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 1jcg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRKDIGIDL GTANTLVFLR GKGIVVNEPS VIAIDSTTGE ILKVGLEAKN DATA SEQUENCE MIGKTPATIK AIRPMRDGVI ADYTVALVML RYFINKAKGG MNLFKPRVVI DATA SEQUENCE GVPIGITDVE RRAILDAGLE AGASKVFLIE EPMAAAIGSN LNVEEPSGNM DATA SEQUENCE VVDIGGGTTE VAVISLGSIV TWESIRIAGD EMDEAIVQYV RETYRVAIGE DATA SEQUENCE RTAERVKIEI GNVFPSKEND ELETTVSGID LSTGLPRKLT LKGGEVREAL DATA SEQUENCE RSVVVAIVES VRTTLEKTPP ELVSDIIERG IFLTGGGSLL RGLDTLLQKE DATA SEQUENCE TGISVIRSEE PLTAVAKGAG MVLDKVNILK KLQGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N -0.054 121.218 121.223 0.080 0.000 2.291 2 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 2 L C 1.000 178.011 176.870 0.236 0.000 1.120 2 L CA 0.993 55.951 54.840 0.196 0.000 0.799 2 L CB -0.252 42.004 42.059 0.328 0.000 0.925 2 L HN 0.571 nan 8.230 nan 0.000 0.446 3 R N 1.371 121.948 120.500 0.128 0.000 2.320 3 R HA 0.209 4.549 4.340 -0.000 0.000 0.319 3 R C -0.653 175.685 176.300 0.063 0.000 0.969 3 R CA -0.650 55.521 56.100 0.117 0.000 0.857 3 R CB 0.743 31.074 30.300 0.053 0.000 1.160 3 R HN -0.134 nan 8.270 nan 0.000 0.491 4 K N 2.806 123.242 120.400 0.060 0.000 2.270 4 K HA 0.125 4.445 4.320 -0.000 0.000 0.276 4 K C -0.671 175.949 176.600 0.033 0.000 1.023 4 K CA -0.369 55.936 56.287 0.031 0.000 0.955 4 K CB 0.841 33.352 32.500 0.018 0.000 0.975 4 K HN 0.497 nan 8.250 nan 0.000 0.471 5 D N 2.717 123.130 120.400 0.023 0.000 2.412 5 D HA 0.313 4.952 4.640 -0.000 0.000 0.224 5 D C -0.050 176.280 176.300 0.051 0.000 1.093 5 D CA -0.275 53.746 54.000 0.034 0.000 0.850 5 D CB 0.541 41.357 40.800 0.026 0.000 1.046 5 D HN 0.295 nan 8.370 nan 0.000 0.507 6 I N 1.097 121.704 120.570 0.062 0.000 2.359 6 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 6 I C 1.002 177.183 176.117 0.108 0.000 0.987 6 I CA -0.909 60.438 61.300 0.080 0.000 1.225 6 I CB 1.984 40.022 38.000 0.062 0.000 1.366 6 I HN 0.208 nan 8.210 nan 0.000 0.466 7 G N 7.275 116.174 108.800 0.165 0.000 2.384 7 G HA2 0.695 4.655 3.960 -0.000 0.000 0.316 7 G HA3 0.695 4.655 3.960 -0.000 0.000 0.316 7 G C -0.688 174.282 174.900 0.116 0.000 1.160 7 G CA -0.373 44.808 45.100 0.134 0.000 0.936 7 G HN 0.488 nan 8.290 nan 0.000 0.455 8 I N 1.994 122.608 120.570 0.074 0.000 2.378 8 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 8 I C -0.872 175.262 176.117 0.029 0.000 0.992 8 I CA -0.755 60.577 61.300 0.054 0.000 1.154 8 I CB 2.383 40.417 38.000 0.058 0.000 1.315 8 I HN 0.330 nan 8.210 nan 0.000 0.448 9 D N 7.110 127.514 120.400 0.008 0.000 2.505 9 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 9 D C -0.769 175.516 176.300 -0.025 0.000 1.136 9 D CA -0.503 53.491 54.000 -0.010 0.000 0.954 9 D CB 0.714 41.503 40.800 -0.018 0.000 1.002 9 D HN 0.201 nan 8.370 nan 0.000 0.512 10 L N 3.876 125.097 121.223 -0.003 0.000 2.375 10 L HA 0.535 4.875 4.340 -0.000 0.000 0.276 10 L C 0.429 177.301 176.870 0.004 0.000 1.162 10 L CA -0.095 54.749 54.840 0.005 0.000 0.991 10 L CB 0.222 42.303 42.059 0.037 0.000 1.315 10 L HN 0.302 nan 8.230 nan 0.000 0.431 11 G N 1.168 109.960 108.800 -0.013 0.000 2.511 11 G HA2 0.323 4.283 3.960 -0.000 0.000 0.316 11 G HA3 0.323 4.283 3.960 -0.000 0.000 0.316 11 G C 0.654 175.559 174.900 0.008 0.000 1.210 11 G CA 0.243 45.340 45.100 -0.004 0.000 0.969 11 G HN 0.485 nan 8.290 nan 0.000 0.492 12 T N -2.053 112.509 114.554 0.013 0.000 3.023 12 T HA 0.168 4.518 4.350 -0.000 0.000 0.266 12 T C 1.986 176.698 174.700 0.020 0.000 1.093 12 T CA 2.083 64.196 62.100 0.022 0.000 1.129 12 T CB -0.147 68.734 68.868 0.022 0.000 0.899 12 T HN 0.604 nan 8.240 nan 0.000 0.491 13 A N 1.126 123.951 122.820 0.009 0.000 1.983 13 A HA 0.425 4.745 4.320 -0.000 0.000 0.207 13 A C 0.968 178.551 177.584 -0.003 0.000 1.412 13 A CA -0.058 51.983 52.037 0.007 0.000 0.750 13 A CB 0.131 19.133 19.000 0.003 0.000 1.047 13 A HN 0.597 nan 8.150 nan 0.000 0.504 14 N N -0.995 117.690 118.700 -0.025 0.000 2.292 14 N HA 0.529 5.269 4.740 -0.000 0.000 0.303 14 N C -1.691 173.755 175.510 -0.106 0.000 1.140 14 N CA -0.409 52.604 53.050 -0.062 0.000 0.788 14 N CB 1.944 40.396 38.487 -0.058 0.000 1.361 14 N HN 0.061 nan 8.380 nan 0.000 0.489 15 T N 2.018 116.438 114.554 -0.223 0.000 2.864 15 T HA 0.312 4.662 4.350 -0.000 0.000 0.310 15 T C -0.600 173.908 174.700 -0.321 0.000 1.040 15 T CA -0.556 61.367 62.100 -0.294 0.000 0.977 15 T CB 0.424 68.992 68.868 -0.500 0.000 0.976 15 T HN 0.125 nan 8.240 nan 0.000 0.459 16 L N 3.674 124.799 121.223 -0.163 0.000 2.322 16 L HA 0.650 4.990 4.340 -0.000 0.000 0.279 16 L C -0.175 176.662 176.870 -0.055 0.000 1.036 16 L CA -0.777 54.002 54.840 -0.103 0.000 0.807 16 L CB 1.670 43.708 42.059 -0.034 0.000 1.226 16 L HN 0.363 nan 8.230 nan 0.000 0.433 17 V N 3.799 123.694 119.914 -0.031 0.000 2.444 17 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 17 V C -0.463 175.670 176.094 0.064 0.000 1.022 17 V CA -0.629 61.683 62.300 0.020 0.000 0.850 17 V CB 1.833 33.653 31.823 -0.005 0.000 0.992 17 V HN 0.471 nan 8.190 nan 0.000 0.426 18 F N 5.946 125.881 119.950 -0.027 0.000 2.404 18 F HA 0.736 5.263 4.527 -0.000 0.000 0.339 18 F C -0.516 175.274 175.800 -0.016 0.000 1.105 18 F CA -0.802 57.185 58.000 -0.022 0.000 1.087 18 F CB 1.570 40.557 39.000 -0.022 0.000 1.143 18 F HN 0.409 nan 8.300 nan 0.000 0.491 19 L N 7.082 127.883 121.223 -0.703 0.000 2.345 19 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 19 L C -0.481 176.112 176.870 -0.462 0.000 0.999 19 L CA -0.674 53.928 54.840 -0.397 0.000 0.849 19 L CB 0.603 42.503 42.059 -0.265 0.000 1.220 19 L HN 0.453 nan 8.230 nan 0.000 0.422 20 R N 3.917 124.333 120.500 -0.140 0.000 2.549 20 R HA 0.251 4.591 4.340 -0.000 0.000 0.336 20 R C 1.116 177.374 176.300 -0.070 0.000 0.891 20 R CA 1.107 57.202 56.100 -0.008 0.000 1.102 20 R CB -0.594 29.743 30.300 0.062 0.000 0.899 20 R HN 1.014 nan 8.270 nan 0.000 0.407 21 G N 2.868 111.625 108.800 -0.072 0.000 2.201 21 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.212 21 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.212 21 G C 0.664 175.505 174.900 -0.099 0.000 0.994 21 G CA 0.258 45.322 45.100 -0.060 0.000 0.644 21 G HN 0.571 nan 8.290 nan 0.000 0.508 22 K N -0.449 119.833 120.400 -0.195 0.000 2.585 22 K HA 0.480 4.800 4.320 -0.000 0.000 0.210 22 K C 1.182 177.643 176.600 -0.232 0.000 1.294 22 K CA 0.612 56.793 56.287 -0.176 0.000 1.025 22 K CB 1.899 34.310 32.500 -0.149 0.000 1.076 22 K HN 1.491 nan 8.250 nan 0.000 0.613 23 G N 1.950 110.490 108.800 -0.433 0.000 2.527 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 23 G C -0.745 173.861 174.900 -0.490 0.000 1.291 23 G CA -0.750 44.120 45.100 -0.384 0.000 0.904 23 G HN -0.004 nan 8.290 nan 0.000 0.577 24 I N 2.093 122.584 120.570 -0.131 0.000 2.452 24 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 24 I C 1.788 177.853 176.117 -0.088 0.000 1.079 24 I CA 0.670 61.935 61.300 -0.057 0.000 1.387 24 I CB 0.598 38.628 38.000 0.050 0.000 1.404 24 I HN 1.126 nan 8.210 nan 0.000 0.522 25 V N 4.993 124.847 119.914 -0.099 0.000 3.556 25 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 25 V C 0.237 176.304 176.094 -0.045 0.000 1.422 25 V CA 0.013 62.267 62.300 -0.077 0.000 1.038 25 V CB 0.659 32.422 31.823 -0.101 0.000 0.850 25 V HN 0.368 nan 8.190 nan 0.000 0.437 26 V N 1.755 121.645 119.914 -0.039 0.000 2.808 26 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 26 V C -1.056 175.000 176.094 -0.065 0.000 1.099 26 V CA -0.335 61.944 62.300 -0.034 0.000 0.920 26 V CB 1.810 33.612 31.823 -0.035 0.000 1.014 26 V HN 0.562 nan 8.190 nan 0.000 0.425 27 N N 3.219 121.879 118.700 -0.067 0.000 2.976 27 N HA 0.360 5.099 4.740 -0.000 0.000 0.220 27 N C -1.279 174.191 175.510 -0.067 0.000 1.428 27 N CA -0.196 52.808 53.050 -0.077 0.000 0.748 27 N CB 0.917 39.385 38.487 -0.031 0.000 1.484 27 N HN 0.805 nan 8.380 nan 0.000 0.578 28 E N 1.044 121.154 120.200 -0.149 0.000 2.413 28 E HA 0.382 4.732 4.350 -0.000 0.000 0.277 28 E C -2.870 173.675 176.600 -0.092 0.000 0.958 28 E CA -2.004 54.362 56.400 -0.057 0.000 0.779 28 E CB 2.462 32.232 29.700 0.115 0.000 1.278 28 E HN 0.202 nan 8.360 nan 0.000 0.456 29 P HA -0.032 nan 4.420 nan 0.000 0.264 29 P C -0.622 176.747 177.300 0.115 0.000 1.183 29 P CA 0.351 63.478 63.100 0.045 0.000 0.763 29 P CB 0.395 32.134 31.700 0.065 0.000 0.807 30 S N 1.780 117.527 115.700 0.079 0.000 4.085 30 S HA 0.181 4.651 4.470 -0.000 0.000 0.189 30 S C 0.190 174.884 174.600 0.158 0.000 1.392 30 S CA -0.194 58.101 58.200 0.159 0.000 0.972 30 S CB -0.808 62.441 63.200 0.082 0.000 1.482 30 S HN 0.153 nan 8.310 nan 0.000 0.446 31 V N 2.187 122.206 119.914 0.175 0.000 2.735 31 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 31 V C -0.296 175.821 176.094 0.037 0.000 1.061 31 V CA -0.903 61.450 62.300 0.087 0.000 0.913 31 V CB 1.913 33.771 31.823 0.059 0.000 1.005 31 V HN 0.420 nan 8.190 nan 0.000 0.428 32 I N 2.769 123.333 120.570 -0.010 0.000 2.447 32 I HA 0.775 4.945 4.170 -0.000 0.000 0.287 32 I C 0.027 176.108 176.117 -0.060 0.000 1.023 32 I CA -0.731 60.525 61.300 -0.073 0.000 1.083 32 I CB 1.979 39.929 38.000 -0.083 0.000 1.245 32 I HN 0.682 nan 8.210 nan 0.000 0.434 33 A N 7.848 130.621 122.820 -0.079 0.000 2.271 33 A HA 0.880 5.200 4.320 -0.000 0.000 0.317 33 A C -0.357 177.186 177.584 -0.068 0.000 1.245 33 A CA -0.484 51.518 52.037 -0.058 0.000 0.857 33 A CB 0.633 19.602 19.000 -0.051 0.000 1.175 33 A HN 0.796 nan 8.150 nan 0.000 0.512 34 I N -1.207 119.333 120.570 -0.050 0.000 3.237 34 I HA 0.640 4.810 4.170 -0.000 0.000 0.308 34 I C -0.714 175.383 176.117 -0.034 0.000 1.093 34 I CA -1.023 60.249 61.300 -0.047 0.000 1.001 34 I CB 1.766 39.741 38.000 -0.042 0.000 1.245 34 I HN 0.395 nan 8.210 nan 0.000 0.485 35 D N 1.479 121.861 120.400 -0.030 0.000 2.428 35 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 35 D C 1.282 177.572 176.300 -0.017 0.000 1.123 35 D CA 0.047 54.034 54.000 -0.022 0.000 0.869 35 D CB 1.272 42.060 40.800 -0.021 0.000 1.032 35 D HN 0.708 nan 8.370 nan 0.000 0.506 36 S N 2.181 117.873 115.700 -0.014 0.000 2.434 36 S HA -0.278 4.192 4.470 -0.000 0.000 0.243 36 S C 1.356 175.952 174.600 -0.007 0.000 1.045 36 S CA 1.928 60.122 58.200 -0.009 0.000 1.019 36 S CB -0.319 62.877 63.200 -0.007 0.000 0.811 36 S HN 0.503 nan 8.310 nan 0.000 0.485 37 T N 1.159 115.708 114.554 -0.008 0.000 3.044 37 T HA 0.058 4.408 4.350 -0.000 0.000 0.237 37 T C 2.289 176.985 174.700 -0.007 0.000 1.001 37 T CA 1.148 63.244 62.100 -0.006 0.000 1.160 37 T CB -0.707 68.158 68.868 -0.006 0.000 0.889 37 T HN 0.777 nan 8.240 nan 0.000 0.442 38 T N -0.301 114.248 114.554 -0.009 0.000 2.896 38 T HA 0.317 4.667 4.350 -0.000 0.000 0.263 38 T C 1.809 176.503 174.700 -0.010 0.000 1.050 38 T CA 1.111 63.206 62.100 -0.009 0.000 1.140 38 T CB -0.517 68.344 68.868 -0.011 0.000 0.877 38 T HN 0.691 nan 8.240 nan 0.000 0.457 39 G N 1.028 109.820 108.800 -0.014 0.000 2.167 39 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.194 39 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.194 39 G C -0.351 174.536 174.900 -0.023 0.000 1.027 39 G CA 0.028 45.119 45.100 -0.016 0.000 0.717 39 G HN 0.803 nan 8.290 nan 0.000 0.501 40 E N 0.265 120.449 120.200 -0.027 0.000 2.231 40 E HA 0.499 4.849 4.350 -0.000 0.000 0.277 40 E C 0.460 177.030 176.600 -0.049 0.000 0.999 40 E CA -1.027 55.352 56.400 -0.034 0.000 0.827 40 E CB 0.551 30.234 29.700 -0.029 0.000 1.101 40 E HN 0.119 nan 8.360 nan 0.000 0.393 41 I N 6.065 126.597 120.570 -0.064 0.000 2.452 41 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 41 I C 1.165 177.225 176.117 -0.096 0.000 1.079 41 I CA 0.369 61.611 61.300 -0.096 0.000 1.387 41 I CB 0.259 38.181 38.000 -0.129 0.000 1.404 41 I HN 0.678 nan 8.210 nan 0.000 0.522 42 L N 4.402 125.567 121.223 -0.097 0.000 2.185 42 L HA 0.167 4.507 4.340 -0.000 0.000 0.198 42 L C 0.614 177.417 176.870 -0.111 0.000 1.079 42 L CA 0.689 55.479 54.840 -0.083 0.000 0.780 42 L CB -0.188 41.834 42.059 -0.061 0.000 0.955 42 L HN 0.472 nan 8.230 nan 0.000 0.462 43 K N -0.973 119.345 120.400 -0.137 0.000 2.536 43 K HA 0.645 4.965 4.320 -0.000 0.000 0.269 43 K C -1.543 174.912 176.600 -0.240 0.000 0.965 43 K CA -0.358 55.827 56.287 -0.171 0.000 0.860 43 K CB 3.156 35.599 32.500 -0.094 0.000 1.423 43 K HN -0.285 nan 8.250 nan 0.000 0.438 44 V N 1.624 121.330 119.914 -0.348 0.000 2.841 44 V HA 0.866 4.986 4.120 -0.000 0.000 0.310 44 V C 0.237 176.261 176.094 -0.116 0.000 1.090 44 V CA 0.186 62.258 62.300 -0.380 0.000 0.930 44 V CB 1.367 32.648 31.823 -0.904 0.000 1.014 44 V HN 0.970 nan 8.190 nan 0.000 0.425 45 G N 2.368 111.233 108.800 0.108 0.000 2.508 45 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.220 45 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.220 45 G C 0.260 175.242 174.900 0.136 0.000 1.287 45 G CA 0.156 45.424 45.100 0.280 0.000 0.916 45 G HN 1.155 nan 8.290 nan 0.000 0.574 46 L N 0.909 122.206 121.223 0.124 0.000 2.034 46 L HA -0.082 4.258 4.340 -0.000 0.000 0.217 46 L C 2.694 179.591 176.870 0.046 0.000 1.077 46 L CA 3.340 58.224 54.840 0.072 0.000 0.769 46 L CB -0.755 41.343 42.059 0.065 0.000 0.890 46 L HN 0.740 nan 8.230 nan 0.000 0.435 47 E N -1.116 119.107 120.200 0.039 0.000 2.204 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 47 E C 2.024 178.625 176.600 0.001 0.000 0.990 47 E CA 0.993 57.402 56.400 0.014 0.000 0.821 47 E CB -0.184 29.518 29.700 0.003 0.000 0.750 47 E HN 0.680 nan 8.360 nan 0.000 0.477 48 A N 1.299 124.119 122.820 0.000 0.000 2.021 48 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 48 A C 2.010 179.599 177.584 0.008 0.000 1.163 48 A CA 0.755 52.786 52.037 -0.010 0.000 0.676 48 A CB -0.088 18.895 19.000 -0.028 0.000 0.818 48 A HN 0.008 nan 8.150 nan 0.000 0.453 49 K N 0.378 120.793 120.400 0.025 0.000 2.025 49 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 49 K C 1.555 178.165 176.600 0.017 0.000 1.049 49 K CA 1.551 57.853 56.287 0.026 0.000 0.933 49 K CB -0.329 32.191 32.500 0.034 0.000 0.714 49 K HN 0.610 nan 8.250 nan 0.000 0.438 50 N N 0.231 118.941 118.700 0.016 0.000 2.334 50 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 50 N C 1.769 177.283 175.510 0.006 0.000 1.016 50 N CA 1.152 54.208 53.050 0.011 0.000 0.879 50 N CB -0.042 38.451 38.487 0.011 0.000 0.965 50 N HN 0.272 nan 8.380 nan 0.000 0.438 51 M N 0.704 120.307 119.600 0.004 0.000 2.200 51 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 51 M C 0.452 176.753 176.300 0.002 0.000 1.066 51 M CA 0.597 55.897 55.300 -0.000 0.000 1.127 51 M CB -0.247 32.349 32.600 -0.006 0.000 1.379 51 M HN 0.043 nan 8.290 nan 0.000 0.420 52 I N 1.568 122.141 120.570 0.005 0.000 3.015 52 I HA -0.200 3.970 4.170 -0.000 0.000 0.309 52 I C 1.365 177.486 176.117 0.006 0.000 1.229 52 I CA 0.978 62.282 61.300 0.007 0.000 1.430 52 I CB -0.458 37.549 38.000 0.011 0.000 1.347 52 I HN 0.663 nan 8.210 nan 0.000 0.544 53 G N 4.908 113.711 108.800 0.006 0.000 2.162 53 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 53 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 53 G C 0.590 175.493 174.900 0.003 0.000 0.976 53 G CA 0.277 45.380 45.100 0.005 0.000 0.655 53 G HN 0.700 nan 8.290 nan 0.000 0.533 54 K N 0.419 120.820 120.400 0.002 0.000 2.734 54 K HA 0.238 4.558 4.320 -0.000 0.000 0.200 54 K C 0.518 177.118 176.600 -0.001 0.000 1.120 54 K CA 0.451 56.739 56.287 0.001 0.000 1.067 54 K CB 0.969 33.470 32.500 0.001 0.000 0.771 54 K HN 0.474 nan 8.250 nan 0.000 0.481 55 T N -1.129 113.424 114.554 -0.001 0.000 2.929 55 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 55 T C -2.131 172.567 174.700 -0.003 0.000 1.014 55 T CA -1.632 60.466 62.100 -0.003 0.000 1.051 55 T CB 1.661 70.526 68.868 -0.004 0.000 1.028 55 T HN -0.217 nan 8.240 nan 0.000 0.485 56 P HA 0.455 nan 4.420 nan 0.000 0.302 56 P C 0.669 177.967 177.300 -0.003 0.000 1.301 56 P CA -0.623 62.475 63.100 -0.003 0.000 0.745 56 P CB 0.075 31.772 31.700 -0.005 0.000 1.331 57 A N -0.871 121.947 122.820 -0.003 0.000 2.195 57 A HA 0.023 4.343 4.320 -0.000 0.000 0.210 57 A C 1.511 179.092 177.584 -0.004 0.000 1.165 57 A CA 1.172 53.207 52.037 -0.002 0.000 0.806 57 A CB -1.340 17.659 19.000 -0.001 0.000 0.847 57 A HN 0.603 nan 8.150 nan 0.000 0.482 58 T N -2.190 112.361 114.554 -0.005 0.000 3.188 58 T HA 0.534 4.884 4.350 -0.000 0.000 0.250 58 T C 0.207 174.902 174.700 -0.009 0.000 1.077 58 T CA -0.035 62.061 62.100 -0.007 0.000 0.967 58 T CB -0.589 68.275 68.868 -0.007 0.000 1.006 58 T HN 0.221 nan 8.240 nan 0.000 0.552 59 I N 0.333 120.898 120.570 -0.009 0.000 2.686 59 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 59 I C -0.755 175.356 176.117 -0.010 0.000 1.114 59 I CA -1.135 60.158 61.300 -0.012 0.000 1.038 59 I CB 2.922 40.914 38.000 -0.014 0.000 1.238 59 I HN -0.084 nan 8.210 nan 0.000 0.420 60 K N 4.694 125.087 120.400 -0.013 0.000 2.572 60 K HA 0.672 4.992 4.320 -0.000 0.000 0.244 60 K C -0.938 175.655 176.600 -0.012 0.000 0.965 60 K CA -0.444 55.837 56.287 -0.009 0.000 0.943 60 K CB 1.558 34.053 32.500 -0.007 0.000 1.154 60 K HN 0.741 nan 8.250 nan 0.000 0.447 61 A N 6.082 128.896 122.820 -0.009 0.000 2.347 61 A HA 0.418 4.738 4.320 -0.000 0.000 0.287 61 A C -0.271 177.312 177.584 -0.002 0.000 1.199 61 A CA -0.421 51.611 52.037 -0.009 0.000 0.851 61 A CB -0.169 18.829 19.000 -0.004 0.000 1.118 61 A HN 0.734 nan 8.150 nan 0.000 0.525 62 I N 2.180 122.748 120.570 -0.004 0.000 2.441 62 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 62 I C 0.437 176.563 176.117 0.016 0.000 0.994 62 I CA -0.517 60.786 61.300 0.005 0.000 1.144 62 I CB 1.968 39.969 38.000 0.001 0.000 1.314 62 I HN 0.613 nan 8.210 nan 0.000 0.445 63 R N 6.570 127.084 120.500 0.023 0.000 2.471 63 R HA 0.257 4.597 4.340 -0.000 0.000 0.292 63 R C -1.597 174.723 176.300 0.033 0.000 1.192 63 R CA -1.407 54.713 56.100 0.033 0.000 1.257 63 R CB 0.780 31.099 30.300 0.031 0.000 1.130 63 R HN 0.448 nan 8.270 nan 0.000 0.558 64 P HA -0.134 nan 4.420 nan 0.000 0.222 64 P C -0.020 177.303 177.300 0.038 0.000 1.147 64 P CA 1.114 64.233 63.100 0.032 0.000 0.790 64 P CB 0.411 32.123 31.700 0.021 0.000 0.780 65 M N 0.642 120.267 119.600 0.043 0.000 2.157 65 M HA 0.324 4.804 4.480 -0.000 0.000 0.354 65 M C 0.303 176.625 176.300 0.036 0.000 1.170 65 M CA -0.090 55.235 55.300 0.041 0.000 1.060 65 M CB 1.198 33.824 32.600 0.042 0.000 1.615 65 M HN -0.176 nan 8.290 nan 0.000 0.460 66 R N 2.316 122.838 120.500 0.036 0.000 2.512 66 R HA 0.247 4.587 4.340 -0.000 0.000 0.291 66 R C -1.139 175.180 176.300 0.033 0.000 1.097 66 R CA -0.392 55.728 56.100 0.033 0.000 0.940 66 R CB 1.119 31.439 30.300 0.033 0.000 1.198 66 R HN 0.695 nan 8.270 nan 0.000 0.429 67 D N 1.731 122.149 120.400 0.030 0.000 2.873 67 D HA -0.150 4.490 4.640 -0.000 0.000 0.228 67 D C 0.958 177.276 176.300 0.029 0.000 1.122 67 D CA 1.957 55.975 54.000 0.031 0.000 0.758 67 D CB -0.986 39.834 40.800 0.034 0.000 1.094 67 D HN 0.987 nan 8.370 nan 0.000 0.434 68 G N -2.459 106.356 108.800 0.025 0.000 2.347 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.247 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.247 68 G C 0.584 175.498 174.900 0.023 0.000 1.037 68 G CA 1.243 46.355 45.100 0.020 0.000 0.622 68 G HN 1.348 nan 8.290 nan 0.000 0.521 69 V N -1.142 118.790 119.914 0.030 0.000 3.345 69 V HA 0.780 4.900 4.120 -0.000 0.000 0.308 69 V C 1.158 177.281 176.094 0.048 0.000 1.168 69 V CA -1.482 60.841 62.300 0.038 0.000 1.024 69 V CB 1.375 33.222 31.823 0.039 0.000 1.211 69 V HN 0.345 nan 8.190 nan 0.000 0.461 70 I N 1.674 122.282 120.570 0.063 0.000 2.421 70 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 70 I C 1.357 177.522 176.117 0.080 0.000 1.089 70 I CA 0.395 61.741 61.300 0.077 0.000 1.354 70 I CB 1.098 39.172 38.000 0.123 0.000 1.413 70 I HN 0.887 nan 8.210 nan 0.000 0.513 71 A N 4.938 127.796 122.820 0.063 0.000 1.984 71 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 71 A C 0.792 178.416 177.584 0.067 0.000 1.173 71 A CA 0.830 52.902 52.037 0.058 0.000 0.673 71 A CB 0.076 19.102 19.000 0.044 0.000 0.830 71 A HN 0.683 nan 8.150 nan 0.000 0.453 72 D N -1.853 118.590 120.400 0.071 0.000 2.358 72 D HA 0.270 4.910 4.640 -0.000 0.000 0.253 72 D C 0.176 176.535 176.300 0.099 0.000 1.288 72 D CA -0.741 53.307 54.000 0.080 0.000 0.950 72 D CB 0.285 41.114 40.800 0.049 0.000 1.197 72 D HN 0.163 nan 8.370 nan 0.000 0.550 73 Y N 3.103 123.413 120.300 0.017 0.000 1.978 73 Y HA -0.368 4.182 4.550 -0.000 0.000 0.247 73 Y C 2.434 178.345 175.900 0.017 0.000 1.102 73 Y CA 3.483 61.594 58.100 0.018 0.000 1.069 73 Y CB -0.752 37.716 38.460 0.014 0.000 0.954 73 Y HN 0.461 nan 8.280 nan 0.000 0.488 74 T N -1.940 112.686 114.554 0.120 0.000 2.760 74 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 74 T C 1.861 176.509 174.700 -0.088 0.000 1.047 74 T CA 1.899 63.993 62.100 -0.011 0.000 1.139 74 T CB -1.434 67.500 68.868 0.110 0.000 0.855 74 T HN 0.247 nan 8.240 nan 0.000 0.471 75 V N 2.069 121.955 119.914 -0.047 0.000 2.323 75 V HA 0.014 4.134 4.120 -0.000 0.000 0.244 75 V C 3.247 179.295 176.094 -0.077 0.000 1.041 75 V CA 1.395 63.666 62.300 -0.048 0.000 1.025 75 V CB -1.476 30.338 31.823 -0.014 0.000 0.656 75 V HN 0.671 nan 8.190 nan 0.000 0.451 76 A N 0.493 123.259 122.820 -0.091 0.000 1.883 76 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 76 A C 2.189 179.693 177.584 -0.135 0.000 1.186 76 A CA 2.291 54.277 52.037 -0.085 0.000 0.624 76 A CB -0.692 18.258 19.000 -0.082 0.000 0.822 76 A HN 0.505 nan 8.150 nan 0.000 0.444 77 L N 0.033 121.081 121.223 -0.291 0.000 2.012 77 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 77 L C 2.235 179.025 176.870 -0.133 0.000 1.073 77 L CA 2.251 56.921 54.840 -0.283 0.000 0.748 77 L CB -0.862 40.909 42.059 -0.480 0.000 0.891 77 L HN 0.112 nan 8.230 nan 0.000 0.431 78 V N -0.192 119.651 119.914 -0.118 0.000 2.490 78 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 78 V C 2.617 178.661 176.094 -0.082 0.000 1.061 78 V CA 2.231 64.482 62.300 -0.081 0.000 1.064 78 V CB -0.529 31.244 31.823 -0.082 0.000 0.670 78 V HN 0.663 nan 8.190 nan 0.000 0.461 79 M N -0.851 118.701 119.600 -0.081 0.000 2.193 79 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 79 M C 2.077 178.386 176.300 0.014 0.000 1.071 79 M CA 1.634 56.872 55.300 -0.102 0.000 1.140 79 M CB -0.101 32.506 32.600 0.012 0.000 1.369 79 M HN 0.347 nan 8.290 nan 0.000 0.423 80 L N 0.940 122.213 121.223 0.083 0.000 2.079 80 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 80 L C 2.530 179.466 176.870 0.110 0.000 1.081 80 L CA 1.926 56.851 54.840 0.143 0.000 0.752 80 L CB -0.882 41.210 42.059 0.055 0.000 0.896 80 L HN 0.364 nan 8.230 nan 0.000 0.433 81 R N -1.928 118.597 120.500 0.041 0.000 2.062 81 R HA -0.233 4.107 4.340 -0.000 0.000 0.229 81 R C 2.420 178.736 176.300 0.028 0.000 1.128 81 R CA 1.669 57.787 56.100 0.029 0.000 0.960 81 R CB -0.756 29.548 30.300 0.008 0.000 0.855 81 R HN 0.445 nan 8.270 nan 0.000 0.432 82 Y N 0.860 121.074 120.300 -0.143 0.000 2.053 82 Y HA -0.272 4.278 4.550 -0.000 0.000 0.277 82 Y C 1.833 177.662 175.900 -0.118 0.000 1.159 82 Y CA 2.206 60.182 58.100 -0.207 0.000 1.125 82 Y CB -0.856 37.355 38.460 -0.415 0.000 0.969 82 Y HN 0.053 nan 8.280 nan 0.000 0.492 83 F N -0.191 119.755 119.950 -0.008 0.000 2.120 83 F HA -0.297 4.230 4.527 -0.000 0.000 0.300 83 F C 2.461 178.188 175.800 -0.121 0.000 1.095 83 F CA 1.345 59.286 58.000 -0.098 0.000 1.249 83 F CB -0.434 38.592 39.000 0.044 0.000 0.995 83 F HN 0.102 nan 8.300 nan 0.000 0.480 84 I N 0.060 120.700 120.570 0.117 0.000 2.179 84 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 84 I C 2.066 178.174 176.117 -0.016 0.000 1.088 84 I CA 1.579 62.910 61.300 0.052 0.000 1.357 84 I CB -0.579 37.453 38.000 0.053 0.000 1.051 84 I HN 0.215 nan 8.210 nan 0.000 0.409 85 N N 0.741 119.404 118.700 -0.061 0.000 2.025 85 N HA -0.272 4.468 4.740 -0.000 0.000 0.194 85 N C 1.901 177.328 175.510 -0.138 0.000 1.044 85 N CA 1.210 54.204 53.050 -0.092 0.000 0.851 85 N CB -0.151 38.276 38.487 -0.099 0.000 1.036 85 N HN 0.219 nan 8.380 nan 0.000 0.422 86 K N 0.936 121.174 120.400 -0.269 0.000 2.242 86 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 86 K C 1.716 178.240 176.600 -0.126 0.000 1.045 86 K CA 1.361 57.488 56.287 -0.267 0.000 0.930 86 K CB -0.023 32.205 32.500 -0.453 0.000 0.726 86 K HN 0.186 nan 8.250 nan 0.000 0.462 87 A N 0.909 123.678 122.820 -0.085 0.000 1.887 87 A HA -0.035 4.285 4.320 -0.000 0.000 0.212 87 A C 1.715 179.269 177.584 -0.049 0.000 1.198 87 A CA 0.915 52.920 52.037 -0.053 0.000 0.628 87 A CB -0.203 18.780 19.000 -0.028 0.000 0.847 87 A HN 0.245 nan 8.150 nan 0.000 0.449 88 K N -0.820 119.556 120.400 -0.040 0.000 2.520 88 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 88 K C 1.174 177.756 176.600 -0.031 0.000 1.045 88 K CA 0.628 56.899 56.287 -0.027 0.000 0.934 88 K CB -0.403 32.086 32.500 -0.018 0.000 0.766 88 K HN 0.774 nan 8.250 nan 0.000 0.483 89 G N 0.086 108.861 108.800 -0.043 0.000 2.189 89 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 89 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 89 G C 0.347 175.226 174.900 -0.035 0.000 0.975 89 G CA 0.221 45.298 45.100 -0.039 0.000 0.644 89 G HN 0.763 nan 8.290 nan 0.000 0.537 90 G N -1.521 107.256 108.800 -0.038 0.000 2.841 90 G HA2 0.377 4.337 3.960 -0.000 0.000 0.684 90 G HA3 0.377 4.337 3.960 -0.000 0.000 0.684 90 G C -0.105 174.778 174.900 -0.028 0.000 1.273 90 G CA 0.156 45.236 45.100 -0.033 0.000 0.811 90 G HN 1.842 nan 8.290 nan 0.000 0.631 91 M N 2.035 121.618 119.600 -0.029 0.000 2.252 91 M HA -0.085 4.395 4.480 -0.000 0.000 0.514 91 M C 0.705 176.985 176.300 -0.035 0.000 1.424 91 M CA 0.521 55.803 55.300 -0.030 0.000 0.728 91 M CB -0.397 32.184 32.600 -0.032 0.000 1.969 91 M HN 0.647 nan 8.290 nan 0.000 0.547 92 N N 4.581 123.262 118.700 -0.031 0.000 2.495 92 N HA 0.326 5.066 4.740 -0.000 0.000 0.294 92 N C 0.754 176.206 175.510 -0.096 0.000 1.276 92 N CA -0.507 52.522 53.050 -0.035 0.000 0.973 92 N CB 0.341 38.834 38.487 0.010 0.000 1.143 92 N HN 0.706 nan 8.380 nan 0.000 0.589 93 L N -0.673 120.451 121.223 -0.165 0.000 2.253 93 L HA 0.237 4.577 4.340 -0.000 0.000 0.205 93 L C -0.132 176.369 176.870 -0.614 0.000 1.078 93 L CA 0.793 55.374 54.840 -0.432 0.000 0.805 93 L CB 0.074 41.768 42.059 -0.608 0.000 0.963 93 L HN 0.274 nan 8.230 nan 0.000 0.459 94 F N 0.201 120.154 119.950 0.005 0.000 2.458 94 F HA 0.327 4.854 4.527 -0.000 0.000 0.336 94 F C 0.323 176.131 175.800 0.012 0.000 1.114 94 F CA -1.176 56.829 58.000 0.009 0.000 0.987 94 F CB 0.905 39.911 39.000 0.011 0.000 1.130 94 F HN -0.275 nan 8.300 nan 0.000 0.458 95 K N 4.920 125.431 120.400 0.185 0.000 2.451 95 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 95 K C -2.307 174.368 176.600 0.124 0.000 1.020 95 K CA -1.264 55.093 56.287 0.117 0.000 1.008 95 K CB 0.061 32.618 32.500 0.095 0.000 0.917 95 K HN 0.291 nan 8.250 nan 0.000 0.478 96 P HA 0.078 nan 4.420 nan 0.000 0.274 96 P C -0.820 176.538 177.300 0.097 0.000 1.256 96 P CA -0.244 62.908 63.100 0.087 0.000 0.795 96 P CB 0.751 32.491 31.700 0.067 0.000 1.038 97 R N 0.334 120.892 120.500 0.097 0.000 2.265 97 R HA 0.519 4.859 4.340 -0.000 0.000 0.319 97 R C -0.733 175.647 176.300 0.133 0.000 1.006 97 R CA -0.830 55.353 56.100 0.138 0.000 0.880 97 R CB 1.179 31.545 30.300 0.111 0.000 1.077 97 R HN 0.300 nan 8.270 nan 0.000 0.454 98 V N 3.971 123.997 119.914 0.186 0.000 2.540 98 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 98 V C -0.335 175.885 176.094 0.209 0.000 1.035 98 V CA -0.808 61.586 62.300 0.157 0.000 0.873 98 V CB 2.199 34.094 31.823 0.120 0.000 0.992 98 V HN 0.442 nan 8.190 nan 0.000 0.428 99 V N 6.505 126.500 119.914 0.134 0.000 2.313 99 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 99 V C -0.124 176.022 176.094 0.086 0.000 1.017 99 V CA -0.251 62.122 62.300 0.122 0.000 0.823 99 V CB 1.247 33.086 31.823 0.027 0.000 1.010 99 V HN 0.655 nan 8.190 nan 0.000 0.443 100 I N 4.044 124.668 120.570 0.090 0.000 2.336 100 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 100 I C 1.116 177.256 176.117 0.039 0.000 0.991 100 I CA -0.283 61.053 61.300 0.059 0.000 1.227 100 I CB 1.580 39.616 38.000 0.060 0.000 1.366 100 I HN 0.652 nan 8.210 nan 0.000 0.466 101 G N 5.973 114.785 108.800 0.020 0.000 2.378 101 G HA2 0.460 4.420 3.960 -0.000 0.000 0.255 101 G HA3 0.460 4.420 3.960 -0.000 0.000 0.255 101 G C -0.253 174.646 174.900 -0.002 0.000 1.270 101 G CA -0.209 44.892 45.100 0.002 0.000 0.876 101 G HN 0.543 nan 8.290 nan 0.000 0.521 102 V N 0.332 120.238 119.914 -0.015 0.000 3.001 102 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 102 V C -2.489 173.576 176.094 -0.049 0.000 1.099 102 V CA -2.770 59.517 62.300 -0.022 0.000 0.989 102 V CB 2.503 34.315 31.823 -0.018 0.000 1.040 102 V HN 0.625 nan 8.190 nan 0.000 0.434 103 P HA 0.380 nan 4.420 nan 0.000 0.274 103 P C 0.914 178.121 177.300 -0.156 0.000 1.237 103 P CA -0.226 62.829 63.100 -0.075 0.000 0.793 103 P CB 1.455 33.135 31.700 -0.035 0.000 0.977 104 I N 0.848 121.260 120.570 -0.264 0.000 2.202 104 I HA -0.093 4.077 4.170 -0.000 0.000 0.242 104 I C 1.935 177.707 176.117 -0.575 0.000 1.091 104 I CA 1.602 62.566 61.300 -0.559 0.000 1.368 104 I CB -1.100 36.309 38.000 -0.984 0.000 1.058 104 I HN 0.434 nan 8.210 nan 0.000 0.410 105 G N 2.570 111.161 108.800 -0.347 0.000 3.316 105 G HA2 0.345 4.305 3.960 -0.000 0.000 0.255 105 G HA3 0.345 4.305 3.960 -0.000 0.000 0.255 105 G C -0.203 174.708 174.900 0.019 0.000 0.880 105 G CA -0.102 44.990 45.100 -0.014 0.000 1.956 105 G HN 0.259 nan 8.290 nan 0.000 0.634 106 I N 1.533 122.083 120.570 -0.033 0.000 2.433 106 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 106 I C 0.712 176.836 176.117 0.012 0.000 1.001 106 I CA -0.818 60.479 61.300 -0.004 0.000 1.119 106 I CB 1.962 39.946 38.000 -0.027 0.000 1.289 106 I HN 0.250 nan 8.210 nan 0.000 0.438 107 T N 1.900 116.470 114.554 0.028 0.000 2.860 107 T HA 0.076 4.426 4.350 -0.000 0.000 0.299 107 T C 0.928 175.638 174.700 0.018 0.000 1.045 107 T CA -0.304 61.814 62.100 0.029 0.000 1.071 107 T CB 0.920 69.807 68.868 0.031 0.000 0.985 107 T HN 0.637 nan 8.240 nan 0.000 0.537 108 D N 0.803 121.213 120.400 0.017 0.000 2.228 108 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 108 D C 2.020 178.325 176.300 0.007 0.000 0.988 108 D CA 1.023 55.029 54.000 0.010 0.000 0.864 108 D CB 0.097 40.902 40.800 0.010 0.000 0.928 108 D HN 0.475 nan 8.370 nan 0.000 0.469 109 V N 1.032 120.952 119.914 0.010 0.000 2.302 109 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 109 V C 2.110 178.212 176.094 0.014 0.000 1.036 109 V CA 1.241 63.545 62.300 0.007 0.000 1.020 109 V CB -0.571 31.255 31.823 0.005 0.000 0.657 109 V HN 0.093 nan 8.190 nan 0.000 0.453 110 E N 0.099 120.312 120.200 0.021 0.000 2.331 110 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 110 E C 2.251 178.871 176.600 0.033 0.000 1.008 110 E CA 0.972 57.391 56.400 0.032 0.000 0.843 110 E CB -0.143 29.576 29.700 0.031 0.000 0.761 110 E HN 0.483 nan 8.360 nan 0.000 0.507 111 R N 0.834 121.346 120.500 0.021 0.000 2.052 111 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 111 R C 2.361 178.675 176.300 0.023 0.000 1.149 111 R CA 0.920 57.030 56.100 0.017 0.000 0.962 111 R CB 0.033 30.335 30.300 0.004 0.000 0.856 111 R HN -0.109 nan 8.270 nan 0.000 0.433 112 R N 1.054 121.563 120.500 0.016 0.000 2.159 112 R HA -0.031 4.309 4.340 -0.000 0.000 0.237 112 R C 1.741 178.066 176.300 0.042 0.000 1.131 112 R CA 1.764 57.872 56.100 0.015 0.000 0.982 112 R CB -0.771 29.528 30.300 -0.002 0.000 0.868 112 R HN 0.367 nan 8.270 nan 0.000 0.453 113 A N 0.780 123.634 122.820 0.056 0.000 1.851 113 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 113 A C 2.284 179.985 177.584 0.195 0.000 1.195 113 A CA 1.911 54.023 52.037 0.124 0.000 0.622 113 A CB -0.686 18.388 19.000 0.123 0.000 0.831 113 A HN 0.377 nan 8.150 nan 0.000 0.444 114 I N -0.534 120.108 120.570 0.120 0.000 2.493 114 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 114 I C 2.283 178.448 176.117 0.080 0.000 1.160 114 I CA 0.765 62.122 61.300 0.095 0.000 1.445 114 I CB -0.334 37.703 38.000 0.061 0.000 1.086 114 I HN 0.285 nan 8.210 nan 0.000 0.433 115 L N 0.304 121.565 121.223 0.064 0.000 2.109 115 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 115 L C 2.016 178.921 176.870 0.058 0.000 1.086 115 L CA 1.194 56.057 54.840 0.039 0.000 0.760 115 L CB -0.445 41.619 42.059 0.007 0.000 0.910 115 L HN 0.241 nan 8.230 nan 0.000 0.437 116 D N 0.041 120.498 120.400 0.096 0.000 2.194 116 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 116 D C 2.106 178.520 176.300 0.190 0.000 0.964 116 D CA 1.201 55.276 54.000 0.126 0.000 0.846 116 D CB 0.157 41.026 40.800 0.114 0.000 0.962 116 D HN 0.237 nan 8.370 nan 0.000 0.490 117 A N 0.424 123.377 122.820 0.221 0.000 2.168 117 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 117 A C 2.155 179.756 177.584 0.029 0.000 1.152 117 A CA 1.410 53.492 52.037 0.076 0.000 0.716 117 A CB -0.418 18.547 19.000 -0.057 0.000 0.794 117 A HN 0.271 nan 8.150 nan 0.000 0.465 118 G N -0.581 108.254 108.800 0.057 0.000 2.539 118 G HA2 0.115 4.075 3.960 -0.000 0.000 0.215 118 G HA3 0.115 4.075 3.960 -0.000 0.000 0.215 118 G C 1.412 176.340 174.900 0.048 0.000 1.141 118 G CA 0.568 45.697 45.100 0.049 0.000 0.806 118 G HN 0.408 nan 8.290 nan 0.000 0.533 119 L N -0.127 121.127 121.223 0.051 0.000 2.102 119 L HA 0.157 4.497 4.340 -0.000 0.000 0.202 119 L C 2.622 179.520 176.870 0.047 0.000 1.076 119 L CA 0.745 55.612 54.840 0.045 0.000 0.761 119 L CB -0.373 41.710 42.059 0.040 0.000 0.921 119 L HN 0.141 nan 8.230 nan 0.000 0.444 120 E N 0.648 120.885 120.200 0.061 0.000 2.204 120 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 120 E C 1.917 178.535 176.600 0.030 0.000 0.989 120 E CA 0.864 57.299 56.400 0.057 0.000 0.824 120 E CB -0.035 29.722 29.700 0.096 0.000 0.756 120 E HN 0.447 nan 8.360 nan 0.000 0.477 121 A N 0.597 123.430 122.820 0.021 0.000 2.261 121 A HA 0.223 4.543 4.320 -0.000 0.000 0.208 121 A C 1.139 178.738 177.584 0.024 0.000 1.223 121 A CA 0.701 52.746 52.037 0.013 0.000 0.833 121 A CB -0.470 18.538 19.000 0.013 0.000 0.830 121 A HN 0.242 nan 8.150 nan 0.000 0.483 122 G N -1.489 107.328 108.800 0.029 0.000 2.546 122 G HA2 0.294 4.254 3.960 -0.000 0.000 0.285 122 G HA3 0.294 4.254 3.960 -0.000 0.000 0.285 122 G C -0.124 174.800 174.900 0.041 0.000 1.105 122 G CA 0.170 45.288 45.100 0.030 0.000 1.189 122 G HN 1.745 nan 8.290 nan 0.000 0.534 123 A N 0.279 123.128 122.820 0.047 0.000 2.422 123 A HA 0.936 5.256 4.320 -0.000 0.000 0.302 123 A C 1.080 178.701 177.584 0.061 0.000 1.041 123 A CA 0.665 52.738 52.037 0.060 0.000 0.708 123 A CB 1.088 20.128 19.000 0.066 0.000 1.257 123 A HN 1.679 nan 8.150 nan 0.000 0.414 124 S N 1.512 117.257 115.700 0.075 0.000 2.345 124 S HA 0.072 4.542 4.470 -0.000 0.000 0.219 124 S C 0.738 175.374 174.600 0.060 0.000 1.031 124 S CA 1.228 59.471 58.200 0.073 0.000 0.984 124 S CB -0.155 63.100 63.200 0.091 0.000 0.874 124 S HN 0.658 nan 8.310 nan 0.000 0.451 125 K N 0.544 120.997 120.400 0.089 0.000 2.443 125 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 125 K C -2.111 174.551 176.600 0.104 0.000 0.933 125 K CA -0.554 55.773 56.287 0.068 0.000 0.792 125 K CB 2.365 34.970 32.500 0.175 0.000 1.185 125 K HN 0.075 nan 8.250 nan 0.000 0.425 126 V N 5.113 124.986 119.914 -0.068 0.000 2.483 126 V HA 0.502 4.622 4.120 -0.000 0.000 0.297 126 V C -0.996 175.000 176.094 -0.163 0.000 1.027 126 V CA -0.785 61.525 62.300 0.017 0.000 0.855 126 V CB 0.905 32.740 31.823 0.019 0.000 0.995 126 V HN 0.572 nan 8.190 nan 0.000 0.424 127 F N 4.308 124.266 119.950 0.013 0.000 2.470 127 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 127 F C 0.089 175.890 175.800 0.002 0.000 1.072 127 F CA -1.020 56.983 58.000 0.005 0.000 0.989 127 F CB 1.414 40.415 39.000 0.002 0.000 1.193 127 F HN 0.182 nan 8.300 nan 0.000 0.481 128 L N 3.041 124.357 121.223 0.155 0.000 2.334 128 L HA 0.670 5.009 4.340 -0.000 0.000 0.273 128 L C -0.925 175.988 176.870 0.071 0.000 1.013 128 L CA -0.836 54.053 54.840 0.081 0.000 0.816 128 L CB 2.367 44.445 42.059 0.032 0.000 1.278 128 L HN 0.590 nan 8.230 nan 0.000 0.431 129 I N 1.097 121.685 120.570 0.031 0.000 2.571 129 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 129 I C -0.762 175.336 176.117 -0.031 0.000 1.134 129 I CA -0.484 60.817 61.300 0.002 0.000 1.052 129 I CB 1.743 39.743 38.000 0.001 0.000 1.237 129 I HN 0.555 nan 8.210 nan 0.000 0.435 130 E N 5.546 125.711 120.200 -0.060 0.000 2.765 130 E HA -0.101 4.249 4.350 -0.000 0.000 0.256 130 E C 0.763 177.324 176.600 -0.066 0.000 0.935 130 E CA 0.527 56.871 56.400 -0.094 0.000 0.954 130 E CB 0.433 30.050 29.700 -0.139 0.000 0.908 130 E HN 0.584 nan 8.360 nan 0.000 0.500 131 E N 4.792 124.956 120.200 -0.059 0.000 2.070 131 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 131 E C -0.728 175.856 176.600 -0.026 0.000 1.004 131 E CA 1.383 57.761 56.400 -0.037 0.000 0.805 131 E CB -0.667 29.016 29.700 -0.029 0.000 0.744 131 E HN 0.548 nan 8.360 nan 0.000 0.451 132 P HA -0.142 nan 4.420 nan 0.000 0.226 132 P C 1.357 178.655 177.300 -0.002 0.000 1.153 132 P CA 1.006 64.108 63.100 0.003 0.000 0.777 132 P CB 0.097 31.806 31.700 0.015 0.000 0.794 133 M N 1.180 120.763 119.600 -0.028 0.000 2.098 133 M HA 0.028 4.508 4.480 -0.000 0.000 0.262 133 M C 2.204 178.482 176.300 -0.036 0.000 1.072 133 M CA 1.942 57.222 55.300 -0.032 0.000 1.133 133 M CB -1.494 31.080 32.600 -0.044 0.000 1.344 133 M HN -0.097 nan 8.290 nan 0.000 0.414 134 A N 0.028 122.822 122.820 -0.042 0.000 1.902 134 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 134 A C 2.409 179.965 177.584 -0.047 0.000 1.181 134 A CA 2.192 54.194 52.037 -0.058 0.000 0.623 134 A CB -1.559 17.404 19.000 -0.060 0.000 0.818 134 A HN 0.689 nan 8.150 nan 0.000 0.443 135 A N -0.113 122.697 122.820 -0.016 0.000 1.917 135 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 135 A C 2.504 180.122 177.584 0.056 0.000 1.182 135 A CA 2.445 54.495 52.037 0.022 0.000 0.633 135 A CB -1.018 18.008 19.000 0.044 0.000 0.819 135 A HN 1.079 nan 8.150 nan 0.000 0.448 136 A N -0.203 122.636 122.820 0.032 0.000 1.854 136 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 136 A C 2.141 179.693 177.584 -0.054 0.000 1.192 136 A CA 1.386 53.418 52.037 -0.007 0.000 0.611 136 A CB -0.600 18.379 19.000 -0.034 0.000 0.832 136 A HN 0.481 nan 8.150 nan 0.000 0.442 137 I N 0.088 120.621 120.570 -0.061 0.000 2.163 137 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 137 I C 2.348 178.410 176.117 -0.093 0.000 1.085 137 I CA 1.234 62.484 61.300 -0.084 0.000 1.347 137 I CB -0.672 37.272 38.000 -0.094 0.000 1.044 137 I HN 0.404 nan 8.210 nan 0.000 0.408 138 G N -0.434 108.310 108.800 -0.093 0.000 3.135 138 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.208 138 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.208 138 G C 0.879 175.758 174.900 -0.036 0.000 1.212 138 G CA 0.442 45.479 45.100 -0.106 0.000 0.928 138 G HN 0.388 nan 8.290 nan 0.000 0.500 139 S N -0.588 115.099 115.700 -0.022 0.000 2.911 139 S HA 0.110 4.580 4.470 -0.000 0.000 0.261 139 S C 0.685 175.257 174.600 -0.048 0.000 1.021 139 S CA -0.347 57.864 58.200 0.019 0.000 1.222 139 S CB 0.249 63.527 63.200 0.129 0.000 1.171 139 S HN 0.477 nan 8.310 nan 0.000 0.669 140 N N 1.138 119.797 118.700 -0.068 0.000 2.741 140 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 140 N C -0.637 174.809 175.510 -0.107 0.000 1.112 140 N CA 0.529 53.533 53.050 -0.076 0.000 0.750 140 N CB -1.552 36.903 38.487 -0.052 0.000 1.119 140 N HN 0.450 nan 8.380 nan 0.000 0.561 141 L N 0.172 121.304 121.223 -0.152 0.000 2.397 141 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 141 L C 0.920 177.715 176.870 -0.125 0.000 1.148 141 L CA -0.336 54.392 54.840 -0.187 0.000 0.825 141 L CB 0.451 42.341 42.059 -0.282 0.000 1.117 141 L HN 0.179 nan 8.230 nan 0.000 0.456 142 N N 1.970 120.607 118.700 -0.105 0.000 2.402 142 N HA 0.055 4.795 4.740 -0.000 0.000 0.259 142 N C 0.637 176.105 175.510 -0.071 0.000 1.167 142 N CA -0.083 52.922 53.050 -0.076 0.000 0.949 142 N CB 1.465 39.916 38.487 -0.061 0.000 1.212 142 N HN 0.527 nan 8.380 nan 0.000 0.493 143 V N 0.649 120.523 119.914 -0.065 0.000 3.506 143 V HA 0.156 4.276 4.120 -0.000 0.000 0.263 143 V C 1.343 177.414 176.094 -0.039 0.000 1.203 143 V CA 0.742 63.011 62.300 -0.053 0.000 1.133 143 V CB -0.165 31.626 31.823 -0.053 0.000 0.802 143 V HN 0.435 nan 8.190 nan 0.000 0.459 144 E N 0.850 121.026 120.200 -0.039 0.000 2.299 144 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 144 E C 0.917 177.502 176.600 -0.026 0.000 0.998 144 E CA 0.076 56.457 56.400 -0.031 0.000 0.851 144 E CB 0.326 30.007 29.700 -0.031 0.000 0.795 144 E HN 0.745 nan 8.360 nan 0.000 0.492 145 E N 2.077 122.259 120.200 -0.030 0.000 2.390 145 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 145 E C -2.221 174.366 176.600 -0.022 0.000 1.076 145 E CA -1.932 54.452 56.400 -0.026 0.000 0.905 145 E CB 0.795 30.476 29.700 -0.032 0.000 0.984 145 E HN -0.113 nan 8.360 nan 0.000 0.427 146 P HA 0.159 nan 4.420 nan 0.000 0.225 146 P C -1.444 175.848 177.300 -0.013 0.000 1.830 146 P CA -0.158 62.935 63.100 -0.012 0.000 1.051 146 P CB 0.159 31.854 31.700 -0.009 0.000 1.929 147 S N 0.411 116.101 115.700 -0.016 0.000 2.592 147 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 147 S C 0.260 174.849 174.600 -0.018 0.000 1.169 147 S CA -0.613 57.576 58.200 -0.017 0.000 0.958 147 S CB 1.464 64.650 63.200 -0.024 0.000 1.095 147 S HN 0.409 nan 8.310 nan 0.000 0.471 148 G N 2.398 111.192 108.800 -0.010 0.000 2.287 148 G HA2 0.212 4.172 3.960 -0.000 0.000 0.235 148 G HA3 0.212 4.172 3.960 -0.000 0.000 0.235 148 G C -0.360 174.531 174.900 -0.015 0.000 1.258 148 G CA 0.024 45.120 45.100 -0.006 0.000 0.884 148 G HN 0.588 nan 8.290 nan 0.000 0.518 149 N N 1.348 120.042 118.700 -0.011 0.000 2.607 149 N HA 0.143 4.883 4.740 -0.000 0.000 0.271 149 N C -0.657 174.861 175.510 0.013 0.000 1.142 149 N CA -0.431 52.604 53.050 -0.025 0.000 0.810 149 N CB 1.572 40.023 38.487 -0.061 0.000 1.306 149 N HN 0.608 nan 8.380 nan 0.000 0.536 150 M N 2.446 122.069 119.600 0.038 0.000 2.162 150 M HA 0.367 4.847 4.480 -0.000 0.000 0.356 150 M C -1.098 175.273 176.300 0.118 0.000 1.303 150 M CA -0.129 55.212 55.300 0.069 0.000 1.116 150 M CB 0.640 33.278 32.600 0.063 0.000 1.632 150 M HN -0.010 nan 8.290 nan 0.000 0.469 151 V N 5.721 125.706 119.914 0.118 0.000 2.555 151 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 151 V C -0.862 175.294 176.094 0.103 0.000 1.038 151 V CA -0.731 61.662 62.300 0.154 0.000 0.887 151 V CB 2.082 33.989 31.823 0.140 0.000 0.991 151 V HN 0.673 nan 8.190 nan 0.000 0.434 152 V N 3.143 123.104 119.914 0.077 0.000 2.357 152 V HA 0.354 4.474 4.120 -0.000 0.000 0.281 152 V C -0.706 175.396 176.094 0.013 0.000 1.015 152 V CA -0.540 61.785 62.300 0.041 0.000 0.827 152 V CB 1.386 33.223 31.823 0.022 0.000 1.018 152 V HN 0.948 nan 8.190 nan 0.000 0.432 153 D N 4.452 124.866 120.400 0.024 0.000 2.373 153 D HA 0.538 5.178 4.640 -0.000 0.000 0.227 153 D C -0.434 175.869 176.300 0.006 0.000 1.091 153 D CA -0.163 53.841 54.000 0.007 0.000 0.840 153 D CB 0.943 41.752 40.800 0.015 0.000 1.060 153 D HN 0.507 nan 8.370 nan 0.000 0.502 154 I N 4.050 124.616 120.570 -0.007 0.000 2.388 154 I HA 0.408 4.578 4.170 -0.000 0.000 0.281 154 I C 1.066 177.179 176.117 -0.006 0.000 1.046 154 I CA -0.565 60.733 61.300 -0.002 0.000 1.187 154 I CB 1.479 39.475 38.000 -0.007 0.000 1.351 154 I HN 0.390 nan 8.210 nan 0.000 0.472 155 G N 3.096 111.896 108.800 0.000 0.000 2.606 155 G HA2 0.399 4.359 3.960 -0.000 0.000 0.262 155 G HA3 0.399 4.359 3.960 -0.000 0.000 0.262 155 G C 0.998 175.899 174.900 0.002 0.000 1.394 155 G CA 0.005 45.103 45.100 -0.002 0.000 1.044 155 G HN 0.591 nan 8.290 nan 0.000 0.553 156 G N -1.084 107.717 108.800 0.003 0.000 2.421 156 G HA2 0.217 4.177 3.960 -0.000 0.000 0.217 156 G HA3 0.217 4.177 3.960 -0.000 0.000 0.217 156 G C 1.356 176.264 174.900 0.013 0.000 1.143 156 G CA 1.523 46.627 45.100 0.007 0.000 0.784 156 G HN 0.912 nan 8.290 nan 0.000 0.541 157 G N -0.667 108.142 108.800 0.014 0.000 2.727 157 G HA2 0.340 4.299 3.960 -0.000 0.000 0.203 157 G HA3 0.340 4.299 3.960 -0.000 0.000 0.203 157 G C 0.668 175.582 174.900 0.024 0.000 1.117 157 G CA 1.098 46.210 45.100 0.020 0.000 0.817 157 G HN 0.681 nan 8.290 nan 0.000 0.553 158 T N -2.035 112.533 114.554 0.023 0.000 2.900 158 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 158 T C -1.114 173.605 174.700 0.031 0.000 1.044 158 T CA -0.514 61.604 62.100 0.031 0.000 0.995 158 T CB 2.262 71.150 68.868 0.033 0.000 1.072 158 T HN -0.133 nan 8.240 nan 0.000 0.473 159 T N 3.010 117.589 114.554 0.042 0.000 2.770 159 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 159 T C -0.608 174.133 174.700 0.067 0.000 0.997 159 T CA -0.650 61.476 62.100 0.043 0.000 0.949 159 T CB 0.499 69.391 68.868 0.039 0.000 0.941 159 T HN 0.629 nan 8.240 nan 0.000 0.457 160 E N 2.571 122.809 120.200 0.064 0.000 2.176 160 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 160 E C -0.966 175.690 176.600 0.094 0.000 0.893 160 E CA -0.820 55.636 56.400 0.092 0.000 0.761 160 E CB 2.497 32.230 29.700 0.055 0.000 1.133 160 E HN 0.244 nan 8.360 nan 0.000 0.409 161 V N 1.649 121.643 119.914 0.135 0.000 2.495 161 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 161 V C -0.279 175.916 176.094 0.169 0.000 1.031 161 V CA -0.579 61.793 62.300 0.120 0.000 0.871 161 V CB 1.445 33.327 31.823 0.098 0.000 0.988 161 V HN 0.815 nan 8.190 nan 0.000 0.432 162 A N 4.129 127.030 122.820 0.135 0.000 2.475 162 A HA 0.889 5.209 4.320 -0.000 0.000 0.301 162 A C -1.248 176.402 177.584 0.110 0.000 1.059 162 A CA -0.580 51.548 52.037 0.151 0.000 0.710 162 A CB 2.166 21.228 19.000 0.103 0.000 1.288 162 A HN 0.624 nan 8.150 nan 0.000 0.408 163 V N 3.148 123.130 119.914 0.113 0.000 2.350 163 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 163 V C -0.401 175.732 176.094 0.063 0.000 1.014 163 V CA -0.046 62.299 62.300 0.075 0.000 0.831 163 V CB 0.721 32.584 31.823 0.068 0.000 1.000 163 V HN 0.688 nan 8.190 nan 0.000 0.433 164 I N 3.742 124.334 120.570 0.037 0.000 2.437 164 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 164 I C 0.164 176.285 176.117 0.006 0.000 0.984 164 I CA -0.081 61.231 61.300 0.019 0.000 1.214 164 I CB 1.946 39.947 38.000 0.001 0.000 1.365 164 I HN 0.630 nan 8.210 nan 0.000 0.469 165 S N 5.763 121.467 115.700 0.006 0.000 2.548 165 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 165 S C -0.513 174.086 174.600 -0.002 0.000 1.150 165 S CA -0.596 57.604 58.200 -0.001 0.000 0.907 165 S CB 0.801 64.004 63.200 0.006 0.000 1.108 165 S HN 0.645 nan 8.310 nan 0.000 0.459 166 L N 3.154 124.372 121.223 -0.008 0.000 3.713 166 L HA -0.203 4.137 4.340 -0.000 0.000 0.499 166 L C 1.281 178.146 176.870 -0.009 0.000 1.281 166 L CA 0.540 55.376 54.840 -0.008 0.000 0.796 166 L CB -1.894 40.164 42.059 -0.002 0.000 1.535 166 L HN 1.406 nan 8.230 nan 0.000 0.851 167 G N -0.300 108.491 108.800 -0.016 0.000 2.212 167 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 167 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 167 G C 0.266 175.158 174.900 -0.013 0.000 1.002 167 G CA 0.925 46.014 45.100 -0.018 0.000 0.729 167 G HN 1.373 nan 8.290 nan 0.000 0.517 168 S N -1.783 113.913 115.700 -0.006 0.000 2.588 168 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 168 S C -0.475 174.131 174.600 0.010 0.000 1.157 168 S CA -1.082 57.117 58.200 -0.002 0.000 0.824 168 S CB 1.636 64.839 63.200 0.005 0.000 1.126 168 S HN 0.637 nan 8.310 nan 0.000 0.464 169 I N 2.259 122.837 120.570 0.013 0.000 2.471 169 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 169 I C 0.863 177.039 176.117 0.100 0.000 1.079 169 I CA -0.434 60.895 61.300 0.049 0.000 1.398 169 I CB 1.041 39.048 38.000 0.012 0.000 1.403 169 I HN 0.554 nan 8.210 nan 0.000 0.530 170 V N 4.077 124.056 119.914 0.108 0.000 2.426 170 V HA 0.003 4.123 4.120 -0.000 0.000 0.242 170 V C 0.824 177.008 176.094 0.150 0.000 1.036 170 V CA 1.388 63.751 62.300 0.104 0.000 1.044 170 V CB -0.028 31.833 31.823 0.064 0.000 0.688 170 V HN 0.934 nan 8.190 nan 0.000 0.462 171 T N -1.535 113.126 114.554 0.178 0.000 2.868 171 T HA 0.617 4.967 4.350 -0.000 0.000 0.306 171 T C -1.389 173.475 174.700 0.272 0.000 1.224 171 T CA -0.711 61.481 62.100 0.153 0.000 1.012 171 T CB 2.837 71.723 68.868 0.030 0.000 1.221 171 T HN 0.550 nan 8.240 nan 0.000 0.499 172 W N -0.510 120.795 121.300 0.009 0.000 2.881 172 W HA 0.778 5.438 4.660 -0.000 0.000 0.380 172 W C -2.026 174.499 176.519 0.010 0.000 1.170 172 W CA -0.814 56.537 57.345 0.010 0.000 1.171 172 W CB 0.663 30.129 29.460 0.011 0.000 1.464 172 W HN 0.769 nan 8.180 nan 0.000 0.574 173 E N 0.786 121.149 120.200 0.271 0.000 2.352 173 E HA 0.377 4.727 4.350 -0.000 0.000 0.280 173 E C -1.679 175.160 176.600 0.397 0.000 0.930 173 E CA -0.477 55.982 56.400 0.099 0.000 0.765 173 E CB 2.418 32.114 29.700 -0.007 0.000 1.219 173 E HN 0.390 nan 8.360 nan 0.000 0.434 174 S N 3.464 119.391 115.700 0.379 0.000 2.620 174 S HA 0.454 4.924 4.470 -0.000 0.000 0.244 174 S C -0.313 174.395 174.600 0.181 0.000 1.192 174 S CA -0.715 57.667 58.200 0.303 0.000 1.148 174 S CB -0.456 62.957 63.200 0.355 0.000 1.106 174 S HN 0.474 nan 8.310 nan 0.000 0.474 175 I N 1.493 122.132 120.570 0.114 0.000 2.677 175 I HA 0.630 4.800 4.170 -0.000 0.000 0.305 175 I C 0.234 176.391 176.117 0.067 0.000 0.988 175 I CA -1.025 60.321 61.300 0.077 0.000 1.260 175 I CB 0.912 38.944 38.000 0.053 0.000 1.410 175 I HN 0.435 nan 8.210 nan 0.000 0.523 176 R N 5.430 125.963 120.500 0.055 0.000 4.017 176 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 176 R C -1.022 175.300 176.300 0.037 0.000 1.516 176 R CA -0.148 55.980 56.100 0.046 0.000 1.519 176 R CB -0.184 30.143 30.300 0.044 0.000 1.422 176 R HN 0.647 nan 8.270 nan 0.000 0.719 177 I N 0.778 121.369 120.570 0.035 0.000 2.590 177 I HA 0.366 4.536 4.170 -0.000 0.000 0.283 177 I C -0.467 175.666 176.117 0.026 0.000 1.154 177 I CA -0.343 60.975 61.300 0.029 0.000 1.067 177 I CB 1.770 39.787 38.000 0.028 0.000 1.243 177 I HN 0.439 nan 8.210 nan 0.000 0.451 178 A N 4.303 127.136 122.820 0.022 0.000 3.865 178 A HA 0.704 5.024 4.320 -0.000 0.000 0.150 178 A C 1.281 178.874 177.584 0.014 0.000 0.996 178 A CA 0.447 52.494 52.037 0.018 0.000 1.746 178 A CB -0.708 18.302 19.000 0.017 0.000 2.443 178 A HN 0.597 nan 8.150 nan 0.000 1.021 179 G N 0.251 109.058 108.800 0.011 0.000 2.476 179 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 179 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 179 G C 0.722 175.630 174.900 0.014 0.000 1.164 179 G CA 1.862 46.968 45.100 0.010 0.000 0.768 179 G HN 0.566 nan 8.290 nan 0.000 0.560 180 D N 0.633 121.043 120.400 0.016 0.000 2.183 180 D HA -0.021 4.619 4.640 -0.000 0.000 0.203 180 D C 2.328 178.641 176.300 0.022 0.000 0.969 180 D CA 0.860 54.871 54.000 0.019 0.000 0.842 180 D CB -0.248 40.564 40.800 0.021 0.000 0.957 180 D HN 0.308 nan 8.370 nan 0.000 0.484 181 E N -0.163 120.050 120.200 0.022 0.000 2.347 181 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 181 E C 1.997 178.611 176.600 0.023 0.000 1.008 181 E CA 0.445 56.859 56.400 0.024 0.000 0.852 181 E CB -0.030 29.684 29.700 0.024 0.000 0.783 181 E HN 0.341 nan 8.360 nan 0.000 0.505 182 M N -0.052 119.560 119.600 0.020 0.000 2.216 182 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 182 M C 1.228 177.542 176.300 0.024 0.000 1.080 182 M CA 0.906 56.217 55.300 0.018 0.000 1.153 182 M CB -0.066 32.541 32.600 0.012 0.000 1.356 182 M HN -0.044 nan 8.290 nan 0.000 0.432 183 D N 1.007 121.421 120.400 0.024 0.000 2.116 183 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 183 D C 1.740 178.063 176.300 0.039 0.000 0.998 183 D CA 1.567 55.585 54.000 0.029 0.000 0.836 183 D CB -0.494 40.321 40.800 0.025 0.000 0.951 183 D HN 0.489 nan 8.370 nan 0.000 0.449 184 E N 0.695 120.917 120.200 0.037 0.000 2.085 184 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 184 E C 1.996 178.631 176.600 0.057 0.000 0.994 184 E CA 1.306 57.732 56.400 0.043 0.000 0.801 184 E CB -0.088 29.633 29.700 0.036 0.000 0.743 184 E HN 0.185 nan 8.360 nan 0.000 0.453 185 A N 1.334 124.187 122.820 0.055 0.000 1.883 185 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 185 A C 2.240 179.892 177.584 0.113 0.000 1.186 185 A CA 1.677 53.756 52.037 0.070 0.000 0.624 185 A CB -0.725 18.302 19.000 0.044 0.000 0.822 185 A HN 0.377 nan 8.150 nan 0.000 0.444 186 I N -0.891 119.735 120.570 0.094 0.000 2.179 186 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 186 I C 2.416 178.634 176.117 0.168 0.000 1.088 186 I CA 1.206 62.587 61.300 0.134 0.000 1.357 186 I CB -0.401 37.646 38.000 0.077 0.000 1.051 186 I HN 0.174 nan 8.210 nan 0.000 0.409 187 V N 0.615 120.591 119.914 0.104 0.000 2.287 187 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 187 V C 2.516 178.661 176.094 0.086 0.000 1.053 187 V CA 2.404 64.752 62.300 0.081 0.000 1.027 187 V CB -0.615 31.240 31.823 0.053 0.000 0.646 187 V HN 0.565 nan 8.190 nan 0.000 0.447 188 Q N -1.506 118.349 119.800 0.092 0.000 2.291 188 Q HA -0.245 4.094 4.340 -0.000 0.000 0.205 188 Q C 2.133 178.198 176.000 0.108 0.000 0.970 188 Q CA 1.752 57.603 55.803 0.081 0.000 0.876 188 Q CB -0.243 28.538 28.738 0.072 0.000 0.935 188 Q HN 0.789 nan 8.270 nan 0.000 0.455 189 Y N 0.337 120.666 120.300 0.048 0.000 2.163 189 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 189 Y C 1.860 177.826 175.900 0.110 0.000 1.136 189 Y CA 1.576 59.715 58.100 0.065 0.000 1.147 189 Y CB -0.312 38.189 38.460 0.068 0.000 0.987 189 Y HN -0.021 nan 8.280 nan 0.000 0.509 190 V N 1.537 121.446 119.914 -0.009 0.000 2.358 190 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 190 V C 2.546 178.629 176.094 -0.018 0.000 1.047 190 V CA 2.204 64.491 62.300 -0.022 0.000 1.035 190 V CB -0.928 30.920 31.823 0.041 0.000 0.658 190 V HN 0.377 nan 8.190 nan 0.000 0.452 191 R N 0.776 121.272 120.500 -0.007 0.000 2.075 191 R HA -0.258 4.082 4.340 -0.000 0.000 0.230 191 R C 2.378 178.656 176.300 -0.037 0.000 1.140 191 R CA 2.349 58.445 56.100 -0.007 0.000 0.928 191 R CB -0.424 29.880 30.300 0.007 0.000 0.834 191 R HN 0.492 nan 8.270 nan 0.000 0.429 192 E N -0.435 119.734 120.200 -0.053 0.000 2.110 192 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 192 E C 1.531 178.047 176.600 -0.140 0.000 0.988 192 E CA 2.159 58.517 56.400 -0.069 0.000 0.804 192 E CB -0.112 29.568 29.700 -0.033 0.000 0.745 192 E HN 0.399 nan 8.360 nan 0.000 0.458 193 T N -1.397 112.996 114.554 -0.267 0.000 2.983 193 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 193 T C 0.590 175.021 174.700 -0.447 0.000 1.037 193 T CA 0.698 62.547 62.100 -0.418 0.000 1.142 193 T CB -0.184 68.227 68.868 -0.762 0.000 0.876 193 T HN 0.197 nan 8.240 nan 0.000 0.455 194 Y N 0.960 121.116 120.300 -0.240 0.000 2.485 194 Y HA 0.352 4.902 4.550 -0.000 0.000 0.260 194 Y C 0.475 176.317 175.900 -0.097 0.000 1.173 194 Y CA -0.559 57.454 58.100 -0.145 0.000 1.252 194 Y CB 0.354 38.732 38.460 -0.136 0.000 1.123 194 Y HN -0.156 nan 8.280 nan 0.000 0.524 195 R N 0.395 120.901 120.500 0.010 0.000 3.225 195 R HA -0.149 4.191 4.340 -0.000 0.000 0.245 195 R C -1.375 174.942 176.300 0.028 0.000 0.928 195 R CA 0.320 56.422 56.100 0.004 0.000 0.632 195 R CB -2.423 27.872 30.300 -0.009 0.000 1.038 195 R HN 0.083 nan 8.270 nan 0.000 0.461 196 V N -0.089 119.846 119.914 0.035 0.000 2.686 196 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 196 V C 0.148 176.249 176.094 0.012 0.000 1.065 196 V CA -0.755 61.558 62.300 0.022 0.000 0.894 196 V CB 2.243 34.077 31.823 0.019 0.000 1.004 196 V HN 0.423 nan 8.190 nan 0.000 0.424 197 A N 6.403 129.227 122.820 0.007 0.000 2.289 197 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 197 A C -0.300 177.287 177.584 0.005 0.000 1.208 197 A CA -0.289 51.752 52.037 0.008 0.000 0.845 197 A CB 0.165 19.170 19.000 0.007 0.000 1.125 197 A HN 0.957 nan 8.150 nan 0.000 0.517 198 I N -0.051 120.525 120.570 0.009 0.000 3.023 198 I HA 0.902 5.072 4.170 -0.000 0.000 0.312 198 I C 0.493 176.617 176.117 0.011 0.000 1.056 198 I CA -1.195 60.109 61.300 0.006 0.000 1.033 198 I CB 1.929 39.932 38.000 0.006 0.000 1.233 198 I HN 0.535 nan 8.210 nan 0.000 0.462 199 G N 0.661 109.467 108.800 0.009 0.000 2.476 199 G HA2 0.194 4.154 3.960 -0.000 0.000 0.286 199 G HA3 0.194 4.154 3.960 -0.000 0.000 0.286 199 G C 0.326 175.235 174.900 0.016 0.000 1.177 199 G CA -0.393 44.714 45.100 0.011 0.000 0.870 199 G HN 0.940 nan 8.290 nan 0.000 0.528 200 E N 0.401 120.611 120.200 0.016 0.000 2.171 200 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 200 E C 2.166 178.776 176.600 0.017 0.000 0.997 200 E CA 0.945 57.357 56.400 0.019 0.000 0.810 200 E CB 0.032 29.743 29.700 0.018 0.000 0.738 200 E HN 0.513 nan 8.360 nan 0.000 0.467 201 R N -0.715 119.793 120.500 0.014 0.000 2.161 201 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 201 R C 2.181 178.488 176.300 0.011 0.000 1.055 201 R CA 1.258 57.366 56.100 0.012 0.000 0.996 201 R CB 0.024 30.331 30.300 0.010 0.000 0.901 201 R HN 0.147 nan 8.270 nan 0.000 0.456 202 T N 0.785 115.345 114.554 0.010 0.000 2.904 202 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 202 T C 1.850 176.558 174.700 0.012 0.000 1.059 202 T CA 1.089 63.194 62.100 0.007 0.000 1.137 202 T CB 0.033 68.903 68.868 0.003 0.000 0.879 202 T HN 0.281 nan 8.240 nan 0.000 0.467 203 A N 1.578 124.409 122.820 0.019 0.000 1.873 203 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 203 A C 2.223 179.820 177.584 0.021 0.000 1.186 203 A CA 1.507 53.560 52.037 0.027 0.000 0.616 203 A CB -0.571 18.450 19.000 0.035 0.000 0.823 203 A HN 0.510 nan 8.150 nan 0.000 0.442 204 E N -0.386 119.824 120.200 0.017 0.000 2.097 204 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 204 E C 2.294 178.900 176.600 0.010 0.000 1.000 204 E CA 1.472 57.880 56.400 0.014 0.000 0.804 204 E CB -0.141 29.567 29.700 0.013 0.000 0.740 204 E HN 0.590 nan 8.360 nan 0.000 0.454 205 R N 0.090 120.595 120.500 0.009 0.000 2.081 205 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 205 R C 2.303 178.607 176.300 0.006 0.000 1.131 205 R CA 1.568 57.672 56.100 0.006 0.000 0.960 205 R CB -0.167 30.136 30.300 0.005 0.000 0.856 205 R HN 0.067 nan 8.270 nan 0.000 0.436 206 V N 1.508 121.427 119.914 0.009 0.000 2.295 206 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 206 V C 2.456 178.555 176.094 0.008 0.000 1.049 206 V CA 2.179 64.485 62.300 0.010 0.000 1.024 206 V CB -0.616 31.218 31.823 0.019 0.000 0.648 206 V HN 0.423 nan 8.190 nan 0.000 0.447 207 K N -0.103 120.303 120.400 0.009 0.000 2.103 207 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 207 K C 2.011 178.613 176.600 0.003 0.000 1.048 207 K CA 1.836 58.127 56.287 0.006 0.000 0.930 207 K CB -0.193 32.312 32.500 0.008 0.000 0.716 207 K HN 0.456 nan 8.250 nan 0.000 0.444 208 I N 0.342 120.914 120.570 0.003 0.000 2.584 208 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 208 I C 1.837 177.954 176.117 0.001 0.000 1.145 208 I CA 0.860 62.161 61.300 0.001 0.000 1.462 208 I CB -0.004 37.997 38.000 0.002 0.000 1.102 208 I HN 0.210 nan 8.210 nan 0.000 0.433 209 E N 1.005 121.206 120.200 0.002 0.000 2.170 209 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 209 E C 1.420 178.021 176.600 0.001 0.000 0.981 209 E CA 1.038 57.439 56.400 0.001 0.000 0.830 209 E CB 0.332 30.033 29.700 0.001 0.000 0.775 209 E HN 0.580 nan 8.360 nan 0.000 0.470 210 I N -3.768 116.802 120.570 0.001 0.000 4.050 210 I HA 0.357 4.527 4.170 -0.000 0.000 0.328 210 I C 0.548 176.665 176.117 -0.001 0.000 1.439 210 I CA -0.665 60.636 61.300 0.001 0.000 1.099 210 I CB 0.679 38.679 38.000 0.001 0.000 1.469 210 I HN -0.211 nan 8.210 nan 0.000 0.572 211 G N 3.644 112.443 108.800 -0.001 0.000 2.335 211 G HA2 0.314 4.274 3.960 -0.000 0.000 0.268 211 G HA3 0.314 4.274 3.960 -0.000 0.000 0.268 211 G C -0.355 174.546 174.900 0.002 0.000 1.228 211 G CA -0.082 45.016 45.100 -0.003 0.000 0.968 211 G HN 0.665 nan 8.290 nan 0.000 0.459 212 N N 0.137 118.839 118.700 0.003 0.000 2.525 212 N HA 0.393 5.133 4.740 -0.000 0.000 0.270 212 N C -0.129 175.397 175.510 0.026 0.000 1.321 212 N CA -0.520 52.543 53.050 0.021 0.000 0.797 212 N CB 1.936 40.437 38.487 0.023 0.000 1.529 212 N HN 0.594 nan 8.380 nan 0.000 0.491 213 V N -4.255 115.698 119.914 0.066 0.000 3.372 213 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 213 V C -0.697 175.497 176.094 0.166 0.000 1.530 213 V CA -0.262 62.086 62.300 0.080 0.000 1.080 213 V CB -0.585 31.281 31.823 0.073 0.000 0.929 213 V HN 0.453 nan 8.190 nan 0.000 0.455 214 F N 3.792 123.731 119.950 -0.019 0.000 2.536 214 F HA 0.801 5.328 4.527 -0.000 0.000 0.322 214 F C -2.698 173.094 175.800 -0.014 0.000 1.144 214 F CA -2.663 55.328 58.000 -0.015 0.000 0.924 214 F CB 2.861 41.853 39.000 -0.013 0.000 1.181 214 F HN -0.103 nan 8.300 nan 0.000 0.438 215 P HA 0.136 nan 4.420 nan 0.000 0.264 215 P C -1.017 176.162 177.300 -0.202 0.000 1.229 215 P CA 0.420 63.341 63.100 -0.297 0.000 0.780 215 P CB 0.714 32.211 31.700 -0.337 0.000 0.808 216 S N 1.817 117.478 115.700 -0.065 0.000 2.537 216 S HA 0.268 4.738 4.470 -0.000 0.000 0.271 216 S C 0.921 175.520 174.600 -0.003 0.000 1.148 216 S CA -0.884 57.311 58.200 -0.008 0.000 0.868 216 S CB 2.047 65.287 63.200 0.067 0.000 1.115 216 S HN 0.281 nan 8.310 nan 0.000 0.461 217 K N 1.371 121.772 120.400 0.002 0.000 2.032 217 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 217 K C 1.715 178.319 176.600 0.007 0.000 1.054 217 K CA 2.485 58.773 56.287 0.002 0.000 0.941 217 K CB -0.454 32.049 32.500 0.005 0.000 0.720 217 K HN 0.784 nan 8.250 nan 0.000 0.449 218 E N -0.124 120.085 120.200 0.015 0.000 2.065 218 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 218 E C 1.968 178.576 176.600 0.013 0.000 1.016 218 E CA 1.671 58.080 56.400 0.015 0.000 0.818 218 E CB -0.140 29.573 29.700 0.022 0.000 0.749 218 E HN 0.369 nan 8.360 nan 0.000 0.453 219 N N 0.933 119.643 118.700 0.017 0.000 2.062 219 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 219 N C 1.369 176.880 175.510 0.002 0.000 1.042 219 N CA 1.165 54.222 53.050 0.012 0.000 0.845 219 N CB -0.453 38.045 38.487 0.019 0.000 1.024 219 N HN 0.153 nan 8.380 nan 0.000 0.424 220 D N 1.276 121.673 120.400 -0.006 0.000 2.228 220 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 220 D C 1.272 177.571 176.300 -0.001 0.000 0.988 220 D CA 0.820 54.815 54.000 -0.010 0.000 0.864 220 D CB -0.067 40.723 40.800 -0.017 0.000 0.928 220 D HN 0.461 nan 8.370 nan 0.000 0.469 221 E N 0.423 120.624 120.200 0.002 0.000 2.358 221 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 221 E C 1.045 177.648 176.600 0.005 0.000 1.010 221 E CA -0.045 56.357 56.400 0.004 0.000 0.856 221 E CB 0.237 29.939 29.700 0.005 0.000 0.795 221 E HN 0.377 nan 8.360 nan 0.000 0.504 222 L N 2.567 123.793 121.223 0.005 0.000 2.514 222 L HA -0.033 4.307 4.340 -0.000 0.000 0.280 222 L C 0.646 177.519 176.870 0.006 0.000 1.223 222 L CA 0.701 55.544 54.840 0.005 0.000 0.864 222 L CB -0.074 41.988 42.059 0.004 0.000 1.118 222 L HN 0.106 nan 8.230 nan 0.000 0.494 223 E N 1.242 121.445 120.200 0.004 0.000 2.363 223 E HA 0.632 4.982 4.350 -0.000 0.000 0.281 223 E C -1.152 175.447 176.600 -0.001 0.000 0.953 223 E CA -0.899 55.503 56.400 0.003 0.000 0.778 223 E CB 2.270 31.973 29.700 0.005 0.000 1.220 223 E HN 0.392 nan 8.360 nan 0.000 0.431 224 T N 0.405 114.956 114.554 -0.004 0.000 2.787 224 T HA 0.623 4.973 4.350 -0.000 0.000 0.297 224 T C -1.269 173.420 174.700 -0.019 0.000 1.221 224 T CA 0.004 62.098 62.100 -0.009 0.000 1.006 224 T CB 1.913 70.778 68.868 -0.006 0.000 1.328 224 T HN 0.745 nan 8.240 nan 0.000 0.509 225 T N -0.796 113.744 114.554 -0.024 0.000 2.930 225 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 225 T C -0.438 174.238 174.700 -0.040 0.000 1.052 225 T CA -0.617 61.459 62.100 -0.040 0.000 1.017 225 T CB 1.236 70.082 68.868 -0.037 0.000 1.137 225 T HN 1.037 nan 8.240 nan 0.000 0.511 226 V N -1.055 118.824 119.914 -0.059 0.000 2.638 226 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 226 V C -0.615 175.449 176.094 -0.050 0.000 1.052 226 V CA -0.829 61.442 62.300 -0.048 0.000 0.885 226 V CB 1.702 33.494 31.823 -0.052 0.000 0.999 226 V HN 1.017 nan 8.190 nan 0.000 0.424 227 S N 3.170 118.850 115.700 -0.032 0.000 2.456 227 S HA 0.929 5.399 4.470 -0.000 0.000 0.316 227 S C 0.417 175.005 174.600 -0.020 0.000 1.089 227 S CA 0.133 58.317 58.200 -0.027 0.000 1.101 227 S CB 1.265 64.454 63.200 -0.019 0.000 0.995 227 S HN 1.504 nan 8.310 nan 0.000 0.468 228 G N 1.977 110.764 108.800 -0.021 0.000 3.039 228 G HA2 0.620 4.580 3.960 -0.000 0.000 0.202 228 G HA3 0.620 4.580 3.960 -0.000 0.000 0.202 228 G C -1.506 173.388 174.900 -0.009 0.000 1.151 228 G CA -0.464 44.628 45.100 -0.013 0.000 0.836 228 G HN 0.529 nan 8.290 nan 0.000 0.598 229 I N 1.631 122.198 120.570 -0.005 0.000 2.406 229 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 229 I C -1.097 175.021 176.117 0.001 0.000 0.999 229 I CA -0.542 60.757 61.300 -0.002 0.000 1.124 229 I CB 1.641 39.641 38.000 0.000 0.000 1.289 229 I HN 0.381 nan 8.210 nan 0.000 0.441 230 D N 7.060 127.461 120.400 0.002 0.000 2.344 230 D HA 0.107 4.747 4.640 -0.000 0.000 0.253 230 D C 1.124 177.428 176.300 0.007 0.000 1.255 230 D CA -0.085 53.919 54.000 0.008 0.000 0.894 230 D CB 0.921 41.726 40.800 0.008 0.000 1.067 230 D HN 0.434 nan 8.370 nan 0.000 0.492 231 L N 2.579 123.807 121.223 0.008 0.000 2.549 231 L HA -0.106 4.234 4.340 -0.000 0.000 0.229 231 L C 2.136 179.007 176.870 0.003 0.000 1.158 231 L CA 0.323 55.165 54.840 0.004 0.000 0.842 231 L CB -0.101 41.960 42.059 0.003 0.000 0.952 231 L HN 0.262 nan 8.230 nan 0.000 0.452 232 S N -1.211 114.492 115.700 0.005 0.000 2.456 232 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 232 S C 1.810 176.411 174.600 0.003 0.000 1.035 232 S CA 1.337 59.539 58.200 0.002 0.000 0.940 232 S CB 0.187 63.389 63.200 0.003 0.000 0.799 232 S HN 0.614 nan 8.310 nan 0.000 0.508 233 T N -2.383 112.173 114.554 0.004 0.000 3.043 233 T HA 0.386 4.736 4.350 -0.000 0.000 0.272 233 T C 1.175 175.877 174.700 0.002 0.000 0.990 233 T CA 0.717 62.818 62.100 0.003 0.000 0.897 233 T CB 0.378 69.249 68.868 0.004 0.000 1.111 233 T HN 0.386 nan 8.240 nan 0.000 0.529 234 G N 1.705 110.507 108.800 0.002 0.000 2.341 234 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.292 234 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.292 234 G C -0.199 174.702 174.900 0.001 0.000 1.021 234 G CA 0.586 45.687 45.100 0.002 0.000 0.905 234 G HN 0.680 nan 8.290 nan 0.000 0.508 235 L N 0.920 122.144 121.223 0.001 0.000 2.346 235 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 235 L C -1.735 175.134 176.870 -0.001 0.000 1.006 235 L CA -2.562 52.278 54.840 0.000 0.000 0.817 235 L CB 2.451 44.511 42.059 0.001 0.000 1.272 235 L HN -0.069 nan 8.230 nan 0.000 0.421 236 P HA 0.044 nan 4.420 nan 0.000 0.264 236 P C -1.213 176.083 177.300 -0.006 0.000 1.193 236 P CA 0.036 63.134 63.100 -0.004 0.000 0.763 236 P CB 0.926 32.623 31.700 -0.004 0.000 0.810 237 R N 2.571 123.065 120.500 -0.010 0.000 2.854 237 R HA 0.537 4.877 4.340 -0.000 0.000 0.271 237 R C -0.896 175.389 176.300 -0.025 0.000 0.994 237 R CA -0.992 55.099 56.100 -0.014 0.000 0.945 237 R CB 1.821 32.114 30.300 -0.011 0.000 1.194 237 R HN 0.353 nan 8.270 nan 0.000 0.476 238 K N 4.193 124.574 120.400 -0.031 0.000 2.579 238 K HA 0.309 4.629 4.320 -0.000 0.000 0.250 238 K C -1.495 175.068 176.600 -0.061 0.000 0.952 238 K CA -0.689 55.573 56.287 -0.043 0.000 0.857 238 K CB 0.881 33.363 32.500 -0.030 0.000 1.123 238 K HN 0.441 nan 8.250 nan 0.000 0.433 239 L N 0.118 121.279 121.223 -0.104 0.000 2.279 239 L HA 0.714 5.054 4.340 -0.000 0.000 0.262 239 L C -0.592 176.182 176.870 -0.159 0.000 1.019 239 L CA -0.550 54.197 54.840 -0.154 0.000 0.823 239 L CB 1.855 43.745 42.059 -0.282 0.000 1.358 239 L HN 0.282 nan 8.230 nan 0.000 0.432 240 T N 2.052 116.516 114.554 -0.150 0.000 2.771 240 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 240 T C -0.312 174.326 174.700 -0.103 0.000 0.982 240 T CA -0.211 61.831 62.100 -0.097 0.000 0.978 240 T CB 0.834 69.677 68.868 -0.040 0.000 0.930 240 T HN 0.472 nan 8.240 nan 0.000 0.447 241 L N 3.201 124.387 121.223 -0.062 0.000 2.317 241 L HA 0.542 4.881 4.340 -0.000 0.000 0.281 241 L C 0.351 177.239 176.870 0.029 0.000 1.024 241 L CA -0.893 53.950 54.840 0.005 0.000 0.810 241 L CB 1.586 43.662 42.059 0.029 0.000 1.240 241 L HN 0.375 nan 8.230 nan 0.000 0.427 242 K N 0.906 121.341 120.400 0.058 0.000 2.118 242 K HA 0.309 4.629 4.320 -0.000 0.000 0.254 242 K C 0.916 177.528 176.600 0.020 0.000 0.961 242 K CA -0.262 56.046 56.287 0.036 0.000 0.876 242 K CB 1.860 34.385 32.500 0.043 0.000 1.077 242 K HN 0.767 nan 8.250 nan 0.000 0.440 243 G N 1.524 110.328 108.800 0.006 0.000 2.503 243 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 243 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 243 G C 1.330 176.216 174.900 -0.024 0.000 1.131 243 G CA 1.288 46.383 45.100 -0.008 0.000 0.756 243 G HN 0.785 nan 8.290 nan 0.000 0.572 244 G N 0.681 109.470 108.800 -0.018 0.000 2.450 244 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 244 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 244 G C 1.637 176.502 174.900 -0.058 0.000 1.130 244 G CA 1.161 46.241 45.100 -0.033 0.000 0.760 244 G HN 0.589 nan 8.290 nan 0.000 0.557 245 E N 0.069 120.239 120.200 -0.050 0.000 2.072 245 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 245 E C 2.674 179.079 176.600 -0.327 0.000 0.982 245 E CA 0.738 57.054 56.400 -0.140 0.000 0.803 245 E CB -0.189 29.535 29.700 0.039 0.000 0.755 245 E HN 0.301 nan 8.360 nan 0.000 0.453 246 V N 1.777 121.578 119.914 -0.189 0.000 2.295 246 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 246 V C 2.544 178.547 176.094 -0.151 0.000 1.049 246 V CA 2.055 64.250 62.300 -0.175 0.000 1.024 246 V CB -0.575 31.206 31.823 -0.070 0.000 0.648 246 V HN 0.211 nan 8.190 nan 0.000 0.447 247 R N 0.174 120.611 120.500 -0.105 0.000 2.096 247 R HA -0.263 4.077 4.340 -0.000 0.000 0.240 247 R C 2.343 178.585 176.300 -0.097 0.000 1.139 247 R CA 2.254 58.309 56.100 -0.075 0.000 0.952 247 R CB -0.303 29.962 30.300 -0.057 0.000 0.854 247 R HN 0.475 nan 8.270 nan 0.000 0.436 248 E N 0.206 120.326 120.200 -0.133 0.000 2.110 248 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 248 E C 1.625 178.125 176.600 -0.167 0.000 0.988 248 E CA 1.682 58.002 56.400 -0.134 0.000 0.804 248 E CB -0.213 29.407 29.700 -0.134 0.000 0.745 248 E HN 0.479 nan 8.360 nan 0.000 0.458 249 A N -0.055 122.589 122.820 -0.293 0.000 1.968 249 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 249 A C 2.093 179.615 177.584 -0.103 0.000 1.169 249 A CA 0.897 52.775 52.037 -0.265 0.000 0.638 249 A CB -0.384 18.325 19.000 -0.485 0.000 0.812 249 A HN 0.312 nan 8.150 nan 0.000 0.446 250 L N -1.062 120.108 121.223 -0.089 0.000 2.554 250 L HA 0.025 4.365 4.340 -0.000 0.000 0.226 250 L C 2.405 179.262 176.870 -0.022 0.000 1.137 250 L CA 0.302 55.119 54.840 -0.038 0.000 0.863 250 L CB -0.404 41.637 42.059 -0.030 0.000 0.985 250 L HN 0.472 nan 8.230 nan 0.000 0.451 251 R N 0.414 120.895 120.500 -0.031 0.000 2.122 251 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 251 R C 2.400 178.699 176.300 -0.002 0.000 1.129 251 R CA 2.289 58.380 56.100 -0.015 0.000 0.925 251 R CB -0.387 29.900 30.300 -0.021 0.000 0.850 251 R HN 0.148 nan 8.270 nan 0.000 0.431 252 S N -0.537 115.163 115.700 0.001 0.000 2.381 252 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 252 S C 1.863 176.469 174.600 0.011 0.000 1.052 252 S CA 1.709 59.914 58.200 0.009 0.000 1.068 252 S CB -0.208 63.001 63.200 0.014 0.000 0.918 252 S HN 0.297 nan 8.310 nan 0.000 0.448 253 V N 0.716 120.636 119.914 0.011 0.000 2.323 253 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 253 V C 2.264 178.366 176.094 0.013 0.000 1.041 253 V CA 1.344 63.652 62.300 0.013 0.000 1.025 253 V CB -0.673 31.158 31.823 0.013 0.000 0.656 253 V HN 0.351 nan 8.190 nan 0.000 0.451 254 V N 0.146 120.067 119.914 0.011 0.000 2.380 254 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 254 V C 2.429 178.534 176.094 0.018 0.000 1.063 254 V CA 2.007 64.316 62.300 0.015 0.000 1.055 254 V CB -0.559 31.275 31.823 0.018 0.000 0.657 254 V HN 0.429 nan 8.190 nan 0.000 0.455 255 V N 0.189 120.113 119.914 0.016 0.000 2.358 255 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 255 V C 2.691 178.794 176.094 0.015 0.000 1.047 255 V CA 1.893 64.203 62.300 0.016 0.000 1.035 255 V CB -1.166 30.665 31.823 0.013 0.000 0.658 255 V HN 0.562 nan 8.190 nan 0.000 0.452 256 A N 0.136 122.965 122.820 0.015 0.000 1.877 256 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 256 A C 2.200 179.795 177.584 0.018 0.000 1.186 256 A CA 1.955 54.001 52.037 0.016 0.000 0.620 256 A CB -0.552 18.458 19.000 0.018 0.000 0.822 256 A HN 0.485 nan 8.150 nan 0.000 0.443 257 I N -0.429 120.153 120.570 0.019 0.000 2.091 257 I HA -0.271 3.899 4.170 -0.000 0.000 0.239 257 I C 2.402 178.530 176.117 0.018 0.000 1.061 257 I CA 1.635 62.947 61.300 0.020 0.000 1.317 257 I CB -0.591 37.418 38.000 0.016 0.000 1.031 257 I HN 0.171 nan 8.210 nan 0.000 0.401 258 V N 0.803 120.727 119.914 0.016 0.000 2.287 258 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 258 V C 2.544 178.646 176.094 0.013 0.000 1.053 258 V CA 2.256 64.565 62.300 0.015 0.000 1.027 258 V CB -0.691 31.143 31.823 0.019 0.000 0.646 258 V HN 0.452 nan 8.190 nan 0.000 0.447 259 E N 1.406 121.613 120.200 0.012 0.000 2.085 259 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 259 E C 2.292 178.894 176.600 0.004 0.000 0.994 259 E CA 2.023 58.427 56.400 0.007 0.000 0.801 259 E CB -0.468 29.235 29.700 0.005 0.000 0.743 259 E HN 0.723 nan 8.360 nan 0.000 0.453 260 S N -0.878 114.828 115.700 0.009 0.000 2.423 260 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 260 S C 2.062 176.670 174.600 0.012 0.000 1.014 260 S CA 1.052 59.257 58.200 0.009 0.000 0.965 260 S CB -0.424 62.791 63.200 0.025 0.000 0.785 260 S HN 0.139 nan 8.310 nan 0.000 0.495 261 V N 2.074 121.998 119.914 0.016 0.000 2.453 261 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 261 V C 2.997 179.097 176.094 0.010 0.000 1.048 261 V CA 1.671 63.982 62.300 0.019 0.000 1.049 261 V CB -0.847 30.987 31.823 0.018 0.000 0.672 261 V HN 0.463 nan 8.190 nan 0.000 0.457 262 R N 0.479 120.982 120.500 0.005 0.000 2.070 262 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 262 R C 2.406 178.701 176.300 -0.008 0.000 1.138 262 R CA 2.412 58.512 56.100 0.000 0.000 0.936 262 R CB -0.989 29.311 30.300 0.000 0.000 0.839 262 R HN 0.490 nan 8.270 nan 0.000 0.429 263 T N 0.843 115.389 114.554 -0.015 0.000 2.620 263 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 263 T C 1.812 176.490 174.700 -0.037 0.000 1.044 263 T CA 2.511 64.593 62.100 -0.030 0.000 1.161 263 T CB -0.590 68.253 68.868 -0.042 0.000 0.862 263 T HN 0.450 nan 8.240 nan 0.000 0.438 264 T N 2.430 116.966 114.554 -0.030 0.000 2.597 264 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 264 T C 2.000 176.692 174.700 -0.014 0.000 1.053 264 T CA 1.365 63.450 62.100 -0.025 0.000 1.165 264 T CB -0.696 68.179 68.868 0.012 0.000 0.863 264 T HN 0.259 nan 8.240 nan 0.000 0.427 265 L N 0.736 121.958 121.223 -0.002 0.000 2.043 265 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 265 L C 2.799 179.665 176.870 -0.007 0.000 1.075 265 L CA 1.645 56.486 54.840 0.001 0.000 0.752 265 L CB -0.590 41.471 42.059 0.004 0.000 0.891 265 L HN 0.383 nan 8.230 nan 0.000 0.432 266 E N 1.380 121.572 120.200 -0.013 0.000 2.267 266 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 266 E C 1.308 177.895 176.600 -0.022 0.000 0.998 266 E CA 1.296 57.686 56.400 -0.017 0.000 0.830 266 E CB 0.146 29.833 29.700 -0.021 0.000 0.751 266 E HN 0.565 nan 8.360 nan 0.000 0.491 267 K N -0.286 120.097 120.400 -0.030 0.000 2.593 267 K HA 0.199 4.519 4.320 -0.000 0.000 0.208 267 K C -0.612 175.974 176.600 -0.024 0.000 1.051 267 K CA -0.237 56.029 56.287 -0.036 0.000 1.111 267 K CB 0.998 33.461 32.500 -0.063 0.000 0.849 267 K HN -0.205 nan 8.250 nan 0.000 0.479 268 T N 3.545 118.092 114.554 -0.011 0.000 2.756 268 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 268 T C -2.641 172.060 174.700 0.002 0.000 0.985 268 T CA -1.680 60.421 62.100 0.001 0.000 0.955 268 T CB 1.375 70.249 68.868 0.009 0.000 0.930 268 T HN 0.030 nan 8.240 nan 0.000 0.451 269 P HA -0.049 nan 4.420 nan 0.000 0.257 269 P C -1.505 175.797 177.300 0.003 0.000 1.153 269 P CA -0.844 62.258 63.100 0.003 0.000 0.762 269 P CB 0.228 31.931 31.700 0.006 0.000 0.743 270 P HA -0.276 nan 4.420 nan 0.000 0.218 270 P C 1.225 178.526 177.300 0.001 0.000 1.150 270 P CA 1.594 64.694 63.100 0.001 0.000 0.841 270 P CB 0.178 31.878 31.700 -0.000 0.000 0.784 271 E N -0.240 119.961 120.200 0.002 0.000 2.118 271 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 271 E C 2.283 178.884 176.600 0.002 0.000 0.992 271 E CA 0.776 57.177 56.400 0.001 0.000 0.804 271 E CB -0.851 28.849 29.700 0.001 0.000 0.741 271 E HN 0.352 nan 8.360 nan 0.000 0.458 272 L N -0.134 121.091 121.223 0.004 0.000 2.044 272 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 272 L C 2.483 179.356 176.870 0.005 0.000 1.075 272 L CA 0.717 55.560 54.840 0.006 0.000 0.747 272 L CB -0.526 41.539 42.059 0.011 0.000 0.903 272 L HN -0.001 nan 8.230 nan 0.000 0.435 273 V N -0.770 119.147 119.914 0.006 0.000 2.324 273 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 273 V C 2.715 178.811 176.094 0.004 0.000 1.060 273 V CA 2.134 64.438 62.300 0.006 0.000 1.042 273 V CB -0.739 31.086 31.823 0.004 0.000 0.650 273 V HN 0.478 nan 8.190 nan 0.000 0.450 274 S N -0.399 115.302 115.700 0.002 0.000 2.383 274 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 274 S C 1.679 176.279 174.600 -0.001 0.000 1.030 274 S CA 2.072 60.272 58.200 0.000 0.000 1.002 274 S CB -0.418 62.781 63.200 -0.001 0.000 0.829 274 S HN 0.693 nan 8.310 nan 0.000 0.467 275 D N 1.088 121.488 120.400 -0.001 0.000 2.091 275 D HA 0.048 4.688 4.640 -0.000 0.000 0.199 275 D C 1.927 178.226 176.300 -0.002 0.000 0.980 275 D CA 1.131 55.129 54.000 -0.004 0.000 0.831 275 D CB -0.496 40.300 40.800 -0.006 0.000 0.987 275 D HN 0.443 nan 8.370 nan 0.000 0.460 276 I N 0.882 121.453 120.570 0.002 0.000 2.248 276 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 276 I C 2.337 178.460 176.117 0.009 0.000 1.107 276 I CA 0.796 62.101 61.300 0.008 0.000 1.373 276 I CB -0.251 37.758 38.000 0.015 0.000 1.055 276 I HN 0.008 nan 8.210 nan 0.000 0.418 277 I N 0.479 121.053 120.570 0.006 0.000 2.163 277 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 277 I C 2.529 178.648 176.117 0.003 0.000 1.085 277 I CA 1.394 62.697 61.300 0.005 0.000 1.347 277 I CB -0.345 37.657 38.000 0.003 0.000 1.044 277 I HN 0.257 nan 8.210 nan 0.000 0.408 278 E N 0.162 120.362 120.200 0.001 0.000 2.216 278 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 278 E C 2.157 178.756 176.600 -0.001 0.000 0.988 278 E CA 0.750 57.149 56.400 -0.001 0.000 0.834 278 E CB -0.111 29.587 29.700 -0.004 0.000 0.772 278 E HN 0.430 nan 8.360 nan 0.000 0.479 279 R N -0.092 120.407 120.500 -0.002 0.000 2.075 279 R HA 0.112 4.452 4.340 -0.000 0.000 0.220 279 R C 0.416 176.722 176.300 0.011 0.000 1.118 279 R CA 1.045 57.142 56.100 -0.005 0.000 0.986 279 R CB 0.375 30.665 30.300 -0.017 0.000 0.884 279 R HN 0.188 nan 8.270 nan 0.000 0.439 280 G N -0.136 108.677 108.800 0.021 0.000 2.617 280 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 280 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 280 G C -0.773 174.169 174.900 0.070 0.000 1.214 280 G CA -0.700 44.426 45.100 0.043 0.000 0.796 280 G HN 0.133 nan 8.290 nan 0.000 0.654 281 I N 0.677 121.294 120.570 0.078 0.000 2.428 281 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 281 I C 0.096 176.322 176.117 0.182 0.000 1.019 281 I CA -0.562 60.799 61.300 0.102 0.000 1.351 281 I CB 1.102 39.136 38.000 0.057 0.000 1.412 281 I HN 0.387 nan 8.210 nan 0.000 0.513 282 F N 6.989 126.935 119.950 -0.008 0.000 2.405 282 F HA 0.424 4.951 4.527 -0.000 0.000 0.355 282 F C -0.489 175.306 175.800 -0.009 0.000 1.121 282 F CA -0.838 57.156 58.000 -0.010 0.000 1.112 282 F CB 1.178 40.171 39.000 -0.010 0.000 1.126 282 F HN 0.195 nan 8.300 nan 0.000 0.481 283 L N 6.028 127.053 121.223 -0.329 0.000 2.287 283 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 283 L C -0.352 176.288 176.870 -0.383 0.000 1.022 283 L CA 0.249 54.934 54.840 -0.258 0.000 0.814 283 L CB 1.147 43.101 42.059 -0.176 0.000 1.217 283 L HN 0.685 nan 8.230 nan 0.000 0.420 284 T N 2.863 117.279 114.554 -0.231 0.000 2.812 284 T HA 0.857 5.207 4.350 -0.000 0.000 0.294 284 T C -0.668 173.975 174.700 -0.094 0.000 1.159 284 T CA -0.072 61.912 62.100 -0.194 0.000 1.008 284 T CB 1.320 70.091 68.868 -0.162 0.000 1.289 284 T HN 1.407 nan 8.240 nan 0.000 0.514 285 G N -0.187 108.570 108.800 -0.071 0.000 3.069 285 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 285 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 285 G C 0.809 175.685 174.900 -0.040 0.000 1.161 285 G CA -0.006 45.069 45.100 -0.042 0.000 0.804 285 G HN 1.329 nan 8.290 nan 0.000 0.608 286 G N 0.756 109.539 108.800 -0.029 0.000 2.505 286 G HA2 0.105 4.065 3.960 -0.000 0.000 0.220 286 G HA3 0.105 4.065 3.960 -0.000 0.000 0.220 286 G C 1.855 176.743 174.900 -0.021 0.000 1.145 286 G CA 1.790 46.876 45.100 -0.024 0.000 0.761 286 G HN 1.988 nan 8.290 nan 0.000 0.571 287 G N 0.075 108.865 108.800 -0.016 0.000 2.848 287 G HA2 0.134 4.094 3.960 -0.000 0.000 0.208 287 G HA3 0.134 4.094 3.960 -0.000 0.000 0.208 287 G C 1.714 176.604 174.900 -0.016 0.000 1.152 287 G CA 1.228 46.321 45.100 -0.011 0.000 0.789 287 G HN 0.720 nan 8.290 nan 0.000 0.531 288 S N -0.329 115.354 115.700 -0.029 0.000 2.556 288 S HA 0.200 4.670 4.470 -0.000 0.000 0.216 288 S C 1.785 176.360 174.600 -0.042 0.000 0.970 288 S CA -0.343 57.835 58.200 -0.038 0.000 0.912 288 S CB -0.096 63.069 63.200 -0.058 0.000 0.790 288 S HN 0.216 nan 8.310 nan 0.000 0.504 289 L N 1.495 122.697 121.223 -0.035 0.000 2.622 289 L HA 0.239 4.579 4.340 -0.000 0.000 0.233 289 L C 0.542 177.399 176.870 -0.021 0.000 1.156 289 L CA 0.014 54.834 54.840 -0.033 0.000 0.866 289 L CB -0.617 41.425 42.059 -0.028 0.000 0.980 289 L HN 0.318 nan 8.230 nan 0.000 0.448 290 L N 0.874 122.088 121.223 -0.016 0.000 2.543 290 L HA -0.032 4.308 4.340 -0.000 0.000 0.285 290 L C 0.830 177.698 176.870 -0.002 0.000 1.236 290 L CA 0.084 54.921 54.840 -0.005 0.000 0.871 290 L CB -0.017 42.042 42.059 0.000 0.000 1.121 290 L HN 0.225 nan 8.230 nan 0.000 0.501 291 R N 2.376 122.881 120.500 0.008 0.000 2.458 291 R HA 0.110 4.450 4.340 -0.000 0.000 0.303 291 R C 1.104 177.426 176.300 0.036 0.000 1.013 291 R CA 0.736 56.846 56.100 0.016 0.000 1.026 291 R CB 0.070 30.384 30.300 0.022 0.000 0.948 291 R HN 0.971 nan 8.270 nan 0.000 0.417 292 G N 2.534 111.345 108.800 0.018 0.000 2.148 292 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 292 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 292 G C 0.602 175.485 174.900 -0.028 0.000 0.981 292 G CA 0.135 45.242 45.100 0.012 0.000 0.670 292 G HN 0.631 nan 8.290 nan 0.000 0.528 293 L N 0.468 121.677 121.223 -0.023 0.000 2.093 293 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 293 L C 2.877 179.704 176.870 -0.072 0.000 1.085 293 L CA 2.644 57.466 54.840 -0.029 0.000 0.755 293 L CB -0.305 41.740 42.059 -0.024 0.000 0.904 293 L HN 0.538 nan 8.230 nan 0.000 0.435 294 D N -1.878 118.468 120.400 -0.089 0.000 2.084 294 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 294 D C 1.846 178.053 176.300 -0.155 0.000 0.985 294 D CA 1.794 55.732 54.000 -0.103 0.000 0.826 294 D CB -0.885 39.858 40.800 -0.095 0.000 0.978 294 D HN 0.127 nan 8.370 nan 0.000 0.456 295 T N 0.989 115.410 114.554 -0.222 0.000 2.635 295 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 295 T C 1.877 176.278 174.700 -0.498 0.000 1.040 295 T CA 1.691 63.559 62.100 -0.387 0.000 1.156 295 T CB -0.590 67.943 68.868 -0.558 0.000 0.863 295 T HN 0.149 nan 8.240 nan 0.000 0.430 296 L N 0.653 121.586 121.223 -0.482 0.000 2.042 296 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 296 L C 2.229 179.030 176.870 -0.115 0.000 1.076 296 L CA 1.610 56.293 54.840 -0.261 0.000 0.749 296 L CB -0.731 41.347 42.059 0.032 0.000 0.893 296 L HN 0.265 nan 8.230 nan 0.000 0.432 297 L N -0.683 120.483 121.223 -0.095 0.000 2.017 297 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 297 L C 2.765 179.600 176.870 -0.058 0.000 1.073 297 L CA 1.887 56.695 54.840 -0.053 0.000 0.745 297 L CB -0.500 41.532 42.059 -0.045 0.000 0.894 297 L HN 0.560 nan 8.230 nan 0.000 0.432 298 Q N 0.494 120.240 119.800 -0.089 0.000 2.170 298 Q HA -0.295 4.045 4.340 -0.000 0.000 0.203 298 Q C 2.105 178.064 176.000 -0.069 0.000 0.976 298 Q CA 1.971 57.730 55.803 -0.074 0.000 0.858 298 Q CB -0.029 28.654 28.738 -0.092 0.000 0.907 298 Q HN 0.382 nan 8.270 nan 0.000 0.433 299 K N 0.185 120.526 120.400 -0.097 0.000 1.984 299 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 299 K C 2.003 178.598 176.600 -0.009 0.000 1.046 299 K CA 1.538 57.793 56.287 -0.053 0.000 0.934 299 K CB 0.012 32.480 32.500 -0.052 0.000 0.717 299 K HN 0.170 nan 8.250 nan 0.000 0.438 300 E N 0.077 120.278 120.200 0.001 0.000 2.160 300 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 300 E C 2.033 178.637 176.600 0.006 0.000 0.991 300 E CA 1.906 58.314 56.400 0.014 0.000 0.810 300 E CB -0.163 29.548 29.700 0.019 0.000 0.742 300 E HN 0.675 nan 8.360 nan 0.000 0.466 301 T N -3.807 110.745 114.554 -0.003 0.000 2.983 301 T HA 0.251 4.601 4.350 -0.000 0.000 0.250 301 T C 1.685 176.383 174.700 -0.002 0.000 1.037 301 T CA 1.006 63.105 62.100 -0.001 0.000 1.142 301 T CB 0.357 69.224 68.868 -0.002 0.000 0.876 301 T HN 0.244 nan 8.240 nan 0.000 0.455 302 G N 1.331 110.126 108.800 -0.008 0.000 2.176 302 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.232 302 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.232 302 G C -0.008 174.888 174.900 -0.008 0.000 0.986 302 G CA 0.013 45.108 45.100 -0.007 0.000 0.643 302 G HN 0.643 nan 8.290 nan 0.000 0.522 303 I N 1.703 122.269 120.570 -0.007 0.000 2.412 303 I HA 0.394 4.564 4.170 -0.000 0.000 0.296 303 I C 0.838 176.951 176.117 -0.007 0.000 0.987 303 I CA -0.795 60.503 61.300 -0.003 0.000 1.180 303 I CB 1.777 39.780 38.000 0.005 0.000 1.340 303 I HN 0.052 nan 8.210 nan 0.000 0.455 304 S N 3.715 119.413 115.700 -0.002 0.000 2.558 304 S HA 0.145 4.615 4.470 -0.000 0.000 0.288 304 S C -0.214 174.390 174.600 0.007 0.000 1.318 304 S CA -0.343 57.855 58.200 -0.003 0.000 1.056 304 S CB 0.561 63.764 63.200 0.005 0.000 0.853 304 S HN 0.314 nan 8.310 nan 0.000 0.505 305 V N 5.060 124.971 119.914 -0.005 0.000 2.487 305 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 305 V C -0.304 175.791 176.094 0.002 0.000 1.028 305 V CA -0.531 61.769 62.300 0.000 0.000 0.860 305 V CB 1.522 33.326 31.823 -0.033 0.000 0.991 305 V HN 0.715 nan 8.190 nan 0.000 0.427 306 I N 4.936 125.530 120.570 0.040 0.000 2.389 306 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 306 I C 0.337 176.363 176.117 -0.152 0.000 0.999 306 I CA -0.629 60.691 61.300 0.033 0.000 1.129 306 I CB 1.634 39.750 38.000 0.194 0.000 1.288 306 I HN 0.448 nan 8.210 nan 0.000 0.444 307 R N 3.439 123.833 120.500 -0.175 0.000 2.491 307 R HA 0.192 4.532 4.340 -0.000 0.000 0.283 307 R C 0.444 176.507 176.300 -0.394 0.000 1.072 307 R CA -0.047 55.882 56.100 -0.286 0.000 1.048 307 R CB 1.104 31.308 30.300 -0.159 0.000 0.983 307 R HN 0.686 nan 8.270 nan 0.000 0.450 308 S N 0.998 116.311 115.700 -0.646 0.000 2.580 308 S HA -0.097 4.373 4.470 -0.000 0.000 0.261 308 S C 1.179 175.703 174.600 -0.127 0.000 1.366 308 S CA -0.064 57.824 58.200 -0.520 0.000 0.996 308 S CB 0.948 63.887 63.200 -0.436 0.000 0.902 308 S HN 0.693 nan 8.310 nan 0.000 0.566 309 E N 0.527 120.742 120.200 0.025 0.000 2.122 309 E HA 0.057 4.407 4.350 -0.000 0.000 0.190 309 E C 0.044 176.649 176.600 0.008 0.000 0.977 309 E CA 0.824 57.243 56.400 0.032 0.000 0.820 309 E CB 0.183 29.926 29.700 0.072 0.000 0.770 309 E HN 0.781 nan 8.360 nan 0.000 0.462 310 E N -0.882 119.323 120.200 0.009 0.000 3.011 310 E HA 0.134 4.484 4.350 -0.000 0.000 0.315 310 E C -2.360 174.234 176.600 -0.009 0.000 1.176 310 E CA -1.365 55.036 56.400 0.001 0.000 0.819 310 E CB 1.378 31.089 29.700 0.018 0.000 1.508 310 E HN 0.009 nan 8.360 nan 0.000 0.381 311 P HA -0.198 nan 4.420 nan 0.000 0.215 311 P C 1.466 178.749 177.300 -0.029 0.000 1.153 311 P CA 0.972 64.043 63.100 -0.049 0.000 0.853 311 P CB 0.337 31.991 31.700 -0.077 0.000 0.788 312 L N -0.272 120.937 121.223 -0.022 0.000 2.131 312 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 312 L C 2.244 179.107 176.870 -0.011 0.000 1.092 312 L CA 2.200 57.030 54.840 -0.017 0.000 0.759 312 L CB -1.543 40.507 42.059 -0.015 0.000 0.903 312 L HN 0.160 nan 8.230 nan 0.000 0.435 313 T N -4.213 110.340 114.554 -0.001 0.000 3.092 313 T HA 0.348 4.698 4.350 -0.000 0.000 0.258 313 T C 1.537 176.237 174.700 0.000 0.000 1.031 313 T CA 0.357 62.464 62.100 0.013 0.000 0.925 313 T CB 0.564 69.454 68.868 0.037 0.000 1.036 313 T HN 0.196 nan 8.240 nan 0.000 0.544 314 A N 1.173 123.989 122.820 -0.007 0.000 2.066 314 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 314 A C 2.237 179.799 177.584 -0.038 0.000 1.157 314 A CA 0.914 52.944 52.037 -0.012 0.000 0.670 314 A CB -0.575 18.439 19.000 0.022 0.000 0.804 314 A HN 0.434 nan 8.150 nan 0.000 0.453 315 V N -0.671 119.224 119.914 -0.033 0.000 2.500 315 V HA -0.049 4.071 4.120 -0.000 0.000 0.243 315 V C 2.952 179.010 176.094 -0.060 0.000 1.039 315 V CA 1.362 63.637 62.300 -0.042 0.000 1.053 315 V CB -1.131 30.677 31.823 -0.026 0.000 0.695 315 V HN 0.525 nan 8.190 nan 0.000 0.463 316 A N 0.170 122.970 122.820 -0.034 0.000 1.883 316 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 316 A C 2.297 179.808 177.584 -0.122 0.000 1.186 316 A CA 2.097 54.135 52.037 0.002 0.000 0.624 316 A CB -0.483 18.564 19.000 0.078 0.000 0.822 316 A HN 0.489 nan 8.150 nan 0.000 0.444 317 K N -1.009 119.244 120.400 -0.244 0.000 2.001 317 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 317 K C 2.222 178.427 176.600 -0.659 0.000 1.050 317 K CA 1.409 57.266 56.287 -0.716 0.000 0.934 317 K CB -0.703 31.579 32.500 -0.363 0.000 0.718 317 K HN 0.474 nan 8.250 nan 0.000 0.443 318 G N 1.075 109.682 108.800 -0.322 0.000 2.514 318 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 318 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 318 G C 1.638 176.413 174.900 -0.208 0.000 1.198 318 G CA 1.390 46.353 45.100 -0.228 0.000 0.780 318 G HN 0.417 nan 8.290 nan 0.000 0.565 319 A N 0.515 123.245 122.820 -0.151 0.000 1.997 319 A HA 0.045 4.364 4.320 -0.000 0.000 0.221 319 A C 2.608 180.140 177.584 -0.086 0.000 1.172 319 A CA 2.410 54.394 52.037 -0.088 0.000 0.645 319 A CB -0.868 18.111 19.000 -0.035 0.000 0.813 319 A HN 0.658 nan 8.150 nan 0.000 0.454 320 G N -1.771 106.940 108.800 -0.148 0.000 2.459 320 G HA2 0.045 4.005 3.960 -0.000 0.000 0.213 320 G HA3 0.045 4.005 3.960 -0.000 0.000 0.213 320 G C 1.547 176.397 174.900 -0.083 0.000 1.155 320 G CA 0.744 45.839 45.100 -0.008 0.000 0.811 320 G HN 0.435 nan 8.290 nan 0.000 0.534 321 M N 0.212 119.653 119.600 -0.265 0.000 2.254 321 M HA 0.075 4.555 4.480 -0.000 0.000 0.265 321 M C 2.393 178.620 176.300 -0.121 0.000 1.066 321 M CA 0.481 55.674 55.300 -0.178 0.000 1.123 321 M CB 0.048 32.506 32.600 -0.237 0.000 1.388 321 M HN 0.091 nan 8.290 nan 0.000 0.425 322 V N 0.669 120.505 119.914 -0.131 0.000 3.186 322 V HA -0.190 3.930 4.120 -0.000 0.000 0.270 322 V C 1.797 177.808 176.094 -0.138 0.000 1.149 322 V CA 1.275 63.504 62.300 -0.118 0.000 1.160 322 V CB -0.405 31.351 31.823 -0.112 0.000 0.758 322 V HN 0.438 nan 8.190 nan 0.000 0.516 323 L N -0.584 120.560 121.223 -0.131 0.000 2.109 323 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 323 L C 1.762 178.564 176.870 -0.112 0.000 1.086 323 L CA 1.450 56.197 54.840 -0.155 0.000 0.760 323 L CB -0.342 41.652 42.059 -0.108 0.000 0.910 323 L HN 0.296 nan 8.230 nan 0.000 0.437 324 D N -0.598 119.759 120.400 -0.072 0.000 2.328 324 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 324 D C 0.417 176.684 176.300 -0.055 0.000 1.072 324 D CA 0.482 54.451 54.000 -0.052 0.000 0.850 324 D CB 0.274 41.058 40.800 -0.027 0.000 0.922 324 D HN 0.003 nan 8.370 nan 0.000 0.516 325 K N 1.234 121.592 120.400 -0.070 0.000 2.655 325 K HA 0.126 4.446 4.320 -0.000 0.000 0.213 325 K C 1.053 177.614 176.600 -0.066 0.000 1.126 325 K CA -0.248 56.002 56.287 -0.062 0.000 1.076 325 K CB 1.324 33.784 32.500 -0.067 0.000 1.644 325 K HN -0.078 nan 8.250 nan 0.000 0.523 326 V N 1.103 120.982 119.914 -0.059 0.000 2.568 326 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 326 V C 1.548 177.621 176.094 -0.036 0.000 1.072 326 V CA 2.038 64.305 62.300 -0.055 0.000 1.084 326 V CB -0.258 31.540 31.823 -0.042 0.000 0.676 326 V HN 0.509 nan 8.190 nan 0.000 0.469 327 N N -0.219 118.463 118.700 -0.030 0.000 2.364 327 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 327 N C 1.405 176.904 175.510 -0.018 0.000 1.022 327 N CA 1.802 54.840 53.050 -0.020 0.000 0.883 327 N CB -0.220 38.255 38.487 -0.020 0.000 0.965 327 N HN 0.644 nan 8.380 nan 0.000 0.438 328 I N -1.154 119.399 120.570 -0.028 0.000 3.081 328 I HA -0.019 4.151 4.170 -0.000 0.000 0.274 328 I C 1.624 177.728 176.117 -0.022 0.000 1.178 328 I CA 0.080 61.365 61.300 -0.026 0.000 1.460 328 I CB 0.103 38.081 38.000 -0.038 0.000 1.137 328 I HN 0.066 nan 8.210 nan 0.000 0.443 329 L N 1.332 122.528 121.223 -0.046 0.000 2.191 329 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 329 L C 2.290 179.182 176.870 0.036 0.000 1.103 329 L CA 1.809 56.611 54.840 -0.063 0.000 0.769 329 L CB -0.469 41.490 42.059 -0.168 0.000 0.908 329 L HN 0.052 nan 8.230 nan 0.000 0.438 330 K N -0.343 120.078 120.400 0.034 0.000 2.147 330 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 330 K C 1.370 178.011 176.600 0.069 0.000 1.049 330 K CA 1.306 57.631 56.287 0.063 0.000 0.936 330 K CB -0.052 32.468 32.500 0.033 0.000 0.722 330 K HN 0.346 nan 8.250 nan 0.000 0.446 331 K N 0.687 121.117 120.400 0.051 0.000 2.469 331 K HA 0.173 4.493 4.320 -0.000 0.000 0.201 331 K C 0.025 176.657 176.600 0.054 0.000 1.028 331 K CA -0.048 56.264 56.287 0.042 0.000 1.170 331 K CB 0.221 32.734 32.500 0.021 0.000 0.874 331 K HN 0.028 nan 8.250 nan 0.000 0.507 332 L N 0.761 122.046 121.223 0.103 0.000 2.375 332 L HA 0.279 4.619 4.340 -0.000 0.000 0.268 332 L C 0.176 177.112 176.870 0.111 0.000 1.058 332 L CA -0.876 54.040 54.840 0.127 0.000 0.803 332 L CB 1.226 43.420 42.059 0.223 0.000 1.212 332 L HN 0.089 nan 8.230 nan 0.000 0.451 333 Q N 0.412 120.246 119.800 0.058 0.000 2.256 333 Q HA 0.533 4.873 4.340 -0.000 0.000 0.254 333 Q C -0.510 175.430 176.000 -0.099 0.000 0.916 333 Q CA -0.339 55.455 55.803 -0.015 0.000 0.932 333 Q CB 1.654 30.382 28.738 -0.017 0.000 1.207 333 Q HN 0.793 nan 8.270 nan 0.000 0.426 334 G N 1.538 110.197 108.800 -0.235 0.000 3.140 334 G HA2 0.866 4.826 3.960 -0.000 0.000 0.271 334 G HA3 0.866 4.826 3.960 -0.000 0.000 0.271 334 G C -1.673 173.048 174.900 -0.299 0.000 1.370 334 G CA -0.208 44.609 45.100 -0.471 0.000 1.014 334 G HN 0.791 nan 8.290 nan 0.000 0.541 335 A N 0.000 122.629 122.820 -0.319 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 51.936 52.037 -0.168 0.000 0.836 335 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486