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 1t5p_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTXXX XXXXXXXXXX XXXTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.016 0.000 1.155 10 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 10 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 11 Q N 0.057 119.849 119.800 -0.014 0.000 1.961 11 Q HA -0.026 4.314 4.340 -0.000 0.000 0.197 11 Q C -0.278 175.710 176.000 -0.019 0.000 0.977 11 Q CA 1.013 56.807 55.803 -0.015 0.000 0.830 11 Q CB -0.041 28.690 28.738 -0.012 0.000 0.896 11 Q HN 0.509 nan 8.270 nan 0.000 0.437 12 D N 1.748 122.137 120.400 -0.019 0.000 2.488 12 D HA -0.068 4.572 4.640 -0.000 0.000 0.238 12 D C 1.149 177.428 176.300 -0.035 0.000 1.138 12 D CA 0.036 54.022 54.000 -0.023 0.000 0.873 12 D CB 1.138 41.928 40.800 -0.017 0.000 1.183 12 D HN 0.255 nan 8.370 nan 0.000 0.458 13 L N 2.727 123.924 121.223 -0.043 0.000 2.127 13 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 13 L C 1.916 178.728 176.870 -0.096 0.000 1.089 13 L CA 1.714 56.516 54.840 -0.063 0.000 0.757 13 L CB -0.612 41.410 42.059 -0.060 0.000 0.899 13 L HN 0.258 nan 8.230 nan 0.000 0.434 14 S N -0.150 115.506 115.700 -0.075 0.000 2.359 14 S HA -0.215 4.254 4.470 -0.000 0.000 0.224 14 S C 1.752 176.317 174.600 -0.058 0.000 1.035 14 S CA 1.754 59.908 58.200 -0.076 0.000 1.018 14 S CB -0.373 62.831 63.200 0.006 0.000 0.876 14 S HN 0.627 nan 8.310 nan 0.000 0.448 15 E N 1.267 121.448 120.200 -0.031 0.000 2.072 15 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 15 E C 2.389 178.971 176.600 -0.031 0.000 0.985 15 E CA 0.954 57.344 56.400 -0.016 0.000 0.801 15 E CB -0.270 29.423 29.700 -0.011 0.000 0.750 15 E HN 0.515 nan 8.360 nan 0.000 0.452 16 A N 1.232 124.023 122.820 -0.049 0.000 1.933 16 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 16 A C 2.180 179.720 177.584 -0.073 0.000 1.175 16 A CA 1.000 53.005 52.037 -0.054 0.000 0.628 16 A CB -0.511 18.457 19.000 -0.054 0.000 0.814 16 A HN 0.115 nan 8.150 nan 0.000 0.444 17 L N -0.808 120.341 121.223 -0.123 0.000 2.044 17 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 17 L C 2.611 179.457 176.870 -0.040 0.000 1.075 17 L CA 1.845 56.578 54.840 -0.178 0.000 0.747 17 L CB -0.351 41.395 42.059 -0.522 0.000 0.903 17 L HN 0.465 nan 8.230 nan 0.000 0.435 18 K N 0.148 120.561 120.400 0.021 0.000 2.147 18 K HA -0.244 4.076 4.320 -0.000 0.000 0.205 18 K C 1.986 178.614 176.600 0.048 0.000 1.049 18 K CA 1.464 57.826 56.287 0.126 0.000 0.936 18 K CB 0.044 32.614 32.500 0.118 0.000 0.722 18 K HN 0.289 nan 8.250 nan 0.000 0.446 19 E N 0.023 120.224 120.200 0.002 0.000 2.008 19 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 19 E C 1.907 178.484 176.600 -0.040 0.000 0.986 19 E CA 0.977 57.366 56.400 -0.017 0.000 0.807 19 E CB -0.209 29.477 29.700 -0.024 0.000 0.766 19 E HN 0.406 nan 8.360 nan 0.000 0.450 20 A N 0.687 123.471 122.820 -0.061 0.000 1.958 20 A HA -0.196 4.123 4.320 -0.000 0.000 0.221 20 A C 2.215 179.696 177.584 -0.173 0.000 1.178 20 A CA 2.310 54.285 52.037 -0.102 0.000 0.642 20 A CB -1.177 17.758 19.000 -0.107 0.000 0.816 20 A HN 0.491 nan 8.150 nan 0.000 0.453 21 T N -2.748 111.710 114.554 -0.160 0.000 3.434 21 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 21 T C 1.086 175.766 174.700 -0.034 0.000 1.050 21 T CA 0.759 62.709 62.100 -0.250 0.000 0.952 21 T CB 0.095 68.953 68.868 -0.016 0.000 1.046 21 T HN 0.599 nan 8.240 nan 0.000 0.590 22 K N 0.795 121.170 120.400 -0.041 0.000 2.078 22 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 22 K C 2.293 178.908 176.600 0.024 0.000 1.043 22 K CA 0.289 56.571 56.287 -0.008 0.000 0.960 22 K CB 0.003 32.491 32.500 -0.020 0.000 0.761 22 K HN 0.201 nan 8.250 nan 0.000 0.448 23 E N 0.967 121.163 120.200 -0.008 0.000 2.014 23 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 23 E C 1.995 178.611 176.600 0.027 0.000 0.980 23 E CA 1.568 57.975 56.400 0.012 0.000 0.807 23 E CB -0.181 29.513 29.700 -0.010 0.000 0.770 23 E HN 0.210 nan 8.360 nan 0.000 0.451 24 V N 0.280 120.154 119.914 -0.066 0.000 2.909 24 V HA -0.217 3.903 4.120 -0.000 0.000 0.265 24 V C 2.293 178.446 176.094 0.097 0.000 1.128 24 V CA 2.274 64.520 62.300 -0.089 0.000 1.149 24 V CB -0.874 30.708 31.823 -0.401 0.000 0.725 24 V HN 0.300 nan 8.190 nan 0.000 0.511 25 H N 0.827 119.919 119.070 0.036 0.000 2.334 25 H HA 0.176 4.731 4.556 -0.000 0.000 0.315 25 H C 1.367 176.787 175.328 0.154 0.000 1.056 25 H CA 1.427 57.614 56.048 0.232 0.000 1.418 25 H CB -0.146 29.733 29.762 0.195 0.000 1.464 25 H HN 0.509 nan 8.280 nan 0.000 0.587 44 R N 0.089 120.609 120.500 0.033 0.000 2.167 44 R HA 0.342 4.682 4.340 -0.000 0.000 0.195 44 R C 1.006 177.322 176.300 0.027 0.000 1.027 44 R CA 1.439 57.566 56.100 0.044 0.000 1.114 44 R CB -0.490 29.852 30.300 0.070 0.000 1.075 44 R HN 0.497 nan 8.270 nan 0.000 0.538 45 D N 0.514 120.926 120.400 0.019 0.000 2.351 45 D HA -0.020 4.620 4.640 -0.000 0.000 0.216 45 D C 1.572 177.879 176.300 0.012 0.000 0.968 45 D CA 1.393 55.395 54.000 0.002 0.000 0.899 45 D CB -0.192 40.620 40.800 0.019 0.000 0.907 45 D HN 0.558 nan 8.370 nan 0.000 0.514 46 G N -0.324 108.493 108.800 0.029 0.000 2.408 46 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 46 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 46 G C 1.325 176.236 174.900 0.019 0.000 1.156 46 G CA -0.148 44.975 45.100 0.037 0.000 0.793 46 G HN 0.238 nan 8.290 nan 0.000 0.535 47 F N 1.524 121.373 119.950 -0.169 0.000 2.234 47 F HA 0.159 4.686 4.527 -0.000 0.000 0.299 47 F C 2.546 178.128 175.800 -0.363 0.000 1.087 47 F CA 1.129 58.959 58.000 -0.285 0.000 1.340 47 F CB 0.171 38.894 39.000 -0.461 0.000 1.031 47 F HN 0.001 nan 8.300 nan 0.000 0.500 48 K N -0.089 120.155 120.400 -0.261 0.000 2.155 48 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 48 K C 2.126 178.723 176.600 -0.005 0.000 1.052 48 K CA 1.011 57.166 56.287 -0.221 0.000 0.948 48 K CB -0.285 32.050 32.500 -0.275 0.000 0.728 48 K HN 0.344 nan 8.250 nan 0.000 0.448 49 L N 1.112 122.332 121.223 -0.004 0.000 2.093 49 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 49 L C 2.377 179.240 176.870 -0.013 0.000 1.085 49 L CA 0.862 55.732 54.840 0.050 0.000 0.755 49 L CB -0.346 41.752 42.059 0.064 0.000 0.904 49 L HN 0.036 nan 8.230 nan 0.000 0.435 50 V N -4.202 115.652 119.914 -0.100 0.000 2.488 50 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 50 V C 2.461 178.408 176.094 -0.244 0.000 1.046 50 V CA 0.875 63.114 62.300 -0.103 0.000 1.053 50 V CB -0.561 31.197 31.823 -0.108 0.000 0.679 50 V HN 0.257 nan 8.190 nan 0.000 0.458 51 M N 1.208 120.559 119.600 -0.415 0.000 2.132 51 M HA 0.019 4.498 4.480 -0.000 0.000 0.263 51 M C 2.532 178.672 176.300 -0.267 0.000 1.065 51 M CA 2.222 57.251 55.300 -0.451 0.000 1.122 51 M CB -1.511 30.771 32.600 -0.530 0.000 1.365 51 M HN 0.520 nan 8.290 nan 0.000 0.411 52 A N -0.211 122.517 122.820 -0.154 0.000 1.902 52 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 52 A C 2.541 180.010 177.584 -0.193 0.000 1.181 52 A CA 2.169 54.100 52.037 -0.178 0.000 0.623 52 A CB -0.852 18.088 19.000 -0.101 0.000 0.818 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 S N -0.172 115.475 115.700 -0.090 0.000 2.353 53 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 53 S C 1.836 176.365 174.600 -0.119 0.000 1.035 53 S CA 1.570 59.746 58.200 -0.040 0.000 1.025 53 S CB -0.509 62.670 63.200 -0.036 0.000 0.902 53 S HN 0.514 nan 8.310 nan 0.000 0.440 54 L N -0.110 121.005 121.223 -0.181 0.000 2.127 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 54 L C 2.320 179.138 176.870 -0.088 0.000 1.089 54 L CA 1.506 56.222 54.840 -0.206 0.000 0.757 54 L CB -0.576 41.233 42.059 -0.417 0.000 0.899 54 L HN 0.375 nan 8.230 nan 0.000 0.434 55 Y N 0.446 120.596 120.300 -0.251 0.000 2.133 55 Y HA -0.284 4.266 4.550 -0.000 0.000 0.287 55 Y C 2.633 178.479 175.900 -0.090 0.000 1.134 55 Y CA 1.818 59.809 58.100 -0.182 0.000 1.133 55 Y CB -0.571 37.732 38.460 -0.262 0.000 0.987 55 Y HN 0.176 nan 8.280 nan 0.000 0.502 56 H N -0.606 118.381 119.070 -0.138 0.000 2.352 56 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 56 H C 2.271 177.413 175.328 -0.309 0.000 1.097 56 H CA 1.665 57.552 56.048 -0.268 0.000 1.311 56 H CB -0.145 29.550 29.762 -0.112 0.000 1.377 56 H HN 0.345 nan 8.280 nan 0.000 0.504 57 I N -0.313 120.124 120.570 -0.221 0.000 2.252 57 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 57 I C 1.598 177.452 176.117 -0.439 0.000 1.102 57 I CA 1.134 62.135 61.300 -0.498 0.000 1.385 57 I CB -0.175 37.333 38.000 -0.820 0.000 1.064 57 I HN 0.249 nan 8.210 nan 0.000 0.414 58 Y N 0.018 120.148 120.300 -0.282 0.000 2.439 58 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 58 Y C 2.392 178.195 175.900 -0.162 0.000 1.130 58 Y CA 0.783 58.775 58.100 -0.181 0.000 1.254 58 Y CB -0.387 38.014 38.460 -0.099 0.000 1.000 58 Y HN -0.094 nan 8.280 nan 0.000 0.554 59 V N -0.719 119.114 119.914 -0.134 0.000 2.358 59 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 59 V C 2.414 178.454 176.094 -0.090 0.000 1.047 59 V CA 1.759 63.959 62.300 -0.166 0.000 1.035 59 V CB -1.105 30.515 31.823 -0.339 0.000 0.658 59 V HN 0.424 nan 8.190 nan 0.000 0.452 60 A N -0.397 122.323 122.820 -0.167 0.000 1.897 60 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 60 A C 2.118 179.599 177.584 -0.172 0.000 1.181 60 A CA 1.819 53.717 52.037 -0.232 0.000 0.620 60 A CB -0.546 18.133 19.000 -0.534 0.000 0.821 60 A HN 0.429 nan 8.150 nan 0.000 0.443 61 L N 0.147 121.268 121.223 -0.170 0.000 1.994 61 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 61 L C 2.103 179.011 176.870 0.063 0.000 1.071 61 L CA 2.537 57.327 54.840 -0.083 0.000 0.745 61 L CB -0.757 41.223 42.059 -0.132 0.000 0.892 61 L HN 0.511 nan 8.230 nan 0.000 0.431 62 E N -0.879 119.407 120.200 0.144 0.000 2.204 62 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 62 E C 2.013 178.692 176.600 0.132 0.000 0.989 62 E CA 1.100 57.627 56.400 0.212 0.000 0.824 62 E CB 0.004 29.856 29.700 0.254 0.000 0.756 62 E HN 0.678 nan 8.360 nan 0.000 0.477 63 E N 0.748 120.997 120.200 0.082 0.000 2.072 63 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 63 E C 1.689 178.319 176.600 0.051 0.000 0.982 63 E CA 0.882 57.325 56.400 0.072 0.000 0.803 63 E CB 0.185 29.941 29.700 0.093 0.000 0.755 63 E HN 0.068 nan 8.360 nan 0.000 0.453 64 E N 0.666 120.890 120.200 0.040 0.000 2.150 64 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 64 E C 2.208 178.746 176.600 -0.103 0.000 0.985 64 E CA 0.680 57.075 56.400 -0.009 0.000 0.814 64 E CB -0.158 29.535 29.700 -0.012 0.000 0.752 64 E HN 0.467 nan 8.360 nan 0.000 0.466 65 I N 1.247 121.762 120.570 -0.091 0.000 2.226 65 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 65 I C 2.314 178.381 176.117 -0.084 0.000 1.100 65 I CA 1.043 62.232 61.300 -0.185 0.000 1.374 65 I CB -0.068 38.001 38.000 0.116 0.000 1.057 65 I HN 0.000 nan 8.210 nan 0.000 0.413 66 E N 0.431 120.645 120.200 0.024 0.000 2.110 66 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 66 E C 2.163 178.719 176.600 -0.072 0.000 0.988 66 E CA 0.862 57.265 56.400 0.005 0.000 0.804 66 E CB -0.324 29.412 29.700 0.060 0.000 0.745 66 E HN 0.412 nan 8.360 nan 0.000 0.458 67 R N 0.822 121.285 120.500 -0.060 0.000 2.115 67 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 67 R C 0.457 176.707 176.300 -0.083 0.000 1.111 67 R CA 1.378 57.441 56.100 -0.061 0.000 0.976 67 R CB 0.000 30.275 30.300 -0.042 0.000 0.870 67 R HN 0.048 nan 8.270 nan 0.000 0.445 68 N N 0.150 118.775 118.700 -0.125 0.000 2.275 68 N HA 0.020 4.760 4.740 -0.000 0.000 0.236 68 N C 0.463 175.922 175.510 -0.085 0.000 1.154 68 N CA -0.203 52.785 53.050 -0.104 0.000 0.866 68 N CB 0.866 39.281 38.487 -0.120 0.000 1.093 68 N HN 0.288 nan 8.380 nan 0.000 0.515 69 K N 0.645 120.926 120.400 -0.198 0.000 2.280 69 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 69 K C 0.700 177.158 176.600 -0.236 0.000 1.047 69 K CA 1.201 57.265 56.287 -0.372 0.000 0.942 69 K CB 0.079 31.919 32.500 -1.101 0.000 0.739 69 K HN 0.279 nan 8.250 nan 0.000 0.457 70 E N 1.194 121.310 120.200 -0.139 0.000 2.481 70 E HA 0.050 4.400 4.350 -0.000 0.000 0.198 70 E C -0.306 176.280 176.600 -0.023 0.000 1.027 70 E CA -0.300 56.053 56.400 -0.078 0.000 0.900 70 E CB 0.839 30.495 29.700 -0.073 0.000 0.993 70 E HN 0.172 nan 8.360 nan 0.000 0.482 71 S N 2.403 118.107 115.700 0.007 0.000 2.531 71 S HA 0.068 4.538 4.470 -0.000 0.000 0.279 71 S C -1.328 173.303 174.600 0.051 0.000 1.305 71 S CA -1.525 56.696 58.200 0.034 0.000 1.058 71 S CB 0.790 64.023 63.200 0.054 0.000 0.899 71 S HN -0.044 nan 8.310 nan 0.000 0.493 72 P HA -0.108 nan 4.420 nan 0.000 0.221 72 P C 1.406 178.728 177.300 0.036 0.000 1.145 72 P CA 1.169 64.282 63.100 0.021 0.000 0.795 72 P CB -0.375 31.332 31.700 0.010 0.000 0.775 73 V N -5.934 114.023 119.914 0.072 0.000 3.380 73 V HA 0.056 4.176 4.120 -0.000 0.000 0.268 73 V C 1.644 177.836 176.094 0.164 0.000 1.168 73 V CA 1.048 63.405 62.300 0.096 0.000 1.156 73 V CB -1.408 30.479 31.823 0.106 0.000 0.785 73 V HN -0.041 nan 8.190 nan 0.000 0.487 74 F N -0.008 119.952 119.950 0.016 0.000 2.767 74 F HA 0.603 5.130 4.527 -0.000 0.000 0.329 74 F C 2.245 178.054 175.800 0.016 0.000 0.912 74 F CA 0.435 58.457 58.000 0.037 0.000 1.115 74 F CB 0.018 39.055 39.000 0.061 0.000 0.936 74 F HN 0.087 nan 8.300 nan 0.000 0.624 75 A N 1.721 124.568 122.820 0.046 0.000 1.929 75 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 75 A C -0.424 177.060 177.584 -0.166 0.000 1.211 75 A CA 2.661 54.683 52.037 -0.025 0.000 0.657 75 A CB -2.254 16.733 19.000 -0.021 0.000 0.827 75 A HN 0.390 nan 8.150 nan 0.000 0.462 76 P HA -0.086 nan 4.420 nan 0.000 0.219 76 P C 1.001 178.049 177.300 -0.421 0.000 1.146 76 P CA 1.682 64.624 63.100 -0.263 0.000 0.808 76 P CB -0.151 31.432 31.700 -0.194 0.000 0.779 77 V N -5.832 113.735 119.914 -0.578 0.000 3.177 77 V HA 0.249 4.369 4.120 -0.000 0.000 0.342 77 V C -0.031 175.789 176.094 -0.457 0.000 1.379 77 V CA -0.817 61.113 62.300 -0.617 0.000 1.191 77 V CB -1.565 29.822 31.823 -0.727 0.000 1.167 77 V HN -0.075 nan 8.190 nan 0.000 0.471 78 Y N 1.829 121.779 120.300 -0.583 0.000 2.504 78 Y HA 0.628 5.178 4.550 -0.000 0.000 0.351 78 Y C -0.670 174.989 175.900 -0.402 0.000 0.988 78 Y CA -1.874 56.118 58.100 -0.181 0.000 1.239 78 Y CB 0.518 38.965 38.460 -0.022 0.000 1.128 78 Y HN 0.300 nan 8.280 nan 0.000 0.525 79 F N 9.023 128.862 119.950 -0.184 0.000 2.523 79 F HA 0.322 4.849 4.527 -0.000 0.000 0.322 79 F C -1.549 174.085 175.800 -0.278 0.000 1.361 79 F CA -2.288 55.613 58.000 -0.166 0.000 1.151 79 F CB 0.646 39.740 39.000 0.158 0.000 1.391 79 F HN 0.402 nan 8.300 nan 0.000 0.566 80 P HA -0.242 nan 4.420 nan 0.000 0.215 80 P C 1.180 178.504 177.300 0.041 0.000 1.163 80 P CA 1.904 64.850 63.100 -0.255 0.000 0.894 80 P CB 0.538 32.010 31.700 -0.380 0.000 0.791 81 E N 0.120 120.349 120.200 0.049 0.000 2.072 81 E HA -0.145 4.204 4.350 -0.000 0.000 0.190 81 E C 2.041 178.711 176.600 0.117 0.000 0.982 81 E CA 1.130 57.617 56.400 0.146 0.000 0.803 81 E CB -0.491 29.259 29.700 0.082 0.000 0.755 81 E HN 0.395 nan 8.360 nan 0.000 0.453 82 E N 0.460 120.672 120.200 0.020 0.000 2.150 82 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 82 E C 1.964 178.465 176.600 -0.166 0.000 0.985 82 E CA 0.716 57.018 56.400 -0.164 0.000 0.814 82 E CB 0.002 29.452 29.700 -0.416 0.000 0.752 82 E HN 0.185 nan 8.360 nan 0.000 0.466 83 L N 0.283 121.457 121.223 -0.082 0.000 2.672 83 L HA 0.124 4.464 4.340 -0.000 0.000 0.236 83 L C 0.778 177.684 176.870 0.060 0.000 1.092 83 L CA -0.359 54.448 54.840 -0.056 0.000 0.887 83 L CB -0.242 41.543 42.059 -0.458 0.000 1.168 83 L HN 0.276 nan 8.230 nan 0.000 0.502 84 H N 0.389 119.479 119.070 0.033 0.000 3.038 84 H HA -0.025 4.531 4.556 -0.000 0.000 0.338 84 H C 0.263 175.572 175.328 -0.031 0.000 1.041 84 H CA 0.292 56.382 56.048 0.071 0.000 1.394 84 H CB 1.059 30.854 29.762 0.055 0.000 1.357 84 H HN 0.018 nan 8.280 nan 0.000 0.600 85 R N 1.815 122.267 120.500 -0.080 0.000 2.517 85 R HA 0.072 4.412 4.340 -0.000 0.000 0.265 85 R C 2.219 178.438 176.300 -0.135 0.000 0.921 85 R CA 0.227 56.134 56.100 -0.322 0.000 1.054 85 R CB 0.095 29.942 30.300 -0.755 0.000 1.340 85 R HN 0.765 nan 8.270 nan 0.000 0.551 86 K N 0.303 120.727 120.400 0.040 0.000 2.044 86 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 86 K C 1.589 178.288 176.600 0.165 0.000 1.049 86 K CA 1.871 58.231 56.287 0.122 0.000 0.927 86 K CB -0.112 32.474 32.500 0.143 0.000 0.713 86 K HN 0.176 nan 8.250 nan 0.000 0.443 87 A N 0.666 123.590 122.820 0.172 0.000 1.969 87 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 87 A C 2.246 179.849 177.584 0.031 0.000 1.169 87 A CA 1.651 53.767 52.037 0.133 0.000 0.635 87 A CB -0.567 18.547 19.000 0.190 0.000 0.810 87 A HN 0.509 nan 8.150 nan 0.000 0.445 88 A N -0.508 122.293 122.820 -0.033 0.000 1.968 88 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 88 A C 2.061 179.610 177.584 -0.057 0.000 1.169 88 A CA 1.124 53.118 52.037 -0.072 0.000 0.638 88 A CB -0.433 18.476 19.000 -0.152 0.000 0.812 88 A HN 0.444 nan 8.150 nan 0.000 0.446 89 L N -0.843 120.347 121.223 -0.054 0.000 2.217 89 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 89 L C 2.459 179.172 176.870 -0.261 0.000 1.107 89 L CA 1.112 55.882 54.840 -0.116 0.000 0.783 89 L CB -0.333 41.705 42.059 -0.034 0.000 0.919 89 L HN 0.462 nan 8.230 nan 0.000 0.442 90 E N -0.684 119.387 120.200 -0.215 0.000 2.072 90 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 90 E C 2.260 178.546 176.600 -0.523 0.000 0.982 90 E CA 0.683 56.779 56.400 -0.506 0.000 0.803 90 E CB 0.089 29.760 29.700 -0.049 0.000 0.755 90 E HN 0.400 nan 8.360 nan 0.000 0.453 91 Q N 0.923 120.586 119.800 -0.228 0.000 2.030 91 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 91 Q C 1.804 177.713 176.000 -0.152 0.000 0.986 91 Q CA 1.335 57.044 55.803 -0.156 0.000 0.843 91 Q CB -0.366 28.325 28.738 -0.077 0.000 0.904 91 Q HN 0.285 nan 8.270 nan 0.000 0.420 92 D N 0.406 120.757 120.400 -0.082 0.000 2.104 92 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 92 D C 1.890 178.292 176.300 0.170 0.000 0.994 92 D CA 0.677 54.751 54.000 0.124 0.000 0.830 92 D CB -0.165 40.769 40.800 0.224 0.000 0.959 92 D HN 0.075 nan 8.370 nan 0.000 0.452 93 L N 0.379 121.484 121.223 -0.196 0.000 2.362 93 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 93 L C 2.061 178.639 176.870 -0.486 0.000 1.134 93 L CA 0.677 55.333 54.840 -0.307 0.000 0.807 93 L CB -0.704 40.875 42.059 -0.799 0.000 0.927 93 L HN -0.052 nan 8.230 nan 0.000 0.447 94 A N -2.213 120.222 122.820 -0.640 0.000 2.132 94 A HA -0.091 4.228 4.320 -0.000 0.000 0.213 94 A C 2.035 179.576 177.584 -0.072 0.000 1.154 94 A CA 0.410 52.189 52.037 -0.430 0.000 0.753 94 A CB -0.550 18.258 19.000 -0.320 0.000 0.826 94 A HN 0.385 nan 8.150 nan 0.000 0.469 95 F N -1.419 118.403 119.950 -0.214 0.000 2.317 95 F HA 0.100 4.627 4.527 -0.000 0.000 0.293 95 F C 1.591 177.184 175.800 -0.346 0.000 1.085 95 F CA 0.726 58.543 58.000 -0.305 0.000 1.390 95 F CB -0.186 38.541 39.000 -0.456 0.000 1.077 95 F HN 0.315 nan 8.300 nan 0.000 0.517 96 W N -1.436 119.773 121.300 -0.151 0.000 2.523 96 W HA -0.010 4.650 4.660 -0.000 0.000 0.278 96 W C 1.448 177.767 176.519 -0.333 0.000 1.236 96 W CA 0.847 58.023 57.345 -0.283 0.000 1.306 96 W CB -0.476 28.943 29.460 -0.069 0.000 1.101 96 W HN -0.020 nan 8.180 nan 0.000 0.577 97 Y N -0.306 120.056 120.300 0.104 0.000 2.444 97 Y HA 0.424 4.974 4.550 -0.000 0.000 0.249 97 Y C 1.282 177.238 175.900 0.093 0.000 1.134 97 Y CA 0.436 58.605 58.100 0.115 0.000 1.261 97 Y CB 0.377 38.953 38.460 0.193 0.000 1.143 97 Y HN -0.111 nan 8.280 nan 0.000 0.523 98 G N 0.925 109.831 108.800 0.176 0.000 2.663 98 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 98 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 98 G C -1.950 173.107 174.900 0.261 0.000 1.288 98 G CA -0.553 44.631 45.100 0.139 0.000 0.836 98 G HN -0.022 nan 8.290 nan 0.000 0.584 99 P HA -0.150 nan 4.420 nan 0.000 0.218 99 P C 1.025 178.455 177.300 0.217 0.000 1.146 99 P CA 1.254 64.493 63.100 0.232 0.000 0.813 99 P CB 0.063 31.835 31.700 0.119 0.000 0.778 100 R N -0.147 120.439 120.500 0.142 0.000 2.893 100 R HA 0.089 4.429 4.340 -0.000 0.000 0.317 100 R C 1.874 178.171 176.300 -0.005 0.000 1.239 100 R CA -0.336 55.771 56.100 0.011 0.000 1.128 100 R CB -0.498 29.807 30.300 0.008 0.000 1.377 100 R HN 0.413 nan 8.270 nan 0.000 0.583 101 W N 0.750 122.046 121.300 -0.007 0.000 2.358 101 W HA -0.188 4.471 4.660 -0.000 0.000 0.303 101 W C 0.793 177.220 176.519 -0.154 0.000 1.208 101 W CA 0.725 58.035 57.345 -0.059 0.000 1.274 101 W CB -0.728 28.701 29.460 -0.052 0.000 1.138 101 W HN 0.159 nan 8.180 nan 0.000 0.515 102 Q N 1.278 120.390 119.800 -1.146 0.000 2.308 102 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 102 Q C 1.951 177.704 176.000 -0.412 0.000 0.985 102 Q CA 2.301 57.508 55.803 -0.994 0.000 0.881 102 Q CB -0.322 27.744 28.738 -1.121 0.000 0.917 102 Q HN 0.699 nan 8.270 nan 0.000 0.443 103 E N -0.635 119.393 120.200 -0.287 0.000 2.473 103 E HA 0.042 4.391 4.350 -0.000 0.000 0.204 103 E C 1.649 178.202 176.600 -0.077 0.000 0.994 103 E CA 0.218 56.529 56.400 -0.148 0.000 0.945 103 E CB 0.205 29.832 29.700 -0.121 0.000 0.990 103 E HN 0.080 nan 8.360 nan 0.000 0.493 104 V N 2.178 122.053 119.914 -0.065 0.000 2.795 104 V HA 0.138 4.258 4.120 -0.000 0.000 0.243 104 V C 1.201 177.268 176.094 -0.044 0.000 1.069 104 V CA 0.113 62.416 62.300 0.005 0.000 1.089 104 V CB -0.133 31.754 31.823 0.106 0.000 0.756 104 V HN 0.374 nan 8.190 nan 0.000 0.471 105 I N 1.709 122.136 120.570 -0.239 0.000 3.003 105 I HA 0.227 4.396 4.170 -0.000 0.000 0.294 105 I C -1.792 174.278 176.117 -0.079 0.000 1.237 105 I CA -1.137 59.895 61.300 -0.447 0.000 1.417 105 I CB -0.469 37.196 38.000 -0.559 0.000 1.340 105 I HN 0.157 nan 8.210 nan 0.000 0.594 106 P HA 0.246 nan 4.420 nan 0.000 0.282 106 P C -1.684 175.818 177.300 0.337 0.000 1.259 106 P CA -0.176 63.014 63.100 0.149 0.000 0.826 106 P CB 1.216 32.996 31.700 0.134 0.000 1.064 107 Y N 1.103 121.464 120.300 0.102 0.000 2.317 107 Y HA 0.321 4.871 4.550 -0.000 0.000 0.325 107 Y C -0.381 175.515 175.900 -0.007 0.000 1.066 107 Y CA -0.592 57.533 58.100 0.040 0.000 1.203 107 Y CB 0.782 39.152 38.460 -0.151 0.000 1.127 107 Y HN 0.482 nan 8.280 nan 0.000 0.451 108 T N 2.738 117.230 114.554 -0.103 0.000 2.923 108 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 108 T C -2.206 172.309 174.700 -0.308 0.000 0.995 108 T CA -2.269 59.731 62.100 -0.168 0.000 0.985 108 T CB 2.091 70.927 68.868 -0.053 0.000 1.114 108 T HN 0.285 nan 8.240 nan 0.000 0.548 109 P HA -0.007 nan 4.420 nan 0.000 0.216 109 P C 1.543 178.744 177.300 -0.164 0.000 1.150 109 P CA 1.493 64.476 63.100 -0.195 0.000 0.837 109 P CB -0.266 31.363 31.700 -0.118 0.000 0.786 110 A N -1.141 121.609 122.820 -0.117 0.000 1.929 110 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 110 A C 2.128 179.676 177.584 -0.061 0.000 1.176 110 A CA 1.584 53.573 52.037 -0.081 0.000 0.628 110 A CB -1.327 17.635 19.000 -0.063 0.000 0.816 110 A HN 0.099 nan 8.150 nan 0.000 0.444 111 M N -0.935 118.619 119.600 -0.077 0.000 2.175 111 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 111 M C 2.385 178.660 176.300 -0.041 0.000 1.063 111 M CA 1.518 56.820 55.300 0.002 0.000 1.119 111 M CB -0.472 32.206 32.600 0.129 0.000 1.377 111 M HN 0.466 nan 8.290 nan 0.000 0.415 112 Q N -0.073 119.549 119.800 -0.297 0.000 2.084 112 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 112 Q C 2.194 178.146 176.000 -0.080 0.000 0.978 112 Q CA 1.374 57.004 55.803 -0.288 0.000 0.844 112 Q CB -0.122 28.345 28.738 -0.452 0.000 0.898 112 Q HN 0.479 nan 8.270 nan 0.000 0.426 113 R N -0.543 119.917 120.500 -0.067 0.000 2.073 113 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 113 R C 2.222 178.539 176.300 0.028 0.000 1.134 113 R CA 1.337 57.421 56.100 -0.027 0.000 0.952 113 R CB -0.349 29.924 30.300 -0.045 0.000 0.850 113 R HN 0.262 nan 8.270 nan 0.000 0.433 114 Y N 1.319 121.550 120.300 -0.115 0.000 2.081 114 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 114 Y C 2.200 177.992 175.900 -0.179 0.000 1.163 114 Y CA 1.171 59.187 58.100 -0.140 0.000 1.135 114 Y CB -0.711 37.656 38.460 -0.155 0.000 0.970 114 Y HN -0.210 nan 8.280 nan 0.000 0.498 115 V N 0.252 120.192 119.914 0.043 0.000 2.324 115 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 115 V C 2.425 178.423 176.094 -0.161 0.000 1.060 115 V CA 2.386 64.606 62.300 -0.134 0.000 1.042 115 V CB -0.632 31.179 31.823 -0.020 0.000 0.650 115 V HN 0.190 nan 8.190 nan 0.000 0.450 116 K N 0.191 120.582 120.400 -0.015 0.000 2.057 116 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 116 K C 2.185 178.791 176.600 0.011 0.000 1.050 116 K CA 1.280 57.588 56.287 0.036 0.000 0.935 116 K CB -0.414 32.109 32.500 0.038 0.000 0.715 116 K HN 0.241 nan 8.250 nan 0.000 0.439 117 R N 0.288 120.777 120.500 -0.017 0.000 2.081 117 R HA -0.035 4.304 4.340 -0.000 0.000 0.235 117 R C 1.867 178.107 176.300 -0.100 0.000 1.131 117 R CA 1.260 57.342 56.100 -0.030 0.000 0.960 117 R CB -0.964 29.316 30.300 -0.033 0.000 0.856 117 R HN 0.139 nan 8.270 nan 0.000 0.436 118 L N 0.370 121.471 121.223 -0.202 0.000 2.013 118 L HA -0.210 4.129 4.340 -0.000 0.000 0.212 118 L C 2.345 179.129 176.870 -0.145 0.000 1.073 118 L CA 1.949 56.611 54.840 -0.298 0.000 0.753 118 L CB -1.141 40.696 42.059 -0.369 0.000 0.890 118 L HN 0.351 nan 8.230 nan 0.000 0.432 119 H N -0.388 118.644 119.070 -0.063 0.000 2.389 119 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 119 H C 2.168 177.480 175.328 -0.027 0.000 1.081 119 H CA 1.303 57.325 56.048 -0.043 0.000 1.345 119 H CB 0.070 29.812 29.762 -0.033 0.000 1.393 119 H HN 0.503 nan 8.280 nan 0.000 0.520 120 E N 0.008 120.269 120.200 0.103 0.000 2.072 120 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 120 E C 2.406 179.040 176.600 0.056 0.000 0.985 120 E CA 0.941 57.379 56.400 0.063 0.000 0.801 120 E CB 0.082 29.811 29.700 0.049 0.000 0.750 120 E HN 0.107 nan 8.360 nan 0.000 0.452 121 V N 1.092 121.039 119.914 0.056 0.000 2.295 121 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 121 V C 2.390 178.520 176.094 0.060 0.000 1.049 121 V CA 2.061 64.408 62.300 0.078 0.000 1.024 121 V CB -0.971 30.931 31.823 0.131 0.000 0.648 121 V HN 0.430 nan 8.190 nan 0.000 0.447 122 G N -0.681 108.144 108.800 0.042 0.000 2.422 122 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 122 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 122 G C 1.803 176.715 174.900 0.020 0.000 1.146 122 G CA 0.692 45.803 45.100 0.020 0.000 0.769 122 G HN 0.430 nan 8.290 nan 0.000 0.547 123 R N -0.596 119.923 120.500 0.032 0.000 2.112 123 R HA 0.055 4.395 4.340 -0.000 0.000 0.216 123 R C 2.812 179.122 176.300 0.018 0.000 1.080 123 R CA 1.556 57.665 56.100 0.016 0.000 0.996 123 R CB -0.023 30.282 30.300 0.008 0.000 0.902 123 R HN 0.516 nan 8.270 nan 0.000 0.449 124 T N -2.781 111.790 114.554 0.028 0.000 3.018 124 T HA 0.146 4.496 4.350 -0.000 0.000 0.246 124 T C 0.736 175.458 174.700 0.036 0.000 1.026 124 T CA -0.008 62.108 62.100 0.028 0.000 1.081 124 T CB 0.439 69.323 68.868 0.027 0.000 0.970 124 T HN 0.061 nan 8.240 nan 0.000 0.475 125 E N 2.205 122.434 120.200 0.049 0.000 4.052 125 E HA 0.211 4.561 4.350 -0.000 0.000 0.219 125 E C -2.091 174.555 176.600 0.076 0.000 1.166 125 E CA -1.842 54.593 56.400 0.059 0.000 1.338 125 E CB 1.421 31.161 29.700 0.066 0.000 1.212 125 E HN 0.319 nan 8.360 nan 0.000 0.432 126 P HA -0.234 nan 4.420 nan 0.000 0.219 126 P C 0.515 177.891 177.300 0.127 0.000 1.144 126 P CA 1.300 64.445 63.100 0.075 0.000 0.806 126 P CB 0.352 32.082 31.700 0.050 0.000 0.771 127 E N 0.006 120.273 120.200 0.111 0.000 2.268 127 E HA -0.073 4.276 4.350 -0.000 0.000 0.195 127 E C 1.924 178.609 176.600 0.143 0.000 0.995 127 E CA 0.782 57.254 56.400 0.121 0.000 0.836 127 E CB -0.832 28.916 29.700 0.080 0.000 0.763 127 E HN 0.363 nan 8.360 nan 0.000 0.491 128 L N -0.087 121.223 121.223 0.145 0.000 2.585 128 L HA 0.146 4.486 4.340 -0.000 0.000 0.226 128 L C 1.640 178.650 176.870 0.234 0.000 1.113 128 L CA -0.213 54.720 54.840 0.154 0.000 0.876 128 L CB -0.079 42.057 42.059 0.129 0.000 1.072 128 L HN 0.126 nan 8.230 nan 0.000 0.468 129 L N 0.148 121.532 121.223 0.268 0.000 2.127 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 129 L C 2.435 179.598 176.870 0.489 0.000 1.089 129 L CA 1.453 56.484 54.840 0.319 0.000 0.757 129 L CB -0.397 41.732 42.059 0.117 0.000 0.899 129 L HN 0.096 nan 8.230 nan 0.000 0.434 130 V N -0.500 119.726 119.914 0.521 0.000 2.469 130 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 130 V C 2.548 178.888 176.094 0.410 0.000 1.064 130 V CA 1.780 64.377 62.300 0.495 0.000 1.066 130 V CB -0.525 31.458 31.823 0.267 0.000 0.667 130 V HN 0.550 nan 8.190 nan 0.000 0.461 131 A N -0.944 122.036 122.820 0.267 0.000 1.877 131 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 131 A C 1.922 179.619 177.584 0.188 0.000 1.186 131 A CA 2.285 54.422 52.037 0.167 0.000 0.620 131 A CB -0.954 18.043 19.000 -0.004 0.000 0.822 131 A HN 0.789 nan 8.150 nan 0.000 0.443 132 H N -0.864 118.375 119.070 0.282 0.000 2.395 132 H HA 0.192 4.747 4.556 -0.001 0.000 0.299 132 H C 2.444 177.910 175.328 0.228 0.000 1.070 132 H CA 1.129 57.309 56.048 0.221 0.000 1.356 132 H CB -0.037 29.821 29.762 0.160 0.000 1.401 132 H HN 0.528 nan 8.280 nan 0.000 0.524 133 A N 0.578 123.698 122.820 0.501 0.000 1.877 133 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 133 A C 2.120 180.039 177.584 0.558 0.000 1.186 133 A CA 1.769 54.175 52.037 0.615 0.000 0.620 133 A CB -1.034 18.543 19.000 0.961 0.000 0.822 133 A HN 0.593 nan 8.150 nan 0.000 0.443 134 Y N 1.268 121.820 120.300 0.420 0.000 2.114 134 Y HA -0.207 4.342 4.550 -0.000 0.000 0.284 134 Y C 2.617 178.632 175.900 0.193 0.000 1.143 134 Y CA 2.510 60.793 58.100 0.306 0.000 1.135 134 Y CB -0.931 37.711 38.460 0.303 0.000 0.980 134 Y HN 0.293 nan 8.280 nan 0.000 0.499 135 T N 1.676 116.308 114.554 0.130 0.000 2.635 135 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 135 T C 1.963 176.573 174.700 -0.150 0.000 1.040 135 T CA 1.804 63.874 62.100 -0.049 0.000 1.156 135 T CB -0.228 68.668 68.868 0.047 0.000 0.863 135 T HN 0.276 nan 8.240 nan 0.000 0.430 136 R N -0.091 120.347 120.500 -0.104 0.000 2.070 136 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 136 R C 2.412 178.668 176.300 -0.072 0.000 1.147 136 R CA 1.492 57.478 56.100 -0.189 0.000 0.924 136 R CB -0.996 29.012 30.300 -0.486 0.000 0.827 136 R HN 0.453 nan 8.270 nan 0.000 0.431 137 Y N 1.385 121.772 120.300 0.145 0.000 2.097 137 Y HA -0.153 4.397 4.550 -0.000 0.000 0.282 137 Y C 2.508 178.323 175.900 -0.142 0.000 1.152 137 Y CA 1.092 59.241 58.100 0.082 0.000 1.136 137 Y CB -0.817 37.682 38.460 0.065 0.000 0.975 137 Y HN -0.003 nan 8.280 nan 0.000 0.498 138 L N -1.097 120.046 121.223 -0.134 0.000 2.093 138 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 138 L C 2.575 179.348 176.870 -0.163 0.000 1.085 138 L CA 1.267 55.955 54.840 -0.252 0.000 0.755 138 L CB -1.310 40.481 42.059 -0.446 0.000 0.904 138 L HN 0.374 nan 8.230 nan 0.000 0.435 139 G N 0.134 108.841 108.800 -0.155 0.000 2.453 139 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.215 139 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.215 139 G C 1.058 175.985 174.900 0.045 0.000 1.201 139 G CA 0.895 45.970 45.100 -0.042 0.000 0.784 139 G HN 0.285 nan 8.290 nan 0.000 0.545 140 D N -0.023 120.434 120.400 0.094 0.000 2.182 140 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 140 D C 2.375 178.759 176.300 0.140 0.000 0.986 140 D CA 0.217 54.320 54.000 0.172 0.000 0.847 140 D CB -0.151 40.820 40.800 0.284 0.000 0.942 140 D HN 0.246 nan 8.370 nan 0.000 0.467 141 L N 0.123 121.353 121.223 0.012 0.000 2.044 141 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 141 L C 2.120 178.967 176.870 -0.038 0.000 1.075 141 L CA 1.029 55.779 54.840 -0.151 0.000 0.747 141 L CB -0.057 41.783 42.059 -0.364 0.000 0.903 141 L HN -0.005 nan 8.230 nan 0.000 0.435 142 S N -0.450 115.241 115.700 -0.015 0.000 2.357 142 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 142 S C 1.781 176.419 174.600 0.063 0.000 1.031 142 S CA 1.035 59.247 58.200 0.019 0.000 0.982 142 S CB -0.490 62.722 63.200 0.021 0.000 0.853 142 S HN 0.617 nan 8.310 nan 0.000 0.458 143 G N 1.353 110.212 108.800 0.097 0.000 2.394 143 G HA2 0.042 4.002 3.960 -0.000 0.000 0.214 143 G HA3 0.042 4.002 3.960 -0.000 0.000 0.214 143 G C 1.529 176.516 174.900 0.144 0.000 1.176 143 G CA 0.773 45.948 45.100 0.125 0.000 0.786 143 G HN 0.548 nan 8.290 nan 0.000 0.533 144 G N 0.802 109.720 108.800 0.196 0.000 2.597 144 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.222 144 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.222 144 G C 1.758 176.785 174.900 0.211 0.000 1.135 144 G CA 1.389 46.670 45.100 0.302 0.000 0.759 144 G HN 0.546 nan 8.290 nan 0.000 0.595 145 Q N -0.255 119.625 119.800 0.133 0.000 2.197 145 Q HA -0.131 4.208 4.340 -0.000 0.000 0.207 145 Q C 2.790 178.816 176.000 0.043 0.000 0.984 145 Q CA 1.997 57.848 55.803 0.080 0.000 0.869 145 Q CB -0.331 28.439 28.738 0.053 0.000 0.906 145 Q HN 0.681 nan 8.270 nan 0.000 0.426 146 V N -3.842 116.099 119.914 0.044 0.000 2.908 146 V HA 0.017 4.137 4.120 -0.000 0.000 0.240 146 V C 1.925 178.015 176.094 -0.006 0.000 1.117 146 V CA 0.254 62.563 62.300 0.014 0.000 1.133 146 V CB -0.622 31.216 31.823 0.025 0.000 0.857 146 V HN 0.167 nan 8.190 nan 0.000 0.478 147 L N 0.749 121.991 121.223 0.032 0.000 2.189 147 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 147 L C 2.766 179.556 176.870 -0.134 0.000 1.097 147 L CA 2.333 57.188 54.840 0.024 0.000 0.764 147 L CB -0.628 41.526 42.059 0.159 0.000 0.900 147 L HN 0.424 nan 8.230 nan 0.000 0.436 148 K N 0.643 120.886 120.400 -0.261 0.000 2.137 148 K HA -0.192 4.128 4.320 -0.000 0.000 0.202 148 K C 2.179 178.602 176.600 -0.295 0.000 1.052 148 K CA 0.852 56.802 56.287 -0.562 0.000 0.961 148 K CB 0.191 32.386 32.500 -0.508 0.000 0.741 148 K HN -0.026 nan 8.250 nan 0.000 0.452 149 K N 2.359 122.663 120.400 -0.160 0.000 1.977 149 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 149 K C 2.112 178.647 176.600 -0.109 0.000 1.051 149 K CA 2.179 58.401 56.287 -0.107 0.000 0.953 149 K CB -0.679 31.785 32.500 -0.061 0.000 0.727 149 K HN 0.335 nan 8.250 nan 0.000 0.445 150 I N -0.902 119.614 120.570 -0.090 0.000 2.493 150 I HA -0.025 4.145 4.170 -0.000 0.000 0.254 150 I C 1.975 178.029 176.117 -0.106 0.000 1.160 150 I CA 1.850 63.104 61.300 -0.077 0.000 1.445 150 I CB -1.819 36.152 38.000 -0.048 0.000 1.086 150 I HN 0.171 nan 8.210 nan 0.000 0.433 151 A N 2.585 125.315 122.820 -0.151 0.000 1.858 151 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 151 A C 2.428 179.839 177.584 -0.288 0.000 1.190 151 A CA 2.205 54.112 52.037 -0.216 0.000 0.617 151 A CB -0.892 17.957 19.000 -0.252 0.000 0.827 151 A HN 0.753 nan 8.150 nan 0.000 0.443 152 Q N -0.808 118.834 119.800 -0.265 0.000 2.002 152 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 152 Q C 1.712 177.636 176.000 -0.127 0.000 0.988 152 Q CA 1.534 57.218 55.803 -0.199 0.000 0.843 152 Q CB -0.503 28.143 28.738 -0.152 0.000 0.908 152 Q HN 0.344 nan 8.270 nan 0.000 0.420 153 K N 0.941 121.281 120.400 -0.101 0.000 2.160 153 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 153 K C 2.108 178.671 176.600 -0.061 0.000 1.047 153 K CA 1.449 57.695 56.287 -0.068 0.000 0.930 153 K CB -0.634 31.832 32.500 -0.056 0.000 0.720 153 K HN 0.448 nan 8.250 nan 0.000 0.450 154 A N 0.832 123.605 122.820 -0.078 0.000 2.014 154 A HA -0.039 4.280 4.320 -0.000 0.000 0.218 154 A C 2.102 179.650 177.584 -0.059 0.000 1.163 154 A CA 0.796 52.795 52.037 -0.063 0.000 0.652 154 A CB -0.126 18.834 19.000 -0.066 0.000 0.808 154 A HN 0.077 nan 8.150 nan 0.000 0.449 155 L N -1.180 119.991 121.223 -0.086 0.000 2.168 155 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 155 L C 0.553 177.426 176.870 0.006 0.000 1.078 155 L CA 1.637 56.451 54.840 -0.044 0.000 0.780 155 L CB -1.224 40.785 42.059 -0.084 0.000 0.939 155 L HN 0.620 nan 8.230 nan 0.000 0.451 156 D N 0.666 121.059 120.400 -0.013 0.000 2.828 156 D HA -0.179 4.461 4.640 -0.000 0.000 0.241 156 D C 0.050 176.364 176.300 0.024 0.000 1.142 156 D CA 0.271 54.270 54.000 -0.002 0.000 0.755 156 D CB -0.945 39.853 40.800 -0.003 0.000 1.014 156 D HN 0.321 nan 8.370 nan 0.000 0.420 157 L N -1.281 119.965 121.223 0.037 0.000 2.421 157 L HA 0.790 5.130 4.340 -0.000 0.000 0.263 157 L C -0.801 176.079 176.870 0.016 0.000 1.122 157 L CA -1.470 53.407 54.840 0.061 0.000 0.804 157 L CB -0.130 41.993 42.059 0.106 0.000 1.150 157 L HN -0.068 nan 8.230 nan 0.000 0.457 158 P HA 0.006 nan 4.420 nan 0.000 0.302 158 P C 0.049 177.326 177.300 -0.039 0.000 1.301 158 P CA -0.228 62.871 63.100 -0.001 0.000 0.770 158 P CB 0.208 31.920 31.700 0.020 0.000 1.458 159 S N -2.697 112.978 115.700 -0.042 0.000 2.526 159 S HA 0.119 4.589 4.470 -0.000 0.000 0.245 159 S C 1.313 175.865 174.600 -0.081 0.000 1.103 159 S CA 0.122 58.285 58.200 -0.063 0.000 1.095 159 S CB -1.086 62.088 63.200 -0.044 0.000 0.826 159 S HN 0.484 nan 8.310 nan 0.000 0.468 160 S N 1.243 116.877 115.700 -0.110 0.000 2.382 160 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 160 S C 1.813 176.304 174.600 -0.183 0.000 1.027 160 S CA 0.907 59.031 58.200 -0.128 0.000 0.991 160 S CB -1.143 61.967 63.200 -0.149 0.000 0.823 160 S HN 1.785 nan 8.310 nan 0.000 0.469 161 G N 1.432 110.090 108.800 -0.236 0.000 2.132 161 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.228 161 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.228 161 G C -0.288 174.458 174.900 -0.258 0.000 1.000 161 G CA 0.183 45.166 45.100 -0.196 0.000 0.693 161 G HN 1.021 nan 8.290 nan 0.000 0.515 162 E N -2.989 116.933 120.200 -0.464 0.000 2.429 162 E HA 0.620 4.970 4.350 -0.000 0.000 0.280 162 E C 0.675 176.738 176.600 -0.896 0.000 1.068 162 E CA -0.780 55.313 56.400 -0.511 0.000 0.837 162 E CB 1.147 30.608 29.700 -0.400 0.000 1.357 162 E HN 1.620 nan 8.360 nan 0.000 0.455 163 G N 0.068 108.594 108.800 -0.455 0.000 2.278 163 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 163 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 163 G C 0.364 175.580 174.900 0.528 0.000 1.000 163 G CA 0.099 45.145 45.100 -0.091 0.000 0.635 163 G HN 0.367 nan 8.290 nan 0.000 0.495 164 L N 1.045 122.446 121.223 0.297 0.000 3.218 164 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 164 L C 2.235 179.314 176.870 0.348 0.000 1.287 164 L CA 0.395 55.547 54.840 0.519 0.000 1.024 164 L CB 0.570 42.870 42.059 0.401 0.000 1.409 164 L HN 0.291 nan 8.230 nan 0.000 0.580 165 A N 0.496 123.415 122.820 0.166 0.000 1.933 165 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 165 A C 1.965 179.517 177.584 -0.053 0.000 1.175 165 A CA 1.347 53.401 52.037 0.028 0.000 0.628 165 A CB -0.486 18.499 19.000 -0.024 0.000 0.814 165 A HN 0.485 nan 8.150 nan 0.000 0.444 166 F N 0.226 120.028 119.950 -0.245 0.000 2.184 166 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 166 F C 1.451 176.838 175.800 -0.689 0.000 1.076 166 F CA 1.515 59.187 58.000 -0.546 0.000 1.295 166 F CB -0.479 38.123 39.000 -0.664 0.000 1.026 166 F HN 0.221 nan 8.300 nan 0.000 0.494 167 F N -0.227 119.589 119.950 -0.223 0.000 2.802 167 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 167 F C 0.888 176.560 175.800 -0.213 0.000 1.168 167 F CA 0.515 58.359 58.000 -0.259 0.000 1.433 167 F CB -0.753 38.239 39.000 -0.013 0.000 1.115 167 F HN -0.295 nan 8.300 nan 0.000 0.582 168 T N 0.702 115.157 114.554 -0.165 0.000 2.791 168 T HA 0.333 4.682 4.350 -0.000 0.000 0.288 168 T C -0.760 173.789 174.700 -0.252 0.000 0.999 168 T CA -0.325 61.716 62.100 -0.098 0.000 0.952 168 T CB 0.431 69.271 68.868 -0.048 0.000 0.938 168 T HN -0.231 nan 8.240 nan 0.000 0.444 169 F N 5.801 125.634 119.950 -0.194 0.000 2.334 169 F HA 0.284 4.810 4.527 -0.000 0.000 0.365 169 F C -0.972 174.714 175.800 -0.189 0.000 1.124 169 F CA -2.353 55.502 58.000 -0.241 0.000 1.166 169 F CB 1.121 39.950 39.000 -0.285 0.000 1.355 169 F HN 0.412 nan 8.300 nan 0.000 0.532 170 P HA -0.174 nan 4.420 nan 0.000 0.220 170 P C 0.207 177.484 177.300 -0.039 0.000 1.148 170 P CA 1.428 64.500 63.100 -0.046 0.000 0.803 170 P CB 0.210 31.872 31.700 -0.064 0.000 0.782 171 N N -0.529 118.140 118.700 -0.052 0.000 2.362 171 N HA 0.191 4.931 4.740 -0.000 0.000 0.204 171 N C 0.123 175.569 175.510 -0.107 0.000 1.166 171 N CA -0.106 52.909 53.050 -0.058 0.000 0.831 171 N CB -0.044 38.418 38.487 -0.042 0.000 1.008 171 N HN 0.214 nan 8.380 nan 0.000 0.472 172 I N 0.176 120.678 120.570 -0.114 0.000 2.468 172 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 172 I C 0.456 176.524 176.117 -0.082 0.000 1.039 172 I CA -0.418 60.779 61.300 -0.172 0.000 1.074 172 I CB 1.900 39.697 38.000 -0.338 0.000 1.228 172 I HN -0.024 nan 8.210 nan 0.000 0.436 173 A N 3.814 126.603 122.820 -0.052 0.000 1.901 173 A HA 0.073 4.393 4.320 -0.000 0.000 0.210 173 A C 1.169 178.742 177.584 -0.018 0.000 1.208 173 A CA 0.591 52.613 52.037 -0.025 0.000 0.644 173 A CB 0.140 19.132 19.000 -0.012 0.000 0.863 173 A HN 0.538 nan 8.150 nan 0.000 0.454 174 S N -0.351 115.343 115.700 -0.010 0.000 2.528 174 S HA 0.532 5.002 4.470 -0.000 0.000 0.303 174 S C 0.938 175.544 174.600 0.010 0.000 1.123 174 S CA 0.033 58.234 58.200 0.002 0.000 1.138 174 S CB 0.776 63.983 63.200 0.012 0.000 0.984 174 S HN 0.732 nan 8.310 nan 0.000 0.474 175 A N 4.397 127.209 122.820 -0.012 0.000 1.940 175 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 175 A C 2.147 179.744 177.584 0.023 0.000 1.176 175 A CA 2.426 54.452 52.037 -0.018 0.000 0.631 175 A CB -1.360 17.613 19.000 -0.045 0.000 0.814 175 A HN 0.753 nan 8.150 nan 0.000 0.446 176 T N -0.148 114.413 114.554 0.012 0.000 2.674 176 T HA -0.148 4.201 4.350 -0.000 0.000 0.265 176 T C 1.972 176.677 174.700 0.009 0.000 1.039 176 T CA 1.747 63.852 62.100 0.009 0.000 1.150 176 T CB -0.199 68.672 68.868 0.005 0.000 0.864 176 T HN 0.547 nan 8.240 nan 0.000 0.427 177 K N -0.040 120.371 120.400 0.018 0.000 2.097 177 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 177 K C 2.038 178.635 176.600 -0.005 0.000 1.049 177 K CA 1.106 57.399 56.287 0.009 0.000 0.933 177 K CB -0.303 32.209 32.500 0.021 0.000 0.717 177 K HN 0.252 nan 8.250 nan 0.000 0.442 178 F N 2.378 122.265 119.950 -0.107 0.000 2.113 178 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 178 F C 1.892 177.620 175.800 -0.119 0.000 1.103 178 F CA 1.528 59.429 58.000 -0.164 0.000 1.248 178 F CB 0.027 38.887 39.000 -0.233 0.000 0.999 178 F HN -0.162 nan 8.300 nan 0.000 0.475 179 K N -0.113 120.224 120.400 -0.106 0.000 2.103 179 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 179 K C 2.068 178.602 176.600 -0.110 0.000 1.048 179 K CA 1.955 58.166 56.287 -0.127 0.000 0.930 179 K CB -0.401 32.081 32.500 -0.030 0.000 0.716 179 K HN 0.478 nan 8.250 nan 0.000 0.444 180 Q N 0.417 120.162 119.800 -0.092 0.000 2.119 180 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 180 Q C 2.139 178.080 176.000 -0.100 0.000 0.972 180 Q CA 0.910 56.675 55.803 -0.063 0.000 0.847 180 Q CB -0.058 28.657 28.738 -0.039 0.000 0.903 180 Q HN 0.179 nan 8.270 nan 0.000 0.433 181 L N -0.783 120.325 121.223 -0.191 0.000 2.109 181 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 181 L C 2.017 178.734 176.870 -0.254 0.000 1.086 181 L CA 1.577 56.292 54.840 -0.209 0.000 0.760 181 L CB -0.467 41.436 42.059 -0.261 0.000 0.910 181 L HN 0.138 nan 8.230 nan 0.000 0.437 182 Y N 0.327 120.283 120.300 -0.573 0.000 2.200 182 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 182 Y C 2.662 178.477 175.900 -0.141 0.000 1.137 182 Y CA 1.658 59.491 58.100 -0.444 0.000 1.163 182 Y CB -0.059 38.003 38.460 -0.664 0.000 0.988 182 Y HN 0.126 nan 8.280 nan 0.000 0.518 183 R N -0.429 120.132 120.500 0.102 0.000 2.092 183 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 183 R C 2.612 178.912 176.300 0.001 0.000 1.119 183 R CA 1.573 57.732 56.100 0.097 0.000 0.970 183 R CB -0.472 29.877 30.300 0.081 0.000 0.864 183 R HN 0.459 nan 8.270 nan 0.000 0.440 184 S N 0.530 116.211 115.700 -0.031 0.000 2.383 184 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 184 S C 1.935 176.499 174.600 -0.060 0.000 1.026 184 S CA 0.570 58.746 58.200 -0.039 0.000 0.981 184 S CB -0.095 63.083 63.200 -0.037 0.000 0.818 184 S HN 0.145 nan 8.310 nan 0.000 0.472 185 R N 1.071 121.515 120.500 -0.093 0.000 2.096 185 R HA 0.178 4.518 4.340 -0.000 0.000 0.235 185 R C 2.358 178.569 176.300 -0.149 0.000 1.127 185 R CA 1.416 57.441 56.100 -0.126 0.000 0.968 185 R CB -0.946 29.259 30.300 -0.158 0.000 0.861 185 R HN 0.539 nan 8.270 nan 0.000 0.440 186 M N 0.743 120.255 119.600 -0.148 0.000 2.159 186 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 186 M C 1.267 177.527 176.300 -0.067 0.000 1.063 186 M CA 1.370 56.609 55.300 -0.102 0.000 1.110 186 M CB -0.300 32.282 32.600 -0.031 0.000 1.374 186 M HN 0.021 nan 8.290 nan 0.000 0.411 187 N N 0.059 118.727 118.700 -0.052 0.000 2.512 187 N HA -0.065 4.674 4.740 -0.000 0.000 0.183 187 N C 1.692 177.178 175.510 -0.040 0.000 1.073 187 N CA 1.433 54.459 53.050 -0.040 0.000 0.911 187 N CB -0.299 38.170 38.487 -0.030 0.000 0.964 187 N HN 0.395 nan 8.380 nan 0.000 0.447 188 S N -0.524 115.146 115.700 -0.051 0.000 2.528 188 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 188 S C 0.657 175.229 174.600 -0.046 0.000 0.985 188 S CA -0.348 57.825 58.200 -0.046 0.000 0.914 188 S CB -0.065 63.104 63.200 -0.052 0.000 0.776 188 S HN -0.008 nan 8.310 nan 0.000 0.526 189 L N 3.750 124.941 121.223 -0.054 0.000 2.477 189 L HA 0.254 4.593 4.340 -0.000 0.000 0.272 189 L C 0.027 176.881 176.870 -0.026 0.000 1.157 189 L CA 0.340 55.153 54.840 -0.045 0.000 0.889 189 L CB 0.119 42.149 42.059 -0.048 0.000 1.158 189 L HN 0.256 nan 8.230 nan 0.000 0.473 190 E N 7.201 127.390 120.200 -0.018 0.000 2.217 190 E HA 0.330 4.680 4.350 -0.000 0.000 0.279 190 E C -0.276 176.322 176.600 -0.004 0.000 1.068 190 E CA 0.091 56.485 56.400 -0.011 0.000 0.882 190 E CB 0.700 30.395 29.700 -0.008 0.000 1.039 190 E HN 0.603 nan 8.360 nan 0.000 0.418 191 M N -0.521 119.076 119.600 -0.004 0.000 2.578 191 M HA 0.440 4.920 4.480 -0.000 0.000 0.276 191 M C -0.319 175.980 176.300 -0.001 0.000 1.245 191 M CA -0.990 54.310 55.300 0.001 0.000 0.871 191 M CB 2.046 34.648 32.600 0.003 0.000 1.722 191 M HN 0.191 nan 8.290 nan 0.000 0.473 192 T N -2.313 112.242 114.554 0.002 0.000 2.881 192 T HA 0.546 4.896 4.350 -0.000 0.000 0.278 192 T C -2.300 172.399 174.700 -0.001 0.000 0.982 192 T CA -1.448 60.652 62.100 0.000 0.000 0.989 192 T CB 0.806 69.675 68.868 0.002 0.000 1.058 192 T HN 0.546 nan 8.240 nan 0.000 0.529 193 P HA 0.023 nan 4.420 nan 0.000 0.217 193 P C 1.532 178.830 177.300 -0.003 0.000 1.150 193 P CA 1.266 64.363 63.100 -0.004 0.000 0.832 193 P CB -0.245 31.452 31.700 -0.004 0.000 0.787 194 A N -0.832 121.988 122.820 0.000 0.000 1.929 194 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 194 A C 2.260 179.847 177.584 0.005 0.000 1.176 194 A CA 1.353 53.392 52.037 0.002 0.000 0.628 194 A CB -1.497 17.506 19.000 0.004 0.000 0.816 194 A HN 0.013 nan 8.150 nan 0.000 0.444 195 V N 0.186 120.105 119.914 0.007 0.000 2.427 195 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 195 V C 2.609 178.708 176.094 0.009 0.000 1.051 195 V CA 2.135 64.443 62.300 0.013 0.000 1.048 195 V CB -0.799 31.033 31.823 0.016 0.000 0.666 195 V HN 0.708 nan 8.190 nan 0.000 0.456 196 R N -0.044 120.457 120.500 0.001 0.000 2.115 196 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 196 R C 2.255 178.549 176.300 -0.010 0.000 1.111 196 R CA 1.505 57.601 56.100 -0.007 0.000 0.976 196 R CB -0.159 30.134 30.300 -0.013 0.000 0.870 196 R HN 0.580 nan 8.270 nan 0.000 0.445 197 Q N -0.202 119.593 119.800 -0.007 0.000 2.119 197 Q HA -0.097 4.242 4.340 -0.000 0.000 0.201 197 Q C 2.130 178.127 176.000 -0.005 0.000 0.972 197 Q CA 1.248 57.046 55.803 -0.009 0.000 0.847 197 Q CB 0.023 28.757 28.738 -0.007 0.000 0.903 197 Q HN 0.369 nan 8.270 nan 0.000 0.433 198 R N 0.025 120.526 120.500 0.003 0.000 2.115 198 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 198 R C 2.276 178.582 176.300 0.010 0.000 1.111 198 R CA 0.977 57.083 56.100 0.010 0.000 0.976 198 R CB -0.265 30.047 30.300 0.020 0.000 0.870 198 R HN 0.107 nan 8.270 nan 0.000 0.445 199 V N 1.524 121.443 119.914 0.009 0.000 2.358 199 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 199 V C 2.289 178.376 176.094 -0.011 0.000 1.047 199 V CA 1.619 63.924 62.300 0.009 0.000 1.035 199 V CB -0.334 31.493 31.823 0.007 0.000 0.658 199 V HN 0.249 nan 8.190 nan 0.000 0.452 200 I N 0.072 120.628 120.570 -0.023 0.000 2.202 200 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 200 I C 2.645 178.745 176.117 -0.028 0.000 1.091 200 I CA 1.763 63.041 61.300 -0.037 0.000 1.368 200 I CB -0.354 37.620 38.000 -0.043 0.000 1.058 200 I HN 0.359 nan 8.210 nan 0.000 0.410 201 E N 1.486 121.675 120.200 -0.018 0.000 2.058 201 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 201 E C 1.919 178.515 176.600 -0.007 0.000 0.997 201 E CA 1.668 58.061 56.400 -0.012 0.000 0.801 201 E CB -0.144 29.553 29.700 -0.004 0.000 0.746 201 E HN 0.279 nan 8.360 nan 0.000 0.450 202 E N 0.021 120.214 120.200 -0.011 0.000 2.118 202 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 202 E C 1.826 178.380 176.600 -0.075 0.000 0.992 202 E CA 1.503 57.879 56.400 -0.040 0.000 0.804 202 E CB -0.658 29.017 29.700 -0.042 0.000 0.741 202 E HN 0.359 nan 8.360 nan 0.000 0.458 203 A N 0.644 123.458 122.820 -0.009 0.000 1.933 203 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 203 A C 2.041 179.742 177.584 0.194 0.000 1.175 203 A CA 1.815 53.921 52.037 0.115 0.000 0.628 203 A CB -0.397 18.675 19.000 0.120 0.000 0.814 203 A HN 0.202 nan 8.150 nan 0.000 0.444 204 K N -1.032 119.396 120.400 0.047 0.000 2.057 204 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 204 K C 2.074 178.734 176.600 0.101 0.000 1.050 204 K CA 1.684 57.989 56.287 0.030 0.000 0.935 204 K CB -0.436 32.048 32.500 -0.027 0.000 0.715 204 K HN 0.435 nan 8.250 nan 0.000 0.439 205 T N 1.174 115.758 114.554 0.050 0.000 2.803 205 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 205 T C 1.925 176.633 174.700 0.014 0.000 1.052 205 T CA 1.335 63.453 62.100 0.029 0.000 1.136 205 T CB -0.205 68.680 68.868 0.027 0.000 0.864 205 T HN 0.334 nan 8.240 nan 0.000 0.467 206 A N 0.779 123.619 122.820 0.033 0.000 1.902 206 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 206 A C 1.900 179.422 177.584 -0.104 0.000 1.181 206 A CA 1.226 53.236 52.037 -0.044 0.000 0.623 206 A CB -0.890 18.098 19.000 -0.019 0.000 0.818 206 A HN 0.461 nan 8.150 nan 0.000 0.443 207 F N -0.760 119.142 119.950 -0.081 0.000 2.234 207 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 207 F C 1.991 177.747 175.800 -0.074 0.000 1.087 207 F CA 1.147 59.117 58.000 -0.050 0.000 1.340 207 F CB -0.463 38.535 39.000 -0.004 0.000 1.031 207 F HN 0.260 nan 8.300 nan 0.000 0.500 208 L N -0.053 121.222 121.223 0.087 0.000 2.027 208 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 208 L C 2.058 178.866 176.870 -0.103 0.000 1.074 208 L CA 1.708 56.553 54.840 0.007 0.000 0.745 208 L CB -0.871 41.189 42.059 0.002 0.000 0.898 208 L HN 0.091 nan 8.230 nan 0.000 0.433 209 L N -0.204 120.883 121.223 -0.226 0.000 2.079 209 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 209 L C 2.361 178.991 176.870 -0.401 0.000 1.081 209 L CA 1.253 55.864 54.840 -0.382 0.000 0.752 209 L CB -0.759 40.858 42.059 -0.737 0.000 0.896 209 L HN 0.430 nan 8.230 nan 0.000 0.433 210 N N 0.067 118.528 118.700 -0.399 0.000 2.171 210 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 210 N C 1.974 177.257 175.510 -0.379 0.000 1.021 210 N CA 1.179 53.976 53.050 -0.422 0.000 0.854 210 N CB 0.047 38.384 38.487 -0.249 0.000 0.994 210 N HN 0.317 nan 8.380 nan 0.000 0.426 211 I N 1.754 122.277 120.570 -0.079 0.000 2.179 211 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 211 I C 2.288 178.417 176.117 0.021 0.000 1.088 211 I CA 1.265 62.614 61.300 0.081 0.000 1.357 211 I CB -0.179 37.877 38.000 0.093 0.000 1.051 211 I HN 0.152 nan 8.210 nan 0.000 0.409 212 Q N -0.046 119.721 119.800 -0.055 0.000 2.119 212 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 212 Q C 2.205 178.159 176.000 -0.076 0.000 0.972 212 Q CA 1.231 57.006 55.803 -0.047 0.000 0.847 212 Q CB -0.159 28.543 28.738 -0.061 0.000 0.903 212 Q HN 0.381 nan 8.270 nan 0.000 0.433 213 L N -0.094 121.015 121.223 -0.189 0.000 1.994 213 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 213 L C 1.796 178.579 176.870 -0.146 0.000 1.071 213 L CA 1.804 56.509 54.840 -0.225 0.000 0.745 213 L CB -0.543 41.283 42.059 -0.389 0.000 0.892 213 L HN 0.073 nan 8.230 nan 0.000 0.431 214 F N 0.476 120.438 119.950 0.020 0.000 2.134 214 F HA -0.152 4.375 4.527 0.000 0.000 0.299 214 F C 2.535 178.346 175.800 0.019 0.000 1.097 214 F CA 1.437 59.448 58.000 0.017 0.000 1.264 214 F CB -1.054 37.955 39.000 0.014 0.000 1.001 214 F HN 0.232 nan 8.300 nan 0.000 0.479 215 E N -0.114 120.193 120.200 0.178 0.000 2.077 215 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 215 E C 2.192 178.840 176.600 0.079 0.000 0.989 215 E CA 1.275 57.741 56.400 0.110 0.000 0.800 215 E CB -0.305 29.439 29.700 0.073 0.000 0.746 215 E HN 0.505 nan 8.360 nan 0.000 0.452 216 E N 0.938 121.169 120.200 0.052 0.000 2.106 216 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 216 E C 2.103 178.735 176.600 0.053 0.000 0.984 216 E CA 0.504 56.925 56.400 0.035 0.000 0.806 216 E CB 0.057 29.759 29.700 0.002 0.000 0.750 216 E HN 0.241 nan 8.360 nan 0.000 0.458 217 L N 0.662 121.931 121.223 0.078 0.000 2.362 217 L HA -0.143 4.197 4.340 -0.000 0.000 0.219 217 L C 2.617 179.543 176.870 0.092 0.000 1.134 217 L CA 0.610 55.505 54.840 0.091 0.000 0.807 217 L CB -0.284 41.855 42.059 0.134 0.000 0.927 217 L HN 0.183 nan 8.230 nan 0.000 0.447 218 Q N 0.852 120.710 119.800 0.096 0.000 1.990 218 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 218 Q C 2.018 178.064 176.000 0.077 0.000 0.980 218 Q CA 1.667 57.520 55.803 0.084 0.000 0.832 218 Q CB 0.027 28.815 28.738 0.082 0.000 0.897 218 Q HN 0.414 nan 8.270 nan 0.000 0.427 219 E N -0.219 120.026 120.200 0.075 0.000 2.209 219 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 219 E C 1.918 178.581 176.600 0.106 0.000 0.993 219 E CA 0.945 57.399 56.400 0.089 0.000 0.819 219 E CB -0.084 29.664 29.700 0.080 0.000 0.745 219 E HN 0.375 nan 8.360 nan 0.000 0.477 220 L N 0.311 121.580 121.223 0.077 0.000 1.982 220 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 220 L C 2.461 179.381 176.870 0.083 0.000 1.078 220 L CA 0.860 55.738 54.840 0.064 0.000 0.749 220 L CB -0.565 41.524 42.059 0.049 0.000 0.894 220 L HN 0.114 nan 8.230 nan 0.000 0.436 221 L N -0.174 121.095 121.223 0.076 0.000 2.263 221 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 221 L C 1.054 177.969 176.870 0.075 0.000 1.111 221 L CA 1.311 56.193 54.840 0.070 0.000 0.773 221 L CB -0.896 41.200 42.059 0.062 0.000 0.906 221 L HN 0.483 nan 8.230 nan 0.000 0.439 222 T N -3.855 110.750 114.554 0.086 0.000 3.401 222 T HA 0.275 4.625 4.350 -0.000 0.000 0.341 222 T C -0.395 174.369 174.700 0.107 0.000 1.674 222 T CA -0.729 61.417 62.100 0.077 0.000 1.600 222 T CB 0.271 69.169 68.868 0.051 0.000 0.974 222 T HN 0.142 nan 8.240 nan 0.000 0.672 223 H N 0.000 119.083 119.070 0.022 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 56.060 56.048 0.019 0.000 1.023 223 H CB 0.000 29.774 29.762 0.020 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496