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 1f63_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL 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 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 V N 1.512 121.416 119.914 -0.017 0.000 2.752 1 V HA 0.479 4.598 4.120 -0.001 0.000 0.302 1 V C -1.162 174.910 176.094 -0.038 0.000 1.133 1 V CA -0.567 61.735 62.300 0.002 0.000 0.919 1 V CB 2.091 33.920 31.823 0.011 0.000 1.026 1 V HN 0.699 nan 8.190 nan 0.000 0.429 2 L N 3.507 124.689 121.223 -0.068 0.000 2.399 2 L HA 0.604 4.943 4.340 -0.001 0.000 0.266 2 L C 0.957 177.765 176.870 -0.103 0.000 1.114 2 L CA 0.651 55.327 54.840 -0.274 0.000 0.804 2 L CB 1.742 43.230 42.059 -0.952 0.000 1.146 2 L HN 0.909 nan 8.230 nan 0.000 0.451 3 S N 0.234 115.868 115.700 -0.110 0.000 2.645 3 S HA 0.173 4.642 4.470 -0.001 0.000 0.266 3 S C 0.928 175.589 174.600 0.100 0.000 1.258 3 S CA -0.313 57.893 58.200 0.011 0.000 0.990 3 S CB 0.920 64.112 63.200 -0.012 0.000 0.967 3 S HN 0.617 nan 8.310 nan 0.000 0.556 4 E N 1.370 121.669 120.200 0.165 0.000 2.110 4 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 4 E C 2.022 178.716 176.600 0.156 0.000 0.988 4 E CA 1.875 58.407 56.400 0.220 0.000 0.804 4 E CB -1.165 28.618 29.700 0.139 0.000 0.745 4 E HN 0.844 nan 8.360 nan 0.000 0.458 5 G N 0.170 109.013 108.800 0.072 0.000 2.422 5 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 5 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 5 G C 1.434 176.343 174.900 0.016 0.000 1.146 5 G CA 0.853 45.976 45.100 0.039 0.000 0.769 5 G HN 0.362 nan 8.290 nan 0.000 0.547 6 E N -0.383 119.786 120.200 -0.050 0.000 2.072 6 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 6 E C 2.202 178.721 176.600 -0.135 0.000 0.985 6 E CA 0.830 57.139 56.400 -0.152 0.000 0.801 6 E CB -0.208 29.321 29.700 -0.286 0.000 0.750 6 E HN 0.712 nan 8.360 nan 0.000 0.452 7 W N 1.266 122.576 121.300 0.017 0.000 2.363 7 W HA -0.173 4.486 4.660 -0.001 0.000 0.296 7 W C 2.544 179.088 176.519 0.041 0.000 1.212 7 W CA 0.298 57.657 57.345 0.022 0.000 1.260 7 W CB 0.019 29.488 29.460 0.016 0.000 1.131 7 W HN 0.059 nan 8.180 nan 0.000 0.530 8 Q N 0.296 120.250 119.800 0.256 0.000 2.124 8 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 8 Q C 2.190 178.296 176.000 0.176 0.000 0.977 8 Q CA 1.352 57.267 55.803 0.186 0.000 0.850 8 Q CB -0.929 27.878 28.738 0.116 0.000 0.901 8 Q HN 0.460 nan 8.270 nan 0.000 0.429 9 L N -0.427 120.872 121.223 0.126 0.000 2.093 9 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 9 L C 2.424 179.413 176.870 0.198 0.000 1.085 9 L CA 0.631 55.551 54.840 0.133 0.000 0.755 9 L CB -0.514 41.576 42.059 0.051 0.000 0.904 9 L HN 0.010 nan 8.230 nan 0.000 0.435 10 V N 0.200 120.222 119.914 0.181 0.000 2.295 10 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 10 V C 2.309 178.571 176.094 0.280 0.000 1.049 10 V CA 1.709 64.144 62.300 0.225 0.000 1.024 10 V CB -0.364 31.577 31.823 0.196 0.000 0.648 10 V HN 0.354 nan 8.190 nan 0.000 0.447 11 L N -0.716 120.674 121.223 0.278 0.000 2.291 11 L HA -0.127 4.213 4.340 -0.001 0.000 0.214 11 L C 2.492 179.504 176.870 0.237 0.000 1.120 11 L CA 1.330 56.324 54.840 0.257 0.000 0.799 11 L CB -0.728 41.453 42.059 0.203 0.000 0.925 11 L HN 0.458 nan 8.230 nan 0.000 0.446 12 H N -0.403 118.752 119.070 0.142 0.000 2.357 12 H HA -0.145 4.411 4.556 -0.001 0.000 0.301 12 H C 2.109 177.476 175.328 0.065 0.000 1.082 12 H CA 1.874 57.978 56.048 0.092 0.000 1.342 12 H CB 0.060 29.870 29.762 0.081 0.000 1.389 12 H HN 0.045 nan 8.280 nan 0.000 0.511 13 V N 0.202 120.144 119.914 0.046 0.000 2.591 13 V HA -0.123 3.996 4.120 -0.001 0.000 0.249 13 V C 2.059 178.043 176.094 -0.184 0.000 1.053 13 V CA 1.440 63.673 62.300 -0.112 0.000 1.068 13 V CB -0.562 31.328 31.823 0.112 0.000 0.689 13 V HN 0.694 nan 8.190 nan 0.000 0.462 14 W N 0.519 121.725 121.300 -0.156 0.000 2.374 14 W HA -0.169 4.490 4.660 -0.001 0.000 0.288 14 W C 2.242 178.637 176.519 -0.207 0.000 1.218 14 W CA 1.558 58.798 57.345 -0.174 0.000 1.245 14 W CB -0.204 29.216 29.460 -0.068 0.000 1.126 14 W HN 0.432 nan 8.180 nan 0.000 0.545 15 A N 0.705 123.466 122.820 -0.098 0.000 1.972 15 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 15 A C 1.958 179.373 177.584 -0.283 0.000 1.169 15 A CA 1.541 53.489 52.037 -0.149 0.000 0.635 15 A CB -0.529 18.414 19.000 -0.095 0.000 0.810 15 A HN 0.066 nan 8.150 nan 0.000 0.446 16 K N -0.277 119.881 120.400 -0.402 0.000 2.116 16 K HA 0.032 4.351 4.320 -0.001 0.000 0.203 16 K C 1.930 178.226 176.600 -0.506 0.000 1.052 16 K CA 1.091 57.134 56.287 -0.407 0.000 0.952 16 K CB -1.028 31.152 32.500 -0.533 0.000 0.729 16 K HN 0.336 nan 8.250 nan 0.000 0.446 17 V N 2.138 121.541 119.914 -0.851 0.000 2.392 17 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 17 V C 1.966 177.535 176.094 -0.875 0.000 1.059 17 V CA 1.723 63.274 62.300 -1.250 0.000 1.051 17 V CB -0.485 30.360 31.823 -1.631 0.000 0.658 17 V HN 0.385 nan 8.190 nan 0.000 0.455 18 E N -0.016 119.784 120.200 -0.666 0.000 2.409 18 E HA -0.096 4.253 4.350 -0.001 0.000 0.198 18 E C 2.138 178.618 176.600 -0.199 0.000 1.024 18 E CA 0.819 56.999 56.400 -0.366 0.000 0.861 18 E CB -0.193 29.369 29.700 -0.230 0.000 0.788 18 E HN 0.637 nan 8.360 nan 0.000 0.521 19 A N 1.245 123.959 122.820 -0.176 0.000 2.119 19 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 19 A C 0.936 178.502 177.584 -0.031 0.000 1.153 19 A CA 0.930 52.921 52.037 -0.075 0.000 0.692 19 A CB 0.302 19.278 19.000 -0.040 0.000 0.799 19 A HN 0.093 nan 8.150 nan 0.000 0.458 20 D N -1.335 119.059 120.400 -0.010 0.000 2.714 20 D HA 0.309 4.948 4.640 -0.001 0.000 0.264 20 D C 0.644 177.003 176.300 0.098 0.000 1.231 20 D CA -0.246 53.793 54.000 0.066 0.000 0.802 20 D CB 0.331 41.197 40.800 0.110 0.000 1.319 20 D HN -0.130 nan 8.370 nan 0.000 0.528 21 V N 1.520 121.428 119.914 -0.010 0.000 2.295 21 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 21 V C 2.563 178.679 176.094 0.036 0.000 1.049 21 V CA 2.217 64.501 62.300 -0.028 0.000 1.024 21 V CB -0.628 31.175 31.823 -0.034 0.000 0.648 21 V HN 0.565 nan 8.190 nan 0.000 0.447 22 A N 0.445 123.282 122.820 0.028 0.000 1.933 22 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 22 A C 2.402 179.995 177.584 0.016 0.000 1.175 22 A CA 1.896 53.947 52.037 0.023 0.000 0.628 22 A CB -1.147 17.857 19.000 0.007 0.000 0.814 22 A HN 0.531 nan 8.150 nan 0.000 0.444 23 G N -1.304 107.501 108.800 0.008 0.000 2.402 23 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 23 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 23 G C 1.377 176.225 174.900 -0.086 0.000 1.162 23 G CA 1.246 46.312 45.100 -0.055 0.000 0.777 23 G HN 0.682 nan 8.290 nan 0.000 0.539 24 H N 0.110 119.135 119.070 -0.076 0.000 2.389 24 H HA 0.065 4.620 4.556 -0.001 0.000 0.299 24 H C 2.806 178.097 175.328 -0.062 0.000 1.081 24 H CA 1.214 57.209 56.048 -0.088 0.000 1.345 24 H CB -0.275 29.399 29.762 -0.146 0.000 1.393 24 H HN 0.348 nan 8.280 nan 0.000 0.520 25 G N 0.149 109.002 108.800 0.088 0.000 2.418 25 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 25 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 25 G C 1.468 176.415 174.900 0.079 0.000 1.158 25 G CA 0.676 45.831 45.100 0.091 0.000 0.771 25 G HN 0.401 nan 8.290 nan 0.000 0.545 26 Q N 0.026 119.839 119.800 0.022 0.000 2.050 26 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 26 Q C 2.287 178.270 176.000 -0.028 0.000 0.980 26 Q CA 1.395 57.191 55.803 -0.012 0.000 0.840 26 Q CB -0.116 28.595 28.738 -0.047 0.000 0.898 26 Q HN 0.313 nan 8.270 nan 0.000 0.424 27 D N 0.554 120.922 120.400 -0.053 0.000 2.149 27 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 27 D C 1.781 178.046 176.300 -0.060 0.000 0.990 27 D CA 0.979 54.941 54.000 -0.064 0.000 0.839 27 D CB -0.120 40.620 40.800 -0.101 0.000 0.948 27 D HN 0.231 nan 8.370 nan 0.000 0.460 28 I N -0.358 120.173 120.570 -0.065 0.000 2.252 28 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 28 I C 2.007 177.970 176.117 -0.257 0.000 1.102 28 I CA 0.915 62.136 61.300 -0.132 0.000 1.385 28 I CB -0.136 37.781 38.000 -0.138 0.000 1.064 28 I HN -0.009 nan 8.210 nan 0.000 0.414 29 Y N 0.504 120.656 120.300 -0.246 0.000 2.263 29 Y HA -0.129 4.421 4.550 -0.001 0.000 0.292 29 Y C 2.349 177.887 175.900 -0.603 0.000 1.130 29 Y CA 1.281 59.051 58.100 -0.549 0.000 1.179 29 Y CB -0.266 37.872 38.460 -0.537 0.000 0.998 29 Y HN 0.074 nan 8.280 nan 0.000 0.532 30 I N -0.578 119.914 120.570 -0.130 0.000 2.286 30 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 30 I C 2.570 178.646 176.117 -0.069 0.000 1.115 30 I CA 1.169 62.442 61.300 -0.044 0.000 1.392 30 I CB -0.223 37.767 38.000 -0.017 0.000 1.065 30 I HN 0.072 nan 8.210 nan 0.000 0.418 31 R N 1.694 122.129 120.500 -0.109 0.000 2.073 31 R HA -0.192 4.147 4.340 -0.001 0.000 0.234 31 R C 2.121 178.347 176.300 -0.124 0.000 1.134 31 R CA 1.752 57.776 56.100 -0.127 0.000 0.952 31 R CB -1.206 29.017 30.300 -0.127 0.000 0.850 31 R HN 0.266 nan 8.270 nan 0.000 0.433 32 L N -0.042 121.085 121.223 -0.162 0.000 2.012 32 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 32 L C 1.973 178.869 176.870 0.044 0.000 1.073 32 L CA 1.858 56.645 54.840 -0.089 0.000 0.748 32 L CB -0.729 41.182 42.059 -0.246 0.000 0.891 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 F N 0.070 120.064 119.950 0.073 0.000 2.234 33 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 33 F C 2.360 178.150 175.800 -0.016 0.000 1.087 33 F CA 1.061 59.093 58.000 0.053 0.000 1.340 33 F CB -0.987 38.053 39.000 0.066 0.000 1.031 33 F HN 0.132 nan 8.300 nan 0.000 0.500 34 K N -0.361 120.107 120.400 0.113 0.000 2.103 34 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 34 K C 2.187 178.730 176.600 -0.094 0.000 1.052 34 K CA 1.407 57.697 56.287 0.004 0.000 0.945 34 K CB -0.273 32.206 32.500 -0.036 0.000 0.722 34 K HN 0.041 nan 8.250 nan 0.000 0.443 35 S N -0.131 115.459 115.700 -0.183 0.000 2.395 35 S HA -0.020 4.449 4.470 -0.001 0.000 0.225 35 S C 0.425 174.612 174.600 -0.687 0.000 1.027 35 S CA 0.667 58.608 58.200 -0.432 0.000 0.965 35 S CB 0.021 62.902 63.200 -0.532 0.000 0.812 35 S HN 0.312 nan 8.310 nan 0.000 0.482 36 H N -0.155 118.817 119.070 -0.163 0.000 2.448 36 H HA 0.267 4.823 4.556 -0.001 0.000 0.237 36 H C -2.400 172.907 175.328 -0.034 0.000 1.391 36 H CA -1.686 54.233 56.048 -0.215 0.000 1.477 36 H CB 0.836 30.292 29.762 -0.511 0.000 1.520 36 H HN 0.146 nan 8.280 nan 0.000 0.502 37 P HA -0.208 nan 4.420 nan 0.000 0.218 37 P C 1.792 179.145 177.300 0.087 0.000 1.146 37 P CA 1.167 64.317 63.100 0.084 0.000 0.813 37 P CB 0.422 32.142 31.700 0.033 0.000 0.778 38 E N -0.185 120.072 120.200 0.095 0.000 2.204 38 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 38 E C 1.455 178.113 176.600 0.096 0.000 0.990 38 E CA 2.067 58.536 56.400 0.116 0.000 0.821 38 E CB -1.694 28.116 29.700 0.183 0.000 0.750 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N -0.215 114.357 114.554 0.029 0.000 2.915 39 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 39 T C 1.940 176.842 174.700 0.337 0.000 1.071 39 T CA 0.921 63.060 62.100 0.066 0.000 1.132 39 T CB -0.354 68.606 68.868 0.153 0.000 0.878 39 T HN 0.113 nan 8.240 nan 0.000 0.479 40 L N 1.543 122.852 121.223 0.143 0.000 2.191 40 L HA 0.079 4.419 4.340 -0.001 0.000 0.212 40 L C 2.322 179.212 176.870 0.033 0.000 1.103 40 L CA 1.510 56.245 54.840 -0.174 0.000 0.769 40 L CB -0.814 40.974 42.059 -0.451 0.000 0.908 40 L HN 0.310 nan 8.230 nan 0.000 0.438 41 E N -0.773 119.465 120.200 0.063 0.000 2.333 41 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 41 E C 1.480 178.094 176.600 0.023 0.000 1.007 41 E CA 0.513 56.943 56.400 0.050 0.000 0.845 41 E CB 0.064 29.813 29.700 0.081 0.000 0.766 41 E HN 0.398 nan 8.360 nan 0.000 0.507 42 K N 0.038 120.444 120.400 0.011 0.000 2.459 42 K HA 0.022 4.341 4.320 -0.001 0.000 0.193 42 K C -0.055 176.251 176.600 -0.489 0.000 1.030 42 K CA 0.341 56.505 56.287 -0.205 0.000 1.026 42 K CB 0.133 32.482 32.500 -0.252 0.000 0.809 42 K HN 0.055 nan 8.250 nan 0.000 0.504 43 F N 1.749 121.577 119.950 -0.204 0.000 2.303 43 F HA 0.155 4.681 4.527 -0.001 0.000 0.368 43 F C 1.071 176.610 175.800 -0.434 0.000 1.105 43 F CA -0.686 57.038 58.000 -0.458 0.000 1.153 43 F CB 0.901 39.325 39.000 -0.961 0.000 1.362 43 F HN -0.141 nan 8.300 nan 0.000 0.511 44 D N 1.631 121.924 120.400 -0.178 0.000 2.178 44 D HA -0.140 4.499 4.640 -0.001 0.000 0.201 44 D C 2.079 178.326 176.300 -0.090 0.000 0.980 44 D CA 1.273 55.211 54.000 -0.104 0.000 0.842 44 D CB 0.048 40.803 40.800 -0.073 0.000 0.948 44 D HN 0.515 nan 8.370 nan 0.000 0.472 45 R N -0.189 120.222 120.500 -0.148 0.000 2.120 45 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 45 R C 1.084 177.462 176.300 0.130 0.000 1.123 45 R CA 1.007 57.091 56.100 -0.026 0.000 0.975 45 R CB -0.102 30.216 30.300 0.031 0.000 0.866 45 R HN 0.338 nan 8.270 nan 0.000 0.446 46 F N -1.168 118.862 119.950 0.133 0.000 2.802 46 F HA 0.339 4.865 4.527 -0.001 0.000 0.346 46 F C 0.731 176.473 175.800 -0.097 0.000 1.229 46 F CA -1.017 57.000 58.000 0.028 0.000 1.142 46 F CB 0.043 38.979 39.000 -0.107 0.000 1.146 46 F HN -0.241 nan 8.300 nan 0.000 0.510 47 K N 0.760 121.176 120.400 0.026 0.000 2.442 47 K HA -0.175 4.145 4.320 -0.001 0.000 0.198 47 K C 1.365 177.979 176.600 0.022 0.000 1.042 47 K CA 1.666 57.946 56.287 -0.012 0.000 0.958 47 K CB -0.758 31.739 32.500 -0.004 0.000 0.766 47 K HN 0.624 nan 8.250 nan 0.000 0.474 48 H N 1.085 120.159 119.070 0.006 0.000 2.548 48 H HA 0.143 4.699 4.556 -0.001 0.000 0.268 48 H C 0.464 175.797 175.328 0.008 0.000 0.975 48 H CA -0.281 55.771 56.048 0.006 0.000 1.195 48 H CB -0.529 29.240 29.762 0.013 0.000 1.397 48 H HN 0.077 nan 8.280 nan 0.000 0.572 49 L N 1.902 122.846 121.223 -0.465 0.000 2.540 49 L HA -0.001 4.338 4.340 -0.001 0.000 0.276 49 L C 1.122 177.906 176.870 -0.145 0.000 1.212 49 L CA 0.344 54.989 54.840 -0.325 0.000 0.893 49 L CB 0.691 42.583 42.059 -0.277 0.000 1.138 49 L HN 0.166 nan 8.230 nan 0.000 0.491 50 K N 0.628 120.975 120.400 -0.088 0.000 2.370 50 K HA 0.108 4.428 4.320 -0.001 0.000 0.194 50 K C 0.466 177.045 176.600 -0.034 0.000 1.070 50 K CA 0.337 56.598 56.287 -0.044 0.000 0.998 50 K CB 0.680 33.169 32.500 -0.017 0.000 0.911 50 K HN 0.815 nan 8.250 nan 0.000 0.533 51 T N -2.565 111.967 114.554 -0.037 0.000 2.887 51 T HA 0.213 4.562 4.350 -0.001 0.000 0.292 51 T C 0.761 175.448 174.700 -0.023 0.000 1.087 51 T CA -0.903 61.182 62.100 -0.024 0.000 1.009 51 T CB 2.277 71.132 68.868 -0.020 0.000 1.203 51 T HN 0.048 nan 8.240 nan 0.000 0.518 52 E N 0.392 120.584 120.200 -0.014 0.000 2.110 52 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 52 E C 2.207 178.793 176.600 -0.024 0.000 0.988 52 E CA 1.248 57.641 56.400 -0.011 0.000 0.804 52 E CB -0.490 29.204 29.700 -0.010 0.000 0.745 52 E HN 0.761 nan 8.360 nan 0.000 0.458 53 A N 1.083 123.888 122.820 -0.026 0.000 1.940 53 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 53 A C 1.911 179.472 177.584 -0.038 0.000 1.176 53 A CA 1.704 53.723 52.037 -0.029 0.000 0.631 53 A CB -0.472 18.514 19.000 -0.023 0.000 0.814 53 A HN 0.346 nan 8.150 nan 0.000 0.446 54 E N -0.821 119.353 120.200 -0.043 0.000 2.106 54 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 54 E C 2.065 178.614 176.600 -0.085 0.000 0.984 54 E CA 1.255 57.620 56.400 -0.058 0.000 0.806 54 E CB -0.231 29.428 29.700 -0.069 0.000 0.750 54 E HN 0.670 nan 8.360 nan 0.000 0.458 55 M N 0.499 120.051 119.600 -0.080 0.000 2.175 55 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 55 M C 2.039 178.277 176.300 -0.103 0.000 1.063 55 M CA 1.400 56.641 55.300 -0.100 0.000 1.119 55 M CB -0.073 32.510 32.600 -0.028 0.000 1.377 55 M HN -0.078 nan 8.290 nan 0.000 0.415 56 K N 0.087 120.445 120.400 -0.070 0.000 2.211 56 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 56 K C 1.768 178.326 176.600 -0.070 0.000 1.050 56 K CA 1.193 57.440 56.287 -0.067 0.000 0.945 56 K CB -0.083 32.387 32.500 -0.050 0.000 0.732 56 K HN 0.278 nan 8.250 nan 0.000 0.451 57 A N 0.874 123.655 122.820 -0.066 0.000 2.218 57 A HA 0.023 4.343 4.320 -0.001 0.000 0.209 57 A C 0.940 178.484 177.584 -0.065 0.000 1.168 57 A CA -0.015 51.989 52.037 -0.054 0.000 0.804 57 A CB 0.178 19.156 19.000 -0.038 0.000 0.834 57 A HN 0.118 nan 8.150 nan 0.000 0.482 58 S N 0.124 115.761 115.700 -0.105 0.000 2.455 58 S HA 0.194 4.664 4.470 -0.001 0.000 0.278 58 S C 0.968 175.491 174.600 -0.129 0.000 1.216 58 S CA -0.255 57.869 58.200 -0.128 0.000 1.055 58 S CB 0.602 63.659 63.200 -0.238 0.000 0.939 58 S HN 0.389 nan 8.310 nan 0.000 0.494 59 E N 3.685 123.843 120.200 -0.070 0.000 2.106 59 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 59 E C 1.150 177.715 176.600 -0.058 0.000 0.984 59 E CA 1.403 57.773 56.400 -0.051 0.000 0.806 59 E CB -0.041 29.651 29.700 -0.013 0.000 0.750 59 E HN 0.729 nan 8.360 nan 0.000 0.458 60 D N -0.212 120.160 120.400 -0.047 0.000 2.144 60 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 60 D C 2.031 178.224 176.300 -0.178 0.000 0.978 60 D CA 0.518 54.522 54.000 0.006 0.000 0.833 60 D CB -0.200 40.718 40.800 0.195 0.000 0.961 60 D HN 0.216 nan 8.370 nan 0.000 0.470 61 L N 0.786 121.678 121.223 -0.553 0.000 2.056 61 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 61 L C 2.276 178.927 176.870 -0.365 0.000 1.078 61 L CA 1.427 55.755 54.840 -0.853 0.000 0.749 61 L CB -0.088 41.432 42.059 -0.899 0.000 0.901 61 L HN -0.104 nan 8.230 nan 0.000 0.433 62 K N 0.044 120.314 120.400 -0.215 0.000 2.057 62 K HA -0.240 4.079 4.320 -0.001 0.000 0.207 62 K C 2.108 178.682 176.600 -0.042 0.000 1.049 62 K CA 1.688 57.917 56.287 -0.097 0.000 0.931 62 K CB -0.017 32.441 32.500 -0.070 0.000 0.714 62 K HN 0.307 nan 8.250 nan 0.000 0.440 63 K N 0.210 120.591 120.400 -0.032 0.000 2.097 63 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 63 K C 2.290 178.920 176.600 0.051 0.000 1.049 63 K CA 1.583 57.884 56.287 0.023 0.000 0.933 63 K CB -0.070 32.456 32.500 0.043 0.000 0.717 63 K HN 0.134 nan 8.250 nan 0.000 0.442 64 Q N 0.638 120.458 119.800 0.034 0.000 2.079 64 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 64 Q C 1.938 178.014 176.000 0.128 0.000 0.974 64 Q CA 2.030 57.876 55.803 0.072 0.000 0.840 64 Q CB -0.594 28.139 28.738 -0.008 0.000 0.898 64 Q HN 0.307 nan 8.270 nan 0.000 0.430 65 G N -0.294 108.564 108.800 0.097 0.000 2.418 65 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 65 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 65 G C 1.442 176.451 174.900 0.182 0.000 1.158 65 G CA 1.053 46.307 45.100 0.256 0.000 0.771 65 G HN 0.305 nan 8.290 nan 0.000 0.545 66 V N 0.682 120.665 119.914 0.115 0.000 2.358 66 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 66 V C 2.940 179.107 176.094 0.121 0.000 1.047 66 V CA 2.024 64.383 62.300 0.098 0.000 1.035 66 V CB -0.468 31.395 31.823 0.066 0.000 0.658 66 V HN 0.323 nan 8.190 nan 0.000 0.452 67 R N -0.478 120.103 120.500 0.135 0.000 2.081 67 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 67 R C 2.230 178.634 176.300 0.173 0.000 1.131 67 R CA 1.370 57.558 56.100 0.147 0.000 0.960 67 R CB -0.582 29.812 30.300 0.156 0.000 0.856 67 R HN 0.397 nan 8.270 nan 0.000 0.436 68 V N 1.534 121.581 119.914 0.222 0.000 2.261 68 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 68 V C 2.293 178.486 176.094 0.164 0.000 1.047 68 V CA 1.686 64.122 62.300 0.226 0.000 1.015 68 V CB -0.396 31.628 31.823 0.334 0.000 0.642 68 V HN 0.290 nan 8.190 nan 0.000 0.446 69 L N -0.467 120.868 121.223 0.186 0.000 2.141 69 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 69 L C 2.571 179.592 176.870 0.251 0.000 1.094 69 L CA 1.601 56.587 54.840 0.244 0.000 0.763 69 L CB -0.907 41.267 42.059 0.193 0.000 0.908 69 L HN 0.382 nan 8.230 nan 0.000 0.437 70 T N 0.000 114.656 114.554 0.170 0.000 2.737 70 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 70 T C 2.044 176.805 174.700 0.102 0.000 1.038 70 T CA 1.318 63.502 62.100 0.141 0.000 1.144 70 T CB -0.133 68.798 68.868 0.105 0.000 0.866 70 T HN 0.433 nan 8.240 nan 0.000 0.434 71 A N 1.165 124.035 122.820 0.084 0.000 1.930 71 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 71 A C 2.219 179.775 177.584 -0.047 0.000 1.175 71 A CA 1.175 53.233 52.037 0.036 0.000 0.627 71 A CB -0.724 18.311 19.000 0.059 0.000 0.815 71 A HN 0.411 nan 8.150 nan 0.000 0.443 72 L N 0.003 121.173 121.223 -0.089 0.000 2.156 72 L HA 0.067 4.406 4.340 -0.001 0.000 0.208 72 L C 2.303 178.943 176.870 -0.383 0.000 1.095 72 L CA 2.046 56.709 54.840 -0.294 0.000 0.770 72 L CB -0.893 40.984 42.059 -0.304 0.000 0.914 72 L HN 0.276 nan 8.230 nan 0.000 0.439 73 G N -0.943 107.744 108.800 -0.189 0.000 2.422 73 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 73 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 73 G C 1.591 176.378 174.900 -0.187 0.000 1.146 73 G CA 0.691 45.639 45.100 -0.253 0.000 0.769 73 G HN 0.596 nan 8.290 nan 0.000 0.547 74 A N 0.551 123.324 122.820 -0.078 0.000 1.930 74 A HA 0.108 4.427 4.320 -0.001 0.000 0.217 74 A C 2.382 179.914 177.584 -0.086 0.000 1.175 74 A CA 1.120 53.124 52.037 -0.055 0.000 0.627 74 A CB -0.291 18.705 19.000 -0.008 0.000 0.815 74 A HN 0.376 nan 8.150 nan 0.000 0.443 75 I N -0.381 120.117 120.570 -0.119 0.000 2.202 75 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 75 I C 2.307 178.360 176.117 -0.106 0.000 1.091 75 I CA 1.067 62.318 61.300 -0.083 0.000 1.368 75 I CB -0.273 37.635 38.000 -0.154 0.000 1.058 75 I HN 0.274 nan 8.210 nan 0.000 0.410 76 L N 0.354 121.437 121.223 -0.234 0.000 2.131 76 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 76 L C 2.296 179.017 176.870 -0.248 0.000 1.092 76 L CA 1.376 56.096 54.840 -0.199 0.000 0.759 76 L CB -0.532 41.291 42.059 -0.394 0.000 0.903 76 L HN 0.179 nan 8.230 nan 0.000 0.435 77 K N -0.271 119.998 120.400 -0.218 0.000 2.442 77 K HA -0.086 4.233 4.320 -0.001 0.000 0.198 77 K C 1.715 178.189 176.600 -0.210 0.000 1.042 77 K CA 0.496 56.678 56.287 -0.175 0.000 0.958 77 K CB 0.124 32.569 32.500 -0.092 0.000 0.766 77 K HN 0.094 nan 8.250 nan 0.000 0.474 78 K N 0.919 121.195 120.400 -0.206 0.000 2.486 78 K HA 0.002 4.321 4.320 -0.001 0.000 0.194 78 K C -0.077 176.307 176.600 -0.361 0.000 1.033 78 K CA 0.377 56.555 56.287 -0.182 0.000 1.004 78 K CB 0.110 32.580 32.500 -0.051 0.000 0.798 78 K HN 0.075 nan 8.250 nan 0.000 0.495 79 K N 0.093 120.000 120.400 -0.822 0.000 3.278 79 K HA -0.252 4.067 4.320 -0.001 0.000 0.270 79 K C 0.659 176.697 176.600 -0.936 0.000 0.955 79 K CA 0.286 55.533 56.287 -1.733 0.000 0.723 79 K CB -1.939 29.739 32.500 -1.370 0.000 1.382 79 K HN 0.506 nan 8.250 nan 0.000 0.461 80 G N -0.433 108.040 108.800 -0.544 0.000 2.217 80 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.246 80 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.246 80 G C -0.084 174.346 174.900 -0.784 0.000 0.990 80 G CA 0.463 45.290 45.100 -0.454 0.000 0.627 80 G HN 0.635 nan 8.290 nan 0.000 0.522 81 H N 0.961 119.803 119.070 -0.380 0.000 2.553 81 H HA 0.434 4.989 4.556 -0.000 0.000 0.222 81 H C 1.238 176.475 175.328 -0.153 0.000 1.779 81 H CA 0.273 56.170 56.048 -0.251 0.000 1.241 81 H CB -0.371 29.289 29.762 -0.171 0.000 1.647 81 H HN 0.757 nan 8.280 nan 0.000 0.523 82 H N -0.590 118.498 119.070 0.030 0.000 2.475 82 H HA 0.120 4.675 4.556 -0.002 0.000 0.276 82 H C 1.215 176.565 175.328 0.037 0.000 1.126 82 H CA -0.057 56.008 56.048 0.028 0.000 1.023 82 H CB 0.549 30.326 29.762 0.026 0.000 1.669 82 H HN 0.419 nan 8.280 nan 0.000 0.573 83 E N 2.381 122.703 120.200 0.204 0.000 2.058 83 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 83 E C 2.322 178.990 176.600 0.113 0.000 0.997 83 E CA 1.894 58.389 56.400 0.160 0.000 0.801 83 E CB -0.169 29.587 29.700 0.092 0.000 0.746 83 E HN 0.502 nan 8.360 nan 0.000 0.450 84 A N 0.278 123.152 122.820 0.091 0.000 1.933 84 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 84 A C 2.043 179.669 177.584 0.070 0.000 1.175 84 A CA 1.779 53.856 52.037 0.067 0.000 0.628 84 A CB -0.605 18.425 19.000 0.051 0.000 0.814 84 A HN 0.313 nan 8.150 nan 0.000 0.444 85 E N -0.633 119.616 120.200 0.083 0.000 2.150 85 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 85 E C 1.665 178.306 176.600 0.067 0.000 0.985 85 E CA 0.616 57.058 56.400 0.071 0.000 0.814 85 E CB -0.188 29.554 29.700 0.070 0.000 0.752 85 E HN 0.423 nan 8.360 nan 0.000 0.466 86 L N 0.655 121.918 121.223 0.067 0.000 2.240 86 L HA -0.023 4.316 4.340 -0.001 0.000 0.211 86 L C 1.712 178.612 176.870 0.050 0.000 1.106 86 L CA 1.399 56.262 54.840 0.039 0.000 0.793 86 L CB -0.213 41.842 42.059 -0.007 0.000 0.927 86 L HN -0.018 nan 8.230 nan 0.000 0.446 87 K N -0.089 120.347 120.400 0.060 0.000 2.009 87 K HA -0.139 4.181 4.320 -0.001 0.000 0.210 87 K C -0.466 176.177 176.600 0.071 0.000 1.049 87 K CA 1.796 58.120 56.287 0.061 0.000 0.929 87 K CB -1.095 31.437 32.500 0.054 0.000 0.714 87 K HN 0.317 nan 8.250 nan 0.000 0.440 88 P HA -0.143 nan 4.420 nan 0.000 0.219 88 P C 1.418 178.792 177.300 0.125 0.000 1.150 88 P CA 0.965 64.116 63.100 0.085 0.000 0.814 88 P CB 0.102 31.849 31.700 0.079 0.000 0.787 89 L N 0.144 121.443 121.223 0.126 0.000 2.072 89 L HA 0.028 4.367 4.340 -0.001 0.000 0.205 89 L C 2.498 179.491 176.870 0.205 0.000 1.079 89 L CA 1.801 56.734 54.840 0.156 0.000 0.752 89 L CB -1.396 40.707 42.059 0.072 0.000 0.906 89 L HN -0.110 nan 8.230 nan 0.000 0.436 90 A N -0.983 121.927 122.820 0.151 0.000 1.902 90 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 90 A C 2.317 180.047 177.584 0.244 0.000 1.181 90 A CA 1.826 54.009 52.037 0.243 0.000 0.623 90 A CB -0.723 18.375 19.000 0.162 0.000 0.818 90 A HN 0.639 nan 8.150 nan 0.000 0.443 91 Q N 0.331 120.213 119.800 0.137 0.000 2.050 91 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 91 Q C 2.291 178.290 176.000 -0.001 0.000 0.980 91 Q CA 2.486 58.320 55.803 0.051 0.000 0.840 91 Q CB -0.225 28.530 28.738 0.028 0.000 0.898 91 Q HN 0.775 nan 8.270 nan 0.000 0.424 92 S N -0.790 114.945 115.700 0.057 0.000 2.383 92 S HA -0.182 4.287 4.470 -0.001 0.000 0.227 92 S C 1.534 175.986 174.600 -0.246 0.000 1.026 92 S CA 1.338 59.461 58.200 -0.128 0.000 0.981 92 S CB -0.569 62.612 63.200 -0.032 0.000 0.818 92 S HN 0.527 nan 8.310 nan 0.000 0.472 93 H N 1.643 120.722 119.070 0.016 0.000 2.462 93 H HA 0.406 4.961 4.556 -0.002 0.000 0.292 93 H C 2.369 177.561 175.328 -0.228 0.000 1.049 93 H CA 1.099 57.210 56.048 0.105 0.000 1.334 93 H CB -0.427 29.538 29.762 0.339 0.000 1.404 93 H HN 0.594 nan 8.280 nan 0.000 0.544 94 A N -0.529 122.107 122.820 -0.306 0.000 1.935 94 A HA -0.047 4.272 4.320 -0.001 0.000 0.214 94 A C 2.121 179.190 177.584 -0.858 0.000 1.178 94 A CA 1.607 53.073 52.037 -0.952 0.000 0.640 94 A CB -0.256 18.363 19.000 -0.636 0.000 0.825 94 A HN 0.389 nan 8.150 nan 0.000 0.447 95 T N -1.277 112.991 114.554 -0.477 0.000 3.033 95 T HA 0.085 4.435 4.350 -0.001 0.000 0.248 95 T C 1.890 176.381 174.700 -0.348 0.000 1.040 95 T CA 1.182 63.060 62.100 -0.369 0.000 1.133 95 T CB 0.167 68.897 68.868 -0.231 0.000 0.895 95 T HN 0.478 nan 8.240 nan 0.000 0.465 96 K N 0.089 120.237 120.400 -0.421 0.000 2.161 96 K HA 0.016 4.336 4.320 -0.001 0.000 0.205 96 K C 2.104 178.465 176.600 -0.399 0.000 1.035 96 K CA 0.406 56.436 56.287 -0.428 0.000 0.970 96 K CB 0.105 32.279 32.500 -0.543 0.000 0.866 96 K HN 0.239 nan 8.250 nan 0.000 0.461 97 H N 1.247 120.149 119.070 -0.280 0.000 2.470 97 H HA 0.127 4.682 4.556 -0.002 0.000 0.289 97 H C -0.030 175.139 175.328 -0.266 0.000 1.033 97 H CA 0.652 56.523 56.048 -0.295 0.000 1.331 97 H CB 0.106 29.619 29.762 -0.415 0.000 1.414 97 H HN 0.153 nan 8.280 nan 0.000 0.545 98 K N 0.746 120.988 120.400 -0.263 0.000 3.619 98 K HA -0.127 4.193 4.320 -0.001 0.000 0.275 98 K C -0.893 175.650 176.600 -0.095 0.000 0.993 98 K CA 0.137 56.203 56.287 -0.368 0.000 0.787 98 K CB -1.225 31.113 32.500 -0.270 0.000 1.431 98 K HN 0.157 nan 8.250 nan 0.000 0.451 99 I N 2.285 122.873 120.570 0.032 0.000 2.297 99 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 99 I C -1.535 174.762 176.117 0.300 0.000 1.033 99 I CA -2.748 58.673 61.300 0.202 0.000 1.253 99 I CB 0.194 38.425 38.000 0.386 0.000 1.396 99 I HN 0.065 nan 8.210 nan 0.000 0.476 100 P HA 0.144 nan 4.420 nan 0.000 0.270 100 P C 1.224 178.552 177.300 0.046 0.000 1.223 100 P CA -0.367 62.728 63.100 -0.008 0.000 0.785 100 P CB 1.320 32.819 31.700 -0.336 0.000 0.923 101 I N 0.967 121.559 120.570 0.037 0.000 2.264 101 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 101 I C 2.154 178.194 176.117 -0.128 0.000 1.111 101 I CA 1.796 63.064 61.300 -0.055 0.000 1.382 101 I CB -1.393 36.542 38.000 -0.107 0.000 1.060 101 I HN 0.460 nan 8.210 nan 0.000 0.418 102 K N 0.415 120.689 120.400 -0.211 0.000 2.152 102 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 102 K C 2.047 178.312 176.600 -0.559 0.000 1.048 102 K CA 1.384 57.433 56.287 -0.397 0.000 0.933 102 K CB -0.207 32.059 32.500 -0.390 0.000 0.721 102 K HN 0.167 nan 8.250 nan 0.000 0.447 103 Y N 0.325 120.376 120.300 -0.415 0.000 2.373 103 Y HA -0.007 4.542 4.550 -0.001 0.000 0.293 103 Y C 1.727 177.601 175.900 -0.042 0.000 1.129 103 Y CA 0.476 58.450 58.100 -0.209 0.000 1.226 103 Y CB -0.399 38.118 38.460 0.095 0.000 1.000 103 Y HN 0.005 nan 8.280 nan 0.000 0.549 104 L N -0.482 120.817 121.223 0.128 0.000 2.141 104 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 104 L C 2.131 179.045 176.870 0.074 0.000 1.094 104 L CA 1.248 56.164 54.840 0.127 0.000 0.763 104 L CB -0.442 41.659 42.059 0.071 0.000 0.908 104 L HN 0.161 nan 8.230 nan 0.000 0.437 105 E N -0.162 120.014 120.200 -0.040 0.000 2.072 105 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 105 E C 2.153 178.821 176.600 0.113 0.000 0.985 105 E CA 1.102 57.497 56.400 -0.007 0.000 0.801 105 E CB -0.061 29.583 29.700 -0.093 0.000 0.750 105 E HN 0.297 nan 8.360 nan 0.000 0.452 106 F N 0.664 120.603 119.950 -0.019 0.000 2.171 106 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 106 F C 2.255 178.048 175.800 -0.012 0.000 1.090 106 F CA 0.613 58.540 58.000 -0.121 0.000 1.293 106 F CB -0.670 38.116 39.000 -0.358 0.000 1.013 106 F HN 0.044 nan 8.300 nan 0.000 0.486 107 I N -1.075 119.615 120.570 0.200 0.000 2.617 107 I HA -0.220 3.949 4.170 -0.001 0.000 0.256 107 I C 2.201 178.365 176.117 0.079 0.000 1.167 107 I CA 0.690 62.038 61.300 0.079 0.000 1.469 107 I CB -0.181 37.835 38.000 0.027 0.000 1.098 107 I HN -0.024 nan 8.210 nan 0.000 0.436 108 S N 0.470 116.241 115.700 0.118 0.000 2.368 108 S HA -0.275 4.194 4.470 -0.001 0.000 0.225 108 S C 1.835 176.513 174.600 0.130 0.000 1.030 108 S CA 1.806 60.076 58.200 0.117 0.000 0.999 108 S CB -0.285 62.990 63.200 0.125 0.000 0.844 108 S HN 0.561 nan 8.310 nan 0.000 0.459 109 E N 1.151 121.443 120.200 0.152 0.000 2.110 109 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 109 E C 2.074 178.762 176.600 0.146 0.000 0.988 109 E CA 0.958 57.454 56.400 0.160 0.000 0.804 109 E CB -0.234 29.581 29.700 0.192 0.000 0.745 109 E HN 0.476 nan 8.360 nan 0.000 0.458 110 A N 0.991 123.876 122.820 0.108 0.000 1.930 110 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 110 A C 2.135 179.767 177.584 0.080 0.000 1.175 110 A CA 1.079 53.153 52.037 0.062 0.000 0.627 110 A CB -0.511 18.474 19.000 -0.025 0.000 0.815 110 A HN 0.329 nan 8.150 nan 0.000 0.443 111 I N -0.384 120.226 120.570 0.067 0.000 2.179 111 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 111 I C 2.290 178.454 176.117 0.079 0.000 1.088 111 I CA 1.349 62.693 61.300 0.073 0.000 1.357 111 I CB -0.290 37.766 38.000 0.092 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N 0.027 120.681 120.570 0.140 0.000 2.208 112 I HA -0.361 3.808 4.170 -0.001 0.000 0.245 112 I C 2.635 178.862 176.117 0.184 0.000 1.097 112 I CA 1.672 63.094 61.300 0.204 0.000 1.363 112 I CB -0.517 37.645 38.000 0.270 0.000 1.051 112 I HN 0.326 nan 8.210 nan 0.000 0.413 113 H N 0.311 119.433 119.070 0.087 0.000 2.353 113 H HA -0.129 4.426 4.556 -0.001 0.000 0.300 113 H C 2.148 177.514 175.328 0.064 0.000 1.090 113 H CA 1.920 58.019 56.048 0.084 0.000 1.327 113 H CB 0.034 29.823 29.762 0.045 0.000 1.383 113 H HN 0.040 nan 8.280 nan 0.000 0.508 114 V N 0.742 120.715 119.914 0.098 0.000 2.358 114 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 114 V C 2.585 178.629 176.094 -0.084 0.000 1.047 114 V CA 1.670 63.975 62.300 0.009 0.000 1.035 114 V CB -0.500 31.349 31.823 0.043 0.000 0.658 114 V HN 0.442 nan 8.190 nan 0.000 0.452 115 L N -0.414 120.715 121.223 -0.156 0.000 2.083 115 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 115 L C 2.559 179.222 176.870 -0.346 0.000 1.083 115 L CA 2.101 56.734 54.840 -0.345 0.000 0.752 115 L CB -0.858 40.582 42.059 -1.032 0.000 0.899 115 L HN 0.482 nan 8.230 nan 0.000 0.433 116 H N -0.194 118.709 119.070 -0.278 0.000 2.357 116 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 116 H C 2.382 177.667 175.328 -0.072 0.000 1.082 116 H CA 1.819 57.901 56.048 0.056 0.000 1.342 116 H CB 0.215 30.079 29.762 0.170 0.000 1.389 116 H HN 0.114 nan 8.280 nan 0.000 0.511 117 S N -0.098 115.494 115.700 -0.180 0.000 2.383 117 S HA -0.039 4.431 4.470 -0.001 0.000 0.227 117 S C 2.013 176.456 174.600 -0.261 0.000 1.026 117 S CA 1.137 59.191 58.200 -0.243 0.000 0.981 117 S CB -0.012 63.052 63.200 -0.227 0.000 0.818 117 S HN 0.454 nan 8.310 nan 0.000 0.472 118 R N -0.017 120.297 120.500 -0.309 0.000 2.173 118 R HA 0.126 4.465 4.340 -0.001 0.000 0.208 118 R C 0.180 176.055 176.300 -0.709 0.000 1.035 118 R CA 0.704 56.495 56.100 -0.514 0.000 1.004 118 R CB 0.141 30.036 30.300 -0.674 0.000 0.917 118 R HN 0.405 nan 8.270 nan 0.000 0.462 119 H N -0.037 118.975 119.070 -0.096 0.000 2.551 119 H HA 0.172 4.728 4.556 -0.001 0.000 0.238 119 H C -1.908 173.426 175.328 0.011 0.000 1.345 119 H CA -1.686 54.337 56.048 -0.040 0.000 1.105 119 H CB 0.990 30.725 29.762 -0.044 0.000 1.805 119 H HN 0.097 nan 8.280 nan 0.000 0.553 120 P HA -0.130 nan 4.420 nan 0.000 0.216 120 P C 1.701 179.045 177.300 0.073 0.000 1.150 120 P CA 1.278 64.371 63.100 -0.013 0.000 0.837 120 P CB 0.078 31.699 31.700 -0.130 0.000 0.786 121 G N -0.309 108.539 108.800 0.081 0.000 2.448 121 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.218 121 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.218 121 G C 1.407 176.394 174.900 0.145 0.000 1.135 121 G CA 0.291 45.447 45.100 0.093 0.000 0.784 121 G HN 0.256 nan 8.290 nan 0.000 0.543 122 N N -0.640 118.185 118.700 0.209 0.000 2.214 122 N HA 0.163 4.903 4.740 -0.001 0.000 0.214 122 N C -0.841 174.882 175.510 0.354 0.000 1.132 122 N CA -0.226 52.987 53.050 0.271 0.000 0.856 122 N CB 0.666 39.297 38.487 0.240 0.000 1.020 122 N HN 0.211 nan 8.380 nan 0.000 0.509 123 F N 0.770 120.785 119.950 0.108 0.000 2.566 123 F HA 0.439 4.965 4.527 -0.002 0.000 0.347 123 F C 0.841 176.707 175.800 0.110 0.000 1.515 123 F CA -0.947 57.122 58.000 0.114 0.000 1.103 123 F CB 0.130 39.213 39.000 0.137 0.000 1.385 123 F HN -0.177 nan 8.300 nan 0.000 0.560 124 G N 0.421 109.228 108.800 0.012 0.000 2.553 124 G HA2 0.380 4.339 3.960 -0.001 0.000 0.278 124 G HA3 0.380 4.339 3.960 -0.001 0.000 0.278 124 G C 1.074 175.889 174.900 -0.140 0.000 1.349 124 G CA 0.002 45.090 45.100 -0.020 0.000 1.037 124 G HN 0.491 nan 8.290 nan 0.000 0.508 125 A N -0.631 122.136 122.820 -0.090 0.000 1.883 125 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 125 A C 2.023 179.517 177.584 -0.149 0.000 1.186 125 A CA 2.297 54.265 52.037 -0.116 0.000 0.624 125 A CB -0.534 18.429 19.000 -0.062 0.000 0.822 125 A HN 0.529 nan 8.150 nan 0.000 0.444 126 D N -0.049 120.282 120.400 -0.115 0.000 2.117 126 D HA -0.042 4.598 4.640 -0.001 0.000 0.197 126 D C 2.247 178.459 176.300 -0.146 0.000 0.987 126 D CA 1.553 55.489 54.000 -0.108 0.000 0.829 126 D CB -0.458 40.299 40.800 -0.070 0.000 0.961 126 D HN 0.424 nan 8.370 nan 0.000 0.460 127 A N 0.712 123.427 122.820 -0.175 0.000 1.930 127 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 127 A C 2.139 179.470 177.584 -0.422 0.000 1.175 127 A CA 1.717 53.636 52.037 -0.198 0.000 0.627 127 A CB -0.650 18.287 19.000 -0.105 0.000 0.815 127 A HN 0.250 nan 8.150 nan 0.000 0.443 128 Q N -0.555 118.798 119.800 -0.745 0.000 2.084 128 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 128 Q C 2.061 177.901 176.000 -0.266 0.000 0.978 128 Q CA 1.619 56.940 55.803 -0.803 0.000 0.844 128 Q CB -0.554 27.766 28.738 -0.696 0.000 0.898 128 Q HN 0.560 nan 8.270 nan 0.000 0.426 129 G N 0.359 109.036 108.800 -0.206 0.000 2.440 129 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 129 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 129 G C 1.442 176.273 174.900 -0.115 0.000 1.154 129 G CA 0.988 46.014 45.100 -0.123 0.000 0.767 129 G HN 0.510 nan 8.290 nan 0.000 0.552 130 A N 0.106 122.848 122.820 -0.131 0.000 1.898 130 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 130 A C 2.317 179.829 177.584 -0.120 0.000 1.181 130 A CA 2.196 54.144 52.037 -0.149 0.000 0.620 130 A CB -0.355 18.564 19.000 -0.134 0.000 0.819 130 A HN 0.400 nan 8.150 nan 0.000 0.442 131 M N 0.647 120.236 119.600 -0.020 0.000 2.117 131 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 131 M C 1.674 178.007 176.300 0.055 0.000 1.065 131 M CA 2.248 57.602 55.300 0.090 0.000 1.114 131 M CB -0.823 31.978 32.600 0.335 0.000 1.361 131 M HN 0.497 nan 8.290 nan 0.000 0.408 132 N N -0.036 118.687 118.700 0.039 0.000 2.166 132 N HA -0.204 4.535 4.740 -0.001 0.000 0.186 132 N C 1.720 177.225 175.510 -0.008 0.000 1.019 132 N CA 1.720 54.789 53.050 0.033 0.000 0.856 132 N CB -0.196 38.301 38.487 0.017 0.000 0.993 132 N HN 0.488 nan 8.380 nan 0.000 0.426 133 K N -0.490 119.872 120.400 -0.064 0.000 2.097 133 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 133 K C 1.847 178.384 176.600 -0.105 0.000 1.050 133 K CA 1.124 57.353 56.287 -0.097 0.000 0.938 133 K CB -0.224 32.180 32.500 -0.160 0.000 0.718 133 K HN 0.274 nan 8.250 nan 0.000 0.442 134 A N 0.941 123.670 122.820 -0.152 0.000 1.933 134 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 134 A C 2.016 179.636 177.584 0.061 0.000 1.175 134 A CA 1.178 53.154 52.037 -0.103 0.000 0.628 134 A CB -0.488 18.432 19.000 -0.134 0.000 0.814 134 A HN 0.279 nan 8.150 nan 0.000 0.444 135 L N -0.877 120.380 121.223 0.057 0.000 2.156 135 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 135 L C 2.489 179.450 176.870 0.151 0.000 1.095 135 L CA 1.109 56.026 54.840 0.128 0.000 0.770 135 L CB -0.513 41.608 42.059 0.103 0.000 0.914 135 L HN 0.454 nan 8.230 nan 0.000 0.439 136 E N 0.128 120.373 120.200 0.075 0.000 2.106 136 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 136 E C 2.092 178.717 176.600 0.041 0.000 0.984 136 E CA 0.960 57.385 56.400 0.041 0.000 0.806 136 E CB -0.083 29.623 29.700 0.010 0.000 0.750 136 E HN 0.254 nan 8.360 nan 0.000 0.458 137 L N 0.806 122.073 121.223 0.075 0.000 2.017 137 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 137 L C 2.153 179.104 176.870 0.136 0.000 1.073 137 L CA 1.586 56.493 54.840 0.112 0.000 0.745 137 L CB -0.698 41.462 42.059 0.168 0.000 0.894 137 L HN 0.079 nan 8.230 nan 0.000 0.432 138 F N 0.675 120.634 119.950 0.014 0.000 2.095 138 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 138 F C 2.509 178.235 175.800 -0.123 0.000 1.104 138 F CA 1.946 59.883 58.000 -0.106 0.000 1.232 138 F CB -0.380 38.549 39.000 -0.118 0.000 0.987 138 F HN 0.040 nan 8.300 nan 0.000 0.475 139 R N 0.365 120.692 120.500 -0.289 0.000 2.092 139 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 139 R C 2.385 178.500 176.300 -0.309 0.000 1.119 139 R CA 1.555 57.419 56.100 -0.393 0.000 0.970 139 R CB -0.520 29.683 30.300 -0.162 0.000 0.864 139 R HN 0.360 nan 8.270 nan 0.000 0.440 140 K N 0.995 121.292 120.400 -0.171 0.000 2.057 140 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 140 K C 1.112 177.622 176.600 -0.149 0.000 1.050 140 K CA 1.860 58.069 56.287 -0.130 0.000 0.935 140 K CB 0.076 32.541 32.500 -0.058 0.000 0.715 140 K HN -0.025 nan 8.250 nan 0.000 0.439 141 D N 0.866 121.180 120.400 -0.143 0.000 2.149 141 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 141 D C 1.927 178.091 176.300 -0.227 0.000 0.972 141 D CA 0.730 54.666 54.000 -0.106 0.000 0.835 141 D CB 0.028 40.853 40.800 0.041 0.000 0.966 141 D HN 0.199 nan 8.370 nan 0.000 0.476 142 I N 0.963 121.267 120.570 -0.442 0.000 2.315 142 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 142 I C 2.274 178.055 176.117 -0.560 0.000 1.117 142 I CA 0.646 61.611 61.300 -0.558 0.000 1.404 142 I CB -0.686 36.782 38.000 -0.886 0.000 1.071 142 I HN -0.101 nan 8.210 nan 0.000 0.419 143 A N 0.764 123.302 122.820 -0.470 0.000 1.972 143 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 143 A C 2.536 180.043 177.584 -0.128 0.000 1.169 143 A CA 1.763 53.606 52.037 -0.324 0.000 0.635 143 A CB -0.563 18.306 19.000 -0.218 0.000 0.810 143 A HN 0.429 nan 8.150 nan 0.000 0.446 144 A N -0.431 122.324 122.820 -0.109 0.000 1.898 144 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 144 A C 2.079 179.666 177.584 0.004 0.000 1.181 144 A CA 1.619 53.633 52.037 -0.039 0.000 0.620 144 A CB -0.275 18.704 19.000 -0.035 0.000 0.819 144 A HN 0.316 nan 8.150 nan 0.000 0.442 145 K N -0.867 119.527 120.400 -0.009 0.000 2.097 145 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 145 K C 1.804 178.512 176.600 0.181 0.000 1.050 145 K CA 1.013 57.337 56.287 0.061 0.000 0.938 145 K CB -0.670 31.854 32.500 0.040 0.000 0.718 145 K HN 0.562 nan 8.250 nan 0.000 0.442 146 Y N 1.830 122.139 120.300 0.015 0.000 2.114 146 Y HA -0.221 4.328 4.550 -0.003 0.000 0.282 146 Y C 2.460 178.389 175.900 0.048 0.000 1.165 146 Y CA 1.053 59.197 58.100 0.074 0.000 1.148 146 Y CB -0.672 37.835 38.460 0.078 0.000 0.972 146 Y HN 0.113 nan 8.280 nan 0.000 0.504 147 K N 0.545 121.050 120.400 0.174 0.000 2.057 147 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 147 K C 1.793 178.431 176.600 0.063 0.000 1.049 147 K CA 1.821 58.155 56.287 0.078 0.000 0.931 147 K CB -0.101 32.421 32.500 0.035 0.000 0.714 147 K HN 0.398 nan 8.250 nan 0.000 0.440 148 E N 0.423 120.662 120.200 0.066 0.000 2.150 148 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 148 E C 1.851 178.480 176.600 0.049 0.000 0.985 148 E CA 0.916 57.345 56.400 0.048 0.000 0.814 148 E CB 0.013 29.739 29.700 0.044 0.000 0.752 148 E HN 0.333 nan 8.360 nan 0.000 0.466 149 L N -0.526 120.740 121.223 0.072 0.000 2.554 149 L HA 0.104 4.443 4.340 -0.001 0.000 0.226 149 L C 1.390 178.284 176.870 0.039 0.000 1.137 149 L CA 0.500 55.371 54.840 0.052 0.000 0.863 149 L CB 0.076 42.172 42.059 0.063 0.000 0.985 149 L HN 0.334 nan 8.230 nan 0.000 0.451 150 G N -1.216 107.616 108.800 0.053 0.000 2.163 150 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.213 150 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.213 150 G C 0.335 175.282 174.900 0.079 0.000 0.991 150 G CA 0.252 45.378 45.100 0.043 0.000 0.653 150 G HN 0.281 nan 8.290 nan 0.000 0.518 151 Y N 0.100 120.349 120.300 -0.086 0.000 2.569 151 Y HA 0.406 4.958 4.550 0.002 0.000 0.278 151 Y C 1.467 177.316 175.900 -0.086 0.000 1.130 151 Y CA 1.409 59.421 58.100 -0.146 0.000 1.280 151 Y CB 0.107 38.364 38.460 -0.338 0.000 1.379 151 Y HN 0.274 nan 8.280 nan 0.000 0.508 152 Q N 1.774 121.504 119.800 -0.115 0.000 2.423 152 Q HA -0.125 4.214 4.340 -0.001 0.000 0.332 152 Q C -0.383 175.356 176.000 -0.435 0.000 1.355 152 Q CA 0.788 56.511 55.803 -0.134 0.000 0.947 152 Q CB -1.467 27.231 28.738 -0.067 0.000 1.189 152 Q HN 0.705 nan 8.270 nan 0.000 0.418 153 G N 0.000 108.214 108.800 -0.976 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 44.552 45.100 -0.913 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925