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_E 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 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.114 0.000 1.302 2 A N 1.180 124.012 122.820 0.021 0.000 1.986 2 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 2 A C 1.300 178.969 177.584 0.142 0.000 1.171 2 A CA 2.585 54.719 52.037 0.162 0.000 0.640 2 A CB -1.312 17.762 19.000 0.124 0.000 0.811 2 A HN 0.812 nan 8.150 nan 0.000 0.451 3 D N -0.774 119.660 120.400 0.056 0.000 2.347 3 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 3 D C 1.406 177.734 176.300 0.046 0.000 0.985 3 D CA 0.388 54.421 54.000 0.055 0.000 0.879 3 D CB -0.378 40.438 40.800 0.027 0.000 0.919 3 D HN 0.344 nan 8.370 nan 0.000 0.526 4 L N -0.837 120.377 121.223 -0.015 0.000 2.240 4 L HA 0.185 4.525 4.340 -0.000 0.000 0.211 4 L C 1.668 178.551 176.870 0.021 0.000 1.106 4 L CA 1.299 56.115 54.840 -0.039 0.000 0.793 4 L CB -0.514 41.442 42.059 -0.172 0.000 0.927 4 L HN -0.017 nan 8.230 nan 0.000 0.446 5 F N -1.147 118.874 119.950 0.118 0.000 2.234 5 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 5 F C 2.382 178.228 175.800 0.076 0.000 1.089 5 F CA 0.823 58.890 58.000 0.112 0.000 1.343 5 F CB -0.146 38.926 39.000 0.119 0.000 1.040 5 F HN -0.021 nan 8.300 nan 0.000 0.498 6 S N -0.597 115.257 115.700 0.256 0.000 2.442 6 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 6 S C 1.858 176.523 174.600 0.107 0.000 1.007 6 S CA 1.626 59.919 58.200 0.156 0.000 0.965 6 S CB -0.519 62.748 63.200 0.111 0.000 0.773 6 S HN 0.354 nan 8.310 nan 0.000 0.504 7 T N 1.571 116.185 114.554 0.099 0.000 2.942 7 T HA 0.039 4.389 4.350 -0.000 0.000 0.265 7 T C 1.904 176.621 174.700 0.028 0.000 1.062 7 T CA 0.750 62.882 62.100 0.055 0.000 1.139 7 T CB -0.185 68.713 68.868 0.050 0.000 0.883 7 T HN 0.241 nan 8.240 nan 0.000 0.468 8 V N 1.381 121.324 119.914 0.049 0.000 2.346 8 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 8 V C 2.621 178.724 176.094 0.015 0.000 1.037 8 V CA 1.404 63.699 62.300 -0.009 0.000 1.029 8 V CB -0.661 31.177 31.823 0.026 0.000 0.663 8 V HN 0.399 nan 8.190 nan 0.000 0.454 9 Q N 0.114 119.956 119.800 0.070 0.000 2.234 9 Q HA -0.299 4.041 4.340 -0.000 0.000 0.206 9 Q C 2.157 178.176 176.000 0.031 0.000 0.980 9 Q CA 2.044 57.879 55.803 0.053 0.000 0.869 9 Q CB -0.023 28.777 28.738 0.104 0.000 0.912 9 Q HN 0.743 nan 8.270 nan 0.000 0.436 10 E N 0.906 121.125 120.200 0.032 0.000 2.031 10 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 10 E C 1.542 178.143 176.600 0.002 0.000 0.994 10 E CA 2.009 58.421 56.400 0.019 0.000 0.800 10 E CB -0.042 29.670 29.700 0.020 0.000 0.752 10 E HN 0.316 nan 8.360 nan 0.000 0.447 11 K N -0.022 120.371 120.400 -0.011 0.000 2.057 11 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 11 K C 2.244 178.828 176.600 -0.027 0.000 1.049 11 K CA 1.463 57.735 56.287 -0.025 0.000 0.931 11 K CB -0.187 32.286 32.500 -0.046 0.000 0.714 11 K HN 0.053 nan 8.250 nan 0.000 0.440 12 V N 1.980 121.876 119.914 -0.030 0.000 2.231 12 V HA -0.089 4.031 4.120 -0.000 0.000 0.240 12 V C 1.155 177.234 176.094 -0.025 0.000 1.039 12 V CA 0.931 63.211 62.300 -0.035 0.000 0.998 12 V CB -0.751 31.043 31.823 -0.048 0.000 0.639 12 V HN 0.375 nan 8.190 nan 0.000 0.451 13 A N 0.342 123.153 122.820 -0.016 0.000 2.615 13 A HA 0.273 4.593 4.320 -0.000 0.000 0.240 13 A C 1.617 179.197 177.584 -0.007 0.000 1.003 13 A CA 1.051 53.084 52.037 -0.008 0.000 0.778 13 A CB -1.068 17.937 19.000 0.008 0.000 0.907 13 A HN 1.815 nan 8.150 nan 0.000 0.507 14 G N 1.799 110.594 108.800 -0.008 0.000 2.176 14 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 14 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 14 G C 0.607 175.502 174.900 -0.009 0.000 0.979 14 G CA 0.881 45.977 45.100 -0.006 0.000 0.641 14 G HN 0.858 nan 8.290 nan 0.000 0.530 15 K N 0.967 121.358 120.400 -0.014 0.000 2.387 15 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 15 K C 0.918 177.508 176.600 -0.017 0.000 1.022 15 K CA 0.260 56.538 56.287 -0.016 0.000 1.128 15 K CB 0.220 32.708 32.500 -0.020 0.000 0.853 15 K HN 0.346 nan 8.250 nan 0.000 0.523 16 D N 0.209 120.600 120.400 -0.016 0.000 2.772 16 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 16 D C -0.737 175.551 176.300 -0.020 0.000 1.143 16 D CA 0.542 54.533 54.000 -0.015 0.000 0.700 16 D CB -1.559 39.235 40.800 -0.010 0.000 1.076 16 D HN -0.039 nan 8.370 nan 0.000 0.430 17 V N 0.352 120.250 119.914 -0.026 0.000 2.555 17 V HA 0.045 4.165 4.120 -0.000 0.000 0.286 17 V C 0.958 177.032 176.094 -0.032 0.000 1.044 17 V CA 0.148 62.427 62.300 -0.034 0.000 1.026 17 V CB 1.097 32.893 31.823 -0.044 0.000 0.981 17 V HN 0.009 nan 8.190 nan 0.000 0.480 18 K N 5.294 125.672 120.400 -0.037 0.000 2.264 18 K HA 0.607 4.926 4.320 -0.000 0.000 0.277 18 K C -1.015 175.546 176.600 -0.066 0.000 1.067 18 K CA -0.197 56.068 56.287 -0.038 0.000 0.900 18 K CB 1.060 33.538 32.500 -0.037 0.000 1.124 18 K HN 0.444 nan 8.250 nan 0.000 0.469 19 I N 3.037 123.574 120.570 -0.055 0.000 2.406 19 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 19 I C -0.607 175.380 176.117 -0.216 0.000 0.999 19 I CA -0.797 60.391 61.300 -0.187 0.000 1.124 19 I CB 1.952 39.785 38.000 -0.279 0.000 1.289 19 I HN 0.274 nan 8.210 nan 0.000 0.441 20 V N 6.364 126.091 119.914 -0.312 0.000 2.546 20 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 20 V C -0.630 175.232 176.094 -0.387 0.000 1.050 20 V CA -0.386 61.790 62.300 -0.206 0.000 0.981 20 V CB 0.651 32.374 31.823 -0.167 0.000 0.990 20 V HN 0.384 nan 8.190 nan 0.000 0.474 21 F N 4.606 124.523 119.950 -0.056 0.000 2.532 21 F HA 0.418 4.945 4.527 -0.000 0.000 0.365 21 F C -1.820 173.983 175.800 0.005 0.000 1.112 21 F CA -2.211 55.772 58.000 -0.027 0.000 1.082 21 F CB 1.454 40.437 39.000 -0.028 0.000 1.319 21 F HN 0.351 nan 8.300 nan 0.000 0.457 22 P HA -0.168 nan 4.420 nan 0.000 0.218 22 P C 0.004 177.407 177.300 0.171 0.000 1.148 22 P CA 1.351 64.528 63.100 0.127 0.000 0.822 22 P CB 0.185 31.917 31.700 0.053 0.000 0.784 23 E N -0.514 119.802 120.200 0.193 0.000 2.346 23 E HA 0.168 4.518 4.350 -0.000 0.000 0.317 23 E C 1.623 178.297 176.600 0.123 0.000 1.404 23 E CA -0.172 56.334 56.400 0.177 0.000 1.534 23 E CB -0.866 28.939 29.700 0.175 0.000 1.309 23 E HN 0.146 nan 8.360 nan 0.000 0.499 24 G N 0.807 109.675 108.800 0.113 0.000 2.485 24 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.221 24 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.221 24 G C 1.097 176.023 174.900 0.043 0.000 1.115 24 G CA 0.395 45.539 45.100 0.073 0.000 0.751 24 G HN 0.314 nan 8.290 nan 0.000 0.567 25 L N 0.228 121.479 121.223 0.046 0.000 2.592 25 L HA 0.328 4.668 4.340 -0.000 0.000 0.227 25 L C 0.291 177.171 176.870 0.017 0.000 1.127 25 L CA -0.477 54.379 54.840 0.027 0.000 0.884 25 L CB -0.084 41.992 42.059 0.027 0.000 1.065 25 L HN 0.101 nan 8.230 nan 0.000 0.457 26 D N -0.517 119.897 120.400 0.023 0.000 2.295 26 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 26 D C 1.436 177.738 176.300 0.003 0.000 1.154 26 D CA 0.018 54.027 54.000 0.015 0.000 0.857 26 D CB 0.979 41.797 40.800 0.031 0.000 1.117 26 D HN 0.285 nan 8.370 nan 0.000 0.468 27 E N 3.154 123.352 120.200 -0.002 0.000 2.204 27 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 27 E C 1.431 178.022 176.600 -0.014 0.000 0.990 27 E CA 0.632 57.026 56.400 -0.011 0.000 0.821 27 E CB 0.063 29.758 29.700 -0.009 0.000 0.750 27 E HN 0.327 nan 8.360 nan 0.000 0.477 28 R N 0.770 121.269 120.500 -0.002 0.000 2.081 28 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 28 R C 2.422 178.716 176.300 -0.010 0.000 1.131 28 R CA 1.150 57.252 56.100 0.003 0.000 0.960 28 R CB -0.352 29.960 30.300 0.021 0.000 0.856 28 R HN 0.253 nan 8.270 nan 0.000 0.436 29 I N 0.396 120.960 120.570 -0.010 0.000 2.252 29 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 29 I C 2.090 178.112 176.117 -0.159 0.000 1.102 29 I CA 1.345 62.607 61.300 -0.063 0.000 1.385 29 I CB -0.772 37.231 38.000 0.004 0.000 1.064 29 I HN 0.168 nan 8.210 nan 0.000 0.414 30 L N 0.312 121.477 121.223 -0.097 0.000 2.046 30 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 30 L C 2.516 179.328 176.870 -0.097 0.000 1.077 30 L CA 1.401 56.179 54.840 -0.103 0.000 0.747 30 L CB -0.588 41.437 42.059 -0.057 0.000 0.896 30 L HN 0.263 nan 8.230 nan 0.000 0.432 31 E N 0.113 120.273 120.200 -0.065 0.000 2.077 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 31 E C 2.295 178.869 176.600 -0.044 0.000 0.989 31 E CA 1.186 57.557 56.400 -0.047 0.000 0.800 31 E CB -0.121 29.561 29.700 -0.031 0.000 0.746 31 E HN 0.501 nan 8.360 nan 0.000 0.452 32 A N 0.770 123.557 122.820 -0.055 0.000 1.873 32 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 32 A C 2.465 179.977 177.584 -0.120 0.000 1.186 32 A CA 0.964 52.992 52.037 -0.014 0.000 0.616 32 A CB -0.632 18.358 19.000 -0.018 0.000 0.823 32 A HN 0.124 nan 8.150 nan 0.000 0.442 33 V N -0.176 119.555 119.914 -0.305 0.000 2.343 33 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 33 V C 2.907 178.886 176.094 -0.191 0.000 1.051 33 V CA 2.367 64.426 62.300 -0.402 0.000 1.036 33 V CB -0.449 31.059 31.823 -0.525 0.000 0.654 33 V HN 0.722 nan 8.190 nan 0.000 0.451 34 S N -0.462 115.162 115.700 -0.127 0.000 2.353 34 S HA -0.306 4.164 4.470 -0.000 0.000 0.222 34 S C 2.163 176.742 174.600 -0.035 0.000 1.035 34 S CA 2.348 60.505 58.200 -0.071 0.000 1.025 34 S CB -0.322 62.846 63.200 -0.054 0.000 0.902 34 S HN 0.614 nan 8.310 nan 0.000 0.440 35 K N 0.253 120.650 120.400 -0.004 0.000 2.025 35 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 35 K C 2.282 178.941 176.600 0.099 0.000 1.049 35 K CA 1.361 57.679 56.287 0.051 0.000 0.933 35 K CB -0.353 32.194 32.500 0.078 0.000 0.714 35 K HN 0.429 nan 8.250 nan 0.000 0.438 36 L N 0.610 121.882 121.223 0.082 0.000 2.013 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 36 L C 2.611 179.475 176.870 -0.010 0.000 1.073 36 L CA 1.566 56.410 54.840 0.007 0.000 0.753 36 L CB -0.500 41.471 42.059 -0.145 0.000 0.890 36 L HN 0.329 nan 8.230 nan 0.000 0.432 37 A N -0.186 122.614 122.820 -0.033 0.000 1.968 37 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 37 A C 2.387 179.967 177.584 -0.008 0.000 1.169 37 A CA 1.348 53.369 52.037 -0.027 0.000 0.638 37 A CB -1.123 17.852 19.000 -0.042 0.000 0.812 37 A HN 0.448 nan 8.150 nan 0.000 0.446 38 G N 0.338 109.138 108.800 0.000 0.000 2.442 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 38 G C 1.125 176.034 174.900 0.015 0.000 1.141 38 G CA 1.148 46.251 45.100 0.005 0.000 0.763 38 G HN 0.573 nan 8.290 nan 0.000 0.554 39 N N 0.306 119.026 118.700 0.033 0.000 2.336 39 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 39 N C 0.401 175.927 175.510 0.026 0.000 1.113 39 N CA 0.159 53.232 53.050 0.038 0.000 0.858 39 N CB 0.279 38.810 38.487 0.074 0.000 0.970 39 N HN 0.347 nan 8.380 nan 0.000 0.471 40 K N -0.283 120.125 120.400 0.013 0.000 3.071 40 K HA -0.132 4.188 4.320 -0.000 0.000 0.265 40 K C 0.520 177.121 176.600 0.001 0.000 1.060 40 K CA 0.073 56.362 56.287 0.003 0.000 0.767 40 K CB -1.934 30.569 32.500 0.004 0.000 1.241 40 K HN -0.012 nan 8.250 nan 0.000 0.486 41 V N -0.554 119.359 119.914 -0.001 0.000 2.323 41 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 41 V C 1.065 177.137 176.094 -0.036 0.000 1.041 41 V CA 1.996 64.287 62.300 -0.015 0.000 1.025 41 V CB -0.395 31.409 31.823 -0.031 0.000 0.656 41 V HN 0.442 nan 8.190 nan 0.000 0.451 42 L N -3.157 118.040 121.223 -0.044 0.000 2.491 42 L HA 0.664 5.004 4.340 -0.000 0.000 0.254 42 L C -1.089 175.768 176.870 -0.021 0.000 1.048 42 L CA -0.899 53.920 54.840 -0.035 0.000 0.855 42 L CB 1.205 43.237 42.059 -0.045 0.000 1.466 42 L HN -0.237 nan 8.230 nan 0.000 0.409 43 N N 1.555 120.248 118.700 -0.011 0.000 2.589 43 N HA 0.408 5.148 4.740 -0.000 0.000 0.232 43 N C -2.627 172.892 175.510 0.014 0.000 1.015 43 N CA -1.278 51.767 53.050 -0.009 0.000 0.931 43 N CB 0.920 39.399 38.487 -0.014 0.000 1.150 43 N HN 0.552 nan 8.380 nan 0.000 0.512 44 P HA 0.296 nan 4.420 nan 0.000 0.280 44 P C -0.339 176.977 177.300 0.027 0.000 1.244 44 P CA -0.210 62.951 63.100 0.101 0.000 0.784 44 P CB 1.347 33.014 31.700 -0.055 0.000 0.913 45 I N 3.061 123.684 120.570 0.088 0.000 2.382 45 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 45 I C 0.106 176.250 176.117 0.046 0.000 1.002 45 I CA -1.036 60.216 61.300 -0.081 0.000 1.135 45 I CB 2.147 40.010 38.000 -0.230 0.000 1.288 45 I HN 0.019 nan 8.210 nan 0.000 0.448 46 V N 6.991 126.896 119.914 -0.015 0.000 2.547 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.299 46 V C 0.020 176.161 176.094 0.077 0.000 1.040 46 V CA -0.614 61.721 62.300 0.059 0.000 0.913 46 V CB 2.145 33.971 31.823 0.005 0.000 0.992 46 V HN 0.392 nan 8.190 nan 0.000 0.449 47 I N 3.906 124.559 120.570 0.138 0.000 2.412 47 I HA 0.869 5.039 4.170 -0.000 0.000 0.296 47 I C 0.597 176.802 176.117 0.146 0.000 0.987 47 I CA 0.191 61.609 61.300 0.197 0.000 1.180 47 I CB 0.848 39.004 38.000 0.261 0.000 1.340 47 I HN 0.843 nan 8.210 nan 0.000 0.455 48 G N 5.280 114.160 108.800 0.132 0.000 2.350 48 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.282 48 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.282 48 G C -1.276 173.679 174.900 0.091 0.000 1.314 48 G CA -0.960 44.198 45.100 0.095 0.000 0.915 48 G HN 0.600 nan 8.290 nan 0.000 0.499 49 N N -0.144 118.602 118.700 0.077 0.000 2.458 49 N HA 0.342 5.082 4.740 -0.000 0.000 0.270 49 N C 1.156 176.702 175.510 0.060 0.000 1.102 49 N CA 0.552 53.643 53.050 0.068 0.000 0.967 49 N CB 1.518 40.034 38.487 0.049 0.000 1.078 49 N HN 0.697 nan 8.380 nan 0.000 0.471 50 E N 2.832 123.071 120.200 0.065 0.000 2.051 50 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 50 E C 0.763 177.386 176.600 0.038 0.000 0.991 50 E CA 1.335 57.769 56.400 0.057 0.000 0.799 50 E CB 0.077 29.816 29.700 0.065 0.000 0.748 50 E HN 0.631 nan 8.360 nan 0.000 0.449 51 N N 0.559 119.278 118.700 0.031 0.000 2.120 51 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 51 N C 1.626 177.146 175.510 0.017 0.000 1.024 51 N CA 1.091 54.153 53.050 0.021 0.000 0.852 51 N CB -0.236 38.260 38.487 0.015 0.000 1.003 51 N HN 0.302 nan 8.380 nan 0.000 0.424 52 E N 0.440 120.652 120.200 0.020 0.000 2.051 52 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 52 E C 1.971 178.581 176.600 0.017 0.000 0.991 52 E CA 0.746 57.157 56.400 0.017 0.000 0.799 52 E CB -0.020 29.692 29.700 0.020 0.000 0.748 52 E HN 0.263 nan 8.360 nan 0.000 0.449 53 I N 0.542 121.126 120.570 0.023 0.000 2.179 53 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 53 I C 2.629 178.751 176.117 0.009 0.000 1.088 53 I CA 1.091 62.401 61.300 0.017 0.000 1.357 53 I CB -0.192 37.822 38.000 0.023 0.000 1.051 53 I HN 0.149 nan 8.210 nan 0.000 0.409 54 Q N 0.680 120.487 119.800 0.012 0.000 2.112 54 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 54 Q C 2.207 178.209 176.000 0.004 0.000 0.987 54 Q CA 2.404 58.211 55.803 0.007 0.000 0.858 54 Q CB -0.291 28.454 28.738 0.012 0.000 0.905 54 Q HN 0.575 nan 8.270 nan 0.000 0.420 55 A N -0.396 122.427 122.820 0.005 0.000 1.968 55 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 55 A C 1.930 179.514 177.584 0.000 0.000 1.169 55 A CA 1.582 53.621 52.037 0.003 0.000 0.638 55 A CB -0.326 18.676 19.000 0.004 0.000 0.812 55 A HN 0.181 nan 8.150 nan 0.000 0.446 56 K N 0.361 120.762 120.400 0.001 0.000 2.062 56 K HA 0.154 4.474 4.320 -0.000 0.000 0.205 56 K C 1.960 178.556 176.600 -0.006 0.000 1.051 56 K CA 1.416 57.702 56.287 -0.002 0.000 0.941 56 K CB -0.584 31.916 32.500 0.001 0.000 0.719 56 K HN 0.269 nan 8.250 nan 0.000 0.440 57 A N 1.108 123.923 122.820 -0.008 0.000 1.933 57 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 57 A C 2.125 179.702 177.584 -0.011 0.000 1.175 57 A CA 1.884 53.913 52.037 -0.014 0.000 0.628 57 A CB -0.545 18.445 19.000 -0.016 0.000 0.814 57 A HN 0.395 nan 8.150 nan 0.000 0.444 58 K N 0.410 120.806 120.400 -0.007 0.000 2.057 58 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 58 K C 1.824 178.420 176.600 -0.007 0.000 1.049 58 K CA 1.684 57.967 56.287 -0.006 0.000 0.931 58 K CB -0.191 32.306 32.500 -0.004 0.000 0.714 58 K HN 0.767 nan 8.250 nan 0.000 0.440 59 E N 0.306 120.503 120.200 -0.006 0.000 2.511 59 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 59 E C 1.151 177.746 176.600 -0.008 0.000 1.066 59 E CA 0.414 56.810 56.400 -0.006 0.000 0.871 59 E CB 0.018 29.715 29.700 -0.005 0.000 0.863 59 E HN 0.338 nan 8.360 nan 0.000 0.520 60 L N 0.451 121.668 121.223 -0.010 0.000 2.808 60 L HA 0.224 4.564 4.340 -0.000 0.000 0.246 60 L C -0.073 176.789 176.870 -0.014 0.000 1.153 60 L CA -0.493 54.340 54.840 -0.012 0.000 0.956 60 L CB -0.147 41.903 42.059 -0.015 0.000 1.270 60 L HN 0.023 nan 8.230 nan 0.000 0.528 61 N N 1.344 120.037 118.700 -0.012 0.000 2.740 61 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 61 N C -0.695 174.806 175.510 -0.015 0.000 1.062 61 N CA 0.940 53.982 53.050 -0.012 0.000 0.704 61 N CB -1.235 37.245 38.487 -0.012 0.000 0.968 61 N HN 0.310 nan 8.380 nan 0.000 0.547 62 L N -0.844 120.369 121.223 -0.016 0.000 2.319 62 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 62 L C 0.719 177.578 176.870 -0.018 0.000 1.011 62 L CA -0.618 54.210 54.840 -0.020 0.000 0.818 62 L CB 2.127 44.170 42.059 -0.026 0.000 1.316 62 L HN -0.140 nan 8.230 nan 0.000 0.432 63 T N 1.339 115.881 114.554 -0.020 0.000 2.887 63 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 63 T C -0.001 174.685 174.700 -0.023 0.000 1.021 63 T CA -0.434 61.655 62.100 -0.017 0.000 1.000 63 T CB 1.504 70.364 68.868 -0.013 0.000 1.034 63 T HN 0.348 nan 8.240 nan 0.000 0.467 64 L N 2.932 124.142 121.223 -0.021 0.000 3.084 64 L HA 0.313 4.653 4.340 -0.000 0.000 0.238 64 L C 1.936 178.792 176.870 -0.023 0.000 1.327 64 L CA -0.575 54.248 54.840 -0.028 0.000 1.094 64 L CB -0.597 41.447 42.059 -0.025 0.000 1.477 64 L HN 0.948 nan 8.230 nan 0.000 0.514 65 G N 1.104 109.892 108.800 -0.021 0.000 3.025 65 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 65 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 65 G C 1.078 175.969 174.900 -0.015 0.000 1.229 65 G CA 0.736 45.827 45.100 -0.015 0.000 0.764 65 G HN 0.564 nan 8.290 nan 0.000 0.857 66 G N -0.680 108.108 108.800 -0.020 0.000 3.639 66 G HA2 0.436 4.396 3.960 -0.000 0.000 0.279 66 G HA3 0.436 4.396 3.960 -0.000 0.000 0.279 66 G C -0.478 174.403 174.900 -0.032 0.000 1.312 66 G CA -0.131 44.957 45.100 -0.019 0.000 1.355 66 G HN 0.449 nan 8.290 nan 0.000 0.595 67 V N 0.431 120.323 119.914 -0.037 0.000 2.357 67 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 67 V C 0.215 176.280 176.094 -0.049 0.000 1.018 67 V CA -1.204 61.064 62.300 -0.054 0.000 0.841 67 V CB 1.564 33.345 31.823 -0.069 0.000 0.991 67 V HN 0.328 nan 8.190 nan 0.000 0.437 68 K N 4.877 125.230 120.400 -0.079 0.000 2.205 68 K HA 0.614 4.934 4.320 -0.000 0.000 0.279 68 K C -0.947 175.567 176.600 -0.143 0.000 1.027 68 K CA -0.426 55.800 56.287 -0.103 0.000 0.932 68 K CB 0.829 33.221 32.500 -0.181 0.000 1.032 68 K HN 0.635 nan 8.250 nan 0.000 0.466 69 I N 4.996 125.548 120.570 -0.031 0.000 2.406 69 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 69 I C -0.838 175.439 176.117 0.267 0.000 0.999 69 I CA -0.817 60.511 61.300 0.047 0.000 1.124 69 I CB 1.208 39.253 38.000 0.076 0.000 1.289 69 I HN 0.588 nan 8.210 nan 0.000 0.441 70 Y N 3.741 124.131 120.300 0.150 0.000 2.364 70 Y HA 0.303 4.853 4.550 -0.000 0.000 0.340 70 Y C -0.283 175.712 175.900 0.158 0.000 0.975 70 Y CA -1.110 57.121 58.100 0.219 0.000 1.089 70 Y CB 2.272 40.906 38.460 0.289 0.000 1.192 70 Y HN 0.453 nan 8.280 nan 0.000 0.454 71 D N 5.361 125.905 120.400 0.240 0.000 2.344 71 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 71 D C -2.163 174.000 176.300 -0.229 0.000 1.064 71 D CA -2.552 51.471 54.000 0.037 0.000 0.829 71 D CB 2.308 43.160 40.800 0.088 0.000 1.129 71 D HN 0.198 nan 8.370 nan 0.000 0.506 72 P HA -0.103 nan 4.420 nan 0.000 0.219 72 P C 0.292 177.258 177.300 -0.558 0.000 1.146 72 P CA 1.229 63.694 63.100 -1.058 0.000 0.808 72 P CB 0.128 31.197 31.700 -1.051 0.000 0.779 73 H N -3.188 115.761 119.070 -0.201 0.000 2.543 73 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 73 H C 1.055 176.350 175.328 -0.057 0.000 1.005 73 H CA 0.920 56.907 56.048 -0.103 0.000 1.146 73 H CB 0.028 29.747 29.762 -0.072 0.000 1.353 73 H HN 0.041 nan 8.280 nan 0.000 0.595 74 T N -1.799 112.773 114.554 0.031 0.000 3.098 74 T HA -0.006 4.344 4.350 -0.000 0.000 0.256 74 T C -0.063 174.663 174.700 0.044 0.000 0.921 74 T CA -0.468 61.661 62.100 0.048 0.000 0.916 74 T CB -0.151 68.758 68.868 0.069 0.000 1.246 74 T HN 0.254 nan 8.240 nan 0.000 0.511 75 Y N 3.372 123.625 120.300 -0.078 0.000 2.969 75 Y HA -0.123 4.427 4.550 -0.000 0.000 0.339 75 Y C 1.493 177.366 175.900 -0.045 0.000 1.272 75 Y CA 0.378 58.437 58.100 -0.068 0.000 1.577 75 Y CB 0.575 39.043 38.460 0.014 0.000 1.234 75 Y HN 0.009 nan 8.280 nan 0.000 0.590 76 E N 3.738 123.546 120.200 -0.654 0.000 2.502 76 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 76 E C 1.337 177.682 176.600 -0.425 0.000 1.062 76 E CA 0.713 56.858 56.400 -0.425 0.000 0.867 76 E CB 0.256 29.770 29.700 -0.310 0.000 0.888 76 E HN 0.925 nan 8.360 nan 0.000 0.510 77 G N 0.156 108.537 108.800 -0.698 0.000 3.393 77 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.255 77 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.255 77 G C 1.273 176.280 174.900 0.177 0.000 1.097 77 G CA -0.310 44.686 45.100 -0.174 0.000 0.780 77 G HN 0.048 nan 8.290 nan 0.000 0.540 78 M N 1.118 120.857 119.600 0.232 0.000 2.082 78 M HA -0.099 4.381 4.480 -0.000 0.000 0.258 78 M C 2.262 178.651 176.300 0.147 0.000 1.069 78 M CA 1.584 57.040 55.300 0.260 0.000 1.102 78 M CB -0.708 31.986 32.600 0.158 0.000 1.336 78 M HN 0.575 nan 8.290 nan 0.000 0.404 79 E N -0.243 120.007 120.200 0.083 0.000 2.070 79 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 79 E C 1.409 178.057 176.600 0.080 0.000 1.004 79 E CA 1.926 58.364 56.400 0.064 0.000 0.805 79 E CB -0.048 29.672 29.700 0.032 0.000 0.744 79 E HN 0.412 nan 8.360 nan 0.000 0.451 80 D N 0.414 120.861 120.400 0.079 0.000 2.144 80 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 80 D C 2.161 178.535 176.300 0.122 0.000 0.978 80 D CA 0.788 54.838 54.000 0.084 0.000 0.833 80 D CB -0.176 40.663 40.800 0.065 0.000 0.961 80 D HN 0.276 nan 8.370 nan 0.000 0.470 81 L N 0.168 121.486 121.223 0.157 0.000 2.056 81 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 81 L C 2.542 179.528 176.870 0.194 0.000 1.078 81 L CA 0.524 55.471 54.840 0.179 0.000 0.749 81 L CB -0.375 41.801 42.059 0.196 0.000 0.901 81 L HN -0.061 nan 8.230 nan 0.000 0.433 82 V N -0.365 119.647 119.914 0.164 0.000 2.252 82 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 82 V C 2.513 178.729 176.094 0.203 0.000 1.056 82 V CA 1.990 64.391 62.300 0.168 0.000 1.022 82 V CB -0.448 31.443 31.823 0.114 0.000 0.641 82 V HN 0.438 nan 8.190 nan 0.000 0.445 83 Q N -0.291 119.598 119.800 0.148 0.000 2.167 83 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 83 Q C 2.117 178.201 176.000 0.140 0.000 0.970 83 Q CA 1.795 57.672 55.803 0.124 0.000 0.855 83 Q CB -0.566 28.224 28.738 0.086 0.000 0.911 83 Q HN 0.657 nan 8.270 nan 0.000 0.438 84 A N -0.820 122.105 122.820 0.175 0.000 1.968 84 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 84 A C 1.879 179.607 177.584 0.242 0.000 1.169 84 A CA 1.057 53.215 52.037 0.201 0.000 0.638 84 A CB -0.757 18.379 19.000 0.226 0.000 0.812 84 A HN 0.492 nan 8.150 nan 0.000 0.446 85 F N 1.086 121.098 119.950 0.102 0.000 2.084 85 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 85 F C 2.429 178.258 175.800 0.049 0.000 1.111 85 F CA 2.107 60.151 58.000 0.072 0.000 1.224 85 F CB -0.524 38.527 39.000 0.085 0.000 0.991 85 F HN 0.136 nan 8.300 nan 0.000 0.471 86 V N -0.720 119.227 119.914 0.056 0.000 2.332 86 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 86 V C 2.000 178.040 176.094 -0.091 0.000 1.055 86 V CA 2.443 64.702 62.300 -0.068 0.000 1.038 86 V CB -1.018 30.828 31.823 0.039 0.000 0.651 86 V HN 0.506 nan 8.190 nan 0.000 0.450 87 E N -0.009 120.180 120.200 -0.018 0.000 2.106 87 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 87 E C 2.362 178.935 176.600 -0.045 0.000 0.984 87 E CA 1.337 57.731 56.400 -0.010 0.000 0.806 87 E CB -0.163 29.561 29.700 0.039 0.000 0.750 87 E HN 0.520 nan 8.360 nan 0.000 0.458 88 R N 0.987 121.443 120.500 -0.074 0.000 2.115 88 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 88 R C 1.394 177.565 176.300 -0.216 0.000 1.100 88 R CA 1.046 57.070 56.100 -0.126 0.000 0.980 88 R CB 0.108 30.305 30.300 -0.172 0.000 0.875 88 R HN -0.095 nan 8.270 nan 0.000 0.445 89 R N 1.465 121.764 120.500 -0.335 0.000 2.346 89 R HA 0.081 4.421 4.340 -0.000 0.000 0.225 89 R C -0.160 176.027 176.300 -0.189 0.000 0.987 89 R CA 0.033 55.930 56.100 -0.338 0.000 1.106 89 R CB -0.319 29.647 30.300 -0.557 0.000 1.090 89 R HN 0.230 nan 8.270 nan 0.000 0.502 90 K N 0.418 120.739 120.400 -0.132 0.000 3.333 90 K HA -0.280 4.040 4.320 -0.000 0.000 0.267 90 K C 0.791 177.352 176.600 -0.066 0.000 0.863 90 K CA 0.611 56.851 56.287 -0.078 0.000 0.646 90 K CB -1.563 30.901 32.500 -0.059 0.000 1.499 90 K HN 0.608 nan 8.250 nan 0.000 0.461 91 G N -0.361 108.395 108.800 -0.073 0.000 2.175 91 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.244 91 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.244 91 G C 0.686 175.555 174.900 -0.052 0.000 0.982 91 G CA 0.507 45.577 45.100 -0.050 0.000 0.641 91 G HN 0.428 nan 8.290 nan 0.000 0.527 92 K N 0.283 120.637 120.400 -0.076 0.000 2.432 92 K HA 0.457 4.776 4.320 -0.000 0.000 0.196 92 K C 1.093 177.663 176.600 -0.050 0.000 1.038 92 K CA 0.913 57.164 56.287 -0.060 0.000 0.986 92 K CB 0.299 32.757 32.500 -0.070 0.000 0.782 92 K HN 0.671 nan 8.250 nan 0.000 0.485 93 A N 1.486 124.264 122.820 -0.070 0.000 2.343 93 A HA 0.341 4.661 4.320 -0.000 0.000 0.308 93 A C 0.202 177.793 177.584 0.012 0.000 1.092 93 A CA -0.820 51.208 52.037 -0.016 0.000 0.751 93 A CB 0.750 19.733 19.000 -0.029 0.000 1.203 93 A HN 0.174 nan 8.150 nan 0.000 0.452 94 T N -0.529 114.046 114.554 0.035 0.000 2.801 94 T HA 0.236 4.586 4.350 -0.000 0.000 0.324 94 T C 0.941 175.679 174.700 0.062 0.000 1.088 94 T CA 0.699 62.820 62.100 0.035 0.000 0.975 94 T CB 0.424 69.309 68.868 0.029 0.000 1.316 94 T HN 0.650 nan 8.240 nan 0.000 0.533 95 E N 0.078 120.310 120.200 0.054 0.000 2.122 95 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 95 E C 2.188 178.826 176.600 0.063 0.000 0.977 95 E CA 0.482 56.922 56.400 0.067 0.000 0.820 95 E CB 0.063 29.793 29.700 0.050 0.000 0.770 95 E HN 0.727 nan 8.360 nan 0.000 0.462 96 E N 0.765 120.992 120.200 0.044 0.000 2.106 96 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 96 E C 1.932 178.552 176.600 0.033 0.000 0.984 96 E CA 0.892 57.311 56.400 0.031 0.000 0.806 96 E CB -0.382 29.331 29.700 0.021 0.000 0.750 96 E HN 0.417 nan 8.360 nan 0.000 0.458 97 Q N 0.982 120.812 119.800 0.050 0.000 2.020 97 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 97 Q C 2.401 178.455 176.000 0.089 0.000 0.982 97 Q CA 1.609 57.447 55.803 0.059 0.000 0.838 97 Q CB -0.333 28.451 28.738 0.077 0.000 0.899 97 Q HN 0.367 nan 8.270 nan 0.000 0.423 98 A N 1.494 124.423 122.820 0.181 0.000 1.883 98 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 98 A C 2.087 179.680 177.584 0.016 0.000 1.186 98 A CA 1.703 53.900 52.037 0.266 0.000 0.624 98 A CB -0.593 18.657 19.000 0.418 0.000 0.822 98 A HN 0.225 nan 8.150 nan 0.000 0.444 99 R N -0.332 120.185 120.500 0.028 0.000 2.081 99 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 99 R C 2.355 178.617 176.300 -0.065 0.000 1.131 99 R CA 1.893 57.985 56.100 -0.013 0.000 0.960 99 R CB -0.218 30.087 30.300 0.009 0.000 0.856 99 R HN 0.629 nan 8.270 nan 0.000 0.436 100 K N -0.135 120.229 120.400 -0.061 0.000 2.025 100 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 100 K C 1.949 178.451 176.600 -0.163 0.000 1.049 100 K CA 1.347 57.583 56.287 -0.085 0.000 0.933 100 K CB -0.178 32.287 32.500 -0.059 0.000 0.714 100 K HN 0.184 nan 8.250 nan 0.000 0.438 101 A N 1.751 124.431 122.820 -0.233 0.000 1.892 101 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 101 A C 2.026 179.364 177.584 -0.410 0.000 1.188 101 A CA 1.508 53.272 52.037 -0.456 0.000 0.631 101 A CB -0.720 17.915 19.000 -0.609 0.000 0.822 101 A HN 0.384 nan 8.150 nan 0.000 0.447 102 L N -0.416 120.619 121.223 -0.313 0.000 2.610 102 L HA 0.037 4.377 4.340 -0.000 0.000 0.232 102 L C 1.605 178.402 176.870 -0.121 0.000 1.149 102 L CA 0.084 54.836 54.840 -0.147 0.000 0.872 102 L CB -0.400 41.608 42.059 -0.085 0.000 0.992 102 L HN 0.371 nan 8.230 nan 0.000 0.447 103 L N -0.751 120.360 121.223 -0.187 0.000 2.554 103 L HA 0.021 4.361 4.340 -0.000 0.000 0.226 103 L C 1.020 177.783 176.870 -0.179 0.000 1.137 103 L CA 0.236 54.910 54.840 -0.278 0.000 0.863 103 L CB -0.123 41.790 42.059 -0.245 0.000 0.985 103 L HN 0.255 nan 8.230 nan 0.000 0.451 104 D N 0.742 121.094 120.400 -0.081 0.000 2.312 104 D HA -0.010 4.630 4.640 -0.000 0.000 0.252 104 D C 0.710 177.064 176.300 0.090 0.000 1.150 104 D CA -0.040 53.966 54.000 0.009 0.000 0.870 104 D CB 1.403 42.210 40.800 0.013 0.000 1.153 104 D HN 0.187 nan 8.370 nan 0.000 0.457 105 E N 3.124 123.376 120.200 0.087 0.000 2.072 105 E HA -0.293 4.057 4.350 -0.000 0.000 0.218 105 E C 1.610 178.272 176.600 0.104 0.000 1.051 105 E CA 1.559 58.033 56.400 0.124 0.000 0.880 105 E CB -0.048 29.726 29.700 0.123 0.000 0.783 105 E HN 0.558 nan 8.360 nan 0.000 0.473 106 N N -0.199 118.499 118.700 -0.003 0.000 2.061 106 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 106 N C 1.892 177.366 175.510 -0.060 0.000 1.030 106 N CA 1.371 54.372 53.050 -0.081 0.000 0.856 106 N CB -0.399 37.971 38.487 -0.196 0.000 1.023 106 N HN 0.225 nan 8.380 nan 0.000 0.424 107 Y N 0.208 120.463 120.300 -0.074 0.000 2.200 107 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 107 Y C 2.280 178.143 175.900 -0.061 0.000 1.137 107 Y CA 0.857 58.897 58.100 -0.099 0.000 1.163 107 Y CB -0.695 37.658 38.460 -0.177 0.000 0.988 107 Y HN 0.023 nan 8.280 nan 0.000 0.518 108 F N -0.023 119.917 119.950 -0.017 0.000 2.102 108 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 108 F C 2.359 178.113 175.800 -0.076 0.000 1.105 108 F CA 1.602 59.559 58.000 -0.072 0.000 1.239 108 F CB -0.528 38.422 39.000 -0.084 0.000 0.991 108 F HN -0.000 nan 8.300 nan 0.000 0.474 109 G N -0.929 107.799 108.800 -0.119 0.000 2.408 109 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 109 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 109 G C 1.554 176.326 174.900 -0.213 0.000 1.150 109 G CA 1.247 46.214 45.100 -0.222 0.000 0.776 109 G HN 0.380 nan 8.290 nan 0.000 0.542 110 T N 1.508 115.959 114.554 -0.172 0.000 2.746 110 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 110 T C 2.481 177.126 174.700 -0.092 0.000 1.039 110 T CA 1.102 63.108 62.100 -0.156 0.000 1.142 110 T CB -0.165 68.566 68.868 -0.229 0.000 0.866 110 T HN 0.025 nan 8.240 nan 0.000 0.444 111 M N 0.772 120.314 119.600 -0.097 0.000 2.213 111 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 111 M C 2.212 178.484 176.300 -0.047 0.000 1.062 111 M CA 1.179 56.481 55.300 0.002 0.000 1.105 111 M CB -1.286 31.307 32.600 -0.012 0.000 1.385 111 M HN 0.277 nan 8.290 nan 0.000 0.417 112 L N -1.167 119.918 121.223 -0.229 0.000 2.017 112 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 112 L C 2.438 179.248 176.870 -0.100 0.000 1.073 112 L CA 0.801 55.507 54.840 -0.224 0.000 0.745 112 L CB -0.797 41.062 42.059 -0.334 0.000 0.894 112 L HN 0.044 nan 8.230 nan 0.000 0.432 113 V N -1.011 118.852 119.914 -0.084 0.000 2.407 113 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 113 V C 2.240 178.344 176.094 0.018 0.000 1.055 113 V CA 1.720 63.992 62.300 -0.047 0.000 1.049 113 V CB -0.669 31.118 31.823 -0.060 0.000 0.662 113 V HN 0.405 nan 8.190 nan 0.000 0.455 114 Y N 1.491 121.744 120.300 -0.078 0.000 2.274 114 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 114 Y C 2.036 177.918 175.900 -0.029 0.000 1.145 114 Y CA 1.307 59.380 58.100 -0.045 0.000 1.203 114 Y CB 0.073 38.517 38.460 -0.026 0.000 0.984 114 Y HN 0.108 nan 8.280 nan 0.000 0.533 115 K N -0.196 120.117 120.400 -0.145 0.000 2.446 115 K HA 0.298 4.618 4.320 -0.000 0.000 0.203 115 K C 1.336 177.863 176.600 -0.123 0.000 1.027 115 K CA 0.577 56.743 56.287 -0.202 0.000 1.166 115 K CB -0.156 32.293 32.500 -0.084 0.000 0.869 115 K HN 0.457 nan 8.250 nan 0.000 0.504 116 G N 1.299 110.038 108.800 -0.101 0.000 2.179 116 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 116 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 116 G C 0.839 175.721 174.900 -0.030 0.000 0.977 116 G CA 0.342 45.404 45.100 -0.064 0.000 0.641 116 G HN 0.362 nan 8.290 nan 0.000 0.533 117 L N 0.246 121.457 121.223 -0.019 0.000 2.551 117 L HA 0.505 4.845 4.340 -0.000 0.000 0.228 117 L C 1.449 178.326 176.870 0.012 0.000 1.153 117 L CA 1.036 55.892 54.840 0.027 0.000 0.851 117 L CB -0.218 41.872 42.059 0.052 0.000 0.959 117 L HN 0.708 nan 8.230 nan 0.000 0.451 118 A N -1.516 121.284 122.820 -0.033 0.000 2.610 118 A HA 0.445 4.765 4.320 -0.000 0.000 0.291 118 A C -0.671 176.876 177.584 -0.062 0.000 1.086 118 A CA -0.620 51.384 52.037 -0.055 0.000 0.677 118 A CB 0.993 19.940 19.000 -0.088 0.000 1.278 118 A HN -0.028 nan 8.150 nan 0.000 0.414 119 D N -0.167 120.190 120.400 -0.071 0.000 2.388 119 D HA 0.363 5.003 4.640 -0.000 0.000 0.208 119 D C 0.714 176.964 176.300 -0.084 0.000 1.035 119 D CA 1.545 55.504 54.000 -0.068 0.000 0.875 119 D CB 1.085 41.848 40.800 -0.061 0.000 0.984 119 D HN 0.990 nan 8.370 nan 0.000 0.508 120 G N 0.422 109.152 108.800 -0.118 0.000 2.616 120 G HA2 0.463 4.423 3.960 -0.000 0.000 0.294 120 G HA3 0.463 4.423 3.960 -0.000 0.000 0.294 120 G C -1.968 172.807 174.900 -0.208 0.000 1.489 120 G CA -0.727 44.289 45.100 -0.140 0.000 0.836 120 G HN 0.086 nan 8.290 nan 0.000 0.527 121 L N 0.619 121.715 121.223 -0.211 0.000 2.322 121 L HA 0.932 5.272 4.340 -0.000 0.000 0.269 121 L C -1.007 175.679 176.870 -0.306 0.000 1.012 121 L CA -1.072 53.604 54.840 -0.272 0.000 0.815 121 L CB 2.194 44.132 42.059 -0.202 0.000 1.295 121 L HN 0.393 nan 8.230 nan 0.000 0.438 122 V N 3.297 122.973 119.914 -0.397 0.000 2.559 122 V HA 0.467 4.587 4.120 -0.000 0.000 0.289 122 V C -0.503 175.480 176.094 -0.184 0.000 1.036 122 V CA -0.184 61.920 62.300 -0.327 0.000 0.887 122 V CB 1.299 32.826 31.823 -0.494 0.000 1.022 122 V HN 0.873 nan 8.190 nan 0.000 0.442 123 S N 2.839 118.491 115.700 -0.080 0.000 2.851 123 S HA 0.922 5.392 4.470 -0.000 0.000 0.313 123 S C 0.762 175.391 174.600 0.048 0.000 1.163 123 S CA 0.688 58.896 58.200 0.014 0.000 0.850 123 S CB 1.952 65.138 63.200 -0.022 0.000 1.245 123 S HN 1.870 nan 8.310 nan 0.000 0.558 124 G N 0.207 109.081 108.800 0.125 0.000 2.352 124 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.204 124 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.204 124 G C 1.084 176.050 174.900 0.109 0.000 1.004 124 G CA 0.463 45.631 45.100 0.113 0.000 0.648 124 G HN 1.397 nan 8.290 nan 0.000 0.491 125 A N 0.164 123.046 122.820 0.104 0.000 2.178 125 A HA 0.581 4.901 4.320 -0.000 0.000 0.218 125 A C 1.823 179.425 177.584 0.030 0.000 1.157 125 A CA 2.309 54.387 52.037 0.068 0.000 0.689 125 A CB -0.280 18.764 19.000 0.073 0.000 0.787 125 A HN 2.025 nan 8.150 nan 0.000 0.465 126 A N -1.077 121.748 122.820 0.008 0.000 2.602 126 A HA 0.496 4.816 4.320 -0.000 0.000 0.238 126 A C -0.185 177.150 177.584 -0.414 0.000 0.863 126 A CA -0.418 51.523 52.037 -0.160 0.000 1.148 126 A CB 0.240 19.122 19.000 -0.197 0.000 1.227 126 A HN 0.431 nan 8.150 nan 0.000 0.460 127 H N -0.240 118.850 119.070 0.033 0.000 3.017 127 H HA 0.426 4.982 4.556 0.000 0.000 0.346 127 H C -0.108 175.239 175.328 0.031 0.000 1.286 127 H CA 0.051 56.120 56.048 0.034 0.000 1.120 127 H CB 1.928 31.712 29.762 0.036 0.000 1.860 127 H HN 0.404 nan 8.280 nan 0.000 0.542 128 S N -0.106 115.692 115.700 0.164 0.000 2.593 128 S HA 0.025 4.495 4.470 -0.000 0.000 0.269 128 S C 0.958 175.614 174.600 0.093 0.000 1.334 128 S CA -0.031 58.230 58.200 0.102 0.000 1.015 128 S CB 0.894 64.145 63.200 0.084 0.000 0.912 128 S HN 0.615 nan 8.310 nan 0.000 0.541 129 T N 1.877 116.471 114.554 0.067 0.000 2.929 129 T HA -0.035 4.315 4.350 -0.000 0.000 0.271 129 T C 2.044 176.766 174.700 0.037 0.000 1.085 129 T CA 1.316 63.445 62.100 0.049 0.000 1.125 129 T CB -0.712 68.184 68.868 0.046 0.000 0.874 129 T HN 0.802 nan 8.240 nan 0.000 0.494 130 A N 2.029 124.876 122.820 0.045 0.000 1.873 130 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 130 A C 2.061 179.665 177.584 0.034 0.000 1.186 130 A CA 1.463 53.523 52.037 0.039 0.000 0.616 130 A CB -0.617 18.411 19.000 0.047 0.000 0.823 130 A HN 0.295 nan 8.150 nan 0.000 0.442 131 D N -0.739 119.692 120.400 0.051 0.000 2.311 131 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 131 D C 1.721 177.998 176.300 -0.039 0.000 0.972 131 D CA 1.591 55.614 54.000 0.038 0.000 0.887 131 D CB -0.175 40.673 40.800 0.080 0.000 0.915 131 D HN 0.453 nan 8.370 nan 0.000 0.497 132 T N -0.790 113.740 114.554 -0.040 0.000 2.925 132 T HA -0.026 4.324 4.350 -0.000 0.000 0.245 132 T C 1.965 176.609 174.700 -0.093 0.000 1.025 132 T CA 0.268 62.316 62.100 -0.085 0.000 1.149 132 T CB -0.215 68.622 68.868 -0.051 0.000 0.866 132 T HN -0.025 nan 8.240 nan 0.000 0.437 133 V N 2.060 121.942 119.914 -0.054 0.000 2.759 133 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 133 V C 2.485 178.541 176.094 -0.062 0.000 1.080 133 V CA 1.839 64.107 62.300 -0.053 0.000 1.101 133 V CB -0.452 31.358 31.823 -0.022 0.000 0.698 133 V HN 0.287 nan 8.190 nan 0.000 0.477 134 R N 1.700 122.169 120.500 -0.051 0.000 2.109 134 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 134 R C -0.029 176.200 176.300 -0.119 0.000 1.132 134 R CA 2.602 58.682 56.100 -0.034 0.000 0.907 134 R CB -1.748 28.577 30.300 0.041 0.000 0.825 134 R HN 0.461 nan 8.270 nan 0.000 0.432 135 P HA -0.182 nan 4.420 nan 0.000 0.217 135 P C 0.813 177.934 177.300 -0.299 0.000 1.148 135 P CA 2.113 64.881 63.100 -0.553 0.000 0.828 135 P CB -0.229 30.732 31.700 -1.232 0.000 0.783 136 A N -0.059 122.627 122.820 -0.224 0.000 1.986 136 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 136 A C 2.384 179.898 177.584 -0.117 0.000 1.171 136 A CA 1.515 53.460 52.037 -0.153 0.000 0.640 136 A CB -1.481 17.450 19.000 -0.116 0.000 0.811 136 A HN 0.195 nan 8.150 nan 0.000 0.451 137 L N -1.627 119.538 121.223 -0.098 0.000 2.307 137 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 137 L C 2.719 179.544 176.870 -0.075 0.000 1.099 137 L CA 0.657 55.455 54.840 -0.069 0.000 0.816 137 L CB -0.352 41.682 42.059 -0.041 0.000 0.952 137 L HN 0.451 nan 8.230 nan 0.000 0.455 138 Q N -0.201 119.554 119.800 -0.076 0.000 2.096 138 Q HA -0.080 4.260 4.340 -0.000 0.000 0.197 138 Q C 1.964 177.890 176.000 -0.123 0.000 0.964 138 Q CA 1.026 56.794 55.803 -0.057 0.000 0.838 138 Q CB 0.337 29.102 28.738 0.045 0.000 0.906 138 Q HN 0.401 nan 8.270 nan 0.000 0.444 139 I N 0.570 121.042 120.570 -0.162 0.000 2.641 139 I HA 0.020 4.190 4.170 -0.000 0.000 0.232 139 I C 1.524 177.370 176.117 -0.451 0.000 1.060 139 I CA 0.530 61.638 61.300 -0.320 0.000 1.417 139 I CB -0.944 36.901 38.000 -0.259 0.000 1.227 139 I HN 0.049 nan 8.210 nan 0.000 0.434 140 I N 0.957 121.360 120.570 -0.278 0.000 2.882 140 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 140 I C 0.531 176.589 176.117 -0.099 0.000 1.139 140 I CA 0.206 61.431 61.300 -0.126 0.000 1.379 140 I CB 0.499 38.475 38.000 -0.041 0.000 1.410 140 I HN 0.229 nan 8.210 nan 0.000 0.594 141 K N 1.248 121.624 120.400 -0.040 0.000 2.047 141 K HA 0.469 4.789 4.320 -0.000 0.000 0.244 141 K C -0.682 175.909 176.600 -0.014 0.000 1.048 141 K CA -0.741 55.524 56.287 -0.035 0.000 0.871 141 K CB 1.375 33.855 32.500 -0.034 0.000 1.445 141 K HN 0.697 nan 8.250 nan 0.000 0.514 142 T N -0.258 114.290 114.554 -0.010 0.000 2.913 142 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 142 T C 0.219 174.922 174.700 0.004 0.000 1.008 142 T CA -0.781 61.317 62.100 -0.003 0.000 1.067 142 T CB 1.133 70.000 68.868 -0.002 0.000 0.996 142 T HN 0.256 nan 8.240 nan 0.000 0.513 143 K N 0.583 120.987 120.400 0.006 0.000 2.159 143 K HA 0.052 4.372 4.320 -0.000 0.000 0.242 143 K C 1.549 178.154 176.600 0.007 0.000 1.043 143 K CA -0.319 55.973 56.287 0.008 0.000 0.856 143 K CB 0.177 32.681 32.500 0.008 0.000 1.072 143 K HN 0.867 nan 8.250 nan 0.000 0.514 144 E N 0.513 120.717 120.200 0.007 0.000 2.237 144 E HA -0.249 4.101 4.350 -0.000 0.000 0.249 144 E C 0.927 177.529 176.600 0.005 0.000 1.035 144 E CA 2.445 58.849 56.400 0.006 0.000 0.992 144 E CB -0.621 29.081 29.700 0.005 0.000 0.899 144 E HN 0.741 nan 8.360 nan 0.000 0.525 145 G N -0.482 108.320 108.800 0.004 0.000 3.959 145 G HA2 0.431 4.391 3.960 -0.000 0.000 0.298 145 G HA3 0.431 4.391 3.960 -0.000 0.000 0.298 145 G C -0.889 174.013 174.900 0.004 0.000 1.211 145 G CA -0.047 45.055 45.100 0.003 0.000 1.001 145 G HN 0.166 nan 8.290 nan 0.000 0.561 146 V N 0.079 119.996 119.914 0.005 0.000 2.581 146 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 146 V C 0.480 176.577 176.094 0.004 0.000 1.041 146 V CA -0.644 61.660 62.300 0.006 0.000 0.907 146 V CB 1.975 33.803 31.823 0.008 0.000 0.994 146 V HN 0.374 nan 8.190 nan 0.000 0.442 147 K N 1.894 122.297 120.400 0.005 0.000 2.399 147 K HA 0.359 4.679 4.320 -0.000 0.000 0.196 147 K C 0.057 176.659 176.600 0.004 0.000 1.117 147 K CA 0.213 56.502 56.287 0.003 0.000 0.965 147 K CB 0.609 33.111 32.500 0.004 0.000 0.983 147 K HN 0.513 nan 8.250 nan 0.000 0.531 148 K N 0.731 121.136 120.400 0.008 0.000 2.509 148 K HA 0.306 4.626 4.320 -0.000 0.000 0.266 148 K C -0.989 175.619 176.600 0.013 0.000 0.987 148 K CA -0.718 55.575 56.287 0.010 0.000 0.868 148 K CB 2.263 34.771 32.500 0.014 0.000 1.421 148 K HN -0.151 nan 8.250 nan 0.000 0.444 149 T N 0.216 114.778 114.554 0.013 0.000 2.902 149 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 149 T C -0.180 174.536 174.700 0.028 0.000 0.992 149 T CA -0.863 61.246 62.100 0.016 0.000 1.015 149 T CB 1.140 70.013 68.868 0.008 0.000 1.044 149 T HN 0.610 nan 8.240 nan 0.000 0.520 150 S N -0.643 115.079 115.700 0.037 0.000 2.588 150 S HA 0.755 5.225 4.470 -0.000 0.000 0.275 150 S C -0.407 174.230 174.600 0.062 0.000 1.130 150 S CA -1.254 56.979 58.200 0.055 0.000 0.855 150 S CB 1.873 65.111 63.200 0.064 0.000 1.116 150 S HN 1.082 nan 8.310 nan 0.000 0.472 151 G N 0.949 109.802 108.800 0.088 0.000 2.468 151 G HA2 0.576 4.536 3.960 -0.000 0.000 0.315 151 G HA3 0.576 4.536 3.960 -0.000 0.000 0.315 151 G C -0.160 174.847 174.900 0.177 0.000 1.203 151 G CA -0.706 44.453 45.100 0.098 0.000 0.962 151 G HN 1.130 nan 8.290 nan 0.000 0.476 152 V N 0.781 120.773 119.914 0.130 0.000 3.109 152 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 152 V C -0.928 175.271 176.094 0.175 0.000 1.074 152 V CA -1.216 61.209 62.300 0.208 0.000 1.033 152 V CB 1.541 33.452 31.823 0.145 0.000 1.111 152 V HN 0.373 nan 8.190 nan 0.000 0.458 153 F N 1.592 121.489 119.950 -0.088 0.000 2.556 153 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 153 F C -0.280 175.390 175.800 -0.217 0.000 1.106 153 F CA -1.096 56.776 58.000 -0.213 0.000 0.911 153 F CB 2.010 40.773 39.000 -0.394 0.000 1.190 153 F HN 0.327 nan 8.300 nan 0.000 0.448 154 I N 4.735 125.215 120.570 -0.150 0.000 2.353 154 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 154 I C -0.292 175.710 176.117 -0.191 0.000 0.992 154 I CA -0.719 60.411 61.300 -0.284 0.000 1.268 154 I CB 0.962 38.601 38.000 -0.601 0.000 1.387 154 I HN 0.382 nan 8.210 nan 0.000 0.478 155 M N 5.493 124.982 119.600 -0.184 0.000 2.294 155 M HA 0.697 5.177 4.480 -0.000 0.000 0.335 155 M C -0.214 176.095 176.300 0.016 0.000 1.079 155 M CA -0.607 54.615 55.300 -0.130 0.000 0.982 155 M CB 1.549 33.898 32.600 -0.419 0.000 1.651 155 M HN 0.698 nan 8.290 nan 0.000 0.437 156 A N 3.569 126.463 122.820 0.124 0.000 2.520 156 A HA 0.877 5.197 4.320 -0.000 0.000 0.298 156 A C -0.893 176.618 177.584 -0.123 0.000 1.051 156 A CA -0.769 51.269 52.037 0.001 0.000 0.690 156 A CB 2.266 21.198 19.000 -0.114 0.000 1.281 156 A HN 0.807 nan 8.150 nan 0.000 0.402 157 R N 1.940 122.224 120.500 -0.359 0.000 2.605 157 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 157 R C 0.662 176.759 176.300 -0.338 0.000 1.226 157 R CA 0.678 56.428 56.100 -0.584 0.000 0.981 157 R CB 0.916 30.323 30.300 -1.488 0.000 1.215 157 R HN 2.382 nan 8.270 nan 0.000 0.428 158 G N 3.780 112.454 108.800 -0.209 0.000 2.646 158 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.324 158 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.324 158 G C 0.567 175.406 174.900 -0.101 0.000 1.195 158 G CA 0.844 45.867 45.100 -0.128 0.000 0.976 158 G HN 0.600 nan 8.290 nan 0.000 0.546 159 E N 1.525 121.679 120.200 -0.077 0.000 2.318 159 E HA 0.227 4.577 4.350 -0.000 0.000 0.193 159 E C 1.109 177.668 176.600 -0.068 0.000 0.998 159 E CA 0.688 57.057 56.400 -0.050 0.000 0.859 159 E CB 0.031 29.721 29.700 -0.017 0.000 0.812 159 E HN 0.624 nan 8.360 nan 0.000 0.492 160 E N 1.058 121.199 120.200 -0.098 0.000 2.366 160 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 160 E C -0.565 175.840 176.600 -0.325 0.000 1.015 160 E CA 0.360 56.655 56.400 -0.175 0.000 0.906 160 E CB 0.730 30.415 29.700 -0.026 0.000 0.979 160 E HN 0.131 nan 8.360 nan 0.000 0.443 161 Q N 2.795 122.294 119.800 -0.502 0.000 2.275 161 Q HA 0.355 4.695 4.340 -0.000 0.000 0.266 161 Q C -1.405 174.399 176.000 -0.326 0.000 1.002 161 Q CA -0.406 55.183 55.803 -0.357 0.000 0.761 161 Q CB 1.444 30.101 28.738 -0.134 0.000 1.255 161 Q HN 0.514 nan 8.270 nan 0.000 0.446 162 Y N -0.190 120.219 120.300 0.181 0.000 2.605 162 Y HA 0.730 5.280 4.550 -0.000 0.000 0.343 162 Y C -0.255 175.760 175.900 0.192 0.000 1.036 162 Y CA -1.469 56.805 58.100 0.291 0.000 1.065 162 Y CB 1.760 40.494 38.460 0.458 0.000 1.288 162 Y HN 0.214 nan 8.280 nan 0.000 0.481 163 V N 2.173 122.417 119.914 0.550 0.000 2.495 163 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 163 V C -0.927 175.619 176.094 0.754 0.000 1.031 163 V CA -0.947 61.598 62.300 0.409 0.000 0.871 163 V CB 1.464 33.443 31.823 0.260 0.000 0.988 163 V HN 0.596 nan 8.190 nan 0.000 0.432 164 F N 2.815 122.919 119.950 0.256 0.000 2.402 164 F HA 0.649 5.176 4.527 -0.000 0.000 0.355 164 F C 0.771 176.712 175.800 0.235 0.000 1.123 164 F CA -0.991 57.193 58.000 0.305 0.000 1.021 164 F CB 1.621 40.690 39.000 0.115 0.000 1.160 164 F HN 0.594 nan 8.300 nan 0.000 0.451 165 A N 3.271 126.345 122.820 0.424 0.000 2.451 165 A HA 0.107 4.427 4.320 -0.000 0.000 0.266 165 A C 0.105 177.808 177.584 0.198 0.000 1.119 165 A CA -0.338 51.867 52.037 0.279 0.000 0.786 165 A CB -0.147 18.993 19.000 0.234 0.000 1.061 165 A HN 0.817 nan 8.150 nan 0.000 0.503 166 D N 1.156 121.648 120.400 0.153 0.000 3.323 166 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 166 D C 0.347 176.669 176.300 0.036 0.000 1.187 166 D CA 1.030 55.095 54.000 0.108 0.000 0.932 166 D CB -0.759 40.095 40.800 0.090 0.000 0.814 166 D HN 0.561 nan 8.370 nan 0.000 0.397 167 C N 2.023 121.331 119.300 0.013 0.000 2.881 167 C HA 0.723 5.183 4.460 -0.000 0.000 0.290 167 C C 1.522 176.532 174.990 0.033 0.000 1.362 167 C CA 0.116 59.059 59.018 -0.124 0.000 1.757 167 C CB -0.653 26.827 27.740 -0.432 0.000 2.265 167 C HN 0.658 nan 8.230 nan 0.000 0.600 168 A N 0.057 122.952 122.820 0.126 0.000 1.690 168 A HA 0.391 4.711 4.320 -0.000 0.000 0.213 168 A C 1.295 178.938 177.584 0.097 0.000 1.785 168 A CA 0.188 52.319 52.037 0.156 0.000 1.230 168 A CB -0.203 18.947 19.000 0.250 0.000 1.175 168 A HN 0.233 nan 8.150 nan 0.000 0.468 169 I N 0.396 121.016 120.570 0.083 0.000 2.479 169 I HA -0.037 4.133 4.170 -0.000 0.000 0.226 169 I C 0.910 177.055 176.117 0.047 0.000 1.060 169 I CA 0.414 61.749 61.300 0.058 0.000 1.380 169 I CB -0.455 37.575 38.000 0.050 0.000 1.192 169 I HN 0.277 nan 8.210 nan 0.000 0.411 170 N N 1.944 120.671 118.700 0.045 0.000 2.414 170 N HA -0.039 4.701 4.740 -0.000 0.000 0.268 170 N C 0.547 176.079 175.510 0.037 0.000 1.286 170 N CA 0.336 53.409 53.050 0.038 0.000 0.896 170 N CB 0.956 39.467 38.487 0.039 0.000 1.093 170 N HN 0.175 nan 8.380 nan 0.000 0.480 171 I N 3.278 123.868 120.570 0.033 0.000 2.110 171 I HA -0.104 4.066 4.170 -0.000 0.000 0.236 171 I C 1.266 177.402 176.117 0.032 0.000 1.068 171 I CA 1.243 62.561 61.300 0.031 0.000 1.333 171 I CB -0.259 37.757 38.000 0.027 0.000 1.054 171 I HN 0.650 nan 8.210 nan 0.000 0.402 172 A N 1.746 124.584 122.820 0.030 0.000 3.064 172 A HA 0.458 4.778 4.320 -0.000 0.000 0.339 172 A C -2.312 175.289 177.584 0.028 0.000 1.078 172 A CA -1.256 50.799 52.037 0.030 0.000 0.869 172 A CB -0.869 18.147 19.000 0.027 0.000 1.067 172 A HN 0.076 nan 8.150 nan 0.000 0.480 173 P HA 0.190 nan 4.420 nan 0.000 0.268 173 P C -0.788 176.524 177.300 0.020 0.000 1.208 173 P CA 0.370 63.486 63.100 0.027 0.000 0.777 173 P CB 0.962 32.682 31.700 0.033 0.000 0.875 174 D N -0.638 119.771 120.400 0.015 0.000 2.592 174 D HA 0.225 4.865 4.640 -0.000 0.000 0.259 174 D C 1.185 177.487 176.300 0.003 0.000 1.144 174 D CA -0.794 53.212 54.000 0.009 0.000 1.080 174 D CB -0.119 40.685 40.800 0.008 0.000 1.225 174 D HN 0.086 nan 8.370 nan 0.000 0.619 175 S N -0.890 114.808 115.700 -0.003 0.000 2.368 175 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 175 S C 1.714 176.310 174.600 -0.006 0.000 1.044 175 S CA 1.347 59.542 58.200 -0.009 0.000 1.062 175 S CB -0.411 62.782 63.200 -0.010 0.000 0.931 175 S HN 0.473 nan 8.310 nan 0.000 0.440 176 Q N 0.939 120.737 119.800 -0.002 0.000 2.084 176 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 176 Q C 1.786 177.787 176.000 0.002 0.000 0.978 176 Q CA 1.313 57.116 55.803 -0.001 0.000 0.844 176 Q CB -0.667 28.071 28.738 0.001 0.000 0.898 176 Q HN 0.520 nan 8.270 nan 0.000 0.426 177 D N 0.078 120.482 120.400 0.007 0.000 2.084 177 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 177 D C 2.016 178.324 176.300 0.014 0.000 0.990 177 D CA 0.537 54.544 54.000 0.013 0.000 0.826 177 D CB -0.161 40.649 40.800 0.017 0.000 0.971 177 D HN 0.125 nan 8.370 nan 0.000 0.453 178 L N 1.063 122.292 121.223 0.011 0.000 2.013 178 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 178 L C 2.524 179.393 176.870 -0.001 0.000 1.073 178 L CA 1.495 56.341 54.840 0.009 0.000 0.753 178 L CB -1.582 40.475 42.059 -0.003 0.000 0.890 178 L HN -0.023 nan 8.230 nan 0.000 0.432 179 A N -0.634 122.180 122.820 -0.009 0.000 1.978 179 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 179 A C 2.353 179.934 177.584 -0.006 0.000 1.170 179 A CA 1.836 53.864 52.037 -0.015 0.000 0.636 179 A CB -0.436 18.554 19.000 -0.016 0.000 0.810 179 A HN 0.550 nan 8.150 nan 0.000 0.448 180 E N -0.251 119.951 120.200 0.003 0.000 2.051 180 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 180 E C 1.769 178.381 176.600 0.020 0.000 0.979 180 E CA 0.879 57.285 56.400 0.010 0.000 0.803 180 E CB -0.128 29.579 29.700 0.011 0.000 0.761 180 E HN 0.469 nan 8.360 nan 0.000 0.451 181 I N 1.582 122.168 120.570 0.027 0.000 2.315 181 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 181 I C 2.463 178.606 176.117 0.044 0.000 1.125 181 I CA 1.369 62.695 61.300 0.045 0.000 1.392 181 I CB -1.476 36.558 38.000 0.057 0.000 1.065 181 I HN 0.201 nan 8.210 nan 0.000 0.424 182 A N 1.125 123.958 122.820 0.021 0.000 1.872 182 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 182 A C 2.377 179.967 177.584 0.008 0.000 1.187 182 A CA 0.947 52.988 52.037 0.006 0.000 0.614 182 A CB -0.637 18.347 19.000 -0.027 0.000 0.826 182 A HN 0.313 nan 8.150 nan 0.000 0.442 183 I N -0.682 119.891 120.570 0.005 0.000 2.226 183 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 183 I C 2.568 178.699 176.117 0.023 0.000 1.100 183 I CA 1.608 62.913 61.300 0.008 0.000 1.374 183 I CB -0.233 37.770 38.000 0.004 0.000 1.057 183 I HN 0.277 nan 8.210 nan 0.000 0.413 184 E N 0.729 120.947 120.200 0.030 0.000 2.047 184 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 184 E C 2.322 178.958 176.600 0.060 0.000 0.987 184 E CA 1.331 57.755 56.400 0.041 0.000 0.799 184 E CB -0.115 29.610 29.700 0.040 0.000 0.752 184 E HN 0.243 nan 8.360 nan 0.000 0.449 185 S N 0.050 115.792 115.700 0.070 0.000 2.383 185 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 185 S C 1.978 176.634 174.600 0.094 0.000 1.030 185 S CA 0.973 59.231 58.200 0.097 0.000 1.002 185 S CB -0.335 62.933 63.200 0.113 0.000 0.829 185 S HN 0.444 nan 8.310 nan 0.000 0.467 186 A N 2.150 125.009 122.820 0.065 0.000 1.930 186 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 186 A C 2.003 179.626 177.584 0.066 0.000 1.175 186 A CA 1.459 53.529 52.037 0.056 0.000 0.627 186 A CB -0.638 18.377 19.000 0.024 0.000 0.815 186 A HN 0.584 nan 8.150 nan 0.000 0.443 187 N N -0.738 117.999 118.700 0.061 0.000 2.250 187 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 187 N C 1.506 177.068 175.510 0.086 0.000 1.017 187 N CA 1.706 54.791 53.050 0.059 0.000 0.866 187 N CB -0.090 38.423 38.487 0.043 0.000 0.985 187 N HN 0.366 nan 8.380 nan 0.000 0.429 188 T N 0.782 115.401 114.554 0.108 0.000 2.788 188 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 188 T C 1.887 176.741 174.700 0.257 0.000 1.044 188 T CA 1.204 63.402 62.100 0.162 0.000 1.139 188 T CB -0.303 68.663 68.868 0.164 0.000 0.867 188 T HN 0.409 nan 8.240 nan 0.000 0.454 189 A N 1.664 124.611 122.820 0.211 0.000 2.019 189 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 189 A C 2.268 179.994 177.584 0.237 0.000 1.164 189 A CA 1.104 53.285 52.037 0.240 0.000 0.644 189 A CB -0.280 18.816 19.000 0.160 0.000 0.805 189 A HN 0.261 nan 8.150 nan 0.000 0.449 190 K N -0.777 119.715 120.400 0.153 0.000 2.103 190 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 190 K C 1.929 178.578 176.600 0.080 0.000 1.048 190 K CA 1.470 57.817 56.287 0.100 0.000 0.930 190 K CB -0.420 32.116 32.500 0.061 0.000 0.716 190 K HN 0.656 nan 8.250 nan 0.000 0.444 191 M N -0.254 119.388 119.600 0.070 0.000 2.279 191 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 191 M C 0.574 176.743 176.300 -0.219 0.000 1.062 191 M CA 1.530 56.773 55.300 -0.095 0.000 1.099 191 M CB 0.094 32.593 32.600 -0.170 0.000 1.394 191 M HN -0.052 nan 8.290 nan 0.000 0.426 192 F N 0.537 120.502 119.950 0.025 0.000 2.639 192 F HA 0.144 4.671 4.527 -0.000 0.000 0.300 192 F C 0.237 176.047 175.800 0.016 0.000 1.109 192 F CA -0.331 57.678 58.000 0.015 0.000 1.335 192 F CB -0.032 38.971 39.000 0.004 0.000 1.014 192 F HN 0.137 nan 8.300 nan 0.000 0.537 193 D N 0.592 121.072 120.400 0.133 0.000 2.837 193 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 193 D C -0.120 176.243 176.300 0.105 0.000 1.152 193 D CA 0.596 54.651 54.000 0.092 0.000 0.736 193 D CB -1.078 39.760 40.800 0.064 0.000 1.084 193 D HN 0.115 nan 8.370 nan 0.000 0.429 194 I N 0.492 121.144 120.570 0.137 0.000 2.396 194 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 194 I C 0.983 177.159 176.117 0.098 0.000 0.999 194 I CA -0.465 60.908 61.300 0.122 0.000 1.310 194 I CB 1.484 39.571 38.000 0.146 0.000 1.404 194 I HN -0.190 nan 8.210 nan 0.000 0.496 195 E N 8.066 128.315 120.200 0.082 0.000 2.044 195 E HA 0.314 4.664 4.350 -0.000 0.000 0.282 195 E C -2.394 174.240 176.600 0.056 0.000 1.031 195 E CA -2.147 54.289 56.400 0.060 0.000 0.824 195 E CB 0.548 30.277 29.700 0.048 0.000 1.076 195 E HN 0.195 nan 8.360 nan 0.000 0.395 196 P HA -0.034 nan 4.420 nan 0.000 0.260 196 P C -0.921 176.375 177.300 -0.006 0.000 1.172 196 P CA 0.578 63.695 63.100 0.029 0.000 0.760 196 P CB 0.435 32.150 31.700 0.024 0.000 0.773 197 R N 2.474 122.953 120.500 -0.035 0.000 2.985 197 R HA 0.258 4.598 4.340 -0.000 0.000 0.259 197 R C -1.182 175.011 176.300 -0.179 0.000 1.815 197 R CA -0.589 55.457 56.100 -0.089 0.000 1.278 197 R CB 1.036 31.296 30.300 -0.067 0.000 1.403 197 R HN 0.223 nan 8.270 nan 0.000 0.534 198 V N 1.561 121.366 119.914 -0.182 0.000 2.649 198 V HA 0.577 4.697 4.120 -0.000 0.000 0.292 198 V C 0.404 176.278 176.094 -0.367 0.000 1.055 198 V CA -0.470 61.684 62.300 -0.244 0.000 1.023 198 V CB 1.526 33.254 31.823 -0.159 0.000 0.992 198 V HN 0.701 nan 8.190 nan 0.000 0.480 199 A N 6.437 128.982 122.820 -0.457 0.000 2.375 199 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 199 A C -0.437 176.905 177.584 -0.403 0.000 1.160 199 A CA -0.690 51.010 52.037 -0.561 0.000 0.747 199 A CB 0.931 19.552 19.000 -0.631 0.000 1.170 199 A HN 0.688 nan 8.150 nan 0.000 0.458 200 M N 4.363 123.740 119.600 -0.371 0.000 2.193 200 M HA 0.248 4.728 4.480 -0.000 0.000 0.342 200 M C -0.298 175.884 176.300 -0.195 0.000 1.413 200 M CA 0.393 55.554 55.300 -0.232 0.000 1.191 200 M CB -0.631 31.859 32.600 -0.184 0.000 1.633 200 M HN 0.527 nan 8.290 nan 0.000 0.458 201 L N 1.550 122.658 121.223 -0.192 0.000 2.466 201 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 201 L C 0.828 177.619 176.870 -0.131 0.000 1.189 201 L CA -0.061 54.685 54.840 -0.156 0.000 0.813 201 L CB 1.056 42.933 42.059 -0.304 0.000 1.118 201 L HN 0.844 nan 8.230 nan 0.000 0.471 202 S N -0.655 114.984 115.700 -0.102 0.000 2.671 202 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 202 S C -0.610 173.933 174.600 -0.095 0.000 1.166 202 S CA -0.595 57.492 58.200 -0.189 0.000 0.868 202 S CB 0.681 63.692 63.200 -0.315 0.000 1.190 202 S HN 0.435 nan 8.310 nan 0.000 0.494 203 F N 2.023 121.983 119.950 0.016 0.000 2.668 203 F HA 0.709 5.236 4.527 0.000 0.000 0.297 203 F C 0.284 176.092 175.800 0.014 0.000 1.124 203 F CA -0.087 57.922 58.000 0.015 0.000 1.353 203 F CB -0.461 38.545 39.000 0.010 0.000 0.992 203 F HN 0.511 nan 8.300 nan 0.000 0.524 204 S N -1.210 114.536 115.700 0.076 0.000 2.547 204 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 204 S C -0.872 173.732 174.600 0.008 0.000 1.150 204 S CA -0.588 57.665 58.200 0.089 0.000 0.850 204 S CB 1.620 64.884 63.200 0.106 0.000 1.118 204 S HN 0.073 nan 8.310 nan 0.000 0.461 205 T N 2.614 117.161 114.554 -0.011 0.000 2.770 205 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 205 T C -0.470 174.198 174.700 -0.053 0.000 0.988 205 T CA -0.883 61.177 62.100 -0.067 0.000 0.957 205 T CB 0.922 69.673 68.868 -0.195 0.000 0.930 205 T HN 0.771 nan 8.240 nan 0.000 0.443 206 K N 2.270 122.669 120.400 -0.001 0.000 3.491 206 K HA -0.284 4.036 4.320 -0.000 0.000 0.271 206 K C 1.140 177.738 176.600 -0.004 0.000 0.852 206 K CA 0.793 57.090 56.287 0.016 0.000 0.651 206 K CB -1.586 30.923 32.500 0.015 0.000 1.568 206 K HN 1.171 nan 8.250 nan 0.000 0.452 207 G N -1.754 107.045 108.800 -0.001 0.000 2.545 207 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.195 207 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.195 207 G C 0.994 175.904 174.900 0.016 0.000 1.009 207 G CA 0.152 45.255 45.100 0.005 0.000 0.703 207 G HN 0.270 nan 8.290 nan 0.000 0.479 208 S N 0.568 116.278 115.700 0.016 0.000 2.422 208 S HA 0.010 4.480 4.470 -0.000 0.000 0.248 208 S C 1.510 176.149 174.600 0.065 0.000 1.069 208 S CA 2.368 60.589 58.200 0.036 0.000 1.214 208 S CB -0.363 62.866 63.200 0.048 0.000 1.122 208 S HN 1.907 nan 8.310 nan 0.000 0.432 209 A N 0.347 123.233 122.820 0.110 0.000 2.337 209 A HA 0.702 5.022 4.320 -0.000 0.000 0.331 209 A C -0.280 177.375 177.584 0.118 0.000 1.137 209 A CA -0.564 51.565 52.037 0.153 0.000 0.807 209 A CB 1.111 20.306 19.000 0.325 0.000 1.250 209 A HN 0.196 nan 8.150 nan 0.000 0.468 210 K N 1.577 122.039 120.400 0.103 0.000 2.616 210 K HA 0.473 4.793 4.320 -0.000 0.000 0.241 210 K C -0.851 175.799 176.600 0.084 0.000 0.961 210 K CA -0.032 56.296 56.287 0.068 0.000 0.942 210 K CB 1.405 33.929 32.500 0.040 0.000 1.153 210 K HN 0.955 nan 8.250 nan 0.000 0.452 211 S N 0.596 116.356 115.700 0.099 0.000 2.806 211 S HA 0.359 4.829 4.470 -0.000 0.000 0.306 211 S C 0.525 175.165 174.600 0.067 0.000 1.167 211 S CA -0.768 57.496 58.200 0.108 0.000 0.847 211 S CB 1.214 64.535 63.200 0.202 0.000 1.216 211 S HN 0.361 nan 8.310 nan 0.000 0.532 212 D N 0.921 121.360 120.400 0.065 0.000 2.097 212 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 212 D C 1.554 177.865 176.300 0.019 0.000 0.989 212 D CA 1.612 55.634 54.000 0.037 0.000 0.827 212 D CB -0.340 40.484 40.800 0.040 0.000 0.966 212 D HN 0.628 nan 8.370 nan 0.000 0.456 213 E N 0.060 120.288 120.200 0.045 0.000 2.097 213 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 213 E C 2.234 178.739 176.600 -0.158 0.000 1.000 213 E CA 1.910 58.302 56.400 -0.014 0.000 0.804 213 E CB -0.437 29.323 29.700 0.100 0.000 0.740 213 E HN 0.438 nan 8.360 nan 0.000 0.454 214 T N -1.811 112.629 114.554 -0.190 0.000 2.942 214 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 214 T C 1.804 176.436 174.700 -0.114 0.000 1.062 214 T CA 0.959 62.917 62.100 -0.237 0.000 1.139 214 T CB -0.036 68.714 68.868 -0.196 0.000 0.883 214 T HN -0.091 nan 8.240 nan 0.000 0.468 215 E N 1.559 121.723 120.200 -0.060 0.000 2.107 215 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 215 E C 2.146 178.724 176.600 -0.037 0.000 0.982 215 E CA 0.847 57.226 56.400 -0.035 0.000 0.809 215 E CB -0.268 29.424 29.700 -0.013 0.000 0.756 215 E HN 0.653 nan 8.360 nan 0.000 0.459 216 K N 0.078 120.455 120.400 -0.038 0.000 2.044 216 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 216 K C 1.829 178.404 176.600 -0.042 0.000 1.049 216 K CA 1.767 58.035 56.287 -0.031 0.000 0.927 216 K CB -0.140 32.345 32.500 -0.025 0.000 0.713 216 K HN 0.048 nan 8.250 nan 0.000 0.443 217 V N 1.072 120.946 119.914 -0.066 0.000 2.379 217 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 217 V C 2.500 178.556 176.094 -0.064 0.000 1.044 217 V CA 1.757 64.013 62.300 -0.073 0.000 1.036 217 V CB -0.578 31.181 31.823 -0.107 0.000 0.664 217 V HN 0.523 nan 8.190 nan 0.000 0.453 218 A N 0.086 122.872 122.820 -0.058 0.000 1.908 218 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 218 A C 1.988 179.551 177.584 -0.035 0.000 1.181 218 A CA 2.136 54.148 52.037 -0.041 0.000 0.627 218 A CB -0.649 18.332 19.000 -0.031 0.000 0.818 218 A HN 0.528 nan 8.150 nan 0.000 0.445 219 D N 0.016 120.398 120.400 -0.031 0.000 2.144 219 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 219 D C 2.234 178.518 176.300 -0.027 0.000 0.984 219 D CA 1.426 55.412 54.000 -0.024 0.000 0.834 219 D CB -0.476 40.312 40.800 -0.018 0.000 0.955 219 D HN 0.423 nan 8.370 nan 0.000 0.465 220 A N 0.666 123.466 122.820 -0.033 0.000 1.908 220 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 220 A C 2.509 180.067 177.584 -0.043 0.000 1.181 220 A CA 1.485 53.501 52.037 -0.035 0.000 0.627 220 A CB -0.759 18.217 19.000 -0.040 0.000 0.818 220 A HN 0.171 nan 8.150 nan 0.000 0.445 221 V N 0.331 120.213 119.914 -0.053 0.000 2.407 221 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 221 V C 2.492 178.558 176.094 -0.046 0.000 1.055 221 V CA 2.060 64.322 62.300 -0.063 0.000 1.049 221 V CB -0.659 31.120 31.823 -0.073 0.000 0.662 221 V HN 0.431 nan 8.190 nan 0.000 0.455 222 K N 0.267 120.647 120.400 -0.034 0.000 2.002 222 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 222 K C 2.080 178.666 176.600 -0.024 0.000 1.048 222 K CA 1.727 57.998 56.287 -0.025 0.000 0.930 222 K CB -0.599 31.890 32.500 -0.019 0.000 0.714 222 K HN 0.438 nan 8.250 nan 0.000 0.438 223 I N 1.231 121.788 120.570 -0.022 0.000 2.091 223 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 223 I C 2.617 178.722 176.117 -0.021 0.000 1.061 223 I CA 1.505 62.794 61.300 -0.018 0.000 1.317 223 I CB -0.669 37.322 38.000 -0.016 0.000 1.031 223 I HN 0.078 nan 8.210 nan 0.000 0.401 224 A N 0.932 123.736 122.820 -0.027 0.000 1.873 224 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 224 A C 2.370 179.936 177.584 -0.031 0.000 1.193 224 A CA 2.090 54.109 52.037 -0.030 0.000 0.629 224 A CB -0.653 18.321 19.000 -0.043 0.000 0.826 224 A HN 0.357 nan 8.150 nan 0.000 0.447 225 K N -0.989 119.390 120.400 -0.036 0.000 2.097 225 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 225 K C 2.207 178.794 176.600 -0.023 0.000 1.049 225 K CA 1.308 57.575 56.287 -0.033 0.000 0.933 225 K CB -0.101 32.378 32.500 -0.035 0.000 0.717 225 K HN 0.499 nan 8.250 nan 0.000 0.442 226 E N 1.141 121.330 120.200 -0.020 0.000 2.028 226 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 226 E C 1.986 178.578 176.600 -0.013 0.000 0.988 226 E CA 1.137 57.529 56.400 -0.015 0.000 0.799 226 E CB 0.133 29.826 29.700 -0.013 0.000 0.755 226 E HN 0.024 nan 8.360 nan 0.000 0.447 227 K N 0.227 120.619 120.400 -0.013 0.000 2.097 227 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 227 K C 0.193 176.787 176.600 -0.010 0.000 1.049 227 K CA 1.078 57.359 56.287 -0.010 0.000 0.933 227 K CB 0.030 32.524 32.500 -0.009 0.000 0.717 227 K HN 0.059 nan 8.250 nan 0.000 0.442 228 A N 1.030 123.842 122.820 -0.013 0.000 3.159 228 A HA 0.363 4.683 4.320 -0.000 0.000 0.330 228 A C -2.225 175.349 177.584 -0.016 0.000 1.032 228 A CA -1.147 50.882 52.037 -0.013 0.000 0.841 228 A CB 1.012 20.005 19.000 -0.012 0.000 1.093 228 A HN -0.058 nan 8.150 nan 0.000 0.478 229 P HA -0.264 nan 4.420 nan 0.000 0.217 229 P C 1.040 178.331 177.300 -0.016 0.000 1.162 229 P CA 2.082 65.173 63.100 -0.015 0.000 0.901 229 P CB 0.280 31.974 31.700 -0.011 0.000 0.793 230 E N -0.773 119.419 120.200 -0.013 0.000 2.338 230 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 230 E C 0.918 177.509 176.600 -0.015 0.000 1.007 230 E CA 0.260 56.653 56.400 -0.012 0.000 0.849 230 E CB -1.107 28.588 29.700 -0.007 0.000 0.774 230 E HN 0.201 nan 8.360 nan 0.000 0.506 231 L N 2.731 123.942 121.223 -0.019 0.000 2.369 231 L HA 0.119 4.459 4.340 -0.000 0.000 0.279 231 L C -0.678 176.168 176.870 -0.040 0.000 1.108 231 L CA 0.362 55.187 54.840 -0.025 0.000 0.852 231 L CB 0.238 42.282 42.059 -0.025 0.000 1.169 231 L HN 0.001 nan 8.230 nan 0.000 0.452 232 T N 7.484 122.014 114.554 -0.041 0.000 2.771 232 T HA 0.331 4.681 4.350 -0.000 0.000 0.277 232 T C -0.062 174.583 174.700 -0.092 0.000 0.919 232 T CA -0.062 62.005 62.100 -0.056 0.000 1.163 232 T CB -0.479 68.362 68.868 -0.046 0.000 0.876 232 T HN 0.485 nan 8.240 nan 0.000 0.545 233 L N 1.262 122.417 121.223 -0.112 0.000 2.611 233 L HA 0.773 5.113 4.340 -0.000 0.000 0.260 233 L C -1.759 174.996 176.870 -0.192 0.000 0.924 233 L CA -0.716 54.019 54.840 -0.175 0.000 0.901 233 L CB 2.264 44.230 42.059 -0.155 0.000 1.369 233 L HN 0.235 nan 8.230 nan 0.000 0.415 234 D N 1.295 121.508 120.400 -0.312 0.000 2.490 234 D HA 0.837 5.477 4.640 -0.000 0.000 0.232 234 D C -0.927 175.077 176.300 -0.493 0.000 1.053 234 D CA 0.066 53.888 54.000 -0.296 0.000 0.914 234 D CB 2.897 43.582 40.800 -0.191 0.000 1.431 234 D HN 1.048 nan 8.370 nan 0.000 0.483 235 G N 0.117 108.746 108.800 -0.284 0.000 2.619 235 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 235 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 235 G C -0.819 174.074 174.900 -0.012 0.000 1.334 235 G CA -0.508 44.436 45.100 -0.259 0.000 0.934 235 G HN 0.552 nan 8.290 nan 0.000 0.476 236 E N 0.069 120.264 120.200 -0.007 0.000 2.513 236 E HA -0.159 4.191 4.350 -0.000 0.000 0.220 236 E C -1.360 175.433 176.600 0.322 0.000 1.242 236 E CA -0.080 56.365 56.400 0.075 0.000 0.719 236 E CB -1.279 28.439 29.700 0.029 0.000 1.170 236 E HN 0.406 nan 8.360 nan 0.000 0.419 237 F N 0.377 120.264 119.950 -0.106 0.000 2.557 237 F HA 0.483 5.010 4.527 -0.000 0.000 0.336 237 F C 1.199 176.961 175.800 -0.064 0.000 1.058 237 F CA -1.144 56.806 58.000 -0.084 0.000 0.988 237 F CB 1.539 40.480 39.000 -0.099 0.000 1.275 237 F HN 0.104 nan 8.300 nan 0.000 0.488 238 Q N 0.286 120.162 119.800 0.126 0.000 2.248 238 Q HA 0.197 4.537 4.340 -0.000 0.000 0.263 238 Q C 0.344 176.435 176.000 0.153 0.000 1.007 238 Q CA -0.846 55.023 55.803 0.109 0.000 0.877 238 Q CB 1.756 30.539 28.738 0.075 0.000 1.315 238 Q HN 0.628 nan 8.270 nan 0.000 0.454 239 F N 1.808 121.764 119.950 0.010 0.000 2.115 239 F HA -0.332 4.195 4.527 0.000 0.000 0.300 239 F C 1.346 177.215 175.800 0.115 0.000 1.092 239 F CA 2.026 60.040 58.000 0.024 0.000 1.245 239 F CB 0.027 38.980 39.000 -0.079 0.000 0.995 239 F HN 0.698 nan 8.300 nan 0.000 0.481 240 D N 0.376 120.835 120.400 0.098 0.000 2.242 240 D HA -0.311 4.329 4.640 -0.000 0.000 0.193 240 D C 2.343 178.621 176.300 -0.036 0.000 1.005 240 D CA 2.031 56.053 54.000 0.038 0.000 0.856 240 D CB -0.995 39.822 40.800 0.028 0.000 1.001 240 D HN 0.366 nan 8.370 nan 0.000 0.452 241 A N 0.984 123.757 122.820 -0.078 0.000 1.986 241 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 241 A C 2.280 179.854 177.584 -0.017 0.000 1.171 241 A CA 2.572 54.503 52.037 -0.177 0.000 0.640 241 A CB -0.558 18.148 19.000 -0.491 0.000 0.811 241 A HN 0.320 nan 8.150 nan 0.000 0.451 242 A N -2.369 120.517 122.820 0.110 0.000 1.975 242 A HA 0.244 4.564 4.320 -0.000 0.000 0.215 242 A C 1.883 179.476 177.584 0.015 0.000 1.170 242 A CA 1.303 53.428 52.037 0.147 0.000 0.656 242 A CB -0.377 18.667 19.000 0.074 0.000 0.821 242 A HN 0.542 nan 8.150 nan 0.000 0.449 243 F N -0.530 119.228 119.950 -0.319 0.000 2.383 243 F HA 0.258 4.785 4.527 0.000 0.000 0.287 243 F C 0.773 176.493 175.800 -0.133 0.000 1.069 243 F CA 0.718 58.529 58.000 -0.315 0.000 1.402 243 F CB 0.563 39.129 39.000 -0.723 0.000 1.116 243 F HN 0.007 nan 8.300 nan 0.000 0.549 244 V N 1.694 121.527 119.914 -0.135 0.000 2.357 244 V HA 0.391 4.511 4.120 -0.000 0.000 0.284 244 V C -1.950 174.081 176.094 -0.105 0.000 1.018 244 V CA -2.013 60.195 62.300 -0.153 0.000 0.841 244 V CB 1.585 33.384 31.823 -0.041 0.000 0.991 244 V HN -0.043 nan 8.190 nan 0.000 0.437 245 P HA -0.120 nan 4.420 nan 0.000 0.217 245 P C 1.833 179.096 177.300 -0.060 0.000 1.151 245 P CA 1.929 64.984 63.100 -0.076 0.000 0.849 245 P CB 0.260 31.918 31.700 -0.070 0.000 0.787 246 S N -0.605 115.063 115.700 -0.052 0.000 2.353 246 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 246 S C 1.955 176.526 174.600 -0.048 0.000 1.035 246 S CA 1.629 59.805 58.200 -0.040 0.000 1.025 246 S CB -1.363 61.821 63.200 -0.027 0.000 0.902 246 S HN 0.002 nan 8.310 nan 0.000 0.440 247 V N 2.061 121.944 119.914 -0.053 0.000 2.626 247 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 247 V C 2.558 178.587 176.094 -0.109 0.000 1.067 247 V CA 1.335 63.595 62.300 -0.067 0.000 1.081 247 V CB -1.430 30.360 31.823 -0.054 0.000 0.686 247 V HN 0.522 nan 8.190 nan 0.000 0.468 248 A N 1.498 124.252 122.820 -0.110 0.000 1.845 248 A HA -0.261 4.059 4.320 -0.000 0.000 0.215 248 A C 2.286 179.795 177.584 -0.125 0.000 1.195 248 A CA 1.898 53.849 52.037 -0.143 0.000 0.616 248 A CB -0.568 18.381 19.000 -0.084 0.000 0.832 248 A HN 0.748 nan 8.150 nan 0.000 0.443 249 E N -1.128 119.024 120.200 -0.080 0.000 2.204 249 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 249 E C 1.844 178.404 176.600 -0.067 0.000 0.990 249 E CA 1.155 57.517 56.400 -0.063 0.000 0.821 249 E CB -0.092 29.581 29.700 -0.044 0.000 0.750 249 E HN 0.346 nan 8.360 nan 0.000 0.477 250 K N 1.359 121.715 120.400 -0.073 0.000 2.017 250 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 250 K C 2.047 178.596 176.600 -0.084 0.000 1.035 250 K CA 1.080 57.328 56.287 -0.065 0.000 0.947 250 K CB -0.211 32.256 32.500 -0.054 0.000 0.749 250 K HN -0.072 nan 8.250 nan 0.000 0.443 251 K N 0.102 120.434 120.400 -0.114 0.000 2.160 251 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 251 K C -0.075 176.420 176.600 -0.175 0.000 1.047 251 K CA 1.273 57.473 56.287 -0.144 0.000 0.930 251 K CB 0.056 32.441 32.500 -0.192 0.000 0.720 251 K HN 0.290 nan 8.250 nan 0.000 0.450 252 A N 0.330 123.031 122.820 -0.198 0.000 2.517 252 A HA 0.250 4.570 4.320 -0.000 0.000 0.300 252 A C -2.798 174.713 177.584 -0.121 0.000 1.225 252 A CA -1.186 50.746 52.037 -0.174 0.000 0.883 252 A CB 0.347 19.189 19.000 -0.264 0.000 1.459 252 A HN -0.063 nan 8.150 nan 0.000 0.437 253 P HA 0.481 nan 4.420 nan 0.000 0.297 253 P C -0.168 177.122 177.300 -0.016 0.000 1.303 253 P CA 0.539 63.615 63.100 -0.040 0.000 0.753 253 P CB 0.562 32.240 31.700 -0.035 0.000 1.281 254 D N -3.694 116.703 120.400 -0.006 0.000 2.880 254 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 254 D C 0.260 176.572 176.300 0.019 0.000 1.059 254 D CA 1.756 55.758 54.000 0.004 0.000 1.019 254 D CB -1.827 38.974 40.800 0.001 0.000 1.112 254 D HN 0.396 nan 8.370 nan 0.000 0.424 255 S N -0.630 115.094 115.700 0.039 0.000 2.586 255 S HA 0.254 4.724 4.470 -0.000 0.000 0.274 255 S C 1.271 175.910 174.600 0.064 0.000 1.281 255 S CA -0.414 57.837 58.200 0.085 0.000 1.035 255 S CB 1.434 64.756 63.200 0.204 0.000 0.962 255 S HN 0.174 nan 8.310 nan 0.000 0.512 256 E N 2.603 122.826 120.200 0.039 0.000 2.038 256 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 256 E C 0.098 176.704 176.600 0.011 0.000 1.000 256 E CA 1.041 57.445 56.400 0.006 0.000 0.803 256 E CB -0.119 29.564 29.700 -0.027 0.000 0.750 256 E HN 0.665 nan 8.360 nan 0.000 0.448 257 I N 2.001 122.586 120.570 0.024 0.000 2.598 257 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 257 I C 0.448 176.625 176.117 0.100 0.000 1.140 257 I CA 0.669 61.992 61.300 0.039 0.000 1.420 257 I CB 0.431 38.440 38.000 0.014 0.000 1.387 257 I HN -0.063 nan 8.210 nan 0.000 0.553 258 K N 5.610 126.031 120.400 0.035 0.000 3.082 258 K HA 0.247 4.567 4.320 -0.000 0.000 0.203 258 K C 0.738 177.331 176.600 -0.012 0.000 1.177 258 K CA -0.122 56.173 56.287 0.014 0.000 1.041 258 K CB 0.922 33.419 32.500 -0.004 0.000 1.312 258 K HN 0.987 nan 8.250 nan 0.000 0.526 259 G N 2.830 111.634 108.800 0.006 0.000 2.203 259 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 259 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 259 G C -0.135 174.712 174.900 -0.088 0.000 1.012 259 G CA 0.822 45.895 45.100 -0.045 0.000 0.749 259 G HN 0.670 nan 8.290 nan 0.000 0.512 260 D N -0.867 119.500 120.400 -0.056 0.000 2.980 260 D HA 0.579 5.219 4.640 -0.000 0.000 0.333 260 D C 0.626 176.897 176.300 -0.050 0.000 1.356 260 D CA 0.102 54.075 54.000 -0.045 0.000 0.847 260 D CB 0.212 40.998 40.800 -0.023 0.000 1.122 260 D HN 0.733 nan 8.370 nan 0.000 0.475 261 A N 1.019 123.763 122.820 -0.126 0.000 2.354 261 A HA 0.458 4.778 4.320 -0.000 0.000 0.269 261 A C 0.811 178.236 177.584 -0.265 0.000 1.109 261 A CA -0.674 51.142 52.037 -0.368 0.000 0.800 261 A CB 0.181 18.697 19.000 -0.806 0.000 1.045 261 A HN 0.539 nan 8.150 nan 0.000 0.489 262 N N 0.431 119.041 118.700 -0.150 0.000 2.184 262 N HA 0.292 5.032 4.740 -0.000 0.000 0.234 262 N C -1.179 174.506 175.510 0.292 0.000 1.282 262 N CA -0.235 53.004 53.050 0.315 0.000 0.877 262 N CB 1.047 39.749 38.487 0.358 0.000 1.184 262 N HN 0.222 nan 8.380 nan 0.000 0.510 263 V N 1.749 121.612 119.914 -0.085 0.000 2.559 263 V HA 0.356 4.476 4.120 -0.000 0.000 0.289 263 V C -1.596 174.386 176.094 -0.188 0.000 1.036 263 V CA -0.582 61.760 62.300 0.069 0.000 0.887 263 V CB 0.751 32.587 31.823 0.022 0.000 1.022 263 V HN 0.114 nan 8.190 nan 0.000 0.442 264 F N 3.863 123.848 119.950 0.058 0.000 2.293 264 F HA 0.475 5.002 4.527 0.000 0.000 0.370 264 F C 0.342 176.077 175.800 -0.108 0.000 1.090 264 F CA -0.915 56.994 58.000 -0.153 0.000 1.133 264 F CB 1.463 40.222 39.000 -0.401 0.000 1.360 264 F HN 0.195 nan 8.300 nan 0.000 0.489 265 V N 4.826 124.738 119.914 -0.003 0.000 2.415 265 V HA 0.075 4.195 4.120 -0.000 0.000 0.267 265 V C 0.176 176.271 176.094 0.003 0.000 1.042 265 V CA -0.375 61.964 62.300 0.065 0.000 1.000 265 V CB -0.581 31.241 31.823 -0.002 0.000 1.015 265 V HN 0.340 nan 8.190 nan 0.000 0.478 266 F N 7.583 127.511 119.950 -0.035 0.000 2.389 266 F HA 0.347 4.874 4.527 -0.000 0.000 0.337 266 F C -0.539 175.244 175.800 -0.029 0.000 1.112 266 F CA -2.017 55.955 58.000 -0.046 0.000 1.192 266 F CB 0.566 39.528 39.000 -0.065 0.000 1.185 266 F HN 0.340 nan 8.300 nan 0.000 0.552 267 P HA -0.027 nan 4.420 nan 0.000 0.225 267 P C -0.289 177.056 177.300 0.076 0.000 1.156 267 P CA 0.835 63.968 63.100 0.054 0.000 0.787 267 P CB 0.451 32.151 31.700 0.001 0.000 0.802 268 S N -1.984 113.784 115.700 0.114 0.000 2.588 268 S HA 0.275 4.745 4.470 -0.000 0.000 0.269 268 S C 0.359 174.999 174.600 0.067 0.000 1.157 268 S CA -0.787 57.461 58.200 0.080 0.000 0.824 268 S CB 0.915 64.156 63.200 0.068 0.000 1.126 268 S HN -0.099 nan 8.310 nan 0.000 0.464 269 L N 1.292 122.539 121.223 0.039 0.000 2.201 269 L HA 0.145 4.485 4.340 -0.000 0.000 0.212 269 L C 2.244 179.109 176.870 -0.008 0.000 1.105 269 L CA 1.872 56.720 54.840 0.012 0.000 0.775 269 L CB -0.920 41.152 42.059 0.021 0.000 0.913 269 L HN 0.885 nan 8.230 nan 0.000 0.440 270 E N -0.378 119.829 120.200 0.011 0.000 2.072 270 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 270 E C 2.161 178.757 176.600 -0.006 0.000 0.985 270 E CA 1.142 57.543 56.400 0.001 0.000 0.801 270 E CB -0.265 29.446 29.700 0.019 0.000 0.750 270 E HN 0.666 nan 8.360 nan 0.000 0.452 271 A N 1.217 124.063 122.820 0.044 0.000 1.855 271 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 271 A C 2.465 180.038 177.584 -0.018 0.000 1.191 271 A CA 1.637 53.742 52.037 0.114 0.000 0.613 271 A CB -1.137 18.013 19.000 0.251 0.000 0.829 271 A HN 0.350 nan 8.150 nan 0.000 0.442 272 G N -0.294 108.383 108.800 -0.206 0.000 2.422 272 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 272 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 272 G C 1.563 176.133 174.900 -0.550 0.000 1.146 272 G CA 1.116 45.699 45.100 -0.861 0.000 0.769 272 G HN 0.584 nan 8.290 nan 0.000 0.547 273 N N 0.525 119.070 118.700 -0.257 0.000 2.109 273 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 273 N C 2.237 177.565 175.510 -0.304 0.000 1.034 273 N CA 0.850 53.794 53.050 -0.176 0.000 0.846 273 N CB -0.087 38.350 38.487 -0.082 0.000 1.010 273 N HN 0.129 nan 8.380 nan 0.000 0.425 274 I N 1.365 121.798 120.570 -0.227 0.000 2.361 274 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 274 I C 2.496 178.462 176.117 -0.252 0.000 1.133 274 I CA 0.946 62.115 61.300 -0.218 0.000 1.413 274 I CB -1.793 36.133 38.000 -0.123 0.000 1.073 274 I HN 0.168 nan 8.210 nan 0.000 0.424 275 G N 1.543 110.191 108.800 -0.253 0.000 2.524 275 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.215 275 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.215 275 G C 1.664 176.481 174.900 -0.138 0.000 1.239 275 G CA 1.088 46.079 45.100 -0.183 0.000 0.798 275 G HN 0.488 nan 8.290 nan 0.000 0.557 276 Y N 1.370 121.527 120.300 -0.238 0.000 2.207 276 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 276 Y C 2.539 178.297 175.900 -0.236 0.000 1.156 276 Y CA 1.925 59.894 58.100 -0.219 0.000 1.182 276 Y CB -0.345 37.796 38.460 -0.531 0.000 0.979 276 Y HN 0.167 nan 8.280 nan 0.000 0.521 277 K N 0.558 120.351 120.400 -1.010 0.000 2.097 277 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 277 K C 2.102 178.496 176.600 -0.344 0.000 1.050 277 K CA 1.743 57.558 56.287 -0.788 0.000 0.938 277 K CB -0.223 31.816 32.500 -0.770 0.000 0.718 277 K HN 0.413 nan 8.250 nan 0.000 0.442 278 I N 0.948 121.357 120.570 -0.269 0.000 2.252 278 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 278 I C 2.450 178.487 176.117 -0.133 0.000 1.102 278 I CA 0.904 62.103 61.300 -0.168 0.000 1.385 278 I CB -0.301 37.605 38.000 -0.156 0.000 1.064 278 I HN 0.131 nan 8.210 nan 0.000 0.414 279 A N 0.071 122.798 122.820 -0.155 0.000 1.978 279 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 279 A C 2.268 179.825 177.584 -0.045 0.000 1.170 279 A CA 1.974 53.909 52.037 -0.171 0.000 0.636 279 A CB -0.611 18.225 19.000 -0.273 0.000 0.810 279 A HN 0.567 nan 8.150 nan 0.000 0.448 280 Q N -1.111 118.666 119.800 -0.038 0.000 1.961 280 Q HA -0.147 4.193 4.340 -0.000 0.000 0.197 280 Q C 2.175 178.202 176.000 0.046 0.000 0.977 280 Q CA 1.201 57.038 55.803 0.056 0.000 0.830 280 Q CB -0.132 28.640 28.738 0.056 0.000 0.896 280 Q HN 0.387 nan 8.270 nan 0.000 0.437 281 R N 0.146 120.638 120.500 -0.015 0.000 2.148 281 R HA 0.041 4.381 4.340 -0.000 0.000 0.227 281 R C 2.041 178.343 176.300 0.004 0.000 1.103 281 R CA 1.079 57.173 56.100 -0.009 0.000 0.983 281 R CB -0.231 30.045 30.300 -0.040 0.000 0.874 281 R HN 0.367 nan 8.270 nan 0.000 0.451 282 L N -2.293 118.929 121.223 -0.000 0.000 2.262 282 L HA 0.197 4.537 4.340 -0.000 0.000 0.197 282 L C 1.931 178.837 176.870 0.060 0.000 1.073 282 L CA 1.014 55.862 54.840 0.014 0.000 0.800 282 L CB -0.540 41.512 42.059 -0.011 0.000 0.987 282 L HN 0.286 nan 8.230 nan 0.000 0.470 283 G N -0.403 108.457 108.800 0.099 0.000 2.848 283 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.208 283 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.208 283 G C 0.372 175.454 174.900 0.304 0.000 1.152 283 G CA -0.174 45.067 45.100 0.235 0.000 0.789 283 G HN 0.526 nan 8.290 nan 0.000 0.531 284 N N -0.669 118.135 118.700 0.173 0.000 2.705 284 N HA -0.162 4.578 4.740 -0.000 0.000 0.255 284 N C -0.837 174.717 175.510 0.074 0.000 1.008 284 N CA 0.952 54.060 53.050 0.096 0.000 0.742 284 N CB -1.287 37.216 38.487 0.027 0.000 0.906 284 N HN 0.295 nan 8.380 nan 0.000 0.541 285 F N 0.782 120.725 119.950 -0.011 0.000 2.458 285 F HA 0.284 4.811 4.527 -0.000 0.000 0.330 285 F C 1.178 176.966 175.800 -0.021 0.000 1.082 285 F CA -0.758 57.227 58.000 -0.025 0.000 0.995 285 F CB 1.092 40.062 39.000 -0.050 0.000 1.170 285 F HN -0.092 nan 8.300 nan 0.000 0.478 286 E N 1.933 122.205 120.200 0.120 0.000 2.223 286 E HA 0.514 4.864 4.350 -0.000 0.000 0.282 286 E C -0.853 175.806 176.600 0.097 0.000 1.046 286 E CA -0.495 55.954 56.400 0.081 0.000 0.857 286 E CB 1.070 30.782 29.700 0.021 0.000 1.055 286 E HN 0.541 nan 8.360 nan 0.000 0.409 287 A N 3.567 126.463 122.820 0.126 0.000 2.273 287 A HA 0.371 4.691 4.320 -0.000 0.000 0.315 287 A C -0.378 177.277 177.584 0.119 0.000 1.256 287 A CA -0.670 51.452 52.037 0.142 0.000 0.851 287 A CB 0.864 20.036 19.000 0.287 0.000 1.172 287 A HN 0.435 nan 8.150 nan 0.000 0.508 288 V N 3.265 123.193 119.914 0.025 0.000 2.432 288 V HA 0.432 4.552 4.120 -0.000 0.000 0.271 288 V C 1.454 177.378 176.094 -0.283 0.000 1.046 288 V CA 0.208 62.497 62.300 -0.020 0.000 0.945 288 V CB 0.794 32.635 31.823 0.030 0.000 0.992 288 V HN 1.170 nan 8.190 nan 0.000 0.471 289 G N 7.315 115.937 108.800 -0.298 0.000 3.014 289 G HA2 0.020 3.980 3.960 -0.000 0.000 0.239 289 G HA3 0.020 3.980 3.960 -0.000 0.000 0.239 289 G C -2.072 172.167 174.900 -1.102 0.000 1.249 289 G CA -0.543 44.198 45.100 -0.599 0.000 0.867 289 G HN 0.652 nan 8.290 nan 0.000 0.607 290 P HA 0.016 nan 4.420 nan 0.000 0.260 290 P C -0.399 176.668 177.300 -0.389 0.000 1.172 290 P CA 0.754 63.374 63.100 -0.799 0.000 0.760 290 P CB 0.414 31.950 31.700 -0.273 0.000 0.773 291 I N 4.334 124.740 120.570 -0.274 0.000 2.411 291 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 291 I C 0.876 176.971 176.117 -0.036 0.000 1.012 291 I CA -1.035 60.202 61.300 -0.104 0.000 1.119 291 I CB 1.253 39.232 38.000 -0.035 0.000 1.261 291 I HN 0.161 nan 8.210 nan 0.000 0.448 292 L N 6.435 127.641 121.223 -0.028 0.000 2.476 292 L HA 0.242 4.582 4.340 -0.000 0.000 0.264 292 L C 0.178 177.055 176.870 0.012 0.000 1.224 292 L CA 0.078 54.914 54.840 -0.006 0.000 0.821 292 L CB 0.394 42.441 42.059 -0.019 0.000 1.101 292 L HN 0.649 nan 8.230 nan 0.000 0.488 293 Q N -0.195 119.616 119.800 0.019 0.000 2.522 293 Q HA 0.508 4.848 4.340 -0.000 0.000 0.285 293 Q C -0.001 176.011 176.000 0.020 0.000 0.982 293 Q CA -0.314 55.505 55.803 0.027 0.000 0.805 293 Q CB 1.913 30.680 28.738 0.048 0.000 1.457 293 Q HN 0.732 nan 8.270 nan 0.000 0.394 294 G N 0.354 109.165 108.800 0.017 0.000 2.195 294 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 294 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 294 G C -0.078 174.825 174.900 0.005 0.000 0.984 294 G CA 0.174 45.282 45.100 0.013 0.000 0.633 294 G HN 0.458 nan 8.290 nan 0.000 0.525 295 L N 0.562 121.785 121.223 -0.000 0.000 2.453 295 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 295 L C 1.670 178.540 176.870 -0.001 0.000 1.179 295 L CA -0.870 53.966 54.840 -0.006 0.000 0.813 295 L CB 0.288 42.337 42.059 -0.017 0.000 1.110 295 L HN -0.028 nan 8.230 nan 0.000 0.466 296 N N 0.919 119.623 118.700 0.007 0.000 2.244 296 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 296 N C -0.079 175.437 175.510 0.010 0.000 1.016 296 N CA 1.424 54.484 53.050 0.017 0.000 0.866 296 N CB 0.039 38.552 38.487 0.043 0.000 0.980 296 N HN 0.462 nan 8.380 nan 0.000 0.430 297 M N -0.344 119.258 119.600 0.004 0.000 2.393 297 M HA 0.361 4.841 4.480 -0.000 0.000 0.299 297 M C -2.632 173.648 176.300 -0.033 0.000 1.103 297 M CA -1.845 53.448 55.300 -0.012 0.000 0.910 297 M CB 2.788 35.388 32.600 0.000 0.000 1.659 297 M HN -0.296 nan 8.290 nan 0.000 0.445 298 P HA 0.114 nan 4.420 nan 0.000 0.261 298 P C -1.267 175.982 177.300 -0.085 0.000 1.183 298 P CA -0.002 63.061 63.100 -0.062 0.000 0.761 298 P CB 0.269 31.927 31.700 -0.072 0.000 0.785 299 V N 4.734 124.600 119.914 -0.081 0.000 2.711 299 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 299 V C -0.400 175.642 176.094 -0.086 0.000 1.097 299 V CA -0.553 61.688 62.300 -0.098 0.000 0.906 299 V CB 2.233 34.001 31.823 -0.091 0.000 1.015 299 V HN 0.489 nan 8.190 nan 0.000 0.427 300 N N 1.868 120.508 118.700 -0.100 0.000 2.284 300 N HA 0.441 5.181 4.740 -0.000 0.000 0.289 300 N C -1.624 173.843 175.510 -0.071 0.000 1.179 300 N CA -0.553 52.449 53.050 -0.080 0.000 0.774 300 N CB 2.974 41.415 38.487 -0.077 0.000 1.548 300 N HN 0.858 nan 8.380 nan 0.000 0.473 301 D N 1.116 121.484 120.400 -0.054 0.000 2.349 301 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 301 D C -0.438 175.848 176.300 -0.024 0.000 1.071 301 D CA -0.364 53.618 54.000 -0.030 0.000 0.832 301 D CB 0.783 41.572 40.800 -0.017 0.000 1.086 301 D HN 0.268 nan 8.370 nan 0.000 0.504 302 L N 2.181 123.405 121.223 0.002 0.000 2.439 302 L HA 0.322 4.662 4.340 -0.000 0.000 0.261 302 L C 0.765 177.652 176.870 0.028 0.000 1.153 302 L CA -0.642 54.207 54.840 0.015 0.000 0.808 302 L CB 1.360 43.444 42.059 0.041 0.000 1.126 302 L HN 0.377 nan 8.230 nan 0.000 0.460 303 S N 0.891 116.610 115.700 0.031 0.000 2.584 303 S HA 0.323 4.793 4.470 -0.000 0.000 0.273 303 S C 0.040 174.668 174.600 0.046 0.000 1.311 303 S CA -0.631 57.596 58.200 0.045 0.000 1.034 303 S CB 0.811 64.044 63.200 0.056 0.000 0.939 303 S HN 0.493 nan 8.310 nan 0.000 0.513 304 R N 2.028 122.556 120.500 0.046 0.000 2.774 304 R HA 0.417 4.757 4.340 -0.000 0.000 0.269 304 R C 1.304 177.624 176.300 0.034 0.000 1.068 304 R CA 1.317 57.439 56.100 0.035 0.000 1.180 304 R CB -0.084 30.234 30.300 0.029 0.000 1.077 304 R HN 1.043 nan 8.270 nan 0.000 0.513 305 G N 1.334 110.149 108.800 0.025 0.000 2.356 305 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.296 305 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.296 305 G C 0.405 175.324 174.900 0.032 0.000 1.022 305 G CA 0.459 45.574 45.100 0.025 0.000 0.961 305 G HN 0.779 nan 8.290 nan 0.000 0.510 306 C N -1.490 117.831 119.300 0.034 0.000 2.605 306 C HA 0.844 5.304 4.460 -0.000 0.000 0.340 306 C C 0.801 175.810 174.990 0.032 0.000 2.213 306 C CA -1.088 57.953 59.018 0.037 0.000 1.873 306 C CB 1.133 28.898 27.740 0.041 0.000 1.927 306 C HN 0.651 nan 8.230 nan 0.000 0.483 307 N N -0.542 118.177 118.700 0.033 0.000 2.335 307 N HA 0.430 5.170 4.740 -0.000 0.000 0.304 307 N C 0.703 176.227 175.510 0.024 0.000 1.135 307 N CA 0.234 53.299 53.050 0.025 0.000 0.817 307 N CB 2.220 40.722 38.487 0.026 0.000 1.294 307 N HN 0.879 nan 8.380 nan 0.000 0.497 308 A N 2.326 125.154 122.820 0.013 0.000 1.902 308 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 308 A C 1.753 179.354 177.584 0.027 0.000 1.181 308 A CA 1.496 53.541 52.037 0.014 0.000 0.623 308 A CB -0.521 18.476 19.000 -0.005 0.000 0.818 308 A HN 0.890 nan 8.150 nan 0.000 0.443 309 E N -0.455 119.746 120.200 0.003 0.000 2.208 309 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 309 E C 1.067 177.677 176.600 0.017 0.000 0.988 309 E CA 0.959 57.351 56.400 -0.013 0.000 0.828 309 E CB -0.100 29.562 29.700 -0.063 0.000 0.763 309 E HN 0.529 nan 8.360 nan 0.000 0.478 310 D N 0.081 120.494 120.400 0.021 0.000 2.117 310 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 310 D C 2.053 178.372 176.300 0.031 0.000 0.987 310 D CA 1.079 55.092 54.000 0.022 0.000 0.829 310 D CB -0.065 40.757 40.800 0.036 0.000 0.961 310 D HN 0.108 nan 8.370 nan 0.000 0.460 311 V N 0.653 120.604 119.914 0.062 0.000 2.295 311 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 311 V C 2.249 178.406 176.094 0.106 0.000 1.049 311 V CA 1.511 63.869 62.300 0.098 0.000 1.024 311 V CB -0.843 31.043 31.823 0.105 0.000 0.648 311 V HN 0.192 nan 8.190 nan 0.000 0.447 312 Y N 1.973 122.248 120.300 -0.041 0.000 2.114 312 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 312 Y C 2.618 178.438 175.900 -0.133 0.000 1.165 312 Y CA 2.272 60.328 58.100 -0.073 0.000 1.148 312 Y CB -0.223 38.172 38.460 -0.109 0.000 0.972 312 Y HN 0.295 nan 8.280 nan 0.000 0.504 313 N N 0.265 118.944 118.700 -0.035 0.000 2.216 313 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 313 N C 2.011 177.415 175.510 -0.176 0.000 1.017 313 N CA 1.219 54.062 53.050 -0.346 0.000 0.861 313 N CB -0.532 37.413 38.487 -0.904 0.000 0.986 313 N HN 0.417 nan 8.380 nan 0.000 0.428 314 L N 0.990 122.171 121.223 -0.069 0.000 2.083 314 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 314 L C 2.185 179.023 176.870 -0.052 0.000 1.083 314 L CA 0.968 55.795 54.840 -0.021 0.000 0.752 314 L CB -0.356 41.697 42.059 -0.010 0.000 0.899 314 L HN 0.105 nan 8.230 nan 0.000 0.433 315 A N -0.115 122.668 122.820 -0.061 0.000 1.902 315 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 315 A C 2.165 179.675 177.584 -0.125 0.000 1.181 315 A CA 1.206 53.195 52.037 -0.079 0.000 0.623 315 A CB -0.567 18.456 19.000 0.038 0.000 0.818 315 A HN 0.413 nan 8.150 nan 0.000 0.443 316 L N -0.754 120.367 121.223 -0.170 0.000 1.989 316 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 316 L C 2.552 179.382 176.870 -0.067 0.000 1.071 316 L CA 1.591 56.351 54.840 -0.135 0.000 0.749 316 L CB -0.547 41.441 42.059 -0.118 0.000 0.890 316 L HN 0.380 nan 8.230 nan 0.000 0.431 317 I N -0.602 119.959 120.570 -0.015 0.000 2.179 317 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 317 I C 2.495 178.584 176.117 -0.047 0.000 1.088 317 I CA 1.685 62.985 61.300 -0.000 0.000 1.357 317 I CB -0.394 37.681 38.000 0.123 0.000 1.051 317 I HN 0.270 nan 8.210 nan 0.000 0.409 318 T N 0.598 115.117 114.554 -0.060 0.000 2.788 318 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 318 T C 1.986 176.630 174.700 -0.092 0.000 1.044 318 T CA 1.367 63.416 62.100 -0.085 0.000 1.139 318 T CB -0.325 68.464 68.868 -0.131 0.000 0.867 318 T HN 0.484 nan 8.240 nan 0.000 0.454 319 A N 1.488 124.251 122.820 -0.095 0.000 1.898 319 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 319 A C 2.687 180.224 177.584 -0.078 0.000 1.181 319 A CA 1.701 53.687 52.037 -0.086 0.000 0.620 319 A CB -1.166 17.783 19.000 -0.084 0.000 0.819 319 A HN 0.494 nan 8.150 nan 0.000 0.442 320 A N -0.450 122.319 122.820 -0.086 0.000 1.892 320 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 320 A C 2.105 179.639 177.584 -0.084 0.000 1.188 320 A CA 1.803 53.782 52.037 -0.098 0.000 0.631 320 A CB -0.721 18.189 19.000 -0.150 0.000 0.822 320 A HN 0.660 nan 8.150 nan 0.000 0.447 321 Q N -0.845 118.911 119.800 -0.075 0.000 2.181 321 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 321 Q C 2.364 178.336 176.000 -0.046 0.000 0.980 321 Q CA 1.277 57.049 55.803 -0.051 0.000 0.862 321 Q CB -0.375 28.341 28.738 -0.038 0.000 0.905 321 Q HN 0.726 nan 8.270 nan 0.000 0.429 322 A N 0.827 123.615 122.820 -0.054 0.000 1.897 322 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 322 A C 1.321 178.880 177.584 -0.042 0.000 1.181 322 A CA 0.384 52.392 52.037 -0.049 0.000 0.620 322 A CB -0.488 18.478 19.000 -0.057 0.000 0.821 322 A HN 0.196 nan 8.150 nan 0.000 0.443 323 L N 0.000 121.196 121.223 -0.045 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 323 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502