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 110m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL 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 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 V N 2.113 122.023 119.914 -0.006 0.000 2.623 1 V HA 0.553 4.673 4.120 -0.001 0.000 0.304 1 V C -0.899 175.177 176.094 -0.030 0.000 1.054 1 V CA -0.580 61.727 62.300 0.012 0.000 0.882 1 V CB 2.056 33.892 31.823 0.022 0.000 1.002 1 V HN 0.726 nan 8.190 nan 0.000 0.424 2 L N 3.676 124.864 121.223 -0.059 0.000 2.399 2 L HA 0.597 4.937 4.340 -0.001 0.000 0.266 2 L C 0.868 177.678 176.870 -0.099 0.000 1.114 2 L CA 0.584 55.264 54.840 -0.266 0.000 0.804 2 L CB 1.763 43.281 42.059 -0.902 0.000 1.146 2 L HN 0.872 nan 8.230 nan 0.000 0.451 3 S N 0.046 115.677 115.700 -0.116 0.000 2.669 3 S HA 0.227 4.697 4.470 -0.001 0.000 0.270 3 S C 0.907 175.564 174.600 0.095 0.000 1.225 3 S CA -0.357 57.850 58.200 0.012 0.000 0.991 3 S CB 1.062 64.254 63.200 -0.013 0.000 0.987 3 S HN 0.613 nan 8.310 nan 0.000 0.552 4 E N 1.450 121.749 120.200 0.166 0.000 2.085 4 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 4 E C 2.021 178.715 176.600 0.156 0.000 0.994 4 E CA 1.928 58.463 56.400 0.224 0.000 0.801 4 E CB -1.183 28.602 29.700 0.142 0.000 0.743 4 E HN 0.850 nan 8.360 nan 0.000 0.453 5 G N 0.159 109.001 108.800 0.070 0.000 2.442 5 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.219 5 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.219 5 G C 1.447 176.352 174.900 0.009 0.000 1.141 5 G CA 0.917 46.037 45.100 0.034 0.000 0.763 5 G HN 0.374 nan 8.290 nan 0.000 0.554 6 E N -0.495 119.670 120.200 -0.057 0.000 2.072 6 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 6 E C 2.200 178.719 176.600 -0.134 0.000 0.985 6 E CA 0.639 56.946 56.400 -0.154 0.000 0.801 6 E CB -0.198 29.327 29.700 -0.291 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.351 122.662 121.300 0.019 0.000 2.363 7 W HA -0.185 4.474 4.660 -0.000 0.000 0.296 7 W C 2.536 179.080 176.519 0.042 0.000 1.212 7 W CA 0.287 57.647 57.345 0.024 0.000 1.260 7 W CB 0.064 29.536 29.460 0.019 0.000 1.131 7 W HN 0.069 nan 8.180 nan 0.000 0.530 8 Q N 0.230 120.181 119.800 0.251 0.000 2.124 8 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 8 Q C 2.211 178.312 176.000 0.168 0.000 0.977 8 Q CA 1.342 57.253 55.803 0.179 0.000 0.850 8 Q CB -0.971 27.833 28.738 0.109 0.000 0.901 8 Q HN 0.455 nan 8.270 nan 0.000 0.429 9 L N -0.332 120.964 121.223 0.121 0.000 2.093 9 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 9 L C 2.404 179.393 176.870 0.198 0.000 1.085 9 L CA 0.615 55.531 54.840 0.127 0.000 0.755 9 L CB -0.440 41.648 42.059 0.047 0.000 0.904 9 L HN 0.018 nan 8.230 nan 0.000 0.435 10 V N 0.109 120.132 119.914 0.182 0.000 2.270 10 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 10 V C 2.292 178.551 176.094 0.274 0.000 1.043 10 V CA 1.629 64.061 62.300 0.221 0.000 1.014 10 V CB -0.353 31.588 31.823 0.195 0.000 0.645 10 V HN 0.347 nan 8.190 nan 0.000 0.447 11 L N -0.614 120.774 121.223 0.275 0.000 2.275 11 L HA -0.143 4.197 4.340 -0.001 0.000 0.215 11 L C 2.493 179.507 176.870 0.240 0.000 1.119 11 L CA 1.391 56.386 54.840 0.257 0.000 0.790 11 L CB -0.738 41.444 42.059 0.205 0.000 0.919 11 L HN 0.469 nan 8.230 nan 0.000 0.443 12 H N -0.360 118.793 119.070 0.138 0.000 2.333 12 H HA -0.142 4.414 4.556 -0.001 0.000 0.302 12 H C 2.135 177.497 175.328 0.058 0.000 1.075 12 H CA 1.853 57.953 56.048 0.087 0.000 1.348 12 H CB -0.001 29.807 29.762 0.076 0.000 1.393 12 H HN 0.025 nan 8.280 nan 0.000 0.509 13 V N 0.384 120.340 119.914 0.071 0.000 2.548 13 V HA -0.153 3.966 4.120 -0.001 0.000 0.249 13 V C 2.063 178.059 176.094 -0.163 0.000 1.055 13 V CA 1.633 63.885 62.300 -0.081 0.000 1.065 13 V CB -0.576 31.330 31.823 0.137 0.000 0.681 13 V HN 0.691 nan 8.190 nan 0.000 0.462 14 W N 0.360 121.569 121.300 -0.152 0.000 2.402 14 W HA -0.137 4.523 4.660 -0.000 0.000 0.286 14 W C 2.265 178.658 176.519 -0.210 0.000 1.221 14 W CA 1.414 58.655 57.345 -0.173 0.000 1.257 14 W CB -0.185 29.230 29.460 -0.075 0.000 1.120 14 W HN 0.421 nan 8.180 nan 0.000 0.551 15 A N 0.778 123.532 122.820 -0.110 0.000 1.972 15 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 15 A C 1.966 179.371 177.584 -0.297 0.000 1.169 15 A CA 1.522 53.459 52.037 -0.166 0.000 0.635 15 A CB -0.504 18.435 19.000 -0.100 0.000 0.810 15 A HN 0.069 nan 8.150 nan 0.000 0.446 16 K N -0.302 119.851 120.400 -0.411 0.000 2.062 16 K HA 0.011 4.330 4.320 -0.001 0.000 0.205 16 K C 1.971 178.257 176.600 -0.522 0.000 1.051 16 K CA 1.180 57.210 56.287 -0.428 0.000 0.941 16 K CB -1.158 30.983 32.500 -0.598 0.000 0.719 16 K HN 0.320 nan 8.250 nan 0.000 0.440 17 V N 2.293 121.691 119.914 -0.861 0.000 2.332 17 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 17 V C 2.040 177.581 176.094 -0.922 0.000 1.055 17 V CA 1.772 63.290 62.300 -1.304 0.000 1.038 17 V CB -0.503 30.355 31.823 -1.609 0.000 0.651 17 V HN 0.394 nan 8.190 nan 0.000 0.450 18 E N 0.016 119.786 120.200 -0.717 0.000 2.333 18 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 18 E C 2.183 178.646 176.600 -0.228 0.000 1.007 18 E CA 0.909 57.061 56.400 -0.415 0.000 0.845 18 E CB -0.239 29.290 29.700 -0.286 0.000 0.766 18 E HN 0.642 nan 8.360 nan 0.000 0.507 19 A N 1.329 124.029 122.820 -0.201 0.000 2.067 19 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 19 A C 0.996 178.555 177.584 -0.042 0.000 1.158 19 A CA 1.128 53.111 52.037 -0.090 0.000 0.661 19 A CB 0.250 19.217 19.000 -0.056 0.000 0.801 19 A HN 0.116 nan 8.150 nan 0.000 0.452 20 D N -1.488 118.898 120.400 -0.024 0.000 2.823 20 D HA 0.306 4.946 4.640 -0.001 0.000 0.255 20 D C 0.637 176.991 176.300 0.090 0.000 1.257 20 D CA -0.244 53.789 54.000 0.056 0.000 0.803 20 D CB 0.300 41.163 40.800 0.105 0.000 1.384 20 D HN -0.126 nan 8.370 nan 0.000 0.541 21 V N 1.571 121.464 119.914 -0.035 0.000 2.343 21 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 21 V C 2.595 178.689 176.094 -0.001 0.000 1.051 21 V CA 2.201 64.464 62.300 -0.062 0.000 1.036 21 V CB -0.706 31.073 31.823 -0.074 0.000 0.654 21 V HN 0.565 nan 8.190 nan 0.000 0.451 22 A N 0.588 123.408 122.820 -0.000 0.000 1.902 22 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 22 A C 2.421 179.993 177.584 -0.019 0.000 1.181 22 A CA 2.014 54.047 52.037 -0.007 0.000 0.623 22 A CB -1.218 17.777 19.000 -0.008 0.000 0.818 22 A HN 0.527 nan 8.150 nan 0.000 0.443 23 G N -1.370 107.417 108.800 -0.023 0.000 2.402 23 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 23 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 23 G C 1.382 176.203 174.900 -0.131 0.000 1.162 23 G CA 1.243 46.290 45.100 -0.088 0.000 0.777 23 G HN 0.682 nan 8.290 nan 0.000 0.539 24 H N 0.166 119.174 119.070 -0.103 0.000 2.353 24 H HA 0.038 4.594 4.556 -0.001 0.000 0.300 24 H C 2.825 178.093 175.328 -0.100 0.000 1.090 24 H CA 1.342 57.323 56.048 -0.113 0.000 1.327 24 H CB -0.309 29.353 29.762 -0.167 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N -0.065 108.748 108.800 0.022 0.000 2.418 25 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.217 25 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.217 25 G C 1.601 176.456 174.900 -0.076 0.000 1.158 25 G CA 0.792 45.876 45.100 -0.027 0.000 0.771 25 G HN 0.386 nan 8.290 nan 0.000 0.545 26 Q N -0.096 119.656 119.800 -0.080 0.000 2.020 26 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 26 Q C 2.265 178.195 176.000 -0.117 0.000 0.982 26 Q CA 1.722 57.462 55.803 -0.105 0.000 0.838 26 Q CB -0.070 28.613 28.738 -0.091 0.000 0.899 26 Q HN 0.326 nan 8.270 nan 0.000 0.423 27 D N 0.099 120.435 120.400 -0.108 0.000 2.133 27 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 27 D C 1.796 178.044 176.300 -0.088 0.000 0.997 27 D CA 1.163 55.103 54.000 -0.099 0.000 0.840 27 D CB -0.189 40.541 40.800 -0.117 0.000 0.947 27 D HN 0.317 nan 8.370 nan 0.000 0.452 28 I N 0.304 120.827 120.570 -0.078 0.000 2.202 28 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 28 I C 2.398 178.400 176.117 -0.191 0.000 1.091 28 I CA 0.669 61.923 61.300 -0.076 0.000 1.368 28 I CB -0.112 37.875 38.000 -0.022 0.000 1.058 28 I HN -0.006 nan 8.210 nan 0.000 0.410 29 L N 0.215 121.269 121.223 -0.281 0.000 2.093 29 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 29 L C 2.517 178.961 176.870 -0.709 0.000 1.085 29 L CA 1.430 55.909 54.840 -0.601 0.000 0.755 29 L CB -0.434 41.298 42.059 -0.545 0.000 0.904 29 L HN 0.249 nan 8.230 nan 0.000 0.435 30 I N -0.388 119.987 120.570 -0.324 0.000 2.252 30 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 30 I C 2.814 178.847 176.117 -0.141 0.000 1.102 30 I CA 0.735 61.944 61.300 -0.153 0.000 1.385 30 I CB -0.245 37.702 38.000 -0.088 0.000 1.064 30 I HN 0.242 nan 8.210 nan 0.000 0.414 31 R N 1.649 122.052 120.500 -0.160 0.000 2.073 31 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 31 R C 2.110 178.325 176.300 -0.140 0.000 1.134 31 R CA 1.770 57.781 56.100 -0.149 0.000 0.952 31 R CB -1.145 29.081 30.300 -0.123 0.000 0.850 31 R HN 0.278 nan 8.270 nan 0.000 0.433 32 L N -0.158 120.956 121.223 -0.183 0.000 1.989 32 L HA -0.076 4.264 4.340 -0.001 0.000 0.211 32 L C 1.970 178.847 176.870 0.011 0.000 1.071 32 L CA 1.853 56.627 54.840 -0.110 0.000 0.749 32 L CB -0.752 41.153 42.059 -0.256 0.000 0.890 32 L HN 0.134 nan 8.230 nan 0.000 0.431 33 F N 0.186 120.115 119.950 -0.034 0.000 2.216 33 F HA -0.118 4.409 4.527 -0.001 0.000 0.300 33 F C 2.414 178.167 175.800 -0.077 0.000 1.085 33 F CA 1.045 59.015 58.000 -0.051 0.000 1.326 33 F CB -1.007 37.940 39.000 -0.088 0.000 1.027 33 F HN 0.140 nan 8.300 nan 0.000 0.497 34 K N -0.503 119.940 120.400 0.071 0.000 2.076 34 K HA -0.017 4.303 4.320 -0.001 0.000 0.204 34 K C 2.215 178.744 176.600 -0.119 0.000 1.051 34 K CA 1.237 57.508 56.287 -0.028 0.000 0.949 34 K CB -0.284 32.180 32.500 -0.060 0.000 0.726 34 K HN 0.086 nan 8.250 nan 0.000 0.443 35 S N -0.087 115.496 115.700 -0.195 0.000 2.387 35 S HA -0.039 4.430 4.470 -0.001 0.000 0.226 35 S C 0.460 174.630 174.600 -0.717 0.000 1.026 35 S CA 0.738 58.673 58.200 -0.441 0.000 0.972 35 S CB 0.007 62.918 63.200 -0.481 0.000 0.814 35 S HN 0.310 nan 8.310 nan 0.000 0.477 36 H N -0.418 118.547 119.070 -0.175 0.000 2.488 36 H HA 0.245 4.801 4.556 -0.001 0.000 0.237 36 H C -2.420 172.874 175.328 -0.057 0.000 1.395 36 H CA -1.573 54.340 56.048 -0.225 0.000 1.491 36 H CB 0.923 30.390 29.762 -0.492 0.000 1.567 36 H HN 0.134 nan 8.280 nan 0.000 0.508 37 P HA -0.223 nan 4.420 nan 0.000 0.218 37 P C 1.793 179.136 177.300 0.071 0.000 1.146 37 P CA 1.229 64.361 63.100 0.053 0.000 0.813 37 P CB 0.410 32.116 31.700 0.010 0.000 0.778 38 E N -0.255 119.994 120.200 0.082 0.000 2.204 38 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 38 E C 1.498 178.150 176.600 0.087 0.000 0.990 38 E CA 2.074 58.540 56.400 0.109 0.000 0.821 38 E CB -1.682 28.123 29.700 0.175 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.183 114.378 114.554 0.012 0.000 2.867 39 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 39 T C 1.972 176.888 174.700 0.360 0.000 1.057 39 T CA 0.940 63.077 62.100 0.060 0.000 1.136 39 T CB -0.386 68.562 68.868 0.134 0.000 0.874 39 T HN 0.118 nan 8.240 nan 0.000 0.466 40 L N 1.621 122.957 121.223 0.189 0.000 2.191 40 L HA 0.063 4.402 4.340 -0.001 0.000 0.212 40 L C 2.322 179.258 176.870 0.109 0.000 1.103 40 L CA 1.560 56.337 54.840 -0.105 0.000 0.769 40 L CB -0.836 40.987 42.059 -0.395 0.000 0.908 40 L HN 0.324 nan 8.230 nan 0.000 0.438 41 E N -0.886 119.394 120.200 0.133 0.000 2.265 41 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 41 E C 1.651 178.332 176.600 0.135 0.000 0.996 41 E CA 0.530 57.004 56.400 0.123 0.000 0.832 41 E CB 0.046 29.820 29.700 0.122 0.000 0.756 41 E HN 0.365 nan 8.360 nan 0.000 0.491 42 K N 0.062 120.570 120.400 0.181 0.000 2.366 42 K HA 0.004 4.323 4.320 -0.001 0.000 0.198 42 K C -0.054 176.434 176.600 -0.187 0.000 1.044 42 K CA 0.431 56.722 56.287 0.006 0.000 0.973 42 K CB 0.116 32.605 32.500 -0.018 0.000 0.767 42 K HN 0.060 nan 8.250 nan 0.000 0.475 43 F N 1.771 121.725 119.950 0.006 0.000 2.313 43 F HA 0.149 4.675 4.527 -0.001 0.000 0.369 43 F C 1.155 176.864 175.800 -0.152 0.000 1.109 43 F CA -0.707 57.237 58.000 -0.092 0.000 1.132 43 F CB 0.935 39.939 39.000 0.008 0.000 1.291 43 F HN -0.136 nan 8.300 nan 0.000 0.496 44 D N 1.716 122.085 120.400 -0.051 0.000 2.182 44 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 44 D C 2.056 178.298 176.300 -0.097 0.000 0.986 44 D CA 1.271 55.235 54.000 -0.059 0.000 0.847 44 D CB 0.080 40.834 40.800 -0.078 0.000 0.942 44 D HN 0.530 nan 8.370 nan 0.000 0.467 45 R N -0.570 119.765 120.500 -0.275 0.000 2.189 45 R HA -0.023 4.316 4.340 -0.001 0.000 0.218 45 R C 1.096 177.218 176.300 -0.296 0.000 1.074 45 R CA 0.635 56.481 56.100 -0.423 0.000 0.991 45 R CB 0.085 29.903 30.300 -0.803 0.000 0.883 45 R HN 0.215 nan 8.270 nan 0.000 0.457 46 F N -0.608 119.411 119.950 0.115 0.000 2.728 46 F HA 0.258 4.784 4.527 -0.001 0.000 0.314 46 F C 1.718 177.416 175.800 -0.170 0.000 1.094 46 F CA -0.769 57.189 58.000 -0.069 0.000 1.217 46 F CB -0.094 38.752 39.000 -0.255 0.000 1.056 46 F HN -0.242 nan 8.300 nan 0.000 0.577 47 K N 0.834 121.303 120.400 0.116 0.000 2.228 47 K HA -0.238 4.082 4.320 -0.001 0.000 0.205 47 K C 2.100 178.721 176.600 0.035 0.000 1.045 47 K CA 2.027 58.347 56.287 0.055 0.000 0.931 47 K CB -0.213 32.336 32.500 0.082 0.000 0.727 47 K HN 0.445 nan 8.250 nan 0.000 0.458 48 H N -0.417 118.653 119.070 0.000 0.000 2.535 48 H HA 0.055 4.611 4.556 -0.001 0.000 0.273 48 H C 0.311 175.637 175.328 -0.003 0.000 0.983 48 H CA -0.101 55.947 56.048 -0.000 0.000 1.238 48 H CB -0.611 29.155 29.762 0.007 0.000 1.412 48 H HN 0.075 nan 8.280 nan 0.000 0.562 49 L N 2.208 123.079 121.223 -0.587 0.000 2.534 49 L HA 0.001 4.341 4.340 -0.001 0.000 0.271 49 L C 1.148 177.908 176.870 -0.183 0.000 1.178 49 L CA 0.281 54.888 54.840 -0.388 0.000 0.907 49 L CB 0.698 42.544 42.059 -0.356 0.000 1.164 49 L HN 0.177 nan 8.230 nan 0.000 0.482 50 K N 1.006 121.342 120.400 -0.107 0.000 2.308 50 K HA 0.084 4.404 4.320 -0.001 0.000 0.197 50 K C 0.610 177.179 176.600 -0.052 0.000 1.049 50 K CA 0.518 56.769 56.287 -0.060 0.000 0.991 50 K CB 0.488 32.971 32.500 -0.028 0.000 0.836 50 K HN 0.800 nan 8.250 nan 0.000 0.500 51 T N -2.752 111.770 114.554 -0.053 0.000 2.887 51 T HA 0.194 4.544 4.350 -0.001 0.000 0.292 51 T C 0.739 175.414 174.700 -0.042 0.000 1.087 51 T CA -0.915 61.161 62.100 -0.040 0.000 1.009 51 T CB 2.283 71.133 68.868 -0.030 0.000 1.203 51 T HN 0.060 nan 8.240 nan 0.000 0.518 52 E N 0.408 120.588 120.200 -0.033 0.000 2.110 52 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 52 E C 2.223 178.801 176.600 -0.036 0.000 0.988 52 E CA 1.316 57.697 56.400 -0.032 0.000 0.804 52 E CB -0.522 29.159 29.700 -0.032 0.000 0.745 52 E HN 0.754 nan 8.360 nan 0.000 0.458 53 A N 1.180 123.981 122.820 -0.032 0.000 1.908 53 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 53 A C 1.953 179.518 177.584 -0.031 0.000 1.181 53 A CA 1.791 53.810 52.037 -0.029 0.000 0.627 53 A CB -0.550 18.437 19.000 -0.023 0.000 0.818 53 A HN 0.360 nan 8.150 nan 0.000 0.445 54 E N -0.872 119.306 120.200 -0.035 0.000 2.106 54 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 54 E C 2.083 178.649 176.600 -0.057 0.000 0.984 54 E CA 1.304 57.680 56.400 -0.040 0.000 0.806 54 E CB -0.242 29.427 29.700 -0.051 0.000 0.750 54 E HN 0.675 nan 8.360 nan 0.000 0.458 55 M N 0.480 120.039 119.600 -0.068 0.000 2.132 55 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 55 M C 2.123 178.379 176.300 -0.073 0.000 1.065 55 M CA 1.430 56.681 55.300 -0.081 0.000 1.122 55 M CB -0.069 32.503 32.600 -0.047 0.000 1.365 55 M HN -0.082 nan 8.290 nan 0.000 0.411 56 K N 0.073 120.440 120.400 -0.055 0.000 2.147 56 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 56 K C 1.850 178.426 176.600 -0.040 0.000 1.049 56 K CA 1.328 57.584 56.287 -0.051 0.000 0.936 56 K CB -0.133 32.340 32.500 -0.044 0.000 0.722 56 K HN 0.292 nan 8.250 nan 0.000 0.446 57 A N 0.715 123.517 122.820 -0.030 0.000 2.169 57 A HA 0.005 4.325 4.320 -0.001 0.000 0.212 57 A C 1.041 178.624 177.584 -0.003 0.000 1.153 57 A CA 0.124 52.153 52.037 -0.014 0.000 0.756 57 A CB 0.093 19.090 19.000 -0.005 0.000 0.813 57 A HN 0.142 nan 8.150 nan 0.000 0.471 58 S N 0.102 115.794 115.700 -0.014 0.000 2.443 58 S HA 0.166 4.636 4.470 -0.001 0.000 0.284 58 S C 0.963 175.570 174.600 0.011 0.000 1.206 58 S CA -0.160 58.046 58.200 0.009 0.000 1.074 58 S CB 0.584 63.772 63.200 -0.019 0.000 0.963 58 S HN 0.431 nan 8.310 nan 0.000 0.501 59 E N 3.857 124.085 120.200 0.046 0.000 2.106 59 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 59 E C 1.087 177.737 176.600 0.083 0.000 0.984 59 E CA 1.473 57.904 56.400 0.050 0.000 0.806 59 E CB -0.029 29.704 29.700 0.055 0.000 0.750 59 E HN 0.749 nan 8.360 nan 0.000 0.458 60 D N -0.222 120.263 120.400 0.142 0.000 2.117 60 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 60 D C 1.936 178.378 176.300 0.237 0.000 0.987 60 D CA 0.684 54.837 54.000 0.255 0.000 0.829 60 D CB -0.208 40.829 40.800 0.396 0.000 0.961 60 D HN 0.201 nan 8.370 nan 0.000 0.460 61 L N 0.574 121.764 121.223 -0.054 0.000 2.046 61 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 61 L C 2.179 178.966 176.870 -0.138 0.000 1.077 61 L CA 1.470 56.029 54.840 -0.469 0.000 0.747 61 L CB -0.101 41.592 42.059 -0.610 0.000 0.896 61 L HN -0.069 nan 8.230 nan 0.000 0.432 62 K N -0.070 120.294 120.400 -0.060 0.000 2.097 62 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 62 K C 2.081 178.699 176.600 0.029 0.000 1.049 62 K CA 1.514 57.787 56.287 -0.024 0.000 0.933 62 K CB 0.011 32.502 32.500 -0.016 0.000 0.717 62 K HN 0.301 nan 8.250 nan 0.000 0.442 63 K N -0.740 119.710 120.400 0.083 0.000 2.097 63 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 63 K C 2.170 178.868 176.600 0.164 0.000 1.050 63 K CA 1.495 57.852 56.287 0.117 0.000 0.938 63 K CB -0.266 32.317 32.500 0.139 0.000 0.718 63 K HN 0.297 nan 8.250 nan 0.000 0.442 64 H N 0.399 119.544 119.070 0.126 0.000 2.389 64 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 64 H C 1.965 177.360 175.328 0.112 0.000 1.081 64 H CA 1.675 57.830 56.048 0.177 0.000 1.345 64 H CB -0.389 29.566 29.762 0.321 0.000 1.393 64 H HN 0.236 nan 8.280 nan 0.000 0.520 65 G N -0.272 108.509 108.800 -0.031 0.000 2.422 65 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 65 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 65 G C 1.813 176.675 174.900 -0.063 0.000 1.146 65 G CA 1.065 46.109 45.100 -0.094 0.000 0.769 65 G HN 0.377 nan 8.290 nan 0.000 0.547 66 V N 0.851 120.753 119.914 -0.019 0.000 2.358 66 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 66 V C 3.143 179.242 176.094 0.009 0.000 1.047 66 V CA 2.311 64.613 62.300 0.004 0.000 1.035 66 V CB -0.866 30.971 31.823 0.022 0.000 0.658 66 V HN 0.373 nan 8.190 nan 0.000 0.452 67 T N 0.082 114.637 114.554 0.002 0.000 2.684 67 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 67 T C 1.942 176.635 174.700 -0.013 0.000 1.036 67 T CA 1.760 63.871 62.100 0.019 0.000 1.148 67 T CB -0.237 68.672 68.868 0.069 0.000 0.863 67 T HN 0.278 nan 8.240 nan 0.000 0.436 68 V N 1.468 121.315 119.914 -0.112 0.000 2.295 68 V HA -0.098 4.021 4.120 -0.001 0.000 0.246 68 V C 2.506 178.609 176.094 0.015 0.000 1.049 68 V CA 1.464 63.725 62.300 -0.065 0.000 1.024 68 V CB -0.639 31.108 31.823 -0.128 0.000 0.648 68 V HN 0.444 nan 8.190 nan 0.000 0.447 69 L N -0.367 120.885 121.223 0.049 0.000 2.141 69 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 69 L C 2.583 179.581 176.870 0.214 0.000 1.094 69 L CA 1.715 56.660 54.840 0.175 0.000 0.763 69 L CB -0.921 41.223 42.059 0.142 0.000 0.908 69 L HN 0.392 nan 8.230 nan 0.000 0.437 70 T N -0.056 114.569 114.554 0.117 0.000 2.777 70 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 70 T C 2.027 176.772 174.700 0.074 0.000 1.040 70 T CA 1.251 63.417 62.100 0.110 0.000 1.141 70 T CB -0.106 68.805 68.868 0.072 0.000 0.868 70 T HN 0.433 nan 8.240 nan 0.000 0.444 71 A N 1.283 124.131 122.820 0.046 0.000 1.898 71 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 71 A C 2.226 179.775 177.584 -0.058 0.000 1.181 71 A CA 1.179 53.225 52.037 0.015 0.000 0.620 71 A CB -0.775 18.246 19.000 0.036 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.182 121.344 121.223 -0.101 0.000 2.056 72 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 72 L C 2.373 179.012 176.870 -0.384 0.000 1.078 72 L CA 2.268 56.931 54.840 -0.295 0.000 0.749 72 L CB -1.090 40.789 42.059 -0.299 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -0.979 107.700 108.800 -0.201 0.000 2.440 73 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 73 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 73 G C 1.607 176.398 174.900 -0.182 0.000 1.154 73 G CA 0.832 45.788 45.100 -0.240 0.000 0.767 73 G HN 0.634 nan 8.290 nan 0.000 0.552 74 A N 0.545 123.320 122.820 -0.075 0.000 1.933 74 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 74 A C 2.399 179.935 177.584 -0.080 0.000 1.175 74 A CA 1.264 53.271 52.037 -0.050 0.000 0.628 74 A CB -0.310 18.684 19.000 -0.008 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 I N -0.434 120.068 120.570 -0.114 0.000 2.202 75 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 75 I C 2.340 178.401 176.117 -0.093 0.000 1.091 75 I CA 1.035 62.290 61.300 -0.074 0.000 1.368 75 I CB -0.290 37.628 38.000 -0.137 0.000 1.058 75 I HN 0.283 nan 8.210 nan 0.000 0.410 76 L N 0.419 121.506 121.223 -0.227 0.000 2.083 76 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 76 L C 2.349 179.078 176.870 -0.234 0.000 1.083 76 L CA 1.499 56.221 54.840 -0.196 0.000 0.752 76 L CB -0.587 41.225 42.059 -0.411 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.281 119.992 120.400 -0.211 0.000 2.362 77 K HA -0.103 4.217 4.320 -0.001 0.000 0.200 77 K C 1.788 178.259 176.600 -0.214 0.000 1.046 77 K CA 0.544 56.729 56.287 -0.171 0.000 0.952 77 K CB 0.091 32.538 32.500 -0.088 0.000 0.753 77 K HN 0.104 nan 8.250 nan 0.000 0.466 78 K N 0.875 121.149 120.400 -0.210 0.000 2.432 78 K HA -0.001 4.318 4.320 -0.001 0.000 0.196 78 K C 0.069 176.462 176.600 -0.346 0.000 1.038 78 K CA 0.437 56.616 56.287 -0.180 0.000 0.986 78 K CB 0.096 32.563 32.500 -0.055 0.000 0.782 78 K HN 0.067 nan 8.250 nan 0.000 0.485 79 K N -0.165 119.773 120.400 -0.769 0.000 3.148 79 K HA -0.255 4.065 4.320 -0.001 0.000 0.267 79 K C 0.674 176.679 176.600 -0.991 0.000 0.996 79 K CA 0.293 55.550 56.287 -1.716 0.000 0.737 79 K CB -1.843 29.794 32.500 -1.438 0.000 1.308 79 K HN 0.491 nan 8.250 nan 0.000 0.470 80 G N -0.555 107.922 108.800 -0.537 0.000 2.254 80 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.225 80 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.225 80 G C -0.093 174.313 174.900 -0.823 0.000 1.003 80 G CA 0.244 45.074 45.100 -0.450 0.000 0.622 80 G HN 0.553 nan 8.290 nan 0.000 0.507 81 H N 1.411 120.237 119.070 -0.407 0.000 2.640 81 H HA 0.434 4.990 4.556 0.000 0.000 0.220 81 H C 1.351 176.560 175.328 -0.199 0.000 1.852 81 H CA 0.429 56.308 56.048 -0.282 0.000 1.275 81 H CB -0.500 29.152 29.762 -0.182 0.000 1.675 81 H HN 0.766 nan 8.280 nan 0.000 0.523 82 H N -0.045 119.036 119.070 0.019 0.000 2.528 82 H HA 0.060 4.616 4.556 -0.001 0.000 0.282 82 H C 0.936 176.284 175.328 0.033 0.000 1.097 82 H CA -0.095 55.967 56.048 0.023 0.000 1.121 82 H CB 0.597 30.375 29.762 0.026 0.000 1.590 82 H HN 0.470 nan 8.280 nan 0.000 0.553 83 E N 2.007 122.324 120.200 0.195 0.000 2.086 83 E HA -0.252 4.098 4.350 -0.001 0.000 0.200 83 E C 1.982 178.651 176.600 0.115 0.000 1.012 83 E CA 1.476 57.969 56.400 0.156 0.000 0.812 83 E CB -0.542 29.206 29.700 0.080 0.000 0.743 83 E HN 0.495 nan 8.360 nan 0.000 0.453 84 A N 1.489 124.364 122.820 0.092 0.000 1.902 84 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 84 A C 2.062 179.690 177.584 0.073 0.000 1.181 84 A CA 1.796 53.874 52.037 0.069 0.000 0.623 84 A CB -0.470 18.561 19.000 0.052 0.000 0.818 84 A HN 0.245 nan 8.150 nan 0.000 0.443 85 E N -0.569 119.684 120.200 0.088 0.000 2.150 85 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 85 E C 1.731 178.375 176.600 0.074 0.000 0.985 85 E CA 0.579 57.025 56.400 0.077 0.000 0.814 85 E CB -0.248 29.498 29.700 0.076 0.000 0.752 85 E HN 0.437 nan 8.360 nan 0.000 0.466 86 L N 0.809 122.078 121.223 0.076 0.000 2.156 86 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 86 L C 1.699 178.595 176.870 0.043 0.000 1.095 86 L CA 1.561 56.424 54.840 0.038 0.000 0.770 86 L CB -0.186 41.877 42.059 0.006 0.000 0.914 86 L HN -0.021 nan 8.230 nan 0.000 0.439 87 K N -0.105 120.329 120.400 0.057 0.000 2.001 87 K HA -0.164 4.156 4.320 -0.001 0.000 0.214 87 K C -0.421 176.218 176.600 0.065 0.000 1.050 87 K CA 2.036 58.357 56.287 0.056 0.000 0.934 87 K CB -1.398 31.133 32.500 0.051 0.000 0.718 87 K HN 0.338 nan 8.250 nan 0.000 0.443 88 P HA -0.156 nan 4.420 nan 0.000 0.221 88 P C 1.435 178.806 177.300 0.117 0.000 1.150 88 P CA 1.033 64.180 63.100 0.079 0.000 0.800 88 P CB 0.116 31.861 31.700 0.075 0.000 0.787 89 L N 0.326 121.622 121.223 0.121 0.000 2.056 89 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 89 L C 2.591 179.577 176.870 0.194 0.000 1.078 89 L CA 1.924 56.858 54.840 0.156 0.000 0.749 89 L CB -1.461 40.644 42.059 0.077 0.000 0.901 89 L HN -0.101 nan 8.230 nan 0.000 0.433 90 A N -1.212 121.687 122.820 0.132 0.000 1.898 90 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 90 A C 2.296 180.013 177.584 0.221 0.000 1.181 90 A CA 1.699 53.863 52.037 0.212 0.000 0.620 90 A CB -0.658 18.425 19.000 0.137 0.000 0.819 90 A HN 0.625 nan 8.150 nan 0.000 0.442 91 Q N 0.410 120.281 119.800 0.119 0.000 2.050 91 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 91 Q C 2.289 178.268 176.000 -0.036 0.000 0.980 91 Q CA 2.479 58.302 55.803 0.033 0.000 0.840 91 Q CB -0.221 28.528 28.738 0.017 0.000 0.898 91 Q HN 0.772 nan 8.270 nan 0.000 0.424 92 S N -0.794 114.909 115.700 0.006 0.000 2.383 92 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 92 S C 1.519 175.910 174.600 -0.348 0.000 1.026 92 S CA 1.319 59.404 58.200 -0.192 0.000 0.981 92 S CB -0.548 62.600 63.200 -0.087 0.000 0.818 92 S HN 0.531 nan 8.310 nan 0.000 0.472 93 H N 1.503 120.549 119.070 -0.040 0.000 2.495 93 H HA 0.448 5.004 4.556 -0.001 0.000 0.287 93 H C 2.318 177.509 175.328 -0.229 0.000 1.033 93 H CA 0.964 57.050 56.048 0.063 0.000 1.307 93 H CB -0.381 29.551 29.762 0.284 0.000 1.401 93 H HN 0.594 nan 8.280 nan 0.000 0.555 94 A N -0.431 122.202 122.820 -0.311 0.000 1.887 94 A HA -0.045 4.275 4.320 -0.001 0.000 0.212 94 A C 2.199 179.274 177.584 -0.849 0.000 1.198 94 A CA 1.539 52.991 52.037 -0.974 0.000 0.628 94 A CB -0.399 18.139 19.000 -0.770 0.000 0.847 94 A HN 0.376 nan 8.150 nan 0.000 0.449 95 T N -0.893 113.380 114.554 -0.468 0.000 2.939 95 T HA 0.044 4.394 4.350 -0.001 0.000 0.254 95 T C 1.970 176.473 174.700 -0.329 0.000 1.041 95 T CA 1.270 63.162 62.100 -0.347 0.000 1.142 95 T CB 0.053 68.790 68.868 -0.219 0.000 0.874 95 T HN 0.418 nan 8.240 nan 0.000 0.452 96 K N 0.052 120.211 120.400 -0.402 0.000 2.063 96 K HA -0.020 4.299 4.320 -0.001 0.000 0.204 96 K C 2.226 178.602 176.600 -0.373 0.000 1.039 96 K CA 0.642 56.679 56.287 -0.417 0.000 0.957 96 K CB 0.039 32.192 32.500 -0.579 0.000 0.764 96 K HN 0.305 nan 8.250 nan 0.000 0.447 97 H N 0.569 119.474 119.070 -0.274 0.000 2.482 97 H HA 0.110 4.665 4.556 -0.001 0.000 0.286 97 H C 0.162 175.335 175.328 -0.257 0.000 1.017 97 H CA 0.619 56.495 56.048 -0.288 0.000 1.322 97 H CB 0.101 29.625 29.762 -0.397 0.000 1.426 97 H HN 0.096 nan 8.280 nan 0.000 0.546 98 K N 0.589 120.827 120.400 -0.271 0.000 3.898 98 K HA -0.108 4.211 4.320 -0.001 0.000 0.282 98 K C -1.216 175.295 176.600 -0.148 0.000 1.014 98 K CA 0.013 56.072 56.287 -0.380 0.000 0.848 98 K CB -1.042 31.324 32.500 -0.223 0.000 1.469 98 K HN 0.142 nan 8.250 nan 0.000 0.446 99 I N 2.579 123.110 120.570 -0.066 0.000 2.307 99 I HA 0.242 4.412 4.170 -0.001 0.000 0.289 99 I C -1.667 174.603 176.117 0.255 0.000 1.021 99 I CA -2.639 58.744 61.300 0.138 0.000 1.224 99 I CB 0.484 38.683 38.000 0.333 0.000 1.376 99 I HN 0.098 nan 8.210 nan 0.000 0.470 100 P HA 0.154 nan 4.420 nan 0.000 0.272 100 P C 1.152 178.481 177.300 0.049 0.000 1.223 100 P CA -0.381 62.729 63.100 0.017 0.000 0.784 100 P CB 1.591 33.110 31.700 -0.301 0.000 0.923 101 I N 1.272 121.887 120.570 0.075 0.000 2.315 101 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 101 I C 2.294 178.351 176.117 -0.099 0.000 1.125 101 I CA 1.802 63.088 61.300 -0.022 0.000 1.392 101 I CB -1.375 36.584 38.000 -0.068 0.000 1.065 101 I HN 0.467 nan 8.210 nan 0.000 0.424 102 K N 1.040 121.336 120.400 -0.172 0.000 2.074 102 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 102 K C 2.103 178.372 176.600 -0.551 0.000 1.048 102 K CA 1.734 57.814 56.287 -0.344 0.000 0.926 102 K CB -0.431 31.887 32.500 -0.304 0.000 0.713 102 K HN 0.167 nan 8.250 nan 0.000 0.444 103 Y N 0.522 120.548 120.300 -0.457 0.000 2.352 103 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 103 Y C 1.907 177.763 175.900 -0.072 0.000 1.136 103 Y CA 0.626 58.558 58.100 -0.280 0.000 1.227 103 Y CB -0.448 38.044 38.460 0.054 0.000 0.991 103 Y HN 0.017 nan 8.280 nan 0.000 0.545 104 L N -0.564 120.729 121.223 0.117 0.000 2.217 104 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 104 L C 2.098 179.026 176.870 0.096 0.000 1.107 104 L CA 1.110 56.030 54.840 0.134 0.000 0.783 104 L CB -0.384 41.715 42.059 0.067 0.000 0.919 104 L HN 0.170 nan 8.230 nan 0.000 0.442 105 E N -0.249 119.943 120.200 -0.014 0.000 2.072 105 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 105 E C 2.144 178.840 176.600 0.161 0.000 0.985 105 E CA 0.970 57.388 56.400 0.030 0.000 0.801 105 E CB -0.027 29.648 29.700 -0.043 0.000 0.750 105 E HN 0.292 nan 8.360 nan 0.000 0.452 106 F N 0.792 120.732 119.950 -0.017 0.000 2.126 106 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 106 F C 2.282 178.089 175.800 0.010 0.000 1.096 106 F CA 0.650 58.566 58.000 -0.140 0.000 1.255 106 F CB -0.778 37.986 39.000 -0.393 0.000 0.997 106 F HN 0.040 nan 8.300 nan 0.000 0.479 107 I N -0.957 119.765 120.570 0.252 0.000 2.546 107 I HA -0.238 3.931 4.170 -0.001 0.000 0.255 107 I C 2.210 178.420 176.117 0.156 0.000 1.163 107 I CA 0.803 62.210 61.300 0.179 0.000 1.457 107 I CB -0.186 37.920 38.000 0.177 0.000 1.092 107 I HN -0.013 nan 8.210 nan 0.000 0.434 108 S N 0.365 116.165 115.700 0.167 0.000 2.368 108 S HA -0.253 4.217 4.470 -0.001 0.000 0.225 108 S C 1.856 176.552 174.600 0.160 0.000 1.030 108 S CA 1.612 59.902 58.200 0.150 0.000 0.999 108 S CB -0.287 63.002 63.200 0.148 0.000 0.844 108 S HN 0.550 nan 8.310 nan 0.000 0.459 109 E N 1.242 121.549 120.200 0.179 0.000 2.110 109 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 109 E C 2.085 178.792 176.600 0.178 0.000 0.988 109 E CA 1.012 57.523 56.400 0.184 0.000 0.804 109 E CB -0.214 29.613 29.700 0.210 0.000 0.745 109 E HN 0.477 nan 8.360 nan 0.000 0.458 110 A N 0.950 123.862 122.820 0.152 0.000 1.930 110 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 110 A C 2.128 179.793 177.584 0.135 0.000 1.175 110 A CA 0.996 53.101 52.037 0.114 0.000 0.627 110 A CB -0.462 18.569 19.000 0.050 0.000 0.815 110 A HN 0.305 nan 8.150 nan 0.000 0.443 111 I N -0.322 120.325 120.570 0.129 0.000 2.202 111 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 111 I C 2.262 178.446 176.117 0.112 0.000 1.091 111 I CA 1.245 62.619 61.300 0.123 0.000 1.368 111 I CB -0.269 37.812 38.000 0.136 0.000 1.058 111 I HN 0.288 nan 8.210 nan 0.000 0.410 112 I N 0.007 120.677 120.570 0.167 0.000 2.226 112 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 112 I C 2.648 178.878 176.117 0.188 0.000 1.100 112 I CA 1.622 63.056 61.300 0.224 0.000 1.374 112 I CB -0.575 37.601 38.000 0.293 0.000 1.057 112 I HN 0.318 nan 8.210 nan 0.000 0.413 113 H N 0.613 119.745 119.070 0.102 0.000 2.321 113 H HA -0.143 4.413 4.556 -0.001 0.000 0.300 113 H C 2.150 177.521 175.328 0.072 0.000 1.087 113 H CA 2.060 58.163 56.048 0.093 0.000 1.319 113 H CB -0.013 29.783 29.762 0.056 0.000 1.379 113 H HN 0.035 nan 8.280 nan 0.000 0.501 114 V N 0.771 120.751 119.914 0.111 0.000 2.358 114 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 114 V C 2.610 178.651 176.094 -0.088 0.000 1.047 114 V CA 1.691 64.000 62.300 0.016 0.000 1.035 114 V CB -0.531 31.326 31.823 0.058 0.000 0.658 114 V HN 0.435 nan 8.190 nan 0.000 0.452 115 L N -0.483 120.639 121.223 -0.168 0.000 2.093 115 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 115 L C 2.584 179.225 176.870 -0.382 0.000 1.085 115 L CA 2.056 56.673 54.840 -0.371 0.000 0.755 115 L CB -0.891 40.559 42.059 -1.015 0.000 0.904 115 L HN 0.447 nan 8.230 nan 0.000 0.435 116 H N 0.029 118.898 119.070 -0.335 0.000 2.353 116 H HA -0.123 4.434 4.556 0.000 0.000 0.300 116 H C 2.388 177.666 175.328 -0.084 0.000 1.090 116 H CA 1.904 57.965 56.048 0.021 0.000 1.327 116 H CB 0.189 30.020 29.762 0.114 0.000 1.383 116 H HN 0.138 nan 8.280 nan 0.000 0.508 117 S N -0.089 115.491 115.700 -0.200 0.000 2.371 117 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 117 S C 2.030 176.471 174.600 -0.265 0.000 1.029 117 S CA 1.185 59.233 58.200 -0.252 0.000 0.978 117 S CB -0.007 63.054 63.200 -0.232 0.000 0.833 117 S HN 0.458 nan 8.310 nan 0.000 0.466 118 R N 0.112 120.425 120.500 -0.312 0.000 2.200 118 R HA 0.123 4.463 4.340 -0.001 0.000 0.208 118 R C 0.189 176.057 176.300 -0.720 0.000 1.033 118 R CA 0.733 56.525 56.100 -0.514 0.000 1.000 118 R CB 0.092 30.015 30.300 -0.629 0.000 0.906 118 R HN 0.427 nan 8.270 nan 0.000 0.462 119 H N -0.058 118.953 119.070 -0.099 0.000 2.624 119 H HA 0.172 4.727 4.556 -0.001 0.000 0.233 119 H C -1.917 173.417 175.328 0.011 0.000 1.376 119 H CA -1.699 54.323 56.048 -0.043 0.000 1.137 119 H CB 0.968 30.705 29.762 -0.041 0.000 1.867 119 H HN 0.073 nan 8.280 nan 0.000 0.547 120 P HA -0.147 nan 4.420 nan 0.000 0.216 120 P C 1.753 179.101 177.300 0.079 0.000 1.150 120 P CA 1.400 64.494 63.100 -0.010 0.000 0.843 120 P CB 0.005 31.637 31.700 -0.113 0.000 0.787 121 G N -0.643 108.206 108.800 0.080 0.000 2.471 121 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 121 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 121 G C 1.180 176.168 174.900 0.147 0.000 1.125 121 G CA 0.438 45.594 45.100 0.094 0.000 0.775 121 G HN 0.369 nan 8.290 nan 0.000 0.548 122 N N -1.277 117.549 118.700 0.209 0.000 2.204 122 N HA 0.254 4.994 4.740 -0.001 0.000 0.219 122 N C -0.693 175.032 175.510 0.358 0.000 1.151 122 N CA -0.333 52.877 53.050 0.266 0.000 0.867 122 N CB 0.516 39.135 38.487 0.220 0.000 1.043 122 N HN 0.166 nan 8.380 nan 0.000 0.516 123 F N 0.910 120.926 119.950 0.110 0.000 2.576 123 F HA 0.455 4.982 4.527 -0.001 0.000 0.365 123 F C 0.724 176.592 175.800 0.113 0.000 1.506 123 F CA -0.889 57.181 58.000 0.117 0.000 1.113 123 F CB -0.038 39.047 39.000 0.142 0.000 1.293 123 F HN -0.140 nan 8.300 nan 0.000 0.540 124 G N 0.449 109.264 108.800 0.026 0.000 2.570 124 G HA2 0.361 4.320 3.960 -0.001 0.000 0.276 124 G HA3 0.361 4.320 3.960 -0.001 0.000 0.276 124 G C 1.117 175.939 174.900 -0.130 0.000 1.346 124 G CA 0.011 45.104 45.100 -0.012 0.000 1.034 124 G HN 0.498 nan 8.290 nan 0.000 0.512 125 A N -0.554 122.217 122.820 -0.081 0.000 1.892 125 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 125 A C 2.034 179.530 177.584 -0.146 0.000 1.188 125 A CA 2.372 54.344 52.037 -0.108 0.000 0.631 125 A CB -0.585 18.381 19.000 -0.057 0.000 0.822 125 A HN 0.541 nan 8.150 nan 0.000 0.447 126 D N -0.080 120.254 120.400 -0.111 0.000 2.117 126 D HA -0.045 4.595 4.640 -0.001 0.000 0.197 126 D C 2.248 178.462 176.300 -0.144 0.000 0.987 126 D CA 1.557 55.493 54.000 -0.106 0.000 0.829 126 D CB -0.509 40.250 40.800 -0.069 0.000 0.961 126 D HN 0.436 nan 8.370 nan 0.000 0.460 127 A N 0.762 123.479 122.820 -0.171 0.000 1.933 127 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 127 A C 2.145 179.485 177.584 -0.407 0.000 1.175 127 A CA 1.771 53.696 52.037 -0.188 0.000 0.628 127 A CB -0.678 18.270 19.000 -0.087 0.000 0.814 127 A HN 0.256 nan 8.150 nan 0.000 0.444 128 Q N -0.623 118.746 119.800 -0.718 0.000 2.119 128 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 128 Q C 2.021 177.852 176.000 -0.282 0.000 0.972 128 Q CA 1.473 56.790 55.803 -0.810 0.000 0.847 128 Q CB -0.499 27.802 28.738 -0.729 0.000 0.903 128 Q HN 0.565 nan 8.270 nan 0.000 0.433 129 G N 0.348 109.021 108.800 -0.212 0.000 2.418 129 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 129 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 129 G C 1.448 176.277 174.900 -0.118 0.000 1.158 129 G CA 0.845 45.869 45.100 -0.127 0.000 0.771 129 G HN 0.491 nan 8.290 nan 0.000 0.545 130 A N 0.207 122.948 122.820 -0.133 0.000 1.902 130 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 130 A C 2.316 179.829 177.584 -0.118 0.000 1.181 130 A CA 2.244 54.193 52.037 -0.146 0.000 0.623 130 A CB -0.357 18.567 19.000 -0.128 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 M N 0.514 120.099 119.600 -0.025 0.000 2.132 131 M HA -0.108 4.372 4.480 -0.001 0.000 0.263 131 M C 1.678 178.006 176.300 0.047 0.000 1.065 131 M CA 2.179 57.527 55.300 0.080 0.000 1.122 131 M CB -0.817 31.977 32.600 0.323 0.000 1.365 131 M HN 0.498 nan 8.290 nan 0.000 0.411 132 N N 0.021 118.739 118.700 0.029 0.000 2.120 132 N HA -0.206 4.534 4.740 -0.001 0.000 0.188 132 N C 1.724 177.230 175.510 -0.007 0.000 1.024 132 N CA 1.744 54.812 53.050 0.030 0.000 0.852 132 N CB -0.206 38.289 38.487 0.013 0.000 1.003 132 N HN 0.478 nan 8.380 nan 0.000 0.424 133 K N -0.483 119.880 120.400 -0.062 0.000 2.097 133 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 133 K C 1.845 178.381 176.600 -0.106 0.000 1.050 133 K CA 1.122 57.351 56.287 -0.096 0.000 0.938 133 K CB -0.227 32.179 32.500 -0.158 0.000 0.718 133 K HN 0.271 nan 8.250 nan 0.000 0.442 134 A N 1.022 123.754 122.820 -0.147 0.000 1.902 134 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 134 A C 2.030 179.647 177.584 0.055 0.000 1.181 134 A CA 1.209 53.182 52.037 -0.107 0.000 0.623 134 A CB -0.514 18.417 19.000 -0.115 0.000 0.818 134 A HN 0.285 nan 8.150 nan 0.000 0.443 135 L N -0.859 120.395 121.223 0.052 0.000 2.156 135 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 135 L C 2.502 179.470 176.870 0.162 0.000 1.095 135 L CA 1.097 56.010 54.840 0.122 0.000 0.770 135 L CB -0.509 41.608 42.059 0.096 0.000 0.914 135 L HN 0.458 nan 8.230 nan 0.000 0.439 136 E N 0.148 120.397 120.200 0.082 0.000 2.072 136 E HA -0.239 4.111 4.350 -0.001 0.000 0.191 136 E C 2.107 178.737 176.600 0.050 0.000 0.985 136 E CA 0.985 57.415 56.400 0.051 0.000 0.801 136 E CB -0.100 29.610 29.700 0.017 0.000 0.750 136 E HN 0.255 nan 8.360 nan 0.000 0.452 137 L N 0.834 122.103 121.223 0.077 0.000 2.017 137 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 137 L C 2.166 179.118 176.870 0.136 0.000 1.073 137 L CA 1.585 56.491 54.840 0.110 0.000 0.745 137 L CB -0.675 41.484 42.059 0.166 0.000 0.894 137 L HN 0.072 nan 8.230 nan 0.000 0.432 138 F N 0.690 120.639 119.950 -0.002 0.000 2.065 138 F HA -0.255 4.273 4.527 0.000 0.000 0.298 138 F C 2.550 178.271 175.800 -0.130 0.000 1.112 138 F CA 2.008 59.939 58.000 -0.114 0.000 1.212 138 F CB -0.415 38.514 39.000 -0.119 0.000 0.975 138 F HN 0.047 nan 8.300 nan 0.000 0.476 139 R N 0.288 120.652 120.500 -0.227 0.000 2.081 139 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 139 R C 2.395 178.520 176.300 -0.292 0.000 1.131 139 R CA 1.639 57.530 56.100 -0.348 0.000 0.960 139 R CB -0.546 29.680 30.300 -0.122 0.000 0.856 139 R HN 0.341 nan 8.270 nan 0.000 0.436 140 K N 0.874 121.179 120.400 -0.158 0.000 2.057 140 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 140 K C 1.252 177.770 176.600 -0.137 0.000 1.049 140 K CA 1.851 58.068 56.287 -0.116 0.000 0.931 140 K CB 0.065 32.536 32.500 -0.048 0.000 0.714 140 K HN 0.001 nan 8.250 nan 0.000 0.440 141 D N 0.690 121.010 120.400 -0.134 0.000 2.178 141 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 141 D C 1.870 178.036 176.300 -0.224 0.000 0.974 141 D CA 0.663 54.599 54.000 -0.106 0.000 0.841 141 D CB 0.061 40.878 40.800 0.029 0.000 0.953 141 D HN 0.206 nan 8.370 nan 0.000 0.478 142 I N 0.966 121.276 120.570 -0.434 0.000 2.286 142 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 142 I C 2.343 178.135 176.117 -0.543 0.000 1.104 142 I CA 0.605 61.566 61.300 -0.565 0.000 1.397 142 I CB -0.827 36.637 38.000 -0.893 0.000 1.072 142 I HN -0.107 nan 8.210 nan 0.000 0.417 143 A N 0.919 123.469 122.820 -0.449 0.000 1.908 143 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 143 A C 2.544 180.074 177.584 -0.090 0.000 1.181 143 A CA 1.965 53.836 52.037 -0.278 0.000 0.627 143 A CB -0.680 18.208 19.000 -0.186 0.000 0.818 143 A HN 0.427 nan 8.150 nan 0.000 0.445 144 A N -0.747 122.019 122.820 -0.089 0.000 1.930 144 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 144 A C 2.064 179.656 177.584 0.014 0.000 1.175 144 A CA 2.105 54.126 52.037 -0.027 0.000 0.627 144 A CB -0.317 18.666 19.000 -0.029 0.000 0.815 144 A HN 0.380 nan 8.150 nan 0.000 0.443 145 K N -1.214 119.187 120.400 0.002 0.000 2.097 145 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 145 K C 1.720 178.431 176.600 0.184 0.000 1.050 145 K CA 1.026 57.351 56.287 0.063 0.000 0.938 145 K CB -0.519 32.002 32.500 0.034 0.000 0.718 145 K HN 0.504 nan 8.250 nan 0.000 0.442 146 Y N 1.330 121.638 120.300 0.014 0.000 2.128 146 Y HA -0.229 4.319 4.550 -0.002 0.000 0.284 146 Y C 2.195 178.129 175.900 0.056 0.000 1.154 146 Y CA 1.240 59.387 58.100 0.078 0.000 1.149 146 Y CB -0.591 37.932 38.460 0.105 0.000 0.976 146 Y HN 0.087 nan 8.280 nan 0.000 0.505 147 K N 0.510 121.018 120.400 0.180 0.000 2.032 147 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 147 K C 1.850 178.487 176.600 0.062 0.000 1.048 147 K CA 1.962 58.296 56.287 0.079 0.000 0.927 147 K CB -0.143 32.382 32.500 0.041 0.000 0.712 147 K HN 0.366 nan 8.250 nan 0.000 0.441 148 E N 0.389 120.628 120.200 0.065 0.000 2.153 148 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 148 E C 1.832 178.460 176.600 0.047 0.000 0.988 148 E CA 1.042 57.470 56.400 0.046 0.000 0.811 148 E CB -0.006 29.720 29.700 0.042 0.000 0.746 148 E HN 0.340 nan 8.360 nan 0.000 0.466 149 L N -0.654 120.609 121.223 0.068 0.000 2.554 149 L HA 0.124 4.464 4.340 -0.001 0.000 0.226 149 L C 1.331 178.223 176.870 0.036 0.000 1.137 149 L CA 0.413 55.282 54.840 0.047 0.000 0.863 149 L CB 0.071 42.162 42.059 0.053 0.000 0.985 149 L HN 0.305 nan 8.230 nan 0.000 0.451 150 G N -0.981 107.848 108.800 0.048 0.000 2.131 150 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.223 150 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.223 150 G C 0.239 175.177 174.900 0.063 0.000 0.990 150 G CA 0.359 45.480 45.100 0.036 0.000 0.671 150 G HN 0.333 nan 8.290 nan 0.000 0.521 151 Y N -0.372 119.868 120.300 -0.100 0.000 2.569 151 Y HA 0.348 4.900 4.550 0.003 0.000 0.278 151 Y C 1.757 177.590 175.900 -0.112 0.000 1.130 151 Y CA 1.446 59.444 58.100 -0.169 0.000 1.280 151 Y CB 0.150 38.393 38.460 -0.361 0.000 1.379 151 Y HN 0.168 nan 8.280 nan 0.000 0.508 152 Q N 1.664 121.388 119.800 -0.126 0.000 2.405 152 Q HA -0.165 4.174 4.340 -0.001 0.000 0.265 152 Q C 0.270 176.026 176.000 -0.405 0.000 1.096 152 Q CA 0.926 56.669 55.803 -0.099 0.000 0.982 152 Q CB -1.742 26.959 28.738 -0.062 0.000 1.426 152 Q HN 0.709 nan 8.270 nan 0.000 0.527 153 G N 0.000 108.053 108.800 -1.244 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.400 45.100 -1.166 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925