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 1x6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQKVVSIGD INVANDLPFV LFGGMNVLES RDLAMRICEH YVTVTQKLGI DATA SEQUENCE PYVFKASFDK ANRSSIHSYR GPGLEEGMKI FQELKQTFGV KIITDVHEPS DATA SEQUENCE QAQPVADVVD VIQLPAFLAR QTDLVEAMAK TGAVINVKKP QFVSPGQMGN DATA SEQUENCE IVDKFKEGGN EKVILCDRGA NFGYDNLVVD MLGFSIMKKV SGNSPVIFDV DATA SEQUENCE THALQXXXXX XXXXXXXRAQ VAELARAGMA VGLAGLFIEA HPDPEHAKCD DATA SEQUENCE GPSALPLAKL EPFLKQMKAI DDLVKGFEEL DTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.654 122.061 120.400 0.011 0.000 2.087 2 K HA 0.744 5.066 4.320 0.004 0.000 0.255 2 K C -0.499 176.109 176.600 0.013 0.000 0.988 2 K CA -0.886 55.408 56.287 0.012 0.000 0.915 2 K CB 1.186 33.692 32.500 0.010 0.000 1.043 2 K HN 0.467 nan 8.250 nan 0.000 0.457 3 Q N 1.493 121.302 119.800 0.015 0.000 2.259 3 Q HA 0.137 4.479 4.340 0.004 0.000 0.246 3 Q C -0.734 175.275 176.000 0.015 0.000 0.920 3 Q CA -0.555 55.257 55.803 0.016 0.000 0.895 3 Q CB 1.532 30.282 28.738 0.021 0.000 1.220 3 Q HN 0.602 nan 8.270 nan 0.000 0.439 4 K N 0.448 120.856 120.400 0.014 0.000 2.326 4 K HA 0.263 4.586 4.320 0.004 0.000 0.275 4 K C -0.987 175.622 176.600 0.015 0.000 1.018 4 K CA -0.178 56.116 56.287 0.012 0.000 0.962 4 K CB 0.631 33.136 32.500 0.010 0.000 0.953 4 K HN 0.302 nan 8.250 nan 0.000 0.475 5 V N 5.025 124.947 119.914 0.014 0.000 2.459 5 V HA 0.361 4.483 4.120 0.004 0.000 0.295 5 V C -0.901 175.201 176.094 0.014 0.000 1.029 5 V CA -0.910 61.399 62.300 0.016 0.000 0.874 5 V CB 1.739 33.569 31.823 0.012 0.000 0.985 5 V HN 0.583 nan 8.190 nan 0.000 0.438 6 V N 4.396 124.322 119.914 0.020 0.000 2.349 6 V HA 0.418 4.541 4.120 0.004 0.000 0.284 6 V C 0.229 176.337 176.094 0.022 0.000 1.014 6 V CA -0.469 61.841 62.300 0.017 0.000 0.826 6 V CB 1.810 33.643 31.823 0.016 0.000 1.009 6 V HN 0.981 nan 8.190 nan 0.000 0.431 7 S N 5.348 121.055 115.700 0.011 0.000 2.554 7 S HA 0.764 5.236 4.470 0.004 0.000 0.278 7 S C -0.498 174.102 174.600 0.001 0.000 1.242 7 S CA -0.592 57.610 58.200 0.003 0.000 1.051 7 S CB 1.394 64.592 63.200 -0.003 0.000 0.986 7 S HN 0.511 nan 8.310 nan 0.000 0.502 8 I N 2.902 123.465 120.570 -0.011 0.000 2.555 8 I HA 0.528 4.700 4.170 0.004 0.000 0.275 8 I C 1.041 177.136 176.117 -0.036 0.000 1.082 8 I CA -0.101 61.187 61.300 -0.020 0.000 1.167 8 I CB 0.172 38.155 38.000 -0.028 0.000 1.312 8 I HN 1.154 nan 8.210 nan 0.000 0.493 9 G N 4.786 113.571 108.800 -0.025 0.000 2.527 9 G HA2 -0.310 3.653 3.960 0.004 0.000 0.268 9 G HA3 -0.310 3.653 3.960 0.004 0.000 0.268 9 G C 0.598 175.482 174.900 -0.027 0.000 1.175 9 G CA 0.353 45.437 45.100 -0.026 0.000 0.962 9 G HN 0.725 nan 8.290 nan 0.000 0.560 10 D N 0.926 121.308 120.400 -0.031 0.000 2.352 10 D HA 0.057 4.699 4.640 0.004 0.000 0.232 10 D C 1.106 177.382 176.300 -0.039 0.000 1.055 10 D CA 0.502 54.484 54.000 -0.030 0.000 0.891 10 D CB -0.152 40.631 40.800 -0.027 0.000 0.897 10 D HN 0.614 nan 8.370 nan 0.000 0.529 11 I N 0.958 121.499 120.570 -0.048 0.000 2.359 11 I HA 0.169 4.341 4.170 0.004 0.000 0.294 11 I C -0.205 175.888 176.117 -0.039 0.000 0.987 11 I CA -0.789 60.474 61.300 -0.062 0.000 1.225 11 I CB 1.112 39.050 38.000 -0.102 0.000 1.366 11 I HN -0.270 nan 8.210 nan 0.000 0.466 12 N N 5.866 124.547 118.700 -0.033 0.000 2.511 12 N HA 0.306 5.049 4.740 0.004 0.000 0.249 12 N C -0.765 174.748 175.510 0.005 0.000 0.971 12 N CA -0.327 52.716 53.050 -0.011 0.000 0.938 12 N CB 1.925 40.406 38.487 -0.010 0.000 1.131 12 N HN 0.224 nan 8.380 nan 0.000 0.505 13 V N 1.202 121.136 119.914 0.033 0.000 2.432 13 V HA 0.843 4.965 4.120 0.004 0.000 0.275 13 V C 0.320 176.452 176.094 0.064 0.000 1.043 13 V CA -0.533 61.813 62.300 0.077 0.000 0.925 13 V CB 0.604 32.518 31.823 0.152 0.000 0.985 13 V HN 0.747 nan 8.190 nan 0.000 0.466 14 A N 3.379 126.239 122.820 0.066 0.000 2.594 14 A HA 0.445 4.767 4.320 0.004 0.000 0.296 14 A C 0.258 177.875 177.584 0.054 0.000 1.056 14 A CA -0.630 51.437 52.037 0.050 0.000 0.693 14 A CB 0.772 19.791 19.000 0.033 0.000 1.278 14 A HN 0.714 nan 8.150 nan 0.000 0.408 15 N N 0.164 118.890 118.700 0.043 0.000 2.443 15 N HA -0.167 4.575 4.740 0.004 0.000 0.184 15 N C 0.527 176.060 175.510 0.038 0.000 1.037 15 N CA 1.499 54.572 53.050 0.039 0.000 0.896 15 N CB 0.132 38.636 38.487 0.028 0.000 0.959 15 N HN 0.759 nan 8.380 nan 0.000 0.442 16 D N -0.309 120.113 120.400 0.036 0.000 2.417 16 D HA 0.046 4.688 4.640 0.004 0.000 0.207 16 D C 0.509 176.828 176.300 0.032 0.000 1.075 16 D CA -0.049 53.971 54.000 0.033 0.000 0.851 16 D CB -0.087 40.729 40.800 0.028 0.000 0.976 16 D HN 0.110 nan 8.370 nan 0.000 0.505 17 L N 0.305 121.548 121.223 0.034 0.000 2.475 17 L HA 0.359 4.702 4.340 0.004 0.000 0.253 17 L C -2.041 174.853 176.870 0.040 0.000 1.198 17 L CA -1.958 52.898 54.840 0.026 0.000 0.814 17 L CB 0.207 42.277 42.059 0.019 0.000 1.134 17 L HN -0.291 nan 8.230 nan 0.000 0.478 18 P HA -0.017 nan 4.420 nan 0.000 0.269 18 P C -0.785 176.544 177.300 0.049 0.000 1.215 18 P CA -0.235 62.884 63.100 0.031 0.000 0.780 18 P CB 0.306 31.987 31.700 -0.033 0.000 0.898 19 F N 2.417 122.366 119.950 -0.000 0.000 2.529 19 F HA 0.300 4.829 4.527 0.003 0.000 0.365 19 F C -0.507 175.308 175.800 0.025 0.000 1.102 19 F CA -0.581 57.433 58.000 0.025 0.000 1.271 19 F CB -0.142 38.872 39.000 0.023 0.000 1.120 19 F HN -0.019 nan 8.300 nan 0.000 0.579 20 V N 5.507 125.451 119.914 0.049 0.000 2.904 20 V HA 0.345 4.467 4.120 0.004 0.000 0.305 20 V C -0.299 175.833 176.094 0.064 0.000 1.067 20 V CA -0.836 61.380 62.300 -0.140 0.000 1.044 20 V CB 1.413 33.135 31.823 -0.170 0.000 1.050 20 V HN 0.849 nan 8.190 nan 0.000 0.475 21 L N 3.231 124.393 121.223 -0.101 0.000 2.349 21 L HA 0.575 4.917 4.340 0.004 0.000 0.278 21 L C -0.932 175.951 176.870 0.022 0.000 0.996 21 L CA 0.013 54.953 54.840 0.166 0.000 0.825 21 L CB 1.057 43.206 42.059 0.149 0.000 1.243 21 L HN 0.455 nan 8.230 nan 0.000 0.412 22 F N 4.605 124.566 119.950 0.019 0.000 2.732 22 F HA 0.576 5.105 4.527 0.003 0.000 0.312 22 F C 1.221 176.762 175.800 -0.432 0.000 1.240 22 F CA -0.544 57.354 58.000 -0.170 0.000 1.211 22 F CB 0.214 39.145 39.000 -0.116 0.000 1.331 22 F HN 0.599 nan 8.300 nan 0.000 0.537 23 G N -0.412 108.300 108.800 -0.146 0.000 2.580 23 G HA2 0.613 4.575 3.960 0.004 0.000 0.278 23 G HA3 0.613 4.575 3.960 0.004 0.000 0.278 23 G C 0.213 174.725 174.900 -0.646 0.000 1.212 23 G CA 0.184 44.976 45.100 -0.514 0.000 0.939 23 G HN 0.739 nan 8.290 nan 0.000 0.513 24 G N -1.077 107.354 108.800 -0.616 0.000 2.513 24 G HA2 0.491 4.453 3.960 0.004 0.000 0.182 24 G HA3 0.491 4.453 3.960 0.004 0.000 0.182 24 G C -0.620 174.295 174.900 0.024 0.000 1.190 24 G CA -0.047 44.836 45.100 -0.362 0.000 0.987 24 G HN 1.218 nan 8.290 nan 0.000 0.479 25 M N -0.606 118.954 119.600 -0.066 0.000 2.727 25 M HA 0.639 5.121 4.480 0.004 0.000 0.300 25 M C 0.694 177.037 176.300 0.072 0.000 1.246 25 M CA -1.027 54.338 55.300 0.109 0.000 0.835 25 M CB 1.974 34.704 32.600 0.217 0.000 1.755 25 M HN 0.482 nan 8.290 nan 0.000 0.473 26 N N 0.658 119.441 118.700 0.138 0.000 2.093 26 N HA 0.045 4.787 4.740 0.004 0.000 0.191 26 N C -0.100 175.487 175.510 0.129 0.000 1.062 26 N CA 1.391 54.515 53.050 0.124 0.000 0.854 26 N CB 0.226 38.785 38.487 0.120 0.000 1.043 26 N HN 0.558 nan 8.380 nan 0.000 0.438 27 V N 1.000 121.011 119.914 0.162 0.000 3.093 27 V HA 0.365 4.488 4.120 0.004 0.000 0.320 27 V C 0.495 176.720 176.094 0.218 0.000 1.093 27 V CA -0.717 61.685 62.300 0.169 0.000 1.016 27 V CB 1.921 33.849 31.823 0.175 0.000 1.096 27 V HN 0.147 nan 8.190 nan 0.000 0.452 28 L N 1.703 123.058 121.223 0.220 0.000 2.422 28 L HA 0.254 4.596 4.340 0.004 0.000 0.256 28 L C 1.402 178.426 176.870 0.258 0.000 1.202 28 L CA 0.153 55.123 54.840 0.217 0.000 1.119 28 L CB -0.205 41.944 42.059 0.150 0.000 1.383 28 L HN 0.771 nan 8.230 nan 0.000 0.411 29 E N 0.768 121.121 120.200 0.255 0.000 2.038 29 E HA -0.136 4.217 4.350 0.004 0.000 0.195 29 E C 0.343 177.022 176.600 0.131 0.000 1.000 29 E CA 1.406 57.935 56.400 0.215 0.000 0.803 29 E CB 0.185 29.983 29.700 0.162 0.000 0.750 29 E HN 0.659 nan 8.360 nan 0.000 0.448 30 S N -1.406 114.357 115.700 0.106 0.000 2.567 30 S HA 0.372 4.844 4.470 0.004 0.000 0.270 30 S C 0.048 174.684 174.600 0.059 0.000 1.152 30 S CA -1.016 57.224 58.200 0.066 0.000 0.835 30 S CB 1.636 64.858 63.200 0.036 0.000 1.115 30 S HN 0.141 nan 8.310 nan 0.000 0.459 31 R N 0.759 121.281 120.500 0.037 0.000 2.115 31 R HA 0.117 4.459 4.340 0.004 0.000 0.226 31 R C 0.723 177.043 176.300 0.033 0.000 1.100 31 R CA 1.506 57.623 56.100 0.029 0.000 0.980 31 R CB -1.080 29.227 30.300 0.012 0.000 0.875 31 R HN 0.592 nan 8.270 nan 0.000 0.445 32 D N 0.435 120.851 120.400 0.028 0.000 2.265 32 D HA -0.117 4.526 4.640 0.004 0.000 0.208 32 D C 1.531 177.845 176.300 0.024 0.000 0.977 32 D CA 1.043 55.058 54.000 0.024 0.000 0.871 32 D CB 0.059 40.868 40.800 0.016 0.000 0.925 32 D HN 0.250 nan 8.370 nan 0.000 0.485 33 L N 0.139 121.380 121.223 0.030 0.000 2.362 33 L HA 0.266 4.608 4.340 0.004 0.000 0.204 33 L C 2.095 178.991 176.870 0.043 0.000 1.060 33 L CA 0.876 55.728 54.840 0.021 0.000 0.827 33 L CB -0.551 41.522 42.059 0.023 0.000 1.027 33 L HN -0.100 nan 8.230 nan 0.000 0.474 34 A N 0.304 123.170 122.820 0.076 0.000 1.849 34 A HA -0.257 4.066 4.320 0.004 0.000 0.217 34 A C 2.227 179.816 177.584 0.009 0.000 1.202 34 A CA 2.531 54.635 52.037 0.112 0.000 0.629 34 A CB -0.728 18.336 19.000 0.106 0.000 0.834 34 A HN 0.481 nan 8.150 nan 0.000 0.447 35 M N -1.137 118.470 119.600 0.012 0.000 2.108 35 M HA -0.220 4.262 4.480 0.004 0.000 0.257 35 M C 2.370 178.678 176.300 0.013 0.000 1.071 35 M CA 2.177 57.507 55.300 0.051 0.000 1.093 35 M CB -0.954 31.728 32.600 0.137 0.000 1.345 35 M HN 0.585 nan 8.290 nan 0.000 0.403 36 R N 0.542 121.055 120.500 0.021 0.000 2.096 36 R HA -0.140 4.202 4.340 0.004 0.000 0.235 36 R C 2.004 178.298 176.300 -0.010 0.000 1.127 36 R CA 1.205 57.306 56.100 0.003 0.000 0.968 36 R CB 0.020 30.315 30.300 -0.008 0.000 0.861 36 R HN 0.258 nan 8.270 nan 0.000 0.440 37 I N 0.435 121.018 120.570 0.022 0.000 2.133 37 I HA -0.270 3.902 4.170 0.004 0.000 0.238 37 I C 2.603 178.800 176.117 0.134 0.000 1.074 37 I CA 0.894 62.254 61.300 0.100 0.000 1.342 37 I CB -1.550 36.598 38.000 0.248 0.000 1.053 37 I HN 0.347 nan 8.210 nan 0.000 0.404 38 C N 1.206 120.506 119.300 0.001 0.000 2.430 38 C HA -0.124 4.338 4.460 0.004 0.000 0.288 38 C C 2.711 177.434 174.990 -0.444 0.000 1.448 38 C CA 0.743 59.627 59.018 -0.224 0.000 1.784 38 C CB -1.116 26.121 27.740 -0.838 0.000 1.776 38 C HN 0.425 nan 8.230 nan 0.000 0.547 39 E N -0.433 119.539 120.200 -0.380 0.000 2.086 39 E HA -0.142 4.210 4.350 0.004 0.000 0.190 39 E C 1.919 178.453 176.600 -0.110 0.000 0.975 39 E CA 1.091 57.263 56.400 -0.380 0.000 0.813 39 E CB -0.629 29.013 29.700 -0.097 0.000 0.768 39 E HN 0.861 nan 8.360 nan 0.000 0.457 40 H N -1.406 117.560 119.070 -0.173 0.000 2.389 40 H HA -0.128 4.430 4.556 0.004 0.000 0.299 40 H C 1.790 176.994 175.328 -0.207 0.000 1.081 40 H CA 1.010 56.949 56.048 -0.181 0.000 1.345 40 H CB 0.227 29.854 29.762 -0.225 0.000 1.393 40 H HN 0.127 nan 8.280 nan 0.000 0.520 41 Y N 0.451 120.620 120.300 -0.219 0.000 2.070 41 Y HA -0.269 4.284 4.550 0.004 0.000 0.279 41 Y C 2.809 178.471 175.900 -0.397 0.000 1.134 41 Y CA 1.428 59.256 58.100 -0.455 0.000 1.113 41 Y CB -0.772 37.286 38.460 -0.670 0.000 0.981 41 Y HN -0.004 nan 8.280 nan 0.000 0.487 42 V N -0.514 119.365 119.914 -0.059 0.000 2.233 42 V HA -0.425 3.697 4.120 0.004 0.000 0.252 42 V C 2.261 178.355 176.094 -0.000 0.000 1.063 42 V CA 2.580 64.891 62.300 0.017 0.000 1.032 42 V CB -1.392 30.429 31.823 -0.003 0.000 0.645 42 V HN 0.484 nan 8.190 nan 0.000 0.446 43 T N 0.066 114.623 114.554 0.004 0.000 2.665 43 T HA -0.199 4.154 4.350 0.004 0.000 0.268 43 T C 1.865 176.572 174.700 0.011 0.000 1.035 43 T CA 1.948 64.070 62.100 0.036 0.000 1.151 43 T CB -0.333 68.582 68.868 0.078 0.000 0.862 43 T HN 0.323 nan 8.240 nan 0.000 0.438 44 V N 1.940 121.831 119.914 -0.038 0.000 2.358 44 V HA -0.176 3.946 4.120 0.004 0.000 0.246 44 V C 2.970 179.021 176.094 -0.071 0.000 1.047 44 V CA 2.061 64.316 62.300 -0.075 0.000 1.035 44 V CB -1.546 30.153 31.823 -0.207 0.000 0.658 44 V HN 0.742 nan 8.190 nan 0.000 0.452 45 T N -1.374 113.122 114.554 -0.097 0.000 2.614 45 T HA -0.346 4.006 4.350 0.004 0.000 0.263 45 T C 1.881 176.555 174.700 -0.043 0.000 1.055 45 T CA 1.935 63.984 62.100 -0.085 0.000 1.162 45 T CB -0.571 68.236 68.868 -0.102 0.000 0.863 45 T HN 0.367 nan 8.240 nan 0.000 0.414 46 Q N 1.250 121.042 119.800 -0.013 0.000 2.118 46 Q HA -0.204 4.138 4.340 0.004 0.000 0.211 46 Q C 2.322 178.319 176.000 -0.005 0.000 0.998 46 Q CA 2.411 58.216 55.803 0.003 0.000 0.872 46 Q CB -0.292 28.462 28.738 0.028 0.000 0.925 46 Q HN 0.747 nan 8.270 nan 0.000 0.414 47 K N -0.378 120.019 120.400 -0.005 0.000 2.155 47 K HA -0.104 4.218 4.320 0.004 0.000 0.203 47 K C 1.552 178.145 176.600 -0.013 0.000 1.052 47 K CA 0.981 57.266 56.287 -0.003 0.000 0.948 47 K CB 0.056 32.559 32.500 0.005 0.000 0.728 47 K HN 0.258 nan 8.250 nan 0.000 0.448 48 L N -0.208 121.001 121.223 -0.024 0.000 2.529 48 L HA 0.187 4.529 4.340 0.004 0.000 0.223 48 L C 0.552 177.396 176.870 -0.043 0.000 1.113 48 L CA 0.394 55.217 54.840 -0.028 0.000 0.861 48 L CB 0.410 42.452 42.059 -0.027 0.000 1.012 48 L HN 0.533 nan 8.230 nan 0.000 0.461 49 G N 1.761 110.530 108.800 -0.051 0.000 2.452 49 G HA2 -0.225 3.737 3.960 0.004 0.000 0.275 49 G HA3 -0.225 3.737 3.960 0.004 0.000 0.275 49 G C -0.641 174.191 174.900 -0.114 0.000 1.131 49 G CA -0.312 44.748 45.100 -0.066 0.000 1.031 49 G HN 0.154 nan 8.290 nan 0.000 0.511 50 I N 0.207 120.694 120.570 -0.139 0.000 2.533 50 I HA 0.473 4.645 4.170 0.004 0.000 0.290 50 I C -1.997 174.002 176.117 -0.197 0.000 1.056 50 I CA -2.515 58.634 61.300 -0.251 0.000 1.057 50 I CB 2.180 39.985 38.000 -0.325 0.000 1.240 50 I HN -0.067 nan 8.210 nan 0.000 0.423 51 P HA 0.104 nan 4.420 nan 0.000 0.269 51 P C -1.606 175.628 177.300 -0.110 0.000 1.217 51 P CA 0.163 63.162 63.100 -0.168 0.000 0.783 51 P CB 0.304 31.877 31.700 -0.211 0.000 0.898 52 Y N 0.486 120.632 120.300 -0.258 0.000 2.480 52 Y HA 0.466 5.019 4.550 0.004 0.000 0.329 52 Y C -1.782 173.956 175.900 -0.271 0.000 1.127 52 Y CA -1.026 56.913 58.100 -0.268 0.000 1.037 52 Y CB 1.335 39.698 38.460 -0.162 0.000 1.320 52 Y HN 0.066 nan 8.280 nan 0.000 0.446 53 V N 7.982 127.349 119.914 -0.912 0.000 2.380 53 V HA 0.185 4.307 4.120 0.004 0.000 0.268 53 V C -0.268 175.314 176.094 -0.854 0.000 1.008 53 V CA -0.905 60.902 62.300 -0.822 0.000 0.823 53 V CB 0.287 31.770 31.823 -0.566 0.000 1.053 53 V HN 0.711 nan 8.190 nan 0.000 0.446 54 F N 4.450 123.630 119.950 -1.283 0.000 2.628 54 F HA 0.223 4.752 4.527 0.003 0.000 0.362 54 F C 0.356 176.006 175.800 -0.250 0.000 1.106 54 F CA 0.530 58.188 58.000 -0.569 0.000 1.333 54 F CB 0.435 39.298 39.000 -0.227 0.000 0.996 54 F HN 0.575 nan 8.300 nan 0.000 0.608 55 K N 4.519 124.238 120.400 -1.134 0.000 2.464 55 K HA 0.874 5.197 4.320 0.004 0.000 0.253 55 K C -2.084 174.033 176.600 -0.805 0.000 0.933 55 K CA -0.181 55.671 56.287 -0.724 0.000 0.801 55 K CB 1.914 34.122 32.500 -0.486 0.000 1.271 55 K HN 0.977 nan 8.250 nan 0.000 0.430 56 A N 1.450 124.128 122.820 -0.237 0.000 2.594 56 A HA 0.618 4.940 4.320 0.004 0.000 0.296 56 A C -1.406 176.328 177.584 0.251 0.000 1.056 56 A CA -0.873 51.190 52.037 0.042 0.000 0.693 56 A CB 1.509 20.652 19.000 0.239 0.000 1.278 56 A HN 0.605 nan 8.150 nan 0.000 0.408 57 S N 0.745 116.555 115.700 0.183 0.000 2.480 57 S HA 0.534 5.006 4.470 0.004 0.000 0.286 57 S C 0.233 174.912 174.600 0.131 0.000 1.180 57 S CA -0.217 58.040 58.200 0.095 0.000 1.075 57 S CB 0.269 63.482 63.200 0.023 0.000 0.996 57 S HN 1.086 nan 8.310 nan 0.000 0.487 58 F N -0.291 119.800 119.950 0.235 0.000 2.695 58 F HA 0.553 5.083 4.527 0.004 0.000 0.303 58 F C 0.212 176.044 175.800 0.054 0.000 1.091 58 F CA -0.516 57.570 58.000 0.144 0.000 1.300 58 F CB 0.280 39.402 39.000 0.203 0.000 1.071 58 F HN 0.342 nan 8.300 nan 0.000 0.578 59 D N 0.603 120.746 120.400 -0.428 0.000 2.602 59 D HA 0.365 5.007 4.640 0.004 0.000 0.236 59 D C -1.236 174.891 176.300 -0.288 0.000 1.209 59 D CA -0.464 53.318 54.000 -0.363 0.000 0.831 59 D CB 2.351 42.839 40.800 -0.521 0.000 1.478 59 D HN -0.073 nan 8.370 nan 0.000 0.438 60 K N 0.965 121.184 120.400 -0.302 0.000 2.695 60 K HA 0.464 4.786 4.320 0.004 0.000 0.255 60 K C -0.470 176.003 176.600 -0.212 0.000 1.016 60 K CA -0.436 55.739 56.287 -0.188 0.000 0.928 60 K CB 1.856 34.281 32.500 -0.126 0.000 1.235 60 K HN 0.397 nan 8.250 nan 0.000 0.467 61 A N 2.176 124.875 122.820 -0.200 0.000 2.220 61 A HA 0.050 4.372 4.320 0.004 0.000 0.211 61 A C 0.683 178.228 177.584 -0.064 0.000 1.176 61 A CA 0.319 52.267 52.037 -0.148 0.000 0.834 61 A CB 0.083 18.992 19.000 -0.152 0.000 0.868 61 A HN 0.600 nan 8.150 nan 0.000 0.488 62 N N 0.858 119.539 118.700 -0.032 0.000 2.251 62 N HA 0.068 4.810 4.740 0.004 0.000 0.217 62 N C -0.384 175.103 175.510 -0.038 0.000 1.124 62 N CA -0.127 52.888 53.050 -0.059 0.000 0.843 62 N CB 0.483 38.926 38.487 -0.073 0.000 1.024 62 N HN 0.298 nan 8.380 nan 0.000 0.501 63 R N 1.498 121.981 120.500 -0.027 0.000 2.641 63 R HA 0.149 4.491 4.340 0.004 0.000 0.269 63 R C 0.788 177.084 176.300 -0.006 0.000 1.074 63 R CA -0.050 56.045 56.100 -0.008 0.000 1.133 63 R CB 0.135 30.434 30.300 -0.002 0.000 1.029 63 R HN 0.117 nan 8.270 nan 0.000 0.488 64 S N -0.090 115.615 115.700 0.008 0.000 2.562 64 S HA 0.284 4.756 4.470 0.004 0.000 0.275 64 S C 0.060 174.676 174.600 0.027 0.000 1.281 64 S CA -0.470 57.736 58.200 0.010 0.000 1.045 64 S CB 1.275 64.481 63.200 0.010 0.000 0.962 64 S HN 0.710 nan 8.310 nan 0.000 0.503 65 S N 1.264 116.984 115.700 0.032 0.000 3.089 65 S HA -0.152 4.320 4.470 0.004 0.000 0.857 65 S C 0.522 175.165 174.600 0.072 0.000 1.012 65 S CA 0.003 58.243 58.200 0.067 0.000 1.286 65 S CB -1.243 62.005 63.200 0.080 0.000 0.913 65 S HN 0.792 nan 8.310 nan 0.000 0.247 66 I N 3.565 124.191 120.570 0.093 0.000 2.439 66 I HA -0.068 4.104 4.170 0.004 0.000 0.251 66 I C 1.152 177.257 176.117 -0.020 0.000 1.139 66 I CA 0.937 62.246 61.300 0.015 0.000 1.438 66 I CB -0.224 37.762 38.000 -0.024 0.000 1.085 66 I HN 0.693 nan 8.210 nan 0.000 0.427 67 H N 0.838 119.918 119.070 0.016 0.000 3.268 67 H HA 0.272 4.831 4.556 0.004 0.000 0.213 67 H C -0.318 175.032 175.328 0.037 0.000 1.858 67 H CA 0.024 56.087 56.048 0.025 0.000 1.386 67 H CB -0.262 29.511 29.762 0.019 0.000 1.734 67 H HN 0.050 nan 8.280 nan 0.000 0.612 68 S N -0.294 115.471 115.700 0.108 0.000 2.671 68 S HA 0.136 4.608 4.470 0.004 0.000 0.277 68 S C -1.321 173.368 174.600 0.149 0.000 1.165 68 S CA -0.898 57.374 58.200 0.120 0.000 0.822 68 S CB 1.143 64.399 63.200 0.093 0.000 1.150 68 S HN 0.377 nan 8.310 nan 0.000 0.479 69 Y N 3.336 123.650 120.300 0.022 0.000 2.674 69 Y HA 0.216 4.768 4.550 0.004 0.000 0.354 69 Y C 1.478 177.386 175.900 0.013 0.000 1.089 69 Y CA -0.391 57.721 58.100 0.021 0.000 1.444 69 Y CB -0.015 38.463 38.460 0.029 0.000 1.187 69 Y HN 0.534 nan 8.280 nan 0.000 0.523 70 R N 3.375 123.750 120.500 -0.209 0.000 2.070 70 R HA 0.095 4.437 4.340 0.004 0.000 0.232 70 R C 0.816 176.781 176.300 -0.558 0.000 1.138 70 R CA 1.198 57.130 56.100 -0.279 0.000 0.936 70 R CB -0.695 29.508 30.300 -0.162 0.000 0.839 70 R HN 0.921 nan 8.270 nan 0.000 0.429 71 G N -2.012 106.267 108.800 -0.867 0.000 2.369 71 G HA2 -0.011 3.951 3.960 0.004 0.000 0.307 71 G HA3 -0.011 3.951 3.960 0.004 0.000 0.307 71 G C -2.421 172.321 174.900 -0.265 0.000 1.327 71 G CA -0.688 43.862 45.100 -0.915 0.000 0.963 71 G HN -0.112 nan 8.290 nan 0.000 0.590 72 P HA 0.182 nan 4.420 nan 0.000 0.216 72 P C 1.152 178.519 177.300 0.111 0.000 1.157 72 P CA 2.923 66.105 63.100 0.136 0.000 0.880 72 P CB -0.119 31.671 31.700 0.150 0.000 0.791 73 G N -2.613 106.290 108.800 0.172 0.000 2.484 73 G HA2 -0.101 3.861 3.960 0.004 0.000 0.685 73 G HA3 -0.101 3.861 3.960 0.004 0.000 0.685 73 G C -0.107 174.884 174.900 0.152 0.000 1.294 73 G CA -0.372 44.831 45.100 0.172 0.000 0.879 73 G HN 0.261 nan 8.290 nan 0.000 0.646 74 L N 0.406 121.664 121.223 0.059 0.000 2.046 74 L HA 0.040 4.382 4.340 0.004 0.000 0.208 74 L C 2.367 179.090 176.870 -0.245 0.000 1.077 74 L CA 3.074 57.703 54.840 -0.351 0.000 0.747 74 L CB -0.602 41.358 42.059 -0.164 0.000 0.896 74 L HN 0.906 nan 8.230 nan 0.000 0.432 75 E N 0.181 120.327 120.200 -0.089 0.000 2.204 75 E HA -0.273 4.080 4.350 0.004 0.000 0.194 75 E C 1.672 178.247 176.600 -0.043 0.000 0.989 75 E CA 1.341 57.708 56.400 -0.055 0.000 0.824 75 E CB 0.271 29.960 29.700 -0.019 0.000 0.756 75 E HN 0.573 nan 8.360 nan 0.000 0.477 76 E N -0.986 119.197 120.200 -0.029 0.000 2.460 76 E HA 0.094 4.446 4.350 0.004 0.000 0.200 76 E C 1.535 178.114 176.600 -0.036 0.000 1.011 76 E CA 0.754 57.145 56.400 -0.015 0.000 0.912 76 E CB 0.113 29.824 29.700 0.018 0.000 0.953 76 E HN 0.236 nan 8.360 nan 0.000 0.494 77 G N 0.708 109.471 108.800 -0.062 0.000 2.408 77 G HA2 -0.126 3.837 3.960 0.004 0.000 0.213 77 G HA3 -0.126 3.837 3.960 0.004 0.000 0.213 77 G C 1.423 176.220 174.900 -0.171 0.000 1.177 77 G CA 0.588 45.634 45.100 -0.090 0.000 0.802 77 G HN 0.149 nan 8.290 nan 0.000 0.533 78 M N 0.876 120.433 119.600 -0.071 0.000 2.149 78 M HA -0.043 4.439 4.480 0.004 0.000 0.261 78 M C 2.316 178.661 176.300 0.075 0.000 1.064 78 M CA 1.178 56.550 55.300 0.119 0.000 1.102 78 M CB -0.904 31.707 32.600 0.018 0.000 1.369 78 M HN 0.224 nan 8.290 nan 0.000 0.408 79 K N 0.365 120.758 120.400 -0.011 0.000 2.103 79 K HA -0.100 4.222 4.320 0.004 0.000 0.207 79 K C 1.891 178.473 176.600 -0.030 0.000 1.048 79 K CA 1.186 57.467 56.287 -0.009 0.000 0.930 79 K CB -0.316 32.173 32.500 -0.019 0.000 0.716 79 K HN 0.348 nan 8.250 nan 0.000 0.444 80 I N -0.086 120.411 120.570 -0.122 0.000 2.315 80 I HA -0.218 3.954 4.170 0.004 0.000 0.248 80 I C 1.739 177.776 176.117 -0.134 0.000 1.117 80 I CA 1.085 62.280 61.300 -0.174 0.000 1.404 80 I CB -0.338 37.481 38.000 -0.300 0.000 1.071 80 I HN -0.019 nan 8.210 nan 0.000 0.419 81 F N 1.329 121.333 119.950 0.091 0.000 2.186 81 F HA -0.161 4.367 4.527 0.003 0.000 0.299 81 F C 2.694 178.530 175.800 0.060 0.000 1.090 81 F CA 0.943 59.003 58.000 0.100 0.000 1.307 81 F CB -0.871 38.197 39.000 0.113 0.000 1.019 81 F HN 0.073 nan 8.300 nan 0.000 0.489 82 Q N 0.534 120.448 119.800 0.191 0.000 1.956 82 Q HA -0.296 4.047 4.340 0.004 0.000 0.208 82 Q C 2.222 178.266 176.000 0.073 0.000 0.998 82 Q CA 1.987 57.855 55.803 0.109 0.000 0.855 82 Q CB -1.111 27.666 28.738 0.065 0.000 0.928 82 Q HN 0.541 nan 8.270 nan 0.000 0.418 83 E N 0.535 120.760 120.200 0.043 0.000 2.147 83 E HA -0.202 4.150 4.350 0.004 0.000 0.199 83 E C 2.156 178.769 176.600 0.022 0.000 1.005 83 E CA 0.930 57.338 56.400 0.013 0.000 0.810 83 E CB -0.062 29.636 29.700 -0.003 0.000 0.736 83 E HN 0.286 nan 8.360 nan 0.000 0.460 84 L N 0.298 121.570 121.223 0.083 0.000 2.072 84 L HA -0.125 4.218 4.340 0.004 0.000 0.205 84 L C 2.606 179.571 176.870 0.159 0.000 1.079 84 L CA 1.086 56.022 54.840 0.159 0.000 0.752 84 L CB -0.318 41.817 42.059 0.126 0.000 0.906 84 L HN -0.006 nan 8.230 nan 0.000 0.436 85 K N 0.303 120.778 120.400 0.126 0.000 2.020 85 K HA -0.274 4.048 4.320 0.004 0.000 0.212 85 K C 2.178 178.808 176.600 0.051 0.000 1.050 85 K CA 2.189 58.533 56.287 0.095 0.000 0.929 85 K CB -0.303 32.245 32.500 0.081 0.000 0.714 85 K HN 0.511 nan 8.250 nan 0.000 0.443 86 Q N 0.279 120.086 119.800 0.013 0.000 1.967 86 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 86 Q C 1.954 177.894 176.000 -0.100 0.000 0.985 86 Q CA 1.930 57.713 55.803 -0.032 0.000 0.839 86 Q CB -0.983 27.732 28.738 -0.038 0.000 0.906 86 Q HN 0.056 nan 8.270 nan 0.000 0.423 87 T N -0.098 114.339 114.554 -0.195 0.000 2.822 87 T HA -0.113 4.240 4.350 0.004 0.000 0.270 87 T C 0.734 175.021 174.700 -0.688 0.000 1.064 87 T CA 1.551 63.361 62.100 -0.484 0.000 1.131 87 T CB -0.140 68.303 68.868 -0.708 0.000 0.858 87 T HN 0.290 nan 8.240 nan 0.000 0.483 88 F N -0.654 119.291 119.950 -0.010 0.000 2.834 88 F HA 0.425 4.954 4.527 0.003 0.000 0.332 88 F C 1.599 177.401 175.800 0.005 0.000 1.056 88 F CA -0.392 57.608 58.000 -0.001 0.000 1.178 88 F CB 0.081 39.078 39.000 -0.005 0.000 1.037 88 F HN 0.158 nan 8.300 nan 0.000 0.580 89 G N 2.333 111.219 108.800 0.143 0.000 2.333 89 G HA2 -0.049 3.913 3.960 0.004 0.000 0.296 89 G HA3 -0.049 3.913 3.960 0.004 0.000 0.296 89 G C -0.341 174.607 174.900 0.081 0.000 1.059 89 G CA 0.330 45.481 45.100 0.085 0.000 1.050 89 G HN 0.665 nan 8.290 nan 0.000 0.508 90 V N -3.868 116.090 119.914 0.074 0.000 3.102 90 V HA 0.950 5.072 4.120 0.004 0.000 0.312 90 V C -0.019 176.050 176.094 -0.042 0.000 1.135 90 V CA -2.112 60.187 62.300 -0.002 0.000 1.022 90 V CB 1.971 33.786 31.823 -0.013 0.000 1.056 90 V HN 0.228 nan 8.190 nan 0.000 0.436 91 K N 1.659 121.983 120.400 -0.127 0.000 2.118 91 K HA 0.737 5.060 4.320 0.004 0.000 0.264 91 K C -0.941 175.590 176.600 -0.115 0.000 1.000 91 K CA -0.243 55.975 56.287 -0.114 0.000 0.929 91 K CB 1.024 33.439 32.500 -0.141 0.000 1.021 91 K HN 0.653 nan 8.250 nan 0.000 0.463 92 I N 2.015 122.537 120.570 -0.080 0.000 2.433 92 I HA 0.425 4.597 4.170 0.004 0.000 0.292 92 I C -0.786 175.220 176.117 -0.184 0.000 1.001 92 I CA -0.483 60.759 61.300 -0.097 0.000 1.119 92 I CB 1.534 39.443 38.000 -0.153 0.000 1.289 92 I HN 0.529 nan 8.210 nan 0.000 0.438 93 I N 5.223 125.689 120.570 -0.174 0.000 2.465 93 I HA 0.676 4.848 4.170 0.004 0.000 0.291 93 I C -0.882 175.160 176.117 -0.125 0.000 1.014 93 I CA 0.164 61.402 61.300 -0.103 0.000 1.093 93 I CB 1.618 39.639 38.000 0.035 0.000 1.267 93 I HN 0.595 nan 8.210 nan 0.000 0.431 94 T N 5.344 119.851 114.554 -0.078 0.000 2.894 94 T HA 0.320 4.672 4.350 0.004 0.000 0.309 94 T C -1.638 173.094 174.700 0.053 0.000 1.208 94 T CA -0.729 61.381 62.100 0.016 0.000 1.016 94 T CB 1.275 70.188 68.868 0.076 0.000 1.192 94 T HN 0.764 nan 8.240 nan 0.000 0.491 95 D N 1.963 122.371 120.400 0.014 0.000 2.253 95 D HA 0.511 5.153 4.640 0.004 0.000 0.249 95 D C 0.386 176.633 176.300 -0.087 0.000 1.049 95 D CA -0.500 53.456 54.000 -0.074 0.000 0.929 95 D CB 1.648 42.351 40.800 -0.162 0.000 1.176 95 D HN 0.491 nan 8.370 nan 0.000 0.437 96 V N -1.002 118.852 119.914 -0.100 0.000 3.019 96 V HA 0.506 4.628 4.120 0.004 0.000 0.317 96 V C -0.520 175.451 176.094 -0.206 0.000 1.094 96 V CA -0.427 61.898 62.300 0.041 0.000 1.000 96 V CB 1.785 33.702 31.823 0.156 0.000 1.060 96 V HN 0.722 nan 8.190 nan 0.000 0.443 97 H N -0.581 118.547 119.070 0.097 0.000 3.067 97 H HA 0.476 5.034 4.556 0.003 0.000 0.241 97 H C -0.045 175.332 175.328 0.081 0.000 0.961 97 H CA 0.209 56.302 56.048 0.075 0.000 1.123 97 H CB 0.535 30.327 29.762 0.049 0.000 1.448 97 H HN 0.659 nan 8.280 nan 0.000 0.457 98 E N 0.973 121.302 120.200 0.216 0.000 2.195 98 E HA 0.201 4.554 4.350 0.004 0.000 0.271 98 E C -1.883 174.785 176.600 0.114 0.000 0.923 98 E CA -2.124 54.361 56.400 0.142 0.000 0.790 98 E CB 1.825 31.600 29.700 0.125 0.000 1.155 98 E HN -0.043 nan 8.360 nan 0.000 0.402 99 P HA -0.272 nan 4.420 nan 0.000 0.218 99 P C 1.496 178.837 177.300 0.067 0.000 1.154 99 P CA 2.228 65.368 63.100 0.066 0.000 0.872 99 P CB 0.252 31.980 31.700 0.046 0.000 0.790 100 S N -0.993 114.748 115.700 0.068 0.000 2.368 100 S HA -0.241 4.231 4.470 0.004 0.000 0.224 100 S C 2.025 176.669 174.600 0.073 0.000 1.029 100 S CA 1.055 59.292 58.200 0.062 0.000 0.988 100 S CB -1.366 61.867 63.200 0.055 0.000 0.838 100 S HN 0.209 nan 8.310 nan 0.000 0.462 101 Q N 1.393 121.255 119.800 0.103 0.000 2.197 101 Q HA -0.124 4.218 4.340 0.004 0.000 0.207 101 Q C 2.558 178.624 176.000 0.110 0.000 0.984 101 Q CA 1.356 57.235 55.803 0.125 0.000 0.869 101 Q CB -0.810 28.061 28.738 0.222 0.000 0.906 101 Q HN 0.776 nan 8.270 nan 0.000 0.426 102 A N 1.119 124.001 122.820 0.104 0.000 1.882 102 A HA -0.382 3.940 4.320 0.004 0.000 0.220 102 A C 2.060 179.685 177.584 0.068 0.000 1.253 102 A CA 2.230 54.321 52.037 0.090 0.000 0.664 102 A CB -0.887 18.163 19.000 0.083 0.000 0.838 102 A HN 0.326 nan 8.150 nan 0.000 0.460 103 Q N -0.054 119.779 119.800 0.054 0.000 2.050 103 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 103 Q C -0.395 175.623 176.000 0.030 0.000 0.980 103 Q CA 2.288 58.114 55.803 0.039 0.000 0.840 103 Q CB -1.341 27.417 28.738 0.033 0.000 0.898 103 Q HN 0.482 nan 8.270 nan 0.000 0.424 104 P HA -0.219 nan 4.420 nan 0.000 0.216 104 P C 1.249 178.551 177.300 0.005 0.000 1.167 104 P CA 1.970 65.076 63.100 0.009 0.000 0.914 104 P CB -0.140 31.560 31.700 -0.001 0.000 0.793 105 V N -0.251 119.669 119.914 0.011 0.000 2.407 105 V HA -0.264 3.858 4.120 0.004 0.000 0.248 105 V C 2.456 178.556 176.094 0.010 0.000 1.055 105 V CA 2.086 64.393 62.300 0.012 0.000 1.049 105 V CB -1.988 29.874 31.823 0.065 0.000 0.662 105 V HN 0.119 nan 8.190 nan 0.000 0.455 106 A N 0.596 123.428 122.820 0.021 0.000 1.948 106 A HA -0.313 4.009 4.320 0.004 0.000 0.220 106 A C 1.889 179.478 177.584 0.007 0.000 1.177 106 A CA 2.473 54.520 52.037 0.015 0.000 0.636 106 A CB -0.710 18.305 19.000 0.026 0.000 0.815 106 A HN 0.592 nan 8.150 nan 0.000 0.449 107 D N -0.414 119.992 120.400 0.010 0.000 2.084 107 D HA -0.075 4.567 4.640 0.004 0.000 0.196 107 D C 1.992 178.298 176.300 0.010 0.000 0.985 107 D CA 1.528 55.535 54.000 0.010 0.000 0.826 107 D CB -0.507 40.300 40.800 0.012 0.000 0.978 107 D HN 0.226 nan 8.370 nan 0.000 0.456 108 V N 0.626 120.548 119.914 0.014 0.000 2.407 108 V HA -0.099 4.024 4.120 0.004 0.000 0.248 108 V C 1.321 177.415 176.094 -0.001 0.000 1.055 108 V CA 1.221 63.539 62.300 0.029 0.000 1.049 108 V CB -0.830 31.029 31.823 0.061 0.000 0.662 108 V HN 0.159 nan 8.190 nan 0.000 0.455 109 V N -2.346 117.542 119.914 -0.043 0.000 3.166 109 V HA 0.561 4.683 4.120 0.004 0.000 0.317 109 V C 0.358 176.418 176.094 -0.056 0.000 1.136 109 V CA -0.418 61.826 62.300 -0.092 0.000 1.035 109 V CB 1.745 33.450 31.823 -0.197 0.000 1.110 109 V HN 0.194 nan 8.190 nan 0.000 0.450 110 D N 0.337 120.698 120.400 -0.065 0.000 2.269 110 D HA 0.206 4.848 4.640 0.004 0.000 0.220 110 D C 0.149 176.434 176.300 -0.026 0.000 0.962 110 D CA 0.816 54.792 54.000 -0.041 0.000 0.884 110 D CB 0.283 41.054 40.800 -0.049 0.000 1.023 110 D HN 0.411 nan 8.370 nan 0.000 0.484 111 V N 3.065 122.963 119.914 -0.026 0.000 2.350 111 V HA 0.311 4.434 4.120 0.004 0.000 0.285 111 V C 0.188 176.276 176.094 -0.010 0.000 1.014 111 V CA -0.891 61.412 62.300 0.006 0.000 0.831 111 V CB 0.989 32.860 31.823 0.080 0.000 1.000 111 V HN 0.118 nan 8.190 nan 0.000 0.433 112 I N 1.912 122.474 120.570 -0.013 0.000 3.156 112 I HA 0.653 4.825 4.170 0.004 0.000 0.306 112 I C -0.150 175.953 176.117 -0.022 0.000 1.048 112 I CA -0.408 60.889 61.300 -0.005 0.000 1.207 112 I CB 0.863 38.873 38.000 0.016 0.000 1.456 112 I HN 0.646 nan 8.210 nan 0.000 0.616 113 Q N 1.852 121.639 119.800 -0.022 0.000 2.345 113 Q HA 0.481 4.823 4.340 0.004 0.000 0.275 113 Q C -2.006 173.952 176.000 -0.069 0.000 1.063 113 Q CA -0.907 54.860 55.803 -0.059 0.000 0.819 113 Q CB 2.774 31.485 28.738 -0.046 0.000 1.356 113 Q HN 0.719 nan 8.270 nan 0.000 0.418 114 L N 5.126 126.298 121.223 -0.085 0.000 2.272 114 L HA 0.602 4.944 4.340 0.004 0.000 0.289 114 L C -2.592 174.215 176.870 -0.105 0.000 1.032 114 L CA -1.735 53.074 54.840 -0.053 0.000 0.810 114 L CB 1.298 43.375 42.059 0.030 0.000 1.205 114 L HN 0.488 nan 8.230 nan 0.000 0.422 115 P HA 0.143 nan 4.420 nan 0.000 0.269 115 P C -0.119 177.092 177.300 -0.149 0.000 1.215 115 P CA 0.171 63.194 63.100 -0.129 0.000 0.780 115 P CB 0.892 32.541 31.700 -0.083 0.000 0.898 116 A N 2.262 124.899 122.820 -0.305 0.000 1.858 116 A HA -0.179 4.144 4.320 0.004 0.000 0.216 116 A C 1.655 179.109 177.584 -0.217 0.000 1.190 116 A CA 1.562 53.372 52.037 -0.379 0.000 0.617 116 A CB -1.750 16.882 19.000 -0.613 0.000 0.827 116 A HN 0.537 nan 8.150 nan 0.000 0.443 117 F N -0.033 119.966 119.950 0.081 0.000 2.287 117 F HA -0.100 4.429 4.527 0.003 0.000 0.301 117 F C 1.528 177.402 175.800 0.123 0.000 1.069 117 F CA 0.997 59.090 58.000 0.155 0.000 1.372 117 F CB -0.480 38.594 39.000 0.124 0.000 1.056 117 F HN 0.100 nan 8.300 nan 0.000 0.523 118 L N -1.396 119.947 121.223 0.200 0.000 2.808 118 L HA 0.372 4.715 4.340 0.004 0.000 0.246 118 L C 2.200 179.120 176.870 0.083 0.000 1.153 118 L CA 0.235 55.157 54.840 0.138 0.000 0.956 118 L CB -0.600 41.525 42.059 0.111 0.000 1.270 118 L HN 0.023 nan 8.230 nan 0.000 0.528 119 A N 1.216 124.064 122.820 0.047 0.000 1.927 119 A HA -0.201 4.122 4.320 0.004 0.000 0.220 119 A C 2.082 179.695 177.584 0.048 0.000 1.185 119 A CA 1.635 53.685 52.037 0.022 0.000 0.639 119 A CB -0.367 18.595 19.000 -0.064 0.000 0.820 119 A HN 0.453 nan 8.150 nan 0.000 0.451 120 R N -0.360 120.181 120.500 0.069 0.000 2.568 120 R HA 0.138 4.480 4.340 0.004 0.000 0.288 120 R C -0.511 175.817 176.300 0.046 0.000 1.077 120 R CA -0.113 56.023 56.100 0.060 0.000 1.102 120 R CB 0.300 30.657 30.300 0.095 0.000 1.278 120 R HN 0.328 nan 8.270 nan 0.000 0.560 121 Q N 0.690 120.514 119.800 0.040 0.000 2.571 121 Q HA 0.111 4.453 4.340 0.004 0.000 0.222 121 Q C 0.622 176.612 176.000 -0.017 0.000 1.167 121 Q CA 0.115 55.934 55.803 0.027 0.000 0.966 121 Q CB 1.211 29.979 28.738 0.048 0.000 1.274 121 Q HN 0.148 nan 8.270 nan 0.000 0.552 122 T N 1.075 115.609 114.554 -0.034 0.000 2.649 122 T HA -0.200 4.152 4.350 0.004 0.000 0.268 122 T C 0.999 175.654 174.700 -0.076 0.000 1.036 122 T CA 1.820 63.876 62.100 -0.073 0.000 1.157 122 T CB 0.131 68.967 68.868 -0.053 0.000 0.861 122 T HN 0.464 nan 8.240 nan 0.000 0.445 123 D N 0.808 121.186 120.400 -0.036 0.000 2.084 123 D HA -0.056 4.586 4.640 0.004 0.000 0.194 123 D C 2.076 178.363 176.300 -0.022 0.000 0.990 123 D CA 0.781 54.766 54.000 -0.025 0.000 0.826 123 D CB -0.501 40.298 40.800 -0.003 0.000 0.971 123 D HN 0.221 nan 8.370 nan 0.000 0.453 124 L N 0.586 121.807 121.223 -0.004 0.000 2.275 124 L HA -0.089 4.253 4.340 0.004 0.000 0.215 124 L C 2.030 178.901 176.870 0.002 0.000 1.119 124 L CA 1.049 55.901 54.840 0.020 0.000 0.790 124 L CB -0.126 41.961 42.059 0.047 0.000 0.919 124 L HN -0.161 nan 8.230 nan 0.000 0.443 125 V N -0.267 119.597 119.914 -0.084 0.000 2.302 125 V HA -0.229 3.894 4.120 0.004 0.000 0.243 125 V C 2.518 178.426 176.094 -0.311 0.000 1.036 125 V CA 1.757 63.894 62.300 -0.272 0.000 1.020 125 V CB -0.436 31.083 31.823 -0.508 0.000 0.657 125 V HN 0.607 nan 8.190 nan 0.000 0.453 126 E N 0.541 120.604 120.200 -0.228 0.000 2.097 126 E HA -0.261 4.092 4.350 0.004 0.000 0.196 126 E C 2.076 178.642 176.600 -0.057 0.000 1.000 126 E CA 1.649 57.959 56.400 -0.149 0.000 0.804 126 E CB -0.223 29.418 29.700 -0.099 0.000 0.740 126 E HN 0.556 nan 8.360 nan 0.000 0.454 127 A N 0.261 123.067 122.820 -0.024 0.000 2.066 127 A HA -0.047 4.275 4.320 0.004 0.000 0.218 127 A C 2.057 179.675 177.584 0.057 0.000 1.157 127 A CA 1.041 53.090 52.037 0.020 0.000 0.670 127 A CB -0.254 18.762 19.000 0.027 0.000 0.804 127 A HN 0.317 nan 8.150 nan 0.000 0.453 128 M N -1.184 118.470 119.600 0.090 0.000 2.476 128 M HA 0.074 4.556 4.480 0.004 0.000 0.262 128 M C 2.296 178.737 176.300 0.235 0.000 1.111 128 M CA 0.808 56.213 55.300 0.176 0.000 1.127 128 M CB 0.007 32.772 32.600 0.275 0.000 1.376 128 M HN 0.456 nan 8.290 nan 0.000 0.465 129 A N 0.432 123.363 122.820 0.186 0.000 1.968 129 A HA -0.108 4.214 4.320 0.004 0.000 0.217 129 A C 2.091 179.743 177.584 0.112 0.000 1.169 129 A CA 1.295 53.449 52.037 0.196 0.000 0.638 129 A CB -0.320 18.694 19.000 0.023 0.000 0.812 129 A HN 0.320 nan 8.150 nan 0.000 0.446 130 K N -0.339 120.102 120.400 0.068 0.000 1.978 130 K HA -0.178 4.144 4.320 0.004 0.000 0.214 130 K C 2.345 178.978 176.600 0.055 0.000 1.049 130 K CA 2.219 58.535 56.287 0.049 0.000 0.939 130 K CB -0.638 31.883 32.500 0.035 0.000 0.721 130 K HN 0.685 nan 8.250 nan 0.000 0.441 131 T N -2.048 112.542 114.554 0.060 0.000 2.731 131 T HA -0.271 4.081 4.350 0.004 0.000 0.263 131 T C 1.647 176.375 174.700 0.046 0.000 1.033 131 T CA 2.189 64.319 62.100 0.051 0.000 1.160 131 T CB -1.092 67.810 68.868 0.057 0.000 0.849 131 T HN 0.570 nan 8.240 nan 0.000 0.469 132 G N 1.477 110.313 108.800 0.059 0.000 2.205 132 G HA2 -0.039 3.923 3.960 0.004 0.000 0.261 132 G HA3 -0.039 3.923 3.960 0.004 0.000 0.261 132 G C 0.416 175.335 174.900 0.033 0.000 0.980 132 G CA 0.451 45.581 45.100 0.049 0.000 0.632 132 G HN 1.523 nan 8.290 nan 0.000 0.533 133 A N -0.231 122.606 122.820 0.030 0.000 2.366 133 A HA 0.658 4.980 4.320 0.004 0.000 0.250 133 A C 1.062 178.642 177.584 -0.006 0.000 1.099 133 A CA 0.467 52.511 52.037 0.012 0.000 0.794 133 A CB 0.472 19.479 19.000 0.013 0.000 1.056 133 A HN 1.222 nan 8.150 nan 0.000 0.499 134 V N 0.663 120.568 119.914 -0.016 0.000 2.872 134 V HA 0.152 4.274 4.120 0.004 0.000 0.307 134 V C 0.215 176.266 176.094 -0.072 0.000 1.072 134 V CA 0.820 63.099 62.300 -0.036 0.000 1.148 134 V CB 0.254 32.072 31.823 -0.008 0.000 0.954 134 V HN 0.564 nan 8.190 nan 0.000 0.490 135 I N 3.590 124.073 120.570 -0.146 0.000 2.740 135 I HA 0.447 4.619 4.170 0.004 0.000 0.303 135 I C -0.064 175.921 176.117 -0.219 0.000 1.044 135 I CA -0.358 60.804 61.300 -0.230 0.000 1.064 135 I CB 1.840 39.535 38.000 -0.509 0.000 1.249 135 I HN 0.602 nan 8.210 nan 0.000 0.433 136 N N 3.828 122.407 118.700 -0.201 0.000 2.491 136 N HA 0.398 5.140 4.740 0.004 0.000 0.274 136 N C -1.670 173.710 175.510 -0.216 0.000 1.023 136 N CA -0.360 52.569 53.050 -0.202 0.000 0.902 136 N CB 1.783 40.165 38.487 -0.175 0.000 1.267 136 N HN 0.300 nan 8.380 nan 0.000 0.503 137 V N 4.771 124.550 119.914 -0.226 0.000 2.339 137 V HA 0.175 4.297 4.120 0.004 0.000 0.261 137 V C 0.212 176.188 176.094 -0.198 0.000 1.058 137 V CA -0.548 61.640 62.300 -0.187 0.000 0.897 137 V CB 0.606 32.337 31.823 -0.153 0.000 1.052 137 V HN 0.518 nan 8.190 nan 0.000 0.480 138 K N 4.517 124.781 120.400 -0.227 0.000 2.416 138 K HA 0.105 4.427 4.320 0.004 0.000 0.283 138 K C 0.275 176.710 176.600 -0.275 0.000 1.037 138 K CA -0.108 56.008 56.287 -0.285 0.000 0.995 138 K CB 0.622 32.917 32.500 -0.342 0.000 0.938 138 K HN 0.558 nan 8.250 nan 0.000 0.475 139 K N 5.325 125.568 120.400 -0.262 0.000 2.363 139 K HA 0.109 4.431 4.320 0.004 0.000 0.289 139 K C -2.318 174.066 176.600 -0.360 0.000 1.063 139 K CA -1.435 54.691 56.287 -0.268 0.000 0.967 139 K CB 0.278 32.651 32.500 -0.213 0.000 0.987 139 K HN 0.155 nan 8.250 nan 0.000 0.473 140 P HA -0.135 nan 4.420 nan 0.000 0.266 140 P C -0.026 176.950 177.300 -0.540 0.000 1.193 140 P CA 0.178 62.879 63.100 -0.665 0.000 0.770 140 P CB 0.528 31.523 31.700 -1.176 0.000 0.836 141 Q N 1.866 121.450 119.800 -0.360 0.000 2.369 141 Q HA -0.101 4.241 4.340 0.004 0.000 0.206 141 Q C 0.713 176.693 176.000 -0.035 0.000 0.963 141 Q CA 1.367 57.086 55.803 -0.140 0.000 0.894 141 Q CB -0.630 28.105 28.738 -0.006 0.000 0.965 141 Q HN 0.589 nan 8.270 nan 0.000 0.475 142 F N -1.096 118.833 119.950 -0.035 0.000 2.639 142 F HA 0.564 5.093 4.527 0.003 0.000 0.300 142 F C -0.397 175.389 175.800 -0.022 0.000 1.109 142 F CA -0.930 57.063 58.000 -0.011 0.000 1.335 142 F CB 0.407 39.416 39.000 0.016 0.000 1.014 142 F HN -0.244 nan 8.300 nan 0.000 0.537 143 V N 1.028 120.778 119.914 -0.272 0.000 2.656 143 V HA 0.433 4.556 4.120 0.004 0.000 0.307 143 V C 0.039 176.048 176.094 -0.142 0.000 1.051 143 V CA -0.998 61.183 62.300 -0.199 0.000 0.893 143 V CB 1.919 33.536 31.823 -0.343 0.000 0.999 143 V HN 0.372 nan 8.190 nan 0.000 0.426 144 S N 5.142 120.791 115.700 -0.084 0.000 2.565 144 S HA 0.332 4.804 4.470 0.004 0.000 0.276 144 S C -1.212 173.326 174.600 -0.103 0.000 1.326 144 S CA -0.939 57.211 58.200 -0.084 0.000 1.045 144 S CB 1.219 64.388 63.200 -0.052 0.000 0.918 144 S HN 0.632 nan 8.310 nan 0.000 0.505 145 P HA -0.123 nan 4.420 nan 0.000 0.217 145 P C 1.280 178.528 177.300 -0.086 0.000 1.151 145 P CA 1.873 64.899 63.100 -0.123 0.000 0.849 145 P CB -0.554 31.055 31.700 -0.152 0.000 0.787 146 G N -0.627 108.132 108.800 -0.068 0.000 3.124 146 G HA2 -0.086 3.877 3.960 0.004 0.000 0.212 146 G HA3 -0.086 3.877 3.960 0.004 0.000 0.212 146 G C 1.232 176.109 174.900 -0.039 0.000 1.181 146 G CA 0.048 45.120 45.100 -0.048 0.000 0.803 146 G HN 0.241 nan 8.290 nan 0.000 0.529 147 Q N -0.295 119.477 119.800 -0.047 0.000 2.217 147 Q HA 0.237 4.579 4.340 0.004 0.000 0.217 147 Q C 1.711 177.687 176.000 -0.039 0.000 0.844 147 Q CA -0.205 55.576 55.803 -0.037 0.000 0.957 147 Q CB 0.438 29.152 28.738 -0.039 0.000 1.127 147 Q HN 0.357 nan 8.270 nan 0.000 0.503 148 M N -0.317 119.255 119.600 -0.047 0.000 2.659 148 M HA 0.069 4.551 4.480 0.004 0.000 0.243 148 M C 1.609 177.901 176.300 -0.014 0.000 1.111 148 M CA 0.449 55.724 55.300 -0.041 0.000 1.070 148 M CB -0.867 31.700 32.600 -0.056 0.000 1.525 148 M HN 0.129 nan 8.290 nan 0.000 0.517 149 G N 0.977 109.771 108.800 -0.010 0.000 2.394 149 G HA2 -0.183 3.780 3.960 0.004 0.000 0.215 149 G HA3 -0.183 3.780 3.960 0.004 0.000 0.215 149 G C 1.474 176.384 174.900 0.017 0.000 1.165 149 G CA 0.286 45.388 45.100 0.003 0.000 0.784 149 G HN 0.401 nan 8.290 nan 0.000 0.535 150 N N 0.781 119.487 118.700 0.011 0.000 2.104 150 N HA -0.118 4.625 4.740 0.004 0.000 0.190 150 N C 2.092 177.623 175.510 0.035 0.000 1.024 150 N CA 1.105 54.165 53.050 0.016 0.000 0.853 150 N CB -0.230 38.261 38.487 0.006 0.000 1.008 150 N HN 0.213 nan 8.380 nan 0.000 0.424 151 I N 1.006 121.607 120.570 0.052 0.000 2.179 151 I HA -0.192 3.980 4.170 0.004 0.000 0.242 151 I C 2.319 178.578 176.117 0.237 0.000 1.088 151 I CA 0.721 62.097 61.300 0.126 0.000 1.357 151 I CB -0.666 37.404 38.000 0.117 0.000 1.051 151 I HN -0.117 nan 8.210 nan 0.000 0.409 152 V N 0.536 120.538 119.914 0.147 0.000 2.407 152 V HA -0.284 3.838 4.120 0.004 0.000 0.248 152 V C 2.078 178.261 176.094 0.148 0.000 1.055 152 V CA 1.860 64.245 62.300 0.141 0.000 1.049 152 V CB -0.813 31.042 31.823 0.052 0.000 0.662 152 V HN 0.384 nan 8.190 nan 0.000 0.455 153 D N 0.482 120.937 120.400 0.090 0.000 2.077 153 D HA -0.143 4.499 4.640 0.004 0.000 0.196 153 D C 2.215 178.545 176.300 0.049 0.000 0.986 153 D CA 1.266 55.300 54.000 0.058 0.000 0.829 153 D CB -0.325 40.491 40.800 0.028 0.000 0.983 153 D HN 0.375 nan 8.370 nan 0.000 0.453 154 K N -0.417 119.991 120.400 0.014 0.000 2.293 154 K HA -0.155 4.168 4.320 0.004 0.000 0.204 154 K C 1.945 178.458 176.600 -0.145 0.000 1.045 154 K CA 0.776 57.014 56.287 -0.082 0.000 0.933 154 K CB -0.161 32.253 32.500 -0.144 0.000 0.736 154 K HN 0.116 nan 8.250 nan 0.000 0.463 155 F N 1.006 120.952 119.950 -0.008 0.000 2.270 155 F HA -0.018 4.511 4.527 0.003 0.000 0.295 155 F C 2.341 178.139 175.800 -0.003 0.000 1.087 155 F CA 0.871 58.867 58.000 -0.006 0.000 1.365 155 F CB -0.040 38.953 39.000 -0.011 0.000 1.056 155 F HN -0.103 nan 8.300 nan 0.000 0.506 156 K N 0.900 121.400 120.400 0.165 0.000 2.009 156 K HA -0.236 4.086 4.320 0.004 0.000 0.210 156 K C 1.812 178.447 176.600 0.058 0.000 1.049 156 K CA 2.103 58.448 56.287 0.096 0.000 0.929 156 K CB -0.272 32.266 32.500 0.064 0.000 0.714 156 K HN 0.251 nan 8.250 nan 0.000 0.440 157 E N -0.441 119.777 120.200 0.030 0.000 2.070 157 E HA -0.179 4.173 4.350 0.004 0.000 0.197 157 E C 1.815 178.415 176.600 0.000 0.000 1.004 157 E CA 1.277 57.680 56.400 0.005 0.000 0.805 157 E CB -0.321 29.369 29.700 -0.017 0.000 0.744 157 E HN 0.596 nan 8.360 nan 0.000 0.451 158 G N -0.760 108.033 108.800 -0.012 0.000 2.807 158 G HA2 0.021 3.983 3.960 0.004 0.000 0.207 158 G HA3 0.021 3.983 3.960 0.004 0.000 0.207 158 G C 1.046 175.967 174.900 0.034 0.000 1.151 158 G CA 0.499 45.592 45.100 -0.013 0.000 0.800 158 G HN 0.460 nan 8.290 nan 0.000 0.523 159 G N -0.567 108.260 108.800 0.045 0.000 2.225 159 G HA2 -0.303 3.659 3.960 0.004 0.000 0.254 159 G HA3 -0.303 3.659 3.960 0.004 0.000 0.254 159 G C 0.392 175.335 174.900 0.072 0.000 0.988 159 G CA 0.169 45.298 45.100 0.049 0.000 0.625 159 G HN 0.593 nan 8.290 nan 0.000 0.527 160 N N 1.004 119.775 118.700 0.119 0.000 2.444 160 N HA 0.416 5.159 4.740 0.004 0.000 0.271 160 N C 0.198 175.775 175.510 0.113 0.000 1.069 160 N CA 0.162 53.292 53.050 0.134 0.000 0.965 160 N CB 0.852 39.479 38.487 0.233 0.000 1.092 160 N HN 0.498 nan 8.380 nan 0.000 0.476 161 E N 1.749 121.982 120.200 0.056 0.000 2.968 161 E HA 0.071 4.423 4.350 0.004 0.000 0.202 161 E C -0.741 175.861 176.600 0.003 0.000 0.979 161 E CA -0.026 56.395 56.400 0.035 0.000 1.192 161 E CB 0.409 30.128 29.700 0.033 0.000 1.059 161 E HN 0.500 nan 8.360 nan 0.000 0.470 162 K N 0.413 120.802 120.400 -0.018 0.000 2.562 162 K HA 0.437 4.759 4.320 0.004 0.000 0.206 162 K C -0.656 175.891 176.600 -0.089 0.000 1.033 162 K CA -0.496 55.770 56.287 -0.035 0.000 1.029 162 K CB 1.438 33.927 32.500 -0.019 0.000 1.393 162 K HN -0.190 nan 8.250 nan 0.000 0.539 163 V N 3.429 123.282 119.914 -0.102 0.000 2.680 163 V HA 0.483 4.605 4.120 0.004 0.000 0.309 163 V C -0.619 175.405 176.094 -0.116 0.000 1.052 163 V CA -0.982 61.216 62.300 -0.169 0.000 0.908 163 V CB 1.620 33.307 31.823 -0.226 0.000 1.001 163 V HN 0.542 nan 8.190 nan 0.000 0.431 164 I N 4.236 124.722 120.570 -0.140 0.000 2.530 164 I HA 0.520 4.693 4.170 0.004 0.000 0.297 164 I C -0.436 175.594 176.117 -0.145 0.000 1.011 164 I CA -0.286 60.946 61.300 -0.113 0.000 1.107 164 I CB 1.873 39.800 38.000 -0.122 0.000 1.285 164 I HN 0.373 nan 8.210 nan 0.000 0.436 165 L N 4.805 125.963 121.223 -0.108 0.000 2.322 165 L HA 0.552 4.894 4.340 0.004 0.000 0.281 165 L C -0.796 176.013 176.870 -0.102 0.000 1.014 165 L CA -0.517 54.259 54.840 -0.107 0.000 0.815 165 L CB 1.650 43.670 42.059 -0.065 0.000 1.247 165 L HN 0.579 nan 8.230 nan 0.000 0.421 166 C N 2.498 121.712 119.300 -0.144 0.000 2.379 166 C HA 0.496 4.959 4.460 0.004 0.000 0.323 166 C C -0.362 174.565 174.990 -0.106 0.000 1.262 166 C CA -0.507 58.426 59.018 -0.142 0.000 1.581 166 C CB 1.133 28.702 27.740 -0.286 0.000 2.221 166 C HN 0.873 nan 8.230 nan 0.000 0.497 167 D N 2.500 122.923 120.400 0.039 0.000 2.217 167 D HA 0.638 5.281 4.640 0.004 0.000 0.243 167 D C 0.201 176.570 176.300 0.115 0.000 1.054 167 D CA -0.398 53.630 54.000 0.046 0.000 0.838 167 D CB 0.753 41.616 40.800 0.105 0.000 1.162 167 D HN 0.624 nan 8.370 nan 0.000 0.472 168 R N 2.448 122.926 120.500 -0.037 0.000 2.698 168 R HA 0.579 4.921 4.340 0.004 0.000 0.422 168 R C 0.463 176.757 176.300 -0.009 0.000 1.073 168 R CA -0.490 55.589 56.100 -0.034 0.000 1.054 168 R CB 0.227 30.334 30.300 -0.321 0.000 1.373 168 R HN 0.553 nan 8.270 nan 0.000 0.593 169 G N -0.304 108.508 108.800 0.019 0.000 2.795 169 G HA2 0.255 4.217 3.960 0.004 0.000 0.664 169 G HA3 0.255 4.217 3.960 0.004 0.000 0.664 169 G C -0.744 174.117 174.900 -0.066 0.000 1.381 169 G CA -0.551 44.539 45.100 -0.017 0.000 0.853 169 G HN 0.730 nan 8.290 nan 0.000 0.545 170 A N 0.319 123.112 122.820 -0.045 0.000 2.401 170 A HA 0.789 5.111 4.320 0.004 0.000 0.310 170 A C 0.237 177.857 177.584 0.061 0.000 1.075 170 A CA -0.559 51.466 52.037 -0.020 0.000 0.746 170 A CB 1.105 20.076 19.000 -0.050 0.000 1.277 170 A HN 0.939 nan 8.150 nan 0.000 0.425 171 N N 0.516 119.272 118.700 0.094 0.000 2.412 171 N HA 0.071 4.813 4.740 0.004 0.000 0.258 171 N C -1.535 174.102 175.510 0.211 0.000 1.236 171 N CA 1.075 54.209 53.050 0.141 0.000 0.882 171 N CB 0.265 38.827 38.487 0.126 0.000 1.066 171 N HN 0.506 nan 8.380 nan 0.000 0.465 172 F N 2.531 122.485 119.950 0.008 0.000 2.686 172 F HA 0.369 4.898 4.527 0.003 0.000 0.365 172 F C 0.608 176.395 175.800 -0.021 0.000 1.196 172 F CA 0.082 58.075 58.000 -0.012 0.000 1.198 172 F CB -0.047 38.952 39.000 -0.001 0.000 1.454 172 F HN 0.689 nan 8.300 nan 0.000 0.539 173 G N 2.550 111.200 108.800 -0.251 0.000 2.593 173 G HA2 -0.293 3.669 3.960 0.004 0.000 0.237 173 G HA3 -0.293 3.669 3.960 0.004 0.000 0.237 173 G C -1.199 173.602 174.900 -0.165 0.000 1.312 173 G CA -0.545 44.345 45.100 -0.349 0.000 0.896 173 G HN 0.435 nan 8.290 nan 0.000 0.574 174 Y N 2.141 122.415 120.300 -0.044 0.000 2.319 174 Y HA 0.374 4.926 4.550 0.004 0.000 0.328 174 Y C 1.173 177.089 175.900 0.027 0.000 1.133 174 Y CA 0.179 58.277 58.100 -0.002 0.000 1.265 174 Y CB 0.573 39.026 38.460 -0.011 0.000 1.218 174 Y HN 0.593 nan 8.280 nan 0.000 0.508 175 D N 2.389 122.930 120.400 0.236 0.000 2.803 175 D HA -0.312 4.331 4.640 0.004 0.000 0.233 175 D C -0.429 175.960 176.300 0.150 0.000 1.182 175 D CA 0.891 54.987 54.000 0.160 0.000 0.726 175 D CB -0.841 40.030 40.800 0.119 0.000 0.987 175 D HN 0.793 nan 8.370 nan 0.000 0.412 176 N N -0.244 118.554 118.700 0.163 0.000 2.815 176 N HA 0.464 5.206 4.740 0.004 0.000 0.253 176 N C -1.491 174.135 175.510 0.194 0.000 1.202 176 N CA -0.615 52.542 53.050 0.179 0.000 0.925 176 N CB 1.469 40.086 38.487 0.217 0.000 1.622 176 N HN -0.036 nan 8.380 nan 0.000 0.497 177 L N 1.917 123.239 121.223 0.164 0.000 2.381 177 L HA 0.735 5.077 4.340 0.004 0.000 0.268 177 L C -0.852 176.053 176.870 0.060 0.000 0.997 177 L CA -0.930 53.983 54.840 0.122 0.000 0.818 177 L CB 2.118 44.239 42.059 0.104 0.000 1.310 177 L HN 0.279 nan 8.230 nan 0.000 0.416 178 V N 2.842 122.747 119.914 -0.015 0.000 2.789 178 V HA 0.554 4.677 4.120 0.004 0.000 0.311 178 V C -0.921 175.111 176.094 -0.104 0.000 1.073 178 V CA -0.514 61.702 62.300 -0.141 0.000 0.921 178 V CB 2.707 34.278 31.823 -0.420 0.000 1.009 178 V HN 0.398 nan 8.190 nan 0.000 0.426 179 V N 4.755 124.611 119.914 -0.096 0.000 2.350 179 V HA 0.341 4.464 4.120 0.004 0.000 0.276 179 V C -0.201 175.757 176.094 -0.227 0.000 1.028 179 V CA -0.442 61.777 62.300 -0.136 0.000 0.860 179 V CB 1.444 33.230 31.823 -0.062 0.000 0.990 179 V HN 0.947 nan 8.190 nan 0.000 0.453 180 D N 5.549 125.773 120.400 -0.293 0.000 2.435 180 D HA 0.165 4.808 4.640 0.004 0.000 0.230 180 D C 1.252 177.314 176.300 -0.396 0.000 1.215 180 D CA -0.305 53.522 54.000 -0.289 0.000 0.947 180 D CB 0.756 41.404 40.800 -0.253 0.000 1.048 180 D HN 0.337 nan 8.370 nan 0.000 0.512 181 M N 2.655 122.096 119.600 -0.266 0.000 2.419 181 M HA -0.175 4.307 4.480 0.004 0.000 0.260 181 M C 1.378 177.585 176.300 -0.155 0.000 1.073 181 M CA 1.052 56.257 55.300 -0.158 0.000 1.056 181 M CB -0.446 32.140 32.600 -0.024 0.000 1.394 181 M HN 0.546 nan 8.290 nan 0.000 0.444 182 L N -1.607 119.497 121.223 -0.198 0.000 2.492 182 L HA 0.035 4.377 4.340 0.004 0.000 0.223 182 L C 2.401 179.149 176.870 -0.203 0.000 1.132 182 L CA 0.332 55.088 54.840 -0.140 0.000 0.850 182 L CB -0.875 41.120 42.059 -0.107 0.000 0.966 182 L HN 0.321 nan 8.230 nan 0.000 0.454 183 G N -0.015 108.552 108.800 -0.388 0.000 2.443 183 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 183 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 183 G C 1.260 175.950 174.900 -0.350 0.000 1.131 183 G CA 0.214 45.076 45.100 -0.396 0.000 0.775 183 G HN 0.177 nan 8.290 nan 0.000 0.547 184 F N 1.794 121.676 119.950 -0.114 0.000 2.102 184 F HA -0.023 4.507 4.527 0.003 0.000 0.298 184 F C 2.988 178.748 175.800 -0.067 0.000 1.105 184 F CA 1.328 59.270 58.000 -0.096 0.000 1.239 184 F CB -0.707 38.228 39.000 -0.109 0.000 0.991 184 F HN 0.062 nan 8.300 nan 0.000 0.474 185 S N 0.061 115.825 115.700 0.105 0.000 2.383 185 S HA -0.085 4.387 4.470 0.004 0.000 0.227 185 S C 2.141 176.747 174.600 0.010 0.000 1.026 185 S CA 0.651 58.881 58.200 0.050 0.000 0.981 185 S CB -0.280 62.937 63.200 0.028 0.000 0.818 185 S HN 0.137 nan 8.310 nan 0.000 0.472 186 I N 1.577 122.132 120.570 -0.024 0.000 2.286 186 I HA -0.105 4.067 4.170 0.004 0.000 0.248 186 I C 2.109 178.208 176.117 -0.030 0.000 1.115 186 I CA 1.420 62.698 61.300 -0.038 0.000 1.392 186 I CB -0.939 37.022 38.000 -0.066 0.000 1.065 186 I HN 0.371 nan 8.210 nan 0.000 0.418 187 M N -0.102 119.481 119.600 -0.029 0.000 2.200 187 M HA -0.178 4.304 4.480 0.004 0.000 0.265 187 M C 2.176 178.480 176.300 0.005 0.000 1.066 187 M CA 1.485 56.774 55.300 -0.018 0.000 1.127 187 M CB -0.207 32.385 32.600 -0.013 0.000 1.379 187 M HN 0.098 nan 8.290 nan 0.000 0.420 188 K N 0.379 120.794 120.400 0.025 0.000 2.002 188 K HA -0.187 4.135 4.320 0.004 0.000 0.209 188 K C 2.044 178.650 176.600 0.011 0.000 1.048 188 K CA 1.240 57.541 56.287 0.024 0.000 0.930 188 K CB -0.396 32.124 32.500 0.034 0.000 0.714 188 K HN 0.238 nan 8.250 nan 0.000 0.438 189 K N 1.705 122.109 120.400 0.006 0.000 1.987 189 K HA -0.178 4.144 4.320 0.004 0.000 0.216 189 K C 2.015 178.614 176.600 -0.001 0.000 1.051 189 K CA 2.262 58.550 56.287 0.001 0.000 0.942 189 K CB -0.436 32.062 32.500 -0.003 0.000 0.722 189 K HN 0.165 nan 8.250 nan 0.000 0.444 190 V N 0.505 120.415 119.914 -0.006 0.000 3.383 190 V HA -0.031 4.092 4.120 0.004 0.000 0.272 190 V C 1.287 177.379 176.094 -0.003 0.000 1.181 190 V CA 1.749 64.045 62.300 -0.007 0.000 1.171 190 V CB -0.547 31.268 31.823 -0.014 0.000 0.800 190 V HN 0.449 nan 8.190 nan 0.000 0.515 191 S N -0.534 115.164 115.700 -0.002 0.000 2.561 191 S HA 0.492 4.964 4.470 0.004 0.000 0.245 191 S C 1.447 176.049 174.600 0.004 0.000 1.001 191 S CA 0.292 58.492 58.200 -0.000 0.000 1.002 191 S CB -0.105 63.092 63.200 -0.005 0.000 0.805 191 S HN 1.769 nan 8.310 nan 0.000 0.458 192 G N 2.466 111.269 108.800 0.005 0.000 2.296 192 G HA2 -0.362 3.600 3.960 0.004 0.000 0.282 192 G HA3 -0.362 3.600 3.960 0.004 0.000 0.282 192 G C 0.339 175.244 174.900 0.007 0.000 1.014 192 G CA 0.156 45.260 45.100 0.007 0.000 0.812 192 G HN 0.686 nan 8.290 nan 0.000 0.508 193 N N -1.561 117.143 118.700 0.008 0.000 2.754 193 N HA -0.187 4.555 4.740 0.004 0.000 0.248 193 N C 0.673 176.189 175.510 0.011 0.000 1.093 193 N CA 1.240 54.296 53.050 0.011 0.000 0.699 193 N CB -1.212 37.282 38.487 0.012 0.000 1.016 193 N HN 0.678 nan 8.380 nan 0.000 0.552 194 S N 0.748 116.452 115.700 0.006 0.000 2.587 194 S HA 0.242 4.714 4.470 0.004 0.000 0.260 194 S C -2.060 172.545 174.600 0.008 0.000 1.353 194 S CA -0.462 57.739 58.200 0.002 0.000 0.995 194 S CB 0.610 63.802 63.200 -0.013 0.000 0.912 194 S HN 0.094 nan 8.310 nan 0.000 0.568 195 P HA 0.255 nan 4.420 nan 0.000 0.276 195 P C -1.308 175.999 177.300 0.012 0.000 1.235 195 P CA -0.207 62.907 63.100 0.024 0.000 0.772 195 P CB 0.453 32.179 31.700 0.044 0.000 0.871 196 V N 5.269 125.199 119.914 0.027 0.000 2.483 196 V HA 0.540 4.663 4.120 0.004 0.000 0.295 196 V C 0.479 176.587 176.094 0.023 0.000 1.035 196 V CA -0.531 61.792 62.300 0.039 0.000 0.896 196 V CB 1.183 33.065 31.823 0.099 0.000 0.986 196 V HN 0.426 nan 8.190 nan 0.000 0.447 197 I N 0.824 121.410 120.570 0.028 0.000 2.828 197 I HA 0.659 4.832 4.170 0.004 0.000 0.302 197 I C -1.471 174.742 176.117 0.161 0.000 1.101 197 I CA -0.775 60.549 61.300 0.041 0.000 1.031 197 I CB 2.378 40.338 38.000 -0.067 0.000 1.231 197 I HN 0.450 nan 8.210 nan 0.000 0.427 198 F N 4.441 124.381 119.950 -0.018 0.000 2.361 198 F HA 0.404 4.933 4.527 0.004 0.000 0.364 198 F C -0.067 175.792 175.800 0.100 0.000 1.120 198 F CA -1.124 56.912 58.000 0.060 0.000 1.102 198 F CB 0.705 39.687 39.000 -0.030 0.000 1.183 198 F HN 0.549 nan 8.300 nan 0.000 0.476 199 D N 6.081 126.497 120.400 0.028 0.000 2.517 199 D HA 0.018 4.661 4.640 0.004 0.000 0.220 199 D C 1.230 177.297 176.300 -0.388 0.000 1.158 199 D CA 0.186 54.104 54.000 -0.137 0.000 0.992 199 D CB 0.622 41.268 40.800 -0.257 0.000 1.058 199 D HN 0.481 nan 8.370 nan 0.000 0.516 200 V N 3.701 123.168 119.914 -0.745 0.000 2.332 200 V HA -0.257 3.866 4.120 0.004 0.000 0.248 200 V C 2.150 178.120 176.094 -0.206 0.000 1.055 200 V CA 2.999 64.832 62.300 -0.779 0.000 1.038 200 V CB -0.548 30.926 31.823 -0.583 0.000 0.651 200 V HN 0.727 nan 8.190 nan 0.000 0.450 201 T N -3.075 111.449 114.554 -0.049 0.000 2.915 201 T HA -0.248 4.104 4.350 0.004 0.000 0.269 201 T C 1.763 176.509 174.700 0.077 0.000 1.071 201 T CA 1.944 64.060 62.100 0.027 0.000 1.132 201 T CB -0.724 68.182 68.868 0.063 0.000 0.878 201 T HN 0.800 nan 8.240 nan 0.000 0.479 202 H N 0.299 119.360 119.070 -0.016 0.000 2.551 202 H HA 0.545 5.103 4.556 0.003 0.000 0.266 202 H C 2.210 177.538 175.328 -0.000 0.000 0.964 202 H CA 0.206 56.245 56.048 -0.014 0.000 1.180 202 H CB 0.013 29.733 29.762 -0.069 0.000 1.408 202 H HN 0.463 nan 8.280 nan 0.000 0.563 203 A N 0.191 123.101 122.820 0.149 0.000 2.208 203 A HA 0.125 4.448 4.320 0.004 0.000 0.209 203 A C 1.110 178.776 177.584 0.137 0.000 1.161 203 A CA 0.240 52.367 52.037 0.150 0.000 0.782 203 A CB 0.112 19.262 19.000 0.248 0.000 0.816 203 A HN 0.390 nan 8.150 nan 0.000 0.477 204 L N 0.300 121.591 121.223 0.113 0.000 3.168 204 L HA 0.182 4.525 4.340 0.004 0.000 0.277 204 L C -0.147 176.771 176.870 0.079 0.000 1.308 204 L CA -0.499 54.393 54.840 0.088 0.000 0.976 204 L CB -0.172 41.923 42.059 0.060 0.000 1.383 204 L HN 0.430 nan 8.230 nan 0.000 0.572 219 A N 0.537 123.357 122.820 0.000 0.000 2.261 219 A HA 0.026 4.348 4.320 0.004 0.000 0.208 219 A C 0.828 178.425 177.584 0.023 0.000 1.223 219 A CA 0.728 52.768 52.037 0.006 0.000 0.833 219 A CB -0.359 18.647 19.000 0.011 0.000 0.830 219 A HN 0.493 nan 8.150 nan 0.000 0.483 220 Q N -1.131 118.684 119.800 0.025 0.000 2.376 220 Q HA 0.005 4.347 4.340 0.004 0.000 0.206 220 Q C 1.765 177.802 176.000 0.062 0.000 0.921 220 Q CA 0.593 56.424 55.803 0.046 0.000 0.911 220 Q CB 0.003 28.769 28.738 0.046 0.000 1.032 220 Q HN 0.461 nan 8.270 nan 0.000 0.510 221 V N 1.466 121.398 119.914 0.030 0.000 2.277 221 V HA -0.392 3.730 4.120 0.004 0.000 0.253 221 V C 2.267 178.453 176.094 0.154 0.000 1.067 221 V CA 2.281 64.597 62.300 0.027 0.000 1.047 221 V CB -0.947 30.805 31.823 -0.118 0.000 0.649 221 V HN 0.441 nan 8.190 nan 0.000 0.447 222 A N 0.535 123.465 122.820 0.184 0.000 1.841 222 A HA -0.238 4.084 4.320 0.004 0.000 0.214 222 A C 2.220 179.925 177.584 0.202 0.000 1.195 222 A CA 1.770 53.999 52.037 0.319 0.000 0.611 222 A CB -0.641 18.518 19.000 0.266 0.000 0.835 222 A HN 0.759 nan 8.150 nan 0.000 0.443 223 E N -0.056 120.225 120.200 0.135 0.000 2.097 223 E HA -0.225 4.127 4.350 0.004 0.000 0.196 223 E C 1.982 178.655 176.600 0.121 0.000 1.000 223 E CA 1.403 57.865 56.400 0.102 0.000 0.804 223 E CB -0.577 29.169 29.700 0.077 0.000 0.740 223 E HN 0.504 nan 8.360 nan 0.000 0.454 224 L N 0.515 121.832 121.223 0.156 0.000 2.141 224 L HA -0.048 4.294 4.340 0.004 0.000 0.209 224 L C 2.448 179.516 176.870 0.330 0.000 1.094 224 L CA 1.383 56.356 54.840 0.222 0.000 0.763 224 L CB -0.453 41.749 42.059 0.237 0.000 0.908 224 L HN 0.282 nan 8.230 nan 0.000 0.437 225 A N -0.367 122.614 122.820 0.269 0.000 1.970 225 A HA -0.138 4.185 4.320 0.004 0.000 0.216 225 A C 2.247 179.894 177.584 0.105 0.000 1.170 225 A CA 0.608 52.789 52.037 0.240 0.000 0.645 225 A CB -0.316 18.820 19.000 0.226 0.000 0.816 225 A HN 0.351 nan 8.150 nan 0.000 0.447 226 R N -0.319 120.223 120.500 0.069 0.000 2.070 226 R HA -0.127 4.216 4.340 0.004 0.000 0.233 226 R C 2.537 178.844 176.300 0.011 0.000 1.137 226 R CA 1.350 57.452 56.100 0.003 0.000 0.945 226 R CB -0.560 29.751 30.300 0.019 0.000 0.845 226 R HN 0.491 nan 8.270 nan 0.000 0.430 227 A N 0.867 123.717 122.820 0.049 0.000 1.908 227 A HA -0.138 4.185 4.320 0.004 0.000 0.218 227 A C 2.408 179.985 177.584 -0.011 0.000 1.181 227 A CA 1.990 54.043 52.037 0.026 0.000 0.627 227 A CB -1.262 17.763 19.000 0.043 0.000 0.818 227 A HN 0.505 nan 8.150 nan 0.000 0.445 228 G N -1.008 107.800 108.800 0.014 0.000 2.459 228 G HA2 -0.220 3.742 3.960 0.004 0.000 0.217 228 G HA3 -0.220 3.742 3.960 0.004 0.000 0.217 228 G C 1.497 176.271 174.900 -0.211 0.000 1.183 228 G CA 1.397 46.404 45.100 -0.155 0.000 0.776 228 G HN 0.316 nan 8.290 nan 0.000 0.552 229 M N 1.385 120.909 119.600 -0.127 0.000 2.080 229 M HA 0.016 4.498 4.480 0.004 0.000 0.260 229 M C 2.996 179.225 176.300 -0.120 0.000 1.068 229 M CA 1.159 56.348 55.300 -0.184 0.000 1.109 229 M CB -1.436 31.026 32.600 -0.230 0.000 1.342 229 M HN 0.319 nan 8.290 nan 0.000 0.405 230 A N -0.617 122.162 122.820 -0.068 0.000 2.076 230 A HA -0.075 4.247 4.320 0.004 0.000 0.220 230 A C 2.435 180.007 177.584 -0.019 0.000 1.160 230 A CA 1.496 53.523 52.037 -0.016 0.000 0.653 230 A CB -0.887 18.113 19.000 -0.000 0.000 0.801 230 A HN 0.322 nan 8.150 nan 0.000 0.455 231 V N -0.908 118.965 119.914 -0.068 0.000 2.548 231 V HA 0.203 4.325 4.120 0.004 0.000 0.249 231 V C 1.363 177.423 176.094 -0.058 0.000 1.055 231 V CA 1.212 63.477 62.300 -0.058 0.000 1.065 231 V CB -1.375 30.404 31.823 -0.074 0.000 0.681 231 V HN 1.304 nan 8.190 nan 0.000 0.462 232 G N 0.269 109.014 108.800 -0.093 0.000 3.439 232 G HA2 -0.080 3.883 3.960 0.004 0.000 0.686 232 G HA3 -0.080 3.883 3.960 0.004 0.000 0.686 232 G C -1.093 173.743 174.900 -0.107 0.000 1.075 232 G CA -0.406 44.662 45.100 -0.054 0.000 0.926 232 G HN 0.309 nan 8.290 nan 0.000 0.485 233 L N 1.249 122.410 121.223 -0.103 0.000 2.322 233 L HA 0.865 5.207 4.340 0.004 0.000 0.252 233 L C 1.506 178.390 176.870 0.023 0.000 1.055 233 L CA -0.740 54.034 54.840 -0.109 0.000 0.849 233 L CB 1.428 43.344 42.059 -0.238 0.000 1.446 233 L HN 0.772 nan 8.230 nan 0.000 0.416 234 A N -0.063 122.788 122.820 0.052 0.000 1.903 234 A HA 0.519 4.841 4.320 0.004 0.000 0.213 234 A C 0.822 178.558 177.584 0.253 0.000 1.185 234 A CA 1.190 53.305 52.037 0.131 0.000 0.628 234 A CB -0.258 18.807 19.000 0.108 0.000 0.830 234 A HN 0.802 nan 8.150 nan 0.000 0.446 235 G N -2.048 106.906 108.800 0.257 0.000 2.866 235 G HA2 0.539 4.502 3.960 0.004 0.000 0.289 235 G HA3 0.539 4.502 3.960 0.004 0.000 0.289 235 G C -1.910 173.186 174.900 0.327 0.000 1.396 235 G CA -0.353 45.017 45.100 0.449 0.000 0.848 235 G HN 0.644 nan 8.290 nan 0.000 0.515 236 L N -0.310 121.187 121.223 0.456 0.000 2.505 236 L HA 0.762 5.104 4.340 0.004 0.000 0.266 236 L C -2.016 175.078 176.870 0.372 0.000 0.954 236 L CA -0.999 54.008 54.840 0.279 0.000 0.852 236 L CB 1.708 43.833 42.059 0.110 0.000 1.282 236 L HN 0.473 nan 8.230 nan 0.000 0.403 237 F N 6.238 126.242 119.950 0.089 0.000 2.436 237 F HA 0.817 5.346 4.527 0.003 0.000 0.340 237 F C -0.615 175.204 175.800 0.032 0.000 1.113 237 F CA -0.436 57.605 58.000 0.068 0.000 1.022 237 F CB 1.190 40.161 39.000 -0.048 0.000 1.128 237 F HN 0.561 nan 8.300 nan 0.000 0.466 238 I N 3.387 123.915 120.570 -0.069 0.000 3.263 238 I HA 0.415 4.587 4.170 0.004 0.000 0.314 238 I C -1.854 174.228 176.117 -0.059 0.000 1.269 238 I CA -0.509 60.824 61.300 0.054 0.000 0.942 238 I CB 2.458 40.537 38.000 0.131 0.000 1.305 238 I HN 0.629 nan 8.210 nan 0.000 0.474 239 E N 2.264 122.500 120.200 0.060 0.000 2.366 239 E HA 0.740 5.093 4.350 0.004 0.000 0.278 239 E C -1.650 175.021 176.600 0.117 0.000 0.923 239 E CA -0.958 55.494 56.400 0.086 0.000 0.761 239 E CB 2.394 32.151 29.700 0.096 0.000 1.231 239 E HN 0.667 nan 8.360 nan 0.000 0.443 240 A N 1.828 124.748 122.820 0.167 0.000 2.566 240 A HA 0.705 5.027 4.320 0.004 0.000 0.292 240 A C -1.646 176.030 177.584 0.154 0.000 1.112 240 A CA -0.536 51.567 52.037 0.110 0.000 0.707 240 A CB 2.026 21.039 19.000 0.023 0.000 1.302 240 A HN 0.620 nan 8.150 nan 0.000 0.409 241 H N 0.134 119.224 119.070 0.033 0.000 2.974 241 H HA 0.350 4.908 4.556 0.003 0.000 0.366 241 H C -2.456 172.888 175.328 0.027 0.000 1.155 241 H CA -1.292 54.784 56.048 0.047 0.000 1.186 241 H CB 2.735 32.526 29.762 0.047 0.000 1.799 241 H HN 0.300 nan 8.280 nan 0.000 0.541 242 P HA -0.102 nan 4.420 nan 0.000 0.216 242 P C -0.280 177.094 177.300 0.123 0.000 1.150 242 P CA 1.443 64.554 63.100 0.017 0.000 0.837 242 P CB 0.392 32.064 31.700 -0.048 0.000 0.786 243 D N -2.785 117.788 120.400 0.288 0.000 2.363 243 D HA 0.182 4.824 4.640 0.004 0.000 0.258 243 D C -2.094 174.311 176.300 0.175 0.000 1.259 243 D CA -2.096 52.032 54.000 0.214 0.000 0.921 243 D CB 0.478 41.402 40.800 0.207 0.000 1.201 243 D HN -0.147 nan 8.370 nan 0.000 0.524 244 P HA -0.119 nan 4.420 nan 0.000 0.216 244 P C 0.942 178.214 177.300 -0.046 0.000 1.153 244 P CA 0.947 64.049 63.100 0.003 0.000 0.848 244 P CB 0.439 32.146 31.700 0.011 0.000 0.787 245 E N -0.985 119.185 120.200 -0.051 0.000 2.012 245 E HA -0.264 4.088 4.350 0.004 0.000 0.211 245 E C 2.143 178.656 176.600 -0.145 0.000 1.029 245 E CA 1.391 57.711 56.400 -0.134 0.000 0.867 245 E CB -0.765 28.799 29.700 -0.228 0.000 0.790 245 E HN 0.404 nan 8.360 nan 0.000 0.482 246 H N -0.617 118.442 119.070 -0.018 0.000 2.422 246 H HA -0.036 4.522 4.556 0.004 0.000 0.298 246 H C 1.571 176.871 175.328 -0.047 0.000 1.098 246 H CA 1.376 57.411 56.048 -0.021 0.000 1.315 246 H CB -0.100 29.659 29.762 -0.005 0.000 1.382 246 H HN 0.199 nan 8.280 nan 0.000 0.523 247 A N 1.556 124.387 122.820 0.019 0.000 2.337 247 A HA 0.045 4.367 4.320 0.004 0.000 0.227 247 A C 0.969 178.471 177.584 -0.136 0.000 1.259 247 A CA -0.414 51.561 52.037 -0.103 0.000 0.870 247 A CB -0.401 18.416 19.000 -0.306 0.000 0.927 247 A HN 0.382 nan 8.150 nan 0.000 0.497 248 K N -0.579 119.772 120.400 -0.083 0.000 2.382 248 K HA 0.360 4.682 4.320 0.004 0.000 0.275 248 K C -0.380 176.194 176.600 -0.043 0.000 1.009 248 K CA -0.058 56.187 56.287 -0.070 0.000 0.970 248 K CB 0.329 32.796 32.500 -0.056 0.000 0.934 248 K HN 0.194 nan 8.250 nan 0.000 0.479 249 C N 1.037 120.317 119.300 -0.034 0.000 4.229 249 C HA 0.497 4.959 4.460 0.004 0.000 0.237 249 C C -1.115 173.870 174.990 -0.008 0.000 4.704 249 C CA -0.512 58.498 59.018 -0.013 0.000 1.588 249 C CB 0.978 28.716 27.740 -0.004 0.000 5.145 249 C HN 0.997 nan 8.230 nan 0.000 0.470 250 D N -1.600 118.800 120.400 -0.000 0.000 2.615 250 D HA 0.581 5.223 4.640 0.004 0.000 0.267 250 D C 0.284 176.584 176.300 -0.001 0.000 1.236 250 D CA 1.168 55.169 54.000 0.002 0.000 0.839 250 D CB 1.809 42.617 40.800 0.013 0.000 1.380 250 D HN 1.087 nan 8.370 nan 0.000 0.433 251 G N 0.063 108.858 108.800 -0.008 0.000 1.920 251 G HA2 -0.076 3.887 3.960 0.004 0.000 0.210 251 G HA3 -0.076 3.887 3.960 0.004 0.000 0.210 251 G C -2.564 172.276 174.900 -0.099 0.000 1.302 251 G CA -0.080 44.996 45.100 -0.040 0.000 1.333 251 G HN 0.494 nan 8.290 nan 0.000 0.452 252 P HA 0.556 nan 4.420 nan 0.000 0.346 252 P C -0.671 176.604 177.300 -0.041 0.000 1.325 252 P CA 0.640 63.661 63.100 -0.132 0.000 0.803 252 P CB 0.884 32.496 31.700 -0.147 0.000 1.856 253 S N -2.271 113.418 115.700 -0.018 0.000 2.653 253 S HA 0.714 5.186 4.470 0.004 0.000 0.268 253 S C -0.692 173.908 174.600 -0.001 0.000 1.153 253 S CA -0.854 57.342 58.200 -0.008 0.000 1.036 253 S CB 0.383 63.581 63.200 -0.003 0.000 1.103 253 S HN 0.551 nan 8.310 nan 0.000 0.466 254 A N 2.851 125.677 122.820 0.010 0.000 2.351 254 A HA 0.730 5.052 4.320 0.004 0.000 0.257 254 A C 0.022 177.600 177.584 -0.011 0.000 1.087 254 A CA -0.594 51.460 52.037 0.028 0.000 0.798 254 A CB 0.350 19.406 19.000 0.093 0.000 1.033 254 A HN 1.132 nan 8.150 nan 0.000 0.488 255 L N 2.053 123.251 121.223 -0.041 0.000 2.439 255 L HA 0.525 4.867 4.340 0.004 0.000 0.261 255 L C -2.350 174.478 176.870 -0.070 0.000 1.153 255 L CA -1.641 53.123 54.840 -0.126 0.000 0.808 255 L CB 0.861 42.769 42.059 -0.252 0.000 1.126 255 L HN 0.336 nan 8.230 nan 0.000 0.460 256 P HA 0.209 nan 4.420 nan 0.000 0.286 256 P C 0.781 178.052 177.300 -0.047 0.000 1.321 256 P CA -0.222 62.856 63.100 -0.037 0.000 0.790 256 P CB 0.861 32.541 31.700 -0.033 0.000 0.897 257 L N 3.183 124.388 121.223 -0.030 0.000 2.040 257 L HA -0.369 3.973 4.340 0.004 0.000 0.228 257 L C 2.200 179.117 176.870 0.079 0.000 1.092 257 L CA 2.372 57.201 54.840 -0.018 0.000 0.805 257 L CB -0.857 41.224 42.059 0.037 0.000 0.905 257 L HN 0.378 nan 8.230 nan 0.000 0.443 258 A N -1.423 121.439 122.820 0.069 0.000 2.194 258 A HA -0.187 4.135 4.320 0.004 0.000 0.220 258 A C 1.954 179.582 177.584 0.074 0.000 1.162 258 A CA 1.490 53.577 52.037 0.083 0.000 0.674 258 A CB -0.242 18.769 19.000 0.019 0.000 0.789 258 A HN 0.317 nan 8.150 nan 0.000 0.470 259 K N -0.804 119.611 120.400 0.024 0.000 2.358 259 K HA 0.300 4.622 4.320 0.004 0.000 0.200 259 K C 1.385 177.998 176.600 0.022 0.000 1.030 259 K CA -0.259 56.039 56.287 0.018 0.000 1.097 259 K CB -0.073 32.417 32.500 -0.016 0.000 0.862 259 K HN 0.525 nan 8.250 nan 0.000 0.534 260 L N 1.451 122.641 121.223 -0.054 0.000 1.941 260 L HA -0.304 4.038 4.340 0.004 0.000 0.224 260 L C 2.433 179.330 176.870 0.045 0.000 1.081 260 L CA 1.954 56.740 54.840 -0.092 0.000 0.784 260 L CB -0.245 41.526 42.059 -0.479 0.000 0.894 260 L HN 0.310 nan 8.230 nan 0.000 0.436 261 E N -0.090 120.088 120.200 -0.036 0.000 2.035 261 E HA -0.255 4.098 4.350 0.004 0.000 0.204 261 E C -0.751 175.889 176.600 0.067 0.000 1.025 261 E CA 2.306 58.715 56.400 0.015 0.000 0.835 261 E CB -0.924 28.790 29.700 0.022 0.000 0.764 261 E HN 0.408 nan 8.360 nan 0.000 0.457 262 P HA -0.185 nan 4.420 nan 0.000 0.220 262 P C 1.278 178.657 177.300 0.130 0.000 1.144 262 P CA 1.207 64.358 63.100 0.086 0.000 0.800 262 P CB -0.228 31.519 31.700 0.078 0.000 0.772 263 F N 0.329 120.278 119.950 -0.001 0.000 2.317 263 F HA 0.099 4.628 4.527 0.004 0.000 0.293 263 F C 2.105 177.918 175.800 0.021 0.000 1.085 263 F CA 0.637 58.641 58.000 0.007 0.000 1.390 263 F CB -0.707 38.294 39.000 0.001 0.000 1.077 263 F HN -0.331 nan 8.300 nan 0.000 0.517 264 L N 0.434 121.646 121.223 -0.018 0.000 2.376 264 L HA -0.097 4.246 4.340 0.004 0.000 0.219 264 L C 2.231 179.061 176.870 -0.067 0.000 1.133 264 L CA 0.802 55.578 54.840 -0.107 0.000 0.816 264 L CB -0.526 41.568 42.059 0.057 0.000 0.933 264 L HN 0.145 nan 8.230 nan 0.000 0.449 265 K N -0.295 120.082 120.400 -0.038 0.000 2.057 265 K HA -0.156 4.166 4.320 0.004 0.000 0.206 265 K C 2.077 178.647 176.600 -0.050 0.000 1.050 265 K CA 0.975 57.250 56.287 -0.021 0.000 0.935 265 K CB 0.010 32.509 32.500 -0.001 0.000 0.715 265 K HN 0.377 nan 8.250 nan 0.000 0.439 266 Q N -0.050 119.692 119.800 -0.098 0.000 2.096 266 Q HA -0.160 4.182 4.340 0.004 0.000 0.204 266 Q C 2.118 178.021 176.000 -0.160 0.000 0.982 266 Q CA 1.191 56.922 55.803 -0.120 0.000 0.850 266 Q CB -0.097 28.555 28.738 -0.144 0.000 0.901 266 Q HN 0.331 nan 8.270 nan 0.000 0.422 267 M N 0.665 120.116 119.600 -0.248 0.000 2.077 267 M HA -0.116 4.367 4.480 0.004 0.000 0.261 267 M C 2.156 178.427 176.300 -0.049 0.000 1.070 267 M CA 1.413 56.554 55.300 -0.265 0.000 1.125 267 M CB -1.133 31.217 32.600 -0.417 0.000 1.339 267 M HN 0.086 nan 8.290 nan 0.000 0.409 268 K N 0.436 120.909 120.400 0.122 0.000 2.044 268 K HA -0.152 4.171 4.320 0.004 0.000 0.210 268 K C 2.002 178.634 176.600 0.053 0.000 1.049 268 K CA 1.842 58.231 56.287 0.171 0.000 0.927 268 K CB -0.157 32.403 32.500 0.100 0.000 0.713 268 K HN 0.238 nan 8.250 nan 0.000 0.443 269 A N 1.439 124.262 122.820 0.004 0.000 1.917 269 A HA -0.198 4.124 4.320 0.004 0.000 0.219 269 A C 2.043 179.614 177.584 -0.023 0.000 1.182 269 A CA 1.694 53.722 52.037 -0.015 0.000 0.633 269 A CB -0.533 18.455 19.000 -0.020 0.000 0.819 269 A HN 0.324 nan 8.150 nan 0.000 0.448 270 I N -0.024 120.526 120.570 -0.032 0.000 2.141 270 I HA -0.169 4.003 4.170 0.004 0.000 0.236 270 I C 2.275 178.378 176.117 -0.023 0.000 1.071 270 I CA 2.012 63.292 61.300 -0.033 0.000 1.345 270 I CB -1.630 36.328 38.000 -0.069 0.000 1.066 270 I HN 0.491 nan 8.210 nan 0.000 0.406 271 D N 1.027 121.414 120.400 -0.021 0.000 2.158 271 D HA -0.248 4.394 4.640 0.004 0.000 0.197 271 D C 1.649 177.976 176.300 0.044 0.000 0.995 271 D CA 1.701 55.726 54.000 0.041 0.000 0.846 271 D CB 0.078 41.016 40.800 0.229 0.000 0.941 271 D HN 0.218 nan 8.370 nan 0.000 0.456 272 D N -0.140 120.273 120.400 0.023 0.000 2.091 272 D HA -0.098 4.544 4.640 0.004 0.000 0.199 272 D C 2.210 178.440 176.300 -0.118 0.000 0.980 272 D CA 0.290 54.273 54.000 -0.028 0.000 0.831 272 D CB -0.544 40.240 40.800 -0.027 0.000 0.987 272 D HN 0.247 nan 8.370 nan 0.000 0.460 273 L N 0.838 121.973 121.223 -0.146 0.000 1.956 273 L HA -0.211 4.131 4.340 0.004 0.000 0.216 273 L C 2.422 178.965 176.870 -0.544 0.000 1.073 273 L CA 1.437 56.091 54.840 -0.309 0.000 0.762 273 L CB -0.455 41.490 42.059 -0.189 0.000 0.889 273 L HN -0.065 nan 8.230 nan 0.000 0.433 274 V N 0.067 119.856 119.914 -0.209 0.000 2.287 274 V HA -0.299 3.824 4.120 0.004 0.000 0.248 274 V C 2.419 178.532 176.094 0.033 0.000 1.053 274 V CA 1.821 64.162 62.300 0.068 0.000 1.027 274 V CB -0.499 31.442 31.823 0.196 0.000 0.646 274 V HN 0.395 nan 8.190 nan 0.000 0.447 275 K N 0.549 120.939 120.400 -0.017 0.000 2.520 275 K HA -0.052 4.270 4.320 0.004 0.000 0.197 275 K C 1.216 177.799 176.600 -0.028 0.000 1.043 275 K CA 0.931 57.222 56.287 0.006 0.000 0.944 275 K CB -0.637 31.872 32.500 0.015 0.000 0.770 275 K HN 0.518 nan 8.250 nan 0.000 0.480 276 G N -0.601 108.118 108.800 -0.134 0.000 4.637 276 G HA2 0.229 4.192 3.960 0.004 0.000 0.294 276 G HA3 0.229 4.192 3.960 0.004 0.000 0.294 276 G C -0.861 173.938 174.900 -0.168 0.000 1.215 276 G CA -0.429 44.590 45.100 -0.136 0.000 0.943 276 G HN -0.044 nan 8.290 nan 0.000 0.572 277 F N 0.789 120.739 119.950 -0.000 0.000 2.425 277 F HA 0.413 4.943 4.527 0.004 0.000 0.331 277 F C 0.635 176.434 175.800 -0.001 0.000 1.085 277 F CA -1.380 56.619 58.000 -0.002 0.000 1.028 277 F CB 1.572 40.569 39.000 -0.004 0.000 1.177 277 F HN -0.021 nan 8.300 nan 0.000 0.487 278 E N 2.237 122.585 120.200 0.247 0.000 2.328 278 E HA -0.053 4.299 4.350 0.004 0.000 0.265 278 E C -0.008 176.645 176.600 0.087 0.000 1.057 278 E CA -0.010 56.462 56.400 0.121 0.000 0.916 278 E CB 0.334 30.087 29.700 0.088 0.000 0.993 278 E HN 0.592 nan 8.360 nan 0.000 0.446 279 E N 2.363 122.602 120.200 0.066 0.000 2.900 279 E HA -0.149 4.203 4.350 0.004 0.000 0.259 279 E C -0.647 175.961 176.600 0.013 0.000 0.918 279 E CA 0.210 56.634 56.400 0.039 0.000 0.960 279 E CB 0.341 30.058 29.700 0.029 0.000 0.908 279 E HN 0.152 nan 8.360 nan 0.000 0.511 280 L N 4.662 125.880 121.223 -0.009 0.000 2.334 280 L HA 0.389 4.731 4.340 0.004 0.000 0.273 280 L C -0.845 176.010 176.870 -0.025 0.000 1.013 280 L CA -0.214 54.609 54.840 -0.030 0.000 0.816 280 L CB 1.971 43.988 42.059 -0.070 0.000 1.278 280 L HN 0.478 nan 8.230 nan 0.000 0.431 281 D N 1.650 122.035 120.400 -0.024 0.000 2.375 281 D HA 0.160 4.803 4.640 0.004 0.000 0.259 281 D C 0.154 176.440 176.300 -0.023 0.000 1.235 281 D CA 0.019 54.008 54.000 -0.019 0.000 0.924 281 D CB 1.288 42.081 40.800 -0.012 0.000 1.143 281 D HN 0.736 nan 8.370 nan 0.000 0.529 282 T N -0.596 113.941 114.554 -0.027 0.000 3.129 282 T HA -0.038 4.314 4.350 0.004 0.000 0.251 282 T C 1.718 176.405 174.700 -0.022 0.000 1.117 282 T CA 0.272 62.356 62.100 -0.028 0.000 1.034 282 T CB 0.382 69.230 68.868 -0.034 0.000 0.968 282 T HN 0.161 nan 8.240 nan 0.000 0.526 283 S N 1.870 117.559 115.700 -0.018 0.000 2.368 283 S HA -0.047 4.425 4.470 0.004 0.000 0.225 283 S C 0.842 175.434 174.600 -0.013 0.000 1.030 283 S CA 0.596 58.788 58.200 -0.015 0.000 0.999 283 S CB -0.227 62.966 63.200 -0.012 0.000 0.844 283 S HN 0.872 nan 8.310 nan 0.000 0.459 284 K N 0.000 120.392 120.400 -0.013 0.000 2.780 284 K HA 0.000 4.322 4.320 0.004 0.000 0.191 284 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 284 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543