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 1oh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNPLIIKLG GVLLDSEEAL ERLFSALVNY RESHQRPLVI VHGGGCVVDE DATA SEQUENCE LMKGLNLPVK KKNGLRVTPA DQIDIITGAL AGTANKTLLA WAKKHQIAAV DATA SEQUENCE GLFLGDGDSV KVTQLDEELG HVGLAQPGSP KLINSLLENG YLPVVSSIGV DATA SEQUENCE TDEGQLMNVN ADQAATALAA TLGADLILLS DVSGILDGKG QRIAEMTAAK DATA SEQUENCE AEQLIEQGII TDGMIVKVNA ALDAARTLGR PVDIASWRHA EQLPALFNGM DATA SEQUENCE PMGTRILA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 M N 2.174 121.787 119.600 0.022 0.000 2.184 2 M HA 0.211 4.689 4.480 -0.003 0.000 0.296 2 M C 0.140 176.458 176.300 0.029 0.000 1.165 2 M CA -0.048 55.268 55.300 0.027 0.000 1.175 2 M CB 0.047 32.668 32.600 0.035 0.000 1.392 2 M HN 0.511 nan 8.290 nan 0.000 0.457 3 N N 1.781 120.498 118.700 0.029 0.000 2.483 3 N HA 0.225 4.964 4.740 -0.003 0.000 0.264 3 N C -2.434 173.095 175.510 0.031 0.000 1.197 3 N CA -0.869 52.196 53.050 0.025 0.000 0.927 3 N CB 0.040 38.540 38.487 0.022 0.000 1.065 3 N HN 0.259 nan 8.380 nan 0.000 0.461 4 P HA 0.122 nan 4.420 nan 0.000 0.274 4 P C -0.437 176.869 177.300 0.011 0.000 1.260 4 P CA -0.451 62.663 63.100 0.024 0.000 0.793 4 P CB 0.601 32.310 31.700 0.014 0.000 1.048 5 L N 1.088 122.307 121.223 -0.007 0.000 2.349 5 L HA 0.493 4.832 4.340 -0.003 0.000 0.278 5 L C -1.152 175.660 176.870 -0.096 0.000 0.996 5 L CA -0.315 54.493 54.840 -0.053 0.000 0.825 5 L CB 0.557 42.563 42.059 -0.088 0.000 1.243 5 L HN 0.196 nan 8.230 nan 0.000 0.412 6 I N 6.283 126.801 120.570 -0.086 0.000 2.315 6 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 6 I C -0.376 175.665 176.117 -0.126 0.000 1.006 6 I CA -0.244 61.001 61.300 -0.092 0.000 1.265 6 I CB 1.137 39.103 38.000 -0.057 0.000 1.387 6 I HN 0.518 nan 8.210 nan 0.000 0.475 7 I N 7.199 127.668 120.570 -0.169 0.000 2.328 7 I HA 0.264 4.432 4.170 -0.003 0.000 0.287 7 I C 0.089 176.143 176.117 -0.106 0.000 1.012 7 I CA -0.711 60.476 61.300 -0.188 0.000 1.195 7 I CB 1.150 38.931 38.000 -0.365 0.000 1.350 7 I HN 0.450 nan 8.210 nan 0.000 0.464 8 K N 8.299 128.668 120.400 -0.051 0.000 2.227 8 K HA 0.524 4.842 4.320 -0.003 0.000 0.280 8 K C -1.266 175.341 176.600 0.011 0.000 1.041 8 K CA -0.396 55.882 56.287 -0.015 0.000 0.905 8 K CB 1.021 33.517 32.500 -0.006 0.000 1.068 8 K HN 0.600 nan 8.250 nan 0.000 0.470 9 L N 3.016 124.247 121.223 0.014 0.000 2.322 9 L HA 0.652 4.991 4.340 -0.003 0.000 0.281 9 L C 0.564 177.443 176.870 0.015 0.000 1.014 9 L CA -0.794 54.042 54.840 -0.005 0.000 0.815 9 L CB 2.012 44.028 42.059 -0.072 0.000 1.247 9 L HN 0.833 nan 8.230 nan 0.000 0.421 10 G N 0.455 109.265 108.800 0.016 0.000 2.663 10 G HA2 0.702 4.660 3.960 -0.003 0.000 0.299 10 G HA3 0.702 4.660 3.960 -0.003 0.000 0.299 10 G C -0.524 174.423 174.900 0.079 0.000 1.372 10 G CA -0.097 45.028 45.100 0.041 0.000 0.781 10 G HN 0.967 nan 8.290 nan 0.000 0.491 11 G N -2.108 106.753 108.800 0.102 0.000 2.615 11 G HA2 0.149 4.107 3.960 -0.003 0.000 0.218 11 G HA3 0.149 4.107 3.960 -0.003 0.000 0.218 11 G C 1.035 175.987 174.900 0.086 0.000 1.339 11 G CA 0.720 45.928 45.100 0.180 0.000 0.884 11 G HN 2.103 nan 8.290 nan 0.000 0.559 12 V N -0.952 119.073 119.914 0.186 0.000 3.510 12 V HA 0.315 4.434 4.120 -0.003 0.000 0.270 12 V C 2.630 178.640 176.094 -0.140 0.000 1.201 12 V CA 2.024 64.372 62.300 0.080 0.000 1.166 12 V CB -0.322 31.600 31.823 0.165 0.000 0.825 12 V HN 1.727 nan 8.190 nan 0.000 0.484 13 L N 1.182 122.060 121.223 -0.575 0.000 1.997 13 L HA -0.183 4.155 4.340 -0.003 0.000 0.216 13 L C 2.224 178.683 176.870 -0.686 0.000 1.074 13 L CA 2.356 56.344 54.840 -1.418 0.000 0.763 13 L CB -0.729 40.007 42.059 -2.205 0.000 0.890 13 L HN 0.373 nan 8.230 nan 0.000 0.434 14 L N -0.480 120.468 121.223 -0.459 0.000 2.450 14 L HA -0.185 4.153 4.340 -0.003 0.000 0.225 14 L C 0.976 177.727 176.870 -0.198 0.000 1.145 14 L CA 1.049 55.715 54.840 -0.291 0.000 0.801 14 L CB -0.925 41.024 42.059 -0.183 0.000 0.924 14 L HN 0.408 nan 8.230 nan 0.000 0.447 15 D N -0.670 119.627 120.400 -0.172 0.000 2.501 15 D HA 0.095 4.733 4.640 -0.003 0.000 0.226 15 D C 0.290 176.548 176.300 -0.070 0.000 1.198 15 D CA 0.263 54.213 54.000 -0.083 0.000 0.830 15 D CB 0.912 41.691 40.800 -0.036 0.000 1.014 15 D HN 0.018 nan 8.370 nan 0.000 0.496 16 S N 0.825 116.441 115.700 -0.140 0.000 2.707 16 S HA 0.134 4.602 4.470 -0.003 0.000 0.312 16 S C 1.110 175.630 174.600 -0.134 0.000 1.116 16 S CA -0.548 57.598 58.200 -0.090 0.000 1.078 16 S CB 1.212 64.375 63.200 -0.062 0.000 0.997 16 S HN -0.134 nan 8.310 nan 0.000 0.477 17 E N 3.191 123.382 120.200 -0.014 0.000 2.077 17 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 17 E C 1.541 178.150 176.600 0.014 0.000 0.989 17 E CA 1.161 57.606 56.400 0.074 0.000 0.800 17 E CB -0.098 29.750 29.700 0.246 0.000 0.746 17 E HN 0.900 nan 8.360 nan 0.000 0.452 18 E N 0.602 120.829 120.200 0.044 0.000 2.077 18 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 18 E C 2.009 178.618 176.600 0.016 0.000 0.989 18 E CA 1.011 57.449 56.400 0.063 0.000 0.800 18 E CB -0.004 29.741 29.700 0.075 0.000 0.746 18 E HN 0.179 nan 8.360 nan 0.000 0.452 19 A N 0.905 123.712 122.820 -0.021 0.000 1.898 19 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 19 A C 2.184 179.671 177.584 -0.162 0.000 1.181 19 A CA 0.997 53.025 52.037 -0.015 0.000 0.620 19 A CB -0.594 18.410 19.000 0.008 0.000 0.819 19 A HN 0.291 nan 8.150 nan 0.000 0.442 20 L N -0.885 120.102 121.223 -0.392 0.000 2.046 20 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 20 L C 2.679 179.309 176.870 -0.400 0.000 1.077 20 L CA 1.737 56.188 54.840 -0.647 0.000 0.747 20 L CB -0.422 40.708 42.059 -1.548 0.000 0.896 20 L HN 0.490 nan 8.230 nan 0.000 0.432 21 E N 0.321 120.370 120.200 -0.252 0.000 2.051 21 E HA -0.207 4.142 4.350 -0.003 0.000 0.192 21 E C 2.280 178.990 176.600 0.184 0.000 0.991 21 E CA 1.276 57.813 56.400 0.228 0.000 0.799 21 E CB 0.059 29.976 29.700 0.362 0.000 0.748 21 E HN 0.097 nan 8.360 nan 0.000 0.449 22 R N 0.150 120.711 120.500 0.101 0.000 2.096 22 R HA -0.082 4.256 4.340 -0.003 0.000 0.235 22 R C 2.389 178.730 176.300 0.069 0.000 1.127 22 R CA 1.063 57.219 56.100 0.094 0.000 0.968 22 R CB -1.370 28.975 30.300 0.076 0.000 0.861 22 R HN 0.335 nan 8.270 nan 0.000 0.440 23 L N -0.187 121.057 121.223 0.035 0.000 2.005 23 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 23 L C 1.953 178.786 176.870 -0.062 0.000 1.072 23 L CA 1.680 56.517 54.840 -0.004 0.000 0.744 23 L CB -0.664 41.340 42.059 -0.091 0.000 0.895 23 L HN -0.039 nan 8.230 nan 0.000 0.433 24 F N -0.501 119.363 119.950 -0.143 0.000 2.293 24 F HA -0.153 4.373 4.527 -0.002 0.000 0.300 24 F C 2.911 178.567 175.800 -0.241 0.000 1.086 24 F CA 1.497 59.334 58.000 -0.272 0.000 1.375 24 F CB -0.831 37.840 39.000 -0.549 0.000 1.045 24 F HN 0.269 nan 8.300 nan 0.000 0.516 25 S N 0.097 115.830 115.700 0.055 0.000 2.356 25 S HA -0.197 4.271 4.470 -0.003 0.000 0.223 25 S C 2.346 177.032 174.600 0.143 0.000 1.032 25 S CA 1.251 59.548 58.200 0.161 0.000 1.005 25 S CB -0.512 62.803 63.200 0.192 0.000 0.867 25 S HN 0.283 nan 8.310 nan 0.000 0.449 26 A N 1.306 124.202 122.820 0.128 0.000 1.930 26 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 26 A C 2.260 180.010 177.584 0.277 0.000 1.175 26 A CA 1.279 53.425 52.037 0.182 0.000 0.627 26 A CB -0.714 18.355 19.000 0.115 0.000 0.815 26 A HN 0.587 nan 8.150 nan 0.000 0.443 27 L N -0.707 120.608 121.223 0.154 0.000 2.027 27 L HA -0.155 4.184 4.340 -0.003 0.000 0.206 27 L C 2.551 179.491 176.870 0.116 0.000 1.074 27 L CA 1.116 55.967 54.840 0.019 0.000 0.745 27 L CB -0.636 41.276 42.059 -0.245 0.000 0.898 27 L HN 0.242 nan 8.230 nan 0.000 0.433 28 V N 0.356 120.349 119.914 0.131 0.000 2.295 28 V HA -0.322 3.796 4.120 -0.003 0.000 0.246 28 V C 2.259 178.453 176.094 0.167 0.000 1.049 28 V CA 2.295 64.694 62.300 0.165 0.000 1.024 28 V CB -0.779 31.170 31.823 0.210 0.000 0.648 28 V HN 0.538 nan 8.190 nan 0.000 0.447 29 N N -0.562 118.247 118.700 0.181 0.000 2.104 29 N HA -0.272 4.466 4.740 -0.003 0.000 0.190 29 N C 1.844 177.480 175.510 0.210 0.000 1.024 29 N CA 2.135 55.291 53.050 0.178 0.000 0.853 29 N CB -0.396 38.197 38.487 0.176 0.000 1.008 29 N HN 0.597 nan 8.380 nan 0.000 0.424 30 Y N 0.845 121.214 120.300 0.114 0.000 2.114 30 Y HA -0.072 4.476 4.550 -0.003 0.000 0.284 30 Y C 2.366 178.321 175.900 0.091 0.000 1.143 30 Y CA 1.645 59.770 58.100 0.043 0.000 1.135 30 Y CB -0.295 38.106 38.460 -0.098 0.000 0.980 30 Y HN 0.002 nan 8.280 nan 0.000 0.499 31 R N 0.076 120.670 120.500 0.155 0.000 2.091 31 R HA -0.165 4.174 4.340 -0.003 0.000 0.238 31 R C 1.819 178.132 176.300 0.022 0.000 1.136 31 R CA 1.657 57.801 56.100 0.074 0.000 0.959 31 R CB -0.207 30.163 30.300 0.117 0.000 0.856 31 R HN 0.345 nan 8.270 nan 0.000 0.437 32 E N -0.190 120.044 120.200 0.056 0.000 2.511 32 E HA -0.041 4.308 4.350 -0.003 0.000 0.196 32 E C 0.931 177.540 176.600 0.016 0.000 1.066 32 E CA 0.793 57.216 56.400 0.039 0.000 0.871 32 E CB 0.485 30.221 29.700 0.060 0.000 0.863 32 E HN 0.349 nan 8.360 nan 0.000 0.520 33 S N -1.001 114.713 115.700 0.025 0.000 2.819 33 S HA 0.208 4.676 4.470 -0.003 0.000 0.249 33 S C -0.054 174.397 174.600 -0.248 0.000 1.030 33 S CA -0.566 57.609 58.200 -0.042 0.000 1.052 33 S CB 0.086 63.297 63.200 0.019 0.000 1.017 33 S HN 0.057 nan 8.310 nan 0.000 0.576 34 H N 0.584 119.460 119.070 -0.324 0.000 2.894 34 H HA 0.525 5.079 4.556 -0.003 0.000 0.367 34 H C 0.071 175.258 175.328 -0.236 0.000 1.144 34 H CA -0.681 55.139 56.048 -0.380 0.000 1.180 34 H CB 1.334 30.572 29.762 -0.873 0.000 1.758 34 H HN -0.136 nan 8.280 nan 0.000 0.541 35 Q N 0.902 120.678 119.800 -0.040 0.000 2.398 35 Q HA 0.042 4.380 4.340 -0.003 0.000 0.204 35 Q C 0.494 176.508 176.000 0.023 0.000 0.932 35 Q CA 0.164 55.959 55.803 -0.014 0.000 0.916 35 Q CB 0.419 29.146 28.738 -0.017 0.000 1.024 35 Q HN 0.440 nan 8.270 nan 0.000 0.504 36 R N 3.214 123.748 120.500 0.056 0.000 2.404 36 R HA 0.057 4.395 4.340 -0.003 0.000 0.315 36 R C -2.182 174.188 176.300 0.117 0.000 1.032 36 R CA -1.102 55.058 56.100 0.100 0.000 0.992 36 R CB 0.356 30.757 30.300 0.169 0.000 0.959 36 R HN -0.075 nan 8.270 nan 0.000 0.428 37 P HA 0.001 nan 4.420 nan 0.000 0.271 37 P C -0.659 176.685 177.300 0.074 0.000 1.216 37 P CA 0.167 63.311 63.100 0.073 0.000 0.776 37 P CB 0.867 32.598 31.700 0.050 0.000 0.881 38 L N 2.749 124.010 121.223 0.063 0.000 2.344 38 L HA 0.570 4.908 4.340 -0.003 0.000 0.272 38 L C 0.016 176.877 176.870 -0.015 0.000 1.035 38 L CA -1.059 53.779 54.840 -0.003 0.000 0.807 38 L CB 1.881 43.914 42.059 -0.042 0.000 1.237 38 L HN 0.145 nan 8.230 nan 0.000 0.442 39 V N 3.460 123.342 119.914 -0.053 0.000 2.733 39 V HA 0.453 4.571 4.120 -0.003 0.000 0.306 39 V C -0.403 175.653 176.094 -0.063 0.000 1.084 39 V CA -0.405 61.876 62.300 -0.031 0.000 0.905 39 V CB 2.427 34.239 31.823 -0.017 0.000 1.010 39 V HN 0.491 nan 8.190 nan 0.000 0.424 40 I N 4.266 124.817 120.570 -0.031 0.000 2.441 40 I HA 0.615 4.783 4.170 -0.003 0.000 0.295 40 I C -0.761 175.368 176.117 0.021 0.000 0.994 40 I CA -0.833 60.448 61.300 -0.031 0.000 1.144 40 I CB 2.096 40.084 38.000 -0.019 0.000 1.314 40 I HN 0.263 nan 8.210 nan 0.000 0.445 41 V N 5.355 125.273 119.914 0.005 0.000 2.680 41 V HA 0.488 4.607 4.120 -0.003 0.000 0.309 41 V C -0.890 175.223 176.094 0.032 0.000 1.052 41 V CA -0.601 61.692 62.300 -0.013 0.000 0.908 41 V CB 1.957 33.752 31.823 -0.046 0.000 1.001 41 V HN 0.913 nan 8.190 nan 0.000 0.431 42 H N 1.245 120.309 119.070 -0.010 0.000 2.980 42 H HA 0.890 5.444 4.556 -0.003 0.000 0.367 42 H C -0.011 175.315 175.328 -0.003 0.000 1.206 42 H CA -0.098 55.941 56.048 -0.015 0.000 1.126 42 H CB 1.848 31.601 29.762 -0.016 0.000 1.838 42 H HN 0.705 nan 8.280 nan 0.000 0.552 43 G N -0.837 108.033 108.800 0.118 0.000 3.271 43 G HA2 0.499 4.457 3.960 -0.003 0.000 0.174 43 G HA3 0.499 4.457 3.960 -0.003 0.000 0.174 43 G C 0.289 175.292 174.900 0.172 0.000 1.385 43 G CA -0.977 44.168 45.100 0.075 0.000 0.979 43 G HN 1.622 nan 8.290 nan 0.000 0.610 44 G N -1.814 107.041 108.800 0.092 0.000 2.542 44 G HA2 0.280 4.238 3.960 -0.003 0.000 0.223 44 G HA3 0.280 4.238 3.960 -0.003 0.000 0.223 44 G C 1.030 175.958 174.900 0.047 0.000 1.041 44 G CA 0.566 45.709 45.100 0.071 0.000 0.928 44 G HN 1.340 nan 8.290 nan 0.000 0.558 45 G N 0.549 109.374 108.800 0.041 0.000 2.475 45 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.220 45 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.220 45 G C 2.223 177.140 174.900 0.029 0.000 1.125 45 G CA 2.555 47.675 45.100 0.034 0.000 0.755 45 G HN 1.499 nan 8.290 nan 0.000 0.565 46 C N -0.501 118.815 119.300 0.026 0.000 2.440 46 C HA 0.092 4.550 4.460 -0.003 0.000 0.278 46 C C 2.762 177.761 174.990 0.015 0.000 1.295 46 C CA 0.646 59.676 59.018 0.020 0.000 1.738 46 C CB -1.167 26.582 27.740 0.016 0.000 1.987 46 C HN 0.185 nan 8.230 nan 0.000 0.492 47 V N 1.586 121.508 119.914 0.013 0.000 2.407 47 V HA -0.153 3.965 4.120 -0.003 0.000 0.248 47 V C 2.802 178.906 176.094 0.017 0.000 1.055 47 V CA 2.120 64.428 62.300 0.012 0.000 1.049 47 V CB -0.742 31.089 31.823 0.014 0.000 0.662 47 V HN 0.561 nan 8.190 nan 0.000 0.455 48 V N 0.147 120.075 119.914 0.022 0.000 2.283 48 V HA -0.209 3.910 4.120 -0.003 0.000 0.243 48 V C 2.315 178.419 176.094 0.016 0.000 1.039 48 V CA 2.082 64.394 62.300 0.020 0.000 1.016 48 V CB -0.693 31.145 31.823 0.024 0.000 0.650 48 V HN 0.530 nan 8.190 nan 0.000 0.449 49 D N 0.039 120.449 120.400 0.018 0.000 2.123 49 D HA -0.198 4.440 4.640 -0.003 0.000 0.196 49 D C 2.162 178.470 176.300 0.013 0.000 0.992 49 D CA 1.459 55.469 54.000 0.016 0.000 0.833 49 D CB -0.159 40.652 40.800 0.018 0.000 0.954 49 D HN 0.575 nan 8.370 nan 0.000 0.455 50 E N -0.039 120.169 120.200 0.013 0.000 2.072 50 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 50 E C 2.082 178.687 176.600 0.009 0.000 0.985 50 E CA 0.270 56.677 56.400 0.011 0.000 0.801 50 E CB -0.049 29.657 29.700 0.011 0.000 0.750 50 E HN 0.092 nan 8.360 nan 0.000 0.452 51 L N 0.608 121.837 121.223 0.009 0.000 2.141 51 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 51 L C 2.016 178.889 176.870 0.005 0.000 1.094 51 L CA 1.450 56.294 54.840 0.007 0.000 0.763 51 L CB -0.175 41.888 42.059 0.007 0.000 0.908 51 L HN 0.119 nan 8.230 nan 0.000 0.437 52 M N 0.153 119.757 119.600 0.007 0.000 2.086 52 M HA -0.197 4.281 4.480 -0.003 0.000 0.261 52 M C 2.169 178.472 176.300 0.005 0.000 1.067 52 M CA 2.065 57.368 55.300 0.006 0.000 1.116 52 M CB -1.144 31.461 32.600 0.007 0.000 1.348 52 M HN 0.432 nan 8.290 nan 0.000 0.407 53 K N -0.161 120.244 120.400 0.007 0.000 2.147 53 K HA -0.053 4.266 4.320 -0.003 0.000 0.205 53 K C 1.914 178.517 176.600 0.005 0.000 1.049 53 K CA 1.708 57.999 56.287 0.006 0.000 0.936 53 K CB -0.921 31.584 32.500 0.008 0.000 0.722 53 K HN 0.314 nan 8.250 nan 0.000 0.446 54 G N 1.235 110.038 108.800 0.005 0.000 2.498 54 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.219 54 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.219 54 G C 1.286 176.187 174.900 0.002 0.000 1.119 54 G CA 0.472 45.574 45.100 0.004 0.000 0.766 54 G HN 0.263 nan 8.290 nan 0.000 0.552 55 L N -0.870 120.354 121.223 0.002 0.000 2.766 55 L HA 0.282 4.620 4.340 -0.003 0.000 0.242 55 L C 0.993 177.863 176.870 0.001 0.000 1.136 55 L CA -0.045 54.795 54.840 0.000 0.000 0.933 55 L CB 0.134 42.193 42.059 -0.001 0.000 1.241 55 L HN 0.219 nan 8.230 nan 0.000 0.522 56 N N 1.083 119.784 118.700 0.002 0.000 2.754 56 N HA -0.200 4.538 4.740 -0.003 0.000 0.248 56 N C -0.805 174.707 175.510 0.003 0.000 1.093 56 N CA 0.499 53.550 53.050 0.003 0.000 0.699 56 N CB -1.195 37.293 38.487 0.002 0.000 1.016 56 N HN 0.276 nan 8.380 nan 0.000 0.552 57 L N 0.432 121.657 121.223 0.003 0.000 2.309 57 L HA 0.627 4.966 4.340 -0.003 0.000 0.282 57 L C -1.518 175.354 176.870 0.005 0.000 1.036 57 L CA -1.770 53.072 54.840 0.003 0.000 0.806 57 L CB 1.282 43.342 42.059 0.001 0.000 1.220 57 L HN 0.064 nan 8.230 nan 0.000 0.429 58 P HA 0.144 nan 4.420 nan 0.000 0.274 58 P C -1.033 176.272 177.300 0.008 0.000 1.237 58 P CA -0.293 62.811 63.100 0.007 0.000 0.793 58 P CB 1.576 33.280 31.700 0.007 0.000 0.977 59 V N -1.418 118.502 119.914 0.010 0.000 2.376 59 V HA 0.608 4.726 4.120 -0.003 0.000 0.287 59 V C -0.391 175.711 176.094 0.012 0.000 1.015 59 V CA -0.972 61.335 62.300 0.012 0.000 0.834 59 V CB 1.031 32.862 31.823 0.013 0.000 1.001 59 V HN 0.355 nan 8.190 nan 0.000 0.428 60 K N 4.043 124.451 120.400 0.013 0.000 2.274 60 K HA 0.612 4.930 4.320 -0.003 0.000 0.262 60 K C -0.670 175.938 176.600 0.014 0.000 0.961 60 K CA -0.396 55.899 56.287 0.012 0.000 0.833 60 K CB 1.713 34.220 32.500 0.012 0.000 1.102 60 K HN 0.828 nan 8.250 nan 0.000 0.436 61 K N 3.358 123.765 120.400 0.013 0.000 2.358 61 K HA 0.298 4.616 4.320 -0.003 0.000 0.260 61 K C -0.940 175.666 176.600 0.011 0.000 0.956 61 K CA -0.755 55.540 56.287 0.013 0.000 0.834 61 K CB 1.810 34.318 32.500 0.014 0.000 1.102 61 K HN 0.335 nan 8.250 nan 0.000 0.431 62 K N 2.999 123.406 120.400 0.011 0.000 2.367 62 K HA 0.150 4.468 4.320 -0.003 0.000 0.263 62 K C -0.566 176.039 176.600 0.008 0.000 1.000 62 K CA -0.283 56.010 56.287 0.009 0.000 0.891 62 K CB 0.430 32.936 32.500 0.010 0.000 1.117 62 K HN 0.581 nan 8.250 nan 0.000 0.443 63 N N 3.097 121.801 118.700 0.007 0.000 2.776 63 N HA -0.194 4.544 4.740 -0.003 0.000 0.249 63 N C 0.451 175.964 175.510 0.006 0.000 1.111 63 N CA 1.227 54.280 53.050 0.005 0.000 0.711 63 N CB -1.313 37.176 38.487 0.004 0.000 1.065 63 N HN 1.065 nan 8.380 nan 0.000 0.556 64 G N -1.243 107.561 108.800 0.008 0.000 2.176 64 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.253 64 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.253 64 G C -0.066 174.840 174.900 0.011 0.000 0.979 64 G CA 0.557 45.662 45.100 0.009 0.000 0.641 64 G HN 0.388 nan 8.290 nan 0.000 0.530 65 L N 0.285 121.514 121.223 0.011 0.000 2.334 65 L HA 0.568 4.906 4.340 -0.003 0.000 0.276 65 L C 0.958 177.837 176.870 0.016 0.000 1.014 65 L CA -1.101 53.747 54.840 0.012 0.000 0.815 65 L CB 1.703 43.768 42.059 0.010 0.000 1.268 65 L HN 0.157 nan 8.230 nan 0.000 0.428 66 R N 2.055 122.566 120.500 0.019 0.000 2.296 66 R HA 0.253 4.591 4.340 -0.003 0.000 0.323 66 R C -0.832 175.483 176.300 0.025 0.000 1.067 66 R CA -0.515 55.598 56.100 0.021 0.000 0.946 66 R CB 0.710 31.024 30.300 0.022 0.000 0.991 66 R HN 0.427 nan 8.270 nan 0.000 0.448 67 V N 4.905 124.833 119.914 0.023 0.000 2.557 67 V HA -0.021 4.097 4.120 -0.003 0.000 0.301 67 V C 0.308 176.422 176.094 0.033 0.000 1.026 67 V CA 0.819 63.136 62.300 0.028 0.000 1.137 67 V CB 1.180 33.017 31.823 0.023 0.000 0.917 67 V HN 0.791 nan 8.190 nan 0.000 0.484 68 T N 7.789 122.372 114.554 0.048 0.000 3.155 68 T HA 0.327 4.676 4.350 -0.003 0.000 0.384 68 T C -2.468 172.269 174.700 0.062 0.000 1.351 68 T CA -1.042 61.089 62.100 0.051 0.000 1.198 68 T CB 1.177 70.088 68.868 0.070 0.000 1.106 68 T HN 0.427 nan 8.240 nan 0.000 0.564 69 P HA 0.198 nan 4.420 nan 0.000 0.270 69 P C 0.773 178.040 177.300 -0.056 0.000 1.223 69 P CA -0.237 62.876 63.100 0.022 0.000 0.785 69 P CB 0.575 32.279 31.700 0.007 0.000 0.923 70 A N 2.471 125.256 122.820 -0.060 0.000 2.019 70 A HA -0.189 4.130 4.320 -0.003 0.000 0.219 70 A C 1.552 179.027 177.584 -0.181 0.000 1.164 70 A CA 1.963 53.854 52.037 -0.243 0.000 0.644 70 A CB -1.187 17.782 19.000 -0.052 0.000 0.805 70 A HN 0.675 nan 8.150 nan 0.000 0.449 71 D N -1.191 119.157 120.400 -0.087 0.000 2.349 71 D HA -0.047 4.591 4.640 -0.003 0.000 0.224 71 D C 1.241 177.505 176.300 -0.061 0.000 1.029 71 D CA 0.660 54.622 54.000 -0.062 0.000 0.879 71 D CB -0.160 40.621 40.800 -0.032 0.000 0.906 71 D HN 0.602 nan 8.370 nan 0.000 0.528 72 Q N -0.913 118.841 119.800 -0.077 0.000 2.179 72 Q HA 0.204 4.542 4.340 -0.003 0.000 0.244 72 Q C 1.545 177.505 176.000 -0.066 0.000 0.808 72 Q CA -0.357 55.414 55.803 -0.054 0.000 0.955 72 Q CB 0.562 29.283 28.738 -0.029 0.000 1.141 72 Q HN 0.088 nan 8.270 nan 0.000 0.485 73 I N 1.799 122.294 120.570 -0.125 0.000 2.286 73 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 73 I C 1.295 177.374 176.117 -0.064 0.000 1.115 73 I CA 1.779 63.012 61.300 -0.112 0.000 1.392 73 I CB 0.024 37.869 38.000 -0.257 0.000 1.065 73 I HN 0.091 nan 8.210 nan 0.000 0.418 74 D N 0.400 120.756 120.400 -0.073 0.000 2.117 74 D HA -0.124 4.514 4.640 -0.003 0.000 0.198 74 D C 2.287 178.570 176.300 -0.028 0.000 0.982 74 D CA 1.250 55.223 54.000 -0.044 0.000 0.828 74 D CB -0.114 40.658 40.800 -0.046 0.000 0.967 74 D HN 0.297 nan 8.370 nan 0.000 0.464 75 I N 0.963 121.516 120.570 -0.027 0.000 2.252 75 I HA -0.161 4.008 4.170 -0.003 0.000 0.245 75 I C 2.528 178.641 176.117 -0.005 0.000 1.102 75 I CA 0.679 61.970 61.300 -0.016 0.000 1.385 75 I CB -0.837 37.154 38.000 -0.015 0.000 1.064 75 I HN 0.030 nan 8.210 nan 0.000 0.414 76 I N 0.556 121.123 120.570 -0.004 0.000 2.252 76 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 76 I C 2.477 178.606 176.117 0.020 0.000 1.102 76 I CA 1.370 62.677 61.300 0.011 0.000 1.385 76 I CB -0.565 37.443 38.000 0.013 0.000 1.064 76 I HN 0.194 nan 8.210 nan 0.000 0.414 77 T N 0.533 115.096 114.554 0.015 0.000 2.720 77 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 77 T C 1.888 176.595 174.700 0.012 0.000 1.037 77 T CA 1.548 63.661 62.100 0.021 0.000 1.144 77 T CB -0.665 68.207 68.868 0.008 0.000 0.864 77 T HN 0.595 nan 8.240 nan 0.000 0.444 78 G N 0.985 109.785 108.800 0.000 0.000 2.421 78 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.216 78 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.216 78 G C 1.824 176.731 174.900 0.013 0.000 1.171 78 G CA 0.909 46.008 45.100 -0.002 0.000 0.775 78 G HN 0.579 nan 8.290 nan 0.000 0.543 79 A N 0.170 123.001 122.820 0.019 0.000 1.898 79 A HA 0.182 4.500 4.320 -0.003 0.000 0.216 79 A C 2.432 180.048 177.584 0.053 0.000 1.181 79 A CA 1.222 53.275 52.037 0.028 0.000 0.620 79 A CB -0.282 18.732 19.000 0.024 0.000 0.819 79 A HN 0.355 nan 8.150 nan 0.000 0.442 80 L N -1.454 119.810 121.223 0.069 0.000 2.121 80 L HA 0.025 4.364 4.340 -0.003 0.000 0.200 80 L C 2.982 179.955 176.870 0.172 0.000 1.077 80 L CA 0.951 55.864 54.840 0.123 0.000 0.766 80 L CB -0.569 41.544 42.059 0.091 0.000 0.931 80 L HN 0.370 nan 8.230 nan 0.000 0.452 81 A N -0.182 122.701 122.820 0.106 0.000 2.066 81 A HA 0.062 4.381 4.320 -0.003 0.000 0.218 81 A C 2.069 179.692 177.584 0.065 0.000 1.157 81 A CA 1.436 53.531 52.037 0.096 0.000 0.670 81 A CB -0.655 18.363 19.000 0.029 0.000 0.804 81 A HN 0.456 nan 8.150 nan 0.000 0.453 82 G N -1.448 107.377 108.800 0.042 0.000 2.728 82 G HA2 0.131 4.089 3.960 -0.003 0.000 0.223 82 G HA3 0.131 4.089 3.960 -0.003 0.000 0.223 82 G C 1.447 176.360 174.900 0.022 0.000 1.379 82 G CA 1.094 46.205 45.100 0.017 0.000 0.870 82 G HN 0.289 nan 8.290 nan 0.000 0.591 83 T N 2.204 116.769 114.554 0.018 0.000 2.622 83 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 83 T C 2.763 177.461 174.700 -0.003 0.000 1.047 83 T CA 2.100 64.205 62.100 0.009 0.000 1.159 83 T CB -0.605 68.268 68.868 0.010 0.000 0.863 83 T HN 0.361 nan 8.240 nan 0.000 0.422 84 A N 2.008 124.830 122.820 0.003 0.000 1.883 84 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 84 A C 2.291 179.729 177.584 -0.243 0.000 1.186 84 A CA 1.875 53.865 52.037 -0.078 0.000 0.624 84 A CB -0.929 18.082 19.000 0.020 0.000 0.822 84 A HN 0.571 nan 8.150 nan 0.000 0.444 85 N N -0.652 117.986 118.700 -0.103 0.000 2.084 85 N HA -0.181 4.558 4.740 -0.003 0.000 0.190 85 N C 1.511 177.000 175.510 -0.035 0.000 1.030 85 N CA 1.653 54.664 53.050 -0.065 0.000 0.849 85 N CB -0.094 38.527 38.487 0.223 0.000 1.012 85 N HN 0.206 nan 8.380 nan 0.000 0.423 86 K N 0.292 120.690 120.400 -0.003 0.000 2.211 86 K HA 0.053 4.372 4.320 -0.003 0.000 0.203 86 K C 1.949 178.554 176.600 0.008 0.000 1.050 86 K CA 0.770 57.060 56.287 0.005 0.000 0.945 86 K CB -0.623 31.877 32.500 0.001 0.000 0.732 86 K HN 0.168 nan 8.250 nan 0.000 0.451 87 T N 1.043 115.602 114.554 0.008 0.000 2.777 87 T HA -0.035 4.313 4.350 -0.003 0.000 0.266 87 T C 1.664 176.459 174.700 0.158 0.000 1.040 87 T CA 0.987 63.132 62.100 0.075 0.000 1.141 87 T CB -0.143 68.762 68.868 0.063 0.000 0.868 87 T HN 0.079 nan 8.240 nan 0.000 0.444 88 L N 0.449 121.707 121.223 0.059 0.000 2.093 88 L HA 0.014 4.353 4.340 -0.003 0.000 0.208 88 L C 2.395 179.353 176.870 0.148 0.000 1.085 88 L CA 0.914 55.833 54.840 0.131 0.000 0.755 88 L CB -0.535 41.550 42.059 0.044 0.000 0.904 88 L HN 0.258 nan 8.230 nan 0.000 0.435 89 L N -0.490 120.784 121.223 0.085 0.000 2.141 89 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 89 L C 2.836 179.719 176.870 0.023 0.000 1.094 89 L CA 0.993 55.878 54.840 0.075 0.000 0.763 89 L CB -0.678 41.411 42.059 0.051 0.000 0.908 89 L HN 0.245 nan 8.230 nan 0.000 0.437 90 A N -0.643 122.165 122.820 -0.019 0.000 1.898 90 A HA -0.199 4.120 4.320 -0.003 0.000 0.216 90 A C 1.870 179.302 177.584 -0.253 0.000 1.181 90 A CA 1.118 53.077 52.037 -0.130 0.000 0.620 90 A CB -0.808 18.092 19.000 -0.167 0.000 0.819 90 A HN 0.472 nan 8.150 nan 0.000 0.442 91 W N -0.166 120.925 121.300 -0.348 0.000 2.388 91 W HA 0.026 4.685 4.660 -0.002 0.000 0.294 91 W C 2.728 178.889 176.519 -0.596 0.000 1.212 91 W CA 1.355 58.311 57.345 -0.648 0.000 1.271 91 W CB -0.198 28.469 29.460 -1.322 0.000 1.126 91 W HN 0.385 nan 8.180 nan 0.000 0.535 92 A N 0.334 123.058 122.820 -0.160 0.000 1.877 92 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 92 A C 1.925 179.589 177.584 0.134 0.000 1.186 92 A CA 2.148 54.294 52.037 0.183 0.000 0.620 92 A CB -0.783 18.387 19.000 0.283 0.000 0.822 92 A HN 0.142 nan 8.150 nan 0.000 0.443 93 K N 0.493 120.916 120.400 0.039 0.000 2.063 93 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 93 K C 1.993 178.578 176.600 -0.025 0.000 1.048 93 K CA 2.141 58.434 56.287 0.010 0.000 0.928 93 K CB -0.334 32.147 32.500 -0.032 0.000 0.713 93 K HN 0.465 nan 8.250 nan 0.000 0.442 94 K N -0.779 119.563 120.400 -0.096 0.000 2.211 94 K HA -0.170 4.148 4.320 -0.003 0.000 0.204 94 K C 0.571 177.064 176.600 -0.179 0.000 1.047 94 K CA 1.598 57.773 56.287 -0.185 0.000 0.935 94 K CB -0.130 32.165 32.500 -0.341 0.000 0.728 94 K HN 0.336 nan 8.250 nan 0.000 0.452 95 H N 0.065 119.137 119.070 0.002 0.000 2.507 95 H HA 0.155 4.710 4.556 -0.003 0.000 0.294 95 H C -0.490 174.890 175.328 0.088 0.000 1.064 95 H CA -0.041 56.059 56.048 0.087 0.000 1.138 95 H CB 0.644 30.529 29.762 0.206 0.000 1.515 95 H HN 0.176 nan 8.280 nan 0.000 0.547 96 Q N -0.609 119.259 119.800 0.113 0.000 2.480 96 Q HA -0.179 4.159 4.340 -0.003 0.000 0.265 96 Q C -0.703 175.366 176.000 0.115 0.000 1.072 96 Q CA 0.631 56.487 55.803 0.088 0.000 1.018 96 Q CB -1.995 26.781 28.738 0.062 0.000 1.433 96 Q HN 0.590 nan 8.270 nan 0.000 0.513 97 I N 0.347 121.012 120.570 0.158 0.000 2.331 97 I HA 0.433 4.601 4.170 -0.003 0.000 0.292 97 I C 0.568 176.770 176.117 0.142 0.000 0.998 97 I CA -0.595 60.801 61.300 0.160 0.000 1.267 97 I CB 1.392 39.525 38.000 0.223 0.000 1.386 97 I HN 0.209 nan 8.210 nan 0.000 0.476 98 A N 6.357 129.251 122.820 0.122 0.000 2.539 98 A HA 0.671 4.989 4.320 -0.003 0.000 0.306 98 A C 0.232 177.960 177.584 0.241 0.000 1.392 98 A CA -0.218 51.918 52.037 0.164 0.000 1.060 98 A CB -0.221 18.837 19.000 0.097 0.000 1.134 98 A HN 0.787 nan 8.150 nan 0.000 0.542 99 A N 2.146 125.095 122.820 0.216 0.000 2.299 99 A HA 0.806 5.125 4.320 -0.003 0.000 0.332 99 A C -0.598 177.074 177.584 0.147 0.000 1.131 99 A CA -0.539 51.615 52.037 0.196 0.000 0.844 99 A CB 1.389 20.491 19.000 0.171 0.000 1.251 99 A HN 1.041 nan 8.150 nan 0.000 0.486 100 V N 0.592 120.563 119.914 0.095 0.000 2.569 100 V HA 0.563 4.682 4.120 -0.003 0.000 0.301 100 V C 0.597 176.716 176.094 0.041 0.000 1.044 100 V CA -0.259 62.045 62.300 0.007 0.000 0.874 100 V CB 1.629 33.381 31.823 -0.118 0.000 1.002 100 V HN 1.269 nan 8.190 nan 0.000 0.424 101 G N 4.783 113.610 108.800 0.044 0.000 2.390 101 G HA2 0.682 4.640 3.960 -0.003 0.000 0.270 101 G HA3 0.682 4.640 3.960 -0.003 0.000 0.270 101 G C -0.877 174.070 174.900 0.077 0.000 1.211 101 G CA -0.164 44.982 45.100 0.077 0.000 0.842 101 G HN 0.566 nan 8.290 nan 0.000 0.519 102 L N 0.507 121.800 121.223 0.116 0.000 2.409 102 L HA 0.669 5.007 4.340 -0.003 0.000 0.255 102 L C -0.513 176.498 176.870 0.234 0.000 1.027 102 L CA -1.147 53.785 54.840 0.153 0.000 0.834 102 L CB 2.447 44.569 42.059 0.105 0.000 1.426 102 L HN 0.727 nan 8.230 nan 0.000 0.411 103 F N -1.278 118.671 119.950 -0.003 0.000 2.618 103 F HA 0.553 5.079 4.527 -0.002 0.000 0.332 103 F C 0.634 176.420 175.800 -0.023 0.000 1.061 103 F CA -1.150 56.840 58.000 -0.018 0.000 0.974 103 F CB 1.061 40.056 39.000 -0.009 0.000 1.310 103 F HN 0.268 nan 8.300 nan 0.000 0.491 104 L N 1.555 122.521 121.223 -0.429 0.000 2.129 104 L HA -0.103 4.235 4.340 -0.003 0.000 0.212 104 L C 2.347 178.825 176.870 -0.652 0.000 1.087 104 L CA 1.618 56.177 54.840 -0.468 0.000 0.757 104 L CB -1.072 40.785 42.059 -0.336 0.000 0.896 104 L HN 1.032 nan 8.230 nan 0.000 0.434 105 G N -1.241 106.718 108.800 -1.403 0.000 2.511 105 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.217 105 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.217 105 G C 0.400 175.131 174.900 -0.281 0.000 1.133 105 G CA -0.111 44.485 45.100 -0.839 0.000 0.792 105 G HN 0.242 nan 8.290 nan 0.000 0.539 106 D N 0.865 121.194 120.400 -0.119 0.000 2.434 106 D HA 0.307 4.945 4.640 -0.003 0.000 0.252 106 D C 1.464 177.764 176.300 -0.001 0.000 1.185 106 D CA 1.185 55.237 54.000 0.087 0.000 0.886 106 D CB 0.745 41.643 40.800 0.164 0.000 1.148 106 D HN 0.258 nan 8.370 nan 0.000 0.483 107 G N 3.435 112.242 108.800 0.012 0.000 2.203 107 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.263 107 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.263 107 G C 0.267 175.149 174.900 -0.029 0.000 1.012 107 G CA 0.270 45.367 45.100 -0.005 0.000 0.749 107 G HN 0.696 nan 8.290 nan 0.000 0.512 108 D N -1.203 119.165 120.400 -0.053 0.000 2.701 108 D HA -0.193 4.445 4.640 -0.003 0.000 0.235 108 D C 1.543 177.797 176.300 -0.076 0.000 1.155 108 D CA 1.302 55.258 54.000 -0.074 0.000 0.649 108 D CB -1.389 39.384 40.800 -0.046 0.000 1.050 108 D HN 0.555 nan 8.370 nan 0.000 0.425 109 S N -1.183 114.464 115.700 -0.089 0.000 2.370 109 S HA -0.079 4.389 4.470 -0.003 0.000 0.226 109 S C 1.118 175.669 174.600 -0.080 0.000 1.033 109 S CA 0.752 58.907 58.200 -0.073 0.000 1.011 109 S CB 0.606 63.763 63.200 -0.071 0.000 0.852 109 S HN 0.282 nan 8.310 nan 0.000 0.457 110 V N 2.027 121.873 119.914 -0.114 0.000 2.525 110 V HA 0.285 4.403 4.120 -0.003 0.000 0.299 110 V C -0.598 175.427 176.094 -0.115 0.000 1.034 110 V CA -0.946 61.292 62.300 -0.103 0.000 0.863 110 V CB 2.002 33.760 31.823 -0.109 0.000 0.999 110 V HN 0.128 nan 8.190 nan 0.000 0.423 111 K N 3.248 123.598 120.400 -0.083 0.000 2.249 111 K HA 0.696 5.014 4.320 -0.003 0.000 0.280 111 K C -0.925 175.632 176.600 -0.073 0.000 1.033 111 K CA -0.365 55.876 56.287 -0.076 0.000 0.946 111 K CB 1.808 34.275 32.500 -0.054 0.000 1.005 111 K HN 0.421 nan 8.250 nan 0.000 0.469 112 V N 1.924 121.794 119.914 -0.073 0.000 2.789 112 V HA 0.399 4.517 4.120 -0.003 0.000 0.311 112 V C -0.158 175.908 176.094 -0.047 0.000 1.073 112 V CA -0.795 61.469 62.300 -0.061 0.000 0.921 112 V CB 2.061 33.843 31.823 -0.069 0.000 1.009 112 V HN 1.035 nan 8.190 nan 0.000 0.426 113 T N 0.333 114.862 114.554 -0.041 0.000 2.865 113 T HA 0.542 4.890 4.350 -0.003 0.000 0.294 113 T C -0.632 174.041 174.700 -0.045 0.000 1.119 113 T CA -0.767 61.308 62.100 -0.041 0.000 1.007 113 T CB 1.873 70.720 68.868 -0.036 0.000 1.225 113 T HN 0.658 nan 8.240 nan 0.000 0.515 114 Q N 0.701 120.468 119.800 -0.056 0.000 2.286 114 Q HA 0.212 4.551 4.340 -0.003 0.000 0.267 114 Q C 0.472 176.446 176.000 -0.044 0.000 1.028 114 Q CA -0.605 55.159 55.803 -0.066 0.000 0.901 114 Q CB 0.834 29.516 28.738 -0.094 0.000 1.183 114 Q HN 0.690 nan 8.270 nan 0.000 0.392 115 L N 4.169 125.372 121.223 -0.033 0.000 2.044 115 L HA 0.141 4.479 4.340 -0.003 0.000 0.205 115 L C -0.246 176.612 176.870 -0.020 0.000 1.075 115 L CA 1.869 56.695 54.840 -0.023 0.000 0.747 115 L CB 0.274 42.324 42.059 -0.015 0.000 0.903 115 L HN 0.814 nan 8.230 nan 0.000 0.435 116 D N -1.723 118.666 120.400 -0.019 0.000 2.931 116 D HA 0.077 4.715 4.640 -0.003 0.000 0.215 116 D C 0.553 176.845 176.300 -0.014 0.000 1.297 116 D CA 0.146 54.138 54.000 -0.014 0.000 0.892 116 D CB 1.032 41.828 40.800 -0.006 0.000 1.642 116 D HN 0.390 nan 8.370 nan 0.000 0.560 117 E N 2.172 122.363 120.200 -0.015 0.000 2.209 117 E HA -0.223 4.126 4.350 -0.003 0.000 0.196 117 E C 0.628 177.230 176.600 0.002 0.000 0.993 117 E CA 1.127 57.520 56.400 -0.012 0.000 0.819 117 E CB 0.020 29.714 29.700 -0.010 0.000 0.745 117 E HN 0.575 nan 8.360 nan 0.000 0.477 118 E N 0.391 120.593 120.200 0.004 0.000 2.347 118 E HA -0.034 4.315 4.350 -0.003 0.000 0.196 118 E C 1.822 178.431 176.600 0.015 0.000 1.008 118 E CA 0.525 56.931 56.400 0.009 0.000 0.852 118 E CB 0.074 29.778 29.700 0.006 0.000 0.783 118 E HN 0.413 nan 8.360 nan 0.000 0.505 119 L N -0.745 120.487 121.223 0.015 0.000 2.554 119 L HA 0.189 4.527 4.340 -0.003 0.000 0.225 119 L C 1.307 178.203 176.870 0.043 0.000 1.104 119 L CA 0.165 55.019 54.840 0.024 0.000 0.866 119 L CB -0.019 42.050 42.059 0.017 0.000 1.047 119 L HN 0.190 nan 8.230 nan 0.000 0.468 120 G N 0.304 109.131 108.800 0.045 0.000 2.509 120 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.259 120 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.259 120 G C 0.098 175.050 174.900 0.087 0.000 1.169 120 G CA -0.130 45.029 45.100 0.099 0.000 0.953 120 G HN 0.404 nan 8.290 nan 0.000 0.563 121 H N 0.616 119.691 119.070 0.009 0.000 2.983 121 H HA 0.363 4.917 4.556 -0.003 0.000 0.222 121 H C 0.056 175.390 175.328 0.010 0.000 1.828 121 H CA 0.324 56.378 56.048 0.011 0.000 1.309 121 H CB -0.353 29.419 29.762 0.015 0.000 1.644 121 H HN 0.245 nan 8.280 nan 0.000 0.561 122 V N 1.060 121.012 119.914 0.064 0.000 2.398 122 V HA 0.351 4.469 4.120 -0.003 0.000 0.286 122 V C 0.840 176.939 176.094 0.008 0.000 1.026 122 V CA -0.814 61.510 62.300 0.039 0.000 0.868 122 V CB 1.757 33.596 31.823 0.027 0.000 0.982 122 V HN 0.575 nan 8.190 nan 0.000 0.443 123 G N 3.376 112.180 108.800 0.006 0.000 2.412 123 G HA2 0.577 4.536 3.960 -0.003 0.000 0.318 123 G HA3 0.577 4.536 3.960 -0.003 0.000 0.318 123 G C -1.129 173.760 174.900 -0.019 0.000 1.146 123 G CA -0.570 44.522 45.100 -0.013 0.000 0.882 123 G HN 0.612 nan 8.290 nan 0.000 0.501 124 L N 2.095 123.303 121.223 -0.026 0.000 2.265 124 L HA 0.742 5.080 4.340 -0.003 0.000 0.289 124 L C 0.487 177.338 176.870 -0.033 0.000 1.033 124 L CA -0.756 54.068 54.840 -0.025 0.000 0.814 124 L CB 0.666 42.710 42.059 -0.024 0.000 1.203 124 L HN 0.617 nan 8.230 nan 0.000 0.423 125 A N 5.347 128.147 122.820 -0.034 0.000 2.309 125 A HA 0.739 5.057 4.320 -0.003 0.000 0.298 125 A C -0.389 177.172 177.584 -0.038 0.000 1.165 125 A CA -0.344 51.667 52.037 -0.043 0.000 0.821 125 A CB 0.524 19.495 19.000 -0.047 0.000 1.102 125 A HN 0.817 nan 8.150 nan 0.000 0.500 126 Q N 1.123 120.898 119.800 -0.043 0.000 2.456 126 Q HA 0.390 4.728 4.340 -0.003 0.000 0.284 126 Q C -2.778 173.198 176.000 -0.040 0.000 1.061 126 Q CA -2.128 53.653 55.803 -0.036 0.000 0.799 126 Q CB 2.199 30.918 28.738 -0.031 0.000 1.445 126 Q HN 0.445 nan 8.270 nan 0.000 0.411 127 P HA -0.054 nan 4.420 nan 0.000 0.264 127 P C -0.596 176.682 177.300 -0.036 0.000 1.179 127 P CA 0.519 63.600 63.100 -0.033 0.000 0.763 127 P CB 0.523 32.209 31.700 -0.024 0.000 0.806 128 G N 0.948 109.725 108.800 -0.039 0.000 3.234 128 G HA2 0.446 4.405 3.960 -0.003 0.000 0.159 128 G HA3 0.446 4.405 3.960 -0.003 0.000 0.159 128 G C -0.826 174.056 174.900 -0.031 0.000 1.175 128 G CA -0.270 44.806 45.100 -0.041 0.000 0.900 128 G HN 0.479 nan 8.290 nan 0.000 0.621 129 S N 0.892 116.574 115.700 -0.031 0.000 2.480 129 S HA 0.537 5.005 4.470 -0.003 0.000 0.286 129 S C -1.542 173.047 174.600 -0.018 0.000 1.180 129 S CA -1.451 56.737 58.200 -0.021 0.000 1.075 129 S CB 1.936 65.126 63.200 -0.017 0.000 0.996 129 S HN 0.308 nan 8.310 nan 0.000 0.487 130 P HA 0.149 nan 4.420 nan 0.000 0.261 130 P C 0.907 178.208 177.300 0.001 0.000 1.268 130 P CA 0.022 63.118 63.100 -0.006 0.000 0.833 130 P CB 0.256 31.954 31.700 -0.003 0.000 1.231 131 K N 0.343 120.744 120.400 0.001 0.000 2.020 131 K HA -0.187 4.131 4.320 -0.003 0.000 0.212 131 K C 2.051 178.658 176.600 0.011 0.000 1.050 131 K CA 1.506 57.797 56.287 0.006 0.000 0.929 131 K CB -0.746 31.756 32.500 0.004 0.000 0.714 131 K HN -0.014 nan 8.250 nan 0.000 0.443 132 L N 1.310 122.537 121.223 0.007 0.000 1.994 132 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 132 L C 1.997 178.878 176.870 0.018 0.000 1.071 132 L CA 1.706 56.553 54.840 0.010 0.000 0.745 132 L CB -0.420 41.642 42.059 0.005 0.000 0.892 132 L HN 0.294 nan 8.230 nan 0.000 0.431 133 I N -0.107 120.472 120.570 0.015 0.000 2.286 133 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 133 I C 2.036 178.175 176.117 0.036 0.000 1.115 133 I CA 1.106 62.421 61.300 0.025 0.000 1.392 133 I CB -0.567 37.442 38.000 0.015 0.000 1.065 133 I HN 0.396 nan 8.210 nan 0.000 0.418 134 N N 0.674 119.391 118.700 0.028 0.000 2.166 134 N HA -0.154 4.584 4.740 -0.003 0.000 0.186 134 N C 2.083 177.620 175.510 0.045 0.000 1.019 134 N CA 1.818 54.887 53.050 0.033 0.000 0.856 134 N CB -0.369 38.132 38.487 0.023 0.000 0.993 134 N HN 0.414 nan 8.380 nan 0.000 0.426 135 S N 0.451 116.179 115.700 0.046 0.000 2.383 135 S HA -0.004 4.465 4.470 -0.003 0.000 0.227 135 S C 2.124 176.784 174.600 0.101 0.000 1.026 135 S CA 0.566 58.802 58.200 0.060 0.000 0.981 135 S CB -0.636 62.592 63.200 0.047 0.000 0.818 135 S HN 0.219 nan 8.310 nan 0.000 0.472 136 L N 0.723 122.010 121.223 0.107 0.000 2.056 136 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 136 L C 2.668 179.673 176.870 0.225 0.000 1.078 136 L CA 1.081 56.038 54.840 0.195 0.000 0.749 136 L CB -0.620 41.504 42.059 0.108 0.000 0.901 136 L HN 0.304 nan 8.230 nan 0.000 0.433 137 L N -0.511 120.788 121.223 0.128 0.000 2.046 137 L HA -0.201 4.138 4.340 -0.003 0.000 0.208 137 L C 2.481 179.392 176.870 0.068 0.000 1.077 137 L CA 1.312 56.208 54.840 0.094 0.000 0.747 137 L CB -0.493 41.603 42.059 0.063 0.000 0.896 137 L HN 0.290 nan 8.230 nan 0.000 0.432 138 E N 0.109 120.348 120.200 0.064 0.000 2.204 138 E HA -0.187 4.162 4.350 -0.003 0.000 0.195 138 E C 1.417 178.036 176.600 0.033 0.000 0.990 138 E CA 1.028 57.453 56.400 0.042 0.000 0.821 138 E CB -0.156 29.569 29.700 0.041 0.000 0.750 138 E HN 0.575 nan 8.360 nan 0.000 0.477 139 N N -0.696 118.044 118.700 0.066 0.000 2.398 139 N HA 0.025 4.763 4.740 -0.003 0.000 0.188 139 N C 0.592 175.999 175.510 -0.171 0.000 1.122 139 N CA 0.219 53.280 53.050 0.019 0.000 0.866 139 N CB 0.792 39.390 38.487 0.185 0.000 0.970 139 N HN 0.186 nan 8.380 nan 0.000 0.462 140 G N 0.150 108.886 108.800 -0.107 0.000 2.132 140 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.234 140 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.234 140 G C -0.424 174.346 174.900 -0.216 0.000 0.989 140 G CA -0.240 44.757 45.100 -0.172 0.000 0.676 140 G HN 0.302 nan 8.290 nan 0.000 0.522 141 Y N -1.371 118.950 120.300 0.034 0.000 2.403 141 Y HA 0.653 5.202 4.550 -0.003 0.000 0.323 141 Y C 0.516 176.441 175.900 0.042 0.000 1.226 141 Y CA -1.154 56.971 58.100 0.040 0.000 1.235 141 Y CB 1.356 39.839 38.460 0.038 0.000 1.248 141 Y HN 0.161 nan 8.280 nan 0.000 0.489 142 L N 5.177 126.537 121.223 0.228 0.000 2.283 142 L HA 0.555 4.894 4.340 -0.003 0.000 0.281 142 L C -2.909 174.040 176.870 0.132 0.000 1.033 142 L CA -2.612 52.314 54.840 0.142 0.000 0.848 142 L CB 0.533 42.665 42.059 0.121 0.000 1.226 142 L HN 0.274 nan 8.230 nan 0.000 0.429 143 P HA 0.165 nan 4.420 nan 0.000 0.271 143 P C -1.137 176.209 177.300 0.078 0.000 1.220 143 P CA -0.048 63.100 63.100 0.080 0.000 0.768 143 P CB 1.068 32.803 31.700 0.058 0.000 0.848 144 V N 5.350 125.324 119.914 0.100 0.000 2.349 144 V HA 0.215 4.334 4.120 -0.003 0.000 0.284 144 V C -0.040 176.151 176.094 0.162 0.000 1.014 144 V CA -0.571 61.812 62.300 0.138 0.000 0.826 144 V CB 1.723 33.640 31.823 0.158 0.000 1.009 144 V HN 0.223 nan 8.190 nan 0.000 0.431 145 V N 4.255 124.243 119.914 0.123 0.000 2.398 145 V HA 0.530 4.648 4.120 -0.003 0.000 0.286 145 V C 0.583 176.596 176.094 -0.136 0.000 1.026 145 V CA -0.448 61.880 62.300 0.047 0.000 0.868 145 V CB 1.772 33.594 31.823 -0.001 0.000 0.982 145 V HN 0.926 nan 8.190 nan 0.000 0.443 146 S N 2.863 118.466 115.700 -0.162 0.000 2.645 146 S HA 0.276 4.744 4.470 -0.003 0.000 0.266 146 S C 0.891 175.349 174.600 -0.238 0.000 1.258 146 S CA 0.065 57.969 58.200 -0.493 0.000 0.990 146 S CB 1.351 64.496 63.200 -0.093 0.000 0.967 146 S HN 1.045 nan 8.310 nan 0.000 0.556 147 S N -0.027 115.541 115.700 -0.218 0.000 2.614 147 S HA 0.292 4.761 4.470 -0.003 0.000 0.230 147 S C 0.267 174.855 174.600 -0.021 0.000 0.952 147 S CA -0.625 57.513 58.200 -0.104 0.000 0.949 147 S CB -0.608 62.536 63.200 -0.093 0.000 0.786 147 S HN 0.590 nan 8.310 nan 0.000 0.478 148 I N 2.518 123.123 120.570 0.058 0.000 2.472 148 I HA 0.623 4.791 4.170 -0.003 0.000 0.290 148 I C 0.990 177.191 176.117 0.140 0.000 1.016 148 I CA -0.107 61.285 61.300 0.153 0.000 1.348 148 I CB 0.746 38.897 38.000 0.251 0.000 1.417 148 I HN 0.375 nan 8.210 nan 0.000 0.521 149 G N 4.256 113.093 108.800 0.062 0.000 3.015 149 G HA2 0.667 4.625 3.960 -0.003 0.000 0.281 149 G HA3 0.667 4.625 3.960 -0.003 0.000 0.281 149 G C -1.619 173.291 174.900 0.018 0.000 1.386 149 G CA -0.500 44.507 45.100 -0.155 0.000 0.959 149 G HN 0.440 nan 8.290 nan 0.000 0.522 150 V N -0.003 119.870 119.914 -0.068 0.000 2.851 150 V HA 0.685 4.803 4.120 -0.003 0.000 0.307 150 V C 0.274 176.367 176.094 -0.003 0.000 1.129 150 V CA 0.028 62.362 62.300 0.056 0.000 0.932 150 V CB 1.886 33.823 31.823 0.189 0.000 1.024 150 V HN 1.369 nan 8.190 nan 0.000 0.426 151 T N 1.526 116.087 114.554 0.012 0.000 2.828 151 T HA 0.237 4.586 4.350 -0.003 0.000 0.290 151 T C 0.712 175.412 174.700 0.000 0.000 1.019 151 T CA -0.033 62.061 62.100 -0.009 0.000 1.031 151 T CB 0.747 69.605 68.868 -0.017 0.000 1.001 151 T HN 0.686 nan 8.240 nan 0.000 0.531 152 D N 0.679 121.074 120.400 -0.009 0.000 2.309 152 D HA -0.063 4.575 4.640 -0.003 0.000 0.212 152 D C 1.429 177.733 176.300 0.006 0.000 0.968 152 D CA 1.042 55.041 54.000 -0.002 0.000 0.882 152 D CB -0.009 40.786 40.800 -0.008 0.000 0.918 152 D HN 0.696 nan 8.370 nan 0.000 0.503 153 E N -0.593 119.610 120.200 0.005 0.000 2.489 153 E HA 0.252 4.601 4.350 -0.003 0.000 0.193 153 E C 1.300 177.914 176.600 0.023 0.000 1.057 153 E CA 0.354 56.760 56.400 0.009 0.000 0.866 153 E CB 0.237 29.938 29.700 0.001 0.000 0.916 153 E HN 0.223 nan 8.360 nan 0.000 0.500 154 G N 0.596 109.416 108.800 0.034 0.000 2.132 154 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.228 154 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.228 154 G C -0.166 174.776 174.900 0.070 0.000 1.000 154 G CA -0.362 44.770 45.100 0.053 0.000 0.693 154 G HN 0.083 nan 8.290 nan 0.000 0.515 155 Q N 0.073 119.913 119.800 0.066 0.000 2.303 155 Q HA 0.527 4.866 4.340 -0.003 0.000 0.257 155 Q C 0.955 177.036 176.000 0.136 0.000 0.941 155 Q CA -0.426 55.438 55.803 0.101 0.000 0.931 155 Q CB 1.389 30.148 28.738 0.034 0.000 1.215 155 Q HN 0.507 nan 8.270 nan 0.000 0.437 156 L N 3.006 124.345 121.223 0.193 0.000 2.456 156 L HA 0.208 4.547 4.340 -0.003 0.000 0.272 156 L C 0.258 177.266 176.870 0.230 0.000 1.189 156 L CA 0.389 55.348 54.840 0.198 0.000 0.846 156 L CB 0.240 42.390 42.059 0.152 0.000 1.111 156 L HN 0.345 nan 8.230 nan 0.000 0.475 157 M N 3.066 122.761 119.600 0.158 0.000 2.457 157 M HA 0.278 4.756 4.480 -0.003 0.000 0.300 157 M C -0.786 175.571 176.300 0.095 0.000 1.141 157 M CA -0.816 54.554 55.300 0.118 0.000 0.901 157 M CB 1.751 34.378 32.600 0.045 0.000 1.687 157 M HN 0.388 nan 8.290 nan 0.000 0.449 158 N N 2.228 120.980 118.700 0.087 0.000 2.426 158 N HA 0.507 5.245 4.740 -0.003 0.000 0.257 158 N C -1.740 173.790 175.510 0.033 0.000 1.002 158 N CA -0.189 52.897 53.050 0.060 0.000 0.942 158 N CB 0.861 39.383 38.487 0.059 0.000 1.112 158 N HN 0.429 nan 8.380 nan 0.000 0.499 159 V N 3.784 123.707 119.914 0.015 0.000 2.513 159 V HA 0.326 4.444 4.120 -0.003 0.000 0.299 159 V C 0.552 176.642 176.094 -0.008 0.000 1.035 159 V CA -1.258 61.039 62.300 -0.004 0.000 0.889 159 V CB 1.458 33.267 31.823 -0.025 0.000 0.988 159 V HN 0.746 nan 8.190 nan 0.000 0.440 160 N N 3.100 121.797 118.700 -0.005 0.000 2.412 160 N HA 0.018 4.756 4.740 -0.003 0.000 0.258 160 N C 1.176 176.677 175.510 -0.015 0.000 1.236 160 N CA 0.591 53.639 53.050 -0.004 0.000 0.882 160 N CB 1.774 40.261 38.487 -0.001 0.000 1.066 160 N HN 0.841 nan 8.380 nan 0.000 0.465 161 A N 4.144 126.955 122.820 -0.016 0.000 1.978 161 A HA -0.176 4.142 4.320 -0.003 0.000 0.220 161 A C 1.610 179.181 177.584 -0.023 0.000 1.170 161 A CA 1.411 53.430 52.037 -0.031 0.000 0.636 161 A CB -0.150 18.835 19.000 -0.025 0.000 0.810 161 A HN 0.805 nan 8.150 nan 0.000 0.448 162 D N -0.342 120.052 120.400 -0.009 0.000 2.117 162 D HA -0.138 4.500 4.640 -0.003 0.000 0.198 162 D C 2.201 178.493 176.300 -0.014 0.000 0.982 162 D CA 1.459 55.455 54.000 -0.007 0.000 0.828 162 D CB -0.389 40.412 40.800 0.002 0.000 0.967 162 D HN 0.641 nan 8.370 nan 0.000 0.464 163 Q N 0.390 120.180 119.800 -0.016 0.000 2.119 163 Q HA -0.017 4.321 4.340 -0.003 0.000 0.201 163 Q C 2.203 178.186 176.000 -0.029 0.000 0.972 163 Q CA 1.168 56.959 55.803 -0.020 0.000 0.847 163 Q CB -0.051 28.677 28.738 -0.017 0.000 0.903 163 Q HN 0.185 nan 8.270 nan 0.000 0.433 164 A N 1.355 124.153 122.820 -0.037 0.000 1.898 164 A HA -0.102 4.217 4.320 -0.003 0.000 0.216 164 A C 2.336 179.891 177.584 -0.049 0.000 1.181 164 A CA 1.540 53.547 52.037 -0.051 0.000 0.620 164 A CB -0.765 18.195 19.000 -0.065 0.000 0.819 164 A HN 0.383 nan 8.150 nan 0.000 0.442 165 A N -1.112 121.683 122.820 -0.042 0.000 1.902 165 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 165 A C 2.303 179.869 177.584 -0.031 0.000 1.181 165 A CA 2.321 54.336 52.037 -0.037 0.000 0.623 165 A CB -1.228 17.754 19.000 -0.030 0.000 0.818 165 A HN 0.420 nan 8.150 nan 0.000 0.443 166 T N 0.039 114.577 114.554 -0.026 0.000 2.777 166 T HA 0.032 4.381 4.350 -0.003 0.000 0.266 166 T C 2.211 176.896 174.700 -0.025 0.000 1.040 166 T CA 1.442 63.529 62.100 -0.022 0.000 1.141 166 T CB -0.375 68.483 68.868 -0.017 0.000 0.868 166 T HN 0.586 nan 8.240 nan 0.000 0.444 167 A N 1.028 123.830 122.820 -0.030 0.000 1.933 167 A HA 0.016 4.334 4.320 -0.003 0.000 0.218 167 A C 2.193 179.756 177.584 -0.035 0.000 1.175 167 A CA 1.120 53.137 52.037 -0.033 0.000 0.628 167 A CB -0.686 18.290 19.000 -0.041 0.000 0.814 167 A HN 0.409 nan 8.150 nan 0.000 0.444 168 L N -0.466 120.734 121.223 -0.038 0.000 2.109 168 L HA 0.043 4.382 4.340 -0.003 0.000 0.207 168 L C 2.656 179.509 176.870 -0.027 0.000 1.086 168 L CA 1.828 56.645 54.840 -0.037 0.000 0.760 168 L CB -0.672 41.363 42.059 -0.041 0.000 0.910 168 L HN 0.333 nan 8.230 nan 0.000 0.437 169 A N -0.421 122.384 122.820 -0.025 0.000 1.902 169 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 169 A C 2.455 180.030 177.584 -0.016 0.000 1.181 169 A CA 1.837 53.862 52.037 -0.020 0.000 0.623 169 A CB -1.132 17.856 19.000 -0.019 0.000 0.818 169 A HN 0.536 nan 8.150 nan 0.000 0.443 170 A N -1.038 121.772 122.820 -0.017 0.000 1.902 170 A HA -0.082 4.237 4.320 -0.003 0.000 0.217 170 A C 2.307 179.883 177.584 -0.014 0.000 1.181 170 A CA 2.295 54.324 52.037 -0.015 0.000 0.623 170 A CB -1.321 17.669 19.000 -0.016 0.000 0.818 170 A HN 0.435 nan 8.150 nan 0.000 0.443 171 T N 0.426 114.969 114.554 -0.019 0.000 2.720 171 T HA -0.091 4.258 4.350 -0.003 0.000 0.268 171 T C 1.588 176.281 174.700 -0.012 0.000 1.037 171 T CA 1.638 63.727 62.100 -0.018 0.000 1.144 171 T CB -0.308 68.544 68.868 -0.026 0.000 0.864 171 T HN 0.380 nan 8.240 nan 0.000 0.444 172 L N -0.022 121.195 121.223 -0.011 0.000 2.585 172 L HA 0.323 4.661 4.340 -0.003 0.000 0.226 172 L C 1.698 178.567 176.870 -0.002 0.000 1.113 172 L CA 0.147 54.984 54.840 -0.005 0.000 0.876 172 L CB -0.348 41.708 42.059 -0.005 0.000 1.072 172 L HN 0.443 nan 8.230 nan 0.000 0.468 173 G N 1.279 110.077 108.800 -0.004 0.000 2.273 173 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.280 173 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.280 173 G C 0.224 175.125 174.900 0.001 0.000 1.047 173 G CA 0.247 45.347 45.100 -0.001 0.000 0.869 173 G HN 0.497 nan 8.290 nan 0.000 0.502 174 A N -0.376 122.442 122.820 -0.003 0.000 2.295 174 A HA 0.696 5.015 4.320 -0.003 0.000 0.318 174 A C 0.349 177.929 177.584 -0.006 0.000 1.134 174 A CA -0.444 51.590 52.037 -0.004 0.000 0.827 174 A CB 0.781 19.775 19.000 -0.010 0.000 1.136 174 A HN 0.278 nan 8.150 nan 0.000 0.493 175 D N -0.266 120.131 120.400 -0.004 0.000 2.357 175 D HA 0.429 5.067 4.640 -0.003 0.000 0.242 175 D C -0.763 175.524 176.300 -0.021 0.000 1.153 175 D CA 0.341 54.338 54.000 -0.005 0.000 0.918 175 D CB 1.434 42.235 40.800 0.003 0.000 1.181 175 D HN 0.294 nan 8.370 nan 0.000 0.435 176 L N 1.411 122.622 121.223 -0.020 0.000 2.431 176 L HA 0.439 4.777 4.340 -0.003 0.000 0.266 176 L C -1.757 175.099 176.870 -0.022 0.000 0.978 176 L CA -0.523 54.300 54.840 -0.027 0.000 0.822 176 L CB 1.739 43.786 42.059 -0.020 0.000 1.310 176 L HN 0.192 nan 8.230 nan 0.000 0.409 177 I N 6.115 126.666 120.570 -0.032 0.000 2.478 177 I HA 0.365 4.533 4.170 -0.003 0.000 0.287 177 I C -0.904 175.214 176.117 0.001 0.000 1.042 177 I CA -0.407 60.887 61.300 -0.009 0.000 1.067 177 I CB 1.909 39.907 38.000 -0.005 0.000 1.233 177 I HN 0.541 nan 8.210 nan 0.000 0.431 178 L N 6.736 127.970 121.223 0.018 0.000 2.264 178 L HA 0.488 4.826 4.340 -0.003 0.000 0.287 178 L C -0.313 176.593 176.870 0.059 0.000 1.039 178 L CA -0.425 54.433 54.840 0.030 0.000 0.829 178 L CB 1.027 43.099 42.059 0.022 0.000 1.211 178 L HN 0.314 nan 8.230 nan 0.000 0.427 179 L N 3.427 124.709 121.223 0.099 0.000 2.289 179 L HA 0.539 4.877 4.340 -0.003 0.000 0.285 179 L C 0.407 177.433 176.870 0.260 0.000 1.049 179 L CA -0.052 54.894 54.840 0.176 0.000 0.804 179 L CB 1.609 43.820 42.059 0.253 0.000 1.195 179 L HN 0.731 nan 8.230 nan 0.000 0.428 180 S N -0.109 115.709 115.700 0.196 0.000 2.851 180 S HA 0.384 4.852 4.470 -0.003 0.000 0.313 180 S C 0.104 174.643 174.600 -0.102 0.000 1.163 180 S CA -0.863 57.455 58.200 0.197 0.000 0.850 180 S CB 1.635 64.880 63.200 0.075 0.000 1.245 180 S HN 0.542 nan 8.310 nan 0.000 0.558 181 D N 0.499 120.893 120.400 -0.010 0.000 2.312 181 D HA 0.083 4.721 4.640 -0.003 0.000 0.211 181 D C 1.054 177.122 176.300 -0.386 0.000 0.964 181 D CA 1.016 54.842 54.000 -0.290 0.000 0.877 181 D CB -0.221 40.586 40.800 0.012 0.000 0.924 181 D HN 0.510 nan 8.370 nan 0.000 0.515 182 V N -2.415 117.358 119.914 -0.235 0.000 2.919 182 V HA 0.467 4.585 4.120 -0.003 0.000 0.316 182 V C 0.405 176.401 176.094 -0.164 0.000 1.077 182 V CA -0.984 61.208 62.300 -0.181 0.000 0.977 182 V CB 2.062 33.831 31.823 -0.091 0.000 1.039 182 V HN -0.267 nan 8.190 nan 0.000 0.441 183 S N 2.583 118.214 115.700 -0.115 0.000 4.183 183 S HA 0.575 5.044 4.470 -0.003 0.000 0.195 183 S C 0.758 175.329 174.600 -0.049 0.000 1.421 183 S CA 0.558 58.713 58.200 -0.076 0.000 0.920 183 S CB -1.073 62.109 63.200 -0.030 0.000 1.525 183 S HN 1.960 nan 8.310 nan 0.000 0.447 184 G N 1.949 110.720 108.800 -0.049 0.000 2.615 184 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.218 184 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.218 184 G C -0.482 174.404 174.900 -0.024 0.000 1.339 184 G CA -0.890 44.193 45.100 -0.028 0.000 0.884 184 G HN 0.499 nan 8.290 nan 0.000 0.559 185 I N 1.150 121.710 120.570 -0.016 0.000 2.395 185 I HA 0.387 4.555 4.170 -0.003 0.000 0.289 185 I C 0.770 176.878 176.117 -0.014 0.000 1.023 185 I CA -0.351 60.942 61.300 -0.013 0.000 1.350 185 I CB 0.753 38.748 38.000 -0.008 0.000 1.409 185 I HN 0.355 nan 8.210 nan 0.000 0.507 186 L N 5.362 126.577 121.223 -0.014 0.000 2.343 186 L HA 0.375 4.714 4.340 -0.003 0.000 0.275 186 L C -0.041 176.823 176.870 -0.011 0.000 1.056 186 L CA -0.954 53.878 54.840 -0.014 0.000 0.804 186 L CB 1.138 43.188 42.059 -0.016 0.000 1.203 186 L HN 0.608 nan 8.230 nan 0.000 0.440 187 D N 0.736 121.129 120.400 -0.010 0.000 2.478 187 D HA 0.126 4.764 4.640 -0.003 0.000 0.274 187 D C 1.286 177.582 176.300 -0.007 0.000 1.234 187 D CA -0.256 53.739 54.000 -0.008 0.000 1.069 187 D CB 0.383 41.179 40.800 -0.008 0.000 1.113 187 D HN 0.545 nan 8.370 nan 0.000 0.571 188 G N -1.310 107.487 108.800 -0.006 0.000 2.498 188 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.219 188 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.219 188 G C 0.948 175.844 174.900 -0.006 0.000 1.119 188 G CA 0.383 45.480 45.100 -0.006 0.000 0.766 188 G HN 0.453 nan 8.290 nan 0.000 0.552 189 K N -0.349 120.047 120.400 -0.007 0.000 2.399 189 K HA 0.324 4.642 4.320 -0.003 0.000 0.204 189 K C 1.368 177.963 176.600 -0.010 0.000 1.023 189 K CA 0.244 56.526 56.287 -0.008 0.000 1.127 189 K CB 0.695 33.190 32.500 -0.008 0.000 0.856 189 K HN 0.203 nan 8.250 nan 0.000 0.514 190 G N 1.917 110.711 108.800 -0.010 0.000 2.153 190 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.252 190 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.252 190 G C -0.239 174.652 174.900 -0.015 0.000 0.994 190 G CA 0.140 45.233 45.100 -0.012 0.000 0.698 190 G HN 0.365 nan 8.290 nan 0.000 0.521 191 Q N -0.478 119.314 119.800 -0.014 0.000 2.230 191 Q HA 0.431 4.770 4.340 -0.003 0.000 0.253 191 Q C 0.703 176.693 176.000 -0.016 0.000 0.919 191 Q CA -0.904 54.890 55.803 -0.016 0.000 0.908 191 Q CB 1.508 30.237 28.738 -0.014 0.000 1.245 191 Q HN 0.432 nan 8.270 nan 0.000 0.437 192 R N 2.461 122.951 120.500 -0.018 0.000 2.585 192 R HA 0.059 4.397 4.340 -0.003 0.000 0.275 192 R C -0.834 175.457 176.300 -0.015 0.000 1.018 192 R CA 0.231 56.320 56.100 -0.018 0.000 1.072 192 R CB 0.224 30.513 30.300 -0.020 0.000 0.953 192 R HN 0.567 nan 8.270 nan 0.000 0.419 193 I N 5.244 125.806 120.570 -0.013 0.000 2.307 193 I HA 0.128 4.297 4.170 -0.003 0.000 0.289 193 I C 1.211 177.323 176.117 -0.009 0.000 1.021 193 I CA -0.320 60.974 61.300 -0.010 0.000 1.224 193 I CB 1.705 39.700 38.000 -0.008 0.000 1.376 193 I HN 0.855 nan 8.210 nan 0.000 0.470 194 A N 5.890 128.705 122.820 -0.009 0.000 1.883 194 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 194 A C 0.809 178.390 177.584 -0.005 0.000 1.186 194 A CA 1.337 53.370 52.037 -0.007 0.000 0.624 194 A CB -0.096 18.900 19.000 -0.007 0.000 0.822 194 A HN 0.742 nan 8.150 nan 0.000 0.444 195 E N -2.121 118.077 120.200 -0.004 0.000 2.288 195 E HA 0.597 4.946 4.350 -0.003 0.000 0.268 195 E C -1.287 175.312 176.600 -0.002 0.000 0.885 195 E CA -0.727 55.672 56.400 -0.002 0.000 0.767 195 E CB 1.883 31.583 29.700 -0.001 0.000 1.220 195 E HN 0.284 nan 8.360 nan 0.000 0.427 196 M N 1.658 121.257 119.600 -0.002 0.000 2.386 196 M HA 0.359 4.837 4.480 -0.003 0.000 0.293 196 M C -1.257 175.042 176.300 -0.001 0.000 1.120 196 M CA -0.224 55.075 55.300 -0.002 0.000 0.909 196 M CB 2.180 34.779 32.600 -0.002 0.000 1.661 196 M HN 0.599 nan 8.290 nan 0.000 0.452 197 T N 1.095 115.648 114.554 -0.001 0.000 2.907 197 T HA 0.850 5.198 4.350 -0.003 0.000 0.290 197 T C 0.703 175.402 174.700 -0.001 0.000 1.066 197 T CA -0.342 61.758 62.100 -0.001 0.000 1.012 197 T CB 1.306 70.174 68.868 -0.001 0.000 1.184 197 T HN 0.764 nan 8.240 nan 0.000 0.522 198 A N 0.629 123.448 122.820 -0.001 0.000 1.902 198 A HA 0.243 4.561 4.320 -0.003 0.000 0.217 198 A C 2.556 180.139 177.584 -0.002 0.000 1.181 198 A CA 1.967 54.003 52.037 -0.002 0.000 0.623 198 A CB -1.552 17.447 19.000 -0.002 0.000 0.818 198 A HN 1.293 nan 8.150 nan 0.000 0.443 199 A N -0.122 122.697 122.820 -0.001 0.000 1.877 199 A HA -0.196 4.123 4.320 -0.003 0.000 0.216 199 A C 2.161 179.744 177.584 -0.002 0.000 1.186 199 A CA 2.067 54.103 52.037 -0.002 0.000 0.620 199 A CB -0.500 18.499 19.000 -0.001 0.000 0.822 199 A HN 0.556 nan 8.150 nan 0.000 0.443 200 K N -0.362 120.036 120.400 -0.002 0.000 2.057 200 K HA -0.085 4.233 4.320 -0.003 0.000 0.207 200 K C 2.149 178.747 176.600 -0.002 0.000 1.049 200 K CA 1.228 57.514 56.287 -0.002 0.000 0.931 200 K CB -0.340 32.159 32.500 -0.002 0.000 0.714 200 K HN 0.358 nan 8.250 nan 0.000 0.440 201 A N 1.481 124.300 122.820 -0.002 0.000 1.902 201 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 201 A C 2.027 179.610 177.584 -0.002 0.000 1.181 201 A CA 1.889 53.925 52.037 -0.002 0.000 0.623 201 A CB -0.625 18.374 19.000 -0.002 0.000 0.818 201 A HN 0.631 nan 8.150 nan 0.000 0.443 202 E N -0.472 119.727 120.200 -0.002 0.000 2.051 202 E HA -0.293 4.055 4.350 -0.003 0.000 0.192 202 E C 2.222 178.821 176.600 -0.002 0.000 0.991 202 E CA 1.437 57.836 56.400 -0.002 0.000 0.799 202 E CB -0.246 29.453 29.700 -0.002 0.000 0.748 202 E HN 0.756 nan 8.360 nan 0.000 0.449 203 Q N 0.477 120.276 119.800 -0.002 0.000 2.030 203 Q HA -0.204 4.135 4.340 -0.003 0.000 0.204 203 Q C 2.436 178.435 176.000 -0.002 0.000 0.986 203 Q CA 1.812 57.613 55.803 -0.002 0.000 0.843 203 Q CB -0.185 28.552 28.738 -0.002 0.000 0.904 203 Q HN 0.414 nan 8.270 nan 0.000 0.420 204 L N 0.359 121.580 121.223 -0.002 0.000 2.131 204 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 204 L C 2.456 179.325 176.870 -0.002 0.000 1.092 204 L CA 0.799 55.638 54.840 -0.002 0.000 0.759 204 L CB -0.362 41.695 42.059 -0.003 0.000 0.903 204 L HN 0.320 nan 8.230 nan 0.000 0.435 205 I N -0.400 120.169 120.570 -0.001 0.000 2.286 205 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 205 I C 2.370 178.486 176.117 -0.001 0.000 1.104 205 I CA 1.114 62.414 61.300 -0.001 0.000 1.397 205 I CB -0.212 37.788 38.000 -0.001 0.000 1.072 205 I HN 0.263 nan 8.210 nan 0.000 0.417 206 E N 0.639 120.839 120.200 -0.001 0.000 2.153 206 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 206 E C 1.865 178.465 176.600 -0.001 0.000 0.988 206 E CA 0.984 57.383 56.400 -0.001 0.000 0.811 206 E CB -0.055 29.644 29.700 -0.001 0.000 0.746 206 E HN 0.582 nan 8.360 nan 0.000 0.466 207 Q N -0.703 119.097 119.800 -0.001 0.000 2.444 207 Q HA 0.075 4.413 4.340 -0.003 0.000 0.206 207 Q C 0.997 176.996 176.000 -0.001 0.000 0.948 207 Q CA 0.414 56.216 55.803 -0.001 0.000 0.946 207 Q CB 0.787 29.524 28.738 -0.002 0.000 1.027 207 Q HN 0.393 nan 8.270 nan 0.000 0.513 208 G N 0.981 109.781 108.800 -0.001 0.000 2.148 208 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.254 208 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.254 208 G C 0.739 175.638 174.900 -0.001 0.000 0.981 208 G CA 0.342 45.441 45.100 -0.001 0.000 0.670 208 G HN 0.310 nan 8.290 nan 0.000 0.528 209 I N 0.273 120.842 120.570 -0.002 0.000 2.233 209 I HA 0.140 4.308 4.170 -0.003 0.000 0.243 209 I C 1.849 177.965 176.117 -0.002 0.000 1.093 209 I CA 0.837 62.136 61.300 -0.002 0.000 1.380 209 I CB -0.708 37.290 38.000 -0.003 0.000 1.067 209 I HN 0.241 nan 8.210 nan 0.000 0.413 210 I N 2.075 122.644 120.570 -0.002 0.000 2.325 210 I HA 0.151 4.319 4.170 -0.003 0.000 0.291 210 I C 0.451 176.568 176.117 0.000 0.000 1.019 210 I CA -0.024 61.276 61.300 -0.001 0.000 1.302 210 I CB 0.966 38.965 38.000 -0.001 0.000 1.401 210 I HN 0.237 nan 8.210 nan 0.000 0.485 211 T N 0.530 115.085 114.554 0.001 0.000 2.778 211 T HA 0.466 4.814 4.350 -0.003 0.000 0.293 211 T C -0.207 174.496 174.700 0.004 0.000 1.144 211 T CA -0.284 61.817 62.100 0.003 0.000 1.010 211 T CB 2.099 70.969 68.868 0.003 0.000 1.325 211 T HN 0.830 nan 8.240 nan 0.000 0.515 212 D N 0.456 120.860 120.400 0.005 0.000 3.424 212 D HA -0.251 4.387 4.640 -0.003 0.000 0.162 212 D C 1.664 177.969 176.300 0.008 0.000 1.055 212 D CA 2.310 56.315 54.000 0.007 0.000 1.016 212 D CB -1.423 39.382 40.800 0.009 0.000 0.500 212 D HN 1.081 nan 8.370 nan 0.000 0.501 213 G N -1.598 107.208 108.800 0.011 0.000 2.501 213 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.220 213 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.220 213 G C 1.460 176.367 174.900 0.011 0.000 1.114 213 G CA 1.546 46.654 45.100 0.013 0.000 0.757 213 G HN 0.458 nan 8.290 nan 0.000 0.559 214 M N 0.391 119.996 119.600 0.009 0.000 2.319 214 M HA 0.254 4.732 4.480 -0.003 0.000 0.265 214 M C 2.148 178.450 176.300 0.004 0.000 1.068 214 M CA 0.765 56.069 55.300 0.006 0.000 1.118 214 M CB -0.320 32.282 32.600 0.004 0.000 1.395 214 M HN 0.226 nan 8.290 nan 0.000 0.435 215 I N -1.408 119.164 120.570 0.004 0.000 2.252 215 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 215 I C 1.986 178.105 176.117 0.002 0.000 1.102 215 I CA 0.753 62.054 61.300 0.002 0.000 1.385 215 I CB -0.375 37.626 38.000 0.002 0.000 1.064 215 I HN 0.032 nan 8.210 nan 0.000 0.414 216 V N 0.974 120.890 119.914 0.004 0.000 2.358 216 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 216 V C 2.504 178.600 176.094 0.003 0.000 1.047 216 V CA 1.773 64.075 62.300 0.003 0.000 1.035 216 V CB -0.621 31.205 31.823 0.004 0.000 0.658 216 V HN 0.397 nan 8.190 nan 0.000 0.452 217 K N -0.177 120.226 120.400 0.005 0.000 2.026 217 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 217 K C 2.212 178.814 176.600 0.003 0.000 1.048 217 K CA 1.702 57.993 56.287 0.006 0.000 0.929 217 K CB -0.303 32.203 32.500 0.010 0.000 0.713 217 K HN 0.286 nan 8.250 nan 0.000 0.439 218 V N 1.666 121.581 119.914 0.002 0.000 2.427 218 V HA -0.214 3.905 4.120 -0.003 0.000 0.248 218 V C 1.272 177.365 176.094 -0.001 0.000 1.051 218 V CA 2.068 64.368 62.300 0.001 0.000 1.048 218 V CB -0.474 31.349 31.823 -0.000 0.000 0.666 218 V HN 0.410 nan 8.190 nan 0.000 0.456 219 N N 0.697 119.397 118.700 -0.001 0.000 2.188 219 N HA -0.036 4.703 4.740 -0.003 0.000 0.184 219 N C 1.787 177.295 175.510 -0.003 0.000 1.018 219 N CA 1.556 54.605 53.050 -0.002 0.000 0.858 219 N CB -0.489 37.996 38.487 -0.002 0.000 0.989 219 N HN 0.568 nan 8.380 nan 0.000 0.426 220 A N 0.537 123.355 122.820 -0.003 0.000 1.898 220 A HA 0.110 4.428 4.320 -0.003 0.000 0.216 220 A C 2.261 179.842 177.584 -0.005 0.000 1.181 220 A CA 1.649 53.683 52.037 -0.005 0.000 0.620 220 A CB -0.954 18.043 19.000 -0.005 0.000 0.819 220 A HN 0.293 nan 8.150 nan 0.000 0.442 221 A N -0.225 122.593 122.820 -0.003 0.000 1.902 221 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 221 A C 2.166 179.748 177.584 -0.003 0.000 1.181 221 A CA 1.490 53.525 52.037 -0.002 0.000 0.623 221 A CB -0.630 18.369 19.000 -0.000 0.000 0.818 221 A HN 0.457 nan 8.150 nan 0.000 0.443 222 L N -0.546 120.675 121.223 -0.002 0.000 2.083 222 L HA -0.196 4.143 4.340 -0.003 0.000 0.209 222 L C 2.411 179.279 176.870 -0.004 0.000 1.083 222 L CA 1.623 56.461 54.840 -0.002 0.000 0.752 222 L CB -0.470 41.587 42.059 -0.002 0.000 0.899 222 L HN 0.432 nan 8.230 nan 0.000 0.433 223 D N 0.024 120.421 120.400 -0.005 0.000 2.117 223 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 223 D C 2.144 178.440 176.300 -0.007 0.000 0.987 223 D CA 1.442 55.438 54.000 -0.006 0.000 0.829 223 D CB 0.159 40.954 40.800 -0.008 0.000 0.961 223 D HN 0.239 nan 8.370 nan 0.000 0.460 224 A N 0.580 123.396 122.820 -0.007 0.000 1.902 224 A HA 0.055 4.373 4.320 -0.003 0.000 0.217 224 A C 2.405 179.986 177.584 -0.005 0.000 1.181 224 A CA 2.300 54.333 52.037 -0.007 0.000 0.623 224 A CB -1.047 17.948 19.000 -0.008 0.000 0.818 224 A HN 0.310 nan 8.150 nan 0.000 0.443 225 A N 0.846 123.664 122.820 -0.003 0.000 1.902 225 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 225 A C 2.227 179.810 177.584 -0.001 0.000 1.181 225 A CA 1.872 53.908 52.037 -0.001 0.000 0.623 225 A CB -0.522 18.477 19.000 -0.000 0.000 0.818 225 A HN 0.734 nan 8.150 nan 0.000 0.443 226 R N -1.545 118.954 120.500 -0.002 0.000 2.119 226 R HA 0.004 4.342 4.340 -0.003 0.000 0.222 226 R C 1.762 178.061 176.300 -0.003 0.000 1.088 226 R CA 1.686 57.784 56.100 -0.002 0.000 0.984 226 R CB -1.088 29.210 30.300 -0.003 0.000 0.884 226 R HN 0.270 nan 8.270 nan 0.000 0.447 227 T N 1.675 116.227 114.554 -0.004 0.000 2.812 227 T HA 0.073 4.422 4.350 -0.003 0.000 0.264 227 T C 1.744 176.441 174.700 -0.003 0.000 1.042 227 T CA 1.108 63.206 62.100 -0.005 0.000 1.140 227 T CB -0.032 68.832 68.868 -0.007 0.000 0.870 227 T HN 0.137 nan 8.240 nan 0.000 0.445 228 L N 0.073 121.295 121.223 -0.003 0.000 2.375 228 L HA 0.305 4.644 4.340 -0.003 0.000 0.215 228 L C 1.922 178.793 176.870 0.001 0.000 1.108 228 L CA 0.420 55.259 54.840 -0.001 0.000 0.830 228 L CB -0.421 41.638 42.059 -0.001 0.000 0.959 228 L HN 0.452 nan 8.230 nan 0.000 0.457 229 G N 1.087 109.888 108.800 0.001 0.000 2.176 229 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.252 229 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.252 229 G C 0.160 175.062 174.900 0.004 0.000 1.024 229 G CA 0.061 45.162 45.100 0.002 0.000 0.755 229 G HN 0.362 nan 8.290 nan 0.000 0.507 230 R N -0.452 120.051 120.500 0.004 0.000 2.744 230 R HA 0.505 4.843 4.340 -0.003 0.000 0.279 230 R C -2.785 173.518 176.300 0.006 0.000 0.977 230 R CA -2.063 54.041 56.100 0.007 0.000 0.906 230 R CB 2.072 32.377 30.300 0.008 0.000 1.197 230 R HN 0.025 nan 8.270 nan 0.000 0.463 231 P HA 0.114 nan 4.420 nan 0.000 0.271 231 P C -1.081 176.223 177.300 0.007 0.000 1.218 231 P CA -0.307 62.798 63.100 0.007 0.000 0.780 231 P CB 0.785 32.491 31.700 0.010 0.000 0.901 232 V N 2.974 122.891 119.914 0.005 0.000 2.656 232 V HA 0.333 4.451 4.120 -0.003 0.000 0.307 232 V C -0.363 175.734 176.094 0.005 0.000 1.051 232 V CA -0.550 61.752 62.300 0.003 0.000 0.893 232 V CB 2.104 33.927 31.823 0.000 0.000 0.999 232 V HN 0.473 nan 8.190 nan 0.000 0.426 233 D N 3.834 124.239 120.400 0.008 0.000 2.198 233 D HA 0.588 5.226 4.640 -0.003 0.000 0.247 233 D C -0.631 175.675 176.300 0.011 0.000 1.010 233 D CA -0.174 53.832 54.000 0.010 0.000 0.880 233 D CB 2.888 43.697 40.800 0.015 0.000 1.209 233 D HN 0.316 nan 8.370 nan 0.000 0.451 234 I N 1.530 122.104 120.570 0.007 0.000 2.382 234 I HA 0.532 4.700 4.170 -0.003 0.000 0.286 234 I C -0.096 176.020 176.117 -0.001 0.000 1.002 234 I CA -0.354 60.950 61.300 0.007 0.000 1.135 234 I CB 1.506 39.508 38.000 0.003 0.000 1.288 234 I HN 0.338 nan 8.210 nan 0.000 0.448 235 A N 4.284 127.106 122.820 0.003 0.000 2.552 235 A HA 0.785 5.104 4.320 -0.003 0.000 0.288 235 A C -0.882 176.669 177.584 -0.056 0.000 1.193 235 A CA -0.555 51.468 52.037 -0.023 0.000 0.713 235 A CB 1.964 20.958 19.000 -0.011 0.000 1.305 235 A HN 0.482 nan 8.150 nan 0.000 0.424 236 S N -0.377 115.244 115.700 -0.131 0.000 2.616 236 S HA 0.527 4.995 4.470 -0.003 0.000 0.277 236 S C 0.240 174.686 174.600 -0.256 0.000 1.234 236 S CA -0.173 57.839 58.200 -0.315 0.000 1.028 236 S CB 0.363 63.304 63.200 -0.432 0.000 0.988 236 S HN 0.986 nan 8.310 nan 0.000 0.522 237 W N 4.034 125.254 121.300 -0.133 0.000 3.127 237 W HA 0.294 4.952 4.660 -0.003 0.000 0.344 237 W C 0.977 177.384 176.519 -0.187 0.000 1.151 237 W CA -0.517 56.749 57.345 -0.131 0.000 1.765 237 W CB -0.392 29.015 29.460 -0.087 0.000 1.085 237 W HN 0.629 nan 8.180 nan 0.000 0.596 238 R N 0.621 120.663 120.500 -0.763 0.000 2.075 238 R HA -0.066 4.273 4.340 -0.003 0.000 0.232 238 R C 0.195 176.232 176.300 -0.438 0.000 1.126 238 R CA 0.970 56.619 56.100 -0.753 0.000 0.963 238 R CB -0.371 29.200 30.300 -1.214 0.000 0.858 238 R HN 0.090 nan 8.270 nan 0.000 0.435 239 H N -0.034 118.959 119.070 -0.129 0.000 2.741 239 H HA 0.236 4.790 4.556 -0.003 0.000 0.282 239 H C 0.807 176.097 175.328 -0.063 0.000 1.122 239 H CA -0.231 55.768 56.048 -0.082 0.000 1.293 239 H CB 1.222 30.924 29.762 -0.101 0.000 1.415 239 H HN 0.188 nan 8.280 nan 0.000 0.472 240 A N 4.079 126.941 122.820 0.069 0.000 1.903 240 A HA -0.261 4.057 4.320 -0.003 0.000 0.219 240 A C 2.225 179.809 177.584 -0.001 0.000 1.191 240 A CA 1.886 53.940 52.037 0.029 0.000 0.638 240 A CB -0.226 18.804 19.000 0.049 0.000 0.823 240 A HN 0.771 nan 8.150 nan 0.000 0.451 241 E N 0.194 120.403 120.200 0.015 0.000 2.265 241 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 241 E C 1.596 178.176 176.600 -0.032 0.000 0.996 241 E CA 1.616 58.012 56.400 -0.006 0.000 0.832 241 E CB -0.498 29.198 29.700 -0.007 0.000 0.756 241 E HN 0.822 nan 8.360 nan 0.000 0.491 242 Q N 0.188 119.965 119.800 -0.037 0.000 2.402 242 Q HA 0.191 4.529 4.340 -0.003 0.000 0.206 242 Q C 2.460 178.356 176.000 -0.173 0.000 0.919 242 Q CA 0.109 55.869 55.803 -0.072 0.000 0.923 242 Q CB 0.152 28.871 28.738 -0.032 0.000 1.048 242 Q HN 0.269 nan 8.270 nan 0.000 0.515 243 L N 0.841 121.919 121.223 -0.242 0.000 2.013 243 L HA -0.183 4.156 4.340 -0.003 0.000 0.212 243 L C -0.669 175.831 176.870 -0.616 0.000 1.073 243 L CA 1.505 56.017 54.840 -0.547 0.000 0.753 243 L CB -1.696 40.080 42.059 -0.471 0.000 0.890 243 L HN 0.155 nan 8.230 nan 0.000 0.432 244 P HA -0.169 nan 4.420 nan 0.000 0.214 244 P C 1.542 178.819 177.300 -0.038 0.000 1.163 244 P CA 1.859 64.903 63.100 -0.093 0.000 0.883 244 P CB -0.015 31.686 31.700 0.001 0.000 0.788 245 A N -0.813 121.978 122.820 -0.049 0.000 1.933 245 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 245 A C 2.118 179.695 177.584 -0.011 0.000 1.175 245 A CA 1.365 53.400 52.037 -0.002 0.000 0.628 245 A CB -1.675 17.318 19.000 -0.011 0.000 0.814 245 A HN 0.132 nan 8.150 nan 0.000 0.444 246 L N -0.550 120.609 121.223 -0.107 0.000 1.989 246 L HA -0.097 4.241 4.340 -0.003 0.000 0.211 246 L C 2.207 179.109 176.870 0.054 0.000 1.071 246 L CA 1.951 56.739 54.840 -0.087 0.000 0.749 246 L CB -1.005 40.920 42.059 -0.224 0.000 0.890 246 L HN 0.479 nan 8.230 nan 0.000 0.431 247 F N -0.870 119.029 119.950 -0.085 0.000 2.408 247 F HA -0.166 4.359 4.527 -0.003 0.000 0.300 247 F C 1.682 177.431 175.800 -0.085 0.000 1.090 247 F CA 0.588 58.463 58.000 -0.209 0.000 1.427 247 F CB -0.330 38.459 39.000 -0.352 0.000 1.070 247 F HN 0.324 nan 8.300 nan 0.000 0.549 248 N N -0.230 118.603 118.700 0.222 0.000 2.314 248 N HA 0.133 4.871 4.740 -0.003 0.000 0.200 248 N C 1.080 176.697 175.510 0.178 0.000 1.135 248 N CA 0.822 54.030 53.050 0.263 0.000 0.835 248 N CB 0.320 38.970 38.487 0.272 0.000 0.989 248 N HN 0.228 nan 8.380 nan 0.000 0.478 249 G N 0.136 109.011 108.800 0.125 0.000 2.176 249 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.232 249 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.232 249 G C 0.166 175.102 174.900 0.060 0.000 0.986 249 G CA 0.182 45.334 45.100 0.087 0.000 0.643 249 G HN 0.412 nan 8.290 nan 0.000 0.522 250 M N 3.447 123.079 119.600 0.053 0.000 2.227 250 M HA 0.403 4.881 4.480 -0.003 0.000 0.349 250 M C -1.758 174.552 176.300 0.017 0.000 1.443 250 M CA -1.636 53.682 55.300 0.030 0.000 1.110 250 M CB 0.607 33.220 32.600 0.022 0.000 1.773 250 M HN 0.038 nan 8.290 nan 0.000 0.463 251 P HA -0.008 nan 4.420 nan 0.000 0.264 251 P C -0.580 176.718 177.300 -0.003 0.000 1.229 251 P CA 0.129 63.233 63.100 0.006 0.000 0.780 251 P CB 0.569 32.273 31.700 0.006 0.000 0.808 252 M N 1.882 121.478 119.600 -0.008 0.000 2.308 252 M HA 0.250 4.728 4.480 -0.003 0.000 0.269 252 M C 1.143 177.433 176.300 -0.017 0.000 1.040 252 M CA 0.203 55.493 55.300 -0.017 0.000 1.024 252 M CB 0.394 32.977 32.600 -0.028 0.000 1.465 252 M HN 0.403 nan 8.290 nan 0.000 0.517 253 G N -0.103 108.689 108.800 -0.013 0.000 3.324 253 G HA2 0.344 4.302 3.960 -0.003 0.000 0.188 253 G HA3 0.344 4.302 3.960 -0.003 0.000 0.188 253 G C -0.918 173.976 174.900 -0.011 0.000 1.384 253 G CA -0.034 45.056 45.100 -0.016 0.000 0.841 253 G HN 0.132 nan 8.290 nan 0.000 0.758 254 T N 0.987 115.536 114.554 -0.009 0.000 2.770 254 T HA 0.553 4.901 4.350 -0.003 0.000 0.283 254 T C -0.325 174.374 174.700 -0.002 0.000 0.988 254 T CA -0.320 61.776 62.100 -0.006 0.000 0.957 254 T CB 1.695 70.559 68.868 -0.007 0.000 0.930 254 T HN 0.431 nan 8.240 nan 0.000 0.443 255 R N 3.942 124.442 120.500 -0.000 0.000 2.207 255 R HA 0.375 4.713 4.340 -0.003 0.000 0.334 255 R C -0.372 175.929 176.300 0.002 0.000 1.013 255 R CA -0.659 55.442 56.100 0.003 0.000 0.858 255 R CB 0.232 30.535 30.300 0.004 0.000 1.094 255 R HN 0.445 nan 8.270 nan 0.000 0.457 256 I N 7.031 127.603 120.570 0.002 0.000 2.352 256 I HA 0.137 4.305 4.170 -0.003 0.000 0.290 256 I C -0.041 176.077 176.117 0.002 0.000 1.036 256 I CA -0.331 60.970 61.300 0.001 0.000 1.336 256 I CB 0.762 38.763 38.000 0.001 0.000 1.407 256 I HN 0.585 nan 8.210 nan 0.000 0.497 257 L N 6.196 127.419 121.223 0.002 0.000 2.272 257 L HA 0.640 4.978 4.340 -0.003 0.000 0.289 257 L C 0.916 177.787 176.870 0.001 0.000 1.032 257 L CA -0.537 54.304 54.840 0.002 0.000 0.810 257 L CB 1.056 43.116 42.059 0.002 0.000 1.205 257 L HN 0.831 nan 8.230 nan 0.000 0.422 258 A N 0.000 122.821 122.820 0.002 0.000 2.254 258 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 258 A CA 0.000 52.038 52.037 0.001 0.000 0.836 258 A CB 0.000 19.000 19.000 0.001 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486