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 1uls_1_C DATA FIRST_RESID 2 DATA SEQUENCE RLKDKAVLIT GAAHGIGRAT LELFAKEGAR LVACDIEEGP LREAAEAVGA DATA SEQUENCE HPVVXDVADP ASVERGFAEA LAHLGRLDGV VHYAGITRDN FHWKXPLEDW DATA SEQUENCE ELVLRVNLTG SFLVAKAASE AXREKNPGSI VLTASRVYLG NLGQANYAAS DATA SEQUENCE XAGVVGLTRT LALELGRWGI RVNTLAPGFI ETXXXXXXPE KVREKAIAAT DATA SEQUENCE PLGRAGKPLE VAYAALFLLS DESSFITGQV LFVDGGRTIG AAPA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.253 176.300 -0.079 0.000 0.893 2 R CA 0.000 56.084 56.100 -0.028 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 3 L N 1.555 122.720 121.223 -0.097 0.000 3.289 3 L HA 0.306 4.703 4.340 0.095 0.000 0.291 3 L C -0.004 176.822 176.870 -0.073 0.000 1.279 3 L CA -0.529 54.231 54.840 -0.134 0.000 1.025 3 L CB 0.759 42.666 42.059 -0.253 0.000 1.413 3 L HN -0.122 nan 8.230 nan 0.000 0.593 4 K N 1.666 122.039 120.400 -0.044 0.000 2.366 4 K HA -0.123 4.254 4.320 0.095 0.000 0.272 4 K C 0.470 177.055 176.600 -0.024 0.000 1.151 4 K CA 0.942 57.214 56.287 -0.024 0.000 1.173 4 K CB -0.219 32.272 32.500 -0.016 0.000 0.853 4 K HN 0.204 nan 8.250 nan 0.000 0.473 5 D N 1.840 122.230 120.400 -0.017 0.000 2.946 5 D HA -0.200 4.497 4.640 0.095 0.000 0.202 5 D C -0.758 175.531 176.300 -0.018 0.000 1.068 5 D CA 1.147 55.138 54.000 -0.015 0.000 1.011 5 D CB -0.549 40.242 40.800 -0.016 0.000 1.105 5 D HN 0.688 nan 8.370 nan 0.000 0.425 6 K N 0.568 120.951 120.400 -0.028 0.000 2.401 6 K HA 0.426 4.804 4.320 0.095 0.000 0.278 6 K C 0.312 176.905 176.600 -0.011 0.000 1.018 6 K CA 0.374 56.643 56.287 -0.031 0.000 0.981 6 K CB 0.875 33.338 32.500 -0.062 0.000 0.933 6 K HN 0.139 nan 8.250 nan 0.000 0.477 7 A N 3.367 126.185 122.820 -0.002 0.000 2.269 7 A HA 0.388 4.765 4.320 0.095 0.000 0.302 7 A C -0.425 177.175 177.584 0.026 0.000 1.266 7 A CA -0.584 51.462 52.037 0.016 0.000 0.894 7 A CB 0.363 19.368 19.000 0.008 0.000 1.147 7 A HN 0.416 nan 8.150 nan 0.000 0.537 8 V N 3.899 123.844 119.914 0.053 0.000 2.656 8 V HA 0.487 4.665 4.120 0.095 0.000 0.307 8 V C -0.282 175.850 176.094 0.062 0.000 1.051 8 V CA -0.551 61.797 62.300 0.080 0.000 0.893 8 V CB 1.701 33.627 31.823 0.172 0.000 0.999 8 V HN 0.871 nan 8.190 nan 0.000 0.426 9 L N 5.502 126.734 121.223 0.014 0.000 2.329 9 L HA 0.732 5.129 4.340 0.095 0.000 0.279 9 L C -1.128 175.729 176.870 -0.023 0.000 1.014 9 L CA -0.347 54.456 54.840 -0.061 0.000 0.814 9 L CB 1.398 43.318 42.059 -0.232 0.000 1.257 9 L HN 0.589 nan 8.230 nan 0.000 0.424 10 I N 3.568 124.122 120.570 -0.026 0.000 2.499 10 I HA 0.332 4.559 4.170 0.095 0.000 0.288 10 I C -0.010 176.123 176.117 0.026 0.000 1.048 10 I CA -0.549 60.746 61.300 -0.007 0.000 1.062 10 I CB 2.305 40.296 38.000 -0.014 0.000 1.238 10 I HN 0.626 nan 8.210 nan 0.000 0.426 11 T N 0.834 115.433 114.554 0.074 0.000 2.902 11 T HA 0.522 4.929 4.350 0.095 0.000 0.280 11 T C 1.069 175.865 174.700 0.160 0.000 0.992 11 T CA 0.101 62.280 62.100 0.132 0.000 1.015 11 T CB 1.614 70.649 68.868 0.278 0.000 1.044 11 T HN 1.061 nan 8.240 nan 0.000 0.520 12 G N 0.245 109.124 108.800 0.132 0.000 2.258 12 G HA2 -0.148 3.870 3.960 0.095 0.000 0.274 12 G HA3 -0.148 3.870 3.960 0.095 0.000 0.274 12 G C 0.960 175.969 174.900 0.181 0.000 1.021 12 G CA 0.253 45.432 45.100 0.132 0.000 0.798 12 G HN 1.540 nan 8.290 nan 0.000 0.507 13 A N -0.890 122.007 122.820 0.128 0.000 2.216 13 A HA 0.463 4.840 4.320 0.095 0.000 0.214 13 A C 2.563 180.160 177.584 0.022 0.000 1.160 13 A CA 1.844 53.917 52.037 0.061 0.000 0.725 13 A CB -0.297 18.716 19.000 0.022 0.000 0.784 13 A HN 1.719 nan 8.150 nan 0.000 0.472 14 A N -0.781 122.070 122.820 0.051 0.000 2.021 14 A HA 0.233 4.610 4.320 0.095 0.000 0.216 14 A C 0.918 178.383 177.584 -0.199 0.000 1.163 14 A CA 0.392 52.362 52.037 -0.112 0.000 0.676 14 A CB -0.323 18.543 19.000 -0.224 0.000 0.818 14 A HN 0.605 nan 8.150 nan 0.000 0.453 15 H N -2.105 116.914 119.070 -0.084 0.000 2.509 15 H HA 0.498 5.112 4.556 0.096 0.000 0.359 15 H C 1.786 177.025 175.328 -0.147 0.000 1.253 15 H CA -0.089 55.896 56.048 -0.105 0.000 1.373 15 H CB 0.122 29.823 29.762 -0.103 0.000 1.555 15 H HN 0.133 nan 8.280 nan 0.000 0.586 16 G N 0.735 109.526 108.800 -0.015 0.000 2.855 16 G HA2 -0.363 3.654 3.960 0.095 0.000 0.227 16 G HA3 -0.363 3.654 3.960 0.095 0.000 0.227 16 G C 1.535 176.326 174.900 -0.180 0.000 1.245 16 G CA 1.985 47.025 45.100 -0.100 0.000 0.781 16 G HN 0.662 nan 8.290 nan 0.000 0.666 17 I N 1.277 121.681 120.570 -0.277 0.000 2.163 17 I HA -0.131 4.096 4.170 0.095 0.000 0.243 17 I C 3.141 178.899 176.117 -0.597 0.000 1.085 17 I CA 1.251 62.270 61.300 -0.468 0.000 1.347 17 I CB -0.746 36.854 38.000 -0.667 0.000 1.044 17 I HN 0.342 nan 8.210 nan 0.000 0.408 18 G N 0.617 109.078 108.800 -0.565 0.000 2.418 18 G HA2 -0.298 3.719 3.960 0.095 0.000 0.217 18 G HA3 -0.298 3.719 3.960 0.095 0.000 0.217 18 G C 1.734 176.547 174.900 -0.146 0.000 1.158 18 G CA 0.797 45.736 45.100 -0.268 0.000 0.771 18 G HN 0.188 nan 8.290 nan 0.000 0.545 19 R N 1.255 121.675 120.500 -0.133 0.000 2.073 19 R HA 0.070 4.467 4.340 0.095 0.000 0.234 19 R C 2.770 178.992 176.300 -0.129 0.000 1.134 19 R CA 1.942 57.978 56.100 -0.108 0.000 0.952 19 R CB -1.049 29.194 30.300 -0.096 0.000 0.850 19 R HN 0.234 nan 8.270 nan 0.000 0.433 20 A N -0.964 121.762 122.820 -0.156 0.000 1.978 20 A HA -0.141 4.236 4.320 0.095 0.000 0.220 20 A C 2.181 179.651 177.584 -0.189 0.000 1.170 20 A CA 2.103 54.048 52.037 -0.154 0.000 0.636 20 A CB -0.927 17.980 19.000 -0.156 0.000 0.810 20 A HN 0.494 nan 8.150 nan 0.000 0.448 21 T N 0.002 114.412 114.554 -0.240 0.000 2.857 21 T HA 0.014 4.421 4.350 0.095 0.000 0.266 21 T C 1.798 176.229 174.700 -0.448 0.000 1.048 21 T CA 0.978 62.841 62.100 -0.395 0.000 1.139 21 T CB -0.252 68.403 68.868 -0.354 0.000 0.874 21 T HN 0.345 nan 8.240 nan 0.000 0.455 22 L N 0.734 121.810 121.223 -0.243 0.000 2.017 22 L HA -0.141 4.256 4.340 0.095 0.000 0.208 22 L C 2.677 179.520 176.870 -0.044 0.000 1.073 22 L CA 1.673 56.437 54.840 -0.126 0.000 0.745 22 L CB -0.388 41.628 42.059 -0.072 0.000 0.894 22 L HN 0.370 nan 8.230 nan 0.000 0.432 23 E N -0.223 119.940 120.200 -0.060 0.000 2.051 23 E HA -0.274 4.133 4.350 0.095 0.000 0.192 23 E C 2.240 178.846 176.600 0.010 0.000 0.991 23 E CA 1.090 57.476 56.400 -0.025 0.000 0.799 23 E CB -0.105 29.567 29.700 -0.046 0.000 0.748 23 E HN 0.410 nan 8.360 nan 0.000 0.449 24 L N 0.146 121.363 121.223 -0.011 0.000 1.994 24 L HA -0.190 4.208 4.340 0.095 0.000 0.208 24 L C 2.215 179.229 176.870 0.240 0.000 1.071 24 L CA 1.283 56.148 54.840 0.043 0.000 0.745 24 L CB -0.175 41.855 42.059 -0.048 0.000 0.892 24 L HN 0.142 nan 8.230 nan 0.000 0.431 25 F N 0.262 120.191 119.950 -0.035 0.000 2.161 25 F HA -0.179 4.404 4.527 0.093 0.000 0.300 25 F C 2.655 178.455 175.800 0.001 0.000 1.089 25 F CA 0.828 58.825 58.000 -0.006 0.000 1.282 25 F CB -1.418 37.586 39.000 0.005 0.000 1.010 25 F HN 0.140 nan 8.300 nan 0.000 0.485 26 A N 0.169 123.106 122.820 0.194 0.000 1.877 26 A HA -0.203 4.174 4.320 0.095 0.000 0.216 26 A C 2.271 179.902 177.584 0.078 0.000 1.186 26 A CA 1.570 53.672 52.037 0.107 0.000 0.620 26 A CB -0.615 18.427 19.000 0.070 0.000 0.822 26 A HN 0.337 nan 8.150 nan 0.000 0.443 27 K N -0.232 120.213 120.400 0.075 0.000 2.209 27 K HA -0.079 4.298 4.320 0.095 0.000 0.204 27 K C 0.914 177.546 176.600 0.054 0.000 1.048 27 K CA 1.056 57.377 56.287 0.057 0.000 0.940 27 K CB -0.020 32.514 32.500 0.055 0.000 0.729 27 K HN 0.327 nan 8.250 nan 0.000 0.451 28 E N -0.005 120.229 120.200 0.057 0.000 2.445 28 E HA 0.023 4.430 4.350 0.095 0.000 0.189 28 E C 0.762 177.362 176.600 -0.001 0.000 1.069 28 E CA 0.254 56.666 56.400 0.021 0.000 0.871 28 E CB 0.406 30.096 29.700 -0.017 0.000 0.991 28 E HN 0.486 nan 8.360 nan 0.000 0.481 29 G N 1.100 109.912 108.800 0.019 0.000 2.147 29 G HA2 -0.304 3.714 3.960 0.095 0.000 0.244 29 G HA3 -0.304 3.714 3.960 0.095 0.000 0.244 29 G C 0.487 175.392 174.900 0.008 0.000 1.005 29 G CA 0.285 45.392 45.100 0.012 0.000 0.713 29 G HN 0.501 nan 8.290 nan 0.000 0.515 30 A N -0.343 122.488 122.820 0.018 0.000 2.322 30 A HA 0.771 5.148 4.320 0.095 0.000 0.269 30 A C 0.720 178.337 177.584 0.055 0.000 1.094 30 A CA -0.204 51.847 52.037 0.023 0.000 0.807 30 A CB 0.437 19.458 19.000 0.036 0.000 1.047 30 A HN 0.474 nan 8.150 nan 0.000 0.487 31 R N 1.215 121.745 120.500 0.050 0.000 2.215 31 R HA 0.449 4.846 4.340 0.095 0.000 0.337 31 R C -1.151 175.206 176.300 0.094 0.000 1.010 31 R CA -0.026 56.116 56.100 0.069 0.000 0.871 31 R CB 0.526 30.850 30.300 0.040 0.000 1.134 31 R HN 0.633 nan 8.270 nan 0.000 0.477 32 L N 2.576 123.865 121.223 0.111 0.000 2.344 32 L HA 0.587 4.984 4.340 0.095 0.000 0.272 32 L C -0.343 176.575 176.870 0.079 0.000 1.035 32 L CA -1.157 53.744 54.840 0.102 0.000 0.807 32 L CB 1.899 44.020 42.059 0.102 0.000 1.237 32 L HN 0.203 nan 8.230 nan 0.000 0.442 33 V N 1.693 121.629 119.914 0.038 0.000 2.444 33 V HA 0.622 4.799 4.120 0.095 0.000 0.294 33 V C -0.069 176.008 176.094 -0.028 0.000 1.022 33 V CA -0.554 61.743 62.300 -0.006 0.000 0.850 33 V CB 1.669 33.464 31.823 -0.047 0.000 0.992 33 V HN 0.840 nan 8.190 nan 0.000 0.426 34 A N 4.347 127.142 122.820 -0.041 0.000 2.276 34 A HA 0.722 5.099 4.320 0.095 0.000 0.316 34 A C -0.390 177.165 177.584 -0.049 0.000 1.229 34 A CA -0.281 51.732 52.037 -0.040 0.000 0.851 34 A CB 0.659 19.632 19.000 -0.045 0.000 1.165 34 A HN 0.842 nan 8.150 nan 0.000 0.513 35 C N 1.855 121.139 119.300 -0.025 0.000 2.507 35 C HA 0.930 5.447 4.460 0.095 0.000 0.319 35 C C -0.288 174.722 174.990 0.034 0.000 1.208 35 C CA -0.362 58.649 59.018 -0.012 0.000 1.619 35 C CB 1.449 29.175 27.740 -0.024 0.000 2.230 35 C HN 1.020 nan 8.230 nan 0.000 0.492 36 D N -0.240 120.182 120.400 0.038 0.000 2.764 36 D HA 0.176 4.873 4.640 0.095 0.000 0.293 36 D C 0.022 176.357 176.300 0.059 0.000 1.287 36 D CA -0.567 53.478 54.000 0.076 0.000 0.768 36 D CB 1.065 41.922 40.800 0.095 0.000 1.288 36 D HN 0.321 nan 8.370 nan 0.000 0.426 37 I N 0.961 121.580 120.570 0.082 0.000 2.333 37 I HA 0.041 4.268 4.170 0.095 0.000 0.246 37 I C 0.375 176.511 176.117 0.031 0.000 1.106 37 I CA 1.187 62.521 61.300 0.057 0.000 1.411 37 I CB 0.145 38.186 38.000 0.069 0.000 1.082 37 I HN 0.234 nan 8.210 nan 0.000 0.420 38 E N 1.146 121.359 120.200 0.022 0.000 2.115 38 E HA 0.046 4.453 4.350 0.095 0.000 0.282 38 E C 0.492 177.074 176.600 -0.030 0.000 0.987 38 E CA -0.095 56.299 56.400 -0.010 0.000 0.797 38 E CB 1.245 30.928 29.700 -0.028 0.000 1.086 38 E HN 0.287 nan 8.360 nan 0.000 0.397 39 E N 3.570 123.752 120.200 -0.030 0.000 2.058 39 E HA -0.202 4.205 4.350 0.095 0.000 0.194 39 E C 1.875 178.443 176.600 -0.053 0.000 0.997 39 E CA 1.572 57.947 56.400 -0.042 0.000 0.801 39 E CB -0.132 29.546 29.700 -0.037 0.000 0.746 39 E HN 0.755 nan 8.360 nan 0.000 0.450 40 G N 1.534 110.305 108.800 -0.048 0.000 2.628 40 G HA2 -0.262 3.755 3.960 0.095 0.000 0.217 40 G HA3 -0.262 3.755 3.960 0.095 0.000 0.217 40 G C -0.599 174.261 174.900 -0.066 0.000 1.240 40 G CA 1.418 46.487 45.100 -0.052 0.000 0.792 40 G HN 0.409 nan 8.290 nan 0.000 0.593 41 P HA -0.022 nan 4.420 nan 0.000 0.223 41 P C 2.093 179.333 177.300 -0.099 0.000 1.151 41 P CA 0.574 63.613 63.100 -0.101 0.000 0.787 41 P CB -0.022 31.591 31.700 -0.145 0.000 0.788 42 L N 0.014 121.186 121.223 -0.086 0.000 2.005 42 L HA -0.108 4.289 4.340 0.095 0.000 0.207 42 L C 2.788 179.609 176.870 -0.082 0.000 1.072 42 L CA 1.593 56.387 54.840 -0.076 0.000 0.744 42 L CB -0.325 41.697 42.059 -0.062 0.000 0.895 42 L HN -0.113 nan 8.230 nan 0.000 0.433 43 R N -0.371 120.079 120.500 -0.083 0.000 2.091 43 R HA -0.229 4.168 4.340 0.095 0.000 0.238 43 R C 2.165 178.420 176.300 -0.075 0.000 1.136 43 R CA 1.630 57.677 56.100 -0.088 0.000 0.959 43 R CB -0.498 29.755 30.300 -0.079 0.000 0.856 43 R HN 0.494 nan 8.270 nan 0.000 0.437 44 E N 1.202 121.361 120.200 -0.068 0.000 2.047 44 E HA -0.154 4.254 4.350 0.095 0.000 0.191 44 E C 1.929 178.493 176.600 -0.059 0.000 0.987 44 E CA 1.299 57.664 56.400 -0.059 0.000 0.799 44 E CB -0.002 29.663 29.700 -0.059 0.000 0.752 44 E HN 0.322 nan 8.360 nan 0.000 0.449 45 A N 1.151 123.931 122.820 -0.067 0.000 1.969 45 A HA -0.015 4.362 4.320 0.095 0.000 0.218 45 A C 2.348 179.900 177.584 -0.054 0.000 1.169 45 A CA 1.758 53.758 52.037 -0.063 0.000 0.635 45 A CB -0.503 18.454 19.000 -0.072 0.000 0.810 45 A HN 0.384 nan 8.150 nan 0.000 0.445 46 A N -0.228 122.556 122.820 -0.061 0.000 1.897 46 A HA -0.090 4.287 4.320 0.095 0.000 0.215 46 A C 1.912 179.468 177.584 -0.046 0.000 1.181 46 A CA 1.403 53.404 52.037 -0.059 0.000 0.620 46 A CB -0.417 18.528 19.000 -0.092 0.000 0.821 46 A HN 0.592 nan 8.150 nan 0.000 0.443 47 E N -0.160 120.011 120.200 -0.049 0.000 2.106 47 E HA -0.077 4.330 4.350 0.095 0.000 0.192 47 E C 2.150 178.737 176.600 -0.022 0.000 0.984 47 E CA 0.802 57.181 56.400 -0.035 0.000 0.806 47 E CB -0.242 29.435 29.700 -0.038 0.000 0.750 47 E HN 0.600 nan 8.360 nan 0.000 0.458 48 A N 0.640 123.444 122.820 -0.026 0.000 2.121 48 A HA -0.071 4.306 4.320 0.095 0.000 0.218 48 A C 2.154 179.731 177.584 -0.012 0.000 1.154 48 A CA 0.877 52.901 52.037 -0.020 0.000 0.679 48 A CB 0.124 19.108 19.000 -0.027 0.000 0.795 48 A HN 0.129 nan 8.150 nan 0.000 0.458 49 V N -2.074 117.834 119.914 -0.009 0.000 3.635 49 V HA 0.352 4.530 4.120 0.095 0.000 0.266 49 V C 1.553 177.657 176.094 0.017 0.000 1.316 49 V CA 0.914 63.216 62.300 0.004 0.000 1.060 49 V CB 0.172 31.995 31.823 0.001 0.000 0.820 49 V HN 1.024 nan 8.190 nan 0.000 0.447 50 G N 0.737 109.546 108.800 0.014 0.000 2.132 50 G HA2 -0.102 3.915 3.960 0.095 0.000 0.228 50 G HA3 -0.102 3.915 3.960 0.095 0.000 0.228 50 G C 0.200 175.128 174.900 0.047 0.000 1.000 50 G CA 0.329 45.447 45.100 0.030 0.000 0.693 50 G HN 0.980 nan 8.290 nan 0.000 0.515 51 A N -0.205 122.631 122.820 0.026 0.000 2.264 51 A HA 0.721 5.099 4.320 0.095 0.000 0.304 51 A C 0.174 177.758 177.584 -0.001 0.000 1.100 51 A CA -0.344 51.713 52.037 0.032 0.000 0.839 51 A CB 0.599 19.606 19.000 0.012 0.000 1.121 51 A HN 0.736 nan 8.150 nan 0.000 0.496 52 H N 1.908 120.895 119.070 -0.138 0.000 2.594 52 H HA 0.345 4.957 4.556 0.095 0.000 0.304 52 H C -2.539 172.667 175.328 -0.203 0.000 1.068 52 H CA -1.736 54.149 56.048 -0.273 0.000 1.308 52 H CB 1.280 30.589 29.762 -0.756 0.000 1.409 52 H HN 0.400 nan 8.280 nan 0.000 0.460 53 P HA 0.069 nan 4.420 nan 0.000 0.281 53 P C -0.908 176.205 177.300 -0.311 0.000 1.252 53 P CA -0.367 62.541 63.100 -0.320 0.000 0.778 53 P CB 1.752 33.296 31.700 -0.261 0.000 0.895 54 V N 4.796 124.626 119.914 -0.141 0.000 2.488 54 V HA 0.117 4.294 4.120 0.095 0.000 0.293 54 V C 0.794 176.859 176.094 -0.049 0.000 1.027 54 V CA -0.732 61.525 62.300 -0.073 0.000 0.862 54 V CB 1.952 33.756 31.823 -0.031 0.000 1.008 54 V HN 0.322 nan 8.190 nan 0.000 0.428 58 V N 1.597 121.563 119.914 0.087 0.000 2.944 58 V HA -0.044 4.134 4.120 0.095 0.000 0.265 58 V C 1.904 178.036 176.094 0.063 0.000 1.125 58 V CA 1.976 64.330 62.300 0.090 0.000 1.145 58 V CB -0.967 30.957 31.823 0.168 0.000 0.725 58 V HN 0.482 nan 8.190 nan 0.000 0.510 59 A N -0.067 122.788 122.820 0.058 0.000 2.169 59 A HA 0.071 4.448 4.320 0.095 0.000 0.212 59 A C 1.186 178.792 177.584 0.036 0.000 1.153 59 A CA 0.809 52.873 52.037 0.045 0.000 0.756 59 A CB -0.274 18.749 19.000 0.038 0.000 0.813 59 A HN 0.593 nan 8.150 nan 0.000 0.471 60 D N -0.759 119.662 120.400 0.035 0.000 2.373 60 D HA 0.358 5.055 4.640 0.095 0.000 0.227 60 D C -2.037 174.276 176.300 0.021 0.000 1.091 60 D CA -2.234 51.783 54.000 0.028 0.000 0.840 60 D CB 1.597 42.414 40.800 0.028 0.000 1.060 60 D HN -0.089 nan 8.370 nan 0.000 0.502 61 P HA -0.158 nan 4.420 nan 0.000 0.215 61 P C 0.970 178.267 177.300 -0.004 0.000 1.157 61 P CA 1.752 64.850 63.100 -0.002 0.000 0.874 61 P CB 0.261 31.964 31.700 0.005 0.000 0.790 62 A N -0.969 121.855 122.820 0.007 0.000 1.969 62 A HA -0.155 4.222 4.320 0.095 0.000 0.218 62 A C 2.487 180.085 177.584 0.023 0.000 1.169 62 A CA 2.020 54.063 52.037 0.011 0.000 0.635 62 A CB -1.556 17.451 19.000 0.012 0.000 0.810 62 A HN 0.220 nan 8.150 nan 0.000 0.445 63 S N -0.612 115.106 115.700 0.030 0.000 2.368 63 S HA -0.107 4.420 4.470 0.095 0.000 0.224 63 S C 1.906 176.549 174.600 0.071 0.000 1.029 63 S CA 1.527 59.754 58.200 0.044 0.000 0.988 63 S CB -0.446 62.779 63.200 0.041 0.000 0.838 63 S HN 0.273 nan 8.310 nan 0.000 0.462 64 V N 1.543 121.498 119.914 0.068 0.000 2.343 64 V HA -0.147 4.030 4.120 0.095 0.000 0.247 64 V C 2.542 178.728 176.094 0.154 0.000 1.051 64 V CA 2.310 64.682 62.300 0.121 0.000 1.036 64 V CB -0.773 31.054 31.823 0.007 0.000 0.654 64 V HN 0.561 nan 8.190 nan 0.000 0.451 65 E N -0.079 120.148 120.200 0.045 0.000 2.017 65 E HA -0.224 4.183 4.350 0.095 0.000 0.193 65 E C 2.515 179.169 176.600 0.090 0.000 0.997 65 E CA 1.376 57.795 56.400 0.032 0.000 0.804 65 E CB -0.097 29.596 29.700 -0.012 0.000 0.757 65 E HN 0.447 nan 8.360 nan 0.000 0.448 66 R N -0.406 120.135 120.500 0.069 0.000 2.091 66 R HA -0.130 4.267 4.340 0.095 0.000 0.238 66 R C 2.464 178.815 176.300 0.085 0.000 1.136 66 R CA 1.113 57.250 56.100 0.063 0.000 0.959 66 R CB -0.604 29.722 30.300 0.043 0.000 0.856 66 R HN 0.281 nan 8.270 nan 0.000 0.437 67 G N 0.722 109.587 108.800 0.109 0.000 2.491 67 G HA2 -0.276 3.741 3.960 0.095 0.000 0.218 67 G HA3 -0.276 3.741 3.960 0.095 0.000 0.218 67 G C 1.107 176.035 174.900 0.047 0.000 1.180 67 G CA 0.816 45.963 45.100 0.078 0.000 0.774 67 G HN 0.194 nan 8.290 nan 0.000 0.562 68 F N 1.788 121.727 119.950 -0.018 0.000 2.293 68 F HA 0.123 4.707 4.527 0.094 0.000 0.300 68 F C 2.956 178.747 175.800 -0.015 0.000 1.086 68 F CA 0.646 58.633 58.000 -0.022 0.000 1.375 68 F CB -0.287 38.686 39.000 -0.045 0.000 1.045 68 F HN 0.253 nan 8.300 nan 0.000 0.516 69 A N -0.114 122.795 122.820 0.148 0.000 1.898 69 A HA -0.181 4.196 4.320 0.095 0.000 0.216 69 A C 2.164 179.773 177.584 0.042 0.000 1.181 69 A CA 1.685 53.768 52.037 0.077 0.000 0.620 69 A CB -0.671 18.362 19.000 0.056 0.000 0.819 69 A HN 0.397 nan 8.150 nan 0.000 0.442 70 E N -0.236 119.984 120.200 0.034 0.000 2.077 70 E HA -0.116 4.291 4.350 0.095 0.000 0.193 70 E C 2.362 178.957 176.600 -0.009 0.000 0.989 70 E CA 0.922 57.334 56.400 0.019 0.000 0.800 70 E CB -0.297 29.427 29.700 0.040 0.000 0.746 70 E HN 0.610 nan 8.360 nan 0.000 0.452 71 A N 1.494 124.290 122.820 -0.039 0.000 1.883 71 A HA -0.178 4.199 4.320 0.095 0.000 0.217 71 A C 2.158 179.735 177.584 -0.012 0.000 1.186 71 A CA 1.054 53.052 52.037 -0.065 0.000 0.624 71 A CB -0.512 18.367 19.000 -0.201 0.000 0.822 71 A HN 0.134 nan 8.150 nan 0.000 0.444 72 L N -0.704 120.520 121.223 0.001 0.000 2.083 72 L HA -0.149 4.248 4.340 0.095 0.000 0.209 72 L C 2.985 179.855 176.870 -0.001 0.000 1.083 72 L CA 1.971 56.819 54.840 0.013 0.000 0.752 72 L CB -1.603 40.477 42.059 0.035 0.000 0.899 72 L HN 0.476 nan 8.230 nan 0.000 0.433 73 A N -1.472 121.349 122.820 0.002 0.000 1.969 73 A HA -0.245 4.132 4.320 0.095 0.000 0.218 73 A C 2.287 179.854 177.584 -0.028 0.000 1.169 73 A CA 1.481 53.511 52.037 -0.011 0.000 0.635 73 A CB -0.734 18.264 19.000 -0.002 0.000 0.810 73 A HN 0.537 nan 8.150 nan 0.000 0.445 74 H N -0.470 118.511 119.070 -0.149 0.000 2.415 74 H HA 0.143 4.756 4.556 0.095 0.000 0.297 74 H C 1.700 176.944 175.328 -0.141 0.000 1.048 74 H CA 1.452 57.371 56.048 -0.214 0.000 1.365 74 H CB 0.049 29.552 29.762 -0.431 0.000 1.421 74 H HN 0.423 nan 8.280 nan 0.000 0.533 75 L N -0.957 120.230 121.223 -0.060 0.000 2.298 75 L HA 0.144 4.541 4.340 0.095 0.000 0.209 75 L C 2.033 178.857 176.870 -0.078 0.000 1.084 75 L CA 0.747 55.542 54.840 -0.074 0.000 0.816 75 L CB 0.138 42.204 42.059 0.013 0.000 0.967 75 L HN 0.519 nan 8.230 nan 0.000 0.460 76 G N 1.006 109.772 108.800 -0.056 0.000 2.205 76 G HA2 -0.300 3.717 3.960 0.095 0.000 0.261 76 G HA3 -0.300 3.717 3.960 0.095 0.000 0.261 76 G C 0.424 175.308 174.900 -0.028 0.000 0.980 76 G CA 0.560 45.633 45.100 -0.046 0.000 0.632 76 G HN 0.492 nan 8.290 nan 0.000 0.533 77 R N -1.308 119.182 120.500 -0.018 0.000 2.774 77 R HA 0.637 5.034 4.340 0.095 0.000 0.279 77 R C -2.358 173.944 176.300 0.003 0.000 1.022 77 R CA -1.003 55.093 56.100 -0.007 0.000 0.855 77 R CB 0.292 30.584 30.300 -0.012 0.000 1.279 77 R HN 0.457 nan 8.270 nan 0.000 0.485 78 L N 2.120 123.351 121.223 0.013 0.000 2.406 78 L HA 0.387 4.784 4.340 0.095 0.000 0.272 78 L C -0.543 176.338 176.870 0.019 0.000 0.980 78 L CA -0.519 54.335 54.840 0.024 0.000 0.831 78 L CB 2.172 44.264 42.059 0.055 0.000 1.253 78 L HN 0.819 nan 8.230 nan 0.000 0.406 79 D N 2.540 122.947 120.400 0.013 0.000 2.388 79 D HA 0.235 4.932 4.640 0.095 0.000 0.208 79 D C 0.621 176.925 176.300 0.007 0.000 1.035 79 D CA 0.441 54.443 54.000 0.004 0.000 0.875 79 D CB 1.950 42.743 40.800 -0.010 0.000 0.984 79 D HN 0.631 nan 8.370 nan 0.000 0.508 80 G N -0.144 108.669 108.800 0.022 0.000 2.632 80 G HA2 0.472 4.490 3.960 0.095 0.000 0.292 80 G HA3 0.472 4.490 3.960 0.095 0.000 0.292 80 G C -1.805 173.131 174.900 0.060 0.000 1.465 80 G CA -0.378 44.741 45.100 0.033 0.000 0.824 80 G HN -0.071 nan 8.290 nan 0.000 0.509 81 V N 0.069 120.021 119.914 0.064 0.000 2.808 81 V HA 0.626 4.803 4.120 0.095 0.000 0.308 81 V C -0.626 175.489 176.094 0.035 0.000 1.099 81 V CA -0.688 61.651 62.300 0.065 0.000 0.920 81 V CB 2.085 33.968 31.823 0.100 0.000 1.014 81 V HN 0.750 nan 8.190 nan 0.000 0.425 82 V N 3.687 123.594 119.914 -0.012 0.000 2.376 82 V HA 0.399 4.576 4.120 0.095 0.000 0.287 82 V C -0.673 175.262 176.094 -0.265 0.000 1.015 82 V CA -0.657 61.533 62.300 -0.184 0.000 0.834 82 V CB 1.319 32.974 31.823 -0.279 0.000 1.001 82 V HN 0.942 nan 8.190 nan 0.000 0.428 83 H N 3.757 122.623 119.070 -0.339 0.000 2.556 83 H HA 0.484 5.097 4.556 0.094 0.000 0.310 83 H C -0.466 174.683 175.328 -0.299 0.000 1.057 83 H CA -0.198 55.712 56.048 -0.231 0.000 1.264 83 H CB 0.824 30.532 29.762 -0.091 0.000 1.404 83 H HN 0.603 nan 8.280 nan 0.000 0.462 84 Y N 3.312 123.408 120.300 -0.340 0.000 2.472 84 Y HA 0.313 4.919 4.550 0.093 0.000 0.288 84 Y C 1.595 177.220 175.900 -0.458 0.000 1.154 84 Y CA -0.030 57.865 58.100 -0.341 0.000 1.238 84 Y CB -0.077 38.273 38.460 -0.184 0.000 1.287 84 Y HN 0.767 nan 8.280 nan 0.000 0.524 85 A N 1.857 124.548 122.820 -0.215 0.000 2.355 85 A HA 0.206 4.583 4.320 0.095 0.000 0.309 85 A C 0.609 178.094 177.584 -0.166 0.000 0.864 85 A CA 1.450 53.387 52.037 -0.167 0.000 1.274 85 A CB -1.286 17.715 19.000 0.002 0.000 0.690 85 A HN 0.528 nan 8.150 nan 0.000 0.335 86 G N 1.168 109.903 108.800 -0.109 0.000 2.677 86 G HA2 0.734 4.751 3.960 0.095 0.000 0.291 86 G HA3 0.734 4.751 3.960 0.095 0.000 0.291 86 G C -0.708 174.180 174.900 -0.019 0.000 1.435 86 G CA -0.163 44.922 45.100 -0.024 0.000 0.826 86 G HN 1.795 nan 8.290 nan 0.000 0.491 87 I N -2.133 118.462 120.570 0.041 0.000 3.195 87 I HA 0.939 5.166 4.170 0.095 0.000 0.313 87 I C -0.441 175.661 176.117 -0.026 0.000 1.237 87 I CA -1.075 60.215 61.300 -0.017 0.000 0.963 87 I CB 2.375 40.362 38.000 -0.021 0.000 1.278 87 I HN 0.770 nan 8.210 nan 0.000 0.460 88 T N 0.259 114.736 114.554 -0.128 0.000 2.896 88 T HA 0.770 5.177 4.350 0.095 0.000 0.297 88 T C -0.570 174.066 174.700 -0.108 0.000 1.108 88 T CA -0.784 61.199 62.100 -0.195 0.000 1.004 88 T CB 2.179 70.798 68.868 -0.415 0.000 1.159 88 T HN 0.789 nan 8.240 nan 0.000 0.499 89 R N 1.403 121.853 120.500 -0.083 0.000 2.928 89 R HA 0.358 4.755 4.340 0.095 0.000 0.248 89 R C -1.362 174.904 176.300 -0.057 0.000 1.796 89 R CA -0.439 55.631 56.100 -0.051 0.000 1.477 89 R CB 0.019 30.313 30.300 -0.010 0.000 1.484 89 R HN 0.729 nan 8.270 nan 0.000 0.623 90 D N 0.989 121.328 120.400 -0.101 0.000 2.368 90 D HA 0.328 5.025 4.640 0.095 0.000 0.240 90 D C -0.042 176.169 176.300 -0.148 0.000 1.169 90 D CA 0.477 54.396 54.000 -0.135 0.000 0.906 90 D CB 0.601 41.295 40.800 -0.177 0.000 1.187 90 D HN 0.222 nan 8.370 nan 0.000 0.435 91 N N -0.466 118.096 118.700 -0.231 0.000 5.240 91 N HA 0.010 4.807 4.740 0.095 0.000 0.179 91 N C -1.354 173.920 175.510 -0.393 0.000 1.071 91 N CA -0.535 52.349 53.050 -0.277 0.000 0.951 91 N CB 0.071 38.476 38.487 -0.138 0.000 1.566 91 N HN 0.130 nan 8.380 nan 0.000 0.633 92 F N 2.472 122.156 119.950 -0.444 0.000 2.506 92 F HA 0.062 4.646 4.527 0.094 0.000 0.351 92 F C 2.487 177.870 175.800 -0.695 0.000 1.136 92 F CA -0.018 57.530 58.000 -0.754 0.000 1.298 92 F CB 0.575 38.623 39.000 -1.587 0.000 1.145 92 F HN 0.566 nan 8.300 nan 0.000 0.593 93 H N 1.190 120.098 119.070 -0.269 0.000 2.390 93 H HA -0.259 4.355 4.556 0.097 0.000 0.298 93 H C 1.707 177.022 175.328 -0.021 0.000 1.106 93 H CA 2.082 58.085 56.048 -0.074 0.000 1.297 93 H CB -1.247 28.550 29.762 0.058 0.000 1.375 93 H HN 0.855 nan 8.280 nan 0.000 0.509 94 W N 2.400 123.480 121.300 -0.368 0.000 2.721 94 W HA 0.290 5.006 4.660 0.094 0.000 0.245 94 W C 0.287 176.779 176.519 -0.046 0.000 1.276 94 W CA -0.542 56.683 57.345 -0.199 0.000 1.342 94 W CB 0.114 29.401 29.460 -0.288 0.000 1.135 94 W HN -0.074 nan 8.180 nan 0.000 0.654 98 L N 1.379 122.658 121.223 0.094 0.000 2.034 98 L HA -0.297 4.100 4.340 0.095 0.000 0.217 98 L C 2.176 179.158 176.870 0.186 0.000 1.077 98 L CA 2.604 57.522 54.840 0.129 0.000 0.769 98 L CB -0.013 42.091 42.059 0.074 0.000 0.890 98 L HN 0.586 nan 8.230 nan 0.000 0.435 99 E N -0.533 119.741 120.200 0.122 0.000 2.114 99 E HA -0.291 4.116 4.350 0.095 0.000 0.199 99 E C 1.662 178.329 176.600 0.111 0.000 1.008 99 E CA 1.733 58.195 56.400 0.104 0.000 0.810 99 E CB -0.363 29.378 29.700 0.068 0.000 0.739 99 E HN 0.548 nan 8.360 nan 0.000 0.456 100 D N 0.288 120.758 120.400 0.116 0.000 2.117 100 D HA -0.159 4.538 4.640 0.095 0.000 0.197 100 D C 1.375 177.756 176.300 0.135 0.000 0.987 100 D CA 0.819 54.879 54.000 0.100 0.000 0.829 100 D CB -0.454 40.398 40.800 0.087 0.000 0.961 100 D HN 0.377 nan 8.370 nan 0.000 0.460 101 W N 2.041 123.354 121.300 0.022 0.000 2.358 101 W HA -0.131 4.584 4.660 0.091 0.000 0.303 101 W C 1.390 177.926 176.519 0.028 0.000 1.208 101 W CA 1.155 58.517 57.345 0.028 0.000 1.274 101 W CB -0.101 29.377 29.460 0.030 0.000 1.138 101 W HN 0.046 nan 8.180 nan 0.000 0.515 102 E N 0.404 120.706 120.200 0.169 0.000 2.208 102 E HA -0.200 4.207 4.350 0.095 0.000 0.193 102 E C 2.074 178.651 176.600 -0.038 0.000 0.988 102 E CA 0.933 57.361 56.400 0.046 0.000 0.828 102 E CB -0.347 29.449 29.700 0.161 0.000 0.763 102 E HN 0.150 nan 8.360 nan 0.000 0.478 103 L N 1.123 122.340 121.223 -0.009 0.000 2.027 103 L HA -0.141 4.256 4.340 0.095 0.000 0.206 103 L C 2.483 179.323 176.870 -0.049 0.000 1.074 103 L CA 1.421 56.252 54.840 -0.015 0.000 0.745 103 L CB -0.586 41.477 42.059 0.008 0.000 0.898 103 L HN 0.079 nan 8.230 nan 0.000 0.433 104 V N -2.558 117.309 119.914 -0.078 0.000 2.407 104 V HA -0.236 3.941 4.120 0.095 0.000 0.248 104 V C 2.364 178.375 176.094 -0.139 0.000 1.055 104 V CA 1.853 64.106 62.300 -0.078 0.000 1.049 104 V CB -0.948 30.844 31.823 -0.053 0.000 0.662 104 V HN 0.445 nan 8.190 nan 0.000 0.455 105 L N -0.202 120.865 121.223 -0.260 0.000 2.056 105 L HA -0.097 4.300 4.340 0.095 0.000 0.207 105 L C 3.045 179.838 176.870 -0.128 0.000 1.078 105 L CA 2.258 56.937 54.840 -0.267 0.000 0.749 105 L CB -0.593 41.230 42.059 -0.393 0.000 0.901 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 R N -0.163 120.284 120.500 -0.089 0.000 2.073 106 R HA -0.153 4.244 4.340 0.095 0.000 0.234 106 R C 2.136 178.435 176.300 -0.003 0.000 1.134 106 R CA 1.697 57.779 56.100 -0.030 0.000 0.952 106 R CB -0.113 30.180 30.300 -0.011 0.000 0.850 106 R HN 0.151 nan 8.270 nan 0.000 0.433 107 V N 1.361 121.273 119.914 -0.004 0.000 2.407 107 V HA -0.152 4.025 4.120 0.095 0.000 0.245 107 V C 1.738 177.859 176.094 0.045 0.000 1.041 107 V CA 1.658 63.974 62.300 0.026 0.000 1.040 107 V CB -0.437 31.398 31.823 0.019 0.000 0.671 107 V HN 0.397 nan 8.190 nan 0.000 0.455 108 N N -0.026 118.681 118.700 0.011 0.000 2.197 108 N HA -0.027 4.770 4.740 0.095 0.000 0.184 108 N C 1.597 177.118 175.510 0.018 0.000 1.030 108 N CA 1.023 54.081 53.050 0.013 0.000 0.851 108 N CB -0.352 38.114 38.487 -0.034 0.000 1.003 108 N HN 0.302 nan 8.380 nan 0.000 0.430 109 L N 1.054 122.259 121.223 -0.030 0.000 2.084 109 L HA 0.106 4.503 4.340 0.095 0.000 0.202 109 L C 1.881 178.770 176.870 0.032 0.000 1.074 109 L CA 1.734 56.560 54.840 -0.024 0.000 0.757 109 L CB -1.164 40.844 42.059 -0.085 0.000 0.918 109 L HN 0.047 nan 8.230 nan 0.000 0.444 110 T N -0.554 114.015 114.554 0.025 0.000 2.904 110 T HA -0.031 4.376 4.350 0.095 0.000 0.267 110 T C 1.665 176.438 174.700 0.121 0.000 1.059 110 T CA 0.975 63.124 62.100 0.082 0.000 1.137 110 T CB -0.670 68.223 68.868 0.042 0.000 0.879 110 T HN 0.548 nan 8.240 nan 0.000 0.467 111 G N 1.123 109.976 108.800 0.087 0.000 2.402 111 G HA2 -0.174 3.843 3.960 0.095 0.000 0.216 111 G HA3 -0.174 3.843 3.960 0.095 0.000 0.216 111 G C 1.847 176.752 174.900 0.008 0.000 1.162 111 G CA 0.904 46.053 45.100 0.081 0.000 0.777 111 G HN 0.486 nan 8.290 nan 0.000 0.539 112 S N 0.170 115.931 115.700 0.103 0.000 2.399 112 S HA -0.069 4.458 4.470 0.095 0.000 0.231 112 S C 1.841 176.408 174.600 -0.054 0.000 1.022 112 S CA 0.938 59.145 58.200 0.012 0.000 0.983 112 S CB -0.298 62.995 63.200 0.154 0.000 0.803 112 S HN 0.419 nan 8.310 nan 0.000 0.480 113 F N 2.411 122.298 119.950 -0.105 0.000 2.113 113 F HA 0.021 4.604 4.527 0.093 0.000 0.297 113 F C 1.708 177.419 175.800 -0.149 0.000 1.103 113 F CA 1.099 59.033 58.000 -0.110 0.000 1.248 113 F CB -0.487 38.465 39.000 -0.080 0.000 0.999 113 F HN 0.076 nan 8.300 nan 0.000 0.475 114 L N -0.537 120.531 121.223 -0.259 0.000 2.046 114 L HA -0.215 4.182 4.340 0.095 0.000 0.208 114 L C 2.345 178.941 176.870 -0.457 0.000 1.077 114 L CA 1.133 55.748 54.840 -0.377 0.000 0.747 114 L CB -0.986 40.981 42.059 -0.153 0.000 0.896 114 L HN 0.027 nan 8.230 nan 0.000 0.432 115 V N 0.047 119.722 119.914 -0.399 0.000 2.307 115 V HA -0.250 3.927 4.120 0.095 0.000 0.245 115 V C 2.769 178.618 176.094 -0.408 0.000 1.045 115 V CA 1.796 63.858 62.300 -0.397 0.000 1.024 115 V CB -1.014 30.492 31.823 -0.530 0.000 0.651 115 V HN 0.463 nan 8.190 nan 0.000 0.449 116 A N -0.181 122.425 122.820 -0.357 0.000 1.933 116 A HA -0.249 4.128 4.320 0.095 0.000 0.218 116 A C 2.364 179.738 177.584 -0.351 0.000 1.175 116 A CA 2.124 54.001 52.037 -0.268 0.000 0.628 116 A CB -0.491 18.403 19.000 -0.178 0.000 0.814 116 A HN 0.517 nan 8.150 nan 0.000 0.444 117 K N -0.323 119.762 120.400 -0.526 0.000 2.097 117 K HA -0.077 4.300 4.320 0.095 0.000 0.206 117 K C 2.123 178.428 176.600 -0.491 0.000 1.049 117 K CA 1.181 57.140 56.287 -0.547 0.000 0.933 117 K CB -0.290 31.706 32.500 -0.841 0.000 0.717 117 K HN 0.373 nan 8.250 nan 0.000 0.442 118 A N 1.046 123.468 122.820 -0.664 0.000 1.897 118 A HA -0.025 4.352 4.320 0.095 0.000 0.215 118 A C 2.322 179.499 177.584 -0.679 0.000 1.181 118 A CA 1.589 53.112 52.037 -0.857 0.000 0.620 118 A CB -0.732 17.286 19.000 -1.638 0.000 0.821 118 A HN 0.452 nan 8.150 nan 0.000 0.443 119 A N -0.562 121.936 122.820 -0.538 0.000 1.883 119 A HA -0.179 4.198 4.320 0.095 0.000 0.217 119 A C 2.509 180.042 177.584 -0.085 0.000 1.186 119 A CA 2.399 54.404 52.037 -0.054 0.000 0.624 119 A CB -1.138 17.884 19.000 0.037 0.000 0.822 119 A HN 0.579 nan 8.150 nan 0.000 0.444 120 S N -1.004 114.604 115.700 -0.153 0.000 2.359 120 S HA -0.217 4.310 4.470 0.095 0.000 0.224 120 S C 2.106 176.619 174.600 -0.144 0.000 1.035 120 S CA 1.693 59.816 58.200 -0.127 0.000 1.018 120 S CB -0.412 62.704 63.200 -0.140 0.000 0.876 120 S HN 0.562 nan 8.310 nan 0.000 0.448 121 E N 1.290 121.380 120.200 -0.185 0.000 2.085 121 E HA -0.062 4.345 4.350 0.095 0.000 0.194 121 E C 1.028 177.557 176.600 -0.118 0.000 0.994 121 E CA 0.948 57.247 56.400 -0.168 0.000 0.801 121 E CB -0.549 29.036 29.700 -0.192 0.000 0.743 121 E HN 0.589 nan 8.360 nan 0.000 0.453 125 E N 0.894 120.889 120.200 -0.342 0.000 3.496 125 E HA -0.315 4.092 4.350 0.095 0.000 0.300 125 E C 0.021 176.563 176.600 -0.097 0.000 0.877 125 E CA 1.392 57.642 56.400 -0.249 0.000 1.050 125 E CB -0.297 29.117 29.700 -0.476 0.000 1.532 125 E HN 0.461 nan 8.360 nan 0.000 0.447 126 K N 0.309 120.668 120.400 -0.068 0.000 2.273 126 K HA 0.178 4.555 4.320 0.095 0.000 0.206 126 K C 0.575 177.174 176.600 -0.002 0.000 1.072 126 K CA 1.258 57.524 56.287 -0.036 0.000 0.953 126 K CB 0.410 32.883 32.500 -0.045 0.000 1.043 126 K HN 0.389 nan 8.250 nan 0.000 0.477 127 N N -0.183 118.523 118.700 0.010 0.000 2.961 127 N HA 0.263 5.060 4.740 0.095 0.000 0.245 127 N C -3.106 172.429 175.510 0.042 0.000 1.404 127 N CA -1.266 51.799 53.050 0.026 0.000 0.880 127 N CB 1.820 40.314 38.487 0.012 0.000 1.461 127 N HN -0.240 nan 8.380 nan 0.000 0.510 128 P HA 0.433 nan 4.420 nan 0.000 0.274 128 P C -0.137 177.181 177.300 0.030 0.000 1.256 128 P CA 0.216 63.347 63.100 0.051 0.000 0.795 128 P CB 0.853 32.577 31.700 0.041 0.000 1.038 129 G N -1.342 107.474 108.800 0.026 0.000 2.506 129 G HA2 0.455 4.472 3.960 0.095 0.000 0.292 129 G HA3 0.455 4.472 3.960 0.095 0.000 0.292 129 G C -1.856 173.047 174.900 0.004 0.000 1.425 129 G CA -0.348 44.759 45.100 0.012 0.000 0.788 129 G HN 0.582 nan 8.290 nan 0.000 0.490 130 S N -0.711 114.987 115.700 -0.003 0.000 2.614 130 S HA 0.728 5.255 4.470 0.095 0.000 0.288 130 S C -0.810 173.791 174.600 0.000 0.000 1.137 130 S CA -0.676 57.517 58.200 -0.012 0.000 0.992 130 S CB 0.730 63.909 63.200 -0.035 0.000 1.026 130 S HN 0.565 nan 8.310 nan 0.000 0.486 131 I N 4.287 124.855 120.570 -0.003 0.000 2.378 131 I HA 0.499 4.727 4.170 0.095 0.000 0.291 131 I C -0.877 175.234 176.117 -0.009 0.000 0.992 131 I CA -0.973 60.327 61.300 0.000 0.000 1.154 131 I CB 2.053 40.049 38.000 -0.007 0.000 1.315 131 I HN 0.305 nan 8.210 nan 0.000 0.448 132 V N 7.362 127.270 119.914 -0.011 0.000 2.378 132 V HA 0.425 4.602 4.120 0.095 0.000 0.288 132 V C -0.049 176.013 176.094 -0.053 0.000 1.016 132 V CA -0.480 61.802 62.300 -0.030 0.000 0.840 132 V CB 1.691 33.499 31.823 -0.025 0.000 0.994 132 V HN 0.484 nan 8.190 nan 0.000 0.431 133 L N 3.776 124.976 121.223 -0.038 0.000 2.309 133 L HA 0.574 4.971 4.340 0.095 0.000 0.282 133 L C 0.329 177.163 176.870 -0.059 0.000 1.036 133 L CA -0.314 54.518 54.840 -0.014 0.000 0.806 133 L CB 1.949 44.014 42.059 0.010 0.000 1.220 133 L HN 0.494 nan 8.230 nan 0.000 0.429 134 T N 2.214 116.723 114.554 -0.076 0.000 2.744 134 T HA 0.548 4.955 4.350 0.095 0.000 0.291 134 T C 0.371 175.034 174.700 -0.061 0.000 0.957 134 T CA -0.248 61.824 62.100 -0.046 0.000 1.002 134 T CB 1.652 70.550 68.868 0.050 0.000 0.919 134 T HN 0.763 nan 8.240 nan 0.000 0.468 135 A N 3.109 125.877 122.820 -0.087 0.000 3.804 135 A HA 0.954 5.331 4.320 0.095 0.000 0.174 135 A C 0.384 177.922 177.584 -0.077 0.000 1.510 135 A CA -0.438 51.520 52.037 -0.131 0.000 1.542 135 A CB 0.436 19.308 19.000 -0.214 0.000 1.611 135 A HN 0.798 nan 8.150 nan 0.000 0.626 136 S N -2.446 113.226 115.700 -0.046 0.000 2.614 136 S HA 0.294 4.821 4.470 0.095 0.000 0.280 136 S C 0.505 175.199 174.600 0.157 0.000 1.111 136 S CA 0.133 58.367 58.200 0.057 0.000 0.847 136 S CB 1.024 64.268 63.200 0.073 0.000 1.079 136 S HN 0.947 nan 8.310 nan 0.000 0.452 137 R N 2.375 122.994 120.500 0.198 0.000 2.200 137 R HA -0.017 4.381 4.340 0.095 0.000 0.234 137 R C 1.083 177.495 176.300 0.187 0.000 1.127 137 R CA 2.236 58.517 56.100 0.300 0.000 0.989 137 R CB -1.191 29.303 30.300 0.323 0.000 0.869 137 R HN 0.521 nan 8.270 nan 0.000 0.459 138 V N 1.897 121.912 119.914 0.169 0.000 3.141 138 V HA -0.178 4.000 4.120 0.095 0.000 0.265 138 V C 1.855 177.985 176.094 0.060 0.000 1.126 138 V CA 1.255 63.632 62.300 0.128 0.000 1.141 138 V CB -1.148 30.832 31.823 0.262 0.000 0.743 138 V HN 0.481 nan 8.190 nan 0.000 0.492 139 Y N -0.238 120.060 120.300 -0.004 0.000 2.569 139 Y HA -0.040 4.537 4.550 0.046 0.000 0.293 139 Y C 1.609 177.530 175.900 0.036 0.000 1.144 139 Y CA 1.106 59.187 58.100 -0.033 0.000 1.321 139 Y CB -0.574 37.845 38.460 -0.069 0.000 0.982 139 Y HN 0.254 nan 8.280 nan 0.000 0.558 140 L N 1.209 122.137 121.223 -0.492 0.000 2.612 140 L HA 0.336 4.734 4.340 0.095 0.000 0.230 140 L C 0.821 177.613 176.870 -0.131 0.000 1.140 140 L CA 0.322 54.913 54.840 -0.415 0.000 0.896 140 L CB -0.744 41.091 42.059 -0.373 0.000 1.065 140 L HN 0.553 nan 8.230 nan 0.000 0.447 141 G N 1.021 109.792 108.800 -0.048 0.000 2.907 141 G HA2 -0.180 3.837 3.960 0.095 0.000 0.686 141 G HA3 -0.180 3.837 3.960 0.095 0.000 0.686 141 G C -1.106 173.811 174.900 0.028 0.000 1.115 141 G CA -0.722 44.385 45.100 0.013 0.000 0.760 141 G HN 0.299 nan 8.290 nan 0.000 0.620 142 N N 0.097 118.829 118.700 0.052 0.000 2.521 142 N HA 0.452 5.249 4.740 0.095 0.000 0.269 142 N C 0.054 175.584 175.510 0.033 0.000 1.079 142 N CA -0.860 52.217 53.050 0.046 0.000 0.980 142 N CB 1.217 39.741 38.487 0.062 0.000 1.667 142 N HN 0.736 nan 8.380 nan 0.000 0.498 143 L N 2.432 123.672 121.223 0.027 0.000 2.615 143 L HA 0.111 4.508 4.340 0.095 0.000 0.284 143 L C 1.555 178.324 176.870 -0.170 0.000 1.237 143 L CA 1.234 56.077 54.840 0.005 0.000 0.905 143 L CB -0.144 41.951 42.059 0.060 0.000 1.149 143 L HN 1.013 nan 8.230 nan 0.000 0.499 144 G N 2.806 111.413 108.800 -0.322 0.000 2.168 144 G HA2 -0.300 3.718 3.960 0.095 0.000 0.257 144 G HA3 -0.300 3.718 3.960 0.095 0.000 0.257 144 G C 0.459 175.220 174.900 -0.233 0.000 0.997 144 G CA 0.375 45.156 45.100 -0.532 0.000 0.708 144 G HN 0.747 nan 8.290 nan 0.000 0.520 145 Q N -1.210 118.549 119.800 -0.069 0.000 2.139 145 Q HA 0.598 4.995 4.340 0.095 0.000 0.301 145 Q C 1.904 177.979 176.000 0.125 0.000 0.874 145 Q CA 0.248 56.074 55.803 0.040 0.000 1.116 145 Q CB 0.771 29.564 28.738 0.091 0.000 1.278 145 Q HN 0.563 nan 8.270 nan 0.000 0.426 146 A N 1.925 124.831 122.820 0.144 0.000 1.903 146 A HA -0.308 4.069 4.320 0.095 0.000 0.219 146 A C 1.917 179.682 177.584 0.301 0.000 1.191 146 A CA 2.438 54.619 52.037 0.240 0.000 0.638 146 A CB -0.455 18.715 19.000 0.283 0.000 0.823 146 A HN 0.606 nan 8.150 nan 0.000 0.451 147 N N -1.375 117.487 118.700 0.270 0.000 2.106 147 N HA -0.213 4.584 4.740 0.095 0.000 0.188 147 N C 1.674 177.135 175.510 -0.082 0.000 1.029 147 N CA 1.995 55.012 53.050 -0.054 0.000 0.848 147 N CB -1.011 37.474 38.487 -0.003 0.000 1.007 147 N HN 0.509 nan 8.380 nan 0.000 0.423 148 Y N 1.273 121.525 120.300 -0.080 0.000 2.145 148 Y HA -0.015 4.595 4.550 0.100 0.000 0.286 148 Y C 2.689 178.570 175.900 -0.032 0.000 1.145 148 Y CA 1.771 59.831 58.100 -0.067 0.000 1.148 148 Y CB -0.832 37.605 38.460 -0.038 0.000 0.981 148 Y HN 0.199 nan 8.280 nan 0.000 0.507 149 A N 0.227 123.073 122.820 0.043 0.000 1.877 149 A HA -0.139 4.238 4.320 0.095 0.000 0.216 149 A C 2.461 180.033 177.584 -0.019 0.000 1.186 149 A CA 2.168 54.203 52.037 -0.002 0.000 0.620 149 A CB -1.546 17.500 19.000 0.077 0.000 0.822 149 A HN 0.573 nan 8.150 nan 0.000 0.443 150 A N 0.231 123.049 122.820 -0.004 0.000 1.902 150 A HA 0.049 4.426 4.320 0.095 0.000 0.217 150 A C 1.937 179.453 177.584 -0.113 0.000 1.181 150 A CA 1.640 53.671 52.037 -0.010 0.000 0.623 150 A CB -1.171 17.855 19.000 0.044 0.000 0.818 150 A HN 0.980 nan 8.150 nan 0.000 0.443 154 G N 0.264 109.017 108.800 -0.079 0.000 2.403 154 G HA2 0.093 4.111 3.960 0.095 0.000 0.216 154 G HA3 0.093 4.111 3.960 0.095 0.000 0.216 154 G C 1.401 176.246 174.900 -0.092 0.000 1.154 154 G CA 1.655 46.710 45.100 -0.075 0.000 0.784 154 G HN 0.506 nan 8.290 nan 0.000 0.538 155 V N 0.580 120.424 119.914 -0.117 0.000 2.343 155 V HA -0.159 4.018 4.120 0.095 0.000 0.247 155 V C 2.996 179.002 176.094 -0.147 0.000 1.051 155 V CA 1.358 63.594 62.300 -0.106 0.000 1.036 155 V CB -0.258 31.497 31.823 -0.113 0.000 0.654 155 V HN 0.240 nan 8.190 nan 0.000 0.451 156 V N 0.872 120.637 119.914 -0.248 0.000 2.343 156 V HA -0.179 3.998 4.120 0.095 0.000 0.247 156 V C 2.610 178.599 176.094 -0.174 0.000 1.051 156 V CA 2.205 64.321 62.300 -0.306 0.000 1.036 156 V CB -1.286 30.175 31.823 -0.603 0.000 0.654 156 V HN 0.614 nan 8.190 nan 0.000 0.451 157 G N -0.281 108.442 108.800 -0.128 0.000 2.418 157 G HA2 -0.241 3.777 3.960 0.095 0.000 0.217 157 G HA3 -0.241 3.777 3.960 0.095 0.000 0.217 157 G C 1.574 176.445 174.900 -0.049 0.000 1.158 157 G CA 1.086 46.145 45.100 -0.069 0.000 0.771 157 G HN 0.444 nan 8.290 nan 0.000 0.545 158 L N 1.023 122.218 121.223 -0.045 0.000 2.017 158 L HA -0.016 4.382 4.340 0.095 0.000 0.208 158 L C 2.866 179.731 176.870 -0.009 0.000 1.073 158 L CA 2.689 57.524 54.840 -0.007 0.000 0.745 158 L CB -1.074 40.998 42.059 0.020 0.000 0.894 158 L HN 0.174 nan 8.230 nan 0.000 0.432 159 T N -0.279 114.252 114.554 -0.039 0.000 2.720 159 T HA -0.201 4.206 4.350 0.095 0.000 0.268 159 T C 1.992 176.670 174.700 -0.037 0.000 1.037 159 T CA 1.807 63.882 62.100 -0.042 0.000 1.144 159 T CB -0.228 68.598 68.868 -0.070 0.000 0.864 159 T HN 0.360 nan 8.240 nan 0.000 0.444 160 R N 0.475 120.949 120.500 -0.045 0.000 2.070 160 R HA -0.076 4.321 4.340 0.095 0.000 0.233 160 R C 2.853 179.142 176.300 -0.018 0.000 1.137 160 R CA 1.789 57.868 56.100 -0.034 0.000 0.945 160 R CB -0.823 29.456 30.300 -0.035 0.000 0.845 160 R HN 0.306 nan 8.270 nan 0.000 0.430 161 T N 1.564 116.111 114.554 -0.010 0.000 2.684 161 T HA -0.129 4.278 4.350 0.095 0.000 0.267 161 T C 1.713 176.422 174.700 0.015 0.000 1.036 161 T CA 1.074 63.176 62.100 0.004 0.000 1.148 161 T CB -0.190 68.684 68.868 0.010 0.000 0.863 161 T HN -0.012 nan 8.240 nan 0.000 0.436 162 L N 1.189 122.422 121.223 0.017 0.000 2.042 162 L HA 0.018 4.415 4.340 0.095 0.000 0.210 162 L C 2.793 179.673 176.870 0.017 0.000 1.076 162 L CA 1.573 56.426 54.840 0.022 0.000 0.749 162 L CB -1.378 40.689 42.059 0.012 0.000 0.893 162 L HN 0.260 nan 8.230 nan 0.000 0.432 163 A N -1.014 121.805 122.820 -0.002 0.000 1.933 163 A HA -0.173 4.204 4.320 0.095 0.000 0.218 163 A C 2.328 179.905 177.584 -0.011 0.000 1.175 163 A CA 1.611 53.641 52.037 -0.012 0.000 0.628 163 A CB -0.669 18.313 19.000 -0.031 0.000 0.814 163 A HN 0.407 nan 8.150 nan 0.000 0.444 164 L N -0.981 120.238 121.223 -0.007 0.000 2.072 164 L HA -0.149 4.248 4.340 0.095 0.000 0.205 164 L C 2.501 179.375 176.870 0.006 0.000 1.079 164 L CA 1.463 56.297 54.840 -0.010 0.000 0.752 164 L CB -0.482 41.572 42.059 -0.008 0.000 0.906 164 L HN 0.454 nan 8.230 nan 0.000 0.436 165 E N -0.150 120.073 120.200 0.038 0.000 2.285 165 E HA -0.093 4.314 4.350 0.095 0.000 0.194 165 E C 2.067 178.762 176.600 0.158 0.000 0.997 165 E CA 0.722 57.172 56.400 0.084 0.000 0.845 165 E CB 0.176 29.930 29.700 0.090 0.000 0.782 165 E HN 0.485 nan 8.360 nan 0.000 0.491 166 L N -0.380 120.923 121.223 0.133 0.000 2.556 166 L HA 0.178 4.575 4.340 0.095 0.000 0.226 166 L C 2.324 179.267 176.870 0.122 0.000 1.089 166 L CA 0.109 55.083 54.840 0.224 0.000 0.864 166 L CB -0.006 42.139 42.059 0.143 0.000 1.067 166 L HN 0.153 nan 8.230 nan 0.000 0.477 167 G N 1.887 110.694 108.800 0.012 0.000 2.513 167 G HA2 -0.330 3.687 3.960 0.095 0.000 0.219 167 G HA3 -0.330 3.687 3.960 0.095 0.000 0.219 167 G C 1.629 176.464 174.900 -0.107 0.000 1.160 167 G CA 1.226 46.299 45.100 -0.045 0.000 0.767 167 G HN 0.514 nan 8.290 nan 0.000 0.571 168 R N -0.807 119.541 120.500 -0.254 0.000 2.193 168 R HA -0.035 4.362 4.340 0.095 0.000 0.229 168 R C 1.650 177.648 176.300 -0.504 0.000 1.110 168 R CA 1.169 57.004 56.100 -0.442 0.000 0.988 168 R CB -0.512 29.384 30.300 -0.673 0.000 0.871 168 R HN 0.534 nan 8.270 nan 0.000 0.458 169 W N 0.667 121.962 121.300 -0.009 0.000 3.388 169 W HA 0.391 5.107 4.660 0.094 0.000 0.324 169 W C 0.928 177.441 176.519 -0.009 0.000 1.250 169 W CA 0.058 57.397 57.345 -0.010 0.000 1.809 169 W CB 0.567 30.018 29.460 -0.015 0.000 1.083 169 W HN 0.373 nan 8.180 nan 0.000 0.685 170 G N 1.076 109.942 108.800 0.111 0.000 2.168 170 G HA2 -0.337 3.681 3.960 0.095 0.000 0.263 170 G HA3 -0.337 3.681 3.960 0.095 0.000 0.263 170 G C 0.014 174.960 174.900 0.077 0.000 0.977 170 G CA -0.117 45.030 45.100 0.079 0.000 0.659 170 G HN 0.280 nan 8.290 nan 0.000 0.533 171 I N 0.975 121.606 120.570 0.102 0.000 2.321 171 I HA 0.394 4.621 4.170 0.095 0.000 0.291 171 I C 0.804 176.942 176.117 0.034 0.000 0.998 171 I CA -0.721 60.620 61.300 0.069 0.000 1.227 171 I CB 1.035 39.087 38.000 0.088 0.000 1.368 171 I HN 0.014 nan 8.210 nan 0.000 0.466 172 R N 5.146 125.650 120.500 0.007 0.000 2.368 172 R HA 0.679 5.076 4.340 0.095 0.000 0.302 172 R C -1.147 175.142 176.300 -0.018 0.000 1.002 172 R CA -0.740 55.350 56.100 -0.017 0.000 0.929 172 R CB 2.020 32.297 30.300 -0.037 0.000 1.073 172 R HN 0.331 nan 8.270 nan 0.000 0.464 173 V N 3.481 123.381 119.914 -0.024 0.000 2.483 173 V HA 0.377 4.554 4.120 0.095 0.000 0.297 173 V C -0.468 175.607 176.094 -0.032 0.000 1.027 173 V CA -0.912 61.374 62.300 -0.024 0.000 0.855 173 V CB 1.520 33.331 31.823 -0.019 0.000 0.995 173 V HN 0.776 nan 8.190 nan 0.000 0.424 174 N N 1.585 120.267 118.700 -0.031 0.000 2.405 174 N HA 0.567 5.364 4.740 0.095 0.000 0.285 174 N C -0.982 174.504 175.510 -0.040 0.000 1.262 174 N CA -0.490 52.541 53.050 -0.031 0.000 0.773 174 N CB 2.545 41.024 38.487 -0.014 0.000 1.490 174 N HN 0.588 nan 8.380 nan 0.000 0.486 175 T N 0.798 115.317 114.554 -0.058 0.000 2.841 175 T HA 0.510 4.917 4.350 0.095 0.000 0.285 175 T C -0.710 173.933 174.700 -0.095 0.000 0.991 175 T CA -0.520 61.527 62.100 -0.089 0.000 0.966 175 T CB 0.426 69.205 68.868 -0.147 0.000 0.962 175 T HN 0.210 nan 8.240 nan 0.000 0.438 176 L N 3.900 125.085 121.223 -0.064 0.000 2.305 176 L HA 0.670 5.067 4.340 0.095 0.000 0.281 176 L C 0.470 177.284 176.870 -0.094 0.000 1.085 176 L CA -0.744 54.074 54.840 -0.037 0.000 0.813 176 L CB 1.267 43.356 42.059 0.050 0.000 1.157 176 L HN 0.795 nan 8.230 nan 0.000 0.436 177 A N 5.856 128.581 122.820 -0.158 0.000 2.938 177 A HA 0.501 4.878 4.320 0.095 0.000 0.344 177 A C -2.395 175.180 177.584 -0.016 0.000 1.142 177 A CA -1.397 50.526 52.037 -0.191 0.000 0.841 177 A CB -0.204 18.423 19.000 -0.622 0.000 1.083 177 A HN 0.355 nan 8.150 nan 0.000 0.479 178 P HA 0.207 nan 4.420 nan 0.000 0.270 178 P C 0.622 178.011 177.300 0.149 0.000 1.223 178 P CA 0.534 63.697 63.100 0.104 0.000 0.785 178 P CB 1.447 33.194 31.700 0.079 0.000 0.923 179 G N 1.003 109.901 108.800 0.163 0.000 3.374 179 G HA2 0.215 4.232 3.960 0.095 0.000 0.200 179 G HA3 0.215 4.232 3.960 0.095 0.000 0.200 179 G C -1.034 174.002 174.900 0.227 0.000 1.801 179 G CA -0.169 45.053 45.100 0.203 0.000 0.842 179 G HN 0.450 nan 8.290 nan 0.000 0.688 180 F N 2.168 122.152 119.950 0.057 0.000 2.368 180 F HA 0.516 5.099 4.527 0.093 0.000 0.362 180 F C -0.543 175.271 175.800 0.024 0.000 1.137 180 F CA -2.025 55.995 58.000 0.033 0.000 1.161 180 F CB 0.285 39.301 39.000 0.026 0.000 1.265 180 F HN -0.126 nan 8.300 nan 0.000 0.530 181 I N 4.276 124.622 120.570 -0.373 0.000 2.412 181 I HA 0.214 4.441 4.170 0.095 0.000 0.296 181 I C 0.212 175.995 176.117 -0.556 0.000 0.987 181 I CA -1.033 60.046 61.300 -0.369 0.000 1.180 181 I CB 1.127 39.017 38.000 -0.183 0.000 1.340 181 I HN 0.417 nan 8.210 nan 0.000 0.455 182 E N 4.271 124.207 120.200 -0.440 0.000 2.415 182 E HA 0.131 4.539 4.350 0.095 0.000 0.263 182 E C 0.004 176.466 176.600 -0.230 0.000 0.995 182 E CA 0.689 56.878 56.400 -0.353 0.000 0.915 182 E CB 0.311 29.886 29.700 -0.208 0.000 0.951 182 E HN 0.719 nan 8.360 nan 0.000 0.449 191 E N 1.997 122.210 120.200 0.022 0.000 3.760 191 E HA 0.087 4.494 4.350 0.095 0.000 0.260 191 E C 1.007 177.607 176.600 0.000 0.000 1.261 191 E CA 0.263 56.673 56.400 0.016 0.000 1.765 191 E CB -0.155 29.552 29.700 0.012 0.000 1.932 191 E HN 0.163 nan 8.360 nan 0.000 0.787 192 K N 0.400 120.795 120.400 -0.009 0.000 2.418 192 K HA 0.210 4.588 4.320 0.095 0.000 0.195 192 K C 1.338 177.912 176.600 -0.043 0.000 1.035 192 K CA 1.021 57.297 56.287 -0.018 0.000 1.003 192 K CB 0.051 32.545 32.500 -0.010 0.000 0.793 192 K HN 0.155 nan 8.250 nan 0.000 0.494 193 V N 0.384 120.265 119.914 -0.054 0.000 2.719 193 V HA -0.045 4.132 4.120 0.095 0.000 0.252 193 V C 2.380 178.358 176.094 -0.193 0.000 1.065 193 V CA 1.547 63.786 62.300 -0.102 0.000 1.086 193 V CB -0.450 31.322 31.823 -0.086 0.000 0.700 193 V HN 0.340 nan 8.190 nan 0.000 0.467 194 R N 0.269 120.681 120.500 -0.146 0.000 2.057 194 R HA -0.133 4.264 4.340 0.095 0.000 0.229 194 R C 2.353 178.558 176.300 -0.158 0.000 1.136 194 R CA 1.419 57.406 56.100 -0.189 0.000 0.952 194 R CB -0.133 30.177 30.300 0.016 0.000 0.848 194 R HN 0.386 nan 8.270 nan 0.000 0.430 195 E N 1.000 121.153 120.200 -0.077 0.000 2.058 195 E HA -0.235 4.172 4.350 0.095 0.000 0.194 195 E C 1.838 178.394 176.600 -0.073 0.000 0.997 195 E CA 1.349 57.718 56.400 -0.052 0.000 0.801 195 E CB -0.163 29.521 29.700 -0.027 0.000 0.746 195 E HN 0.138 nan 8.360 nan 0.000 0.450 196 K N 1.063 121.409 120.400 -0.090 0.000 2.057 196 K HA -0.069 4.308 4.320 0.095 0.000 0.207 196 K C 1.904 178.434 176.600 -0.117 0.000 1.049 196 K CA 1.568 57.805 56.287 -0.084 0.000 0.931 196 K CB -0.556 31.899 32.500 -0.075 0.000 0.714 196 K HN 0.066 nan 8.250 nan 0.000 0.440 197 A N 0.845 123.537 122.820 -0.214 0.000 1.851 197 A HA -0.121 4.256 4.320 0.095 0.000 0.216 197 A C 2.333 179.825 177.584 -0.153 0.000 1.195 197 A CA 1.904 53.773 52.037 -0.280 0.000 0.622 197 A CB -0.800 17.779 19.000 -0.701 0.000 0.831 197 A HN 0.356 nan 8.150 nan 0.000 0.444 198 I N -0.255 120.243 120.570 -0.121 0.000 2.454 198 I HA -0.267 3.960 4.170 0.095 0.000 0.254 198 I C 2.841 178.954 176.117 -0.007 0.000 1.156 198 I CA 0.881 62.176 61.300 -0.008 0.000 1.433 198 I CB -0.251 37.767 38.000 0.029 0.000 1.082 198 I HN 0.392 nan 8.210 nan 0.000 0.432 199 A N 0.588 123.391 122.820 -0.028 0.000 1.969 199 A HA -0.003 4.374 4.320 0.095 0.000 0.218 199 A C 2.286 179.861 177.584 -0.014 0.000 1.169 199 A CA 1.488 53.515 52.037 -0.017 0.000 0.635 199 A CB -0.472 18.514 19.000 -0.022 0.000 0.810 199 A HN 0.402 nan 8.150 nan 0.000 0.445 200 A N -0.835 121.972 122.820 -0.023 0.000 2.302 200 A HA 0.362 4.739 4.320 0.095 0.000 0.219 200 A C 0.610 178.193 177.584 -0.002 0.000 1.243 200 A CA 0.497 52.525 52.037 -0.015 0.000 0.856 200 A CB -0.403 18.583 19.000 -0.024 0.000 0.893 200 A HN 0.216 nan 8.150 nan 0.000 0.491 201 T N 1.349 115.908 114.554 0.009 0.000 2.788 201 T HA 0.355 4.762 4.350 0.095 0.000 0.296 201 T C -2.022 172.692 174.700 0.024 0.000 1.009 201 T CA -0.995 61.123 62.100 0.029 0.000 0.949 201 T CB 1.632 70.535 68.868 0.059 0.000 0.946 201 T HN 0.005 nan 8.240 nan 0.000 0.453 202 P HA -0.058 nan 4.420 nan 0.000 0.216 202 P C 1.271 178.582 177.300 0.019 0.000 1.154 202 P CA 0.989 64.097 63.100 0.013 0.000 0.865 202 P CB 0.118 31.822 31.700 0.006 0.000 0.789 203 L N -2.412 118.828 121.223 0.028 0.000 2.622 203 L HA 0.108 4.505 4.340 0.095 0.000 0.233 203 L C 1.274 178.165 176.870 0.035 0.000 1.156 203 L CA 0.571 55.429 54.840 0.030 0.000 0.866 203 L CB -1.298 40.783 42.059 0.036 0.000 0.980 203 L HN 0.133 nan 8.230 nan 0.000 0.448 204 G N 1.997 110.819 108.800 0.037 0.000 2.305 204 G HA2 -0.306 3.711 3.960 0.095 0.000 0.287 204 G HA3 -0.306 3.711 3.960 0.095 0.000 0.287 204 G C 0.247 175.179 174.900 0.054 0.000 1.036 204 G CA 0.896 46.019 45.100 0.039 0.000 0.887 204 G HN 0.650 nan 8.290 nan 0.000 0.505 205 R N -2.395 118.151 120.500 0.077 0.000 2.752 205 R HA 0.771 5.168 4.340 0.095 0.000 0.277 205 R C -0.143 176.249 176.300 0.152 0.000 1.024 205 R CA -0.522 55.637 56.100 0.098 0.000 0.866 205 R CB 0.157 30.495 30.300 0.064 0.000 1.278 205 R HN 1.183 nan 8.270 nan 0.000 0.473 206 A N 0.578 123.494 122.820 0.159 0.000 2.304 206 A HA 0.683 5.060 4.320 0.095 0.000 0.271 206 A C 0.325 177.911 177.584 0.003 0.000 1.091 206 A CA 0.035 52.146 52.037 0.125 0.000 0.812 206 A CB 0.616 19.587 19.000 -0.050 0.000 1.056 206 A HN 0.827 nan 8.150 nan 0.000 0.489 207 G N 0.081 108.848 108.800 -0.054 0.000 2.477 207 G HA2 0.538 4.555 3.960 0.095 0.000 0.304 207 G HA3 0.538 4.555 3.960 0.095 0.000 0.304 207 G C -0.442 174.406 174.900 -0.087 0.000 1.175 207 G CA -0.666 44.413 45.100 -0.035 0.000 0.907 207 G HN 0.729 nan 8.290 nan 0.000 0.509 208 K N 1.406 121.780 120.400 -0.043 0.000 2.156 208 K HA 0.338 4.716 4.320 0.095 0.000 0.250 208 K C -1.508 175.060 176.600 -0.053 0.000 0.955 208 K CA -1.834 54.420 56.287 -0.055 0.000 0.855 208 K CB 2.781 35.268 32.500 -0.022 0.000 1.101 208 K HN 0.176 nan 8.250 nan 0.000 0.434 209 P HA -0.225 nan 4.420 nan 0.000 0.216 209 P C 1.269 178.522 177.300 -0.077 0.000 1.150 209 P CA 1.235 64.271 63.100 -0.107 0.000 0.837 209 P CB 0.244 31.860 31.700 -0.139 0.000 0.786 210 L N 0.210 121.406 121.223 -0.046 0.000 2.042 210 L HA -0.193 4.204 4.340 0.095 0.000 0.210 210 L C 2.418 179.329 176.870 0.069 0.000 1.076 210 L CA 1.990 56.810 54.840 -0.033 0.000 0.749 210 L CB -0.619 41.455 42.059 0.025 0.000 0.893 210 L HN 0.007 nan 8.230 nan 0.000 0.432 211 E N -1.003 119.272 120.200 0.126 0.000 2.153 211 E HA -0.204 4.203 4.350 0.095 0.000 0.194 211 E C 2.096 178.794 176.600 0.163 0.000 0.988 211 E CA 1.278 57.793 56.400 0.192 0.000 0.811 211 E CB 0.015 29.784 29.700 0.115 0.000 0.746 211 E HN 0.391 nan 8.360 nan 0.000 0.466 212 V N 1.023 120.987 119.914 0.085 0.000 2.591 212 V HA -0.158 4.019 4.120 0.095 0.000 0.249 212 V C 2.225 178.393 176.094 0.123 0.000 1.053 212 V CA 1.481 63.837 62.300 0.093 0.000 1.068 212 V CB -0.394 31.445 31.823 0.028 0.000 0.689 212 V HN 0.284 nan 8.190 nan 0.000 0.462 213 A N -1.019 121.829 122.820 0.047 0.000 1.898 213 A HA -0.215 4.162 4.320 0.095 0.000 0.216 213 A C 2.079 179.729 177.584 0.111 0.000 1.181 213 A CA 1.619 53.662 52.037 0.010 0.000 0.620 213 A CB -0.745 18.163 19.000 -0.154 0.000 0.819 213 A HN 0.573 nan 8.150 nan 0.000 0.442 214 Y N -0.248 120.144 120.300 0.153 0.000 2.274 214 Y HA -0.143 4.463 4.550 0.094 0.000 0.290 214 Y C 2.832 178.858 175.900 0.209 0.000 1.145 214 Y CA 0.816 59.021 58.100 0.175 0.000 1.203 214 Y CB -0.083 38.442 38.460 0.108 0.000 0.984 214 Y HN 0.377 nan 8.280 nan 0.000 0.533 215 A N -0.280 122.741 122.820 0.337 0.000 1.968 215 A HA -0.080 4.297 4.320 0.095 0.000 0.217 215 A C 2.320 180.103 177.584 0.331 0.000 1.169 215 A CA 1.414 53.631 52.037 0.300 0.000 0.638 215 A CB -0.936 18.195 19.000 0.218 0.000 0.812 215 A HN 0.403 nan 8.150 nan 0.000 0.446 216 A N -0.382 122.625 122.820 0.313 0.000 1.929 216 A HA 0.051 4.428 4.320 0.095 0.000 0.216 216 A C 2.140 179.979 177.584 0.425 0.000 1.176 216 A CA 1.211 53.443 52.037 0.325 0.000 0.628 216 A CB -0.526 18.651 19.000 0.295 0.000 0.816 216 A HN 0.485 nan 8.150 nan 0.000 0.444 217 L N -1.523 119.995 121.223 0.492 0.000 2.012 217 L HA -0.182 4.216 4.340 0.095 0.000 0.210 217 L C 2.444 179.435 176.870 0.202 0.000 1.073 217 L CA 2.297 57.327 54.840 0.318 0.000 0.748 217 L CB -0.443 41.824 42.059 0.347 0.000 0.891 217 L HN 0.499 nan 8.230 nan 0.000 0.431 218 F N 0.641 120.681 119.950 0.151 0.000 2.046 218 F HA -0.279 4.303 4.527 0.091 0.000 0.297 218 F C 2.255 178.098 175.800 0.072 0.000 1.123 218 F CA 1.796 59.857 58.000 0.101 0.000 1.199 218 F CB -0.518 38.550 39.000 0.113 0.000 0.972 218 F HN -0.044 nan 8.300 nan 0.000 0.474 219 L N -0.225 121.003 121.223 0.008 0.000 2.127 219 L HA -0.221 4.176 4.340 0.095 0.000 0.211 219 L C 2.489 179.284 176.870 -0.124 0.000 1.089 219 L CA 1.340 56.108 54.840 -0.121 0.000 0.757 219 L CB -0.607 41.486 42.059 0.057 0.000 0.899 219 L HN 0.336 nan 8.230 nan 0.000 0.434 220 L N -0.844 120.348 121.223 -0.052 0.000 2.307 220 L HA 0.045 4.442 4.340 0.095 0.000 0.211 220 L C 1.740 178.530 176.870 -0.133 0.000 1.099 220 L CA 0.026 54.825 54.840 -0.069 0.000 0.816 220 L CB 0.234 42.285 42.059 -0.013 0.000 0.952 220 L HN 0.281 nan 8.230 nan 0.000 0.455 221 S N -1.361 114.242 115.700 -0.161 0.000 2.608 221 S HA 0.010 4.538 4.470 0.095 0.000 0.261 221 S C 0.648 175.163 174.600 -0.142 0.000 1.314 221 S CA -0.392 57.720 58.200 -0.147 0.000 0.992 221 S CB 0.641 63.778 63.200 -0.105 0.000 0.935 221 S HN 0.179 nan 8.310 nan 0.000 0.564 222 D N 0.542 120.885 120.400 -0.095 0.000 2.378 222 D HA 0.011 4.708 4.640 0.095 0.000 0.227 222 D C 1.251 177.507 176.300 -0.073 0.000 1.012 222 D CA 0.611 54.568 54.000 -0.072 0.000 0.905 222 D CB -0.183 40.593 40.800 -0.041 0.000 0.895 222 D HN 0.735 nan 8.370 nan 0.000 0.532 223 E N -0.115 120.026 120.200 -0.098 0.000 2.358 223 E HA -0.044 4.363 4.350 0.095 0.000 0.195 223 E C 1.121 177.609 176.600 -0.187 0.000 1.010 223 E CA 0.479 56.845 56.400 -0.057 0.000 0.856 223 E CB 0.180 29.918 29.700 0.063 0.000 0.795 223 E HN 0.140 nan 8.360 nan 0.000 0.504 224 S N -0.297 115.162 115.700 -0.403 0.000 2.601 224 S HA 0.072 4.599 4.470 0.095 0.000 0.244 224 S C 1.520 176.020 174.600 -0.167 0.000 1.001 224 S CA -0.047 57.871 58.200 -0.469 0.000 0.984 224 S CB 0.352 62.998 63.200 -0.923 0.000 0.842 224 S HN 0.138 nan 8.310 nan 0.000 0.474 225 S N 0.893 116.552 115.700 -0.069 0.000 2.423 225 S HA -0.111 4.416 4.470 0.095 0.000 0.238 225 S C 0.857 175.531 174.600 0.123 0.000 1.028 225 S CA 0.738 58.947 58.200 0.014 0.000 1.000 225 S CB -0.714 62.503 63.200 0.030 0.000 0.797 225 S HN 0.576 nan 8.310 nan 0.000 0.487 226 F N 1.549 121.471 119.950 -0.045 0.000 2.639 226 F HA 0.542 5.129 4.527 0.100 0.000 0.302 226 F C -0.113 175.680 175.800 -0.012 0.000 1.097 226 F CA -1.767 56.221 58.000 -0.020 0.000 1.294 226 F CB 0.235 39.233 39.000 -0.003 0.000 1.027 226 F HN 0.060 nan 8.300 nan 0.000 0.550 227 I N 0.668 121.207 120.570 -0.051 0.000 2.355 227 I HA 0.325 4.552 4.170 0.095 0.000 0.288 227 I C -0.016 176.040 176.117 -0.102 0.000 0.999 227 I CA -0.304 60.945 61.300 -0.085 0.000 1.163 227 I CB 1.609 39.602 38.000 -0.012 0.000 1.316 227 I HN -0.133 nan 8.210 nan 0.000 0.454 228 T N 3.260 117.742 114.554 -0.121 0.000 2.889 228 T HA 0.555 4.962 4.350 0.095 0.000 0.315 228 T C 0.380 175.036 174.700 -0.074 0.000 1.291 228 T CA 0.351 62.397 62.100 -0.090 0.000 1.028 228 T CB 1.597 70.405 68.868 -0.099 0.000 1.235 228 T HN 0.954 nan 8.240 nan 0.000 0.491 229 G N 2.493 111.261 108.800 -0.053 0.000 2.153 229 G HA2 -0.167 3.851 3.960 0.095 0.000 0.252 229 G HA3 -0.167 3.851 3.960 0.095 0.000 0.252 229 G C -0.123 174.757 174.900 -0.033 0.000 0.994 229 G CA 0.236 45.309 45.100 -0.045 0.000 0.698 229 G HN 0.707 nan 8.290 nan 0.000 0.521 230 Q N -0.703 119.084 119.800 -0.022 0.000 2.226 230 Q HA 0.677 5.074 4.340 0.095 0.000 0.256 230 Q C 0.077 176.071 176.000 -0.012 0.000 0.962 230 Q CA -0.786 55.020 55.803 0.005 0.000 0.887 230 Q CB 2.215 30.976 28.738 0.040 0.000 1.282 230 Q HN 0.280 nan 8.270 nan 0.000 0.449 231 V N 2.724 122.640 119.914 0.004 0.000 2.347 231 V HA 0.265 4.442 4.120 0.095 0.000 0.280 231 V C -0.613 175.479 176.094 -0.003 0.000 1.021 231 V CA -0.732 61.519 62.300 -0.081 0.000 0.847 231 V CB 1.292 33.047 31.823 -0.114 0.000 0.990 231 V HN 0.512 nan 8.190 nan 0.000 0.444 232 L N 6.759 127.960 121.223 -0.037 0.000 2.277 232 L HA 0.615 5.012 4.340 0.095 0.000 0.284 232 L C -0.678 176.217 176.870 0.041 0.000 1.028 232 L CA 0.032 54.926 54.840 0.089 0.000 0.835 232 L CB 0.523 42.659 42.059 0.129 0.000 1.215 232 L HN 0.414 nan 8.230 nan 0.000 0.425 233 F N 4.653 124.664 119.950 0.101 0.000 2.456 233 F HA 0.344 4.908 4.527 0.061 0.000 0.358 233 F C 0.675 176.527 175.800 0.087 0.000 1.095 233 F CA -0.186 57.875 58.000 0.102 0.000 1.216 233 F CB 0.974 40.031 39.000 0.096 0.000 1.125 233 F HN 0.111 nan 8.300 nan 0.000 0.549 234 V N 3.321 123.375 119.914 0.233 0.000 2.361 234 V HA 0.174 4.351 4.120 0.095 0.000 0.252 234 V C -0.467 175.728 176.094 0.168 0.000 0.986 234 V CA -0.503 61.898 62.300 0.168 0.000 1.033 234 V CB 0.298 32.200 31.823 0.130 0.000 1.282 234 V HN 0.806 nan 8.190 nan 0.000 0.514 235 D N 0.617 121.134 120.400 0.194 0.000 2.540 235 D HA 0.208 4.906 4.640 0.095 0.000 0.229 235 D C 1.370 177.750 176.300 0.133 0.000 1.250 235 D CA 0.297 54.405 54.000 0.179 0.000 0.817 235 D CB 0.610 41.549 40.800 0.231 0.000 1.060 235 D HN 0.514 nan 8.370 nan 0.000 0.508 236 G N 0.247 109.111 108.800 0.107 0.000 2.179 236 G HA2 -0.072 3.945 3.960 0.095 0.000 0.257 236 G HA3 -0.072 3.945 3.960 0.095 0.000 0.257 236 G C 1.231 176.164 174.900 0.054 0.000 1.010 236 G CA 0.578 45.723 45.100 0.076 0.000 0.736 236 G HN 1.445 nan 8.290 nan 0.000 0.513 237 G N -1.079 107.749 108.800 0.048 0.000 2.143 237 G HA2 -0.296 3.721 3.960 0.095 0.000 0.249 237 G HA3 -0.296 3.721 3.960 0.095 0.000 0.249 237 G C 1.178 176.075 174.900 -0.005 0.000 0.981 237 G CA 1.071 46.175 45.100 0.006 0.000 0.665 237 G HN 1.000 nan 8.290 nan 0.000 0.528 238 R N 0.427 120.943 120.500 0.027 0.000 2.200 238 R HA -0.021 4.376 4.340 0.095 0.000 0.234 238 R C 2.026 178.318 176.300 -0.014 0.000 1.127 238 R CA 2.028 58.141 56.100 0.023 0.000 0.989 238 R CB -0.526 29.813 30.300 0.065 0.000 0.869 238 R HN 0.401 nan 8.270 nan 0.000 0.459 239 T N 0.007 114.523 114.554 -0.063 0.000 3.069 239 T HA 0.298 4.706 4.350 0.095 0.000 0.252 239 T C 0.674 175.263 174.700 -0.186 0.000 1.053 239 T CA -0.328 61.682 62.100 -0.150 0.000 0.964 239 T CB 0.034 68.721 68.868 -0.301 0.000 1.005 239 T HN 0.053 nan 8.240 nan 0.000 0.532 240 I N 1.413 121.901 120.570 -0.137 0.000 2.683 240 I HA 0.254 4.481 4.170 0.095 0.000 0.286 240 I C 1.586 177.654 176.117 -0.082 0.000 1.175 240 I CA 0.942 62.174 61.300 -0.114 0.000 1.429 240 I CB 0.556 38.512 38.000 -0.073 0.000 1.371 240 I HN 0.395 nan 8.210 nan 0.000 0.569 241 G N 4.291 113.045 108.800 -0.077 0.000 2.213 241 G HA2 -0.168 3.850 3.960 0.095 0.000 0.226 241 G HA3 -0.168 3.850 3.960 0.095 0.000 0.226 241 G C 0.201 175.069 174.900 -0.055 0.000 0.992 241 G CA -0.097 44.971 45.100 -0.054 0.000 0.632 241 G HN 0.964 nan 8.290 nan 0.000 0.511 242 A N 0.329 123.102 122.820 -0.078 0.000 2.301 242 A HA 0.931 5.309 4.320 0.095 0.000 0.312 242 A C 0.732 178.272 177.584 -0.074 0.000 1.182 242 A CA 0.766 52.760 52.037 -0.073 0.000 0.826 242 A CB 0.984 19.930 19.000 -0.090 0.000 1.134 242 A HN 2.063 nan 8.150 nan 0.000 0.501 243 A N 4.159 126.950 122.820 -0.048 0.000 2.546 243 A HA 0.508 4.885 4.320 0.095 0.000 0.243 243 A C -1.671 175.894 177.584 -0.031 0.000 1.063 243 A CA -0.656 51.363 52.037 -0.030 0.000 0.757 243 A CB -0.621 18.372 19.000 -0.013 0.000 0.991 243 A HN 0.697 nan 8.150 nan 0.000 0.503 244 P HA 0.554 nan 4.420 nan 0.000 0.276 244 P C -0.359 177.000 177.300 0.098 0.000 1.244 244 P CA -0.060 63.068 63.100 0.048 0.000 0.801 244 P CB 1.601 33.339 31.700 0.065 0.000 1.006 245 A N 0.000 122.942 122.820 0.203 0.000 2.254 245 A HA 0.000 4.377 4.320 0.095 0.000 0.244 245 A CA 0.000 52.184 52.037 0.246 0.000 0.836 245 A CB 0.000 19.175 19.000 0.293 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486