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 2i2v_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.138 0.000 1.055 1 S CA 0.000 58.278 58.200 0.131 0.000 1.107 1 S CB 0.000 63.056 63.200 -0.240 0.000 0.593 2 R N -0.885 119.666 120.500 0.086 0.000 1.789 2 R HA -0.327 4.013 4.340 -0.000 0.000 0.113 2 R C 1.803 178.147 176.300 0.074 0.000 0.946 2 R CA 3.000 59.137 56.100 0.062 0.000 1.115 2 R CB -2.732 27.581 30.300 0.023 0.000 0.510 2 R HN 1.105 nan 8.270 nan 0.000 0.457 3 V N -2.184 117.763 119.914 0.055 0.000 2.343 3 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 3 V C 2.139 178.248 176.094 0.026 0.000 1.051 3 V CA 2.347 64.659 62.300 0.020 0.000 1.036 3 V CB -1.054 30.761 31.823 -0.013 0.000 0.654 3 V HN 0.584 nan 8.190 nan 0.000 0.451 4 A N -0.423 122.457 122.820 0.099 0.000 2.239 4 A HA 0.051 4.371 4.320 -0.000 0.000 0.209 4 A C 1.977 179.678 177.584 0.196 0.000 1.171 4 A CA 0.912 53.025 52.037 0.127 0.000 0.768 4 A CB -0.382 18.764 19.000 0.244 0.000 0.790 4 A HN 0.540 nan 8.150 nan 0.000 0.478 5 K N -0.480 120.026 120.400 0.176 0.000 2.360 5 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 5 K C 0.610 177.280 176.600 0.118 0.000 1.049 5 K CA 0.634 57.020 56.287 0.165 0.000 1.049 5 K CB -0.012 32.579 32.500 0.152 0.000 0.881 5 K HN 0.332 nan 8.250 nan 0.000 0.542 6 A N 3.353 126.230 122.820 0.095 0.000 2.438 6 A HA 0.234 4.554 4.320 -0.000 0.000 0.280 6 A C -1.684 175.968 177.584 0.114 0.000 1.160 6 A CA -0.940 51.143 52.037 0.076 0.000 0.821 6 A CB 0.153 19.177 19.000 0.039 0.000 1.101 6 A HN -0.078 nan 8.150 nan 0.000 0.515 7 P HA -0.105 nan 4.420 nan 0.000 0.220 7 P C 1.054 178.413 177.300 0.099 0.000 1.144 7 P CA 1.704 64.858 63.100 0.089 0.000 0.800 7 P CB -0.050 31.682 31.700 0.053 0.000 0.772 8 V N -5.087 114.884 119.914 0.094 0.000 0.542 8 V HA -0.315 3.805 4.120 -0.000 0.000 0.092 8 V C 0.687 176.807 176.094 0.044 0.000 2.107 8 V CA 1.318 63.670 62.300 0.088 0.000 3.514 8 V CB -2.172 29.750 31.823 0.164 0.000 0.805 8 V HN -0.063 nan 8.190 nan 0.000 0.840 9 V N -0.457 119.473 119.914 0.028 0.000 3.418 9 V HA -0.161 3.959 4.120 -0.000 0.000 0.479 9 V C -0.186 175.908 176.094 -0.001 0.000 0.682 9 V CA 0.572 62.877 62.300 0.010 0.000 2.011 9 V CB -0.729 31.102 31.823 0.013 0.000 2.457 9 V HN 1.065 nan 8.190 nan 0.000 0.501 10 V N 8.083 127.988 119.914 -0.015 0.000 2.370 10 V HA 0.173 4.293 4.120 -0.000 0.000 0.257 10 V C -0.413 175.683 176.094 0.003 0.000 1.064 10 V CA -0.710 61.581 62.300 -0.015 0.000 0.975 10 V CB 0.797 32.600 31.823 -0.033 0.000 1.067 10 V HN 0.835 nan 8.190 nan 0.000 0.485 11 P HA -0.033 nan 4.420 nan 0.000 0.250 11 P C -0.262 177.041 177.300 0.005 0.000 1.363 11 P CA 0.534 63.634 63.100 -0.001 0.000 0.832 11 P CB 0.339 32.034 31.700 -0.009 0.000 1.074 12 A N -1.484 121.337 122.820 0.001 0.000 2.466 12 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 12 A C 0.417 178.002 177.584 0.002 0.000 1.234 12 A CA 0.248 52.288 52.037 0.004 0.000 0.752 12 A CB 0.293 19.294 19.000 0.002 0.000 1.153 12 A HN 0.691 nan 8.150 nan 0.000 0.458 13 G N 0.777 109.581 108.800 0.007 0.000 2.296 13 G HA2 0.026 3.986 3.960 -0.000 0.000 0.188 13 G HA3 0.026 3.986 3.960 -0.000 0.000 0.188 13 G C 0.325 175.230 174.900 0.008 0.000 1.000 13 G CA 0.258 45.361 45.100 0.005 0.000 0.672 13 G HN 2.000 nan 8.290 nan 0.000 0.483 14 V N -0.100 119.820 119.914 0.010 0.000 2.686 14 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 14 V C 1.249 177.358 176.094 0.025 0.000 1.057 14 V CA 0.384 62.691 62.300 0.012 0.000 1.012 14 V CB 1.656 33.482 31.823 0.006 0.000 1.006 14 V HN 0.204 nan 8.190 nan 0.000 0.477 15 D N 2.742 123.157 120.400 0.026 0.000 2.087 15 D HA -0.112 4.528 4.640 -0.000 0.000 0.218 15 D C 0.433 176.769 176.300 0.060 0.000 0.982 15 D CA 2.049 56.072 54.000 0.037 0.000 0.900 15 D CB -0.056 40.761 40.800 0.028 0.000 1.072 15 D HN 0.942 nan 8.370 nan 0.000 0.459 16 V N -0.386 119.554 119.914 0.044 0.000 4.959 16 V HA -0.195 3.925 4.120 -0.000 0.000 0.370 16 V C -0.541 175.614 176.094 0.101 0.000 0.656 16 V CA 0.733 63.056 62.300 0.038 0.000 1.480 16 V CB -1.389 30.425 31.823 -0.015 0.000 1.789 16 V HN 0.499 nan 8.190 nan 0.000 0.474 17 K N 4.147 124.586 120.400 0.064 0.000 2.579 17 K HA 0.562 4.882 4.320 -0.000 0.000 0.225 17 K C -0.437 176.188 176.600 0.041 0.000 0.992 17 K CA -0.549 55.777 56.287 0.064 0.000 1.018 17 K CB 1.235 33.758 32.500 0.038 0.000 1.249 17 K HN 0.645 nan 8.250 nan 0.000 0.489 18 I N 2.862 123.461 120.570 0.048 0.000 2.648 18 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 18 I C -0.591 175.533 176.117 0.011 0.000 1.153 18 I CA 0.415 61.726 61.300 0.018 0.000 1.426 18 I CB 0.445 38.448 38.000 0.005 0.000 1.381 18 I HN 0.689 nan 8.210 nan 0.000 0.571 19 N N 6.052 124.755 118.700 0.004 0.000 2.818 19 N HA 0.337 5.077 4.740 -0.000 0.000 0.301 19 N C 0.513 176.022 175.510 -0.003 0.000 1.821 19 N CA 0.245 53.296 53.050 0.001 0.000 0.930 19 N CB 1.120 39.609 38.487 0.003 0.000 1.263 19 N HN 1.005 nan 8.380 nan 0.000 0.487 20 G N 1.119 109.915 108.800 -0.006 0.000 4.890 20 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 20 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 20 G C 0.667 175.558 174.900 -0.015 0.000 1.472 20 G CA 0.026 45.120 45.100 -0.009 0.000 0.962 20 G HN 0.403 nan 8.290 nan 0.000 0.671 21 Q N -0.310 119.482 119.800 -0.013 0.000 2.040 21 Q HA 0.355 4.695 4.340 -0.000 0.000 0.212 21 Q C 0.182 176.177 176.000 -0.008 0.000 0.766 21 Q CA 0.551 56.343 55.803 -0.018 0.000 0.967 21 Q CB 1.963 30.687 28.738 -0.024 0.000 1.202 21 Q HN 0.584 nan 8.270 nan 0.000 0.446 22 V N 2.679 122.590 119.914 -0.004 0.000 2.364 22 V HA 0.408 4.528 4.120 -0.000 0.000 0.272 22 V C 0.291 176.390 176.094 0.007 0.000 1.036 22 V CA -0.237 62.064 62.300 0.003 0.000 0.880 22 V CB 1.044 32.869 31.823 0.003 0.000 0.991 22 V HN 0.077 nan 8.190 nan 0.000 0.460 23 I N 5.133 125.712 120.570 0.014 0.000 2.337 23 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 23 I C 0.423 176.554 176.117 0.023 0.000 1.041 23 I CA -0.173 61.137 61.300 0.018 0.000 1.199 23 I CB 1.267 39.285 38.000 0.029 0.000 1.370 23 I HN 0.658 nan 8.210 nan 0.000 0.470 24 T N 3.752 118.319 114.554 0.020 0.000 2.767 24 T HA 0.729 5.079 4.350 -0.000 0.000 0.284 24 T C -0.462 174.252 174.700 0.024 0.000 0.973 24 T CA -0.600 61.513 62.100 0.022 0.000 0.996 24 T CB 1.700 70.579 68.868 0.018 0.000 0.927 24 T HN 0.171 nan 8.240 nan 0.000 0.456 25 I N 2.587 123.173 120.570 0.026 0.000 2.436 25 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 25 I C 0.015 176.147 176.117 0.024 0.000 1.010 25 I CA -0.582 60.734 61.300 0.025 0.000 1.098 25 I CB 2.040 40.057 38.000 0.028 0.000 1.266 25 I HN 0.659 nan 8.210 nan 0.000 0.434 26 K N 4.142 124.554 120.400 0.020 0.000 2.208 26 K HA 0.926 5.246 4.320 -0.000 0.000 0.247 26 K C -0.521 176.087 176.600 0.013 0.000 0.953 26 K CA -0.614 55.683 56.287 0.017 0.000 0.837 26 K CB 2.105 34.614 32.500 0.015 0.000 1.131 26 K HN 0.810 nan 8.250 nan 0.000 0.431 27 G N 1.382 110.188 108.800 0.009 0.000 2.441 27 G HA2 0.171 4.131 3.960 -0.000 0.000 0.294 27 G HA3 0.171 4.131 3.960 -0.000 0.000 0.294 27 G C -1.802 173.098 174.900 0.000 0.000 1.393 27 G CA -1.067 44.035 45.100 0.003 0.000 0.796 27 G HN 0.591 nan 8.290 nan 0.000 0.494 28 K N 0.418 120.815 120.400 -0.005 0.000 2.448 28 K HA 0.323 4.643 4.320 -0.000 0.000 0.278 28 K C 0.851 177.446 176.600 -0.007 0.000 1.009 28 K CA 0.544 56.827 56.287 -0.006 0.000 0.995 28 K CB 0.863 33.357 32.500 -0.011 0.000 0.917 28 K HN 0.899 nan 8.250 nan 0.000 0.481 29 N N 1.466 120.165 118.700 -0.002 0.000 2.356 29 N HA -0.215 4.525 4.740 -0.000 0.000 0.217 29 N C 0.270 175.786 175.510 0.010 0.000 0.296 29 N CA 2.229 55.280 53.050 0.002 0.000 4.166 29 N CB -1.722 36.761 38.487 -0.006 0.000 0.821 29 N HN 0.903 nan 8.380 nan 0.000 0.229 30 G N 0.667 109.472 108.800 0.009 0.000 2.369 30 G HA2 0.215 4.175 3.960 -0.000 0.000 0.287 30 G HA3 0.215 4.175 3.960 -0.000 0.000 0.287 30 G C -0.241 174.671 174.900 0.020 0.000 1.009 30 G CA 0.232 45.345 45.100 0.021 0.000 1.393 30 G HN 0.508 nan 8.290 nan 0.000 0.432 31 E N 2.009 122.222 120.200 0.022 0.000 2.148 31 E HA 0.349 4.699 4.350 -0.000 0.000 0.308 31 E C 0.429 177.041 176.600 0.020 0.000 1.278 31 E CA -0.275 56.135 56.400 0.018 0.000 1.368 31 E CB -0.548 29.162 29.700 0.015 0.000 1.229 31 E HN 0.444 nan 8.360 nan 0.000 0.494 32 L N 0.358 121.593 121.223 0.020 0.000 0.588 32 L HA -0.229 4.111 4.340 -0.000 0.000 0.356 32 L C -0.126 176.760 176.870 0.027 0.000 1.005 32 L CA 1.597 56.450 54.840 0.021 0.000 1.223 32 L CB -1.076 40.994 42.059 0.017 0.000 0.021 32 L HN 0.516 nan 8.230 nan 0.000 0.093 33 T N -0.074 114.497 114.554 0.028 0.000 3.348 33 T HA 0.685 5.035 4.350 -0.000 0.000 0.328 33 T C -0.646 174.070 174.700 0.028 0.000 0.913 33 T CA -1.225 60.895 62.100 0.032 0.000 1.043 33 T CB 1.395 70.290 68.868 0.045 0.000 1.021 33 T HN 0.652 nan 8.240 nan 0.000 0.461 34 R N 2.130 122.643 120.500 0.022 0.000 2.349 34 R HA 0.822 5.162 4.340 -0.000 0.000 0.299 34 R C -0.660 175.650 176.300 0.017 0.000 1.027 34 R CA -0.656 55.455 56.100 0.018 0.000 0.958 34 R CB 0.673 30.982 30.300 0.014 0.000 1.047 34 R HN 0.682 nan 8.270 nan 0.000 0.468 35 T N 2.504 117.068 114.554 0.018 0.000 2.942 35 T HA 0.352 4.702 4.350 -0.000 0.000 0.327 35 T C -0.386 174.323 174.700 0.015 0.000 1.360 35 T CA -0.784 61.326 62.100 0.016 0.000 1.055 35 T CB 1.678 70.559 68.868 0.022 0.000 1.261 35 T HN 0.148 nan 8.240 nan 0.000 0.485 36 L N 1.816 123.044 121.223 0.008 0.000 2.492 36 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 36 L C 0.658 177.530 176.870 0.003 0.000 1.062 36 L CA -0.484 54.357 54.840 0.003 0.000 0.817 36 L CB 1.112 43.168 42.059 -0.005 0.000 1.441 36 L HN 0.620 nan 8.230 nan 0.000 0.493 37 N N -1.053 117.641 118.700 -0.009 0.000 3.153 37 N HA 0.171 4.911 4.740 -0.000 0.000 0.177 37 N C 0.018 175.501 175.510 -0.045 0.000 1.389 37 N CA 0.613 53.655 53.050 -0.014 0.000 1.117 37 N CB 0.939 39.422 38.487 -0.006 0.000 1.201 37 N HN 0.734 nan 8.380 nan 0.000 0.503 38 D N -1.690 118.662 120.400 -0.080 0.000 1.760 38 D HA 0.035 4.675 4.640 -0.000 0.000 0.112 38 D C -0.946 175.217 176.300 -0.228 0.000 1.456 38 D CA 0.241 54.167 54.000 -0.125 0.000 0.564 38 D CB 0.351 41.079 40.800 -0.120 0.000 3.258 38 D HN 0.284 nan 8.370 nan 0.000 0.191 39 A N 1.183 123.798 122.820 -0.342 0.000 3.330 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.256 39 A C -0.335 176.966 177.584 -0.470 0.000 1.185 39 A CA -0.128 51.530 52.037 -0.632 0.000 0.940 39 A CB 0.262 18.334 19.000 -1.546 0.000 1.397 39 A HN 0.236 nan 8.150 nan 0.000 0.678 40 V N 0.008 119.794 119.914 -0.213 0.000 7.024 40 V HA 0.677 4.797 4.120 -0.000 0.000 0.231 40 V C 0.702 176.750 176.094 -0.078 0.000 1.639 40 V CA 0.067 62.297 62.300 -0.117 0.000 0.732 40 V CB 0.677 32.471 31.823 -0.050 0.000 1.808 40 V HN 0.682 nan 8.190 nan 0.000 0.333 41 E N -0.290 119.870 120.200 -0.068 0.000 2.353 41 E HA 0.090 4.440 4.350 -0.000 0.000 0.252 41 E C -1.245 175.274 176.600 -0.134 0.000 1.080 41 E CA -0.131 56.221 56.400 -0.081 0.000 0.716 41 E CB 0.903 30.560 29.700 -0.072 0.000 1.051 41 E HN 0.360 nan 8.360 nan 0.000 0.428 42 V N 2.125 121.933 119.914 -0.177 0.000 2.585 42 V HA 0.259 4.379 4.120 -0.000 0.000 0.296 42 V C -0.367 175.525 176.094 -0.336 0.000 1.035 42 V CA 0.755 62.791 62.300 -0.438 0.000 1.084 42 V CB 0.675 32.177 31.823 -0.536 0.000 0.953 42 V HN 0.319 nan 8.190 nan 0.000 0.483 43 K N 4.880 125.062 120.400 -0.365 0.000 2.306 43 K HA 0.450 4.770 4.320 -0.000 0.000 0.236 43 K C 0.288 176.777 176.600 -0.185 0.000 1.013 43 K CA -0.932 55.237 56.287 -0.197 0.000 0.857 43 K CB 1.530 33.954 32.500 -0.127 0.000 1.214 43 K HN 0.740 nan 8.250 nan 0.000 0.449 44 H N 0.428 119.414 119.070 -0.140 0.000 2.430 44 H HA 0.155 4.711 4.556 -0.000 0.000 0.297 44 H C 1.022 176.304 175.328 -0.077 0.000 1.016 44 H CA 1.545 57.529 56.048 -0.107 0.000 1.294 44 H CB 0.610 30.325 29.762 -0.079 0.000 1.465 44 H HN 0.816 nan 8.280 nan 0.000 0.547 45 A N 1.008 123.900 122.820 0.120 0.000 5.175 45 A HA -0.351 3.969 4.320 -0.000 0.000 0.332 45 A C 0.928 178.563 177.584 0.084 0.000 1.800 45 A CA 2.083 54.156 52.037 0.059 0.000 0.707 45 A CB -1.789 17.226 19.000 0.025 0.000 1.405 45 A HN 0.532 nan 8.150 nan 0.000 0.388 46 D N -0.077 120.371 120.400 0.080 0.000 2.301 46 D HA 0.401 5.041 4.640 -0.000 0.000 0.287 46 D C 0.693 177.080 176.300 0.146 0.000 1.179 46 D CA 0.374 54.419 54.000 0.074 0.000 1.060 46 D CB -0.257 40.569 40.800 0.042 0.000 1.135 46 D HN 0.502 nan 8.370 nan 0.000 0.531 47 N N -0.652 118.106 118.700 0.097 0.000 2.484 47 N HA 0.113 4.853 4.740 -0.000 0.000 0.245 47 N C -0.211 175.335 175.510 0.060 0.000 1.184 47 N CA -0.033 53.086 53.050 0.115 0.000 0.884 47 N CB 0.024 38.550 38.487 0.064 0.000 1.182 47 N HN 0.276 nan 8.380 nan 0.000 0.493 48 T N -3.006 111.568 114.554 0.034 0.000 2.675 48 T HA 0.608 4.958 4.350 -0.000 0.000 0.241 48 T C -0.779 173.828 174.700 -0.155 0.000 0.949 48 T CA -0.690 61.390 62.100 -0.034 0.000 1.077 48 T CB 0.958 69.823 68.868 -0.006 0.000 1.797 48 T HN -0.134 nan 8.240 nan 0.000 0.551 49 L N 1.386 122.532 121.223 -0.128 0.000 2.753 49 L HA 0.504 4.844 4.340 -0.000 0.000 0.259 49 L C -0.610 176.137 176.870 -0.206 0.000 0.958 49 L CA -0.148 54.552 54.840 -0.233 0.000 0.955 49 L CB 1.172 43.142 42.059 -0.149 0.000 1.317 49 L HN 1.012 nan 8.230 nan 0.000 0.436 50 T N 3.790 118.152 114.554 -0.321 0.000 2.902 50 T HA 0.742 5.092 4.350 -0.000 0.000 0.280 50 T C -0.878 173.492 174.700 -0.551 0.000 0.992 50 T CA -0.053 61.898 62.100 -0.248 0.000 1.015 50 T CB 1.000 69.775 68.868 -0.156 0.000 1.044 50 T HN 0.241 nan 8.240 nan 0.000 0.520 51 F N 0.014 119.917 119.950 -0.078 0.000 2.588 51 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 51 F C 0.392 176.068 175.800 -0.207 0.000 1.134 51 F CA -0.453 57.477 58.000 -0.116 0.000 0.961 51 F CB 2.519 41.467 39.000 -0.086 0.000 1.239 51 F HN 0.891 nan 8.300 nan 0.000 0.448 52 G N 3.100 111.848 108.800 -0.086 0.000 2.473 52 G HA2 0.572 4.532 3.960 -0.000 0.000 0.298 52 G HA3 0.572 4.532 3.960 -0.000 0.000 0.298 52 G C -3.595 171.134 174.900 -0.284 0.000 1.575 52 G CA -1.064 43.829 45.100 -0.345 0.000 0.846 52 G HN 0.239 nan 8.290 nan 0.000 0.585 53 P HA 0.608 nan 4.420 nan 0.000 0.306 53 P C -0.170 177.089 177.300 -0.069 0.000 1.309 53 P CA -0.590 62.399 63.100 -0.186 0.000 0.759 53 P CB 1.080 32.667 31.700 -0.188 0.000 1.314 54 R N -0.460 120.098 120.500 0.096 0.000 3.212 54 R HA 0.423 4.763 4.340 -0.000 0.000 0.240 54 R C -0.722 175.640 176.300 0.104 0.000 1.470 54 R CA -0.662 55.507 56.100 0.115 0.000 1.041 54 R CB -0.047 30.357 30.300 0.174 0.000 1.494 54 R HN 0.352 nan 8.270 nan 0.000 0.502 55 D N -0.761 119.644 120.400 0.007 0.000 2.360 55 D HA 0.363 5.003 4.640 -0.000 0.000 0.242 55 D C 1.124 177.257 176.300 -0.279 0.000 1.184 55 D CA 1.634 55.588 54.000 -0.077 0.000 0.930 55 D CB 0.545 41.301 40.800 -0.073 0.000 1.161 55 D HN 0.647 nan 8.370 nan 0.000 0.447 56 G N 0.444 109.114 108.800 -0.218 0.000 3.548 56 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.224 56 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.224 56 G C 0.209 174.976 174.900 -0.221 0.000 1.351 56 G CA 0.370 45.288 45.100 -0.302 0.000 0.905 56 G HN 0.531 nan 8.290 nan 0.000 0.561 57 Y N 2.375 122.690 120.300 0.024 0.000 2.783 57 Y HA 0.376 4.926 4.550 -0.000 0.000 0.359 57 Y C 1.851 177.780 175.900 0.049 0.000 1.220 57 Y CA 0.073 58.190 58.100 0.028 0.000 1.649 57 Y CB 0.247 38.717 38.460 0.016 0.000 1.273 57 Y HN 0.495 nan 8.280 nan 0.000 0.506 58 A N 2.515 125.432 122.820 0.161 0.000 1.930 58 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 58 A C 1.982 179.657 177.584 0.153 0.000 1.176 58 A CA 1.155 53.273 52.037 0.135 0.000 0.632 58 A CB -0.253 18.799 19.000 0.087 0.000 0.819 58 A HN 0.823 nan 8.150 nan 0.000 0.445 59 D N 0.659 121.144 120.400 0.141 0.000 2.390 59 D HA 0.063 4.703 4.640 -0.000 0.000 0.235 59 D C 0.914 177.297 176.300 0.139 0.000 1.040 59 D CA 0.708 54.780 54.000 0.119 0.000 0.923 59 D CB -0.676 40.177 40.800 0.089 0.000 0.886 59 D HN 0.272 nan 8.370 nan 0.000 0.532 60 G N -0.791 108.117 108.800 0.179 0.000 2.593 60 G HA2 0.087 4.047 3.960 -0.000 0.000 0.279 60 G HA3 0.087 4.047 3.960 -0.000 0.000 0.279 60 G C 0.109 175.167 174.900 0.263 0.000 1.329 60 G CA 0.270 45.466 45.100 0.160 0.000 1.036 60 G HN 0.391 nan 8.290 nan 0.000 0.555 61 W N -2.144 119.183 121.300 0.046 0.000 0.764 61 W HA -0.356 4.304 4.660 -0.000 0.000 0.224 61 W C 2.578 179.103 176.519 0.010 0.000 1.033 61 W CA 2.954 60.318 57.345 0.032 0.000 0.992 61 W CB -1.574 27.904 29.460 0.030 0.000 1.776 61 W HN 0.776 nan 8.180 nan 0.000 0.507 62 A N -1.018 121.967 122.820 0.276 0.000 1.883 62 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 62 A C 1.635 179.263 177.584 0.074 0.000 1.186 62 A CA 2.440 54.562 52.037 0.142 0.000 0.624 62 A CB -0.955 18.106 19.000 0.101 0.000 0.822 62 A HN 0.552 nan 8.150 nan 0.000 0.444 63 Q N -0.954 118.882 119.800 0.059 0.000 2.500 63 Q HA 0.140 4.480 4.340 -0.000 0.000 0.213 63 Q C 1.710 177.701 176.000 -0.015 0.000 0.974 63 Q CA 1.098 56.907 55.803 0.009 0.000 0.918 63 Q CB -0.266 28.468 28.738 -0.005 0.000 0.980 63 Q HN 0.655 nan 8.270 nan 0.000 0.505 64 A N -1.068 121.750 122.820 -0.003 0.000 1.887 64 A HA 0.191 4.511 4.320 -0.000 0.000 0.210 64 A C 2.165 179.683 177.584 -0.111 0.000 1.221 64 A CA 0.722 52.738 52.037 -0.036 0.000 0.635 64 A CB -1.024 17.927 19.000 -0.082 0.000 0.881 64 A HN 0.463 nan 8.150 nan 0.000 0.456 65 G N 0.192 108.973 108.800 -0.032 0.000 2.475 65 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 65 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 65 G C 1.708 176.513 174.900 -0.159 0.000 1.125 65 G CA 2.395 47.450 45.100 -0.074 0.000 0.755 65 G HN 0.661 nan 8.290 nan 0.000 0.565 66 T N 0.077 114.564 114.554 -0.113 0.000 2.588 66 T HA 0.023 4.373 4.350 -0.000 0.000 0.261 66 T C 2.640 177.227 174.700 -0.189 0.000 1.069 66 T CA 2.168 64.200 62.100 -0.113 0.000 1.172 66 T CB -0.923 67.907 68.868 -0.063 0.000 0.863 66 T HN 0.493 nan 8.240 nan 0.000 0.408 67 A N 2.301 125.004 122.820 -0.195 0.000 1.958 67 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 67 A C 2.486 179.725 177.584 -0.576 0.000 1.178 67 A CA 2.032 53.942 52.037 -0.211 0.000 0.642 67 A CB -0.901 18.082 19.000 -0.027 0.000 0.816 67 A HN 0.431 nan 8.150 nan 0.000 0.453 68 R N -0.253 119.636 120.500 -1.017 0.000 2.109 68 R HA -0.148 4.192 4.340 -0.000 0.000 0.227 68 R C 2.400 178.385 176.300 -0.525 0.000 1.132 68 R CA 2.061 57.346 56.100 -1.358 0.000 0.907 68 R CB -1.225 28.575 30.300 -0.834 0.000 0.825 68 R HN 0.474 nan 8.270 nan 0.000 0.432 69 A N 1.339 123.981 122.820 -0.296 0.000 2.070 69 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 69 A C 2.226 179.755 177.584 -0.091 0.000 1.159 69 A CA 0.861 52.817 52.037 -0.135 0.000 0.656 69 A CB -0.433 18.513 19.000 -0.089 0.000 0.800 69 A HN 0.325 nan 8.150 nan 0.000 0.453 70 L N -0.695 120.452 121.223 -0.126 0.000 2.093 70 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 70 L C 2.234 179.097 176.870 -0.011 0.000 1.085 70 L CA 1.411 56.215 54.840 -0.060 0.000 0.755 70 L CB -0.631 41.388 42.059 -0.066 0.000 0.904 70 L HN 0.304 nan 8.230 nan 0.000 0.435 71 L N 0.205 121.417 121.223 -0.019 0.000 2.084 71 L HA -0.133 4.207 4.340 -0.000 0.000 0.202 71 L C 2.271 179.186 176.870 0.074 0.000 1.074 71 L CA 1.504 56.395 54.840 0.086 0.000 0.757 71 L CB -1.366 40.862 42.059 0.282 0.000 0.918 71 L HN 0.459 nan 8.230 nan 0.000 0.444 72 N N 0.014 118.742 118.700 0.046 0.000 2.503 72 N HA -0.190 4.550 4.740 -0.000 0.000 0.189 72 N C 1.434 176.977 175.510 0.054 0.000 1.048 72 N CA 1.643 54.720 53.050 0.045 0.000 0.905 72 N CB 0.103 38.603 38.487 0.021 0.000 0.951 72 N HN 0.418 nan 8.380 nan 0.000 0.446 73 S N 0.088 115.837 115.700 0.083 0.000 2.441 73 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 73 S C 2.185 176.912 174.600 0.211 0.000 1.043 73 S CA 0.126 58.435 58.200 0.182 0.000 0.948 73 S CB -0.293 63.018 63.200 0.184 0.000 0.810 73 S HN 0.172 nan 8.310 nan 0.000 0.504 74 M N 1.743 121.425 119.600 0.136 0.000 2.080 74 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 74 M C 2.234 178.583 176.300 0.082 0.000 1.068 74 M CA 1.504 56.876 55.300 0.120 0.000 1.109 74 M CB -0.950 31.698 32.600 0.080 0.000 1.342 74 M HN 0.198 nan 8.290 nan 0.000 0.405 75 V N 0.907 120.849 119.914 0.047 0.000 2.255 75 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 75 V C 2.354 178.423 176.094 -0.042 0.000 1.051 75 V CA 1.642 63.946 62.300 0.007 0.000 1.018 75 V CB -0.903 30.922 31.823 0.003 0.000 0.641 75 V HN 0.418 nan 8.190 nan 0.000 0.445 76 I N 1.456 121.975 120.570 -0.085 0.000 2.315 76 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 76 I C 2.566 178.472 176.117 -0.352 0.000 1.125 76 I CA 1.977 63.121 61.300 -0.259 0.000 1.392 76 I CB -2.205 35.553 38.000 -0.404 0.000 1.065 76 I HN 0.403 nan 8.210 nan 0.000 0.424 77 G N 1.328 110.045 108.800 -0.140 0.000 2.408 77 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 77 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 77 G C 1.402 176.296 174.900 -0.010 0.000 1.150 77 G CA 0.982 46.091 45.100 0.015 0.000 0.776 77 G HN 0.427 nan 8.290 nan 0.000 0.542 78 V N -1.642 118.265 119.914 -0.011 0.000 3.337 78 V HA 0.463 4.583 4.120 -0.000 0.000 0.343 78 V C 0.847 176.920 176.094 -0.035 0.000 1.302 78 V CA 0.782 63.076 62.300 -0.010 0.000 1.268 78 V CB -0.467 31.360 31.823 0.006 0.000 1.185 78 V HN 0.157 nan 8.190 nan 0.000 0.447 79 T N -1.318 113.192 114.554 -0.074 0.000 3.175 79 T HA 0.183 4.533 4.350 -0.000 0.000 0.120 79 T C 0.861 175.493 174.700 -0.114 0.000 0.818 79 T CA -0.014 62.037 62.100 -0.082 0.000 0.721 79 T CB 0.125 68.943 68.868 -0.084 0.000 1.629 79 T HN 0.209 nan 8.240 nan 0.000 0.289 80 E N 1.863 121.962 120.200 -0.170 0.000 2.520 80 E HA 0.173 4.523 4.350 -0.000 0.000 0.201 80 E C 1.256 177.713 176.600 -0.238 0.000 1.122 80 E CA 0.704 56.990 56.400 -0.189 0.000 0.896 80 E CB -0.837 28.734 29.700 -0.216 0.000 0.891 80 E HN 0.688 nan 8.360 nan 0.000 0.533 81 G N 0.625 109.290 108.800 -0.225 0.000 2.581 81 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.291 81 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.291 81 G C -0.230 174.472 174.900 -0.329 0.000 1.277 81 G CA 0.243 45.246 45.100 -0.161 0.000 0.959 81 G HN 0.269 nan 8.290 nan 0.000 0.554 82 F N -0.191 119.757 119.950 -0.004 0.000 2.678 82 F HA 0.593 5.120 4.527 -0.000 0.000 0.308 82 F C 0.946 176.742 175.800 -0.005 0.000 1.118 82 F CA 0.130 58.126 58.000 -0.006 0.000 0.959 82 F CB 1.641 40.638 39.000 -0.006 0.000 1.305 82 F HN 1.002 nan 8.300 nan 0.000 0.443 83 T N -0.363 114.373 114.554 0.303 0.000 2.729 83 T HA 0.608 4.958 4.350 -0.000 0.000 0.298 83 T C 0.122 174.882 174.700 0.101 0.000 1.013 83 T CA 0.161 62.349 62.100 0.146 0.000 0.957 83 T CB 1.617 70.549 68.868 0.106 0.000 1.130 83 T HN 0.765 nan 8.240 nan 0.000 0.526 84 K N -0.860 119.578 120.400 0.064 0.000 2.960 84 K HA 0.139 4.459 4.320 -0.000 0.000 0.286 84 K C -0.687 175.956 176.600 0.071 0.000 2.705 84 K CA -0.035 56.288 56.287 0.060 0.000 1.481 84 K CB -0.985 31.551 32.500 0.060 0.000 2.944 84 K HN 1.044 nan 8.250 nan 0.000 0.340 85 K N 1.889 122.332 120.400 0.072 0.000 6.999 85 K HA -0.180 4.140 4.320 -0.000 0.000 0.712 85 K C -1.562 175.128 176.600 0.150 0.000 2.465 85 K CA 1.044 57.381 56.287 0.084 0.000 1.780 85 K CB -1.253 31.282 32.500 0.059 0.000 1.897 85 K HN 0.393 nan 8.250 nan 0.000 0.299 86 L N 3.427 124.724 121.223 0.123 0.000 2.628 86 L HA 0.176 4.516 4.340 -0.000 0.000 0.258 86 L C 0.499 177.410 176.870 0.068 0.000 1.027 86 L CA -0.377 54.539 54.840 0.126 0.000 0.910 86 L CB 1.537 43.638 42.059 0.071 0.000 1.157 86 L HN 0.788 nan 8.230 nan 0.000 0.452 87 Q N 2.824 122.666 119.800 0.071 0.000 2.225 87 Q HA 0.848 5.188 4.340 -0.000 0.000 0.177 87 Q C -0.731 175.286 176.000 0.030 0.000 1.073 87 Q CA -0.900 54.931 55.803 0.046 0.000 1.134 87 Q CB 1.178 29.941 28.738 0.042 0.000 1.210 87 Q HN 0.403 nan 8.270 nan 0.000 0.599 88 L N -3.376 117.858 121.223 0.018 0.000 2.643 88 L HA 0.510 4.850 4.340 -0.000 0.000 0.257 88 L C -0.746 176.080 176.870 -0.074 0.000 0.922 88 L CA -0.974 53.864 54.840 -0.004 0.000 0.909 88 L CB 0.949 43.054 42.059 0.075 0.000 1.424 88 L HN 0.507 nan 8.230 nan 0.000 0.422 89 V N 0.538 120.353 119.914 -0.163 0.000 5.209 89 V HA 0.950 5.070 4.120 -0.000 0.000 0.273 89 V C 1.271 177.049 176.094 -0.527 0.000 1.376 89 V CA 0.124 62.286 62.300 -0.231 0.000 0.689 89 V CB 0.028 31.748 31.823 -0.171 0.000 1.297 89 V HN 1.601 nan 8.190 nan 0.000 0.391 90 G N -0.802 107.681 108.800 -0.528 0.000 2.856 90 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.674 90 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.674 90 G C -0.054 174.614 174.900 -0.386 0.000 1.519 90 G CA 0.003 44.654 45.100 -0.748 0.000 0.940 90 G HN 1.562 nan 8.290 nan 0.000 0.564 91 V N 0.172 120.051 119.914 -0.059 0.000 2.672 91 V HA 0.594 4.714 4.120 -0.000 0.000 0.126 91 V C 2.300 178.556 176.094 0.269 0.000 0.826 91 V CA 1.152 63.512 62.300 0.100 0.000 1.391 91 V CB -1.043 30.846 31.823 0.109 0.000 0.892 91 V HN 2.472 nan 8.190 nan 0.000 0.387 92 G N -0.754 108.188 108.800 0.238 0.000 2.515 92 G HA2 0.074 4.034 3.960 -0.000 0.000 0.290 92 G HA3 0.074 4.034 3.960 -0.000 0.000 0.290 92 G C -0.070 174.992 174.900 0.271 0.000 0.795 92 G CA 0.432 45.650 45.100 0.196 0.000 1.866 92 G HN 0.735 nan 8.290 nan 0.000 0.476 93 Y N 1.277 121.596 120.300 0.032 0.000 2.638 93 Y HA 0.111 4.661 4.550 -0.000 0.000 0.275 93 Y C 1.948 177.873 175.900 0.042 0.000 1.122 93 Y CA -0.019 58.108 58.100 0.045 0.000 1.266 93 Y CB 0.324 38.811 38.460 0.046 0.000 1.317 93 Y HN 0.739 nan 8.280 nan 0.000 0.501 94 R N 0.890 121.498 120.500 0.181 0.000 3.392 94 R HA -0.209 4.131 4.340 -0.000 0.000 0.633 94 R C -0.375 175.983 176.300 0.096 0.000 0.241 94 R CA 0.777 56.940 56.100 0.105 0.000 1.946 94 R CB -1.541 28.799 30.300 0.066 0.000 0.835 94 R HN 0.198 nan 8.270 nan 0.000 0.633 95 A N -0.663 122.194 122.820 0.062 0.000 4.208 95 A HA 0.899 5.219 4.320 -0.000 0.000 0.243 95 A C -0.294 177.310 177.584 0.034 0.000 0.946 95 A CA 0.328 52.396 52.037 0.051 0.000 0.652 95 A CB 0.447 19.475 19.000 0.047 0.000 1.617 95 A HN 1.772 nan 8.150 nan 0.000 0.824 96 A N -2.978 119.858 122.820 0.026 0.000 2.863 96 A HA 0.543 4.863 4.320 -0.000 0.000 0.116 96 A C -0.274 177.317 177.584 0.012 0.000 1.443 96 A CA 0.910 52.958 52.037 0.017 0.000 2.163 96 A CB -0.801 18.208 19.000 0.014 0.000 2.160 96 A HN 2.208 nan 8.150 nan 0.000 0.937 97 V N 1.039 120.958 119.914 0.008 0.000 3.585 97 V HA -0.114 4.006 4.120 -0.000 0.000 0.489 97 V C -0.650 175.443 176.094 -0.001 0.000 0.682 97 V CA 1.677 63.977 62.300 0.000 0.000 2.013 97 V CB -1.566 30.259 31.823 0.002 0.000 2.442 97 V HN 0.772 nan 8.190 nan 0.000 0.504 98 K N 3.814 124.211 120.400 -0.005 0.000 2.827 98 K HA 0.598 4.918 4.320 -0.000 0.000 0.186 98 K C 0.639 177.234 176.600 -0.008 0.000 1.093 98 K CA 0.035 56.320 56.287 -0.004 0.000 0.993 98 K CB 1.587 34.085 32.500 -0.002 0.000 1.199 98 K HN 1.538 nan 8.250 nan 0.000 0.598 99 G N 2.258 111.052 108.800 -0.009 0.000 2.578 99 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.232 99 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.232 99 G C 0.573 175.461 174.900 -0.020 0.000 1.176 99 G CA 0.267 45.360 45.100 -0.012 0.000 0.968 99 G HN 0.592 nan 8.290 nan 0.000 0.583 100 N N 0.198 118.884 118.700 -0.025 0.000 2.092 100 N HA 0.126 4.866 4.740 -0.000 0.000 0.189 100 N C 1.761 177.236 175.510 -0.058 0.000 1.040 100 N CA 1.824 54.851 53.050 -0.038 0.000 0.845 100 N CB -0.456 38.009 38.487 -0.037 0.000 1.017 100 N HN 1.414 nan 8.380 nan 0.000 0.426 101 V N -0.577 119.305 119.914 -0.053 0.000 3.503 101 V HA 0.286 4.406 4.120 -0.000 0.000 0.300 101 V C 0.143 176.209 176.094 -0.047 0.000 1.099 101 V CA -0.442 61.820 62.300 -0.064 0.000 1.117 101 V CB 0.386 32.188 31.823 -0.034 0.000 1.122 101 V HN 0.199 nan 8.190 nan 0.000 0.476 102 I N 1.984 122.534 120.570 -0.034 0.000 2.500 102 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 102 I C -0.390 175.742 176.117 0.025 0.000 1.063 102 I CA -0.402 60.894 61.300 -0.006 0.000 1.062 102 I CB 1.587 39.580 38.000 -0.010 0.000 1.223 102 I HN 0.879 nan 8.210 nan 0.000 0.435 103 N N 7.711 126.421 118.700 0.017 0.000 2.530 103 N HA 0.628 5.368 4.740 -0.000 0.000 0.277 103 N C -1.319 174.204 175.510 0.023 0.000 1.168 103 N CA 0.189 53.248 53.050 0.015 0.000 0.979 103 N CB 1.445 39.934 38.487 0.003 0.000 1.141 103 N HN 0.568 nan 8.380 nan 0.000 0.459 104 L N 0.017 121.247 121.223 0.012 0.000 2.485 104 L HA 0.483 4.823 4.340 -0.000 0.000 0.245 104 L C -0.716 176.138 176.870 -0.028 0.000 1.137 104 L CA -0.875 53.974 54.840 0.015 0.000 0.954 104 L CB 1.809 43.905 42.059 0.061 0.000 1.560 104 L HN 0.567 nan 8.230 nan 0.000 0.403 105 S N 0.075 115.749 115.700 -0.044 0.000 2.511 105 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 105 S C -0.778 173.651 174.600 -0.285 0.000 1.078 105 S CA -0.487 57.653 58.200 -0.100 0.000 0.994 105 S CB 0.560 63.718 63.200 -0.071 0.000 1.171 105 S HN 0.556 nan 8.310 nan 0.000 0.444 106 L N 3.718 124.768 121.223 -0.287 0.000 3.069 106 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 106 L C 1.558 178.019 176.870 -0.682 0.000 1.201 106 L CA 0.116 54.420 54.840 -0.894 0.000 1.015 106 L CB 0.466 42.452 42.059 -0.121 0.000 1.371 106 L HN 0.937 nan 8.230 nan 0.000 0.574 107 G N -0.218 108.384 108.800 -0.330 0.000 2.231 107 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 107 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 107 G C 0.072 174.859 174.900 -0.187 0.000 0.996 107 G CA -0.683 44.274 45.100 -0.238 0.000 0.645 107 G HN 0.099 nan 8.290 nan 0.000 0.498 108 F N 2.146 122.027 119.950 -0.115 0.000 2.578 108 F HA 0.425 4.952 4.527 -0.000 0.000 0.381 108 F C 1.824 177.631 175.800 0.012 0.000 1.069 108 F CA 0.873 58.859 58.000 -0.024 0.000 1.231 108 F CB 1.473 40.437 39.000 -0.060 0.000 1.086 108 F HN 0.066 nan 8.300 nan 0.000 0.564 109 S N 2.352 118.180 115.700 0.213 0.000 2.571 109 S HA -0.154 4.316 4.470 -0.000 0.000 0.245 109 S C 0.251 174.972 174.600 0.203 0.000 0.976 109 S CA 0.571 58.859 58.200 0.147 0.000 0.954 109 S CB -1.030 62.225 63.200 0.093 0.000 0.756 109 S HN 0.687 nan 8.310 nan 0.000 0.535 110 H N -1.268 117.841 119.070 0.065 0.000 2.895 110 H HA 0.618 5.174 4.556 -0.000 0.000 0.373 110 H C -3.394 171.933 175.328 -0.003 0.000 1.174 110 H CA -2.569 53.490 56.048 0.019 0.000 1.144 110 H CB -0.152 29.610 29.762 -0.001 0.000 1.793 110 H HN -0.099 nan 8.280 nan 0.000 0.551 111 P HA -0.073 nan 4.420 nan 0.000 0.269 111 P C 0.669 177.709 177.300 -0.434 0.000 1.205 111 P CA -0.052 62.914 63.100 -0.223 0.000 0.780 111 P CB 0.974 32.618 31.700 -0.092 0.000 0.858 112 V N 0.249 119.992 119.914 -0.286 0.000 2.943 112 V HA 0.064 4.184 4.120 -0.000 0.000 0.211 112 V C -0.538 175.487 176.094 -0.115 0.000 1.187 112 V CA 0.574 62.699 62.300 -0.291 0.000 1.278 112 V CB -0.948 30.786 31.823 -0.148 0.000 1.008 112 V HN 0.644 nan 8.190 nan 0.000 0.509 113 D N 1.142 121.544 120.400 0.004 0.000 5.167 113 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 113 D C -0.483 175.912 176.300 0.158 0.000 1.278 113 D CA 0.760 54.795 54.000 0.058 0.000 1.266 113 D CB -1.169 39.638 40.800 0.012 0.000 0.704 113 D HN 0.841 nan 8.370 nan 0.000 0.350 114 H N 1.582 120.696 119.070 0.074 0.000 2.658 114 H HA 0.231 4.787 4.556 -0.000 0.000 0.337 114 H C 0.291 175.634 175.328 0.025 0.000 1.009 114 H CA -0.808 55.290 56.048 0.083 0.000 1.231 114 H CB 1.648 31.477 29.762 0.110 0.000 1.508 114 H HN 0.385 nan 8.280 nan 0.000 0.517 115 Q N 4.436 124.097 119.800 -0.233 0.000 2.526 115 Q HA 0.140 4.480 4.340 -0.000 0.000 0.207 115 Q C -1.422 174.272 176.000 -0.510 0.000 1.078 115 Q CA -0.325 55.314 55.803 -0.274 0.000 1.041 115 Q CB 1.079 29.750 28.738 -0.111 0.000 1.228 115 Q HN 0.527 nan 8.270 nan 0.000 0.603 116 L N 1.734 122.797 121.223 -0.267 0.000 2.362 116 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 116 L C -2.116 174.688 176.870 -0.111 0.000 0.998 116 L CA -1.746 52.967 54.840 -0.213 0.000 0.820 116 L CB 1.628 43.604 42.059 -0.138 0.000 1.270 116 L HN 0.628 nan 8.230 nan 0.000 0.415 117 P HA 0.058 nan 4.420 nan 0.000 0.272 117 P C 0.154 177.439 177.300 -0.025 0.000 1.243 117 P CA 0.132 63.214 63.100 -0.031 0.000 0.803 117 P CB 0.554 32.246 31.700 -0.012 0.000 0.974 118 A N 1.500 124.312 122.820 -0.012 0.000 1.862 118 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 118 A C 1.714 179.295 177.584 -0.004 0.000 1.228 118 A CA 2.003 54.036 52.037 -0.007 0.000 0.665 118 A CB -1.969 17.030 19.000 -0.001 0.000 0.845 118 A HN 0.640 nan 8.150 nan 0.000 0.459 119 G N -0.511 108.290 108.800 0.002 0.000 3.003 119 G HA2 0.422 4.382 3.960 -0.000 0.000 0.266 119 G HA3 0.422 4.382 3.960 -0.000 0.000 0.266 119 G C -0.296 174.610 174.900 0.011 0.000 0.755 119 G CA 0.245 45.351 45.100 0.010 0.000 2.061 119 G HN 0.476 nan 8.290 nan 0.000 0.599 120 I N 1.065 121.637 120.570 0.003 0.000 2.739 120 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 120 I C -0.861 175.251 176.117 -0.008 0.000 1.558 120 I CA -0.298 61.003 61.300 0.002 0.000 1.050 120 I CB 1.889 39.885 38.000 -0.007 0.000 1.432 120 I HN 0.311 nan 8.210 nan 0.000 0.432 121 T N 3.809 118.362 114.554 -0.001 0.000 2.906 121 T HA 1.009 5.359 4.350 -0.000 0.000 0.295 121 T C -0.657 174.041 174.700 -0.003 0.000 1.061 121 T CA -0.388 61.708 62.100 -0.007 0.000 1.000 121 T CB 2.406 71.274 68.868 -0.000 0.000 1.103 121 T HN 1.094 nan 8.240 nan 0.000 0.486 122 A N 0.990 123.804 122.820 -0.010 0.000 2.564 122 A HA 0.971 5.291 4.320 -0.000 0.000 0.288 122 A C -0.996 176.587 177.584 -0.001 0.000 1.164 122 A CA -0.694 51.340 52.037 -0.004 0.000 0.712 122 A CB 1.941 20.934 19.000 -0.012 0.000 1.303 122 A HN 1.118 nan 8.150 nan 0.000 0.418 123 E N -0.873 119.331 120.200 0.005 0.000 2.392 123 E HA 0.394 4.744 4.350 -0.000 0.000 0.281 123 E C -1.866 174.742 176.600 0.014 0.000 1.088 123 E CA -0.344 56.061 56.400 0.008 0.000 0.850 123 E CB 1.415 31.120 29.700 0.008 0.000 1.267 123 E HN 1.346 nan 8.360 nan 0.000 0.438 124 C N 2.113 121.422 119.300 0.015 0.000 2.321 124 C HA 0.592 5.052 4.460 -0.000 0.000 0.323 124 C C -1.504 173.498 174.990 0.020 0.000 1.191 124 C CA -1.681 57.349 59.018 0.021 0.000 1.455 124 C CB 0.390 28.144 27.740 0.024 0.000 2.083 124 C HN 0.543 nan 8.230 nan 0.000 0.442 125 P HA -0.072 nan 4.420 nan 0.000 0.208 125 P C 1.087 178.398 177.300 0.019 0.000 1.189 125 P CA 1.883 64.994 63.100 0.018 0.000 0.931 125 P CB 0.107 31.818 31.700 0.018 0.000 0.783 126 T N -1.342 113.224 114.554 0.021 0.000 3.018 126 T HA 0.070 4.420 4.350 -0.000 0.000 0.338 126 T C 1.187 175.904 174.700 0.027 0.000 1.208 126 T CA -0.217 61.896 62.100 0.022 0.000 0.963 126 T CB -0.214 68.668 68.868 0.023 0.000 1.697 126 T HN -0.059 nan 8.240 nan 0.000 0.560 127 Q N 0.714 120.533 119.800 0.031 0.000 2.391 127 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 127 Q C 1.005 177.036 176.000 0.051 0.000 0.908 127 Q CA 0.582 56.408 55.803 0.039 0.000 0.920 127 Q CB 0.161 28.923 28.738 0.040 0.000 1.056 127 Q HN 0.767 nan 8.270 nan 0.000 0.523 128 T N -1.693 112.890 114.554 0.047 0.000 3.377 128 T HA 0.604 4.954 4.350 -0.000 0.000 0.270 128 T C -0.464 174.262 174.700 0.044 0.000 1.586 128 T CA -0.600 61.533 62.100 0.054 0.000 1.487 128 T CB 0.209 69.103 68.868 0.044 0.000 0.994 128 T HN 0.150 nan 8.240 nan 0.000 0.689 129 E N 1.318 121.545 120.200 0.045 0.000 2.401 129 E HA 0.512 4.862 4.350 -0.000 0.000 0.283 129 E C -1.923 174.700 176.600 0.038 0.000 1.053 129 E CA -0.833 55.591 56.400 0.041 0.000 0.842 129 E CB 1.678 31.399 29.700 0.035 0.000 1.222 129 E HN 0.502 nan 8.360 nan 0.000 0.429 130 I N 3.168 123.762 120.570 0.040 0.000 2.571 130 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 130 I C -0.854 175.286 176.117 0.038 0.000 1.115 130 I CA -1.105 60.215 61.300 0.033 0.000 1.045 130 I CB 2.025 40.041 38.000 0.027 0.000 1.238 130 I HN 0.327 nan 8.210 nan 0.000 0.424 131 V N 5.172 125.105 119.914 0.031 0.000 2.380 131 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 131 V C -0.392 175.719 176.094 0.028 0.000 1.015 131 V CA -0.684 61.636 62.300 0.034 0.000 0.834 131 V CB 1.079 32.921 31.823 0.031 0.000 1.009 131 V HN 0.610 nan 8.190 nan 0.000 0.428 132 L N 1.931 123.173 121.223 0.032 0.000 2.407 132 L HA 0.602 4.941 4.340 -0.000 0.000 0.261 132 L C 0.426 177.318 176.870 0.038 0.000 1.108 132 L CA -0.652 54.203 54.840 0.025 0.000 0.995 132 L CB -0.065 42.004 42.059 0.016 0.000 1.349 132 L HN 0.468 nan 8.230 nan 0.000 0.423 133 K N 1.913 122.337 120.400 0.039 0.000 2.489 133 K HA 0.488 4.808 4.320 -0.000 0.000 0.278 133 K C 0.495 177.133 176.600 0.065 0.000 1.000 133 K CA 0.330 56.651 56.287 0.056 0.000 1.012 133 K CB 0.785 33.309 32.500 0.041 0.000 0.903 133 K HN 0.788 nan 8.250 nan 0.000 0.485 134 G N -0.150 108.715 108.800 0.109 0.000 2.695 134 G HA2 0.517 4.477 3.960 -0.000 0.000 0.290 134 G HA3 0.517 4.477 3.960 -0.000 0.000 0.290 134 G C -0.243 174.775 174.900 0.197 0.000 1.410 134 G CA -0.305 44.864 45.100 0.115 0.000 0.844 134 G HN 0.508 nan 8.290 nan 0.000 0.478 135 A N -0.794 122.126 122.820 0.166 0.000 1.993 135 A HA 0.358 4.678 4.320 -0.000 0.000 0.207 135 A C 0.724 178.488 177.584 0.301 0.000 1.224 135 A CA 0.793 52.958 52.037 0.214 0.000 0.749 135 A CB 0.070 19.136 19.000 0.109 0.000 0.884 135 A HN 0.491 nan 8.150 nan 0.000 0.467 136 D N 0.134 120.612 120.400 0.129 0.000 2.313 136 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 136 D C 0.855 177.030 176.300 -0.208 0.000 1.142 136 D CA -0.189 53.821 54.000 0.017 0.000 0.847 136 D CB 1.388 42.184 40.800 -0.006 0.000 1.082 136 D HN 0.273 nan 8.370 nan 0.000 0.480 137 K N 3.322 123.393 120.400 -0.548 0.000 2.097 137 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 137 K C 1.596 177.942 176.600 -0.423 0.000 1.049 137 K CA 1.072 56.774 56.287 -0.975 0.000 0.933 137 K CB 0.180 31.947 32.500 -1.223 0.000 0.717 137 K HN 0.412 nan 8.250 nan 0.000 0.442 138 Q N 0.794 120.447 119.800 -0.246 0.000 1.967 138 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 138 Q C 2.081 178.018 176.000 -0.104 0.000 0.985 138 Q CA 2.107 57.826 55.803 -0.140 0.000 0.839 138 Q CB -0.394 28.293 28.738 -0.086 0.000 0.906 138 Q HN 0.238 nan 8.270 nan 0.000 0.423 139 V N 2.251 122.117 119.914 -0.080 0.000 2.222 139 V HA -0.365 3.755 4.120 -0.000 0.000 0.252 139 V C 2.633 178.700 176.094 -0.044 0.000 1.060 139 V CA 2.538 64.811 62.300 -0.046 0.000 1.027 139 V CB -1.281 30.525 31.823 -0.028 0.000 0.644 139 V HN 0.603 nan 8.190 nan 0.000 0.448 140 I N 0.667 121.198 120.570 -0.065 0.000 2.091 140 I HA -0.140 4.030 4.170 -0.000 0.000 0.239 140 I C 2.487 178.584 176.117 -0.033 0.000 1.061 140 I CA 2.444 63.717 61.300 -0.045 0.000 1.317 140 I CB -1.722 36.243 38.000 -0.058 0.000 1.031 140 I HN 0.208 nan 8.210 nan 0.000 0.401 141 G N -0.380 108.377 108.800 -0.072 0.000 2.475 141 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 141 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 141 G C 1.632 176.531 174.900 -0.002 0.000 1.125 141 G CA 1.266 46.344 45.100 -0.036 0.000 0.755 141 G HN 0.535 nan 8.290 nan 0.000 0.565 142 Q N 0.707 120.497 119.800 -0.017 0.000 2.033 142 Q HA -0.053 4.287 4.340 -0.000 0.000 0.196 142 Q C 2.738 178.742 176.000 0.008 0.000 0.970 142 Q CA 2.091 57.891 55.803 -0.005 0.000 0.828 142 Q CB -0.756 27.976 28.738 -0.010 0.000 0.895 142 Q HN 0.487 nan 8.270 nan 0.000 0.440 143 V N -0.862 119.064 119.914 0.018 0.000 2.594 143 V HA -0.064 4.056 4.120 -0.000 0.000 0.253 143 V C 2.125 178.235 176.094 0.028 0.000 1.069 143 V CA 1.764 64.096 62.300 0.053 0.000 1.082 143 V CB -1.580 30.273 31.823 0.050 0.000 0.680 143 V HN 0.346 nan 8.190 nan 0.000 0.469 144 A N 0.957 123.792 122.820 0.023 0.000 1.877 144 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 144 A C 2.555 180.120 177.584 -0.031 0.000 1.186 144 A CA 2.518 54.575 52.037 0.034 0.000 0.620 144 A CB -1.192 17.887 19.000 0.133 0.000 0.822 144 A HN 0.957 nan 8.150 nan 0.000 0.443 145 A N 0.395 123.209 122.820 -0.011 0.000 1.865 145 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 145 A C 1.721 179.232 177.584 -0.121 0.000 1.191 145 A CA 1.873 53.880 52.037 -0.050 0.000 0.623 145 A CB -0.839 18.155 19.000 -0.009 0.000 0.826 145 A HN 0.505 nan 8.150 nan 0.000 0.444 146 D N 0.008 120.332 120.400 -0.126 0.000 2.239 146 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 146 D C 1.847 177.839 176.300 -0.514 0.000 0.993 146 D CA 1.190 55.047 54.000 -0.237 0.000 0.874 146 D CB -0.303 40.358 40.800 -0.232 0.000 0.922 146 D HN 0.509 nan 8.370 nan 0.000 0.464 147 L N 0.482 121.454 121.223 -0.418 0.000 1.960 147 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 147 L C 2.599 179.195 176.870 -0.456 0.000 1.090 147 L CA 1.093 55.606 54.840 -0.545 0.000 0.759 147 L CB -0.444 41.464 42.059 -0.251 0.000 0.892 147 L HN -0.011 nan 8.230 nan 0.000 0.436 148 R N 1.492 121.825 120.500 -0.279 0.000 2.185 148 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 148 R C 1.818 178.069 176.300 -0.082 0.000 1.159 148 R CA 1.410 57.390 56.100 -0.200 0.000 0.988 148 R CB -1.428 28.671 30.300 -0.336 0.000 0.871 148 R HN 0.318 nan 8.270 nan 0.000 0.458 149 A N 0.048 122.814 122.820 -0.089 0.000 2.259 149 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 149 A C 1.276 179.007 177.584 0.245 0.000 1.178 149 A CA 0.704 52.767 52.037 0.044 0.000 0.734 149 A CB -0.894 18.118 19.000 0.020 0.000 0.774 149 A HN 0.631 nan 8.150 nan 0.000 0.481 150 Y N -2.911 117.365 120.300 -0.039 0.000 2.510 150 Y HA 0.094 4.644 4.550 -0.000 0.000 0.273 150 Y C 2.556 178.554 175.900 0.165 0.000 1.119 150 Y CA 0.418 58.498 58.100 -0.035 0.000 1.286 150 Y CB 0.434 38.823 38.460 -0.117 0.000 1.061 150 Y HN 0.308 nan 8.280 nan 0.000 0.542 151 R N -0.476 120.209 120.500 0.309 0.000 3.969 151 R HA 0.190 4.530 4.340 -0.000 0.000 0.120 151 R C -0.650 175.749 176.300 0.166 0.000 0.681 151 R CA -0.059 56.219 56.100 0.297 0.000 1.259 151 R CB 0.197 30.718 30.300 0.369 0.000 1.619 151 R HN 0.029 nan 8.270 nan 0.000 0.452 152 R N 0.085 120.643 120.500 0.096 0.000 1.113 152 R HA -0.108 4.232 4.340 -0.000 0.000 0.421 152 R C -2.818 173.502 176.300 0.033 0.000 1.359 152 R CA 0.443 56.559 56.100 0.027 0.000 1.299 152 R CB -0.802 29.514 30.300 0.027 0.000 3.643 152 R HN 0.144 nan 8.270 nan 0.000 0.496 153 P HA -0.042 nan 4.420 nan 0.000 0.261 153 P C -0.721 176.588 177.300 0.014 0.000 1.173 153 P CA 0.629 63.731 63.100 0.003 0.000 0.760 153 P CB 0.366 32.064 31.700 -0.003 0.000 0.783 154 E N 4.383 124.597 120.200 0.023 0.000 2.103 154 E HA 0.238 4.588 4.350 -0.000 0.000 0.254 154 E C -2.515 174.100 176.600 0.024 0.000 0.940 154 E CA -2.563 53.863 56.400 0.043 0.000 0.771 154 E CB 0.235 29.985 29.700 0.084 0.000 1.153 154 E HN 0.263 nan 8.360 nan 0.000 0.428 155 P HA -0.087 nan 4.420 nan 0.000 0.208 155 P C -1.003 176.095 177.300 -0.336 0.000 1.341 155 P CA 1.069 64.062 63.100 -0.179 0.000 1.235 155 P CB -0.647 30.910 31.700 -0.239 0.000 1.764 156 Y N -0.633 119.665 120.300 -0.005 0.000 2.728 156 Y HA 0.096 4.646 4.550 -0.000 0.000 0.320 156 Y C 1.634 177.527 175.900 -0.011 0.000 0.900 156 Y CA -0.238 57.858 58.100 -0.006 0.000 0.942 156 Y CB 0.418 38.875 38.460 -0.005 0.000 1.426 156 Y HN -0.013 nan 8.280 nan 0.000 0.566 157 K N -0.744 119.737 120.400 0.136 0.000 2.603 157 K HA 0.303 4.623 4.320 -0.000 0.000 0.216 157 K C 1.166 177.777 176.600 0.017 0.000 1.562 157 K CA 0.737 57.061 56.287 0.062 0.000 1.012 157 K CB 1.511 34.037 32.500 0.044 0.000 1.280 157 K HN 0.227 nan 8.250 nan 0.000 0.620 158 G N 2.373 111.182 108.800 0.015 0.000 2.205 158 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 158 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 158 G C -0.135 174.743 174.900 -0.036 0.000 0.980 158 G CA 0.722 45.816 45.100 -0.010 0.000 0.632 158 G HN 0.232 nan 8.290 nan 0.000 0.533 159 K N 0.517 120.887 120.400 -0.051 0.000 2.393 159 K HA 0.405 4.725 4.320 -0.000 0.000 0.264 159 K C 1.003 177.551 176.600 -0.086 0.000 0.979 159 K CA 0.851 57.063 56.287 -0.125 0.000 0.893 159 K CB -0.000 32.430 32.500 -0.116 0.000 0.967 159 K HN 1.731 nan 8.250 nan 0.000 0.521 160 G N -1.052 107.662 108.800 -0.143 0.000 2.619 160 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 160 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 160 G C -0.813 174.099 174.900 0.021 0.000 1.256 160 G CA -0.883 44.239 45.100 0.036 0.000 0.826 160 G HN 0.391 nan 8.290 nan 0.000 0.619 161 V N 2.217 122.180 119.914 0.081 0.000 2.450 161 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 161 V C 1.063 177.098 176.094 -0.098 0.000 1.019 161 V CA 1.000 63.304 62.300 0.008 0.000 1.062 161 V CB 0.615 32.434 31.823 -0.007 0.000 0.979 161 V HN 0.928 nan 8.190 nan 0.000 0.477 162 R N 5.846 126.295 120.500 -0.085 0.000 2.837 162 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 162 R C -1.607 174.705 176.300 0.020 0.000 0.993 162 R CA -0.710 55.341 56.100 -0.083 0.000 0.931 162 R CB 2.413 32.714 30.300 0.001 0.000 1.206 162 R HN 0.725 nan 8.270 nan 0.000 0.474 163 Y N -0.283 120.019 120.300 0.002 0.000 2.477 163 Y HA 0.569 5.119 4.550 -0.000 0.000 0.347 163 Y C 0.808 176.708 175.900 0.000 0.000 0.981 163 Y CA -1.097 57.004 58.100 0.001 0.000 1.033 163 Y CB 1.865 40.325 38.460 -0.001 0.000 1.245 163 Y HN 0.697 nan 8.280 nan 0.000 0.455 164 A N 1.128 124.036 122.820 0.146 0.000 2.038 164 A HA -0.341 3.979 4.320 -0.000 0.000 0.224 164 A C 1.132 178.705 177.584 -0.019 0.000 1.190 164 A CA 2.553 54.617 52.037 0.045 0.000 0.668 164 A CB -0.810 18.203 19.000 0.021 0.000 0.820 164 A HN 0.881 nan 8.150 nan 0.000 0.474 165 D N -0.596 119.723 120.400 -0.135 0.000 2.690 165 D HA 0.124 4.764 4.640 -0.000 0.000 0.236 165 D C 0.911 177.117 176.300 -0.156 0.000 1.218 165 D CA 0.275 54.153 54.000 -0.203 0.000 0.829 165 D CB 0.059 40.648 40.800 -0.351 0.000 1.009 165 D HN 0.638 nan 8.370 nan 0.000 0.482 166 E N -0.886 119.323 120.200 0.014 0.000 3.751 166 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 166 E C 0.735 177.367 176.600 0.053 0.000 1.086 166 E CA -0.215 56.253 56.400 0.114 0.000 1.579 166 E CB 0.213 30.034 29.700 0.201 0.000 1.666 166 E HN 0.001 nan 8.360 nan 0.000 0.655 167 V N -4.344 115.605 119.914 0.058 0.000 5.564 167 V HA 0.199 4.319 4.120 -0.000 0.000 0.110 167 V C 0.546 176.653 176.094 0.021 0.000 1.126 167 V CA -0.047 62.270 62.300 0.028 0.000 1.004 167 V CB -0.637 31.198 31.823 0.021 0.000 1.373 167 V HN 0.476 nan 8.190 nan 0.000 0.661 168 V N 3.077 123.002 119.914 0.018 0.000 6.177 168 V HA -0.206 3.914 4.120 -0.000 0.000 0.277 168 V C 1.748 177.836 176.094 -0.010 0.000 0.580 168 V CA 1.056 63.358 62.300 0.003 0.000 0.697 168 V CB -2.070 29.758 31.823 0.008 0.000 0.575 168 V HN 0.756 nan 8.190 nan 0.000 0.569 169 R N 1.304 121.792 120.500 -0.020 0.000 2.073 169 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 169 R C 1.340 177.616 176.300 -0.039 0.000 1.134 169 R CA 1.450 57.534 56.100 -0.027 0.000 0.952 169 R CB -0.310 29.970 30.300 -0.032 0.000 0.850 169 R HN 1.494 nan 8.270 nan 0.000 0.433 170 T N -0.925 113.590 114.554 -0.066 0.000 0.541 170 T HA -0.199 4.151 4.350 -0.000 0.000 0.774 170 T C -0.447 174.193 174.700 -0.100 0.000 0.992 170 T CA 0.313 62.357 62.100 -0.093 0.000 4.077 170 T CB -0.072 68.775 68.868 -0.036 0.000 2.303 170 T HN 0.208 nan 8.240 nan 0.000 0.398 171 K N 1.501 121.826 120.400 -0.125 0.000 2.557 171 K HA 0.302 4.622 4.320 -0.000 0.000 0.261 171 K C -0.175 176.465 176.600 0.066 0.000 0.932 171 K CA -0.380 55.867 56.287 -0.066 0.000 0.829 171 K CB 2.130 34.553 32.500 -0.129 0.000 1.358 171 K HN 1.031 nan 8.250 nan 0.000 0.430 172 E N 1.795 122.045 120.200 0.083 0.000 2.442 172 E HA 0.275 4.625 4.350 -0.000 0.000 0.262 172 E C 0.033 176.754 176.600 0.201 0.000 1.004 172 E CA -0.238 56.234 56.400 0.120 0.000 0.928 172 E CB 0.490 30.229 29.700 0.066 0.000 0.937 172 E HN 0.535 nan 8.360 nan 0.000 0.446 173 A N 3.180 126.106 122.820 0.177 0.000 2.433 173 A HA 0.016 4.336 4.320 -0.000 0.000 0.250 173 A C 0.489 178.126 177.584 0.089 0.000 1.113 173 A CA -0.145 51.963 52.037 0.117 0.000 0.794 173 A CB 0.285 19.258 19.000 -0.045 0.000 1.067 173 A HN 0.763 nan 8.150 nan 0.000 0.510 174 K N 0.693 121.124 120.400 0.052 0.000 2.218 174 K HA 0.151 4.471 4.320 -0.000 0.000 0.276 174 K C -0.866 175.743 176.600 0.015 0.000 1.022 174 K CA -0.337 55.974 56.287 0.041 0.000 0.946 174 K CB 0.583 33.105 32.500 0.037 0.000 1.000 174 K HN 0.413 nan 8.250 nan 0.000 0.468 175 K N 3.780 124.190 120.400 0.017 0.000 2.276 175 K HA 0.080 4.400 4.320 -0.000 0.000 0.285 175 K C -0.009 176.593 176.600 0.004 0.000 1.062 175 K CA -0.322 55.970 56.287 0.008 0.000 0.918 175 K CB 1.145 33.651 32.500 0.010 0.000 1.055 175 K HN 0.689 nan 8.250 nan 0.000 0.477 176 K N 0.000 120.399 120.400 -0.002 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543