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 3ixt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcSASSXRV GYMHWYQQKP GKAPKLLIYD DATA SEQUENCE TSKLASGVPS RFSGSGSGTE FTLTISSLQP DDFATYYcFQ GSGYPFTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 I N 0.710 121.263 120.570 -0.028 0.000 2.354 2 I HA 0.295 4.453 4.170 -0.020 0.000 0.286 2 I C -0.083 176.007 176.117 -0.045 0.000 1.007 2 I CA -0.635 60.640 61.300 -0.041 0.000 1.167 2 I CB 1.341 39.297 38.000 -0.073 0.000 1.320 2 I HN 0.183 nan 8.210 nan 0.000 0.458 3 Q N 6.262 126.049 119.800 -0.022 0.000 2.205 3 Q HA 0.635 4.963 4.340 -0.020 0.000 0.249 3 Q C -0.850 175.144 176.000 -0.010 0.000 0.948 3 Q CA -0.884 54.914 55.803 -0.009 0.000 0.895 3 Q CB 2.415 31.160 28.738 0.011 0.000 1.249 3 Q HN 0.477 nan 8.270 nan 0.000 0.458 4 M N 1.562 121.165 119.600 0.005 0.000 2.197 4 M HA 0.357 4.824 4.480 -0.020 0.000 0.301 4 M C -1.041 175.290 176.300 0.052 0.000 0.987 4 M CA -0.493 54.814 55.300 0.012 0.000 0.921 4 M CB 1.527 34.114 32.600 -0.020 0.000 1.569 4 M HN 0.425 nan 8.290 nan 0.000 0.431 5 T N 2.789 117.381 114.554 0.063 0.000 2.758 5 T HA 0.452 4.790 4.350 -0.020 0.000 0.285 5 T C -0.299 174.463 174.700 0.104 0.000 0.981 5 T CA -0.418 61.728 62.100 0.078 0.000 0.965 5 T CB 1.610 70.518 68.868 0.066 0.000 0.927 5 T HN 0.595 nan 8.240 nan 0.000 0.448 6 Q N 2.341 122.211 119.800 0.116 0.000 2.312 6 Q HA 0.627 4.954 4.340 -0.020 0.000 0.263 6 Q C -0.812 175.263 176.000 0.125 0.000 0.995 6 Q CA -0.617 55.277 55.803 0.151 0.000 0.853 6 Q CB 1.084 29.928 28.738 0.176 0.000 1.300 6 Q HN 0.795 nan 8.270 nan 0.000 0.448 7 S N 2.980 118.757 115.700 0.128 0.000 2.541 7 S HA 0.748 5.205 4.470 -0.020 0.000 0.271 7 S C -2.902 171.746 174.600 0.079 0.000 1.133 7 S CA -1.390 56.864 58.200 0.091 0.000 0.876 7 S CB 1.873 65.117 63.200 0.073 0.000 1.105 7 S HN 0.419 nan 8.310 nan 0.000 0.470 8 P HA 0.305 nan 4.420 nan 0.000 0.276 8 P C 0.876 178.210 177.300 0.057 0.000 1.252 8 P CA -0.603 62.527 63.100 0.050 0.000 0.802 8 P CB 0.645 32.367 31.700 0.037 0.000 1.035 9 S N -1.200 114.533 115.700 0.054 0.000 2.428 9 S HA 0.020 4.477 4.470 -0.020 0.000 0.230 9 S C 0.597 175.226 174.600 0.047 0.000 1.014 9 S CA 0.826 59.058 58.200 0.053 0.000 0.957 9 S CB -0.802 62.429 63.200 0.052 0.000 0.784 9 S HN 0.564 nan 8.310 nan 0.000 0.499 10 T N 1.350 115.933 114.554 0.049 0.000 2.883 10 T HA 0.763 5.100 4.350 -0.020 0.000 0.296 10 T C -1.510 173.223 174.700 0.055 0.000 1.117 10 T CA -0.684 61.450 62.100 0.056 0.000 1.006 10 T CB 1.876 70.781 68.868 0.060 0.000 1.191 10 T HN 0.219 nan 8.240 nan 0.000 0.508 11 L N 0.654 121.918 121.223 0.069 0.000 2.643 11 L HA 0.754 5.081 4.340 -0.020 0.000 0.256 11 L C -1.541 175.384 176.870 0.092 0.000 0.931 11 L CA -0.264 54.614 54.840 0.062 0.000 0.895 11 L CB 2.173 44.254 42.059 0.036 0.000 1.430 11 L HN 0.756 nan 8.230 nan 0.000 0.419 12 S N 2.687 118.439 115.700 0.086 0.000 2.614 12 S HA 1.004 5.461 4.470 -0.020 0.000 0.288 12 S C -1.217 173.431 174.600 0.079 0.000 1.137 12 S CA 0.288 58.556 58.200 0.113 0.000 0.992 12 S CB 1.265 64.547 63.200 0.138 0.000 1.026 12 S HN 1.266 nan 8.310 nan 0.000 0.486 13 A N 3.060 125.922 122.820 0.071 0.000 2.572 13 A HA 0.815 5.123 4.320 -0.020 0.000 0.295 13 A C -0.474 177.124 177.584 0.023 0.000 1.072 13 A CA -0.689 51.369 52.037 0.034 0.000 0.691 13 A CB 1.599 20.602 19.000 0.005 0.000 1.291 13 A HN 0.679 nan 8.150 nan 0.000 0.404 14 S N 0.030 115.733 115.700 0.005 0.000 2.584 14 S HA 0.389 4.846 4.470 -0.020 0.000 0.273 14 S C 0.363 174.946 174.600 -0.028 0.000 1.311 14 S CA -0.536 57.655 58.200 -0.015 0.000 1.034 14 S CB 1.190 64.382 63.200 -0.014 0.000 0.939 14 S HN 0.734 nan 8.310 nan 0.000 0.513 15 V N 2.798 122.688 119.914 -0.040 0.000 2.539 15 V HA 0.304 4.412 4.120 -0.020 0.000 0.300 15 V C 1.474 177.543 176.094 -0.042 0.000 1.019 15 V CA 1.825 64.100 62.300 -0.042 0.000 1.160 15 V CB -0.297 31.498 31.823 -0.047 0.000 0.901 15 V HN 1.287 nan 8.190 nan 0.000 0.481 16 G N 4.078 112.848 108.800 -0.051 0.000 2.259 16 G HA2 -0.169 3.778 3.960 -0.020 0.000 0.217 16 G HA3 -0.169 3.778 3.960 -0.020 0.000 0.217 16 G C -0.063 174.803 174.900 -0.056 0.000 1.001 16 G CA -0.067 45.002 45.100 -0.052 0.000 0.627 16 G HN 0.657 nan 8.290 nan 0.000 0.501 17 D N 0.612 120.980 120.400 -0.053 0.000 2.382 17 D HA 0.425 5.053 4.640 -0.020 0.000 0.240 17 D C 0.821 177.075 176.300 -0.076 0.000 1.146 17 D CA -0.056 53.912 54.000 -0.053 0.000 0.897 17 D CB 0.642 41.418 40.800 -0.040 0.000 1.197 17 D HN 0.418 nan 8.370 nan 0.000 0.432 18 R N 1.119 121.575 120.500 -0.074 0.000 2.308 18 R HA 0.422 4.750 4.340 -0.020 0.000 0.305 18 R C -1.313 174.929 176.300 -0.096 0.000 1.053 18 R CA -0.434 55.610 56.100 -0.093 0.000 0.957 18 R CB 0.519 30.772 30.300 -0.079 0.000 1.022 18 R HN 0.162 nan 8.270 nan 0.000 0.461 19 V N 3.689 123.524 119.914 -0.131 0.000 2.588 19 V HA 0.340 4.447 4.120 -0.020 0.000 0.304 19 V C -0.564 175.434 176.094 -0.160 0.000 1.042 19 V CA -0.546 61.674 62.300 -0.134 0.000 0.877 19 V CB 2.342 34.075 31.823 -0.151 0.000 0.996 19 V HN 0.835 nan 8.190 nan 0.000 0.425 20 T N 6.369 120.846 114.554 -0.127 0.000 2.809 20 T HA 0.637 4.975 4.350 -0.020 0.000 0.284 20 T C -0.445 174.186 174.700 -0.116 0.000 0.992 20 T CA -0.164 61.857 62.100 -0.131 0.000 0.957 20 T CB 0.934 69.751 68.868 -0.085 0.000 0.942 20 T HN 0.366 nan 8.240 nan 0.000 0.439 21 I N 2.716 123.185 120.570 -0.168 0.000 2.412 21 I HA 0.416 4.573 4.170 -0.020 0.000 0.296 21 I C 0.226 176.347 176.117 0.007 0.000 0.987 21 I CA -0.655 60.584 61.300 -0.101 0.000 1.180 21 I CB 1.941 39.832 38.000 -0.181 0.000 1.340 21 I HN 0.472 nan 8.210 nan 0.000 0.455 22 T N 4.439 119.077 114.554 0.139 0.000 2.829 22 T HA 0.330 4.668 4.350 -0.020 0.000 0.280 22 T C -1.005 173.901 174.700 0.343 0.000 0.999 22 T CA -0.371 61.866 62.100 0.229 0.000 0.983 22 T CB 1.544 70.493 68.868 0.134 0.000 0.968 22 T HN 0.582 nan 8.240 nan 0.000 0.446 23 c N 3.758 122.613 118.600 0.425 0.000 2.396 23 c HA 0.773 5.331 4.570 -0.020 0.000 0.321 23 c C -0.141 174.102 174.090 0.255 0.000 1.233 23 c CA -0.601 55.913 56.329 0.308 0.000 1.440 23 c CB -0.103 42.531 42.510 0.205 0.000 2.110 23 c HN 0.965 nan 8.230 nan 0.000 0.473 24 S N 4.450 120.250 115.700 0.166 0.000 2.640 24 S HA 0.777 5.235 4.470 -0.020 0.000 0.320 24 S C -0.389 174.270 174.600 0.099 0.000 1.097 24 S CA -0.405 57.876 58.200 0.135 0.000 1.092 24 S CB 1.373 64.629 63.200 0.093 0.000 0.988 24 S HN 1.239 nan 8.310 nan 0.000 0.470 25 A N 2.686 125.572 122.820 0.111 0.000 2.316 25 A HA 0.639 4.947 4.320 -0.020 0.000 0.284 25 A C 1.303 178.913 177.584 0.043 0.000 1.115 25 A CA -0.254 51.818 52.037 0.059 0.000 0.812 25 A CB 0.380 19.414 19.000 0.056 0.000 1.064 25 A HN 1.433 nan 8.150 nan 0.000 0.489 26 S N 0.758 116.470 115.700 0.021 0.000 2.423 26 S HA 0.025 4.483 4.470 -0.020 0.000 0.231 26 S C 0.847 175.455 174.600 0.014 0.000 1.014 26 S CA 0.977 59.188 58.200 0.017 0.000 0.965 26 S CB -0.593 62.612 63.200 0.010 0.000 0.785 26 S HN 1.383 nan 8.310 nan 0.000 0.495 30 V N 2.784 122.744 119.914 0.077 0.000 2.925 30 V HA 0.489 4.597 4.120 -0.020 0.000 0.311 30 V C 0.893 177.015 176.094 0.046 0.000 1.104 30 V CA 0.089 62.410 62.300 0.035 0.000 0.954 30 V CB 2.008 33.815 31.823 -0.027 0.000 1.022 30 V HN 0.974 nan 8.190 nan 0.000 0.427 31 G N 2.356 111.126 108.800 -0.050 0.000 2.395 31 G HA2 -0.011 3.937 3.960 -0.020 0.000 0.214 31 G HA3 -0.011 3.937 3.960 -0.020 0.000 0.214 31 G C -0.027 174.603 174.900 -0.451 0.000 1.177 31 G CA 0.971 45.925 45.100 -0.244 0.000 0.794 31 G HN 0.547 nan 8.290 nan 0.000 0.532 32 Y N -1.748 118.561 120.300 0.013 0.000 2.524 32 Y HA 0.666 5.208 4.550 -0.014 0.000 0.347 32 Y C -0.345 175.391 175.900 -0.274 0.000 1.005 32 Y CA -1.244 56.870 58.100 0.023 0.000 1.025 32 Y CB 2.249 40.844 38.460 0.225 0.000 1.275 32 Y HN -0.040 nan 8.280 nan 0.000 0.460 33 M N 2.876 122.337 119.600 -0.232 0.000 2.364 33 M HA 0.460 4.928 4.480 -0.020 0.000 0.334 33 M C -1.455 174.902 176.300 0.095 0.000 1.107 33 M CA -0.438 54.556 55.300 -0.509 0.000 0.988 33 M CB 0.874 32.731 32.600 -1.238 0.000 1.673 33 M HN 0.713 nan 8.290 nan 0.000 0.441 34 H N 2.020 120.898 119.070 -0.321 0.000 2.679 34 H HA 0.564 5.108 4.556 -0.021 0.000 0.367 34 H C -1.689 173.459 175.328 -0.300 0.000 1.162 34 H CA -0.884 55.080 56.048 -0.140 0.000 1.181 34 H CB 1.555 31.319 29.762 0.002 0.000 1.693 34 H HN 0.679 nan 8.280 nan 0.000 0.538 35 W N 1.311 122.658 121.300 0.079 0.000 2.785 35 W HA 0.389 5.036 4.660 -0.023 0.000 0.333 35 W C -1.347 175.127 176.519 -0.075 0.000 1.062 35 W CA -0.633 56.785 57.345 0.121 0.000 1.233 35 W CB 1.217 30.759 29.460 0.136 0.000 1.413 35 W HN 0.452 nan 8.180 nan 0.000 0.489 36 Y N 1.572 122.139 120.300 0.446 0.000 2.409 36 Y HA 0.337 4.871 4.550 -0.026 0.000 0.343 36 Y C 0.098 176.132 175.900 0.224 0.000 0.973 36 Y CA -1.152 57.116 58.100 0.280 0.000 1.064 36 Y CB 2.159 40.777 38.460 0.264 0.000 1.207 36 Y HN 0.306 nan 8.280 nan 0.000 0.452 37 Q N 3.391 123.281 119.800 0.150 0.000 2.256 37 Q HA 0.391 4.718 4.340 -0.020 0.000 0.257 37 Q C -1.365 174.591 176.000 -0.072 0.000 0.936 37 Q CA -0.804 54.895 55.803 -0.173 0.000 0.903 37 Q CB 1.649 30.228 28.738 -0.264 0.000 1.263 37 Q HN 0.784 nan 8.270 nan 0.000 0.440 38 Q N 3.433 123.142 119.800 -0.152 0.000 2.304 38 Q HA 0.340 4.668 4.340 -0.020 0.000 0.270 38 Q C -1.291 174.640 176.000 -0.115 0.000 1.035 38 Q CA -0.830 54.942 55.803 -0.050 0.000 0.781 38 Q CB 1.397 30.182 28.738 0.079 0.000 1.261 38 Q HN 0.449 nan 8.270 nan 0.000 0.444 39 K N 3.211 123.577 120.400 -0.056 0.000 2.090 39 K HA 0.464 4.772 4.320 -0.020 0.000 0.250 39 K C -2.486 174.130 176.600 0.025 0.000 1.004 39 K CA -1.951 54.328 56.287 -0.013 0.000 0.919 39 K CB 0.637 33.160 32.500 0.038 0.000 1.045 39 K HN 0.513 nan 8.250 nan 0.000 0.471 40 P HA 0.020 nan 4.420 nan 0.000 0.267 40 P C 0.437 177.776 177.300 0.065 0.000 1.205 40 P CA 0.530 63.691 63.100 0.101 0.000 0.765 40 P CB 0.265 32.077 31.700 0.186 0.000 0.828 41 G N 1.808 110.634 108.800 0.043 0.000 2.180 41 G HA2 -0.299 3.648 3.960 -0.020 0.000 0.263 41 G HA3 -0.299 3.648 3.960 -0.020 0.000 0.263 41 G C 0.175 175.083 174.900 0.013 0.000 0.989 41 G CA 0.296 45.411 45.100 0.025 0.000 0.692 41 G HN 0.546 nan 8.290 nan 0.000 0.526 42 K N -0.275 120.132 120.400 0.011 0.000 2.238 42 K HA 0.760 5.067 4.320 -0.020 0.000 0.239 42 K C 0.466 177.057 176.600 -0.014 0.000 0.987 42 K CA -0.280 56.008 56.287 0.002 0.000 0.857 42 K CB 1.678 34.184 32.500 0.010 0.000 1.154 42 K HN 0.373 nan 8.250 nan 0.000 0.439 43 A N 2.146 124.955 122.820 -0.019 0.000 2.340 43 A HA 0.399 4.707 4.320 -0.020 0.000 0.268 43 A C -2.314 175.259 177.584 -0.017 0.000 1.100 43 A CA -1.256 50.761 52.037 -0.033 0.000 0.803 43 A CB -0.311 18.670 19.000 -0.031 0.000 1.043 43 A HN 0.366 nan 8.150 nan 0.000 0.488 44 P HA 0.173 nan 4.420 nan 0.000 0.265 44 P C -0.530 176.845 177.300 0.126 0.000 1.193 44 P CA 0.099 63.227 63.100 0.046 0.000 0.765 44 P CB 0.452 32.132 31.700 -0.034 0.000 0.823 45 K N 2.741 123.225 120.400 0.140 0.000 2.207 45 K HA 0.399 4.707 4.320 -0.020 0.000 0.255 45 K C -0.832 175.812 176.600 0.074 0.000 0.941 45 K CA -1.030 55.311 56.287 0.089 0.000 0.825 45 K CB 0.833 33.335 32.500 0.003 0.000 1.119 45 K HN 0.239 nan 8.250 nan 0.000 0.430 46 L N 5.705 126.893 121.223 -0.058 0.000 2.361 46 L HA 0.101 4.428 4.340 -0.020 0.000 0.278 46 L C 0.361 177.114 176.870 -0.195 0.000 1.113 46 L CA 0.461 55.106 54.840 -0.324 0.000 0.849 46 L CB 0.391 42.257 42.059 -0.321 0.000 1.155 46 L HN 0.841 nan 8.230 nan 0.000 0.452 47 L N 4.786 125.902 121.223 -0.178 0.000 2.276 47 L HA 0.252 4.580 4.340 -0.020 0.000 0.194 47 L C 0.139 176.978 176.870 -0.052 0.000 1.099 47 L CA 0.293 55.045 54.840 -0.147 0.000 0.800 47 L CB 0.265 42.237 42.059 -0.145 0.000 0.994 47 L HN 0.451 nan 8.230 nan 0.000 0.475 48 I N -0.323 120.277 120.570 0.050 0.000 2.509 48 I HA 0.252 4.410 4.170 -0.020 0.000 0.293 48 I C -0.842 175.337 176.117 0.104 0.000 1.020 48 I CA -0.540 60.817 61.300 0.095 0.000 1.088 48 I CB 1.482 39.591 38.000 0.182 0.000 1.267 48 I HN 0.078 nan 8.210 nan 0.000 0.430 49 Y N 1.637 121.865 120.300 -0.120 0.000 2.602 49 Y HA 0.548 5.096 4.550 -0.004 0.000 0.342 49 Y C -0.075 175.677 175.900 -0.246 0.000 1.029 49 Y CA -1.198 56.694 58.100 -0.345 0.000 1.080 49 Y CB 0.844 39.043 38.460 -0.434 0.000 1.284 49 Y HN 0.554 nan 8.280 nan 0.000 0.485 50 D N 0.893 121.083 120.400 -0.350 0.000 2.751 50 D HA -0.218 4.410 4.640 -0.020 0.000 0.233 50 D C 0.664 177.047 176.300 0.138 0.000 1.149 50 D CA 1.807 55.762 54.000 -0.075 0.000 0.682 50 D CB -1.533 39.167 40.800 -0.165 0.000 1.068 50 D HN 0.963 nan 8.370 nan 0.000 0.429 51 T N -3.748 110.918 114.554 0.186 0.000 12.066 51 T HA -0.300 4.037 4.350 -0.020 0.000 0.400 51 T C 1.043 175.867 174.700 0.205 0.000 1.585 51 T CA 2.476 64.741 62.100 0.275 0.000 2.577 51 T CB -1.405 67.672 68.868 0.349 0.000 2.675 51 T HN 0.668 nan 8.240 nan 0.000 0.761 52 S N -0.879 114.853 115.700 0.053 0.000 2.820 52 S HA 0.338 4.796 4.470 -0.020 0.000 0.265 52 S C -0.117 174.408 174.600 -0.126 0.000 1.043 52 S CA -0.686 57.515 58.200 0.002 0.000 1.245 52 S CB 0.711 63.929 63.200 0.030 0.000 1.187 52 S HN 0.328 nan 8.310 nan 0.000 0.673 53 K N 1.977 122.175 120.400 -0.336 0.000 2.234 53 K HA 0.399 4.707 4.320 -0.020 0.000 0.282 53 K C -0.623 175.686 176.600 -0.486 0.000 1.039 53 K CA -0.270 55.671 56.287 -0.578 0.000 0.928 53 K CB 1.350 33.099 32.500 -1.252 0.000 1.039 53 K HN 0.351 nan 8.250 nan 0.000 0.470 54 L N 2.924 124.030 121.223 -0.194 0.000 2.313 54 L HA 0.142 4.470 4.340 -0.020 0.000 0.282 54 L C 0.743 177.705 176.870 0.155 0.000 1.092 54 L CA -0.395 54.435 54.840 -0.016 0.000 0.831 54 L CB 1.015 43.086 42.059 0.020 0.000 1.159 54 L HN 0.682 nan 8.230 nan 0.000 0.442 55 A N 3.197 126.141 122.820 0.207 0.000 2.429 55 A HA 0.261 4.568 4.320 -0.020 0.000 0.242 55 A C 0.581 178.207 177.584 0.071 0.000 1.088 55 A CA -0.219 51.932 52.037 0.190 0.000 0.784 55 A CB 0.230 19.259 19.000 0.049 0.000 1.038 55 A HN 0.777 nan 8.150 nan 0.000 0.501 56 S N 0.299 116.012 115.700 0.021 0.000 2.549 56 S HA 0.450 4.907 4.470 -0.020 0.000 0.283 56 S C 1.050 175.648 174.600 -0.005 0.000 1.320 56 S CA 0.209 58.413 58.200 0.007 0.000 1.058 56 S CB 0.533 63.723 63.200 -0.016 0.000 0.882 56 S HN 2.574 nan 8.310 nan 0.000 0.498 57 G N 1.116 109.920 108.800 0.006 0.000 2.143 57 G HA2 -0.194 3.753 3.960 -0.020 0.000 0.248 57 G HA3 -0.194 3.753 3.960 -0.020 0.000 0.248 57 G C -0.115 174.789 174.900 0.007 0.000 0.991 57 G CA 0.010 45.113 45.100 0.006 0.000 0.689 57 G HN 1.244 nan 8.290 nan 0.000 0.522 58 V N 1.450 121.371 119.914 0.012 0.000 2.384 58 V HA 0.461 4.569 4.120 -0.020 0.000 0.287 58 V C -1.625 174.526 176.094 0.095 0.000 1.020 58 V CA -1.729 60.576 62.300 0.007 0.000 0.850 58 V CB 1.745 33.527 31.823 -0.069 0.000 0.987 58 V HN 0.142 nan 8.190 nan 0.000 0.436 59 P HA 0.046 nan 4.420 nan 0.000 0.264 59 P C 0.935 178.364 177.300 0.214 0.000 1.183 59 P CA 0.152 63.369 63.100 0.195 0.000 0.763 59 P CB 0.494 32.340 31.700 0.244 0.000 0.807 60 S N 2.980 118.747 115.700 0.112 0.000 2.528 60 S HA -0.196 4.261 4.470 -0.020 0.000 0.244 60 S C 1.739 176.371 174.600 0.052 0.000 0.982 60 S CA 0.430 58.678 58.200 0.079 0.000 0.953 60 S CB -0.620 62.602 63.200 0.038 0.000 0.754 60 S HN 0.491 nan 8.310 nan 0.000 0.529 61 R N 0.575 121.096 120.500 0.033 0.000 2.117 61 R HA -0.077 4.251 4.340 -0.020 0.000 0.243 61 R C -0.322 175.848 176.300 -0.216 0.000 1.143 61 R CA 0.963 56.992 56.100 -0.118 0.000 0.968 61 R CB -0.240 29.941 30.300 -0.198 0.000 0.863 61 R HN 0.440 nan 8.270 nan 0.000 0.444 62 F N 0.236 120.163 119.950 -0.040 0.000 2.371 62 F HA 0.231 4.749 4.527 -0.016 0.000 0.329 62 F C 0.576 176.333 175.800 -0.072 0.000 1.107 62 F CA 0.047 58.008 58.000 -0.066 0.000 1.137 62 F CB 1.626 40.602 39.000 -0.041 0.000 1.214 62 F HN 0.033 nan 8.300 nan 0.000 0.536 63 S N 0.377 116.125 115.700 0.080 0.000 2.565 63 S HA 0.861 5.319 4.470 -0.020 0.000 0.269 63 S C -0.925 173.655 174.600 -0.034 0.000 1.153 63 S CA -0.646 57.561 58.200 0.012 0.000 0.835 63 S CB 1.526 64.715 63.200 -0.018 0.000 1.122 63 S HN 1.043 nan 8.310 nan 0.000 0.462 64 G N -0.247 108.548 108.800 -0.008 0.000 2.574 64 G HA2 0.786 4.733 3.960 -0.020 0.000 0.299 64 G HA3 0.786 4.733 3.960 -0.020 0.000 0.299 64 G C -1.099 173.848 174.900 0.079 0.000 1.298 64 G CA -0.533 44.583 45.100 0.027 0.000 0.952 64 G HN 1.441 nan 8.290 nan 0.000 0.477 65 S N -0.997 114.793 115.700 0.150 0.000 2.558 65 S HA 0.838 5.296 4.470 -0.020 0.000 0.277 65 S C -0.341 174.372 174.600 0.189 0.000 1.143 65 S CA 0.700 58.980 58.200 0.133 0.000 0.865 65 S CB 1.205 64.434 63.200 0.049 0.000 1.102 65 S HN 2.630 nan 8.310 nan 0.000 0.454 66 G N 1.429 110.281 108.800 0.087 0.000 2.359 66 G HA2 0.506 4.454 3.960 -0.020 0.000 0.314 66 G HA3 0.506 4.454 3.960 -0.020 0.000 0.314 66 G C -0.797 173.871 174.900 -0.387 0.000 1.364 66 G CA 0.353 45.338 45.100 -0.191 0.000 0.978 66 G HN 2.160 nan 8.290 nan 0.000 0.615 67 S N -1.607 113.575 115.700 -0.863 0.000 2.615 67 S HA 0.903 5.360 4.470 -0.020 0.000 0.268 67 S C 1.080 175.336 174.600 -0.572 0.000 1.146 67 S CA 0.717 58.580 58.200 -0.562 0.000 0.818 67 S CB 1.159 64.238 63.200 -0.201 0.000 1.111 67 S HN 3.008 nan 8.310 nan 0.000 0.465 68 G N 1.608 110.293 108.800 -0.191 0.000 2.815 68 G HA2 -0.369 3.579 3.960 -0.020 0.000 0.326 68 G HA3 -0.369 3.579 3.960 -0.020 0.000 0.326 68 G C 0.943 175.846 174.900 0.007 0.000 1.191 68 G CA 1.855 46.907 45.100 -0.081 0.000 0.965 68 G HN 2.350 nan 8.290 nan 0.000 0.564 69 T N -1.959 112.556 114.554 -0.066 0.000 3.040 69 T HA 0.514 4.851 4.350 -0.020 0.000 0.266 69 T C 0.192 174.913 174.700 0.034 0.000 1.005 69 T CA 1.031 63.169 62.100 0.064 0.000 0.906 69 T CB 0.795 69.686 68.868 0.037 0.000 1.082 69 T HN 0.461 nan 8.240 nan 0.000 0.531 70 E N 1.087 121.132 120.200 -0.258 0.000 2.191 70 E HA 0.606 4.943 4.350 -0.020 0.000 0.263 70 E C -1.532 174.775 176.600 -0.488 0.000 0.881 70 E CA -0.546 55.739 56.400 -0.193 0.000 0.757 70 E CB 1.621 31.243 29.700 -0.131 0.000 1.147 70 E HN 0.411 nan 8.360 nan 0.000 0.414 71 F N 0.241 120.274 119.950 0.138 0.000 2.599 71 F HA 0.484 5.000 4.527 -0.018 0.000 0.311 71 F C 0.459 176.435 175.800 0.293 0.000 1.076 71 F CA -0.864 57.270 58.000 0.222 0.000 0.937 71 F CB 2.294 41.468 39.000 0.289 0.000 1.282 71 F HN 0.155 nan 8.300 nan 0.000 0.460 72 T N 0.518 115.310 114.554 0.396 0.000 2.912 72 T HA 0.710 5.048 4.350 -0.020 0.000 0.299 72 T C -1.678 172.975 174.700 -0.078 0.000 1.052 72 T CA -0.761 61.441 62.100 0.169 0.000 0.996 72 T CB 1.744 70.641 68.868 0.048 0.000 1.070 72 T HN 0.607 nan 8.240 nan 0.000 0.465 73 L N 2.026 122.947 121.223 -0.504 0.000 2.317 73 L HA 0.831 5.159 4.340 -0.020 0.000 0.281 73 L C -0.579 176.050 176.870 -0.402 0.000 1.024 73 L CA 0.141 54.544 54.840 -0.729 0.000 0.810 73 L CB 1.970 43.153 42.059 -1.460 0.000 1.240 73 L HN 0.945 nan 8.230 nan 0.000 0.427 74 T N 6.322 120.712 114.554 -0.273 0.000 2.881 74 T HA 0.549 4.887 4.350 -0.020 0.000 0.291 74 T C -0.394 174.164 174.700 -0.237 0.000 0.990 74 T CA -0.153 61.816 62.100 -0.218 0.000 0.976 74 T CB 0.729 69.508 68.868 -0.148 0.000 0.970 74 T HN 0.465 nan 8.240 nan 0.000 0.438 75 I N 3.518 123.903 120.570 -0.309 0.000 2.291 75 I HA 0.172 4.330 4.170 -0.020 0.000 0.290 75 I C 1.818 177.752 176.117 -0.304 0.000 1.050 75 I CA -0.487 60.547 61.300 -0.445 0.000 1.245 75 I CB 1.268 38.948 38.000 -0.532 0.000 1.405 75 I HN 0.752 nan 8.210 nan 0.000 0.478 76 S N 4.488 120.030 115.700 -0.263 0.000 2.378 76 S HA -0.155 4.302 4.470 -0.020 0.000 0.221 76 S C 0.986 175.492 174.600 -0.156 0.000 1.037 76 S CA 1.138 59.234 58.200 -0.172 0.000 1.069 76 S CB -0.359 62.760 63.200 -0.134 0.000 1.006 76 S HN 0.697 nan 8.310 nan 0.000 0.423 77 S N 1.893 117.494 115.700 -0.166 0.000 2.622 77 S HA 0.605 5.062 4.470 -0.020 0.000 0.283 77 S C -0.630 173.884 174.600 -0.144 0.000 1.197 77 S CA -0.954 57.169 58.200 -0.128 0.000 1.146 77 S CB 0.763 63.908 63.200 -0.091 0.000 1.007 77 S HN 0.491 nan 8.310 nan 0.000 0.478 78 L N 3.245 124.386 121.223 -0.136 0.000 2.525 78 L HA 0.251 4.579 4.340 -0.020 0.000 0.278 78 L C 0.030 176.858 176.870 -0.071 0.000 1.218 78 L CA 1.455 56.222 54.840 -0.120 0.000 0.878 78 L CB 0.138 42.145 42.059 -0.086 0.000 1.127 78 L HN 0.797 nan 8.230 nan 0.000 0.492 79 Q N 4.925 124.699 119.800 -0.043 0.000 2.456 79 Q HA 0.348 4.675 4.340 -0.020 0.000 0.283 79 Q C -2.011 174.007 176.000 0.031 0.000 1.084 79 Q CA -1.701 54.096 55.803 -0.011 0.000 0.801 79 Q CB 1.761 30.493 28.738 -0.010 0.000 1.434 79 Q HN 0.365 nan 8.270 nan 0.000 0.419 80 P HA -0.225 nan 4.420 nan 0.000 0.216 80 P C 0.566 177.916 177.300 0.082 0.000 1.154 80 P CA 1.605 64.718 63.100 0.021 0.000 0.865 80 P CB 0.234 31.925 31.700 -0.016 0.000 0.789 81 D N -1.591 118.864 120.400 0.091 0.000 2.378 81 D HA -0.102 4.526 4.640 -0.020 0.000 0.227 81 D C 0.751 177.171 176.300 0.200 0.000 1.012 81 D CA 0.635 54.713 54.000 0.130 0.000 0.905 81 D CB -0.595 40.269 40.800 0.107 0.000 0.895 81 D HN 0.043 nan 8.370 nan 0.000 0.532 82 D N -0.818 119.716 120.400 0.222 0.000 2.350 82 D HA -0.028 4.600 4.640 -0.020 0.000 0.213 82 D C 0.272 176.769 176.300 0.328 0.000 1.031 82 D CA -0.173 54.014 54.000 0.313 0.000 0.861 82 D CB -0.410 40.539 40.800 0.249 0.000 0.926 82 D HN 0.256 nan 8.370 nan 0.000 0.520 83 F N 1.936 121.970 119.950 0.139 0.000 2.593 83 F HA 0.254 4.769 4.527 -0.020 0.000 0.393 83 F C 0.197 176.058 175.800 0.102 0.000 1.037 83 F CA -0.158 57.915 58.000 0.122 0.000 1.195 83 F CB 0.119 39.153 39.000 0.056 0.000 1.034 83 F HN -0.019 nan 8.300 nan 0.000 0.552 84 A N 3.796 126.244 122.820 -0.620 0.000 2.456 84 A HA 0.576 4.883 4.320 -0.020 0.000 0.294 84 A C -0.990 176.301 177.584 -0.488 0.000 1.057 84 A CA -0.778 50.888 52.037 -0.618 0.000 0.623 84 A CB 0.676 19.366 19.000 -0.516 0.000 1.338 84 A HN 0.548 nan 8.150 nan 0.000 0.464 85 T N 1.122 115.411 114.554 -0.442 0.000 2.779 85 T HA 0.633 4.971 4.350 -0.020 0.000 0.280 85 T C -1.439 173.012 174.700 -0.415 0.000 0.987 85 T CA 0.229 62.141 62.100 -0.312 0.000 0.966 85 T CB 0.304 69.029 68.868 -0.238 0.000 0.933 85 T HN 0.356 nan 8.240 nan 0.000 0.442 86 Y N 1.947 122.123 120.300 -0.207 0.000 2.360 86 Y HA 0.567 5.105 4.550 -0.020 0.000 0.337 86 Y C -0.447 175.407 175.900 -0.077 0.000 1.039 86 Y CA -1.010 57.094 58.100 0.007 0.000 1.109 86 Y CB 1.079 39.619 38.460 0.133 0.000 1.201 86 Y HN 0.582 nan 8.280 nan 0.000 0.458 87 Y N 1.332 121.938 120.300 0.510 0.000 2.425 87 Y HA 0.515 5.053 4.550 -0.020 0.000 0.344 87 Y C 0.032 176.153 175.900 0.369 0.000 0.969 87 Y CA -1.438 56.917 58.100 0.425 0.000 1.052 87 Y CB 1.344 40.031 38.460 0.380 0.000 1.215 87 Y HN 0.749 nan 8.280 nan 0.000 0.451 88 c N 1.120 119.779 118.600 0.098 0.000 2.443 88 c HA 0.806 5.364 4.570 -0.020 0.000 0.369 88 c C -0.615 173.410 174.090 -0.109 0.000 1.241 88 c CA -1.109 54.884 56.329 -0.560 0.000 2.413 88 c CB 0.292 42.118 42.510 -1.139 0.000 2.451 88 c HN 0.796 nan 8.230 nan 0.000 0.595 89 F N 2.261 121.948 119.950 -0.438 0.000 2.588 89 F HA 0.556 5.074 4.527 -0.016 0.000 0.314 89 F C -0.822 174.599 175.800 -0.631 0.000 1.134 89 F CA -0.384 57.311 58.000 -0.508 0.000 0.961 89 F CB 1.555 40.333 39.000 -0.370 0.000 1.239 89 F HN 0.874 nan 8.300 nan 0.000 0.448 90 Q N 3.748 122.788 119.800 -1.268 0.000 2.309 90 Q HA 0.728 5.056 4.340 -0.020 0.000 0.264 90 Q C -0.436 174.729 176.000 -1.393 0.000 1.008 90 Q CA -0.615 54.547 55.803 -1.068 0.000 0.853 90 Q CB 1.998 30.350 28.738 -0.644 0.000 1.314 90 Q HN 0.810 nan 8.270 nan 0.000 0.448 91 G N 0.855 109.072 108.800 -0.971 0.000 3.695 91 G HA2 0.097 4.045 3.960 -0.020 0.000 0.277 91 G HA3 0.097 4.045 3.960 -0.020 0.000 0.277 91 G C 0.282 174.986 174.900 -0.327 0.000 1.001 91 G CA -0.150 44.404 45.100 -0.911 0.000 0.837 91 G HN 0.571 nan 8.290 nan 0.000 0.492 92 S N -0.057 115.490 115.700 -0.254 0.000 2.453 92 S HA 0.287 4.744 4.470 -0.020 0.000 0.231 92 S C 1.126 175.695 174.600 -0.053 0.000 1.005 92 S CA 0.690 58.837 58.200 -0.089 0.000 0.949 92 S CB 0.383 63.539 63.200 -0.074 0.000 0.774 92 S HN 0.655 nan 8.310 nan 0.000 0.510 93 G N -0.466 108.280 108.800 -0.090 0.000 2.718 93 G HA2 0.580 4.528 3.960 -0.020 0.000 0.295 93 G HA3 0.580 4.528 3.960 -0.020 0.000 0.295 93 G C -1.787 173.034 174.900 -0.132 0.000 1.421 93 G CA -0.748 44.315 45.100 -0.061 0.000 0.902 93 G HN 0.109 nan 8.290 nan 0.000 0.501 94 Y N 0.935 121.207 120.300 -0.046 0.000 2.310 94 Y HA 0.491 5.027 4.550 -0.023 0.000 0.326 94 Y C -1.379 174.459 175.900 -0.103 0.000 1.151 94 Y CA -1.168 56.837 58.100 -0.159 0.000 1.195 94 Y CB 1.124 39.450 38.460 -0.224 0.000 1.210 94 Y HN 0.335 nan 8.280 nan 0.000 0.483 95 P HA 0.152 nan 4.420 nan 0.000 0.276 95 P C -1.013 176.254 177.300 -0.054 0.000 1.252 95 P CA -0.500 62.609 63.100 0.015 0.000 0.802 95 P CB 0.520 32.233 31.700 0.022 0.000 1.035 96 F N 0.431 120.288 119.950 -0.155 0.000 2.506 96 F HA 0.361 4.874 4.527 -0.023 0.000 0.351 96 F C 1.315 176.912 175.800 -0.338 0.000 1.136 96 F CA -0.152 57.611 58.000 -0.395 0.000 1.298 96 F CB -0.261 38.571 39.000 -0.279 0.000 1.145 96 F HN 0.240 nan 8.300 nan 0.000 0.593 97 T N -0.266 114.045 114.554 -0.406 0.000 2.916 97 T HA 0.733 5.070 4.350 -0.020 0.000 0.305 97 T C -0.989 173.445 174.700 -0.443 0.000 1.119 97 T CA -0.825 61.130 62.100 -0.241 0.000 1.008 97 T CB 1.446 70.231 68.868 -0.138 0.000 1.129 97 T HN 0.135 nan 8.240 nan 0.000 0.480 98 F N 0.371 120.291 119.950 -0.050 0.000 2.497 98 F HA 0.756 5.269 4.527 -0.024 0.000 0.331 98 F C 1.264 177.089 175.800 0.042 0.000 1.060 98 F CA -0.583 57.432 58.000 0.025 0.000 0.989 98 F CB 1.316 40.332 39.000 0.026 0.000 1.245 98 F HN 1.000 nan 8.300 nan 0.000 0.486 99 G N -0.264 108.716 108.800 0.300 0.000 2.562 99 G HA2 0.392 4.339 3.960 -0.020 0.000 0.275 99 G HA3 0.392 4.339 3.960 -0.020 0.000 0.275 99 G C 0.976 176.071 174.900 0.325 0.000 1.196 99 G CA -0.263 44.975 45.100 0.229 0.000 0.908 99 G HN 0.919 nan 8.290 nan 0.000 0.524 100 G N -0.831 108.099 108.800 0.217 0.000 2.485 100 G HA2 0.383 4.331 3.960 -0.020 0.000 0.221 100 G HA3 0.383 4.331 3.960 -0.020 0.000 0.221 100 G C 1.052 176.083 174.900 0.218 0.000 1.115 100 G CA 1.161 46.382 45.100 0.202 0.000 0.751 100 G HN 2.083 nan 8.290 nan 0.000 0.567 101 G N -2.784 106.095 108.800 0.130 0.000 2.617 101 G HA2 0.263 4.210 3.960 -0.020 0.000 0.686 101 G HA3 0.263 4.210 3.960 -0.020 0.000 0.686 101 G C -0.690 174.159 174.900 -0.086 0.000 1.214 101 G CA -0.318 44.657 45.100 -0.208 0.000 0.796 101 G HN 0.644 nan 8.290 nan 0.000 0.654 102 T N 1.471 115.965 114.554 -0.101 0.000 2.841 102 T HA 0.551 4.889 4.350 -0.020 0.000 0.285 102 T C 0.016 174.731 174.700 0.025 0.000 0.991 102 T CA -0.579 61.533 62.100 0.020 0.000 0.966 102 T CB 1.688 70.612 68.868 0.093 0.000 0.962 102 T HN 0.642 nan 8.240 nan 0.000 0.438 103 K N 2.958 123.371 120.400 0.022 0.000 2.253 103 K HA 0.560 4.868 4.320 -0.020 0.000 0.277 103 K C -0.849 175.791 176.600 0.066 0.000 1.053 103 K CA -0.504 55.791 56.287 0.015 0.000 0.892 103 K CB 0.674 33.186 32.500 0.020 0.000 1.102 103 K HN 0.326 nan 8.250 nan 0.000 0.469 104 V N 4.581 124.543 119.914 0.080 0.000 2.350 104 V HA 0.215 4.323 4.120 -0.020 0.000 0.276 104 V C -0.002 176.213 176.094 0.203 0.000 1.028 104 V CA -0.577 61.801 62.300 0.130 0.000 0.860 104 V CB 1.143 33.078 31.823 0.188 0.000 0.990 104 V HN 0.774 nan 8.190 nan 0.000 0.453 105 E N 4.886 125.239 120.200 0.255 0.000 2.202 105 E HA 0.466 4.804 4.350 -0.020 0.000 0.272 105 E C -1.315 175.442 176.600 0.260 0.000 0.951 105 E CA -0.840 55.785 56.400 0.375 0.000 0.813 105 E CB 1.691 31.613 29.700 0.369 0.000 1.151 105 E HN 0.472 nan 8.360 nan 0.000 0.398 106 I N 3.938 124.644 120.570 0.227 0.000 2.307 106 I HA 0.215 4.373 4.170 -0.020 0.000 0.289 106 I C 0.231 176.364 176.117 0.026 0.000 1.021 106 I CA -0.516 60.839 61.300 0.093 0.000 1.224 106 I CB 0.879 38.894 38.000 0.025 0.000 1.376 106 I HN 0.417 nan 8.210 nan 0.000 0.470 107 K N 7.383 127.811 120.400 0.047 0.000 2.412 107 K HA 0.170 4.477 4.320 -0.020 0.000 0.284 107 K C 0.307 176.792 176.600 -0.191 0.000 1.046 107 K CA -0.014 56.283 56.287 0.017 0.000 0.999 107 K CB 0.786 33.334 32.500 0.080 0.000 0.941 107 K HN 0.662 nan 8.250 nan 0.000 0.474 108 R N 0.031 120.219 120.500 -0.520 0.000 3.018 108 R HA 0.374 4.702 4.340 -0.020 0.000 0.243 108 R C -0.476 175.660 176.300 -0.273 0.000 1.315 108 R CA -0.974 54.872 56.100 -0.422 0.000 1.039 108 R CB 0.267 30.262 30.300 -0.508 0.000 1.315 108 R HN 0.456 nan 8.270 nan 0.000 0.492 109 T N -0.939 113.532 114.554 -0.138 0.000 2.918 109 T HA 0.233 4.571 4.350 -0.020 0.000 0.302 109 T C 0.669 175.419 174.700 0.082 0.000 1.045 109 T CA -0.820 61.276 62.100 -0.006 0.000 1.114 109 T CB 0.872 69.740 68.868 -0.001 0.000 0.965 109 T HN 0.317 nan 8.240 nan 0.000 0.540 110 V N 1.983 122.004 119.914 0.178 0.000 2.814 110 V HA 0.403 4.511 4.120 -0.020 0.000 0.307 110 V C 0.789 177.018 176.094 0.224 0.000 1.089 110 V CA 0.517 62.980 62.300 0.273 0.000 1.212 110 V CB -0.203 31.742 31.823 0.203 0.000 0.912 110 V HN 1.308 nan 8.190 nan 0.000 0.497 111 A N 4.036 127.038 122.820 0.304 0.000 2.459 111 A HA 0.823 5.131 4.320 -0.020 0.000 0.296 111 A C -0.262 177.441 177.584 0.197 0.000 1.039 111 A CA -0.126 52.035 52.037 0.205 0.000 0.698 111 A CB 1.454 20.546 19.000 0.154 0.000 1.261 111 A HN 1.409 nan 8.150 nan 0.000 0.405 112 A N 3.171 126.057 122.820 0.110 0.000 2.354 112 A HA 0.762 5.070 4.320 -0.020 0.000 0.269 112 A C -2.579 174.984 177.584 -0.034 0.000 1.109 112 A CA -1.442 50.605 52.037 0.016 0.000 0.800 112 A CB -0.306 18.715 19.000 0.036 0.000 1.045 112 A HN 0.520 nan 8.150 nan 0.000 0.489 113 P HA 0.198 nan 4.420 nan 0.000 0.271 113 P C -0.501 176.752 177.300 -0.079 0.000 1.216 113 P CA 0.056 63.114 63.100 -0.071 0.000 0.771 113 P CB 0.822 32.338 31.700 -0.307 0.000 0.864 114 S N 1.720 117.403 115.700 -0.030 0.000 2.474 114 S HA 0.245 4.703 4.470 -0.020 0.000 0.276 114 S C 0.142 174.546 174.600 -0.326 0.000 1.227 114 S CA -0.504 57.583 58.200 -0.188 0.000 1.050 114 S CB 0.041 63.199 63.200 -0.070 0.000 0.939 114 S HN 0.147 nan 8.310 nan 0.000 0.490 115 V N 5.209 124.834 119.914 -0.483 0.000 2.394 115 V HA 0.538 4.646 4.120 -0.020 0.000 0.282 115 V C -0.573 175.165 176.094 -0.594 0.000 1.031 115 V CA -0.533 61.544 62.300 -0.372 0.000 0.881 115 V CB 0.294 31.976 31.823 -0.235 0.000 0.982 115 V HN 0.714 nan 8.190 nan 0.000 0.451 116 F N 4.226 124.173 119.950 -0.005 0.000 2.579 116 F HA 0.712 5.227 4.527 -0.020 0.000 0.324 116 F C -0.112 175.650 175.800 -0.063 0.000 1.058 116 F CA -0.814 57.140 58.000 -0.077 0.000 0.944 116 F CB 2.028 40.971 39.000 -0.094 0.000 1.245 116 F HN 0.308 nan 8.300 nan 0.000 0.477 117 I N 1.568 122.141 120.570 0.005 0.000 2.647 117 I HA 0.521 4.678 4.170 -0.020 0.000 0.295 117 I C -1.833 174.185 176.117 -0.165 0.000 1.078 117 I CA -0.714 60.641 61.300 0.093 0.000 1.048 117 I CB 1.699 39.838 38.000 0.233 0.000 1.239 117 I HN 0.439 nan 8.210 nan 0.000 0.421 118 F N 7.897 127.948 119.950 0.169 0.000 2.460 118 F HA 0.511 5.026 4.527 -0.020 0.000 0.341 118 F C -2.144 173.610 175.800 -0.077 0.000 1.130 118 F CA -2.073 55.937 58.000 0.016 0.000 0.962 118 F CB 1.412 40.425 39.000 0.022 0.000 1.171 118 F HN 0.218 nan 8.300 nan 0.000 0.436 119 P HA 0.137 nan 4.420 nan 0.000 0.272 119 P C -2.568 174.632 177.300 -0.166 0.000 1.230 119 P CA -1.311 61.518 63.100 -0.451 0.000 0.788 119 P CB 0.061 31.220 31.700 -0.902 0.000 0.949 120 P HA -0.026 nan 4.420 nan 0.000 0.267 120 P C 0.292 177.516 177.300 -0.128 0.000 1.200 120 P CA 0.313 63.289 63.100 -0.207 0.000 0.772 120 P CB 0.184 31.638 31.700 -0.410 0.000 0.855 121 S N 1.027 116.671 115.700 -0.094 0.000 2.593 121 S HA 0.082 4.540 4.470 -0.020 0.000 0.269 121 S C 0.832 175.402 174.600 -0.049 0.000 1.334 121 S CA -0.343 57.822 58.200 -0.058 0.000 1.015 121 S CB 0.406 63.575 63.200 -0.052 0.000 0.912 121 S HN 0.345 nan 8.310 nan 0.000 0.541 122 D N 0.783 121.167 120.400 -0.026 0.000 2.224 122 D HA -0.036 4.592 4.640 -0.020 0.000 0.205 122 D C 1.739 178.030 176.300 -0.016 0.000 0.965 122 D CA 1.091 55.085 54.000 -0.011 0.000 0.852 122 D CB -0.171 40.629 40.800 -0.000 0.000 0.947 122 D HN 0.760 nan 8.370 nan 0.000 0.494 123 E N 0.391 120.577 120.200 -0.023 0.000 2.106 123 E HA -0.168 4.170 4.350 -0.020 0.000 0.192 123 E C 1.978 178.560 176.600 -0.030 0.000 0.984 123 E CA 0.521 56.907 56.400 -0.024 0.000 0.806 123 E CB 0.022 29.706 29.700 -0.026 0.000 0.750 123 E HN 0.324 nan 8.360 nan 0.000 0.458 124 Q N 0.795 120.568 119.800 -0.044 0.000 2.096 124 Q HA -0.088 4.240 4.340 -0.020 0.000 0.197 124 Q C 2.210 178.179 176.000 -0.051 0.000 0.964 124 Q CA 0.593 56.363 55.803 -0.055 0.000 0.838 124 Q CB 0.088 28.778 28.738 -0.080 0.000 0.906 124 Q HN 0.279 nan 8.270 nan 0.000 0.444 125 L N 0.658 121.851 121.223 -0.049 0.000 2.353 125 L HA -0.171 4.156 4.340 -0.020 0.000 0.220 125 L C 2.121 178.990 176.870 -0.002 0.000 1.133 125 L CA 1.030 55.855 54.840 -0.026 0.000 0.798 125 L CB -0.120 41.941 42.059 0.003 0.000 0.922 125 L HN 0.166 nan 8.230 nan 0.000 0.445 126 K N -0.661 119.735 120.400 -0.007 0.000 2.243 126 K HA -0.043 4.265 4.320 -0.020 0.000 0.201 126 K C 2.230 178.828 176.600 -0.004 0.000 1.051 126 K CA 1.203 57.489 56.287 -0.001 0.000 0.970 126 K CB 0.095 32.593 32.500 -0.002 0.000 0.755 126 K HN 0.305 nan 8.250 nan 0.000 0.465 127 S N -0.489 115.204 115.700 -0.013 0.000 2.489 127 S HA 0.048 4.506 4.470 -0.020 0.000 0.228 127 S C 1.378 175.971 174.600 -0.010 0.000 0.995 127 S CA 0.664 58.856 58.200 -0.013 0.000 0.934 127 S CB 0.249 63.437 63.200 -0.021 0.000 0.771 127 S HN 0.389 nan 8.310 nan 0.000 0.522 128 G N -0.431 108.363 108.800 -0.009 0.000 2.154 128 G HA2 -0.109 3.839 3.960 -0.020 0.000 0.186 128 G HA3 -0.109 3.839 3.960 -0.020 0.000 0.186 128 G C 0.023 174.918 174.900 -0.008 0.000 1.000 128 G CA -0.042 45.058 45.100 -0.001 0.000 0.664 128 G HN 0.674 nan 8.290 nan 0.000 0.513 129 T N -0.019 114.516 114.554 -0.031 0.000 2.900 129 T HA 0.783 5.121 4.350 -0.020 0.000 0.295 129 T C -0.377 174.258 174.700 -0.110 0.000 1.044 129 T CA 0.313 62.382 62.100 -0.053 0.000 0.995 129 T CB 2.059 70.896 68.868 -0.052 0.000 1.072 129 T HN 1.496 nan 8.240 nan 0.000 0.473 130 A N 1.767 124.489 122.820 -0.163 0.000 2.340 130 A HA 0.711 5.019 4.320 -0.020 0.000 0.297 130 A C -0.291 177.108 177.584 -0.307 0.000 1.195 130 A CA -0.643 51.191 52.037 -0.339 0.000 0.769 130 A CB 0.874 19.489 19.000 -0.643 0.000 1.163 130 A HN 0.619 nan 8.150 nan 0.000 0.472 131 S N 1.490 117.033 115.700 -0.262 0.000 2.474 131 S HA 0.483 4.941 4.470 -0.020 0.000 0.321 131 S C -0.150 174.340 174.600 -0.184 0.000 1.080 131 S CA -0.438 57.642 58.200 -0.200 0.000 1.106 131 S CB 1.104 64.228 63.200 -0.126 0.000 0.984 131 S HN 0.583 nan 8.310 nan 0.000 0.464 132 V N 4.235 124.030 119.914 -0.197 0.000 2.407 132 V HA 0.446 4.554 4.120 -0.020 0.000 0.278 132 V C -0.049 176.121 176.094 0.128 0.000 1.037 132 V CA -0.640 61.639 62.300 -0.035 0.000 0.900 132 V CB 1.304 33.089 31.823 -0.064 0.000 0.983 132 V HN 0.603 nan 8.190 nan 0.000 0.459 133 V N 4.117 124.232 119.914 0.335 0.000 2.417 133 V HA 0.371 4.479 4.120 -0.020 0.000 0.291 133 V C -0.124 176.333 176.094 0.605 0.000 1.024 133 V CA -0.457 62.094 62.300 0.418 0.000 0.861 133 V CB 1.744 33.701 31.823 0.224 0.000 0.985 133 V HN 1.027 nan 8.190 nan 0.000 0.436 134 c N 6.939 125.883 118.600 0.573 0.000 2.351 134 c HA 0.808 5.366 4.570 -0.020 0.000 0.326 134 c C -0.519 173.754 174.090 0.304 0.000 1.272 134 c CA -0.561 55.979 56.329 0.351 0.000 1.650 134 c CB 0.516 43.042 42.510 0.027 0.000 2.257 134 c HN 0.817 nan 8.230 nan 0.000 0.505 135 L N 7.391 128.815 121.223 0.334 0.000 2.356 135 L HA 0.693 5.021 4.340 -0.020 0.000 0.277 135 L C -1.120 175.924 176.870 0.289 0.000 0.996 135 L CA -0.195 54.852 54.840 0.347 0.000 0.822 135 L CB 1.354 43.704 42.059 0.485 0.000 1.256 135 L HN 0.618 nan 8.230 nan 0.000 0.413 136 L N 4.506 125.875 121.223 0.245 0.000 2.298 136 L HA 0.524 4.852 4.340 -0.020 0.000 0.284 136 L C -0.551 176.558 176.870 0.398 0.000 1.013 136 L CA -0.598 54.370 54.840 0.213 0.000 0.824 136 L CB 1.338 43.401 42.059 0.007 0.000 1.221 136 L HN 0.637 nan 8.230 nan 0.000 0.418 137 N N 3.449 122.362 118.700 0.356 0.000 2.400 137 N HA 0.283 5.010 4.740 -0.020 0.000 0.288 137 N C -0.402 175.263 175.510 0.260 0.000 1.024 137 N CA -0.232 53.008 53.050 0.318 0.000 0.894 137 N CB 0.782 39.488 38.487 0.366 0.000 1.173 137 N HN 0.462 nan 8.380 nan 0.000 0.487 138 N N 1.860 120.633 118.700 0.123 0.000 2.641 138 N HA -0.219 4.508 4.740 -0.020 0.000 0.267 138 N C -1.321 174.239 175.510 0.084 0.000 1.087 138 N CA 0.991 54.056 53.050 0.024 0.000 0.731 138 N CB -1.509 37.004 38.487 0.043 0.000 0.886 138 N HN 0.503 nan 8.380 nan 0.000 0.547 139 F N -1.283 118.685 119.950 0.029 0.000 2.654 139 F HA 0.874 5.389 4.527 -0.020 0.000 0.334 139 F C -0.495 175.438 175.800 0.222 0.000 1.078 139 F CA -1.339 56.655 58.000 -0.010 0.000 0.986 139 F CB 1.399 40.211 39.000 -0.315 0.000 1.362 139 F HN 0.042 nan 8.300 nan 0.000 0.498 140 Y N 0.969 121.511 120.300 0.405 0.000 2.521 140 Y HA 0.441 4.979 4.550 -0.021 0.000 0.326 140 Y C -2.979 173.240 175.900 0.533 0.000 1.176 140 Y CA -1.977 56.385 58.100 0.435 0.000 1.079 140 Y CB 2.062 40.629 38.460 0.180 0.000 1.341 140 Y HN 0.531 nan 8.280 nan 0.000 0.456 141 P HA 0.146 nan 4.420 nan 0.000 0.282 141 P C 0.036 177.307 177.300 -0.048 0.000 1.286 141 P CA 0.076 62.706 63.100 -0.783 0.000 0.777 141 P CB 0.934 32.334 31.700 -0.500 0.000 1.184 142 R N -0.372 119.992 120.500 -0.228 0.000 2.148 142 R HA -0.047 4.280 4.340 -0.020 0.000 0.223 142 R C 0.572 176.919 176.300 0.079 0.000 1.088 142 R CA 0.749 56.728 56.100 -0.200 0.000 0.985 142 R CB -0.190 29.639 30.300 -0.786 0.000 0.880 142 R HN 0.486 nan 8.270 nan 0.000 0.451 143 E N 0.129 120.323 120.200 -0.010 0.000 2.415 143 E HA 0.199 4.537 4.350 -0.020 0.000 0.263 143 E C -1.124 175.496 176.600 0.033 0.000 0.995 143 E CA 0.425 56.813 56.400 -0.020 0.000 0.915 143 E CB 1.166 30.810 29.700 -0.094 0.000 0.951 143 E HN 0.384 nan 8.360 nan 0.000 0.449 144 A N 3.839 126.661 122.820 0.004 0.000 2.547 144 A HA 0.299 4.607 4.320 -0.020 0.000 0.298 144 A C -1.215 176.332 177.584 -0.061 0.000 1.062 144 A CA -0.793 51.216 52.037 -0.047 0.000 0.748 144 A CB 1.307 20.189 19.000 -0.196 0.000 1.288 144 A HN 0.440 nan 8.150 nan 0.000 0.396 145 K N 1.969 122.325 120.400 -0.074 0.000 2.235 145 K HA 0.614 4.921 4.320 -0.020 0.000 0.266 145 K C -1.414 175.131 176.600 -0.091 0.000 0.980 145 K CA -0.381 55.867 56.287 -0.063 0.000 0.849 145 K CB 1.628 34.096 32.500 -0.055 0.000 1.098 145 K HN 0.988 nan 8.250 nan 0.000 0.445 146 V N 5.133 124.995 119.914 -0.086 0.000 2.443 146 V HA 0.360 4.468 4.120 -0.020 0.000 0.293 146 V C -1.364 174.647 176.094 -0.138 0.000 1.021 146 V CA -0.471 61.740 62.300 -0.149 0.000 0.848 146 V CB 1.629 33.347 31.823 -0.175 0.000 0.998 146 V HN 0.858 nan 8.190 nan 0.000 0.424 147 Q N 5.306 125.006 119.800 -0.167 0.000 2.282 147 Q HA 0.462 4.790 4.340 -0.020 0.000 0.260 147 Q C -1.492 174.412 176.000 -0.159 0.000 0.964 147 Q CA -0.353 55.397 55.803 -0.088 0.000 0.880 147 Q CB 2.519 31.231 28.738 -0.043 0.000 1.286 147 Q HN 0.818 nan 8.270 nan 0.000 0.445 148 W N 2.030 123.333 121.300 0.005 0.000 2.376 148 W HA 0.364 5.011 4.660 -0.021 0.000 0.322 148 W C -0.033 176.470 176.519 -0.026 0.000 1.160 148 W CA -0.314 57.036 57.345 0.009 0.000 1.218 148 W CB 1.056 30.537 29.460 0.035 0.000 1.205 148 W HN 0.216 nan 8.180 nan 0.000 0.559 149 K N 2.556 123.092 120.400 0.226 0.000 2.507 149 K HA 0.472 4.780 4.320 -0.020 0.000 0.252 149 K C -1.464 175.122 176.600 -0.023 0.000 0.943 149 K CA -0.900 55.423 56.287 0.060 0.000 0.808 149 K CB 2.194 34.690 32.500 -0.007 0.000 1.142 149 K HN 0.128 nan 8.250 nan 0.000 0.426 150 V N 3.619 123.439 119.914 -0.158 0.000 2.313 150 V HA 0.103 4.210 4.120 -0.020 0.000 0.278 150 V C -0.228 175.659 176.094 -0.345 0.000 1.017 150 V CA -0.560 61.482 62.300 -0.431 0.000 0.823 150 V CB 0.941 32.381 31.823 -0.639 0.000 1.010 150 V HN 0.864 nan 8.190 nan 0.000 0.443 151 D N 4.647 124.873 120.400 -0.290 0.000 2.723 151 D HA -0.188 4.440 4.640 -0.020 0.000 0.236 151 D C 0.757 176.994 176.300 -0.105 0.000 1.138 151 D CA 1.036 54.942 54.000 -0.156 0.000 0.676 151 D CB -0.865 39.881 40.800 -0.090 0.000 1.069 151 D HN 0.859 nan 8.370 nan 0.000 0.430 152 N N -3.011 115.629 118.700 -0.099 0.000 2.800 152 N HA -0.214 4.514 4.740 -0.020 0.000 0.250 152 N C -0.030 175.446 175.510 -0.056 0.000 1.078 152 N CA 1.341 54.353 53.050 -0.064 0.000 0.804 152 N CB -1.389 37.069 38.487 -0.048 0.000 1.135 152 N HN 0.630 nan 8.380 nan 0.000 0.565 153 A N 0.489 123.263 122.820 -0.076 0.000 2.256 153 A HA 0.596 4.904 4.320 -0.020 0.000 0.317 153 A C 0.338 177.897 177.584 -0.042 0.000 1.318 153 A CA -0.607 51.394 52.037 -0.060 0.000 0.894 153 A CB 0.680 19.634 19.000 -0.077 0.000 1.165 153 A HN 0.257 nan 8.150 nan 0.000 0.525 154 L N 2.439 123.653 121.223 -0.014 0.000 2.525 154 L HA 0.111 4.439 4.340 -0.020 0.000 0.278 154 L C 0.172 177.057 176.870 0.025 0.000 1.218 154 L CA 0.964 55.813 54.840 0.015 0.000 0.878 154 L CB 0.203 42.270 42.059 0.013 0.000 1.127 154 L HN 0.687 nan 8.230 nan 0.000 0.492 155 Q N 3.246 123.088 119.800 0.071 0.000 2.205 155 Q HA 0.578 4.905 4.340 -0.020 0.000 0.249 155 Q C -0.763 175.280 176.000 0.072 0.000 0.948 155 Q CA -0.468 55.374 55.803 0.065 0.000 0.895 155 Q CB 1.744 30.538 28.738 0.093 0.000 1.249 155 Q HN 0.777 nan 8.270 nan 0.000 0.458 156 S N -1.206 114.521 115.700 0.045 0.000 2.533 156 S HA 0.550 5.008 4.470 -0.020 0.000 0.271 156 S C 0.192 174.810 174.600 0.030 0.000 1.143 156 S CA 0.001 58.227 58.200 0.044 0.000 0.891 156 S CB 1.690 64.909 63.200 0.032 0.000 1.105 156 S HN 0.854 nan 8.310 nan 0.000 0.468 157 G N 2.418 111.238 108.800 0.034 0.000 2.175 157 G HA2 -0.279 3.668 3.960 -0.020 0.000 0.265 157 G HA3 -0.279 3.668 3.960 -0.020 0.000 0.265 157 G C 0.066 174.972 174.900 0.010 0.000 0.979 157 G CA 0.742 45.856 45.100 0.022 0.000 0.663 157 G HN 0.891 nan 8.290 nan 0.000 0.533 158 N N -0.347 118.353 118.700 -0.001 0.000 2.351 158 N HA 0.381 5.109 4.740 -0.020 0.000 0.254 158 N C 0.126 175.593 175.510 -0.071 0.000 1.241 158 N CA 0.534 53.564 53.050 -0.033 0.000 0.883 158 N CB 0.244 38.704 38.487 -0.044 0.000 1.202 158 N HN 0.878 nan 8.380 nan 0.000 0.512 159 S N -1.211 114.476 115.700 -0.022 0.000 2.588 159 S HA 0.657 5.115 4.470 -0.020 0.000 0.275 159 S C -1.037 173.597 174.600 0.057 0.000 1.130 159 S CA -0.754 57.442 58.200 -0.006 0.000 0.855 159 S CB 2.396 65.635 63.200 0.066 0.000 1.116 159 S HN 0.130 nan 8.310 nan 0.000 0.472 160 Q N 0.076 119.924 119.800 0.080 0.000 2.421 160 Q HA 0.530 4.858 4.340 -0.020 0.000 0.280 160 Q C -1.511 174.561 176.000 0.120 0.000 1.085 160 Q CA -0.680 55.173 55.803 0.084 0.000 0.807 160 Q CB 2.735 31.503 28.738 0.051 0.000 1.405 160 Q HN 0.763 nan 8.270 nan 0.000 0.419 161 E N 0.649 120.912 120.200 0.105 0.000 2.222 161 E HA 0.518 4.856 4.350 -0.020 0.000 0.267 161 E C -1.380 175.276 176.600 0.092 0.000 0.884 161 E CA -0.576 55.892 56.400 0.114 0.000 0.764 161 E CB 2.376 32.142 29.700 0.110 0.000 1.169 161 E HN 0.284 nan 8.360 nan 0.000 0.413 162 S N 2.201 117.961 115.700 0.099 0.000 2.605 162 S HA 0.381 4.839 4.470 -0.020 0.000 0.308 162 S C -1.195 173.466 174.600 0.103 0.000 1.113 162 S CA -0.682 57.570 58.200 0.086 0.000 1.049 162 S CB 1.386 64.629 63.200 0.071 0.000 1.001 162 S HN 0.328 nan 8.310 nan 0.000 0.480 163 V N 5.141 125.111 119.914 0.094 0.000 2.483 163 V HA 0.639 4.747 4.120 -0.020 0.000 0.295 163 V C 0.383 176.536 176.094 0.099 0.000 1.035 163 V CA -0.049 62.315 62.300 0.107 0.000 0.896 163 V CB 1.663 33.533 31.823 0.079 0.000 0.986 163 V HN 0.936 nan 8.190 nan 0.000 0.447 164 T N 4.966 119.585 114.554 0.109 0.000 2.813 164 T HA 0.223 4.561 4.350 -0.020 0.000 0.297 164 T C -0.113 174.678 174.700 0.150 0.000 1.036 164 T CA -0.259 61.899 62.100 0.096 0.000 1.044 164 T CB 0.323 69.220 68.868 0.049 0.000 0.993 164 T HN 0.829 nan 8.240 nan 0.000 0.535 165 E N 1.852 122.117 120.200 0.108 0.000 2.366 165 E HA 0.073 4.411 4.350 -0.020 0.000 0.266 165 E C 0.238 176.719 176.600 -0.197 0.000 1.051 165 E CA -0.269 56.199 56.400 0.112 0.000 0.884 165 E CB 0.518 30.342 29.700 0.206 0.000 1.006 165 E HN 0.553 nan 8.360 nan 0.000 0.417 166 Q N 1.578 121.028 119.800 -0.584 0.000 2.310 166 Q HA -0.141 4.187 4.340 -0.020 0.000 0.315 166 Q C -0.399 175.069 176.000 -0.886 0.000 1.081 166 Q CA 0.291 55.424 55.803 -1.116 0.000 0.981 166 Q CB 0.452 28.343 28.738 -1.413 0.000 1.184 166 Q HN 0.270 nan 8.270 nan 0.000 0.389 167 D N 1.316 121.359 120.400 -0.594 0.000 2.424 167 D HA 0.020 4.648 4.640 -0.020 0.000 0.244 167 D C -0.054 176.081 176.300 -0.275 0.000 1.134 167 D CA 0.337 54.133 54.000 -0.341 0.000 0.881 167 D CB 0.997 41.646 40.800 -0.252 0.000 1.191 167 D HN 0.507 nan 8.370 nan 0.000 0.445 168 S N 2.370 117.991 115.700 -0.131 0.000 2.603 168 S HA 0.042 4.500 4.470 -0.020 0.000 0.220 168 S C 1.199 175.784 174.600 -0.025 0.000 0.967 168 S CA 0.245 58.432 58.200 -0.022 0.000 0.920 168 S CB 0.280 63.517 63.200 0.063 0.000 0.773 168 S HN 0.431 nan 8.310 nan 0.000 0.529 169 K N 0.897 121.259 120.400 -0.064 0.000 2.353 169 K HA 0.063 4.371 4.320 -0.020 0.000 0.206 169 K C 0.859 177.415 176.600 -0.074 0.000 1.191 169 K CA 0.947 57.204 56.287 -0.050 0.000 0.897 169 K CB 0.096 32.573 32.500 -0.039 0.000 1.283 169 K HN 0.239 nan 8.250 nan 0.000 0.477 170 D N -0.682 119.656 120.400 -0.104 0.000 2.398 170 D HA 0.078 4.705 4.640 -0.020 0.000 0.210 170 D C -0.134 176.057 176.300 -0.183 0.000 1.094 170 D CA 0.039 53.969 54.000 -0.118 0.000 0.839 170 D CB 0.691 41.435 40.800 -0.092 0.000 0.963 170 D HN -0.058 nan 8.370 nan 0.000 0.506 171 S N -1.064 114.496 115.700 -0.233 0.000 3.490 171 S HA -0.174 4.284 4.470 -0.020 0.000 0.301 171 S C 0.495 174.839 174.600 -0.426 0.000 1.233 171 S CA 0.969 58.970 58.200 -0.332 0.000 0.914 171 S CB -2.718 60.303 63.200 -0.298 0.000 1.047 171 S HN 0.853 nan 8.310 nan 0.000 0.602 172 T N -1.085 113.240 114.554 -0.382 0.000 2.944 172 T HA 0.756 5.093 4.350 -0.020 0.000 0.284 172 T C -0.320 174.023 174.700 -0.595 0.000 1.010 172 T CA -0.623 61.258 62.100 -0.365 0.000 1.025 172 T CB 1.072 69.823 68.868 -0.194 0.000 1.079 172 T HN 0.160 nan 8.240 nan 0.000 0.516 173 Y N -0.318 119.718 120.300 -0.440 0.000 2.528 173 Y HA 0.657 5.194 4.550 -0.021 0.000 0.335 173 Y C 0.585 176.007 175.900 -0.797 0.000 1.093 173 Y CA -0.895 56.856 58.100 -0.582 0.000 1.134 173 Y CB 2.307 40.401 38.460 -0.609 0.000 1.253 173 Y HN 0.739 nan 8.280 nan 0.000 0.478 174 S N 2.101 117.678 115.700 -0.204 0.000 2.536 174 S HA 0.678 5.136 4.470 -0.020 0.000 0.287 174 S C -1.576 173.149 174.600 0.207 0.000 1.101 174 S CA -0.764 57.452 58.200 0.027 0.000 0.950 174 S CB 1.612 64.852 63.200 0.067 0.000 1.056 174 S HN 0.593 nan 8.310 nan 0.000 0.481 175 L N 2.480 123.941 121.223 0.397 0.000 2.370 175 L HA 0.873 5.201 4.340 -0.020 0.000 0.266 175 L C -0.772 176.236 176.870 0.230 0.000 1.002 175 L CA -0.319 54.704 54.840 0.306 0.000 0.818 175 L CB 2.024 44.304 42.059 0.369 0.000 1.325 175 L HN 0.769 nan 8.230 nan 0.000 0.418 176 S N 1.699 117.507 115.700 0.181 0.000 2.521 176 S HA 0.661 5.119 4.470 -0.020 0.000 0.295 176 S C -0.890 173.823 174.600 0.190 0.000 1.098 176 S CA -0.573 57.735 58.200 0.180 0.000 0.999 176 S CB 1.811 65.094 63.200 0.139 0.000 1.034 176 S HN 0.649 nan 8.310 nan 0.000 0.483 177 S N 2.082 117.934 115.700 0.254 0.000 2.659 177 S HA 0.606 5.064 4.470 -0.020 0.000 0.312 177 S C -0.907 173.972 174.600 0.465 0.000 1.114 177 S CA -0.449 57.960 58.200 0.349 0.000 1.063 177 S CB 0.776 64.200 63.200 0.372 0.000 0.996 177 S HN 0.808 nan 8.310 nan 0.000 0.478 178 T N 5.578 120.294 114.554 0.270 0.000 2.756 178 T HA 0.381 4.718 4.350 -0.020 0.000 0.290 178 T C -0.540 174.108 174.700 -0.087 0.000 0.985 178 T CA -0.381 61.788 62.100 0.115 0.000 0.955 178 T CB 0.749 69.644 68.868 0.045 0.000 0.930 178 T HN 0.527 nan 8.240 nan 0.000 0.451 179 L N 4.496 125.464 121.223 -0.424 0.000 2.260 179 L HA 0.479 4.806 4.340 -0.020 0.000 0.289 179 L C -0.122 176.534 176.870 -0.358 0.000 1.057 179 L CA 0.299 54.745 54.840 -0.658 0.000 0.811 179 L CB 0.685 41.898 42.059 -1.411 0.000 1.184 179 L HN 0.547 nan 8.230 nan 0.000 0.429 180 T N 6.761 121.182 114.554 -0.221 0.000 2.772 180 T HA 0.612 4.950 4.350 -0.020 0.000 0.288 180 T C -0.240 174.401 174.700 -0.099 0.000 0.994 180 T CA -0.317 61.695 62.100 -0.146 0.000 0.951 180 T CB 0.619 69.430 68.868 -0.095 0.000 0.933 180 T HN 0.429 nan 8.240 nan 0.000 0.447 181 L N 1.929 123.102 121.223 -0.082 0.000 2.301 181 L HA 0.652 4.980 4.340 -0.020 0.000 0.264 181 L C 0.697 177.567 176.870 0.000 0.000 1.016 181 L CA -1.269 53.569 54.840 -0.004 0.000 0.821 181 L CB 1.968 44.080 42.059 0.089 0.000 1.346 181 L HN 0.644 nan 8.230 nan 0.000 0.429 182 S N -0.543 115.181 115.700 0.040 0.000 2.580 182 S HA 0.110 4.568 4.470 -0.020 0.000 0.274 182 S C 0.840 175.490 174.600 0.084 0.000 1.329 182 S CA -0.495 57.729 58.200 0.041 0.000 1.036 182 S CB 1.310 64.537 63.200 0.044 0.000 0.919 182 S HN 0.751 nan 8.310 nan 0.000 0.515 183 K N 1.856 122.296 120.400 0.067 0.000 2.089 183 K HA -0.250 4.058 4.320 -0.020 0.000 0.210 183 K C 2.148 178.847 176.600 0.165 0.000 1.048 183 K CA 1.686 58.046 56.287 0.122 0.000 0.926 183 K CB -0.919 31.628 32.500 0.078 0.000 0.714 183 K HN 0.819 nan 8.250 nan 0.000 0.448 184 A N 1.585 124.468 122.820 0.106 0.000 1.851 184 A HA -0.222 4.086 4.320 -0.020 0.000 0.216 184 A C 1.851 179.498 177.584 0.105 0.000 1.195 184 A CA 2.121 54.209 52.037 0.085 0.000 0.622 184 A CB -0.798 18.234 19.000 0.054 0.000 0.831 184 A HN 0.417 nan 8.150 nan 0.000 0.444 185 D N -1.954 118.527 120.400 0.135 0.000 2.149 185 D HA -0.153 4.475 4.640 -0.020 0.000 0.198 185 D C 1.659 178.146 176.300 0.312 0.000 0.990 185 D CA 1.474 55.586 54.000 0.187 0.000 0.839 185 D CB -0.362 40.552 40.800 0.190 0.000 0.948 185 D HN 0.577 nan 8.370 nan 0.000 0.460 186 Y N 1.780 122.186 120.300 0.177 0.000 2.114 186 Y HA -0.156 4.382 4.550 -0.020 0.000 0.284 186 Y C 1.817 177.864 175.900 0.246 0.000 1.143 186 Y CA 1.655 59.893 58.100 0.231 0.000 1.135 186 Y CB -0.280 38.223 38.460 0.072 0.000 0.980 186 Y HN -0.061 nan 8.280 nan 0.000 0.499 187 E N 0.034 120.249 120.200 0.024 0.000 2.516 187 E HA -0.132 4.205 4.350 -0.020 0.000 0.199 187 E C 1.726 178.272 176.600 -0.091 0.000 1.069 187 E CA 0.377 56.718 56.400 -0.098 0.000 0.876 187 E CB -0.058 29.642 29.700 0.000 0.000 0.843 187 E HN 0.395 nan 8.360 nan 0.000 0.530 188 K N 0.270 120.611 120.400 -0.097 0.000 2.418 188 K HA -0.018 4.290 4.320 -0.020 0.000 0.195 188 K C 0.084 176.369 176.600 -0.526 0.000 1.035 188 K CA 0.458 56.567 56.287 -0.297 0.000 1.003 188 K CB 0.351 32.637 32.500 -0.357 0.000 0.793 188 K HN 0.102 nan 8.250 nan 0.000 0.494 189 H N -1.031 118.016 119.070 -0.039 0.000 2.834 189 H HA 0.180 4.724 4.556 -0.020 0.000 0.369 189 H C -0.073 175.204 175.328 -0.085 0.000 1.174 189 H CA -0.666 55.320 56.048 -0.103 0.000 1.165 189 H CB 2.171 31.798 29.762 -0.225 0.000 1.820 189 H HN -0.143 nan 8.280 nan 0.000 0.558 190 K N 0.667 121.064 120.400 -0.005 0.000 2.218 190 K HA 0.110 4.418 4.320 -0.020 0.000 0.214 190 K C 0.342 176.929 176.600 -0.023 0.000 1.033 190 K CA 0.405 56.691 56.287 -0.002 0.000 0.949 190 K CB 0.429 32.918 32.500 -0.018 0.000 0.993 190 K HN 0.312 nan 8.250 nan 0.000 0.464 191 V N 0.462 120.284 119.914 -0.152 0.000 2.465 191 V HA 0.385 4.493 4.120 -0.020 0.000 0.279 191 V C -1.341 174.509 176.094 -0.408 0.000 1.045 191 V CA -0.663 61.524 62.300 -0.188 0.000 0.938 191 V CB 0.583 32.330 31.823 -0.126 0.000 0.986 191 V HN 0.172 nan 8.190 nan 0.000 0.467 192 Y N 3.800 123.839 120.300 -0.435 0.000 2.328 192 Y HA 0.809 5.347 4.550 -0.020 0.000 0.336 192 Y C 0.430 176.217 175.900 -0.188 0.000 0.960 192 Y CA -0.154 57.751 58.100 -0.326 0.000 1.134 192 Y CB 2.050 40.203 38.460 -0.511 0.000 1.166 192 Y HN 1.079 nan 8.280 nan 0.000 0.464 193 A N 2.064 124.948 122.820 0.106 0.000 2.386 193 A HA 0.682 4.990 4.320 -0.020 0.000 0.311 193 A C -1.468 176.082 177.584 -0.057 0.000 1.068 193 A CA -0.697 51.358 52.037 0.029 0.000 0.743 193 A CB 1.181 20.160 19.000 -0.034 0.000 1.258 193 A HN 0.833 nan 8.150 nan 0.000 0.429 194 c N 2.114 120.571 118.600 -0.238 0.000 2.293 194 c HA 0.664 5.222 4.570 -0.020 0.000 0.323 194 c C -0.176 173.713 174.090 -0.334 0.000 1.240 194 c CA -0.365 55.630 56.329 -0.557 0.000 1.497 194 c CB -0.410 41.667 42.510 -0.722 0.000 2.171 194 c HN 0.907 nan 8.230 nan 0.000 0.465 195 E N 4.783 124.804 120.200 -0.298 0.000 2.109 195 E HA 0.578 4.915 4.350 -0.020 0.000 0.278 195 E C -1.197 175.288 176.600 -0.192 0.000 0.954 195 E CA -0.327 55.957 56.400 -0.193 0.000 0.779 195 E CB 1.261 30.882 29.700 -0.132 0.000 1.093 195 E HN 0.625 nan 8.360 nan 0.000 0.401 196 V N 4.055 123.868 119.914 -0.167 0.000 2.435 196 V HA 0.357 4.465 4.120 -0.020 0.000 0.290 196 V C -0.134 175.893 176.094 -0.113 0.000 1.030 196 V CA -0.568 61.637 62.300 -0.159 0.000 0.881 196 V CB 1.899 33.613 31.823 -0.181 0.000 0.983 196 V HN 0.733 nan 8.190 nan 0.000 0.445 197 T N 4.793 119.289 114.554 -0.097 0.000 2.815 197 T HA 0.508 4.846 4.350 -0.020 0.000 0.289 197 T C -0.854 173.827 174.700 -0.032 0.000 1.000 197 T CA -0.294 61.768 62.100 -0.062 0.000 0.958 197 T CB 0.387 69.217 68.868 -0.064 0.000 0.944 197 T HN 0.790 nan 8.240 nan 0.000 0.442 198 H N 1.747 120.740 119.070 -0.129 0.000 3.016 198 H HA 0.281 4.825 4.556 -0.021 0.000 0.362 198 H C 0.546 175.835 175.328 -0.066 0.000 1.233 198 H CA -0.510 55.461 56.048 -0.129 0.000 1.124 198 H CB 2.203 31.842 29.762 -0.205 0.000 1.850 198 H HN 0.623 nan 8.280 nan 0.000 0.549 199 Q N 1.843 121.243 119.800 -0.666 0.000 2.170 199 Q HA -0.047 4.281 4.340 -0.020 0.000 0.203 199 Q C 1.366 177.365 176.000 -0.001 0.000 0.976 199 Q CA 1.795 57.424 55.803 -0.290 0.000 0.858 199 Q CB -0.248 28.289 28.738 -0.335 0.000 0.907 199 Q HN 0.812 nan 8.270 nan 0.000 0.433 200 G N 0.071 109.049 108.800 0.295 0.000 2.848 200 G HA2 0.110 4.058 3.960 -0.020 0.000 0.208 200 G HA3 0.110 4.058 3.960 -0.020 0.000 0.208 200 G C 0.147 175.134 174.900 0.146 0.000 1.152 200 G CA -0.171 45.084 45.100 0.258 0.000 0.789 200 G HN 0.170 nan 8.290 nan 0.000 0.531 201 L N 1.413 122.707 121.223 0.118 0.000 2.287 201 L HA 0.233 4.561 4.340 -0.020 0.000 0.287 201 L C 1.683 178.563 176.870 0.015 0.000 1.022 201 L CA -0.544 54.322 54.840 0.043 0.000 0.814 201 L CB 1.960 44.031 42.059 0.021 0.000 1.217 201 L HN 0.171 nan 8.230 nan 0.000 0.420 202 S N 0.817 116.521 115.700 0.006 0.000 2.402 202 S HA -0.039 4.418 4.470 -0.020 0.000 0.229 202 S C 0.710 175.303 174.600 -0.012 0.000 1.021 202 S CA 0.530 58.729 58.200 -0.002 0.000 0.974 202 S CB -0.074 63.125 63.200 -0.002 0.000 0.800 202 S HN 0.705 nan 8.310 nan 0.000 0.484 203 S N 0.358 116.048 115.700 -0.017 0.000 2.536 203 S HA 0.636 5.093 4.470 -0.020 0.000 0.271 203 S C -3.522 171.057 174.600 -0.034 0.000 1.134 203 S CA -1.585 56.600 58.200 -0.025 0.000 0.897 203 S CB 0.986 64.171 63.200 -0.024 0.000 1.094 203 S HN 0.009 nan 8.310 nan 0.000 0.473 204 P HA 0.134 nan 4.420 nan 0.000 0.258 204 P C -0.711 176.550 177.300 -0.064 0.000 1.172 204 P CA -0.081 62.986 63.100 -0.055 0.000 0.762 204 P CB 0.197 31.864 31.700 -0.056 0.000 0.764 205 V N 4.714 124.581 119.914 -0.078 0.000 2.546 205 V HA 0.245 4.353 4.120 -0.020 0.000 0.284 205 V C 0.592 176.624 176.094 -0.103 0.000 1.050 205 V CA 0.316 62.563 62.300 -0.088 0.000 0.981 205 V CB 1.375 33.136 31.823 -0.103 0.000 0.990 205 V HN 0.503 nan 8.190 nan 0.000 0.474 206 T N 5.682 120.182 114.554 -0.091 0.000 2.847 206 T HA 0.396 4.734 4.350 -0.020 0.000 0.291 206 T C -0.422 174.231 174.700 -0.078 0.000 0.998 206 T CA -0.773 61.271 62.100 -0.093 0.000 0.967 206 T CB 0.866 69.689 68.868 -0.075 0.000 0.954 206 T HN 0.422 nan 8.240 nan 0.000 0.441 207 K N 2.557 122.905 120.400 -0.087 0.000 2.159 207 K HA 0.769 5.076 4.320 -0.020 0.000 0.266 207 K C 0.003 176.610 176.600 0.011 0.000 0.975 207 K CA -0.539 55.723 56.287 -0.041 0.000 0.865 207 K CB 1.932 34.400 32.500 -0.055 0.000 1.087 207 K HN 0.809 nan 8.250 nan 0.000 0.446 208 S N 1.168 116.912 115.700 0.072 0.000 2.688 208 S HA 0.834 5.292 4.470 -0.020 0.000 0.275 208 S C -1.018 173.729 174.600 0.245 0.000 1.175 208 S CA -0.958 57.307 58.200 0.108 0.000 0.818 208 S CB 1.320 64.529 63.200 0.014 0.000 1.157 208 S HN 0.544 nan 8.310 nan 0.000 0.482 209 F N -1.104 118.934 119.950 0.147 0.000 2.688 209 F HA 0.667 5.182 4.527 -0.020 0.000 0.308 209 F C -1.780 174.124 175.800 0.174 0.000 1.117 209 F CA -1.060 57.022 58.000 0.136 0.000 0.976 209 F CB 0.854 39.934 39.000 0.133 0.000 1.291 209 F HN 0.487 nan 8.300 nan 0.000 0.439 210 N N 2.269 121.156 118.700 0.312 0.000 2.434 210 N HA 0.230 4.957 4.740 -0.020 0.000 0.272 210 N C -0.651 175.084 175.510 0.374 0.000 1.040 210 N CA -0.604 52.577 53.050 0.218 0.000 0.956 210 N CB 1.803 40.371 38.487 0.135 0.000 1.108 210 N HN 0.738 nan 8.380 nan 0.000 0.481 211 R N 1.732 122.421 120.500 0.314 0.000 2.549 211 R HA 0.125 4.453 4.340 -0.020 0.000 0.336 211 R C 0.723 177.136 176.300 0.188 0.000 0.891 211 R CA 0.866 57.144 56.100 0.297 0.000 1.102 211 R CB -0.691 29.650 30.300 0.068 0.000 0.899 211 R HN 0.830 nan 8.270 nan 0.000 0.407 212 G N 0.000 108.919 108.800 0.199 0.000 5.446 212 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 212 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 212 G CA 0.000 45.172 45.100 0.120 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925