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 3p4r_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 E N 0.623 120.803 120.200 -0.033 0.000 2.146 2 E HA 0.564 4.913 4.350 -0.002 0.000 0.282 2 E C -0.507 176.050 176.600 -0.071 0.000 0.989 2 E CA 0.068 56.443 56.400 -0.041 0.000 0.799 2 E CB 1.100 30.779 29.700 -0.035 0.000 1.088 2 E HN 0.519 nan 8.360 nan 0.000 0.397 3 M N 3.056 122.607 119.600 -0.081 0.000 2.188 3 M HA 0.261 4.740 4.480 -0.002 0.000 0.357 3 M C -0.224 175.973 176.300 -0.170 0.000 1.204 3 M CA -0.468 54.748 55.300 -0.141 0.000 1.095 3 M CB 1.027 33.554 32.600 -0.122 0.000 1.604 3 M HN 0.191 nan 8.290 nan 0.000 0.464 4 K N 2.359 122.572 120.400 -0.310 0.000 2.326 4 K HA 0.173 4.492 4.320 -0.002 0.000 0.275 4 K C -0.720 175.768 176.600 -0.185 0.000 1.018 4 K CA -0.299 55.809 56.287 -0.298 0.000 0.962 4 K CB 0.338 32.551 32.500 -0.479 0.000 0.953 4 K HN 0.458 nan 8.250 nan 0.000 0.475 5 N N 1.738 120.472 118.700 0.057 0.000 2.430 5 N HA 0.323 5.062 4.740 -0.002 0.000 0.292 5 N C -1.365 174.333 175.510 0.312 0.000 1.051 5 N CA -0.614 52.542 53.050 0.176 0.000 0.917 5 N CB 0.939 39.483 38.487 0.095 0.000 1.164 5 N HN 0.280 nan 8.380 nan 0.000 0.484 6 L N 1.109 122.497 121.223 0.275 0.000 2.333 6 L HA 0.431 4.770 4.340 -0.002 0.000 0.280 6 L C -0.149 176.756 176.870 0.058 0.000 1.004 6 L CA -0.673 54.220 54.840 0.089 0.000 0.820 6 L CB 1.127 43.051 42.059 -0.226 0.000 1.247 6 L HN 0.397 nan 8.230 nan 0.000 0.416 7 K N 5.284 125.723 120.400 0.064 0.000 2.349 7 K HA 0.325 4.644 4.320 -0.002 0.000 0.288 7 K C -0.808 175.829 176.600 0.061 0.000 1.058 7 K CA -0.053 56.286 56.287 0.087 0.000 0.953 7 K CB 0.400 32.961 32.500 0.101 0.000 0.997 7 K HN 0.725 nan 8.250 nan 0.000 0.477 8 I N 4.026 124.629 120.570 0.056 0.000 2.382 8 I HA 0.141 4.310 4.170 -0.002 0.000 0.285 8 I C -0.600 175.469 176.117 -0.080 0.000 1.007 8 I CA -0.475 60.818 61.300 -0.012 0.000 1.142 8 I CB 1.051 39.036 38.000 -0.024 0.000 1.289 8 I HN 0.664 nan 8.210 nan 0.000 0.453 9 E N 7.163 127.279 120.200 -0.141 0.000 2.070 9 E HA 0.272 4.621 4.350 -0.002 0.000 0.282 9 E C -1.406 174.991 176.600 -0.338 0.000 1.104 9 E CA -0.431 55.734 56.400 -0.392 0.000 0.876 9 E CB 0.954 30.461 29.700 -0.322 0.000 1.055 9 E HN 0.441 nan 8.360 nan 0.000 0.401 10 V N 5.378 125.063 119.914 -0.381 0.000 2.370 10 V HA 0.157 4.276 4.120 -0.002 0.000 0.283 10 V C 0.141 176.074 176.094 -0.269 0.000 1.023 10 V CA -0.865 61.301 62.300 -0.223 0.000 0.857 10 V CB 1.621 33.417 31.823 -0.045 0.000 0.985 10 V HN 0.445 nan 8.190 nan 0.000 0.443 11 V N 7.077 126.873 119.914 -0.198 0.000 2.439 11 V HA 0.294 4.413 4.120 -0.002 0.000 0.271 11 V C 0.630 176.642 176.094 -0.137 0.000 1.040 11 V CA -0.122 62.067 62.300 -0.185 0.000 1.002 11 V CB 0.296 32.046 31.823 -0.122 0.000 1.000 11 V HN 0.763 nan 8.190 nan 0.000 0.477 12 R N 3.912 124.270 120.500 -0.236 0.000 2.668 12 R HA 0.604 4.943 4.340 -0.002 0.000 0.279 12 R C -1.428 174.849 176.300 -0.039 0.000 0.976 12 R CA -0.803 55.198 56.100 -0.165 0.000 0.978 12 R CB 2.293 32.439 30.300 -0.257 0.000 1.133 12 R HN 0.658 nan 8.270 nan 0.000 0.484 13 Y N 1.513 121.782 120.300 -0.052 0.000 2.313 13 Y HA 0.200 4.749 4.550 -0.002 0.000 0.320 13 Y C -1.720 174.214 175.900 0.056 0.000 1.171 13 Y CA -1.095 57.026 58.100 0.036 0.000 1.093 13 Y CB 1.294 39.772 38.460 0.030 0.000 1.224 13 Y HN 0.560 nan 8.280 nan 0.000 0.421 14 N N 8.338 126.848 118.700 -0.317 0.000 2.501 14 N HA 0.444 5.183 4.740 -0.002 0.000 0.245 14 N C -2.297 172.864 175.510 -0.583 0.000 0.974 14 N CA -2.596 50.245 53.050 -0.348 0.000 0.941 14 N CB 1.874 40.294 38.487 -0.111 0.000 1.122 14 N HN 0.386 nan 8.380 nan 0.000 0.507 15 P HA -0.013 nan 4.420 nan 0.000 0.242 15 P C 0.002 177.183 177.300 -0.199 0.000 1.197 15 P CA 0.922 63.695 63.100 -0.544 0.000 0.765 15 P CB 0.486 32.015 31.700 -0.287 0.000 0.936 16 E N -0.980 119.124 120.200 -0.160 0.000 2.364 16 E HA 0.051 4.400 4.350 -0.002 0.000 0.196 16 E C 1.525 178.091 176.600 -0.056 0.000 0.990 16 E CA 0.204 56.558 56.400 -0.076 0.000 0.886 16 E CB 0.364 30.030 29.700 -0.057 0.000 0.866 16 E HN 0.045 nan 8.360 nan 0.000 0.493 17 V N 0.595 120.465 119.914 -0.073 0.000 3.539 17 V HA 0.058 4.177 4.120 -0.002 0.000 0.262 17 V C -0.793 175.293 176.094 -0.014 0.000 1.381 17 V CA 0.251 62.531 62.300 -0.035 0.000 1.060 17 V CB 0.861 32.669 31.823 -0.025 0.000 0.842 17 V HN 0.001 nan 8.190 nan 0.000 0.445 18 D N 0.627 121.015 120.400 -0.020 0.000 2.233 18 D HA 0.285 4.924 4.640 -0.002 0.000 0.240 18 D C 1.242 177.647 176.300 0.174 0.000 1.074 18 D CA 0.549 54.599 54.000 0.082 0.000 0.838 18 D CB 2.134 43.047 40.800 0.188 0.000 1.124 18 D HN 0.353 nan 8.370 nan 0.000 0.475 19 T N -0.050 114.590 114.554 0.143 0.000 2.788 19 T HA 0.123 4.473 4.350 -0.002 0.000 0.268 19 T C 0.798 175.615 174.700 0.195 0.000 1.044 19 T CA 0.439 62.625 62.100 0.144 0.000 1.139 19 T CB 0.245 69.161 68.868 0.079 0.000 0.867 19 T HN 0.474 nan 8.240 nan 0.000 0.454 20 A N 1.074 124.023 122.820 0.215 0.000 2.594 20 A HA 0.685 5.004 4.320 -0.002 0.000 0.295 20 A C -3.172 174.554 177.584 0.236 0.000 1.071 20 A CA -2.020 50.101 52.037 0.140 0.000 0.685 20 A CB 0.837 19.870 19.000 0.055 0.000 1.285 20 A HN 0.064 nan 8.150 nan 0.000 0.405 21 P HA 0.245 nan 4.420 nan 0.000 0.264 21 P C -0.907 176.484 177.300 0.152 0.000 1.193 21 P CA 0.681 63.858 63.100 0.129 0.000 0.763 21 P CB 0.159 31.808 31.700 -0.085 0.000 0.810 22 H N -0.130 118.981 119.070 0.069 0.000 2.747 22 H HA 0.530 5.085 4.556 -0.002 0.000 0.371 22 H C -0.664 174.650 175.328 -0.023 0.000 1.161 22 H CA -1.085 54.981 56.048 0.030 0.000 1.167 22 H CB 1.140 30.933 29.762 0.051 0.000 1.732 22 H HN 0.331 nan 8.280 nan 0.000 0.544 23 S N 1.240 116.886 115.700 -0.089 0.000 2.580 23 S HA 0.665 5.134 4.470 -0.002 0.000 0.274 23 S C 0.116 174.483 174.600 -0.388 0.000 1.329 23 S CA -0.343 57.668 58.200 -0.315 0.000 1.036 23 S CB 1.142 64.143 63.200 -0.332 0.000 0.919 23 S HN 0.976 nan 8.310 nan 0.000 0.515 24 A N 1.526 123.952 122.820 -0.657 0.000 2.454 24 A HA 0.810 5.129 4.320 -0.002 0.000 0.302 24 A C -1.359 175.563 177.584 -1.104 0.000 1.079 24 A CA -0.888 50.763 52.037 -0.643 0.000 0.731 24 A CB 0.873 19.609 19.000 -0.439 0.000 1.299 24 A HN 0.730 nan 8.150 nan 0.000 0.413 25 F N 0.927 120.453 119.950 -0.706 0.000 2.496 25 F HA 0.569 5.095 4.527 -0.001 0.000 0.341 25 F C -0.807 174.651 175.800 -0.571 0.000 1.134 25 F CA -0.207 57.483 58.000 -0.517 0.000 0.968 25 F CB 1.387 40.254 39.000 -0.221 0.000 1.205 25 F HN 0.500 nan 8.300 nan 0.000 0.436 26 Y N 0.481 120.867 120.300 0.144 0.000 2.524 26 Y HA 0.530 5.079 4.550 -0.002 0.000 0.344 26 Y C -0.139 175.830 175.900 0.115 0.000 1.012 26 Y CA -1.216 56.956 58.100 0.120 0.000 1.068 26 Y CB 1.898 40.409 38.460 0.086 0.000 1.249 26 Y HN 0.404 nan 8.280 nan 0.000 0.468 27 E N 2.121 122.491 120.200 0.284 0.000 2.129 27 E HA 0.466 4.815 4.350 -0.002 0.000 0.268 27 E C -1.401 175.295 176.600 0.160 0.000 0.900 27 E CA -0.640 55.871 56.400 0.185 0.000 0.755 27 E CB 2.031 31.819 29.700 0.147 0.000 1.117 27 E HN 0.311 nan 8.360 nan 0.000 0.410 28 V N 4.478 124.425 119.914 0.054 0.000 2.459 28 V HA 0.324 4.443 4.120 -0.002 0.000 0.295 28 V C -2.303 173.708 176.094 -0.139 0.000 1.029 28 V CA -2.420 59.767 62.300 -0.188 0.000 0.874 28 V CB 1.404 33.109 31.823 -0.196 0.000 0.985 28 V HN 0.552 nan 8.190 nan 0.000 0.438 29 P HA 0.315 nan 4.420 nan 0.000 0.276 29 P C -1.383 175.874 177.300 -0.073 0.000 1.230 29 P CA 0.114 63.126 63.100 -0.148 0.000 0.776 29 P CB 0.165 31.756 31.700 -0.181 0.000 0.888 30 Y N 0.837 121.072 120.300 -0.108 0.000 2.581 30 Y HA 0.797 5.346 4.550 -0.002 0.000 0.345 30 Y C -0.852 175.033 175.900 -0.025 0.000 1.036 30 Y CA -1.137 56.923 58.100 -0.066 0.000 1.042 30 Y CB 1.558 39.995 38.460 -0.039 0.000 1.289 30 Y HN 0.379 nan 8.280 nan 0.000 0.471 31 D N 1.050 121.472 120.400 0.037 0.000 2.958 31 D HA 0.487 5.126 4.640 -0.002 0.000 0.306 31 D C 0.740 177.126 176.300 0.143 0.000 1.226 31 D CA -0.297 53.686 54.000 -0.028 0.000 1.032 31 D CB 0.686 41.458 40.800 -0.046 0.000 1.400 31 D HN 0.795 nan 8.370 nan 0.000 0.587 32 A N -0.740 122.125 122.820 0.075 0.000 1.978 32 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 32 A C 1.876 179.515 177.584 0.092 0.000 1.170 32 A CA 2.947 55.030 52.037 0.076 0.000 0.636 32 A CB -1.286 17.725 19.000 0.019 0.000 0.810 32 A HN 0.736 nan 8.150 nan 0.000 0.448 33 T N -4.191 110.430 114.554 0.111 0.000 3.040 33 T HA 0.131 4.480 4.350 -0.002 0.000 0.250 33 T C 0.611 175.481 174.700 0.283 0.000 1.058 33 T CA 0.595 62.791 62.100 0.160 0.000 0.988 33 T CB -0.542 68.389 68.868 0.105 0.000 0.993 33 T HN 0.167 nan 8.240 nan 0.000 0.519 34 T N 3.910 118.601 114.554 0.229 0.000 2.831 34 T HA 0.340 4.689 4.350 -0.002 0.000 0.291 34 T C 0.507 175.313 174.700 0.176 0.000 0.981 34 T CA 0.082 62.287 62.100 0.175 0.000 1.174 34 T CB 0.475 69.442 68.868 0.166 0.000 0.929 34 T HN 0.653 nan 8.240 nan 0.000 0.532 35 S N 3.308 119.016 115.700 0.013 0.000 2.747 35 S HA 0.475 4.944 4.470 -0.002 0.000 0.300 35 S C 1.106 175.558 174.600 -0.247 0.000 1.121 35 S CA -1.010 57.036 58.200 -0.256 0.000 0.995 35 S CB 0.985 63.929 63.200 -0.427 0.000 1.113 35 S HN 0.424 nan 8.310 nan 0.000 0.547 36 L N 1.044 122.063 121.223 -0.340 0.000 2.005 36 L HA 0.128 4.467 4.340 -0.002 0.000 0.207 36 L C 2.189 178.869 176.870 -0.318 0.000 1.072 36 L CA 1.779 56.439 54.840 -0.300 0.000 0.744 36 L CB -1.423 40.448 42.059 -0.313 0.000 0.895 36 L HN 0.812 nan 8.230 nan 0.000 0.433 37 L N 0.000 121.032 121.223 -0.319 0.000 2.013 37 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 37 L C 2.154 178.810 176.870 -0.357 0.000 1.073 37 L CA 2.017 56.644 54.840 -0.355 0.000 0.753 37 L CB -1.229 40.703 42.059 -0.212 0.000 0.890 37 L HN 0.367 nan 8.230 nan 0.000 0.432 38 D N -0.099 120.159 120.400 -0.237 0.000 2.106 38 D HA -0.203 4.436 4.640 -0.002 0.000 0.191 38 D C 2.131 178.351 176.300 -0.134 0.000 0.997 38 D CA 1.851 55.757 54.000 -0.156 0.000 0.834 38 D CB -0.271 40.481 40.800 -0.079 0.000 0.956 38 D HN 0.510 nan 8.370 nan 0.000 0.448 39 A N 0.405 123.135 122.820 -0.149 0.000 2.015 39 A HA -0.083 4.237 4.320 -0.002 0.000 0.219 39 A C 2.422 179.945 177.584 -0.103 0.000 1.163 39 A CA 0.700 52.673 52.037 -0.108 0.000 0.646 39 A CB -0.547 18.375 19.000 -0.129 0.000 0.806 39 A HN 0.197 nan 8.150 nan 0.000 0.448 40 L N -0.990 120.070 121.223 -0.272 0.000 2.044 40 L HA -0.086 4.253 4.340 -0.002 0.000 0.205 40 L C 2.872 179.598 176.870 -0.241 0.000 1.075 40 L CA 1.116 55.714 54.840 -0.405 0.000 0.747 40 L CB -0.938 40.531 42.059 -0.983 0.000 0.903 40 L HN 0.481 nan 8.230 nan 0.000 0.435 41 G N -0.903 107.753 108.800 -0.240 0.000 2.469 41 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.220 41 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.220 41 G C 1.486 176.371 174.900 -0.024 0.000 1.136 41 G CA 1.037 46.075 45.100 -0.103 0.000 0.759 41 G HN 0.398 nan 8.290 nan 0.000 0.562 42 Y N 1.050 121.279 120.300 -0.119 0.000 2.200 42 Y HA -0.095 4.454 4.550 -0.001 0.000 0.290 42 Y C 2.561 178.408 175.900 -0.089 0.000 1.137 42 Y CA 1.232 59.284 58.100 -0.081 0.000 1.163 42 Y CB 0.036 38.458 38.460 -0.063 0.000 0.988 42 Y HN 0.113 nan 8.280 nan 0.000 0.518 43 I N 0.550 121.114 120.570 -0.011 0.000 2.202 43 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 43 I C 2.260 178.253 176.117 -0.208 0.000 1.091 43 I CA 1.424 62.624 61.300 -0.168 0.000 1.368 43 I CB -1.424 36.454 38.000 -0.203 0.000 1.058 43 I HN 0.168 nan 8.210 nan 0.000 0.410 44 K N 1.585 121.927 120.400 -0.097 0.000 2.113 44 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 44 K C 1.506 178.046 176.600 -0.100 0.000 1.047 44 K CA 1.743 57.999 56.287 -0.053 0.000 0.928 44 K CB -0.103 32.432 32.500 0.058 0.000 0.716 44 K HN 0.307 nan 8.250 nan 0.000 0.446 45 D N -0.698 119.618 120.400 -0.140 0.000 2.146 45 D HA -0.044 4.595 4.640 -0.002 0.000 0.209 45 D C 1.470 177.643 176.300 -0.211 0.000 0.973 45 D CA 0.973 54.879 54.000 -0.156 0.000 0.860 45 D CB -0.300 40.405 40.800 -0.158 0.000 1.015 45 D HN 0.178 nan 8.370 nan 0.000 0.465 46 N N -0.124 118.368 118.700 -0.347 0.000 2.349 46 N HA 0.098 4.837 4.740 -0.002 0.000 0.180 46 N C 1.983 177.342 175.510 -0.252 0.000 1.024 46 N CA 0.389 53.219 53.050 -0.366 0.000 0.869 46 N CB 0.059 38.143 38.487 -0.672 0.000 1.022 46 N HN 0.117 nan 8.380 nan 0.000 0.433 47 L N -0.339 120.722 121.223 -0.270 0.000 2.265 47 L HA 0.365 4.704 4.340 -0.002 0.000 0.195 47 L C 0.304 177.050 176.870 -0.208 0.000 1.083 47 L CA 0.338 55.056 54.840 -0.204 0.000 0.798 47 L CB 0.077 42.011 42.059 -0.208 0.000 0.989 47 L HN -0.008 nan 8.230 nan 0.000 0.472 48 A N -0.832 121.803 122.820 -0.309 0.000 2.605 48 A HA 0.515 4.834 4.320 -0.002 0.000 0.293 48 A C -2.261 175.230 177.584 -0.154 0.000 1.216 48 A CA -0.917 50.995 52.037 -0.208 0.000 0.742 48 A CB 0.426 19.285 19.000 -0.234 0.000 1.170 48 A HN -0.037 nan 8.150 nan 0.000 0.443 49 P HA -0.054 nan 4.420 nan 0.000 0.237 49 P C 0.564 177.835 177.300 -0.049 0.000 1.178 49 P CA 1.037 64.093 63.100 -0.073 0.000 0.766 49 P CB 0.229 31.892 31.700 -0.062 0.000 0.876 50 D N -0.936 119.441 120.400 -0.038 0.000 2.347 50 D HA -0.052 4.587 4.640 -0.002 0.000 0.213 50 D C 0.761 177.057 176.300 -0.007 0.000 0.985 50 D CA -0.027 53.961 54.000 -0.019 0.000 0.879 50 D CB -0.878 39.919 40.800 -0.005 0.000 0.919 50 D HN 0.115 nan 8.370 nan 0.000 0.526 51 L N 1.606 122.825 121.223 -0.006 0.000 2.597 51 L HA 0.148 4.487 4.340 -0.002 0.000 0.271 51 L C -0.542 176.377 176.870 0.082 0.000 1.157 51 L CA 0.245 55.109 54.840 0.040 0.000 0.928 51 L CB 0.328 42.397 42.059 0.016 0.000 1.216 51 L HN -0.200 nan 8.230 nan 0.000 0.481 52 S N 4.951 120.699 115.700 0.080 0.000 2.509 52 S HA 0.779 5.248 4.470 -0.002 0.000 0.297 52 S C -1.104 173.585 174.600 0.148 0.000 1.118 52 S CA -0.312 57.904 58.200 0.028 0.000 1.074 52 S CB 1.230 64.427 63.200 -0.005 0.000 1.038 52 S HN 0.628 nan 8.310 nan 0.000 0.498 53 Y N -0.662 119.660 120.300 0.036 0.000 2.677 53 Y HA 0.647 5.196 4.550 -0.001 0.000 0.334 53 Y C -1.059 174.928 175.900 0.144 0.000 1.196 53 Y CA -1.515 56.615 58.100 0.050 0.000 1.059 53 Y CB 0.814 39.273 38.460 -0.002 0.000 1.315 53 Y HN 0.424 nan 8.280 nan 0.000 0.455 54 R N 2.328 123.005 120.500 0.296 0.000 2.428 54 R HA 0.556 4.895 4.340 -0.002 0.000 0.294 54 R C -1.233 175.341 176.300 0.456 0.000 1.000 54 R CA -0.466 55.783 56.100 0.249 0.000 0.960 54 R CB 1.707 32.069 30.300 0.103 0.000 1.076 54 R HN 0.953 nan 8.270 nan 0.000 0.475 55 W N -0.271 121.063 121.300 0.058 0.000 2.946 55 W HA 0.284 4.943 4.660 -0.001 0.000 0.364 55 W C -1.089 175.447 176.519 0.029 0.000 1.134 55 W CA -0.483 56.907 57.345 0.075 0.000 1.140 55 W CB 0.445 30.015 29.460 0.183 0.000 1.463 55 W HN 0.648 nan 8.180 nan 0.000 0.564 56 S N -0.370 115.198 115.700 -0.220 0.000 6.768 56 S HA -0.085 4.384 4.470 -0.002 0.000 0.077 56 S C 1.550 176.037 174.600 -0.188 0.000 1.316 56 S CA 1.805 59.688 58.200 -0.528 0.000 1.269 56 S CB -1.018 61.980 63.200 -0.335 0.000 1.717 56 S HN 1.355 nan 8.310 nan 0.000 0.552 57 C N 3.844 123.122 119.300 -0.036 0.000 2.422 57 C HA 0.394 4.853 4.460 -0.002 0.000 0.279 57 C C 1.800 176.850 174.990 0.099 0.000 1.305 57 C CA 1.468 60.498 59.018 0.019 0.000 1.757 57 C CB -1.893 25.859 27.740 0.021 0.000 1.962 57 C HN 0.874 nan 8.230 nan 0.000 0.499 58 R N -0.248 120.361 120.500 0.182 0.000 3.977 58 R HA -0.257 4.082 4.340 -0.002 0.000 0.428 58 R C 0.616 176.990 176.300 0.123 0.000 1.079 58 R CA 1.658 57.879 56.100 0.201 0.000 1.269 58 R CB -2.328 28.116 30.300 0.242 0.000 1.856 58 R HN 0.877 nan 8.270 nan 0.000 0.551 59 M N -3.906 115.753 119.600 0.098 0.000 3.017 59 M HA 0.607 5.086 4.480 -0.002 0.000 0.423 59 M C 0.413 176.756 176.300 0.073 0.000 1.395 59 M CA 0.267 55.619 55.300 0.086 0.000 0.816 59 M CB 1.719 34.365 32.600 0.078 0.000 1.440 59 M HN 0.141 nan 8.290 nan 0.000 0.506 60 A N 0.642 123.500 122.820 0.064 0.000 2.822 60 A HA -0.201 4.118 4.320 -0.002 0.000 0.287 60 A C 0.712 178.321 177.584 0.041 0.000 1.479 60 A CA 1.604 53.670 52.037 0.049 0.000 0.779 60 A CB -2.037 16.998 19.000 0.058 0.000 1.022 60 A HN 0.885 nan 8.150 nan 0.000 0.532 61 I N -1.956 118.637 120.570 0.039 0.000 4.398 61 I HA 0.055 4.224 4.170 -0.002 0.000 0.310 61 I C 2.100 178.231 176.117 0.024 0.000 1.232 61 I CA 1.316 62.635 61.300 0.032 0.000 1.312 61 I CB 0.340 38.360 38.000 0.033 0.000 1.347 61 I HN 0.894 nan 8.210 nan 0.000 0.454 62 C N 1.114 120.426 119.300 0.020 0.000 2.462 62 C HA 0.499 4.958 4.460 -0.002 0.000 0.278 62 C C 1.913 176.910 174.990 0.013 0.000 1.253 62 C CA 0.568 59.591 59.018 0.008 0.000 1.713 62 C CB -1.171 26.564 27.740 -0.009 0.000 2.049 62 C HN 0.897 nan 8.230 nan 0.000 0.477 63 G N -0.140 108.669 108.800 0.015 0.000 2.181 63 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.152 63 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.152 63 G C 0.608 175.508 174.900 -0.000 0.000 1.026 63 G CA 0.425 45.530 45.100 0.009 0.000 0.699 63 G HN 0.562 nan 8.290 nan 0.000 0.497 64 S N -0.761 114.948 115.700 0.015 0.000 2.475 64 S HA 0.019 4.488 4.470 -0.002 0.000 0.224 64 S C 2.271 176.897 174.600 0.044 0.000 1.042 64 S CA 1.100 59.312 58.200 0.020 0.000 0.935 64 S CB -0.027 63.187 63.200 0.024 0.000 0.801 64 S HN 1.395 nan 8.310 nan 0.000 0.509 65 C N 2.891 122.232 119.300 0.067 0.000 2.377 65 C HA 0.576 5.035 4.460 -0.002 0.000 0.341 65 C C 1.278 176.271 174.990 0.005 0.000 1.304 65 C CA -1.642 57.423 59.018 0.078 0.000 1.690 65 C CB -2.060 25.738 27.740 0.097 0.000 1.808 65 C HN 0.335 nan 8.230 nan 0.000 0.592 66 G N 2.131 110.916 108.800 -0.025 0.000 2.313 66 G HA2 0.459 4.418 3.960 -0.002 0.000 0.250 66 G HA3 0.459 4.418 3.960 -0.002 0.000 0.250 66 G C -0.454 174.418 174.900 -0.046 0.000 1.281 66 G CA 0.239 45.307 45.100 -0.054 0.000 0.917 66 G HN 0.932 nan 8.290 nan 0.000 0.501 67 M N 1.695 121.271 119.600 -0.041 0.000 2.833 67 M HA 0.501 4.980 4.480 -0.002 0.000 0.270 67 M C -1.140 175.142 176.300 -0.029 0.000 1.209 67 M CA -1.185 54.097 55.300 -0.031 0.000 0.826 67 M CB 1.678 34.250 32.600 -0.046 0.000 1.657 67 M HN 0.171 nan 8.290 nan 0.000 0.492 68 M N 2.584 122.173 119.600 -0.017 0.000 2.146 68 M HA 0.493 4.972 4.480 -0.002 0.000 0.357 68 M C -1.016 175.252 176.300 -0.053 0.000 1.261 68 M CA -0.449 54.844 55.300 -0.011 0.000 1.106 68 M CB 0.887 33.495 32.600 0.014 0.000 1.612 68 M HN 0.583 nan 8.290 nan 0.000 0.470 69 V N 5.101 124.983 119.914 -0.053 0.000 2.376 69 V HA 0.292 4.411 4.120 -0.002 0.000 0.287 69 V C 0.217 176.289 176.094 -0.037 0.000 1.015 69 V CA -0.871 61.358 62.300 -0.118 0.000 0.834 69 V CB 1.182 32.879 31.823 -0.209 0.000 1.001 69 V HN 0.921 nan 8.190 nan 0.000 0.428 70 N N 4.611 123.290 118.700 -0.036 0.000 2.725 70 N HA -0.205 4.534 4.740 -0.002 0.000 0.251 70 N C 0.591 176.133 175.510 0.054 0.000 1.031 70 N CA 1.110 54.180 53.050 0.033 0.000 0.720 70 N CB -0.897 37.657 38.487 0.113 0.000 0.930 70 N HN 0.902 nan 8.380 nan 0.000 0.543 71 N N -3.223 115.500 118.700 0.038 0.000 2.753 71 N HA -0.183 4.556 4.740 -0.002 0.000 0.251 71 N C -0.872 174.697 175.510 0.097 0.000 1.097 71 N CA 1.258 54.342 53.050 0.056 0.000 0.786 71 N CB -1.230 37.285 38.487 0.047 0.000 1.137 71 N HN 0.334 nan 8.380 nan 0.000 0.566 72 V N 0.654 120.628 119.914 0.100 0.000 2.444 72 V HA 0.424 4.543 4.120 -0.002 0.000 0.294 72 V C -2.085 174.059 176.094 0.084 0.000 1.022 72 V CA -1.622 60.763 62.300 0.141 0.000 0.850 72 V CB 2.236 34.156 31.823 0.162 0.000 0.992 72 V HN -0.106 nan 8.190 nan 0.000 0.426 73 P HA 0.318 nan 4.420 nan 0.000 0.270 73 P C -0.723 176.568 177.300 -0.015 0.000 1.242 73 P CA 0.054 63.167 63.100 0.022 0.000 0.768 73 P CB 0.772 32.482 31.700 0.017 0.000 0.820 74 K N 2.503 122.888 120.400 -0.024 0.000 2.439 74 K HA 0.547 4.866 4.320 -0.002 0.000 0.260 74 K C -0.606 175.964 176.600 -0.051 0.000 1.032 74 K CA -1.128 55.139 56.287 -0.033 0.000 0.882 74 K CB 1.847 34.335 32.500 -0.020 0.000 1.420 74 K HN 0.315 nan 8.250 nan 0.000 0.455 75 L N 1.924 123.116 121.223 -0.052 0.000 2.265 75 L HA 0.233 4.572 4.340 -0.002 0.000 0.289 75 L C 1.221 178.033 176.870 -0.097 0.000 1.033 75 L CA -0.216 54.590 54.840 -0.057 0.000 0.814 75 L CB 1.490 43.528 42.059 -0.036 0.000 1.203 75 L HN 0.928 nan 8.230 nan 0.000 0.423 76 A N 2.496 125.251 122.820 -0.108 0.000 1.958 76 A HA -0.258 4.061 4.320 -0.002 0.000 0.221 76 A C 2.095 179.551 177.584 -0.214 0.000 1.178 76 A CA 2.259 54.192 52.037 -0.173 0.000 0.642 76 A CB -0.877 18.022 19.000 -0.169 0.000 0.816 76 A HN 0.962 nan 8.150 nan 0.000 0.453 77 C N -2.628 116.592 119.300 -0.133 0.000 2.522 77 C HA 0.400 4.859 4.460 -0.002 0.000 0.271 77 C C 1.707 176.571 174.990 -0.210 0.000 1.425 77 C CA 0.733 59.672 59.018 -0.133 0.000 1.751 77 C CB -1.172 26.571 27.740 0.005 0.000 1.775 77 C HN 0.509 nan 8.230 nan 0.000 0.557 78 K N 0.641 120.913 120.400 -0.213 0.000 2.469 78 K HA 0.181 4.500 4.320 -0.002 0.000 0.204 78 K C -0.418 176.045 176.600 -0.228 0.000 1.047 78 K CA 0.069 56.281 56.287 -0.125 0.000 1.072 78 K CB 0.459 32.986 32.500 0.045 0.000 0.863 78 K HN 0.443 nan 8.250 nan 0.000 0.530 79 T N 0.747 115.021 114.554 -0.467 0.000 2.771 79 T HA 0.426 4.775 4.350 -0.002 0.000 0.281 79 T C -0.801 173.611 174.700 -0.481 0.000 0.982 79 T CA -0.351 61.585 62.100 -0.273 0.000 0.978 79 T CB 0.602 69.350 68.868 -0.200 0.000 0.930 79 T HN -0.081 nan 8.240 nan 0.000 0.447 80 F N 2.198 122.221 119.950 0.120 0.000 2.467 80 F HA 0.407 4.933 4.527 -0.001 0.000 0.336 80 F C 0.939 176.828 175.800 0.149 0.000 1.123 80 F CA -1.238 56.820 58.000 0.097 0.000 0.964 80 F CB 1.277 40.324 39.000 0.077 0.000 1.136 80 F HN 0.337 nan 8.300 nan 0.000 0.447 81 L N 2.829 124.166 121.223 0.189 0.000 2.265 81 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 81 L C 2.621 179.475 176.870 -0.027 0.000 1.117 81 L CA 1.300 56.151 54.840 0.019 0.000 0.782 81 L CB -0.708 41.244 42.059 -0.178 0.000 0.914 81 L HN 0.606 nan 8.230 nan 0.000 0.441 82 R N -0.717 119.867 120.500 0.140 0.000 2.200 82 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 82 R C 0.845 177.170 176.300 0.043 0.000 1.127 82 R CA 1.765 57.949 56.100 0.140 0.000 0.989 82 R CB -0.555 29.838 30.300 0.155 0.000 0.869 82 R HN 0.337 nan 8.270 nan 0.000 0.459 83 D N -0.509 119.900 120.400 0.015 0.000 2.367 83 D HA 0.001 4.640 4.640 -0.002 0.000 0.207 83 D C -0.253 175.771 176.300 -0.460 0.000 1.034 83 D CA 0.560 54.426 54.000 -0.222 0.000 0.861 83 D CB 0.310 40.915 40.800 -0.324 0.000 0.943 83 D HN 0.327 nan 8.370 nan 0.000 0.515 84 Y N 0.659 120.918 120.300 -0.067 0.000 2.635 84 Y HA 0.194 4.743 4.550 -0.001 0.000 0.373 84 Y C 1.072 176.903 175.900 -0.115 0.000 1.000 84 Y CA -0.302 57.751 58.100 -0.080 0.000 1.219 84 Y CB 0.466 38.873 38.460 -0.087 0.000 1.294 84 Y HN -0.232 nan 8.280 nan 0.000 0.612 85 T N -2.657 111.889 114.554 -0.013 0.000 3.129 85 T HA -0.009 4.340 4.350 -0.002 0.000 0.251 85 T C 0.526 175.238 174.700 0.020 0.000 1.117 85 T CA 0.527 62.622 62.100 -0.008 0.000 1.034 85 T CB 0.050 68.932 68.868 0.024 0.000 0.968 85 T HN 0.282 nan 8.240 nan 0.000 0.526 86 D N 1.374 121.791 120.400 0.027 0.000 2.424 86 D HA 0.418 5.057 4.640 -0.002 0.000 0.220 86 D C 0.953 177.284 176.300 0.052 0.000 1.150 86 D CA 0.187 54.207 54.000 0.033 0.000 0.831 86 D CB 0.308 41.120 40.800 0.020 0.000 0.981 86 D HN 0.484 nan 8.370 nan 0.000 0.500 87 G N 1.019 109.856 108.800 0.061 0.000 2.617 87 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.686 87 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.686 87 G C -0.901 174.049 174.900 0.084 0.000 1.214 87 G CA -0.715 44.425 45.100 0.066 0.000 0.796 87 G HN 0.113 nan 8.290 nan 0.000 0.654 88 M N 1.109 120.729 119.600 0.034 0.000 2.255 88 M HA 0.581 5.060 4.480 -0.002 0.000 0.275 88 M C -0.945 175.308 176.300 -0.077 0.000 1.050 88 M CA -0.786 54.492 55.300 -0.036 0.000 0.978 88 M CB 1.520 34.047 32.600 -0.121 0.000 1.761 88 M HN 0.560 nan 8.290 nan 0.000 0.479 89 K N 4.048 124.399 120.400 -0.083 0.000 2.265 89 K HA 0.664 4.984 4.320 -0.002 0.000 0.267 89 K C -1.617 174.908 176.600 -0.125 0.000 0.994 89 K CA -0.585 55.643 56.287 -0.098 0.000 0.860 89 K CB 1.487 33.955 32.500 -0.054 0.000 1.099 89 K HN 0.562 nan 8.250 nan 0.000 0.448 90 V N 4.181 124.009 119.914 -0.143 0.000 2.370 90 V HA 0.353 4.472 4.120 -0.002 0.000 0.283 90 V C -0.420 175.613 176.094 -0.103 0.000 1.023 90 V CA -0.716 61.504 62.300 -0.133 0.000 0.857 90 V CB 1.249 32.983 31.823 -0.149 0.000 0.985 90 V HN 0.819 nan 8.190 nan 0.000 0.443 91 E N 2.243 122.400 120.200 -0.072 0.000 2.359 91 E HA 0.795 5.144 4.350 -0.002 0.000 0.266 91 E C -0.256 176.332 176.600 -0.020 0.000 0.920 91 E CA -0.944 55.429 56.400 -0.045 0.000 0.788 91 E CB 2.146 31.827 29.700 -0.032 0.000 1.279 91 E HN 0.781 nan 8.360 nan 0.000 0.438 92 A N 0.949 123.771 122.820 0.003 0.000 2.366 92 A HA 0.190 4.509 4.320 -0.002 0.000 0.250 92 A C -0.261 177.352 177.584 0.049 0.000 1.099 92 A CA -0.372 51.681 52.037 0.026 0.000 0.794 92 A CB 0.101 19.129 19.000 0.047 0.000 1.056 92 A HN 0.466 nan 8.150 nan 0.000 0.499 93 L N 1.216 122.478 121.223 0.064 0.000 2.562 93 L HA 0.345 4.684 4.340 -0.002 0.000 0.271 93 L C 0.954 177.961 176.870 0.229 0.000 1.167 93 L CA 0.870 55.786 54.840 0.127 0.000 0.917 93 L CB -0.565 41.554 42.059 0.101 0.000 1.187 93 L HN 0.816 nan 8.230 nan 0.000 0.482 94 A N 4.266 127.192 122.820 0.177 0.000 2.366 94 A HA 0.228 4.547 4.320 -0.002 0.000 0.250 94 A C 0.941 178.624 177.584 0.164 0.000 1.099 94 A CA 0.433 52.559 52.037 0.149 0.000 0.794 94 A CB -0.266 18.794 19.000 0.100 0.000 1.056 94 A HN 0.970 nan 8.150 nan 0.000 0.499 95 N N -2.113 116.638 118.700 0.084 0.000 2.714 95 N HA -0.186 4.553 4.740 -0.002 0.000 0.250 95 N C -1.156 174.249 175.510 -0.176 0.000 1.117 95 N CA 1.102 54.155 53.050 0.004 0.000 0.719 95 N CB -1.307 37.258 38.487 0.130 0.000 1.081 95 N HN 0.524 nan 8.380 nan 0.000 0.557 96 F N -0.365 119.666 119.950 0.135 0.000 2.608 96 F HA 0.444 4.970 4.527 -0.002 0.000 0.309 96 F C -2.173 173.662 175.800 0.059 0.000 1.103 96 F CA -1.844 56.223 58.000 0.112 0.000 0.954 96 F CB 1.831 40.882 39.000 0.085 0.000 1.267 96 F HN -0.267 nan 8.300 nan 0.000 0.444 97 P HA 0.293 nan 4.420 nan 0.000 0.281 97 P C -0.597 176.789 177.300 0.143 0.000 1.252 97 P CA -0.055 63.138 63.100 0.154 0.000 0.778 97 P CB 0.900 32.681 31.700 0.135 0.000 0.895 98 I N 3.542 124.167 120.570 0.093 0.000 2.406 98 I HA 0.014 4.183 4.170 -0.002 0.000 0.293 98 I C 1.634 177.878 176.117 0.211 0.000 1.101 98 I CA -0.139 61.231 61.300 0.116 0.000 1.334 98 I CB 0.325 38.346 38.000 0.034 0.000 1.421 98 I HN 0.307 nan 8.210 nan 0.000 0.513 99 E N 5.637 125.943 120.200 0.178 0.000 2.028 99 E HA 0.013 4.362 4.350 -0.002 0.000 0.190 99 E C 0.815 177.525 176.600 0.183 0.000 0.984 99 E CA 0.962 57.462 56.400 0.167 0.000 0.800 99 E CB 0.217 29.973 29.700 0.093 0.000 0.758 99 E HN 0.526 nan 8.360 nan 0.000 0.448 100 R N 0.309 120.903 120.500 0.156 0.000 2.536 100 R HA 0.046 4.385 4.340 -0.002 0.000 0.269 100 R C -0.638 175.736 176.300 0.123 0.000 1.113 100 R CA -0.131 56.026 56.100 0.096 0.000 0.948 100 R CB 1.137 31.448 30.300 0.019 0.000 1.237 100 R HN -0.157 nan 8.270 nan 0.000 0.441 101 D N 2.046 122.532 120.400 0.143 0.000 4.315 101 D HA -0.315 4.324 4.640 -0.002 0.000 0.333 101 D C 0.819 177.181 176.300 0.104 0.000 0.542 101 D CA 2.589 56.660 54.000 0.117 0.000 1.002 101 D CB -0.344 40.505 40.800 0.081 0.000 0.440 101 D HN 0.610 nan 8.370 nan 0.000 0.310 102 L N 0.525 121.803 121.223 0.092 0.000 2.910 102 L HA 0.268 4.607 4.340 -0.002 0.000 0.252 102 L C -0.104 176.808 176.870 0.069 0.000 1.195 102 L CA -0.269 54.617 54.840 0.075 0.000 1.003 102 L CB 0.799 42.903 42.059 0.076 0.000 1.328 102 L HN -0.072 nan 8.230 nan 0.000 0.540 103 V N 0.674 120.629 119.914 0.069 0.000 2.532 103 V HA 0.557 4.676 4.120 -0.002 0.000 0.295 103 V C 0.162 176.276 176.094 0.033 0.000 1.041 103 V CA -0.784 61.539 62.300 0.040 0.000 0.926 103 V CB 2.013 33.859 31.823 0.038 0.000 0.992 103 V HN 0.054 nan 8.190 nan 0.000 0.457 104 V N -0.248 119.653 119.914 -0.022 0.000 3.078 104 V HA 0.655 4.774 4.120 -0.002 0.000 0.311 104 V C -0.759 175.304 176.094 -0.051 0.000 1.138 104 V CA -0.881 61.403 62.300 -0.028 0.000 1.007 104 V CB 2.133 33.892 31.823 -0.106 0.000 1.045 104 V HN 0.729 nan 8.190 nan 0.000 0.432 105 D N 3.101 123.529 120.400 0.046 0.000 2.359 105 D HA 0.263 4.902 4.640 -0.002 0.000 0.250 105 D C 0.758 177.100 176.300 0.070 0.000 1.264 105 D CA -0.171 53.880 54.000 0.085 0.000 0.911 105 D CB 1.097 41.994 40.800 0.162 0.000 1.056 105 D HN 0.519 nan 8.370 nan 0.000 0.499 106 M N 2.305 121.890 119.600 -0.024 0.000 2.556 106 M HA -0.033 4.447 4.480 -0.002 0.000 0.245 106 M C 1.706 178.103 176.300 0.161 0.000 1.128 106 M CA 0.359 55.655 55.300 -0.007 0.000 1.069 106 M CB -0.687 31.877 32.600 -0.061 0.000 1.469 106 M HN 0.292 nan 8.290 nan 0.000 0.494 107 T N -0.438 114.204 114.554 0.147 0.000 2.653 107 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 107 T C 1.719 176.525 174.700 0.176 0.000 1.035 107 T CA 2.128 64.305 62.100 0.130 0.000 1.154 107 T CB -0.449 68.490 68.868 0.118 0.000 0.862 107 T HN 0.468 nan 8.240 nan 0.000 0.441 108 H N -0.075 119.124 119.070 0.216 0.000 2.319 108 H HA -0.075 4.480 4.556 -0.002 0.000 0.299 108 H C 1.909 177.385 175.328 0.247 0.000 1.092 108 H CA 1.796 57.999 56.048 0.258 0.000 1.302 108 H CB -0.422 29.566 29.762 0.376 0.000 1.373 108 H HN 0.332 nan 8.280 nan 0.000 0.497 109 F N 0.630 120.696 119.950 0.192 0.000 2.134 109 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 109 F C 1.898 177.631 175.800 -0.112 0.000 1.097 109 F CA 1.061 59.013 58.000 -0.080 0.000 1.264 109 F CB -0.345 38.538 39.000 -0.195 0.000 1.001 109 F HN 0.156 nan 8.300 nan 0.000 0.479 110 I N 0.513 120.977 120.570 -0.177 0.000 2.133 110 I HA -0.249 3.920 4.170 -0.002 0.000 0.238 110 I C 2.301 178.292 176.117 -0.211 0.000 1.074 110 I CA 1.430 62.578 61.300 -0.254 0.000 1.342 110 I CB -1.729 36.211 38.000 -0.100 0.000 1.053 110 I HN 0.219 nan 8.210 nan 0.000 0.404 111 E N 1.135 121.261 120.200 -0.124 0.000 2.086 111 E HA -0.214 4.135 4.350 -0.002 0.000 0.200 111 E C 2.330 178.841 176.600 -0.147 0.000 1.012 111 E CA 2.045 58.377 56.400 -0.112 0.000 0.812 111 E CB -0.117 29.529 29.700 -0.090 0.000 0.743 111 E HN 0.396 nan 8.360 nan 0.000 0.453 112 S N 0.814 116.400 115.700 -0.190 0.000 2.359 112 S HA -0.200 4.269 4.470 -0.002 0.000 0.223 112 S C 1.908 176.410 174.600 -0.163 0.000 1.039 112 S CA 1.085 59.190 58.200 -0.158 0.000 1.042 112 S CB -0.278 62.865 63.200 -0.095 0.000 0.915 112 S HN 0.081 nan 8.310 nan 0.000 0.439 113 L N 1.753 122.813 121.223 -0.271 0.000 2.012 113 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 113 L C 2.418 179.201 176.870 -0.145 0.000 1.073 113 L CA 1.611 56.306 54.840 -0.241 0.000 0.748 113 L CB -1.153 40.680 42.059 -0.376 0.000 0.891 113 L HN 0.342 nan 8.230 nan 0.000 0.431 114 E N -0.564 119.558 120.200 -0.130 0.000 2.049 114 E HA -0.266 4.083 4.350 -0.002 0.000 0.198 114 E C 2.061 178.624 176.600 -0.062 0.000 1.007 114 E CA 1.379 57.736 56.400 -0.071 0.000 0.809 114 E CB -0.331 29.334 29.700 -0.059 0.000 0.749 114 E HN 0.497 nan 8.360 nan 0.000 0.450 115 A N 1.088 123.866 122.820 -0.071 0.000 2.225 115 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 115 A C 1.823 179.366 177.584 -0.068 0.000 1.164 115 A CA 0.763 52.767 52.037 -0.056 0.000 0.710 115 A CB -0.372 18.598 19.000 -0.050 0.000 0.780 115 A HN 0.156 nan 8.150 nan 0.000 0.473 116 I N -1.395 119.119 120.570 -0.093 0.000 3.419 116 I HA 0.010 4.179 4.170 -0.002 0.000 0.286 116 I C 0.271 176.259 176.117 -0.216 0.000 1.268 116 I CA 0.456 61.685 61.300 -0.118 0.000 1.414 116 I CB -1.322 36.622 38.000 -0.094 0.000 1.074 116 I HN 0.303 nan 8.210 nan 0.000 0.457 117 K N 1.107 121.369 120.400 -0.230 0.000 3.619 117 K HA -0.124 4.195 4.320 -0.002 0.000 0.275 117 K C -2.282 173.739 176.600 -0.965 0.000 0.993 117 K CA -0.099 55.907 56.287 -0.469 0.000 0.787 117 K CB -1.350 30.886 32.500 -0.440 0.000 1.431 117 K HN 0.263 nan 8.250 nan 0.000 0.451 118 P HA 0.090 nan 4.420 nan 0.000 0.266 118 P C -1.061 175.628 177.300 -1.018 0.000 1.586 118 P CA 0.278 62.915 63.100 -0.772 0.000 1.088 118 P CB -0.197 31.412 31.700 -0.152 0.000 1.584 119 Y N 0.833 120.295 120.300 -1.397 0.000 2.852 119 Y HA 0.378 4.927 4.550 -0.001 0.000 0.350 119 Y C -0.850 174.754 175.900 -0.494 0.000 1.272 119 Y CA -1.697 55.918 58.100 -0.808 0.000 1.086 119 Y CB 0.084 38.362 38.460 -0.305 0.000 1.408 119 Y HN -0.120 nan 8.280 nan 0.000 0.447 120 I N 3.146 123.809 120.570 0.155 0.000 2.533 120 I HA 0.267 4.437 4.170 -0.002 0.000 0.284 120 I C -0.246 175.984 176.117 0.187 0.000 1.109 120 I CA -0.002 61.391 61.300 0.156 0.000 1.412 120 I CB 0.006 38.100 38.000 0.156 0.000 1.396 120 I HN 0.506 nan 8.210 nan 0.000 0.543 121 I N 4.757 125.393 120.570 0.109 0.000 2.499 121 I HA 0.552 4.721 4.170 -0.002 0.000 0.288 121 I C 0.696 176.883 176.117 0.118 0.000 1.048 121 I CA -0.212 61.154 61.300 0.111 0.000 1.062 121 I CB 1.954 39.984 38.000 0.050 0.000 1.238 121 I HN 0.778 nan 8.210 nan 0.000 0.426 122 G N 4.984 113.839 108.800 0.090 0.000 2.799 122 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.200 122 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.200 122 G C 0.197 175.076 174.900 -0.035 0.000 1.206 122 G CA -0.531 44.604 45.100 0.058 0.000 0.827 122 G HN 0.571 nan 8.290 nan 0.000 0.511 123 N N 1.560 120.264 118.700 0.007 0.000 2.420 123 N HA 0.379 5.118 4.740 -0.002 0.000 0.262 123 N C 1.026 176.527 175.510 -0.015 0.000 1.144 123 N CA 0.629 53.657 53.050 -0.036 0.000 0.952 123 N CB 0.957 39.458 38.487 0.024 0.000 1.081 123 N HN 0.272 nan 8.380 nan 0.000 0.480 124 S N 3.111 118.790 115.700 -0.035 0.000 2.575 124 S HA 0.012 4.481 4.470 -0.002 0.000 0.215 124 S C 0.821 175.411 174.600 -0.016 0.000 0.966 124 S CA -0.245 57.942 58.200 -0.022 0.000 0.911 124 S CB 0.121 63.305 63.200 -0.028 0.000 0.780 124 S HN 0.572 nan 8.310 nan 0.000 0.514 125 R N 2.418 122.909 120.500 -0.015 0.000 2.537 125 R HA 0.049 4.388 4.340 -0.002 0.000 0.281 125 R C 0.010 176.309 176.300 -0.001 0.000 0.988 125 R CA 0.807 56.903 56.100 -0.007 0.000 1.077 125 R CB 0.245 30.543 30.300 -0.003 0.000 0.932 125 R HN 0.380 nan 8.270 nan 0.000 0.409 126 T N 1.301 115.854 114.554 -0.003 0.000 2.927 126 T HA 0.426 4.775 4.350 -0.002 0.000 0.281 126 T C 1.381 176.082 174.700 0.001 0.000 0.998 126 T CA -0.451 61.648 62.100 -0.002 0.000 1.019 126 T CB 1.785 70.650 68.868 -0.005 0.000 1.061 126 T HN 0.624 nan 8.240 nan 0.000 0.518 127 A N 1.562 124.382 122.820 0.001 0.000 1.917 127 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 127 A C 1.977 179.563 177.584 0.003 0.000 1.182 127 A CA 1.940 53.979 52.037 0.003 0.000 0.633 127 A CB -1.088 17.912 19.000 0.001 0.000 0.819 127 A HN 0.993 nan 8.150 nan 0.000 0.448 128 D N -0.495 119.905 120.400 0.001 0.000 2.378 128 D HA -0.161 4.478 4.640 -0.002 0.000 0.222 128 D C 1.515 177.816 176.300 0.002 0.000 0.980 128 D CA 0.948 54.949 54.000 0.001 0.000 0.907 128 D CB -0.516 40.284 40.800 -0.001 0.000 0.899 128 D HN 0.683 nan 8.370 nan 0.000 0.527 129 Q N 0.383 120.184 119.800 0.002 0.000 2.389 129 Q HA 0.246 4.585 4.340 -0.002 0.000 0.204 129 Q C 1.117 177.121 176.000 0.006 0.000 0.944 129 Q CA 0.617 56.422 55.803 0.003 0.000 0.908 129 Q CB 0.445 29.185 28.738 0.003 0.000 1.002 129 Q HN 0.449 nan 8.270 nan 0.000 0.493 130 G N 0.591 109.395 108.800 0.007 0.000 2.500 130 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.209 130 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.209 130 G C -0.608 174.300 174.900 0.014 0.000 1.283 130 G CA -0.342 44.764 45.100 0.010 0.000 0.960 130 G HN 0.113 nan 8.290 nan 0.000 0.528 131 T N 0.571 115.135 114.554 0.016 0.000 2.907 131 T HA 0.531 4.881 4.350 -0.002 0.000 0.284 131 T C 0.448 175.164 174.700 0.025 0.000 1.004 131 T CA -0.353 61.760 62.100 0.021 0.000 1.063 131 T CB 0.292 69.174 68.868 0.022 0.000 0.992 131 T HN 0.621 nan 8.240 nan 0.000 0.483 132 N N 3.755 122.474 118.700 0.031 0.000 2.468 132 N HA 0.126 4.865 4.740 -0.002 0.000 0.265 132 N C -0.343 175.191 175.510 0.040 0.000 1.199 132 N CA -0.121 52.951 53.050 0.037 0.000 0.928 132 N CB 0.339 38.854 38.487 0.046 0.000 1.059 132 N HN 0.501 nan 8.380 nan 0.000 0.467 133 I N 1.869 122.462 120.570 0.038 0.000 2.505 133 I HA -0.015 4.154 4.170 -0.002 0.000 0.287 133 I C 0.789 176.935 176.117 0.047 0.000 1.104 133 I CA 0.521 61.844 61.300 0.039 0.000 1.387 133 I CB 0.050 38.069 38.000 0.033 0.000 1.404 133 I HN 0.322 nan 8.210 nan 0.000 0.528 134 Q N 4.876 124.707 119.800 0.051 0.000 2.310 134 Q HA 0.434 4.773 4.340 -0.002 0.000 0.270 134 Q C -0.883 175.152 176.000 0.059 0.000 1.025 134 Q CA -0.646 55.196 55.803 0.065 0.000 0.772 134 Q CB 1.359 30.149 28.738 0.086 0.000 1.253 134 Q HN 0.667 nan 8.270 nan 0.000 0.450 135 T N 4.927 119.516 114.554 0.057 0.000 2.898 135 T HA 0.112 4.461 4.350 -0.002 0.000 0.301 135 T C -1.901 172.829 174.700 0.049 0.000 1.049 135 T CA -1.139 60.989 62.100 0.047 0.000 1.095 135 T CB 0.717 69.610 68.868 0.042 0.000 0.976 135 T HN 0.507 nan 8.240 nan 0.000 0.539 136 P HA -0.054 nan 4.420 nan 0.000 0.217 136 P C 1.416 178.731 177.300 0.025 0.000 1.150 136 P CA 0.820 63.936 63.100 0.027 0.000 0.832 136 P CB -0.051 31.658 31.700 0.015 0.000 0.787 137 A N -0.145 122.692 122.820 0.028 0.000 1.908 137 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 137 A C 2.236 179.851 177.584 0.052 0.000 1.181 137 A CA 1.687 53.742 52.037 0.031 0.000 0.627 137 A CB -1.374 17.643 19.000 0.029 0.000 0.818 137 A HN 0.204 nan 8.150 nan 0.000 0.445 138 Q N -1.258 118.583 119.800 0.068 0.000 2.224 138 Q HA -0.030 4.309 4.340 -0.002 0.000 0.203 138 Q C 2.136 178.241 176.000 0.175 0.000 0.970 138 Q CA 1.329 57.195 55.803 0.105 0.000 0.865 138 Q CB -0.183 28.612 28.738 0.095 0.000 0.922 138 Q HN 0.708 nan 8.270 nan 0.000 0.445 139 M N -0.481 119.189 119.600 0.116 0.000 2.193 139 M HA -0.060 4.419 4.480 -0.002 0.000 0.265 139 M C 2.275 178.492 176.300 -0.139 0.000 1.071 139 M CA 1.080 56.389 55.300 0.015 0.000 1.140 139 M CB -0.180 32.400 32.600 -0.034 0.000 1.369 139 M HN 0.213 nan 8.290 nan 0.000 0.423 140 A N 0.718 123.520 122.820 -0.031 0.000 2.076 140 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 140 A C 2.020 179.603 177.584 -0.002 0.000 1.160 140 A CA 1.504 53.519 52.037 -0.037 0.000 0.653 140 A CB -0.592 18.394 19.000 -0.024 0.000 0.801 140 A HN 0.446 nan 8.150 nan 0.000 0.455 141 K N -1.383 119.064 120.400 0.079 0.000 2.097 141 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 141 K C 1.434 178.192 176.600 0.263 0.000 1.049 141 K CA 1.856 58.241 56.287 0.164 0.000 0.933 141 K CB -0.282 32.327 32.500 0.181 0.000 0.717 141 K HN 0.939 nan 8.250 nan 0.000 0.442 142 Y N -3.341 117.022 120.300 0.104 0.000 2.527 142 Y HA 0.253 4.802 4.550 -0.001 0.000 0.247 142 Y C 1.855 177.827 175.900 0.121 0.000 1.138 142 Y CA -0.511 57.690 58.100 0.167 0.000 1.228 142 Y CB -0.359 38.101 38.460 -0.000 0.000 1.252 142 Y HN -0.024 nan 8.280 nan 0.000 0.531 143 H N 1.853 120.626 119.070 -0.495 0.000 2.267 143 H HA -0.205 4.351 4.556 -0.001 0.000 0.297 143 H C 1.908 177.055 175.328 -0.302 0.000 1.080 143 H CA 2.570 58.339 56.048 -0.465 0.000 1.278 143 H CB -0.249 29.289 29.762 -0.373 0.000 1.365 143 H HN 0.623 nan 8.280 nan 0.000 0.489 144 Q N -0.414 119.285 119.800 -0.169 0.000 2.152 144 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 144 Q C 2.011 177.832 176.000 -0.299 0.000 0.985 144 Q CA 1.982 57.588 55.803 -0.327 0.000 0.863 144 Q CB -0.161 28.199 28.738 -0.629 0.000 0.904 144 Q HN 0.412 nan 8.270 nan 0.000 0.422 145 F N -0.595 119.368 119.950 0.021 0.000 2.710 145 F HA 0.059 4.585 4.527 -0.002 0.000 0.298 145 F C 2.366 178.171 175.800 0.008 0.000 1.137 145 F CA 0.390 58.400 58.000 0.017 0.000 1.444 145 F CB -0.065 38.928 39.000 -0.012 0.000 1.111 145 F HN -0.033 nan 8.300 nan 0.000 0.580 146 S N 0.220 115.983 115.700 0.104 0.000 2.368 146 S HA -0.084 4.385 4.470 -0.002 0.000 0.224 146 S C 2.220 176.833 174.600 0.023 0.000 1.029 146 S CA 1.152 59.367 58.200 0.025 0.000 0.988 146 S CB -0.894 62.229 63.200 -0.129 0.000 0.838 146 S HN 0.452 nan 8.310 nan 0.000 0.462 147 G N 0.562 109.380 108.800 0.030 0.000 3.262 147 G HA2 0.057 4.016 3.960 -0.002 0.000 0.222 147 G HA3 0.057 4.016 3.960 -0.002 0.000 0.222 147 G C 0.176 175.110 174.900 0.058 0.000 1.269 147 G CA -0.277 44.848 45.100 0.042 0.000 1.032 147 G HN 0.509 nan 8.290 nan 0.000 0.502 148 C N 1.206 120.552 119.300 0.076 0.000 2.499 148 C HA 0.450 4.909 4.460 -0.002 0.000 0.386 148 C C 1.674 176.713 174.990 0.082 0.000 1.293 148 C CA -1.062 58.011 59.018 0.092 0.000 1.884 148 C CB -0.907 26.910 27.740 0.128 0.000 2.509 148 C HN 0.582 nan 8.230 nan 0.000 0.566 149 I N 3.027 123.641 120.570 0.075 0.000 3.884 149 I HA 0.303 4.473 4.170 -0.002 0.000 0.330 149 I C 0.564 176.736 176.117 0.092 0.000 1.451 149 I CA -0.119 61.220 61.300 0.065 0.000 1.165 149 I CB -0.674 37.351 38.000 0.041 0.000 1.097 149 I HN 0.689 nan 8.210 nan 0.000 0.404 150 N N 0.923 119.718 118.700 0.157 0.000 2.686 150 N HA -0.289 4.450 4.740 -0.002 0.000 0.249 150 N C 1.455 177.090 175.510 0.207 0.000 1.082 150 N CA 1.280 54.519 53.050 0.315 0.000 0.725 150 N CB -2.257 36.377 38.487 0.245 0.000 1.009 150 N HN 0.915 nan 8.380 nan 0.000 0.545 151 C N -1.719 117.607 119.300 0.044 0.000 2.429 151 C HA 0.204 4.664 4.460 -0.002 0.000 0.277 151 C C 2.066 176.919 174.990 -0.228 0.000 1.262 151 C CA 1.285 60.268 59.018 -0.059 0.000 1.733 151 C CB -1.061 26.650 27.740 -0.047 0.000 2.010 151 C HN 1.114 nan 8.230 nan 0.000 0.483 152 G N 0.529 109.118 108.800 -0.351 0.000 2.131 152 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.223 152 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.223 152 G C 0.509 175.280 174.900 -0.216 0.000 0.990 152 G CA 0.393 45.109 45.100 -0.640 0.000 0.671 152 G HN 0.614 nan 8.290 nan 0.000 0.521 153 L N 0.355 121.510 121.223 -0.113 0.000 2.141 153 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 153 L C 3.297 180.153 176.870 -0.023 0.000 1.094 153 L CA 1.978 56.785 54.840 -0.054 0.000 0.763 153 L CB -0.712 41.301 42.059 -0.076 0.000 0.908 153 L HN 0.752 nan 8.230 nan 0.000 0.437 154 C N -2.479 116.822 119.300 0.003 0.000 2.419 154 C HA -0.137 4.322 4.460 -0.002 0.000 0.283 154 C C 2.414 177.385 174.990 -0.032 0.000 1.373 154 C CA -0.221 58.797 59.018 0.000 0.000 1.781 154 C CB -1.510 26.245 27.740 0.025 0.000 1.886 154 C HN 0.409 nan 8.230 nan 0.000 0.520 155 Y N 1.955 122.112 120.300 -0.238 0.000 2.314 155 Y HA 0.249 4.798 4.550 -0.001 0.000 0.294 155 Y C 2.840 178.616 175.900 -0.206 0.000 1.119 155 Y CA 0.992 58.847 58.100 -0.408 0.000 1.179 155 Y CB -1.000 37.033 38.460 -0.713 0.000 1.025 155 Y HN 0.296 nan 8.280 nan 0.000 0.541 156 A N 0.024 122.906 122.820 0.103 0.000 1.972 156 A HA -0.079 4.241 4.320 -0.002 0.000 0.219 156 A C 2.397 180.060 177.584 0.132 0.000 1.169 156 A CA 1.724 53.839 52.037 0.130 0.000 0.635 156 A CB -1.037 18.052 19.000 0.149 0.000 0.810 156 A HN 0.363 nan 8.150 nan 0.000 0.446 157 A N -1.474 121.409 122.820 0.104 0.000 1.929 157 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 157 A C 1.480 179.221 177.584 0.262 0.000 1.176 157 A CA 0.991 53.151 52.037 0.204 0.000 0.628 157 A CB -1.018 17.966 19.000 -0.026 0.000 0.816 157 A HN 0.641 nan 8.150 nan 0.000 0.444 158 C N 2.237 121.628 119.300 0.152 0.000 2.540 158 C HA 0.373 4.832 4.460 -0.002 0.000 0.377 158 C C -0.545 174.565 174.990 0.200 0.000 1.274 158 C CA -1.395 57.726 59.018 0.172 0.000 1.718 158 C CB 0.222 28.042 27.740 0.134 0.000 2.391 158 C HN 0.453 nan 8.230 nan 0.000 0.565 159 P HA -0.130 nan 4.420 nan 0.000 0.221 159 P C 1.218 178.578 177.300 0.100 0.000 1.150 159 P CA 1.395 64.559 63.100 0.107 0.000 0.800 159 P CB 0.083 31.820 31.700 0.062 0.000 0.787 160 Q N -1.344 118.520 119.800 0.108 0.000 2.291 160 Q HA -0.101 4.238 4.340 -0.002 0.000 0.205 160 Q C 1.948 178.060 176.000 0.187 0.000 0.970 160 Q CA 0.905 56.725 55.803 0.028 0.000 0.876 160 Q CB -0.953 27.685 28.738 -0.166 0.000 0.935 160 Q HN 0.303 nan 8.270 nan 0.000 0.455 161 F N 0.590 120.681 119.950 0.235 0.000 2.163 161 F HA 0.035 4.561 4.527 -0.002 0.000 0.297 161 F C 2.066 177.901 175.800 0.058 0.000 1.094 161 F CA 1.445 59.591 58.000 0.244 0.000 1.290 161 F CB -0.365 38.674 39.000 0.065 0.000 1.017 161 F HN 0.088 nan 8.300 nan 0.000 0.483 162 G N -0.055 108.770 108.800 0.042 0.000 2.559 162 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 162 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 162 G C 1.518 176.354 174.900 -0.108 0.000 1.126 162 G CA 0.919 45.976 45.100 -0.072 0.000 0.778 162 G HN 0.432 nan 8.290 nan 0.000 0.543 163 L N -0.991 120.184 121.223 -0.080 0.000 2.425 163 L HA 0.281 4.620 4.340 -0.002 0.000 0.215 163 L C 0.612 177.424 176.870 -0.096 0.000 1.065 163 L CA 0.069 54.864 54.840 -0.075 0.000 0.842 163 L CB 0.314 42.346 42.059 -0.045 0.000 1.033 163 L HN 0.069 nan 8.230 nan 0.000 0.474 164 N N -0.141 118.496 118.700 -0.105 0.000 2.696 164 N HA 0.227 4.966 4.740 -0.002 0.000 0.246 164 N C -2.199 173.199 175.510 -0.187 0.000 1.057 164 N CA -1.895 51.105 53.050 -0.084 0.000 0.867 164 N CB 1.505 39.982 38.487 -0.016 0.000 1.141 164 N HN -0.230 nan 8.380 nan 0.000 0.517 165 P HA -0.113 nan 4.420 nan 0.000 0.221 165 P C 0.669 177.806 177.300 -0.272 0.000 1.150 165 P CA 0.973 63.680 63.100 -0.654 0.000 0.800 165 P CB 0.181 31.588 31.700 -0.489 0.000 0.787 166 E N -1.063 119.153 120.200 0.027 0.000 2.409 166 E HA -0.147 4.202 4.350 -0.002 0.000 0.198 166 E C 0.458 177.277 176.600 0.365 0.000 1.024 166 E CA -0.194 56.355 56.400 0.249 0.000 0.861 166 E CB -0.814 28.983 29.700 0.160 0.000 0.788 166 E HN 0.105 nan 8.360 nan 0.000 0.521 167 F N 3.506 123.555 119.950 0.165 0.000 2.593 167 F HA -0.059 4.467 4.527 -0.001 0.000 0.393 167 F C 1.277 177.326 175.800 0.415 0.000 1.037 167 F CA -1.055 57.084 58.000 0.232 0.000 1.195 167 F CB 0.359 39.479 39.000 0.200 0.000 1.034 167 F HN 0.037 nan 8.300 nan 0.000 0.552 168 I N 3.729 124.425 120.570 0.209 0.000 2.226 168 I HA 0.223 4.392 4.170 -0.002 0.000 0.245 168 I C 1.104 177.119 176.117 -0.170 0.000 1.100 168 I CA 0.973 62.304 61.300 0.052 0.000 1.374 168 I CB -0.956 37.083 38.000 0.065 0.000 1.057 168 I HN 0.856 nan 8.210 nan 0.000 0.413 169 G N 0.117 108.347 108.800 -0.950 0.000 2.497 169 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.686 169 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.686 169 G C -2.521 171.943 174.900 -0.726 0.000 1.288 169 G CA -0.412 43.861 45.100 -1.378 0.000 0.899 169 G HN 0.039 nan 8.290 nan 0.000 0.608 170 P HA -0.045 nan 4.420 nan 0.000 0.211 170 P C 2.395 179.709 177.300 0.024 0.000 1.179 170 P CA 3.084 66.047 63.100 -0.229 0.000 0.910 170 P CB -0.068 31.497 31.700 -0.225 0.000 0.785 171 A N -0.061 122.933 122.820 0.290 0.000 1.892 171 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 171 A C 2.352 180.065 177.584 0.215 0.000 1.188 171 A CA 2.710 54.959 52.037 0.353 0.000 0.631 171 A CB -1.771 17.594 19.000 0.608 0.000 0.822 171 A HN 0.197 nan 8.150 nan 0.000 0.447 172 A N 0.148 123.099 122.820 0.218 0.000 1.859 172 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 172 A C 2.136 179.745 177.584 0.041 0.000 1.209 172 A CA 1.940 54.019 52.037 0.071 0.000 0.639 172 A CB -0.906 18.127 19.000 0.055 0.000 0.835 172 A HN 0.556 nan 8.150 nan 0.000 0.450 173 I N -0.363 120.217 120.570 0.018 0.000 2.151 173 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 173 I C 2.632 178.754 176.117 0.009 0.000 1.080 173 I CA 1.904 63.194 61.300 -0.015 0.000 1.339 173 I CB -0.966 37.001 38.000 -0.054 0.000 1.039 173 I HN 0.329 nan 8.210 nan 0.000 0.409 174 T N 1.180 115.759 114.554 0.041 0.000 2.684 174 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 174 T C 1.887 176.631 174.700 0.072 0.000 1.036 174 T CA 1.380 63.519 62.100 0.065 0.000 1.148 174 T CB -0.421 68.535 68.868 0.146 0.000 0.863 174 T HN 0.148 nan 8.240 nan 0.000 0.436 175 L N 1.031 122.313 121.223 0.098 0.000 2.093 175 L HA 0.129 4.468 4.340 -0.002 0.000 0.208 175 L C 2.680 179.651 176.870 0.170 0.000 1.085 175 L CA 1.493 56.407 54.840 0.123 0.000 0.755 175 L CB -0.972 41.167 42.059 0.133 0.000 0.904 175 L HN 0.255 nan 8.230 nan 0.000 0.435 176 A N -1.657 121.227 122.820 0.107 0.000 1.883 176 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 176 A C 2.382 180.025 177.584 0.098 0.000 1.186 176 A CA 1.955 54.041 52.037 0.081 0.000 0.624 176 A CB -1.076 17.931 19.000 0.011 0.000 0.822 176 A HN 0.668 nan 8.150 nan 0.000 0.444 177 H N -1.037 117.978 119.070 -0.090 0.000 2.457 177 H HA -0.072 4.483 4.556 -0.002 0.000 0.294 177 H C 2.395 177.617 175.328 -0.177 0.000 1.064 177 H CA 1.004 56.942 56.048 -0.184 0.000 1.330 177 H CB -0.004 29.559 29.762 -0.332 0.000 1.395 177 H HN 0.465 nan 8.280 nan 0.000 0.541 178 R N 0.017 120.447 120.500 -0.116 0.000 2.083 178 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 178 R C 1.564 177.703 176.300 -0.269 0.000 1.137 178 R CA 1.882 57.894 56.100 -0.146 0.000 0.951 178 R CB -0.370 29.856 30.300 -0.122 0.000 0.851 178 R HN 0.356 nan 8.270 nan 0.000 0.434 179 Y N 1.013 121.238 120.300 -0.125 0.000 2.176 179 Y HA -0.065 4.485 4.550 -0.001 0.000 0.291 179 Y C 2.321 178.113 175.900 -0.181 0.000 1.122 179 Y CA 1.400 59.394 58.100 -0.177 0.000 1.128 179 Y CB -0.466 37.901 38.460 -0.155 0.000 1.005 179 Y HN 0.169 nan 8.280 nan 0.000 0.509 180 N N 0.291 119.013 118.700 0.036 0.000 2.247 180 N HA -0.181 4.559 4.740 -0.002 0.000 0.189 180 N C 1.419 176.897 175.510 -0.054 0.000 1.009 180 N CA 1.425 54.469 53.050 -0.010 0.000 0.872 180 N CB -0.230 38.273 38.487 0.027 0.000 0.980 180 N HN 0.458 nan 8.380 nan 0.000 0.436 181 E N 0.446 120.588 120.200 -0.096 0.000 2.250 181 E HA -0.016 4.333 4.350 -0.002 0.000 0.192 181 E C -0.052 176.442 176.600 -0.176 0.000 0.986 181 E CA 0.004 56.338 56.400 -0.111 0.000 0.849 181 E CB -0.169 29.439 29.700 -0.152 0.000 0.797 181 E HN 0.274 nan 8.360 nan 0.000 0.482 182 D N 1.375 121.543 120.400 -0.387 0.000 2.472 182 D HA -0.060 4.579 4.640 -0.002 0.000 0.248 182 D C 0.947 177.074 176.300 -0.289 0.000 1.174 182 D CA 0.173 53.797 54.000 -0.627 0.000 0.883 182 D CB 0.753 41.105 40.800 -0.747 0.000 1.149 182 D HN -0.049 nan 8.370 nan 0.000 0.488 183 S N 3.933 119.524 115.700 -0.180 0.000 2.723 183 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 183 S C 1.067 175.613 174.600 -0.091 0.000 0.967 183 S CA 0.221 58.362 58.200 -0.098 0.000 0.958 183 S CB 0.139 63.334 63.200 -0.008 0.000 0.778 183 S HN 0.358 nan 8.310 nan 0.000 0.537 184 R N 0.582 121.022 120.500 -0.100 0.000 2.508 184 R HA 0.360 4.699 4.340 -0.002 0.000 0.300 184 R C -0.858 175.468 176.300 0.043 0.000 0.970 184 R CA -0.134 55.984 56.100 0.030 0.000 1.102 184 R CB -0.372 29.959 30.300 0.052 0.000 1.246 184 R HN 0.459 nan 8.270 nan 0.000 0.539 185 D N -0.134 120.183 120.400 -0.139 0.000 2.280 185 D HA 0.174 4.813 4.640 -0.002 0.000 0.236 185 D C -0.018 176.120 176.300 -0.269 0.000 1.082 185 D CA -0.209 53.747 54.000 -0.073 0.000 0.834 185 D CB 0.653 41.433 40.800 -0.033 0.000 1.100 185 D HN 0.052 nan 8.370 nan 0.000 0.486 186 H N 1.389 120.458 119.070 -0.001 0.000 2.581 186 H HA 0.360 4.915 4.556 -0.002 0.000 0.275 186 H C 1.021 176.345 175.328 -0.007 0.000 1.126 186 H CA -0.317 55.730 56.048 -0.002 0.000 1.097 186 H CB 1.455 31.219 29.762 0.003 0.000 1.626 186 H HN 0.379 nan 8.280 nan 0.000 0.565 187 G N 0.369 109.203 108.800 0.057 0.000 4.098 187 G HA2 0.060 4.019 3.960 -0.002 0.000 0.300 187 G HA3 0.060 4.019 3.960 -0.002 0.000 0.300 187 G C 0.635 175.515 174.900 -0.033 0.000 1.187 187 G CA -0.492 44.614 45.100 0.009 0.000 0.964 187 G HN 0.139 nan 8.290 nan 0.000 0.559 188 K N 1.397 121.783 120.400 -0.024 0.000 2.057 188 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 188 K C 2.459 179.046 176.600 -0.023 0.000 1.049 188 K CA 1.338 57.607 56.287 -0.029 0.000 0.931 188 K CB -0.002 32.484 32.500 -0.022 0.000 0.714 188 K HN 0.394 nan 8.250 nan 0.000 0.440 189 K N 1.022 121.416 120.400 -0.010 0.000 2.280 189 K HA -0.121 4.198 4.320 -0.002 0.000 0.202 189 K C 1.212 177.804 176.600 -0.013 0.000 1.047 189 K CA 1.265 57.549 56.287 -0.005 0.000 0.942 189 K CB -0.087 32.416 32.500 0.005 0.000 0.739 189 K HN 0.120 nan 8.250 nan 0.000 0.457 190 E N 1.037 121.220 120.200 -0.028 0.000 2.478 190 E HA -0.048 4.301 4.350 -0.002 0.000 0.198 190 E C 1.568 178.136 176.600 -0.055 0.000 1.046 190 E CA 0.519 56.895 56.400 -0.040 0.000 0.870 190 E CB 0.207 29.873 29.700 -0.056 0.000 0.818 190 E HN 0.452 nan 8.360 nan 0.000 0.527 191 R N -1.217 119.251 120.500 -0.053 0.000 2.287 191 R HA 0.166 4.506 4.340 -0.002 0.000 0.197 191 R C 1.987 178.272 176.300 -0.024 0.000 0.900 191 R CA -0.200 55.867 56.100 -0.055 0.000 1.052 191 R CB -0.104 30.151 30.300 -0.074 0.000 1.117 191 R HN 0.002 nan 8.270 nan 0.000 0.568 192 M N 1.836 121.429 119.600 -0.012 0.000 2.151 192 M HA -0.211 4.268 4.480 -0.002 0.000 0.256 192 M C 2.364 178.681 176.300 0.029 0.000 1.072 192 M CA 2.163 57.470 55.300 0.011 0.000 1.090 192 M CB -0.956 31.657 32.600 0.021 0.000 1.294 192 M HN 0.237 nan 8.290 nan 0.000 0.415 193 A N -0.998 121.836 122.820 0.024 0.000 2.009 193 A HA -0.262 4.057 4.320 -0.002 0.000 0.222 193 A C 2.130 179.741 177.584 0.045 0.000 1.175 193 A CA 1.925 53.983 52.037 0.035 0.000 0.651 193 A CB -0.641 18.372 19.000 0.021 0.000 0.815 193 A HN 0.636 nan 8.150 nan 0.000 0.459 194 Q N -0.820 118.998 119.800 0.029 0.000 2.123 194 Q HA 0.061 4.401 4.340 -0.002 0.000 0.196 194 Q C 2.243 178.272 176.000 0.048 0.000 0.958 194 Q CA 1.056 56.880 55.803 0.035 0.000 0.841 194 Q CB -0.303 28.441 28.738 0.011 0.000 0.915 194 Q HN 0.753 nan 8.270 nan 0.000 0.455 195 L N 1.207 122.444 121.223 0.024 0.000 2.046 195 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 195 L C 1.625 178.519 176.870 0.039 0.000 1.077 195 L CA 0.933 55.770 54.840 -0.006 0.000 0.747 195 L CB -0.546 41.480 42.059 -0.055 0.000 0.896 195 L HN 0.144 nan 8.230 nan 0.000 0.432 196 N N -0.378 118.396 118.700 0.123 0.000 2.550 196 N HA -0.066 4.673 4.740 -0.002 0.000 0.186 196 N C 0.947 176.640 175.510 0.306 0.000 1.110 196 N CA 0.283 53.500 53.050 0.278 0.000 0.912 196 N CB -0.250 38.380 38.487 0.238 0.000 0.968 196 N HN 0.161 nan 8.380 nan 0.000 0.448 197 S N 0.691 116.511 115.700 0.199 0.000 2.576 197 S HA -0.021 4.448 4.470 -0.002 0.000 0.272 197 S C 1.322 176.058 174.600 0.226 0.000 1.352 197 S CA -0.357 57.951 58.200 0.179 0.000 1.021 197 S CB 0.675 63.956 63.200 0.136 0.000 0.887 197 S HN 0.149 nan 8.310 nan 0.000 0.542 198 Q N 1.937 121.843 119.800 0.176 0.000 2.508 198 Q HA -0.040 4.299 4.340 -0.002 0.000 0.214 198 Q C 0.509 176.596 176.000 0.146 0.000 0.979 198 Q CA 0.802 56.699 55.803 0.156 0.000 0.911 198 Q CB -0.340 28.456 28.738 0.098 0.000 0.969 198 Q HN 0.585 nan 8.270 nan 0.000 0.504 199 N N -0.101 118.707 118.700 0.180 0.000 2.236 199 N HA 0.070 4.809 4.740 -0.002 0.000 0.196 199 N C 0.850 176.569 175.510 0.349 0.000 1.114 199 N CA 0.534 53.745 53.050 0.267 0.000 0.859 199 N CB 0.610 39.244 38.487 0.244 0.000 0.982 199 N HN 0.169 nan 8.380 nan 0.000 0.493 200 G N 0.567 109.499 108.800 0.221 0.000 2.975 200 G HA2 0.195 4.154 3.960 -0.002 0.000 0.159 200 G HA3 0.195 4.154 3.960 -0.002 0.000 0.159 200 G C 1.369 176.310 174.900 0.068 0.000 1.525 200 G CA 0.359 45.549 45.100 0.151 0.000 1.075 200 G HN -0.008 nan 8.290 nan 0.000 0.574 201 V N -2.921 116.879 119.914 -0.190 0.000 2.380 201 V HA -0.178 3.942 4.120 -0.002 0.000 0.251 201 V C 2.079 177.889 176.094 -0.474 0.000 1.063 201 V CA 1.825 63.843 62.300 -0.469 0.000 1.055 201 V CB -1.102 30.188 31.823 -0.889 0.000 0.657 201 V HN 0.596 nan 8.190 nan 0.000 0.455 202 W N -0.136 121.151 121.300 -0.021 0.000 3.405 202 W HA 0.419 5.078 4.660 -0.002 0.000 0.300 202 W C 2.434 178.884 176.519 -0.116 0.000 1.286 202 W CA 0.380 57.692 57.345 -0.055 0.000 1.762 202 W CB -0.132 29.310 29.460 -0.029 0.000 1.087 202 W HN 0.121 nan 8.180 nan 0.000 0.703 203 S N -0.711 114.937 115.700 -0.086 0.000 2.502 203 S HA 0.011 4.480 4.470 -0.002 0.000 0.215 203 S C 0.779 175.073 174.600 -0.509 0.000 1.009 203 S CA -0.331 57.666 58.200 -0.339 0.000 0.908 203 S CB -0.209 62.643 63.200 -0.580 0.000 0.801 203 S HN 0.179 nan 8.310 nan 0.000 0.505 204 C N 3.930 122.988 119.300 -0.403 0.000 2.627 204 C HA 0.413 4.872 4.460 -0.002 0.000 0.404 204 C C 1.812 176.748 174.990 -0.090 0.000 1.340 204 C CA 0.202 59.065 59.018 -0.258 0.000 1.758 204 C CB -0.415 27.220 27.740 -0.174 0.000 2.501 204 C HN 0.607 nan 8.230 nan 0.000 0.588 205 T N 2.481 117.013 114.554 -0.036 0.000 3.206 205 T HA 0.190 4.539 4.350 -0.002 0.000 0.253 205 T C 0.630 175.441 174.700 0.184 0.000 1.042 205 T CA -0.264 61.873 62.100 0.062 0.000 0.931 205 T CB -0.672 68.215 68.868 0.031 0.000 1.029 205 T HN 0.988 nan 8.240 nan 0.000 0.564 206 F N 0.787 120.737 119.950 0.001 0.000 3.074 206 F HA -0.312 4.214 4.527 -0.001 0.000 0.287 206 F C 0.865 176.686 175.800 0.035 0.000 0.932 206 F CA -0.412 57.601 58.000 0.021 0.000 0.995 206 F CB -1.568 37.445 39.000 0.022 0.000 0.966 206 F HN 0.123 nan 8.300 nan 0.000 0.721 207 V N 0.145 120.228 119.914 0.282 0.000 2.343 207 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 207 V C 2.174 178.445 176.094 0.295 0.000 1.051 207 V CA 2.149 64.582 62.300 0.221 0.000 1.036 207 V CB -0.968 30.946 31.823 0.151 0.000 0.654 207 V HN 1.196 nan 8.190 nan 0.000 0.451 208 G N -1.729 107.262 108.800 0.319 0.000 2.143 208 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.248 208 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.248 208 G C 0.533 175.603 174.900 0.284 0.000 0.991 208 G CA 0.583 45.876 45.100 0.322 0.000 0.689 208 G HN 0.479 nan 8.290 nan 0.000 0.522 209 Y N 0.749 121.109 120.300 0.100 0.000 2.395 209 Y HA -0.009 4.540 4.550 -0.002 0.000 0.293 209 Y C 2.978 178.912 175.900 0.058 0.000 1.123 209 Y CA 1.198 59.342 58.100 0.074 0.000 1.227 209 Y CB -0.697 37.801 38.460 0.063 0.000 1.012 209 Y HN 0.752 nan 8.280 nan 0.000 0.552 210 C N -1.475 117.862 119.300 0.061 0.000 2.376 210 C HA -0.219 4.240 4.460 -0.002 0.000 0.275 210 C C 2.729 177.692 174.990 -0.046 0.000 1.200 210 C CA 1.457 60.458 59.018 -0.028 0.000 1.756 210 C CB -1.509 26.228 27.740 -0.005 0.000 2.050 210 C HN 0.474 nan 8.230 nan 0.000 0.460 211 S N 0.920 116.631 115.700 0.018 0.000 2.428 211 S HA -0.112 4.357 4.470 -0.002 0.000 0.230 211 S C 1.770 176.373 174.600 0.005 0.000 1.014 211 S CA 1.549 59.770 58.200 0.034 0.000 0.957 211 S CB -0.465 62.791 63.200 0.094 0.000 0.784 211 S HN 0.763 nan 8.310 nan 0.000 0.499 212 E N 1.441 121.630 120.200 -0.018 0.000 2.347 212 E HA -0.073 4.276 4.350 -0.002 0.000 0.196 212 E C 1.655 178.147 176.600 -0.180 0.000 1.008 212 E CA 0.937 57.313 56.400 -0.039 0.000 0.852 212 E CB 0.043 29.799 29.700 0.092 0.000 0.783 212 E HN 0.480 nan 8.360 nan 0.000 0.505 213 V N -2.902 116.840 119.914 -0.287 0.000 3.635 213 V HA 0.277 4.396 4.120 -0.002 0.000 0.266 213 V C 1.081 177.059 176.094 -0.192 0.000 1.316 213 V CA -0.285 61.844 62.300 -0.286 0.000 1.060 213 V CB -0.440 31.135 31.823 -0.414 0.000 0.820 213 V HN 0.183 nan 8.190 nan 0.000 0.447 214 C N 5.322 124.522 119.300 -0.167 0.000 2.616 214 C HA 0.289 4.748 4.460 -0.002 0.000 0.402 214 C C 0.187 175.015 174.990 -0.271 0.000 1.436 214 C CA -0.275 58.650 59.018 -0.155 0.000 1.521 214 C CB 0.272 27.956 27.740 -0.093 0.000 2.413 214 C HN 0.560 nan 8.230 nan 0.000 0.617 215 P HA -0.072 nan 4.420 nan 0.000 0.230 215 P C 0.794 177.909 177.300 -0.309 0.000 1.158 215 P CA 1.311 64.262 63.100 -0.248 0.000 0.769 215 P CB 0.047 31.686 31.700 -0.103 0.000 0.807 216 K N -1.218 119.051 120.400 -0.219 0.000 2.358 216 K HA 0.060 4.379 4.320 -0.002 0.000 0.197 216 K C -0.211 176.390 176.600 0.001 0.000 1.025 216 K CA -0.194 56.052 56.287 -0.068 0.000 1.104 216 K CB -0.426 32.075 32.500 0.002 0.000 0.855 216 K HN 0.255 nan 8.250 nan 0.000 0.531 217 H N -1.154 117.914 119.070 -0.003 0.000 2.756 217 H HA -0.111 4.444 4.556 -0.001 0.000 0.315 217 H C 0.934 176.243 175.328 -0.032 0.000 1.210 217 H CA 0.286 56.324 56.048 -0.017 0.000 1.150 217 H CB -2.295 27.450 29.762 -0.028 0.000 1.463 217 H HN -0.075 nan 8.280 nan 0.000 0.427 218 V N -0.604 119.338 119.914 0.047 0.000 2.788 218 V HA -0.105 4.014 4.120 -0.002 0.000 0.251 218 V C 1.434 177.567 176.094 0.065 0.000 1.068 218 V CA 1.195 63.521 62.300 0.045 0.000 1.090 218 V CB -0.099 31.780 31.823 0.094 0.000 0.710 218 V HN 0.820 nan 8.190 nan 0.000 0.467 219 D N -0.483 119.970 120.400 0.089 0.000 2.746 219 D HA -0.133 4.507 4.640 -0.002 0.000 0.241 219 D C -1.266 175.167 176.300 0.221 0.000 1.140 219 D CA 0.712 54.792 54.000 0.133 0.000 0.707 219 D CB -0.298 40.569 40.800 0.111 0.000 1.034 219 D HN 0.290 nan 8.370 nan 0.000 0.423 220 P HA -0.247 nan 4.420 nan 0.000 0.216 220 P C 1.404 178.726 177.300 0.037 0.000 1.154 220 P CA 2.281 65.455 63.100 0.124 0.000 0.865 220 P CB -0.075 31.662 31.700 0.061 0.000 0.789 221 A N 0.584 123.396 122.820 -0.014 0.000 1.892 221 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 221 A C 2.517 179.962 177.584 -0.231 0.000 1.188 221 A CA 2.846 54.760 52.037 -0.206 0.000 0.631 221 A CB -1.644 17.278 19.000 -0.131 0.000 0.822 221 A HN 0.249 nan 8.150 nan 0.000 0.447 222 A N -0.319 122.524 122.820 0.038 0.000 1.883 222 A HA 0.125 4.444 4.320 -0.002 0.000 0.217 222 A C 2.552 180.201 177.584 0.110 0.000 1.186 222 A CA 2.414 54.536 52.037 0.143 0.000 0.624 222 A CB -1.201 17.968 19.000 0.281 0.000 0.822 222 A HN 1.190 nan 8.150 nan 0.000 0.444 223 A N 0.162 123.080 122.820 0.162 0.000 1.849 223 A HA -0.197 4.123 4.320 -0.002 0.000 0.217 223 A C 2.113 179.564 177.584 -0.221 0.000 1.202 223 A CA 1.834 53.873 52.037 0.002 0.000 0.629 223 A CB -0.874 18.122 19.000 -0.006 0.000 0.834 223 A HN 0.507 nan 8.150 nan 0.000 0.447 224 I N -0.598 119.850 120.570 -0.204 0.000 2.113 224 I HA -0.380 3.789 4.170 -0.002 0.000 0.242 224 I C 2.813 178.718 176.117 -0.354 0.000 1.064 224 I CA 2.205 63.331 61.300 -0.290 0.000 1.320 224 I CB -0.429 37.411 38.000 -0.267 0.000 1.028 224 I HN 0.564 nan 8.210 nan 0.000 0.406 225 Q N 1.128 120.735 119.800 -0.322 0.000 2.002 225 Q HA -0.282 4.057 4.340 -0.002 0.000 0.204 225 Q C 2.138 178.042 176.000 -0.159 0.000 0.988 225 Q CA 2.037 57.718 55.803 -0.203 0.000 0.843 225 Q CB -0.375 28.339 28.738 -0.040 0.000 0.908 225 Q HN 0.521 nan 8.270 nan 0.000 0.420 226 Q N -0.827 118.889 119.800 -0.139 0.000 2.234 226 Q HA -0.108 4.231 4.340 -0.002 0.000 0.206 226 Q C 2.003 177.813 176.000 -0.317 0.000 0.980 226 Q CA 1.096 56.820 55.803 -0.132 0.000 0.869 226 Q CB -0.340 28.413 28.738 0.024 0.000 0.912 226 Q HN 0.605 nan 8.270 nan 0.000 0.436 227 G N 1.433 109.917 108.800 -0.526 0.000 2.408 227 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 227 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 227 G C 1.316 175.985 174.900 -0.386 0.000 1.150 227 G CA 0.420 45.208 45.100 -0.520 0.000 0.776 227 G HN 0.189 nan 8.290 nan 0.000 0.542 228 K N 0.087 120.221 120.400 -0.443 0.000 2.057 228 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 228 K C 2.591 179.139 176.600 -0.087 0.000 1.049 228 K CA 1.202 57.159 56.287 -0.551 0.000 0.931 228 K CB -0.240 31.905 32.500 -0.591 0.000 0.714 228 K HN 0.243 nan 8.250 nan 0.000 0.440 229 V N 1.686 121.574 119.914 -0.042 0.000 2.332 229 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 229 V C 2.131 178.257 176.094 0.053 0.000 1.055 229 V CA 1.737 64.063 62.300 0.044 0.000 1.038 229 V CB -0.504 31.336 31.823 0.029 0.000 0.651 229 V HN 0.261 nan 8.190 nan 0.000 0.450 230 E N 0.421 120.613 120.200 -0.012 0.000 2.028 230 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 230 E C 2.546 179.194 176.600 0.080 0.000 0.988 230 E CA 1.692 58.098 56.400 0.011 0.000 0.799 230 E CB -0.873 28.796 29.700 -0.053 0.000 0.755 230 E HN 0.559 nan 8.360 nan 0.000 0.447 231 S N 0.753 116.504 115.700 0.086 0.000 2.400 231 S HA -0.198 4.271 4.470 -0.002 0.000 0.232 231 S C 2.154 177.006 174.600 0.419 0.000 1.025 231 S CA 1.891 60.248 58.200 0.260 0.000 0.993 231 S CB -0.258 63.111 63.200 0.282 0.000 0.808 231 S HN 0.292 nan 8.310 nan 0.000 0.478 232 S N 0.554 116.498 115.700 0.406 0.000 2.382 232 S HA -0.100 4.369 4.470 -0.002 0.000 0.228 232 S C 1.811 176.544 174.600 0.222 0.000 1.027 232 S CA 1.331 59.704 58.200 0.288 0.000 0.991 232 S CB -0.370 62.971 63.200 0.236 0.000 0.823 232 S HN 0.683 nan 8.310 nan 0.000 0.469 233 K N 0.526 121.034 120.400 0.180 0.000 2.044 233 K HA -0.006 4.313 4.320 -0.002 0.000 0.204 233 K C 2.054 178.745 176.600 0.152 0.000 1.049 233 K CA 1.225 57.597 56.287 0.142 0.000 0.945 233 K CB -0.443 32.114 32.500 0.096 0.000 0.724 233 K HN 0.377 nan 8.250 nan 0.000 0.440 234 D N 0.804 121.293 120.400 0.148 0.000 2.172 234 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 234 D C 1.596 177.978 176.300 0.137 0.000 0.999 234 D CA 1.137 55.210 54.000 0.121 0.000 0.856 234 D CB -0.093 40.777 40.800 0.116 0.000 0.934 234 D HN 0.154 nan 8.370 nan 0.000 0.453 235 F N 0.110 120.099 119.950 0.064 0.000 2.051 235 F HA -0.148 4.378 4.527 -0.001 0.000 0.296 235 F C 2.226 178.038 175.800 0.020 0.000 1.122 235 F CA 1.188 59.211 58.000 0.038 0.000 1.201 235 F CB -0.525 38.491 39.000 0.026 0.000 0.978 235 F HN 0.030 nan 8.300 nan 0.000 0.472 236 L N 0.218 121.654 121.223 0.355 0.000 2.051 236 L HA -0.270 4.069 4.340 -0.002 0.000 0.214 236 L C 2.132 179.040 176.870 0.063 0.000 1.076 236 L CA 1.623 56.588 54.840 0.209 0.000 0.758 236 L CB -0.717 41.440 42.059 0.163 0.000 0.890 236 L HN 0.217 nan 8.230 nan 0.000 0.433 237 I N -0.338 120.259 120.570 0.045 0.000 2.127 237 I HA -0.296 3.874 4.170 -0.002 0.000 0.241 237 I C 2.299 178.391 176.117 -0.040 0.000 1.075 237 I CA 1.758 63.062 61.300 0.008 0.000 1.334 237 I CB -0.742 37.269 38.000 0.019 0.000 1.040 237 I HN 0.275 nan 8.210 nan 0.000 0.405 238 A N -1.349 121.413 122.820 -0.097 0.000 2.252 238 A HA 0.004 4.323 4.320 -0.002 0.000 0.207 238 A C 2.064 179.537 177.584 -0.184 0.000 1.194 238 A CA 1.314 53.266 52.037 -0.142 0.000 0.809 238 A CB -0.799 18.095 19.000 -0.177 0.000 0.814 238 A HN 0.425 nan 8.150 nan 0.000 0.482 239 T N 0.057 114.518 114.554 -0.154 0.000 3.004 239 T HA 0.068 4.417 4.350 -0.002 0.000 0.243 239 T C 1.401 176.072 174.700 -0.048 0.000 1.020 239 T CA 1.131 63.161 62.100 -0.116 0.000 1.145 239 T CB -0.234 68.597 68.868 -0.061 0.000 0.876 239 T HN 0.500 nan 8.240 nan 0.000 0.449 240 L N -0.581 120.628 121.223 -0.024 0.000 2.612 240 L HA 0.479 4.818 4.340 -0.002 0.000 0.230 240 L C 1.705 178.566 176.870 -0.014 0.000 1.140 240 L CA 0.614 55.448 54.840 -0.010 0.000 0.896 240 L CB -0.303 41.760 42.059 0.006 0.000 1.065 240 L HN -0.008 nan 8.230 nan 0.000 0.447 241 K N 0.271 120.656 120.400 -0.026 0.000 2.403 241 K HA 0.190 4.509 4.320 -0.002 0.000 0.199 241 K C -0.614 175.971 176.600 -0.025 0.000 1.199 241 K CA 0.056 56.330 56.287 -0.022 0.000 0.924 241 K CB -0.128 32.359 32.500 -0.021 0.000 1.137 241 K HN 0.165 nan 8.250 nan 0.000 0.510 242 P HA -0.090 nan 4.420 nan 0.000 0.230 242 P C -0.545 176.741 177.300 -0.023 0.000 1.158 242 P CA 0.595 63.677 63.100 -0.031 0.000 0.769 242 P CB 0.166 31.841 31.700 -0.041 0.000 0.807 243 R N 0.000 120.488 120.500 -0.021 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 243 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535