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 3cet_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILGIDIGXXN TKITELHENG EFKVHHLXXX XXXXXXXXXX XXXXXXXXVS DATA SEQUENCE HVALVTTAXX XXXXETKKEG VDNILNAAES AFGSNISVFD SNGNFISLES DATA SEQUENCE AKTNNXKVSA SNWCGTAKWV SKNIEENCIL VDXGSTTTDI IPIVEGKVVA DATA SEQUENCE EKTDLERLXN HELLYVGTLR TPISHLGNTI SFKGVDTNVS SEYFAITADI DATA SEQUENCE SVVLEKVTTE EYTCDTPDGK GTDKRSSLVR ISKVLCSDLD QISEIDAENI DATA SEQUENCE AKNYYELWKE LILENVENVA EKYGSKKVVI TGLGENILKD ALADFEVISV DATA SEQUENCE AERYGKDVSL ATPSFAVAEL LKNELLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.132 176.117 0.024 0.000 1.063 2 I CA 0.000 61.318 61.300 0.030 0.000 1.566 2 I CB 0.000 38.057 38.000 0.095 0.000 1.214 3 L N 3.238 124.432 121.223 -0.047 0.000 2.334 3 L HA 0.778 5.118 4.340 -0.000 0.000 0.273 3 L C 0.352 177.158 176.870 -0.106 0.000 1.013 3 L CA -0.665 54.128 54.840 -0.078 0.000 0.816 3 L CB 1.936 43.909 42.059 -0.143 0.000 1.278 3 L HN 0.735 nan 8.230 nan 0.000 0.431 4 G N 3.523 112.270 108.800 -0.090 0.000 2.468 4 G HA2 0.582 4.542 3.960 -0.000 0.000 0.315 4 G HA3 0.582 4.542 3.960 -0.000 0.000 0.315 4 G C -0.636 174.214 174.900 -0.084 0.000 1.203 4 G CA -0.277 44.763 45.100 -0.100 0.000 0.962 4 G HN 0.245 nan 8.290 nan 0.000 0.476 5 I N 2.752 123.265 120.570 -0.094 0.000 2.355 5 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 5 I C -0.971 175.113 176.117 -0.055 0.000 0.999 5 I CA -1.059 60.197 61.300 -0.073 0.000 1.163 5 I CB 1.573 39.508 38.000 -0.107 0.000 1.316 5 I HN 0.429 nan 8.210 nan 0.000 0.454 6 D N 7.873 128.243 120.400 -0.050 0.000 2.461 6 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 6 D C -0.544 175.730 176.300 -0.043 0.000 1.094 6 D CA -0.264 53.700 54.000 -0.061 0.000 0.868 6 D CB 0.648 41.396 40.800 -0.086 0.000 1.062 6 D HN 0.354 nan 8.370 nan 0.000 0.530 7 I N 3.538 124.092 120.570 -0.027 0.000 2.297 7 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 7 I C 1.044 177.147 176.117 -0.024 0.000 1.033 7 I CA -0.452 60.840 61.300 -0.015 0.000 1.253 7 I CB 1.424 39.429 38.000 0.008 0.000 1.396 7 I HN 0.370 nan 8.210 nan 0.000 0.476 12 T N 1.140 115.658 114.554 -0.061 0.000 2.909 12 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 12 T C -0.798 173.871 174.700 -0.052 0.000 1.073 12 T CA -0.646 61.429 62.100 -0.042 0.000 0.999 12 T CB 2.087 70.959 68.868 0.006 0.000 1.098 12 T HN 0.261 nan 8.240 nan 0.000 0.477 13 K N 1.995 122.371 120.400 -0.039 0.000 2.345 13 K HA 0.693 5.013 4.320 -0.000 0.000 0.255 13 K C -1.043 175.586 176.600 0.049 0.000 0.934 13 K CA -0.624 55.669 56.287 0.010 0.000 0.801 13 K CB 2.078 34.556 32.500 -0.037 0.000 1.137 13 K HN 0.464 nan 8.250 nan 0.000 0.424 14 I N 1.853 122.490 120.570 0.112 0.000 2.436 14 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 14 I C -0.568 175.622 176.117 0.122 0.000 1.010 14 I CA -0.698 60.661 61.300 0.099 0.000 1.098 14 I CB 2.298 40.376 38.000 0.131 0.000 1.266 14 I HN 0.473 nan 8.210 nan 0.000 0.434 15 T N 4.894 119.495 114.554 0.077 0.000 2.786 15 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 15 T C -0.405 174.340 174.700 0.076 0.000 0.992 15 T CA -0.653 61.514 62.100 0.111 0.000 0.954 15 T CB 0.906 69.823 68.868 0.082 0.000 0.934 15 T HN 0.460 nan 8.240 nan 0.000 0.440 16 E N 2.978 123.253 120.200 0.124 0.000 2.044 16 E HA 0.373 4.723 4.350 -0.000 0.000 0.282 16 E C -0.540 176.141 176.600 0.136 0.000 1.031 16 E CA -0.592 55.870 56.400 0.104 0.000 0.824 16 E CB 1.015 30.774 29.700 0.099 0.000 1.076 16 E HN 0.254 nan 8.360 nan 0.000 0.395 17 L N 3.061 124.340 121.223 0.092 0.000 2.347 17 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 17 L C -0.238 176.740 176.870 0.181 0.000 1.019 17 L CA -0.052 54.837 54.840 0.081 0.000 0.806 17 L CB 0.741 42.745 42.059 -0.092 0.000 1.339 17 L HN 0.620 nan 8.230 nan 0.000 0.463 18 H N 0.433 119.525 119.070 0.038 0.000 3.253 18 H HA -0.110 4.446 4.556 -0.000 0.000 0.181 18 H C -0.791 174.573 175.328 0.060 0.000 1.011 18 H CA 0.414 56.487 56.048 0.042 0.000 1.445 18 H CB -0.159 29.619 29.762 0.027 0.000 1.785 18 H HN 0.750 nan 8.280 nan 0.000 0.320 19 E N 0.661 120.989 120.200 0.213 0.000 2.554 19 E HA -0.198 4.152 4.350 -0.000 0.000 0.186 19 E C 0.699 177.359 176.600 0.099 0.000 1.411 19 E CA 1.076 57.556 56.400 0.133 0.000 0.678 19 E CB -1.643 28.121 29.700 0.107 0.000 1.130 19 E HN 0.764 nan 8.360 nan 0.000 0.393 20 N N -0.491 118.262 118.700 0.087 0.000 2.927 20 N HA -0.302 4.438 4.740 -0.000 0.000 0.215 20 N C 0.816 176.377 175.510 0.086 0.000 0.868 20 N CA 3.574 56.669 53.050 0.074 0.000 1.075 20 N CB -1.058 37.469 38.487 0.068 0.000 0.989 20 N HN 1.205 nan 8.380 nan 0.000 0.609 21 G N -1.513 107.349 108.800 0.103 0.000 2.321 21 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.174 21 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.174 21 G C -0.945 174.118 174.900 0.272 0.000 1.008 21 G CA 0.030 45.232 45.100 0.170 0.000 0.739 21 G HN 0.349 nan 8.290 nan 0.000 0.502 22 E N 1.107 121.408 120.200 0.168 0.000 2.168 22 E HA 0.335 4.685 4.350 -0.000 0.000 0.254 22 E C 0.136 176.850 176.600 0.190 0.000 1.228 22 E CA 0.349 56.819 56.400 0.118 0.000 0.956 22 E CB -0.463 29.279 29.700 0.071 0.000 1.031 22 E HN 0.645 nan 8.360 nan 0.000 0.441 23 F N 0.682 120.688 119.950 0.093 0.000 2.579 23 F HA 0.781 5.308 4.527 -0.000 0.000 0.324 23 F C -0.316 175.552 175.800 0.115 0.000 1.058 23 F CA -1.110 56.958 58.000 0.113 0.000 0.944 23 F CB 1.827 40.940 39.000 0.189 0.000 1.245 23 F HN -0.174 nan 8.300 nan 0.000 0.477 24 K N 1.766 122.323 120.400 0.262 0.000 2.578 24 K HA 0.538 4.857 4.320 -0.000 0.000 0.269 24 K C -1.735 175.000 176.600 0.224 0.000 0.941 24 K CA -0.657 55.716 56.287 0.143 0.000 0.847 24 K CB 2.621 35.139 32.500 0.031 0.000 1.397 24 K HN 0.849 nan 8.250 nan 0.000 0.422 25 V N -0.896 119.136 119.914 0.197 0.000 2.864 25 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 25 V C -0.966 175.247 176.094 0.199 0.000 1.073 25 V CA -0.576 61.845 62.300 0.203 0.000 0.956 25 V CB 1.954 33.898 31.823 0.202 0.000 1.023 25 V HN 0.900 nan 8.190 nan 0.000 0.435 26 H N 0.750 119.884 119.070 0.107 0.000 2.930 26 H HA 0.602 5.158 4.556 -0.000 0.000 0.371 26 H C -1.131 174.334 175.328 0.228 0.000 1.169 26 H CA -0.461 55.636 56.048 0.083 0.000 1.157 26 H CB 2.027 31.831 29.762 0.070 0.000 1.789 26 H HN 0.960 nan 8.280 nan 0.000 0.547 27 H N 3.360 122.116 119.070 -0.522 0.000 2.458 27 H HA 0.380 4.936 4.556 -0.000 0.000 0.330 27 H C -0.694 174.396 175.328 -0.396 0.000 1.111 27 H CA -0.899 54.949 56.048 -0.333 0.000 1.245 27 H CB 2.119 31.758 29.762 -0.206 0.000 1.456 27 H HN 0.309 nan 8.280 nan 0.000 0.488 51 S N 1.926 117.510 115.700 -0.193 0.000 2.439 51 S HA 0.230 4.700 4.470 -0.000 0.000 0.224 51 S C 0.557 174.756 174.600 -0.668 0.000 1.029 51 S CA 0.444 58.389 58.200 -0.425 0.000 0.946 51 S CB 0.180 63.073 63.200 -0.512 0.000 0.797 51 S HN 0.791 nan 8.310 nan 0.000 0.504 52 H N -0.346 118.657 119.070 -0.112 0.000 2.851 52 H HA 0.693 5.249 4.556 -0.000 0.000 0.372 52 H C -1.594 173.643 175.328 -0.151 0.000 1.158 52 H CA -0.715 55.254 56.048 -0.132 0.000 1.159 52 H CB 2.073 31.734 29.762 -0.168 0.000 1.757 52 H HN 0.049 nan 8.280 nan 0.000 0.546 53 V N 1.285 121.169 119.914 -0.049 0.000 2.525 53 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 53 V C -0.081 175.937 176.094 -0.127 0.000 1.034 53 V CA -0.891 61.301 62.300 -0.179 0.000 0.863 53 V CB 1.596 33.178 31.823 -0.403 0.000 0.999 53 V HN 0.926 nan 8.190 nan 0.000 0.423 54 A N 5.259 128.026 122.820 -0.088 0.000 2.252 54 A HA 0.781 5.101 4.320 -0.000 0.000 0.309 54 A C -0.886 176.727 177.584 0.049 0.000 1.285 54 A CA -0.293 51.778 52.037 0.056 0.000 0.900 54 A CB 0.507 19.602 19.000 0.159 0.000 1.157 54 A HN 0.786 nan 8.150 nan 0.000 0.536 55 L N 4.146 125.434 121.223 0.109 0.000 2.298 55 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 55 L C -0.702 176.221 176.870 0.089 0.000 1.013 55 L CA -0.345 54.527 54.840 0.053 0.000 0.824 55 L CB 1.589 43.669 42.059 0.036 0.000 1.221 55 L HN 0.503 nan 8.230 nan 0.000 0.418 56 V N 4.536 124.464 119.914 0.023 0.000 2.638 56 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 56 V C -0.747 175.335 176.094 -0.021 0.000 1.052 56 V CA -0.127 62.174 62.300 0.003 0.000 0.885 56 V CB 2.267 34.034 31.823 -0.093 0.000 0.999 56 V HN 0.874 nan 8.190 nan 0.000 0.424 57 T N 3.257 117.803 114.554 -0.012 0.000 2.842 57 T HA 0.343 4.693 4.350 -0.000 0.000 0.308 57 T C 0.847 175.528 174.700 -0.033 0.000 1.041 57 T CA 0.251 62.340 62.100 -0.018 0.000 0.964 57 T CB 0.727 69.594 68.868 -0.002 0.000 0.972 57 T HN 1.051 nan 8.240 nan 0.000 0.460 58 T N 2.208 116.736 114.554 -0.044 0.000 3.107 58 T HA 0.505 4.855 4.350 -0.000 0.000 0.249 58 T C 1.118 175.799 174.700 -0.030 0.000 1.096 58 T CA 0.080 62.151 62.100 -0.049 0.000 1.012 58 T CB 0.019 68.850 68.868 -0.061 0.000 0.977 58 T HN 0.716 nan 8.240 nan 0.000 0.527 67 T N 0.715 115.269 114.554 -0.001 0.000 2.882 67 T HA 0.231 4.581 4.350 -0.000 0.000 0.287 67 T C 0.386 175.087 174.700 0.001 0.000 0.992 67 T CA -0.510 61.590 62.100 -0.000 0.000 1.076 67 T CB 0.839 69.707 68.868 -0.000 0.000 0.961 67 T HN 0.157 nan 8.240 nan 0.000 0.490 68 K N 3.155 123.556 120.400 0.001 0.000 3.322 68 K HA 0.176 4.496 4.320 -0.000 0.000 0.291 68 K C 1.113 177.714 176.600 0.002 0.000 1.131 68 K CA 0.301 56.589 56.287 0.002 0.000 1.185 68 K CB -0.527 31.974 32.500 0.002 0.000 1.338 68 K HN 0.731 nan 8.250 nan 0.000 0.380 69 K N -2.061 118.340 120.400 0.002 0.000 2.558 69 K HA 0.145 4.465 4.320 -0.000 0.000 0.215 69 K C 0.509 177.112 176.600 0.004 0.000 1.298 69 K CA -0.214 56.074 56.287 0.003 0.000 1.008 69 K CB 0.349 32.850 32.500 0.002 0.000 1.073 69 K HN 0.039 nan 8.250 nan 0.000 0.606 70 E N 1.593 121.795 120.200 0.004 0.000 2.057 70 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 70 E C 2.043 178.647 176.600 0.006 0.000 0.969 70 E CA 0.975 57.378 56.400 0.005 0.000 0.812 70 E CB -0.062 29.640 29.700 0.003 0.000 0.777 70 E HN 0.425 nan 8.360 nan 0.000 0.455 71 G N 1.373 110.177 108.800 0.006 0.000 2.432 71 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 71 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 71 G C 1.758 176.664 174.900 0.011 0.000 1.135 71 G CA 0.658 45.763 45.100 0.008 0.000 0.767 71 G HN 0.080 nan 8.290 nan 0.000 0.550 72 V N 1.393 121.313 119.914 0.009 0.000 2.343 72 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 72 V C 2.520 178.623 176.094 0.015 0.000 1.051 72 V CA 2.120 64.427 62.300 0.011 0.000 1.036 72 V CB -0.354 31.474 31.823 0.008 0.000 0.654 72 V HN 0.299 nan 8.190 nan 0.000 0.451 73 D N 0.029 120.437 120.400 0.013 0.000 2.117 73 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 73 D C 2.078 178.389 176.300 0.018 0.000 0.982 73 D CA 1.003 55.011 54.000 0.014 0.000 0.828 73 D CB -0.372 40.434 40.800 0.010 0.000 0.967 73 D HN 0.419 nan 8.370 nan 0.000 0.464 74 N N 1.076 119.785 118.700 0.016 0.000 2.069 74 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 74 N C 1.989 177.515 175.510 0.026 0.000 1.031 74 N CA 0.681 53.742 53.050 0.018 0.000 0.852 74 N CB -0.171 38.325 38.487 0.015 0.000 1.018 74 N HN 0.191 nan 8.380 nan 0.000 0.423 75 I N 1.770 122.357 120.570 0.029 0.000 2.127 75 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 75 I C 2.479 178.628 176.117 0.053 0.000 1.075 75 I CA 0.901 62.226 61.300 0.041 0.000 1.334 75 I CB -1.310 36.711 38.000 0.034 0.000 1.040 75 I HN 0.098 nan 8.210 nan 0.000 0.405 76 L N 0.561 121.811 121.223 0.044 0.000 1.989 76 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 76 L C 2.398 179.300 176.870 0.052 0.000 1.071 76 L CA 1.513 56.383 54.840 0.049 0.000 0.749 76 L CB -0.792 41.289 42.059 0.036 0.000 0.890 76 L HN 0.327 nan 8.230 nan 0.000 0.431 77 N N 0.163 118.885 118.700 0.037 0.000 2.166 77 N HA -0.145 4.594 4.740 -0.000 0.000 0.186 77 N C 1.855 177.384 175.510 0.032 0.000 1.019 77 N CA 1.522 54.589 53.050 0.030 0.000 0.856 77 N CB -0.254 38.243 38.487 0.018 0.000 0.993 77 N HN 0.337 nan 8.380 nan 0.000 0.426 78 A N 1.132 123.975 122.820 0.038 0.000 1.933 78 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 78 A C 2.402 180.023 177.584 0.062 0.000 1.175 78 A CA 1.728 53.786 52.037 0.035 0.000 0.628 78 A CB -0.647 18.378 19.000 0.041 0.000 0.814 78 A HN 0.315 nan 8.150 nan 0.000 0.444 79 A N -0.053 122.842 122.820 0.126 0.000 1.877 79 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 79 A C 1.893 179.615 177.584 0.230 0.000 1.186 79 A CA 1.609 53.807 52.037 0.269 0.000 0.620 79 A CB -0.591 18.545 19.000 0.228 0.000 0.822 79 A HN 0.618 nan 8.150 nan 0.000 0.443 80 E N 0.154 120.425 120.200 0.119 0.000 2.160 80 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 80 E C 2.265 178.868 176.600 0.005 0.000 0.991 80 E CA 1.150 57.594 56.400 0.074 0.000 0.810 80 E CB -0.197 29.529 29.700 0.043 0.000 0.742 80 E HN 0.619 nan 8.360 nan 0.000 0.466 81 S N 0.687 116.365 115.700 -0.037 0.000 2.377 81 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 81 S C 1.869 176.359 174.600 -0.182 0.000 1.042 81 S CA 1.607 59.750 58.200 -0.096 0.000 1.086 81 S CB -0.130 63.011 63.200 -0.099 0.000 0.995 81 S HN 0.431 nan 8.310 nan 0.000 0.428 82 A N -1.067 121.521 122.820 -0.386 0.000 2.465 82 A HA 0.547 4.867 4.320 -0.000 0.000 0.255 82 A C 0.668 177.841 177.584 -0.684 0.000 1.274 82 A CA -0.223 51.477 52.037 -0.562 0.000 0.920 82 A CB 0.018 18.592 19.000 -0.710 0.000 1.033 82 A HN 0.428 nan 8.150 nan 0.000 0.516 83 F N -1.391 118.554 119.950 -0.008 0.000 2.831 83 F HA 0.431 4.958 4.527 -0.000 0.000 0.334 83 F C 1.543 177.331 175.800 -0.020 0.000 1.071 83 F CA -0.104 57.888 58.000 -0.014 0.000 1.172 83 F CB -0.078 38.919 39.000 -0.004 0.000 1.054 83 F HN 0.364 nan 8.300 nan 0.000 0.572 84 G N 0.851 109.716 108.800 0.109 0.000 2.562 84 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.250 84 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.250 84 G C 0.946 175.889 174.900 0.071 0.000 1.269 84 G CA 0.231 45.368 45.100 0.062 0.000 0.919 84 G HN 0.279 nan 8.290 nan 0.000 0.574 85 S N -0.070 115.655 115.700 0.043 0.000 2.528 85 S HA 0.065 4.535 4.470 -0.000 0.000 0.219 85 S C 1.244 175.866 174.600 0.038 0.000 0.985 85 S CA 1.026 59.248 58.200 0.036 0.000 0.914 85 S CB -0.477 62.734 63.200 0.019 0.000 0.776 85 S HN 0.524 nan 8.310 nan 0.000 0.526 86 N N 1.736 120.461 118.700 0.042 0.000 3.193 86 N HA 0.220 4.960 4.740 -0.000 0.000 0.312 86 N C -1.133 174.405 175.510 0.046 0.000 1.261 86 N CA 0.120 53.201 53.050 0.052 0.000 1.208 86 N CB 0.035 38.531 38.487 0.014 0.000 1.471 86 N HN 0.414 nan 8.380 nan 0.000 0.548 87 I N 0.409 120.997 120.570 0.029 0.000 2.447 87 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 87 I C -0.423 175.691 176.117 -0.006 0.000 1.023 87 I CA -0.586 60.718 61.300 0.007 0.000 1.083 87 I CB 1.939 39.963 38.000 0.040 0.000 1.245 87 I HN -0.006 nan 8.210 nan 0.000 0.434 88 S N 5.080 120.754 115.700 -0.043 0.000 2.433 88 S HA 0.480 4.950 4.470 -0.000 0.000 0.310 88 S C -0.215 174.520 174.600 0.225 0.000 1.097 88 S CA -0.604 57.577 58.200 -0.033 0.000 1.103 88 S CB 1.669 64.600 63.200 -0.448 0.000 0.992 88 S HN 0.285 nan 8.310 nan 0.000 0.469 89 V N 4.295 124.363 119.914 0.256 0.000 2.432 89 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 89 V C -0.388 175.874 176.094 0.280 0.000 1.043 89 V CA -0.601 61.847 62.300 0.248 0.000 0.925 89 V CB 0.492 32.382 31.823 0.113 0.000 0.985 89 V HN 0.830 nan 8.190 nan 0.000 0.466 90 F N 6.019 125.975 119.950 0.010 0.000 2.405 90 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 90 F C 0.846 176.521 175.800 -0.209 0.000 1.151 90 F CA -1.093 56.707 58.000 -0.334 0.000 1.161 90 F CB 0.158 38.836 39.000 -0.537 0.000 1.245 90 F HN 0.781 nan 8.300 nan 0.000 0.545 91 D N 1.819 122.022 120.400 -0.329 0.000 2.356 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.258 91 D C 1.223 177.390 176.300 -0.221 0.000 1.279 91 D CA -0.181 53.693 54.000 -0.209 0.000 1.016 91 D CB 0.222 40.907 40.800 -0.191 0.000 1.107 91 D HN 0.348 nan 8.370 nan 0.000 0.544 92 S N -0.731 114.874 115.700 -0.158 0.000 2.402 92 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 92 S C 0.774 175.250 174.600 -0.207 0.000 1.030 92 S CA 0.938 59.048 58.200 -0.151 0.000 1.003 92 S CB -0.715 62.425 63.200 -0.100 0.000 0.813 92 S HN 0.441 nan 8.310 nan 0.000 0.477 93 N N 0.308 118.858 118.700 -0.250 0.000 2.476 93 N HA 0.311 5.051 4.740 -0.000 0.000 0.287 93 N C 0.898 176.129 175.510 -0.466 0.000 1.262 93 N CA 0.032 52.927 53.050 -0.259 0.000 0.980 93 N CB 0.035 38.403 38.487 -0.197 0.000 1.163 93 N HN 0.218 nan 8.380 nan 0.000 0.592 94 G N -0.581 108.003 108.800 -0.361 0.000 3.279 94 G HA2 0.009 3.969 3.960 -0.000 0.000 0.230 94 G HA3 0.009 3.969 3.960 -0.000 0.000 0.230 94 G C -0.052 174.430 174.900 -0.696 0.000 1.230 94 G CA -0.226 44.597 45.100 -0.461 0.000 0.891 94 G HN 0.469 nan 8.290 nan 0.000 0.518 95 N N -0.032 118.235 118.700 -0.721 0.000 2.456 95 N HA 0.404 5.144 4.740 -0.000 0.000 0.288 95 N C -1.481 173.685 175.510 -0.572 0.000 1.059 95 N CA -0.653 52.112 53.050 -0.475 0.000 0.946 95 N CB 1.408 39.741 38.487 -0.257 0.000 1.150 95 N HN -0.083 nan 8.380 nan 0.000 0.479 96 F N 2.820 122.595 119.950 -0.292 0.000 2.391 96 F HA 0.375 4.902 4.527 -0.000 0.000 0.359 96 F C 0.369 176.097 175.800 -0.119 0.000 1.122 96 F CA -1.045 56.849 58.000 -0.176 0.000 1.120 96 F CB 0.384 39.349 39.000 -0.059 0.000 1.142 96 F HN 0.298 nan 8.300 nan 0.000 0.483 97 I N 1.495 122.148 120.570 0.138 0.000 2.412 97 I HA 0.606 4.776 4.170 -0.000 0.000 0.296 97 I C 0.278 176.439 176.117 0.073 0.000 0.987 97 I CA -0.742 60.595 61.300 0.061 0.000 1.180 97 I CB 1.575 39.580 38.000 0.007 0.000 1.340 97 I HN 0.487 nan 8.210 nan 0.000 0.455 98 S N 5.804 121.523 115.700 0.031 0.000 2.617 98 S HA 0.312 4.782 4.470 -0.000 0.000 0.255 98 S C 0.081 174.694 174.600 0.023 0.000 1.318 98 S CA -0.680 57.528 58.200 0.014 0.000 0.978 98 S CB 0.896 64.093 63.200 -0.005 0.000 0.961 98 S HN 0.674 nan 8.310 nan 0.000 0.582 99 L N 1.624 122.858 121.223 0.020 0.000 2.474 99 L HA 0.236 4.576 4.340 -0.000 0.000 0.259 99 L C 1.589 178.469 176.870 0.017 0.000 1.232 99 L CA 1.554 56.409 54.840 0.025 0.000 0.821 99 L CB -0.462 41.614 42.059 0.028 0.000 1.108 99 L HN 1.185 nan 8.230 nan 0.000 0.495 100 E N -1.455 118.755 120.200 0.017 0.000 4.924 100 E HA -0.356 3.994 4.350 -0.000 0.000 0.229 100 E C 1.127 177.732 176.600 0.008 0.000 0.912 100 E CA 1.455 57.862 56.400 0.011 0.000 1.857 100 E CB -1.789 27.916 29.700 0.008 0.000 1.787 100 E HN 0.602 nan 8.360 nan 0.000 0.427 101 S N 0.476 116.181 115.700 0.008 0.000 2.406 101 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 101 S C 1.921 176.523 174.600 0.004 0.000 1.020 101 S CA 1.160 59.363 58.200 0.004 0.000 0.965 101 S CB 0.096 63.298 63.200 0.003 0.000 0.798 101 S HN 0.627 nan 8.310 nan 0.000 0.488 102 A N 1.420 124.246 122.820 0.010 0.000 2.072 102 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 102 A C 1.951 179.541 177.584 0.009 0.000 1.156 102 A CA 0.651 52.693 52.037 0.010 0.000 0.701 102 A CB -0.147 18.865 19.000 0.020 0.000 0.816 102 A HN 0.357 nan 8.150 nan 0.000 0.458 103 K N -0.121 120.286 120.400 0.011 0.000 2.155 103 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 103 K C 2.220 178.824 176.600 0.006 0.000 1.052 103 K CA 1.654 57.947 56.287 0.010 0.000 0.948 103 K CB -0.231 32.276 32.500 0.012 0.000 0.728 103 K HN 0.701 nan 8.250 nan 0.000 0.448 104 T N 0.987 115.543 114.554 0.004 0.000 2.639 104 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 104 T C 0.931 175.630 174.700 -0.001 0.000 1.053 104 T CA 0.928 63.029 62.100 0.001 0.000 1.158 104 T CB -0.422 68.445 68.868 -0.000 0.000 0.863 104 T HN 0.131 nan 8.240 nan 0.000 0.413 105 N N 3.262 121.961 118.700 -0.003 0.000 2.816 105 N HA 0.132 4.872 4.740 -0.000 0.000 0.236 105 N C -0.582 174.924 175.510 -0.006 0.000 1.076 105 N CA -0.679 52.368 53.050 -0.005 0.000 0.902 105 N CB 0.365 38.847 38.487 -0.008 0.000 1.149 105 N HN 0.592 nan 8.380 nan 0.000 0.506 109 V N 1.741 121.642 119.914 -0.020 0.000 2.343 109 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 109 V C 0.952 177.038 176.094 -0.014 0.000 1.051 109 V CA 1.470 63.764 62.300 -0.010 0.000 1.036 109 V CB -0.236 31.588 31.823 0.002 0.000 0.654 109 V HN 0.139 nan 8.190 nan 0.000 0.451 110 S N 1.058 116.748 115.700 -0.018 0.000 2.506 110 S HA 0.488 4.958 4.470 -0.000 0.000 0.291 110 S C 0.117 174.693 174.600 -0.040 0.000 1.230 110 S CA 0.201 58.388 58.200 -0.022 0.000 1.107 110 S CB 0.231 63.422 63.200 -0.015 0.000 0.942 110 S HN 0.607 nan 8.310 nan 0.000 0.502 111 A N 3.450 126.240 122.820 -0.049 0.000 2.384 111 A HA 0.797 5.117 4.320 -0.000 0.000 0.312 111 A C 0.367 177.872 177.584 -0.132 0.000 1.113 111 A CA -0.855 51.129 52.037 -0.088 0.000 0.779 111 A CB 1.019 19.995 19.000 -0.041 0.000 1.307 111 A HN 0.758 nan 8.150 nan 0.000 0.436 112 S N 0.740 116.288 115.700 -0.253 0.000 2.634 112 S HA 0.145 4.615 4.470 -0.000 0.000 0.261 112 S C 0.722 175.142 174.600 -0.300 0.000 1.271 112 S CA -0.003 58.009 58.200 -0.314 0.000 0.985 112 S CB 0.432 63.206 63.200 -0.709 0.000 0.968 112 S HN 0.871 nan 8.310 nan 0.000 0.568 113 N N 0.498 119.105 118.700 -0.156 0.000 2.336 113 N HA -0.005 4.735 4.740 -0.000 0.000 0.189 113 N C 0.996 176.499 175.510 -0.011 0.000 1.113 113 N CA 0.130 53.133 53.050 -0.078 0.000 0.858 113 N CB -0.163 38.325 38.487 0.002 0.000 0.970 113 N HN 0.965 nan 8.380 nan 0.000 0.471 114 W N -1.075 120.208 121.300 -0.028 0.000 2.871 114 W HA 0.308 4.968 4.660 -0.000 0.000 0.267 114 W C 1.499 178.018 176.519 0.000 0.000 1.180 114 W CA -0.358 56.977 57.345 -0.016 0.000 1.463 114 W CB -1.006 28.448 29.460 -0.010 0.000 0.966 114 W HN 0.047 nan 8.180 nan 0.000 0.605 115 C N 2.997 121.853 119.300 -0.741 0.000 2.413 115 C HA -0.054 4.406 4.460 -0.000 0.000 0.276 115 C C 3.126 178.051 174.990 -0.108 0.000 1.236 115 C CA 2.755 61.460 59.018 -0.522 0.000 1.735 115 C CB -1.448 25.901 27.740 -0.651 0.000 2.031 115 C HN 0.496 nan 8.230 nan 0.000 0.474 116 G N -0.671 107.939 108.800 -0.317 0.000 2.421 116 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 116 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 116 G C 1.770 176.532 174.900 -0.230 0.000 1.171 116 G CA 1.604 46.297 45.100 -0.680 0.000 0.775 116 G HN 0.554 nan 8.290 nan 0.000 0.543 117 T N 1.675 116.183 114.554 -0.076 0.000 2.746 117 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 117 T C 2.809 177.665 174.700 0.260 0.000 1.039 117 T CA 1.515 63.703 62.100 0.147 0.000 1.142 117 T CB -0.367 68.589 68.868 0.147 0.000 0.866 117 T HN 0.377 nan 8.240 nan 0.000 0.444 118 A N 1.623 124.573 122.820 0.216 0.000 1.877 118 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 118 A C 2.202 179.883 177.584 0.161 0.000 1.186 118 A CA 2.101 54.267 52.037 0.215 0.000 0.620 118 A CB -0.552 18.645 19.000 0.329 0.000 0.822 118 A HN 0.391 nan 8.150 nan 0.000 0.443 119 K N -1.016 119.484 120.400 0.168 0.000 2.009 119 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 119 K C 1.680 178.376 176.600 0.159 0.000 1.049 119 K CA 1.973 58.355 56.287 0.159 0.000 0.929 119 K CB -0.592 32.039 32.500 0.218 0.000 0.714 119 K HN 0.632 nan 8.250 nan 0.000 0.440 120 W N 0.381 121.670 121.300 -0.019 0.000 2.335 120 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 120 W C 1.577 178.095 176.519 -0.002 0.000 1.213 120 W CA 1.838 59.165 57.345 -0.030 0.000 1.274 120 W CB -0.661 28.755 29.460 -0.074 0.000 1.148 120 W HN -0.073 nan 8.180 nan 0.000 0.498 121 V N 1.503 121.315 119.914 -0.170 0.000 2.343 121 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 121 V C 2.685 178.634 176.094 -0.242 0.000 1.051 121 V CA 2.597 64.663 62.300 -0.390 0.000 1.036 121 V CB -1.578 30.160 31.823 -0.143 0.000 0.654 121 V HN 0.443 nan 8.190 nan 0.000 0.451 122 S N -0.410 115.231 115.700 -0.098 0.000 2.442 122 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 122 S C 1.649 176.209 174.600 -0.067 0.000 1.007 122 S CA 1.001 59.164 58.200 -0.060 0.000 0.965 122 S CB -0.177 63.018 63.200 -0.007 0.000 0.773 122 S HN 0.531 nan 8.310 nan 0.000 0.504 123 K N 0.598 120.945 120.400 -0.089 0.000 2.373 123 K HA 0.332 4.652 4.320 -0.000 0.000 0.200 123 K C 0.347 176.881 176.600 -0.109 0.000 1.054 123 K CA 0.084 56.334 56.287 -0.062 0.000 1.065 123 K CB 0.195 32.694 32.500 -0.001 0.000 0.886 123 K HN 0.409 nan 8.250 nan 0.000 0.546 124 N N -0.253 118.299 118.700 -0.246 0.000 2.113 124 N HA 0.253 4.993 4.740 -0.000 0.000 0.223 124 N C 1.166 176.515 175.510 -0.268 0.000 1.310 124 N CA 0.204 53.095 53.050 -0.265 0.000 0.896 124 N CB 1.430 39.686 38.487 -0.385 0.000 1.097 124 N HN 0.071 nan 8.380 nan 0.000 0.507 125 I N -0.449 119.944 120.570 -0.295 0.000 3.685 125 I HA 0.169 4.339 4.170 -0.000 0.000 0.258 125 I C -0.339 175.704 176.117 -0.124 0.000 1.135 125 I CA 0.134 61.310 61.300 -0.206 0.000 1.436 125 I CB 0.805 38.636 38.000 -0.282 0.000 1.670 125 I HN -0.175 nan 8.210 nan 0.000 0.424 126 E N 0.754 120.880 120.200 -0.124 0.000 2.321 126 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 126 E C -0.675 175.888 176.600 -0.063 0.000 0.902 126 E CA -0.143 56.214 56.400 -0.072 0.000 0.758 126 E CB 1.742 31.411 29.700 -0.053 0.000 1.213 126 E HN 0.187 nan 8.360 nan 0.000 0.426 127 E N 2.042 122.217 120.200 -0.040 0.000 2.447 127 E HA 0.154 4.503 4.350 -0.000 0.000 0.195 127 E C -0.447 176.140 176.600 -0.021 0.000 1.028 127 E CA 0.202 56.585 56.400 -0.029 0.000 0.876 127 E CB 0.231 29.920 29.700 -0.019 0.000 0.885 127 E HN 0.339 nan 8.360 nan 0.000 0.500 128 N N 0.633 119.324 118.700 -0.016 0.000 2.664 128 N HA 0.206 4.946 4.740 -0.000 0.000 0.257 128 N C -1.097 174.412 175.510 -0.001 0.000 1.108 128 N CA -0.428 52.620 53.050 -0.004 0.000 0.822 128 N CB 1.272 39.766 38.487 0.012 0.000 1.199 128 N HN 0.120 nan 8.380 nan 0.000 0.529 129 C N -0.656 118.635 119.300 -0.015 0.000 3.266 129 C HA 0.632 5.092 4.460 -0.000 0.000 0.369 129 C C -1.548 173.419 174.990 -0.038 0.000 1.580 129 C CA -1.036 57.975 59.018 -0.012 0.000 1.165 129 C CB 0.391 28.119 27.740 -0.020 0.000 1.835 129 C HN 0.442 nan 8.230 nan 0.000 0.433 130 I N 1.700 122.240 120.570 -0.049 0.000 2.447 130 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 130 I C -0.746 175.324 176.117 -0.077 0.000 1.023 130 I CA -0.416 60.835 61.300 -0.083 0.000 1.083 130 I CB 1.650 39.578 38.000 -0.119 0.000 1.245 130 I HN 0.705 nan 8.210 nan 0.000 0.434 131 L N 8.718 129.905 121.223 -0.061 0.000 2.305 131 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 131 L C -0.834 176.007 176.870 -0.049 0.000 1.085 131 L CA 0.080 54.905 54.840 -0.024 0.000 0.813 131 L CB 1.266 43.345 42.059 0.032 0.000 1.157 131 L HN 0.350 nan 8.230 nan 0.000 0.436 132 V N 5.284 125.175 119.914 -0.038 0.000 2.409 132 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 132 V C -0.588 175.502 176.094 -0.007 0.000 1.017 132 V CA -0.528 61.742 62.300 -0.050 0.000 0.841 132 V CB 1.188 32.959 31.823 -0.087 0.000 1.003 132 V HN 0.896 nan 8.190 nan 0.000 0.426 136 S N -1.286 114.417 115.700 0.004 0.000 2.470 136 S HA 0.144 4.614 4.470 -0.000 0.000 0.225 136 S C 1.513 176.101 174.600 -0.020 0.000 1.006 136 S CA 2.202 60.404 58.200 0.004 0.000 0.934 136 S CB 0.095 63.294 63.200 -0.001 0.000 0.778 136 S HN 0.580 nan 8.310 nan 0.000 0.517 137 T N 1.034 115.555 114.554 -0.056 0.000 3.057 137 T HA 0.244 4.594 4.350 -0.000 0.000 0.254 137 T C 0.558 175.109 174.700 -0.249 0.000 0.965 137 T CA 0.689 62.719 62.100 -0.116 0.000 0.978 137 T CB 0.605 69.409 68.868 -0.107 0.000 1.169 137 T HN 0.675 nan 8.240 nan 0.000 0.489 138 T N 0.757 115.158 114.554 -0.255 0.000 2.916 138 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 138 T C -0.992 173.639 174.700 -0.116 0.000 1.055 138 T CA -0.637 61.274 62.100 -0.314 0.000 1.009 138 T CB 2.086 70.688 68.868 -0.444 0.000 1.118 138 T HN -0.110 nan 8.240 nan 0.000 0.497 139 T N 2.307 116.811 114.554 -0.083 0.000 2.809 139 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 139 T C -1.174 173.488 174.700 -0.063 0.000 0.992 139 T CA -0.724 61.362 62.100 -0.023 0.000 0.957 139 T CB 0.938 69.828 68.868 0.036 0.000 0.942 139 T HN 0.604 nan 8.240 nan 0.000 0.439 140 D N 2.965 123.322 120.400 -0.073 0.000 2.193 140 D HA 0.403 5.043 4.640 -0.000 0.000 0.244 140 D C -0.191 176.008 176.300 -0.168 0.000 1.064 140 D CA -0.287 53.607 54.000 -0.177 0.000 0.845 140 D CB 1.915 42.604 40.800 -0.185 0.000 1.148 140 D HN 0.434 nan 8.370 nan 0.000 0.464 141 I N 3.351 123.790 120.570 -0.218 0.000 2.495 141 I HA 0.218 4.388 4.170 -0.000 0.000 0.277 141 I C -0.465 175.511 176.117 -0.234 0.000 1.045 141 I CA -0.884 60.313 61.300 -0.172 0.000 1.135 141 I CB 0.727 38.662 38.000 -0.108 0.000 1.241 141 I HN 0.196 nan 8.210 nan 0.000 0.469 142 I N 5.402 125.829 120.570 -0.238 0.000 2.382 142 I HA 0.613 4.783 4.170 -0.000 0.000 0.286 142 I C -2.675 173.330 176.117 -0.187 0.000 1.002 142 I CA -2.445 58.691 61.300 -0.272 0.000 1.135 142 I CB 1.166 38.965 38.000 -0.335 0.000 1.288 142 I HN 0.140 nan 8.210 nan 0.000 0.448 143 P HA 0.345 nan 4.420 nan 0.000 0.276 143 P C -0.756 176.391 177.300 -0.254 0.000 1.230 143 P CA 0.068 62.989 63.100 -0.298 0.000 0.776 143 P CB 1.406 32.720 31.700 -0.643 0.000 0.888 144 I N 3.082 123.550 120.570 -0.169 0.000 2.410 144 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 144 I C -0.368 175.694 176.117 -0.093 0.000 1.009 144 I CA -0.981 60.257 61.300 -0.104 0.000 1.111 144 I CB 2.200 40.169 38.000 -0.051 0.000 1.262 144 I HN 0.007 nan 8.210 nan 0.000 0.443 145 V N 5.609 125.473 119.914 -0.083 0.000 2.531 145 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 145 V C 0.181 176.270 176.094 -0.009 0.000 1.034 145 V CA -0.556 61.724 62.300 -0.034 0.000 0.865 145 V CB 1.615 33.427 31.823 -0.018 0.000 0.995 145 V HN 0.794 nan 8.190 nan 0.000 0.424 146 E N 3.409 123.611 120.200 0.003 0.000 2.539 146 E HA -0.275 4.075 4.350 -0.000 0.000 0.253 146 E C 1.252 177.853 176.600 0.001 0.000 1.145 146 E CA 1.213 57.617 56.400 0.006 0.000 0.738 146 E CB -1.409 28.299 29.700 0.014 0.000 1.308 146 E HN 1.681 nan 8.360 nan 0.000 0.409 147 G N -1.017 107.779 108.800 -0.006 0.000 2.179 147 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 147 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 147 G C 0.153 175.054 174.900 0.002 0.000 0.977 147 G CA 0.806 45.903 45.100 -0.006 0.000 0.641 147 G HN 0.148 nan 8.290 nan 0.000 0.533 148 K N 0.180 120.580 120.400 -0.001 0.000 2.259 148 K HA 0.656 4.976 4.320 -0.000 0.000 0.249 148 K C 0.103 176.702 176.600 -0.003 0.000 0.942 148 K CA -0.855 55.436 56.287 0.007 0.000 0.816 148 K CB 2.446 34.952 32.500 0.009 0.000 1.155 148 K HN 0.133 nan 8.250 nan 0.000 0.428 149 V N 2.113 122.043 119.914 0.027 0.000 2.427 149 V HA 0.077 4.197 4.120 -0.000 0.000 0.268 149 V C 0.822 176.920 176.094 0.007 0.000 1.046 149 V CA -0.391 61.932 62.300 0.039 0.000 0.970 149 V CB 1.142 33.053 31.823 0.148 0.000 1.001 149 V HN 0.537 nan 8.190 nan 0.000 0.476 150 V N 5.282 125.143 119.914 -0.088 0.000 3.043 150 V HA 0.530 4.650 4.120 -0.000 0.000 0.357 150 V C 1.003 177.025 176.094 -0.121 0.000 1.372 150 V CA 0.321 62.556 62.300 -0.108 0.000 1.214 150 V CB 0.041 31.752 31.823 -0.187 0.000 1.224 150 V HN 0.929 nan 8.190 nan 0.000 0.507 151 A N 0.391 123.157 122.820 -0.091 0.000 2.332 151 A HA 0.590 4.910 4.320 -0.000 0.000 0.258 151 A C 0.402 177.983 177.584 -0.004 0.000 1.087 151 A CA -0.339 51.627 52.037 -0.118 0.000 0.802 151 A CB 0.265 19.083 19.000 -0.304 0.000 1.042 151 A HN 0.462 nan 8.150 nan 0.000 0.489 152 E N 0.696 120.895 120.200 -0.003 0.000 2.409 152 E HA 0.065 4.415 4.350 -0.000 0.000 0.257 152 E C 0.718 177.380 176.600 0.104 0.000 1.150 152 E CA -0.012 56.417 56.400 0.049 0.000 0.942 152 E CB 0.505 30.227 29.700 0.037 0.000 0.979 152 E HN 0.644 nan 8.360 nan 0.000 0.447 153 K N 0.298 120.766 120.400 0.113 0.000 1.974 153 K HA -0.041 4.279 4.320 -0.000 0.000 0.211 153 K C 1.157 177.855 176.600 0.164 0.000 1.039 153 K CA 1.334 57.710 56.287 0.148 0.000 0.947 153 K CB -0.523 32.032 32.500 0.093 0.000 0.735 153 K HN 0.695 nan 8.250 nan 0.000 0.441 154 T N 0.080 114.698 114.554 0.108 0.000 2.828 154 T HA 0.025 4.375 4.350 -0.000 0.000 0.290 154 T C 0.703 175.466 174.700 0.106 0.000 1.019 154 T CA -0.697 61.464 62.100 0.101 0.000 1.031 154 T CB 0.753 69.660 68.868 0.065 0.000 1.001 154 T HN 0.019 nan 8.240 nan 0.000 0.531 155 D N 0.157 120.623 120.400 0.109 0.000 2.117 155 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 155 D C 1.962 178.302 176.300 0.068 0.000 0.987 155 D CA 0.852 54.916 54.000 0.105 0.000 0.829 155 D CB -0.365 40.508 40.800 0.121 0.000 0.961 155 D HN 0.452 nan 8.370 nan 0.000 0.460 156 L N 1.485 122.740 121.223 0.053 0.000 2.012 156 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 156 L C 1.888 178.770 176.870 0.019 0.000 1.073 156 L CA 1.829 56.688 54.840 0.031 0.000 0.748 156 L CB -0.579 41.494 42.059 0.023 0.000 0.891 156 L HN -0.057 nan 8.230 nan 0.000 0.431 157 E N -0.697 119.519 120.200 0.026 0.000 2.110 157 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 157 E C 2.274 178.876 176.600 0.004 0.000 0.988 157 E CA 1.270 57.682 56.400 0.019 0.000 0.804 157 E CB -0.121 29.599 29.700 0.033 0.000 0.745 157 E HN 0.504 nan 8.360 nan 0.000 0.458 158 R N 0.293 120.795 120.500 0.002 0.000 2.115 158 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 158 R C 1.114 177.388 176.300 -0.044 0.000 1.100 158 R CA 0.256 56.334 56.100 -0.038 0.000 0.980 158 R CB -0.171 30.084 30.300 -0.076 0.000 0.875 158 R HN 0.089 nan 8.270 nan 0.000 0.445 162 H N 0.268 119.342 119.070 0.006 0.000 2.861 162 H HA -0.151 4.404 4.556 -0.000 0.000 0.289 162 H C 0.604 175.911 175.328 -0.036 0.000 1.176 162 H CA 1.552 57.598 56.048 -0.003 0.000 1.146 162 H CB -1.376 28.392 29.762 0.009 0.000 1.330 162 H HN 0.456 nan 8.280 nan 0.000 0.379 163 E N -0.371 119.826 120.200 -0.005 0.000 2.476 163 E HA 0.222 4.572 4.350 -0.000 0.000 0.199 163 E C -0.133 176.366 176.600 -0.168 0.000 1.021 163 E CA -0.009 56.325 56.400 -0.110 0.000 0.907 163 E CB 0.834 30.434 29.700 -0.167 0.000 0.974 163 E HN 0.172 nan 8.360 nan 0.000 0.489 164 L N 1.364 122.534 121.223 -0.088 0.000 2.439 164 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 164 L C -1.938 174.937 176.870 0.008 0.000 0.972 164 L CA -1.083 53.717 54.840 -0.066 0.000 0.836 164 L CB 1.785 43.825 42.059 -0.032 0.000 1.255 164 L HN -0.101 nan 8.230 nan 0.000 0.404 165 L N 4.989 126.220 121.223 0.015 0.000 2.349 165 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 165 L C -1.400 175.519 176.870 0.081 0.000 0.996 165 L CA -0.129 54.762 54.840 0.084 0.000 0.825 165 L CB 1.527 43.638 42.059 0.087 0.000 1.243 165 L HN 0.619 nan 8.230 nan 0.000 0.412 166 Y N 5.071 125.408 120.300 0.062 0.000 2.851 166 Y HA 0.501 5.051 4.550 -0.000 0.000 0.369 166 Y C -0.568 175.306 175.900 -0.043 0.000 1.226 166 Y CA 0.146 58.243 58.100 -0.006 0.000 1.949 166 Y CB 0.100 38.521 38.460 -0.066 0.000 2.059 166 Y HN 0.384 nan 8.280 nan 0.000 0.420 167 V N 0.743 120.683 119.914 0.043 0.000 2.760 167 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 167 V C 0.240 176.327 176.094 -0.011 0.000 1.077 167 V CA -0.715 61.576 62.300 -0.014 0.000 0.910 167 V CB 1.749 33.575 31.823 0.006 0.000 1.008 167 V HN 0.481 nan 8.190 nan 0.000 0.424 168 G N 1.408 110.170 108.800 -0.064 0.000 2.730 168 G HA2 0.513 4.473 3.960 -0.000 0.000 0.289 168 G HA3 0.513 4.473 3.960 -0.000 0.000 0.289 168 G C 0.537 175.522 174.900 0.141 0.000 1.341 168 G CA 0.138 45.260 45.100 0.037 0.000 0.932 168 G HN 0.555 nan 8.290 nan 0.000 0.481 169 T N 0.318 115.008 114.554 0.226 0.000 2.915 169 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 169 T C 1.922 176.710 174.700 0.147 0.000 1.071 169 T CA 1.223 63.523 62.100 0.333 0.000 1.132 169 T CB -0.161 68.827 68.868 0.201 0.000 0.878 169 T HN 0.237 nan 8.240 nan 0.000 0.479 170 L N -0.973 120.252 121.223 0.003 0.000 2.641 170 L HA 0.323 4.663 4.340 -0.000 0.000 0.207 170 L C 2.276 179.073 176.870 -0.123 0.000 1.049 170 L CA 0.041 54.816 54.840 -0.109 0.000 0.866 170 L CB 0.041 42.041 42.059 -0.098 0.000 1.264 170 L HN -0.116 nan 8.230 nan 0.000 0.483 171 R N -0.047 120.415 120.500 -0.063 0.000 2.310 171 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 171 R C -0.025 176.263 176.300 -0.021 0.000 0.933 171 R CA 0.101 56.191 56.100 -0.017 0.000 1.054 171 R CB -0.120 30.187 30.300 0.012 0.000 0.985 171 R HN 0.157 nan 8.270 nan 0.000 0.489 172 T N 3.696 118.187 114.554 -0.104 0.000 2.799 172 T HA 0.129 4.479 4.350 -0.000 0.000 0.296 172 T C -2.377 172.262 174.700 -0.102 0.000 0.947 172 T CA -1.205 60.816 62.100 -0.133 0.000 1.141 172 T CB 1.129 69.849 68.868 -0.246 0.000 0.891 172 T HN -0.100 nan 8.240 nan 0.000 0.533 173 P HA 0.177 nan 4.420 nan 0.000 0.267 173 P C 0.953 178.210 177.300 -0.073 0.000 1.205 173 P CA -0.143 62.976 63.100 0.031 0.000 0.765 173 P CB 0.373 32.131 31.700 0.097 0.000 0.828 174 I N 2.102 122.570 120.570 -0.171 0.000 2.248 174 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 174 I C 2.047 177.986 176.117 -0.297 0.000 1.107 174 I CA 2.140 63.226 61.300 -0.356 0.000 1.373 174 I CB -0.529 37.149 38.000 -0.537 0.000 1.055 174 I HN 0.410 nan 8.210 nan 0.000 0.418 175 S N -0.638 114.998 115.700 -0.106 0.000 2.507 175 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 175 S C 1.971 176.614 174.600 0.071 0.000 0.988 175 S CA 0.699 58.916 58.200 0.029 0.000 0.944 175 S CB -0.773 62.459 63.200 0.053 0.000 0.762 175 S HN 0.548 nan 8.310 nan 0.000 0.526 176 H N 1.292 120.339 119.070 -0.038 0.000 2.491 176 H HA 0.129 4.685 4.556 -0.000 0.000 0.290 176 H C 1.589 176.920 175.328 0.004 0.000 1.050 176 H CA 1.299 57.332 56.048 -0.024 0.000 1.309 176 H CB -0.049 29.684 29.762 -0.049 0.000 1.392 176 H HN 0.451 nan 8.280 nan 0.000 0.554 177 L N -0.199 121.043 121.223 0.033 0.000 2.395 177 L HA 0.130 4.470 4.340 -0.000 0.000 0.218 177 L C 0.821 177.784 176.870 0.155 0.000 1.130 177 L CA 0.576 55.465 54.840 0.082 0.000 0.826 177 L CB 0.256 42.422 42.059 0.180 0.000 0.941 177 L HN 0.320 nan 8.230 nan 0.000 0.451 178 G N 0.063 108.977 108.800 0.190 0.000 2.341 178 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.300 178 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.300 178 G C -0.482 174.526 174.900 0.181 0.000 1.706 178 G CA -0.453 44.735 45.100 0.148 0.000 0.916 178 G HN 0.084 nan 8.290 nan 0.000 0.716 179 N N -0.616 118.139 118.700 0.090 0.000 2.383 179 N HA 0.177 4.917 4.740 -0.000 0.000 0.192 179 N C 0.702 176.260 175.510 0.079 0.000 1.141 179 N CA 0.672 53.776 53.050 0.089 0.000 0.851 179 N CB 0.623 39.139 38.487 0.048 0.000 0.976 179 N HN 0.866 nan 8.380 nan 0.000 0.465 180 T N -2.942 111.646 114.554 0.056 0.000 2.916 180 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 180 T C -1.089 173.577 174.700 -0.056 0.000 1.119 180 T CA -0.919 61.194 62.100 0.020 0.000 1.008 180 T CB 1.647 70.522 68.868 0.011 0.000 1.129 180 T HN 0.022 nan 8.240 nan 0.000 0.480 181 I N 1.147 121.676 120.570 -0.068 0.000 2.802 181 I HA 0.644 4.814 4.170 -0.000 0.000 0.298 181 I C -0.323 175.774 176.117 -0.033 0.000 1.176 181 I CA -0.329 60.865 61.300 -0.178 0.000 1.025 181 I CB 2.521 40.312 38.000 -0.349 0.000 1.243 181 I HN 0.887 nan 8.210 nan 0.000 0.424 182 S N 5.941 121.622 115.700 -0.032 0.000 2.481 182 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 182 S C -0.969 173.712 174.600 0.135 0.000 1.247 182 S CA -0.018 58.205 58.200 0.038 0.000 1.053 182 S CB -0.225 62.978 63.200 0.007 0.000 0.925 182 S HN 0.408 nan 8.310 nan 0.000 0.491 183 F N 5.101 125.042 119.950 -0.015 0.000 2.539 183 F HA 0.463 4.990 4.527 -0.000 0.000 0.318 183 F C 0.338 176.141 175.800 0.005 0.000 1.135 183 F CA -0.928 57.073 58.000 0.002 0.000 0.915 183 F CB 1.029 40.037 39.000 0.014 0.000 1.176 183 F HN 0.800 nan 8.300 nan 0.000 0.440 184 K N 4.578 124.578 120.400 -0.665 0.000 3.071 184 K HA -0.214 4.106 4.320 -0.000 0.000 0.262 184 K C 0.924 177.388 176.600 -0.228 0.000 0.977 184 K CA 0.926 56.892 56.287 -0.535 0.000 0.721 184 K CB -1.670 30.376 32.500 -0.756 0.000 1.293 184 K HN 1.424 nan 8.250 nan 0.000 0.475 185 G N -1.266 107.457 108.800 -0.128 0.000 2.179 185 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 185 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 185 G C 0.090 174.976 174.900 -0.023 0.000 0.977 185 G CA 0.239 45.303 45.100 -0.060 0.000 0.641 185 G HN 0.942 nan 8.290 nan 0.000 0.533 186 V N -1.738 118.177 119.914 0.001 0.000 2.680 186 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 186 V C -0.127 176.005 176.094 0.063 0.000 1.052 186 V CA -0.769 61.551 62.300 0.033 0.000 0.908 186 V CB 2.053 33.902 31.823 0.044 0.000 1.001 186 V HN 0.265 nan 8.190 nan 0.000 0.431 187 D N 3.233 123.659 120.400 0.043 0.000 2.382 187 D HA 0.352 4.992 4.640 -0.000 0.000 0.259 187 D C 0.014 176.348 176.300 0.057 0.000 1.224 187 D CA 0.732 54.756 54.000 0.039 0.000 0.894 187 D CB 0.699 41.512 40.800 0.021 0.000 1.127 187 D HN 0.867 nan 8.370 nan 0.000 0.487 188 T N 4.129 118.723 114.554 0.068 0.000 2.824 188 T HA 0.339 4.689 4.350 -0.000 0.000 0.282 188 T C -0.078 174.649 174.700 0.045 0.000 0.993 188 T CA -1.000 61.142 62.100 0.070 0.000 0.967 188 T CB 0.919 69.853 68.868 0.110 0.000 0.960 188 T HN 0.305 nan 8.240 nan 0.000 0.441 189 N N 1.764 120.488 118.700 0.040 0.000 2.482 189 N HA 0.400 5.140 4.740 -0.000 0.000 0.260 189 N C -0.035 175.503 175.510 0.046 0.000 1.236 189 N CA -0.375 52.700 53.050 0.040 0.000 0.938 189 N CB 0.928 39.437 38.487 0.035 0.000 1.128 189 N HN 0.557 nan 8.380 nan 0.000 0.448 190 V N -2.165 117.790 119.914 0.068 0.000 2.960 190 V HA 0.606 4.726 4.120 -0.000 0.000 0.315 190 V C 0.429 176.574 176.094 0.085 0.000 1.087 190 V CA -1.017 61.336 62.300 0.088 0.000 0.982 190 V CB 1.698 33.615 31.823 0.156 0.000 1.039 190 V HN 0.603 nan 8.190 nan 0.000 0.437 191 S N 1.352 117.116 115.700 0.107 0.000 2.579 191 S HA 0.259 4.729 4.470 -0.000 0.000 0.275 191 S C 1.262 175.901 174.600 0.065 0.000 1.345 191 S CA 0.187 58.456 58.200 0.116 0.000 1.031 191 S CB 1.016 64.364 63.200 0.247 0.000 0.892 191 S HN 1.767 nan 8.310 nan 0.000 0.529 192 S N 2.196 117.905 115.700 0.015 0.000 2.535 192 S HA 0.218 4.688 4.470 -0.000 0.000 0.214 192 S C 0.204 174.743 174.600 -0.102 0.000 0.980 192 S CA -0.444 57.743 58.200 -0.021 0.000 0.907 192 S CB -0.137 63.054 63.200 -0.015 0.000 0.790 192 S HN 0.728 nan 8.310 nan 0.000 0.510 193 E N 1.595 121.661 120.200 -0.225 0.000 2.404 193 E HA 0.056 4.406 4.350 -0.000 0.000 0.261 193 E C -0.949 175.303 176.600 -0.580 0.000 1.074 193 E CA -0.272 55.816 56.400 -0.519 0.000 0.917 193 E CB 0.287 29.387 29.700 -1.000 0.000 0.965 193 E HN 0.469 nan 8.360 nan 0.000 0.433 194 Y N 2.719 122.673 120.300 -0.577 0.000 2.640 194 Y HA 0.019 4.569 4.550 -0.000 0.000 0.355 194 Y C -0.173 175.527 175.900 -0.333 0.000 1.088 194 Y CA 0.096 57.991 58.100 -0.342 0.000 1.443 194 Y CB -0.372 37.971 38.460 -0.196 0.000 1.224 194 Y HN 0.361 nan 8.280 nan 0.000 0.516 195 F N 2.421 122.206 119.950 -0.275 0.000 2.581 195 F HA 0.547 5.074 4.527 -0.000 0.000 0.278 195 F C 0.777 176.382 175.800 -0.324 0.000 1.000 195 F CA 0.076 57.919 58.000 -0.262 0.000 1.230 195 F CB -0.264 38.659 39.000 -0.128 0.000 1.008 195 F HN 0.426 nan 8.300 nan 0.000 0.695 196 A N 0.756 123.506 122.820 -0.115 0.000 2.498 196 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 196 A C -0.830 176.645 177.584 -0.183 0.000 1.075 196 A CA -0.557 51.399 52.037 -0.135 0.000 0.714 196 A CB 1.513 20.474 19.000 -0.065 0.000 1.299 196 A HN 0.201 nan 8.150 nan 0.000 0.407 197 I N -2.025 118.458 120.570 -0.144 0.000 3.206 197 I HA 0.612 4.782 4.170 -0.000 0.000 0.313 197 I C 1.172 177.185 176.117 -0.172 0.000 1.103 197 I CA -0.365 60.851 61.300 -0.141 0.000 0.985 197 I CB 1.752 39.705 38.000 -0.079 0.000 1.240 197 I HN 0.634 nan 8.210 nan 0.000 0.464 198 T N -0.751 113.660 114.554 -0.238 0.000 2.849 198 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 198 T C 1.764 176.395 174.700 -0.114 0.000 1.066 198 T CA 1.245 63.182 62.100 -0.272 0.000 1.130 198 T CB -0.565 67.942 68.868 -0.602 0.000 0.864 198 T HN 0.769 nan 8.240 nan 0.000 0.481 199 A N 2.490 125.155 122.820 -0.259 0.000 1.940 199 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 199 A C 2.221 179.596 177.584 -0.348 0.000 1.176 199 A CA 1.781 53.504 52.037 -0.523 0.000 0.631 199 A CB -0.742 17.469 19.000 -1.314 0.000 0.814 199 A HN 0.497 nan 8.150 nan 0.000 0.446 200 D N -0.009 120.307 120.400 -0.140 0.000 2.117 200 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 200 D C 1.921 178.271 176.300 0.083 0.000 0.987 200 D CA 1.262 55.312 54.000 0.083 0.000 0.829 200 D CB -0.309 40.539 40.800 0.080 0.000 0.961 200 D HN 0.545 nan 8.370 nan 0.000 0.460 201 I N 0.960 121.581 120.570 0.086 0.000 2.202 201 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 201 I C 2.417 178.637 176.117 0.172 0.000 1.091 201 I CA 0.720 62.125 61.300 0.174 0.000 1.368 201 I CB -0.168 38.023 38.000 0.317 0.000 1.058 201 I HN -0.120 nan 8.210 nan 0.000 0.410 202 S N 0.402 116.225 115.700 0.205 0.000 2.370 202 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 202 S C 2.070 176.709 174.600 0.064 0.000 1.033 202 S CA 1.221 59.511 58.200 0.149 0.000 1.011 202 S CB -0.272 63.028 63.200 0.166 0.000 0.852 202 S HN 0.224 nan 8.310 nan 0.000 0.457 203 V N 1.153 121.114 119.914 0.078 0.000 2.379 203 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 203 V C 2.273 178.405 176.094 0.064 0.000 1.044 203 V CA 1.189 63.547 62.300 0.098 0.000 1.036 203 V CB -0.551 31.389 31.823 0.195 0.000 0.664 203 V HN 0.331 nan 8.190 nan 0.000 0.453 204 V N -0.044 119.909 119.914 0.064 0.000 2.407 204 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 204 V C 1.907 178.000 176.094 -0.002 0.000 1.055 204 V CA 1.671 63.996 62.300 0.041 0.000 1.049 204 V CB -0.436 31.422 31.823 0.057 0.000 0.662 204 V HN 0.466 nan 8.190 nan 0.000 0.455 205 L N -0.549 120.648 121.223 -0.044 0.000 2.628 205 L HA 0.222 4.562 4.340 -0.000 0.000 0.229 205 L C 0.680 177.473 176.870 -0.129 0.000 1.137 205 L CA 0.171 54.929 54.840 -0.137 0.000 0.909 205 L CB -0.463 41.400 42.059 -0.326 0.000 1.137 205 L HN 0.398 nan 8.230 nan 0.000 0.470 206 E N -0.020 120.146 120.200 -0.058 0.000 2.389 206 E HA -0.213 4.137 4.350 -0.000 0.000 0.243 206 E C 0.526 177.099 176.600 -0.045 0.000 1.154 206 E CA 0.029 56.408 56.400 -0.035 0.000 0.723 206 E CB -0.651 29.031 29.700 -0.031 0.000 1.261 206 E HN 0.336 nan 8.360 nan 0.000 0.390 207 K N -0.399 119.971 120.400 -0.050 0.000 2.356 207 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 207 K C 0.925 177.530 176.600 0.008 0.000 1.037 207 K CA 1.095 57.359 56.287 -0.037 0.000 1.014 207 K CB 0.765 33.233 32.500 -0.054 0.000 0.815 207 K HN 0.329 nan 8.250 nan 0.000 0.507 208 V N -1.952 117.978 119.914 0.026 0.000 3.147 208 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 208 V C -0.141 175.986 176.094 0.055 0.000 1.209 208 V CA -1.102 61.225 62.300 0.045 0.000 1.023 208 V CB 1.599 33.457 31.823 0.058 0.000 1.059 208 V HN 0.167 nan 8.190 nan 0.000 0.435 209 T N -1.020 113.571 114.554 0.061 0.000 2.816 209 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 209 T C 1.073 175.833 174.700 0.099 0.000 0.993 209 T CA 0.611 62.750 62.100 0.065 0.000 0.994 209 T CB 0.969 69.869 68.868 0.053 0.000 1.025 209 T HN 0.891 nan 8.240 nan 0.000 0.529 210 T N 0.809 115.418 114.554 0.092 0.000 2.833 210 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 210 T C 1.713 176.482 174.700 0.114 0.000 1.054 210 T CA 1.517 63.684 62.100 0.112 0.000 1.135 210 T CB -0.390 68.514 68.868 0.060 0.000 0.869 210 T HN 0.697 nan 8.240 nan 0.000 0.466 211 E N 1.314 121.564 120.200 0.083 0.000 2.204 211 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 211 E C 1.938 178.599 176.600 0.103 0.000 0.989 211 E CA 0.764 57.209 56.400 0.076 0.000 0.824 211 E CB -0.157 29.576 29.700 0.055 0.000 0.756 211 E HN 0.583 nan 8.360 nan 0.000 0.477 212 E N -0.610 119.659 120.200 0.116 0.000 2.502 212 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 212 E C -0.167 176.529 176.600 0.161 0.000 1.062 212 E CA -0.114 56.356 56.400 0.117 0.000 0.867 212 E CB 0.036 29.790 29.700 0.090 0.000 0.888 212 E HN 0.349 nan 8.360 nan 0.000 0.510 213 Y N 2.030 122.356 120.300 0.043 0.000 2.636 213 Y HA 0.006 4.556 4.550 -0.000 0.000 0.334 213 Y C 1.125 177.047 175.900 0.037 0.000 1.286 213 Y CA -0.442 57.684 58.100 0.043 0.000 1.688 213 Y CB 0.137 38.620 38.460 0.038 0.000 1.662 213 Y HN 0.013 nan 8.280 nan 0.000 0.465 214 T N -1.175 113.543 114.554 0.272 0.000 3.065 214 T HA 0.002 4.352 4.350 -0.000 0.000 0.252 214 T C 0.873 175.674 174.700 0.168 0.000 1.099 214 T CA 0.171 62.376 62.100 0.175 0.000 1.063 214 T CB -0.992 67.939 68.868 0.106 0.000 0.948 214 T HN 0.577 nan 8.240 nan 0.000 0.506 215 C N 1.629 121.062 119.300 0.222 0.000 2.480 215 C HA 0.569 5.029 4.460 -0.000 0.000 0.358 215 C C 0.207 175.332 174.990 0.224 0.000 1.309 215 C CA -1.611 57.515 59.018 0.179 0.000 2.465 215 C CB 0.180 28.005 27.740 0.142 0.000 2.379 215 C HN 0.319 nan 8.230 nan 0.000 0.642 216 D N 1.855 122.352 120.400 0.162 0.000 2.414 216 D HA 0.275 4.915 4.640 -0.000 0.000 0.242 216 D C 0.651 177.068 176.300 0.195 0.000 1.129 216 D CA 0.636 54.718 54.000 0.136 0.000 0.885 216 D CB 1.005 41.870 40.800 0.109 0.000 1.198 216 D HN 0.882 nan 8.370 nan 0.000 0.437 217 T N -0.583 114.033 114.554 0.103 0.000 2.913 217 T HA 0.219 4.569 4.350 -0.000 0.000 0.297 217 T C -1.781 172.975 174.700 0.094 0.000 1.029 217 T CA -1.436 60.725 62.100 0.101 0.000 1.104 217 T CB 1.270 70.094 68.868 -0.073 0.000 0.964 217 T HN 0.020 nan 8.240 nan 0.000 0.532 218 P HA -0.069 nan 4.420 nan 0.000 0.218 218 P C 0.868 178.183 177.300 0.024 0.000 1.148 218 P CA 1.042 64.091 63.100 -0.085 0.000 0.822 218 P CB 0.017 31.412 31.700 -0.508 0.000 0.784 219 D N -2.916 117.495 120.400 0.018 0.000 2.395 219 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 219 D C 1.302 177.618 176.300 0.027 0.000 1.110 219 D CA 0.263 54.285 54.000 0.037 0.000 0.835 219 D CB -0.787 40.025 40.800 0.021 0.000 0.965 219 D HN 0.155 nan 8.370 nan 0.000 0.505 220 G N 0.301 109.115 108.800 0.023 0.000 2.162 220 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 220 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 220 G C 0.355 175.245 174.900 -0.018 0.000 0.976 220 G CA 0.648 45.754 45.100 0.010 0.000 0.655 220 G HN 0.495 nan 8.290 nan 0.000 0.533 221 K N -0.139 120.240 120.400 -0.034 0.000 2.632 221 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 221 K C 1.344 177.886 176.600 -0.097 0.000 1.028 221 K CA -0.443 55.813 56.287 -0.052 0.000 1.045 221 K CB 0.277 32.752 32.500 -0.042 0.000 1.400 221 K HN 0.256 nan 8.250 nan 0.000 0.522 222 G N -0.085 108.658 108.800 -0.095 0.000 2.664 222 G HA2 0.041 4.001 3.960 -0.000 0.000 0.242 222 G HA3 0.041 4.001 3.960 -0.000 0.000 0.242 222 G C 0.545 175.315 174.900 -0.217 0.000 1.225 222 G CA -0.172 44.850 45.100 -0.130 0.000 0.849 222 G HN 0.616 nan 8.290 nan 0.000 0.581 223 T N -2.073 112.319 114.554 -0.271 0.000 3.105 223 T HA 0.151 4.501 4.350 -0.000 0.000 0.253 223 T C 0.568 175.200 174.700 -0.113 0.000 1.047 223 T CA 0.179 62.033 62.100 -0.411 0.000 0.944 223 T CB -0.236 68.280 68.868 -0.587 0.000 1.016 223 T HN 0.649 nan 8.240 nan 0.000 0.544 224 D N 1.164 121.526 120.400 -0.063 0.000 2.371 224 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 224 D C 1.105 177.418 176.300 0.023 0.000 1.218 224 D CA -0.628 53.369 54.000 -0.006 0.000 0.945 224 D CB 1.700 42.492 40.800 -0.013 0.000 1.137 224 D HN 0.101 nan 8.370 nan 0.000 0.464 225 K N 0.378 120.798 120.400 0.033 0.000 2.009 225 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 225 K C 2.297 178.916 176.600 0.031 0.000 1.049 225 K CA 1.162 57.474 56.287 0.042 0.000 0.929 225 K CB -0.057 32.463 32.500 0.034 0.000 0.714 225 K HN 0.407 nan 8.250 nan 0.000 0.440 226 R N 0.221 120.731 120.500 0.017 0.000 2.091 226 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 226 R C 2.170 178.473 176.300 0.006 0.000 1.136 226 R CA 2.038 58.145 56.100 0.011 0.000 0.959 226 R CB -0.237 30.065 30.300 0.004 0.000 0.856 226 R HN 0.169 nan 8.270 nan 0.000 0.437 227 S N 0.018 115.716 115.700 -0.002 0.000 2.399 227 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 227 S C 1.887 176.490 174.600 0.004 0.000 1.022 227 S CA 1.425 59.617 58.200 -0.014 0.000 0.983 227 S CB 0.002 63.179 63.200 -0.037 0.000 0.803 227 S HN 0.371 nan 8.310 nan 0.000 0.480 228 S N 1.580 117.301 115.700 0.034 0.000 2.387 228 S HA 0.124 4.594 4.470 -0.000 0.000 0.226 228 S C 1.752 176.379 174.600 0.046 0.000 1.026 228 S CA 0.680 58.924 58.200 0.073 0.000 0.972 228 S CB -0.300 62.976 63.200 0.126 0.000 0.814 228 S HN 0.380 nan 8.310 nan 0.000 0.477 229 L N 1.051 122.295 121.223 0.035 0.000 2.141 229 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 229 L C 2.263 179.135 176.870 0.003 0.000 1.094 229 L CA 0.706 55.563 54.840 0.028 0.000 0.763 229 L CB -0.621 41.456 42.059 0.031 0.000 0.908 229 L HN 0.202 nan 8.230 nan 0.000 0.437 230 V N -0.129 119.779 119.914 -0.010 0.000 2.295 230 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 230 V C 2.619 178.674 176.094 -0.065 0.000 1.049 230 V CA 1.717 63.994 62.300 -0.039 0.000 1.024 230 V CB -0.569 31.230 31.823 -0.039 0.000 0.648 230 V HN 0.414 nan 8.190 nan 0.000 0.447 231 R N -0.409 120.065 120.500 -0.043 0.000 2.081 231 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 231 R C 2.252 178.521 176.300 -0.052 0.000 1.131 231 R CA 1.662 57.731 56.100 -0.051 0.000 0.960 231 R CB -0.418 29.874 30.300 -0.013 0.000 0.856 231 R HN 0.441 nan 8.270 nan 0.000 0.436 232 I N 0.401 120.957 120.570 -0.023 0.000 2.286 232 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 232 I C 2.011 178.107 176.117 -0.036 0.000 1.115 232 I CA 1.122 62.415 61.300 -0.011 0.000 1.392 232 I CB -0.154 37.864 38.000 0.031 0.000 1.065 232 I HN 0.082 nan 8.210 nan 0.000 0.418 233 S N 0.538 116.201 115.700 -0.062 0.000 2.423 233 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 233 S C 1.830 176.330 174.600 -0.166 0.000 1.014 233 S CA 1.071 59.211 58.200 -0.100 0.000 0.965 233 S CB -0.151 63.001 63.200 -0.080 0.000 0.785 233 S HN 0.414 nan 8.310 nan 0.000 0.495 234 K N 0.863 121.121 120.400 -0.237 0.000 2.283 234 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 234 K C 1.705 178.139 176.600 -0.277 0.000 1.048 234 K CA 0.600 56.609 56.287 -0.463 0.000 0.948 234 K CB -0.171 31.764 32.500 -0.942 0.000 0.742 234 K HN 0.177 nan 8.250 nan 0.000 0.458 235 V N 0.994 120.877 119.914 -0.051 0.000 2.594 235 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 235 V C 1.275 177.393 176.094 0.040 0.000 1.069 235 V CA 1.345 63.707 62.300 0.104 0.000 1.082 235 V CB -0.275 31.593 31.823 0.075 0.000 0.680 235 V HN 0.216 nan 8.190 nan 0.000 0.469 236 L N -0.879 120.300 121.223 -0.074 0.000 2.848 236 L HA 0.328 4.668 4.340 -0.000 0.000 0.240 236 L C 0.844 177.645 176.870 -0.114 0.000 1.232 236 L CA 0.057 54.820 54.840 -0.129 0.000 1.031 236 L CB -0.697 41.168 42.059 -0.323 0.000 1.338 236 L HN 0.364 nan 8.230 nan 0.000 0.509 237 C N -0.735 118.513 119.300 -0.086 0.000 4.268 237 C HA -0.180 4.280 4.460 -0.000 0.000 0.299 237 C C 1.286 176.211 174.990 -0.108 0.000 1.429 237 C CA 0.842 59.809 59.018 -0.085 0.000 2.018 237 C CB -2.971 24.756 27.740 -0.022 0.000 1.277 237 C HN 0.713 nan 8.230 nan 0.000 0.767 238 S N -0.350 115.263 115.700 -0.145 0.000 2.851 238 S HA 0.806 5.276 4.470 -0.000 0.000 0.317 238 S C -0.922 173.604 174.600 -0.123 0.000 1.144 238 S CA 0.251 58.381 58.200 -0.115 0.000 0.862 238 S CB 1.663 64.794 63.200 -0.114 0.000 1.259 238 S HN 0.651 nan 8.310 nan 0.000 0.564 239 D N -0.640 119.712 120.400 -0.080 0.000 2.664 239 D HA 0.287 4.927 4.640 -0.000 0.000 0.292 239 D C -0.088 176.192 176.300 -0.032 0.000 1.214 239 D CA -0.753 53.205 54.000 -0.070 0.000 0.932 239 D CB -0.107 40.654 40.800 -0.066 0.000 1.420 239 D HN 0.351 nan 8.370 nan 0.000 0.471 240 L N 0.099 121.308 121.223 -0.023 0.000 2.675 240 L HA 0.118 4.458 4.340 -0.000 0.000 0.239 240 L C 0.410 177.283 176.870 0.005 0.000 1.151 240 L CA 0.512 55.352 54.840 -0.001 0.000 0.905 240 L CB -0.406 41.653 42.059 -0.001 0.000 1.057 240 L HN 0.362 nan 8.230 nan 0.000 0.435 241 D N -0.738 119.661 120.400 -0.001 0.000 2.379 241 D HA -0.105 4.535 4.640 -0.000 0.000 0.218 241 D C 1.917 178.225 176.300 0.014 0.000 1.006 241 D CA 0.558 54.560 54.000 0.004 0.000 0.893 241 D CB 0.465 41.263 40.800 -0.004 0.000 1.019 241 D HN 0.353 nan 8.370 nan 0.000 0.503 242 Q N 0.531 120.340 119.800 0.014 0.000 2.250 242 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 242 Q C 0.749 176.787 176.000 0.063 0.000 0.941 242 Q CA 0.451 56.272 55.803 0.030 0.000 0.872 242 Q CB 0.441 29.190 28.738 0.018 0.000 0.965 242 Q HN 0.320 nan 8.270 nan 0.000 0.480 243 I N -1.347 119.266 120.570 0.071 0.000 2.785 243 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 243 I C -0.222 175.949 176.117 0.090 0.000 1.069 243 I CA -1.230 60.147 61.300 0.128 0.000 1.045 243 I CB 2.090 40.219 38.000 0.215 0.000 1.236 243 I HN -0.055 nan 8.210 nan 0.000 0.429 244 S N 2.338 118.094 115.700 0.093 0.000 2.645 244 S HA 0.305 4.775 4.470 -0.000 0.000 0.266 244 S C 0.635 175.276 174.600 0.068 0.000 1.258 244 S CA -0.395 57.842 58.200 0.062 0.000 0.990 244 S CB 1.261 64.488 63.200 0.045 0.000 0.967 244 S HN 0.811 nan 8.310 nan 0.000 0.556 245 E N -0.079 120.149 120.200 0.047 0.000 2.150 245 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 245 E C 1.589 178.223 176.600 0.056 0.000 0.985 245 E CA 0.983 57.411 56.400 0.046 0.000 0.814 245 E CB -0.416 29.303 29.700 0.031 0.000 0.752 245 E HN 0.612 nan 8.360 nan 0.000 0.466 246 I N 1.716 122.315 120.570 0.048 0.000 2.315 246 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 246 I C 1.838 177.995 176.117 0.068 0.000 1.117 246 I CA 1.263 62.590 61.300 0.045 0.000 1.404 246 I CB -0.278 37.737 38.000 0.024 0.000 1.071 246 I HN -0.030 nan 8.210 nan 0.000 0.419 247 D N 0.757 121.212 120.400 0.091 0.000 2.097 247 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 247 D C 2.331 178.790 176.300 0.265 0.000 0.989 247 D CA 1.699 55.798 54.000 0.166 0.000 0.827 247 D CB -0.282 40.666 40.800 0.246 0.000 0.966 247 D HN 0.352 nan 8.370 nan 0.000 0.456 248 A N 1.219 124.156 122.820 0.195 0.000 1.902 248 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 248 A C 2.064 179.731 177.584 0.138 0.000 1.181 248 A CA 1.468 53.597 52.037 0.153 0.000 0.623 248 A CB -0.547 18.505 19.000 0.087 0.000 0.818 248 A HN 0.213 nan 8.150 nan 0.000 0.443 249 E N -0.006 120.260 120.200 0.109 0.000 2.110 249 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 249 E C 1.564 178.232 176.600 0.114 0.000 0.988 249 E CA 1.019 57.475 56.400 0.093 0.000 0.804 249 E CB -0.213 29.524 29.700 0.062 0.000 0.745 249 E HN 0.544 nan 8.360 nan 0.000 0.458 250 N N 0.793 119.568 118.700 0.125 0.000 2.309 250 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 250 N C 1.841 177.458 175.510 0.178 0.000 1.018 250 N CA 0.791 53.916 53.050 0.126 0.000 0.876 250 N CB -0.035 38.508 38.487 0.093 0.000 0.972 250 N HN 0.234 nan 8.380 nan 0.000 0.434 251 I N 0.994 121.704 120.570 0.234 0.000 2.252 251 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 251 I C 2.344 178.644 176.117 0.305 0.000 1.102 251 I CA 0.833 62.294 61.300 0.268 0.000 1.385 251 I CB -0.270 37.878 38.000 0.246 0.000 1.064 251 I HN 0.039 nan 8.210 nan 0.000 0.414 252 A N 0.939 123.909 122.820 0.250 0.000 1.902 252 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 252 A C 2.314 180.065 177.584 0.279 0.000 1.181 252 A CA 1.639 53.832 52.037 0.261 0.000 0.623 252 A CB -0.442 18.658 19.000 0.166 0.000 0.818 252 A HN 0.311 nan 8.150 nan 0.000 0.443 253 K N -0.274 120.244 120.400 0.198 0.000 2.057 253 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 253 K C 1.839 178.578 176.600 0.232 0.000 1.049 253 K CA 1.685 58.085 56.287 0.187 0.000 0.931 253 K CB -0.326 32.242 32.500 0.113 0.000 0.714 253 K HN 0.610 nan 8.250 nan 0.000 0.440 254 N N -0.409 118.395 118.700 0.174 0.000 2.188 254 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 254 N C 1.638 177.209 175.510 0.102 0.000 1.018 254 N CA 0.787 53.896 53.050 0.098 0.000 0.858 254 N CB -0.066 38.432 38.487 0.019 0.000 0.989 254 N HN 0.135 nan 8.380 nan 0.000 0.426 255 Y N 0.053 120.470 120.300 0.194 0.000 2.293 255 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 255 Y C 2.064 178.151 175.900 0.311 0.000 1.137 255 Y CA 0.971 59.194 58.100 0.205 0.000 1.202 255 Y CB -0.487 38.080 38.460 0.179 0.000 0.990 255 Y HN 0.161 nan 8.280 nan 0.000 0.537 256 Y N 0.850 121.372 120.300 0.369 0.000 2.224 256 Y HA -0.246 4.304 4.550 -0.000 0.000 0.289 256 Y C 2.118 178.157 175.900 0.230 0.000 1.146 256 Y CA 1.512 59.814 58.100 0.336 0.000 1.182 256 Y CB 0.137 38.713 38.460 0.193 0.000 0.983 256 Y HN 0.019 nan 8.280 nan 0.000 0.524 257 E N 0.275 120.596 120.200 0.202 0.000 2.152 257 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 257 E C 2.233 178.871 176.600 0.062 0.000 0.983 257 E CA 0.959 57.400 56.400 0.068 0.000 0.818 257 E CB -0.337 29.415 29.700 0.087 0.000 0.758 257 E HN 0.565 nan 8.360 nan 0.000 0.467 258 L N -0.478 120.821 121.223 0.127 0.000 2.093 258 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 258 L C 2.423 179.411 176.870 0.197 0.000 1.085 258 L CA 0.830 55.747 54.840 0.129 0.000 0.755 258 L CB -0.407 41.732 42.059 0.135 0.000 0.904 258 L HN 0.235 nan 8.230 nan 0.000 0.435 259 W N 1.870 123.171 121.300 0.003 0.000 2.355 259 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 259 W C 2.414 178.860 176.519 -0.122 0.000 1.206 259 W CA 1.377 58.698 57.345 -0.040 0.000 1.284 259 W CB -0.363 29.064 29.460 -0.056 0.000 1.145 259 W HN -0.004 nan 8.180 nan 0.000 0.502 260 K N -0.271 120.060 120.400 -0.114 0.000 2.063 260 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 260 K C 1.891 178.463 176.600 -0.047 0.000 1.048 260 K CA 1.941 58.094 56.287 -0.222 0.000 0.928 260 K CB -0.394 31.930 32.500 -0.294 0.000 0.713 260 K HN -0.048 nan 8.250 nan 0.000 0.442 261 E N 1.295 121.502 120.200 0.012 0.000 2.106 261 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 261 E C 1.746 178.382 176.600 0.060 0.000 0.984 261 E CA 1.083 57.504 56.400 0.035 0.000 0.806 261 E CB -0.195 29.528 29.700 0.038 0.000 0.750 261 E HN 0.203 nan 8.360 nan 0.000 0.458 262 L N 0.018 121.301 121.223 0.101 0.000 2.012 262 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 262 L C 2.509 179.443 176.870 0.106 0.000 1.073 262 L CA 1.317 56.227 54.840 0.117 0.000 0.748 262 L CB -0.436 41.721 42.059 0.164 0.000 0.891 262 L HN 0.224 nan 8.230 nan 0.000 0.431 263 I N -0.779 119.853 120.570 0.103 0.000 2.142 263 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 263 I C 2.490 178.612 176.117 0.008 0.000 1.078 263 I CA 1.049 62.379 61.300 0.049 0.000 1.343 263 I CB -0.303 37.694 38.000 -0.006 0.000 1.046 263 I HN 0.205 nan 8.210 nan 0.000 0.405 264 L N 1.511 122.743 121.223 0.014 0.000 2.012 264 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 264 L C 2.631 179.531 176.870 0.050 0.000 1.073 264 L CA 2.208 57.073 54.840 0.042 0.000 0.748 264 L CB -0.844 41.253 42.059 0.063 0.000 0.891 264 L HN 0.437 nan 8.230 nan 0.000 0.431 265 E N -1.433 118.791 120.200 0.041 0.000 2.085 265 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 265 E C 1.821 178.406 176.600 -0.024 0.000 0.994 265 E CA 1.649 58.060 56.400 0.019 0.000 0.801 265 E CB -0.714 29.006 29.700 0.034 0.000 0.743 265 E HN 0.602 nan 8.360 nan 0.000 0.453 266 N N 0.787 119.499 118.700 0.020 0.000 2.106 266 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 266 N C 2.119 177.608 175.510 -0.036 0.000 1.029 266 N CA 1.624 54.693 53.050 0.032 0.000 0.848 266 N CB -0.068 38.486 38.487 0.112 0.000 1.007 266 N HN 0.104 nan 8.380 nan 0.000 0.423 267 V N 2.098 121.971 119.914 -0.068 0.000 2.407 267 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 267 V C 2.080 178.126 176.094 -0.081 0.000 1.055 267 V CA 1.555 63.754 62.300 -0.168 0.000 1.049 267 V CB -0.499 31.090 31.823 -0.390 0.000 0.662 267 V HN 0.302 nan 8.190 nan 0.000 0.455 268 E N 0.098 120.331 120.200 0.055 0.000 2.077 268 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 268 E C 2.143 178.765 176.600 0.038 0.000 0.989 268 E CA 1.170 57.684 56.400 0.190 0.000 0.800 268 E CB -0.226 29.565 29.700 0.151 0.000 0.746 268 E HN 0.589 nan 8.360 nan 0.000 0.452 269 N N 0.535 119.170 118.700 -0.108 0.000 2.084 269 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 269 N C 2.010 177.472 175.510 -0.079 0.000 1.030 269 N CA 0.992 53.909 53.050 -0.221 0.000 0.849 269 N CB -0.120 37.927 38.487 -0.734 0.000 1.012 269 N HN 0.016 nan 8.380 nan 0.000 0.423 270 V N 1.796 121.706 119.914 -0.005 0.000 2.358 270 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 270 V C 2.487 178.687 176.094 0.177 0.000 1.047 270 V CA 1.749 64.128 62.300 0.132 0.000 1.035 270 V CB -0.902 30.987 31.823 0.110 0.000 0.658 270 V HN 0.272 nan 8.190 nan 0.000 0.452 271 A N -0.281 122.615 122.820 0.127 0.000 1.902 271 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 271 A C 2.162 179.818 177.584 0.121 0.000 1.181 271 A CA 1.944 54.089 52.037 0.180 0.000 0.623 271 A CB -0.490 18.710 19.000 0.333 0.000 0.818 271 A HN 0.630 nan 8.150 nan 0.000 0.443 272 E N -0.635 119.602 120.200 0.061 0.000 2.110 272 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 272 E C 2.068 178.635 176.600 -0.055 0.000 0.988 272 E CA 1.391 57.792 56.400 0.002 0.000 0.804 272 E CB -0.096 29.590 29.700 -0.022 0.000 0.745 272 E HN 0.693 nan 8.360 nan 0.000 0.458 273 K N -0.020 120.309 120.400 -0.119 0.000 2.116 273 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 273 K C 0.990 177.317 176.600 -0.456 0.000 1.052 273 K CA 0.944 57.034 56.287 -0.327 0.000 0.952 273 K CB 0.173 32.373 32.500 -0.500 0.000 0.729 273 K HN 0.112 nan 8.250 nan 0.000 0.446 274 Y N -0.515 119.794 120.300 0.015 0.000 2.458 274 Y HA 0.275 4.825 4.550 -0.000 0.000 0.256 274 Y C 1.227 177.139 175.900 0.020 0.000 1.159 274 Y CA 0.199 58.308 58.100 0.016 0.000 1.261 274 Y CB 0.990 39.457 38.460 0.011 0.000 1.119 274 Y HN 0.295 nan 8.280 nan 0.000 0.524 275 G N 0.705 109.572 108.800 0.112 0.000 2.166 275 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 275 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 275 G C 0.282 175.244 174.900 0.103 0.000 0.986 275 G CA 0.458 45.609 45.100 0.084 0.000 0.683 275 G HN 0.415 nan 8.290 nan 0.000 0.527 276 S N -1.031 114.754 115.700 0.141 0.000 2.565 276 S HA 0.655 5.125 4.470 -0.000 0.000 0.276 276 S C 0.820 175.523 174.600 0.173 0.000 1.326 276 S CA 0.235 58.512 58.200 0.128 0.000 1.045 276 S CB 2.009 65.274 63.200 0.110 0.000 0.918 276 S HN 0.418 nan 8.310 nan 0.000 0.505 277 K N 0.434 120.927 120.400 0.156 0.000 2.464 277 K HA 0.174 4.494 4.320 -0.000 0.000 0.206 277 K C -0.186 176.565 176.600 0.252 0.000 1.186 277 K CA 0.034 56.448 56.287 0.211 0.000 0.990 277 K CB 0.410 32.959 32.500 0.081 0.000 1.003 277 K HN 0.488 nan 8.250 nan 0.000 0.562 278 K N 2.212 122.699 120.400 0.145 0.000 2.201 278 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 278 K C -0.486 176.147 176.600 0.055 0.000 1.027 278 K CA -0.488 55.858 56.287 0.098 0.000 0.909 278 K CB 1.860 34.388 32.500 0.046 0.000 1.062 278 K HN -0.139 nan 8.250 nan 0.000 0.465 279 V N -0.218 119.717 119.914 0.034 0.000 2.588 279 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 279 V C -0.483 175.599 176.094 -0.021 0.000 1.042 279 V CA -0.996 61.277 62.300 -0.044 0.000 0.877 279 V CB 1.718 33.453 31.823 -0.147 0.000 0.996 279 V HN 0.364 nan 8.190 nan 0.000 0.425 280 V N 6.564 126.463 119.914 -0.024 0.000 2.347 280 V HA 0.543 4.663 4.120 -0.000 0.000 0.280 280 V C 0.161 176.262 176.094 0.012 0.000 1.021 280 V CA -0.322 61.980 62.300 0.003 0.000 0.847 280 V CB 1.221 33.044 31.823 0.001 0.000 0.990 280 V HN 0.965 nan 8.190 nan 0.000 0.444 281 I N 2.273 122.858 120.570 0.025 0.000 2.648 281 I HA 0.969 5.139 4.170 -0.000 0.000 0.304 281 I C -0.228 175.924 176.117 0.060 0.000 1.009 281 I CA -0.152 61.163 61.300 0.026 0.000 1.114 281 I CB 2.404 40.407 38.000 0.004 0.000 1.293 281 I HN 0.583 nan 8.210 nan 0.000 0.449 282 T N 2.015 116.603 114.554 0.055 0.000 2.718 282 T HA 0.698 5.048 4.350 -0.000 0.000 0.306 282 T C -0.556 174.172 174.700 0.046 0.000 1.485 282 T CA 0.333 62.472 62.100 0.065 0.000 0.997 282 T CB 1.124 70.050 68.868 0.097 0.000 1.504 282 T HN 1.978 nan 8.240 nan 0.000 0.497 283 G N 0.774 109.599 108.800 0.041 0.000 2.603 283 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 283 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 283 G C 0.304 175.227 174.900 0.039 0.000 1.286 283 G CA -0.070 45.051 45.100 0.035 0.000 0.871 283 G HN 1.442 nan 8.290 nan 0.000 0.568 284 L N 0.816 122.064 121.223 0.042 0.000 2.187 284 L HA 0.210 4.550 4.340 -0.000 0.000 0.213 284 L C 2.490 179.390 176.870 0.050 0.000 1.100 284 L CA 3.462 58.332 54.840 0.049 0.000 0.765 284 L CB -0.488 41.602 42.059 0.052 0.000 0.904 284 L HN 1.334 nan 8.230 nan 0.000 0.437 285 G N -1.786 107.045 108.800 0.051 0.000 3.314 285 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.238 285 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.238 285 G C 1.129 176.030 174.900 0.001 0.000 1.184 285 G CA -0.072 45.051 45.100 0.040 0.000 0.806 285 G HN 0.423 nan 8.290 nan 0.000 0.536 286 E N 0.755 120.962 120.200 0.011 0.000 2.097 286 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 286 E C 2.033 178.626 176.600 -0.011 0.000 1.000 286 E CA 1.155 57.557 56.400 0.003 0.000 0.804 286 E CB -0.079 29.632 29.700 0.019 0.000 0.740 286 E HN 0.602 nan 8.360 nan 0.000 0.454 287 N N 0.135 118.830 118.700 -0.007 0.000 2.149 287 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 287 N C 1.911 177.410 175.510 -0.018 0.000 1.019 287 N CA 0.892 53.938 53.050 -0.007 0.000 0.857 287 N CB -0.075 38.411 38.487 -0.002 0.000 0.997 287 N HN 0.119 nan 8.380 nan 0.000 0.426 288 I N 0.133 120.661 120.570 -0.070 0.000 2.286 288 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 288 I C 1.757 177.745 176.117 -0.214 0.000 1.104 288 I CA 0.529 61.716 61.300 -0.189 0.000 1.397 288 I CB -0.054 37.666 38.000 -0.466 0.000 1.072 288 I HN 0.087 nan 8.210 nan 0.000 0.417 289 L N 0.886 122.025 121.223 -0.141 0.000 2.012 289 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 289 L C 2.416 179.243 176.870 -0.071 0.000 1.073 289 L CA 1.863 56.640 54.840 -0.105 0.000 0.748 289 L CB -0.841 41.183 42.059 -0.059 0.000 0.891 289 L HN 0.141 nan 8.230 nan 0.000 0.431 290 K N -0.706 119.670 120.400 -0.041 0.000 2.063 290 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 290 K C 1.758 178.352 176.600 -0.010 0.000 1.048 290 K CA 1.507 57.786 56.287 -0.012 0.000 0.928 290 K CB -0.244 32.257 32.500 0.001 0.000 0.713 290 K HN 0.302 nan 8.250 nan 0.000 0.442 291 D N 0.499 120.887 120.400 -0.020 0.000 2.117 291 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 291 D C 1.778 178.051 176.300 -0.045 0.000 0.987 291 D CA 1.352 55.348 54.000 -0.006 0.000 0.829 291 D CB -0.110 40.719 40.800 0.048 0.000 0.961 291 D HN 0.234 nan 8.370 nan 0.000 0.460 292 A N 0.053 122.811 122.820 -0.104 0.000 2.016 292 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 292 A C 1.807 179.390 177.584 -0.002 0.000 1.162 292 A CA 0.481 52.461 52.037 -0.094 0.000 0.662 292 A CB -0.190 18.713 19.000 -0.162 0.000 0.812 292 A HN 0.211 nan 8.150 nan 0.000 0.450 293 L N -0.580 120.655 121.223 0.019 0.000 2.984 293 L HA 0.277 4.617 4.340 -0.000 0.000 0.246 293 L C 1.929 178.908 176.870 0.181 0.000 1.268 293 L CA 0.159 55.072 54.840 0.123 0.000 1.054 293 L CB 0.156 42.221 42.059 0.009 0.000 1.393 293 L HN 0.327 nan 8.230 nan 0.000 0.532 294 A N -0.302 122.581 122.820 0.106 0.000 2.019 294 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 294 A C 1.723 179.348 177.584 0.069 0.000 1.164 294 A CA 1.427 53.508 52.037 0.074 0.000 0.644 294 A CB -0.180 18.842 19.000 0.037 0.000 0.805 294 A HN 0.393 nan 8.150 nan 0.000 0.449 295 D N -1.371 119.073 120.400 0.075 0.000 2.371 295 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 295 D C -0.164 175.985 176.300 -0.252 0.000 0.986 295 D CA 0.597 54.541 54.000 -0.094 0.000 0.899 295 D CB -0.024 40.668 40.800 -0.180 0.000 0.902 295 D HN 0.424 nan 8.370 nan 0.000 0.530 296 F N 0.628 120.570 119.950 -0.013 0.000 2.557 296 F HA 0.260 4.787 4.527 -0.000 0.000 0.336 296 F C 0.828 176.622 175.800 -0.010 0.000 1.058 296 F CA -1.158 56.836 58.000 -0.011 0.000 0.988 296 F CB 0.874 39.868 39.000 -0.011 0.000 1.275 296 F HN -0.368 nan 8.300 nan 0.000 0.488 297 E N 1.271 121.587 120.200 0.194 0.000 2.070 297 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 297 E C -1.090 175.572 176.600 0.103 0.000 1.104 297 E CA -0.322 56.139 56.400 0.102 0.000 0.876 297 E CB 0.858 30.599 29.700 0.069 0.000 1.055 297 E HN 0.174 nan 8.360 nan 0.000 0.401 298 V N 5.422 125.383 119.914 0.078 0.000 2.465 298 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 298 V C 0.226 176.337 176.094 0.029 0.000 1.045 298 V CA -0.449 61.882 62.300 0.052 0.000 0.938 298 V CB 0.873 32.724 31.823 0.047 0.000 0.986 298 V HN 0.592 nan 8.190 nan 0.000 0.467 299 I N 3.933 124.516 120.570 0.022 0.000 2.382 299 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 299 I C 0.191 176.325 176.117 0.028 0.000 1.002 299 I CA -0.063 61.246 61.300 0.015 0.000 1.135 299 I CB 1.844 39.848 38.000 0.007 0.000 1.288 299 I HN 0.619 nan 8.210 nan 0.000 0.448 300 S N 4.876 120.592 115.700 0.028 0.000 2.457 300 S HA 0.287 4.757 4.470 -0.000 0.000 0.289 300 S C 0.947 175.596 174.600 0.081 0.000 1.163 300 S CA -0.643 57.585 58.200 0.046 0.000 1.078 300 S CB 1.479 64.696 63.200 0.030 0.000 0.987 300 S HN 0.419 nan 8.310 nan 0.000 0.482 301 V N 5.575 125.572 119.914 0.137 0.000 2.358 301 V HA -0.105 4.014 4.120 -0.000 0.000 0.246 301 V C 2.744 178.954 176.094 0.192 0.000 1.047 301 V CA 2.268 64.722 62.300 0.258 0.000 1.035 301 V CB -1.235 30.744 31.823 0.260 0.000 0.658 301 V HN 0.977 nan 8.190 nan 0.000 0.452 302 A N -0.514 122.368 122.820 0.104 0.000 1.972 302 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 302 A C 2.260 179.874 177.584 0.050 0.000 1.169 302 A CA 1.983 54.063 52.037 0.071 0.000 0.635 302 A CB -0.403 18.625 19.000 0.048 0.000 0.810 302 A HN 0.640 nan 8.150 nan 0.000 0.446 303 E N -0.839 119.381 120.200 0.032 0.000 2.170 303 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 303 E C 2.172 178.745 176.600 -0.044 0.000 0.981 303 E CA 0.710 57.110 56.400 -0.000 0.000 0.830 303 E CB -0.031 29.666 29.700 -0.004 0.000 0.775 303 E HN 0.590 nan 8.360 nan 0.000 0.470 304 R N -1.291 119.156 120.500 -0.089 0.000 2.189 304 R HA 0.004 4.344 4.340 -0.000 0.000 0.203 304 R C 0.635 176.643 176.300 -0.487 0.000 1.012 304 R CA 0.689 56.601 56.100 -0.313 0.000 1.015 304 R CB 0.316 30.350 30.300 -0.443 0.000 0.938 304 R HN 0.195 nan 8.270 nan 0.000 0.472 305 Y N -1.133 119.189 120.300 0.036 0.000 2.563 305 Y HA 0.416 4.966 4.550 -0.000 0.000 0.250 305 Y C 0.340 176.267 175.900 0.045 0.000 1.126 305 Y CA 0.215 58.325 58.100 0.018 0.000 1.231 305 Y CB 1.772 40.118 38.460 -0.190 0.000 1.288 305 Y HN 0.202 nan 8.280 nan 0.000 0.537 306 G N 0.910 109.791 108.800 0.134 0.000 2.650 306 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 306 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 306 G C 0.274 175.214 174.900 0.067 0.000 1.205 306 G CA -0.270 44.886 45.100 0.094 0.000 0.781 306 G HN 0.155 nan 8.290 nan 0.000 0.648 307 K N -0.292 120.136 120.400 0.046 0.000 2.147 307 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 307 K C 1.822 178.445 176.600 0.037 0.000 1.049 307 K CA 1.907 58.216 56.287 0.038 0.000 0.936 307 K CB -0.140 32.378 32.500 0.030 0.000 0.722 307 K HN 0.536 nan 8.250 nan 0.000 0.446 308 D N 0.219 120.641 120.400 0.038 0.000 2.097 308 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 308 D C 1.928 178.251 176.300 0.038 0.000 0.989 308 D CA 1.291 55.316 54.000 0.041 0.000 0.827 308 D CB -0.083 40.746 40.800 0.048 0.000 0.966 308 D HN 0.065 nan 8.370 nan 0.000 0.456 309 V N 0.902 120.804 119.914 -0.021 0.000 2.427 309 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 309 V C 2.616 178.622 176.094 -0.147 0.000 1.051 309 V CA 1.641 63.815 62.300 -0.210 0.000 1.048 309 V CB -0.495 30.994 31.823 -0.557 0.000 0.666 309 V HN 0.168 nan 8.190 nan 0.000 0.456 310 S N -0.410 115.262 115.700 -0.046 0.000 2.400 310 S HA -0.095 4.375 4.470 -0.000 0.000 0.232 310 S C 1.717 176.325 174.600 0.012 0.000 1.025 310 S CA 1.435 59.635 58.200 0.001 0.000 0.993 310 S CB -0.250 62.972 63.200 0.037 0.000 0.808 310 S HN 0.571 nan 8.310 nan 0.000 0.478 311 L N 0.192 121.437 121.223 0.037 0.000 2.567 311 L HA 0.354 4.694 4.340 -0.000 0.000 0.225 311 L C 1.074 177.979 176.870 0.058 0.000 1.119 311 L CA 0.476 55.357 54.840 0.069 0.000 0.871 311 L CB -0.005 42.138 42.059 0.140 0.000 1.036 311 L HN 0.354 nan 8.230 nan 0.000 0.459 312 A N -1.147 121.694 122.820 0.035 0.000 3.045 312 A HA 0.308 4.627 4.320 -0.000 0.000 0.244 312 A C 1.077 178.624 177.584 -0.061 0.000 0.917 312 A CA -0.274 51.769 52.037 0.010 0.000 1.075 312 A CB -0.291 18.774 19.000 0.108 0.000 1.202 312 A HN 0.101 nan 8.150 nan 0.000 0.486 313 T N 1.158 115.652 114.554 -0.101 0.000 2.708 313 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 313 T C -0.502 174.066 174.700 -0.219 0.000 1.037 313 T CA 2.128 64.114 62.100 -0.190 0.000 1.146 313 T CB -0.858 67.942 68.868 -0.112 0.000 0.865 313 T HN 0.370 nan 8.240 nan 0.000 0.435 314 P HA -0.106 nan 4.420 nan 0.000 0.215 314 P C 2.028 179.185 177.300 -0.239 0.000 1.153 314 P CA 1.505 64.476 63.100 -0.215 0.000 0.853 314 P CB -0.214 31.384 31.700 -0.170 0.000 0.788 315 S N -1.519 114.085 115.700 -0.159 0.000 2.383 315 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 315 S C 1.935 176.439 174.600 -0.160 0.000 1.026 315 S CA 0.790 58.912 58.200 -0.129 0.000 0.981 315 S CB -1.732 61.437 63.200 -0.052 0.000 0.818 315 S HN 0.067 nan 8.310 nan 0.000 0.472 316 F N 2.744 122.481 119.950 -0.354 0.000 2.206 316 F HA 0.240 4.767 4.527 -0.000 0.000 0.298 316 F C 2.476 177.856 175.800 -0.700 0.000 1.090 316 F CA 0.633 58.340 58.000 -0.488 0.000 1.323 316 F CB -0.734 37.916 39.000 -0.582 0.000 1.028 316 F HN 0.293 nan 8.300 nan 0.000 0.492 317 A N 0.395 122.840 122.820 -0.625 0.000 1.858 317 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 317 A C 2.260 179.553 177.584 -0.484 0.000 1.190 317 A CA 2.498 54.064 52.037 -0.786 0.000 0.617 317 A CB -1.690 17.008 19.000 -0.502 0.000 0.827 317 A HN 0.466 nan 8.150 nan 0.000 0.443 318 V N -2.400 117.268 119.914 -0.409 0.000 2.720 318 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 318 V C 2.378 178.434 176.094 -0.064 0.000 1.082 318 V CA 1.798 63.950 62.300 -0.246 0.000 1.101 318 V CB -1.493 30.184 31.823 -0.243 0.000 0.693 318 V HN 0.536 nan 8.190 nan 0.000 0.479 319 A N 0.248 122.920 122.820 -0.246 0.000 1.872 319 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 319 A C 2.220 179.656 177.584 -0.245 0.000 1.187 319 A CA 1.349 53.243 52.037 -0.238 0.000 0.614 319 A CB -0.471 18.307 19.000 -0.370 0.000 0.826 319 A HN 0.510 nan 8.150 nan 0.000 0.442 320 E N 0.330 120.282 120.200 -0.414 0.000 2.106 320 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 320 E C 2.067 178.655 176.600 -0.020 0.000 0.984 320 E CA 0.877 57.119 56.400 -0.263 0.000 0.806 320 E CB -0.461 29.093 29.700 -0.244 0.000 0.750 320 E HN 0.661 nan 8.360 nan 0.000 0.458 321 L N 0.305 121.564 121.223 0.059 0.000 2.046 321 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 321 L C 2.561 179.596 176.870 0.276 0.000 1.077 321 L CA 0.584 55.557 54.840 0.223 0.000 0.747 321 L CB -0.437 41.795 42.059 0.289 0.000 0.896 321 L HN 0.137 nan 8.230 nan 0.000 0.432 322 L N 0.321 121.684 121.223 0.232 0.000 2.083 322 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 322 L C 2.549 179.393 176.870 -0.043 0.000 1.083 322 L CA 1.741 56.544 54.840 -0.061 0.000 0.752 322 L CB -0.604 41.331 42.059 -0.207 0.000 0.899 322 L HN 0.155 nan 8.230 nan 0.000 0.433 323 K N -0.635 119.792 120.400 0.045 0.000 2.002 323 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 323 K C 1.876 178.515 176.600 0.064 0.000 1.048 323 K CA 1.778 58.139 56.287 0.122 0.000 0.930 323 K CB -0.172 32.325 32.500 -0.005 0.000 0.714 323 K HN 0.414 nan 8.250 nan 0.000 0.438 324 N N 1.053 119.784 118.700 0.051 0.000 2.166 324 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 324 N C 1.559 177.100 175.510 0.051 0.000 1.019 324 N CA 1.348 54.431 53.050 0.055 0.000 0.856 324 N CB -0.097 38.432 38.487 0.070 0.000 0.993 324 N HN 0.418 nan 8.380 nan 0.000 0.426 325 E N 0.508 120.739 120.200 0.051 0.000 2.152 325 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 325 E C 1.837 178.421 176.600 -0.026 0.000 0.983 325 E CA 0.383 56.801 56.400 0.030 0.000 0.818 325 E CB 0.056 29.791 29.700 0.058 0.000 0.758 325 E HN 0.300 nan 8.360 nan 0.000 0.467 326 L N 0.455 121.632 121.223 -0.077 0.000 2.418 326 L HA -0.052 4.288 4.340 -0.000 0.000 0.218 326 L C 2.001 178.860 176.870 -0.018 0.000 1.125 326 L CA 0.051 54.817 54.840 -0.124 0.000 0.835 326 L CB 0.099 41.992 42.059 -0.277 0.000 0.953 326 L HN 0.131 nan 8.230 nan 0.000 0.454 327 L N -0.335 120.904 121.223 0.026 0.000 2.592 327 L HA 0.027 4.367 4.340 -0.000 0.000 0.227 327 L C 1.988 178.895 176.870 0.061 0.000 1.127 327 L CA 0.844 55.721 54.840 0.061 0.000 0.884 327 L CB -0.198 41.901 42.059 0.067 0.000 1.065 327 L HN 0.059 nan 8.230 nan 0.000 0.457 328 E N -1.082 119.151 120.200 0.056 0.000 2.347 328 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 328 E C 0.861 177.500 176.600 0.066 0.000 1.008 328 E CA 0.462 56.892 56.400 0.050 0.000 0.852 328 E CB -0.183 29.543 29.700 0.043 0.000 0.783 328 E HN 0.654 nan 8.360 nan 0.000 0.505 329 H N 0.000 119.064 119.070 -0.010 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 329 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 329 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496