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 2f6s_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHXHLDRQSL EKAKHLIQSG LIDTIEVGTI KGLQEIHRFL FEGLYEFAGK DATA SEQUENCE IRDKNIAKGN FRFANCLYLD LILPRIESXP QNNFNQIVEK YVEXNIAHPF DATA SEQUENCE LEGNGRATRI WLDLLLKKEL KKIVLWDRID KAAYLSAXER SPVNDLEIKT DATA SEQUENCE LLKKHLSSNT NDPLTLIKGI TQSYYYEGLG 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 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 -1 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 3 L N 2.050 123.384 121.223 0.185 0.000 2.013 3 L HA -0.195 4.145 4.340 0.000 0.000 0.212 3 L C 1.321 178.249 176.870 0.097 0.000 1.073 3 L CA 2.557 57.459 54.840 0.104 0.000 0.753 3 L CB -0.231 41.881 42.059 0.089 0.000 0.890 3 L HN 0.135 nan 8.230 nan 0.000 0.432 4 D N -0.899 119.586 120.400 0.141 0.000 2.178 4 D HA -0.225 4.415 4.640 0.000 0.000 0.201 4 D C 2.136 178.540 176.300 0.173 0.000 0.980 4 D CA 1.023 55.154 54.000 0.219 0.000 0.842 4 D CB -0.062 40.883 40.800 0.241 0.000 0.948 4 D HN 0.218 nan 8.370 nan 0.000 0.472 5 R N 0.965 121.527 120.500 0.103 0.000 2.096 5 R HA -0.156 4.184 4.340 0.000 0.000 0.240 5 R C 1.982 178.274 176.300 -0.013 0.000 1.139 5 R CA 1.516 57.639 56.100 0.038 0.000 0.952 5 R CB -0.240 30.091 30.300 0.053 0.000 0.854 5 R HN 0.239 nan 8.270 nan 0.000 0.436 6 Q N -0.728 119.073 119.800 0.003 0.000 2.119 6 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 6 Q C 2.191 178.146 176.000 -0.074 0.000 0.972 6 Q CA 1.595 57.374 55.803 -0.040 0.000 0.847 6 Q CB -0.194 28.523 28.738 -0.035 0.000 0.903 6 Q HN 0.359 nan 8.270 nan 0.000 0.433 7 S N 1.078 116.753 115.700 -0.041 0.000 2.368 7 S HA -0.141 4.329 4.470 0.000 0.000 0.225 7 S C 1.931 176.428 174.600 -0.173 0.000 1.030 7 S CA 0.762 58.913 58.200 -0.083 0.000 0.999 7 S CB -0.171 63.050 63.200 0.034 0.000 0.844 7 S HN 0.291 nan 8.310 nan 0.000 0.459 8 L N 2.114 123.142 121.223 -0.326 0.000 2.081 8 L HA -0.062 4.278 4.340 0.000 0.000 0.212 8 L C 2.255 178.908 176.870 -0.360 0.000 1.080 8 L CA 1.983 56.383 54.840 -0.732 0.000 0.754 8 L CB -0.785 40.856 42.059 -0.697 0.000 0.893 8 L HN 0.230 nan 8.230 nan 0.000 0.433 9 E N -0.083 119.997 120.200 -0.201 0.000 2.107 9 E HA -0.185 4.165 4.350 0.000 0.000 0.191 9 E C 2.183 178.755 176.600 -0.047 0.000 0.982 9 E CA 0.969 57.301 56.400 -0.114 0.000 0.809 9 E CB -0.109 29.539 29.700 -0.088 0.000 0.756 9 E HN 0.578 nan 8.360 nan 0.000 0.459 10 K N 0.664 121.033 120.400 -0.053 0.000 2.057 10 K HA -0.058 4.262 4.320 0.000 0.000 0.207 10 K C 2.171 178.869 176.600 0.164 0.000 1.049 10 K CA 1.142 57.470 56.287 0.068 0.000 0.931 10 K CB -0.128 32.354 32.500 -0.030 0.000 0.714 10 K HN 0.030 nan 8.250 nan 0.000 0.440 11 A N 1.983 124.792 122.820 -0.019 0.000 1.883 11 A HA -0.232 4.088 4.320 0.000 0.000 0.217 11 A C 1.931 179.470 177.584 -0.076 0.000 1.186 11 A CA 1.680 53.677 52.037 -0.067 0.000 0.624 11 A CB -0.364 18.543 19.000 -0.155 0.000 0.822 11 A HN 0.187 nan 8.150 nan 0.000 0.444 12 K N -1.396 118.955 120.400 -0.083 0.000 2.032 12 K HA -0.208 4.112 4.320 0.000 0.000 0.209 12 K C 2.157 178.756 176.600 -0.001 0.000 1.048 12 K CA 1.469 57.720 56.287 -0.059 0.000 0.927 12 K CB -0.467 31.995 32.500 -0.065 0.000 0.712 12 K HN 0.747 nan 8.250 nan 0.000 0.441 13 H N 0.924 119.981 119.070 -0.022 0.000 2.353 13 H HA -0.188 4.368 4.556 0.000 0.000 0.298 13 H C 2.219 177.541 175.328 -0.010 0.000 1.103 13 H CA 1.703 57.771 56.048 0.033 0.000 1.293 13 H CB 0.014 29.846 29.762 0.117 0.000 1.372 13 H HN 0.074 nan 8.280 nan 0.000 0.501 14 L N 0.996 122.115 121.223 -0.173 0.000 2.042 14 L HA -0.208 4.132 4.340 0.000 0.000 0.210 14 L C 2.278 178.910 176.870 -0.397 0.000 1.076 14 L CA 1.302 55.783 54.840 -0.598 0.000 0.749 14 L CB -0.684 40.931 42.059 -0.739 0.000 0.893 14 L HN 0.254 nan 8.230 nan 0.000 0.432 15 I N -0.730 119.699 120.570 -0.235 0.000 2.133 15 I HA -0.263 3.907 4.170 0.000 0.000 0.238 15 I C 2.577 178.604 176.117 -0.149 0.000 1.074 15 I CA 1.311 62.513 61.300 -0.163 0.000 1.342 15 I CB -1.508 36.430 38.000 -0.102 0.000 1.053 15 I HN 0.373 nan 8.210 nan 0.000 0.404 16 Q N 0.576 120.299 119.800 -0.127 0.000 2.181 16 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 16 Q C 2.166 178.094 176.000 -0.120 0.000 0.980 16 Q CA 2.081 57.828 55.803 -0.093 0.000 0.862 16 Q CB -0.111 28.602 28.738 -0.043 0.000 0.905 16 Q HN 0.639 nan 8.270 nan 0.000 0.429 17 S N -1.851 113.718 115.700 -0.217 0.000 2.562 17 S HA 0.143 4.613 4.470 0.000 0.000 0.221 17 S C 1.517 176.028 174.600 -0.148 0.000 0.975 17 S CA 0.334 58.410 58.200 -0.207 0.000 0.918 17 S CB 0.322 63.291 63.200 -0.386 0.000 0.772 17 S HN 0.515 nan 8.310 nan 0.000 0.531 18 G N 1.373 110.083 108.800 -0.149 0.000 2.175 18 G HA2 -0.287 3.673 3.960 0.000 0.000 0.265 18 G HA3 -0.287 3.673 3.960 0.000 0.000 0.265 18 G C 0.574 175.395 174.900 -0.131 0.000 0.979 18 G CA 0.611 45.641 45.100 -0.117 0.000 0.663 18 G HN 0.553 nan 8.290 nan 0.000 0.533 19 L N -0.270 120.840 121.223 -0.188 0.000 2.362 19 L HA 0.152 4.492 4.340 0.000 0.000 0.219 19 L C 2.646 179.396 176.870 -0.199 0.000 1.134 19 L CA 1.076 55.811 54.840 -0.175 0.000 0.807 19 L CB -0.249 41.699 42.059 -0.184 0.000 0.927 19 L HN 0.477 nan 8.230 nan 0.000 0.447 20 I N -0.022 120.409 120.570 -0.232 0.000 2.361 20 I HA -0.298 3.872 4.170 0.000 0.000 0.251 20 I C 1.753 177.812 176.117 -0.096 0.000 1.133 20 I CA 1.485 62.675 61.300 -0.184 0.000 1.413 20 I CB -0.070 37.827 38.000 -0.172 0.000 1.073 20 I HN 0.246 nan 8.210 nan 0.000 0.424 21 D N -0.190 120.161 120.400 -0.081 0.000 2.309 21 D HA -0.164 4.476 4.640 0.000 0.000 0.212 21 D C 2.005 178.286 176.300 -0.032 0.000 0.968 21 D CA 1.188 55.159 54.000 -0.049 0.000 0.882 21 D CB -0.245 40.529 40.800 -0.044 0.000 0.918 21 D HN 0.320 nan 8.370 nan 0.000 0.503 22 T N 0.103 114.636 114.554 -0.035 0.000 3.067 22 T HA 0.096 4.446 4.350 0.000 0.000 0.261 22 T C 1.015 175.722 174.700 0.012 0.000 1.110 22 T CA -0.065 62.030 62.100 -0.009 0.000 1.113 22 T CB 0.156 69.021 68.868 -0.005 0.000 0.917 22 T HN 0.040 nan 8.240 nan 0.000 0.499 23 I N 2.074 122.648 120.570 0.006 0.000 2.474 23 I HA 0.178 4.348 4.170 0.000 0.000 0.287 23 I C 0.575 176.723 176.117 0.052 0.000 1.048 23 I CA -0.472 60.853 61.300 0.041 0.000 1.383 23 I CB 1.064 39.088 38.000 0.040 0.000 1.412 23 I HN 0.115 nan 8.210 nan 0.000 0.531 24 E N 5.479 125.728 120.200 0.081 0.000 2.384 24 E HA 0.153 4.503 4.350 0.000 0.000 0.266 24 E C -0.959 175.693 176.600 0.087 0.000 1.012 24 E CA -0.331 56.117 56.400 0.080 0.000 0.901 24 E CB 1.298 31.059 29.700 0.101 0.000 0.967 24 E HN 0.421 nan 8.360 nan 0.000 0.435 25 V N 3.818 123.752 119.914 0.033 0.000 2.435 25 V HA 0.627 4.747 4.120 0.000 0.000 0.290 25 V C 0.627 176.680 176.094 -0.068 0.000 1.030 25 V CA 0.656 62.929 62.300 -0.044 0.000 0.881 25 V CB 0.788 32.551 31.823 -0.099 0.000 0.983 25 V HN 0.962 nan 8.190 nan 0.000 0.445 26 G N 3.807 112.480 108.800 -0.212 0.000 2.157 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 26 G C 0.288 175.377 174.900 0.314 0.000 0.979 26 G CA 0.630 45.601 45.100 -0.215 0.000 0.650 26 G HN 1.855 nan 8.290 nan 0.000 0.529 27 T N -2.053 112.778 114.554 0.461 0.000 2.942 27 T HA 0.689 5.039 4.350 0.000 0.000 0.289 27 T C 1.738 176.701 174.700 0.439 0.000 1.044 27 T CA -0.267 62.068 62.100 0.391 0.000 1.023 27 T CB 1.816 70.820 68.868 0.227 0.000 1.123 27 T HN 0.919 nan 8.240 nan 0.000 0.512 28 I N -0.132 120.571 120.570 0.221 0.000 2.394 28 I HA -0.004 4.166 4.170 0.000 0.000 0.251 28 I C 1.965 178.167 176.117 0.140 0.000 1.136 28 I CA 1.454 62.809 61.300 0.093 0.000 1.425 28 I CB -0.923 37.071 38.000 -0.010 0.000 1.079 28 I HN 0.829 nan 8.210 nan 0.000 0.425 29 K N 1.281 121.775 120.400 0.155 0.000 2.074 29 K HA -0.161 4.159 4.320 0.000 0.000 0.209 29 K C 2.156 178.880 176.600 0.207 0.000 1.048 29 K CA 1.949 58.332 56.287 0.160 0.000 0.926 29 K CB -0.469 32.110 32.500 0.131 0.000 0.713 29 K HN 0.525 nan 8.250 nan 0.000 0.444 30 G N 1.420 110.374 108.800 0.256 0.000 2.422 30 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 30 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 30 G C 1.413 176.532 174.900 0.365 0.000 1.146 30 G CA 0.638 45.916 45.100 0.297 0.000 0.769 30 G HN 0.294 nan 8.290 nan 0.000 0.547 31 L N 0.445 121.897 121.223 0.382 0.000 2.056 31 L HA -0.015 4.325 4.340 0.000 0.000 0.207 31 L C 2.927 180.016 176.870 0.365 0.000 1.078 31 L CA 1.890 56.894 54.840 0.273 0.000 0.749 31 L CB -0.630 41.349 42.059 -0.133 0.000 0.901 31 L HN 0.318 nan 8.230 nan 0.000 0.433 32 Q N -0.608 119.420 119.800 0.381 0.000 2.096 32 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 32 Q C 2.067 178.238 176.000 0.284 0.000 0.982 32 Q CA 2.028 58.078 55.803 0.411 0.000 0.850 32 Q CB -0.226 28.708 28.738 0.326 0.000 0.901 32 Q HN 0.637 nan 8.270 nan 0.000 0.422 33 E N 0.599 120.945 120.200 0.244 0.000 2.051 33 E HA -0.189 4.161 4.350 0.000 0.000 0.192 33 E C 1.992 178.723 176.600 0.218 0.000 0.991 33 E CA 1.047 57.575 56.400 0.214 0.000 0.799 33 E CB -0.146 29.665 29.700 0.185 0.000 0.748 33 E HN 0.349 nan 8.360 nan 0.000 0.449 34 I N 0.732 121.427 120.570 0.208 0.000 2.127 34 I HA -0.318 3.852 4.170 0.000 0.000 0.241 34 I C 2.725 178.918 176.117 0.127 0.000 1.075 34 I CA 1.330 62.727 61.300 0.161 0.000 1.334 34 I CB -0.487 37.626 38.000 0.187 0.000 1.040 34 I HN 0.259 nan 8.210 nan 0.000 0.405 35 H N 1.563 120.633 119.070 -0.001 0.000 2.319 35 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 35 H C 2.456 177.791 175.328 0.011 0.000 1.092 35 H CA 1.959 57.939 56.048 -0.114 0.000 1.302 35 H CB -0.038 29.309 29.762 -0.692 0.000 1.373 35 H HN 0.195 nan 8.280 nan 0.000 0.497 36 R N -0.446 120.145 120.500 0.151 0.000 2.096 36 R HA -0.181 4.159 4.340 0.000 0.000 0.240 36 R C 2.461 178.771 176.300 0.017 0.000 1.139 36 R CA 1.732 57.895 56.100 0.106 0.000 0.952 36 R CB -0.573 29.808 30.300 0.135 0.000 0.854 36 R HN 0.276 nan 8.270 nan 0.000 0.436 37 F N 0.436 120.345 119.950 -0.068 0.000 2.171 37 F HA -0.202 4.325 4.527 0.000 0.000 0.300 37 F C 1.839 177.510 175.800 -0.214 0.000 1.090 37 F CA 0.949 58.892 58.000 -0.096 0.000 1.293 37 F CB 0.073 39.038 39.000 -0.058 0.000 1.013 37 F HN 0.050 nan 8.300 nan 0.000 0.486 38 L N -1.687 119.437 121.223 -0.165 0.000 2.240 38 L HA -0.066 4.274 4.340 0.000 0.000 0.211 38 L C 1.057 177.379 176.870 -0.913 0.000 1.106 38 L CA 1.589 56.068 54.840 -0.602 0.000 0.793 38 L CB -0.709 40.733 42.059 -1.029 0.000 0.927 38 L HN 0.051 nan 8.230 nan 0.000 0.446 39 F N -1.857 117.902 119.950 -0.318 0.000 2.767 39 F HA 0.227 4.754 4.527 -0.000 0.000 0.323 39 F C 1.089 176.676 175.800 -0.356 0.000 1.091 39 F CA -1.010 56.712 58.000 -0.464 0.000 1.192 39 F CB -0.079 38.536 39.000 -0.641 0.000 1.056 39 F HN -0.130 nan 8.300 nan 0.000 0.571 40 E N 1.502 121.624 120.200 -0.129 0.000 2.558 40 E HA 0.120 4.470 4.350 0.000 0.000 0.255 40 E C 1.337 177.854 176.600 -0.139 0.000 0.968 40 E CA 1.364 57.688 56.400 -0.127 0.000 0.939 40 E CB 0.524 30.119 29.700 -0.174 0.000 0.921 40 E HN 0.593 nan 8.360 nan 0.000 0.477 41 G N 3.642 112.378 108.800 -0.106 0.000 2.225 41 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 41 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 41 G C 0.793 175.636 174.900 -0.094 0.000 0.988 41 G CA 0.545 45.588 45.100 -0.095 0.000 0.625 41 G HN 0.501 nan 8.290 nan 0.000 0.527 42 L N -1.769 119.374 121.223 -0.132 0.000 2.541 42 L HA 0.430 4.770 4.340 0.000 0.000 0.187 42 L C 0.848 177.642 176.870 -0.126 0.000 1.098 42 L CA -0.070 54.673 54.840 -0.161 0.000 0.846 42 L CB -0.095 41.803 42.059 -0.268 0.000 1.151 42 L HN 0.053 nan 8.230 nan 0.000 0.492 43 Y N 1.321 121.453 120.300 -0.280 0.000 2.313 43 Y HA 0.147 4.697 4.550 -0.000 0.000 0.332 43 Y C 1.150 176.724 175.900 -0.543 0.000 1.071 43 Y CA -1.458 56.249 58.100 -0.656 0.000 1.169 43 Y CB 1.046 38.676 38.460 -1.383 0.000 1.192 43 Y HN 0.073 nan 8.280 nan 0.000 0.487 44 E N 2.747 122.829 120.200 -0.198 0.000 2.171 44 E HA -0.227 4.123 4.350 0.000 0.000 0.197 44 E C 0.838 177.448 176.600 0.017 0.000 0.997 44 E CA 1.742 58.124 56.400 -0.029 0.000 0.810 44 E CB -0.406 29.351 29.700 0.095 0.000 0.738 44 E HN 0.583 nan 8.360 nan 0.000 0.467 45 F N -0.978 119.053 119.950 0.137 0.000 2.660 45 F HA 0.587 5.114 4.527 -0.000 0.000 0.297 45 F C 0.431 176.376 175.800 0.241 0.000 1.132 45 F CA -0.501 57.582 58.000 0.139 0.000 1.372 45 F CB -0.841 38.205 39.000 0.076 0.000 1.003 45 F HN -0.011 nan 8.300 nan 0.000 0.524 46 A N 1.320 124.166 122.820 0.043 0.000 2.563 46 A HA 0.370 4.690 4.320 0.000 0.000 0.256 46 A C 1.657 179.439 177.584 0.329 0.000 1.056 46 A CA 0.736 52.897 52.037 0.207 0.000 0.775 46 A CB -1.134 17.898 19.000 0.054 0.000 0.973 46 A HN 1.556 nan 8.150 nan 0.000 0.516 47 G N 1.579 110.701 108.800 0.538 0.000 2.179 47 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 47 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 47 G C 0.190 175.344 174.900 0.424 0.000 0.977 47 G CA 0.868 46.195 45.100 0.379 0.000 0.641 47 G HN 0.823 nan 8.290 nan 0.000 0.533 48 K N 0.782 121.440 120.400 0.430 0.000 2.183 48 K HA 0.600 4.920 4.320 0.000 0.000 0.274 48 K C 0.844 177.597 176.600 0.254 0.000 1.009 48 K CA -1.010 55.463 56.287 0.309 0.000 0.888 48 K CB 0.755 33.412 32.500 0.262 0.000 1.078 48 K HN 0.119 nan 8.250 nan 0.000 0.459 49 I N 4.110 124.699 120.570 0.032 0.000 2.683 49 I HA -0.050 4.120 4.170 0.000 0.000 0.286 49 I C 1.167 177.212 176.117 -0.119 0.000 1.175 49 I CA 0.204 61.400 61.300 -0.173 0.000 1.429 49 I CB -0.262 37.638 38.000 -0.167 0.000 1.371 49 I HN 0.602 nan 8.210 nan 0.000 0.569 50 R N 4.987 125.371 120.500 -0.194 0.000 2.738 50 R HA 0.143 4.483 4.340 0.000 0.000 0.268 50 R C -0.290 175.924 176.300 -0.143 0.000 1.062 50 R CA -0.308 55.682 56.100 -0.184 0.000 1.158 50 R CB 0.280 30.435 30.300 -0.241 0.000 1.046 50 R HN 0.632 nan 8.270 nan 0.000 0.493 51 D N -0.296 120.026 120.400 -0.129 0.000 2.623 51 D HA 0.206 4.846 4.640 0.000 0.000 0.252 51 D C -0.612 175.621 176.300 -0.113 0.000 1.294 51 D CA -0.436 53.500 54.000 -0.106 0.000 0.824 51 D CB 0.447 41.203 40.800 -0.074 0.000 1.070 51 D HN 0.300 nan 8.370 nan 0.000 0.487 52 K N -0.003 120.318 120.400 -0.133 0.000 2.482 52 K HA 0.415 4.735 4.320 0.000 0.000 0.257 52 K C -0.818 175.710 176.600 -0.121 0.000 0.969 52 K CA -0.687 55.526 56.287 -0.123 0.000 0.842 52 K CB 1.979 34.403 32.500 -0.128 0.000 1.359 52 K HN -0.046 nan 8.250 nan 0.000 0.441 53 N N 1.073 119.711 118.700 -0.103 0.000 2.498 53 N HA 0.497 5.237 4.740 0.000 0.000 0.287 53 N C -0.290 175.189 175.510 -0.051 0.000 1.097 53 N CA -0.545 52.455 53.050 -0.084 0.000 0.973 53 N CB 1.098 39.526 38.487 -0.097 0.000 1.153 53 N HN 0.430 nan 8.380 nan 0.000 0.472 54 I N -2.023 118.551 120.570 0.006 0.000 3.145 54 I HA 0.975 5.145 4.170 0.000 0.000 0.313 54 I C -1.200 175.034 176.117 0.195 0.000 1.122 54 I CA -1.123 60.216 61.300 0.065 0.000 0.987 54 I CB 2.272 40.296 38.000 0.041 0.000 1.236 54 I HN 0.513 nan 8.210 nan 0.000 0.453 55 A N 2.607 125.564 122.820 0.228 0.000 2.612 55 A HA 0.704 5.024 4.320 0.000 0.000 0.293 55 A C -1.698 176.028 177.584 0.235 0.000 1.075 55 A CA -0.731 51.419 52.037 0.188 0.000 0.680 55 A CB 2.113 21.121 19.000 0.013 0.000 1.279 55 A HN 0.730 nan 8.150 nan 0.000 0.411 56 K N 1.016 121.513 120.400 0.162 0.000 2.463 56 K HA 0.539 4.859 4.320 0.000 0.000 0.255 56 K C 0.714 177.341 176.600 0.045 0.000 0.942 56 K CA 0.571 56.934 56.287 0.126 0.000 0.814 56 K CB 1.206 33.806 32.500 0.166 0.000 1.122 56 K HN 2.254 nan 8.250 nan 0.000 0.425 57 G N 4.529 113.347 108.800 0.029 0.000 2.634 57 G HA2 -0.390 3.570 3.960 0.000 0.000 0.309 57 G HA3 -0.390 3.570 3.960 0.000 0.000 0.309 57 G C 0.496 175.398 174.900 0.003 0.000 1.265 57 G CA 0.606 45.712 45.100 0.010 0.000 0.998 57 G HN 0.823 nan 8.290 nan 0.000 0.551 58 N N 0.016 118.717 118.700 0.003 0.000 2.322 58 N HA 0.282 5.022 4.740 0.000 0.000 0.194 58 N C 0.015 175.506 175.510 -0.031 0.000 1.126 58 N CA -0.192 52.847 53.050 -0.018 0.000 0.845 58 N CB 0.155 38.631 38.487 -0.019 0.000 0.976 58 N HN 0.319 nan 8.380 nan 0.000 0.475 59 F N 2.208 122.041 119.950 -0.196 0.000 2.350 59 F HA 0.282 4.809 4.527 -0.000 0.000 0.365 59 F C 0.399 175.955 175.800 -0.407 0.000 1.122 59 F CA -1.029 56.787 58.000 -0.307 0.000 1.139 59 F CB 0.260 39.028 39.000 -0.387 0.000 1.220 59 F HN -0.209 nan 8.300 nan 0.000 0.499 60 R N 5.615 125.682 120.500 -0.723 0.000 2.340 60 R HA 0.284 4.624 4.340 0.000 0.000 0.300 60 R C -0.776 175.030 176.300 -0.824 0.000 1.069 60 R CA -0.358 55.411 56.100 -0.552 0.000 0.984 60 R CB 0.476 30.574 30.300 -0.337 0.000 1.003 60 R HN 0.542 nan 8.270 nan 0.000 0.459 61 F N 1.830 121.604 119.950 -0.294 0.000 2.390 61 F HA 0.250 4.777 4.527 -0.000 0.000 0.307 61 F C 1.071 176.771 175.800 -0.167 0.000 1.227 61 F CA 0.015 57.901 58.000 -0.189 0.000 1.179 61 F CB 0.363 39.311 39.000 -0.087 0.000 1.280 61 F HN 0.586 nan 8.300 nan 0.000 0.548 62 A N 1.964 124.858 122.820 0.123 0.000 2.580 62 A HA -0.056 4.264 4.320 0.000 0.000 0.244 62 A C 0.426 178.005 177.584 -0.008 0.000 1.045 62 A CA -0.338 51.737 52.037 0.065 0.000 0.761 62 A CB -0.614 18.442 19.000 0.094 0.000 0.962 62 A HN 0.689 nan 8.150 nan 0.000 0.512 63 N N 1.511 120.165 118.700 -0.078 0.000 2.357 63 N HA -0.067 4.673 4.740 0.000 0.000 0.257 63 N C 1.447 176.784 175.510 -0.289 0.000 1.250 63 N CA 0.391 53.264 53.050 -0.295 0.000 0.862 63 N CB 0.338 38.408 38.487 -0.694 0.000 1.066 63 N HN 0.779 nan 8.380 nan 0.000 0.468 64 C N 2.812 121.971 119.300 -0.235 0.000 2.432 64 C HA -0.006 4.454 4.460 0.000 0.000 0.282 64 C C 2.590 177.457 174.990 -0.204 0.000 1.388 64 C CA -0.242 58.666 59.018 -0.182 0.000 1.777 64 C CB -1.492 26.157 27.740 -0.151 0.000 1.882 64 C HN 0.777 nan 8.230 nan 0.000 0.520 65 L N 0.431 121.460 121.223 -0.325 0.000 2.129 65 L HA -0.139 4.201 4.340 0.000 0.000 0.212 65 L C 2.043 178.794 176.870 -0.198 0.000 1.087 65 L CA 2.118 56.764 54.840 -0.323 0.000 0.757 65 L CB -0.542 41.229 42.059 -0.480 0.000 0.896 65 L HN 0.471 nan 8.230 nan 0.000 0.434 66 Y N -3.264 117.006 120.300 -0.049 0.000 2.467 66 Y HA 0.190 4.740 4.550 0.000 0.000 0.250 66 Y C 1.757 177.628 175.900 -0.048 0.000 1.155 66 Y CA -0.875 57.198 58.100 -0.044 0.000 1.249 66 Y CB -0.462 37.972 38.460 -0.043 0.000 1.146 66 Y HN -0.030 nan 8.280 nan 0.000 0.524 67 L N 1.526 122.777 121.223 0.047 0.000 2.081 67 L HA -0.242 4.098 4.340 0.000 0.000 0.212 67 L C 2.211 179.078 176.870 -0.006 0.000 1.080 67 L CA 2.017 56.855 54.840 -0.004 0.000 0.754 67 L CB -1.019 40.995 42.059 -0.073 0.000 0.893 67 L HN 0.429 nan 8.230 nan 0.000 0.433 68 D N -1.409 118.992 120.400 0.001 0.000 2.218 68 D HA -0.228 4.412 4.640 0.000 0.000 0.204 68 D C 2.100 178.409 176.300 0.017 0.000 0.976 68 D CA 1.197 55.198 54.000 0.002 0.000 0.853 68 D CB -0.286 40.516 40.800 0.003 0.000 0.939 68 D HN 0.386 nan 8.370 nan 0.000 0.481 69 L N 0.024 121.269 121.223 0.038 0.000 2.202 69 L HA 0.059 4.399 4.340 0.000 0.000 0.205 69 L C 2.653 179.535 176.870 0.020 0.000 1.083 69 L CA 0.466 55.323 54.840 0.029 0.000 0.790 69 L CB -0.261 41.818 42.059 0.035 0.000 0.942 69 L HN 0.039 nan 8.230 nan 0.000 0.452 70 I N -2.779 117.808 120.570 0.029 0.000 2.852 70 I HA -0.076 4.094 4.170 0.000 0.000 0.264 70 I C 2.115 178.238 176.117 0.009 0.000 1.179 70 I CA 1.083 62.393 61.300 0.017 0.000 1.480 70 I CB -0.351 37.666 38.000 0.028 0.000 1.111 70 I HN 0.007 nan 8.210 nan 0.000 0.441 71 L N 0.883 122.102 121.223 -0.005 0.000 1.994 71 L HA -0.056 4.284 4.340 0.000 0.000 0.208 71 L C 0.026 176.903 176.870 0.011 0.000 1.071 71 L CA 1.720 56.547 54.840 -0.021 0.000 0.745 71 L CB -2.058 39.966 42.059 -0.059 0.000 0.892 71 L HN 0.219 nan 8.230 nan 0.000 0.431 72 P HA -0.179 nan 4.420 nan 0.000 0.218 72 P C 1.325 178.649 177.300 0.041 0.000 1.148 72 P CA 1.096 64.217 63.100 0.035 0.000 0.822 72 P CB -0.000 31.716 31.700 0.027 0.000 0.784 73 R N 0.086 120.604 120.500 0.031 0.000 2.092 73 R HA -0.027 4.313 4.340 0.000 0.000 0.231 73 R C 2.118 178.447 176.300 0.050 0.000 1.119 73 R CA 1.386 57.505 56.100 0.032 0.000 0.970 73 R CB -1.465 28.845 30.300 0.017 0.000 0.864 73 R HN 0.138 nan 8.270 nan 0.000 0.440 74 I N 0.231 120.834 120.570 0.056 0.000 2.202 74 I HA -0.219 3.951 4.170 0.000 0.000 0.242 74 I C 2.323 178.522 176.117 0.136 0.000 1.091 74 I CA 1.580 62.933 61.300 0.088 0.000 1.368 74 I CB -0.414 37.628 38.000 0.070 0.000 1.058 74 I HN 0.365 nan 8.210 nan 0.000 0.410 75 E N 0.932 121.213 120.200 0.135 0.000 2.147 75 E HA -0.213 4.137 4.350 0.000 0.000 0.199 75 E C 1.291 177.968 176.600 0.128 0.000 1.005 75 E CA 1.324 57.826 56.400 0.169 0.000 0.810 75 E CB 0.066 29.848 29.700 0.136 0.000 0.736 75 E HN 0.563 nan 8.360 nan 0.000 0.460 79 Q N -0.046 119.764 119.800 0.016 0.000 2.409 79 Q HA 0.368 4.708 4.340 0.000 0.000 0.345 79 Q C -0.708 175.293 176.000 0.002 0.000 0.847 79 Q CA -0.509 55.294 55.803 0.000 0.000 1.092 79 Q CB -0.264 28.460 28.738 -0.023 0.000 1.377 79 Q HN 0.369 nan 8.270 nan 0.000 0.399 80 N N 1.069 119.777 118.700 0.014 0.000 2.373 80 N HA -0.005 4.735 4.740 0.000 0.000 0.181 80 N C -0.372 175.157 175.510 0.031 0.000 1.082 80 N CA 0.592 53.654 53.050 0.019 0.000 0.885 80 N CB 0.275 38.774 38.487 0.020 0.000 0.977 80 N HN 0.537 nan 8.380 nan 0.000 0.462 81 N N -1.559 117.166 118.700 0.042 0.000 3.039 81 N HA 0.102 4.842 4.740 0.000 0.000 0.257 81 N C -0.056 175.518 175.510 0.107 0.000 1.497 81 N CA -0.884 52.215 53.050 0.081 0.000 0.861 81 N CB 0.335 38.874 38.487 0.087 0.000 1.479 81 N HN -0.207 nan 8.380 nan 0.000 0.547 82 F N 0.896 120.850 119.950 0.006 0.000 2.069 82 F HA -0.055 4.472 4.527 0.000 0.000 0.298 82 F C 1.435 177.255 175.800 0.033 0.000 1.113 82 F CA 1.956 59.962 58.000 0.011 0.000 1.214 82 F CB -0.574 38.428 39.000 0.003 0.000 0.978 82 F HN 0.646 nan 8.300 nan 0.000 0.474 83 N N -0.435 118.302 118.700 0.060 0.000 2.120 83 N HA -0.217 4.523 4.740 0.000 0.000 0.188 83 N C 1.806 177.275 175.510 -0.068 0.000 1.024 83 N CA 1.419 54.446 53.050 -0.037 0.000 0.852 83 N CB -0.245 38.296 38.487 0.090 0.000 1.003 83 N HN 0.492 nan 8.380 nan 0.000 0.424 84 Q N 0.492 120.282 119.800 -0.017 0.000 2.084 84 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 84 Q C 2.047 178.039 176.000 -0.014 0.000 0.978 84 Q CA 1.013 56.816 55.803 0.000 0.000 0.844 84 Q CB -0.053 28.696 28.738 0.018 0.000 0.898 84 Q HN 0.470 nan 8.270 nan 0.000 0.426 85 I N -0.106 120.426 120.570 -0.063 0.000 2.252 85 I HA -0.248 3.922 4.170 0.000 0.000 0.245 85 I C 2.175 178.268 176.117 -0.039 0.000 1.102 85 I CA 0.793 62.055 61.300 -0.063 0.000 1.385 85 I CB -0.154 37.784 38.000 -0.103 0.000 1.064 85 I HN 0.033 nan 8.210 nan 0.000 0.414 86 V N 0.631 120.429 119.914 -0.193 0.000 2.407 86 V HA -0.270 3.850 4.120 0.000 0.000 0.248 86 V C 2.282 178.433 176.094 0.096 0.000 1.055 86 V CA 1.840 64.092 62.300 -0.079 0.000 1.049 86 V CB -0.670 30.954 31.823 -0.332 0.000 0.662 86 V HN 0.427 nan 8.190 nan 0.000 0.455 87 E N 0.001 120.221 120.200 0.034 0.000 2.110 87 E HA -0.274 4.076 4.350 0.000 0.000 0.193 87 E C 2.261 178.932 176.600 0.119 0.000 0.988 87 E CA 1.480 57.921 56.400 0.069 0.000 0.804 87 E CB -0.166 29.561 29.700 0.044 0.000 0.745 87 E HN 0.534 nan 8.360 nan 0.000 0.458 88 K N -0.011 120.480 120.400 0.152 0.000 2.097 88 K HA -0.200 4.120 4.320 0.000 0.000 0.205 88 K C 2.127 178.942 176.600 0.357 0.000 1.050 88 K CA 1.078 57.502 56.287 0.229 0.000 0.938 88 K CB -0.147 32.487 32.500 0.223 0.000 0.718 88 K HN 0.128 nan 8.250 nan 0.000 0.442 89 Y N 0.837 121.298 120.300 0.268 0.000 2.200 89 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 89 Y C 1.728 177.763 175.900 0.226 0.000 1.137 89 Y CA 1.260 59.569 58.100 0.347 0.000 1.163 89 Y CB -0.386 38.251 38.460 0.295 0.000 0.988 89 Y HN -0.165 nan 8.280 nan 0.000 0.518 90 V N 0.739 120.665 119.914 0.020 0.000 2.343 90 V HA -0.219 3.901 4.120 0.000 0.000 0.247 90 V C 1.384 177.451 176.094 -0.045 0.000 1.051 90 V CA 1.572 63.816 62.300 -0.093 0.000 1.036 90 V CB -0.615 31.217 31.823 0.015 0.000 0.654 90 V HN 0.289 nan 8.190 nan 0.000 0.451 94 I N 1.408 122.094 120.570 0.193 0.000 2.286 94 I HA -0.132 4.038 4.170 0.000 0.000 0.248 94 I C 2.308 178.629 176.117 0.341 0.000 1.115 94 I CA 1.488 63.002 61.300 0.356 0.000 1.392 94 I CB -0.238 37.905 38.000 0.238 0.000 1.065 94 I HN 0.387 nan 8.210 nan 0.000 0.418 95 A N -0.677 122.233 122.820 0.151 0.000 1.902 95 A HA -0.275 4.045 4.320 0.000 0.000 0.217 95 A C 1.099 178.722 177.584 0.065 0.000 1.181 95 A CA 1.303 53.381 52.037 0.069 0.000 0.623 95 A CB -0.710 18.263 19.000 -0.044 0.000 0.818 95 A HN 0.619 nan 8.150 nan 0.000 0.443 96 H N -1.061 117.913 119.070 -0.161 0.000 2.506 96 H HA -0.097 4.459 4.556 -0.000 0.000 0.323 96 H C -1.837 173.298 175.328 -0.322 0.000 1.076 96 H CA 0.778 56.636 56.048 -0.316 0.000 1.108 96 H CB -0.626 28.737 29.762 -0.665 0.000 1.569 96 H HN 0.414 nan 8.280 nan 0.000 0.399 97 P HA -0.071 nan 4.420 nan 0.000 0.233 97 P C 0.027 176.886 177.300 -0.734 0.000 1.167 97 P CA 0.918 63.671 63.100 -0.578 0.000 0.770 97 P CB 0.275 31.508 31.700 -0.779 0.000 0.837 98 F N -1.187 118.574 119.950 -0.315 0.000 2.457 98 F HA 0.275 4.802 4.527 -0.000 0.000 0.330 98 F C 1.785 177.360 175.800 -0.375 0.000 1.069 98 F CA -0.988 56.795 58.000 -0.361 0.000 1.009 98 F CB 0.027 38.721 39.000 -0.510 0.000 1.276 98 F HN -0.364 nan 8.300 nan 0.000 0.492 99 L N 0.234 121.251 121.223 -0.344 0.000 2.240 99 L HA 0.120 4.460 4.340 0.000 0.000 0.211 99 L C 0.093 176.715 176.870 -0.414 0.000 1.106 99 L CA 1.711 56.192 54.840 -0.597 0.000 0.793 99 L CB -0.356 40.914 42.059 -1.314 0.000 0.927 99 L HN 0.693 nan 8.230 nan 0.000 0.446 100 E N -2.959 117.104 120.200 -0.228 0.000 2.407 100 E HA 0.492 4.842 4.350 0.000 0.000 0.279 100 E C 0.142 176.738 176.600 -0.007 0.000 1.012 100 E CA 0.003 56.306 56.400 -0.161 0.000 0.800 100 E CB 1.338 30.822 29.700 -0.360 0.000 1.276 100 E HN 0.011 nan 8.360 nan 0.000 0.452 101 G N 2.427 111.209 108.800 -0.031 0.000 2.143 101 G HA2 -0.302 3.658 3.960 0.000 0.000 0.249 101 G HA3 -0.302 3.658 3.960 0.000 0.000 0.249 101 G C 0.728 175.743 174.900 0.192 0.000 0.981 101 G CA 0.496 45.636 45.100 0.068 0.000 0.665 101 G HN 0.491 nan 8.290 nan 0.000 0.528 102 N N 0.723 119.422 118.700 -0.001 0.000 2.061 102 N HA -0.165 4.575 4.740 0.000 0.000 0.193 102 N C 2.410 177.891 175.510 -0.048 0.000 1.030 102 N CA 1.972 54.951 53.050 -0.118 0.000 0.856 102 N CB -0.564 37.415 38.487 -0.848 0.000 1.023 102 N HN 0.592 nan 8.380 nan 0.000 0.424 103 G N 2.351 111.125 108.800 -0.043 0.000 2.421 103 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 103 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 103 G C 1.627 176.571 174.900 0.074 0.000 1.171 103 G CA 0.749 45.895 45.100 0.076 0.000 0.775 103 G HN 0.419 nan 8.290 nan 0.000 0.543 104 R N 0.402 120.911 120.500 0.016 0.000 2.115 104 R HA 0.326 4.666 4.340 0.000 0.000 0.226 104 R C 2.598 178.922 176.300 0.039 0.000 1.100 104 R CA 1.219 57.281 56.100 -0.064 0.000 0.980 104 R CB -0.558 29.557 30.300 -0.308 0.000 0.875 104 R HN 0.227 nan 8.270 nan 0.000 0.445 105 A N 1.515 124.420 122.820 0.142 0.000 1.898 105 A HA -0.074 4.246 4.320 0.000 0.000 0.216 105 A C 2.135 179.863 177.584 0.239 0.000 1.181 105 A CA 1.786 53.934 52.037 0.186 0.000 0.620 105 A CB -0.782 18.375 19.000 0.261 0.000 0.819 105 A HN 0.404 nan 8.150 nan 0.000 0.442 106 T N -0.394 114.308 114.554 0.246 0.000 2.904 106 T HA -0.065 4.285 4.350 0.000 0.000 0.267 106 T C 1.994 177.002 174.700 0.513 0.000 1.059 106 T CA 1.175 63.494 62.100 0.365 0.000 1.137 106 T CB -0.189 68.839 68.868 0.266 0.000 0.879 106 T HN 0.482 nan 8.240 nan 0.000 0.467 107 R N 0.572 121.256 120.500 0.307 0.000 2.081 107 R HA 0.037 4.377 4.340 0.000 0.000 0.235 107 R C 2.376 178.805 176.300 0.215 0.000 1.131 107 R CA 1.192 57.370 56.100 0.131 0.000 0.960 107 R CB -0.548 29.501 30.300 -0.419 0.000 0.856 107 R HN 0.382 nan 8.270 nan 0.000 0.436 108 I N -0.642 120.035 120.570 0.177 0.000 2.208 108 I HA -0.298 3.872 4.170 0.000 0.000 0.245 108 I C 2.312 178.584 176.117 0.259 0.000 1.097 108 I CA 1.303 62.718 61.300 0.193 0.000 1.363 108 I CB -0.325 37.755 38.000 0.133 0.000 1.051 108 I HN 0.309 nan 8.210 nan 0.000 0.413 109 W N 1.492 122.871 121.300 0.132 0.000 2.338 109 W HA -0.281 4.379 4.660 0.000 0.000 0.304 109 W C 2.346 178.945 176.519 0.133 0.000 1.212 109 W CA 1.760 59.190 57.345 0.142 0.000 1.264 109 W CB -0.350 29.224 29.460 0.191 0.000 1.142 109 W HN 0.122 nan 8.180 nan 0.000 0.512 110 L N 1.014 122.435 121.223 0.330 0.000 2.017 110 L HA -0.200 4.140 4.340 0.000 0.000 0.208 110 L C 1.959 178.834 176.870 0.008 0.000 1.073 110 L CA 2.556 57.447 54.840 0.086 0.000 0.745 110 L CB -1.250 40.792 42.059 -0.029 0.000 0.894 110 L HN -0.131 nan 8.230 nan 0.000 0.432 111 D N -0.344 120.129 120.400 0.122 0.000 2.149 111 D HA -0.189 4.451 4.640 0.000 0.000 0.198 111 D C 2.318 178.622 176.300 0.007 0.000 0.990 111 D CA 1.679 55.734 54.000 0.092 0.000 0.839 111 D CB -0.140 40.771 40.800 0.185 0.000 0.948 111 D HN 0.401 nan 8.370 nan 0.000 0.460 112 L N 0.025 121.236 121.223 -0.020 0.000 2.093 112 L HA -0.149 4.191 4.340 0.000 0.000 0.208 112 L C 2.324 179.115 176.870 -0.131 0.000 1.085 112 L CA 0.249 55.049 54.840 -0.068 0.000 0.755 112 L CB -0.179 41.840 42.059 -0.066 0.000 0.904 112 L HN 0.080 nan 8.230 nan 0.000 0.435 113 L N -0.184 120.904 121.223 -0.225 0.000 2.017 113 L HA -0.189 4.152 4.340 0.000 0.000 0.208 113 L C 2.319 179.109 176.870 -0.133 0.000 1.073 113 L CA 1.798 56.484 54.840 -0.255 0.000 0.745 113 L CB -0.629 41.173 42.059 -0.427 0.000 0.894 113 L HN 0.130 nan 8.230 nan 0.000 0.432 114 L N -0.748 120.421 121.223 -0.091 0.000 2.083 114 L HA -0.241 4.099 4.340 0.000 0.000 0.209 114 L C 2.582 179.437 176.870 -0.025 0.000 1.083 114 L CA 1.428 56.248 54.840 -0.032 0.000 0.752 114 L CB -0.615 41.442 42.059 -0.003 0.000 0.899 114 L HN 0.296 nan 8.230 nan 0.000 0.433 115 K N 0.802 121.181 120.400 -0.035 0.000 2.026 115 K HA -0.254 4.066 4.320 0.000 0.000 0.208 115 K C 2.276 178.857 176.600 -0.032 0.000 1.048 115 K CA 1.608 57.878 56.287 -0.029 0.000 0.929 115 K CB -0.014 32.470 32.500 -0.027 0.000 0.713 115 K HN 0.126 nan 8.250 nan 0.000 0.439 116 K N 0.143 120.515 120.400 -0.047 0.000 2.025 116 K HA -0.140 4.180 4.320 0.000 0.000 0.207 116 K C 1.644 178.225 176.600 -0.032 0.000 1.049 116 K CA 1.516 57.777 56.287 -0.043 0.000 0.933 116 K CB 0.160 32.624 32.500 -0.060 0.000 0.714 116 K HN 0.149 nan 8.250 nan 0.000 0.438 117 E N -0.036 120.144 120.200 -0.033 0.000 2.251 117 E HA 0.022 4.372 4.350 0.000 0.000 0.194 117 E C 1.813 178.412 176.600 -0.002 0.000 0.964 117 E CA 0.515 56.904 56.400 -0.018 0.000 0.868 117 E CB 0.468 30.155 29.700 -0.022 0.000 0.828 117 E HN 0.341 nan 8.360 nan 0.000 0.481 118 L N 0.245 121.470 121.223 0.003 0.000 2.701 118 L HA 0.171 4.511 4.340 0.000 0.000 0.238 118 L C 0.056 176.928 176.870 0.002 0.000 1.106 118 L CA -0.046 54.804 54.840 0.017 0.000 0.898 118 L CB 0.319 42.407 42.059 0.049 0.000 1.188 118 L HN -0.117 nan 8.230 nan 0.000 0.508 119 K N 0.848 121.244 120.400 -0.007 0.000 3.071 119 K HA -0.140 4.180 4.320 0.000 0.000 0.265 119 K C -0.480 176.112 176.600 -0.015 0.000 1.060 119 K CA 0.822 57.102 56.287 -0.013 0.000 0.767 119 K CB -1.542 30.950 32.500 -0.013 0.000 1.241 119 K HN 0.296 nan 8.250 nan 0.000 0.486 120 K N 0.149 120.543 120.400 -0.011 0.000 2.444 120 K HA 0.688 5.008 4.320 0.000 0.000 0.252 120 K C 0.654 177.242 176.600 -0.020 0.000 0.993 120 K CA -0.842 55.435 56.287 -0.017 0.000 0.847 120 K CB 2.020 34.514 32.500 -0.010 0.000 1.340 120 K HN 0.216 nan 8.250 nan 0.000 0.446 121 I N -3.075 117.472 120.570 -0.039 0.000 3.174 121 I HA 0.536 4.706 4.170 0.000 0.000 0.313 121 I C -0.591 175.443 176.117 -0.138 0.000 1.155 121 I CA -1.412 59.853 61.300 -0.058 0.000 0.977 121 I CB 1.930 39.912 38.000 -0.031 0.000 1.248 121 I HN 0.043 nan 8.210 nan 0.000 0.453 122 V N 3.318 123.061 119.914 -0.285 0.000 2.432 122 V HA 0.274 4.394 4.120 0.000 0.000 0.275 122 V C 0.330 176.065 176.094 -0.597 0.000 1.043 122 V CA -0.471 61.480 62.300 -0.583 0.000 0.925 122 V CB 1.236 32.281 31.823 -1.296 0.000 0.985 122 V HN 0.465 nan 8.190 nan 0.000 0.466 123 L N 5.216 126.228 121.223 -0.351 0.000 2.384 123 L HA 0.139 4.479 4.340 0.000 0.000 0.258 123 L C 0.846 177.592 176.870 -0.206 0.000 1.266 123 L CA 0.042 54.762 54.840 -0.200 0.000 1.162 123 L CB -0.326 41.689 42.059 -0.072 0.000 1.375 123 L HN 0.794 nan 8.230 nan 0.000 0.420 124 W N 0.755 122.041 121.300 -0.023 0.000 2.331 124 W HA -0.260 4.400 4.660 0.000 0.000 0.291 124 W C 2.231 178.713 176.519 -0.062 0.000 1.214 124 W CA 0.998 58.324 57.345 -0.032 0.000 1.228 124 W CB -0.243 29.163 29.460 -0.089 0.000 1.135 124 W HN 0.628 nan 8.180 nan 0.000 0.537 125 D N 0.184 120.650 120.400 0.110 0.000 2.348 125 D HA -0.118 4.522 4.640 0.000 0.000 0.216 125 D C 1.482 177.777 176.300 -0.008 0.000 0.970 125 D CA 0.772 54.790 54.000 0.029 0.000 0.889 125 D CB -0.589 40.211 40.800 -0.001 0.000 0.912 125 D HN 0.287 nan 8.370 nan 0.000 0.524 126 R N 0.088 120.544 120.500 -0.073 0.000 2.334 126 R HA 0.323 4.663 4.340 0.000 0.000 0.216 126 R C 0.342 176.430 176.300 -0.355 0.000 0.905 126 R CA -0.110 55.883 56.100 -0.178 0.000 1.064 126 R CB 0.830 31.037 30.300 -0.155 0.000 1.046 126 R HN 0.228 nan 8.270 nan 0.000 0.508 127 I N 1.922 122.410 120.570 -0.137 0.000 2.328 127 I HA 0.065 4.235 4.170 0.000 0.000 0.287 127 I C -0.200 176.071 176.117 0.257 0.000 1.012 127 I CA -0.913 60.393 61.300 0.010 0.000 1.195 127 I CB 1.332 39.423 38.000 0.151 0.000 1.350 127 I HN -0.058 nan 8.210 nan 0.000 0.464 128 D N 5.772 126.290 120.400 0.195 0.000 2.488 128 D HA -0.087 4.553 4.640 0.000 0.000 0.238 128 D C 1.292 177.770 176.300 0.297 0.000 1.138 128 D CA 0.336 54.484 54.000 0.247 0.000 0.873 128 D CB 1.121 42.023 40.800 0.170 0.000 1.183 128 D HN 0.538 nan 8.370 nan 0.000 0.458 129 K N 3.257 123.887 120.400 0.383 0.000 2.002 129 K HA -0.225 4.095 4.320 0.000 0.000 0.209 129 K C 1.869 178.534 176.600 0.109 0.000 1.048 129 K CA 1.305 57.766 56.287 0.289 0.000 0.930 129 K CB -0.330 32.399 32.500 0.382 0.000 0.714 129 K HN 0.547 nan 8.250 nan 0.000 0.438 130 A N 1.096 123.987 122.820 0.118 0.000 1.917 130 A HA -0.163 4.157 4.320 0.000 0.000 0.219 130 A C 2.353 179.967 177.584 0.051 0.000 1.182 130 A CA 2.174 54.251 52.037 0.066 0.000 0.633 130 A CB -0.897 18.146 19.000 0.071 0.000 0.819 130 A HN 0.564 nan 8.150 nan 0.000 0.448 131 A N -1.819 121.054 122.820 0.088 0.000 1.930 131 A HA -0.018 4.302 4.320 0.000 0.000 0.217 131 A C 2.120 179.749 177.584 0.075 0.000 1.175 131 A CA 1.561 53.649 52.037 0.085 0.000 0.627 131 A CB -0.705 18.367 19.000 0.121 0.000 0.815 131 A HN 0.747 nan 8.150 nan 0.000 0.443 132 Y N 0.598 120.865 120.300 -0.056 0.000 2.133 132 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 132 Y C 1.918 177.751 175.900 -0.112 0.000 1.134 132 Y CA 1.797 59.826 58.100 -0.119 0.000 1.133 132 Y CB -0.366 37.823 38.460 -0.452 0.000 0.987 132 Y HN 0.194 nan 8.280 nan 0.000 0.502 133 L N -0.565 120.520 121.223 -0.230 0.000 2.046 133 L HA -0.217 4.123 4.340 0.000 0.000 0.208 133 L C 2.833 179.572 176.870 -0.218 0.000 1.077 133 L CA 1.724 56.408 54.840 -0.261 0.000 0.747 133 L CB -0.886 41.121 42.059 -0.087 0.000 0.896 133 L HN 0.332 nan 8.230 nan 0.000 0.432 134 S N -0.044 115.577 115.700 -0.131 0.000 2.383 134 S HA -0.019 4.451 4.470 0.000 0.000 0.227 134 S C 1.327 175.860 174.600 -0.113 0.000 1.026 134 S CA 0.535 58.677 58.200 -0.096 0.000 0.981 134 S CB -0.132 63.041 63.200 -0.044 0.000 0.818 134 S HN 0.334 nan 8.310 nan 0.000 0.472 138 R N 1.285 121.694 120.500 -0.152 0.000 2.200 138 R HA 0.037 4.377 4.340 0.000 0.000 0.208 138 R C 2.199 178.438 176.300 -0.102 0.000 1.033 138 R CA 1.775 57.808 56.100 -0.113 0.000 1.000 138 R CB -0.020 30.239 30.300 -0.069 0.000 0.906 138 R HN 0.129 nan 8.270 nan 0.000 0.462 139 S N 0.289 115.925 115.700 -0.107 0.000 2.387 139 S HA -0.038 4.432 4.470 0.000 0.000 0.230 139 S C -0.873 173.690 174.600 -0.062 0.000 1.035 139 S CA 0.887 59.047 58.200 -0.066 0.000 1.014 139 S CB -1.163 62.005 63.200 -0.053 0.000 0.836 139 S HN 0.249 nan 8.310 nan 0.000 0.466 140 P HA 0.054 nan 4.420 nan 0.000 0.220 140 P C 1.440 178.729 177.300 -0.019 0.000 1.148 140 P CA 0.668 63.737 63.100 -0.052 0.000 0.803 140 P CB -0.026 31.615 31.700 -0.099 0.000 0.782 141 V N -1.965 117.926 119.914 -0.038 0.000 2.672 141 V HA 0.146 4.266 4.120 0.000 0.000 0.242 141 V C 0.718 176.805 176.094 -0.011 0.000 1.059 141 V CA 0.849 63.138 62.300 -0.019 0.000 1.081 141 V CB -0.280 31.526 31.823 -0.029 0.000 0.752 141 V HN 0.114 nan 8.190 nan 0.000 0.472 142 N N 0.681 119.371 118.700 -0.016 0.000 2.549 142 N HA 0.136 4.876 4.740 0.000 0.000 0.290 142 N C -0.659 174.853 175.510 0.004 0.000 1.122 142 N CA -0.156 52.893 53.050 -0.002 0.000 0.885 142 N CB 1.884 40.370 38.487 -0.002 0.000 1.455 142 N HN 0.295 nan 8.380 nan 0.000 0.521 143 D N 2.940 123.352 120.400 0.020 0.000 2.339 143 D HA 0.007 4.647 4.640 0.000 0.000 0.217 143 D C 1.560 177.894 176.300 0.056 0.000 1.050 143 D CA -0.079 53.942 54.000 0.035 0.000 0.856 143 D CB 0.281 41.105 40.800 0.041 0.000 0.922 143 D HN 0.379 nan 8.370 nan 0.000 0.518 144 L N 0.606 121.859 121.223 0.050 0.000 2.046 144 L HA -0.099 4.241 4.340 0.000 0.000 0.208 144 L C 2.435 179.350 176.870 0.076 0.000 1.077 144 L CA 1.600 56.478 54.840 0.064 0.000 0.747 144 L CB -0.335 41.752 42.059 0.047 0.000 0.896 144 L HN 0.024 nan 8.230 nan 0.000 0.432 145 E N -0.714 119.520 120.200 0.057 0.000 2.038 145 E HA -0.285 4.065 4.350 0.000 0.000 0.195 145 E C 2.164 178.822 176.600 0.096 0.000 1.000 145 E CA 1.590 58.027 56.400 0.061 0.000 0.803 145 E CB -0.157 29.562 29.700 0.032 0.000 0.750 145 E HN 0.389 nan 8.360 nan 0.000 0.448 146 I N 1.288 121.918 120.570 0.099 0.000 2.315 146 I HA -0.228 3.942 4.170 0.000 0.000 0.248 146 I C 1.817 178.059 176.117 0.208 0.000 1.117 146 I CA 1.505 62.898 61.300 0.155 0.000 1.404 146 I CB -0.067 38.027 38.000 0.158 0.000 1.071 146 I HN -0.018 nan 8.210 nan 0.000 0.419 147 K N -0.497 120.017 120.400 0.189 0.000 2.009 147 K HA -0.168 4.152 4.320 0.000 0.000 0.210 147 K C 1.968 178.771 176.600 0.338 0.000 1.049 147 K CA 2.243 58.703 56.287 0.288 0.000 0.929 147 K CB -0.515 32.134 32.500 0.248 0.000 0.714 147 K HN 0.344 nan 8.250 nan 0.000 0.440 148 T N 1.631 116.303 114.554 0.198 0.000 2.788 148 T HA -0.125 4.225 4.350 0.000 0.000 0.268 148 T C 1.711 176.485 174.700 0.124 0.000 1.044 148 T CA 0.992 63.166 62.100 0.125 0.000 1.139 148 T CB -0.149 68.769 68.868 0.082 0.000 0.867 148 T HN 0.073 nan 8.240 nan 0.000 0.454 149 L N 0.692 122.020 121.223 0.174 0.000 2.072 149 L HA 0.152 4.492 4.340 0.000 0.000 0.205 149 L C 2.092 179.120 176.870 0.264 0.000 1.079 149 L CA 1.467 56.437 54.840 0.216 0.000 0.752 149 L CB -0.546 41.651 42.059 0.230 0.000 0.906 149 L HN 0.224 nan 8.230 nan 0.000 0.436 150 L N -0.614 120.774 121.223 0.275 0.000 2.056 150 L HA -0.197 4.143 4.340 0.000 0.000 0.207 150 L C 2.569 179.545 176.870 0.176 0.000 1.078 150 L CA 1.482 56.471 54.840 0.250 0.000 0.749 150 L CB -0.605 41.642 42.059 0.313 0.000 0.901 150 L HN 0.251 nan 8.230 nan 0.000 0.433 151 K N 0.855 121.329 120.400 0.124 0.000 2.103 151 K HA -0.206 4.114 4.320 0.000 0.000 0.207 151 K C 2.031 178.476 176.600 -0.258 0.000 1.048 151 K CA 1.396 57.470 56.287 -0.355 0.000 0.930 151 K CB 0.036 32.220 32.500 -0.525 0.000 0.716 151 K HN 0.062 nan 8.250 nan 0.000 0.444 152 K N -0.797 119.484 120.400 -0.198 0.000 2.442 152 K HA -0.111 4.209 4.320 0.000 0.000 0.198 152 K C 0.036 176.304 176.600 -0.554 0.000 1.044 152 K CA 1.069 57.126 56.287 -0.384 0.000 0.948 152 K CB 0.005 32.212 32.500 -0.488 0.000 0.762 152 K HN 0.366 nan 8.250 nan 0.000 0.472 153 H N -1.017 117.999 119.070 -0.089 0.000 2.907 153 H HA 0.149 4.705 4.556 0.000 0.000 0.233 153 H C -1.271 173.974 175.328 -0.140 0.000 1.285 153 H CA -0.688 55.300 56.048 -0.099 0.000 0.981 153 H CB 0.509 30.218 29.762 -0.089 0.000 2.255 153 H HN -0.123 nan 8.280 nan 0.000 0.601 154 L N 0.809 121.994 121.223 -0.065 0.000 2.399 154 L HA 0.489 4.829 4.340 0.000 0.000 0.266 154 L C 0.588 177.419 176.870 -0.065 0.000 1.114 154 L CA 0.079 54.871 54.840 -0.080 0.000 0.804 154 L CB 1.599 43.596 42.059 -0.104 0.000 1.146 154 L HN 0.222 nan 8.230 nan 0.000 0.451 155 S N -0.418 115.246 115.700 -0.061 0.000 2.549 155 S HA 0.461 4.931 4.470 0.000 0.000 0.280 155 S C 0.406 174.982 174.600 -0.040 0.000 1.109 155 S CA -0.410 57.763 58.200 -0.046 0.000 0.905 155 S CB 1.558 64.734 63.200 -0.040 0.000 1.081 155 S HN 0.522 nan 8.310 nan 0.000 0.477 156 S N 2.313 117.992 115.700 -0.034 0.000 2.548 156 S HA 0.135 4.605 4.470 0.000 0.000 0.215 156 S C 0.653 175.239 174.600 -0.024 0.000 0.976 156 S CA -0.071 58.112 58.200 -0.028 0.000 0.908 156 S CB -0.355 62.829 63.200 -0.027 0.000 0.781 156 S HN 0.673 nan 8.310 nan 0.000 0.519 157 N N 2.098 120.784 118.700 -0.024 0.000 3.178 157 N HA 0.150 4.890 4.740 0.000 0.000 0.300 157 N C 0.636 176.134 175.510 -0.019 0.000 1.242 157 N CA 0.203 53.241 53.050 -0.020 0.000 1.192 157 N CB -0.072 38.403 38.487 -0.019 0.000 1.463 157 N HN -0.047 nan 8.380 nan 0.000 0.539 158 T N -0.014 114.528 114.554 -0.019 0.000 3.067 158 T HA 0.126 4.476 4.350 0.000 0.000 0.261 158 T C 0.916 175.606 174.700 -0.017 0.000 1.110 158 T CA 0.706 62.796 62.100 -0.018 0.000 1.113 158 T CB 0.121 68.977 68.868 -0.019 0.000 0.917 158 T HN 0.403 nan 8.240 nan 0.000 0.499 159 N N 0.776 119.465 118.700 -0.019 0.000 2.181 159 N HA 0.082 4.822 4.740 0.000 0.000 0.207 159 N C -0.324 175.172 175.510 -0.023 0.000 1.182 159 N CA 0.007 53.044 53.050 -0.022 0.000 0.893 159 N CB 0.388 38.861 38.487 -0.023 0.000 1.032 159 N HN 0.303 nan 8.380 nan 0.000 0.513 160 D N 2.296 122.684 120.400 -0.019 0.000 2.349 160 D HA 0.077 4.717 4.640 0.000 0.000 0.266 160 D C -1.442 174.846 176.300 -0.020 0.000 1.293 160 D CA -1.492 52.496 54.000 -0.019 0.000 0.926 160 D CB 1.396 42.186 40.800 -0.016 0.000 1.090 160 D HN 0.019 nan 8.370 nan 0.000 0.502 161 P HA -0.171 nan 4.420 nan 0.000 0.215 161 P C 1.583 178.867 177.300 -0.026 0.000 1.157 161 P CA 0.947 64.029 63.100 -0.030 0.000 0.874 161 P CB -0.050 31.630 31.700 -0.033 0.000 0.790 162 L N -2.514 118.695 121.223 -0.023 0.000 2.093 162 L HA -0.054 4.286 4.340 0.000 0.000 0.208 162 L C 1.992 178.853 176.870 -0.016 0.000 1.085 162 L CA 2.065 56.892 54.840 -0.022 0.000 0.755 162 L CB -1.842 40.204 42.059 -0.022 0.000 0.904 162 L HN -0.130 nan 8.230 nan 0.000 0.435 163 T N 1.016 115.563 114.554 -0.011 0.000 2.684 163 T HA -0.171 4.179 4.350 0.000 0.000 0.267 163 T C 1.949 176.655 174.700 0.011 0.000 1.036 163 T CA 2.285 64.383 62.100 -0.004 0.000 1.148 163 T CB -0.472 68.392 68.868 -0.007 0.000 0.863 163 T HN 0.343 nan 8.240 nan 0.000 0.436 164 L N -0.078 121.150 121.223 0.008 0.000 2.046 164 L HA -0.063 4.277 4.340 0.000 0.000 0.208 164 L C 2.433 179.313 176.870 0.017 0.000 1.077 164 L CA 1.206 56.061 54.840 0.025 0.000 0.747 164 L CB -0.488 41.573 42.059 0.004 0.000 0.896 164 L HN 0.257 nan 8.230 nan 0.000 0.432 165 I N -0.503 120.060 120.570 -0.012 0.000 2.353 165 I HA -0.261 3.909 4.170 0.000 0.000 0.248 165 I C 2.482 178.580 176.117 -0.031 0.000 1.119 165 I CA 1.220 62.499 61.300 -0.034 0.000 1.417 165 I CB -0.110 37.862 38.000 -0.047 0.000 1.078 165 I HN 0.133 nan 8.210 nan 0.000 0.421 166 K N 0.455 120.845 120.400 -0.017 0.000 2.063 166 K HA -0.147 4.173 4.320 0.000 0.000 0.208 166 K C 2.129 178.735 176.600 0.010 0.000 1.048 166 K CA 1.514 57.792 56.287 -0.016 0.000 0.928 166 K CB -0.525 31.968 32.500 -0.012 0.000 0.713 166 K HN 0.448 nan 8.250 nan 0.000 0.442 167 G N 0.988 109.830 108.800 0.070 0.000 2.418 167 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 167 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 167 G C 1.480 176.426 174.900 0.076 0.000 1.158 167 G CA 0.658 45.875 45.100 0.194 0.000 0.771 167 G HN 0.152 nan 8.290 nan 0.000 0.545 168 I N 0.802 121.385 120.570 0.022 0.000 2.353 168 I HA -0.119 4.051 4.170 0.000 0.000 0.248 168 I C 2.952 179.047 176.117 -0.036 0.000 1.119 168 I CA 1.194 62.480 61.300 -0.023 0.000 1.417 168 I CB -0.268 37.712 38.000 -0.034 0.000 1.078 168 I HN 0.077 nan 8.210 nan 0.000 0.421 169 T N -0.159 114.348 114.554 -0.077 0.000 2.684 169 T HA -0.299 4.051 4.350 0.000 0.000 0.267 169 T C 1.822 176.495 174.700 -0.045 0.000 1.036 169 T CA 1.742 63.794 62.100 -0.080 0.000 1.148 169 T CB -0.266 68.551 68.868 -0.086 0.000 0.863 169 T HN 0.287 nan 8.240 nan 0.000 0.436 170 Q N 0.984 120.718 119.800 -0.110 0.000 2.119 170 Q HA -0.051 4.290 4.340 0.000 0.000 0.201 170 Q C 2.437 178.095 176.000 -0.570 0.000 0.972 170 Q CA 1.784 57.447 55.803 -0.234 0.000 0.847 170 Q CB -0.634 27.982 28.738 -0.202 0.000 0.903 170 Q HN 0.429 nan 8.270 nan 0.000 0.433 171 S N -1.298 114.103 115.700 -0.499 0.000 2.383 171 S HA -0.172 4.298 4.470 0.000 0.000 0.229 171 S C 1.558 176.027 174.600 -0.219 0.000 1.030 171 S CA 1.206 59.062 58.200 -0.573 0.000 1.002 171 S CB -0.377 62.553 63.200 -0.450 0.000 0.829 171 S HN 0.608 nan 8.310 nan 0.000 0.467 172 Y N -0.087 120.098 120.300 -0.192 0.000 2.337 172 Y HA 0.059 4.609 4.550 -0.000 0.000 0.293 172 Y C 2.138 178.044 175.900 0.009 0.000 1.123 172 Y CA 0.864 58.932 58.100 -0.053 0.000 1.201 172 Y CB -0.901 37.541 38.460 -0.031 0.000 1.011 172 Y HN 0.484 nan 8.280 nan 0.000 0.545 173 Y N -0.723 119.585 120.300 0.013 0.000 2.256 173 Y HA -0.340 4.210 4.550 -0.000 0.000 0.288 173 Y C 1.748 177.715 175.900 0.111 0.000 1.155 173 Y CA 1.385 59.497 58.100 0.021 0.000 1.203 173 Y CB -0.793 37.645 38.460 -0.037 0.000 0.980 173 Y HN 0.103 nan 8.280 nan 0.000 0.530 174 Y N 0.758 121.031 120.300 -0.044 0.000 2.333 174 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 174 Y C 2.132 177.976 175.900 -0.093 0.000 1.144 174 Y CA 1.260 59.303 58.100 -0.096 0.000 1.228 174 Y CB -0.606 37.841 38.460 -0.022 0.000 0.985 174 Y HN 0.245 nan 8.280 nan 0.000 0.542 175 E N -1.313 118.933 120.200 0.077 0.000 2.478 175 E HA 0.140 4.490 4.350 0.000 0.000 0.194 175 E C 1.815 178.420 176.600 0.007 0.000 1.045 175 E CA 0.797 57.219 56.400 0.037 0.000 0.868 175 E CB 0.070 29.769 29.700 -0.001 0.000 0.885 175 E HN 0.500 nan 8.360 nan 0.000 0.505 176 G N 1.206 109.977 108.800 -0.047 0.000 2.192 176 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 176 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 176 G C -0.087 174.828 174.900 0.024 0.000 0.999 176 G CA -0.027 45.044 45.100 -0.047 0.000 0.659 176 G HN 0.216 nan 8.290 nan 0.000 0.503 177 L N 2.736 124.010 121.223 0.085 0.000 2.295 177 L HA 0.722 5.062 4.340 0.000 0.000 0.288 177 L C 0.893 177.901 176.870 0.230 0.000 1.079 177 L CA 0.475 55.405 54.840 0.150 0.000 0.830 177 L CB 0.418 42.595 42.059 0.196 0.000 1.200 177 L HN 0.351 nan 8.230 nan 0.000 0.438 178 G N 0.000 108.923 108.800 0.205 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.251 45.100 0.251 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925