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 1m9d_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRTHPPAMGP LPPGQIREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.254 177.300 -0.077 0.000 1.155 1 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 I N 0.755 121.304 120.570 -0.036 0.000 2.433 2 I HA 0.648 4.818 4.170 0.000 0.000 0.292 2 I C -0.034 176.060 176.117 -0.037 0.000 1.001 2 I CA -1.033 60.255 61.300 -0.019 0.000 1.119 2 I CB 1.913 39.922 38.000 0.014 0.000 1.289 2 I HN 0.260 nan 8.210 nan 0.000 0.438 3 V N 2.322 122.211 119.914 -0.040 0.000 3.102 3 V HA 0.550 4.670 4.120 0.000 0.000 0.312 3 V C -0.841 175.238 176.094 -0.025 0.000 1.135 3 V CA -0.801 61.477 62.300 -0.037 0.000 1.022 3 V CB 1.904 33.697 31.823 -0.050 0.000 1.056 3 V HN 0.816 nan 8.190 nan 0.000 0.436 4 Q N 2.504 122.291 119.800 -0.022 0.000 2.303 4 Q HA 0.401 4.741 4.340 0.000 0.000 0.257 4 Q C -0.291 175.698 176.000 -0.018 0.000 0.941 4 Q CA -0.579 55.214 55.803 -0.017 0.000 0.931 4 Q CB 1.209 29.938 28.738 -0.015 0.000 1.215 4 Q HN 1.008 nan 8.270 nan 0.000 0.437 5 N N 2.276 120.966 118.700 -0.016 0.000 2.364 5 N HA 0.043 4.783 4.740 0.000 0.000 0.264 5 N C 0.417 175.919 175.510 -0.014 0.000 1.263 5 N CA -0.298 52.742 53.050 -0.016 0.000 0.959 5 N CB 0.402 38.880 38.487 -0.014 0.000 1.204 5 N HN 0.485 nan 8.380 nan 0.000 0.550 6 L N -1.261 119.954 121.223 -0.013 0.000 2.265 6 L HA -0.083 4.257 4.340 0.000 0.000 0.215 6 L C 1.898 178.762 176.870 -0.010 0.000 1.117 6 L CA 1.262 56.096 54.840 -0.011 0.000 0.782 6 L CB -0.877 41.176 42.059 -0.010 0.000 0.914 6 L HN 0.493 nan 8.230 nan 0.000 0.441 7 Q N 0.432 120.226 119.800 -0.010 0.000 2.515 7 Q HA 0.128 4.468 4.340 0.000 0.000 0.212 7 Q C 1.676 177.670 176.000 -0.010 0.000 0.970 7 Q CA 0.816 56.613 55.803 -0.009 0.000 0.941 7 Q CB -0.408 28.325 28.738 -0.009 0.000 0.998 7 Q HN 0.550 nan 8.270 nan 0.000 0.518 8 G N 0.668 109.462 108.800 -0.011 0.000 2.143 8 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 8 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 8 G C -0.087 174.806 174.900 -0.011 0.000 0.991 8 G CA -0.030 45.064 45.100 -0.011 0.000 0.689 8 G HN 0.257 nan 8.290 nan 0.000 0.522 9 Q N -0.246 119.548 119.800 -0.011 0.000 2.274 9 Q HA 0.566 4.906 4.340 0.000 0.000 0.260 9 Q C 0.473 176.467 176.000 -0.010 0.000 0.974 9 Q CA -0.722 55.075 55.803 -0.011 0.000 0.876 9 Q CB 1.288 30.021 28.738 -0.010 0.000 1.297 9 Q HN 0.293 nan 8.270 nan 0.000 0.446 10 M N 2.871 122.466 119.600 -0.008 0.000 2.143 10 M HA 0.239 4.719 4.480 0.000 0.000 0.348 10 M C 0.039 176.340 176.300 0.002 0.000 1.375 10 M CA -0.328 54.969 55.300 -0.005 0.000 1.124 10 M CB -0.197 32.401 32.600 -0.003 0.000 1.669 10 M HN 0.416 nan 8.290 nan 0.000 0.469 11 V N 0.725 120.641 119.914 0.003 0.000 3.001 11 V HA 0.529 4.649 4.120 0.000 0.000 0.314 11 V C -0.114 176.001 176.094 0.035 0.000 1.099 11 V CA -1.000 61.311 62.300 0.019 0.000 0.989 11 V CB 2.088 33.915 31.823 0.007 0.000 1.040 11 V HN 0.856 nan 8.190 nan 0.000 0.434 12 H N 2.371 121.428 119.070 -0.022 0.000 2.803 12 H HA 0.370 4.926 4.556 -0.000 0.000 0.330 12 H C -0.694 174.623 175.328 -0.019 0.000 1.057 12 H CA 0.291 56.326 56.048 -0.021 0.000 1.458 12 H CB 1.239 30.988 29.762 -0.021 0.000 1.470 12 H HN 0.895 nan 8.280 nan 0.000 0.560 13 Q N 3.509 122.901 119.800 -0.680 0.000 2.340 13 Q HA 0.555 4.895 4.340 0.000 0.000 0.268 13 Q C -1.281 174.244 176.000 -0.792 0.000 1.031 13 Q CA -0.952 54.530 55.803 -0.534 0.000 0.804 13 Q CB 1.647 30.234 28.738 -0.252 0.000 1.286 13 Q HN 0.800 nan 8.270 nan 0.000 0.448 14 A N 4.042 126.612 122.820 -0.417 0.000 2.332 14 A HA 0.398 4.718 4.320 0.000 0.000 0.258 14 A C -0.066 177.455 177.584 -0.105 0.000 1.087 14 A CA -0.521 51.428 52.037 -0.147 0.000 0.802 14 A CB 0.290 19.309 19.000 0.032 0.000 1.042 14 A HN 0.849 nan 8.150 nan 0.000 0.489 15 I N 1.512 122.057 120.570 -0.042 0.000 2.710 15 I HA -0.009 4.161 4.170 0.000 0.000 0.286 15 I C 1.268 177.368 176.117 -0.027 0.000 1.181 15 I CA 0.227 61.500 61.300 -0.045 0.000 1.430 15 I CB 0.819 38.797 38.000 -0.037 0.000 1.367 15 I HN 0.719 nan 8.210 nan 0.000 0.577 16 S N 8.486 124.166 115.700 -0.033 0.000 2.552 16 S HA 0.087 4.557 4.470 0.000 0.000 0.289 16 S C -1.076 173.526 174.600 0.003 0.000 1.304 16 S CA -1.045 57.145 58.200 -0.017 0.000 1.063 16 S CB 0.759 63.947 63.200 -0.019 0.000 0.848 16 S HN 0.454 nan 8.310 nan 0.000 0.499 17 P HA -0.083 nan 4.420 nan 0.000 0.220 17 P C 1.305 178.623 177.300 0.031 0.000 1.148 17 P CA 0.913 64.029 63.100 0.026 0.000 0.803 17 P CB 0.076 31.790 31.700 0.023 0.000 0.782 18 R N -0.500 120.012 120.500 0.020 0.000 2.081 18 R HA -0.052 4.288 4.340 0.000 0.000 0.235 18 R C 2.191 178.512 176.300 0.034 0.000 1.131 18 R CA 1.861 57.975 56.100 0.022 0.000 0.960 18 R CB -0.918 29.389 30.300 0.011 0.000 0.856 18 R HN 0.190 nan 8.270 nan 0.000 0.436 19 T N 1.523 116.093 114.554 0.026 0.000 2.821 19 T HA -0.046 4.305 4.350 0.000 0.000 0.267 19 T C 1.863 176.613 174.700 0.084 0.000 1.046 19 T CA 0.778 62.900 62.100 0.036 0.000 1.139 19 T CB -0.068 68.797 68.868 -0.004 0.000 0.871 19 T HN 0.132 nan 8.240 nan 0.000 0.454 20 L N 1.210 122.481 121.223 0.081 0.000 2.042 20 L HA -0.136 4.204 4.340 0.000 0.000 0.210 20 L C 2.683 179.663 176.870 0.183 0.000 1.076 20 L CA 1.022 55.950 54.840 0.148 0.000 0.749 20 L CB -0.556 41.570 42.059 0.113 0.000 0.893 20 L HN 0.239 nan 8.230 nan 0.000 0.432 21 N N 0.031 118.795 118.700 0.108 0.000 2.142 21 N HA -0.136 4.604 4.740 0.000 0.000 0.186 21 N C 1.892 177.447 175.510 0.076 0.000 1.023 21 N CA 1.477 54.572 53.050 0.075 0.000 0.852 21 N CB -0.098 38.416 38.487 0.044 0.000 0.998 21 N HN 0.314 nan 8.380 nan 0.000 0.424 22 A N 1.277 124.152 122.820 0.092 0.000 1.940 22 A HA -0.180 4.140 4.320 0.000 0.000 0.219 22 A C 2.076 179.755 177.584 0.158 0.000 1.176 22 A CA 1.126 53.221 52.037 0.096 0.000 0.631 22 A CB -1.109 17.943 19.000 0.087 0.000 0.814 22 A HN 0.644 nan 8.150 nan 0.000 0.446 23 W N 0.625 121.927 121.300 0.003 0.000 2.379 23 W HA -0.151 4.509 4.660 0.000 0.000 0.307 23 W C 1.685 178.216 176.519 0.021 0.000 1.200 23 W CA 1.878 59.235 57.345 0.019 0.000 1.297 23 W CB -0.299 29.181 29.460 0.034 0.000 1.140 23 W HN 0.179 nan 8.180 nan 0.000 0.507 24 V N 2.272 122.125 119.914 -0.101 0.000 2.392 24 V HA -0.341 3.779 4.120 0.000 0.000 0.249 24 V C 2.589 178.550 176.094 -0.222 0.000 1.059 24 V CA 2.161 64.319 62.300 -0.237 0.000 1.051 24 V CB -0.805 30.985 31.823 -0.056 0.000 0.658 24 V HN 0.106 nan 8.190 nan 0.000 0.455 25 K N -0.385 119.943 120.400 -0.120 0.000 2.057 25 K HA -0.079 4.242 4.320 0.000 0.000 0.206 25 K C 2.122 178.640 176.600 -0.137 0.000 1.050 25 K CA 1.134 57.362 56.287 -0.099 0.000 0.935 25 K CB -0.556 31.919 32.500 -0.041 0.000 0.715 25 K HN 0.407 nan 8.250 nan 0.000 0.439 26 V N 1.338 121.161 119.914 -0.151 0.000 2.343 26 V HA -0.185 3.935 4.120 0.000 0.000 0.247 26 V C 2.467 178.384 176.094 -0.295 0.000 1.051 26 V CA 1.332 63.537 62.300 -0.158 0.000 1.036 26 V CB -0.300 31.484 31.823 -0.066 0.000 0.654 26 V HN -0.005 nan 8.190 nan 0.000 0.451 27 V N 0.679 120.287 119.914 -0.511 0.000 2.427 27 V HA -0.251 3.869 4.120 0.000 0.000 0.248 27 V C 2.516 178.399 176.094 -0.350 0.000 1.051 27 V CA 2.179 64.143 62.300 -0.560 0.000 1.048 27 V CB -0.614 30.750 31.823 -0.766 0.000 0.666 27 V HN 0.838 nan 8.190 nan 0.000 0.456 28 E N 1.061 121.108 120.200 -0.255 0.000 2.051 28 E HA -0.288 4.062 4.350 0.000 0.000 0.192 28 E C 1.880 178.396 176.600 -0.140 0.000 0.991 28 E CA 2.024 58.330 56.400 -0.156 0.000 0.799 28 E CB -0.250 29.380 29.700 -0.116 0.000 0.748 28 E HN 0.767 nan 8.360 nan 0.000 0.449 29 E N -0.093 120.026 120.200 -0.135 0.000 2.276 29 E HA 0.025 4.375 4.350 0.000 0.000 0.193 29 E C 1.206 177.735 176.600 -0.118 0.000 0.983 29 E CA 0.509 56.849 56.400 -0.100 0.000 0.861 29 E CB 0.272 29.929 29.700 -0.071 0.000 0.817 29 E HN -0.035 nan 8.360 nan 0.000 0.485 30 K N 0.319 120.623 120.400 -0.160 0.000 2.498 30 K HA 0.338 4.658 4.320 0.000 0.000 0.207 30 K C 0.679 177.121 176.600 -0.263 0.000 1.033 30 K CA 0.319 56.511 56.287 -0.159 0.000 1.138 30 K CB 0.146 32.584 32.500 -0.103 0.000 0.860 30 K HN 0.164 nan 8.250 nan 0.000 0.490 31 A N 0.582 123.146 122.820 -0.426 0.000 2.028 31 A HA -0.297 4.023 4.320 0.000 0.000 0.296 31 A C 0.891 177.915 177.584 -0.935 0.000 3.464 31 A CA 2.658 54.154 52.037 -0.902 0.000 1.008 31 A CB -1.047 17.232 19.000 -1.202 0.000 0.658 31 A HN 0.366 nan 8.150 nan 0.000 0.482 32 F N -0.331 119.559 119.950 -0.100 0.000 2.764 32 F HA 0.449 4.977 4.527 0.000 0.000 0.310 32 F C 1.079 176.873 175.800 -0.010 0.000 1.124 32 F CA -0.162 57.804 58.000 -0.057 0.000 1.252 32 F CB -0.236 38.764 39.000 0.001 0.000 1.010 32 F HN 0.246 nan 8.300 nan 0.000 0.518 33 S N 1.818 117.554 115.700 0.060 0.000 2.572 33 S HA 0.131 4.601 4.470 0.000 0.000 0.279 33 S C -1.192 173.452 174.600 0.072 0.000 1.341 33 S CA -0.907 57.330 58.200 0.061 0.000 1.043 33 S CB 1.042 64.251 63.200 0.016 0.000 0.887 33 S HN -0.042 nan 8.310 nan 0.000 0.516 34 P HA -0.076 nan 4.420 nan 0.000 0.217 34 P C 1.345 178.686 177.300 0.069 0.000 1.148 34 P CA 1.989 65.130 63.100 0.069 0.000 0.834 34 P CB -0.161 31.573 31.700 0.056 0.000 0.783 35 E N -0.432 119.802 120.200 0.057 0.000 2.409 35 E HA -0.091 4.259 4.350 0.000 0.000 0.198 35 E C 1.970 178.624 176.600 0.090 0.000 1.024 35 E CA 0.927 57.364 56.400 0.062 0.000 0.861 35 E CB -1.578 28.148 29.700 0.042 0.000 0.788 35 E HN 0.118 nan 8.360 nan 0.000 0.521 36 V N 0.277 120.249 119.914 0.096 0.000 2.427 36 V HA -0.179 3.941 4.120 0.000 0.000 0.248 36 V C 2.387 178.639 176.094 0.262 0.000 1.051 36 V CA 1.757 64.157 62.300 0.166 0.000 1.048 36 V CB -0.316 31.565 31.823 0.096 0.000 0.666 36 V HN 0.688 nan 8.190 nan 0.000 0.456 37 I N 0.843 121.521 120.570 0.181 0.000 2.142 37 I HA -0.129 4.041 4.170 0.000 0.000 0.240 37 I C -0.073 176.155 176.117 0.184 0.000 1.078 37 I CA 1.648 63.058 61.300 0.183 0.000 1.343 37 I CB -1.760 36.311 38.000 0.118 0.000 1.046 37 I HN 0.347 nan 8.210 nan 0.000 0.405 38 P HA -0.160 nan 4.420 nan 0.000 0.218 38 P C 1.803 179.161 177.300 0.098 0.000 1.148 38 P CA 1.528 64.686 63.100 0.096 0.000 0.822 38 P CB -0.142 31.600 31.700 0.069 0.000 0.784 39 M N -1.989 117.703 119.600 0.152 0.000 2.132 39 M HA -0.089 4.391 4.480 0.000 0.000 0.263 39 M C 2.109 178.489 176.300 0.134 0.000 1.065 39 M CA 1.348 56.745 55.300 0.161 0.000 1.122 39 M CB -1.609 31.128 32.600 0.229 0.000 1.365 39 M HN -0.080 nan 8.290 nan 0.000 0.411 40 F N 0.821 120.813 119.950 0.069 0.000 2.069 40 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 40 F C 2.835 178.508 175.800 -0.211 0.000 1.113 40 F CA 2.098 59.969 58.000 -0.215 0.000 1.214 40 F CB -0.589 38.268 39.000 -0.238 0.000 0.978 40 F HN 0.159 nan 8.300 nan 0.000 0.474 41 S N -0.005 115.601 115.700 -0.157 0.000 2.383 41 S HA -0.181 4.289 4.470 0.000 0.000 0.229 41 S C 2.240 176.706 174.600 -0.223 0.000 1.030 41 S CA 1.265 59.342 58.200 -0.204 0.000 1.002 41 S CB -0.821 62.363 63.200 -0.026 0.000 0.829 41 S HN 0.535 nan 8.310 nan 0.000 0.467 42 A N 1.118 123.853 122.820 -0.143 0.000 1.898 42 A HA 0.176 4.496 4.320 0.000 0.000 0.216 42 A C 2.058 179.545 177.584 -0.162 0.000 1.181 42 A CA 1.173 53.145 52.037 -0.110 0.000 0.620 42 A CB -0.594 18.381 19.000 -0.043 0.000 0.819 42 A HN 0.585 nan 8.150 nan 0.000 0.442 43 L N 0.456 121.543 121.223 -0.227 0.000 2.554 43 L HA 0.016 4.356 4.340 0.000 0.000 0.226 43 L C 1.397 178.048 176.870 -0.366 0.000 1.137 43 L CA 0.877 55.568 54.840 -0.250 0.000 0.863 43 L CB -0.007 41.925 42.059 -0.213 0.000 0.985 43 L HN 0.477 nan 8.230 nan 0.000 0.451 44 S N -2.275 113.126 115.700 -0.500 0.000 2.562 44 S HA 0.185 4.655 4.470 0.000 0.000 0.246 44 S C 0.259 174.679 174.600 -0.300 0.000 1.056 44 S CA -0.633 57.282 58.200 -0.475 0.000 1.042 44 S CB -0.185 62.548 63.200 -0.779 0.000 0.822 44 S HN 0.223 nan 8.310 nan 0.000 0.465 45 E N 1.249 121.318 120.200 -0.217 0.000 2.417 45 E HA 0.365 4.715 4.350 0.000 0.000 0.261 45 E C 1.100 177.630 176.600 -0.116 0.000 1.000 45 E CA 0.783 57.095 56.400 -0.146 0.000 0.919 45 E CB 0.195 29.830 29.700 -0.110 0.000 0.955 45 E HN 0.679 nan 8.360 nan 0.000 0.455 46 G N 2.511 111.256 108.800 -0.092 0.000 2.162 46 G HA2 -0.320 3.641 3.960 0.000 0.000 0.260 46 G HA3 -0.320 3.641 3.960 0.000 0.000 0.260 46 G C 0.299 175.167 174.900 -0.054 0.000 0.976 46 G CA 0.046 45.108 45.100 -0.064 0.000 0.655 46 G HN 0.765 nan 8.290 nan 0.000 0.533 47 A N 0.406 123.180 122.820 -0.075 0.000 2.407 47 A HA 0.712 5.032 4.320 0.000 0.000 0.248 47 A C 1.102 178.685 177.584 -0.002 0.000 1.082 47 A CA 1.084 53.093 52.037 -0.047 0.000 0.785 47 A CB 0.237 19.181 19.000 -0.093 0.000 1.020 47 A HN 1.784 nan 8.150 nan 0.000 0.489 48 T N -0.071 114.511 114.554 0.046 0.000 2.816 48 T HA 0.399 4.749 4.350 0.000 0.000 0.282 48 T C -1.896 172.852 174.700 0.080 0.000 0.993 48 T CA -1.220 60.916 62.100 0.060 0.000 0.994 48 T CB 0.547 69.458 68.868 0.072 0.000 1.025 48 T HN 0.323 nan 8.240 nan 0.000 0.529 49 P HA -0.175 nan 4.420 nan 0.000 0.216 49 P C 1.804 179.200 177.300 0.160 0.000 1.153 49 P CA 1.251 64.465 63.100 0.191 0.000 0.858 49 P CB -0.027 31.689 31.700 0.027 0.000 0.789 50 Q N -0.100 119.741 119.800 0.069 0.000 2.077 50 Q HA -0.248 4.093 4.340 0.000 0.000 0.206 50 Q C 1.545 177.588 176.000 0.072 0.000 0.989 50 Q CA 2.032 57.862 55.803 0.045 0.000 0.853 50 Q CB -0.588 28.128 28.738 -0.036 0.000 0.907 50 Q HN 0.178 nan 8.270 nan 0.000 0.418 51 D N 0.402 120.851 120.400 0.082 0.000 2.117 51 D HA -0.152 4.488 4.640 0.000 0.000 0.197 51 D C 2.092 178.417 176.300 0.042 0.000 0.987 51 D CA 1.046 55.092 54.000 0.077 0.000 0.829 51 D CB -0.226 40.616 40.800 0.069 0.000 0.961 51 D HN 0.328 nan 8.370 nan 0.000 0.460 52 L N 0.895 122.151 121.223 0.056 0.000 2.017 52 L HA -0.177 4.163 4.340 0.000 0.000 0.208 52 L C 2.109 179.030 176.870 0.085 0.000 1.073 52 L CA 0.938 55.802 54.840 0.039 0.000 0.745 52 L CB -0.516 41.530 42.059 -0.022 0.000 0.894 52 L HN -0.034 nan 8.230 nan 0.000 0.432 53 N N -0.556 118.240 118.700 0.159 0.000 2.205 53 N HA -0.159 4.581 4.740 0.000 0.000 0.186 53 N C 1.814 177.392 175.510 0.113 0.000 1.015 53 N CA 1.795 54.936 53.050 0.152 0.000 0.862 53 N CB -0.535 38.053 38.487 0.169 0.000 0.986 53 N HN 0.322 nan 8.380 nan 0.000 0.429 54 T N 1.278 115.887 114.554 0.092 0.000 2.821 54 T HA 0.016 4.366 4.350 0.000 0.000 0.267 54 T C 2.045 176.806 174.700 0.102 0.000 1.046 54 T CA 0.908 63.059 62.100 0.085 0.000 1.139 54 T CB -0.029 68.881 68.868 0.070 0.000 0.871 54 T HN 0.229 nan 8.240 nan 0.000 0.454 55 M N 0.390 120.034 119.600 0.074 0.000 2.156 55 M HA 0.089 4.569 4.480 0.000 0.000 0.264 55 M C 2.155 178.608 176.300 0.254 0.000 1.067 55 M CA 1.384 56.728 55.300 0.074 0.000 1.131 55 M CB -0.512 31.974 32.600 -0.190 0.000 1.368 55 M HN 0.161 nan 8.290 nan 0.000 0.416 56 L N 0.078 121.421 121.223 0.200 0.000 2.093 56 L HA -0.186 4.154 4.340 0.000 0.000 0.208 56 L C 1.751 178.755 176.870 0.224 0.000 1.085 56 L CA 1.320 56.306 54.840 0.244 0.000 0.755 56 L CB -0.877 41.253 42.059 0.120 0.000 0.904 56 L HN 0.433 nan 8.230 nan 0.000 0.435 57 N N -0.628 118.173 118.700 0.168 0.000 2.520 57 N HA -0.141 4.599 4.740 0.000 0.000 0.185 57 N C 1.573 177.167 175.510 0.140 0.000 1.068 57 N CA 1.263 54.394 53.050 0.135 0.000 0.911 57 N CB -0.012 38.537 38.487 0.104 0.000 0.961 57 N HN 0.458 nan 8.380 nan 0.000 0.446 58 T N -1.871 112.797 114.554 0.191 0.000 3.113 58 T HA 0.038 4.388 4.350 0.000 0.000 0.263 58 T C 0.776 175.545 174.700 0.114 0.000 1.143 58 T CA 0.025 62.222 62.100 0.162 0.000 1.090 58 T CB -0.286 68.707 68.868 0.208 0.000 0.922 58 T HN -0.190 nan 8.240 nan 0.000 0.521 59 V N 2.496 122.487 119.914 0.127 0.000 2.485 59 V HA 0.457 4.577 4.120 0.000 0.000 0.287 59 V C 1.388 177.512 176.094 0.050 0.000 1.022 59 V CA -0.496 61.837 62.300 0.055 0.000 1.067 59 V CB 0.149 32.024 31.823 0.086 0.000 0.967 59 V HN 0.606 nan 8.190 nan 0.000 0.479 60 G N 4.028 112.832 108.800 0.007 0.000 2.398 60 G HA2 0.443 4.403 3.960 0.000 0.000 0.246 60 G HA3 0.443 4.403 3.960 0.000 0.000 0.246 60 G C 0.973 175.832 174.900 -0.067 0.000 1.289 60 G CA 0.378 45.458 45.100 -0.033 0.000 0.869 60 G HN 1.364 nan 8.290 nan 0.000 0.543 61 G N 2.065 110.820 108.800 -0.076 0.000 2.700 61 G HA2 -0.388 3.572 3.960 0.000 0.000 0.350 61 G HA3 -0.388 3.572 3.960 0.000 0.000 0.350 61 G C 0.705 175.608 174.900 0.004 0.000 1.250 61 G CA 0.871 45.916 45.100 -0.091 0.000 0.978 61 G HN 1.697 nan 8.290 nan 0.000 0.551 62 H N 0.133 119.207 119.070 0.006 0.000 2.527 62 H HA -0.178 4.379 4.556 0.001 0.000 0.321 62 H C 1.893 177.219 175.328 -0.004 0.000 1.092 62 H CA 1.417 57.474 56.048 0.014 0.000 1.118 62 H CB -1.362 28.412 29.762 0.018 0.000 1.536 62 H HN 0.713 nan 8.280 nan 0.000 0.407 63 Q N 0.289 120.143 119.800 0.091 0.000 2.045 63 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 63 Q C 2.524 178.559 176.000 0.059 0.000 0.991 63 Q CA 2.299 58.140 55.803 0.063 0.000 0.851 63 Q CB -0.003 28.762 28.738 0.045 0.000 0.911 63 Q HN 0.657 nan 8.270 nan 0.000 0.418 64 A N 0.252 123.114 122.820 0.070 0.000 1.933 64 A HA -0.099 4.221 4.320 0.000 0.000 0.218 64 A C 2.180 179.781 177.584 0.029 0.000 1.175 64 A CA 1.628 53.713 52.037 0.081 0.000 0.628 64 A CB -0.798 18.291 19.000 0.148 0.000 0.814 64 A HN 0.434 nan 8.150 nan 0.000 0.444 65 A N -1.506 121.230 122.820 -0.141 0.000 1.968 65 A HA 0.034 4.354 4.320 0.000 0.000 0.217 65 A C 2.095 179.605 177.584 -0.122 0.000 1.169 65 A CA 1.835 53.647 52.037 -0.376 0.000 0.638 65 A CB -0.402 18.108 19.000 -0.816 0.000 0.812 65 A HN 0.446 nan 8.150 nan 0.000 0.446 66 M N -0.139 119.444 119.600 -0.027 0.000 2.159 66 M HA -0.150 4.330 4.480 0.000 0.000 0.263 66 M C 2.080 178.395 176.300 0.026 0.000 1.063 66 M CA 1.600 56.910 55.300 0.018 0.000 1.110 66 M CB -0.456 32.176 32.600 0.052 0.000 1.374 66 M HN 0.516 nan 8.290 nan 0.000 0.411 67 Q N -1.299 118.519 119.800 0.030 0.000 2.224 67 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 67 Q C 2.119 178.140 176.000 0.036 0.000 0.970 67 Q CA 1.458 57.283 55.803 0.038 0.000 0.865 67 Q CB -0.197 28.566 28.738 0.042 0.000 0.922 67 Q HN 0.546 nan 8.270 nan 0.000 0.445 68 M N 0.144 119.765 119.600 0.034 0.000 2.156 68 M HA -0.142 4.338 4.480 0.000 0.000 0.264 68 M C 1.990 178.307 176.300 0.029 0.000 1.067 68 M CA 0.916 56.240 55.300 0.041 0.000 1.131 68 M CB -0.008 32.633 32.600 0.069 0.000 1.368 68 M HN 0.270 nan 8.290 nan 0.000 0.416 69 L N 0.788 122.021 121.223 0.016 0.000 2.013 69 L HA -0.257 4.083 4.340 0.000 0.000 0.212 69 L C 1.960 178.854 176.870 0.040 0.000 1.073 69 L CA 2.064 56.913 54.840 0.015 0.000 0.753 69 L CB -0.639 41.418 42.059 -0.003 0.000 0.890 69 L HN 0.178 nan 8.230 nan 0.000 0.432 70 K N -0.793 119.637 120.400 0.049 0.000 2.147 70 K HA -0.227 4.093 4.320 0.000 0.000 0.205 70 K C 2.026 178.659 176.600 0.054 0.000 1.049 70 K CA 1.367 57.695 56.287 0.069 0.000 0.936 70 K CB -0.124 32.415 32.500 0.065 0.000 0.722 70 K HN 0.406 nan 8.250 nan 0.000 0.446 71 E N 0.399 120.621 120.200 0.037 0.000 2.072 71 E HA -0.121 4.229 4.350 0.000 0.000 0.191 71 E C 1.648 178.254 176.600 0.009 0.000 0.985 71 E CA 1.818 58.230 56.400 0.020 0.000 0.801 71 E CB -0.297 29.413 29.700 0.017 0.000 0.750 71 E HN 0.077 nan 8.360 nan 0.000 0.452 72 T N 0.644 115.208 114.554 0.017 0.000 2.788 72 T HA -0.078 4.272 4.350 0.000 0.000 0.268 72 T C 1.868 176.566 174.700 -0.004 0.000 1.044 72 T CA 1.397 63.500 62.100 0.004 0.000 1.139 72 T CB -0.270 68.612 68.868 0.023 0.000 0.867 72 T HN 0.151 nan 8.240 nan 0.000 0.454 73 I N 1.474 122.080 120.570 0.060 0.000 2.179 73 I HA -0.190 3.980 4.170 0.000 0.000 0.242 73 I C 2.346 178.462 176.117 -0.001 0.000 1.088 73 I CA 0.994 62.382 61.300 0.147 0.000 1.357 73 I CB -0.273 37.899 38.000 0.287 0.000 1.051 73 I HN 0.165 nan 8.210 nan 0.000 0.409 74 N N 0.664 119.365 118.700 0.001 0.000 2.244 74 N HA -0.168 4.572 4.740 0.000 0.000 0.183 74 N C 1.676 177.118 175.510 -0.114 0.000 1.016 74 N CA 1.104 54.129 53.050 -0.041 0.000 0.866 74 N CB -0.253 38.230 38.487 -0.006 0.000 0.980 74 N HN 0.442 nan 8.380 nan 0.000 0.430 75 E N 0.627 120.759 120.200 -0.113 0.000 2.077 75 E HA -0.137 4.213 4.350 0.000 0.000 0.193 75 E C 1.410 177.862 176.600 -0.246 0.000 0.989 75 E CA 0.822 57.141 56.400 -0.135 0.000 0.800 75 E CB 0.077 29.719 29.700 -0.097 0.000 0.746 75 E HN 0.324 nan 8.360 nan 0.000 0.452 76 E N 0.123 120.066 120.200 -0.429 0.000 2.158 76 E HA -0.050 4.301 4.350 0.000 0.000 0.191 76 E C 1.965 177.908 176.600 -1.094 0.000 0.982 76 E CA 0.714 56.627 56.400 -0.812 0.000 0.823 76 E CB -0.027 28.888 29.700 -1.309 0.000 0.766 76 E HN 0.219 nan 8.360 nan 0.000 0.468 77 A N 1.468 123.726 122.820 -0.936 0.000 1.930 77 A HA -0.017 4.303 4.320 0.000 0.000 0.217 77 A C 2.386 179.889 177.584 -0.135 0.000 1.175 77 A CA 1.699 53.419 52.037 -0.528 0.000 0.627 77 A CB -0.399 18.508 19.000 -0.154 0.000 0.815 77 A HN 0.243 nan 8.150 nan 0.000 0.443 78 A N -0.292 122.449 122.820 -0.132 0.000 1.930 78 A HA -0.102 4.218 4.320 0.000 0.000 0.217 78 A C 1.955 179.523 177.584 -0.026 0.000 1.175 78 A CA 2.012 54.021 52.037 -0.045 0.000 0.627 78 A CB -0.414 18.553 19.000 -0.054 0.000 0.815 78 A HN 0.528 nan 8.150 nan 0.000 0.443 79 E N -0.569 119.586 120.200 -0.075 0.000 2.072 79 E HA -0.195 4.155 4.350 0.000 0.000 0.191 79 E C 1.799 178.430 176.600 0.052 0.000 0.985 79 E CA 1.298 57.674 56.400 -0.039 0.000 0.801 79 E CB -0.407 29.247 29.700 -0.076 0.000 0.750 79 E HN 0.705 nan 8.360 nan 0.000 0.452 80 W N 1.407 122.673 121.300 -0.057 0.000 2.321 80 W HA -0.222 4.439 4.660 0.001 0.000 0.306 80 W C 0.941 177.570 176.519 0.182 0.000 1.217 80 W CA 2.058 59.491 57.345 0.147 0.000 1.257 80 W CB -0.378 29.199 29.460 0.194 0.000 1.145 80 W HN 0.125 nan 8.180 nan 0.000 0.509 81 D N -0.298 120.237 120.400 0.224 0.000 2.144 81 D HA -0.174 4.466 4.640 0.000 0.000 0.200 81 D C 2.239 178.536 176.300 -0.006 0.000 0.978 81 D CA 1.445 55.516 54.000 0.119 0.000 0.833 81 D CB -0.464 40.407 40.800 0.118 0.000 0.961 81 D HN 0.202 nan 8.370 nan 0.000 0.470 82 R N 0.160 120.643 120.500 -0.028 0.000 2.096 82 R HA -0.106 4.234 4.340 0.000 0.000 0.235 82 R C 1.955 178.172 176.300 -0.139 0.000 1.127 82 R CA 1.812 57.871 56.100 -0.068 0.000 0.968 82 R CB -0.089 30.177 30.300 -0.058 0.000 0.861 82 R HN 0.280 nan 8.270 nan 0.000 0.440 83 T N -3.185 111.236 114.554 -0.221 0.000 3.054 83 T HA -0.012 4.338 4.350 0.000 0.000 0.259 83 T C 0.213 174.520 174.700 -0.657 0.000 1.092 83 T CA 0.588 62.432 62.100 -0.426 0.000 1.121 83 T CB -0.038 68.494 68.868 -0.559 0.000 0.912 83 T HN 0.323 nan 8.240 nan 0.000 0.489 84 H N 2.231 121.056 119.070 -0.408 0.000 2.340 84 H HA 0.437 4.994 4.556 0.000 0.000 0.233 84 H C -2.810 172.397 175.328 -0.202 0.000 1.435 84 H CA -2.027 53.787 56.048 -0.391 0.000 1.389 84 H CB 0.392 29.727 29.762 -0.712 0.000 1.491 84 H HN 0.282 nan 8.280 nan 0.000 0.518 85 P HA 0.053 nan 4.420 nan 0.000 0.268 85 P C -2.277 175.028 177.300 0.008 0.000 1.205 85 P CA -1.179 61.909 63.100 -0.019 0.000 0.771 85 P CB 0.337 32.016 31.700 -0.035 0.000 0.858 86 P HA 0.184 nan 4.420 nan 0.000 0.271 86 P C -0.517 176.797 177.300 0.024 0.000 1.216 86 P CA -0.183 62.938 63.100 0.036 0.000 0.776 86 P CB 0.419 32.146 31.700 0.045 0.000 0.881 87 A N 3.892 126.728 122.820 0.027 0.000 2.388 87 A HA 0.317 4.637 4.320 0.000 0.000 0.257 87 A C 0.506 178.104 177.584 0.025 0.000 1.095 87 A CA -0.501 51.549 52.037 0.022 0.000 0.791 87 A CB -0.186 18.829 19.000 0.024 0.000 1.029 87 A HN 0.636 nan 8.150 nan 0.000 0.489 88 M N 2.227 121.838 119.600 0.018 0.000 2.249 88 M HA 0.272 4.752 4.480 0.000 0.000 0.340 88 M C 1.154 177.468 176.300 0.022 0.000 1.166 88 M CA 0.634 55.945 55.300 0.019 0.000 1.115 88 M CB 0.496 33.104 32.600 0.014 0.000 1.606 88 M HN 0.882 nan 8.290 nan 0.000 0.448 89 G N 3.747 112.562 108.800 0.024 0.000 2.653 89 G HA2 0.424 4.384 3.960 0.000 0.000 0.265 89 G HA3 0.424 4.384 3.960 0.000 0.000 0.265 89 G C -2.394 172.519 174.900 0.021 0.000 1.237 89 G CA -0.963 44.152 45.100 0.025 0.000 0.946 89 G HN 0.581 nan 8.290 nan 0.000 0.522 90 P HA 0.338 nan 4.420 nan 0.000 0.276 90 P C -0.571 176.746 177.300 0.028 0.000 1.244 90 P CA -0.515 62.599 63.100 0.023 0.000 0.801 90 P CB 1.181 32.893 31.700 0.020 0.000 1.006 91 L N 2.848 124.089 121.223 0.031 0.000 2.371 91 L HA 0.334 4.675 4.340 0.000 0.000 0.272 91 L C -1.633 175.258 176.870 0.035 0.000 1.124 91 L CA -1.746 53.117 54.840 0.038 0.000 0.816 91 L CB -0.009 42.075 42.059 0.043 0.000 1.129 91 L HN 0.353 nan 8.230 nan 0.000 0.448 92 P HA 0.242 nan 4.420 nan 0.000 0.274 92 P C -2.594 174.729 177.300 0.038 0.000 1.256 92 P CA -1.194 61.928 63.100 0.038 0.000 0.795 92 P CB -0.394 31.332 31.700 0.044 0.000 1.038 93 P HA 0.140 nan 4.420 nan 0.000 0.271 93 P C 0.802 178.123 177.300 0.035 0.000 1.216 93 P CA 0.526 63.642 63.100 0.027 0.000 0.776 93 P CB 0.239 31.951 31.700 0.021 0.000 0.881 94 G N 0.577 109.395 108.800 0.030 0.000 2.184 94 G HA2 -0.190 3.770 3.960 0.000 0.000 0.264 94 G HA3 -0.190 3.770 3.960 0.000 0.000 0.264 94 G C 0.099 175.034 174.900 0.057 0.000 0.975 94 G CA -0.092 45.029 45.100 0.035 0.000 0.642 94 G HN 0.586 nan 8.290 nan 0.000 0.536 95 Q N -0.081 119.756 119.800 0.062 0.000 2.297 95 Q HA 0.746 5.086 4.340 0.000 0.000 0.268 95 Q C 0.908 176.943 176.000 0.059 0.000 1.045 95 Q CA -0.564 55.291 55.803 0.087 0.000 0.861 95 Q CB 2.134 30.930 28.738 0.098 0.000 1.344 95 Q HN 0.773 nan 8.270 nan 0.000 0.452 96 I N -2.280 118.328 120.570 0.063 0.000 3.205 96 I HA 0.595 4.766 4.170 0.000 0.000 0.310 96 I C 0.453 176.672 176.117 0.169 0.000 1.089 96 I CA -1.365 59.977 61.300 0.070 0.000 1.023 96 I CB 1.147 39.128 38.000 -0.033 0.000 1.269 96 I HN 0.487 nan 8.210 nan 0.000 0.512 97 R N 1.165 121.789 120.500 0.206 0.000 2.738 97 R HA 0.201 4.541 4.340 0.000 0.000 0.268 97 R C -0.678 175.821 176.300 0.332 0.000 1.062 97 R CA -0.439 55.792 56.100 0.219 0.000 1.158 97 R CB 0.348 30.767 30.300 0.198 0.000 1.046 97 R HN 0.547 nan 8.270 nan 0.000 0.493 98 E N 2.493 122.784 120.200 0.152 0.000 2.373 98 E HA 0.131 4.481 4.350 0.000 0.000 0.267 98 E C -1.973 174.554 176.600 -0.122 0.000 1.032 98 E CA -1.779 54.620 56.400 -0.002 0.000 0.889 98 E CB 0.593 30.290 29.700 -0.004 0.000 0.984 98 E HN 0.514 nan 8.360 nan 0.000 0.425 99 P HA 0.064 nan 4.420 nan 0.000 0.271 99 P C -0.049 177.127 177.300 -0.206 0.000 1.220 99 P CA 0.004 62.628 63.100 -0.793 0.000 0.768 99 P CB 0.711 31.498 31.700 -1.522 0.000 0.848 100 R N 1.893 122.341 120.500 -0.087 0.000 2.583 100 R HA 0.262 4.602 4.340 0.000 0.000 0.268 100 R C 2.015 178.317 176.300 0.002 0.000 1.101 100 R CA -0.187 55.964 56.100 0.085 0.000 1.180 100 R CB -0.364 29.982 30.300 0.076 0.000 1.128 100 R HN 0.574 nan 8.270 nan 0.000 0.568 101 G N 0.134 109.035 108.800 0.167 0.000 2.442 101 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 101 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 101 G C 1.397 176.331 174.900 0.056 0.000 1.141 101 G CA 1.179 46.356 45.100 0.130 0.000 0.763 101 G HN 0.625 nan 8.290 nan 0.000 0.554 102 S N 0.796 116.512 115.700 0.027 0.000 2.383 102 S HA -0.103 4.367 4.470 0.000 0.000 0.227 102 S C 1.779 176.346 174.600 -0.055 0.000 1.026 102 S CA 1.545 59.743 58.200 -0.004 0.000 0.981 102 S CB -0.244 62.965 63.200 0.015 0.000 0.818 102 S HN 0.295 nan 8.310 nan 0.000 0.472 103 D N 1.868 122.230 120.400 -0.062 0.000 2.144 103 D HA 0.038 4.678 4.640 0.000 0.000 0.200 103 D C 1.937 178.128 176.300 -0.181 0.000 0.978 103 D CA 1.024 54.989 54.000 -0.059 0.000 0.833 103 D CB -0.337 40.422 40.800 -0.068 0.000 0.961 103 D HN 0.458 nan 8.370 nan 0.000 0.470 104 I N 1.220 121.570 120.570 -0.366 0.000 2.226 104 I HA -0.221 3.949 4.170 0.000 0.000 0.245 104 I C 2.299 177.994 176.117 -0.703 0.000 1.100 104 I CA 0.948 61.913 61.300 -0.558 0.000 1.374 104 I CB -0.195 37.303 38.000 -0.837 0.000 1.057 104 I HN -0.093 nan 8.210 nan 0.000 0.413 105 A N 0.234 122.682 122.820 -0.621 0.000 2.209 105 A HA 0.187 4.508 4.320 0.000 0.000 0.212 105 A C 1.962 179.165 177.584 -0.634 0.000 1.158 105 A CA 0.986 52.416 52.037 -1.011 0.000 0.742 105 A CB -0.727 18.051 19.000 -0.370 0.000 0.790 105 A HN 0.617 nan 8.150 nan 0.000 0.472 106 G N -2.271 106.332 108.800 -0.328 0.000 2.176 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 106 G C 1.007 175.873 174.900 -0.056 0.000 0.979 106 G CA 1.088 46.111 45.100 -0.128 0.000 0.641 106 G HN 0.458 nan 8.290 nan 0.000 0.530 107 T N 0.588 115.105 114.554 -0.062 0.000 2.770 107 T HA 0.040 4.390 4.350 0.000 0.000 0.263 107 T C 2.432 177.133 174.700 0.001 0.000 1.039 107 T CA 2.487 64.577 62.100 -0.017 0.000 1.142 107 T CB -0.264 68.597 68.868 -0.011 0.000 0.868 107 T HN 0.989 nan 8.240 nan 0.000 0.435 108 T N 0.036 114.595 114.554 0.010 0.000 3.092 108 T HA 0.308 4.659 4.350 0.000 0.000 0.258 108 T C 0.574 175.308 174.700 0.057 0.000 1.031 108 T CA -0.424 61.696 62.100 0.032 0.000 0.925 108 T CB -0.047 68.847 68.868 0.043 0.000 1.036 108 T HN 0.322 nan 8.240 nan 0.000 0.544 109 S N 1.396 117.131 115.700 0.059 0.000 2.532 109 S HA 0.662 5.132 4.470 0.000 0.000 0.301 109 S C 0.030 174.634 174.600 0.005 0.000 1.083 109 S CA -0.676 57.574 58.200 0.084 0.000 1.025 109 S CB 1.646 64.993 63.200 0.246 0.000 1.056 109 S HN 0.453 nan 8.310 nan 0.000 0.494 110 T N 0.327 114.852 114.554 -0.048 0.000 2.847 110 T HA 0.394 4.744 4.350 0.000 0.000 0.279 110 T C 1.111 175.748 174.700 -0.104 0.000 0.984 110 T CA -0.750 61.304 62.100 -0.077 0.000 0.988 110 T CB 0.598 69.411 68.868 -0.092 0.000 1.040 110 T HN 0.547 nan 8.240 nan 0.000 0.528 111 L N 1.112 122.267 121.223 -0.113 0.000 2.042 111 L HA -0.064 4.276 4.340 0.000 0.000 0.210 111 L C 2.686 179.467 176.870 -0.149 0.000 1.076 111 L CA 1.871 56.626 54.840 -0.143 0.000 0.749 111 L CB -1.257 40.678 42.059 -0.207 0.000 0.893 111 L HN 0.797 nan 8.230 nan 0.000 0.432 112 Q N -0.174 119.537 119.800 -0.150 0.000 2.096 112 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 112 Q C 2.107 177.957 176.000 -0.251 0.000 0.982 112 Q CA 2.216 57.925 55.803 -0.158 0.000 0.850 112 Q CB -0.347 28.313 28.738 -0.130 0.000 0.901 112 Q HN 0.619 nan 8.270 nan 0.000 0.422 113 E N 0.488 120.479 120.200 -0.349 0.000 2.051 113 E HA -0.232 4.118 4.350 0.000 0.000 0.192 113 E C 2.156 178.278 176.600 -0.798 0.000 0.991 113 E CA 1.203 57.180 56.400 -0.706 0.000 0.799 113 E CB -0.106 29.119 29.700 -0.792 0.000 0.748 113 E HN 0.430 nan 8.360 nan 0.000 0.449 114 Q N 0.398 119.993 119.800 -0.342 0.000 2.096 114 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 114 Q C 2.235 178.231 176.000 -0.007 0.000 0.982 114 Q CA 1.247 57.043 55.803 -0.012 0.000 0.850 114 Q CB -0.171 28.595 28.738 0.047 0.000 0.901 114 Q HN 0.322 nan 8.270 nan 0.000 0.422 115 I N 0.237 120.761 120.570 -0.077 0.000 2.286 115 I HA -0.204 3.967 4.170 0.000 0.000 0.248 115 I C 2.282 178.375 176.117 -0.041 0.000 1.115 115 I CA 1.120 62.400 61.300 -0.033 0.000 1.392 115 I CB -0.515 37.465 38.000 -0.033 0.000 1.065 115 I HN 0.284 nan 8.210 nan 0.000 0.418 116 G N 0.330 109.038 108.800 -0.152 0.000 2.433 116 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 116 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 116 G C 1.314 176.201 174.900 -0.022 0.000 1.186 116 G CA 0.361 45.372 45.100 -0.148 0.000 0.779 116 G HN 0.281 nan 8.290 nan 0.000 0.543 117 W N 0.699 122.012 121.300 0.021 0.000 2.335 117 W HA 0.024 4.683 4.660 -0.000 0.000 0.311 117 W C 2.759 179.301 176.519 0.038 0.000 1.213 117 W CA 0.848 58.195 57.345 0.003 0.000 1.274 117 W CB -1.035 28.391 29.460 -0.057 0.000 1.148 117 W HN 0.226 nan 8.180 nan 0.000 0.498 118 M N -0.267 119.463 119.600 0.218 0.000 2.296 118 M HA -0.113 4.367 4.480 0.000 0.000 0.265 118 M C 1.706 178.072 176.300 0.110 0.000 1.064 118 M CA 2.167 57.549 55.300 0.136 0.000 1.109 118 M CB -0.531 32.120 32.600 0.086 0.000 1.396 118 M HN -0.046 nan 8.290 nan 0.000 0.430 119 T N -4.244 110.375 114.554 0.108 0.000 3.054 119 T HA 0.096 4.447 4.350 0.000 0.000 0.255 119 T C 0.592 175.342 174.700 0.083 0.000 1.035 119 T CA -0.391 61.753 62.100 0.072 0.000 0.941 119 T CB -0.270 68.617 68.868 0.033 0.000 1.026 119 T HN 0.284 nan 8.240 nan 0.000 0.533 120 H N 2.479 121.581 119.070 0.052 0.000 2.836 120 H HA 0.166 4.722 4.556 0.000 0.000 0.368 120 H C -0.303 175.057 175.328 0.052 0.000 1.164 120 H CA 0.694 56.777 56.048 0.058 0.000 1.425 120 H CB 0.534 30.360 29.762 0.107 0.000 1.414 120 H HN 0.388 nan 8.280 nan 0.000 0.614 121 N N 4.430 122.953 118.700 -0.295 0.000 2.518 121 N HA 0.207 4.947 4.740 0.000 0.000 0.254 121 N C -2.704 172.855 175.510 0.081 0.000 0.979 121 N CA -1.489 51.532 53.050 -0.048 0.000 0.930 121 N CB 1.438 39.869 38.487 -0.093 0.000 1.152 121 N HN 0.393 nan 8.380 nan 0.000 0.505 122 P HA 0.418 nan 4.420 nan 0.000 0.276 122 P C -2.870 174.588 177.300 0.265 0.000 1.244 122 P CA -1.350 61.861 63.100 0.185 0.000 0.801 122 P CB 0.369 32.151 31.700 0.137 0.000 1.006 123 P HA 0.291 nan 4.420 nan 0.000 0.277 123 P C -0.570 176.802 177.300 0.120 0.000 1.240 123 P CA -0.044 63.154 63.100 0.164 0.000 0.798 123 P CB 0.442 32.203 31.700 0.102 0.000 0.979 124 I N 3.642 124.282 120.570 0.116 0.000 2.466 124 I HA 0.223 4.393 4.170 0.000 0.000 0.279 124 I C -2.349 173.782 176.117 0.023 0.000 1.033 124 I CA -2.912 58.410 61.300 0.037 0.000 1.123 124 I CB 1.603 39.585 38.000 -0.029 0.000 1.237 124 I HN 0.126 nan 8.210 nan 0.000 0.460 125 P HA 0.104 nan 4.420 nan 0.000 0.214 125 P C 1.295 178.524 177.300 -0.118 0.000 1.849 125 P CA -0.170 62.912 63.100 -0.031 0.000 1.022 125 P CB 0.293 31.980 31.700 -0.022 0.000 1.912 126 V N 0.536 120.374 119.914 -0.125 0.000 2.380 126 V HA -0.178 3.942 4.120 0.000 0.000 0.251 126 V C 2.184 178.162 176.094 -0.193 0.000 1.063 126 V CA 2.393 64.552 62.300 -0.234 0.000 1.055 126 V CB -2.058 29.654 31.823 -0.186 0.000 0.657 126 V HN 0.301 nan 8.190 nan 0.000 0.455 127 G N -0.195 108.556 108.800 -0.081 0.000 2.421 127 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 127 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 127 G C 1.501 176.342 174.900 -0.098 0.000 1.171 127 G CA 0.874 45.943 45.100 -0.051 0.000 0.775 127 G HN 0.530 nan 8.290 nan 0.000 0.543 128 E N 0.434 120.568 120.200 -0.111 0.000 2.106 128 E HA -0.030 4.320 4.350 0.000 0.000 0.192 128 E C 2.598 179.087 176.600 -0.184 0.000 0.984 128 E CA 0.388 56.720 56.400 -0.113 0.000 0.806 128 E CB -0.205 29.452 29.700 -0.073 0.000 0.750 128 E HN 0.542 nan 8.360 nan 0.000 0.458 129 I N 0.177 120.571 120.570 -0.294 0.000 2.202 129 I HA -0.287 3.884 4.170 0.000 0.000 0.242 129 I C 2.424 178.047 176.117 -0.823 0.000 1.091 129 I CA 1.023 62.014 61.300 -0.516 0.000 1.368 129 I CB -0.323 37.267 38.000 -0.685 0.000 1.058 129 I HN 0.048 nan 8.210 nan 0.000 0.410 130 Y N 1.916 121.698 120.300 -0.864 0.000 2.181 130 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 130 Y C 2.529 178.237 175.900 -0.320 0.000 1.146 130 Y CA 1.509 59.167 58.100 -0.736 0.000 1.164 130 Y CB -0.479 37.707 38.460 -0.457 0.000 0.982 130 Y HN 0.017 nan 8.280 nan 0.000 0.515 131 K N 0.018 120.278 120.400 -0.233 0.000 2.044 131 K HA -0.246 4.074 4.320 0.000 0.000 0.210 131 K C 2.301 178.865 176.600 -0.060 0.000 1.049 131 K CA 1.902 58.107 56.287 -0.136 0.000 0.927 131 K CB -0.143 32.314 32.500 -0.071 0.000 0.713 131 K HN 0.279 nan 8.250 nan 0.000 0.443 132 R N -0.518 119.941 120.500 -0.069 0.000 2.091 132 R HA -0.173 4.167 4.340 0.000 0.000 0.238 132 R C 2.163 178.579 176.300 0.193 0.000 1.136 132 R CA 1.884 58.014 56.100 0.050 0.000 0.959 132 R CB -0.355 29.992 30.300 0.079 0.000 0.856 132 R HN 0.375 nan 8.270 nan 0.000 0.437 133 W N 0.697 122.010 121.300 0.021 0.000 2.363 133 W HA -0.072 4.588 4.660 -0.000 0.000 0.296 133 W C 1.959 178.454 176.519 -0.040 0.000 1.212 133 W CA 0.295 57.658 57.345 0.030 0.000 1.260 133 W CB -0.931 28.593 29.460 0.108 0.000 1.131 133 W HN 0.082 nan 8.180 nan 0.000 0.530 134 I N -0.187 120.409 120.570 0.043 0.000 2.394 134 I HA -0.265 3.905 4.170 0.000 0.000 0.251 134 I C 2.242 178.278 176.117 -0.135 0.000 1.136 134 I CA 0.821 62.035 61.300 -0.144 0.000 1.425 134 I CB -0.432 37.326 38.000 -0.404 0.000 1.079 134 I HN -0.185 nan 8.210 nan 0.000 0.425 135 I N 0.398 120.948 120.570 -0.034 0.000 2.439 135 I HA -0.205 3.965 4.170 0.000 0.000 0.251 135 I C 2.433 178.568 176.117 0.030 0.000 1.139 135 I CA 1.508 62.810 61.300 0.003 0.000 1.438 135 I CB -0.700 37.340 38.000 0.068 0.000 1.085 135 I HN 0.255 nan 8.210 nan 0.000 0.427 136 L N 0.460 121.722 121.223 0.065 0.000 2.093 136 L HA -0.108 4.232 4.340 0.000 0.000 0.208 136 L C 2.640 179.535 176.870 0.041 0.000 1.085 136 L CA 1.440 56.320 54.840 0.066 0.000 0.755 136 L CB -0.956 41.158 42.059 0.092 0.000 0.904 136 L HN 0.260 nan 8.230 nan 0.000 0.435 137 G N -0.115 108.703 108.800 0.031 0.000 2.408 137 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 137 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 137 G C 1.623 176.524 174.900 0.001 0.000 1.150 137 G CA 0.316 45.424 45.100 0.014 0.000 0.776 137 G HN 0.208 nan 8.290 nan 0.000 0.542 138 L N 0.497 121.705 121.223 -0.025 0.000 2.079 138 L HA -0.130 4.210 4.340 0.000 0.000 0.210 138 L C 2.757 179.649 176.870 0.037 0.000 1.081 138 L CA 0.871 55.707 54.840 -0.006 0.000 0.752 138 L CB -0.458 41.576 42.059 -0.042 0.000 0.896 138 L HN 0.221 nan 8.230 nan 0.000 0.433 139 N N 0.505 119.227 118.700 0.037 0.000 2.069 139 N HA -0.245 4.495 4.740 0.000 0.000 0.191 139 N C 1.874 177.411 175.510 0.045 0.000 1.031 139 N CA 1.603 54.681 53.050 0.046 0.000 0.852 139 N CB -0.069 38.444 38.487 0.043 0.000 1.018 139 N HN 0.323 nan 8.380 nan 0.000 0.423 140 K N 1.800 122.223 120.400 0.038 0.000 2.057 140 K HA -0.048 4.272 4.320 0.000 0.000 0.206 140 K C 2.209 178.842 176.600 0.056 0.000 1.050 140 K CA 0.880 57.190 56.287 0.038 0.000 0.935 140 K CB -0.178 32.341 32.500 0.032 0.000 0.715 140 K HN 0.296 nan 8.250 nan 0.000 0.439 141 I N -2.187 118.419 120.570 0.061 0.000 2.439 141 I HA -0.114 4.057 4.170 0.000 0.000 0.251 141 I C 1.659 177.836 176.117 0.101 0.000 1.139 141 I CA 0.800 62.148 61.300 0.080 0.000 1.438 141 I CB -0.367 37.613 38.000 -0.034 0.000 1.085 141 I HN -0.111 nan 8.210 nan 0.000 0.427 142 V N 2.376 122.355 119.914 0.108 0.000 2.332 142 V HA -0.278 3.842 4.120 0.000 0.000 0.248 142 V C 2.988 179.135 176.094 0.089 0.000 1.055 142 V CA 2.620 64.999 62.300 0.133 0.000 1.038 142 V CB -1.024 30.870 31.823 0.118 0.000 0.651 142 V HN 0.592 nan 8.190 nan 0.000 0.450 143 R N -0.321 120.212 120.500 0.054 0.000 2.075 143 R HA -0.123 4.217 4.340 0.000 0.000 0.232 143 R C 2.155 178.443 176.300 -0.020 0.000 1.126 143 R CA 1.675 57.788 56.100 0.021 0.000 0.963 143 R CB -0.225 30.084 30.300 0.014 0.000 0.858 143 R HN 0.294 nan 8.270 nan 0.000 0.435 144 M N -0.483 119.098 119.600 -0.032 0.000 2.388 144 M HA 0.070 4.551 4.480 0.000 0.000 0.265 144 M C -0.041 176.022 176.300 -0.395 0.000 1.088 144 M CA 0.899 56.091 55.300 -0.181 0.000 1.134 144 M CB -0.082 32.409 32.600 -0.182 0.000 1.384 144 M HN 0.009 nan 8.290 nan 0.000 0.447 145 Y N -0.400 119.720 120.300 -0.300 0.000 2.446 145 Y HA 0.408 4.958 4.550 0.000 0.000 0.338 145 Y C 1.131 176.887 175.900 -0.240 0.000 1.055 145 Y CA -0.513 57.293 58.100 -0.491 0.000 1.101 145 Y CB 1.386 39.002 38.460 -1.406 0.000 1.221 145 Y HN 0.117 nan 8.280 nan 0.000 0.460 146 S N 0.000 115.735 115.700 0.058 0.000 2.498 146 S HA 0.000 4.470 4.470 0.000 0.000 0.327 146 S CA 0.000 58.306 58.200 0.177 0.000 1.107 146 S CB 0.000 63.445 63.200 0.408 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517