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 1kgn_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 0.000 174.511 174.600 -0.148 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 3 N N 2.376 120.921 118.700 -0.258 0.000 2.370 3 N HA 0.258 4.999 4.740 0.002 0.000 0.303 3 N C 0.893 176.110 175.510 -0.488 0.000 1.103 3 N CA -0.513 52.239 53.050 -0.497 0.000 0.848 3 N CB 1.706 39.594 38.487 -0.998 0.000 1.235 3 N HN 0.867 nan 8.380 nan 0.000 0.496 4 E N 1.093 121.051 120.200 -0.403 0.000 2.171 4 E HA -0.246 4.105 4.350 0.002 0.000 0.197 4 E C 0.556 177.096 176.600 -0.100 0.000 0.997 4 E CA 1.759 58.049 56.400 -0.183 0.000 0.810 4 E CB -0.030 29.627 29.700 -0.072 0.000 0.738 4 E HN 0.705 nan 8.360 nan 0.000 0.467 5 Y N -1.188 119.132 120.300 0.032 0.000 2.461 5 Y HA 0.276 4.827 4.550 0.002 0.000 0.277 5 Y C 1.144 177.114 175.900 0.116 0.000 1.182 5 Y CA -0.186 57.952 58.100 0.062 0.000 1.276 5 Y CB -0.166 38.304 38.460 0.017 0.000 1.087 5 Y HN -0.119 nan 8.280 nan 0.000 0.519 6 D N 1.622 122.042 120.400 0.033 0.000 2.104 6 D HA -0.223 4.418 4.640 0.002 0.000 0.194 6 D C 1.924 178.309 176.300 0.143 0.000 0.994 6 D CA 1.794 55.851 54.000 0.096 0.000 0.830 6 D CB -0.149 40.634 40.800 -0.028 0.000 0.959 6 D HN 0.647 nan 8.370 nan 0.000 0.452 7 E N -0.665 119.605 120.200 0.117 0.000 2.058 7 E HA -0.230 4.121 4.350 0.002 0.000 0.194 7 E C 2.166 178.872 176.600 0.177 0.000 0.997 7 E CA 0.771 57.239 56.400 0.114 0.000 0.801 7 E CB -0.190 29.567 29.700 0.095 0.000 0.746 7 E HN 0.335 nan 8.360 nan 0.000 0.450 8 Y N 1.208 121.591 120.300 0.139 0.000 2.097 8 Y HA -0.246 4.305 4.550 0.002 0.000 0.282 8 Y C 2.046 178.098 175.900 0.253 0.000 1.152 8 Y CA 2.092 60.309 58.100 0.194 0.000 1.136 8 Y CB -0.224 38.298 38.460 0.103 0.000 0.975 8 Y HN 0.044 nan 8.280 nan 0.000 0.498 9 I N 0.126 120.897 120.570 0.336 0.000 2.208 9 I HA -0.346 3.825 4.170 0.002 0.000 0.245 9 I C 2.635 178.806 176.117 0.090 0.000 1.097 9 I CA 1.241 62.668 61.300 0.213 0.000 1.363 9 I CB -0.798 37.355 38.000 0.256 0.000 1.051 9 I HN 0.380 nan 8.210 nan 0.000 0.413 10 A N 0.692 123.562 122.820 0.082 0.000 1.972 10 A HA -0.202 4.119 4.320 0.002 0.000 0.219 10 A C 1.901 179.463 177.584 -0.036 0.000 1.169 10 A CA 1.847 53.900 52.037 0.026 0.000 0.635 10 A CB -0.865 18.154 19.000 0.030 0.000 0.810 10 A HN 0.543 nan 8.150 nan 0.000 0.446 11 N N -1.535 117.122 118.700 -0.072 0.000 2.412 11 N HA 0.017 4.758 4.740 0.002 0.000 0.184 11 N C -0.578 174.616 175.510 -0.527 0.000 1.101 11 N CA 0.129 53.033 53.050 -0.243 0.000 0.881 11 N CB 0.131 38.469 38.487 -0.248 0.000 0.969 11 N HN 0.559 nan 8.380 nan 0.000 0.459 12 H N -1.095 117.811 119.070 -0.274 0.000 2.423 12 H HA 0.126 4.683 4.556 0.002 0.000 0.237 12 H C 0.592 175.841 175.328 -0.132 0.000 1.391 12 H CA -0.293 55.600 56.048 -0.258 0.000 1.453 12 H CB 1.038 30.522 29.762 -0.463 0.000 1.484 12 H HN -0.121 nan 8.280 nan 0.000 0.505 13 T N -0.298 114.225 114.554 -0.052 0.000 2.985 13 T HA -0.055 4.296 4.350 0.002 0.000 0.266 13 T C 0.696 175.392 174.700 -0.007 0.000 1.076 13 T CA 0.314 62.401 62.100 -0.021 0.000 1.135 13 T CB -0.088 68.758 68.868 -0.037 0.000 0.890 13 T HN 0.420 nan 8.240 nan 0.000 0.480 14 D N 2.609 123.003 120.400 -0.011 0.000 2.368 14 D HA 0.257 4.898 4.640 0.002 0.000 0.240 14 D C -2.175 174.133 176.300 0.013 0.000 1.169 14 D CA -1.222 52.777 54.000 -0.002 0.000 0.906 14 D CB 0.549 41.346 40.800 -0.006 0.000 1.187 14 D HN 0.272 nan 8.370 nan 0.000 0.435 15 P HA 0.122 nan 4.420 nan 0.000 0.275 15 P C -0.648 176.660 177.300 0.013 0.000 1.227 15 P CA -0.452 62.654 63.100 0.010 0.000 0.781 15 P CB 0.660 32.361 31.700 0.002 0.000 0.906 16 V N 3.582 123.505 119.914 0.016 0.000 2.530 16 V HA 0.162 4.283 4.120 0.002 0.000 0.282 16 V C 0.616 176.708 176.094 -0.004 0.000 1.048 16 V CA -0.084 62.224 62.300 0.013 0.000 0.997 16 V CB 0.271 32.105 31.823 0.017 0.000 0.987 16 V HN 0.462 nan 8.190 nan 0.000 0.477 17 K N 3.126 123.517 120.400 -0.014 0.000 2.156 17 K HA 0.781 5.102 4.320 0.002 0.000 0.254 17 K C -0.247 176.329 176.600 -0.041 0.000 0.950 17 K CA -0.472 55.798 56.287 -0.029 0.000 0.849 17 K CB 2.039 34.515 32.500 -0.040 0.000 1.100 17 K HN 0.779 nan 8.250 nan 0.000 0.434 18 A N 2.799 125.595 122.820 -0.040 0.000 2.303 18 A HA 0.362 4.683 4.320 0.002 0.000 0.317 18 A C -0.190 177.349 177.584 -0.075 0.000 1.149 18 A CA -0.726 51.285 52.037 -0.043 0.000 0.822 18 A CB 0.321 19.309 19.000 -0.020 0.000 1.131 18 A HN 0.883 nan 8.150 nan 0.000 0.493 19 I N 1.660 122.170 120.570 -0.100 0.000 2.648 19 I HA 0.072 4.243 4.170 0.002 0.000 0.284 19 I C -0.225 175.830 176.117 -0.103 0.000 1.153 19 I CA 0.070 61.247 61.300 -0.205 0.000 1.426 19 I CB 0.411 38.244 38.000 -0.279 0.000 1.381 19 I HN 0.684 nan 8.210 nan 0.000 0.571 20 N N 6.922 125.534 118.700 -0.146 0.000 2.531 20 N HA 0.184 4.925 4.740 0.002 0.000 0.268 20 N C -0.639 174.919 175.510 0.080 0.000 1.023 20 N CA -0.543 52.514 53.050 0.012 0.000 0.896 20 N CB 0.655 39.145 38.487 0.006 0.000 1.233 20 N HN 0.575 nan 8.380 nan 0.000 0.512 21 W N 1.947 123.288 121.300 0.068 0.000 3.180 21 W HA 0.221 4.882 4.660 0.002 0.000 0.254 21 W C 1.511 178.018 176.519 -0.020 0.000 1.318 21 W CA -0.284 57.091 57.345 0.050 0.000 1.608 21 W CB -0.063 29.371 29.460 -0.042 0.000 1.124 21 W HN 0.567 nan 8.180 nan 0.000 0.694 22 N N -0.121 118.671 118.700 0.152 0.000 2.412 22 N HA -0.003 4.738 4.740 0.002 0.000 0.184 22 N C -0.627 174.899 175.510 0.027 0.000 1.101 22 N CA 0.498 53.595 53.050 0.079 0.000 0.881 22 N CB 0.311 38.834 38.487 0.060 0.000 0.969 22 N HN -0.225 nan 8.380 nan 0.000 0.459 23 V N 2.156 122.072 119.914 0.004 0.000 2.447 23 V HA 0.370 4.491 4.120 0.002 0.000 0.292 23 V C -0.937 175.072 176.094 -0.142 0.000 1.021 23 V CA -0.727 61.552 62.300 -0.035 0.000 0.850 23 V CB 1.680 33.500 31.823 -0.004 0.000 1.005 23 V HN -0.025 nan 8.190 nan 0.000 0.426 24 I N 6.815 127.258 120.570 -0.211 0.000 2.428 24 I HA 0.342 4.513 4.170 0.002 0.000 0.279 24 I C -1.390 174.613 176.117 -0.190 0.000 1.040 24 I CA -1.961 59.092 61.300 -0.412 0.000 1.171 24 I CB 1.344 39.120 38.000 -0.372 0.000 1.312 24 I HN 0.393 nan 8.210 nan 0.000 0.470 25 P HA -0.113 nan 4.420 nan 0.000 0.216 25 P C 0.203 177.494 177.300 -0.014 0.000 1.150 25 P CA 1.387 64.466 63.100 -0.034 0.000 0.837 25 P CB 0.356 32.057 31.700 0.002 0.000 0.786 26 D N -1.211 119.180 120.400 -0.015 0.000 2.469 26 D HA 0.063 4.704 4.640 0.002 0.000 0.251 26 D C 0.530 176.846 176.300 0.027 0.000 1.173 26 D CA -0.282 53.746 54.000 0.045 0.000 0.882 26 D CB 0.952 41.823 40.800 0.117 0.000 1.129 26 D HN -0.009 nan 8.370 nan 0.000 0.549 27 E N 1.933 122.149 120.200 0.027 0.000 2.209 27 E HA -0.235 4.116 4.350 0.002 0.000 0.196 27 E C 1.312 177.947 176.600 0.057 0.000 0.993 27 E CA 0.772 57.187 56.400 0.026 0.000 0.819 27 E CB 0.379 30.096 29.700 0.029 0.000 0.745 27 E HN 0.211 nan 8.360 nan 0.000 0.477 28 K N 1.477 121.919 120.400 0.069 0.000 2.103 28 K HA -0.190 4.131 4.320 0.002 0.000 0.207 28 K C 1.386 178.071 176.600 0.142 0.000 1.048 28 K CA 1.670 57.992 56.287 0.059 0.000 0.930 28 K CB -0.094 32.352 32.500 -0.090 0.000 0.716 28 K HN 0.039 nan 8.250 nan 0.000 0.444 29 D N 0.129 120.642 120.400 0.190 0.000 2.104 29 D HA -0.179 4.462 4.640 0.002 0.000 0.194 29 D C 1.819 178.240 176.300 0.202 0.000 0.994 29 D CA 1.209 55.328 54.000 0.199 0.000 0.830 29 D CB -0.269 40.634 40.800 0.171 0.000 0.959 29 D HN 0.203 nan 8.370 nan 0.000 0.452 30 L N 1.315 122.656 121.223 0.195 0.000 2.109 30 L HA -0.093 4.248 4.340 0.002 0.000 0.207 30 L C 1.931 178.952 176.870 0.251 0.000 1.086 30 L CA 1.597 56.624 54.840 0.312 0.000 0.760 30 L CB -0.442 41.753 42.059 0.227 0.000 0.910 30 L HN -0.067 nan 8.230 nan 0.000 0.437 31 E N -0.900 119.388 120.200 0.148 0.000 2.058 31 E HA -0.216 4.135 4.350 0.002 0.000 0.194 31 E C 2.150 178.803 176.600 0.089 0.000 0.997 31 E CA 1.688 58.150 56.400 0.104 0.000 0.801 31 E CB -0.277 29.465 29.700 0.071 0.000 0.746 31 E HN 0.407 nan 8.360 nan 0.000 0.450 32 V N 1.219 121.164 119.914 0.052 0.000 2.358 32 V HA -0.214 3.907 4.120 0.002 0.000 0.246 32 V C 1.973 178.075 176.094 0.012 0.000 1.047 32 V CA 1.507 63.779 62.300 -0.047 0.000 1.035 32 V CB -0.655 30.941 31.823 -0.378 0.000 0.658 32 V HN 0.547 nan 8.190 nan 0.000 0.452 33 W N 1.521 122.793 121.300 -0.046 0.000 2.335 33 W HA -0.224 4.437 4.660 0.002 0.000 0.311 33 W C 2.014 178.539 176.519 0.010 0.000 1.213 33 W CA 2.247 59.607 57.345 0.025 0.000 1.274 33 W CB -0.420 29.137 29.460 0.162 0.000 1.148 33 W HN 0.345 nan 8.180 nan 0.000 0.498 34 D N 0.192 120.694 120.400 0.171 0.000 2.144 34 D HA -0.193 4.448 4.640 0.002 0.000 0.199 34 D C 2.097 178.367 176.300 -0.050 0.000 0.984 34 D CA 1.777 55.805 54.000 0.047 0.000 0.834 34 D CB -0.382 40.489 40.800 0.118 0.000 0.955 34 D HN 0.096 nan 8.370 nan 0.000 0.465 35 R N 0.702 121.191 120.500 -0.019 0.000 2.066 35 R HA 0.013 4.354 4.340 0.002 0.000 0.232 35 R C 2.306 178.585 176.300 -0.035 0.000 1.131 35 R CA 0.964 57.055 56.100 -0.016 0.000 0.955 35 R CB -0.710 29.596 30.300 0.009 0.000 0.851 35 R HN 0.169 nan 8.270 nan 0.000 0.432 36 L N -0.014 121.167 121.223 -0.070 0.000 2.072 36 L HA -0.087 4.254 4.340 0.002 0.000 0.205 36 L C 2.367 179.172 176.870 -0.108 0.000 1.079 36 L CA 1.798 56.609 54.840 -0.049 0.000 0.752 36 L CB -0.828 41.212 42.059 -0.032 0.000 0.906 36 L HN 0.442 nan 8.230 nan 0.000 0.436 37 T N -3.329 111.032 114.554 -0.322 0.000 2.904 37 T HA -0.069 4.282 4.350 0.002 0.000 0.267 37 T C 1.899 176.533 174.700 -0.109 0.000 1.059 37 T CA 0.919 62.819 62.100 -0.333 0.000 1.137 37 T CB -0.713 67.743 68.868 -0.686 0.000 0.879 37 T HN 0.368 nan 8.240 nan 0.000 0.467 38 G N 1.510 110.260 108.800 -0.084 0.000 2.471 38 G HA2 -0.111 3.850 3.960 0.002 0.000 0.219 38 G HA3 -0.111 3.850 3.960 0.002 0.000 0.219 38 G C 1.379 176.315 174.900 0.059 0.000 1.125 38 G CA 0.181 45.277 45.100 -0.006 0.000 0.775 38 G HN 0.487 nan 8.290 nan 0.000 0.548 39 N N -0.037 118.710 118.700 0.078 0.000 2.276 39 N HA 0.127 4.868 4.740 0.002 0.000 0.212 39 N C -0.116 175.551 175.510 0.261 0.000 1.127 39 N CA -0.654 52.474 53.050 0.130 0.000 0.834 39 N CB -0.081 38.465 38.487 0.099 0.000 1.014 39 N HN 0.273 nan 8.380 nan 0.000 0.491 40 F N 2.789 122.785 119.950 0.076 0.000 2.607 40 F HA 0.125 4.653 4.527 0.002 0.000 0.374 40 F C 0.286 176.196 175.800 0.182 0.000 1.104 40 F CA -0.354 57.685 58.000 0.065 0.000 1.296 40 F CB 0.349 39.359 39.000 0.016 0.000 1.085 40 F HN 0.073 nan 8.300 nan 0.000 0.584 41 W N 6.191 126.929 121.300 -0.936 0.000 3.074 41 W HA 0.665 5.326 4.660 0.002 0.000 0.332 41 W C -2.631 173.353 176.519 -0.892 0.000 1.253 41 W CA -1.511 55.360 57.345 -0.790 0.000 1.180 41 W CB 0.720 29.945 29.460 -0.391 0.000 1.445 41 W HN 0.537 nan 8.180 nan 0.000 0.573 42 L N 2.162 123.149 121.223 -0.393 0.000 2.388 42 L HA 0.369 4.710 4.340 0.002 0.000 0.264 42 L C -1.199 175.694 176.870 0.038 0.000 0.998 42 L CA -2.122 52.487 54.840 -0.385 0.000 0.817 42 L CB 3.159 45.066 42.059 -0.254 0.000 1.338 42 L HN 0.091 nan 8.230 nan 0.000 0.414 43 P HA -0.147 nan 4.420 nan 0.000 0.220 43 P C 0.676 177.995 177.300 0.030 0.000 1.148 43 P CA 1.122 64.299 63.100 0.130 0.000 0.803 43 P CB 0.404 32.126 31.700 0.037 0.000 0.782 44 E N 0.374 120.572 120.200 -0.002 0.000 2.401 44 E HA -0.160 4.191 4.350 0.002 0.000 0.199 44 E C 1.987 178.584 176.600 -0.006 0.000 1.023 44 E CA 0.811 57.206 56.400 -0.007 0.000 0.859 44 E CB -0.694 29.003 29.700 -0.006 0.000 0.780 44 E HN 0.401 nan 8.360 nan 0.000 0.523 45 K N 0.351 120.753 120.400 0.004 0.000 2.288 45 K HA -0.050 4.271 4.320 0.002 0.000 0.201 45 K C -0.179 176.400 176.600 -0.035 0.000 1.048 45 K CA 0.520 56.802 56.287 -0.007 0.000 0.956 45 K CB 0.230 32.735 32.500 0.008 0.000 0.746 45 K HN 0.016 nan 8.250 nan 0.000 0.461 46 I N 2.848 123.390 120.570 -0.046 0.000 2.377 46 I HA 0.192 4.363 4.170 0.002 0.000 0.293 46 I C -2.230 173.852 176.117 -0.059 0.000 0.987 46 I CA -2.927 58.328 61.300 -0.076 0.000 1.185 46 I CB 1.664 39.587 38.000 -0.128 0.000 1.341 46 I HN 0.017 nan 8.210 nan 0.000 0.455 47 P HA 0.086 nan 4.420 nan 0.000 0.244 47 P C 0.710 177.986 177.300 -0.040 0.000 1.769 47 P CA 0.009 63.086 63.100 -0.039 0.000 1.102 47 P CB 0.498 32.178 31.700 -0.033 0.000 1.937 48 V N 2.442 122.331 119.914 -0.043 0.000 2.759 48 V HA -0.205 3.916 4.120 0.002 0.000 0.256 48 V C 2.688 178.764 176.094 -0.030 0.000 1.080 48 V CA 2.324 64.599 62.300 -0.042 0.000 1.101 48 V CB -1.147 30.644 31.823 -0.054 0.000 0.698 48 V HN 0.505 nan 8.190 nan 0.000 0.477 49 S N 0.891 116.577 115.700 -0.023 0.000 2.440 49 S HA -0.234 4.237 4.470 0.002 0.000 0.238 49 S C 1.605 176.205 174.600 -0.001 0.000 1.010 49 S CA 1.584 59.777 58.200 -0.012 0.000 0.972 49 S CB -0.624 62.572 63.200 -0.007 0.000 0.774 49 S HN 0.645 nan 8.310 nan 0.000 0.501 50 N N 1.772 120.470 118.700 -0.004 0.000 2.550 50 N HA 0.024 4.765 4.740 0.002 0.000 0.186 50 N C 0.316 175.837 175.510 0.019 0.000 1.110 50 N CA 0.807 53.859 53.050 0.004 0.000 0.912 50 N CB -0.277 38.207 38.487 -0.006 0.000 0.968 50 N HN 0.480 nan 8.380 nan 0.000 0.448 51 D N 0.240 120.654 120.400 0.023 0.000 2.349 51 D HA 0.152 4.793 4.640 0.002 0.000 0.215 51 D C 1.885 178.249 176.300 0.107 0.000 1.016 51 D CA -0.089 53.946 54.000 0.058 0.000 0.870 51 D CB 0.246 41.075 40.800 0.049 0.000 0.917 51 D HN 0.258 nan 8.370 nan 0.000 0.524 52 I N 0.709 121.327 120.570 0.080 0.000 2.208 52 I HA -0.295 3.876 4.170 0.002 0.000 0.245 52 I C 2.412 178.631 176.117 0.171 0.000 1.097 52 I CA 1.053 62.430 61.300 0.128 0.000 1.363 52 I CB -0.074 37.973 38.000 0.079 0.000 1.051 52 I HN -0.004 nan 8.210 nan 0.000 0.413 53 Q N 0.420 120.286 119.800 0.110 0.000 2.084 53 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 53 Q C 2.522 178.583 176.000 0.101 0.000 0.978 53 Q CA 2.214 58.070 55.803 0.089 0.000 0.844 53 Q CB -0.268 28.502 28.738 0.053 0.000 0.898 53 Q HN 0.639 nan 8.270 nan 0.000 0.426 54 S N -0.319 115.450 115.700 0.115 0.000 2.414 54 S HA -0.097 4.374 4.470 0.002 0.000 0.227 54 S C 1.601 176.304 174.600 0.172 0.000 1.022 54 S CA 0.232 58.498 58.200 0.110 0.000 0.958 54 S CB -0.719 62.535 63.200 0.090 0.000 0.797 54 S HN 0.556 nan 8.310 nan 0.000 0.493 55 W N 3.013 124.328 121.300 0.025 0.000 2.363 55 W HA -0.085 4.576 4.660 0.002 0.000 0.296 55 W C 0.900 177.430 176.519 0.019 0.000 1.212 55 W CA 1.239 58.603 57.345 0.031 0.000 1.260 55 W CB -0.485 29.003 29.460 0.047 0.000 1.131 55 W HN 0.301 nan 8.180 nan 0.000 0.530 56 N N 0.882 119.661 118.700 0.132 0.000 2.520 56 N HA -0.111 4.630 4.740 0.002 0.000 0.185 56 N C 1.114 176.585 175.510 -0.065 0.000 1.068 56 N CA 1.161 54.209 53.050 -0.004 0.000 0.911 56 N CB -0.364 38.164 38.487 0.068 0.000 0.961 56 N HN 0.313 nan 8.380 nan 0.000 0.446 57 K N -0.380 119.996 120.400 -0.039 0.000 2.387 57 K HA 0.243 4.564 4.320 0.002 0.000 0.198 57 K C 0.142 176.694 176.600 -0.080 0.000 1.022 57 K CA -0.047 56.213 56.287 -0.046 0.000 1.128 57 K CB 0.385 32.879 32.500 -0.009 0.000 0.853 57 K HN 0.103 nan 8.250 nan 0.000 0.523 58 M N 1.342 120.845 119.600 -0.163 0.000 2.277 58 M HA 0.076 4.557 4.480 0.002 0.000 0.350 58 M C 0.550 176.704 176.300 -0.243 0.000 1.180 58 M CA -0.482 54.701 55.300 -0.196 0.000 1.103 58 M CB 1.492 33.919 32.600 -0.288 0.000 1.577 58 M HN 0.053 nan 8.290 nan 0.000 0.459 59 T N -0.519 113.930 114.554 -0.175 0.000 2.802 59 T HA 0.195 4.546 4.350 0.002 0.000 0.305 59 T C -2.165 172.388 174.700 -0.244 0.000 1.053 59 T CA -1.326 60.670 62.100 -0.174 0.000 1.058 59 T CB 0.312 69.106 68.868 -0.125 0.000 0.988 59 T HN 0.403 nan 8.240 nan 0.000 0.539 60 P HA -0.064 nan 4.420 nan 0.000 0.218 60 P C 1.549 178.703 177.300 -0.244 0.000 1.149 60 P CA 0.935 63.898 63.100 -0.228 0.000 0.817 60 P CB 0.030 31.630 31.700 -0.167 0.000 0.785 61 Q N -0.369 119.293 119.800 -0.230 0.000 2.119 61 Q HA -0.133 4.208 4.340 0.002 0.000 0.201 61 Q C 2.018 177.825 176.000 -0.322 0.000 0.972 61 Q CA 1.416 57.058 55.803 -0.268 0.000 0.847 61 Q CB -0.755 27.832 28.738 -0.252 0.000 0.903 61 Q HN 0.403 nan 8.270 nan 0.000 0.433 62 E N 0.184 120.211 120.200 -0.287 0.000 2.106 62 E HA -0.182 4.169 4.350 0.002 0.000 0.192 62 E C 2.058 178.496 176.600 -0.269 0.000 0.984 62 E CA 0.887 57.131 56.400 -0.260 0.000 0.806 62 E CB -0.006 29.623 29.700 -0.119 0.000 0.750 62 E HN 0.430 nan 8.360 nan 0.000 0.458 63 Q N 0.306 119.878 119.800 -0.381 0.000 2.079 63 Q HA -0.152 4.189 4.340 0.002 0.000 0.200 63 Q C 2.327 178.206 176.000 -0.202 0.000 0.974 63 Q CA 0.800 56.328 55.803 -0.459 0.000 0.840 63 Q CB -0.095 28.189 28.738 -0.757 0.000 0.898 63 Q HN 0.180 nan 8.270 nan 0.000 0.430 64 L N 0.763 121.829 121.223 -0.262 0.000 2.046 64 L HA -0.142 4.199 4.340 0.002 0.000 0.208 64 L C 2.195 178.839 176.870 -0.377 0.000 1.077 64 L CA 2.014 56.682 54.840 -0.288 0.000 0.747 64 L CB -0.707 41.171 42.059 -0.302 0.000 0.896 64 L HN 0.125 nan 8.230 nan 0.000 0.432 65 A N -1.674 120.906 122.820 -0.400 0.000 1.902 65 A HA -0.207 4.114 4.320 0.002 0.000 0.217 65 A C 2.258 179.618 177.584 -0.373 0.000 1.181 65 A CA 2.299 54.048 52.037 -0.480 0.000 0.623 65 A CB -1.214 17.474 19.000 -0.520 0.000 0.818 65 A HN 0.511 nan 8.150 nan 0.000 0.443 66 T N 0.313 114.717 114.554 -0.251 0.000 2.708 66 T HA -0.164 4.187 4.350 0.002 0.000 0.266 66 T C 1.992 176.528 174.700 -0.273 0.000 1.037 66 T CA 1.708 63.620 62.100 -0.314 0.000 1.146 66 T CB -0.282 68.555 68.868 -0.050 0.000 0.865 66 T HN 0.320 nan 8.240 nan 0.000 0.435 67 M N 1.112 120.648 119.600 -0.107 0.000 2.086 67 M HA -0.018 4.463 4.480 0.002 0.000 0.261 67 M C 2.337 178.545 176.300 -0.154 0.000 1.067 67 M CA 1.586 56.828 55.300 -0.097 0.000 1.116 67 M CB -1.066 31.385 32.600 -0.247 0.000 1.348 67 M HN 0.234 nan 8.290 nan 0.000 0.407 68 R N -0.393 119.845 120.500 -0.438 0.000 2.066 68 R HA -0.065 4.276 4.340 0.002 0.000 0.232 68 R C 2.363 178.494 176.300 -0.280 0.000 1.131 68 R CA 1.180 56.823 56.100 -0.762 0.000 0.955 68 R CB -0.740 28.605 30.300 -1.591 0.000 0.851 68 R HN 0.182 nan 8.270 nan 0.000 0.432 69 V N 0.910 120.695 119.914 -0.214 0.000 2.287 69 V HA -0.255 3.866 4.120 0.002 0.000 0.248 69 V C 2.147 178.406 176.094 0.275 0.000 1.053 69 V CA 1.732 64.071 62.300 0.065 0.000 1.027 69 V CB -0.518 31.346 31.823 0.068 0.000 0.646 69 V HN 0.175 nan 8.190 nan 0.000 0.447 70 F N 0.744 120.726 119.950 0.054 0.000 2.234 70 F HA -0.110 4.418 4.527 0.002 0.000 0.299 70 F C 2.604 178.282 175.800 -0.204 0.000 1.087 70 F CA 1.607 59.519 58.000 -0.147 0.000 1.340 70 F CB -1.722 37.322 39.000 0.074 0.000 1.031 70 F HN 0.184 nan 8.300 nan 0.000 0.500 71 T N -0.698 114.027 114.554 0.284 0.000 2.904 71 T HA -0.058 4.293 4.350 0.002 0.000 0.267 71 T C 2.360 177.128 174.700 0.114 0.000 1.059 71 T CA 1.218 63.384 62.100 0.109 0.000 1.137 71 T CB -0.783 68.072 68.868 -0.021 0.000 0.879 71 T HN 0.363 nan 8.240 nan 0.000 0.467 72 G N 1.459 110.412 108.800 0.254 0.000 2.418 72 G HA2 -0.098 3.863 3.960 0.002 0.000 0.217 72 G HA3 -0.098 3.863 3.960 0.002 0.000 0.217 72 G C 1.468 176.414 174.900 0.077 0.000 1.158 72 G CA 0.363 45.607 45.100 0.239 0.000 0.771 72 G HN 0.428 nan 8.290 nan 0.000 0.545 73 L N 0.437 121.686 121.223 0.043 0.000 2.056 73 L HA -0.071 4.270 4.340 0.002 0.000 0.207 73 L C 3.176 180.137 176.870 0.153 0.000 1.078 73 L CA 1.454 56.349 54.840 0.093 0.000 0.749 73 L CB -0.852 41.201 42.059 -0.010 0.000 0.901 73 L HN 0.164 nan 8.230 nan 0.000 0.433 74 T N 0.520 115.042 114.554 -0.053 0.000 2.720 74 T HA -0.227 4.124 4.350 0.002 0.000 0.268 74 T C 1.837 176.674 174.700 0.228 0.000 1.037 74 T CA 1.542 63.750 62.100 0.180 0.000 1.144 74 T CB -0.294 68.683 68.868 0.182 0.000 0.864 74 T HN 0.139 nan 8.240 nan 0.000 0.444 75 L N 0.947 122.258 121.223 0.145 0.000 2.017 75 L HA 0.021 4.362 4.340 0.002 0.000 0.208 75 L C 2.158 179.097 176.870 0.115 0.000 1.073 75 L CA 1.610 56.524 54.840 0.123 0.000 0.745 75 L CB -0.699 41.393 42.059 0.054 0.000 0.894 75 L HN 0.254 nan 8.230 nan 0.000 0.432 76 L N -0.753 120.498 121.223 0.047 0.000 2.083 76 L HA -0.200 4.141 4.340 0.002 0.000 0.209 76 L C 2.207 179.270 176.870 0.322 0.000 1.083 76 L CA 1.354 56.160 54.840 -0.056 0.000 0.752 76 L CB -0.859 40.761 42.059 -0.733 0.000 0.899 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 D N -0.700 120.079 120.400 0.630 0.000 2.183 77 D HA -0.110 4.531 4.640 0.002 0.000 0.203 77 D C 2.132 178.622 176.300 0.316 0.000 0.969 77 D CA 1.354 55.707 54.000 0.588 0.000 0.842 77 D CB 0.082 41.180 40.800 0.497 0.000 0.957 77 D HN 0.292 nan 8.370 nan 0.000 0.484 78 T N 1.262 115.975 114.554 0.265 0.000 2.708 78 T HA -0.070 4.281 4.350 0.002 0.000 0.266 78 T C 2.253 177.053 174.700 0.167 0.000 1.037 78 T CA 0.547 62.763 62.100 0.193 0.000 1.146 78 T CB -0.044 68.936 68.868 0.187 0.000 0.865 78 T HN 0.148 nan 8.240 nan 0.000 0.435 79 I N 0.763 121.441 120.570 0.179 0.000 2.202 79 I HA -0.183 3.988 4.170 0.002 0.000 0.242 79 I C 2.831 179.056 176.117 0.181 0.000 1.091 79 I CA 1.235 62.642 61.300 0.179 0.000 1.368 79 I CB -0.323 37.791 38.000 0.191 0.000 1.058 79 I HN 0.187 nan 8.210 nan 0.000 0.410 80 Q N 1.089 121.027 119.800 0.231 0.000 2.124 80 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 80 Q C 2.038 178.081 176.000 0.072 0.000 0.977 80 Q CA 2.097 58.013 55.803 0.188 0.000 0.850 80 Q CB -0.537 28.410 28.738 0.349 0.000 0.901 80 Q HN 0.491 nan 8.270 nan 0.000 0.429 81 G N -1.223 107.634 108.800 0.096 0.000 2.396 81 G HA2 -0.196 3.765 3.960 0.002 0.000 0.214 81 G HA3 -0.196 3.765 3.960 0.002 0.000 0.214 81 G C 1.445 176.367 174.900 0.037 0.000 1.166 81 G CA 1.217 46.346 45.100 0.047 0.000 0.793 81 G HN 0.542 nan 8.290 nan 0.000 0.533 82 T N -2.454 112.132 114.554 0.053 0.000 3.067 82 T HA 0.225 4.576 4.350 0.002 0.000 0.257 82 T C 1.793 176.504 174.700 0.019 0.000 1.105 82 T CA 1.139 63.266 62.100 0.045 0.000 1.104 82 T CB 0.505 69.412 68.868 0.064 0.000 0.925 82 T HN 0.040 nan 8.240 nan 0.000 0.498 83 V N 0.162 120.074 119.914 -0.003 0.000 3.103 83 V HA 0.404 4.525 4.120 0.002 0.000 0.229 83 V C 2.806 178.732 176.094 -0.280 0.000 1.304 83 V CA 0.556 62.831 62.300 -0.041 0.000 1.298 83 V CB -0.601 31.274 31.823 0.087 0.000 1.093 83 V HN 0.475 nan 8.190 nan 0.000 0.489 84 G N 0.601 109.107 108.800 -0.489 0.000 2.484 84 G HA2 -0.161 3.800 3.960 0.002 0.000 0.215 84 G HA3 -0.161 3.800 3.960 0.002 0.000 0.215 84 G C 1.729 176.226 174.900 -0.673 0.000 1.219 84 G CA 1.324 45.686 45.100 -1.230 0.000 0.791 84 G HN 0.575 nan 8.290 nan 0.000 0.550 85 A N 0.596 123.217 122.820 -0.331 0.000 1.940 85 A HA -0.004 4.317 4.320 0.002 0.000 0.219 85 A C 2.348 179.787 177.584 -0.242 0.000 1.176 85 A CA 1.480 53.369 52.037 -0.247 0.000 0.631 85 A CB -0.305 18.643 19.000 -0.086 0.000 0.814 85 A HN 0.302 nan 8.150 nan 0.000 0.446 86 I N 1.040 121.508 120.570 -0.170 0.000 2.226 86 I HA -0.197 3.974 4.170 0.002 0.000 0.245 86 I C 2.747 178.789 176.117 -0.125 0.000 1.100 86 I CA 2.060 63.303 61.300 -0.096 0.000 1.374 86 I CB -1.561 36.406 38.000 -0.054 0.000 1.057 86 I HN 0.534 nan 8.210 nan 0.000 0.413 87 S N 0.701 116.282 115.700 -0.198 0.000 2.507 87 S HA -0.026 4.445 4.470 0.002 0.000 0.235 87 S C 1.836 176.345 174.600 -0.151 0.000 0.988 87 S CA 0.540 58.657 58.200 -0.137 0.000 0.944 87 S CB -0.648 62.479 63.200 -0.121 0.000 0.762 87 S HN 0.492 nan 8.310 nan 0.000 0.526 88 L N 0.329 121.374 121.223 -0.297 0.000 2.418 88 L HA 0.120 4.461 4.340 0.002 0.000 0.218 88 L C 2.187 178.933 176.870 -0.207 0.000 1.125 88 L CA 0.015 54.620 54.840 -0.393 0.000 0.835 88 L CB -0.547 40.930 42.059 -0.970 0.000 0.953 88 L HN 0.259 nan 8.230 nan 0.000 0.454 89 L N 0.880 122.062 121.223 -0.068 0.000 1.990 89 L HA -0.151 4.190 4.340 0.002 0.000 0.213 89 L C 0.186 177.124 176.870 0.113 0.000 1.072 89 L CA 2.430 57.358 54.840 0.146 0.000 0.755 89 L CB -2.548 39.581 42.059 0.118 0.000 0.889 89 L HN 0.223 nan 8.230 nan 0.000 0.432 90 P HA -0.106 nan 4.420 nan 0.000 0.221 90 P C 0.591 177.921 177.300 0.050 0.000 1.145 90 P CA 1.189 64.319 63.100 0.050 0.000 0.795 90 P CB 0.004 31.727 31.700 0.039 0.000 0.775 91 D N -1.214 119.218 120.400 0.053 0.000 2.363 91 D HA 0.160 4.801 4.640 0.002 0.000 0.214 91 D C 0.714 177.056 176.300 0.071 0.000 1.093 91 D CA -0.041 53.987 54.000 0.046 0.000 0.837 91 D CB -0.065 40.752 40.800 0.028 0.000 0.948 91 D HN 0.075 nan 8.370 nan 0.000 0.507 92 A N 1.300 124.193 122.820 0.122 0.000 2.498 92 A HA -0.011 4.310 4.320 0.002 0.000 0.239 92 A C 1.423 179.039 177.584 0.053 0.000 1.068 92 A CA 0.014 52.136 52.037 0.141 0.000 0.766 92 A CB 0.753 19.861 19.000 0.180 0.000 1.003 92 A HN -0.126 nan 8.150 nan 0.000 0.497 93 E N 0.472 120.693 120.200 0.035 0.000 2.106 93 E HA -0.055 4.296 4.350 0.002 0.000 0.192 93 E C 1.062 177.661 176.600 -0.002 0.000 0.984 93 E CA 1.751 58.153 56.400 0.004 0.000 0.806 93 E CB -0.171 29.525 29.700 -0.008 0.000 0.750 93 E HN 0.899 nan 8.360 nan 0.000 0.458 94 T N -3.629 110.924 114.554 -0.001 0.000 2.916 94 T HA 0.451 4.802 4.350 0.002 0.000 0.292 94 T C 1.026 175.648 174.700 -0.131 0.000 1.064 94 T CA -0.696 61.385 62.100 -0.032 0.000 1.011 94 T CB 1.396 70.302 68.868 0.064 0.000 1.152 94 T HN -0.209 nan 8.240 nan 0.000 0.510 95 M N 0.102 119.517 119.600 -0.307 0.000 2.319 95 M HA 0.010 4.491 4.480 0.002 0.000 0.265 95 M C 1.735 177.702 176.300 -0.556 0.000 1.068 95 M CA 1.405 56.455 55.300 -0.417 0.000 1.118 95 M CB -0.567 31.726 32.600 -0.512 0.000 1.395 95 M HN 0.789 nan 8.290 nan 0.000 0.435 96 H N -0.435 118.389 119.070 -0.411 0.000 2.423 96 H HA -0.110 4.447 4.556 0.002 0.000 0.297 96 H C 1.995 177.192 175.328 -0.218 0.000 1.075 96 H CA 1.464 57.167 56.048 -0.574 0.000 1.342 96 H CB -0.154 29.175 29.762 -0.723 0.000 1.395 96 H HN 0.463 nan 8.280 nan 0.000 0.530 97 E N 1.341 121.509 120.200 -0.052 0.000 2.106 97 E HA -0.200 4.151 4.350 0.002 0.000 0.192 97 E C 1.576 178.030 176.600 -0.244 0.000 0.984 97 E CA 1.034 57.389 56.400 -0.075 0.000 0.806 97 E CB 0.122 29.793 29.700 -0.049 0.000 0.750 97 E HN 0.612 nan 8.360 nan 0.000 0.458 98 E N 0.310 120.454 120.200 -0.092 0.000 2.051 98 E HA -0.206 4.145 4.350 0.002 0.000 0.192 98 E C 2.112 178.768 176.600 0.094 0.000 0.991 98 E CA 0.950 57.380 56.400 0.049 0.000 0.799 98 E CB -0.179 29.545 29.700 0.039 0.000 0.748 98 E HN 0.369 nan 8.360 nan 0.000 0.449 99 A N 1.098 123.958 122.820 0.067 0.000 1.908 99 A HA -0.169 4.152 4.320 0.002 0.000 0.218 99 A C 2.532 180.371 177.584 0.425 0.000 1.181 99 A CA 1.311 53.480 52.037 0.219 0.000 0.627 99 A CB -0.764 18.324 19.000 0.147 0.000 0.818 99 A HN 0.124 nan 8.150 nan 0.000 0.445 100 V N -1.195 118.915 119.914 0.327 0.000 2.343 100 V HA -0.282 3.839 4.120 0.002 0.000 0.247 100 V C 2.417 178.629 176.094 0.198 0.000 1.051 100 V CA 2.007 64.478 62.300 0.285 0.000 1.036 100 V CB -1.050 30.780 31.823 0.011 0.000 0.654 100 V HN 0.655 nan 8.190 nan 0.000 0.451 101 Y N 1.379 121.818 120.300 0.231 0.000 2.256 101 Y HA -0.223 4.328 4.550 0.002 0.000 0.288 101 Y C 2.935 178.903 175.900 0.114 0.000 1.155 101 Y CA 1.517 59.703 58.100 0.143 0.000 1.203 101 Y CB -1.627 36.904 38.460 0.118 0.000 0.980 101 Y HN 0.521 nan 8.280 nan 0.000 0.530 102 T N -2.013 112.722 114.554 0.301 0.000 2.867 102 T HA -0.194 4.157 4.350 0.002 0.000 0.268 102 T C 1.867 176.699 174.700 0.219 0.000 1.057 102 T CA 1.342 63.580 62.100 0.229 0.000 1.136 102 T CB -0.529 68.464 68.868 0.208 0.000 0.874 102 T HN 0.424 nan 8.240 nan 0.000 0.466 103 N N 1.444 120.281 118.700 0.229 0.000 2.142 103 N HA -0.055 4.686 4.740 0.002 0.000 0.186 103 N C 2.015 177.598 175.510 0.120 0.000 1.023 103 N CA 1.293 54.436 53.050 0.155 0.000 0.852 103 N CB -0.271 38.208 38.487 -0.014 0.000 0.998 103 N HN 0.503 nan 8.380 nan 0.000 0.424 104 I N 1.415 122.024 120.570 0.065 0.000 2.226 104 I HA -0.241 3.930 4.170 0.002 0.000 0.245 104 I C 2.628 178.707 176.117 -0.063 0.000 1.100 104 I CA 1.129 62.362 61.300 -0.111 0.000 1.374 104 I CB -0.469 37.397 38.000 -0.223 0.000 1.057 104 I HN 0.149 nan 8.210 nan 0.000 0.413 105 A N 1.014 123.857 122.820 0.039 0.000 1.883 105 A HA -0.287 4.034 4.320 0.002 0.000 0.217 105 A C 2.245 179.867 177.584 0.065 0.000 1.186 105 A CA 1.792 53.856 52.037 0.045 0.000 0.624 105 A CB -1.035 18.013 19.000 0.081 0.000 0.822 105 A HN 0.473 nan 8.150 nan 0.000 0.444 106 F N 0.268 120.198 119.950 -0.034 0.000 2.069 106 F HA -0.185 4.343 4.527 0.002 0.000 0.298 106 F C 2.137 177.873 175.800 -0.107 0.000 1.113 106 F CA 1.993 59.964 58.000 -0.048 0.000 1.214 106 F CB -0.391 38.590 39.000 -0.032 0.000 0.978 106 F HN 0.111 nan 8.300 nan 0.000 0.474 107 M N 0.434 119.727 119.600 -0.511 0.000 2.279 107 M HA -0.131 4.350 4.480 0.002 0.000 0.264 107 M C 1.951 177.760 176.300 -0.818 0.000 1.062 107 M CA 1.182 56.029 55.300 -0.756 0.000 1.099 107 M CB -1.267 31.098 32.600 -0.392 0.000 1.394 107 M HN 0.183 nan 8.290 nan 0.000 0.426 108 E N -0.046 119.863 120.200 -0.485 0.000 2.110 108 E HA -0.078 4.273 4.350 0.002 0.000 0.193 108 E C 2.151 178.638 176.600 -0.189 0.000 0.988 108 E CA 1.088 57.285 56.400 -0.339 0.000 0.804 108 E CB -0.390 29.281 29.700 -0.048 0.000 0.745 108 E HN 0.415 nan 8.360 nan 0.000 0.458 109 S N 0.709 116.301 115.700 -0.180 0.000 2.382 109 S HA -0.091 4.380 4.470 0.002 0.000 0.228 109 S C 2.272 176.756 174.600 -0.194 0.000 1.027 109 S CA 0.871 59.014 58.200 -0.095 0.000 0.991 109 S CB -0.166 63.031 63.200 -0.005 0.000 0.823 109 S HN 0.051 nan 8.310 nan 0.000 0.469 110 V N 1.828 121.464 119.914 -0.463 0.000 2.343 110 V HA -0.218 3.903 4.120 0.002 0.000 0.247 110 V C 2.045 177.926 176.094 -0.355 0.000 1.051 110 V CA 1.736 63.700 62.300 -0.560 0.000 1.036 110 V CB -0.872 30.349 31.823 -1.004 0.000 0.654 110 V HN 0.619 nan 8.190 nan 0.000 0.451 111 H N 0.037 118.891 119.070 -0.360 0.000 2.319 111 H HA -0.156 4.402 4.556 0.002 0.000 0.299 111 H C 2.353 177.623 175.328 -0.097 0.000 1.092 111 H CA 1.172 57.110 56.048 -0.185 0.000 1.302 111 H CB -0.077 29.649 29.762 -0.060 0.000 1.373 111 H HN 0.484 nan 8.280 nan 0.000 0.497 112 A N 1.260 124.190 122.820 0.183 0.000 1.930 112 A HA -0.182 4.139 4.320 0.002 0.000 0.217 112 A C 2.215 179.899 177.584 0.167 0.000 1.175 112 A CA 1.564 53.770 52.037 0.282 0.000 0.627 112 A CB -0.376 18.772 19.000 0.245 0.000 0.815 112 A HN 0.309 nan 8.150 nan 0.000 0.443 113 K N 0.465 120.884 120.400 0.031 0.000 2.148 113 K HA -0.136 4.185 4.320 0.002 0.000 0.204 113 K C 2.244 178.803 176.600 -0.069 0.000 1.050 113 K CA 1.568 57.854 56.287 -0.001 0.000 0.942 113 K CB -0.184 32.289 32.500 -0.045 0.000 0.724 113 K HN 0.605 nan 8.250 nan 0.000 0.446 114 S N -0.298 115.296 115.700 -0.175 0.000 2.400 114 S HA -0.193 4.278 4.470 0.002 0.000 0.232 114 S C 1.816 176.187 174.600 -0.381 0.000 1.025 114 S CA 0.949 58.994 58.200 -0.258 0.000 0.993 114 S CB -0.649 62.406 63.200 -0.242 0.000 0.808 114 S HN 0.365 nan 8.310 nan 0.000 0.478 115 Y N 2.138 122.300 120.300 -0.230 0.000 2.293 115 Y HA 0.069 4.620 4.550 0.002 0.000 0.291 115 Y C 3.116 178.671 175.900 -0.574 0.000 1.137 115 Y CA 0.818 58.623 58.100 -0.491 0.000 1.202 115 Y CB -0.875 37.304 38.460 -0.468 0.000 0.990 115 Y HN 0.273 nan 8.280 nan 0.000 0.537 116 S N -0.054 115.595 115.700 -0.084 0.000 2.402 116 S HA -0.166 4.305 4.470 0.002 0.000 0.229 116 S C 1.759 176.380 174.600 0.035 0.000 1.021 116 S CA 1.231 59.471 58.200 0.067 0.000 0.974 116 S CB -0.349 62.941 63.200 0.150 0.000 0.800 116 S HN 0.509 nan 8.310 nan 0.000 0.484 117 N N 1.555 120.233 118.700 -0.037 0.000 2.120 117 N HA 0.027 4.768 4.740 0.002 0.000 0.188 117 N C 1.551 177.042 175.510 -0.032 0.000 1.024 117 N CA 1.096 54.128 53.050 -0.030 0.000 0.852 117 N CB -0.339 38.113 38.487 -0.058 0.000 1.003 117 N HN 0.361 nan 8.380 nan 0.000 0.424 118 I N -0.210 120.306 120.570 -0.090 0.000 2.142 118 I HA -0.260 3.911 4.170 0.002 0.000 0.240 118 I C 1.460 177.614 176.117 0.062 0.000 1.078 118 I CA 0.963 62.230 61.300 -0.056 0.000 1.343 118 I CB -0.294 37.658 38.000 -0.080 0.000 1.046 118 I HN 0.027 nan 8.210 nan 0.000 0.405 119 F N 0.696 120.684 119.950 0.062 0.000 2.134 119 F HA -0.203 4.325 4.527 0.002 0.000 0.299 119 F C 2.577 178.376 175.800 -0.002 0.000 1.097 119 F CA 1.325 59.350 58.000 0.041 0.000 1.264 119 F CB -1.150 37.952 39.000 0.170 0.000 1.001 119 F HN 0.030 nan 8.300 nan 0.000 0.479 120 M N -0.843 118.892 119.600 0.225 0.000 2.279 120 M HA -0.172 4.309 4.480 0.002 0.000 0.264 120 M C 1.880 178.211 176.300 0.052 0.000 1.062 120 M CA 1.770 57.143 55.300 0.123 0.000 1.099 120 M CB -0.703 31.956 32.600 0.097 0.000 1.394 120 M HN 0.060 nan 8.290 nan 0.000 0.426 121 T N 0.376 114.940 114.554 0.017 0.000 2.894 121 T HA 0.060 4.411 4.350 0.002 0.000 0.258 121 T C 1.753 176.400 174.700 -0.089 0.000 1.043 121 T CA 0.941 63.023 62.100 -0.029 0.000 1.141 121 T CB 0.014 68.856 68.868 -0.043 0.000 0.873 121 T HN 0.312 nan 8.240 nan 0.000 0.449 122 L N -0.154 120.952 121.223 -0.195 0.000 2.388 122 L HA 0.450 4.791 4.340 0.002 0.000 0.209 122 L C 1.311 177.957 176.870 -0.373 0.000 1.061 122 L CA -0.157 54.397 54.840 -0.477 0.000 0.834 122 L CB -0.212 41.209 42.059 -1.063 0.000 1.029 122 L HN 0.102 nan 8.230 nan 0.000 0.473 123 A N 0.374 123.084 122.820 -0.183 0.000 2.279 123 A HA 0.524 4.845 4.320 0.002 0.000 0.303 123 A C 0.334 177.967 177.584 0.081 0.000 1.108 123 A CA -0.272 51.788 52.037 0.038 0.000 0.830 123 A CB 0.590 19.595 19.000 0.008 0.000 1.106 123 A HN 0.241 nan 8.150 nan 0.000 0.493 124 S N 0.150 115.917 115.700 0.112 0.000 2.617 124 S HA 0.279 4.750 4.470 0.002 0.000 0.269 124 S C 0.906 175.541 174.600 0.059 0.000 1.292 124 S CA 0.291 58.540 58.200 0.081 0.000 1.010 124 S CB 0.860 64.109 63.200 0.080 0.000 0.944 124 S HN 0.618 nan 8.310 nan 0.000 0.536 125 T N 2.765 117.350 114.554 0.052 0.000 2.833 125 T HA 0.012 4.363 4.350 0.002 0.000 0.269 125 T C -1.066 173.660 174.700 0.043 0.000 1.054 125 T CA 1.535 63.663 62.100 0.048 0.000 1.135 125 T CB -1.337 67.556 68.868 0.041 0.000 0.869 125 T HN 0.574 nan 8.240 nan 0.000 0.466 126 P HA -0.021 nan 4.420 nan 0.000 0.216 126 P C 1.708 179.025 177.300 0.029 0.000 1.153 126 P CA 0.994 64.114 63.100 0.034 0.000 0.848 126 P CB -0.015 31.701 31.700 0.028 0.000 0.787 127 Q N -0.783 119.030 119.800 0.022 0.000 2.084 127 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 127 Q C 2.132 178.101 176.000 -0.051 0.000 0.978 127 Q CA 1.296 57.094 55.803 -0.008 0.000 0.844 127 Q CB -0.585 28.166 28.738 0.021 0.000 0.898 127 Q HN 0.266 nan 8.270 nan 0.000 0.426 128 I N 1.040 121.590 120.570 -0.033 0.000 2.142 128 I HA -0.302 3.869 4.170 0.002 0.000 0.240 128 I C 1.817 178.043 176.117 0.181 0.000 1.078 128 I CA 0.874 62.175 61.300 0.001 0.000 1.343 128 I CB -0.386 37.669 38.000 0.092 0.000 1.046 128 I HN 0.222 nan 8.210 nan 0.000 0.405 129 N N 0.922 119.700 118.700 0.130 0.000 2.166 129 N HA -0.190 4.551 4.740 0.002 0.000 0.186 129 N C 1.692 177.304 175.510 0.169 0.000 1.019 129 N CA 1.341 54.484 53.050 0.155 0.000 0.856 129 N CB -0.335 38.203 38.487 0.085 0.000 0.993 129 N HN 0.500 nan 8.380 nan 0.000 0.426 130 E N 0.860 121.122 120.200 0.103 0.000 2.077 130 E HA -0.069 4.282 4.350 0.002 0.000 0.193 130 E C 1.979 178.656 176.600 0.127 0.000 0.989 130 E CA 1.069 57.524 56.400 0.092 0.000 0.800 130 E CB -0.084 29.636 29.700 0.033 0.000 0.746 130 E HN 0.356 nan 8.360 nan 0.000 0.452 131 A N 0.768 123.629 122.820 0.068 0.000 1.898 131 A HA -0.142 4.179 4.320 0.002 0.000 0.216 131 A C 1.888 179.557 177.584 0.140 0.000 1.181 131 A CA 1.046 53.102 52.037 0.031 0.000 0.620 131 A CB -0.701 18.166 19.000 -0.222 0.000 0.819 131 A HN 0.163 nan 8.150 nan 0.000 0.442 132 F N -0.297 119.746 119.950 0.154 0.000 2.186 132 F HA -0.079 4.449 4.527 0.002 0.000 0.299 132 F C 2.462 178.348 175.800 0.143 0.000 1.090 132 F CA 1.643 59.746 58.000 0.173 0.000 1.307 132 F CB -0.170 38.913 39.000 0.138 0.000 1.019 132 F HN 0.181 nan 8.300 nan 0.000 0.489 133 R N -0.323 120.346 120.500 0.282 0.000 2.073 133 R HA -0.258 4.083 4.340 0.002 0.000 0.234 133 R C 2.279 178.665 176.300 0.144 0.000 1.134 133 R CA 2.106 58.312 56.100 0.178 0.000 0.952 133 R CB -0.951 29.435 30.300 0.144 0.000 0.850 133 R HN 0.465 nan 8.270 nan 0.000 0.433 134 W N 1.735 123.046 121.300 0.018 0.000 2.338 134 W HA -0.251 4.410 4.660 0.001 0.000 0.304 134 W C 2.357 178.877 176.519 0.002 0.000 1.212 134 W CA 2.354 59.694 57.345 -0.009 0.000 1.264 134 W CB -0.473 28.960 29.460 -0.045 0.000 1.142 134 W HN 0.235 nan 8.180 nan 0.000 0.512 135 S N -0.126 115.523 115.700 -0.086 0.000 2.399 135 S HA -0.230 4.241 4.470 0.002 0.000 0.231 135 S C 1.558 175.977 174.600 -0.302 0.000 1.022 135 S CA 1.592 59.561 58.200 -0.385 0.000 0.983 135 S CB -0.681 62.507 63.200 -0.020 0.000 0.803 135 S HN 0.579 nan 8.310 nan 0.000 0.480 136 E N 0.796 120.918 120.200 -0.130 0.000 2.285 136 E HA 0.000 4.351 4.350 0.002 0.000 0.194 136 E C 1.698 178.217 176.600 -0.135 0.000 0.997 136 E CA 0.932 57.282 56.400 -0.083 0.000 0.845 136 E CB 0.010 29.713 29.700 0.005 0.000 0.782 136 E HN 0.732 nan 8.360 nan 0.000 0.491 137 E N 0.370 120.450 120.200 -0.201 0.000 2.473 137 E HA 0.039 4.390 4.350 0.002 0.000 0.204 137 E C 0.308 176.752 176.600 -0.261 0.000 0.994 137 E CA -0.263 56.030 56.400 -0.179 0.000 0.945 137 E CB 0.381 30.016 29.700 -0.109 0.000 0.990 137 E HN 0.026 nan 8.360 nan 0.000 0.493 138 N N 2.068 120.479 118.700 -0.482 0.000 2.431 138 N HA -0.051 4.690 4.740 0.002 0.000 0.265 138 N C 0.492 175.855 175.510 -0.244 0.000 1.184 138 N CA 0.338 53.110 53.050 -0.465 0.000 0.943 138 N CB 0.825 38.764 38.487 -0.914 0.000 1.080 138 N HN 0.149 nan 8.380 nan 0.000 0.477 139 E N 3.199 123.322 120.200 -0.129 0.000 2.118 139 E HA -0.221 4.130 4.350 0.002 0.000 0.195 139 E C 0.846 177.410 176.600 -0.060 0.000 0.992 139 E CA 1.484 57.837 56.400 -0.079 0.000 0.804 139 E CB 0.090 29.765 29.700 -0.042 0.000 0.741 139 E HN 0.698 nan 8.360 nan 0.000 0.458 140 N N 0.408 119.099 118.700 -0.015 0.000 2.216 140 N HA -0.114 4.627 4.740 0.002 0.000 0.183 140 N C 1.723 177.168 175.510 -0.109 0.000 1.017 140 N CA 0.348 53.399 53.050 0.001 0.000 0.861 140 N CB -0.012 38.562 38.487 0.145 0.000 0.986 140 N HN 0.008 nan 8.380 nan 0.000 0.428 141 L N 1.037 122.184 121.223 -0.128 0.000 2.027 141 L HA -0.081 4.260 4.340 0.002 0.000 0.206 141 L C 1.965 178.718 176.870 -0.194 0.000 1.074 141 L CA 1.686 56.377 54.840 -0.248 0.000 0.745 141 L CB -0.523 41.395 42.059 -0.234 0.000 0.898 141 L HN 0.130 nan 8.230 nan 0.000 0.433 142 Q N -0.324 119.377 119.800 -0.164 0.000 2.124 142 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 142 Q C 2.411 178.354 176.000 -0.095 0.000 0.977 142 Q CA 1.663 57.395 55.803 -0.120 0.000 0.850 142 Q CB -0.433 28.239 28.738 -0.110 0.000 0.901 142 Q HN 0.548 nan 8.270 nan 0.000 0.429 143 R N 1.366 121.812 120.500 -0.089 0.000 2.073 143 R HA -0.151 4.190 4.340 0.002 0.000 0.234 143 R C 2.327 178.582 176.300 -0.075 0.000 1.134 143 R CA 1.838 57.897 56.100 -0.068 0.000 0.952 143 R CB -0.056 30.216 30.300 -0.047 0.000 0.850 143 R HN 0.251 nan 8.270 nan 0.000 0.433 144 K N -0.329 120.007 120.400 -0.106 0.000 2.097 144 K HA -0.031 4.290 4.320 0.002 0.000 0.206 144 K C 1.959 178.497 176.600 -0.102 0.000 1.049 144 K CA 1.459 57.682 56.287 -0.107 0.000 0.933 144 K CB -0.285 32.110 32.500 -0.174 0.000 0.717 144 K HN 0.153 nan 8.250 nan 0.000 0.442 145 A N 2.017 124.771 122.820 -0.111 0.000 1.877 145 A HA -0.137 4.184 4.320 0.002 0.000 0.216 145 A C 1.989 179.535 177.584 -0.064 0.000 1.186 145 A CA 1.709 53.699 52.037 -0.079 0.000 0.620 145 A CB -0.387 18.575 19.000 -0.064 0.000 0.822 145 A HN 0.384 nan 8.150 nan 0.000 0.443 146 K N -0.527 119.834 120.400 -0.066 0.000 2.097 146 K HA 0.026 4.347 4.320 0.002 0.000 0.205 146 K C 1.785 178.327 176.600 -0.097 0.000 1.050 146 K CA 1.244 57.491 56.287 -0.068 0.000 0.938 146 K CB -0.311 32.153 32.500 -0.060 0.000 0.718 146 K HN 0.517 nan 8.250 nan 0.000 0.442 147 I N 1.136 121.657 120.570 -0.082 0.000 2.179 147 I HA -0.289 3.882 4.170 0.002 0.000 0.242 147 I C 2.127 178.198 176.117 -0.076 0.000 1.088 147 I CA 0.965 62.220 61.300 -0.076 0.000 1.357 147 I CB -0.220 37.781 38.000 0.002 0.000 1.051 147 I HN 0.112 nan 8.210 nan 0.000 0.409 148 I N 0.315 120.838 120.570 -0.078 0.000 2.179 148 I HA -0.289 3.882 4.170 0.002 0.000 0.242 148 I C 2.578 178.454 176.117 -0.402 0.000 1.088 148 I CA 1.890 63.076 61.300 -0.189 0.000 1.357 148 I CB -0.915 36.941 38.000 -0.239 0.000 1.051 148 I HN 0.284 nan 8.210 nan 0.000 0.409 149 M N 0.648 120.110 119.600 -0.229 0.000 2.267 149 M HA -0.189 4.292 4.480 0.002 0.000 0.263 149 M C 2.449 178.687 176.300 -0.103 0.000 1.063 149 M CA 1.916 57.160 55.300 -0.092 0.000 1.090 149 M CB -0.433 32.178 32.600 0.018 0.000 1.392 149 M HN 0.361 nan 8.290 nan 0.000 0.422 150 S N -0.031 115.542 115.700 -0.212 0.000 2.383 150 S HA -0.186 4.285 4.470 0.002 0.000 0.229 150 S C 1.679 176.080 174.600 -0.332 0.000 1.030 150 S CA 1.182 59.201 58.200 -0.300 0.000 1.002 150 S CB -0.730 62.195 63.200 -0.459 0.000 0.829 150 S HN 0.496 nan 8.310 nan 0.000 0.467 151 Y N 0.299 120.553 120.300 -0.077 0.000 2.286 151 Y HA 0.150 4.701 4.550 0.002 0.000 0.293 151 Y C 2.382 178.332 175.900 0.083 0.000 1.124 151 Y CA 0.571 58.660 58.100 -0.018 0.000 1.178 151 Y CB -0.913 37.526 38.460 -0.034 0.000 1.010 151 Y HN 0.204 nan 8.280 nan 0.000 0.536 152 Y N 0.074 120.469 120.300 0.157 0.000 2.256 152 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 152 Y C 1.763 177.696 175.900 0.056 0.000 1.155 152 Y CA 0.727 58.882 58.100 0.091 0.000 1.203 152 Y CB -0.869 37.632 38.460 0.068 0.000 0.980 152 Y HN 0.214 nan 8.280 nan 0.000 0.530 153 N N 0.059 118.873 118.700 0.189 0.000 2.398 153 N HA 0.058 4.799 4.740 0.002 0.000 0.188 153 N C 1.007 176.560 175.510 0.071 0.000 1.122 153 N CA 0.559 53.671 53.050 0.103 0.000 0.866 153 N CB 0.225 38.748 38.487 0.061 0.000 0.970 153 N HN 0.273 nan 8.380 nan 0.000 0.462 154 G N 0.893 109.747 108.800 0.090 0.000 2.532 154 G HA2 0.203 4.164 3.960 0.002 0.000 0.291 154 G HA3 0.203 4.164 3.960 0.002 0.000 0.291 154 G C 0.038 174.989 174.900 0.086 0.000 1.349 154 G CA -0.309 44.837 45.100 0.076 0.000 1.038 154 G HN 0.172 nan 8.290 nan 0.000 0.518 155 D N -1.984 118.461 120.400 0.075 0.000 2.479 155 D HA 0.101 4.742 4.640 0.002 0.000 0.218 155 D C -0.275 176.066 176.300 0.069 0.000 1.177 155 D CA -0.322 53.718 54.000 0.065 0.000 0.830 155 D CB 0.646 41.475 40.800 0.048 0.000 1.014 155 D HN 0.150 nan 8.370 nan 0.000 0.503 156 D N 1.005 121.457 120.400 0.088 0.000 2.373 156 D HA 0.167 4.808 4.640 0.002 0.000 0.227 156 D C -1.630 174.719 176.300 0.082 0.000 1.091 156 D CA -2.089 51.962 54.000 0.086 0.000 0.840 156 D CB 2.271 43.124 40.800 0.088 0.000 1.060 156 D HN -0.153 nan 8.370 nan 0.000 0.502 157 P HA -0.091 nan 4.420 nan 0.000 0.214 157 P C 1.774 179.091 177.300 0.028 0.000 1.163 157 P CA 0.832 63.953 63.100 0.034 0.000 0.883 157 P CB 0.378 32.082 31.700 0.007 0.000 0.788 158 L N -0.734 120.475 121.223 -0.023 0.000 2.083 158 L HA -0.161 4.180 4.340 0.002 0.000 0.209 158 L C 2.290 179.195 176.870 0.057 0.000 1.083 158 L CA 1.585 56.409 54.840 -0.026 0.000 0.752 158 L CB -0.792 41.015 42.059 -0.420 0.000 0.899 158 L HN -0.031 nan 8.230 nan 0.000 0.433 159 K N 0.278 120.690 120.400 0.019 0.000 2.209 159 K HA -0.165 4.156 4.320 0.002 0.000 0.204 159 K C 2.069 178.684 176.600 0.024 0.000 1.048 159 K CA 1.123 57.356 56.287 -0.090 0.000 0.940 159 K CB -0.037 32.293 32.500 -0.283 0.000 0.729 159 K HN 0.301 nan 8.250 nan 0.000 0.451 160 K N 0.925 121.398 120.400 0.121 0.000 2.097 160 K HA -0.105 4.216 4.320 0.002 0.000 0.205 160 K C 1.884 178.605 176.600 0.201 0.000 1.050 160 K CA 1.152 57.583 56.287 0.240 0.000 0.938 160 K CB 0.055 32.694 32.500 0.232 0.000 0.718 160 K HN 0.082 nan 8.250 nan 0.000 0.442 161 K N 0.489 120.951 120.400 0.103 0.000 2.155 161 K HA -0.041 4.280 4.320 0.002 0.000 0.203 161 K C 2.039 178.630 176.600 -0.015 0.000 1.052 161 K CA 0.768 57.098 56.287 0.072 0.000 0.948 161 K CB 0.085 32.648 32.500 0.104 0.000 0.728 161 K HN -0.072 nan 8.250 nan 0.000 0.448 162 V N 1.493 121.340 119.914 -0.110 0.000 2.307 162 V HA -0.228 3.893 4.120 0.002 0.000 0.245 162 V C 2.370 178.408 176.094 -0.093 0.000 1.045 162 V CA 2.011 64.178 62.300 -0.222 0.000 1.024 162 V CB -0.613 31.118 31.823 -0.153 0.000 0.651 162 V HN 0.323 nan 8.190 nan 0.000 0.449 163 A N -0.109 122.684 122.820 -0.044 0.000 1.883 163 A HA -0.235 4.086 4.320 0.002 0.000 0.217 163 A C 2.484 180.124 177.584 0.094 0.000 1.186 163 A CA 2.475 54.489 52.037 -0.038 0.000 0.624 163 A CB -0.786 18.157 19.000 -0.094 0.000 0.822 163 A HN 0.523 nan 8.150 nan 0.000 0.444 164 S N -0.478 115.367 115.700 0.241 0.000 2.368 164 S HA -0.122 4.349 4.470 0.002 0.000 0.225 164 S C 2.006 176.745 174.600 0.231 0.000 1.030 164 S CA 1.766 60.157 58.200 0.317 0.000 0.999 164 S CB -0.568 62.795 63.200 0.271 0.000 0.844 164 S HN 0.709 nan 8.310 nan 0.000 0.459 165 T N 2.843 117.482 114.554 0.142 0.000 2.821 165 T HA 0.107 4.458 4.350 0.002 0.000 0.267 165 T C 1.703 176.485 174.700 0.137 0.000 1.046 165 T CA 0.789 62.970 62.100 0.134 0.000 1.139 165 T CB -0.312 68.582 68.868 0.042 0.000 0.871 165 T HN 0.259 nan 8.240 nan 0.000 0.454 166 L N 0.451 121.725 121.223 0.085 0.000 2.156 166 L HA 0.088 4.429 4.340 0.002 0.000 0.208 166 L C 2.439 179.433 176.870 0.207 0.000 1.095 166 L CA 0.797 55.710 54.840 0.122 0.000 0.770 166 L CB -0.562 41.510 42.059 0.023 0.000 0.914 166 L HN 0.249 nan 8.230 nan 0.000 0.439 167 L N -0.106 121.220 121.223 0.171 0.000 2.046 167 L HA -0.211 4.130 4.340 0.002 0.000 0.208 167 L C 2.502 179.535 176.870 0.272 0.000 1.077 167 L CA 1.594 56.517 54.840 0.139 0.000 0.747 167 L CB -0.071 42.081 42.059 0.155 0.000 0.896 167 L HN 0.250 nan 8.230 nan 0.000 0.432 168 E N -0.704 119.738 120.200 0.403 0.000 2.051 168 E HA -0.125 4.226 4.350 0.002 0.000 0.189 168 E C 2.106 179.019 176.600 0.522 0.000 0.979 168 E CA 1.385 58.123 56.400 0.564 0.000 0.803 168 E CB 0.033 30.041 29.700 0.514 0.000 0.761 168 E HN 0.452 nan 8.360 nan 0.000 0.451 169 S N -0.125 115.794 115.700 0.365 0.000 2.478 169 S HA 0.011 4.482 4.470 0.002 0.000 0.222 169 S C 1.195 175.940 174.600 0.242 0.000 1.008 169 S CA 0.288 58.641 58.200 0.255 0.000 0.928 169 S CB 0.109 63.380 63.200 0.119 0.000 0.781 169 S HN 0.218 nan 8.310 nan 0.000 0.518 170 F N 1.507 121.517 119.950 0.100 0.000 2.536 170 F HA 0.392 4.920 4.527 0.002 0.000 0.278 170 F C 1.458 177.297 175.800 0.065 0.000 0.945 170 F CA 0.212 58.244 58.000 0.053 0.000 1.244 170 F CB -0.555 38.461 39.000 0.027 0.000 1.118 170 F HN -0.025 nan 8.300 nan 0.000 0.725 171 L N -0.599 120.498 121.223 -0.210 0.000 1.976 171 L HA -0.187 4.154 4.340 0.002 0.000 0.209 171 L C 2.455 179.162 176.870 -0.271 0.000 1.071 171 L CA 1.500 56.104 54.840 -0.392 0.000 0.746 171 L CB -0.971 40.916 42.059 -0.288 0.000 0.890 171 L HN 0.116 nan 8.230 nan 0.000 0.432 172 F N -0.549 119.327 119.950 -0.123 0.000 2.075 172 F HA -0.237 4.291 4.527 0.002 0.000 0.297 172 F C 2.545 177.945 175.800 -0.668 0.000 1.113 172 F CA 1.343 59.195 58.000 -0.246 0.000 1.218 172 F CB -0.911 38.047 39.000 -0.070 0.000 0.984 172 F HN -0.091 nan 8.300 nan 0.000 0.472 173 Y N -0.010 120.118 120.300 -0.288 0.000 2.207 173 Y HA -0.265 4.286 4.550 0.002 0.000 0.287 173 Y C 2.705 178.452 175.900 -0.254 0.000 1.156 173 Y CA 1.907 59.773 58.100 -0.390 0.000 1.182 173 Y CB -0.709 37.750 38.460 -0.002 0.000 0.979 173 Y HN -0.081 nan 8.280 nan 0.000 0.521 174 S N -0.827 114.827 115.700 -0.076 0.000 2.419 174 S HA -0.156 4.315 4.470 0.002 0.000 0.233 174 S C 2.139 176.920 174.600 0.302 0.000 1.016 174 S CA 1.013 59.246 58.200 0.056 0.000 0.974 174 S CB -0.669 62.428 63.200 -0.172 0.000 0.786 174 S HN 0.647 nan 8.310 nan 0.000 0.492 175 G N -0.148 108.708 108.800 0.094 0.000 2.744 175 G HA2 -0.006 3.955 3.960 0.002 0.000 0.211 175 G HA3 -0.006 3.955 3.960 0.002 0.000 0.211 175 G C 0.640 175.831 174.900 0.485 0.000 1.143 175 G CA -0.005 45.265 45.100 0.282 0.000 0.788 175 G HN 0.457 nan 8.290 nan 0.000 0.534 176 F N -0.607 119.638 119.950 0.492 0.000 2.802 176 F HA 0.197 4.725 4.527 0.002 0.000 0.300 176 F C 1.908 177.897 175.800 0.316 0.000 1.168 176 F CA -1.421 56.808 58.000 0.382 0.000 1.433 176 F CB -0.793 38.370 39.000 0.272 0.000 1.115 176 F HN 0.260 nan 8.300 nan 0.000 0.582 177 Y N 0.870 121.408 120.300 0.397 0.000 2.097 177 Y HA -0.257 4.294 4.550 0.002 0.000 0.282 177 Y C 2.402 178.381 175.900 0.132 0.000 1.152 177 Y CA 1.798 59.886 58.100 -0.021 0.000 1.136 177 Y CB -0.576 37.809 38.460 -0.125 0.000 0.975 177 Y HN 0.107 nan 8.280 nan 0.000 0.498 178 L N 0.947 122.523 121.223 0.588 0.000 2.012 178 L HA -0.134 4.207 4.340 0.002 0.000 0.210 178 L C -0.648 176.436 176.870 0.357 0.000 1.073 178 L CA 1.831 57.035 54.840 0.607 0.000 0.748 178 L CB -1.428 41.039 42.059 0.679 0.000 0.891 178 L HN 0.156 nan 8.230 nan 0.000 0.431 179 P HA -0.159 nan 4.420 nan 0.000 0.219 179 P C 1.711 179.064 177.300 0.088 0.000 1.150 179 P CA 1.478 64.754 63.100 0.295 0.000 0.814 179 P CB -0.115 31.851 31.700 0.443 0.000 0.787 180 M N -1.508 118.100 119.600 0.014 0.000 2.156 180 M HA -0.111 4.370 4.480 0.002 0.000 0.264 180 M C 2.392 178.559 176.300 -0.222 0.000 1.067 180 M CA 1.375 56.604 55.300 -0.118 0.000 1.131 180 M CB -1.928 30.582 32.600 -0.150 0.000 1.368 180 M HN -0.065 nan 8.290 nan 0.000 0.416 181 Y N 1.313 121.341 120.300 -0.455 0.000 2.145 181 Y HA -0.154 4.397 4.550 0.002 0.000 0.286 181 Y C 2.127 177.842 175.900 -0.308 0.000 1.145 181 Y CA 1.592 59.364 58.100 -0.547 0.000 1.148 181 Y CB -0.573 37.331 38.460 -0.926 0.000 0.981 181 Y HN 0.089 nan 8.280 nan 0.000 0.507 182 L N -0.982 120.041 121.223 -0.334 0.000 2.046 182 L HA -0.235 4.106 4.340 0.002 0.000 0.208 182 L C 2.824 179.554 176.870 -0.233 0.000 1.077 182 L CA 1.664 56.348 54.840 -0.259 0.000 0.747 182 L CB -0.898 41.186 42.059 0.042 0.000 0.896 182 L HN 0.216 nan 8.230 nan 0.000 0.432 183 S N -0.261 115.343 115.700 -0.159 0.000 2.383 183 S HA -0.213 4.258 4.470 0.002 0.000 0.229 183 S C 2.205 176.696 174.600 -0.182 0.000 1.030 183 S CA 1.732 59.853 58.200 -0.132 0.000 1.002 183 S CB -0.241 62.897 63.200 -0.105 0.000 0.829 183 S HN 0.622 nan 8.310 nan 0.000 0.467 184 S N 0.465 116.010 115.700 -0.259 0.000 2.474 184 S HA 0.086 4.557 4.470 0.002 0.000 0.235 184 S C 1.405 175.843 174.600 -0.270 0.000 0.997 184 S CA 0.265 58.314 58.200 -0.251 0.000 0.949 184 S CB -0.248 62.789 63.200 -0.272 0.000 0.766 184 S HN 0.392 nan 8.310 nan 0.000 0.517 185 R N 0.920 121.216 120.500 -0.341 0.000 2.466 185 R HA 0.517 4.858 4.340 0.002 0.000 0.279 185 R C 1.035 177.239 176.300 -0.161 0.000 0.976 185 R CA 0.351 56.285 56.100 -0.276 0.000 1.081 185 R CB -0.867 29.205 30.300 -0.381 0.000 1.215 185 R HN 0.560 nan 8.270 nan 0.000 0.546 186 A N 1.026 123.766 122.820 -0.134 0.000 2.860 186 A HA -0.262 4.059 4.320 0.002 0.000 0.267 186 A C -0.192 177.362 177.584 -0.050 0.000 1.421 186 A CA 1.330 53.319 52.037 -0.080 0.000 0.831 186 A CB -1.620 17.343 19.000 -0.062 0.000 1.041 186 A HN 0.323 nan 8.150 nan 0.000 0.623 187 K N -0.758 119.610 120.400 -0.053 0.000 2.259 187 K HA 0.722 5.043 4.320 0.002 0.000 0.252 187 K C 0.598 177.224 176.600 0.043 0.000 0.936 187 K CA -0.637 55.656 56.287 0.009 0.000 0.810 187 K CB 1.194 33.705 32.500 0.019 0.000 1.143 187 K HN 0.663 nan 8.250 nan 0.000 0.427 188 L N 2.058 123.337 121.223 0.094 0.000 3.660 188 L HA -0.291 4.050 4.340 0.002 0.000 0.440 188 L C 1.453 178.352 176.870 0.049 0.000 1.262 188 L CA 0.657 55.565 54.840 0.113 0.000 0.837 188 L CB -2.085 40.092 42.059 0.196 0.000 1.689 188 L HN 0.975 nan 8.230 nan 0.000 0.890 189 T N -4.913 109.648 114.554 0.011 0.000 2.867 189 T HA -0.152 4.199 4.350 0.002 0.000 0.268 189 T C 1.297 175.970 174.700 -0.046 0.000 1.057 189 T CA 1.646 63.730 62.100 -0.027 0.000 1.136 189 T CB -0.102 68.744 68.868 -0.038 0.000 0.874 189 T HN 0.566 nan 8.240 nan 0.000 0.466 190 N N 0.775 119.454 118.700 -0.036 0.000 2.250 190 N HA 0.027 4.768 4.740 0.002 0.000 0.181 190 N C 1.982 177.443 175.510 -0.083 0.000 1.017 190 N CA 1.335 54.347 53.050 -0.064 0.000 0.866 190 N CB -0.421 38.036 38.487 -0.050 0.000 0.985 190 N HN 0.311 nan 8.380 nan 0.000 0.429 191 T N 0.300 114.831 114.554 -0.037 0.000 2.746 191 T HA -0.117 4.234 4.350 0.002 0.000 0.267 191 T C 1.991 176.645 174.700 -0.078 0.000 1.039 191 T CA 1.270 63.351 62.100 -0.032 0.000 1.142 191 T CB -0.385 68.548 68.868 0.110 0.000 0.866 191 T HN 0.342 nan 8.240 nan 0.000 0.444 192 A N 1.627 124.417 122.820 -0.049 0.000 2.019 192 A HA -0.148 4.173 4.320 0.002 0.000 0.219 192 A C 2.064 179.529 177.584 -0.197 0.000 1.164 192 A CA 1.597 53.577 52.037 -0.095 0.000 0.644 192 A CB -0.480 18.477 19.000 -0.072 0.000 0.805 192 A HN 0.348 nan 8.150 nan 0.000 0.449 193 D N -0.097 120.183 120.400 -0.201 0.000 2.149 193 D HA -0.064 4.577 4.640 0.002 0.000 0.201 193 D C 1.842 177.901 176.300 -0.401 0.000 0.972 193 D CA 0.865 54.705 54.000 -0.267 0.000 0.835 193 D CB -0.230 40.439 40.800 -0.219 0.000 0.966 193 D HN 0.526 nan 8.370 nan 0.000 0.476 194 I N 0.904 121.239 120.570 -0.392 0.000 2.252 194 I HA -0.222 3.949 4.170 0.002 0.000 0.245 194 I C 2.152 177.885 176.117 -0.639 0.000 1.102 194 I CA 0.487 61.457 61.300 -0.551 0.000 1.385 194 I CB -0.026 37.733 38.000 -0.401 0.000 1.064 194 I HN -0.023 nan 8.210 nan 0.000 0.414 195 I N 0.835 121.108 120.570 -0.495 0.000 2.208 195 I HA -0.268 3.903 4.170 0.002 0.000 0.245 195 I C 2.591 178.309 176.117 -0.665 0.000 1.097 195 I CA 1.643 62.610 61.300 -0.555 0.000 1.363 195 I CB -1.254 36.523 38.000 -0.372 0.000 1.051 195 I HN 0.284 nan 8.210 nan 0.000 0.413 196 R N 0.269 120.450 120.500 -0.531 0.000 2.115 196 R HA -0.090 4.251 4.340 0.002 0.000 0.230 196 R C 2.341 178.314 176.300 -0.546 0.000 1.111 196 R CA 0.926 56.740 56.100 -0.477 0.000 0.976 196 R CB -0.269 29.825 30.300 -0.344 0.000 0.870 196 R HN 0.337 nan 8.270 nan 0.000 0.445 197 L N 0.294 121.069 121.223 -0.747 0.000 2.093 197 L HA -0.133 4.208 4.340 0.002 0.000 0.208 197 L C 2.278 178.706 176.870 -0.736 0.000 1.085 197 L CA 1.094 55.339 54.840 -0.991 0.000 0.755 197 L CB -0.253 40.619 42.059 -1.979 0.000 0.904 197 L HN 0.161 nan 8.230 nan 0.000 0.435 198 I N -0.301 119.833 120.570 -0.727 0.000 2.252 198 I HA -0.287 3.884 4.170 0.002 0.000 0.245 198 I C 2.376 178.181 176.117 -0.519 0.000 1.102 198 I CA 1.396 62.303 61.300 -0.654 0.000 1.385 198 I CB -0.156 37.409 38.000 -0.726 0.000 1.064 198 I HN 0.158 nan 8.210 nan 0.000 0.414 199 I N 0.478 120.685 120.570 -0.605 0.000 2.226 199 I HA -0.309 3.862 4.170 0.002 0.000 0.245 199 I C 2.750 178.757 176.117 -0.183 0.000 1.100 199 I CA 1.273 62.305 61.300 -0.447 0.000 1.374 199 I CB -0.401 37.298 38.000 -0.502 0.000 1.057 199 I HN 0.180 nan 8.210 nan 0.000 0.413 200 R N 0.780 121.153 120.500 -0.211 0.000 2.159 200 R HA -0.195 4.146 4.340 0.002 0.000 0.237 200 R C 1.582 177.845 176.300 -0.062 0.000 1.131 200 R CA 1.766 57.798 56.100 -0.114 0.000 0.982 200 R CB -0.080 30.127 30.300 -0.156 0.000 0.868 200 R HN 0.371 nan 8.270 nan 0.000 0.453 201 D N -0.261 120.087 120.400 -0.087 0.000 2.144 201 D HA -0.120 4.521 4.640 0.002 0.000 0.207 201 D C 1.691 177.746 176.300 -0.408 0.000 0.970 201 D CA 0.873 54.775 54.000 -0.163 0.000 0.853 201 D CB -0.242 40.574 40.800 0.027 0.000 1.007 201 D HN 0.160 nan 8.370 nan 0.000 0.469 202 E N 1.137 121.213 120.200 -0.208 0.000 2.118 202 E HA -0.157 4.194 4.350 0.002 0.000 0.195 202 E C 1.975 178.731 176.600 0.260 0.000 0.992 202 E CA 1.518 57.923 56.400 0.008 0.000 0.804 202 E CB -0.102 29.680 29.700 0.137 0.000 0.741 202 E HN 0.191 nan 8.360 nan 0.000 0.458 203 S N -1.030 114.838 115.700 0.281 0.000 2.368 203 S HA -0.134 4.337 4.470 0.002 0.000 0.225 203 S C 2.121 176.895 174.600 0.289 0.000 1.030 203 S CA 1.231 59.637 58.200 0.342 0.000 0.999 203 S CB -0.613 62.754 63.200 0.279 0.000 0.844 203 S HN 0.129 nan 8.310 nan 0.000 0.459 204 V N 2.322 122.365 119.914 0.215 0.000 2.427 204 V HA -0.152 3.969 4.120 0.002 0.000 0.248 204 V C 2.499 178.876 176.094 0.471 0.000 1.051 204 V CA 1.982 64.466 62.300 0.307 0.000 1.048 204 V CB -1.149 30.796 31.823 0.203 0.000 0.666 204 V HN 0.642 nan 8.190 nan 0.000 0.456 205 H N 0.152 119.417 119.070 0.326 0.000 2.321 205 H HA -0.117 4.440 4.556 0.002 0.000 0.300 205 H C 2.414 177.960 175.328 0.363 0.000 1.087 205 H CA 1.030 57.288 56.048 0.349 0.000 1.319 205 H CB -0.300 29.646 29.762 0.307 0.000 1.379 205 H HN 0.507 nan 8.280 nan 0.000 0.501 206 G N 0.131 109.216 108.800 0.474 0.000 2.418 206 G HA2 -0.327 3.634 3.960 0.002 0.000 0.217 206 G HA3 -0.327 3.634 3.960 0.002 0.000 0.217 206 G C 1.541 176.631 174.900 0.317 0.000 1.158 206 G CA 0.866 46.182 45.100 0.361 0.000 0.771 206 G HN 0.441 nan 8.290 nan 0.000 0.545 207 Y N 0.222 120.680 120.300 0.262 0.000 2.114 207 Y HA -0.176 4.375 4.550 0.002 0.000 0.284 207 Y C 2.454 178.542 175.900 0.315 0.000 1.143 207 Y CA 1.608 59.849 58.100 0.235 0.000 1.135 207 Y CB -0.668 37.910 38.460 0.196 0.000 0.980 207 Y HN 0.223 nan 8.280 nan 0.000 0.499 208 Y N 0.476 120.766 120.300 -0.016 0.000 2.145 208 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 208 Y C 2.241 178.206 175.900 0.108 0.000 1.145 208 Y CA 2.091 60.163 58.100 -0.046 0.000 1.148 208 Y CB -0.640 37.927 38.460 0.178 0.000 0.981 208 Y HN 0.197 nan 8.280 nan 0.000 0.507 209 I N -0.405 120.271 120.570 0.176 0.000 2.315 209 I HA -0.213 3.958 4.170 0.002 0.000 0.248 209 I C 2.609 178.752 176.117 0.044 0.000 1.117 209 I CA 1.273 62.631 61.300 0.097 0.000 1.404 209 I CB -0.925 37.201 38.000 0.210 0.000 1.071 209 I HN 0.348 nan 8.210 nan 0.000 0.419 210 G N 0.212 109.047 108.800 0.057 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 1.624 176.532 174.900 0.012 0.000 1.146 210 G CA 0.711 45.839 45.100 0.047 0.000 0.769 210 G HN 0.410 nan 8.290 nan 0.000 0.547 211 Y N 1.648 121.811 120.300 -0.228 0.000 2.128 211 Y HA -0.095 4.456 4.550 0.002 0.000 0.284 211 Y C 2.669 178.443 175.900 -0.211 0.000 1.154 211 Y CA 2.099 60.034 58.100 -0.276 0.000 1.149 211 Y CB 0.008 38.172 38.460 -0.493 0.000 0.976 211 Y HN -0.017 nan 8.280 nan 0.000 0.505 212 K N -0.353 119.876 120.400 -0.285 0.000 2.097 212 K HA -0.226 4.095 4.320 0.002 0.000 0.206 212 K C 2.025 178.491 176.600 -0.222 0.000 1.049 212 K CA 1.704 57.801 56.287 -0.317 0.000 0.933 212 K CB -1.109 31.270 32.500 -0.203 0.000 0.717 212 K HN 0.544 nan 8.250 nan 0.000 0.442 213 Y N 2.468 122.634 120.300 -0.223 0.000 2.145 213 Y HA -0.230 4.321 4.550 0.002 0.000 0.286 213 Y C 2.268 178.020 175.900 -0.246 0.000 1.145 213 Y CA 1.677 59.657 58.100 -0.200 0.000 1.148 213 Y CB -0.243 38.133 38.460 -0.139 0.000 0.981 213 Y HN 0.121 nan 8.280 nan 0.000 0.507 214 Q N -0.014 119.599 119.800 -0.313 0.000 2.096 214 Q HA -0.275 4.066 4.340 0.002 0.000 0.204 214 Q C 2.262 177.997 176.000 -0.443 0.000 0.982 214 Q CA 2.091 57.644 55.803 -0.417 0.000 0.850 214 Q CB -0.260 28.323 28.738 -0.259 0.000 0.901 214 Q HN 0.672 nan 8.270 nan 0.000 0.422 215 Q N -0.409 119.108 119.800 -0.472 0.000 2.061 215 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 215 Q C 2.220 178.022 176.000 -0.329 0.000 0.984 215 Q CA 1.370 56.931 55.803 -0.402 0.000 0.846 215 Q CB -0.360 28.113 28.738 -0.442 0.000 0.902 215 Q HN 0.497 nan 8.270 nan 0.000 0.421 216 G N 0.383 108.970 108.800 -0.356 0.000 2.402 216 G HA2 -0.217 3.744 3.960 0.002 0.000 0.216 216 G HA3 -0.217 3.744 3.960 0.002 0.000 0.216 216 G C 1.478 176.150 174.900 -0.379 0.000 1.162 216 G CA 0.719 45.627 45.100 -0.319 0.000 0.777 216 G HN 0.282 nan 8.290 nan 0.000 0.539 217 V N 0.333 119.905 119.914 -0.571 0.000 2.548 217 V HA 0.002 4.123 4.120 0.002 0.000 0.249 217 V C 2.613 178.537 176.094 -0.283 0.000 1.055 217 V CA 1.699 63.687 62.300 -0.521 0.000 1.065 217 V CB -0.236 31.106 31.823 -0.802 0.000 0.681 217 V HN 0.123 nan 8.190 nan 0.000 0.462 218 K N 0.350 120.588 120.400 -0.269 0.000 2.360 218 K HA -0.124 4.197 4.320 0.002 0.000 0.201 218 K C 1.870 178.399 176.600 -0.119 0.000 1.046 218 K CA 1.129 57.318 56.287 -0.164 0.000 0.945 218 K CB -0.277 32.125 32.500 -0.163 0.000 0.750 218 K HN 0.497 nan 8.250 nan 0.000 0.464 219 K N 0.119 120.438 120.400 -0.135 0.000 2.426 219 K HA 0.124 4.445 4.320 0.002 0.000 0.193 219 K C 0.742 177.302 176.600 -0.066 0.000 1.028 219 K CA 0.056 56.285 56.287 -0.095 0.000 1.047 219 K CB 0.199 32.637 32.500 -0.104 0.000 0.821 219 K HN 0.012 nan 8.250 nan 0.000 0.513 220 L N 0.727 121.912 121.223 -0.062 0.000 2.448 220 L HA 0.169 4.510 4.340 0.002 0.000 0.258 220 L C 0.834 177.705 176.870 0.001 0.000 1.104 220 L CA -0.859 53.970 54.840 -0.017 0.000 0.800 220 L CB 0.846 42.917 42.059 0.019 0.000 1.241 220 L HN 0.020 nan 8.230 nan 0.000 0.472 221 S N -1.153 114.557 115.700 0.017 0.000 2.584 221 S HA -0.024 4.447 4.470 0.002 0.000 0.270 221 S C 0.894 175.509 174.600 0.024 0.000 1.346 221 S CA -0.224 57.985 58.200 0.015 0.000 1.018 221 S CB 0.941 64.150 63.200 0.015 0.000 0.899 221 S HN 0.774 nan 8.310 nan 0.000 0.542 222 E N 1.646 121.856 120.200 0.017 0.000 2.097 222 E HA -0.243 4.108 4.350 0.002 0.000 0.196 222 E C 2.150 178.767 176.600 0.028 0.000 1.000 222 E CA 1.474 57.887 56.400 0.021 0.000 0.804 222 E CB -0.620 29.087 29.700 0.012 0.000 0.740 222 E HN 0.859 nan 8.360 nan 0.000 0.454 223 A N 1.026 123.858 122.820 0.020 0.000 1.877 223 A HA -0.221 4.100 4.320 0.002 0.000 0.216 223 A C 1.943 179.541 177.584 0.022 0.000 1.186 223 A CA 1.693 53.738 52.037 0.013 0.000 0.620 223 A CB -0.502 18.500 19.000 0.002 0.000 0.822 223 A HN 0.338 nan 8.150 nan 0.000 0.443 224 E N -0.433 119.793 120.200 0.043 0.000 2.150 224 E HA -0.192 4.159 4.350 0.002 0.000 0.193 224 E C 2.247 178.956 176.600 0.181 0.000 0.985 224 E CA 1.078 57.524 56.400 0.078 0.000 0.814 224 E CB -0.180 29.594 29.700 0.124 0.000 0.752 224 E HN 0.719 nan 8.360 nan 0.000 0.466 225 Q N 0.614 120.507 119.800 0.155 0.000 2.119 225 Q HA -0.171 4.170 4.340 0.002 0.000 0.201 225 Q C 1.929 178.040 176.000 0.186 0.000 0.972 225 Q CA 1.089 57.005 55.803 0.189 0.000 0.847 225 Q CB -0.016 28.785 28.738 0.105 0.000 0.903 225 Q HN 0.350 nan 8.270 nan 0.000 0.433 226 E N 0.860 121.119 120.200 0.099 0.000 2.072 226 E HA -0.188 4.163 4.350 0.002 0.000 0.191 226 E C 1.836 178.457 176.600 0.035 0.000 0.985 226 E CA 0.920 57.352 56.400 0.052 0.000 0.801 226 E CB 0.051 29.759 29.700 0.013 0.000 0.750 226 E HN 0.375 nan 8.360 nan 0.000 0.452 227 E N -0.067 120.137 120.200 0.006 0.000 2.077 227 E HA -0.182 4.169 4.350 0.002 0.000 0.193 227 E C 1.742 178.302 176.600 -0.066 0.000 0.989 227 E CA 0.944 57.299 56.400 -0.074 0.000 0.800 227 E CB -0.075 29.517 29.700 -0.179 0.000 0.746 227 E HN 0.290 nan 8.360 nan 0.000 0.452 228 Y N 1.105 121.481 120.300 0.127 0.000 2.242 228 Y HA -0.152 4.399 4.550 0.002 0.000 0.291 228 Y C 2.333 178.405 175.900 0.287 0.000 1.137 228 Y CA 1.202 59.444 58.100 0.237 0.000 1.181 228 Y CB -0.075 38.549 38.460 0.272 0.000 0.989 228 Y HN -0.098 nan 8.280 nan 0.000 0.527 229 K N 0.167 120.754 120.400 0.312 0.000 2.026 229 K HA -0.175 4.146 4.320 0.002 0.000 0.208 229 K C 2.286 178.875 176.600 -0.017 0.000 1.048 229 K CA 1.226 57.513 56.287 -0.001 0.000 0.929 229 K CB -0.288 32.129 32.500 -0.139 0.000 0.713 229 K HN 0.223 nan 8.250 nan 0.000 0.439 230 A N 0.565 123.379 122.820 -0.011 0.000 1.902 230 A HA -0.208 4.113 4.320 0.002 0.000 0.217 230 A C 2.082 179.648 177.584 -0.031 0.000 1.181 230 A CA 1.577 53.587 52.037 -0.045 0.000 0.623 230 A CB -0.984 17.992 19.000 -0.040 0.000 0.818 230 A HN 0.646 nan 8.150 nan 0.000 0.443 231 Y N 1.141 121.394 120.300 -0.078 0.000 2.128 231 Y HA -0.227 4.325 4.550 0.002 0.000 0.284 231 Y C 2.529 178.346 175.900 -0.138 0.000 1.154 231 Y CA 2.498 60.540 58.100 -0.095 0.000 1.149 231 Y CB -0.772 37.638 38.460 -0.083 0.000 0.976 231 Y HN 0.275 nan 8.280 nan 0.000 0.505 232 T N 0.836 115.241 114.554 -0.249 0.000 2.684 232 T HA -0.195 4.156 4.350 0.002 0.000 0.267 232 T C 1.510 175.845 174.700 -0.608 0.000 1.036 232 T CA 1.924 63.761 62.100 -0.438 0.000 1.148 232 T CB -0.648 68.138 68.868 -0.137 0.000 0.863 232 T HN 0.327 nan 8.240 nan 0.000 0.436 233 F N 1.628 121.217 119.950 -0.601 0.000 2.186 233 F HA -0.043 4.485 4.527 0.002 0.000 0.299 233 F C 2.321 177.366 175.800 -1.258 0.000 1.090 233 F CA 0.841 58.334 58.000 -0.846 0.000 1.307 233 F CB -0.469 38.096 39.000 -0.726 0.000 1.019 233 F HN 0.082 nan 8.300 nan 0.000 0.489 234 D N -0.075 119.899 120.400 -0.710 0.000 2.117 234 D HA -0.158 4.483 4.640 0.002 0.000 0.197 234 D C 2.267 178.311 176.300 -0.426 0.000 0.987 234 D CA 0.928 54.611 54.000 -0.528 0.000 0.829 234 D CB -0.561 40.093 40.800 -0.244 0.000 0.961 234 D HN 0.148 nan 8.370 nan 0.000 0.460 235 L N 0.218 121.113 121.223 -0.546 0.000 2.056 235 L HA -0.093 4.248 4.340 0.002 0.000 0.207 235 L C 2.112 178.796 176.870 -0.310 0.000 1.078 235 L CA 1.442 56.024 54.840 -0.430 0.000 0.749 235 L CB -0.602 41.052 42.059 -0.675 0.000 0.901 235 L HN -0.032 nan 8.230 nan 0.000 0.433 236 M N -1.481 117.852 119.600 -0.445 0.000 2.117 236 M HA -0.220 4.261 4.480 0.002 0.000 0.262 236 M C 2.014 178.256 176.300 -0.097 0.000 1.065 236 M CA 1.810 56.890 55.300 -0.367 0.000 1.114 236 M CB -0.671 31.590 32.600 -0.563 0.000 1.361 236 M HN 0.314 nan 8.290 nan 0.000 0.408 237 Y N 0.700 120.926 120.300 -0.123 0.000 2.128 237 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 237 Y C 2.324 178.267 175.900 0.071 0.000 1.154 237 Y CA 1.345 59.442 58.100 -0.005 0.000 1.149 237 Y CB -1.707 36.747 38.460 -0.010 0.000 0.976 237 Y HN 0.298 nan 8.280 nan 0.000 0.505 238 D N -0.206 120.296 120.400 0.171 0.000 2.117 238 D HA -0.125 4.516 4.640 0.002 0.000 0.197 238 D C 2.391 178.770 176.300 0.131 0.000 0.987 238 D CA 1.030 55.105 54.000 0.126 0.000 0.829 238 D CB -0.519 40.321 40.800 0.067 0.000 0.961 238 D HN 0.262 nan 8.370 nan 0.000 0.460 239 L N -0.394 120.901 121.223 0.119 0.000 2.093 239 L HA -0.169 4.172 4.340 0.002 0.000 0.208 239 L C 2.394 179.459 176.870 0.326 0.000 1.085 239 L CA 0.801 55.755 54.840 0.188 0.000 0.755 239 L CB -0.401 41.785 42.059 0.211 0.000 0.904 239 L HN 0.067 nan 8.230 nan 0.000 0.435 240 Y N 1.097 121.500 120.300 0.171 0.000 2.163 240 Y HA -0.300 4.251 4.550 0.001 0.000 0.288 240 Y C 2.681 178.712 175.900 0.220 0.000 1.136 240 Y CA 2.037 60.285 58.100 0.247 0.000 1.147 240 Y CB -0.158 38.402 38.460 0.167 0.000 0.987 240 Y HN 0.223 nan 8.280 nan 0.000 0.509 241 E N -0.094 120.230 120.200 0.207 0.000 2.058 241 E HA -0.333 4.017 4.350 0.002 0.000 0.194 241 E C 2.009 178.624 176.600 0.025 0.000 0.997 241 E CA 1.714 58.165 56.400 0.085 0.000 0.801 241 E CB -0.443 29.339 29.700 0.137 0.000 0.746 241 E HN 0.569 nan 8.360 nan 0.000 0.450 242 N N 0.266 119.005 118.700 0.064 0.000 2.142 242 N HA -0.207 4.534 4.740 0.002 0.000 0.186 242 N C 1.780 177.318 175.510 0.048 0.000 1.023 242 N CA 1.564 54.642 53.050 0.047 0.000 0.852 242 N CB -0.102 38.408 38.487 0.038 0.000 0.998 242 N HN 0.114 nan 8.380 nan 0.000 0.424 243 E N 0.014 120.246 120.200 0.054 0.000 2.153 243 E HA -0.067 4.284 4.350 0.002 0.000 0.194 243 E C 1.711 178.337 176.600 0.042 0.000 0.988 243 E CA 0.691 57.126 56.400 0.058 0.000 0.811 243 E CB -0.222 29.535 29.700 0.096 0.000 0.746 243 E HN 0.372 nan 8.360 nan 0.000 0.466 244 I N 0.815 121.319 120.570 -0.109 0.000 2.179 244 I HA -0.227 3.944 4.170 0.002 0.000 0.242 244 I C 2.384 178.499 176.117 -0.003 0.000 1.088 244 I CA 1.577 62.794 61.300 -0.137 0.000 1.357 244 I CB -1.032 36.822 38.000 -0.244 0.000 1.051 244 I HN 0.343 nan 8.210 nan 0.000 0.409 245 E N 0.090 120.308 120.200 0.030 0.000 2.072 245 E HA -0.284 4.067 4.350 0.002 0.000 0.191 245 E C 2.400 179.067 176.600 0.113 0.000 0.985 245 E CA 1.065 57.500 56.400 0.058 0.000 0.801 245 E CB -0.283 29.450 29.700 0.055 0.000 0.750 245 E HN 0.425 nan 8.360 nan 0.000 0.452 246 Y N 1.306 121.614 120.300 0.014 0.000 2.165 246 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 246 Y C 2.305 178.242 175.900 0.062 0.000 1.155 246 Y CA 2.251 60.378 58.100 0.045 0.000 1.164 246 Y CB -0.535 37.949 38.460 0.040 0.000 0.978 246 Y HN 0.020 nan 8.280 nan 0.000 0.513 247 T N 0.193 114.851 114.554 0.173 0.000 2.777 247 T HA -0.168 4.183 4.350 0.002 0.000 0.266 247 T C 1.610 176.382 174.700 0.119 0.000 1.040 247 T CA 1.708 63.921 62.100 0.189 0.000 1.141 247 T CB -0.225 68.755 68.868 0.187 0.000 0.868 247 T HN 0.446 nan 8.240 nan 0.000 0.444 248 E N 0.927 121.157 120.200 0.051 0.000 2.058 248 E HA -0.166 4.185 4.350 0.002 0.000 0.194 248 E C 1.998 178.573 176.600 -0.041 0.000 0.997 248 E CA 1.312 57.721 56.400 0.014 0.000 0.801 248 E CB -0.103 29.601 29.700 0.005 0.000 0.746 248 E HN 0.406 nan 8.360 nan 0.000 0.450 249 D N 0.212 120.570 120.400 -0.070 0.000 2.183 249 D HA -0.078 4.563 4.640 0.002 0.000 0.203 249 D C 1.883 178.040 176.300 -0.239 0.000 0.969 249 D CA 0.753 54.686 54.000 -0.111 0.000 0.842 249 D CB -0.006 40.766 40.800 -0.047 0.000 0.957 249 D HN 0.210 nan 8.370 nan 0.000 0.484 250 I N -0.653 119.682 120.570 -0.392 0.000 2.480 250 I HA -0.203 3.968 4.170 0.002 0.000 0.251 250 I C 1.267 176.952 176.117 -0.719 0.000 1.124 250 I CA 0.837 61.730 61.300 -0.680 0.000 1.444 250 I CB 0.120 37.496 38.000 -1.040 0.000 1.098 250 I HN -0.031 nan 8.210 nan 0.000 0.428 251 Y N -0.607 119.541 120.300 -0.253 0.000 2.444 251 Y HA 0.062 4.613 4.550 0.002 0.000 0.249 251 Y C 1.800 177.553 175.900 -0.245 0.000 1.134 251 Y CA -0.338 57.597 58.100 -0.274 0.000 1.261 251 Y CB -0.244 38.115 38.460 -0.167 0.000 1.143 251 Y HN 0.032 nan 8.280 nan 0.000 0.523 252 D N 0.780 121.144 120.400 -0.059 0.000 2.116 252 D HA -0.190 4.451 4.640 0.002 0.000 0.193 252 D C 1.445 177.683 176.300 -0.105 0.000 0.998 252 D CA 1.758 55.721 54.000 -0.062 0.000 0.836 252 D CB -0.133 40.632 40.800 -0.059 0.000 0.951 252 D HN 0.281 nan 8.370 nan 0.000 0.449 253 D N -0.186 120.120 120.400 -0.158 0.000 2.178 253 D HA -0.081 4.560 4.640 0.002 0.000 0.201 253 D C 2.188 178.364 176.300 -0.206 0.000 0.980 253 D CA 0.357 54.256 54.000 -0.169 0.000 0.842 253 D CB -0.155 40.529 40.800 -0.195 0.000 0.948 253 D HN 0.269 nan 8.370 nan 0.000 0.472 254 L N -0.588 120.439 121.223 -0.327 0.000 2.313 254 L HA 0.075 4.415 4.340 0.002 0.000 0.214 254 L C 1.624 178.350 176.870 -0.240 0.000 1.119 254 L CA 0.688 55.236 54.840 -0.488 0.000 0.809 254 L CB -0.178 41.159 42.059 -1.203 0.000 0.933 254 L HN 0.148 nan 8.230 nan 0.000 0.449 255 G N -1.571 107.171 108.800 -0.097 0.000 2.143 255 G HA2 -0.243 3.718 3.960 0.002 0.000 0.249 255 G HA3 -0.243 3.718 3.960 0.002 0.000 0.249 255 G C 0.189 175.216 174.900 0.212 0.000 0.981 255 G CA 0.140 45.277 45.100 0.062 0.000 0.665 255 G HN 0.333 nan 8.290 nan 0.000 0.528 256 W N 0.471 121.715 121.300 -0.093 0.000 3.211 256 W HA 0.292 4.953 4.660 0.001 0.000 0.292 256 W C 1.966 178.270 176.519 -0.359 0.000 1.268 256 W CA 0.526 57.721 57.345 -0.250 0.000 1.702 256 W CB -1.167 28.110 29.460 -0.305 0.000 1.092 256 W HN 0.201 nan 8.180 nan 0.000 0.643 257 T N 0.902 115.459 114.554 0.005 0.000 2.653 257 T HA -0.237 4.114 4.350 0.002 0.000 0.268 257 T C 1.587 176.218 174.700 -0.115 0.000 1.035 257 T CA 2.056 64.119 62.100 -0.062 0.000 1.154 257 T CB -0.059 68.814 68.868 0.008 0.000 0.862 257 T HN 0.051 nan 8.240 nan 0.000 0.441 258 E N 1.122 121.277 120.200 -0.076 0.000 2.110 258 E HA -0.118 4.233 4.350 0.002 0.000 0.193 258 E C 2.074 178.611 176.600 -0.104 0.000 0.988 258 E CA 1.003 57.362 56.400 -0.067 0.000 0.804 258 E CB -0.406 29.273 29.700 -0.035 0.000 0.745 258 E HN 0.507 nan 8.360 nan 0.000 0.458 259 D N 0.152 120.449 120.400 -0.171 0.000 2.149 259 D HA -0.082 4.559 4.640 0.002 0.000 0.201 259 D C 2.082 178.196 176.300 -0.310 0.000 0.972 259 D CA 0.535 54.417 54.000 -0.197 0.000 0.835 259 D CB -0.042 40.629 40.800 -0.216 0.000 0.966 259 D HN 0.008 nan 8.370 nan 0.000 0.476 260 V N 1.056 120.615 119.914 -0.592 0.000 2.515 260 V HA -0.181 3.940 4.120 0.002 0.000 0.250 260 V C 2.232 178.249 176.094 -0.127 0.000 1.058 260 V CA 1.311 63.248 62.300 -0.606 0.000 1.064 260 V CB -0.319 30.941 31.823 -0.938 0.000 0.675 260 V HN 0.170 nan 8.190 nan 0.000 0.461 261 K N 0.057 120.395 120.400 -0.102 0.000 2.097 261 K HA -0.119 4.202 4.320 0.002 0.000 0.205 261 K C 2.385 179.014 176.600 0.048 0.000 1.050 261 K CA 1.201 57.484 56.287 -0.007 0.000 0.938 261 K CB -0.228 32.258 32.500 -0.023 0.000 0.718 261 K HN 0.389 nan 8.250 nan 0.000 0.442 262 R N -0.076 120.448 120.500 0.041 0.000 2.105 262 R HA -0.136 4.205 4.340 0.002 0.000 0.239 262 R C 2.176 178.602 176.300 0.210 0.000 1.135 262 R CA 1.343 57.494 56.100 0.085 0.000 0.967 262 R CB -0.332 30.011 30.300 0.073 0.000 0.861 262 R HN 0.146 nan 8.270 nan 0.000 0.442 263 F N 1.462 121.447 119.950 0.058 0.000 2.186 263 F HA -0.088 4.440 4.527 0.001 0.000 0.299 263 F C 1.817 177.773 175.800 0.259 0.000 1.090 263 F CA 1.164 59.265 58.000 0.168 0.000 1.307 263 F CB -0.207 38.904 39.000 0.185 0.000 1.019 263 F HN -0.097 nan 8.300 nan 0.000 0.489 264 L N -0.269 121.095 121.223 0.236 0.000 2.012 264 L HA -0.244 4.097 4.340 0.002 0.000 0.210 264 L C 2.641 179.718 176.870 0.346 0.000 1.073 264 L CA 1.603 56.613 54.840 0.283 0.000 0.748 264 L CB -0.724 41.533 42.059 0.330 0.000 0.891 264 L HN 0.047 nan 8.230 nan 0.000 0.431 265 R N -1.159 119.413 120.500 0.121 0.000 2.092 265 R HA -0.200 4.141 4.340 0.002 0.000 0.231 265 R C 2.312 178.699 176.300 0.145 0.000 1.119 265 R CA 1.520 57.527 56.100 -0.156 0.000 0.970 265 R CB -0.518 29.419 30.300 -0.605 0.000 0.864 265 R HN 0.273 nan 8.270 nan 0.000 0.440 266 Y N 2.178 122.511 120.300 0.055 0.000 2.128 266 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 266 Y C 1.823 177.737 175.900 0.024 0.000 1.154 266 Y CA 1.639 59.780 58.100 0.068 0.000 1.149 266 Y CB -0.161 38.365 38.460 0.110 0.000 0.976 266 Y HN 0.019 nan 8.280 nan 0.000 0.505 267 N N 0.245 118.967 118.700 0.037 0.000 2.300 267 N HA -0.079 4.662 4.740 0.002 0.000 0.179 267 N C 1.984 177.564 175.510 0.117 0.000 1.016 267 N CA 1.124 54.152 53.050 -0.036 0.000 0.876 267 N CB -0.612 37.844 38.487 -0.052 0.000 0.979 267 N HN 0.501 nan 8.380 nan 0.000 0.432 268 A N 1.775 124.740 122.820 0.241 0.000 1.908 268 A HA -0.171 4.150 4.320 0.002 0.000 0.218 268 A C 2.056 179.612 177.584 -0.046 0.000 1.181 268 A CA 1.470 53.500 52.037 -0.010 0.000 0.627 268 A CB -0.493 18.494 19.000 -0.022 0.000 0.818 268 A HN 0.212 nan 8.150 nan 0.000 0.445 269 N N 0.101 118.813 118.700 0.019 0.000 2.120 269 N HA -0.112 4.628 4.740 0.002 0.000 0.188 269 N C 1.631 177.092 175.510 -0.083 0.000 1.024 269 N CA 1.430 54.465 53.050 -0.025 0.000 0.852 269 N CB -0.264 38.224 38.487 0.001 0.000 1.003 269 N HN 0.486 nan 8.380 nan 0.000 0.424 270 K N 0.752 121.061 120.400 -0.152 0.000 2.097 270 K HA 0.059 4.380 4.320 0.002 0.000 0.205 270 K C 1.975 178.526 176.600 -0.082 0.000 1.050 270 K CA 0.923 57.115 56.287 -0.158 0.000 0.938 270 K CB -0.224 32.111 32.500 -0.275 0.000 0.718 270 K HN 0.135 nan 8.250 nan 0.000 0.442 271 A N 1.895 124.681 122.820 -0.057 0.000 1.877 271 A HA -0.127 4.194 4.320 0.002 0.000 0.216 271 A C 2.296 179.849 177.584 -0.051 0.000 1.186 271 A CA 1.205 53.231 52.037 -0.019 0.000 0.620 271 A CB -0.707 18.311 19.000 0.030 0.000 0.822 271 A HN 0.148 nan 8.150 nan 0.000 0.443 272 L N -0.215 120.950 121.223 -0.096 0.000 2.046 272 L HA -0.229 4.112 4.340 0.002 0.000 0.208 272 L C 2.330 179.214 176.870 0.024 0.000 1.077 272 L CA 1.306 56.102 54.840 -0.073 0.000 0.747 272 L CB -0.716 41.249 42.059 -0.158 0.000 0.896 272 L HN 0.364 nan 8.230 nan 0.000 0.432 273 N N 0.178 118.885 118.700 0.012 0.000 2.104 273 N HA -0.183 4.558 4.740 0.002 0.000 0.190 273 N C 1.586 177.112 175.510 0.027 0.000 1.024 273 N CA 1.193 54.260 53.050 0.028 0.000 0.853 273 N CB -0.578 37.919 38.487 0.016 0.000 1.008 273 N HN 0.303 nan 8.380 nan 0.000 0.424 274 N N 0.657 119.376 118.700 0.031 0.000 2.289 274 N HA -0.046 4.695 4.740 0.002 0.000 0.184 274 N C 1.281 176.804 175.510 0.021 0.000 1.016 274 N CA 0.421 53.510 53.050 0.065 0.000 0.872 274 N CB -0.133 38.407 38.487 0.088 0.000 0.973 274 N HN 0.333 nan 8.380 nan 0.000 0.433 275 L N -0.959 120.243 121.223 -0.037 0.000 2.592 275 L HA 0.215 4.556 4.340 0.002 0.000 0.227 275 L C 1.157 177.860 176.870 -0.278 0.000 1.127 275 L CA 0.151 54.937 54.840 -0.090 0.000 0.884 275 L CB -0.084 41.877 42.059 -0.162 0.000 1.065 275 L HN 0.170 nan 8.230 nan 0.000 0.457 276 G N -1.305 107.366 108.800 -0.216 0.000 2.157 276 G HA2 -0.287 3.674 3.960 0.002 0.000 0.239 276 G HA3 -0.287 3.674 3.960 0.002 0.000 0.239 276 G C -0.156 174.590 174.900 -0.256 0.000 0.982 276 G CA -0.369 44.581 45.100 -0.250 0.000 0.650 276 G HN 0.203 nan 8.290 nan 0.000 0.527 277 Y N 1.307 121.678 120.300 0.117 0.000 2.496 277 Y HA 0.577 5.128 4.550 0.002 0.000 0.331 277 Y C 0.866 176.841 175.900 0.126 0.000 1.140 277 Y CA -1.512 56.682 58.100 0.157 0.000 1.166 277 Y CB 0.658 39.278 38.460 0.266 0.000 1.249 277 Y HN 0.299 nan 8.280 nan 0.000 0.479 278 E N 0.741 121.148 120.200 0.345 0.000 2.408 278 E HA 0.264 4.615 4.350 0.002 0.000 0.259 278 E C 0.297 177.026 176.600 0.215 0.000 1.110 278 E CA -0.195 56.329 56.400 0.207 0.000 0.929 278 E CB 0.677 30.465 29.700 0.147 0.000 0.971 278 E HN 0.762 nan 8.360 nan 0.000 0.438 279 G N 0.398 109.267 108.800 0.114 0.000 2.651 279 G HA2 0.214 4.175 3.960 0.002 0.000 0.260 279 G HA3 0.214 4.175 3.960 0.002 0.000 0.260 279 G C 0.240 175.172 174.900 0.054 0.000 1.216 279 G CA -0.294 44.844 45.100 0.063 0.000 0.913 279 G HN 0.493 nan 8.290 nan 0.000 0.535 280 L N -1.179 119.996 121.223 -0.080 0.000 2.388 280 L HA 0.506 4.847 4.340 0.002 0.000 0.209 280 L C 0.116 176.680 176.870 -0.510 0.000 1.061 280 L CA 0.305 54.968 54.840 -0.296 0.000 0.834 280 L CB -0.099 41.604 42.059 -0.593 0.000 1.029 280 L HN 0.339 nan 8.230 nan 0.000 0.473 281 F N 2.056 121.990 119.950 -0.026 0.000 2.443 281 F HA 0.530 5.057 4.527 0.001 0.000 0.335 281 F C -1.849 173.960 175.800 0.014 0.000 1.104 281 F CA -2.781 55.206 58.000 -0.022 0.000 1.013 281 F CB 0.181 39.160 39.000 -0.034 0.000 1.136 281 F HN -0.072 nan 8.300 nan 0.000 0.470 282 P HA 0.034 nan 4.420 nan 0.000 0.269 282 P C 0.467 177.858 177.300 0.152 0.000 1.209 282 P CA -0.010 63.167 63.100 0.128 0.000 0.776 282 P CB 0.810 32.569 31.700 0.099 0.000 0.876 283 T N 0.916 115.544 114.554 0.124 0.000 2.737 283 T HA -0.197 4.154 4.350 0.002 0.000 0.269 283 T C 1.108 175.885 174.700 0.128 0.000 1.040 283 T CA 2.158 64.338 62.100 0.134 0.000 1.142 283 T CB -0.868 68.067 68.868 0.111 0.000 0.861 283 T HN 0.640 nan 8.240 nan 0.000 0.456 284 D N 1.313 121.776 120.400 0.103 0.000 2.392 284 D HA -0.091 4.550 4.640 0.002 0.000 0.228 284 D C 1.322 177.675 176.300 0.089 0.000 1.003 284 D CA 0.623 54.675 54.000 0.087 0.000 0.917 284 D CB -0.407 40.434 40.800 0.068 0.000 0.890 284 D HN 0.433 nan 8.370 nan 0.000 0.532 285 E N -0.828 119.439 120.200 0.111 0.000 2.481 285 E HA 0.053 4.404 4.350 0.002 0.000 0.198 285 E C 0.451 177.102 176.600 0.086 0.000 1.027 285 E CA 0.378 56.833 56.400 0.092 0.000 0.900 285 E CB 0.495 30.265 29.700 0.116 0.000 0.993 285 E HN 0.410 nan 8.360 nan 0.000 0.482 286 T N -1.881 112.755 114.554 0.137 0.000 3.296 286 T HA 0.213 4.564 4.350 0.002 0.000 0.285 286 T C 0.215 175.022 174.700 0.179 0.000 1.014 286 T CA -0.557 61.662 62.100 0.198 0.000 0.920 286 T CB 0.085 69.143 68.868 0.316 0.000 1.143 286 T HN -0.170 nan 8.240 nan 0.000 0.522 287 K N 1.622 122.086 120.400 0.105 0.000 2.451 287 K HA 0.356 4.677 4.320 0.002 0.000 0.280 287 K C -0.891 175.719 176.600 0.017 0.000 1.020 287 K CA -0.038 56.284 56.287 0.059 0.000 1.008 287 K CB 0.420 32.945 32.500 0.042 0.000 0.917 287 K HN 0.180 nan 8.250 nan 0.000 0.478 288 V N 2.919 122.803 119.914 -0.049 0.000 2.735 288 V HA 0.127 4.248 4.120 0.002 0.000 0.310 288 V C -0.126 175.913 176.094 -0.091 0.000 1.061 288 V CA -0.986 61.257 62.300 -0.096 0.000 0.913 288 V CB 1.725 33.406 31.823 -0.238 0.000 1.005 288 V HN 0.919 nan 8.190 nan 0.000 0.428 289 S N 5.851 121.493 115.700 -0.097 0.000 2.558 289 S HA 0.101 4.572 4.470 0.002 0.000 0.293 289 S C -0.795 173.752 174.600 -0.088 0.000 1.292 289 S CA -0.324 57.825 58.200 -0.086 0.000 1.063 289 S CB 0.816 63.955 63.200 -0.101 0.000 0.831 289 S HN 0.704 nan 8.310 nan 0.000 0.499 290 P HA -0.033 nan 4.420 nan 0.000 0.220 290 P C 1.088 178.351 177.300 -0.061 0.000 1.148 290 P CA 1.344 64.415 63.100 -0.048 0.000 0.803 290 P CB -0.159 31.523 31.700 -0.030 0.000 0.782 291 A N -0.528 122.248 122.820 -0.075 0.000 2.066 291 A HA -0.034 4.287 4.320 0.002 0.000 0.218 291 A C 2.271 179.782 177.584 -0.120 0.000 1.157 291 A CA 0.802 52.786 52.037 -0.089 0.000 0.670 291 A CB -1.223 17.721 19.000 -0.093 0.000 0.804 291 A HN 0.138 nan 8.150 nan 0.000 0.453 292 I N -0.845 119.634 120.570 -0.151 0.000 2.400 292 I HA -0.115 4.056 4.170 0.002 0.000 0.248 292 I C 2.212 178.250 176.117 -0.132 0.000 1.109 292 I CA 0.598 61.771 61.300 -0.212 0.000 1.425 292 I CB -0.191 37.587 38.000 -0.369 0.000 1.094 292 I HN 0.242 nan 8.210 nan 0.000 0.425 293 L N 0.594 121.759 121.223 -0.097 0.000 2.079 293 L HA -0.221 4.120 4.340 0.002 0.000 0.210 293 L C 2.812 179.685 176.870 0.005 0.000 1.081 293 L CA 1.784 56.611 54.840 -0.021 0.000 0.752 293 L CB -0.537 41.508 42.059 -0.023 0.000 0.896 293 L HN 0.391 nan 8.230 nan 0.000 0.433 294 S N -0.948 114.736 115.700 -0.027 0.000 2.357 294 S HA -0.143 4.328 4.470 0.002 0.000 0.221 294 S C 1.994 176.575 174.600 -0.032 0.000 1.031 294 S CA 0.933 59.120 58.200 -0.021 0.000 0.982 294 S CB -0.566 62.614 63.200 -0.034 0.000 0.853 294 S HN 0.484 nan 8.310 nan 0.000 0.458 295 S N 0.872 116.538 115.700 -0.058 0.000 2.607 295 S HA 0.192 4.663 4.470 0.002 0.000 0.224 295 S C 1.372 175.935 174.600 -0.062 0.000 0.969 295 S CA 0.241 58.397 58.200 -0.073 0.000 0.927 295 S CB -0.309 62.831 63.200 -0.100 0.000 0.772 295 S HN 0.363 nan 8.310 nan 0.000 0.533 296 L N 1.801 123.015 121.223 -0.014 0.000 2.208 296 L HA 0.362 4.703 4.340 0.002 0.000 0.196 296 L C 0.761 177.678 176.870 0.079 0.000 1.130 296 L CA 1.301 56.173 54.840 0.053 0.000 0.791 296 L CB -1.296 40.855 42.059 0.153 0.000 0.969 296 L HN 0.382 nan 8.230 nan 0.000 0.468 297 S N 0.000 115.771 115.700 0.119 0.000 2.498 297 S HA 0.000 4.471 4.470 0.002 0.000 0.327 297 S CA 0.000 58.270 58.200 0.117 0.000 1.107 297 S CB 0.000 63.226 63.200 0.043 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517