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 3btj_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEQSKW 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 0.000 175.528 175.510 0.030 0.000 1.280 2 N CA 0.000 53.064 53.050 0.024 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 L N 0.284 121.520 121.223 0.021 0.000 3.188 3 L HA 0.225 4.564 4.340 -0.001 0.000 0.327 3 L C 1.415 178.292 176.870 0.011 0.000 1.009 3 L CA 0.517 55.382 54.840 0.042 0.000 1.373 3 L CB -0.820 41.292 42.059 0.089 0.000 2.331 3 L HN 0.668 nan 8.230 nan 0.000 0.594 4 K N 0.320 120.647 120.400 -0.121 0.000 2.116 4 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 4 K C 1.024 177.657 176.600 0.056 0.000 1.052 4 K CA 1.477 57.627 56.287 -0.228 0.000 0.952 4 K CB 0.219 32.329 32.500 -0.650 0.000 0.729 4 K HN 0.260 nan 8.250 nan 0.000 0.446 5 D N 1.063 121.475 120.400 0.020 0.000 2.183 5 D HA -0.129 4.511 4.640 -0.001 0.000 0.203 5 D C 1.778 178.105 176.300 0.046 0.000 0.969 5 D CA 0.831 54.861 54.000 0.051 0.000 0.842 5 D CB 0.089 40.908 40.800 0.032 0.000 0.957 5 D HN 0.115 nan 8.370 nan 0.000 0.484 6 K N 1.322 121.745 120.400 0.039 0.000 1.991 6 K HA -0.130 4.190 4.320 -0.001 0.000 0.212 6 K C 2.002 178.620 176.600 0.030 0.000 1.049 6 K CA 0.832 57.139 56.287 0.032 0.000 0.932 6 K CB -0.466 32.056 32.500 0.037 0.000 0.717 6 K HN -0.036 nan 8.250 nan 0.000 0.441 7 I N 1.061 121.668 120.570 0.062 0.000 2.091 7 I HA -0.302 3.868 4.170 -0.001 0.000 0.239 7 I C 2.336 178.424 176.117 -0.049 0.000 1.061 7 I CA 1.493 62.815 61.300 0.037 0.000 1.317 7 I CB -1.130 36.963 38.000 0.155 0.000 1.031 7 I HN 0.218 nan 8.210 nan 0.000 0.401 8 L N 0.414 121.620 121.223 -0.028 0.000 2.137 8 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 8 L C 2.558 179.408 176.870 -0.034 0.000 1.085 8 L CA 1.639 56.438 54.840 -0.068 0.000 0.760 8 L CB -0.957 41.115 42.059 0.022 0.000 0.893 8 L HN 0.356 nan 8.230 nan 0.000 0.434 9 G N -1.106 107.686 108.800 -0.013 0.000 2.417 9 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.212 9 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.212 9 G C 1.546 176.423 174.900 -0.038 0.000 1.187 9 G CA 0.586 45.678 45.100 -0.013 0.000 0.804 9 G HN 0.130 nan 8.290 nan 0.000 0.534 10 V N 2.044 121.930 119.914 -0.047 0.000 2.252 10 V HA -0.223 3.897 4.120 -0.001 0.000 0.249 10 V C 3.386 179.400 176.094 -0.135 0.000 1.056 10 V CA 2.311 64.567 62.300 -0.073 0.000 1.022 10 V CB -1.119 30.666 31.823 -0.063 0.000 0.641 10 V HN 0.467 nan 8.190 nan 0.000 0.445 11 A N -0.202 122.514 122.820 -0.173 0.000 1.892 11 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 11 A C 2.360 179.785 177.584 -0.264 0.000 1.188 11 A CA 2.498 54.333 52.037 -0.336 0.000 0.631 11 A CB -0.608 18.239 19.000 -0.254 0.000 0.822 11 A HN 0.574 nan 8.150 nan 0.000 0.447 12 K N -0.680 119.703 120.400 -0.028 0.000 2.009 12 K HA -0.262 4.057 4.320 -0.001 0.000 0.210 12 K C 2.037 178.664 176.600 0.044 0.000 1.049 12 K CA 1.951 58.292 56.287 0.090 0.000 0.929 12 K CB -0.200 32.320 32.500 0.034 0.000 0.714 12 K HN 0.338 nan 8.250 nan 0.000 0.440 13 E N 0.947 121.131 120.200 -0.027 0.000 2.085 13 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 13 E C 1.998 178.571 176.600 -0.044 0.000 0.994 13 E CA 1.296 57.676 56.400 -0.032 0.000 0.801 13 E CB -0.220 29.454 29.700 -0.044 0.000 0.743 13 E HN 0.371 nan 8.360 nan 0.000 0.453 14 L N -0.867 120.281 121.223 -0.126 0.000 2.027 14 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 14 L C 2.347 179.169 176.870 -0.080 0.000 1.074 14 L CA 1.141 55.883 54.840 -0.164 0.000 0.745 14 L CB -0.489 41.387 42.059 -0.305 0.000 0.898 14 L HN 0.175 nan 8.230 nan 0.000 0.433 15 F N 0.023 119.996 119.950 0.039 0.000 2.192 15 F HA -0.275 4.252 4.527 -0.001 0.000 0.301 15 F C 2.340 178.177 175.800 0.062 0.000 1.079 15 F CA 0.933 58.993 58.000 0.101 0.000 1.303 15 F CB -0.238 38.917 39.000 0.257 0.000 1.024 15 F HN 0.039 nan 8.300 nan 0.000 0.494 16 I N -0.241 120.442 120.570 0.188 0.000 2.406 16 I HA -0.232 3.938 4.170 -0.001 0.000 0.249 16 I C 2.384 178.528 176.117 0.046 0.000 1.122 16 I CA 1.181 62.526 61.300 0.076 0.000 1.431 16 I CB -0.372 37.641 38.000 0.021 0.000 1.087 16 I HN 0.027 nan 8.210 nan 0.000 0.424 17 K N 0.719 121.141 120.400 0.037 0.000 2.243 17 K HA -0.039 4.280 4.320 -0.001 0.000 0.201 17 K C 1.140 177.757 176.600 0.028 0.000 1.051 17 K CA 1.049 57.349 56.287 0.022 0.000 0.970 17 K CB 0.276 32.775 32.500 -0.001 0.000 0.755 17 K HN 0.328 nan 8.250 nan 0.000 0.465 18 N N -0.666 118.060 118.700 0.043 0.000 2.211 18 N HA 0.111 4.851 4.740 -0.001 0.000 0.216 18 N C 0.255 175.811 175.510 0.077 0.000 1.240 18 N CA 0.724 53.799 53.050 0.042 0.000 0.895 18 N CB 1.618 40.113 38.487 0.012 0.000 1.102 18 N HN 0.256 nan 8.380 nan 0.000 0.498 19 G N 1.008 109.892 108.800 0.141 0.000 2.655 19 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.680 19 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.680 19 G C -0.057 175.008 174.900 0.275 0.000 1.302 19 G CA -0.132 45.072 45.100 0.174 0.000 0.872 19 G HN 0.102 nan 8.290 nan 0.000 0.540 20 Y N 1.198 121.527 120.300 0.048 0.000 2.220 20 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 20 Y C 2.788 178.732 175.900 0.072 0.000 1.129 20 Y CA 2.549 60.626 58.100 -0.039 0.000 1.161 20 Y CB -0.062 38.147 38.460 -0.419 0.000 0.997 20 Y HN 0.514 nan 8.280 nan 0.000 0.522 21 N N 0.199 118.923 118.700 0.040 0.000 2.171 21 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 21 N C 1.925 177.404 175.510 -0.053 0.000 1.021 21 N CA 1.337 54.366 53.050 -0.035 0.000 0.854 21 N CB -0.716 37.785 38.487 0.024 0.000 0.994 21 N HN 0.423 nan 8.380 nan 0.000 0.426 22 A N 0.396 123.209 122.820 -0.013 0.000 2.121 22 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 22 A C 0.927 178.483 177.584 -0.048 0.000 1.154 22 A CA 0.829 52.854 52.037 -0.021 0.000 0.679 22 A CB -0.398 18.601 19.000 -0.002 0.000 0.795 22 A HN 0.159 nan 8.150 nan 0.000 0.458 23 T N 1.572 116.088 114.554 -0.064 0.000 2.743 23 T HA 0.467 4.817 4.350 -0.001 0.000 0.293 23 T C 0.157 174.767 174.700 -0.150 0.000 0.945 23 T CA 0.238 62.262 62.100 -0.128 0.000 1.030 23 T CB 0.999 69.738 68.868 -0.215 0.000 0.912 23 T HN 0.469 nan 8.240 nan 0.000 0.483 24 T N -0.839 113.639 114.554 -0.127 0.000 2.918 24 T HA 0.394 4.744 4.350 -0.001 0.000 0.286 24 T C 1.773 176.423 174.700 -0.082 0.000 1.026 24 T CA -0.488 61.558 62.100 -0.089 0.000 1.031 24 T CB 1.420 70.259 68.868 -0.047 0.000 1.046 24 T HN 0.525 nan 8.240 nan 0.000 0.479 25 T N -0.195 114.336 114.554 -0.038 0.000 2.720 25 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 25 T C 2.328 177.034 174.700 0.009 0.000 1.037 25 T CA 1.660 63.754 62.100 -0.011 0.000 1.144 25 T CB -1.482 67.410 68.868 0.040 0.000 0.864 25 T HN 0.900 nan 8.240 nan 0.000 0.444 26 G N 1.306 110.121 108.800 0.024 0.000 2.574 26 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.220 26 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.220 26 G C 1.455 176.355 174.900 -0.001 0.000 1.173 26 G CA 1.265 46.381 45.100 0.026 0.000 0.772 26 G HN 0.709 nan 8.290 nan 0.000 0.585 27 E N -0.005 120.177 120.200 -0.031 0.000 2.072 27 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 27 E C 2.633 179.196 176.600 -0.061 0.000 0.985 27 E CA 0.639 57.011 56.400 -0.048 0.000 0.801 27 E CB -0.192 29.466 29.700 -0.070 0.000 0.750 27 E HN 0.548 nan 8.360 nan 0.000 0.452 28 I N 0.593 121.108 120.570 -0.091 0.000 2.194 28 I HA -0.307 3.863 4.170 -0.001 0.000 0.246 28 I C 2.357 178.450 176.117 -0.040 0.000 1.093 28 I CA 0.858 62.093 61.300 -0.108 0.000 1.355 28 I CB -0.284 37.626 38.000 -0.149 0.000 1.046 28 I HN 0.092 nan 8.210 nan 0.000 0.413 29 V N 1.821 121.736 119.914 0.002 0.000 2.221 29 V HA -0.284 3.836 4.120 -0.001 0.000 0.242 29 V C 2.432 178.543 176.094 0.028 0.000 1.041 29 V CA 2.371 64.696 62.300 0.042 0.000 0.995 29 V CB -0.809 31.059 31.823 0.074 0.000 0.635 29 V HN 0.530 nan 8.190 nan 0.000 0.448 30 K N 0.126 120.537 120.400 0.018 0.000 2.442 30 K HA -0.166 4.154 4.320 -0.001 0.000 0.199 30 K C 1.762 178.363 176.600 0.002 0.000 1.044 30 K CA 1.508 57.803 56.287 0.012 0.000 0.941 30 K CB -0.282 32.223 32.500 0.008 0.000 0.759 30 K HN 0.335 nan 8.250 nan 0.000 0.472 31 L N 1.407 122.625 121.223 -0.009 0.000 2.529 31 L HA 0.094 4.434 4.340 -0.001 0.000 0.223 31 L C 1.397 178.261 176.870 -0.011 0.000 1.113 31 L CA 0.860 55.690 54.840 -0.017 0.000 0.861 31 L CB 0.466 42.503 42.059 -0.037 0.000 1.012 31 L HN 0.390 nan 8.230 nan 0.000 0.461 32 S N -2.378 113.322 115.700 0.001 0.000 2.578 32 S HA 0.196 4.666 4.470 -0.001 0.000 0.231 32 S C 0.238 174.855 174.600 0.028 0.000 0.994 32 S CA -0.414 57.794 58.200 0.013 0.000 0.956 32 S CB -0.233 62.978 63.200 0.020 0.000 0.870 32 S HN 0.377 nan 8.310 nan 0.000 0.494 33 E N 0.700 120.915 120.200 0.025 0.000 2.291 33 E HA -0.151 4.199 4.350 -0.001 0.000 0.181 33 E C -0.319 176.309 176.600 0.046 0.000 1.480 33 E CA 0.637 57.055 56.400 0.030 0.000 0.674 33 E CB -1.740 27.974 29.700 0.024 0.000 1.108 33 E HN 0.507 nan 8.360 nan 0.000 0.357 34 S N -0.454 115.280 115.700 0.056 0.000 2.843 34 S HA 0.695 5.165 4.470 -0.001 0.000 0.301 34 S C -1.298 173.349 174.600 0.078 0.000 1.206 34 S CA 0.023 58.270 58.200 0.078 0.000 0.875 34 S CB 2.321 65.590 63.200 0.115 0.000 1.248 34 S HN 0.268 nan 8.310 nan 0.000 0.555 35 S N 0.222 115.981 115.700 0.100 0.000 2.532 35 S HA 0.455 4.925 4.470 -0.001 0.000 0.301 35 S C 0.673 175.359 174.600 0.145 0.000 1.083 35 S CA -0.492 57.762 58.200 0.091 0.000 1.025 35 S CB 1.590 64.825 63.200 0.058 0.000 1.056 35 S HN 0.761 nan 8.310 nan 0.000 0.494 36 K N 3.121 123.605 120.400 0.140 0.000 2.009 36 K HA -0.051 4.269 4.320 -0.001 0.000 0.210 36 K C 1.904 178.687 176.600 0.306 0.000 1.049 36 K CA 1.909 58.339 56.287 0.239 0.000 0.929 36 K CB -1.059 31.554 32.500 0.188 0.000 0.714 36 K HN 0.800 nan 8.250 nan 0.000 0.440 37 G N 1.255 110.107 108.800 0.087 0.000 2.479 37 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.220 37 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.220 37 G C 1.398 176.402 174.900 0.174 0.000 1.115 37 G CA 0.818 45.925 45.100 0.012 0.000 0.757 37 G HN 0.389 nan 8.290 nan 0.000 0.560 38 N N 0.384 119.197 118.700 0.188 0.000 2.216 38 N HA 0.023 4.763 4.740 -0.001 0.000 0.183 38 N C 2.195 177.934 175.510 0.381 0.000 1.017 38 N CA 0.559 53.740 53.050 0.218 0.000 0.861 38 N CB -0.134 38.462 38.487 0.182 0.000 0.986 38 N HN 0.376 nan 8.380 nan 0.000 0.428 39 L N 0.124 121.605 121.223 0.431 0.000 2.017 39 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 39 L C 1.915 179.077 176.870 0.486 0.000 1.073 39 L CA 1.324 56.461 54.840 0.495 0.000 0.745 39 L CB -0.395 41.883 42.059 0.365 0.000 0.894 39 L HN 0.138 nan 8.230 nan 0.000 0.432 40 Y N -1.695 118.754 120.300 0.248 0.000 2.224 40 Y HA -0.314 4.236 4.550 -0.001 0.000 0.289 40 Y C 2.376 178.359 175.900 0.139 0.000 1.146 40 Y CA 1.509 59.727 58.100 0.196 0.000 1.182 40 Y CB -1.102 37.444 38.460 0.144 0.000 0.983 40 Y HN 0.230 nan 8.280 nan 0.000 0.524 41 Y N 0.107 120.498 120.300 0.151 0.000 2.193 41 Y HA -0.309 4.241 4.550 -0.000 0.000 0.285 41 Y C 2.314 178.068 175.900 -0.243 0.000 1.166 41 Y CA 1.978 60.028 58.100 -0.083 0.000 1.181 41 Y CB -0.437 37.904 38.460 -0.199 0.000 0.976 41 Y HN 0.210 nan 8.280 nan 0.000 0.520 42 H N -2.582 116.350 119.070 -0.231 0.000 2.516 42 H HA 0.119 4.675 4.556 -0.001 0.000 0.284 42 H C 0.873 175.643 175.328 -0.929 0.000 0.999 42 H CA 1.380 56.985 56.048 -0.738 0.000 1.303 42 H CB -0.024 29.120 29.762 -1.030 0.000 1.452 42 H HN 0.425 nan 8.280 nan 0.000 0.530 43 F N -0.543 119.477 119.950 0.117 0.000 2.817 43 F HA 0.222 4.748 4.527 -0.001 0.000 0.333 43 F C 1.175 176.991 175.800 0.027 0.000 1.085 43 F CA -0.204 57.832 58.000 0.060 0.000 1.170 43 F CB 0.790 39.828 39.000 0.064 0.000 1.066 43 F HN -0.160 nan 8.300 nan 0.000 0.564 44 K N -0.592 119.909 120.400 0.169 0.000 8.125 44 K HA -0.232 4.088 4.320 -0.001 0.000 0.489 44 K C 0.600 177.212 176.600 0.019 0.000 0.360 44 K CA 1.789 58.155 56.287 0.131 0.000 1.963 44 K CB -1.272 31.289 32.500 0.102 0.000 0.652 44 K HN 0.272 nan 8.250 nan 0.000 0.914 45 T N -0.813 113.745 114.554 0.006 0.000 2.916 45 T HA 0.412 4.762 4.350 -0.001 0.000 0.305 45 T C 0.262 174.964 174.700 0.005 0.000 1.119 45 T CA -0.248 61.803 62.100 -0.081 0.000 1.008 45 T CB 1.992 70.871 68.868 0.018 0.000 1.129 45 T HN 0.305 nan 8.240 nan 0.000 0.480 46 K N 1.257 121.654 120.400 -0.005 0.000 2.044 46 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 46 K C 1.849 178.633 176.600 0.307 0.000 1.049 46 K CA 2.737 59.110 56.287 0.142 0.000 0.927 46 K CB -0.149 32.439 32.500 0.146 0.000 0.713 46 K HN 0.767 nan 8.250 nan 0.000 0.443 47 E N 0.483 120.886 120.200 0.338 0.000 2.130 47 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 47 E C 1.621 178.367 176.600 0.244 0.000 0.998 47 E CA 2.108 58.748 56.400 0.399 0.000 0.806 47 E CB -0.509 29.191 29.700 0.000 0.000 0.738 47 E HN 0.335 nan 8.360 nan 0.000 0.459 48 N N -0.625 118.162 118.700 0.146 0.000 2.207 48 N HA -0.062 4.678 4.740 -0.001 0.000 0.182 48 N C 1.524 177.099 175.510 0.108 0.000 1.020 48 N CA 0.961 54.079 53.050 0.115 0.000 0.858 48 N CB -0.220 38.337 38.487 0.117 0.000 0.991 48 N HN 0.272 nan 8.380 nan 0.000 0.427 49 L N 0.062 121.345 121.223 0.100 0.000 1.990 49 L HA -0.094 4.246 4.340 -0.001 0.000 0.213 49 L C 1.938 178.789 176.870 -0.033 0.000 1.072 49 L CA 1.757 56.546 54.840 -0.086 0.000 0.755 49 L CB -1.392 40.564 42.059 -0.171 0.000 0.889 49 L HN 0.258 nan 8.230 nan 0.000 0.432 50 F N -0.403 119.486 119.950 -0.102 0.000 2.091 50 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 50 F C 2.205 177.756 175.800 -0.415 0.000 1.103 50 F CA 1.989 59.785 58.000 -0.339 0.000 1.228 50 F CB -0.241 38.396 39.000 -0.605 0.000 0.984 50 F HN 0.105 nan 8.300 nan 0.000 0.477 51 L N 0.041 121.097 121.223 -0.277 0.000 2.079 51 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 51 L C 2.488 179.241 176.870 -0.196 0.000 1.081 51 L CA 1.872 56.548 54.840 -0.273 0.000 0.752 51 L CB -0.696 41.322 42.059 -0.067 0.000 0.896 51 L HN 0.290 nan 8.230 nan 0.000 0.433 52 E N 0.634 120.770 120.200 -0.106 0.000 2.028 52 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 52 E C 2.337 178.875 176.600 -0.104 0.000 0.988 52 E CA 1.191 57.568 56.400 -0.039 0.000 0.799 52 E CB -0.037 29.710 29.700 0.078 0.000 0.755 52 E HN 0.405 nan 8.360 nan 0.000 0.447 53 I N 0.784 121.250 120.570 -0.173 0.000 2.145 53 I HA -0.320 3.850 4.170 -0.001 0.000 0.244 53 I C 2.486 178.454 176.117 -0.249 0.000 1.075 53 I CA 0.805 61.991 61.300 -0.190 0.000 1.332 53 I CB -0.299 37.571 38.000 -0.217 0.000 1.033 53 I HN 0.244 nan 8.210 nan 0.000 0.410 54 L N 0.704 121.668 121.223 -0.431 0.000 2.083 54 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 54 L C 2.196 178.990 176.870 -0.127 0.000 1.083 54 L CA 1.780 56.397 54.840 -0.373 0.000 0.752 54 L CB -0.886 40.857 42.059 -0.527 0.000 0.899 54 L HN 0.261 nan 8.230 nan 0.000 0.433 55 N N -0.629 118.012 118.700 -0.099 0.000 2.216 55 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 55 N C 1.746 177.257 175.510 0.002 0.000 1.017 55 N CA 1.116 54.151 53.050 -0.026 0.000 0.861 55 N CB 0.063 38.541 38.487 -0.015 0.000 0.986 55 N HN 0.217 nan 8.380 nan 0.000 0.428 56 I N 1.967 122.536 120.570 -0.001 0.000 2.142 56 I HA -0.178 3.992 4.170 -0.001 0.000 0.240 56 I C 2.160 178.317 176.117 0.066 0.000 1.078 56 I CA 1.150 62.468 61.300 0.030 0.000 1.343 56 I CB -1.362 36.662 38.000 0.040 0.000 1.046 56 I HN 0.069 nan 8.210 nan 0.000 0.405 57 E N 0.675 120.932 120.200 0.095 0.000 2.070 57 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 57 E C 2.129 178.866 176.600 0.228 0.000 1.004 57 E CA 1.173 57.700 56.400 0.212 0.000 0.805 57 E CB -0.412 29.386 29.700 0.164 0.000 0.744 57 E HN 0.450 nan 8.360 nan 0.000 0.451 58 Q N 0.406 120.305 119.800 0.165 0.000 2.077 58 Q HA -0.133 4.207 4.340 -0.001 0.000 0.206 58 Q C 2.321 178.371 176.000 0.083 0.000 0.989 58 Q CA 1.981 57.840 55.803 0.093 0.000 0.853 58 Q CB -0.392 28.360 28.738 0.022 0.000 0.907 58 Q HN 0.367 nan 8.270 nan 0.000 0.418 59 S N 0.029 115.752 115.700 0.038 0.000 2.371 59 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 59 S C 1.800 176.362 174.600 -0.063 0.000 1.029 59 S CA 0.912 59.108 58.200 -0.006 0.000 0.978 59 S CB -0.221 62.972 63.200 -0.011 0.000 0.833 59 S HN 0.288 nan 8.310 nan 0.000 0.466 60 K N 0.452 120.779 120.400 -0.121 0.000 2.152 60 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 60 K C 1.985 178.339 176.600 -0.411 0.000 1.048 60 K CA 1.468 57.516 56.287 -0.399 0.000 0.933 60 K CB -0.279 31.788 32.500 -0.723 0.000 0.721 60 K HN 0.716 nan 8.250 nan 0.000 0.447 61 W N 1.901 123.030 121.300 -0.285 0.000 2.476 61 W HA -0.146 4.514 4.660 0.000 0.000 0.281 61 W C 1.734 178.283 176.519 0.050 0.000 1.230 61 W CA 0.859 58.174 57.345 -0.051 0.000 1.287 61 W CB 0.167 29.693 29.460 0.110 0.000 1.108 61 W HN 0.102 nan 8.180 nan 0.000 0.567 62 Q N 1.286 120.975 119.800 -0.185 0.000 2.119 62 Q HA -0.215 4.125 4.340 -0.001 0.000 0.201 62 Q C 2.104 178.001 176.000 -0.171 0.000 0.972 62 Q CA 2.246 57.925 55.803 -0.208 0.000 0.847 62 Q CB -0.452 28.256 28.738 -0.050 0.000 0.903 62 Q HN 0.427 nan 8.270 nan 0.000 0.433 63 E N -0.465 119.642 120.200 -0.155 0.000 2.016 63 E HA -0.236 4.114 4.350 -0.001 0.000 0.190 63 E C 1.945 178.459 176.600 -0.142 0.000 0.985 63 E CA 1.006 57.327 56.400 -0.133 0.000 0.802 63 E CB -0.138 29.488 29.700 -0.122 0.000 0.762 63 E HN 0.486 nan 8.360 nan 0.000 0.448 64 Q N 0.199 119.912 119.800 -0.145 0.000 2.173 64 Q HA -0.235 4.105 4.340 -0.001 0.000 0.208 64 Q C 1.925 177.873 176.000 -0.086 0.000 0.989 64 Q CA 1.901 57.663 55.803 -0.068 0.000 0.872 64 Q CB -0.398 28.377 28.738 0.060 0.000 0.909 64 Q HN 0.596 nan 8.270 nan 0.000 0.420 65 W N 1.071 122.074 121.300 -0.496 0.000 2.436 65 W HA -0.172 4.487 4.660 -0.000 0.000 0.284 65 W C 1.816 178.192 176.519 -0.239 0.000 1.225 65 W CA 1.234 58.297 57.345 -0.470 0.000 1.271 65 W CB 0.093 29.144 29.460 -0.682 0.000 1.114 65 W HN 0.118 nan 8.180 nan 0.000 0.559 66 K N 1.348 121.568 120.400 -0.300 0.000 2.032 66 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 66 K C 2.000 178.400 176.600 -0.333 0.000 1.048 66 K CA 2.117 58.193 56.287 -0.352 0.000 0.927 66 K CB -0.427 31.957 32.500 -0.193 0.000 0.712 66 K HN 0.036 nan 8.250 nan 0.000 0.441 67 K N 0.201 120.468 120.400 -0.222 0.000 2.031 67 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 67 K C 1.953 178.447 176.600 -0.178 0.000 1.049 67 K CA 1.659 57.848 56.287 -0.163 0.000 0.939 67 K CB -0.085 32.361 32.500 -0.090 0.000 0.717 67 K HN 0.302 nan 8.250 nan 0.000 0.438 68 E N 1.245 121.349 120.200 -0.160 0.000 2.427 68 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 68 E C 1.874 178.331 176.600 -0.239 0.000 1.028 68 E CA 0.554 56.892 56.400 -0.104 0.000 0.864 68 E CB 0.016 29.752 29.700 0.060 0.000 0.813 68 E HN 0.454 nan 8.360 nan 0.000 0.514 69 Q N 0.810 120.224 119.800 -0.643 0.000 2.436 69 Q HA -0.053 4.287 4.340 -0.001 0.000 0.209 69 Q C 1.927 177.670 176.000 -0.429 0.000 0.965 69 Q CA 0.738 55.975 55.803 -0.943 0.000 0.910 69 Q CB -0.373 27.286 28.738 -1.797 0.000 0.980 69 Q HN 0.290 nan 8.270 nan 0.000 0.491 70 I N 1.301 121.689 120.570 -0.304 0.000 2.286 70 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 70 I C 1.757 177.809 176.117 -0.108 0.000 1.115 70 I CA 1.262 62.453 61.300 -0.181 0.000 1.392 70 I CB -0.164 37.749 38.000 -0.145 0.000 1.065 70 I HN 0.175 nan 8.210 nan 0.000 0.418 71 K N 1.090 121.441 120.400 -0.082 0.000 2.574 71 K HA 0.086 4.406 4.320 -0.001 0.000 0.193 71 K C 0.372 176.970 176.600 -0.005 0.000 1.035 71 K CA 0.137 56.406 56.287 -0.030 0.000 0.982 71 K CB -0.042 32.455 32.500 -0.004 0.000 0.795 71 K HN 0.250 nan 8.250 nan 0.000 0.491 72 A N 1.469 124.281 122.820 -0.012 0.000 2.311 72 A HA 0.208 4.527 4.320 -0.001 0.000 0.306 72 A C 0.653 178.242 177.584 0.008 0.000 1.189 72 A CA -0.870 51.187 52.037 0.033 0.000 0.791 72 A CB 0.820 19.883 19.000 0.105 0.000 1.172 72 A HN 0.197 nan 8.150 nan 0.000 0.481 73 K N 1.672 122.078 120.400 0.011 0.000 1.995 73 K HA 0.007 4.327 4.320 -0.001 0.000 0.207 73 K C 0.993 177.594 176.600 0.001 0.000 1.041 73 K CA 1.507 57.791 56.287 -0.005 0.000 0.942 73 K CB -0.891 31.603 32.500 -0.010 0.000 0.731 73 K HN 0.640 nan 8.250 nan 0.000 0.439 74 T N -0.488 114.078 114.554 0.020 0.000 2.689 74 T HA 0.104 4.454 4.350 -0.001 0.000 0.308 74 T C 0.645 175.385 174.700 0.066 0.000 1.021 74 T CA -0.106 62.002 62.100 0.013 0.000 0.973 74 T CB 0.564 69.443 68.868 0.019 0.000 1.113 74 T HN 0.212 nan 8.240 nan 0.000 0.522 75 N N -1.049 117.685 118.700 0.056 0.000 2.388 75 N HA 0.134 4.874 4.740 -0.001 0.000 0.176 75 N C 1.858 177.620 175.510 0.421 0.000 1.062 75 N CA -0.127 53.040 53.050 0.195 0.000 0.895 75 N CB -0.114 38.462 38.487 0.148 0.000 1.018 75 N HN 0.614 nan 8.380 nan 0.000 0.456 76 R N 1.364 122.105 120.500 0.401 0.000 2.152 76 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 76 R C 1.309 177.960 176.300 0.586 0.000 1.117 76 R CA 1.303 57.753 56.100 0.584 0.000 0.981 76 R CB 0.098 30.679 30.300 0.469 0.000 0.870 76 R HN 0.314 nan 8.270 nan 0.000 0.451 77 E N -0.150 120.285 120.200 0.392 0.000 2.086 77 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 77 E C 1.742 178.575 176.600 0.388 0.000 0.975 77 E CA 0.830 57.434 56.400 0.341 0.000 0.813 77 E CB 0.225 30.032 29.700 0.179 0.000 0.768 77 E HN 0.274 nan 8.360 nan 0.000 0.457 78 K N 0.237 120.857 120.400 0.367 0.000 2.097 78 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 78 K C 1.982 178.839 176.600 0.427 0.000 1.049 78 K CA 0.877 57.444 56.287 0.467 0.000 0.933 78 K CB -0.207 32.539 32.500 0.411 0.000 0.717 78 K HN 0.064 nan 8.250 nan 0.000 0.442 79 F N 1.300 121.363 119.950 0.188 0.000 2.026 79 F HA -0.272 4.255 4.527 -0.001 0.000 0.296 79 F C 2.029 177.908 175.800 0.131 0.000 1.133 79 F CA 1.418 59.437 58.000 0.032 0.000 1.188 79 F CB -0.843 38.132 39.000 -0.042 0.000 0.968 79 F HN -0.045 nan 8.300 nan 0.000 0.476 80 Y N -0.161 120.219 120.300 0.132 0.000 2.102 80 Y HA -0.308 4.242 4.550 -0.001 0.000 0.280 80 Y C 2.443 178.359 175.900 0.026 0.000 1.178 80 Y CA 2.015 60.143 58.100 0.047 0.000 1.146 80 Y CB -1.081 37.462 38.460 0.138 0.000 0.968 80 Y HN 0.179 nan 8.280 nan 0.000 0.504 81 L N -1.255 120.150 121.223 0.303 0.000 1.989 81 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 81 L C 2.228 179.168 176.870 0.116 0.000 1.071 81 L CA 1.750 56.750 54.840 0.266 0.000 0.749 81 L CB -1.002 41.314 42.059 0.428 0.000 0.890 81 L HN 0.291 nan 8.230 nan 0.000 0.431 82 Y N 0.774 120.929 120.300 -0.241 0.000 2.030 82 Y HA -0.363 4.187 4.550 -0.000 0.000 0.274 82 Y C 2.391 178.108 175.900 -0.305 0.000 1.153 82 Y CA 2.463 60.170 58.100 -0.656 0.000 1.115 82 Y CB -0.665 37.181 38.460 -1.023 0.000 0.969 82 Y HN 0.393 nan 8.280 nan 0.000 0.488 83 N N -0.272 118.334 118.700 -0.158 0.000 2.132 83 N HA -0.253 4.486 4.740 -0.001 0.000 0.191 83 N C 1.771 177.167 175.510 -0.190 0.000 1.015 83 N CA 1.406 54.359 53.050 -0.162 0.000 0.864 83 N CB -0.270 38.106 38.487 -0.186 0.000 1.006 83 N HN 0.547 nan 8.380 nan 0.000 0.430 84 E N 0.895 121.033 120.200 -0.104 0.000 2.028 84 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 84 E C 2.043 178.583 176.600 -0.100 0.000 0.988 84 E CA 0.695 57.061 56.400 -0.056 0.000 0.799 84 E CB 0.019 29.744 29.700 0.043 0.000 0.755 84 E HN 0.300 nan 8.360 nan 0.000 0.447 85 L N 0.781 121.966 121.223 -0.063 0.000 2.187 85 L HA -0.186 4.154 4.340 -0.001 0.000 0.213 85 L C 2.449 179.179 176.870 -0.234 0.000 1.100 85 L CA 0.634 55.481 54.840 0.013 0.000 0.765 85 L CB -0.352 41.869 42.059 0.271 0.000 0.904 85 L HN 0.096 nan 8.230 nan 0.000 0.437 86 S N 0.342 115.723 115.700 -0.532 0.000 2.374 86 S HA -0.182 4.288 4.470 -0.001 0.000 0.227 86 S C 1.955 176.049 174.600 -0.843 0.000 1.037 86 S CA 1.298 58.833 58.200 -1.108 0.000 1.024 86 S CB -0.321 62.155 63.200 -1.207 0.000 0.861 86 S HN 0.358 nan 8.310 nan 0.000 0.456 87 L N 1.078 122.015 121.223 -0.477 0.000 2.201 87 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 87 L C 2.510 179.260 176.870 -0.200 0.000 1.105 87 L CA 1.500 56.159 54.840 -0.300 0.000 0.775 87 L CB -0.664 41.284 42.059 -0.184 0.000 0.913 87 L HN 0.515 nan 8.230 nan 0.000 0.440 88 T N -6.442 108.012 114.554 -0.165 0.000 3.010 88 T HA 0.026 4.375 4.350 -0.001 0.000 0.257 88 T C 0.896 175.565 174.700 -0.051 0.000 1.020 88 T CA -0.092 61.961 62.100 -0.079 0.000 0.938 88 T CB -0.025 68.828 68.868 -0.025 0.000 1.049 88 T HN 0.042 nan 8.240 nan 0.000 0.522 89 T N 2.463 116.962 114.554 -0.092 0.000 2.898 89 T HA 0.128 4.478 4.350 -0.001 0.000 0.301 89 T C 1.101 175.772 174.700 -0.049 0.000 1.049 89 T CA -0.113 61.997 62.100 0.017 0.000 1.095 89 T CB 0.950 69.818 68.868 -0.000 0.000 0.976 89 T HN 0.594 nan 8.240 nan 0.000 0.539 90 E N 1.786 121.946 120.200 -0.068 0.000 2.474 90 E HA 0.092 4.441 4.350 -0.001 0.000 0.195 90 E C -0.650 175.722 176.600 -0.381 0.000 1.039 90 E CA -0.057 56.181 56.400 -0.270 0.000 0.881 90 E CB 0.058 29.512 29.700 -0.409 0.000 0.970 90 E HN 0.638 nan 8.360 nan 0.000 0.486 91 Y N -0.531 119.811 120.300 0.069 0.000 2.420 91 Y HA 0.221 4.770 4.550 -0.000 0.000 0.334 91 Y C 0.533 176.466 175.900 0.055 0.000 1.094 91 Y CA -0.941 57.222 58.100 0.105 0.000 1.126 91 Y CB 0.765 39.386 38.460 0.268 0.000 1.217 91 Y HN -0.004 nan 8.280 nan 0.000 0.462 92 Y N 0.482 120.802 120.300 0.034 0.000 2.703 92 Y HA -0.590 3.960 4.550 -0.000 0.000 0.485 92 Y C 1.545 177.259 175.900 -0.311 0.000 1.040 92 Y CA 2.232 60.223 58.100 -0.182 0.000 3.075 92 Y CB -1.708 36.601 38.460 -0.252 0.000 0.957 92 Y HN 0.680 nan 8.280 nan 0.000 0.576 93 Y N 0.344 120.471 120.300 -0.288 0.000 2.283 93 Y HA -0.208 4.342 4.550 -0.001 0.000 0.285 93 Y C -0.582 175.070 175.900 -0.413 0.000 1.176 93 Y CA 2.040 59.905 58.100 -0.393 0.000 1.229 93 Y CB -1.620 36.636 38.460 -0.339 0.000 0.975 93 Y HN 0.331 nan 8.280 nan 0.000 0.537 94 P HA -0.049 nan 4.420 nan 0.000 0.236 94 P C 0.911 178.070 177.300 -0.235 0.000 1.177 94 P CA 1.188 64.153 63.100 -0.225 0.000 0.773 94 P CB 0.095 31.702 31.700 -0.155 0.000 0.878 95 L N -1.664 119.373 121.223 -0.311 0.000 2.592 95 L HA 0.056 4.396 4.340 -0.001 0.000 0.227 95 L C 2.124 178.830 176.870 -0.273 0.000 1.127 95 L CA 0.175 54.866 54.840 -0.248 0.000 0.884 95 L CB -0.351 41.521 42.059 -0.311 0.000 1.065 95 L HN -0.134 nan 8.230 nan 0.000 0.457 96 Q N 0.612 120.178 119.800 -0.390 0.000 2.082 96 Q HA -0.284 4.056 4.340 -0.001 0.000 0.211 96 Q C 2.016 177.900 176.000 -0.194 0.000 1.002 96 Q CA 1.870 57.462 55.803 -0.352 0.000 0.868 96 Q CB -0.377 28.140 28.738 -0.367 0.000 0.931 96 Q HN 0.376 nan 8.270 nan 0.000 0.414 97 N N -0.856 117.750 118.700 -0.156 0.000 2.036 97 N HA -0.190 4.549 4.740 -0.001 0.000 0.195 97 N C 1.410 176.919 175.510 -0.001 0.000 1.037 97 N CA 1.817 54.826 53.050 -0.068 0.000 0.855 97 N CB -0.207 38.248 38.487 -0.053 0.000 1.033 97 N HN 0.336 nan 8.380 nan 0.000 0.423 98 A N 0.681 123.526 122.820 0.042 0.000 2.014 98 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 98 A C 2.362 179.998 177.584 0.086 0.000 1.163 98 A CA 0.522 52.620 52.037 0.102 0.000 0.652 98 A CB -0.370 18.770 19.000 0.233 0.000 0.808 98 A HN 0.303 nan 8.150 nan 0.000 0.449 99 I N 0.135 120.763 120.570 0.096 0.000 2.252 99 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 99 I C 2.197 178.367 176.117 0.089 0.000 1.102 99 I CA 0.889 62.254 61.300 0.108 0.000 1.385 99 I CB -0.296 37.643 38.000 -0.101 0.000 1.064 99 I HN 0.277 nan 8.210 nan 0.000 0.414 100 I N 0.969 121.544 120.570 0.009 0.000 2.118 100 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 100 I C 2.506 178.661 176.117 0.063 0.000 1.070 100 I CA 1.951 63.261 61.300 0.015 0.000 1.327 100 I CB -1.129 36.871 38.000 -0.001 0.000 1.034 100 I HN 0.383 nan 8.210 nan 0.000 0.405 101 E N 0.592 120.821 120.200 0.047 0.000 2.031 101 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 101 E C 2.177 178.769 176.600 -0.013 0.000 0.994 101 E CA 1.313 57.733 56.400 0.035 0.000 0.800 101 E CB -0.486 29.256 29.700 0.071 0.000 0.752 101 E HN 0.432 nan 8.360 nan 0.000 0.447 102 F N 0.539 120.315 119.950 -0.289 0.000 2.373 102 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 102 F C 1.930 177.654 175.800 -0.126 0.000 1.080 102 F CA 1.078 58.756 58.000 -0.538 0.000 1.417 102 F CB -0.015 38.350 39.000 -1.059 0.000 1.070 102 F HN 0.015 nan 8.300 nan 0.000 0.546 103 Y N 0.377 120.638 120.300 -0.065 0.000 2.343 103 Y HA -0.018 4.532 4.550 -0.001 0.000 0.294 103 Y C 2.703 178.556 175.900 -0.079 0.000 1.122 103 Y CA 1.470 59.541 58.100 -0.049 0.000 1.173 103 Y CB -0.678 37.785 38.460 0.006 0.000 1.077 103 Y HN 0.063 nan 8.280 nan 0.000 0.542 104 T N -1.838 112.734 114.554 0.029 0.000 3.155 104 T HA -0.144 4.205 4.350 -0.001 0.000 0.264 104 T C 1.335 176.052 174.700 0.027 0.000 1.160 104 T CA 1.407 63.477 62.100 -0.051 0.000 1.075 104 T CB -0.331 68.515 68.868 -0.036 0.000 0.921 104 T HN 0.646 nan 8.240 nan 0.000 0.533 105 E N -0.946 119.136 120.200 -0.198 0.000 2.413 105 E HA 0.098 4.448 4.350 -0.001 0.000 0.203 105 E C 0.620 176.797 176.600 -0.706 0.000 0.957 105 E CA -0.089 56.030 56.400 -0.469 0.000 0.950 105 E CB 0.277 29.564 29.700 -0.688 0.000 0.957 105 E HN 0.647 nan 8.360 nan 0.000 0.497 106 Y N -1.159 118.929 120.300 -0.355 0.000 2.471 106 Y HA 0.100 4.650 4.550 -0.000 0.000 0.249 106 Y C 1.071 176.752 175.900 -0.366 0.000 1.116 106 Y CA -0.485 57.369 58.100 -0.410 0.000 1.240 106 Y CB -0.063 38.027 38.460 -0.616 0.000 1.251 106 Y HN 0.189 nan 8.280 nan 0.000 0.527 107 Y N -0.228 119.766 120.300 -0.509 0.000 2.315 107 Y HA -0.136 4.414 4.550 -0.001 0.000 0.288 107 Y C 1.985 177.736 175.900 -0.250 0.000 1.154 107 Y CA 0.702 58.475 58.100 -0.545 0.000 1.229 107 Y CB -0.762 37.219 38.460 -0.798 0.000 0.980 107 Y HN -0.184 nan 8.280 nan 0.000 0.540 108 K N 1.236 121.133 120.400 -0.839 0.000 1.977 108 K HA -0.129 4.190 4.320 -0.001 0.000 0.218 108 K C 1.450 177.868 176.600 -0.304 0.000 1.051 108 K CA 1.757 57.642 56.287 -0.670 0.000 0.953 108 K CB -1.041 31.130 32.500 -0.550 0.000 0.727 108 K HN 0.595 nan 8.250 nan 0.000 0.445 109 T N -1.335 113.106 114.554 -0.189 0.000 2.616 109 T HA -0.030 4.319 4.350 -0.001 0.000 0.327 109 T C 0.919 175.570 174.700 -0.083 0.000 1.049 109 T CA 0.694 62.738 62.100 -0.093 0.000 1.022 109 T CB 0.413 69.266 68.868 -0.025 0.000 1.009 109 T HN 0.283 nan 8.240 nan 0.000 0.535 110 N N -0.803 117.866 118.700 -0.051 0.000 2.557 110 N HA 0.149 4.889 4.740 -0.001 0.000 0.217 110 N C 2.009 177.509 175.510 -0.017 0.000 1.062 110 N CA 0.706 53.737 53.050 -0.031 0.000 0.863 110 N CB -0.173 38.301 38.487 -0.022 0.000 1.390 110 N HN 0.611 nan 8.380 nan 0.000 0.445 111 S N 0.730 116.418 115.700 -0.021 0.000 2.368 111 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 111 S C 1.673 176.266 174.600 -0.012 0.000 1.044 111 S CA 1.244 59.436 58.200 -0.014 0.000 1.062 111 S CB -0.263 62.924 63.200 -0.021 0.000 0.931 111 S HN 0.153 nan 8.310 nan 0.000 0.440 112 I N 1.982 122.527 120.570 -0.041 0.000 2.162 112 I HA -0.049 4.121 4.170 -0.001 0.000 0.238 112 I C 2.373 178.505 176.117 0.025 0.000 1.076 112 I CA 1.451 62.730 61.300 -0.035 0.000 1.353 112 I CB -2.187 35.706 38.000 -0.178 0.000 1.063 112 I HN 0.390 nan 8.210 nan 0.000 0.408 113 N N 1.178 119.877 118.700 -0.002 0.000 2.184 113 N HA -0.243 4.497 4.740 -0.001 0.000 0.190 113 N C 1.727 177.289 175.510 0.087 0.000 1.011 113 N CA 1.560 54.631 53.050 0.035 0.000 0.867 113 N CB 0.021 38.505 38.487 -0.006 0.000 0.993 113 N HN 0.399 nan 8.380 nan 0.000 0.433 114 E N -0.048 120.187 120.200 0.058 0.000 2.031 114 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 114 E C 1.825 178.471 176.600 0.078 0.000 0.994 114 E CA 1.109 57.546 56.400 0.062 0.000 0.800 114 E CB -0.064 29.660 29.700 0.040 0.000 0.752 114 E HN 0.427 nan 8.360 nan 0.000 0.447 115 K N 0.255 120.700 120.400 0.075 0.000 2.152 115 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 115 K C 2.188 178.854 176.600 0.110 0.000 1.048 115 K CA 1.211 57.546 56.287 0.080 0.000 0.933 115 K CB -0.075 32.468 32.500 0.072 0.000 0.721 115 K HN 0.160 nan 8.250 nan 0.000 0.447 116 M N 0.562 120.257 119.600 0.158 0.000 2.099 116 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 116 M C 1.518 177.930 176.300 0.186 0.000 1.067 116 M CA 1.625 57.055 55.300 0.216 0.000 1.124 116 M CB -0.638 32.165 32.600 0.338 0.000 1.353 116 M HN 0.125 nan 8.290 nan 0.000 0.410 117 N N 0.512 119.315 118.700 0.173 0.000 2.289 117 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 117 N C 1.549 177.122 175.510 0.105 0.000 1.016 117 N CA 0.971 54.106 53.050 0.141 0.000 0.872 117 N CB -0.167 38.394 38.487 0.123 0.000 0.973 117 N HN 0.305 nan 8.380 nan 0.000 0.433 118 K N 0.869 121.326 120.400 0.094 0.000 1.985 118 K HA -0.051 4.269 4.320 -0.001 0.000 0.210 118 K C 1.733 178.379 176.600 0.076 0.000 1.047 118 K CA 0.954 57.284 56.287 0.072 0.000 0.932 118 K CB -0.190 32.347 32.500 0.061 0.000 0.716 118 K HN 0.092 nan 8.250 nan 0.000 0.439 119 L N 1.091 122.364 121.223 0.083 0.000 2.012 119 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 119 L C 2.716 179.650 176.870 0.108 0.000 1.073 119 L CA 1.500 56.387 54.840 0.078 0.000 0.748 119 L CB -0.550 41.554 42.059 0.074 0.000 0.891 119 L HN 0.440 nan 8.230 nan 0.000 0.431 120 E N 0.280 120.560 120.200 0.133 0.000 2.171 120 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 120 E C 1.845 178.554 176.600 0.183 0.000 0.997 120 E CA 1.222 57.738 56.400 0.194 0.000 0.810 120 E CB 0.046 29.841 29.700 0.158 0.000 0.738 120 E HN 0.521 nan 8.360 nan 0.000 0.467 121 N N 0.930 119.697 118.700 0.111 0.000 2.058 121 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 121 N C 1.739 177.296 175.510 0.078 0.000 1.037 121 N CA 1.154 54.246 53.050 0.069 0.000 0.848 121 N CB -0.282 38.233 38.487 0.046 0.000 1.021 121 N HN 0.211 nan 8.380 nan 0.000 0.422 122 K N 0.428 120.882 120.400 0.089 0.000 1.987 122 K HA -0.225 4.095 4.320 -0.001 0.000 0.216 122 K C 2.109 178.789 176.600 0.133 0.000 1.051 122 K CA 1.552 57.893 56.287 0.091 0.000 0.942 122 K CB -0.655 31.888 32.500 0.071 0.000 0.722 122 K HN 0.184 nan 8.250 nan 0.000 0.444 123 Y N 1.945 122.242 120.300 -0.005 0.000 2.132 123 Y HA -0.282 4.267 4.550 -0.001 0.000 0.280 123 Y C 1.793 177.774 175.900 0.135 0.000 1.193 123 Y CA 1.530 59.633 58.100 0.004 0.000 1.157 123 Y CB -0.173 38.228 38.460 -0.097 0.000 0.966 123 Y HN 0.032 nan 8.280 nan 0.000 0.511 124 I N -0.132 120.375 120.570 -0.105 0.000 2.584 124 I HA -0.153 4.017 4.170 -0.001 0.000 0.255 124 I C 2.113 178.272 176.117 0.071 0.000 1.145 124 I CA 1.410 62.619 61.300 -0.151 0.000 1.462 124 I CB -1.303 36.631 38.000 -0.111 0.000 1.102 124 I HN 0.231 nan 8.210 nan 0.000 0.433 125 D N 1.902 122.350 120.400 0.080 0.000 2.154 125 D HA -0.234 4.405 4.640 -0.001 0.000 0.190 125 D C 2.203 178.592 176.300 0.148 0.000 1.003 125 D CA 2.090 56.170 54.000 0.135 0.000 0.849 125 D CB 0.116 40.976 40.800 0.099 0.000 0.942 125 D HN 0.259 nan 8.370 nan 0.000 0.446 126 A N -0.820 122.023 122.820 0.038 0.000 1.940 126 A HA -0.266 4.054 4.320 -0.001 0.000 0.221 126 A C 2.333 179.770 177.584 -0.246 0.000 1.190 126 A CA 2.028 53.969 52.037 -0.161 0.000 0.647 126 A CB -1.358 17.322 19.000 -0.534 0.000 0.821 126 A HN 0.520 nan 8.150 nan 0.000 0.457 127 Y N -1.987 118.213 120.300 -0.166 0.000 2.286 127 Y HA -0.110 4.439 4.550 -0.001 0.000 0.293 127 Y C 2.482 178.520 175.900 0.230 0.000 1.124 127 Y CA 1.498 59.584 58.100 -0.023 0.000 1.178 127 Y CB -0.563 38.013 38.460 0.194 0.000 1.010 127 Y HN 0.602 nan 8.280 nan 0.000 0.536 128 H N -0.052 119.207 119.070 0.315 0.000 2.290 128 H HA -0.181 4.374 4.556 -0.001 0.000 0.298 128 H C 2.106 177.568 175.328 0.223 0.000 1.087 128 H CA 2.264 58.475 56.048 0.273 0.000 1.291 128 H CB -0.505 29.348 29.762 0.153 0.000 1.369 128 H HN 0.063 nan 8.280 nan 0.000 0.492 129 V N 0.901 120.893 119.914 0.130 0.000 2.220 129 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 129 V C 2.723 178.841 176.094 0.041 0.000 1.049 129 V CA 2.222 64.551 62.300 0.048 0.000 1.003 129 V CB -0.777 31.093 31.823 0.077 0.000 0.634 129 V HN 0.460 nan 8.190 nan 0.000 0.444 130 I N -0.716 119.864 120.570 0.016 0.000 2.143 130 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 130 I C 2.397 178.571 176.117 0.094 0.000 1.068 130 I CA 2.114 63.409 61.300 -0.009 0.000 1.326 130 I CB -0.530 37.357 38.000 -0.189 0.000 1.028 130 I HN 0.240 nan 8.210 nan 0.000 0.412 131 F N 0.795 120.860 119.950 0.193 0.000 2.186 131 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 131 F C 2.512 178.494 175.800 0.304 0.000 1.090 131 F CA 1.307 59.449 58.000 0.235 0.000 1.307 131 F CB -0.637 38.345 39.000 -0.030 0.000 1.019 131 F HN -0.040 nan 8.300 nan 0.000 0.489 132 K N 0.481 121.006 120.400 0.208 0.000 1.965 132 K HA -0.188 4.132 4.320 -0.001 0.000 0.214 132 K C 2.123 178.779 176.600 0.093 0.000 1.046 132 K CA 1.716 58.042 56.287 0.065 0.000 0.944 132 K CB -0.131 32.304 32.500 -0.110 0.000 0.726 132 K HN -0.019 nan 8.250 nan 0.000 0.441 133 E N 0.022 120.257 120.200 0.058 0.000 2.086 133 E HA -0.199 4.151 4.350 -0.001 0.000 0.200 133 E C 2.050 178.618 176.600 -0.053 0.000 1.012 133 E CA 1.471 57.873 56.400 0.004 0.000 0.812 133 E CB -0.844 28.856 29.700 -0.000 0.000 0.743 133 E HN 0.618 nan 8.360 nan 0.000 0.453 134 G N 2.118 110.927 108.800 0.014 0.000 2.513 134 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.219 134 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.219 134 G C 1.563 176.105 174.900 -0.596 0.000 1.160 134 G CA 1.149 45.971 45.100 -0.463 0.000 0.767 134 G HN 0.201 nan 8.290 nan 0.000 0.571 135 N N 0.580 119.237 118.700 -0.072 0.000 2.084 135 N HA -0.025 4.714 4.740 -0.001 0.000 0.190 135 N C 1.870 177.321 175.510 -0.099 0.000 1.030 135 N CA 0.557 53.587 53.050 -0.033 0.000 0.849 135 N CB -0.455 38.106 38.487 0.123 0.000 1.012 135 N HN 0.279 nan 8.380 nan 0.000 0.423 136 L N 0.864 122.046 121.223 -0.068 0.000 2.933 136 L HA 0.034 4.374 4.340 -0.001 0.000 0.258 136 L C -0.085 176.719 176.870 -0.110 0.000 1.253 136 L CA 0.395 55.194 54.840 -0.068 0.000 1.096 136 L CB -0.737 41.298 42.059 -0.040 0.000 1.432 136 L HN 0.116 nan 8.230 nan 0.000 0.418 137 N N -0.805 117.792 118.700 -0.172 0.000 2.278 137 N HA 0.086 4.826 4.740 -0.001 0.000 0.239 137 N C 0.847 176.214 175.510 -0.239 0.000 1.411 137 N CA 0.317 53.250 53.050 -0.194 0.000 0.908 137 N CB 0.866 39.219 38.487 -0.224 0.000 1.307 137 N HN 0.191 nan 8.380 nan 0.000 0.522 138 G N 0.993 109.667 108.800 -0.210 0.000 2.402 138 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.300 138 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.300 138 G C 0.793 175.538 174.900 -0.258 0.000 0.987 138 G CA 1.115 46.104 45.100 -0.185 0.000 0.881 138 G HN 0.538 nan 8.290 nan 0.000 0.512 139 E N -1.996 117.894 120.200 -0.517 0.000 2.230 139 E HA 0.143 4.492 4.350 -0.001 0.000 0.192 139 E C 0.871 177.271 176.600 -0.333 0.000 0.987 139 E CA 1.210 57.236 56.400 -0.622 0.000 0.841 139 E CB 0.164 29.088 29.700 -1.293 0.000 0.783 139 E HN 0.911 nan 8.360 nan 0.000 0.481 140 W N -1.711 119.589 121.300 -0.001 0.000 3.064 140 W HA 0.408 5.068 4.660 -0.001 0.000 0.328 140 W C -1.123 175.388 176.519 -0.014 0.000 1.210 140 W CA -1.002 56.335 57.345 -0.014 0.000 1.178 140 W CB 0.497 29.947 29.460 -0.016 0.000 1.416 140 W HN -0.385 nan 8.180 nan 0.000 0.568 141 S N 1.617 117.482 115.700 0.275 0.000 2.622 141 S HA 0.606 5.076 4.470 -0.001 0.000 0.283 141 S C -1.069 173.615 174.600 0.139 0.000 1.197 141 S CA -0.484 57.817 58.200 0.168 0.000 1.146 141 S CB -0.485 62.760 63.200 0.075 0.000 1.007 141 S HN 0.416 nan 8.310 nan 0.000 0.478 142 I N 5.360 126.034 120.570 0.174 0.000 2.307 142 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 142 I C 1.176 177.304 176.117 0.018 0.000 1.021 142 I CA -0.452 60.866 61.300 0.031 0.000 1.224 142 I CB 1.128 39.093 38.000 -0.058 0.000 1.376 142 I HN 0.663 nan 8.210 nan 0.000 0.470 143 N N 3.512 122.206 118.700 -0.009 0.000 2.028 143 N HA -0.155 4.584 4.740 -0.001 0.000 0.194 143 N C 0.369 175.877 175.510 -0.004 0.000 1.050 143 N CA 0.987 54.036 53.050 -0.002 0.000 0.848 143 N CB 0.108 38.588 38.487 -0.012 0.000 1.038 143 N HN 0.543 nan 8.380 nan 0.000 0.423 144 D N 0.480 120.861 120.400 -0.031 0.000 2.428 144 D HA 0.159 4.798 4.640 -0.001 0.000 0.221 144 D C 0.612 176.882 176.300 -0.050 0.000 1.123 144 D CA -0.188 53.798 54.000 -0.024 0.000 0.869 144 D CB 1.469 42.250 40.800 -0.032 0.000 1.032 144 D HN -0.139 nan 8.370 nan 0.000 0.506 145 V N 4.150 124.069 119.914 0.008 0.000 2.407 145 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 145 V C 1.790 177.933 176.094 0.082 0.000 1.041 145 V CA 1.297 63.606 62.300 0.015 0.000 1.040 145 V CB -0.464 31.416 31.823 0.095 0.000 0.671 145 V HN 0.503 nan 8.190 nan 0.000 0.455 146 N N 0.895 119.678 118.700 0.138 0.000 2.205 146 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 146 N C 1.752 177.256 175.510 -0.009 0.000 1.015 146 N CA 1.533 54.623 53.050 0.065 0.000 0.862 146 N CB -0.386 38.100 38.487 -0.001 0.000 0.986 146 N HN 0.512 nan 8.380 nan 0.000 0.429 147 A N 0.375 123.173 122.820 -0.037 0.000 1.840 147 A HA -0.035 4.285 4.320 -0.001 0.000 0.214 147 A C 2.353 179.874 177.584 -0.106 0.000 1.198 147 A CA 1.123 53.123 52.037 -0.061 0.000 0.608 147 A CB -0.918 18.049 19.000 -0.056 0.000 0.839 147 A HN 0.075 nan 8.150 nan 0.000 0.443 148 V N 0.396 120.197 119.914 -0.188 0.000 2.282 148 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 148 V C 2.822 178.715 176.094 -0.335 0.000 1.057 148 V CA 2.454 64.560 62.300 -0.323 0.000 1.032 148 V CB -1.031 30.386 31.823 -0.677 0.000 0.645 148 V HN 0.566 nan 8.190 nan 0.000 0.447 149 S N -0.744 114.813 115.700 -0.237 0.000 2.359 149 S HA -0.306 4.164 4.470 -0.001 0.000 0.223 149 S C 2.024 176.540 174.600 -0.140 0.000 1.039 149 S CA 2.077 60.291 58.200 0.024 0.000 1.042 149 S CB -0.348 62.979 63.200 0.212 0.000 0.915 149 S HN 0.559 nan 8.310 nan 0.000 0.439 150 K N 0.659 120.984 120.400 -0.124 0.000 2.009 150 K HA -0.061 4.259 4.320 -0.001 0.000 0.210 150 K C 2.054 178.548 176.600 -0.176 0.000 1.049 150 K CA 1.496 57.692 56.287 -0.151 0.000 0.929 150 K CB -0.377 32.073 32.500 -0.082 0.000 0.714 150 K HN 0.300 nan 8.250 nan 0.000 0.440 151 I N 0.746 121.241 120.570 -0.126 0.000 2.118 151 I HA -0.356 3.814 4.170 -0.001 0.000 0.241 151 I C 2.462 178.463 176.117 -0.194 0.000 1.070 151 I CA 1.350 62.593 61.300 -0.094 0.000 1.327 151 I CB -0.625 37.378 38.000 0.005 0.000 1.034 151 I HN 0.258 nan 8.210 nan 0.000 0.405 152 A N 1.139 123.791 122.820 -0.280 0.000 1.852 152 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 152 A C 2.604 179.854 177.584 -0.557 0.000 1.215 152 A CA 2.698 54.489 52.037 -0.410 0.000 0.641 152 A CB -1.335 17.575 19.000 -0.149 0.000 0.838 152 A HN 0.465 nan 8.150 nan 0.000 0.450 153 A N -0.203 122.030 122.820 -0.977 0.000 1.940 153 A HA -0.332 3.988 4.320 -0.001 0.000 0.221 153 A C 1.919 179.363 177.584 -0.234 0.000 1.190 153 A CA 2.358 53.887 52.037 -0.848 0.000 0.647 153 A CB -1.136 17.287 19.000 -0.963 0.000 0.821 153 A HN 0.787 nan 8.150 nan 0.000 0.457 154 N N -0.609 117.990 118.700 -0.169 0.000 2.250 154 N HA 0.089 4.829 4.740 -0.001 0.000 0.181 154 N C 1.972 177.450 175.510 -0.053 0.000 1.017 154 N CA 0.842 53.883 53.050 -0.015 0.000 0.866 154 N CB -0.228 38.252 38.487 -0.012 0.000 0.985 154 N HN 0.502 nan 8.380 nan 0.000 0.429 155 A N 0.777 123.512 122.820 -0.142 0.000 1.930 155 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 155 A C 2.339 179.707 177.584 -0.359 0.000 1.175 155 A CA 1.050 52.954 52.037 -0.221 0.000 0.627 155 A CB -0.661 18.197 19.000 -0.236 0.000 0.815 155 A HN 0.074 nan 8.150 nan 0.000 0.443 156 V N 0.914 120.640 119.914 -0.313 0.000 2.244 156 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 156 V C 2.447 178.470 176.094 -0.117 0.000 1.042 156 V CA 2.257 64.397 62.300 -0.267 0.000 1.006 156 V CB -1.085 30.726 31.823 -0.019 0.000 0.641 156 V HN 0.729 nan 8.190 nan 0.000 0.446 157 N N 0.956 119.695 118.700 0.066 0.000 2.272 157 N HA -0.127 4.612 4.740 -0.001 0.000 0.185 157 N C 1.704 177.179 175.510 -0.058 0.000 1.014 157 N CA 1.642 54.780 53.050 0.146 0.000 0.870 157 N CB -0.441 38.211 38.487 0.274 0.000 0.975 157 N HN 0.441 nan 8.380 nan 0.000 0.433 158 G N 0.681 109.456 108.800 -0.042 0.000 2.414 158 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.215 158 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.215 158 G C 1.427 176.329 174.900 0.003 0.000 1.188 158 G CA 0.721 45.856 45.100 0.058 0.000 0.783 158 G HN 0.275 nan 8.290 nan 0.000 0.537 159 I N 1.195 121.701 120.570 -0.108 0.000 2.208 159 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 159 I C 2.976 179.017 176.117 -0.127 0.000 1.097 159 I CA 0.819 62.046 61.300 -0.123 0.000 1.363 159 I CB -1.307 36.548 38.000 -0.243 0.000 1.051 159 I HN 0.030 nan 8.210 nan 0.000 0.413 160 V N 1.092 120.898 119.914 -0.181 0.000 2.261 160 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 160 V C 2.630 178.588 176.094 -0.226 0.000 1.047 160 V CA 2.556 64.730 62.300 -0.210 0.000 1.015 160 V CB -1.276 30.393 31.823 -0.257 0.000 0.642 160 V HN 0.606 nan 8.190 nan 0.000 0.446 161 T N -2.584 111.744 114.554 -0.375 0.000 3.100 161 T HA 0.056 4.405 4.350 -0.001 0.000 0.253 161 T C 0.935 175.272 174.700 -0.605 0.000 1.118 161 T CA 0.519 62.283 62.100 -0.560 0.000 1.058 161 T CB -0.393 68.020 68.868 -0.758 0.000 0.953 161 T HN 0.421 nan 8.240 nan 0.000 0.515 162 F N 2.173 122.105 119.950 -0.031 0.000 2.708 162 F HA 0.317 4.844 4.527 -0.000 0.000 0.300 162 F C 1.215 177.014 175.800 -0.002 0.000 1.118 162 F CA -0.632 57.359 58.000 -0.015 0.000 1.307 162 F CB 0.746 39.727 39.000 -0.032 0.000 0.986 162 F HN 0.302 nan 8.300 nan 0.000 0.522 163 T N -5.525 109.090 114.554 0.101 0.000 3.541 163 T HA 0.058 4.408 4.350 -0.001 0.000 0.309 163 T C 0.839 175.579 174.700 0.066 0.000 0.973 163 T CA -0.171 61.971 62.100 0.070 0.000 0.993 163 T CB -0.787 68.100 68.868 0.032 0.000 1.206 163 T HN 0.173 nan 8.240 nan 0.000 0.489 164 H N 2.392 121.439 119.070 -0.037 0.000 2.545 164 H HA 0.008 4.564 4.556 -0.000 0.000 0.282 164 H C 2.033 177.342 175.328 -0.032 0.000 1.020 164 H CA 1.748 57.764 56.048 -0.054 0.000 1.243 164 H CB 0.329 30.051 29.762 -0.067 0.000 1.377 164 H HN 0.721 nan 8.280 nan 0.000 0.581 165 E N 0.515 120.693 120.200 -0.038 0.000 2.030 165 E HA -0.099 4.250 4.350 -0.001 0.000 0.189 165 E C 0.920 177.471 176.600 -0.082 0.000 0.974 165 E CA 0.189 56.539 56.400 -0.084 0.000 0.807 165 E CB -0.371 29.319 29.700 -0.017 0.000 0.771 165 E HN 0.683 nan 8.360 nan 0.000 0.451 166 Q N 1.705 121.480 119.800 -0.042 0.000 2.870 166 Q HA -0.021 4.319 4.340 -0.001 0.000 0.189 166 Q C 0.135 176.109 176.000 -0.043 0.000 1.161 166 Q CA -0.129 55.654 55.803 -0.034 0.000 1.248 166 Q CB -0.289 28.441 28.738 -0.013 0.000 1.302 166 Q HN 0.213 nan 8.270 nan 0.000 0.693 167 N N -0.253 118.431 118.700 -0.028 0.000 2.420 167 N HA -0.011 4.729 4.740 -0.001 0.000 0.262 167 N C 0.884 176.381 175.510 -0.022 0.000 1.144 167 N CA -0.315 52.720 53.050 -0.025 0.000 0.952 167 N CB 0.402 38.880 38.487 -0.015 0.000 1.081 167 N HN 0.575 nan 8.380 nan 0.000 0.480 168 I N 4.809 125.362 120.570 -0.028 0.000 2.300 168 I HA -0.351 3.819 4.170 -0.001 0.000 0.252 168 I C 1.531 177.640 176.117 -0.014 0.000 1.119 168 I CA 1.520 62.806 61.300 -0.025 0.000 1.384 168 I CB -0.388 37.596 38.000 -0.026 0.000 1.062 168 I HN 0.680 nan 8.210 nan 0.000 0.426 169 N N 0.451 119.146 118.700 -0.008 0.000 2.106 169 N HA -0.169 4.571 4.740 -0.001 0.000 0.188 169 N C 1.854 177.368 175.510 0.007 0.000 1.029 169 N CA 1.335 54.386 53.050 0.001 0.000 0.848 169 N CB -0.358 38.131 38.487 0.003 0.000 1.007 169 N HN 0.416 nan 8.380 nan 0.000 0.423 170 E N 1.290 121.493 120.200 0.005 0.000 2.051 170 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 170 E C 2.083 178.690 176.600 0.012 0.000 0.991 170 E CA 0.710 57.117 56.400 0.012 0.000 0.799 170 E CB -0.110 29.595 29.700 0.009 0.000 0.748 170 E HN 0.272 nan 8.360 nan 0.000 0.449 171 R N 0.357 120.857 120.500 -0.000 0.000 2.115 171 R HA -0.137 4.203 4.340 -0.001 0.000 0.239 171 R C 2.585 178.884 176.300 -0.002 0.000 1.133 171 R CA 1.798 57.893 56.100 -0.008 0.000 0.935 171 R CB -0.574 29.710 30.300 -0.026 0.000 0.853 171 R HN 0.196 nan 8.270 nan 0.000 0.433 172 I N 0.716 121.285 120.570 -0.002 0.000 2.315 172 I HA -0.338 3.831 4.170 -0.001 0.000 0.251 172 I C 2.535 178.678 176.117 0.043 0.000 1.125 172 I CA 1.326 62.634 61.300 0.012 0.000 1.392 172 I CB -0.297 37.710 38.000 0.012 0.000 1.065 172 I HN 0.243 nan 8.210 nan 0.000 0.424 173 K N 1.487 121.912 120.400 0.042 0.000 2.001 173 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 173 K C 2.213 178.860 176.600 0.079 0.000 1.048 173 K CA 1.230 57.553 56.287 0.059 0.000 0.932 173 K CB -0.069 32.459 32.500 0.046 0.000 0.715 173 K HN 0.218 nan 8.250 nan 0.000 0.437 174 L N 0.697 121.959 121.223 0.066 0.000 2.042 174 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 174 L C 2.736 179.676 176.870 0.118 0.000 1.076 174 L CA 1.078 55.968 54.840 0.082 0.000 0.749 174 L CB -0.392 41.699 42.059 0.053 0.000 0.893 174 L HN 0.370 nan 8.230 nan 0.000 0.432 175 M N 0.572 120.224 119.600 0.086 0.000 2.065 175 M HA -0.259 4.221 4.480 -0.001 0.000 0.259 175 M C 1.773 178.191 176.300 0.196 0.000 1.069 175 M CA 2.064 57.427 55.300 0.105 0.000 1.110 175 M CB -0.703 31.913 32.600 0.027 0.000 1.328 175 M HN 0.186 nan 8.290 nan 0.000 0.405 176 N N -0.783 118.025 118.700 0.181 0.000 2.188 176 N HA -0.167 4.572 4.740 -0.001 0.000 0.184 176 N C 1.661 177.321 175.510 0.250 0.000 1.018 176 N CA 0.760 53.965 53.050 0.258 0.000 0.858 176 N CB -0.188 38.470 38.487 0.286 0.000 0.989 176 N HN 0.200 nan 8.380 nan 0.000 0.426 177 K N 1.192 121.716 120.400 0.206 0.000 2.103 177 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 177 K C 1.710 178.421 176.600 0.186 0.000 1.048 177 K CA 1.095 57.491 56.287 0.181 0.000 0.930 177 K CB -0.463 32.127 32.500 0.150 0.000 0.716 177 K HN 0.184 nan 8.250 nan 0.000 0.444 178 F N 1.452 121.452 119.950 0.083 0.000 2.039 178 F HA -0.184 4.343 4.527 -0.001 0.000 0.294 178 F C 2.204 178.075 175.800 0.119 0.000 1.130 178 F CA 2.014 60.068 58.000 0.088 0.000 1.189 178 F CB -0.781 38.243 39.000 0.039 0.000 0.983 178 F HN -0.033 nan 8.300 nan 0.000 0.471 179 S N 0.425 116.042 115.700 -0.138 0.000 2.380 179 S HA -0.359 4.111 4.470 -0.001 0.000 0.229 179 S C 1.962 176.360 174.600 -0.337 0.000 1.043 179 S CA 1.698 59.696 58.200 -0.338 0.000 1.038 179 S CB -0.743 62.134 63.200 -0.538 0.000 0.872 179 S HN 0.621 nan 8.310 nan 0.000 0.456 180 Q N 0.780 120.473 119.800 -0.178 0.000 1.917 180 Q HA -0.116 4.224 4.340 -0.001 0.000 0.205 180 Q C 2.188 178.183 176.000 -0.009 0.000 0.988 180 Q CA 1.650 57.482 55.803 0.048 0.000 0.851 180 Q CB -0.337 28.542 28.738 0.235 0.000 0.916 180 Q HN 0.502 nan 8.270 nan 0.000 0.424 181 I N 0.395 120.958 120.570 -0.011 0.000 2.121 181 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 181 I C 2.367 178.419 176.117 -0.107 0.000 1.047 181 I CA 1.742 63.024 61.300 -0.030 0.000 1.308 181 I CB -0.579 37.428 38.000 0.012 0.000 1.015 181 I HN 0.320 nan 8.210 nan 0.000 0.410 182 F N 1.408 121.131 119.950 -0.379 0.000 2.065 182 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 182 F C 2.324 177.967 175.800 -0.262 0.000 1.112 182 F CA 1.777 59.540 58.000 -0.394 0.000 1.212 182 F CB -0.379 38.198 39.000 -0.705 0.000 0.975 182 F HN -0.100 nan 8.300 nan 0.000 0.476 183 L N -0.035 121.075 121.223 -0.189 0.000 2.083 183 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 183 L C 1.690 178.458 176.870 -0.169 0.000 1.083 183 L CA 1.154 55.855 54.840 -0.233 0.000 0.752 183 L CB -0.705 41.330 42.059 -0.040 0.000 0.899 183 L HN 0.146 nan 8.230 nan 0.000 0.433 184 N N 0.150 118.790 118.700 -0.100 0.000 2.501 184 N HA -0.034 4.706 4.740 -0.001 0.000 0.195 184 N C 1.375 176.816 175.510 -0.116 0.000 1.213 184 N CA 0.889 53.906 53.050 -0.055 0.000 0.864 184 N CB 0.442 38.928 38.487 -0.002 0.000 0.999 184 N HN 0.368 nan 8.380 nan 0.000 0.454 185 G N -0.477 108.179 108.800 -0.241 0.000 2.833 185 G HA2 0.095 4.055 3.960 -0.001 0.000 0.214 185 G HA3 0.095 4.055 3.960 -0.001 0.000 0.214 185 G C 1.487 176.199 174.900 -0.313 0.000 1.075 185 G CA -0.217 44.723 45.100 -0.266 0.000 0.799 185 G HN 0.133 nan 8.290 nan 0.000 0.541 186 L N 0.665 121.657 121.223 -0.385 0.000 2.083 186 L HA 0.042 4.382 4.340 -0.001 0.000 0.209 186 L C 1.338 178.113 176.870 -0.158 0.000 1.083 186 L CA 0.734 55.361 54.840 -0.354 0.000 0.752 186 L CB -0.152 41.647 42.059 -0.434 0.000 0.899 186 L HN 0.127 nan 8.230 nan 0.000 0.433 187 S N 0.000 115.658 115.700 -0.071 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 187 S CB 0.000 63.235 63.200 0.058 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517