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 1bx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIKVFGHPAS IATRRVLIAL HEKNLDFELV HVELKDGEHK KEPFLSRNPF DATA SEQUENCE GQVPAFEDGD LKLFESRAIT QYIAHRYENQ GTNLLQTDSK NISQYAIMAI DATA SEQUENCE GMQVEDHQFD PVASKLAFEQ IFKSIYGLTT DEAVVAEEEA KLAKVLDVYE DATA SEQUENCE ARLKEFKYLA GETFTLTDLH HIPAIQYLLG TPTKKLFTER PRVNEWVAEI DATA SEQUENCE TKRPASEKVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 I N 1.393 121.954 120.570 -0.014 0.000 2.325 2 I HA 0.395 4.559 4.170 -0.010 0.000 0.291 2 I C -0.023 176.039 176.117 -0.092 0.000 1.019 2 I CA -0.283 60.958 61.300 -0.098 0.000 1.302 2 I CB 1.498 39.515 38.000 0.028 0.000 1.401 2 I HN 0.086 nan 8.210 nan 0.000 0.485 3 K N 5.941 126.209 120.400 -0.220 0.000 2.545 3 K HA 0.512 4.826 4.320 -0.010 0.000 0.252 3 K C -1.266 175.132 176.600 -0.338 0.000 0.948 3 K CA -0.650 55.475 56.287 -0.270 0.000 0.827 3 K CB 2.750 35.063 32.500 -0.312 0.000 1.128 3 K HN 0.271 nan 8.250 nan 0.000 0.429 4 V N 4.025 123.801 119.914 -0.230 0.000 2.383 4 V HA 0.368 4.482 4.120 -0.010 0.000 0.275 4 V C -0.637 175.366 176.094 -0.151 0.000 1.036 4 V CA -0.617 61.664 62.300 -0.032 0.000 0.889 4 V CB 0.174 32.013 31.823 0.027 0.000 0.985 4 V HN 0.523 nan 8.190 nan 0.000 0.459 5 F N 3.832 123.908 119.950 0.210 0.000 2.334 5 F HA 0.797 5.319 4.527 -0.008 0.000 0.367 5 F C 0.844 176.819 175.800 0.292 0.000 1.115 5 F CA -0.101 58.063 58.000 0.274 0.000 1.116 5 F CB 1.477 40.706 39.000 0.381 0.000 1.230 5 F HN 0.702 nan 8.300 nan 0.000 0.484 6 G N 1.567 110.563 108.800 0.326 0.000 2.490 6 G HA2 0.314 4.268 3.960 -0.010 0.000 0.308 6 G HA3 0.314 4.268 3.960 -0.010 0.000 0.308 6 G C -2.267 172.815 174.900 0.305 0.000 1.286 6 G CA -0.805 44.461 45.100 0.276 0.000 0.825 6 G HN 0.532 nan 8.290 nan 0.000 0.479 7 H N 1.126 120.314 119.070 0.198 0.000 2.539 7 H HA 0.516 5.067 4.556 -0.009 0.000 0.332 7 H C -1.437 174.009 175.328 0.197 0.000 1.031 7 H CA -1.997 54.217 56.048 0.277 0.000 1.206 7 H CB 2.893 32.757 29.762 0.171 0.000 1.446 7 H HN 0.196 nan 8.280 nan 0.000 0.496 8 P HA -0.154 nan 4.420 nan 0.000 0.226 8 P C 0.543 178.012 177.300 0.280 0.000 1.146 8 P CA 1.219 64.402 63.100 0.139 0.000 0.773 8 P CB 0.278 31.951 31.700 -0.045 0.000 0.772 9 A N -0.662 122.473 122.820 0.525 0.000 2.220 9 A HA 0.136 4.450 4.320 -0.010 0.000 0.211 9 A C 1.353 179.222 177.584 0.476 0.000 1.176 9 A CA 0.089 52.438 52.037 0.520 0.000 0.834 9 A CB -0.470 18.865 19.000 0.558 0.000 0.868 9 A HN 0.235 nan 8.150 nan 0.000 0.488 10 S N -0.076 115.834 115.700 0.349 0.000 2.531 10 S HA 0.308 4.772 4.470 -0.010 0.000 0.279 10 S C 1.197 175.934 174.600 0.228 0.000 1.305 10 S CA -0.489 57.828 58.200 0.195 0.000 1.058 10 S CB -0.005 63.279 63.200 0.139 0.000 0.899 10 S HN 0.332 nan 8.310 nan 0.000 0.493 11 I N 4.469 125.153 120.570 0.190 0.000 2.252 11 I HA -0.146 4.019 4.170 -0.010 0.000 0.245 11 I C 2.598 178.795 176.117 0.132 0.000 1.102 11 I CA 1.410 62.843 61.300 0.221 0.000 1.385 11 I CB -0.594 37.507 38.000 0.168 0.000 1.064 11 I HN 0.829 nan 8.210 nan 0.000 0.414 12 A N 0.216 123.083 122.820 0.078 0.000 1.969 12 A HA -0.166 4.149 4.320 -0.010 0.000 0.218 12 A C 2.339 179.966 177.584 0.071 0.000 1.169 12 A CA 2.242 54.308 52.037 0.049 0.000 0.635 12 A CB -0.868 18.152 19.000 0.033 0.000 0.810 12 A HN 0.387 nan 8.150 nan 0.000 0.445 13 T N -0.613 114.006 114.554 0.108 0.000 2.851 13 T HA -0.045 4.299 4.350 -0.010 0.000 0.262 13 T C 2.018 176.771 174.700 0.087 0.000 1.043 13 T CA 1.063 63.232 62.100 0.115 0.000 1.140 13 T CB -0.180 68.784 68.868 0.160 0.000 0.872 13 T HN 0.468 nan 8.240 nan 0.000 0.446 14 R N 0.866 121.435 120.500 0.116 0.000 2.120 14 R HA 0.001 4.336 4.340 -0.010 0.000 0.234 14 R C 2.628 178.970 176.300 0.070 0.000 1.123 14 R CA 1.053 57.214 56.100 0.101 0.000 0.975 14 R CB -0.216 30.166 30.300 0.137 0.000 0.866 14 R HN 0.269 nan 8.270 nan 0.000 0.446 15 R N 0.658 121.200 120.500 0.070 0.000 2.120 15 R HA -0.104 4.230 4.340 -0.010 0.000 0.234 15 R C 1.795 178.111 176.300 0.027 0.000 1.123 15 R CA 1.196 57.330 56.100 0.057 0.000 0.975 15 R CB 0.019 30.332 30.300 0.022 0.000 0.866 15 R HN 0.030 nan 8.270 nan 0.000 0.446 16 V N 0.354 120.265 119.914 -0.005 0.000 2.788 16 V HA -0.107 4.008 4.120 -0.010 0.000 0.251 16 V C 1.798 177.795 176.094 -0.161 0.000 1.068 16 V CA 0.747 63.015 62.300 -0.053 0.000 1.090 16 V CB -0.108 31.702 31.823 -0.021 0.000 0.710 16 V HN 0.221 nan 8.190 nan 0.000 0.467 17 L N -0.453 120.664 121.223 -0.176 0.000 2.131 17 L HA 0.030 4.364 4.340 -0.010 0.000 0.206 17 L C 2.144 178.852 176.870 -0.270 0.000 1.087 17 L CA 1.674 56.299 54.840 -0.358 0.000 0.767 17 L CB -0.701 41.263 42.059 -0.158 0.000 0.917 17 L HN 0.223 nan 8.230 nan 0.000 0.441 18 I N -0.721 119.829 120.570 -0.033 0.000 2.179 18 I HA -0.289 3.875 4.170 -0.010 0.000 0.242 18 I C 2.577 178.730 176.117 0.061 0.000 1.088 18 I CA 1.195 62.546 61.300 0.085 0.000 1.357 18 I CB -0.580 37.490 38.000 0.117 0.000 1.051 18 I HN 0.194 nan 8.210 nan 0.000 0.409 19 A N 0.795 123.629 122.820 0.023 0.000 1.940 19 A HA -0.194 4.121 4.320 -0.010 0.000 0.219 19 A C 2.218 179.799 177.584 -0.005 0.000 1.176 19 A CA 1.463 53.518 52.037 0.030 0.000 0.631 19 A CB -0.658 18.354 19.000 0.019 0.000 0.814 19 A HN 0.301 nan 8.150 nan 0.000 0.446 20 L N -0.558 120.601 121.223 -0.106 0.000 2.017 20 L HA -0.140 4.194 4.340 -0.010 0.000 0.208 20 L C 2.252 179.124 176.870 0.003 0.000 1.073 20 L CA 2.201 56.958 54.840 -0.139 0.000 0.745 20 L CB -1.548 40.226 42.059 -0.474 0.000 0.894 20 L HN 0.592 nan 8.230 nan 0.000 0.432 21 H N -1.848 117.269 119.070 0.078 0.000 2.423 21 H HA -0.144 4.408 4.556 -0.008 0.000 0.297 21 H C 1.971 177.328 175.328 0.047 0.000 1.075 21 H CA 0.837 56.945 56.048 0.100 0.000 1.342 21 H CB 0.411 30.232 29.762 0.099 0.000 1.395 21 H HN 0.248 nan 8.280 nan 0.000 0.530 22 E N 0.959 121.254 120.200 0.159 0.000 2.204 22 E HA -0.116 4.228 4.350 -0.010 0.000 0.194 22 E C 1.064 177.704 176.600 0.067 0.000 0.989 22 E CA 0.948 57.407 56.400 0.099 0.000 0.824 22 E CB 0.262 30.035 29.700 0.121 0.000 0.756 22 E HN 0.063 nan 8.360 nan 0.000 0.477 23 K N -0.043 120.391 120.400 0.056 0.000 2.440 23 K HA 0.251 4.566 4.320 -0.010 0.000 0.206 23 K C -0.705 175.902 176.600 0.012 0.000 1.025 23 K CA -0.012 56.289 56.287 0.024 0.000 1.135 23 K CB -0.327 32.169 32.500 -0.006 0.000 0.856 23 K HN 0.173 nan 8.250 nan 0.000 0.502 24 N N 0.489 119.223 118.700 0.056 0.000 2.708 24 N HA -0.239 4.496 4.740 -0.010 0.000 0.251 24 N C -0.938 174.602 175.510 0.049 0.000 1.017 24 N CA 0.167 53.257 53.050 0.067 0.000 0.742 24 N CB -0.973 37.535 38.487 0.034 0.000 0.943 24 N HN 0.182 nan 8.380 nan 0.000 0.539 25 L N -0.331 120.925 121.223 0.055 0.000 2.421 25 L HA 0.361 4.696 4.340 -0.010 0.000 0.263 25 L C 0.556 177.519 176.870 0.155 0.000 1.122 25 L CA -0.341 54.510 54.840 0.019 0.000 0.804 25 L CB 0.841 42.844 42.059 -0.094 0.000 1.150 25 L HN 0.074 nan 8.230 nan 0.000 0.457 26 D N 0.218 120.676 120.400 0.096 0.000 2.192 26 D HA 0.600 5.235 4.640 -0.010 0.000 0.246 26 D C -1.091 175.288 176.300 0.130 0.000 1.042 26 D CA -0.094 53.934 54.000 0.047 0.000 0.847 26 D CB 1.099 41.888 40.800 -0.019 0.000 1.186 26 D HN 0.235 nan 8.370 nan 0.000 0.461 27 F N 0.068 119.997 119.950 -0.035 0.000 2.745 27 F HA 0.564 5.085 4.527 -0.010 0.000 0.316 27 F C -1.431 174.332 175.800 -0.063 0.000 1.155 27 F CA -1.162 56.804 58.000 -0.058 0.000 0.937 27 F CB 1.242 40.208 39.000 -0.057 0.000 1.361 27 F HN 0.182 nan 8.300 nan 0.000 0.472 28 E N 1.521 121.766 120.200 0.075 0.000 2.216 28 E HA 0.450 4.794 4.350 -0.010 0.000 0.260 28 E C -1.976 174.666 176.600 0.071 0.000 0.880 28 E CA -1.027 55.350 56.400 -0.038 0.000 0.765 28 E CB 1.921 31.575 29.700 -0.078 0.000 1.174 28 E HN 0.787 nan 8.360 nan 0.000 0.417 29 L N 6.438 127.727 121.223 0.111 0.000 2.385 29 L HA 0.218 4.553 4.340 -0.010 0.000 0.285 29 L C -1.240 175.623 176.870 -0.012 0.000 1.125 29 L CA -0.220 54.686 54.840 0.110 0.000 0.890 29 L CB 0.653 42.822 42.059 0.184 0.000 1.251 29 L HN 0.332 nan 8.230 nan 0.000 0.445 30 V N 5.433 125.262 119.914 -0.142 0.000 2.405 30 V HA 0.116 4.231 4.120 -0.010 0.000 0.264 30 V C 0.674 176.812 176.094 0.073 0.000 1.048 30 V CA -0.476 61.752 62.300 -0.120 0.000 0.966 30 V CB -0.047 31.524 31.823 -0.421 0.000 1.015 30 V HN 0.675 nan 8.190 nan 0.000 0.477 31 H N 3.741 122.809 119.070 -0.004 0.000 2.683 31 H HA 0.463 5.014 4.556 -0.009 0.000 0.339 31 H C -0.952 174.405 175.328 0.047 0.000 1.081 31 H CA -0.502 55.548 56.048 0.003 0.000 1.432 31 H CB 1.451 31.187 29.762 -0.043 0.000 1.462 31 H HN 0.465 nan 8.280 nan 0.000 0.557 32 V N 5.463 125.279 119.914 -0.163 0.000 2.448 32 V HA 0.047 4.161 4.120 -0.010 0.000 0.295 32 V C -0.273 175.596 176.094 -0.375 0.000 1.025 32 V CA -0.849 61.328 62.300 -0.205 0.000 0.859 32 V CB 1.651 33.356 31.823 -0.197 0.000 0.988 32 V HN 0.775 nan 8.190 nan 0.000 0.431 33 E N 4.958 124.997 120.200 -0.269 0.000 1.932 33 E HA 0.227 4.571 4.350 -0.010 0.000 0.275 33 E C 0.876 177.450 176.600 -0.044 0.000 1.159 33 E CA -0.073 56.221 56.400 -0.176 0.000 0.905 33 E CB 1.117 30.759 29.700 -0.097 0.000 1.059 33 E HN 0.561 nan 8.360 nan 0.000 0.400 34 L N 1.989 123.180 121.223 -0.053 0.000 2.201 34 L HA -0.150 4.184 4.340 -0.010 0.000 0.212 34 L C 1.938 178.843 176.870 0.058 0.000 1.105 34 L CA 1.036 55.792 54.840 -0.139 0.000 0.775 34 L CB -0.247 41.614 42.059 -0.329 0.000 0.913 34 L HN 0.240 nan 8.230 nan 0.000 0.440 35 K N -0.111 120.320 120.400 0.051 0.000 2.155 35 K HA -0.096 4.219 4.320 -0.010 0.000 0.203 35 K C 0.932 177.564 176.600 0.055 0.000 1.052 35 K CA 0.921 57.244 56.287 0.061 0.000 0.948 35 K CB -0.022 32.529 32.500 0.085 0.000 0.728 35 K HN 0.215 nan 8.250 nan 0.000 0.448 36 D N -0.119 120.310 120.400 0.047 0.000 2.328 36 D HA 0.052 4.686 4.640 -0.010 0.000 0.226 36 D C 0.780 177.091 176.300 0.018 0.000 1.066 36 D CA 0.413 54.429 54.000 0.027 0.000 0.861 36 D CB 0.490 41.299 40.800 0.015 0.000 0.912 36 D HN 0.343 nan 8.370 nan 0.000 0.521 37 G N 1.752 110.585 108.800 0.054 0.000 2.198 37 G HA2 -0.395 3.560 3.960 -0.010 0.000 0.260 37 G HA3 -0.395 3.560 3.960 -0.010 0.000 0.260 37 G C 0.898 175.717 174.900 -0.135 0.000 1.025 37 G CA 0.770 45.840 45.100 -0.050 0.000 0.769 37 G HN 0.426 nan 8.290 nan 0.000 0.507 38 E N 0.035 120.236 120.200 0.002 0.000 2.038 38 E HA -0.248 4.096 4.350 -0.010 0.000 0.195 38 E C 2.301 178.832 176.600 -0.114 0.000 1.000 38 E CA 1.403 57.781 56.400 -0.037 0.000 0.803 38 E CB -0.241 29.442 29.700 -0.027 0.000 0.750 38 E HN 0.841 nan 8.360 nan 0.000 0.448 39 H N -0.210 118.676 119.070 -0.306 0.000 2.541 39 H HA -0.010 4.540 4.556 -0.009 0.000 0.289 39 H C 0.767 176.065 175.328 -0.051 0.000 1.054 39 H CA 0.799 56.575 56.048 -0.453 0.000 1.250 39 H CB -0.032 29.397 29.762 -0.555 0.000 1.369 39 H HN -0.007 nan 8.280 nan 0.000 0.578 40 K N 1.229 121.312 120.400 -0.528 0.000 2.493 40 K HA 0.179 4.493 4.320 -0.010 0.000 0.207 40 K C 0.124 176.633 176.600 -0.151 0.000 1.033 40 K CA -0.042 56.051 56.287 -0.323 0.000 1.161 40 K CB 0.719 32.963 32.500 -0.426 0.000 0.873 40 K HN 0.651 nan 8.250 nan 0.000 0.491 41 K N -0.849 119.504 120.400 -0.078 0.000 2.551 41 K HA 0.358 4.673 4.320 -0.010 0.000 0.269 41 K C -0.806 175.801 176.600 0.013 0.000 0.949 41 K CA -0.934 55.329 56.287 -0.040 0.000 0.849 41 K CB 1.512 33.981 32.500 -0.051 0.000 1.411 41 K HN -0.320 nan 8.250 nan 0.000 0.432 42 E N 2.222 122.419 120.200 -0.005 0.000 2.467 42 E HA -0.001 4.343 4.350 -0.010 0.000 0.264 42 E C -1.494 175.119 176.600 0.022 0.000 1.020 42 E CA -1.098 55.301 56.400 -0.002 0.000 0.945 42 E CB 0.517 30.203 29.700 -0.023 0.000 0.942 42 E HN 0.499 nan 8.360 nan 0.000 0.449 43 P HA 0.020 nan 4.420 nan 0.000 0.257 43 P C 0.757 178.044 177.300 -0.021 0.000 1.281 43 P CA 0.128 63.224 63.100 -0.008 0.000 0.826 43 P CB 0.079 31.769 31.700 -0.016 0.000 1.237 44 F N 1.337 121.229 119.950 -0.097 0.000 2.234 44 F HA -0.049 4.472 4.527 -0.010 0.000 0.299 44 F C 1.942 177.655 175.800 -0.145 0.000 1.087 44 F CA 1.015 58.942 58.000 -0.121 0.000 1.340 44 F CB -0.434 38.536 39.000 -0.051 0.000 1.031 44 F HN -0.267 nan 8.300 nan 0.000 0.500 45 L N -0.760 120.448 121.223 -0.025 0.000 2.450 45 L HA -0.188 4.146 4.340 -0.010 0.000 0.224 45 L C 2.026 178.750 176.870 -0.244 0.000 1.149 45 L CA 0.946 55.707 54.840 -0.131 0.000 0.816 45 L CB -0.670 41.340 42.059 -0.083 0.000 0.932 45 L HN 0.078 nan 8.230 nan 0.000 0.449 46 S N -0.966 114.590 115.700 -0.240 0.000 2.524 46 S HA 0.078 4.542 4.470 -0.010 0.000 0.216 46 S C 1.835 176.252 174.600 -0.305 0.000 0.987 46 S CA 0.148 58.212 58.200 -0.226 0.000 0.909 46 S CB 0.171 63.276 63.200 -0.160 0.000 0.781 46 S HN 0.429 nan 8.310 nan 0.000 0.521 47 R N 1.189 121.392 120.500 -0.495 0.000 2.146 47 R HA 0.260 4.595 4.340 -0.010 0.000 0.206 47 R C 0.525 176.444 176.300 -0.634 0.000 1.049 47 R CA 0.434 56.175 56.100 -0.598 0.000 1.029 47 R CB 0.030 29.758 30.300 -0.954 0.000 0.949 47 R HN 0.220 nan 8.270 nan 0.000 0.471 48 N N 0.863 119.062 118.700 -0.835 0.000 2.664 48 N HA 0.130 4.865 4.740 -0.010 0.000 0.268 48 N C -2.322 172.825 175.510 -0.604 0.000 1.222 48 N CA -1.231 51.261 53.050 -0.930 0.000 0.805 48 N CB 1.826 39.839 38.487 -0.791 0.000 1.399 48 N HN -0.198 nan 8.380 nan 0.000 0.547 49 P HA -0.066 nan 4.420 nan 0.000 0.228 49 P C 0.319 177.296 177.300 -0.539 0.000 1.151 49 P CA 0.789 63.575 63.100 -0.524 0.000 0.770 49 P CB -0.011 31.336 31.700 -0.587 0.000 0.786 50 F N -0.030 119.780 119.950 -0.233 0.000 2.765 50 F HA 0.377 4.898 4.527 -0.010 0.000 0.302 50 F C 1.630 177.411 175.800 -0.032 0.000 1.111 50 F CA 0.416 58.355 58.000 -0.103 0.000 1.359 50 F CB -0.831 38.126 39.000 -0.072 0.000 1.097 50 F HN -0.036 nan 8.300 nan 0.000 0.577 51 G N 1.760 110.628 108.800 0.115 0.000 2.359 51 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.298 51 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.298 51 G C -0.262 174.842 174.900 0.341 0.000 1.030 51 G CA 0.027 45.275 45.100 0.247 0.000 1.149 51 G HN 0.431 nan 8.290 nan 0.000 0.512 52 Q N -1.884 118.148 119.800 0.387 0.000 2.511 52 Q HA 0.693 5.027 4.340 -0.010 0.000 0.289 52 Q C -0.112 176.104 176.000 0.359 0.000 1.021 52 Q CA -0.845 55.119 55.803 0.269 0.000 0.785 52 Q CB 2.935 31.777 28.738 0.174 0.000 1.472 52 Q HN 0.873 nan 8.270 nan 0.000 0.411 53 V N -1.602 118.432 119.914 0.199 0.000 2.667 53 V HA 0.780 4.895 4.120 -0.010 0.000 0.308 53 V C -2.562 173.650 176.094 0.197 0.000 1.048 53 V CA -2.012 60.444 62.300 0.260 0.000 0.928 53 V CB 1.347 33.250 31.823 0.133 0.000 1.004 53 V HN 0.659 nan 8.190 nan 0.000 0.444 54 P HA 0.673 nan 4.420 nan 0.000 0.281 54 P C -0.828 176.701 177.300 0.381 0.000 1.264 54 P CA -0.416 62.872 63.100 0.315 0.000 0.824 54 P CB 1.995 33.841 31.700 0.243 0.000 1.092 55 A N 1.123 124.219 122.820 0.460 0.000 2.374 55 A HA 0.765 5.079 4.320 -0.010 0.000 0.317 55 A C -1.428 176.482 177.584 0.544 0.000 1.094 55 A CA -0.561 51.703 52.037 0.378 0.000 0.765 55 A CB 1.041 20.089 19.000 0.081 0.000 1.268 55 A HN 0.566 nan 8.150 nan 0.000 0.438 56 F N 0.331 120.439 119.950 0.263 0.000 2.620 56 F HA 0.761 5.281 4.527 -0.011 0.000 0.320 56 F C -0.567 175.364 175.800 0.218 0.000 1.069 56 F CA -0.494 57.656 58.000 0.251 0.000 0.953 56 F CB 1.832 40.904 39.000 0.121 0.000 1.322 56 F HN 0.645 nan 8.300 nan 0.000 0.479 57 E N 3.199 123.028 120.200 -0.620 0.000 2.367 57 E HA 0.105 4.449 4.350 -0.010 0.000 0.292 57 E C -2.226 174.000 176.600 -0.624 0.000 0.900 57 E CA -0.482 55.705 56.400 -0.354 0.000 0.807 57 E CB 1.114 30.844 29.700 0.050 0.000 1.337 57 E HN 0.677 nan 8.360 nan 0.000 0.394 58 D N 4.064 124.266 120.400 -0.330 0.000 2.505 58 D HA 0.307 4.941 4.640 -0.010 0.000 0.242 58 D C 0.813 177.151 176.300 0.064 0.000 1.136 58 D CA 1.005 54.991 54.000 -0.023 0.000 0.954 58 D CB 0.424 41.482 40.800 0.431 0.000 1.002 58 D HN 0.841 nan 8.370 nan 0.000 0.512 59 G N 4.870 113.684 108.800 0.024 0.000 2.889 59 G HA2 -0.389 3.566 3.960 -0.010 0.000 0.308 59 G HA3 -0.389 3.566 3.960 -0.010 0.000 0.308 59 G C 0.821 175.742 174.900 0.035 0.000 1.248 59 G CA 0.578 45.706 45.100 0.047 0.000 0.982 59 G HN 0.506 nan 8.290 nan 0.000 0.571 60 D N 0.131 120.557 120.400 0.043 0.000 2.380 60 D HA 0.319 4.954 4.640 -0.010 0.000 0.212 60 D C 0.977 177.291 176.300 0.024 0.000 1.021 60 D CA -0.061 53.957 54.000 0.030 0.000 0.884 60 D CB 0.212 41.031 40.800 0.031 0.000 1.001 60 D HN 0.328 nan 8.370 nan 0.000 0.506 61 L N 1.977 123.222 121.223 0.036 0.000 2.410 61 L HA 0.207 4.541 4.340 -0.010 0.000 0.273 61 L C -0.260 176.617 176.870 0.012 0.000 1.144 61 L CA 0.163 55.011 54.840 0.014 0.000 0.863 61 L CB 0.047 42.111 42.059 0.008 0.000 1.140 61 L HN -0.162 nan 8.230 nan 0.000 0.463 62 K N 5.692 126.100 120.400 0.013 0.000 2.259 62 K HA 0.775 5.089 4.320 -0.010 0.000 0.252 62 K C -1.361 175.281 176.600 0.069 0.000 0.936 62 K CA -0.821 55.497 56.287 0.052 0.000 0.810 62 K CB 2.096 34.605 32.500 0.015 0.000 1.143 62 K HN 0.330 nan 8.250 nan 0.000 0.427 63 L N 1.619 122.943 121.223 0.168 0.000 2.502 63 L HA 0.630 4.964 4.340 -0.010 0.000 0.253 63 L C -0.939 176.090 176.870 0.266 0.000 1.070 63 L CA -0.757 54.136 54.840 0.090 0.000 0.871 63 L CB 1.317 43.338 42.059 -0.065 0.000 1.487 63 L HN 0.775 nan 8.230 nan 0.000 0.408 64 F N -1.976 117.993 119.950 0.031 0.000 2.779 64 F HA 0.819 5.340 4.527 -0.010 0.000 0.316 64 F C -1.014 174.799 175.800 0.022 0.000 1.164 64 F CA -1.216 56.814 58.000 0.051 0.000 0.924 64 F CB 1.565 40.592 39.000 0.046 0.000 1.348 64 F HN 0.451 nan 8.300 nan 0.000 0.467 65 E N 0.521 120.890 120.200 0.282 0.000 7.393 65 E HA -0.059 4.285 4.350 -0.010 0.000 0.240 65 E C 0.595 177.191 176.600 -0.007 0.000 0.908 65 E CA 0.557 57.006 56.400 0.083 0.000 1.573 65 E CB -0.709 28.932 29.700 -0.098 0.000 0.911 65 E HN 1.110 nan 8.360 nan 0.000 0.268 66 S N 3.912 119.610 115.700 -0.004 0.000 2.374 66 S HA -0.293 4.171 4.470 -0.010 0.000 0.227 66 S C 1.572 176.099 174.600 -0.120 0.000 1.037 66 S CA 1.539 59.708 58.200 -0.051 0.000 1.024 66 S CB -0.114 63.054 63.200 -0.054 0.000 0.861 66 S HN 0.604 nan 8.310 nan 0.000 0.456 67 R N 1.278 121.674 120.500 -0.173 0.000 2.193 67 R HA 0.306 4.640 4.340 -0.010 0.000 0.213 67 R C 2.584 178.851 176.300 -0.056 0.000 1.055 67 R CA 0.807 56.798 56.100 -0.182 0.000 0.995 67 R CB -0.495 29.656 30.300 -0.249 0.000 0.893 67 R HN 0.573 nan 8.270 nan 0.000 0.459 68 A N 1.013 123.781 122.820 -0.086 0.000 2.014 68 A HA -0.031 4.284 4.320 -0.010 0.000 0.218 68 A C 2.002 179.543 177.584 -0.073 0.000 1.163 68 A CA 0.868 52.857 52.037 -0.081 0.000 0.652 68 A CB -0.202 18.706 19.000 -0.152 0.000 0.808 68 A HN 0.143 nan 8.150 nan 0.000 0.449 69 I N 0.127 120.621 120.570 -0.125 0.000 2.333 69 I HA -0.166 3.998 4.170 -0.010 0.000 0.246 69 I C 2.806 178.854 176.117 -0.114 0.000 1.106 69 I CA 1.596 62.751 61.300 -0.242 0.000 1.411 69 I CB -0.555 37.227 38.000 -0.363 0.000 1.082 69 I HN 0.469 nan 8.210 nan 0.000 0.420 70 T N -1.076 113.455 114.554 -0.038 0.000 2.746 70 T HA -0.240 4.105 4.350 -0.010 0.000 0.267 70 T C 1.804 176.543 174.700 0.065 0.000 1.039 70 T CA 1.243 63.364 62.100 0.035 0.000 1.142 70 T CB -0.574 68.389 68.868 0.157 0.000 0.866 70 T HN 0.369 nan 8.240 nan 0.000 0.444 71 Q N -0.217 119.642 119.800 0.099 0.000 2.170 71 Q HA -0.080 4.255 4.340 -0.010 0.000 0.203 71 Q C 2.073 178.203 176.000 0.218 0.000 0.976 71 Q CA 1.561 57.459 55.803 0.158 0.000 0.858 71 Q CB -0.397 28.433 28.738 0.154 0.000 0.907 71 Q HN 0.761 nan 8.270 nan 0.000 0.433 72 Y N 1.213 121.526 120.300 0.022 0.000 2.114 72 Y HA -0.222 4.322 4.550 -0.009 0.000 0.284 72 Y C 1.823 177.760 175.900 0.062 0.000 1.143 72 Y CA 1.493 59.597 58.100 0.006 0.000 1.135 72 Y CB -0.253 38.142 38.460 -0.109 0.000 0.980 72 Y HN -0.018 nan 8.280 nan 0.000 0.499 73 I N 0.569 121.108 120.570 -0.051 0.000 2.208 73 I HA -0.338 3.826 4.170 -0.010 0.000 0.245 73 I C 2.739 178.858 176.117 0.003 0.000 1.097 73 I CA 1.287 62.598 61.300 0.019 0.000 1.363 73 I CB -0.922 37.141 38.000 0.104 0.000 1.051 73 I HN 0.377 nan 8.210 nan 0.000 0.413 74 A N 0.350 123.154 122.820 -0.027 0.000 1.917 74 A HA -0.271 4.043 4.320 -0.010 0.000 0.219 74 A C 2.016 179.468 177.584 -0.220 0.000 1.182 74 A CA 2.157 54.123 52.037 -0.119 0.000 0.633 74 A CB -0.925 17.969 19.000 -0.177 0.000 0.819 74 A HN 0.473 nan 8.150 nan 0.000 0.448 75 H N -1.968 117.030 119.070 -0.120 0.000 2.320 75 H HA 0.081 4.632 4.556 -0.009 0.000 0.309 75 H C 2.150 177.339 175.328 -0.232 0.000 1.057 75 H CA 1.281 57.246 56.048 -0.138 0.000 1.374 75 H CB -0.150 29.541 29.762 -0.119 0.000 1.421 75 H HN 0.401 nan 8.280 nan 0.000 0.532 76 R N 0.582 120.902 120.500 -0.300 0.000 2.185 76 R HA -0.154 4.180 4.340 -0.010 0.000 0.247 76 R C -0.172 175.697 176.300 -0.719 0.000 1.159 76 R CA 1.476 57.206 56.100 -0.616 0.000 0.988 76 R CB -0.426 29.176 30.300 -1.163 0.000 0.871 76 R HN 0.419 nan 8.270 nan 0.000 0.458 77 Y N -0.509 119.706 120.300 -0.141 0.000 2.629 77 Y HA 0.298 4.843 4.550 -0.008 0.000 0.282 77 Y C 0.936 176.797 175.900 -0.064 0.000 0.994 77 Y CA -0.720 57.336 58.100 -0.072 0.000 1.126 77 Y CB 0.312 38.745 38.460 -0.045 0.000 1.187 77 Y HN 0.159 nan 8.280 nan 0.000 0.600 78 E N 1.022 121.221 120.200 -0.002 0.000 2.031 78 E HA -0.150 4.194 4.350 -0.010 0.000 0.193 78 E C 0.657 177.259 176.600 0.004 0.000 0.994 78 E CA 1.209 57.592 56.400 -0.027 0.000 0.800 78 E CB 0.077 29.742 29.700 -0.060 0.000 0.752 78 E HN 0.398 nan 8.360 nan 0.000 0.447 79 N N 1.539 120.247 118.700 0.013 0.000 2.542 79 N HA -0.049 4.686 4.740 -0.010 0.000 0.234 79 N C -0.528 175.009 175.510 0.044 0.000 1.257 79 N CA 0.396 53.458 53.050 0.020 0.000 0.883 79 N CB 0.478 38.973 38.487 0.015 0.000 1.197 79 N HN 0.276 nan 8.380 nan 0.000 0.488 80 Q N -0.400 119.435 119.800 0.058 0.000 2.320 80 Q HA 0.415 4.750 4.340 -0.010 0.000 0.272 80 Q C 0.080 176.110 176.000 0.050 0.000 1.023 80 Q CA -0.355 55.488 55.803 0.067 0.000 0.855 80 Q CB 1.834 30.645 28.738 0.122 0.000 1.367 80 Q HN 0.263 nan 8.270 nan 0.000 0.406 81 G N 1.628 110.448 108.800 0.033 0.000 2.575 81 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.267 81 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.267 81 G C -0.483 174.429 174.900 0.020 0.000 1.264 81 G CA -0.092 45.023 45.100 0.025 0.000 0.935 81 G HN 0.662 nan 8.290 nan 0.000 0.568 82 T N 1.381 115.950 114.554 0.024 0.000 2.907 82 T HA 0.375 4.719 4.350 -0.010 0.000 0.298 82 T C 0.780 175.495 174.700 0.024 0.000 1.017 82 T CA 0.078 62.193 62.100 0.025 0.000 1.118 82 T CB 0.856 69.748 68.868 0.039 0.000 0.948 82 T HN 0.670 nan 8.240 nan 0.000 0.531 83 N N 2.900 121.605 118.700 0.008 0.000 2.401 83 N HA 0.125 4.859 4.740 -0.010 0.000 0.255 83 N C 0.183 175.669 175.510 -0.039 0.000 1.110 83 N CA -0.334 52.700 53.050 -0.026 0.000 0.949 83 N CB 0.327 38.792 38.487 -0.035 0.000 1.110 83 N HN 0.514 nan 8.380 nan 0.000 0.490 84 L N 4.577 125.755 121.223 -0.074 0.000 2.737 84 L HA 0.282 4.616 4.340 -0.010 0.000 0.236 84 L C -0.059 176.692 176.870 -0.199 0.000 1.219 84 L CA 0.150 54.909 54.840 -0.134 0.000 1.021 84 L CB -0.161 41.829 42.059 -0.116 0.000 1.291 84 L HN 0.456 nan 8.230 nan 0.000 0.470 85 L N -1.607 119.513 121.223 -0.173 0.000 2.230 85 L HA 0.431 4.766 4.340 -0.010 0.000 0.255 85 L C 0.011 176.801 176.870 -0.133 0.000 1.039 85 L CA -1.072 53.663 54.840 -0.176 0.000 0.846 85 L CB 1.206 43.139 42.059 -0.208 0.000 1.419 85 L HN -0.072 nan 8.230 nan 0.000 0.435 86 Q N 0.286 120.024 119.800 -0.103 0.000 2.392 86 Q HA 0.008 4.342 4.340 -0.010 0.000 0.262 86 Q C 0.766 176.728 176.000 -0.063 0.000 1.003 86 Q CA 0.359 56.111 55.803 -0.084 0.000 0.888 86 Q CB 1.220 29.928 28.738 -0.050 0.000 1.260 86 Q HN 0.716 nan 8.270 nan 0.000 0.435 87 T N 1.018 115.536 114.554 -0.060 0.000 2.622 87 T HA -0.157 4.188 4.350 -0.010 0.000 0.266 87 T C 0.223 174.907 174.700 -0.027 0.000 1.047 87 T CA 1.373 63.448 62.100 -0.041 0.000 1.159 87 T CB 0.008 68.855 68.868 -0.035 0.000 0.863 87 T HN 0.475 nan 8.240 nan 0.000 0.422 88 D N 0.860 121.247 120.400 -0.022 0.000 2.396 88 D HA 0.256 4.890 4.640 -0.010 0.000 0.225 88 D C 0.688 176.989 176.300 0.001 0.000 1.121 88 D CA 0.040 54.034 54.000 -0.009 0.000 0.853 88 D CB 1.355 42.152 40.800 -0.006 0.000 1.043 88 D HN 0.243 nan 8.370 nan 0.000 0.500 89 S N 3.234 118.935 115.700 0.002 0.000 2.474 89 S HA -0.063 4.401 4.470 -0.010 0.000 0.235 89 S C 1.346 175.953 174.600 0.012 0.000 0.997 89 S CA 0.943 59.152 58.200 0.015 0.000 0.949 89 S CB 0.152 63.357 63.200 0.009 0.000 0.766 89 S HN 0.415 nan 8.310 nan 0.000 0.517 90 K N 1.007 121.409 120.400 0.003 0.000 2.404 90 K HA 0.183 4.497 4.320 -0.010 0.000 0.194 90 K C 0.308 176.911 176.600 0.005 0.000 1.023 90 K CA -0.169 56.115 56.287 -0.004 0.000 1.094 90 K CB 0.118 32.614 32.500 -0.007 0.000 0.841 90 K HN 0.143 nan 8.250 nan 0.000 0.523 91 N N 1.992 120.703 118.700 0.019 0.000 2.415 91 N HA -0.002 4.732 4.740 -0.010 0.000 0.250 91 N C 0.614 176.161 175.510 0.062 0.000 1.127 91 N CA 0.024 53.092 53.050 0.029 0.000 0.945 91 N CB 0.741 39.240 38.487 0.021 0.000 1.196 91 N HN 0.039 nan 8.380 nan 0.000 0.499 92 I N 3.194 123.798 120.570 0.057 0.000 2.454 92 I HA -0.184 3.980 4.170 -0.010 0.000 0.254 92 I C 2.160 178.357 176.117 0.134 0.000 1.156 92 I CA 1.197 62.555 61.300 0.096 0.000 1.433 92 I CB -0.193 37.836 38.000 0.048 0.000 1.082 92 I HN 0.529 nan 8.210 nan 0.000 0.432 93 S N -0.295 115.456 115.700 0.084 0.000 2.383 93 S HA -0.215 4.250 4.470 -0.010 0.000 0.227 93 S C 1.981 176.618 174.600 0.061 0.000 1.026 93 S CA 1.456 59.700 58.200 0.073 0.000 0.981 93 S CB -0.259 62.976 63.200 0.058 0.000 0.818 93 S HN 0.642 nan 8.310 nan 0.000 0.472 94 Q N -1.260 118.569 119.800 0.048 0.000 2.245 94 Q HA -0.057 4.278 4.340 -0.010 0.000 0.201 94 Q C 1.746 177.753 176.000 0.013 0.000 0.955 94 Q CA 1.189 56.991 55.803 -0.002 0.000 0.870 94 Q CB -0.203 28.522 28.738 -0.022 0.000 0.945 94 Q HN 0.798 nan 8.270 nan 0.000 0.461 95 Y N 0.925 121.211 120.300 -0.022 0.000 2.184 95 Y HA -0.151 4.393 4.550 -0.010 0.000 0.290 95 Y C 2.215 178.112 175.900 -0.005 0.000 1.129 95 Y CA 1.409 59.501 58.100 -0.014 0.000 1.144 95 Y CB -0.361 38.097 38.460 -0.003 0.000 0.995 95 Y HN 0.040 nan 8.280 nan 0.000 0.513 96 A N 0.450 123.265 122.820 -0.009 0.000 1.972 96 A HA -0.155 4.159 4.320 -0.010 0.000 0.219 96 A C 2.287 179.814 177.584 -0.095 0.000 1.169 96 A CA 1.896 53.901 52.037 -0.055 0.000 0.635 96 A CB -1.145 17.896 19.000 0.069 0.000 0.810 96 A HN 0.605 nan 8.150 nan 0.000 0.446 97 I N -1.290 119.245 120.570 -0.059 0.000 2.315 97 I HA -0.234 3.931 4.170 -0.010 0.000 0.248 97 I C 2.677 178.739 176.117 -0.092 0.000 1.117 97 I CA 1.657 62.938 61.300 -0.032 0.000 1.404 97 I CB -0.165 37.835 38.000 0.000 0.000 1.071 97 I HN 0.432 nan 8.210 nan 0.000 0.419 98 M N 0.122 119.621 119.600 -0.170 0.000 2.349 98 M HA -0.061 4.413 4.480 -0.010 0.000 0.266 98 M C 2.328 178.504 176.300 -0.207 0.000 1.076 98 M CA 1.293 56.478 55.300 -0.191 0.000 1.126 98 M CB 0.029 32.501 32.600 -0.213 0.000 1.392 98 M HN 0.244 nan 8.290 nan 0.000 0.440 99 A N 1.084 123.722 122.820 -0.304 0.000 1.858 99 A HA -0.158 4.156 4.320 -0.010 0.000 0.216 99 A C 1.922 179.445 177.584 -0.101 0.000 1.190 99 A CA 1.627 53.508 52.037 -0.261 0.000 0.617 99 A CB -0.954 17.828 19.000 -0.364 0.000 0.827 99 A HN 0.554 nan 8.150 nan 0.000 0.443 100 I N -0.227 120.301 120.570 -0.070 0.000 2.127 100 I HA -0.237 3.927 4.170 -0.010 0.000 0.241 100 I C 2.740 178.870 176.117 0.022 0.000 1.075 100 I CA 1.263 62.562 61.300 -0.002 0.000 1.334 100 I CB -0.816 37.190 38.000 0.010 0.000 1.040 100 I HN 0.408 nan 8.210 nan 0.000 0.405 101 G N 0.582 109.377 108.800 -0.009 0.000 2.469 101 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.220 101 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.220 101 G C 1.703 176.625 174.900 0.037 0.000 1.136 101 G CA 0.684 45.784 45.100 -0.000 0.000 0.759 101 G HN 0.279 nan 8.290 nan 0.000 0.562 102 M N -0.775 118.830 119.600 0.008 0.000 2.447 102 M HA 0.085 4.559 4.480 -0.010 0.000 0.264 102 M C 2.525 178.869 176.300 0.073 0.000 1.095 102 M CA 0.709 56.036 55.300 0.045 0.000 1.125 102 M CB 0.158 32.766 32.600 0.013 0.000 1.389 102 M HN 0.153 nan 8.290 nan 0.000 0.459 103 Q N 0.160 120.012 119.800 0.087 0.000 2.137 103 Q HA -0.017 4.317 4.340 -0.010 0.000 0.198 103 Q C 1.935 178.086 176.000 0.252 0.000 0.960 103 Q CA 1.132 57.037 55.803 0.169 0.000 0.847 103 Q CB -0.117 28.717 28.738 0.160 0.000 0.915 103 Q HN 0.288 nan 8.270 nan 0.000 0.448 104 V N 1.109 121.145 119.914 0.203 0.000 2.307 104 V HA -0.254 3.860 4.120 -0.010 0.000 0.245 104 V C 2.159 178.432 176.094 0.297 0.000 1.045 104 V CA 2.132 64.583 62.300 0.252 0.000 1.024 104 V CB -0.696 31.276 31.823 0.249 0.000 0.651 104 V HN 0.559 nan 8.190 nan 0.000 0.449 105 E N 0.929 121.292 120.200 0.271 0.000 2.153 105 E HA -0.270 4.074 4.350 -0.010 0.000 0.194 105 E C 1.693 178.398 176.600 0.175 0.000 0.988 105 E CA 1.950 58.511 56.400 0.269 0.000 0.811 105 E CB -0.531 29.105 29.700 -0.107 0.000 0.746 105 E HN 0.586 nan 8.360 nan 0.000 0.466 106 D N -0.514 119.913 120.400 0.045 0.000 2.194 106 D HA -0.151 4.483 4.640 -0.010 0.000 0.204 106 D C 1.475 177.681 176.300 -0.157 0.000 0.964 106 D CA 1.101 55.035 54.000 -0.109 0.000 0.846 106 D CB 0.002 40.650 40.800 -0.253 0.000 0.962 106 D HN 0.365 nan 8.370 nan 0.000 0.490 107 H N -1.000 118.127 119.070 0.096 0.000 2.506 107 H HA 0.196 4.747 4.556 -0.009 0.000 0.289 107 H C 1.662 177.044 175.328 0.090 0.000 1.009 107 H CA 0.589 56.681 56.048 0.073 0.000 1.303 107 H CB 0.527 30.324 29.762 0.059 0.000 1.453 107 H HN 0.200 nan 8.280 nan 0.000 0.526 108 Q N -0.466 119.492 119.800 0.263 0.000 2.349 108 Q HA 0.019 4.353 4.340 -0.010 0.000 0.209 108 Q C 1.839 177.970 176.000 0.218 0.000 0.920 108 Q CA 0.377 56.306 55.803 0.209 0.000 0.901 108 Q CB 0.112 28.977 28.738 0.211 0.000 1.021 108 Q HN 0.298 nan 8.270 nan 0.000 0.519 109 F N 1.875 121.916 119.950 0.150 0.000 2.222 109 F HA -0.015 4.506 4.527 -0.009 0.000 0.285 109 F C 1.952 177.831 175.800 0.133 0.000 1.068 109 F CA 1.095 59.199 58.000 0.174 0.000 1.265 109 F CB 0.050 39.249 39.000 0.332 0.000 1.087 109 F HN -0.026 nan 8.300 nan 0.000 0.511 110 D N 0.377 120.945 120.400 0.279 0.000 2.126 110 D HA -0.178 4.456 4.640 -0.010 0.000 0.190 110 D C -0.656 175.635 176.300 -0.015 0.000 1.001 110 D CA 1.922 55.999 54.000 0.129 0.000 0.841 110 D CB -1.268 39.590 40.800 0.097 0.000 0.949 110 D HN 0.164 nan 8.370 nan 0.000 0.446 111 P HA -0.107 nan 4.420 nan 0.000 0.218 111 P C 1.472 178.739 177.300 -0.056 0.000 1.148 111 P CA 0.850 63.935 63.100 -0.026 0.000 0.822 111 P CB 0.156 31.860 31.700 0.007 0.000 0.784 112 V N -0.058 119.796 119.914 -0.100 0.000 2.331 112 V HA -0.092 4.022 4.120 -0.010 0.000 0.242 112 V C 2.406 178.405 176.094 -0.158 0.000 1.034 112 V CA 1.957 64.183 62.300 -0.123 0.000 1.027 112 V CB -1.735 30.001 31.823 -0.145 0.000 0.667 112 V HN 0.051 nan 8.190 nan 0.000 0.457 113 A N -0.385 122.251 122.820 -0.306 0.000 2.125 113 A HA -0.151 4.163 4.320 -0.010 0.000 0.219 113 A C 2.405 179.954 177.584 -0.058 0.000 1.156 113 A CA 1.997 53.891 52.037 -0.238 0.000 0.671 113 A CB -0.453 18.255 19.000 -0.487 0.000 0.794 113 A HN 0.494 nan 8.150 nan 0.000 0.459 114 S N -0.778 114.886 115.700 -0.060 0.000 2.371 114 S HA -0.052 4.412 4.470 -0.010 0.000 0.221 114 S C 1.952 176.552 174.600 0.001 0.000 1.036 114 S CA 1.257 59.433 58.200 -0.040 0.000 0.965 114 S CB -0.146 63.013 63.200 -0.069 0.000 0.845 114 S HN 0.671 nan 8.310 nan 0.000 0.475 115 K N 0.518 120.924 120.400 0.011 0.000 2.147 115 K HA -0.013 4.301 4.320 -0.010 0.000 0.205 115 K C 1.821 178.484 176.600 0.105 0.000 1.049 115 K CA 0.783 57.120 56.287 0.084 0.000 0.936 115 K CB -0.111 32.414 32.500 0.041 0.000 0.722 115 K HN 0.126 nan 8.250 nan 0.000 0.446 116 L N 0.235 121.487 121.223 0.049 0.000 2.131 116 L HA 0.044 4.378 4.340 -0.010 0.000 0.206 116 L C 2.071 178.991 176.870 0.083 0.000 1.087 116 L CA 1.616 56.483 54.840 0.045 0.000 0.767 116 L CB -0.557 41.512 42.059 0.017 0.000 0.917 116 L HN 0.168 nan 8.230 nan 0.000 0.441 117 A N -1.678 121.207 122.820 0.110 0.000 2.016 117 A HA -0.167 4.148 4.320 -0.010 0.000 0.217 117 A C 2.135 179.873 177.584 0.257 0.000 1.162 117 A CA 0.996 53.133 52.037 0.166 0.000 0.662 117 A CB -0.746 18.330 19.000 0.128 0.000 0.812 117 A HN 0.410 nan 8.150 nan 0.000 0.450 118 F N 1.236 121.201 119.950 0.023 0.000 2.084 118 F HA -0.070 4.451 4.527 -0.010 0.000 0.296 118 F C 2.042 177.920 175.800 0.130 0.000 1.111 118 F CA 1.902 59.923 58.000 0.035 0.000 1.224 118 F CB -0.328 38.605 39.000 -0.111 0.000 0.991 118 F HN 0.193 nan 8.300 nan 0.000 0.471 119 E N 0.262 120.299 120.200 -0.273 0.000 2.209 119 E HA -0.217 4.127 4.350 -0.010 0.000 0.196 119 E C 1.777 178.263 176.600 -0.191 0.000 0.993 119 E CA 1.384 57.575 56.400 -0.348 0.000 0.819 119 E CB -0.364 29.261 29.700 -0.125 0.000 0.745 119 E HN 0.675 nan 8.360 nan 0.000 0.477 120 Q N -1.091 118.673 119.800 -0.060 0.000 2.189 120 Q HA 0.291 4.626 4.340 -0.010 0.000 0.223 120 Q C 1.418 177.422 176.000 0.006 0.000 0.828 120 Q CA -0.037 55.756 55.803 -0.017 0.000 0.967 120 Q CB 1.190 29.942 28.738 0.022 0.000 1.139 120 Q HN 0.206 nan 8.270 nan 0.000 0.497 121 I N -2.209 118.385 120.570 0.040 0.000 5.061 121 I HA 0.053 4.217 4.170 -0.010 0.000 0.336 121 I C 0.530 176.491 176.117 -0.260 0.000 1.247 121 I CA 0.210 61.460 61.300 -0.083 0.000 1.418 121 I CB 0.648 38.589 38.000 -0.100 0.000 1.467 121 I HN 0.026 nan 8.210 nan 0.000 0.510 122 F N 1.171 121.103 119.950 -0.029 0.000 2.622 122 F HA 0.234 4.755 4.527 -0.010 0.000 0.288 122 F C 2.274 178.136 175.800 0.102 0.000 1.120 122 F CA 0.433 58.488 58.000 0.091 0.000 1.423 122 F CB -0.069 39.089 39.000 0.263 0.000 1.127 122 F HN -0.259 nan 8.300 nan 0.000 0.588 123 K N -0.141 120.267 120.400 0.012 0.000 2.062 123 K HA -0.114 4.200 4.320 -0.010 0.000 0.205 123 K C 2.338 178.952 176.600 0.022 0.000 1.051 123 K CA 1.247 57.504 56.287 -0.050 0.000 0.941 123 K CB -0.294 32.014 32.500 -0.320 0.000 0.719 123 K HN 0.066 nan 8.250 nan 0.000 0.440 124 S N 0.832 116.507 115.700 -0.041 0.000 2.469 124 S HA -0.064 4.400 4.470 -0.010 0.000 0.238 124 S C 1.731 176.279 174.600 -0.087 0.000 0.998 124 S CA 0.725 58.892 58.200 -0.055 0.000 0.957 124 S CB -0.237 62.922 63.200 -0.067 0.000 0.764 124 S HN 0.202 nan 8.310 nan 0.000 0.514 125 I N -0.351 120.140 120.570 -0.132 0.000 2.252 125 I HA -0.115 4.049 4.170 -0.010 0.000 0.245 125 I C 0.770 176.610 176.117 -0.462 0.000 1.102 125 I CA 1.086 62.184 61.300 -0.337 0.000 1.385 125 I CB -0.275 37.427 38.000 -0.496 0.000 1.064 125 I HN 0.314 nan 8.210 nan 0.000 0.414 126 Y N 1.130 121.438 120.300 0.014 0.000 2.718 126 Y HA 0.334 4.878 4.550 -0.010 0.000 0.322 126 Y C 1.613 177.518 175.900 0.008 0.000 1.122 126 Y CA -0.022 58.092 58.100 0.023 0.000 1.348 126 Y CB -0.310 38.178 38.460 0.048 0.000 1.174 126 Y HN 0.252 nan 8.280 nan 0.000 0.523 127 G N 0.467 109.285 108.800 0.031 0.000 2.212 127 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.267 127 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.267 127 G C 0.189 175.109 174.900 0.033 0.000 1.002 127 G CA 0.304 45.416 45.100 0.021 0.000 0.729 127 G HN 0.394 nan 8.290 nan 0.000 0.517 128 L N 0.700 121.954 121.223 0.051 0.000 2.453 128 L HA 0.543 4.878 4.340 -0.010 0.000 0.261 128 L C 1.354 178.217 176.870 -0.012 0.000 1.179 128 L CA -0.068 54.788 54.840 0.027 0.000 0.813 128 L CB 0.847 42.928 42.059 0.037 0.000 1.110 128 L HN 0.321 nan 8.230 nan 0.000 0.466 129 T N -2.483 112.060 114.554 -0.019 0.000 2.875 129 T HA 0.350 4.694 4.350 -0.010 0.000 0.284 129 T C 0.107 174.775 174.700 -0.053 0.000 0.995 129 T CA -0.818 61.264 62.100 -0.030 0.000 1.060 129 T CB 1.301 70.159 68.868 -0.017 0.000 0.967 129 T HN 0.695 nan 8.240 nan 0.000 0.476 130 T N 0.600 115.119 114.554 -0.058 0.000 2.851 130 T HA 0.166 4.511 4.350 -0.010 0.000 0.298 130 T C -0.002 174.670 174.700 -0.047 0.000 0.977 130 T CA -0.803 61.253 62.100 -0.073 0.000 1.126 130 T CB 0.552 69.382 68.868 -0.063 0.000 0.916 130 T HN 0.704 nan 8.240 nan 0.000 0.529 131 D N 2.783 123.156 120.400 -0.046 0.000 2.348 131 D HA 0.052 4.686 4.640 -0.010 0.000 0.259 131 D C 1.044 177.333 176.300 -0.018 0.000 1.296 131 D CA -0.000 53.986 54.000 -0.023 0.000 0.931 131 D CB 0.619 41.412 40.800 -0.012 0.000 1.067 131 D HN 0.739 nan 8.370 nan 0.000 0.503 132 E N 2.317 122.508 120.200 -0.015 0.000 2.153 132 E HA -0.193 4.151 4.350 -0.010 0.000 0.194 132 E C 1.772 178.367 176.600 -0.009 0.000 0.988 132 E CA 1.031 57.424 56.400 -0.012 0.000 0.811 132 E CB 0.159 29.853 29.700 -0.010 0.000 0.746 132 E HN 0.578 nan 8.360 nan 0.000 0.466 133 A N 0.869 123.685 122.820 -0.007 0.000 1.873 133 A HA -0.116 4.198 4.320 -0.010 0.000 0.215 133 A C 2.498 180.079 177.584 -0.004 0.000 1.186 133 A CA 0.998 53.032 52.037 -0.005 0.000 0.616 133 A CB -0.581 18.418 19.000 -0.002 0.000 0.823 133 A HN 0.112 nan 8.150 nan 0.000 0.442 134 V N -0.312 119.601 119.914 -0.002 0.000 2.295 134 V HA -0.228 3.886 4.120 -0.010 0.000 0.246 134 V C 2.594 178.686 176.094 -0.003 0.000 1.049 134 V CA 1.925 64.227 62.300 0.002 0.000 1.024 134 V CB -0.788 31.043 31.823 0.012 0.000 0.648 134 V HN 0.360 nan 8.190 nan 0.000 0.447 135 V N 0.421 120.331 119.914 -0.007 0.000 2.252 135 V HA -0.339 3.775 4.120 -0.010 0.000 0.249 135 V C 2.720 178.806 176.094 -0.014 0.000 1.056 135 V CA 2.414 64.708 62.300 -0.010 0.000 1.022 135 V CB -1.187 30.628 31.823 -0.013 0.000 0.641 135 V HN 0.583 nan 8.190 nan 0.000 0.445 136 A N -0.895 121.917 122.820 -0.014 0.000 1.933 136 A HA -0.267 4.047 4.320 -0.010 0.000 0.218 136 A C 2.282 179.855 177.584 -0.018 0.000 1.175 136 A CA 1.972 53.999 52.037 -0.017 0.000 0.628 136 A CB -0.502 18.490 19.000 -0.014 0.000 0.814 136 A HN 0.669 nan 8.150 nan 0.000 0.444 137 E N -0.315 119.877 120.200 -0.014 0.000 2.031 137 E HA -0.206 4.138 4.350 -0.010 0.000 0.193 137 E C 1.692 178.281 176.600 -0.018 0.000 0.994 137 E CA 1.276 57.668 56.400 -0.013 0.000 0.800 137 E CB -0.090 29.606 29.700 -0.007 0.000 0.752 137 E HN 0.530 nan 8.360 nan 0.000 0.447 138 E N 0.497 120.686 120.200 -0.019 0.000 2.274 138 E HA -0.141 4.203 4.350 -0.010 0.000 0.194 138 E C 1.790 178.363 176.600 -0.044 0.000 0.996 138 E CA 0.647 57.030 56.400 -0.028 0.000 0.840 138 E CB -0.024 29.663 29.700 -0.022 0.000 0.772 138 E HN 0.439 nan 8.360 nan 0.000 0.491 139 E N 0.467 120.641 120.200 -0.043 0.000 2.208 139 E HA -0.040 4.304 4.350 -0.010 0.000 0.193 139 E C 1.911 178.475 176.600 -0.059 0.000 0.988 139 E CA 0.602 56.966 56.400 -0.059 0.000 0.828 139 E CB 0.085 29.753 29.700 -0.053 0.000 0.763 139 E HN 0.155 nan 8.360 nan 0.000 0.478 140 A N 1.672 124.467 122.820 -0.042 0.000 1.930 140 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 140 A C 1.921 179.482 177.584 -0.038 0.000 1.175 140 A CA 1.182 53.197 52.037 -0.037 0.000 0.627 140 A CB -0.128 18.857 19.000 -0.025 0.000 0.815 140 A HN 0.038 nan 8.150 nan 0.000 0.443 141 K N -0.891 119.487 120.400 -0.037 0.000 2.103 141 K HA 0.002 4.316 4.320 -0.010 0.000 0.204 141 K C 1.793 178.366 176.600 -0.045 0.000 1.052 141 K CA 1.048 57.315 56.287 -0.033 0.000 0.945 141 K CB -0.273 32.211 32.500 -0.027 0.000 0.722 141 K HN 0.337 nan 8.250 nan 0.000 0.443 142 L N 1.166 122.349 121.223 -0.068 0.000 2.141 142 L HA -0.050 4.285 4.340 -0.010 0.000 0.209 142 L C 2.157 178.980 176.870 -0.079 0.000 1.094 142 L CA 1.427 56.218 54.840 -0.082 0.000 0.763 142 L CB -0.532 41.453 42.059 -0.123 0.000 0.908 142 L HN 0.115 nan 8.230 nan 0.000 0.437 143 A N -0.697 122.072 122.820 -0.084 0.000 1.969 143 A HA -0.190 4.125 4.320 -0.010 0.000 0.218 143 A C 2.376 179.926 177.584 -0.058 0.000 1.169 143 A CA 1.592 53.583 52.037 -0.078 0.000 0.635 143 A CB -0.553 18.406 19.000 -0.067 0.000 0.810 143 A HN 0.424 nan 8.150 nan 0.000 0.445 144 K N 0.433 120.803 120.400 -0.050 0.000 2.057 144 K HA -0.080 4.234 4.320 -0.010 0.000 0.206 144 K C 1.782 178.347 176.600 -0.058 0.000 1.050 144 K CA 1.899 58.163 56.287 -0.039 0.000 0.935 144 K CB -0.560 31.925 32.500 -0.024 0.000 0.715 144 K HN 0.257 nan 8.250 nan 0.000 0.439 145 V N 2.288 122.152 119.914 -0.083 0.000 2.295 145 V HA -0.227 3.887 4.120 -0.010 0.000 0.246 145 V C 2.584 178.447 176.094 -0.385 0.000 1.049 145 V CA 1.516 63.708 62.300 -0.180 0.000 1.024 145 V CB -0.446 31.311 31.823 -0.111 0.000 0.648 145 V HN 0.248 nan 8.190 nan 0.000 0.447 146 L N -0.177 120.904 121.223 -0.237 0.000 2.201 146 L HA -0.137 4.197 4.340 -0.010 0.000 0.212 146 L C 2.232 179.081 176.870 -0.035 0.000 1.105 146 L CA 1.140 55.895 54.840 -0.141 0.000 0.775 146 L CB -0.667 41.397 42.059 0.009 0.000 0.913 146 L HN 0.346 nan 8.230 nan 0.000 0.440 147 D N -0.308 120.069 120.400 -0.039 0.000 2.183 147 D HA -0.110 4.524 4.640 -0.010 0.000 0.203 147 D C 2.324 178.632 176.300 0.014 0.000 0.969 147 D CA 0.932 54.930 54.000 -0.004 0.000 0.842 147 D CB 0.083 40.876 40.800 -0.012 0.000 0.957 147 D HN 0.096 nan 8.370 nan 0.000 0.484 148 V N 0.784 120.706 119.914 0.013 0.000 2.427 148 V HA -0.223 3.891 4.120 -0.010 0.000 0.248 148 V C 2.097 178.291 176.094 0.167 0.000 1.051 148 V CA 1.138 63.481 62.300 0.073 0.000 1.048 148 V CB -0.579 31.302 31.823 0.097 0.000 0.666 148 V HN 0.152 nan 8.190 nan 0.000 0.456 149 Y N 0.614 120.876 120.300 -0.063 0.000 2.242 149 Y HA -0.123 4.421 4.550 -0.009 0.000 0.291 149 Y C 2.560 178.363 175.900 -0.162 0.000 1.137 149 Y CA 1.230 59.229 58.100 -0.169 0.000 1.181 149 Y CB -0.792 37.531 38.460 -0.227 0.000 0.989 149 Y HN 0.352 nan 8.280 nan 0.000 0.527 150 E N 0.404 120.656 120.200 0.087 0.000 2.153 150 E HA -0.145 4.199 4.350 -0.010 0.000 0.194 150 E C 2.229 178.819 176.600 -0.016 0.000 0.988 150 E CA 1.226 57.646 56.400 0.032 0.000 0.811 150 E CB -0.223 29.503 29.700 0.042 0.000 0.746 150 E HN 0.297 nan 8.360 nan 0.000 0.466 151 A N 0.603 123.411 122.820 -0.019 0.000 1.854 151 A HA -0.088 4.226 4.320 -0.010 0.000 0.214 151 A C 2.238 179.753 177.584 -0.116 0.000 1.192 151 A CA 1.212 53.215 52.037 -0.056 0.000 0.611 151 A CB -0.410 18.565 19.000 -0.041 0.000 0.832 151 A HN 0.073 nan 8.150 nan 0.000 0.442 152 R N -0.104 120.321 120.500 -0.124 0.000 2.096 152 R HA -0.092 4.242 4.340 -0.010 0.000 0.240 152 R C 1.871 178.045 176.300 -0.211 0.000 1.139 152 R CA 1.584 57.562 56.100 -0.204 0.000 0.952 152 R CB -0.952 29.245 30.300 -0.172 0.000 0.854 152 R HN 0.600 nan 8.270 nan 0.000 0.436 153 L N 0.468 121.583 121.223 -0.180 0.000 2.622 153 L HA -0.042 4.292 4.340 -0.010 0.000 0.233 153 L C 2.055 178.866 176.870 -0.097 0.000 1.156 153 L CA 0.698 55.444 54.840 -0.157 0.000 0.866 153 L CB -0.141 41.795 42.059 -0.207 0.000 0.980 153 L HN 0.057 nan 8.230 nan 0.000 0.448 154 K N -0.176 120.161 120.400 -0.105 0.000 2.361 154 K HA -0.012 4.303 4.320 -0.010 0.000 0.196 154 K C 1.399 177.942 176.600 -0.096 0.000 1.039 154 K CA 0.599 56.839 56.287 -0.079 0.000 1.001 154 K CB 0.365 32.823 32.500 -0.071 0.000 0.795 154 K HN 0.407 nan 8.250 nan 0.000 0.495 155 E N -0.665 119.435 120.200 -0.167 0.000 2.228 155 E HA 0.080 4.424 4.350 -0.010 0.000 0.197 155 E C -0.067 176.494 176.600 -0.066 0.000 0.909 155 E CA 0.178 56.452 56.400 -0.210 0.000 0.911 155 E CB 0.300 29.727 29.700 -0.455 0.000 0.887 155 E HN -0.051 nan 8.360 nan 0.000 0.481 156 F N 1.309 121.212 119.950 -0.078 0.000 2.408 156 F HA 0.300 4.821 4.527 -0.009 0.000 0.325 156 F C 1.426 177.156 175.800 -0.117 0.000 1.082 156 F CA -1.044 56.910 58.000 -0.077 0.000 1.032 156 F CB 0.876 39.825 39.000 -0.084 0.000 1.259 156 F HN -0.245 nan 8.300 nan 0.000 0.503 157 K N -0.037 120.418 120.400 0.092 0.000 2.262 157 K HA 0.042 4.356 4.320 -0.010 0.000 0.200 157 K C -0.656 175.692 176.600 -0.420 0.000 1.049 157 K CA 1.040 57.235 56.287 -0.154 0.000 0.979 157 K CB 0.225 32.637 32.500 -0.147 0.000 0.773 157 K HN 0.511 nan 8.250 nan 0.000 0.474 158 Y N -0.747 119.590 120.300 0.062 0.000 2.693 158 Y HA 0.212 4.756 4.550 -0.010 0.000 0.331 158 Y C 1.031 176.842 175.900 -0.149 0.000 1.092 158 Y CA -0.978 57.125 58.100 0.004 0.000 1.131 158 Y CB 0.995 39.505 38.460 0.083 0.000 1.318 158 Y HN -0.310 nan 8.280 nan 0.000 0.510 159 L N 0.340 121.487 121.223 -0.127 0.000 2.083 159 L HA -0.102 4.233 4.340 -0.010 0.000 0.209 159 L C 1.464 178.286 176.870 -0.080 0.000 1.083 159 L CA 1.771 56.445 54.840 -0.277 0.000 0.752 159 L CB -0.280 41.480 42.059 -0.499 0.000 0.899 159 L HN 0.748 nan 8.230 nan 0.000 0.433 160 A N -0.909 121.831 122.820 -0.133 0.000 2.594 160 A HA 0.571 4.885 4.320 -0.010 0.000 0.287 160 A C 0.590 177.883 177.584 -0.485 0.000 1.227 160 A CA 0.407 52.312 52.037 -0.220 0.000 0.952 160 A CB 0.163 19.047 19.000 -0.192 0.000 1.161 160 A HN 0.407 nan 8.150 nan 0.000 0.524 161 G N 0.161 108.535 108.800 -0.710 0.000 2.356 161 G HA2 0.238 4.192 3.960 -0.010 0.000 0.266 161 G HA3 0.238 4.192 3.960 -0.010 0.000 0.266 161 G C -0.194 174.506 174.900 -0.334 0.000 1.312 161 G CA 0.019 44.600 45.100 -0.866 0.000 0.922 161 G HN 0.403 nan 8.290 nan 0.000 0.480 162 E N -0.916 119.201 120.200 -0.137 0.000 2.444 162 E HA 0.432 4.776 4.350 -0.010 0.000 0.191 162 E C 0.419 177.180 176.600 0.268 0.000 1.041 162 E CA 0.296 56.753 56.400 0.096 0.000 0.883 162 E CB 0.729 30.461 29.700 0.054 0.000 1.024 162 E HN 0.293 nan 8.360 nan 0.000 0.470 163 T N 0.453 115.115 114.554 0.180 0.000 2.906 163 T HA 0.304 4.648 4.350 -0.010 0.000 0.295 163 T C -1.461 173.050 174.700 -0.314 0.000 1.061 163 T CA -0.767 61.346 62.100 0.020 0.000 1.000 163 T CB 0.952 69.793 68.868 -0.045 0.000 1.103 163 T HN 0.217 nan 8.240 nan 0.000 0.486 164 F N 4.055 123.530 119.950 -0.792 0.000 2.506 164 F HA 0.461 4.985 4.527 -0.007 0.000 0.371 164 F C 0.755 176.324 175.800 -0.386 0.000 1.078 164 F CA -0.002 57.483 58.000 -0.860 0.000 1.195 164 F CB 0.193 38.764 39.000 -0.715 0.000 1.099 164 F HN 0.592 nan 8.300 nan 0.000 0.548 165 T N 3.313 117.368 114.554 -0.830 0.000 2.773 165 T HA 0.315 4.660 4.350 -0.010 0.000 0.278 165 T C 0.514 174.746 174.700 -0.780 0.000 1.011 165 T CA -0.909 60.819 62.100 -0.619 0.000 1.014 165 T CB 1.063 69.704 68.868 -0.377 0.000 1.293 165 T HN 0.435 nan 8.240 nan 0.000 0.554 166 L N 0.813 121.707 121.223 -0.549 0.000 2.275 166 L HA 0.051 4.386 4.340 -0.010 0.000 0.215 166 L C 2.695 179.106 176.870 -0.766 0.000 1.119 166 L CA 1.756 56.222 54.840 -0.624 0.000 0.790 166 L CB -1.582 40.176 42.059 -0.502 0.000 0.919 166 L HN 0.916 nan 8.230 nan 0.000 0.443 167 T N -0.763 113.500 114.554 -0.486 0.000 2.674 167 T HA -0.184 4.161 4.350 -0.010 0.000 0.265 167 T C 1.401 176.081 174.700 -0.034 0.000 1.039 167 T CA 1.877 63.822 62.100 -0.259 0.000 1.150 167 T CB -0.261 68.504 68.868 -0.172 0.000 0.864 167 T HN 0.395 nan 8.240 nan 0.000 0.427 168 D N 0.892 121.221 120.400 -0.119 0.000 2.117 168 D HA -0.001 4.634 4.640 -0.010 0.000 0.198 168 D C 2.027 178.393 176.300 0.109 0.000 0.982 168 D CA 0.460 54.544 54.000 0.139 0.000 0.828 168 D CB -0.285 40.562 40.800 0.078 0.000 0.967 168 D HN 0.168 nan 8.370 nan 0.000 0.464 169 L N 0.468 121.556 121.223 -0.224 0.000 2.042 169 L HA -0.245 4.089 4.340 -0.010 0.000 0.210 169 L C 1.990 178.946 176.870 0.145 0.000 1.076 169 L CA 1.559 56.382 54.840 -0.029 0.000 0.749 169 L CB -0.244 41.725 42.059 -0.150 0.000 0.893 169 L HN 0.169 nan 8.230 nan 0.000 0.432 170 H N -0.981 118.076 119.070 -0.021 0.000 2.457 170 H HA -0.174 4.377 4.556 -0.010 0.000 0.297 170 H C 2.041 177.309 175.328 -0.100 0.000 1.092 170 H CA 1.762 57.758 56.048 -0.086 0.000 1.309 170 H CB -0.462 29.189 29.762 -0.184 0.000 1.382 170 H HN 0.598 nan 8.280 nan 0.000 0.535 171 H N -0.828 118.318 119.070 0.127 0.000 2.448 171 H HA 0.083 4.633 4.556 -0.010 0.000 0.292 171 H C 2.306 177.680 175.328 0.076 0.000 1.035 171 H CA 0.519 56.595 56.048 0.046 0.000 1.349 171 H CB 0.034 29.729 29.762 -0.113 0.000 1.425 171 H HN 0.192 nan 8.280 nan 0.000 0.539 172 I N 0.956 121.620 120.570 0.157 0.000 2.074 172 I HA -0.290 3.874 4.170 -0.010 0.000 0.238 172 I C -0.555 175.622 176.117 0.101 0.000 1.037 172 I CA 1.696 63.039 61.300 0.072 0.000 1.301 172 I CB -1.331 36.717 38.000 0.079 0.000 1.016 172 I HN 0.247 nan 8.210 nan 0.000 0.400 173 P HA -0.236 nan 4.420 nan 0.000 0.216 173 P C 1.461 178.931 177.300 0.283 0.000 1.157 173 P CA 2.261 65.464 63.100 0.172 0.000 0.880 173 P CB -0.076 31.737 31.700 0.189 0.000 0.791 174 A N -0.954 122.069 122.820 0.340 0.000 1.898 174 A HA -0.159 4.155 4.320 -0.010 0.000 0.216 174 A C 2.204 180.029 177.584 0.401 0.000 1.181 174 A CA 1.402 53.695 52.037 0.426 0.000 0.620 174 A CB -1.553 17.754 19.000 0.511 0.000 0.819 174 A HN 0.117 nan 8.150 nan 0.000 0.442 175 I N -0.594 120.154 120.570 0.297 0.000 2.315 175 I HA -0.290 3.874 4.170 -0.010 0.000 0.248 175 I C 2.717 178.866 176.117 0.053 0.000 1.117 175 I CA 1.259 62.617 61.300 0.098 0.000 1.404 175 I CB -0.552 37.350 38.000 -0.163 0.000 1.071 175 I HN 0.453 nan 8.210 nan 0.000 0.419 176 Q N 0.084 119.906 119.800 0.037 0.000 2.061 176 Q HA -0.241 4.093 4.340 -0.010 0.000 0.204 176 Q C 2.252 178.260 176.000 0.014 0.000 0.984 176 Q CA 1.958 57.736 55.803 -0.041 0.000 0.846 176 Q CB -0.278 28.375 28.738 -0.142 0.000 0.902 176 Q HN 0.461 nan 8.270 nan 0.000 0.421 177 Y N 0.621 121.000 120.300 0.132 0.000 2.145 177 Y HA -0.191 4.354 4.550 -0.008 0.000 0.286 177 Y C 2.095 178.092 175.900 0.161 0.000 1.145 177 Y CA 1.056 59.250 58.100 0.156 0.000 1.148 177 Y CB -0.330 38.265 38.460 0.226 0.000 0.981 177 Y HN 0.068 nan 8.280 nan 0.000 0.507 178 L N -1.260 120.186 121.223 0.372 0.000 2.191 178 L HA -0.229 4.105 4.340 -0.010 0.000 0.212 178 L C 2.086 179.136 176.870 0.300 0.000 1.103 178 L CA 0.403 55.452 54.840 0.348 0.000 0.769 178 L CB -0.576 41.783 42.059 0.499 0.000 0.908 178 L HN 0.220 nan 8.230 nan 0.000 0.438 179 L N 0.083 121.445 121.223 0.232 0.000 2.079 179 L HA -0.105 4.230 4.340 -0.010 0.000 0.210 179 L C 1.999 178.950 176.870 0.135 0.000 1.081 179 L CA 1.665 56.607 54.840 0.169 0.000 0.752 179 L CB -1.388 40.715 42.059 0.073 0.000 0.896 179 L HN 0.188 nan 8.230 nan 0.000 0.433 180 G N -1.255 107.620 108.800 0.124 0.000 3.709 180 G HA2 0.339 4.293 3.960 -0.010 0.000 0.272 180 G HA3 0.339 4.293 3.960 -0.010 0.000 0.272 180 G C -0.169 174.794 174.900 0.104 0.000 1.259 180 G CA 0.112 45.269 45.100 0.094 0.000 1.512 180 G HN 0.231 nan 8.290 nan 0.000 0.625 181 T N 0.278 114.902 114.554 0.116 0.000 2.885 181 T HA 0.374 4.718 4.350 -0.010 0.000 0.322 181 T C -2.139 172.615 174.700 0.091 0.000 1.387 181 T CA -0.690 61.471 62.100 0.101 0.000 1.041 181 T CB 2.990 71.936 68.868 0.129 0.000 1.287 181 T HN -0.119 nan 8.240 nan 0.000 0.491 182 P HA -0.011 nan 4.420 nan 0.000 0.236 182 P C 1.035 178.359 177.300 0.040 0.000 1.172 182 P CA 0.824 63.951 63.100 0.045 0.000 0.759 182 P CB -0.172 31.543 31.700 0.026 0.000 0.843 183 T N 0.844 115.431 114.554 0.055 0.000 3.072 183 T HA -0.073 4.271 4.350 -0.010 0.000 0.266 183 T C 1.613 176.326 174.700 0.021 0.000 1.127 183 T CA 0.929 63.041 62.100 0.021 0.000 1.107 183 T CB -0.391 68.511 68.868 0.057 0.000 0.910 183 T HN 0.464 nan 8.240 nan 0.000 0.513 184 K N 1.610 122.095 120.400 0.142 0.000 2.442 184 K HA -0.011 4.304 4.320 -0.010 0.000 0.198 184 K C 2.051 178.739 176.600 0.146 0.000 1.042 184 K CA 0.989 57.433 56.287 0.261 0.000 0.958 184 K CB -0.039 32.597 32.500 0.227 0.000 0.766 184 K HN 0.165 nan 8.250 nan 0.000 0.474 185 K N 0.798 121.225 120.400 0.044 0.000 2.148 185 K HA -0.078 4.236 4.320 -0.010 0.000 0.204 185 K C 1.725 178.311 176.600 -0.025 0.000 1.050 185 K CA 0.631 56.930 56.287 0.021 0.000 0.942 185 K CB 0.026 32.529 32.500 0.004 0.000 0.724 185 K HN 0.093 nan 8.250 nan 0.000 0.446 186 L N 0.108 121.243 121.223 -0.148 0.000 2.141 186 L HA -0.090 4.244 4.340 -0.010 0.000 0.209 186 L C 1.761 178.518 176.870 -0.189 0.000 1.094 186 L CA 1.470 56.169 54.840 -0.234 0.000 0.763 186 L CB -0.357 41.453 42.059 -0.415 0.000 0.908 186 L HN 0.118 nan 8.230 nan 0.000 0.437 187 F N -1.361 118.659 119.950 0.116 0.000 2.335 187 F HA -0.047 4.475 4.527 -0.008 0.000 0.296 187 F C 2.425 178.294 175.800 0.115 0.000 1.091 187 F CA 1.009 59.096 58.000 0.145 0.000 1.399 187 F CB -1.367 37.731 39.000 0.163 0.000 1.067 187 F HN -0.062 nan 8.300 nan 0.000 0.520 188 T N -0.230 114.467 114.554 0.238 0.000 2.942 188 T HA -0.130 4.214 4.350 -0.010 0.000 0.265 188 T C 1.676 176.440 174.700 0.107 0.000 1.062 188 T CA 1.206 63.401 62.100 0.158 0.000 1.139 188 T CB -0.374 68.567 68.868 0.123 0.000 0.883 188 T HN 0.474 nan 8.240 nan 0.000 0.468 189 E N 1.222 121.469 120.200 0.078 0.000 2.516 189 E HA -0.020 4.324 4.350 -0.010 0.000 0.199 189 E C 0.496 177.131 176.600 0.058 0.000 1.069 189 E CA 0.301 56.731 56.400 0.051 0.000 0.876 189 E CB 0.015 29.729 29.700 0.023 0.000 0.843 189 E HN 0.299 nan 8.360 nan 0.000 0.530 190 R N 0.747 121.301 120.500 0.089 0.000 2.409 190 R HA 0.239 4.574 4.340 -0.010 0.000 0.313 190 R C -2.216 174.150 176.300 0.110 0.000 0.953 190 R CA -2.255 53.900 56.100 0.092 0.000 0.849 190 R CB 1.527 31.893 30.300 0.109 0.000 1.171 190 R HN -0.086 nan 8.270 nan 0.000 0.458 191 P HA -0.233 nan 4.420 nan 0.000 0.215 191 P C 0.945 178.298 177.300 0.088 0.000 1.163 191 P CA 1.286 64.430 63.100 0.073 0.000 0.894 191 P CB 0.320 32.048 31.700 0.047 0.000 0.791 192 R N -0.692 119.858 120.500 0.084 0.000 2.062 192 R HA 0.003 4.338 4.340 -0.010 0.000 0.229 192 R C 2.272 178.679 176.300 0.178 0.000 1.128 192 R CA 0.949 57.101 56.100 0.088 0.000 0.960 192 R CB -1.749 28.571 30.300 0.034 0.000 0.855 192 R HN 0.150 nan 8.270 nan 0.000 0.432 193 V N 2.585 122.631 119.914 0.219 0.000 2.392 193 V HA -0.254 3.860 4.120 -0.010 0.000 0.249 193 V C 2.386 178.715 176.094 0.393 0.000 1.059 193 V CA 1.824 64.360 62.300 0.394 0.000 1.051 193 V CB -0.705 31.360 31.823 0.404 0.000 0.658 193 V HN 0.450 nan 8.190 nan 0.000 0.455 194 N N 0.108 118.966 118.700 0.263 0.000 2.058 194 N HA -0.249 4.486 4.740 -0.010 0.000 0.191 194 N C 2.068 177.664 175.510 0.143 0.000 1.037 194 N CA 1.940 55.108 53.050 0.197 0.000 0.848 194 N CB -0.012 38.563 38.487 0.147 0.000 1.021 194 N HN 0.658 nan 8.380 nan 0.000 0.422 195 E N -0.432 119.850 120.200 0.137 0.000 2.077 195 E HA -0.213 4.131 4.350 -0.010 0.000 0.193 195 E C 1.885 178.555 176.600 0.118 0.000 0.989 195 E CA 1.157 57.616 56.400 0.099 0.000 0.800 195 E CB -0.347 29.402 29.700 0.081 0.000 0.746 195 E HN 0.503 nan 8.360 nan 0.000 0.452 196 W N 0.630 121.920 121.300 -0.015 0.000 2.363 196 W HA -0.175 4.480 4.660 -0.009 0.000 0.296 196 W C 1.860 178.386 176.519 0.011 0.000 1.212 196 W CA 1.222 58.551 57.345 -0.027 0.000 1.260 196 W CB -0.458 28.983 29.460 -0.033 0.000 1.131 196 W HN -0.099 nan 8.180 nan 0.000 0.530 197 V N 1.430 121.252 119.914 -0.152 0.000 2.427 197 V HA -0.224 3.890 4.120 -0.010 0.000 0.248 197 V C 2.454 178.386 176.094 -0.269 0.000 1.051 197 V CA 2.078 64.136 62.300 -0.404 0.000 1.048 197 V CB -1.455 30.230 31.823 -0.230 0.000 0.666 197 V HN 0.307 nan 8.190 nan 0.000 0.456 198 A N -0.820 121.927 122.820 -0.121 0.000 2.168 198 A HA -0.090 4.224 4.320 -0.010 0.000 0.215 198 A C 2.116 179.644 177.584 -0.092 0.000 1.152 198 A CA 1.034 53.022 52.037 -0.083 0.000 0.716 198 A CB -0.188 18.796 19.000 -0.026 0.000 0.794 198 A HN 0.578 nan 8.150 nan 0.000 0.465 199 E N 0.271 120.405 120.200 -0.110 0.000 2.045 199 E HA -0.081 4.264 4.350 -0.010 0.000 0.190 199 E C 2.110 178.640 176.600 -0.118 0.000 0.968 199 E CA 1.264 57.623 56.400 -0.068 0.000 0.813 199 E CB -0.612 29.101 29.700 0.022 0.000 0.780 199 E HN 0.831 nan 8.360 nan 0.000 0.455 200 I N 0.796 121.250 120.570 -0.194 0.000 2.454 200 I HA -0.137 4.027 4.170 -0.010 0.000 0.254 200 I C 2.274 178.287 176.117 -0.174 0.000 1.156 200 I CA 1.853 63.045 61.300 -0.179 0.000 1.433 200 I CB -0.675 37.181 38.000 -0.240 0.000 1.082 200 I HN -0.028 nan 8.210 nan 0.000 0.432 201 T N -2.056 112.385 114.554 -0.188 0.000 3.057 201 T HA 0.150 4.494 4.350 -0.010 0.000 0.254 201 T C 1.450 176.084 174.700 -0.111 0.000 1.094 201 T CA 0.107 62.123 62.100 -0.140 0.000 1.088 201 T CB -0.208 68.572 68.868 -0.145 0.000 0.934 201 T HN 0.398 nan 8.240 nan 0.000 0.497 202 K N 0.903 121.236 120.400 -0.112 0.000 2.469 202 K HA 0.252 4.566 4.320 -0.010 0.000 0.201 202 K C 0.325 176.862 176.600 -0.104 0.000 1.028 202 K CA -0.258 55.974 56.287 -0.091 0.000 1.170 202 K CB 0.326 32.782 32.500 -0.074 0.000 0.874 202 K HN 0.288 nan 8.250 nan 0.000 0.507 203 R N 1.480 121.900 120.500 -0.133 0.000 2.390 203 R HA 0.071 4.406 4.340 -0.010 0.000 0.291 203 R C -1.582 174.649 176.300 -0.114 0.000 1.070 203 R CA -1.693 54.312 56.100 -0.159 0.000 1.014 203 R CB 0.557 30.704 30.300 -0.255 0.000 1.007 203 R HN -0.053 nan 8.270 nan 0.000 0.466 204 P HA -0.216 nan 4.420 nan 0.000 0.218 204 P C 0.750 177.998 177.300 -0.087 0.000 1.148 204 P CA 1.401 64.446 63.100 -0.092 0.000 0.822 204 P CB 0.214 31.860 31.700 -0.090 0.000 0.784 205 A N -0.166 122.617 122.820 -0.061 0.000 2.015 205 A HA -0.070 4.244 4.320 -0.010 0.000 0.219 205 A C 2.430 180.049 177.584 0.058 0.000 1.163 205 A CA 1.669 53.718 52.037 0.019 0.000 0.646 205 A CB -1.196 17.848 19.000 0.073 0.000 0.806 205 A HN 0.175 nan 8.150 nan 0.000 0.448 206 S N -0.163 115.536 115.700 -0.002 0.000 2.377 206 S HA -0.092 4.372 4.470 -0.010 0.000 0.223 206 S C 1.666 176.259 174.600 -0.012 0.000 1.030 206 S CA 1.197 59.399 58.200 0.003 0.000 0.970 206 S CB -0.232 62.945 63.200 -0.039 0.000 0.830 206 S HN 0.721 nan 8.310 nan 0.000 0.473 207 E N 1.099 121.275 120.200 -0.040 0.000 2.338 207 E HA -0.044 4.300 4.350 -0.010 0.000 0.197 207 E C 1.427 178.003 176.600 -0.040 0.000 1.007 207 E CA 0.612 56.983 56.400 -0.047 0.000 0.849 207 E CB -0.037 29.627 29.700 -0.060 0.000 0.774 207 E HN 0.394 nan 8.360 nan 0.000 0.506 208 K N 0.470 120.848 120.400 -0.037 0.000 2.487 208 K HA -0.020 4.294 4.320 -0.010 0.000 0.192 208 K C 1.704 178.345 176.600 0.068 0.000 1.027 208 K CA 0.494 56.753 56.287 -0.046 0.000 1.054 208 K CB 0.585 32.941 32.500 -0.241 0.000 0.824 208 K HN 0.086 nan 8.250 nan 0.000 0.510 209 V N -2.905 117.055 119.914 0.076 0.000 3.635 209 V HA 0.101 4.215 4.120 -0.010 0.000 0.266 209 V C 0.760 176.872 176.094 0.031 0.000 1.316 209 V CA -0.272 62.086 62.300 0.096 0.000 1.060 209 V CB -0.075 31.817 31.823 0.113 0.000 0.820 209 V HN 0.053 nan 8.190 nan 0.000 0.447 210 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 210 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 210 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 210 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 210 Q HN 0.000 nan 8.270 nan 0.000 0.481