.000 0.000 0.269 250 V C 1.122 177.122 176.094 -0.156 0.000 1.043 250 V CA -0.481 61.750 62.300 -0.115 0.000 0.906 250 V CB 0.437 32.177 31.823 -0.139 0.000 0.995 250 V HN 0.451 nan 8.190 nan 0.000 0.467 251 G N 5.219 113.915 108.800 -0.173 0.000 2.441 251 G HA2 0.459 4.419 3.960 -0.000 0.000 0.243 251 G HA3 0.459 4.419 3.960 -0.000 0.000 0.243 251 G C -0.572 174.142 174.900 -0.311 0.000 1.281 251 G CA -0.411 44.570 45.100 -0.199 0.000 0.854 251 G HN 0.647 nan 8.290 nan 0.000 0.560 252 L N 2.529 123.495 121.223 -0.429 0.000 2.342 252 L HA 0.456 4.795 4.340 -0.000 0.000 0.276 252 L C -0.347 176.121 176.870 -0.669 0.000 0.997 252 L CA -0.437 53.905 54.840 -0.830 0.000 0.838 252 L CB 1.509 42.793 42.059 -1.291 0.000 1.224 252 L HN 0.318 nan 8.230 nan 0.000 0.416 253 I N 2.451 122.803 120.570 -0.362 0.000 2.389 253 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 253 I C 0.494 176.595 176.117 -0.027 0.000 0.999 253 I CA -0.388 60.765 61.300 -0.244 0.000 1.129 253 I CB 2.027 39.953 38.000 -0.124 0.000 1.288 253 I HN 0.602 nan 8.210 nan 0.000 0.444 254 G N 5.351 114.012 108.800 -0.231 0.000 2.388 254 G HA2 0.608 4.568 3.960 -0.000 0.000 0.330 254 G HA3 0.608 4.568 3.960 -0.000 0.000 0.330 254 G C -0.914 173.981 174.900 -0.008 0.000 1.142 254 G CA -0.374 44.722 45.100 -0.008 0.000 0.908 254 G HN 0.330 nan 8.290 nan 0.000 0.473 255 V N 2.536 122.457 119.914 0.012 0.000 2.350 255 V HA 0.300 4.420 4.120 -0.000 0.000 0.285 255 V C 0.042 176.146 176.094 0.018 0.000 1.014 255 V CA -0.758 61.547 62.300 0.008 0.000 0.831 255 V CB 0.898 32.742 31.823 0.035 0.000 1.000 255 V HN 0.792 nan 8.190 nan 0.000 0.433 256 E N 6.264 126.484 120.200 0.032 0.000 2.318 256 E HA 0.357 4.707 4.350 -0.000 0.000 0.265 256 E C -2.472 174.128 176.600 0.001 0.000 1.069 256 E CA -1.966 54.432 56.400 -0.002 0.000 0.893 256 E CB 1.225 30.943 29.700 0.029 0.000 1.076 256 E HN 0.420 nan 8.360 nan 0.000 0.414 257 P HA 0.039 nan 4.420 nan 0.000 0.282 257 P C 0.037 177.382 177.300 0.075 0.000 1.262 257 P CA -0.032 63.030 63.100 -0.063 0.000 0.773 257 P CB 1.082 32.619 31.700 -0.271 0.000 0.879 258 G N 2.378 111.261 108.800 0.138 0.000 3.042 258 G HA2 0.269 4.229 3.960 -0.000 0.000 0.212 258 G HA3 0.269 4.229 3.960 -0.000 0.000 0.212 258 G C 0.959 175.961 174.900 0.170 0.000 1.166 258 G CA 0.497 45.664 45.100 0.113 0.000 0.767 258 G HN 0.802 nan 8.290 nan 0.000 0.546 259 G N 0.768 109.664 108.800 0.159 0.000 2.622 259 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.307 259 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.307 259 G C 0.730 175.747 174.900 0.194 0.000 1.226 259 G CA 0.747 45.959 45.100 0.187 0.000 0.997 259 G HN 0.575 nan 8.290 nan 0.000 0.551 260 H N 1.888 121.138 119.070 0.300 0.000 2.556 260 H HA 0.424 4.980 4.556 -0.000 0.000 0.268 260 H C 1.311 176.693 175.328 0.090 0.000 0.996 260 H CA 0.691 56.819 56.048 0.133 0.000 1.157 260 H CB 0.052 29.825 29.762 0.018 0.000 1.355 260 H HN 1.507 nan 8.280 nan 0.000 0.597 261 G N 0.052 108.970 108.800 0.197 0.000 2.653 261 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.656 261 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.656 261 G C 0.158 175.101 174.900 0.071 0.000 1.419 261 G CA -0.701 44.462 45.100 0.104 0.000 0.862 261 G HN -0.001 nan 8.290 nan 0.000 0.639 262 I N 1.618 122.150 120.570 -0.063 0.000 2.208 262 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 262 I C 2.893 178.978 176.117 -0.054 0.000 1.097 262 I CA 2.369 63.534 61.300 -0.225 0.000 1.363 262 I CB -0.836 36.817 38.000 -0.578 0.000 1.051 262 I HN 0.876 nan 8.210 nan 0.000 0.413 263 E N 1.192 121.368 120.200 -0.040 0.000 2.331 263 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 263 E C 1.717 178.341 176.600 0.039 0.000 1.008 263 E CA 1.833 58.234 56.400 0.001 0.000 0.843 263 E CB -0.996 28.703 29.700 -0.001 0.000 0.761 263 E HN 0.617 nan 8.360 nan 0.000 0.507 264 T N -3.329 111.266 114.554 0.068 0.000 3.067 264 T HA 0.267 4.617 4.350 -0.000 0.000 0.261 264 T C 1.665 176.410 174.700 0.075 0.000 1.110 264 T CA 1.009 63.150 62.100 0.068 0.000 1.113 264 T CB -0.219 68.702 68.868 0.088 0.000 0.917 264 T HN 0.394 nan 8.240 nan 0.000 0.499 265 G N 1.326 110.206 108.800 0.133 0.000 2.184 265 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.264 265 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.264 265 G C -0.050 174.823 174.900 -0.044 0.000 0.975 265 G CA 0.241 45.392 45.100 0.086 0.000 0.642 265 G HN 0.645 nan 8.290 nan 0.000 0.536 266 E N 0.915 121.150 120.200 0.058 0.000 2.136 266 E HA 0.496 4.846 4.350 -0.000 0.000 0.246 266 E C 0.283 177.001 176.600 0.197 0.000 1.017 266 E CA -0.183 56.240 56.400 0.037 0.000 0.883 266 E CB 0.208 29.921 29.700 0.021 0.000 1.199 266 E HN 0.871 nan 8.360 nan 0.000 0.447 267 H N -1.555 117.606 119.070 0.151 0.000 2.947 267 H HA 0.672 5.228 4.556 -0.000 0.000 0.290 267 H C -0.055 175.301 175.328 0.047 0.000 1.430 267 H CA -1.254 54.857 56.048 0.106 0.000 1.189 267 H CB 1.139 30.928 29.762 0.046 0.000 1.875 267 H HN 0.172 nan 8.280 nan 0.000 0.568 268 G N -0.992 107.951 108.800 0.238 0.000 4.849 268 G HA2 0.538 4.498 3.960 -0.000 0.000 0.247 268 G HA3 0.538 4.498 3.960 -0.000 0.000 0.247 268 G C -0.608 174.399 174.900 0.178 0.000 1.128 268 G CA -0.039 45.133 45.100 0.119 0.000 0.864 268 G HN 0.864 nan 8.290 nan 0.000 0.567 269 A N 1.754 124.811 122.820 0.395 0.000 3.218 269 A HA 0.655 4.975 4.320 -0.000 0.000 0.321 269 A C -1.012 176.683 177.584 0.185 0.000 1.012 269 A CA -1.160 50.999 52.037 0.204 0.000 0.948 269 A CB 0.890 19.972 19.000 0.136 0.000 1.050 269 A HN 0.205 nan 8.150 nan 0.000 0.492 270 P HA -0.164 nan 4.420 nan 0.000 0.221 270 P C 1.626 178.919 177.300 -0.012 0.000 1.150 270 P CA 0.516 63.659 63.100 0.072 0.000 0.800 270 P CB 0.263 31.974 31.700 0.019 0.000 0.787 271 L N -0.538 120.639 121.223 -0.077 0.000 2.012 271 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 271 L C 2.190 178.949 176.870 -0.185 0.000 1.073 271 L CA 1.881 56.612 54.840 -0.182 0.000 0.748 271 L CB -0.258 41.605 42.059 -0.327 0.000 0.891 271 L HN -0.165 nan 8.230 nan 0.000 0.431 272 K N -1.720 118.550 120.400 -0.217 0.000 2.354 272 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 272 K C 0.725 176.916 176.600 -0.682 0.000 1.045 272 K CA 0.562 56.589 56.287 -0.433 0.000 1.026 272 K CB 0.305 32.499 32.500 -0.510 0.000 0.866 272 K HN 0.479 nan 8.250 nan 0.000 0.530 273 H N -1.201 117.858 119.070 -0.019 0.000 2.885 273 H HA 0.295 4.851 4.556 -0.000 0.000 0.254 273 H C 0.720 176.101 175.328 0.089 0.000 1.185 273 H CA -0.006 56.044 56.048 0.004 0.000 1.029 273 H CB 1.047 30.731 29.762 -0.130 0.000 1.743 273 H HN 0.074 nan 8.280 nan 0.000 0.632 274 G N 0.394 109.268 108.800 0.122 0.000 3.008 274 G HA2 0.558 4.518 3.960 -0.000 0.000 0.181 274 G HA3 0.558 4.518 3.960 -0.000 0.000 0.181 274 G C -0.672 174.267 174.900 0.065 0.000 1.309 274 G CA -0.673 44.490 45.100 0.105 0.000 1.009 274 G HN 0.118 nan 8.290 nan 0.000 0.584 275 R N -1.190 119.342 120.500 0.053 0.000 2.604 275 R HA 0.496 4.836 4.340 -0.000 0.000 0.281 275 R C -0.986 175.353 176.300 0.066 0.000 1.020 275 R CA -0.576 55.557 56.100 0.056 0.000 0.899 275 R CB 2.272 32.599 30.300 0.045 0.000 1.205 275 R HN 0.348 nan 8.270 nan 0.000 0.450 276 V N 3.181 123.154 119.914 0.097 0.000 2.673 276 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 276 V C 0.926 177.071 176.094 0.084 0.000 1.046 276 V CA 0.971 63.350 62.300 0.132 0.000 1.126 276 V CB 0.940 32.878 31.823 0.192 0.000 0.934 276 V HN 0.969 nan 8.190 nan 0.000 0.487 277 G N 4.040 112.890 108.800 0.082 0.000 2.827 277 G HA2 0.738 4.698 3.960 -0.000 0.000 0.296 277 G HA3 0.738 4.698 3.960 -0.000 0.000 0.296 277 G C -1.434 173.481 174.900 0.024 0.000 1.362 277 G CA -0.810 44.317 45.100 0.044 0.000 0.809 277 G HN 0.545 nan 8.290 nan 0.000 0.522 278 I N 0.801 121.365 120.570 -0.010 0.000 2.439 278 I HA 0.501 4.670 4.170 -0.000 0.000 0.283 278 I C -1.330 174.845 176.117 0.096 0.000 1.023 278 I CA -0.605 60.640 61.300 -0.093 0.000 1.100 278 I CB 1.721 39.516 38.000 -0.341 0.000 1.238 278 I HN 0.560 nan 8.210 nan 0.000 0.445 279 Y N 6.777 127.084 120.300 0.012 0.000 2.641 279 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 279 Y C -0.232 175.813 175.900 0.242 0.000 1.174 279 Y CA -1.450 56.708 58.100 0.096 0.000 1.057 279 Y CB 1.047 39.537 38.460 0.050 0.000 1.322 279 Y HN 0.450 nan 8.280 nan 0.000 0.457 280 F N 3.871 123.176 119.950 -1.075 0.000 3.090 280 F HA -0.123 4.404 4.527 -0.000 0.000 0.282 280 F C 1.003 176.705 175.800 -0.163 0.000 0.923 280 F CA 2.246 59.831 58.000 -0.692 0.000 0.977 280 F CB -0.948 37.662 39.000 -0.650 0.000 0.954 280 F HN 1.561 nan 8.300 nan 0.000 0.695 281 G N 0.505 109.247 108.800 -0.098 0.000 2.176 281 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 281 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 281 G C 0.241 175.234 174.900 0.155 0.000 0.979 281 G CA 0.577 45.674 45.100 -0.006 0.000 0.641 281 G HN 1.464 nan 8.290 nan 0.000 0.530 282 M N -2.125 117.572 119.600 0.162 0.000 2.622 282 M HA 0.763 5.243 4.480 -0.000 0.000 0.276 282 M C -0.888 175.478 176.300 0.109 0.000 1.265 282 M CA -1.193 54.246 55.300 0.232 0.000 0.850 282 M CB 1.827 34.537 32.600 0.183 0.000 1.720 282 M HN -0.016 nan 8.290 nan 0.000 0.465 283 K N 1.591 122.085 120.400 0.158 0.000 2.263 283 K HA 0.824 5.144 4.320 -0.000 0.000 0.272 283 K C -1.591 175.198 176.600 0.315 0.000 1.033 283 K CA -0.140 56.222 56.287 0.125 0.000 0.884 283 K CB 1.181 33.771 32.500 0.151 0.000 1.107 283 K HN 0.872 nan 8.250 nan 0.000 0.460 284 A N 4.917 127.900 122.820 0.270 0.000 2.601 284 A HA 0.501 4.820 4.320 -0.000 0.000 0.291 284 A C -2.964 174.724 177.584 0.174 0.000 1.075 284 A CA -1.396 50.806 52.037 0.275 0.000 0.671 284 A CB 1.252 20.370 19.000 0.196 0.000 1.277 284 A HN 0.524 nan 8.150 nan 0.000 0.417 285 P HA 0.327 nan 4.420 nan 0.000 0.264 285 P C -0.700 176.621 177.300 0.035 0.000 1.193 285 P CA 0.565 63.693 63.100 0.046 0.000 0.763 285 P CB 0.215 31.892 31.700 -0.039 0.000 0.810 286 M N 2.706 122.323 119.600 0.029 0.000 2.572 286 M HA 0.426 4.906 4.480 -0.000 0.000 0.299 286 M C -0.272 176.016 176.300 -0.020 0.000 1.205 286 M CA -0.959 54.338 55.300 -0.004 0.000 0.876 286 M CB 1.794 34.397 32.600 0.005 0.000 1.728 286 M HN 0.197 nan 8.290 nan 0.000 0.458 287 M N 3.041 122.603 119.600 -0.063 0.000 2.146 287 M HA 0.303 4.782 4.480 -0.000 0.000 0.352 287 M C -0.207 176.040 176.300 -0.088 0.000 1.343 287 M CA 0.291 55.551 55.300 -0.067 0.000 1.115 287 M CB -0.324 32.213 32.600 -0.104 0.000 1.657 287 M HN 0.614 nan 8.290 nan 0.000 0.471 288 Q N 1.214 120.978 119.800 -0.060 0.000 2.522 288 Q HA 0.604 4.944 4.340 -0.000 0.000 0.285 288 Q C -0.673 175.299 176.000 -0.046 0.000 0.982 288 Q CA -1.048 54.714 55.803 -0.069 0.000 0.805 288 Q CB 1.035 29.736 28.738 -0.061 0.000 1.457 288 Q HN 0.639 nan 8.270 nan 0.000 0.394 289 T N -1.801 112.723 114.554 -0.050 0.000 2.732 289 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 289 T C 1.252 175.941 174.700 -0.019 0.000 0.993 289 T CA 0.016 62.096 62.100 -0.033 0.000 0.966 289 T CB 0.741 69.588 68.868 -0.036 0.000 1.047 289 T HN 0.808 nan 8.240 nan 0.000 0.527 290 A N 0.069 122.883 122.820 -0.010 0.000 1.972 290 A HA -0.026 4.293 4.320 -0.000 0.000 0.219 290 A C 1.908 179.489 177.584 -0.005 0.000 1.169 290 A CA 1.479 53.515 52.037 -0.003 0.000 0.635 290 A CB -0.906 18.095 19.000 0.001 0.000 0.810 290 A HN 0.843 nan 8.150 nan 0.000 0.446 291 D N -1.565 118.829 120.400 -0.011 0.000 2.340 291 D HA 0.267 4.907 4.640 -0.000 0.000 0.220 291 D C 1.255 177.546 176.300 -0.015 0.000 1.039 291 D CA 1.133 55.127 54.000 -0.011 0.000 0.866 291 D CB 0.167 40.959 40.800 -0.014 0.000 0.913 291 D HN 0.575 nan 8.370 nan 0.000 0.523 292 G N 0.615 109.402 108.800 -0.022 0.000 2.134 292 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 292 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 292 G C 0.075 174.944 174.900 -0.052 0.000 0.993 292 G CA -0.417 44.666 45.100 -0.029 0.000 0.669 292 G HN 0.145 nan 8.290 nan 0.000 0.519 293 Q N 0.225 119.988 119.800 -0.062 0.000 2.235 293 Q HA 0.507 4.846 4.340 -0.000 0.000 0.250 293 Q C 0.825 176.747 176.000 -0.131 0.000 0.909 293 Q CA -0.567 55.183 55.803 -0.089 0.000 0.910 293 Q CB 1.483 30.178 28.738 -0.072 0.000 1.223 293 Q HN 0.336 nan 8.270 nan 0.000 0.432 294 I N 1.781 122.226 120.570 -0.209 0.000 2.575 294 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 294 I C 0.840 176.828 176.117 -0.214 0.000 1.085 294 I CA 0.295 61.428 61.300 -0.278 0.000 1.403 294 I CB 0.213 37.882 38.000 -0.553 0.000 1.409 294 I HN 0.514 nan 8.210 nan 0.000 0.557 295 E N 3.724 123.814 120.200 -0.183 0.000 2.355 295 E HA 0.440 4.790 4.350 -0.000 0.000 0.261 295 E C -0.827 175.687 176.600 -0.143 0.000 0.943 295 E CA -0.867 55.450 56.400 -0.139 0.000 0.806 295 E CB 1.667 31.302 29.700 -0.109 0.000 1.286 295 E HN 0.466 nan 8.360 nan 0.000 0.424 296 E N 0.346 120.482 120.200 -0.107 0.000 2.349 296 E HA 0.277 4.626 4.350 -0.000 0.000 0.262 296 E C -0.781 175.765 176.600 -0.089 0.000 1.088 296 E CA -0.267 56.077 56.400 -0.092 0.000 0.899 296 E CB 1.208 30.878 29.700 -0.049 0.000 1.044 296 E HN 0.124 nan 8.360 nan 0.000 0.420 297 S N 0.813 116.462 115.700 -0.085 0.000 2.554 297 S HA 0.213 4.683 4.470 -0.000 0.000 0.278 297 S C -1.247 173.324 174.600 -0.048 0.000 1.242 297 S CA -0.483 57.671 58.200 -0.076 0.000 1.051 297 S CB 0.334 63.486 63.200 -0.080 0.000 0.986 297 S HN 0.381 nan 8.310 nan 0.000 0.502 298 Y N 2.389 122.627 120.300 -0.103 0.000 2.341 298 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 298 Y C -0.154 175.691 175.900 -0.091 0.000 1.014 298 Y CA -0.280 57.759 58.100 -0.100 0.000 1.111 298 Y CB 1.170 39.556 38.460 -0.123 0.000 1.194 298 Y HN 0.573 nan 8.280 nan 0.000 0.462 299 S N 5.958 120.731 115.700 -1.544 0.000 2.550 299 S HA 0.308 4.777 4.470 -0.000 0.000 0.270 299 S C 0.382 174.388 174.600 -0.990 0.000 1.145 299 S CA -0.762 56.759 58.200 -1.132 0.000 0.852 299 S CB 1.002 63.919 63.200 -0.472 0.000 1.119 299 S HN 0.973 nan 8.310 nan 0.000 0.465 300 I N 2.909 123.213 120.570 -0.443 0.000 2.335 300 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 300 I C 0.870 176.936 176.117 -0.084 0.000 1.129 300 I CA 1.372 62.605 61.300 -0.112 0.000 1.402 300 I CB -0.157 37.857 38.000 0.023 0.000 1.069 300 I HN 0.715 nan 8.210 nan 0.000 0.424 301 S N 0.535 116.193 115.700 -0.070 0.000 2.439 301 S HA 0.463 4.933 4.470 -0.000 0.000 0.282 301 S C 1.022 175.566 174.600 -0.092 0.000 1.170 301 S CA -0.169 58.011 58.200 -0.034 0.000 1.054 301 S CB 1.658 64.883 63.200 0.042 0.000 0.956 301 S HN 0.322 nan 8.310 nan 0.000 0.490 302 A N 3.982 126.774 122.820 -0.047 0.000 1.972 302 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 302 A C 2.005 179.568 177.584 -0.034 0.000 1.169 302 A CA 1.363 53.375 52.037 -0.041 0.000 0.635 302 A CB -1.209 17.791 19.000 0.000 0.000 0.810 302 A HN 1.104 nan 8.150 nan 0.000 0.446 303 G N -1.135 107.652 108.800 -0.021 0.000 2.920 303 G HA2 0.251 4.211 3.960 -0.000 0.000 0.208 303 G HA3 0.251 4.211 3.960 -0.000 0.000 0.208 303 G C 0.879 175.763 174.900 -0.025 0.000 1.159 303 G CA 0.088 45.185 45.100 -0.005 0.000 0.784 303 G HN 0.418 nan 8.290 nan 0.000 0.535 304 L N 1.631 122.808 121.223 -0.077 0.000 2.851 304 L HA 0.177 4.517 4.340 -0.000 0.000 0.237 304 L C 1.098 177.926 176.870 -0.071 0.000 1.257 304 L CA -0.157 54.622 54.840 -0.102 0.000 1.061 304 L CB 0.346 42.267 42.059 -0.230 0.000 1.372 304 L HN 0.178 nan 8.230 nan 0.000 0.493 305 D N -0.623 119.759 120.400 -0.030 0.000 2.349 305 D HA -0.145 4.495 4.640 -0.000 0.000 0.215 305 D C 0.702 177.020 176.300 0.031 0.000 1.016 305 D CA -0.302 53.683 54.000 -0.024 0.000 0.870 305 D CB -0.047 40.739 40.800 -0.023 0.000 0.917 305 D HN 0.094 nan 8.370 nan 0.000 0.524 306 F N 3.277 123.178 119.950 -0.081 0.000 2.571 306 F HA 0.167 4.694 4.527 -0.000 0.000 0.384 306 F C -1.565 174.205 175.800 -0.051 0.000 1.058 306 F CA -2.369 55.585 58.000 -0.076 0.000 1.200 306 F CB 0.944 39.897 39.000 -0.079 0.000 1.077 306 F HN -0.181 nan 8.300 nan 0.000 0.558 307 P HA 0.016 nan 4.420 nan 0.000 0.253 307 P C -0.078 176.983 177.300 -0.398 0.000 1.281 307 P CA 0.506 63.374 63.100 -0.386 0.000 0.792 307 P CB 0.407 31.924 31.700 -0.305 0.000 1.193 308 S N -1.531 113.812 115.700 -0.594 0.000 3.331 308 S HA 0.693 5.163 4.470 -0.000 0.000 0.316 308 S C -1.269 173.413 174.600 0.136 0.000 1.104 308 S CA -0.531 57.553 58.200 -0.194 0.000 0.977 308 S CB 1.206 64.317 63.200 -0.149 0.000 1.370 308 S HN -0.114 nan 8.310 nan 0.000 0.731 309 V N 0.104 120.178 119.914 0.268 0.000 3.167 309 V HA 0.689 4.809 4.120 -0.000 0.000 0.293 309 V C -0.008 176.210 176.094 0.206 0.000 1.379 309 V CA 0.020 62.455 62.300 0.225 0.000 1.019 309 V CB 1.306 33.135 31.823 0.010 0.000 1.115 309 V HN 1.222 nan 8.190 nan 0.000 0.442 310 G N 4.369 113.267 108.800 0.164 0.000 2.380 310 G HA2 0.369 4.329 3.960 -0.000 0.000 0.242 310 G HA3 0.369 4.329 3.960 -0.000 0.000 0.242 310 G C -1.285 173.624 174.900 0.015 0.000 1.298 310 G CA -0.160 45.003 45.100 0.106 0.000 0.878 310 G HN 0.699 nan 8.290 nan 0.000 0.542 311 P HA -0.172 nan 4.420 nan 0.000 0.220 311 P C 1.383 178.597 177.300 -0.143 0.000 1.148 311 P CA 1.010 64.138 63.100 0.046 0.000 0.803 311 P CB 0.286 32.162 31.700 0.293 0.000 0.782 312 Q N -0.956 118.502 119.800 -0.570 0.000 2.170 312 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 312 Q C 2.260 178.082 176.000 -0.296 0.000 0.976 312 Q CA 1.186 56.521 55.803 -0.780 0.000 0.858 312 Q CB -0.270 27.739 28.738 -1.214 0.000 0.907 312 Q HN 0.367 nan 8.270 nan 0.000 0.433 313 H N -0.703 118.275 119.070 -0.153 0.000 2.363 313 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 313 H C 1.963 177.113 175.328 -0.296 0.000 1.074 313 H CA 1.312 57.295 56.048 -0.107 0.000 1.354 313 H CB -0.147 29.497 29.762 -0.197 0.000 1.397 313 H HN 0.418 nan 8.280 nan 0.000 0.516 314 A N 0.834 123.459 122.820 -0.325 0.000 1.940 314 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 314 A C 2.289 179.622 177.584 -0.418 0.000 1.176 314 A CA 1.590 53.217 52.037 -0.683 0.000 0.631 314 A CB -0.915 17.271 19.000 -1.357 0.000 0.814 314 A HN 0.472 nan 8.150 nan 0.000 0.446 315 Y N 0.359 120.575 120.300 -0.140 0.000 2.184 315 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 315 Y C 1.930 177.936 175.900 0.178 0.000 1.129 315 Y CA 1.634 59.887 58.100 0.255 0.000 1.144 315 Y CB -0.409 38.287 38.460 0.394 0.000 0.995 315 Y HN 0.194 nan 8.280 nan 0.000 0.513 316 L N 0.407 121.622 121.223 -0.013 0.000 2.079 316 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 316 L C 2.320 179.205 176.870 0.025 0.000 1.081 316 L CA 1.837 56.657 54.840 -0.032 0.000 0.752 316 L CB -0.742 41.423 42.059 0.177 0.000 0.896 316 L HN 0.316 nan 8.230 nan 0.000 0.433 317 N N -0.451 118.327 118.700 0.129 0.000 2.058 317 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 317 N C 2.049 177.581 175.510 0.038 0.000 1.037 317 N CA 1.708 54.849 53.050 0.152 0.000 0.848 317 N CB -0.158 38.352 38.487 0.037 0.000 1.021 317 N HN 0.131 nan 8.380 nan 0.000 0.422 318 S N -0.140 115.573 115.700 0.022 0.000 2.383 318 S HA -0.115 4.354 4.470 -0.000 0.000 0.229 318 S C 1.794 176.388 174.600 -0.010 0.000 1.030 318 S CA 1.374 59.615 58.200 0.069 0.000 1.002 318 S CB -0.655 62.694 63.200 0.249 0.000 0.829 318 S HN 0.531 nan 8.310 nan 0.000 0.467 319 I N -2.454 118.038 120.570 -0.130 0.000 3.793 319 I HA 0.419 4.589 4.170 -0.000 0.000 0.315 319 I C 1.346 177.420 176.117 -0.071 0.000 1.275 319 I CA 0.485 61.710 61.300 -0.126 0.000 1.214 319 I CB -0.668 37.179 38.000 -0.254 0.000 1.018 319 I HN 0.381 nan 8.210 nan 0.000 0.439 320 G N 2.528 111.300 108.800 -0.047 0.000 2.153 320 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.252 320 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.252 320 G C 0.921 175.793 174.900 -0.045 0.000 0.994 320 G CA 0.659 45.743 45.100 -0.027 0.000 0.698 320 G HN 0.525 nan 8.290 nan 0.000 0.521 321 R N 0.455 120.919 120.500 -0.060 0.000 2.093 321 R HA 0.536 4.875 4.340 -0.000 0.000 0.224 321 R C 1.418 177.651 176.300 -0.111 0.000 1.101 321 R CA 2.156 58.215 56.100 -0.068 0.000 0.979 321 R CB -0.225 30.044 30.300 -0.052 0.000 0.877 321 R HN 1.131 nan 8.270 nan 0.000 0.441 322 A N -0.057 122.711 122.820 -0.086 0.000 2.356 322 A HA 0.569 4.889 4.320 -0.000 0.000 0.323 322 A C -1.463 175.999 177.584 -0.204 0.000 1.119 322 A CA -0.861 51.041 52.037 -0.225 0.000 0.790 322 A CB 1.121 19.991 19.000 -0.216 0.000 1.273 322 A HN 0.274 nan 8.150 nan 0.000 0.452 323 D N 0.294 120.462 120.400 -0.387 0.000 2.248 323 D HA 0.523 5.163 4.640 -0.000 0.000 0.246 323 D C -1.522 174.466 176.300 -0.521 0.000 1.027 323 D CA 0.426 54.265 54.000 -0.269 0.000 0.853 323 D CB 1.504 42.202 40.800 -0.170 0.000 1.243 323 D HN 0.422 nan 8.370 nan 0.000 0.462 324 Y N 0.042 120.309 120.300 -0.055 0.000 2.409 324 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 324 Y C 0.542 176.384 175.900 -0.096 0.000 0.973 324 Y CA -0.849 57.211 58.100 -0.067 0.000 1.064 324 Y CB 1.887 40.314 38.460 -0.055 0.000 1.207 324 Y HN 0.148 nan 8.280 nan 0.000 0.452 325 V N -1.115 118.785 119.914 -0.022 0.000 3.105 325 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 325 V C -0.617 175.476 176.094 -0.002 0.000 1.287 325 V CA -1.034 61.230 62.300 -0.060 0.000 1.066 325 V CB 1.690 33.339 31.823 -0.290 0.000 1.105 325 V HN 0.753 nan 8.190 nan 0.000 0.462 326 S N 0.340 116.062 115.700 0.035 0.000 2.595 326 S HA 0.879 5.349 4.470 -0.000 0.000 0.281 326 S C -1.258 173.405 174.600 0.104 0.000 1.117 326 S CA -0.730 57.515 58.200 0.075 0.000 0.873 326 S CB 2.037 65.285 63.200 0.079 0.000 1.108 326 S HN 0.894 nan 8.310 nan 0.000 0.477 327 I N 2.426 123.091 120.570 0.159 0.000 2.533 327 I HA 0.398 4.567 4.170 -0.000 0.000 0.290 327 I C 0.643 176.857 176.117 0.161 0.000 1.056 327 I CA -0.183 61.211 61.300 0.156 0.000 1.057 327 I CB 2.190 40.289 38.000 0.166 0.000 1.240 327 I HN 1.079 nan 8.210 nan 0.000 0.423 328 T N 0.553 115.158 114.554 0.086 0.000 2.816 328 T HA 0.203 4.553 4.350 -0.000 0.000 0.282 328 T C 0.886 175.608 174.700 0.037 0.000 0.993 328 T CA -0.426 61.730 62.100 0.092 0.000 0.994 328 T CB 1.190 70.109 68.868 0.086 0.000 1.025 328 T HN 0.446 nan 8.240 nan 0.000 0.529 329 D N 0.539 120.994 120.400 0.093 0.000 2.116 329 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 329 D C 1.674 177.977 176.300 0.006 0.000 0.998 329 D CA 1.443 55.478 54.000 0.058 0.000 0.836 329 D CB -0.321 40.568 40.800 0.149 0.000 0.951 329 D HN 0.610 nan 8.370 nan 0.000 0.449 330 D N 0.242 120.668 120.400 0.042 0.000 2.183 330 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 330 D C 1.943 178.240 176.300 -0.004 0.000 0.969 330 D CA 0.570 54.584 54.000 0.024 0.000 0.842 330 D CB -0.157 40.668 40.800 0.041 0.000 0.957 330 D HN 0.381 nan 8.370 nan 0.000 0.484 331 E N 0.534 120.725 120.200 -0.015 0.000 2.106 331 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 331 E C 2.062 178.617 176.600 -0.074 0.000 0.984 331 E CA 0.948 57.332 56.400 -0.027 0.000 0.806 331 E CB 0.011 29.704 29.700 -0.010 0.000 0.750 331 E HN 0.178 nan 8.360 nan 0.000 0.458 332 A N 1.021 123.728 122.820 -0.189 0.000 1.898 332 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 332 A C 2.169 179.707 177.584 -0.077 0.000 1.181 332 A CA 0.941 52.810 52.037 -0.280 0.000 0.620 332 A CB -0.580 17.970 19.000 -0.750 0.000 0.819 332 A HN 0.125 nan 8.150 nan 0.000 0.442 333 L N -0.552 120.635 121.223 -0.061 0.000 2.046 333 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 333 L C 2.753 179.671 176.870 0.080 0.000 1.077 333 L CA 1.654 56.491 54.840 -0.006 0.000 0.747 333 L CB -0.433 41.608 42.059 -0.030 0.000 0.896 333 L HN 0.492 nan 8.230 nan 0.000 0.432 334 E N 0.666 120.895 120.200 0.048 0.000 2.077 334 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 334 E C 2.141 178.791 176.600 0.083 0.000 0.989 334 E CA 1.521 57.958 56.400 0.062 0.000 0.800 334 E CB 0.076 29.797 29.700 0.034 0.000 0.746 334 E HN 0.447 nan 8.360 nan 0.000 0.452 335 A N 0.491 123.352 122.820 0.068 0.000 1.930 335 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 335 A C 2.093 179.743 177.584 0.111 0.000 1.175 335 A CA 1.214 53.291 52.037 0.067 0.000 0.627 335 A CB -0.916 18.109 19.000 0.042 0.000 0.815 335 A HN 0.423 nan 8.150 nan 0.000 0.443 336 F N 0.893 120.839 119.950 -0.007 0.000 2.069 336 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 336 F C 2.167 177.973 175.800 0.011 0.000 1.113 336 F CA 2.284 60.286 58.000 0.004 0.000 1.214 336 F CB -0.171 38.830 39.000 0.001 0.000 0.978 336 F HN 0.125 nan 8.300 nan 0.000 0.474 337 K N -0.593 119.990 120.400 0.304 0.000 2.057 337 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 337 K C 2.020 178.655 176.600 0.057 0.000 1.049 337 K CA 1.953 58.341 56.287 0.168 0.000 0.931 337 K CB -0.628 31.968 32.500 0.161 0.000 0.714 337 K HN 0.252 nan 8.250 nan 0.000 0.440 338 T N 1.718 116.323 114.554 0.085 0.000 2.708 338 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 338 T C 1.744 176.513 174.700 0.114 0.000 1.037 338 T CA 0.958 63.145 62.100 0.145 0.000 1.146 338 T CB -0.189 68.741 68.868 0.102 0.000 0.865 338 T HN 0.061 nan 8.240 nan 0.000 0.435 339 L N 0.738 121.963 121.223 0.004 0.000 2.046 339 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 339 L C 2.558 179.370 176.870 -0.097 0.000 1.077 339 L CA 1.553 56.366 54.840 -0.046 0.000 0.747 339 L CB -0.739 41.263 42.059 -0.095 0.000 0.896 339 L HN 0.341 nan 8.230 nan 0.000 0.432 340 C N -0.931 118.260 119.300 -0.183 0.000 2.432 340 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 340 C C 2.901 177.816 174.990 -0.126 0.000 1.249 340 C CA 1.122 60.023 59.018 -0.196 0.000 1.725 340 C CB -0.967 26.631 27.740 -0.236 0.000 2.028 340 C HN 0.579 nan 8.230 nan 0.000 0.477 341 R N 0.100 120.524 120.500 -0.125 0.000 2.119 341 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 341 R C 1.576 177.697 176.300 -0.297 0.000 1.088 341 R CA 1.649 57.615 56.100 -0.223 0.000 0.984 341 R CB -0.607 29.514 30.300 -0.298 0.000 0.884 341 R HN 0.690 nan 8.270 nan 0.000 0.447 342 H N -0.939 118.101 119.070 -0.051 0.000 2.654 342 H HA 0.295 4.850 4.556 -0.000 0.000 0.264 342 H C 0.523 175.820 175.328 -0.051 0.000 0.954 342 H CA 0.662 56.682 56.048 -0.046 0.000 1.199 342 H CB 0.794 30.530 29.762 -0.043 0.000 1.446 342 H HN 0.139 nan 8.280 nan 0.000 0.516 343 E N -0.640 119.579 120.200 0.032 0.000 2.676 343 E HA 0.171 4.521 4.350 -0.000 0.000 0.225 343 E C 0.967 177.547 176.600 -0.033 0.000 0.944 343 E CA 0.534 56.932 56.400 -0.004 0.000 1.156 343 E CB 1.238 30.931 29.700 -0.012 0.000 1.117 343 E HN 0.417 nan 8.360 nan 0.000 0.523 344 G N 2.354 111.122 108.800 -0.053 0.000 2.225 344 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 344 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 344 G C 0.198 175.057 174.900 -0.069 0.000 1.024 344 G CA 0.615 45.677 45.100 -0.063 0.000 0.784 344 G HN 0.251 nan 8.290 nan 0.000 0.507 345 I N 0.266 120.783 120.570 -0.088 0.000 2.465 345 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 345 I C 0.431 176.446 176.117 -0.170 0.000 1.014 345 I CA -1.126 60.116 61.300 -0.096 0.000 1.093 345 I CB 1.823 39.783 38.000 -0.066 0.000 1.267 345 I HN -0.077 nan 8.210 nan 0.000 0.431 346 I N 8.179 128.642 120.570 -0.178 0.000 2.291 346 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 346 I C -2.208 173.779 176.117 -0.217 0.000 1.050 346 I CA -1.649 59.465 61.300 -0.310 0.000 1.245 346 I CB 0.843 38.724 38.000 -0.197 0.000 1.405 346 I HN 0.232 nan 8.210 nan 0.000 0.478 347 P HA 0.293 nan 4.420 nan 0.000 0.287 347 P C -0.544 176.845 177.300 0.148 0.000 1.270 347 P CA -0.475 62.602 63.100 -0.038 0.000 0.844 347 P CB 1.518 33.199 31.700 -0.031 0.000 1.068 348 A N 2.685 125.600 122.820 0.157 0.000 2.520 348 A HA 0.061 4.381 4.320 -0.000 0.000 0.235 348 A C 1.669 179.406 177.584 0.256 0.000 1.065 348 A CA -0.135 52.024 52.037 0.203 0.000 0.764 348 A CB -0.690 18.393 19.000 0.139 0.000 1.002 348 A HN 0.646 nan 8.150 nan 0.000 0.502 349 L N 0.790 122.153 121.223 0.233 0.000 2.191 349 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 349 L C 2.273 179.303 176.870 0.267 0.000 1.103 349 L CA 1.468 56.430 54.840 0.204 0.000 0.769 349 L CB -0.432 41.672 42.059 0.075 0.000 0.908 349 L HN 0.858 nan 8.230 nan 0.000 0.438 350 E N -0.130 120.181 120.200 0.186 0.000 2.017 350 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 350 E C 2.298 179.013 176.600 0.192 0.000 0.997 350 E CA 1.736 58.218 56.400 0.138 0.000 0.804 350 E CB -0.260 29.479 29.700 0.065 0.000 0.757 350 E HN 0.271 nan 8.360 nan 0.000 0.448 351 S N 0.481 116.271 115.700 0.150 0.000 2.399 351 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 351 S C 2.036 176.724 174.600 0.146 0.000 1.022 351 S CA 1.041 59.313 58.200 0.120 0.000 0.983 351 S CB -0.300 62.958 63.200 0.096 0.000 0.803 351 S HN 0.125 nan 8.310 nan 0.000 0.480 352 S N 0.961 116.769 115.700 0.181 0.000 2.420 352 S HA -0.158 4.312 4.470 -0.000 0.000 0.237 352 S C 1.511 176.164 174.600 0.088 0.000 1.023 352 S CA 1.258 59.542 58.200 0.141 0.000 0.991 352 S CB -0.368 62.937 63.200 0.176 0.000 0.792 352 S HN 0.609 nan 8.310 nan 0.000 0.488 353 H N 1.334 120.445 119.070 0.068 0.000 2.357 353 H HA 0.148 4.704 4.556 -0.000 0.000 0.301 353 H C 2.357 177.730 175.328 0.075 0.000 1.082 353 H CA 1.317 57.401 56.048 0.061 0.000 1.342 353 H CB -0.483 29.300 29.762 0.036 0.000 1.389 353 H HN 0.410 nan 8.280 nan 0.000 0.511 354 A N 0.632 123.562 122.820 0.183 0.000 1.877 354 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 354 A C 2.267 179.925 177.584 0.122 0.000 1.186 354 A CA 1.545 53.664 52.037 0.137 0.000 0.620 354 A CB -0.796 18.258 19.000 0.090 0.000 0.822 354 A HN 0.350 nan 8.150 nan 0.000 0.443 355 L N -0.158 121.120 121.223 0.092 0.000 2.046 355 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 355 L C 2.627 179.524 176.870 0.046 0.000 1.077 355 L CA 2.190 57.065 54.840 0.059 0.000 0.747 355 L CB -0.814 41.272 42.059 0.045 0.000 0.896 355 L HN 0.343 nan 8.230 nan 0.000 0.432 356 A N -1.255 121.598 122.820 0.054 0.000 1.908 356 A HA -0.325 3.994 4.320 -0.000 0.000 0.218 356 A C 2.300 179.910 177.584 0.044 0.000 1.181 356 A CA 1.961 54.017 52.037 0.032 0.000 0.627 356 A CB -1.082 17.924 19.000 0.010 0.000 0.818 356 A HN 0.734 nan 8.150 nan 0.000 0.445 357 H N -0.267 118.816 119.070 0.021 0.000 2.357 357 H HA 0.120 4.675 4.556 -0.000 0.000 0.301 357 H C 2.184 177.516 175.328 0.006 0.000 1.082 357 H CA 1.670 57.729 56.048 0.019 0.000 1.342 357 H CB -0.263 29.517 29.762 0.030 0.000 1.389 357 H HN 0.387 nan 8.280 nan 0.000 0.511 358 A N 0.714 123.513 122.820 -0.035 0.000 1.908 358 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 358 A C 2.485 180.000 177.584 -0.115 0.000 1.181 358 A CA 1.685 53.675 52.037 -0.078 0.000 0.627 358 A CB -0.969 18.029 19.000 -0.004 0.000 0.818 358 A HN 0.491 nan 8.150 nan 0.000 0.445 359 L N -0.786 120.388 121.223 -0.083 0.000 2.131 359 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 359 L C 2.635 179.440 176.870 -0.108 0.000 1.092 359 L CA 1.882 56.674 54.840 -0.081 0.000 0.759 359 L CB -0.415 41.613 42.059 -0.052 0.000 0.903 359 L HN 0.501 nan 8.230 nan 0.000 0.435 360 K N 0.476 120.785 120.400 -0.152 0.000 2.057 360 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 360 K C 2.196 178.680 176.600 -0.193 0.000 1.050 360 K CA 1.229 57.418 56.287 -0.162 0.000 0.935 360 K CB -0.024 32.367 32.500 -0.182 0.000 0.715 360 K HN 0.172 nan 8.250 nan 0.000 0.439 361 M N 0.529 119.958 119.600 -0.285 0.000 2.108 361 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 361 M C 2.431 178.662 176.300 -0.116 0.000 1.066 361 M CA 1.768 56.947 55.300 -0.202 0.000 1.107 361 M CB -0.241 32.241 32.600 -0.197 0.000 1.356 361 M HN 0.330 nan 8.290 nan 0.000 0.406 362 M N 0.091 119.628 119.600 -0.106 0.000 2.077 362 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 362 M C 2.135 178.394 176.300 -0.068 0.000 1.070 362 M CA 1.848 57.102 55.300 -0.077 0.000 1.125 362 M CB -0.096 32.460 32.600 -0.074 0.000 1.339 362 M HN 0.064 nan 8.290 nan 0.000 0.409 363 R N 0.020 120.477 120.500 -0.072 0.000 2.092 363 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 363 R C 2.008 178.280 176.300 -0.048 0.000 1.119 363 R CA 1.651 57.717 56.100 -0.057 0.000 0.970 363 R CB -0.246 30.021 30.300 -0.054 0.000 0.864 363 R HN 0.561 nan 8.270 nan 0.000 0.440 364 E N 0.367 120.535 120.200 -0.054 0.000 2.152 364 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 364 E C 0.122 176.702 176.600 -0.034 0.000 0.983 364 E CA 0.823 57.199 56.400 -0.040 0.000 0.818 364 E CB 0.297 29.971 29.700 -0.043 0.000 0.758 364 E HN 0.372 nan 8.360 nan 0.000 0.467 365 Q N 0.011 119.787 119.800 -0.039 0.000 3.300 365 Q HA 0.140 4.480 4.340 -0.000 0.000 0.271 365 Q C -2.210 173.770 176.000 -0.034 0.000 0.926 365 Q CA -1.261 54.523 55.803 -0.031 0.000 0.788 365 Q CB 1.441 30.162 28.738 -0.029 0.000 1.385 365 Q HN 0.056 nan 8.270 nan 0.000 0.424 366 P HA -0.111 nan 4.420 nan 0.000 0.226 366 P C 0.318 177.600 177.300 -0.029 0.000 1.153 366 P CA 0.980 64.059 63.100 -0.035 0.000 0.777 366 P CB 0.553 32.232 31.700 -0.034 0.000 0.794 367 E N -0.491 119.695 120.200 -0.024 0.000 2.476 367 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 367 E C 0.586 177.174 176.600 -0.019 0.000 1.029 367 E CA -0.041 56.347 56.400 -0.020 0.000 0.896 367 E CB -0.157 29.533 29.700 -0.017 0.000 1.012 367 E HN 0.193 nan 8.360 nan 0.000 0.475 368 K N 1.512 121.899 120.400 -0.022 0.000 2.297 368 K HA 0.080 4.399 4.320 -0.000 0.000 0.286 368 K C -0.296 176.292 176.600 -0.020 0.000 1.053 368 K CA -0.242 56.033 56.287 -0.020 0.000 0.940 368 K CB 0.595 33.081 32.500 -0.024 0.000 1.019 368 K HN -0.055 nan 8.250 nan 0.000 0.475 369 E N 4.477 124.668 120.200 -0.015 0.000 2.257 369 E HA -0.015 4.335 4.350 -0.000 0.000 0.278 369 E C -1.207 175.385 176.600 -0.013 0.000 1.049 369 E CA -0.114 56.279 56.400 -0.012 0.000 0.876 369 E CB 0.570 30.265 29.700 -0.008 0.000 1.035 369 E HN 0.605 nan 8.360 nan 0.000 0.419 370 Q N 3.574 123.367 119.800 -0.012 0.000 2.352 370 Q HA 0.358 4.698 4.340 -0.000 0.000 0.270 370 Q C -1.767 174.233 176.000 -0.000 0.000 1.006 370 Q CA -1.018 54.778 55.803 -0.012 0.000 0.880 370 Q CB 1.116 29.841 28.738 -0.022 0.000 1.392 370 Q HN 0.426 nan 8.270 nan 0.000 0.401 371 L N 3.625 124.851 121.223 0.006 0.000 2.276 371 L HA 0.555 4.895 4.340 -0.000 0.000 0.286 371 L C -1.806 175.076 176.870 0.020 0.000 1.024 371 L CA -0.417 54.445 54.840 0.037 0.000 0.826 371 L CB 1.101 43.182 42.059 0.037 0.000 1.211 371 L HN 0.742 nan 8.230 nan 0.000 0.422 372 L N 5.579 126.830 121.223 0.046 0.000 2.346 372 L HA 0.712 5.051 4.340 -0.000 0.000 0.274 372 L C -0.854 176.059 176.870 0.072 0.000 1.007 372 L CA -1.056 53.798 54.840 0.024 0.000 0.818 372 L CB 2.197 44.264 42.059 0.013 0.000 1.284 372 L HN 0.229 nan 8.230 nan 0.000 0.424 373 V N 3.111 123.043 119.914 0.029 0.000 2.487 373 V HA 0.429 4.548 4.120 -0.000 0.000 0.298 373 V C -0.130 175.999 176.094 0.058 0.000 1.028 373 V CA -0.663 61.677 62.300 0.066 0.000 0.860 373 V CB 2.363 34.200 31.823 0.023 0.000 0.991 373 V HN 0.416 nan 8.190 nan 0.000 0.427 374 V N 3.662 123.621 119.914 0.075 0.000 2.435 374 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 374 V C 0.167 176.302 176.094 0.068 0.000 1.030 374 V CA -0.724 61.617 62.300 0.068 0.000 0.881 374 V CB 1.904 33.763 31.823 0.060 0.000 0.983 374 V HN 0.906 nan 8.190 nan 0.000 0.445 375 N N 3.842 122.577 118.700 0.057 0.000 2.405 375 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 375 N C -0.665 174.862 175.510 0.029 0.000 1.152 375 N CA -0.212 52.861 53.050 0.038 0.000 0.948 375 N CB 0.668 39.155 38.487 0.001 0.000 1.111 375 N HN 0.553 nan 8.380 nan 0.000 0.485 376 L N 3.789 125.037 121.223 0.042 0.000 2.375 376 L HA 0.188 4.527 4.340 -0.000 0.000 0.276 376 L C 1.398 178.297 176.870 0.049 0.000 1.162 376 L CA 0.143 55.009 54.840 0.044 0.000 0.991 376 L CB -0.271 41.814 42.059 0.043 0.000 1.315 376 L HN 0.690 nan 8.230 nan 0.000 0.431 377 S N 1.404 117.127 115.700 0.037 0.000 2.419 377 S HA 0.184 4.654 4.470 -0.000 0.000 0.233 377 S C 0.881 175.575 174.600 0.157 0.000 1.016 377 S CA 0.426 58.659 58.200 0.054 0.000 0.974 377 S CB -0.237 62.925 63.200 -0.064 0.000 0.786 377 S HN 0.665 nan 8.310 nan 0.000 0.492 378 G N 0.700 109.568 108.800 0.114 0.000 2.608 378 G HA2 0.568 4.528 3.960 -0.000 0.000 0.291 378 G HA3 0.568 4.528 3.960 -0.000 0.000 0.291 378 G C -1.354 173.593 174.900 0.077 0.000 1.425 378 G CA -1.322 43.840 45.100 0.104 0.000 0.787 378 G HN 0.495 nan 8.290 nan 0.000 0.484 379 R N -1.215 119.321 120.500 0.061 0.000 2.528 379 R HA 0.666 5.005 4.340 -0.000 0.000 0.271 379 R C 0.626 176.974 176.300 0.080 0.000 1.056 379 R CA -0.076 56.053 56.100 0.048 0.000 1.117 379 R CB 1.483 31.799 30.300 0.025 0.000 1.085 379 R HN 0.692 nan 8.270 nan 0.000 0.530 380 G N 0.221 109.076 108.800 0.093 0.000 3.575 380 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.273 380 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.273 380 G C 0.182 175.186 174.900 0.174 0.000 1.053 380 G CA -0.311 44.910 45.100 0.202 0.000 0.803 380 G HN 0.686 nan 8.290 nan 0.000 0.528 381 D N 1.993 122.440 120.400 0.078 0.000 2.182 381 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 381 D C 2.454 178.766 176.300 0.019 0.000 0.986 381 D CA 1.092 55.110 54.000 0.031 0.000 0.847 381 D CB 0.124 40.928 40.800 0.007 0.000 0.942 381 D HN 0.608 nan 8.370 nan 0.000 0.467 382 K N 0.505 120.943 120.400 0.064 0.000 2.280 382 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 382 K C 0.730 177.391 176.600 0.102 0.000 1.047 382 K CA 1.113 57.456 56.287 0.093 0.000 0.942 382 K CB 0.144 32.702 32.500 0.097 0.000 0.739 382 K HN -0.029 nan 8.250 nan 0.000 0.457 383 D N 1.467 121.917 120.400 0.084 0.000 2.349 383 D HA 0.062 4.701 4.640 -0.000 0.000 0.214 383 D C 1.836 178.110 176.300 -0.044 0.000 1.063 383 D CA 0.204 54.223 54.000 0.032 0.000 0.847 383 D CB 0.186 40.985 40.800 -0.000 0.000 0.933 383 D HN 0.457 nan 8.370 nan 0.000 0.513 384 I N -2.258 118.270 120.570 -0.070 0.000 2.315 384 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 384 I C 1.827 177.875 176.117 -0.115 0.000 1.117 384 I CA 1.037 62.271 61.300 -0.111 0.000 1.404 384 I CB -0.581 37.316 38.000 -0.171 0.000 1.071 384 I HN -0.274 nan 8.210 nan 0.000 0.419 385 F N 2.380 122.358 119.950 0.047 0.000 2.102 385 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 385 F C 2.807 178.641 175.800 0.057 0.000 1.105 385 F CA 1.990 60.020 58.000 0.050 0.000 1.239 385 F CB -1.597 37.417 39.000 0.024 0.000 0.991 385 F HN 0.020 nan 8.300 nan 0.000 0.474 386 T N 0.014 114.699 114.554 0.218 0.000 2.665 386 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 386 T C 2.253 176.964 174.700 0.019 0.000 1.035 386 T CA 1.708 63.864 62.100 0.093 0.000 1.151 386 T CB -0.643 68.243 68.868 0.030 0.000 0.862 386 T HN 0.040 nan 8.240 nan 0.000 0.438 387 V N 1.031 120.900 119.914 -0.075 0.000 2.358 387 V HA -0.171 3.948 4.120 -0.000 0.000 0.246 387 V C 2.369 178.458 176.094 -0.010 0.000 1.047 387 V CA 1.616 63.829 62.300 -0.145 0.000 1.035 387 V CB -0.719 30.871 31.823 -0.388 0.000 0.658 387 V HN 0.621 nan 8.190 nan 0.000 0.452 388 H N 0.654 119.718 119.070 -0.011 0.000 2.319 388 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 388 H C 2.079 177.431 175.328 0.039 0.000 1.092 388 H CA 2.228 58.293 56.048 0.029 0.000 1.302 388 H CB -0.078 29.718 29.762 0.056 0.000 1.373 388 H HN 0.410 nan 8.280 nan 0.000 0.497 389 D N 0.456 120.950 120.400 0.157 0.000 2.117 389 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 389 D C 2.551 178.852 176.300 0.001 0.000 0.987 389 D CA 0.912 54.969 54.000 0.094 0.000 0.829 389 D CB -0.347 40.531 40.800 0.129 0.000 0.961 389 D HN 0.432 nan 8.370 nan 0.000 0.460 390 I N 0.585 121.154 120.570 -0.003 0.000 2.142 390 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 390 I C 1.381 177.469 176.117 -0.047 0.000 1.078 390 I CA 0.611 61.902 61.300 -0.015 0.000 1.343 390 I CB -0.131 37.861 38.000 -0.012 0.000 1.046 390 I HN -0.064 nan 8.210 nan 0.000 0.405 391 L N 0.000 121.174 121.223 -0.082 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 391 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502