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 1jup_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW 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 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.065 53.050 0.025 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 L N 3.330 124.582 121.223 0.048 0.000 2.189 3 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 3 L C 2.281 179.195 176.870 0.073 0.000 1.097 3 L CA 1.707 56.589 54.840 0.069 0.000 0.764 3 L CB -0.287 41.828 42.059 0.094 0.000 0.900 3 L HN 0.238 nan 8.230 nan 0.000 0.436 4 K N -0.767 119.638 120.400 0.009 0.000 2.057 4 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 4 K C 1.616 178.239 176.600 0.038 0.000 1.050 4 K CA 1.594 57.818 56.287 -0.105 0.000 0.935 4 K CB -0.117 32.144 32.500 -0.399 0.000 0.715 4 K HN 0.348 nan 8.250 nan 0.000 0.439 5 D N 1.086 121.499 120.400 0.023 0.000 2.084 5 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 5 D C 1.836 178.154 176.300 0.030 0.000 0.990 5 D CA 1.132 55.151 54.000 0.032 0.000 0.826 5 D CB -0.115 40.698 40.800 0.022 0.000 0.971 5 D HN 0.228 nan 8.370 nan 0.000 0.453 6 K N 0.506 120.925 120.400 0.030 0.000 2.059 6 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 6 K C 2.354 178.964 176.600 0.016 0.000 1.050 6 K CA 1.062 57.363 56.287 0.022 0.000 0.927 6 K CB -0.215 32.302 32.500 0.028 0.000 0.714 6 K HN 0.130 nan 8.250 nan 0.000 0.447 7 I N 1.031 121.625 120.570 0.040 0.000 2.118 7 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 7 I C 2.321 178.405 176.117 -0.055 0.000 1.070 7 I CA 1.365 62.676 61.300 0.018 0.000 1.327 7 I CB -0.465 37.600 38.000 0.108 0.000 1.034 7 I HN 0.233 nan 8.210 nan 0.000 0.405 8 L N 0.596 121.791 121.223 -0.047 0.000 2.042 8 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 8 L C 2.722 179.566 176.870 -0.042 0.000 1.076 8 L CA 1.759 56.554 54.840 -0.075 0.000 0.749 8 L CB -1.274 40.772 42.059 -0.022 0.000 0.893 8 L HN 0.365 nan 8.230 nan 0.000 0.432 9 G N -0.419 108.369 108.800 -0.021 0.000 2.453 9 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 9 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 9 G C 1.593 176.472 174.900 -0.036 0.000 1.201 9 G CA 0.896 45.986 45.100 -0.015 0.000 0.784 9 G HN 0.170 nan 8.290 nan 0.000 0.545 10 V N 1.679 121.563 119.914 -0.050 0.000 2.392 10 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 10 V C 3.332 179.342 176.094 -0.139 0.000 1.059 10 V CA 2.195 64.449 62.300 -0.075 0.000 1.051 10 V CB -0.858 30.924 31.823 -0.069 0.000 0.658 10 V HN 0.516 nan 8.190 nan 0.000 0.455 11 A N -0.300 122.410 122.820 -0.184 0.000 1.858 11 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 11 A C 2.332 179.752 177.584 -0.273 0.000 1.190 11 A CA 2.173 53.986 52.037 -0.374 0.000 0.617 11 A CB -0.572 18.238 19.000 -0.316 0.000 0.827 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 K N -0.545 119.843 120.400 -0.020 0.000 2.089 12 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 12 K C 1.854 178.500 176.600 0.076 0.000 1.048 12 K CA 1.859 58.218 56.287 0.121 0.000 0.926 12 K CB -0.121 32.421 32.500 0.070 0.000 0.714 12 K HN 0.461 nan 8.250 nan 0.000 0.448 13 E N 0.786 120.981 120.200 -0.009 0.000 2.006 13 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 13 E C 2.111 178.694 176.600 -0.028 0.000 0.993 13 E CA 0.715 57.107 56.400 -0.014 0.000 0.808 13 E CB -0.588 29.093 29.700 -0.031 0.000 0.764 13 E HN 0.182 nan 8.360 nan 0.000 0.449 14 L N 0.555 121.708 121.223 -0.117 0.000 2.085 14 L HA -0.220 4.120 4.340 -0.000 0.000 0.218 14 L C 2.389 179.215 176.870 -0.074 0.000 1.080 14 L CA 1.654 56.399 54.840 -0.159 0.000 0.776 14 L CB -1.064 40.807 42.059 -0.313 0.000 0.891 14 L HN 0.127 nan 8.230 nan 0.000 0.437 15 F N -1.249 118.720 119.950 0.032 0.000 2.084 15 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 15 F C 2.448 178.265 175.800 0.029 0.000 1.111 15 F CA 0.754 58.785 58.000 0.053 0.000 1.224 15 F CB -0.335 38.754 39.000 0.147 0.000 0.991 15 F HN -0.031 nan 8.300 nan 0.000 0.471 16 I N 0.465 121.162 120.570 0.212 0.000 2.185 16 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 16 I C 2.366 178.516 176.117 0.054 0.000 1.088 16 I CA 1.658 63.009 61.300 0.085 0.000 1.347 16 I CB -0.408 37.608 38.000 0.027 0.000 1.041 16 I HN 0.104 nan 8.210 nan 0.000 0.415 17 K N 0.939 121.366 120.400 0.046 0.000 2.186 17 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 17 K C 1.297 177.913 176.600 0.026 0.000 1.052 17 K CA 1.350 57.651 56.287 0.022 0.000 0.965 17 K CB 0.150 32.652 32.500 0.003 0.000 0.746 17 K HN 0.227 nan 8.250 nan 0.000 0.457 18 N N -0.387 118.340 118.700 0.045 0.000 2.159 18 N HA 0.203 4.943 4.740 -0.000 0.000 0.217 18 N C -0.057 175.496 175.510 0.071 0.000 1.223 18 N CA 0.664 53.738 53.050 0.040 0.000 0.896 18 N CB 1.308 39.806 38.487 0.018 0.000 1.064 18 N HN 0.328 nan 8.380 nan 0.000 0.518 19 G N 1.078 109.950 108.800 0.121 0.000 2.698 19 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.225 19 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.225 19 G C 0.162 175.187 174.900 0.208 0.000 1.345 19 G CA 0.067 45.244 45.100 0.129 0.000 0.871 19 G HN 0.147 nan 8.290 nan 0.000 0.540 20 Y N 1.339 121.612 120.300 -0.046 0.000 2.153 20 Y HA 0.039 4.588 4.550 -0.000 0.000 0.289 20 Y C 2.857 178.782 175.900 0.041 0.000 1.119 20 Y CA 2.461 60.482 58.100 -0.131 0.000 1.116 20 Y CB -0.404 37.837 38.460 -0.365 0.000 1.004 20 Y HN 0.582 nan 8.280 nan 0.000 0.501 21 N N 0.284 118.910 118.700 -0.124 0.000 2.309 21 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 21 N C 1.799 177.235 175.510 -0.124 0.000 1.018 21 N CA 0.879 53.812 53.050 -0.195 0.000 0.876 21 N CB -0.230 38.230 38.487 -0.045 0.000 0.972 21 N HN 0.420 nan 8.380 nan 0.000 0.434 22 A N 0.917 123.707 122.820 -0.049 0.000 2.066 22 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 22 A C 1.152 178.719 177.584 -0.028 0.000 1.157 22 A CA 0.710 52.732 52.037 -0.025 0.000 0.670 22 A CB -0.194 18.807 19.000 0.001 0.000 0.804 22 A HN 0.088 nan 8.150 nan 0.000 0.453 23 T N 1.533 116.077 114.554 -0.017 0.000 2.749 23 T HA 0.404 4.754 4.350 -0.000 0.000 0.295 23 T C 0.362 175.029 174.700 -0.055 0.000 0.936 23 T CA 0.417 62.497 62.100 -0.032 0.000 1.060 23 T CB 0.792 69.648 68.868 -0.019 0.000 0.904 23 T HN 0.479 nan 8.240 nan 0.000 0.500 24 T N 0.178 114.698 114.554 -0.056 0.000 2.928 24 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 24 T C 1.640 176.320 174.700 -0.035 0.000 1.008 24 T CA -0.430 61.648 62.100 -0.036 0.000 1.057 24 T CB 1.248 70.100 68.868 -0.025 0.000 1.018 24 T HN 0.562 nan 8.240 nan 0.000 0.493 25 T N -0.333 114.221 114.554 -0.000 0.000 3.055 25 T HA 0.157 4.507 4.350 -0.000 0.000 0.265 25 T C 2.219 176.926 174.700 0.011 0.000 1.111 25 T CA 0.816 62.925 62.100 0.015 0.000 1.118 25 T CB -0.792 68.115 68.868 0.066 0.000 0.909 25 T HN 0.797 nan 8.240 nan 0.000 0.501 26 G N 1.714 110.518 108.800 0.006 0.000 2.422 26 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 26 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 26 G C 1.491 176.387 174.900 -0.007 0.000 1.146 26 G CA 0.704 45.808 45.100 0.006 0.000 0.769 26 G HN 0.655 nan 8.290 nan 0.000 0.547 27 E N 0.199 120.384 120.200 -0.026 0.000 2.051 27 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 27 E C 2.540 179.108 176.600 -0.053 0.000 0.979 27 E CA 0.452 56.827 56.400 -0.042 0.000 0.803 27 E CB -0.112 29.551 29.700 -0.062 0.000 0.761 27 E HN 0.306 nan 8.360 nan 0.000 0.451 28 I N 1.516 122.043 120.570 -0.071 0.000 2.264 28 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 28 I C 2.434 178.538 176.117 -0.022 0.000 1.111 28 I CA 1.120 62.371 61.300 -0.081 0.000 1.382 28 I CB -0.839 37.104 38.000 -0.095 0.000 1.060 28 I HN 0.008 nan 8.210 nan 0.000 0.418 29 V N 0.621 120.540 119.914 0.008 0.000 2.239 29 V HA -0.199 3.921 4.120 -0.000 0.000 0.242 29 V C 2.610 178.716 176.094 0.020 0.000 1.038 29 V CA 1.505 63.826 62.300 0.034 0.000 1.002 29 V CB -0.714 31.139 31.823 0.049 0.000 0.641 29 V HN 0.254 nan 8.190 nan 0.000 0.449 30 K N 0.228 120.633 120.400 0.008 0.000 2.063 30 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 30 K C 1.982 178.581 176.600 -0.002 0.000 1.048 30 K CA 1.590 57.879 56.287 0.004 0.000 0.928 30 K CB -0.757 31.742 32.500 -0.001 0.000 0.713 30 K HN 0.396 nan 8.250 nan 0.000 0.442 31 L N 0.930 122.145 121.223 -0.013 0.000 2.465 31 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 31 L C 1.318 178.180 176.870 -0.013 0.000 1.145 31 L CA 0.975 55.804 54.840 -0.019 0.000 0.834 31 L CB -0.087 41.950 42.059 -0.036 0.000 0.944 31 L HN 0.122 nan 8.230 nan 0.000 0.451 32 S N -2.446 113.251 115.700 -0.003 0.000 2.664 32 S HA 0.133 4.603 4.470 -0.000 0.000 0.245 32 S C 0.392 175.004 174.600 0.021 0.000 1.019 32 S CA -0.567 57.637 58.200 0.007 0.000 0.996 32 S CB 0.009 63.216 63.200 0.011 0.000 0.878 32 S HN 0.306 nan 8.310 nan 0.000 0.493 33 E N 1.003 121.213 120.200 0.017 0.000 2.103 33 E HA -0.199 4.151 4.350 -0.000 0.000 0.186 33 E C 0.058 176.678 176.600 0.033 0.000 1.392 33 E CA 0.624 57.036 56.400 0.021 0.000 0.691 33 E CB -1.388 28.321 29.700 0.016 0.000 1.068 33 E HN 0.565 nan 8.360 nan 0.000 0.328 34 S N -0.809 114.917 115.700 0.043 0.000 2.788 34 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 34 S C -0.506 174.131 174.600 0.060 0.000 1.061 34 S CA 0.011 58.248 58.200 0.063 0.000 0.923 34 S CB 1.998 65.253 63.200 0.092 0.000 1.339 34 S HN 0.213 nan 8.310 nan 0.000 0.591 35 S N -0.192 115.556 115.700 0.080 0.000 2.568 35 S HA 0.483 4.953 4.470 -0.000 0.000 0.293 35 S C 0.254 174.915 174.600 0.101 0.000 1.089 35 S CA -0.523 57.721 58.200 0.073 0.000 0.945 35 S CB 1.651 64.886 63.200 0.058 0.000 1.077 35 S HN 0.676 nan 8.310 nan 0.000 0.485 36 K N 3.131 123.585 120.400 0.090 0.000 2.103 36 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 36 K C 1.782 178.476 176.600 0.157 0.000 1.052 36 K CA 2.138 58.492 56.287 0.113 0.000 0.945 36 K CB -1.062 31.486 32.500 0.079 0.000 0.722 36 K HN 0.699 nan 8.250 nan 0.000 0.443 37 G N 0.770 109.649 108.800 0.131 0.000 2.403 37 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 37 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 37 G C 1.560 176.566 174.900 0.176 0.000 1.154 37 G CA 0.590 45.790 45.100 0.167 0.000 0.784 37 G HN 0.399 nan 8.290 nan 0.000 0.538 38 N N 0.582 119.352 118.700 0.118 0.000 2.104 38 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 38 N C 2.248 177.891 175.510 0.221 0.000 1.024 38 N CA 1.352 54.460 53.050 0.097 0.000 0.853 38 N CB -0.227 38.327 38.487 0.111 0.000 1.008 38 N HN 0.263 nan 8.380 nan 0.000 0.424 39 L N 0.680 122.069 121.223 0.277 0.000 1.970 39 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 39 L C 2.381 179.465 176.870 0.356 0.000 1.071 39 L CA 1.752 56.822 54.840 0.383 0.000 0.751 39 L CB -1.450 40.800 42.059 0.318 0.000 0.889 39 L HN 0.206 nan 8.230 nan 0.000 0.432 40 Y N -0.762 119.660 120.300 0.203 0.000 2.193 40 Y HA -0.370 4.180 4.550 -0.000 0.000 0.285 40 Y C 2.489 178.456 175.900 0.111 0.000 1.166 40 Y CA 2.089 60.283 58.100 0.156 0.000 1.181 40 Y CB -0.980 37.547 38.460 0.113 0.000 0.976 40 Y HN 0.489 nan 8.280 nan 0.000 0.520 41 Y N -0.575 119.534 120.300 -0.318 0.000 2.293 41 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 41 Y C 2.274 177.872 175.900 -0.503 0.000 1.137 41 Y CA 2.200 60.015 58.100 -0.475 0.000 1.202 41 Y CB -0.428 37.795 38.460 -0.395 0.000 0.990 41 Y HN 0.210 nan 8.280 nan 0.000 0.537 42 H N -1.845 117.040 119.070 -0.308 0.000 2.451 42 H HA 0.104 4.659 4.556 -0.000 0.000 0.294 42 H C 0.834 175.559 175.328 -1.005 0.000 1.028 42 H CA 1.517 57.107 56.048 -0.763 0.000 1.349 42 H CB -0.046 29.100 29.762 -1.027 0.000 1.444 42 H HN 0.455 nan 8.280 nan 0.000 0.538 43 F N -0.632 119.350 119.950 0.053 0.000 2.831 43 F HA 0.190 4.717 4.527 -0.000 0.000 0.334 43 F C 1.173 176.983 175.800 0.017 0.000 1.071 43 F CA -0.203 57.821 58.000 0.040 0.000 1.172 43 F CB 0.808 39.871 39.000 0.106 0.000 1.054 43 F HN -0.182 nan 8.300 nan 0.000 0.572 44 K N -0.019 120.426 120.400 0.076 0.000 8.623 44 K HA -0.235 4.085 4.320 -0.000 0.000 0.494 44 K C 0.594 177.409 176.600 0.359 0.000 0.366 44 K CA 2.212 58.592 56.287 0.155 0.000 1.954 44 K CB -1.639 30.914 32.500 0.090 0.000 0.699 44 K HN 0.475 nan 8.250 nan 0.000 0.968 45 T N -2.734 111.994 114.554 0.290 0.000 2.896 45 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 45 T C 0.662 175.518 174.700 0.260 0.000 1.108 45 T CA -0.216 62.040 62.100 0.261 0.000 1.004 45 T CB 2.312 71.302 68.868 0.204 0.000 1.159 45 T HN 0.282 nan 8.240 nan 0.000 0.499 46 K N 0.420 120.971 120.400 0.251 0.000 2.152 46 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 46 K C 1.507 178.334 176.600 0.377 0.000 1.048 46 K CA 1.902 58.367 56.287 0.296 0.000 0.933 46 K CB -0.163 32.496 32.500 0.265 0.000 0.721 46 K HN 0.675 nan 8.250 nan 0.000 0.447 47 E N 0.859 121.255 120.200 0.326 0.000 2.038 47 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 47 E C 1.745 178.493 176.600 0.247 0.000 1.000 47 E CA 2.050 58.635 56.400 0.308 0.000 0.803 47 E CB -0.221 29.506 29.700 0.045 0.000 0.750 47 E HN 0.419 nan 8.360 nan 0.000 0.448 48 N N 0.274 119.095 118.700 0.201 0.000 2.084 48 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 48 N C 1.634 177.222 175.510 0.131 0.000 1.030 48 N CA 0.614 53.770 53.050 0.176 0.000 0.849 48 N CB -0.221 38.398 38.487 0.220 0.000 1.012 48 N HN 0.026 nan 8.380 nan 0.000 0.423 49 L N 0.168 121.460 121.223 0.115 0.000 2.010 49 L HA -0.261 4.079 4.340 -0.000 0.000 0.219 49 L C 1.903 178.769 176.870 -0.008 0.000 1.077 49 L CA 1.910 56.659 54.840 -0.152 0.000 0.773 49 L CB -0.780 41.233 42.059 -0.077 0.000 0.892 49 L HN 0.242 nan 8.230 nan 0.000 0.436 50 F N 0.021 119.936 119.950 -0.057 0.000 2.075 50 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 50 F C 2.515 178.114 175.800 -0.336 0.000 1.113 50 F CA 1.394 59.218 58.000 -0.293 0.000 1.218 50 F CB -0.127 38.436 39.000 -0.727 0.000 0.984 50 F HN -0.000 nan 8.300 nan 0.000 0.472 51 L N 0.171 121.219 121.223 -0.292 0.000 2.129 51 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 51 L C 2.338 179.095 176.870 -0.189 0.000 1.087 51 L CA 1.706 56.400 54.840 -0.243 0.000 0.757 51 L CB -0.560 41.498 42.059 -0.002 0.000 0.896 51 L HN 0.221 nan 8.230 nan 0.000 0.434 52 E N 0.299 120.436 120.200 -0.105 0.000 2.072 52 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 52 E C 2.068 178.608 176.600 -0.099 0.000 0.985 52 E CA 1.091 57.473 56.400 -0.031 0.000 0.801 52 E CB 0.040 29.796 29.700 0.092 0.000 0.750 52 E HN 0.229 nan 8.360 nan 0.000 0.452 53 I N 0.391 120.845 120.570 -0.193 0.000 2.113 53 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 53 I C 2.186 178.174 176.117 -0.214 0.000 1.070 53 I CA 0.885 62.078 61.300 -0.178 0.000 1.332 53 I CB -1.261 36.612 38.000 -0.211 0.000 1.044 53 I HN 0.226 nan 8.210 nan 0.000 0.402 54 L N 0.856 121.825 121.223 -0.422 0.000 2.211 54 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 54 L C 2.052 178.845 176.870 -0.129 0.000 1.092 54 L CA 1.778 56.415 54.840 -0.338 0.000 0.767 54 L CB -1.262 40.486 42.059 -0.518 0.000 0.894 54 L HN 0.324 nan 8.230 nan 0.000 0.437 55 N N -1.464 117.173 118.700 -0.106 0.000 2.290 55 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 55 N C 1.716 177.210 175.510 -0.026 0.000 1.016 55 N CA 0.546 53.570 53.050 -0.044 0.000 0.871 55 N CB 0.106 38.580 38.487 -0.022 0.000 0.987 55 N HN 0.127 nan 8.380 nan 0.000 0.431 56 I N 1.171 121.728 120.570 -0.021 0.000 2.286 56 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 56 I C 1.857 177.985 176.117 0.018 0.000 1.115 56 I CA 1.192 62.494 61.300 0.004 0.000 1.392 56 I CB -1.009 36.997 38.000 0.011 0.000 1.065 56 I HN 0.254 nan 8.210 nan 0.000 0.418 57 E N 1.143 121.355 120.200 0.020 0.000 2.031 57 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 57 E C 2.012 178.646 176.600 0.057 0.000 0.994 57 E CA 1.697 58.141 56.400 0.073 0.000 0.800 57 E CB -0.208 29.559 29.700 0.112 0.000 0.752 57 E HN 0.641 nan 8.360 nan 0.000 0.447 58 E N 0.937 121.124 120.200 -0.022 0.000 2.153 58 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 58 E C 2.023 178.573 176.600 -0.084 0.000 0.988 58 E CA 1.621 57.908 56.400 -0.188 0.000 0.811 58 E CB -0.366 29.102 29.700 -0.387 0.000 0.746 58 E HN 0.009 nan 8.360 nan 0.000 0.466 59 S N -0.098 115.583 115.700 -0.032 0.000 2.359 59 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 59 S C 1.757 176.372 174.600 0.024 0.000 1.035 59 S CA 1.425 59.620 58.200 -0.008 0.000 1.018 59 S CB -0.217 62.983 63.200 0.001 0.000 0.876 59 S HN 0.241 nan 8.310 nan 0.000 0.448 60 K N 0.902 121.334 120.400 0.053 0.000 1.991 60 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 60 K C 1.944 178.596 176.600 0.088 0.000 1.049 60 K CA 1.377 57.707 56.287 0.070 0.000 0.932 60 K CB -1.153 31.407 32.500 0.101 0.000 0.717 60 K HN 0.704 nan 8.250 nan 0.000 0.441 61 W N 2.656 123.934 121.300 -0.038 0.000 2.304 61 W HA -0.304 4.356 4.660 -0.000 0.000 0.315 61 W C 1.585 178.117 176.519 0.021 0.000 1.233 61 W CA 1.725 59.048 57.345 -0.036 0.000 1.261 61 W CB -0.202 29.179 29.460 -0.132 0.000 1.150 61 W HN 0.187 nan 8.180 nan 0.000 0.494 62 Q N 0.337 120.116 119.800 -0.035 0.000 2.135 62 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 62 Q C 2.157 178.126 176.000 -0.053 0.000 0.981 62 Q CA 2.220 57.993 55.803 -0.050 0.000 0.856 62 Q CB -0.817 27.936 28.738 0.024 0.000 0.902 62 Q HN 0.559 nan 8.270 nan 0.000 0.425 63 E N 0.592 120.759 120.200 -0.055 0.000 2.112 63 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 63 E C 1.881 178.421 176.600 -0.101 0.000 0.979 63 E CA 1.215 57.577 56.400 -0.063 0.000 0.814 63 E CB 0.102 29.781 29.700 -0.034 0.000 0.762 63 E HN 0.396 nan 8.360 nan 0.000 0.460 64 Q N 0.660 120.393 119.800 -0.111 0.000 2.135 64 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 64 Q C 2.013 177.909 176.000 -0.174 0.000 0.981 64 Q CA 2.030 57.762 55.803 -0.118 0.000 0.856 64 Q CB -1.057 27.632 28.738 -0.082 0.000 0.902 64 Q HN 0.550 nan 8.270 nan 0.000 0.425 65 W N 0.909 121.909 121.300 -0.498 0.000 2.678 65 W HA 0.015 4.675 4.660 -0.000 0.000 0.256 65 W C 1.167 177.537 176.519 -0.249 0.000 1.280 65 W CA 0.937 58.000 57.345 -0.470 0.000 1.345 65 W CB 0.144 29.208 29.460 -0.661 0.000 1.118 65 W HN 0.232 nan 8.180 nan 0.000 0.629 66 K N 1.453 121.634 120.400 -0.365 0.000 2.228 66 K HA -0.170 4.149 4.320 -0.000 0.000 0.202 66 K C 2.156 178.515 176.600 -0.403 0.000 1.051 66 K CA 1.624 57.648 56.287 -0.440 0.000 0.960 66 K CB -0.030 32.348 32.500 -0.204 0.000 0.743 66 K HN 0.164 nan 8.250 nan 0.000 0.458 67 K N -0.897 119.323 120.400 -0.299 0.000 2.361 67 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 67 K C 1.466 177.920 176.600 -0.242 0.000 1.032 67 K CA 0.583 56.735 56.287 -0.225 0.000 1.048 67 K CB 0.519 32.935 32.500 -0.141 0.000 0.842 67 K HN -0.109 nan 8.250 nan 0.000 0.526 68 E N 2.123 122.131 120.200 -0.320 0.000 2.276 68 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 68 E C 1.749 178.121 176.600 -0.380 0.000 0.983 68 E CA 0.703 56.951 56.400 -0.254 0.000 0.861 68 E CB 0.172 29.800 29.700 -0.120 0.000 0.817 68 E HN 0.543 nan 8.360 nan 0.000 0.485 69 Q N 0.203 119.545 119.800 -0.763 0.000 2.482 69 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 69 Q C 1.915 177.693 176.000 -0.371 0.000 0.961 69 Q CA 0.489 55.819 55.803 -0.787 0.000 0.945 69 Q CB -0.286 27.663 28.738 -1.316 0.000 1.012 69 Q HN 0.394 nan 8.270 nan 0.000 0.515 70 I N 0.837 121.235 120.570 -0.286 0.000 2.493 70 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 70 I C 1.308 177.359 176.117 -0.110 0.000 1.160 70 I CA 0.926 62.123 61.300 -0.172 0.000 1.445 70 I CB 0.207 38.119 38.000 -0.147 0.000 1.086 70 I HN 0.122 nan 8.210 nan 0.000 0.433 71 K N 1.116 121.456 120.400 -0.099 0.000 2.486 71 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 71 K C 0.405 176.996 176.600 -0.016 0.000 1.033 71 K CA 0.369 56.630 56.287 -0.044 0.000 1.004 71 K CB 0.099 32.585 32.500 -0.022 0.000 0.798 71 K HN 0.294 nan 8.250 nan 0.000 0.495 72 A N 1.342 124.146 122.820 -0.026 0.000 2.293 72 A HA 0.213 4.533 4.320 -0.000 0.000 0.312 72 A C 0.643 178.230 177.584 0.005 0.000 1.309 72 A CA -0.640 51.413 52.037 0.025 0.000 0.839 72 A CB 0.962 20.013 19.000 0.085 0.000 1.155 72 A HN 0.031 nan 8.150 nan 0.000 0.501 73 K N 2.019 122.425 120.400 0.011 0.000 1.985 73 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 73 K C 1.269 177.871 176.600 0.003 0.000 1.047 73 K CA 2.238 58.523 56.287 -0.003 0.000 0.932 73 K CB -0.191 32.308 32.500 -0.002 0.000 0.716 73 K HN 0.755 nan 8.250 nan 0.000 0.439 74 T N -1.741 112.828 114.554 0.026 0.000 2.881 74 T HA 0.207 4.557 4.350 -0.000 0.000 0.278 74 T C 0.753 175.491 174.700 0.063 0.000 0.982 74 T CA -0.728 61.383 62.100 0.018 0.000 0.989 74 T CB 1.036 69.917 68.868 0.021 0.000 1.058 74 T HN 0.158 nan 8.240 nan 0.000 0.529 75 N N -0.068 118.640 118.700 0.014 0.000 2.424 75 N HA 0.030 4.770 4.740 -0.000 0.000 0.178 75 N C 1.942 177.633 175.510 0.303 0.000 1.060 75 N CA 0.202 53.316 53.050 0.108 0.000 0.901 75 N CB -0.006 38.468 38.487 -0.022 0.000 0.979 75 N HN 0.557 nan 8.380 nan 0.000 0.451 76 R N 1.375 122.023 120.500 0.247 0.000 2.073 76 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 76 R C 1.710 178.350 176.300 0.566 0.000 1.134 76 R CA 1.150 57.551 56.100 0.502 0.000 0.952 76 R CB -0.098 30.442 30.300 0.399 0.000 0.850 76 R HN 0.342 nan 8.270 nan 0.000 0.433 77 E N 0.529 120.975 120.200 0.410 0.000 2.106 77 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 77 E C 1.922 178.769 176.600 0.413 0.000 0.984 77 E CA 1.031 57.666 56.400 0.390 0.000 0.806 77 E CB 0.097 29.922 29.700 0.209 0.000 0.750 77 E HN 0.242 nan 8.360 nan 0.000 0.458 78 K N 0.214 120.840 120.400 0.378 0.000 2.032 78 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 78 K C 2.043 178.922 176.600 0.465 0.000 1.048 78 K CA 1.231 57.788 56.287 0.450 0.000 0.927 78 K CB -0.296 32.438 32.500 0.390 0.000 0.712 78 K HN 0.098 nan 8.250 nan 0.000 0.441 79 F N 0.853 120.957 119.950 0.257 0.000 2.126 79 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 79 F C 1.959 177.881 175.800 0.203 0.000 1.096 79 F CA 1.452 59.542 58.000 0.150 0.000 1.255 79 F CB -0.348 38.691 39.000 0.065 0.000 0.997 79 F HN -0.005 nan 8.300 nan 0.000 0.479 80 Y N -0.277 120.197 120.300 0.291 0.000 2.145 80 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 80 Y C 2.338 178.287 175.900 0.081 0.000 1.145 80 Y CA 1.966 60.160 58.100 0.156 0.000 1.148 80 Y CB -0.777 37.808 38.460 0.208 0.000 0.981 80 Y HN 0.166 nan 8.280 nan 0.000 0.507 81 L N -1.608 119.816 121.223 0.335 0.000 2.072 81 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 81 L C 2.222 179.202 176.870 0.183 0.000 1.079 81 L CA 1.351 56.352 54.840 0.269 0.000 0.752 81 L CB -0.644 41.623 42.059 0.347 0.000 0.906 81 L HN 0.270 nan 8.230 nan 0.000 0.436 82 Y N 0.430 120.698 120.300 -0.052 0.000 2.224 82 Y HA -0.272 4.278 4.550 -0.000 0.000 0.289 82 Y C 2.176 177.920 175.900 -0.261 0.000 1.146 82 Y CA 2.233 60.059 58.100 -0.455 0.000 1.182 82 Y CB -0.354 37.573 38.460 -0.889 0.000 0.983 82 Y HN 0.365 nan 8.280 nan 0.000 0.524 83 N N -0.269 118.353 118.700 -0.131 0.000 2.106 83 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 83 N C 1.864 177.289 175.510 -0.143 0.000 1.029 83 N CA 1.164 54.111 53.050 -0.172 0.000 0.848 83 N CB -0.258 38.083 38.487 -0.243 0.000 1.007 83 N HN 0.436 nan 8.380 nan 0.000 0.423 84 E N 0.809 120.978 120.200 -0.053 0.000 2.077 84 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 84 E C 1.892 178.473 176.600 -0.032 0.000 0.989 84 E CA 0.697 57.088 56.400 -0.015 0.000 0.800 84 E CB 0.049 29.782 29.700 0.054 0.000 0.746 84 E HN 0.220 nan 8.360 nan 0.000 0.452 85 L N 0.410 121.619 121.223 -0.024 0.000 2.083 85 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 85 L C 2.397 179.277 176.870 0.017 0.000 1.083 85 L CA 1.368 56.233 54.840 0.042 0.000 0.752 85 L CB -0.139 41.963 42.059 0.072 0.000 0.899 85 L HN 0.044 nan 8.230 nan 0.000 0.433 86 S N -0.851 114.754 115.700 -0.158 0.000 2.383 86 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 86 S C 1.710 176.145 174.600 -0.276 0.000 1.026 86 S CA 1.190 59.189 58.200 -0.335 0.000 0.981 86 S CB -0.318 62.629 63.200 -0.421 0.000 0.818 86 S HN 0.322 nan 8.310 nan 0.000 0.472 87 L N 2.170 123.281 121.223 -0.188 0.000 2.023 87 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 87 L C 2.641 179.440 176.870 -0.117 0.000 1.073 87 L CA 2.377 57.127 54.840 -0.150 0.000 0.745 87 L CB -1.572 40.422 42.059 -0.107 0.000 0.900 87 L HN 0.455 nan 8.230 nan 0.000 0.435 88 T N -2.733 111.764 114.554 -0.095 0.000 2.595 88 T HA -0.249 4.101 4.350 -0.000 0.000 0.264 88 T C 1.967 176.500 174.700 -0.277 0.000 1.058 88 T CA 2.638 64.678 62.100 -0.099 0.000 1.166 88 T CB -1.568 67.305 68.868 0.009 0.000 0.863 88 T HN 0.572 nan 8.240 nan 0.000 0.415 89 T N -0.206 114.174 114.554 -0.291 0.000 2.849 89 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 89 T C 1.826 176.209 174.700 -0.529 0.000 1.066 89 T CA 1.726 63.479 62.100 -0.579 0.000 1.130 89 T CB -0.806 68.003 68.868 -0.097 0.000 0.864 89 T HN 0.623 nan 8.240 nan 0.000 0.481 90 E N -0.742 119.248 120.200 -0.351 0.000 2.478 90 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 90 E C 1.306 177.829 176.600 -0.128 0.000 1.046 90 E CA 0.122 56.365 56.400 -0.262 0.000 0.870 90 E CB -0.196 29.323 29.700 -0.302 0.000 0.818 90 E HN 0.689 nan 8.360 nan 0.000 0.527 91 Y N -0.454 119.659 120.300 -0.311 0.000 2.130 91 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 91 Y C 1.447 177.334 175.900 -0.023 0.000 1.124 91 Y CA 1.599 59.619 58.100 -0.134 0.000 1.118 91 Y CB 0.059 38.461 38.460 -0.096 0.000 0.994 91 Y HN 0.190 nan 8.280 nan 0.000 0.497 92 Y N -2.894 117.572 120.300 0.278 0.000 2.532 92 Y HA 0.206 4.756 4.550 -0.000 0.000 0.283 92 Y C -0.510 175.496 175.900 0.177 0.000 1.181 92 Y CA -1.531 56.682 58.100 0.190 0.000 1.256 92 Y CB -1.691 36.877 38.460 0.181 0.000 1.112 92 Y HN 0.083 nan 8.280 nan 0.000 0.521 93 Y N 4.106 124.424 120.300 0.030 0.000 2.531 93 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 93 Y C -1.501 174.431 175.900 0.055 0.000 1.024 93 Y CA -2.445 55.683 58.100 0.047 0.000 1.306 93 Y CB 1.063 39.486 38.460 -0.061 0.000 1.149 93 Y HN 0.039 nan 8.280 nan 0.000 0.527 94 P HA -0.244 nan 4.420 nan 0.000 0.215 94 P C 1.533 178.641 177.300 -0.320 0.000 1.157 94 P CA 1.502 64.451 63.100 -0.251 0.000 0.874 94 P CB 0.239 31.832 31.700 -0.178 0.000 0.790 95 L N -1.238 119.587 121.223 -0.663 0.000 2.201 95 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 95 L C 2.566 179.404 176.870 -0.054 0.000 1.105 95 L CA 1.009 55.671 54.840 -0.297 0.000 0.775 95 L CB -0.639 41.265 42.059 -0.258 0.000 0.913 95 L HN -0.041 nan 8.230 nan 0.000 0.440 96 Q N 0.661 120.471 119.800 0.017 0.000 2.224 96 Q HA -0.293 4.047 4.340 -0.000 0.000 0.213 96 Q C 1.789 177.822 176.000 0.055 0.000 0.998 96 Q CA 2.193 58.087 55.803 0.152 0.000 0.895 96 Q CB -0.207 28.623 28.738 0.153 0.000 0.926 96 Q HN 0.510 nan 8.270 nan 0.000 0.417 97 N N -1.037 117.674 118.700 0.017 0.000 2.244 97 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 97 N C 1.209 176.729 175.510 0.017 0.000 1.016 97 N CA 1.257 54.310 53.050 0.005 0.000 0.866 97 N CB -0.200 38.281 38.487 -0.011 0.000 0.980 97 N HN 0.379 nan 8.380 nan 0.000 0.430 98 A N 0.206 123.046 122.820 0.032 0.000 2.178 98 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 98 A C 2.038 179.605 177.584 -0.029 0.000 1.157 98 A CA 0.133 52.156 52.037 -0.022 0.000 0.780 98 A CB -0.050 18.928 19.000 -0.037 0.000 0.828 98 A HN 0.023 nan 8.150 nan 0.000 0.476 99 I N -0.032 120.618 120.570 0.133 0.000 2.206 99 I HA -0.120 4.050 4.170 -0.000 0.000 0.239 99 I C 2.236 178.447 176.117 0.157 0.000 1.078 99 I CA 1.000 62.433 61.300 0.221 0.000 1.367 99 I CB -0.334 37.751 38.000 0.143 0.000 1.078 99 I HN 0.272 nan 8.210 nan 0.000 0.413 100 I N 0.296 120.911 120.570 0.075 0.000 2.145 100 I HA -0.384 3.786 4.170 -0.000 0.000 0.244 100 I C 2.532 178.688 176.117 0.066 0.000 1.075 100 I CA 1.714 63.051 61.300 0.063 0.000 1.332 100 I CB -0.481 37.523 38.000 0.005 0.000 1.033 100 I HN 0.368 nan 8.210 nan 0.000 0.410 101 E N 0.621 120.840 120.200 0.032 0.000 2.049 101 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 101 E C 2.150 178.749 176.600 -0.001 0.000 1.007 101 E CA 1.807 58.215 56.400 0.013 0.000 0.809 101 E CB -0.175 29.542 29.700 0.027 0.000 0.749 101 E HN 0.411 nan 8.360 nan 0.000 0.450 102 F N 0.040 119.839 119.950 -0.251 0.000 2.026 102 F HA -0.310 4.217 4.527 -0.000 0.000 0.296 102 F C 2.338 178.128 175.800 -0.017 0.000 1.133 102 F CA 1.983 59.790 58.000 -0.322 0.000 1.188 102 F CB -0.584 38.115 39.000 -0.502 0.000 0.968 102 F HN 0.143 nan 8.300 nan 0.000 0.476 103 Y N 1.396 121.743 120.300 0.078 0.000 2.139 103 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 103 Y C 2.338 178.163 175.900 -0.126 0.000 1.179 103 Y CA 2.007 60.092 58.100 -0.025 0.000 1.161 103 Y CB -1.190 37.252 38.460 -0.030 0.000 0.970 103 Y HN 0.197 nan 8.280 nan 0.000 0.511 104 T N -2.054 112.389 114.554 -0.186 0.000 3.332 104 T HA 0.175 4.525 4.350 -0.000 0.000 0.246 104 T C 0.833 175.405 174.700 -0.213 0.000 0.943 104 T CA 0.444 62.374 62.100 -0.283 0.000 0.922 104 T CB -0.047 68.718 68.868 -0.171 0.000 1.086 104 T HN 0.687 nan 8.240 nan 0.000 0.590 105 E N -0.435 119.596 120.200 -0.281 0.000 3.001 105 E HA 0.095 4.445 4.350 -0.000 0.000 0.211 105 E C -0.223 176.066 176.600 -0.519 0.000 1.026 105 E CA -0.161 55.994 56.400 -0.407 0.000 1.614 105 E CB 0.440 29.822 29.700 -0.529 0.000 1.672 105 E HN 0.498 nan 8.360 nan 0.000 0.869 106 Y N 0.647 120.743 120.300 -0.340 0.000 2.683 106 Y HA 0.157 4.707 4.550 -0.000 0.000 0.297 106 Y C 1.003 176.777 175.900 -0.210 0.000 1.147 106 Y CA -0.344 57.549 58.100 -0.345 0.000 1.274 106 Y CB 0.002 38.053 38.460 -0.681 0.000 1.143 106 Y HN 0.269 nan 8.280 nan 0.000 0.527 107 Y N 1.436 121.571 120.300 -0.275 0.000 2.163 107 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 107 Y C 1.608 177.401 175.900 -0.180 0.000 1.136 107 Y CA 1.571 59.468 58.100 -0.338 0.000 1.147 107 Y CB -0.025 38.137 38.460 -0.496 0.000 0.987 107 Y HN 0.037 nan 8.280 nan 0.000 0.509 108 K N -0.412 119.886 120.400 -0.170 0.000 2.062 108 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 108 K C 0.962 177.493 176.600 -0.115 0.000 1.051 108 K CA 1.082 57.239 56.287 -0.218 0.000 0.941 108 K CB -0.939 31.473 32.500 -0.148 0.000 0.719 108 K HN 0.015 nan 8.250 nan 0.000 0.440 109 T N 1.810 116.345 114.554 -0.031 0.000 2.908 109 T HA -0.041 4.309 4.350 -0.000 0.000 0.301 109 T C 0.771 175.470 174.700 -0.002 0.000 1.019 109 T CA 0.137 62.246 62.100 0.015 0.000 1.152 109 T CB 0.386 69.314 68.868 0.101 0.000 0.966 109 T HN 0.292 nan 8.240 nan 0.000 0.540 110 N N 1.716 120.412 118.700 -0.007 0.000 2.376 110 N HA -0.095 4.645 4.740 -0.000 0.000 0.177 110 N C 2.224 177.745 175.510 0.018 0.000 1.024 110 N CA 0.531 53.579 53.050 -0.003 0.000 0.893 110 N CB 0.097 38.578 38.487 -0.011 0.000 0.980 110 N HN 0.549 nan 8.380 nan 0.000 0.439 111 S N 1.152 116.864 115.700 0.021 0.000 2.359 111 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 111 S C 1.953 176.573 174.600 0.033 0.000 1.038 111 S CA 0.958 59.174 58.200 0.027 0.000 1.051 111 S CB -0.255 62.961 63.200 0.026 0.000 0.944 111 S HN 0.218 nan 8.310 nan 0.000 0.433 112 I N 2.204 122.787 120.570 0.022 0.000 2.202 112 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 112 I C 2.357 178.523 176.117 0.082 0.000 1.091 112 I CA 1.365 62.683 61.300 0.031 0.000 1.368 112 I CB -2.038 35.918 38.000 -0.072 0.000 1.058 112 I HN 0.423 nan 8.210 nan 0.000 0.410 113 N N 0.624 119.367 118.700 0.073 0.000 2.334 113 N HA -0.258 4.482 4.740 -0.000 0.000 0.187 113 N C 1.837 177.408 175.510 0.101 0.000 1.016 113 N CA 1.231 54.344 53.050 0.104 0.000 0.879 113 N CB 0.045 38.568 38.487 0.060 0.000 0.965 113 N HN 0.425 nan 8.380 nan 0.000 0.438 114 E N 0.314 120.560 120.200 0.076 0.000 2.051 114 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 114 E C 1.412 178.060 176.600 0.081 0.000 0.979 114 E CA 0.923 57.365 56.400 0.070 0.000 0.803 114 E CB 0.130 29.861 29.700 0.051 0.000 0.761 114 E HN 0.308 nan 8.360 nan 0.000 0.451 115 K N 0.075 120.528 120.400 0.087 0.000 2.147 115 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 115 K C 2.252 178.918 176.600 0.110 0.000 1.049 115 K CA 1.272 57.614 56.287 0.091 0.000 0.936 115 K CB -0.067 32.490 32.500 0.095 0.000 0.722 115 K HN 0.210 nan 8.250 nan 0.000 0.446 116 M N 1.148 120.833 119.600 0.142 0.000 2.126 116 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 116 M C 1.752 178.128 176.300 0.126 0.000 1.073 116 M CA 1.867 57.265 55.300 0.162 0.000 1.103 116 M CB -1.142 31.590 32.600 0.220 0.000 1.284 116 M HN 0.122 nan 8.290 nan 0.000 0.420 117 N N 0.645 119.418 118.700 0.122 0.000 2.091 117 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 117 N C 1.489 177.056 175.510 0.095 0.000 1.021 117 N CA 1.553 54.665 53.050 0.104 0.000 0.862 117 N CB -0.316 38.228 38.487 0.095 0.000 1.018 117 N HN 0.371 nan 8.380 nan 0.000 0.429 118 K N -0.299 120.152 120.400 0.086 0.000 2.152 118 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 118 K C 1.599 178.249 176.600 0.084 0.000 1.048 118 K CA 0.800 57.131 56.287 0.074 0.000 0.933 118 K CB -0.188 32.349 32.500 0.062 0.000 0.721 118 K HN 0.158 nan 8.250 nan 0.000 0.447 119 L N 1.534 122.817 121.223 0.099 0.000 2.162 119 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 119 L C 1.626 178.615 176.870 0.198 0.000 1.086 119 L CA 1.624 56.538 54.840 0.124 0.000 0.778 119 L CB -0.142 41.987 42.059 0.115 0.000 0.928 119 L HN 0.055 nan 8.230 nan 0.000 0.446 120 E N -0.572 119.720 120.200 0.153 0.000 2.409 120 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 120 E C 1.486 178.193 176.600 0.177 0.000 1.024 120 E CA 0.773 57.258 56.400 0.142 0.000 0.861 120 E CB -0.089 29.649 29.700 0.063 0.000 0.788 120 E HN 0.685 nan 8.360 nan 0.000 0.521 121 N N 0.327 119.119 118.700 0.155 0.000 2.336 121 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 121 N C 1.389 176.985 175.510 0.143 0.000 1.018 121 N CA 0.404 53.538 53.050 0.141 0.000 0.878 121 N CB 0.197 38.744 38.487 0.100 0.000 0.997 121 N HN 0.007 nan 8.380 nan 0.000 0.433 122 K N 0.225 120.696 120.400 0.120 0.000 2.209 122 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 122 K C 1.056 177.707 176.600 0.086 0.000 1.048 122 K CA 1.025 57.350 56.287 0.063 0.000 0.940 122 K CB -0.130 32.369 32.500 -0.002 0.000 0.729 122 K HN 0.303 nan 8.250 nan 0.000 0.451 123 Y N 0.829 121.178 120.300 0.081 0.000 2.337 123 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 123 Y C 1.959 177.942 175.900 0.138 0.000 1.123 123 Y CA 0.686 58.847 58.100 0.102 0.000 1.201 123 Y CB 0.058 38.523 38.460 0.008 0.000 1.011 123 Y HN -0.051 nan 8.280 nan 0.000 0.545 124 I N -0.450 120.300 120.570 0.300 0.000 2.761 124 I HA -0.208 3.961 4.170 -0.000 0.000 0.261 124 I C 1.305 177.589 176.117 0.279 0.000 1.198 124 I CA 0.822 62.315 61.300 0.321 0.000 1.482 124 I CB -0.203 37.957 38.000 0.268 0.000 1.100 124 I HN 0.132 nan 8.210 nan 0.000 0.445 125 D N 1.464 121.974 120.400 0.184 0.000 2.178 125 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 125 D C 2.280 178.637 176.300 0.096 0.000 0.980 125 D CA 1.280 55.377 54.000 0.162 0.000 0.842 125 D CB -0.114 40.733 40.800 0.079 0.000 0.948 125 D HN 0.309 nan 8.370 nan 0.000 0.472 126 A N 0.454 123.231 122.820 -0.072 0.000 1.869 126 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 126 A C 2.048 179.372 177.584 -0.432 0.000 1.203 126 A CA 1.622 53.418 52.037 -0.402 0.000 0.638 126 A CB -1.314 17.098 19.000 -0.980 0.000 0.831 126 A HN 0.240 nan 8.150 nan 0.000 0.450 127 Y N -0.983 119.192 120.300 -0.208 0.000 2.070 127 Y HA -0.276 4.274 4.550 -0.000 0.000 0.280 127 Y C 2.572 178.503 175.900 0.052 0.000 1.148 127 Y CA 1.694 59.707 58.100 -0.145 0.000 1.125 127 Y CB -1.076 37.455 38.460 0.118 0.000 0.975 127 Y HN 0.518 nan 8.280 nan 0.000 0.492 128 H N 0.087 119.346 119.070 0.315 0.000 2.278 128 H HA -0.243 4.313 4.556 -0.000 0.000 0.287 128 H C 2.304 177.770 175.328 0.230 0.000 1.107 128 H CA 2.595 58.821 56.048 0.296 0.000 1.192 128 H CB -0.530 29.348 29.762 0.193 0.000 1.346 128 H HN 0.205 nan 8.280 nan 0.000 0.478 129 V N 1.514 121.603 119.914 0.291 0.000 2.255 129 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 129 V C 2.992 179.188 176.094 0.169 0.000 1.051 129 V CA 2.070 64.494 62.300 0.207 0.000 1.018 129 V CB -0.674 31.229 31.823 0.134 0.000 0.641 129 V HN 0.366 nan 8.190 nan 0.000 0.445 130 I N -0.884 119.732 120.570 0.076 0.000 2.118 130 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 130 I C 2.433 178.724 176.117 0.289 0.000 1.070 130 I CA 2.025 63.382 61.300 0.094 0.000 1.327 130 I CB -0.659 37.302 38.000 -0.065 0.000 1.034 130 I HN 0.222 nan 8.210 nan 0.000 0.405 131 F N 1.207 121.387 119.950 0.384 0.000 2.046 131 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 131 F C 2.660 178.743 175.800 0.471 0.000 1.123 131 F CA 1.814 60.070 58.000 0.427 0.000 1.199 131 F CB -1.012 38.021 39.000 0.055 0.000 0.972 131 F HN -0.005 nan 8.300 nan 0.000 0.474 132 K N 0.318 120.976 120.400 0.430 0.000 2.020 132 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 132 K C 2.046 178.782 176.600 0.226 0.000 1.050 132 K CA 1.929 58.390 56.287 0.289 0.000 0.929 132 K CB -0.163 32.484 32.500 0.244 0.000 0.714 132 K HN 0.089 nan 8.250 nan 0.000 0.443 133 E N -0.114 120.196 120.200 0.183 0.000 2.097 133 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 133 E C 2.106 178.686 176.600 -0.034 0.000 1.000 133 E CA 1.495 57.938 56.400 0.073 0.000 0.804 133 E CB -0.692 29.043 29.700 0.060 0.000 0.740 133 E HN 0.621 nan 8.360 nan 0.000 0.454 134 G N 1.120 109.885 108.800 -0.058 0.000 2.442 134 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 134 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 134 G C 1.509 176.059 174.900 -0.584 0.000 1.141 134 G CA 0.998 45.664 45.100 -0.724 0.000 0.763 134 G HN 0.298 nan 8.290 nan 0.000 0.554 135 N N -0.424 118.243 118.700 -0.055 0.000 2.028 135 N HA -0.092 4.648 4.740 -0.000 0.000 0.194 135 N C 2.097 177.585 175.510 -0.037 0.000 1.050 135 N CA 0.823 53.896 53.050 0.038 0.000 0.848 135 N CB -0.141 38.448 38.487 0.170 0.000 1.038 135 N HN 0.071 nan 8.380 nan 0.000 0.423 136 L N 1.400 122.617 121.223 -0.010 0.000 2.021 136 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 136 L C 1.349 178.183 176.870 -0.060 0.000 1.074 136 L CA 1.736 56.565 54.840 -0.018 0.000 0.760 136 L CB -1.194 40.865 42.059 0.001 0.000 0.889 136 L HN 0.226 nan 8.230 nan 0.000 0.433 137 N N -0.599 118.033 118.700 -0.113 0.000 2.461 137 N HA 0.177 4.917 4.740 -0.000 0.000 0.188 137 N C 1.052 176.471 175.510 -0.152 0.000 1.134 137 N CA 0.766 53.740 53.050 -0.127 0.000 0.878 137 N CB 0.078 38.474 38.487 -0.151 0.000 0.972 137 N HN 0.403 nan 8.380 nan 0.000 0.456 138 G N 0.832 109.529 108.800 -0.170 0.000 2.273 138 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 138 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 138 G C 0.708 175.480 174.900 -0.212 0.000 1.047 138 G CA 0.438 45.449 45.100 -0.148 0.000 0.869 138 G HN 0.446 nan 8.290 nan 0.000 0.502 139 E N -1.915 118.020 120.200 -0.442 0.000 2.152 139 E HA 0.086 4.436 4.350 -0.000 0.000 0.192 139 E C 1.207 177.678 176.600 -0.215 0.000 0.983 139 E CA 1.414 57.555 56.400 -0.431 0.000 0.818 139 E CB 0.128 29.350 29.700 -0.796 0.000 0.758 139 E HN 0.921 nan 8.360 nan 0.000 0.467 140 W N -0.964 120.355 121.300 0.033 0.000 2.940 140 W HA 0.525 5.185 4.660 -0.000 0.000 0.394 140 W C -0.744 175.781 176.519 0.010 0.000 1.155 140 W CA -1.285 56.069 57.345 0.015 0.000 1.165 140 W CB 0.684 30.153 29.460 0.015 0.000 1.492 140 W HN -0.322 nan 8.180 nan 0.000 0.593 141 S N 1.083 117.017 115.700 0.390 0.000 2.204 141 S HA 0.512 4.982 4.470 -0.000 0.000 0.147 141 S C -1.093 173.600 174.600 0.155 0.000 1.711 141 S CA -0.486 57.854 58.200 0.233 0.000 1.274 141 S CB -1.066 62.200 63.200 0.109 0.000 1.257 141 S HN 0.395 nan 8.310 nan 0.000 0.404 142 I N 3.690 124.367 120.570 0.179 0.000 2.440 142 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 142 I C 0.737 176.846 176.117 -0.012 0.000 0.995 142 I CA -0.655 60.620 61.300 -0.042 0.000 1.306 142 I CB 1.118 38.974 38.000 -0.239 0.000 1.407 142 I HN 0.577 nan 8.210 nan 0.000 0.501 143 N N 3.429 122.096 118.700 -0.055 0.000 2.351 143 N HA 0.072 4.812 4.740 -0.000 0.000 0.254 143 N C -0.535 174.947 175.510 -0.047 0.000 1.241 143 N CA -0.153 52.881 53.050 -0.027 0.000 0.883 143 N CB 0.444 38.927 38.487 -0.007 0.000 1.202 143 N HN 0.597 nan 8.380 nan 0.000 0.512 144 D N 0.952 121.295 120.400 -0.095 0.000 2.945 144 D HA 0.121 4.761 4.640 -0.000 0.000 0.340 144 D C 0.893 177.110 176.300 -0.139 0.000 1.240 144 D CA -0.234 53.715 54.000 -0.086 0.000 0.749 144 D CB 0.865 41.614 40.800 -0.085 0.000 1.217 144 D HN -0.168 nan 8.370 nan 0.000 0.514 145 V N 1.606 121.430 119.914 -0.150 0.000 2.277 145 V HA -0.372 3.748 4.120 -0.000 0.000 0.253 145 V C 2.447 178.380 176.094 -0.268 0.000 1.067 145 V CA 2.327 64.470 62.300 -0.261 0.000 1.047 145 V CB -0.581 31.070 31.823 -0.286 0.000 0.649 145 V HN 0.553 nan 8.190 nan 0.000 0.447 146 N N 1.279 119.915 118.700 -0.107 0.000 2.223 146 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 146 N C 1.829 177.362 175.510 0.038 0.000 1.016 146 N CA 1.718 54.824 53.050 0.093 0.000 0.863 146 N CB -0.415 38.207 38.487 0.226 0.000 0.983 146 N HN 0.529 nan 8.380 nan 0.000 0.429 147 A N 1.666 124.470 122.820 -0.028 0.000 1.854 147 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 147 A C 2.616 180.153 177.584 -0.079 0.000 1.192 147 A CA 1.294 53.307 52.037 -0.039 0.000 0.611 147 A CB -0.865 18.099 19.000 -0.059 0.000 0.832 147 A HN 0.104 nan 8.150 nan 0.000 0.442 148 V N 0.266 120.064 119.914 -0.195 0.000 2.332 148 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 148 V C 2.771 178.746 176.094 -0.197 0.000 1.055 148 V CA 2.369 64.483 62.300 -0.311 0.000 1.038 148 V CB -1.028 30.361 31.823 -0.723 0.000 0.651 148 V HN 0.537 nan 8.190 nan 0.000 0.450 149 S N -0.425 115.214 115.700 -0.101 0.000 2.353 149 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 149 S C 2.002 176.670 174.600 0.113 0.000 1.035 149 S CA 1.706 60.029 58.200 0.205 0.000 1.025 149 S CB -0.290 63.082 63.200 0.287 0.000 0.902 149 S HN 0.619 nan 8.310 nan 0.000 0.440 150 K N 0.752 121.202 120.400 0.083 0.000 2.057 150 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 150 K C 2.035 178.649 176.600 0.023 0.000 1.049 150 K CA 1.248 57.574 56.287 0.066 0.000 0.931 150 K CB -0.418 32.122 32.500 0.066 0.000 0.714 150 K HN 0.347 nan 8.250 nan 0.000 0.440 151 I N 1.219 121.808 120.570 0.031 0.000 2.163 151 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 151 I C 2.606 178.759 176.117 0.060 0.000 1.085 151 I CA 1.259 62.603 61.300 0.074 0.000 1.347 151 I CB -0.491 37.576 38.000 0.111 0.000 1.044 151 I HN 0.159 nan 8.210 nan 0.000 0.408 152 A N 0.809 123.613 122.820 -0.026 0.000 1.877 152 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 152 A C 2.556 179.829 177.584 -0.517 0.000 1.186 152 A CA 1.836 53.655 52.037 -0.364 0.000 0.620 152 A CB -0.928 17.814 19.000 -0.429 0.000 0.822 152 A HN 0.429 nan 8.150 nan 0.000 0.443 153 A N -0.150 122.374 122.820 -0.493 0.000 1.978 153 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 153 A C 1.939 179.449 177.584 -0.122 0.000 1.170 153 A CA 1.722 53.623 52.037 -0.227 0.000 0.636 153 A CB -0.535 18.504 19.000 0.065 0.000 0.810 153 A HN 0.597 nan 8.150 nan 0.000 0.448 154 N N -0.373 118.270 118.700 -0.096 0.000 2.368 154 N HA 0.048 4.788 4.740 -0.000 0.000 0.176 154 N C 1.914 177.374 175.510 -0.085 0.000 1.021 154 N CA 1.080 54.093 53.050 -0.063 0.000 0.888 154 N CB -0.183 38.299 38.487 -0.009 0.000 0.995 154 N HN 0.452 nan 8.380 nan 0.000 0.437 155 A N 0.937 123.699 122.820 -0.096 0.000 1.897 155 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 155 A C 2.466 179.821 177.584 -0.382 0.000 1.181 155 A CA 0.973 52.925 52.037 -0.143 0.000 0.620 155 A CB -0.685 18.338 19.000 0.039 0.000 0.821 155 A HN 0.047 nan 8.150 nan 0.000 0.443 156 V N 0.661 120.316 119.914 -0.432 0.000 2.295 156 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 156 V C 2.169 178.075 176.094 -0.314 0.000 1.049 156 V CA 2.371 64.394 62.300 -0.461 0.000 1.024 156 V CB -1.075 30.560 31.823 -0.313 0.000 0.648 156 V HN 0.620 nan 8.190 nan 0.000 0.447 157 N N 0.151 118.710 118.700 -0.236 0.000 2.520 157 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 157 N C 1.653 177.047 175.510 -0.192 0.000 1.068 157 N CA 0.971 53.879 53.050 -0.237 0.000 0.911 157 N CB -0.150 38.194 38.487 -0.239 0.000 0.961 157 N HN 0.500 nan 8.380 nan 0.000 0.446 158 G N 0.028 108.759 108.800 -0.115 0.000 2.453 158 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.215 158 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.215 158 G C 1.291 176.220 174.900 0.048 0.000 1.147 158 G CA 0.107 45.255 45.100 0.080 0.000 0.802 158 G HN 0.130 nan 8.290 nan 0.000 0.535 159 I N 1.117 121.601 120.570 -0.143 0.000 2.179 159 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 159 I C 2.897 178.918 176.117 -0.160 0.000 1.088 159 I CA 0.662 61.867 61.300 -0.159 0.000 1.357 159 I CB -1.198 36.629 38.000 -0.288 0.000 1.051 159 I HN 0.004 nan 8.210 nan 0.000 0.409 160 V N 1.037 120.813 119.914 -0.229 0.000 2.220 160 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 160 V C 2.627 178.474 176.094 -0.412 0.000 1.049 160 V CA 2.634 64.760 62.300 -0.290 0.000 1.003 160 V CB -1.049 30.585 31.823 -0.314 0.000 0.634 160 V HN 0.422 nan 8.190 nan 0.000 0.444 161 T N -0.073 114.218 114.554 -0.437 0.000 2.720 161 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 161 T C 1.021 175.307 174.700 -0.690 0.000 1.037 161 T CA 1.736 63.452 62.100 -0.640 0.000 1.144 161 T CB -0.341 68.069 68.868 -0.763 0.000 0.864 161 T HN 0.427 nan 8.240 nan 0.000 0.444 162 F N 0.694 120.542 119.950 -0.170 0.000 2.850 162 F HA 0.360 4.887 4.527 -0.000 0.000 0.306 162 F C 1.482 177.242 175.800 -0.066 0.000 1.162 162 F CA -0.379 57.570 58.000 -0.086 0.000 1.327 162 F CB 0.198 39.160 39.000 -0.063 0.000 0.953 162 F HN -0.039 nan 8.300 nan 0.000 0.507 163 T N -2.969 111.596 114.554 0.018 0.000 2.975 163 T HA 0.036 4.386 4.350 -0.000 0.000 0.261 163 T C 1.520 176.265 174.700 0.076 0.000 0.984 163 T CA 0.098 62.224 62.100 0.043 0.000 0.911 163 T CB -0.241 68.627 68.868 0.000 0.000 1.127 163 T HN 0.328 nan 8.240 nan 0.000 0.514 164 H N 2.322 121.391 119.070 -0.000 0.000 2.371 164 H HA -0.272 4.284 4.556 -0.000 0.000 0.274 164 H C 2.399 177.739 175.328 0.020 0.000 1.152 164 H CA 2.095 58.133 56.048 -0.016 0.000 1.118 164 H CB 0.203 29.920 29.762 -0.074 0.000 1.372 164 H HN 0.423 nan 8.280 nan 0.000 0.466 165 E N 1.618 121.913 120.200 0.159 0.000 2.130 165 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 165 E C 0.823 177.479 176.600 0.093 0.000 0.998 165 E CA 0.911 57.369 56.400 0.096 0.000 0.806 165 E CB -0.436 29.308 29.700 0.073 0.000 0.738 165 E HN 0.518 nan 8.360 nan 0.000 0.459 166 Q N 1.870 121.728 119.800 0.097 0.000 2.540 166 Q HA 0.045 4.385 4.340 -0.000 0.000 0.256 166 Q C 0.428 176.490 176.000 0.104 0.000 1.084 166 Q CA 0.188 56.041 55.803 0.084 0.000 0.956 166 Q CB 0.303 29.083 28.738 0.070 0.000 1.303 166 Q HN 0.432 nan 8.270 nan 0.000 0.509 167 N N 2.137 120.884 118.700 0.078 0.000 2.470 167 N HA -0.046 4.694 4.740 -0.000 0.000 0.268 167 N C 0.807 176.350 175.510 0.055 0.000 1.136 167 N CA -0.147 52.948 53.050 0.075 0.000 0.961 167 N CB 0.529 39.045 38.487 0.049 0.000 1.067 167 N HN 0.800 nan 8.380 nan 0.000 0.468 168 I N 3.157 123.753 120.570 0.042 0.000 2.231 168 I HA -0.432 3.738 4.170 -0.000 0.000 0.251 168 I C 1.898 177.974 176.117 -0.069 0.000 1.076 168 I CA 1.658 62.904 61.300 -0.090 0.000 1.347 168 I CB -0.298 37.493 38.000 -0.349 0.000 1.038 168 I HN 0.742 nan 8.210 nan 0.000 0.429 169 N N 0.302 118.982 118.700 -0.033 0.000 2.166 169 N HA -0.285 4.455 4.740 -0.000 0.000 0.186 169 N C 1.818 177.330 175.510 0.003 0.000 1.019 169 N CA 1.649 54.690 53.050 -0.016 0.000 0.856 169 N CB -0.034 38.451 38.487 -0.003 0.000 0.993 169 N HN 0.552 nan 8.380 nan 0.000 0.426 170 E N 0.549 120.759 120.200 0.016 0.000 2.299 170 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 170 E C 1.851 178.469 176.600 0.031 0.000 0.998 170 E CA 0.270 56.687 56.400 0.028 0.000 0.851 170 E CB 0.237 29.958 29.700 0.035 0.000 0.795 170 E HN 0.278 nan 8.360 nan 0.000 0.492 171 R N 0.447 120.962 120.500 0.025 0.000 2.062 171 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 171 R C 2.395 178.700 176.300 0.008 0.000 1.128 171 R CA 1.386 57.498 56.100 0.021 0.000 0.960 171 R CB -0.532 29.787 30.300 0.033 0.000 0.855 171 R HN 0.311 nan 8.270 nan 0.000 0.432 172 I N 1.243 121.810 120.570 -0.004 0.000 2.454 172 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 172 I C 2.599 178.738 176.117 0.037 0.000 1.156 172 I CA 1.059 62.362 61.300 0.004 0.000 1.433 172 I CB -0.333 37.663 38.000 -0.008 0.000 1.082 172 I HN -0.017 nan 8.210 nan 0.000 0.432 173 K N 1.474 121.897 120.400 0.038 0.000 2.025 173 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 173 K C 2.108 178.754 176.600 0.077 0.000 1.049 173 K CA 1.461 57.782 56.287 0.057 0.000 0.933 173 K CB -0.425 32.103 32.500 0.047 0.000 0.714 173 K HN 0.312 nan 8.250 nan 0.000 0.438 174 L N 0.226 121.489 121.223 0.066 0.000 2.017 174 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 174 L C 2.689 179.623 176.870 0.106 0.000 1.073 174 L CA 1.278 56.166 54.840 0.080 0.000 0.745 174 L CB -0.420 41.671 42.059 0.053 0.000 0.894 174 L HN 0.188 nan 8.230 nan 0.000 0.432 175 M N 0.342 119.982 119.600 0.068 0.000 2.082 175 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 175 M C 1.952 178.363 176.300 0.186 0.000 1.069 175 M CA 1.857 57.198 55.300 0.069 0.000 1.102 175 M CB -0.457 32.144 32.600 0.001 0.000 1.336 175 M HN 0.170 nan 8.290 nan 0.000 0.404 176 N N -0.193 118.624 118.700 0.195 0.000 2.244 176 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 176 N C 1.662 177.368 175.510 0.326 0.000 1.016 176 N CA 1.067 54.301 53.050 0.306 0.000 0.866 176 N CB -0.364 38.292 38.487 0.281 0.000 0.980 176 N HN 0.281 nan 8.380 nan 0.000 0.430 177 K N 1.085 121.632 120.400 0.245 0.000 2.057 177 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 177 K C 1.805 178.543 176.600 0.230 0.000 1.049 177 K CA 0.787 57.203 56.287 0.215 0.000 0.931 177 K CB -0.665 31.934 32.500 0.166 0.000 0.714 177 K HN 0.112 nan 8.250 nan 0.000 0.440 178 F N 0.780 120.795 119.950 0.108 0.000 2.014 178 F HA -0.186 4.341 4.527 -0.000 0.000 0.295 178 F C 2.040 177.925 175.800 0.142 0.000 1.145 178 F CA 2.176 60.242 58.000 0.109 0.000 1.178 178 F CB -0.914 38.120 39.000 0.056 0.000 0.972 178 F HN 0.010 nan 8.300 nan 0.000 0.476 179 S N 0.019 115.904 115.700 0.308 0.000 2.432 179 S HA -0.409 4.061 4.470 -0.000 0.000 0.243 179 S C 1.941 176.489 174.600 -0.088 0.000 1.069 179 S CA 1.888 60.150 58.200 0.102 0.000 1.047 179 S CB -0.727 62.392 63.200 -0.136 0.000 0.854 179 S HN 0.710 nan 8.310 nan 0.000 0.474 180 Q N 0.449 120.260 119.800 0.018 0.000 2.089 180 Q HA 0.024 4.364 4.340 -0.000 0.000 0.195 180 Q C 2.159 178.177 176.000 0.028 0.000 0.963 180 Q CA 0.943 56.807 55.803 0.101 0.000 0.834 180 Q CB -0.202 28.707 28.738 0.286 0.000 0.906 180 Q HN 0.530 nan 8.270 nan 0.000 0.452 181 I N 0.645 121.209 120.570 -0.010 0.000 2.118 181 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 181 I C 2.249 178.280 176.117 -0.143 0.000 1.070 181 I CA 1.463 62.725 61.300 -0.062 0.000 1.327 181 I CB -0.384 37.580 38.000 -0.060 0.000 1.034 181 I HN 0.264 nan 8.210 nan 0.000 0.405 182 F N 1.075 120.761 119.950 -0.439 0.000 2.026 182 F HA -0.280 4.247 4.527 -0.000 0.000 0.296 182 F C 2.275 177.861 175.800 -0.356 0.000 1.133 182 F CA 1.677 59.384 58.000 -0.488 0.000 1.188 182 F CB -0.454 38.086 39.000 -0.767 0.000 0.968 182 F HN -0.121 nan 8.300 nan 0.000 0.476 183 L N 0.878 122.090 121.223 -0.017 0.000 2.137 183 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 183 L C 2.107 178.910 176.870 -0.111 0.000 1.085 183 L CA 1.876 56.633 54.840 -0.137 0.000 0.760 183 L CB -1.353 40.647 42.059 -0.097 0.000 0.893 183 L HN 0.304 nan 8.230 nan 0.000 0.434 184 N N -1.268 117.385 118.700 -0.079 0.000 2.062 184 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 184 N C 1.709 177.146 175.510 -0.122 0.000 1.042 184 N CA 0.952 53.970 53.050 -0.055 0.000 0.845 184 N CB -0.297 38.174 38.487 -0.028 0.000 1.024 184 N HN 0.430 nan 8.380 nan 0.000 0.424 185 G N 0.883 109.562 108.800 -0.202 0.000 2.564 185 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 185 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 185 G C 1.419 176.144 174.900 -0.292 0.000 1.124 185 G CA 0.196 45.150 45.100 -0.244 0.000 0.764 185 G HN 0.217 nan 8.290 nan 0.000 0.550 186 L N -0.063 120.968 121.223 -0.320 0.000 2.127 186 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 186 L C 2.166 178.939 176.870 -0.162 0.000 1.080 186 L CA 0.431 55.077 54.840 -0.325 0.000 0.768 186 L CB -0.420 41.385 42.059 -0.423 0.000 0.924 186 L HN 0.332 nan 8.230 nan 0.000 0.444 187 S N 0.000 115.651 115.700 -0.081 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 187 S CB 0.000 63.236 63.200 0.060 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517