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 3cif_1_B DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SSTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSILDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 A N 2.889 125.701 122.820 -0.013 0.000 2.445 3 A HA 0.679 4.999 4.320 0.000 0.000 0.242 3 A C 0.820 178.397 177.584 -0.012 0.000 1.075 3 A CA -0.137 51.890 52.037 -0.018 0.000 0.777 3 A CB 0.025 19.007 19.000 -0.029 0.000 1.013 3 A HN 0.990 nan 8.150 nan 0.000 0.493 4 T N 0.021 114.568 114.554 -0.012 0.000 2.856 4 T HA 0.614 4.965 4.350 0.000 0.000 0.283 4 T C -0.679 174.006 174.700 -0.025 0.000 1.008 4 T CA -0.625 61.473 62.100 -0.003 0.000 0.997 4 T CB 1.154 70.033 68.868 0.018 0.000 0.992 4 T HN 0.679 nan 8.240 nan 0.000 0.454 5 L N 2.239 123.450 121.223 -0.019 0.000 2.365 5 L HA 0.824 5.164 4.340 0.000 0.000 0.273 5 L C 0.123 176.968 176.870 -0.042 0.000 1.000 5 L CA -0.149 54.656 54.840 -0.059 0.000 0.819 5 L CB 1.761 43.794 42.059 -0.043 0.000 1.284 5 L HN 1.062 nan 8.230 nan 0.000 0.418 6 G N 4.932 113.625 108.800 -0.178 0.000 2.388 6 G HA2 0.653 4.613 3.960 0.000 0.000 0.330 6 G HA3 0.653 4.613 3.960 0.000 0.000 0.330 6 G C -1.122 173.629 174.900 -0.248 0.000 1.142 6 G CA -0.483 44.512 45.100 -0.175 0.000 0.908 6 G HN 0.562 nan 8.290 nan 0.000 0.473 7 I N 1.560 122.168 120.570 0.064 0.000 2.389 7 I HA 0.206 4.376 4.170 0.000 0.000 0.288 7 I C -0.616 175.682 176.117 0.302 0.000 0.999 7 I CA -0.844 60.528 61.300 0.120 0.000 1.129 7 I CB 2.054 40.184 38.000 0.217 0.000 1.288 7 I HN 0.296 nan 8.210 nan 0.000 0.444 8 N N 4.753 123.595 118.700 0.237 0.000 2.437 8 N HA 0.590 5.330 4.740 0.000 0.000 0.259 8 N C -0.211 175.498 175.510 0.332 0.000 0.983 8 N CA 0.197 53.479 53.050 0.387 0.000 0.937 8 N CB 1.338 40.099 38.487 0.457 0.000 1.122 8 N HN 0.836 nan 8.380 nan 0.000 0.499 9 G N 3.057 112.062 108.800 0.341 0.000 3.110 9 G HA2 -0.213 3.747 3.960 0.000 0.000 0.506 9 G HA3 -0.213 3.747 3.960 0.000 0.000 0.506 9 G C -0.661 174.429 174.900 0.317 0.000 1.077 9 G CA -0.720 44.561 45.100 0.301 0.000 0.960 9 G HN 0.513 nan 8.290 nan 0.000 0.434 10 F N 3.786 123.806 119.950 0.118 0.000 2.752 10 F HA 0.531 5.058 4.527 0.000 0.000 0.332 10 F C 1.156 176.985 175.800 0.049 0.000 1.188 10 F CA -0.202 57.843 58.000 0.075 0.000 1.296 10 F CB -0.138 38.898 39.000 0.060 0.000 1.526 10 F HN 0.603 nan 8.300 nan 0.000 0.576 11 G N 1.028 109.827 108.800 -0.002 0.000 2.695 11 G HA2 0.156 4.116 3.960 0.000 0.000 0.213 11 G HA3 0.156 4.116 3.960 0.000 0.000 0.213 11 G C 1.045 175.870 174.900 -0.124 0.000 1.406 11 G CA -0.388 44.676 45.100 -0.060 0.000 1.049 11 G HN 0.112 nan 8.290 nan 0.000 0.573 12 R N -0.699 119.766 120.500 -0.058 0.000 2.096 12 R HA -0.064 4.276 4.340 0.000 0.000 0.240 12 R C 2.396 178.677 176.300 -0.033 0.000 1.139 12 R CA 0.907 56.983 56.100 -0.039 0.000 0.952 12 R CB -0.928 29.378 30.300 0.010 0.000 0.854 12 R HN 0.400 nan 8.270 nan 0.000 0.436 13 I N -0.237 120.336 120.570 0.006 0.000 2.233 13 I HA -0.071 4.099 4.170 0.000 0.000 0.243 13 I C 2.414 178.550 176.117 0.032 0.000 1.093 13 I CA 1.404 62.737 61.300 0.054 0.000 1.380 13 I CB -1.807 36.261 38.000 0.115 0.000 1.067 13 I HN 0.199 nan 8.210 nan 0.000 0.413 14 G N 1.133 109.947 108.800 0.022 0.000 2.446 14 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 14 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 14 G C 1.889 176.756 174.900 -0.055 0.000 1.168 14 G CA 0.457 45.593 45.100 0.060 0.000 0.771 14 G HN 0.325 nan 8.290 nan 0.000 0.551 15 R N -0.289 119.994 120.500 -0.361 0.000 2.090 15 R HA 0.150 4.490 4.340 0.000 0.000 0.228 15 R C 2.584 178.780 176.300 -0.175 0.000 1.110 15 R CA 0.688 56.471 56.100 -0.527 0.000 0.973 15 R CB -0.387 29.485 30.300 -0.714 0.000 0.869 15 R HN 0.342 nan 8.270 nan 0.000 0.440 16 L N 0.267 121.417 121.223 -0.122 0.000 2.240 16 L HA -0.069 4.271 4.340 0.000 0.000 0.211 16 L C 2.305 179.158 176.870 -0.028 0.000 1.106 16 L CA 0.440 55.228 54.840 -0.088 0.000 0.793 16 L CB -0.259 41.717 42.059 -0.139 0.000 0.927 16 L HN -0.007 nan 8.230 nan 0.000 0.446 17 V N 0.427 120.344 119.914 0.005 0.000 2.295 17 V HA -0.311 3.809 4.120 0.000 0.000 0.246 17 V C 2.408 178.533 176.094 0.051 0.000 1.049 17 V CA 1.813 64.129 62.300 0.027 0.000 1.024 17 V CB -0.245 31.605 31.823 0.044 0.000 0.648 17 V HN 0.361 nan 8.190 nan 0.000 0.447 18 L N -0.263 121.015 121.223 0.092 0.000 2.012 18 L HA -0.221 4.119 4.340 0.000 0.000 0.210 18 L C 2.826 179.777 176.870 0.135 0.000 1.073 18 L CA 1.844 56.765 54.840 0.135 0.000 0.748 18 L CB -0.337 41.864 42.059 0.236 0.000 0.891 18 L HN 0.205 nan 8.230 nan 0.000 0.431 19 R N -0.444 120.133 120.500 0.128 0.000 2.091 19 R HA -0.173 4.167 4.340 0.000 0.000 0.238 19 R C 2.268 178.621 176.300 0.090 0.000 1.136 19 R CA 1.335 57.540 56.100 0.176 0.000 0.959 19 R CB -0.575 29.801 30.300 0.127 0.000 0.856 19 R HN 0.545 nan 8.270 nan 0.000 0.437 20 A N 0.418 123.261 122.820 0.038 0.000 1.933 20 A HA -0.162 4.158 4.320 0.000 0.000 0.218 20 A C 2.384 179.978 177.584 0.018 0.000 1.175 20 A CA 1.303 53.346 52.037 0.009 0.000 0.628 20 A CB -0.640 18.352 19.000 -0.013 0.000 0.814 20 A HN 0.429 nan 8.150 nan 0.000 0.444 21 C N -0.865 118.458 119.300 0.038 0.000 2.440 21 C HA -0.054 4.406 4.460 0.000 0.000 0.278 21 C C 2.785 177.805 174.990 0.049 0.000 1.295 21 C CA 1.071 60.111 59.018 0.037 0.000 1.738 21 C CB -0.928 26.838 27.740 0.045 0.000 1.987 21 C HN 0.573 nan 8.230 nan 0.000 0.492 22 M N 0.640 120.292 119.600 0.086 0.000 2.358 22 M HA -0.089 4.391 4.480 0.000 0.000 0.264 22 M C 1.673 177.993 176.300 0.033 0.000 1.064 22 M CA 1.371 56.728 55.300 0.095 0.000 1.093 22 M CB -1.217 31.503 32.600 0.201 0.000 1.401 22 M HN 0.524 nan 8.290 nan 0.000 0.440 23 E N -0.102 120.107 120.200 0.015 0.000 2.502 23 E HA 0.042 4.392 4.350 0.000 0.000 0.194 23 E C 0.216 176.810 176.600 -0.011 0.000 1.062 23 E CA 0.163 56.556 56.400 -0.012 0.000 0.867 23 E CB 0.398 30.086 29.700 -0.020 0.000 0.888 23 E HN 0.425 nan 8.360 nan 0.000 0.510 24 R N -0.086 120.414 120.500 -0.001 0.000 2.803 24 R HA 0.278 4.618 4.340 0.000 0.000 0.276 24 R C 0.181 176.481 176.300 0.000 0.000 0.978 24 R CA -0.526 55.572 56.100 -0.005 0.000 0.939 24 R CB 1.017 31.312 30.300 -0.008 0.000 1.179 24 R HN -0.133 nan 8.270 nan 0.000 0.472 25 N N 0.419 119.117 118.700 -0.003 0.000 2.282 25 N HA -0.069 4.671 4.740 0.000 0.000 0.185 25 N C 0.060 175.569 175.510 -0.001 0.000 1.099 25 N CA 0.490 53.539 53.050 -0.001 0.000 0.878 25 N CB 0.475 38.960 38.487 -0.003 0.000 0.993 25 N HN 0.572 nan 8.380 nan 0.000 0.481 26 D N -0.766 119.631 120.400 -0.004 0.000 2.369 26 D HA 0.165 4.805 4.640 0.000 0.000 0.211 26 D C 0.263 176.558 176.300 -0.007 0.000 1.077 26 D CA -0.042 53.954 54.000 -0.006 0.000 0.842 26 D CB 0.593 41.388 40.800 -0.009 0.000 0.947 26 D HN 0.272 nan 8.370 nan 0.000 0.509 27 I N -0.301 120.267 120.570 -0.003 0.000 2.775 27 I HA 0.361 4.531 4.170 0.000 0.000 0.295 27 I C -1.715 174.407 176.117 0.008 0.000 1.287 27 I CA -0.239 61.059 61.300 -0.003 0.000 1.029 27 I CB 2.245 40.238 38.000 -0.011 0.000 1.282 27 I HN -0.211 nan 8.210 nan 0.000 0.426 28 T N 5.553 120.114 114.554 0.011 0.000 2.886 28 T HA 0.446 4.796 4.350 0.000 0.000 0.292 28 T C -0.808 173.909 174.700 0.028 0.000 1.012 28 T CA -0.522 61.592 62.100 0.024 0.000 0.982 28 T CB 1.952 70.835 68.868 0.025 0.000 1.018 28 T HN 0.247 nan 8.240 nan 0.000 0.451 29 V N 3.756 123.694 119.914 0.040 0.000 2.488 29 V HA 0.193 4.313 4.120 0.000 0.000 0.277 29 V C 1.336 177.459 176.094 0.049 0.000 1.046 29 V CA -0.035 62.294 62.300 0.047 0.000 0.986 29 V CB 0.937 32.798 31.823 0.062 0.000 0.989 29 V HN 0.907 nan 8.190 nan 0.000 0.475 30 V N 1.685 121.641 119.914 0.069 0.000 3.604 30 V HA 0.790 4.910 4.120 0.000 0.000 0.277 30 V C 0.490 176.649 176.094 0.109 0.000 1.399 30 V CA 0.583 62.929 62.300 0.077 0.000 1.034 30 V CB 0.247 32.122 31.823 0.086 0.000 0.824 30 V HN 0.905 nan 8.190 nan 0.000 0.439 31 A N 0.280 123.203 122.820 0.171 0.000 2.574 31 A HA 0.877 5.197 4.320 0.000 0.000 0.297 31 A C -1.330 176.419 177.584 0.274 0.000 1.062 31 A CA -0.507 51.682 52.037 0.253 0.000 0.686 31 A CB 1.728 21.042 19.000 0.524 0.000 1.285 31 A HN 0.321 nan 8.150 nan 0.000 0.403 32 I N 1.291 121.937 120.570 0.127 0.000 2.582 32 I HA 0.411 4.582 4.170 0.000 0.000 0.292 32 I C -0.626 175.561 176.117 0.116 0.000 1.066 32 I CA -0.614 60.727 61.300 0.069 0.000 1.053 32 I CB 2.607 40.404 38.000 -0.338 0.000 1.241 32 I HN 0.705 nan 8.210 nan 0.000 0.421 33 N N 3.827 122.672 118.700 0.242 0.000 2.346 33 N HA 0.455 5.195 4.740 0.000 0.000 0.289 33 N C -1.858 173.768 175.510 0.194 0.000 1.027 33 N CA -0.339 52.830 53.050 0.199 0.000 0.864 33 N CB 1.589 40.192 38.487 0.193 0.000 1.370 33 N HN 0.526 nan 8.380 nan 0.000 0.481 34 D N 3.684 124.157 120.400 0.121 0.000 2.548 34 D HA 0.200 4.840 4.640 0.000 0.000 0.214 34 D C -2.359 173.954 176.300 0.023 0.000 1.345 34 D CA -1.176 52.904 54.000 0.133 0.000 0.945 34 D CB 2.318 43.242 40.800 0.206 0.000 1.499 34 D HN 0.348 nan 8.370 nan 0.000 0.579 35 P HA 0.078 nan 4.420 nan 0.000 0.241 35 P C 0.772 177.831 177.300 -0.403 0.000 1.191 35 P CA 0.214 63.118 63.100 -0.327 0.000 0.771 35 P CB -0.010 31.371 31.700 -0.533 0.000 0.929 36 F N -0.647 119.353 119.950 0.082 0.000 2.668 36 F HA 0.438 4.965 4.527 0.000 0.000 0.297 36 F C 1.091 176.933 175.800 0.069 0.000 1.124 36 F CA 0.024 58.067 58.000 0.072 0.000 1.353 36 F CB 0.094 39.127 39.000 0.054 0.000 0.992 36 F HN -0.152 nan 8.300 nan 0.000 0.524 37 M N 1.904 121.610 119.600 0.175 0.000 2.265 37 M HA 0.162 4.642 4.480 0.000 0.000 0.251 37 M C -1.523 174.867 176.300 0.151 0.000 1.005 37 M CA -0.712 54.682 55.300 0.157 0.000 0.998 37 M CB 1.136 33.795 32.600 0.098 0.000 2.070 37 M HN 0.091 nan 8.290 nan 0.000 0.476 38 D N 2.698 123.221 120.400 0.205 0.000 2.377 38 D HA 0.059 4.699 4.640 0.000 0.000 0.245 38 D C 0.891 177.265 176.300 0.123 0.000 1.196 38 D CA -0.459 53.617 54.000 0.127 0.000 0.962 38 D CB 1.171 42.034 40.800 0.105 0.000 1.127 38 D HN 0.366 nan 8.370 nan 0.000 0.471 39 V N 0.745 120.688 119.914 0.049 0.000 2.392 39 V HA -0.281 3.839 4.120 0.000 0.000 0.249 39 V C 1.973 178.111 176.094 0.074 0.000 1.059 39 V CA 2.346 64.656 62.300 0.017 0.000 1.051 39 V CB -0.637 31.163 31.823 -0.039 0.000 0.658 39 V HN 0.542 nan 8.190 nan 0.000 0.455 40 E N -0.886 119.371 120.200 0.095 0.000 2.072 40 E HA -0.188 4.162 4.350 0.000 0.000 0.191 40 E C 2.052 178.789 176.600 0.230 0.000 0.985 40 E CA 1.573 58.042 56.400 0.115 0.000 0.801 40 E CB -0.424 29.311 29.700 0.058 0.000 0.750 40 E HN 0.758 nan 8.360 nan 0.000 0.452 41 Y N 0.520 120.889 120.300 0.115 0.000 2.200 41 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 41 Y C 1.988 178.044 175.900 0.259 0.000 1.137 41 Y CA 1.137 59.350 58.100 0.188 0.000 1.163 41 Y CB -0.356 38.197 38.460 0.153 0.000 0.988 41 Y HN 0.052 nan 8.280 nan 0.000 0.518 42 M N -0.979 118.832 119.600 0.353 0.000 2.080 42 M HA -0.273 4.207 4.480 0.000 0.000 0.260 42 M C 2.450 178.930 176.300 0.300 0.000 1.068 42 M CA 1.953 57.436 55.300 0.305 0.000 1.109 42 M CB -0.638 32.007 32.600 0.075 0.000 1.342 42 M HN 0.283 nan 8.290 nan 0.000 0.405 43 A N -0.396 122.546 122.820 0.202 0.000 1.883 43 A HA -0.254 4.067 4.320 0.000 0.000 0.217 43 A C 1.997 179.695 177.584 0.190 0.000 1.186 43 A CA 1.839 53.958 52.037 0.137 0.000 0.624 43 A CB -1.250 17.814 19.000 0.106 0.000 0.822 43 A HN 0.617 nan 8.150 nan 0.000 0.444 44 Y N 0.372 120.791 120.300 0.199 0.000 2.128 44 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 44 Y C 1.912 177.984 175.900 0.288 0.000 1.154 44 Y CA 2.015 60.282 58.100 0.279 0.000 1.149 44 Y CB -0.361 38.291 38.460 0.321 0.000 0.976 44 Y HN 0.200 nan 8.280 nan 0.000 0.505 45 L N -0.628 120.697 121.223 0.171 0.000 2.291 45 L HA -0.132 4.208 4.340 0.000 0.000 0.214 45 L C 2.234 179.056 176.870 -0.081 0.000 1.120 45 L CA 0.576 55.407 54.840 -0.016 0.000 0.799 45 L CB -0.430 41.660 42.059 0.052 0.000 0.925 45 L HN 0.338 nan 8.230 nan 0.000 0.446 46 L N -0.157 121.052 121.223 -0.023 0.000 2.068 46 L HA -0.128 4.212 4.340 0.000 0.000 0.204 46 L C 2.409 179.174 176.870 -0.174 0.000 1.076 46 L CA 1.732 56.497 54.840 -0.126 0.000 0.753 46 L CB -0.420 41.576 42.059 -0.105 0.000 0.910 46 L HN 0.027 nan 8.230 nan 0.000 0.439 47 K N -1.266 119.011 120.400 -0.204 0.000 2.063 47 K HA -0.144 4.176 4.320 0.000 0.000 0.208 47 K C -0.321 176.011 176.600 -0.446 0.000 1.048 47 K CA 1.377 57.462 56.287 -0.337 0.000 0.928 47 K CB -0.209 31.970 32.500 -0.534 0.000 0.713 47 K HN 0.191 nan 8.250 nan 0.000 0.442 48 Y N 0.073 120.296 120.300 -0.128 0.000 2.364 48 Y HA 0.301 4.851 4.550 0.000 0.000 0.340 48 Y C -0.516 175.309 175.900 -0.125 0.000 0.975 48 Y CA -1.377 56.637 58.100 -0.144 0.000 1.089 48 Y CB 1.579 39.870 38.460 -0.281 0.000 1.192 48 Y HN -0.105 nan 8.280 nan 0.000 0.454 49 D N 0.906 121.373 120.400 0.112 0.000 2.863 49 D HA 0.208 4.848 4.640 0.000 0.000 0.245 49 D C -0.096 176.241 176.300 0.061 0.000 1.211 49 D CA -0.172 53.874 54.000 0.076 0.000 0.888 49 D CB 2.143 43.011 40.800 0.113 0.000 1.483 49 D HN 0.542 nan 8.370 nan 0.000 0.533 50 S N 1.488 117.207 115.700 0.031 0.000 2.474 50 S HA -0.038 4.432 4.470 0.000 0.000 0.235 50 S C 1.626 176.201 174.600 -0.041 0.000 0.997 50 S CA 0.379 58.582 58.200 0.005 0.000 0.949 50 S CB 0.530 63.734 63.200 0.006 0.000 0.766 50 S HN 0.440 nan 8.310 nan 0.000 0.517 51 V N -0.202 119.658 119.914 -0.089 0.000 3.013 51 V HA 0.117 4.237 4.120 0.000 0.000 0.238 51 V C 1.123 177.003 176.094 -0.357 0.000 1.161 51 V CA 0.482 62.618 62.300 -0.273 0.000 1.170 51 V CB -0.188 31.369 31.823 -0.443 0.000 0.917 51 V HN 0.455 nan 8.190 nan 0.000 0.478 52 H N 0.525 119.605 119.070 0.016 0.000 2.520 52 H HA 0.474 5.030 4.556 0.000 0.000 0.284 52 H C 1.203 176.544 175.328 0.021 0.000 1.037 52 H CA 0.861 56.919 56.048 0.017 0.000 1.168 52 H CB 0.424 30.199 29.762 0.022 0.000 1.497 52 H HN 0.477 nan 8.280 nan 0.000 0.547 53 G N 1.587 110.441 108.800 0.090 0.000 2.782 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 53 G C -0.389 174.566 174.900 0.092 0.000 1.372 53 G CA -0.561 44.584 45.100 0.076 0.000 0.862 53 G HN 0.495 nan 8.290 nan 0.000 0.547 54 N N -0.491 118.254 118.700 0.074 0.000 2.407 54 N HA 0.272 5.012 4.740 0.000 0.000 0.250 54 N C 0.265 175.806 175.510 0.050 0.000 1.236 54 N CA -0.005 53.072 53.050 0.044 0.000 0.879 54 N CB 0.435 38.936 38.487 0.024 0.000 1.088 54 N HN 0.541 nan 8.380 nan 0.000 0.450 55 F N 2.328 122.216 119.950 -0.103 0.000 2.578 55 F HA -0.010 4.517 4.527 0.000 0.000 0.381 55 F C 0.632 176.399 175.800 -0.055 0.000 1.069 55 F CA -0.389 57.567 58.000 -0.073 0.000 1.231 55 F CB 0.112 39.059 39.000 -0.088 0.000 1.086 55 F HN 0.402 nan 8.300 nan 0.000 0.564 56 N N 4.426 122.690 118.700 -0.727 0.000 2.663 56 N HA 0.506 5.246 4.740 0.000 0.000 0.250 56 N C -0.188 174.812 175.510 -0.851 0.000 1.129 56 N CA 0.764 53.464 53.050 -0.584 0.000 0.995 56 N CB 0.015 38.283 38.487 -0.365 0.000 1.324 56 N HN 0.966 nan 8.380 nan 0.000 0.512 57 G N 0.279 108.762 108.800 -0.527 0.000 2.352 57 G HA2 0.163 4.123 3.960 0.000 0.000 0.283 57 G HA3 0.163 4.123 3.960 0.000 0.000 0.283 57 G C -1.337 173.642 174.900 0.131 0.000 1.308 57 G CA -0.398 44.565 45.100 -0.227 0.000 0.892 57 G HN 0.438 nan 8.290 nan 0.000 0.504 58 T N -1.975 112.716 114.554 0.228 0.000 2.797 58 T HA 0.712 5.062 4.350 0.000 0.000 0.279 58 T C -0.656 174.161 174.700 0.195 0.000 0.991 58 T CA -0.740 61.469 62.100 0.181 0.000 0.979 58 T CB 1.820 70.744 68.868 0.093 0.000 0.943 58 T HN 1.217 nan 8.240 nan 0.000 0.444 59 V N 3.263 123.243 119.914 0.110 0.000 2.483 59 V HA 0.598 4.718 4.120 0.000 0.000 0.297 59 V C -0.664 175.441 176.094 0.018 0.000 1.027 59 V CA -0.712 61.597 62.300 0.015 0.000 0.855 59 V CB 1.515 33.287 31.823 -0.085 0.000 0.995 59 V HN 0.925 nan 8.190 nan 0.000 0.424 60 E N 2.644 122.850 120.200 0.009 0.000 2.367 60 E HA 0.513 4.863 4.350 0.000 0.000 0.273 60 E C -1.196 175.402 176.600 -0.002 0.000 0.903 60 E CA -0.758 55.649 56.400 0.013 0.000 0.764 60 E CB 2.999 32.709 29.700 0.017 0.000 1.252 60 E HN 0.338 nan 8.360 nan 0.000 0.446 61 V N 1.626 121.542 119.914 0.004 0.000 2.488 61 V HA 0.156 4.276 4.120 0.000 0.000 0.277 61 V C 0.400 176.486 176.094 -0.015 0.000 1.046 61 V CA 0.069 62.363 62.300 -0.009 0.000 0.986 61 V CB 1.212 33.037 31.823 0.003 0.000 0.989 61 V HN 0.536 nan 8.190 nan 0.000 0.475 62 S N 4.290 119.972 115.700 -0.030 0.000 2.532 62 S HA 0.610 5.080 4.470 0.000 0.000 0.256 62 S C 0.628 175.204 174.600 -0.040 0.000 1.298 62 S CA 0.396 58.578 58.200 -0.030 0.000 1.166 62 S CB -0.011 63.170 63.200 -0.031 0.000 1.022 62 S HN 1.514 nan 8.310 nan 0.000 0.480 63 G N 5.249 114.031 108.800 -0.031 0.000 2.595 63 G HA2 -0.361 3.599 3.960 0.000 0.000 0.297 63 G HA3 -0.361 3.599 3.960 0.000 0.000 0.297 63 G C 0.589 175.463 174.900 -0.044 0.000 1.181 63 G CA 0.769 45.848 45.100 -0.035 0.000 0.963 63 G HN 0.957 nan 8.290 nan 0.000 0.541 64 K N 0.814 121.175 120.400 -0.065 0.000 2.358 64 K HA 0.402 4.722 4.320 0.000 0.000 0.197 64 K C -0.000 176.521 176.600 -0.131 0.000 1.025 64 K CA 0.639 56.876 56.287 -0.084 0.000 1.104 64 K CB 0.444 32.893 32.500 -0.086 0.000 0.855 64 K HN 0.431 nan 8.250 nan 0.000 0.531 65 D N 0.842 121.164 120.400 -0.129 0.000 2.442 65 D HA 0.339 4.979 4.640 0.000 0.000 0.254 65 D C -0.408 175.822 176.300 -0.118 0.000 1.069 65 D CA -0.576 53.326 54.000 -0.164 0.000 1.017 65 D CB 1.512 42.213 40.800 -0.166 0.000 1.172 65 D HN -0.008 nan 8.370 nan 0.000 0.561 66 L N 0.287 121.432 121.223 -0.129 0.000 2.334 66 L HA 0.405 4.745 4.340 0.000 0.000 0.275 66 L C -0.231 176.597 176.870 -0.069 0.000 1.036 66 L CA -0.772 54.010 54.840 -0.096 0.000 0.807 66 L CB 1.924 43.908 42.059 -0.125 0.000 1.231 66 L HN 0.314 nan 8.230 nan 0.000 0.438 67 C N 4.962 124.237 119.300 -0.042 0.000 2.291 67 C HA 0.618 5.078 4.460 0.000 0.000 0.322 67 C C -0.229 174.759 174.990 -0.003 0.000 1.205 67 C CA -0.530 58.476 59.018 -0.019 0.000 1.495 67 C CB -0.897 26.838 27.740 -0.008 0.000 2.127 67 C HN 0.614 nan 8.230 nan 0.000 0.452 68 I N 6.813 127.388 120.570 0.008 0.000 2.382 68 I HA 0.375 4.545 4.170 0.000 0.000 0.286 68 I C 0.097 176.268 176.117 0.090 0.000 1.002 68 I CA -0.213 61.116 61.300 0.048 0.000 1.135 68 I CB 1.088 39.097 38.000 0.015 0.000 1.288 68 I HN 0.641 nan 8.210 nan 0.000 0.448 69 N N 5.163 123.935 118.700 0.121 0.000 2.721 69 N HA -0.215 4.525 4.740 0.000 0.000 0.249 69 N C 0.944 176.486 175.510 0.053 0.000 1.072 69 N CA 1.394 54.499 53.050 0.091 0.000 0.710 69 N CB -0.913 37.634 38.487 0.100 0.000 0.993 69 N HN 1.191 nan 8.380 nan 0.000 0.547 70 G N -1.230 107.595 108.800 0.042 0.000 2.225 70 G HA2 -0.357 3.604 3.960 0.000 0.000 0.254 70 G HA3 -0.357 3.604 3.960 0.000 0.000 0.254 70 G C -0.060 174.852 174.900 0.020 0.000 0.988 70 G CA 0.792 45.908 45.100 0.026 0.000 0.625 70 G HN 0.787 nan 8.290 nan 0.000 0.527 71 K N 0.513 120.926 120.400 0.023 0.000 2.164 71 K HA 0.737 5.057 4.320 0.000 0.000 0.258 71 K C -0.148 176.454 176.600 0.003 0.000 0.951 71 K CA -0.956 55.340 56.287 0.015 0.000 0.844 71 K CB 2.891 35.404 32.500 0.022 0.000 1.099 71 K HN 0.113 nan 8.250 nan 0.000 0.435 72 V N 2.800 122.711 119.914 -0.005 0.000 2.470 72 V HA 0.076 4.196 4.120 0.000 0.000 0.276 72 V C -0.148 175.929 176.094 -0.029 0.000 1.040 72 V CA -0.638 61.649 62.300 -0.023 0.000 1.008 72 V CB 0.966 32.775 31.823 -0.023 0.000 0.990 72 V HN 0.533 nan 8.190 nan 0.000 0.477 73 V N 6.296 126.177 119.914 -0.056 0.000 2.334 73 V HA 0.349 4.470 4.120 0.000 0.000 0.281 73 V C 0.294 176.304 176.094 -0.141 0.000 1.016 73 V CA -1.111 61.146 62.300 -0.071 0.000 0.832 73 V CB 1.458 33.233 31.823 -0.080 0.000 0.999 73 V HN 0.737 nan 8.190 nan 0.000 0.439 74 K N 3.523 123.833 120.400 -0.150 0.000 2.401 74 K HA 0.374 4.694 4.320 0.000 0.000 0.278 74 K C -0.436 175.825 176.600 -0.565 0.000 1.018 74 K CA -0.033 56.042 56.287 -0.352 0.000 0.981 74 K CB 1.543 33.871 32.500 -0.287 0.000 0.933 74 K HN 0.403 nan 8.250 nan 0.000 0.477 75 V N 4.945 124.403 119.914 -0.759 0.000 2.495 75 V HA 0.472 4.592 4.120 0.000 0.000 0.298 75 V C -0.693 174.888 176.094 -0.855 0.000 1.031 75 V CA -0.729 61.194 62.300 -0.629 0.000 0.871 75 V CB 0.833 32.447 31.823 -0.347 0.000 0.988 75 V HN 0.499 nan 8.190 nan 0.000 0.432 76 F N 2.343 122.214 119.950 -0.131 0.000 2.611 76 F HA 0.654 5.181 4.527 0.000 0.000 0.324 76 F C 0.263 175.998 175.800 -0.109 0.000 1.061 76 F CA -0.897 57.019 58.000 -0.140 0.000 0.954 76 F CB 2.119 40.986 39.000 -0.220 0.000 1.301 76 F HN 0.256 nan 8.300 nan 0.000 0.482 77 Q N 1.207 121.066 119.800 0.098 0.000 2.506 77 Q HA 0.542 4.882 4.340 0.000 0.000 0.380 77 Q C -0.841 175.140 176.000 -0.031 0.000 0.867 77 Q CA -0.242 55.564 55.803 0.006 0.000 1.093 77 Q CB 1.469 30.196 28.738 -0.018 0.000 1.388 77 Q HN 0.625 nan 8.270 nan 0.000 0.400 78 A N 0.297 123.103 122.820 -0.023 0.000 2.301 78 A HA 0.381 4.701 4.320 0.000 0.000 0.298 78 A C 0.582 178.144 177.584 -0.037 0.000 1.185 78 A CA -0.380 51.623 52.037 -0.057 0.000 0.830 78 A CB 0.742 19.677 19.000 -0.108 0.000 1.112 78 A HN 0.362 nan 8.150 nan 0.000 0.508 79 K N 0.636 121.012 120.400 -0.040 0.000 2.167 79 K HA -0.045 4.275 4.320 0.000 0.000 0.203 79 K C -0.170 176.489 176.600 0.099 0.000 1.052 79 K CA 0.681 56.984 56.287 0.027 0.000 0.956 79 K CB 0.158 32.664 32.500 0.010 0.000 0.735 79 K HN 0.767 nan 8.250 nan 0.000 0.451 80 D N 0.745 121.145 120.400 0.001 0.000 2.313 80 D HA 0.085 4.725 4.640 0.000 0.000 0.239 80 D C -2.023 174.180 176.300 -0.163 0.000 1.142 80 D CA -2.517 51.443 54.000 -0.067 0.000 0.847 80 D CB 1.658 42.419 40.800 -0.064 0.000 1.082 80 D HN -0.186 nan 8.370 nan 0.000 0.480 81 P HA -0.102 nan 4.420 nan 0.000 0.218 81 P C 0.860 178.011 177.300 -0.250 0.000 1.148 81 P CA 1.068 63.937 63.100 -0.385 0.000 0.822 81 P CB 0.193 31.335 31.700 -0.931 0.000 0.784 82 A N -0.137 122.546 122.820 -0.229 0.000 2.121 82 A HA -0.147 4.173 4.320 0.000 0.000 0.218 82 A C 1.875 179.368 177.584 -0.151 0.000 1.154 82 A CA 1.253 53.200 52.037 -0.151 0.000 0.679 82 A CB -0.710 18.216 19.000 -0.122 0.000 0.795 82 A HN 0.099 nan 8.150 nan 0.000 0.458 83 E N -0.437 119.652 120.200 -0.184 0.000 2.479 83 E HA 0.141 4.491 4.350 0.000 0.000 0.193 83 E C -0.139 176.246 176.600 -0.358 0.000 1.049 83 E CA 0.040 56.312 56.400 -0.213 0.000 0.870 83 E CB 0.044 29.645 29.700 -0.165 0.000 0.944 83 E HN 0.676 nan 8.360 nan 0.000 0.492 84 I N 3.884 124.174 120.570 -0.467 0.000 2.352 84 I HA 0.088 4.258 4.170 0.000 0.000 0.290 84 I C -1.998 173.550 176.117 -0.948 0.000 1.036 84 I CA -1.900 58.858 61.300 -0.903 0.000 1.336 84 I CB 0.780 38.071 38.000 -1.182 0.000 1.407 84 I HN -0.282 nan 8.210 nan 0.000 0.497 85 P HA 0.055 nan 4.420 nan 0.000 0.231 85 P C 0.259 177.329 177.300 -0.383 0.000 1.811 85 P CA -0.170 62.594 63.100 -0.560 0.000 1.051 85 P CB -0.192 31.235 31.700 -0.454 0.000 1.951 86 W N 1.943 123.166 121.300 -0.129 0.000 2.355 86 W HA -0.113 4.547 4.660 0.000 0.000 0.309 86 W C 2.529 179.043 176.519 -0.009 0.000 1.206 86 W CA 1.137 58.459 57.345 -0.037 0.000 1.284 86 W CB -1.206 28.244 29.460 -0.017 0.000 1.145 86 W HN 0.217 nan 8.180 nan 0.000 0.502 87 G N 0.389 109.312 108.800 0.204 0.000 2.433 87 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 87 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 87 G C 1.644 176.596 174.900 0.086 0.000 1.186 87 G CA 1.549 46.722 45.100 0.121 0.000 0.779 87 G HN 0.318 nan 8.290 nan 0.000 0.543 88 A N 0.575 123.426 122.820 0.051 0.000 1.978 88 A HA 0.025 4.345 4.320 0.000 0.000 0.220 88 A C 2.621 180.255 177.584 0.082 0.000 1.170 88 A CA 2.225 54.288 52.037 0.044 0.000 0.636 88 A CB -0.439 18.567 19.000 0.010 0.000 0.810 88 A HN 0.314 nan 8.150 nan 0.000 0.448 89 S N -1.874 113.901 115.700 0.125 0.000 2.489 89 S HA 0.301 4.772 4.470 0.000 0.000 0.228 89 S C 1.483 176.172 174.600 0.148 0.000 0.995 89 S CA 0.982 59.289 58.200 0.179 0.000 0.934 89 S CB -0.018 63.359 63.200 0.295 0.000 0.771 89 S HN 1.673 nan 8.310 nan 0.000 0.522 90 G N 0.972 109.851 108.800 0.132 0.000 2.141 90 G HA2 -0.141 3.819 3.960 0.000 0.000 0.231 90 G HA3 -0.141 3.819 3.960 0.000 0.000 0.231 90 G C 0.041 175.004 174.900 0.105 0.000 0.984 90 G CA -0.148 45.012 45.100 0.099 0.000 0.660 90 G HN 0.821 nan 8.290 nan 0.000 0.525 91 A N -0.119 122.798 122.820 0.161 0.000 2.302 91 A HA 0.720 5.040 4.320 0.000 0.000 0.295 91 A C 1.076 178.686 177.584 0.044 0.000 1.235 91 A CA 0.673 52.783 52.037 0.122 0.000 0.876 91 A CB 0.461 19.603 19.000 0.236 0.000 1.133 91 A HN 0.479 nan 8.150 nan 0.000 0.533 92 Q N 1.893 121.687 119.800 -0.010 0.000 2.089 92 Q HA 0.170 4.510 4.340 0.000 0.000 0.195 92 Q C -0.224 175.721 176.000 -0.092 0.000 0.963 92 Q CA 0.993 56.777 55.803 -0.031 0.000 0.834 92 Q CB 0.120 28.844 28.738 -0.022 0.000 0.906 92 Q HN 0.819 nan 8.270 nan 0.000 0.452 93 I N 0.729 121.217 120.570 -0.136 0.000 2.474 93 I HA 0.261 4.431 4.170 0.000 0.000 0.294 93 I C -0.965 174.955 176.117 -0.328 0.000 1.005 93 I CA -0.923 60.264 61.300 -0.189 0.000 1.113 93 I CB 2.215 40.135 38.000 -0.134 0.000 1.289 93 I HN -0.181 nan 8.210 nan 0.000 0.436 94 V N 5.074 124.725 119.914 -0.439 0.000 2.398 94 V HA 0.168 4.288 4.120 0.000 0.000 0.286 94 V C -0.166 175.687 176.094 -0.402 0.000 1.026 94 V CA -0.690 61.210 62.300 -0.667 0.000 0.868 94 V CB 1.642 32.765 31.823 -1.167 0.000 0.982 94 V HN 0.891 nan 8.190 nan 0.000 0.443 95 C N 5.533 124.653 119.300 -0.300 0.000 2.416 95 C HA 0.381 4.841 4.460 0.000 0.000 0.355 95 C C 0.607 175.542 174.990 -0.090 0.000 1.211 95 C CA -0.526 58.413 59.018 -0.131 0.000 1.699 95 C CB -0.744 26.968 27.740 -0.047 0.000 2.310 95 C HN 0.921 nan 8.230 nan 0.000 0.539 96 E N 3.552 123.732 120.200 -0.034 0.000 1.893 96 E HA 0.216 4.566 4.350 0.000 0.000 0.269 96 E C 0.537 177.235 176.600 0.163 0.000 1.129 96 E CA 0.047 56.506 56.400 0.100 0.000 0.904 96 E CB 0.111 29.914 29.700 0.173 0.000 1.077 96 E HN 0.767 nan 8.360 nan 0.000 0.407 97 S N 1.295 117.102 115.700 0.178 0.000 2.661 97 S HA 0.049 4.519 4.470 0.000 0.000 0.245 97 S C 1.035 175.732 174.600 0.162 0.000 1.117 97 S CA 0.012 58.308 58.200 0.160 0.000 1.091 97 S CB -0.053 63.234 63.200 0.145 0.000 0.887 97 S HN 0.404 nan 8.310 nan 0.000 0.491 98 T N -2.422 112.249 114.554 0.195 0.000 3.035 98 T HA 0.395 4.745 4.350 0.000 0.000 0.259 98 T C 1.841 176.565 174.700 0.041 0.000 1.078 98 T CA 0.989 63.180 62.100 0.152 0.000 1.132 98 T CB -0.588 68.397 68.868 0.195 0.000 0.900 98 T HN 1.329 nan 8.240 nan 0.000 0.480 99 G N 0.704 109.522 108.800 0.031 0.000 2.179 99 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 99 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 99 G C 0.832 175.679 174.900 -0.089 0.000 0.977 99 G CA 0.633 45.721 45.100 -0.019 0.000 0.641 99 G HN 1.563 nan 8.290 nan 0.000 0.533 100 V N -3.822 115.961 119.914 -0.219 0.000 3.432 100 V HA 0.709 4.829 4.120 0.000 0.000 0.298 100 V C 0.529 176.305 176.094 -0.529 0.000 1.464 100 V CA 0.111 62.163 62.300 -0.413 0.000 1.046 100 V CB -0.259 31.228 31.823 -0.560 0.000 0.887 100 V HN 0.352 nan 8.190 nan 0.000 0.441 101 F N 1.937 121.940 119.950 0.089 0.000 2.597 101 F HA 0.451 4.978 4.527 0.000 0.000 0.336 101 F C 1.264 177.112 175.800 0.080 0.000 1.432 101 F CA -0.242 57.809 58.000 0.084 0.000 1.120 101 F CB 0.562 39.628 39.000 0.109 0.000 1.253 101 F HN 0.135 nan 8.300 nan 0.000 0.546 102 T N -2.878 111.777 114.554 0.169 0.000 3.273 102 T HA 0.233 4.583 4.350 0.000 0.000 0.254 102 T C 0.502 175.261 174.700 0.098 0.000 1.002 102 T CA -0.073 62.097 62.100 0.117 0.000 0.913 102 T CB -0.602 68.303 68.868 0.061 0.000 1.056 102 T HN 0.279 nan 8.240 nan 0.000 0.576 103 T N -2.705 111.922 114.554 0.122 0.000 2.916 103 T HA 0.482 4.832 4.350 0.000 0.000 0.292 103 T C 0.781 175.540 174.700 0.099 0.000 1.055 103 T CA -0.872 61.284 62.100 0.093 0.000 1.009 103 T CB 2.491 71.408 68.868 0.082 0.000 1.118 103 T HN 0.083 nan 8.240 nan 0.000 0.497 104 E N 0.437 120.686 120.200 0.082 0.000 2.085 104 E HA -0.243 4.107 4.350 0.000 0.000 0.194 104 E C 1.765 178.409 176.600 0.073 0.000 0.994 104 E CA 1.631 58.082 56.400 0.086 0.000 0.801 104 E CB -0.025 29.728 29.700 0.089 0.000 0.743 104 E HN 0.849 nan 8.360 nan 0.000 0.453 105 E N -0.135 120.103 120.200 0.065 0.000 2.085 105 E HA -0.227 4.123 4.350 0.000 0.000 0.194 105 E C 1.862 178.484 176.600 0.036 0.000 0.994 105 E CA 1.259 57.688 56.400 0.049 0.000 0.801 105 E CB 0.201 29.931 29.700 0.050 0.000 0.743 105 E HN 0.060 nan 8.360 nan 0.000 0.453 106 K N -0.321 120.119 120.400 0.066 0.000 2.098 106 K HA 0.042 4.362 4.320 0.000 0.000 0.203 106 K C 2.000 178.568 176.600 -0.054 0.000 1.051 106 K CA 0.937 57.255 56.287 0.052 0.000 0.957 106 K CB -0.231 32.423 32.500 0.257 0.000 0.738 106 K HN 0.122 nan 8.250 nan 0.000 0.447 107 A N 1.826 124.681 122.820 0.058 0.000 2.014 107 A HA -0.104 4.216 4.320 0.000 0.000 0.218 107 A C 2.160 179.791 177.584 0.078 0.000 1.163 107 A CA 1.800 53.899 52.037 0.104 0.000 0.652 107 A CB -0.492 18.619 19.000 0.185 0.000 0.808 107 A HN 0.383 nan 8.150 nan 0.000 0.449 108 S N -0.031 115.694 115.700 0.042 0.000 2.515 108 S HA 0.029 4.499 4.470 0.000 0.000 0.231 108 S C 1.615 176.215 174.600 -0.001 0.000 0.987 108 S CA 0.842 59.071 58.200 0.047 0.000 0.936 108 S CB -0.661 62.570 63.200 0.052 0.000 0.766 108 S HN 0.479 nan 8.310 nan 0.000 0.528 109 L N 0.813 121.973 121.223 -0.105 0.000 2.191 109 L HA -0.091 4.250 4.340 0.000 0.000 0.212 109 L C 2.660 179.463 176.870 -0.112 0.000 1.103 109 L CA 1.135 55.880 54.840 -0.158 0.000 0.769 109 L CB -0.865 41.025 42.059 -0.282 0.000 0.908 109 L HN 0.413 nan 8.230 nan 0.000 0.438 110 H N 0.236 119.334 119.070 0.047 0.000 2.456 110 H HA -0.083 4.473 4.556 0.000 0.000 0.296 110 H C 2.297 177.722 175.328 0.161 0.000 1.079 110 H CA 1.174 57.328 56.048 0.177 0.000 1.322 110 H CB -0.027 29.766 29.762 0.051 0.000 1.388 110 H HN 0.390 nan 8.280 nan 0.000 0.538 111 L N 0.352 121.679 121.223 0.173 0.000 2.217 111 L HA -0.115 4.225 4.340 0.000 0.000 0.211 111 L C 2.323 179.249 176.870 0.092 0.000 1.107 111 L CA 0.835 55.745 54.840 0.116 0.000 0.783 111 L CB -0.237 41.868 42.059 0.077 0.000 0.919 111 L HN 0.102 nan 8.230 nan 0.000 0.442 112 K N 0.457 120.897 120.400 0.066 0.000 2.147 112 K HA -0.082 4.238 4.320 0.000 0.000 0.205 112 K C 1.882 178.502 176.600 0.033 0.000 1.049 112 K CA 1.239 57.544 56.287 0.029 0.000 0.936 112 K CB -0.312 32.184 32.500 -0.008 0.000 0.722 112 K HN 0.371 nan 8.250 nan 0.000 0.446 113 G N -0.606 108.241 108.800 0.079 0.000 3.088 113 G HA2 0.202 4.162 3.960 0.000 0.000 0.212 113 G HA3 0.202 4.162 3.960 0.000 0.000 0.212 113 G C 0.759 175.727 174.900 0.113 0.000 1.173 113 G CA 0.317 45.446 45.100 0.048 0.000 0.779 113 G HN 0.389 nan 8.290 nan 0.000 0.540 114 G N -1.338 107.542 108.800 0.133 0.000 2.179 114 G HA2 0.129 4.089 3.960 0.000 0.000 0.220 114 G HA3 0.129 4.089 3.960 0.000 0.000 0.220 114 G C 0.604 175.584 174.900 0.134 0.000 0.990 114 G CA 0.109 45.277 45.100 0.114 0.000 0.646 114 G HN 1.282 nan 8.290 nan 0.000 0.517 115 A N 0.116 123.045 122.820 0.182 0.000 2.483 115 A HA 0.626 4.946 4.320 0.000 0.000 0.238 115 A C 1.436 179.039 177.584 0.032 0.000 1.070 115 A CA 1.066 53.139 52.037 0.061 0.000 0.770 115 A CB 0.458 19.399 19.000 -0.098 0.000 1.008 115 A HN 0.162 nan 8.150 nan 0.000 0.497 116 K N 0.565 120.964 120.400 -0.002 0.000 2.168 116 K HA 0.138 4.458 4.320 0.000 0.000 0.201 116 K C 0.082 176.691 176.600 0.016 0.000 1.049 116 K CA 1.081 57.376 56.287 0.013 0.000 0.974 116 K CB 0.057 32.563 32.500 0.009 0.000 0.792 116 K HN 0.607 nan 8.250 nan 0.000 0.463 117 K N 0.834 121.222 120.400 -0.020 0.000 2.435 117 K HA 0.466 4.787 4.320 0.000 0.000 0.251 117 K C -0.860 175.698 176.600 -0.070 0.000 0.954 117 K CA -0.797 55.485 56.287 -0.008 0.000 0.820 117 K CB 2.826 35.322 32.500 -0.005 0.000 1.292 117 K HN -0.276 nan 8.250 nan 0.000 0.436 118 V N 2.718 122.614 119.914 -0.029 0.000 2.638 118 V HA 0.503 4.623 4.120 0.000 0.000 0.306 118 V C -0.367 175.713 176.094 -0.024 0.000 1.052 118 V CA -0.855 61.408 62.300 -0.062 0.000 0.885 118 V CB 1.865 33.700 31.823 0.020 0.000 0.999 118 V HN 0.595 nan 8.190 nan 0.000 0.424 119 I N 5.313 125.849 120.570 -0.057 0.000 2.354 119 I HA 0.441 4.611 4.170 0.000 0.000 0.286 119 I C -0.221 175.910 176.117 0.023 0.000 1.007 119 I CA -0.352 60.937 61.300 -0.018 0.000 1.167 119 I CB 1.441 39.411 38.000 -0.050 0.000 1.320 119 I HN 0.444 nan 8.210 nan 0.000 0.458 120 I N 5.222 125.831 120.570 0.065 0.000 2.533 120 I HA -0.004 4.166 4.170 0.000 0.000 0.284 120 I C 1.285 177.479 176.117 0.129 0.000 1.109 120 I CA 0.174 61.536 61.300 0.103 0.000 1.412 120 I CB 1.086 39.148 38.000 0.103 0.000 1.396 120 I HN 0.671 nan 8.210 nan 0.000 0.543 121 S N 5.205 121.003 115.700 0.162 0.000 2.871 121 S HA 0.564 5.034 4.470 0.000 0.000 0.254 121 S C 0.117 174.835 174.600 0.196 0.000 1.088 121 S CA -0.256 58.108 58.200 0.274 0.000 1.166 121 S CB -0.276 63.089 63.200 0.275 0.000 0.826 121 S HN 0.751 nan 8.310 nan 0.000 0.471 122 A N 0.825 123.730 122.820 0.141 0.000 2.601 122 A HA 0.740 5.060 4.320 0.000 0.000 0.291 122 A C -3.366 174.246 177.584 0.047 0.000 1.075 122 A CA -1.648 50.417 52.037 0.047 0.000 0.671 122 A CB 0.268 19.276 19.000 0.012 0.000 1.277 122 A HN 0.260 nan 8.150 nan 0.000 0.417 123 P HA 0.262 nan 4.420 nan 0.000 0.267 123 P C -2.401 174.900 177.300 0.001 0.000 1.205 123 P CA -0.388 62.711 63.100 -0.002 0.000 0.765 123 P CB -0.081 31.608 31.700 -0.018 0.000 0.828 124 P HA 0.146 nan 4.420 nan 0.000 0.274 124 P C 0.271 177.573 177.300 0.003 0.000 1.237 124 P CA -0.157 62.949 63.100 0.009 0.000 0.793 124 P CB 1.239 32.939 31.700 0.000 0.000 0.977 125 K N 0.019 120.428 120.400 0.015 0.000 2.365 125 K HA -0.015 4.306 4.320 0.000 0.000 0.197 125 K C 0.845 177.451 176.600 0.010 0.000 1.042 125 K CA 0.859 57.151 56.287 0.010 0.000 0.987 125 K CB 0.052 32.562 32.500 0.017 0.000 0.779 125 K HN 0.624 nan 8.250 nan 0.000 0.484 126 D N -1.213 119.195 120.400 0.014 0.000 2.535 126 D HA 0.012 4.652 4.640 0.000 0.000 0.240 126 D C 0.111 176.411 176.300 -0.000 0.000 1.200 126 D CA -0.510 53.499 54.000 0.014 0.000 1.088 126 D CB -0.246 40.572 40.800 0.029 0.000 1.197 126 D HN -0.303 nan 8.370 nan 0.000 0.620 127 N N -1.211 117.492 118.700 0.005 0.000 2.279 127 N HA 0.209 4.949 4.740 0.000 0.000 0.226 127 N C -0.759 174.726 175.510 -0.042 0.000 1.126 127 N CA -0.191 52.851 53.050 -0.014 0.000 0.846 127 N CB 0.343 38.835 38.487 0.009 0.000 1.050 127 N HN 0.126 nan 8.380 nan 0.000 0.502 128 V N 3.370 123.261 119.914 -0.037 0.000 2.584 128 V HA 0.002 4.122 4.120 0.000 0.000 0.303 128 V C -1.769 174.200 176.094 -0.209 0.000 1.035 128 V CA -0.751 61.499 62.300 -0.082 0.000 1.172 128 V CB 0.181 31.991 31.823 -0.021 0.000 0.896 128 V HN 0.224 nan 8.190 nan 0.000 0.486 129 P HA 0.139 nan 4.420 nan 0.000 0.271 129 P C -0.547 176.361 177.300 -0.652 0.000 1.220 129 P CA -0.013 62.723 63.100 -0.607 0.000 0.768 129 P CB 0.585 31.717 31.700 -0.947 0.000 0.848 130 M N 3.549 122.785 119.600 -0.607 0.000 2.209 130 M HA 0.336 4.816 4.480 0.000 0.000 0.355 130 M C -0.674 175.234 176.300 -0.652 0.000 1.171 130 M CA -0.354 54.671 55.300 -0.458 0.000 1.069 130 M CB 0.839 33.306 32.600 -0.221 0.000 1.622 130 M HN 0.290 nan 8.290 nan 0.000 0.459 131 Y N 1.507 121.772 120.300 -0.059 0.000 2.376 131 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 131 Y C -0.425 175.432 175.900 -0.073 0.000 0.965 131 Y CA -1.033 57.028 58.100 -0.064 0.000 1.078 131 Y CB 1.532 39.949 38.460 -0.072 0.000 1.193 131 Y HN 0.281 nan 8.280 nan 0.000 0.452 132 V N 5.022 124.979 119.914 0.072 0.000 2.409 132 V HA 0.282 4.403 4.120 0.000 0.000 0.291 132 V C -0.091 175.986 176.094 -0.028 0.000 1.020 132 V CA -1.074 61.230 62.300 0.006 0.000 0.848 132 V CB 1.253 33.072 31.823 -0.006 0.000 0.990 132 V HN 0.706 nan 8.190 nan 0.000 0.430 133 M N 3.438 122.995 119.600 -0.071 0.000 2.260 133 M HA 0.201 4.681 4.480 0.000 0.000 0.348 133 M C 1.438 177.687 176.300 -0.085 0.000 1.342 133 M CA 1.313 56.543 55.300 -0.117 0.000 1.040 133 M CB -0.572 31.950 32.600 -0.129 0.000 1.810 133 M HN 1.086 nan 8.290 nan 0.000 0.453 134 G N 2.669 111.409 108.800 -0.100 0.000 2.179 134 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 134 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 134 G C 0.467 175.342 174.900 -0.043 0.000 0.977 134 G CA 0.320 45.382 45.100 -0.063 0.000 0.641 134 G HN 0.555 nan 8.290 nan 0.000 0.533 135 V N 0.195 120.086 119.914 -0.039 0.000 3.134 135 V HA 0.240 4.360 4.120 0.000 0.000 0.222 135 V C 1.562 177.654 176.094 -0.003 0.000 1.247 135 V CA 1.600 63.889 62.300 -0.019 0.000 1.281 135 V CB 0.356 32.171 31.823 -0.014 0.000 1.169 135 V HN 0.633 nan 8.190 nan 0.000 0.512 136 N N 0.383 119.094 118.700 0.019 0.000 2.081 136 N HA -0.033 4.707 4.740 0.000 0.000 0.230 136 N C 0.916 176.508 175.510 0.136 0.000 1.351 136 N CA 0.483 53.577 53.050 0.074 0.000 0.840 136 N CB -0.839 37.700 38.487 0.088 0.000 1.189 136 N HN 0.556 nan 8.380 nan 0.000 0.503 137 N N 1.233 119.941 118.700 0.013 0.000 2.364 137 N HA -0.162 4.578 4.740 0.000 0.000 0.183 137 N C 0.966 176.367 175.510 -0.182 0.000 1.022 137 N CA 1.850 54.825 53.050 -0.124 0.000 0.883 137 N CB -0.684 37.587 38.487 -0.360 0.000 0.965 137 N HN 0.310 nan 8.380 nan 0.000 0.438 138 T N -2.049 112.452 114.554 -0.089 0.000 3.072 138 T HA 0.056 4.406 4.350 0.000 0.000 0.266 138 T C 1.318 176.102 174.700 0.140 0.000 1.127 138 T CA 0.504 62.644 62.100 0.067 0.000 1.107 138 T CB -0.148 68.749 68.868 0.048 0.000 0.910 138 T HN 0.306 nan 8.240 nan 0.000 0.513 139 E N 0.108 120.402 120.200 0.156 0.000 2.427 139 E HA 0.058 4.408 4.350 0.000 0.000 0.196 139 E C -0.034 176.728 176.600 0.271 0.000 1.028 139 E CA -0.278 56.251 56.400 0.216 0.000 0.864 139 E CB -0.115 29.740 29.700 0.259 0.000 0.813 139 E HN 0.711 nan 8.360 nan 0.000 0.514 140 Y N 2.330 122.612 120.300 -0.030 0.000 2.717 140 Y HA -0.028 4.522 4.550 0.000 0.000 0.330 140 Y C -0.330 175.619 175.900 0.082 0.000 1.217 140 Y CA -0.271 57.733 58.100 -0.160 0.000 1.506 140 Y CB 0.422 38.536 38.460 -0.576 0.000 1.268 140 Y HN -0.227 nan 8.280 nan 0.000 0.561 141 D N 9.050 129.215 120.400 -0.392 0.000 2.462 141 D HA 0.277 4.918 4.640 0.000 0.000 0.245 141 D C -2.053 173.817 176.300 -0.718 0.000 1.122 141 D CA -2.537 51.187 54.000 -0.460 0.000 0.864 141 D CB 1.819 42.529 40.800 -0.150 0.000 1.098 141 D HN 0.356 nan 8.370 nan 0.000 0.541 142 P HA -0.143 nan 4.420 nan 0.000 0.220 142 P C 1.121 178.297 177.300 -0.206 0.000 1.148 142 P CA 0.818 63.649 63.100 -0.447 0.000 0.803 142 P CB 0.175 31.733 31.700 -0.236 0.000 0.782 143 S N -1.111 114.455 115.700 -0.223 0.000 2.489 143 S HA 0.025 4.495 4.470 0.000 0.000 0.228 143 S C 1.815 176.283 174.600 -0.221 0.000 0.995 143 S CA 0.547 58.645 58.200 -0.170 0.000 0.934 143 S CB -0.539 62.573 63.200 -0.146 0.000 0.771 143 S HN 0.179 nan 8.310 nan 0.000 0.522 144 K N -0.473 119.716 120.400 -0.353 0.000 2.287 144 K HA 0.308 4.628 4.320 0.000 0.000 0.199 144 K C -0.803 175.375 176.600 -0.703 0.000 1.061 144 K CA 0.366 56.267 56.287 -0.642 0.000 0.976 144 K CB 0.302 32.185 32.500 -1.029 0.000 0.898 144 K HN 0.360 nan 8.250 nan 0.000 0.492 145 F N 0.649 120.625 119.950 0.043 0.000 2.518 145 F HA 0.339 4.867 4.527 0.000 0.000 0.323 145 F C 0.621 176.531 175.800 0.184 0.000 1.129 145 F CA -1.075 57.012 58.000 0.144 0.000 0.920 145 F CB 1.362 40.520 39.000 0.263 0.000 1.160 145 F HN -0.190 nan 8.300 nan 0.000 0.440 146 N N 0.879 119.764 118.700 0.308 0.000 2.294 146 N HA 0.137 4.877 4.740 0.000 0.000 0.186 146 N C -0.506 175.123 175.510 0.198 0.000 1.107 146 N CA 0.508 53.688 53.050 0.217 0.000 0.884 146 N CB 1.195 39.760 38.487 0.130 0.000 1.030 146 N HN 0.216 nan 8.380 nan 0.000 0.482 147 V N 3.156 123.210 119.914 0.233 0.000 2.444 147 V HA 0.512 4.632 4.120 0.000 0.000 0.294 147 V C 0.085 176.279 176.094 0.166 0.000 1.022 147 V CA -0.851 61.550 62.300 0.169 0.000 0.850 147 V CB 1.657 33.566 31.823 0.144 0.000 0.992 147 V HN 0.054 nan 8.190 nan 0.000 0.426 148 I N 1.579 122.221 120.570 0.120 0.000 3.322 148 I HA 0.936 5.106 4.170 0.000 0.000 0.313 148 I C -0.480 175.670 176.117 0.054 0.000 1.129 148 I CA -0.670 60.691 61.300 0.100 0.000 0.963 148 I CB 2.504 40.641 38.000 0.228 0.000 1.273 148 I HN 0.513 nan 8.210 nan 0.000 0.473 149 S N 0.875 116.589 115.700 0.024 0.000 2.548 149 S HA 0.418 4.888 4.470 0.000 0.000 0.286 149 S C -0.317 174.308 174.600 0.041 0.000 1.098 149 S CA -0.606 57.608 58.200 0.024 0.000 0.930 149 S CB 1.547 64.738 63.200 -0.014 0.000 1.070 149 S HN 0.778 nan 8.310 nan 0.000 0.480 150 N N 2.450 121.193 118.700 0.072 0.000 2.268 150 N HA 0.445 5.185 4.740 0.000 0.000 0.204 150 N C 0.634 176.235 175.510 0.152 0.000 1.124 150 N CA 0.804 53.882 53.050 0.046 0.000 0.838 150 N CB -0.079 38.343 38.487 -0.109 0.000 0.994 150 N HN 1.020 nan 8.380 nan 0.000 0.489 151 A N -0.623 122.277 122.820 0.134 0.000 5.823 151 A HA -0.193 4.127 4.320 0.000 0.000 0.273 151 A C 0.320 178.030 177.584 0.211 0.000 2.094 151 A CA 0.816 52.926 52.037 0.122 0.000 0.713 151 A CB -2.111 16.928 19.000 0.066 0.000 1.132 151 A HN 0.812 nan 8.150 nan 0.000 0.363 152 S N -1.330 114.442 115.700 0.120 0.000 2.689 152 S HA 0.697 5.167 4.470 0.000 0.000 0.306 152 S C 1.155 175.782 174.600 0.045 0.000 1.104 152 S CA 0.671 58.849 58.200 -0.037 0.000 0.973 152 S CB 1.591 64.752 63.200 -0.064 0.000 1.121 152 S HN 2.410 nan 8.310 nan 0.000 0.523 153 S N 0.623 116.263 115.700 -0.099 0.000 2.368 153 S HA -0.128 4.342 4.470 0.000 0.000 0.225 153 S C 1.637 176.192 174.600 -0.075 0.000 1.030 153 S CA 1.648 59.927 58.200 0.133 0.000 0.999 153 S CB -1.676 61.667 63.200 0.237 0.000 0.844 153 S HN 0.794 nan 8.310 nan 0.000 0.459 154 T N 2.166 116.677 114.554 -0.070 0.000 2.788 154 T HA -0.065 4.285 4.350 0.000 0.000 0.268 154 T C 1.978 176.533 174.700 -0.241 0.000 1.044 154 T CA 1.865 63.795 62.100 -0.283 0.000 1.139 154 T CB -1.033 67.838 68.868 0.004 0.000 0.867 154 T HN 0.585 nan 8.240 nan 0.000 0.454 155 T N 2.511 117.003 114.554 -0.103 0.000 2.746 155 T HA -0.092 4.258 4.350 0.000 0.000 0.267 155 T C 1.935 176.592 174.700 -0.072 0.000 1.039 155 T CA 0.878 62.937 62.100 -0.069 0.000 1.142 155 T CB -0.338 68.518 68.868 -0.020 0.000 0.866 155 T HN 0.413 nan 8.240 nan 0.000 0.444 156 N N 0.283 118.959 118.700 -0.040 0.000 2.381 156 N HA -0.069 4.671 4.740 0.000 0.000 0.182 156 N C 2.066 177.515 175.510 -0.102 0.000 1.025 156 N CA 0.716 53.750 53.050 -0.026 0.000 0.888 156 N CB -0.212 38.318 38.487 0.072 0.000 0.965 156 N HN 0.403 nan 8.380 nan 0.000 0.438 157 C N 0.192 119.331 119.300 -0.268 0.000 2.522 157 C HA 0.113 4.573 4.460 0.000 0.000 0.280 157 C C 2.612 177.484 174.990 -0.197 0.000 1.303 157 C CA -0.008 58.818 59.018 -0.320 0.000 1.709 157 C CB -1.008 26.245 27.740 -0.811 0.000 2.071 157 C HN 0.312 nan 8.230 nan 0.000 0.492 158 L N 2.146 123.250 121.223 -0.199 0.000 2.044 158 L HA 0.180 4.520 4.340 0.000 0.000 0.205 158 L C 2.646 179.472 176.870 -0.073 0.000 1.075 158 L CA 2.527 57.295 54.840 -0.121 0.000 0.747 158 L CB -1.082 40.911 42.059 -0.110 0.000 0.903 158 L HN 0.371 nan 8.230 nan 0.000 0.435 159 A N 0.124 122.904 122.820 -0.066 0.000 1.883 159 A HA -0.099 4.221 4.320 0.000 0.000 0.217 159 A C 0.084 177.651 177.584 -0.029 0.000 1.186 159 A CA 1.933 53.945 52.037 -0.041 0.000 0.624 159 A CB -2.079 16.900 19.000 -0.036 0.000 0.822 159 A HN 0.439 nan 8.150 nan 0.000 0.444 160 P HA -0.137 nan 4.420 nan 0.000 0.215 160 P C 1.696 178.993 177.300 -0.005 0.000 1.153 160 P CA 0.913 64.007 63.100 -0.010 0.000 0.853 160 P CB -0.098 31.604 31.700 0.004 0.000 0.788 161 L N -0.130 121.089 121.223 -0.008 0.000 2.017 161 L HA -0.096 4.244 4.340 0.000 0.000 0.208 161 L C 2.255 179.125 176.870 0.001 0.000 1.073 161 L CA 2.185 57.026 54.840 0.001 0.000 0.745 161 L CB -1.595 40.459 42.059 -0.008 0.000 0.894 161 L HN -0.114 nan 8.230 nan 0.000 0.432 162 A N -0.637 122.176 122.820 -0.012 0.000 1.933 162 A HA -0.266 4.054 4.320 0.000 0.000 0.218 162 A C 2.454 180.035 177.584 -0.004 0.000 1.175 162 A CA 1.968 54.001 52.037 -0.007 0.000 0.628 162 A CB -0.642 18.346 19.000 -0.018 0.000 0.814 162 A HN 0.542 nan 8.150 nan 0.000 0.444 163 K N -0.180 120.213 120.400 -0.011 0.000 2.026 163 K HA -0.097 4.223 4.320 0.000 0.000 0.208 163 K C 1.802 178.388 176.600 -0.025 0.000 1.048 163 K CA 1.631 57.908 56.287 -0.016 0.000 0.929 163 K CB -0.338 32.152 32.500 -0.018 0.000 0.713 163 K HN 0.483 nan 8.250 nan 0.000 0.439 164 I N 1.366 121.924 120.570 -0.021 0.000 2.208 164 I HA -0.300 3.870 4.170 0.000 0.000 0.245 164 I C 2.113 178.201 176.117 -0.049 0.000 1.097 164 I CA 0.806 62.082 61.300 -0.039 0.000 1.363 164 I CB -0.247 37.743 38.000 -0.017 0.000 1.051 164 I HN 0.205 nan 8.210 nan 0.000 0.413 165 I N 0.628 121.211 120.570 0.022 0.000 2.252 165 I HA -0.248 3.922 4.170 0.000 0.000 0.245 165 I C 2.280 178.437 176.117 0.067 0.000 1.102 165 I CA 1.614 62.982 61.300 0.113 0.000 1.385 165 I CB -1.703 36.377 38.000 0.134 0.000 1.064 165 I HN 0.313 nan 8.210 nan 0.000 0.414 166 N N 1.141 119.854 118.700 0.022 0.000 2.244 166 N HA -0.174 4.566 4.740 0.000 0.000 0.183 166 N C 1.398 176.891 175.510 -0.030 0.000 1.016 166 N CA 1.296 54.353 53.050 0.011 0.000 0.866 166 N CB 0.040 38.530 38.487 0.005 0.000 0.980 166 N HN 0.201 nan 8.380 nan 0.000 0.430 167 D N -0.169 120.190 120.400 -0.069 0.000 2.103 167 D HA -0.073 4.567 4.640 0.000 0.000 0.199 167 D C 1.682 177.874 176.300 -0.179 0.000 0.978 167 D CA 0.937 54.877 54.000 -0.100 0.000 0.829 167 D CB 0.040 40.782 40.800 -0.096 0.000 0.981 167 D HN 0.203 nan 8.370 nan 0.000 0.464 168 K N -0.466 119.734 120.400 -0.334 0.000 2.098 168 K HA 0.044 4.364 4.320 0.000 0.000 0.203 168 K C 1.655 177.836 176.600 -0.699 0.000 1.051 168 K CA 0.702 56.590 56.287 -0.665 0.000 0.957 168 K CB -0.018 31.794 32.500 -1.147 0.000 0.738 168 K HN 0.236 nan 8.250 nan 0.000 0.447 169 F N -0.631 119.318 119.950 -0.002 0.000 2.699 169 F HA 0.323 4.850 4.527 0.000 0.000 0.295 169 F C 0.744 176.546 175.800 0.003 0.000 1.052 169 F CA 0.050 58.051 58.000 0.001 0.000 1.239 169 F CB 0.126 39.128 39.000 0.002 0.000 1.018 169 F HN 0.069 nan 8.300 nan 0.000 0.627 170 G N 1.933 110.820 108.800 0.145 0.000 3.019 170 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 170 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 170 G C -0.930 174.030 174.900 0.099 0.000 1.056 170 G CA -0.954 44.199 45.100 0.090 0.000 0.774 170 G HN 0.175 nan 8.290 nan 0.000 0.583 171 I N 2.923 123.531 120.570 0.064 0.000 2.312 171 I HA 0.220 4.390 4.170 0.000 0.000 0.290 171 I C 1.697 177.842 176.117 0.045 0.000 1.008 171 I CA -0.964 60.368 61.300 0.053 0.000 1.226 171 I CB 1.388 39.408 38.000 0.035 0.000 1.371 171 I HN 0.373 nan 8.210 nan 0.000 0.468 172 V N 5.421 125.367 119.914 0.053 0.000 2.255 172 V HA -0.108 4.012 4.120 0.000 0.000 0.243 172 V C 0.718 176.839 176.094 0.045 0.000 1.038 172 V CA 1.469 63.799 62.300 0.049 0.000 1.008 172 V CB -0.605 31.254 31.823 0.059 0.000 0.645 172 V HN 0.919 nan 8.190 nan 0.000 0.449 173 E N -1.167 119.066 120.200 0.055 0.000 2.390 173 E HA 0.611 4.961 4.350 0.000 0.000 0.280 173 E C -0.660 175.967 176.600 0.046 0.000 0.992 173 E CA -0.539 55.890 56.400 0.049 0.000 0.790 173 E CB 2.108 31.841 29.700 0.056 0.000 1.248 173 E HN 0.209 nan 8.360 nan 0.000 0.447 174 G N 1.259 110.073 108.800 0.024 0.000 2.733 174 G HA2 0.595 4.555 3.960 0.000 0.000 0.297 174 G HA3 0.595 4.555 3.960 0.000 0.000 0.297 174 G C -1.554 173.343 174.900 -0.005 0.000 1.422 174 G CA -0.800 44.299 45.100 -0.003 0.000 0.942 174 G HN 0.361 nan 8.290 nan 0.000 0.510 175 L N 0.897 122.109 121.223 -0.018 0.000 2.408 175 L HA 0.736 5.077 4.340 0.000 0.000 0.268 175 L C -0.301 176.547 176.870 -0.036 0.000 0.986 175 L CA -1.009 53.821 54.840 -0.016 0.000 0.820 175 L CB 2.431 44.493 42.059 0.004 0.000 1.303 175 L HN 0.781 nan 8.230 nan 0.000 0.411 176 M N 0.764 120.345 119.600 -0.032 0.000 2.644 176 M HA 0.782 5.262 4.480 0.000 0.000 0.304 176 M C -0.853 175.430 176.300 -0.028 0.000 1.215 176 M CA -0.262 55.014 55.300 -0.039 0.000 0.871 176 M CB 2.110 34.684 32.600 -0.044 0.000 1.740 176 M HN 0.217 nan 8.290 nan 0.000 0.464 177 T N 0.576 115.112 114.554 -0.030 0.000 2.886 177 T HA 0.613 4.963 4.350 0.000 0.000 0.292 177 T C -1.141 173.556 174.700 -0.005 0.000 1.012 177 T CA -0.631 61.460 62.100 -0.015 0.000 0.982 177 T CB 1.737 70.594 68.868 -0.019 0.000 1.018 177 T HN 0.846 nan 8.240 nan 0.000 0.451 178 T N 2.582 117.157 114.554 0.035 0.000 2.756 178 T HA 0.455 4.805 4.350 0.000 0.000 0.290 178 T C -0.254 174.494 174.700 0.080 0.000 0.985 178 T CA -0.514 61.640 62.100 0.089 0.000 0.955 178 T CB 0.091 69.091 68.868 0.221 0.000 0.930 178 T HN 0.342 nan 8.240 nan 0.000 0.451 179 V N 7.902 127.825 119.914 0.015 0.000 2.387 179 V HA 0.270 4.390 4.120 0.000 0.000 0.260 179 V C 0.388 176.495 176.094 0.022 0.000 1.054 179 V CA -0.452 61.855 62.300 0.011 0.000 0.967 179 V CB -0.137 31.661 31.823 -0.041 0.000 1.036 179 V HN 0.797 nan 8.190 nan 0.000 0.481 180 H N 3.327 122.380 119.070 -0.028 0.000 2.529 180 H HA 0.428 4.984 4.556 0.000 0.000 0.348 180 H C 0.001 175.311 175.328 -0.029 0.000 1.079 180 H CA -0.419 55.607 56.048 -0.038 0.000 1.198 180 H CB 2.103 31.864 29.762 -0.001 0.000 1.521 180 H HN 0.596 nan 8.280 nan 0.000 0.514 181 S N 3.151 118.818 115.700 -0.055 0.000 2.576 181 S HA 0.053 4.523 4.470 0.000 0.000 0.272 181 S C 0.248 174.970 174.600 0.203 0.000 1.352 181 S CA -0.661 57.563 58.200 0.040 0.000 1.021 181 S CB 0.118 63.280 63.200 -0.063 0.000 0.887 181 S HN 0.462 nan 8.310 nan 0.000 0.542 182 L N 1.313 122.600 121.223 0.106 0.000 2.473 182 L HA 0.609 4.949 4.340 0.000 0.000 0.268 182 L C 0.640 177.564 176.870 0.090 0.000 1.215 182 L CA -0.206 54.687 54.840 0.089 0.000 0.823 182 L CB -0.720 41.367 42.059 0.047 0.000 1.099 182 L HN 0.690 nan 8.230 nan 0.000 0.483 183 T N -2.619 111.970 114.554 0.058 0.000 2.831 183 T HA 0.745 5.095 4.350 0.000 0.000 0.287 183 T C 0.910 175.619 174.700 0.016 0.000 1.070 183 T CA -0.375 61.752 62.100 0.044 0.000 1.010 183 T CB 1.134 70.022 68.868 0.034 0.000 1.264 183 T HN 0.790 nan 8.240 nan 0.000 0.532 184 A N 1.282 124.106 122.820 0.007 0.000 1.978 184 A HA -0.111 4.209 4.320 0.000 0.000 0.220 184 A C 2.121 179.695 177.584 -0.015 0.000 1.170 184 A CA 1.773 53.807 52.037 -0.005 0.000 0.636 184 A CB -1.179 17.815 19.000 -0.011 0.000 0.810 184 A HN 0.912 nan 8.150 nan 0.000 0.448 185 N N -0.019 118.669 118.700 -0.019 0.000 2.459 185 N HA -0.091 4.649 4.740 0.000 0.000 0.181 185 N C 0.651 176.152 175.510 -0.015 0.000 1.046 185 N CA 0.304 53.340 53.050 -0.023 0.000 0.904 185 N CB -0.290 38.180 38.487 -0.029 0.000 0.964 185 N HN 0.652 nan 8.380 nan 0.000 0.444 186 Q N 0.268 120.063 119.800 -0.008 0.000 2.396 186 Q HA 0.476 4.816 4.340 0.000 0.000 0.221 186 Q C -0.408 175.591 176.000 -0.002 0.000 1.025 186 Q CA -0.272 55.530 55.803 -0.001 0.000 0.946 186 Q CB 1.455 30.197 28.738 0.005 0.000 1.224 186 Q HN 0.183 nan 8.270 nan 0.000 0.539 187 L N -0.068 121.155 121.223 0.000 0.000 2.354 187 L HA 0.301 4.641 4.340 0.000 0.000 0.269 187 L C 1.313 178.184 176.870 0.001 0.000 1.005 187 L CA -0.539 54.299 54.840 -0.003 0.000 0.819 187 L CB 1.840 43.894 42.059 -0.008 0.000 1.311 187 L HN 0.839 nan 8.230 nan 0.000 0.423 188 T N -1.437 113.117 114.554 0.000 0.000 2.867 188 T HA -0.006 4.344 4.350 0.000 0.000 0.268 188 T C 0.524 175.224 174.700 -0.000 0.000 1.057 188 T CA 0.912 63.014 62.100 0.003 0.000 1.136 188 T CB -0.200 68.671 68.868 0.005 0.000 0.874 188 T HN 0.436 nan 8.240 nan 0.000 0.466 189 V N -2.092 117.819 119.914 -0.004 0.000 3.130 189 V HA 0.562 4.682 4.120 0.000 0.000 0.310 189 V C -1.513 174.573 176.094 -0.014 0.000 1.158 189 V CA -1.611 60.684 62.300 -0.008 0.000 1.029 189 V CB 1.735 33.552 31.823 -0.009 0.000 1.057 189 V HN -0.044 nan 8.190 nan 0.000 0.436 190 D N 1.972 122.362 120.400 -0.017 0.000 2.502 190 D HA 0.491 5.131 4.640 0.000 0.000 0.249 190 D C 0.405 176.682 176.300 -0.039 0.000 1.188 190 D CA 1.898 55.881 54.000 -0.027 0.000 0.890 190 D CB 0.738 41.519 40.800 -0.030 0.000 1.140 190 D HN 1.221 nan 8.370 nan 0.000 0.505 191 G N 1.991 110.763 108.800 -0.047 0.000 2.600 191 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 191 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 191 G C -3.060 171.795 174.900 -0.074 0.000 1.408 191 G CA -0.984 44.081 45.100 -0.058 0.000 0.782 191 G HN 0.224 nan 8.290 nan 0.000 0.482 192 P HA 0.385 nan 4.420 nan 0.000 0.287 192 P C -0.067 177.212 177.300 -0.035 0.000 1.281 192 P CA -0.100 62.949 63.100 -0.084 0.000 0.781 192 P CB 1.504 33.154 31.700 -0.083 0.000 0.903 193 S N 2.670 118.368 115.700 -0.003 0.000 2.585 193 S HA 0.114 4.584 4.470 0.000 0.000 0.273 193 S C 0.359 174.974 174.600 0.024 0.000 1.339 193 S CA -0.555 57.660 58.200 0.025 0.000 1.028 193 S CB 0.191 63.434 63.200 0.071 0.000 0.906 193 S HN 0.301 nan 8.310 nan 0.000 0.528 194 K N 2.190 122.596 120.400 0.009 0.000 2.453 194 K HA 0.302 4.622 4.320 0.000 0.000 0.280 194 K C 1.116 177.730 176.600 0.023 0.000 1.045 194 K CA 0.644 56.932 56.287 0.003 0.000 1.059 194 K CB -0.336 32.154 32.500 -0.017 0.000 0.901 194 K HN 0.892 nan 8.250 nan 0.000 0.475 195 G N 2.513 111.329 108.800 0.027 0.000 2.598 195 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 195 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 195 G C 0.728 175.680 174.900 0.086 0.000 1.302 195 G CA -0.297 44.829 45.100 0.043 0.000 0.903 195 G HN 0.715 nan 8.290 nan 0.000 0.575 196 G N 0.230 109.089 108.800 0.098 0.000 2.880 196 G HA2 0.281 4.241 3.960 0.000 0.000 0.209 196 G HA3 0.281 4.241 3.960 0.000 0.000 0.209 196 G C 0.901 175.899 174.900 0.163 0.000 1.157 196 G CA 1.225 46.428 45.100 0.171 0.000 0.779 196 G HN 0.849 nan 8.290 nan 0.000 0.539 197 K N 1.797 122.254 120.400 0.094 0.000 2.489 197 K HA -0.055 4.266 4.320 0.000 0.000 0.278 197 K C -0.365 176.298 176.600 0.105 0.000 1.000 197 K CA 0.091 56.410 56.287 0.052 0.000 1.012 197 K CB 0.147 32.661 32.500 0.023 0.000 0.903 197 K HN 0.079 nan 8.250 nan 0.000 0.485 198 D N 4.291 124.716 120.400 0.041 0.000 3.301 198 D HA -0.185 4.455 4.640 0.000 0.000 0.220 198 D C 0.207 176.637 176.300 0.217 0.000 1.173 198 D CA 0.399 54.439 54.000 0.065 0.000 0.974 198 D CB -0.441 40.378 40.800 0.030 0.000 0.853 198 D HN 0.551 nan 8.370 nan 0.000 0.396 199 W N 2.920 124.209 121.300 -0.017 0.000 2.358 199 W HA -0.079 4.581 4.660 0.000 0.000 0.303 199 W C 2.377 178.888 176.519 -0.015 0.000 1.208 199 W CA 0.858 58.194 57.345 -0.015 0.000 1.274 199 W CB -0.672 28.781 29.460 -0.012 0.000 1.138 199 W HN 0.434 nan 8.180 nan 0.000 0.515 200 R N 0.062 120.692 120.500 0.216 0.000 2.105 200 R HA -0.091 4.250 4.340 0.000 0.000 0.239 200 R C 2.200 178.544 176.300 0.073 0.000 1.135 200 R CA 1.616 57.785 56.100 0.115 0.000 0.967 200 R CB -1.094 29.249 30.300 0.071 0.000 0.861 200 R HN 0.084 nan 8.270 nan 0.000 0.442 201 A N 0.770 123.630 122.820 0.066 0.000 2.172 201 A HA -0.022 4.299 4.320 0.000 0.000 0.216 201 A C 1.989 179.593 177.584 0.032 0.000 1.154 201 A CA 1.369 53.427 52.037 0.036 0.000 0.701 201 A CB -0.377 18.635 19.000 0.021 0.000 0.789 201 A HN 0.447 nan 8.150 nan 0.000 0.465 202 G N -1.124 107.704 108.800 0.046 0.000 3.189 202 G HA2 0.183 4.144 3.960 0.000 0.000 0.225 202 G HA3 0.183 4.144 3.960 0.000 0.000 0.225 202 G C 0.597 175.500 174.900 0.005 0.000 1.159 202 G CA -0.471 44.640 45.100 0.018 0.000 0.763 202 G HN 0.220 nan 8.290 nan 0.000 0.549 203 R N -0.028 120.482 120.500 0.017 0.000 2.459 203 R HA 0.184 4.524 4.340 0.000 0.000 0.281 203 R C 0.066 176.371 176.300 0.008 0.000 1.050 203 R CA -0.862 55.244 56.100 0.010 0.000 1.055 203 R CB 0.791 31.104 30.300 0.021 0.000 1.045 203 R HN 0.057 nan 8.270 nan 0.000 0.495 204 C N 2.917 122.218 119.300 0.003 0.000 2.041 204 C HA -0.078 4.382 4.460 0.000 0.000 0.416 204 C C 1.973 176.968 174.990 0.009 0.000 1.521 204 C CA 0.307 59.327 59.018 0.003 0.000 1.444 204 C CB -1.563 26.178 27.740 0.002 0.000 2.659 204 C HN 0.823 nan 8.230 nan 0.000 0.615 205 A N 5.015 127.840 122.820 0.009 0.000 1.969 205 A HA 0.088 4.408 4.320 0.000 0.000 0.218 205 A C 2.270 179.863 177.584 0.015 0.000 1.169 205 A CA 1.793 53.838 52.037 0.014 0.000 0.635 205 A CB -0.827 18.182 19.000 0.014 0.000 0.810 205 A HN 1.277 nan 8.150 nan 0.000 0.445 206 G N 0.177 108.984 108.800 0.011 0.000 2.572 206 G HA2 -0.105 3.856 3.960 0.000 0.000 0.216 206 G HA3 -0.105 3.856 3.960 0.000 0.000 0.216 206 G C 0.880 175.786 174.900 0.011 0.000 1.133 206 G CA 1.093 46.200 45.100 0.011 0.000 0.791 206 G HN 0.736 nan 8.290 nan 0.000 0.538 207 N N -0.932 117.775 118.700 0.011 0.000 2.194 207 N HA 0.086 4.826 4.740 0.000 0.000 0.231 207 N C -0.580 174.938 175.510 0.012 0.000 1.247 207 N CA -0.516 52.540 53.050 0.011 0.000 0.884 207 N CB -0.026 38.466 38.487 0.008 0.000 1.146 207 N HN -0.036 nan 8.380 nan 0.000 0.516 208 N N 0.732 119.440 118.700 0.015 0.000 2.269 208 N HA 0.419 5.159 4.740 0.000 0.000 0.304 208 N C -0.865 174.657 175.510 0.019 0.000 1.072 208 N CA -0.431 52.629 53.050 0.016 0.000 0.802 208 N CB 2.361 40.858 38.487 0.017 0.000 1.348 208 N HN 0.068 nan 8.380 nan 0.000 0.484 209 I N 2.549 123.131 120.570 0.019 0.000 2.325 209 I HA 0.346 4.517 4.170 0.000 0.000 0.291 209 I C 0.013 176.142 176.117 0.020 0.000 1.019 209 I CA -0.222 61.090 61.300 0.020 0.000 1.302 209 I CB 0.688 38.699 38.000 0.018 0.000 1.401 209 I HN 0.250 nan 8.210 nan 0.000 0.485 210 I N 8.430 129.013 120.570 0.021 0.000 2.448 210 I HA 0.321 4.491 4.170 0.000 0.000 0.281 210 I C -2.437 173.688 176.117 0.014 0.000 1.027 210 I CA -2.089 59.223 61.300 0.019 0.000 1.111 210 I CB 1.659 39.671 38.000 0.020 0.000 1.236 210 I HN 0.227 nan 8.210 nan 0.000 0.452 211 P HA 0.202 nan 4.420 nan 0.000 0.265 211 P C -0.544 176.754 177.300 -0.004 0.000 1.193 211 P CA 0.152 63.254 63.100 0.003 0.000 0.765 211 P CB 0.936 32.638 31.700 0.003 0.000 0.823 212 A N 2.289 125.101 122.820 -0.015 0.000 2.567 212 A HA 0.739 5.059 4.320 0.000 0.000 0.289 212 A C -0.658 176.903 177.584 -0.038 0.000 1.177 212 A CA -0.408 51.611 52.037 -0.030 0.000 0.694 212 A CB 0.906 19.878 19.000 -0.046 0.000 1.292 212 A HN 0.346 nan 8.150 nan 0.000 0.425 213 S N -0.605 115.065 115.700 -0.050 0.000 2.690 213 S HA 0.775 5.246 4.470 0.000 0.000 0.291 213 S C -0.207 174.356 174.600 -0.063 0.000 1.138 213 S CA -0.231 57.939 58.200 -0.050 0.000 1.013 213 S CB 1.532 64.703 63.200 -0.049 0.000 1.053 213 S HN 0.972 nan 8.310 nan 0.000 0.539 214 T N -0.214 114.310 114.554 -0.050 0.000 2.886 214 T HA 0.523 4.873 4.350 0.000 0.000 0.292 214 T C 1.204 175.878 174.700 -0.042 0.000 1.012 214 T CA -0.266 61.805 62.100 -0.049 0.000 0.982 214 T CB 1.049 69.904 68.868 -0.021 0.000 1.018 214 T HN 0.592 nan 8.240 nan 0.000 0.451 215 G N 2.049 110.822 108.800 -0.046 0.000 2.448 215 G HA2 -0.003 3.957 3.960 0.000 0.000 0.219 215 G HA3 -0.003 3.957 3.960 0.000 0.000 0.219 215 G C 1.631 176.510 174.900 -0.035 0.000 1.127 215 G CA 0.871 45.947 45.100 -0.040 0.000 0.766 215 G HN 0.975 nan 8.290 nan 0.000 0.552 216 A N 0.887 123.687 122.820 -0.033 0.000 2.121 216 A HA 0.382 4.703 4.320 0.000 0.000 0.218 216 A C 2.692 180.255 177.584 -0.035 0.000 1.154 216 A CA 1.761 53.775 52.037 -0.038 0.000 0.679 216 A CB -0.437 18.534 19.000 -0.048 0.000 0.795 216 A HN 0.644 nan 8.150 nan 0.000 0.458 217 A N -0.060 122.742 122.820 -0.031 0.000 1.933 217 A HA -0.142 4.178 4.320 0.000 0.000 0.218 217 A C 2.083 179.650 177.584 -0.027 0.000 1.175 217 A CA 1.845 53.866 52.037 -0.028 0.000 0.628 217 A CB -0.243 18.742 19.000 -0.026 0.000 0.814 217 A HN 0.523 nan 8.150 nan 0.000 0.444 218 K N -1.314 119.068 120.400 -0.029 0.000 2.348 218 K HA 0.344 4.664 4.320 0.000 0.000 0.194 218 K C 2.015 178.595 176.600 -0.033 0.000 1.052 218 K CA 0.568 56.838 56.287 -0.029 0.000 1.004 218 K CB 0.168 32.651 32.500 -0.028 0.000 0.873 218 K HN 0.359 nan 8.250 nan 0.000 0.523 219 A N 0.945 123.744 122.820 -0.035 0.000 1.930 219 A HA -0.051 4.269 4.320 0.000 0.000 0.215 219 A C 2.138 179.697 177.584 -0.042 0.000 1.176 219 A CA 0.793 52.805 52.037 -0.040 0.000 0.632 219 A CB -0.489 18.489 19.000 -0.036 0.000 0.819 219 A HN 0.100 nan 8.150 nan 0.000 0.445 220 V N 0.183 120.074 119.914 -0.037 0.000 2.407 220 V HA -0.123 3.997 4.120 0.000 0.000 0.248 220 V C 2.245 178.320 176.094 -0.031 0.000 1.055 220 V CA 2.298 64.576 62.300 -0.036 0.000 1.049 220 V CB -0.630 31.171 31.823 -0.036 0.000 0.662 220 V HN 0.533 nan 8.190 nan 0.000 0.455 221 G N -1.452 107.331 108.800 -0.029 0.000 2.744 221 G HA2 -0.083 3.877 3.960 0.000 0.000 0.211 221 G HA3 -0.083 3.877 3.960 0.000 0.000 0.211 221 G C 1.529 176.412 174.900 -0.028 0.000 1.143 221 G CA 0.318 45.403 45.100 -0.024 0.000 0.788 221 G HN 0.522 nan 8.290 nan 0.000 0.534 222 K N -0.351 120.026 120.400 -0.039 0.000 2.244 222 K HA 0.163 4.484 4.320 0.000 0.000 0.200 222 K C 2.348 178.911 176.600 -0.061 0.000 1.052 222 K CA 0.144 56.400 56.287 -0.051 0.000 0.980 222 K CB 0.266 32.727 32.500 -0.064 0.000 0.838 222 K HN 0.149 nan 8.250 nan 0.000 0.481 223 V N 1.809 121.688 119.914 -0.059 0.000 2.379 223 V HA -0.078 4.042 4.120 0.000 0.000 0.245 223 V C 1.189 177.265 176.094 -0.030 0.000 1.044 223 V CA 1.200 63.467 62.300 -0.055 0.000 1.036 223 V CB -0.134 31.660 31.823 -0.049 0.000 0.664 223 V HN 0.190 nan 8.190 nan 0.000 0.453 224 I N 0.747 121.302 120.570 -0.025 0.000 2.503 224 I HA 0.232 4.402 4.170 0.000 0.000 0.277 224 I C -1.887 174.222 176.117 -0.013 0.000 1.078 224 I CA -1.598 59.693 61.300 -0.015 0.000 1.184 224 I CB 1.525 39.517 38.000 -0.014 0.000 1.353 224 I HN 0.112 nan 8.210 nan 0.000 0.490 225 P HA -0.190 nan 4.420 nan 0.000 0.219 225 P C 1.577 178.874 177.300 -0.004 0.000 1.146 225 P CA 0.949 64.044 63.100 -0.008 0.000 0.808 225 P CB 0.335 32.033 31.700 -0.003 0.000 0.779 226 A N -0.810 122.009 122.820 -0.002 0.000 2.070 226 A HA -0.105 4.215 4.320 0.000 0.000 0.220 226 A C 1.929 179.513 177.584 0.000 0.000 1.159 226 A CA 1.193 53.230 52.037 0.000 0.000 0.656 226 A CB -1.368 17.633 19.000 0.001 0.000 0.800 226 A HN 0.190 nan 8.150 nan 0.000 0.453 227 L N -0.515 120.706 121.223 -0.003 0.000 2.607 227 L HA 0.084 4.424 4.340 0.000 0.000 0.228 227 L C 0.597 177.464 176.870 -0.006 0.000 1.123 227 L CA -0.366 54.472 54.840 -0.003 0.000 0.890 227 L CB -0.470 41.585 42.059 -0.006 0.000 1.103 227 L HN 0.315 nan 8.230 nan 0.000 0.468 228 N N 1.359 120.055 118.700 -0.007 0.000 2.429 228 N HA 0.139 4.879 4.740 0.000 0.000 0.271 228 N C 1.118 176.626 175.510 -0.005 0.000 1.272 228 N CA 1.304 54.349 53.050 -0.008 0.000 0.921 228 N CB 0.465 38.947 38.487 -0.009 0.000 1.128 228 N HN 0.322 nan 8.380 nan 0.000 0.481 229 G N 3.253 112.050 108.800 -0.005 0.000 2.195 229 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 229 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 229 G C 0.837 175.738 174.900 0.002 0.000 0.984 229 G CA 0.407 45.506 45.100 -0.002 0.000 0.633 229 G HN 0.610 nan 8.290 nan 0.000 0.525 230 K N -1.121 119.281 120.400 0.002 0.000 2.355 230 K HA 0.522 4.843 4.320 0.000 0.000 0.198 230 K C -0.128 176.475 176.600 0.005 0.000 1.039 230 K CA 0.114 56.405 56.287 0.007 0.000 1.075 230 K CB 0.754 33.260 32.500 0.009 0.000 0.870 230 K HN 0.288 nan 8.250 nan 0.000 0.540 231 L N 0.167 121.388 121.223 -0.002 0.000 2.543 231 L HA 0.358 4.698 4.340 0.000 0.000 0.265 231 L C -1.108 175.754 176.870 -0.012 0.000 0.945 231 L CA -0.022 54.813 54.840 -0.008 0.000 0.869 231 L CB 2.231 44.282 42.059 -0.013 0.000 1.294 231 L HN -0.121 nan 8.230 nan 0.000 0.405 232 T N 2.116 116.662 114.554 -0.013 0.000 2.731 232 T HA 0.961 5.311 4.350 0.000 0.000 0.300 232 T C -0.775 173.915 174.700 -0.017 0.000 1.283 232 T CA 0.021 62.112 62.100 -0.016 0.000 1.005 232 T CB 1.658 70.518 68.868 -0.013 0.000 1.420 232 T HN 1.084 nan 8.240 nan 0.000 0.503 233 G N 0.537 109.325 108.800 -0.019 0.000 2.490 233 G HA2 0.622 4.582 3.960 0.000 0.000 0.308 233 G HA3 0.622 4.582 3.960 0.000 0.000 0.308 233 G C -1.506 173.384 174.900 -0.017 0.000 1.286 233 G CA -0.253 44.836 45.100 -0.018 0.000 0.825 233 G HN 1.028 nan 8.290 nan 0.000 0.479 234 M N -1.572 118.019 119.600 -0.014 0.000 2.843 234 M HA 0.901 5.382 4.480 0.000 0.000 0.273 234 M C -0.803 175.494 176.300 -0.006 0.000 1.286 234 M CA -1.116 54.175 55.300 -0.014 0.000 0.807 234 M CB 1.831 34.422 32.600 -0.014 0.000 1.684 234 M HN 1.479 nan 8.290 nan 0.000 0.458 235 A N 0.930 123.744 122.820 -0.009 0.000 2.380 235 A HA 0.924 5.244 4.320 0.000 0.000 0.315 235 A C -1.194 176.394 177.584 0.007 0.000 1.101 235 A CA -0.836 51.204 52.037 0.006 0.000 0.771 235 A CB 1.347 20.331 19.000 -0.027 0.000 1.287 235 A HN 0.822 nan 8.150 nan 0.000 0.436 236 I N 2.344 122.931 120.570 0.029 0.000 2.448 236 I HA 0.293 4.464 4.170 0.000 0.000 0.281 236 I C -0.280 175.866 176.117 0.048 0.000 1.027 236 I CA -0.685 60.630 61.300 0.026 0.000 1.111 236 I CB 1.324 39.335 38.000 0.018 0.000 1.236 236 I HN 0.551 nan 8.210 nan 0.000 0.452 237 R N 5.212 125.734 120.500 0.037 0.000 2.340 237 R HA 0.535 4.875 4.340 0.000 0.000 0.300 237 R C -0.455 175.874 176.300 0.048 0.000 1.069 237 R CA -0.336 55.797 56.100 0.054 0.000 0.984 237 R CB 1.570 31.885 30.300 0.025 0.000 1.003 237 R HN 0.501 nan 8.270 nan 0.000 0.459 238 V N 0.380 120.329 119.914 0.058 0.000 3.040 238 V HA 0.438 4.558 4.120 0.000 0.000 0.312 238 V C -2.199 173.919 176.094 0.039 0.000 1.115 238 V CA -2.263 60.062 62.300 0.042 0.000 0.998 238 V CB 2.369 34.215 31.823 0.039 0.000 1.042 238 V HN 0.398 nan 8.190 nan 0.000 0.433 239 P HA -0.029 nan 4.420 nan 0.000 0.226 239 P C 0.770 178.082 177.300 0.020 0.000 1.146 239 P CA 1.302 64.416 63.100 0.024 0.000 0.773 239 P CB -0.490 31.222 31.700 0.019 0.000 0.772 240 T N -2.721 111.846 114.554 0.021 0.000 2.940 240 T HA 0.087 4.437 4.350 0.000 0.000 0.309 240 T C -1.492 173.212 174.700 0.005 0.000 1.056 240 T CA -1.410 60.696 62.100 0.011 0.000 1.137 240 T CB 0.487 69.363 68.868 0.015 0.000 0.976 240 T HN 0.045 nan 8.240 nan 0.000 0.547 241 P HA 0.141 nan 4.420 nan 0.000 0.225 241 P C 0.002 177.291 177.300 -0.018 0.000 1.156 241 P CA 0.901 63.994 63.100 -0.011 0.000 0.787 241 P CB 0.165 31.849 31.700 -0.026 0.000 0.802 242 D N -2.083 118.295 120.400 -0.037 0.000 2.648 242 D HA 0.380 5.020 4.640 0.000 0.000 0.244 242 D C -1.581 174.682 176.300 -0.062 0.000 1.244 242 D CA -0.433 53.540 54.000 -0.045 0.000 0.772 242 D CB 1.492 42.266 40.800 -0.043 0.000 1.379 242 D HN -0.244 nan 8.370 nan 0.000 0.428 243 V N 0.611 120.460 119.914 -0.108 0.000 3.313 243 V HA 0.089 4.209 4.120 0.000 0.000 0.477 243 V C -0.557 175.388 176.094 -0.248 0.000 0.682 243 V CA 0.107 62.330 62.300 -0.130 0.000 2.019 243 V CB -0.915 30.923 31.823 0.024 0.000 2.473 243 V HN 0.680 nan 8.190 nan 0.000 0.500 244 S N 2.128 117.512 115.700 -0.527 0.000 2.697 244 S HA 0.924 5.394 4.470 0.000 0.000 0.289 244 S C -0.687 173.586 174.600 -0.545 0.000 1.149 244 S CA -0.356 57.447 58.200 -0.661 0.000 0.850 244 S CB 2.573 65.073 63.200 -1.166 0.000 1.151 244 S HN 1.689 nan 8.310 nan 0.000 0.491 245 V N 1.568 121.277 119.914 -0.342 0.000 2.733 245 V HA 0.554 4.674 4.120 0.000 0.000 0.306 245 V C -1.297 174.717 176.094 -0.133 0.000 1.084 245 V CA -0.485 61.578 62.300 -0.395 0.000 0.905 245 V CB 1.787 32.939 31.823 -1.118 0.000 1.010 245 V HN 0.703 nan 8.190 nan 0.000 0.424 246 V N 5.497 125.378 119.914 -0.054 0.000 2.461 246 V HA 0.409 4.529 4.120 0.000 0.000 0.275 246 V C -0.191 175.817 176.094 -0.144 0.000 1.047 246 V CA -0.168 62.099 62.300 -0.054 0.000 0.955 246 V CB 1.624 33.409 31.823 -0.064 0.000 0.988 246 V HN 0.924 nan 8.190 nan 0.000 0.471 247 D N 4.943 125.276 120.400 -0.111 0.000 2.472 247 D HA 0.293 4.933 4.640 0.000 0.000 0.234 247 D C -0.874 175.371 176.300 -0.093 0.000 1.088 247 D CA -0.416 53.514 54.000 -0.116 0.000 0.882 247 D CB 1.294 42.032 40.800 -0.103 0.000 1.037 247 D HN 0.339 nan 8.370 nan 0.000 0.520 248 L N 3.527 124.690 121.223 -0.100 0.000 2.265 248 L HA 0.507 4.847 4.340 0.000 0.000 0.289 248 L C -0.708 176.084 176.870 -0.131 0.000 1.033 248 L CA -0.081 54.701 54.840 -0.096 0.000 0.814 248 L CB 1.518 43.527 42.059 -0.082 0.000 1.203 248 L HN 0.141 nan 8.230 nan 0.000 0.423 249 T N 5.118 119.584 114.554 -0.147 0.000 2.756 249 T HA 0.560 4.910 4.350 0.000 0.000 0.290 249 T C -0.511 174.027 174.700 -0.269 0.000 0.985 249 T CA -0.372 61.576 62.100 -0.254 0.000 0.955 249 T CB 0.177 68.909 68.868 -0.226 0.000 0.930 249 T HN 0.817 nan 8.240 nan 0.000 0.451 250 C N 2.193 121.277 119.300 -0.360 0.000 2.797 250 C HA 0.870 5.330 4.460 0.000 0.000 0.306 250 C C -0.695 174.176 174.990 -0.199 0.000 1.207 250 C CA -1.467 57.427 59.018 -0.207 0.000 1.507 250 C CB 1.112 28.794 27.740 -0.097 0.000 2.028 250 C HN 0.734 nan 8.230 nan 0.000 0.475 251 K N 2.009 122.437 120.400 0.046 0.000 2.227 251 K HA 0.722 5.042 4.320 0.000 0.000 0.280 251 K C -0.778 175.876 176.600 0.091 0.000 1.041 251 K CA -0.362 56.038 56.287 0.189 0.000 0.905 251 K CB 0.261 32.923 32.500 0.271 0.000 1.068 251 K HN 0.783 nan 8.250 nan 0.000 0.470 252 L N 3.679 124.946 121.223 0.073 0.000 2.334 252 L HA 0.422 4.762 4.340 0.000 0.000 0.277 252 L C 1.105 178.018 176.870 0.071 0.000 1.075 252 L CA -0.618 54.258 54.840 0.060 0.000 0.804 252 L CB 1.655 43.716 42.059 0.003 0.000 1.174 252 L HN 0.837 nan 8.230 nan 0.000 0.438 253 A N 2.467 125.338 122.820 0.086 0.000 2.119 253 A HA 0.007 4.327 4.320 0.000 0.000 0.216 253 A C 0.814 178.443 177.584 0.076 0.000 1.152 253 A CA 0.913 52.994 52.037 0.074 0.000 0.708 253 A CB -0.030 19.012 19.000 0.069 0.000 0.805 253 A HN 0.706 nan 8.150 nan 0.000 0.460 254 K N 0.532 120.992 120.400 0.099 0.000 2.468 254 K HA 0.408 4.728 4.320 0.000 0.000 0.252 254 K C -3.200 173.423 176.600 0.037 0.000 0.932 254 K CA -2.409 53.938 56.287 0.100 0.000 0.794 254 K CB 2.118 34.728 32.500 0.183 0.000 1.241 254 K HN -0.103 nan 8.250 nan 0.000 0.428 255 P HA 0.090 nan 4.420 nan 0.000 0.266 255 P C -1.386 175.820 177.300 -0.156 0.000 1.195 255 P CA -0.109 62.957 63.100 -0.056 0.000 0.768 255 P CB 0.980 32.668 31.700 -0.021 0.000 0.838 256 A N 1.838 124.495 122.820 -0.272 0.000 2.555 256 A HA 0.531 4.851 4.320 0.000 0.000 0.297 256 A C -0.030 177.378 177.584 -0.294 0.000 1.060 256 A CA -0.500 51.268 52.037 -0.449 0.000 0.710 256 A CB 0.800 19.033 19.000 -1.277 0.000 1.282 256 A HN 0.557 nan 8.150 nan 0.000 0.399 257 S N 1.739 117.326 115.700 -0.188 0.000 2.681 257 S HA 0.555 5.025 4.470 0.000 0.000 0.270 257 S C 1.075 175.616 174.600 -0.098 0.000 1.209 257 S CA -0.584 57.551 58.200 -0.109 0.000 0.988 257 S CB 0.305 63.474 63.200 -0.053 0.000 1.006 257 S HN 0.596 nan 8.310 nan 0.000 0.558 258 I N 0.684 121.222 120.570 -0.054 0.000 2.226 258 I HA -0.103 4.068 4.170 0.000 0.000 0.245 258 I C 2.669 178.809 176.117 0.039 0.000 1.100 258 I CA 1.665 62.955 61.300 -0.017 0.000 1.374 258 I CB -1.747 36.239 38.000 -0.023 0.000 1.057 258 I HN 0.846 nan 8.210 nan 0.000 0.413 259 E N 1.566 121.780 120.200 0.025 0.000 2.058 259 E HA -0.236 4.114 4.350 0.000 0.000 0.194 259 E C 2.085 178.770 176.600 0.143 0.000 0.997 259 E CA 1.738 58.183 56.400 0.075 0.000 0.801 259 E CB -0.123 29.597 29.700 0.033 0.000 0.746 259 E HN 0.477 nan 8.360 nan 0.000 0.450 260 E N -0.303 119.950 120.200 0.089 0.000 2.077 260 E HA -0.157 4.193 4.350 0.000 0.000 0.193 260 E C 2.277 179.024 176.600 0.245 0.000 0.989 260 E CA 1.233 57.720 56.400 0.146 0.000 0.800 260 E CB -0.184 29.578 29.700 0.104 0.000 0.746 260 E HN 0.360 nan 8.360 nan 0.000 0.452 261 I N 0.335 120.999 120.570 0.157 0.000 2.179 261 I HA -0.298 3.872 4.170 0.000 0.000 0.242 261 I C 2.415 178.643 176.117 0.186 0.000 1.088 261 I CA 1.154 62.590 61.300 0.228 0.000 1.357 261 I CB -0.286 37.766 38.000 0.087 0.000 1.051 261 I HN 0.157 nan 8.210 nan 0.000 0.409 262 Y N 1.683 122.003 120.300 0.033 0.000 2.165 262 Y HA -0.319 4.232 4.550 0.000 0.000 0.286 262 Y C 2.643 178.504 175.900 -0.065 0.000 1.155 262 Y CA 1.655 59.746 58.100 -0.015 0.000 1.164 262 Y CB -0.193 38.252 38.460 -0.024 0.000 0.978 262 Y HN 0.165 nan 8.280 nan 0.000 0.513 263 Q N 0.210 119.982 119.800 -0.047 0.000 2.079 263 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 263 Q C 2.611 178.518 176.000 -0.156 0.000 0.974 263 Q CA 1.428 57.139 55.803 -0.153 0.000 0.840 263 Q CB -0.941 27.800 28.738 0.005 0.000 0.898 263 Q HN 0.630 nan 8.270 nan 0.000 0.430 264 A N 0.394 123.189 122.820 -0.042 0.000 1.908 264 A HA -0.137 4.184 4.320 0.000 0.000 0.218 264 A C 2.454 179.983 177.584 -0.093 0.000 1.181 264 A CA 1.646 53.647 52.037 -0.059 0.000 0.627 264 A CB -0.698 18.289 19.000 -0.021 0.000 0.818 264 A HN 0.210 nan 8.150 nan 0.000 0.445 265 V N 0.084 119.937 119.914 -0.100 0.000 2.358 265 V HA -0.256 3.864 4.120 0.000 0.000 0.246 265 V C 2.527 178.509 176.094 -0.186 0.000 1.047 265 V CA 2.343 64.584 62.300 -0.100 0.000 1.035 265 V CB -0.627 31.164 31.823 -0.054 0.000 0.658 265 V HN 0.665 nan 8.190 nan 0.000 0.452 266 K N 0.051 120.174 120.400 -0.461 0.000 2.063 266 K HA -0.281 4.040 4.320 0.000 0.000 0.208 266 K C 2.217 178.667 176.600 -0.250 0.000 1.048 266 K CA 2.139 58.038 56.287 -0.646 0.000 0.928 266 K CB -0.095 31.804 32.500 -1.001 0.000 0.713 266 K HN 0.595 nan 8.250 nan 0.000 0.442 267 E N -0.151 119.939 120.200 -0.184 0.000 2.072 267 E HA -0.175 4.175 4.350 0.000 0.000 0.191 267 E C 1.729 178.303 176.600 -0.043 0.000 0.985 267 E CA 1.194 57.539 56.400 -0.091 0.000 0.801 267 E CB -0.140 29.509 29.700 -0.084 0.000 0.750 267 E HN 0.396 nan 8.360 nan 0.000 0.452 268 A N 0.315 123.110 122.820 -0.041 0.000 1.933 268 A HA -0.165 4.155 4.320 0.000 0.000 0.218 268 A C 2.348 179.955 177.584 0.038 0.000 1.175 268 A CA 1.752 53.785 52.037 -0.007 0.000 0.628 268 A CB -0.851 18.142 19.000 -0.012 0.000 0.814 268 A HN 0.343 nan 8.150 nan 0.000 0.444 269 S N -0.166 115.578 115.700 0.074 0.000 2.402 269 S HA -0.144 4.326 4.470 0.000 0.000 0.229 269 S C 1.488 176.182 174.600 0.157 0.000 1.021 269 S CA 1.635 59.934 58.200 0.165 0.000 0.974 269 S CB -0.540 62.847 63.200 0.311 0.000 0.800 269 S HN 0.742 nan 8.310 nan 0.000 0.484 270 N N -0.303 118.464 118.700 0.112 0.000 2.280 270 N HA 0.252 4.992 4.740 0.000 0.000 0.192 270 N C 0.945 176.486 175.510 0.051 0.000 1.109 270 N CA 0.292 53.397 53.050 0.091 0.000 0.855 270 N CB 0.511 39.044 38.487 0.077 0.000 0.974 270 N HN 0.405 nan 8.380 nan 0.000 0.482 271 G N 1.080 109.902 108.800 0.036 0.000 3.110 271 G HA2 0.112 4.073 3.960 0.000 0.000 0.207 271 G HA3 0.112 4.073 3.960 0.000 0.000 0.207 271 G C -1.448 173.461 174.900 0.016 0.000 1.841 271 G CA -0.085 45.026 45.100 0.018 0.000 0.751 271 G HN -0.041 nan 8.290 nan 0.000 0.771 272 P HA 0.096 nan 4.420 nan 0.000 0.233 272 P C 0.831 178.131 177.300 -0.001 0.000 1.167 272 P CA 0.950 64.049 63.100 -0.002 0.000 0.770 272 P CB 0.223 31.916 31.700 -0.010 0.000 0.837 273 M N -0.853 118.757 119.600 0.017 0.000 2.778 273 M HA 0.192 4.672 4.480 0.000 0.000 0.359 273 M C 0.261 176.596 176.300 0.058 0.000 1.216 273 M CA -0.646 54.670 55.300 0.027 0.000 0.935 273 M CB 0.429 33.051 32.600 0.036 0.000 1.330 273 M HN -0.294 nan 8.290 nan 0.000 0.516 274 K N 1.094 121.522 120.400 0.047 0.000 2.472 274 K HA 0.225 4.545 4.320 0.000 0.000 0.280 274 K C 1.125 177.733 176.600 0.012 0.000 1.028 274 K CA 1.617 57.942 56.287 0.063 0.000 1.045 274 K CB 0.060 32.585 32.500 0.041 0.000 0.902 274 K HN 0.473 nan 8.250 nan 0.000 0.478 275 G N 3.437 112.243 108.800 0.009 0.000 2.225 275 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 275 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 275 G C 0.716 175.432 174.900 -0.306 0.000 0.988 275 G CA 0.508 45.431 45.100 -0.296 0.000 0.625 275 G HN 0.569 nan 8.290 nan 0.000 0.527 276 I N -0.854 119.717 120.570 0.001 0.000 3.196 276 I HA 0.442 4.612 4.170 0.000 0.000 0.248 276 I C 1.218 177.476 176.117 0.234 0.000 1.105 276 I CA 0.223 61.560 61.300 0.062 0.000 1.482 276 I CB -0.022 37.987 38.000 0.015 0.000 1.400 276 I HN 0.228 nan 8.210 nan 0.000 0.464 277 M N 1.068 120.801 119.600 0.221 0.000 2.216 277 M HA 0.523 5.003 4.480 0.000 0.000 0.356 277 M C -0.136 176.317 176.300 0.256 0.000 1.205 277 M CA -0.058 55.368 55.300 0.211 0.000 1.122 277 M CB 1.119 33.794 32.600 0.125 0.000 1.571 277 M HN 0.146 nan 8.290 nan 0.000 0.464 278 G N 3.063 111.921 108.800 0.098 0.000 2.818 278 G HA2 0.768 4.728 3.960 0.000 0.000 0.286 278 G HA3 0.768 4.728 3.960 0.000 0.000 0.286 278 G C -2.118 172.787 174.900 0.009 0.000 1.364 278 G CA -0.628 44.347 45.100 -0.209 0.000 0.938 278 G HN 0.835 nan 8.290 nan 0.000 0.490 279 Y N -2.668 117.577 120.300 -0.091 0.000 2.609 279 Y HA 0.832 5.382 4.550 0.000 0.000 0.336 279 Y C -0.621 175.339 175.900 0.099 0.000 1.129 279 Y CA -1.201 56.924 58.100 0.042 0.000 1.040 279 Y CB 1.788 40.252 38.460 0.006 0.000 1.310 279 Y HN 0.769 nan 8.280 nan 0.000 0.460 280 T N 0.037 114.809 114.554 0.363 0.000 2.889 280 T HA 0.509 4.859 4.350 0.000 0.000 0.315 280 T C -0.715 174.159 174.700 0.290 0.000 1.291 280 T CA -0.452 61.809 62.100 0.267 0.000 1.028 280 T CB 1.501 70.471 68.868 0.170 0.000 1.235 280 T HN 0.745 nan 8.240 nan 0.000 0.491 281 S N 2.044 117.859 115.700 0.191 0.000 2.730 281 S HA 0.303 4.773 4.470 0.000 0.000 0.244 281 S C -0.428 174.205 174.600 0.056 0.000 1.022 281 S CA -0.418 57.836 58.200 0.089 0.000 1.014 281 S CB 0.190 63.407 63.200 0.027 0.000 0.963 281 S HN 0.656 nan 8.310 nan 0.000 0.540 282 D N 2.024 122.460 120.400 0.060 0.000 2.340 282 D HA 0.261 4.902 4.640 0.000 0.000 0.251 282 D C -0.400 175.920 176.300 0.033 0.000 1.080 282 D CA -0.428 53.584 54.000 0.021 0.000 0.971 282 D CB 0.525 41.312 40.800 -0.022 0.000 1.137 282 D HN -0.103 nan 8.370 nan 0.000 0.475 283 D N 0.810 121.217 120.400 0.011 0.000 2.801 283 D HA 0.082 4.722 4.640 0.000 0.000 0.232 283 D C 0.016 176.313 176.300 -0.005 0.000 1.128 283 D CA -0.097 53.917 54.000 0.024 0.000 1.003 283 D CB -0.397 40.411 40.800 0.013 0.000 1.110 283 D HN 0.101 nan 8.370 nan 0.000 0.477 284 V N -0.944 118.966 119.914 -0.006 0.000 2.881 284 V HA 0.537 4.657 4.120 0.000 0.000 0.303 284 V C 0.690 176.707 176.094 -0.128 0.000 1.070 284 V CA -0.720 61.500 62.300 -0.132 0.000 1.074 284 V CB 1.260 32.953 31.823 -0.217 0.000 1.012 284 V HN 0.094 nan 8.190 nan 0.000 0.482 285 V N 0.458 120.214 119.914 -0.263 0.000 3.155 285 V HA 0.652 4.772 4.120 0.000 0.000 0.313 285 V C 1.391 177.192 176.094 -0.487 0.000 1.162 285 V CA 0.049 62.195 62.300 -0.258 0.000 1.048 285 V CB 0.947 32.719 31.823 -0.085 0.000 1.092 285 V HN 1.228 nan 8.190 nan 0.000 0.447 286 S N 0.274 115.760 115.700 -0.358 0.000 2.374 286 S HA -0.244 4.226 4.470 0.000 0.000 0.227 286 S C 1.802 176.337 174.600 -0.107 0.000 1.037 286 S CA 2.289 60.346 58.200 -0.238 0.000 1.024 286 S CB -1.497 61.774 63.200 0.118 0.000 0.861 286 S HN 1.567 nan 8.310 nan 0.000 0.456 287 T N -0.137 114.348 114.554 -0.115 0.000 2.881 287 T HA -0.098 4.252 4.350 0.000 0.000 0.270 287 T C 1.198 175.798 174.700 -0.167 0.000 1.068 287 T CA 1.342 63.378 62.100 -0.107 0.000 1.131 287 T CB -0.735 68.076 68.868 -0.095 0.000 0.871 287 T HN 0.331 nan 8.240 nan 0.000 0.479 288 D N 0.672 120.892 120.400 -0.300 0.000 2.351 288 D HA 0.008 4.648 4.640 0.000 0.000 0.216 288 D C 0.740 176.655 176.300 -0.641 0.000 0.968 288 D CA 0.703 54.406 54.000 -0.495 0.000 0.899 288 D CB -0.281 40.113 40.800 -0.677 0.000 0.907 288 D HN 0.529 nan 8.370 nan 0.000 0.514 289 F N 0.115 119.944 119.950 -0.201 0.000 2.678 289 F HA 0.281 4.808 4.527 0.000 0.000 0.305 289 F C 0.964 176.748 175.800 -0.026 0.000 1.090 289 F CA -0.529 57.406 58.000 -0.109 0.000 1.272 289 F CB 0.150 39.083 39.000 -0.113 0.000 1.060 289 F HN -0.244 nan 8.300 nan 0.000 0.576 290 I N 1.123 121.733 120.570 0.066 0.000 2.664 290 I HA 0.122 4.292 4.170 0.000 0.000 0.284 290 I C 1.409 177.602 176.117 0.127 0.000 1.154 290 I CA 0.949 62.292 61.300 0.071 0.000 1.402 290 I CB -0.279 37.695 38.000 -0.043 0.000 1.395 290 I HN 0.491 nan 8.210 nan 0.000 0.545 291 G N 4.034 112.979 108.800 0.241 0.000 2.195 291 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 291 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 291 G C 0.465 175.450 174.900 0.141 0.000 0.984 291 G CA -0.088 45.129 45.100 0.196 0.000 0.633 291 G HN 0.682 nan 8.290 nan 0.000 0.525 292 C N 1.553 120.963 119.300 0.184 0.000 2.634 292 C HA 0.512 4.972 4.460 0.000 0.000 0.418 292 C C 1.987 177.104 174.990 0.213 0.000 1.373 292 C CA 0.797 59.955 59.018 0.233 0.000 1.756 292 C CB 0.036 27.993 27.740 0.362 0.000 2.589 292 C HN 0.503 nan 8.230 nan 0.000 0.602 293 K N 3.260 123.762 120.400 0.171 0.000 2.400 293 K HA 0.051 4.371 4.320 0.000 0.000 0.194 293 K C -0.137 176.463 176.600 0.001 0.000 1.033 293 K CA 0.471 56.779 56.287 0.035 0.000 1.021 293 K CB 0.102 32.552 32.500 -0.082 0.000 0.808 293 K HN 0.719 nan 8.250 nan 0.000 0.505 294 Y N 0.542 120.893 120.300 0.085 0.000 2.379 294 Y HA -0.070 4.480 4.550 0.000 0.000 0.337 294 Y C 1.783 177.738 175.900 0.092 0.000 1.238 294 Y CA 0.070 58.217 58.100 0.078 0.000 1.405 294 Y CB 1.020 39.535 38.460 0.091 0.000 1.310 294 Y HN -0.101 nan 8.280 nan 0.000 0.569 295 S N -0.033 115.794 115.700 0.211 0.000 2.414 295 S HA -0.038 4.432 4.470 0.000 0.000 0.227 295 S C 0.294 174.976 174.600 0.137 0.000 1.022 295 S CA 0.767 59.052 58.200 0.141 0.000 0.958 295 S CB 0.083 63.322 63.200 0.066 0.000 0.797 295 S HN 0.494 nan 8.310 nan 0.000 0.493 296 S N 0.176 115.974 115.700 0.163 0.000 2.626 296 S HA 0.562 5.032 4.470 0.000 0.000 0.275 296 S C -1.810 172.857 174.600 0.112 0.000 1.175 296 S CA -0.669 57.592 58.200 0.102 0.000 0.982 296 S CB 0.391 63.614 63.200 0.038 0.000 1.093 296 S HN 0.110 nan 8.310 nan 0.000 0.472 297 I N 4.694 125.316 120.570 0.085 0.000 2.420 297 I HA 0.413 4.583 4.170 0.000 0.000 0.282 297 I C -0.300 175.904 176.117 0.144 0.000 1.019 297 I CA -0.487 60.865 61.300 0.086 0.000 1.130 297 I CB 1.585 39.635 38.000 0.084 0.000 1.262 297 I HN 0.569 nan 8.210 nan 0.000 0.454 298 L N 5.961 127.282 121.223 0.164 0.000 2.513 298 L HA 0.181 4.521 4.340 0.000 0.000 0.272 298 L C 0.149 177.180 176.870 0.268 0.000 1.187 298 L CA 0.702 55.651 54.840 0.182 0.000 0.895 298 L CB 0.192 42.365 42.059 0.189 0.000 1.147 298 L HN 0.512 nan 8.230 nan 0.000 0.483 299 D N 4.741 125.285 120.400 0.240 0.000 2.456 299 D HA 0.067 4.708 4.640 0.000 0.000 0.219 299 D C 0.763 177.179 176.300 0.193 0.000 1.126 299 D CA -0.102 54.077 54.000 0.298 0.000 0.890 299 D CB 0.942 41.966 40.800 0.372 0.000 1.025 299 D HN 0.663 nan 8.370 nan 0.000 0.511 300 K N 3.225 123.739 120.400 0.189 0.000 2.009 300 K HA -0.166 4.154 4.320 0.000 0.000 0.210 300 K C 1.081 177.701 176.600 0.033 0.000 1.049 300 K CA 1.054 57.393 56.287 0.087 0.000 0.929 300 K CB 0.229 32.698 32.500 -0.053 0.000 0.714 300 K HN 0.267 nan 8.250 nan 0.000 0.440 301 N N 0.514 119.241 118.700 0.045 0.000 2.364 301 N HA -0.125 4.615 4.740 0.000 0.000 0.183 301 N C 1.347 176.884 175.510 0.045 0.000 1.022 301 N CA 1.181 54.249 53.050 0.030 0.000 0.883 301 N CB -0.199 38.312 38.487 0.040 0.000 0.965 301 N HN 0.291 nan 8.380 nan 0.000 0.438 302 A N -0.057 122.808 122.820 0.074 0.000 2.081 302 A HA 0.091 4.412 4.320 0.000 0.000 0.214 302 A C 0.989 178.583 177.584 0.017 0.000 1.158 302 A CA -0.112 51.960 52.037 0.058 0.000 0.724 302 A CB -0.208 18.846 19.000 0.091 0.000 0.826 302 A HN 0.277 nan 8.150 nan 0.000 0.463 303 C N 0.019 119.328 119.300 0.015 0.000 2.662 303 C HA 0.469 4.929 4.460 0.000 0.000 0.420 303 C C 0.254 175.233 174.990 -0.018 0.000 1.314 303 C CA 0.162 59.175 59.018 -0.009 0.000 1.963 303 C CB -0.631 27.111 27.740 0.003 0.000 2.686 303 C HN 0.567 nan 8.230 nan 0.000 0.609 304 I N 2.333 122.883 120.570 -0.034 0.000 2.619 304 I HA 0.673 4.843 4.170 0.000 0.000 0.292 304 I C -0.389 175.702 176.117 -0.042 0.000 1.100 304 I CA -0.191 61.092 61.300 -0.029 0.000 1.043 304 I CB 1.434 39.423 38.000 -0.019 0.000 1.239 304 I HN 0.730 nan 8.210 nan 0.000 0.420 305 A N 6.483 129.287 122.820 -0.027 0.000 2.303 305 A HA 0.543 4.863 4.320 0.000 0.000 0.320 305 A C 0.184 177.779 177.584 0.018 0.000 1.192 305 A CA -0.534 51.490 52.037 -0.021 0.000 0.821 305 A CB 1.055 20.036 19.000 -0.030 0.000 1.188 305 A HN 0.981 nan 8.150 nan 0.000 0.492 306 L N 2.664 123.927 121.223 0.068 0.000 2.044 306 L HA 0.087 4.427 4.340 0.000 0.000 0.205 306 L C 0.748 177.664 176.870 0.076 0.000 1.075 306 L CA 2.431 57.335 54.840 0.105 0.000 0.747 306 L CB -0.431 41.765 42.059 0.228 0.000 0.903 306 L HN 0.958 nan 8.230 nan 0.000 0.435 307 N N -2.905 115.849 118.700 0.090 0.000 3.387 307 N HA 0.165 4.905 4.740 0.000 0.000 0.322 307 N C -0.053 175.474 175.510 0.029 0.000 1.588 307 N CA 0.004 53.083 53.050 0.049 0.000 0.778 307 N CB -0.310 38.203 38.487 0.044 0.000 1.883 307 N HN -0.014 nan 8.380 nan 0.000 0.628 308 D N -1.656 118.749 120.400 0.008 0.000 2.363 308 D HA -0.017 4.623 4.640 0.000 0.000 0.220 308 D C 0.454 176.733 176.300 -0.034 0.000 0.994 308 D CA 0.953 54.938 54.000 -0.024 0.000 0.890 308 D CB -0.375 40.408 40.800 -0.027 0.000 0.906 308 D HN 0.489 nan 8.370 nan 0.000 0.530 309 S N -1.868 113.844 115.700 0.020 0.000 2.733 309 S HA 0.245 4.715 4.470 0.000 0.000 0.247 309 S C -0.190 174.491 174.600 0.135 0.000 1.043 309 S CA -0.863 57.360 58.200 0.038 0.000 1.066 309 S CB -0.262 62.966 63.200 0.046 0.000 1.045 309 S HN 0.084 nan 8.310 nan 0.000 0.586 310 F N 2.239 122.160 119.950 -0.048 0.000 2.496 310 F HA 0.733 5.260 4.527 0.000 0.000 0.341 310 F C -1.003 174.773 175.800 -0.040 0.000 1.134 310 F CA -0.853 57.125 58.000 -0.037 0.000 0.968 310 F CB 1.802 40.785 39.000 -0.027 0.000 1.205 310 F HN -0.024 nan 8.300 nan 0.000 0.436 311 V N 5.073 124.748 119.914 -0.397 0.000 2.962 311 V HA 0.471 4.591 4.120 0.000 0.000 0.313 311 V C -0.943 174.949 176.094 -0.337 0.000 1.099 311 V CA -1.238 60.900 62.300 -0.271 0.000 0.971 311 V CB 2.352 34.074 31.823 -0.169 0.000 1.028 311 V HN 0.578 nan 8.190 nan 0.000 0.430 312 K N 3.448 123.722 120.400 -0.210 0.000 2.394 312 K HA 0.681 5.001 4.320 0.000 0.000 0.260 312 K C -1.637 174.895 176.600 -0.112 0.000 0.967 312 K CA -0.510 55.674 56.287 -0.171 0.000 0.855 312 K CB 1.042 33.462 32.500 -0.133 0.000 1.101 312 K HN 0.625 nan 8.250 nan 0.000 0.433 313 L N 5.388 126.548 121.223 -0.106 0.000 2.317 313 L HA 0.496 4.837 4.340 0.000 0.000 0.281 313 L C -0.370 176.447 176.870 -0.088 0.000 1.024 313 L CA -1.152 53.645 54.840 -0.071 0.000 0.810 313 L CB 1.471 43.500 42.059 -0.050 0.000 1.240 313 L HN 0.497 nan 8.230 nan 0.000 0.427 314 I N 2.173 122.693 120.570 -0.083 0.000 2.362 314 I HA 0.354 4.524 4.170 0.000 0.000 0.289 314 I C -0.090 175.927 176.117 -0.166 0.000 0.994 314 I CA -0.047 61.155 61.300 -0.163 0.000 1.158 314 I CB 1.525 39.426 38.000 -0.165 0.000 1.315 314 I HN 0.496 nan 8.210 nan 0.000 0.451 315 S N 6.128 121.681 115.700 -0.246 0.000 2.672 315 S HA 0.559 5.029 4.470 0.000 0.000 0.291 315 S C -1.248 173.221 174.600 -0.219 0.000 1.145 315 S CA -0.502 57.603 58.200 -0.159 0.000 1.013 315 S CB 0.755 63.921 63.200 -0.057 0.000 1.017 315 S HN 0.406 nan 8.310 nan 0.000 0.487 316 W N 4.065 125.257 121.300 -0.178 0.000 2.283 316 W HA 0.606 5.267 4.660 0.000 0.000 0.341 316 W C -0.424 176.020 176.519 -0.125 0.000 1.206 316 W CA -0.237 56.893 57.345 -0.360 0.000 1.294 316 W CB 0.754 29.500 29.460 -1.190 0.000 1.154 316 W HN 0.664 nan 8.180 nan 0.000 0.613 317 Y N -0.548 119.735 120.300 -0.027 0.000 2.424 317 Y HA 0.234 4.784 4.550 0.000 0.000 0.323 317 Y C -1.136 174.801 175.900 0.061 0.000 1.174 317 Y CA -2.196 55.912 58.100 0.013 0.000 1.060 317 Y CB 0.380 38.854 38.460 0.023 0.000 1.314 317 Y HN 0.324 nan 8.280 nan 0.000 0.439 318 D N 4.057 124.540 120.400 0.139 0.000 2.344 318 D HA 0.025 4.665 4.640 0.000 0.000 0.253 318 D C 0.751 177.129 176.300 0.131 0.000 1.255 318 D CA 0.226 54.287 54.000 0.100 0.000 0.894 318 D CB 0.612 41.529 40.800 0.196 0.000 1.067 318 D HN 0.835 nan 8.370 nan 0.000 0.492 319 N N 3.338 122.030 118.700 -0.012 0.000 2.364 319 N HA -0.178 4.562 4.740 0.000 0.000 0.183 319 N C 0.826 176.430 175.510 0.157 0.000 1.022 319 N CA 0.888 54.007 53.050 0.114 0.000 0.883 319 N CB 0.153 38.600 38.487 -0.067 0.000 0.965 319 N HN 0.553 nan 8.380 nan 0.000 0.438 320 E N 0.626 120.910 120.200 0.139 0.000 2.045 320 E HA 0.097 4.447 4.350 0.000 0.000 0.190 320 E C 1.819 178.483 176.600 0.106 0.000 0.968 320 E CA 0.638 57.119 56.400 0.135 0.000 0.813 320 E CB 0.107 29.913 29.700 0.176 0.000 0.780 320 E HN 0.231 nan 8.360 nan 0.000 0.455 321 S N 0.427 116.177 115.700 0.082 0.000 2.371 321 S HA -0.050 4.420 4.470 0.000 0.000 0.224 321 S C 1.961 176.610 174.600 0.082 0.000 1.029 321 S CA 0.907 59.118 58.200 0.019 0.000 0.978 321 S CB -0.318 62.898 63.200 0.028 0.000 0.833 321 S HN 0.408 nan 8.310 nan 0.000 0.466 322 G N 0.227 109.119 108.800 0.153 0.000 2.433 322 G HA2 -0.258 3.703 3.960 0.000 0.000 0.216 322 G HA3 -0.258 3.703 3.960 0.000 0.000 0.216 322 G C 1.282 176.266 174.900 0.139 0.000 1.186 322 G CA 0.896 46.091 45.100 0.159 0.000 0.779 322 G HN 0.523 nan 8.290 nan 0.000 0.543 323 Y N 1.916 122.264 120.300 0.079 0.000 2.181 323 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 323 Y C 3.169 179.083 175.900 0.024 0.000 1.146 323 Y CA 1.897 60.030 58.100 0.055 0.000 1.164 323 Y CB -0.151 38.355 38.460 0.077 0.000 0.982 323 Y HN 0.228 nan 8.280 nan 0.000 0.515 324 S N 0.394 116.168 115.700 0.122 0.000 2.382 324 S HA -0.196 4.274 4.470 0.000 0.000 0.228 324 S C 1.770 176.332 174.600 -0.063 0.000 1.027 324 S CA 1.275 59.491 58.200 0.026 0.000 0.991 324 S CB -0.390 62.835 63.200 0.040 0.000 0.823 324 S HN 0.565 nan 8.310 nan 0.000 0.469 325 N N 0.867 119.535 118.700 -0.053 0.000 2.188 325 N HA -0.013 4.727 4.740 0.000 0.000 0.184 325 N C 1.770 177.211 175.510 -0.114 0.000 1.018 325 N CA 0.706 53.712 53.050 -0.073 0.000 0.858 325 N CB -0.088 38.364 38.487 -0.059 0.000 0.989 325 N HN 0.218 nan 8.380 nan 0.000 0.426 326 R N 1.257 121.661 120.500 -0.159 0.000 2.092 326 R HA -0.010 4.330 4.340 0.000 0.000 0.231 326 R C 2.256 178.408 176.300 -0.247 0.000 1.119 326 R CA 0.335 56.313 56.100 -0.203 0.000 0.970 326 R CB -1.103 29.058 30.300 -0.233 0.000 0.864 326 R HN 0.297 nan 8.270 nan 0.000 0.440 327 L N 0.630 121.654 121.223 -0.331 0.000 2.046 327 L HA -0.141 4.199 4.340 0.000 0.000 0.208 327 L C 2.086 178.867 176.870 -0.149 0.000 1.077 327 L CA 1.057 55.735 54.840 -0.270 0.000 0.747 327 L CB -0.091 41.807 42.059 -0.269 0.000 0.896 327 L HN -0.115 nan 8.230 nan 0.000 0.432 328 V N -0.254 119.590 119.914 -0.116 0.000 2.358 328 V HA -0.274 3.846 4.120 0.000 0.000 0.246 328 V C 2.149 178.201 176.094 -0.070 0.000 1.047 328 V CA 1.881 64.136 62.300 -0.076 0.000 1.035 328 V CB -0.708 31.083 31.823 -0.053 0.000 0.658 328 V HN 0.464 nan 8.190 nan 0.000 0.452 329 D N 0.028 120.378 120.400 -0.082 0.000 2.116 329 D HA -0.180 4.460 4.640 0.000 0.000 0.193 329 D C 1.952 178.224 176.300 -0.046 0.000 0.998 329 D CA 1.296 55.256 54.000 -0.066 0.000 0.836 329 D CB -0.339 40.407 40.800 -0.090 0.000 0.951 329 D HN 0.329 nan 8.370 nan 0.000 0.449 330 L N 0.691 121.864 121.223 -0.082 0.000 2.046 330 L HA -0.060 4.280 4.340 0.000 0.000 0.208 330 L C 2.102 178.937 176.870 -0.058 0.000 1.077 330 L CA 1.753 56.550 54.840 -0.072 0.000 0.747 330 L CB -0.829 41.162 42.059 -0.113 0.000 0.896 330 L HN -0.014 nan 8.230 nan 0.000 0.432 331 A N -1.179 121.594 122.820 -0.077 0.000 1.877 331 A HA -0.160 4.160 4.320 0.000 0.000 0.216 331 A C 2.273 179.822 177.584 -0.059 0.000 1.186 331 A CA 2.054 54.041 52.037 -0.082 0.000 0.620 331 A CB -1.138 17.814 19.000 -0.080 0.000 0.822 331 A HN 0.289 nan 8.150 nan 0.000 0.443 332 V N -1.392 118.503 119.914 -0.031 0.000 2.287 332 V HA -0.296 3.824 4.120 0.000 0.000 0.248 332 V C 2.372 178.465 176.094 -0.001 0.000 1.053 332 V CA 2.227 64.518 62.300 -0.016 0.000 1.027 332 V CB -1.019 30.801 31.823 -0.005 0.000 0.646 332 V HN 0.720 nan 8.190 nan 0.000 0.447 333 Y N 0.487 120.731 120.300 -0.093 0.000 2.181 333 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 333 Y C 2.389 178.234 175.900 -0.091 0.000 1.146 333 Y CA 1.826 59.873 58.100 -0.089 0.000 1.164 333 Y CB -0.338 38.056 38.460 -0.111 0.000 0.982 333 Y HN 0.029 nan 8.280 nan 0.000 0.515 334 V N 0.408 120.221 119.914 -0.168 0.000 2.343 334 V HA -0.352 3.768 4.120 0.000 0.000 0.247 334 V C 2.665 178.676 176.094 -0.140 0.000 1.051 334 V CA 1.907 64.056 62.300 -0.253 0.000 1.036 334 V CB -1.519 30.121 31.823 -0.305 0.000 0.654 334 V HN 0.581 nan 8.190 nan 0.000 0.451 335 A N 0.522 123.275 122.820 -0.112 0.000 1.933 335 A HA -0.208 4.112 4.320 0.000 0.000 0.218 335 A C 2.515 180.043 177.584 -0.094 0.000 1.175 335 A CA 2.176 54.167 52.037 -0.077 0.000 0.628 335 A CB -0.753 18.212 19.000 -0.058 0.000 0.814 335 A HN 0.705 nan 8.150 nan 0.000 0.444 336 S N -0.828 114.787 115.700 -0.142 0.000 2.474 336 S HA -0.087 4.383 4.470 0.000 0.000 0.235 336 S C 1.693 176.186 174.600 -0.178 0.000 0.997 336 S CA 0.854 58.965 58.200 -0.148 0.000 0.949 336 S CB -0.278 62.829 63.200 -0.155 0.000 0.766 336 S HN 0.495 nan 8.310 nan 0.000 0.517 337 R N 1.569 121.939 120.500 -0.217 0.000 2.297 337 R HA 0.319 4.659 4.340 0.000 0.000 0.197 337 R C 1.057 177.311 176.300 -0.078 0.000 0.943 337 R CA 0.662 56.662 56.100 -0.166 0.000 1.038 337 R CB -0.589 29.621 30.300 -0.150 0.000 0.957 337 R HN 0.616 nan 8.270 nan 0.000 0.484 338 G N 1.174 109.941 108.800 -0.055 0.000 3.225 338 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 338 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 338 G C -0.659 174.238 174.900 -0.005 0.000 1.105 338 G CA -0.831 44.250 45.100 -0.033 0.000 0.831 338 G HN 0.061 nan 8.290 nan 0.000 0.578 339 L N 0.000 121.220 121.223 -0.004 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.846 54.840 0.010 0.000 0.813 339 L CB 0.000 42.060 42.059 0.002 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502