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 1zdn_1_B DATA FIRST_RESID 10 DATA SEQUENCE PHIIRLVYKE VTTLTADPPD GIKVFPNEED LTDLQVTIEG PEGTPYAGGL DATA SEQUENCE FRMKLLLGKD FPASPPKGYF LTKIFHPNVG ANGEICVNVL KRDWTAELGI DATA SEQUENCE RHVLLTIKCL LIHPNPESAL NEEAGRLLLE NYEEYAARAR LLTEIHG 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.415 177.300 0.191 0.000 1.155 10 P CA 0.000 63.168 63.100 0.114 0.000 0.800 10 P CB 0.000 31.752 31.700 0.087 0.000 0.726 11 H N 0.672 119.780 119.070 0.062 0.000 4.089 11 H HA -0.208 4.348 4.556 0.000 0.000 0.142 11 H C 0.892 176.281 175.328 0.101 0.000 0.778 11 H CA 1.486 57.577 56.048 0.070 0.000 1.258 11 H CB -0.431 29.364 29.762 0.055 0.000 0.810 11 H HN 0.378 nan 8.280 nan 0.000 0.487 12 I N 1.731 122.373 120.570 0.120 0.000 2.163 12 I HA -0.232 3.938 4.170 0.000 0.000 0.243 12 I C 2.335 178.508 176.117 0.094 0.000 1.085 12 I CA 1.799 63.184 61.300 0.141 0.000 1.347 12 I CB -0.596 37.509 38.000 0.176 0.000 1.044 12 I HN 0.352 nan 8.210 nan 0.000 0.408 13 I N 0.403 121.024 120.570 0.085 0.000 2.163 13 I HA -0.275 3.895 4.170 0.000 0.000 0.243 13 I C 2.659 178.851 176.117 0.126 0.000 1.085 13 I CA 1.477 62.873 61.300 0.161 0.000 1.347 13 I CB -1.761 36.291 38.000 0.086 0.000 1.044 13 I HN 0.296 nan 8.210 nan 0.000 0.408 14 R N 1.306 121.762 120.500 -0.074 0.000 2.073 14 R HA -0.178 4.162 4.340 0.000 0.000 0.234 14 R C 2.234 178.449 176.300 -0.142 0.000 1.134 14 R CA 1.389 57.396 56.100 -0.155 0.000 0.952 14 R CB -0.975 29.112 30.300 -0.356 0.000 0.850 14 R HN 0.278 nan 8.270 nan 0.000 0.433 15 L N -0.209 120.876 121.223 -0.230 0.000 2.012 15 L HA -0.130 4.210 4.340 0.000 0.000 0.210 15 L C 2.022 178.928 176.870 0.060 0.000 1.073 15 L CA 1.771 56.596 54.840 -0.024 0.000 0.748 15 L CB -0.629 41.490 42.059 0.101 0.000 0.891 15 L HN 0.102 nan 8.230 nan 0.000 0.431 16 V N -1.272 118.672 119.914 0.049 0.000 2.323 16 V HA -0.278 3.842 4.120 0.000 0.000 0.244 16 V C 2.196 178.129 176.094 -0.268 0.000 1.041 16 V CA 1.907 64.135 62.300 -0.120 0.000 1.025 16 V CB -0.724 30.903 31.823 -0.326 0.000 0.656 16 V HN 0.469 nan 8.190 nan 0.000 0.451 17 Y N 0.145 120.438 120.300 -0.011 0.000 2.475 17 Y HA -0.008 4.543 4.550 0.000 0.000 0.289 17 Y C 2.368 178.262 175.900 -0.011 0.000 1.121 17 Y CA 0.775 58.864 58.100 -0.017 0.000 1.257 17 Y CB -0.212 38.232 38.460 -0.026 0.000 1.026 17 Y HN 0.168 nan 8.280 nan 0.000 0.555 18 K N 0.392 120.845 120.400 0.089 0.000 2.032 18 K HA -0.259 4.061 4.320 0.000 0.000 0.209 18 K C 2.013 178.631 176.600 0.031 0.000 1.048 18 K CA 1.879 58.199 56.287 0.054 0.000 0.927 18 K CB -0.139 32.385 32.500 0.041 0.000 0.712 18 K HN 0.373 nan 8.250 nan 0.000 0.441 19 E N 0.769 120.975 120.200 0.011 0.000 2.072 19 E HA -0.149 4.201 4.350 0.000 0.000 0.191 19 E C 1.964 178.547 176.600 -0.027 0.000 0.985 19 E CA 0.823 57.223 56.400 -0.000 0.000 0.801 19 E CB 0.194 29.904 29.700 0.017 0.000 0.750 19 E HN 0.012 nan 8.360 nan 0.000 0.452 20 V N 1.021 120.890 119.914 -0.076 0.000 2.287 20 V HA -0.299 3.821 4.120 0.000 0.000 0.248 20 V C 2.395 178.488 176.094 -0.003 0.000 1.053 20 V CA 2.268 64.525 62.300 -0.072 0.000 1.027 20 V CB -0.863 30.880 31.823 -0.133 0.000 0.646 20 V HN 0.400 nan 8.190 nan 0.000 0.447 21 T N -0.715 113.862 114.554 0.038 0.000 2.684 21 T HA -0.232 4.118 4.350 0.000 0.000 0.267 21 T C 1.950 176.656 174.700 0.009 0.000 1.036 21 T CA 2.183 64.303 62.100 0.033 0.000 1.148 21 T CB -0.441 68.455 68.868 0.046 0.000 0.863 21 T HN 0.539 nan 8.240 nan 0.000 0.436 22 T N 2.123 116.682 114.554 0.007 0.000 2.720 22 T HA 0.020 4.370 4.350 0.000 0.000 0.268 22 T C 1.949 176.644 174.700 -0.009 0.000 1.037 22 T CA 0.890 62.991 62.100 0.002 0.000 1.144 22 T CB -0.435 68.437 68.868 0.006 0.000 0.864 22 T HN 0.251 nan 8.240 nan 0.000 0.444 23 L N 1.134 122.346 121.223 -0.019 0.000 2.093 23 L HA -0.095 4.245 4.340 0.000 0.000 0.208 23 L C 2.996 179.836 176.870 -0.050 0.000 1.085 23 L CA 1.535 56.355 54.840 -0.033 0.000 0.755 23 L CB -0.912 41.120 42.059 -0.045 0.000 0.904 23 L HN 0.439 nan 8.230 nan 0.000 0.435 24 T N -3.246 111.277 114.554 -0.051 0.000 2.951 24 T HA -0.024 4.326 4.350 0.000 0.000 0.268 24 T C 1.853 176.525 174.700 -0.046 0.000 1.073 24 T CA 0.798 62.857 62.100 -0.068 0.000 1.134 24 T CB -0.163 68.669 68.868 -0.059 0.000 0.884 24 T HN 0.287 nan 8.240 nan 0.000 0.479 25 A N 1.442 124.246 122.820 -0.025 0.000 1.930 25 A HA 0.175 4.495 4.320 0.000 0.000 0.215 25 A C 1.462 179.038 177.584 -0.014 0.000 1.176 25 A CA 1.210 53.238 52.037 -0.015 0.000 0.632 25 A CB -0.246 18.750 19.000 -0.006 0.000 0.819 25 A HN 0.533 nan 8.150 nan 0.000 0.445 26 D N -0.556 119.835 120.400 -0.015 0.000 2.656 26 D HA 0.288 4.928 4.640 0.000 0.000 0.303 26 D C -2.889 173.403 176.300 -0.014 0.000 1.199 26 D CA -1.937 52.057 54.000 -0.010 0.000 0.797 26 D CB 0.825 41.623 40.800 -0.003 0.000 1.170 26 D HN 0.115 nan 8.370 nan 0.000 0.509 27 P HA 0.279 nan 4.420 nan 0.000 0.272 27 P C -2.465 174.830 177.300 -0.009 0.000 1.223 27 P CA -1.096 61.987 63.100 -0.027 0.000 0.784 27 P CB 0.148 31.821 31.700 -0.045 0.000 0.923 28 P HA 0.068 nan 4.420 nan 0.000 0.272 28 P C -0.064 177.245 177.300 0.015 0.000 1.240 28 P CA -0.034 63.071 63.100 0.009 0.000 0.791 28 P CB 0.272 31.979 31.700 0.012 0.000 0.978 29 D N 0.591 121.004 120.400 0.023 0.000 2.450 29 D HA 0.103 4.743 4.640 0.000 0.000 0.247 29 D C 1.150 177.474 176.300 0.040 0.000 1.162 29 D CA 1.349 55.368 54.000 0.030 0.000 0.879 29 D CB 0.089 40.908 40.800 0.033 0.000 1.163 29 D HN 0.687 nan 8.370 nan 0.000 0.472 30 G N 3.411 112.239 108.800 0.048 0.000 2.179 30 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 30 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 30 G C 0.326 175.271 174.900 0.075 0.000 0.977 30 G CA 0.311 45.453 45.100 0.069 0.000 0.641 30 G HN 0.564 nan 8.290 nan 0.000 0.533 31 I N 0.458 121.056 120.570 0.047 0.000 2.433 31 I HA 0.535 4.705 4.170 0.000 0.000 0.292 31 I C -0.054 176.062 176.117 -0.002 0.000 1.001 31 I CA -0.707 60.614 61.300 0.036 0.000 1.119 31 I CB 1.996 40.007 38.000 0.018 0.000 1.289 31 I HN -0.103 nan 8.210 nan 0.000 0.438 32 K N 5.543 125.937 120.400 -0.009 0.000 2.443 32 K HA 0.644 4.964 4.320 0.000 0.000 0.252 32 K C -1.129 175.283 176.600 -0.312 0.000 0.933 32 K CA -0.827 55.349 56.287 -0.185 0.000 0.792 32 K CB 2.976 35.365 32.500 -0.184 0.000 1.185 32 K HN 0.456 nan 8.250 nan 0.000 0.425 33 V N -0.275 119.375 119.914 -0.439 0.000 2.547 33 V HA 0.608 4.728 4.120 0.000 0.000 0.299 33 V C -0.767 174.974 176.094 -0.588 0.000 1.040 33 V CA -0.637 61.460 62.300 -0.338 0.000 0.913 33 V CB 0.646 32.374 31.823 -0.157 0.000 0.992 33 V HN 0.614 nan 8.190 nan 0.000 0.449 34 F N 4.823 124.787 119.950 0.024 0.000 2.449 34 F HA 0.517 5.044 4.527 0.000 0.000 0.344 34 F C -2.104 173.725 175.800 0.048 0.000 1.180 34 F CA -1.979 56.040 58.000 0.031 0.000 1.209 34 F CB 1.150 40.162 39.000 0.020 0.000 1.440 34 F HN 0.431 nan 8.300 nan 0.000 0.526 35 P HA 0.147 nan 4.420 nan 0.000 0.271 35 P C -0.878 176.499 177.300 0.128 0.000 1.218 35 P CA -0.152 63.064 63.100 0.193 0.000 0.780 35 P CB 1.169 33.010 31.700 0.235 0.000 0.901 36 N N -0.241 118.512 118.700 0.088 0.000 2.324 36 N HA 0.085 4.825 4.740 0.000 0.000 0.285 36 N C 0.771 176.266 175.510 -0.024 0.000 1.076 36 N CA -0.583 52.486 53.050 0.032 0.000 0.864 36 N CB 1.424 39.938 38.487 0.045 0.000 1.632 36 N HN 0.340 nan 8.380 nan 0.000 0.478 37 E N 1.363 121.531 120.200 -0.053 0.000 2.347 37 E HA -0.092 4.258 4.350 0.000 0.000 0.196 37 E C 0.621 177.186 176.600 -0.058 0.000 1.008 37 E CA 0.502 56.849 56.400 -0.089 0.000 0.852 37 E CB 0.132 29.782 29.700 -0.083 0.000 0.783 37 E HN 0.545 nan 8.360 nan 0.000 0.505 38 E N 1.276 121.457 120.200 -0.032 0.000 2.070 38 E HA -0.170 4.180 4.350 0.000 0.000 0.197 38 E C 0.106 176.694 176.600 -0.020 0.000 1.004 38 E CA 1.358 57.744 56.400 -0.022 0.000 0.805 38 E CB -0.025 29.667 29.700 -0.014 0.000 0.744 38 E HN 0.232 nan 8.360 nan 0.000 0.451 39 D N -0.980 119.412 120.400 -0.013 0.000 2.336 39 D HA 0.125 4.765 4.640 0.000 0.000 0.248 39 D C 0.707 177.017 176.300 0.017 0.000 1.326 39 D CA -0.161 53.837 54.000 -0.002 0.000 0.973 39 D CB 0.394 41.195 40.800 0.001 0.000 1.255 39 D HN -0.078 nan 8.370 nan 0.000 0.558 40 L N 1.946 123.172 121.223 0.005 0.000 2.362 40 L HA -0.070 4.270 4.340 0.000 0.000 0.219 40 L C 2.199 179.168 176.870 0.164 0.000 1.134 40 L CA 1.442 56.314 54.840 0.054 0.000 0.807 40 L CB -0.303 41.718 42.059 -0.063 0.000 0.927 40 L HN 0.465 nan 8.230 nan 0.000 0.447 41 T N -4.700 109.900 114.554 0.076 0.000 3.085 41 T HA -0.077 4.273 4.350 0.000 0.000 0.263 41 T C 0.687 175.397 174.700 0.016 0.000 1.127 41 T CA 0.022 62.147 62.100 0.042 0.000 1.103 41 T CB -0.098 68.784 68.868 0.023 0.000 0.921 41 T HN 0.089 nan 8.240 nan 0.000 0.510 42 D N 0.997 121.419 120.400 0.036 0.000 2.414 42 D HA 0.335 4.975 4.640 0.000 0.000 0.232 42 D C -1.312 175.015 176.300 0.045 0.000 1.070 42 D CA -0.730 53.282 54.000 0.020 0.000 0.839 42 D CB 1.343 42.152 40.800 0.014 0.000 1.079 42 D HN 0.197 nan 8.370 nan 0.000 0.521 43 L N 4.353 125.581 121.223 0.009 0.000 2.294 43 L HA 0.320 4.660 4.340 0.000 0.000 0.283 43 L C -0.472 176.415 176.870 0.029 0.000 1.015 43 L CA -0.413 54.438 54.840 0.019 0.000 0.831 43 L CB 1.336 43.350 42.059 -0.076 0.000 1.217 43 L HN 0.289 nan 8.230 nan 0.000 0.420 44 Q N 3.781 123.633 119.800 0.086 0.000 2.261 44 Q HA 0.611 4.951 4.340 0.000 0.000 0.252 44 Q C -1.073 175.047 176.000 0.200 0.000 0.915 44 Q CA -0.372 55.501 55.803 0.117 0.000 0.915 44 Q CB 2.505 31.320 28.738 0.128 0.000 1.204 44 Q HN 0.519 nan 8.270 nan 0.000 0.421 45 V N 1.008 121.030 119.914 0.179 0.000 3.049 45 V HA 0.514 4.634 4.120 0.000 0.000 0.309 45 V C -0.378 175.852 176.094 0.226 0.000 1.148 45 V CA -0.880 61.538 62.300 0.196 0.000 0.990 45 V CB 2.438 34.288 31.823 0.046 0.000 1.039 45 V HN 0.952 nan 8.190 nan 0.000 0.430 46 T N 0.909 115.636 114.554 0.288 0.000 2.863 46 T HA 0.853 5.203 4.350 0.000 0.000 0.285 46 T C -0.905 173.912 174.700 0.196 0.000 1.009 46 T CA -0.542 61.705 62.100 0.245 0.000 0.989 46 T CB 1.556 70.595 68.868 0.285 0.000 1.004 46 T HN 0.434 nan 8.240 nan 0.000 0.455 47 I N 1.955 122.660 120.570 0.225 0.000 2.466 47 I HA 0.318 4.488 4.170 0.000 0.000 0.289 47 I C 0.154 176.448 176.117 0.294 0.000 1.026 47 I CA -0.931 60.494 61.300 0.208 0.000 1.078 47 I CB 2.124 40.230 38.000 0.177 0.000 1.249 47 I HN 0.687 nan 8.210 nan 0.000 0.429 48 E N 4.160 124.494 120.200 0.224 0.000 2.376 48 E HA 0.191 4.541 4.350 0.000 0.000 0.266 48 E C 0.468 177.237 176.600 0.281 0.000 1.009 48 E CA -0.308 56.238 56.400 0.243 0.000 0.902 48 E CB 0.900 30.695 29.700 0.159 0.000 0.972 48 E HN 0.773 nan 8.360 nan 0.000 0.439 49 G N 4.692 113.744 108.800 0.420 0.000 2.299 49 G HA2 0.107 4.067 3.960 0.000 0.000 0.256 49 G HA3 0.107 4.067 3.960 0.000 0.000 0.256 49 G C -2.322 172.713 174.900 0.225 0.000 1.259 49 G CA -0.931 44.380 45.100 0.350 0.000 0.943 49 G HN 0.292 nan 8.290 nan 0.000 0.479 50 P HA 0.081 nan 4.420 nan 0.000 0.269 50 P C 0.456 177.821 177.300 0.108 0.000 1.209 50 P CA -0.204 62.964 63.100 0.114 0.000 0.776 50 P CB 0.619 32.367 31.700 0.080 0.000 0.876 51 E N 1.403 121.653 120.200 0.083 0.000 2.436 51 E HA 0.185 4.535 4.350 0.000 0.000 0.262 51 E C 0.757 177.390 176.600 0.055 0.000 1.063 51 E CA -0.120 56.319 56.400 0.065 0.000 0.944 51 E CB -0.589 29.142 29.700 0.053 0.000 0.950 51 E HN 0.722 nan 8.360 nan 0.000 0.444 52 G N 1.744 110.571 108.800 0.045 0.000 2.160 52 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 52 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 52 G C 0.187 175.116 174.900 0.048 0.000 1.008 52 G CA 0.711 45.836 45.100 0.041 0.000 0.724 52 G HN 1.127 nan 8.290 nan 0.000 0.514 53 T N -4.154 110.426 114.554 0.044 0.000 2.916 53 T HA 0.733 5.083 4.350 0.000 0.000 0.292 53 T C -1.573 173.062 174.700 -0.108 0.000 1.064 53 T CA -1.100 61.016 62.100 0.026 0.000 1.011 53 T CB 2.704 71.644 68.868 0.118 0.000 1.152 53 T HN -0.149 nan 8.240 nan 0.000 0.510 54 P HA 0.041 nan 4.420 nan 0.000 0.228 54 P C 0.160 177.154 177.300 -0.510 0.000 1.151 54 P CA 0.773 63.540 63.100 -0.555 0.000 0.770 54 P CB -0.222 30.907 31.700 -0.951 0.000 0.786 55 Y N -1.102 119.221 120.300 0.039 0.000 2.457 55 Y HA 0.417 4.967 4.550 0.000 0.000 0.263 55 Y C 1.372 177.400 175.900 0.213 0.000 1.164 55 Y CA -1.049 57.140 58.100 0.148 0.000 1.274 55 Y CB -1.121 37.302 38.460 -0.062 0.000 1.097 55 Y HN -0.180 nan 8.280 nan 0.000 0.523 56 A N 0.603 123.532 122.820 0.181 0.000 2.565 56 A HA 0.354 4.674 4.320 0.000 0.000 0.237 56 A C 1.782 179.459 177.584 0.154 0.000 1.053 56 A CA 1.181 53.311 52.037 0.155 0.000 0.755 56 A CB -0.737 18.311 19.000 0.079 0.000 0.980 56 A HN 0.982 nan 8.150 nan 0.000 0.506 57 G N 1.410 110.297 108.800 0.145 0.000 2.253 57 G HA2 -0.037 3.923 3.960 0.000 0.000 0.251 57 G HA3 -0.037 3.923 3.960 0.000 0.000 0.251 57 G C 0.991 175.951 174.900 0.101 0.000 0.998 57 G CA 0.607 45.769 45.100 0.102 0.000 0.621 57 G HN 2.085 nan 8.290 nan 0.000 0.524 58 G N -0.451 108.455 108.800 0.176 0.000 2.476 58 G HA2 0.633 4.593 3.960 0.000 0.000 0.269 58 G HA3 0.633 4.593 3.960 0.000 0.000 0.269 58 G C -0.616 174.284 174.900 0.000 0.000 1.195 58 G CA -0.151 44.958 45.100 0.014 0.000 0.843 58 G HN 0.980 nan 8.290 nan 0.000 0.545 59 L N 1.403 122.490 121.223 -0.227 0.000 2.294 59 L HA 0.610 4.950 4.340 0.000 0.000 0.283 59 L C -1.295 175.418 176.870 -0.262 0.000 1.015 59 L CA -0.879 53.912 54.840 -0.081 0.000 0.831 59 L CB 0.722 42.767 42.059 -0.023 0.000 1.217 59 L HN 0.346 nan 8.230 nan 0.000 0.420 60 F N 4.461 124.495 119.950 0.141 0.000 2.361 60 F HA 0.513 5.040 4.527 0.000 0.000 0.364 60 F C 0.690 176.603 175.800 0.187 0.000 1.120 60 F CA -0.529 57.590 58.000 0.198 0.000 1.102 60 F CB 0.801 39.969 39.000 0.282 0.000 1.183 60 F HN 0.318 nan 8.300 nan 0.000 0.476 61 R N 4.696 125.336 120.500 0.234 0.000 2.389 61 R HA 0.609 4.949 4.340 0.000 0.000 0.295 61 R C -0.237 176.164 176.300 0.168 0.000 1.075 61 R CA -0.185 56.007 56.100 0.154 0.000 1.005 61 R CB 0.835 31.176 30.300 0.068 0.000 0.987 61 R HN 0.738 nan 8.270 nan 0.000 0.452 62 M N 0.369 120.002 119.600 0.056 0.000 2.664 62 M HA 0.582 5.062 4.480 0.000 0.000 0.279 62 M C -1.513 174.763 176.300 -0.041 0.000 1.275 62 M CA -1.025 54.227 55.300 -0.080 0.000 0.829 62 M CB 2.485 34.859 32.600 -0.376 0.000 1.727 62 M HN 0.400 nan 8.290 nan 0.000 0.459 63 K N 0.890 121.262 120.400 -0.047 0.000 2.498 63 K HA 0.731 5.051 4.320 0.000 0.000 0.254 63 K C -2.134 174.454 176.600 -0.020 0.000 0.933 63 K CA -0.847 55.432 56.287 -0.013 0.000 0.806 63 K CB 2.054 34.560 32.500 0.010 0.000 1.301 63 K HN 0.601 nan 8.250 nan 0.000 0.432 64 L N 3.341 124.535 121.223 -0.048 0.000 2.307 64 L HA 0.454 4.794 4.340 0.000 0.000 0.284 64 L C -0.682 176.152 176.870 -0.060 0.000 1.023 64 L CA -0.767 54.025 54.840 -0.080 0.000 0.810 64 L CB 1.325 43.299 42.059 -0.143 0.000 1.231 64 L HN 0.697 nan 8.230 nan 0.000 0.423 65 L N 5.030 126.228 121.223 -0.042 0.000 2.262 65 L HA 0.409 4.749 4.340 0.000 0.000 0.288 65 L C -0.437 176.383 176.870 -0.084 0.000 1.035 65 L CA -0.560 54.265 54.840 -0.025 0.000 0.820 65 L CB 0.927 43.013 42.059 0.045 0.000 1.204 65 L HN 0.403 nan 8.230 nan 0.000 0.424 66 L N 3.646 124.802 121.223 -0.111 0.000 2.315 66 L HA 0.396 4.736 4.340 0.000 0.000 0.283 66 L C 0.991 177.841 176.870 -0.033 0.000 1.089 66 L CA -0.051 54.698 54.840 -0.152 0.000 0.833 66 L CB 0.847 42.773 42.059 -0.222 0.000 1.170 66 L HN 0.593 nan 8.230 nan 0.000 0.442 67 G N 1.937 110.744 108.800 0.012 0.000 2.531 67 G HA2 0.271 4.231 3.960 0.000 0.000 0.313 67 G HA3 0.271 4.231 3.960 0.000 0.000 0.313 67 G C 0.699 175.653 174.900 0.090 0.000 1.238 67 G CA -0.591 44.536 45.100 0.045 0.000 0.994 67 G HN 0.788 nan 8.290 nan 0.000 0.493 68 K N -0.818 119.626 120.400 0.073 0.000 2.280 68 K HA -0.057 4.263 4.320 0.000 0.000 0.202 68 K C 0.964 177.625 176.600 0.101 0.000 1.047 68 K CA 1.693 58.030 56.287 0.082 0.000 0.942 68 K CB 0.049 32.584 32.500 0.057 0.000 0.739 68 K HN 0.329 nan 8.250 nan 0.000 0.457 69 D N 0.290 120.749 120.400 0.099 0.000 2.317 69 D HA 0.003 4.644 4.640 0.000 0.000 0.211 69 D C -0.109 176.277 176.300 0.142 0.000 0.966 69 D CA 0.257 54.314 54.000 0.095 0.000 0.876 69 D CB -0.020 40.816 40.800 0.059 0.000 0.927 69 D HN 0.146 nan 8.370 nan 0.000 0.519 70 F N 1.720 121.696 119.950 0.043 0.000 2.529 70 F HA 0.163 4.690 4.527 0.000 0.000 0.365 70 F C -1.569 174.299 175.800 0.114 0.000 1.102 70 F CA -1.826 56.222 58.000 0.079 0.000 1.271 70 F CB 0.969 40.000 39.000 0.052 0.000 1.120 70 F HN -0.075 nan 8.300 nan 0.000 0.579 71 P HA 0.188 nan 4.420 nan 0.000 0.259 71 P C 0.288 177.589 177.300 0.003 0.000 1.530 71 P CA 0.389 63.023 63.100 -0.777 0.000 1.022 71 P CB 0.253 31.396 31.700 -0.929 0.000 1.514 72 A N -0.225 122.625 122.820 0.050 0.000 2.015 72 A HA 0.054 4.374 4.320 0.000 0.000 0.219 72 A C 1.173 178.899 177.584 0.237 0.000 1.163 72 A CA 1.080 53.201 52.037 0.140 0.000 0.646 72 A CB -0.371 18.671 19.000 0.069 0.000 0.806 72 A HN 0.269 nan 8.150 nan 0.000 0.448 73 S N -0.064 115.692 115.700 0.093 0.000 2.542 73 S HA 0.579 5.049 4.470 0.000 0.000 0.293 73 S C -2.912 171.407 174.600 -0.469 0.000 1.089 73 S CA -1.260 56.827 58.200 -0.188 0.000 0.961 73 S CB 2.163 65.296 63.200 -0.112 0.000 1.062 73 S HN 0.187 nan 8.310 nan 0.000 0.483 74 P HA 0.289 nan 4.420 nan 0.000 0.272 74 P C -2.694 174.396 177.300 -0.350 0.000 1.240 74 P CA -1.322 61.090 63.100 -1.147 0.000 0.791 74 P CB -0.771 30.093 31.700 -1.393 0.000 0.978 75 P HA 0.165 nan 4.420 nan 0.000 0.274 75 P C -0.353 176.837 177.300 -0.182 0.000 1.246 75 P CA -0.132 62.874 63.100 -0.156 0.000 0.795 75 P CB 0.394 31.961 31.700 -0.223 0.000 1.006 76 K N 0.567 120.885 120.400 -0.138 0.000 2.298 76 K HA 0.499 4.819 4.320 0.000 0.000 0.280 76 K C 0.632 177.131 176.600 -0.168 0.000 1.032 76 K CA -0.027 56.164 56.287 -0.160 0.000 0.958 76 K CB 0.547 32.991 32.500 -0.093 0.000 0.978 76 K HN 0.685 nan 8.250 nan 0.000 0.472 77 G N 1.817 110.452 108.800 -0.275 0.000 2.452 77 G HA2 0.602 4.562 3.960 0.000 0.000 0.324 77 G HA3 0.602 4.562 3.960 0.000 0.000 0.324 77 G C -1.519 173.140 174.900 -0.401 0.000 1.214 77 G CA -0.393 44.551 45.100 -0.260 0.000 0.947 77 G HN 0.381 nan 8.290 nan 0.000 0.478 78 Y N 0.015 120.207 120.300 -0.179 0.000 2.442 78 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 78 Y C -0.463 175.321 175.900 -0.193 0.000 0.976 78 Y CA -0.728 57.302 58.100 -0.116 0.000 1.040 78 Y CB 2.264 40.693 38.460 -0.052 0.000 1.228 78 Y HN 0.469 nan 8.280 nan 0.000 0.451 79 F N 3.873 123.886 119.950 0.106 0.000 2.472 79 F HA 0.148 4.675 4.527 0.000 0.000 0.364 79 F C 1.016 176.885 175.800 0.115 0.000 1.090 79 F CA 0.144 58.200 58.000 0.094 0.000 1.188 79 F CB 0.564 39.599 39.000 0.058 0.000 1.105 79 F HN 0.498 nan 8.300 nan 0.000 0.536 80 L N 1.161 122.534 121.223 0.250 0.000 2.162 80 L HA 0.022 4.362 4.340 0.000 0.000 0.205 80 L C 1.004 177.969 176.870 0.158 0.000 1.086 80 L CA 0.530 55.461 54.840 0.152 0.000 0.778 80 L CB -0.583 41.522 42.059 0.077 0.000 0.928 80 L HN 0.451 nan 8.230 nan 0.000 0.446 81 T N 1.711 116.402 114.554 0.228 0.000 2.870 81 T HA 0.097 4.447 4.350 0.000 0.000 0.300 81 T C 0.263 175.054 174.700 0.152 0.000 0.989 81 T CA -0.166 62.032 62.100 0.164 0.000 1.139 81 T CB 0.606 69.547 68.868 0.121 0.000 0.920 81 T HN 0.086 nan 8.240 nan 0.000 0.537 82 K N 2.486 122.865 120.400 -0.036 0.000 2.436 82 K HA 0.468 4.788 4.320 0.000 0.000 0.275 82 K C -0.192 176.421 176.600 0.022 0.000 0.999 82 K CA 0.022 56.227 56.287 -0.136 0.000 0.980 82 K CB 0.572 32.737 32.500 -0.558 0.000 0.919 82 K HN 0.506 nan 8.250 nan 0.000 0.484 83 I N 1.912 122.510 120.570 0.048 0.000 2.841 83 I HA 0.257 4.427 4.170 0.000 0.000 0.298 83 I C -1.721 174.509 176.117 0.188 0.000 1.304 83 I CA -0.973 60.395 61.300 0.114 0.000 1.019 83 I CB 1.373 39.231 38.000 -0.237 0.000 1.282 83 I HN 0.522 nan 8.210 nan 0.000 0.432 84 F N 7.287 127.325 119.950 0.147 0.000 2.293 84 F HA 0.514 5.041 4.527 0.000 0.000 0.370 84 F C -0.916 175.057 175.800 0.289 0.000 1.090 84 F CA 0.001 58.095 58.000 0.158 0.000 1.133 84 F CB 0.082 39.147 39.000 0.108 0.000 1.360 84 F HN 0.390 nan 8.300 nan 0.000 0.489 85 H N 7.094 126.027 119.070 -0.229 0.000 2.947 85 H HA 0.306 4.862 4.556 0.000 0.000 0.354 85 H C -2.438 172.732 175.328 -0.264 0.000 1.085 85 H CA -1.886 54.072 56.048 -0.150 0.000 1.253 85 H CB 2.721 32.347 29.762 -0.227 0.000 1.757 85 H HN 0.227 nan 8.280 nan 0.000 0.523 86 P HA -0.124 nan 4.420 nan 0.000 0.217 86 P C 0.075 177.388 177.300 0.022 0.000 1.151 86 P CA 1.619 64.600 63.100 -0.198 0.000 0.849 86 P CB 0.316 31.840 31.700 -0.293 0.000 0.787 87 N N -1.691 117.188 118.700 0.299 0.000 2.251 87 N HA 0.137 4.877 4.740 0.000 0.000 0.217 87 N C -0.900 174.628 175.510 0.030 0.000 1.124 87 N CA -0.052 53.076 53.050 0.130 0.000 0.843 87 N CB 0.399 38.962 38.487 0.126 0.000 1.024 87 N HN -0.060 nan 8.380 nan 0.000 0.501 88 V N 0.569 120.503 119.914 0.033 0.000 2.407 88 V HA 0.564 4.684 4.120 0.000 0.000 0.291 88 V C 0.915 177.014 176.094 0.009 0.000 1.018 88 V CA -1.094 61.206 62.300 0.001 0.000 0.842 88 V CB 1.195 32.993 31.823 -0.042 0.000 0.996 88 V HN 0.211 nan 8.190 nan 0.000 0.426 89 G N 2.866 111.673 108.800 0.012 0.000 2.653 89 G HA2 0.416 4.376 3.960 0.000 0.000 0.265 89 G HA3 0.416 4.376 3.960 0.000 0.000 0.265 89 G C 1.160 176.091 174.900 0.052 0.000 1.237 89 G CA 0.172 45.286 45.100 0.023 0.000 0.946 89 G HN 0.987 nan 8.290 nan 0.000 0.522 90 A N -0.311 122.541 122.820 0.054 0.000 2.019 90 A HA -0.068 4.252 4.320 0.000 0.000 0.219 90 A C 1.946 179.578 177.584 0.080 0.000 1.164 90 A CA 1.513 53.588 52.037 0.063 0.000 0.644 90 A CB -0.220 18.812 19.000 0.053 0.000 0.805 90 A HN 0.464 nan 8.150 nan 0.000 0.449 91 N N -1.080 117.683 118.700 0.106 0.000 2.268 91 N HA 0.229 4.969 4.740 0.000 0.000 0.204 91 N C 1.059 176.716 175.510 0.246 0.000 1.124 91 N CA 0.944 54.083 53.050 0.149 0.000 0.838 91 N CB 0.509 39.097 38.487 0.169 0.000 0.994 91 N HN 0.592 nan 8.380 nan 0.000 0.489 92 G N 0.652 109.577 108.800 0.208 0.000 2.179 92 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 92 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 92 G C -0.317 174.708 174.900 0.209 0.000 0.977 92 G CA 0.066 45.328 45.100 0.270 0.000 0.641 92 G HN 0.423 nan 8.290 nan 0.000 0.533 93 E N 0.241 120.463 120.200 0.037 0.000 2.465 93 E HA 0.463 4.813 4.350 0.000 0.000 0.260 93 E C 0.736 177.212 176.600 -0.207 0.000 0.980 93 E CA 0.128 56.293 56.400 -0.391 0.000 0.927 93 E CB 0.735 30.257 29.700 -0.296 0.000 0.934 93 E HN 0.465 nan 8.360 nan 0.000 0.459 94 I N 2.620 123.023 120.570 -0.278 0.000 2.365 94 I HA 0.048 4.218 4.170 0.000 0.000 0.291 94 I C 0.359 176.382 176.117 -0.157 0.000 1.004 94 I CA -0.958 60.249 61.300 -0.155 0.000 1.311 94 I CB 0.926 38.816 38.000 -0.183 0.000 1.401 94 I HN 0.644 nan 8.210 nan 0.000 0.491 95 C N 7.406 126.649 119.300 -0.095 0.000 2.437 95 C HA -0.020 4.440 4.460 0.000 0.000 0.399 95 C C 2.190 177.125 174.990 -0.092 0.000 1.478 95 C CA 0.086 59.057 59.018 -0.079 0.000 1.538 95 C CB -0.341 27.376 27.740 -0.040 0.000 2.506 95 C HN 0.784 nan 8.230 nan 0.000 0.603 96 V N 3.896 123.752 119.914 -0.097 0.000 2.380 96 V HA -0.237 3.883 4.120 0.000 0.000 0.251 96 V C 1.941 177.991 176.094 -0.073 0.000 1.063 96 V CA 2.549 64.788 62.300 -0.101 0.000 1.055 96 V CB -1.182 30.586 31.823 -0.091 0.000 0.657 96 V HN 0.951 nan 8.190 nan 0.000 0.455 97 N N 0.569 119.243 118.700 -0.043 0.000 2.520 97 N HA -0.038 4.702 4.740 0.000 0.000 0.185 97 N C 1.612 177.123 175.510 0.002 0.000 1.068 97 N CA 0.976 54.017 53.050 -0.015 0.000 0.911 97 N CB -0.151 38.332 38.487 -0.006 0.000 0.961 97 N HN 0.460 nan 8.380 nan 0.000 0.446 98 V N 1.146 121.051 119.914 -0.015 0.000 2.270 98 V HA -0.176 3.944 4.120 0.000 0.000 0.245 98 V C 1.962 178.070 176.094 0.024 0.000 1.043 98 V CA 1.521 63.821 62.300 -0.000 0.000 1.014 98 V CB -0.294 31.511 31.823 -0.030 0.000 0.645 98 V HN 0.328 nan 8.190 nan 0.000 0.447 99 L N 0.061 121.279 121.223 -0.007 0.000 2.375 99 L HA 0.007 4.347 4.340 0.000 0.000 0.215 99 L C 2.407 179.358 176.870 0.135 0.000 1.108 99 L CA 0.912 55.781 54.840 0.049 0.000 0.830 99 L CB -0.484 41.524 42.059 -0.086 0.000 0.959 99 L HN 0.414 nan 8.230 nan 0.000 0.457 100 K N 0.522 120.943 120.400 0.035 0.000 2.365 100 K HA 0.013 4.333 4.320 0.000 0.000 0.197 100 K C 0.677 177.378 176.600 0.168 0.000 1.042 100 K CA -0.049 56.288 56.287 0.084 0.000 0.987 100 K CB 0.071 32.552 32.500 -0.031 0.000 0.779 100 K HN 0.121 nan 8.250 nan 0.000 0.484 101 R N 2.381 122.960 120.500 0.132 0.000 2.480 101 R HA -0.050 4.290 4.340 0.000 0.000 0.303 101 R C -0.581 175.820 176.300 0.169 0.000 0.985 101 R CA 0.836 57.009 56.100 0.122 0.000 1.051 101 R CB 0.066 30.420 30.300 0.090 0.000 0.935 101 R HN 0.382 nan 8.270 nan 0.000 0.410 102 D N 0.361 120.841 120.400 0.133 0.000 3.077 102 D HA -0.227 4.413 4.640 0.000 0.000 0.212 102 D C -0.222 176.140 176.300 0.103 0.000 1.125 102 D CA 0.930 54.986 54.000 0.093 0.000 0.970 102 D CB -0.902 39.936 40.800 0.064 0.000 1.110 102 D HN 0.639 nan 8.370 nan 0.000 0.419 103 W N 2.394 123.698 121.300 0.007 0.000 2.210 103 W HA 0.285 4.945 4.660 0.000 0.000 0.330 103 W C 0.354 176.846 176.519 -0.045 0.000 1.334 103 W CA 1.155 58.497 57.345 -0.005 0.000 1.227 103 W CB 0.775 30.250 29.460 0.024 0.000 1.178 103 W HN 0.074 nan 8.180 nan 0.000 0.560 104 T N 1.863 115.943 114.554 -0.789 0.000 2.901 104 T HA 0.573 4.923 4.350 0.000 0.000 0.293 104 T C 0.492 174.653 174.700 -0.899 0.000 1.084 104 T CA -0.209 61.540 62.100 -0.584 0.000 1.008 104 T CB 1.608 70.265 68.868 -0.352 0.000 1.170 104 T HN 0.494 nan 8.240 nan 0.000 0.509 105 A N 0.293 122.872 122.820 -0.400 0.000 2.239 105 A HA 0.063 4.383 4.320 0.000 0.000 0.209 105 A C 1.916 179.296 177.584 -0.339 0.000 1.171 105 A CA 1.092 52.955 52.037 -0.290 0.000 0.768 105 A CB -0.910 18.028 19.000 -0.103 0.000 0.790 105 A HN 0.949 nan 8.150 nan 0.000 0.478 106 E N 0.057 120.031 120.200 -0.376 0.000 2.435 106 E HA 0.015 4.365 4.350 0.000 0.000 0.195 106 E C 0.142 176.522 176.600 -0.366 0.000 1.029 106 E CA -0.101 56.119 56.400 -0.300 0.000 0.865 106 E CB -0.216 29.341 29.700 -0.238 0.000 0.833 106 E HN 0.598 nan 8.360 nan 0.000 0.510 107 L N 0.780 121.628 121.223 -0.625 0.000 2.418 107 L HA 0.485 4.825 4.340 0.000 0.000 0.265 107 L C 0.772 177.457 176.870 -0.309 0.000 1.143 107 L CA -0.104 54.349 54.840 -0.645 0.000 0.809 107 L CB 1.438 42.743 42.059 -1.256 0.000 1.124 107 L HN 0.081 nan 8.230 nan 0.000 0.456 108 G N 0.470 109.299 108.800 0.047 0.000 3.135 108 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 108 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 108 G C 0.375 175.531 174.900 0.427 0.000 1.302 108 G CA -0.636 44.657 45.100 0.321 0.000 0.880 108 G HN 0.477 nan 8.290 nan 0.000 0.574 109 I N -0.038 120.717 120.570 0.308 0.000 2.315 109 I HA -0.026 4.144 4.170 0.000 0.000 0.248 109 I C 2.817 179.001 176.117 0.112 0.000 1.117 109 I CA 0.915 62.306 61.300 0.152 0.000 1.404 109 I CB -0.051 37.947 38.000 -0.002 0.000 1.071 109 I HN 0.476 nan 8.210 nan 0.000 0.419 110 R N 0.077 120.639 120.500 0.104 0.000 2.081 110 R HA -0.269 4.071 4.340 0.000 0.000 0.235 110 R C 2.502 178.868 176.300 0.110 0.000 1.131 110 R CA 1.990 58.135 56.100 0.076 0.000 0.960 110 R CB -0.385 29.952 30.300 0.061 0.000 0.856 110 R HN 0.427 nan 8.270 nan 0.000 0.436 111 H N -0.050 119.061 119.070 0.069 0.000 2.353 111 H HA -0.062 4.494 4.556 0.000 0.000 0.300 111 H C 1.862 177.269 175.328 0.132 0.000 1.090 111 H CA 1.985 58.080 56.048 0.079 0.000 1.327 111 H CB -0.183 29.604 29.762 0.042 0.000 1.383 111 H HN 0.020 nan 8.280 nan 0.000 0.508 112 V N 0.745 120.722 119.914 0.106 0.000 2.287 112 V HA -0.284 3.836 4.120 0.000 0.000 0.248 112 V C 2.671 178.716 176.094 -0.082 0.000 1.053 112 V CA 2.034 64.349 62.300 0.025 0.000 1.027 112 V CB -0.622 31.272 31.823 0.119 0.000 0.646 112 V HN 0.435 nan 8.190 nan 0.000 0.447 113 L N -0.948 120.248 121.223 -0.045 0.000 2.056 113 L HA -0.150 4.190 4.340 0.000 0.000 0.207 113 L C 2.455 179.293 176.870 -0.053 0.000 1.078 113 L CA 1.171 55.979 54.840 -0.054 0.000 0.749 113 L CB -0.658 41.384 42.059 -0.029 0.000 0.901 113 L HN 0.354 nan 8.230 nan 0.000 0.433 114 L N -0.308 120.885 121.223 -0.050 0.000 2.012 114 L HA -0.188 4.152 4.340 0.000 0.000 0.210 114 L C 2.423 179.251 176.870 -0.070 0.000 1.073 114 L CA 2.115 56.932 54.840 -0.039 0.000 0.748 114 L CB -0.843 41.213 42.059 -0.006 0.000 0.891 114 L HN 0.115 nan 8.230 nan 0.000 0.431 115 T N 0.135 114.587 114.554 -0.170 0.000 2.684 115 T HA -0.172 4.178 4.350 0.000 0.000 0.267 115 T C 1.952 176.608 174.700 -0.074 0.000 1.036 115 T CA 2.221 64.231 62.100 -0.151 0.000 1.148 115 T CB -0.372 68.330 68.868 -0.277 0.000 0.863 115 T HN 0.363 nan 8.240 nan 0.000 0.436 116 I N 0.660 121.177 120.570 -0.089 0.000 2.202 116 I HA -0.140 4.030 4.170 0.000 0.000 0.242 116 I C 2.603 178.702 176.117 -0.029 0.000 1.091 116 I CA 1.200 62.455 61.300 -0.074 0.000 1.368 116 I CB -0.324 37.591 38.000 -0.141 0.000 1.058 116 I HN 0.176 nan 8.210 nan 0.000 0.410 117 K N 0.661 121.048 120.400 -0.021 0.000 2.044 117 K HA -0.247 4.073 4.320 0.000 0.000 0.210 117 K C 2.275 178.880 176.600 0.008 0.000 1.049 117 K CA 2.155 58.444 56.287 0.003 0.000 0.927 117 K CB -0.242 32.267 32.500 0.016 0.000 0.713 117 K HN 0.360 nan 8.250 nan 0.000 0.443 118 C N 0.562 119.871 119.300 0.016 0.000 2.422 118 C HA -0.064 4.396 4.460 0.000 0.000 0.279 118 C C 2.468 177.495 174.990 0.060 0.000 1.305 118 C CA 0.239 59.282 59.018 0.041 0.000 1.757 118 C CB -0.788 26.995 27.740 0.071 0.000 1.962 118 C HN 0.552 nan 8.230 nan 0.000 0.499 119 L N 0.404 121.661 121.223 0.056 0.000 2.201 119 L HA -0.037 4.303 4.340 0.000 0.000 0.212 119 L C 2.222 179.209 176.870 0.195 0.000 1.105 119 L CA 1.626 56.533 54.840 0.110 0.000 0.775 119 L CB -0.495 41.584 42.059 0.033 0.000 0.913 119 L HN 0.312 nan 8.230 nan 0.000 0.440 120 L N -1.206 120.054 121.223 0.061 0.000 2.083 120 L HA -0.226 4.114 4.340 0.000 0.000 0.209 120 L C 2.358 179.351 176.870 0.205 0.000 1.083 120 L CA 1.292 56.172 54.840 0.066 0.000 0.752 120 L CB -0.514 41.465 42.059 -0.133 0.000 0.899 120 L HN 0.273 nan 8.230 nan 0.000 0.433 121 I N -1.504 119.088 120.570 0.037 0.000 2.277 121 I HA -0.153 4.017 4.170 0.000 0.000 0.243 121 I C 0.579 176.528 176.117 -0.279 0.000 1.094 121 I CA 0.886 62.085 61.300 -0.168 0.000 1.393 121 I CB -0.104 37.667 38.000 -0.382 0.000 1.078 121 I HN 0.249 nan 8.210 nan 0.000 0.417 122 H N 0.895 120.052 119.070 0.145 0.000 2.675 122 H HA 0.391 4.947 4.556 0.000 0.000 0.258 122 H C -2.385 173.003 175.328 0.099 0.000 1.271 122 H CA -2.319 53.790 56.048 0.102 0.000 1.462 122 H CB 0.377 30.178 29.762 0.065 0.000 1.467 122 H HN -0.006 nan 8.280 nan 0.000 0.501 123 P HA 0.013 nan 4.420 nan 0.000 0.271 123 P C 0.155 177.482 177.300 0.046 0.000 1.233 123 P CA -0.201 62.934 63.100 0.059 0.000 0.789 123 P CB 0.849 32.356 31.700 -0.321 0.000 0.951 124 N N 1.820 120.545 118.700 0.042 0.000 2.898 124 N HA 0.186 4.926 4.740 0.000 0.000 0.245 124 N C -2.148 173.348 175.510 -0.023 0.000 1.185 124 N CA -1.437 51.622 53.050 0.014 0.000 0.879 124 N CB 0.746 39.254 38.487 0.035 0.000 1.157 124 N HN 0.199 nan 8.380 nan 0.000 0.503 125 P HA -0.145 nan 4.420 nan 0.000 0.225 125 P C 1.395 178.666 177.300 -0.048 0.000 1.148 125 P CA 0.946 63.997 63.100 -0.081 0.000 0.779 125 P CB 0.403 32.043 31.700 -0.101 0.000 0.780 126 E N 0.238 120.420 120.200 -0.030 0.000 2.268 126 E HA -0.103 4.247 4.350 0.000 0.000 0.195 126 E C 0.383 176.974 176.600 -0.015 0.000 0.995 126 E CA 1.270 57.658 56.400 -0.019 0.000 0.836 126 E CB -0.751 28.942 29.700 -0.013 0.000 0.763 126 E HN 0.269 nan 8.360 nan 0.000 0.491 127 S N 0.388 116.080 115.700 -0.013 0.000 2.449 127 S HA 0.643 5.113 4.470 0.000 0.000 0.237 127 S C 0.163 174.755 174.600 -0.013 0.000 1.214 127 S CA -0.378 57.816 58.200 -0.010 0.000 1.226 127 S CB 0.719 63.917 63.200 -0.002 0.000 0.904 127 S HN 0.457 nan 8.310 nan 0.000 0.490 128 A N 1.438 124.244 122.820 -0.024 0.000 2.362 128 A HA 0.618 4.938 4.320 0.000 0.000 0.276 128 A C 0.993 178.561 177.584 -0.026 0.000 1.153 128 A CA -0.600 51.417 52.037 -0.033 0.000 0.813 128 A CB 0.077 19.041 19.000 -0.060 0.000 1.081 128 A HN 0.641 nan 8.150 nan 0.000 0.507 129 L N 1.555 122.765 121.223 -0.023 0.000 2.209 129 L HA 0.026 4.366 4.340 0.000 0.000 0.207 129 L C 0.968 177.824 176.870 -0.023 0.000 1.094 129 L CA 0.481 55.309 54.840 -0.019 0.000 0.790 129 L CB -0.136 41.913 42.059 -0.016 0.000 0.932 129 L HN 0.755 nan 8.230 nan 0.000 0.447 130 N N 0.767 119.440 118.700 -0.046 0.000 2.678 130 N HA 0.019 4.759 4.740 0.000 0.000 0.231 130 N C 0.830 176.290 175.510 -0.083 0.000 1.038 130 N CA 0.013 53.021 53.050 -0.069 0.000 0.932 130 N CB 0.752 39.160 38.487 -0.133 0.000 1.176 130 N HN 0.096 nan 8.380 nan 0.000 0.511 131 E N 1.775 121.953 120.200 -0.037 0.000 2.085 131 E HA -0.258 4.093 4.350 0.000 0.000 0.194 131 E C 1.143 177.729 176.600 -0.023 0.000 0.994 131 E CA 1.032 57.414 56.400 -0.030 0.000 0.801 131 E CB 0.143 29.838 29.700 -0.007 0.000 0.743 131 E HN 0.819 nan 8.360 nan 0.000 0.453 132 E N 1.329 121.538 120.200 0.014 0.000 2.058 132 E HA -0.195 4.155 4.350 0.000 0.000 0.194 132 E C 2.091 178.734 176.600 0.071 0.000 0.997 132 E CA 1.327 57.775 56.400 0.079 0.000 0.801 132 E CB -0.126 29.673 29.700 0.164 0.000 0.746 132 E HN 0.152 nan 8.360 nan 0.000 0.450 133 A N 1.017 123.747 122.820 -0.149 0.000 1.902 133 A HA -0.066 4.254 4.320 0.000 0.000 0.217 133 A C 2.504 179.924 177.584 -0.273 0.000 1.181 133 A CA 1.749 53.519 52.037 -0.445 0.000 0.623 133 A CB -1.345 16.995 19.000 -1.101 0.000 0.818 133 A HN 0.484 nan 8.150 nan 0.000 0.443 134 G N -0.819 107.851 108.800 -0.218 0.000 2.421 134 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 134 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 134 G C 1.781 176.611 174.900 -0.115 0.000 1.171 134 G CA 1.048 46.040 45.100 -0.180 0.000 0.775 134 G HN 0.531 nan 8.290 nan 0.000 0.543 135 R N -0.416 120.051 120.500 -0.055 0.000 2.073 135 R HA 0.123 4.464 4.340 0.000 0.000 0.234 135 R C 2.664 178.972 176.300 0.013 0.000 1.134 135 R CA 0.878 56.972 56.100 -0.010 0.000 0.952 135 R CB -0.334 29.975 30.300 0.014 0.000 0.850 135 R HN 0.355 nan 8.270 nan 0.000 0.433 136 L N 0.441 121.693 121.223 0.049 0.000 2.046 136 L HA -0.214 4.126 4.340 0.000 0.000 0.208 136 L C 2.486 179.389 176.870 0.055 0.000 1.077 136 L CA 1.079 55.980 54.840 0.102 0.000 0.747 136 L CB -0.406 41.798 42.059 0.242 0.000 0.896 136 L HN 0.316 nan 8.230 nan 0.000 0.432 137 L N -0.270 120.889 121.223 -0.106 0.000 2.012 137 L HA -0.278 4.062 4.340 0.000 0.000 0.210 137 L C 2.473 179.355 176.870 0.021 0.000 1.073 137 L CA 1.582 56.281 54.840 -0.234 0.000 0.748 137 L CB -0.107 41.587 42.059 -0.609 0.000 0.891 137 L HN 0.193 nan 8.230 nan 0.000 0.431 138 L N -0.997 120.217 121.223 -0.015 0.000 2.109 138 L HA -0.164 4.176 4.340 0.000 0.000 0.207 138 L C 2.178 179.077 176.870 0.048 0.000 1.086 138 L CA 1.350 56.201 54.840 0.018 0.000 0.760 138 L CB -0.314 41.739 42.059 -0.009 0.000 0.910 138 L HN 0.332 nan 8.230 nan 0.000 0.437 139 E N -1.488 118.743 120.200 0.051 0.000 2.413 139 E HA 0.048 4.398 4.350 0.000 0.000 0.203 139 E C 0.232 176.877 176.600 0.074 0.000 0.957 139 E CA 0.011 56.443 56.400 0.053 0.000 0.950 139 E CB 0.463 30.186 29.700 0.038 0.000 0.957 139 E HN 0.124 nan 8.360 nan 0.000 0.497 140 N N -0.109 118.650 118.700 0.098 0.000 2.716 140 N HA 0.013 4.753 4.740 0.000 0.000 0.245 140 N C -0.586 175.016 175.510 0.153 0.000 1.495 140 N CA -0.189 52.927 53.050 0.110 0.000 0.759 140 N CB -0.004 38.529 38.487 0.077 0.000 1.261 140 N HN 0.017 nan 8.380 nan 0.000 0.515 141 Y N 1.874 122.231 120.300 0.094 0.000 2.128 141 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 141 Y C 1.427 177.429 175.900 0.170 0.000 1.154 141 Y CA 2.129 60.324 58.100 0.158 0.000 1.149 141 Y CB 0.428 38.956 38.460 0.112 0.000 0.976 141 Y HN 0.372 nan 8.280 nan 0.000 0.505 142 E N -0.068 120.247 120.200 0.192 0.000 2.160 142 E HA -0.219 4.131 4.350 0.000 0.000 0.195 142 E C 1.994 178.572 176.600 -0.037 0.000 0.991 142 E CA 1.517 57.962 56.400 0.075 0.000 0.810 142 E CB -0.195 29.560 29.700 0.091 0.000 0.742 142 E HN 0.505 nan 8.360 nan 0.000 0.466 143 E N -0.602 119.593 120.200 -0.007 0.000 2.122 143 E HA -0.134 4.217 4.350 0.000 0.000 0.190 143 E C 1.797 178.366 176.600 -0.051 0.000 0.977 143 E CA 0.557 56.937 56.400 -0.033 0.000 0.820 143 E CB -0.373 29.330 29.700 0.006 0.000 0.770 143 E HN 0.404 nan 8.360 nan 0.000 0.462 144 Y N 0.713 120.951 120.300 -0.102 0.000 2.114 144 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 144 Y C 1.995 177.802 175.900 -0.156 0.000 1.165 144 Y CA 2.346 60.417 58.100 -0.049 0.000 1.148 144 Y CB -0.921 37.434 38.460 -0.174 0.000 0.972 144 Y HN 0.067 nan 8.280 nan 0.000 0.504 145 A N 0.979 123.327 122.820 -0.788 0.000 1.898 145 A HA -0.044 4.277 4.320 0.000 0.000 0.216 145 A C 2.496 179.788 177.584 -0.486 0.000 1.181 145 A CA 2.013 53.550 52.037 -0.833 0.000 0.620 145 A CB -1.573 17.129 19.000 -0.497 0.000 0.819 145 A HN 0.723 nan 8.150 nan 0.000 0.442 146 A N 0.061 122.696 122.820 -0.308 0.000 1.865 146 A HA -0.187 4.133 4.320 0.000 0.000 0.217 146 A C 2.254 179.693 177.584 -0.242 0.000 1.191 146 A CA 1.540 53.446 52.037 -0.217 0.000 0.623 146 A CB -0.522 18.390 19.000 -0.147 0.000 0.826 146 A HN 0.483 nan 8.150 nan 0.000 0.444 147 R N -0.400 119.920 120.500 -0.299 0.000 2.083 147 R HA -0.148 4.192 4.340 0.000 0.000 0.237 147 R C 2.447 178.561 176.300 -0.310 0.000 1.137 147 R CA 1.510 57.371 56.100 -0.398 0.000 0.951 147 R CB -1.032 28.804 30.300 -0.773 0.000 0.851 147 R HN 0.530 nan 8.270 nan 0.000 0.434 148 A N 1.455 124.117 122.820 -0.263 0.000 1.933 148 A HA -0.144 4.176 4.320 0.000 0.000 0.218 148 A C 2.275 179.773 177.584 -0.144 0.000 1.175 148 A CA 1.113 53.074 52.037 -0.126 0.000 0.628 148 A CB -0.364 18.386 19.000 -0.416 0.000 0.814 148 A HN 0.229 nan 8.150 nan 0.000 0.444 149 R N -1.120 119.242 120.500 -0.230 0.000 2.075 149 R HA -0.080 4.260 4.340 0.000 0.000 0.232 149 R C 1.877 178.141 176.300 -0.061 0.000 1.126 149 R CA 1.372 57.390 56.100 -0.136 0.000 0.963 149 R CB -0.490 29.722 30.300 -0.147 0.000 0.858 149 R HN 0.405 nan 8.270 nan 0.000 0.435 150 L N 0.303 121.477 121.223 -0.082 0.000 2.093 150 L HA -0.138 4.202 4.340 0.000 0.000 0.208 150 L C 2.205 179.073 176.870 -0.003 0.000 1.085 150 L CA 1.173 55.982 54.840 -0.052 0.000 0.755 150 L CB -0.603 41.409 42.059 -0.078 0.000 0.904 150 L HN 0.124 nan 8.230 nan 0.000 0.435 151 L N -1.073 120.168 121.223 0.030 0.000 2.093 151 L HA -0.174 4.166 4.340 0.000 0.000 0.208 151 L C 2.386 179.371 176.870 0.191 0.000 1.085 151 L CA 1.809 56.735 54.840 0.143 0.000 0.755 151 L CB -0.777 41.385 42.059 0.172 0.000 0.904 151 L HN 0.253 nan 8.230 nan 0.000 0.435 152 T N -1.079 113.580 114.554 0.174 0.000 2.746 152 T HA -0.212 4.138 4.350 0.000 0.000 0.267 152 T C 1.718 176.451 174.700 0.056 0.000 1.039 152 T CA 1.447 63.655 62.100 0.180 0.000 1.142 152 T CB -0.157 68.876 68.868 0.276 0.000 0.866 152 T HN 0.313 nan 8.240 nan 0.000 0.444 153 E N 1.108 121.323 120.200 0.026 0.000 2.085 153 E HA -0.087 4.263 4.350 0.000 0.000 0.194 153 E C 1.910 178.475 176.600 -0.058 0.000 0.994 153 E CA 1.173 57.562 56.400 -0.018 0.000 0.801 153 E CB -0.499 29.186 29.700 -0.025 0.000 0.743 153 E HN 0.571 nan 8.360 nan 0.000 0.453 154 I N -0.415 120.112 120.570 -0.072 0.000 2.233 154 I HA -0.203 3.967 4.170 0.000 0.000 0.243 154 I C 2.195 178.111 176.117 -0.335 0.000 1.093 154 I CA 1.269 62.441 61.300 -0.214 0.000 1.380 154 I CB -0.274 37.565 38.000 -0.269 0.000 1.067 154 I HN 0.217 nan 8.210 nan 0.000 0.413 155 H N -0.093 118.949 119.070 -0.047 0.000 2.639 155 H HA 0.257 4.813 4.556 0.000 0.000 0.267 155 H C 1.259 176.484 175.328 -0.172 0.000 0.958 155 H CA 0.458 56.461 56.048 -0.076 0.000 1.221 155 H CB 0.194 29.935 29.762 -0.034 0.000 1.446 155 H HN 0.253 nan 8.280 nan 0.000 0.512 156 G N 0.000 108.718 108.800 -0.137 0.000 5.446 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 156 G CA 0.000 44.899 45.100 -0.335 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925