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 1mlh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTAL 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 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 0 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 1 V N 1.947 121.847 119.914 -0.024 0.000 2.569 1 V HA 0.515 4.634 4.120 -0.000 0.000 0.301 1 V C -0.886 175.175 176.094 -0.055 0.000 1.044 1 V CA -0.573 61.719 62.300 -0.013 0.000 0.874 1 V CB 1.919 33.742 31.823 0.001 0.000 1.002 1 V HN 0.693 nan 8.190 nan 0.000 0.424 2 L N 3.819 124.984 121.223 -0.097 0.000 2.375 2 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 2 L C 0.975 177.776 176.870 -0.115 0.000 1.107 2 L CA 0.736 55.399 54.840 -0.294 0.000 0.806 2 L CB 1.751 43.235 42.059 -0.958 0.000 1.146 2 L HN 0.911 nan 8.230 nan 0.000 0.447 3 S N 0.654 116.283 115.700 -0.118 0.000 2.624 3 S HA 0.159 4.628 4.470 -0.000 0.000 0.263 3 S C 0.936 175.593 174.600 0.096 0.000 1.287 3 S CA -0.156 58.047 58.200 0.004 0.000 0.990 3 S CB 0.855 64.043 63.200 -0.020 0.000 0.950 3 S HN 0.644 nan 8.310 nan 0.000 0.561 4 E N 1.191 121.486 120.200 0.159 0.000 2.150 4 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 4 E C 1.981 178.675 176.600 0.158 0.000 0.985 4 E CA 1.567 58.105 56.400 0.231 0.000 0.814 4 E CB -1.121 28.669 29.700 0.149 0.000 0.752 4 E HN 0.848 nan 8.360 nan 0.000 0.466 5 G N 0.179 109.020 108.800 0.069 0.000 2.432 5 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 5 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 5 G C 1.365 176.271 174.900 0.009 0.000 1.135 5 G CA 0.812 45.933 45.100 0.035 0.000 0.767 5 G HN 0.348 nan 8.290 nan 0.000 0.550 6 E N -0.638 119.531 120.200 -0.052 0.000 2.112 6 E HA -0.066 4.283 4.350 -0.000 0.000 0.190 6 E C 2.140 178.658 176.600 -0.137 0.000 0.979 6 E CA 0.369 56.679 56.400 -0.150 0.000 0.814 6 E CB -0.145 29.383 29.700 -0.287 0.000 0.762 6 E HN 0.697 nan 8.360 nan 0.000 0.460 7 W N 1.712 123.020 121.300 0.013 0.000 2.358 7 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 7 W C 2.466 179.008 176.519 0.037 0.000 1.208 7 W CA 0.629 57.984 57.345 0.018 0.000 1.274 7 W CB 0.025 29.492 29.460 0.012 0.000 1.138 7 W HN 0.103 nan 8.180 nan 0.000 0.515 8 Q N 0.238 120.194 119.800 0.259 0.000 2.061 8 Q HA -0.240 4.099 4.340 -0.000 0.000 0.204 8 Q C 2.210 178.317 176.000 0.178 0.000 0.984 8 Q CA 1.798 57.712 55.803 0.185 0.000 0.846 8 Q CB -0.747 28.057 28.738 0.111 0.000 0.902 8 Q HN 0.392 nan 8.270 nan 0.000 0.421 9 L N -0.083 121.212 121.223 0.120 0.000 2.079 9 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 9 L C 2.356 179.347 176.870 0.202 0.000 1.081 9 L CA 0.811 55.725 54.840 0.124 0.000 0.752 9 L CB -0.446 41.640 42.059 0.045 0.000 0.896 9 L HN 0.119 nan 8.230 nan 0.000 0.433 10 V N -0.141 119.887 119.914 0.190 0.000 2.358 10 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 10 V C 2.212 178.472 176.094 0.276 0.000 1.047 10 V CA 1.458 63.896 62.300 0.230 0.000 1.035 10 V CB -0.242 31.706 31.823 0.209 0.000 0.658 10 V HN 0.363 nan 8.190 nan 0.000 0.452 11 L N -0.688 120.700 121.223 0.276 0.000 2.418 11 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 11 L C 2.403 179.414 176.870 0.234 0.000 1.125 11 L CA 1.031 56.021 54.840 0.249 0.000 0.835 11 L CB -0.578 41.599 42.059 0.197 0.000 0.953 11 L HN 0.472 nan 8.230 nan 0.000 0.454 12 H N -0.751 118.400 119.070 0.135 0.000 2.403 12 H HA -0.099 4.457 4.556 -0.001 0.000 0.298 12 H C 2.065 177.427 175.328 0.056 0.000 1.059 12 H CA 1.449 57.549 56.048 0.086 0.000 1.363 12 H CB 0.306 30.113 29.762 0.074 0.000 1.410 12 H HN 0.032 nan 8.280 nan 0.000 0.528 13 V N 0.125 120.103 119.914 0.106 0.000 2.591 13 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 13 V C 2.010 178.019 176.094 -0.141 0.000 1.053 13 V CA 1.336 63.603 62.300 -0.055 0.000 1.068 13 V CB -0.518 31.398 31.823 0.154 0.000 0.689 13 V HN 0.701 nan 8.190 nan 0.000 0.462 14 W N 0.559 121.778 121.300 -0.135 0.000 2.374 14 W HA -0.197 4.463 4.660 -0.000 0.000 0.288 14 W C 2.239 178.636 176.519 -0.205 0.000 1.218 14 W CA 1.586 58.834 57.345 -0.162 0.000 1.245 14 W CB -0.194 29.224 29.460 -0.070 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 A N 0.629 123.393 122.820 -0.093 0.000 2.019 15 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 15 A C 1.936 179.338 177.584 -0.302 0.000 1.164 15 A CA 1.484 53.419 52.037 -0.170 0.000 0.644 15 A CB -0.491 18.436 19.000 -0.122 0.000 0.805 15 A HN 0.078 nan 8.150 nan 0.000 0.449 16 K N -0.268 119.885 120.400 -0.411 0.000 2.062 16 K HA 0.015 4.334 4.320 -0.000 0.000 0.205 16 K C 1.946 178.238 176.600 -0.512 0.000 1.051 16 K CA 1.143 57.172 56.287 -0.430 0.000 0.941 16 K CB -1.137 30.991 32.500 -0.619 0.000 0.719 16 K HN 0.326 nan 8.250 nan 0.000 0.440 17 V N 2.275 121.690 119.914 -0.831 0.000 2.332 17 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 17 V C 2.062 177.633 176.094 -0.872 0.000 1.055 17 V CA 1.788 63.341 62.300 -1.245 0.000 1.038 17 V CB -0.499 30.409 31.823 -1.525 0.000 0.651 17 V HN 0.393 nan 8.190 nan 0.000 0.450 18 E N 0.110 119.899 120.200 -0.685 0.000 2.333 18 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 18 E C 2.219 178.685 176.600 -0.223 0.000 1.007 18 E CA 0.986 57.150 56.400 -0.394 0.000 0.845 18 E CB -0.277 29.264 29.700 -0.266 0.000 0.766 18 E HN 0.640 nan 8.360 nan 0.000 0.507 19 A N 1.376 124.081 122.820 -0.191 0.000 2.019 19 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 19 A C 1.097 178.656 177.584 -0.041 0.000 1.164 19 A CA 1.221 53.207 52.037 -0.086 0.000 0.644 19 A CB 0.207 19.181 19.000 -0.045 0.000 0.805 19 A HN 0.111 nan 8.150 nan 0.000 0.449 20 D N -1.345 119.046 120.400 -0.015 0.000 2.586 20 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 20 D C 0.665 177.021 176.300 0.093 0.000 1.248 20 D CA -0.277 53.757 54.000 0.057 0.000 0.843 20 D CB 0.568 41.429 40.800 0.103 0.000 1.332 20 D HN -0.112 nan 8.370 nan 0.000 0.523 21 V N 2.003 121.899 119.914 -0.029 0.000 2.307 21 V HA -0.152 3.967 4.120 -0.000 0.000 0.245 21 V C 2.608 178.704 176.094 0.003 0.000 1.045 21 V CA 2.127 64.390 62.300 -0.062 0.000 1.024 21 V CB -0.709 31.069 31.823 -0.076 0.000 0.651 21 V HN 0.572 nan 8.190 nan 0.000 0.449 22 A N 0.650 123.470 122.820 0.000 0.000 1.908 22 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 22 A C 2.420 179.997 177.584 -0.013 0.000 1.181 22 A CA 2.134 54.166 52.037 -0.007 0.000 0.627 22 A CB -1.307 17.687 19.000 -0.010 0.000 0.818 22 A HN 0.533 nan 8.150 nan 0.000 0.445 23 G N -1.147 107.646 108.800 -0.012 0.000 2.433 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 23 G C 1.382 176.220 174.900 -0.103 0.000 1.186 23 G CA 1.349 46.405 45.100 -0.074 0.000 0.779 23 G HN 0.688 nan 8.290 nan 0.000 0.543 24 H N 0.169 119.180 119.070 -0.099 0.000 2.353 24 H HA 0.022 4.578 4.556 -0.001 0.000 0.300 24 H C 2.835 178.107 175.328 -0.093 0.000 1.090 24 H CA 1.375 57.360 56.048 -0.105 0.000 1.327 24 H CB -0.399 29.270 29.762 -0.156 0.000 1.383 24 H HN 0.368 nan 8.280 nan 0.000 0.508 25 G N -0.142 108.680 108.800 0.037 0.000 2.422 25 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.218 25 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.218 25 G C 1.602 176.469 174.900 -0.055 0.000 1.146 25 G CA 0.809 45.902 45.100 -0.012 0.000 0.769 25 G HN 0.409 nan 8.290 nan 0.000 0.547 26 Q N -0.132 119.629 119.800 -0.065 0.000 2.046 26 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 26 Q C 2.122 178.062 176.000 -0.100 0.000 0.975 26 Q CA 1.510 57.258 55.803 -0.091 0.000 0.836 26 Q CB -0.052 28.637 28.738 -0.082 0.000 0.896 26 Q HN 0.313 nan 8.270 nan 0.000 0.428 27 D N 0.275 120.619 120.400 -0.093 0.000 2.104 27 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 27 D C 1.795 178.049 176.300 -0.076 0.000 0.994 27 D CA 1.204 55.152 54.000 -0.087 0.000 0.830 27 D CB -0.170 40.567 40.800 -0.104 0.000 0.959 27 D HN 0.310 nan 8.370 nan 0.000 0.452 28 I N 0.249 120.783 120.570 -0.060 0.000 2.179 28 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 28 I C 2.382 178.396 176.117 -0.172 0.000 1.088 28 I CA 0.754 62.019 61.300 -0.059 0.000 1.357 28 I CB -0.141 37.858 38.000 -0.003 0.000 1.051 28 I HN 0.011 nan 8.210 nan 0.000 0.409 29 L N 0.143 121.214 121.223 -0.253 0.000 2.141 29 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 29 L C 2.466 178.916 176.870 -0.701 0.000 1.094 29 L CA 1.285 55.780 54.840 -0.575 0.000 0.763 29 L CB -0.322 41.453 42.059 -0.472 0.000 0.908 29 L HN 0.258 nan 8.230 nan 0.000 0.437 30 I N -0.587 119.811 120.570 -0.286 0.000 2.202 30 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 30 I C 2.783 178.831 176.117 -0.115 0.000 1.091 30 I CA 0.678 61.912 61.300 -0.110 0.000 1.368 30 I CB -0.238 37.727 38.000 -0.058 0.000 1.058 30 I HN 0.233 nan 8.210 nan 0.000 0.410 31 R N 1.672 122.089 120.500 -0.139 0.000 2.091 31 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 31 R C 2.095 178.321 176.300 -0.123 0.000 1.136 31 R CA 1.803 57.822 56.100 -0.134 0.000 0.959 31 R CB -1.186 29.046 30.300 -0.114 0.000 0.856 31 R HN 0.294 nan 8.270 nan 0.000 0.437 32 L N -0.144 120.975 121.223 -0.174 0.000 1.994 32 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 32 L C 1.983 178.865 176.870 0.019 0.000 1.071 32 L CA 1.850 56.627 54.840 -0.106 0.000 0.745 32 L CB -0.776 41.126 42.059 -0.261 0.000 0.892 32 L HN 0.128 nan 8.230 nan 0.000 0.431 33 F N 0.309 120.248 119.950 -0.019 0.000 2.171 33 F HA -0.146 4.380 4.527 -0.001 0.000 0.300 33 F C 2.385 178.140 175.800 -0.075 0.000 1.090 33 F CA 1.265 59.241 58.000 -0.041 0.000 1.293 33 F CB -1.125 37.832 39.000 -0.072 0.000 1.013 33 F HN 0.119 nan 8.300 nan 0.000 0.486 34 K N -0.230 120.229 120.400 0.098 0.000 2.025 34 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 34 K C 2.318 178.853 176.600 -0.108 0.000 1.049 34 K CA 1.530 57.809 56.287 -0.015 0.000 0.933 34 K CB -0.549 31.919 32.500 -0.054 0.000 0.714 34 K HN 0.068 nan 8.250 nan 0.000 0.438 35 S N 0.079 115.674 115.700 -0.175 0.000 2.356 35 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 35 S C 0.558 174.755 174.600 -0.672 0.000 1.032 35 S CA 0.962 58.920 58.200 -0.404 0.000 1.005 35 S CB -0.119 62.845 63.200 -0.394 0.000 0.867 35 S HN 0.328 nan 8.310 nan 0.000 0.449 36 H N -0.298 118.658 119.070 -0.191 0.000 2.675 36 H HA 0.255 4.811 4.556 -0.001 0.000 0.258 36 H C -2.384 172.897 175.328 -0.078 0.000 1.271 36 H CA -1.722 54.171 56.048 -0.258 0.000 1.462 36 H CB 1.182 30.605 29.762 -0.564 0.000 1.467 36 H HN 0.188 nan 8.280 nan 0.000 0.501 37 P HA -0.142 nan 4.420 nan 0.000 0.226 37 P C 1.668 179.006 177.300 0.063 0.000 1.153 37 P CA 0.826 63.953 63.100 0.044 0.000 0.777 37 P CB 0.411 32.109 31.700 -0.004 0.000 0.794 38 E N -0.052 120.192 120.200 0.073 0.000 2.268 38 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 38 E C 1.321 177.992 176.600 0.117 0.000 0.995 38 E CA 1.857 58.326 56.400 0.115 0.000 0.836 38 E CB -1.535 28.269 29.700 0.174 0.000 0.763 38 E HN 0.295 nan 8.360 nan 0.000 0.491 39 T N -0.382 114.198 114.554 0.044 0.000 2.995 39 T HA -0.076 4.273 4.350 -0.000 0.000 0.269 39 T C 1.905 176.845 174.700 0.401 0.000 1.091 39 T CA 0.741 62.901 62.100 0.100 0.000 1.128 39 T CB -0.262 68.660 68.868 0.090 0.000 0.891 39 T HN 0.110 nan 8.240 nan 0.000 0.492 40 L N 1.497 122.853 121.223 0.222 0.000 2.201 40 L HA 0.129 4.468 4.340 -0.000 0.000 0.212 40 L C 2.270 179.212 176.870 0.120 0.000 1.105 40 L CA 1.513 56.316 54.840 -0.061 0.000 0.775 40 L CB -0.723 41.098 42.059 -0.397 0.000 0.913 40 L HN 0.287 nan 8.230 nan 0.000 0.440 41 E N -0.764 119.521 120.200 0.141 0.000 2.338 41 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 41 E C 1.582 178.271 176.600 0.148 0.000 1.007 41 E CA 0.376 56.852 56.400 0.127 0.000 0.849 41 E CB 0.060 29.836 29.700 0.128 0.000 0.774 41 E HN 0.435 nan 8.360 nan 0.000 0.506 42 K N 0.137 120.662 120.400 0.209 0.000 2.296 42 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 42 K C 0.150 176.691 176.600 -0.100 0.000 1.048 42 K CA 0.375 56.697 56.287 0.058 0.000 0.966 42 K CB 0.098 32.627 32.500 0.048 0.000 0.754 42 K HN 0.044 nan 8.250 nan 0.000 0.466 43 F N 1.927 121.878 119.950 0.002 0.000 2.375 43 F HA 0.097 4.624 4.527 -0.001 0.000 0.362 43 F C 1.235 176.924 175.800 -0.185 0.000 1.129 43 F CA -0.447 57.479 58.000 -0.124 0.000 1.154 43 F CB 0.898 39.866 39.000 -0.054 0.000 1.205 43 F HN -0.130 nan 8.300 nan 0.000 0.513 44 D N 1.729 122.088 120.400 -0.069 0.000 2.224 44 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 44 D C 2.255 178.481 176.300 -0.124 0.000 0.965 44 D CA 0.967 54.924 54.000 -0.072 0.000 0.852 44 D CB 0.032 40.786 40.800 -0.076 0.000 0.947 44 D HN 0.509 nan 8.370 nan 0.000 0.494 45 R N -0.681 119.638 120.500 -0.303 0.000 2.092 45 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 45 R C 1.181 177.270 176.300 -0.353 0.000 1.119 45 R CA 1.001 56.828 56.100 -0.455 0.000 0.970 45 R CB 0.069 29.810 30.300 -0.932 0.000 0.864 45 R HN 0.118 nan 8.270 nan 0.000 0.440 46 F N 0.196 120.227 119.950 0.134 0.000 2.706 46 F HA 0.171 4.697 4.527 -0.001 0.000 0.308 46 F C 1.394 177.117 175.800 -0.128 0.000 1.095 46 F CA -0.145 57.841 58.000 -0.022 0.000 1.244 46 F CB 0.018 38.871 39.000 -0.245 0.000 1.063 46 F HN -0.055 nan 8.300 nan 0.000 0.582 47 K N 0.809 121.258 120.400 0.082 0.000 2.520 47 K HA -0.193 4.127 4.320 -0.000 0.000 0.197 47 K C 1.525 178.130 176.600 0.008 0.000 1.043 47 K CA 1.794 58.088 56.287 0.013 0.000 0.944 47 K CB -0.812 31.715 32.500 0.046 0.000 0.770 47 K HN 0.404 nan 8.250 nan 0.000 0.480 48 H N 0.969 120.031 119.070 -0.012 0.000 2.512 48 H HA 0.128 4.683 4.556 -0.001 0.000 0.279 48 H C 0.535 175.856 175.328 -0.013 0.000 0.999 48 H CA -0.288 55.754 56.048 -0.010 0.000 1.283 48 H CB -0.625 29.137 29.762 -0.001 0.000 1.421 48 H HN 0.085 nan 8.280 nan 0.000 0.554 49 L N 2.191 122.987 121.223 -0.712 0.000 2.628 49 L HA -0.056 4.284 4.340 -0.000 0.000 0.274 49 L C 1.193 177.934 176.870 -0.216 0.000 1.209 49 L CA 0.393 54.964 54.840 -0.450 0.000 0.930 49 L CB 0.579 42.401 42.059 -0.394 0.000 1.183 49 L HN 0.203 nan 8.230 nan 0.000 0.492 50 K N 0.997 121.320 120.400 -0.129 0.000 2.276 50 K HA 0.078 4.397 4.320 -0.000 0.000 0.198 50 K C 0.722 177.282 176.600 -0.066 0.000 1.052 50 K CA 0.641 56.882 56.287 -0.077 0.000 0.984 50 K CB 0.459 32.935 32.500 -0.040 0.000 0.836 50 K HN 0.820 nan 8.250 nan 0.000 0.490 51 T N -2.465 112.051 114.554 -0.063 0.000 2.858 51 T HA 0.197 4.547 4.350 -0.000 0.000 0.285 51 T C 0.794 175.465 174.700 -0.048 0.000 1.052 51 T CA -0.894 61.178 62.100 -0.047 0.000 1.009 51 T CB 2.050 70.897 68.868 -0.035 0.000 1.241 51 T HN 0.058 nan 8.240 nan 0.000 0.542 52 E N -0.075 120.104 120.200 -0.036 0.000 2.208 52 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 52 E C 2.109 178.687 176.600 -0.036 0.000 0.988 52 E CA 0.908 57.289 56.400 -0.032 0.000 0.828 52 E CB -0.438 29.244 29.700 -0.029 0.000 0.763 52 E HN 0.724 nan 8.360 nan 0.000 0.478 53 A N 0.937 123.737 122.820 -0.034 0.000 1.929 53 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 53 A C 1.906 179.470 177.584 -0.034 0.000 1.176 53 A CA 1.319 53.337 52.037 -0.031 0.000 0.628 53 A CB -0.334 18.651 19.000 -0.025 0.000 0.816 53 A HN 0.288 nan 8.150 nan 0.000 0.444 54 E N -0.650 119.526 120.200 -0.041 0.000 2.047 54 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 54 E C 2.078 178.642 176.600 -0.061 0.000 0.987 54 E CA 1.372 57.745 56.400 -0.045 0.000 0.799 54 E CB -0.237 29.426 29.700 -0.062 0.000 0.752 54 E HN 0.638 nan 8.360 nan 0.000 0.449 55 M N 0.531 120.086 119.600 -0.075 0.000 2.082 55 M HA -0.255 4.224 4.480 -0.000 0.000 0.258 55 M C 2.155 178.410 176.300 -0.075 0.000 1.069 55 M CA 1.678 56.927 55.300 -0.085 0.000 1.102 55 M CB -0.234 32.338 32.600 -0.047 0.000 1.336 55 M HN -0.052 nan 8.290 nan 0.000 0.404 56 K N -0.018 120.349 120.400 -0.056 0.000 2.103 56 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 56 K C 1.726 178.299 176.600 -0.045 0.000 1.048 56 K CA 1.431 57.687 56.287 -0.053 0.000 0.930 56 K CB -0.230 32.243 32.500 -0.044 0.000 0.716 56 K HN 0.335 nan 8.250 nan 0.000 0.444 57 A N 0.816 123.614 122.820 -0.036 0.000 2.251 57 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 57 A C 0.785 178.361 177.584 -0.012 0.000 1.187 57 A CA -0.039 51.986 52.037 -0.021 0.000 0.823 57 A CB 0.134 19.128 19.000 -0.010 0.000 0.846 57 A HN 0.125 nan 8.150 nan 0.000 0.486 58 S N -0.087 115.596 115.700 -0.029 0.000 2.416 58 S HA 0.247 4.717 4.470 -0.000 0.000 0.287 58 S C 0.922 175.516 174.600 -0.011 0.000 1.139 58 S CA -0.274 57.920 58.200 -0.009 0.000 1.058 58 S CB 0.809 63.985 63.200 -0.039 0.000 0.967 58 S HN 0.433 nan 8.310 nan 0.000 0.495 59 E N 4.101 124.318 120.200 0.028 0.000 2.077 59 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 59 E C 1.129 177.762 176.600 0.056 0.000 0.989 59 E CA 1.774 58.194 56.400 0.033 0.000 0.800 59 E CB -0.142 29.585 29.700 0.046 0.000 0.746 59 E HN 0.812 nan 8.360 nan 0.000 0.452 60 D N -0.534 119.934 120.400 0.113 0.000 2.106 60 D HA -0.189 4.450 4.640 -0.000 0.000 0.191 60 D C 1.791 178.166 176.300 0.125 0.000 0.997 60 D CA 1.047 55.174 54.000 0.211 0.000 0.834 60 D CB -0.336 40.709 40.800 0.408 0.000 0.956 60 D HN 0.141 nan 8.370 nan 0.000 0.448 61 L N 0.989 122.111 121.223 -0.169 0.000 2.043 61 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 61 L C 2.018 178.772 176.870 -0.193 0.000 1.075 61 L CA 1.911 56.415 54.840 -0.560 0.000 0.752 61 L CB -0.539 41.152 42.059 -0.614 0.000 0.891 61 L HN -0.016 nan 8.230 nan 0.000 0.432 62 K N -0.803 119.541 120.400 -0.093 0.000 2.148 62 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 62 K C 2.051 178.653 176.600 0.004 0.000 1.050 62 K CA 1.333 57.593 56.287 -0.046 0.000 0.942 62 K CB -0.038 32.441 32.500 -0.035 0.000 0.724 62 K HN 0.273 nan 8.250 nan 0.000 0.446 63 K N -0.820 119.612 120.400 0.054 0.000 2.155 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 63 K C 2.009 178.684 176.600 0.124 0.000 1.052 63 K CA 1.318 57.657 56.287 0.088 0.000 0.948 63 K CB -0.150 32.421 32.500 0.118 0.000 0.728 63 K HN 0.281 nan 8.250 nan 0.000 0.448 64 H N -0.025 119.109 119.070 0.106 0.000 2.395 64 H HA 0.024 4.579 4.556 -0.001 0.000 0.299 64 H C 1.908 177.303 175.328 0.112 0.000 1.070 64 H CA 1.648 57.798 56.048 0.170 0.000 1.356 64 H CB -0.218 29.729 29.762 0.308 0.000 1.401 64 H HN 0.197 nan 8.280 nan 0.000 0.524 65 G N -0.199 108.571 108.800 -0.050 0.000 2.432 65 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 65 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 65 G C 1.760 176.610 174.900 -0.084 0.000 1.135 65 G CA 0.977 46.022 45.100 -0.091 0.000 0.767 65 G HN 0.368 nan 8.290 nan 0.000 0.550 66 V N 0.853 120.737 119.914 -0.050 0.000 2.358 66 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 66 V C 3.146 179.222 176.094 -0.030 0.000 1.047 66 V CA 2.314 64.599 62.300 -0.024 0.000 1.035 66 V CB -0.804 31.018 31.823 -0.002 0.000 0.658 66 V HN 0.369 nan 8.190 nan 0.000 0.452 67 T N 0.438 114.957 114.554 -0.059 0.000 2.684 67 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 67 T C 2.058 176.715 174.700 -0.072 0.000 1.036 67 T CA 1.818 63.890 62.100 -0.047 0.000 1.148 67 T CB -0.463 68.386 68.868 -0.031 0.000 0.863 67 T HN 0.573 nan 8.240 nan 0.000 0.436 68 A N 1.173 123.875 122.820 -0.196 0.000 1.858 68 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 68 A C 2.364 179.949 177.584 0.002 0.000 1.190 68 A CA 1.258 53.242 52.037 -0.089 0.000 0.617 68 A CB -0.923 18.019 19.000 -0.096 0.000 0.827 68 A HN 0.457 nan 8.150 nan 0.000 0.443 69 L N -0.711 120.528 121.223 0.026 0.000 2.017 69 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 69 L C 2.840 179.814 176.870 0.174 0.000 1.073 69 L CA 1.938 56.861 54.840 0.139 0.000 0.745 69 L CB -1.094 41.039 42.059 0.124 0.000 0.894 69 L HN 0.392 nan 8.230 nan 0.000 0.432 70 T N 0.079 114.694 114.554 0.102 0.000 2.699 70 T HA -0.247 4.102 4.350 -0.000 0.000 0.268 70 T C 1.960 176.698 174.700 0.065 0.000 1.036 70 T CA 1.505 63.665 62.100 0.100 0.000 1.147 70 T CB -0.292 68.610 68.868 0.057 0.000 0.862 70 T HN 0.482 nan 8.240 nan 0.000 0.446 71 A N 1.070 123.909 122.820 0.031 0.000 1.902 71 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 71 A C 2.248 179.790 177.584 -0.070 0.000 1.181 71 A CA 1.391 53.428 52.037 0.000 0.000 0.623 71 A CB -0.765 18.244 19.000 0.015 0.000 0.818 71 A HN 0.412 nan 8.150 nan 0.000 0.443 72 L N 0.116 121.273 121.223 -0.110 0.000 2.005 72 L HA 0.014 4.353 4.340 -0.000 0.000 0.207 72 L C 2.438 179.079 176.870 -0.380 0.000 1.072 72 L CA 2.434 57.095 54.840 -0.298 0.000 0.744 72 L CB -1.271 40.617 42.059 -0.286 0.000 0.895 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 G N -0.829 107.831 108.800 -0.234 0.000 2.505 73 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 73 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 73 G C 1.575 176.349 174.900 -0.209 0.000 1.145 73 G CA 1.008 45.929 45.100 -0.298 0.000 0.761 73 G HN 0.678 nan 8.290 nan 0.000 0.571 74 A N 0.155 122.919 122.820 -0.094 0.000 2.015 74 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 74 A C 2.371 179.899 177.584 -0.092 0.000 1.163 74 A CA 1.055 53.052 52.037 -0.065 0.000 0.646 74 A CB -0.220 18.769 19.000 -0.020 0.000 0.806 74 A HN 0.413 nan 8.150 nan 0.000 0.448 75 I N -0.621 119.867 120.570 -0.136 0.000 2.333 75 I HA -0.168 4.001 4.170 -0.000 0.000 0.246 75 I C 2.220 178.272 176.117 -0.108 0.000 1.106 75 I CA 0.784 62.028 61.300 -0.094 0.000 1.411 75 I CB -0.201 37.703 38.000 -0.160 0.000 1.082 75 I HN 0.266 nan 8.210 nan 0.000 0.420 76 L N 0.446 121.523 121.223 -0.243 0.000 2.083 76 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 76 L C 2.292 178.998 176.870 -0.273 0.000 1.083 76 L CA 1.400 56.109 54.840 -0.219 0.000 0.752 76 L CB -0.535 41.279 42.059 -0.409 0.000 0.899 76 L HN 0.151 nan 8.230 nan 0.000 0.433 77 K N -0.286 119.972 120.400 -0.237 0.000 2.362 77 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 77 K C 1.853 178.315 176.600 -0.230 0.000 1.046 77 K CA 0.555 56.727 56.287 -0.192 0.000 0.952 77 K CB 0.114 32.551 32.500 -0.105 0.000 0.753 77 K HN 0.043 nan 8.250 nan 0.000 0.466 78 K N 0.884 121.151 120.400 -0.221 0.000 2.365 78 K HA -0.011 4.308 4.320 -0.000 0.000 0.199 78 K C 0.034 176.424 176.600 -0.350 0.000 1.045 78 K CA 0.553 56.730 56.287 -0.185 0.000 0.962 78 K CB 0.031 32.496 32.500 -0.057 0.000 0.759 78 K HN 0.060 nan 8.250 nan 0.000 0.469 79 K N -0.256 119.656 120.400 -0.814 0.000 3.257 79 K HA -0.243 4.077 4.320 -0.000 0.000 0.270 79 K C 0.638 176.707 176.600 -0.886 0.000 0.984 79 K CA 0.265 55.515 56.287 -1.729 0.000 0.739 79 K CB -1.881 29.751 32.500 -1.447 0.000 1.351 79 K HN 0.473 nan 8.250 nan 0.000 0.463 80 G N -0.228 108.281 108.800 -0.486 0.000 2.258 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.233 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.233 80 G C -0.126 174.299 174.900 -0.793 0.000 1.006 80 G CA 0.208 45.045 45.100 -0.439 0.000 0.620 80 G HN 0.552 nan 8.290 nan 0.000 0.511 81 H N 1.497 120.340 119.070 -0.379 0.000 2.680 81 H HA 0.283 4.839 4.556 0.000 0.000 0.224 81 H C 1.217 176.441 175.328 -0.173 0.000 1.866 81 H CA 0.698 56.591 56.048 -0.258 0.000 1.302 81 H CB -0.669 28.992 29.762 -0.168 0.000 1.709 81 H HN 0.850 nan 8.280 nan 0.000 0.537 82 H N -0.671 118.427 119.070 0.046 0.000 2.784 82 H HA 0.122 4.678 4.556 -0.001 0.000 0.273 82 H C 0.460 175.814 175.328 0.043 0.000 1.112 82 H CA -0.218 55.851 56.048 0.035 0.000 1.162 82 H CB 0.601 30.380 29.762 0.029 0.000 1.586 82 H HN 0.173 nan 8.280 nan 0.000 0.548 83 E N 2.583 122.939 120.200 0.260 0.000 2.108 83 E HA -0.247 4.103 4.350 -0.000 0.000 0.203 83 E C 2.430 179.106 176.600 0.126 0.000 1.022 83 E CA 2.012 58.528 56.400 0.193 0.000 0.823 83 E CB -0.353 29.413 29.700 0.110 0.000 0.744 83 E HN 0.613 nan 8.360 nan 0.000 0.456 84 A N 0.799 123.677 122.820 0.097 0.000 1.902 84 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 84 A C 2.023 179.648 177.584 0.069 0.000 1.181 84 A CA 1.720 53.798 52.037 0.069 0.000 0.623 84 A CB -0.506 18.525 19.000 0.051 0.000 0.818 84 A HN 0.162 nan 8.150 nan 0.000 0.443 85 E N -0.494 119.754 120.200 0.079 0.000 2.153 85 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 85 E C 1.740 178.375 176.600 0.059 0.000 0.988 85 E CA 0.738 57.176 56.400 0.063 0.000 0.811 85 E CB -0.311 29.425 29.700 0.059 0.000 0.746 85 E HN 0.461 nan 8.360 nan 0.000 0.466 86 L N 0.678 121.938 121.223 0.061 0.000 2.156 86 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 86 L C 1.700 178.596 176.870 0.042 0.000 1.095 86 L CA 1.516 56.374 54.840 0.031 0.000 0.770 86 L CB -0.124 41.930 42.059 -0.009 0.000 0.914 86 L HN -0.030 nan 8.230 nan 0.000 0.439 87 K N -0.100 120.333 120.400 0.054 0.000 2.001 87 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 87 K C -0.471 176.165 176.600 0.061 0.000 1.050 87 K CA 2.059 58.379 56.287 0.055 0.000 0.934 87 K CB -1.360 31.170 32.500 0.050 0.000 0.718 87 K HN 0.326 nan 8.250 nan 0.000 0.443 88 P HA -0.153 nan 4.420 nan 0.000 0.221 88 P C 1.374 178.737 177.300 0.106 0.000 1.150 88 P CA 1.042 64.185 63.100 0.071 0.000 0.800 88 P CB 0.106 31.847 31.700 0.068 0.000 0.787 89 L N -0.168 121.117 121.223 0.103 0.000 2.131 89 L HA 0.088 4.428 4.340 -0.000 0.000 0.206 89 L C 2.453 179.421 176.870 0.164 0.000 1.087 89 L CA 1.684 56.597 54.840 0.121 0.000 0.767 89 L CB -1.198 40.887 42.059 0.043 0.000 0.917 89 L HN -0.118 nan 8.230 nan 0.000 0.441 90 A N -1.089 121.809 122.820 0.130 0.000 1.929 90 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 90 A C 2.288 179.986 177.584 0.191 0.000 1.176 90 A CA 1.525 53.693 52.037 0.218 0.000 0.628 90 A CB -0.595 18.500 19.000 0.159 0.000 0.816 90 A HN 0.618 nan 8.150 nan 0.000 0.444 91 Q N 0.431 120.290 119.800 0.099 0.000 2.050 91 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 91 Q C 2.284 178.253 176.000 -0.051 0.000 0.980 91 Q CA 2.325 58.136 55.803 0.013 0.000 0.840 91 Q CB -0.182 28.560 28.738 0.006 0.000 0.898 91 Q HN 0.775 nan 8.270 nan 0.000 0.424 92 S N -0.905 114.801 115.700 0.011 0.000 2.387 92 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 92 S C 1.524 175.939 174.600 -0.309 0.000 1.026 92 S CA 1.165 59.264 58.200 -0.168 0.000 0.972 92 S CB -0.474 62.707 63.200 -0.031 0.000 0.814 92 S HN 0.498 nan 8.310 nan 0.000 0.477 93 H N 1.780 120.832 119.070 -0.030 0.000 2.428 93 H HA 0.431 4.986 4.556 -0.001 0.000 0.296 93 H C 2.409 177.590 175.328 -0.245 0.000 1.062 93 H CA 0.996 57.087 56.048 0.073 0.000 1.350 93 H CB -0.568 29.366 29.762 0.288 0.000 1.403 93 H HN 0.580 nan 8.280 nan 0.000 0.533 94 A N -0.649 121.960 122.820 -0.352 0.000 1.930 94 A HA -0.084 4.235 4.320 -0.000 0.000 0.215 94 A C 2.315 179.362 177.584 -0.895 0.000 1.176 94 A CA 1.880 53.291 52.037 -1.043 0.000 0.632 94 A CB -0.401 18.039 19.000 -0.933 0.000 0.819 94 A HN 0.459 nan 8.150 nan 0.000 0.445 95 T N -2.887 111.357 114.554 -0.517 0.000 2.971 95 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 95 T C 1.612 176.105 174.700 -0.346 0.000 1.022 95 T CA 1.002 62.865 62.100 -0.396 0.000 0.980 95 T CB -0.021 68.693 68.868 -0.257 0.000 1.044 95 T HN 0.406 nan 8.240 nan 0.000 0.501 96 K N -0.747 119.391 120.400 -0.438 0.000 2.225 96 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 96 K C 1.931 178.273 176.600 -0.430 0.000 1.047 96 K CA 0.326 56.341 56.287 -0.454 0.000 0.970 96 K CB 0.107 32.239 32.500 -0.613 0.000 0.939 96 K HN 0.328 nan 8.250 nan 0.000 0.472 97 H N 0.677 119.577 119.070 -0.283 0.000 2.465 97 H HA 0.158 4.713 4.556 -0.001 0.000 0.289 97 H C -0.056 175.111 175.328 -0.268 0.000 1.022 97 H CA 0.546 56.411 56.048 -0.305 0.000 1.340 97 H CB 0.223 29.719 29.762 -0.444 0.000 1.437 97 H HN 0.013 nan 8.280 nan 0.000 0.539 98 K N 0.675 120.911 120.400 -0.272 0.000 4.326 98 K HA -0.103 4.217 4.320 -0.000 0.000 0.299 98 K C -1.320 175.219 176.600 -0.101 0.000 1.005 98 K CA 0.138 56.235 56.287 -0.317 0.000 0.935 98 K CB -1.298 31.090 32.500 -0.187 0.000 1.551 98 K HN 0.177 nan 8.250 nan 0.000 0.438 99 I N 2.633 123.189 120.570 -0.023 0.000 2.354 99 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 99 I C -1.834 174.433 176.117 0.250 0.000 1.007 99 I CA -2.879 58.505 61.300 0.139 0.000 1.167 99 I CB 0.781 38.971 38.000 0.317 0.000 1.320 99 I HN 0.101 nan 8.210 nan 0.000 0.458 100 P HA 0.143 nan 4.420 nan 0.000 0.269 100 P C 1.269 178.611 177.300 0.070 0.000 1.215 100 P CA -0.333 62.783 63.100 0.027 0.000 0.780 100 P CB 1.396 32.919 31.700 -0.295 0.000 0.898 101 I N 1.492 122.111 120.570 0.082 0.000 2.194 101 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 101 I C 2.266 178.326 176.117 -0.095 0.000 1.093 101 I CA 1.926 63.205 61.300 -0.034 0.000 1.355 101 I CB -1.456 36.491 38.000 -0.088 0.000 1.046 101 I HN 0.455 nan 8.210 nan 0.000 0.413 102 K N 1.126 121.433 120.400 -0.154 0.000 2.127 102 K HA -0.248 4.071 4.320 -0.000 0.000 0.208 102 K C 2.061 178.360 176.600 -0.502 0.000 1.047 102 K CA 1.815 57.913 56.287 -0.316 0.000 0.927 102 K CB -0.571 31.781 32.500 -0.246 0.000 0.716 102 K HN 0.227 nan 8.250 nan 0.000 0.450 103 Y N 0.518 120.583 120.300 -0.392 0.000 2.314 103 Y HA 0.013 4.562 4.550 -0.001 0.000 0.293 103 Y C 1.972 177.827 175.900 -0.075 0.000 1.129 103 Y CA 0.600 58.562 58.100 -0.230 0.000 1.201 103 Y CB -0.445 38.065 38.460 0.083 0.000 0.999 103 Y HN -0.001 nan 8.280 nan 0.000 0.541 104 L N -0.513 120.780 121.223 0.116 0.000 2.201 104 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 104 L C 2.107 179.020 176.870 0.071 0.000 1.105 104 L CA 1.193 56.105 54.840 0.120 0.000 0.775 104 L CB -0.404 41.677 42.059 0.038 0.000 0.913 104 L HN 0.221 nan 8.230 nan 0.000 0.440 105 E N -0.179 119.992 120.200 -0.049 0.000 2.046 105 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 105 E C 2.169 178.817 176.600 0.079 0.000 0.982 105 E CA 0.981 57.364 56.400 -0.028 0.000 0.800 105 E CB -0.013 29.609 29.700 -0.130 0.000 0.756 105 E HN 0.293 nan 8.360 nan 0.000 0.449 106 F N 0.914 120.835 119.950 -0.048 0.000 2.102 106 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 106 F C 2.319 178.103 175.800 -0.026 0.000 1.105 106 F CA 0.651 58.537 58.000 -0.190 0.000 1.239 106 F CB -0.850 37.849 39.000 -0.502 0.000 0.991 106 F HN 0.043 nan 8.300 nan 0.000 0.474 107 I N -0.758 119.945 120.570 0.222 0.000 2.361 107 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 107 I C 2.281 178.493 176.117 0.157 0.000 1.133 107 I CA 1.040 62.443 61.300 0.171 0.000 1.413 107 I CB -0.231 37.877 38.000 0.180 0.000 1.073 107 I HN 0.013 nan 8.210 nan 0.000 0.424 108 S N 0.372 116.170 115.700 0.163 0.000 2.383 108 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 108 S C 1.841 176.538 174.600 0.161 0.000 1.030 108 S CA 1.845 60.137 58.200 0.154 0.000 1.002 108 S CB -0.338 62.950 63.200 0.146 0.000 0.829 108 S HN 0.599 nan 8.310 nan 0.000 0.467 109 E N 1.130 121.434 120.200 0.173 0.000 2.150 109 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 109 E C 2.018 178.729 176.600 0.184 0.000 0.985 109 E CA 0.923 57.432 56.400 0.182 0.000 0.814 109 E CB -0.210 29.615 29.700 0.207 0.000 0.752 109 E HN 0.485 nan 8.360 nan 0.000 0.466 110 A N 0.938 123.854 122.820 0.160 0.000 1.929 110 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 110 A C 2.109 179.781 177.584 0.146 0.000 1.176 110 A CA 0.755 52.868 52.037 0.128 0.000 0.628 110 A CB -0.403 18.636 19.000 0.065 0.000 0.816 110 A HN 0.305 nan 8.150 nan 0.000 0.444 111 I N -0.365 120.289 120.570 0.140 0.000 2.226 111 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 111 I C 2.216 178.408 176.117 0.126 0.000 1.100 111 I CA 1.219 62.600 61.300 0.135 0.000 1.374 111 I CB -0.192 37.899 38.000 0.151 0.000 1.057 111 I HN 0.285 nan 8.210 nan 0.000 0.413 112 I N -0.201 120.475 120.570 0.178 0.000 2.315 112 I HA -0.323 3.846 4.170 -0.000 0.000 0.248 112 I C 2.571 178.809 176.117 0.201 0.000 1.117 112 I CA 1.366 62.807 61.300 0.235 0.000 1.404 112 I CB -0.412 37.761 38.000 0.288 0.000 1.071 112 I HN 0.300 nan 8.210 nan 0.000 0.419 113 H N 0.325 119.460 119.070 0.107 0.000 2.326 113 H HA -0.132 4.423 4.556 -0.001 0.000 0.301 113 H C 2.163 177.542 175.328 0.085 0.000 1.081 113 H CA 2.005 58.111 56.048 0.098 0.000 1.334 113 H CB 0.007 29.807 29.762 0.064 0.000 1.385 113 H HN 0.026 nan 8.280 nan 0.000 0.504 114 V N 0.835 120.835 119.914 0.142 0.000 2.307 114 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 114 V C 2.637 178.695 176.094 -0.060 0.000 1.045 114 V CA 1.774 64.104 62.300 0.050 0.000 1.024 114 V CB -0.587 31.283 31.823 0.078 0.000 0.651 114 V HN 0.436 nan 8.190 nan 0.000 0.449 115 L N -0.445 120.696 121.223 -0.137 0.000 2.083 115 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 115 L C 2.577 179.240 176.870 -0.344 0.000 1.083 115 L CA 2.212 56.850 54.840 -0.336 0.000 0.752 115 L CB -0.946 40.516 42.059 -0.996 0.000 0.899 115 L HN 0.474 nan 8.230 nan 0.000 0.433 116 H N 0.226 119.110 119.070 -0.310 0.000 2.319 116 H HA -0.152 4.404 4.556 0.000 0.000 0.299 116 H C 2.416 177.703 175.328 -0.068 0.000 1.092 116 H CA 2.073 58.152 56.048 0.051 0.000 1.302 116 H CB 0.075 29.929 29.762 0.154 0.000 1.373 116 H HN 0.168 nan 8.280 nan 0.000 0.497 117 S N 0.255 115.871 115.700 -0.141 0.000 2.359 117 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 117 S C 2.092 176.544 174.600 -0.247 0.000 1.035 117 S CA 1.559 59.626 58.200 -0.222 0.000 1.018 117 S CB -0.148 62.938 63.200 -0.191 0.000 0.876 117 S HN 0.473 nan 8.310 nan 0.000 0.448 118 R N 0.082 120.403 120.500 -0.299 0.000 2.161 118 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 118 R C 0.261 176.180 176.300 -0.635 0.000 1.055 118 R CA 0.785 56.581 56.100 -0.505 0.000 0.996 118 R CB 0.013 29.871 30.300 -0.737 0.000 0.901 118 R HN 0.457 nan 8.270 nan 0.000 0.456 119 H N 0.062 119.085 119.070 -0.078 0.000 2.471 119 H HA 0.187 4.743 4.556 -0.001 0.000 0.234 119 H C -1.905 173.444 175.328 0.036 0.000 1.388 119 H CA -1.880 54.156 56.048 -0.021 0.000 1.198 119 H CB 0.979 30.728 29.762 -0.021 0.000 1.714 119 H HN 0.081 nan 8.280 nan 0.000 0.536 120 P HA -0.110 nan 4.420 nan 0.000 0.218 120 P C 1.765 179.121 177.300 0.095 0.000 1.148 120 P CA 1.144 64.255 63.100 0.018 0.000 0.822 120 P CB 0.064 31.707 31.700 -0.095 0.000 0.784 121 G N -0.475 108.385 108.800 0.099 0.000 2.484 121 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 121 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 121 G C 1.387 176.379 174.900 0.154 0.000 1.130 121 G CA 0.289 45.452 45.100 0.104 0.000 0.784 121 G HN 0.248 nan 8.290 nan 0.000 0.543 122 N N -0.689 118.146 118.700 0.224 0.000 2.204 122 N HA 0.164 4.903 4.740 -0.000 0.000 0.219 122 N C -0.791 174.939 175.510 0.366 0.000 1.151 122 N CA -0.247 52.972 53.050 0.281 0.000 0.867 122 N CB 0.681 39.327 38.487 0.265 0.000 1.043 122 N HN 0.222 nan 8.380 nan 0.000 0.516 123 F N 0.737 120.760 119.950 0.121 0.000 2.576 123 F HA 0.434 4.960 4.527 -0.001 0.000 0.365 123 F C 0.858 176.732 175.800 0.124 0.000 1.506 123 F CA -0.900 57.178 58.000 0.130 0.000 1.113 123 F CB 0.098 39.196 39.000 0.163 0.000 1.293 123 F HN -0.183 nan 8.300 nan 0.000 0.540 124 G N 0.400 109.218 108.800 0.031 0.000 2.611 124 G HA2 0.358 4.318 3.960 -0.000 0.000 0.273 124 G HA3 0.358 4.318 3.960 -0.000 0.000 0.273 124 G C 1.083 175.907 174.900 -0.127 0.000 1.305 124 G CA 0.014 45.108 45.100 -0.011 0.000 1.010 124 G HN 0.493 nan 8.290 nan 0.000 0.509 125 A N -0.494 122.277 122.820 -0.081 0.000 1.883 125 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 125 A C 2.050 179.549 177.584 -0.142 0.000 1.186 125 A CA 2.345 54.316 52.037 -0.109 0.000 0.624 125 A CB -0.597 18.368 19.000 -0.058 0.000 0.822 125 A HN 0.538 nan 8.150 nan 0.000 0.444 126 D N -0.041 120.295 120.400 -0.106 0.000 2.097 126 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 126 D C 2.237 178.453 176.300 -0.139 0.000 0.989 126 D CA 1.642 55.581 54.000 -0.103 0.000 0.827 126 D CB -0.499 40.259 40.800 -0.070 0.000 0.966 126 D HN 0.428 nan 8.370 nan 0.000 0.456 127 A N 0.612 123.337 122.820 -0.158 0.000 1.933 127 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 127 A C 2.128 179.493 177.584 -0.366 0.000 1.175 127 A CA 1.786 53.726 52.037 -0.162 0.000 0.628 127 A CB -0.690 18.271 19.000 -0.066 0.000 0.814 127 A HN 0.275 nan 8.150 nan 0.000 0.444 128 Q N -0.583 118.807 119.800 -0.683 0.000 2.167 128 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 128 Q C 1.949 177.782 176.000 -0.280 0.000 0.970 128 Q CA 1.467 56.794 55.803 -0.794 0.000 0.855 128 Q CB -0.468 27.823 28.738 -0.745 0.000 0.911 128 Q HN 0.564 nan 8.270 nan 0.000 0.438 129 G N 0.136 108.814 108.800 -0.204 0.000 2.408 129 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 129 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 129 G C 1.430 176.261 174.900 -0.115 0.000 1.150 129 G CA 0.668 45.694 45.100 -0.123 0.000 0.776 129 G HN 0.470 nan 8.290 nan 0.000 0.542 130 A N 0.285 123.028 122.820 -0.129 0.000 1.930 130 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 130 A C 2.284 179.800 177.584 -0.114 0.000 1.175 130 A CA 2.162 54.113 52.037 -0.143 0.000 0.627 130 A CB -0.341 18.582 19.000 -0.128 0.000 0.815 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 M N 0.683 120.272 119.600 -0.018 0.000 2.086 131 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 131 M C 1.731 178.058 176.300 0.045 0.000 1.067 131 M CA 2.256 57.606 55.300 0.084 0.000 1.116 131 M CB -0.942 31.848 32.600 0.317 0.000 1.348 131 M HN 0.500 nan 8.290 nan 0.000 0.407 132 N N -0.059 118.661 118.700 0.035 0.000 2.061 132 N HA -0.200 4.539 4.740 -0.000 0.000 0.193 132 N C 1.610 177.114 175.510 -0.009 0.000 1.030 132 N CA 1.962 55.030 53.050 0.030 0.000 0.856 132 N CB -0.146 38.348 38.487 0.012 0.000 1.023 132 N HN 0.449 nan 8.380 nan 0.000 0.424 133 K N -0.463 119.898 120.400 -0.065 0.000 2.057 133 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 133 K C 2.004 178.543 176.600 -0.101 0.000 1.049 133 K CA 1.201 57.430 56.287 -0.096 0.000 0.931 133 K CB -0.258 32.141 32.500 -0.169 0.000 0.714 133 K HN 0.313 nan 8.250 nan 0.000 0.440 134 A N 1.200 123.931 122.820 -0.149 0.000 1.902 134 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 134 A C 2.052 179.674 177.584 0.062 0.000 1.181 134 A CA 1.273 53.246 52.037 -0.107 0.000 0.623 134 A CB -0.543 18.386 19.000 -0.118 0.000 0.818 134 A HN 0.180 nan 8.150 nan 0.000 0.443 135 L N -0.785 120.475 121.223 0.062 0.000 2.156 135 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 135 L C 2.509 179.479 176.870 0.167 0.000 1.095 135 L CA 1.177 56.101 54.840 0.139 0.000 0.770 135 L CB -0.554 41.573 42.059 0.114 0.000 0.914 135 L HN 0.479 nan 8.230 nan 0.000 0.439 136 E N 0.127 120.377 120.200 0.083 0.000 2.072 136 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 136 E C 2.092 178.723 176.600 0.052 0.000 0.985 136 E CA 0.944 57.373 56.400 0.049 0.000 0.801 136 E CB -0.140 29.568 29.700 0.013 0.000 0.750 136 E HN 0.243 nan 8.360 nan 0.000 0.452 137 L N 1.066 122.337 121.223 0.080 0.000 1.970 137 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 137 L C 2.195 179.156 176.870 0.152 0.000 1.071 137 L CA 1.652 56.562 54.840 0.117 0.000 0.751 137 L CB -0.818 41.342 42.059 0.168 0.000 0.889 137 L HN 0.073 nan 8.230 nan 0.000 0.432 138 F N 0.758 120.724 119.950 0.027 0.000 2.063 138 F HA -0.321 4.207 4.527 0.001 0.000 0.298 138 F C 2.641 178.373 175.800 -0.115 0.000 1.105 138 F CA 2.311 60.255 58.000 -0.092 0.000 1.215 138 F CB -0.540 38.405 39.000 -0.092 0.000 0.972 138 F HN 0.078 nan 8.300 nan 0.000 0.483 139 R N 0.195 120.542 120.500 -0.254 0.000 2.081 139 R HA -0.188 4.151 4.340 -0.000 0.000 0.235 139 R C 2.459 178.574 176.300 -0.308 0.000 1.131 139 R CA 1.694 57.557 56.100 -0.395 0.000 0.960 139 R CB -0.484 29.724 30.300 -0.152 0.000 0.856 139 R HN 0.372 nan 8.270 nan 0.000 0.436 140 K N 0.798 121.103 120.400 -0.159 0.000 2.057 140 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 140 K C 1.164 177.687 176.600 -0.129 0.000 1.049 140 K CA 2.010 58.228 56.287 -0.116 0.000 0.931 140 K CB 0.021 32.492 32.500 -0.047 0.000 0.714 140 K HN -0.010 nan 8.250 nan 0.000 0.440 141 D N 0.932 121.264 120.400 -0.113 0.000 2.117 141 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 141 D C 1.963 178.144 176.300 -0.198 0.000 0.982 141 D CA 0.764 54.715 54.000 -0.082 0.000 0.828 141 D CB -0.049 40.781 40.800 0.050 0.000 0.967 141 D HN 0.172 nan 8.370 nan 0.000 0.464 142 I N 1.109 121.436 120.570 -0.405 0.000 2.163 142 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 142 I C 2.341 178.180 176.117 -0.463 0.000 1.085 142 I CA 1.024 62.019 61.300 -0.510 0.000 1.347 142 I CB -0.943 36.548 38.000 -0.848 0.000 1.044 142 I HN -0.076 nan 8.210 nan 0.000 0.408 143 A N 0.660 123.222 122.820 -0.431 0.000 1.940 143 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 143 A C 2.507 180.034 177.584 -0.096 0.000 1.176 143 A CA 1.988 53.851 52.037 -0.290 0.000 0.631 143 A CB -0.670 18.212 19.000 -0.196 0.000 0.814 143 A HN 0.468 nan 8.150 nan 0.000 0.446 144 A N -0.985 121.786 122.820 -0.081 0.000 1.968 144 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 144 A C 2.077 179.675 177.584 0.024 0.000 1.169 144 A CA 1.563 53.590 52.037 -0.018 0.000 0.638 144 A CB -0.241 18.748 19.000 -0.019 0.000 0.812 144 A HN 0.292 nan 8.150 nan 0.000 0.446 145 K N -1.037 119.374 120.400 0.018 0.000 2.155 145 K HA -0.040 4.279 4.320 -0.000 0.000 0.203 145 K C 1.710 178.422 176.600 0.186 0.000 1.052 145 K CA 0.870 57.202 56.287 0.075 0.000 0.948 145 K CB -0.502 32.030 32.500 0.053 0.000 0.728 145 K HN 0.565 nan 8.250 nan 0.000 0.448 146 Y N 1.674 121.984 120.300 0.017 0.000 2.181 146 Y HA -0.164 4.385 4.550 -0.002 0.000 0.288 146 Y C 2.378 178.320 175.900 0.069 0.000 1.146 146 Y CA 0.929 59.078 58.100 0.081 0.000 1.164 146 Y CB -0.426 38.114 38.460 0.133 0.000 0.982 146 Y HN 0.059 nan 8.280 nan 0.000 0.515 147 K N 0.539 121.054 120.400 0.192 0.000 2.097 147 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 147 K C 1.769 178.410 176.600 0.067 0.000 1.049 147 K CA 1.682 58.025 56.287 0.093 0.000 0.933 147 K CB -0.075 32.455 32.500 0.051 0.000 0.717 147 K HN 0.374 nan 8.250 nan 0.000 0.442 148 E N 0.379 120.619 120.200 0.067 0.000 2.204 148 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 148 E C 1.790 178.418 176.600 0.046 0.000 0.989 148 E CA 0.752 57.181 56.400 0.047 0.000 0.824 148 E CB 0.072 29.798 29.700 0.044 0.000 0.756 148 E HN 0.303 nan 8.360 nan 0.000 0.477 149 L N -0.687 120.574 121.223 0.064 0.000 2.554 149 L HA 0.099 4.439 4.340 -0.000 0.000 0.226 149 L C 1.328 178.214 176.870 0.028 0.000 1.137 149 L CA 0.478 55.342 54.840 0.039 0.000 0.863 149 L CB 0.137 42.216 42.059 0.033 0.000 0.985 149 L HN 0.318 nan 8.230 nan 0.000 0.451 150 G N -1.060 107.769 108.800 0.047 0.000 2.144 150 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.218 150 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.218 150 G C 0.282 175.230 174.900 0.080 0.000 0.988 150 G CA 0.300 45.424 45.100 0.040 0.000 0.659 150 G HN 0.344 nan 8.290 nan 0.000 0.522 151 Y N 0.015 120.259 120.300 -0.094 0.000 2.594 151 Y HA 0.489 5.041 4.550 0.003 0.000 0.283 151 Y C 1.237 177.080 175.900 -0.095 0.000 1.140 151 Y CA 0.918 58.927 58.100 -0.152 0.000 1.261 151 Y CB 0.725 38.988 38.460 -0.328 0.000 1.358 151 Y HN 0.208 nan 8.280 nan 0.000 0.513 152 Q N 1.630 121.379 119.800 -0.084 0.000 2.431 152 Q HA 0.457 4.797 4.340 -0.000 0.000 0.249 152 Q C -0.066 175.843 176.000 -0.151 0.000 1.025 152 Q CA 0.006 55.615 55.803 -0.323 0.000 0.835 152 Q CB 1.034 29.642 28.738 -0.216 0.000 1.207 152 Q HN 0.651 nan 8.270 nan 0.000 0.490 153 G N 0.000 108.686 108.800 -0.190 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925