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 1td9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MADLFSTVQE KVAGKDVKIV FPEGLDERIL EAVSKLAGNK VLNPIVIGNE DATA SEQUENCE NEIQAKAKEL NLTLGGVKIY DPHTYEGMED LVQAFVERRK GKATEEQARK DATA SEQUENCE ALLDENYFGT MLVYKGLADG LVSGAAHSTA DTVRPALQII KTKEGVKKTS DATA SEQUENCE GVFIMARGEE QYVFADCAIN IAPDSQDLAE IAIESANTAK MFDIEPRVAM DATA SEQUENCE LSFSTKGSAK SDETEKVADA VKIAKEKAPE LTLDGEFQFD AAFVPSVAEK DATA SEQUENCE KAPDSEIKGD ANVFVFPSLE AGNIGYKIAQ RLGNFEAVGP ILQGLNMPVN DATA SEQUENCE DLSRGCNAED VYNLALITAA QAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.176 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 A N 1.175 123.983 122.820 -0.021 0.000 1.940 2 A HA -0.145 4.175 4.320 0.000 0.000 0.219 2 A C 1.350 178.996 177.584 0.104 0.000 1.176 2 A CA 2.412 54.516 52.037 0.112 0.000 0.631 2 A CB -1.183 17.875 19.000 0.096 0.000 0.814 2 A HN 0.785 nan 8.150 nan 0.000 0.446 3 D N -0.624 119.797 120.400 0.034 0.000 2.347 3 D HA -0.021 4.619 4.640 0.000 0.000 0.215 3 D C 1.389 177.709 176.300 0.034 0.000 0.976 3 D CA 0.417 54.442 54.000 0.042 0.000 0.884 3 D CB -0.364 40.448 40.800 0.019 0.000 0.915 3 D HN 0.341 nan 8.370 nan 0.000 0.526 4 L N -0.999 120.204 121.223 -0.032 0.000 2.240 4 L HA 0.206 4.546 4.340 0.000 0.000 0.211 4 L C 1.614 178.498 176.870 0.024 0.000 1.106 4 L CA 1.264 56.075 54.840 -0.047 0.000 0.793 4 L CB -0.466 41.484 42.059 -0.182 0.000 0.927 4 L HN -0.007 nan 8.230 nan 0.000 0.446 5 F N -1.334 118.685 119.950 0.115 0.000 2.335 5 F HA -0.076 4.451 4.527 0.000 0.000 0.296 5 F C 2.357 178.200 175.800 0.072 0.000 1.091 5 F CA 0.659 58.724 58.000 0.107 0.000 1.399 5 F CB -0.078 38.992 39.000 0.115 0.000 1.067 5 F HN -0.028 nan 8.300 nan 0.000 0.520 6 S N -0.514 115.335 115.700 0.248 0.000 2.419 6 S HA -0.153 4.317 4.470 0.000 0.000 0.233 6 S C 1.900 176.562 174.600 0.103 0.000 1.016 6 S CA 1.642 59.932 58.200 0.150 0.000 0.974 6 S CB -0.491 62.772 63.200 0.105 0.000 0.786 6 S HN 0.340 nan 8.310 nan 0.000 0.492 7 T N 1.765 116.376 114.554 0.095 0.000 2.857 7 T HA 0.013 4.363 4.350 0.000 0.000 0.266 7 T C 1.933 176.647 174.700 0.024 0.000 1.048 7 T CA 0.911 63.042 62.100 0.051 0.000 1.139 7 T CB -0.239 68.657 68.868 0.048 0.000 0.874 7 T HN 0.233 nan 8.240 nan 0.000 0.455 8 V N 1.375 121.313 119.914 0.041 0.000 2.346 8 V HA -0.125 3.995 4.120 0.000 0.000 0.244 8 V C 2.613 178.711 176.094 0.006 0.000 1.037 8 V CA 1.463 63.749 62.300 -0.023 0.000 1.029 8 V CB -0.668 31.152 31.823 -0.005 0.000 0.663 8 V HN 0.416 nan 8.190 nan 0.000 0.454 9 Q N 0.063 119.901 119.800 0.064 0.000 2.234 9 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 9 Q C 2.174 178.191 176.000 0.028 0.000 0.980 9 Q CA 2.034 57.867 55.803 0.050 0.000 0.869 9 Q CB -0.027 28.773 28.738 0.104 0.000 0.912 9 Q HN 0.733 nan 8.270 nan 0.000 0.436 10 E N 0.998 121.216 120.200 0.029 0.000 2.023 10 E HA -0.225 4.125 4.350 0.000 0.000 0.196 10 E C 1.557 178.157 176.600 -0.001 0.000 1.003 10 E CA 2.129 58.539 56.400 0.017 0.000 0.809 10 E CB -0.073 29.637 29.700 0.017 0.000 0.755 10 E HN 0.324 nan 8.360 nan 0.000 0.449 11 K N -0.082 120.309 120.400 -0.015 0.000 2.063 11 K HA -0.112 4.208 4.320 0.000 0.000 0.208 11 K C 2.270 178.851 176.600 -0.031 0.000 1.048 11 K CA 1.565 57.835 56.287 -0.028 0.000 0.928 11 K CB -0.261 32.209 32.500 -0.050 0.000 0.713 11 K HN 0.058 nan 8.250 nan 0.000 0.442 12 V N 1.909 121.803 119.914 -0.034 0.000 2.239 12 V HA -0.085 4.035 4.120 0.000 0.000 0.242 12 V C 1.149 177.226 176.094 -0.029 0.000 1.038 12 V CA 0.909 63.186 62.300 -0.040 0.000 1.002 12 V CB -0.743 31.047 31.823 -0.054 0.000 0.641 12 V HN 0.387 nan 8.190 nan 0.000 0.449 13 A N 0.348 123.156 122.820 -0.020 0.000 2.615 13 A HA 0.265 4.585 4.320 0.000 0.000 0.240 13 A C 1.646 179.224 177.584 -0.010 0.000 1.003 13 A CA 1.051 53.082 52.037 -0.011 0.000 0.778 13 A CB -1.058 17.946 19.000 0.006 0.000 0.907 13 A HN 1.785 nan 8.150 nan 0.000 0.507 14 G N 1.842 110.636 108.800 -0.010 0.000 2.179 14 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 14 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 14 G C 0.663 175.557 174.900 -0.011 0.000 0.977 14 G CA 0.937 46.032 45.100 -0.008 0.000 0.641 14 G HN 0.860 nan 8.290 nan 0.000 0.533 15 K N 1.007 121.397 120.400 -0.017 0.000 2.417 15 K HA 0.282 4.602 4.320 0.000 0.000 0.196 15 K C 0.955 177.544 176.600 -0.019 0.000 1.023 15 K CA 0.321 56.596 56.287 -0.018 0.000 1.122 15 K CB 0.160 32.646 32.500 -0.023 0.000 0.850 15 K HN 0.381 nan 8.250 nan 0.000 0.521 16 D N 0.185 120.574 120.400 -0.018 0.000 2.708 16 D HA -0.158 4.482 4.640 0.000 0.000 0.236 16 D C -0.742 175.544 176.300 -0.023 0.000 1.146 16 D CA 0.528 54.518 54.000 -0.017 0.000 0.662 16 D CB -1.584 39.209 40.800 -0.012 0.000 1.059 16 D HN -0.045 nan 8.370 nan 0.000 0.428 17 V N 0.267 120.163 119.914 -0.031 0.000 2.555 17 V HA 0.081 4.201 4.120 0.000 0.000 0.286 17 V C 0.905 176.975 176.094 -0.040 0.000 1.044 17 V CA 0.120 62.396 62.300 -0.040 0.000 1.026 17 V CB 1.243 33.035 31.823 -0.051 0.000 0.981 17 V HN 0.013 nan 8.190 nan 0.000 0.480 18 K N 5.531 125.903 120.400 -0.046 0.000 2.263 18 K HA 0.644 4.964 4.320 0.000 0.000 0.272 18 K C -0.906 175.644 176.600 -0.084 0.000 1.033 18 K CA -0.058 56.200 56.287 -0.049 0.000 0.884 18 K CB 1.359 33.831 32.500 -0.046 0.000 1.107 18 K HN 0.515 nan 8.250 nan 0.000 0.460 19 I N 3.066 123.585 120.570 -0.085 0.000 2.404 19 I HA 0.243 4.413 4.170 0.000 0.000 0.293 19 I C -0.518 175.429 176.117 -0.283 0.000 0.992 19 I CA -1.209 59.952 61.300 -0.232 0.000 1.149 19 I CB 1.859 39.664 38.000 -0.324 0.000 1.315 19 I HN 0.249 nan 8.210 nan 0.000 0.446 20 V N 6.250 125.945 119.914 -0.365 0.000 2.567 20 V HA 0.315 4.435 4.120 0.000 0.000 0.289 20 V C -0.670 175.160 176.094 -0.440 0.000 1.049 20 V CA -0.343 61.807 62.300 -0.251 0.000 0.969 20 V CB 0.993 32.702 31.823 -0.189 0.000 0.995 20 V HN 0.391 nan 8.190 nan 0.000 0.471 21 F N 4.108 124.020 119.950 -0.063 0.000 2.676 21 F HA 0.408 4.936 4.527 0.000 0.000 0.371 21 F C -1.827 173.972 175.800 -0.002 0.000 1.141 21 F CA -2.068 55.911 58.000 -0.034 0.000 1.133 21 F CB 1.473 40.453 39.000 -0.033 0.000 1.376 21 F HN 0.352 nan 8.300 nan 0.000 0.491 22 P HA -0.184 nan 4.420 nan 0.000 0.217 22 P C 0.005 177.405 177.300 0.167 0.000 1.148 22 P CA 1.409 64.580 63.100 0.119 0.000 0.828 22 P CB 0.182 31.904 31.700 0.037 0.000 0.783 23 E N -0.567 119.747 120.200 0.189 0.000 2.261 23 E HA 0.176 4.526 4.350 0.000 0.000 0.308 23 E C 1.613 178.286 176.600 0.123 0.000 1.400 23 E CA -0.214 56.292 56.400 0.177 0.000 1.542 23 E CB -0.789 29.020 29.700 0.182 0.000 1.369 23 E HN 0.153 nan 8.360 nan 0.000 0.493 24 G N 0.788 109.656 108.800 0.113 0.000 2.485 24 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 24 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 24 G C 1.096 176.021 174.900 0.042 0.000 1.115 24 G CA 0.415 45.558 45.100 0.072 0.000 0.751 24 G HN 0.309 nan 8.290 nan 0.000 0.567 25 L N 0.141 121.392 121.223 0.046 0.000 2.628 25 L HA 0.350 4.690 4.340 0.000 0.000 0.229 25 L C 0.245 177.125 176.870 0.017 0.000 1.137 25 L CA -0.509 54.347 54.840 0.026 0.000 0.909 25 L CB 0.056 42.131 42.059 0.027 0.000 1.137 25 L HN 0.080 nan 8.230 nan 0.000 0.470 26 D N -0.624 119.789 120.400 0.022 0.000 2.277 26 D HA 0.044 4.684 4.640 0.000 0.000 0.249 26 D C 1.387 177.687 176.300 0.001 0.000 1.134 26 D CA 0.024 54.033 54.000 0.015 0.000 0.863 26 D CB 1.006 41.825 40.800 0.032 0.000 1.143 26 D HN 0.288 nan 8.370 nan 0.000 0.458 27 E N 3.048 123.246 120.200 -0.003 0.000 2.204 27 E HA -0.227 4.123 4.350 0.000 0.000 0.194 27 E C 1.473 178.064 176.600 -0.016 0.000 0.989 27 E CA 0.587 56.980 56.400 -0.012 0.000 0.824 27 E CB 0.069 29.764 29.700 -0.009 0.000 0.756 27 E HN 0.317 nan 8.360 nan 0.000 0.477 28 R N 0.996 121.494 120.500 -0.004 0.000 2.081 28 R HA 0.017 4.357 4.340 0.000 0.000 0.235 28 R C 2.381 178.671 176.300 -0.017 0.000 1.131 28 R CA 1.267 57.367 56.100 -0.000 0.000 0.960 28 R CB -0.422 29.889 30.300 0.019 0.000 0.856 28 R HN 0.283 nan 8.270 nan 0.000 0.436 29 I N 0.041 120.598 120.570 -0.021 0.000 2.286 29 I HA -0.232 3.938 4.170 0.000 0.000 0.245 29 I C 1.883 177.896 176.117 -0.173 0.000 1.104 29 I CA 1.088 62.337 61.300 -0.085 0.000 1.397 29 I CB -0.254 37.735 38.000 -0.019 0.000 1.072 29 I HN 0.125 nan 8.210 nan 0.000 0.417 30 L N 0.361 121.521 121.223 -0.105 0.000 2.083 30 L HA -0.214 4.126 4.340 0.000 0.000 0.209 30 L C 2.420 179.232 176.870 -0.097 0.000 1.083 30 L CA 1.511 56.288 54.840 -0.105 0.000 0.752 30 L CB -0.569 41.455 42.059 -0.058 0.000 0.899 30 L HN 0.276 nan 8.230 nan 0.000 0.433 31 E N -0.033 120.126 120.200 -0.068 0.000 2.107 31 E HA -0.162 4.188 4.350 0.000 0.000 0.191 31 E C 2.303 178.876 176.600 -0.044 0.000 0.982 31 E CA 1.008 57.379 56.400 -0.048 0.000 0.809 31 E CB -0.058 29.624 29.700 -0.030 0.000 0.756 31 E HN 0.483 nan 8.360 nan 0.000 0.459 32 A N 0.673 123.457 122.820 -0.060 0.000 1.897 32 A HA -0.105 4.215 4.320 0.000 0.000 0.215 32 A C 2.429 179.936 177.584 -0.128 0.000 1.181 32 A CA 0.862 52.886 52.037 -0.023 0.000 0.620 32 A CB -0.574 18.405 19.000 -0.035 0.000 0.821 32 A HN 0.118 nan 8.150 nan 0.000 0.443 33 V N -0.331 119.398 119.914 -0.309 0.000 2.295 33 V HA -0.211 3.909 4.120 0.000 0.000 0.246 33 V C 2.882 178.866 176.094 -0.183 0.000 1.049 33 V CA 2.368 64.431 62.300 -0.395 0.000 1.024 33 V CB -0.474 31.046 31.823 -0.506 0.000 0.648 33 V HN 0.695 nan 8.190 nan 0.000 0.447 34 S N -0.591 115.035 115.700 -0.123 0.000 2.359 34 S HA -0.315 4.155 4.470 0.000 0.000 0.224 34 S C 2.156 176.739 174.600 -0.030 0.000 1.035 34 S CA 2.417 60.577 58.200 -0.067 0.000 1.018 34 S CB -0.316 62.853 63.200 -0.051 0.000 0.876 34 S HN 0.601 nan 8.310 nan 0.000 0.448 35 K N 0.189 120.590 120.400 0.001 0.000 2.057 35 K HA 0.024 4.344 4.320 0.000 0.000 0.206 35 K C 2.251 178.918 176.600 0.111 0.000 1.050 35 K CA 1.291 57.614 56.287 0.059 0.000 0.935 35 K CB -0.305 32.248 32.500 0.089 0.000 0.715 35 K HN 0.409 nan 8.250 nan 0.000 0.439 36 L N 0.525 121.799 121.223 0.086 0.000 2.012 36 L HA -0.222 4.118 4.340 0.000 0.000 0.210 36 L C 2.613 179.476 176.870 -0.011 0.000 1.073 36 L CA 1.527 56.367 54.840 -0.001 0.000 0.748 36 L CB -0.521 41.444 42.059 -0.157 0.000 0.891 36 L HN 0.313 nan 8.230 nan 0.000 0.431 37 A N -0.039 122.763 122.820 -0.031 0.000 1.898 37 A HA -0.087 4.233 4.320 0.000 0.000 0.216 37 A C 2.404 179.985 177.584 -0.006 0.000 1.181 37 A CA 1.492 53.514 52.037 -0.025 0.000 0.620 37 A CB -1.278 17.699 19.000 -0.038 0.000 0.819 37 A HN 0.448 nan 8.150 nan 0.000 0.442 38 G N 0.569 109.370 108.800 0.002 0.000 2.513 38 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 38 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 38 G C 1.107 176.018 174.900 0.017 0.000 1.160 38 G CA 1.186 46.290 45.100 0.008 0.000 0.767 38 G HN 0.581 nan 8.290 nan 0.000 0.571 39 N N 0.662 119.383 118.700 0.036 0.000 2.383 39 N HA 0.056 4.796 4.740 0.000 0.000 0.192 39 N C 0.352 175.878 175.510 0.028 0.000 1.141 39 N CA 0.245 53.319 53.050 0.040 0.000 0.851 39 N CB 0.197 38.730 38.487 0.076 0.000 0.976 39 N HN 0.402 nan 8.380 nan 0.000 0.465 40 K N -0.306 120.102 120.400 0.014 0.000 3.035 40 K HA -0.148 4.172 4.320 0.000 0.000 0.262 40 K C 0.631 177.230 176.600 -0.001 0.000 1.024 40 K CA 0.091 56.380 56.287 0.003 0.000 0.748 40 K CB -1.880 30.622 32.500 0.003 0.000 1.247 40 K HN 0.016 nan 8.250 nan 0.000 0.482 41 V N -0.670 119.241 119.914 -0.004 0.000 2.283 41 V HA -0.118 4.002 4.120 0.000 0.000 0.243 41 V C 1.125 177.195 176.094 -0.041 0.000 1.039 41 V CA 1.978 64.266 62.300 -0.020 0.000 1.016 41 V CB -0.442 31.356 31.823 -0.041 0.000 0.650 41 V HN 0.448 nan 8.190 nan 0.000 0.449 42 L N -3.052 118.141 121.223 -0.050 0.000 2.397 42 L HA 0.677 5.017 4.340 0.000 0.000 0.251 42 L C -1.012 175.843 176.870 -0.024 0.000 1.064 42 L CA -0.920 53.896 54.840 -0.041 0.000 0.859 42 L CB 1.069 43.096 42.059 -0.053 0.000 1.468 42 L HN -0.222 nan 8.230 nan 0.000 0.411 43 N N 1.517 120.208 118.700 -0.014 0.000 2.589 43 N HA 0.394 5.134 4.740 0.000 0.000 0.232 43 N C -2.617 172.901 175.510 0.014 0.000 1.015 43 N CA -1.313 51.731 53.050 -0.010 0.000 0.931 43 N CB 0.843 39.321 38.487 -0.015 0.000 1.150 43 N HN 0.547 nan 8.380 nan 0.000 0.512 44 P HA 0.264 nan 4.420 nan 0.000 0.281 44 P C -0.466 176.856 177.300 0.038 0.000 1.252 44 P CA -0.356 62.812 63.100 0.113 0.000 0.778 44 P CB 1.106 32.788 31.700 -0.030 0.000 0.895 45 I N 3.949 124.574 120.570 0.092 0.000 2.406 45 I HA 0.270 4.440 4.170 0.000 0.000 0.290 45 I C 0.156 176.307 176.117 0.058 0.000 0.999 45 I CA -0.710 60.540 61.300 -0.084 0.000 1.124 45 I CB 2.024 39.868 38.000 -0.260 0.000 1.289 45 I HN 0.077 nan 8.210 nan 0.000 0.441 46 V N 6.729 126.638 119.914 -0.009 0.000 2.581 46 V HA 0.510 4.630 4.120 0.000 0.000 0.303 46 V C -0.280 175.864 176.094 0.083 0.000 1.041 46 V CA -0.708 61.633 62.300 0.067 0.000 0.907 46 V CB 2.067 33.896 31.823 0.010 0.000 0.994 46 V HN 0.370 nan 8.190 nan 0.000 0.442 47 I N 4.166 124.821 120.570 0.142 0.000 2.359 47 I HA 0.855 5.025 4.170 0.000 0.000 0.294 47 I C 0.611 176.817 176.117 0.149 0.000 0.987 47 I CA 0.244 61.664 61.300 0.200 0.000 1.225 47 I CB 0.795 38.953 38.000 0.263 0.000 1.366 47 I HN 0.843 nan 8.210 nan 0.000 0.466 48 G N 5.273 114.155 108.800 0.136 0.000 2.362 48 G HA2 -0.064 3.896 3.960 0.000 0.000 0.288 48 G HA3 -0.064 3.896 3.960 0.000 0.000 0.288 48 G C -1.216 173.741 174.900 0.095 0.000 1.305 48 G CA -1.005 44.155 45.100 0.100 0.000 0.910 48 G HN 0.587 nan 8.290 nan 0.000 0.518 49 N N -0.117 118.629 118.700 0.077 0.000 2.442 49 N HA 0.290 5.030 4.740 0.000 0.000 0.265 49 N C 1.229 176.774 175.510 0.059 0.000 1.138 49 N CA 0.656 53.745 53.050 0.065 0.000 0.956 49 N CB 1.351 39.864 38.487 0.043 0.000 1.067 49 N HN 0.709 nan 8.380 nan 0.000 0.474 50 E N 3.177 123.416 120.200 0.066 0.000 2.049 50 E HA -0.326 4.024 4.350 0.000 0.000 0.198 50 E C 0.844 177.467 176.600 0.038 0.000 1.007 50 E CA 1.547 57.982 56.400 0.058 0.000 0.809 50 E CB 0.045 29.784 29.700 0.066 0.000 0.749 50 E HN 0.647 nan 8.360 nan 0.000 0.450 51 N N 0.483 119.202 118.700 0.031 0.000 2.120 51 N HA -0.182 4.558 4.740 0.000 0.000 0.188 51 N C 1.686 177.206 175.510 0.017 0.000 1.024 51 N CA 1.262 54.324 53.050 0.020 0.000 0.852 51 N CB -0.310 38.186 38.487 0.014 0.000 1.003 51 N HN 0.314 nan 8.380 nan 0.000 0.424 52 E N 0.415 120.626 120.200 0.019 0.000 2.031 52 E HA -0.093 4.257 4.350 0.000 0.000 0.193 52 E C 2.007 178.616 176.600 0.016 0.000 0.994 52 E CA 0.864 57.273 56.400 0.016 0.000 0.800 52 E CB -0.042 29.669 29.700 0.019 0.000 0.752 52 E HN 0.277 nan 8.360 nan 0.000 0.447 53 I N 0.449 121.032 120.570 0.023 0.000 2.179 53 I HA -0.281 3.889 4.170 0.000 0.000 0.242 53 I C 2.639 178.761 176.117 0.010 0.000 1.088 53 I CA 1.062 62.372 61.300 0.018 0.000 1.357 53 I CB -0.201 37.814 38.000 0.025 0.000 1.051 53 I HN 0.150 nan 8.210 nan 0.000 0.409 54 Q N 0.740 120.548 119.800 0.013 0.000 2.152 54 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 54 Q C 2.214 178.216 176.000 0.004 0.000 0.985 54 Q CA 2.335 58.144 55.803 0.008 0.000 0.863 54 Q CB -0.265 28.481 28.738 0.013 0.000 0.904 54 Q HN 0.570 nan 8.270 nan 0.000 0.422 55 A N -0.116 122.707 122.820 0.006 0.000 1.898 55 A HA -0.172 4.148 4.320 0.000 0.000 0.216 55 A C 1.981 179.565 177.584 0.000 0.000 1.181 55 A CA 1.723 53.762 52.037 0.003 0.000 0.620 55 A CB -0.460 18.543 19.000 0.004 0.000 0.819 55 A HN 0.213 nan 8.150 nan 0.000 0.442 56 K N 0.388 120.789 120.400 0.001 0.000 2.057 56 K HA 0.021 4.341 4.320 0.000 0.000 0.207 56 K C 1.989 178.585 176.600 -0.006 0.000 1.049 56 K CA 1.649 57.935 56.287 -0.002 0.000 0.931 56 K CB -0.672 31.828 32.500 0.000 0.000 0.714 56 K HN 0.315 nan 8.250 nan 0.000 0.440 57 A N 0.938 123.753 122.820 -0.008 0.000 1.940 57 A HA -0.215 4.105 4.320 0.000 0.000 0.219 57 A C 2.132 179.710 177.584 -0.011 0.000 1.176 57 A CA 1.989 54.018 52.037 -0.013 0.000 0.631 57 A CB -0.568 18.422 19.000 -0.016 0.000 0.814 57 A HN 0.425 nan 8.150 nan 0.000 0.446 58 K N 0.373 120.769 120.400 -0.007 0.000 2.097 58 K HA -0.204 4.116 4.320 0.000 0.000 0.206 58 K C 1.820 178.417 176.600 -0.006 0.000 1.049 58 K CA 1.699 57.983 56.287 -0.006 0.000 0.933 58 K CB -0.183 32.316 32.500 -0.003 0.000 0.717 58 K HN 0.765 nan 8.250 nan 0.000 0.442 59 E N 0.255 120.452 120.200 -0.006 0.000 2.511 59 E HA -0.085 4.265 4.350 0.000 0.000 0.196 59 E C 1.070 177.665 176.600 -0.007 0.000 1.066 59 E CA 0.351 56.748 56.400 -0.006 0.000 0.871 59 E CB 0.066 29.763 29.700 -0.004 0.000 0.863 59 E HN 0.338 nan 8.360 nan 0.000 0.520 60 L N 0.429 121.646 121.223 -0.009 0.000 2.808 60 L HA 0.239 4.579 4.340 0.000 0.000 0.246 60 L C -0.134 176.728 176.870 -0.013 0.000 1.153 60 L CA -0.522 54.311 54.840 -0.012 0.000 0.956 60 L CB -0.097 41.953 42.059 -0.014 0.000 1.270 60 L HN 0.006 nan 8.230 nan 0.000 0.528 61 N N 1.366 120.059 118.700 -0.011 0.000 2.740 61 N HA -0.156 4.584 4.740 0.000 0.000 0.248 61 N C -0.705 174.797 175.510 -0.014 0.000 1.062 61 N CA 0.940 53.983 53.050 -0.011 0.000 0.704 61 N CB -1.259 37.221 38.487 -0.011 0.000 0.968 61 N HN 0.314 nan 8.380 nan 0.000 0.547 62 L N -0.903 120.311 121.223 -0.015 0.000 2.303 62 L HA 0.628 4.968 4.340 0.000 0.000 0.266 62 L C 0.762 177.622 176.870 -0.017 0.000 1.011 62 L CA -0.617 54.212 54.840 -0.019 0.000 0.818 62 L CB 2.130 44.174 42.059 -0.025 0.000 1.326 62 L HN -0.119 nan 8.230 nan 0.000 0.435 63 T N 0.967 115.510 114.554 -0.019 0.000 2.916 63 T HA 0.526 4.876 4.350 0.000 0.000 0.292 63 T C -0.086 174.601 174.700 -0.022 0.000 1.055 63 T CA -0.453 61.638 62.100 -0.016 0.000 1.009 63 T CB 1.586 70.446 68.868 -0.012 0.000 1.118 63 T HN 0.343 nan 8.240 nan 0.000 0.497 64 L N 2.553 123.765 121.223 -0.019 0.000 3.096 64 L HA 0.322 4.662 4.340 0.000 0.000 0.247 64 L C 1.918 178.776 176.870 -0.021 0.000 1.321 64 L CA -0.596 54.229 54.840 -0.026 0.000 1.044 64 L CB -0.530 41.515 42.059 -0.023 0.000 1.434 64 L HN 0.950 nan 8.230 nan 0.000 0.533 65 G N 1.137 109.926 108.800 -0.019 0.000 3.025 65 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 65 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 65 G C 1.050 175.942 174.900 -0.013 0.000 1.229 65 G CA 0.759 45.851 45.100 -0.013 0.000 0.764 65 G HN 0.564 nan 8.290 nan 0.000 0.857 66 G N -0.654 108.135 108.800 -0.018 0.000 3.709 66 G HA2 0.447 4.407 3.960 0.000 0.000 0.272 66 G HA3 0.447 4.407 3.960 0.000 0.000 0.272 66 G C -0.547 174.336 174.900 -0.028 0.000 1.259 66 G CA -0.139 44.951 45.100 -0.017 0.000 1.512 66 G HN 0.465 nan 8.290 nan 0.000 0.625 67 V N 0.415 120.309 119.914 -0.033 0.000 2.357 67 V HA 0.356 4.476 4.120 0.000 0.000 0.284 67 V C 0.182 176.250 176.094 -0.043 0.000 1.018 67 V CA -1.200 61.071 62.300 -0.049 0.000 0.841 67 V CB 1.620 33.405 31.823 -0.064 0.000 0.991 67 V HN 0.341 nan 8.190 nan 0.000 0.437 68 K N 4.547 124.903 120.400 -0.074 0.000 2.174 68 K HA 0.572 4.892 4.320 0.000 0.000 0.275 68 K C -1.076 175.447 176.600 -0.129 0.000 1.015 68 K CA -0.609 55.620 56.287 -0.096 0.000 0.933 68 K CB 0.878 33.268 32.500 -0.184 0.000 1.025 68 K HN 0.465 nan 8.250 nan 0.000 0.463 69 I N 4.829 125.389 120.570 -0.017 0.000 2.406 69 I HA 0.257 4.427 4.170 0.000 0.000 0.290 69 I C -0.747 175.543 176.117 0.288 0.000 0.999 69 I CA -0.555 60.783 61.300 0.063 0.000 1.124 69 I CB 0.980 39.037 38.000 0.094 0.000 1.289 69 I HN 0.634 nan 8.210 nan 0.000 0.441 70 Y N 3.386 123.782 120.300 0.159 0.000 2.364 70 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 70 Y C -0.001 176.000 175.900 0.168 0.000 0.975 70 Y CA -1.069 57.172 58.100 0.234 0.000 1.089 70 Y CB 2.736 41.382 38.460 0.309 0.000 1.192 70 Y HN 0.437 nan 8.280 nan 0.000 0.454 71 D N 5.613 126.157 120.400 0.239 0.000 2.381 71 D HA 0.252 4.892 4.640 0.000 0.000 0.235 71 D C -2.164 174.009 176.300 -0.212 0.000 1.068 71 D CA -2.498 51.528 54.000 0.044 0.000 0.832 71 D CB 2.269 43.124 40.800 0.092 0.000 1.101 71 D HN 0.211 nan 8.370 nan 0.000 0.515 72 P HA -0.112 nan 4.420 nan 0.000 0.218 72 P C 0.271 177.239 177.300 -0.554 0.000 1.146 72 P CA 1.225 63.684 63.100 -1.068 0.000 0.813 72 P CB 0.127 31.197 31.700 -1.050 0.000 0.778 73 H N -3.332 115.616 119.070 -0.203 0.000 2.533 73 H HA 0.180 4.736 4.556 0.000 0.000 0.271 73 H C 1.048 176.342 175.328 -0.058 0.000 1.000 73 H CA 0.908 56.894 56.048 -0.104 0.000 1.149 73 H CB 0.110 29.829 29.762 -0.073 0.000 1.375 73 H HN 0.026 nan 8.280 nan 0.000 0.582 74 T N -1.760 112.816 114.554 0.036 0.000 3.051 74 T HA -0.009 4.341 4.350 0.000 0.000 0.254 74 T C -0.109 174.611 174.700 0.033 0.000 0.916 74 T CA -0.460 61.666 62.100 0.044 0.000 0.894 74 T CB -0.130 68.776 68.868 0.064 0.000 1.251 74 T HN 0.246 nan 8.240 nan 0.000 0.517 75 Y N 3.616 123.867 120.300 -0.081 0.000 2.944 75 Y HA -0.117 4.433 4.550 0.000 0.000 0.340 75 Y C 1.518 177.391 175.900 -0.045 0.000 1.275 75 Y CA 0.285 58.344 58.100 -0.068 0.000 1.590 75 Y CB 0.543 39.019 38.460 0.026 0.000 1.218 75 Y HN 0.017 nan 8.280 nan 0.000 0.576 76 E N 3.774 123.592 120.200 -0.637 0.000 2.478 76 E HA -0.039 4.311 4.350 0.000 0.000 0.198 76 E C 1.507 177.855 176.600 -0.420 0.000 1.046 76 E CA 0.831 56.974 56.400 -0.429 0.000 0.870 76 E CB 0.177 29.685 29.700 -0.320 0.000 0.818 76 E HN 0.941 nan 8.360 nan 0.000 0.527 77 G N -0.061 108.335 108.800 -0.673 0.000 3.233 77 G HA2 -0.048 3.912 3.960 0.000 0.000 0.234 77 G HA3 -0.048 3.912 3.960 0.000 0.000 0.234 77 G C 1.319 176.321 174.900 0.170 0.000 1.137 77 G CA -0.307 44.698 45.100 -0.158 0.000 0.763 77 G HN 0.046 nan 8.290 nan 0.000 0.549 78 M N 1.335 121.079 119.600 0.240 0.000 2.088 78 M HA -0.149 4.331 4.480 0.000 0.000 0.256 78 M C 2.278 178.668 176.300 0.150 0.000 1.071 78 M CA 1.765 57.222 55.300 0.262 0.000 1.097 78 M CB -0.794 31.902 32.600 0.160 0.000 1.315 78 M HN 0.585 nan 8.290 nan 0.000 0.406 79 E N -0.449 119.802 120.200 0.086 0.000 2.097 79 E HA -0.255 4.095 4.350 0.000 0.000 0.196 79 E C 1.351 177.999 176.600 0.081 0.000 1.000 79 E CA 1.845 58.284 56.400 0.065 0.000 0.804 79 E CB -0.052 29.668 29.700 0.034 0.000 0.740 79 E HN 0.446 nan 8.360 nan 0.000 0.454 80 D N 0.488 120.938 120.400 0.083 0.000 2.123 80 D HA -0.096 4.544 4.640 0.000 0.000 0.200 80 D C 2.184 178.558 176.300 0.124 0.000 0.976 80 D CA 0.748 54.800 54.000 0.087 0.000 0.831 80 D CB -0.184 40.657 40.800 0.068 0.000 0.974 80 D HN 0.276 nan 8.370 nan 0.000 0.469 81 L N 0.327 121.646 121.223 0.160 0.000 2.046 81 L HA -0.134 4.206 4.340 0.000 0.000 0.208 81 L C 2.541 179.530 176.870 0.198 0.000 1.077 81 L CA 0.578 55.527 54.840 0.182 0.000 0.747 81 L CB -0.385 41.793 42.059 0.197 0.000 0.896 81 L HN -0.066 nan 8.230 nan 0.000 0.432 82 V N -0.451 119.563 119.914 0.167 0.000 2.332 82 V HA -0.331 3.789 4.120 0.000 0.000 0.248 82 V C 2.487 178.703 176.094 0.202 0.000 1.055 82 V CA 1.850 64.253 62.300 0.171 0.000 1.038 82 V CB -0.432 31.459 31.823 0.113 0.000 0.651 82 V HN 0.435 nan 8.190 nan 0.000 0.450 83 Q N -0.163 119.728 119.800 0.150 0.000 2.123 83 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 83 Q C 2.171 178.254 176.000 0.140 0.000 0.966 83 Q CA 1.739 57.616 55.803 0.124 0.000 0.845 83 Q CB -0.577 28.212 28.738 0.086 0.000 0.907 83 Q HN 0.626 nan 8.270 nan 0.000 0.439 84 A N -0.684 122.240 122.820 0.173 0.000 1.969 84 A HA -0.141 4.179 4.320 0.000 0.000 0.218 84 A C 1.909 179.637 177.584 0.241 0.000 1.169 84 A CA 1.202 53.359 52.037 0.199 0.000 0.635 84 A CB -0.795 18.340 19.000 0.225 0.000 0.810 84 A HN 0.497 nan 8.150 nan 0.000 0.445 85 F N 0.901 120.915 119.950 0.107 0.000 2.113 85 F HA -0.142 4.385 4.527 0.000 0.000 0.297 85 F C 2.388 178.219 175.800 0.052 0.000 1.103 85 F CA 1.957 60.004 58.000 0.077 0.000 1.248 85 F CB -0.352 38.699 39.000 0.084 0.000 0.999 85 F HN 0.128 nan 8.300 nan 0.000 0.475 86 V N -1.231 118.711 119.914 0.047 0.000 2.490 86 V HA -0.226 3.894 4.120 0.000 0.000 0.250 86 V C 1.968 178.007 176.094 -0.092 0.000 1.061 86 V CA 2.302 64.563 62.300 -0.065 0.000 1.064 86 V CB -0.877 30.970 31.823 0.040 0.000 0.670 86 V HN 0.466 nan 8.190 nan 0.000 0.461 87 E N 0.138 120.322 120.200 -0.026 0.000 2.107 87 E HA -0.180 4.170 4.350 0.000 0.000 0.191 87 E C 2.344 178.915 176.600 -0.048 0.000 0.982 87 E CA 1.186 57.578 56.400 -0.014 0.000 0.809 87 E CB -0.107 29.615 29.700 0.036 0.000 0.756 87 E HN 0.508 nan 8.360 nan 0.000 0.459 88 R N 0.869 121.321 120.500 -0.080 0.000 2.148 88 R HA 0.008 4.348 4.340 0.000 0.000 0.223 88 R C 1.406 177.570 176.300 -0.227 0.000 1.088 88 R CA 0.934 56.958 56.100 -0.126 0.000 0.985 88 R CB 0.145 30.347 30.300 -0.162 0.000 0.880 88 R HN -0.097 nan 8.270 nan 0.000 0.451 89 R N 1.290 121.584 120.500 -0.344 0.000 2.320 89 R HA 0.097 4.437 4.340 0.000 0.000 0.211 89 R C -0.156 176.034 176.300 -0.183 0.000 0.931 89 R CA 0.043 55.938 56.100 -0.342 0.000 1.071 89 R CB -0.225 29.751 30.300 -0.540 0.000 1.025 89 R HN 0.205 nan 8.270 nan 0.000 0.495 90 K N 0.386 120.708 120.400 -0.131 0.000 3.356 90 K HA -0.271 4.049 4.320 0.000 0.000 0.270 90 K C 0.748 177.310 176.600 -0.063 0.000 0.901 90 K CA 0.551 56.793 56.287 -0.076 0.000 0.688 90 K CB -1.629 30.836 32.500 -0.059 0.000 1.460 90 K HN 0.597 nan 8.250 nan 0.000 0.458 91 G N -0.233 108.527 108.800 -0.067 0.000 2.176 91 G HA2 -0.368 3.592 3.960 0.000 0.000 0.253 91 G HA3 -0.368 3.592 3.960 0.000 0.000 0.253 91 G C 0.700 175.573 174.900 -0.045 0.000 0.979 91 G CA 0.630 45.704 45.100 -0.045 0.000 0.641 91 G HN 0.450 nan 8.290 nan 0.000 0.530 92 K N 0.337 120.697 120.400 -0.067 0.000 2.432 92 K HA 0.465 4.785 4.320 0.000 0.000 0.196 92 K C 1.092 177.668 176.600 -0.040 0.000 1.038 92 K CA 0.881 57.138 56.287 -0.051 0.000 0.986 92 K CB 0.278 32.741 32.500 -0.061 0.000 0.782 92 K HN 0.684 nan 8.250 nan 0.000 0.485 93 A N 1.303 124.090 122.820 -0.055 0.000 2.356 93 A HA 0.378 4.698 4.320 0.000 0.000 0.310 93 A C 0.045 177.641 177.584 0.019 0.000 1.075 93 A CA -0.807 51.229 52.037 -0.002 0.000 0.746 93 A CB 0.917 19.919 19.000 0.002 0.000 1.221 93 A HN 0.157 nan 8.150 nan 0.000 0.443 94 T N -0.999 113.579 114.554 0.040 0.000 2.814 94 T HA 0.340 4.690 4.350 0.000 0.000 0.284 94 T C 0.910 175.647 174.700 0.062 0.000 0.998 94 T CA 0.366 62.488 62.100 0.037 0.000 0.935 94 T CB 0.833 69.718 68.868 0.029 0.000 1.167 94 T HN 0.673 nan 8.240 nan 0.000 0.545 95 E N 0.139 120.370 120.200 0.052 0.000 2.107 95 E HA -0.148 4.202 4.350 0.000 0.000 0.191 95 E C 2.077 178.712 176.600 0.058 0.000 0.982 95 E CA 0.897 57.335 56.400 0.064 0.000 0.809 95 E CB 0.035 29.763 29.700 0.047 0.000 0.756 95 E HN 0.746 nan 8.360 nan 0.000 0.459 96 E N 0.689 120.913 120.200 0.040 0.000 2.106 96 E HA -0.237 4.113 4.350 0.000 0.000 0.192 96 E C 1.983 178.600 176.600 0.028 0.000 0.984 96 E CA 0.964 57.381 56.400 0.028 0.000 0.806 96 E CB -0.429 29.282 29.700 0.019 0.000 0.750 96 E HN 0.448 nan 8.360 nan 0.000 0.458 97 Q N 0.969 120.795 119.800 0.043 0.000 2.020 97 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 97 Q C 2.397 178.435 176.000 0.063 0.000 0.982 97 Q CA 1.595 57.425 55.803 0.045 0.000 0.838 97 Q CB -0.333 28.444 28.738 0.065 0.000 0.899 97 Q HN 0.365 nan 8.270 nan 0.000 0.423 98 A N 1.524 124.433 122.820 0.150 0.000 1.883 98 A HA -0.258 4.062 4.320 0.000 0.000 0.217 98 A C 2.085 179.668 177.584 -0.002 0.000 1.186 98 A CA 1.717 53.879 52.037 0.209 0.000 0.624 98 A CB -0.626 18.603 19.000 0.382 0.000 0.822 98 A HN 0.236 nan 8.150 nan 0.000 0.444 99 R N -0.283 120.229 120.500 0.020 0.000 2.096 99 R HA -0.204 4.136 4.340 0.000 0.000 0.240 99 R C 2.373 178.633 176.300 -0.068 0.000 1.139 99 R CA 2.101 58.191 56.100 -0.016 0.000 0.952 99 R CB -0.241 30.062 30.300 0.005 0.000 0.854 99 R HN 0.631 nan 8.270 nan 0.000 0.436 100 K N -0.304 120.058 120.400 -0.065 0.000 2.025 100 K HA -0.094 4.226 4.320 0.000 0.000 0.207 100 K C 1.945 178.448 176.600 -0.161 0.000 1.049 100 K CA 1.346 57.580 56.287 -0.087 0.000 0.933 100 K CB -0.166 32.298 32.500 -0.060 0.000 0.714 100 K HN 0.211 nan 8.250 nan 0.000 0.438 101 A N 1.615 124.296 122.820 -0.232 0.000 1.908 101 A HA -0.125 4.195 4.320 0.000 0.000 0.218 101 A C 2.020 179.366 177.584 -0.396 0.000 1.181 101 A CA 1.362 53.132 52.037 -0.444 0.000 0.627 101 A CB -0.621 18.007 19.000 -0.620 0.000 0.818 101 A HN 0.372 nan 8.150 nan 0.000 0.445 102 L N -0.447 120.593 121.223 -0.305 0.000 2.610 102 L HA 0.042 4.382 4.340 0.000 0.000 0.232 102 L C 1.650 178.459 176.870 -0.102 0.000 1.149 102 L CA 0.108 54.862 54.840 -0.144 0.000 0.872 102 L CB -0.341 41.668 42.059 -0.084 0.000 0.992 102 L HN 0.373 nan 8.230 nan 0.000 0.447 103 L N -0.753 120.365 121.223 -0.175 0.000 2.554 103 L HA 0.000 4.340 4.340 0.000 0.000 0.226 103 L C 1.030 177.805 176.870 -0.159 0.000 1.137 103 L CA 0.264 54.944 54.840 -0.266 0.000 0.863 103 L CB -0.178 41.731 42.059 -0.250 0.000 0.985 103 L HN 0.257 nan 8.230 nan 0.000 0.451 104 D N 0.712 121.078 120.400 -0.056 0.000 2.308 104 D HA -0.019 4.621 4.640 0.000 0.000 0.251 104 D C 0.711 177.076 176.300 0.108 0.000 1.127 104 D CA -0.050 53.972 54.000 0.037 0.000 0.876 104 D CB 1.447 42.284 40.800 0.061 0.000 1.176 104 D HN 0.180 nan 8.370 nan 0.000 0.446 105 E N 2.901 123.163 120.200 0.104 0.000 2.086 105 E HA -0.263 4.087 4.350 0.000 0.000 0.205 105 E C 1.565 178.224 176.600 0.099 0.000 1.027 105 E CA 1.403 57.882 56.400 0.132 0.000 0.830 105 E CB 0.049 29.830 29.700 0.136 0.000 0.751 105 E HN 0.523 nan 8.360 nan 0.000 0.456 106 N N -0.200 118.500 118.700 -0.000 0.000 2.084 106 N HA -0.152 4.588 4.740 0.000 0.000 0.190 106 N C 1.865 177.315 175.510 -0.100 0.000 1.030 106 N CA 1.207 54.194 53.050 -0.103 0.000 0.849 106 N CB -0.354 38.000 38.487 -0.221 0.000 1.012 106 N HN 0.206 nan 8.380 nan 0.000 0.423 107 Y N 0.430 120.686 120.300 -0.074 0.000 2.181 107 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 107 Y C 2.306 178.168 175.900 -0.063 0.000 1.146 107 Y CA 1.042 59.081 58.100 -0.100 0.000 1.164 107 Y CB -0.731 37.621 38.460 -0.180 0.000 0.982 107 Y HN 0.035 nan 8.280 nan 0.000 0.515 108 F N 0.010 119.948 119.950 -0.021 0.000 2.134 108 F HA -0.149 4.378 4.527 0.000 0.000 0.299 108 F C 2.333 178.085 175.800 -0.080 0.000 1.097 108 F CA 1.560 59.517 58.000 -0.072 0.000 1.264 108 F CB -0.467 38.485 39.000 -0.080 0.000 1.001 108 F HN 0.002 nan 8.300 nan 0.000 0.479 109 G N -1.127 107.592 108.800 -0.134 0.000 2.421 109 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 109 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 109 G C 1.533 176.302 174.900 -0.220 0.000 1.143 109 G CA 1.151 46.114 45.100 -0.229 0.000 0.784 109 G HN 0.373 nan 8.290 nan 0.000 0.541 110 T N 1.468 115.911 114.554 -0.184 0.000 2.821 110 T HA -0.050 4.300 4.350 0.000 0.000 0.267 110 T C 2.482 177.129 174.700 -0.089 0.000 1.046 110 T CA 0.878 62.881 62.100 -0.162 0.000 1.139 110 T CB -0.135 68.592 68.868 -0.235 0.000 0.871 110 T HN 0.015 nan 8.240 nan 0.000 0.454 111 M N 0.909 120.453 119.600 -0.093 0.000 2.159 111 M HA 0.079 4.559 4.480 0.000 0.000 0.263 111 M C 2.197 178.466 176.300 -0.052 0.000 1.063 111 M CA 1.163 56.468 55.300 0.008 0.000 1.110 111 M CB -1.308 31.286 32.600 -0.010 0.000 1.374 111 M HN 0.271 nan 8.290 nan 0.000 0.411 112 L N -1.156 119.924 121.223 -0.238 0.000 2.017 112 L HA -0.198 4.142 4.340 0.000 0.000 0.208 112 L C 2.453 179.263 176.870 -0.101 0.000 1.073 112 L CA 0.839 55.542 54.840 -0.229 0.000 0.745 112 L CB -0.836 41.020 42.059 -0.339 0.000 0.894 112 L HN 0.047 nan 8.230 nan 0.000 0.432 113 V N -0.984 118.878 119.914 -0.086 0.000 2.343 113 V HA -0.330 3.790 4.120 0.000 0.000 0.247 113 V C 2.253 178.360 176.094 0.022 0.000 1.051 113 V CA 1.822 64.094 62.300 -0.047 0.000 1.036 113 V CB -0.672 31.113 31.823 -0.063 0.000 0.654 113 V HN 0.403 nan 8.190 nan 0.000 0.451 114 Y N 1.408 121.661 120.300 -0.077 0.000 2.224 114 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 114 Y C 2.116 177.998 175.900 -0.029 0.000 1.146 114 Y CA 1.387 59.461 58.100 -0.044 0.000 1.182 114 Y CB 0.036 38.482 38.460 -0.022 0.000 0.983 114 Y HN 0.103 nan 8.280 nan 0.000 0.524 115 K N -0.281 120.047 120.400 -0.119 0.000 2.387 115 K HA 0.281 4.601 4.320 0.000 0.000 0.198 115 K C 1.352 177.882 176.600 -0.117 0.000 1.022 115 K CA 0.632 56.808 56.287 -0.185 0.000 1.128 115 K CB -0.123 32.334 32.500 -0.072 0.000 0.853 115 K HN 0.469 nan 8.250 nan 0.000 0.523 116 G N 1.254 109.998 108.800 -0.092 0.000 2.176 116 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 116 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 116 G C 0.805 175.687 174.900 -0.029 0.000 0.979 116 G CA 0.271 45.334 45.100 -0.061 0.000 0.641 116 G HN 0.331 nan 8.290 nan 0.000 0.530 117 L N 0.304 121.516 121.223 -0.017 0.000 2.551 117 L HA 0.527 4.867 4.340 0.000 0.000 0.228 117 L C 1.472 178.349 176.870 0.012 0.000 1.153 117 L CA 1.161 56.018 54.840 0.028 0.000 0.851 117 L CB -0.133 41.960 42.059 0.057 0.000 0.959 117 L HN 0.703 nan 8.230 nan 0.000 0.451 118 A N -1.645 121.154 122.820 -0.035 0.000 2.609 118 A HA 0.445 4.765 4.320 0.000 0.000 0.291 118 A C -0.591 176.953 177.584 -0.067 0.000 1.096 118 A CA -0.618 51.382 52.037 -0.061 0.000 0.684 118 A CB 0.985 19.926 19.000 -0.098 0.000 1.282 118 A HN -0.034 nan 8.150 nan 0.000 0.412 119 D N -0.135 120.219 120.400 -0.078 0.000 2.388 119 D HA 0.343 4.983 4.640 0.000 0.000 0.208 119 D C 0.734 176.980 176.300 -0.089 0.000 1.035 119 D CA 1.583 55.539 54.000 -0.073 0.000 0.875 119 D CB 1.022 41.782 40.800 -0.066 0.000 0.984 119 D HN 0.938 nan 8.370 nan 0.000 0.508 120 G N 0.419 109.143 108.800 -0.126 0.000 2.667 120 G HA2 0.475 4.435 3.960 0.000 0.000 0.294 120 G HA3 0.475 4.435 3.960 0.000 0.000 0.294 120 G C -1.949 172.819 174.900 -0.221 0.000 1.467 120 G CA -0.697 44.314 45.100 -0.149 0.000 0.852 120 G HN 0.085 nan 8.290 nan 0.000 0.521 121 L N 0.709 121.800 121.223 -0.220 0.000 2.330 121 L HA 0.913 5.253 4.340 0.000 0.000 0.271 121 L C -0.963 175.722 176.870 -0.308 0.000 1.013 121 L CA -1.048 53.624 54.840 -0.281 0.000 0.816 121 L CB 2.160 44.093 42.059 -0.210 0.000 1.287 121 L HN 0.353 nan 8.230 nan 0.000 0.435 122 V N 3.663 123.337 119.914 -0.399 0.000 2.498 122 V HA 0.420 4.540 4.120 0.000 0.000 0.283 122 V C -0.372 175.625 176.094 -0.161 0.000 1.015 122 V CA -0.147 61.966 62.300 -0.313 0.000 0.867 122 V CB 1.177 32.723 31.823 -0.461 0.000 1.025 122 V HN 0.872 nan 8.190 nan 0.000 0.441 123 S N 2.762 118.414 115.700 -0.081 0.000 2.841 123 S HA 0.928 5.398 4.470 0.000 0.000 0.318 123 S C 0.901 175.526 174.600 0.040 0.000 1.127 123 S CA 0.636 58.837 58.200 0.002 0.000 0.883 123 S CB 1.914 65.083 63.200 -0.051 0.000 1.271 123 S HN 1.620 nan 8.310 nan 0.000 0.567 124 G N 0.235 109.100 108.800 0.108 0.000 2.391 124 G HA2 -0.140 3.820 3.960 0.000 0.000 0.204 124 G HA3 -0.140 3.820 3.960 0.000 0.000 0.204 124 G C 1.134 176.103 174.900 0.115 0.000 1.012 124 G CA 0.428 45.593 45.100 0.108 0.000 0.651 124 G HN 1.354 nan 8.290 nan 0.000 0.494 125 A N 0.245 123.131 122.820 0.109 0.000 2.186 125 A HA 0.535 4.855 4.320 0.000 0.000 0.219 125 A C 1.861 179.473 177.584 0.046 0.000 1.159 125 A CA 2.484 54.567 52.037 0.076 0.000 0.680 125 A CB -0.331 18.715 19.000 0.076 0.000 0.787 125 A HN 2.085 nan 8.150 nan 0.000 0.467 126 A N -1.343 121.502 122.820 0.041 0.000 2.602 126 A HA 0.480 4.800 4.320 0.000 0.000 0.238 126 A C -0.124 177.259 177.584 -0.336 0.000 0.863 126 A CA -0.429 51.539 52.037 -0.115 0.000 1.148 126 A CB 0.234 19.140 19.000 -0.158 0.000 1.227 126 A HN 0.452 nan 8.150 nan 0.000 0.460 127 H N -0.223 118.868 119.070 0.034 0.000 3.008 127 H HA 0.466 5.022 4.556 0.000 0.000 0.354 127 H C -0.106 175.242 175.328 0.032 0.000 1.252 127 H CA 0.071 56.140 56.048 0.035 0.000 1.117 127 H CB 1.991 31.775 29.762 0.036 0.000 1.857 127 H HN 0.399 nan 8.280 nan 0.000 0.547 128 S N -0.219 115.584 115.700 0.171 0.000 2.603 128 S HA 0.043 4.513 4.470 0.000 0.000 0.268 128 S C 0.923 175.578 174.600 0.093 0.000 1.317 128 S CA -0.183 58.080 58.200 0.104 0.000 1.012 128 S CB 0.983 64.234 63.200 0.084 0.000 0.926 128 S HN 0.610 nan 8.310 nan 0.000 0.539 129 T N 1.654 116.250 114.554 0.069 0.000 3.007 129 T HA 0.015 4.365 4.350 0.000 0.000 0.270 129 T C 1.951 176.674 174.700 0.038 0.000 1.107 129 T CA 1.175 63.306 62.100 0.051 0.000 1.118 129 T CB -0.632 68.267 68.868 0.051 0.000 0.889 129 T HN 0.789 nan 8.240 nan 0.000 0.506 130 A N 1.835 124.683 122.820 0.047 0.000 1.897 130 A HA -0.061 4.259 4.320 0.000 0.000 0.215 130 A C 2.039 179.644 177.584 0.035 0.000 1.181 130 A CA 1.203 53.264 52.037 0.040 0.000 0.620 130 A CB -0.467 18.563 19.000 0.049 0.000 0.821 130 A HN 0.276 nan 8.150 nan 0.000 0.443 131 D N -0.638 119.793 120.400 0.051 0.000 2.309 131 D HA -0.061 4.579 4.640 0.000 0.000 0.212 131 D C 1.715 177.988 176.300 -0.045 0.000 0.968 131 D CA 1.584 55.609 54.000 0.041 0.000 0.882 131 D CB -0.161 40.695 40.800 0.095 0.000 0.918 131 D HN 0.424 nan 8.370 nan 0.000 0.503 132 T N -0.710 113.816 114.554 -0.046 0.000 2.925 132 T HA -0.029 4.321 4.350 0.000 0.000 0.245 132 T C 1.955 176.593 174.700 -0.103 0.000 1.025 132 T CA 0.320 62.362 62.100 -0.096 0.000 1.149 132 T CB -0.183 68.649 68.868 -0.061 0.000 0.866 132 T HN -0.024 nan 8.240 nan 0.000 0.437 133 V N 1.976 121.855 119.914 -0.059 0.000 2.759 133 V HA -0.065 4.055 4.120 0.000 0.000 0.256 133 V C 2.475 178.532 176.094 -0.062 0.000 1.080 133 V CA 1.821 64.088 62.300 -0.055 0.000 1.101 133 V CB -0.444 31.366 31.823 -0.022 0.000 0.698 133 V HN 0.291 nan 8.190 nan 0.000 0.477 134 R N 1.708 122.179 120.500 -0.049 0.000 2.109 134 R HA -0.071 4.269 4.340 0.000 0.000 0.227 134 R C -0.018 176.221 176.300 -0.101 0.000 1.132 134 R CA 2.574 58.660 56.100 -0.023 0.000 0.907 134 R CB -1.713 28.619 30.300 0.054 0.000 0.825 134 R HN 0.469 nan 8.270 nan 0.000 0.432 135 P HA -0.177 nan 4.420 nan 0.000 0.217 135 P C 0.772 177.894 177.300 -0.297 0.000 1.148 135 P CA 2.072 64.841 63.100 -0.552 0.000 0.828 135 P CB -0.189 30.732 31.700 -1.297 0.000 0.783 136 A N -0.092 122.593 122.820 -0.226 0.000 1.978 136 A HA -0.131 4.189 4.320 0.000 0.000 0.220 136 A C 2.373 179.889 177.584 -0.115 0.000 1.170 136 A CA 1.383 53.327 52.037 -0.155 0.000 0.636 136 A CB -1.427 17.502 19.000 -0.119 0.000 0.810 136 A HN 0.189 nan 8.150 nan 0.000 0.448 137 L N -1.662 119.506 121.223 -0.091 0.000 2.307 137 L HA -0.058 4.282 4.340 0.000 0.000 0.211 137 L C 2.689 179.519 176.870 -0.066 0.000 1.099 137 L CA 0.611 55.414 54.840 -0.062 0.000 0.816 137 L CB -0.334 41.705 42.059 -0.035 0.000 0.952 137 L HN 0.437 nan 8.230 nan 0.000 0.455 138 Q N -0.017 119.749 119.800 -0.058 0.000 2.096 138 Q HA -0.043 4.297 4.340 0.000 0.000 0.197 138 Q C 2.026 177.961 176.000 -0.109 0.000 0.964 138 Q CA 1.225 57.007 55.803 -0.035 0.000 0.838 138 Q CB 0.298 29.090 28.738 0.091 0.000 0.906 138 Q HN 0.516 nan 8.270 nan 0.000 0.444 139 I N 0.017 120.496 120.570 -0.151 0.000 2.956 139 I HA -0.006 4.164 4.170 0.000 0.000 0.233 139 I C 1.163 176.981 176.117 -0.498 0.000 1.054 139 I CA 0.037 61.133 61.300 -0.341 0.000 1.456 139 I CB -0.051 37.802 38.000 -0.245 0.000 1.297 139 I HN -0.001 nan 8.210 nan 0.000 0.448 140 I N 0.878 121.264 120.570 -0.306 0.000 3.138 140 I HA 0.077 4.247 4.170 0.000 0.000 0.288 140 I C 0.189 176.242 176.117 -0.106 0.000 1.148 140 I CA 0.400 61.620 61.300 -0.133 0.000 1.315 140 I CB 0.436 38.409 38.000 -0.044 0.000 1.426 140 I HN 0.250 nan 8.210 nan 0.000 0.615 141 K N 0.434 120.811 120.400 -0.038 0.000 2.092 141 K HA 0.425 4.745 4.320 0.000 0.000 0.252 141 K C -0.944 175.649 176.600 -0.012 0.000 0.988 141 K CA -0.739 55.528 56.287 -0.034 0.000 0.837 141 K CB 1.502 33.984 32.500 -0.030 0.000 1.493 141 K HN 0.690 nan 8.250 nan 0.000 0.449 142 T N -0.121 114.428 114.554 -0.008 0.000 2.909 142 T HA 0.353 4.703 4.350 0.000 0.000 0.286 142 T C 0.213 174.917 174.700 0.006 0.000 1.002 142 T CA -0.808 61.291 62.100 -0.001 0.000 1.074 142 T CB 1.162 70.030 68.868 -0.000 0.000 0.984 142 T HN 0.272 nan 8.240 nan 0.000 0.495 143 K N 0.740 121.144 120.400 0.008 0.000 2.170 143 K HA 0.014 4.334 4.320 0.000 0.000 0.241 143 K C 1.590 178.195 176.600 0.009 0.000 1.071 143 K CA -0.268 56.025 56.287 0.010 0.000 0.822 143 K CB 0.135 32.640 32.500 0.009 0.000 1.097 143 K HN 0.855 nan 8.250 nan 0.000 0.522 144 E N 0.457 120.662 120.200 0.008 0.000 2.144 144 E HA -0.238 4.112 4.350 0.000 0.000 0.243 144 E C 0.969 177.572 176.600 0.006 0.000 1.043 144 E CA 2.407 58.812 56.400 0.007 0.000 0.952 144 E CB -0.601 29.102 29.700 0.006 0.000 0.849 144 E HN 0.726 nan 8.360 nan 0.000 0.522 145 G N -0.452 108.352 108.800 0.006 0.000 3.959 145 G HA2 0.434 4.394 3.960 0.000 0.000 0.298 145 G HA3 0.434 4.394 3.960 0.000 0.000 0.298 145 G C -0.914 173.989 174.900 0.006 0.000 1.211 145 G CA -0.076 45.027 45.100 0.005 0.000 1.001 145 G HN 0.159 nan 8.290 nan 0.000 0.561 146 V N 0.037 119.955 119.914 0.007 0.000 2.581 146 V HA 0.380 4.500 4.120 0.000 0.000 0.303 146 V C 0.446 176.544 176.094 0.006 0.000 1.041 146 V CA -0.670 61.634 62.300 0.008 0.000 0.907 146 V CB 1.974 33.802 31.823 0.010 0.000 0.994 146 V HN 0.377 nan 8.190 nan 0.000 0.442 147 K N 1.812 122.217 120.400 0.007 0.000 2.399 147 K HA 0.370 4.690 4.320 0.000 0.000 0.196 147 K C 0.042 176.646 176.600 0.007 0.000 1.103 147 K CA 0.147 56.437 56.287 0.006 0.000 0.986 147 K CB 0.662 33.166 32.500 0.006 0.000 0.952 147 K HN 0.514 nan 8.250 nan 0.000 0.541 148 K N 0.782 121.188 120.400 0.010 0.000 2.512 148 K HA 0.316 4.636 4.320 0.000 0.000 0.263 148 K C -0.953 175.657 176.600 0.016 0.000 0.966 148 K CA -0.696 55.598 56.287 0.013 0.000 0.851 148 K CB 2.293 34.803 32.500 0.017 0.000 1.395 148 K HN -0.153 nan 8.250 nan 0.000 0.440 149 T N 0.218 114.782 114.554 0.016 0.000 2.881 149 T HA 0.524 4.874 4.350 0.000 0.000 0.278 149 T C -0.207 174.511 174.700 0.031 0.000 0.982 149 T CA -0.864 61.247 62.100 0.019 0.000 0.989 149 T CB 1.126 70.000 68.868 0.010 0.000 1.058 149 T HN 0.643 nan 8.240 nan 0.000 0.529 150 S N -0.879 114.845 115.700 0.040 0.000 2.556 150 S HA 0.713 5.183 4.470 0.000 0.000 0.271 150 S C -0.474 174.166 174.600 0.066 0.000 1.135 150 S CA -1.252 56.983 58.200 0.059 0.000 0.858 150 S CB 1.737 64.978 63.200 0.068 0.000 1.114 150 S HN 1.083 nan 8.310 nan 0.000 0.468 151 G N 0.989 109.844 108.800 0.093 0.000 2.415 151 G HA2 0.574 4.534 3.960 0.000 0.000 0.317 151 G HA3 0.574 4.534 3.960 0.000 0.000 0.317 151 G C -0.098 174.911 174.900 0.182 0.000 1.152 151 G CA -0.645 44.517 45.100 0.103 0.000 0.956 151 G HN 1.247 nan 8.290 nan 0.000 0.458 152 V N 1.019 121.009 119.914 0.126 0.000 3.134 152 V HA 0.897 5.017 4.120 0.000 0.000 0.313 152 V C -0.960 175.226 176.094 0.153 0.000 1.069 152 V CA -1.181 61.236 62.300 0.195 0.000 1.048 152 V CB 1.525 33.425 31.823 0.127 0.000 1.119 152 V HN 0.378 nan 8.190 nan 0.000 0.461 153 F N 1.559 121.451 119.950 -0.097 0.000 2.569 153 F HA 0.695 5.222 4.527 0.000 0.000 0.312 153 F C -0.326 175.327 175.800 -0.246 0.000 1.109 153 F CA -0.809 57.052 58.000 -0.231 0.000 0.919 153 F CB 1.861 40.612 39.000 -0.416 0.000 1.211 153 F HN 0.375 nan 8.300 nan 0.000 0.446 154 I N 4.904 125.368 120.570 -0.176 0.000 2.315 154 I HA 0.334 4.504 4.170 0.000 0.000 0.291 154 I C -0.452 175.534 176.117 -0.219 0.000 1.006 154 I CA -0.163 60.958 61.300 -0.298 0.000 1.265 154 I CB 0.612 38.262 38.000 -0.583 0.000 1.387 154 I HN 0.272 nan 8.210 nan 0.000 0.475 155 M N 5.922 125.384 119.600 -0.230 0.000 2.205 155 M HA 0.727 5.207 4.480 0.000 0.000 0.344 155 M C -0.333 175.958 176.300 -0.015 0.000 1.085 155 M CA -0.651 54.540 55.300 -0.182 0.000 1.001 155 M CB 1.268 33.551 32.600 -0.527 0.000 1.626 155 M HN 0.662 nan 8.290 nan 0.000 0.442 156 A N 3.865 126.755 122.820 0.116 0.000 2.455 156 A HA 0.865 5.185 4.320 0.000 0.000 0.300 156 A C -0.772 176.761 177.584 -0.086 0.000 1.040 156 A CA -0.763 51.280 52.037 0.010 0.000 0.697 156 A CB 2.153 21.085 19.000 -0.113 0.000 1.265 156 A HN 0.807 nan 8.150 nan 0.000 0.407 157 R N 2.217 122.542 120.500 -0.291 0.000 2.605 157 R HA 0.483 4.823 4.340 0.000 0.000 0.291 157 R C 0.620 176.735 176.300 -0.309 0.000 1.226 157 R CA 0.692 56.476 56.100 -0.526 0.000 0.981 157 R CB 0.914 30.363 30.300 -1.420 0.000 1.215 157 R HN 2.362 nan 8.270 nan 0.000 0.428 158 G N 3.941 112.625 108.800 -0.194 0.000 2.602 158 G HA2 -0.375 3.585 3.960 0.000 0.000 0.310 158 G HA3 -0.375 3.585 3.960 0.000 0.000 0.310 158 G C 0.513 175.358 174.900 -0.092 0.000 1.183 158 G CA 0.497 45.526 45.100 -0.119 0.000 0.979 158 G HN 0.605 nan 8.290 nan 0.000 0.545 159 E N 1.973 122.134 120.200 -0.064 0.000 2.230 159 E HA 0.085 4.436 4.350 0.000 0.000 0.192 159 E C 1.279 177.844 176.600 -0.058 0.000 0.987 159 E CA 0.556 56.931 56.400 -0.041 0.000 0.841 159 E CB -0.145 29.550 29.700 -0.009 0.000 0.783 159 E HN 0.720 nan 8.360 nan 0.000 0.481 160 E N 1.586 121.742 120.200 -0.073 0.000 2.480 160 E HA 0.005 4.355 4.350 0.000 0.000 0.258 160 E C -0.269 176.142 176.600 -0.315 0.000 0.984 160 E CA 0.567 56.875 56.400 -0.154 0.000 0.930 160 E CB 0.342 30.045 29.700 0.004 0.000 0.936 160 E HN 0.051 nan 8.360 nan 0.000 0.466 161 Q N 2.606 122.102 119.800 -0.506 0.000 2.269 161 Q HA 0.363 4.703 4.340 0.000 0.000 0.263 161 Q C -1.399 174.409 176.000 -0.319 0.000 0.983 161 Q CA -0.407 55.178 55.803 -0.365 0.000 0.777 161 Q CB 1.453 30.113 28.738 -0.131 0.000 1.273 161 Q HN 0.503 nan 8.270 nan 0.000 0.440 162 Y N -0.252 120.141 120.300 0.155 0.000 2.634 162 Y HA 0.759 5.309 4.550 0.000 0.000 0.340 162 Y C -0.278 175.716 175.900 0.157 0.000 1.058 162 Y CA -1.482 56.776 58.100 0.263 0.000 1.081 162 Y CB 1.719 40.439 38.460 0.434 0.000 1.295 162 Y HN 0.221 nan 8.280 nan 0.000 0.487 163 V N 1.972 122.206 119.914 0.533 0.000 2.540 163 V HA 0.376 4.496 4.120 0.000 0.000 0.302 163 V C -0.940 175.611 176.094 0.761 0.000 1.035 163 V CA -0.974 61.562 62.300 0.393 0.000 0.873 163 V CB 1.598 33.575 31.823 0.257 0.000 0.992 163 V HN 0.588 nan 8.190 nan 0.000 0.428 164 F N 2.612 122.719 119.950 0.262 0.000 2.444 164 F HA 0.662 5.189 4.527 0.000 0.000 0.342 164 F C 0.682 176.637 175.800 0.258 0.000 1.121 164 F CA -1.019 57.173 58.000 0.320 0.000 0.997 164 F CB 1.719 40.792 39.000 0.121 0.000 1.130 164 F HN 0.577 nan 8.300 nan 0.000 0.454 165 A N 3.286 126.389 122.820 0.471 0.000 2.396 165 A HA 0.197 4.517 4.320 0.000 0.000 0.279 165 A C -0.103 177.621 177.584 0.233 0.000 1.165 165 A CA -0.360 51.862 52.037 0.310 0.000 0.824 165 A CB -0.139 19.011 19.000 0.250 0.000 1.100 165 A HN 0.826 nan 8.150 nan 0.000 0.516 166 D N 1.277 121.781 120.400 0.175 0.000 3.359 166 D HA -0.169 4.471 4.640 0.000 0.000 0.212 166 D C 0.295 176.631 176.300 0.060 0.000 1.160 166 D CA 1.038 55.113 54.000 0.126 0.000 1.008 166 D CB -0.901 39.960 40.800 0.103 0.000 0.809 166 D HN 0.567 nan 8.370 nan 0.000 0.387 167 C N 2.047 121.368 119.300 0.036 0.000 2.760 167 C HA 0.752 5.212 4.460 0.000 0.000 0.293 167 C C 1.537 176.554 174.990 0.044 0.000 1.383 167 C CA 0.129 59.087 59.018 -0.101 0.000 1.771 167 C CB -0.693 26.820 27.740 -0.378 0.000 2.353 167 C HN 0.660 nan 8.230 nan 0.000 0.578 168 A N -0.113 122.786 122.820 0.132 0.000 1.704 168 A HA 0.332 4.652 4.320 0.000 0.000 0.205 168 A C 1.366 179.013 177.584 0.105 0.000 1.837 168 A CA 0.365 52.501 52.037 0.165 0.000 1.364 168 A CB -0.038 19.126 19.000 0.274 0.000 1.377 168 A HN 0.158 nan 8.150 nan 0.000 0.390 169 I N 0.483 121.106 120.570 0.088 0.000 3.233 169 I HA 0.056 4.226 4.170 0.000 0.000 0.228 169 I C 0.711 176.859 176.117 0.051 0.000 1.039 169 I CA 0.523 61.860 61.300 0.062 0.000 1.455 169 I CB -1.561 36.471 38.000 0.052 0.000 1.311 169 I HN 0.275 nan 8.210 nan 0.000 0.437 170 N N 2.489 121.218 118.700 0.049 0.000 2.414 170 N HA -0.013 4.727 4.740 0.000 0.000 0.268 170 N C 0.901 176.435 175.510 0.041 0.000 1.286 170 N CA 0.265 53.340 53.050 0.042 0.000 0.896 170 N CB 0.888 39.401 38.487 0.043 0.000 1.093 170 N HN 0.204 nan 8.380 nan 0.000 0.480 171 I N 2.394 122.985 120.570 0.035 0.000 2.141 171 I HA -0.125 4.045 4.170 0.000 0.000 0.236 171 I C 1.079 177.217 176.117 0.034 0.000 1.071 171 I CA 0.947 62.267 61.300 0.033 0.000 1.345 171 I CB -0.110 37.907 38.000 0.029 0.000 1.066 171 I HN 0.561 nan 8.210 nan 0.000 0.406 172 A N 2.156 124.996 122.820 0.032 0.000 2.938 172 A HA 0.430 4.750 4.320 0.000 0.000 0.344 172 A C -2.343 175.260 177.584 0.031 0.000 1.142 172 A CA -1.291 50.766 52.037 0.033 0.000 0.841 172 A CB -0.636 18.381 19.000 0.030 0.000 1.083 172 A HN 0.047 nan 8.150 nan 0.000 0.479 173 P HA 0.255 nan 4.420 nan 0.000 0.269 173 P C -0.860 176.455 177.300 0.024 0.000 1.209 173 P CA 0.242 63.361 63.100 0.030 0.000 0.776 173 P CB 1.181 32.903 31.700 0.038 0.000 0.876 174 D N -0.304 120.107 120.400 0.018 0.000 2.569 174 D HA 0.210 4.850 4.640 0.000 0.000 0.266 174 D C 1.208 177.512 176.300 0.007 0.000 1.164 174 D CA -0.770 53.238 54.000 0.012 0.000 1.071 174 D CB -0.153 40.654 40.800 0.011 0.000 1.183 174 D HN 0.089 nan 8.370 nan 0.000 0.613 175 S N -0.859 114.842 115.700 0.001 0.000 2.378 175 S HA -0.242 4.228 4.470 0.000 0.000 0.229 175 S C 1.725 176.323 174.600 -0.003 0.000 1.052 175 S CA 1.411 59.608 58.200 -0.005 0.000 1.084 175 S CB -0.435 62.762 63.200 -0.007 0.000 0.950 175 S HN 0.483 nan 8.310 nan 0.000 0.440 176 Q N 0.935 120.735 119.800 0.000 0.000 2.096 176 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 176 Q C 1.833 177.836 176.000 0.005 0.000 0.982 176 Q CA 1.344 57.148 55.803 0.002 0.000 0.850 176 Q CB -0.702 28.038 28.738 0.003 0.000 0.901 176 Q HN 0.534 nan 8.270 nan 0.000 0.422 177 D N 0.096 120.502 120.400 0.009 0.000 2.084 177 D HA -0.142 4.498 4.640 0.000 0.000 0.194 177 D C 2.032 178.342 176.300 0.017 0.000 0.990 177 D CA 0.587 54.596 54.000 0.015 0.000 0.826 177 D CB -0.144 40.668 40.800 0.020 0.000 0.971 177 D HN 0.135 nan 8.370 nan 0.000 0.453 178 L N 1.076 122.308 121.223 0.014 0.000 2.013 178 L HA -0.174 4.166 4.340 0.000 0.000 0.212 178 L C 2.578 179.450 176.870 0.003 0.000 1.073 178 L CA 1.428 56.276 54.840 0.012 0.000 0.753 178 L CB -1.567 40.492 42.059 -0.000 0.000 0.890 178 L HN -0.032 nan 8.230 nan 0.000 0.432 179 A N -0.359 122.458 122.820 -0.005 0.000 1.908 179 A HA -0.273 4.047 4.320 0.000 0.000 0.218 179 A C 2.356 179.939 177.584 -0.003 0.000 1.181 179 A CA 1.999 54.029 52.037 -0.011 0.000 0.627 179 A CB -0.535 18.457 19.000 -0.012 0.000 0.818 179 A HN 0.531 nan 8.150 nan 0.000 0.445 180 E N -0.332 119.872 120.200 0.006 0.000 2.047 180 E HA -0.147 4.203 4.350 0.000 0.000 0.191 180 E C 1.871 178.485 176.600 0.022 0.000 0.987 180 E CA 1.158 57.566 56.400 0.013 0.000 0.799 180 E CB -0.155 29.554 29.700 0.014 0.000 0.752 180 E HN 0.501 nan 8.360 nan 0.000 0.449 181 I N 1.492 122.080 120.570 0.030 0.000 2.194 181 I HA -0.285 3.885 4.170 0.000 0.000 0.246 181 I C 2.557 178.703 176.117 0.047 0.000 1.093 181 I CA 1.475 62.804 61.300 0.048 0.000 1.355 181 I CB -1.616 36.421 38.000 0.062 0.000 1.046 181 I HN 0.208 nan 8.210 nan 0.000 0.413 182 A N 1.267 124.103 122.820 0.026 0.000 1.877 182 A HA -0.153 4.167 4.320 0.000 0.000 0.216 182 A C 2.264 179.856 177.584 0.012 0.000 1.186 182 A CA 1.255 53.299 52.037 0.011 0.000 0.620 182 A CB -0.558 18.428 19.000 -0.023 0.000 0.822 182 A HN 0.251 nan 8.150 nan 0.000 0.443 183 I N -0.186 120.389 120.570 0.008 0.000 2.179 183 I HA -0.181 3.989 4.170 0.000 0.000 0.242 183 I C 2.451 178.583 176.117 0.025 0.000 1.088 183 I CA 1.783 63.089 61.300 0.010 0.000 1.357 183 I CB -1.454 36.550 38.000 0.006 0.000 1.051 183 I HN 0.314 nan 8.210 nan 0.000 0.409 184 E N 0.950 121.169 120.200 0.032 0.000 2.051 184 E HA -0.134 4.216 4.350 0.000 0.000 0.192 184 E C 2.432 179.068 176.600 0.060 0.000 0.991 184 E CA 1.489 57.915 56.400 0.042 0.000 0.799 184 E CB -0.174 29.552 29.700 0.042 0.000 0.748 184 E HN 0.284 nan 8.360 nan 0.000 0.449 185 S N 0.200 115.942 115.700 0.070 0.000 2.370 185 S HA -0.235 4.235 4.470 0.000 0.000 0.226 185 S C 2.034 176.689 174.600 0.093 0.000 1.033 185 S CA 1.123 59.380 58.200 0.096 0.000 1.011 185 S CB -0.506 62.763 63.200 0.114 0.000 0.852 185 S HN 0.462 nan 8.310 nan 0.000 0.457 186 A N 2.428 125.287 122.820 0.065 0.000 1.883 186 A HA -0.208 4.112 4.320 0.000 0.000 0.217 186 A C 2.033 179.657 177.584 0.067 0.000 1.186 186 A CA 1.800 53.871 52.037 0.056 0.000 0.624 186 A CB -0.876 18.140 19.000 0.025 0.000 0.822 186 A HN 0.597 nan 8.150 nan 0.000 0.444 187 N N -0.819 117.917 118.700 0.060 0.000 2.142 187 N HA -0.132 4.608 4.740 0.000 0.000 0.186 187 N C 1.625 177.188 175.510 0.087 0.000 1.023 187 N CA 1.908 54.994 53.050 0.060 0.000 0.852 187 N CB -0.196 38.317 38.487 0.044 0.000 0.998 187 N HN 0.417 nan 8.380 nan 0.000 0.424 188 T N 0.898 115.516 114.554 0.107 0.000 2.759 188 T HA -0.069 4.281 4.350 0.000 0.000 0.269 188 T C 1.912 176.758 174.700 0.243 0.000 1.042 188 T CA 1.299 63.493 62.100 0.158 0.000 1.140 188 T CB -0.395 68.567 68.868 0.157 0.000 0.864 188 T HN 0.428 nan 8.240 nan 0.000 0.455 189 A N 1.628 124.568 122.820 0.200 0.000 2.019 189 A HA -0.121 4.199 4.320 0.000 0.000 0.219 189 A C 2.265 179.985 177.584 0.226 0.000 1.164 189 A CA 1.168 53.339 52.037 0.223 0.000 0.644 189 A CB -0.307 18.783 19.000 0.150 0.000 0.805 189 A HN 0.285 nan 8.150 nan 0.000 0.449 190 K N -0.866 119.626 120.400 0.153 0.000 2.097 190 K HA -0.097 4.223 4.320 0.000 0.000 0.206 190 K C 1.940 178.593 176.600 0.088 0.000 1.049 190 K CA 1.387 57.736 56.287 0.103 0.000 0.933 190 K CB -0.408 32.130 32.500 0.063 0.000 0.717 190 K HN 0.663 nan 8.250 nan 0.000 0.442 191 M N -0.136 119.514 119.600 0.083 0.000 2.267 191 M HA -0.123 4.357 4.480 0.000 0.000 0.263 191 M C 0.490 176.666 176.300 -0.208 0.000 1.063 191 M CA 1.561 56.815 55.300 -0.076 0.000 1.090 191 M CB 0.084 32.598 32.600 -0.142 0.000 1.392 191 M HN -0.057 nan 8.290 nan 0.000 0.422 192 F N 0.631 120.598 119.950 0.028 0.000 2.639 192 F HA 0.163 4.690 4.527 0.000 0.000 0.300 192 F C 0.151 175.963 175.800 0.019 0.000 1.109 192 F CA -0.468 57.544 58.000 0.020 0.000 1.335 192 F CB -0.086 38.921 39.000 0.010 0.000 1.014 192 F HN 0.113 nan 8.300 nan 0.000 0.537 193 D N 1.012 121.492 120.400 0.133 0.000 2.723 193 D HA -0.184 4.456 4.640 0.000 0.000 0.236 193 D C -0.219 176.147 176.300 0.109 0.000 1.138 193 D CA 0.606 54.662 54.000 0.093 0.000 0.676 193 D CB -0.950 39.889 40.800 0.065 0.000 1.069 193 D HN 0.100 nan 8.370 nan 0.000 0.430 194 I N 0.375 121.026 120.570 0.134 0.000 2.437 194 I HA 0.228 4.398 4.170 0.000 0.000 0.298 194 I C 0.865 177.039 176.117 0.095 0.000 0.984 194 I CA -0.601 60.772 61.300 0.121 0.000 1.214 194 I CB 1.762 39.849 38.000 0.146 0.000 1.365 194 I HN -0.182 nan 8.210 nan 0.000 0.469 195 E N 7.726 127.974 120.200 0.080 0.000 2.001 195 E HA 0.344 4.694 4.350 0.000 0.000 0.279 195 E C -2.412 174.219 176.600 0.052 0.000 1.045 195 E CA -2.195 54.240 56.400 0.057 0.000 0.833 195 E CB 0.608 30.335 29.700 0.045 0.000 1.077 195 E HN 0.175 nan 8.360 nan 0.000 0.397 196 P HA -0.060 nan 4.420 nan 0.000 0.259 196 P C -0.890 176.404 177.300 -0.011 0.000 1.163 196 P CA 0.616 63.731 63.100 0.025 0.000 0.760 196 P CB 0.394 32.107 31.700 0.022 0.000 0.762 197 R N 2.521 122.996 120.500 -0.041 0.000 2.855 197 R HA 0.240 4.580 4.340 0.000 0.000 0.261 197 R C -1.061 175.126 176.300 -0.189 0.000 1.826 197 R CA -0.570 55.471 56.100 -0.098 0.000 1.435 197 R CB 0.945 31.197 30.300 -0.080 0.000 1.383 197 R HN 0.227 nan 8.270 nan 0.000 0.583 198 V N 1.442 121.245 119.914 -0.185 0.000 2.686 198 V HA 0.517 4.637 4.120 0.000 0.000 0.295 198 V C 0.467 176.338 176.094 -0.372 0.000 1.055 198 V CA -0.321 61.833 62.300 -0.244 0.000 1.050 198 V CB 1.489 33.217 31.823 -0.158 0.000 0.984 198 V HN 0.678 nan 8.190 nan 0.000 0.482 199 A N 6.267 128.816 122.820 -0.452 0.000 2.385 199 A HA 0.719 5.039 4.320 0.000 0.000 0.290 199 A C -0.517 176.830 177.584 -0.396 0.000 1.094 199 A CA -0.691 51.008 52.037 -0.564 0.000 0.729 199 A CB 1.036 19.652 19.000 -0.639 0.000 1.194 199 A HN 0.675 nan 8.150 nan 0.000 0.442 200 M N 4.300 123.683 119.600 -0.363 0.000 2.193 200 M HA 0.256 4.736 4.480 0.000 0.000 0.342 200 M C -0.395 175.795 176.300 -0.184 0.000 1.413 200 M CA 0.339 55.506 55.300 -0.223 0.000 1.191 200 M CB -0.545 31.950 32.600 -0.174 0.000 1.633 200 M HN 0.532 nan 8.290 nan 0.000 0.458 201 L N 1.635 122.746 121.223 -0.187 0.000 2.436 201 L HA 0.518 4.858 4.340 0.000 0.000 0.265 201 L C 0.816 177.604 176.870 -0.135 0.000 1.168 201 L CA -0.014 54.733 54.840 -0.154 0.000 0.815 201 L CB 1.058 42.935 42.059 -0.302 0.000 1.109 201 L HN 0.838 nan 8.230 nan 0.000 0.462 202 S N -0.054 115.579 115.700 -0.111 0.000 2.755 202 S HA 0.447 4.917 4.470 0.000 0.000 0.286 202 S C -0.593 173.935 174.600 -0.120 0.000 1.207 202 S CA -0.561 57.510 58.200 -0.214 0.000 0.892 202 S CB 0.861 63.851 63.200 -0.350 0.000 1.240 202 S HN 0.440 nan 8.310 nan 0.000 0.525 203 F N 1.959 121.920 119.950 0.018 0.000 2.647 203 F HA 0.706 5.233 4.527 0.000 0.000 0.300 203 F C 0.195 176.003 175.800 0.013 0.000 1.106 203 F CA -0.208 57.802 58.000 0.016 0.000 1.313 203 F CB -0.379 38.627 39.000 0.011 0.000 1.007 203 F HN 0.492 nan 8.300 nan 0.000 0.536 204 S N -1.145 114.573 115.700 0.031 0.000 2.570 204 S HA 0.715 5.185 4.470 0.000 0.000 0.270 204 S C -0.862 173.730 174.600 -0.015 0.000 1.149 204 S CA -0.573 57.662 58.200 0.058 0.000 0.837 204 S CB 1.726 64.973 63.200 0.078 0.000 1.124 204 S HN 0.069 nan 8.310 nan 0.000 0.465 205 T N 2.348 116.883 114.554 -0.032 0.000 2.792 205 T HA 0.488 4.838 4.350 0.000 0.000 0.280 205 T C -0.497 174.158 174.700 -0.074 0.000 0.990 205 T CA -0.930 61.115 62.100 -0.092 0.000 0.960 205 T CB 1.005 69.735 68.868 -0.230 0.000 0.939 205 T HN 0.769 nan 8.240 nan 0.000 0.439 206 K N 2.151 122.536 120.400 -0.024 0.000 3.333 206 K HA -0.285 4.035 4.320 0.000 0.000 0.267 206 K C 1.132 177.723 176.600 -0.014 0.000 0.863 206 K CA 0.816 57.103 56.287 0.000 0.000 0.646 206 K CB -1.584 30.915 32.500 -0.002 0.000 1.499 206 K HN 1.170 nan 8.250 nan 0.000 0.461 207 G N -1.787 107.006 108.800 -0.011 0.000 2.480 207 G HA2 -0.268 3.692 3.960 0.000 0.000 0.193 207 G HA3 -0.268 3.692 3.960 0.000 0.000 0.193 207 G C 0.988 175.893 174.900 0.008 0.000 1.004 207 G CA 0.135 45.233 45.100 -0.003 0.000 0.696 207 G HN 0.262 nan 8.290 nan 0.000 0.478 208 S N 0.488 116.191 115.700 0.006 0.000 2.412 208 S HA 0.027 4.497 4.470 0.000 0.000 0.246 208 S C 1.433 176.066 174.600 0.055 0.000 1.073 208 S CA 2.271 60.486 58.200 0.025 0.000 1.186 208 S CB -0.287 62.934 63.200 0.035 0.000 1.084 208 S HN 1.917 nan 8.310 nan 0.000 0.434 209 A N 0.424 123.299 122.820 0.093 0.000 2.365 209 A HA 0.685 5.005 4.320 0.000 0.000 0.318 209 A C -0.377 177.273 177.584 0.109 0.000 1.091 209 A CA -0.604 51.515 52.037 0.137 0.000 0.763 209 A CB 1.168 20.340 19.000 0.287 0.000 1.248 209 A HN 0.166 nan 8.150 nan 0.000 0.442 210 K N 1.733 122.189 120.400 0.094 0.000 2.507 210 K HA 0.537 4.857 4.320 0.000 0.000 0.253 210 K C -0.790 175.861 176.600 0.084 0.000 0.969 210 K CA -0.055 56.271 56.287 0.066 0.000 0.908 210 K CB 1.459 33.982 32.500 0.038 0.000 1.127 210 K HN 0.958 nan 8.250 nan 0.000 0.437 211 S N 0.767 116.527 115.700 0.100 0.000 2.794 211 S HA 0.337 4.808 4.470 0.000 0.000 0.299 211 S C 0.397 175.043 174.600 0.076 0.000 1.179 211 S CA -0.803 57.464 58.200 0.112 0.000 0.838 211 S CB 1.178 64.501 63.200 0.205 0.000 1.206 211 S HN 0.386 nan 8.310 nan 0.000 0.523 212 D N 0.893 121.338 120.400 0.074 0.000 2.117 212 D HA -0.066 4.574 4.640 0.000 0.000 0.197 212 D C 1.498 177.818 176.300 0.034 0.000 0.987 212 D CA 1.527 55.554 54.000 0.046 0.000 0.829 212 D CB -0.292 40.535 40.800 0.045 0.000 0.961 212 D HN 0.630 nan 8.370 nan 0.000 0.460 213 E N 0.036 120.277 120.200 0.069 0.000 2.118 213 E HA -0.147 4.203 4.350 0.000 0.000 0.195 213 E C 2.225 178.746 176.600 -0.132 0.000 0.992 213 E CA 1.734 58.146 56.400 0.019 0.000 0.804 213 E CB -0.381 29.415 29.700 0.160 0.000 0.741 213 E HN 0.435 nan 8.360 nan 0.000 0.458 214 T N -1.680 112.780 114.554 -0.156 0.000 2.896 214 T HA -0.045 4.305 4.350 0.000 0.000 0.263 214 T C 1.825 176.463 174.700 -0.105 0.000 1.050 214 T CA 0.937 62.904 62.100 -0.220 0.000 1.140 214 T CB -0.102 68.661 68.868 -0.175 0.000 0.877 214 T HN -0.100 nan 8.240 nan 0.000 0.457 215 E N 1.505 121.675 120.200 -0.050 0.000 2.150 215 E HA 0.009 4.359 4.350 0.000 0.000 0.193 215 E C 2.132 178.713 176.600 -0.031 0.000 0.985 215 E CA 0.851 57.234 56.400 -0.029 0.000 0.814 215 E CB -0.276 29.419 29.700 -0.008 0.000 0.752 215 E HN 0.669 nan 8.360 nan 0.000 0.466 216 K N 0.006 120.386 120.400 -0.032 0.000 2.044 216 K HA -0.167 4.153 4.320 0.000 0.000 0.210 216 K C 1.845 178.422 176.600 -0.037 0.000 1.049 216 K CA 1.741 58.013 56.287 -0.026 0.000 0.927 216 K CB -0.126 32.363 32.500 -0.019 0.000 0.713 216 K HN 0.040 nan 8.250 nan 0.000 0.443 217 V N 1.200 121.077 119.914 -0.062 0.000 2.323 217 V HA -0.191 3.929 4.120 0.000 0.000 0.244 217 V C 2.518 178.577 176.094 -0.058 0.000 1.041 217 V CA 1.806 64.064 62.300 -0.069 0.000 1.025 217 V CB -0.748 31.013 31.823 -0.103 0.000 0.656 217 V HN 0.530 nan 8.190 nan 0.000 0.451 218 A N 0.222 123.010 122.820 -0.054 0.000 1.892 218 A HA -0.315 4.005 4.320 0.000 0.000 0.218 218 A C 1.980 179.546 177.584 -0.030 0.000 1.188 218 A CA 2.371 54.387 52.037 -0.036 0.000 0.631 218 A CB -0.766 18.217 19.000 -0.028 0.000 0.822 218 A HN 0.546 nan 8.150 nan 0.000 0.447 219 D N -0.203 120.182 120.400 -0.026 0.000 2.144 219 D HA -0.022 4.618 4.640 0.000 0.000 0.199 219 D C 2.208 178.494 176.300 -0.023 0.000 0.984 219 D CA 1.394 55.382 54.000 -0.020 0.000 0.834 219 D CB -0.455 40.336 40.800 -0.015 0.000 0.955 219 D HN 0.447 nan 8.370 nan 0.000 0.465 220 A N 0.558 123.361 122.820 -0.029 0.000 1.940 220 A HA -0.151 4.169 4.320 0.000 0.000 0.219 220 A C 2.481 180.042 177.584 -0.038 0.000 1.176 220 A CA 1.273 53.292 52.037 -0.030 0.000 0.631 220 A CB -0.648 18.331 19.000 -0.034 0.000 0.814 220 A HN 0.167 nan 8.150 nan 0.000 0.446 221 V N 0.301 120.187 119.914 -0.047 0.000 2.427 221 V HA -0.225 3.895 4.120 0.000 0.000 0.248 221 V C 2.486 178.555 176.094 -0.041 0.000 1.051 221 V CA 1.998 64.264 62.300 -0.057 0.000 1.048 221 V CB -0.645 31.140 31.823 -0.064 0.000 0.666 221 V HN 0.418 nan 8.190 nan 0.000 0.456 222 K N 0.343 120.725 120.400 -0.030 0.000 1.991 222 K HA -0.113 4.207 4.320 0.000 0.000 0.212 222 K C 2.094 178.682 176.600 -0.021 0.000 1.049 222 K CA 1.833 58.107 56.287 -0.022 0.000 0.932 222 K CB -0.675 31.815 32.500 -0.016 0.000 0.717 222 K HN 0.426 nan 8.250 nan 0.000 0.441 223 I N 1.251 121.809 120.570 -0.019 0.000 2.118 223 I HA -0.336 3.834 4.170 0.000 0.000 0.241 223 I C 2.600 178.707 176.117 -0.018 0.000 1.070 223 I CA 1.598 62.888 61.300 -0.016 0.000 1.327 223 I CB -0.619 37.373 38.000 -0.013 0.000 1.034 223 I HN 0.107 nan 8.210 nan 0.000 0.405 224 A N 0.780 123.586 122.820 -0.024 0.000 1.865 224 A HA -0.244 4.076 4.320 0.000 0.000 0.217 224 A C 2.363 179.930 177.584 -0.028 0.000 1.191 224 A CA 1.896 53.917 52.037 -0.027 0.000 0.623 224 A CB -0.583 18.394 19.000 -0.038 0.000 0.826 224 A HN 0.345 nan 8.150 nan 0.000 0.444 225 K N -0.912 119.468 120.400 -0.032 0.000 2.147 225 K HA -0.143 4.177 4.320 0.000 0.000 0.205 225 K C 2.126 178.713 176.600 -0.021 0.000 1.049 225 K CA 1.248 57.517 56.287 -0.030 0.000 0.936 225 K CB -0.035 32.446 32.500 -0.032 0.000 0.722 225 K HN 0.494 nan 8.250 nan 0.000 0.446 226 E N 1.020 121.209 120.200 -0.017 0.000 2.051 226 E HA -0.137 4.213 4.350 0.000 0.000 0.189 226 E C 1.925 178.518 176.600 -0.011 0.000 0.979 226 E CA 0.980 57.372 56.400 -0.013 0.000 0.803 226 E CB 0.193 29.887 29.700 -0.011 0.000 0.761 226 E HN 0.000 nan 8.360 nan 0.000 0.451 227 K N 0.302 120.695 120.400 -0.011 0.000 2.148 227 K HA -0.042 4.278 4.320 0.000 0.000 0.204 227 K C 0.062 176.657 176.600 -0.008 0.000 1.050 227 K CA 0.987 57.269 56.287 -0.008 0.000 0.942 227 K CB 0.112 32.607 32.500 -0.007 0.000 0.724 227 K HN 0.052 nan 8.250 nan 0.000 0.446 228 A N 1.044 123.856 122.820 -0.012 0.000 3.216 228 A HA 0.361 4.681 4.320 0.000 0.000 0.321 228 A C -2.273 175.302 177.584 -0.015 0.000 1.042 228 A CA -1.097 50.933 52.037 -0.012 0.000 0.838 228 A CB 1.019 20.012 19.000 -0.011 0.000 1.136 228 A HN -0.068 nan 8.150 nan 0.000 0.483 229 P HA -0.264 nan 4.420 nan 0.000 0.216 229 P C 1.091 178.381 177.300 -0.016 0.000 1.167 229 P CA 2.149 65.240 63.100 -0.015 0.000 0.914 229 P CB 0.270 31.964 31.700 -0.011 0.000 0.793 230 E N -0.617 119.575 120.200 -0.012 0.000 2.265 230 E HA -0.089 4.261 4.350 0.000 0.000 0.196 230 E C 0.962 177.553 176.600 -0.016 0.000 0.996 230 E CA 0.343 56.736 56.400 -0.012 0.000 0.832 230 E CB -1.197 28.499 29.700 -0.007 0.000 0.756 230 E HN 0.196 nan 8.360 nan 0.000 0.491 231 L N 2.598 123.810 121.223 -0.019 0.000 2.418 231 L HA 0.093 4.433 4.340 0.000 0.000 0.274 231 L C -0.639 176.207 176.870 -0.040 0.000 1.135 231 L CA 0.491 55.316 54.840 -0.025 0.000 0.870 231 L CB 0.333 42.377 42.059 -0.025 0.000 1.154 231 L HN 0.013 nan 8.230 nan 0.000 0.462 232 T N 7.601 122.130 114.554 -0.043 0.000 2.840 232 T HA 0.354 4.704 4.350 0.000 0.000 0.276 232 T C -0.076 174.567 174.700 -0.096 0.000 0.912 232 T CA -0.135 61.930 62.100 -0.059 0.000 1.116 232 T CB -0.548 68.290 68.868 -0.050 0.000 0.895 232 T HN 0.470 nan 8.240 nan 0.000 0.570 233 L N 1.156 122.312 121.223 -0.112 0.000 2.565 233 L HA 0.757 5.097 4.340 0.000 0.000 0.261 233 L C -1.614 175.142 176.870 -0.191 0.000 0.932 233 L CA -0.680 54.055 54.840 -0.174 0.000 0.878 233 L CB 2.191 44.158 42.059 -0.153 0.000 1.333 233 L HN 0.192 nan 8.230 nan 0.000 0.409 234 D N 1.468 121.685 120.400 -0.306 0.000 2.423 234 D HA 0.855 5.495 4.640 0.000 0.000 0.235 234 D C -0.872 175.131 176.300 -0.495 0.000 1.011 234 D CA 0.047 53.877 54.000 -0.284 0.000 0.963 234 D CB 2.862 43.561 40.800 -0.167 0.000 1.349 234 D HN 1.035 nan 8.370 nan 0.000 0.508 235 G N -0.040 108.590 108.800 -0.283 0.000 2.690 235 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 235 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 235 G C -0.924 173.994 174.900 0.030 0.000 1.403 235 G CA -0.490 44.452 45.100 -0.264 0.000 0.864 235 G HN 0.538 nan 8.290 nan 0.000 0.480 236 E N -0.330 119.890 120.200 0.034 0.000 2.300 236 E HA -0.157 4.193 4.350 0.000 0.000 0.238 236 E C -1.378 175.401 176.600 0.299 0.000 1.186 236 E CA -0.104 56.344 56.400 0.081 0.000 0.717 236 E CB -1.351 28.367 29.700 0.031 0.000 1.212 236 E HN 0.399 nan 8.360 nan 0.000 0.415 237 F N 0.402 120.287 119.950 -0.108 0.000 2.497 237 F HA 0.472 4.999 4.527 0.000 0.000 0.331 237 F C 1.273 177.032 175.800 -0.068 0.000 1.060 237 F CA -1.101 56.847 58.000 -0.087 0.000 0.989 237 F CB 1.482 40.423 39.000 -0.099 0.000 1.245 237 F HN 0.101 nan 8.300 nan 0.000 0.486 238 Q N 0.300 120.170 119.800 0.117 0.000 2.204 238 Q HA 0.191 4.531 4.340 0.000 0.000 0.254 238 Q C 0.366 176.452 176.000 0.144 0.000 0.981 238 Q CA -0.825 55.040 55.803 0.102 0.000 0.897 238 Q CB 1.480 30.258 28.738 0.068 0.000 1.273 238 Q HN 0.639 nan 8.270 nan 0.000 0.464 239 F N 1.533 121.493 119.950 0.015 0.000 2.202 239 F HA -0.272 4.255 4.527 0.000 0.000 0.301 239 F C 1.288 177.160 175.800 0.120 0.000 1.082 239 F CA 1.791 59.806 58.000 0.026 0.000 1.313 239 F CB 0.067 39.018 39.000 -0.082 0.000 1.024 239 F HN 0.661 nan 8.300 nan 0.000 0.495 240 D N 0.414 120.852 120.400 0.064 0.000 2.120 240 D HA -0.272 4.368 4.640 0.000 0.000 0.191 240 D C 2.397 178.677 176.300 -0.032 0.000 0.994 240 D CA 1.815 55.830 54.000 0.025 0.000 0.838 240 D CB -0.984 39.831 40.800 0.025 0.000 0.976 240 D HN 0.332 nan 8.370 nan 0.000 0.447 241 A N 1.124 123.905 122.820 -0.066 0.000 1.997 241 A HA -0.156 4.164 4.320 0.000 0.000 0.221 241 A C 2.260 179.862 177.584 0.030 0.000 1.172 241 A CA 2.705 54.653 52.037 -0.149 0.000 0.645 241 A CB -0.598 18.128 19.000 -0.456 0.000 0.813 241 A HN 0.324 nan 8.150 nan 0.000 0.454 242 A N -2.898 120.006 122.820 0.139 0.000 2.081 242 A HA 0.337 4.657 4.320 0.000 0.000 0.214 242 A C 1.796 179.398 177.584 0.030 0.000 1.158 242 A CA 1.139 53.264 52.037 0.147 0.000 0.724 242 A CB -0.299 18.742 19.000 0.068 0.000 0.826 242 A HN 0.540 nan 8.150 nan 0.000 0.463 243 F N -0.569 119.211 119.950 -0.283 0.000 2.453 243 F HA 0.270 4.797 4.527 0.000 0.000 0.284 243 F C 0.738 176.466 175.800 -0.121 0.000 1.065 243 F CA 0.645 58.478 58.000 -0.279 0.000 1.411 243 F CB 0.604 39.216 39.000 -0.646 0.000 1.131 243 F HN -0.006 nan 8.300 nan 0.000 0.582 244 V N 1.780 121.632 119.914 -0.104 0.000 2.347 244 V HA 0.394 4.514 4.120 0.000 0.000 0.280 244 V C -1.946 174.096 176.094 -0.088 0.000 1.021 244 V CA -1.985 60.238 62.300 -0.128 0.000 0.847 244 V CB 1.573 33.381 31.823 -0.026 0.000 0.990 244 V HN -0.030 nan 8.190 nan 0.000 0.444 245 P HA -0.128 nan 4.420 nan 0.000 0.217 245 P C 1.879 179.147 177.300 -0.053 0.000 1.151 245 P CA 2.078 65.138 63.100 -0.066 0.000 0.849 245 P CB 0.229 31.891 31.700 -0.064 0.000 0.787 246 S N -0.557 115.116 115.700 -0.046 0.000 2.359 246 S HA -0.150 4.320 4.470 0.000 0.000 0.223 246 S C 1.956 176.530 174.600 -0.042 0.000 1.039 246 S CA 1.751 59.931 58.200 -0.035 0.000 1.042 246 S CB -1.456 61.731 63.200 -0.023 0.000 0.915 246 S HN 0.004 nan 8.310 nan 0.000 0.439 247 V N 1.949 121.835 119.914 -0.046 0.000 2.667 247 V HA -0.099 4.021 4.120 0.000 0.000 0.252 247 V C 2.571 178.605 176.094 -0.101 0.000 1.065 247 V CA 1.275 63.538 62.300 -0.061 0.000 1.083 247 V CB -1.425 30.368 31.823 -0.049 0.000 0.692 247 V HN 0.530 nan 8.190 nan 0.000 0.468 248 A N 1.524 124.285 122.820 -0.099 0.000 1.845 248 A HA -0.263 4.057 4.320 0.000 0.000 0.215 248 A C 2.281 179.797 177.584 -0.113 0.000 1.195 248 A CA 1.906 53.867 52.037 -0.127 0.000 0.616 248 A CB -0.586 18.375 19.000 -0.065 0.000 0.832 248 A HN 0.745 nan 8.150 nan 0.000 0.443 249 E N -1.097 119.060 120.200 -0.072 0.000 2.265 249 E HA -0.207 4.143 4.350 0.000 0.000 0.196 249 E C 1.853 178.415 176.600 -0.063 0.000 0.996 249 E CA 1.196 57.561 56.400 -0.058 0.000 0.832 249 E CB -0.084 29.592 29.700 -0.040 0.000 0.756 249 E HN 0.368 nan 8.360 nan 0.000 0.491 250 K N 1.294 121.652 120.400 -0.070 0.000 2.017 250 K HA -0.000 4.320 4.320 0.000 0.000 0.207 250 K C 2.028 178.578 176.600 -0.083 0.000 1.035 250 K CA 1.055 57.304 56.287 -0.063 0.000 0.947 250 K CB -0.159 32.310 32.500 -0.053 0.000 0.749 250 K HN -0.072 nan 8.250 nan 0.000 0.443 251 K N 0.083 120.416 120.400 -0.113 0.000 2.211 251 K HA -0.060 4.260 4.320 0.000 0.000 0.204 251 K C -0.103 176.390 176.600 -0.178 0.000 1.047 251 K CA 1.094 57.294 56.287 -0.145 0.000 0.935 251 K CB 0.124 32.510 32.500 -0.190 0.000 0.728 251 K HN 0.287 nan 8.250 nan 0.000 0.452 252 A N 0.380 123.085 122.820 -0.193 0.000 2.601 252 A HA 0.239 4.559 4.320 0.000 0.000 0.292 252 A C -2.817 174.697 177.584 -0.117 0.000 1.284 252 A CA -1.172 50.761 52.037 -0.175 0.000 0.893 252 A CB 0.267 19.100 19.000 -0.278 0.000 1.440 252 A HN -0.077 nan 8.150 nan 0.000 0.510 253 P HA 0.503 nan 4.420 nan 0.000 0.289 253 P C -0.123 177.168 177.300 -0.016 0.000 1.299 253 P CA 0.548 63.625 63.100 -0.038 0.000 0.766 253 P CB 0.588 32.268 31.700 -0.034 0.000 1.226 254 D N -3.718 116.678 120.400 -0.005 0.000 2.705 254 D HA -0.160 4.480 4.640 0.000 0.000 0.187 254 D C 0.262 176.573 176.300 0.018 0.000 1.015 254 D CA 1.783 55.785 54.000 0.003 0.000 1.030 254 D CB -1.820 38.980 40.800 -0.001 0.000 1.100 254 D HN 0.391 nan 8.370 nan 0.000 0.439 255 S N -0.588 115.135 115.700 0.038 0.000 2.584 255 S HA 0.232 4.702 4.470 0.000 0.000 0.273 255 S C 1.278 175.916 174.600 0.064 0.000 1.311 255 S CA -0.351 57.898 58.200 0.083 0.000 1.034 255 S CB 1.371 64.690 63.200 0.198 0.000 0.939 255 S HN 0.183 nan 8.310 nan 0.000 0.513 256 E N 2.183 122.405 120.200 0.038 0.000 2.070 256 E HA -0.122 4.228 4.350 0.000 0.000 0.197 256 E C 0.250 176.853 176.600 0.005 0.000 1.004 256 E CA 0.941 57.342 56.400 0.003 0.000 0.805 256 E CB -0.029 29.652 29.700 -0.030 0.000 0.744 256 E HN 0.574 nan 8.360 nan 0.000 0.451 257 I N 1.947 122.529 120.570 0.020 0.000 2.517 257 I HA -0.024 4.146 4.170 0.000 0.000 0.285 257 I C 0.390 176.568 176.117 0.101 0.000 1.106 257 I CA 0.732 62.049 61.300 0.028 0.000 1.402 257 I CB 0.618 38.611 38.000 -0.013 0.000 1.399 257 I HN -0.021 nan 8.210 nan 0.000 0.535 258 K N 4.841 125.261 120.400 0.033 0.000 3.045 258 K HA 0.303 4.623 4.320 0.000 0.000 0.214 258 K C 0.855 177.449 176.600 -0.009 0.000 1.213 258 K CA -0.182 56.115 56.287 0.016 0.000 1.111 258 K CB 0.652 33.149 32.500 -0.005 0.000 1.454 258 K HN 0.928 nan 8.250 nan 0.000 0.498 259 G N 2.932 111.739 108.800 0.013 0.000 2.225 259 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 259 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 259 G C -0.150 174.695 174.900 -0.092 0.000 1.024 259 G CA 0.776 45.853 45.100 -0.039 0.000 0.784 259 G HN 0.677 nan 8.290 nan 0.000 0.507 260 D N -1.081 119.278 120.400 -0.069 0.000 2.957 260 D HA 0.570 5.210 4.640 0.000 0.000 0.352 260 D C 0.645 176.895 176.300 -0.085 0.000 1.352 260 D CA 0.163 54.123 54.000 -0.066 0.000 0.831 260 D CB 0.179 40.956 40.800 -0.038 0.000 1.147 260 D HN 0.741 nan 8.370 nan 0.000 0.467 261 A N 0.970 123.686 122.820 -0.172 0.000 2.340 261 A HA 0.489 4.809 4.320 0.000 0.000 0.268 261 A C 0.770 178.172 177.584 -0.305 0.000 1.100 261 A CA -0.642 51.145 52.037 -0.416 0.000 0.803 261 A CB 0.213 18.678 19.000 -0.891 0.000 1.043 261 A HN 0.529 nan 8.150 nan 0.000 0.488 262 N N 0.022 118.607 118.700 -0.191 0.000 2.240 262 N HA 0.317 5.057 4.740 0.000 0.000 0.240 262 N C -1.233 174.439 175.510 0.270 0.000 1.277 262 N CA -0.261 52.950 53.050 0.268 0.000 0.873 262 N CB 1.073 39.760 38.487 0.334 0.000 1.222 262 N HN 0.224 nan 8.380 nan 0.000 0.507 263 V N 1.677 121.544 119.914 -0.079 0.000 2.610 263 V HA 0.364 4.484 4.120 0.000 0.000 0.288 263 V C -1.645 174.363 176.094 -0.145 0.000 1.055 263 V CA -0.593 61.763 62.300 0.093 0.000 0.902 263 V CB 0.763 32.608 31.823 0.036 0.000 1.030 263 V HN 0.111 nan 8.190 nan 0.000 0.448 264 F N 3.788 123.795 119.950 0.095 0.000 2.347 264 F HA 0.528 5.055 4.527 0.000 0.000 0.366 264 F C 0.260 176.001 175.800 -0.099 0.000 1.107 264 F CA -1.019 56.910 58.000 -0.118 0.000 1.058 264 F CB 1.641 40.450 39.000 -0.317 0.000 1.236 264 F HN 0.188 nan 8.300 nan 0.000 0.456 265 V N 4.988 124.901 119.914 -0.003 0.000 2.389 265 V HA 0.137 4.257 4.120 0.000 0.000 0.264 265 V C 0.077 176.150 176.094 -0.035 0.000 1.049 265 V CA -0.526 61.806 62.300 0.053 0.000 0.932 265 V CB -0.470 31.354 31.823 0.002 0.000 1.011 265 V HN 0.377 nan 8.190 nan 0.000 0.475 266 F N 7.704 127.638 119.950 -0.026 0.000 2.418 266 F HA 0.311 4.838 4.527 0.000 0.000 0.341 266 F C -0.472 175.313 175.800 -0.025 0.000 1.120 266 F CA -1.905 56.069 58.000 -0.044 0.000 1.232 266 F CB 0.584 39.542 39.000 -0.070 0.000 1.175 266 F HN 0.347 nan 8.300 nan 0.000 0.569 267 P HA -0.050 nan 4.420 nan 0.000 0.222 267 P C -0.206 177.141 177.300 0.079 0.000 1.153 267 P CA 0.928 64.060 63.100 0.054 0.000 0.798 267 P CB 0.416 32.118 31.700 0.004 0.000 0.796 268 S N -2.090 113.679 115.700 0.114 0.000 2.625 268 S HA 0.298 4.768 4.470 0.000 0.000 0.271 268 S C 0.394 175.037 174.600 0.073 0.000 1.161 268 S CA -0.790 57.459 58.200 0.083 0.000 0.820 268 S CB 1.000 64.242 63.200 0.070 0.000 1.137 268 S HN -0.093 nan 8.310 nan 0.000 0.470 269 L N 1.237 122.487 121.223 0.044 0.000 2.201 269 L HA 0.154 4.494 4.340 0.000 0.000 0.212 269 L C 2.234 179.099 176.870 -0.008 0.000 1.105 269 L CA 1.826 56.675 54.840 0.017 0.000 0.775 269 L CB -0.890 41.183 42.059 0.024 0.000 0.913 269 L HN 0.885 nan 8.230 nan 0.000 0.440 270 E N -0.420 119.785 120.200 0.009 0.000 2.047 270 E HA -0.190 4.160 4.350 0.000 0.000 0.191 270 E C 2.175 178.764 176.600 -0.019 0.000 0.987 270 E CA 1.116 57.512 56.400 -0.006 0.000 0.799 270 E CB -0.276 29.431 29.700 0.012 0.000 0.752 270 E HN 0.651 nan 8.360 nan 0.000 0.449 271 A N 1.323 124.163 122.820 0.033 0.000 1.873 271 A HA -0.068 4.252 4.320 0.000 0.000 0.215 271 A C 2.463 180.010 177.584 -0.062 0.000 1.186 271 A CA 1.658 53.747 52.037 0.088 0.000 0.616 271 A CB -1.213 17.926 19.000 0.231 0.000 0.823 271 A HN 0.348 nan 8.150 nan 0.000 0.442 272 G N -0.041 108.651 108.800 -0.180 0.000 2.446 272 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 272 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 272 G C 1.614 176.178 174.900 -0.560 0.000 1.168 272 G CA 1.191 45.854 45.100 -0.727 0.000 0.771 272 G HN 0.585 nan 8.290 nan 0.000 0.551 273 N N 0.546 119.088 118.700 -0.264 0.000 2.080 273 N HA -0.096 4.644 4.740 0.000 0.000 0.189 273 N C 2.300 177.605 175.510 -0.341 0.000 1.036 273 N CA 1.155 54.088 53.050 -0.195 0.000 0.846 273 N CB -0.142 38.288 38.487 -0.095 0.000 1.015 273 N HN 0.172 nan 8.380 nan 0.000 0.423 274 I N 1.310 121.726 120.570 -0.257 0.000 2.264 274 I HA -0.154 4.016 4.170 0.000 0.000 0.248 274 I C 2.569 178.508 176.117 -0.296 0.000 1.111 274 I CA 1.098 62.249 61.300 -0.249 0.000 1.382 274 I CB -1.879 36.033 38.000 -0.146 0.000 1.060 274 I HN 0.176 nan 8.210 nan 0.000 0.418 275 G N 1.668 110.284 108.800 -0.307 0.000 2.587 275 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 275 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 275 G C 1.665 176.443 174.900 -0.205 0.000 1.240 275 G CA 1.246 46.180 45.100 -0.276 0.000 0.794 275 G HN 0.514 nan 8.290 nan 0.000 0.580 276 Y N 1.376 121.508 120.300 -0.280 0.000 2.256 276 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 276 Y C 2.521 178.293 175.900 -0.212 0.000 1.155 276 Y CA 1.871 59.869 58.100 -0.170 0.000 1.203 276 Y CB -0.309 37.872 38.460 -0.464 0.000 0.980 276 Y HN 0.190 nan 8.280 nan 0.000 0.530 277 K N 0.605 120.436 120.400 -0.949 0.000 2.062 277 K HA -0.021 4.299 4.320 0.000 0.000 0.205 277 K C 2.119 178.528 176.600 -0.317 0.000 1.051 277 K CA 1.645 57.494 56.287 -0.731 0.000 0.941 277 K CB -0.217 31.840 32.500 -0.738 0.000 0.719 277 K HN 0.375 nan 8.250 nan 0.000 0.440 278 I N 1.236 121.652 120.570 -0.257 0.000 2.226 278 I HA -0.296 3.874 4.170 0.000 0.000 0.245 278 I C 2.512 178.561 176.117 -0.113 0.000 1.100 278 I CA 1.085 62.290 61.300 -0.159 0.000 1.374 278 I CB -0.381 37.526 38.000 -0.155 0.000 1.057 278 I HN 0.160 nan 8.210 nan 0.000 0.413 279 A N 0.211 122.957 122.820 -0.124 0.000 1.883 279 A HA -0.311 4.009 4.320 0.000 0.000 0.217 279 A C 2.303 179.898 177.584 0.019 0.000 1.186 279 A CA 2.169 54.144 52.037 -0.104 0.000 0.624 279 A CB -0.773 18.125 19.000 -0.170 0.000 0.822 279 A HN 0.564 nan 8.150 nan 0.000 0.444 280 Q N -1.165 118.640 119.800 0.009 0.000 1.965 280 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 280 Q C 2.266 178.302 176.000 0.060 0.000 0.981 280 Q CA 1.663 57.517 55.803 0.084 0.000 0.834 280 Q CB -0.137 28.651 28.738 0.083 0.000 0.900 280 Q HN 0.432 nan 8.270 nan 0.000 0.426 281 R N 0.245 120.744 120.500 -0.001 0.000 2.075 281 R HA 0.030 4.370 4.340 0.000 0.000 0.232 281 R C 2.233 178.540 176.300 0.011 0.000 1.126 281 R CA 1.297 57.396 56.100 -0.001 0.000 0.963 281 R CB -0.507 29.773 30.300 -0.034 0.000 0.858 281 R HN 0.349 nan 8.270 nan 0.000 0.435 282 L N -1.612 119.614 121.223 0.005 0.000 2.084 282 L HA 0.108 4.448 4.340 0.000 0.000 0.202 282 L C 2.134 179.042 176.870 0.064 0.000 1.074 282 L CA 1.328 56.179 54.840 0.019 0.000 0.757 282 L CB -0.718 41.339 42.059 -0.003 0.000 0.918 282 L HN 0.350 nan 8.230 nan 0.000 0.444 283 G N -0.791 108.074 108.800 0.108 0.000 2.679 283 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 283 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 283 G C 0.538 175.594 174.900 0.259 0.000 1.137 283 G CA 0.003 45.248 45.100 0.242 0.000 0.787 283 G HN 0.538 nan 8.290 nan 0.000 0.534 284 N N -1.008 117.782 118.700 0.151 0.000 2.740 284 N HA -0.155 4.585 4.740 0.000 0.000 0.248 284 N C -0.661 174.863 175.510 0.023 0.000 1.062 284 N CA 0.861 53.951 53.050 0.066 0.000 0.704 284 N CB -1.498 36.993 38.487 0.006 0.000 0.968 284 N HN 0.324 nan 8.380 nan 0.000 0.547 285 F N 1.149 121.095 119.950 -0.006 0.000 2.397 285 F HA 0.265 4.792 4.527 0.000 0.000 0.331 285 F C 1.276 177.063 175.800 -0.021 0.000 1.090 285 F CA -0.562 57.424 58.000 -0.023 0.000 1.065 285 F CB 0.936 39.910 39.000 -0.044 0.000 1.184 285 F HN -0.118 nan 8.300 nan 0.000 0.499 286 E N 1.883 122.155 120.200 0.121 0.000 2.229 286 E HA 0.525 4.875 4.350 0.000 0.000 0.283 286 E C -0.875 175.779 176.600 0.090 0.000 1.030 286 E CA -0.577 55.870 56.400 0.077 0.000 0.836 286 E CB 1.168 30.876 29.700 0.013 0.000 1.068 286 E HN 0.548 nan 8.360 nan 0.000 0.401 287 A N 3.459 126.351 122.820 0.120 0.000 2.287 287 A HA 0.378 4.698 4.320 0.000 0.000 0.317 287 A C -0.409 177.240 177.584 0.109 0.000 1.220 287 A CA -0.656 51.462 52.037 0.135 0.000 0.835 287 A CB 0.913 20.085 19.000 0.286 0.000 1.180 287 A HN 0.441 nan 8.150 nan 0.000 0.500 288 V N 3.145 123.064 119.914 0.009 0.000 2.406 288 V HA 0.437 4.557 4.120 0.000 0.000 0.272 288 V C 1.413 177.324 176.094 -0.306 0.000 1.043 288 V CA 0.217 62.498 62.300 -0.031 0.000 0.915 288 V CB 0.904 32.735 31.823 0.012 0.000 0.988 288 V HN 1.188 nan 8.190 nan 0.000 0.466 289 G N 7.528 116.153 108.800 -0.293 0.000 2.852 289 G HA2 0.010 3.970 3.960 0.000 0.000 0.228 289 G HA3 0.010 3.970 3.960 0.000 0.000 0.228 289 G C -2.096 172.220 174.900 -0.973 0.000 1.227 289 G CA -0.559 44.215 45.100 -0.545 0.000 0.854 289 G HN 0.645 nan 8.290 nan 0.000 0.573 290 P HA -0.037 nan 4.420 nan 0.000 0.257 290 P C -0.468 176.608 177.300 -0.372 0.000 1.162 290 P CA 0.502 63.145 63.100 -0.762 0.000 0.762 290 P CB 0.320 31.873 31.700 -0.246 0.000 0.753 291 I N 4.934 125.331 120.570 -0.288 0.000 2.359 291 I HA 0.185 4.355 4.170 0.000 0.000 0.284 291 I C 0.907 177.000 176.117 -0.039 0.000 1.018 291 I CA -0.616 60.618 61.300 -0.110 0.000 1.173 291 I CB 0.763 38.742 38.000 -0.036 0.000 1.326 291 I HN 0.170 nan 8.210 nan 0.000 0.462 292 L N 6.528 127.733 121.223 -0.031 0.000 2.476 292 L HA 0.271 4.611 4.340 0.000 0.000 0.264 292 L C 0.279 177.156 176.870 0.011 0.000 1.224 292 L CA -0.005 54.831 54.840 -0.007 0.000 0.821 292 L CB 0.313 42.360 42.059 -0.019 0.000 1.101 292 L HN 0.655 nan 8.230 nan 0.000 0.488 293 Q N -0.122 119.690 119.800 0.019 0.000 2.522 293 Q HA 0.509 4.849 4.340 0.000 0.000 0.285 293 Q C 0.042 176.054 176.000 0.020 0.000 0.982 293 Q CA -0.322 55.498 55.803 0.027 0.000 0.805 293 Q CB 1.924 30.690 28.738 0.048 0.000 1.457 293 Q HN 0.735 nan 8.270 nan 0.000 0.394 294 G N 0.299 109.110 108.800 0.018 0.000 2.176 294 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 294 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 294 G C -0.142 174.762 174.900 0.007 0.000 0.979 294 G CA 0.283 45.392 45.100 0.014 0.000 0.641 294 G HN 0.444 nan 8.290 nan 0.000 0.530 295 L N 0.288 121.511 121.223 0.001 0.000 2.456 295 L HA 0.400 4.740 4.340 0.000 0.000 0.257 295 L C 1.667 178.537 176.870 0.000 0.000 1.162 295 L CA -1.009 53.828 54.840 -0.005 0.000 0.808 295 L CB 0.348 42.397 42.059 -0.017 0.000 1.136 295 L HN -0.056 nan 8.230 nan 0.000 0.466 296 N N 0.772 119.476 118.700 0.008 0.000 2.244 296 N HA -0.032 4.708 4.740 0.000 0.000 0.183 296 N C -0.137 175.379 175.510 0.011 0.000 1.016 296 N CA 1.419 54.480 53.050 0.018 0.000 0.866 296 N CB 0.016 38.530 38.487 0.045 0.000 0.980 296 N HN 0.443 nan 8.380 nan 0.000 0.430 297 M N -0.539 119.064 119.600 0.004 0.000 2.446 297 M HA 0.360 4.840 4.480 0.000 0.000 0.294 297 M C -2.638 173.642 176.300 -0.033 0.000 1.158 297 M CA -1.830 53.462 55.300 -0.012 0.000 0.899 297 M CB 2.802 35.400 32.600 -0.003 0.000 1.687 297 M HN -0.301 nan 8.290 nan 0.000 0.455 298 P HA 0.116 nan 4.420 nan 0.000 0.261 298 P C -1.267 175.982 177.300 -0.086 0.000 1.173 298 P CA -0.014 63.049 63.100 -0.063 0.000 0.760 298 P CB 0.291 31.946 31.700 -0.074 0.000 0.783 299 V N 4.405 124.270 119.914 -0.083 0.000 2.777 299 V HA 0.435 4.555 4.120 0.000 0.000 0.306 299 V C -0.445 175.596 176.094 -0.089 0.000 1.112 299 V CA -0.566 61.673 62.300 -0.102 0.000 0.917 299 V CB 2.344 34.110 31.823 -0.095 0.000 1.018 299 V HN 0.505 nan 8.190 nan 0.000 0.426 300 N N 1.716 120.355 118.700 -0.103 0.000 2.329 300 N HA 0.425 5.165 4.740 0.000 0.000 0.282 300 N C -1.740 173.727 175.510 -0.072 0.000 1.198 300 N CA -0.546 52.455 53.050 -0.082 0.000 0.790 300 N CB 3.009 41.449 38.487 -0.079 0.000 1.579 300 N HN 0.871 nan 8.380 nan 0.000 0.475 301 D N 1.254 121.621 120.400 -0.055 0.000 2.381 301 D HA 0.394 5.034 4.640 0.000 0.000 0.235 301 D C -0.365 175.922 176.300 -0.022 0.000 1.068 301 D CA -0.352 53.630 54.000 -0.030 0.000 0.832 301 D CB 0.783 41.573 40.800 -0.017 0.000 1.101 301 D HN 0.276 nan 8.370 nan 0.000 0.515 302 L N 2.074 123.300 121.223 0.004 0.000 2.466 302 L HA 0.310 4.650 4.340 0.000 0.000 0.257 302 L C 0.798 177.688 176.870 0.033 0.000 1.189 302 L CA -0.554 54.297 54.840 0.018 0.000 0.813 302 L CB 1.236 43.322 42.059 0.045 0.000 1.118 302 L HN 0.371 nan 8.230 nan 0.000 0.471 303 S N 0.563 116.287 115.700 0.039 0.000 2.586 303 S HA 0.353 4.823 4.470 0.000 0.000 0.274 303 S C 0.018 174.650 174.600 0.053 0.000 1.281 303 S CA -0.677 57.555 58.200 0.054 0.000 1.035 303 S CB 0.930 64.170 63.200 0.067 0.000 0.962 303 S HN 0.485 nan 8.310 nan 0.000 0.512 304 R N 1.849 122.381 120.500 0.053 0.000 2.827 304 R HA 0.404 4.744 4.340 0.000 0.000 0.269 304 R C 1.313 177.637 176.300 0.039 0.000 1.048 304 R CA 1.399 57.525 56.100 0.042 0.000 1.173 304 R CB -0.172 30.149 30.300 0.035 0.000 1.070 304 R HN 1.055 nan 8.270 nan 0.000 0.498 305 G N 1.212 110.030 108.800 0.030 0.000 2.390 305 G HA2 -0.316 3.644 3.960 0.000 0.000 0.299 305 G HA3 -0.316 3.644 3.960 0.000 0.000 0.299 305 G C 0.398 175.319 174.900 0.036 0.000 1.002 305 G CA 0.484 45.601 45.100 0.029 0.000 0.979 305 G HN 0.778 nan 8.290 nan 0.000 0.513 306 C N -1.505 117.818 119.300 0.038 0.000 2.555 306 C HA 0.855 5.315 4.460 0.000 0.000 0.364 306 C C 0.786 175.797 174.990 0.035 0.000 2.249 306 C CA -1.136 57.907 59.018 0.042 0.000 1.843 306 C CB 1.207 28.974 27.740 0.045 0.000 1.954 306 C HN 0.641 nan 8.230 nan 0.000 0.458 307 N N -0.604 118.117 118.700 0.036 0.000 2.335 307 N HA 0.439 5.179 4.740 0.000 0.000 0.304 307 N C 0.707 176.232 175.510 0.025 0.000 1.135 307 N CA 0.222 53.288 53.050 0.028 0.000 0.817 307 N CB 2.221 40.726 38.487 0.030 0.000 1.294 307 N HN 0.878 nan 8.380 nan 0.000 0.497 308 A N 1.993 124.822 122.820 0.014 0.000 1.933 308 A HA -0.132 4.188 4.320 0.000 0.000 0.218 308 A C 1.760 179.359 177.584 0.025 0.000 1.175 308 A CA 1.404 53.449 52.037 0.013 0.000 0.628 308 A CB -0.462 18.536 19.000 -0.004 0.000 0.814 308 A HN 0.884 nan 8.150 nan 0.000 0.444 309 E N -0.399 119.803 120.200 0.004 0.000 2.152 309 E HA -0.178 4.172 4.350 0.000 0.000 0.192 309 E C 1.047 177.657 176.600 0.018 0.000 0.983 309 E CA 0.880 57.274 56.400 -0.011 0.000 0.818 309 E CB -0.082 29.586 29.700 -0.054 0.000 0.758 309 E HN 0.518 nan 8.360 nan 0.000 0.467 310 D N 0.154 120.568 120.400 0.024 0.000 2.123 310 D HA -0.153 4.487 4.640 0.000 0.000 0.196 310 D C 2.040 178.357 176.300 0.028 0.000 0.992 310 D CA 1.110 55.124 54.000 0.024 0.000 0.833 310 D CB -0.072 40.752 40.800 0.039 0.000 0.954 310 D HN 0.114 nan 8.370 nan 0.000 0.455 311 V N 0.544 120.493 119.914 0.059 0.000 2.343 311 V HA -0.268 3.852 4.120 0.000 0.000 0.247 311 V C 2.228 178.383 176.094 0.101 0.000 1.051 311 V CA 1.427 63.782 62.300 0.091 0.000 1.036 311 V CB -0.804 31.076 31.823 0.094 0.000 0.654 311 V HN 0.196 nan 8.190 nan 0.000 0.451 312 Y N 1.888 122.159 120.300 -0.049 0.000 2.145 312 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 312 Y C 2.625 178.438 175.900 -0.145 0.000 1.145 312 Y CA 2.155 60.207 58.100 -0.079 0.000 1.148 312 Y CB -0.178 38.217 38.460 -0.109 0.000 0.981 312 Y HN 0.281 nan 8.280 nan 0.000 0.507 313 N N 0.399 119.084 118.700 -0.025 0.000 2.142 313 N HA -0.185 4.555 4.740 0.000 0.000 0.186 313 N C 2.009 177.387 175.510 -0.219 0.000 1.023 313 N CA 1.292 54.121 53.050 -0.369 0.000 0.852 313 N CB -0.599 37.322 38.487 -0.942 0.000 0.998 313 N HN 0.415 nan 8.380 nan 0.000 0.424 314 L N 0.961 122.127 121.223 -0.095 0.000 2.127 314 L HA -0.126 4.214 4.340 0.000 0.000 0.211 314 L C 2.153 178.985 176.870 -0.063 0.000 1.089 314 L CA 0.966 55.783 54.840 -0.038 0.000 0.757 314 L CB -0.319 41.730 42.059 -0.018 0.000 0.899 314 L HN 0.117 nan 8.230 nan 0.000 0.434 315 A N -0.311 122.465 122.820 -0.074 0.000 1.930 315 A HA -0.163 4.157 4.320 0.000 0.000 0.217 315 A C 2.153 179.654 177.584 -0.139 0.000 1.175 315 A CA 1.075 53.057 52.037 -0.092 0.000 0.627 315 A CB -0.454 18.550 19.000 0.008 0.000 0.815 315 A HN 0.417 nan 8.150 nan 0.000 0.443 316 L N -1.043 120.072 121.223 -0.179 0.000 2.027 316 L HA -0.182 4.158 4.340 0.000 0.000 0.206 316 L C 2.426 179.248 176.870 -0.081 0.000 1.074 316 L CA 1.096 55.850 54.840 -0.143 0.000 0.745 316 L CB -0.508 41.474 42.059 -0.128 0.000 0.898 316 L HN 0.299 nan 8.230 nan 0.000 0.433 317 I N -0.316 120.233 120.570 -0.035 0.000 2.179 317 I HA -0.264 3.906 4.170 0.000 0.000 0.242 317 I C 2.539 178.626 176.117 -0.050 0.000 1.088 317 I CA 1.680 62.975 61.300 -0.008 0.000 1.357 317 I CB -0.674 37.403 38.000 0.128 0.000 1.051 317 I HN 0.175 nan 8.210 nan 0.000 0.409 318 T N 0.450 114.966 114.554 -0.064 0.000 2.746 318 T HA -0.181 4.169 4.350 0.000 0.000 0.267 318 T C 2.031 176.674 174.700 -0.095 0.000 1.039 318 T CA 1.451 63.499 62.100 -0.088 0.000 1.142 318 T CB -0.531 68.258 68.868 -0.132 0.000 0.866 318 T HN 0.443 nan 8.240 nan 0.000 0.444 319 A N 1.404 124.164 122.820 -0.101 0.000 1.933 319 A HA 0.191 4.511 4.320 0.000 0.000 0.218 319 A C 2.647 180.183 177.584 -0.081 0.000 1.175 319 A CA 1.745 53.727 52.037 -0.092 0.000 0.628 319 A CB -1.061 17.884 19.000 -0.092 0.000 0.814 319 A HN 0.508 nan 8.150 nan 0.000 0.444 320 A N -0.537 122.229 122.820 -0.090 0.000 1.877 320 A HA -0.226 4.094 4.320 0.000 0.000 0.216 320 A C 2.090 179.625 177.584 -0.082 0.000 1.186 320 A CA 1.615 53.594 52.037 -0.098 0.000 0.620 320 A CB -0.666 18.244 19.000 -0.149 0.000 0.822 320 A HN 0.632 nan 8.150 nan 0.000 0.443 321 Q N -0.717 119.039 119.800 -0.073 0.000 2.234 321 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 321 Q C 2.300 178.273 176.000 -0.045 0.000 0.980 321 Q CA 1.297 57.071 55.803 -0.049 0.000 0.869 321 Q CB -0.363 28.354 28.738 -0.035 0.000 0.912 321 Q HN 0.720 nan 8.270 nan 0.000 0.436 322 A N 0.656 123.443 122.820 -0.054 0.000 1.898 322 A HA 0.018 4.338 4.320 0.000 0.000 0.214 322 A C 1.294 178.852 177.584 -0.043 0.000 1.183 322 A CA 0.240 52.247 52.037 -0.050 0.000 0.622 322 A CB -0.377 18.587 19.000 -0.060 0.000 0.824 322 A HN 0.187 nan 8.150 nan 0.000 0.444 323 L N 0.000 121.195 121.223 -0.047 0.000 2.949 323 L HA 0.000 4.340 4.340 0.000 0.000 0.249 323 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 323 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502