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 1mlm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTIL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.000 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 V N 2.492 122.399 119.914 -0.011 0.000 2.569 1 V HA 0.506 4.626 4.120 -0.001 0.000 0.301 1 V C -0.707 175.367 176.094 -0.033 0.000 1.044 1 V CA -0.570 61.735 62.300 0.009 0.000 0.874 1 V CB 2.060 33.896 31.823 0.022 0.000 1.002 1 V HN 0.745 nan 8.190 nan 0.000 0.424 2 L N 3.783 124.963 121.223 -0.072 0.000 2.418 2 L HA 0.531 4.871 4.340 -0.001 0.000 0.265 2 L C 0.962 177.766 176.870 -0.109 0.000 1.143 2 L CA 0.770 55.439 54.840 -0.285 0.000 0.809 2 L CB 1.644 43.122 42.059 -0.968 0.000 1.124 2 L HN 0.896 nan 8.230 nan 0.000 0.456 3 S N 0.261 115.891 115.700 -0.116 0.000 2.669 3 S HA 0.211 4.681 4.470 -0.001 0.000 0.270 3 S C 0.882 175.547 174.600 0.108 0.000 1.225 3 S CA -0.248 57.960 58.200 0.013 0.000 0.991 3 S CB 1.014 64.206 63.200 -0.013 0.000 0.987 3 S HN 0.623 nan 8.310 nan 0.000 0.552 4 E N 1.257 121.556 120.200 0.166 0.000 2.106 4 E HA 0.012 4.361 4.350 -0.001 0.000 0.192 4 E C 1.984 178.679 176.600 0.158 0.000 0.984 4 E CA 1.697 58.237 56.400 0.234 0.000 0.806 4 E CB -1.158 28.633 29.700 0.151 0.000 0.750 4 E HN 0.837 nan 8.360 nan 0.000 0.458 5 G N 0.433 109.276 108.800 0.071 0.000 2.440 5 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 5 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 5 G C 1.426 176.335 174.900 0.016 0.000 1.154 5 G CA 0.938 46.060 45.100 0.037 0.000 0.767 5 G HN 0.375 nan 8.290 nan 0.000 0.552 6 E N -0.321 119.849 120.200 -0.050 0.000 2.051 6 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 6 E C 2.242 178.778 176.600 -0.106 0.000 0.991 6 E CA 0.990 57.306 56.400 -0.141 0.000 0.799 6 E CB -0.259 29.268 29.700 -0.288 0.000 0.748 6 E HN 0.720 nan 8.360 nan 0.000 0.449 7 W N 1.219 122.530 121.300 0.019 0.000 2.350 7 W HA -0.190 4.469 4.660 -0.001 0.000 0.289 7 W C 2.563 179.106 176.519 0.041 0.000 1.215 7 W CA 0.264 57.623 57.345 0.024 0.000 1.236 7 W CB 0.050 29.521 29.460 0.019 0.000 1.130 7 W HN 0.094 nan 8.180 nan 0.000 0.541 8 Q N 0.143 120.090 119.800 0.244 0.000 2.119 8 Q HA -0.117 4.223 4.340 -0.001 0.000 0.201 8 Q C 2.241 178.341 176.000 0.167 0.000 0.972 8 Q CA 1.208 57.118 55.803 0.178 0.000 0.847 8 Q CB -0.894 27.909 28.738 0.108 0.000 0.903 8 Q HN 0.450 nan 8.270 nan 0.000 0.433 9 L N -0.190 121.106 121.223 0.121 0.000 2.131 9 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 9 L C 2.349 179.338 176.870 0.198 0.000 1.092 9 L CA 0.666 55.582 54.840 0.127 0.000 0.759 9 L CB -0.401 41.688 42.059 0.051 0.000 0.903 9 L HN 0.028 nan 8.230 nan 0.000 0.435 10 V N -0.046 119.980 119.914 0.187 0.000 2.379 10 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 10 V C 2.208 178.468 176.094 0.277 0.000 1.044 10 V CA 1.373 63.808 62.300 0.226 0.000 1.036 10 V CB -0.185 31.754 31.823 0.193 0.000 0.664 10 V HN 0.349 nan 8.190 nan 0.000 0.453 11 L N -0.704 120.684 121.223 0.275 0.000 2.395 11 L HA -0.061 4.279 4.340 -0.001 0.000 0.218 11 L C 2.420 179.434 176.870 0.241 0.000 1.130 11 L CA 0.981 55.974 54.840 0.255 0.000 0.826 11 L CB -0.629 41.550 42.059 0.200 0.000 0.941 11 L HN 0.443 nan 8.230 nan 0.000 0.451 12 H N -0.463 118.688 119.070 0.134 0.000 2.363 12 H HA -0.119 4.437 4.556 -0.001 0.000 0.301 12 H C 2.087 177.448 175.328 0.054 0.000 1.074 12 H CA 1.694 57.793 56.048 0.084 0.000 1.354 12 H CB 0.165 29.971 29.762 0.073 0.000 1.397 12 H HN 0.031 nan 8.280 nan 0.000 0.516 13 V N 0.221 120.193 119.914 0.096 0.000 2.719 13 V HA -0.116 4.004 4.120 -0.001 0.000 0.252 13 V C 1.982 177.980 176.094 -0.159 0.000 1.065 13 V CA 1.274 63.528 62.300 -0.077 0.000 1.086 13 V CB -0.519 31.386 31.823 0.136 0.000 0.700 13 V HN 0.679 nan 8.190 nan 0.000 0.467 14 W N 0.431 121.643 121.300 -0.145 0.000 2.402 14 W HA -0.136 4.524 4.660 -0.001 0.000 0.286 14 W C 2.248 178.641 176.519 -0.211 0.000 1.221 14 W CA 1.359 58.602 57.345 -0.171 0.000 1.257 14 W CB -0.163 29.253 29.460 -0.073 0.000 1.120 14 W HN 0.407 nan 8.180 nan 0.000 0.551 15 A N 0.772 123.532 122.820 -0.101 0.000 2.019 15 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 15 A C 1.946 179.347 177.584 -0.304 0.000 1.164 15 A CA 1.526 53.463 52.037 -0.167 0.000 0.644 15 A CB -0.487 18.451 19.000 -0.104 0.000 0.805 15 A HN 0.079 nan 8.150 nan 0.000 0.449 16 K N -0.358 119.785 120.400 -0.427 0.000 2.062 16 K HA 0.017 4.336 4.320 -0.001 0.000 0.205 16 K C 1.968 178.248 176.600 -0.533 0.000 1.051 16 K CA 1.163 57.174 56.287 -0.459 0.000 0.941 16 K CB -1.148 30.945 32.500 -0.679 0.000 0.719 16 K HN 0.321 nan 8.250 nan 0.000 0.440 17 V N 2.328 121.727 119.914 -0.858 0.000 2.332 17 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 17 V C 1.978 177.524 176.094 -0.912 0.000 1.055 17 V CA 1.748 63.274 62.300 -1.290 0.000 1.038 17 V CB -0.497 30.357 31.823 -1.614 0.000 0.651 17 V HN 0.395 nan 8.190 nan 0.000 0.450 18 E N -0.010 119.761 120.200 -0.716 0.000 2.463 18 E HA -0.126 4.223 4.350 -0.001 0.000 0.201 18 E C 2.137 178.600 176.600 -0.228 0.000 1.045 18 E CA 0.836 56.990 56.400 -0.409 0.000 0.872 18 E CB -0.209 29.322 29.700 -0.280 0.000 0.797 18 E HN 0.645 nan 8.360 nan 0.000 0.538 19 A N 1.346 124.045 122.820 -0.201 0.000 2.066 19 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 19 A C 1.052 178.610 177.584 -0.043 0.000 1.157 19 A CA 0.963 52.946 52.037 -0.091 0.000 0.670 19 A CB 0.321 19.290 19.000 -0.051 0.000 0.804 19 A HN 0.091 nan 8.150 nan 0.000 0.453 20 D N -1.183 119.206 120.400 -0.020 0.000 2.586 20 D HA 0.311 4.951 4.640 -0.001 0.000 0.254 20 D C 0.596 176.947 176.300 0.084 0.000 1.248 20 D CA -0.269 53.764 54.000 0.054 0.000 0.843 20 D CB 0.464 41.326 40.800 0.104 0.000 1.332 20 D HN -0.119 nan 8.370 nan 0.000 0.523 21 V N 1.696 121.589 119.914 -0.034 0.000 2.427 21 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 21 V C 2.507 178.599 176.094 -0.004 0.000 1.051 21 V CA 2.130 64.389 62.300 -0.067 0.000 1.048 21 V CB -0.530 31.247 31.823 -0.077 0.000 0.666 21 V HN 0.561 nan 8.190 nan 0.000 0.456 22 A N 0.484 123.305 122.820 0.001 0.000 1.898 22 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 22 A C 2.411 179.989 177.584 -0.010 0.000 1.181 22 A CA 1.742 53.776 52.037 -0.004 0.000 0.620 22 A CB -1.123 17.873 19.000 -0.007 0.000 0.819 22 A HN 0.504 nan 8.150 nan 0.000 0.442 23 G N -1.071 107.723 108.800 -0.009 0.000 2.421 23 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 23 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 23 G C 1.385 176.233 174.900 -0.087 0.000 1.171 23 G CA 1.303 46.364 45.100 -0.065 0.000 0.775 23 G HN 0.674 nan 8.290 nan 0.000 0.543 24 H N 0.195 119.205 119.070 -0.100 0.000 2.353 24 H HA 0.028 4.583 4.556 -0.001 0.000 0.300 24 H C 2.826 178.099 175.328 -0.093 0.000 1.090 24 H CA 1.362 57.346 56.048 -0.107 0.000 1.327 24 H CB -0.347 29.322 29.762 -0.156 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.007 108.817 108.800 0.040 0.000 2.446 25 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.217 25 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.217 25 G C 1.601 176.463 174.900 -0.063 0.000 1.168 25 G CA 0.927 46.020 45.100 -0.013 0.000 0.771 25 G HN 0.395 nan 8.290 nan 0.000 0.551 26 Q N -0.086 119.671 119.800 -0.071 0.000 1.975 26 Q HA -0.153 4.186 4.340 -0.001 0.000 0.205 26 Q C 2.320 178.250 176.000 -0.116 0.000 0.990 26 Q CA 1.905 57.646 55.803 -0.103 0.000 0.845 26 Q CB -0.166 28.519 28.738 -0.088 0.000 0.913 26 Q HN 0.344 nan 8.270 nan 0.000 0.420 27 D N 0.087 120.426 120.400 -0.101 0.000 2.133 27 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 27 D C 1.769 178.016 176.300 -0.087 0.000 1.001 27 D CA 1.367 55.310 54.000 -0.095 0.000 0.844 27 D CB -0.251 40.484 40.800 -0.107 0.000 0.944 27 D HN 0.319 nan 8.370 nan 0.000 0.447 28 I N 0.077 120.605 120.570 -0.071 0.000 2.179 28 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 28 I C 2.405 178.408 176.117 -0.191 0.000 1.088 28 I CA 0.735 61.994 61.300 -0.068 0.000 1.357 28 I CB -0.099 37.896 38.000 -0.008 0.000 1.051 28 I HN 0.018 nan 8.210 nan 0.000 0.409 29 L N 0.040 121.089 121.223 -0.290 0.000 2.141 29 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 29 L C 2.445 178.870 176.870 -0.740 0.000 1.094 29 L CA 1.298 55.753 54.840 -0.640 0.000 0.763 29 L CB -0.290 41.415 42.059 -0.590 0.000 0.908 29 L HN 0.244 nan 8.230 nan 0.000 0.437 30 I N -0.747 119.626 120.570 -0.329 0.000 2.252 30 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 30 I C 2.762 178.799 176.117 -0.133 0.000 1.102 30 I CA 0.572 61.783 61.300 -0.148 0.000 1.385 30 I CB -0.226 37.723 38.000 -0.086 0.000 1.064 30 I HN 0.222 nan 8.210 nan 0.000 0.414 31 R N 1.595 122.002 120.500 -0.156 0.000 2.091 31 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 31 R C 2.109 178.330 176.300 -0.132 0.000 1.136 31 R CA 1.819 57.831 56.100 -0.148 0.000 0.959 31 R CB -1.194 29.035 30.300 -0.118 0.000 0.856 31 R HN 0.325 nan 8.270 nan 0.000 0.437 32 L N -0.215 120.910 121.223 -0.163 0.000 2.046 32 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 32 L C 1.899 178.802 176.870 0.054 0.000 1.077 32 L CA 1.745 56.542 54.840 -0.072 0.000 0.747 32 L CB -0.596 41.349 42.059 -0.190 0.000 0.896 32 L HN 0.070 nan 8.230 nan 0.000 0.432 33 F N 0.157 120.082 119.950 -0.042 0.000 2.259 33 F HA -0.045 4.482 4.527 -0.002 0.000 0.298 33 F C 2.372 178.117 175.800 -0.092 0.000 1.088 33 F CA 0.894 58.859 58.000 -0.059 0.000 1.358 33 F CB -0.940 38.006 39.000 -0.089 0.000 1.040 33 F HN 0.092 nan 8.300 nan 0.000 0.505 34 K N -0.275 120.168 120.400 0.072 0.000 2.031 34 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 34 K C 2.266 178.787 176.600 -0.132 0.000 1.049 34 K CA 1.349 57.615 56.287 -0.034 0.000 0.939 34 K CB -0.427 32.032 32.500 -0.067 0.000 0.717 34 K HN 0.085 nan 8.250 nan 0.000 0.438 35 S N 0.180 115.749 115.700 -0.217 0.000 2.356 35 S HA -0.092 4.378 4.470 -0.001 0.000 0.223 35 S C 0.598 174.765 174.600 -0.720 0.000 1.032 35 S CA 0.992 58.907 58.200 -0.474 0.000 1.005 35 S CB -0.116 62.759 63.200 -0.542 0.000 0.867 35 S HN 0.332 nan 8.310 nan 0.000 0.449 36 H N -0.114 118.837 119.070 -0.197 0.000 2.675 36 H HA 0.261 4.816 4.556 -0.001 0.000 0.258 36 H C -2.375 172.896 175.328 -0.095 0.000 1.271 36 H CA -1.806 54.080 56.048 -0.271 0.000 1.462 36 H CB 1.029 30.436 29.762 -0.591 0.000 1.467 36 H HN 0.204 nan 8.280 nan 0.000 0.501 37 P HA -0.144 nan 4.420 nan 0.000 0.223 37 P C 1.639 178.964 177.300 0.042 0.000 1.151 37 P CA 0.843 63.958 63.100 0.025 0.000 0.787 37 P CB 0.436 32.128 31.700 -0.013 0.000 0.788 38 E N 0.275 120.508 120.200 0.056 0.000 2.204 38 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 38 E C 1.441 178.093 176.600 0.087 0.000 0.990 38 E CA 2.005 58.464 56.400 0.097 0.000 0.821 38 E CB -1.696 28.107 29.700 0.170 0.000 0.750 38 E HN 0.310 nan 8.360 nan 0.000 0.477 39 T N -0.033 114.519 114.554 -0.004 0.000 2.833 39 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 39 T C 1.970 176.872 174.700 0.337 0.000 1.054 39 T CA 1.033 63.164 62.100 0.051 0.000 1.135 39 T CB -0.397 68.536 68.868 0.108 0.000 0.869 39 T HN 0.120 nan 8.240 nan 0.000 0.466 40 L N 1.485 122.792 121.223 0.140 0.000 2.131 40 L HA 0.007 4.346 4.340 -0.001 0.000 0.210 40 L C 2.242 179.166 176.870 0.090 0.000 1.092 40 L CA 1.714 56.468 54.840 -0.143 0.000 0.759 40 L CB -0.827 40.964 42.059 -0.445 0.000 0.903 40 L HN 0.126 nan 8.230 nan 0.000 0.435 41 E N -0.202 120.065 120.200 0.112 0.000 2.409 41 E HA -0.144 4.205 4.350 -0.001 0.000 0.198 41 E C 1.891 178.570 176.600 0.132 0.000 1.024 41 E CA 0.474 56.939 56.400 0.109 0.000 0.861 41 E CB -0.191 29.575 29.700 0.110 0.000 0.788 41 E HN 0.499 nan 8.360 nan 0.000 0.521 42 K N -0.151 120.359 120.400 0.184 0.000 2.366 42 K HA 0.030 4.349 4.320 -0.001 0.000 0.198 42 K C 0.171 176.680 176.600 -0.151 0.000 1.044 42 K CA 0.159 56.465 56.287 0.031 0.000 0.973 42 K CB 0.029 32.535 32.500 0.009 0.000 0.767 42 K HN 0.085 nan 8.250 nan 0.000 0.475 43 F N 1.500 121.460 119.950 0.017 0.000 2.371 43 F HA 0.108 4.634 4.527 -0.001 0.000 0.363 43 F C 1.130 176.849 175.800 -0.134 0.000 1.122 43 F CA -0.598 57.357 58.000 -0.075 0.000 1.129 43 F CB 1.111 40.124 39.000 0.022 0.000 1.173 43 F HN -0.155 nan 8.300 nan 0.000 0.489 44 D N 1.278 121.649 120.400 -0.048 0.000 2.269 44 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 44 D C 2.218 178.457 176.300 -0.100 0.000 0.963 44 D CA 0.985 54.952 54.000 -0.054 0.000 0.864 44 D CB 0.060 40.816 40.800 -0.073 0.000 0.936 44 D HN 0.463 nan 8.370 nan 0.000 0.505 45 R N -0.866 119.470 120.500 -0.273 0.000 2.153 45 R HA 0.017 4.357 4.340 -0.001 0.000 0.218 45 R C 0.608 176.699 176.300 -0.347 0.000 1.072 45 R CA 0.731 56.573 56.100 -0.430 0.000 0.990 45 R CB 0.152 29.968 30.300 -0.807 0.000 0.889 45 R HN 0.098 nan 8.270 nan 0.000 0.452 46 F N 0.009 120.038 119.950 0.132 0.000 2.688 46 F HA 0.204 4.730 4.527 -0.001 0.000 0.310 46 F C 1.228 176.937 175.800 -0.152 0.000 1.098 46 F CA -0.426 57.564 58.000 -0.017 0.000 1.228 46 F CB 0.357 39.240 39.000 -0.196 0.000 1.042 46 F HN -0.073 nan 8.300 nan 0.000 0.557 47 K N 0.486 120.944 120.400 0.096 0.000 2.366 47 K HA -0.114 4.206 4.320 -0.001 0.000 0.198 47 K C 1.539 178.116 176.600 -0.038 0.000 1.044 47 K CA 1.417 57.702 56.287 -0.004 0.000 0.973 47 K CB -0.653 31.870 32.500 0.039 0.000 0.767 47 K HN 0.354 nan 8.250 nan 0.000 0.475 48 H N 1.244 120.309 119.070 -0.008 0.000 2.529 48 H HA 0.102 4.658 4.556 -0.001 0.000 0.277 48 H C 0.468 175.791 175.328 -0.009 0.000 0.999 48 H CA -0.148 55.895 56.048 -0.008 0.000 1.256 48 H CB -0.784 28.979 29.762 0.000 0.000 1.402 48 H HN 0.089 nan 8.280 nan 0.000 0.566 49 L N 2.126 122.879 121.223 -0.784 0.000 2.584 49 L HA -0.035 4.304 4.340 -0.001 0.000 0.272 49 L C 1.292 178.029 176.870 -0.221 0.000 1.195 49 L CA 0.296 54.861 54.840 -0.459 0.000 0.920 49 L CB 0.585 42.421 42.059 -0.371 0.000 1.173 49 L HN 0.166 nan 8.230 nan 0.000 0.489 50 K N 1.106 121.427 120.400 -0.132 0.000 2.242 50 K HA 0.058 4.378 4.320 -0.001 0.000 0.200 50 K C 0.753 177.315 176.600 -0.064 0.000 1.050 50 K CA 0.775 57.016 56.287 -0.077 0.000 0.981 50 K CB 0.362 32.838 32.500 -0.040 0.000 0.795 50 K HN 0.813 nan 8.250 nan 0.000 0.477 51 T N -2.756 111.762 114.554 -0.060 0.000 2.888 51 T HA 0.204 4.553 4.350 -0.001 0.000 0.288 51 T C 0.758 175.432 174.700 -0.044 0.000 1.063 51 T CA -0.901 61.172 62.100 -0.045 0.000 1.010 51 T CB 2.210 71.058 68.868 -0.033 0.000 1.214 51 T HN 0.050 nan 8.240 nan 0.000 0.533 52 E N 0.124 120.303 120.200 -0.034 0.000 2.150 52 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 52 E C 2.215 178.795 176.600 -0.033 0.000 0.985 52 E CA 1.096 57.477 56.400 -0.031 0.000 0.814 52 E CB -0.489 29.192 29.700 -0.032 0.000 0.752 52 E HN 0.746 nan 8.360 nan 0.000 0.466 53 A N 1.054 123.856 122.820 -0.030 0.000 1.933 53 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 53 A C 1.921 179.489 177.584 -0.026 0.000 1.175 53 A CA 1.647 53.669 52.037 -0.026 0.000 0.628 53 A CB -0.455 18.532 19.000 -0.021 0.000 0.814 53 A HN 0.317 nan 8.150 nan 0.000 0.444 54 E N -0.814 119.367 120.200 -0.031 0.000 2.106 54 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 54 E C 2.075 178.650 176.600 -0.042 0.000 0.984 54 E CA 1.322 57.703 56.400 -0.031 0.000 0.806 54 E CB -0.225 29.447 29.700 -0.048 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.458 55 M N 0.315 119.883 119.600 -0.054 0.000 2.159 55 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 55 M C 2.078 178.343 176.300 -0.058 0.000 1.063 55 M CA 1.399 56.663 55.300 -0.060 0.000 1.110 55 M CB -0.066 32.515 32.600 -0.031 0.000 1.374 55 M HN -0.107 nan 8.290 nan 0.000 0.411 56 K N 0.067 120.439 120.400 -0.046 0.000 2.211 56 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 56 K C 1.719 178.298 176.600 -0.034 0.000 1.050 56 K CA 1.171 57.431 56.287 -0.045 0.000 0.945 56 K CB -0.031 32.445 32.500 -0.040 0.000 0.732 56 K HN 0.287 nan 8.250 nan 0.000 0.451 57 A N 0.383 123.189 122.820 -0.024 0.000 2.238 57 A HA 0.055 4.374 4.320 -0.001 0.000 0.210 57 A C 0.810 178.397 177.584 0.004 0.000 1.179 57 A CA -0.095 51.937 52.037 -0.008 0.000 0.827 57 A CB 0.232 19.232 19.000 -0.000 0.000 0.856 57 A HN 0.135 nan 8.150 nan 0.000 0.488 58 S N 0.088 115.786 115.700 -0.003 0.000 2.455 58 S HA 0.178 4.647 4.470 -0.001 0.000 0.278 58 S C 0.897 175.510 174.600 0.020 0.000 1.216 58 S CA -0.147 58.069 58.200 0.026 0.000 1.055 58 S CB 0.769 63.981 63.200 0.019 0.000 0.939 58 S HN 0.411 nan 8.310 nan 0.000 0.494 59 E N 3.848 124.077 120.200 0.050 0.000 2.107 59 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 59 E C 1.128 177.775 176.600 0.078 0.000 0.982 59 E CA 1.435 57.864 56.400 0.049 0.000 0.809 59 E CB -0.061 29.672 29.700 0.056 0.000 0.756 59 E HN 0.791 nan 8.360 nan 0.000 0.459 60 D N -0.132 120.350 120.400 0.136 0.000 2.092 60 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 60 D C 1.937 178.351 176.300 0.190 0.000 0.994 60 D CA 0.926 55.070 54.000 0.241 0.000 0.828 60 D CB -0.292 40.761 40.800 0.421 0.000 0.963 60 D HN 0.182 nan 8.370 nan 0.000 0.450 61 L N 0.454 121.638 121.223 -0.066 0.000 2.081 61 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 61 L C 2.153 178.917 176.870 -0.175 0.000 1.080 61 L CA 1.573 56.113 54.840 -0.499 0.000 0.754 61 L CB -0.111 41.598 42.059 -0.584 0.000 0.893 61 L HN -0.022 nan 8.230 nan 0.000 0.433 62 K N -0.293 120.064 120.400 -0.071 0.000 2.057 62 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 62 K C 2.064 178.674 176.600 0.016 0.000 1.050 62 K CA 1.211 57.477 56.287 -0.035 0.000 0.935 62 K CB 0.072 32.560 32.500 -0.020 0.000 0.715 62 K HN 0.242 nan 8.250 nan 0.000 0.439 63 K N -0.413 120.029 120.400 0.070 0.000 2.097 63 K HA -0.200 4.119 4.320 -0.001 0.000 0.205 63 K C 2.135 178.812 176.600 0.128 0.000 1.050 63 K CA 1.600 57.946 56.287 0.098 0.000 0.938 63 K CB -0.625 31.957 32.500 0.136 0.000 0.718 63 K HN 0.351 nan 8.250 nan 0.000 0.442 64 H N 0.953 120.087 119.070 0.105 0.000 2.421 64 H HA -0.028 4.528 4.556 -0.001 0.000 0.298 64 H C 2.053 177.437 175.328 0.093 0.000 1.087 64 H CA 1.713 57.855 56.048 0.155 0.000 1.330 64 H CB -0.428 29.499 29.762 0.276 0.000 1.388 64 H HN 0.333 nan 8.280 nan 0.000 0.526 65 G N -0.606 108.181 108.800 -0.021 0.000 2.432 65 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 65 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 65 G C 1.759 176.627 174.900 -0.054 0.000 1.135 65 G CA 0.966 46.028 45.100 -0.065 0.000 0.767 65 G HN 0.374 nan 8.290 nan 0.000 0.550 66 V N 0.833 120.728 119.914 -0.030 0.000 2.453 66 V HA -0.131 3.988 4.120 -0.001 0.000 0.247 66 V C 3.106 179.189 176.094 -0.019 0.000 1.048 66 V CA 2.200 64.493 62.300 -0.012 0.000 1.049 66 V CB -0.687 31.140 31.823 0.007 0.000 0.672 66 V HN 0.360 nan 8.190 nan 0.000 0.457 67 T N 0.496 115.017 114.554 -0.056 0.000 2.674 67 T HA -0.156 4.193 4.350 -0.001 0.000 0.265 67 T C 1.850 176.508 174.700 -0.071 0.000 1.039 67 T CA 1.901 63.967 62.100 -0.058 0.000 1.150 67 T CB -0.284 68.529 68.868 -0.092 0.000 0.864 67 T HN 0.300 nan 8.240 nan 0.000 0.427 68 I N 0.782 121.255 120.570 -0.161 0.000 2.091 68 I HA -0.193 3.976 4.170 -0.001 0.000 0.239 68 I C 2.378 178.504 176.117 0.015 0.000 1.061 68 I CA 1.467 62.730 61.300 -0.060 0.000 1.317 68 I CB -0.398 37.574 38.000 -0.047 0.000 1.031 68 I HN 0.201 nan 8.210 nan 0.000 0.401 69 L N -0.245 121.004 121.223 0.045 0.000 2.141 69 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 69 L C 2.602 179.583 176.870 0.186 0.000 1.094 69 L CA 1.385 56.321 54.840 0.160 0.000 0.763 69 L CB -0.909 41.228 42.059 0.130 0.000 0.908 69 L HN 0.317 nan 8.230 nan 0.000 0.437 70 T N 0.105 114.719 114.554 0.099 0.000 2.708 70 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 70 T C 2.030 176.768 174.700 0.064 0.000 1.037 70 T CA 1.392 63.548 62.100 0.093 0.000 1.146 70 T CB -0.191 68.709 68.868 0.054 0.000 0.865 70 T HN 0.449 nan 8.240 nan 0.000 0.435 71 A N 1.119 123.960 122.820 0.035 0.000 1.933 71 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 71 A C 2.227 179.776 177.584 -0.059 0.000 1.175 71 A CA 1.243 53.285 52.037 0.009 0.000 0.628 71 A CB -0.717 18.298 19.000 0.026 0.000 0.814 71 A HN 0.407 nan 8.150 nan 0.000 0.444 72 L N -0.083 121.081 121.223 -0.099 0.000 2.109 72 L HA 0.087 4.426 4.340 -0.001 0.000 0.207 72 L C 2.317 178.967 176.870 -0.368 0.000 1.086 72 L CA 2.082 56.749 54.840 -0.288 0.000 0.760 72 L CB -0.982 40.898 42.059 -0.299 0.000 0.910 72 L HN 0.274 nan 8.230 nan 0.000 0.437 73 G N -1.002 107.697 108.800 -0.169 0.000 2.408 73 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 73 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 73 G C 1.556 176.360 174.900 -0.159 0.000 1.150 73 G CA 0.609 45.585 45.100 -0.206 0.000 0.776 73 G HN 0.583 nan 8.290 nan 0.000 0.542 74 A N 0.185 122.965 122.820 -0.067 0.000 2.067 74 A HA 0.201 4.521 4.320 -0.001 0.000 0.219 74 A C 2.300 179.841 177.584 -0.073 0.000 1.158 74 A CA 0.809 52.818 52.037 -0.047 0.000 0.661 74 A CB -0.208 18.787 19.000 -0.008 0.000 0.801 74 A HN 0.395 nan 8.150 nan 0.000 0.452 75 I N -0.714 119.785 120.570 -0.118 0.000 2.339 75 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 75 I C 2.217 178.278 176.117 -0.095 0.000 1.096 75 I CA 0.720 61.976 61.300 -0.075 0.000 1.408 75 I CB -0.199 37.716 38.000 -0.143 0.000 1.092 75 I HN 0.253 nan 8.210 nan 0.000 0.423 76 L N 0.512 121.597 121.223 -0.229 0.000 2.083 76 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 76 L C 2.360 179.090 176.870 -0.233 0.000 1.083 76 L CA 1.486 56.211 54.840 -0.192 0.000 0.752 76 L CB -0.586 41.230 42.059 -0.405 0.000 0.899 76 L HN 0.173 nan 8.230 nan 0.000 0.433 77 K N -0.286 119.989 120.400 -0.209 0.000 2.283 77 K HA -0.126 4.194 4.320 -0.001 0.000 0.202 77 K C 1.942 178.411 176.600 -0.219 0.000 1.048 77 K CA 0.648 56.832 56.287 -0.172 0.000 0.948 77 K CB 0.067 32.513 32.500 -0.089 0.000 0.742 77 K HN 0.058 nan 8.250 nan 0.000 0.458 78 K N 0.965 121.244 120.400 -0.202 0.000 2.283 78 K HA -0.053 4.266 4.320 -0.001 0.000 0.202 78 K C 0.207 176.602 176.600 -0.342 0.000 1.048 78 K CA 0.723 56.902 56.287 -0.179 0.000 0.948 78 K CB -0.050 32.411 32.500 -0.065 0.000 0.742 78 K HN 0.095 nan 8.250 nan 0.000 0.458 79 K N -0.797 119.132 120.400 -0.784 0.000 3.125 79 K HA -0.234 4.086 4.320 -0.001 0.000 0.268 79 K C 0.611 176.607 176.600 -1.008 0.000 1.078 79 K CA 0.283 55.520 56.287 -1.750 0.000 0.775 79 K CB -1.808 29.857 32.500 -1.392 0.000 1.253 79 K HN 0.470 nan 8.250 nan 0.000 0.486 80 G N -0.619 107.865 108.800 -0.527 0.000 2.232 80 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.226 80 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.226 80 G C -0.154 174.258 174.900 -0.813 0.000 0.996 80 G CA 0.242 45.091 45.100 -0.418 0.000 0.626 80 G HN 0.518 nan 8.290 nan 0.000 0.509 81 H N 1.136 119.969 119.070 -0.396 0.000 2.553 81 H HA 0.444 5.000 4.556 -0.000 0.000 0.222 81 H C 1.395 176.598 175.328 -0.209 0.000 1.779 81 H CA 0.342 56.224 56.048 -0.278 0.000 1.241 81 H CB -0.416 29.238 29.762 -0.179 0.000 1.647 81 H HN 0.758 nan 8.280 nan 0.000 0.523 82 H N -0.919 118.159 119.070 0.014 0.000 2.672 82 H HA 0.097 4.652 4.556 -0.001 0.000 0.277 82 H C 0.539 175.888 175.328 0.035 0.000 1.074 82 H CA -0.121 55.941 56.048 0.024 0.000 1.173 82 H CB 0.579 30.356 29.762 0.025 0.000 1.558 82 H HN 0.288 nan 8.280 nan 0.000 0.539 83 E N 2.724 123.059 120.200 0.224 0.000 2.113 83 E HA -0.279 4.070 4.350 -0.001 0.000 0.210 83 E C 2.409 179.085 176.600 0.127 0.000 1.040 83 E CA 1.957 58.464 56.400 0.179 0.000 0.847 83 E CB -0.597 29.156 29.700 0.089 0.000 0.755 83 E HN 0.592 nan 8.360 nan 0.000 0.459 84 A N 0.729 123.608 122.820 0.097 0.000 1.933 84 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 84 A C 2.028 179.659 177.584 0.077 0.000 1.175 84 A CA 1.774 53.855 52.037 0.073 0.000 0.628 84 A CB -0.502 18.530 19.000 0.054 0.000 0.814 84 A HN 0.197 nan 8.150 nan 0.000 0.444 85 E N -0.501 119.754 120.200 0.092 0.000 2.150 85 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 85 E C 1.739 178.383 176.600 0.074 0.000 0.985 85 E CA 0.656 57.103 56.400 0.078 0.000 0.814 85 E CB -0.292 29.453 29.700 0.076 0.000 0.752 85 E HN 0.451 nan 8.360 nan 0.000 0.466 86 L N 0.846 122.115 121.223 0.077 0.000 2.141 86 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 86 L C 1.803 178.703 176.870 0.051 0.000 1.094 86 L CA 1.531 56.396 54.840 0.041 0.000 0.763 86 L CB -0.214 41.846 42.059 0.001 0.000 0.908 86 L HN -0.005 nan 8.230 nan 0.000 0.437 87 K N -0.200 120.237 120.400 0.062 0.000 2.015 87 K HA -0.189 4.131 4.320 -0.001 0.000 0.216 87 K C -0.459 176.182 176.600 0.068 0.000 1.052 87 K CA 2.152 58.475 56.287 0.060 0.000 0.937 87 K CB -1.341 31.191 32.500 0.054 0.000 0.719 87 K HN 0.327 nan 8.250 nan 0.000 0.446 88 P HA -0.130 nan 4.420 nan 0.000 0.223 88 P C 1.308 178.679 177.300 0.119 0.000 1.151 88 P CA 0.934 64.082 63.100 0.080 0.000 0.787 88 P CB 0.116 31.861 31.700 0.075 0.000 0.788 89 L N -0.056 121.239 121.223 0.119 0.000 2.131 89 L HA 0.133 4.473 4.340 -0.001 0.000 0.206 89 L C 2.443 179.419 176.870 0.177 0.000 1.087 89 L CA 1.590 56.516 54.840 0.144 0.000 0.767 89 L CB -1.329 40.771 42.059 0.068 0.000 0.917 89 L HN -0.118 nan 8.230 nan 0.000 0.441 90 A N -1.037 121.864 122.820 0.135 0.000 1.930 90 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 90 A C 2.297 180.006 177.584 0.209 0.000 1.175 90 A CA 1.622 53.793 52.037 0.224 0.000 0.627 90 A CB -0.636 18.464 19.000 0.167 0.000 0.815 90 A HN 0.615 nan 8.150 nan 0.000 0.443 91 Q N 0.403 120.271 119.800 0.113 0.000 2.124 91 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 91 Q C 2.184 178.164 176.000 -0.033 0.000 0.977 91 Q CA 2.217 58.035 55.803 0.026 0.000 0.850 91 Q CB -0.170 28.577 28.738 0.014 0.000 0.901 91 Q HN 0.770 nan 8.270 nan 0.000 0.429 92 S N -1.132 114.586 115.700 0.030 0.000 2.414 92 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 92 S C 1.404 175.844 174.600 -0.266 0.000 1.022 92 S CA 0.935 59.039 58.200 -0.160 0.000 0.958 92 S CB -0.390 62.761 63.200 -0.082 0.000 0.797 92 S HN 0.497 nan 8.310 nan 0.000 0.493 93 H N 1.576 120.642 119.070 -0.007 0.000 2.470 93 H HA 0.465 5.020 4.556 -0.001 0.000 0.289 93 H C 2.274 177.484 175.328 -0.196 0.000 1.033 93 H CA 0.903 57.007 56.048 0.094 0.000 1.331 93 H CB -0.315 29.631 29.762 0.308 0.000 1.414 93 H HN 0.584 nan 8.280 nan 0.000 0.545 94 A N -0.614 122.032 122.820 -0.289 0.000 1.984 94 A HA -0.010 4.310 4.320 -0.001 0.000 0.214 94 A C 2.004 179.070 177.584 -0.862 0.000 1.173 94 A CA 1.478 52.943 52.037 -0.953 0.000 0.673 94 A CB -0.094 18.401 19.000 -0.840 0.000 0.830 94 A HN 0.364 nan 8.150 nan 0.000 0.453 95 T N -1.145 113.117 114.554 -0.486 0.000 3.042 95 T HA 0.071 4.420 4.350 -0.001 0.000 0.245 95 T C 1.873 176.365 174.700 -0.347 0.000 1.029 95 T CA 1.254 63.129 62.100 -0.375 0.000 1.120 95 T CB 0.154 68.879 68.868 -0.238 0.000 0.917 95 T HN 0.547 nan 8.240 nan 0.000 0.467 96 K N 0.143 120.293 120.400 -0.417 0.000 2.214 96 K HA 0.060 4.379 4.320 -0.001 0.000 0.201 96 K C 1.939 178.302 176.600 -0.395 0.000 1.049 96 K CA 0.630 56.661 56.287 -0.427 0.000 0.978 96 K CB 0.125 32.299 32.500 -0.543 0.000 0.842 96 K HN 0.211 nan 8.250 nan 0.000 0.474 97 H N 0.498 119.406 119.070 -0.270 0.000 2.486 97 H HA 0.227 4.782 4.556 -0.001 0.000 0.287 97 H C -0.130 175.049 175.328 -0.249 0.000 1.010 97 H CA 0.538 56.415 56.048 -0.284 0.000 1.324 97 H CB 0.332 29.851 29.762 -0.405 0.000 1.446 97 H HN 0.002 nan 8.280 nan 0.000 0.537 98 K N 0.656 120.904 120.400 -0.253 0.000 3.898 98 K HA -0.099 4.221 4.320 -0.001 0.000 0.282 98 K C -1.300 175.251 176.600 -0.082 0.000 1.014 98 K CA 0.127 56.211 56.287 -0.339 0.000 0.848 98 K CB -1.391 30.986 32.500 -0.206 0.000 1.469 98 K HN 0.174 nan 8.250 nan 0.000 0.446 99 I N 2.256 122.844 120.570 0.030 0.000 2.330 99 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 99 I C -1.874 174.430 176.117 0.311 0.000 1.001 99 I CA -2.764 58.651 61.300 0.192 0.000 1.193 99 I CB 0.985 39.204 38.000 0.365 0.000 1.345 99 I HN 0.064 nan 8.210 nan 0.000 0.461 100 P HA 0.222 nan 4.420 nan 0.000 0.275 100 P C 1.296 178.621 177.300 0.041 0.000 1.228 100 P CA -0.413 62.682 63.100 -0.008 0.000 0.786 100 P CB 1.398 32.913 31.700 -0.309 0.000 0.927 101 I N 1.335 121.931 120.570 0.042 0.000 2.248 101 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 101 I C 2.134 178.184 176.117 -0.112 0.000 1.107 101 I CA 1.921 63.187 61.300 -0.057 0.000 1.373 101 I CB -1.142 36.789 38.000 -0.115 0.000 1.055 101 I HN 0.470 nan 8.210 nan 0.000 0.418 102 K N 1.017 121.312 120.400 -0.177 0.000 2.152 102 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 102 K C 2.027 178.318 176.600 -0.514 0.000 1.048 102 K CA 1.666 57.752 56.287 -0.335 0.000 0.933 102 K CB -0.401 31.925 32.500 -0.290 0.000 0.721 102 K HN 0.201 nan 8.250 nan 0.000 0.447 103 Y N 0.567 120.627 120.300 -0.400 0.000 2.314 103 Y HA 0.024 4.574 4.550 -0.001 0.000 0.293 103 Y C 1.939 177.810 175.900 -0.048 0.000 1.129 103 Y CA 0.504 58.471 58.100 -0.220 0.000 1.201 103 Y CB -0.532 37.994 38.460 0.109 0.000 0.999 103 Y HN -0.015 nan 8.280 nan 0.000 0.541 104 L N -0.337 120.969 121.223 0.140 0.000 2.131 104 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 104 L C 2.132 179.057 176.870 0.092 0.000 1.092 104 L CA 1.338 56.262 54.840 0.140 0.000 0.759 104 L CB -0.471 41.623 42.059 0.059 0.000 0.903 104 L HN 0.208 nan 8.230 nan 0.000 0.435 105 E N -0.220 119.963 120.200 -0.028 0.000 2.072 105 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 105 E C 2.156 178.826 176.600 0.116 0.000 0.985 105 E CA 1.063 57.464 56.400 0.001 0.000 0.801 105 E CB -0.052 29.597 29.700 -0.086 0.000 0.750 105 E HN 0.308 nan 8.360 nan 0.000 0.452 106 F N 0.736 120.670 119.950 -0.027 0.000 2.134 106 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 106 F C 2.278 178.086 175.800 0.013 0.000 1.097 106 F CA 0.633 58.538 58.000 -0.157 0.000 1.264 106 F CB -0.722 38.007 39.000 -0.452 0.000 1.001 106 F HN 0.033 nan 8.300 nan 0.000 0.479 107 I N -1.055 119.666 120.570 0.253 0.000 2.676 107 I HA -0.225 3.944 4.170 -0.001 0.000 0.259 107 I C 2.191 178.410 176.117 0.170 0.000 1.194 107 I CA 0.676 62.091 61.300 0.193 0.000 1.473 107 I CB -0.187 37.929 38.000 0.193 0.000 1.096 107 I HN 0.004 nan 8.210 nan 0.000 0.443 108 S N 0.468 116.274 115.700 0.176 0.000 2.356 108 S HA -0.264 4.206 4.470 -0.001 0.000 0.223 108 S C 1.838 176.539 174.600 0.169 0.000 1.032 108 S CA 1.735 60.031 58.200 0.159 0.000 1.005 108 S CB -0.251 63.039 63.200 0.150 0.000 0.867 108 S HN 0.555 nan 8.310 nan 0.000 0.449 109 E N 1.180 121.492 120.200 0.186 0.000 2.085 109 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 109 E C 2.107 178.827 176.600 0.199 0.000 0.994 109 E CA 1.115 57.633 56.400 0.197 0.000 0.801 109 E CB -0.268 29.570 29.700 0.231 0.000 0.743 109 E HN 0.468 nan 8.360 nan 0.000 0.453 110 A N 0.921 123.847 122.820 0.176 0.000 1.933 110 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 110 A C 2.153 179.830 177.584 0.155 0.000 1.175 110 A CA 1.290 53.411 52.037 0.139 0.000 0.628 110 A CB -0.565 18.480 19.000 0.075 0.000 0.814 110 A HN 0.341 nan 8.150 nan 0.000 0.444 111 I N -0.354 120.304 120.570 0.146 0.000 2.142 111 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 111 I C 2.316 178.513 176.117 0.133 0.000 1.078 111 I CA 1.472 62.857 61.300 0.141 0.000 1.343 111 I CB -0.331 37.760 38.000 0.152 0.000 1.046 111 I HN 0.293 nan 8.210 nan 0.000 0.405 112 I N 0.009 120.687 120.570 0.182 0.000 2.208 112 I HA -0.380 3.790 4.170 -0.001 0.000 0.245 112 I C 2.647 178.875 176.117 0.185 0.000 1.097 112 I CA 1.749 63.190 61.300 0.235 0.000 1.363 112 I CB -0.596 37.580 38.000 0.293 0.000 1.051 112 I HN 0.337 nan 8.210 nan 0.000 0.413 113 H N 0.525 119.662 119.070 0.113 0.000 2.290 113 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 113 H C 2.171 177.547 175.328 0.080 0.000 1.087 113 H CA 2.227 58.334 56.048 0.099 0.000 1.291 113 H CB -0.092 29.706 29.762 0.061 0.000 1.369 113 H HN 0.039 nan 8.280 nan 0.000 0.492 114 V N 0.157 120.137 119.914 0.109 0.000 2.343 114 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 114 V C 2.433 178.477 176.094 -0.083 0.000 1.051 114 V CA 1.466 63.784 62.300 0.031 0.000 1.036 114 V CB -0.573 31.294 31.823 0.073 0.000 0.654 114 V HN 0.327 nan 8.190 nan 0.000 0.451 115 L N -0.317 120.827 121.223 -0.132 0.000 2.046 115 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 115 L C 2.417 179.074 176.870 -0.355 0.000 1.077 115 L CA 2.164 56.820 54.840 -0.306 0.000 0.747 115 L CB -1.401 40.136 42.059 -0.870 0.000 0.896 115 L HN 0.507 nan 8.230 nan 0.000 0.432 116 H N -0.819 118.052 119.070 -0.332 0.000 2.352 116 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 116 H C 2.226 177.490 175.328 -0.106 0.000 1.097 116 H CA 1.983 58.027 56.048 -0.006 0.000 1.311 116 H CB 0.189 30.006 29.762 0.091 0.000 1.377 116 H HN 0.275 nan 8.280 nan 0.000 0.504 117 S N -0.092 115.493 115.700 -0.193 0.000 2.387 117 S HA -0.034 4.435 4.470 -0.001 0.000 0.226 117 S C 1.995 176.430 174.600 -0.274 0.000 1.026 117 S CA 1.137 59.190 58.200 -0.245 0.000 0.972 117 S CB 0.021 63.101 63.200 -0.200 0.000 0.814 117 S HN 0.454 nan 8.310 nan 0.000 0.477 118 R N 0.052 120.345 120.500 -0.344 0.000 2.223 118 R HA 0.153 4.492 4.340 -0.001 0.000 0.198 118 R C 0.186 176.038 176.300 -0.746 0.000 0.984 118 R CA 0.643 56.406 56.100 -0.562 0.000 1.018 118 R CB 0.168 30.023 30.300 -0.742 0.000 0.945 118 R HN 0.406 nan 8.270 nan 0.000 0.479 119 H N -0.296 118.710 119.070 -0.108 0.000 2.624 119 H HA 0.186 4.741 4.556 -0.001 0.000 0.233 119 H C -1.962 173.366 175.328 0.000 0.000 1.376 119 H CA -1.777 54.239 56.048 -0.053 0.000 1.137 119 H CB 0.995 30.724 29.762 -0.055 0.000 1.867 119 H HN 0.054 nan 8.280 nan 0.000 0.547 120 P HA -0.129 nan 4.420 nan 0.000 0.216 120 P C 1.823 179.172 177.300 0.080 0.000 1.150 120 P CA 1.335 64.425 63.100 -0.017 0.000 0.837 120 P CB -0.000 31.625 31.700 -0.126 0.000 0.786 121 G N -0.449 108.401 108.800 0.083 0.000 2.443 121 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 121 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 121 G C 1.361 176.352 174.900 0.153 0.000 1.131 121 G CA 0.356 45.515 45.100 0.098 0.000 0.775 121 G HN 0.259 nan 8.290 nan 0.000 0.547 122 N N -0.645 118.184 118.700 0.215 0.000 2.238 122 N HA 0.170 4.909 4.740 -0.001 0.000 0.222 122 N C -0.803 174.925 175.510 0.363 0.000 1.133 122 N CA -0.247 52.965 53.050 0.270 0.000 0.854 122 N CB 0.633 39.258 38.487 0.230 0.000 1.041 122 N HN 0.233 nan 8.380 nan 0.000 0.510 123 F N 0.616 120.633 119.950 0.112 0.000 2.619 123 F HA 0.414 4.941 4.527 -0.001 0.000 0.382 123 F C 0.855 176.726 175.800 0.118 0.000 1.466 123 F CA -0.857 57.216 58.000 0.122 0.000 1.137 123 F CB 0.118 39.207 39.000 0.149 0.000 1.205 123 F HN -0.171 nan 8.300 nan 0.000 0.525 124 G N 0.364 109.197 108.800 0.053 0.000 2.653 124 G HA2 0.347 4.306 3.960 -0.001 0.000 0.265 124 G HA3 0.347 4.306 3.960 -0.001 0.000 0.265 124 G C 1.107 175.935 174.900 -0.120 0.000 1.237 124 G CA -0.009 45.091 45.100 -0.000 0.000 0.946 124 G HN 0.504 nan 8.290 nan 0.000 0.522 125 A N -0.299 122.476 122.820 -0.076 0.000 1.927 125 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 125 A C 2.023 179.523 177.584 -0.140 0.000 1.185 125 A CA 2.420 54.393 52.037 -0.107 0.000 0.639 125 A CB -0.492 18.474 19.000 -0.056 0.000 0.820 125 A HN 0.555 nan 8.150 nan 0.000 0.451 126 D N -0.339 119.998 120.400 -0.105 0.000 2.144 126 D HA 0.024 4.663 4.640 -0.001 0.000 0.200 126 D C 2.241 178.460 176.300 -0.136 0.000 0.978 126 D CA 1.430 55.370 54.000 -0.100 0.000 0.833 126 D CB -0.438 40.324 40.800 -0.063 0.000 0.961 126 D HN 0.438 nan 8.370 nan 0.000 0.470 127 A N 0.687 123.412 122.820 -0.160 0.000 1.930 127 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 127 A C 2.133 179.478 177.584 -0.398 0.000 1.175 127 A CA 1.675 53.608 52.037 -0.173 0.000 0.627 127 A CB -0.646 18.320 19.000 -0.058 0.000 0.815 127 A HN 0.243 nan 8.150 nan 0.000 0.443 128 Q N -0.532 118.837 119.800 -0.719 0.000 2.079 128 Q HA -0.091 4.249 4.340 -0.001 0.000 0.200 128 Q C 2.015 177.836 176.000 -0.297 0.000 0.974 128 Q CA 1.616 56.911 55.803 -0.847 0.000 0.840 128 Q CB -0.545 27.736 28.738 -0.761 0.000 0.898 128 Q HN 0.552 nan 8.270 nan 0.000 0.430 129 G N 0.196 108.866 108.800 -0.217 0.000 2.422 129 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 129 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 129 G C 1.419 176.247 174.900 -0.119 0.000 1.146 129 G CA 0.832 45.855 45.100 -0.129 0.000 0.769 129 G HN 0.496 nan 8.290 nan 0.000 0.547 130 A N 0.180 122.921 122.820 -0.131 0.000 1.929 130 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 130 A C 2.281 179.796 177.584 -0.115 0.000 1.176 130 A CA 2.027 53.977 52.037 -0.144 0.000 0.628 130 A CB -0.312 18.612 19.000 -0.127 0.000 0.816 130 A HN 0.395 nan 8.150 nan 0.000 0.444 131 M N 0.655 120.241 119.600 -0.023 0.000 2.132 131 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 131 M C 1.662 177.992 176.300 0.049 0.000 1.065 131 M CA 2.233 57.583 55.300 0.084 0.000 1.122 131 M CB -0.746 32.054 32.600 0.334 0.000 1.365 131 M HN 0.487 nan 8.290 nan 0.000 0.411 132 N N 0.011 118.726 118.700 0.026 0.000 2.120 132 N HA -0.201 4.538 4.740 -0.001 0.000 0.188 132 N C 1.721 177.223 175.510 -0.013 0.000 1.024 132 N CA 1.745 54.811 53.050 0.025 0.000 0.852 132 N CB -0.194 38.298 38.487 0.008 0.000 1.003 132 N HN 0.465 nan 8.380 nan 0.000 0.424 133 K N -0.605 119.754 120.400 -0.069 0.000 2.147 133 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 133 K C 1.788 178.318 176.600 -0.117 0.000 1.049 133 K CA 1.153 57.378 56.287 -0.104 0.000 0.936 133 K CB -0.186 32.214 32.500 -0.167 0.000 0.722 133 K HN 0.307 nan 8.250 nan 0.000 0.446 134 A N 0.657 123.387 122.820 -0.152 0.000 1.897 134 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 134 A C 1.970 179.580 177.584 0.044 0.000 1.181 134 A CA 0.995 52.959 52.037 -0.121 0.000 0.620 134 A CB -0.382 18.539 19.000 -0.131 0.000 0.821 134 A HN 0.239 nan 8.150 nan 0.000 0.443 135 L N -0.742 120.509 121.223 0.046 0.000 2.179 135 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 135 L C 2.449 179.415 176.870 0.160 0.000 1.096 135 L CA 1.027 55.941 54.840 0.124 0.000 0.779 135 L CB -0.536 41.583 42.059 0.101 0.000 0.922 135 L HN 0.443 nan 8.230 nan 0.000 0.443 136 E N 0.226 120.471 120.200 0.076 0.000 2.110 136 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 136 E C 2.104 178.733 176.600 0.047 0.000 0.988 136 E CA 1.059 57.486 56.400 0.044 0.000 0.804 136 E CB -0.112 29.595 29.700 0.010 0.000 0.745 136 E HN 0.265 nan 8.360 nan 0.000 0.458 137 L N 0.720 121.989 121.223 0.077 0.000 2.017 137 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 137 L C 2.166 179.126 176.870 0.150 0.000 1.073 137 L CA 1.557 56.465 54.840 0.113 0.000 0.745 137 L CB -0.665 41.493 42.059 0.164 0.000 0.894 137 L HN 0.067 nan 8.230 nan 0.000 0.432 138 F N 0.641 120.594 119.950 0.005 0.000 2.091 138 F HA -0.245 4.282 4.527 0.000 0.000 0.299 138 F C 2.528 178.254 175.800 -0.123 0.000 1.103 138 F CA 1.920 59.859 58.000 -0.101 0.000 1.228 138 F CB -0.367 38.569 39.000 -0.107 0.000 0.984 138 F HN 0.043 nan 8.300 nan 0.000 0.477 139 R N 0.352 120.717 120.500 -0.225 0.000 2.092 139 R HA -0.159 4.181 4.340 -0.001 0.000 0.231 139 R C 2.406 178.528 176.300 -0.297 0.000 1.119 139 R CA 1.523 57.406 56.100 -0.361 0.000 0.970 139 R CB -0.511 29.705 30.300 -0.141 0.000 0.864 139 R HN 0.362 nan 8.270 nan 0.000 0.440 140 K N 1.103 121.406 120.400 -0.160 0.000 2.026 140 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 140 K C 1.177 177.693 176.600 -0.140 0.000 1.048 140 K CA 1.999 58.213 56.287 -0.121 0.000 0.929 140 K CB -0.001 32.469 32.500 -0.051 0.000 0.713 140 K HN -0.049 nan 8.250 nan 0.000 0.439 141 D N 0.909 121.234 120.400 -0.124 0.000 2.117 141 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 141 D C 1.925 178.097 176.300 -0.213 0.000 0.987 141 D CA 0.844 54.787 54.000 -0.095 0.000 0.829 141 D CB -0.008 40.818 40.800 0.042 0.000 0.961 141 D HN 0.222 nan 8.370 nan 0.000 0.460 142 I N 0.736 121.054 120.570 -0.421 0.000 2.315 142 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 142 I C 2.261 178.059 176.117 -0.533 0.000 1.117 142 I CA 0.694 61.675 61.300 -0.532 0.000 1.404 142 I CB -0.623 36.861 38.000 -0.861 0.000 1.071 142 I HN -0.079 nan 8.210 nan 0.000 0.419 143 A N 0.825 123.369 122.820 -0.460 0.000 1.933 143 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 143 A C 2.549 180.067 177.584 -0.110 0.000 1.175 143 A CA 1.711 53.554 52.037 -0.324 0.000 0.628 143 A CB -0.594 18.273 19.000 -0.222 0.000 0.814 143 A HN 0.419 nan 8.150 nan 0.000 0.444 144 A N -0.436 122.326 122.820 -0.097 0.000 1.930 144 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 144 A C 2.007 179.599 177.584 0.013 0.000 1.175 144 A CA 2.008 54.027 52.037 -0.030 0.000 0.627 144 A CB -0.284 18.698 19.000 -0.030 0.000 0.815 144 A HN 0.352 nan 8.150 nan 0.000 0.443 145 K N -0.990 119.414 120.400 0.008 0.000 2.103 145 K HA 0.000 4.320 4.320 -0.001 0.000 0.204 145 K C 1.656 178.366 176.600 0.184 0.000 1.052 145 K CA 0.924 57.253 56.287 0.071 0.000 0.945 145 K CB -0.678 31.853 32.500 0.051 0.000 0.722 145 K HN 0.519 nan 8.250 nan 0.000 0.443 146 Y N 1.458 121.764 120.300 0.010 0.000 2.128 146 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 146 Y C 1.939 177.868 175.900 0.049 0.000 1.154 146 Y CA 1.197 59.338 58.100 0.068 0.000 1.149 146 Y CB -0.403 38.101 38.460 0.074 0.000 0.976 146 Y HN -0.074 nan 8.280 nan 0.000 0.505 147 K N 0.423 120.928 120.400 0.175 0.000 2.026 147 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 147 K C 2.008 178.645 176.600 0.062 0.000 1.048 147 K CA 1.669 58.005 56.287 0.082 0.000 0.929 147 K CB -0.460 32.066 32.500 0.043 0.000 0.713 147 K HN 0.385 nan 8.250 nan 0.000 0.439 148 E N -0.043 120.194 120.200 0.062 0.000 2.153 148 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 148 E C 1.654 178.281 176.600 0.044 0.000 0.988 148 E CA 0.847 57.273 56.400 0.044 0.000 0.811 148 E CB -0.061 29.664 29.700 0.041 0.000 0.746 148 E HN 0.190 nan 8.360 nan 0.000 0.466 149 L N -0.920 120.340 121.223 0.061 0.000 2.492 149 L HA 0.093 4.432 4.340 -0.001 0.000 0.223 149 L C 1.452 178.338 176.870 0.026 0.000 1.132 149 L CA 0.517 55.380 54.840 0.038 0.000 0.850 149 L CB 0.149 42.232 42.059 0.039 0.000 0.966 149 L HN 0.347 nan 8.230 nan 0.000 0.454 150 G N -1.182 107.645 108.800 0.045 0.000 2.163 150 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.213 150 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.213 150 G C -0.088 174.855 174.900 0.072 0.000 0.991 150 G CA -0.294 44.829 45.100 0.037 0.000 0.653 150 G HN 0.200 nan 8.290 nan 0.000 0.518 151 Y N 1.565 121.804 120.300 -0.101 0.000 2.352 151 Y HA 0.752 5.303 4.550 0.002 0.000 0.326 151 Y C 0.251 176.098 175.900 -0.088 0.000 1.166 151 Y CA -0.056 57.947 58.100 -0.162 0.000 1.182 151 Y CB 1.247 39.488 38.460 -0.366 0.000 1.216 151 Y HN 0.476 nan 8.280 nan 0.000 0.474 152 Q N 2.294 121.821 119.800 -0.455 0.000 2.715 152 Q HA 0.503 4.843 4.340 -0.001 0.000 0.334 152 Q C -1.718 174.067 176.000 -0.358 0.000 0.701 152 Q CA -0.127 55.449 55.803 -0.380 0.000 1.013 152 Q CB 1.019 29.672 28.738 -0.141 0.000 1.248 152 Q HN 1.071 nan 8.270 nan 0.000 0.484 153 G N 0.000 108.680 108.800 -0.200 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.012 45.100 -0.146 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925