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 112m_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 0.000 176.297 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 V N 2.495 122.400 119.914 -0.015 0.000 2.623 1 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 1 V C -0.730 175.336 176.094 -0.046 0.000 1.054 1 V CA -0.617 61.681 62.300 -0.003 0.000 0.882 1 V CB 1.958 33.788 31.823 0.012 0.000 1.002 1 V HN 0.787 nan 8.190 nan 0.000 0.424 2 L N 3.489 124.660 121.223 -0.087 0.000 2.399 2 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 2 L C 0.891 177.679 176.870 -0.137 0.000 1.114 2 L CA 0.592 55.258 54.840 -0.290 0.000 0.804 2 L CB 1.651 43.169 42.059 -0.901 0.000 1.146 2 L HN 0.895 nan 8.230 nan 0.000 0.451 3 S N -0.010 115.603 115.700 -0.145 0.000 2.652 3 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 3 S C 0.894 175.536 174.600 0.070 0.000 1.243 3 S CA -0.403 57.790 58.200 -0.011 0.000 0.999 3 S CB 1.152 64.337 63.200 -0.026 0.000 0.973 3 S HN 0.616 nan 8.310 nan 0.000 0.544 4 E N 1.758 122.052 120.200 0.156 0.000 2.085 4 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 4 E C 2.009 178.703 176.600 0.157 0.000 0.994 4 E CA 1.963 58.495 56.400 0.220 0.000 0.801 4 E CB -1.163 28.619 29.700 0.138 0.000 0.743 4 E HN 0.860 nan 8.360 nan 0.000 0.453 5 G N 0.222 109.064 108.800 0.069 0.000 2.422 5 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 5 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 5 G C 1.413 176.323 174.900 0.018 0.000 1.146 5 G CA 0.893 46.015 45.100 0.037 0.000 0.769 5 G HN 0.381 nan 8.290 nan 0.000 0.547 6 E N -0.545 119.626 120.200 -0.048 0.000 2.106 6 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 6 E C 2.184 178.714 176.600 -0.116 0.000 0.984 6 E CA 0.554 56.871 56.400 -0.139 0.000 0.806 6 E CB -0.188 29.346 29.700 -0.277 0.000 0.750 6 E HN 0.717 nan 8.360 nan 0.000 0.458 7 W N 1.351 122.657 121.300 0.011 0.000 2.363 7 W HA -0.163 4.497 4.660 0.000 0.000 0.296 7 W C 2.562 179.101 176.519 0.034 0.000 1.212 7 W CA 0.196 57.548 57.345 0.012 0.000 1.260 7 W CB 0.135 29.595 29.460 -0.000 0.000 1.131 7 W HN 0.049 nan 8.180 nan 0.000 0.530 8 Q N 0.303 120.259 119.800 0.260 0.000 2.084 8 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 8 Q C 2.227 178.336 176.000 0.182 0.000 0.978 8 Q CA 1.382 57.295 55.803 0.183 0.000 0.844 8 Q CB -1.056 27.747 28.738 0.108 0.000 0.898 8 Q HN 0.445 nan 8.270 nan 0.000 0.426 9 L N -0.265 121.039 121.223 0.136 0.000 2.083 9 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 9 L C 2.430 179.430 176.870 0.217 0.000 1.083 9 L CA 0.762 55.690 54.840 0.147 0.000 0.752 9 L CB -0.537 41.560 42.059 0.063 0.000 0.899 9 L HN 0.038 nan 8.230 nan 0.000 0.433 10 V N 0.111 120.146 119.914 0.202 0.000 2.270 10 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 10 V C 2.327 178.596 176.094 0.292 0.000 1.043 10 V CA 1.595 64.043 62.300 0.247 0.000 1.014 10 V CB -0.302 31.660 31.823 0.232 0.000 0.645 10 V HN 0.345 nan 8.190 nan 0.000 0.447 11 L N -0.615 120.777 121.223 0.283 0.000 2.275 11 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 11 L C 2.512 179.532 176.870 0.250 0.000 1.119 11 L CA 1.451 56.446 54.840 0.258 0.000 0.790 11 L CB -0.740 41.436 42.059 0.194 0.000 0.919 11 L HN 0.477 nan 8.230 nan 0.000 0.443 12 H N -0.329 118.827 119.070 0.143 0.000 2.326 12 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 12 H C 2.105 177.469 175.328 0.060 0.000 1.081 12 H CA 1.935 58.037 56.048 0.091 0.000 1.334 12 H CB -0.052 29.757 29.762 0.079 0.000 1.385 12 H HN 0.041 nan 8.280 nan 0.000 0.504 13 V N 0.387 120.319 119.914 0.030 0.000 2.667 13 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 13 V C 2.048 178.041 176.094 -0.168 0.000 1.065 13 V CA 1.530 63.761 62.300 -0.115 0.000 1.083 13 V CB -0.583 31.310 31.823 0.116 0.000 0.692 13 V HN 0.696 nan 8.190 nan 0.000 0.468 14 W N 0.395 121.610 121.300 -0.142 0.000 2.425 14 W HA -0.097 4.563 4.660 -0.000 0.000 0.277 14 W C 2.191 178.591 176.519 -0.199 0.000 1.231 14 W CA 1.341 58.593 57.345 -0.156 0.000 1.248 14 W CB -0.161 29.263 29.460 -0.059 0.000 1.117 14 W HN 0.428 nan 8.180 nan 0.000 0.568 15 A N 0.916 123.683 122.820 -0.088 0.000 1.933 15 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 15 A C 1.963 179.367 177.584 -0.301 0.000 1.175 15 A CA 1.502 53.452 52.037 -0.145 0.000 0.628 15 A CB -0.576 18.372 19.000 -0.086 0.000 0.814 15 A HN 0.037 nan 8.150 nan 0.000 0.444 16 K N -0.141 120.004 120.400 -0.425 0.000 2.097 16 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 16 K C 1.940 178.191 176.600 -0.582 0.000 1.050 16 K CA 1.218 57.212 56.287 -0.488 0.000 0.938 16 K CB -1.073 30.972 32.500 -0.758 0.000 0.718 16 K HN 0.352 nan 8.250 nan 0.000 0.442 17 V N 1.937 121.336 119.914 -0.858 0.000 2.407 17 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 17 V C 1.936 177.481 176.094 -0.915 0.000 1.055 17 V CA 1.683 63.221 62.300 -1.269 0.000 1.049 17 V CB -0.482 30.426 31.823 -1.525 0.000 0.662 17 V HN 0.384 nan 8.190 nan 0.000 0.455 18 E N 0.180 119.972 120.200 -0.680 0.000 2.409 18 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 18 E C 2.155 178.623 176.600 -0.220 0.000 1.024 18 E CA 0.820 56.990 56.400 -0.383 0.000 0.861 18 E CB -0.202 29.355 29.700 -0.239 0.000 0.788 18 E HN 0.629 nan 8.360 nan 0.000 0.521 19 A N 1.353 124.048 122.820 -0.208 0.000 2.066 19 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 19 A C 0.951 178.509 177.584 -0.044 0.000 1.157 19 A CA 1.067 53.047 52.037 -0.095 0.000 0.670 19 A CB 0.282 19.243 19.000 -0.064 0.000 0.804 19 A HN 0.118 nan 8.150 nan 0.000 0.453 20 D N -1.625 118.755 120.400 -0.034 0.000 2.934 20 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 20 D C 0.629 176.977 176.300 0.080 0.000 1.293 20 D CA -0.209 53.823 54.000 0.053 0.000 0.812 20 D CB 0.180 41.051 40.800 0.118 0.000 1.439 20 D HN -0.129 nan 8.370 nan 0.000 0.555 21 V N 1.399 121.286 119.914 -0.045 0.000 2.343 21 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 21 V C 2.620 178.712 176.094 -0.003 0.000 1.051 21 V CA 2.232 64.488 62.300 -0.073 0.000 1.036 21 V CB -0.748 31.029 31.823 -0.077 0.000 0.654 21 V HN 0.559 nan 8.190 nan 0.000 0.451 22 A N 0.656 123.478 122.820 0.004 0.000 1.883 22 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 22 A C 2.434 180.013 177.584 -0.008 0.000 1.186 22 A CA 2.093 54.131 52.037 0.002 0.000 0.624 22 A CB -1.282 17.718 19.000 0.001 0.000 0.822 22 A HN 0.532 nan 8.150 nan 0.000 0.444 23 G N -1.566 107.230 108.800 -0.008 0.000 2.402 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 23 G C 1.390 176.223 174.900 -0.112 0.000 1.162 23 G CA 1.250 46.310 45.100 -0.067 0.000 0.777 23 G HN 0.687 nan 8.290 nan 0.000 0.539 24 H N 0.069 119.076 119.070 -0.105 0.000 2.389 24 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 24 H C 2.806 178.071 175.328 -0.106 0.000 1.081 24 H CA 1.292 57.268 56.048 -0.120 0.000 1.345 24 H CB -0.203 29.457 29.762 -0.170 0.000 1.393 24 H HN 0.350 nan 8.280 nan 0.000 0.520 25 G N -0.125 108.690 108.800 0.025 0.000 2.408 25 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 25 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 25 G C 1.549 176.414 174.900 -0.059 0.000 1.150 25 G CA 0.524 45.615 45.100 -0.015 0.000 0.776 25 G HN 0.377 nan 8.290 nan 0.000 0.542 26 Q N -0.086 119.674 119.800 -0.067 0.000 2.020 26 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 26 Q C 2.300 178.234 176.000 -0.111 0.000 0.982 26 Q CA 1.525 57.272 55.803 -0.092 0.000 0.838 26 Q CB -0.071 28.618 28.738 -0.082 0.000 0.899 26 Q HN 0.315 nan 8.270 nan 0.000 0.423 27 D N 0.333 120.667 120.400 -0.109 0.000 2.106 27 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 27 D C 1.785 178.025 176.300 -0.101 0.000 0.997 27 D CA 1.168 55.103 54.000 -0.109 0.000 0.834 27 D CB -0.234 40.485 40.800 -0.135 0.000 0.956 27 D HN 0.254 nan 8.370 nan 0.000 0.448 28 I N 0.339 120.857 120.570 -0.086 0.000 2.179 28 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 28 I C 2.408 178.413 176.117 -0.187 0.000 1.088 28 I CA 0.749 62.000 61.300 -0.082 0.000 1.357 28 I CB -0.188 37.794 38.000 -0.028 0.000 1.051 28 I HN 0.022 nan 8.210 nan 0.000 0.409 29 L N 0.267 121.332 121.223 -0.262 0.000 2.093 29 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 29 L C 2.527 178.992 176.870 -0.676 0.000 1.085 29 L CA 1.493 55.998 54.840 -0.559 0.000 0.755 29 L CB -0.455 41.322 42.059 -0.470 0.000 0.904 29 L HN 0.264 nan 8.230 nan 0.000 0.435 30 I N -0.300 120.089 120.570 -0.302 0.000 2.315 30 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 30 I C 2.797 178.831 176.117 -0.138 0.000 1.117 30 I CA 0.716 61.931 61.300 -0.142 0.000 1.404 30 I CB -0.264 37.685 38.000 -0.085 0.000 1.071 30 I HN 0.256 nan 8.210 nan 0.000 0.419 31 R N 1.913 122.317 120.500 -0.160 0.000 2.073 31 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 31 R C 2.129 178.339 176.300 -0.150 0.000 1.134 31 R CA 1.819 57.831 56.100 -0.147 0.000 0.952 31 R CB -1.159 29.068 30.300 -0.122 0.000 0.850 31 R HN 0.286 nan 8.270 nan 0.000 0.433 32 L N -0.221 120.885 121.223 -0.194 0.000 2.017 32 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 32 L C 1.911 178.758 176.870 -0.038 0.000 1.073 32 L CA 1.799 56.557 54.840 -0.136 0.000 0.745 32 L CB -0.703 41.198 42.059 -0.262 0.000 0.894 32 L HN 0.154 nan 8.230 nan 0.000 0.432 33 F N 0.251 120.176 119.950 -0.042 0.000 2.234 33 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 33 F C 2.363 178.115 175.800 -0.080 0.000 1.087 33 F CA 1.068 59.035 58.000 -0.055 0.000 1.340 33 F CB -0.899 38.046 39.000 -0.091 0.000 1.031 33 F HN 0.159 nan 8.300 nan 0.000 0.500 34 K N -0.565 119.871 120.400 0.060 0.000 2.098 34 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 34 K C 2.197 178.716 176.600 -0.135 0.000 1.051 34 K CA 1.224 57.489 56.287 -0.036 0.000 0.957 34 K CB -0.330 32.133 32.500 -0.063 0.000 0.738 34 K HN 0.044 nan 8.250 nan 0.000 0.447 35 S N 0.181 115.748 115.700 -0.220 0.000 2.383 35 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 35 S C 0.491 174.621 174.600 -0.784 0.000 1.026 35 S CA 0.861 58.769 58.200 -0.485 0.000 0.981 35 S CB -0.066 62.819 63.200 -0.527 0.000 0.818 35 S HN 0.324 nan 8.310 nan 0.000 0.472 36 H N -0.621 118.322 119.070 -0.211 0.000 2.488 36 H HA 0.242 4.798 4.556 -0.000 0.000 0.237 36 H C -2.434 172.851 175.328 -0.072 0.000 1.395 36 H CA -1.594 54.301 56.048 -0.255 0.000 1.491 36 H CB 0.882 30.302 29.762 -0.569 0.000 1.567 36 H HN 0.131 nan 8.280 nan 0.000 0.508 37 P HA -0.233 nan 4.420 nan 0.000 0.218 37 P C 1.830 179.180 177.300 0.083 0.000 1.146 37 P CA 1.299 64.435 63.100 0.061 0.000 0.813 37 P CB 0.413 32.124 31.700 0.018 0.000 0.778 38 E N -0.177 120.076 120.200 0.089 0.000 2.153 38 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 38 E C 1.535 178.202 176.600 0.112 0.000 0.988 38 E CA 2.153 58.625 56.400 0.120 0.000 0.811 38 E CB -1.733 28.073 29.700 0.177 0.000 0.746 38 E HN 0.323 nan 8.360 nan 0.000 0.466 39 T N -0.119 114.448 114.554 0.022 0.000 2.833 39 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 39 T C 1.977 176.915 174.700 0.396 0.000 1.054 39 T CA 1.080 63.226 62.100 0.076 0.000 1.135 39 T CB -0.413 68.541 68.868 0.145 0.000 0.869 39 T HN 0.121 nan 8.240 nan 0.000 0.466 40 L N 1.635 122.996 121.223 0.230 0.000 2.191 40 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 40 L C 2.383 179.355 176.870 0.169 0.000 1.103 40 L CA 1.552 56.383 54.840 -0.015 0.000 0.769 40 L CB -0.818 41.079 42.059 -0.269 0.000 0.908 40 L HN 0.344 nan 8.230 nan 0.000 0.438 41 E N -0.845 119.457 120.200 0.170 0.000 2.204 41 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 41 E C 1.675 178.360 176.600 0.142 0.000 0.990 41 E CA 0.598 57.084 56.400 0.144 0.000 0.821 41 E CB -0.015 29.769 29.700 0.141 0.000 0.750 41 E HN 0.361 nan 8.360 nan 0.000 0.477 42 K N 0.162 120.672 120.400 0.184 0.000 2.365 42 K HA -0.013 4.307 4.320 -0.000 0.000 0.199 42 K C 0.003 176.438 176.600 -0.274 0.000 1.045 42 K CA 0.511 56.783 56.287 -0.025 0.000 0.962 42 K CB 0.036 32.511 32.500 -0.042 0.000 0.759 42 K HN 0.060 nan 8.250 nan 0.000 0.469 43 F N 1.362 121.317 119.950 0.008 0.000 2.308 43 F HA 0.162 4.689 4.527 -0.001 0.000 0.370 43 F C 0.992 176.707 175.800 -0.141 0.000 1.100 43 F CA -0.855 57.084 58.000 -0.103 0.000 1.108 43 F CB 1.141 40.116 39.000 -0.042 0.000 1.293 43 F HN -0.172 nan 8.300 nan 0.000 0.478 44 D N 1.238 121.607 120.400 -0.051 0.000 2.218 44 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 44 D C 2.146 178.381 176.300 -0.108 0.000 0.976 44 D CA 1.130 55.093 54.000 -0.062 0.000 0.853 44 D CB 0.085 40.835 40.800 -0.083 0.000 0.939 44 D HN 0.484 nan 8.370 nan 0.000 0.481 45 R N -0.582 119.772 120.500 -0.244 0.000 2.115 45 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 45 R C 1.209 177.404 176.300 -0.174 0.000 1.100 45 R CA 0.696 56.571 56.100 -0.374 0.000 0.980 45 R CB 0.020 29.900 30.300 -0.701 0.000 0.875 45 R HN 0.204 nan 8.270 nan 0.000 0.445 46 F N 0.004 120.036 119.950 0.137 0.000 2.721 46 F HA 0.242 4.768 4.527 -0.001 0.000 0.301 46 F C 1.684 177.511 175.800 0.045 0.000 1.096 46 F CA -0.330 57.715 58.000 0.076 0.000 1.308 46 F CB -0.051 38.818 39.000 -0.219 0.000 1.086 46 F HN -0.226 nan 8.300 nan 0.000 0.587 47 K N 0.380 120.915 120.400 0.225 0.000 2.113 47 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 47 K C 2.063 178.743 176.600 0.132 0.000 1.047 47 K CA 1.815 58.178 56.287 0.126 0.000 0.928 47 K CB -0.422 32.135 32.500 0.096 0.000 0.716 47 K HN 0.397 nan 8.250 nan 0.000 0.446 48 H N 0.290 119.368 119.070 0.014 0.000 2.546 48 H HA -0.012 4.544 4.556 -0.000 0.000 0.277 48 H C 0.215 175.546 175.328 0.005 0.000 1.004 48 H CA 0.320 56.374 56.048 0.010 0.000 1.231 48 H CB -0.765 29.006 29.762 0.016 0.000 1.382 48 H HN 0.075 nan 8.280 nan 0.000 0.580 49 L N 2.288 123.247 121.223 -0.440 0.000 2.485 49 L HA 0.064 4.404 4.340 -0.000 0.000 0.279 49 L C 1.242 177.996 176.870 -0.192 0.000 1.124 49 L CA -0.004 54.597 54.840 -0.398 0.000 0.888 49 L CB 0.697 42.556 42.059 -0.334 0.000 1.217 49 L HN 0.133 nan 8.230 nan 0.000 0.464 50 K N 1.036 121.348 120.400 -0.146 0.000 2.137 50 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 50 K C 0.831 177.388 176.600 -0.071 0.000 1.052 50 K CA 0.913 57.150 56.287 -0.083 0.000 0.961 50 K CB 0.167 32.634 32.500 -0.056 0.000 0.741 50 K HN 0.740 nan 8.250 nan 0.000 0.452 51 T N -2.739 111.768 114.554 -0.077 0.000 2.907 51 T HA 0.194 4.544 4.350 -0.000 0.000 0.290 51 T C 0.791 175.454 174.700 -0.062 0.000 1.066 51 T CA -0.939 61.125 62.100 -0.060 0.000 1.012 51 T CB 2.246 71.085 68.868 -0.048 0.000 1.184 51 T HN 0.081 nan 8.240 nan 0.000 0.522 52 E N 0.280 120.451 120.200 -0.049 0.000 2.110 52 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 52 E C 2.220 178.789 176.600 -0.052 0.000 0.988 52 E CA 1.293 57.665 56.400 -0.047 0.000 0.804 52 E CB -0.504 29.171 29.700 -0.043 0.000 0.745 52 E HN 0.752 nan 8.360 nan 0.000 0.458 53 A N 1.102 123.893 122.820 -0.048 0.000 1.902 53 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 53 A C 1.925 179.478 177.584 -0.051 0.000 1.181 53 A CA 1.667 53.677 52.037 -0.045 0.000 0.623 53 A CB -0.477 18.500 19.000 -0.037 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.443 54 E N -0.730 119.432 120.200 -0.064 0.000 2.106 54 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 54 E C 2.084 178.627 176.600 -0.094 0.000 0.984 54 E CA 1.314 57.666 56.400 -0.080 0.000 0.806 54 E CB -0.259 29.373 29.700 -0.112 0.000 0.750 54 E HN 0.670 nan 8.360 nan 0.000 0.458 55 M N 0.572 120.113 119.600 -0.099 0.000 2.132 55 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 55 M C 2.123 178.369 176.300 -0.091 0.000 1.065 55 M CA 1.432 56.666 55.300 -0.110 0.000 1.122 55 M CB -0.119 32.435 32.600 -0.076 0.000 1.365 55 M HN -0.076 nan 8.290 nan 0.000 0.411 56 K N 0.147 120.505 120.400 -0.069 0.000 2.148 56 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 56 K C 1.801 178.373 176.600 -0.046 0.000 1.050 56 K CA 1.296 57.547 56.287 -0.059 0.000 0.942 56 K CB -0.115 32.353 32.500 -0.053 0.000 0.724 56 K HN 0.287 nan 8.250 nan 0.000 0.446 57 A N 0.770 123.566 122.820 -0.040 0.000 2.218 57 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 57 A C 0.923 178.503 177.584 -0.008 0.000 1.168 57 A CA -0.016 52.008 52.037 -0.022 0.000 0.804 57 A CB 0.162 19.152 19.000 -0.017 0.000 0.834 57 A HN 0.130 nan 8.150 nan 0.000 0.482 58 S N -0.098 115.590 115.700 -0.020 0.000 2.481 58 S HA 0.203 4.673 4.470 -0.000 0.000 0.276 58 S C 0.889 175.504 174.600 0.024 0.000 1.247 58 S CA -0.175 58.032 58.200 0.013 0.000 1.053 58 S CB 0.860 64.051 63.200 -0.015 0.000 0.925 58 S HN 0.422 nan 8.310 nan 0.000 0.491 59 E N 3.455 123.692 120.200 0.062 0.000 2.158 59 E HA -0.030 4.319 4.350 -0.000 0.000 0.191 59 E C 1.067 177.733 176.600 0.109 0.000 0.982 59 E CA 1.218 57.658 56.400 0.067 0.000 0.823 59 E CB 0.020 29.759 29.700 0.065 0.000 0.766 59 E HN 0.730 nan 8.360 nan 0.000 0.468 60 D N -0.087 120.418 120.400 0.175 0.000 2.144 60 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 60 D C 1.960 178.467 176.300 0.345 0.000 0.978 60 D CA 0.538 54.714 54.000 0.294 0.000 0.833 60 D CB -0.139 40.898 40.800 0.394 0.000 0.961 60 D HN 0.220 nan 8.370 nan 0.000 0.470 61 L N 0.778 122.047 121.223 0.077 0.000 2.027 61 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 61 L C 2.277 179.113 176.870 -0.057 0.000 1.074 61 L CA 1.504 56.142 54.840 -0.337 0.000 0.745 61 L CB -0.111 41.608 42.059 -0.567 0.000 0.898 61 L HN -0.104 nan 8.230 nan 0.000 0.433 62 K N -0.080 120.312 120.400 -0.013 0.000 2.057 62 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 62 K C 2.109 178.746 176.600 0.061 0.000 1.049 62 K CA 1.630 57.922 56.287 0.009 0.000 0.931 62 K CB -0.031 32.472 32.500 0.005 0.000 0.714 62 K HN 0.279 nan 8.250 nan 0.000 0.440 63 K N -0.711 119.755 120.400 0.111 0.000 2.097 63 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 63 K C 2.190 178.899 176.600 0.182 0.000 1.049 63 K CA 1.634 58.002 56.287 0.135 0.000 0.933 63 K CB -0.278 32.313 32.500 0.152 0.000 0.717 63 K HN 0.318 nan 8.250 nan 0.000 0.442 64 H N 0.140 119.307 119.070 0.162 0.000 2.462 64 H HA -0.001 4.555 4.556 -0.001 0.000 0.292 64 H C 1.906 177.320 175.328 0.143 0.000 1.049 64 H CA 1.416 57.587 56.048 0.206 0.000 1.334 64 H CB -0.221 29.762 29.762 0.368 0.000 1.404 64 H HN 0.259 nan 8.280 nan 0.000 0.544 65 G N -0.432 108.403 108.800 0.060 0.000 2.408 65 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 65 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 65 G C 1.759 176.648 174.900 -0.019 0.000 1.150 65 G CA 0.979 46.071 45.100 -0.014 0.000 0.776 65 G HN 0.357 nan 8.290 nan 0.000 0.542 66 V N 1.024 120.942 119.914 0.007 0.000 2.358 66 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 66 V C 3.132 179.232 176.094 0.011 0.000 1.047 66 V CA 2.285 64.594 62.300 0.015 0.000 1.035 66 V CB -0.890 30.951 31.823 0.030 0.000 0.658 66 V HN 0.368 nan 8.190 nan 0.000 0.452 67 T N 0.063 114.609 114.554 -0.013 0.000 2.746 67 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 67 T C 1.952 176.621 174.700 -0.053 0.000 1.039 67 T CA 1.630 63.717 62.100 -0.023 0.000 1.142 67 T CB -0.191 68.664 68.868 -0.023 0.000 0.866 67 T HN 0.289 nan 8.240 nan 0.000 0.444 68 V N 1.573 121.407 119.914 -0.134 0.000 2.270 68 V HA -0.083 4.036 4.120 -0.000 0.000 0.245 68 V C 2.511 178.619 176.094 0.024 0.000 1.043 68 V CA 1.429 63.690 62.300 -0.065 0.000 1.014 68 V CB -0.661 31.120 31.823 -0.069 0.000 0.645 68 V HN 0.438 nan 8.190 nan 0.000 0.447 69 L N -0.258 121.004 121.223 0.066 0.000 2.141 69 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 69 L C 2.573 179.593 176.870 0.250 0.000 1.094 69 L CA 1.751 56.712 54.840 0.201 0.000 0.763 69 L CB -0.988 41.156 42.059 0.141 0.000 0.908 69 L HN 0.395 nan 8.230 nan 0.000 0.437 70 T N -0.080 114.554 114.554 0.132 0.000 2.821 70 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 70 T C 2.039 176.783 174.700 0.073 0.000 1.046 70 T CA 1.188 63.359 62.100 0.119 0.000 1.139 70 T CB -0.083 68.829 68.868 0.073 0.000 0.871 70 T HN 0.426 nan 8.240 nan 0.000 0.454 71 A N 1.350 124.194 122.820 0.040 0.000 1.873 71 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 71 A C 2.226 179.769 177.584 -0.069 0.000 1.186 71 A CA 1.156 53.196 52.037 0.005 0.000 0.616 71 A CB -0.786 18.228 19.000 0.023 0.000 0.823 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.159 121.317 121.223 -0.109 0.000 2.093 72 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 72 L C 2.337 178.963 176.870 -0.408 0.000 1.085 72 L CA 2.220 56.881 54.840 -0.297 0.000 0.755 72 L CB -0.975 40.914 42.059 -0.284 0.000 0.904 72 L HN 0.290 nan 8.230 nan 0.000 0.435 73 G N -0.951 107.699 108.800 -0.251 0.000 2.418 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 73 G C 1.583 176.325 174.900 -0.264 0.000 1.158 73 G CA 0.698 45.568 45.100 -0.382 0.000 0.771 73 G HN 0.616 nan 8.290 nan 0.000 0.545 74 A N 0.287 123.038 122.820 -0.115 0.000 2.015 74 A HA 0.147 4.466 4.320 -0.000 0.000 0.219 74 A C 2.343 179.864 177.584 -0.105 0.000 1.163 74 A CA 0.989 52.979 52.037 -0.078 0.000 0.646 74 A CB -0.234 18.752 19.000 -0.024 0.000 0.806 74 A HN 0.408 nan 8.150 nan 0.000 0.448 75 I N -0.637 119.845 120.570 -0.147 0.000 2.277 75 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 75 I C 2.258 178.309 176.117 -0.111 0.000 1.094 75 I CA 0.803 62.050 61.300 -0.089 0.000 1.393 75 I CB -0.281 37.633 38.000 -0.143 0.000 1.078 75 I HN 0.262 nan 8.210 nan 0.000 0.417 76 L N 0.604 121.675 121.223 -0.253 0.000 2.042 76 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 76 L C 2.334 179.013 176.870 -0.319 0.000 1.076 76 L CA 1.525 56.223 54.840 -0.236 0.000 0.749 76 L CB -0.637 41.165 42.059 -0.428 0.000 0.893 76 L HN 0.177 nan 8.230 nan 0.000 0.432 77 K N -0.199 120.031 120.400 -0.285 0.000 2.442 77 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 77 K C 1.772 178.217 176.600 -0.259 0.000 1.042 77 K CA 0.570 56.718 56.287 -0.230 0.000 0.958 77 K CB 0.071 32.489 32.500 -0.136 0.000 0.766 77 K HN 0.121 nan 8.250 nan 0.000 0.474 78 K N 0.862 121.107 120.400 -0.258 0.000 2.418 78 K HA 0.008 4.328 4.320 -0.000 0.000 0.195 78 K C 0.028 176.386 176.600 -0.403 0.000 1.035 78 K CA 0.385 56.541 56.287 -0.218 0.000 1.003 78 K CB 0.123 32.571 32.500 -0.088 0.000 0.793 78 K HN 0.063 nan 8.250 nan 0.000 0.494 79 K N -0.012 119.894 120.400 -0.823 0.000 3.257 79 K HA -0.261 4.059 4.320 -0.000 0.000 0.270 79 K C 0.698 176.692 176.600 -1.011 0.000 0.984 79 K CA 0.282 55.562 56.287 -1.678 0.000 0.739 79 K CB -1.821 29.824 32.500 -1.425 0.000 1.351 79 K HN 0.495 nan 8.250 nan 0.000 0.463 80 G N -0.491 107.912 108.800 -0.661 0.000 2.308 80 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 80 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 80 G C -0.035 174.345 174.900 -0.866 0.000 1.032 80 G CA 0.227 44.963 45.100 -0.607 0.000 0.623 80 G HN 0.580 nan 8.290 nan 0.000 0.506 81 H N 1.513 120.343 119.070 -0.399 0.000 2.768 81 H HA 0.434 4.990 4.556 0.000 0.000 0.228 81 H C 1.334 176.577 175.328 -0.142 0.000 1.812 81 H CA 0.460 56.366 56.048 -0.236 0.000 1.273 81 H CB -0.573 29.093 29.762 -0.159 0.000 1.631 81 H HN 0.791 nan 8.280 nan 0.000 0.526 82 H N -0.188 118.898 119.070 0.027 0.000 2.505 82 H HA 0.067 4.623 4.556 -0.001 0.000 0.286 82 H C 0.890 176.243 175.328 0.043 0.000 1.072 82 H CA -0.204 55.860 56.048 0.027 0.000 1.141 82 H CB 0.598 30.375 29.762 0.025 0.000 1.550 82 H HN 0.477 nan 8.280 nan 0.000 0.547 83 E N 1.930 122.292 120.200 0.269 0.000 2.049 83 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 83 E C 2.085 178.752 176.600 0.113 0.000 1.007 83 E CA 1.364 57.871 56.400 0.178 0.000 0.809 83 E CB -0.552 29.220 29.700 0.119 0.000 0.749 83 E HN 0.493 nan 8.360 nan 0.000 0.450 84 A N 1.468 124.345 122.820 0.094 0.000 1.940 84 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 84 A C 2.000 179.623 177.584 0.066 0.000 1.176 84 A CA 1.873 53.949 52.037 0.066 0.000 0.631 84 A CB -0.464 18.567 19.000 0.051 0.000 0.814 84 A HN 0.234 nan 8.150 nan 0.000 0.446 85 E N -0.789 119.459 120.200 0.080 0.000 2.274 85 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 85 E C 1.622 178.259 176.600 0.061 0.000 0.996 85 E CA 0.382 56.823 56.400 0.067 0.000 0.840 85 E CB -0.156 29.585 29.700 0.068 0.000 0.772 85 E HN 0.472 nan 8.360 nan 0.000 0.491 86 L N 0.479 121.735 121.223 0.054 0.000 2.162 86 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 86 L C 1.755 178.647 176.870 0.036 0.000 1.086 86 L CA 1.321 56.173 54.840 0.020 0.000 0.778 86 L CB -0.149 41.888 42.059 -0.037 0.000 0.928 86 L HN -0.054 nan 8.230 nan 0.000 0.446 87 K N 0.047 120.475 120.400 0.048 0.000 2.015 87 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 87 K C -0.486 176.151 176.600 0.061 0.000 1.052 87 K CA 2.189 58.507 56.287 0.051 0.000 0.937 87 K CB -1.358 31.170 32.500 0.046 0.000 0.719 87 K HN 0.318 nan 8.250 nan 0.000 0.446 88 P HA -0.137 nan 4.420 nan 0.000 0.221 88 P C 1.393 178.764 177.300 0.119 0.000 1.150 88 P CA 0.978 64.124 63.100 0.077 0.000 0.800 88 P CB 0.135 31.878 31.700 0.072 0.000 0.787 89 L N 0.283 121.580 121.223 0.124 0.000 2.072 89 L HA 0.048 4.387 4.340 -0.000 0.000 0.205 89 L C 2.540 179.531 176.870 0.201 0.000 1.079 89 L CA 1.811 56.749 54.840 0.164 0.000 0.752 89 L CB -1.424 40.689 42.059 0.091 0.000 0.906 89 L HN -0.098 nan 8.230 nan 0.000 0.436 90 A N -1.284 121.620 122.820 0.140 0.000 1.929 90 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 90 A C 2.279 179.989 177.584 0.210 0.000 1.176 90 A CA 1.462 53.631 52.037 0.220 0.000 0.628 90 A CB -0.589 18.502 19.000 0.151 0.000 0.816 90 A HN 0.593 nan 8.150 nan 0.000 0.444 91 Q N 0.549 120.415 119.800 0.110 0.000 2.050 91 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 91 Q C 2.293 178.268 176.000 -0.042 0.000 0.980 91 Q CA 2.579 58.395 55.803 0.022 0.000 0.840 91 Q CB -0.221 28.523 28.738 0.011 0.000 0.898 91 Q HN 0.765 nan 8.270 nan 0.000 0.424 92 S N -0.706 115.000 115.700 0.010 0.000 2.368 92 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 92 S C 1.568 175.994 174.600 -0.289 0.000 1.029 92 S CA 1.393 59.500 58.200 -0.155 0.000 0.988 92 S CB -0.635 62.550 63.200 -0.025 0.000 0.838 92 S HN 0.536 nan 8.310 nan 0.000 0.462 93 H N 1.584 120.656 119.070 0.003 0.000 2.495 93 H HA 0.434 4.990 4.556 -0.001 0.000 0.287 93 H C 2.281 177.481 175.328 -0.215 0.000 1.033 93 H CA 0.985 57.093 56.048 0.102 0.000 1.307 93 H CB -0.367 29.571 29.762 0.294 0.000 1.401 93 H HN 0.595 nan 8.280 nan 0.000 0.555 94 A N -0.377 122.244 122.820 -0.331 0.000 1.862 94 A HA -0.053 4.267 4.320 -0.000 0.000 0.211 94 A C 2.304 179.373 177.584 -0.857 0.000 1.220 94 A CA 1.448 52.866 52.037 -1.033 0.000 0.616 94 A CB -0.618 17.862 19.000 -0.867 0.000 0.878 94 A HN 0.360 nan 8.150 nan 0.000 0.453 95 T N -0.261 114.009 114.554 -0.473 0.000 2.770 95 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 95 T C 2.009 176.510 174.700 -0.332 0.000 1.039 95 T CA 1.516 63.411 62.100 -0.341 0.000 1.142 95 T CB -0.085 68.654 68.868 -0.216 0.000 0.868 95 T HN 0.431 nan 8.240 nan 0.000 0.435 96 K N -0.006 120.152 120.400 -0.404 0.000 2.017 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 96 K C 2.371 178.715 176.600 -0.426 0.000 1.035 96 K CA 0.898 56.910 56.287 -0.457 0.000 0.947 96 K CB -0.054 32.052 32.500 -0.657 0.000 0.749 96 K HN 0.365 nan 8.250 nan 0.000 0.443 97 H N 0.483 119.394 119.070 -0.265 0.000 2.436 97 H HA 0.095 4.650 4.556 -0.001 0.000 0.294 97 H C 0.149 175.333 175.328 -0.240 0.000 1.048 97 H CA 0.670 56.556 56.048 -0.271 0.000 1.353 97 H CB 0.075 29.621 29.762 -0.360 0.000 1.414 97 H HN 0.126 nan 8.280 nan 0.000 0.536 98 K N 0.624 120.869 120.400 -0.258 0.000 3.898 98 K HA -0.109 4.211 4.320 -0.000 0.000 0.282 98 K C -1.203 175.337 176.600 -0.100 0.000 1.014 98 K CA 0.011 56.078 56.287 -0.368 0.000 0.848 98 K CB -0.980 31.396 32.500 -0.205 0.000 1.469 98 K HN 0.145 nan 8.250 nan 0.000 0.446 99 I N 2.818 123.380 120.570 -0.015 0.000 2.307 99 I HA 0.232 4.401 4.170 -0.000 0.000 0.289 99 I C -1.583 174.682 176.117 0.248 0.000 1.021 99 I CA -2.669 58.725 61.300 0.157 0.000 1.224 99 I CB 0.420 38.635 38.000 0.358 0.000 1.376 99 I HN 0.129 nan 8.210 nan 0.000 0.470 100 P HA 0.142 nan 4.420 nan 0.000 0.272 100 P C 1.140 178.460 177.300 0.033 0.000 1.223 100 P CA -0.365 62.731 63.100 -0.008 0.000 0.784 100 P CB 1.583 33.084 31.700 -0.332 0.000 0.923 101 I N 1.001 121.608 120.570 0.061 0.000 2.335 101 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 101 I C 2.241 178.293 176.117 -0.108 0.000 1.129 101 I CA 1.723 63.002 61.300 -0.035 0.000 1.402 101 I CB -1.291 36.666 38.000 -0.072 0.000 1.069 101 I HN 0.448 nan 8.210 nan 0.000 0.424 102 K N 1.043 121.335 120.400 -0.179 0.000 2.074 102 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 102 K C 2.073 178.320 176.600 -0.589 0.000 1.048 102 K CA 1.718 57.789 56.287 -0.360 0.000 0.926 102 K CB -0.443 31.871 32.500 -0.310 0.000 0.713 102 K HN 0.169 nan 8.250 nan 0.000 0.444 103 Y N 0.517 120.534 120.300 -0.472 0.000 2.293 103 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 103 Y C 1.952 177.813 175.900 -0.065 0.000 1.137 103 Y CA 0.618 58.560 58.100 -0.263 0.000 1.202 103 Y CB -0.523 37.986 38.460 0.082 0.000 0.990 103 Y HN -0.003 nan 8.280 nan 0.000 0.537 104 L N -0.402 120.894 121.223 0.122 0.000 2.141 104 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 104 L C 2.076 179.005 176.870 0.098 0.000 1.094 104 L CA 1.273 56.192 54.840 0.132 0.000 0.763 104 L CB -0.422 41.668 42.059 0.053 0.000 0.908 104 L HN 0.219 nan 8.230 nan 0.000 0.437 105 E N -0.386 119.807 120.200 -0.012 0.000 2.107 105 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 105 E C 2.146 178.839 176.600 0.156 0.000 0.982 105 E CA 0.843 57.258 56.400 0.025 0.000 0.809 105 E CB -0.013 29.652 29.700 -0.059 0.000 0.756 105 E HN 0.306 nan 8.360 nan 0.000 0.459 106 F N 0.886 120.837 119.950 0.002 0.000 2.102 106 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 106 F C 2.291 178.104 175.800 0.022 0.000 1.105 106 F CA 0.593 58.531 58.000 -0.104 0.000 1.239 106 F CB -0.767 38.035 39.000 -0.329 0.000 0.991 106 F HN 0.020 nan 8.300 nan 0.000 0.474 107 I N -0.986 119.741 120.570 0.261 0.000 2.439 107 I HA -0.245 3.924 4.170 -0.000 0.000 0.251 107 I C 2.251 178.465 176.117 0.161 0.000 1.139 107 I CA 0.894 62.301 61.300 0.178 0.000 1.438 107 I CB -0.205 37.897 38.000 0.170 0.000 1.085 107 I HN -0.027 nan 8.210 nan 0.000 0.427 108 S N 0.369 116.174 115.700 0.175 0.000 2.382 108 S HA -0.258 4.212 4.470 -0.000 0.000 0.228 108 S C 1.826 176.528 174.600 0.170 0.000 1.027 108 S CA 1.639 59.937 58.200 0.163 0.000 0.991 108 S CB -0.275 63.022 63.200 0.161 0.000 0.823 108 S HN 0.554 nan 8.310 nan 0.000 0.469 109 E N 1.132 121.443 120.200 0.185 0.000 2.072 109 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 109 E C 2.134 178.840 176.600 0.176 0.000 0.985 109 E CA 0.964 57.477 56.400 0.189 0.000 0.801 109 E CB -0.229 29.605 29.700 0.223 0.000 0.750 109 E HN 0.477 nan 8.360 nan 0.000 0.452 110 A N 1.012 123.920 122.820 0.146 0.000 1.930 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 110 A C 2.137 179.794 177.584 0.121 0.000 1.175 110 A CA 1.065 53.163 52.037 0.100 0.000 0.627 110 A CB -0.522 18.501 19.000 0.039 0.000 0.815 110 A HN 0.320 nan 8.150 nan 0.000 0.443 111 I N -0.384 120.261 120.570 0.125 0.000 2.142 111 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 111 I C 2.326 178.509 176.117 0.110 0.000 1.078 111 I CA 1.377 62.750 61.300 0.121 0.000 1.343 111 I CB -0.323 37.766 38.000 0.148 0.000 1.046 111 I HN 0.297 nan 8.210 nan 0.000 0.405 112 I N 0.030 120.706 120.570 0.176 0.000 2.208 112 I HA -0.369 3.800 4.170 -0.000 0.000 0.245 112 I C 2.655 178.896 176.117 0.206 0.000 1.097 112 I CA 1.732 63.180 61.300 0.248 0.000 1.363 112 I CB -0.568 37.620 38.000 0.313 0.000 1.051 112 I HN 0.312 nan 8.210 nan 0.000 0.413 113 H N 0.382 119.518 119.070 0.111 0.000 2.321 113 H HA -0.145 4.410 4.556 -0.000 0.000 0.300 113 H C 2.180 177.546 175.328 0.064 0.000 1.087 113 H CA 2.035 58.144 56.048 0.100 0.000 1.319 113 H CB 0.036 29.835 29.762 0.061 0.000 1.379 113 H HN 0.034 nan 8.280 nan 0.000 0.501 114 V N 0.663 120.656 119.914 0.131 0.000 2.358 114 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 114 V C 2.577 178.604 176.094 -0.111 0.000 1.047 114 V CA 1.726 64.034 62.300 0.013 0.000 1.035 114 V CB -0.517 31.318 31.823 0.020 0.000 0.658 114 V HN 0.439 nan 8.190 nan 0.000 0.452 115 L N -0.562 120.549 121.223 -0.186 0.000 2.093 115 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 115 L C 2.578 179.203 176.870 -0.409 0.000 1.085 115 L CA 1.964 56.571 54.840 -0.388 0.000 0.755 115 L CB -0.849 40.633 42.059 -0.960 0.000 0.904 115 L HN 0.456 nan 8.230 nan 0.000 0.435 116 H N 0.027 118.895 119.070 -0.336 0.000 2.353 116 H HA -0.124 4.432 4.556 0.001 0.000 0.300 116 H C 2.393 177.677 175.328 -0.074 0.000 1.090 116 H CA 1.917 57.993 56.048 0.046 0.000 1.327 116 H CB 0.145 29.981 29.762 0.125 0.000 1.383 116 H HN 0.136 nan 8.280 nan 0.000 0.508 117 S N 0.118 115.691 115.700 -0.211 0.000 2.345 117 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 117 S C 2.062 176.495 174.600 -0.278 0.000 1.031 117 S CA 1.356 59.398 58.200 -0.263 0.000 0.996 117 S CB -0.071 63.003 63.200 -0.210 0.000 0.882 117 S HN 0.471 nan 8.310 nan 0.000 0.445 118 R N 0.221 120.510 120.500 -0.351 0.000 2.193 118 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 118 R C 0.160 176.050 176.300 -0.683 0.000 1.055 118 R CA 0.798 56.566 56.100 -0.553 0.000 0.995 118 R CB 0.009 29.851 30.300 -0.764 0.000 0.893 118 R HN 0.446 nan 8.270 nan 0.000 0.459 119 H N -0.124 118.887 119.070 -0.099 0.000 2.535 119 H HA 0.173 4.729 4.556 -0.001 0.000 0.232 119 H C -1.937 173.398 175.328 0.012 0.000 1.405 119 H CA -1.865 54.155 56.048 -0.046 0.000 1.224 119 H CB 0.926 30.658 29.762 -0.050 0.000 1.763 119 H HN 0.068 nan 8.280 nan 0.000 0.529 120 P HA -0.127 nan 4.420 nan 0.000 0.216 120 P C 1.756 179.112 177.300 0.094 0.000 1.150 120 P CA 1.296 64.400 63.100 0.005 0.000 0.837 120 P CB 0.049 31.684 31.700 -0.108 0.000 0.786 121 G N -0.296 108.558 108.800 0.090 0.000 2.443 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 121 G C 1.223 176.213 174.900 0.149 0.000 1.131 121 G CA 0.546 45.706 45.100 0.100 0.000 0.775 121 G HN 0.369 nan 8.290 nan 0.000 0.547 122 N N -1.317 117.503 118.700 0.199 0.000 2.187 122 N HA 0.239 4.979 4.740 -0.000 0.000 0.212 122 N C -0.653 175.069 175.510 0.353 0.000 1.152 122 N CA -0.335 52.864 53.050 0.247 0.000 0.872 122 N CB 0.507 39.074 38.487 0.134 0.000 1.025 122 N HN 0.168 nan 8.380 nan 0.000 0.514 123 F N 1.122 121.141 119.950 0.115 0.000 2.577 123 F HA 0.466 4.993 4.527 -0.001 0.000 0.342 123 F C 0.724 176.601 175.800 0.127 0.000 1.479 123 F CA -0.969 57.108 58.000 0.128 0.000 1.110 123 F CB -0.043 39.050 39.000 0.155 0.000 1.306 123 F HN -0.151 nan 8.300 nan 0.000 0.554 124 G N 0.464 109.287 108.800 0.038 0.000 2.553 124 G HA2 0.373 4.333 3.960 -0.000 0.000 0.278 124 G HA3 0.373 4.333 3.960 -0.000 0.000 0.278 124 G C 1.093 175.917 174.900 -0.126 0.000 1.349 124 G CA -0.008 45.090 45.100 -0.003 0.000 1.037 124 G HN 0.508 nan 8.290 nan 0.000 0.508 125 A N -0.650 122.121 122.820 -0.081 0.000 1.908 125 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 125 A C 2.013 179.509 177.584 -0.146 0.000 1.181 125 A CA 2.328 54.297 52.037 -0.113 0.000 0.627 125 A CB -0.511 18.452 19.000 -0.061 0.000 0.818 125 A HN 0.548 nan 8.150 nan 0.000 0.445 126 D N -0.089 120.245 120.400 -0.110 0.000 2.097 126 D HA -0.035 4.604 4.640 -0.000 0.000 0.197 126 D C 2.278 178.496 176.300 -0.137 0.000 0.984 126 D CA 1.540 55.480 54.000 -0.101 0.000 0.826 126 D CB -0.481 40.282 40.800 -0.062 0.000 0.973 126 D HN 0.427 nan 8.370 nan 0.000 0.460 127 A N 0.819 123.543 122.820 -0.159 0.000 1.933 127 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 127 A C 2.136 179.489 177.584 -0.385 0.000 1.175 127 A CA 1.710 53.647 52.037 -0.166 0.000 0.628 127 A CB -0.673 18.296 19.000 -0.052 0.000 0.814 127 A HN 0.245 nan 8.150 nan 0.000 0.444 128 Q N -0.630 118.735 119.800 -0.726 0.000 2.167 128 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 128 Q C 1.982 177.810 176.000 -0.287 0.000 0.970 128 Q CA 1.390 56.695 55.803 -0.830 0.000 0.855 128 Q CB -0.452 27.814 28.738 -0.787 0.000 0.911 128 Q HN 0.577 nan 8.270 nan 0.000 0.438 129 G N 0.230 108.901 108.800 -0.215 0.000 2.402 129 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 129 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 129 G C 1.426 176.257 174.900 -0.115 0.000 1.162 129 G CA 0.738 45.761 45.100 -0.128 0.000 0.777 129 G HN 0.472 nan 8.290 nan 0.000 0.539 130 A N 0.241 122.984 122.820 -0.128 0.000 1.898 130 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 130 A C 2.295 179.813 177.584 -0.110 0.000 1.181 130 A CA 2.151 54.103 52.037 -0.143 0.000 0.620 130 A CB -0.344 18.583 19.000 -0.122 0.000 0.819 130 A HN 0.372 nan 8.150 nan 0.000 0.442 131 M N 0.654 120.248 119.600 -0.009 0.000 2.117 131 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 131 M C 1.659 177.999 176.300 0.067 0.000 1.065 131 M CA 2.127 57.492 55.300 0.107 0.000 1.114 131 M CB -0.910 31.904 32.600 0.357 0.000 1.361 131 M HN 0.514 nan 8.290 nan 0.000 0.408 132 N N -0.109 118.613 118.700 0.037 0.000 2.120 132 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 132 N C 1.560 177.069 175.510 -0.002 0.000 1.024 132 N CA 1.659 54.729 53.050 0.034 0.000 0.852 132 N CB -0.083 38.412 38.487 0.014 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 K N -0.329 120.034 120.400 -0.062 0.000 2.057 133 K HA -0.027 4.292 4.320 -0.000 0.000 0.207 133 K C 1.990 178.529 176.600 -0.101 0.000 1.049 133 K CA 1.154 57.382 56.287 -0.099 0.000 0.931 133 K CB -0.227 32.169 32.500 -0.174 0.000 0.714 133 K HN 0.287 nan 8.250 nan 0.000 0.440 134 A N 1.290 124.024 122.820 -0.144 0.000 1.902 134 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 134 A C 2.070 179.710 177.584 0.092 0.000 1.181 134 A CA 1.242 53.226 52.037 -0.088 0.000 0.623 134 A CB -0.530 18.409 19.000 -0.101 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.443 135 L N -0.991 120.284 121.223 0.086 0.000 2.156 135 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 135 L C 2.533 179.511 176.870 0.181 0.000 1.095 135 L CA 1.123 56.058 54.840 0.158 0.000 0.770 135 L CB -0.461 41.676 42.059 0.131 0.000 0.914 135 L HN 0.464 nan 8.230 nan 0.000 0.439 136 E N 0.133 120.391 120.200 0.096 0.000 2.072 136 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 136 E C 2.119 178.752 176.600 0.055 0.000 0.985 136 E CA 0.968 57.401 56.400 0.056 0.000 0.801 136 E CB -0.077 29.635 29.700 0.020 0.000 0.750 136 E HN 0.263 nan 8.360 nan 0.000 0.452 137 L N 0.643 121.918 121.223 0.086 0.000 2.083 137 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 137 L C 2.096 179.061 176.870 0.158 0.000 1.083 137 L CA 1.447 56.358 54.840 0.119 0.000 0.752 137 L CB -0.424 41.735 42.059 0.166 0.000 0.899 137 L HN 0.066 nan 8.230 nan 0.000 0.433 138 F N 0.490 120.462 119.950 0.037 0.000 2.113 138 F HA -0.150 4.378 4.527 0.001 0.000 0.297 138 F C 2.506 178.240 175.800 -0.110 0.000 1.103 138 F CA 1.635 59.596 58.000 -0.064 0.000 1.248 138 F CB -0.352 38.609 39.000 -0.065 0.000 0.999 138 F HN -0.007 nan 8.300 nan 0.000 0.475 139 R N 0.337 120.687 120.500 -0.250 0.000 2.115 139 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 139 R C 2.365 178.480 176.300 -0.308 0.000 1.111 139 R CA 1.470 57.354 56.100 -0.359 0.000 0.976 139 R CB -0.466 29.755 30.300 -0.132 0.000 0.870 139 R HN 0.328 nan 8.270 nan 0.000 0.445 140 K N 0.942 121.237 120.400 -0.175 0.000 2.025 140 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 140 K C 1.192 177.704 176.600 -0.148 0.000 1.049 140 K CA 1.802 58.014 56.287 -0.124 0.000 0.933 140 K CB 0.089 32.558 32.500 -0.052 0.000 0.714 140 K HN -0.009 nan 8.250 nan 0.000 0.438 141 D N 0.868 121.178 120.400 -0.150 0.000 2.144 141 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 141 D C 1.898 178.049 176.300 -0.248 0.000 0.978 141 D CA 0.701 54.623 54.000 -0.130 0.000 0.833 141 D CB -0.003 40.779 40.800 -0.031 0.000 0.961 141 D HN 0.197 nan 8.370 nan 0.000 0.470 142 I N 1.146 121.437 120.570 -0.464 0.000 2.252 142 I HA -0.163 4.006 4.170 -0.000 0.000 0.245 142 I C 2.394 178.171 176.117 -0.566 0.000 1.102 142 I CA 0.629 61.571 61.300 -0.597 0.000 1.385 142 I CB -1.151 36.293 38.000 -0.927 0.000 1.064 142 I HN -0.111 nan 8.210 nan 0.000 0.414 143 A N 0.929 123.480 122.820 -0.449 0.000 1.902 143 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 143 A C 2.586 180.123 177.584 -0.079 0.000 1.181 143 A CA 1.969 53.844 52.037 -0.269 0.000 0.623 143 A CB -0.788 18.103 19.000 -0.181 0.000 0.818 143 A HN 0.402 nan 8.150 nan 0.000 0.443 144 A N -0.546 122.224 122.820 -0.083 0.000 1.902 144 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 144 A C 2.065 179.661 177.584 0.021 0.000 1.181 144 A CA 2.265 54.289 52.037 -0.021 0.000 0.623 144 A CB -0.377 18.607 19.000 -0.026 0.000 0.818 144 A HN 0.375 nan 8.150 nan 0.000 0.443 145 K N -1.277 119.128 120.400 0.008 0.000 2.097 145 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 145 K C 1.721 178.438 176.600 0.194 0.000 1.050 145 K CA 1.009 57.337 56.287 0.068 0.000 0.938 145 K CB -0.532 31.987 32.500 0.033 0.000 0.718 145 K HN 0.537 nan 8.250 nan 0.000 0.442 146 Y N 1.273 121.582 120.300 0.016 0.000 2.128 146 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 146 Y C 2.204 178.147 175.900 0.072 0.000 1.154 146 Y CA 1.200 59.351 58.100 0.086 0.000 1.149 146 Y CB -0.603 37.929 38.460 0.121 0.000 0.976 146 Y HN 0.077 nan 8.280 nan 0.000 0.505 147 K N 0.526 121.042 120.400 0.193 0.000 2.044 147 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 147 K C 1.845 178.484 176.600 0.067 0.000 1.049 147 K CA 2.100 58.440 56.287 0.088 0.000 0.927 147 K CB -0.155 32.375 32.500 0.050 0.000 0.713 147 K HN 0.392 nan 8.250 nan 0.000 0.443 148 E N 0.374 120.616 120.200 0.069 0.000 2.153 148 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 148 E C 1.867 178.494 176.600 0.045 0.000 0.988 148 E CA 1.092 57.521 56.400 0.048 0.000 0.811 148 E CB -0.047 29.680 29.700 0.045 0.000 0.746 148 E HN 0.347 nan 8.360 nan 0.000 0.466 149 L N -0.391 120.870 121.223 0.063 0.000 2.554 149 L HA 0.111 4.451 4.340 -0.000 0.000 0.226 149 L C 1.189 178.078 176.870 0.032 0.000 1.137 149 L CA 0.357 55.221 54.840 0.039 0.000 0.863 149 L CB -0.043 42.036 42.059 0.034 0.000 0.985 149 L HN 0.268 nan 8.230 nan 0.000 0.451 150 G N -0.920 107.908 108.800 0.046 0.000 2.165 150 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 150 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 150 G C -0.053 174.887 174.900 0.067 0.000 1.035 150 G CA 0.404 45.526 45.100 0.036 0.000 0.744 150 G HN 0.338 nan 8.290 nan 0.000 0.501 151 Y N -0.380 119.861 120.300 -0.099 0.000 3.154 151 Y HA 0.450 5.001 4.550 0.003 0.000 0.179 151 Y C 1.005 176.837 175.900 -0.113 0.000 0.900 151 Y CA 1.512 59.511 58.100 -0.169 0.000 1.743 151 Y CB 0.124 38.369 38.460 -0.358 0.000 1.362 151 Y HN 0.795 nan 8.280 nan 0.000 0.414 152 Q N 1.598 121.299 119.800 -0.165 0.000 2.420 152 Q HA -0.052 4.288 4.340 -0.000 0.000 0.359 152 Q C -0.727 174.997 176.000 -0.460 0.000 1.403 152 Q CA 0.836 56.587 55.803 -0.087 0.000 0.982 152 Q CB -1.292 27.420 28.738 -0.043 0.000 1.137 152 Q HN 0.821 nan 8.270 nan 0.000 0.317 153 G N 0.000 108.517 108.800 -0.472 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 44.814 45.100 -0.476 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925