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 3mvu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPYGKAFSL XRAEAEPAWR AYTHHAFVEG LKAGTLPREA FLHYLQQDYV DATA SEQUENCE FLIHFSRAWA LAVVKSETHS EXLAAVGTVN ALVAEEXQLH IGICEASGIS DATA SEQUENCE QEALFATRER AENLAYTRFV LEAGYSGDLL DLLAALAPCV XGYGEIGKRL DATA SEQUENCE TAEATSTLYG DWIDTYGGDD YQAACKAVGT LLDDALERRL GAEFTSSPRW DATA SEQUENCE SRLCQTFHTA TELEVGFWQX GLTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 E N 3.121 123.322 120.200 0.002 0.000 2.916 3 E HA 0.367 4.714 4.350 -0.004 0.000 0.217 3 E C -2.309 174.283 176.600 -0.014 0.000 1.100 3 E CA -1.662 54.748 56.400 0.018 0.000 0.891 3 E CB 1.582 31.310 29.700 0.047 0.000 1.311 3 E HN 0.437 nan 8.360 nan 0.000 0.421 4 P HA -0.055 nan 4.420 nan 0.000 0.241 4 P C -0.064 177.178 177.300 -0.096 0.000 1.191 4 P CA 0.565 63.529 63.100 -0.225 0.000 0.771 4 P CB 0.198 31.640 31.700 -0.431 0.000 0.929 5 Y N 0.278 120.669 120.300 0.151 0.000 2.720 5 Y HA 0.533 5.080 4.550 -0.004 0.000 0.268 5 Y C 1.457 177.457 175.900 0.167 0.000 1.142 5 Y CA -0.639 57.514 58.100 0.089 0.000 1.193 5 Y CB -0.024 38.365 38.460 -0.118 0.000 1.176 5 Y HN 0.027 nan 8.280 nan 0.000 0.542 6 G N 0.376 109.340 108.800 0.274 0.000 2.712 6 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.683 6 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.683 6 G C 0.424 175.469 174.900 0.240 0.000 1.320 6 G CA -0.217 45.019 45.100 0.227 0.000 0.847 6 G HN 0.178 nan 8.290 nan 0.000 0.553 7 K N 0.180 120.700 120.400 0.200 0.000 2.031 7 K HA 0.326 4.644 4.320 -0.004 0.000 0.205 7 K C 2.966 179.711 176.600 0.241 0.000 1.049 7 K CA 2.771 59.170 56.287 0.187 0.000 0.939 7 K CB -0.715 31.894 32.500 0.181 0.000 0.717 7 K HN 1.351 nan 8.250 nan 0.000 0.438 8 A N 0.101 123.098 122.820 0.295 0.000 1.902 8 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 8 A C 2.182 179.934 177.584 0.281 0.000 1.181 8 A CA 1.560 53.803 52.037 0.343 0.000 0.623 8 A CB -0.937 18.167 19.000 0.174 0.000 0.818 8 A HN 0.493 nan 8.150 nan 0.000 0.443 9 F N 1.419 121.451 119.950 0.137 0.000 2.134 9 F HA -0.141 4.383 4.527 -0.004 0.000 0.299 9 F C 2.453 178.237 175.800 -0.027 0.000 1.097 9 F CA 1.814 59.857 58.000 0.071 0.000 1.264 9 F CB -0.509 38.613 39.000 0.204 0.000 1.001 9 F HN 0.184 nan 8.300 nan 0.000 0.479 10 S N 1.088 116.715 115.700 -0.123 0.000 2.368 10 S HA -0.078 4.390 4.470 -0.004 0.000 0.225 10 S C 1.206 175.650 174.600 -0.259 0.000 1.030 10 S CA 0.767 58.818 58.200 -0.247 0.000 0.999 10 S CB -0.506 62.683 63.200 -0.019 0.000 0.844 10 S HN 0.200 nan 8.310 nan 0.000 0.459 14 A N 1.548 124.178 122.820 -0.317 0.000 1.969 14 A HA -0.076 4.242 4.320 -0.004 0.000 0.218 14 A C 1.481 179.028 177.584 -0.060 0.000 1.169 14 A CA 1.342 53.300 52.037 -0.131 0.000 0.635 14 A CB -0.243 18.701 19.000 -0.093 0.000 0.810 14 A HN 0.381 nan 8.150 nan 0.000 0.445 15 E N -0.345 119.801 120.200 -0.090 0.000 2.427 15 E HA 0.066 4.414 4.350 -0.004 0.000 0.196 15 E C 1.620 178.229 176.600 0.015 0.000 1.028 15 E CA 0.832 57.202 56.400 -0.050 0.000 0.864 15 E CB -0.133 29.509 29.700 -0.097 0.000 0.813 15 E HN 0.582 nan 8.360 nan 0.000 0.514 16 A N 0.930 123.822 122.820 0.119 0.000 2.308 16 A HA 0.036 4.354 4.320 -0.004 0.000 0.217 16 A C 0.715 178.570 177.584 0.452 0.000 1.216 16 A CA -0.113 52.173 52.037 0.414 0.000 0.864 16 A CB 0.243 19.654 19.000 0.685 0.000 0.902 16 A HN -0.086 nan 8.150 nan 0.000 0.499 17 E N 0.800 121.168 120.200 0.279 0.000 2.373 17 E HA 0.179 4.527 4.350 -0.004 0.000 0.263 17 E C -1.585 175.141 176.600 0.210 0.000 1.073 17 E CA -1.419 55.143 56.400 0.270 0.000 0.894 17 E CB 0.593 30.405 29.700 0.186 0.000 1.008 17 E HN 0.210 nan 8.360 nan 0.000 0.420 18 P HA 0.112 nan 4.420 nan 0.000 0.255 18 P C 0.740 178.191 177.300 0.253 0.000 1.248 18 P CA 0.250 63.474 63.100 0.207 0.000 0.807 18 P CB 0.365 32.147 31.700 0.136 0.000 1.150 19 A N 0.242 123.246 122.820 0.306 0.000 1.908 19 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 19 A C 2.119 179.899 177.584 0.327 0.000 1.181 19 A CA 1.053 53.242 52.037 0.252 0.000 0.627 19 A CB -1.816 17.265 19.000 0.135 0.000 0.818 19 A HN 0.310 nan 8.150 nan 0.000 0.445 20 W N 0.726 122.194 121.300 0.279 0.000 2.335 20 W HA -0.217 4.440 4.660 -0.004 0.000 0.311 20 W C 2.405 179.124 176.519 0.334 0.000 1.213 20 W CA 2.142 59.703 57.345 0.359 0.000 1.274 20 W CB -0.306 29.362 29.460 0.347 0.000 1.148 20 W HN 0.402 nan 8.180 nan 0.000 0.498 21 R N 0.528 121.236 120.500 0.347 0.000 2.081 21 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 21 R C 2.444 178.852 176.300 0.179 0.000 1.131 21 R CA 1.847 58.080 56.100 0.223 0.000 0.960 21 R CB -0.680 29.706 30.300 0.144 0.000 0.856 21 R HN 0.102 nan 8.270 nan 0.000 0.436 22 A N 0.067 122.998 122.820 0.184 0.000 1.972 22 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 22 A C 1.891 179.659 177.584 0.306 0.000 1.169 22 A CA 1.249 53.401 52.037 0.192 0.000 0.635 22 A CB -0.683 18.418 19.000 0.169 0.000 0.810 22 A HN 0.604 nan 8.150 nan 0.000 0.446 23 Y N 1.697 122.049 120.300 0.085 0.000 2.130 23 Y HA -0.132 4.416 4.550 -0.004 0.000 0.287 23 Y C 2.733 178.700 175.900 0.112 0.000 1.124 23 Y CA 2.251 60.400 58.100 0.081 0.000 1.118 23 Y CB -1.109 37.223 38.460 -0.214 0.000 0.994 23 Y HN 0.363 nan 8.280 nan 0.000 0.497 24 T N -2.360 111.974 114.554 -0.366 0.000 3.055 24 T HA -0.061 4.287 4.350 -0.004 0.000 0.265 24 T C 0.985 175.509 174.700 -0.292 0.000 1.111 24 T CA 1.373 63.196 62.100 -0.462 0.000 1.118 24 T CB -0.506 68.078 68.868 -0.472 0.000 0.909 24 T HN 0.571 nan 8.240 nan 0.000 0.501 25 H N 0.107 119.122 119.070 -0.091 0.000 2.510 25 H HA 0.220 4.774 4.556 -0.004 0.000 0.266 25 H C 0.107 175.392 175.328 -0.072 0.000 1.146 25 H CA -0.597 55.407 56.048 -0.073 0.000 0.993 25 H CB 0.047 29.790 29.762 -0.031 0.000 1.727 25 H HN 0.442 nan 8.280 nan 0.000 0.590 26 H N 0.643 119.658 119.070 -0.091 0.000 2.929 26 H HA 0.026 4.580 4.556 -0.004 0.000 0.358 26 H C 1.037 176.245 175.328 -0.200 0.000 1.111 26 H CA 0.764 56.744 56.048 -0.114 0.000 1.409 26 H CB 1.249 30.918 29.762 -0.156 0.000 1.373 26 H HN 0.381 nan 8.280 nan 0.000 0.610 27 A N 5.041 127.645 122.820 -0.360 0.000 1.948 27 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 27 A C 2.271 179.798 177.584 -0.094 0.000 1.177 27 A CA 1.584 53.511 52.037 -0.184 0.000 0.636 27 A CB -0.871 18.012 19.000 -0.195 0.000 0.815 27 A HN 0.759 nan 8.150 nan 0.000 0.449 28 F N 0.481 120.389 119.950 -0.070 0.000 2.134 28 F HA -0.162 4.363 4.527 -0.003 0.000 0.299 28 F C 2.295 177.638 175.800 -0.761 0.000 1.097 28 F CA 1.942 59.676 58.000 -0.444 0.000 1.264 28 F CB -0.208 38.432 39.000 -0.600 0.000 1.001 28 F HN 0.041 nan 8.300 nan 0.000 0.479 29 V N 0.205 119.736 119.914 -0.638 0.000 2.343 29 V HA -0.240 3.878 4.120 -0.004 0.000 0.247 29 V C 2.347 178.165 176.094 -0.460 0.000 1.051 29 V CA 1.968 63.856 62.300 -0.687 0.000 1.036 29 V CB -0.616 30.821 31.823 -0.644 0.000 0.654 29 V HN 0.264 nan 8.190 nan 0.000 0.451 30 E N 0.687 120.686 120.200 -0.335 0.000 2.110 30 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 30 E C 2.359 178.802 176.600 -0.261 0.000 0.988 30 E CA 1.389 57.644 56.400 -0.242 0.000 0.804 30 E CB -0.690 28.911 29.700 -0.166 0.000 0.745 30 E HN 0.617 nan 8.360 nan 0.000 0.458 31 G N 1.333 109.925 108.800 -0.346 0.000 2.418 31 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 31 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 31 G C 1.764 176.416 174.900 -0.413 0.000 1.158 31 G CA 0.547 45.420 45.100 -0.377 0.000 0.771 31 G HN 0.174 nan 8.290 nan 0.000 0.545 32 L N 0.101 120.960 121.223 -0.606 0.000 2.046 32 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 32 L C 2.812 179.557 176.870 -0.209 0.000 1.077 32 L CA 1.662 56.162 54.840 -0.567 0.000 0.747 32 L CB -0.340 41.237 42.059 -0.804 0.000 0.896 32 L HN 0.219 nan 8.230 nan 0.000 0.432 33 K N 0.423 120.694 120.400 -0.215 0.000 2.026 33 K HA -0.173 4.145 4.320 -0.004 0.000 0.208 33 K C 1.857 178.414 176.600 -0.071 0.000 1.048 33 K CA 1.567 57.787 56.287 -0.112 0.000 0.929 33 K CB -0.082 32.344 32.500 -0.123 0.000 0.713 33 K HN 0.283 nan 8.250 nan 0.000 0.439 34 A N -0.077 122.689 122.820 -0.089 0.000 2.251 34 A HA 0.221 4.539 4.320 -0.004 0.000 0.209 34 A C 1.195 178.744 177.584 -0.057 0.000 1.187 34 A CA 0.718 52.713 52.037 -0.069 0.000 0.823 34 A CB -0.232 18.721 19.000 -0.078 0.000 0.846 34 A HN 0.568 nan 8.150 nan 0.000 0.486 35 G N -0.294 108.491 108.800 -0.024 0.000 2.225 35 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.267 35 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.267 35 G C 0.830 175.722 174.900 -0.012 0.000 1.024 35 G CA 1.513 46.610 45.100 -0.006 0.000 0.784 35 G HN 1.247 nan 8.290 nan 0.000 0.507 36 T N -2.750 111.782 114.554 -0.036 0.000 3.022 36 T HA 0.458 4.806 4.350 -0.004 0.000 0.250 36 T C 1.154 175.805 174.700 -0.081 0.000 1.060 36 T CA 0.425 62.488 62.100 -0.062 0.000 1.013 36 T CB 0.503 69.320 68.868 -0.084 0.000 0.982 36 T HN 0.867 nan 8.240 nan 0.000 0.508 37 L N 3.865 125.007 121.223 -0.135 0.000 2.540 37 L HA 0.322 4.660 4.340 -0.004 0.000 0.276 37 L C -2.527 174.296 176.870 -0.077 0.000 1.212 37 L CA -1.590 53.087 54.840 -0.271 0.000 0.893 37 L CB 0.046 41.686 42.059 -0.699 0.000 1.138 37 L HN -0.036 nan 8.230 nan 0.000 0.491 38 P HA 0.133 nan 4.420 nan 0.000 0.271 38 P C 0.017 177.379 177.300 0.103 0.000 1.218 38 P CA -0.243 62.868 63.100 0.018 0.000 0.780 38 P CB 0.587 32.291 31.700 0.008 0.000 0.901 39 R N 1.652 122.234 120.500 0.136 0.000 2.105 39 R HA -0.193 4.144 4.340 -0.004 0.000 0.239 39 R C 2.119 178.559 176.300 0.232 0.000 1.135 39 R CA 1.890 58.123 56.100 0.222 0.000 0.967 39 R CB -0.350 30.040 30.300 0.149 0.000 0.861 39 R HN 0.478 nan 8.270 nan 0.000 0.442 40 E N -0.177 120.114 120.200 0.152 0.000 2.085 40 E HA -0.194 4.154 4.350 -0.004 0.000 0.194 40 E C 1.738 178.459 176.600 0.203 0.000 0.994 40 E CA 1.187 57.675 56.400 0.146 0.000 0.801 40 E CB -0.327 29.424 29.700 0.085 0.000 0.743 40 E HN 0.616 nan 8.360 nan 0.000 0.453 41 A N -0.509 122.428 122.820 0.196 0.000 1.898 41 A HA 0.014 4.332 4.320 -0.004 0.000 0.216 41 A C 2.093 179.911 177.584 0.391 0.000 1.181 41 A CA 1.538 53.739 52.037 0.273 0.000 0.620 41 A CB -0.891 18.191 19.000 0.137 0.000 0.819 41 A HN 0.580 nan 8.150 nan 0.000 0.442 42 F N 0.712 120.746 119.950 0.140 0.000 2.102 42 F HA -0.131 4.395 4.527 -0.003 0.000 0.298 42 F C 1.953 177.967 175.800 0.358 0.000 1.105 42 F CA 1.592 59.720 58.000 0.213 0.000 1.239 42 F CB -0.278 38.784 39.000 0.104 0.000 0.991 42 F HN 0.127 nan 8.300 nan 0.000 0.474 43 L N -0.662 120.722 121.223 0.269 0.000 2.046 43 L HA -0.241 4.096 4.340 -0.004 0.000 0.208 43 L C 2.559 179.514 176.870 0.142 0.000 1.077 43 L CA 1.752 56.676 54.840 0.140 0.000 0.747 43 L CB -1.152 41.011 42.059 0.174 0.000 0.896 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 H N -0.338 118.805 119.070 0.122 0.000 2.319 44 H HA -0.309 4.245 4.556 -0.004 0.000 0.299 44 H C 2.188 177.586 175.328 0.118 0.000 1.092 44 H CA 2.240 58.353 56.048 0.108 0.000 1.302 44 H CB -0.490 29.342 29.762 0.116 0.000 1.373 44 H HN 0.362 nan 8.280 nan 0.000 0.497 45 Y N 0.557 120.783 120.300 -0.125 0.000 2.181 45 Y HA -0.182 4.365 4.550 -0.004 0.000 0.288 45 Y C 2.209 178.075 175.900 -0.056 0.000 1.146 45 Y CA 1.789 59.789 58.100 -0.167 0.000 1.164 45 Y CB -0.459 38.060 38.460 0.098 0.000 0.982 45 Y HN 0.269 nan 8.280 nan 0.000 0.515 46 L N 0.150 121.236 121.223 -0.228 0.000 2.017 46 L HA -0.272 4.066 4.340 -0.004 0.000 0.208 46 L C 2.724 179.625 176.870 0.052 0.000 1.073 46 L CA 2.029 56.757 54.840 -0.187 0.000 0.745 46 L CB -0.689 41.236 42.059 -0.223 0.000 0.894 46 L HN 0.331 nan 8.230 nan 0.000 0.432 47 Q N -0.667 119.153 119.800 0.034 0.000 2.050 47 Q HA -0.237 4.101 4.340 -0.004 0.000 0.202 47 Q C 2.347 178.436 176.000 0.148 0.000 0.980 47 Q CA 1.456 57.334 55.803 0.126 0.000 0.840 47 Q CB 0.128 28.923 28.738 0.095 0.000 0.898 47 Q HN 0.412 nan 8.270 nan 0.000 0.424 48 Q N 0.307 120.100 119.800 -0.010 0.000 2.119 48 Q HA -0.167 4.171 4.340 -0.004 0.000 0.201 48 Q C 1.554 177.617 176.000 0.104 0.000 0.972 48 Q CA 1.475 57.275 55.803 -0.004 0.000 0.847 48 Q CB -0.241 28.347 28.738 -0.250 0.000 0.903 48 Q HN 0.436 nan 8.270 nan 0.000 0.433 49 D N -0.379 120.005 120.400 -0.026 0.000 2.219 49 D HA -0.162 4.476 4.640 -0.004 0.000 0.205 49 D C 1.685 177.902 176.300 -0.138 0.000 0.970 49 D CA 0.524 54.457 54.000 -0.113 0.000 0.851 49 D CB -0.075 40.468 40.800 -0.429 0.000 0.943 49 D HN 0.276 nan 8.370 nan 0.000 0.488 50 Y N 0.245 120.464 120.300 -0.136 0.000 2.181 50 Y HA -0.173 4.375 4.550 -0.004 0.000 0.288 50 Y C 1.940 177.808 175.900 -0.052 0.000 1.146 50 Y CA 1.336 59.347 58.100 -0.148 0.000 1.164 50 Y CB -0.474 38.083 38.460 0.162 0.000 0.982 50 Y HN -0.104 nan 8.280 nan 0.000 0.515 51 V N 0.297 120.123 119.914 -0.145 0.000 2.358 51 V HA -0.261 3.856 4.120 -0.004 0.000 0.246 51 V C 2.221 178.240 176.094 -0.126 0.000 1.047 51 V CA 1.978 64.150 62.300 -0.213 0.000 1.035 51 V CB -1.143 30.717 31.823 0.063 0.000 0.658 51 V HN 0.539 nan 8.190 nan 0.000 0.452 52 F N 0.521 120.400 119.950 -0.119 0.000 2.126 52 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 52 F C 2.060 177.743 175.800 -0.196 0.000 1.096 52 F CA 1.735 59.657 58.000 -0.131 0.000 1.255 52 F CB -0.227 38.616 39.000 -0.263 0.000 0.997 52 F HN 0.026 nan 8.300 nan 0.000 0.479 53 L N -0.229 120.925 121.223 -0.115 0.000 2.131 53 L HA -0.251 4.087 4.340 -0.004 0.000 0.210 53 L C 2.404 179.135 176.870 -0.231 0.000 1.092 53 L CA 0.433 55.185 54.840 -0.147 0.000 0.759 53 L CB -0.674 41.282 42.059 -0.172 0.000 0.903 53 L HN 0.202 nan 8.230 nan 0.000 0.435 54 I N -0.415 119.911 120.570 -0.407 0.000 2.127 54 I HA -0.314 3.853 4.170 -0.004 0.000 0.241 54 I C 2.643 178.499 176.117 -0.434 0.000 1.075 54 I CA 1.781 62.792 61.300 -0.482 0.000 1.334 54 I CB -1.494 36.079 38.000 -0.712 0.000 1.040 54 I HN 0.351 nan 8.210 nan 0.000 0.405 55 H N -1.178 117.728 119.070 -0.274 0.000 2.428 55 H HA -0.091 4.463 4.556 -0.004 0.000 0.296 55 H C 2.118 177.267 175.328 -0.298 0.000 1.062 55 H CA 0.989 56.875 56.048 -0.271 0.000 1.350 55 H CB -0.438 29.154 29.762 -0.284 0.000 1.403 55 H HN 0.217 nan 8.280 nan 0.000 0.533 56 F N 1.855 121.522 119.950 -0.471 0.000 2.186 56 F HA -0.165 4.359 4.527 -0.003 0.000 0.299 56 F C 2.470 178.196 175.800 -0.123 0.000 1.090 56 F CA 0.869 58.614 58.000 -0.424 0.000 1.307 56 F CB -0.071 38.589 39.000 -0.567 0.000 1.019 56 F HN -0.065 nan 8.300 nan 0.000 0.489 57 S N 0.384 116.060 115.700 -0.040 0.000 2.368 57 S HA -0.190 4.278 4.470 -0.004 0.000 0.225 57 S C 2.020 176.565 174.600 -0.091 0.000 1.030 57 S CA 1.273 59.449 58.200 -0.040 0.000 0.999 57 S CB -0.335 62.828 63.200 -0.061 0.000 0.844 57 S HN 0.382 nan 8.310 nan 0.000 0.459 58 R N 1.205 121.623 120.500 -0.136 0.000 2.105 58 R HA -0.037 4.301 4.340 -0.004 0.000 0.239 58 R C 2.561 178.730 176.300 -0.218 0.000 1.135 58 R CA 1.281 57.296 56.100 -0.142 0.000 0.967 58 R CB -0.537 29.702 30.300 -0.102 0.000 0.861 58 R HN 0.422 nan 8.270 nan 0.000 0.442 59 A N 0.270 122.904 122.820 -0.310 0.000 1.930 59 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 59 A C 1.742 178.994 177.584 -0.554 0.000 1.175 59 A CA 0.943 52.696 52.037 -0.473 0.000 0.627 59 A CB -0.752 17.889 19.000 -0.598 0.000 0.815 59 A HN 0.439 nan 8.150 nan 0.000 0.443 60 W N -0.317 120.716 121.300 -0.446 0.000 2.402 60 W HA 0.017 4.675 4.660 -0.003 0.000 0.286 60 W C 2.690 179.063 176.519 -0.243 0.000 1.221 60 W CA 1.206 58.339 57.345 -0.352 0.000 1.257 60 W CB 0.006 29.256 29.460 -0.350 0.000 1.120 60 W HN 0.394 nan 8.180 nan 0.000 0.551 61 A N -0.295 122.506 122.820 -0.031 0.000 1.930 61 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 61 A C 1.860 179.366 177.584 -0.130 0.000 1.175 61 A CA 1.435 53.436 52.037 -0.059 0.000 0.627 61 A CB -0.962 17.996 19.000 -0.071 0.000 0.815 61 A HN 0.248 nan 8.150 nan 0.000 0.443 62 L N -0.158 120.925 121.223 -0.232 0.000 2.079 62 L HA -0.122 4.216 4.340 -0.004 0.000 0.210 62 L C 2.673 179.382 176.870 -0.267 0.000 1.081 62 L CA 1.985 56.638 54.840 -0.311 0.000 0.752 62 L CB -0.694 41.075 42.059 -0.485 0.000 0.896 62 L HN 0.367 nan 8.230 nan 0.000 0.433 63 A N -1.362 121.290 122.820 -0.280 0.000 1.933 63 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 63 A C 2.252 179.778 177.584 -0.097 0.000 1.175 63 A CA 1.888 53.786 52.037 -0.232 0.000 0.628 63 A CB -1.015 17.781 19.000 -0.340 0.000 0.814 63 A HN 0.295 nan 8.150 nan 0.000 0.444 64 V N -0.171 119.716 119.914 -0.046 0.000 2.287 64 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 64 V C 2.558 178.627 176.094 -0.041 0.000 1.053 64 V CA 2.124 64.413 62.300 -0.019 0.000 1.027 64 V CB -1.032 30.788 31.823 -0.004 0.000 0.646 64 V HN 0.386 nan 8.190 nan 0.000 0.447 65 V N -0.230 119.641 119.914 -0.072 0.000 2.392 65 V HA -0.209 3.909 4.120 -0.004 0.000 0.249 65 V C 2.302 178.356 176.094 -0.067 0.000 1.059 65 V CA 1.697 63.956 62.300 -0.069 0.000 1.051 65 V CB -0.733 31.034 31.823 -0.093 0.000 0.658 65 V HN 0.500 nan 8.190 nan 0.000 0.455 66 K N 0.172 120.516 120.400 -0.093 0.000 2.444 66 K HA 0.188 4.505 4.320 -0.004 0.000 0.193 66 K C 0.896 177.462 176.600 -0.058 0.000 1.024 66 K CA 0.072 56.308 56.287 -0.086 0.000 1.077 66 K CB 0.032 32.456 32.500 -0.127 0.000 0.833 66 K HN 0.427 nan 8.250 nan 0.000 0.517 67 S N 1.446 117.121 115.700 -0.041 0.000 2.576 67 S HA 0.091 4.559 4.470 -0.004 0.000 0.276 67 S C 1.060 175.657 174.600 -0.006 0.000 1.339 67 S CA -0.183 58.007 58.200 -0.017 0.000 1.039 67 S CB 1.149 64.350 63.200 0.002 0.000 0.902 67 S HN 0.203 nan 8.310 nan 0.000 0.516 68 E N 0.336 120.536 120.200 0.001 0.000 2.372 68 E HA 0.046 4.394 4.350 -0.004 0.000 0.201 68 E C 0.522 177.135 176.600 0.022 0.000 0.938 68 E CA 0.282 56.686 56.400 0.007 0.000 0.944 68 E CB 0.514 30.216 29.700 0.003 0.000 0.937 68 E HN 0.746 nan 8.360 nan 0.000 0.495 69 T N -3.142 111.431 114.554 0.032 0.000 2.932 69 T HA 0.194 4.542 4.350 -0.004 0.000 0.289 69 T C 0.673 175.430 174.700 0.095 0.000 1.039 69 T CA -0.765 61.367 62.100 0.054 0.000 1.024 69 T CB 1.928 70.819 68.868 0.039 0.000 1.090 69 T HN 0.043 nan 8.240 nan 0.000 0.496 70 H N 0.709 119.777 119.070 -0.002 0.000 2.387 70 H HA -0.097 4.457 4.556 -0.004 0.000 0.299 70 H C 2.161 177.488 175.328 -0.001 0.000 1.090 70 H CA 1.574 57.620 56.048 -0.003 0.000 1.332 70 H CB 0.141 29.901 29.762 -0.003 0.000 1.386 70 H HN 0.684 nan 8.280 nan 0.000 0.516 71 S N -0.086 115.594 115.700 -0.033 0.000 2.356 71 S HA -0.114 4.353 4.470 -0.004 0.000 0.223 71 S C 0.812 175.377 174.600 -0.059 0.000 1.032 71 S CA 0.685 58.831 58.200 -0.091 0.000 1.005 71 S CB -0.107 63.073 63.200 -0.034 0.000 0.867 71 S HN 0.506 nan 8.310 nan 0.000 0.449 75 A N 0.616 123.398 122.820 -0.063 0.000 1.877 75 A HA -0.019 4.299 4.320 -0.004 0.000 0.216 75 A C 2.266 179.828 177.584 -0.037 0.000 1.186 75 A CA 2.220 54.226 52.037 -0.051 0.000 0.620 75 A CB -0.568 18.424 19.000 -0.015 0.000 0.822 75 A HN 0.414 nan 8.150 nan 0.000 0.443 76 A N -0.656 122.199 122.820 0.058 0.000 1.902 76 A HA 0.017 4.335 4.320 -0.004 0.000 0.217 76 A C 2.234 179.842 177.584 0.041 0.000 1.181 76 A CA 1.726 53.862 52.037 0.165 0.000 0.623 76 A CB -0.932 18.195 19.000 0.212 0.000 0.818 76 A HN 0.373 nan 8.150 nan 0.000 0.443 77 V N 0.031 119.945 119.914 0.001 0.000 2.343 77 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 77 V C 2.841 178.893 176.094 -0.070 0.000 1.051 77 V CA 1.979 64.264 62.300 -0.024 0.000 1.036 77 V CB -1.487 30.326 31.823 -0.016 0.000 0.654 77 V HN 0.621 nan 8.190 nan 0.000 0.451 78 G N -0.215 108.528 108.800 -0.096 0.000 2.476 78 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.218 78 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.218 78 G C 1.680 176.460 174.900 -0.199 0.000 1.164 78 G CA 1.801 46.823 45.100 -0.131 0.000 0.768 78 G HN 0.494 nan 8.290 nan 0.000 0.560 79 T N 0.745 115.111 114.554 -0.314 0.000 2.777 79 T HA -0.077 4.271 4.350 -0.004 0.000 0.266 79 T C 2.526 176.996 174.700 -0.382 0.000 1.040 79 T CA 1.095 62.873 62.100 -0.537 0.000 1.141 79 T CB -0.287 67.861 68.868 -1.200 0.000 0.868 79 T HN 0.070 nan 8.240 nan 0.000 0.444 80 V N 2.791 122.582 119.914 -0.204 0.000 2.332 80 V HA -0.215 3.902 4.120 -0.004 0.000 0.248 80 V C 2.449 178.490 176.094 -0.088 0.000 1.055 80 V CA 1.531 63.776 62.300 -0.092 0.000 1.038 80 V CB -0.621 31.188 31.823 -0.024 0.000 0.651 80 V HN 0.488 nan 8.190 nan 0.000 0.450 81 N N 0.705 119.351 118.700 -0.090 0.000 2.106 81 N HA -0.096 4.642 4.740 -0.004 0.000 0.188 81 N C 1.944 177.412 175.510 -0.069 0.000 1.029 81 N CA 1.617 54.627 53.050 -0.066 0.000 0.848 81 N CB -0.555 37.896 38.487 -0.060 0.000 1.007 81 N HN 0.476 nan 8.380 nan 0.000 0.423 82 A N 0.728 123.486 122.820 -0.105 0.000 2.084 82 A HA -0.098 4.220 4.320 -0.004 0.000 0.221 82 A C 2.175 179.727 177.584 -0.054 0.000 1.161 82 A CA 1.138 53.120 52.037 -0.093 0.000 0.653 82 A CB -0.430 18.477 19.000 -0.154 0.000 0.802 82 A HN 0.245 nan 8.150 nan 0.000 0.457 83 L N -2.493 118.694 121.223 -0.061 0.000 2.467 83 L HA 0.089 4.426 4.340 -0.004 0.000 0.213 83 L C 1.971 178.840 176.870 -0.001 0.000 1.053 83 L CA 0.284 55.117 54.840 -0.012 0.000 0.847 83 L CB 0.246 42.301 42.059 -0.006 0.000 1.075 83 L HN 0.151 nan 8.230 nan 0.000 0.479 84 V N -0.769 119.135 119.914 -0.017 0.000 3.379 84 V HA 0.225 4.343 4.120 -0.004 0.000 0.249 84 V C 1.477 177.572 176.094 0.001 0.000 1.184 84 V CA 0.973 63.266 62.300 -0.012 0.000 1.106 84 V CB 0.705 32.512 31.823 -0.027 0.000 0.826 84 V HN 0.293 nan 8.190 nan 0.000 0.465 85 A N -0.547 122.270 122.820 -0.005 0.000 2.630 85 A HA 0.700 5.018 4.320 -0.004 0.000 0.290 85 A C 0.893 178.481 177.584 0.007 0.000 1.267 85 A CA 0.975 53.014 52.037 0.003 0.000 0.950 85 A CB -0.189 18.807 19.000 -0.006 0.000 1.144 85 A HN 0.502 nan 8.150 nan 0.000 0.527 86 E N -0.379 119.830 120.200 0.016 0.000 3.541 86 E HA 0.217 4.565 4.350 -0.004 0.000 0.275 86 E C 0.486 177.112 176.600 0.043 0.000 1.217 86 E CA 0.309 56.722 56.400 0.021 0.000 1.883 86 E CB -0.293 29.409 29.700 0.004 0.000 1.954 86 E HN 0.516 nan 8.360 nan 0.000 0.889 90 L N 0.703 121.994 121.223 0.113 0.000 2.056 90 L HA -0.163 4.175 4.340 -0.004 0.000 0.207 90 L C 2.306 179.252 176.870 0.126 0.000 1.078 90 L CA 2.055 56.953 54.840 0.096 0.000 0.749 90 L CB -0.342 41.760 42.059 0.072 0.000 0.901 90 L HN 0.340 nan 8.230 nan 0.000 0.433 91 H N 0.158 119.282 119.070 0.090 0.000 2.352 91 H HA -0.258 4.296 4.556 -0.003 0.000 0.299 91 H C 2.159 177.545 175.328 0.098 0.000 1.097 91 H CA 2.205 58.322 56.048 0.115 0.000 1.311 91 H CB -0.005 29.847 29.762 0.150 0.000 1.377 91 H HN 0.330 nan 8.280 nan 0.000 0.504 92 I N -0.225 120.466 120.570 0.201 0.000 2.208 92 I HA -0.175 3.993 4.170 -0.004 0.000 0.245 92 I C 2.416 178.524 176.117 -0.015 0.000 1.097 92 I CA 1.712 63.051 61.300 0.066 0.000 1.363 92 I CB -0.545 37.514 38.000 0.098 0.000 1.051 92 I HN 0.430 nan 8.210 nan 0.000 0.413 93 G N 0.942 109.753 108.800 0.018 0.000 2.418 93 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.217 93 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.217 93 G C 1.822 176.716 174.900 -0.010 0.000 1.158 93 G CA 1.387 46.490 45.100 0.005 0.000 0.771 93 G HN 0.513 nan 8.290 nan 0.000 0.545 94 I N 0.529 121.084 120.570 -0.025 0.000 2.202 94 I HA -0.097 4.070 4.170 -0.004 0.000 0.242 94 I C 2.976 179.064 176.117 -0.047 0.000 1.091 94 I CA 2.113 63.403 61.300 -0.017 0.000 1.368 94 I CB -1.522 36.474 38.000 -0.008 0.000 1.058 94 I HN 0.377 nan 8.210 nan 0.000 0.410 95 C N -0.495 118.715 119.300 -0.149 0.000 2.413 95 C HA -0.196 4.262 4.460 -0.004 0.000 0.276 95 C C 2.774 177.725 174.990 -0.065 0.000 1.236 95 C CA 1.631 60.577 59.018 -0.121 0.000 1.735 95 C CB -1.224 26.418 27.740 -0.164 0.000 2.031 95 C HN 0.781 nan 8.230 nan 0.000 0.474 96 E N 0.641 120.800 120.200 -0.068 0.000 2.077 96 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 96 E C 2.252 178.839 176.600 -0.022 0.000 0.989 96 E CA 1.199 57.566 56.400 -0.054 0.000 0.800 96 E CB -0.175 29.492 29.700 -0.055 0.000 0.746 96 E HN 0.615 nan 8.360 nan 0.000 0.452 97 A N 0.264 123.081 122.820 -0.005 0.000 2.019 97 A HA -0.101 4.217 4.320 -0.004 0.000 0.219 97 A C 2.114 179.716 177.584 0.030 0.000 1.164 97 A CA 1.491 53.537 52.037 0.015 0.000 0.644 97 A CB -0.121 18.895 19.000 0.028 0.000 0.805 97 A HN 0.198 nan 8.150 nan 0.000 0.449 98 S N -1.578 114.147 115.700 0.041 0.000 2.631 98 S HA 0.383 4.850 4.470 -0.004 0.000 0.217 98 S C 1.376 176.001 174.600 0.042 0.000 0.958 98 S CA 0.758 58.998 58.200 0.067 0.000 0.920 98 S CB 0.157 63.427 63.200 0.117 0.000 0.776 98 S HN 1.502 nan 8.310 nan 0.000 0.517 99 G N 0.610 109.418 108.800 0.013 0.000 2.238 99 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.217 99 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.217 99 G C 0.305 175.195 174.900 -0.017 0.000 0.996 99 G CA -0.311 44.790 45.100 0.002 0.000 0.632 99 G HN 0.836 nan 8.290 nan 0.000 0.503 100 I N 2.100 122.653 120.570 -0.027 0.000 2.505 100 I HA 0.771 4.939 4.170 -0.004 0.000 0.287 100 I C 1.211 177.268 176.117 -0.099 0.000 1.104 100 I CA 0.363 61.632 61.300 -0.053 0.000 1.387 100 I CB 0.149 38.117 38.000 -0.055 0.000 1.404 100 I HN 1.387 nan 8.210 nan 0.000 0.528 101 S N 4.171 119.809 115.700 -0.103 0.000 2.560 101 S HA 0.284 4.752 4.470 -0.004 0.000 0.276 101 S C 1.510 175.953 174.600 -0.261 0.000 1.350 101 S CA 1.121 59.232 58.200 -0.148 0.000 1.024 101 S CB 0.738 63.868 63.200 -0.118 0.000 0.864 101 S HN 1.759 nan 8.310 nan 0.000 0.536 102 Q N 1.703 121.296 119.800 -0.346 0.000 2.187 102 Q HA 0.079 4.417 4.340 -0.004 0.000 0.199 102 Q C 2.445 177.888 176.000 -0.929 0.000 0.957 102 Q CA 1.873 57.272 55.803 -0.673 0.000 0.857 102 Q CB -1.926 26.465 28.738 -0.577 0.000 0.929 102 Q HN 1.119 nan 8.270 nan 0.000 0.453 103 E N 0.525 120.446 120.200 -0.466 0.000 2.072 103 E HA 0.217 4.565 4.350 -0.004 0.000 0.190 103 E C 2.449 178.968 176.600 -0.135 0.000 0.982 103 E CA 1.732 57.982 56.400 -0.250 0.000 0.803 103 E CB -0.926 28.717 29.700 -0.096 0.000 0.755 103 E HN 0.997 nan 8.360 nan 0.000 0.453 104 A N 0.153 122.895 122.820 -0.130 0.000 1.933 104 A HA 0.065 4.383 4.320 -0.004 0.000 0.218 104 A C 2.435 179.995 177.584 -0.040 0.000 1.175 104 A CA 1.689 53.693 52.037 -0.056 0.000 0.628 104 A CB -0.463 18.506 19.000 -0.052 0.000 0.814 104 A HN 0.486 nan 8.150 nan 0.000 0.444 105 L N -1.256 119.875 121.223 -0.153 0.000 2.042 105 L HA -0.106 4.231 4.340 -0.004 0.000 0.210 105 L C 2.109 179.062 176.870 0.137 0.000 1.076 105 L CA 1.862 56.614 54.840 -0.147 0.000 0.749 105 L CB -0.746 41.039 42.059 -0.458 0.000 0.893 105 L HN 0.382 nan 8.230 nan 0.000 0.432 106 F N -0.256 119.691 119.950 -0.006 0.000 2.234 106 F HA 0.057 4.582 4.527 -0.003 0.000 0.299 106 F C 2.348 178.215 175.800 0.112 0.000 1.087 106 F CA 0.454 58.518 58.000 0.107 0.000 1.340 106 F CB -1.609 37.432 39.000 0.068 0.000 1.031 106 F HN 0.183 nan 8.300 nan 0.000 0.500 107 A N -0.475 122.492 122.820 0.244 0.000 2.359 107 A HA 0.129 4.446 4.320 -0.004 0.000 0.240 107 A C 0.774 178.447 177.584 0.148 0.000 1.306 107 A CA 0.020 52.154 52.037 0.162 0.000 0.898 107 A CB -1.268 17.796 19.000 0.107 0.000 0.956 107 A HN 0.078 nan 8.150 nan 0.000 0.497 108 T N 1.417 116.087 114.554 0.193 0.000 2.817 108 T HA 0.102 4.449 4.350 -0.004 0.000 0.295 108 T C 0.463 175.253 174.700 0.150 0.000 0.958 108 T CA 0.047 62.252 62.100 0.175 0.000 1.157 108 T CB 0.146 69.156 68.868 0.236 0.000 0.898 108 T HN 0.502 nan 8.240 nan 0.000 0.536 109 R N 3.304 123.876 120.500 0.119 0.000 2.351 109 R HA 0.058 4.396 4.340 -0.004 0.000 0.318 109 R C 0.305 176.667 176.300 0.104 0.000 1.055 109 R CA -0.214 55.946 56.100 0.100 0.000 0.968 109 R CB 0.365 30.713 30.300 0.081 0.000 0.974 109 R HN 0.670 nan 8.270 nan 0.000 0.439 110 E N 4.335 124.595 120.200 0.100 0.000 2.299 110 E HA -0.011 4.337 4.350 -0.004 0.000 0.272 110 E C -0.305 176.338 176.600 0.072 0.000 1.043 110 E CA -0.399 56.059 56.400 0.097 0.000 0.895 110 E CB 0.567 30.327 29.700 0.100 0.000 1.011 110 E HN 0.335 nan 8.360 nan 0.000 0.432 111 R N 2.380 122.916 120.500 0.060 0.000 2.694 111 R HA 0.042 4.380 4.340 -0.004 0.000 0.268 111 R C 0.844 177.165 176.300 0.036 0.000 1.061 111 R CA 0.536 56.660 56.100 0.040 0.000 1.133 111 R CB 0.782 31.087 30.300 0.010 0.000 1.020 111 R HN 0.733 nan 8.270 nan 0.000 0.475 112 A N 3.167 126.005 122.820 0.029 0.000 1.917 112 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 112 A C 1.760 179.367 177.584 0.038 0.000 1.182 112 A CA 1.829 53.884 52.037 0.029 0.000 0.633 112 A CB -0.263 18.749 19.000 0.020 0.000 0.819 112 A HN 0.775 nan 8.150 nan 0.000 0.448 113 E N -0.087 120.123 120.200 0.017 0.000 2.153 113 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 113 E C 1.975 178.665 176.600 0.151 0.000 0.988 113 E CA 1.127 57.544 56.400 0.027 0.000 0.811 113 E CB -0.222 29.448 29.700 -0.049 0.000 0.746 113 E HN 0.663 nan 8.360 nan 0.000 0.466 114 N N 0.730 119.515 118.700 0.142 0.000 2.092 114 N HA -0.106 4.631 4.740 -0.004 0.000 0.189 114 N C 1.736 177.414 175.510 0.280 0.000 1.040 114 N CA 0.919 54.181 53.050 0.352 0.000 0.845 114 N CB -0.335 38.287 38.487 0.225 0.000 1.017 114 N HN 0.239 nan 8.380 nan 0.000 0.426 115 L N 0.482 121.788 121.223 0.138 0.000 2.013 115 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 115 L C 2.194 179.112 176.870 0.081 0.000 1.073 115 L CA 1.974 56.843 54.840 0.048 0.000 0.753 115 L CB -0.590 41.482 42.059 0.022 0.000 0.890 115 L HN 0.222 nan 8.230 nan 0.000 0.432 116 A N -0.847 122.042 122.820 0.115 0.000 1.883 116 A HA -0.311 4.007 4.320 -0.004 0.000 0.217 116 A C 2.225 179.940 177.584 0.218 0.000 1.186 116 A CA 2.027 54.136 52.037 0.119 0.000 0.624 116 A CB -1.174 17.863 19.000 0.063 0.000 0.822 116 A HN 0.662 nan 8.150 nan 0.000 0.444 117 Y N 1.719 122.074 120.300 0.092 0.000 2.133 117 Y HA -0.165 4.383 4.550 -0.004 0.000 0.287 117 Y C 3.046 179.032 175.900 0.144 0.000 1.134 117 Y CA 2.094 60.268 58.100 0.122 0.000 1.133 117 Y CB -1.207 37.356 38.460 0.171 0.000 0.987 117 Y HN 0.505 nan 8.280 nan 0.000 0.502 118 T N -1.005 113.624 114.554 0.125 0.000 2.821 118 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 118 T C 1.898 176.563 174.700 -0.058 0.000 1.046 118 T CA 1.110 63.132 62.100 -0.130 0.000 1.139 118 T CB -0.215 68.479 68.868 -0.290 0.000 0.871 118 T HN 0.098 nan 8.240 nan 0.000 0.454 119 R N 0.297 120.790 120.500 -0.013 0.000 2.115 119 R HA 0.190 4.528 4.340 -0.004 0.000 0.226 119 R C 2.021 178.360 176.300 0.065 0.000 1.100 119 R CA 0.667 56.761 56.100 -0.011 0.000 0.980 119 R CB -1.498 28.792 30.300 -0.018 0.000 0.875 119 R HN 0.567 nan 8.270 nan 0.000 0.445 120 F N 1.160 121.123 119.950 0.022 0.000 2.095 120 F HA -0.207 4.317 4.527 -0.004 0.000 0.298 120 F C 2.058 177.871 175.800 0.021 0.000 1.104 120 F CA 1.314 59.336 58.000 0.037 0.000 1.232 120 F CB -0.211 38.831 39.000 0.070 0.000 0.987 120 F HN -0.258 nan 8.300 nan 0.000 0.475 121 V N 0.633 120.582 119.914 0.059 0.000 2.307 121 V HA -0.282 3.835 4.120 -0.004 0.000 0.245 121 V C 2.470 178.428 176.094 -0.227 0.000 1.045 121 V CA 1.928 64.167 62.300 -0.101 0.000 1.024 121 V CB -0.686 31.137 31.823 0.000 0.000 0.651 121 V HN 0.377 nan 8.190 nan 0.000 0.449 122 L N -0.194 120.929 121.223 -0.166 0.000 2.017 122 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 122 L C 2.763 179.599 176.870 -0.056 0.000 1.073 122 L CA 1.792 56.541 54.840 -0.153 0.000 0.745 122 L CB -0.575 41.446 42.059 -0.063 0.000 0.894 122 L HN 0.357 nan 8.230 nan 0.000 0.432 123 E N 0.441 120.611 120.200 -0.051 0.000 2.106 123 E HA -0.215 4.132 4.350 -0.004 0.000 0.192 123 E C 2.144 178.671 176.600 -0.122 0.000 0.984 123 E CA 1.295 57.680 56.400 -0.025 0.000 0.806 123 E CB 0.081 29.742 29.700 -0.065 0.000 0.750 123 E HN 0.430 nan 8.360 nan 0.000 0.458 124 A N 0.743 123.382 122.820 -0.303 0.000 1.908 124 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 124 A C 2.475 179.936 177.584 -0.205 0.000 1.181 124 A CA 2.080 53.922 52.037 -0.325 0.000 0.627 124 A CB -1.156 17.534 19.000 -0.516 0.000 0.818 124 A HN 0.406 nan 8.150 nan 0.000 0.445 125 G N -2.047 106.618 108.800 -0.226 0.000 2.402 125 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.216 125 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.216 125 G C 1.484 176.286 174.900 -0.162 0.000 1.162 125 G CA 1.127 46.082 45.100 -0.242 0.000 0.777 125 G HN 0.499 nan 8.290 nan 0.000 0.539 126 Y N 1.425 121.633 120.300 -0.153 0.000 2.200 126 Y HA -0.028 4.520 4.550 -0.004 0.000 0.290 126 Y C 3.305 179.144 175.900 -0.101 0.000 1.137 126 Y CA 1.527 59.557 58.100 -0.118 0.000 1.163 126 Y CB -0.147 38.248 38.460 -0.108 0.000 0.988 126 Y HN 0.172 nan 8.280 nan 0.000 0.518 127 S N -0.859 114.880 115.700 0.064 0.000 2.414 127 S HA 0.076 4.544 4.470 -0.004 0.000 0.227 127 S C 1.402 175.989 174.600 -0.022 0.000 1.022 127 S CA 0.666 58.867 58.200 0.002 0.000 0.958 127 S CB -0.553 62.630 63.200 -0.027 0.000 0.797 127 S HN 0.477 nan 8.310 nan 0.000 0.493 128 G N 1.421 110.192 108.800 -0.048 0.000 2.782 128 G HA2 0.476 4.434 3.960 -0.004 0.000 0.201 128 G HA3 0.476 4.434 3.960 -0.004 0.000 0.201 128 G C -0.697 174.170 174.900 -0.054 0.000 1.374 128 G CA -0.232 44.838 45.100 -0.051 0.000 1.039 128 G HN 0.409 nan 8.290 nan 0.000 0.576 129 D N -1.897 118.468 120.400 -0.057 0.000 2.616 129 D HA 0.263 4.901 4.640 -0.004 0.000 0.260 129 D C 1.459 177.706 176.300 -0.088 0.000 1.158 129 D CA -0.879 53.084 54.000 -0.061 0.000 1.085 129 D CB 0.446 41.224 40.800 -0.037 0.000 1.222 129 D HN 0.198 nan 8.370 nan 0.000 0.626 130 L N -0.510 120.662 121.223 -0.086 0.000 2.079 130 L HA -0.065 4.272 4.340 -0.004 0.000 0.210 130 L C 1.954 178.762 176.870 -0.102 0.000 1.081 130 L CA 1.625 56.399 54.840 -0.110 0.000 0.752 130 L CB -0.753 41.256 42.059 -0.083 0.000 0.896 130 L HN 0.514 nan 8.230 nan 0.000 0.433 131 L N -1.106 120.080 121.223 -0.063 0.000 2.093 131 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 131 L C 2.262 179.108 176.870 -0.040 0.000 1.085 131 L CA 1.222 56.039 54.840 -0.038 0.000 0.755 131 L CB -0.943 41.111 42.059 -0.009 0.000 0.904 131 L HN 0.297 nan 8.230 nan 0.000 0.435 132 D N 0.392 120.759 120.400 -0.056 0.000 2.104 132 D HA -0.204 4.434 4.640 -0.004 0.000 0.194 132 D C 2.136 178.373 176.300 -0.106 0.000 0.994 132 D CA 1.286 55.245 54.000 -0.067 0.000 0.830 132 D CB -0.073 40.677 40.800 -0.083 0.000 0.959 132 D HN 0.171 nan 8.370 nan 0.000 0.452 133 L N 1.043 122.168 121.223 -0.163 0.000 2.046 133 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 133 L C 2.275 178.998 176.870 -0.245 0.000 1.077 133 L CA 1.343 56.034 54.840 -0.247 0.000 0.747 133 L CB -0.639 41.225 42.059 -0.326 0.000 0.896 133 L HN -0.015 nan 8.230 nan 0.000 0.432 134 L N -0.776 120.334 121.223 -0.190 0.000 2.093 134 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 134 L C 2.642 179.538 176.870 0.044 0.000 1.085 134 L CA 0.968 55.730 54.840 -0.130 0.000 0.755 134 L CB -0.847 41.179 42.059 -0.055 0.000 0.904 134 L HN 0.368 nan 8.230 nan 0.000 0.435 135 A N 0.140 123.006 122.820 0.076 0.000 1.940 135 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 135 A C 2.494 180.226 177.584 0.246 0.000 1.176 135 A CA 1.822 53.988 52.037 0.215 0.000 0.631 135 A CB -0.603 18.482 19.000 0.141 0.000 0.814 135 A HN 0.406 nan 8.150 nan 0.000 0.446 136 A N -0.694 122.202 122.820 0.126 0.000 1.968 136 A HA 0.140 4.458 4.320 -0.004 0.000 0.217 136 A C 2.064 179.758 177.584 0.184 0.000 1.169 136 A CA 1.232 53.375 52.037 0.175 0.000 0.638 136 A CB -0.414 18.620 19.000 0.057 0.000 0.812 136 A HN 0.452 nan 8.150 nan 0.000 0.446 137 L N -1.026 120.246 121.223 0.082 0.000 2.341 137 L HA -0.008 4.329 4.340 -0.004 0.000 0.214 137 L C 2.925 179.999 176.870 0.341 0.000 1.115 137 L CA 0.620 55.560 54.840 0.167 0.000 0.820 137 L CB -0.367 41.553 42.059 -0.231 0.000 0.944 137 L HN 0.397 nan 8.230 nan 0.000 0.452 138 A N 0.886 123.887 122.820 0.303 0.000 1.902 138 A HA -0.099 4.219 4.320 -0.004 0.000 0.217 138 A C -0.090 177.735 177.584 0.402 0.000 1.181 138 A CA 1.458 53.740 52.037 0.408 0.000 0.623 138 A CB -1.587 17.783 19.000 0.617 0.000 0.818 138 A HN 0.250 nan 8.150 nan 0.000 0.443 139 P HA -0.133 nan 4.420 nan 0.000 0.216 139 P C 1.905 179.445 177.300 0.401 0.000 1.153 139 P CA 1.249 64.526 63.100 0.295 0.000 0.848 139 P CB -0.244 31.369 31.700 -0.146 0.000 0.787 140 C N -0.432 119.010 119.300 0.238 0.000 2.413 140 C HA -0.062 4.396 4.460 -0.004 0.000 0.278 140 C C 1.706 176.769 174.990 0.120 0.000 1.224 140 C CA 0.565 59.605 59.018 0.036 0.000 1.732 140 C CB -1.171 26.416 27.740 -0.255 0.000 2.050 140 C HN -0.053 nan 8.230 nan 0.000 0.463 144 Y N 2.189 122.558 120.300 0.116 0.000 2.274 144 Y HA 0.067 4.615 4.550 -0.003 0.000 0.290 144 Y C 2.805 178.763 175.900 0.098 0.000 1.145 144 Y CA 1.578 59.641 58.100 -0.062 0.000 1.203 144 Y CB -0.475 37.708 38.460 -0.462 0.000 0.984 144 Y HN 0.266 nan 8.280 nan 0.000 0.533 145 G N -0.684 108.408 108.800 0.487 0.000 2.421 145 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.216 145 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.216 145 G C 1.619 176.799 174.900 0.466 0.000 1.171 145 G CA 0.919 46.321 45.100 0.504 0.000 0.775 145 G HN 0.422 nan 8.290 nan 0.000 0.543 146 E N -0.094 120.402 120.200 0.494 0.000 2.077 146 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 146 E C 2.527 179.264 176.600 0.229 0.000 0.989 146 E CA 0.683 57.340 56.400 0.428 0.000 0.800 146 E CB -0.151 29.884 29.700 0.558 0.000 0.746 146 E HN 0.521 nan 8.360 nan 0.000 0.452 147 I N 0.367 121.015 120.570 0.130 0.000 2.179 147 I HA -0.191 3.976 4.170 -0.004 0.000 0.242 147 I C 2.532 178.732 176.117 0.139 0.000 1.088 147 I CA 1.250 62.576 61.300 0.044 0.000 1.357 147 I CB -0.526 37.461 38.000 -0.022 0.000 1.051 147 I HN 0.226 nan 8.210 nan 0.000 0.409 148 G N 0.366 109.269 108.800 0.171 0.000 2.418 148 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.217 148 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.217 148 G C 1.831 176.837 174.900 0.178 0.000 1.158 148 G CA 1.147 46.361 45.100 0.190 0.000 0.771 148 G HN 0.247 nan 8.290 nan 0.000 0.545 149 K N 0.464 120.982 120.400 0.197 0.000 2.026 149 K HA -0.015 4.303 4.320 -0.004 0.000 0.208 149 K C 2.602 179.278 176.600 0.127 0.000 1.048 149 K CA 1.594 57.983 56.287 0.171 0.000 0.929 149 K CB -0.500 32.121 32.500 0.201 0.000 0.713 149 K HN 0.495 nan 8.250 nan 0.000 0.439 150 R N -0.495 120.074 120.500 0.115 0.000 2.073 150 R HA -0.052 4.286 4.340 -0.004 0.000 0.234 150 R C 2.315 178.649 176.300 0.057 0.000 1.134 150 R CA 1.985 58.129 56.100 0.072 0.000 0.952 150 R CB -0.444 29.872 30.300 0.027 0.000 0.850 150 R HN 0.296 nan 8.270 nan 0.000 0.433 151 L N 0.364 121.628 121.223 0.068 0.000 2.201 151 L HA -0.068 4.269 4.340 -0.004 0.000 0.212 151 L C 2.231 179.149 176.870 0.080 0.000 1.105 151 L CA 1.631 56.511 54.840 0.066 0.000 0.775 151 L CB -0.595 41.526 42.059 0.103 0.000 0.913 151 L HN 0.206 nan 8.230 nan 0.000 0.440 152 T N -0.656 113.954 114.554 0.095 0.000 2.788 152 T HA -0.177 4.171 4.350 -0.004 0.000 0.268 152 T C 1.949 176.685 174.700 0.060 0.000 1.044 152 T CA 1.372 63.520 62.100 0.081 0.000 1.139 152 T CB -0.196 68.724 68.868 0.087 0.000 0.867 152 T HN 0.429 nan 8.240 nan 0.000 0.454 153 A N 1.105 123.960 122.820 0.059 0.000 1.930 153 A HA 0.030 4.348 4.320 -0.004 0.000 0.215 153 A C 1.997 179.603 177.584 0.036 0.000 1.176 153 A CA 0.996 53.061 52.037 0.047 0.000 0.632 153 A CB -0.122 18.909 19.000 0.051 0.000 0.819 153 A HN 0.527 nan 8.150 nan 0.000 0.445 154 E N -0.583 119.636 120.200 0.032 0.000 2.511 154 E HA 0.346 4.693 4.350 -0.004 0.000 0.209 154 E C 0.483 177.087 176.600 0.007 0.000 0.986 154 E CA 0.055 56.466 56.400 0.018 0.000 0.974 154 E CB 0.392 30.101 29.700 0.014 0.000 1.030 154 E HN 0.514 nan 8.360 nan 0.000 0.490 155 A N 1.598 124.426 122.820 0.013 0.000 2.511 155 A HA 0.075 4.393 4.320 -0.004 0.000 0.242 155 A C 1.172 178.753 177.584 -0.005 0.000 1.069 155 A CA 0.410 52.449 52.037 0.003 0.000 0.763 155 A CB 0.035 19.048 19.000 0.022 0.000 1.001 155 A HN 0.201 nan 8.150 nan 0.000 0.498 156 T N -0.999 113.544 114.554 -0.019 0.000 3.054 156 T HA 0.397 4.745 4.350 -0.004 0.000 0.255 156 T C 0.451 175.131 174.700 -0.032 0.000 1.035 156 T CA 0.434 62.521 62.100 -0.023 0.000 0.941 156 T CB -0.207 68.646 68.868 -0.026 0.000 1.026 156 T HN 0.950 nan 8.240 nan 0.000 0.533 157 S N 0.858 116.537 115.700 -0.036 0.000 2.564 157 S HA 0.489 4.957 4.470 -0.004 0.000 0.274 157 S C 0.727 175.294 174.600 -0.055 0.000 1.124 157 S CA -0.103 58.063 58.200 -0.057 0.000 0.869 157 S CB 1.792 64.942 63.200 -0.084 0.000 1.105 157 S HN 0.324 nan 8.310 nan 0.000 0.472 158 T N 2.141 116.652 114.554 -0.072 0.000 3.107 158 T HA 0.107 4.455 4.350 -0.004 0.000 0.249 158 T C 1.716 176.333 174.700 -0.138 0.000 1.096 158 T CA 0.280 62.340 62.100 -0.067 0.000 1.012 158 T CB -0.172 68.667 68.868 -0.049 0.000 0.977 158 T HN 0.451 nan 8.240 nan 0.000 0.527 159 L N 1.018 122.094 121.223 -0.245 0.000 2.013 159 L HA -0.038 4.299 4.340 -0.004 0.000 0.212 159 L C 1.004 177.492 176.870 -0.636 0.000 1.073 159 L CA 1.794 56.344 54.840 -0.484 0.000 0.753 159 L CB -0.827 40.827 42.059 -0.675 0.000 0.890 159 L HN 0.389 nan 8.230 nan 0.000 0.432 160 Y N -0.463 119.725 120.300 -0.188 0.000 2.746 160 Y HA 0.363 4.912 4.550 -0.002 0.000 0.312 160 Y C 1.956 177.866 175.900 0.016 0.000 1.117 160 Y CA -0.015 57.967 58.100 -0.197 0.000 1.324 160 Y CB -0.644 37.591 38.460 -0.374 0.000 1.173 160 Y HN 0.121 nan 8.280 nan 0.000 0.529 161 G N -0.033 108.812 108.800 0.076 0.000 2.432 161 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.219 161 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.219 161 G C 1.334 176.320 174.900 0.143 0.000 1.135 161 G CA 1.125 46.285 45.100 0.100 0.000 0.767 161 G HN 0.267 nan 8.290 nan 0.000 0.550 162 D N -0.398 120.096 120.400 0.156 0.000 2.097 162 D HA -0.101 4.537 4.640 -0.004 0.000 0.195 162 D C 1.837 178.273 176.300 0.227 0.000 0.989 162 D CA 0.598 54.694 54.000 0.160 0.000 0.827 162 D CB -0.405 40.495 40.800 0.166 0.000 0.966 162 D HN 0.536 nan 8.370 nan 0.000 0.456 163 W N 1.342 122.761 121.300 0.197 0.000 2.335 163 W HA -0.136 4.521 4.660 -0.004 0.000 0.311 163 W C 2.133 178.783 176.519 0.218 0.000 1.213 163 W CA 1.265 58.787 57.345 0.295 0.000 1.274 163 W CB -0.293 29.437 29.460 0.450 0.000 1.148 163 W HN -0.120 nan 8.180 nan 0.000 0.498 164 I N 0.472 121.387 120.570 0.576 0.000 2.226 164 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 164 I C 1.824 178.016 176.117 0.126 0.000 1.100 164 I CA 1.702 63.242 61.300 0.401 0.000 1.374 164 I CB -0.612 37.577 38.000 0.316 0.000 1.057 164 I HN -0.082 nan 8.210 nan 0.000 0.413 165 D N 0.126 120.572 120.400 0.077 0.000 2.269 165 D HA -0.095 4.543 4.640 -0.004 0.000 0.208 165 D C 2.182 178.428 176.300 -0.091 0.000 0.963 165 D CA 1.050 55.056 54.000 0.011 0.000 0.864 165 D CB -0.203 40.612 40.800 0.025 0.000 0.936 165 D HN 0.270 nan 8.370 nan 0.000 0.505 166 T N 0.103 114.516 114.554 -0.235 0.000 2.643 166 T HA -0.173 4.175 4.350 -0.004 0.000 0.264 166 T C 1.646 175.965 174.700 -0.636 0.000 1.045 166 T CA 1.141 62.930 62.100 -0.517 0.000 1.155 166 T CB -0.404 67.948 68.868 -0.860 0.000 0.863 166 T HN 0.207 nan 8.240 nan 0.000 0.420 167 Y N 0.723 120.783 120.300 -0.400 0.000 2.475 167 Y HA 0.303 4.851 4.550 -0.004 0.000 0.289 167 Y C 2.599 178.460 175.900 -0.065 0.000 1.121 167 Y CA 0.088 57.889 58.100 -0.498 0.000 1.257 167 Y CB -0.516 37.468 38.460 -0.793 0.000 1.026 167 Y HN 0.269 nan 8.280 nan 0.000 0.555 168 G N -0.309 108.534 108.800 0.072 0.000 2.777 168 G HA2 0.143 4.101 3.960 -0.004 0.000 0.211 168 G HA3 0.143 4.101 3.960 -0.004 0.000 0.211 168 G C 1.000 175.970 174.900 0.116 0.000 1.149 168 G CA 0.380 45.558 45.100 0.131 0.000 0.785 168 G HN 0.408 nan 8.290 nan 0.000 0.536 169 G N -0.081 108.765 108.800 0.076 0.000 2.572 169 G HA2 0.335 4.293 3.960 -0.004 0.000 0.261 169 G HA3 0.335 4.293 3.960 -0.004 0.000 0.261 169 G C 0.336 175.292 174.900 0.093 0.000 1.197 169 G CA -0.221 44.916 45.100 0.062 0.000 0.870 169 G HN -0.004 nan 8.290 nan 0.000 0.548 170 D N 0.109 120.548 120.400 0.065 0.000 2.144 170 D HA -0.099 4.538 4.640 -0.004 0.000 0.199 170 D C 1.855 178.185 176.300 0.050 0.000 0.984 170 D CA 1.042 55.079 54.000 0.060 0.000 0.834 170 D CB 0.062 40.886 40.800 0.040 0.000 0.955 170 D HN 0.351 nan 8.370 nan 0.000 0.465 171 D N -0.459 119.965 120.400 0.040 0.000 2.097 171 D HA -0.175 4.463 4.640 -0.004 0.000 0.195 171 D C 1.943 178.255 176.300 0.020 0.000 0.989 171 D CA 0.749 54.761 54.000 0.019 0.000 0.827 171 D CB -0.491 40.317 40.800 0.014 0.000 0.966 171 D HN 0.281 nan 8.370 nan 0.000 0.456 172 Y N 1.538 121.817 120.300 -0.035 0.000 2.200 172 Y HA -0.187 4.361 4.550 -0.004 0.000 0.290 172 Y C 2.318 178.222 175.900 0.005 0.000 1.137 172 Y CA 1.395 59.481 58.100 -0.023 0.000 1.163 172 Y CB 0.011 38.460 38.460 -0.019 0.000 0.988 172 Y HN -0.109 nan 8.280 nan 0.000 0.518 173 Q N 0.005 119.863 119.800 0.097 0.000 2.084 173 Q HA -0.186 4.152 4.340 -0.004 0.000 0.202 173 Q C 2.557 178.555 176.000 -0.003 0.000 0.978 173 Q CA 1.465 57.325 55.803 0.094 0.000 0.844 173 Q CB -0.900 27.950 28.738 0.186 0.000 0.898 173 Q HN 0.605 nan 8.270 nan 0.000 0.426 174 A N 1.093 123.899 122.820 -0.022 0.000 1.933 174 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 174 A C 2.328 179.837 177.584 -0.127 0.000 1.175 174 A CA 1.920 53.931 52.037 -0.043 0.000 0.628 174 A CB -0.607 18.375 19.000 -0.030 0.000 0.814 174 A HN 0.372 nan 8.150 nan 0.000 0.444 175 A N -1.112 121.568 122.820 -0.235 0.000 1.930 175 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 175 A C 2.281 179.630 177.584 -0.391 0.000 1.175 175 A CA 1.543 53.384 52.037 -0.328 0.000 0.627 175 A CB -1.204 17.550 19.000 -0.410 0.000 0.815 175 A HN 0.594 nan 8.150 nan 0.000 0.443 176 C N -0.449 118.546 119.300 -0.509 0.000 2.429 176 C HA -0.095 4.363 4.460 -0.004 0.000 0.277 176 C C 2.705 177.518 174.990 -0.295 0.000 1.262 176 C CA 1.364 60.050 59.018 -0.553 0.000 1.733 176 C CB -1.045 26.147 27.740 -0.914 0.000 2.010 176 C HN 0.617 nan 8.230 nan 0.000 0.483 177 K N 1.094 121.440 120.400 -0.089 0.000 2.097 177 K HA -0.097 4.221 4.320 -0.004 0.000 0.206 177 K C 2.237 178.842 176.600 0.007 0.000 1.049 177 K CA 1.529 57.857 56.287 0.068 0.000 0.933 177 K CB -0.305 32.258 32.500 0.104 0.000 0.717 177 K HN 0.495 nan 8.250 nan 0.000 0.442 178 A N 1.016 123.800 122.820 -0.059 0.000 1.902 178 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 178 A C 2.355 179.912 177.584 -0.044 0.000 1.181 178 A CA 1.344 53.345 52.037 -0.060 0.000 0.623 178 A CB -0.609 18.329 19.000 -0.104 0.000 0.818 178 A HN 0.070 nan 8.150 nan 0.000 0.443 179 V N -0.036 119.833 119.914 -0.076 0.000 2.407 179 V HA -0.171 3.947 4.120 -0.004 0.000 0.248 179 V C 2.778 178.919 176.094 0.077 0.000 1.055 179 V CA 1.841 64.151 62.300 0.016 0.000 1.049 179 V CB -1.401 30.431 31.823 0.016 0.000 0.662 179 V HN 0.614 nan 8.190 nan 0.000 0.455 180 G N -0.443 108.391 108.800 0.055 0.000 2.422 180 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.218 180 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.218 180 G C 1.692 176.659 174.900 0.113 0.000 1.146 180 G CA 1.521 46.696 45.100 0.126 0.000 0.769 180 G HN 0.472 nan 8.290 nan 0.000 0.547 181 T N 1.047 115.648 114.554 0.078 0.000 2.777 181 T HA -0.096 4.252 4.350 -0.004 0.000 0.266 181 T C 2.237 176.967 174.700 0.049 0.000 1.040 181 T CA 1.112 63.248 62.100 0.060 0.000 1.141 181 T CB -0.228 68.663 68.868 0.038 0.000 0.868 181 T HN 0.146 nan 8.240 nan 0.000 0.444 182 L N 1.359 122.613 121.223 0.051 0.000 2.012 182 L HA -0.006 4.332 4.340 -0.004 0.000 0.210 182 L C 2.160 179.060 176.870 0.050 0.000 1.073 182 L CA 1.586 56.459 54.840 0.054 0.000 0.748 182 L CB -0.950 41.164 42.059 0.092 0.000 0.891 182 L HN 0.190 nan 8.230 nan 0.000 0.431 183 L N -0.407 120.860 121.223 0.073 0.000 2.017 183 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 183 L C 2.032 178.888 176.870 -0.022 0.000 1.073 183 L CA 1.956 56.827 54.840 0.052 0.000 0.745 183 L CB -1.082 41.050 42.059 0.120 0.000 0.894 183 L HN 0.301 nan 8.230 nan 0.000 0.432 184 D N -0.206 120.197 120.400 0.005 0.000 2.117 184 D HA -0.171 4.466 4.640 -0.004 0.000 0.197 184 D C 1.826 178.098 176.300 -0.046 0.000 0.987 184 D CA 1.461 55.440 54.000 -0.034 0.000 0.829 184 D CB -0.223 40.614 40.800 0.063 0.000 0.961 184 D HN 0.403 nan 8.370 nan 0.000 0.460 185 D N 0.182 120.579 120.400 -0.005 0.000 2.117 185 D HA -0.058 4.580 4.640 -0.004 0.000 0.198 185 D C 2.013 178.302 176.300 -0.019 0.000 0.982 185 D CA 1.283 55.283 54.000 0.001 0.000 0.828 185 D CB -0.368 40.439 40.800 0.012 0.000 0.967 185 D HN 0.133 nan 8.370 nan 0.000 0.464 186 A N 0.568 123.371 122.820 -0.028 0.000 1.902 186 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 186 A C 2.372 179.917 177.584 -0.066 0.000 1.181 186 A CA 1.010 53.026 52.037 -0.034 0.000 0.623 186 A CB -0.830 18.154 19.000 -0.027 0.000 0.818 186 A HN 0.204 nan 8.150 nan 0.000 0.443 187 L N -0.901 120.232 121.223 -0.150 0.000 2.017 187 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 187 L C 2.707 179.500 176.870 -0.128 0.000 1.073 187 L CA 1.985 56.669 54.840 -0.260 0.000 0.745 187 L CB -0.455 41.148 42.059 -0.760 0.000 0.894 187 L HN 0.614 nan 8.230 nan 0.000 0.432 188 E N 0.325 120.485 120.200 -0.067 0.000 2.072 188 E HA -0.279 4.069 4.350 -0.004 0.000 0.191 188 E C 2.347 178.975 176.600 0.047 0.000 0.985 188 E CA 1.045 57.489 56.400 0.073 0.000 0.801 188 E CB 0.033 29.791 29.700 0.096 0.000 0.750 188 E HN 0.283 nan 8.360 nan 0.000 0.452 189 R N 0.325 120.836 120.500 0.018 0.000 2.083 189 R HA -0.162 4.176 4.340 -0.004 0.000 0.237 189 R C 2.309 178.622 176.300 0.021 0.000 1.137 189 R CA 1.890 58.001 56.100 0.018 0.000 0.951 189 R CB -0.032 30.273 30.300 0.009 0.000 0.851 189 R HN 0.083 nan 8.270 nan 0.000 0.434 190 R N -0.504 120.006 120.500 0.016 0.000 2.090 190 R HA 0.115 4.452 4.340 -0.004 0.000 0.219 190 R C 1.998 178.323 176.300 0.041 0.000 1.100 190 R CA 1.016 57.129 56.100 0.022 0.000 0.991 190 R CB 0.146 30.454 30.300 0.013 0.000 0.893 190 R HN 0.262 nan 8.270 nan 0.000 0.443 191 L N -0.787 120.473 121.223 0.062 0.000 2.638 191 L HA 0.351 4.689 4.340 -0.004 0.000 0.232 191 L C 0.581 177.516 176.870 0.108 0.000 1.099 191 L CA -0.024 54.874 54.840 0.097 0.000 0.883 191 L CB 0.723 42.871 42.059 0.148 0.000 1.136 191 L HN 0.338 nan 8.230 nan 0.000 0.492 192 G N -0.180 108.683 108.800 0.105 0.000 2.661 192 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.685 192 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.685 192 G C 0.539 175.521 174.900 0.136 0.000 1.298 192 G CA -0.282 44.871 45.100 0.088 0.000 0.855 192 G HN 0.062 nan 8.290 nan 0.000 0.560 193 A N -0.564 122.297 122.820 0.069 0.000 1.908 193 A HA 0.383 4.701 4.320 -0.004 0.000 0.218 193 A C 2.067 179.590 177.584 -0.101 0.000 1.181 193 A CA 3.019 55.078 52.037 0.036 0.000 0.627 193 A CB -0.847 18.148 19.000 -0.007 0.000 0.818 193 A HN 2.399 nan 8.150 nan 0.000 0.445 194 E N 0.368 120.492 120.200 -0.126 0.000 2.325 194 E HA 0.397 4.745 4.350 -0.004 0.000 0.295 194 E C 0.505 176.945 176.600 -0.267 0.000 1.461 194 E CA -0.052 56.193 56.400 -0.259 0.000 1.698 194 E CB -1.674 27.926 29.700 -0.166 0.000 1.496 194 E HN 0.836 nan 8.360 nan 0.000 0.474 195 F N -0.486 119.350 119.950 -0.191 0.000 2.333 195 F HA -0.082 4.442 4.527 -0.004 0.000 0.300 195 F C 2.230 177.834 175.800 -0.327 0.000 1.083 195 F CA 1.375 59.258 58.000 -0.194 0.000 1.395 195 F CB -0.971 37.936 39.000 -0.154 0.000 1.056 195 F HN 0.185 nan 8.300 nan 0.000 0.529 196 T N -3.471 110.642 114.554 -0.734 0.000 3.072 196 T HA -0.015 4.332 4.350 -0.004 0.000 0.266 196 T C 1.621 176.165 174.700 -0.260 0.000 1.127 196 T CA 0.992 62.598 62.100 -0.825 0.000 1.107 196 T CB -0.675 67.608 68.868 -0.976 0.000 0.910 196 T HN 0.310 nan 8.240 nan 0.000 0.513 197 S N 1.049 116.651 115.700 -0.164 0.000 2.548 197 S HA 0.245 4.713 4.470 -0.004 0.000 0.215 197 S C 0.981 175.600 174.600 0.033 0.000 0.976 197 S CA -0.241 57.929 58.200 -0.050 0.000 0.908 197 S CB -0.010 63.148 63.200 -0.071 0.000 0.781 197 S HN 0.641 nan 8.310 nan 0.000 0.519 198 S N 2.209 117.959 115.700 0.083 0.000 2.564 198 S HA 0.194 4.662 4.470 -0.004 0.000 0.278 198 S C -1.831 172.866 174.600 0.161 0.000 1.333 198 S CA -1.461 56.813 58.200 0.124 0.000 1.048 198 S CB 0.838 64.133 63.200 0.158 0.000 0.900 198 S HN -0.017 nan 8.310 nan 0.000 0.505 199 P HA -0.044 nan 4.420 nan 0.000 0.221 199 P C 1.063 178.438 177.300 0.125 0.000 1.145 199 P CA 1.010 64.175 63.100 0.109 0.000 0.795 199 P CB 0.092 31.834 31.700 0.070 0.000 0.775 200 R N -1.718 118.867 120.500 0.141 0.000 2.189 200 R HA -0.109 4.229 4.340 -0.004 0.000 0.223 200 R C 2.241 178.645 176.300 0.174 0.000 1.092 200 R CA 0.881 57.059 56.100 0.130 0.000 0.989 200 R CB -0.714 29.657 30.300 0.118 0.000 0.876 200 R HN 0.394 nan 8.270 nan 0.000 0.457 201 W N 1.583 122.922 121.300 0.064 0.000 2.338 201 W HA -0.224 4.433 4.660 -0.004 0.000 0.304 201 W C 1.414 177.967 176.519 0.057 0.000 1.212 201 W CA 1.700 59.093 57.345 0.080 0.000 1.264 201 W CB -0.043 29.479 29.460 0.104 0.000 1.142 201 W HN 0.056 nan 8.180 nan 0.000 0.512 202 S N 0.516 116.218 115.700 0.003 0.000 2.368 202 S HA -0.253 4.215 4.470 -0.004 0.000 0.225 202 S C 1.641 176.171 174.600 -0.116 0.000 1.030 202 S CA 1.781 59.923 58.200 -0.097 0.000 0.999 202 S CB -0.530 62.676 63.200 0.010 0.000 0.844 202 S HN 0.216 nan 8.310 nan 0.000 0.459 203 R N 1.653 122.123 120.500 -0.049 0.000 2.073 203 R HA 0.057 4.395 4.340 -0.004 0.000 0.234 203 R C 2.039 178.306 176.300 -0.054 0.000 1.134 203 R CA 1.325 57.410 56.100 -0.025 0.000 0.952 203 R CB -0.845 29.460 30.300 0.008 0.000 0.850 203 R HN 0.397 nan 8.270 nan 0.000 0.433 204 L N -0.646 120.508 121.223 -0.114 0.000 2.046 204 L HA -0.235 4.103 4.340 -0.004 0.000 0.208 204 L C 2.560 179.309 176.870 -0.202 0.000 1.077 204 L CA 1.381 56.139 54.840 -0.138 0.000 0.747 204 L CB -0.532 41.433 42.059 -0.156 0.000 0.896 204 L HN 0.328 nan 8.230 nan 0.000 0.432 205 C N -0.749 118.286 119.300 -0.442 0.000 2.425 205 C HA -0.190 4.268 4.460 -0.004 0.000 0.277 205 C C 2.890 177.862 174.990 -0.029 0.000 1.280 205 C CA 0.865 59.665 59.018 -0.362 0.000 1.744 205 C CB -0.781 26.646 27.740 -0.521 0.000 1.989 205 C HN 0.560 nan 8.230 nan 0.000 0.491 206 Q N 0.476 120.265 119.800 -0.019 0.000 2.079 206 Q HA -0.176 4.161 4.340 -0.004 0.000 0.200 206 Q C 2.080 178.199 176.000 0.198 0.000 0.974 206 Q CA 1.998 57.857 55.803 0.093 0.000 0.840 206 Q CB -0.169 28.602 28.738 0.056 0.000 0.898 206 Q HN 0.628 nan 8.270 nan 0.000 0.430 207 T N 0.755 115.424 114.554 0.191 0.000 2.684 207 T HA -0.181 4.167 4.350 -0.004 0.000 0.267 207 T C 1.281 176.186 174.700 0.341 0.000 1.036 207 T CA 1.443 63.725 62.100 0.304 0.000 1.148 207 T CB -0.473 68.513 68.868 0.196 0.000 0.863 207 T HN 0.365 nan 8.240 nan 0.000 0.436 208 F N 1.439 121.469 119.950 0.133 0.000 2.134 208 F HA -0.155 4.370 4.527 -0.004 0.000 0.299 208 F C 2.446 178.345 175.800 0.164 0.000 1.097 208 F CA 1.603 59.696 58.000 0.154 0.000 1.264 208 F CB -0.455 38.597 39.000 0.088 0.000 1.001 208 F HN 0.318 nan 8.300 nan 0.000 0.479 209 H N -0.632 118.647 119.070 0.348 0.000 2.321 209 H HA -0.130 4.423 4.556 -0.004 0.000 0.300 209 H C 1.876 177.216 175.328 0.019 0.000 1.087 209 H CA 1.961 58.140 56.048 0.218 0.000 1.319 209 H CB -0.245 29.610 29.762 0.156 0.000 1.379 209 H HN 0.251 nan 8.280 nan 0.000 0.501 210 T N 0.877 115.401 114.554 -0.050 0.000 2.684 210 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 210 T C 2.220 176.596 174.700 -0.540 0.000 1.036 210 T CA 1.400 63.305 62.100 -0.324 0.000 1.148 210 T CB -0.576 68.104 68.868 -0.313 0.000 0.863 210 T HN 0.509 nan 8.240 nan 0.000 0.436 211 A N 1.151 123.737 122.820 -0.390 0.000 1.972 211 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 211 A C 2.541 179.779 177.584 -0.576 0.000 1.169 211 A CA 1.956 53.746 52.037 -0.411 0.000 0.635 211 A CB -1.148 17.860 19.000 0.013 0.000 0.810 211 A HN 0.478 nan 8.150 nan 0.000 0.446 212 T N 0.032 114.316 114.554 -0.449 0.000 2.746 212 T HA -0.137 4.211 4.350 -0.004 0.000 0.267 212 T C 1.744 176.135 174.700 -0.516 0.000 1.039 212 T CA 1.615 63.447 62.100 -0.446 0.000 1.142 212 T CB -0.256 68.588 68.868 -0.039 0.000 0.866 212 T HN 0.655 nan 8.240 nan 0.000 0.444 213 E N 0.768 120.674 120.200 -0.491 0.000 2.110 213 E HA -0.067 4.281 4.350 -0.004 0.000 0.193 213 E C 2.201 178.534 176.600 -0.445 0.000 0.988 213 E CA 0.844 56.999 56.400 -0.408 0.000 0.804 213 E CB -0.310 29.157 29.700 -0.389 0.000 0.745 213 E HN 0.430 nan 8.360 nan 0.000 0.458 214 L N 1.095 121.947 121.223 -0.620 0.000 2.131 214 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 214 L C 2.453 178.834 176.870 -0.813 0.000 1.092 214 L CA 0.779 55.194 54.840 -0.709 0.000 0.759 214 L CB -0.320 41.190 42.059 -0.915 0.000 0.903 214 L HN 0.063 nan 8.230 nan 0.000 0.435 215 E N 0.076 119.665 120.200 -1.019 0.000 2.058 215 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 215 E C 2.381 178.613 176.600 -0.613 0.000 0.997 215 E CA 1.310 57.147 56.400 -0.938 0.000 0.801 215 E CB -0.354 28.411 29.700 -1.558 0.000 0.746 215 E HN 0.304 nan 8.360 nan 0.000 0.450 216 V N 0.996 120.679 119.914 -0.385 0.000 2.282 216 V HA -0.253 3.864 4.120 -0.004 0.000 0.249 216 V C 2.455 178.502 176.094 -0.079 0.000 1.057 216 V CA 2.104 64.369 62.300 -0.058 0.000 1.032 216 V CB -1.171 30.683 31.823 0.051 0.000 0.645 216 V HN 0.357 nan 8.190 nan 0.000 0.447 217 G N -1.319 107.399 108.800 -0.137 0.000 2.442 217 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.219 217 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.219 217 G C 1.559 176.411 174.900 -0.080 0.000 1.141 217 G CA 0.928 45.977 45.100 -0.085 0.000 0.763 217 G HN 0.475 nan 8.290 nan 0.000 0.554 218 F N 0.025 119.806 119.950 -0.281 0.000 2.134 218 F HA 0.006 4.531 4.527 -0.004 0.000 0.299 218 F C 2.447 178.075 175.800 -0.287 0.000 1.097 218 F CA 1.378 59.204 58.000 -0.290 0.000 1.264 218 F CB -0.169 38.583 39.000 -0.413 0.000 1.001 218 F HN 0.257 nan 8.300 nan 0.000 0.479 219 W N -0.052 121.100 121.300 -0.246 0.000 2.381 219 W HA -0.135 4.523 4.660 -0.003 0.000 0.301 219 W C 1.727 178.006 176.519 -0.400 0.000 1.205 219 W CA -0.036 56.948 57.345 -0.600 0.000 1.285 219 W CB -0.611 28.217 29.460 -1.052 0.000 1.133 219 W HN -0.058 nan 8.180 nan 0.000 0.521 223 L N 2.285 123.763 121.223 0.425 0.000 2.552 223 L HA 0.179 4.517 4.340 -0.004 0.000 0.227 223 L C 1.315 178.294 176.870 0.181 0.000 1.146 223 L CA 1.559 56.586 54.840 0.311 0.000 0.858 223 L CB 0.045 42.267 42.059 0.273 0.000 0.969 223 L HN 0.391 nan 8.230 nan 0.000 0.451 224 T N -2.866 111.785 114.554 0.161 0.000 3.532 224 T HA 0.346 4.694 4.350 -0.004 0.000 0.241 224 T C -2.021 172.615 174.700 -0.107 0.000 1.238 224 T CA -1.381 60.747 62.100 0.046 0.000 1.405 224 T CB 0.118 69.017 68.868 0.052 0.000 0.971 224 T HN -0.100 nan 8.240 nan 0.000 0.640 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 62.692 63.100 -0.680 0.000 0.800 225 P CB 0.000 31.481 31.700 -0.365 0.000 0.726