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 1rzi_1_I DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.132 176.117 0.025 0.000 1.063 2 I CA 0.000 61.318 61.300 0.030 0.000 1.566 2 I CB 0.000 38.029 38.000 0.048 0.000 1.214 3 Q N 6.932 126.751 119.800 0.031 0.000 2.293 3 Q HA 0.552 4.892 4.340 0.000 0.000 0.251 3 Q C -1.202 174.818 176.000 0.033 0.000 0.930 3 Q CA 0.081 55.905 55.803 0.034 0.000 0.893 3 Q CB 1.184 29.945 28.738 0.038 0.000 1.215 3 Q HN 0.496 nan 8.270 nan 0.000 0.425 4 M N 3.751 123.373 119.600 0.037 0.000 2.018 4 M HA 0.223 4.703 4.480 0.000 0.000 0.311 4 M C -0.882 175.448 176.300 0.052 0.000 0.928 4 M CA -0.245 55.072 55.300 0.028 0.000 0.911 4 M CB 0.844 33.451 32.600 0.011 0.000 1.447 4 M HN 0.601 nan 8.290 nan 0.000 0.407 5 T N 2.994 117.582 114.554 0.056 0.000 3.781 5 T HA 0.130 4.480 4.350 0.000 0.000 0.286 5 T C 0.438 175.186 174.700 0.080 0.000 1.277 5 T CA 0.121 62.261 62.100 0.066 0.000 1.136 5 T CB -0.366 68.540 68.868 0.064 0.000 1.202 5 T HN 0.520 nan 8.240 nan 0.000 0.884 6 Q N 2.084 121.936 119.800 0.086 0.000 2.314 6 Q HA 0.499 4.839 4.340 0.000 0.000 0.259 6 Q C -1.188 174.872 176.000 0.100 0.000 0.951 6 Q CA -0.375 55.497 55.803 0.115 0.000 0.909 6 Q CB 0.740 29.551 28.738 0.122 0.000 1.236 6 Q HN 0.347 nan 8.270 nan 0.000 0.444 7 S N 5.019 120.777 115.700 0.096 0.000 2.603 7 S HA 0.685 5.156 4.470 0.000 0.000 0.274 7 S C -2.678 171.951 174.600 0.050 0.000 1.168 7 S CA -0.599 57.639 58.200 0.063 0.000 0.963 7 S CB 2.095 65.330 63.200 0.058 0.000 1.078 7 S HN 0.707 nan 8.310 nan 0.000 0.477 11 L N 3.273 124.543 121.223 0.079 0.000 2.751 11 L HA 0.450 4.790 4.340 0.000 0.000 0.261 11 L C -0.553 176.395 176.870 0.131 0.000 0.927 11 L CA -0.210 54.679 54.840 0.083 0.000 0.968 11 L CB 1.950 44.045 42.059 0.060 0.000 1.432 11 L HN 0.786 nan 8.230 nan 0.000 0.439 12 S N 2.153 117.934 115.700 0.135 0.000 2.707 12 S HA 0.991 5.461 4.470 0.000 0.000 0.276 12 S C -0.208 174.500 174.600 0.179 0.000 1.179 12 S CA 0.121 58.436 58.200 0.191 0.000 0.992 12 S CB 1.993 65.313 63.200 0.199 0.000 1.030 12 S HN 0.907 nan 8.310 nan 0.000 0.554 13 A N 0.516 123.462 122.820 0.211 0.000 2.529 13 A HA 0.532 4.852 4.320 0.000 0.000 0.300 13 A C -0.604 177.106 177.584 0.210 0.000 0.942 13 A CA -0.792 51.349 52.037 0.173 0.000 0.614 13 A CB -0.182 18.902 19.000 0.140 0.000 1.367 13 A HN 0.585 nan 8.150 nan 0.000 0.443 14 S N -0.927 114.857 115.700 0.140 0.000 2.719 14 S HA 0.706 5.176 4.470 0.000 0.000 0.285 14 S C 0.371 175.085 174.600 0.190 0.000 1.137 14 S CA -0.416 57.860 58.200 0.127 0.000 1.012 14 S CB 1.213 64.439 63.200 0.044 0.000 1.134 14 S HN 1.101 nan 8.310 nan 0.000 0.544 15 V N 1.280 121.282 119.914 0.146 0.000 2.924 15 V HA 0.433 4.553 4.120 0.000 0.000 0.305 15 V C 1.620 177.747 176.094 0.055 0.000 1.073 15 V CA 1.213 63.595 62.300 0.137 0.000 1.098 15 V CB 0.281 32.167 31.823 0.105 0.000 1.000 15 V HN 1.221 nan 8.190 nan 0.000 0.484 16 G N 3.286 112.100 108.800 0.023 0.000 2.451 16 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 16 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 16 G C 0.117 174.998 174.900 -0.031 0.000 1.033 16 G CA 0.507 45.599 45.100 -0.013 0.000 0.633 16 G HN 0.742 nan 8.290 nan 0.000 0.537 17 D N 0.466 120.858 120.400 -0.013 0.000 2.515 17 D HA 0.348 4.988 4.640 0.000 0.000 0.232 17 D C 0.977 177.236 176.300 -0.068 0.000 1.157 17 D CA 0.286 54.270 54.000 -0.025 0.000 0.871 17 D CB 0.360 41.162 40.800 0.004 0.000 1.200 17 D HN 0.536 nan 8.370 nan 0.000 0.466 18 R N 0.911 121.365 120.500 -0.076 0.000 2.410 18 R HA 0.543 4.883 4.340 0.000 0.000 0.288 18 R C -1.272 174.951 176.300 -0.128 0.000 1.051 18 R CA -0.547 55.485 56.100 -0.113 0.000 1.021 18 R CB 0.676 30.918 30.300 -0.096 0.000 1.032 18 R HN 0.197 nan 8.270 nan 0.000 0.481 19 V N 2.620 122.422 119.914 -0.187 0.000 2.808 19 V HA 0.357 4.477 4.120 0.000 0.000 0.308 19 V C -0.936 175.011 176.094 -0.245 0.000 1.099 19 V CA -0.723 61.460 62.300 -0.195 0.000 0.920 19 V CB 2.628 34.322 31.823 -0.214 0.000 1.014 19 V HN 0.884 nan 8.190 nan 0.000 0.425 20 T N 5.213 119.652 114.554 -0.193 0.000 2.991 20 T HA 0.565 4.915 4.350 0.000 0.000 0.347 20 T C -0.274 174.328 174.700 -0.164 0.000 1.122 20 T CA -0.137 61.844 62.100 -0.197 0.000 1.062 20 T CB 0.542 69.335 68.868 -0.126 0.000 1.043 20 T HN 0.360 nan 8.240 nan 0.000 0.491 21 I N 2.993 123.413 120.570 -0.249 0.000 2.581 21 I HA 0.460 4.630 4.170 0.000 0.000 0.288 21 I C 0.884 176.994 176.117 -0.012 0.000 1.047 21 I CA -0.082 61.127 61.300 -0.152 0.000 1.374 21 I CB 1.327 39.167 38.000 -0.267 0.000 1.423 21 I HN 0.557 nan 8.210 nan 0.000 0.549 22 T N 4.519 119.169 114.554 0.160 0.000 2.903 22 T HA 0.480 4.830 4.350 0.000 0.000 0.299 22 T C -1.202 173.710 174.700 0.354 0.000 1.093 22 T CA -0.620 61.661 62.100 0.302 0.000 1.002 22 T CB 1.594 70.572 68.868 0.182 0.000 1.127 22 T HN 0.728 nan 8.240 nan 0.000 0.488 23 c N 3.484 122.310 118.600 0.377 0.000 2.563 23 c HA 0.852 5.422 4.570 0.000 0.000 0.314 23 c C -0.585 173.628 174.090 0.205 0.000 1.199 23 c CA -0.574 55.873 56.329 0.197 0.000 1.564 23 c CB 0.712 43.198 42.510 -0.040 0.000 2.173 23 c HN 1.118 nan 8.230 nan 0.000 0.485 24 R N 3.244 123.829 120.500 0.142 0.000 2.476 24 R HA 0.661 5.002 4.340 0.000 0.000 0.305 24 R C -0.344 176.022 176.300 0.110 0.000 0.965 24 R CA -0.160 56.036 56.100 0.160 0.000 0.867 24 R CB 1.799 32.171 30.300 0.121 0.000 1.176 24 R HN 0.938 nan 8.270 nan 0.000 0.447 25 A N 1.345 124.250 122.820 0.142 0.000 2.340 25 A HA 0.186 4.506 4.320 0.000 0.000 0.268 25 A C 1.100 178.736 177.584 0.086 0.000 1.100 25 A CA -0.130 51.959 52.037 0.088 0.000 0.803 25 A CB 0.819 19.889 19.000 0.117 0.000 1.043 25 A HN 0.897 nan 8.150 nan 0.000 0.488 26 S N 0.999 116.738 115.700 0.065 0.000 2.461 26 S HA 0.064 4.534 4.470 0.000 0.000 0.228 26 S C 0.514 175.153 174.600 0.065 0.000 1.005 26 S CA 0.726 58.962 58.200 0.060 0.000 0.942 26 S CB -0.164 63.065 63.200 0.050 0.000 0.776 26 S HN 0.743 nan 8.310 nan 0.000 0.514 27 Q N 0.707 120.554 119.800 0.080 0.000 2.340 27 Q HA 0.457 4.797 4.340 0.000 0.000 0.276 27 Q C -1.217 174.844 176.000 0.102 0.000 1.048 27 Q CA -0.510 55.346 55.803 0.089 0.000 0.832 27 Q CB 2.002 30.802 28.738 0.103 0.000 1.373 27 Q HN 0.183 nan 8.270 nan 0.000 0.409 28 S N 1.492 117.240 115.700 0.080 0.000 2.626 28 S HA 0.011 4.481 4.470 0.000 0.000 0.303 28 S C 0.658 175.223 174.600 -0.059 0.000 1.256 28 S CA 0.329 58.545 58.200 0.026 0.000 1.069 28 S CB -0.021 63.181 63.200 0.004 0.000 0.807 28 S HN 0.583 nan 8.310 nan 0.000 0.500 29 I N 2.578 123.042 120.570 -0.178 0.000 4.147 29 I HA 0.346 4.516 4.170 0.000 0.000 0.329 29 I C 0.818 176.487 176.117 -0.748 0.000 1.424 29 I CA 0.009 61.002 61.300 -0.511 0.000 1.127 29 I CB -0.109 37.888 38.000 -0.005 0.000 1.128 29 I HN 0.712 nan 8.210 nan 0.000 0.417 30 S N 2.226 117.652 115.700 -0.457 0.000 4.158 30 S HA -0.301 4.169 4.470 0.000 0.000 0.578 30 S C 0.838 175.426 174.600 -0.019 0.000 1.866 30 S CA 1.787 59.840 58.200 -0.245 0.000 4.250 30 S CB -1.598 61.435 63.200 -0.277 0.000 0.204 30 S HN 0.777 nan 8.310 nan 0.000 0.455 31 S N -0.057 115.641 115.700 -0.005 0.000 2.968 31 S HA 0.324 4.794 4.470 0.000 0.000 0.243 31 S C -0.958 173.648 174.600 0.011 0.000 0.799 31 S CA -0.286 57.980 58.200 0.110 0.000 1.101 31 S CB 0.367 63.560 63.200 -0.012 0.000 1.313 31 S HN 0.553 nan 8.310 nan 0.000 0.521 32 Y N 2.661 122.978 120.300 0.029 0.000 2.735 32 Y HA 0.441 4.991 4.550 0.001 0.000 0.354 32 Y C -0.005 175.805 175.900 -0.150 0.000 1.288 32 Y CA -0.341 57.755 58.100 -0.007 0.000 1.836 32 Y CB 0.232 38.733 38.460 0.068 0.000 1.920 32 Y HN 0.250 nan 8.280 nan 0.000 0.438 33 L N 3.660 124.838 121.223 -0.075 0.000 2.381 33 L HA 0.525 4.865 4.340 0.000 0.000 0.274 33 L C -1.456 175.277 176.870 -0.228 0.000 0.988 33 L CA -0.418 54.221 54.840 -0.335 0.000 0.824 33 L CB 1.425 43.016 42.059 -0.781 0.000 1.263 33 L HN 0.465 nan 8.230 nan 0.000 0.410 34 N N 3.756 122.277 118.700 -0.299 0.000 2.240 34 N HA 0.412 5.152 4.740 0.000 0.000 0.302 34 N C -1.593 173.681 175.510 -0.395 0.000 1.106 34 N CA -0.385 52.516 53.050 -0.249 0.000 0.778 34 N CB 1.736 40.099 38.487 -0.206 0.000 1.431 34 N HN 0.453 nan 8.380 nan 0.000 0.479 35 W N 0.758 121.959 121.300 -0.165 0.000 2.551 35 W HA 0.475 5.135 4.660 0.000 0.000 0.330 35 W C -0.660 175.729 176.519 -0.217 0.000 1.063 35 W CA -0.509 56.812 57.345 -0.040 0.000 1.222 35 W CB 0.989 30.505 29.460 0.093 0.000 1.349 35 W HN 0.376 nan 8.180 nan 0.000 0.536 36 Y N 1.604 122.187 120.300 0.473 0.000 2.391 36 Y HA 0.278 4.829 4.550 0.001 0.000 0.341 36 Y C 0.190 176.248 175.900 0.264 0.000 0.965 36 Y CA -1.224 57.043 58.100 0.278 0.000 1.067 36 Y CB 1.920 40.444 38.460 0.106 0.000 1.199 36 Y HN 0.304 nan 8.280 nan 0.000 0.450 37 Q N 3.086 123.044 119.800 0.264 0.000 2.214 37 Q HA 0.523 4.863 4.340 0.000 0.000 0.251 37 Q C -1.358 174.645 176.000 0.006 0.000 0.936 37 Q CA -0.712 55.090 55.803 -0.002 0.000 0.894 37 Q CB 2.152 30.833 28.738 -0.094 0.000 1.252 37 Q HN 0.844 nan 8.270 nan 0.000 0.448 38 Q N 1.703 121.460 119.800 -0.071 0.000 2.482 38 Q HA 0.484 4.824 4.340 0.000 0.000 0.286 38 Q C -1.913 174.067 176.000 -0.033 0.000 1.007 38 Q CA -0.643 55.155 55.803 -0.008 0.000 0.801 38 Q CB 2.076 30.867 28.738 0.088 0.000 1.455 38 Q HN 0.599 nan 8.270 nan 0.000 0.398 39 K N 1.602 121.999 120.400 -0.006 0.000 2.495 39 K HA 0.528 4.848 4.320 0.000 0.000 0.268 39 K C -2.747 173.865 176.600 0.021 0.000 1.008 39 K CA -2.202 54.090 56.287 0.008 0.000 0.882 39 K CB 1.823 34.329 32.500 0.010 0.000 1.443 39 K HN 0.407 nan 8.250 nan 0.000 0.447 40 P HA -0.032 nan 4.420 nan 0.000 0.257 40 P C 0.283 177.595 177.300 0.020 0.000 1.189 40 P CA 1.242 64.360 63.100 0.030 0.000 0.780 40 P CB -0.040 31.682 31.700 0.036 0.000 0.772 41 G N 1.923 110.732 108.800 0.015 0.000 2.153 41 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 41 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 41 G C 0.010 174.911 174.900 0.001 0.000 0.994 41 G CA -0.144 44.960 45.100 0.007 0.000 0.698 41 G HN 0.470 nan 8.290 nan 0.000 0.521 42 K N 0.126 120.525 120.400 -0.002 0.000 2.378 42 K HA 0.619 4.939 4.320 0.000 0.000 0.252 42 K C 0.536 177.125 176.600 -0.020 0.000 0.931 42 K CA -0.927 55.356 56.287 -0.007 0.000 0.794 42 K CB 2.434 34.933 32.500 -0.002 0.000 1.181 42 K HN 0.099 nan 8.250 nan 0.000 0.425 43 V N 3.673 123.572 119.914 -0.025 0.000 3.083 43 V HA -0.061 4.059 4.120 0.000 0.000 0.303 43 V C -1.868 174.201 176.094 -0.041 0.000 1.151 43 V CA -0.461 61.814 62.300 -0.040 0.000 1.275 43 V CB 0.077 31.882 31.823 -0.031 0.000 0.950 43 V HN 0.603 nan 8.190 nan 0.000 0.506 44 P HA 0.242 nan 4.420 nan 0.000 0.272 44 P C -0.987 176.333 177.300 0.033 0.000 1.223 44 P CA -0.171 62.899 63.100 -0.050 0.000 0.784 44 P CB 0.426 32.014 31.700 -0.186 0.000 0.923 45 K N 2.281 122.740 120.400 0.098 0.000 2.292 45 K HA 0.398 4.719 4.320 0.000 0.000 0.257 45 K C -0.979 175.756 176.600 0.225 0.000 0.940 45 K CA -0.961 55.392 56.287 0.110 0.000 0.811 45 K CB 0.894 33.413 32.500 0.031 0.000 1.120 45 K HN 0.253 nan 8.250 nan 0.000 0.428 46 L N 5.571 126.931 121.223 0.230 0.000 2.410 46 L HA 0.159 4.499 4.340 0.000 0.000 0.273 46 L C -0.016 176.895 176.870 0.068 0.000 1.152 46 L CA 0.556 55.504 54.840 0.181 0.000 0.855 46 L CB 0.535 42.692 42.059 0.164 0.000 1.129 46 L HN 0.863 nan 8.230 nan 0.000 0.463 47 L N 4.780 126.024 121.223 0.035 0.000 2.435 47 L HA 0.373 4.713 4.340 0.000 0.000 0.195 47 L C 0.172 177.115 176.870 0.122 0.000 1.072 47 L CA 0.153 55.023 54.840 0.051 0.000 0.833 47 L CB 0.208 42.330 42.059 0.105 0.000 1.081 47 L HN 0.473 nan 8.230 nan 0.000 0.485 48 I N -0.910 119.765 120.570 0.175 0.000 2.769 48 I HA 0.271 4.441 4.170 0.000 0.000 0.298 48 I C -1.438 174.790 176.117 0.185 0.000 1.128 48 I CA -0.875 60.538 61.300 0.190 0.000 1.031 48 I CB 2.535 40.707 38.000 0.286 0.000 1.235 48 I HN -0.033 nan 8.210 nan 0.000 0.423 49 Y N 3.012 123.335 120.300 0.039 0.000 2.576 49 Y HA 0.787 5.337 4.550 -0.000 0.000 0.346 49 Y C 0.615 176.528 175.900 0.022 0.000 1.018 49 Y CA -0.525 57.577 58.100 0.002 0.000 1.050 49 Y CB 1.612 40.072 38.460 0.000 0.000 1.280 49 Y HN 0.750 nan 8.280 nan 0.000 0.474 50 A N 1.244 124.125 122.820 0.100 0.000 3.930 50 A HA -0.061 4.259 4.320 0.000 0.000 0.267 50 A C 1.580 179.171 177.584 0.011 0.000 0.971 50 A CA 2.619 54.657 52.037 0.000 0.000 1.197 50 A CB -2.322 16.639 19.000 -0.065 0.000 1.073 50 A HN 2.856 nan 8.150 nan 0.000 0.871 51 A N -3.433 119.416 122.820 0.049 0.000 3.469 51 A HA 0.104 4.425 4.320 0.000 0.000 0.244 51 A C 1.813 179.488 177.584 0.151 0.000 1.181 51 A CA 2.562 54.705 52.037 0.178 0.000 1.418 51 A CB -2.187 17.016 19.000 0.339 0.000 1.060 51 A HN 2.738 nan 8.150 nan 0.000 0.897 52 S N -0.854 114.851 115.700 0.008 0.000 3.330 52 S HA 0.373 4.843 4.470 0.000 0.000 0.259 52 S C 0.815 175.344 174.600 -0.119 0.000 1.095 52 S CA 1.452 59.636 58.200 -0.025 0.000 0.841 52 S CB -0.753 62.423 63.200 -0.040 0.000 0.890 52 S HN 2.246 nan 8.310 nan 0.000 0.446 53 S N 3.859 119.395 115.700 -0.273 0.000 2.537 53 S HA 0.455 4.925 4.470 0.000 0.000 0.286 53 S C -0.157 174.151 174.600 -0.486 0.000 1.299 53 S CA -0.612 57.330 58.200 -0.428 0.000 1.067 53 S CB 0.169 62.953 63.200 -0.694 0.000 0.864 53 S HN 0.625 nan 8.310 nan 0.000 0.494 54 L N 2.662 123.761 121.223 -0.207 0.000 2.371 54 L HA 0.462 4.802 4.340 0.000 0.000 0.272 54 L C 0.195 177.145 176.870 0.133 0.000 1.124 54 L CA -0.013 54.807 54.840 -0.033 0.000 0.816 54 L CB 0.912 42.986 42.059 0.026 0.000 1.129 54 L HN 0.965 nan 8.230 nan 0.000 0.448 55 Q N 2.465 122.409 119.800 0.241 0.000 2.417 55 Q HA 0.248 4.588 4.340 0.000 0.000 0.241 55 Q C -0.213 175.891 176.000 0.172 0.000 1.008 55 Q CA 0.373 56.378 55.803 0.336 0.000 0.901 55 Q CB 0.898 29.769 28.738 0.222 0.000 1.259 55 Q HN 0.795 nan 8.270 nan 0.000 0.489 56 S N 1.611 117.390 115.700 0.132 0.000 2.562 56 S HA 0.412 4.883 4.470 0.000 0.000 0.281 56 S C 0.604 175.231 174.600 0.045 0.000 1.333 56 S CA 0.703 58.949 58.200 0.076 0.000 1.052 56 S CB -0.351 62.881 63.200 0.053 0.000 0.884 56 S HN 1.307 nan 8.310 nan 0.000 0.506 57 G N 2.378 111.199 108.800 0.036 0.000 2.160 57 G HA2 -0.186 3.774 3.960 0.000 0.000 0.251 57 G HA3 -0.186 3.774 3.960 0.000 0.000 0.251 57 G C -0.133 174.771 174.900 0.006 0.000 1.008 57 G CA 0.212 45.324 45.100 0.020 0.000 0.724 57 G HN 1.056 nan 8.290 nan 0.000 0.514 58 V N 0.575 120.494 119.914 0.009 0.000 2.540 58 V HA 0.515 4.635 4.120 0.000 0.000 0.302 58 V C -1.430 174.678 176.094 0.024 0.000 1.035 58 V CA -1.755 60.529 62.300 -0.026 0.000 0.873 58 V CB 1.897 33.681 31.823 -0.064 0.000 0.992 58 V HN 0.131 nan 8.190 nan 0.000 0.428 59 P HA -0.011 nan 4.420 nan 0.000 0.269 59 P C 0.639 178.039 177.300 0.167 0.000 1.205 59 P CA 0.193 63.368 63.100 0.126 0.000 0.780 59 P CB 0.380 32.201 31.700 0.202 0.000 0.858 60 S N 0.855 116.621 115.700 0.111 0.000 2.710 60 S HA 0.018 4.488 4.470 0.000 0.000 0.224 60 S C 1.113 175.741 174.600 0.047 0.000 0.948 60 S CA -0.234 58.010 58.200 0.074 0.000 0.949 60 S CB -0.630 62.591 63.200 0.035 0.000 0.778 60 S HN 0.522 nan 8.310 nan 0.000 0.498 61 R N -0.787 119.757 120.500 0.074 0.000 2.265 61 R HA 0.325 4.665 4.340 0.000 0.000 0.194 61 R C -0.580 175.572 176.300 -0.248 0.000 0.931 61 R CA -0.212 55.831 56.100 -0.095 0.000 1.032 61 R CB -0.271 29.941 30.300 -0.147 0.000 0.980 61 R HN 0.363 nan 8.270 nan 0.000 0.497 62 F N 2.633 122.527 119.950 -0.094 0.000 2.410 62 F HA 0.296 4.823 4.527 -0.001 0.000 0.348 62 F C 0.326 176.055 175.800 -0.119 0.000 1.106 62 F CA -0.373 57.547 58.000 -0.134 0.000 1.163 62 F CB 1.701 40.648 39.000 -0.089 0.000 1.129 62 F HN 0.048 nan 8.300 nan 0.000 0.516 63 S N 1.589 117.247 115.700 -0.070 0.000 2.720 63 S HA 0.629 5.099 4.470 0.000 0.000 0.278 63 S C -0.482 174.086 174.600 -0.053 0.000 1.172 63 S CA -0.950 57.221 58.200 -0.049 0.000 1.019 63 S CB 0.945 64.103 63.200 -0.070 0.000 1.049 63 S HN 0.948 nan 8.310 nan 0.000 0.483 64 G N 2.189 111.005 108.800 0.027 0.000 2.378 64 G HA2 0.500 4.460 3.960 0.000 0.000 0.255 64 G HA3 0.500 4.460 3.960 0.000 0.000 0.255 64 G C -0.338 174.622 174.900 0.100 0.000 1.270 64 G CA -0.241 44.941 45.100 0.137 0.000 0.876 64 G HN 0.809 nan 8.290 nan 0.000 0.521 65 S N -0.429 115.364 115.700 0.155 0.000 2.661 65 S HA 0.940 5.410 4.470 0.000 0.000 0.285 65 S C 0.320 174.974 174.600 0.089 0.000 1.138 65 S CA 0.259 58.503 58.200 0.074 0.000 0.855 65 S CB 1.803 65.014 63.200 0.018 0.000 1.136 65 S HN 2.093 nan 8.310 nan 0.000 0.484 66 G N 0.854 109.614 108.800 -0.066 0.000 2.712 66 G HA2 0.313 4.273 3.960 0.000 0.000 0.683 66 G HA3 0.313 4.273 3.960 0.000 0.000 0.683 66 G C -0.637 173.973 174.900 -0.484 0.000 1.320 66 G CA -0.256 44.666 45.100 -0.297 0.000 0.847 66 G HN 1.927 nan 8.290 nan 0.000 0.553 67 S N -0.951 114.258 115.700 -0.818 0.000 2.578 67 S HA 0.852 5.322 4.470 0.000 0.000 0.285 67 S C 1.047 175.283 174.600 -0.608 0.000 1.126 67 S CA 0.722 58.546 58.200 -0.627 0.000 0.878 67 S CB 1.277 64.314 63.200 -0.271 0.000 1.091 67 S HN 3.235 nan 8.310 nan 0.000 0.450 68 G N 2.432 111.034 108.800 -0.330 0.000 4.163 68 G HA2 -0.336 3.624 3.960 0.000 0.000 0.300 68 G HA3 -0.336 3.624 3.960 0.000 0.000 0.300 68 G C 0.901 175.832 174.900 0.052 0.000 1.488 68 G CA 1.412 46.433 45.100 -0.132 0.000 1.052 68 G HN 2.181 nan 8.290 nan 0.000 0.687 69 T N -2.423 112.109 114.554 -0.036 0.000 3.075 69 T HA 0.353 4.703 4.350 0.000 0.000 0.251 69 T C 0.343 175.192 174.700 0.247 0.000 0.979 69 T CA 0.921 63.153 62.100 0.220 0.000 1.033 69 T CB 0.434 69.366 68.868 0.108 0.000 1.104 69 T HN 0.436 nan 8.240 nan 0.000 0.473 70 D N 1.496 121.869 120.400 -0.044 0.000 2.350 70 D HA 0.596 5.237 4.640 0.000 0.000 0.249 70 D C -1.078 175.136 176.300 -0.143 0.000 1.119 70 D CA 0.083 54.093 54.000 0.017 0.000 0.886 70 D CB 0.645 41.418 40.800 -0.046 0.000 1.195 70 D HN 0.232 nan 8.370 nan 0.000 0.437 71 F N -0.144 119.856 119.950 0.085 0.000 2.626 71 F HA 0.457 4.984 4.527 -0.000 0.000 0.311 71 F C 0.365 176.315 175.800 0.250 0.000 1.088 71 F CA -0.633 57.453 58.000 0.144 0.000 0.949 71 F CB 2.435 41.503 39.000 0.113 0.000 1.322 71 F HN -0.040 nan 8.300 nan 0.000 0.461 72 T N 2.539 117.382 114.554 0.482 0.000 2.956 72 T HA 0.622 4.973 4.350 0.000 0.000 0.312 72 T C -2.118 172.654 174.700 0.120 0.000 1.151 72 T CA -0.439 61.834 62.100 0.288 0.000 1.024 72 T CB 1.668 70.588 68.868 0.086 0.000 1.140 72 T HN 0.461 nan 8.240 nan 0.000 0.473 73 L N 3.009 124.040 121.223 -0.320 0.000 2.362 73 L HA 0.909 5.250 4.340 0.000 0.000 0.271 73 L C -0.879 175.674 176.870 -0.528 0.000 1.002 73 L CA 0.002 54.382 54.840 -0.768 0.000 0.818 73 L CB 1.958 42.925 42.059 -1.820 0.000 1.298 73 L HN 0.674 nan 8.230 nan 0.000 0.420 74 T N 5.812 120.088 114.554 -0.463 0.000 2.971 74 T HA 0.612 4.962 4.350 0.000 0.000 0.304 74 T C -0.618 173.784 174.700 -0.498 0.000 1.038 74 T CA -0.183 61.676 62.100 -0.401 0.000 1.007 74 T CB 1.210 69.925 68.868 -0.256 0.000 1.055 74 T HN 0.470 nan 8.240 nan 0.000 0.451 75 I N 2.092 122.340 120.570 -0.538 0.000 2.382 75 I HA 0.301 4.471 4.170 0.000 0.000 0.285 75 I C 1.438 177.327 176.117 -0.380 0.000 1.007 75 I CA -0.549 60.371 61.300 -0.632 0.000 1.142 75 I CB 1.766 39.278 38.000 -0.813 0.000 1.289 75 I HN 0.632 nan 8.210 nan 0.000 0.453 76 S N 3.221 118.744 115.700 -0.294 0.000 2.419 76 S HA -0.077 4.393 4.470 0.000 0.000 0.235 76 S C 0.862 175.370 174.600 -0.153 0.000 1.019 76 S CA 1.321 59.409 58.200 -0.187 0.000 0.982 76 S CB 0.044 63.161 63.200 -0.139 0.000 0.789 76 S HN 0.661 nan 8.310 nan 0.000 0.490 77 S N 0.571 116.170 115.700 -0.169 0.000 2.446 77 S HA 0.361 4.831 4.470 0.000 0.000 0.230 77 S C -1.374 173.145 174.600 -0.134 0.000 1.051 77 S CA -0.686 57.443 58.200 -0.118 0.000 1.113 77 S CB 0.645 63.801 63.200 -0.072 0.000 1.184 77 S HN 0.261 nan 8.310 nan 0.000 0.435 78 L N 4.854 125.985 121.223 -0.152 0.000 2.654 78 L HA 0.167 4.507 4.340 0.000 0.000 0.271 78 L C 0.414 177.240 176.870 -0.074 0.000 1.169 78 L CA 1.113 55.839 54.840 -0.190 0.000 0.947 78 L CB 0.169 42.088 42.059 -0.234 0.000 1.232 78 L HN 0.585 nan 8.230 nan 0.000 0.486 79 Q N 7.540 127.305 119.800 -0.058 0.000 2.259 79 Q HA 0.263 4.603 4.340 0.000 0.000 0.249 79 Q C -1.468 174.614 176.000 0.137 0.000 0.914 79 Q CA -1.775 54.059 55.803 0.052 0.000 0.904 79 Q CB 0.816 29.595 28.738 0.068 0.000 1.213 79 Q HN 0.415 nan 8.270 nan 0.000 0.428 80 P HA -0.272 nan 4.420 nan 0.000 0.215 80 P C 0.916 178.458 177.300 0.402 0.000 1.163 80 P CA 1.750 65.088 63.100 0.398 0.000 0.894 80 P CB 0.140 31.957 31.700 0.196 0.000 0.791 81 E N 0.064 120.394 120.200 0.217 0.000 2.463 81 E HA -0.184 4.166 4.350 0.000 0.000 0.201 81 E C 0.776 177.480 176.600 0.172 0.000 1.045 81 E CA 1.010 57.516 56.400 0.177 0.000 0.872 81 E CB -1.116 28.652 29.700 0.113 0.000 0.797 81 E HN 0.270 nan 8.360 nan 0.000 0.538 82 D N 0.272 120.753 120.400 0.136 0.000 2.363 82 D HA 0.017 4.657 4.640 0.000 0.000 0.226 82 D C -0.438 175.843 176.300 -0.033 0.000 1.020 82 D CA 0.179 54.234 54.000 0.092 0.000 0.892 82 D CB -0.357 40.446 40.800 0.005 0.000 0.900 82 D HN 0.165 nan 8.370 nan 0.000 0.531 83 F N 0.960 120.998 119.950 0.146 0.000 2.434 83 F HA 0.432 4.959 4.527 0.000 0.000 0.358 83 F C 0.914 176.758 175.800 0.073 0.000 1.136 83 F CA -0.349 57.725 58.000 0.124 0.000 1.157 83 F CB 0.713 39.762 39.000 0.083 0.000 1.167 83 F HN -0.160 nan 8.300 nan 0.000 0.539 84 A N 1.865 124.768 122.820 0.138 0.000 3.865 84 A HA 0.827 5.147 4.320 0.000 0.000 0.284 84 A C -0.804 176.731 177.584 -0.082 0.000 1.105 84 A CA -0.694 51.331 52.037 -0.019 0.000 0.605 84 A CB 0.747 19.638 19.000 -0.181 0.000 1.594 84 A HN 0.314 nan 8.150 nan 0.000 0.741 85 T N 0.264 114.682 114.554 -0.227 0.000 2.856 85 T HA 0.672 5.022 4.350 0.000 0.000 0.283 85 T C -1.698 172.774 174.700 -0.380 0.000 1.008 85 T CA 0.114 62.101 62.100 -0.188 0.000 0.997 85 T CB 0.878 69.677 68.868 -0.116 0.000 0.992 85 T HN 0.362 nan 8.240 nan 0.000 0.454 86 Y N 1.068 121.340 120.300 -0.046 0.000 2.376 86 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 86 Y C -0.763 175.183 175.900 0.076 0.000 0.965 86 Y CA -1.003 57.175 58.100 0.130 0.000 1.078 86 Y CB 1.341 39.903 38.460 0.170 0.000 1.193 86 Y HN 0.580 nan 8.280 nan 0.000 0.452 87 Y N 1.292 121.829 120.300 0.395 0.000 2.524 87 Y HA 0.652 5.202 4.550 -0.000 0.000 0.344 87 Y C 0.031 176.103 175.900 0.287 0.000 1.012 87 Y CA -1.621 56.625 58.100 0.242 0.000 1.068 87 Y CB 1.467 39.852 38.460 -0.125 0.000 1.249 87 Y HN 0.702 nan 8.280 nan 0.000 0.468 88 c N 0.482 119.216 118.600 0.222 0.000 2.529 88 c HA 0.833 5.403 4.570 0.000 0.000 0.329 88 c C -0.675 173.537 174.090 0.204 0.000 1.194 88 c CA -0.887 55.282 56.329 -0.266 0.000 1.779 88 c CB 1.098 43.085 42.510 -0.871 0.000 2.322 88 c HN 0.915 nan 8.230 nan 0.000 0.500 89 Q N 1.292 121.098 119.800 0.010 0.000 2.375 89 Q HA 0.400 4.740 4.340 0.000 0.000 0.271 89 Q C -1.060 174.788 176.000 -0.254 0.000 1.074 89 Q CA -0.181 55.596 55.803 -0.044 0.000 0.808 89 Q CB 1.684 30.472 28.738 0.084 0.000 1.327 89 Q HN 0.877 nan 8.270 nan 0.000 0.441 90 Q N 2.924 122.562 119.800 -0.270 0.000 2.430 90 Q HA 0.252 4.592 4.340 0.000 0.000 0.245 90 Q C -0.823 175.027 176.000 -0.250 0.000 1.021 90 Q CA 0.063 55.734 55.803 -0.219 0.000 0.867 90 Q CB 1.451 30.108 28.738 -0.135 0.000 1.210 90 Q HN 0.887 nan 8.270 nan 0.000 0.487 91 S N 3.890 119.435 115.700 -0.259 0.000 2.348 91 S HA -0.094 4.376 4.470 0.000 0.000 0.219 91 S C 1.148 175.613 174.600 -0.225 0.000 1.033 91 S CA 0.404 58.315 58.200 -0.482 0.000 0.974 91 S CB -0.457 62.652 63.200 -0.151 0.000 0.868 91 S HN 0.713 nan 8.310 nan 0.000 0.459 92 Y N 2.766 122.827 120.300 -0.399 0.000 1.790 92 Y HA -0.294 4.256 4.550 0.000 0.000 0.200 92 Y C 1.672 177.391 175.900 -0.302 0.000 1.089 92 Y CA 1.432 59.213 58.100 -0.532 0.000 0.953 92 Y CB -1.282 37.164 38.460 -0.024 0.000 0.794 92 Y HN 0.247 nan 8.280 nan 0.000 0.558 93 S N -0.853 114.771 115.700 -0.126 0.000 2.553 93 S HA -0.145 4.325 4.470 0.000 0.000 0.271 93 S C 1.542 176.051 174.600 -0.152 0.000 1.362 93 S CA 0.571 58.664 58.200 -0.178 0.000 1.010 93 S CB 0.619 63.793 63.200 -0.042 0.000 0.865 93 S HN 0.659 nan 8.310 nan 0.000 0.543 94 T N 1.924 116.373 114.554 -0.176 0.000 2.759 94 T HA -0.062 4.288 4.350 0.000 0.000 0.269 94 T C 0.957 175.512 174.700 -0.242 0.000 1.042 94 T CA 1.440 63.424 62.100 -0.194 0.000 1.140 94 T CB -0.582 68.187 68.868 -0.165 0.000 0.864 94 T HN 0.806 nan 8.240 nan 0.000 0.455 95 S N -0.377 115.232 115.700 -0.152 0.000 2.632 95 S HA 0.276 4.746 4.470 0.000 0.000 0.267 95 S C -0.377 174.219 174.600 -0.005 0.000 1.276 95 S CA -0.608 57.502 58.200 -0.148 0.000 0.998 95 S CB 0.421 63.572 63.200 -0.083 0.000 0.953 95 S HN 0.601 nan 8.310 nan 0.000 0.547 96 H N 0.092 119.055 119.070 -0.178 0.000 2.336 96 H HA 0.286 4.842 4.556 0.000 0.000 0.230 96 H C -0.293 174.812 175.328 -0.373 0.000 1.426 96 H CA -0.697 55.197 56.048 -0.256 0.000 1.359 96 H CB 0.399 29.998 29.762 -0.271 0.000 1.555 96 H HN 0.584 nan 8.280 nan 0.000 0.512 97 T N 1.206 115.678 114.554 -0.136 0.000 2.855 97 T HA 0.020 4.370 4.350 0.000 0.000 0.322 97 T C 0.141 174.714 174.700 -0.211 0.000 1.088 97 T CA 0.659 62.679 62.100 -0.133 0.000 1.104 97 T CB 0.568 69.418 68.868 -0.030 0.000 0.996 97 T HN 0.233 nan 8.240 nan 0.000 0.549 98 F N -0.560 119.412 119.950 0.037 0.000 2.575 98 F HA 0.589 5.115 4.527 -0.000 0.000 0.330 98 F C 1.069 176.919 175.800 0.084 0.000 1.056 98 F CA -1.159 56.881 58.000 0.068 0.000 0.964 98 F CB 1.599 40.658 39.000 0.098 0.000 1.258 98 F HN 0.648 nan 8.300 nan 0.000 0.484 99 G N -0.008 109.014 108.800 0.370 0.000 2.537 99 G HA2 0.265 4.225 3.960 0.000 0.000 0.273 99 G HA3 0.265 4.225 3.960 0.000 0.000 0.273 99 G C 0.100 175.151 174.900 0.251 0.000 1.189 99 G CA -0.595 44.629 45.100 0.207 0.000 0.881 99 G HN 0.786 nan 8.290 nan 0.000 0.535 100 Q N -0.234 119.655 119.800 0.148 0.000 2.515 100 Q HA 0.324 4.664 4.340 0.000 0.000 0.212 100 Q C 0.993 176.966 176.000 -0.045 0.000 0.970 100 Q CA 0.266 56.140 55.803 0.119 0.000 0.941 100 Q CB -0.167 28.618 28.738 0.078 0.000 0.998 100 Q HN 1.316 nan 8.270 nan 0.000 0.518 101 G N -0.088 108.585 108.800 -0.212 0.000 2.722 101 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 101 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 101 G C -0.706 174.028 174.900 -0.277 0.000 1.282 101 G CA -0.304 44.356 45.100 -0.734 0.000 0.817 101 G HN 0.154 nan 8.290 nan 0.000 0.605 102 T N 2.041 116.504 114.554 -0.151 0.000 2.841 102 T HA 0.593 4.943 4.350 0.000 0.000 0.283 102 T C 0.107 174.837 174.700 0.049 0.000 1.000 102 T CA -0.568 61.539 62.100 0.011 0.000 0.977 102 T CB 1.671 70.602 68.868 0.106 0.000 0.979 102 T HN 0.719 nan 8.240 nan 0.000 0.446 103 K N 4.344 124.776 120.400 0.055 0.000 2.293 103 K HA 0.529 4.849 4.320 0.000 0.000 0.267 103 K C -0.726 175.965 176.600 0.152 0.000 1.010 103 K CA -0.637 55.706 56.287 0.094 0.000 0.875 103 K CB 0.550 33.090 32.500 0.066 0.000 1.106 103 K HN 0.512 nan 8.250 nan 0.000 0.450 104 L N 3.892 125.246 121.223 0.218 0.000 2.375 104 L HA 0.361 4.701 4.340 0.000 0.000 0.271 104 L C 0.187 177.288 176.870 0.385 0.000 1.107 104 L CA -0.355 54.644 54.840 0.264 0.000 0.806 104 L CB 1.048 43.231 42.059 0.207 0.000 1.146 104 L HN 0.743 nan 8.230 nan 0.000 0.447 105 E N 2.386 122.830 120.200 0.407 0.000 2.317 105 E HA 0.496 4.846 4.350 0.000 0.000 0.270 105 E C -1.155 175.578 176.600 0.222 0.000 0.885 105 E CA -0.880 55.709 56.400 0.314 0.000 0.760 105 E CB 1.944 31.797 29.700 0.256 0.000 1.227 105 E HN 0.456 nan 8.360 nan 0.000 0.434 106 I N 2.856 123.269 120.570 -0.262 0.000 2.421 106 I HA 0.128 4.298 4.170 0.000 0.000 0.291 106 I C 0.698 176.760 176.117 -0.091 0.000 1.089 106 I CA -0.298 60.688 61.300 -0.522 0.000 1.354 106 I CB 0.320 37.750 38.000 -0.950 0.000 1.413 106 I HN 0.493 nan 8.210 nan 0.000 0.513 107 K N 6.883 127.302 120.400 0.030 0.000 2.276 107 K HA 0.389 4.709 4.320 0.000 0.000 0.259 107 K C -0.017 176.428 176.600 -0.259 0.000 1.001 107 K CA -0.007 56.311 56.287 0.053 0.000 0.927 107 K CB 0.702 33.264 32.500 0.102 0.000 0.969 107 K HN 0.734 nan 8.250 nan 0.000 0.490 108 R N -1.220 118.938 120.500 -0.570 0.000 2.888 108 R HA 0.181 4.521 4.340 0.000 0.000 0.277 108 R C -1.363 174.585 176.300 -0.587 0.000 0.981 108 R CA -0.995 54.753 56.100 -0.587 0.000 0.841 108 R CB -0.138 29.774 30.300 -0.647 0.000 1.405 108 R HN 0.482 nan 8.270 nan 0.000 0.472 109 T N 0.598 114.939 114.554 -0.355 0.000 2.926 109 T HA 0.291 4.641 4.350 0.000 0.000 0.307 109 T C 0.871 175.514 174.700 -0.094 0.000 1.059 109 T CA -0.704 61.295 62.100 -0.169 0.000 1.122 109 T CB 0.785 69.594 68.868 -0.098 0.000 0.972 109 T HN 0.345 nan 8.240 nan 0.000 0.545 110 V N 0.881 120.834 119.914 0.065 0.000 3.432 110 V HA 0.461 4.581 4.120 0.000 0.000 0.304 110 V C 0.756 176.967 176.094 0.195 0.000 1.107 110 V CA 0.081 62.510 62.300 0.215 0.000 1.153 110 V CB 0.648 32.568 31.823 0.160 0.000 1.072 110 V HN 1.258 nan 8.190 nan 0.000 0.485 111 A N 1.727 124.730 122.820 0.305 0.000 2.730 111 A HA 0.654 4.974 4.320 0.000 0.000 0.280 111 A C -0.059 177.697 177.584 0.287 0.000 1.307 111 A CA 0.053 52.231 52.037 0.235 0.000 0.933 111 A CB -0.341 18.767 19.000 0.181 0.000 1.431 111 A HN 1.698 nan 8.150 nan 0.000 0.601 112 A N 2.807 125.784 122.820 0.261 0.000 2.632 112 A HA 0.462 4.782 4.320 0.000 0.000 0.229 112 A C -1.609 175.985 177.584 0.017 0.000 1.047 112 A CA 0.574 52.717 52.037 0.178 0.000 0.754 112 A CB -0.365 18.693 19.000 0.096 0.000 0.969 112 A HN 0.559 nan 8.150 nan 0.000 0.509 113 P HA 0.337 nan 4.420 nan 0.000 0.287 113 P C -0.789 176.360 177.300 -0.252 0.000 1.296 113 P CA -0.631 62.351 63.100 -0.197 0.000 0.811 113 P CB 1.112 32.535 31.700 -0.460 0.000 1.211 114 S N -0.236 115.267 115.700 -0.329 0.000 2.410 114 S HA 0.295 4.765 4.470 0.000 0.000 0.304 114 S C 0.119 174.227 174.600 -0.820 0.000 1.095 114 S CA -0.599 57.258 58.200 -0.572 0.000 1.089 114 S CB 0.077 62.868 63.200 -0.680 0.000 0.968 114 S HN 0.158 nan 8.310 nan 0.000 0.480 115 V N 5.418 124.964 119.914 -0.612 0.000 2.432 115 V HA 0.424 4.544 4.120 0.000 0.000 0.271 115 V C -0.276 175.560 176.094 -0.431 0.000 1.046 115 V CA -0.049 61.970 62.300 -0.468 0.000 0.945 115 V CB -0.286 31.367 31.823 -0.283 0.000 0.992 115 V HN 0.770 nan 8.190 nan 0.000 0.471 116 F N 4.347 124.219 119.950 -0.129 0.000 2.661 116 F HA 0.762 5.289 4.527 0.000 0.000 0.347 116 F C -0.009 175.651 175.800 -0.234 0.000 1.086 116 F CA -1.113 56.766 58.000 -0.202 0.000 1.016 116 F CB 2.172 41.030 39.000 -0.238 0.000 1.368 116 F HN 0.317 nan 8.300 nan 0.000 0.505 117 I N 0.383 120.850 120.570 -0.172 0.000 2.785 117 I HA 0.389 4.559 4.170 0.000 0.000 0.293 117 I C -2.098 173.747 176.117 -0.454 0.000 1.446 117 I CA -0.419 60.784 61.300 -0.163 0.000 1.028 117 I CB 2.106 40.135 38.000 0.047 0.000 1.349 117 I HN 0.413 nan 8.210 nan 0.000 0.438 118 F N 7.486 127.486 119.950 0.084 0.000 2.507 118 F HA 0.599 5.126 4.527 0.000 0.000 0.328 118 F C -2.345 173.397 175.800 -0.097 0.000 1.136 118 F CA -1.851 56.130 58.000 -0.032 0.000 0.930 118 F CB 1.860 40.856 39.000 -0.007 0.000 1.166 118 F HN 0.143 nan 8.300 nan 0.000 0.436 119 P HA 0.261 nan 4.420 nan 0.000 0.282 119 P C -2.700 174.517 177.300 -0.139 0.000 1.259 119 P CA -1.881 60.961 63.100 -0.431 0.000 0.826 119 P CB 0.736 31.597 31.700 -1.397 0.000 1.064 120 P HA -0.046 nan 4.420 nan 0.000 0.266 120 P C -0.039 177.190 177.300 -0.119 0.000 1.186 120 P CA 0.505 63.506 63.100 -0.165 0.000 0.767 120 P CB 0.059 31.523 31.700 -0.393 0.000 0.820 121 S N 0.963 116.599 115.700 -0.106 0.000 2.410 121 S HA 0.130 4.600 4.470 0.000 0.000 0.304 121 S C 0.906 175.465 174.600 -0.069 0.000 1.095 121 S CA -0.728 57.427 58.200 -0.075 0.000 1.089 121 S CB 0.384 63.541 63.200 -0.073 0.000 0.968 121 S HN 0.379 nan 8.310 nan 0.000 0.480 122 D N 2.853 123.226 120.400 -0.043 0.000 2.248 122 D HA -0.247 4.393 4.640 0.000 0.000 0.189 122 D C 1.395 177.673 176.300 -0.036 0.000 1.011 122 D CA 2.230 56.213 54.000 -0.028 0.000 0.868 122 D CB -0.070 40.726 40.800 -0.006 0.000 0.931 122 D HN 0.700 nan 8.370 nan 0.000 0.449 123 E N 0.579 120.757 120.200 -0.035 0.000 2.136 123 E HA -0.254 4.096 4.350 0.000 0.000 0.208 123 E C 1.995 178.569 176.600 -0.044 0.000 1.035 123 E CA 1.450 57.829 56.400 -0.035 0.000 0.838 123 E CB -0.456 29.220 29.700 -0.039 0.000 0.748 123 E HN 0.497 nan 8.360 nan 0.000 0.459 124 Q N 0.017 119.781 119.800 -0.060 0.000 2.083 124 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 124 Q C 2.235 178.190 176.000 -0.075 0.000 0.969 124 Q CA 0.915 56.676 55.803 -0.071 0.000 0.838 124 Q CB -0.153 28.530 28.738 -0.092 0.000 0.900 124 Q HN 0.311 nan 8.270 nan 0.000 0.436 125 L N 0.744 121.917 121.223 -0.084 0.000 1.978 125 L HA -0.265 4.075 4.340 0.000 0.000 0.218 125 L C 2.364 179.210 176.870 -0.040 0.000 1.075 125 L CA 1.636 56.430 54.840 -0.077 0.000 0.767 125 L CB -0.394 41.630 42.059 -0.057 0.000 0.890 125 L HN 0.149 nan 8.230 nan 0.000 0.434 126 K N 0.029 120.413 120.400 -0.027 0.000 2.366 126 K HA -0.137 4.183 4.320 0.000 0.000 0.202 126 K C 2.009 178.598 176.600 -0.018 0.000 1.045 126 K CA 1.413 57.691 56.287 -0.015 0.000 0.934 126 K CB -0.470 32.022 32.500 -0.013 0.000 0.746 126 K HN 0.357 nan 8.250 nan 0.000 0.470 127 S N -2.085 113.599 115.700 -0.027 0.000 2.458 127 S HA 0.214 4.684 4.470 0.000 0.000 0.223 127 S C 1.561 176.147 174.600 -0.023 0.000 1.019 127 S CA 0.598 58.783 58.200 -0.025 0.000 0.937 127 S CB 0.632 63.813 63.200 -0.030 0.000 0.788 127 S HN 0.472 nan 8.310 nan 0.000 0.511 128 G N 0.882 109.665 108.800 -0.027 0.000 3.382 128 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 128 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 128 G C 0.325 175.209 174.900 -0.027 0.000 1.025 128 G CA 0.116 45.203 45.100 -0.021 0.000 0.869 128 G HN 0.744 nan 8.290 nan 0.000 0.458 129 T N -1.524 113.000 114.554 -0.050 0.000 2.804 129 T HA 0.881 5.231 4.350 0.000 0.000 0.272 129 T C -0.358 174.260 174.700 -0.136 0.000 0.986 129 T CA 0.251 62.310 62.100 -0.068 0.000 0.999 129 T CB 2.140 70.971 68.868 -0.061 0.000 1.307 129 T HN 1.750 nan 8.240 nan 0.000 0.586 130 A N 0.437 123.150 122.820 -0.178 0.000 2.427 130 A HA 0.709 5.029 4.320 0.000 0.000 0.298 130 A C -0.632 176.797 177.584 -0.259 0.000 1.036 130 A CA -0.773 51.062 52.037 -0.337 0.000 0.701 130 A CB 1.594 20.208 19.000 -0.643 0.000 1.250 130 A HN 0.774 nan 8.150 nan 0.000 0.412 131 S N 0.905 116.462 115.700 -0.238 0.000 2.605 131 S HA 0.544 5.015 4.470 0.000 0.000 0.308 131 S C -0.690 173.838 174.600 -0.121 0.000 1.113 131 S CA -0.472 57.631 58.200 -0.162 0.000 1.049 131 S CB 1.458 64.596 63.200 -0.103 0.000 1.001 131 S HN 0.765 nan 8.310 nan 0.000 0.480 132 V N 3.820 123.661 119.914 -0.121 0.000 2.311 132 V HA 0.389 4.509 4.120 0.000 0.000 0.275 132 V C 0.121 176.362 176.094 0.245 0.000 1.022 132 V CA -0.753 61.578 62.300 0.052 0.000 0.830 132 V CB 1.013 32.829 31.823 -0.011 0.000 1.012 132 V HN 0.651 nan 8.190 nan 0.000 0.452 133 V N 3.531 123.649 119.914 0.340 0.000 2.732 133 V HA 0.307 4.427 4.120 0.000 0.000 0.297 133 V C 0.304 176.718 176.094 0.534 0.000 1.060 133 V CA -0.277 62.282 62.300 0.432 0.000 1.038 133 V CB 1.615 33.679 31.823 0.401 0.000 1.003 133 V HN 1.026 nan 8.190 nan 0.000 0.481 134 c N 6.792 125.660 118.600 0.446 0.000 2.801 134 c HA 0.564 5.134 4.570 0.000 0.000 0.296 134 c C -0.624 173.540 174.090 0.123 0.000 1.054 134 c CA -0.752 55.684 56.329 0.179 0.000 1.442 134 c CB -0.542 41.853 42.510 -0.192 0.000 1.860 134 c HN 0.873 nan 8.230 nan 0.000 0.459 135 L N 5.586 126.913 121.223 0.173 0.000 2.290 135 L HA 0.681 5.021 4.340 0.000 0.000 0.284 135 L C -0.936 175.940 176.870 0.010 0.000 1.078 135 L CA 0.084 55.027 54.840 0.172 0.000 0.815 135 L CB 0.859 43.132 42.059 0.357 0.000 1.162 135 L HN 0.569 nan 8.230 nan 0.000 0.435 136 L N 5.244 126.449 121.223 -0.030 0.000 2.280 136 L HA 0.427 4.767 4.340 0.000 0.000 0.287 136 L C -0.314 176.547 176.870 -0.015 0.000 1.023 136 L CA -0.071 54.663 54.840 -0.176 0.000 0.819 136 L CB 1.088 42.950 42.059 -0.329 0.000 1.212 136 L HN 0.575 nan 8.230 nan 0.000 0.420 137 N N 3.379 122.010 118.700 -0.114 0.000 2.437 137 N HA 0.306 5.046 4.740 0.000 0.000 0.259 137 N C -0.821 174.751 175.510 0.104 0.000 0.983 137 N CA -0.278 52.788 53.050 0.028 0.000 0.937 137 N CB 0.195 38.674 38.487 -0.014 0.000 1.122 137 N HN 0.562 nan 8.380 nan 0.000 0.499 138 N N 2.270 121.081 118.700 0.184 0.000 2.501 138 N HA -0.228 4.512 4.740 0.000 0.000 0.291 138 N C -1.503 174.132 175.510 0.207 0.000 1.304 138 N CA 0.771 53.902 53.050 0.135 0.000 0.686 138 N CB -1.028 37.503 38.487 0.073 0.000 0.924 138 N HN 0.470 nan 8.380 nan 0.000 0.533 139 F N 0.169 120.120 119.950 0.001 0.000 2.685 139 F HA 0.823 5.350 4.527 0.000 0.000 0.315 139 F C -1.319 174.609 175.800 0.215 0.000 1.126 139 F CA -1.369 56.630 58.000 -0.002 0.000 0.950 139 F CB 1.212 40.015 39.000 -0.328 0.000 1.360 139 F HN 0.113 nan 8.300 nan 0.000 0.469 140 Y N 2.381 122.844 120.300 0.272 0.000 2.482 140 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 140 Y C -3.132 173.073 175.900 0.508 0.000 1.091 140 Y CA -2.582 55.690 58.100 0.287 0.000 1.027 140 Y CB 2.604 41.125 38.460 0.103 0.000 1.306 140 Y HN 0.563 nan 8.280 nan 0.000 0.446 141 P HA 0.169 nan 4.420 nan 0.000 0.276 141 P C 0.081 177.338 177.300 -0.071 0.000 1.252 141 P CA -0.241 62.509 63.100 -0.583 0.000 0.802 141 P CB 1.112 32.512 31.700 -0.499 0.000 1.035 142 R N 0.188 120.429 120.500 -0.432 0.000 2.397 142 R HA -0.127 4.213 4.340 0.000 0.000 0.213 142 R C -0.130 176.102 176.300 -0.114 0.000 1.102 142 R CA 0.800 56.495 56.100 -0.674 0.000 1.040 142 R CB -0.226 29.295 30.300 -1.298 0.000 0.844 142 R HN 0.433 nan 8.270 nan 0.000 0.478 143 E N 0.266 120.517 120.200 0.084 0.000 2.180 143 E HA 0.257 4.607 4.350 0.000 0.000 0.283 143 E C -0.799 176.011 176.600 0.351 0.000 1.061 143 E CA -0.012 56.467 56.400 0.132 0.000 0.861 143 E CB 1.554 31.262 29.700 0.013 0.000 1.056 143 E HN 0.351 nan 8.360 nan 0.000 0.407 144 A N 3.848 126.798 122.820 0.218 0.000 2.347 144 A HA 0.803 5.123 4.320 0.000 0.000 0.301 144 A C -0.564 177.036 177.584 0.027 0.000 1.163 144 A CA -0.702 51.397 52.037 0.103 0.000 0.860 144 A CB 1.210 20.232 19.000 0.038 0.000 1.367 144 A HN 0.462 nan 8.150 nan 0.000 0.461 145 K N 0.519 120.897 120.400 -0.036 0.000 3.204 145 K HA 0.344 4.664 4.320 0.000 0.000 0.196 145 K C -1.772 174.784 176.600 -0.074 0.000 1.229 145 K CA -0.158 56.108 56.287 -0.035 0.000 0.820 145 K CB 0.725 33.210 32.500 -0.024 0.000 1.130 145 K HN 0.421 nan 8.250 nan 0.000 0.569 146 V N 2.827 122.690 119.914 -0.086 0.000 2.387 146 V HA 0.149 4.269 4.120 0.000 0.000 0.260 146 V C 0.057 176.086 176.094 -0.109 0.000 1.054 146 V CA -0.134 62.074 62.300 -0.154 0.000 0.967 146 V CB 0.938 32.658 31.823 -0.172 0.000 1.036 146 V HN 0.486 nan 8.190 nan 0.000 0.481 147 Q N 4.903 124.627 119.800 -0.126 0.000 2.462 147 Q HA 0.336 4.676 4.340 0.000 0.000 0.247 147 Q C -0.862 175.135 176.000 -0.004 0.000 1.044 147 Q CA -0.338 55.452 55.803 -0.021 0.000 0.803 147 Q CB 0.586 29.319 28.738 -0.008 0.000 1.190 147 Q HN 0.686 nan 8.270 nan 0.000 0.507 148 W N 2.775 124.087 121.300 0.019 0.000 2.148 148 W HA 0.227 4.887 4.660 0.000 0.000 0.347 148 W C 0.305 176.836 176.519 0.019 0.000 1.288 148 W CA 0.162 57.526 57.345 0.033 0.000 1.252 148 W CB 0.629 30.118 29.460 0.049 0.000 1.156 148 W HN 0.335 nan 8.180 nan 0.000 0.580 149 K N 0.786 121.388 120.400 0.336 0.000 2.464 149 K HA 0.573 4.893 4.320 0.000 0.000 0.253 149 K C -1.646 175.047 176.600 0.156 0.000 0.933 149 K CA -0.977 55.407 56.287 0.161 0.000 0.801 149 K CB 2.411 34.955 32.500 0.073 0.000 1.271 149 K HN 0.100 nan 8.250 nan 0.000 0.430 150 V N 3.018 122.937 119.914 0.010 0.000 2.340 150 V HA 0.174 4.294 4.120 0.000 0.000 0.277 150 V C -0.847 175.106 176.094 -0.235 0.000 1.017 150 V CA -0.782 61.431 62.300 -0.145 0.000 0.820 150 V CB 1.067 32.746 31.823 -0.239 0.000 1.028 150 V HN 0.887 nan 8.190 nan 0.000 0.436 151 D N 5.228 125.490 120.400 -0.230 0.000 3.082 151 D HA -0.161 4.479 4.640 0.000 0.000 0.234 151 D C 0.581 176.820 176.300 -0.103 0.000 1.159 151 D CA 1.042 54.941 54.000 -0.169 0.000 0.875 151 D CB -0.321 40.385 40.800 -0.156 0.000 0.946 151 D HN 1.089 nan 8.370 nan 0.000 0.411 152 N N -1.418 117.239 118.700 -0.072 0.000 2.664 152 N HA -0.093 4.647 4.740 0.000 0.000 0.296 152 N C -0.654 174.831 175.510 -0.042 0.000 1.153 152 N CA 1.363 54.387 53.050 -0.043 0.000 0.765 152 N CB -0.992 37.473 38.487 -0.036 0.000 0.962 152 N HN 0.665 nan 8.380 nan 0.000 0.564 153 A N 1.999 124.797 122.820 -0.037 0.000 2.512 153 A HA 0.444 4.764 4.320 0.000 0.000 0.294 153 A C -0.414 177.166 177.584 -0.007 0.000 1.054 153 A CA -0.854 51.162 52.037 -0.035 0.000 0.756 153 A CB 1.211 20.166 19.000 -0.075 0.000 1.293 153 A HN 0.334 nan 8.150 nan 0.000 0.395 154 L N 2.933 124.159 121.223 0.005 0.000 2.513 154 L HA 0.215 4.555 4.340 0.000 0.000 0.272 154 L C -0.191 176.699 176.870 0.035 0.000 1.187 154 L CA 1.030 55.885 54.840 0.026 0.000 0.895 154 L CB 0.455 42.526 42.059 0.020 0.000 1.147 154 L HN 0.700 nan 8.230 nan 0.000 0.483 155 Q N 2.526 122.369 119.800 0.071 0.000 2.353 155 Q HA 0.416 4.756 4.340 0.000 0.000 0.268 155 Q C -0.643 175.412 176.000 0.091 0.000 1.045 155 Q CA -0.328 55.520 55.803 0.074 0.000 0.811 155 Q CB 2.382 31.177 28.738 0.095 0.000 1.305 155 Q HN 0.523 nan 8.270 nan 0.000 0.447 156 S N 0.257 115.995 115.700 0.062 0.000 2.479 156 S HA 0.554 5.025 4.470 0.000 0.000 0.169 156 S C 0.024 174.651 174.600 0.044 0.000 1.181 156 S CA 0.441 58.679 58.200 0.064 0.000 1.169 156 S CB -0.362 62.869 63.200 0.052 0.000 1.384 156 S HN 0.869 nan 8.310 nan 0.000 0.412 157 G N 3.306 112.131 108.800 0.042 0.000 3.743 157 G HA2 -0.110 3.850 3.960 0.000 0.000 0.220 157 G HA3 -0.110 3.850 3.960 0.000 0.000 0.220 157 G C 0.359 175.263 174.900 0.007 0.000 0.914 157 G CA 0.126 45.241 45.100 0.025 0.000 0.851 157 G HN 0.696 nan 8.290 nan 0.000 0.573 158 N N 1.371 120.063 118.700 -0.013 0.000 2.322 158 N HA 0.296 5.036 4.740 0.000 0.000 0.194 158 N C 0.731 176.180 175.510 -0.101 0.000 1.126 158 N CA 0.643 53.658 53.050 -0.058 0.000 0.845 158 N CB 0.455 38.891 38.487 -0.085 0.000 0.976 158 N HN 0.604 nan 8.380 nan 0.000 0.475 159 S N -1.093 114.583 115.700 -0.040 0.000 2.740 159 S HA 0.568 5.038 4.470 0.000 0.000 0.300 159 S C -1.164 173.471 174.600 0.059 0.000 1.147 159 S CA -0.925 57.272 58.200 -0.005 0.000 0.871 159 S CB 2.030 65.288 63.200 0.096 0.000 1.173 159 S HN 0.023 nan 8.310 nan 0.000 0.510 160 Q N 1.143 120.999 119.800 0.093 0.000 2.334 160 Q HA 0.284 4.624 4.340 0.000 0.000 0.249 160 Q C -1.232 174.836 176.000 0.113 0.000 0.909 160 Q CA -0.225 55.629 55.803 0.085 0.000 0.823 160 Q CB 2.199 30.969 28.738 0.053 0.000 1.353 160 Q HN 0.965 nan 8.270 nan 0.000 0.433 161 E N 0.481 120.746 120.200 0.108 0.000 2.280 161 E HA 0.651 5.001 4.350 0.000 0.000 0.264 161 E C -0.668 175.982 176.600 0.083 0.000 1.064 161 E CA -0.706 55.758 56.400 0.108 0.000 0.900 161 E CB 1.701 31.460 29.700 0.098 0.000 1.123 161 E HN 0.265 nan 8.360 nan 0.000 0.418 162 S N 1.384 117.136 115.700 0.087 0.000 2.614 162 S HA 0.240 4.710 4.470 0.000 0.000 0.259 162 S C -1.194 173.453 174.600 0.078 0.000 1.118 162 S CA -0.799 57.444 58.200 0.072 0.000 1.065 162 S CB 0.688 63.930 63.200 0.069 0.000 1.121 162 S HN 0.424 nan 8.310 nan 0.000 0.458 163 V N 4.001 123.948 119.914 0.056 0.000 2.546 163 V HA 0.451 4.571 4.120 0.000 0.000 0.284 163 V C 1.267 177.402 176.094 0.069 0.000 1.050 163 V CA -0.409 61.922 62.300 0.052 0.000 0.981 163 V CB 1.430 33.229 31.823 -0.039 0.000 0.990 163 V HN 0.853 nan 8.190 nan 0.000 0.474 164 T N 2.936 117.553 114.554 0.105 0.000 2.849 164 T HA 0.195 4.545 4.350 0.000 0.000 0.284 164 T C 0.160 174.960 174.700 0.166 0.000 1.004 164 T CA -0.541 61.625 62.100 0.109 0.000 1.021 164 T CB 0.577 69.503 68.868 0.096 0.000 1.013 164 T HN 0.768 nan 8.240 nan 0.000 0.527 165 E N 1.738 122.011 120.200 0.122 0.000 2.390 165 E HA 0.048 4.398 4.350 0.000 0.000 0.261 165 E C 0.086 176.731 176.600 0.076 0.000 1.076 165 E CA -0.113 56.370 56.400 0.139 0.000 0.905 165 E CB 0.464 30.209 29.700 0.075 0.000 0.984 165 E HN 0.581 nan 8.360 nan 0.000 0.427 166 Q N 2.264 122.092 119.800 0.046 0.000 2.264 166 Q HA -0.123 4.218 4.340 0.000 0.000 0.296 166 Q C 0.016 175.868 176.000 -0.246 0.000 1.103 166 Q CA 0.158 55.730 55.803 -0.385 0.000 0.967 166 Q CB 0.388 28.954 28.738 -0.287 0.000 1.090 166 Q HN 0.289 nan 8.270 nan 0.000 0.379 167 D N 1.712 121.937 120.400 -0.293 0.000 2.515 167 D HA -0.129 4.511 4.640 0.000 0.000 0.230 167 D C 0.495 176.710 176.300 -0.141 0.000 1.181 167 D CA 0.711 54.609 54.000 -0.170 0.000 0.875 167 D CB 1.064 41.765 40.800 -0.166 0.000 1.213 167 D HN 0.677 nan 8.370 nan 0.000 0.478 168 S N 1.627 117.275 115.700 -0.087 0.000 2.478 168 S HA -0.059 4.411 4.470 0.000 0.000 0.222 168 S C 1.401 175.957 174.600 -0.072 0.000 1.008 168 S CA 0.709 58.868 58.200 -0.068 0.000 0.928 168 S CB 0.096 63.276 63.200 -0.034 0.000 0.781 168 S HN 0.587 nan 8.310 nan 0.000 0.518 169 K N 0.559 120.915 120.400 -0.072 0.000 2.380 169 K HA 0.132 4.452 4.320 0.000 0.000 0.198 169 K C 0.238 176.790 176.600 -0.081 0.000 1.070 169 K CA 0.834 57.083 56.287 -0.064 0.000 1.040 169 K CB 0.114 32.590 32.500 -0.041 0.000 0.903 169 K HN 0.566 nan 8.250 nan 0.000 0.549 170 D N -0.301 120.037 120.400 -0.104 0.000 2.516 170 D HA 0.078 4.718 4.640 0.000 0.000 0.241 170 D C -0.189 176.012 176.300 -0.164 0.000 1.246 170 D CA 0.015 53.947 54.000 -0.114 0.000 0.808 170 D CB 0.444 41.195 40.800 -0.082 0.000 1.147 170 D HN -0.003 nan 8.370 nan 0.000 0.527 171 S N 0.121 115.695 115.700 -0.209 0.000 3.011 171 S HA -0.205 4.265 4.470 0.000 0.000 0.278 171 S C 0.734 175.145 174.600 -0.315 0.000 1.300 171 S CA 1.510 59.541 58.200 -0.281 0.000 1.248 171 S CB -2.158 60.878 63.200 -0.274 0.000 1.517 171 S HN 0.841 nan 8.310 nan 0.000 0.685 172 T N -0.761 113.645 114.554 -0.247 0.000 2.899 172 T HA 0.662 5.012 4.350 0.000 0.000 0.284 172 T C -0.034 174.429 174.700 -0.395 0.000 1.004 172 T CA -0.438 61.538 62.100 -0.207 0.000 1.043 172 T CB 0.764 69.590 68.868 -0.069 0.000 1.013 172 T HN 0.167 nan 8.240 nan 0.000 0.518 173 Y N -0.119 120.002 120.300 -0.299 0.000 2.545 173 Y HA 0.661 5.211 4.550 0.000 0.000 0.324 173 Y C 0.812 176.523 175.900 -0.314 0.000 1.220 173 Y CA -1.035 56.820 58.100 -0.408 0.000 1.290 173 Y CB 2.025 40.053 38.460 -0.719 0.000 1.355 173 Y HN 0.754 nan 8.280 nan 0.000 0.516 174 S N 1.181 116.914 115.700 0.056 0.000 2.572 174 S HA 0.612 5.082 4.470 0.000 0.000 0.274 174 S C -1.810 172.928 174.600 0.231 0.000 1.150 174 S CA -0.674 57.637 58.200 0.184 0.000 0.944 174 S CB 0.861 64.141 63.200 0.134 0.000 1.071 174 S HN 0.561 nan 8.310 nan 0.000 0.479 175 L N 3.497 124.916 121.223 0.326 0.000 2.388 175 L HA 0.889 5.229 4.340 0.000 0.000 0.264 175 L C -0.602 176.367 176.870 0.166 0.000 0.998 175 L CA -0.290 54.691 54.840 0.235 0.000 0.817 175 L CB 2.036 44.270 42.059 0.292 0.000 1.338 175 L HN 0.746 nan 8.230 nan 0.000 0.414 176 S N 1.890 117.676 115.700 0.142 0.000 2.566 176 S HA 0.760 5.230 4.470 0.000 0.000 0.298 176 S C -0.850 173.842 174.600 0.154 0.000 1.083 176 S CA -0.618 57.672 58.200 0.150 0.000 0.978 176 S CB 1.957 65.245 63.200 0.147 0.000 1.073 176 S HN 0.603 nan 8.310 nan 0.000 0.491 177 S N 0.659 116.483 115.700 0.206 0.000 2.677 177 S HA 0.653 5.123 4.470 0.000 0.000 0.283 177 S C -1.325 173.513 174.600 0.396 0.000 1.159 177 S CA -0.520 57.853 58.200 0.288 0.000 1.001 177 S CB 1.451 64.820 63.200 0.282 0.000 1.032 177 S HN 0.810 nan 8.310 nan 0.000 0.487 178 T N 4.574 119.293 114.554 0.275 0.000 2.963 178 T HA 0.276 4.626 4.350 0.000 0.000 0.343 178 T C -0.586 174.090 174.700 -0.039 0.000 1.146 178 T CA -0.415 61.777 62.100 0.154 0.000 1.016 178 T CB 0.534 69.448 68.868 0.077 0.000 1.046 178 T HN 0.438 nan 8.240 nan 0.000 0.496 179 L N 4.809 125.824 121.223 -0.346 0.000 2.433 179 L HA 0.386 4.726 4.340 0.000 0.000 0.284 179 L C -0.161 176.450 176.870 -0.432 0.000 1.120 179 L CA 0.324 54.723 54.840 -0.734 0.000 0.879 179 L CB -0.684 40.234 42.059 -1.901 0.000 1.232 179 L HN 0.471 nan 8.230 nan 0.000 0.454 180 T N 6.317 120.726 114.554 -0.242 0.000 2.794 180 T HA 0.748 5.098 4.350 0.000 0.000 0.280 180 T C -0.126 174.506 174.700 -0.114 0.000 0.987 180 T CA -0.355 61.649 62.100 -0.160 0.000 0.993 180 T CB 1.427 70.235 68.868 -0.099 0.000 0.939 180 T HN 0.426 nan 8.240 nan 0.000 0.449 181 L N 0.963 122.136 121.223 -0.082 0.000 2.218 181 L HA 0.770 5.110 4.340 0.000 0.000 0.243 181 L C 0.105 176.972 176.870 -0.004 0.000 1.132 181 L CA -1.160 53.675 54.840 -0.010 0.000 1.052 181 L CB 0.520 42.623 42.059 0.073 0.000 1.599 181 L HN 0.649 nan 8.230 nan 0.000 0.468 182 S N -1.770 113.958 115.700 0.046 0.000 2.549 182 S HA 0.417 4.887 4.470 0.000 0.000 0.297 182 S C 0.516 175.169 174.600 0.088 0.000 1.115 182 S CA -0.752 57.470 58.200 0.036 0.000 1.059 182 S CB 1.769 64.991 63.200 0.038 0.000 1.046 182 S HN 0.618 nan 8.310 nan 0.000 0.506 183 K N 1.025 121.453 120.400 0.047 0.000 2.189 183 K HA -0.235 4.085 4.320 0.000 0.000 0.207 183 K C 1.841 178.546 176.600 0.176 0.000 1.046 183 K CA 1.543 57.889 56.287 0.097 0.000 0.928 183 K CB -0.716 31.811 32.500 0.046 0.000 0.720 183 K HN 0.768 nan 8.250 nan 0.000 0.458 184 A N 1.952 124.840 122.820 0.112 0.000 1.904 184 A HA -0.219 4.101 4.320 0.000 0.000 0.207 184 A C 1.614 179.267 177.584 0.115 0.000 1.231 184 A CA 2.038 54.129 52.037 0.090 0.000 0.655 184 A CB -1.171 17.863 19.000 0.056 0.000 0.875 184 A HN 0.396 nan 8.150 nan 0.000 0.478 185 D N -1.675 118.795 120.400 0.116 0.000 2.218 185 D HA -0.238 4.402 4.640 0.000 0.000 0.194 185 D C 1.581 178.032 176.300 0.252 0.000 1.007 185 D CA 2.029 56.119 54.000 0.151 0.000 0.879 185 D CB -0.471 40.427 40.800 0.163 0.000 0.918 185 D HN 0.602 nan 8.370 nan 0.000 0.449 186 Y N 1.511 121.904 120.300 0.155 0.000 2.060 186 Y HA -0.201 4.349 4.550 0.000 0.000 0.276 186 Y C 2.126 178.169 175.900 0.238 0.000 1.127 186 Y CA 1.889 60.131 58.100 0.237 0.000 1.104 186 Y CB -0.300 38.228 38.460 0.114 0.000 0.983 186 Y HN -0.055 nan 8.280 nan 0.000 0.483 187 E N 0.303 120.650 120.200 0.244 0.000 2.233 187 E HA -0.247 4.103 4.350 0.000 0.000 0.199 187 E C 1.548 178.100 176.600 -0.080 0.000 1.004 187 E CA 1.481 57.928 56.400 0.078 0.000 0.819 187 E CB -0.251 29.531 29.700 0.136 0.000 0.738 187 E HN 0.551 nan 8.360 nan 0.000 0.478 188 K N 0.450 120.783 120.400 -0.112 0.000 2.643 188 K HA -0.018 4.302 4.320 0.000 0.000 0.193 188 K C 0.114 176.255 176.600 -0.765 0.000 1.027 188 K CA 0.500 56.579 56.287 -0.346 0.000 1.033 188 K CB -0.034 32.270 32.500 -0.326 0.000 0.827 188 K HN 0.148 nan 8.250 nan 0.000 0.500 189 H N -1.218 117.743 119.070 -0.182 0.000 3.037 189 H HA 0.153 4.709 4.556 0.000 0.000 0.355 189 H C 0.137 175.186 175.328 -0.465 0.000 1.263 189 H CA -0.717 55.139 56.048 -0.320 0.000 1.129 189 H CB 1.987 31.522 29.762 -0.378 0.000 1.861 189 H HN -0.186 nan 8.280 nan 0.000 0.546 190 K N 0.858 121.054 120.400 -0.339 0.000 2.218 190 K HA 0.214 4.534 4.320 0.000 0.000 0.214 190 K C -0.158 176.135 176.600 -0.512 0.000 1.033 190 K CA 0.381 56.459 56.287 -0.349 0.000 0.949 190 K CB 0.461 32.844 32.500 -0.194 0.000 0.993 190 K HN 0.186 nan 8.250 nan 0.000 0.464 191 V N 3.080 122.717 119.914 -0.461 0.000 2.385 191 V HA 0.185 4.305 4.120 0.000 0.000 0.269 191 V C -0.992 174.783 176.094 -0.532 0.000 1.043 191 V CA -0.457 61.595 62.300 -0.413 0.000 0.906 191 V CB 0.225 31.918 31.823 -0.217 0.000 0.995 191 V HN 0.172 nan 8.190 nan 0.000 0.467 192 Y N 3.101 123.185 120.300 -0.361 0.000 2.331 192 Y HA 0.735 5.285 4.550 0.000 0.000 0.338 192 Y C 0.402 176.268 175.900 -0.056 0.000 0.992 192 Y CA -0.499 57.462 58.100 -0.233 0.000 1.121 192 Y CB 1.879 40.094 38.460 -0.408 0.000 1.184 192 Y HN 0.730 nan 8.280 nan 0.000 0.469 193 A N 1.720 124.703 122.820 0.272 0.000 2.475 193 A HA 0.762 5.082 4.320 0.000 0.000 0.301 193 A C -1.182 176.475 177.584 0.121 0.000 1.059 193 A CA -0.747 51.387 52.037 0.161 0.000 0.710 193 A CB 0.735 19.766 19.000 0.052 0.000 1.288 193 A HN 0.994 nan 8.150 nan 0.000 0.408 194 c N 1.183 119.666 118.600 -0.195 0.000 2.653 194 c HA 0.694 5.264 4.570 0.000 0.000 0.291 194 c C -0.149 173.691 174.090 -0.418 0.000 1.064 194 c CA -0.660 55.274 56.329 -0.658 0.000 1.469 194 c CB -0.588 40.972 42.510 -1.583 0.000 1.861 194 c HN 1.017 nan 8.230 nan 0.000 0.434 195 E N 1.912 121.949 120.200 -0.272 0.000 2.392 195 E HA 0.614 4.964 4.350 0.000 0.000 0.256 195 E C -0.922 175.548 176.600 -0.216 0.000 1.145 195 E CA -0.125 56.161 56.400 -0.189 0.000 0.929 195 E CB 1.185 30.817 29.700 -0.113 0.000 0.998 195 E HN 0.683 nan 8.360 nan 0.000 0.442 196 V N 1.284 121.096 119.914 -0.169 0.000 2.969 196 V HA 0.332 4.452 4.120 0.000 0.000 0.304 196 V C -0.936 175.087 176.094 -0.119 0.000 1.192 196 V CA -0.438 61.758 62.300 -0.173 0.000 0.962 196 V CB 2.263 33.947 31.823 -0.233 0.000 1.045 196 V HN 0.887 nan 8.190 nan 0.000 0.428 197 T N 0.229 114.729 114.554 -0.091 0.000 3.078 197 T HA 0.492 4.842 4.350 0.000 0.000 0.328 197 T C -0.874 173.827 174.700 0.001 0.000 0.987 197 T CA -0.504 61.569 62.100 -0.046 0.000 1.049 197 T CB 0.656 69.500 68.868 -0.039 0.000 1.011 197 T HN 0.796 nan 8.240 nan 0.000 0.463 198 H N 2.238 121.240 119.070 -0.114 0.000 2.570 198 H HA 0.309 4.865 4.556 0.000 0.000 0.342 198 H C 1.050 176.367 175.328 -0.018 0.000 1.245 198 H CA -0.684 55.314 56.048 -0.083 0.000 1.318 198 H CB 2.050 31.733 29.762 -0.130 0.000 1.694 198 H HN 0.609 nan 8.280 nan 0.000 0.592 199 Q N 1.238 120.646 119.800 -0.652 0.000 2.308 199 Q HA -0.038 4.302 4.340 0.000 0.000 0.209 199 Q C 0.374 176.277 176.000 -0.161 0.000 0.985 199 Q CA 1.620 57.191 55.803 -0.386 0.000 0.881 199 Q CB -0.281 28.184 28.738 -0.455 0.000 0.917 199 Q HN 0.716 nan 8.270 nan 0.000 0.443 200 G N -0.509 108.249 108.800 -0.070 0.000 4.566 200 G HA2 0.483 4.443 3.960 0.000 0.000 0.307 200 G HA3 0.483 4.443 3.960 0.000 0.000 0.307 200 G C -1.305 173.630 174.900 0.058 0.000 1.383 200 G CA -0.423 44.695 45.100 0.030 0.000 0.910 200 G HN 0.120 nan 8.290 nan 0.000 0.538 201 L N 1.283 122.522 121.223 0.027 0.000 2.457 201 L HA 0.204 4.544 4.340 0.000 0.000 0.266 201 L C 1.452 178.320 176.870 -0.003 0.000 0.979 201 L CA -0.651 54.197 54.840 0.013 0.000 0.857 201 L CB 1.790 43.852 42.059 0.005 0.000 1.213 201 L HN 0.309 nan 8.230 nan 0.000 0.418 202 S N 1.097 116.795 115.700 -0.003 0.000 2.427 202 S HA -0.227 4.243 4.470 0.000 0.000 0.261 202 S C 0.891 175.483 174.600 -0.013 0.000 1.091 202 S CA 2.120 60.315 58.200 -0.007 0.000 1.251 202 S CB -0.098 63.098 63.200 -0.007 0.000 1.160 202 S HN 0.680 nan 8.310 nan 0.000 0.436 203 S N 0.561 116.251 115.700 -0.017 0.000 2.726 203 S HA 0.608 5.078 4.470 0.000 0.000 0.308 203 S C -2.760 171.821 174.600 -0.030 0.000 1.115 203 S CA -1.960 56.227 58.200 -0.022 0.000 0.965 203 S CB 1.050 64.237 63.200 -0.020 0.000 1.145 203 S HN -0.047 nan 8.310 nan 0.000 0.532 204 P HA 0.293 nan 4.420 nan 0.000 0.280 204 P C -1.417 175.846 177.300 -0.061 0.000 1.278 204 P CA -0.413 62.657 63.100 -0.051 0.000 0.787 204 P CB 0.347 32.016 31.700 -0.051 0.000 1.163 205 V N -0.115 119.748 119.914 -0.085 0.000 2.569 205 V HA 0.289 4.409 4.120 0.000 0.000 0.301 205 V C -0.318 175.711 176.094 -0.109 0.000 1.044 205 V CA -0.362 61.882 62.300 -0.094 0.000 0.874 205 V CB 1.934 33.685 31.823 -0.118 0.000 1.002 205 V HN 0.462 nan 8.190 nan 0.000 0.424 206 T N 4.356 118.861 114.554 -0.083 0.000 2.867 206 T HA 0.496 4.846 4.350 0.000 0.000 0.282 206 T C -0.131 174.529 174.700 -0.067 0.000 1.000 206 T CA -0.572 61.479 62.100 -0.082 0.000 1.042 206 T CB 1.439 70.278 68.868 -0.048 0.000 0.973 206 T HN 0.445 nan 8.240 nan 0.000 0.465 207 K N 2.604 122.957 120.400 -0.078 0.000 2.877 207 K HA 0.316 4.637 4.320 0.000 0.000 0.176 207 K C -0.222 176.417 176.600 0.065 0.000 1.075 207 K CA -0.411 55.862 56.287 -0.024 0.000 0.939 207 K CB 0.177 32.637 32.500 -0.068 0.000 1.237 207 K HN 0.701 nan 8.250 nan 0.000 0.607 208 S N 0.703 116.456 115.700 0.089 0.000 2.616 208 S HA 0.793 5.263 4.470 0.000 0.000 0.277 208 S C -0.125 174.614 174.600 0.231 0.000 1.234 208 S CA -0.732 57.554 58.200 0.143 0.000 1.028 208 S CB 0.755 63.987 63.200 0.054 0.000 0.988 208 S HN 0.327 nan 8.310 nan 0.000 0.522 209 F N -1.151 118.892 119.950 0.156 0.000 2.645 209 F HA 0.646 5.173 4.527 0.000 0.000 0.310 209 F C -1.269 174.627 175.800 0.160 0.000 1.102 209 F CA -1.231 56.852 58.000 0.139 0.000 0.952 209 F CB 1.118 40.209 39.000 0.152 0.000 1.326 209 F HN 0.608 nan 8.300 nan 0.000 0.456 210 N N 1.588 120.401 118.700 0.188 0.000 2.399 210 N HA 0.333 5.074 4.740 0.000 0.000 0.295 210 N C -1.263 174.387 175.510 0.235 0.000 1.048 210 N CA -1.060 52.004 53.050 0.023 0.000 0.886 210 N CB 2.022 40.534 38.487 0.043 0.000 1.185 210 N HN 0.552 nan 8.380 nan 0.000 0.487 211 R N 1.388 121.944 120.500 0.093 0.000 2.404 211 R HA 0.144 4.484 4.340 0.000 0.000 0.315 211 R C 0.380 176.796 176.300 0.193 0.000 1.032 211 R CA 0.589 56.854 56.100 0.274 0.000 0.992 211 R CB -0.198 30.163 30.300 0.101 0.000 0.959 211 R HN 0.937 nan 8.270 nan 0.000 0.428 212 G N 3.272 112.214 108.800 0.238 0.000 2.427 212 G HA2 -0.160 3.800 3.960 0.000 0.000 0.193 212 G HA3 -0.160 3.800 3.960 0.000 0.000 0.193 212 G C -0.584 174.398 174.900 0.136 0.000 1.086 212 G CA -0.324 44.867 45.100 0.151 0.000 0.818 212 G HN 0.624 nan 8.290 nan 0.000 0.490 213 E N 0.000 120.299 120.200 0.165 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.479 56.400 0.132 0.000 0.976 213 E CB 0.000 29.802 29.700 0.170 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440