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 1za6_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPDS LAVSLGERVT LNcKSSQSLL YSGNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASAR ESGVPDRFSG SGSGTDFTLT ISSVQAEDVA VYYcQQYYSY DATA SEQUENCE PLTFGAGTKL ELKRTVAAPS VFIFPPSDEQ LKSGTASVVc LLNNFYPREA DATA SEQUENCE KVQWKVDNAL QSGNSQESVT EQDSKDSTYS LSSTLTLSKA DYEKHKVYAc DATA SEQUENCE EVTHQGLSSP VTKSFNRGEC 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 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 0.960 121.543 120.570 0.023 0.000 2.441 2 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 2 I C 0.091 176.211 176.117 0.005 0.000 1.049 2 I CA -0.514 60.790 61.300 0.007 0.000 1.381 2 I CB 1.050 39.044 38.000 -0.010 0.000 1.409 2 I HN -0.020 nan 8.210 nan 0.000 0.523 3 V N 7.245 127.164 119.914 0.008 0.000 2.398 3 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 3 V C 0.183 176.285 176.094 0.014 0.000 1.026 3 V CA -0.663 61.648 62.300 0.017 0.000 0.868 3 V CB 1.408 33.246 31.823 0.025 0.000 0.982 3 V HN 0.551 nan 8.190 nan 0.000 0.443 4 M N 3.718 123.328 119.600 0.017 0.000 2.180 4 M HA 0.481 4.961 4.480 -0.000 0.000 0.350 4 M C -0.141 176.191 176.300 0.053 0.000 1.125 4 M CA -0.004 55.304 55.300 0.013 0.000 1.031 4 M CB 1.090 33.676 32.600 -0.024 0.000 1.623 4 M HN 0.559 nan 8.290 nan 0.000 0.451 5 S N 3.330 119.068 115.700 0.064 0.000 2.482 5 S HA 0.617 5.087 4.470 -0.000 0.000 0.303 5 S C -0.386 174.280 174.600 0.110 0.000 1.091 5 S CA -0.857 57.393 58.200 0.084 0.000 1.057 5 S CB 2.076 65.320 63.200 0.073 0.000 1.031 5 S HN 0.541 nan 8.310 nan 0.000 0.485 6 Q N 1.021 120.899 119.800 0.130 0.000 2.351 6 Q HA 0.778 5.118 4.340 -0.000 0.000 0.273 6 Q C -0.866 175.220 176.000 0.144 0.000 1.077 6 Q CA -0.828 55.076 55.803 0.168 0.000 0.843 6 Q CB 2.161 31.022 28.738 0.204 0.000 1.367 6 Q HN 0.561 nan 8.270 nan 0.000 0.449 7 S N 1.002 116.795 115.700 0.156 0.000 2.543 7 S HA 0.561 5.031 4.470 -0.000 0.000 0.273 7 S C -2.811 171.858 174.600 0.116 0.000 1.152 7 S CA -1.069 57.202 58.200 0.117 0.000 0.910 7 S CB 1.805 65.062 63.200 0.094 0.000 1.105 7 S HN 0.384 nan 8.310 nan 0.000 0.465 8 P HA 0.444 nan 4.420 nan 0.000 0.280 8 P C -0.176 177.176 177.300 0.087 0.000 1.272 8 P CA -0.287 62.860 63.100 0.079 0.000 0.819 8 P CB 0.676 32.413 31.700 0.061 0.000 1.122 9 D N -0.540 119.905 120.400 0.075 0.000 2.133 9 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 9 D C 0.655 176.998 176.300 0.072 0.000 0.997 9 D CA 1.863 55.908 54.000 0.075 0.000 0.840 9 D CB -0.228 40.610 40.800 0.062 0.000 0.947 9 D HN 0.529 nan 8.370 nan 0.000 0.452 10 S N -0.864 114.877 115.700 0.068 0.000 2.542 10 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 10 S C -0.972 173.668 174.600 0.066 0.000 1.148 10 S CA -1.214 57.028 58.200 0.069 0.000 0.886 10 S CB 1.407 64.643 63.200 0.061 0.000 1.109 10 S HN 0.250 nan 8.310 nan 0.000 0.458 11 L N 0.067 121.334 121.223 0.073 0.000 2.409 11 L HA 1.041 5.381 4.340 -0.000 0.000 0.262 11 L C -0.856 176.059 176.870 0.074 0.000 0.992 11 L CA -1.226 53.653 54.840 0.064 0.000 0.817 11 L CB 1.789 43.879 42.059 0.052 0.000 1.350 11 L HN 0.980 nan 8.230 nan 0.000 0.411 12 A N 3.268 126.131 122.820 0.073 0.000 2.258 12 A HA 0.753 5.073 4.320 -0.000 0.000 0.316 12 A C -0.777 176.848 177.584 0.068 0.000 1.279 12 A CA -0.514 51.577 52.037 0.090 0.000 0.876 12 A CB 1.299 20.365 19.000 0.111 0.000 1.170 12 A HN 0.582 nan 8.150 nan 0.000 0.520 13 V N 2.331 122.280 119.914 0.058 0.000 2.769 13 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 13 V C 0.180 176.283 176.094 0.015 0.000 1.061 13 V CA -0.493 61.824 62.300 0.029 0.000 0.931 13 V CB 2.612 34.441 31.823 0.010 0.000 1.010 13 V HN 0.977 nan 8.190 nan 0.000 0.433 14 S N 4.781 120.480 115.700 -0.001 0.000 2.545 14 S HA 0.487 4.957 4.470 -0.000 0.000 0.275 14 S C -0.146 174.434 174.600 -0.034 0.000 1.299 14 S CA -0.488 57.700 58.200 -0.021 0.000 1.048 14 S CB 1.024 64.212 63.200 -0.019 0.000 0.938 14 S HN 0.746 nan 8.310 nan 0.000 0.496 15 L N 2.816 124.011 121.223 -0.046 0.000 2.605 15 L HA 0.217 4.557 4.340 -0.000 0.000 0.296 15 L C 1.343 178.185 176.870 -0.047 0.000 1.255 15 L CA 1.545 56.356 54.840 -0.048 0.000 0.879 15 L CB -0.330 41.697 42.059 -0.054 0.000 1.124 15 L HN 1.068 nan 8.230 nan 0.000 0.507 16 G N 2.422 111.190 108.800 -0.054 0.000 2.363 16 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.238 16 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.238 16 G C 0.449 175.313 174.900 -0.060 0.000 1.062 16 G CA 0.355 45.421 45.100 -0.056 0.000 0.629 16 G HN 0.707 nan 8.290 nan 0.000 0.514 17 E N 0.462 120.630 120.200 -0.053 0.000 2.470 17 E HA 0.296 4.646 4.350 -0.000 0.000 0.258 17 E C 0.711 177.268 176.600 -0.071 0.000 1.295 17 E CA -0.061 56.308 56.400 -0.052 0.000 1.032 17 E CB 0.315 29.992 29.700 -0.038 0.000 0.980 17 E HN 0.401 nan 8.360 nan 0.000 0.500 18 R N 0.744 121.203 120.500 -0.068 0.000 2.494 18 R HA 0.340 4.680 4.340 -0.000 0.000 0.305 18 R C -1.292 174.959 176.300 -0.082 0.000 0.959 18 R CA -0.489 55.558 56.100 -0.087 0.000 0.864 18 R CB 1.037 31.290 30.300 -0.078 0.000 1.159 18 R HN 0.337 nan 8.270 nan 0.000 0.446 19 V N 0.395 120.244 119.914 -0.110 0.000 2.628 19 V HA 0.686 4.805 4.120 -0.000 0.000 0.306 19 V C -0.453 175.565 176.094 -0.127 0.000 1.045 19 V CA -0.788 61.450 62.300 -0.104 0.000 0.905 19 V CB 1.753 33.511 31.823 -0.109 0.000 0.997 19 V HN 0.865 nan 8.190 nan 0.000 0.436 20 T N 2.504 116.999 114.554 -0.099 0.000 2.906 20 T HA 0.724 5.074 4.350 -0.000 0.000 0.302 20 T C -0.698 173.955 174.700 -0.078 0.000 1.002 20 T CA -0.434 61.603 62.100 -0.105 0.000 0.988 20 T CB 0.951 69.780 68.868 -0.067 0.000 0.972 20 T HN 0.639 nan 8.240 nan 0.000 0.447 21 L N 3.212 124.359 121.223 -0.127 0.000 2.309 21 L HA 0.524 4.864 4.340 -0.000 0.000 0.282 21 L C 0.336 177.257 176.870 0.084 0.000 1.036 21 L CA -0.929 53.894 54.840 -0.029 0.000 0.806 21 L CB 1.005 43.025 42.059 -0.066 0.000 1.220 21 L HN 0.594 nan 8.230 nan 0.000 0.429 22 N N 1.041 119.854 118.700 0.189 0.000 2.495 22 N HA 0.599 5.339 4.740 -0.000 0.000 0.280 22 N C -1.147 174.612 175.510 0.415 0.000 1.168 22 N CA -0.354 52.855 53.050 0.264 0.000 0.978 22 N CB 1.712 40.296 38.487 0.162 0.000 1.191 22 N HN 0.509 nan 8.380 nan 0.000 0.497 23 c N 1.747 120.590 118.600 0.405 0.000 2.833 23 c HA 0.393 4.963 4.570 -0.000 0.000 0.383 23 c C -1.424 172.836 174.090 0.282 0.000 1.058 23 c CA -0.852 55.658 56.329 0.303 0.000 1.259 23 c CB -0.446 42.172 42.510 0.180 0.000 1.726 23 c HN 0.789 nan 8.230 nan 0.000 0.484 24 K N 4.293 124.802 120.400 0.182 0.000 2.376 24 K HA 0.715 5.035 4.320 -0.000 0.000 0.257 24 K C -0.065 176.607 176.600 0.120 0.000 0.939 24 K CA 0.011 56.392 56.287 0.158 0.000 0.809 24 K CB 1.681 34.237 32.500 0.092 0.000 1.121 24 K HN 0.867 nan 8.250 nan 0.000 0.425 25 S N 1.624 117.411 115.700 0.145 0.000 2.617 25 S HA 0.122 4.592 4.470 -0.000 0.000 0.283 25 S C 0.927 175.551 174.600 0.040 0.000 1.189 25 S CA -0.360 57.882 58.200 0.071 0.000 1.036 25 S CB 1.565 64.797 63.200 0.053 0.000 1.014 25 S HN 0.677 nan 8.310 nan 0.000 0.522 26 S N 1.004 116.714 115.700 0.017 0.000 2.555 26 S HA 0.090 4.559 4.470 -0.000 0.000 0.230 26 S C 0.363 174.960 174.600 -0.005 0.000 0.978 26 S CA 0.060 58.266 58.200 0.009 0.000 0.934 26 S CB -0.635 62.572 63.200 0.010 0.000 0.766 26 S HN 0.814 nan 8.310 nan 0.000 0.533 27 Q N 0.468 120.256 119.800 -0.021 0.000 2.391 27 Q HA 0.427 4.767 4.340 -0.000 0.000 0.279 27 Q C -1.108 174.835 176.000 -0.096 0.000 1.028 27 Q CA -0.518 55.253 55.803 -0.053 0.000 0.836 27 Q CB 2.012 30.718 28.738 -0.054 0.000 1.414 27 Q HN 0.210 nan 8.270 nan 0.000 0.397 28 S N 1.045 116.672 115.700 -0.121 0.000 2.554 28 S HA 0.040 4.510 4.470 -0.000 0.000 0.290 28 S C 0.411 174.809 174.600 -0.336 0.000 1.309 28 S CA 0.228 58.342 58.200 -0.145 0.000 1.047 28 S CB 0.196 63.315 63.200 -0.136 0.000 0.828 28 S HN 0.549 nan 8.310 nan 0.000 0.509 29 L N 3.705 124.826 121.223 -0.170 0.000 3.066 29 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 29 L C -0.253 176.606 176.870 -0.019 0.000 1.232 29 L CA -0.342 54.319 54.840 -0.299 0.000 1.031 29 L CB 0.129 42.102 42.059 -0.144 0.000 1.379 29 L HN 0.471 nan 8.230 nan 0.000 0.563 30 L N 0.289 121.503 121.223 -0.015 0.000 2.262 30 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 30 L C -0.581 176.424 176.870 0.224 0.000 1.035 30 L CA -0.349 54.589 54.840 0.164 0.000 0.820 30 L CB 0.586 42.704 42.059 0.098 0.000 1.204 30 L HN -0.046 nan 8.230 nan 0.000 0.424 31 Y N 3.574 124.041 120.300 0.279 0.000 2.436 31 Y HA 0.178 4.728 4.550 -0.000 0.000 0.343 31 Y C 1.621 177.612 175.900 0.152 0.000 1.008 31 Y CA 0.288 58.551 58.100 0.272 0.000 1.241 31 Y CB 1.119 39.784 38.460 0.341 0.000 1.153 31 Y HN 0.894 nan 8.280 nan 0.000 0.521 32 S N 3.011 118.547 115.700 -0.273 0.000 2.383 32 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 32 S C 2.169 176.517 174.600 -0.420 0.000 1.030 32 S CA 1.243 59.276 58.200 -0.277 0.000 1.002 32 S CB -1.091 61.976 63.200 -0.222 0.000 0.829 32 S HN 0.903 nan 8.310 nan 0.000 0.467 33 G N 3.085 111.292 108.800 -0.988 0.000 2.476 33 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 33 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 33 G C 1.278 176.088 174.900 -0.149 0.000 1.164 33 G CA 1.055 45.781 45.100 -0.623 0.000 0.768 33 G HN 0.896 nan 8.290 nan 0.000 0.560 34 N N -1.750 116.979 118.700 0.049 0.000 2.170 34 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 34 N C 0.053 175.596 175.510 0.053 0.000 1.218 34 N CA -0.044 53.065 53.050 0.098 0.000 0.889 34 N CB 0.524 39.114 38.487 0.172 0.000 1.083 34 N HN -0.011 nan 8.380 nan 0.000 0.520 35 Q N 0.473 120.306 119.800 0.056 0.000 2.475 35 Q HA -0.141 4.199 4.340 -0.000 0.000 0.280 35 Q C -0.966 175.074 176.000 0.066 0.000 1.234 35 Q CA 1.217 57.050 55.803 0.049 0.000 0.873 35 Q CB -1.359 27.382 28.738 0.005 0.000 1.256 35 Q HN 0.647 nan 8.270 nan 0.000 0.475 36 K N 0.468 120.952 120.400 0.141 0.000 2.156 36 K HA 0.438 4.758 4.320 -0.000 0.000 0.250 36 K C 0.146 176.911 176.600 0.275 0.000 0.955 36 K CA -0.807 55.504 56.287 0.040 0.000 0.855 36 K CB 1.024 33.304 32.500 -0.367 0.000 1.101 36 K HN -0.039 nan 8.250 nan 0.000 0.434 37 N N 2.106 120.949 118.700 0.237 0.000 2.469 37 N HA 0.136 4.876 4.740 -0.000 0.000 0.253 37 N C -1.027 174.615 175.510 0.220 0.000 0.970 37 N CA -0.264 52.969 53.050 0.305 0.000 0.940 37 N CB 0.665 39.345 38.487 0.322 0.000 1.128 37 N HN 0.439 nan 8.380 nan 0.000 0.503 38 Y N 2.454 122.775 120.300 0.036 0.000 2.889 38 Y HA 0.205 4.755 4.550 -0.000 0.000 0.367 38 Y C 0.366 175.477 175.900 -1.315 0.000 1.197 38 Y CA -0.108 57.661 58.100 -0.551 0.000 1.993 38 Y CB -0.212 38.085 38.460 -0.270 0.000 2.112 38 Y HN 0.380 nan 8.280 nan 0.000 0.413 39 L N 0.696 121.363 121.223 -0.926 0.000 2.388 39 L HA 0.984 5.324 4.340 -0.000 0.000 0.264 39 L C -1.072 175.435 176.870 -0.605 0.000 0.998 39 L CA -0.673 53.628 54.840 -0.898 0.000 0.817 39 L CB 1.774 43.147 42.059 -1.144 0.000 1.338 39 L HN 0.142 nan 8.230 nan 0.000 0.414 40 A N 2.907 125.424 122.820 -0.504 0.000 2.498 40 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 40 A C -2.286 175.010 177.584 -0.481 0.000 1.075 40 A CA -0.450 51.382 52.037 -0.342 0.000 0.714 40 A CB 0.977 19.902 19.000 -0.125 0.000 1.299 40 A HN 0.723 nan 8.150 nan 0.000 0.407 41 W N 0.189 121.344 121.300 -0.243 0.000 2.573 41 W HA 0.678 5.338 4.660 -0.000 0.000 0.326 41 W C -0.993 175.356 176.519 -0.282 0.000 1.049 41 W CA 0.154 57.429 57.345 -0.117 0.000 1.220 41 W CB 1.394 30.846 29.460 -0.013 0.000 1.373 41 W HN 0.603 nan 8.180 nan 0.000 0.507 42 Y N 1.403 121.960 120.300 0.428 0.000 2.462 42 Y HA 0.326 4.876 4.550 -0.000 0.000 0.346 42 Y C -0.033 176.035 175.900 0.280 0.000 0.976 42 Y CA -1.232 57.065 58.100 0.328 0.000 1.044 42 Y CB 2.208 40.875 38.460 0.345 0.000 1.230 42 Y HN 0.265 nan 8.280 nan 0.000 0.455 43 Q N 3.598 123.550 119.800 0.254 0.000 2.331 43 Q HA 0.377 4.717 4.340 -0.000 0.000 0.267 43 Q C -1.610 174.365 176.000 -0.041 0.000 1.006 43 Q CA -0.758 54.986 55.803 -0.099 0.000 0.818 43 Q CB 1.899 30.553 28.738 -0.140 0.000 1.276 43 Q HN 0.821 nan 8.270 nan 0.000 0.450 44 Q N 3.580 123.306 119.800 -0.124 0.000 2.323 44 Q HA 0.419 4.759 4.340 -0.000 0.000 0.271 44 Q C -1.598 174.356 176.000 -0.076 0.000 1.048 44 Q CA -0.563 55.232 55.803 -0.012 0.000 0.792 44 Q CB 1.893 30.725 28.738 0.156 0.000 1.280 44 Q HN 0.517 nan 8.270 nan 0.000 0.441 45 K N 3.471 123.849 120.400 -0.037 0.000 2.156 45 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 45 K C -2.545 174.053 176.600 -0.003 0.000 0.955 45 K CA -2.112 54.157 56.287 -0.028 0.000 0.855 45 K CB 1.449 33.938 32.500 -0.018 0.000 1.101 45 K HN 0.440 nan 8.250 nan 0.000 0.434 46 P HA -0.170 nan 4.420 nan 0.000 0.260 46 P C -0.158 177.146 177.300 0.007 0.000 1.147 46 P CA 1.133 64.240 63.100 0.012 0.000 0.758 46 P CB 0.091 31.802 31.700 0.019 0.000 0.744 47 G N 2.346 111.148 108.800 0.004 0.000 2.334 47 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.279 47 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.279 47 G C -0.283 174.613 174.900 -0.008 0.000 0.918 47 G CA 0.345 45.442 45.100 -0.005 0.000 1.314 47 G HN 0.741 nan 8.290 nan 0.000 0.463 48 Q N -0.354 119.440 119.800 -0.010 0.000 2.438 48 Q HA 0.516 4.856 4.340 -0.000 0.000 0.272 48 Q C 0.233 176.224 176.000 -0.015 0.000 0.994 48 Q CA -0.230 55.568 55.803 -0.009 0.000 0.887 48 Q CB 1.182 29.918 28.738 -0.002 0.000 1.432 48 Q HN 0.900 nan 8.270 nan 0.000 0.392 49 S N 3.643 119.332 115.700 -0.018 0.000 2.544 49 S HA 0.251 4.721 4.470 -0.000 0.000 0.290 49 S C -1.943 172.654 174.600 -0.004 0.000 1.276 49 S CA -0.835 57.349 58.200 -0.027 0.000 1.075 49 S CB 0.039 63.226 63.200 -0.022 0.000 0.849 49 S HN 0.491 nan 8.310 nan 0.000 0.494 50 P HA 0.107 nan 4.420 nan 0.000 0.270 50 P C -0.745 176.632 177.300 0.129 0.000 1.227 50 P CA -0.278 62.859 63.100 0.061 0.000 0.788 50 P CB 0.493 32.195 31.700 0.003 0.000 0.926 51 K N 1.427 121.954 120.400 0.212 0.000 2.376 51 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 51 K C -0.774 176.013 176.600 0.311 0.000 0.939 51 K CA -1.043 55.366 56.287 0.202 0.000 0.809 51 K CB 0.932 33.483 32.500 0.086 0.000 1.121 51 K HN 0.286 nan 8.250 nan 0.000 0.425 52 L N 6.127 127.512 121.223 0.269 0.000 2.360 52 L HA 0.179 4.519 4.340 -0.000 0.000 0.276 52 L C -0.052 176.793 176.870 -0.041 0.000 1.121 52 L CA 0.437 55.274 54.840 -0.004 0.000 0.845 52 L CB 0.495 42.556 42.059 0.004 0.000 1.143 52 L HN 0.856 nan 8.230 nan 0.000 0.452 53 L N 4.926 126.100 121.223 -0.082 0.000 2.379 53 L HA 0.297 4.637 4.340 -0.000 0.000 0.190 53 L C 0.049 176.918 176.870 -0.002 0.000 1.111 53 L CA -0.081 54.719 54.840 -0.066 0.000 0.820 53 L CB -0.084 41.903 42.059 -0.121 0.000 1.046 53 L HN 0.430 nan 8.230 nan 0.000 0.485 54 I N -0.951 119.659 120.570 0.067 0.000 2.493 54 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 54 I C -1.027 175.183 176.117 0.155 0.000 0.998 54 I CA -0.539 60.851 61.300 0.151 0.000 1.137 54 I CB 1.492 39.637 38.000 0.243 0.000 1.310 54 I HN -0.017 nan 8.210 nan 0.000 0.445 55 Y N 3.294 123.609 120.300 0.025 0.000 2.570 55 Y HA 0.421 4.971 4.550 -0.000 0.000 0.345 55 Y C -0.592 175.390 175.900 0.136 0.000 1.014 55 Y CA -0.898 57.165 58.100 -0.060 0.000 1.063 55 Y CB 1.632 39.960 38.460 -0.221 0.000 1.272 55 Y HN 0.638 nan 8.280 nan 0.000 0.477 56 W N 3.834 124.870 121.300 -0.440 0.000 5.770 56 W HA -0.227 4.433 4.660 -0.000 0.000 0.389 56 W C 1.141 177.609 176.519 -0.085 0.000 1.469 56 W CA 0.632 57.841 57.345 -0.226 0.000 0.975 56 W CB -1.402 28.024 29.460 -0.056 0.000 2.622 56 W HN 1.018 nan 8.180 nan 0.000 1.500 57 A N -2.002 120.872 122.820 0.090 0.000 3.925 57 A HA -0.443 3.877 4.320 -0.000 0.000 0.247 57 A C 1.500 179.255 177.584 0.284 0.000 0.630 57 A CA 2.950 55.103 52.037 0.192 0.000 1.174 57 A CB -1.901 17.274 19.000 0.292 0.000 1.222 57 A HN 1.615 nan 8.150 nan 0.000 0.676 58 S N -2.417 113.429 115.700 0.242 0.000 3.051 58 S HA 0.639 5.109 4.470 -0.000 0.000 0.250 58 S C 0.074 174.781 174.600 0.178 0.000 0.906 58 S CA 1.137 59.455 58.200 0.197 0.000 1.234 58 S CB -0.098 63.199 63.200 0.161 0.000 1.175 58 S HN 2.196 nan 8.310 nan 0.000 0.635 59 A N 2.438 125.391 122.820 0.222 0.000 2.444 59 A HA 0.618 4.938 4.320 -0.000 0.000 0.332 59 A C 0.355 178.043 177.584 0.174 0.000 1.430 59 A CA -0.601 51.559 52.037 0.206 0.000 0.975 59 A CB 0.124 19.299 19.000 0.292 0.000 1.147 59 A HN 0.545 nan 8.150 nan 0.000 0.524 60 R N 1.779 122.356 120.500 0.129 0.000 2.623 60 R HA 0.074 4.413 4.340 -0.000 0.000 0.271 60 R C -0.108 176.244 176.300 0.086 0.000 1.043 60 R CA 0.024 56.186 56.100 0.103 0.000 1.083 60 R CB 0.394 30.752 30.300 0.096 0.000 0.974 60 R HN 0.707 nan 8.270 nan 0.000 0.436 61 E N 1.314 121.551 120.200 0.061 0.000 2.390 61 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 61 E C 1.016 177.638 176.600 0.037 0.000 1.076 61 E CA 0.763 57.186 56.400 0.038 0.000 0.905 61 E CB 1.184 30.890 29.700 0.010 0.000 0.984 61 E HN 0.675 nan 8.360 nan 0.000 0.427 62 S N 2.048 117.765 115.700 0.028 0.000 2.425 62 S HA -0.314 4.156 4.470 -0.000 0.000 0.256 62 S C 1.822 176.442 174.600 0.033 0.000 1.101 62 S CA 1.757 59.973 58.200 0.027 0.000 1.188 62 S CB -1.068 62.141 63.200 0.016 0.000 1.085 62 S HN 0.631 nan 8.310 nan 0.000 0.439 63 G N 1.025 109.843 108.800 0.030 0.000 2.603 63 G HA2 0.329 4.289 3.960 -0.000 0.000 0.214 63 G HA3 0.329 4.289 3.960 -0.000 0.000 0.214 63 G C 0.384 175.318 174.900 0.056 0.000 1.140 63 G CA 0.287 45.410 45.100 0.038 0.000 0.800 63 G HN 0.557 nan 8.290 nan 0.000 0.533 64 V N 3.502 123.449 119.914 0.055 0.000 2.644 64 V HA 0.097 4.217 4.120 -0.000 0.000 0.305 64 V C -1.483 174.712 176.094 0.168 0.000 1.053 64 V CA -1.253 61.101 62.300 0.090 0.000 1.186 64 V CB 0.652 32.494 31.823 0.031 0.000 0.895 64 V HN 0.178 nan 8.190 nan 0.000 0.490 65 P HA 0.137 nan 4.420 nan 0.000 0.269 65 P C -0.008 177.407 177.300 0.192 0.000 1.215 65 P CA -0.315 62.908 63.100 0.206 0.000 0.780 65 P CB 0.733 32.553 31.700 0.199 0.000 0.898 66 D N 1.829 122.275 120.400 0.077 0.000 2.221 66 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 66 D C 1.720 178.002 176.300 -0.030 0.000 0.982 66 D CA 1.217 55.239 54.000 0.037 0.000 0.857 66 D CB -0.603 40.203 40.800 0.009 0.000 0.934 66 D HN 0.562 nan 8.370 nan 0.000 0.475 67 R N -0.086 120.332 120.500 -0.135 0.000 2.355 67 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 67 R C -0.146 175.896 176.300 -0.430 0.000 1.107 67 R CA 0.431 56.348 56.100 -0.306 0.000 1.021 67 R CB -0.587 29.464 30.300 -0.415 0.000 0.852 67 R HN 0.037 nan 8.270 nan 0.000 0.475 68 F N 0.680 120.593 119.950 -0.062 0.000 2.415 68 F HA 0.454 4.981 4.527 -0.000 0.000 0.348 68 F C 0.032 175.779 175.800 -0.088 0.000 1.119 68 F CA -0.648 57.295 58.000 -0.094 0.000 1.069 68 F CB 2.128 41.093 39.000 -0.058 0.000 1.124 68 F HN -0.147 nan 8.300 nan 0.000 0.472 69 S N 1.107 116.838 115.700 0.051 0.000 2.543 69 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 69 S C -0.410 174.145 174.600 -0.076 0.000 1.148 69 S CA -0.871 57.330 58.200 0.001 0.000 0.914 69 S CB 1.844 65.036 63.200 -0.014 0.000 1.096 69 S HN 0.887 nan 8.310 nan 0.000 0.471 70 G N 1.334 110.120 108.800 -0.022 0.000 2.416 70 G HA2 0.727 4.687 3.960 -0.000 0.000 0.329 70 G HA3 0.727 4.687 3.960 -0.000 0.000 0.329 70 G C -0.505 174.457 174.900 0.102 0.000 1.173 70 G CA -0.429 44.664 45.100 -0.010 0.000 0.929 70 G HN 0.902 nan 8.290 nan 0.000 0.475 71 S N -0.170 115.621 115.700 0.151 0.000 2.776 71 S HA 0.961 5.431 4.470 -0.000 0.000 0.292 71 S C -0.040 174.695 174.600 0.225 0.000 1.187 71 S CA 0.163 58.455 58.200 0.154 0.000 0.834 71 S CB 1.592 64.832 63.200 0.067 0.000 1.199 71 S HN 2.616 nan 8.310 nan 0.000 0.514 72 G N -0.291 108.576 108.800 0.111 0.000 2.440 72 G HA2 0.422 4.382 3.960 -0.000 0.000 0.684 72 G HA3 0.422 4.382 3.960 -0.000 0.000 0.684 72 G C -0.632 174.206 174.900 -0.104 0.000 1.309 72 G CA -0.085 44.976 45.100 -0.064 0.000 0.931 72 G HN 1.890 nan 8.290 nan 0.000 0.612 73 S N -0.920 114.518 115.700 -0.437 0.000 2.543 73 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 73 S C 1.042 175.429 174.600 -0.355 0.000 1.149 73 S CA 1.340 59.411 58.200 -0.213 0.000 0.866 73 S CB 0.976 64.141 63.200 -0.059 0.000 1.111 73 S HN 2.981 nan 8.310 nan 0.000 0.457 74 G N 3.040 111.801 108.800 -0.065 0.000 3.274 74 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.313 74 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.313 74 G C 0.962 175.848 174.900 -0.024 0.000 1.295 74 G CA 1.691 46.767 45.100 -0.039 0.000 1.004 74 G HN 1.887 nan 8.290 nan 0.000 0.614 75 T N -1.616 112.832 114.554 -0.175 0.000 2.985 75 T HA 0.487 4.837 4.350 -0.000 0.000 0.254 75 T C 0.001 174.602 174.700 -0.166 0.000 1.021 75 T CA 1.128 63.190 62.100 -0.063 0.000 0.957 75 T CB 0.651 69.495 68.868 -0.040 0.000 1.047 75 T HN 0.495 nan 8.240 nan 0.000 0.511 76 D N 0.765 120.839 120.400 -0.543 0.000 2.593 76 D HA 0.636 5.276 4.640 -0.000 0.000 0.251 76 D C -1.189 174.650 176.300 -0.769 0.000 1.140 76 D CA -0.435 53.321 54.000 -0.407 0.000 0.855 76 D CB 1.270 41.956 40.800 -0.190 0.000 1.267 76 D HN 0.161 nan 8.370 nan 0.000 0.532 77 F N 0.064 120.089 119.950 0.125 0.000 2.631 77 F HA 0.788 5.315 4.527 -0.000 0.000 0.328 77 F C 0.459 176.445 175.800 0.310 0.000 1.067 77 F CA -0.862 57.270 58.000 0.220 0.000 0.969 77 F CB 2.131 41.297 39.000 0.276 0.000 1.332 77 F HN 0.170 nan 8.300 nan 0.000 0.490 78 T N -0.295 114.540 114.554 0.468 0.000 3.012 78 T HA 0.625 4.975 4.350 -0.000 0.000 0.330 78 T C -1.975 172.615 174.700 -0.184 0.000 1.321 78 T CA -0.689 61.532 62.100 0.201 0.000 1.067 78 T CB 1.581 70.484 68.868 0.058 0.000 1.235 78 T HN 0.659 nan 8.240 nan 0.000 0.479 79 L N 1.765 122.547 121.223 -0.735 0.000 2.317 79 L HA 0.862 5.202 4.340 -0.000 0.000 0.281 79 L C -0.315 176.258 176.870 -0.495 0.000 1.024 79 L CA 0.112 54.352 54.840 -0.999 0.000 0.810 79 L CB 2.012 42.997 42.059 -1.791 0.000 1.240 79 L HN 1.049 nan 8.230 nan 0.000 0.427 80 T N 6.026 120.385 114.554 -0.325 0.000 2.937 80 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 80 T C -0.796 173.779 174.700 -0.208 0.000 0.991 80 T CA -0.338 61.629 62.100 -0.223 0.000 0.990 80 T CB 0.407 69.183 68.868 -0.152 0.000 0.991 80 T HN 0.465 nan 8.240 nan 0.000 0.440 81 I N 4.581 125.001 120.570 -0.251 0.000 2.321 81 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 81 I C 1.742 177.705 176.117 -0.257 0.000 0.998 81 I CA -0.550 60.533 61.300 -0.360 0.000 1.227 81 I CB 1.915 39.652 38.000 -0.438 0.000 1.368 81 I HN 0.795 nan 8.210 nan 0.000 0.466 82 S N 3.619 119.177 115.700 -0.238 0.000 2.368 82 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 82 S C 0.818 175.331 174.600 -0.145 0.000 1.030 82 S CA 0.741 58.844 58.200 -0.161 0.000 0.999 82 S CB -0.182 62.938 63.200 -0.133 0.000 0.844 82 S HN 0.714 nan 8.310 nan 0.000 0.459 83 S N 1.694 117.289 115.700 -0.174 0.000 2.620 83 S HA 0.592 5.062 4.470 -0.000 0.000 0.244 83 S C -0.268 174.236 174.600 -0.160 0.000 1.192 83 S CA -0.746 57.371 58.200 -0.137 0.000 1.148 83 S CB 0.718 63.853 63.200 -0.108 0.000 1.106 83 S HN 0.630 nan 8.310 nan 0.000 0.474 84 V N 1.180 121.010 119.914 -0.141 0.000 3.388 84 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 84 V C 0.273 176.313 176.094 -0.090 0.000 1.160 84 V CA 0.046 62.272 62.300 -0.124 0.000 1.277 84 V CB -0.209 31.572 31.823 -0.071 0.000 1.018 84 V HN 0.956 nan 8.190 nan 0.000 0.504 85 Q N 0.283 120.049 119.800 -0.057 0.000 2.456 85 Q HA 0.722 5.062 4.340 -0.000 0.000 0.283 85 Q C 0.744 176.745 176.000 0.001 0.000 1.084 85 Q CA -0.077 55.709 55.803 -0.030 0.000 0.801 85 Q CB 2.032 30.758 28.738 -0.021 0.000 1.434 85 Q HN 0.930 nan 8.270 nan 0.000 0.419 86 A N 1.333 124.150 122.820 -0.005 0.000 1.892 86 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 86 A C 1.359 178.960 177.584 0.028 0.000 1.188 86 A CA 2.318 54.354 52.037 -0.002 0.000 0.631 86 A CB -0.631 18.358 19.000 -0.019 0.000 0.822 86 A HN 0.874 nan 8.150 nan 0.000 0.447 87 E N 0.693 120.919 120.200 0.044 0.000 2.097 87 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 87 E C 1.210 177.885 176.600 0.125 0.000 1.000 87 E CA 1.357 57.800 56.400 0.073 0.000 0.804 87 E CB -0.407 29.344 29.700 0.085 0.000 0.740 87 E HN 0.570 nan 8.360 nan 0.000 0.454 88 D N 0.387 120.890 120.400 0.172 0.000 2.389 88 D HA -0.080 4.560 4.640 -0.000 0.000 0.221 88 D C -0.126 176.347 176.300 0.288 0.000 0.974 88 D CA 0.446 54.629 54.000 0.305 0.000 0.923 88 D CB -0.163 40.788 40.800 0.253 0.000 0.892 88 D HN 0.025 nan 8.370 nan 0.000 0.518 89 V N 0.738 120.746 119.914 0.157 0.000 2.421 89 V HA 0.411 4.531 4.120 -0.000 0.000 0.271 89 V C 0.624 176.765 176.094 0.078 0.000 1.031 89 V CA 0.326 62.700 62.300 0.125 0.000 1.032 89 V CB 0.105 31.967 31.823 0.064 0.000 1.009 89 V HN 0.284 nan 8.190 nan 0.000 0.477 90 A N 5.174 128.027 122.820 0.055 0.000 2.809 90 A HA 0.805 5.125 4.320 -0.000 0.000 0.310 90 A C -1.384 176.078 177.584 -0.203 0.000 1.138 90 A CA -0.436 51.529 52.037 -0.120 0.000 0.610 90 A CB 1.236 20.069 19.000 -0.278 0.000 1.432 90 A HN 0.414 nan 8.150 nan 0.000 0.597 91 V N 0.528 120.213 119.914 -0.382 0.000 2.540 91 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 91 V C -1.566 174.123 176.094 -0.674 0.000 1.035 91 V CA -0.292 61.769 62.300 -0.400 0.000 0.873 91 V CB 1.210 32.823 31.823 -0.350 0.000 0.992 91 V HN 0.654 nan 8.190 nan 0.000 0.428 92 Y N 4.029 124.212 120.300 -0.195 0.000 2.341 92 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 92 Y C -0.425 175.422 175.900 -0.089 0.000 1.014 92 Y CA -0.537 57.552 58.100 -0.019 0.000 1.111 92 Y CB 1.444 39.993 38.460 0.148 0.000 1.194 92 Y HN 0.526 nan 8.280 nan 0.000 0.462 93 Y N 1.621 122.195 120.300 0.456 0.000 2.462 93 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 93 Y C -0.215 175.815 175.900 0.218 0.000 0.976 93 Y CA -1.249 57.060 58.100 0.348 0.000 1.044 93 Y CB 1.638 40.310 38.460 0.354 0.000 1.230 93 Y HN 0.720 nan 8.280 nan 0.000 0.455 94 c N 2.086 120.719 118.600 0.056 0.000 2.456 94 c HA 0.809 5.379 4.570 -0.000 0.000 0.325 94 c C -0.833 173.102 174.090 -0.257 0.000 1.217 94 c CA -0.588 55.420 56.329 -0.536 0.000 1.687 94 c CB 1.325 43.085 42.510 -1.250 0.000 2.270 94 c HN 0.884 nan 8.230 nan 0.000 0.499 95 Q N 2.149 121.724 119.800 -0.375 0.000 2.345 95 Q HA 0.489 4.829 4.340 -0.000 0.000 0.275 95 Q C -1.553 174.163 176.000 -0.473 0.000 1.063 95 Q CA -0.072 55.434 55.803 -0.495 0.000 0.819 95 Q CB 2.393 30.573 28.738 -0.931 0.000 1.356 95 Q HN 0.980 nan 8.270 nan 0.000 0.418 96 Q N 2.073 121.610 119.800 -0.438 0.000 2.257 96 Q HA 0.353 4.693 4.340 -0.000 0.000 0.255 96 Q C -1.101 174.703 176.000 -0.326 0.000 0.920 96 Q CA -0.255 55.274 55.803 -0.457 0.000 0.927 96 Q CB 0.632 29.177 28.738 -0.322 0.000 1.229 96 Q HN 0.631 nan 8.270 nan 0.000 0.433 97 Y N 0.673 120.896 120.300 -0.127 0.000 2.713 97 Y HA 0.334 4.884 4.550 -0.000 0.000 0.269 97 Y C 0.106 175.976 175.900 -0.050 0.000 1.106 97 Y CA -1.304 56.735 58.100 -0.102 0.000 1.174 97 Y CB -0.504 37.902 38.460 -0.089 0.000 1.186 97 Y HN 0.751 nan 8.280 nan 0.000 0.555 98 Y N 2.131 122.260 120.300 -0.285 0.000 2.220 98 Y HA 0.120 4.670 4.550 -0.000 0.000 0.291 98 Y C 0.773 176.453 175.900 -0.367 0.000 1.129 98 Y CA 0.839 58.731 58.100 -0.347 0.000 1.161 98 Y CB 0.237 38.527 38.460 -0.282 0.000 0.997 98 Y HN 0.288 nan 8.280 nan 0.000 0.522 99 S N -2.162 113.376 115.700 -0.269 0.000 2.570 99 S HA 0.427 4.897 4.470 -0.000 0.000 0.270 99 S C -1.602 172.849 174.600 -0.248 0.000 1.149 99 S CA -0.993 56.990 58.200 -0.361 0.000 0.837 99 S CB 0.688 63.783 63.200 -0.174 0.000 1.124 99 S HN 0.053 nan 8.310 nan 0.000 0.465 100 Y N 1.857 122.137 120.300 -0.032 0.000 2.307 100 Y HA 0.558 5.108 4.550 -0.000 0.000 0.324 100 Y C -1.612 174.286 175.900 -0.003 0.000 1.238 100 Y CA -1.787 56.306 58.100 -0.011 0.000 1.280 100 Y CB 0.043 38.496 38.460 -0.012 0.000 1.248 100 Y HN 0.550 nan 8.280 nan 0.000 0.508 101 P HA 0.136 nan 4.420 nan 0.000 0.271 101 P C -0.711 176.703 177.300 0.189 0.000 1.218 101 P CA -0.273 62.947 63.100 0.200 0.000 0.780 101 P CB 0.914 32.677 31.700 0.104 0.000 0.901 102 L N 1.677 123.046 121.223 0.244 0.000 2.490 102 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 102 L C 0.825 177.714 176.870 0.031 0.000 1.201 102 L CA 0.721 55.628 54.840 0.111 0.000 0.869 102 L CB -0.018 42.119 42.059 0.130 0.000 1.123 102 L HN 0.435 nan 8.230 nan 0.000 0.484 103 T N 3.195 117.686 114.554 -0.106 0.000 2.848 103 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 103 T C -0.571 174.002 174.700 -0.212 0.000 0.995 103 T CA -0.366 61.697 62.100 -0.062 0.000 0.970 103 T CB 0.871 69.729 68.868 -0.016 0.000 0.976 103 T HN 0.114 nan 8.240 nan 0.000 0.441 104 F N 0.905 120.829 119.950 -0.043 0.000 2.440 104 F HA 0.675 5.202 4.527 -0.000 0.000 0.328 104 F C 1.267 177.063 175.800 -0.007 0.000 1.070 104 F CA -0.744 57.227 58.000 -0.048 0.000 1.011 104 F CB 1.114 40.034 39.000 -0.134 0.000 1.226 104 F HN 0.634 nan 8.300 nan 0.000 0.491 105 G N -0.182 108.758 108.800 0.234 0.000 2.504 105 G HA2 0.440 4.400 3.960 -0.000 0.000 0.288 105 G HA3 0.440 4.400 3.960 -0.000 0.000 0.288 105 G C 0.403 175.477 174.900 0.290 0.000 1.182 105 G CA -0.348 44.871 45.100 0.199 0.000 0.894 105 G HN 0.885 nan 8.290 nan 0.000 0.521 106 A N -0.401 122.555 122.820 0.227 0.000 2.239 106 A HA 0.496 4.816 4.320 -0.000 0.000 0.209 106 A C 1.570 179.353 177.584 0.333 0.000 1.171 106 A CA 1.295 53.478 52.037 0.242 0.000 0.768 106 A CB -1.076 18.015 19.000 0.152 0.000 0.790 106 A HN 2.559 nan 8.150 nan 0.000 0.478 107 G N -1.786 107.217 108.800 0.338 0.000 2.757 107 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 107 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 107 G C -0.310 174.622 174.900 0.054 0.000 1.452 107 G CA -0.239 44.926 45.100 0.108 0.000 0.922 107 G HN 0.663 nan 8.290 nan 0.000 0.588 108 T N 1.559 116.141 114.554 0.047 0.000 2.859 108 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 108 T C 0.250 174.989 174.700 0.065 0.000 1.005 108 T CA -0.405 61.755 62.100 0.100 0.000 1.025 108 T CB 1.665 70.638 68.868 0.175 0.000 0.977 108 T HN 0.750 nan 8.240 nan 0.000 0.458 109 K N 3.069 123.511 120.400 0.069 0.000 2.293 109 K HA 0.499 4.819 4.320 -0.000 0.000 0.267 109 K C -1.234 175.434 176.600 0.112 0.000 1.010 109 K CA -0.865 55.460 56.287 0.063 0.000 0.875 109 K CB 0.332 32.860 32.500 0.048 0.000 1.106 109 K HN 0.336 nan 8.250 nan 0.000 0.450 110 L N 3.728 125.046 121.223 0.158 0.000 2.260 110 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 110 L C -0.654 176.299 176.870 0.138 0.000 1.057 110 L CA 0.301 55.245 54.840 0.174 0.000 0.811 110 L CB 0.780 43.012 42.059 0.288 0.000 1.184 110 L HN 0.798 nan 8.230 nan 0.000 0.429 111 E N 5.028 125.301 120.200 0.123 0.000 2.187 111 E HA 0.290 4.640 4.350 -0.000 0.000 0.268 111 E C -1.623 175.047 176.600 0.118 0.000 0.896 111 E CA -0.850 55.630 56.400 0.133 0.000 0.766 111 E CB 1.610 31.406 29.700 0.160 0.000 1.142 111 E HN 0.569 nan 8.360 nan 0.000 0.408 112 L N 4.066 125.347 121.223 0.098 0.000 2.312 112 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 112 L C -0.751 176.156 176.870 0.062 0.000 1.070 112 L CA -0.182 54.689 54.840 0.051 0.000 0.805 112 L CB 0.995 43.054 42.059 -0.001 0.000 1.174 112 L HN 0.621 nan 8.230 nan 0.000 0.434 113 K N 4.558 124.968 120.400 0.016 0.000 2.201 113 K HA 0.310 4.630 4.320 -0.000 0.000 0.278 113 K C 0.479 176.917 176.600 -0.270 0.000 1.027 113 K CA -0.298 55.963 56.287 -0.043 0.000 0.909 113 K CB 1.579 34.105 32.500 0.043 0.000 1.062 113 K HN 0.614 nan 8.250 nan 0.000 0.465 114 R N 0.374 120.485 120.500 -0.648 0.000 2.302 114 R HA 0.193 4.533 4.340 -0.000 0.000 0.187 114 R C -0.713 175.375 176.300 -0.352 0.000 0.904 114 R CA 0.046 55.846 56.100 -0.500 0.000 1.105 114 R CB 0.543 30.481 30.300 -0.603 0.000 1.239 114 R HN 0.640 nan 8.270 nan 0.000 0.620 115 T N -1.218 113.088 114.554 -0.414 0.000 3.067 115 T HA 0.030 4.380 4.350 -0.000 0.000 0.411 115 T C -0.488 174.220 174.700 0.014 0.000 1.567 115 T CA -0.608 61.427 62.100 -0.110 0.000 0.980 115 T CB -0.153 68.678 68.868 -0.061 0.000 1.699 115 T HN 0.030 nan 8.240 nan 0.000 0.461 116 V N 1.520 121.545 119.914 0.186 0.000 2.625 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 116 V C 1.080 177.326 176.094 0.254 0.000 1.055 116 V CA 1.025 63.510 62.300 0.309 0.000 1.209 116 V CB -0.128 31.823 31.823 0.214 0.000 0.877 116 V HN 1.533 nan 8.190 nan 0.000 0.489 117 A N 4.776 127.812 122.820 0.359 0.000 2.371 117 A HA 0.880 5.200 4.320 -0.000 0.000 0.311 117 A C -0.044 177.732 177.584 0.320 0.000 1.068 117 A CA -0.194 51.998 52.037 0.258 0.000 0.744 117 A CB 1.554 20.671 19.000 0.195 0.000 1.239 117 A HN 1.329 nan 8.150 nan 0.000 0.435 118 A N 3.673 126.636 122.820 0.237 0.000 2.304 118 A HA 0.831 5.151 4.320 -0.000 0.000 0.301 118 A C -2.233 175.408 177.584 0.095 0.000 1.132 118 A CA -1.660 50.507 52.037 0.217 0.000 0.819 118 A CB -0.018 19.089 19.000 0.179 0.000 1.094 118 A HN 0.643 nan 8.150 nan 0.000 0.492 119 P HA 0.192 nan 4.420 nan 0.000 0.274 119 P C -0.398 176.923 177.300 0.034 0.000 1.260 119 P CA -0.103 62.973 63.100 -0.040 0.000 0.793 119 P CB 0.681 32.191 31.700 -0.317 0.000 1.048 120 S N -0.430 115.332 115.700 0.103 0.000 2.502 120 S HA 0.420 4.890 4.470 -0.000 0.000 0.304 120 S C -0.305 174.381 174.600 0.144 0.000 1.097 120 S CA -0.613 57.657 58.200 0.117 0.000 1.045 120 S CB 1.031 64.386 63.200 0.258 0.000 1.019 120 S HN 0.166 nan 8.310 nan 0.000 0.481 121 V N 4.149 123.988 119.914 -0.124 0.000 2.612 121 V HA 0.698 4.818 4.120 -0.000 0.000 0.301 121 V C -0.966 174.841 176.094 -0.479 0.000 1.046 121 V CA -0.445 61.783 62.300 -0.120 0.000 0.946 121 V CB 0.926 32.658 31.823 -0.152 0.000 1.003 121 V HN 0.777 nan 8.190 nan 0.000 0.459 122 F N 3.429 123.333 119.950 -0.076 0.000 2.643 122 F HA 0.795 5.322 4.527 -0.000 0.000 0.314 122 F C -0.558 175.133 175.800 -0.182 0.000 1.096 122 F CA -0.945 56.944 58.000 -0.184 0.000 0.953 122 F CB 1.924 40.785 39.000 -0.231 0.000 1.345 122 F HN 0.354 nan 8.300 nan 0.000 0.468 123 I N 1.111 121.580 120.570 -0.169 0.000 2.752 123 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 123 I C -2.100 173.867 176.117 -0.250 0.000 1.219 123 I CA -0.973 60.332 61.300 0.008 0.000 1.030 123 I CB 1.624 39.744 38.000 0.200 0.000 1.259 123 I HN 0.383 nan 8.210 nan 0.000 0.423 124 F N 7.620 127.681 119.950 0.185 0.000 2.547 124 F HA 0.696 5.223 4.527 -0.000 0.000 0.316 124 F C -2.398 173.359 175.800 -0.072 0.000 1.121 124 F CA -1.585 56.437 58.000 0.036 0.000 0.911 124 F CB 2.111 41.132 39.000 0.036 0.000 1.179 124 F HN 0.249 nan 8.300 nan 0.000 0.443 125 P HA 0.273 nan 4.420 nan 0.000 0.287 125 P C -2.735 174.454 177.300 -0.185 0.000 1.270 125 P CA -2.014 60.823 63.100 -0.438 0.000 0.844 125 P CB 0.990 32.077 31.700 -1.021 0.000 1.068 126 P HA -0.029 nan 4.420 nan 0.000 0.264 126 P C 0.311 177.524 177.300 -0.144 0.000 1.183 126 P CA 0.438 63.407 63.100 -0.218 0.000 0.763 126 P CB 0.199 31.650 31.700 -0.416 0.000 0.807 127 S N 1.701 117.339 115.700 -0.103 0.000 2.584 127 S HA 0.055 4.525 4.470 -0.000 0.000 0.270 127 S C 0.959 175.527 174.600 -0.053 0.000 1.346 127 S CA -0.421 57.741 58.200 -0.063 0.000 1.018 127 S CB 0.564 63.731 63.200 -0.055 0.000 0.899 127 S HN 0.427 nan 8.310 nan 0.000 0.542 128 D N 1.543 121.930 120.400 -0.022 0.000 2.144 128 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 128 D C 1.665 177.956 176.300 -0.015 0.000 0.984 128 D CA 1.531 55.529 54.000 -0.005 0.000 0.834 128 D CB -0.191 40.616 40.800 0.011 0.000 0.955 128 D HN 0.709 nan 8.370 nan 0.000 0.465 129 E N 1.188 121.375 120.200 -0.021 0.000 2.070 129 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 129 E C 1.995 178.576 176.600 -0.033 0.000 1.004 129 E CA 0.883 57.269 56.400 -0.023 0.000 0.805 129 E CB -0.441 29.244 29.700 -0.027 0.000 0.744 129 E HN 0.350 nan 8.360 nan 0.000 0.451 130 Q N 0.262 120.032 119.800 -0.049 0.000 2.119 130 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 130 Q C 2.124 178.087 176.000 -0.062 0.000 0.972 130 Q CA 0.999 56.764 55.803 -0.063 0.000 0.847 130 Q CB -0.077 28.607 28.738 -0.090 0.000 0.903 130 Q HN 0.331 nan 8.270 nan 0.000 0.433 131 L N 0.650 121.837 121.223 -0.059 0.000 2.131 131 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 131 L C 2.473 179.337 176.870 -0.009 0.000 1.092 131 L CA 1.230 56.047 54.840 -0.038 0.000 0.759 131 L CB -0.304 41.751 42.059 -0.006 0.000 0.903 131 L HN 0.110 nan 8.230 nan 0.000 0.435 132 K N -0.223 120.172 120.400 -0.008 0.000 2.063 132 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 132 K C 2.234 178.830 176.600 -0.006 0.000 1.048 132 K CA 1.738 58.024 56.287 -0.002 0.000 0.928 132 K CB -0.277 32.220 32.500 -0.005 0.000 0.713 132 K HN 0.235 nan 8.250 nan 0.000 0.442 133 S N -0.386 115.304 115.700 -0.017 0.000 2.419 133 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 133 S C 1.399 175.990 174.600 -0.015 0.000 1.019 133 S CA 1.193 59.382 58.200 -0.019 0.000 0.982 133 S CB -0.127 63.055 63.200 -0.029 0.000 0.789 133 S HN 0.643 nan 8.310 nan 0.000 0.490 134 G N 0.250 109.042 108.800 -0.013 0.000 2.135 134 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.183 134 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.183 134 G C 0.001 174.892 174.900 -0.014 0.000 1.004 134 G CA 0.010 45.108 45.100 -0.004 0.000 0.677 134 G HN 0.470 nan 8.290 nan 0.000 0.512 135 T N -0.256 114.275 114.554 -0.038 0.000 2.916 135 T HA 0.802 5.152 4.350 -0.000 0.000 0.305 135 T C -0.521 174.106 174.700 -0.122 0.000 1.119 135 T CA 0.393 62.456 62.100 -0.063 0.000 1.008 135 T CB 1.968 70.799 68.868 -0.062 0.000 1.129 135 T HN 1.577 nan 8.240 nan 0.000 0.480 136 A N 2.070 124.791 122.820 -0.165 0.000 2.353 136 A HA 0.761 5.081 4.320 -0.000 0.000 0.299 136 A C -0.381 177.038 177.584 -0.275 0.000 1.089 136 A CA -0.788 51.057 52.037 -0.320 0.000 0.736 136 A CB 0.982 19.675 19.000 -0.511 0.000 1.195 136 A HN 0.859 nan 8.150 nan 0.000 0.447 137 S N 1.420 116.961 115.700 -0.265 0.000 2.707 137 S HA 0.579 5.049 4.470 -0.000 0.000 0.303 137 S C -0.743 173.738 174.600 -0.199 0.000 1.132 137 S CA -0.680 57.390 58.200 -0.218 0.000 1.046 137 S CB 1.153 64.264 63.200 -0.149 0.000 1.004 137 S HN 1.459 nan 8.310 nan 0.000 0.483 138 V N 4.505 124.274 119.914 -0.241 0.000 2.407 138 V HA 0.573 4.693 4.120 -0.000 0.000 0.278 138 V C -0.467 175.635 176.094 0.012 0.000 1.037 138 V CA -0.392 61.843 62.300 -0.109 0.000 0.900 138 V CB 1.301 33.047 31.823 -0.129 0.000 0.983 138 V HN 0.855 nan 8.190 nan 0.000 0.459 139 V N 6.450 126.498 119.914 0.222 0.000 2.481 139 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 139 V C 0.046 176.484 176.094 0.572 0.000 1.042 139 V CA -0.408 62.100 62.300 0.347 0.000 0.928 139 V CB 1.412 33.391 31.823 0.260 0.000 0.986 139 V HN 0.998 nan 8.190 nan 0.000 0.462 140 c N 6.910 125.835 118.600 0.541 0.000 2.397 140 c HA 0.718 5.288 4.570 -0.000 0.000 0.325 140 c C -0.771 173.491 174.090 0.287 0.000 1.201 140 c CA -0.669 55.895 56.329 0.391 0.000 1.377 140 c CB 0.523 43.126 42.510 0.155 0.000 2.038 140 c HN 0.831 nan 8.230 nan 0.000 0.457 141 L N 7.434 128.844 121.223 0.310 0.000 2.305 141 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 141 L C -0.961 176.040 176.870 0.218 0.000 1.013 141 L CA -0.117 54.882 54.840 0.264 0.000 0.819 141 L CB 1.167 43.415 42.059 0.315 0.000 1.227 141 L HN 0.633 nan 8.230 nan 0.000 0.417 142 L N 4.868 126.149 121.223 0.096 0.000 2.283 142 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 142 L C -0.378 176.558 176.870 0.110 0.000 1.033 142 L CA -0.459 54.367 54.840 -0.023 0.000 0.848 142 L CB 0.709 42.553 42.059 -0.359 0.000 1.226 142 L HN 0.630 nan 8.230 nan 0.000 0.429 143 N N 3.764 122.590 118.700 0.210 0.000 2.434 143 N HA 0.229 4.969 4.740 -0.000 0.000 0.272 143 N C -0.360 175.325 175.510 0.291 0.000 1.040 143 N CA -0.149 53.046 53.050 0.242 0.000 0.956 143 N CB 0.543 39.129 38.487 0.164 0.000 1.108 143 N HN 0.434 nan 8.380 nan 0.000 0.481 144 N N 2.020 120.909 118.700 0.313 0.000 2.648 144 N HA -0.213 4.527 4.740 -0.000 0.000 0.265 144 N C -1.171 174.507 175.510 0.280 0.000 1.100 144 N CA 0.800 53.980 53.050 0.216 0.000 0.715 144 N CB -1.530 37.032 38.487 0.124 0.000 0.881 144 N HN 0.373 nan 8.380 nan 0.000 0.548 145 F N -1.609 118.359 119.950 0.029 0.000 2.572 145 F HA 0.734 5.261 4.527 -0.000 0.000 0.342 145 F C 1.110 177.003 175.800 0.156 0.000 1.064 145 F CA -1.410 56.567 58.000 -0.038 0.000 1.008 145 F CB 0.215 38.991 39.000 -0.373 0.000 1.303 145 F HN -0.017 nan 8.300 nan 0.000 0.492 146 Y N 0.736 121.134 120.300 0.163 0.000 2.581 146 Y HA 0.492 5.042 4.550 -0.000 0.000 0.221 146 Y C -2.214 173.874 175.900 0.313 0.000 1.013 146 Y CA -0.827 57.371 58.100 0.162 0.000 1.293 146 Y CB -0.966 37.589 38.460 0.157 0.000 1.082 146 Y HN 0.334 nan 8.280 nan 0.000 0.482 147 P HA -0.028 nan 4.420 nan 0.000 0.261 147 P C 0.469 177.781 177.300 0.019 0.000 1.173 147 P CA 0.781 63.653 63.100 -0.379 0.000 0.760 147 P CB 0.281 31.899 31.700 -0.136 0.000 0.783 148 R N 2.930 123.315 120.500 -0.192 0.000 2.200 148 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 148 R C 0.568 176.892 176.300 0.040 0.000 1.127 148 R CA 0.881 56.769 56.100 -0.354 0.000 0.989 148 R CB 0.017 29.798 30.300 -0.864 0.000 0.869 148 R HN 0.573 nan 8.270 nan 0.000 0.459 149 E N 0.441 120.684 120.200 0.071 0.000 2.220 149 E HA 0.236 4.586 4.350 -0.000 0.000 0.272 149 E C -1.466 175.272 176.600 0.229 0.000 1.099 149 E CA -0.208 56.251 56.400 0.099 0.000 0.907 149 E CB 0.665 30.378 29.700 0.022 0.000 1.022 149 E HN 0.298 nan 8.360 nan 0.000 0.428 150 A N 4.489 127.418 122.820 0.180 0.000 2.572 150 A HA 0.638 4.957 4.320 -0.000 0.000 0.295 150 A C -1.502 176.088 177.584 0.010 0.000 1.072 150 A CA -0.998 51.109 52.037 0.116 0.000 0.691 150 A CB 1.602 20.573 19.000 -0.048 0.000 1.291 150 A HN 0.496 nan 8.150 nan 0.000 0.404 151 K N 0.164 120.545 120.400 -0.031 0.000 2.378 151 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 151 K C -1.241 175.297 176.600 -0.103 0.000 0.931 151 K CA -0.467 55.790 56.287 -0.050 0.000 0.794 151 K CB 2.263 34.743 32.500 -0.033 0.000 1.181 151 K HN 0.403 nan 8.250 nan 0.000 0.425 152 V N 2.541 122.384 119.914 -0.118 0.000 2.495 152 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 152 V C -0.777 175.182 176.094 -0.225 0.000 1.031 152 V CA -0.767 61.399 62.300 -0.223 0.000 0.871 152 V CB 1.719 33.391 31.823 -0.252 0.000 0.988 152 V HN 0.604 nan 8.190 nan 0.000 0.432 153 Q N 2.451 122.071 119.800 -0.300 0.000 2.342 153 Q HA 0.549 4.889 4.340 -0.000 0.000 0.267 153 Q C -1.737 174.088 176.000 -0.292 0.000 1.038 153 Q CA -0.240 55.453 55.803 -0.184 0.000 0.832 153 Q CB 2.050 30.726 28.738 -0.103 0.000 1.323 153 Q HN 0.682 nan 8.270 nan 0.000 0.448 154 W N 2.508 123.811 121.300 0.005 0.000 2.573 154 W HA 0.585 5.245 4.660 -0.000 0.000 0.326 154 W C -0.391 176.132 176.519 0.005 0.000 1.049 154 W CA -0.618 56.734 57.345 0.011 0.000 1.220 154 W CB 1.612 31.079 29.460 0.013 0.000 1.373 154 W HN 0.254 nan 8.180 nan 0.000 0.507 155 K N 2.586 123.171 120.400 0.309 0.000 2.541 155 K HA 0.477 4.797 4.320 -0.000 0.000 0.250 155 K C -1.455 175.253 176.600 0.180 0.000 0.950 155 K CA -0.843 55.544 56.287 0.166 0.000 0.805 155 K CB 2.372 34.913 32.500 0.068 0.000 1.166 155 K HN 0.149 nan 8.250 nan 0.000 0.430 156 V N 3.687 123.674 119.914 0.121 0.000 2.347 156 V HA 0.110 4.230 4.120 -0.000 0.000 0.280 156 V C -0.269 175.765 176.094 -0.100 0.000 1.021 156 V CA -0.468 61.897 62.300 0.109 0.000 0.847 156 V CB 1.169 33.080 31.823 0.147 0.000 0.990 156 V HN 0.859 nan 8.190 nan 0.000 0.444 157 D N 4.393 124.698 120.400 -0.158 0.000 2.737 157 D HA -0.216 4.424 4.640 -0.000 0.000 0.238 157 D C 0.868 177.116 176.300 -0.087 0.000 1.157 157 D CA 1.193 55.109 54.000 -0.139 0.000 0.694 157 D CB -0.953 39.779 40.800 -0.113 0.000 1.021 157 D HN 1.027 nan 8.370 nan 0.000 0.420 158 N N -1.710 116.952 118.700 -0.064 0.000 2.701 158 N HA -0.290 4.450 4.740 -0.000 0.000 0.250 158 N C -0.734 174.758 175.510 -0.030 0.000 1.046 158 N CA 1.333 54.361 53.050 -0.037 0.000 0.733 158 N CB -0.396 38.069 38.487 -0.037 0.000 0.973 158 N HN 0.580 nan 8.380 nan 0.000 0.541 159 A N -0.019 122.780 122.820 -0.034 0.000 2.330 159 A HA 0.635 4.955 4.320 -0.000 0.000 0.327 159 A C -0.283 177.303 177.584 0.003 0.000 1.155 159 A CA -0.706 51.312 52.037 -0.032 0.000 0.803 159 A CB 1.046 19.998 19.000 -0.080 0.000 1.208 159 A HN 0.379 nan 8.150 nan 0.000 0.477 160 L N 1.811 123.042 121.223 0.013 0.000 2.410 160 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 160 L C -0.115 176.785 176.870 0.051 0.000 1.144 160 L CA 0.664 55.527 54.840 0.039 0.000 0.863 160 L CB 0.438 42.514 42.059 0.028 0.000 1.140 160 L HN 0.642 nan 8.230 nan 0.000 0.463 161 Q N 3.383 123.243 119.800 0.100 0.000 2.257 161 Q HA 0.518 4.858 4.340 -0.000 0.000 0.255 161 Q C -0.893 175.166 176.000 0.099 0.000 0.920 161 Q CA -0.205 55.657 55.803 0.098 0.000 0.927 161 Q CB 1.786 30.610 28.738 0.142 0.000 1.229 161 Q HN 0.727 nan 8.270 nan 0.000 0.433 162 S N -0.301 115.436 115.700 0.061 0.000 2.536 162 S HA 0.608 5.078 4.470 -0.000 0.000 0.287 162 S C 0.334 174.958 174.600 0.040 0.000 1.101 162 S CA -0.166 58.068 58.200 0.056 0.000 0.950 162 S CB 1.814 65.038 63.200 0.041 0.000 1.056 162 S HN 0.835 nan 8.310 nan 0.000 0.481 163 G N 2.561 111.387 108.800 0.044 0.000 2.258 163 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.274 163 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.274 163 G C 0.210 175.119 174.900 0.015 0.000 1.021 163 G CA 0.635 45.753 45.100 0.030 0.000 0.798 163 G HN 0.852 nan 8.290 nan 0.000 0.507 164 N N -1.109 117.594 118.700 0.005 0.000 2.305 164 N HA 0.207 4.947 4.740 -0.000 0.000 0.248 164 N C 0.129 175.598 175.510 -0.068 0.000 1.290 164 N CA 0.572 53.602 53.050 -0.033 0.000 0.873 164 N CB 0.369 38.827 38.487 -0.049 0.000 1.261 164 N HN 0.781 nan 8.380 nan 0.000 0.504 165 S N -0.361 115.332 115.700 -0.012 0.000 2.599 165 S HA 0.634 5.104 4.470 -0.000 0.000 0.294 165 S C -0.839 173.799 174.600 0.063 0.000 1.094 165 S CA -0.543 57.662 58.200 0.009 0.000 0.931 165 S CB 2.665 65.958 63.200 0.155 0.000 1.093 165 S HN 0.182 nan 8.310 nan 0.000 0.488 166 Q N 0.478 120.327 119.800 0.081 0.000 2.284 166 Q HA 0.436 4.776 4.340 -0.000 0.000 0.269 166 Q C -1.726 174.335 176.000 0.101 0.000 1.026 166 Q CA -0.463 55.385 55.803 0.075 0.000 0.831 166 Q CB 2.462 31.223 28.738 0.037 0.000 1.322 166 Q HN 0.764 nan 8.270 nan 0.000 0.419 167 E N 0.632 120.888 120.200 0.094 0.000 2.221 167 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 167 E C -1.178 175.466 176.600 0.073 0.000 0.933 167 E CA -0.596 55.861 56.400 0.097 0.000 0.809 167 E CB 2.294 32.052 29.700 0.096 0.000 1.190 167 E HN 0.289 nan 8.360 nan 0.000 0.406 168 S N 0.873 116.620 115.700 0.079 0.000 2.541 168 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 168 S C -1.347 173.307 174.600 0.090 0.000 1.112 168 S CA -0.669 57.571 58.200 0.068 0.000 0.925 168 S CB 0.908 64.141 63.200 0.055 0.000 1.067 168 S HN 0.249 nan 8.310 nan 0.000 0.479 169 V N 3.562 123.527 119.914 0.084 0.000 2.715 169 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 169 V C 0.793 176.952 176.094 0.108 0.000 1.054 169 V CA -0.733 61.636 62.300 0.115 0.000 0.928 169 V CB 1.824 33.692 31.823 0.076 0.000 1.007 169 V HN 1.033 nan 8.190 nan 0.000 0.437 170 T N 0.465 115.106 114.554 0.145 0.000 2.788 170 T HA 0.459 4.809 4.350 -0.000 0.000 0.280 170 T C 0.011 174.811 174.700 0.166 0.000 0.984 170 T CA -0.622 61.553 62.100 0.125 0.000 0.972 170 T CB 0.832 69.763 68.868 0.105 0.000 1.039 170 T HN 0.894 nan 8.240 nan 0.000 0.530 171 E N 0.344 120.613 120.200 0.114 0.000 2.366 171 E HA 0.152 4.502 4.350 -0.000 0.000 0.266 171 E C -0.067 176.582 176.600 0.082 0.000 1.051 171 E CA -0.884 55.589 56.400 0.122 0.000 0.884 171 E CB 0.533 30.270 29.700 0.062 0.000 1.006 171 E HN 0.677 nan 8.360 nan 0.000 0.417 172 Q N 1.875 121.704 119.800 0.048 0.000 2.269 172 Q HA -0.102 4.238 4.340 -0.000 0.000 0.300 172 Q C -0.383 175.515 176.000 -0.170 0.000 1.070 172 Q CA 0.076 55.688 55.803 -0.319 0.000 0.957 172 Q CB 0.478 29.014 28.738 -0.337 0.000 1.131 172 Q HN 0.592 nan 8.270 nan 0.000 0.377 173 D N 1.334 121.616 120.400 -0.197 0.000 2.443 173 D HA -0.111 4.529 4.640 -0.000 0.000 0.234 173 D C 0.684 176.937 176.300 -0.077 0.000 1.172 173 D CA 0.737 54.675 54.000 -0.103 0.000 0.878 173 D CB 0.885 41.628 40.800 -0.096 0.000 1.204 173 D HN 0.485 nan 8.370 nan 0.000 0.453 174 S N 1.527 117.202 115.700 -0.041 0.000 2.496 174 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 174 S C 1.246 175.832 174.600 -0.025 0.000 0.996 174 S CA 0.823 59.009 58.200 -0.022 0.000 0.927 174 S CB -0.027 63.170 63.200 -0.006 0.000 0.774 174 S HN 0.482 nan 8.310 nan 0.000 0.524 175 K N 0.301 120.680 120.400 -0.035 0.000 2.325 175 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 175 K C 0.927 177.499 176.600 -0.047 0.000 1.128 175 K CA 0.905 57.172 56.287 -0.032 0.000 0.931 175 K CB 0.042 32.529 32.500 -0.022 0.000 1.125 175 K HN 0.383 nan 8.250 nan 0.000 0.487 176 D N -0.074 120.291 120.400 -0.058 0.000 2.363 176 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 176 D C -0.364 175.868 176.300 -0.113 0.000 1.093 176 D CA 0.027 53.984 54.000 -0.071 0.000 0.837 176 D CB 0.354 41.125 40.800 -0.048 0.000 0.948 176 D HN -0.080 nan 8.370 nan 0.000 0.507 177 S N -0.509 115.114 115.700 -0.129 0.000 3.521 177 S HA -0.180 4.290 4.470 -0.000 0.000 0.362 177 S C 0.460 174.903 174.600 -0.261 0.000 1.044 177 S CA 1.057 59.147 58.200 -0.184 0.000 1.091 177 S CB -2.703 60.396 63.200 -0.168 0.000 0.908 177 S HN 0.840 nan 8.310 nan 0.000 0.473 178 T N -1.817 112.578 114.554 -0.266 0.000 2.940 178 T HA 0.773 5.122 4.350 -0.000 0.000 0.288 178 T C -0.198 174.206 174.700 -0.494 0.000 1.033 178 T CA -0.804 61.105 62.100 -0.318 0.000 1.033 178 T CB 1.165 69.962 68.868 -0.117 0.000 1.079 178 T HN 0.122 nan 8.240 nan 0.000 0.496 179 Y N 0.051 120.107 120.300 -0.407 0.000 2.496 179 Y HA 0.721 5.271 4.550 -0.000 0.000 0.325 179 Y C 0.831 176.562 175.900 -0.282 0.000 1.271 179 Y CA -0.941 56.853 58.100 -0.511 0.000 1.368 179 Y CB 1.609 39.510 38.460 -0.932 0.000 1.415 179 Y HN 0.826 nan 8.280 nan 0.000 0.527 180 S N 0.728 116.594 115.700 0.278 0.000 2.537 180 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 180 S C -1.904 172.995 174.600 0.498 0.000 1.142 180 S CA -0.776 57.730 58.200 0.509 0.000 0.870 180 S CB 1.865 65.207 63.200 0.236 0.000 1.112 180 S HN 0.569 nan 8.310 nan 0.000 0.466 181 L N 2.349 123.812 121.223 0.400 0.000 2.455 181 L HA 0.803 5.143 4.340 -0.000 0.000 0.264 181 L C -1.226 175.729 176.870 0.142 0.000 0.968 181 L CA -0.282 54.699 54.840 0.236 0.000 0.827 181 L CB 1.977 44.148 42.059 0.186 0.000 1.317 181 L HN 0.812 nan 8.230 nan 0.000 0.407 182 S N 1.761 117.540 115.700 0.132 0.000 2.605 182 S HA 0.561 5.031 4.470 -0.000 0.000 0.308 182 S C -0.724 173.968 174.600 0.154 0.000 1.113 182 S CA -0.611 57.673 58.200 0.139 0.000 1.049 182 S CB 1.676 64.947 63.200 0.117 0.000 1.001 182 S HN 0.568 nan 8.310 nan 0.000 0.480 183 S N 2.412 118.241 115.700 0.215 0.000 2.456 183 S HA 0.626 5.096 4.470 -0.000 0.000 0.316 183 S C -0.575 174.277 174.600 0.419 0.000 1.089 183 S CA -0.338 58.045 58.200 0.305 0.000 1.101 183 S CB 0.676 64.081 63.200 0.341 0.000 0.995 183 S HN 0.771 nan 8.310 nan 0.000 0.468 184 T N 5.465 120.161 114.554 0.236 0.000 2.779 184 T HA 0.429 4.779 4.350 -0.000 0.000 0.280 184 T C -0.861 173.758 174.700 -0.136 0.000 0.987 184 T CA -0.375 61.772 62.100 0.079 0.000 0.966 184 T CB 0.927 69.808 68.868 0.022 0.000 0.933 184 T HN 0.507 nan 8.240 nan 0.000 0.442 185 L N 5.333 126.263 121.223 -0.489 0.000 2.265 185 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 185 L C 0.202 176.813 176.870 -0.431 0.000 1.033 185 L CA -0.084 54.322 54.840 -0.723 0.000 0.814 185 L CB 0.614 41.755 42.059 -1.529 0.000 1.203 185 L HN 0.732 nan 8.230 nan 0.000 0.423 186 T N 5.007 119.396 114.554 -0.276 0.000 2.797 186 T HA 0.765 5.115 4.350 -0.000 0.000 0.279 186 T C -0.410 174.201 174.700 -0.148 0.000 0.991 186 T CA -0.754 61.231 62.100 -0.191 0.000 0.979 186 T CB 1.108 69.901 68.868 -0.124 0.000 0.943 186 T HN 0.670 nan 8.240 nan 0.000 0.444 187 L N -0.448 120.700 121.223 -0.125 0.000 2.540 187 L HA 0.794 5.134 4.340 -0.000 0.000 0.256 187 L C -0.302 176.554 176.870 -0.025 0.000 1.001 187 L CA -1.345 53.462 54.840 -0.054 0.000 0.843 187 L CB 1.957 44.001 42.059 -0.026 0.000 1.436 187 L HN 0.717 nan 8.230 nan 0.000 0.410 188 S N -0.169 115.540 115.700 0.015 0.000 2.549 188 S HA 0.088 4.558 4.470 -0.000 0.000 0.283 188 S C 0.868 175.513 174.600 0.076 0.000 1.320 188 S CA -0.097 58.119 58.200 0.026 0.000 1.058 188 S CB 1.371 64.587 63.200 0.028 0.000 0.882 188 S HN 0.934 nan 8.310 nan 0.000 0.498 189 K N 1.996 122.431 120.400 0.058 0.000 2.242 189 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 189 K C 1.903 178.602 176.600 0.165 0.000 1.045 189 K CA 1.549 57.907 56.287 0.118 0.000 0.930 189 K CB -0.694 31.846 32.500 0.067 0.000 0.726 189 K HN 0.809 nan 8.250 nan 0.000 0.462 190 A N 1.095 123.975 122.820 0.101 0.000 1.840 190 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 190 A C 1.918 179.550 177.584 0.079 0.000 1.198 190 A CA 1.659 53.739 52.037 0.073 0.000 0.608 190 A CB -0.688 18.336 19.000 0.040 0.000 0.839 190 A HN 0.401 nan 8.150 nan 0.000 0.443 191 D N -1.977 118.480 120.400 0.095 0.000 2.309 191 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 191 D C 1.503 177.931 176.300 0.214 0.000 0.968 191 D CA 0.981 55.049 54.000 0.113 0.000 0.882 191 D CB -0.193 40.686 40.800 0.131 0.000 0.918 191 D HN 0.532 nan 8.370 nan 0.000 0.503 192 Y N 1.717 122.083 120.300 0.110 0.000 2.184 192 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 192 Y C 2.042 178.091 175.900 0.247 0.000 1.129 192 Y CA 2.064 60.276 58.100 0.188 0.000 1.144 192 Y CB -0.322 38.197 38.460 0.098 0.000 0.995 192 Y HN 0.084 nan 8.280 nan 0.000 0.513 193 E N -0.642 119.557 120.200 -0.002 0.000 2.274 193 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 193 E C 1.944 178.470 176.600 -0.123 0.000 0.996 193 E CA 0.774 57.103 56.400 -0.118 0.000 0.840 193 E CB -0.251 29.457 29.700 0.013 0.000 0.772 193 E HN 0.152 nan 8.360 nan 0.000 0.491 194 K N 0.367 120.695 120.400 -0.120 0.000 2.439 194 K HA -0.000 4.320 4.320 -0.000 0.000 0.197 194 K C 0.065 176.423 176.600 -0.404 0.000 1.041 194 K CA 0.535 56.671 56.287 -0.253 0.000 0.970 194 K CB 0.140 32.455 32.500 -0.308 0.000 0.773 194 K HN 0.307 nan 8.250 nan 0.000 0.479 195 H N -0.824 118.206 119.070 -0.068 0.000 2.812 195 H HA 0.188 4.744 4.556 -0.000 0.000 0.355 195 H C 0.791 175.918 175.328 -0.336 0.000 1.207 195 H CA -0.481 55.487 56.048 -0.134 0.000 1.217 195 H CB 2.002 31.748 29.762 -0.027 0.000 1.874 195 H HN -0.195 nan 8.280 nan 0.000 0.581 196 K N 0.635 120.848 120.400 -0.313 0.000 2.544 196 K HA 0.099 4.419 4.320 -0.000 0.000 0.213 196 K C -0.631 175.578 176.600 -0.651 0.000 1.392 196 K CA 0.319 56.328 56.287 -0.464 0.000 0.980 196 K CB 0.477 32.839 32.500 -0.229 0.000 1.177 196 K HN 0.206 nan 8.250 nan 0.000 0.570 197 V N 3.371 122.917 119.914 -0.613 0.000 2.348 197 V HA 0.299 4.419 4.120 -0.000 0.000 0.270 197 V C -1.033 174.711 176.094 -0.584 0.000 1.037 197 V CA -0.499 61.505 62.300 -0.493 0.000 0.872 197 V CB 0.328 32.006 31.823 -0.242 0.000 1.002 197 V HN 0.108 nan 8.190 nan 0.000 0.464 198 Y N 3.937 123.965 120.300 -0.453 0.000 2.721 198 Y HA 0.664 5.214 4.550 -0.000 0.000 0.328 198 Y C 0.539 176.298 175.900 -0.236 0.000 1.003 198 Y CA -0.719 57.100 58.100 -0.469 0.000 1.275 198 Y CB 1.372 39.205 38.460 -1.045 0.000 1.097 198 Y HN 0.664 nan 8.280 nan 0.000 0.514 199 A N 2.166 125.078 122.820 0.154 0.000 2.317 199 A HA 0.591 4.911 4.320 -0.000 0.000 0.327 199 A C -1.025 176.613 177.584 0.088 0.000 1.178 199 A CA -0.588 51.511 52.037 0.103 0.000 0.817 199 A CB 0.880 19.890 19.000 0.016 0.000 1.189 199 A HN 0.780 nan 8.150 nan 0.000 0.489 200 c N 2.147 120.676 118.600 -0.117 0.000 2.298 200 c HA 0.668 5.238 4.570 -0.000 0.000 0.323 200 c C -0.138 173.751 174.090 -0.336 0.000 1.284 200 c CA -0.378 55.637 56.329 -0.523 0.000 1.577 200 c CB -0.052 42.115 42.510 -0.573 0.000 2.249 200 c HN 0.900 nan 8.230 nan 0.000 0.497 201 E N 4.856 124.845 120.200 -0.352 0.000 2.183 201 E HA 0.432 4.782 4.350 -0.000 0.000 0.250 201 E C -0.901 175.574 176.600 -0.209 0.000 0.901 201 E CA -0.282 55.989 56.400 -0.216 0.000 0.741 201 E CB 1.185 30.797 29.700 -0.146 0.000 1.182 201 E HN 0.682 nan 8.360 nan 0.000 0.425 202 V N 3.566 123.370 119.914 -0.183 0.000 2.614 202 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 202 V C 0.277 176.313 176.094 -0.098 0.000 1.049 202 V CA 0.110 62.315 62.300 -0.158 0.000 1.038 202 V CB 1.476 33.204 31.823 -0.157 0.000 0.980 202 V HN 0.657 nan 8.190 nan 0.000 0.481 203 T N 4.344 118.852 114.554 -0.076 0.000 3.141 203 T HA 0.350 4.699 4.350 -0.000 0.000 0.377 203 T C -0.564 174.151 174.700 0.024 0.000 1.258 203 T CA -0.302 61.779 62.100 -0.031 0.000 1.263 203 T CB 0.051 68.895 68.868 -0.041 0.000 1.066 203 T HN 0.837 nan 8.240 nan 0.000 0.546 204 H N 1.078 120.110 119.070 -0.064 0.000 2.713 204 H HA 0.453 5.009 4.556 -0.000 0.000 0.340 204 H C 1.290 176.623 175.328 0.009 0.000 1.271 204 H CA -0.645 55.386 56.048 -0.027 0.000 1.306 204 H CB 1.541 31.286 29.762 -0.027 0.000 1.839 204 H HN 0.362 nan 8.280 nan 0.000 0.627 205 Q N 0.489 119.774 119.800 -0.860 0.000 2.096 205 Q HA 0.020 4.360 4.340 -0.000 0.000 0.197 205 Q C 1.456 177.339 176.000 -0.195 0.000 0.964 205 Q CA 1.193 56.712 55.803 -0.473 0.000 0.838 205 Q CB -0.300 28.147 28.738 -0.485 0.000 0.906 205 Q HN 0.894 nan 8.270 nan 0.000 0.444 206 G N 0.908 109.686 108.800 -0.037 0.000 2.776 206 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 206 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 206 G C 0.268 175.251 174.900 0.139 0.000 1.145 206 G CA -0.088 45.119 45.100 0.178 0.000 0.791 206 G HN 0.189 nan 8.290 nan 0.000 0.530 207 L N 1.409 122.695 121.223 0.104 0.000 2.272 207 L HA 0.221 4.561 4.340 -0.000 0.000 0.289 207 L C 1.685 178.568 176.870 0.022 0.000 1.032 207 L CA -0.503 54.374 54.840 0.062 0.000 0.810 207 L CB 1.864 43.959 42.059 0.059 0.000 1.205 207 L HN 0.172 nan 8.230 nan 0.000 0.422 208 S N 0.737 116.446 115.700 0.016 0.000 2.423 208 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 208 S C 0.712 175.309 174.600 -0.004 0.000 1.014 208 S CA 0.464 58.666 58.200 0.004 0.000 0.965 208 S CB -0.113 63.090 63.200 0.005 0.000 0.785 208 S HN 0.719 nan 8.310 nan 0.000 0.495 209 S N 0.114 115.810 115.700 -0.005 0.000 2.556 209 S HA 0.656 5.126 4.470 -0.000 0.000 0.271 209 S C -3.518 171.071 174.600 -0.019 0.000 1.135 209 S CA -1.672 56.520 58.200 -0.014 0.000 0.858 209 S CB 0.914 64.105 63.200 -0.015 0.000 1.114 209 S HN -0.018 nan 8.310 nan 0.000 0.468 210 P HA 0.189 nan 4.420 nan 0.000 0.260 210 P C -0.817 176.455 177.300 -0.047 0.000 1.185 210 P CA -0.053 63.024 63.100 -0.038 0.000 0.763 210 P CB 0.299 31.974 31.700 -0.042 0.000 0.776 211 V N 4.503 124.382 119.914 -0.057 0.000 2.644 211 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 211 V C 0.470 176.510 176.094 -0.091 0.000 1.053 211 V CA 0.220 62.478 62.300 -0.070 0.000 0.987 211 V CB 1.807 33.586 31.823 -0.074 0.000 1.006 211 V HN 0.504 nan 8.190 nan 0.000 0.472 212 T N 4.864 119.366 114.554 -0.087 0.000 3.011 212 T HA 0.437 4.787 4.350 -0.000 0.000 0.303 212 T C -0.820 173.830 174.700 -0.083 0.000 0.997 212 T CA -0.809 61.235 62.100 -0.093 0.000 1.007 212 T CB 1.171 69.994 68.868 -0.075 0.000 1.017 212 T HN 0.442 nan 8.240 nan 0.000 0.443 213 K N 1.859 122.207 120.400 -0.086 0.000 2.259 213 K HA 0.858 5.178 4.320 -0.000 0.000 0.252 213 K C -0.321 176.284 176.600 0.009 0.000 0.936 213 K CA -0.725 55.527 56.287 -0.059 0.000 0.810 213 K CB 2.230 34.672 32.500 -0.096 0.000 1.143 213 K HN 0.634 nan 8.250 nan 0.000 0.427 214 S N 1.756 117.492 115.700 0.059 0.000 2.672 214 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 214 S C -1.825 172.911 174.600 0.227 0.000 1.171 214 S CA -0.756 57.519 58.200 0.125 0.000 0.817 214 S CB 0.757 63.970 63.200 0.022 0.000 1.150 214 S HN 0.481 nan 8.310 nan 0.000 0.478 215 F N 0.295 120.319 119.950 0.124 0.000 2.711 215 F HA 0.749 5.276 4.527 -0.000 0.000 0.313 215 F C -1.307 174.550 175.800 0.094 0.000 1.141 215 F CA -0.960 57.107 58.000 0.111 0.000 0.941 215 F CB 0.929 40.020 39.000 0.152 0.000 1.349 215 F HN 0.472 nan 8.300 nan 0.000 0.464 216 N N 1.012 119.859 118.700 0.244 0.000 2.284 216 N HA 0.281 5.021 4.740 -0.000 0.000 0.300 216 N C -1.237 174.428 175.510 0.259 0.000 1.047 216 N CA -0.844 52.231 53.050 0.042 0.000 0.821 216 N CB 2.586 41.074 38.487 0.001 0.000 1.337 216 N HN 0.744 nan 8.380 nan 0.000 0.482 217 R N 1.382 121.937 120.500 0.091 0.000 2.903 217 R HA 0.099 4.439 4.340 -0.000 0.000 0.315 217 R C 0.410 176.787 176.300 0.129 0.000 1.219 217 R CA 0.569 56.769 56.100 0.166 0.000 0.977 217 R CB -0.859 29.379 30.300 -0.103 0.000 1.042 217 R HN 0.824 nan 8.270 nan 0.000 0.466 218 G N 2.240 111.155 108.800 0.191 0.000 2.623 218 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.085 218 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.085 218 G C -1.217 173.746 174.900 0.105 0.000 1.116 218 G CA -0.748 44.422 45.100 0.116 0.000 1.200 218 G HN 0.454 nan 8.290 nan 0.000 0.556 219 E N 0.000 120.248 120.200 0.080 0.000 2.437 219 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 219 E C 0.666 177.304 176.600 0.065 0.000 1.030 219 E CA 0.212 56.650 56.400 0.063 0.000 0.934 219 E CB 0.218 29.948 29.700 0.049 0.000 0.943 219 E HN 0.677 nan 8.360 nan 0.000 0.444 220 C N 0.000 119.328 119.300 0.047 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.040 59.018 0.037 0.000 1.963 220 C CB 0.000 27.758 27.740 0.030 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568