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 2jev_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAKYEYME EQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAMYYFTY DPWIGKLLYL EDFFVMSDYR DATA SEQUENCE GFGIGSEILK NLSQVAMRCR CSSMHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKMATE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 51.920 52.037 -0.194 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 3 K N 1.286 121.640 120.400 -0.077 0.000 2.263 3 K HA 0.791 5.212 4.320 0.169 0.000 0.272 3 K C -0.597 176.076 176.600 0.122 0.000 1.033 3 K CA -0.073 56.205 56.287 -0.015 0.000 0.884 3 K CB 0.695 33.235 32.500 0.067 0.000 1.107 3 K HN 0.726 nan 8.250 nan 0.000 0.460 4 F N -0.731 119.241 119.950 0.036 0.000 2.662 4 F HA 0.776 5.404 4.527 0.167 0.000 0.312 4 F C -1.318 174.515 175.800 0.056 0.000 1.113 4 F CA -1.373 56.663 58.000 0.059 0.000 0.951 4 F CB 1.075 40.110 39.000 0.057 0.000 1.344 4 F HN 0.067 nan 8.300 nan 0.000 0.462 5 V N 3.097 123.194 119.914 0.305 0.000 2.789 5 V HA 0.490 4.712 4.120 0.169 0.000 0.311 5 V C -0.770 175.490 176.094 0.276 0.000 1.073 5 V CA -0.773 61.642 62.300 0.193 0.000 0.921 5 V CB 2.163 34.051 31.823 0.108 0.000 1.009 5 V HN 0.618 nan 8.190 nan 0.000 0.426 6 I N 5.283 125.989 120.570 0.225 0.000 2.330 6 I HA 0.596 4.867 4.170 0.169 0.000 0.289 6 I C 0.114 176.307 176.117 0.125 0.000 1.001 6 I CA -0.303 61.101 61.300 0.174 0.000 1.193 6 I CB 1.259 39.351 38.000 0.153 0.000 1.345 6 I HN 0.789 nan 8.210 nan 0.000 0.461 7 R N 5.498 126.075 120.500 0.127 0.000 2.836 7 R HA 0.778 5.219 4.340 0.169 0.000 0.269 7 R C -3.122 173.265 176.300 0.146 0.000 1.010 7 R CA -1.988 54.184 56.100 0.120 0.000 0.930 7 R CB 0.845 31.212 30.300 0.110 0.000 1.218 7 R HN 0.124 nan 8.270 nan 0.000 0.473 8 P HA 0.011 nan 4.420 nan 0.000 0.267 8 P C -0.686 176.736 177.300 0.202 0.000 1.200 8 P CA 0.108 63.326 63.100 0.196 0.000 0.772 8 P CB 0.644 32.455 31.700 0.186 0.000 0.855 9 A N 2.420 125.395 122.820 0.258 0.000 2.407 9 A HA 0.507 4.928 4.320 0.169 0.000 0.248 9 A C 0.651 178.426 177.584 0.318 0.000 1.082 9 A CA 0.247 52.452 52.037 0.279 0.000 0.785 9 A CB -0.355 18.871 19.000 0.377 0.000 1.020 9 A HN 0.612 nan 8.150 nan 0.000 0.489 10 T N -1.887 112.717 114.554 0.085 0.000 2.927 10 T HA 0.616 5.067 4.350 0.169 0.000 0.286 10 T C 1.148 175.384 174.700 -0.773 0.000 1.040 10 T CA -0.025 61.978 62.100 -0.161 0.000 1.010 10 T CB 1.332 70.144 68.868 -0.094 0.000 1.177 10 T HN 1.278 nan 8.240 nan 0.000 0.546 11 A N 0.438 122.574 122.820 -1.140 0.000 1.978 11 A HA 0.206 4.627 4.320 0.169 0.000 0.220 11 A C 2.522 179.823 177.584 -0.473 0.000 1.170 11 A CA 1.863 53.249 52.037 -1.085 0.000 0.636 11 A CB -1.529 17.088 19.000 -0.637 0.000 0.810 11 A HN 1.309 nan 8.150 nan 0.000 0.448 12 A N -0.178 122.458 122.820 -0.307 0.000 2.070 12 A HA -0.121 4.300 4.320 0.169 0.000 0.220 12 A C 1.422 178.915 177.584 -0.151 0.000 1.159 12 A CA 1.565 53.497 52.037 -0.175 0.000 0.656 12 A CB -0.352 18.580 19.000 -0.114 0.000 0.800 12 A HN 0.471 nan 8.150 nan 0.000 0.453 13 D N -1.048 119.251 120.400 -0.167 0.000 2.349 13 D HA 0.009 4.751 4.640 0.169 0.000 0.224 13 D C 1.509 177.750 176.300 -0.098 0.000 1.029 13 D CA 0.310 54.248 54.000 -0.103 0.000 0.879 13 D CB -0.363 40.416 40.800 -0.036 0.000 0.906 13 D HN 0.430 nan 8.370 nan 0.000 0.528 14 C N 1.044 120.273 119.300 -0.119 0.000 2.435 14 C HA -0.118 4.443 4.460 0.169 0.000 0.279 14 C C 2.955 177.888 174.990 -0.095 0.000 1.321 14 C CA 1.251 60.231 59.018 -0.064 0.000 1.752 14 C CB -0.829 26.895 27.740 -0.026 0.000 1.959 14 C HN 0.420 nan 8.230 nan 0.000 0.500 15 S N 1.160 116.797 115.700 -0.106 0.000 2.368 15 S HA -0.187 4.384 4.470 0.169 0.000 0.225 15 S C 1.317 175.818 174.600 -0.164 0.000 1.030 15 S CA 1.751 59.881 58.200 -0.117 0.000 0.999 15 S CB -0.545 62.596 63.200 -0.099 0.000 0.844 15 S HN 0.639 nan 8.310 nan 0.000 0.459 16 D N 1.727 122.024 120.400 -0.173 0.000 2.117 16 D HA -0.002 4.739 4.640 0.169 0.000 0.198 16 D C 2.023 178.195 176.300 -0.213 0.000 0.982 16 D CA 1.326 55.201 54.000 -0.209 0.000 0.828 16 D CB -0.239 40.462 40.800 -0.165 0.000 0.967 16 D HN 0.425 nan 8.370 nan 0.000 0.464 17 I N 0.815 121.249 120.570 -0.227 0.000 2.179 17 I HA -0.256 4.015 4.170 0.169 0.000 0.242 17 I C 2.508 178.368 176.117 -0.428 0.000 1.088 17 I CA 0.555 61.612 61.300 -0.403 0.000 1.357 17 I CB -0.135 37.666 38.000 -0.332 0.000 1.051 17 I HN -0.021 nan 8.210 nan 0.000 0.409 18 L N 1.041 122.099 121.223 -0.275 0.000 2.046 18 L HA -0.219 4.222 4.340 0.169 0.000 0.208 18 L C 2.665 179.414 176.870 -0.201 0.000 1.077 18 L CA 1.773 56.479 54.840 -0.224 0.000 0.747 18 L CB -0.643 41.324 42.059 -0.153 0.000 0.896 18 L HN 0.116 nan 8.230 nan 0.000 0.432 19 R N -0.668 119.716 120.500 -0.192 0.000 2.091 19 R HA -0.181 4.260 4.340 0.169 0.000 0.238 19 R C 2.237 178.451 176.300 -0.144 0.000 1.136 19 R CA 2.085 58.085 56.100 -0.167 0.000 0.959 19 R CB -0.408 29.759 30.300 -0.222 0.000 0.856 19 R HN 0.465 nan 8.270 nan 0.000 0.437 20 L N 0.244 121.376 121.223 -0.152 0.000 2.109 20 L HA -0.107 4.334 4.340 0.169 0.000 0.207 20 L C 2.436 179.223 176.870 -0.138 0.000 1.086 20 L CA 0.875 55.688 54.840 -0.046 0.000 0.760 20 L CB -0.281 41.879 42.059 0.168 0.000 0.910 20 L HN 0.235 nan 8.230 nan 0.000 0.437 21 I N -0.016 120.415 120.570 -0.231 0.000 2.163 21 I HA -0.333 3.938 4.170 0.169 0.000 0.243 21 I C 2.513 178.531 176.117 -0.164 0.000 1.085 21 I CA 1.536 62.735 61.300 -0.168 0.000 1.347 21 I CB -0.283 37.588 38.000 -0.216 0.000 1.044 21 I HN 0.201 nan 8.210 nan 0.000 0.408 22 K N 0.372 120.678 120.400 -0.155 0.000 2.147 22 K HA -0.180 4.241 4.320 0.169 0.000 0.205 22 K C 1.992 178.508 176.600 -0.139 0.000 1.049 22 K CA 1.255 57.468 56.287 -0.122 0.000 0.936 22 K CB -0.107 32.337 32.500 -0.093 0.000 0.722 22 K HN 0.388 nan 8.250 nan 0.000 0.446 23 E N 0.612 120.698 120.200 -0.190 0.000 2.152 23 E HA -0.164 4.287 4.350 0.169 0.000 0.192 23 E C 1.929 178.240 176.600 -0.483 0.000 0.983 23 E CA 0.540 56.807 56.400 -0.222 0.000 0.818 23 E CB 0.020 29.656 29.700 -0.107 0.000 0.758 23 E HN 0.099 nan 8.360 nan 0.000 0.467 24 L N 1.019 121.759 121.223 -0.805 0.000 2.046 24 L HA -0.106 4.335 4.340 0.169 0.000 0.208 24 L C 2.152 178.889 176.870 -0.221 0.000 1.077 24 L CA 2.008 56.396 54.840 -0.754 0.000 0.747 24 L CB -0.668 41.067 42.059 -0.540 0.000 0.896 24 L HN -0.005 nan 8.230 nan 0.000 0.432 25 A N -0.486 122.241 122.820 -0.155 0.000 1.858 25 A HA -0.256 4.165 4.320 0.169 0.000 0.216 25 A C 2.413 179.971 177.584 -0.043 0.000 1.190 25 A CA 1.991 53.988 52.037 -0.066 0.000 0.617 25 A CB -0.660 18.304 19.000 -0.060 0.000 0.827 25 A HN 0.463 nan 8.150 nan 0.000 0.443 26 K N -2.055 118.317 120.400 -0.047 0.000 2.218 26 K HA -0.189 4.233 4.320 0.169 0.000 0.205 26 K C 1.799 178.391 176.600 -0.014 0.000 1.046 26 K CA 1.762 58.035 56.287 -0.023 0.000 0.933 26 K CB -0.302 32.193 32.500 -0.008 0.000 0.728 26 K HN 0.678 nan 8.250 nan 0.000 0.454 27 Y N 1.690 121.915 120.300 -0.125 0.000 2.153 27 Y HA -0.101 4.551 4.550 0.170 0.000 0.289 27 Y C 0.630 176.375 175.900 -0.259 0.000 1.119 27 Y CA 0.851 58.880 58.100 -0.117 0.000 1.116 27 Y CB 0.023 38.476 38.460 -0.011 0.000 1.004 27 Y HN 0.055 nan 8.280 nan 0.000 0.501 28 E N -0.712 119.503 120.200 0.024 0.000 2.404 28 E HA -0.097 4.354 4.350 0.169 0.000 0.261 28 E C 0.107 176.578 176.600 -0.216 0.000 1.074 28 E CA -0.050 56.272 56.400 -0.131 0.000 0.917 28 E CB 0.298 30.048 29.700 0.083 0.000 0.965 28 E HN 0.552 nan 8.360 nan 0.000 0.433 29 Y N 1.255 121.582 120.300 0.045 0.000 2.263 29 Y HA -0.059 4.592 4.550 0.169 0.000 0.292 29 Y C 1.243 177.123 175.900 -0.034 0.000 1.130 29 Y CA 0.131 58.193 58.100 -0.063 0.000 1.179 29 Y CB 0.023 38.369 38.460 -0.190 0.000 0.998 29 Y HN 0.358 nan 8.280 nan 0.000 0.532 30 M N 0.888 120.578 119.600 0.151 0.000 2.240 30 M HA -0.069 4.512 4.480 0.169 0.000 0.317 30 M C 0.346 176.679 176.300 0.055 0.000 1.087 30 M CA 0.669 56.025 55.300 0.094 0.000 1.176 30 M CB 0.213 32.878 32.600 0.108 0.000 1.439 30 M HN 0.214 nan 8.290 nan 0.000 0.452 31 E N 0.846 121.068 120.200 0.037 0.000 3.105 31 E HA 0.144 4.595 4.350 0.169 0.000 0.219 31 E C -0.563 176.045 176.600 0.014 0.000 1.064 31 E CA -0.099 56.313 56.400 0.019 0.000 1.342 31 E CB 0.447 30.155 29.700 0.012 0.000 1.295 31 E HN 0.596 nan 8.360 nan 0.000 0.438 32 E N 1.024 121.235 120.200 0.019 0.000 2.366 32 E HA 0.024 4.476 4.350 0.169 0.000 0.266 32 E C -0.376 176.224 176.600 0.000 0.000 1.051 32 E CA -0.308 56.100 56.400 0.012 0.000 0.884 32 E CB 0.669 30.381 29.700 0.020 0.000 1.006 32 E HN 0.287 nan 8.360 nan 0.000 0.417 33 Q N 1.370 121.167 119.800 -0.006 0.000 2.235 33 Q HA 0.407 4.848 4.340 0.169 0.000 0.256 33 Q C -1.142 174.845 176.000 -0.021 0.000 0.951 33 Q CA -0.978 54.816 55.803 -0.015 0.000 0.890 33 Q CB 1.648 30.378 28.738 -0.015 0.000 1.279 33 Q HN 0.267 nan 8.270 nan 0.000 0.444 34 V N 4.711 124.606 119.914 -0.032 0.000 2.403 34 V HA -0.015 4.207 4.120 0.169 0.000 0.265 34 V C 0.652 176.721 176.094 -0.041 0.000 1.034 34 V CA 0.068 62.343 62.300 -0.042 0.000 1.036 34 V CB -0.060 31.728 31.823 -0.058 0.000 1.032 34 V HN 0.842 nan 8.190 nan 0.000 0.478 35 I N 4.614 125.161 120.570 -0.039 0.000 2.852 35 I HA 0.040 4.311 4.170 0.169 0.000 0.264 35 I C 1.242 177.332 176.117 -0.045 0.000 1.179 35 I CA 0.659 61.937 61.300 -0.037 0.000 1.480 35 I CB 0.058 38.038 38.000 -0.033 0.000 1.111 35 I HN 0.409 nan 8.210 nan 0.000 0.441 36 L N 1.718 122.908 121.223 -0.055 0.000 2.559 36 L HA -0.038 4.403 4.340 0.169 0.000 0.282 36 L C 0.708 177.542 176.870 -0.061 0.000 1.232 36 L CA 0.899 55.700 54.840 -0.065 0.000 0.885 36 L CB -0.182 41.824 42.059 -0.088 0.000 1.131 36 L HN 0.332 nan 8.230 nan 0.000 0.498 37 T N -0.537 113.987 114.554 -0.050 0.000 2.949 37 T HA 0.212 4.664 4.350 0.169 0.000 0.287 37 T C 0.845 175.521 174.700 -0.040 0.000 1.034 37 T CA -0.764 61.310 62.100 -0.043 0.000 1.018 37 T CB 1.833 70.683 68.868 -0.031 0.000 1.135 37 T HN 0.670 nan 8.240 nan 0.000 0.532 38 E N 0.366 120.543 120.200 -0.038 0.000 2.118 38 E HA -0.197 4.254 4.350 0.169 0.000 0.195 38 E C 1.978 178.578 176.600 -0.001 0.000 0.992 38 E CA 1.258 57.640 56.400 -0.030 0.000 0.804 38 E CB -0.046 29.631 29.700 -0.039 0.000 0.741 38 E HN 0.729 nan 8.360 nan 0.000 0.458 39 K N 0.380 120.779 120.400 -0.001 0.000 2.026 39 K HA -0.198 4.223 4.320 0.169 0.000 0.208 39 K C 1.718 178.338 176.600 0.032 0.000 1.048 39 K CA 1.912 58.207 56.287 0.014 0.000 0.929 39 K CB -0.026 32.476 32.500 0.003 0.000 0.713 39 K HN 0.094 nan 8.250 nan 0.000 0.439 40 D N 1.068 121.478 120.400 0.016 0.000 2.126 40 D HA -0.238 4.503 4.640 0.169 0.000 0.190 40 D C 2.009 178.354 176.300 0.076 0.000 1.001 40 D CA 1.313 55.325 54.000 0.020 0.000 0.841 40 D CB -0.362 40.428 40.800 -0.017 0.000 0.949 40 D HN 0.256 nan 8.370 nan 0.000 0.446 41 L N 0.120 121.388 121.223 0.075 0.000 2.079 41 L HA -0.189 4.252 4.340 0.169 0.000 0.210 41 L C 2.602 179.674 176.870 0.337 0.000 1.081 41 L CA 0.687 55.636 54.840 0.182 0.000 0.752 41 L CB -0.268 41.839 42.059 0.080 0.000 0.896 41 L HN 0.061 nan 8.230 nan 0.000 0.433 42 L N -0.891 120.465 121.223 0.221 0.000 2.023 42 L HA -0.183 4.259 4.340 0.169 0.000 0.205 42 L C 2.493 179.489 176.870 0.210 0.000 1.073 42 L CA 1.188 56.176 54.840 0.246 0.000 0.745 42 L CB -0.450 41.676 42.059 0.110 0.000 0.900 42 L HN 0.191 nan 8.230 nan 0.000 0.435 43 E N 0.142 120.421 120.200 0.132 0.000 2.049 43 E HA -0.256 4.196 4.350 0.169 0.000 0.198 43 E C 1.685 178.351 176.600 0.111 0.000 1.007 43 E CA 1.695 58.156 56.400 0.100 0.000 0.809 43 E CB -0.071 29.668 29.700 0.065 0.000 0.749 43 E HN 0.454 nan 8.360 nan 0.000 0.450 44 D N -1.232 119.255 120.400 0.146 0.000 2.277 44 D HA -0.036 4.705 4.640 0.169 0.000 0.208 44 D C 1.634 177.925 176.300 -0.015 0.000 0.962 44 D CA 1.024 55.144 54.000 0.199 0.000 0.865 44 D CB 0.113 41.056 40.800 0.238 0.000 0.939 44 D HN 0.275 nan 8.370 nan 0.000 0.510 45 G N -1.566 107.113 108.800 -0.200 0.000 2.781 45 G HA2 0.060 4.122 3.960 0.169 0.000 0.208 45 G HA3 0.060 4.122 3.960 0.169 0.000 0.208 45 G C 0.734 174.990 174.900 -1.073 0.000 1.099 45 G CA -0.198 44.269 45.100 -1.054 0.000 0.776 45 G HN 0.141 nan 8.290 nan 0.000 0.532 46 F N 0.645 120.499 119.950 -0.161 0.000 2.838 46 F HA 0.376 5.015 4.527 0.187 0.000 0.329 46 F C 1.727 177.494 175.800 -0.054 0.000 1.116 46 F CA -0.562 57.380 58.000 -0.097 0.000 1.155 46 F CB 0.949 39.917 39.000 -0.052 0.000 1.106 46 F HN 0.161 nan 8.300 nan 0.000 0.538 47 G N 0.342 109.168 108.800 0.042 0.000 2.873 47 G HA2 0.089 4.150 3.960 0.169 0.000 0.170 47 G HA3 0.089 4.150 3.960 0.169 0.000 0.170 47 G C 1.029 175.921 174.900 -0.012 0.000 1.608 47 G CA -0.006 45.115 45.100 0.034 0.000 1.084 47 G HN 0.181 nan 8.290 nan 0.000 0.563 48 E N -0.170 120.029 120.200 -0.002 0.000 2.011 48 E HA -0.052 4.399 4.350 0.169 0.000 0.191 48 E C 0.424 177.008 176.600 -0.027 0.000 0.980 48 E CA 0.593 56.992 56.400 -0.000 0.000 0.814 48 E CB -0.180 29.540 29.700 0.033 0.000 0.775 48 E HN 0.443 nan 8.360 nan 0.000 0.454 49 H N 2.271 121.216 119.070 -0.208 0.000 2.519 49 H HA 0.234 4.879 4.556 0.147 0.000 0.316 49 H C -2.625 172.324 175.328 -0.633 0.000 1.065 49 H CA -3.286 52.524 56.048 -0.397 0.000 1.264 49 H CB 0.969 30.460 29.762 -0.452 0.000 1.413 49 H HN -0.162 nan 8.280 nan 0.000 0.465 50 P HA 0.095 nan 4.420 nan 0.000 0.287 50 P C -0.175 176.523 177.300 -1.003 0.000 1.294 50 P CA -0.178 62.455 63.100 -0.779 0.000 0.776 50 P CB 0.342 31.607 31.700 -0.725 0.000 0.889 51 F N 2.126 121.698 119.950 -0.631 0.000 2.743 51 F HA 0.106 4.733 4.527 0.168 0.000 0.297 51 F C 0.970 176.634 175.800 -0.227 0.000 1.131 51 F CA 0.356 58.100 58.000 -0.426 0.000 1.426 51 F CB -0.191 38.616 39.000 -0.322 0.000 1.116 51 F HN 0.308 nan 8.300 nan 0.000 0.583 52 Y N -2.642 117.490 120.300 -0.281 0.000 2.625 52 Y HA 0.702 5.347 4.550 0.158 0.000 0.338 52 Y C -1.512 173.986 175.900 -0.669 0.000 1.123 52 Y CA -2.112 55.845 58.100 -0.238 0.000 1.046 52 Y CB 0.729 39.151 38.460 -0.062 0.000 1.299 52 Y HN -0.106 nan 8.280 nan 0.000 0.464 53 H N 0.184 119.011 119.070 -0.406 0.000 2.600 53 H HA 0.711 5.355 4.556 0.146 0.000 0.357 53 H C -1.250 173.858 175.328 -0.368 0.000 1.106 53 H CA -0.779 54.892 56.048 -0.628 0.000 1.193 53 H CB 1.803 30.960 29.762 -1.008 0.000 1.594 53 H HN 0.974 nan 8.280 nan 0.000 0.526 54 C N 3.580 122.954 119.300 0.123 0.000 2.456 54 C HA 0.512 5.073 4.460 0.169 0.000 0.325 54 C C -0.073 175.118 174.990 0.335 0.000 1.217 54 C CA -0.825 58.379 59.018 0.310 0.000 1.687 54 C CB 0.348 28.325 27.740 0.395 0.000 2.270 54 C HN 0.617 nan 8.230 nan 0.000 0.499 55 L N 2.667 124.113 121.223 0.372 0.000 2.343 55 L HA 0.777 5.218 4.340 0.169 0.000 0.275 55 L C -0.288 176.739 176.870 0.261 0.000 1.056 55 L CA -0.472 54.538 54.840 0.284 0.000 0.804 55 L CB 1.228 43.413 42.059 0.210 0.000 1.203 55 L HN 0.305 nan 8.230 nan 0.000 0.440 56 V N 1.401 121.438 119.914 0.205 0.000 2.656 56 V HA 0.639 4.860 4.120 0.169 0.000 0.307 56 V C -0.302 175.874 176.094 0.137 0.000 1.051 56 V CA -0.553 61.858 62.300 0.186 0.000 0.893 56 V CB 2.082 34.002 31.823 0.162 0.000 0.999 56 V HN 0.844 nan 8.190 nan 0.000 0.426 57 A N 4.168 127.054 122.820 0.110 0.000 2.252 57 A HA 0.727 5.148 4.320 0.169 0.000 0.309 57 A C -0.309 177.325 177.584 0.084 0.000 1.285 57 A CA -0.334 51.752 52.037 0.081 0.000 0.900 57 A CB 0.436 19.423 19.000 -0.021 0.000 1.157 57 A HN 0.841 nan 8.150 nan 0.000 0.536 58 E N 2.196 122.483 120.200 0.144 0.000 2.176 58 E HA 0.538 4.989 4.350 0.169 0.000 0.267 58 E C -0.644 176.084 176.600 0.213 0.000 0.893 58 E CA -0.668 55.816 56.400 0.139 0.000 0.761 58 E CB 1.620 31.398 29.700 0.130 0.000 1.133 58 E HN 0.656 nan 8.360 nan 0.000 0.409 59 V N 1.829 121.881 119.914 0.230 0.000 2.850 59 V HA 0.744 4.966 4.120 0.169 0.000 0.315 59 V C -2.480 173.891 176.094 0.463 0.000 1.064 59 V CA -2.223 60.280 62.300 0.339 0.000 0.979 59 V CB 1.131 33.166 31.823 0.353 0.000 1.039 59 V HN 0.624 nan 8.190 nan 0.000 0.452 60 P HA 0.292 nan 4.420 nan 0.000 0.278 60 P C 0.486 177.715 177.300 -0.119 0.000 1.266 60 P CA -0.656 62.570 63.100 0.211 0.000 0.807 60 P CB 1.073 32.836 31.700 0.104 0.000 1.094 61 K N 0.871 120.863 120.400 -0.680 0.000 2.144 61 K HA -0.246 4.175 4.320 0.169 0.000 0.209 61 K C 1.535 177.642 176.600 -0.822 0.000 1.047 61 K CA 2.195 57.521 56.287 -1.601 0.000 0.927 61 K CB -0.172 31.605 32.500 -1.204 0.000 0.716 61 K HN 0.440 nan 8.250 nan 0.000 0.454 62 E N -0.759 119.155 120.200 -0.476 0.000 2.097 62 E HA -0.216 4.235 4.350 0.169 0.000 0.196 62 E C 1.341 177.761 176.600 -0.300 0.000 1.000 62 E CA 1.772 57.926 56.400 -0.410 0.000 0.804 62 E CB -0.334 29.038 29.700 -0.546 0.000 0.740 62 E HN 0.623 nan 8.360 nan 0.000 0.454 63 H N -1.381 117.732 119.070 0.071 0.000 2.529 63 H HA 0.084 4.741 4.556 0.169 0.000 0.277 63 H C -0.338 175.258 175.328 0.447 0.000 1.004 63 H CA -0.917 55.279 56.048 0.247 0.000 1.167 63 H CB 0.082 30.007 29.762 0.272 0.000 1.445 63 H HN 0.057 nan 8.280 nan 0.000 0.554 64 W N 2.789 124.206 121.300 0.196 0.000 2.253 64 W HA -0.025 4.737 4.660 0.170 0.000 0.348 64 W C 1.158 177.792 176.519 0.192 0.000 1.267 64 W CA -0.468 56.964 57.345 0.146 0.000 1.298 64 W CB 0.078 29.578 29.460 0.068 0.000 1.181 64 W HN 0.075 nan 8.180 nan 0.000 0.585 65 T N 0.184 114.944 114.554 0.343 0.000 2.701 65 T HA 0.092 4.544 4.350 0.169 0.000 0.303 65 T C -1.114 173.709 174.700 0.204 0.000 1.030 65 T CA -0.893 61.386 62.100 0.298 0.000 1.010 65 T CB 0.468 69.478 68.868 0.237 0.000 1.007 65 T HN 0.314 nan 8.240 nan 0.000 0.532 66 P HA -0.038 nan 4.420 nan 0.000 0.223 66 P C 0.682 178.007 177.300 0.042 0.000 1.144 66 P CA 0.999 64.165 63.100 0.109 0.000 0.783 66 P CB 0.163 31.930 31.700 0.112 0.000 0.771 67 E N -1.208 118.973 120.200 -0.031 0.000 2.558 67 E HA 0.250 4.701 4.350 0.169 0.000 0.205 67 E C 1.144 177.464 176.600 -0.465 0.000 1.006 67 E CA 0.136 56.416 56.400 -0.200 0.000 0.961 67 E CB -0.030 29.585 29.700 -0.143 0.000 1.044 67 E HN 0.238 nan 8.360 nan 0.000 0.465 68 G N 1.855 110.510 108.800 -0.241 0.000 2.147 68 G HA2 -0.265 3.796 3.960 0.169 0.000 0.244 68 G HA3 -0.265 3.796 3.960 0.169 0.000 0.244 68 G C -0.196 174.448 174.900 -0.426 0.000 1.005 68 G CA 0.209 45.229 45.100 -0.134 0.000 0.713 68 G HN 0.438 nan 8.290 nan 0.000 0.515 69 H N -0.111 118.835 119.070 -0.208 0.000 2.487 69 H HA 0.541 5.200 4.556 0.170 0.000 0.333 69 H C 1.489 176.445 175.328 -0.620 0.000 1.114 69 H CA -0.016 55.789 56.048 -0.406 0.000 1.310 69 H CB 1.614 31.251 29.762 -0.209 0.000 1.462 69 H HN 0.254 nan 8.280 nan 0.000 0.516 70 S N 2.288 117.581 115.700 -0.679 0.000 2.517 70 S HA 0.121 4.692 4.470 0.169 0.000 0.214 70 S C 0.516 175.012 174.600 -0.174 0.000 0.991 70 S CA -0.118 57.735 58.200 -0.579 0.000 0.906 70 S CB 0.382 63.243 63.200 -0.565 0.000 0.789 70 S HN 0.357 nan 8.310 nan 0.000 0.513 71 I N 3.604 124.081 120.570 -0.155 0.000 2.304 71 I HA 0.271 4.542 4.170 0.169 0.000 0.291 71 I C 0.871 176.923 176.117 -0.108 0.000 1.018 71 I CA -0.393 60.855 61.300 -0.087 0.000 1.260 71 I CB 1.336 39.295 38.000 -0.069 0.000 1.390 71 I HN 0.232 nan 8.210 nan 0.000 0.475 72 V N 2.759 122.598 119.914 -0.125 0.000 3.432 72 V HA 0.683 4.904 4.120 0.169 0.000 0.298 72 V C 0.469 176.523 176.094 -0.066 0.000 1.464 72 V CA 0.177 62.346 62.300 -0.219 0.000 1.046 72 V CB 0.516 31.977 31.823 -0.604 0.000 0.887 72 V HN 0.766 nan 8.190 nan 0.000 0.441 73 G N 0.539 109.363 108.800 0.039 0.000 2.646 73 G HA2 0.674 4.735 3.960 0.169 0.000 0.291 73 G HA3 0.674 4.735 3.960 0.169 0.000 0.291 73 G C -1.624 173.438 174.900 0.270 0.000 1.445 73 G CA -0.274 44.895 45.100 0.114 0.000 0.814 73 G HN 0.956 nan 8.290 nan 0.000 0.495 74 F N -0.909 119.115 119.950 0.123 0.000 2.693 74 F HA 0.890 5.513 4.527 0.160 0.000 0.309 74 F C -0.686 175.234 175.800 0.199 0.000 1.129 74 F CA -1.202 56.879 58.000 0.135 0.000 0.948 74 F CB 1.436 40.511 39.000 0.125 0.000 1.315 74 F HN 1.059 nan 8.300 nan 0.000 0.447 75 A N 3.807 126.713 122.820 0.144 0.000 2.386 75 A HA 0.773 5.194 4.320 0.169 0.000 0.311 75 A C -1.425 176.395 177.584 0.393 0.000 1.068 75 A CA -0.792 51.301 52.037 0.093 0.000 0.743 75 A CB 1.740 20.752 19.000 0.019 0.000 1.258 75 A HN 1.063 nan 8.150 nan 0.000 0.429 76 M N 3.152 122.972 119.600 0.366 0.000 2.227 76 M HA 0.694 5.275 4.480 0.169 0.000 0.335 76 M C -1.593 174.886 176.300 0.299 0.000 1.053 76 M CA -0.610 54.917 55.300 0.379 0.000 0.973 76 M CB 1.215 34.057 32.600 0.404 0.000 1.623 76 M HN 0.856 nan 8.290 nan 0.000 0.434 77 Y N 3.297 123.697 120.300 0.165 0.000 2.644 77 Y HA 0.850 5.423 4.550 0.037 0.000 0.338 77 Y C -1.991 173.939 175.900 0.050 0.000 1.119 77 Y CA -1.177 56.889 58.100 -0.058 0.000 1.060 77 Y CB 0.990 39.358 38.460 -0.152 0.000 1.294 77 Y HN 0.720 nan 8.280 nan 0.000 0.472 78 Y N -1.480 118.920 120.300 0.166 0.000 2.764 78 Y HA 0.771 5.383 4.550 0.104 0.000 0.331 78 Y C -2.188 173.666 175.900 -0.077 0.000 1.280 78 Y CA -2.617 55.493 58.100 0.016 0.000 1.065 78 Y CB 0.950 39.483 38.460 0.121 0.000 1.319 78 Y HN 0.489 nan 8.280 nan 0.000 0.453 79 F N 1.078 121.351 119.950 0.538 0.000 2.443 79 F HA 0.727 5.449 4.527 0.325 0.000 0.335 79 F C 0.482 176.500 175.800 0.362 0.000 1.104 79 F CA -0.444 57.775 58.000 0.365 0.000 1.013 79 F CB 2.160 41.322 39.000 0.269 0.000 1.136 79 F HN 0.732 nan 8.300 nan 0.000 0.470 80 T N -0.933 113.899 114.554 0.463 0.000 2.807 80 T HA 0.665 5.116 4.350 0.169 0.000 0.277 80 T C -1.776 173.121 174.700 0.328 0.000 1.006 80 T CA -0.862 61.442 62.100 0.339 0.000 1.006 80 T CB 1.918 70.932 68.868 0.243 0.000 1.274 80 T HN 0.447 nan 8.240 nan 0.000 0.569 81 Y N -0.177 120.176 120.300 0.089 0.000 2.504 81 Y HA 0.533 5.164 4.550 0.135 0.000 0.344 81 Y C -1.459 174.467 175.900 0.044 0.000 1.023 81 Y CA -0.904 57.234 58.100 0.063 0.000 1.020 81 Y CB 2.118 40.615 38.460 0.062 0.000 1.282 81 Y HN 0.875 nan 8.280 nan 0.000 0.454 82 D N 6.092 126.344 120.400 -0.248 0.000 2.502 82 D HA 0.335 5.076 4.640 0.169 0.000 0.249 82 D C -2.255 174.040 176.300 -0.009 0.000 1.092 82 D CA -2.235 51.728 54.000 -0.062 0.000 0.839 82 D CB 3.004 43.751 40.800 -0.088 0.000 1.264 82 D HN 0.267 nan 8.370 nan 0.000 0.511 83 P HA 0.005 nan 4.420 nan 0.000 0.226 83 P C 1.324 178.661 177.300 0.062 0.000 1.153 83 P CA 0.601 63.803 63.100 0.171 0.000 0.777 83 P CB 0.272 32.048 31.700 0.126 0.000 0.794 84 W N -0.879 120.397 121.300 -0.040 0.000 2.494 84 W HA 0.237 4.993 4.660 0.160 0.000 0.286 84 W C 1.685 178.168 176.519 -0.060 0.000 1.218 84 W CA 0.464 57.792 57.345 -0.029 0.000 1.313 84 W CB 0.185 29.639 29.460 -0.010 0.000 1.105 84 W HN -0.130 nan 8.180 nan 0.000 0.561 85 I N -0.993 119.643 120.570 0.110 0.000 4.390 85 I HA 0.233 4.505 4.170 0.169 0.000 0.334 85 I C 0.796 176.819 176.117 -0.158 0.000 1.379 85 I CA 0.752 62.053 61.300 0.000 0.000 1.197 85 I CB -0.172 37.854 38.000 0.044 0.000 1.396 85 I HN 0.039 nan 8.210 nan 0.000 0.511 86 G N 2.021 110.584 108.800 -0.396 0.000 2.498 86 G HA2 -0.283 3.778 3.960 0.169 0.000 0.245 86 G HA3 -0.283 3.778 3.960 0.169 0.000 0.245 86 G C -0.207 174.204 174.900 -0.814 0.000 1.204 86 G CA -0.191 44.422 45.100 -0.813 0.000 0.933 86 G HN 0.311 nan 8.290 nan 0.000 0.574 87 K N 0.493 120.673 120.400 -0.367 0.000 2.401 87 K HA 0.450 4.871 4.320 0.169 0.000 0.278 87 K C -0.040 176.553 176.600 -0.012 0.000 1.018 87 K CA 0.195 56.459 56.287 -0.038 0.000 0.981 87 K CB -0.185 32.366 32.500 0.085 0.000 0.933 87 K HN 0.438 nan 8.250 nan 0.000 0.477 88 L N 4.289 125.563 121.223 0.085 0.000 2.354 88 L HA 0.454 4.895 4.340 0.169 0.000 0.264 88 L C -0.315 176.700 176.870 0.242 0.000 1.008 88 L CA -1.050 53.836 54.840 0.077 0.000 0.819 88 L CB 1.675 43.672 42.059 -0.104 0.000 1.339 88 L HN 0.503 nan 8.230 nan 0.000 0.420 89 L N 1.874 123.210 121.223 0.188 0.000 2.305 89 L HA 0.360 4.801 4.340 0.169 0.000 0.281 89 L C -1.426 175.504 176.870 0.100 0.000 1.085 89 L CA -0.305 54.623 54.840 0.145 0.000 0.813 89 L CB 1.042 43.130 42.059 0.049 0.000 1.157 89 L HN 0.565 nan 8.230 nan 0.000 0.436 90 Y N 5.305 125.553 120.300 -0.087 0.000 2.328 90 Y HA 0.332 4.952 4.550 0.117 0.000 0.336 90 Y C -0.589 175.159 175.900 -0.253 0.000 0.960 90 Y CA -0.789 57.223 58.100 -0.147 0.000 1.134 90 Y CB 1.666 39.990 38.460 -0.226 0.000 1.166 90 Y HN 0.506 nan 8.280 nan 0.000 0.464 91 L N 6.113 127.128 121.223 -0.348 0.000 2.261 91 L HA 0.342 4.784 4.340 0.169 0.000 0.289 91 L C 0.658 177.442 176.870 -0.143 0.000 1.059 91 L CA 0.241 54.968 54.840 -0.188 0.000 0.816 91 L CB 1.040 42.971 42.059 -0.213 0.000 1.191 91 L HN 0.822 nan 8.230 nan 0.000 0.431 92 E N 2.892 123.126 120.200 0.058 0.000 2.060 92 E HA 0.087 4.538 4.350 0.169 0.000 0.189 92 E C -0.362 176.343 176.600 0.174 0.000 0.974 92 E CA 1.000 57.544 56.400 0.240 0.000 0.808 92 E CB 0.375 30.297 29.700 0.369 0.000 0.768 92 E HN 0.744 nan 8.360 nan 0.000 0.453 93 D N -1.981 118.504 120.400 0.142 0.000 2.683 93 D HA 0.231 4.973 4.640 0.169 0.000 0.246 93 D C -1.463 174.842 176.300 0.008 0.000 1.238 93 D CA -0.461 53.571 54.000 0.053 0.000 0.759 93 D CB 1.100 41.948 40.800 0.080 0.000 1.349 93 D HN 0.055 nan 8.370 nan 0.000 0.426 94 F N 0.355 120.139 119.950 -0.277 0.000 2.645 94 F HA 0.846 5.472 4.527 0.164 0.000 0.310 94 F C -2.102 173.483 175.800 -0.359 0.000 1.102 94 F CA -1.020 56.679 58.000 -0.501 0.000 0.952 94 F CB 1.745 40.531 39.000 -0.357 0.000 1.326 94 F HN 0.189 nan 8.300 nan 0.000 0.456 95 F N 2.237 121.889 119.950 -0.497 0.000 2.628 95 F HA 0.758 5.384 4.527 0.165 0.000 0.309 95 F C -2.156 173.550 175.800 -0.157 0.000 1.108 95 F CA -0.880 56.896 58.000 -0.373 0.000 0.971 95 F CB 2.090 40.923 39.000 -0.279 0.000 1.279 95 F HN 0.547 nan 8.300 nan 0.000 0.441 96 V N 6.406 125.804 119.914 -0.859 0.000 2.588 96 V HA 0.392 4.613 4.120 0.169 0.000 0.304 96 V C 0.059 175.629 176.094 -0.872 0.000 1.042 96 V CA -0.870 61.088 62.300 -0.569 0.000 0.877 96 V CB 1.930 33.559 31.823 -0.324 0.000 0.996 96 V HN 0.826 nan 8.190 nan 0.000 0.425 97 M N 2.680 122.054 119.600 -0.376 0.000 2.252 97 M HA 0.065 4.647 4.480 0.169 0.000 0.333 97 M C 1.773 178.057 176.300 -0.028 0.000 1.111 97 M CA 0.427 55.663 55.300 -0.107 0.000 1.140 97 M CB 0.811 33.517 32.600 0.177 0.000 1.538 97 M HN 0.969 nan 8.290 nan 0.000 0.448 98 S N 1.169 116.881 115.700 0.021 0.000 2.377 98 S HA -0.217 4.354 4.470 0.169 0.000 0.224 98 S C 1.035 175.652 174.600 0.029 0.000 1.042 98 S CA 1.945 60.155 58.200 0.016 0.000 1.086 98 S CB -0.534 62.717 63.200 0.085 0.000 0.995 98 S HN 0.777 nan 8.310 nan 0.000 0.428 99 D N 0.396 120.840 120.400 0.073 0.000 2.403 99 D HA -0.008 4.734 4.640 0.169 0.000 0.227 99 D C 0.586 176.749 176.300 -0.228 0.000 0.995 99 D CA 0.788 54.740 54.000 -0.081 0.000 0.928 99 D CB -0.346 40.369 40.800 -0.143 0.000 0.887 99 D HN 0.696 nan 8.370 nan 0.000 0.529 100 Y N -0.314 120.053 120.300 0.112 0.000 2.500 100 Y HA 0.251 4.903 4.550 0.170 0.000 0.246 100 Y C 0.829 176.745 175.900 0.025 0.000 1.146 100 Y CA -0.593 57.626 58.100 0.198 0.000 1.230 100 Y CB 0.438 38.952 38.460 0.091 0.000 1.214 100 Y HN -0.294 nan 8.280 nan 0.000 0.526 101 R N 0.211 120.659 120.500 -0.088 0.000 2.694 101 R HA 0.383 4.824 4.340 0.169 0.000 0.268 101 R C 1.112 176.983 176.300 -0.715 0.000 1.061 101 R CA 0.969 56.883 56.100 -0.311 0.000 1.133 101 R CB 0.110 30.245 30.300 -0.275 0.000 1.020 101 R HN 0.407 nan 8.270 nan 0.000 0.475 102 G N 1.085 109.511 108.800 -0.624 0.000 2.131 102 G HA2 -0.254 3.807 3.960 0.169 0.000 0.223 102 G HA3 -0.254 3.807 3.960 0.169 0.000 0.223 102 G C 0.140 174.582 174.900 -0.764 0.000 0.990 102 G CA -0.221 44.455 45.100 -0.706 0.000 0.671 102 G HN 0.602 nan 8.290 nan 0.000 0.521 103 F N -0.146 119.785 119.950 -0.032 0.000 2.772 103 F HA 0.456 5.083 4.527 0.168 0.000 0.316 103 F C 1.762 177.626 175.800 0.107 0.000 1.114 103 F CA 0.113 58.136 58.000 0.038 0.000 1.191 103 F CB 1.168 40.202 39.000 0.056 0.000 1.065 103 F HN 0.730 nan 8.300 nan 0.000 0.534 104 G N 0.839 109.705 108.800 0.110 0.000 2.157 104 G HA2 -0.290 3.771 3.960 0.169 0.000 0.248 104 G HA3 -0.290 3.771 3.960 0.169 0.000 0.248 104 G C 0.991 175.925 174.900 0.056 0.000 0.979 104 G CA 0.473 45.657 45.100 0.140 0.000 0.650 104 G HN 0.392 nan 8.290 nan 0.000 0.529 105 I N 0.961 121.361 120.570 -0.283 0.000 2.113 105 I HA -0.047 4.224 4.170 0.169 0.000 0.238 105 I C 3.086 179.056 176.117 -0.245 0.000 1.070 105 I CA 1.831 62.781 61.300 -0.584 0.000 1.332 105 I CB -0.694 36.897 38.000 -0.683 0.000 1.044 105 I HN 0.257 nan 8.210 nan 0.000 0.402 106 G N 0.236 108.942 108.800 -0.157 0.000 2.513 106 G HA2 -0.285 3.776 3.960 0.169 0.000 0.219 106 G HA3 -0.285 3.776 3.960 0.169 0.000 0.219 106 G C 1.758 176.592 174.900 -0.109 0.000 1.160 106 G CA 1.270 46.336 45.100 -0.057 0.000 0.767 106 G HN 0.380 nan 8.290 nan 0.000 0.571 107 S N 0.447 116.133 115.700 -0.024 0.000 2.359 107 S HA -0.114 4.457 4.470 0.169 0.000 0.224 107 S C 2.211 176.810 174.600 -0.001 0.000 1.035 107 S CA 1.584 59.802 58.200 0.029 0.000 1.018 107 S CB -0.264 62.979 63.200 0.071 0.000 0.876 107 S HN 0.444 nan 8.310 nan 0.000 0.448 108 E N 1.356 121.577 120.200 0.036 0.000 2.110 108 E HA -0.047 4.404 4.350 0.169 0.000 0.193 108 E C 1.784 178.370 176.600 -0.024 0.000 0.988 108 E CA 0.934 57.382 56.400 0.080 0.000 0.804 108 E CB -0.438 29.445 29.700 0.305 0.000 0.745 108 E HN 0.531 nan 8.360 nan 0.000 0.458 109 I N 0.002 120.488 120.570 -0.142 0.000 2.127 109 I HA -0.281 3.990 4.170 0.169 0.000 0.241 109 I C 2.233 178.158 176.117 -0.319 0.000 1.075 109 I CA 0.708 61.840 61.300 -0.280 0.000 1.334 109 I CB -0.275 37.406 38.000 -0.532 0.000 1.040 109 I HN 0.218 nan 8.210 nan 0.000 0.405 110 L N 0.969 121.988 121.223 -0.341 0.000 2.043 110 L HA -0.287 4.154 4.340 0.169 0.000 0.212 110 L C 2.541 179.334 176.870 -0.128 0.000 1.075 110 L CA 1.956 56.663 54.840 -0.221 0.000 0.752 110 L CB -1.036 40.974 42.059 -0.083 0.000 0.891 110 L HN 0.344 nan 8.230 nan 0.000 0.432 111 K N -0.088 120.262 120.400 -0.082 0.000 2.032 111 K HA -0.199 4.222 4.320 0.169 0.000 0.209 111 K C 1.760 178.322 176.600 -0.063 0.000 1.048 111 K CA 1.689 57.947 56.287 -0.050 0.000 0.927 111 K CB -0.033 32.458 32.500 -0.015 0.000 0.712 111 K HN 0.423 nan 8.250 nan 0.000 0.441 112 N N 0.579 119.235 118.700 -0.072 0.000 2.309 112 N HA -0.119 4.722 4.740 0.169 0.000 0.182 112 N C 1.886 177.319 175.510 -0.127 0.000 1.018 112 N CA 0.869 53.877 53.050 -0.069 0.000 0.876 112 N CB 0.013 38.478 38.487 -0.037 0.000 0.972 112 N HN 0.223 nan 8.380 nan 0.000 0.434 113 L N 0.543 121.656 121.223 -0.183 0.000 2.044 113 L HA -0.094 4.347 4.340 0.169 0.000 0.205 113 L C 2.445 179.202 176.870 -0.190 0.000 1.075 113 L CA 0.739 55.420 54.840 -0.264 0.000 0.747 113 L CB -0.427 41.464 42.059 -0.280 0.000 0.903 113 L HN 0.032 nan 8.230 nan 0.000 0.435 114 S N -0.333 115.294 115.700 -0.122 0.000 2.365 114 S HA -0.295 4.276 4.470 0.169 0.000 0.225 114 S C 1.944 176.510 174.600 -0.056 0.000 1.039 114 S CA 1.588 59.746 58.200 -0.071 0.000 1.033 114 S CB -0.299 62.872 63.200 -0.049 0.000 0.887 114 S HN 0.452 nan 8.310 nan 0.000 0.447 115 Q N 0.216 119.982 119.800 -0.057 0.000 2.124 115 Q HA -0.077 4.364 4.340 0.169 0.000 0.202 115 Q C 2.282 178.260 176.000 -0.037 0.000 0.977 115 Q CA 1.357 57.138 55.803 -0.037 0.000 0.850 115 Q CB -0.386 28.336 28.738 -0.027 0.000 0.901 115 Q HN 0.368 nan 8.270 nan 0.000 0.429 116 V N 1.035 120.902 119.914 -0.078 0.000 2.332 116 V HA -0.323 3.898 4.120 0.169 0.000 0.248 116 V C 2.245 178.345 176.094 0.010 0.000 1.055 116 V CA 1.958 64.219 62.300 -0.065 0.000 1.038 116 V CB -0.996 30.665 31.823 -0.271 0.000 0.651 116 V HN 0.442 nan 8.190 nan 0.000 0.450 117 A N -0.765 122.045 122.820 -0.017 0.000 1.930 117 A HA -0.153 4.268 4.320 0.169 0.000 0.217 117 A C 2.218 179.817 177.584 0.024 0.000 1.175 117 A CA 1.768 53.825 52.037 0.033 0.000 0.627 117 A CB -0.375 18.632 19.000 0.011 0.000 0.815 117 A HN 0.409 nan 8.150 nan 0.000 0.443 118 M N -0.753 118.849 119.600 0.003 0.000 2.077 118 M HA -0.073 4.508 4.480 0.169 0.000 0.261 118 M C 2.213 178.512 176.300 -0.001 0.000 1.070 118 M CA 1.684 56.984 55.300 0.001 0.000 1.125 118 M CB -1.375 31.223 32.600 -0.004 0.000 1.339 118 M HN 0.525 nan 8.290 nan 0.000 0.409 119 R N -0.074 120.425 120.500 -0.001 0.000 2.122 119 R HA -0.197 4.244 4.340 0.169 0.000 0.236 119 R C 2.009 178.297 176.300 -0.019 0.000 1.129 119 R CA 2.377 58.474 56.100 -0.005 0.000 0.925 119 R CB -0.442 29.860 30.300 0.004 0.000 0.850 119 R HN 0.413 nan 8.270 nan 0.000 0.431 120 C N 0.639 119.927 119.300 -0.019 0.000 2.525 120 C HA 0.208 4.769 4.460 0.169 0.000 0.279 120 C C 0.355 175.299 174.990 -0.077 0.000 1.437 120 C CA -0.078 58.885 59.018 -0.092 0.000 1.704 120 C CB -1.670 25.954 27.740 -0.193 0.000 1.672 120 C HN 0.586 nan 8.230 nan 0.000 0.582 121 R N -1.383 119.101 120.500 -0.028 0.000 3.261 121 R HA -0.171 4.270 4.340 0.169 0.000 0.257 121 R C -0.544 175.754 176.300 -0.004 0.000 1.014 121 R CA 0.155 56.245 56.100 -0.017 0.000 0.681 121 R CB -2.389 27.896 30.300 -0.026 0.000 1.155 121 R HN 0.542 nan 8.270 nan 0.000 0.424 122 C N 0.253 119.567 119.300 0.023 0.000 2.350 122 C HA 0.262 4.823 4.460 0.169 0.000 0.348 122 C C 2.075 177.082 174.990 0.028 0.000 1.260 122 C CA 0.042 59.087 59.018 0.044 0.000 1.966 122 C CB 1.522 29.328 27.740 0.110 0.000 2.380 122 C HN 0.679 nan 8.230 nan 0.000 0.535 123 S N 1.209 116.917 115.700 0.014 0.000 2.470 123 S HA 0.062 4.633 4.470 0.169 0.000 0.225 123 S C 0.581 175.205 174.600 0.040 0.000 1.006 123 S CA 0.262 58.472 58.200 0.018 0.000 0.934 123 S CB 0.013 63.217 63.200 0.006 0.000 0.778 123 S HN 0.683 nan 8.310 nan 0.000 0.517 124 S N 0.093 115.825 115.700 0.055 0.000 2.607 124 S HA 0.602 5.173 4.470 0.169 0.000 0.273 124 S C -1.404 173.274 174.600 0.130 0.000 1.148 124 S CA -0.797 57.469 58.200 0.111 0.000 0.833 124 S CB 1.798 65.117 63.200 0.197 0.000 1.130 124 S HN 0.476 nan 8.310 nan 0.000 0.470 125 M N 2.869 122.575 119.600 0.175 0.000 2.167 125 M HA 0.457 5.039 4.480 0.169 0.000 0.333 125 M C -1.298 175.183 176.300 0.303 0.000 1.030 125 M CA -0.287 55.122 55.300 0.182 0.000 0.963 125 M CB 0.722 33.387 32.600 0.108 0.000 1.589 125 M HN 0.768 nan 8.290 nan 0.000 0.431 126 H N 4.932 123.992 119.070 -0.017 0.000 2.483 126 H HA 0.744 5.412 4.556 0.186 0.000 0.338 126 H C -1.264 173.827 175.328 -0.394 0.000 1.152 126 H CA -0.477 55.459 56.048 -0.186 0.000 1.264 126 H CB 1.387 31.118 29.762 -0.053 0.000 1.510 126 H HN 0.713 nan 8.280 nan 0.000 0.530 127 F N -1.027 118.610 119.950 -0.523 0.000 2.799 127 F HA 0.403 5.022 4.527 0.153 0.000 0.316 127 F C -2.329 173.283 175.800 -0.313 0.000 1.155 127 F CA -1.289 56.349 58.000 -0.603 0.000 0.916 127 F CB 0.873 39.583 39.000 -0.484 0.000 1.294 127 F HN 0.173 nan 8.300 nan 0.000 0.447 128 L N 2.593 123.792 121.223 -0.041 0.000 2.322 128 L HA 0.848 5.290 4.340 0.169 0.000 0.279 128 L C -0.779 176.096 176.870 0.007 0.000 1.036 128 L CA -1.327 53.491 54.840 -0.037 0.000 0.807 128 L CB 1.735 43.835 42.059 0.067 0.000 1.226 128 L HN 0.562 nan 8.230 nan 0.000 0.433 129 V N 1.589 121.462 119.914 -0.068 0.000 2.656 129 V HA 0.552 4.774 4.120 0.169 0.000 0.307 129 V C 0.202 176.195 176.094 -0.168 0.000 1.051 129 V CA -0.843 61.416 62.300 -0.068 0.000 0.893 129 V CB 1.848 33.662 31.823 -0.015 0.000 0.999 129 V HN 0.869 nan 8.190 nan 0.000 0.426 130 A N 2.810 125.432 122.820 -0.330 0.000 2.450 130 A HA 0.307 4.728 4.320 0.169 0.000 0.255 130 A C 1.303 178.533 177.584 -0.591 0.000 1.096 130 A CA 0.185 51.889 52.037 -0.555 0.000 0.778 130 A CB 0.045 18.406 19.000 -1.065 0.000 1.031 130 A HN 1.079 nan 8.150 nan 0.000 0.494 131 E N 3.006 123.015 120.200 -0.319 0.000 2.209 131 E HA -0.225 4.226 4.350 0.169 0.000 0.196 131 E C 1.089 177.643 176.600 -0.077 0.000 0.993 131 E CA 1.614 57.931 56.400 -0.139 0.000 0.819 131 E CB -0.284 29.407 29.700 -0.015 0.000 0.745 131 E HN 0.968 nan 8.360 nan 0.000 0.477 132 W N 1.031 122.360 121.300 0.048 0.000 2.800 132 W HA 0.179 4.943 4.660 0.172 0.000 0.249 132 W C 0.749 177.298 176.519 0.051 0.000 1.294 132 W CA -0.337 57.030 57.345 0.037 0.000 1.402 132 W CB -0.564 28.908 29.460 0.020 0.000 1.126 132 W HN -0.089 nan 8.180 nan 0.000 0.652 133 N N 2.597 121.188 118.700 -0.183 0.000 3.331 133 N HA -0.014 4.828 4.740 0.169 0.000 0.303 133 N C 1.062 176.574 175.510 0.005 0.000 1.326 133 N CA 0.163 53.148 53.050 -0.110 0.000 1.207 133 N CB -0.123 38.024 38.487 -0.567 0.000 1.477 133 N HN 0.150 nan 8.380 nan 0.000 0.541 134 E N 0.602 120.854 120.200 0.087 0.000 2.160 134 E HA -0.117 4.334 4.350 0.169 0.000 0.195 134 E C -0.973 175.673 176.600 0.075 0.000 0.991 134 E CA 0.929 57.372 56.400 0.071 0.000 0.810 134 E CB -0.092 29.654 29.700 0.077 0.000 0.742 134 E HN 0.449 nan 8.360 nan 0.000 0.466 135 P HA -0.117 nan 4.420 nan 0.000 0.216 135 P C 1.547 178.892 177.300 0.074 0.000 1.153 135 P CA 1.312 64.453 63.100 0.068 0.000 0.848 135 P CB -0.099 31.634 31.700 0.054 0.000 0.787 136 S N -1.219 114.516 115.700 0.058 0.000 2.383 136 S HA -0.100 4.472 4.470 0.169 0.000 0.227 136 S C 1.882 176.635 174.600 0.256 0.000 1.026 136 S CA 0.784 59.039 58.200 0.092 0.000 0.981 136 S CB -1.058 62.177 63.200 0.057 0.000 0.818 136 S HN -0.068 nan 8.310 nan 0.000 0.472 137 I N 2.015 122.694 120.570 0.182 0.000 2.127 137 I HA -0.224 4.048 4.170 0.169 0.000 0.241 137 I C 2.282 178.503 176.117 0.174 0.000 1.075 137 I CA 1.334 62.744 61.300 0.184 0.000 1.334 137 I CB -0.568 37.479 38.000 0.077 0.000 1.040 137 I HN 0.326 nan 8.210 nan 0.000 0.405 138 N N 0.752 119.528 118.700 0.126 0.000 2.188 138 N HA -0.191 4.651 4.740 0.169 0.000 0.184 138 N C 1.764 177.327 175.510 0.088 0.000 1.018 138 N CA 1.184 54.288 53.050 0.091 0.000 0.858 138 N CB -0.604 37.925 38.487 0.071 0.000 0.989 138 N HN 0.313 nan 8.380 nan 0.000 0.426 139 F N 1.098 121.019 119.950 -0.049 0.000 2.043 139 F HA -0.317 4.309 4.527 0.165 0.000 0.297 139 F C 2.047 177.769 175.800 -0.131 0.000 1.118 139 F CA 1.684 59.596 58.000 -0.147 0.000 1.202 139 F CB -0.552 38.272 39.000 -0.294 0.000 0.965 139 F HN 0.025 nan 8.300 nan 0.000 0.482 140 Y N 0.292 120.573 120.300 -0.032 0.000 2.242 140 Y HA -0.181 4.473 4.550 0.174 0.000 0.291 140 Y C 2.439 178.293 175.900 -0.077 0.000 1.137 140 Y CA 1.507 59.563 58.100 -0.073 0.000 1.181 140 Y CB -0.394 38.204 38.460 0.229 0.000 0.989 140 Y HN 0.014 nan 8.280 nan 0.000 0.527 141 K N 0.072 120.536 120.400 0.107 0.000 2.097 141 K HA -0.177 4.244 4.320 0.169 0.000 0.206 141 K C 2.048 178.633 176.600 -0.025 0.000 1.049 141 K CA 1.186 57.494 56.287 0.035 0.000 0.933 141 K CB -0.184 32.335 32.500 0.032 0.000 0.717 141 K HN 0.257 nan 8.250 nan 0.000 0.442 142 R N 0.556 121.009 120.500 -0.077 0.000 2.193 142 R HA -0.063 4.378 4.340 0.169 0.000 0.229 142 R C 1.569 177.788 176.300 -0.133 0.000 1.110 142 R CA 0.986 57.022 56.100 -0.107 0.000 0.988 142 R CB 0.026 30.245 30.300 -0.136 0.000 0.871 142 R HN 0.168 nan 8.270 nan 0.000 0.458 143 R N -0.672 119.726 120.500 -0.169 0.000 2.359 143 R HA 0.122 4.563 4.340 0.169 0.000 0.231 143 R C 0.776 177.051 176.300 -0.041 0.000 0.913 143 R CA 0.606 56.623 56.100 -0.137 0.000 1.075 143 R CB 0.968 31.140 30.300 -0.213 0.000 1.087 143 R HN 0.336 nan 8.270 nan 0.000 0.515 144 G N 0.743 109.530 108.800 -0.022 0.000 2.159 144 G HA2 -0.276 3.785 3.960 0.169 0.000 0.227 144 G HA3 -0.276 3.785 3.960 0.169 0.000 0.227 144 G C 0.265 175.172 174.900 0.012 0.000 0.986 144 G CA -0.066 45.032 45.100 -0.004 0.000 0.651 144 G HN 0.495 nan 8.290 nan 0.000 0.523 145 A N 0.121 122.966 122.820 0.040 0.000 2.445 145 A HA 0.701 5.123 4.320 0.169 0.000 0.242 145 A C 0.756 178.322 177.584 -0.029 0.000 1.075 145 A CA 1.049 53.101 52.037 0.026 0.000 0.777 145 A CB 0.460 19.523 19.000 0.104 0.000 1.013 145 A HN 1.163 nan 8.150 nan 0.000 0.493 146 S N 0.751 116.399 115.700 -0.086 0.000 2.509 146 S HA 0.392 4.963 4.470 0.169 0.000 0.297 146 S C -0.687 173.824 174.600 -0.149 0.000 1.118 146 S CA -0.598 57.545 58.200 -0.096 0.000 1.074 146 S CB 1.417 64.564 63.200 -0.089 0.000 1.038 146 S HN 0.734 nan 8.310 nan 0.000 0.498 147 D N 1.935 122.269 120.400 -0.109 0.000 2.428 147 D HA 0.250 4.991 4.640 0.169 0.000 0.221 147 D C 0.594 176.841 176.300 -0.088 0.000 1.123 147 D CA -0.353 53.577 54.000 -0.116 0.000 0.869 147 D CB 0.362 41.117 40.800 -0.075 0.000 1.032 147 D HN 0.419 nan 8.370 nan 0.000 0.506 148 L N 2.171 123.339 121.223 -0.092 0.000 2.341 148 L HA -0.033 4.408 4.340 0.169 0.000 0.214 148 L C 2.258 179.172 176.870 0.073 0.000 1.115 148 L CA 0.185 55.030 54.840 0.009 0.000 0.820 148 L CB -0.067 42.017 42.059 0.043 0.000 0.944 148 L HN 0.247 nan 8.230 nan 0.000 0.452 149 S N -0.499 115.223 115.700 0.037 0.000 2.355 149 S HA -0.134 4.438 4.470 0.169 0.000 0.222 149 S C 2.231 176.807 174.600 -0.041 0.000 1.031 149 S CA 1.539 59.761 58.200 0.036 0.000 0.993 149 S CB -0.012 63.210 63.200 0.036 0.000 0.859 149 S HN 0.339 nan 8.310 nan 0.000 0.453 150 S N 1.191 116.863 115.700 -0.046 0.000 2.387 150 S HA -0.024 4.547 4.470 0.169 0.000 0.226 150 S C 1.834 176.388 174.600 -0.077 0.000 1.026 150 S CA 0.777 58.943 58.200 -0.056 0.000 0.972 150 S CB -0.172 63.003 63.200 -0.043 0.000 0.814 150 S HN 0.502 nan 8.310 nan 0.000 0.477 151 E N 1.014 121.167 120.200 -0.078 0.000 2.016 151 E HA -0.094 4.357 4.350 0.169 0.000 0.190 151 E C 1.600 178.109 176.600 -0.151 0.000 0.985 151 E CA 1.028 57.373 56.400 -0.091 0.000 0.802 151 E CB -0.044 29.616 29.700 -0.067 0.000 0.762 151 E HN 0.527 nan 8.360 nan 0.000 0.448 152 E N -0.944 119.125 120.200 -0.218 0.000 2.481 152 E HA 0.137 4.588 4.350 0.169 0.000 0.198 152 E C 0.654 176.821 176.600 -0.721 0.000 1.027 152 E CA 0.296 56.423 56.400 -0.455 0.000 0.900 152 E CB 1.089 30.520 29.700 -0.448 0.000 0.993 152 E HN 0.364 nan 8.360 nan 0.000 0.482 153 G N 1.554 110.088 108.800 -0.444 0.000 2.143 153 G HA2 -0.270 3.791 3.960 0.169 0.000 0.248 153 G HA3 -0.270 3.791 3.960 0.169 0.000 0.248 153 G C -0.334 174.398 174.900 -0.279 0.000 0.991 153 G CA -0.135 44.765 45.100 -0.335 0.000 0.689 153 G HN 0.269 nan 8.290 nan 0.000 0.522 154 W N 0.927 122.223 121.300 -0.007 0.000 2.264 154 W HA 0.555 5.324 4.660 0.182 0.000 0.331 154 W C 1.006 177.562 176.519 0.061 0.000 1.364 154 W CA -0.706 56.651 57.345 0.020 0.000 1.253 154 W CB 0.486 29.948 29.460 0.004 0.000 1.215 154 W HN 0.014 nan 8.180 nan 0.000 0.561 155 R N 3.163 123.905 120.500 0.404 0.000 2.637 155 R HA 0.421 4.862 4.340 0.169 0.000 0.291 155 R C -1.067 175.497 176.300 0.441 0.000 0.963 155 R CA -1.583 54.733 56.100 0.360 0.000 0.901 155 R CB 1.757 32.304 30.300 0.412 0.000 1.160 155 R HN 0.390 nan 8.270 nan 0.000 0.457 156 L N 2.953 124.347 121.223 0.285 0.000 2.313 156 L HA 0.355 4.796 4.340 0.169 0.000 0.282 156 L C -1.085 175.926 176.870 0.236 0.000 1.092 156 L CA 0.321 55.313 54.840 0.255 0.000 0.831 156 L CB -0.037 42.109 42.059 0.145 0.000 1.159 156 L HN 0.353 nan 8.230 nan 0.000 0.442 157 F N 4.258 124.245 119.950 0.061 0.000 2.556 157 F HA 0.656 5.283 4.527 0.166 0.000 0.327 157 F C -0.135 175.687 175.800 0.038 0.000 1.059 157 F CA -0.687 57.341 58.000 0.046 0.000 0.953 157 F CB 1.730 40.754 39.000 0.041 0.000 1.227 157 F HN 0.446 nan 8.300 nan 0.000 0.478 158 K N 1.734 122.234 120.400 0.166 0.000 2.498 158 K HA 0.756 5.178 4.320 0.169 0.000 0.254 158 K C -1.903 174.763 176.600 0.110 0.000 0.933 158 K CA -0.614 55.745 56.287 0.120 0.000 0.806 158 K CB 2.168 34.712 32.500 0.074 0.000 1.301 158 K HN 0.605 nan 8.250 nan 0.000 0.432 159 I N 2.459 123.092 120.570 0.106 0.000 2.362 159 I HA 0.183 4.455 4.170 0.169 0.000 0.289 159 I C -0.259 175.943 176.117 0.142 0.000 0.994 159 I CA -0.817 60.550 61.300 0.112 0.000 1.158 159 I CB 1.554 39.612 38.000 0.097 0.000 1.315 159 I HN 0.686 nan 8.210 nan 0.000 0.451 160 D N 5.000 125.531 120.400 0.217 0.000 2.344 160 D HA 0.024 4.765 4.640 0.169 0.000 0.244 160 D C 1.095 177.473 176.300 0.130 0.000 1.134 160 D CA -0.024 54.079 54.000 0.171 0.000 0.930 160 D CB 1.430 42.345 40.800 0.192 0.000 1.175 160 D HN 0.470 nan 8.370 nan 0.000 0.437 161 K N 1.723 122.151 120.400 0.046 0.000 2.127 161 K HA -0.292 4.129 4.320 0.169 0.000 0.212 161 K C 1.621 178.200 176.600 -0.034 0.000 1.050 161 K CA 1.996 58.285 56.287 0.003 0.000 0.929 161 K CB 0.003 32.491 32.500 -0.020 0.000 0.715 161 K HN 0.503 nan 8.250 nan 0.000 0.457 162 E N -0.571 119.563 120.200 -0.110 0.000 2.048 162 E HA -0.261 4.190 4.350 0.169 0.000 0.202 162 E C 1.853 178.285 176.600 -0.279 0.000 1.021 162 E CA 2.097 58.334 56.400 -0.272 0.000 0.825 162 E CB -0.269 29.134 29.700 -0.496 0.000 0.756 162 E HN 0.560 nan 8.360 nan 0.000 0.454 163 Y N 0.165 120.471 120.300 0.010 0.000 2.395 163 Y HA -0.034 4.617 4.550 0.168 0.000 0.293 163 Y C 2.220 178.128 175.900 0.013 0.000 1.123 163 Y CA 0.444 58.553 58.100 0.014 0.000 1.227 163 Y CB -0.031 38.442 38.460 0.022 0.000 1.012 163 Y HN 0.066 nan 8.280 nan 0.000 0.552 164 L N -1.135 120.170 121.223 0.137 0.000 2.093 164 L HA -0.208 4.233 4.340 0.169 0.000 0.208 164 L C 2.078 178.972 176.870 0.040 0.000 1.085 164 L CA 0.451 55.337 54.840 0.078 0.000 0.755 164 L CB -0.504 41.589 42.059 0.056 0.000 0.904 164 L HN 0.229 nan 8.230 nan 0.000 0.435 165 L N 0.253 121.483 121.223 0.012 0.000 1.990 165 L HA -0.253 4.188 4.340 0.169 0.000 0.213 165 L C 2.550 179.422 176.870 0.005 0.000 1.072 165 L CA 1.816 56.653 54.840 -0.006 0.000 0.755 165 L CB -1.010 41.027 42.059 -0.036 0.000 0.889 165 L HN 0.219 nan 8.230 nan 0.000 0.432 166 K N -1.119 119.288 120.400 0.013 0.000 2.001 166 K HA -0.222 4.200 4.320 0.169 0.000 0.214 166 K C 2.063 178.687 176.600 0.039 0.000 1.050 166 K CA 1.776 58.081 56.287 0.031 0.000 0.934 166 K CB -0.339 32.200 32.500 0.065 0.000 0.718 166 K HN 0.264 nan 8.250 nan 0.000 0.443 167 M N 0.418 120.051 119.600 0.055 0.000 2.159 167 M HA -0.123 4.458 4.480 0.169 0.000 0.263 167 M C 2.283 178.601 176.300 0.030 0.000 1.063 167 M CA 1.392 56.719 55.300 0.047 0.000 1.110 167 M CB -0.312 32.322 32.600 0.056 0.000 1.374 167 M HN 0.227 nan 8.290 nan 0.000 0.411 168 A N -0.114 122.721 122.820 0.025 0.000 2.225 168 A HA -0.101 4.321 4.320 0.169 0.000 0.215 168 A C 1.877 179.468 177.584 0.011 0.000 1.164 168 A CA 1.826 53.872 52.037 0.015 0.000 0.710 168 A CB -0.821 18.185 19.000 0.010 0.000 0.780 168 A HN 0.613 nan 8.150 nan 0.000 0.473 169 T N -4.697 109.865 114.554 0.013 0.000 3.130 169 T HA 0.316 4.767 4.350 0.169 0.000 0.288 169 T C 0.259 174.967 174.700 0.013 0.000 0.936 169 T CA 0.081 62.186 62.100 0.010 0.000 0.897 169 T CB 0.122 68.993 68.868 0.005 0.000 1.178 169 T HN 0.206 nan 8.240 nan 0.000 0.543 170 E N 0.000 120.211 120.200 0.018 0.000 2.725 170 E HA 0.000 4.451 4.350 0.169 0.000 0.291 170 E CA 0.000 56.412 56.400 0.020 0.000 0.976 170 E CB 0.000 29.717 29.700 0.029 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440