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 1cq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFSSSSSCTE EENKHHMGID VIIKVTKQDQ TPTNDKIcQS VTEVTESEDE DATA SEQUENCE SEEVVKGDPT TYYTVVGGGL TMDFGFTKcP KISSISEYSD GNTVNARLSS DATA SEQUENCE VSPGQGKDSP AITREEALSM IKDcEMSINI KCSEEEKDSN IKTHPVLGSN DATA SEQUENCE ISHKKVSYED IIGSTIVDTK CVKNLEISVR IGDMCKESSE LEVKDGFKYV DATA SEQUENCE DGSASEDAAD DTSLINSAKL IAcV 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 0.000 174.481 174.600 -0.198 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.242 63.200 0.069 0.000 0.593 2 F N 1.861 121.812 119.950 0.002 0.000 2.835 2 F HA 0.371 4.898 4.527 -0.000 0.000 0.341 2 F C 1.151 176.962 175.800 0.018 0.000 0.940 2 F CA 0.450 58.456 58.000 0.010 0.000 1.125 2 F CB 0.225 39.229 39.000 0.007 0.000 0.974 2 F HN 0.286 nan 8.300 nan 0.000 0.601 3 S N 0.743 116.550 115.700 0.179 0.000 2.558 3 S HA -0.015 4.455 4.470 -0.000 0.000 0.287 3 S C 1.527 176.178 174.600 0.084 0.000 1.321 3 S CA 0.134 58.402 58.200 0.114 0.000 1.048 3 S CB 1.111 64.355 63.200 0.073 0.000 0.844 3 S HN 0.372 nan 8.310 nan 0.000 0.512 4 S N 1.805 117.567 115.700 0.104 0.000 2.399 4 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 4 S C 1.924 176.538 174.600 0.023 0.000 1.022 4 S CA 1.111 59.392 58.200 0.136 0.000 0.983 4 S CB -1.359 61.961 63.200 0.200 0.000 0.803 4 S HN 1.187 nan 8.310 nan 0.000 0.480 5 S N 0.884 116.595 115.700 0.017 0.000 2.447 5 S HA 0.075 4.545 4.470 -0.000 0.000 0.233 5 S C 1.725 176.303 174.600 -0.037 0.000 1.006 5 S CA 0.932 59.123 58.200 -0.014 0.000 0.957 5 S CB -0.520 62.678 63.200 -0.003 0.000 0.773 5 S HN 0.507 nan 8.310 nan 0.000 0.507 6 S N -0.042 115.639 115.700 -0.031 0.000 2.505 6 S HA 0.427 4.897 4.470 -0.000 0.000 0.216 6 S C 0.377 174.929 174.600 -0.080 0.000 1.018 6 S CA -0.129 58.045 58.200 -0.044 0.000 0.911 6 S CB 0.501 63.691 63.200 -0.017 0.000 0.818 6 S HN 0.498 nan 8.310 nan 0.000 0.497 7 S N -0.216 115.422 115.700 -0.104 0.000 2.547 7 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 7 S C -1.043 173.443 174.600 -0.189 0.000 1.150 7 S CA -0.682 57.429 58.200 -0.149 0.000 0.850 7 S CB 0.783 63.879 63.200 -0.173 0.000 1.118 7 S HN 0.305 nan 8.310 nan 0.000 0.461 8 C N 2.705 121.876 119.300 -0.214 0.000 2.637 8 C HA 0.518 4.978 4.460 -0.000 0.000 0.418 8 C C 1.409 176.420 174.990 0.035 0.000 1.319 8 C CA -0.288 58.602 59.018 -0.213 0.000 1.949 8 C CB -0.130 27.527 27.740 -0.137 0.000 2.639 8 C HN 0.856 nan 8.230 nan 0.000 0.594 9 T N 1.390 116.157 114.554 0.356 0.000 2.900 9 T HA 0.056 4.406 4.350 -0.000 0.000 0.307 9 T C 0.917 175.634 174.700 0.028 0.000 1.065 9 T CA 0.226 62.408 62.100 0.137 0.000 1.105 9 T CB 0.379 69.303 68.868 0.092 0.000 0.979 9 T HN 0.818 nan 8.240 nan 0.000 0.544 10 E N 1.405 121.600 120.200 -0.009 0.000 2.481 10 E HA 0.117 4.467 4.350 -0.000 0.000 0.198 10 E C 0.245 176.838 176.600 -0.012 0.000 1.027 10 E CA -0.151 56.237 56.400 -0.020 0.000 0.900 10 E CB 0.415 30.099 29.700 -0.027 0.000 0.993 10 E HN 0.670 nan 8.360 nan 0.000 0.482 11 E N 2.810 123.004 120.200 -0.010 0.000 2.417 11 E HA -0.037 4.312 4.350 -0.000 0.000 0.261 11 E C -0.151 176.404 176.600 -0.075 0.000 1.000 11 E CA -0.134 56.251 56.400 -0.025 0.000 0.919 11 E CB 0.486 30.171 29.700 -0.025 0.000 0.955 11 E HN 0.181 nan 8.360 nan 0.000 0.455 12 E N 3.362 123.527 120.200 -0.057 0.000 2.390 12 E HA -0.031 4.319 4.350 -0.000 0.000 0.261 12 E C 0.070 176.609 176.600 -0.101 0.000 1.076 12 E CA -0.334 56.022 56.400 -0.073 0.000 0.905 12 E CB 0.427 30.108 29.700 -0.032 0.000 0.984 12 E HN 0.613 nan 8.360 nan 0.000 0.427 13 N N 0.393 119.019 118.700 -0.123 0.000 2.708 13 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 13 N C -1.491 173.904 175.510 -0.192 0.000 1.123 13 N CA 1.077 54.078 53.050 -0.082 0.000 0.739 13 N CB -0.334 38.152 38.487 -0.001 0.000 1.113 13 N HN 0.471 nan 8.380 nan 0.000 0.561 14 K N 0.696 120.839 120.400 -0.429 0.000 2.345 14 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 14 K C -0.959 175.242 176.600 -0.665 0.000 0.934 14 K CA -0.468 55.594 56.287 -0.375 0.000 0.801 14 K CB 1.425 33.786 32.500 -0.231 0.000 1.137 14 K HN 0.256 nan 8.250 nan 0.000 0.424 15 H N 1.477 120.472 119.070 -0.126 0.000 2.679 15 H HA 0.223 4.779 4.556 -0.000 0.000 0.360 15 H C -0.365 174.869 175.328 -0.157 0.000 1.105 15 H CA -0.631 55.359 56.048 -0.098 0.000 1.196 15 H CB 1.670 31.410 29.762 -0.037 0.000 1.636 15 H HN 0.475 nan 8.280 nan 0.000 0.531 16 H N 3.508 122.626 119.070 0.080 0.000 3.045 16 H HA 0.081 4.637 4.556 -0.000 0.000 0.254 16 H C 0.417 175.767 175.328 0.036 0.000 1.747 16 H CA -0.267 55.803 56.048 0.037 0.000 1.444 16 H CB 0.063 29.831 29.762 0.009 0.000 1.778 16 H HN 0.317 nan 8.280 nan 0.000 0.544 17 M N 1.359 121.016 119.600 0.095 0.000 2.245 17 M HA 0.215 4.695 4.480 -0.000 0.000 0.344 17 M C 1.087 177.407 176.300 0.033 0.000 1.170 17 M CA 0.053 55.384 55.300 0.052 0.000 1.135 17 M CB 0.966 33.579 32.600 0.022 0.000 1.574 17 M HN 0.534 nan 8.290 nan 0.000 0.452 18 G N 2.372 111.178 108.800 0.010 0.000 2.695 18 G HA2 0.764 4.724 3.960 -0.000 0.000 0.290 18 G HA3 0.764 4.724 3.960 -0.000 0.000 0.290 18 G C -1.843 173.041 174.900 -0.026 0.000 1.410 18 G CA -0.635 44.458 45.100 -0.012 0.000 0.844 18 G HN 0.697 nan 8.290 nan 0.000 0.478 19 I N -0.023 120.522 120.570 -0.042 0.000 2.646 19 I HA 0.588 4.758 4.170 -0.000 0.000 0.299 19 I C -1.622 174.475 176.117 -0.033 0.000 1.036 19 I CA -0.944 60.340 61.300 -0.027 0.000 1.074 19 I CB 2.307 40.304 38.000 -0.005 0.000 1.258 19 I HN 0.397 nan 8.210 nan 0.000 0.430 20 D N 6.353 126.760 120.400 0.012 0.000 2.736 20 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 20 D C -1.674 174.744 176.300 0.196 0.000 1.304 20 D CA -0.172 53.875 54.000 0.079 0.000 0.934 20 D CB 2.377 43.243 40.800 0.110 0.000 1.382 20 D HN 0.208 nan 8.370 nan 0.000 0.571 21 V N 5.293 125.288 119.914 0.134 0.000 2.417 21 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 21 V C 0.407 176.526 176.094 0.043 0.000 1.024 21 V CA -0.623 61.763 62.300 0.143 0.000 0.861 21 V CB 1.676 33.591 31.823 0.154 0.000 0.985 21 V HN 0.454 nan 8.190 nan 0.000 0.436 22 I N 5.746 126.310 120.570 -0.010 0.000 2.404 22 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 22 I C -0.898 175.190 176.117 -0.048 0.000 0.992 22 I CA -0.527 60.706 61.300 -0.112 0.000 1.149 22 I CB 1.829 39.636 38.000 -0.323 0.000 1.315 22 I HN 0.335 nan 8.210 nan 0.000 0.446 23 I N 6.091 126.646 120.570 -0.025 0.000 2.498 23 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 23 I C -0.402 175.682 176.117 -0.055 0.000 1.032 23 I CA -0.699 60.599 61.300 -0.004 0.000 1.073 23 I CB 1.788 39.858 38.000 0.116 0.000 1.251 23 I HN 0.562 nan 8.210 nan 0.000 0.426 24 K N 5.797 126.154 120.400 -0.072 0.000 2.545 24 K HA 0.643 4.962 4.320 -0.000 0.000 0.252 24 K C -1.831 174.735 176.600 -0.057 0.000 0.948 24 K CA -0.388 55.848 56.287 -0.084 0.000 0.827 24 K CB 1.929 34.383 32.500 -0.078 0.000 1.128 24 K HN 0.403 nan 8.250 nan 0.000 0.429 25 V N 3.331 123.212 119.914 -0.054 0.000 2.417 25 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 25 V C -0.368 175.715 176.094 -0.018 0.000 1.024 25 V CA -0.643 61.643 62.300 -0.022 0.000 0.861 25 V CB 1.845 33.656 31.823 -0.020 0.000 0.985 25 V HN 0.786 nan 8.190 nan 0.000 0.436 26 T N 5.647 120.206 114.554 0.008 0.000 2.756 26 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 26 T C -0.003 174.710 174.700 0.021 0.000 0.985 26 T CA -0.577 61.528 62.100 0.008 0.000 0.955 26 T CB 0.625 69.500 68.868 0.011 0.000 0.930 26 T HN 0.537 nan 8.240 nan 0.000 0.451 27 K N 2.563 122.970 120.400 0.012 0.000 2.168 27 K HA 0.246 4.566 4.320 -0.000 0.000 0.258 27 K C 0.712 177.323 176.600 0.020 0.000 1.010 27 K CA -0.896 55.401 56.287 0.017 0.000 0.929 27 K CB 0.532 33.038 32.500 0.009 0.000 0.998 27 K HN 0.461 nan 8.250 nan 0.000 0.479 28 Q N 1.593 121.407 119.800 0.023 0.000 2.454 28 Q HA -0.064 4.275 4.340 -0.000 0.000 0.247 28 Q C 0.503 176.511 176.000 0.014 0.000 1.028 28 Q CA 0.321 56.137 55.803 0.021 0.000 0.910 28 Q CB 0.510 29.262 28.738 0.024 0.000 1.276 28 Q HN 0.557 nan 8.270 nan 0.000 0.489 29 D N 1.084 121.490 120.400 0.011 0.000 2.106 29 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 29 D C 0.915 177.220 176.300 0.008 0.000 0.997 29 D CA 1.647 55.652 54.000 0.008 0.000 0.834 29 D CB 0.153 40.957 40.800 0.006 0.000 0.956 29 D HN 0.497 nan 8.370 nan 0.000 0.448 30 Q N 0.058 119.863 119.800 0.009 0.000 2.253 30 Q HA 0.095 4.435 4.340 -0.000 0.000 0.210 30 Q C -0.304 175.701 176.000 0.009 0.000 0.907 30 Q CA 0.071 55.879 55.803 0.008 0.000 0.948 30 Q CB 0.251 28.993 28.738 0.007 0.000 1.033 30 Q HN 0.094 nan 8.270 nan 0.000 0.471 31 T N 2.965 117.525 114.554 0.010 0.000 2.851 31 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 31 T C -2.176 172.530 174.700 0.009 0.000 0.977 31 T CA -1.212 60.894 62.100 0.009 0.000 1.126 31 T CB 0.705 69.579 68.868 0.010 0.000 0.916 31 T HN 0.068 nan 8.240 nan 0.000 0.529 32 P HA 0.132 nan 4.420 nan 0.000 0.266 32 P C -0.052 177.254 177.300 0.009 0.000 1.195 32 P CA -0.249 62.856 63.100 0.008 0.000 0.768 32 P CB 0.135 31.839 31.700 0.008 0.000 0.838 33 T N 3.519 118.079 114.554 0.009 0.000 2.908 33 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 33 T C 0.330 175.037 174.700 0.011 0.000 1.019 33 T CA 0.614 62.720 62.100 0.010 0.000 1.152 33 T CB -0.476 68.398 68.868 0.011 0.000 0.966 33 T HN 0.433 nan 8.240 nan 0.000 0.540 34 N N 2.364 121.072 118.700 0.012 0.000 2.812 34 N HA 0.084 4.824 4.740 -0.000 0.000 0.262 34 N C -1.077 174.442 175.510 0.015 0.000 1.241 34 N CA -0.580 52.478 53.050 0.014 0.000 0.854 34 N CB 1.275 39.769 38.487 0.013 0.000 1.506 34 N HN 0.630 nan 8.380 nan 0.000 0.576 35 D N 1.429 121.841 120.400 0.019 0.000 2.462 35 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 35 D C -0.468 175.850 176.300 0.029 0.000 1.173 35 D CA 0.009 54.024 54.000 0.025 0.000 0.831 35 D CB 0.092 40.910 40.800 0.030 0.000 1.001 35 D HN 0.292 nan 8.370 nan 0.000 0.499 36 K N 1.344 121.759 120.400 0.025 0.000 2.171 36 K HA 0.260 4.580 4.320 -0.000 0.000 0.274 36 K C 0.105 176.724 176.600 0.031 0.000 1.110 36 K CA -0.524 55.780 56.287 0.028 0.000 0.952 36 K CB 0.335 32.850 32.500 0.024 0.000 1.309 36 K HN 0.221 nan 8.250 nan 0.000 0.414 37 I N -2.098 118.494 120.570 0.037 0.000 3.110 37 I HA 0.182 4.352 4.170 -0.000 0.000 0.314 37 I C 0.559 176.703 176.117 0.044 0.000 1.020 37 I CA -0.992 60.331 61.300 0.040 0.000 1.169 37 I CB 0.460 38.487 38.000 0.045 0.000 1.437 37 I HN 0.582 nan 8.210 nan 0.000 0.595 38 c N 1.045 119.674 118.600 0.049 0.000 4.235 38 c HA -0.154 4.416 4.570 -0.000 0.000 0.301 38 c C 1.843 175.962 174.090 0.049 0.000 1.409 38 c CA 1.019 57.379 56.329 0.051 0.000 2.024 38 c CB -3.310 39.230 42.510 0.049 0.000 1.286 38 c HN 0.940 nan 8.230 nan 0.000 0.746 39 Q N 0.585 120.413 119.800 0.048 0.000 2.172 39 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 39 Q C 1.098 177.127 176.000 0.047 0.000 0.964 39 Q CA 1.574 57.403 55.803 0.043 0.000 0.855 39 Q CB 0.141 28.902 28.738 0.038 0.000 0.918 39 Q HN 1.010 nan 8.270 nan 0.000 0.444 40 S N -1.813 113.921 115.700 0.058 0.000 2.558 40 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 40 S C -1.213 173.439 174.600 0.087 0.000 1.143 40 S CA -1.099 57.140 58.200 0.064 0.000 0.865 40 S CB 1.663 64.897 63.200 0.057 0.000 1.102 40 S HN -0.103 nan 8.310 nan 0.000 0.454 41 V N 2.028 121.999 119.914 0.094 0.000 2.525 41 V HA 0.697 4.817 4.120 -0.000 0.000 0.299 41 V C -0.591 175.584 176.094 0.134 0.000 1.034 41 V CA -0.326 62.054 62.300 0.133 0.000 0.863 41 V CB 1.906 33.804 31.823 0.125 0.000 0.999 41 V HN 1.055 nan 8.190 nan 0.000 0.423 42 T N 4.324 118.971 114.554 0.156 0.000 2.809 42 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 42 T C -0.599 174.163 174.700 0.104 0.000 0.992 42 T CA -0.444 61.723 62.100 0.111 0.000 0.957 42 T CB 1.644 70.560 68.868 0.080 0.000 0.942 42 T HN 0.789 nan 8.240 nan 0.000 0.439 43 E N 2.773 122.993 120.200 0.034 0.000 2.183 43 E HA 0.632 4.982 4.350 -0.000 0.000 0.271 43 E C -1.527 175.017 176.600 -0.094 0.000 0.919 43 E CA -0.767 55.549 56.400 -0.140 0.000 0.781 43 E CB 1.135 30.765 29.700 -0.116 0.000 1.140 43 E HN 0.359 nan 8.360 nan 0.000 0.402 44 V N 3.283 123.134 119.914 -0.104 0.000 2.711 44 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 44 V C -0.679 175.447 176.094 0.052 0.000 1.097 44 V CA -0.810 61.487 62.300 -0.005 0.000 0.906 44 V CB 2.139 33.976 31.823 0.023 0.000 1.015 44 V HN 0.752 nan 8.190 nan 0.000 0.427 45 T N 3.276 117.853 114.554 0.038 0.000 2.792 45 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 45 T C -0.257 174.492 174.700 0.083 0.000 0.990 45 T CA -0.525 61.611 62.100 0.060 0.000 0.960 45 T CB 1.409 70.283 68.868 0.010 0.000 0.939 45 T HN 0.732 nan 8.240 nan 0.000 0.439 46 E N 1.341 121.619 120.200 0.130 0.000 2.452 46 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 46 E C 0.611 177.245 176.600 0.056 0.000 0.987 46 E CA 0.160 56.623 56.400 0.104 0.000 0.926 46 E CB 0.303 30.084 29.700 0.135 0.000 0.934 46 E HN 0.740 nan 8.360 nan 0.000 0.452 47 S N 0.763 116.487 115.700 0.040 0.000 2.765 47 S HA -0.245 4.225 4.470 -0.000 0.000 0.266 47 S C 1.249 175.861 174.600 0.020 0.000 1.302 47 S CA 1.430 59.646 58.200 0.026 0.000 1.274 47 S CB -1.064 62.152 63.200 0.026 0.000 1.559 47 S HN 0.787 nan 8.310 nan 0.000 0.658 48 E N 0.714 120.926 120.200 0.021 0.000 2.047 48 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 48 E C 0.188 176.795 176.600 0.011 0.000 0.987 48 E CA 0.799 57.208 56.400 0.015 0.000 0.799 48 E CB -0.336 29.372 29.700 0.013 0.000 0.752 48 E HN 0.533 nan 8.360 nan 0.000 0.449 49 D N 1.435 121.841 120.400 0.010 0.000 2.472 49 D HA -0.070 4.570 4.640 -0.000 0.000 0.237 49 D C 0.779 177.082 176.300 0.006 0.000 1.141 49 D CA 0.355 54.358 54.000 0.006 0.000 0.875 49 D CB 1.253 42.055 40.800 0.003 0.000 1.192 49 D HN 0.297 nan 8.370 nan 0.000 0.450 50 E N 1.118 121.320 120.200 0.005 0.000 2.118 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 50 E C 1.454 178.056 176.600 0.004 0.000 0.992 50 E CA 1.108 57.511 56.400 0.005 0.000 0.804 50 E CB 0.159 29.861 29.700 0.003 0.000 0.741 50 E HN 0.247 nan 8.360 nan 0.000 0.458 51 S N -0.518 115.184 115.700 0.003 0.000 2.528 51 S HA -0.022 4.448 4.470 -0.000 0.000 0.219 51 S C 0.331 174.933 174.600 0.004 0.000 0.985 51 S CA -0.194 58.007 58.200 0.003 0.000 0.914 51 S CB 0.025 63.225 63.200 0.001 0.000 0.776 51 S HN 0.307 nan 8.310 nan 0.000 0.526 52 E N 1.687 121.890 120.200 0.005 0.000 2.194 52 E HA 0.217 4.567 4.350 -0.000 0.000 0.284 52 E C -0.808 175.799 176.600 0.011 0.000 1.035 52 E CA -0.279 56.125 56.400 0.007 0.000 0.836 52 E CB 0.671 30.376 29.700 0.008 0.000 1.070 52 E HN 0.133 nan 8.360 nan 0.000 0.401 53 E N 3.719 123.925 120.200 0.011 0.000 2.185 53 E HA 0.223 4.573 4.350 -0.000 0.000 0.261 53 E C -1.655 174.955 176.600 0.015 0.000 0.879 53 E CA -0.803 55.604 56.400 0.012 0.000 0.756 53 E CB 1.558 31.263 29.700 0.009 0.000 1.152 53 E HN 0.265 nan 8.360 nan 0.000 0.416 54 V N 6.370 126.296 119.914 0.019 0.000 2.405 54 V HA 0.063 4.183 4.120 -0.000 0.000 0.264 54 V C 0.929 177.034 176.094 0.017 0.000 1.048 54 V CA -0.088 62.225 62.300 0.022 0.000 0.966 54 V CB 0.937 32.777 31.823 0.028 0.000 1.015 54 V HN 0.784 nan 8.190 nan 0.000 0.477 55 V N 4.241 124.164 119.914 0.015 0.000 2.500 55 V HA 0.113 4.233 4.120 -0.000 0.000 0.243 55 V C 0.936 177.037 176.094 0.012 0.000 1.039 55 V CA 1.205 63.513 62.300 0.012 0.000 1.053 55 V CB -0.076 31.753 31.823 0.010 0.000 0.695 55 V HN 0.736 nan 8.190 nan 0.000 0.463 56 K N -0.892 119.516 120.400 0.014 0.000 2.422 56 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 56 K C -0.186 176.424 176.600 0.016 0.000 0.933 56 K CA 0.355 56.649 56.287 0.013 0.000 0.798 56 K CB 1.994 34.500 32.500 0.011 0.000 1.238 56 K HN 0.380 nan 8.250 nan 0.000 0.428 57 G N 2.245 111.054 108.800 0.015 0.000 2.712 57 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.683 57 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.683 57 G C -1.401 173.510 174.900 0.018 0.000 1.320 57 G CA -0.848 44.262 45.100 0.017 0.000 0.847 57 G HN 0.617 nan 8.290 nan 0.000 0.553 58 D N 1.320 121.730 120.400 0.018 0.000 2.181 58 D HA 0.500 5.140 4.640 -0.000 0.000 0.248 58 D C -1.963 174.350 176.300 0.022 0.000 1.020 58 D CA -0.847 53.163 54.000 0.018 0.000 0.891 58 D CB 1.870 42.678 40.800 0.014 0.000 1.187 58 D HN 0.347 nan 8.370 nan 0.000 0.443 59 P HA 0.036 nan 4.420 nan 0.000 0.267 59 P C -0.460 176.846 177.300 0.010 0.000 1.209 59 P CA -0.003 63.114 63.100 0.030 0.000 0.763 59 P CB 0.500 32.217 31.700 0.028 0.000 0.816 60 T N 2.681 117.234 114.554 -0.002 0.000 2.837 60 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 60 T C 0.194 174.780 174.700 -0.191 0.000 0.984 60 T CA -0.084 61.925 62.100 -0.151 0.000 1.049 60 T CB 0.607 69.274 68.868 -0.335 0.000 0.947 60 T HN 0.263 nan 8.240 nan 0.000 0.472 61 T N 3.626 118.059 114.554 -0.202 0.000 2.758 61 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 61 T C -0.939 173.602 174.700 -0.264 0.000 0.981 61 T CA -0.368 61.641 62.100 -0.153 0.000 0.965 61 T CB 0.129 68.954 68.868 -0.071 0.000 0.927 61 T HN 0.376 nan 8.240 nan 0.000 0.448 62 Y N 1.872 122.100 120.300 -0.121 0.000 2.360 62 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 62 Y C -0.450 175.327 175.900 -0.204 0.000 1.039 62 Y CA -1.140 56.941 58.100 -0.032 0.000 1.109 62 Y CB 1.097 39.558 38.460 0.001 0.000 1.201 62 Y HN 0.575 nan 8.280 nan 0.000 0.458 63 Y N 0.669 121.214 120.300 0.408 0.000 2.331 63 Y HA 0.439 4.989 4.550 -0.000 0.000 0.334 63 Y C -0.206 175.919 175.900 0.376 0.000 0.960 63 Y CA -1.017 57.288 58.100 0.342 0.000 1.130 63 Y CB 2.049 40.694 38.460 0.308 0.000 1.164 63 Y HN 0.457 nan 8.280 nan 0.000 0.458 64 T N 3.998 118.774 114.554 0.370 0.000 2.770 64 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 64 T C -0.618 174.237 174.700 0.259 0.000 0.997 64 T CA -0.569 61.691 62.100 0.267 0.000 0.949 64 T CB 0.419 69.377 68.868 0.149 0.000 0.941 64 T HN 0.288 nan 8.240 nan 0.000 0.457 65 V N 4.994 125.079 119.914 0.286 0.000 2.293 65 V HA 0.306 4.425 4.120 -0.000 0.000 0.275 65 V C 0.140 176.322 176.094 0.148 0.000 1.021 65 V CA -0.773 61.663 62.300 0.228 0.000 0.815 65 V CB 1.151 33.150 31.823 0.293 0.000 1.025 65 V HN 0.671 nan 8.190 nan 0.000 0.448 66 V N 4.243 124.221 119.914 0.105 0.000 2.432 66 V HA 0.927 5.047 4.120 -0.000 0.000 0.275 66 V C 0.723 176.854 176.094 0.061 0.000 1.043 66 V CA 0.247 62.590 62.300 0.071 0.000 0.925 66 V CB 1.095 32.951 31.823 0.056 0.000 0.985 66 V HN 1.043 nan 8.190 nan 0.000 0.466 67 G N 2.319 111.148 108.800 0.048 0.000 2.429 67 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 67 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 67 G C 0.211 175.126 174.900 0.026 0.000 1.598 67 G CA 0.216 45.339 45.100 0.039 0.000 0.863 67 G HN 1.446 nan 8.290 nan 0.000 0.614 68 G N -0.739 108.073 108.800 0.021 0.000 2.283 68 G HA2 0.303 4.263 3.960 -0.000 0.000 0.280 68 G HA3 0.303 4.263 3.960 -0.000 0.000 0.280 68 G C 1.853 176.758 174.900 0.009 0.000 1.029 68 G CA 1.539 46.646 45.100 0.012 0.000 0.840 68 G HN 2.876 nan 8.290 nan 0.000 0.505 69 G N -2.329 106.478 108.800 0.013 0.000 2.143 69 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.249 69 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.249 69 G C 0.203 175.108 174.900 0.008 0.000 0.981 69 G CA 0.725 45.831 45.100 0.010 0.000 0.665 69 G HN 1.504 nan 8.290 nan 0.000 0.528 70 L N -0.490 120.739 121.223 0.010 0.000 2.393 70 L HA 0.745 5.085 4.340 -0.000 0.000 0.260 70 L C -0.340 176.539 176.870 0.015 0.000 1.002 70 L CA -0.986 53.857 54.840 0.006 0.000 0.818 70 L CB 2.551 44.611 42.059 0.000 0.000 1.369 70 L HN 0.023 nan 8.230 nan 0.000 0.412 71 T N 2.648 117.205 114.554 0.005 0.000 2.833 71 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 71 T C -0.350 174.341 174.700 -0.014 0.000 1.015 71 T CA -0.409 61.700 62.100 0.015 0.000 0.963 71 T CB 0.790 69.664 68.868 0.011 0.000 0.955 71 T HN 0.356 nan 8.240 nan 0.000 0.449 72 M N 3.171 122.774 119.600 0.005 0.000 2.088 72 M HA 0.378 4.858 4.480 -0.000 0.000 0.346 72 M C -0.498 175.709 176.300 -0.154 0.000 1.111 72 M CA -0.564 54.656 55.300 -0.134 0.000 1.017 72 M CB 1.065 33.615 32.600 -0.084 0.000 1.568 72 M HN 0.367 nan 8.290 nan 0.000 0.445 73 D N 3.901 124.140 120.400 -0.269 0.000 2.349 73 D HA 0.460 5.100 4.640 -0.000 0.000 0.232 73 D C -1.195 174.948 176.300 -0.262 0.000 1.071 73 D CA 0.027 53.968 54.000 -0.099 0.000 0.832 73 D CB 1.468 42.261 40.800 -0.012 0.000 1.086 73 D HN 0.299 nan 8.370 nan 0.000 0.504 74 F N 0.308 120.361 119.950 0.173 0.000 2.507 74 F HA 0.562 5.089 4.527 -0.000 0.000 0.327 74 F C 1.062 176.895 175.800 0.054 0.000 1.068 74 F CA -0.831 57.214 58.000 0.075 0.000 0.965 74 F CB 2.090 41.219 39.000 0.215 0.000 1.192 74 F HN 0.196 nan 8.300 nan 0.000 0.476 75 G N 1.938 110.696 108.800 -0.070 0.000 2.760 75 G HA2 0.594 4.554 3.960 -0.000 0.000 0.285 75 G HA3 0.594 4.554 3.960 -0.000 0.000 0.285 75 G C -1.881 172.785 174.900 -0.391 0.000 1.496 75 G CA -0.373 44.560 45.100 -0.279 0.000 1.026 75 G HN 0.343 nan 8.290 nan 0.000 0.536 76 F N 1.561 121.448 119.950 -0.106 0.000 2.427 76 F HA 0.587 5.114 4.527 0.000 0.000 0.346 76 F C 0.515 176.259 175.800 -0.094 0.000 1.120 76 F CA -0.539 57.441 58.000 -0.033 0.000 1.033 76 F CB 2.809 41.846 39.000 0.062 0.000 1.126 76 F HN 0.203 nan 8.300 nan 0.000 0.462 77 T N 2.919 117.522 114.554 0.081 0.000 2.881 77 T HA 0.354 4.704 4.350 -0.000 0.000 0.291 77 T C -0.173 174.559 174.700 0.054 0.000 0.990 77 T CA -1.026 61.093 62.100 0.031 0.000 0.976 77 T CB 1.419 70.277 68.868 -0.016 0.000 0.970 77 T HN 0.556 nan 8.240 nan 0.000 0.438 78 K N 0.609 121.038 120.400 0.049 0.000 3.291 78 K HA -0.137 4.183 4.320 -0.000 0.000 0.290 78 K C -0.608 176.024 176.600 0.053 0.000 1.235 78 K CA 0.373 56.683 56.287 0.039 0.000 0.848 78 K CB -2.174 30.342 32.500 0.025 0.000 1.295 78 K HN 0.798 nan 8.250 nan 0.000 0.497 79 c N 0.286 118.935 118.600 0.082 0.000 2.470 79 c HA 0.642 5.212 4.570 -0.000 0.000 0.341 79 c C -1.909 172.201 174.090 0.032 0.000 1.190 79 c CA -1.584 54.797 56.329 0.086 0.000 1.904 79 c CB 1.030 43.659 42.510 0.199 0.000 2.354 79 c HN 0.253 nan 8.230 nan 0.000 0.509 80 P HA 0.156 nan 4.420 nan 0.000 0.269 80 P C -0.654 176.605 177.300 -0.069 0.000 1.217 80 P CA -0.209 62.877 63.100 -0.022 0.000 0.783 80 P CB 0.465 32.151 31.700 -0.022 0.000 0.898 81 K N 2.036 122.401 120.400 -0.059 0.000 2.448 81 K HA 0.107 4.427 4.320 -0.000 0.000 0.278 81 K C -0.238 176.271 176.600 -0.151 0.000 1.009 81 K CA 0.295 56.536 56.287 -0.078 0.000 0.995 81 K CB -0.172 32.308 32.500 -0.033 0.000 0.917 81 K HN 0.241 nan 8.250 nan 0.000 0.481 82 I N 4.027 124.469 120.570 -0.213 0.000 2.342 82 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 82 I C 0.170 176.163 176.117 -0.206 0.000 1.010 82 I CA 0.232 61.323 61.300 -0.347 0.000 1.308 82 I CB 1.166 38.733 38.000 -0.722 0.000 1.400 82 I HN 0.729 nan 8.210 nan 0.000 0.488 83 S N 3.137 118.727 115.700 -0.183 0.000 2.733 83 S HA 0.096 4.565 4.470 -0.000 0.000 0.247 83 S C 0.406 174.934 174.600 -0.120 0.000 1.043 83 S CA -0.158 57.973 58.200 -0.114 0.000 1.066 83 S CB 0.494 63.648 63.200 -0.076 0.000 1.045 83 S HN 0.669 nan 8.310 nan 0.000 0.586 84 S N 1.490 117.092 115.700 -0.165 0.000 2.677 84 S HA 0.694 5.164 4.470 -0.000 0.000 0.283 84 S C -1.343 173.149 174.600 -0.179 0.000 1.159 84 S CA -0.506 57.613 58.200 -0.135 0.000 1.001 84 S CB 0.481 63.622 63.200 -0.099 0.000 1.032 84 S HN 0.270 nan 8.310 nan 0.000 0.487 85 I N 4.249 124.733 120.570 -0.144 0.000 2.466 85 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 85 I C -0.303 175.774 176.117 -0.067 0.000 1.026 85 I CA -0.411 60.798 61.300 -0.152 0.000 1.078 85 I CB 2.207 40.105 38.000 -0.170 0.000 1.249 85 I HN 0.735 nan 8.210 nan 0.000 0.429 86 S N 4.537 120.208 115.700 -0.048 0.000 2.618 86 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 86 S C -1.016 173.602 174.600 0.029 0.000 1.138 86 S CA -0.885 57.319 58.200 0.007 0.000 0.844 86 S CB 2.979 66.193 63.200 0.023 0.000 1.127 86 S HN 0.616 nan 8.310 nan 0.000 0.474 87 E N -0.334 119.907 120.200 0.068 0.000 2.430 87 E HA 0.582 4.932 4.350 -0.000 0.000 0.279 87 E C -2.061 174.637 176.600 0.165 0.000 1.003 87 E CA -0.857 55.583 56.400 0.067 0.000 0.801 87 E CB 2.454 32.176 29.700 0.036 0.000 1.313 87 E HN 0.806 nan 8.360 nan 0.000 0.459 88 Y N -1.888 118.418 120.300 0.009 0.000 2.565 88 Y HA 0.584 5.134 4.550 -0.000 0.000 0.330 88 Y C -1.334 174.572 175.900 0.010 0.000 1.150 88 Y CA -0.874 57.230 58.100 0.007 0.000 1.055 88 Y CB 1.307 39.767 38.460 0.000 0.000 1.337 88 Y HN 0.342 nan 8.280 nan 0.000 0.457 89 S N 2.176 117.971 115.700 0.159 0.000 2.525 89 S HA 0.587 5.057 4.470 -0.000 0.000 0.290 89 S C -1.593 173.109 174.600 0.170 0.000 1.152 89 S CA -0.324 57.914 58.200 0.063 0.000 1.072 89 S CB 0.949 64.181 63.200 0.053 0.000 1.027 89 S HN 0.802 nan 8.310 nan 0.000 0.500 90 D N 2.280 122.737 120.400 0.094 0.000 2.470 90 D HA 0.455 5.095 4.640 -0.000 0.000 0.233 90 D C 0.663 177.000 176.300 0.061 0.000 1.372 90 D CA 0.856 54.935 54.000 0.132 0.000 0.994 90 D CB 0.806 41.751 40.800 0.241 0.000 1.377 90 D HN 0.884 nan 8.370 nan 0.000 0.586 91 G N 4.830 113.660 108.800 0.050 0.000 2.591 91 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.298 91 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.298 91 G C 0.611 175.523 174.900 0.019 0.000 1.195 91 G CA 0.494 45.613 45.100 0.031 0.000 0.989 91 G HN 0.716 nan 8.290 nan 0.000 0.551 92 N N 0.779 119.486 118.700 0.012 0.000 2.327 92 N HA 0.335 5.075 4.740 -0.000 0.000 0.231 92 N C 0.451 175.958 175.510 -0.004 0.000 1.130 92 N CA 0.741 53.795 53.050 0.006 0.000 0.845 92 N CB 0.243 38.734 38.487 0.007 0.000 1.073 92 N HN 0.901 nan 8.380 nan 0.000 0.496 93 T N -2.237 112.309 114.554 -0.014 0.000 2.912 93 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 93 T C -0.478 174.170 174.700 -0.087 0.000 1.030 93 T CA -0.676 61.397 62.100 -0.045 0.000 1.020 93 T CB 2.217 71.052 68.868 -0.054 0.000 1.056 93 T HN -0.107 nan 8.240 nan 0.000 0.480 94 V N 2.913 122.761 119.914 -0.111 0.000 2.487 94 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 94 V C -0.857 175.107 176.094 -0.217 0.000 1.028 94 V CA -0.948 61.266 62.300 -0.144 0.000 0.860 94 V CB 1.440 33.222 31.823 -0.067 0.000 0.991 94 V HN 1.000 nan 8.190 nan 0.000 0.427 95 N N 2.698 121.160 118.700 -0.397 0.000 2.319 95 N HA 0.900 5.640 4.740 -0.000 0.000 0.305 95 N C -0.639 174.722 175.510 -0.248 0.000 1.103 95 N CA -0.416 52.379 53.050 -0.425 0.000 0.815 95 N CB 2.327 40.280 38.487 -0.890 0.000 1.288 95 N HN 0.939 nan 8.380 nan 0.000 0.493 96 A N 0.982 123.737 122.820 -0.109 0.000 2.572 96 A HA 0.828 5.147 4.320 -0.000 0.000 0.295 96 A C -1.198 176.367 177.584 -0.031 0.000 1.072 96 A CA -0.668 51.351 52.037 -0.031 0.000 0.691 96 A CB 1.567 20.591 19.000 0.040 0.000 1.291 96 A HN 0.671 nan 8.150 nan 0.000 0.404 97 R N 0.976 121.449 120.500 -0.045 0.000 2.515 97 R HA 0.635 4.975 4.340 -0.000 0.000 0.291 97 R C -2.286 173.934 176.300 -0.134 0.000 1.046 97 R CA -0.535 55.524 56.100 -0.067 0.000 0.914 97 R CB 1.078 31.360 30.300 -0.030 0.000 1.191 97 R HN 0.561 nan 8.270 nan 0.000 0.435 98 L N 3.159 124.267 121.223 -0.192 0.000 2.356 98 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 98 L C -0.591 176.133 176.870 -0.244 0.000 0.996 98 L CA -0.199 54.453 54.840 -0.314 0.000 0.822 98 L CB 1.968 43.709 42.059 -0.530 0.000 1.256 98 L HN 0.845 nan 8.230 nan 0.000 0.413 99 S N 0.448 116.000 115.700 -0.247 0.000 2.615 99 S HA 0.751 5.220 4.470 -0.000 0.000 0.269 99 S C -0.640 173.847 174.600 -0.187 0.000 1.161 99 S CA -0.827 57.264 58.200 -0.181 0.000 0.817 99 S CB 1.277 64.427 63.200 -0.082 0.000 1.131 99 S HN 0.331 nan 8.310 nan 0.000 0.467 100 S N -0.006 115.611 115.700 -0.139 0.000 2.655 100 S HA 0.678 5.148 4.470 -0.000 0.000 0.265 100 S C -0.490 174.064 174.600 -0.078 0.000 1.240 100 S CA -0.595 57.540 58.200 -0.109 0.000 0.986 100 S CB 0.863 64.018 63.200 -0.074 0.000 0.985 100 S HN 0.725 nan 8.310 nan 0.000 0.562 101 V N 1.865 121.742 119.914 -0.061 0.000 2.555 101 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 101 V C 0.255 176.322 176.094 -0.046 0.000 1.038 101 V CA -0.806 61.462 62.300 -0.053 0.000 0.887 101 V CB 1.808 33.599 31.823 -0.054 0.000 0.991 101 V HN 1.031 nan 8.190 nan 0.000 0.434 102 S N 5.197 120.866 115.700 -0.051 0.000 2.593 102 S HA 0.448 4.918 4.470 -0.000 0.000 0.269 102 S C -2.602 171.936 174.600 -0.104 0.000 1.334 102 S CA -1.070 57.087 58.200 -0.071 0.000 1.015 102 S CB 0.563 63.724 63.200 -0.066 0.000 0.912 102 S HN 0.545 nan 8.310 nan 0.000 0.541 103 P HA 0.294 nan 4.420 nan 0.000 0.268 103 P C 0.938 178.156 177.300 -0.136 0.000 1.208 103 P CA 1.086 64.064 63.100 -0.204 0.000 0.777 103 P CB 0.127 31.581 31.700 -0.409 0.000 0.875 104 G N 1.340 110.079 108.800 -0.102 0.000 2.141 104 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.231 104 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.231 104 G C 0.378 175.245 174.900 -0.055 0.000 0.984 104 G CA -0.155 44.900 45.100 -0.075 0.000 0.660 104 G HN 0.590 nan 8.290 nan 0.000 0.525 105 Q N -0.899 118.869 119.800 -0.053 0.000 2.135 105 Q HA 0.453 4.793 4.340 -0.000 0.000 0.222 105 Q C 1.600 177.576 176.000 -0.040 0.000 0.808 105 Q CA 0.251 56.028 55.803 -0.043 0.000 1.049 105 Q CB 1.130 29.841 28.738 -0.044 0.000 1.168 105 Q HN 1.427 nan 8.270 nan 0.000 0.483 106 G N 1.584 110.362 108.800 -0.036 0.000 2.162 106 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 106 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 106 G C -0.048 174.834 174.900 -0.030 0.000 0.976 106 G CA 0.130 45.212 45.100 -0.030 0.000 0.655 106 G HN 0.042 nan 8.290 nan 0.000 0.533 107 K N 1.000 121.380 120.400 -0.033 0.000 2.292 107 K HA 0.362 4.682 4.320 -0.000 0.000 0.257 107 K C -0.457 176.132 176.600 -0.018 0.000 0.940 107 K CA -0.834 55.436 56.287 -0.029 0.000 0.811 107 K CB 1.440 33.917 32.500 -0.038 0.000 1.120 107 K HN 0.172 nan 8.250 nan 0.000 0.428 108 D N 1.166 121.563 120.400 -0.006 0.000 2.455 108 D HA -0.036 4.603 4.640 -0.000 0.000 0.241 108 D C -0.323 175.988 176.300 0.019 0.000 1.138 108 D CA 0.788 54.795 54.000 0.012 0.000 0.877 108 D CB 0.851 41.661 40.800 0.017 0.000 1.187 108 D HN 0.284 nan 8.370 nan 0.000 0.451 109 S N 3.350 119.080 115.700 0.050 0.000 2.279 109 S HA 0.378 4.848 4.470 -0.000 0.000 0.176 109 S C -2.750 171.978 174.600 0.212 0.000 1.554 109 S CA -1.427 56.830 58.200 0.095 0.000 1.242 109 S CB 0.727 63.955 63.200 0.047 0.000 1.163 109 S HN 0.083 nan 8.310 nan 0.000 0.449 110 P HA 0.233 nan 4.420 nan 0.000 0.266 110 P C -0.967 176.326 177.300 -0.011 0.000 1.195 110 P CA 0.048 63.184 63.100 0.060 0.000 0.768 110 P CB 0.545 32.259 31.700 0.024 0.000 0.838 111 A N 3.883 126.596 122.820 -0.178 0.000 2.304 111 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 111 A C 0.052 177.531 177.584 -0.174 0.000 1.195 111 A CA -0.692 51.106 52.037 -0.399 0.000 0.826 111 A CB 0.085 18.616 19.000 -0.782 0.000 1.184 111 A HN 0.605 nan 8.150 nan 0.000 0.496 112 I N -0.374 120.134 120.570 -0.103 0.000 2.910 112 I HA 0.777 4.947 4.170 -0.000 0.000 0.310 112 I C 0.462 176.583 176.117 0.007 0.000 1.043 112 I CA -0.707 60.572 61.300 -0.035 0.000 1.053 112 I CB 2.015 40.012 38.000 -0.005 0.000 1.242 112 I HN 0.620 nan 8.210 nan 0.000 0.452 113 T N -0.146 114.420 114.554 0.019 0.000 2.813 113 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 113 T C 1.016 175.788 174.700 0.119 0.000 1.036 113 T CA -0.108 62.024 62.100 0.052 0.000 1.044 113 T CB 1.174 70.057 68.868 0.026 0.000 0.993 113 T HN 0.874 nan 8.240 nan 0.000 0.535 114 R N 0.370 120.968 120.500 0.164 0.000 2.105 114 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 114 R C 2.110 178.427 176.300 0.028 0.000 1.135 114 R CA 1.864 58.031 56.100 0.113 0.000 0.967 114 R CB -0.286 30.087 30.300 0.120 0.000 0.861 114 R HN 0.801 nan 8.270 nan 0.000 0.442 115 E N 0.319 120.537 120.200 0.030 0.000 2.031 115 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 115 E C 1.749 178.353 176.600 0.005 0.000 0.994 115 E CA 1.589 57.996 56.400 0.012 0.000 0.800 115 E CB -0.171 29.536 29.700 0.012 0.000 0.752 115 E HN 0.408 nan 8.360 nan 0.000 0.447 116 E N 0.080 120.286 120.200 0.011 0.000 2.110 116 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 116 E C 1.946 178.545 176.600 -0.001 0.000 0.988 116 E CA 0.946 57.349 56.400 0.006 0.000 0.804 116 E CB -0.093 29.611 29.700 0.008 0.000 0.745 116 E HN 0.248 nan 8.360 nan 0.000 0.458 117 A N 1.145 123.965 122.820 -0.001 0.000 1.883 117 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 117 A C 2.197 179.760 177.584 -0.036 0.000 1.186 117 A CA 1.328 53.350 52.037 -0.024 0.000 0.624 117 A CB -0.766 18.199 19.000 -0.059 0.000 0.822 117 A HN 0.308 nan 8.150 nan 0.000 0.444 118 L N -0.352 120.849 121.223 -0.036 0.000 2.083 118 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 118 L C 2.811 179.668 176.870 -0.022 0.000 1.083 118 L CA 1.467 56.286 54.840 -0.034 0.000 0.752 118 L CB -0.459 41.583 42.059 -0.028 0.000 0.899 118 L HN 0.338 nan 8.230 nan 0.000 0.433 119 S N -0.523 115.169 115.700 -0.014 0.000 2.371 119 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 119 S C 1.942 176.536 174.600 -0.009 0.000 1.029 119 S CA 1.130 59.324 58.200 -0.009 0.000 0.978 119 S CB -0.208 62.989 63.200 -0.004 0.000 0.833 119 S HN 0.349 nan 8.310 nan 0.000 0.466 120 M N 1.604 121.199 119.600 -0.008 0.000 2.117 120 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 120 M C 1.851 178.146 176.300 -0.010 0.000 1.065 120 M CA 1.553 56.851 55.300 -0.004 0.000 1.114 120 M CB -0.836 31.763 32.600 -0.002 0.000 1.361 120 M HN 0.277 nan 8.290 nan 0.000 0.408 121 I N 0.410 120.968 120.570 -0.022 0.000 2.335 121 I HA -0.352 3.818 4.170 -0.000 0.000 0.251 121 I C 2.136 178.232 176.117 -0.035 0.000 1.129 121 I CA 1.351 62.631 61.300 -0.033 0.000 1.402 121 I CB -0.231 37.742 38.000 -0.045 0.000 1.069 121 I HN 0.355 nan 8.210 nan 0.000 0.424 122 K N -0.005 120.379 120.400 -0.027 0.000 2.137 122 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 122 K C 1.464 178.053 176.600 -0.018 0.000 1.052 122 K CA 0.940 57.212 56.287 -0.026 0.000 0.961 122 K CB 0.020 32.509 32.500 -0.018 0.000 0.741 122 K HN 0.245 nan 8.250 nan 0.000 0.452 123 D N 0.844 121.238 120.400 -0.009 0.000 2.183 123 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 123 D C 0.843 177.145 176.300 0.004 0.000 0.962 123 D CA 0.325 54.323 54.000 -0.002 0.000 0.849 123 D CB -0.539 40.262 40.800 0.002 0.000 0.978 123 D HN 0.118 nan 8.370 nan 0.000 0.488 124 c N 2.432 121.039 118.600 0.011 0.000 2.437 124 c HA 0.086 4.656 4.570 -0.000 0.000 0.399 124 c C 0.401 174.505 174.090 0.024 0.000 1.478 124 c CA -0.002 56.347 56.329 0.033 0.000 1.538 124 c CB -1.227 41.310 42.510 0.046 0.000 2.506 124 c HN 0.211 nan 8.230 nan 0.000 0.603 125 E N 5.422 125.638 120.200 0.026 0.000 2.292 125 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 125 E C -1.258 175.310 176.600 -0.054 0.000 0.881 125 E CA -0.625 55.770 56.400 -0.009 0.000 0.754 125 E CB 1.604 31.291 29.700 -0.020 0.000 1.201 125 E HN 0.898 nan 8.360 nan 0.000 0.425 126 M N 3.598 123.136 119.600 -0.103 0.000 2.253 126 M HA 0.381 4.861 4.480 -0.000 0.000 0.314 126 M C -1.263 174.923 176.300 -0.190 0.000 1.019 126 M CA -0.466 54.661 55.300 -0.290 0.000 0.932 126 M CB 1.624 34.003 32.600 -0.369 0.000 1.606 126 M HN 0.565 nan 8.290 nan 0.000 0.430 127 S N 6.318 121.888 115.700 -0.217 0.000 2.593 127 S HA 0.875 5.345 4.470 -0.000 0.000 0.297 127 S C -0.513 174.008 174.600 -0.133 0.000 1.112 127 S CA -0.852 57.277 58.200 -0.119 0.000 1.043 127 S CB 1.511 64.667 63.200 -0.074 0.000 1.054 127 S HN 0.767 nan 8.310 nan 0.000 0.516 128 I N -0.663 119.836 120.570 -0.118 0.000 2.656 128 I HA 0.615 4.784 4.170 -0.000 0.000 0.292 128 I C -1.348 174.663 176.117 -0.177 0.000 1.144 128 I CA -0.863 60.306 61.300 -0.218 0.000 1.038 128 I CB 1.870 39.754 38.000 -0.193 0.000 1.244 128 I HN 0.830 nan 8.210 nan 0.000 0.420 129 N N 6.014 124.579 118.700 -0.226 0.000 2.519 129 N HA 0.607 5.347 4.740 -0.000 0.000 0.286 129 N C -1.694 173.708 175.510 -0.179 0.000 1.079 129 N CA -0.571 52.387 53.050 -0.154 0.000 0.878 129 N CB 1.948 40.376 38.487 -0.098 0.000 1.375 129 N HN 0.643 nan 8.380 nan 0.000 0.514 130 I N 3.105 123.587 120.570 -0.148 0.000 2.355 130 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 130 I C -0.208 175.862 176.117 -0.079 0.000 0.999 130 I CA -0.571 60.654 61.300 -0.124 0.000 1.163 130 I CB 1.431 39.361 38.000 -0.116 0.000 1.316 130 I HN 0.332 nan 8.210 nan 0.000 0.454 131 K N 4.281 124.646 120.400 -0.058 0.000 2.295 131 K HA 0.614 4.933 4.320 -0.000 0.000 0.239 131 K C -0.983 175.604 176.600 -0.022 0.000 0.991 131 K CA -0.754 55.511 56.287 -0.037 0.000 0.845 131 K CB 2.111 34.592 32.500 -0.032 0.000 1.197 131 K HN 0.500 nan 8.250 nan 0.000 0.441 132 C N 0.800 120.091 119.300 -0.014 0.000 2.657 132 C HA 0.335 4.795 4.460 -0.000 0.000 0.404 132 C C 0.793 175.782 174.990 -0.002 0.000 1.291 132 C CA -0.287 58.728 59.018 -0.005 0.000 2.218 132 C CB 0.403 28.142 27.740 -0.002 0.000 2.687 132 C HN 0.666 nan 8.230 nan 0.000 0.634 133 S N 0.815 116.517 115.700 0.003 0.000 2.536 133 S HA 0.439 4.909 4.470 -0.000 0.000 0.287 133 S C 0.368 174.973 174.600 0.008 0.000 1.101 133 S CA -0.427 57.778 58.200 0.007 0.000 0.950 133 S CB 1.012 64.219 63.200 0.012 0.000 1.056 133 S HN 0.844 nan 8.310 nan 0.000 0.481 134 E N 2.389 122.594 120.200 0.008 0.000 2.501 134 E HA 0.159 4.509 4.350 -0.000 0.000 0.201 134 E C -0.012 176.594 176.600 0.011 0.000 1.016 134 E CA -0.231 56.174 56.400 0.008 0.000 0.920 134 E CB -0.159 29.545 29.700 0.007 0.000 1.023 134 E HN 0.549 nan 8.360 nan 0.000 0.474 135 E N 1.924 122.131 120.200 0.013 0.000 2.493 135 E HA -0.077 4.273 4.350 -0.000 0.000 0.255 135 E C 0.238 176.847 176.600 0.016 0.000 0.999 135 E CA 0.267 56.676 56.400 0.015 0.000 0.934 135 E CB 0.493 30.205 29.700 0.020 0.000 0.940 135 E HN -0.059 nan 8.360 nan 0.000 0.473 136 E N 3.402 123.611 120.200 0.014 0.000 2.501 136 E HA 0.011 4.361 4.350 -0.000 0.000 0.201 136 E C -0.113 176.497 176.600 0.015 0.000 1.016 136 E CA -0.094 56.314 56.400 0.014 0.000 0.920 136 E CB 0.082 29.789 29.700 0.012 0.000 1.023 136 E HN 0.454 nan 8.360 nan 0.000 0.474 137 K N 1.866 122.276 120.400 0.017 0.000 2.469 137 K HA -0.034 4.286 4.320 -0.000 0.000 0.274 137 K C -0.263 176.349 176.600 0.020 0.000 0.983 137 K CA -0.152 56.146 56.287 0.018 0.000 0.974 137 K CB 0.553 33.065 32.500 0.021 0.000 0.913 137 K HN -0.281 nan 8.250 nan 0.000 0.493 138 D N 1.657 122.069 120.400 0.019 0.000 2.378 138 D HA 0.021 4.661 4.640 -0.000 0.000 0.238 138 D C -0.220 176.095 176.300 0.024 0.000 1.180 138 D CA 0.185 54.197 54.000 0.020 0.000 0.895 138 D CB 0.802 41.612 40.800 0.018 0.000 1.192 138 D HN 0.443 nan 8.370 nan 0.000 0.438 139 S N 0.584 116.300 115.700 0.026 0.000 2.579 139 S HA 0.065 4.535 4.470 -0.000 0.000 0.275 139 S C 0.438 175.056 174.600 0.031 0.000 1.345 139 S CA -0.437 57.782 58.200 0.031 0.000 1.031 139 S CB 0.266 63.486 63.200 0.032 0.000 0.892 139 S HN 0.414 nan 8.310 nan 0.000 0.529 140 N N 1.990 120.711 118.700 0.036 0.000 2.696 140 N HA 0.437 5.177 4.740 -0.000 0.000 0.246 140 N C -0.711 174.825 175.510 0.043 0.000 1.057 140 N CA -0.308 52.765 53.050 0.037 0.000 0.867 140 N CB 0.191 38.701 38.487 0.038 0.000 1.141 140 N HN 0.654 nan 8.380 nan 0.000 0.517 141 I N -0.975 119.620 120.570 0.042 0.000 3.067 141 I HA 0.622 4.792 4.170 -0.000 0.000 0.312 141 I C -1.004 175.151 176.117 0.064 0.000 1.073 141 I CA -1.034 60.296 61.300 0.050 0.000 1.016 141 I CB 1.986 40.011 38.000 0.041 0.000 1.227 141 I HN 0.071 nan 8.210 nan 0.000 0.456 142 K N 0.876 121.332 120.400 0.093 0.000 2.156 142 K HA 0.408 4.727 4.320 -0.000 0.000 0.254 142 K C 0.495 177.126 176.600 0.051 0.000 0.950 142 K CA -0.401 55.991 56.287 0.175 0.000 0.849 142 K CB 1.947 34.670 32.500 0.372 0.000 1.100 142 K HN 0.763 nan 8.250 nan 0.000 0.434 143 T N -2.662 111.800 114.554 -0.153 0.000 3.054 143 T HA -0.012 4.337 4.350 -0.000 0.000 0.259 143 T C 0.692 175.300 174.700 -0.154 0.000 1.092 143 T CA 0.129 62.122 62.100 -0.177 0.000 1.121 143 T CB -0.300 68.430 68.868 -0.231 0.000 0.912 143 T HN 0.477 nan 8.240 nan 0.000 0.489 144 H N 3.139 122.206 119.070 -0.005 0.000 3.073 144 H HA 0.142 4.698 4.556 -0.000 0.000 0.340 144 H C -2.322 172.999 175.328 -0.011 0.000 1.054 144 H CA -1.209 54.834 56.048 -0.008 0.000 1.372 144 H CB -0.475 29.282 29.762 -0.008 0.000 1.314 144 H HN 0.223 nan 8.280 nan 0.000 0.603 145 P HA -0.027 nan 4.420 nan 0.000 0.269 145 P C -0.188 177.139 177.300 0.045 0.000 1.209 145 P CA -0.291 62.836 63.100 0.045 0.000 0.776 145 P CB 0.569 32.283 31.700 0.025 0.000 0.876 146 V N 4.159 124.088 119.914 0.024 0.000 2.540 146 V HA -0.044 4.076 4.120 -0.000 0.000 0.297 146 V C 0.751 176.844 176.094 -0.002 0.000 1.024 146 V CA 0.209 62.517 62.300 0.012 0.000 1.105 146 V CB -0.368 31.459 31.823 0.007 0.000 0.938 146 V HN 0.345 nan 8.190 nan 0.000 0.482 147 L N 4.970 126.184 121.223 -0.014 0.000 2.380 147 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 147 L C 0.991 177.844 176.870 -0.030 0.000 1.138 147 L CA 0.269 55.094 54.840 -0.025 0.000 0.832 147 L CB 0.561 42.597 42.059 -0.039 0.000 1.124 147 L HN 0.786 nan 8.230 nan 0.000 0.454 148 G N 0.371 109.155 108.800 -0.026 0.000 2.521 148 G HA2 0.388 4.348 3.960 -0.000 0.000 0.323 148 G HA3 0.388 4.348 3.960 -0.000 0.000 0.323 148 G C 0.549 175.432 174.900 -0.029 0.000 1.211 148 G CA 0.041 45.127 45.100 -0.023 0.000 0.979 148 G HN 0.667 nan 8.290 nan 0.000 0.490 149 S N -1.330 114.358 115.700 -0.020 0.000 2.497 149 S HA 0.044 4.514 4.470 -0.000 0.000 0.218 149 S C 1.143 175.733 174.600 -0.018 0.000 1.023 149 S CA 0.846 59.032 58.200 -0.023 0.000 0.913 149 S CB -0.110 63.078 63.200 -0.020 0.000 0.800 149 S HN 0.992 nan 8.310 nan 0.000 0.505 150 N N 0.210 118.904 118.700 -0.010 0.000 2.829 150 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 150 N C -1.025 174.481 175.510 -0.006 0.000 1.090 150 N CA 0.785 53.829 53.050 -0.009 0.000 0.781 150 N CB -2.034 36.441 38.487 -0.019 0.000 1.124 150 N HN 0.710 nan 8.380 nan 0.000 0.559 151 I N 0.442 121.009 120.570 -0.005 0.000 2.339 151 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 151 I C 0.556 176.665 176.117 -0.014 0.000 0.994 151 I CA -0.725 60.557 61.300 -0.030 0.000 1.191 151 I CB 1.635 39.595 38.000 -0.066 0.000 1.343 151 I HN 0.178 nan 8.210 nan 0.000 0.458 152 S N 5.247 120.934 115.700 -0.022 0.000 2.562 152 S HA 0.233 4.703 4.470 -0.000 0.000 0.275 152 S C 0.505 175.087 174.600 -0.030 0.000 1.281 152 S CA -0.444 57.769 58.200 0.021 0.000 1.045 152 S CB 0.417 63.629 63.200 0.020 0.000 0.962 152 S HN 0.560 nan 8.310 nan 0.000 0.503 153 H N 3.845 122.921 119.070 0.011 0.000 2.813 153 H HA 0.139 4.695 4.556 -0.000 0.000 0.312 153 H C 0.629 175.968 175.328 0.019 0.000 1.228 153 H CA -0.139 55.919 56.048 0.016 0.000 1.154 153 H CB -0.108 29.664 29.762 0.016 0.000 1.418 153 H HN 0.614 nan 8.280 nan 0.000 0.525 154 K N 0.699 121.137 120.400 0.063 0.000 2.120 154 K HA 0.216 4.536 4.320 -0.000 0.000 0.245 154 K C -0.176 176.448 176.600 0.041 0.000 1.024 154 K CA -0.648 55.669 56.287 0.050 0.000 0.906 154 K CB 1.474 33.991 32.500 0.029 0.000 1.051 154 K HN -0.033 nan 8.250 nan 0.000 0.491 155 K N 0.823 121.249 120.400 0.043 0.000 2.368 155 K HA 0.132 4.452 4.320 -0.000 0.000 0.282 155 K C 0.057 176.677 176.600 0.033 0.000 1.035 155 K CA -0.411 55.904 56.287 0.047 0.000 0.973 155 K CB 0.939 33.468 32.500 0.047 0.000 0.957 155 K HN 0.578 nan 8.250 nan 0.000 0.474 156 V N -1.620 118.316 119.914 0.037 0.000 3.065 156 V HA 0.394 4.514 4.120 -0.000 0.000 0.312 156 V C -0.354 175.767 176.094 0.046 0.000 1.412 156 V CA -1.277 61.038 62.300 0.024 0.000 1.039 156 V CB 1.526 33.347 31.823 -0.003 0.000 1.077 156 V HN 0.630 nan 8.190 nan 0.000 0.473 157 S N 0.812 116.532 115.700 0.032 0.000 2.552 157 S HA 0.290 4.759 4.470 -0.000 0.000 0.289 157 S C -0.593 174.051 174.600 0.073 0.000 1.304 157 S CA 0.219 58.451 58.200 0.053 0.000 1.063 157 S CB -0.348 62.866 63.200 0.022 0.000 0.848 157 S HN 0.873 nan 8.310 nan 0.000 0.499 158 Y N 2.217 122.523 120.300 0.011 0.000 2.336 158 Y HA 0.458 5.007 4.550 -0.000 0.000 0.331 158 Y C 0.095 176.005 175.900 0.017 0.000 1.211 158 Y CA -0.274 57.838 58.100 0.019 0.000 1.346 158 Y CB 0.727 39.202 38.460 0.024 0.000 1.271 158 Y HN 0.664 nan 8.280 nan 0.000 0.538 159 E N 3.929 123.504 120.200 -1.041 0.000 2.335 159 E HA 0.146 4.496 4.350 -0.000 0.000 0.280 159 E C -2.052 173.990 176.600 -0.929 0.000 0.918 159 E CA -0.713 55.248 56.400 -0.732 0.000 0.765 159 E CB 1.033 30.547 29.700 -0.309 0.000 1.218 159 E HN 0.667 nan 8.360 nan 0.000 0.425 160 D N 5.234 125.324 120.400 -0.517 0.000 2.344 160 D HA 0.136 4.776 4.640 -0.000 0.000 0.253 160 D C 0.433 176.654 176.300 -0.132 0.000 1.255 160 D CA 0.253 54.123 54.000 -0.217 0.000 0.894 160 D CB 0.450 41.251 40.800 0.002 0.000 1.067 160 D HN 0.624 nan 8.370 nan 0.000 0.492 161 I N 3.674 124.186 120.570 -0.096 0.000 3.812 161 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 161 I C 0.970 177.091 176.117 0.007 0.000 1.206 161 I CA -0.202 61.076 61.300 -0.037 0.000 1.370 161 I CB 0.261 38.246 38.000 -0.026 0.000 1.328 161 I HN 0.270 nan 8.210 nan 0.000 0.453 162 I N 2.030 122.631 120.570 0.050 0.000 2.533 162 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 162 I C 1.065 177.193 176.117 0.018 0.000 1.109 162 I CA 0.066 61.412 61.300 0.077 0.000 1.412 162 I CB 0.623 38.755 38.000 0.220 0.000 1.396 162 I HN 0.111 nan 8.210 nan 0.000 0.543 163 G N 3.567 112.359 108.800 -0.013 0.000 3.227 163 G HA2 0.125 4.085 3.960 -0.000 0.000 0.171 163 G HA3 0.125 4.085 3.960 -0.000 0.000 0.171 163 G C -0.073 174.793 174.900 -0.056 0.000 1.463 163 G CA -0.346 44.732 45.100 -0.037 0.000 1.016 163 G HN 0.541 nan 8.290 nan 0.000 0.594 164 S N -0.235 115.432 115.700 -0.055 0.000 2.575 164 S HA 0.353 4.823 4.470 -0.000 0.000 0.295 164 S C -0.316 174.242 174.600 -0.070 0.000 1.267 164 S CA 0.201 58.362 58.200 -0.064 0.000 1.074 164 S CB -0.287 62.886 63.200 -0.045 0.000 0.829 164 S HN 0.460 nan 8.310 nan 0.000 0.497 165 T N 6.863 121.360 114.554 -0.094 0.000 2.847 165 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 165 T C -0.544 174.092 174.700 -0.107 0.000 0.998 165 T CA -0.397 61.655 62.100 -0.079 0.000 0.967 165 T CB 0.381 69.204 68.868 -0.075 0.000 0.954 165 T HN 0.603 nan 8.240 nan 0.000 0.441 166 I N 3.347 123.855 120.570 -0.103 0.000 2.608 166 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 166 I C -0.376 175.664 176.117 -0.130 0.000 1.049 166 I CA -1.388 59.844 61.300 -0.113 0.000 1.063 166 I CB 2.204 40.154 38.000 -0.084 0.000 1.248 166 I HN 0.405 nan 8.210 nan 0.000 0.424 167 V N 0.437 120.261 119.914 -0.149 0.000 3.078 167 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 167 V C -1.262 174.778 176.094 -0.089 0.000 1.138 167 V CA -0.659 61.557 62.300 -0.139 0.000 1.007 167 V CB 2.286 33.977 31.823 -0.220 0.000 1.045 167 V HN 0.708 nan 8.190 nan 0.000 0.432 168 D N 2.213 122.579 120.400 -0.057 0.000 2.412 168 D HA 0.275 4.914 4.640 -0.000 0.000 0.224 168 D C 1.368 177.667 176.300 -0.002 0.000 1.093 168 D CA 0.464 54.449 54.000 -0.026 0.000 0.850 168 D CB 1.964 42.751 40.800 -0.021 0.000 1.046 168 D HN 0.991 nan 8.370 nan 0.000 0.507 169 T N 1.055 115.620 114.554 0.018 0.000 3.077 169 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 169 T C 1.559 176.285 174.700 0.044 0.000 1.146 169 T CA 0.781 62.915 62.100 0.057 0.000 1.091 169 T CB 0.036 68.952 68.868 0.079 0.000 0.892 169 T HN 0.383 nan 8.240 nan 0.000 0.533 170 K N 0.540 120.954 120.400 0.024 0.000 2.211 170 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 170 K C 1.999 178.611 176.600 0.020 0.000 1.050 170 K CA 1.590 57.888 56.287 0.019 0.000 0.945 170 K CB -0.263 32.243 32.500 0.010 0.000 0.732 170 K HN 0.737 nan 8.250 nan 0.000 0.451 171 C N -2.735 116.577 119.300 0.020 0.000 3.919 171 C HA 0.418 4.878 4.460 -0.000 0.000 0.422 171 C C 0.242 175.248 174.990 0.028 0.000 1.533 171 C CA -0.881 58.149 59.018 0.019 0.000 2.014 171 C CB -0.097 27.649 27.740 0.010 0.000 2.967 171 C HN -0.084 nan 8.230 nan 0.000 0.692 172 V N 2.804 122.741 119.914 0.039 0.000 2.348 172 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 172 V C 0.973 177.147 176.094 0.134 0.000 1.037 172 V CA 0.399 62.737 62.300 0.064 0.000 0.872 172 V CB 1.097 32.940 31.823 0.034 0.000 1.002 172 V HN 0.501 nan 8.190 nan 0.000 0.464 173 K N 4.356 124.829 120.400 0.122 0.000 2.172 173 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 173 K C 0.509 177.203 176.600 0.156 0.000 1.040 173 K CA 0.450 56.807 56.287 0.117 0.000 0.974 173 K CB 0.376 32.904 32.500 0.048 0.000 0.857 173 K HN 0.762 nan 8.250 nan 0.000 0.464 174 N N 0.206 118.991 118.700 0.141 0.000 2.272 174 N HA 0.364 5.104 4.740 -0.000 0.000 0.305 174 N C -1.995 173.638 175.510 0.205 0.000 1.103 174 N CA -0.721 52.425 53.050 0.159 0.000 0.791 174 N CB 2.235 40.750 38.487 0.047 0.000 1.356 174 N HN -0.063 nan 8.380 nan 0.000 0.486 175 L N 1.061 122.444 121.223 0.267 0.000 2.476 175 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 175 L C -1.518 175.352 176.870 -0.000 0.000 0.965 175 L CA -0.272 54.634 54.840 0.110 0.000 0.845 175 L CB 1.665 43.775 42.059 0.085 0.000 1.259 175 L HN 0.575 nan 8.230 nan 0.000 0.403 176 E N 5.251 125.388 120.200 -0.104 0.000 2.234 176 E HA 0.687 5.037 4.350 -0.000 0.000 0.266 176 E C -1.368 175.075 176.600 -0.262 0.000 0.877 176 E CA -0.734 55.549 56.400 -0.195 0.000 0.758 176 E CB 3.070 32.712 29.700 -0.097 0.000 1.170 176 E HN 0.599 nan 8.360 nan 0.000 0.415 177 I N 0.114 120.436 120.570 -0.413 0.000 2.722 177 I HA 0.561 4.731 4.170 -0.000 0.000 0.295 177 I C -1.602 174.416 176.117 -0.165 0.000 1.161 177 I CA -0.135 60.990 61.300 -0.292 0.000 1.032 177 I CB 2.398 40.184 38.000 -0.356 0.000 1.244 177 I HN 0.371 nan 8.210 nan 0.000 0.421 178 S N 5.244 120.924 115.700 -0.034 0.000 2.571 178 S HA 0.874 5.344 4.470 -0.000 0.000 0.284 178 S C -1.631 173.107 174.600 0.230 0.000 1.128 178 S CA -0.426 57.835 58.200 0.102 0.000 0.970 178 S CB 1.375 64.646 63.200 0.119 0.000 1.039 178 S HN 0.611 nan 8.310 nan 0.000 0.485 179 V N 5.829 125.876 119.914 0.221 0.000 2.531 179 V HA 0.677 4.797 4.120 -0.000 0.000 0.301 179 V C -0.452 175.681 176.094 0.065 0.000 1.034 179 V CA -0.823 61.593 62.300 0.193 0.000 0.865 179 V CB 1.906 33.815 31.823 0.144 0.000 0.995 179 V HN 0.784 nan 8.190 nan 0.000 0.424 180 R N 4.002 124.474 120.500 -0.048 0.000 2.670 180 R HA 0.723 5.062 4.340 -0.000 0.000 0.289 180 R C -1.348 174.894 176.300 -0.097 0.000 0.965 180 R CA -0.673 55.320 56.100 -0.178 0.000 0.899 180 R CB 2.733 32.743 30.300 -0.483 0.000 1.173 180 R HN 0.619 nan 8.270 nan 0.000 0.456 181 I N 0.858 121.380 120.570 -0.081 0.000 2.498 181 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 181 I C 0.315 176.394 176.117 -0.063 0.000 1.032 181 I CA -0.462 60.806 61.300 -0.053 0.000 1.073 181 I CB 2.397 40.376 38.000 -0.036 0.000 1.251 181 I HN 0.738 nan 8.210 nan 0.000 0.426 182 G N 3.861 112.631 108.800 -0.050 0.000 2.488 182 G HA2 0.145 4.105 3.960 -0.000 0.000 0.301 182 G HA3 0.145 4.105 3.960 -0.000 0.000 0.301 182 G C -2.104 172.786 174.900 -0.016 0.000 1.339 182 G CA -0.548 44.525 45.100 -0.046 0.000 0.803 182 G HN 0.437 nan 8.290 nan 0.000 0.482 183 D N 0.421 120.818 120.400 -0.004 0.000 2.339 183 D HA 0.229 4.869 4.640 -0.000 0.000 0.256 183 D C 1.364 177.692 176.300 0.046 0.000 1.214 183 D CA -0.223 53.808 54.000 0.051 0.000 0.877 183 D CB 1.125 41.972 40.800 0.078 0.000 1.111 183 D HN 0.304 nan 8.370 nan 0.000 0.478 184 M N 2.449 122.087 119.600 0.063 0.000 2.619 184 M HA -0.032 4.448 4.480 -0.000 0.000 0.251 184 M C 1.564 177.871 176.300 0.011 0.000 1.106 184 M CA 0.212 55.528 55.300 0.027 0.000 1.086 184 M CB 0.313 32.924 32.600 0.018 0.000 1.465 184 M HN 0.446 nan 8.290 nan 0.000 0.506 185 C N 0.053 119.378 119.300 0.042 0.000 2.464 185 C HA 0.139 4.599 4.460 -0.000 0.000 0.348 185 C C 0.476 175.479 174.990 0.023 0.000 1.367 185 C CA 0.116 59.142 59.018 0.015 0.000 2.012 185 C CB 0.024 27.787 27.740 0.038 0.000 2.434 185 C HN 0.417 nan 8.230 nan 0.000 0.536 186 K N 0.664 121.094 120.400 0.049 0.000 2.571 186 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 186 K C -1.310 175.317 176.600 0.045 0.000 0.956 186 K CA -0.198 56.112 56.287 0.040 0.000 0.822 186 K CB 0.188 32.714 32.500 0.042 0.000 1.286 186 K HN 0.113 nan 8.250 nan 0.000 0.439 187 E N 1.576 121.790 120.200 0.022 0.000 2.493 187 E HA 0.081 4.431 4.350 -0.000 0.000 0.255 187 E C -0.626 175.982 176.600 0.013 0.000 0.999 187 E CA 0.316 56.722 56.400 0.010 0.000 0.934 187 E CB 0.487 30.186 29.700 -0.000 0.000 0.940 187 E HN 0.510 nan 8.360 nan 0.000 0.473 188 S N 2.368 118.065 115.700 -0.004 0.000 2.577 188 S HA 0.049 4.519 4.470 -0.000 0.000 0.294 188 S C 1.198 175.770 174.600 -0.047 0.000 1.161 188 S CA -0.552 57.636 58.200 -0.019 0.000 1.143 188 S CB 1.290 64.454 63.200 -0.060 0.000 0.991 188 S HN 0.642 nan 8.310 nan 0.000 0.475 189 S N 3.561 119.245 115.700 -0.026 0.000 2.412 189 S HA -0.337 4.133 4.470 -0.000 0.000 0.246 189 S C 1.584 176.161 174.600 -0.039 0.000 1.073 189 S CA 2.161 60.346 58.200 -0.026 0.000 1.186 189 S CB -0.800 62.393 63.200 -0.012 0.000 1.084 189 S HN 0.717 nan 8.310 nan 0.000 0.434 190 E N 2.197 122.370 120.200 -0.045 0.000 2.273 190 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 190 E C 1.625 178.179 176.600 -0.077 0.000 1.002 190 E CA 0.952 57.321 56.400 -0.052 0.000 0.828 190 E CB -0.719 28.950 29.700 -0.051 0.000 0.747 190 E HN 0.676 nan 8.360 nan 0.000 0.491 191 L N 0.549 121.707 121.223 -0.107 0.000 2.667 191 L HA 0.187 4.527 4.340 -0.000 0.000 0.232 191 L C 0.084 176.900 176.870 -0.089 0.000 1.138 191 L CA -0.125 54.639 54.840 -0.127 0.000 0.921 191 L CB 0.141 42.062 42.059 -0.229 0.000 1.180 191 L HN -0.049 nan 8.230 nan 0.000 0.487 192 E N 2.007 122.167 120.200 -0.067 0.000 2.113 192 E HA 0.444 4.794 4.350 -0.000 0.000 0.273 192 E C -0.492 176.077 176.600 -0.052 0.000 0.924 192 E CA -0.118 56.248 56.400 -0.057 0.000 0.764 192 E CB 2.482 32.156 29.700 -0.045 0.000 1.104 192 E HN -0.034 nan 8.360 nan 0.000 0.406 193 V N -0.010 119.867 119.914 -0.062 0.000 3.102 193 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 193 V C -0.459 175.592 176.094 -0.072 0.000 1.135 193 V CA -1.025 61.235 62.300 -0.066 0.000 1.022 193 V CB 2.593 34.363 31.823 -0.088 0.000 1.056 193 V HN 0.560 nan 8.190 nan 0.000 0.436 194 K N 0.872 121.230 120.400 -0.070 0.000 2.542 194 K HA 0.586 4.906 4.320 -0.000 0.000 0.259 194 K C -2.147 174.432 176.600 -0.036 0.000 0.932 194 K CA -0.405 55.861 56.287 -0.036 0.000 0.820 194 K CB 2.539 35.047 32.500 0.012 0.000 1.345 194 K HN 1.006 nan 8.250 nan 0.000 0.432 195 D N 0.856 121.269 120.400 0.021 0.000 2.523 195 D HA 0.795 5.435 4.640 -0.000 0.000 0.236 195 D C -1.207 175.212 176.300 0.199 0.000 1.094 195 D CA -0.040 54.018 54.000 0.097 0.000 0.942 195 D CB 2.341 43.149 40.800 0.013 0.000 1.447 195 D HN 0.774 nan 8.370 nan 0.000 0.479 196 G N -0.073 108.903 108.800 0.294 0.000 2.361 196 G HA2 0.515 4.475 3.960 -0.000 0.000 0.299 196 G HA3 0.515 4.475 3.960 -0.000 0.000 0.299 196 G C -1.725 173.365 174.900 0.317 0.000 1.544 196 G CA -0.589 44.644 45.100 0.221 0.000 0.860 196 G HN 0.574 nan 8.290 nan 0.000 0.610 197 F N -1.170 118.841 119.950 0.103 0.000 2.713 197 F HA 0.900 5.427 4.527 0.000 0.000 0.311 197 F C -1.056 174.796 175.800 0.087 0.000 1.141 197 F CA -1.451 56.603 58.000 0.090 0.000 0.939 197 F CB 2.103 41.156 39.000 0.089 0.000 1.325 197 F HN 0.603 nan 8.300 nan 0.000 0.453 198 K N 1.537 122.062 120.400 0.209 0.000 2.345 198 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 198 K C -2.439 174.338 176.600 0.294 0.000 0.934 198 K CA -0.821 55.535 56.287 0.115 0.000 0.801 198 K CB 2.049 34.589 32.500 0.067 0.000 1.137 198 K HN 0.857 nan 8.250 nan 0.000 0.424 199 Y N 4.016 124.388 120.300 0.119 0.000 2.338 199 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 199 Y C -1.701 174.237 175.900 0.063 0.000 0.965 199 Y CA -0.705 57.479 58.100 0.140 0.000 1.208 199 Y CB 1.267 39.846 38.460 0.199 0.000 1.132 199 Y HN 0.208 nan 8.280 nan 0.000 0.469 200 V N 6.242 125.943 119.914 -0.355 0.000 2.326 200 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 200 V C -0.179 175.654 176.094 -0.436 0.000 1.015 200 V CA -0.746 61.373 62.300 -0.302 0.000 0.823 200 V CB 1.002 32.744 31.823 -0.135 0.000 1.009 200 V HN 0.888 nan 8.190 nan 0.000 0.436 201 D N 4.268 124.416 120.400 -0.420 0.000 2.701 201 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 201 D C 1.247 177.333 176.300 -0.357 0.000 1.155 201 D CA 2.263 56.092 54.000 -0.286 0.000 0.649 201 D CB -1.029 39.686 40.800 -0.141 0.000 1.050 201 D HN 1.313 nan 8.370 nan 0.000 0.425 202 G N -1.734 106.594 108.800 -0.786 0.000 2.284 202 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 202 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 202 G C 0.280 175.022 174.900 -0.262 0.000 1.009 202 G CA 0.475 45.359 45.100 -0.360 0.000 0.625 202 G HN 1.048 nan 8.290 nan 0.000 0.501 203 S N 0.897 116.399 115.700 -0.331 0.000 2.457 203 S HA 0.769 5.239 4.470 -0.000 0.000 0.289 203 S C 0.289 174.856 174.600 -0.055 0.000 1.163 203 S CA 0.774 58.900 58.200 -0.124 0.000 1.078 203 S CB 0.998 64.144 63.200 -0.089 0.000 0.987 203 S HN 1.668 nan 8.310 nan 0.000 0.482 204 A N 3.761 126.640 122.820 0.098 0.000 2.317 204 A HA 0.789 5.109 4.320 -0.000 0.000 0.327 204 A C -0.069 177.592 177.584 0.128 0.000 1.178 204 A CA -0.635 51.522 52.037 0.200 0.000 0.817 204 A CB 1.064 20.211 19.000 0.246 0.000 1.189 204 A HN 1.127 nan 8.150 nan 0.000 0.489 205 S N 0.921 116.718 115.700 0.161 0.000 2.569 205 S HA 0.609 5.079 4.470 -0.000 0.000 0.280 205 S C -0.479 174.217 174.600 0.161 0.000 1.111 205 S CA -0.558 57.709 58.200 0.111 0.000 0.887 205 S CB 1.790 65.033 63.200 0.071 0.000 1.095 205 S HN 0.643 nan 8.310 nan 0.000 0.476 206 E N 0.463 120.726 120.200 0.105 0.000 2.734 206 E HA 0.135 4.485 4.350 -0.000 0.000 0.211 206 E C -0.912 175.722 176.600 0.056 0.000 0.991 206 E CA -0.345 56.127 56.400 0.119 0.000 1.065 206 E CB 0.335 30.079 29.700 0.072 0.000 1.047 206 E HN 0.652 nan 8.360 nan 0.000 0.470 207 D N 1.795 122.222 120.400 0.045 0.000 2.450 207 D HA 0.049 4.689 4.640 -0.000 0.000 0.247 207 D C 0.244 176.569 176.300 0.041 0.000 1.162 207 D CA 0.279 54.291 54.000 0.020 0.000 0.879 207 D CB 1.041 41.853 40.800 0.020 0.000 1.163 207 D HN 0.135 nan 8.370 nan 0.000 0.472 208 A N 1.840 124.676 122.820 0.027 0.000 2.498 208 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 208 A C 0.114 177.732 177.584 0.057 0.000 1.068 208 A CA 0.131 52.206 52.037 0.064 0.000 0.766 208 A CB 0.445 19.481 19.000 0.060 0.000 1.003 208 A HN 0.664 nan 8.150 nan 0.000 0.497 209 A N 1.403 124.265 122.820 0.070 0.000 2.609 209 A HA 0.589 4.908 4.320 -0.000 0.000 0.291 209 A C -1.151 176.471 177.584 0.064 0.000 1.096 209 A CA -0.521 51.549 52.037 0.056 0.000 0.684 209 A CB 0.936 19.964 19.000 0.046 0.000 1.282 209 A HN 0.806 nan 8.150 nan 0.000 0.412 210 D N 0.703 121.134 120.400 0.052 0.000 2.336 210 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 210 D C -0.654 175.682 176.300 0.060 0.000 1.213 210 D CA 0.229 54.263 54.000 0.057 0.000 0.870 210 D CB 0.709 41.534 40.800 0.042 0.000 1.076 210 D HN 0.341 nan 8.370 nan 0.000 0.483 211 D N 3.010 123.462 120.400 0.087 0.000 2.525 211 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 211 D C 1.075 177.412 176.300 0.062 0.000 1.202 211 D CA 0.014 54.054 54.000 0.066 0.000 0.828 211 D CB 0.629 41.471 40.800 0.071 0.000 1.008 211 D HN 0.398 nan 8.370 nan 0.000 0.493 212 T N -0.503 114.099 114.554 0.080 0.000 2.929 212 T HA -0.073 4.276 4.350 -0.000 0.000 0.271 212 T C 1.431 176.149 174.700 0.030 0.000 1.085 212 T CA 1.044 63.188 62.100 0.072 0.000 1.125 212 T CB 0.203 69.107 68.868 0.061 0.000 0.874 212 T HN -0.016 nan 8.240 nan 0.000 0.494 213 S N 0.161 115.872 115.700 0.019 0.000 2.843 213 S HA 0.287 4.757 4.470 -0.000 0.000 0.249 213 S C 1.101 175.705 174.600 0.007 0.000 1.047 213 S CA -0.448 57.759 58.200 0.012 0.000 1.042 213 S CB 0.429 63.638 63.200 0.015 0.000 0.936 213 S HN 0.180 nan 8.310 nan 0.000 0.531 214 L N 2.646 123.862 121.223 -0.013 0.000 2.042 214 L HA 0.159 4.499 4.340 -0.000 0.000 0.210 214 L C 0.541 177.409 176.870 -0.004 0.000 1.076 214 L CA 1.806 56.633 54.840 -0.022 0.000 0.749 214 L CB -0.191 41.831 42.059 -0.062 0.000 0.893 214 L HN 0.538 nan 8.230 nan 0.000 0.432 215 I N -4.389 116.186 120.570 0.008 0.000 3.108 215 I HA 0.412 4.582 4.170 -0.000 0.000 0.312 215 I C -0.417 175.772 176.117 0.119 0.000 1.095 215 I CA -1.048 60.307 61.300 0.092 0.000 1.000 215 I CB 1.395 39.450 38.000 0.092 0.000 1.229 215 I HN -0.125 nan 8.210 nan 0.000 0.454 216 N N 1.826 120.654 118.700 0.212 0.000 2.589 216 N HA 0.271 5.011 4.740 -0.000 0.000 0.232 216 N C 0.309 175.796 175.510 -0.038 0.000 1.015 216 N CA -0.086 52.984 53.050 0.034 0.000 0.931 216 N CB 0.937 39.390 38.487 -0.057 0.000 1.150 216 N HN 0.681 nan 8.380 nan 0.000 0.512 217 S N 1.973 117.674 115.700 0.001 0.000 2.419 217 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 217 S C 1.791 176.347 174.600 -0.074 0.000 1.019 217 S CA 1.318 59.515 58.200 -0.005 0.000 0.982 217 S CB -0.115 63.087 63.200 0.004 0.000 0.789 217 S HN 0.746 nan 8.310 nan 0.000 0.490 218 A N 1.185 123.940 122.820 -0.109 0.000 2.125 218 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 218 A C 1.907 179.378 177.584 -0.189 0.000 1.156 218 A CA 1.157 53.123 52.037 -0.119 0.000 0.671 218 A CB -0.238 18.701 19.000 -0.102 0.000 0.794 218 A HN 0.460 nan 8.150 nan 0.000 0.459 219 K N -0.718 119.465 120.400 -0.363 0.000 2.374 219 K HA 0.283 4.603 4.320 -0.000 0.000 0.196 219 K C -0.273 176.112 176.600 -0.358 0.000 1.023 219 K CA -0.273 55.695 56.287 -0.532 0.000 1.103 219 K CB 0.057 31.885 32.500 -1.120 0.000 0.848 219 K HN 0.399 nan 8.250 nan 0.000 0.528 220 L N 2.020 123.163 121.223 -0.133 0.000 2.490 220 L HA 0.119 4.459 4.340 -0.000 0.000 0.274 220 L C 0.118 177.019 176.870 0.051 0.000 1.201 220 L CA 0.235 55.133 54.840 0.097 0.000 0.869 220 L CB 0.316 42.436 42.059 0.101 0.000 1.123 220 L HN 0.013 nan 8.230 nan 0.000 0.484 221 I N 2.733 123.356 120.570 0.088 0.000 2.436 221 I HA 0.360 4.529 4.170 -0.000 0.000 0.289 221 I C 0.271 176.421 176.117 0.055 0.000 1.010 221 I CA -0.631 60.704 61.300 0.058 0.000 1.098 221 I CB 1.871 39.909 38.000 0.063 0.000 1.266 221 I HN 0.627 nan 8.210 nan 0.000 0.434 222 A N 5.638 128.487 122.820 0.048 0.000 2.492 222 A HA 0.286 4.606 4.320 -0.000 0.000 0.254 222 A C 0.010 177.622 177.584 0.047 0.000 1.091 222 A CA -0.133 51.929 52.037 0.043 0.000 0.768 222 A CB -0.167 18.866 19.000 0.055 0.000 1.028 222 A HN 0.825 nan 8.150 nan 0.000 0.498 223 c N 2.235 120.855 118.600 0.033 0.000 2.443 223 c HA 0.594 5.163 4.570 -0.000 0.000 0.369 223 c C 1.065 175.177 174.090 0.037 0.000 1.241 223 c CA -0.173 56.179 56.329 0.038 0.000 2.413 223 c CB 0.378 42.909 42.510 0.035 0.000 2.451 223 c HN 0.859 nan 8.230 nan 0.000 0.595 224 V N 0.000 119.941 119.914 0.044 0.000 2.409 224 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 224 V CA 0.000 62.325 62.300 0.041 0.000 1.235 224 V CB 0.000 31.852 31.823 0.049 0.000 1.184 224 V HN 0.000 nan 8.190 nan 0.000 0.556