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 1kgp_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNEYDEYIAN HTDPVKAINW NVIPDEKDLE VWDRLTGNFW LPEKIPVSND DATA SEQUENCE IQSWNKMTPQ EQLATMRVFT GLTLLDTIQG TVGAISLLPD AETMHEEAVY DATA SEQUENCE TNIAFMESVH AKSYSNIFMT LASTPQINEA FRWSEENENL QRKAKIIMSY DATA SEQUENCE YNGDDPLKKK VASTLLESFL FYSGFYLPMY LSSRAKLTNT ADIIRLIIRD DATA SEQUENCE ESVHGYYIGY KYQQGVKKLS EAEQEEYKAY TFDLMYDLYE NEIEYTEDIY DATA SEQUENCE DDLGWTEDVK RFLRYNANKA LNNLGYEGLF PTDETKVSPA ILSSLS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.513 174.600 -0.145 0.000 1.055 2 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 3 N N 2.623 121.179 118.700 -0.240 0.000 2.361 3 N HA 0.276 5.017 4.740 0.002 0.000 0.302 3 N C 0.797 176.017 175.510 -0.483 0.000 1.074 3 N CA -0.520 52.230 53.050 -0.500 0.000 0.850 3 N CB 1.828 39.735 38.487 -0.967 0.000 1.228 3 N HN 0.889 nan 8.380 nan 0.000 0.491 4 E N 1.249 121.186 120.200 -0.438 0.000 2.209 4 E HA -0.222 4.129 4.350 0.002 0.000 0.196 4 E C 0.310 176.834 176.600 -0.126 0.000 0.993 4 E CA 1.569 57.842 56.400 -0.212 0.000 0.819 4 E CB 0.028 29.662 29.700 -0.109 0.000 0.745 4 E HN 0.683 nan 8.360 nan 0.000 0.477 5 Y N -1.455 118.861 120.300 0.026 0.000 2.493 5 Y HA 0.326 4.877 4.550 0.002 0.000 0.275 5 Y C 0.963 176.923 175.900 0.099 0.000 1.183 5 Y CA -0.510 57.619 58.100 0.050 0.000 1.258 5 Y CB -0.129 38.337 38.460 0.010 0.000 1.108 5 Y HN -0.130 nan 8.280 nan 0.000 0.521 6 D N 1.499 121.945 120.400 0.077 0.000 2.117 6 D HA -0.197 4.444 4.640 0.002 0.000 0.198 6 D C 1.918 178.307 176.300 0.148 0.000 0.982 6 D CA 1.587 55.661 54.000 0.123 0.000 0.828 6 D CB -0.054 40.747 40.800 0.003 0.000 0.967 6 D HN 0.640 nan 8.370 nan 0.000 0.464 7 E N -0.492 119.783 120.200 0.126 0.000 2.031 7 E HA -0.226 4.126 4.350 0.002 0.000 0.193 7 E C 2.131 178.841 176.600 0.183 0.000 0.994 7 E CA 0.725 57.199 56.400 0.123 0.000 0.800 7 E CB -0.188 29.574 29.700 0.103 0.000 0.752 7 E HN 0.292 nan 8.360 nan 0.000 0.447 8 Y N 1.369 121.745 120.300 0.128 0.000 2.053 8 Y HA -0.270 4.281 4.550 0.002 0.000 0.277 8 Y C 2.128 178.157 175.900 0.214 0.000 1.159 8 Y CA 2.239 60.436 58.100 0.162 0.000 1.125 8 Y CB -0.329 38.170 38.460 0.065 0.000 0.969 8 Y HN 0.054 nan 8.280 nan 0.000 0.492 9 I N 0.004 120.751 120.570 0.295 0.000 2.264 9 I HA -0.354 3.817 4.170 0.002 0.000 0.248 9 I C 2.600 178.766 176.117 0.082 0.000 1.111 9 I CA 1.232 62.638 61.300 0.177 0.000 1.382 9 I CB -0.737 37.392 38.000 0.215 0.000 1.060 9 I HN 0.393 nan 8.210 nan 0.000 0.418 10 A N 0.673 123.543 122.820 0.083 0.000 1.969 10 A HA -0.180 4.141 4.320 0.002 0.000 0.218 10 A C 1.887 179.462 177.584 -0.015 0.000 1.169 10 A CA 1.688 53.747 52.037 0.035 0.000 0.635 10 A CB -0.809 18.215 19.000 0.040 0.000 0.810 10 A HN 0.534 nan 8.150 nan 0.000 0.445 11 N N -1.399 117.283 118.700 -0.029 0.000 2.398 11 N HA 0.011 4.752 4.740 0.002 0.000 0.188 11 N C -0.571 174.690 175.510 -0.415 0.000 1.122 11 N CA 0.150 53.105 53.050 -0.159 0.000 0.866 11 N CB 0.115 38.528 38.487 -0.123 0.000 0.970 11 N HN 0.544 nan 8.380 nan 0.000 0.462 12 H N -0.985 117.928 119.070 -0.262 0.000 2.348 12 H HA 0.120 4.677 4.556 0.002 0.000 0.232 12 H C 0.674 175.918 175.328 -0.139 0.000 1.419 12 H CA -0.300 55.590 56.048 -0.265 0.000 1.416 12 H CB 0.944 30.405 29.762 -0.501 0.000 1.510 12 H HN -0.120 nan 8.280 nan 0.000 0.507 13 T N -0.319 114.201 114.554 -0.056 0.000 2.951 13 T HA -0.081 4.270 4.350 0.002 0.000 0.268 13 T C 0.731 175.422 174.700 -0.014 0.000 1.073 13 T CA 0.527 62.611 62.100 -0.027 0.000 1.134 13 T CB -0.124 68.719 68.868 -0.041 0.000 0.884 13 T HN 0.432 nan 8.240 nan 0.000 0.479 14 D N 2.540 122.928 120.400 -0.020 0.000 2.400 14 D HA 0.236 4.877 4.640 0.002 0.000 0.238 14 D C -2.155 174.150 176.300 0.008 0.000 1.157 14 D CA -1.101 52.894 54.000 -0.009 0.000 0.889 14 D CB 0.680 41.472 40.800 -0.013 0.000 1.199 14 D HN 0.287 nan 8.370 nan 0.000 0.436 15 P HA 0.134 nan 4.420 nan 0.000 0.278 15 P C -0.630 176.676 177.300 0.009 0.000 1.238 15 P CA -0.489 62.615 63.100 0.007 0.000 0.794 15 P CB 0.731 32.431 31.700 -0.001 0.000 0.955 16 V N 3.443 123.365 119.914 0.013 0.000 2.498 16 V HA 0.164 4.285 4.120 0.002 0.000 0.279 16 V C 0.585 176.677 176.094 -0.004 0.000 1.048 16 V CA -0.179 62.128 62.300 0.012 0.000 0.967 16 V CB 0.435 32.269 31.823 0.018 0.000 0.988 16 V HN 0.460 nan 8.190 nan 0.000 0.473 17 K N 3.252 123.643 120.400 -0.015 0.000 2.110 17 K HA 0.761 5.082 4.320 0.002 0.000 0.263 17 K C -0.162 176.414 176.600 -0.040 0.000 0.975 17 K CA -0.395 55.874 56.287 -0.030 0.000 0.895 17 K CB 1.826 34.300 32.500 -0.044 0.000 1.060 17 K HN 0.775 nan 8.250 nan 0.000 0.448 18 A N 2.819 125.616 122.820 -0.040 0.000 2.303 18 A HA 0.359 4.680 4.320 0.002 0.000 0.317 18 A C -0.206 177.334 177.584 -0.074 0.000 1.149 18 A CA -0.743 51.270 52.037 -0.040 0.000 0.822 18 A CB 0.338 19.328 19.000 -0.017 0.000 1.131 18 A HN 0.882 nan 8.150 nan 0.000 0.493 19 I N 1.614 122.127 120.570 -0.095 0.000 2.648 19 I HA 0.075 4.246 4.170 0.002 0.000 0.284 19 I C -0.215 175.838 176.117 -0.107 0.000 1.153 19 I CA 0.076 61.255 61.300 -0.201 0.000 1.426 19 I CB 0.399 38.244 38.000 -0.257 0.000 1.381 19 I HN 0.674 nan 8.210 nan 0.000 0.571 20 N N 6.945 125.561 118.700 -0.140 0.000 2.531 20 N HA 0.179 4.920 4.740 0.002 0.000 0.268 20 N C -0.571 174.989 175.510 0.083 0.000 1.023 20 N CA -0.536 52.520 53.050 0.010 0.000 0.896 20 N CB 0.616 39.106 38.487 0.005 0.000 1.233 20 N HN 0.597 nan 8.380 nan 0.000 0.512 21 W N 1.981 123.326 121.300 0.075 0.000 3.077 21 W HA 0.179 4.840 4.660 0.002 0.000 0.245 21 W C 1.583 178.070 176.519 -0.054 0.000 1.316 21 W CA -0.233 57.120 57.345 0.012 0.000 1.537 21 W CB -0.011 29.402 29.460 -0.078 0.000 1.131 21 W HN 0.572 nan 8.180 nan 0.000 0.695 22 N N -0.211 118.572 118.700 0.139 0.000 2.422 22 N HA -0.025 4.716 4.740 0.002 0.000 0.181 22 N C -0.491 175.034 175.510 0.025 0.000 1.080 22 N CA 0.582 53.675 53.050 0.071 0.000 0.893 22 N CB 0.289 38.809 38.487 0.057 0.000 0.973 22 N HN -0.220 nan 8.380 nan 0.000 0.456 23 V N 2.407 122.327 119.914 0.010 0.000 2.380 23 V HA 0.362 4.483 4.120 0.002 0.000 0.286 23 V C -0.882 175.170 176.094 -0.070 0.000 1.015 23 V CA -0.728 61.564 62.300 -0.013 0.000 0.834 23 V CB 1.496 33.325 31.823 0.010 0.000 1.009 23 V HN -0.005 nan 8.190 nan 0.000 0.428 24 I N 6.689 127.173 120.570 -0.143 0.000 2.388 24 I HA 0.347 4.518 4.170 0.002 0.000 0.281 24 I C -1.357 174.703 176.117 -0.095 0.000 1.046 24 I CA -2.116 59.018 61.300 -0.276 0.000 1.187 24 I CB 1.087 38.898 38.000 -0.316 0.000 1.351 24 I HN 0.367 nan 8.210 nan 0.000 0.472 25 P HA -0.122 nan 4.420 nan 0.000 0.215 25 P C 0.218 177.531 177.300 0.022 0.000 1.153 25 P CA 1.398 64.504 63.100 0.010 0.000 0.853 25 P CB 0.339 32.056 31.700 0.028 0.000 0.788 26 D N -1.180 119.242 120.400 0.036 0.000 2.471 26 D HA 0.061 4.702 4.640 0.002 0.000 0.245 26 D C 0.556 176.893 176.300 0.062 0.000 1.116 26 D CA -0.269 53.779 54.000 0.079 0.000 0.853 26 D CB 0.856 41.742 40.800 0.144 0.000 1.123 26 D HN 0.024 nan 8.370 nan 0.000 0.540 27 E N 2.113 122.345 120.200 0.053 0.000 2.265 27 E HA -0.216 4.135 4.350 0.002 0.000 0.196 27 E C 1.290 177.935 176.600 0.073 0.000 0.996 27 E CA 0.645 57.071 56.400 0.043 0.000 0.832 27 E CB 0.385 30.108 29.700 0.039 0.000 0.756 27 E HN 0.228 nan 8.360 nan 0.000 0.491 28 K N 1.582 122.038 120.400 0.092 0.000 2.103 28 K HA -0.185 4.136 4.320 0.002 0.000 0.207 28 K C 1.393 178.090 176.600 0.161 0.000 1.048 28 K CA 1.648 57.986 56.287 0.085 0.000 0.930 28 K CB -0.070 32.408 32.500 -0.037 0.000 0.716 28 K HN 0.015 nan 8.250 nan 0.000 0.444 29 D N 0.181 120.708 120.400 0.212 0.000 2.123 29 D HA -0.179 4.462 4.640 0.002 0.000 0.196 29 D C 1.799 178.225 176.300 0.209 0.000 0.992 29 D CA 1.182 55.314 54.000 0.219 0.000 0.833 29 D CB -0.246 40.674 40.800 0.199 0.000 0.954 29 D HN 0.210 nan 8.370 nan 0.000 0.455 30 L N 1.200 122.542 121.223 0.198 0.000 2.156 30 L HA -0.065 4.276 4.340 0.002 0.000 0.208 30 L C 1.899 178.911 176.870 0.236 0.000 1.095 30 L CA 1.511 56.525 54.840 0.290 0.000 0.770 30 L CB -0.337 41.846 42.059 0.208 0.000 0.914 30 L HN -0.074 nan 8.230 nan 0.000 0.439 31 E N -0.983 119.305 120.200 0.146 0.000 2.077 31 E HA -0.186 4.165 4.350 0.002 0.000 0.193 31 E C 2.135 178.790 176.600 0.092 0.000 0.989 31 E CA 1.548 58.010 56.400 0.103 0.000 0.800 31 E CB -0.178 29.565 29.700 0.072 0.000 0.746 31 E HN 0.396 nan 8.360 nan 0.000 0.452 32 V N 1.275 121.225 119.914 0.060 0.000 2.379 32 V HA -0.205 3.916 4.120 0.002 0.000 0.245 32 V C 1.971 178.087 176.094 0.036 0.000 1.044 32 V CA 1.401 63.681 62.300 -0.033 0.000 1.036 32 V CB -0.644 30.951 31.823 -0.381 0.000 0.664 32 V HN 0.541 nan 8.190 nan 0.000 0.453 33 W N 1.562 122.842 121.300 -0.033 0.000 2.335 33 W HA -0.205 4.456 4.660 0.002 0.000 0.311 33 W C 1.975 178.499 176.519 0.009 0.000 1.213 33 W CA 2.156 59.516 57.345 0.025 0.000 1.274 33 W CB -0.376 29.164 29.460 0.133 0.000 1.148 33 W HN 0.341 nan 8.180 nan 0.000 0.498 34 D N 0.258 120.765 120.400 0.178 0.000 2.117 34 D HA -0.192 4.449 4.640 0.002 0.000 0.197 34 D C 2.098 178.377 176.300 -0.035 0.000 0.987 34 D CA 1.784 55.817 54.000 0.055 0.000 0.829 34 D CB -0.381 40.488 40.800 0.115 0.000 0.961 34 D HN 0.085 nan 8.370 nan 0.000 0.460 35 R N 0.803 121.299 120.500 -0.006 0.000 2.066 35 R HA -0.013 4.328 4.340 0.002 0.000 0.232 35 R C 2.314 178.599 176.300 -0.024 0.000 1.131 35 R CA 1.025 57.120 56.100 -0.008 0.000 0.955 35 R CB -0.756 29.552 30.300 0.013 0.000 0.851 35 R HN 0.173 nan 8.270 nan 0.000 0.432 36 L N -0.016 121.177 121.223 -0.051 0.000 2.027 36 L HA -0.113 4.228 4.340 0.002 0.000 0.206 36 L C 2.467 179.284 176.870 -0.088 0.000 1.074 36 L CA 1.921 56.742 54.840 -0.032 0.000 0.745 36 L CB -1.049 41.001 42.059 -0.014 0.000 0.898 36 L HN 0.447 nan 8.230 nan 0.000 0.433 37 T N -2.914 111.459 114.554 -0.302 0.000 2.867 37 T HA -0.095 4.256 4.350 0.002 0.000 0.268 37 T C 1.910 176.553 174.700 -0.094 0.000 1.057 37 T CA 1.014 62.925 62.100 -0.316 0.000 1.136 37 T CB -0.850 67.614 68.868 -0.674 0.000 0.874 37 T HN 0.390 nan 8.240 nan 0.000 0.466 38 G N 1.539 110.294 108.800 -0.075 0.000 2.443 38 G HA2 -0.121 3.840 3.960 0.002 0.000 0.219 38 G HA3 -0.121 3.840 3.960 0.002 0.000 0.219 38 G C 1.390 176.327 174.900 0.062 0.000 1.131 38 G CA 0.232 45.332 45.100 -0.000 0.000 0.775 38 G HN 0.499 nan 8.290 nan 0.000 0.547 39 N N -0.017 118.732 118.700 0.082 0.000 2.295 39 N HA 0.125 4.866 4.740 0.002 0.000 0.221 39 N C -0.162 175.508 175.510 0.266 0.000 1.129 39 N CA -0.618 52.511 53.050 0.132 0.000 0.836 39 N CB -0.085 38.462 38.487 0.100 0.000 1.040 39 N HN 0.277 nan 8.380 nan 0.000 0.494 40 F N 2.782 122.786 119.950 0.090 0.000 2.607 40 F HA 0.156 4.684 4.527 0.002 0.000 0.374 40 F C 0.235 176.152 175.800 0.195 0.000 1.104 40 F CA -0.410 57.639 58.000 0.082 0.000 1.296 40 F CB 0.360 39.374 39.000 0.023 0.000 1.085 40 F HN 0.072 nan 8.300 nan 0.000 0.584 41 W N 6.335 127.054 121.300 -0.969 0.000 3.146 41 W HA 0.648 5.309 4.660 0.002 0.000 0.319 41 W C -2.683 173.314 176.519 -0.870 0.000 1.258 41 W CA -1.532 55.336 57.345 -0.796 0.000 1.189 41 W CB 0.701 29.927 29.460 -0.389 0.000 1.412 41 W HN 0.531 nan 8.180 nan 0.000 0.567 42 L N 2.660 123.640 121.223 -0.405 0.000 2.401 42 L HA 0.351 4.692 4.340 0.002 0.000 0.266 42 L C -1.048 175.823 176.870 0.002 0.000 0.991 42 L CA -2.110 52.497 54.840 -0.389 0.000 0.818 42 L CB 3.114 45.023 42.059 -0.249 0.000 1.321 42 L HN 0.106 nan 8.230 nan 0.000 0.413 43 P HA -0.190 nan 4.420 nan 0.000 0.218 43 P C 0.677 177.995 177.300 0.030 0.000 1.146 43 P CA 1.271 64.436 63.100 0.109 0.000 0.813 43 P CB 0.434 32.134 31.700 0.001 0.000 0.778 44 E N 0.246 120.444 120.200 -0.004 0.000 2.401 44 E HA -0.153 4.198 4.350 0.002 0.000 0.199 44 E C 2.026 178.625 176.600 -0.002 0.000 1.023 44 E CA 0.809 57.205 56.400 -0.006 0.000 0.859 44 E CB -0.722 28.975 29.700 -0.006 0.000 0.780 44 E HN 0.406 nan 8.360 nan 0.000 0.523 45 K N 0.287 120.693 120.400 0.009 0.000 2.217 45 K HA -0.066 4.256 4.320 0.002 0.000 0.202 45 K C -0.145 176.440 176.600 -0.026 0.000 1.051 45 K CA 0.559 56.845 56.287 -0.001 0.000 0.952 45 K CB 0.196 32.705 32.500 0.015 0.000 0.736 45 K HN 0.023 nan 8.250 nan 0.000 0.453 46 I N 3.010 123.559 120.570 -0.035 0.000 2.336 46 I HA 0.170 4.341 4.170 0.002 0.000 0.292 46 I C -2.212 173.876 176.117 -0.048 0.000 0.991 46 I CA -2.960 58.302 61.300 -0.064 0.000 1.227 46 I CB 1.493 39.429 38.000 -0.107 0.000 1.366 46 I HN 0.036 nan 8.210 nan 0.000 0.466 47 P HA 0.107 nan 4.420 nan 0.000 0.260 47 P C 0.677 177.957 177.300 -0.033 0.000 1.651 47 P CA -0.086 62.995 63.100 -0.033 0.000 1.139 47 P CB 0.670 32.354 31.700 -0.028 0.000 1.756 48 V N 2.683 122.576 119.914 -0.035 0.000 2.626 48 V HA -0.210 3.911 4.120 0.002 0.000 0.252 48 V C 2.697 178.776 176.094 -0.024 0.000 1.067 48 V CA 2.341 64.620 62.300 -0.034 0.000 1.081 48 V CB -1.305 30.492 31.823 -0.043 0.000 0.686 48 V HN 0.515 nan 8.190 nan 0.000 0.468 49 S N 1.086 116.774 115.700 -0.019 0.000 2.420 49 S HA -0.247 4.224 4.470 0.002 0.000 0.237 49 S C 1.619 176.220 174.600 0.002 0.000 1.023 49 S CA 1.645 59.839 58.200 -0.010 0.000 0.991 49 S CB -0.685 62.513 63.200 -0.005 0.000 0.792 49 S HN 0.650 nan 8.310 nan 0.000 0.488 50 N N 1.808 120.508 118.700 -0.001 0.000 2.550 50 N HA 0.006 4.747 4.740 0.002 0.000 0.186 50 N C 0.383 175.906 175.510 0.021 0.000 1.110 50 N CA 0.880 53.934 53.050 0.007 0.000 0.912 50 N CB -0.311 38.173 38.487 -0.003 0.000 0.968 50 N HN 0.481 nan 8.380 nan 0.000 0.448 51 D N 0.330 120.744 120.400 0.025 0.000 2.349 51 D HA 0.152 4.793 4.640 0.002 0.000 0.215 51 D C 1.901 178.264 176.300 0.105 0.000 1.016 51 D CA -0.112 53.922 54.000 0.058 0.000 0.870 51 D CB 0.254 41.085 40.800 0.052 0.000 0.917 51 D HN 0.266 nan 8.370 nan 0.000 0.524 52 I N 0.661 121.278 120.570 0.079 0.000 2.194 52 I HA -0.303 3.868 4.170 0.002 0.000 0.246 52 I C 2.447 178.667 176.117 0.171 0.000 1.093 52 I CA 1.028 62.403 61.300 0.125 0.000 1.355 52 I CB -0.105 37.941 38.000 0.077 0.000 1.046 52 I HN -0.005 nan 8.210 nan 0.000 0.413 53 Q N 0.625 120.490 119.800 0.110 0.000 2.030 53 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 53 Q C 2.538 178.599 176.000 0.101 0.000 0.986 53 Q CA 2.402 58.258 55.803 0.088 0.000 0.843 53 Q CB -0.378 28.392 28.738 0.053 0.000 0.904 53 Q HN 0.645 nan 8.270 nan 0.000 0.420 54 S N -0.306 115.463 115.700 0.114 0.000 2.406 54 S HA -0.107 4.364 4.470 0.002 0.000 0.228 54 S C 1.649 176.349 174.600 0.167 0.000 1.020 54 S CA 0.473 58.737 58.200 0.107 0.000 0.965 54 S CB -0.819 62.435 63.200 0.090 0.000 0.798 54 S HN 0.566 nan 8.310 nan 0.000 0.488 55 W N 3.078 124.391 121.300 0.021 0.000 2.338 55 W HA -0.121 4.540 4.660 0.002 0.000 0.304 55 W C 0.966 177.494 176.519 0.015 0.000 1.212 55 W CA 1.394 58.755 57.345 0.027 0.000 1.264 55 W CB -0.521 28.964 29.460 0.042 0.000 1.142 55 W HN 0.303 nan 8.180 nan 0.000 0.512 56 N N 0.870 119.641 118.700 0.118 0.000 2.520 56 N HA -0.108 4.633 4.740 0.002 0.000 0.185 56 N C 1.050 176.518 175.510 -0.071 0.000 1.068 56 N CA 1.141 54.181 53.050 -0.016 0.000 0.911 56 N CB -0.325 38.200 38.487 0.064 0.000 0.961 56 N HN 0.349 nan 8.380 nan 0.000 0.446 57 K N -0.378 119.993 120.400 -0.050 0.000 2.372 57 K HA 0.256 4.577 4.320 0.002 0.000 0.200 57 K C 0.148 176.695 176.600 -0.087 0.000 1.022 57 K CA -0.027 56.228 56.287 -0.053 0.000 1.125 57 K CB 0.456 32.947 32.500 -0.015 0.000 0.855 57 K HN 0.093 nan 8.250 nan 0.000 0.524 58 M N 1.308 120.807 119.600 -0.168 0.000 2.367 58 M HA 0.098 4.580 4.480 0.002 0.000 0.339 58 M C 0.555 176.707 176.300 -0.247 0.000 1.177 58 M CA -0.583 54.599 55.300 -0.197 0.000 1.068 58 M CB 1.515 33.953 32.600 -0.269 0.000 1.602 58 M HN 0.031 nan 8.290 nan 0.000 0.457 59 T N -0.866 113.580 114.554 -0.181 0.000 2.802 59 T HA 0.196 4.547 4.350 0.002 0.000 0.305 59 T C -2.151 172.402 174.700 -0.246 0.000 1.053 59 T CA -1.304 60.689 62.100 -0.179 0.000 1.058 59 T CB 0.360 69.151 68.868 -0.129 0.000 0.988 59 T HN 0.396 nan 8.240 nan 0.000 0.539 60 P HA -0.072 nan 4.420 nan 0.000 0.216 60 P C 1.568 178.724 177.300 -0.239 0.000 1.150 60 P CA 0.953 63.918 63.100 -0.225 0.000 0.837 60 P CB 0.022 31.623 31.700 -0.165 0.000 0.786 61 Q N -0.309 119.357 119.800 -0.224 0.000 2.119 61 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 61 Q C 2.028 177.841 176.000 -0.312 0.000 0.972 61 Q CA 1.468 57.116 55.803 -0.259 0.000 0.847 61 Q CB -0.785 27.806 28.738 -0.243 0.000 0.903 61 Q HN 0.416 nan 8.270 nan 0.000 0.433 62 E N 0.140 120.171 120.200 -0.282 0.000 2.072 62 E HA -0.173 4.178 4.350 0.002 0.000 0.191 62 E C 2.074 178.519 176.600 -0.259 0.000 0.985 62 E CA 0.845 57.090 56.400 -0.259 0.000 0.801 62 E CB -0.020 29.603 29.700 -0.129 0.000 0.750 62 E HN 0.422 nan 8.360 nan 0.000 0.452 63 Q N 0.313 119.896 119.800 -0.361 0.000 2.124 63 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 63 Q C 2.309 178.199 176.000 -0.182 0.000 0.977 63 Q CA 0.834 56.384 55.803 -0.422 0.000 0.850 63 Q CB -0.078 28.222 28.738 -0.730 0.000 0.901 63 Q HN 0.179 nan 8.270 nan 0.000 0.429 64 L N 0.626 121.698 121.223 -0.251 0.000 2.027 64 L HA -0.109 4.232 4.340 0.002 0.000 0.206 64 L C 2.197 178.848 176.870 -0.365 0.000 1.074 64 L CA 2.024 56.696 54.840 -0.280 0.000 0.745 64 L CB -0.755 41.125 42.059 -0.299 0.000 0.898 64 L HN 0.110 nan 8.230 nan 0.000 0.433 65 A N -1.663 120.922 122.820 -0.392 0.000 1.940 65 A HA -0.215 4.106 4.320 0.002 0.000 0.219 65 A C 2.254 179.611 177.584 -0.378 0.000 1.176 65 A CA 2.322 54.073 52.037 -0.477 0.000 0.631 65 A CB -1.201 17.487 19.000 -0.521 0.000 0.814 65 A HN 0.525 nan 8.150 nan 0.000 0.446 66 T N 0.138 114.542 114.554 -0.250 0.000 2.708 66 T HA -0.141 4.210 4.350 0.002 0.000 0.266 66 T C 1.992 176.525 174.700 -0.278 0.000 1.037 66 T CA 1.649 63.577 62.100 -0.287 0.000 1.146 66 T CB -0.260 68.584 68.868 -0.039 0.000 0.865 66 T HN 0.314 nan 8.240 nan 0.000 0.435 67 M N 1.080 120.619 119.600 -0.102 0.000 2.086 67 M HA -0.011 4.470 4.480 0.002 0.000 0.261 67 M C 2.317 178.550 176.300 -0.111 0.000 1.067 67 M CA 1.549 56.813 55.300 -0.059 0.000 1.116 67 M CB -1.053 31.416 32.600 -0.218 0.000 1.348 67 M HN 0.216 nan 8.290 nan 0.000 0.407 68 R N -0.506 119.749 120.500 -0.407 0.000 2.066 68 R HA -0.065 4.276 4.340 0.002 0.000 0.232 68 R C 2.346 178.508 176.300 -0.230 0.000 1.131 68 R CA 1.135 56.809 56.100 -0.709 0.000 0.955 68 R CB -0.614 28.762 30.300 -1.539 0.000 0.851 68 R HN 0.185 nan 8.270 nan 0.000 0.432 69 V N 0.784 120.585 119.914 -0.189 0.000 2.287 69 V HA -0.248 3.873 4.120 0.002 0.000 0.248 69 V C 2.100 178.343 176.094 0.249 0.000 1.053 69 V CA 1.700 64.033 62.300 0.056 0.000 1.027 69 V CB -0.504 31.324 31.823 0.009 0.000 0.646 69 V HN 0.168 nan 8.190 nan 0.000 0.447 70 F N 0.780 120.757 119.950 0.044 0.000 2.186 70 F HA -0.115 4.413 4.527 0.002 0.000 0.299 70 F C 2.613 178.293 175.800 -0.200 0.000 1.090 70 F CA 1.611 59.515 58.000 -0.160 0.000 1.307 70 F CB -1.728 37.258 39.000 -0.023 0.000 1.019 70 F HN 0.170 nan 8.300 nan 0.000 0.489 71 T N -0.692 114.026 114.554 0.272 0.000 2.821 71 T HA -0.070 4.281 4.350 0.002 0.000 0.267 71 T C 2.352 177.133 174.700 0.135 0.000 1.046 71 T CA 1.281 63.445 62.100 0.107 0.000 1.139 71 T CB -0.811 68.060 68.868 0.006 0.000 0.871 71 T HN 0.372 nan 8.240 nan 0.000 0.454 72 G N 1.219 110.186 108.800 0.277 0.000 2.408 72 G HA2 -0.075 3.886 3.960 0.002 0.000 0.217 72 G HA3 -0.075 3.886 3.960 0.002 0.000 0.217 72 G C 1.472 176.456 174.900 0.141 0.000 1.150 72 G CA 0.314 45.572 45.100 0.264 0.000 0.776 72 G HN 0.423 nan 8.290 nan 0.000 0.542 73 L N 0.415 121.687 121.223 0.082 0.000 2.056 73 L HA -0.055 4.286 4.340 0.002 0.000 0.207 73 L C 3.168 180.114 176.870 0.128 0.000 1.078 73 L CA 1.433 56.329 54.840 0.094 0.000 0.749 73 L CB -0.763 41.208 42.059 -0.147 0.000 0.901 73 L HN 0.144 nan 8.230 nan 0.000 0.433 74 T N 0.464 114.977 114.554 -0.069 0.000 2.759 74 T HA -0.215 4.136 4.350 0.002 0.000 0.269 74 T C 1.816 176.662 174.700 0.244 0.000 1.042 74 T CA 1.454 63.657 62.100 0.172 0.000 1.140 74 T CB -0.269 68.712 68.868 0.188 0.000 0.864 74 T HN 0.134 nan 8.240 nan 0.000 0.455 75 L N 0.930 122.264 121.223 0.185 0.000 2.017 75 L HA 0.048 4.389 4.340 0.002 0.000 0.208 75 L C 2.118 179.093 176.870 0.175 0.000 1.073 75 L CA 1.615 56.556 54.840 0.168 0.000 0.745 75 L CB -0.684 41.436 42.059 0.101 0.000 0.894 75 L HN 0.247 nan 8.230 nan 0.000 0.432 76 L N -0.812 120.520 121.223 0.182 0.000 2.093 76 L HA -0.170 4.171 4.340 0.002 0.000 0.208 76 L C 2.249 179.355 176.870 0.393 0.000 1.085 76 L CA 1.199 56.122 54.840 0.138 0.000 0.755 76 L CB -0.888 41.073 42.059 -0.162 0.000 0.904 76 L HN 0.292 nan 8.230 nan 0.000 0.435 77 D N -0.397 120.368 120.400 0.609 0.000 2.178 77 D HA -0.134 4.507 4.640 0.002 0.000 0.201 77 D C 2.116 178.607 176.300 0.318 0.000 0.980 77 D CA 1.557 55.887 54.000 0.549 0.000 0.842 77 D CB 0.045 41.113 40.800 0.447 0.000 0.948 77 D HN 0.302 nan 8.370 nan 0.000 0.472 78 T N 1.059 115.771 114.554 0.264 0.000 2.777 78 T HA -0.050 4.301 4.350 0.002 0.000 0.266 78 T C 2.266 177.063 174.700 0.161 0.000 1.040 78 T CA 0.512 62.725 62.100 0.189 0.000 1.141 78 T CB -0.029 68.950 68.868 0.184 0.000 0.868 78 T HN 0.148 nan 8.240 nan 0.000 0.444 79 I N 0.834 121.509 120.570 0.176 0.000 2.202 79 I HA -0.171 4.000 4.170 0.002 0.000 0.242 79 I C 2.816 179.018 176.117 0.142 0.000 1.091 79 I CA 1.182 62.578 61.300 0.161 0.000 1.368 79 I CB -0.350 37.758 38.000 0.179 0.000 1.058 79 I HN 0.168 nan 8.210 nan 0.000 0.410 80 Q N 1.143 121.061 119.800 0.196 0.000 2.124 80 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 80 Q C 2.088 178.119 176.000 0.051 0.000 0.977 80 Q CA 2.140 58.033 55.803 0.150 0.000 0.850 80 Q CB -0.524 28.418 28.738 0.340 0.000 0.901 80 Q HN 0.499 nan 8.270 nan 0.000 0.429 81 G N -1.333 107.520 108.800 0.088 0.000 2.396 81 G HA2 -0.188 3.773 3.960 0.002 0.000 0.214 81 G HA3 -0.188 3.773 3.960 0.002 0.000 0.214 81 G C 1.409 176.324 174.900 0.025 0.000 1.166 81 G CA 1.192 46.317 45.100 0.041 0.000 0.793 81 G HN 0.536 nan 8.290 nan 0.000 0.533 82 T N -2.441 112.136 114.554 0.038 0.000 3.044 82 T HA 0.279 4.630 4.350 0.002 0.000 0.250 82 T C 1.705 176.407 174.700 0.003 0.000 1.081 82 T CA 0.953 63.072 62.100 0.031 0.000 1.040 82 T CB 0.629 69.529 68.868 0.053 0.000 0.962 82 T HN 0.045 nan 8.240 nan 0.000 0.506 83 V N 0.196 120.090 119.914 -0.033 0.000 3.102 83 V HA 0.410 4.531 4.120 0.002 0.000 0.225 83 V C 2.798 178.690 176.094 -0.335 0.000 1.301 83 V CA 0.538 62.792 62.300 -0.075 0.000 1.308 83 V CB -0.761 31.091 31.823 0.049 0.000 1.129 83 V HN 0.455 nan 8.190 nan 0.000 0.502 84 G N 0.710 109.170 108.800 -0.568 0.000 2.524 84 G HA2 -0.171 3.790 3.960 0.002 0.000 0.215 84 G HA3 -0.171 3.790 3.960 0.002 0.000 0.215 84 G C 1.753 176.264 174.900 -0.649 0.000 1.239 84 G CA 1.458 45.812 45.100 -1.243 0.000 0.798 84 G HN 0.586 nan 8.290 nan 0.000 0.557 85 A N 0.395 123.020 122.820 -0.325 0.000 1.908 85 A HA -0.040 4.281 4.320 0.002 0.000 0.218 85 A C 2.376 179.835 177.584 -0.208 0.000 1.181 85 A CA 1.764 53.664 52.037 -0.229 0.000 0.627 85 A CB -0.411 18.539 19.000 -0.083 0.000 0.818 85 A HN 0.305 nan 8.150 nan 0.000 0.445 86 I N 0.848 121.331 120.570 -0.145 0.000 2.286 86 I HA -0.215 3.956 4.170 0.002 0.000 0.248 86 I C 2.794 178.853 176.117 -0.096 0.000 1.115 86 I CA 1.918 63.173 61.300 -0.075 0.000 1.392 86 I CB -0.433 37.542 38.000 -0.041 0.000 1.065 86 I HN 0.485 nan 8.210 nan 0.000 0.418 87 S N -0.008 115.593 115.700 -0.164 0.000 2.474 87 S HA -0.054 4.417 4.470 0.002 0.000 0.235 87 S C 1.851 176.390 174.600 -0.102 0.000 0.997 87 S CA 0.700 58.838 58.200 -0.102 0.000 0.949 87 S CB -0.732 62.418 63.200 -0.084 0.000 0.766 87 S HN 0.472 nan 8.310 nan 0.000 0.517 88 L N 0.485 121.571 121.223 -0.227 0.000 2.418 88 L HA 0.085 4.426 4.340 0.002 0.000 0.218 88 L C 2.221 179.021 176.870 -0.116 0.000 1.125 88 L CA 0.108 54.764 54.840 -0.306 0.000 0.835 88 L CB -0.501 41.050 42.059 -0.847 0.000 0.953 88 L HN 0.287 nan 8.230 nan 0.000 0.454 89 L N 0.660 121.881 121.223 -0.003 0.000 1.989 89 L HA -0.143 4.198 4.340 0.002 0.000 0.211 89 L C 0.163 177.105 176.870 0.119 0.000 1.071 89 L CA 2.335 57.272 54.840 0.161 0.000 0.749 89 L CB -2.597 39.537 42.059 0.125 0.000 0.890 89 L HN 0.214 nan 8.230 nan 0.000 0.431 90 P HA -0.114 nan 4.420 nan 0.000 0.221 90 P C 0.647 177.980 177.300 0.056 0.000 1.145 90 P CA 1.207 64.341 63.100 0.058 0.000 0.795 90 P CB -0.005 31.724 31.700 0.048 0.000 0.775 91 D N -1.236 119.203 120.400 0.065 0.000 2.369 91 D HA 0.137 4.778 4.640 0.002 0.000 0.211 91 D C 0.752 177.095 176.300 0.072 0.000 1.077 91 D CA -0.022 54.010 54.000 0.054 0.000 0.842 91 D CB -0.107 40.718 40.800 0.042 0.000 0.947 91 D HN 0.066 nan 8.370 nan 0.000 0.509 92 A N 1.493 124.387 122.820 0.124 0.000 2.565 92 A HA -0.086 4.235 4.320 0.002 0.000 0.237 92 A C 1.443 179.048 177.584 0.036 0.000 1.053 92 A CA 0.179 52.293 52.037 0.129 0.000 0.755 92 A CB 0.608 19.693 19.000 0.141 0.000 0.980 92 A HN -0.089 nan 8.150 nan 0.000 0.506 93 E N 0.368 120.576 120.200 0.013 0.000 2.107 93 E HA -0.059 4.293 4.350 0.002 0.000 0.191 93 E C 0.962 177.544 176.600 -0.030 0.000 0.982 93 E CA 1.704 58.093 56.400 -0.019 0.000 0.809 93 E CB 0.016 29.696 29.700 -0.033 0.000 0.756 93 E HN 0.920 nan 8.360 nan 0.000 0.459 94 T N -3.902 110.628 114.554 -0.039 0.000 2.896 94 T HA 0.409 4.760 4.350 0.002 0.000 0.297 94 T C 0.971 175.557 174.700 -0.190 0.000 1.108 94 T CA -0.686 61.358 62.100 -0.093 0.000 1.004 94 T CB 1.338 70.196 68.868 -0.017 0.000 1.159 94 T HN -0.202 nan 8.240 nan 0.000 0.499 95 M N 0.217 119.596 119.600 -0.369 0.000 2.296 95 M HA -0.001 4.480 4.480 0.002 0.000 0.265 95 M C 1.739 177.705 176.300 -0.556 0.000 1.064 95 M CA 1.478 56.517 55.300 -0.435 0.000 1.109 95 M CB -0.581 31.713 32.600 -0.509 0.000 1.396 95 M HN 0.802 nan 8.290 nan 0.000 0.430 96 H N -0.487 118.338 119.070 -0.408 0.000 2.389 96 H HA -0.118 4.439 4.556 0.002 0.000 0.299 96 H C 2.034 177.234 175.328 -0.212 0.000 1.081 96 H CA 1.450 57.161 56.048 -0.561 0.000 1.345 96 H CB -0.083 29.268 29.762 -0.686 0.000 1.393 96 H HN 0.452 nan 8.280 nan 0.000 0.520 97 E N 1.271 121.428 120.200 -0.073 0.000 2.110 97 E HA -0.200 4.151 4.350 0.002 0.000 0.193 97 E C 1.583 178.007 176.600 -0.294 0.000 0.988 97 E CA 1.006 57.337 56.400 -0.115 0.000 0.804 97 E CB 0.137 29.771 29.700 -0.109 0.000 0.745 97 E HN 0.611 nan 8.360 nan 0.000 0.458 98 E N 0.263 120.389 120.200 -0.123 0.000 2.077 98 E HA -0.198 4.153 4.350 0.002 0.000 0.193 98 E C 2.102 178.761 176.600 0.098 0.000 0.989 98 E CA 0.917 57.337 56.400 0.032 0.000 0.800 98 E CB -0.166 29.553 29.700 0.032 0.000 0.746 98 E HN 0.346 nan 8.360 nan 0.000 0.452 99 A N 1.120 123.990 122.820 0.085 0.000 1.908 99 A HA -0.168 4.153 4.320 0.002 0.000 0.218 99 A C 2.531 180.378 177.584 0.439 0.000 1.181 99 A CA 1.298 53.487 52.037 0.253 0.000 0.627 99 A CB -0.751 18.382 19.000 0.222 0.000 0.818 99 A HN 0.122 nan 8.150 nan 0.000 0.445 100 V N -1.170 118.945 119.914 0.335 0.000 2.343 100 V HA -0.280 3.841 4.120 0.002 0.000 0.247 100 V C 2.419 178.661 176.094 0.246 0.000 1.051 100 V CA 2.000 64.477 62.300 0.295 0.000 1.036 100 V CB -1.059 30.789 31.823 0.042 0.000 0.654 100 V HN 0.658 nan 8.190 nan 0.000 0.451 101 Y N 1.364 121.807 120.300 0.238 0.000 2.274 101 Y HA -0.209 4.342 4.550 0.002 0.000 0.290 101 Y C 2.930 178.902 175.900 0.120 0.000 1.145 101 Y CA 1.437 59.628 58.100 0.152 0.000 1.203 101 Y CB -1.683 36.855 38.460 0.130 0.000 0.984 101 Y HN 0.517 nan 8.280 nan 0.000 0.533 102 T N -2.008 112.731 114.554 0.308 0.000 2.867 102 T HA -0.187 4.164 4.350 0.002 0.000 0.268 102 T C 1.850 176.682 174.700 0.220 0.000 1.057 102 T CA 1.326 63.564 62.100 0.231 0.000 1.136 102 T CB -0.489 68.505 68.868 0.210 0.000 0.874 102 T HN 0.411 nan 8.240 nan 0.000 0.466 103 N N 1.433 120.271 118.700 0.230 0.000 2.171 103 N HA -0.037 4.704 4.740 0.002 0.000 0.184 103 N C 1.991 177.578 175.510 0.129 0.000 1.021 103 N CA 1.158 54.306 53.050 0.165 0.000 0.854 103 N CB -0.266 38.235 38.487 0.023 0.000 0.994 103 N HN 0.500 nan 8.380 nan 0.000 0.426 104 I N 1.389 122.004 120.570 0.074 0.000 2.226 104 I HA -0.231 3.940 4.170 0.002 0.000 0.245 104 I C 2.603 178.680 176.117 -0.066 0.000 1.100 104 I CA 1.065 62.292 61.300 -0.121 0.000 1.374 104 I CB -0.406 37.459 38.000 -0.227 0.000 1.057 104 I HN 0.144 nan 8.210 nan 0.000 0.413 105 A N 1.027 123.869 122.820 0.036 0.000 1.865 105 A HA -0.285 4.036 4.320 0.002 0.000 0.217 105 A C 2.243 179.862 177.584 0.058 0.000 1.191 105 A CA 1.778 53.841 52.037 0.044 0.000 0.623 105 A CB -1.051 17.998 19.000 0.081 0.000 0.826 105 A HN 0.460 nan 8.150 nan 0.000 0.444 106 F N 0.317 120.249 119.950 -0.030 0.000 2.069 106 F HA -0.191 4.337 4.527 0.002 0.000 0.298 106 F C 2.158 177.895 175.800 -0.105 0.000 1.113 106 F CA 2.031 60.003 58.000 -0.047 0.000 1.214 106 F CB -0.372 38.609 39.000 -0.031 0.000 0.978 106 F HN 0.108 nan 8.300 nan 0.000 0.474 107 M N 0.382 119.689 119.600 -0.489 0.000 2.279 107 M HA -0.146 4.335 4.480 0.002 0.000 0.264 107 M C 1.964 177.767 176.300 -0.828 0.000 1.062 107 M CA 1.199 56.064 55.300 -0.725 0.000 1.099 107 M CB -1.308 31.089 32.600 -0.339 0.000 1.394 107 M HN 0.190 nan 8.290 nan 0.000 0.426 108 E N -0.029 119.869 120.200 -0.503 0.000 2.110 108 E HA -0.077 4.274 4.350 0.002 0.000 0.193 108 E C 2.168 178.636 176.600 -0.221 0.000 0.988 108 E CA 1.043 57.228 56.400 -0.359 0.000 0.804 108 E CB -0.272 29.397 29.700 -0.051 0.000 0.745 108 E HN 0.417 nan 8.360 nan 0.000 0.458 109 S N 0.501 116.070 115.700 -0.218 0.000 2.383 109 S HA -0.084 4.387 4.470 0.002 0.000 0.227 109 S C 2.244 176.707 174.600 -0.228 0.000 1.026 109 S CA 0.781 58.904 58.200 -0.127 0.000 0.981 109 S CB -0.096 63.080 63.200 -0.040 0.000 0.818 109 S HN 0.052 nan 8.310 nan 0.000 0.472 110 V N 1.794 121.410 119.914 -0.496 0.000 2.343 110 V HA -0.217 3.904 4.120 0.002 0.000 0.247 110 V C 2.017 177.890 176.094 -0.367 0.000 1.051 110 V CA 1.728 63.687 62.300 -0.569 0.000 1.036 110 V CB -0.878 30.360 31.823 -0.974 0.000 0.654 110 V HN 0.616 nan 8.190 nan 0.000 0.451 111 H N 0.079 118.932 119.070 -0.361 0.000 2.319 111 H HA -0.153 4.404 4.556 0.002 0.000 0.299 111 H C 2.374 177.587 175.328 -0.191 0.000 1.092 111 H CA 1.161 57.069 56.048 -0.234 0.000 1.302 111 H CB -0.094 29.612 29.762 -0.092 0.000 1.373 111 H HN 0.481 nan 8.280 nan 0.000 0.497 112 A N 1.327 124.227 122.820 0.134 0.000 1.902 112 A HA -0.214 4.107 4.320 0.002 0.000 0.217 112 A C 2.216 179.877 177.584 0.129 0.000 1.181 112 A CA 1.770 53.954 52.037 0.246 0.000 0.623 112 A CB -0.442 18.686 19.000 0.214 0.000 0.818 112 A HN 0.327 nan 8.150 nan 0.000 0.443 113 K N 0.400 120.800 120.400 0.000 0.000 2.097 113 K HA -0.152 4.169 4.320 0.002 0.000 0.206 113 K C 2.266 178.813 176.600 -0.089 0.000 1.049 113 K CA 1.711 57.982 56.287 -0.026 0.000 0.933 113 K CB -0.215 32.244 32.500 -0.069 0.000 0.717 113 K HN 0.601 nan 8.250 nan 0.000 0.442 114 S N -0.403 115.177 115.700 -0.200 0.000 2.400 114 S HA -0.192 4.279 4.470 0.002 0.000 0.232 114 S C 1.832 176.215 174.600 -0.362 0.000 1.025 114 S CA 0.950 58.993 58.200 -0.261 0.000 0.993 114 S CB -0.635 62.426 63.200 -0.232 0.000 0.808 114 S HN 0.376 nan 8.310 nan 0.000 0.478 115 Y N 2.150 122.307 120.300 -0.238 0.000 2.242 115 Y HA 0.069 4.620 4.550 0.002 0.000 0.291 115 Y C 3.129 178.719 175.900 -0.516 0.000 1.137 115 Y CA 0.793 58.602 58.100 -0.486 0.000 1.181 115 Y CB -0.925 37.257 38.460 -0.464 0.000 0.989 115 Y HN 0.275 nan 8.280 nan 0.000 0.527 116 S N -0.053 115.607 115.700 -0.066 0.000 2.383 116 S HA -0.171 4.300 4.470 0.002 0.000 0.227 116 S C 1.786 176.412 174.600 0.042 0.000 1.026 116 S CA 1.267 59.507 58.200 0.067 0.000 0.981 116 S CB -0.381 62.904 63.200 0.143 0.000 0.818 116 S HN 0.503 nan 8.310 nan 0.000 0.472 117 N N 1.463 120.146 118.700 -0.028 0.000 2.104 117 N HA 0.009 4.750 4.740 0.002 0.000 0.190 117 N C 1.539 177.035 175.510 -0.023 0.000 1.024 117 N CA 1.107 54.144 53.050 -0.023 0.000 0.853 117 N CB -0.322 38.134 38.487 -0.052 0.000 1.008 117 N HN 0.368 nan 8.380 nan 0.000 0.424 118 I N -0.277 120.244 120.570 -0.081 0.000 2.113 118 I HA -0.265 3.906 4.170 0.002 0.000 0.238 118 I C 1.483 177.648 176.117 0.080 0.000 1.070 118 I CA 0.930 62.200 61.300 -0.049 0.000 1.332 118 I CB -0.324 37.616 38.000 -0.100 0.000 1.044 118 I HN 0.034 nan 8.210 nan 0.000 0.402 119 F N 0.876 120.863 119.950 0.061 0.000 2.091 119 F HA -0.249 4.279 4.527 0.002 0.000 0.299 119 F C 2.613 178.411 175.800 -0.004 0.000 1.103 119 F CA 1.449 59.474 58.000 0.042 0.000 1.228 119 F CB -1.191 37.904 39.000 0.160 0.000 0.984 119 F HN 0.048 nan 8.300 nan 0.000 0.477 120 M N -0.914 118.822 119.600 0.228 0.000 2.279 120 M HA -0.181 4.300 4.480 0.002 0.000 0.264 120 M C 1.829 178.159 176.300 0.050 0.000 1.062 120 M CA 1.801 57.174 55.300 0.121 0.000 1.099 120 M CB -0.687 31.971 32.600 0.096 0.000 1.394 120 M HN 0.066 nan 8.290 nan 0.000 0.426 121 T N 0.212 114.776 114.554 0.017 0.000 2.894 121 T HA 0.092 4.443 4.350 0.002 0.000 0.258 121 T C 1.760 176.404 174.700 -0.093 0.000 1.043 121 T CA 0.856 62.938 62.100 -0.029 0.000 1.141 121 T CB 0.045 68.891 68.868 -0.038 0.000 0.873 121 T HN 0.310 nan 8.240 nan 0.000 0.449 122 L N -0.018 121.084 121.223 -0.203 0.000 2.316 122 L HA 0.434 4.775 4.340 0.002 0.000 0.207 122 L C 1.284 177.903 176.870 -0.419 0.000 1.070 122 L CA -0.098 54.441 54.840 -0.503 0.000 0.820 122 L CB -0.202 41.221 42.059 -1.060 0.000 0.992 122 L HN 0.118 nan 8.230 nan 0.000 0.466 123 A N 0.215 122.911 122.820 -0.207 0.000 2.282 123 A HA 0.547 4.868 4.320 0.002 0.000 0.319 123 A C 0.251 177.867 177.584 0.055 0.000 1.121 123 A CA -0.354 51.682 52.037 -0.001 0.000 0.836 123 A CB 0.731 19.710 19.000 -0.034 0.000 1.146 123 A HN 0.217 nan 8.150 nan 0.000 0.494 124 S N 0.226 115.980 115.700 0.091 0.000 2.601 124 S HA 0.262 4.733 4.470 0.002 0.000 0.271 124 S C 0.929 175.557 174.600 0.046 0.000 1.305 124 S CA 0.298 58.539 58.200 0.068 0.000 1.022 124 S CB 0.810 64.054 63.200 0.072 0.000 0.940 124 S HN 0.628 nan 8.310 nan 0.000 0.525 125 T N 2.881 117.462 114.554 0.045 0.000 2.803 125 T HA -0.012 4.339 4.350 0.002 0.000 0.269 125 T C -1.037 173.687 174.700 0.040 0.000 1.052 125 T CA 1.622 63.748 62.100 0.044 0.000 1.136 125 T CB -1.383 67.508 68.868 0.039 0.000 0.864 125 T HN 0.576 nan 8.240 nan 0.000 0.467 126 P HA -0.024 nan 4.420 nan 0.000 0.216 126 P C 1.692 179.005 177.300 0.023 0.000 1.153 126 P CA 1.013 64.131 63.100 0.030 0.000 0.848 126 P CB -0.015 31.700 31.700 0.026 0.000 0.787 127 Q N -0.837 118.971 119.800 0.013 0.000 2.084 127 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 127 Q C 2.142 178.102 176.000 -0.067 0.000 0.978 127 Q CA 1.239 57.029 55.803 -0.021 0.000 0.844 127 Q CB -0.564 28.177 28.738 0.004 0.000 0.898 127 Q HN 0.270 nan 8.270 nan 0.000 0.426 128 I N 1.129 121.666 120.570 -0.056 0.000 2.142 128 I HA -0.305 3.866 4.170 0.002 0.000 0.240 128 I C 1.808 178.033 176.117 0.181 0.000 1.078 128 I CA 0.926 62.214 61.300 -0.021 0.000 1.343 128 I CB -0.443 37.603 38.000 0.075 0.000 1.046 128 I HN 0.244 nan 8.210 nan 0.000 0.405 129 N N 0.907 119.691 118.700 0.140 0.000 2.166 129 N HA -0.185 4.556 4.740 0.002 0.000 0.186 129 N C 1.697 177.310 175.510 0.171 0.000 1.019 129 N CA 1.322 54.473 53.050 0.169 0.000 0.856 129 N CB -0.326 38.217 38.487 0.093 0.000 0.993 129 N HN 0.501 nan 8.380 nan 0.000 0.426 130 E N 0.897 121.158 120.200 0.101 0.000 2.110 130 E HA -0.065 4.286 4.350 0.002 0.000 0.193 130 E C 1.981 178.655 176.600 0.123 0.000 0.988 130 E CA 0.995 57.449 56.400 0.090 0.000 0.804 130 E CB -0.068 29.651 29.700 0.032 0.000 0.745 130 E HN 0.353 nan 8.360 nan 0.000 0.458 131 A N 0.737 123.594 122.820 0.062 0.000 1.902 131 A HA -0.153 4.168 4.320 0.002 0.000 0.217 131 A C 1.870 179.527 177.584 0.122 0.000 1.181 131 A CA 1.084 53.135 52.037 0.022 0.000 0.623 131 A CB -0.687 18.182 19.000 -0.218 0.000 0.818 131 A HN 0.166 nan 8.150 nan 0.000 0.443 132 F N -0.401 119.651 119.950 0.170 0.000 2.234 132 F HA -0.050 4.478 4.527 0.002 0.000 0.299 132 F C 2.438 178.328 175.800 0.150 0.000 1.087 132 F CA 1.615 59.725 58.000 0.182 0.000 1.340 132 F CB -0.167 38.919 39.000 0.143 0.000 1.031 132 F HN 0.179 nan 8.300 nan 0.000 0.500 133 R N -0.537 120.134 120.500 0.285 0.000 2.075 133 R HA -0.239 4.102 4.340 0.002 0.000 0.232 133 R C 2.253 178.645 176.300 0.155 0.000 1.126 133 R CA 1.894 58.105 56.100 0.185 0.000 0.963 133 R CB -0.830 29.560 30.300 0.150 0.000 0.858 133 R HN 0.436 nan 8.270 nan 0.000 0.435 134 W N 1.603 122.918 121.300 0.025 0.000 2.338 134 W HA -0.244 4.417 4.660 0.002 0.000 0.304 134 W C 2.310 178.837 176.519 0.013 0.000 1.212 134 W CA 2.257 59.602 57.345 -0.001 0.000 1.264 134 W CB -0.495 28.942 29.460 -0.038 0.000 1.142 134 W HN 0.217 nan 8.180 nan 0.000 0.512 135 S N -0.197 115.450 115.700 -0.087 0.000 2.399 135 S HA -0.237 4.234 4.470 0.002 0.000 0.231 135 S C 1.606 176.033 174.600 -0.288 0.000 1.022 135 S CA 1.598 59.573 58.200 -0.376 0.000 0.983 135 S CB -0.704 62.485 63.200 -0.020 0.000 0.803 135 S HN 0.572 nan 8.310 nan 0.000 0.480 136 E N 0.844 120.974 120.200 -0.117 0.000 2.216 136 E HA -0.021 4.330 4.350 0.002 0.000 0.192 136 E C 1.805 178.332 176.600 -0.123 0.000 0.988 136 E CA 0.985 57.343 56.400 -0.070 0.000 0.834 136 E CB -0.003 29.706 29.700 0.015 0.000 0.772 136 E HN 0.736 nan 8.360 nan 0.000 0.479 137 E N 0.389 120.478 120.200 -0.184 0.000 2.460 137 E HA 0.031 4.382 4.350 0.002 0.000 0.200 137 E C 0.407 176.860 176.600 -0.245 0.000 1.011 137 E CA -0.273 56.028 56.400 -0.166 0.000 0.912 137 E CB 0.318 29.960 29.700 -0.098 0.000 0.953 137 E HN 0.037 nan 8.360 nan 0.000 0.494 138 N N 2.073 120.496 118.700 -0.461 0.000 2.431 138 N HA -0.060 4.681 4.740 0.002 0.000 0.265 138 N C 0.453 175.828 175.510 -0.224 0.000 1.184 138 N CA 0.352 53.137 53.050 -0.440 0.000 0.943 138 N CB 0.846 38.818 38.487 -0.858 0.000 1.080 138 N HN 0.156 nan 8.380 nan 0.000 0.477 139 E N 3.109 123.240 120.200 -0.116 0.000 2.118 139 E HA -0.211 4.140 4.350 0.002 0.000 0.195 139 E C 0.912 177.483 176.600 -0.048 0.000 0.992 139 E CA 1.503 57.862 56.400 -0.067 0.000 0.804 139 E CB 0.135 29.815 29.700 -0.034 0.000 0.741 139 E HN 0.690 nan 8.360 nan 0.000 0.458 140 N N 0.236 118.934 118.700 -0.003 0.000 2.216 140 N HA -0.120 4.621 4.740 0.002 0.000 0.183 140 N C 1.669 177.130 175.510 -0.083 0.000 1.017 140 N CA 0.374 53.434 53.050 0.018 0.000 0.861 140 N CB 0.017 38.597 38.487 0.155 0.000 0.986 140 N HN 0.020 nan 8.380 nan 0.000 0.428 141 L N 0.933 122.092 121.223 -0.107 0.000 2.072 141 L HA -0.045 4.296 4.340 0.002 0.000 0.205 141 L C 1.949 178.717 176.870 -0.170 0.000 1.079 141 L CA 1.638 56.342 54.840 -0.227 0.000 0.752 141 L CB -0.466 41.466 42.059 -0.211 0.000 0.906 141 L HN 0.120 nan 8.230 nan 0.000 0.436 142 Q N -0.338 119.376 119.800 -0.143 0.000 2.124 142 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 142 Q C 2.395 178.347 176.000 -0.080 0.000 0.977 142 Q CA 1.530 57.271 55.803 -0.103 0.000 0.850 142 Q CB -0.362 28.319 28.738 -0.095 0.000 0.901 142 Q HN 0.543 nan 8.270 nan 0.000 0.429 143 R N 1.349 121.803 120.500 -0.077 0.000 2.066 143 R HA -0.135 4.206 4.340 0.002 0.000 0.232 143 R C 2.343 178.605 176.300 -0.064 0.000 1.131 143 R CA 1.707 57.772 56.100 -0.058 0.000 0.955 143 R CB -0.029 30.247 30.300 -0.039 0.000 0.851 143 R HN 0.232 nan 8.270 nan 0.000 0.432 144 K N -0.185 120.161 120.400 -0.090 0.000 2.057 144 K HA -0.055 4.266 4.320 0.002 0.000 0.207 144 K C 1.973 178.521 176.600 -0.086 0.000 1.049 144 K CA 1.560 57.791 56.287 -0.092 0.000 0.931 144 K CB -0.360 32.047 32.500 -0.155 0.000 0.714 144 K HN 0.144 nan 8.250 nan 0.000 0.440 145 A N 1.863 124.629 122.820 -0.090 0.000 1.877 145 A HA -0.151 4.170 4.320 0.002 0.000 0.216 145 A C 2.010 179.568 177.584 -0.043 0.000 1.186 145 A CA 1.833 53.836 52.037 -0.056 0.000 0.620 145 A CB -0.426 18.549 19.000 -0.041 0.000 0.822 145 A HN 0.401 nan 8.150 nan 0.000 0.443 146 K N -0.625 119.744 120.400 -0.051 0.000 2.217 146 K HA 0.083 4.404 4.320 0.002 0.000 0.202 146 K C 1.724 178.271 176.600 -0.088 0.000 1.051 146 K CA 1.018 57.272 56.287 -0.056 0.000 0.952 146 K CB -0.246 32.224 32.500 -0.051 0.000 0.736 146 K HN 0.529 nan 8.250 nan 0.000 0.453 147 I N 1.011 121.533 120.570 -0.079 0.000 2.202 147 I HA -0.272 3.899 4.170 0.002 0.000 0.242 147 I C 1.980 178.041 176.117 -0.094 0.000 1.091 147 I CA 0.901 62.150 61.300 -0.085 0.000 1.368 147 I CB -0.167 37.827 38.000 -0.010 0.000 1.058 147 I HN 0.114 nan 8.210 nan 0.000 0.410 148 I N 0.282 120.798 120.570 -0.089 0.000 2.252 148 I HA -0.273 3.899 4.170 0.002 0.000 0.245 148 I C 2.552 178.431 176.117 -0.398 0.000 1.102 148 I CA 1.810 62.982 61.300 -0.213 0.000 1.385 148 I CB -0.924 36.944 38.000 -0.219 0.000 1.064 148 I HN 0.279 nan 8.210 nan 0.000 0.414 149 M N 0.704 120.201 119.600 -0.171 0.000 2.279 149 M HA -0.178 4.303 4.480 0.002 0.000 0.264 149 M C 2.435 178.691 176.300 -0.073 0.000 1.062 149 M CA 1.874 57.160 55.300 -0.025 0.000 1.099 149 M CB -0.383 32.247 32.600 0.050 0.000 1.394 149 M HN 0.355 nan 8.290 nan 0.000 0.426 150 S N -0.247 115.336 115.700 -0.195 0.000 2.399 150 S HA -0.160 4.311 4.470 0.002 0.000 0.231 150 S C 1.645 176.053 174.600 -0.320 0.000 1.022 150 S CA 1.019 59.050 58.200 -0.282 0.000 0.983 150 S CB -0.666 62.281 63.200 -0.421 0.000 0.803 150 S HN 0.476 nan 8.310 nan 0.000 0.480 151 Y N 0.280 120.522 120.300 -0.097 0.000 2.286 151 Y HA 0.182 4.733 4.550 0.002 0.000 0.293 151 Y C 2.270 178.189 175.900 0.032 0.000 1.124 151 Y CA 0.381 58.447 58.100 -0.056 0.000 1.178 151 Y CB -0.865 37.544 38.460 -0.084 0.000 1.010 151 Y HN 0.205 nan 8.280 nan 0.000 0.536 152 Y N -0.053 120.338 120.300 0.152 0.000 2.274 152 Y HA -0.174 4.377 4.550 0.002 0.000 0.290 152 Y C 1.821 177.755 175.900 0.056 0.000 1.145 152 Y CA 0.681 58.834 58.100 0.088 0.000 1.203 152 Y CB -0.768 37.730 38.460 0.064 0.000 0.984 152 Y HN 0.208 nan 8.280 nan 0.000 0.533 153 N N -0.018 118.791 118.700 0.182 0.000 2.398 153 N HA 0.052 4.793 4.740 0.002 0.000 0.188 153 N C 1.030 176.584 175.510 0.072 0.000 1.122 153 N CA 0.506 53.617 53.050 0.102 0.000 0.866 153 N CB 0.255 38.778 38.487 0.060 0.000 0.970 153 N HN 0.273 nan 8.380 nan 0.000 0.462 154 G N 0.912 109.766 108.800 0.089 0.000 2.525 154 G HA2 0.165 4.126 3.960 0.002 0.000 0.287 154 G HA3 0.165 4.126 3.960 0.002 0.000 0.287 154 G C 0.062 175.014 174.900 0.086 0.000 1.350 154 G CA -0.257 44.890 45.100 0.077 0.000 1.039 154 G HN 0.183 nan 8.290 nan 0.000 0.513 155 D N -2.002 118.442 120.400 0.074 0.000 2.501 155 D HA 0.102 4.743 4.640 0.002 0.000 0.224 155 D C -0.304 176.036 176.300 0.066 0.000 1.202 155 D CA -0.340 53.699 54.000 0.065 0.000 0.829 155 D CB 0.653 41.481 40.800 0.047 0.000 1.023 155 D HN 0.149 nan 8.370 nan 0.000 0.499 156 D N 0.971 121.420 120.400 0.082 0.000 2.373 156 D HA 0.185 4.826 4.640 0.002 0.000 0.227 156 D C -1.654 174.695 176.300 0.082 0.000 1.091 156 D CA -2.122 51.926 54.000 0.080 0.000 0.840 156 D CB 2.256 43.100 40.800 0.073 0.000 1.060 156 D HN -0.166 nan 8.370 nan 0.000 0.502 157 P HA -0.094 nan 4.420 nan 0.000 0.215 157 P C 1.762 179.088 177.300 0.044 0.000 1.157 157 P CA 0.836 63.963 63.100 0.045 0.000 0.868 157 P CB 0.392 32.101 31.700 0.016 0.000 0.788 158 L N -0.749 120.477 121.223 0.006 0.000 2.093 158 L HA -0.160 4.181 4.340 0.002 0.000 0.208 158 L C 2.271 179.214 176.870 0.121 0.000 1.085 158 L CA 1.557 56.409 54.840 0.019 0.000 0.755 158 L CB -0.742 41.124 42.059 -0.321 0.000 0.904 158 L HN -0.017 nan 8.230 nan 0.000 0.435 159 K N 0.284 120.726 120.400 0.069 0.000 2.147 159 K HA -0.164 4.157 4.320 0.002 0.000 0.205 159 K C 2.066 178.685 176.600 0.031 0.000 1.049 159 K CA 1.106 57.361 56.287 -0.052 0.000 0.936 159 K CB -0.039 32.285 32.500 -0.293 0.000 0.722 159 K HN 0.305 nan 8.250 nan 0.000 0.446 160 K N 1.028 121.497 120.400 0.115 0.000 2.097 160 K HA -0.119 4.202 4.320 0.002 0.000 0.205 160 K C 1.935 178.648 176.600 0.188 0.000 1.050 160 K CA 1.217 57.634 56.287 0.216 0.000 0.938 160 K CB 0.028 32.671 32.500 0.238 0.000 0.718 160 K HN 0.083 nan 8.250 nan 0.000 0.442 161 K N 0.533 121.001 120.400 0.114 0.000 2.097 161 K HA -0.072 4.249 4.320 0.002 0.000 0.205 161 K C 2.077 178.677 176.600 -0.001 0.000 1.050 161 K CA 0.962 57.300 56.287 0.084 0.000 0.938 161 K CB -0.029 32.548 32.500 0.128 0.000 0.718 161 K HN -0.076 nan 8.250 nan 0.000 0.442 162 V N 1.506 121.370 119.914 -0.084 0.000 2.295 162 V HA -0.266 3.855 4.120 0.002 0.000 0.246 162 V C 2.373 178.406 176.094 -0.100 0.000 1.049 162 V CA 2.099 64.278 62.300 -0.203 0.000 1.024 162 V CB -0.702 31.046 31.823 -0.126 0.000 0.648 162 V HN 0.356 nan 8.190 nan 0.000 0.447 163 A N -0.276 122.509 122.820 -0.058 0.000 1.908 163 A HA -0.233 4.088 4.320 0.002 0.000 0.218 163 A C 2.476 180.092 177.584 0.052 0.000 1.181 163 A CA 2.436 54.434 52.037 -0.065 0.000 0.627 163 A CB -0.773 18.137 19.000 -0.150 0.000 0.818 163 A HN 0.522 nan 8.150 nan 0.000 0.445 164 S N -0.552 115.261 115.700 0.188 0.000 2.382 164 S HA -0.115 4.356 4.470 0.002 0.000 0.228 164 S C 1.996 176.710 174.600 0.189 0.000 1.027 164 S CA 1.734 60.093 58.200 0.265 0.000 0.991 164 S CB -0.491 62.859 63.200 0.250 0.000 0.823 164 S HN 0.710 nan 8.310 nan 0.000 0.469 165 T N 2.748 117.370 114.554 0.113 0.000 2.857 165 T HA 0.128 4.479 4.350 0.002 0.000 0.266 165 T C 1.706 176.467 174.700 0.101 0.000 1.048 165 T CA 0.744 62.907 62.100 0.105 0.000 1.139 165 T CB -0.287 68.591 68.868 0.016 0.000 0.874 165 T HN 0.258 nan 8.240 nan 0.000 0.455 166 L N 0.376 121.627 121.223 0.046 0.000 2.156 166 L HA 0.009 4.350 4.340 0.002 0.000 0.208 166 L C 2.406 179.364 176.870 0.146 0.000 1.095 166 L CA 0.601 55.485 54.840 0.072 0.000 0.770 166 L CB -0.522 41.527 42.059 -0.017 0.000 0.914 166 L HN 0.233 nan 8.230 nan 0.000 0.439 167 L N -0.042 121.235 121.223 0.090 0.000 2.027 167 L HA -0.161 4.180 4.340 0.002 0.000 0.206 167 L C 2.568 179.470 176.870 0.053 0.000 1.074 167 L CA 1.811 56.643 54.840 -0.015 0.000 0.745 167 L CB -0.586 41.455 42.059 -0.030 0.000 0.898 167 L HN 0.174 nan 8.230 nan 0.000 0.433 168 E N -0.729 119.645 120.200 0.291 0.000 2.072 168 E HA -0.113 4.238 4.350 0.002 0.000 0.191 168 E C 2.066 178.949 176.600 0.472 0.000 0.985 168 E CA 1.538 58.278 56.400 0.568 0.000 0.801 168 E CB -0.149 29.867 29.700 0.526 0.000 0.750 168 E HN 0.494 nan 8.360 nan 0.000 0.452 169 S N -0.270 115.616 115.700 0.310 0.000 2.503 169 S HA 0.038 4.509 4.470 0.002 0.000 0.217 169 S C 1.193 175.940 174.600 0.245 0.000 0.999 169 S CA 0.118 58.453 58.200 0.226 0.000 0.914 169 S CB 0.140 63.416 63.200 0.127 0.000 0.782 169 S HN 0.205 nan 8.310 nan 0.000 0.520 170 F N 1.286 121.289 119.950 0.089 0.000 2.532 170 F HA 0.407 4.935 4.527 0.002 0.000 0.276 170 F C 1.360 177.209 175.800 0.081 0.000 0.911 170 F CA 0.130 58.167 58.000 0.062 0.000 1.196 170 F CB -0.473 38.543 39.000 0.027 0.000 1.087 170 F HN -0.030 nan 8.300 nan 0.000 0.775 171 L N -0.571 120.552 121.223 -0.167 0.000 2.005 171 L HA -0.159 4.182 4.340 0.002 0.000 0.207 171 L C 2.369 179.120 176.870 -0.198 0.000 1.072 171 L CA 1.302 55.947 54.840 -0.325 0.000 0.744 171 L CB -0.921 40.975 42.059 -0.271 0.000 0.895 171 L HN 0.108 nan 8.230 nan 0.000 0.433 172 F N -0.422 119.485 119.950 -0.071 0.000 2.031 172 F HA -0.247 4.281 4.527 0.002 0.000 0.295 172 F C 2.608 178.022 175.800 -0.643 0.000 1.133 172 F CA 1.252 59.133 58.000 -0.198 0.000 1.188 172 F CB -1.229 37.836 39.000 0.108 0.000 0.974 172 F HN -0.106 nan 8.300 nan 0.000 0.473 173 Y N 0.633 120.888 120.300 -0.075 0.000 2.173 173 Y HA -0.348 4.203 4.550 0.002 0.000 0.282 173 Y C 2.730 178.608 175.900 -0.036 0.000 1.192 173 Y CA 2.075 60.190 58.100 0.024 0.000 1.176 173 Y CB -0.614 37.991 38.460 0.242 0.000 0.969 173 Y HN -0.015 nan 8.280 nan 0.000 0.519 174 S N -0.721 115.009 115.700 0.050 0.000 2.368 174 S HA -0.186 4.285 4.470 0.002 0.000 0.225 174 S C 2.124 176.898 174.600 0.290 0.000 1.030 174 S CA 1.145 59.441 58.200 0.160 0.000 0.999 174 S CB -0.958 62.189 63.200 -0.088 0.000 0.844 174 S HN 0.693 nan 8.310 nan 0.000 0.459 175 G N 0.020 108.836 108.800 0.026 0.000 2.625 175 G HA2 -0.086 3.876 3.960 0.002 0.000 0.214 175 G HA3 -0.086 3.876 3.960 0.002 0.000 0.214 175 G C 0.601 175.670 174.900 0.281 0.000 1.132 175 G CA 0.162 45.360 45.100 0.164 0.000 0.782 175 G HN 0.458 nan 8.290 nan 0.000 0.538 176 F N -0.857 119.319 119.950 0.376 0.000 2.811 176 F HA 0.219 4.747 4.527 0.002 0.000 0.301 176 F C 1.856 177.772 175.800 0.194 0.000 1.151 176 F CA -1.499 56.649 58.000 0.245 0.000 1.412 176 F CB -0.691 38.323 39.000 0.024 0.000 1.113 176 F HN 0.244 nan 8.300 nan 0.000 0.579 177 Y N 0.849 121.311 120.300 0.270 0.000 2.145 177 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 177 Y C 2.346 178.282 175.900 0.059 0.000 1.145 177 Y CA 1.690 59.741 58.100 -0.081 0.000 1.148 177 Y CB -0.534 37.824 38.460 -0.171 0.000 0.981 177 Y HN 0.128 nan 8.280 nan 0.000 0.507 178 L N 1.088 122.645 121.223 0.558 0.000 1.989 178 L HA -0.137 4.204 4.340 0.002 0.000 0.211 178 L C -0.628 176.439 176.870 0.328 0.000 1.071 178 L CA 1.928 57.124 54.840 0.595 0.000 0.749 178 L CB -1.441 40.994 42.059 0.625 0.000 0.890 178 L HN 0.140 nan 8.230 nan 0.000 0.431 179 P HA -0.156 nan 4.420 nan 0.000 0.219 179 P C 1.703 179.042 177.300 0.064 0.000 1.150 179 P CA 1.450 64.693 63.100 0.238 0.000 0.814 179 P CB -0.105 31.826 31.700 0.386 0.000 0.787 180 M N -1.626 117.963 119.600 -0.018 0.000 2.156 180 M HA -0.102 4.379 4.480 0.002 0.000 0.264 180 M C 2.360 178.527 176.300 -0.221 0.000 1.067 180 M CA 1.342 56.555 55.300 -0.145 0.000 1.131 180 M CB -1.736 30.734 32.600 -0.217 0.000 1.368 180 M HN -0.060 nan 8.290 nan 0.000 0.416 181 Y N 1.419 121.450 120.300 -0.448 0.000 2.163 181 Y HA -0.116 4.435 4.550 0.002 0.000 0.288 181 Y C 2.101 177.828 175.900 -0.289 0.000 1.136 181 Y CA 1.470 59.261 58.100 -0.516 0.000 1.147 181 Y CB -0.572 37.408 38.460 -0.800 0.000 0.987 181 Y HN 0.071 nan 8.280 nan 0.000 0.509 182 L N -0.995 120.056 121.223 -0.286 0.000 2.012 182 L HA -0.253 4.088 4.340 0.002 0.000 0.210 182 L C 2.790 179.527 176.870 -0.222 0.000 1.073 182 L CA 1.734 56.431 54.840 -0.238 0.000 0.748 182 L CB -0.990 41.093 42.059 0.040 0.000 0.891 182 L HN 0.210 nan 8.230 nan 0.000 0.431 183 S N -0.137 115.474 115.700 -0.149 0.000 2.370 183 S HA -0.212 4.259 4.470 0.002 0.000 0.226 183 S C 2.183 176.682 174.600 -0.168 0.000 1.033 183 S CA 1.773 59.898 58.200 -0.124 0.000 1.011 183 S CB -0.239 62.902 63.200 -0.099 0.000 0.852 183 S HN 0.629 nan 8.310 nan 0.000 0.457 184 S N 0.461 116.022 115.700 -0.233 0.000 2.507 184 S HA 0.083 4.554 4.470 0.002 0.000 0.235 184 S C 1.390 175.841 174.600 -0.247 0.000 0.988 184 S CA 0.280 58.347 58.200 -0.223 0.000 0.944 184 S CB -0.241 62.821 63.200 -0.230 0.000 0.762 184 S HN 0.397 nan 8.310 nan 0.000 0.526 185 R N 0.757 121.067 120.500 -0.315 0.000 2.507 185 R HA 0.515 4.856 4.340 0.002 0.000 0.298 185 R C 1.058 177.262 176.300 -0.161 0.000 0.999 185 R CA 0.389 56.325 56.100 -0.272 0.000 1.082 185 R CB -0.672 29.390 30.300 -0.397 0.000 1.246 185 R HN 0.548 nan 8.270 nan 0.000 0.553 186 A N 1.039 123.781 122.820 -0.130 0.000 2.887 186 A HA -0.253 4.068 4.320 0.002 0.000 0.257 186 A C -0.107 177.446 177.584 -0.051 0.000 1.372 186 A CA 1.339 53.329 52.037 -0.079 0.000 0.879 186 A CB -1.557 17.405 19.000 -0.063 0.000 1.082 186 A HN 0.301 nan 8.150 nan 0.000 0.703 187 K N -0.640 119.727 120.400 -0.055 0.000 2.207 187 K HA 0.701 5.022 4.320 0.002 0.000 0.255 187 K C 0.650 177.274 176.600 0.039 0.000 0.941 187 K CA -0.587 55.703 56.287 0.004 0.000 0.825 187 K CB 1.031 33.538 32.500 0.011 0.000 1.119 187 K HN 0.676 nan 8.250 nan 0.000 0.430 188 L N 2.119 123.395 121.223 0.089 0.000 3.660 188 L HA -0.291 4.050 4.340 0.002 0.000 0.440 188 L C 1.469 178.369 176.870 0.050 0.000 1.262 188 L CA 0.629 55.533 54.840 0.108 0.000 0.837 188 L CB -2.113 40.055 42.059 0.182 0.000 1.689 188 L HN 0.949 nan 8.230 nan 0.000 0.890 189 T N -4.967 109.594 114.554 0.012 0.000 2.867 189 T HA -0.154 4.197 4.350 0.002 0.000 0.268 189 T C 1.309 175.986 174.700 -0.038 0.000 1.057 189 T CA 1.629 63.715 62.100 -0.023 0.000 1.136 189 T CB -0.105 68.742 68.868 -0.034 0.000 0.874 189 T HN 0.542 nan 8.240 nan 0.000 0.466 190 N N 0.849 119.533 118.700 -0.028 0.000 2.270 190 N HA 0.020 4.761 4.740 0.002 0.000 0.181 190 N C 1.963 177.433 175.510 -0.066 0.000 1.016 190 N CA 1.396 54.415 53.050 -0.052 0.000 0.870 190 N CB -0.449 38.014 38.487 -0.040 0.000 0.979 190 N HN 0.347 nan 8.380 nan 0.000 0.431 191 T N 0.137 114.678 114.554 -0.021 0.000 2.746 191 T HA -0.076 4.275 4.350 0.002 0.000 0.267 191 T C 1.970 176.637 174.700 -0.054 0.000 1.039 191 T CA 1.196 63.288 62.100 -0.013 0.000 1.142 191 T CB -0.365 68.576 68.868 0.123 0.000 0.866 191 T HN 0.331 nan 8.240 nan 0.000 0.444 192 A N 1.691 124.491 122.820 -0.034 0.000 2.019 192 A HA -0.144 4.177 4.320 0.002 0.000 0.219 192 A C 2.048 179.529 177.584 -0.173 0.000 1.164 192 A CA 1.496 53.486 52.037 -0.078 0.000 0.644 192 A CB -0.456 18.506 19.000 -0.062 0.000 0.805 192 A HN 0.352 nan 8.150 nan 0.000 0.449 193 D N -0.049 120.243 120.400 -0.180 0.000 2.149 193 D HA -0.071 4.570 4.640 0.002 0.000 0.201 193 D C 1.866 177.943 176.300 -0.371 0.000 0.972 193 D CA 0.937 54.790 54.000 -0.245 0.000 0.835 193 D CB -0.209 40.470 40.800 -0.202 0.000 0.966 193 D HN 0.528 nan 8.370 nan 0.000 0.476 194 I N 0.993 121.347 120.570 -0.361 0.000 2.202 194 I HA -0.221 3.950 4.170 0.002 0.000 0.242 194 I C 2.236 178.003 176.117 -0.582 0.000 1.091 194 I CA 0.489 61.486 61.300 -0.505 0.000 1.368 194 I CB -0.049 37.737 38.000 -0.358 0.000 1.058 194 I HN -0.034 nan 8.210 nan 0.000 0.410 195 I N 0.854 121.158 120.570 -0.443 0.000 2.208 195 I HA -0.287 3.884 4.170 0.002 0.000 0.245 195 I C 2.620 178.377 176.117 -0.599 0.000 1.097 195 I CA 1.661 62.658 61.300 -0.506 0.000 1.363 195 I CB -1.264 36.546 38.000 -0.317 0.000 1.051 195 I HN 0.291 nan 8.210 nan 0.000 0.413 196 R N 0.223 120.438 120.500 -0.475 0.000 2.120 196 R HA -0.109 4.232 4.340 0.002 0.000 0.234 196 R C 2.345 178.347 176.300 -0.497 0.000 1.123 196 R CA 1.006 56.852 56.100 -0.425 0.000 0.975 196 R CB -0.264 29.847 30.300 -0.315 0.000 0.866 196 R HN 0.356 nan 8.270 nan 0.000 0.446 197 L N 0.268 121.073 121.223 -0.697 0.000 2.109 197 L HA -0.126 4.215 4.340 0.002 0.000 0.207 197 L C 2.322 178.764 176.870 -0.713 0.000 1.086 197 L CA 1.015 55.295 54.840 -0.932 0.000 0.760 197 L CB -0.271 40.688 42.059 -1.832 0.000 0.910 197 L HN 0.164 nan 8.230 nan 0.000 0.437 198 I N -0.113 120.034 120.570 -0.705 0.000 2.202 198 I HA -0.305 3.866 4.170 0.002 0.000 0.242 198 I C 2.404 178.226 176.117 -0.492 0.000 1.091 198 I CA 1.521 62.418 61.300 -0.672 0.000 1.368 198 I CB -0.197 37.337 38.000 -0.777 0.000 1.058 198 I HN 0.174 nan 8.210 nan 0.000 0.410 199 I N 0.429 120.693 120.570 -0.511 0.000 2.286 199 I HA -0.304 3.867 4.170 0.002 0.000 0.248 199 I C 2.765 178.815 176.117 -0.111 0.000 1.115 199 I CA 1.216 62.352 61.300 -0.274 0.000 1.392 199 I CB -0.434 37.378 38.000 -0.314 0.000 1.065 199 I HN 0.188 nan 8.210 nan 0.000 0.418 200 R N 0.889 121.284 120.500 -0.175 0.000 2.105 200 R HA -0.211 4.130 4.340 0.002 0.000 0.239 200 R C 1.699 177.958 176.300 -0.069 0.000 1.135 200 R CA 1.955 57.990 56.100 -0.108 0.000 0.967 200 R CB -0.109 30.096 30.300 -0.158 0.000 0.861 200 R HN 0.367 nan 8.270 nan 0.000 0.442 201 D N 0.017 120.366 120.400 -0.084 0.000 2.144 201 D HA -0.107 4.534 4.640 0.002 0.000 0.207 201 D C 1.851 177.885 176.300 -0.445 0.000 0.970 201 D CA 0.884 54.790 54.000 -0.157 0.000 0.853 201 D CB -0.202 40.657 40.800 0.099 0.000 1.007 201 D HN 0.232 nan 8.370 nan 0.000 0.469 202 E N 1.220 121.302 120.200 -0.196 0.000 2.085 202 E HA -0.156 4.195 4.350 0.002 0.000 0.194 202 E C 2.175 178.864 176.600 0.149 0.000 0.994 202 E CA 1.155 57.563 56.400 0.013 0.000 0.801 202 E CB -0.466 29.382 29.700 0.247 0.000 0.743 202 E HN 0.297 nan 8.360 nan 0.000 0.453 203 S N 0.841 116.629 115.700 0.147 0.000 2.382 203 S HA -0.116 4.355 4.470 0.002 0.000 0.228 203 S C 2.281 177.006 174.600 0.208 0.000 1.027 203 S CA 1.361 59.672 58.200 0.185 0.000 0.991 203 S CB -0.635 62.653 63.200 0.146 0.000 0.823 203 S HN 0.087 nan 8.310 nan 0.000 0.469 204 V N 2.106 122.111 119.914 0.152 0.000 2.453 204 V HA -0.126 3.995 4.120 0.002 0.000 0.247 204 V C 2.470 178.830 176.094 0.442 0.000 1.048 204 V CA 1.916 64.374 62.300 0.263 0.000 1.049 204 V CB -1.128 30.798 31.823 0.173 0.000 0.672 204 V HN 0.645 nan 8.190 nan 0.000 0.457 205 H N 0.296 119.561 119.070 0.324 0.000 2.293 205 H HA -0.103 4.454 4.556 0.002 0.000 0.300 205 H C 2.442 177.989 175.328 0.364 0.000 1.082 205 H CA 1.030 57.294 56.048 0.360 0.000 1.308 205 H CB -0.380 29.582 29.762 0.332 0.000 1.375 205 H HN 0.493 nan 8.280 nan 0.000 0.495 206 G N 0.233 109.307 108.800 0.456 0.000 2.440 206 G HA2 -0.351 3.610 3.960 0.002 0.000 0.218 206 G HA3 -0.351 3.610 3.960 0.002 0.000 0.218 206 G C 1.561 176.643 174.900 0.303 0.000 1.154 206 G CA 1.047 46.351 45.100 0.340 0.000 0.767 206 G HN 0.449 nan 8.290 nan 0.000 0.552 207 Y N 0.155 120.601 120.300 0.244 0.000 2.114 207 Y HA -0.184 4.367 4.550 0.002 0.000 0.284 207 Y C 2.470 178.552 175.900 0.302 0.000 1.143 207 Y CA 1.681 59.913 58.100 0.220 0.000 1.135 207 Y CB -0.641 37.925 38.460 0.177 0.000 0.980 207 Y HN 0.229 nan 8.280 nan 0.000 0.499 208 Y N 0.409 120.717 120.300 0.013 0.000 2.145 208 Y HA -0.207 4.344 4.550 0.002 0.000 0.286 208 Y C 2.243 178.229 175.900 0.143 0.000 1.145 208 Y CA 2.009 60.111 58.100 0.005 0.000 1.148 208 Y CB -0.625 37.965 38.460 0.217 0.000 0.981 208 Y HN 0.195 nan 8.280 nan 0.000 0.507 209 I N -0.422 120.260 120.570 0.187 0.000 2.315 209 I HA -0.222 3.949 4.170 0.002 0.000 0.248 209 I C 2.599 178.745 176.117 0.048 0.000 1.117 209 I CA 1.315 62.680 61.300 0.108 0.000 1.404 209 I CB -0.913 37.210 38.000 0.205 0.000 1.071 209 I HN 0.350 nan 8.210 nan 0.000 0.419 210 G N 0.132 108.965 108.800 0.055 0.000 2.422 210 G HA2 -0.331 3.630 3.960 0.002 0.000 0.218 210 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 210 G C 1.624 176.533 174.900 0.015 0.000 1.146 210 G CA 0.680 45.803 45.100 0.039 0.000 0.769 210 G HN 0.417 nan 8.290 nan 0.000 0.547 211 Y N 1.559 121.716 120.300 -0.238 0.000 2.181 211 Y HA -0.042 4.509 4.550 0.002 0.000 0.288 211 Y C 2.612 178.386 175.900 -0.209 0.000 1.146 211 Y CA 1.904 59.836 58.100 -0.280 0.000 1.164 211 Y CB 0.052 38.231 38.460 -0.468 0.000 0.982 211 Y HN -0.023 nan 8.280 nan 0.000 0.515 212 K N -0.326 119.893 120.400 -0.302 0.000 2.097 212 K HA -0.209 4.112 4.320 0.002 0.000 0.205 212 K C 2.001 178.459 176.600 -0.236 0.000 1.050 212 K CA 1.589 57.670 56.287 -0.344 0.000 0.938 212 K CB -1.106 31.267 32.500 -0.212 0.000 0.718 212 K HN 0.532 nan 8.250 nan 0.000 0.442 213 Y N 2.419 122.583 120.300 -0.227 0.000 2.145 213 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 213 Y C 2.276 178.028 175.900 -0.246 0.000 1.145 213 Y CA 1.712 59.693 58.100 -0.198 0.000 1.148 213 Y CB -0.245 38.133 38.460 -0.137 0.000 0.981 213 Y HN 0.119 nan 8.280 nan 0.000 0.507 214 Q N -0.093 119.527 119.800 -0.301 0.000 2.096 214 Q HA -0.272 4.069 4.340 0.002 0.000 0.204 214 Q C 2.296 178.038 176.000 -0.430 0.000 0.982 214 Q CA 2.066 57.634 55.803 -0.391 0.000 0.850 214 Q CB -0.234 28.367 28.738 -0.228 0.000 0.901 214 Q HN 0.663 nan 8.270 nan 0.000 0.422 215 Q N -0.547 118.976 119.800 -0.461 0.000 2.050 215 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 215 Q C 2.194 177.992 176.000 -0.337 0.000 0.980 215 Q CA 1.362 56.923 55.803 -0.403 0.000 0.840 215 Q CB -0.325 28.129 28.738 -0.474 0.000 0.898 215 Q HN 0.489 nan 8.270 nan 0.000 0.424 216 G N 0.454 109.032 108.800 -0.370 0.000 2.433 216 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 216 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 216 G C 1.499 176.164 174.900 -0.391 0.000 1.186 216 G CA 0.742 45.641 45.100 -0.336 0.000 0.779 216 G HN 0.268 nan 8.290 nan 0.000 0.543 217 V N 0.547 120.114 119.914 -0.578 0.000 2.427 217 V HA -0.059 4.062 4.120 0.002 0.000 0.248 217 V C 2.696 178.611 176.094 -0.298 0.000 1.051 217 V CA 1.841 63.819 62.300 -0.537 0.000 1.048 217 V CB -0.243 31.088 31.823 -0.819 0.000 0.666 217 V HN 0.165 nan 8.190 nan 0.000 0.456 218 K N 0.234 120.471 120.400 -0.272 0.000 2.360 218 K HA -0.125 4.196 4.320 0.002 0.000 0.201 218 K C 1.840 178.365 176.600 -0.125 0.000 1.046 218 K CA 1.081 57.268 56.287 -0.166 0.000 0.945 218 K CB -0.299 32.107 32.500 -0.158 0.000 0.750 218 K HN 0.505 nan 8.250 nan 0.000 0.464 219 K N 0.224 120.538 120.400 -0.144 0.000 2.426 219 K HA 0.132 4.453 4.320 0.002 0.000 0.193 219 K C 0.808 177.361 176.600 -0.078 0.000 1.028 219 K CA 0.047 56.272 56.287 -0.104 0.000 1.047 219 K CB 0.185 32.618 32.500 -0.112 0.000 0.821 219 K HN 0.023 nan 8.250 nan 0.000 0.513 220 L N 1.032 122.206 121.223 -0.081 0.000 2.469 220 L HA 0.133 4.474 4.340 0.002 0.000 0.253 220 L C 0.969 177.833 176.870 -0.011 0.000 1.143 220 L CA -0.742 54.075 54.840 -0.038 0.000 0.804 220 L CB 0.743 42.789 42.059 -0.022 0.000 1.214 220 L HN 0.054 nan 8.230 nan 0.000 0.476 221 S N -1.036 114.670 115.700 0.009 0.000 2.580 221 S HA -0.044 4.427 4.470 0.002 0.000 0.266 221 S C 0.873 175.486 174.600 0.021 0.000 1.354 221 S CA -0.137 58.070 58.200 0.011 0.000 1.008 221 S CB 0.829 64.037 63.200 0.014 0.000 0.898 221 S HN 0.777 nan 8.310 nan 0.000 0.555 222 E N 1.066 121.276 120.200 0.016 0.000 2.110 222 E HA -0.156 4.195 4.350 0.002 0.000 0.193 222 E C 2.123 178.741 176.600 0.029 0.000 0.988 222 E CA 1.136 57.548 56.400 0.021 0.000 0.804 222 E CB -0.593 29.115 29.700 0.012 0.000 0.745 222 E HN 0.829 nan 8.360 nan 0.000 0.458 223 A N 1.144 123.977 122.820 0.022 0.000 1.902 223 A HA -0.214 4.107 4.320 0.002 0.000 0.217 223 A C 1.915 179.519 177.584 0.033 0.000 1.181 223 A CA 1.650 53.698 52.037 0.018 0.000 0.623 223 A CB -0.456 18.549 19.000 0.008 0.000 0.818 223 A HN 0.331 nan 8.150 nan 0.000 0.443 224 E N -0.380 119.854 120.200 0.057 0.000 2.107 224 E HA -0.183 4.168 4.350 0.002 0.000 0.191 224 E C 2.231 178.960 176.600 0.214 0.000 0.982 224 E CA 1.099 57.566 56.400 0.111 0.000 0.809 224 E CB -0.185 29.607 29.700 0.153 0.000 0.756 224 E HN 0.719 nan 8.360 nan 0.000 0.459 225 Q N 0.614 120.511 119.800 0.162 0.000 2.167 225 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 225 Q C 1.824 177.940 176.000 0.192 0.000 0.970 225 Q CA 1.024 56.940 55.803 0.189 0.000 0.855 225 Q CB -0.005 28.794 28.738 0.101 0.000 0.911 225 Q HN 0.356 nan 8.270 nan 0.000 0.438 226 E N 0.865 121.129 120.200 0.107 0.000 2.107 226 E HA -0.162 4.189 4.350 0.002 0.000 0.191 226 E C 1.755 178.378 176.600 0.039 0.000 0.982 226 E CA 0.780 57.214 56.400 0.057 0.000 0.809 226 E CB 0.117 29.827 29.700 0.016 0.000 0.756 226 E HN 0.375 nan 8.360 nan 0.000 0.459 227 E N -0.075 120.138 120.200 0.021 0.000 2.106 227 E HA -0.172 4.179 4.350 0.002 0.000 0.192 227 E C 1.666 178.233 176.600 -0.055 0.000 0.984 227 E CA 0.887 57.250 56.400 -0.062 0.000 0.806 227 E CB -0.054 29.552 29.700 -0.156 0.000 0.750 227 E HN 0.291 nan 8.360 nan 0.000 0.458 228 Y N 1.156 121.528 120.300 0.120 0.000 2.242 228 Y HA -0.158 4.393 4.550 0.002 0.000 0.291 228 Y C 2.354 178.424 175.900 0.282 0.000 1.137 228 Y CA 1.267 59.506 58.100 0.231 0.000 1.181 228 Y CB -0.038 38.578 38.460 0.259 0.000 0.989 228 Y HN -0.099 nan 8.280 nan 0.000 0.527 229 K N 0.210 120.792 120.400 0.303 0.000 2.025 229 K HA -0.166 4.155 4.320 0.002 0.000 0.207 229 K C 2.292 178.860 176.600 -0.053 0.000 1.049 229 K CA 1.185 57.455 56.287 -0.028 0.000 0.933 229 K CB -0.297 32.100 32.500 -0.173 0.000 0.714 229 K HN 0.220 nan 8.250 nan 0.000 0.438 230 A N 0.598 123.395 122.820 -0.037 0.000 1.908 230 A HA -0.214 4.107 4.320 0.002 0.000 0.218 230 A C 2.091 179.643 177.584 -0.053 0.000 1.181 230 A CA 1.609 53.603 52.037 -0.071 0.000 0.627 230 A CB -0.985 17.981 19.000 -0.057 0.000 0.818 230 A HN 0.654 nan 8.150 nan 0.000 0.445 231 Y N 1.125 121.365 120.300 -0.100 0.000 2.181 231 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 231 Y C 2.497 178.307 175.900 -0.150 0.000 1.146 231 Y CA 2.387 60.415 58.100 -0.120 0.000 1.164 231 Y CB -0.730 37.652 38.460 -0.129 0.000 0.982 231 Y HN 0.273 nan 8.280 nan 0.000 0.515 232 T N 0.748 115.149 114.554 -0.256 0.000 2.708 232 T HA -0.175 4.176 4.350 0.002 0.000 0.266 232 T C 1.503 175.861 174.700 -0.571 0.000 1.037 232 T CA 1.853 63.696 62.100 -0.428 0.000 1.146 232 T CB -0.619 68.178 68.868 -0.119 0.000 0.865 232 T HN 0.315 nan 8.240 nan 0.000 0.435 233 F N 1.651 121.242 119.950 -0.598 0.000 2.186 233 F HA -0.032 4.496 4.527 0.002 0.000 0.299 233 F C 2.315 177.380 175.800 -1.225 0.000 1.090 233 F CA 0.783 58.286 58.000 -0.827 0.000 1.307 233 F CB -0.455 38.105 39.000 -0.734 0.000 1.019 233 F HN 0.073 nan 8.300 nan 0.000 0.489 234 D N -0.035 119.945 120.400 -0.701 0.000 2.117 234 D HA -0.164 4.477 4.640 0.002 0.000 0.197 234 D C 2.280 178.328 176.300 -0.420 0.000 0.987 234 D CA 0.944 54.619 54.000 -0.540 0.000 0.829 234 D CB -0.561 40.087 40.800 -0.254 0.000 0.961 234 D HN 0.143 nan 8.370 nan 0.000 0.460 235 L N 0.237 121.143 121.223 -0.528 0.000 2.046 235 L HA -0.112 4.229 4.340 0.002 0.000 0.208 235 L C 2.139 178.839 176.870 -0.284 0.000 1.077 235 L CA 1.454 56.047 54.840 -0.411 0.000 0.747 235 L CB -0.588 41.083 42.059 -0.647 0.000 0.896 235 L HN -0.023 nan 8.230 nan 0.000 0.432 236 M N -1.662 117.695 119.600 -0.405 0.000 2.117 236 M HA -0.216 4.265 4.480 0.002 0.000 0.262 236 M C 1.990 178.261 176.300 -0.049 0.000 1.065 236 M CA 1.774 56.877 55.300 -0.328 0.000 1.114 236 M CB -0.607 31.678 32.600 -0.524 0.000 1.361 236 M HN 0.301 nan 8.290 nan 0.000 0.408 237 Y N 0.647 120.883 120.300 -0.107 0.000 2.181 237 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 237 Y C 2.333 178.283 175.900 0.084 0.000 1.146 237 Y CA 1.279 59.384 58.100 0.009 0.000 1.164 237 Y CB -1.626 36.833 38.460 -0.001 0.000 0.982 237 Y HN 0.300 nan 8.280 nan 0.000 0.515 238 D N -0.251 120.261 120.400 0.186 0.000 2.117 238 D HA -0.110 4.532 4.640 0.002 0.000 0.198 238 D C 2.398 178.781 176.300 0.139 0.000 0.982 238 D CA 0.925 55.006 54.000 0.135 0.000 0.828 238 D CB -0.453 40.392 40.800 0.074 0.000 0.967 238 D HN 0.270 nan 8.370 nan 0.000 0.464 239 L N -0.303 120.999 121.223 0.130 0.000 2.093 239 L HA -0.171 4.170 4.340 0.002 0.000 0.208 239 L C 2.430 179.501 176.870 0.335 0.000 1.085 239 L CA 0.811 55.767 54.840 0.193 0.000 0.755 239 L CB -0.404 41.775 42.059 0.200 0.000 0.904 239 L HN 0.051 nan 8.230 nan 0.000 0.435 240 Y N 1.084 121.508 120.300 0.206 0.000 2.133 240 Y HA -0.300 4.251 4.550 0.002 0.000 0.287 240 Y C 2.670 178.707 175.900 0.228 0.000 1.134 240 Y CA 2.016 60.287 58.100 0.286 0.000 1.133 240 Y CB -0.207 38.382 38.460 0.215 0.000 0.987 240 Y HN 0.208 nan 8.280 nan 0.000 0.502 241 E N -0.051 120.270 120.200 0.201 0.000 2.070 241 E HA -0.353 3.998 4.350 0.002 0.000 0.197 241 E C 2.043 178.652 176.600 0.015 0.000 1.004 241 E CA 1.784 58.223 56.400 0.065 0.000 0.805 241 E CB -0.465 29.309 29.700 0.123 0.000 0.744 241 E HN 0.572 nan 8.360 nan 0.000 0.451 242 N N 0.158 118.896 118.700 0.063 0.000 2.166 242 N HA -0.207 4.534 4.740 0.002 0.000 0.186 242 N C 1.756 177.297 175.510 0.052 0.000 1.019 242 N CA 1.560 54.640 53.050 0.049 0.000 0.856 242 N CB -0.071 38.442 38.487 0.043 0.000 0.993 242 N HN 0.122 nan 8.380 nan 0.000 0.426 243 E N -0.066 120.169 120.200 0.058 0.000 2.150 243 E HA -0.028 4.323 4.350 0.002 0.000 0.193 243 E C 1.703 178.336 176.600 0.055 0.000 0.985 243 E CA 0.592 57.032 56.400 0.067 0.000 0.814 243 E CB -0.201 29.546 29.700 0.079 0.000 0.752 243 E HN 0.348 nan 8.360 nan 0.000 0.466 244 I N 0.970 121.482 120.570 -0.097 0.000 2.226 244 I HA -0.233 3.938 4.170 0.002 0.000 0.245 244 I C 2.356 178.469 176.117 -0.007 0.000 1.100 244 I CA 1.590 62.810 61.300 -0.133 0.000 1.374 244 I CB -1.020 36.818 38.000 -0.269 0.000 1.057 244 I HN 0.346 nan 8.210 nan 0.000 0.413 245 E N 0.101 120.316 120.200 0.025 0.000 2.072 245 E HA -0.284 4.067 4.350 0.002 0.000 0.191 245 E C 2.422 179.089 176.600 0.111 0.000 0.985 245 E CA 1.077 57.510 56.400 0.055 0.000 0.801 245 E CB -0.320 29.412 29.700 0.053 0.000 0.750 245 E HN 0.418 nan 8.360 nan 0.000 0.452 246 Y N 1.338 121.647 120.300 0.014 0.000 2.128 246 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 246 Y C 2.322 178.259 175.900 0.062 0.000 1.154 246 Y CA 2.296 60.423 58.100 0.045 0.000 1.149 246 Y CB -0.590 37.895 38.460 0.043 0.000 0.976 246 Y HN 0.031 nan 8.280 nan 0.000 0.505 247 T N 0.293 114.950 114.554 0.173 0.000 2.746 247 T HA -0.184 4.167 4.350 0.002 0.000 0.267 247 T C 1.614 176.380 174.700 0.109 0.000 1.039 247 T CA 1.765 63.970 62.100 0.175 0.000 1.142 247 T CB -0.243 68.738 68.868 0.188 0.000 0.866 247 T HN 0.462 nan 8.240 nan 0.000 0.444 248 E N 0.901 121.128 120.200 0.044 0.000 2.058 248 E HA -0.166 4.185 4.350 0.002 0.000 0.194 248 E C 2.072 178.648 176.600 -0.042 0.000 0.997 248 E CA 1.312 57.719 56.400 0.011 0.000 0.801 248 E CB -0.125 29.576 29.700 0.002 0.000 0.746 248 E HN 0.401 nan 8.360 nan 0.000 0.450 249 D N 0.346 120.704 120.400 -0.070 0.000 2.178 249 D HA -0.105 4.536 4.640 0.002 0.000 0.202 249 D C 1.925 178.086 176.300 -0.231 0.000 0.974 249 D CA 0.828 54.763 54.000 -0.108 0.000 0.841 249 D CB -0.056 40.715 40.800 -0.049 0.000 0.953 249 D HN 0.210 nan 8.370 nan 0.000 0.478 250 I N -0.675 119.668 120.570 -0.378 0.000 2.406 250 I HA -0.211 3.960 4.170 0.002 0.000 0.249 250 I C 1.300 177.013 176.117 -0.674 0.000 1.122 250 I CA 0.862 61.771 61.300 -0.653 0.000 1.431 250 I CB 0.056 37.452 38.000 -1.008 0.000 1.087 250 I HN -0.015 nan 8.210 nan 0.000 0.424 251 Y N -0.444 119.702 120.300 -0.257 0.000 2.449 251 Y HA 0.059 4.610 4.550 0.002 0.000 0.254 251 Y C 1.773 177.524 175.900 -0.248 0.000 1.140 251 Y CA -0.320 57.612 58.100 -0.280 0.000 1.272 251 Y CB -0.279 38.075 38.460 -0.177 0.000 1.114 251 Y HN 0.045 nan 8.280 nan 0.000 0.525 252 D N 0.725 121.087 120.400 -0.064 0.000 2.104 252 D HA -0.181 4.460 4.640 0.002 0.000 0.194 252 D C 1.391 177.627 176.300 -0.107 0.000 0.994 252 D CA 1.695 55.655 54.000 -0.066 0.000 0.830 252 D CB -0.117 40.646 40.800 -0.061 0.000 0.959 252 D HN 0.309 nan 8.370 nan 0.000 0.452 253 D N -0.227 120.078 120.400 -0.159 0.000 2.219 253 D HA -0.062 4.579 4.640 0.002 0.000 0.205 253 D C 2.155 178.331 176.300 -0.207 0.000 0.970 253 D CA 0.254 54.153 54.000 -0.167 0.000 0.851 253 D CB -0.028 40.660 40.800 -0.187 0.000 0.943 253 D HN 0.280 nan 8.370 nan 0.000 0.488 254 L N -0.500 120.532 121.223 -0.318 0.000 2.270 254 L HA 0.084 4.425 4.340 0.002 0.000 0.210 254 L C 1.611 178.330 176.870 -0.253 0.000 1.104 254 L CA 0.734 55.276 54.840 -0.496 0.000 0.804 254 L CB -0.103 41.256 42.059 -1.168 0.000 0.937 254 L HN 0.154 nan 8.230 nan 0.000 0.450 255 G N -1.551 107.185 108.800 -0.106 0.000 2.141 255 G HA2 -0.245 3.716 3.960 0.002 0.000 0.242 255 G HA3 -0.245 3.716 3.960 0.002 0.000 0.242 255 G C 0.197 175.215 174.900 0.196 0.000 0.982 255 G CA 0.127 45.258 45.100 0.052 0.000 0.662 255 G HN 0.314 nan 8.290 nan 0.000 0.527 256 W N 0.752 121.992 121.300 -0.099 0.000 3.197 256 W HA 0.283 4.944 4.660 0.001 0.000 0.274 256 W C 2.001 178.308 176.519 -0.353 0.000 1.297 256 W CA 0.585 57.778 57.345 -0.254 0.000 1.662 256 W CB -1.161 28.099 29.460 -0.332 0.000 1.106 256 W HN 0.209 nan 8.180 nan 0.000 0.663 257 T N 0.916 115.470 114.554 0.000 0.000 2.624 257 T HA -0.252 4.099 4.350 0.002 0.000 0.268 257 T C 1.597 176.227 174.700 -0.116 0.000 1.041 257 T CA 2.134 64.194 62.100 -0.067 0.000 1.159 257 T CB -0.100 68.767 68.868 -0.002 0.000 0.863 257 T HN 0.032 nan 8.240 nan 0.000 0.434 258 E N 1.282 121.437 120.200 -0.075 0.000 2.085 258 E HA -0.134 4.217 4.350 0.002 0.000 0.194 258 E C 2.137 178.674 176.600 -0.105 0.000 0.994 258 E CA 1.090 57.450 56.400 -0.068 0.000 0.801 258 E CB -0.507 29.170 29.700 -0.039 0.000 0.743 258 E HN 0.539 nan 8.360 nan 0.000 0.453 259 D N 0.221 120.520 120.400 -0.167 0.000 2.144 259 D HA -0.089 4.552 4.640 0.002 0.000 0.200 259 D C 2.101 178.218 176.300 -0.304 0.000 0.978 259 D CA 0.611 54.494 54.000 -0.196 0.000 0.833 259 D CB -0.035 40.626 40.800 -0.232 0.000 0.961 259 D HN 0.034 nan 8.370 nan 0.000 0.470 260 V N 1.126 120.697 119.914 -0.571 0.000 2.453 260 V HA -0.184 3.937 4.120 0.002 0.000 0.247 260 V C 2.285 178.300 176.094 -0.132 0.000 1.048 260 V CA 1.334 63.256 62.300 -0.631 0.000 1.049 260 V CB -0.317 30.938 31.823 -0.948 0.000 0.672 260 V HN 0.140 nan 8.190 nan 0.000 0.457 261 K N -0.036 120.305 120.400 -0.097 0.000 2.097 261 K HA -0.137 4.184 4.320 0.002 0.000 0.206 261 K C 2.377 179.015 176.600 0.064 0.000 1.049 261 K CA 1.238 57.529 56.287 0.007 0.000 0.933 261 K CB -0.222 32.269 32.500 -0.015 0.000 0.717 261 K HN 0.394 nan 8.250 nan 0.000 0.442 262 R N -0.131 120.399 120.500 0.050 0.000 2.081 262 R HA -0.129 4.212 4.340 0.002 0.000 0.235 262 R C 2.173 178.604 176.300 0.219 0.000 1.131 262 R CA 1.398 57.552 56.100 0.091 0.000 0.960 262 R CB -0.354 29.990 30.300 0.073 0.000 0.856 262 R HN 0.143 nan 8.270 nan 0.000 0.436 263 F N 1.555 121.553 119.950 0.081 0.000 2.171 263 F HA -0.111 4.417 4.527 0.001 0.000 0.300 263 F C 1.841 177.818 175.800 0.296 0.000 1.090 263 F CA 1.199 59.319 58.000 0.199 0.000 1.293 263 F CB -0.191 38.951 39.000 0.237 0.000 1.013 263 F HN -0.083 nan 8.300 nan 0.000 0.486 264 L N -0.263 121.131 121.223 0.285 0.000 2.012 264 L HA -0.251 4.090 4.340 0.002 0.000 0.210 264 L C 2.641 179.749 176.870 0.397 0.000 1.073 264 L CA 1.669 56.703 54.840 0.322 0.000 0.748 264 L CB -0.737 41.536 42.059 0.356 0.000 0.891 264 L HN 0.040 nan 8.230 nan 0.000 0.431 265 R N -1.144 119.449 120.500 0.155 0.000 2.096 265 R HA -0.209 4.132 4.340 0.002 0.000 0.235 265 R C 2.296 178.697 176.300 0.169 0.000 1.127 265 R CA 1.541 57.568 56.100 -0.121 0.000 0.968 265 R CB -0.534 29.389 30.300 -0.628 0.000 0.861 265 R HN 0.296 nan 8.270 nan 0.000 0.440 266 Y N 2.150 122.489 120.300 0.066 0.000 2.181 266 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 266 Y C 1.777 177.692 175.900 0.025 0.000 1.146 266 Y CA 1.576 59.716 58.100 0.066 0.000 1.164 266 Y CB -0.129 38.384 38.460 0.088 0.000 0.982 266 Y HN 0.015 nan 8.280 nan 0.000 0.515 267 N N 0.206 118.954 118.700 0.081 0.000 2.300 267 N HA -0.053 4.688 4.740 0.002 0.000 0.179 267 N C 1.952 177.544 175.510 0.136 0.000 1.016 267 N CA 1.062 54.113 53.050 0.001 0.000 0.876 267 N CB -0.507 38.008 38.487 0.046 0.000 0.979 267 N HN 0.494 nan 8.380 nan 0.000 0.432 268 A N 1.779 124.738 122.820 0.232 0.000 1.902 268 A HA -0.144 4.177 4.320 0.002 0.000 0.217 268 A C 2.054 179.588 177.584 -0.083 0.000 1.181 268 A CA 1.305 53.300 52.037 -0.069 0.000 0.623 268 A CB -0.441 18.489 19.000 -0.117 0.000 0.818 268 A HN 0.189 nan 8.150 nan 0.000 0.443 269 N N 0.221 118.920 118.700 -0.002 0.000 2.069 269 N HA -0.137 4.604 4.740 0.002 0.000 0.191 269 N C 1.624 177.075 175.510 -0.099 0.000 1.031 269 N CA 1.621 54.644 53.050 -0.046 0.000 0.852 269 N CB -0.324 38.158 38.487 -0.008 0.000 1.018 269 N HN 0.569 nan 8.380 nan 0.000 0.423 270 K N 0.643 120.947 120.400 -0.161 0.000 2.097 270 K HA 0.041 4.362 4.320 0.002 0.000 0.205 270 K C 2.053 178.601 176.600 -0.086 0.000 1.050 270 K CA 1.056 57.247 56.287 -0.160 0.000 0.938 270 K CB -0.139 32.196 32.500 -0.276 0.000 0.718 270 K HN 0.126 nan 8.250 nan 0.000 0.442 271 A N 1.865 124.643 122.820 -0.069 0.000 1.877 271 A HA -0.142 4.179 4.320 0.002 0.000 0.216 271 A C 2.201 179.739 177.584 -0.077 0.000 1.186 271 A CA 1.287 53.301 52.037 -0.038 0.000 0.620 271 A CB -0.699 18.295 19.000 -0.009 0.000 0.822 271 A HN 0.149 nan 8.150 nan 0.000 0.443 272 L N -0.255 120.891 121.223 -0.127 0.000 2.046 272 L HA -0.207 4.134 4.340 0.002 0.000 0.208 272 L C 2.279 179.148 176.870 -0.002 0.000 1.077 272 L CA 1.200 55.973 54.840 -0.111 0.000 0.747 272 L CB -0.673 41.255 42.059 -0.219 0.000 0.896 272 L HN 0.363 nan 8.230 nan 0.000 0.432 273 N N 0.129 118.824 118.700 -0.007 0.000 2.166 273 N HA -0.175 4.566 4.740 0.002 0.000 0.186 273 N C 1.576 177.098 175.510 0.019 0.000 1.019 273 N CA 1.090 54.151 53.050 0.019 0.000 0.856 273 N CB -0.540 37.952 38.487 0.010 0.000 0.993 273 N HN 0.292 nan 8.380 nan 0.000 0.426 274 N N 0.653 119.365 118.700 0.020 0.000 2.364 274 N HA -0.035 4.707 4.740 0.002 0.000 0.183 274 N C 1.196 176.710 175.510 0.005 0.000 1.022 274 N CA 0.404 53.484 53.050 0.050 0.000 0.883 274 N CB -0.070 38.459 38.487 0.070 0.000 0.965 274 N HN 0.327 nan 8.380 nan 0.000 0.438 275 L N -1.104 120.087 121.223 -0.054 0.000 2.628 275 L HA 0.240 4.581 4.340 0.002 0.000 0.229 275 L C 1.110 177.809 176.870 -0.285 0.000 1.137 275 L CA 0.078 54.847 54.840 -0.118 0.000 0.909 275 L CB 0.024 41.963 42.059 -0.201 0.000 1.137 275 L HN 0.141 nan 8.230 nan 0.000 0.470 276 G N -1.108 107.571 108.800 -0.202 0.000 2.141 276 G HA2 -0.296 3.665 3.960 0.002 0.000 0.242 276 G HA3 -0.296 3.665 3.960 0.002 0.000 0.242 276 G C -0.163 174.608 174.900 -0.216 0.000 0.982 276 G CA -0.256 44.710 45.100 -0.225 0.000 0.662 276 G HN 0.223 nan 8.290 nan 0.000 0.527 277 Y N 1.052 121.415 120.300 0.104 0.000 2.534 277 Y HA 0.579 5.130 4.550 0.002 0.000 0.329 277 Y C 0.861 176.832 175.900 0.118 0.000 1.154 277 Y CA -1.403 56.784 58.100 0.146 0.000 1.192 277 Y CB 0.604 39.218 38.460 0.256 0.000 1.275 277 Y HN 0.288 nan 8.280 nan 0.000 0.491 278 E N 0.715 121.126 120.200 0.352 0.000 2.408 278 E HA 0.240 4.591 4.350 0.002 0.000 0.259 278 E C 0.267 176.990 176.600 0.204 0.000 1.110 278 E CA -0.142 56.386 56.400 0.213 0.000 0.929 278 E CB 0.653 30.447 29.700 0.157 0.000 0.971 278 E HN 0.770 nan 8.360 nan 0.000 0.438 279 G N 0.622 109.484 108.800 0.103 0.000 2.667 279 G HA2 0.207 4.168 3.960 0.002 0.000 0.250 279 G HA3 0.207 4.168 3.960 0.002 0.000 0.250 279 G C 0.236 175.158 174.900 0.037 0.000 1.212 279 G CA -0.344 44.782 45.100 0.044 0.000 0.874 279 G HN 0.498 nan 8.290 nan 0.000 0.561 280 L N -0.743 120.420 121.223 -0.101 0.000 2.388 280 L HA 0.501 4.842 4.340 0.002 0.000 0.209 280 L C 0.196 176.787 176.870 -0.466 0.000 1.061 280 L CA 0.372 55.034 54.840 -0.297 0.000 0.834 280 L CB -0.136 41.556 42.059 -0.613 0.000 1.029 280 L HN 0.359 nan 8.230 nan 0.000 0.473 281 F N 1.908 121.842 119.950 -0.028 0.000 2.422 281 F HA 0.528 5.055 4.527 0.001 0.000 0.333 281 F C -1.867 173.942 175.800 0.015 0.000 1.095 281 F CA -2.752 55.235 58.000 -0.021 0.000 1.038 281 F CB 0.145 39.124 39.000 -0.035 0.000 1.156 281 F HN -0.067 nan 8.300 nan 0.000 0.483 282 P HA 0.056 nan 4.420 nan 0.000 0.271 282 P C 0.469 177.858 177.300 0.148 0.000 1.218 282 P CA -0.069 63.111 63.100 0.133 0.000 0.780 282 P CB 0.933 32.695 31.700 0.102 0.000 0.901 283 T N 1.541 116.168 114.554 0.122 0.000 2.721 283 T HA -0.242 4.109 4.350 0.002 0.000 0.268 283 T C 1.179 175.952 174.700 0.122 0.000 1.038 283 T CA 2.447 64.624 62.100 0.128 0.000 1.145 283 T CB -1.052 67.879 68.868 0.106 0.000 0.858 283 T HN 0.696 nan 8.240 nan 0.000 0.459 284 D N 0.861 121.320 120.400 0.098 0.000 2.378 284 D HA -0.088 4.553 4.640 0.002 0.000 0.222 284 D C 1.505 177.855 176.300 0.082 0.000 0.980 284 D CA 0.755 54.804 54.000 0.082 0.000 0.907 284 D CB -0.246 40.593 40.800 0.066 0.000 0.899 284 D HN 0.417 nan 8.370 nan 0.000 0.527 285 E N -0.723 119.537 120.200 0.101 0.000 2.476 285 E HA 0.046 4.397 4.350 0.002 0.000 0.196 285 E C 0.418 177.062 176.600 0.073 0.000 1.029 285 E CA 0.340 56.788 56.400 0.079 0.000 0.896 285 E CB 0.612 30.369 29.700 0.095 0.000 1.012 285 E HN 0.441 nan 8.360 nan 0.000 0.475 286 T N -1.880 112.749 114.554 0.124 0.000 3.331 286 T HA 0.251 4.602 4.350 0.002 0.000 0.282 286 T C 0.158 174.957 174.700 0.164 0.000 1.010 286 T CA -0.595 61.614 62.100 0.183 0.000 0.928 286 T CB -0.005 69.040 68.868 0.295 0.000 1.154 286 T HN -0.186 nan 8.240 nan 0.000 0.516 287 K N 1.497 121.955 120.400 0.097 0.000 2.416 287 K HA 0.426 4.747 4.320 0.002 0.000 0.283 287 K C -0.684 175.930 176.600 0.023 0.000 1.037 287 K CA -0.158 56.162 56.287 0.055 0.000 0.995 287 K CB 0.937 33.460 32.500 0.038 0.000 0.938 287 K HN 0.179 nan 8.250 nan 0.000 0.475 288 V N 2.040 121.934 119.914 -0.034 0.000 2.735 288 V HA 0.123 4.244 4.120 0.002 0.000 0.310 288 V C 0.093 176.141 176.094 -0.077 0.000 1.061 288 V CA -0.967 61.291 62.300 -0.071 0.000 0.913 288 V CB 1.844 33.554 31.823 -0.189 0.000 1.005 288 V HN 0.851 nan 8.190 nan 0.000 0.428 289 S N 5.823 121.469 115.700 -0.090 0.000 2.552 289 S HA 0.118 4.589 4.470 0.002 0.000 0.289 289 S C -0.771 173.780 174.600 -0.082 0.000 1.304 289 S CA -0.372 57.778 58.200 -0.084 0.000 1.063 289 S CB 0.845 63.982 63.200 -0.105 0.000 0.848 289 S HN 0.713 nan 8.310 nan 0.000 0.499 290 P HA -0.028 nan 4.420 nan 0.000 0.221 290 P C 1.155 178.423 177.300 -0.054 0.000 1.150 290 P CA 1.286 64.361 63.100 -0.042 0.000 0.800 290 P CB -0.141 31.544 31.700 -0.025 0.000 0.787 291 A N 0.001 122.779 122.820 -0.069 0.000 1.969 291 A HA -0.081 4.240 4.320 0.002 0.000 0.218 291 A C 2.327 179.843 177.584 -0.113 0.000 1.169 291 A CA 0.989 52.977 52.037 -0.082 0.000 0.635 291 A CB -1.345 17.605 19.000 -0.083 0.000 0.810 291 A HN 0.125 nan 8.150 nan 0.000 0.445 292 I N -0.486 119.994 120.570 -0.149 0.000 2.406 292 I HA -0.175 3.996 4.170 0.002 0.000 0.249 292 I C 2.221 178.259 176.117 -0.132 0.000 1.122 292 I CA 0.771 61.941 61.300 -0.218 0.000 1.431 292 I CB -0.202 37.565 38.000 -0.389 0.000 1.087 292 I HN 0.274 nan 8.210 nan 0.000 0.424 293 L N 0.367 121.542 121.223 -0.080 0.000 2.083 293 L HA -0.193 4.148 4.340 0.002 0.000 0.209 293 L C 2.812 179.689 176.870 0.012 0.000 1.083 293 L CA 1.626 56.467 54.840 0.002 0.000 0.752 293 L CB -0.613 41.449 42.059 0.006 0.000 0.899 293 L HN 0.375 nan 8.230 nan 0.000 0.433 294 S N -0.620 115.067 115.700 -0.022 0.000 2.357 294 S HA -0.170 4.301 4.470 0.002 0.000 0.221 294 S C 2.129 176.707 174.600 -0.036 0.000 1.031 294 S CA 1.013 59.199 58.200 -0.022 0.000 0.982 294 S CB -0.682 62.498 63.200 -0.034 0.000 0.853 294 S HN 0.492 nan 8.310 nan 0.000 0.458 295 S N 1.042 116.704 115.700 -0.064 0.000 2.507 295 S HA 0.072 4.543 4.470 0.002 0.000 0.235 295 S C 1.610 176.166 174.600 -0.073 0.000 0.988 295 S CA 0.716 58.868 58.200 -0.080 0.000 0.944 295 S CB -0.463 62.672 63.200 -0.108 0.000 0.762 295 S HN 0.377 nan 8.310 nan 0.000 0.526 296 L N 1.279 122.481 121.223 -0.035 0.000 2.189 296 L HA 0.339 4.680 4.340 0.002 0.000 0.199 296 L C 0.774 177.668 176.870 0.041 0.000 1.074 296 L CA 1.105 55.949 54.840 0.007 0.000 0.783 296 L CB -0.906 41.214 42.059 0.102 0.000 0.955 296 L HN 0.415 nan 8.230 nan 0.000 0.460 297 S N 0.000 115.738 115.700 0.064 0.000 2.498 297 S HA 0.000 4.471 4.470 0.002 0.000 0.327 297 S CA 0.000 58.239 58.200 0.064 0.000 1.107 297 S CB 0.000 63.207 63.200 0.011 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517