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 1uxl_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.038 19.000 0.062 0.000 0.831 2 T N 1.795 116.390 114.554 0.068 0.000 2.909 2 T HA 0.643 4.993 4.350 -0.000 0.000 0.286 2 T C -0.193 174.564 174.700 0.094 0.000 1.002 2 T CA 0.013 62.152 62.100 0.066 0.000 1.074 2 T CB 0.271 69.168 68.868 0.049 0.000 0.984 2 T HN 0.620 nan 8.240 nan 0.000 0.495 3 K N 1.684 122.135 120.400 0.086 0.000 2.435 3 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 3 K C -1.141 175.506 176.600 0.077 0.000 0.954 3 K CA -1.077 55.278 56.287 0.112 0.000 0.820 3 K CB 2.336 34.904 32.500 0.114 0.000 1.292 3 K HN 0.708 nan 8.250 nan 0.000 0.436 4 A N 0.819 123.706 122.820 0.112 0.000 2.593 4 A HA 0.817 5.137 4.320 -0.000 0.000 0.290 4 A C -1.731 175.953 177.584 0.167 0.000 1.126 4 A CA -0.699 51.378 52.037 0.067 0.000 0.695 4 A CB 2.034 20.982 19.000 -0.086 0.000 1.290 4 A HN 0.386 nan 8.150 nan 0.000 0.414 5 V N -0.891 119.093 119.914 0.117 0.000 3.147 5 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 5 V C -1.502 174.658 176.094 0.110 0.000 1.209 5 V CA -0.219 62.147 62.300 0.110 0.000 1.023 5 V CB 1.887 33.714 31.823 0.006 0.000 1.059 5 V HN 1.802 nan 8.190 nan 0.000 0.435 6 C N 4.961 124.328 119.300 0.112 0.000 2.642 6 C HA 0.772 5.232 4.460 -0.000 0.000 0.344 6 C C -0.994 174.017 174.990 0.035 0.000 1.110 6 C CA -0.323 58.748 59.018 0.088 0.000 1.298 6 C CB 0.834 28.681 27.740 0.179 0.000 1.827 6 C HN 0.816 nan 8.230 nan 0.000 0.467 7 V N 7.305 127.227 119.914 0.013 0.000 2.370 7 V HA 0.410 4.530 4.120 -0.000 0.000 0.279 7 V C 0.016 176.110 176.094 0.001 0.000 1.029 7 V CA -0.219 62.081 62.300 -0.001 0.000 0.870 7 V CB 1.289 33.106 31.823 -0.009 0.000 0.984 7 V HN 0.749 nan 8.190 nan 0.000 0.451 8 L N 6.345 127.569 121.223 0.002 0.000 2.289 8 L HA 0.602 4.942 4.340 -0.000 0.000 0.285 8 L C 0.122 176.982 176.870 -0.016 0.000 1.049 8 L CA -0.120 54.719 54.840 -0.001 0.000 0.804 8 L CB 0.962 43.031 42.059 0.016 0.000 1.195 8 L HN 0.588 nan 8.230 nan 0.000 0.428 9 K N 1.718 122.104 120.400 -0.023 0.000 2.536 9 K HA 0.830 5.150 4.320 -0.000 0.000 0.269 9 K C -0.469 176.111 176.600 -0.033 0.000 0.965 9 K CA -0.856 55.415 56.287 -0.027 0.000 0.860 9 K CB 2.671 35.158 32.500 -0.022 0.000 1.423 9 K HN 0.687 nan 8.250 nan 0.000 0.438 10 G N -0.181 108.599 108.800 -0.033 0.000 2.815 10 G HA2 0.162 4.122 3.960 -0.000 0.000 0.305 10 G HA3 0.162 4.122 3.960 -0.000 0.000 0.305 10 G C -0.721 174.162 174.900 -0.027 0.000 1.277 10 G CA -0.390 44.689 45.100 -0.035 0.000 0.795 10 G HN 0.480 nan 8.290 nan 0.000 0.528 11 D N -0.339 120.046 120.400 -0.024 0.000 2.323 11 D HA 0.163 4.803 4.640 -0.000 0.000 0.209 11 D C 1.497 177.788 176.300 -0.015 0.000 0.973 11 D CA 1.057 55.047 54.000 -0.017 0.000 0.874 11 D CB 0.495 41.287 40.800 -0.013 0.000 0.930 11 D HN 0.431 nan 8.370 nan 0.000 0.521 12 G N 0.763 109.552 108.800 -0.018 0.000 2.890 12 G HA2 0.321 4.281 3.960 -0.000 0.000 0.189 12 G HA3 0.321 4.281 3.960 -0.000 0.000 0.189 12 G C -1.740 173.148 174.900 -0.021 0.000 1.342 12 G CA -0.500 44.591 45.100 -0.016 0.000 1.026 12 G HN -0.084 nan 8.290 nan 0.000 0.579 13 P HA 0.182 nan 4.420 nan 0.000 0.255 13 P C 0.006 177.285 177.300 -0.036 0.000 1.248 13 P CA -0.090 62.995 63.100 -0.025 0.000 0.807 13 P CB 0.353 32.041 31.700 -0.022 0.000 1.150 14 V N 2.895 122.782 119.914 -0.045 0.000 2.521 14 V HA 0.118 4.238 4.120 -0.000 0.000 0.286 14 V C 0.585 176.650 176.094 -0.048 0.000 1.034 14 V CA 0.387 62.650 62.300 -0.061 0.000 1.045 14 V CB 0.095 31.869 31.823 -0.082 0.000 0.974 14 V HN 0.322 nan 8.190 nan 0.000 0.480 15 Q N 3.997 123.769 119.800 -0.047 0.000 2.435 15 Q HA 0.844 5.184 4.340 -0.000 0.000 0.282 15 Q C -0.552 175.427 176.000 -0.036 0.000 1.020 15 Q CA -0.835 54.946 55.803 -0.035 0.000 0.820 15 Q CB 2.815 31.536 28.738 -0.029 0.000 1.436 15 Q HN 0.802 nan 8.270 nan 0.000 0.395 16 G N 0.758 109.542 108.800 -0.028 0.000 2.451 16 G HA2 0.511 4.471 3.960 -0.000 0.000 0.292 16 G HA3 0.511 4.471 3.960 -0.000 0.000 0.292 16 G C -1.787 173.096 174.900 -0.028 0.000 1.427 16 G CA -0.858 44.223 45.100 -0.031 0.000 0.792 16 G HN 0.556 nan 8.290 nan 0.000 0.498 17 I N 0.878 121.420 120.570 -0.046 0.000 2.466 17 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 17 I C -0.818 175.226 176.117 -0.121 0.000 1.026 17 I CA -0.870 60.391 61.300 -0.065 0.000 1.078 17 I CB 1.938 39.897 38.000 -0.069 0.000 1.249 17 I HN 0.155 nan 8.210 nan 0.000 0.429 18 I N 5.240 125.731 120.570 -0.131 0.000 2.436 18 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 18 I C -0.488 175.359 176.117 -0.451 0.000 1.010 18 I CA -0.691 60.443 61.300 -0.278 0.000 1.098 18 I CB 1.609 39.527 38.000 -0.137 0.000 1.266 18 I HN 0.572 nan 8.210 nan 0.000 0.434 19 N N 5.721 123.907 118.700 -0.857 0.000 2.456 19 N HA 0.693 5.433 4.740 -0.000 0.000 0.296 19 N C -1.291 173.553 175.510 -1.109 0.000 1.102 19 N CA -0.333 52.113 53.050 -1.007 0.000 0.924 19 N CB 1.606 39.066 38.487 -1.711 0.000 1.186 19 N HN 0.263 nan 8.380 nan 0.000 0.492 20 F N -0.091 119.625 119.950 -0.389 0.000 2.551 20 F HA 0.448 4.975 4.527 -0.000 0.000 0.316 20 F C 0.034 175.888 175.800 0.090 0.000 1.089 20 F CA -0.779 57.178 58.000 -0.071 0.000 0.915 20 F CB 2.109 41.094 39.000 -0.024 0.000 1.186 20 F HN 0.351 nan 8.300 nan 0.000 0.456 21 E N 2.249 122.714 120.200 0.442 0.000 2.290 21 E HA 0.282 4.632 4.350 -0.000 0.000 0.274 21 E C -1.783 174.969 176.600 0.254 0.000 0.889 21 E CA -0.701 55.913 56.400 0.356 0.000 0.760 21 E CB 1.999 31.964 29.700 0.442 0.000 1.206 21 E HN 0.710 nan 8.360 nan 0.000 0.419 22 Q N 4.678 124.585 119.800 0.177 0.000 2.394 22 Q HA 0.217 4.557 4.340 -0.000 0.000 0.261 22 Q C 0.152 176.209 176.000 0.094 0.000 1.023 22 Q CA -0.306 55.575 55.803 0.129 0.000 0.720 22 Q CB 1.279 30.083 28.738 0.110 0.000 1.241 22 Q HN 0.621 nan 8.270 nan 0.000 0.483 23 K N 2.053 122.501 120.400 0.080 0.000 2.097 23 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 23 K C -0.075 176.551 176.600 0.044 0.000 1.050 23 K CA 1.135 57.456 56.287 0.057 0.000 0.938 23 K CB 0.552 33.078 32.500 0.043 0.000 0.718 23 K HN 0.477 nan 8.250 nan 0.000 0.442 24 E N 0.342 120.567 120.200 0.042 0.000 2.343 24 E HA 0.104 4.454 4.350 -0.000 0.000 0.270 24 E C -1.119 175.501 176.600 0.032 0.000 0.895 24 E CA -0.450 55.969 56.400 0.032 0.000 0.767 24 E CB 2.059 31.773 29.700 0.025 0.000 1.248 24 E HN 0.210 nan 8.360 nan 0.000 0.440 25 S N 1.577 117.292 115.700 0.025 0.000 2.552 25 S HA -0.035 4.435 4.470 -0.000 0.000 0.289 25 S C 0.896 175.506 174.600 0.016 0.000 1.304 25 S CA 0.190 58.402 58.200 0.020 0.000 1.063 25 S CB 0.245 63.453 63.200 0.013 0.000 0.848 25 S HN 0.792 nan 8.310 nan 0.000 0.499 26 N N 0.786 119.496 118.700 0.016 0.000 2.778 26 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 26 N C 0.472 175.993 175.510 0.018 0.000 1.069 26 N CA 0.774 53.828 53.050 0.007 0.000 0.831 26 N CB -1.371 37.108 38.487 -0.014 0.000 1.142 26 N HN 0.970 nan 8.380 nan 0.000 0.573 27 G N 0.333 109.152 108.800 0.031 0.000 2.543 27 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 27 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 27 G C -2.540 172.394 174.900 0.056 0.000 1.310 27 G CA -0.641 44.482 45.100 0.038 0.000 1.025 27 G HN 0.142 nan 8.290 nan 0.000 0.502 28 P HA 0.148 nan 4.420 nan 0.000 0.266 28 P C -0.555 176.808 177.300 0.105 0.000 1.195 28 P CA -0.055 63.092 63.100 0.077 0.000 0.768 28 P CB 1.178 32.916 31.700 0.063 0.000 0.838 29 V N 4.289 124.286 119.914 0.138 0.000 2.398 29 V HA 0.227 4.347 4.120 -0.000 0.000 0.286 29 V C 0.722 176.944 176.094 0.214 0.000 1.026 29 V CA -0.597 61.819 62.300 0.194 0.000 0.868 29 V CB 1.177 33.142 31.823 0.237 0.000 0.982 29 V HN 0.426 nan 8.190 nan 0.000 0.443 30 K N 3.424 123.969 120.400 0.242 0.000 2.249 30 K HA 0.606 4.926 4.320 -0.000 0.000 0.280 30 K C -0.975 175.837 176.600 0.354 0.000 1.033 30 K CA -0.403 56.043 56.287 0.265 0.000 0.946 30 K CB 1.688 34.320 32.500 0.219 0.000 1.005 30 K HN 0.450 nan 8.250 nan 0.000 0.469 31 V N 4.076 124.143 119.914 0.256 0.000 2.407 31 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 31 V C -1.025 175.163 176.094 0.157 0.000 1.018 31 V CA -0.814 61.489 62.300 0.006 0.000 0.842 31 V CB 0.331 32.138 31.823 -0.026 0.000 0.996 31 V HN 0.929 nan 8.190 nan 0.000 0.426 32 W N 3.706 124.879 121.300 -0.211 0.000 3.118 32 W HA 0.947 5.607 4.660 -0.000 0.000 0.328 32 W C -0.107 176.335 176.519 -0.128 0.000 1.239 32 W CA -0.103 57.163 57.345 -0.132 0.000 1.176 32 W CB 1.401 30.812 29.460 -0.082 0.000 1.433 32 W HN 0.992 nan 8.180 nan 0.000 0.562 33 G N 0.477 109.274 108.800 -0.006 0.000 2.356 33 G HA2 0.433 4.393 3.960 -0.000 0.000 0.266 33 G HA3 0.433 4.393 3.960 -0.000 0.000 0.266 33 G C -1.593 173.283 174.900 -0.040 0.000 1.312 33 G CA -0.222 44.821 45.100 -0.094 0.000 0.922 33 G HN 1.187 nan 8.290 nan 0.000 0.480 34 S N -1.186 114.478 115.700 -0.061 0.000 2.564 34 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 34 S C -1.274 173.284 174.600 -0.069 0.000 1.124 34 S CA -0.672 57.494 58.200 -0.057 0.000 0.869 34 S CB 1.294 64.477 63.200 -0.029 0.000 1.105 34 S HN 0.815 nan 8.310 nan 0.000 0.472 35 I N 3.871 124.391 120.570 -0.083 0.000 2.499 35 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 35 I C -0.306 175.763 176.117 -0.079 0.000 1.048 35 I CA -0.738 60.512 61.300 -0.083 0.000 1.062 35 I CB 2.098 40.031 38.000 -0.110 0.000 1.238 35 I HN 0.652 nan 8.210 nan 0.000 0.426 36 K N 3.337 123.697 120.400 -0.066 0.000 2.258 36 K HA 0.830 5.150 4.320 -0.000 0.000 0.236 36 K C 0.598 177.158 176.600 -0.067 0.000 1.008 36 K CA -0.383 55.869 56.287 -0.058 0.000 0.869 36 K CB 1.886 34.363 32.500 -0.039 0.000 1.171 36 K HN 0.732 nan 8.250 nan 0.000 0.447 37 G N 0.197 108.963 108.800 -0.057 0.000 2.143 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 37 G C -0.309 174.545 174.900 -0.077 0.000 0.981 37 G CA 0.205 45.273 45.100 -0.055 0.000 0.665 37 G HN 0.372 nan 8.290 nan 0.000 0.528 38 L N 1.305 122.462 121.223 -0.110 0.000 2.360 38 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 38 L C 1.446 178.304 176.870 -0.020 0.000 1.057 38 L CA -0.447 54.285 54.840 -0.181 0.000 0.803 38 L CB 1.363 43.183 42.059 -0.398 0.000 1.207 38 L HN 0.320 nan 8.230 nan 0.000 0.445 39 T N -1.753 112.859 114.554 0.097 0.000 2.926 39 T HA 0.088 4.438 4.350 -0.000 0.000 0.307 39 T C 0.043 174.882 174.700 0.232 0.000 1.059 39 T CA -0.735 61.462 62.100 0.161 0.000 1.122 39 T CB 0.853 69.821 68.868 0.167 0.000 0.972 39 T HN 0.638 nan 8.240 nan 0.000 0.545 40 E N 0.933 121.201 120.200 0.114 0.000 2.452 40 E HA 0.383 4.733 4.350 -0.000 0.000 0.261 40 E C 0.742 177.382 176.600 0.067 0.000 0.987 40 E CA 0.764 57.214 56.400 0.083 0.000 0.926 40 E CB -0.508 29.216 29.700 0.040 0.000 0.934 40 E HN 1.131 nan 8.360 nan 0.000 0.452 41 G N 2.218 111.047 108.800 0.047 0.000 2.331 41 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.479 41 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.479 41 G C -1.548 173.299 174.900 -0.088 0.000 1.262 41 G CA -0.683 44.394 45.100 -0.038 0.000 1.029 41 G HN 0.454 nan 8.290 nan 0.000 0.487 42 L N 1.744 122.857 121.223 -0.183 0.000 2.371 42 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 42 L C 0.335 176.968 176.870 -0.394 0.000 1.124 42 L CA -0.305 54.439 54.840 -0.159 0.000 0.816 42 L CB 0.796 42.801 42.059 -0.089 0.000 1.129 42 L HN 0.623 nan 8.230 nan 0.000 0.448 43 H N 1.609 120.692 119.070 0.022 0.000 2.877 43 H HA 0.323 4.879 4.556 -0.000 0.000 0.347 43 H C 0.081 175.454 175.328 0.076 0.000 1.042 43 H CA -0.719 55.362 56.048 0.054 0.000 1.276 43 H CB 1.775 31.558 29.762 0.035 0.000 1.681 43 H HN 0.736 nan 8.280 nan 0.000 0.521 44 G N 1.632 110.550 108.800 0.196 0.000 2.484 44 G HA2 0.164 4.124 3.960 -0.000 0.000 0.235 44 G HA3 0.164 4.124 3.960 -0.000 0.000 0.235 44 G C -0.940 174.005 174.900 0.076 0.000 1.282 44 G CA 0.194 45.338 45.100 0.074 0.000 0.857 44 G HN 0.372 nan 8.290 nan 0.000 0.571 45 F N 2.240 121.965 119.950 -0.375 0.000 2.671 45 F HA 0.492 5.019 4.527 -0.000 0.000 0.332 45 F C -0.429 175.230 175.800 -0.236 0.000 1.189 45 F CA -0.998 56.879 58.000 -0.205 0.000 0.988 45 F CB 1.149 40.128 39.000 -0.035 0.000 1.258 45 F HN 0.643 nan 8.300 nan 0.000 0.471 46 H N 2.757 121.807 119.070 -0.034 0.000 2.980 46 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 46 H C -1.304 173.968 175.328 -0.094 0.000 1.206 46 H CA -1.445 54.531 56.048 -0.121 0.000 1.126 46 H CB 2.161 31.765 29.762 -0.262 0.000 1.838 46 H HN 0.218 nan 8.280 nan 0.000 0.552 47 V N 2.781 122.720 119.914 0.043 0.000 2.406 47 V HA 0.106 4.226 4.120 -0.000 0.000 0.272 47 V C 0.151 176.285 176.094 0.066 0.000 1.043 47 V CA -0.373 61.950 62.300 0.039 0.000 0.915 47 V CB 0.223 32.047 31.823 0.002 0.000 0.988 47 V HN 0.710 nan 8.190 nan 0.000 0.466 48 H N 2.755 121.810 119.070 -0.024 0.000 2.488 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 48 H C 0.875 176.108 175.328 -0.157 0.000 1.174 48 H CA -0.351 55.693 56.048 -0.008 0.000 1.307 48 H CB 2.223 32.018 29.762 0.054 0.000 1.517 48 H HN 0.759 nan 8.280 nan 0.000 0.554 49 E N 1.986 122.077 120.200 -0.181 0.000 2.051 49 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 49 E C -0.449 175.739 176.600 -0.686 0.000 0.991 49 E CA 1.098 57.154 56.400 -0.572 0.000 0.799 49 E CB 0.236 29.377 29.700 -0.931 0.000 0.748 49 E HN 0.259 nan 8.360 nan 0.000 0.449 50 F N -0.568 119.374 119.950 -0.013 0.000 2.421 50 F HA 0.414 4.941 4.527 -0.000 0.000 0.337 50 F C 1.005 176.775 175.800 -0.049 0.000 1.105 50 F CA -0.742 57.233 58.000 -0.041 0.000 1.049 50 F CB 1.732 40.725 39.000 -0.012 0.000 1.139 50 F HN -0.116 nan 8.300 nan 0.000 0.479 51 G N 1.231 110.098 108.800 0.113 0.000 3.574 51 G HA2 0.064 4.024 3.960 -0.000 0.000 0.262 51 G HA3 0.064 4.024 3.960 -0.000 0.000 0.262 51 G C -0.686 174.241 174.900 0.045 0.000 1.231 51 G CA -0.118 45.002 45.100 0.033 0.000 1.608 51 G HN 0.508 nan 8.290 nan 0.000 0.628 52 D N 0.323 120.770 120.400 0.078 0.000 2.441 52 D HA 0.091 4.731 4.640 -0.000 0.000 0.231 52 D C 0.141 176.454 176.300 0.022 0.000 1.073 52 D CA -0.585 53.438 54.000 0.039 0.000 0.850 52 D CB 0.522 41.341 40.800 0.031 0.000 1.062 52 D HN 0.218 nan 8.370 nan 0.000 0.524 53 N N 2.821 121.522 118.700 0.001 0.000 2.275 53 N HA -0.057 4.683 4.740 -0.000 0.000 0.236 53 N C 0.960 176.463 175.510 -0.012 0.000 1.154 53 N CA 0.043 53.088 53.050 -0.008 0.000 0.866 53 N CB 0.517 38.995 38.487 -0.014 0.000 1.093 53 N HN 0.399 nan 8.380 nan 0.000 0.515 54 T N -2.706 111.840 114.554 -0.013 0.000 2.881 54 T HA 0.008 4.358 4.350 -0.000 0.000 0.270 54 T C 1.249 175.941 174.700 -0.015 0.000 1.068 54 T CA 0.982 63.072 62.100 -0.016 0.000 1.131 54 T CB -0.042 68.814 68.868 -0.021 0.000 0.871 54 T HN 0.184 nan 8.240 nan 0.000 0.479 55 A N 0.539 123.352 122.820 -0.012 0.000 2.793 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 55 A C 1.273 178.850 177.584 -0.011 0.000 1.172 55 A CA 0.051 52.081 52.037 -0.010 0.000 0.973 55 A CB -0.861 18.134 19.000 -0.007 0.000 1.164 55 A HN 1.127 nan 8.150 nan 0.000 0.542 56 G N -0.683 108.108 108.800 -0.015 0.000 2.564 56 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.273 56 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.273 56 G C 1.067 175.950 174.900 -0.028 0.000 1.242 56 G CA 0.075 45.161 45.100 -0.022 0.000 0.951 56 G HN 0.819 nan 8.290 nan 0.000 0.564 57 c N 0.127 118.700 118.600 -0.045 0.000 2.432 57 c HA 0.104 4.674 4.570 -0.000 0.000 0.282 57 c C 3.134 177.190 174.090 -0.056 0.000 1.388 57 c CA 1.792 58.076 56.329 -0.074 0.000 1.777 57 c CB -1.580 40.861 42.510 -0.115 0.000 1.882 57 c HN 0.829 nan 8.230 nan 0.000 0.520 58 T N 1.435 115.976 114.554 -0.022 0.000 2.881 58 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 58 T C 1.793 176.514 174.700 0.035 0.000 1.068 58 T CA 1.877 63.982 62.100 0.009 0.000 1.131 58 T CB -0.265 68.611 68.868 0.012 0.000 0.871 58 T HN 0.775 nan 8.240 nan 0.000 0.479 59 S N 0.870 116.586 115.700 0.027 0.000 2.631 59 S HA 0.401 4.871 4.470 -0.000 0.000 0.217 59 S C 1.990 176.659 174.600 0.114 0.000 0.958 59 S CA 0.241 58.469 58.200 0.047 0.000 0.920 59 S CB -0.102 63.104 63.200 0.010 0.000 0.776 59 S HN 0.445 nan 8.310 nan 0.000 0.517 60 A N 1.454 124.341 122.820 0.113 0.000 2.168 60 A HA 0.512 4.832 4.320 -0.000 0.000 0.215 60 A C 1.584 179.368 177.584 0.333 0.000 1.152 60 A CA 0.582 52.725 52.037 0.176 0.000 0.716 60 A CB -1.214 17.805 19.000 0.033 0.000 0.794 60 A HN 1.333 nan 8.150 nan 0.000 0.465 61 G N -0.729 108.277 108.800 0.343 0.000 2.645 61 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.239 61 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.239 61 G C -2.494 172.610 174.900 0.341 0.000 1.331 61 G CA -0.214 45.119 45.100 0.389 0.000 0.890 61 G HN 0.481 nan 8.290 nan 0.000 0.572 62 P HA 0.276 nan 4.420 nan 0.000 0.289 62 P C -0.036 177.194 177.300 -0.117 0.000 1.299 62 P CA -0.424 62.692 63.100 0.026 0.000 0.766 62 P CB 0.268 31.916 31.700 -0.087 0.000 1.226 63 H N -1.180 117.586 119.070 -0.506 0.000 2.871 63 H HA 0.021 4.577 4.556 -0.000 0.000 0.355 63 H C 0.063 175.182 175.328 -0.348 0.000 1.092 63 H CA -0.632 55.072 56.048 -0.573 0.000 1.420 63 H CB -0.008 29.441 29.762 -0.523 0.000 1.400 63 H HN 0.278 nan 8.280 nan 0.000 0.604 64 F N 3.410 123.206 119.950 -0.256 0.000 2.557 64 F HA -0.034 4.493 4.527 -0.000 0.000 0.384 64 F C 0.198 175.853 175.800 -0.242 0.000 1.057 64 F CA -0.430 57.417 58.000 -0.254 0.000 1.169 64 F CB -0.303 38.576 39.000 -0.202 0.000 1.070 64 F HN 0.478 nan 8.300 nan 0.000 0.554 65 N N 8.055 126.519 118.700 -0.393 0.000 2.711 65 N HA 0.310 5.050 4.740 -0.000 0.000 0.263 65 N C -2.163 173.132 175.510 -0.359 0.000 1.667 65 N CA -1.460 51.342 53.050 -0.413 0.000 0.785 65 N CB 0.620 38.866 38.487 -0.401 0.000 1.231 65 N HN 0.235 nan 8.380 nan 0.000 0.503 66 P HA -0.031 nan 4.420 nan 0.000 0.226 66 P C 0.938 178.126 177.300 -0.187 0.000 1.153 66 P CA 0.446 63.352 63.100 -0.322 0.000 0.777 66 P CB 0.648 32.093 31.700 -0.426 0.000 0.794 67 L N -1.063 120.042 121.223 -0.197 0.000 2.416 67 L HA 0.137 4.477 4.340 -0.000 0.000 0.216 67 L C 0.873 177.708 176.870 -0.058 0.000 1.098 67 L CA 0.805 55.587 54.840 -0.096 0.000 0.840 67 L CB -1.348 40.661 42.059 -0.084 0.000 0.981 67 L HN -0.010 nan 8.230 nan 0.000 0.462 68 S N -0.316 115.347 115.700 -0.062 0.000 3.450 68 S HA -0.150 4.320 4.470 -0.000 0.000 0.288 68 S C 0.666 175.273 174.600 0.011 0.000 1.256 68 S CA 0.475 58.660 58.200 -0.024 0.000 0.910 68 S CB -1.013 62.174 63.200 -0.021 0.000 1.090 68 S HN 0.447 nan 8.310 nan 0.000 0.630 69 R N 1.215 121.730 120.500 0.024 0.000 2.637 69 R HA 0.383 4.723 4.340 -0.000 0.000 0.269 69 R C 0.632 176.973 176.300 0.068 0.000 1.089 69 R CA -0.230 55.883 56.100 0.023 0.000 1.177 69 R CB 0.479 30.772 30.300 -0.012 0.000 1.091 69 R HN 0.277 nan 8.270 nan 0.000 0.540 70 K N 0.593 120.973 120.400 -0.032 0.000 2.102 70 K HA 0.072 4.392 4.320 -0.000 0.000 0.244 70 K C 0.006 176.354 176.600 -0.419 0.000 1.021 70 K CA -0.526 55.706 56.287 -0.093 0.000 0.913 70 K CB 0.353 32.816 32.500 -0.062 0.000 1.062 70 K HN 0.433 nan 8.250 nan 0.000 0.485 71 H N -0.771 117.913 119.070 -0.644 0.000 2.815 71 H HA 0.279 4.835 4.556 -0.000 0.000 0.350 71 H C 0.022 175.147 175.328 -0.337 0.000 1.080 71 H CA 1.156 56.738 56.048 -0.775 0.000 1.433 71 H CB 0.597 30.125 29.762 -0.390 0.000 1.432 71 H HN 0.659 nan 8.280 nan 0.000 0.592 72 G N 1.518 109.769 108.800 -0.915 0.000 2.682 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.303 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.303 72 G C -0.528 174.081 174.900 -0.485 0.000 1.341 72 G CA -0.463 44.324 45.100 -0.522 0.000 0.784 72 G HN 0.884 nan 8.290 nan 0.000 0.497 73 G N -0.896 107.776 108.800 -0.214 0.000 2.502 73 G HA2 0.584 4.544 3.960 -0.000 0.000 0.305 73 G HA3 0.584 4.544 3.960 -0.000 0.000 0.305 73 G C -1.140 173.723 174.900 -0.062 0.000 1.190 73 G CA -1.004 44.038 45.100 -0.095 0.000 0.933 73 G HN 0.334 nan 8.290 nan 0.000 0.503 74 P HA -0.051 nan 4.420 nan 0.000 0.218 74 P C 1.083 178.391 177.300 0.014 0.000 1.149 74 P CA 1.156 64.270 63.100 0.024 0.000 0.817 74 P CB 0.293 32.034 31.700 0.067 0.000 0.785 75 K N -0.492 119.914 120.400 0.009 0.000 2.458 75 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 75 K C 0.062 176.657 176.600 -0.009 0.000 1.024 75 K CA 0.173 56.464 56.287 0.006 0.000 1.108 75 K CB -0.050 32.456 32.500 0.011 0.000 0.846 75 K HN 0.226 nan 8.250 nan 0.000 0.518 76 D N 1.706 122.090 120.400 -0.027 0.000 2.264 76 D HA 0.041 4.681 4.640 -0.000 0.000 0.249 76 D C 1.071 177.349 176.300 -0.036 0.000 1.070 76 D CA -0.028 53.948 54.000 -0.039 0.000 0.912 76 D CB 1.248 42.006 40.800 -0.070 0.000 1.193 76 D HN 0.054 nan 8.370 nan 0.000 0.427 77 E N 1.248 121.430 120.200 -0.031 0.000 2.013 77 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 77 E C 0.472 177.048 176.600 -0.039 0.000 1.018 77 E CA 0.970 57.354 56.400 -0.026 0.000 0.834 77 E CB -0.014 29.673 29.700 -0.022 0.000 0.770 77 E HN 0.476 nan 8.360 nan 0.000 0.459 78 E N 1.619 121.787 120.200 -0.053 0.000 2.104 78 E HA 0.051 4.401 4.350 -0.000 0.000 0.278 78 E C -0.436 176.089 176.600 -0.125 0.000 1.127 78 E CA -0.209 56.147 56.400 -0.074 0.000 0.897 78 E CB 0.202 29.861 29.700 -0.069 0.000 1.043 78 E HN 0.180 nan 8.360 nan 0.000 0.410 79 R N 2.491 122.911 120.500 -0.133 0.000 2.728 79 R HA 0.339 4.679 4.340 -0.000 0.000 0.274 79 R C -1.082 175.136 176.300 -0.137 0.000 1.030 79 R CA -0.957 55.020 56.100 -0.204 0.000 0.876 79 R CB 0.586 30.795 30.300 -0.152 0.000 1.259 79 R HN 0.433 nan 8.270 nan 0.000 0.468 80 H N -0.323 118.691 119.070 -0.092 0.000 2.551 80 H HA 0.147 4.703 4.556 -0.000 0.000 0.358 80 H C 1.078 176.317 175.328 -0.148 0.000 1.151 80 H CA -0.677 55.308 56.048 -0.105 0.000 1.374 80 H CB 1.833 31.594 29.762 -0.002 0.000 1.473 80 H HN 0.285 nan 8.280 nan 0.000 0.574 81 V N 2.286 122.108 119.914 -0.153 0.000 2.392 81 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 81 V C 2.237 178.326 176.094 -0.008 0.000 1.059 81 V CA 2.345 64.517 62.300 -0.212 0.000 1.051 81 V CB -0.668 30.775 31.823 -0.634 0.000 0.658 81 V HN 1.063 nan 8.190 nan 0.000 0.455 82 G N -0.711 108.118 108.800 0.049 0.000 2.920 82 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.208 82 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.208 82 G C 0.134 175.073 174.900 0.065 0.000 1.159 82 G CA -0.114 45.043 45.100 0.094 0.000 0.784 82 G HN 0.453 nan 8.290 nan 0.000 0.535 83 D N 0.845 121.293 120.400 0.080 0.000 2.402 83 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 83 D C 0.974 177.346 176.300 0.119 0.000 1.226 83 D CA 0.023 54.080 54.000 0.096 0.000 0.918 83 D CB 1.277 42.038 40.800 -0.066 0.000 1.043 83 D HN 0.119 nan 8.370 nan 0.000 0.506 84 L N 1.462 122.801 121.223 0.193 0.000 2.818 84 L HA 0.242 4.582 4.340 -0.000 0.000 0.243 84 L C 1.525 178.550 176.870 0.258 0.000 1.185 84 L CA -0.286 54.675 54.840 0.200 0.000 0.988 84 L CB -0.178 41.988 42.059 0.179 0.000 1.292 84 L HN 0.547 nan 8.230 nan 0.000 0.519 85 G N 1.052 109.993 108.800 0.235 0.000 2.527 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.268 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.268 85 G C -0.215 174.804 174.900 0.199 0.000 1.175 85 G CA -0.377 44.839 45.100 0.193 0.000 0.962 85 G HN 0.307 nan 8.290 nan 0.000 0.560 86 N N 0.129 118.912 118.700 0.137 0.000 2.272 86 N HA 0.614 5.354 4.740 -0.000 0.000 0.305 86 N C 0.125 175.645 175.510 0.017 0.000 1.103 86 N CA 0.238 53.344 53.050 0.094 0.000 0.791 86 N CB 2.224 40.746 38.487 0.059 0.000 1.356 86 N HN 1.198 nan 8.380 nan 0.000 0.486 87 V N -1.293 118.589 119.914 -0.054 0.000 2.850 87 V HA 0.716 4.836 4.120 -0.000 0.000 0.315 87 V C 0.145 176.222 176.094 -0.028 0.000 1.064 87 V CA -0.411 61.794 62.300 -0.158 0.000 0.979 87 V CB 1.622 33.196 31.823 -0.415 0.000 1.039 87 V HN 0.543 nan 8.190 nan 0.000 0.452 88 T N 2.733 117.269 114.554 -0.030 0.000 2.809 88 T HA 0.743 5.093 4.350 -0.000 0.000 0.284 88 T C -0.014 174.703 174.700 0.028 0.000 0.992 88 T CA 0.087 62.198 62.100 0.018 0.000 0.957 88 T CB 1.172 70.039 68.868 -0.002 0.000 0.942 88 T HN 1.300 nan 8.240 nan 0.000 0.439 89 A N 3.518 126.393 122.820 0.093 0.000 2.309 89 A HA 0.624 4.944 4.320 -0.000 0.000 0.298 89 A C 0.404 178.012 177.584 0.041 0.000 1.165 89 A CA -0.824 51.248 52.037 0.059 0.000 0.821 89 A CB 0.248 19.306 19.000 0.096 0.000 1.102 89 A HN 0.864 nan 8.150 nan 0.000 0.500 90 D N 1.203 121.613 120.400 0.016 0.000 2.440 90 D HA 0.093 4.733 4.640 -0.000 0.000 0.269 90 D C 1.092 177.401 176.300 0.016 0.000 1.249 90 D CA -0.089 53.918 54.000 0.012 0.000 1.055 90 D CB 0.320 41.121 40.800 0.002 0.000 1.104 90 D HN 0.541 nan 8.370 nan 0.000 0.561 91 K N -1.226 119.181 120.400 0.011 0.000 2.360 91 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 91 K C 0.198 176.803 176.600 0.009 0.000 1.046 91 K CA 1.097 57.391 56.287 0.011 0.000 0.945 91 K CB -0.153 32.351 32.500 0.008 0.000 0.750 91 K HN 0.235 nan 8.250 nan 0.000 0.464 92 D N 0.528 120.931 120.400 0.005 0.000 2.328 92 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 92 D C 0.729 177.027 176.300 -0.002 0.000 1.072 92 D CA 0.760 54.761 54.000 0.001 0.000 0.850 92 D CB 0.794 41.593 40.800 -0.002 0.000 0.922 92 D HN 0.537 nan 8.370 nan 0.000 0.516 93 G N 0.702 109.503 108.800 0.002 0.000 2.143 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 93 G C 0.342 175.226 174.900 -0.025 0.000 0.981 93 G CA 0.171 45.268 45.100 -0.006 0.000 0.665 93 G HN 0.276 nan 8.290 nan 0.000 0.528 94 V N 0.690 120.592 119.914 -0.020 0.000 2.398 94 V HA 0.771 4.891 4.120 -0.000 0.000 0.286 94 V C 0.574 176.647 176.094 -0.034 0.000 1.026 94 V CA -0.223 62.057 62.300 -0.032 0.000 0.868 94 V CB 1.636 33.445 31.823 -0.024 0.000 0.982 94 V HN 1.117 nan 8.190 nan 0.000 0.443 95 A N 3.755 126.540 122.820 -0.059 0.000 2.256 95 A HA 0.559 4.879 4.320 -0.000 0.000 0.317 95 A C -0.337 177.199 177.584 -0.080 0.000 1.318 95 A CA -0.612 51.382 52.037 -0.071 0.000 0.894 95 A CB 0.115 19.050 19.000 -0.109 0.000 1.165 95 A HN 0.772 nan 8.150 nan 0.000 0.525 96 D N 2.384 122.751 120.400 -0.055 0.000 2.316 96 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 96 D C -0.332 175.935 176.300 -0.055 0.000 1.171 96 D CA 0.255 54.231 54.000 -0.040 0.000 0.856 96 D CB 1.799 42.591 40.800 -0.013 0.000 1.090 96 D HN 0.195 nan 8.370 nan 0.000 0.476 97 V N 1.918 121.794 119.914 -0.064 0.000 2.427 97 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 97 V C 0.341 176.450 176.094 0.025 0.000 1.034 97 V CA -0.285 61.963 62.300 -0.087 0.000 0.893 97 V CB 1.657 33.358 31.823 -0.204 0.000 0.982 97 V HN 0.471 nan 8.190 nan 0.000 0.452 98 S N 5.629 121.345 115.700 0.027 0.000 2.737 98 S HA 0.728 5.198 4.470 -0.000 0.000 0.269 98 S C -1.089 173.549 174.600 0.063 0.000 1.150 98 S CA -0.360 57.884 58.200 0.073 0.000 1.077 98 S CB 0.360 63.582 63.200 0.038 0.000 1.075 98 S HN 0.569 nan 8.310 nan 0.000 0.476 99 I N 2.930 123.561 120.570 0.102 0.000 2.769 99 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 99 I C -0.621 175.567 176.117 0.119 0.000 1.128 99 I CA -0.609 60.756 61.300 0.108 0.000 1.031 99 I CB 2.492 40.584 38.000 0.152 0.000 1.235 99 I HN 0.481 nan 8.210 nan 0.000 0.423 100 E N 3.167 123.428 120.200 0.102 0.000 2.224 100 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 100 E C -1.797 174.866 176.600 0.105 0.000 0.878 100 E CA -0.629 55.832 56.400 0.103 0.000 0.759 100 E CB 2.786 32.528 29.700 0.070 0.000 1.164 100 E HN 0.469 nan 8.360 nan 0.000 0.414 101 D N 0.435 120.909 120.400 0.124 0.000 2.819 101 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 101 D C -0.445 175.920 176.300 0.109 0.000 1.160 101 D CA -0.364 53.706 54.000 0.116 0.000 0.858 101 D CB 1.754 42.638 40.800 0.141 0.000 1.610 101 D HN 0.166 nan 8.370 nan 0.000 0.481 102 S N 1.100 116.853 115.700 0.088 0.000 2.578 102 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 102 S C 1.076 175.727 174.600 0.086 0.000 0.994 102 S CA -0.277 57.970 58.200 0.078 0.000 0.956 102 S CB 0.693 63.926 63.200 0.055 0.000 0.870 102 S HN 0.387 nan 8.310 nan 0.000 0.494 103 V N 1.946 121.924 119.914 0.106 0.000 2.788 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.241 103 V C 0.992 177.206 176.094 0.201 0.000 1.083 103 V CA 0.250 62.636 62.300 0.143 0.000 1.103 103 V CB -0.260 31.625 31.823 0.103 0.000 0.800 103 V HN 0.550 nan 8.190 nan 0.000 0.476 104 I N -0.955 119.713 120.570 0.162 0.000 2.938 104 I HA 0.503 4.673 4.170 -0.000 0.000 0.285 104 I C 0.140 176.354 176.117 0.162 0.000 1.182 104 I CA 0.532 61.938 61.300 0.177 0.000 1.388 104 I CB 0.854 38.947 38.000 0.156 0.000 1.390 104 I HN 0.127 nan 8.210 nan 0.000 0.600 105 S N 2.877 118.666 115.700 0.149 0.000 2.638 105 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 105 S C -0.180 174.450 174.600 0.050 0.000 1.157 105 S CA -0.909 57.352 58.200 0.101 0.000 0.826 105 S CB 1.612 64.867 63.200 0.092 0.000 1.139 105 S HN 0.701 nan 8.310 nan 0.000 0.474 106 L N 2.482 123.725 121.223 0.033 0.000 2.741 106 L HA 0.395 4.735 4.340 -0.000 0.000 0.237 106 L C 0.178 177.049 176.870 0.003 0.000 1.178 106 L CA -0.109 54.727 54.840 -0.007 0.000 0.973 106 L CB -0.119 41.943 42.059 0.005 0.000 1.255 106 L HN 0.681 nan 8.230 nan 0.000 0.498 107 S N -1.848 113.866 115.700 0.023 0.000 2.611 107 S HA 0.813 5.283 4.470 -0.000 0.000 0.268 107 S C -0.200 174.424 174.600 0.039 0.000 1.156 107 S CA -0.187 58.026 58.200 0.023 0.000 0.817 107 S CB 1.948 65.159 63.200 0.017 0.000 1.122 107 S HN 0.363 nan 8.310 nan 0.000 0.466 108 G N 1.241 110.062 108.800 0.036 0.000 2.725 108 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 108 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 108 G C -0.174 174.783 174.900 0.095 0.000 1.357 108 G CA 0.370 45.493 45.100 0.040 0.000 0.866 108 G HN 0.809 nan 8.290 nan 0.000 0.548 109 D N -0.329 120.135 120.400 0.107 0.000 2.263 109 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 109 D C 1.740 178.284 176.300 0.406 0.000 0.971 109 D CA 1.329 55.456 54.000 0.211 0.000 0.867 109 D CB -0.149 40.763 40.800 0.188 0.000 0.929 109 D HN 0.602 nan 8.370 nan 0.000 0.492 110 H N -1.283 117.868 119.070 0.135 0.000 2.520 110 H HA 0.173 4.729 4.556 -0.000 0.000 0.284 110 H C 0.430 175.930 175.328 0.287 0.000 1.037 110 H CA -0.760 55.421 56.048 0.222 0.000 1.168 110 H CB 0.364 30.175 29.762 0.081 0.000 1.497 110 H HN 0.037 nan 8.280 nan 0.000 0.547 111 C N 2.598 122.059 119.300 0.269 0.000 2.596 111 C HA 0.001 4.461 4.460 -0.000 0.000 0.414 111 C C 2.113 177.075 174.990 -0.046 0.000 1.396 111 C CA -0.171 58.900 59.018 0.088 0.000 1.698 111 C CB -1.256 26.500 27.740 0.028 0.000 2.572 111 C HN 0.679 nan 8.230 nan 0.000 0.604 112 I N 3.132 123.630 120.570 -0.120 0.000 3.860 112 I HA 0.192 4.362 4.170 -0.000 0.000 0.319 112 I C 0.846 176.775 176.117 -0.313 0.000 1.279 112 I CA 0.006 61.139 61.300 -0.277 0.000 1.220 112 I CB -0.622 37.233 38.000 -0.241 0.000 1.027 112 I HN 0.553 nan 8.210 nan 0.000 0.428 113 T N 2.337 116.744 114.554 -0.246 0.000 2.930 113 T HA 0.371 4.721 4.350 -0.000 0.000 0.306 113 T C 1.250 175.841 174.700 -0.181 0.000 1.045 113 T CA 0.786 62.758 62.100 -0.214 0.000 1.134 113 T CB 1.053 69.831 68.868 -0.150 0.000 0.961 113 T HN 0.670 nan 8.240 nan 0.000 0.545 114 G N 2.266 110.975 108.800 -0.152 0.000 2.179 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 114 G C 0.326 175.144 174.900 -0.137 0.000 0.977 114 G CA 0.144 45.173 45.100 -0.118 0.000 0.641 114 G HN 0.720 nan 8.290 nan 0.000 0.533 115 R N -0.639 119.738 120.500 -0.204 0.000 2.867 115 R HA 0.715 5.055 4.340 -0.000 0.000 0.227 115 R C -0.589 175.627 176.300 -0.141 0.000 1.372 115 R CA -0.343 55.625 56.100 -0.220 0.000 1.083 115 R CB 0.671 30.726 30.300 -0.409 0.000 1.596 115 R HN 0.108 nan 8.270 nan 0.000 0.522 116 T N 1.564 116.062 114.554 -0.094 0.000 2.792 116 T HA 0.315 4.665 4.350 -0.000 0.000 0.280 116 T C -0.994 173.687 174.700 -0.031 0.000 0.990 116 T CA -0.595 61.477 62.100 -0.047 0.000 0.960 116 T CB 1.176 70.034 68.868 -0.016 0.000 0.939 116 T HN 0.157 nan 8.240 nan 0.000 0.439 117 L N 5.190 126.388 121.223 -0.043 0.000 2.312 117 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 117 L C -0.990 175.845 176.870 -0.057 0.000 1.070 117 L CA -0.116 54.690 54.840 -0.057 0.000 0.805 117 L CB 0.869 42.916 42.059 -0.020 0.000 1.174 117 L HN 0.427 nan 8.230 nan 0.000 0.434 118 V N 5.530 125.405 119.914 -0.065 0.000 2.709 118 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 118 V C -0.692 175.387 176.094 -0.026 0.000 1.062 118 V CA -0.784 61.453 62.300 -0.106 0.000 0.901 118 V CB 1.952 33.618 31.823 -0.262 0.000 1.003 118 V HN 0.570 nan 8.190 nan 0.000 0.425 119 V N 4.561 124.464 119.914 -0.019 0.000 2.513 119 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 119 V C -0.482 175.571 176.094 -0.068 0.000 1.035 119 V CA -0.186 62.174 62.300 0.100 0.000 0.889 119 V CB 1.519 33.423 31.823 0.134 0.000 0.988 119 V HN 0.917 nan 8.190 nan 0.000 0.440 120 H N 3.371 122.508 119.070 0.112 0.000 2.615 120 H HA 0.321 4.877 4.556 -0.000 0.000 0.346 120 H C 0.616 176.078 175.328 0.223 0.000 1.200 120 H CA 0.001 56.133 56.048 0.139 0.000 1.264 120 H CB 2.072 31.924 29.762 0.149 0.000 1.699 120 H HN 0.848 nan 8.280 nan 0.000 0.567 121 E N 1.069 121.462 120.200 0.322 0.000 2.077 121 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 121 E C -0.299 176.455 176.600 0.256 0.000 0.989 121 E CA 1.229 57.790 56.400 0.269 0.000 0.800 121 E CB 0.373 30.180 29.700 0.179 0.000 0.746 121 E HN 0.418 nan 8.360 nan 0.000 0.452 122 K N -0.788 119.721 120.400 0.180 0.000 2.331 122 K HA 0.574 4.894 4.320 -0.000 0.000 0.238 122 K C -0.839 175.767 176.600 0.009 0.000 1.058 122 K CA -0.617 55.691 56.287 0.035 0.000 0.871 122 K CB 1.446 33.973 32.500 0.045 0.000 1.292 122 K HN 0.028 nan 8.250 nan 0.000 0.470 123 A N 1.149 123.945 122.820 -0.041 0.000 2.425 123 A HA 0.047 4.367 4.320 -0.000 0.000 0.249 123 A C -0.318 177.298 177.584 0.052 0.000 1.084 123 A CA 0.029 52.061 52.037 -0.009 0.000 0.781 123 A CB 0.051 19.036 19.000 -0.025 0.000 1.019 123 A HN 0.636 nan 8.150 nan 0.000 0.490 124 D N 1.095 121.553 120.400 0.097 0.000 2.312 124 D HA 0.151 4.791 4.640 -0.000 0.000 0.252 124 D C 0.251 176.635 176.300 0.140 0.000 1.150 124 D CA -0.195 53.908 54.000 0.171 0.000 0.870 124 D CB 1.075 42.051 40.800 0.292 0.000 1.153 124 D HN 0.535 nan 8.370 nan 0.000 0.457 125 D N 3.745 124.224 120.400 0.132 0.000 2.349 125 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 125 D C 1.192 177.555 176.300 0.105 0.000 1.029 125 D CA -0.082 53.973 54.000 0.093 0.000 0.879 125 D CB -0.526 40.312 40.800 0.064 0.000 0.906 125 D HN 0.554 nan 8.370 nan 0.000 0.528 126 L N -1.300 120.022 121.223 0.165 0.000 4.040 126 L HA -0.229 4.111 4.340 -0.000 0.000 0.410 126 L C 1.302 178.188 176.870 0.026 0.000 1.187 126 L CA 0.204 55.086 54.840 0.069 0.000 0.956 126 L CB -2.201 39.871 42.059 0.021 0.000 2.022 126 L HN 0.422 nan 8.230 nan 0.000 0.897 127 G N -0.971 107.938 108.800 0.181 0.000 2.148 127 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 127 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 127 G C 0.647 175.573 174.900 0.043 0.000 0.981 127 G CA 0.568 45.748 45.100 0.132 0.000 0.670 127 G HN 0.348 nan 8.290 nan 0.000 0.528 128 K N 0.306 120.729 120.400 0.039 0.000 2.399 128 K HA 0.292 4.612 4.320 -0.000 0.000 0.204 128 K C 2.015 178.626 176.600 0.019 0.000 1.023 128 K CA 0.499 56.797 56.287 0.017 0.000 1.127 128 K CB 0.595 33.101 32.500 0.011 0.000 0.856 128 K HN 0.375 nan 8.250 nan 0.000 0.514 129 G N 0.881 109.696 108.800 0.026 0.000 2.744 129 G HA2 0.037 3.997 3.960 -0.000 0.000 0.211 129 G HA3 0.037 3.997 3.960 -0.000 0.000 0.211 129 G C 0.937 175.843 174.900 0.011 0.000 1.143 129 G CA 0.375 45.486 45.100 0.019 0.000 0.788 129 G HN 0.361 nan 8.290 nan 0.000 0.534 130 G N -0.037 108.768 108.800 0.008 0.000 2.246 130 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.273 130 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.273 130 G C -0.072 174.829 174.900 0.002 0.000 1.055 130 G CA 0.485 45.588 45.100 0.004 0.000 0.851 130 G HN 1.183 nan 8.290 nan 0.000 0.500 131 N N -2.236 116.465 118.700 0.001 0.000 2.610 131 N HA 0.491 5.231 4.740 -0.000 0.000 0.264 131 N C 0.508 176.014 175.510 -0.005 0.000 1.348 131 N CA -0.301 52.748 53.050 -0.002 0.000 0.819 131 N CB 0.691 39.177 38.487 -0.002 0.000 1.521 131 N HN 0.011 nan 8.380 nan 0.000 0.497 132 E N -0.370 119.825 120.200 -0.007 0.000 2.097 132 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 132 E C 0.684 177.272 176.600 -0.020 0.000 1.000 132 E CA 1.464 57.858 56.400 -0.011 0.000 0.804 132 E CB 0.080 29.773 29.700 -0.010 0.000 0.740 132 E HN 0.573 nan 8.360 nan 0.000 0.454 133 E N 0.123 120.308 120.200 -0.025 0.000 2.077 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 133 E C 2.128 178.691 176.600 -0.062 0.000 0.989 133 E CA 0.892 57.265 56.400 -0.045 0.000 0.800 133 E CB -0.381 29.297 29.700 -0.036 0.000 0.746 133 E HN 0.139 nan 8.360 nan 0.000 0.452 134 S N 0.549 116.230 115.700 -0.032 0.000 2.374 134 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 134 S C 2.117 176.719 174.600 0.002 0.000 1.037 134 S CA 2.246 60.438 58.200 -0.012 0.000 1.024 134 S CB -0.354 62.856 63.200 0.018 0.000 0.861 134 S HN 0.486 nan 8.310 nan 0.000 0.456 135 T N -2.111 112.442 114.554 -0.002 0.000 3.118 135 T HA 0.210 4.560 4.350 -0.000 0.000 0.260 135 T C 1.419 176.127 174.700 0.013 0.000 1.139 135 T CA 0.585 62.693 62.100 0.013 0.000 1.085 135 T CB -0.040 68.829 68.868 0.000 0.000 0.934 135 T HN 0.409 nan 8.240 nan 0.000 0.518 136 K N 0.821 121.190 120.400 -0.051 0.000 2.266 136 K HA 0.138 4.458 4.320 -0.000 0.000 0.209 136 K C 2.402 178.818 176.600 -0.307 0.000 1.065 136 K CA 1.145 57.380 56.287 -0.086 0.000 0.946 136 K CB 0.335 32.770 32.500 -0.109 0.000 1.069 136 K HN 0.428 nan 8.250 nan 0.000 0.472 137 T N -3.784 110.508 114.554 -0.437 0.000 2.959 137 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 137 T C 1.314 175.579 174.700 -0.726 0.000 1.003 137 T CA 0.418 62.121 62.100 -0.661 0.000 0.950 137 T CB 1.061 69.731 68.868 -0.330 0.000 1.090 137 T HN 0.320 nan 8.240 nan 0.000 0.503 138 G N 2.600 111.080 108.800 -0.534 0.000 2.159 138 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 138 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 138 G C 0.340 175.215 174.900 -0.042 0.000 0.977 138 G CA 0.028 45.019 45.100 -0.183 0.000 0.652 138 G HN 0.622 nan 8.290 nan 0.000 0.531 139 N N -1.934 116.721 118.700 -0.075 0.000 2.735 139 N HA -0.251 4.489 4.740 -0.000 0.000 0.248 139 N C 1.213 176.727 175.510 0.007 0.000 1.083 139 N CA 1.436 54.473 53.050 -0.021 0.000 0.703 139 N CB -1.369 37.118 38.487 -0.000 0.000 1.005 139 N HN 1.614 nan 8.380 nan 0.000 0.550 140 A N -0.285 122.526 122.820 -0.015 0.000 2.278 140 A HA 0.494 4.814 4.320 -0.000 0.000 0.212 140 A C 1.534 179.182 177.584 0.107 0.000 1.213 140 A CA 1.287 53.330 52.037 0.011 0.000 0.840 140 A CB -0.114 18.839 19.000 -0.078 0.000 0.866 140 A HN 1.139 nan 8.150 nan 0.000 0.489 141 G N -0.068 108.801 108.800 0.115 0.000 2.598 141 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.244 141 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.244 141 G C 0.394 175.474 174.900 0.300 0.000 1.302 141 G CA 0.200 45.403 45.100 0.171 0.000 0.903 141 G HN 1.771 nan 8.290 nan 0.000 0.575 142 S N -0.245 115.585 115.700 0.216 0.000 2.584 142 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 142 S C 0.537 175.215 174.600 0.131 0.000 1.346 142 S CA 0.478 58.779 58.200 0.168 0.000 1.018 142 S CB 0.796 64.049 63.200 0.089 0.000 0.899 142 S HN 0.815 nan 8.310 nan 0.000 0.542 143 R N 1.863 122.350 120.500 -0.022 0.000 2.220 143 R HA 0.311 4.651 4.340 -0.000 0.000 0.340 143 R C 0.589 176.805 176.300 -0.139 0.000 1.076 143 R CA -0.297 55.653 56.100 -0.250 0.000 0.920 143 R CB 0.237 30.383 30.300 -0.255 0.000 1.062 143 R HN 0.649 nan 8.270 nan 0.000 0.469 144 L N 1.380 122.527 121.223 -0.127 0.000 2.209 144 L HA 0.170 4.510 4.340 -0.000 0.000 0.207 144 L C 0.856 177.680 176.870 -0.077 0.000 1.094 144 L CA 0.592 55.390 54.840 -0.070 0.000 0.790 144 L CB -0.018 42.011 42.059 -0.050 0.000 0.932 144 L HN 0.626 nan 8.230 nan 0.000 0.447 145 A N -0.943 121.819 122.820 -0.097 0.000 2.604 145 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 145 A C -1.115 176.420 177.584 -0.081 0.000 1.067 145 A CA -0.568 51.425 52.037 -0.073 0.000 0.683 145 A CB 1.251 20.220 19.000 -0.052 0.000 1.281 145 A HN 0.240 nan 8.150 nan 0.000 0.407 146 c N -0.850 117.712 118.600 -0.063 0.000 3.321 146 c HA 1.059 5.629 4.570 -0.000 0.000 0.329 146 c C 0.083 174.152 174.090 -0.035 0.000 1.394 146 c CA -0.077 56.215 56.329 -0.060 0.000 1.291 146 c CB 1.225 43.675 42.510 -0.099 0.000 1.606 146 c HN 2.459 nan 8.230 nan 0.000 0.463 147 G N -0.134 108.650 108.800 -0.027 0.000 2.673 147 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 147 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 147 G C -1.621 173.265 174.900 -0.024 0.000 1.450 147 G CA -0.503 44.586 45.100 -0.018 0.000 0.837 147 G HN 1.258 nan 8.290 nan 0.000 0.505 148 V N 1.415 121.313 119.914 -0.027 0.000 2.583 148 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 148 V C 0.569 176.632 176.094 -0.052 0.000 1.051 148 V CA -0.287 61.988 62.300 -0.042 0.000 1.010 148 V CB 1.217 33.018 31.823 -0.036 0.000 0.988 148 V HN 0.531 nan 8.190 nan 0.000 0.478 149 I N 4.334 124.846 120.570 -0.096 0.000 2.396 149 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 149 I C 0.942 176.984 176.117 -0.126 0.000 1.056 149 I CA 0.474 61.691 61.300 -0.138 0.000 1.365 149 I CB 0.760 38.582 38.000 -0.297 0.000 1.407 149 I HN 0.743 nan 8.210 nan 0.000 0.509 150 G N 6.501 115.253 108.800 -0.080 0.000 2.473 150 G HA2 0.660 4.620 3.960 -0.000 0.000 0.321 150 G HA3 0.660 4.620 3.960 -0.000 0.000 0.321 150 G C -0.465 174.405 174.900 -0.050 0.000 1.200 150 G CA -0.816 44.248 45.100 -0.060 0.000 0.963 150 G HN 0.480 nan 8.290 nan 0.000 0.483 151 I N 1.254 121.800 120.570 -0.040 0.000 2.598 151 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 151 I C 0.917 177.031 176.117 -0.004 0.000 1.140 151 I CA 0.170 61.456 61.300 -0.023 0.000 1.420 151 I CB 0.991 38.979 38.000 -0.019 0.000 1.387 151 I HN 0.492 nan 8.210 nan 0.000 0.553 152 A N 6.414 129.241 122.820 0.011 0.000 2.322 152 A HA 0.491 4.811 4.320 -0.000 0.000 0.327 152 A C -0.329 177.273 177.584 0.030 0.000 1.134 152 A CA -0.582 51.468 52.037 0.022 0.000 0.831 152 A CB 1.392 20.410 19.000 0.030 0.000 1.288 152 A HN 0.727 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481