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 2vek_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 K N 1.514 121.931 120.400 0.029 0.000 2.202 3 K HA 0.517 4.786 4.320 -0.085 0.000 0.264 3 K C -2.079 174.557 176.600 0.061 0.000 1.010 3 K CA -1.538 54.770 56.287 0.036 0.000 0.940 3 K CB 0.158 32.679 32.500 0.035 0.000 0.983 3 K HN 0.497 nan 8.250 nan 0.000 0.475 4 P HA -0.050 nan 4.420 nan 0.000 0.277 4 P C -0.934 176.427 177.300 0.101 0.000 1.276 4 P CA -0.460 62.687 63.100 0.079 0.000 0.788 4 P CB 0.428 32.176 31.700 0.080 0.000 1.114 5 Q N 1.125 120.983 119.800 0.097 0.000 2.269 5 Q HA 0.048 4.337 4.340 -0.085 0.000 0.300 5 Q C -1.867 174.202 176.000 0.114 0.000 1.070 5 Q CA -1.131 54.731 55.803 0.098 0.000 0.957 5 Q CB 0.000 28.788 28.738 0.083 0.000 1.131 5 Q HN 0.247 nan 8.270 nan 0.000 0.377 6 P HA 0.177 nan 4.420 nan 0.000 0.274 6 P C -0.672 176.659 177.300 0.052 0.000 1.246 6 P CA 0.104 63.282 63.100 0.129 0.000 0.795 6 P CB 0.814 32.590 31.700 0.126 0.000 1.006 7 I N 0.171 120.771 120.570 0.051 0.000 2.545 7 I HA 0.550 4.669 4.170 -0.085 0.000 0.292 7 I C -0.262 175.862 176.117 0.012 0.000 1.040 7 I CA -1.010 60.297 61.300 0.011 0.000 1.068 7 I CB 2.155 40.206 38.000 0.084 0.000 1.251 7 I HN 0.295 nan 8.210 nan 0.000 0.424 8 A N 4.844 127.641 122.820 -0.039 0.000 2.311 8 A HA 0.884 5.154 4.320 -0.085 0.000 0.306 8 A C -0.708 177.018 177.584 0.236 0.000 1.189 8 A CA -0.489 51.587 52.037 0.066 0.000 0.791 8 A CB 1.174 20.047 19.000 -0.212 0.000 1.172 8 A HN 0.765 nan 8.150 nan 0.000 0.481 9 A N 1.942 124.960 122.820 0.331 0.000 2.330 9 A HA 0.800 5.070 4.320 -0.085 0.000 0.313 9 A C 0.091 177.721 177.584 0.078 0.000 1.124 9 A CA 0.045 52.188 52.037 0.177 0.000 0.774 9 A CB 0.992 20.061 19.000 0.114 0.000 1.198 9 A HN 2.069 nan 8.150 nan 0.000 0.465 10 A N 2.503 125.117 122.820 -0.343 0.000 2.274 10 A HA 0.637 4.906 4.320 -0.085 0.000 0.309 10 A C -0.248 177.232 177.584 -0.175 0.000 1.226 10 A CA -0.564 51.137 52.037 -0.560 0.000 0.853 10 A CB 0.205 18.509 19.000 -1.160 0.000 1.146 10 A HN 0.747 nan 8.150 nan 0.000 0.518 11 N N 2.087 120.741 118.700 -0.078 0.000 2.626 11 N HA 0.234 4.924 4.740 -0.085 0.000 0.242 11 N C -1.529 174.024 175.510 0.071 0.000 1.005 11 N CA -0.370 52.673 53.050 -0.012 0.000 0.905 11 N CB 0.506 38.952 38.487 -0.068 0.000 1.128 11 N HN 0.655 nan 8.380 nan 0.000 0.512 12 W N 5.618 126.863 121.300 -0.093 0.000 2.433 12 W HA 0.399 5.008 4.660 -0.085 0.000 0.331 12 W C -0.436 176.056 176.519 -0.044 0.000 1.110 12 W CA -0.955 56.348 57.345 -0.070 0.000 1.450 12 W CB -0.019 29.398 29.460 -0.072 0.000 1.348 12 W HN 0.356 nan 8.180 nan 0.000 0.415 16 G N 0.825 109.796 108.800 0.284 0.000 2.766 16 G HA2 0.466 4.375 3.960 -0.085 0.000 0.206 16 G HA3 0.466 4.375 3.960 -0.085 0.000 0.206 16 G C 0.318 175.440 174.900 0.370 0.000 2.072 16 G CA 0.320 45.573 45.100 0.256 0.000 0.798 16 G HN 1.257 nan 8.290 nan 0.000 0.703 17 S N 2.107 117.936 115.700 0.216 0.000 2.563 17 S HA 0.321 4.741 4.470 -0.085 0.000 0.294 17 S C -1.748 172.952 174.600 0.168 0.000 1.279 17 S CA -0.883 57.423 58.200 0.177 0.000 1.069 17 S CB 0.461 63.711 63.200 0.083 0.000 0.828 17 S HN 0.195 nan 8.310 nan 0.000 0.497 21 L N 2.197 123.256 121.223 -0.273 0.000 2.141 21 L HA 0.089 4.378 4.340 -0.085 0.000 0.209 21 L C 2.313 179.028 176.870 -0.259 0.000 1.094 21 L CA 2.190 56.821 54.840 -0.348 0.000 0.763 21 L CB -0.610 41.260 42.059 -0.315 0.000 0.908 21 L HN 0.586 nan 8.230 nan 0.000 0.437 22 S N -0.281 115.313 115.700 -0.177 0.000 2.357 22 S HA -0.173 4.247 4.470 -0.085 0.000 0.221 22 S C 1.654 176.155 174.600 -0.166 0.000 1.031 22 S CA 1.284 59.398 58.200 -0.143 0.000 0.982 22 S CB 0.064 63.209 63.200 -0.091 0.000 0.853 22 S HN 0.465 nan 8.310 nan 0.000 0.458 23 E N 1.292 121.393 120.200 -0.165 0.000 2.153 23 E HA 0.003 4.303 4.350 -0.085 0.000 0.194 23 E C 1.962 178.424 176.600 -0.231 0.000 0.988 23 E CA 0.619 56.922 56.400 -0.161 0.000 0.811 23 E CB -0.275 29.347 29.700 -0.130 0.000 0.746 23 E HN 0.392 nan 8.360 nan 0.000 0.466 24 L N 0.270 121.296 121.223 -0.328 0.000 2.056 24 L HA -0.110 4.179 4.340 -0.085 0.000 0.207 24 L C 1.994 178.413 176.870 -0.751 0.000 1.078 24 L CA 1.254 55.776 54.840 -0.530 0.000 0.749 24 L CB -0.111 41.593 42.059 -0.591 0.000 0.901 24 L HN 0.229 nan 8.230 nan 0.000 0.433 25 I N -0.493 119.759 120.570 -0.531 0.000 2.439 25 I HA -0.261 3.858 4.170 -0.085 0.000 0.251 25 I C 1.971 177.948 176.117 -0.234 0.000 1.139 25 I CA 0.755 61.810 61.300 -0.408 0.000 1.438 25 I CB -0.334 37.524 38.000 -0.237 0.000 1.085 25 I HN 0.238 nan 8.210 nan 0.000 0.427 26 D N 0.987 121.273 120.400 -0.191 0.000 2.104 26 D HA -0.209 4.380 4.640 -0.085 0.000 0.194 26 D C 2.003 178.259 176.300 -0.073 0.000 0.994 26 D CA 1.229 55.164 54.000 -0.108 0.000 0.830 26 D CB -0.332 40.411 40.800 -0.096 0.000 0.959 26 D HN 0.158 nan 8.370 nan 0.000 0.452 27 L N 0.133 121.286 121.223 -0.117 0.000 2.012 27 L HA -0.174 4.115 4.340 -0.085 0.000 0.210 27 L C 2.075 179.034 176.870 0.149 0.000 1.073 27 L CA 1.601 56.431 54.840 -0.017 0.000 0.748 27 L CB -0.678 41.347 42.059 -0.057 0.000 0.891 27 L HN -0.099 nan 8.230 nan 0.000 0.431 28 F N 0.338 120.250 119.950 -0.064 0.000 2.102 28 F HA -0.186 4.291 4.527 -0.084 0.000 0.298 28 F C 2.511 178.263 175.800 -0.079 0.000 1.105 28 F CA 1.197 59.124 58.000 -0.121 0.000 1.239 28 F CB -1.687 37.077 39.000 -0.393 0.000 0.991 28 F HN 0.256 nan 8.300 nan 0.000 0.474 29 N N 0.116 118.876 118.700 0.100 0.000 2.223 29 N HA -0.143 4.546 4.740 -0.085 0.000 0.185 29 N C 1.920 177.502 175.510 0.121 0.000 1.016 29 N CA 1.523 54.629 53.050 0.093 0.000 0.863 29 N CB -0.591 37.898 38.487 0.003 0.000 0.983 29 N HN 0.321 nan 8.380 nan 0.000 0.429 30 S N -1.328 114.432 115.700 0.101 0.000 2.603 30 S HA 0.081 4.500 4.470 -0.085 0.000 0.220 30 S C 0.650 175.319 174.600 0.115 0.000 0.967 30 S CA -0.152 58.094 58.200 0.077 0.000 0.920 30 S CB -0.176 63.050 63.200 0.043 0.000 0.773 30 S HN -0.031 nan 8.310 nan 0.000 0.529 31 T N 3.314 117.985 114.554 0.195 0.000 2.729 31 T HA 0.363 4.662 4.350 -0.085 0.000 0.296 31 T C -0.261 174.586 174.700 0.246 0.000 0.928 31 T CA -0.199 62.016 62.100 0.193 0.000 1.045 31 T CB 1.040 70.025 68.868 0.194 0.000 0.902 31 T HN 0.242 nan 8.240 nan 0.000 0.500 32 S N 3.834 119.625 115.700 0.152 0.000 2.499 32 S HA 0.358 4.778 4.470 -0.085 0.000 0.275 32 S C 0.251 174.922 174.600 0.118 0.000 1.257 32 S CA -0.576 57.707 58.200 0.139 0.000 1.050 32 S CB 0.072 63.316 63.200 0.074 0.000 0.937 32 S HN 0.519 nan 8.310 nan 0.000 0.490 33 I N 3.857 124.501 120.570 0.124 0.000 2.330 33 I HA 0.224 4.343 4.170 -0.085 0.000 0.289 33 I C 0.459 176.578 176.117 0.003 0.000 1.001 33 I CA -0.667 60.641 61.300 0.013 0.000 1.193 33 I CB 1.148 39.085 38.000 -0.106 0.000 1.345 33 I HN 0.587 nan 8.210 nan 0.000 0.461 34 N N 5.964 124.703 118.700 0.065 0.000 2.313 34 N HA 0.020 4.709 4.740 -0.085 0.000 0.207 34 N C -0.052 175.547 175.510 0.149 0.000 1.141 34 N CA -0.094 53.012 53.050 0.094 0.000 0.830 34 N CB -0.045 38.500 38.487 0.097 0.000 1.008 34 N HN 0.660 nan 8.380 nan 0.000 0.481 35 H N -3.270 115.785 119.070 -0.025 0.000 2.990 35 H HA 0.338 4.843 4.556 -0.085 0.000 0.336 35 H C -1.722 173.585 175.328 -0.035 0.000 1.306 35 H CA -0.821 55.209 56.048 -0.030 0.000 1.118 35 H CB 0.556 30.291 29.762 -0.046 0.000 1.856 35 H HN -0.089 nan 8.280 nan 0.000 0.538 36 D N 1.006 121.403 120.400 -0.006 0.000 2.338 36 D HA 0.357 4.946 4.640 -0.085 0.000 0.255 36 D C -0.792 175.442 176.300 -0.110 0.000 1.237 36 D CA 0.149 54.112 54.000 -0.063 0.000 0.883 36 D CB 0.240 41.053 40.800 0.021 0.000 1.087 36 D HN 0.497 nan 8.370 nan 0.000 0.485 37 V N 3.845 123.615 119.914 -0.239 0.000 2.891 37 V HA 0.323 4.392 4.120 -0.085 0.000 0.304 37 V C -1.542 174.408 176.094 -0.240 0.000 1.171 37 V CA -0.824 61.342 62.300 -0.224 0.000 0.943 37 V CB 2.103 33.717 31.823 -0.348 0.000 1.037 37 V HN 0.508 nan 8.190 nan 0.000 0.427 38 Q N 5.059 124.752 119.800 -0.179 0.000 2.314 38 Q HA 0.502 4.791 4.340 -0.085 0.000 0.257 38 Q C -0.782 174.994 176.000 -0.373 0.000 0.975 38 Q CA 0.077 55.736 55.803 -0.240 0.000 0.933 38 Q CB 0.749 29.404 28.738 -0.138 0.000 1.195 38 Q HN 0.902 nan 8.270 nan 0.000 0.426 39 C N 3.526 122.490 119.300 -0.560 0.000 2.365 39 C HA 0.814 5.224 4.460 -0.085 0.000 0.351 39 C C -0.466 174.186 174.990 -0.564 0.000 1.240 39 C CA -0.788 57.792 59.018 -0.731 0.000 2.062 39 C CB 0.713 27.466 27.740 -1.645 0.000 2.387 39 C HN 0.673 nan 8.230 nan 0.000 0.537 40 V N 3.072 122.795 119.914 -0.319 0.000 2.686 40 V HA 0.520 4.589 4.120 -0.085 0.000 0.306 40 V C -0.639 175.430 176.094 -0.042 0.000 1.065 40 V CA -0.461 61.697 62.300 -0.236 0.000 0.894 40 V CB 1.856 33.493 31.823 -0.311 0.000 1.004 40 V HN 0.653 nan 8.190 nan 0.000 0.424 41 V N 3.729 123.675 119.914 0.053 0.000 2.350 41 V HA 0.764 4.833 4.120 -0.085 0.000 0.285 41 V C 0.397 176.553 176.094 0.103 0.000 1.014 41 V CA -0.418 61.931 62.300 0.081 0.000 0.831 41 V CB 1.526 33.459 31.823 0.183 0.000 1.000 41 V HN 1.022 nan 8.190 nan 0.000 0.433 42 A N 4.423 127.296 122.820 0.087 0.000 2.306 42 A HA 0.951 5.221 4.320 -0.085 0.000 0.314 42 A C 0.208 177.876 177.584 0.139 0.000 1.164 42 A CA -0.083 52.019 52.037 0.109 0.000 0.822 42 A CB 1.217 20.262 19.000 0.076 0.000 1.130 42 A HN 1.141 nan 8.150 nan 0.000 0.496 43 S N 0.244 116.006 115.700 0.103 0.000 2.625 43 S HA 0.741 5.160 4.470 -0.085 0.000 0.271 43 S C -0.081 174.483 174.600 -0.060 0.000 1.161 43 S CA 0.004 58.219 58.200 0.026 0.000 0.820 43 S CB 0.705 63.948 63.200 0.071 0.000 1.137 43 S HN 1.650 nan 8.310 nan 0.000 0.470 44 T N -0.533 113.913 114.554 -0.181 0.000 2.802 44 T HA 0.295 4.595 4.350 -0.085 0.000 0.305 44 T C 0.897 175.525 174.700 -0.120 0.000 1.053 44 T CA -0.278 61.728 62.100 -0.157 0.000 1.058 44 T CB -0.162 68.559 68.868 -0.245 0.000 0.988 44 T HN 0.681 nan 8.240 nan 0.000 0.539 45 F N 2.009 121.834 119.950 -0.210 0.000 2.115 45 F HA -0.154 4.322 4.527 -0.086 0.000 0.300 45 F C 2.289 177.952 175.800 -0.228 0.000 1.092 45 F CA 2.280 60.168 58.000 -0.187 0.000 1.245 45 F CB -0.699 38.194 39.000 -0.178 0.000 0.995 45 F HN 0.470 nan 8.300 nan 0.000 0.481 46 V N -2.717 117.013 119.914 -0.307 0.000 2.913 46 V HA -0.189 3.880 4.120 -0.085 0.000 0.260 46 V C 1.723 177.540 176.094 -0.460 0.000 1.098 46 V CA 1.997 64.038 62.300 -0.432 0.000 1.121 46 V CB -1.061 30.519 31.823 -0.406 0.000 0.714 46 V HN 0.423 nan 8.190 nan 0.000 0.487 47 H N -0.634 118.258 119.070 -0.296 0.000 2.622 47 H HA 0.403 4.908 4.556 -0.085 0.000 0.269 47 H C 2.017 177.280 175.328 -0.108 0.000 0.977 47 H CA 0.350 56.256 56.048 -0.236 0.000 1.179 47 H CB 0.531 29.971 29.762 -0.537 0.000 1.458 47 H HN 0.400 nan 8.280 nan 0.000 0.531 48 L N 0.289 121.467 121.223 -0.074 0.000 2.042 48 L HA -0.155 4.134 4.340 -0.085 0.000 0.210 48 L C 2.718 179.662 176.870 0.124 0.000 1.076 48 L CA 1.256 56.102 54.840 0.011 0.000 0.749 48 L CB -0.386 41.616 42.059 -0.095 0.000 0.893 48 L HN 0.209 nan 8.230 nan 0.000 0.432 49 A N 0.703 123.549 122.820 0.044 0.000 1.902 49 A HA -0.246 4.023 4.320 -0.085 0.000 0.217 49 A C 2.358 180.031 177.584 0.148 0.000 1.181 49 A CA 1.980 54.137 52.037 0.199 0.000 0.623 49 A CB -0.535 18.520 19.000 0.091 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 50 M N -0.154 119.514 119.600 0.112 0.000 2.086 50 M HA -0.115 4.314 4.480 -0.085 0.000 0.261 50 M C 2.146 178.513 176.300 0.112 0.000 1.067 50 M CA 2.432 57.799 55.300 0.112 0.000 1.116 50 M CB -1.733 30.946 32.600 0.133 0.000 1.348 50 M HN 0.408 nan 8.290 nan 0.000 0.407 51 T N -0.507 114.138 114.554 0.152 0.000 2.674 51 T HA -0.179 4.121 4.350 -0.085 0.000 0.265 51 T C 1.948 176.705 174.700 0.095 0.000 1.039 51 T CA 1.870 64.051 62.100 0.136 0.000 1.150 51 T CB -0.562 68.424 68.868 0.196 0.000 0.864 51 T HN 0.595 nan 8.240 nan 0.000 0.427 52 K N 1.821 122.288 120.400 0.111 0.000 2.074 52 K HA -0.239 4.031 4.320 -0.085 0.000 0.209 52 K C 2.489 179.101 176.600 0.021 0.000 1.048 52 K CA 2.018 58.344 56.287 0.065 0.000 0.926 52 K CB -0.250 32.290 32.500 0.068 0.000 0.713 52 K HN 0.814 nan 8.250 nan 0.000 0.444 53 E N -0.574 119.646 120.200 0.032 0.000 2.152 53 E HA -0.149 4.150 4.350 -0.085 0.000 0.192 53 E C 1.900 178.502 176.600 0.002 0.000 0.983 53 E CA 0.439 56.845 56.400 0.010 0.000 0.818 53 E CB 0.057 29.771 29.700 0.023 0.000 0.758 53 E HN 0.155 nan 8.360 nan 0.000 0.467 54 R N 0.193 120.697 120.500 0.006 0.000 2.128 54 R HA 0.194 4.483 4.340 -0.085 0.000 0.211 54 R C 0.552 176.835 176.300 -0.027 0.000 1.067 54 R CA -0.057 56.034 56.100 -0.015 0.000 1.010 54 R CB -0.327 29.959 30.300 -0.023 0.000 0.922 54 R HN 0.212 nan 8.270 nan 0.000 0.457 55 L N 2.254 123.466 121.223 -0.017 0.000 2.315 55 L HA 0.061 4.351 4.340 -0.085 0.000 0.283 55 L C 0.704 177.566 176.870 -0.013 0.000 1.089 55 L CA 0.452 55.268 54.840 -0.040 0.000 0.833 55 L CB 1.166 43.209 42.059 -0.028 0.000 1.170 55 L HN 0.081 nan 8.230 nan 0.000 0.442 56 S N 2.011 117.703 115.700 -0.013 0.000 2.666 56 S HA 0.145 4.564 4.470 -0.085 0.000 0.239 56 S C 0.632 175.261 174.600 0.049 0.000 1.031 56 S CA -0.261 57.945 58.200 0.010 0.000 1.015 56 S CB -0.402 62.791 63.200 -0.013 0.000 0.981 56 S HN 0.694 nan 8.310 nan 0.000 0.547 57 H N 4.945 123.994 119.070 -0.036 0.000 3.046 57 H HA 0.203 4.709 4.556 -0.084 0.000 0.303 57 H C -1.771 173.645 175.328 0.146 0.000 1.002 57 H CA -0.931 55.148 56.048 0.052 0.000 1.460 57 H CB 1.415 31.197 29.762 0.034 0.000 1.493 57 H HN 0.140 nan 8.280 nan 0.000 0.559 58 P HA -0.035 nan 4.420 nan 0.000 0.233 58 P C 0.574 178.023 177.300 0.250 0.000 1.167 58 P CA 0.775 63.992 63.100 0.195 0.000 0.770 58 P CB 0.347 32.087 31.700 0.066 0.000 0.837 59 K N -1.142 119.535 120.400 0.462 0.000 2.487 59 K HA 0.099 4.368 4.320 -0.085 0.000 0.192 59 K C 0.157 176.701 176.600 -0.094 0.000 1.027 59 K CA 0.268 56.621 56.287 0.111 0.000 1.054 59 K CB -0.118 32.365 32.500 -0.029 0.000 0.824 59 K HN 0.164 nan 8.250 nan 0.000 0.510 60 F N 0.694 120.617 119.950 -0.044 0.000 2.450 60 F HA 0.239 4.716 4.527 -0.084 0.000 0.332 60 F C 0.235 175.972 175.800 -0.105 0.000 1.093 60 F CA -1.281 56.653 58.000 -0.109 0.000 1.003 60 F CB 1.405 40.371 39.000 -0.057 0.000 1.151 60 F HN -0.306 nan 8.300 nan 0.000 0.474 61 V N 1.777 121.663 119.914 -0.046 0.000 2.864 61 V HA 0.703 4.772 4.120 -0.085 0.000 0.314 61 V C -0.407 175.667 176.094 -0.033 0.000 1.073 61 V CA -1.192 61.049 62.300 -0.098 0.000 0.956 61 V CB 1.730 33.330 31.823 -0.372 0.000 1.023 61 V HN 0.715 nan 8.190 nan 0.000 0.435 62 I N 1.258 121.862 120.570 0.058 0.000 2.499 62 I HA 0.948 5.067 4.170 -0.085 0.000 0.296 62 I C 0.111 176.334 176.117 0.177 0.000 0.992 62 I CA -0.456 60.915 61.300 0.118 0.000 1.297 62 I CB 1.427 39.516 38.000 0.149 0.000 1.410 62 I HN 0.995 nan 8.210 nan 0.000 0.507 63 A N 4.526 127.462 122.820 0.194 0.000 2.386 63 A HA 0.881 5.150 4.320 -0.085 0.000 0.311 63 A C -0.117 177.598 177.584 0.218 0.000 1.068 63 A CA -0.495 51.708 52.037 0.276 0.000 0.743 63 A CB 1.333 20.496 19.000 0.272 0.000 1.258 63 A HN 1.129 nan 8.150 nan 0.000 0.429 64 A N 1.236 124.199 122.820 0.238 0.000 2.259 64 A HA 0.694 4.963 4.320 -0.085 0.000 0.278 64 A C -0.001 177.631 177.584 0.079 0.000 1.107 64 A CA -0.277 51.853 52.037 0.155 0.000 0.828 64 A CB 0.366 19.466 19.000 0.168 0.000 1.111 64 A HN 0.846 nan 8.150 nan 0.000 0.498 65 Q N -0.937 118.875 119.800 0.020 0.000 2.372 65 Q HA 0.467 4.756 4.340 -0.085 0.000 0.273 65 Q C -0.496 175.458 176.000 -0.077 0.000 1.078 65 Q CA -0.446 55.339 55.803 -0.031 0.000 0.806 65 Q CB 1.789 30.495 28.738 -0.052 0.000 1.332 65 Q HN 0.858 nan 8.270 nan 0.000 0.435 66 N N -0.919 117.722 118.700 -0.098 0.000 2.936 66 N HA -0.250 4.439 4.740 -0.085 0.000 0.236 66 N C -0.459 174.959 175.510 -0.153 0.000 0.930 66 N CA 0.501 53.475 53.050 -0.127 0.000 0.966 66 N CB -0.775 37.622 38.487 -0.150 0.000 1.090 66 N HN 0.666 nan 8.380 nan 0.000 0.592 67 A N 0.437 123.158 122.820 -0.165 0.000 2.511 67 A HA 0.522 4.791 4.320 -0.085 0.000 0.242 67 A C 1.351 178.825 177.584 -0.184 0.000 1.069 67 A CA 0.942 52.868 52.037 -0.184 0.000 0.763 67 A CB 0.364 19.247 19.000 -0.194 0.000 1.001 67 A HN 0.470 nan 8.150 nan 0.000 0.498 68 G N 1.141 109.845 108.800 -0.159 0.000 3.581 68 G HA2 0.117 4.026 3.960 -0.085 0.000 0.248 68 G HA3 0.117 4.026 3.960 -0.085 0.000 0.248 68 G C 0.151 174.984 174.900 -0.112 0.000 1.037 68 G CA -0.105 44.915 45.100 -0.133 0.000 0.902 68 G HN 0.741 nan 8.290 nan 0.000 0.512 69 N N 0.872 119.502 118.700 -0.116 0.000 2.372 69 N HA 0.434 5.123 4.740 -0.085 0.000 0.291 69 N C 1.352 176.818 175.510 -0.073 0.000 1.024 69 N CA 0.160 53.155 53.050 -0.091 0.000 0.873 69 N CB 2.081 40.508 38.487 -0.101 0.000 1.206 69 N HN -0.083 nan 8.380 nan 0.000 0.486 70 A N 3.567 126.357 122.820 -0.050 0.000 1.917 70 A HA -0.191 4.078 4.320 -0.085 0.000 0.219 70 A C 1.445 179.026 177.584 -0.005 0.000 1.182 70 A CA 1.677 53.700 52.037 -0.023 0.000 0.633 70 A CB -0.306 18.685 19.000 -0.015 0.000 0.819 70 A HN 0.771 nan 8.150 nan 0.000 0.448 71 D N -0.049 120.340 120.400 -0.018 0.000 2.117 71 D HA 0.145 4.735 4.640 -0.085 0.000 0.198 71 D C 1.426 177.722 176.300 -0.007 0.000 0.982 71 D CA 1.095 55.090 54.000 -0.009 0.000 0.828 71 D CB -0.491 40.295 40.800 -0.023 0.000 0.967 71 D HN 0.498 nan 8.370 nan 0.000 0.464 81 A N 0.034 122.948 122.820 0.157 0.000 1.940 81 A HA -0.158 4.111 4.320 -0.085 0.000 0.219 81 A C 2.236 179.904 177.584 0.140 0.000 1.176 81 A CA 2.510 54.628 52.037 0.135 0.000 0.631 81 A CB -0.479 18.568 19.000 0.078 0.000 0.814 81 A HN 0.379 nan 8.150 nan 0.000 0.446 82 S N -0.366 115.413 115.700 0.131 0.000 2.368 82 S HA -0.034 4.385 4.470 -0.085 0.000 0.224 82 S C 1.823 176.551 174.600 0.213 0.000 1.029 82 S CA 1.198 59.483 58.200 0.141 0.000 0.988 82 S CB -0.414 62.848 63.200 0.103 0.000 0.838 82 S HN 0.505 nan 8.310 nan 0.000 0.462 83 L N 1.312 122.695 121.223 0.267 0.000 2.012 83 L HA -0.164 4.126 4.340 -0.085 0.000 0.210 83 L C 2.594 179.649 176.870 0.310 0.000 1.073 83 L CA 1.139 56.195 54.840 0.360 0.000 0.748 83 L CB -0.439 41.908 42.059 0.480 0.000 0.891 83 L HN 0.160 nan 8.230 nan 0.000 0.431 84 K N -0.258 120.272 120.400 0.217 0.000 2.063 84 K HA -0.237 4.032 4.320 -0.085 0.000 0.208 84 K C 1.776 178.408 176.600 0.053 0.000 1.048 84 K CA 1.658 57.940 56.287 -0.008 0.000 0.928 84 K CB -0.519 31.939 32.500 -0.069 0.000 0.713 84 K HN 0.245 nan 8.250 nan 0.000 0.442 85 D N -0.079 120.388 120.400 0.113 0.000 2.178 85 D HA -0.141 4.449 4.640 -0.085 0.000 0.201 85 D C 1.459 177.851 176.300 0.153 0.000 0.980 85 D CA 0.503 54.569 54.000 0.109 0.000 0.842 85 D CB -0.098 40.772 40.800 0.117 0.000 0.948 85 D HN 0.075 nan 8.370 nan 0.000 0.472 86 F N -0.122 119.854 119.950 0.044 0.000 2.748 86 F HA 0.187 4.662 4.527 -0.087 0.000 0.299 86 F C 1.597 177.415 175.800 0.030 0.000 1.154 86 F CA 1.101 59.124 58.000 0.039 0.000 1.446 86 F CB 0.230 39.262 39.000 0.053 0.000 1.112 86 F HN 0.070 nan 8.300 nan 0.000 0.584 87 G N 0.789 109.613 108.800 0.040 0.000 2.132 87 G HA2 -0.195 3.715 3.960 -0.085 0.000 0.228 87 G HA3 -0.195 3.715 3.960 -0.085 0.000 0.228 87 G C -0.379 174.544 174.900 0.039 0.000 1.000 87 G CA 0.108 45.189 45.100 -0.031 0.000 0.693 87 G HN 0.256 nan 8.290 nan 0.000 0.515 88 V N 0.183 120.177 119.914 0.134 0.000 2.370 88 V HA 0.427 4.497 4.120 -0.085 0.000 0.279 88 V C 0.837 176.950 176.094 0.031 0.000 1.029 88 V CA 0.127 62.545 62.300 0.196 0.000 0.870 88 V CB 1.384 33.418 31.823 0.352 0.000 0.984 88 V HN 0.394 nan 8.190 nan 0.000 0.451 89 N N 2.398 121.150 118.700 0.088 0.000 2.181 89 N HA 0.193 4.882 4.740 -0.085 0.000 0.207 89 N C -0.634 174.931 175.510 0.093 0.000 1.182 89 N CA -0.196 52.774 53.050 -0.133 0.000 0.893 89 N CB 0.604 39.112 38.487 0.035 0.000 1.032 89 N HN 0.601 nan 8.380 nan 0.000 0.513 90 W N 0.993 122.430 121.300 0.227 0.000 2.781 90 W HA 0.669 5.289 4.660 -0.066 0.000 0.345 90 W C -0.687 176.055 176.519 0.372 0.000 1.085 90 W CA -0.651 56.873 57.345 0.299 0.000 1.198 90 W CB 1.248 30.804 29.460 0.160 0.000 1.423 90 W HN -0.299 nan 8.180 nan 0.000 0.532 91 I N 1.551 122.368 120.570 0.412 0.000 2.827 91 I HA 0.521 4.640 4.170 -0.085 0.000 0.298 91 I C -1.545 174.644 176.117 0.121 0.000 1.235 91 I CA -1.023 60.379 61.300 0.169 0.000 1.021 91 I CB 1.747 39.661 38.000 -0.143 0.000 1.259 91 I HN 0.055 nan 8.210 nan 0.000 0.427 92 V N 7.311 127.273 119.914 0.080 0.000 2.398 92 V HA 0.538 4.608 4.120 -0.085 0.000 0.286 92 V C -0.257 175.841 176.094 0.007 0.000 1.026 92 V CA -0.382 61.956 62.300 0.062 0.000 0.868 92 V CB 1.400 33.259 31.823 0.061 0.000 0.982 92 V HN 0.462 nan 8.190 nan 0.000 0.443 93 L N 3.135 124.361 121.223 0.005 0.000 2.388 93 L HA 0.782 5.071 4.340 -0.085 0.000 0.264 93 L C 1.009 177.885 176.870 0.009 0.000 0.998 93 L CA -0.322 54.505 54.840 -0.021 0.000 0.817 93 L CB 2.072 44.093 42.059 -0.064 0.000 1.338 93 L HN 0.816 nan 8.230 nan 0.000 0.414 94 G N -0.167 108.637 108.800 0.006 0.000 2.148 94 G HA2 -0.263 3.647 3.960 -0.085 0.000 0.254 94 G HA3 -0.263 3.647 3.960 -0.085 0.000 0.254 94 G C 0.363 175.288 174.900 0.041 0.000 0.981 94 G CA 0.158 45.266 45.100 0.013 0.000 0.670 94 G HN 0.785 nan 8.290 nan 0.000 0.528 95 H N 0.755 119.811 119.070 -0.023 0.000 3.016 95 H HA 0.187 4.691 4.556 -0.087 0.000 0.345 95 H C 1.890 177.215 175.328 -0.005 0.000 1.066 95 H CA 1.089 57.129 56.048 -0.014 0.000 1.390 95 H CB 0.916 30.671 29.762 -0.012 0.000 1.344 95 H HN 0.218 nan 8.280 nan 0.000 0.605 96 S N 2.007 117.438 115.700 -0.448 0.000 2.393 96 S HA -0.277 4.142 4.470 -0.085 0.000 0.235 96 S C 2.049 176.581 174.600 -0.114 0.000 1.061 96 S CA 2.068 60.187 58.200 -0.134 0.000 1.129 96 S CB -0.306 62.852 63.200 -0.069 0.000 1.011 96 S HN 0.847 nan 8.310 nan 0.000 0.436 97 E N 1.088 121.146 120.200 -0.237 0.000 2.204 97 E HA -0.186 4.113 4.350 -0.085 0.000 0.195 97 E C 1.895 178.287 176.600 -0.347 0.000 0.990 97 E CA 0.913 56.839 56.400 -0.789 0.000 0.821 97 E CB -0.551 28.831 29.700 -0.529 0.000 0.750 97 E HN 0.460 nan 8.360 nan 0.000 0.477 98 R N 0.995 121.482 120.500 -0.022 0.000 2.096 98 R HA -0.011 4.278 4.340 -0.085 0.000 0.235 98 R C 2.496 178.813 176.300 0.028 0.000 1.127 98 R CA 1.404 57.559 56.100 0.092 0.000 0.968 98 R CB -0.644 29.678 30.300 0.037 0.000 0.861 98 R HN 0.340 nan 8.270 nan 0.000 0.440 99 R N 0.015 120.503 120.500 -0.020 0.000 2.052 99 R HA -0.023 4.266 4.340 -0.085 0.000 0.226 99 R C 2.345 178.683 176.300 0.063 0.000 1.145 99 R CA 1.445 57.563 56.100 0.031 0.000 0.952 99 R CB -0.423 29.916 30.300 0.066 0.000 0.847 99 R HN 0.448 nan 8.270 nan 0.000 0.431 100 W N -0.338 120.997 121.300 0.058 0.000 2.770 100 W HA 0.013 4.622 4.660 -0.085 0.000 0.256 100 W C 0.833 177.389 176.519 0.062 0.000 1.291 100 W CA 0.148 57.521 57.345 0.046 0.000 1.396 100 W CB -0.246 29.236 29.460 0.036 0.000 1.114 100 W HN 0.091 nan 8.180 nan 0.000 0.637 101 Y N 0.003 119.999 120.300 -0.507 0.000 2.569 101 Y HA 0.102 4.601 4.550 -0.086 0.000 0.278 101 Y C 2.195 177.803 175.900 -0.486 0.000 1.130 101 Y CA 0.888 58.618 58.100 -0.617 0.000 1.280 101 Y CB -0.978 36.709 38.460 -1.288 0.000 1.379 101 Y HN -0.263 nan 8.280 nan 0.000 0.508 102 Y N 0.543 120.760 120.300 -0.139 0.000 2.516 102 Y HA 0.207 4.705 4.550 -0.085 0.000 0.291 102 Y C 1.944 177.769 175.900 -0.126 0.000 1.131 102 Y CA 1.013 59.029 58.100 -0.141 0.000 1.281 102 Y CB -0.339 38.077 38.460 -0.074 0.000 1.013 102 Y HN 0.349 nan 8.280 nan 0.000 0.554 103 G N 0.529 109.334 108.800 0.008 0.000 2.132 103 G HA2 -0.263 3.646 3.960 -0.085 0.000 0.228 103 G HA3 -0.263 3.646 3.960 -0.085 0.000 0.228 103 G C -0.293 174.616 174.900 0.015 0.000 1.000 103 G CA -0.224 44.876 45.100 0.001 0.000 0.693 103 G HN 0.397 nan 8.290 nan 0.000 0.515 104 E N 2.035 122.250 120.200 0.026 0.000 2.220 104 E HA 0.332 4.632 4.350 -0.085 0.000 0.272 104 E C 1.330 177.936 176.600 0.011 0.000 1.099 104 E CA 0.514 56.920 56.400 0.010 0.000 0.907 104 E CB 0.465 30.167 29.700 0.003 0.000 1.022 104 E HN 0.536 nan 8.360 nan 0.000 0.428 105 T N 0.959 115.516 114.554 0.005 0.000 2.788 105 T HA 0.061 4.361 4.350 -0.085 0.000 0.287 105 T C 1.161 175.862 174.700 0.002 0.000 1.007 105 T CA -0.785 61.319 62.100 0.007 0.000 1.005 105 T CB 0.696 69.566 68.868 0.004 0.000 1.012 105 T HN 0.233 nan 8.240 nan 0.000 0.530 106 N N 0.849 119.551 118.700 0.004 0.000 2.137 106 N HA -0.116 4.573 4.740 -0.085 0.000 0.190 106 N C 1.693 177.198 175.510 -0.008 0.000 1.017 106 N CA 1.415 54.464 53.050 -0.003 0.000 0.859 106 N CB -0.471 38.015 38.487 -0.002 0.000 1.002 106 N HN 0.693 nan 8.380 nan 0.000 0.428 107 E N 0.396 120.593 120.200 -0.004 0.000 2.112 107 E HA 0.077 4.376 4.350 -0.085 0.000 0.190 107 E C 2.080 178.670 176.600 -0.016 0.000 0.979 107 E CA 0.240 56.637 56.400 -0.006 0.000 0.814 107 E CB -0.175 29.524 29.700 -0.001 0.000 0.762 107 E HN 0.353 nan 8.360 nan 0.000 0.460 108 I N 0.028 120.587 120.570 -0.017 0.000 2.179 108 I HA -0.272 3.847 4.170 -0.085 0.000 0.242 108 I C 2.019 178.114 176.117 -0.036 0.000 1.088 108 I CA 0.844 62.128 61.300 -0.027 0.000 1.357 108 I CB -0.214 37.771 38.000 -0.025 0.000 1.051 108 I HN 0.004 nan 8.210 nan 0.000 0.409 109 V N 0.940 120.835 119.914 -0.032 0.000 2.295 109 V HA -0.314 3.755 4.120 -0.085 0.000 0.246 109 V C 2.713 178.776 176.094 -0.051 0.000 1.049 109 V CA 1.984 64.259 62.300 -0.041 0.000 1.024 109 V CB -1.137 30.668 31.823 -0.030 0.000 0.648 109 V HN 0.510 nan 8.190 nan 0.000 0.447 110 A N 0.107 122.902 122.820 -0.041 0.000 1.892 110 A HA -0.299 3.971 4.320 -0.085 0.000 0.218 110 A C 1.993 179.547 177.584 -0.050 0.000 1.188 110 A CA 2.259 54.270 52.037 -0.044 0.000 0.631 110 A CB -0.740 18.247 19.000 -0.021 0.000 0.822 110 A HN 0.551 nan 8.150 nan 0.000 0.447 111 D N -0.324 120.050 120.400 -0.043 0.000 2.117 111 D HA -0.123 4.466 4.640 -0.085 0.000 0.197 111 D C 1.944 178.205 176.300 -0.065 0.000 0.987 111 D CA 1.403 55.375 54.000 -0.046 0.000 0.829 111 D CB -0.274 40.502 40.800 -0.039 0.000 0.961 111 D HN 0.520 nan 8.370 nan 0.000 0.460 112 K N 0.353 120.708 120.400 -0.075 0.000 2.057 112 K HA -0.063 4.206 4.320 -0.085 0.000 0.207 112 K C 2.210 178.739 176.600 -0.118 0.000 1.049 112 K CA 0.534 56.760 56.287 -0.100 0.000 0.931 112 K CB -0.086 32.351 32.500 -0.104 0.000 0.714 112 K HN 0.006 nan 8.250 nan 0.000 0.440 113 V N 1.556 121.404 119.914 -0.110 0.000 2.255 113 V HA -0.289 3.780 4.120 -0.085 0.000 0.247 113 V C 2.414 178.434 176.094 -0.124 0.000 1.051 113 V CA 2.138 64.360 62.300 -0.129 0.000 1.018 113 V CB -0.767 30.972 31.823 -0.140 0.000 0.641 113 V HN 0.366 nan 8.190 nan 0.000 0.445 114 A N -0.012 122.747 122.820 -0.101 0.000 1.883 114 A HA -0.158 4.112 4.320 -0.085 0.000 0.217 114 A C 2.425 179.971 177.584 -0.063 0.000 1.186 114 A CA 2.302 54.291 52.037 -0.080 0.000 0.624 114 A CB -0.881 18.086 19.000 -0.055 0.000 0.822 114 A HN 0.599 nan 8.150 nan 0.000 0.444 115 A N -0.348 122.432 122.820 -0.067 0.000 1.933 115 A HA 0.170 4.439 4.320 -0.085 0.000 0.218 115 A C 2.478 180.030 177.584 -0.053 0.000 1.175 115 A CA 2.105 54.108 52.037 -0.056 0.000 0.628 115 A CB -0.908 18.051 19.000 -0.069 0.000 0.814 115 A HN 1.042 nan 8.150 nan 0.000 0.444 116 A N -0.699 122.058 122.820 -0.106 0.000 1.897 116 A HA 0.076 4.345 4.320 -0.085 0.000 0.215 116 A C 2.204 179.824 177.584 0.061 0.000 1.181 116 A CA 1.548 53.507 52.037 -0.130 0.000 0.620 116 A CB -0.844 17.970 19.000 -0.310 0.000 0.821 116 A HN 0.350 nan 8.150 nan 0.000 0.443 117 V N 0.039 119.944 119.914 -0.014 0.000 2.343 117 V HA -0.263 3.807 4.120 -0.085 0.000 0.247 117 V C 3.041 179.146 176.094 0.019 0.000 1.051 117 V CA 1.933 64.226 62.300 -0.012 0.000 1.036 117 V CB -1.163 30.610 31.823 -0.084 0.000 0.654 117 V HN 0.601 nan 8.190 nan 0.000 0.451 118 A N -0.554 122.274 122.820 0.013 0.000 1.972 118 A HA -0.172 4.097 4.320 -0.085 0.000 0.219 118 A C 2.298 179.912 177.584 0.051 0.000 1.169 118 A CA 2.051 54.100 52.037 0.020 0.000 0.635 118 A CB -0.464 18.540 19.000 0.007 0.000 0.810 118 A HN 0.528 nan 8.150 nan 0.000 0.446 119 S N -1.552 114.214 115.700 0.111 0.000 2.593 119 S HA 0.368 4.787 4.470 -0.085 0.000 0.217 119 S C 1.234 175.918 174.600 0.139 0.000 0.966 119 S CA 0.715 59.017 58.200 0.169 0.000 0.914 119 S CB 0.083 63.460 63.200 0.295 0.000 0.776 119 S HN 1.633 nan 8.310 nan 0.000 0.523 120 G N 0.973 109.826 108.800 0.088 0.000 2.130 120 G HA2 -0.220 3.690 3.960 -0.085 0.000 0.216 120 G HA3 -0.220 3.690 3.960 -0.085 0.000 0.216 120 G C -0.176 174.634 174.900 -0.150 0.000 0.999 120 G CA -0.587 44.486 45.100 -0.046 0.000 0.686 120 G HN 0.379 nan 8.290 nan 0.000 0.515 121 F N 0.370 120.259 119.950 -0.103 0.000 2.399 121 F HA 0.746 5.220 4.527 -0.089 0.000 0.328 121 F C 1.038 176.665 175.800 -0.290 0.000 1.084 121 F CA -1.043 56.862 58.000 -0.157 0.000 1.053 121 F CB 1.041 39.973 39.000 -0.114 0.000 1.209 121 F HN -0.082 nan 8.300 nan 0.000 0.502 122 M N 2.797 122.182 119.600 -0.358 0.000 2.185 122 M HA 0.276 4.706 4.480 -0.085 0.000 0.357 122 M C -0.781 175.258 176.300 -0.435 0.000 1.260 122 M CA -0.295 54.575 55.300 -0.716 0.000 1.124 122 M CB 0.837 32.296 32.600 -1.902 0.000 1.600 122 M HN 0.154 nan 8.290 nan 0.000 0.467 123 V N 5.618 125.357 119.914 -0.292 0.000 2.448 123 V HA 0.456 4.526 4.120 -0.085 0.000 0.295 123 V C 0.053 176.109 176.094 -0.062 0.000 1.025 123 V CA -0.641 61.582 62.300 -0.128 0.000 0.859 123 V CB 1.926 33.669 31.823 -0.132 0.000 0.988 123 V HN 0.674 nan 8.190 nan 0.000 0.431 124 I N 4.597 125.204 120.570 0.061 0.000 2.291 124 I HA 0.535 4.654 4.170 -0.085 0.000 0.290 124 I C 0.591 176.736 176.117 0.048 0.000 1.050 124 I CA -0.104 61.258 61.300 0.103 0.000 1.245 124 I CB 1.182 39.300 38.000 0.198 0.000 1.405 124 I HN 0.688 nan 8.210 nan 0.000 0.478 125 A N 6.452 129.278 122.820 0.011 0.000 2.260 125 A HA 0.536 4.806 4.320 -0.085 0.000 0.308 125 A C -0.376 177.217 177.584 0.015 0.000 1.254 125 A CA -0.393 51.637 52.037 -0.010 0.000 0.874 125 A CB 0.391 19.355 19.000 -0.061 0.000 1.153 125 A HN 0.773 nan 8.150 nan 0.000 0.527 126 C N 3.374 122.686 119.300 0.019 0.000 2.350 126 C HA 0.734 5.143 4.460 -0.085 0.000 0.348 126 C C 0.448 175.431 174.990 -0.012 0.000 1.260 126 C CA -0.403 58.622 59.018 0.010 0.000 1.966 126 C CB -0.905 26.848 27.740 0.021 0.000 2.380 126 C HN 0.761 nan 8.230 nan 0.000 0.535 127 I N 0.472 121.036 120.570 -0.010 0.000 3.074 127 I HA 1.037 5.156 4.170 -0.085 0.000 0.310 127 I C -0.164 175.950 176.117 -0.005 0.000 1.153 127 I CA -0.539 60.767 61.300 0.009 0.000 0.993 127 I CB 2.294 40.320 38.000 0.042 0.000 1.237 127 I HN 0.836 nan 8.210 nan 0.000 0.443 128 G N 1.990 110.808 108.800 0.029 0.000 2.358 128 G HA2 0.336 4.245 3.960 -0.085 0.000 0.303 128 G HA3 0.336 4.245 3.960 -0.085 0.000 0.303 128 G C -1.925 172.995 174.900 0.035 0.000 1.537 128 G CA -0.634 44.456 45.100 -0.016 0.000 0.928 128 G HN 1.014 nan 8.290 nan 0.000 0.656 129 E N -0.147 120.111 120.200 0.096 0.000 2.232 129 E HA 0.698 4.997 4.350 -0.085 0.000 0.265 129 E C 0.501 177.185 176.600 0.141 0.000 1.001 129 E CA -0.122 56.362 56.400 0.140 0.000 0.870 129 E CB 1.353 31.186 29.700 0.221 0.000 1.175 129 E HN 0.894 nan 8.360 nan 0.000 0.407 130 T N -0.779 113.865 114.554 0.150 0.000 2.816 130 T HA 0.126 4.425 4.350 -0.085 0.000 0.282 130 T C 1.346 176.223 174.700 0.294 0.000 0.993 130 T CA -0.465 61.732 62.100 0.162 0.000 0.994 130 T CB 0.683 69.595 68.868 0.072 0.000 1.025 130 T HN 0.454 nan 8.240 nan 0.000 0.529 131 L N 0.962 122.345 121.223 0.267 0.000 2.013 131 L HA -0.113 4.176 4.340 -0.085 0.000 0.212 131 L C 2.638 179.527 176.870 0.032 0.000 1.073 131 L CA 1.977 56.901 54.840 0.142 0.000 0.753 131 L CB -1.156 40.942 42.059 0.066 0.000 0.890 131 L HN 0.748 nan 8.230 nan 0.000 0.432 132 Q N -0.112 119.709 119.800 0.034 0.000 2.124 132 Q HA -0.180 4.110 4.340 -0.085 0.000 0.202 132 Q C 2.164 178.182 176.000 0.030 0.000 0.977 132 Q CA 1.966 57.777 55.803 0.013 0.000 0.850 132 Q CB -0.305 28.439 28.738 0.010 0.000 0.901 132 Q HN 0.634 nan 8.270 nan 0.000 0.429 133 E N -0.141 120.098 120.200 0.065 0.000 2.077 133 E HA -0.205 4.094 4.350 -0.085 0.000 0.193 133 E C 1.969 178.620 176.600 0.085 0.000 0.989 133 E CA 0.967 57.413 56.400 0.077 0.000 0.800 133 E CB -0.050 29.710 29.700 0.100 0.000 0.746 133 E HN 0.066 nan 8.360 nan 0.000 0.452 134 R N 1.737 122.305 120.500 0.114 0.000 2.080 134 R HA -0.175 4.115 4.340 -0.085 0.000 0.236 134 R C 1.740 178.035 176.300 -0.007 0.000 1.137 134 R CA 1.987 58.138 56.100 0.086 0.000 0.943 134 R CB -0.383 29.950 30.300 0.055 0.000 0.846 134 R HN 0.166 nan 8.270 nan 0.000 0.431 135 E N -0.228 119.941 120.200 -0.051 0.000 2.160 135 E HA -0.139 4.160 4.350 -0.085 0.000 0.195 135 E C 1.524 178.108 176.600 -0.026 0.000 0.991 135 E CA 1.599 57.962 56.400 -0.062 0.000 0.810 135 E CB -0.095 29.562 29.700 -0.072 0.000 0.742 135 E HN 0.564 nan 8.360 nan 0.000 0.466 136 S N -0.978 114.719 115.700 -0.005 0.000 2.593 136 S HA 0.207 4.626 4.470 -0.085 0.000 0.217 136 S C 1.463 176.070 174.600 0.013 0.000 0.966 136 S CA 0.232 58.435 58.200 0.004 0.000 0.914 136 S CB 0.654 63.860 63.200 0.010 0.000 0.776 136 S HN 0.353 nan 8.310 nan 0.000 0.523 137 G N 1.803 110.615 108.800 0.019 0.000 2.136 137 G HA2 -0.250 3.659 3.960 -0.085 0.000 0.242 137 G HA3 -0.250 3.659 3.960 -0.085 0.000 0.242 137 G C 0.617 175.540 174.900 0.038 0.000 0.989 137 G CA 0.159 45.276 45.100 0.027 0.000 0.682 137 G HN 0.547 nan 8.290 nan 0.000 0.522 138 R N -0.221 120.307 120.500 0.047 0.000 2.393 138 R HA 0.178 4.467 4.340 -0.085 0.000 0.244 138 R C 2.230 178.571 176.300 0.069 0.000 0.920 138 R CA 0.627 56.758 56.100 0.051 0.000 1.076 138 R CB -0.056 30.272 30.300 0.046 0.000 1.119 138 R HN 0.350 nan 8.270 nan 0.000 0.524 139 T N 1.471 116.080 114.554 0.092 0.000 2.635 139 T HA -0.261 4.038 4.350 -0.085 0.000 0.267 139 T C 2.071 176.821 174.700 0.082 0.000 1.040 139 T CA 1.915 64.090 62.100 0.125 0.000 1.156 139 T CB -0.186 68.782 68.868 0.166 0.000 0.863 139 T HN 0.391 nan 8.240 nan 0.000 0.430 140 A N 0.958 123.811 122.820 0.054 0.000 1.865 140 A HA -0.083 4.186 4.320 -0.085 0.000 0.217 140 A C 2.649 180.239 177.584 0.010 0.000 1.191 140 A CA 1.752 53.804 52.037 0.026 0.000 0.623 140 A CB -1.188 17.831 19.000 0.031 0.000 0.826 140 A HN 0.347 nan 8.150 nan 0.000 0.444 141 V N -0.364 119.564 119.914 0.023 0.000 2.332 141 V HA -0.255 3.814 4.120 -0.085 0.000 0.248 141 V C 2.583 178.678 176.094 0.002 0.000 1.055 141 V CA 2.084 64.393 62.300 0.015 0.000 1.038 141 V CB -0.809 31.030 31.823 0.026 0.000 0.651 141 V HN 0.383 nan 8.190 nan 0.000 0.450 142 V N 0.469 120.396 119.914 0.021 0.000 2.270 142 V HA -0.197 3.872 4.120 -0.085 0.000 0.245 142 V C 2.530 178.625 176.094 0.002 0.000 1.043 142 V CA 2.190 64.505 62.300 0.025 0.000 1.014 142 V CB -0.475 31.382 31.823 0.057 0.000 0.645 142 V HN 0.558 nan 8.190 nan 0.000 0.447 143 V N -1.621 118.300 119.914 0.012 0.000 2.453 143 V HA -0.147 3.922 4.120 -0.085 0.000 0.247 143 V C 2.187 178.200 176.094 -0.135 0.000 1.048 143 V CA 1.696 63.991 62.300 -0.009 0.000 1.049 143 V CB -0.847 31.012 31.823 0.061 0.000 0.672 143 V HN 0.440 nan 8.190 nan 0.000 0.457 144 L N 0.459 121.569 121.223 -0.187 0.000 2.141 144 L HA -0.092 4.197 4.340 -0.085 0.000 0.209 144 L C 2.811 179.445 176.870 -0.393 0.000 1.094 144 L CA 1.949 56.538 54.840 -0.418 0.000 0.763 144 L CB -1.077 40.767 42.059 -0.357 0.000 0.908 144 L HN 0.348 nan 8.230 nan 0.000 0.437 145 T N -0.860 113.587 114.554 -0.178 0.000 2.821 145 T HA -0.185 4.114 4.350 -0.085 0.000 0.267 145 T C 1.909 176.543 174.700 -0.111 0.000 1.046 145 T CA 1.137 63.172 62.100 -0.107 0.000 1.139 145 T CB -0.084 68.763 68.868 -0.036 0.000 0.871 145 T HN 0.386 nan 8.240 nan 0.000 0.454 146 Q N 0.133 119.868 119.800 -0.107 0.000 2.079 146 Q HA 0.036 4.325 4.340 -0.085 0.000 0.200 146 Q C 2.298 178.229 176.000 -0.116 0.000 0.974 146 Q CA 0.962 56.717 55.803 -0.079 0.000 0.840 146 Q CB -0.152 28.559 28.738 -0.045 0.000 0.898 146 Q HN 0.372 nan 8.270 nan 0.000 0.430 147 I N 0.508 120.945 120.570 -0.220 0.000 2.617 147 I HA -0.125 3.994 4.170 -0.085 0.000 0.256 147 I C 1.941 177.902 176.117 -0.261 0.000 1.167 147 I CA 0.803 61.961 61.300 -0.237 0.000 1.469 147 I CB -0.504 37.333 38.000 -0.273 0.000 1.098 147 I HN 0.116 nan 8.210 nan 0.000 0.436 148 A N 0.941 123.523 122.820 -0.398 0.000 1.940 148 A HA -0.164 4.105 4.320 -0.085 0.000 0.219 148 A C 2.494 180.134 177.584 0.092 0.000 1.176 148 A CA 1.786 53.795 52.037 -0.047 0.000 0.631 148 A CB -0.754 18.269 19.000 0.039 0.000 0.814 148 A HN 0.503 nan 8.150 nan 0.000 0.446 149 A N -0.192 122.638 122.820 0.016 0.000 1.930 149 A HA -0.034 4.235 4.320 -0.085 0.000 0.217 149 A C 2.103 179.713 177.584 0.043 0.000 1.175 149 A CA 1.445 53.502 52.037 0.033 0.000 0.627 149 A CB -0.536 18.466 19.000 0.004 0.000 0.815 149 A HN 0.495 nan 8.150 nan 0.000 0.443 150 I N -0.248 120.339 120.570 0.027 0.000 2.202 150 I HA -0.250 3.869 4.170 -0.085 0.000 0.242 150 I C 2.964 179.127 176.117 0.077 0.000 1.091 150 I CA 1.049 62.352 61.300 0.005 0.000 1.368 150 I CB -0.325 37.645 38.000 -0.050 0.000 1.058 150 I HN 0.333 nan 8.210 nan 0.000 0.410 151 A N 0.690 123.665 122.820 0.259 0.000 1.940 151 A HA -0.279 3.990 4.320 -0.085 0.000 0.219 151 A C 2.363 180.126 177.584 0.299 0.000 1.176 151 A CA 1.950 54.271 52.037 0.473 0.000 0.631 151 A CB -0.605 18.865 19.000 0.784 0.000 0.814 151 A HN 0.403 nan 8.150 nan 0.000 0.446 152 K N -0.666 119.862 120.400 0.212 0.000 2.209 152 K HA -0.144 4.125 4.320 -0.085 0.000 0.204 152 K C 0.951 177.609 176.600 0.098 0.000 1.048 152 K CA 1.329 57.702 56.287 0.144 0.000 0.940 152 K CB 0.019 32.587 32.500 0.112 0.000 0.729 152 K HN 0.188 nan 8.250 nan 0.000 0.451 153 K N 0.355 120.800 120.400 0.074 0.000 2.358 153 K HA 0.210 4.479 4.320 -0.085 0.000 0.197 153 K C 0.145 176.758 176.600 0.023 0.000 1.025 153 K CA 0.128 56.435 56.287 0.034 0.000 1.104 153 K CB 0.481 32.982 32.500 0.003 0.000 0.855 153 K HN 0.169 nan 8.250 nan 0.000 0.531 154 L N 1.511 122.768 121.223 0.058 0.000 2.333 154 L HA 0.378 4.668 4.340 -0.085 0.000 0.269 154 L C 0.132 177.081 176.870 0.133 0.000 1.010 154 L CA -1.043 53.821 54.840 0.041 0.000 0.818 154 L CB 1.808 43.822 42.059 -0.075 0.000 1.306 154 L HN -0.052 nan 8.230 nan 0.000 0.430 155 K N 0.300 120.769 120.400 0.114 0.000 2.106 155 K HA 0.367 4.636 4.320 -0.085 0.000 0.246 155 K C 0.408 177.159 176.600 0.253 0.000 0.987 155 K CA -0.897 55.479 56.287 0.148 0.000 0.904 155 K CB 1.906 34.458 32.500 0.086 0.000 1.071 155 K HN 0.404 nan 8.250 nan 0.000 0.453 156 K N 0.664 121.191 120.400 0.212 0.000 2.044 156 K HA -0.237 4.032 4.320 -0.085 0.000 0.210 156 K C 1.884 178.646 176.600 0.270 0.000 1.049 156 K CA 1.941 58.366 56.287 0.230 0.000 0.927 156 K CB -0.505 32.037 32.500 0.071 0.000 0.713 156 K HN 0.746 nan 8.250 nan 0.000 0.443 157 A N 1.282 124.198 122.820 0.160 0.000 2.070 157 A HA -0.162 4.107 4.320 -0.085 0.000 0.220 157 A C 1.401 179.060 177.584 0.126 0.000 1.159 157 A CA 1.805 53.915 52.037 0.122 0.000 0.656 157 A CB -0.355 18.686 19.000 0.069 0.000 0.800 157 A HN 0.396 nan 8.150 nan 0.000 0.453 158 D N -1.158 119.316 120.400 0.124 0.000 2.264 158 D HA -0.142 4.447 4.640 -0.085 0.000 0.208 158 D C 1.279 177.555 176.300 -0.040 0.000 0.966 158 D CA 0.732 54.734 54.000 0.003 0.000 0.864 158 D CB -0.338 40.410 40.800 -0.086 0.000 0.933 158 D HN 0.758 nan 8.370 nan 0.000 0.499 159 W N 1.722 123.025 121.300 0.006 0.000 2.465 159 W HA 0.030 4.710 4.660 0.034 0.000 0.268 159 W C 2.411 178.929 176.519 -0.001 0.000 1.242 159 W CA 0.735 58.087 57.345 0.010 0.000 1.248 159 W CB -0.396 29.079 29.460 0.024 0.000 1.118 159 W HN -0.068 nan 8.180 nan 0.000 0.587 160 A N 0.217 123.138 122.820 0.169 0.000 2.076 160 A HA -0.169 4.100 4.320 -0.085 0.000 0.220 160 A C 1.846 179.433 177.584 0.006 0.000 1.160 160 A CA 1.360 53.447 52.037 0.084 0.000 0.653 160 A CB -0.295 18.739 19.000 0.057 0.000 0.801 160 A HN 0.042 nan 8.150 nan 0.000 0.455 161 K N -0.667 119.703 120.400 -0.049 0.000 2.358 161 K HA 0.313 4.582 4.320 -0.085 0.000 0.197 161 K C -0.324 176.160 176.600 -0.193 0.000 1.025 161 K CA 0.109 56.310 56.287 -0.144 0.000 1.104 161 K CB 0.372 32.787 32.500 -0.142 0.000 0.855 161 K HN 0.277 nan 8.250 nan 0.000 0.531 162 V N 1.311 121.141 119.914 -0.139 0.000 2.581 162 V HA 0.412 4.481 4.120 -0.085 0.000 0.303 162 V C -0.217 175.862 176.094 -0.024 0.000 1.041 162 V CA -0.959 61.245 62.300 -0.161 0.000 0.907 162 V CB 2.388 34.004 31.823 -0.345 0.000 0.994 162 V HN -0.233 nan 8.190 nan 0.000 0.442 163 V N 4.923 124.832 119.914 -0.010 0.000 2.656 163 V HA 0.519 4.588 4.120 -0.085 0.000 0.307 163 V C -0.620 175.516 176.094 0.071 0.000 1.051 163 V CA -0.591 61.758 62.300 0.082 0.000 0.893 163 V CB 2.131 34.040 31.823 0.143 0.000 0.999 163 V HN 0.578 nan 8.190 nan 0.000 0.426 164 I N 3.418 124.044 120.570 0.095 0.000 2.359 164 I HA 0.632 4.751 4.170 -0.085 0.000 0.294 164 I C 0.441 176.592 176.117 0.057 0.000 0.987 164 I CA -0.322 61.020 61.300 0.071 0.000 1.225 164 I CB 1.646 39.698 38.000 0.087 0.000 1.366 164 I HN 0.734 nan 8.210 nan 0.000 0.466 165 A N 7.028 129.881 122.820 0.055 0.000 2.267 165 A HA 0.390 4.660 4.320 -0.085 0.000 0.315 165 A C -1.063 176.541 177.584 0.033 0.000 1.297 165 A CA -0.476 51.591 52.037 0.051 0.000 0.865 165 A CB 0.295 19.333 19.000 0.063 0.000 1.165 165 A HN 0.565 nan 8.150 nan 0.000 0.513 166 Y N 2.279 122.522 120.300 -0.094 0.000 2.383 166 Y HA 0.471 4.967 4.550 -0.089 0.000 0.344 166 Y C -0.163 175.677 175.900 -0.100 0.000 0.986 166 Y CA -0.314 57.739 58.100 -0.078 0.000 1.175 166 Y CB 0.714 39.122 38.460 -0.087 0.000 1.152 166 Y HN 0.673 nan 8.280 nan 0.000 0.511 167 E N 8.758 128.464 120.200 -0.824 0.000 2.316 167 E HA 0.264 4.563 4.350 -0.085 0.000 0.254 167 E C -2.805 173.254 176.600 -0.902 0.000 0.902 167 E CA -2.345 53.548 56.400 -0.846 0.000 0.801 167 E CB 1.528 30.923 29.700 -0.509 0.000 1.270 167 E HN 0.461 nan 8.360 nan 0.000 0.414 168 P HA -0.029 nan 4.420 nan 0.000 0.271 168 P C 0.989 177.806 177.300 -0.805 0.000 1.220 168 P CA -0.101 62.419 63.100 -0.966 0.000 0.768 168 P CB 0.955 31.669 31.700 -1.644 0.000 0.848 169 V N 3.782 123.425 119.914 -0.452 0.000 2.469 169 V HA -0.191 3.878 4.120 -0.085 0.000 0.251 169 V C 1.914 177.902 176.094 -0.176 0.000 1.064 169 V CA 1.629 63.788 62.300 -0.235 0.000 1.066 169 V CB -1.323 30.447 31.823 -0.087 0.000 0.667 169 V HN 0.734 nan 8.190 nan 0.000 0.461 170 W N 0.438 121.710 121.300 -0.046 0.000 2.611 170 W HA 0.189 4.799 4.660 -0.083 0.000 0.251 170 W C 1.718 178.238 176.519 0.001 0.000 1.265 170 W CA 0.703 58.030 57.345 -0.029 0.000 1.295 170 W CB -0.621 28.832 29.460 -0.011 0.000 1.129 170 W HN 0.311 nan 8.180 nan 0.000 0.630 171 A N 0.833 123.474 122.820 -0.298 0.000 2.303 171 A HA 0.278 4.547 4.320 -0.085 0.000 0.217 171 A C 0.717 178.245 177.584 -0.094 0.000 1.205 171 A CA -0.199 51.735 52.037 -0.172 0.000 0.875 171 A CB -0.388 18.350 19.000 -0.436 0.000 0.910 171 A HN 0.184 nan 8.150 nan 0.000 0.501 172 I N 0.409 120.912 120.570 -0.111 0.000 2.312 172 I HA 0.393 4.513 4.170 -0.085 0.000 0.291 172 I C 1.449 177.583 176.117 0.029 0.000 1.031 172 I CA 0.534 61.808 61.300 -0.043 0.000 1.293 172 I CB 0.787 38.756 38.000 -0.052 0.000 1.403 172 I HN 0.372 nan 8.210 nan 0.000 0.484 173 G N 4.129 112.959 108.800 0.050 0.000 2.175 173 G HA2 -0.351 3.558 3.960 -0.085 0.000 0.265 173 G HA3 -0.351 3.558 3.960 -0.085 0.000 0.265 173 G C 0.823 175.757 174.900 0.057 0.000 0.979 173 G CA 0.913 46.051 45.100 0.063 0.000 0.663 173 G HN 0.708 nan 8.290 nan 0.000 0.533 174 T N -3.026 111.566 114.554 0.063 0.000 3.022 174 T HA 0.437 4.736 4.350 -0.085 0.000 0.250 174 T C 2.420 177.167 174.700 0.079 0.000 1.060 174 T CA 1.474 63.618 62.100 0.073 0.000 1.013 174 T CB 0.405 69.335 68.868 0.104 0.000 0.982 174 T HN 2.080 nan 8.240 nan 0.000 0.508 175 G N 1.369 110.218 108.800 0.081 0.000 2.175 175 G HA2 -0.303 3.606 3.960 -0.085 0.000 0.265 175 G HA3 -0.303 3.606 3.960 -0.085 0.000 0.265 175 G C 0.068 175.033 174.900 0.109 0.000 0.979 175 G CA 0.415 45.565 45.100 0.082 0.000 0.663 175 G HN 0.690 nan 8.290 nan 0.000 0.533 176 K N 0.763 121.254 120.400 0.152 0.000 2.257 176 K HA 0.590 4.859 4.320 -0.085 0.000 0.270 176 K C 0.433 177.200 176.600 0.278 0.000 1.098 176 K CA -0.433 55.986 56.287 0.219 0.000 0.943 176 K CB 1.118 33.787 32.500 0.283 0.000 1.316 176 K HN 0.207 nan 8.250 nan 0.000 0.447 177 V N 3.230 123.279 119.914 0.224 0.000 2.775 177 V HA 0.438 4.507 4.120 -0.085 0.000 0.299 177 V C 0.018 176.292 176.094 0.301 0.000 1.062 177 V CA -0.365 62.080 62.300 0.242 0.000 1.063 177 V CB 1.023 32.945 31.823 0.165 0.000 0.994 177 V HN 0.891 nan 8.190 nan 0.000 0.483 178 A N 4.592 127.582 122.820 0.282 0.000 2.498 178 A HA 0.452 4.721 4.320 -0.085 0.000 0.239 178 A C 0.710 178.340 177.584 0.077 0.000 1.068 178 A CA 0.448 52.649 52.037 0.273 0.000 0.766 178 A CB -0.171 18.920 19.000 0.153 0.000 1.003 178 A HN 1.295 nan 8.150 nan 0.000 0.497 179 T N 0.702 115.326 114.554 0.116 0.000 2.856 179 T HA 0.293 4.593 4.350 -0.085 0.000 0.306 179 T C -1.791 172.891 174.700 -0.030 0.000 1.062 179 T CA -0.830 61.291 62.100 0.035 0.000 1.083 179 T CB 0.297 69.192 68.868 0.045 0.000 0.984 179 T HN 0.378 nan 8.240 nan 0.000 0.542 180 P HA -0.176 nan 4.420 nan 0.000 0.216 180 P C 1.851 179.118 177.300 -0.056 0.000 1.150 180 P CA 0.891 63.950 63.100 -0.068 0.000 0.843 180 P CB 0.002 31.679 31.700 -0.038 0.000 0.787 181 Q N 0.183 119.972 119.800 -0.019 0.000 2.050 181 Q HA -0.234 4.055 4.340 -0.085 0.000 0.202 181 Q C 2.119 178.129 176.000 0.017 0.000 0.980 181 Q CA 1.886 57.686 55.803 -0.004 0.000 0.840 181 Q CB -0.561 28.182 28.738 0.008 0.000 0.898 181 Q HN 0.348 nan 8.270 nan 0.000 0.424 182 Q N -0.206 119.627 119.800 0.055 0.000 2.050 182 Q HA -0.140 4.149 4.340 -0.085 0.000 0.202 182 Q C 2.118 178.192 176.000 0.123 0.000 0.980 182 Q CA 1.683 57.565 55.803 0.132 0.000 0.840 182 Q CB -0.236 28.652 28.738 0.250 0.000 0.898 182 Q HN 0.483 nan 8.270 nan 0.000 0.424 183 A N 0.851 123.687 122.820 0.027 0.000 1.865 183 A HA -0.302 3.968 4.320 -0.085 0.000 0.217 183 A C 2.068 179.588 177.584 -0.107 0.000 1.191 183 A CA 1.865 53.878 52.037 -0.039 0.000 0.623 183 A CB -0.718 18.068 19.000 -0.357 0.000 0.826 183 A HN 0.314 nan 8.150 nan 0.000 0.444 184 Q N 0.207 119.933 119.800 -0.123 0.000 2.096 184 Q HA -0.222 4.067 4.340 -0.085 0.000 0.204 184 Q C 1.943 177.930 176.000 -0.022 0.000 0.982 184 Q CA 2.505 58.250 55.803 -0.097 0.000 0.850 184 Q CB -0.472 28.220 28.738 -0.077 0.000 0.901 184 Q HN 0.770 nan 8.270 nan 0.000 0.422 185 E N -1.014 119.183 120.200 -0.004 0.000 2.077 185 E HA -0.190 4.109 4.350 -0.085 0.000 0.193 185 E C 1.724 178.318 176.600 -0.010 0.000 0.989 185 E CA 1.084 57.488 56.400 0.007 0.000 0.800 185 E CB -0.270 29.444 29.700 0.023 0.000 0.746 185 E HN 0.455 nan 8.360 nan 0.000 0.452 186 A N 0.703 123.499 122.820 -0.040 0.000 1.873 186 A HA -0.175 4.095 4.320 -0.085 0.000 0.215 186 A C 1.934 179.428 177.584 -0.149 0.000 1.186 186 A CA 1.521 53.427 52.037 -0.218 0.000 0.616 186 A CB -0.896 17.714 19.000 -0.650 0.000 0.823 186 A HN 0.424 nan 8.150 nan 0.000 0.442 187 H N -0.834 118.124 119.070 -0.186 0.000 2.389 187 H HA -0.040 4.469 4.556 -0.079 0.000 0.299 187 H C 2.527 177.825 175.328 -0.049 0.000 1.081 187 H CA 0.828 56.822 56.048 -0.089 0.000 1.345 187 H CB 0.034 29.787 29.762 -0.015 0.000 1.393 187 H HN 0.568 nan 8.280 nan 0.000 0.520 188 A N 1.250 124.118 122.820 0.081 0.000 1.933 188 A HA -0.138 4.131 4.320 -0.085 0.000 0.218 188 A C 2.407 180.011 177.584 0.035 0.000 1.175 188 A CA 1.106 53.169 52.037 0.043 0.000 0.628 188 A CB -0.635 18.378 19.000 0.022 0.000 0.814 188 A HN 0.334 nan 8.150 nan 0.000 0.444 189 L N -0.137 121.096 121.223 0.017 0.000 2.017 189 L HA -0.120 4.170 4.340 -0.085 0.000 0.208 189 L C 2.239 179.143 176.870 0.057 0.000 1.073 189 L CA 1.882 56.738 54.840 0.026 0.000 0.745 189 L CB -0.343 41.712 42.059 -0.007 0.000 0.894 189 L HN 0.408 nan 8.230 nan 0.000 0.432 190 I N -0.554 120.022 120.570 0.010 0.000 2.208 190 I HA -0.309 3.810 4.170 -0.085 0.000 0.245 190 I C 2.789 178.981 176.117 0.124 0.000 1.097 190 I CA 1.584 62.909 61.300 0.041 0.000 1.363 190 I CB -0.409 37.564 38.000 -0.044 0.000 1.051 190 I HN 0.280 nan 8.210 nan 0.000 0.413 191 R N 0.137 120.683 120.500 0.078 0.000 2.092 191 R HA -0.156 4.133 4.340 -0.085 0.000 0.231 191 R C 2.545 178.881 176.300 0.060 0.000 1.119 191 R CA 1.549 57.689 56.100 0.067 0.000 0.970 191 R CB -0.166 30.162 30.300 0.046 0.000 0.864 191 R HN 0.220 nan 8.270 nan 0.000 0.440 192 S N -0.379 115.363 115.700 0.069 0.000 2.368 192 S HA -0.191 4.228 4.470 -0.085 0.000 0.225 192 S C 1.480 176.117 174.600 0.062 0.000 1.030 192 S CA 1.306 59.535 58.200 0.048 0.000 0.999 192 S CB -0.303 62.928 63.200 0.050 0.000 0.844 192 S HN 0.602 nan 8.310 nan 0.000 0.459 193 W N 1.561 122.833 121.300 -0.047 0.000 2.379 193 W HA -0.084 4.500 4.660 -0.127 0.000 0.307 193 W C 1.941 178.406 176.519 -0.091 0.000 1.200 193 W CA 1.372 58.687 57.345 -0.049 0.000 1.297 193 W CB -0.537 28.908 29.460 -0.025 0.000 1.140 193 W HN 0.070 nan 8.180 nan 0.000 0.507 194 V N 0.193 120.222 119.914 0.192 0.000 2.332 194 V HA -0.342 3.727 4.120 -0.085 0.000 0.248 194 V C 2.477 178.394 176.094 -0.295 0.000 1.055 194 V CA 2.191 64.424 62.300 -0.111 0.000 1.038 194 V CB -1.436 30.351 31.823 -0.061 0.000 0.651 194 V HN 0.348 nan 8.190 nan 0.000 0.450 195 S N 0.561 116.155 115.700 -0.177 0.000 2.368 195 S HA -0.200 4.219 4.470 -0.085 0.000 0.225 195 S C 2.249 176.714 174.600 -0.226 0.000 1.030 195 S CA 2.214 60.309 58.200 -0.174 0.000 0.999 195 S CB -0.323 62.818 63.200 -0.100 0.000 0.844 195 S HN 0.821 nan 8.310 nan 0.000 0.459 196 S N 0.556 116.098 115.700 -0.264 0.000 2.395 196 S HA 0.136 4.556 4.470 -0.085 0.000 0.225 196 S C 1.727 176.088 174.600 -0.398 0.000 1.027 196 S CA 0.345 58.375 58.200 -0.284 0.000 0.965 196 S CB -0.266 62.791 63.200 -0.239 0.000 0.812 196 S HN 0.341 nan 8.310 nan 0.000 0.482 197 K N 0.747 120.755 120.400 -0.652 0.000 2.284 197 K HA 0.352 4.621 4.320 -0.085 0.000 0.198 197 K C 1.663 177.948 176.600 -0.524 0.000 1.048 197 K CA 0.410 56.264 56.287 -0.720 0.000 0.987 197 K CB -0.154 31.534 32.500 -1.354 0.000 0.800 197 K HN 0.416 nan 8.250 nan 0.000 0.486 198 I N -1.263 118.991 120.570 -0.527 0.000 3.565 198 I HA 0.233 4.352 4.170 -0.085 0.000 0.287 198 I C 0.806 176.726 176.117 -0.328 0.000 1.193 198 I CA 0.436 61.465 61.300 -0.453 0.000 1.402 198 I CB -0.266 37.284 38.000 -0.750 0.000 1.284 198 I HN 0.072 nan 8.210 nan 0.000 0.454 199 G N 0.331 108.949 108.800 -0.304 0.000 2.318 199 G HA2 0.307 4.216 3.960 -0.085 0.000 0.302 199 G HA3 0.307 4.216 3.960 -0.085 0.000 0.302 199 G C 0.296 175.092 174.900 -0.174 0.000 1.633 199 G CA -0.185 44.793 45.100 -0.204 0.000 0.965 199 G HN 0.175 nan 8.290 nan 0.000 0.698 200 A N 0.671 123.417 122.820 -0.124 0.000 1.972 200 A HA 0.048 4.318 4.320 -0.085 0.000 0.219 200 A C 2.136 179.677 177.584 -0.072 0.000 1.169 200 A CA 2.599 54.581 52.037 -0.090 0.000 0.635 200 A CB -0.482 18.478 19.000 -0.068 0.000 0.810 200 A HN 1.053 nan 8.150 nan 0.000 0.446 201 D N 0.275 120.633 120.400 -0.069 0.000 2.097 201 D HA -0.133 4.456 4.640 -0.085 0.000 0.195 201 D C 1.760 178.034 176.300 -0.043 0.000 0.989 201 D CA 1.632 55.605 54.000 -0.045 0.000 0.827 201 D CB -1.207 39.571 40.800 -0.036 0.000 0.966 201 D HN 0.226 nan 8.370 nan 0.000 0.456 202 V N 1.464 121.329 119.914 -0.081 0.000 2.295 202 V HA -0.215 3.854 4.120 -0.085 0.000 0.246 202 V C 2.852 178.902 176.094 -0.073 0.000 1.049 202 V CA 2.044 64.291 62.300 -0.088 0.000 1.024 202 V CB -1.108 30.569 31.823 -0.243 0.000 0.648 202 V HN 0.402 nan 8.190 nan 0.000 0.447 203 A N 0.564 123.319 122.820 -0.109 0.000 1.940 203 A HA -0.118 4.152 4.320 -0.085 0.000 0.219 203 A C 2.404 179.980 177.584 -0.012 0.000 1.176 203 A CA 1.969 53.967 52.037 -0.064 0.000 0.631 203 A CB -1.204 17.751 19.000 -0.076 0.000 0.814 203 A HN 0.553 nan 8.150 nan 0.000 0.446 204 G N -0.885 107.906 108.800 -0.014 0.000 2.432 204 G HA2 -0.138 3.771 3.960 -0.085 0.000 0.219 204 G HA3 -0.138 3.771 3.960 -0.085 0.000 0.219 204 G C 1.328 176.243 174.900 0.026 0.000 1.135 204 G CA 0.907 46.009 45.100 0.004 0.000 0.767 204 G HN 0.534 nan 8.290 nan 0.000 0.550 205 E N -0.598 119.623 120.200 0.035 0.000 2.452 205 E HA 0.112 4.411 4.350 -0.085 0.000 0.197 205 E C 0.428 177.080 176.600 0.086 0.000 1.022 205 E CA -0.492 55.943 56.400 0.059 0.000 0.890 205 E CB 0.215 29.951 29.700 0.061 0.000 0.918 205 E HN 0.312 nan 8.360 nan 0.000 0.496 206 L N 2.371 123.650 121.223 0.093 0.000 2.462 206 L HA 0.073 4.362 4.340 -0.085 0.000 0.272 206 L C -0.160 176.782 176.870 0.119 0.000 1.166 206 L CA 0.081 55.003 54.840 0.137 0.000 0.880 206 L CB 0.298 42.448 42.059 0.153 0.000 1.142 206 L HN -0.280 nan 8.230 nan 0.000 0.473 207 R N 5.559 126.138 120.500 0.132 0.000 2.340 207 R HA 0.516 4.805 4.340 -0.085 0.000 0.300 207 R C -0.781 175.585 176.300 0.110 0.000 1.069 207 R CA 0.133 56.306 56.100 0.122 0.000 0.984 207 R CB 0.463 30.846 30.300 0.139 0.000 1.003 207 R HN 0.619 nan 8.270 nan 0.000 0.459 208 I N 5.231 125.855 120.570 0.090 0.000 2.411 208 I HA 0.263 4.382 4.170 -0.085 0.000 0.284 208 I C -0.482 175.687 176.117 0.088 0.000 1.012 208 I CA -0.510 60.798 61.300 0.013 0.000 1.119 208 I CB 0.899 38.834 38.000 -0.108 0.000 1.261 208 I HN 0.280 nan 8.210 nan 0.000 0.448 209 L N 5.643 126.924 121.223 0.098 0.000 2.357 209 L HA 0.422 4.711 4.340 -0.085 0.000 0.273 209 L C -0.617 176.453 176.870 0.332 0.000 1.080 209 L CA -0.848 54.100 54.840 0.180 0.000 0.803 209 L CB 0.958 43.094 42.059 0.128 0.000 1.174 209 L HN 0.453 nan 8.230 nan 0.000 0.443 210 Y N 0.853 121.350 120.300 0.328 0.000 2.342 210 Y HA 0.692 5.192 4.550 -0.084 0.000 0.334 210 Y C 0.126 176.237 175.900 0.352 0.000 1.067 210 Y CA -0.447 57.911 58.100 0.431 0.000 1.128 210 Y CB 1.776 40.476 38.460 0.401 0.000 1.200 210 Y HN 0.556 nan 8.280 nan 0.000 0.464 211 G N 1.346 109.597 108.800 -0.915 0.000 2.672 211 G HA2 0.552 4.462 3.960 -0.085 0.000 0.292 211 G HA3 0.552 4.462 3.960 -0.085 0.000 0.292 211 G C -0.790 173.539 174.900 -0.952 0.000 1.375 211 G CA -0.703 44.009 45.100 -0.647 0.000 0.890 211 G HN 1.425 nan 8.290 nan 0.000 0.476 212 G N -0.646 107.918 108.800 -0.393 0.000 2.673 212 G HA2 0.394 4.303 3.960 -0.085 0.000 0.566 212 G HA3 0.394 4.303 3.960 -0.085 0.000 0.566 212 G C 0.381 175.305 174.900 0.041 0.000 1.170 212 G CA 0.256 45.226 45.100 -0.217 0.000 1.242 212 G HN 1.937 nan 8.290 nan 0.000 0.568 213 S N -2.053 113.681 115.700 0.057 0.000 3.635 213 S HA -0.226 4.193 4.470 -0.085 0.000 0.328 213 S C 0.999 175.674 174.600 0.125 0.000 1.135 213 S CA 0.775 59.033 58.200 0.097 0.000 0.942 213 S CB -1.497 61.768 63.200 0.108 0.000 0.930 213 S HN 1.835 nan 8.310 nan 0.000 0.512 214 V N 3.277 123.271 119.914 0.134 0.000 2.655 214 V HA 0.297 4.366 4.120 -0.085 0.000 0.300 214 V C 0.836 176.930 176.094 0.001 0.000 1.044 214 V CA 0.318 62.656 62.300 0.063 0.000 1.095 214 V CB 0.604 32.437 31.823 0.016 0.000 0.952 214 V HN 0.743 nan 8.190 nan 0.000 0.485 215 N N 2.827 121.500 118.700 -0.046 0.000 3.102 215 N HA 0.396 5.085 4.740 -0.085 0.000 0.299 215 N C 0.961 176.425 175.510 -0.076 0.000 1.482 215 N CA -0.321 52.709 53.050 -0.033 0.000 0.785 215 N CB 1.824 40.312 38.487 0.002 0.000 1.680 215 N HN 0.445 nan 8.380 nan 0.000 0.594 216 G N -0.044 108.732 108.800 -0.040 0.000 2.432 216 G HA2 -0.269 3.640 3.960 -0.085 0.000 0.219 216 G HA3 -0.269 3.640 3.960 -0.085 0.000 0.219 216 G C 1.306 176.175 174.900 -0.052 0.000 1.135 216 G CA 0.856 45.927 45.100 -0.048 0.000 0.767 216 G HN 0.706 nan 8.290 nan 0.000 0.550 217 K N 0.937 121.315 120.400 -0.036 0.000 2.137 217 K HA -0.009 4.260 4.320 -0.085 0.000 0.202 217 K C 1.880 178.459 176.600 -0.035 0.000 1.052 217 K CA 1.331 57.601 56.287 -0.027 0.000 0.961 217 K CB -0.313 32.181 32.500 -0.011 0.000 0.741 217 K HN 0.402 nan 8.250 nan 0.000 0.452 218 N N 1.310 119.981 118.700 -0.048 0.000 2.373 218 N HA 0.068 4.757 4.740 -0.085 0.000 0.181 218 N C 1.687 177.146 175.510 -0.085 0.000 1.082 218 N CA 0.701 53.723 53.050 -0.046 0.000 0.885 218 N CB 0.178 38.652 38.487 -0.021 0.000 0.977 218 N HN 0.219 nan 8.380 nan 0.000 0.462 219 A N 1.178 123.890 122.820 -0.181 0.000 1.898 219 A HA -0.053 4.217 4.320 -0.085 0.000 0.216 219 A C 2.307 179.867 177.584 -0.038 0.000 1.181 219 A CA 1.098 52.905 52.037 -0.384 0.000 0.620 219 A CB -0.656 17.939 19.000 -0.674 0.000 0.819 219 A HN 0.305 nan 8.150 nan 0.000 0.442 220 R N -0.839 119.663 120.500 0.003 0.000 2.096 220 R HA -0.110 4.180 4.340 -0.085 0.000 0.235 220 R C 2.134 178.519 176.300 0.142 0.000 1.127 220 R CA 1.916 58.075 56.100 0.098 0.000 0.968 220 R CB -0.458 29.861 30.300 0.031 0.000 0.861 220 R HN 0.517 nan 8.270 nan 0.000 0.440 221 T N 1.305 115.906 114.554 0.079 0.000 2.708 221 T HA -0.110 4.189 4.350 -0.085 0.000 0.266 221 T C 1.772 176.526 174.700 0.089 0.000 1.037 221 T CA 1.210 63.348 62.100 0.064 0.000 1.146 221 T CB -0.120 68.763 68.868 0.026 0.000 0.865 221 T HN 0.161 nan 8.240 nan 0.000 0.435 222 L N -0.365 120.936 121.223 0.129 0.000 2.079 222 L HA -0.109 4.180 4.340 -0.085 0.000 0.210 222 L C 2.322 179.314 176.870 0.204 0.000 1.081 222 L CA 1.406 56.337 54.840 0.153 0.000 0.752 222 L CB -0.513 41.703 42.059 0.262 0.000 0.896 222 L HN 0.268 nan 8.230 nan 0.000 0.433 223 Y N 0.484 120.947 120.300 0.271 0.000 2.421 223 Y HA -0.217 4.281 4.550 -0.086 0.000 0.292 223 Y C 2.527 178.455 175.900 0.046 0.000 1.136 223 Y CA 1.066 59.261 58.100 0.159 0.000 1.255 223 Y CB 0.021 38.615 38.460 0.223 0.000 0.991 223 Y HN 0.222 nan 8.280 nan 0.000 0.552 224 Q N 0.203 120.037 119.800 0.057 0.000 2.364 224 Q HA -0.095 4.195 4.340 -0.085 0.000 0.207 224 Q C 0.366 176.300 176.000 -0.110 0.000 0.970 224 Q CA 0.707 56.495 55.803 -0.024 0.000 0.888 224 Q CB -0.381 28.372 28.738 0.026 0.000 0.951 224 Q HN 0.496 nan 8.270 nan 0.000 0.469 225 Q N 0.636 120.354 119.800 -0.137 0.000 2.392 225 Q HA 0.033 4.323 4.340 -0.085 0.000 0.262 225 Q C 1.092 176.984 176.000 -0.180 0.000 1.003 225 Q CA 0.106 55.825 55.803 -0.141 0.000 0.888 225 Q CB 0.624 29.273 28.738 -0.148 0.000 1.260 225 Q HN 0.195 nan 8.270 nan 0.000 0.435 226 R N 1.910 122.338 120.500 -0.120 0.000 2.119 226 R HA -0.179 4.110 4.340 -0.085 0.000 0.246 226 R C 0.081 176.321 176.300 -0.100 0.000 1.146 226 R CA 1.820 57.861 56.100 -0.099 0.000 0.962 226 R CB 0.325 30.592 30.300 -0.056 0.000 0.863 226 R HN 0.595 nan 8.270 nan 0.000 0.442 227 D N -0.049 120.303 120.400 -0.080 0.000 2.402 227 D HA 0.086 4.675 4.640 -0.085 0.000 0.216 227 D C -0.650 175.684 176.300 0.058 0.000 1.128 227 D CA 0.072 54.072 54.000 -0.001 0.000 0.833 227 D CB 0.938 41.775 40.800 0.061 0.000 0.971 227 D HN -0.011 nan 8.370 nan 0.000 0.503 228 V N 1.619 121.454 119.914 -0.131 0.000 2.383 228 V HA 0.166 4.235 4.120 -0.085 0.000 0.275 228 V C 0.537 176.496 176.094 -0.225 0.000 1.036 228 V CA -0.355 61.849 62.300 -0.160 0.000 0.889 228 V CB 1.196 32.817 31.823 -0.336 0.000 0.985 228 V HN 0.014 nan 8.190 nan 0.000 0.459 229 N N 3.521 122.212 118.700 -0.015 0.000 2.275 229 N HA 0.532 5.221 4.740 -0.085 0.000 0.236 229 N C 0.458 176.045 175.510 0.128 0.000 1.154 229 N CA 0.331 53.418 53.050 0.062 0.000 0.866 229 N CB 1.151 39.695 38.487 0.095 0.000 1.093 229 N HN 0.925 nan 8.380 nan 0.000 0.515 230 G N 0.173 108.910 108.800 -0.105 0.000 2.278 230 G HA2 0.101 4.010 3.960 -0.085 0.000 0.265 230 G HA3 0.101 4.010 3.960 -0.085 0.000 0.265 230 G C -1.965 172.482 174.900 -0.755 0.000 1.329 230 G CA -1.000 43.870 45.100 -0.384 0.000 1.017 230 G HN 0.030 nan 8.290 nan 0.000 0.472 231 F N -0.847 119.235 119.950 0.220 0.000 2.619 231 F HA 0.734 5.212 4.527 -0.082 0.000 0.308 231 F C -0.396 175.510 175.800 0.176 0.000 1.097 231 F CA -0.787 57.340 58.000 0.212 0.000 0.953 231 F CB 2.198 41.319 39.000 0.201 0.000 1.287 231 F HN 0.504 nan 8.300 nan 0.000 0.446 232 L N 2.700 124.121 121.223 0.330 0.000 2.305 232 L HA 0.928 5.217 4.340 -0.085 0.000 0.284 232 L C -0.585 176.410 176.870 0.208 0.000 1.013 232 L CA -0.257 54.718 54.840 0.223 0.000 0.819 232 L CB 0.642 42.785 42.059 0.140 0.000 1.227 232 L HN 0.774 nan 8.230 nan 0.000 0.417 233 A N 3.071 126.013 122.820 0.202 0.000 2.524 233 A HA 0.910 5.179 4.320 -0.085 0.000 0.286 233 A C -0.134 177.492 177.584 0.071 0.000 1.203 233 A CA -0.209 51.932 52.037 0.173 0.000 0.736 233 A CB 0.590 19.769 19.000 0.298 0.000 1.322 233 A HN 0.843 nan 8.150 nan 0.000 0.424 239 K N 3.657 124.064 120.400 0.012 0.000 2.536 239 K HA 0.624 4.893 4.320 -0.085 0.000 0.269 239 K C -2.334 174.349 176.600 0.139 0.000 0.965 239 K CA -1.672 54.625 56.287 0.016 0.000 0.860 239 K CB 1.981 34.501 32.500 0.034 0.000 1.423 239 K HN -0.033 nan 8.250 nan 0.000 0.438 240 P HA -0.262 nan 4.420 nan 0.000 0.217 240 P C 0.679 178.097 177.300 0.195 0.000 1.148 240 P CA 1.375 64.540 63.100 0.110 0.000 0.828 240 P CB 0.148 31.860 31.700 0.021 0.000 0.783 241 E N -1.480 118.810 120.200 0.150 0.000 2.472 241 E HA -0.178 4.121 4.350 -0.085 0.000 0.200 241 E C 1.607 178.308 176.600 0.168 0.000 1.046 241 E CA 0.197 56.670 56.400 0.122 0.000 0.871 241 E CB -1.145 28.598 29.700 0.071 0.000 0.806 241 E HN 0.159 nan 8.360 nan 0.000 0.533 242 F N 1.794 121.807 119.950 0.104 0.000 2.202 242 F HA -0.193 4.282 4.527 -0.086 0.000 0.301 242 F C 1.876 177.681 175.800 0.008 0.000 1.082 242 F CA 1.107 59.145 58.000 0.064 0.000 1.313 242 F CB -0.113 38.959 39.000 0.120 0.000 1.024 242 F HN -0.099 nan 8.300 nan 0.000 0.495 243 V N 0.262 120.226 119.914 0.084 0.000 2.392 243 V HA -0.318 3.751 4.120 -0.085 0.000 0.249 243 V C 2.054 178.076 176.094 -0.119 0.000 1.059 243 V CA 2.272 64.545 62.300 -0.045 0.000 1.051 243 V CB -0.657 31.237 31.823 0.118 0.000 0.658 243 V HN 0.298 nan 8.190 nan 0.000 0.455 244 D N -0.313 120.046 120.400 -0.068 0.000 2.183 244 D HA -0.028 4.561 4.640 -0.085 0.000 0.203 244 D C 2.081 178.296 176.300 -0.142 0.000 0.969 244 D CA 1.003 54.956 54.000 -0.079 0.000 0.842 244 D CB 0.010 40.786 40.800 -0.041 0.000 0.957 244 D HN 0.410 nan 8.370 nan 0.000 0.484 245 I N 0.853 121.303 120.570 -0.200 0.000 2.252 245 I HA -0.211 3.909 4.170 -0.085 0.000 0.245 245 I C 2.392 178.346 176.117 -0.271 0.000 1.102 245 I CA 0.633 61.780 61.300 -0.255 0.000 1.385 245 I CB -0.134 37.735 38.000 -0.220 0.000 1.064 245 I HN -0.075 nan 8.210 nan 0.000 0.414 246 I N 0.923 121.204 120.570 -0.482 0.000 2.118 246 I HA -0.344 3.776 4.170 -0.085 0.000 0.241 246 I C 2.468 178.502 176.117 -0.139 0.000 1.070 246 I CA 1.692 62.751 61.300 -0.401 0.000 1.327 246 I CB -0.468 37.210 38.000 -0.537 0.000 1.034 246 I HN 0.167 nan 8.210 nan 0.000 0.405 247 K N 0.804 121.136 120.400 -0.114 0.000 2.147 247 K HA -0.126 4.143 4.320 -0.085 0.000 0.205 247 K C 2.113 178.639 176.600 -0.123 0.000 1.049 247 K CA 1.375 57.630 56.287 -0.053 0.000 0.936 247 K CB -0.262 32.207 32.500 -0.052 0.000 0.722 247 K HN 0.350 nan 8.250 nan 0.000 0.446 248 A N 1.260 124.010 122.820 -0.118 0.000 2.121 248 A HA -0.095 4.174 4.320 -0.085 0.000 0.218 248 A C 1.973 179.424 177.584 -0.222 0.000 1.154 248 A CA 1.633 53.615 52.037 -0.092 0.000 0.679 248 A CB -0.656 18.322 19.000 -0.037 0.000 0.795 248 A HN 0.432 nan 8.150 nan 0.000 0.458 249 T N -3.703 110.624 114.554 -0.378 0.000 3.169 249 T HA 0.377 4.676 4.350 -0.085 0.000 0.250 249 T C 0.324 174.510 174.700 -0.857 0.000 1.111 249 T CA 0.288 61.828 62.100 -0.935 0.000 1.010 249 T CB -0.062 68.524 68.868 -0.470 0.000 0.984 249 T HN 0.420 nan 8.240 nan 0.000 0.537 250 Q N 0.000 119.309 119.800 -0.818 0.000 2.315 250 Q HA 0.000 4.289 4.340 -0.085 0.000 0.214 250 Q CA 0.000 55.368 55.803 -0.726 0.000 1.022 250 Q CB 0.000 28.495 28.738 -0.404 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481