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 3bt9_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIQESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.006 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 L N -0.772 120.447 121.223 -0.007 0.000 3.003 3 L HA 0.252 4.592 4.340 -0.000 0.000 0.335 3 L C 0.450 177.314 176.870 -0.011 0.000 1.038 3 L CA 0.450 55.298 54.840 0.012 0.000 1.555 3 L CB -0.633 41.453 42.059 0.045 0.000 2.586 3 L HN 0.589 nan 8.230 nan 0.000 0.563 4 K N 0.537 120.854 120.400 -0.139 0.000 2.262 4 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 4 K C 0.859 177.513 176.600 0.090 0.000 1.049 4 K CA 1.217 57.382 56.287 -0.203 0.000 0.979 4 K CB 0.392 32.561 32.500 -0.552 0.000 0.773 4 K HN 0.373 nan 8.250 nan 0.000 0.474 5 D N 0.411 120.831 120.400 0.034 0.000 2.305 5 D HA -0.082 4.558 4.640 -0.000 0.000 0.206 5 D C 1.695 178.023 176.300 0.048 0.000 0.974 5 D CA 0.562 54.595 54.000 0.056 0.000 0.871 5 D CB 0.336 41.153 40.800 0.028 0.000 0.947 5 D HN 0.070 nan 8.370 nan 0.000 0.516 6 K N 1.433 121.858 120.400 0.041 0.000 2.001 6 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 6 K C 2.003 178.619 176.600 0.027 0.000 1.048 6 K CA 0.771 57.075 56.287 0.027 0.000 0.932 6 K CB -0.311 32.205 32.500 0.026 0.000 0.715 6 K HN -0.089 nan 8.250 nan 0.000 0.437 7 I N 1.298 121.910 120.570 0.070 0.000 2.091 7 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 7 I C 2.341 178.429 176.117 -0.047 0.000 1.061 7 I CA 1.580 62.909 61.300 0.047 0.000 1.317 7 I CB -1.146 36.983 38.000 0.214 0.000 1.031 7 I HN 0.231 nan 8.210 nan 0.000 0.401 8 L N 0.579 121.784 121.223 -0.030 0.000 2.034 8 L HA -0.246 4.093 4.340 -0.000 0.000 0.217 8 L C 2.667 179.502 176.870 -0.058 0.000 1.077 8 L CA 1.961 56.751 54.840 -0.084 0.000 0.769 8 L CB -1.170 40.891 42.059 0.003 0.000 0.890 8 L HN 0.381 nan 8.230 nan 0.000 0.435 9 G N -1.104 107.680 108.800 -0.027 0.000 2.404 9 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 9 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 9 G C 1.564 176.432 174.900 -0.054 0.000 1.189 9 G CA 0.710 45.794 45.100 -0.025 0.000 0.789 9 G HN 0.183 nan 8.290 nan 0.000 0.533 10 V N 1.756 121.632 119.914 -0.064 0.000 2.332 10 V HA -0.170 3.949 4.120 -0.000 0.000 0.248 10 V C 3.340 179.337 176.094 -0.161 0.000 1.055 10 V CA 2.124 64.370 62.300 -0.090 0.000 1.038 10 V CB -0.881 30.895 31.823 -0.078 0.000 0.651 10 V HN 0.468 nan 8.190 nan 0.000 0.450 11 A N -0.354 122.341 122.820 -0.208 0.000 1.902 11 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 11 A C 2.359 179.732 177.584 -0.351 0.000 1.181 11 A CA 2.085 53.882 52.037 -0.401 0.000 0.623 11 A CB -0.483 18.311 19.000 -0.344 0.000 0.818 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 K N -0.572 119.764 120.400 -0.108 0.000 2.148 12 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 12 K C 1.653 178.259 176.600 0.011 0.000 1.050 12 K CA 1.398 57.698 56.287 0.021 0.000 0.942 12 K CB -0.051 32.454 32.500 0.008 0.000 0.724 12 K HN 0.386 nan 8.250 nan 0.000 0.446 13 E N 0.852 121.022 120.200 -0.049 0.000 2.072 13 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 13 E C 2.116 178.694 176.600 -0.036 0.000 0.982 13 E CA 0.820 57.198 56.400 -0.036 0.000 0.803 13 E CB -0.124 29.549 29.700 -0.046 0.000 0.755 13 E HN 0.352 nan 8.360 nan 0.000 0.453 14 L N -0.286 120.871 121.223 -0.110 0.000 2.093 14 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 14 L C 2.450 179.319 176.870 -0.001 0.000 1.085 14 L CA 0.826 55.597 54.840 -0.114 0.000 0.755 14 L CB -0.390 41.531 42.059 -0.230 0.000 0.904 14 L HN 0.065 nan 8.230 nan 0.000 0.435 15 F N -0.145 119.834 119.950 0.048 0.000 2.186 15 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 15 F C 2.353 178.188 175.800 0.058 0.000 1.090 15 F CA 0.717 58.777 58.000 0.099 0.000 1.307 15 F CB -0.028 39.116 39.000 0.239 0.000 1.019 15 F HN -0.004 nan 8.300 nan 0.000 0.489 16 I N -0.033 120.657 120.570 0.201 0.000 2.406 16 I HA -0.244 3.925 4.170 -0.000 0.000 0.249 16 I C 2.395 178.544 176.117 0.053 0.000 1.122 16 I CA 1.168 62.515 61.300 0.079 0.000 1.431 16 I CB -0.288 37.723 38.000 0.018 0.000 1.087 16 I HN 0.031 nan 8.210 nan 0.000 0.424 17 K N 0.834 121.266 120.400 0.052 0.000 2.076 17 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 17 K C 1.278 177.907 176.600 0.048 0.000 1.051 17 K CA 1.277 57.587 56.287 0.039 0.000 0.949 17 K CB 0.215 32.726 32.500 0.017 0.000 0.726 17 K HN 0.269 nan 8.250 nan 0.000 0.443 18 N N -0.276 118.463 118.700 0.066 0.000 2.184 18 N HA 0.127 4.867 4.740 -0.000 0.000 0.206 18 N C 0.186 175.754 175.510 0.096 0.000 1.151 18 N CA 0.746 53.836 53.050 0.066 0.000 0.878 18 N CB 1.406 39.920 38.487 0.044 0.000 1.014 18 N HN 0.340 nan 8.380 nan 0.000 0.512 19 G N 1.015 109.902 108.800 0.145 0.000 2.757 19 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.638 19 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.638 19 G C 0.126 175.160 174.900 0.223 0.000 1.344 19 G CA -0.050 45.138 45.100 0.147 0.000 0.855 19 G HN 0.130 nan 8.290 nan 0.000 0.537 20 Y N 1.404 121.668 120.300 -0.060 0.000 2.130 20 Y HA -0.047 4.503 4.550 -0.000 0.000 0.287 20 Y C 2.881 178.781 175.900 -0.001 0.000 1.124 20 Y CA 2.549 60.505 58.100 -0.240 0.000 1.118 20 Y CB -0.378 37.754 38.460 -0.547 0.000 0.994 20 Y HN 0.543 nan 8.280 nan 0.000 0.497 21 N N 0.497 119.124 118.700 -0.122 0.000 2.149 21 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 21 N C 1.837 177.283 175.510 -0.106 0.000 1.019 21 N CA 1.451 54.407 53.050 -0.157 0.000 0.857 21 N CB -0.653 37.823 38.487 -0.017 0.000 0.997 21 N HN 0.500 nan 8.380 nan 0.000 0.426 22 A N 0.296 123.096 122.820 -0.032 0.000 2.067 22 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 22 A C 0.984 178.560 177.584 -0.013 0.000 1.156 22 A CA 0.610 52.639 52.037 -0.012 0.000 0.683 22 A CB -0.327 18.681 19.000 0.013 0.000 0.808 22 A HN 0.147 nan 8.150 nan 0.000 0.455 23 T N 2.181 116.742 114.554 0.011 0.000 2.727 23 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 23 T C 0.376 175.055 174.700 -0.034 0.000 0.915 23 T CA 0.430 62.525 62.100 -0.008 0.000 1.066 23 T CB 0.458 69.338 68.868 0.020 0.000 0.891 23 T HN 0.514 nan 8.240 nan 0.000 0.516 24 T N -0.162 114.364 114.554 -0.046 0.000 2.928 24 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 24 T C 1.833 176.520 174.700 -0.022 0.000 1.008 24 T CA -0.495 61.591 62.100 -0.023 0.000 1.057 24 T CB 1.273 70.135 68.868 -0.010 0.000 1.018 24 T HN 0.526 nan 8.240 nan 0.000 0.493 25 T N -0.197 114.372 114.554 0.026 0.000 2.803 25 T HA -0.036 4.313 4.350 -0.000 0.000 0.269 25 T C 2.262 176.950 174.700 -0.020 0.000 1.052 25 T CA 1.359 63.471 62.100 0.020 0.000 1.136 25 T CB -1.264 67.658 68.868 0.090 0.000 0.864 25 T HN 0.851 nan 8.240 nan 0.000 0.467 26 G N 1.059 109.857 108.800 -0.003 0.000 2.446 26 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 26 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 26 G C 1.452 176.334 174.900 -0.031 0.000 1.168 26 G CA 0.874 45.966 45.100 -0.013 0.000 0.771 26 G HN 0.649 nan 8.290 nan 0.000 0.551 27 E N -0.019 120.157 120.200 -0.040 0.000 2.150 27 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 27 E C 2.494 179.048 176.600 -0.077 0.000 0.985 27 E CA 0.445 56.812 56.400 -0.054 0.000 0.814 27 E CB -0.142 29.522 29.700 -0.060 0.000 0.752 27 E HN 0.538 nan 8.360 nan 0.000 0.466 28 I N 0.310 120.820 120.570 -0.100 0.000 2.394 28 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 28 I C 2.259 178.331 176.117 -0.075 0.000 1.136 28 I CA 0.393 61.619 61.300 -0.124 0.000 1.425 28 I CB -0.084 37.819 38.000 -0.161 0.000 1.079 28 I HN 0.049 nan 8.210 nan 0.000 0.425 29 V N 1.106 120.986 119.914 -0.056 0.000 2.221 29 V HA -0.269 3.851 4.120 -0.000 0.000 0.242 29 V C 2.351 178.428 176.094 -0.029 0.000 1.041 29 V CA 1.876 64.153 62.300 -0.038 0.000 0.995 29 V CB -0.627 31.169 31.823 -0.045 0.000 0.635 29 V HN 0.318 nan 8.190 nan 0.000 0.448 30 K N -0.094 120.288 120.400 -0.029 0.000 2.228 30 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 30 K C 1.781 178.366 176.600 -0.024 0.000 1.045 30 K CA 1.185 57.458 56.287 -0.023 0.000 0.931 30 K CB -0.196 32.291 32.500 -0.021 0.000 0.727 30 K HN 0.222 nan 8.250 nan 0.000 0.458 31 L N 0.025 121.229 121.223 -0.032 0.000 2.446 31 L HA 0.019 4.358 4.340 -0.000 0.000 0.219 31 L C 1.693 178.547 176.870 -0.026 0.000 1.116 31 L CA 1.326 56.147 54.840 -0.032 0.000 0.844 31 L CB -0.462 41.570 42.059 -0.045 0.000 0.970 31 L HN 0.148 nan 8.230 nan 0.000 0.457 32 S N -1.919 113.767 115.700 -0.024 0.000 2.557 32 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 32 S C 0.367 174.966 174.600 -0.001 0.000 0.969 32 S CA -0.342 57.851 58.200 -0.011 0.000 0.927 32 S CB 0.134 63.330 63.200 -0.007 0.000 0.806 32 S HN 0.274 nan 8.310 nan 0.000 0.489 33 E N 0.771 120.968 120.200 -0.005 0.000 2.240 33 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 33 E C -0.127 176.475 176.600 0.004 0.000 1.385 33 E CA 0.888 57.286 56.400 -0.002 0.000 0.686 33 E CB -1.799 27.901 29.700 -0.000 0.000 1.125 33 E HN 0.593 nan 8.360 nan 0.000 0.359 34 S N -1.071 114.630 115.700 0.002 0.000 3.629 34 S HA 0.758 5.228 4.470 -0.000 0.000 0.319 34 S C -1.141 173.454 174.600 -0.009 0.000 1.149 34 S CA 0.356 58.560 58.200 0.007 0.000 1.099 34 S CB 1.688 64.907 63.200 0.031 0.000 1.433 34 S HN 0.560 nan 8.310 nan 0.000 0.736 35 S N -0.214 115.475 115.700 -0.018 0.000 2.565 35 S HA 0.500 4.969 4.470 -0.000 0.000 0.269 35 S C 0.048 174.594 174.600 -0.090 0.000 1.153 35 S CA -0.799 57.377 58.200 -0.040 0.000 0.835 35 S CB 1.394 64.576 63.200 -0.030 0.000 1.122 35 S HN 0.677 nan 8.310 nan 0.000 0.462 36 K N 0.961 121.283 120.400 -0.131 0.000 2.044 36 K HA -0.123 4.196 4.320 -0.000 0.000 0.210 36 K C 2.192 178.562 176.600 -0.384 0.000 1.049 36 K CA 1.901 57.980 56.287 -0.346 0.000 0.927 36 K CB -0.992 31.400 32.500 -0.180 0.000 0.713 36 K HN 0.798 nan 8.250 nan 0.000 0.443 37 G N 1.543 110.298 108.800 -0.076 0.000 2.491 37 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 37 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 37 G C 1.196 176.111 174.900 0.025 0.000 1.180 37 G CA 1.265 46.394 45.100 0.048 0.000 0.774 37 G HN 0.400 nan 8.290 nan 0.000 0.562 38 N N -0.244 118.441 118.700 -0.026 0.000 2.289 38 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 38 N C 2.166 177.742 175.510 0.110 0.000 1.016 38 N CA 0.513 53.575 53.050 0.021 0.000 0.872 38 N CB -0.066 38.442 38.487 0.036 0.000 0.973 38 N HN 0.305 nan 8.380 nan 0.000 0.433 39 L N -0.092 121.135 121.223 0.007 0.000 2.072 39 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 39 L C 1.436 178.423 176.870 0.195 0.000 1.079 39 L CA 1.166 56.071 54.840 0.107 0.000 0.752 39 L CB -0.138 41.849 42.059 -0.120 0.000 0.906 39 L HN 0.129 nan 8.230 nan 0.000 0.436 40 Y N -2.141 118.287 120.300 0.212 0.000 2.457 40 Y HA -0.173 4.377 4.550 -0.001 0.000 0.292 40 Y C 2.171 178.133 175.900 0.102 0.000 1.125 40 Y CA 0.497 58.697 58.100 0.167 0.000 1.254 40 Y CB -1.056 37.482 38.460 0.130 0.000 1.012 40 Y HN 0.241 nan 8.280 nan 0.000 0.555 41 Y N -0.158 120.173 120.300 0.052 0.000 2.242 41 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 41 Y C 2.200 177.950 175.900 -0.250 0.000 1.137 41 Y CA 1.789 59.810 58.100 -0.131 0.000 1.181 41 Y CB -0.186 38.108 38.460 -0.277 0.000 0.989 41 Y HN 0.132 nan 8.280 nan 0.000 0.527 42 H N -2.516 116.454 119.070 -0.167 0.000 2.553 42 H HA 0.156 4.712 4.556 -0.001 0.000 0.276 42 H C 0.818 175.703 175.328 -0.738 0.000 0.979 42 H CA 1.063 56.772 56.048 -0.565 0.000 1.268 42 H CB 0.013 29.276 29.762 -0.832 0.000 1.450 42 H HN 0.403 nan 8.280 nan 0.000 0.527 43 F N -0.266 119.803 119.950 0.200 0.000 2.767 43 F HA 0.178 4.705 4.527 -0.001 0.000 0.323 43 F C 1.701 177.606 175.800 0.176 0.000 1.091 43 F CA 0.081 58.181 58.000 0.167 0.000 1.192 43 F CB 0.941 40.048 39.000 0.177 0.000 1.056 43 F HN -0.114 nan 8.300 nan 0.000 0.571 44 K N 0.278 120.869 120.400 0.320 0.000 9.641 44 K HA -0.326 3.993 4.320 -0.000 0.000 0.509 44 K C 0.598 177.389 176.600 0.319 0.000 0.371 44 K CA 1.993 58.435 56.287 0.258 0.000 1.955 44 K CB -1.417 31.170 32.500 0.145 0.000 0.718 44 K HN 0.305 nan 8.250 nan 0.000 1.078 45 T N -1.195 113.551 114.554 0.320 0.000 2.858 45 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 45 T C 0.536 175.456 174.700 0.366 0.000 1.052 45 T CA -0.013 62.264 62.100 0.295 0.000 1.009 45 T CB 1.777 70.749 68.868 0.173 0.000 1.241 45 T HN 0.379 nan 8.240 nan 0.000 0.542 46 K N -0.057 120.553 120.400 0.350 0.000 2.076 46 K HA -0.042 4.277 4.320 -0.000 0.000 0.204 46 K C 1.874 178.704 176.600 0.383 0.000 1.051 46 K CA 1.822 58.330 56.287 0.368 0.000 0.949 46 K CB -0.148 32.571 32.500 0.364 0.000 0.726 46 K HN 0.712 nan 8.250 nan 0.000 0.443 47 E N 0.597 120.998 120.200 0.335 0.000 2.153 47 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 47 E C 1.615 178.332 176.600 0.195 0.000 0.988 47 E CA 1.752 58.316 56.400 0.274 0.000 0.811 47 E CB -0.576 29.079 29.700 -0.076 0.000 0.746 47 E HN 0.305 nan 8.360 nan 0.000 0.466 48 N N -0.187 118.623 118.700 0.183 0.000 2.188 48 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 48 N C 1.581 177.179 175.510 0.146 0.000 1.018 48 N CA 0.985 54.132 53.050 0.162 0.000 0.858 48 N CB -0.185 38.420 38.487 0.197 0.000 0.989 48 N HN 0.267 nan 8.380 nan 0.000 0.426 49 L N -0.254 121.058 121.223 0.148 0.000 1.994 49 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 49 L C 1.942 178.805 176.870 -0.012 0.000 1.071 49 L CA 1.680 56.478 54.840 -0.070 0.000 0.745 49 L CB -1.285 40.701 42.059 -0.122 0.000 0.892 49 L HN 0.265 nan 8.230 nan 0.000 0.431 50 F N -0.789 119.120 119.950 -0.069 0.000 2.202 50 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 50 F C 2.107 177.676 175.800 -0.385 0.000 1.082 50 F CA 1.485 59.320 58.000 -0.275 0.000 1.313 50 F CB -0.004 38.596 39.000 -0.667 0.000 1.024 50 F HN 0.092 nan 8.300 nan 0.000 0.495 51 L N -0.266 120.823 121.223 -0.223 0.000 2.109 51 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 51 L C 2.440 179.215 176.870 -0.157 0.000 1.086 51 L CA 1.398 56.110 54.840 -0.214 0.000 0.760 51 L CB -0.566 41.475 42.059 -0.030 0.000 0.910 51 L HN 0.157 nan 8.230 nan 0.000 0.437 52 E N 0.455 120.609 120.200 -0.077 0.000 2.150 52 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 52 E C 2.300 178.848 176.600 -0.088 0.000 0.985 52 E CA 0.863 57.249 56.400 -0.022 0.000 0.814 52 E CB 0.112 29.870 29.700 0.098 0.000 0.752 52 E HN 0.468 nan 8.360 nan 0.000 0.466 53 I N 0.484 120.947 120.570 -0.180 0.000 2.202 53 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 53 I C 2.254 178.219 176.117 -0.254 0.000 1.091 53 I CA 0.509 61.689 61.300 -0.200 0.000 1.368 53 I CB -0.081 37.786 38.000 -0.222 0.000 1.058 53 I HN 0.182 nan 8.210 nan 0.000 0.410 54 L N 0.778 121.750 121.223 -0.418 0.000 2.079 54 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 54 L C 1.999 178.782 176.870 -0.146 0.000 1.081 54 L CA 1.890 56.510 54.840 -0.367 0.000 0.752 54 L CB -0.885 40.878 42.059 -0.493 0.000 0.896 54 L HN 0.227 nan 8.230 nan 0.000 0.433 55 N N -1.100 117.535 118.700 -0.109 0.000 2.216 55 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 55 N C 1.781 177.276 175.510 -0.025 0.000 1.017 55 N CA 0.900 53.926 53.050 -0.040 0.000 0.861 55 N CB -0.086 38.388 38.487 -0.021 0.000 0.986 55 N HN 0.138 nan 8.380 nan 0.000 0.428 56 I N 1.036 121.586 120.570 -0.034 0.000 2.163 56 I HA -0.242 3.927 4.170 -0.000 0.000 0.243 56 I C 2.085 178.190 176.117 -0.019 0.000 1.085 56 I CA 1.326 62.614 61.300 -0.021 0.000 1.347 56 I CB -1.035 36.960 38.000 -0.009 0.000 1.044 56 I HN 0.275 nan 8.210 nan 0.000 0.408 57 Q N 0.526 120.330 119.800 0.007 0.000 1.975 57 Q HA -0.240 4.100 4.340 -0.000 0.000 0.205 57 Q C 2.143 178.205 176.000 0.104 0.000 0.990 57 Q CA 1.487 57.342 55.803 0.087 0.000 0.845 57 Q CB -0.705 28.085 28.738 0.086 0.000 0.913 57 Q HN 0.484 nan 8.270 nan 0.000 0.420 58 E N 0.522 120.782 120.200 0.100 0.000 2.147 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 58 E C 2.003 178.647 176.600 0.073 0.000 1.005 58 E CA 1.459 57.917 56.400 0.096 0.000 0.810 58 E CB 0.024 29.751 29.700 0.045 0.000 0.736 58 E HN 0.230 nan 8.360 nan 0.000 0.460 59 S N 0.086 115.793 115.700 0.011 0.000 2.343 59 S HA -0.164 4.305 4.470 -0.000 0.000 0.219 59 S C 1.962 176.513 174.600 -0.082 0.000 1.033 59 S CA 1.752 59.936 58.200 -0.028 0.000 1.014 59 S CB -0.119 63.058 63.200 -0.039 0.000 0.915 59 S HN 0.087 nan 8.310 nan 0.000 0.435 60 K N 0.765 121.041 120.400 -0.207 0.000 2.152 60 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 60 K C 1.770 178.191 176.600 -0.298 0.000 1.048 60 K CA 1.473 57.464 56.287 -0.493 0.000 0.933 60 K CB -0.502 31.212 32.500 -1.310 0.000 0.721 60 K HN 0.726 nan 8.250 nan 0.000 0.447 61 W N 0.422 121.581 121.300 -0.235 0.000 2.476 61 W HA -0.180 4.480 4.660 0.000 0.000 0.281 61 W C 1.611 178.188 176.519 0.097 0.000 1.230 61 W CA 0.883 58.241 57.345 0.022 0.000 1.287 61 W CB 0.168 29.678 29.460 0.085 0.000 1.108 61 W HN 0.156 nan 8.180 nan 0.000 0.567 62 Q N 1.020 120.780 119.800 -0.067 0.000 2.119 62 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 62 Q C 2.232 178.173 176.000 -0.098 0.000 0.972 62 Q CA 2.162 57.893 55.803 -0.120 0.000 0.847 62 Q CB -0.420 28.299 28.738 -0.032 0.000 0.903 62 Q HN 0.415 nan 8.270 nan 0.000 0.433 63 E N -0.104 120.047 120.200 -0.081 0.000 2.001 63 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 63 E C 1.945 178.514 176.600 -0.052 0.000 0.994 63 E CA 1.205 57.564 56.400 -0.069 0.000 0.815 63 E CB -0.285 29.373 29.700 -0.071 0.000 0.770 63 E HN 0.488 nan 8.360 nan 0.000 0.453 64 Q N 0.052 119.849 119.800 -0.006 0.000 2.242 64 Q HA -0.220 4.120 4.340 -0.000 0.000 0.211 64 Q C 1.891 177.915 176.000 0.041 0.000 0.992 64 Q CA 2.085 57.935 55.803 0.079 0.000 0.889 64 Q CB -0.440 28.469 28.738 0.284 0.000 0.913 64 Q HN 0.663 nan 8.270 nan 0.000 0.422 65 W N 0.768 121.851 121.300 -0.362 0.000 2.523 65 W HA -0.090 4.570 4.660 -0.000 0.000 0.278 65 W C 1.739 178.132 176.519 -0.210 0.000 1.236 65 W CA 0.925 58.042 57.345 -0.381 0.000 1.306 65 W CB 0.116 29.194 29.460 -0.635 0.000 1.101 65 W HN 0.078 nan 8.180 nan 0.000 0.577 66 K N 1.514 121.768 120.400 -0.244 0.000 2.032 66 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 66 K C 1.991 178.405 176.600 -0.309 0.000 1.048 66 K CA 2.150 58.229 56.287 -0.346 0.000 0.927 66 K CB -0.471 31.917 32.500 -0.187 0.000 0.712 66 K HN 0.018 nan 8.250 nan 0.000 0.441 67 K N 0.021 120.315 120.400 -0.178 0.000 2.103 67 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 67 K C 2.062 178.585 176.600 -0.127 0.000 1.052 67 K CA 1.519 57.730 56.287 -0.125 0.000 0.945 67 K CB -0.018 32.448 32.500 -0.056 0.000 0.722 67 K HN 0.271 nan 8.250 nan 0.000 0.443 68 E N 0.949 121.088 120.200 -0.102 0.000 2.299 68 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 68 E C 1.931 178.436 176.600 -0.157 0.000 0.998 68 E CA 0.483 56.858 56.400 -0.041 0.000 0.851 68 E CB 0.186 29.954 29.700 0.113 0.000 0.795 68 E HN 0.374 nan 8.360 nan 0.000 0.492 69 Q N 0.761 120.247 119.800 -0.525 0.000 2.437 69 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 69 Q C 1.841 177.593 176.000 -0.413 0.000 0.972 69 Q CA 0.815 56.108 55.803 -0.850 0.000 0.903 69 Q CB -0.308 27.305 28.738 -1.875 0.000 0.967 69 Q HN 0.302 nan 8.270 nan 0.000 0.486 70 I N 0.917 121.315 120.570 -0.286 0.000 2.264 70 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 70 I C 1.392 177.447 176.117 -0.103 0.000 1.111 70 I CA 1.215 62.410 61.300 -0.176 0.000 1.382 70 I CB -0.144 37.774 38.000 -0.136 0.000 1.060 70 I HN 0.119 nan 8.210 nan 0.000 0.418 71 K N 1.223 121.581 120.400 -0.069 0.000 2.616 71 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 71 K C 0.358 176.955 176.600 -0.005 0.000 1.031 71 K CA 0.197 56.469 56.287 -0.024 0.000 1.004 71 K CB -0.078 32.424 32.500 0.004 0.000 0.810 71 K HN 0.259 nan 8.250 nan 0.000 0.497 72 A N 0.714 123.521 122.820 -0.021 0.000 2.316 72 A HA 0.269 4.589 4.320 -0.000 0.000 0.324 72 A C 0.299 177.881 177.584 -0.002 0.000 1.375 72 A CA -0.728 51.323 52.037 0.022 0.000 0.882 72 A CB 0.472 19.517 19.000 0.075 0.000 1.152 72 A HN 0.108 nan 8.150 nan 0.000 0.512 73 K N 0.726 121.129 120.400 0.005 0.000 1.965 73 K HA -0.058 4.261 4.320 -0.000 0.000 0.214 73 K C 1.276 177.873 176.600 -0.004 0.000 1.046 73 K CA 1.907 58.188 56.287 -0.010 0.000 0.944 73 K CB -0.316 32.179 32.500 -0.008 0.000 0.726 73 K HN 0.807 nan 8.250 nan 0.000 0.441 74 T N -1.159 113.406 114.554 0.018 0.000 2.849 74 T HA 0.121 4.471 4.350 -0.000 0.000 0.284 74 T C 0.671 175.410 174.700 0.066 0.000 1.004 74 T CA -0.555 61.551 62.100 0.011 0.000 1.021 74 T CB 1.070 69.941 68.868 0.005 0.000 1.013 74 T HN 0.064 nan 8.240 nan 0.000 0.527 75 N N -0.349 118.370 118.700 0.032 0.000 2.331 75 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 75 N C 1.990 177.724 175.510 0.374 0.000 1.019 75 N CA 0.378 53.523 53.050 0.157 0.000 0.881 75 N CB -0.195 38.346 38.487 0.090 0.000 0.972 75 N HN 0.652 nan 8.380 nan 0.000 0.435 76 R N 1.301 121.992 120.500 0.317 0.000 2.159 76 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 76 R C 1.426 178.077 176.300 0.586 0.000 1.131 76 R CA 1.321 57.750 56.100 0.548 0.000 0.982 76 R CB 0.080 30.630 30.300 0.416 0.000 0.868 76 R HN 0.339 nan 8.270 nan 0.000 0.453 77 E N -0.307 120.130 120.200 0.396 0.000 2.076 77 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 77 E C 1.757 178.602 176.600 0.408 0.000 0.979 77 E CA 0.643 57.259 56.400 0.361 0.000 0.807 77 E CB 0.201 30.020 29.700 0.197 0.000 0.761 77 E HN 0.129 nan 8.360 nan 0.000 0.454 78 K N 0.543 121.172 120.400 0.383 0.000 2.074 78 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 78 K C 1.971 178.882 176.600 0.518 0.000 1.048 78 K CA 1.058 57.643 56.287 0.497 0.000 0.926 78 K CB -0.589 32.148 32.500 0.395 0.000 0.713 78 K HN 0.116 nan 8.250 nan 0.000 0.444 79 F N 0.911 121.025 119.950 0.273 0.000 2.014 79 F HA -0.245 4.282 4.527 -0.001 0.000 0.295 79 F C 2.262 178.183 175.800 0.201 0.000 1.145 79 F CA 1.356 59.447 58.000 0.151 0.000 1.178 79 F CB -0.921 38.127 39.000 0.079 0.000 0.972 79 F HN -0.039 nan 8.300 nan 0.000 0.476 80 Y N -0.120 120.306 120.300 0.209 0.000 2.139 80 Y HA -0.301 4.249 4.550 -0.001 0.000 0.282 80 Y C 2.370 178.298 175.900 0.047 0.000 1.179 80 Y CA 2.013 60.167 58.100 0.091 0.000 1.161 80 Y CB -0.992 37.574 38.460 0.176 0.000 0.970 80 Y HN 0.205 nan 8.280 nan 0.000 0.511 81 L N -1.361 120.052 121.223 0.317 0.000 2.027 81 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 81 L C 2.199 179.151 176.870 0.138 0.000 1.074 81 L CA 1.662 56.664 54.840 0.269 0.000 0.745 81 L CB -1.075 41.224 42.059 0.399 0.000 0.898 81 L HN 0.298 nan 8.230 nan 0.000 0.433 82 Y N 0.656 120.844 120.300 -0.186 0.000 2.165 82 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 82 Y C 2.269 177.982 175.900 -0.311 0.000 1.155 82 Y CA 2.339 60.056 58.100 -0.638 0.000 1.164 82 Y CB -0.531 37.270 38.460 -1.100 0.000 0.978 82 Y HN 0.409 nan 8.280 nan 0.000 0.513 83 N N -0.396 118.173 118.700 -0.218 0.000 2.364 83 N HA -0.150 4.589 4.740 -0.000 0.000 0.183 83 N C 1.529 176.911 175.510 -0.215 0.000 1.022 83 N CA 1.041 53.951 53.050 -0.233 0.000 0.883 83 N CB -0.080 38.271 38.487 -0.227 0.000 0.965 83 N HN 0.543 nan 8.380 nan 0.000 0.438 84 E N 0.624 120.751 120.200 -0.121 0.000 2.102 84 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 84 E C 1.867 178.404 176.600 -0.106 0.000 0.971 84 E CA 0.325 56.682 56.400 -0.070 0.000 0.821 84 E CB 0.165 29.881 29.700 0.028 0.000 0.777 84 E HN 0.293 nan 8.360 nan 0.000 0.460 85 L N 0.845 122.022 121.223 -0.078 0.000 2.131 85 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 85 L C 2.425 179.175 176.870 -0.200 0.000 1.092 85 L CA 0.612 55.455 54.840 0.005 0.000 0.759 85 L CB -0.337 41.858 42.059 0.227 0.000 0.903 85 L HN 0.076 nan 8.230 nan 0.000 0.435 86 S N 0.317 115.717 115.700 -0.499 0.000 2.387 86 S HA -0.178 4.291 4.470 -0.000 0.000 0.230 86 S C 1.962 176.084 174.600 -0.797 0.000 1.035 86 S CA 1.357 58.923 58.200 -1.058 0.000 1.014 86 S CB -0.260 62.172 63.200 -1.282 0.000 0.836 86 S HN 0.318 nan 8.310 nan 0.000 0.466 87 L N 0.840 121.790 121.223 -0.456 0.000 2.109 87 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 87 L C 2.730 179.484 176.870 -0.194 0.000 1.086 87 L CA 1.487 56.157 54.840 -0.284 0.000 0.760 87 L CB -0.682 41.270 42.059 -0.179 0.000 0.910 87 L HN 0.454 nan 8.230 nan 0.000 0.437 88 T N -5.648 108.810 114.554 -0.160 0.000 3.037 88 T HA -0.016 4.334 4.350 -0.000 0.000 0.251 88 T C 1.067 175.709 174.700 -0.097 0.000 1.079 88 T CA 0.101 62.144 62.100 -0.094 0.000 1.067 88 T CB -0.269 68.575 68.868 -0.040 0.000 0.948 88 T HN 0.109 nan 8.240 nan 0.000 0.496 89 T N 2.729 117.201 114.554 -0.138 0.000 2.926 89 T HA 0.054 4.404 4.350 -0.000 0.000 0.307 89 T C 1.316 175.903 174.700 -0.188 0.000 1.059 89 T CA -0.162 61.875 62.100 -0.104 0.000 1.122 89 T CB 0.684 69.483 68.868 -0.114 0.000 0.972 89 T HN 0.532 nan 8.240 nan 0.000 0.545 90 E N 3.387 123.411 120.200 -0.294 0.000 2.478 90 E HA -0.021 4.328 4.350 -0.000 0.000 0.194 90 E C -0.557 175.779 176.600 -0.440 0.000 1.045 90 E CA 0.289 56.446 56.400 -0.405 0.000 0.868 90 E CB -0.009 29.369 29.700 -0.537 0.000 0.885 90 E HN 0.775 nan 8.360 nan 0.000 0.505 91 Y N -0.181 120.120 120.300 0.001 0.000 2.361 91 Y HA 0.229 4.779 4.550 -0.000 0.000 0.332 91 Y C 0.726 176.608 175.900 -0.030 0.000 1.101 91 Y CA -0.863 57.253 58.100 0.027 0.000 1.137 91 Y CB 0.742 39.309 38.460 0.180 0.000 1.207 91 Y HN -0.013 nan 8.280 nan 0.000 0.463 92 Y N 0.992 121.273 120.300 -0.032 0.000 2.703 92 Y HA -0.589 3.961 4.550 -0.000 0.000 0.485 92 Y C 1.452 177.140 175.900 -0.353 0.000 1.040 92 Y CA 2.079 60.036 58.100 -0.239 0.000 3.075 92 Y CB -1.814 36.453 38.460 -0.321 0.000 0.957 92 Y HN 0.669 nan 8.280 nan 0.000 0.576 93 Y N 0.603 120.747 120.300 -0.259 0.000 2.219 93 Y HA -0.215 4.334 4.550 -0.001 0.000 0.283 93 Y C -0.556 175.079 175.900 -0.442 0.000 1.191 93 Y CA 2.255 60.119 58.100 -0.393 0.000 1.199 93 Y CB -1.636 36.620 38.460 -0.340 0.000 0.972 93 Y HN 0.336 nan 8.280 nan 0.000 0.527 94 P HA -0.054 nan 4.420 nan 0.000 0.237 94 P C 0.709 177.847 177.300 -0.269 0.000 1.178 94 P CA 1.254 64.191 63.100 -0.271 0.000 0.766 94 P CB 0.089 31.670 31.700 -0.198 0.000 0.876 95 L N -1.883 119.136 121.223 -0.340 0.000 2.693 95 L HA 0.128 4.468 4.340 -0.000 0.000 0.235 95 L C 2.007 178.696 176.870 -0.301 0.000 1.127 95 L CA 0.027 54.708 54.840 -0.265 0.000 0.914 95 L CB -0.188 41.699 42.059 -0.286 0.000 1.193 95 L HN -0.175 nan 8.230 nan 0.000 0.502 96 Q N 0.620 120.169 119.800 -0.418 0.000 2.047 96 Q HA -0.265 4.074 4.340 -0.000 0.000 0.211 96 Q C 1.966 177.838 176.000 -0.213 0.000 1.005 96 Q CA 1.922 57.494 55.803 -0.385 0.000 0.866 96 Q CB -0.317 28.180 28.738 -0.401 0.000 0.938 96 Q HN 0.365 nan 8.270 nan 0.000 0.414 97 N N -0.618 117.983 118.700 -0.165 0.000 2.036 97 N HA -0.255 4.484 4.740 -0.000 0.000 0.199 97 N C 1.509 177.004 175.510 -0.024 0.000 1.036 97 N CA 2.039 55.045 53.050 -0.073 0.000 0.870 97 N CB -0.485 37.977 38.487 -0.042 0.000 1.055 97 N HN 0.362 nan 8.380 nan 0.000 0.436 98 A N 1.266 124.087 122.820 0.001 0.000 1.877 98 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 98 A C 2.379 179.967 177.584 0.007 0.000 1.186 98 A CA 1.199 53.245 52.037 0.016 0.000 0.620 98 A CB -0.738 18.327 19.000 0.109 0.000 0.822 98 A HN 0.357 nan 8.150 nan 0.000 0.443 99 I N -0.041 120.572 120.570 0.073 0.000 2.567 99 I HA -0.221 3.949 4.170 -0.000 0.000 0.257 99 I C 2.022 178.178 176.117 0.066 0.000 1.184 99 I CA 0.564 61.916 61.300 0.086 0.000 1.451 99 I CB -0.358 37.554 38.000 -0.146 0.000 1.089 99 I HN 0.276 nan 8.210 nan 0.000 0.441 100 I N 0.936 121.505 120.570 -0.001 0.000 2.141 100 I HA -0.208 3.962 4.170 -0.000 0.000 0.236 100 I C 2.488 178.651 176.117 0.077 0.000 1.071 100 I CA 1.578 62.887 61.300 0.015 0.000 1.345 100 I CB -1.236 36.759 38.000 -0.009 0.000 1.066 100 I HN 0.260 nan 8.210 nan 0.000 0.406 101 E N 0.424 120.660 120.200 0.060 0.000 2.065 101 E HA -0.305 4.044 4.350 -0.000 0.000 0.201 101 E C 2.148 178.801 176.600 0.089 0.000 1.016 101 E CA 1.747 58.194 56.400 0.079 0.000 0.818 101 E CB -0.405 29.359 29.700 0.106 0.000 0.749 101 E HN 0.389 nan 8.360 nan 0.000 0.453 102 F N -0.168 119.660 119.950 -0.202 0.000 2.307 102 F HA -0.233 4.294 4.527 -0.001 0.000 0.301 102 F C 1.926 177.723 175.800 -0.005 0.000 1.076 102 F CA 1.171 58.944 58.000 -0.378 0.000 1.383 102 F CB -0.001 38.428 39.000 -0.952 0.000 1.055 102 F HN 0.050 nan 8.300 nan 0.000 0.526 103 Y N 0.427 120.733 120.300 0.010 0.000 2.262 103 Y HA -0.067 4.483 4.550 -0.001 0.000 0.295 103 Y C 2.622 178.466 175.900 -0.092 0.000 1.121 103 Y CA 1.516 59.601 58.100 -0.026 0.000 1.144 103 Y CB -0.563 37.889 38.460 -0.012 0.000 1.043 103 Y HN 0.051 nan 8.280 nan 0.000 0.528 104 T N -1.706 112.844 114.554 -0.008 0.000 3.427 104 T HA -0.083 4.266 4.350 -0.000 0.000 0.256 104 T C 1.075 175.805 174.700 0.051 0.000 1.172 104 T CA 1.219 63.245 62.100 -0.122 0.000 1.018 104 T CB -0.294 68.538 68.868 -0.060 0.000 0.981 104 T HN 0.655 nan 8.240 nan 0.000 0.555 105 E N -1.055 119.138 120.200 -0.012 0.000 2.441 105 E HA 0.111 4.461 4.350 -0.000 0.000 0.207 105 E C 0.354 176.728 176.600 -0.376 0.000 0.803 105 E CA -0.173 56.122 56.400 -0.176 0.000 1.240 105 E CB 0.451 29.991 29.700 -0.268 0.000 1.233 105 E HN 0.618 nan 8.360 nan 0.000 0.590 106 Y N -0.353 119.771 120.300 -0.294 0.000 2.481 106 Y HA 0.074 4.624 4.550 -0.000 0.000 0.247 106 Y C 1.139 176.858 175.900 -0.301 0.000 1.151 106 Y CA -0.170 57.712 58.100 -0.364 0.000 1.238 106 Y CB 0.327 38.405 38.460 -0.636 0.000 1.179 106 Y HN 0.221 nan 8.280 nan 0.000 0.524 107 Y N -1.066 118.975 120.300 -0.432 0.000 2.639 107 Y HA 0.043 4.592 4.550 -0.001 0.000 0.297 107 Y C 1.643 177.389 175.900 -0.256 0.000 1.151 107 Y CA -0.164 57.628 58.100 -0.513 0.000 1.335 107 Y CB -0.565 37.409 38.460 -0.810 0.000 0.994 107 Y HN -0.183 nan 8.280 nan 0.000 0.548 108 K N 1.522 121.607 120.400 -0.525 0.000 1.997 108 K HA -0.002 4.318 4.320 -0.000 0.000 0.212 108 K C 0.688 177.144 176.600 -0.240 0.000 1.033 108 K CA 1.490 57.480 56.287 -0.495 0.000 0.950 108 K CB -0.916 31.323 32.500 -0.434 0.000 0.751 108 K HN 0.392 nan 8.250 nan 0.000 0.444 109 T N 1.024 115.490 114.554 -0.147 0.000 2.761 109 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 109 T C 0.794 175.472 174.700 -0.036 0.000 0.968 109 T CA 0.330 62.394 62.100 -0.060 0.000 1.235 109 T CB -0.385 68.494 68.868 0.019 0.000 0.925 109 T HN 0.394 nan 8.240 nan 0.000 0.545 110 N N 3.756 122.429 118.700 -0.045 0.000 2.165 110 N HA -0.333 4.407 4.740 -0.000 0.000 0.198 110 N C 1.738 177.249 175.510 0.003 0.000 0.999 110 N CA 2.354 55.391 53.050 -0.022 0.000 0.893 110 N CB -0.743 37.733 38.487 -0.018 0.000 1.025 110 N HN 0.646 nan 8.380 nan 0.000 0.456 111 S N -0.543 115.163 115.700 0.009 0.000 2.392 111 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 111 S C 1.868 176.485 174.600 0.029 0.000 1.041 111 S CA 1.790 60.003 58.200 0.022 0.000 1.100 111 S CB -0.520 62.695 63.200 0.026 0.000 1.029 111 S HN 0.396 nan 8.310 nan 0.000 0.424 112 I N 2.266 122.850 120.570 0.024 0.000 2.226 112 I HA -0.129 4.040 4.170 -0.000 0.000 0.245 112 I C 2.354 178.503 176.117 0.053 0.000 1.100 112 I CA 1.534 62.848 61.300 0.023 0.000 1.374 112 I CB -2.178 35.781 38.000 -0.069 0.000 1.057 112 I HN 0.434 nan 8.210 nan 0.000 0.413 113 N N 1.083 119.800 118.700 0.028 0.000 2.322 113 N HA -0.231 4.509 4.740 -0.000 0.000 0.189 113 N C 1.693 177.260 175.510 0.095 0.000 1.012 113 N CA 1.312 54.390 53.050 0.046 0.000 0.880 113 N CB 0.053 38.542 38.487 0.004 0.000 0.967 113 N HN 0.437 nan 8.380 nan 0.000 0.439 114 E N -0.081 120.163 120.200 0.074 0.000 2.028 114 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 114 E C 1.786 178.441 176.600 0.093 0.000 0.984 114 E CA 0.911 57.357 56.400 0.076 0.000 0.800 114 E CB -0.017 29.716 29.700 0.055 0.000 0.758 114 E HN 0.364 nan 8.360 nan 0.000 0.448 115 K N 0.249 120.705 120.400 0.093 0.000 2.103 115 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 115 K C 2.189 178.864 176.600 0.126 0.000 1.048 115 K CA 1.130 57.475 56.287 0.096 0.000 0.930 115 K CB -0.073 32.481 32.500 0.090 0.000 0.716 115 K HN 0.128 nan 8.250 nan 0.000 0.444 116 M N 1.328 121.034 119.600 0.177 0.000 2.106 116 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 116 M C 1.603 178.023 176.300 0.200 0.000 1.068 116 M CA 1.560 57.007 55.300 0.244 0.000 1.100 116 M CB -1.269 31.566 32.600 0.391 0.000 1.351 116 M HN 0.159 nan 8.290 nan 0.000 0.404 117 N N 0.653 119.458 118.700 0.175 0.000 2.036 117 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 117 N C 1.701 177.278 175.510 0.112 0.000 1.037 117 N CA 1.432 54.566 53.050 0.140 0.000 0.855 117 N CB -0.604 37.950 38.487 0.111 0.000 1.033 117 N HN 0.444 nan 8.380 nan 0.000 0.423 118 K N 1.094 121.551 120.400 0.096 0.000 1.991 118 K HA -0.055 4.264 4.320 -0.000 0.000 0.212 118 K C 2.218 178.869 176.600 0.085 0.000 1.049 118 K CA 0.958 57.292 56.287 0.079 0.000 0.932 118 K CB -0.248 32.291 32.500 0.065 0.000 0.717 118 K HN 0.065 nan 8.250 nan 0.000 0.441 119 L N 0.742 122.019 121.223 0.089 0.000 2.043 119 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 119 L C 2.643 179.584 176.870 0.119 0.000 1.075 119 L CA 1.680 56.571 54.840 0.086 0.000 0.752 119 L CB -0.487 41.618 42.059 0.077 0.000 0.891 119 L HN 0.430 nan 8.230 nan 0.000 0.432 120 E N 0.105 120.391 120.200 0.142 0.000 2.150 120 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 120 E C 1.812 178.526 176.600 0.190 0.000 0.985 120 E CA 0.890 57.411 56.400 0.201 0.000 0.814 120 E CB 0.164 29.959 29.700 0.159 0.000 0.752 120 E HN 0.471 nan 8.360 nan 0.000 0.466 121 N N 0.450 119.223 118.700 0.122 0.000 2.354 121 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 121 N C 1.429 176.991 175.510 0.086 0.000 1.021 121 N CA 0.570 53.670 53.050 0.084 0.000 0.887 121 N CB 0.083 38.606 38.487 0.060 0.000 0.974 121 N HN 0.096 nan 8.380 nan 0.000 0.437 122 K N 0.791 121.253 120.400 0.104 0.000 1.991 122 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 122 K C 1.976 178.653 176.600 0.129 0.000 1.045 122 K CA 0.713 57.057 56.287 0.095 0.000 0.937 122 K CB -1.024 31.525 32.500 0.082 0.000 0.720 122 K HN 0.278 nan 8.250 nan 0.000 0.438 123 Y N 1.766 122.067 120.300 0.001 0.000 2.298 123 Y HA -0.175 4.375 4.550 -0.001 0.000 0.287 123 Y C 1.693 177.683 175.900 0.149 0.000 1.164 123 Y CA 1.219 59.322 58.100 0.004 0.000 1.229 123 Y CB -0.133 38.231 38.460 -0.159 0.000 0.977 123 Y HN -0.052 nan 8.280 nan 0.000 0.538 124 I N -0.137 120.392 120.570 -0.068 0.000 2.852 124 I HA -0.107 4.062 4.170 -0.000 0.000 0.264 124 I C 1.774 177.949 176.117 0.096 0.000 1.179 124 I CA 1.115 62.367 61.300 -0.080 0.000 1.480 124 I CB -0.865 37.093 38.000 -0.070 0.000 1.111 124 I HN 0.210 nan 8.210 nan 0.000 0.441 125 D N 1.724 122.173 120.400 0.081 0.000 2.178 125 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 125 D C 2.172 178.521 176.300 0.082 0.000 0.974 125 D CA 1.192 55.267 54.000 0.124 0.000 0.841 125 D CB 0.317 41.175 40.800 0.097 0.000 0.953 125 D HN 0.225 nan 8.370 nan 0.000 0.478 126 A N -0.863 121.918 122.820 -0.065 0.000 2.024 126 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 126 A C 1.840 179.183 177.584 -0.401 0.000 1.164 126 A CA 1.121 52.981 52.037 -0.294 0.000 0.643 126 A CB -0.830 17.767 19.000 -0.671 0.000 0.806 126 A HN 0.351 nan 8.150 nan 0.000 0.451 127 Y N -2.012 118.185 120.300 -0.173 0.000 2.347 127 Y HA -0.024 4.526 4.550 -0.000 0.000 0.294 127 Y C 2.420 178.405 175.900 0.141 0.000 1.117 127 Y CA 1.282 59.329 58.100 -0.089 0.000 1.184 127 Y CB -0.591 37.926 38.460 0.096 0.000 1.047 127 Y HN 0.566 nan 8.280 nan 0.000 0.546 128 H N -0.136 119.101 119.070 0.278 0.000 2.353 128 H HA -0.143 4.413 4.556 -0.001 0.000 0.300 128 H C 2.119 177.569 175.328 0.203 0.000 1.090 128 H CA 1.949 58.160 56.048 0.272 0.000 1.327 128 H CB -0.434 29.425 29.762 0.163 0.000 1.383 128 H HN 0.066 nan 8.280 nan 0.000 0.508 129 V N 0.672 120.629 119.914 0.072 0.000 2.231 129 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 129 V C 2.684 178.784 176.094 0.011 0.000 1.054 129 V CA 2.197 64.491 62.300 -0.010 0.000 1.015 129 V CB -0.685 31.150 31.823 0.020 0.000 0.638 129 V HN 0.418 nan 8.190 nan 0.000 0.444 130 I N -0.997 119.579 120.570 0.010 0.000 2.118 130 I HA -0.280 3.889 4.170 -0.000 0.000 0.241 130 I C 2.360 178.579 176.117 0.171 0.000 1.070 130 I CA 1.959 63.278 61.300 0.032 0.000 1.327 130 I CB -0.479 37.459 38.000 -0.104 0.000 1.034 130 I HN 0.202 nan 8.210 nan 0.000 0.405 131 F N 0.960 121.056 119.950 0.243 0.000 2.134 131 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 131 F C 2.535 178.514 175.800 0.299 0.000 1.097 131 F CA 1.519 59.676 58.000 0.261 0.000 1.264 131 F CB -0.773 38.255 39.000 0.048 0.000 1.001 131 F HN -0.031 nan 8.300 nan 0.000 0.479 132 K N 0.403 120.932 120.400 0.215 0.000 1.973 132 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 132 K C 2.111 178.766 176.600 0.091 0.000 1.047 132 K CA 1.661 57.979 56.287 0.051 0.000 0.937 132 K CB -0.133 32.232 32.500 -0.226 0.000 0.721 132 K HN 0.047 nan 8.250 nan 0.000 0.440 133 E N -0.071 120.163 120.200 0.055 0.000 2.086 133 E HA -0.201 4.148 4.350 -0.000 0.000 0.200 133 E C 2.069 178.660 176.600 -0.015 0.000 1.012 133 E CA 1.528 57.937 56.400 0.014 0.000 0.812 133 E CB -0.650 29.053 29.700 0.005 0.000 0.743 133 E HN 0.606 nan 8.360 nan 0.000 0.453 134 G N 1.849 110.686 108.800 0.062 0.000 2.469 134 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 134 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 134 G C 1.572 176.215 174.900 -0.428 0.000 1.150 134 G CA 0.906 45.806 45.100 -0.332 0.000 0.763 134 G HN 0.169 nan 8.290 nan 0.000 0.561 135 N N 0.231 118.958 118.700 0.046 0.000 2.109 135 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 135 N C 2.088 177.581 175.510 -0.029 0.000 1.034 135 N CA 0.514 53.603 53.050 0.064 0.000 0.846 135 N CB -0.519 38.078 38.487 0.182 0.000 1.010 135 N HN 0.272 nan 8.380 nan 0.000 0.425 136 L N 0.857 122.074 121.223 -0.011 0.000 2.651 136 L HA -0.113 4.227 4.340 -0.000 0.000 0.236 136 L C 0.866 177.697 176.870 -0.065 0.000 1.173 136 L CA 0.914 55.737 54.840 -0.028 0.000 0.843 136 L CB -0.078 41.971 42.059 -0.017 0.000 0.964 136 L HN 0.129 nan 8.230 nan 0.000 0.454 137 N N -0.773 117.855 118.700 -0.120 0.000 2.143 137 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 137 N C 0.847 176.251 175.510 -0.177 0.000 1.264 137 N CA 0.677 53.639 53.050 -0.146 0.000 0.897 137 N CB 0.916 39.299 38.487 -0.173 0.000 1.092 137 N HN 0.117 nan 8.380 nan 0.000 0.516 138 G N 0.731 109.423 108.800 -0.180 0.000 2.143 138 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 138 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 138 G C 0.716 175.474 174.900 -0.237 0.000 0.991 138 G CA 0.639 45.643 45.100 -0.160 0.000 0.689 138 G HN 0.512 nan 8.290 nan 0.000 0.522 139 E N -1.743 118.172 120.200 -0.475 0.000 2.170 139 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 139 E C 1.033 177.393 176.600 -0.400 0.000 0.981 139 E CA 1.299 57.325 56.400 -0.623 0.000 0.830 139 E CB 0.139 29.111 29.700 -1.213 0.000 0.775 139 E HN 0.861 nan 8.360 nan 0.000 0.470 140 W N -1.562 119.746 121.300 0.015 0.000 2.923 140 W HA 0.488 5.147 4.660 -0.001 0.000 0.373 140 W C -0.960 175.558 176.519 -0.003 0.000 1.205 140 W CA -1.134 56.211 57.345 0.000 0.000 1.180 140 W CB 0.629 30.088 29.460 -0.001 0.000 1.477 140 W HN -0.378 nan 8.180 nan 0.000 0.581 141 S N 1.253 117.142 115.700 0.314 0.000 2.395 141 S HA 0.570 5.040 4.470 -0.000 0.000 0.207 141 S C -1.186 173.488 174.600 0.123 0.000 1.454 141 S CA -0.452 57.857 58.200 0.181 0.000 1.211 141 S CB -0.694 62.559 63.200 0.088 0.000 1.093 141 S HN 0.411 nan 8.310 nan 0.000 0.472 142 I N 4.673 125.327 120.570 0.139 0.000 2.331 142 I HA 0.322 4.491 4.170 -0.000 0.000 0.292 142 I C 1.172 177.297 176.117 0.012 0.000 0.998 142 I CA -0.488 60.811 61.300 -0.001 0.000 1.267 142 I CB 1.372 39.310 38.000 -0.104 0.000 1.386 142 I HN 0.623 nan 8.210 nan 0.000 0.476 143 N N 3.152 121.841 118.700 -0.019 0.000 2.124 143 N HA -0.108 4.631 4.740 -0.000 0.000 0.188 143 N C 0.296 175.805 175.510 -0.003 0.000 1.045 143 N CA 0.655 53.702 53.050 -0.004 0.000 0.846 143 N CB 0.181 38.660 38.487 -0.015 0.000 1.020 143 N HN 0.562 nan 8.380 nan 0.000 0.432 144 D N 0.959 121.340 120.400 -0.033 0.000 2.494 144 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 144 D C 0.767 177.040 176.300 -0.044 0.000 1.153 144 D CA -0.165 53.819 54.000 -0.027 0.000 0.954 144 D CB 0.935 41.710 40.800 -0.042 0.000 1.034 144 D HN -0.103 nan 8.370 nan 0.000 0.518 145 V N 3.636 123.567 119.914 0.029 0.000 2.515 145 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 145 V C 1.777 177.927 176.094 0.094 0.000 1.058 145 V CA 1.380 63.729 62.300 0.082 0.000 1.064 145 V CB -0.473 31.522 31.823 0.288 0.000 0.675 145 V HN 0.452 nan 8.190 nan 0.000 0.461 146 N N 0.834 119.555 118.700 0.034 0.000 2.244 146 N HA -0.068 4.671 4.740 -0.000 0.000 0.183 146 N C 1.791 177.270 175.510 -0.052 0.000 1.016 146 N CA 1.383 54.401 53.050 -0.053 0.000 0.866 146 N CB -0.420 38.009 38.487 -0.097 0.000 0.980 146 N HN 0.494 nan 8.380 nan 0.000 0.430 147 A N 0.294 123.077 122.820 -0.061 0.000 1.872 147 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 147 A C 2.295 179.817 177.584 -0.103 0.000 1.187 147 A CA 1.030 53.026 52.037 -0.070 0.000 0.614 147 A CB -0.770 18.191 19.000 -0.064 0.000 0.826 147 A HN 0.084 nan 8.150 nan 0.000 0.442 148 V N 0.231 120.030 119.914 -0.191 0.000 2.343 148 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 148 V C 2.781 178.699 176.094 -0.294 0.000 1.051 148 V CA 2.294 64.409 62.300 -0.309 0.000 1.036 148 V CB -0.903 30.517 31.823 -0.673 0.000 0.654 148 V HN 0.547 nan 8.190 nan 0.000 0.451 149 S N -0.442 115.146 115.700 -0.186 0.000 2.359 149 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 149 S C 2.029 176.589 174.600 -0.067 0.000 1.035 149 S CA 2.091 60.364 58.200 0.122 0.000 1.018 149 S CB -0.312 63.057 63.200 0.282 0.000 0.876 149 S HN 0.620 nan 8.310 nan 0.000 0.448 150 K N 0.863 121.212 120.400 -0.084 0.000 2.103 150 K HA 0.067 4.386 4.320 -0.000 0.000 0.204 150 K C 1.989 178.513 176.600 -0.128 0.000 1.052 150 K CA 0.948 57.167 56.287 -0.114 0.000 0.945 150 K CB -0.194 32.268 32.500 -0.064 0.000 0.722 150 K HN 0.300 nan 8.250 nan 0.000 0.443 151 I N 0.991 121.508 120.570 -0.087 0.000 2.315 151 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 151 I C 2.462 178.506 176.117 -0.122 0.000 1.117 151 I CA 1.040 62.316 61.300 -0.040 0.000 1.404 151 I CB -0.370 37.665 38.000 0.059 0.000 1.071 151 I HN 0.250 nan 8.210 nan 0.000 0.419 152 A N 1.017 123.693 122.820 -0.239 0.000 1.835 152 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 152 A C 2.608 179.845 177.584 -0.577 0.000 1.199 152 A CA 1.901 53.668 52.037 -0.450 0.000 0.615 152 A CB -1.110 17.692 19.000 -0.330 0.000 0.838 152 A HN 0.393 nan 8.150 nan 0.000 0.444 153 A N 0.162 122.451 122.820 -0.884 0.000 1.940 153 A HA -0.321 3.998 4.320 -0.000 0.000 0.221 153 A C 1.917 179.429 177.584 -0.121 0.000 1.190 153 A CA 2.279 53.948 52.037 -0.612 0.000 0.647 153 A CB -1.087 17.506 19.000 -0.678 0.000 0.821 153 A HN 0.758 nan 8.150 nan 0.000 0.457 154 N N -0.498 118.137 118.700 -0.108 0.000 2.171 154 N HA 0.064 4.804 4.740 -0.000 0.000 0.184 154 N C 2.021 177.517 175.510 -0.023 0.000 1.021 154 N CA 0.936 53.998 53.050 0.020 0.000 0.854 154 N CB -0.261 38.236 38.487 0.016 0.000 0.994 154 N HN 0.493 nan 8.380 nan 0.000 0.426 155 A N 0.838 123.590 122.820 -0.113 0.000 1.883 155 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 155 A C 2.368 179.733 177.584 -0.364 0.000 1.186 155 A CA 1.243 53.154 52.037 -0.210 0.000 0.624 155 A CB -0.860 18.003 19.000 -0.229 0.000 0.822 155 A HN 0.097 nan 8.150 nan 0.000 0.444 156 V N 1.062 120.760 119.914 -0.360 0.000 2.295 156 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 156 V C 2.516 178.555 176.094 -0.091 0.000 1.049 156 V CA 2.178 64.297 62.300 -0.301 0.000 1.024 156 V CB -1.008 30.763 31.823 -0.088 0.000 0.648 156 V HN 0.695 nan 8.190 nan 0.000 0.447 157 N N 0.946 119.709 118.700 0.105 0.000 2.205 157 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 157 N C 1.837 177.336 175.510 -0.020 0.000 1.015 157 N CA 1.715 54.886 53.050 0.202 0.000 0.862 157 N CB -0.406 38.230 38.487 0.248 0.000 0.986 157 N HN 0.480 nan 8.380 nan 0.000 0.429 158 G N 1.135 109.925 108.800 -0.015 0.000 2.404 158 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 158 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 158 G C 1.580 176.505 174.900 0.041 0.000 1.174 158 G CA 0.505 45.653 45.100 0.080 0.000 0.780 158 G HN 0.284 nan 8.290 nan 0.000 0.537 159 I N 1.008 121.527 120.570 -0.085 0.000 2.286 159 I HA -0.121 4.048 4.170 -0.000 0.000 0.248 159 I C 2.856 178.921 176.117 -0.086 0.000 1.115 159 I CA 0.814 62.054 61.300 -0.099 0.000 1.392 159 I CB -1.102 36.767 38.000 -0.219 0.000 1.065 159 I HN 0.039 nan 8.210 nan 0.000 0.418 160 V N 1.185 121.020 119.914 -0.131 0.000 2.283 160 V HA -0.200 3.919 4.120 -0.000 0.000 0.243 160 V C 2.426 178.436 176.094 -0.141 0.000 1.039 160 V CA 2.394 64.606 62.300 -0.146 0.000 1.016 160 V CB -1.150 30.553 31.823 -0.201 0.000 0.650 160 V HN 0.555 nan 8.190 nan 0.000 0.449 161 T N -3.213 111.187 114.554 -0.256 0.000 3.129 161 T HA 0.142 4.491 4.350 -0.000 0.000 0.251 161 T C 0.938 175.363 174.700 -0.458 0.000 1.117 161 T CA 0.463 62.330 62.100 -0.390 0.000 1.034 161 T CB -0.413 68.144 68.868 -0.518 0.000 0.968 161 T HN 0.411 nan 8.240 nan 0.000 0.526 162 F N 0.803 120.755 119.950 0.003 0.000 2.688 162 F HA 0.319 4.846 4.527 -0.000 0.000 0.310 162 F C 1.342 177.147 175.800 0.009 0.000 1.098 162 F CA -0.697 57.306 58.000 0.005 0.000 1.228 162 F CB 0.955 39.947 39.000 -0.014 0.000 1.042 162 F HN 0.108 nan 8.300 nan 0.000 0.557 163 T N -2.907 111.721 114.554 0.124 0.000 3.111 163 T HA 0.000 4.350 4.350 -0.000 0.000 0.284 163 T C 0.176 174.913 174.700 0.061 0.000 0.983 163 T CA -0.075 62.070 62.100 0.076 0.000 0.900 163 T CB -0.440 68.452 68.868 0.040 0.000 1.132 163 T HN 0.078 nan 8.240 nan 0.000 0.531 164 H N 2.854 121.907 119.070 -0.028 0.000 3.563 164 H HA 0.182 4.738 4.556 -0.000 0.000 0.219 164 H C 0.905 176.221 175.328 -0.020 0.000 1.771 164 H CA 0.321 56.343 56.048 -0.044 0.000 1.458 164 H CB -0.294 29.427 29.762 -0.069 0.000 1.796 164 H HN 0.574 nan 8.280 nan 0.000 0.652 165 E N 0.542 120.650 120.200 -0.154 0.000 3.777 165 E HA 0.006 4.356 4.350 -0.000 0.000 0.247 165 E C 0.558 177.087 176.600 -0.117 0.000 1.256 165 E CA -0.499 55.811 56.400 -0.149 0.000 1.786 165 E CB 0.013 29.683 29.700 -0.049 0.000 1.722 165 E HN 0.372 nan 8.360 nan 0.000 0.810 166 Q N 2.349 122.111 119.800 -0.065 0.000 2.394 166 Q HA 0.146 4.486 4.340 -0.000 0.000 0.166 166 Q C -0.023 175.949 176.000 -0.045 0.000 1.037 166 Q CA -0.394 55.381 55.803 -0.047 0.000 1.023 166 Q CB -0.622 28.102 28.738 -0.023 0.000 2.067 166 Q HN 0.172 nan 8.270 nan 0.000 0.502 167 N N -0.076 118.607 118.700 -0.028 0.000 2.365 167 N HA -0.103 4.636 4.740 -0.000 0.000 0.265 167 N C 0.906 176.405 175.510 -0.018 0.000 1.288 167 N CA -0.243 52.794 53.050 -0.022 0.000 0.869 167 N CB 0.300 38.780 38.487 -0.012 0.000 1.071 167 N HN 0.503 nan 8.380 nan 0.000 0.480 168 I N 4.643 125.200 120.570 -0.021 0.000 2.335 168 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 168 I C 1.492 177.604 176.117 -0.009 0.000 1.129 168 I CA 1.346 62.636 61.300 -0.018 0.000 1.402 168 I CB -0.341 37.648 38.000 -0.020 0.000 1.069 168 I HN 0.655 nan 8.210 nan 0.000 0.424 169 N N 0.523 119.221 118.700 -0.004 0.000 2.188 169 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 169 N C 1.772 177.288 175.510 0.010 0.000 1.018 169 N CA 1.063 54.116 53.050 0.004 0.000 0.858 169 N CB -0.337 38.153 38.487 0.005 0.000 0.989 169 N HN 0.404 nan 8.380 nan 0.000 0.426 170 E N 1.168 121.373 120.200 0.008 0.000 2.072 170 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 170 E C 2.062 178.672 176.600 0.017 0.000 0.985 170 E CA 0.620 57.028 56.400 0.014 0.000 0.801 170 E CB -0.046 29.661 29.700 0.010 0.000 0.750 170 E HN 0.322 nan 8.360 nan 0.000 0.452 171 R N 0.332 120.835 120.500 0.006 0.000 2.070 171 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 171 R C 2.577 178.880 176.300 0.005 0.000 1.138 171 R CA 1.328 57.428 56.100 0.000 0.000 0.936 171 R CB -0.443 29.847 30.300 -0.016 0.000 0.839 171 R HN 0.142 nan 8.270 nan 0.000 0.429 172 I N 0.902 121.474 120.570 0.003 0.000 2.335 172 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 172 I C 2.547 178.690 176.117 0.044 0.000 1.129 172 I CA 1.258 62.566 61.300 0.014 0.000 1.402 172 I CB -0.203 37.804 38.000 0.012 0.000 1.069 172 I HN 0.195 nan 8.210 nan 0.000 0.424 173 K N 1.193 121.620 120.400 0.044 0.000 2.001 173 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 173 K C 2.206 178.856 176.600 0.082 0.000 1.048 173 K CA 1.334 57.658 56.287 0.061 0.000 0.932 173 K CB -0.082 32.447 32.500 0.048 0.000 0.715 173 K HN 0.241 nan 8.250 nan 0.000 0.437 174 L N 0.587 121.853 121.223 0.071 0.000 2.042 174 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 174 L C 2.735 179.682 176.870 0.129 0.000 1.076 174 L CA 1.124 56.018 54.840 0.090 0.000 0.749 174 L CB -0.363 41.734 42.059 0.064 0.000 0.893 174 L HN 0.319 nan 8.230 nan 0.000 0.432 175 M N 0.423 120.080 119.600 0.095 0.000 2.080 175 M HA -0.248 4.231 4.480 -0.000 0.000 0.260 175 M C 1.787 178.206 176.300 0.198 0.000 1.068 175 M CA 2.025 57.393 55.300 0.113 0.000 1.109 175 M CB -0.649 31.966 32.600 0.026 0.000 1.342 175 M HN 0.167 nan 8.290 nan 0.000 0.405 176 N N -0.710 118.102 118.700 0.187 0.000 2.120 176 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 176 N C 1.672 177.351 175.510 0.281 0.000 1.024 176 N CA 0.999 54.215 53.050 0.277 0.000 0.852 176 N CB -0.133 38.496 38.487 0.236 0.000 1.003 176 N HN 0.164 nan 8.380 nan 0.000 0.424 177 K N 0.863 121.391 120.400 0.213 0.000 2.057 177 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 177 K C 1.788 178.497 176.600 0.181 0.000 1.049 177 K CA 1.031 57.429 56.287 0.186 0.000 0.931 177 K CB -0.608 31.982 32.500 0.151 0.000 0.714 177 K HN 0.174 nan 8.250 nan 0.000 0.440 178 F N 1.709 121.717 119.950 0.097 0.000 2.046 178 F HA -0.242 4.284 4.527 -0.001 0.000 0.297 178 F C 2.197 178.073 175.800 0.127 0.000 1.123 178 F CA 2.099 60.157 58.000 0.097 0.000 1.199 178 F CB -0.707 38.320 39.000 0.045 0.000 0.972 178 F HN -0.024 nan 8.300 nan 0.000 0.474 179 S N 0.301 115.990 115.700 -0.018 0.000 2.389 179 S HA -0.367 4.103 4.470 -0.000 0.000 0.231 179 S C 1.977 176.438 174.600 -0.233 0.000 1.052 179 S CA 1.717 59.801 58.200 -0.193 0.000 1.053 179 S CB -0.731 62.228 63.200 -0.402 0.000 0.886 179 S HN 0.645 nan 8.310 nan 0.000 0.456 180 Q N 0.779 120.537 119.800 -0.068 0.000 1.941 180 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 180 Q C 2.212 178.223 176.000 0.018 0.000 0.982 180 Q CA 1.557 57.420 55.803 0.099 0.000 0.839 180 Q CB -0.323 28.567 28.738 0.253 0.000 0.904 180 Q HN 0.530 nan 8.270 nan 0.000 0.427 181 I N 0.465 121.028 120.570 -0.012 0.000 2.185 181 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 181 I C 2.350 178.398 176.117 -0.114 0.000 1.088 181 I CA 1.451 62.725 61.300 -0.043 0.000 1.347 181 I CB -0.476 37.510 38.000 -0.023 0.000 1.041 181 I HN 0.277 nan 8.210 nan 0.000 0.415 182 F N 1.465 121.180 119.950 -0.392 0.000 2.051 182 F HA -0.201 4.325 4.527 -0.001 0.000 0.296 182 F C 2.328 177.963 175.800 -0.276 0.000 1.122 182 F CA 1.707 59.467 58.000 -0.400 0.000 1.201 182 F CB -0.273 38.342 39.000 -0.641 0.000 0.978 182 F HN -0.144 nan 8.300 nan 0.000 0.472 183 L N 0.124 121.293 121.223 -0.090 0.000 2.131 183 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 183 L C 2.156 178.963 176.870 -0.105 0.000 1.092 183 L CA 1.557 56.298 54.840 -0.164 0.000 0.759 183 L CB -0.818 41.225 42.059 -0.026 0.000 0.903 183 L HN 0.332 nan 8.230 nan 0.000 0.435 184 N N 0.085 118.747 118.700 -0.063 0.000 2.571 184 N HA -0.101 4.639 4.740 -0.000 0.000 0.189 184 N C 1.548 176.997 175.510 -0.101 0.000 1.154 184 N CA 0.743 53.774 53.050 -0.032 0.000 0.907 184 N CB 0.259 38.748 38.487 0.003 0.000 0.977 184 N HN 0.331 nan 8.380 nan 0.000 0.449 185 G N 0.060 108.727 108.800 -0.221 0.000 2.762 185 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 185 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 185 G C 1.352 176.064 174.900 -0.313 0.000 1.134 185 G CA -0.246 44.688 45.100 -0.276 0.000 0.781 185 G HN 0.196 nan 8.290 nan 0.000 0.528 186 L N 0.804 121.808 121.223 -0.366 0.000 2.633 186 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 186 L C 0.616 177.411 176.870 -0.124 0.000 1.163 186 L CA 0.306 54.947 54.840 -0.331 0.000 0.859 186 L CB -0.333 41.459 42.059 -0.445 0.000 0.973 186 L HN 0.104 nan 8.230 nan 0.000 0.451 187 S N 0.000 115.655 115.700 -0.074 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 187 S CB 0.000 63.239 63.200 0.065 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517