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 1qnn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHELISLPY AVDALAPVIS KETVEFHHGK HLKTYVDNLN KLIIGTEFEN DATA SEQUENCE ADLNTIVQKS EGGIFNNAGQ TLNHNLYFTQ FRPGKGGAPK GKLGEAIDKQ DATA SEQUENCE FGSFEKFKEE FNTAGTTLFG SGWVWLASDA NGKLSIEKEP NAGNPVRKGL DATA SEQUENCE NPLLGFDVWE HAYYLTYQNR RADHLKDLWS IVDWDIVESR Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 2 T N 3.572 118.021 114.554 -0.175 0.000 2.809 2 T HA 0.479 4.828 4.350 -0.000 0.000 0.296 2 T C -0.784 173.822 174.700 -0.156 0.000 1.015 2 T CA -0.374 61.667 62.100 -0.097 0.000 0.954 2 T CB 0.144 68.996 68.868 -0.027 0.000 0.950 2 T HN 0.568 nan 8.240 nan 0.000 0.450 3 H N 2.847 121.925 119.070 0.013 0.000 2.732 3 H HA 0.210 4.766 4.556 -0.000 0.000 0.351 3 H C 0.537 175.869 175.328 0.007 0.000 1.090 3 H CA -0.043 56.011 56.048 0.010 0.000 1.431 3 H CB 1.146 30.913 29.762 0.009 0.000 1.447 3 H HN 0.677 nan 8.280 nan 0.000 0.582 4 E N 1.679 121.938 120.200 0.099 0.000 2.222 4 E HA 0.373 4.722 4.350 -0.000 0.000 0.267 4 E C -0.799 175.835 176.600 0.057 0.000 0.963 4 E CA -1.178 55.256 56.400 0.056 0.000 0.837 4 E CB 1.590 31.308 29.700 0.029 0.000 1.183 4 E HN 0.203 nan 8.360 nan 0.000 0.403 5 L N 2.865 124.103 121.223 0.024 0.000 2.315 5 L HA 0.249 4.589 4.340 -0.000 0.000 0.283 5 L C -0.479 176.423 176.870 0.053 0.000 1.089 5 L CA -0.291 54.548 54.840 -0.002 0.000 0.833 5 L CB 0.043 42.058 42.059 -0.073 0.000 1.170 5 L HN 0.625 nan 8.230 nan 0.000 0.442 6 I N 1.972 122.601 120.570 0.099 0.000 2.872 6 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 6 I C 0.676 176.872 176.117 0.131 0.000 1.216 6 I CA 0.396 61.765 61.300 0.116 0.000 1.424 6 I CB 0.122 38.207 38.000 0.141 0.000 1.351 6 I HN 0.580 nan 8.210 nan 0.000 0.592 7 S N 5.254 120.972 115.700 0.030 0.000 2.565 7 S HA 0.473 4.943 4.470 -0.000 0.000 0.274 7 S C -0.071 174.427 174.600 -0.170 0.000 1.309 7 S CA -0.683 57.485 58.200 -0.054 0.000 1.043 7 S CB 0.554 63.721 63.200 -0.055 0.000 0.939 7 S HN 0.449 nan 8.310 nan 0.000 0.504 8 L N 5.449 126.460 121.223 -0.353 0.000 2.319 8 L HA 0.268 4.608 4.340 -0.000 0.000 0.280 8 L C -1.278 175.266 176.870 -0.544 0.000 1.099 8 L CA -1.472 53.009 54.840 -0.598 0.000 0.828 8 L CB 0.699 42.279 42.059 -0.799 0.000 1.150 8 L HN 0.526 nan 8.230 nan 0.000 0.442 9 P HA 0.040 nan 4.420 nan 0.000 0.258 9 P C -1.265 175.937 177.300 -0.164 0.000 1.403 9 P CA 0.362 63.300 63.100 -0.269 0.000 0.826 9 P CB -0.247 31.405 31.700 -0.080 0.000 1.414 10 Y N -3.918 116.372 120.300 -0.017 0.000 2.677 10 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 10 Y C -0.514 175.365 175.900 -0.036 0.000 1.196 10 Y CA -2.520 55.573 58.100 -0.012 0.000 1.059 10 Y CB -0.030 38.438 38.460 0.012 0.000 1.315 10 Y HN -0.060 nan 8.280 nan 0.000 0.455 11 A N 0.862 123.807 122.820 0.209 0.000 2.448 11 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 11 A C 1.269 178.954 177.584 0.168 0.000 1.080 11 A CA 0.143 52.247 52.037 0.112 0.000 0.779 11 A CB -0.098 18.948 19.000 0.076 0.000 1.026 11 A HN 1.629 nan 8.150 nan 0.000 0.499 12 V N -1.324 118.631 119.914 0.068 0.000 2.913 12 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 12 V C 0.970 177.115 176.094 0.085 0.000 1.098 12 V CA 2.076 64.416 62.300 0.067 0.000 1.121 12 V CB -0.912 30.912 31.823 0.002 0.000 0.714 12 V HN 0.872 nan 8.190 nan 0.000 0.487 13 D N 0.090 120.529 120.400 0.065 0.000 2.431 13 D HA 0.310 4.950 4.640 -0.000 0.000 0.213 13 D C 1.613 177.925 176.300 0.021 0.000 1.130 13 D CA 0.592 54.617 54.000 0.041 0.000 0.834 13 D CB 0.598 41.414 40.800 0.026 0.000 0.985 13 D HN 0.439 nan 8.370 nan 0.000 0.504 14 A N 0.647 123.485 122.820 0.031 0.000 2.015 14 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 14 A C 2.072 179.586 177.584 -0.116 0.000 1.163 14 A CA 0.695 52.716 52.037 -0.025 0.000 0.646 14 A CB -0.507 18.499 19.000 0.009 0.000 0.806 14 A HN 0.334 nan 8.150 nan 0.000 0.448 15 L N -0.695 120.438 121.223 -0.149 0.000 2.592 15 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 15 L C 1.253 178.062 176.870 -0.102 0.000 1.127 15 L CA -0.148 54.576 54.840 -0.193 0.000 0.884 15 L CB -0.486 41.405 42.059 -0.279 0.000 1.065 15 L HN 0.341 nan 8.230 nan 0.000 0.457 16 A N 1.571 124.364 122.820 -0.044 0.000 2.483 16 A HA 0.248 4.568 4.320 -0.000 0.000 0.238 16 A C -1.138 176.429 177.584 -0.028 0.000 1.070 16 A CA -0.642 51.385 52.037 -0.017 0.000 0.770 16 A CB -0.207 18.792 19.000 -0.003 0.000 1.008 16 A HN 0.088 nan 8.150 nan 0.000 0.497 17 P HA 0.076 nan 4.420 nan 0.000 0.261 17 P C 1.059 178.378 177.300 0.032 0.000 1.268 17 P CA 0.222 63.314 63.100 -0.012 0.000 0.833 17 P CB 0.088 31.765 31.700 -0.038 0.000 1.231 18 V N 0.331 120.266 119.914 0.036 0.000 2.407 18 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 18 V C 1.499 177.705 176.094 0.186 0.000 1.055 18 V CA 1.428 63.792 62.300 0.106 0.000 1.049 18 V CB -0.588 31.176 31.823 -0.098 0.000 0.662 18 V HN 0.083 nan 8.190 nan 0.000 0.455 19 I N 0.850 121.463 120.570 0.072 0.000 2.542 19 I HA 0.230 4.400 4.170 -0.000 0.000 0.278 19 I C 0.370 176.555 176.117 0.114 0.000 1.069 19 I CA -0.276 61.107 61.300 0.139 0.000 1.100 19 I CB 1.643 39.695 38.000 0.086 0.000 1.204 19 I HN 0.210 nan 8.210 nan 0.000 0.470 20 S N 4.651 120.429 115.700 0.130 0.000 2.572 20 S HA 0.010 4.480 4.470 -0.000 0.000 0.267 20 S C 1.309 175.978 174.600 0.116 0.000 1.361 20 S CA -0.078 58.181 58.200 0.097 0.000 1.009 20 S CB 1.175 64.429 63.200 0.089 0.000 0.888 20 S HN 0.800 nan 8.310 nan 0.000 0.553 21 K N 0.671 121.121 120.400 0.083 0.000 2.097 21 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 21 K C 1.702 178.358 176.600 0.093 0.000 1.049 21 K CA 1.856 58.188 56.287 0.075 0.000 0.933 21 K CB -0.308 32.218 32.500 0.043 0.000 0.717 21 K HN 0.714 nan 8.250 nan 0.000 0.442 22 E N -0.008 120.266 120.200 0.122 0.000 2.072 22 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 22 E C 1.948 178.734 176.600 0.309 0.000 0.985 22 E CA 1.734 58.244 56.400 0.183 0.000 0.801 22 E CB -0.315 29.529 29.700 0.240 0.000 0.750 22 E HN 0.281 nan 8.360 nan 0.000 0.452 23 T N 0.228 114.961 114.554 0.297 0.000 2.746 23 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 23 T C 1.959 176.912 174.700 0.422 0.000 1.039 23 T CA 1.154 63.474 62.100 0.367 0.000 1.142 23 T CB -0.258 68.797 68.868 0.312 0.000 0.866 23 T HN -0.035 nan 8.240 nan 0.000 0.444 24 V N 1.518 121.627 119.914 0.324 0.000 2.295 24 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 24 V C 2.470 178.680 176.094 0.194 0.000 1.049 24 V CA 1.706 64.182 62.300 0.294 0.000 1.024 24 V CB -0.595 31.337 31.823 0.181 0.000 0.648 24 V HN 0.554 nan 8.190 nan 0.000 0.447 25 E N -0.593 119.660 120.200 0.087 0.000 2.085 25 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 25 E C 2.081 178.622 176.600 -0.099 0.000 0.994 25 E CA 1.656 58.016 56.400 -0.066 0.000 0.801 25 E CB -0.207 29.362 29.700 -0.218 0.000 0.743 25 E HN 0.592 nan 8.360 nan 0.000 0.453 26 F N -0.314 119.717 119.950 0.135 0.000 2.179 26 F HA -0.035 4.492 4.527 -0.000 0.000 0.292 26 F C 2.329 178.278 175.800 0.249 0.000 1.089 26 F CA 1.221 59.293 58.000 0.119 0.000 1.295 26 F CB -0.584 38.486 39.000 0.117 0.000 1.041 26 F HN 0.100 nan 8.300 nan 0.000 0.487 27 H N -1.826 117.504 119.070 0.433 0.000 2.321 27 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 27 H C 2.475 178.013 175.328 0.350 0.000 1.087 27 H CA 1.703 57.996 56.048 0.409 0.000 1.319 27 H CB -0.024 30.067 29.762 0.549 0.000 1.379 27 H HN 0.207 nan 8.280 nan 0.000 0.501 28 H N -0.545 118.633 119.070 0.181 0.000 2.329 28 H HA -0.008 4.548 4.556 -0.000 0.000 0.306 28 H C 2.254 177.521 175.328 -0.101 0.000 1.062 28 H CA 1.259 57.189 56.048 -0.197 0.000 1.364 28 H CB -0.269 29.093 29.762 -0.667 0.000 1.409 28 H HN 0.460 nan 8.280 nan 0.000 0.519 29 G N 0.592 109.391 108.800 -0.002 0.000 2.509 29 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 29 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 29 G C 1.587 176.407 174.900 -0.133 0.000 1.124 29 G CA 0.259 45.308 45.100 -0.085 0.000 0.776 29 G HN 0.274 nan 8.290 nan 0.000 0.547 30 K N -0.793 119.547 120.400 -0.100 0.000 2.354 30 K HA 0.186 4.506 4.320 -0.000 0.000 0.210 30 K C 1.999 178.429 176.600 -0.283 0.000 1.184 30 K CA 0.108 56.293 56.287 -0.170 0.000 0.880 30 K CB -0.569 31.859 32.500 -0.119 0.000 1.328 30 K HN 0.186 nan 8.250 nan 0.000 0.466 31 H N 1.366 120.308 119.070 -0.214 0.000 2.270 31 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 31 H C 2.099 177.140 175.328 -0.479 0.000 1.077 31 H CA 1.483 57.264 56.048 -0.446 0.000 1.294 31 H CB -0.171 29.318 29.762 -0.455 0.000 1.371 31 H HN -0.048 nan 8.280 nan 0.000 0.491 32 L N 1.772 122.925 121.223 -0.116 0.000 2.046 32 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 32 L C 2.472 179.279 176.870 -0.105 0.000 1.077 32 L CA 1.724 56.530 54.840 -0.058 0.000 0.747 32 L CB -0.615 41.404 42.059 -0.066 0.000 0.896 32 L HN 0.087 nan 8.230 nan 0.000 0.432 33 K N -1.475 118.804 120.400 -0.202 0.000 2.057 33 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 33 K C 1.832 178.354 176.600 -0.129 0.000 1.049 33 K CA 1.918 58.105 56.287 -0.167 0.000 0.931 33 K CB -0.201 32.191 32.500 -0.178 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 T N 0.388 114.820 114.554 -0.203 0.000 2.746 34 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 34 T C 1.476 176.104 174.700 -0.119 0.000 1.039 34 T CA 1.398 63.374 62.100 -0.206 0.000 1.142 34 T CB -0.361 68.306 68.868 -0.335 0.000 0.866 34 T HN 0.243 nan 8.240 nan 0.000 0.444 35 Y N 1.060 121.321 120.300 -0.065 0.000 2.181 35 Y HA -0.079 4.470 4.550 -0.000 0.000 0.288 35 Y C 2.549 178.414 175.900 -0.058 0.000 1.146 35 Y CA -0.119 57.948 58.100 -0.054 0.000 1.164 35 Y CB -1.164 37.264 38.460 -0.054 0.000 0.982 35 Y HN 0.025 nan 8.280 nan 0.000 0.515 36 V N 0.007 119.981 119.914 0.101 0.000 2.270 36 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 36 V C 1.982 178.098 176.094 0.037 0.000 1.043 36 V CA 2.108 64.436 62.300 0.048 0.000 1.014 36 V CB -0.585 31.257 31.823 0.031 0.000 0.645 36 V HN 0.269 nan 8.190 nan 0.000 0.447 37 D N 0.226 120.635 120.400 0.014 0.000 2.123 37 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 37 D C 2.073 178.386 176.300 0.023 0.000 0.992 37 D CA 1.272 55.278 54.000 0.011 0.000 0.833 37 D CB -0.421 40.369 40.800 -0.017 0.000 0.954 37 D HN 0.342 nan 8.370 nan 0.000 0.455 38 N N 0.280 118.996 118.700 0.027 0.000 2.084 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 38 N C 1.783 177.317 175.510 0.041 0.000 1.030 38 N CA 0.330 53.404 53.050 0.040 0.000 0.849 38 N CB -0.534 37.992 38.487 0.065 0.000 1.012 38 N HN 0.147 nan 8.380 nan 0.000 0.423 39 L N 1.532 122.773 121.223 0.029 0.000 2.012 39 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 39 L C 1.541 178.431 176.870 0.033 0.000 1.073 39 L CA 1.752 56.585 54.840 -0.011 0.000 0.748 39 L CB -0.971 41.027 42.059 -0.102 0.000 0.891 39 L HN 0.110 nan 8.230 nan 0.000 0.431 40 N N 0.018 118.759 118.700 0.068 0.000 2.149 40 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 40 N C 1.773 177.332 175.510 0.082 0.000 1.019 40 N CA 1.483 54.599 53.050 0.111 0.000 0.857 40 N CB -0.128 38.420 38.487 0.101 0.000 0.997 40 N HN 0.502 nan 8.380 nan 0.000 0.426 41 K N 0.298 120.734 120.400 0.059 0.000 2.076 41 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 41 K C 2.059 178.694 176.600 0.059 0.000 1.051 41 K CA 0.504 56.822 56.287 0.051 0.000 0.949 41 K CB -0.014 32.509 32.500 0.038 0.000 0.726 41 K HN 0.082 nan 8.250 nan 0.000 0.443 42 L N 1.252 122.512 121.223 0.062 0.000 2.156 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 42 L C 2.298 179.229 176.870 0.100 0.000 1.095 42 L CA 0.807 55.691 54.840 0.073 0.000 0.770 42 L CB -0.448 41.651 42.059 0.066 0.000 0.914 42 L HN 0.254 nan 8.230 nan 0.000 0.439 43 I N -2.349 118.289 120.570 0.113 0.000 3.111 43 I HA -0.021 4.149 4.170 -0.000 0.000 0.272 43 I C 1.035 177.233 176.117 0.135 0.000 1.268 43 I CA 0.181 61.580 61.300 0.166 0.000 1.467 43 I CB -0.227 37.891 38.000 0.196 0.000 1.087 43 I HN -0.065 nan 8.210 nan 0.000 0.467 44 I N 3.587 124.215 120.570 0.097 0.000 2.741 44 I HA 0.055 4.224 4.170 -0.000 0.000 0.288 44 I C 1.516 177.668 176.117 0.059 0.000 1.192 44 I CA 1.263 62.605 61.300 0.070 0.000 1.426 44 I CB 0.195 38.227 38.000 0.054 0.000 1.367 44 I HN 0.556 nan 8.210 nan 0.000 0.563 45 G N 3.675 112.501 108.800 0.044 0.000 2.155 45 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 45 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 45 G C 0.248 175.161 174.900 0.021 0.000 0.983 45 G CA 0.471 45.587 45.100 0.028 0.000 0.676 45 G HN 0.840 nan 8.290 nan 0.000 0.528 46 T N -3.068 111.506 114.554 0.033 0.000 2.919 46 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 46 T C 1.340 175.985 174.700 -0.093 0.000 1.020 46 T CA 0.366 62.466 62.100 -0.000 0.000 0.994 46 T CB 1.616 70.543 68.868 0.099 0.000 1.180 46 T HN 0.321 nan 8.240 nan 0.000 0.566 47 E N 0.237 120.263 120.200 -0.291 0.000 2.409 47 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 47 E C 0.453 176.780 176.600 -0.455 0.000 1.024 47 E CA 0.947 57.092 56.400 -0.425 0.000 0.861 47 E CB -0.457 28.885 29.700 -0.597 0.000 0.788 47 E HN 0.708 nan 8.360 nan 0.000 0.521 48 F N 2.077 122.051 119.950 0.041 0.000 2.695 48 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 48 F C 2.037 177.879 175.800 0.069 0.000 1.091 48 F CA -0.084 57.949 58.000 0.054 0.000 1.300 48 F CB 0.050 39.084 39.000 0.055 0.000 1.071 48 F HN 0.011 nan 8.300 nan 0.000 0.578 49 E N 0.276 120.578 120.200 0.169 0.000 2.114 49 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 49 E C 0.886 177.551 176.600 0.109 0.000 1.008 49 E CA 1.797 58.274 56.400 0.130 0.000 0.810 49 E CB -0.450 29.291 29.700 0.068 0.000 0.739 49 E HN 0.301 nan 8.360 nan 0.000 0.456 50 N N 0.638 119.388 118.700 0.084 0.000 2.254 50 N HA 0.191 4.931 4.740 -0.000 0.000 0.190 50 N C -0.014 175.544 175.510 0.080 0.000 1.107 50 N CA 0.571 53.655 53.050 0.055 0.000 0.869 50 N CB 0.625 39.129 38.487 0.028 0.000 0.983 50 N HN 0.248 nan 8.380 nan 0.000 0.487 51 A N 1.267 124.175 122.820 0.147 0.000 2.406 51 A HA 0.152 4.472 4.320 -0.000 0.000 0.243 51 A C 0.447 178.134 177.584 0.173 0.000 1.082 51 A CA -0.353 51.788 52.037 0.174 0.000 0.786 51 A CB 0.158 19.337 19.000 0.298 0.000 1.029 51 A HN 0.319 nan 8.150 nan 0.000 0.495 52 D N 0.856 121.338 120.400 0.137 0.000 2.312 52 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 52 D C 1.018 177.408 176.300 0.150 0.000 1.086 52 D CA -0.705 53.376 54.000 0.135 0.000 0.948 52 D CB 0.956 41.801 40.800 0.074 0.000 1.162 52 D HN 0.260 nan 8.370 nan 0.000 0.446 53 L N 2.039 123.363 121.223 0.168 0.000 1.997 53 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 53 L C 1.838 178.684 176.870 -0.041 0.000 1.074 53 L CA 2.045 56.905 54.840 0.033 0.000 0.763 53 L CB -1.287 40.785 42.059 0.022 0.000 0.890 53 L HN 0.465 nan 8.230 nan 0.000 0.434 54 N N -1.264 117.423 118.700 -0.023 0.000 2.104 54 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 54 N C 1.713 177.209 175.510 -0.023 0.000 1.024 54 N CA 1.911 54.935 53.050 -0.044 0.000 0.853 54 N CB -0.677 37.791 38.487 -0.031 0.000 1.008 54 N HN 0.434 nan 8.380 nan 0.000 0.424 55 T N 1.142 115.707 114.554 0.020 0.000 2.746 55 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 55 T C 1.982 176.705 174.700 0.038 0.000 1.039 55 T CA 0.832 62.969 62.100 0.060 0.000 1.142 55 T CB -0.248 68.689 68.868 0.116 0.000 0.866 55 T HN 0.208 nan 8.240 nan 0.000 0.444 56 I N 0.774 121.319 120.570 -0.043 0.000 2.179 56 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 56 I C 2.501 178.464 176.117 -0.256 0.000 1.088 56 I CA 0.937 62.056 61.300 -0.300 0.000 1.357 56 I CB -0.628 37.178 38.000 -0.325 0.000 1.051 56 I HN 0.084 nan 8.210 nan 0.000 0.409 57 V N 0.550 120.364 119.914 -0.166 0.000 2.332 57 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 57 V C 2.477 178.622 176.094 0.085 0.000 1.055 57 V CA 1.870 64.102 62.300 -0.113 0.000 1.038 57 V CB -0.697 31.020 31.823 -0.178 0.000 0.651 57 V HN 0.482 nan 8.190 nan 0.000 0.450 58 Q N -0.512 119.305 119.800 0.029 0.000 2.167 58 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 58 Q C 2.061 178.101 176.000 0.068 0.000 0.970 58 Q CA 1.183 57.019 55.803 0.055 0.000 0.855 58 Q CB 0.002 28.759 28.738 0.032 0.000 0.911 58 Q HN 0.639 nan 8.270 nan 0.000 0.438 59 K N -0.218 120.227 120.400 0.075 0.000 2.399 59 K HA 0.110 4.430 4.320 -0.000 0.000 0.196 59 K C 1.129 177.808 176.600 0.132 0.000 1.103 59 K CA 0.231 56.597 56.287 0.132 0.000 0.986 59 K CB 0.770 33.430 32.500 0.267 0.000 0.952 59 K HN 0.031 nan 8.250 nan 0.000 0.541 60 S N 0.849 116.513 115.700 -0.061 0.000 2.626 60 S HA 0.235 4.705 4.470 -0.000 0.000 0.257 60 S C 0.020 174.651 174.600 0.052 0.000 1.288 60 S CA -0.498 57.637 58.200 -0.108 0.000 0.980 60 S CB 1.442 64.323 63.200 -0.530 0.000 0.975 60 S HN 0.142 nan 8.310 nan 0.000 0.577 61 E N -1.563 118.686 120.200 0.082 0.000 2.459 61 E HA 0.540 4.889 4.350 -0.000 0.000 0.275 61 E C 0.676 177.350 176.600 0.123 0.000 0.987 61 E CA -0.479 55.953 56.400 0.054 0.000 0.828 61 E CB 1.503 31.218 29.700 0.026 0.000 1.428 61 E HN 1.001 nan 8.360 nan 0.000 0.457 62 G N 0.157 109.015 108.800 0.096 0.000 2.652 62 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.318 62 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.318 62 G C 0.900 175.896 174.900 0.161 0.000 1.295 62 G CA 0.574 45.746 45.100 0.119 0.000 0.999 62 G HN 0.776 nan 8.290 nan 0.000 0.548 63 G N -0.494 108.380 108.800 0.122 0.000 2.422 63 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 63 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 63 G C 1.909 176.858 174.900 0.080 0.000 1.146 63 G CA 1.448 46.614 45.100 0.110 0.000 0.769 63 G HN 0.716 nan 8.290 nan 0.000 0.547 64 I N -0.439 120.171 120.570 0.067 0.000 2.179 64 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 64 I C 2.404 178.488 176.117 -0.055 0.000 1.088 64 I CA 1.006 62.301 61.300 -0.008 0.000 1.357 64 I CB -0.262 37.719 38.000 -0.032 0.000 1.051 64 I HN 0.204 nan 8.210 nan 0.000 0.409 65 F N 2.378 122.260 119.950 -0.113 0.000 2.069 65 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 65 F C 2.362 178.111 175.800 -0.084 0.000 1.113 65 F CA 1.814 59.741 58.000 -0.121 0.000 1.214 65 F CB -0.462 38.488 39.000 -0.082 0.000 0.978 65 F HN 0.071 nan 8.300 nan 0.000 0.474 66 N N 1.027 119.738 118.700 0.018 0.000 2.061 66 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 66 N C 1.528 176.903 175.510 -0.225 0.000 1.030 66 N CA 1.744 54.763 53.050 -0.051 0.000 0.856 66 N CB -0.870 37.702 38.487 0.141 0.000 1.023 66 N HN 0.429 nan 8.380 nan 0.000 0.424 67 N N 0.638 119.256 118.700 -0.137 0.000 2.216 67 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 67 N C 1.624 176.980 175.510 -0.256 0.000 1.017 67 N CA 0.964 53.938 53.050 -0.128 0.000 0.861 67 N CB -0.171 38.325 38.487 0.014 0.000 0.986 67 N HN 0.231 nan 8.380 nan 0.000 0.428 68 A N 0.838 123.464 122.820 -0.322 0.000 1.898 68 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 68 A C 2.358 179.674 177.584 -0.446 0.000 1.181 68 A CA 1.744 53.557 52.037 -0.373 0.000 0.620 68 A CB -1.066 17.704 19.000 -0.384 0.000 0.819 68 A HN 0.335 nan 8.150 nan 0.000 0.442 69 G N -1.273 107.136 108.800 -0.653 0.000 2.422 69 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.218 69 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.218 69 G C 1.574 176.171 174.900 -0.505 0.000 1.146 69 G CA 0.889 45.582 45.100 -0.679 0.000 0.769 69 G HN 0.430 nan 8.290 nan 0.000 0.547 70 Q N 0.156 119.657 119.800 -0.498 0.000 2.172 70 Q HA -0.043 4.296 4.340 -0.000 0.000 0.200 70 Q C 2.790 178.684 176.000 -0.177 0.000 0.964 70 Q CA 1.356 56.878 55.803 -0.468 0.000 0.855 70 Q CB -0.600 27.451 28.738 -1.145 0.000 0.918 70 Q HN 0.424 nan 8.270 nan 0.000 0.444 71 T N 1.917 116.355 114.554 -0.193 0.000 2.701 71 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 71 T C 1.851 176.526 174.700 -0.041 0.000 1.040 71 T CA 1.020 63.100 62.100 -0.033 0.000 1.147 71 T CB -0.315 68.504 68.868 -0.082 0.000 0.865 71 T HN 0.127 nan 8.240 nan 0.000 0.426 72 L N 2.145 123.269 121.223 -0.164 0.000 2.017 72 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 72 L C 1.980 178.737 176.870 -0.188 0.000 1.073 72 L CA 1.721 56.462 54.840 -0.165 0.000 0.745 72 L CB -1.107 40.809 42.059 -0.239 0.000 0.894 72 L HN 0.094 nan 8.230 nan 0.000 0.432 73 N N -0.416 118.066 118.700 -0.363 0.000 2.061 73 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 73 N C 1.878 177.112 175.510 -0.460 0.000 1.030 73 N CA 2.017 54.694 53.050 -0.622 0.000 0.856 73 N CB -0.441 37.206 38.487 -1.400 0.000 1.023 73 N HN 0.602 nan 8.380 nan 0.000 0.424 74 H N -0.034 118.975 119.070 -0.102 0.000 2.428 74 H HA 0.103 4.659 4.556 -0.000 0.000 0.296 74 H C 1.607 177.109 175.328 0.290 0.000 1.062 74 H CA 0.861 57.007 56.048 0.162 0.000 1.350 74 H CB 0.097 30.028 29.762 0.281 0.000 1.403 74 H HN 0.189 nan 8.280 nan 0.000 0.533 75 N N 0.264 119.143 118.700 0.297 0.000 2.120 75 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 75 N C 1.735 177.377 175.510 0.220 0.000 1.024 75 N CA 0.873 54.084 53.050 0.269 0.000 0.852 75 N CB -0.236 38.341 38.487 0.150 0.000 1.003 75 N HN 0.304 nan 8.380 nan 0.000 0.424 76 L N -0.755 120.567 121.223 0.166 0.000 2.093 76 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 76 L C 2.203 179.153 176.870 0.133 0.000 1.085 76 L CA 0.885 55.824 54.840 0.164 0.000 0.755 76 L CB -0.539 41.675 42.059 0.258 0.000 0.904 76 L HN 0.139 nan 8.230 nan 0.000 0.435 77 Y N 0.511 120.806 120.300 -0.007 0.000 2.070 77 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 77 Y C 2.290 178.045 175.900 -0.242 0.000 1.148 77 Y CA 1.684 59.687 58.100 -0.161 0.000 1.125 77 Y CB -0.567 37.853 38.460 -0.067 0.000 0.975 77 Y HN -0.034 nan 8.280 nan 0.000 0.492 78 F N -0.192 119.893 119.950 0.225 0.000 2.293 78 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 78 F C 2.514 178.401 175.800 0.144 0.000 1.086 78 F CA 1.491 59.621 58.000 0.216 0.000 1.375 78 F CB -0.520 38.667 39.000 0.313 0.000 1.045 78 F HN 0.186 nan 8.300 nan 0.000 0.516 79 T N -2.251 112.423 114.554 0.199 0.000 3.088 79 T HA -0.134 4.216 4.350 -0.000 0.000 0.259 79 T C 1.558 176.263 174.700 0.010 0.000 1.122 79 T CA 0.586 62.761 62.100 0.125 0.000 1.095 79 T CB -0.379 68.546 68.868 0.095 0.000 0.930 79 T HN 0.510 nan 8.240 nan 0.000 0.508 80 Q N -0.140 119.526 119.800 -0.223 0.000 2.403 80 Q HA 0.183 4.523 4.340 -0.000 0.000 0.203 80 Q C -0.586 175.181 176.000 -0.389 0.000 0.932 80 Q CA -0.078 55.511 55.803 -0.356 0.000 0.945 80 Q CB -0.191 28.244 28.738 -0.506 0.000 1.045 80 Q HN 0.473 nan 8.270 nan 0.000 0.511 81 F N 1.219 121.151 119.950 -0.030 0.000 2.458 81 F HA 0.630 5.157 4.527 -0.000 0.000 0.330 81 F C 0.327 176.077 175.800 -0.083 0.000 1.082 81 F CA -0.989 56.938 58.000 -0.122 0.000 0.995 81 F CB 1.399 40.261 39.000 -0.230 0.000 1.170 81 F HN -0.124 nan 8.300 nan 0.000 0.478 82 R N 1.789 122.329 120.500 0.067 0.000 2.536 82 R HA 0.337 4.677 4.340 -0.000 0.000 0.269 82 R C -3.096 173.175 176.300 -0.048 0.000 1.113 82 R CA -2.045 54.059 56.100 0.007 0.000 0.948 82 R CB 2.137 32.483 30.300 0.077 0.000 1.237 82 R HN 0.274 nan 8.270 nan 0.000 0.441 83 P HA 0.142 nan 4.420 nan 0.000 0.275 83 P C 0.489 177.786 177.300 -0.005 0.000 1.228 83 P CA 0.344 63.406 63.100 -0.063 0.000 0.786 83 P CB 0.751 32.411 31.700 -0.066 0.000 0.927 84 G N 1.001 109.805 108.800 0.006 0.000 2.143 84 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 84 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 84 G C 0.439 175.369 174.900 0.050 0.000 0.991 84 G CA 0.216 45.333 45.100 0.029 0.000 0.689 84 G HN 0.537 nan 8.290 nan 0.000 0.522 85 K N -0.481 119.955 120.400 0.060 0.000 3.430 85 K HA 0.801 5.121 4.320 -0.000 0.000 0.275 85 K C 1.491 178.175 176.600 0.140 0.000 0.982 85 K CA 0.506 56.851 56.287 0.097 0.000 1.580 85 K CB -0.492 32.062 32.500 0.090 0.000 3.291 85 K HN 1.454 nan 8.250 nan 0.000 0.986 86 G N -0.187 108.728 108.800 0.191 0.000 2.512 86 G HA2 0.117 4.077 3.960 -0.000 0.000 0.240 86 G HA3 0.117 4.077 3.960 -0.000 0.000 0.240 86 G C 0.392 175.541 174.900 0.416 0.000 1.246 86 G CA 0.163 45.444 45.100 0.301 0.000 0.919 86 G HN 1.153 nan 8.290 nan 0.000 0.577 87 G N -1.236 107.784 108.800 0.367 0.000 2.642 87 G HA2 0.417 4.376 3.960 -0.000 0.000 0.231 87 G HA3 0.417 4.376 3.960 -0.000 0.000 0.231 87 G C 0.462 175.439 174.900 0.128 0.000 1.338 87 G CA 1.448 46.689 45.100 0.235 0.000 0.883 87 G HN 2.734 nan 8.290 nan 0.000 0.570 88 A N 0.789 123.428 122.820 -0.302 0.000 2.311 88 A HA 0.941 5.261 4.320 -0.000 0.000 0.334 88 A C -1.920 174.895 177.584 -1.282 0.000 1.139 88 A CA -0.637 50.722 52.037 -1.131 0.000 0.830 88 A CB 1.386 19.891 19.000 -0.825 0.000 1.234 88 A HN 0.905 nan 8.150 nan 0.000 0.483 89 P HA 0.458 nan 4.420 nan 0.000 0.277 89 P C -0.854 176.076 177.300 -0.616 0.000 1.240 89 P CA -0.190 62.161 63.100 -1.249 0.000 0.798 89 P CB 1.192 31.986 31.700 -1.510 0.000 0.979 90 K N 0.478 120.686 120.400 -0.319 0.000 2.372 90 K HA 0.720 5.040 4.320 -0.000 0.000 0.251 90 K C 0.096 176.638 176.600 -0.097 0.000 1.055 90 K CA 0.295 56.471 56.287 -0.185 0.000 0.879 90 K CB 1.052 33.481 32.500 -0.119 0.000 1.384 90 K HN 0.787 nan 8.250 nan 0.000 0.465 91 G N 1.484 110.252 108.800 -0.054 0.000 2.642 91 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.231 91 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.231 91 G C 0.109 175.019 174.900 0.018 0.000 1.338 91 G CA 0.149 45.246 45.100 -0.005 0.000 0.883 91 G HN 0.499 nan 8.290 nan 0.000 0.570 92 K N -0.636 119.808 120.400 0.073 0.000 2.152 92 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 92 K C 2.600 179.343 176.600 0.239 0.000 1.048 92 K CA 1.871 58.240 56.287 0.138 0.000 0.933 92 K CB -0.434 32.139 32.500 0.122 0.000 0.721 92 K HN 0.450 nan 8.250 nan 0.000 0.447 93 L N 0.489 121.831 121.223 0.197 0.000 2.049 93 L HA 0.041 4.381 4.340 -0.000 0.000 0.203 93 L C 2.187 178.951 176.870 -0.176 0.000 1.074 93 L CA 2.037 56.847 54.840 -0.051 0.000 0.749 93 L CB -1.098 40.912 42.059 -0.081 0.000 0.907 93 L HN 0.186 nan 8.230 nan 0.000 0.439 94 G N -1.251 107.433 108.800 -0.194 0.000 2.462 94 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 94 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 94 G C 1.497 176.290 174.900 -0.179 0.000 1.121 94 G CA 0.972 45.895 45.100 -0.295 0.000 0.758 94 G HN 0.532 nan 8.290 nan 0.000 0.559 95 E N -0.015 120.133 120.200 -0.087 0.000 2.042 95 E HA 0.135 4.485 4.350 -0.000 0.000 0.189 95 E C 2.892 179.484 176.600 -0.014 0.000 0.974 95 E CA 0.593 56.971 56.400 -0.036 0.000 0.806 95 E CB -0.137 29.564 29.700 0.001 0.000 0.769 95 E HN 0.302 nan 8.360 nan 0.000 0.451 96 A N 1.031 123.857 122.820 0.010 0.000 1.940 96 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 96 A C 2.085 179.677 177.584 0.012 0.000 1.176 96 A CA 1.242 53.297 52.037 0.029 0.000 0.631 96 A CB -0.648 18.388 19.000 0.061 0.000 0.814 96 A HN 0.276 nan 8.150 nan 0.000 0.446 97 I N -0.438 120.099 120.570 -0.054 0.000 2.090 97 I HA -0.239 3.931 4.170 -0.000 0.000 0.236 97 I C 2.093 178.283 176.117 0.122 0.000 1.064 97 I CA 1.607 62.913 61.300 0.011 0.000 1.324 97 I CB -0.547 37.289 38.000 -0.273 0.000 1.044 97 I HN 0.218 nan 8.210 nan 0.000 0.399 98 D N 1.079 121.496 120.400 0.029 0.000 2.170 98 D HA -0.209 4.430 4.640 -0.000 0.000 0.193 98 D C 2.114 178.454 176.300 0.068 0.000 1.004 98 D CA 1.382 55.413 54.000 0.052 0.000 0.860 98 D CB -0.150 40.651 40.800 0.001 0.000 0.931 98 D HN 0.338 nan 8.370 nan 0.000 0.448 99 K N 0.128 120.555 120.400 0.045 0.000 1.963 99 K HA -0.118 4.202 4.320 -0.000 0.000 0.216 99 K C 1.899 178.505 176.600 0.011 0.000 1.045 99 K CA 1.076 57.379 56.287 0.026 0.000 0.954 99 K CB -0.333 32.176 32.500 0.015 0.000 0.732 99 K HN 0.316 nan 8.250 nan 0.000 0.442 100 Q N -0.460 119.324 119.800 -0.025 0.000 2.387 100 Q HA 0.040 4.379 4.340 -0.000 0.000 0.211 100 Q C 0.519 176.307 176.000 -0.353 0.000 0.952 100 Q CA 0.666 56.365 55.803 -0.172 0.000 0.957 100 Q CB 0.071 28.664 28.738 -0.241 0.000 1.002 100 Q HN 0.289 nan 8.270 nan 0.000 0.502 101 F N -1.275 118.698 119.950 0.039 0.000 2.883 101 F HA 0.345 4.872 4.527 -0.000 0.000 0.351 101 F C 1.467 177.299 175.800 0.054 0.000 0.970 101 F CA 0.125 58.169 58.000 0.074 0.000 1.130 101 F CB 1.646 40.723 39.000 0.128 0.000 1.015 101 F HN 0.255 nan 8.300 nan 0.000 0.585 102 G N 0.629 109.541 108.800 0.187 0.000 2.611 102 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.208 102 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.208 102 G C 0.172 175.131 174.900 0.098 0.000 1.201 102 G CA 0.111 45.279 45.100 0.113 0.000 0.739 102 G HN 0.830 nan 8.290 nan 0.000 0.528 103 S N -1.416 114.361 115.700 0.127 0.000 2.636 103 S HA 0.595 5.065 4.470 -0.000 0.000 0.266 103 S C 0.228 174.902 174.600 0.123 0.000 1.147 103 S CA 0.375 58.631 58.200 0.094 0.000 0.815 103 S CB 0.925 64.157 63.200 0.052 0.000 1.119 103 S HN 1.364 nan 8.310 nan 0.000 0.470 104 F N 1.709 121.612 119.950 -0.079 0.000 2.146 104 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 104 F C 2.228 177.963 175.800 -0.109 0.000 1.096 104 F CA 1.914 59.840 58.000 -0.123 0.000 1.275 104 F CB -0.456 38.416 39.000 -0.214 0.000 1.008 104 F HN 0.698 nan 8.300 nan 0.000 0.480 105 E N 0.739 120.795 120.200 -0.241 0.000 2.110 105 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 105 E C 2.121 178.547 176.600 -0.289 0.000 0.988 105 E CA 1.160 57.342 56.400 -0.363 0.000 0.804 105 E CB -0.308 29.285 29.700 -0.177 0.000 0.745 105 E HN 0.521 nan 8.360 nan 0.000 0.458 106 K N -0.079 120.245 120.400 -0.126 0.000 2.155 106 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 106 K C 2.080 178.641 176.600 -0.065 0.000 1.052 106 K CA 0.630 56.887 56.287 -0.049 0.000 0.948 106 K CB -0.206 32.331 32.500 0.062 0.000 0.728 106 K HN 0.093 nan 8.250 nan 0.000 0.448 107 F N 2.686 122.460 119.950 -0.293 0.000 2.163 107 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 107 F C 1.920 177.454 175.800 -0.443 0.000 1.094 107 F CA 1.252 58.932 58.000 -0.533 0.000 1.290 107 F CB -0.016 38.557 39.000 -0.711 0.000 1.017 107 F HN -0.220 nan 8.300 nan 0.000 0.483 108 K N 0.574 120.448 120.400 -0.877 0.000 2.009 108 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 108 K C 2.076 178.384 176.600 -0.487 0.000 1.049 108 K CA 2.301 57.952 56.287 -1.062 0.000 0.929 108 K CB -0.381 31.317 32.500 -1.336 0.000 0.714 108 K HN 0.581 nan 8.250 nan 0.000 0.440 109 E N 0.814 120.807 120.200 -0.345 0.000 2.118 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 109 E C 1.750 178.289 176.600 -0.102 0.000 0.992 109 E CA 1.292 57.594 56.400 -0.163 0.000 0.804 109 E CB -0.197 29.431 29.700 -0.121 0.000 0.741 109 E HN 0.313 nan 8.360 nan 0.000 0.458 110 E N 0.029 120.152 120.200 -0.128 0.000 2.072 110 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 110 E C 1.817 178.394 176.600 -0.038 0.000 0.985 110 E CA 0.950 57.326 56.400 -0.039 0.000 0.801 110 E CB -0.207 29.522 29.700 0.049 0.000 0.750 110 E HN 0.316 nan 8.360 nan 0.000 0.452 111 F N 1.915 121.649 119.950 -0.360 0.000 2.113 111 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 111 F C 2.124 177.897 175.800 -0.046 0.000 1.103 111 F CA 0.996 58.836 58.000 -0.267 0.000 1.248 111 F CB 0.088 38.812 39.000 -0.459 0.000 0.999 111 F HN -0.039 nan 8.300 nan 0.000 0.475 112 N N -0.221 118.571 118.700 0.155 0.000 2.104 112 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 112 N C 1.772 177.281 175.510 -0.001 0.000 1.024 112 N CA 2.018 55.147 53.050 0.131 0.000 0.853 112 N CB -0.951 37.625 38.487 0.148 0.000 1.008 112 N HN 0.227 nan 8.380 nan 0.000 0.424 113 T N 0.859 115.401 114.554 -0.020 0.000 2.746 113 T HA -0.040 4.309 4.350 -0.000 0.000 0.267 113 T C 1.930 176.600 174.700 -0.050 0.000 1.039 113 T CA 1.294 63.377 62.100 -0.028 0.000 1.142 113 T CB -0.334 68.526 68.868 -0.014 0.000 0.866 113 T HN 0.344 nan 8.240 nan 0.000 0.444 114 A N 1.369 124.136 122.820 -0.090 0.000 1.883 114 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 114 A C 2.621 180.121 177.584 -0.140 0.000 1.186 114 A CA 1.948 53.914 52.037 -0.119 0.000 0.624 114 A CB -1.355 17.525 19.000 -0.199 0.000 0.822 114 A HN 0.514 nan 8.150 nan 0.000 0.444 115 G N -1.852 106.830 108.800 -0.197 0.000 2.408 115 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 115 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 115 G C 1.654 176.497 174.900 -0.094 0.000 1.150 115 G CA 1.701 46.709 45.100 -0.154 0.000 0.776 115 G HN 0.499 nan 8.290 nan 0.000 0.542 116 T N 0.710 115.220 114.554 -0.074 0.000 2.904 116 T HA -0.105 4.244 4.350 -0.000 0.000 0.267 116 T C 2.508 177.197 174.700 -0.020 0.000 1.059 116 T CA 2.292 64.358 62.100 -0.056 0.000 1.137 116 T CB -0.424 68.417 68.868 -0.046 0.000 0.879 116 T HN 0.426 nan 8.240 nan 0.000 0.467 117 T N -0.205 114.342 114.554 -0.012 0.000 3.107 117 T HA 0.276 4.625 4.350 -0.000 0.000 0.249 117 T C 0.561 175.290 174.700 0.049 0.000 1.096 117 T CA -0.402 61.711 62.100 0.021 0.000 1.012 117 T CB -0.266 68.608 68.868 0.010 0.000 0.977 117 T HN 0.207 nan 8.240 nan 0.000 0.527 118 L N 2.590 123.826 121.223 0.020 0.000 2.433 118 L HA 0.437 4.776 4.340 -0.000 0.000 0.275 118 L C -0.568 176.342 176.870 0.067 0.000 1.128 118 L CA -1.736 53.124 54.840 0.032 0.000 0.875 118 L CB -0.816 41.233 42.059 -0.017 0.000 1.171 118 L HN 0.261 nan 8.230 nan 0.000 0.463 119 F N 6.155 126.071 119.950 -0.057 0.000 2.438 119 F HA 0.585 5.111 4.527 -0.000 0.000 0.356 119 F C 0.977 176.718 175.800 -0.099 0.000 1.099 119 F CA 0.961 58.921 58.000 -0.067 0.000 1.185 119 F CB 0.460 39.429 39.000 -0.051 0.000 1.115 119 F HN 0.884 nan 8.300 nan 0.000 0.526 120 G N 3.358 111.733 108.800 -0.708 0.000 2.484 120 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.225 120 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.225 120 G C -0.870 173.731 174.900 -0.497 0.000 1.250 120 G CA -0.416 44.314 45.100 -0.616 0.000 0.926 120 G HN 0.828 nan 8.290 nan 0.000 0.581 121 S N 0.336 115.672 115.700 -0.606 0.000 2.578 121 S HA 0.870 5.340 4.470 -0.000 0.000 0.283 121 S C 0.658 174.898 174.600 -0.599 0.000 1.195 121 S CA 0.779 58.417 58.200 -0.936 0.000 1.050 121 S CB 1.291 63.369 63.200 -1.870 0.000 1.012 121 S HN 2.300 nan 8.310 nan 0.000 0.511 122 G N 0.396 108.934 108.800 -0.436 0.000 2.323 122 G HA2 0.432 4.391 3.960 -0.000 0.000 0.291 122 G HA3 0.432 4.391 3.960 -0.000 0.000 0.291 122 G C -2.643 172.278 174.900 0.035 0.000 1.278 122 G CA -0.895 44.239 45.100 0.057 0.000 0.860 122 G HN 0.549 nan 8.290 nan 0.000 0.504 123 W N -1.095 120.274 121.300 0.115 0.000 3.032 123 W HA 0.639 5.299 4.660 -0.000 0.000 0.335 123 W C -0.535 175.950 176.519 -0.057 0.000 1.154 123 W CA -0.785 56.562 57.345 0.003 0.000 1.204 123 W CB 2.283 31.776 29.460 0.055 0.000 1.416 123 W HN 0.495 nan 8.180 nan 0.000 0.521 124 V N 3.075 122.979 119.914 -0.017 0.000 2.384 124 V HA 0.607 4.727 4.120 -0.000 0.000 0.287 124 V C -1.724 174.269 176.094 -0.168 0.000 1.020 124 V CA -0.704 61.485 62.300 -0.185 0.000 0.850 124 V CB 0.390 31.870 31.823 -0.572 0.000 0.987 124 V HN 0.625 nan 8.190 nan 0.000 0.436 125 W N 5.481 126.883 121.300 0.170 0.000 2.736 125 W HA 0.636 5.296 4.660 -0.000 0.000 0.335 125 W C -0.612 176.170 176.519 0.438 0.000 1.059 125 W CA -0.819 56.714 57.345 0.313 0.000 1.226 125 W CB 2.144 31.713 29.460 0.183 0.000 1.416 125 W HN 0.521 nan 8.180 nan 0.000 0.505 126 L N 3.927 125.588 121.223 0.729 0.000 2.255 126 L HA 0.801 5.141 4.340 -0.000 0.000 0.289 126 L C -0.284 176.822 176.870 0.395 0.000 1.046 126 L CA -0.292 54.854 54.840 0.510 0.000 0.816 126 L CB -0.003 42.202 42.059 0.243 0.000 1.197 126 L HN 0.412 nan 8.230 nan 0.000 0.427 127 A N 3.584 126.593 122.820 0.316 0.000 2.354 127 A HA 0.867 5.187 4.320 -0.000 0.000 0.321 127 A C -0.678 177.006 177.584 0.166 0.000 1.125 127 A CA -0.205 51.951 52.037 0.199 0.000 0.799 127 A CB 1.573 20.662 19.000 0.147 0.000 1.293 127 A HN 0.816 nan 8.150 nan 0.000 0.452 128 S N 0.622 116.410 115.700 0.146 0.000 2.526 128 S HA 0.625 5.095 4.470 -0.000 0.000 0.293 128 S C -0.676 174.008 174.600 0.140 0.000 1.092 128 S CA -0.346 57.965 58.200 0.185 0.000 0.980 128 S CB 1.309 64.706 63.200 0.328 0.000 1.048 128 S HN 0.894 nan 8.310 nan 0.000 0.483 129 D N 2.846 123.321 120.400 0.126 0.000 2.507 129 D HA 0.525 5.165 4.640 -0.000 0.000 0.280 129 D C 1.550 177.888 176.300 0.063 0.000 1.219 129 D CA -0.114 53.933 54.000 0.079 0.000 1.085 129 D CB -0.015 40.824 40.800 0.064 0.000 1.134 129 D HN 0.589 nan 8.370 nan 0.000 0.583 130 A N -0.440 122.402 122.820 0.036 0.000 1.940 130 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 130 A C 1.638 179.227 177.584 0.008 0.000 1.176 130 A CA 1.386 53.432 52.037 0.016 0.000 0.631 130 A CB -0.870 18.137 19.000 0.010 0.000 0.814 130 A HN 0.643 nan 8.150 nan 0.000 0.446 131 N N -0.988 117.724 118.700 0.021 0.000 2.398 131 N HA 0.152 4.892 4.740 -0.000 0.000 0.188 131 N C 1.019 176.545 175.510 0.027 0.000 1.122 131 N CA 0.817 53.875 53.050 0.013 0.000 0.866 131 N CB 0.408 38.907 38.487 0.019 0.000 0.970 131 N HN 0.662 nan 8.380 nan 0.000 0.462 132 G N 1.835 110.676 108.800 0.069 0.000 2.141 132 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.231 132 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.231 132 G C 0.022 175.083 174.900 0.269 0.000 0.984 132 G CA -0.101 45.105 45.100 0.177 0.000 0.660 132 G HN 0.405 nan 8.290 nan 0.000 0.525 133 K N 0.521 121.013 120.400 0.154 0.000 2.350 133 K HA 0.545 4.865 4.320 -0.000 0.000 0.279 133 K C 0.587 177.266 176.600 0.131 0.000 1.027 133 K CA -0.428 55.927 56.287 0.113 0.000 0.969 133 K CB 0.176 32.716 32.500 0.067 0.000 0.954 133 K HN 0.229 nan 8.250 nan 0.000 0.474 134 L N 3.569 124.855 121.223 0.105 0.000 2.307 134 L HA 0.344 4.684 4.340 -0.000 0.000 0.282 134 L C -0.205 176.778 176.870 0.188 0.000 1.051 134 L CA -0.481 54.449 54.840 0.150 0.000 0.804 134 L CB 1.648 43.819 42.059 0.186 0.000 1.197 134 L HN 0.835 nan 8.230 nan 0.000 0.431 135 S N 2.725 118.581 115.700 0.261 0.000 2.541 135 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 135 S C -0.890 173.943 174.600 0.389 0.000 1.133 135 S CA -0.847 57.525 58.200 0.286 0.000 0.876 135 S CB 1.755 65.067 63.200 0.187 0.000 1.105 135 S HN 0.434 nan 8.310 nan 0.000 0.470 136 I N 2.425 123.244 120.570 0.416 0.000 2.307 136 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 136 I C -0.350 175.941 176.117 0.290 0.000 1.021 136 I CA -0.343 61.217 61.300 0.434 0.000 1.224 136 I CB 1.044 39.305 38.000 0.435 0.000 1.376 136 I HN 0.606 nan 8.210 nan 0.000 0.470 137 E N 7.313 127.696 120.200 0.306 0.000 2.151 137 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 137 E C -0.752 175.988 176.600 0.232 0.000 0.936 137 E CA -0.715 55.834 56.400 0.247 0.000 0.777 137 E CB 1.822 31.675 29.700 0.255 0.000 1.108 137 E HN 0.374 nan 8.360 nan 0.000 0.401 138 K N 2.899 123.397 120.400 0.163 0.000 2.264 138 K HA 0.234 4.553 4.320 -0.000 0.000 0.277 138 K C -0.183 176.526 176.600 0.182 0.000 1.067 138 K CA -0.448 55.921 56.287 0.136 0.000 0.900 138 K CB 1.190 33.737 32.500 0.078 0.000 1.124 138 K HN 0.309 nan 8.250 nan 0.000 0.469 139 E N 4.232 124.590 120.200 0.264 0.000 2.113 139 E HA 0.270 4.620 4.350 -0.000 0.000 0.273 139 E C -2.497 174.273 176.600 0.283 0.000 0.924 139 E CA -2.294 54.280 56.400 0.291 0.000 0.764 139 E CB 1.533 31.471 29.700 0.397 0.000 1.104 139 E HN 0.297 nan 8.360 nan 0.000 0.406 140 P HA 0.119 nan 4.420 nan 0.000 0.278 140 P C 0.317 177.761 177.300 0.241 0.000 1.238 140 P CA -0.220 62.973 63.100 0.155 0.000 0.794 140 P CB 0.742 32.500 31.700 0.096 0.000 0.955 141 N N 1.426 120.240 118.700 0.190 0.000 2.057 141 N HA -0.311 4.429 4.740 -0.000 0.000 0.158 141 N C 0.961 176.927 175.510 0.760 0.000 0.489 141 N CA 2.479 55.761 53.050 0.387 0.000 1.377 141 N CB -1.943 36.709 38.487 0.276 0.000 1.348 141 N HN 0.542 nan 8.380 nan 0.000 0.413 142 A N 1.336 124.464 122.820 0.513 0.000 2.387 142 A HA 0.503 4.822 4.320 -0.000 0.000 0.234 142 A C 1.111 178.776 177.584 0.135 0.000 1.253 142 A CA 0.751 52.956 52.037 0.280 0.000 0.894 142 A CB -0.534 18.500 19.000 0.056 0.000 0.963 142 A HN 0.717 nan 8.150 nan 0.000 0.508 143 G N 0.122 109.108 108.800 0.310 0.000 2.484 143 G HA2 0.327 4.286 3.960 -0.000 0.000 0.235 143 G HA3 0.327 4.286 3.960 -0.000 0.000 0.235 143 G C -0.351 174.597 174.900 0.080 0.000 1.282 143 G CA 0.033 45.292 45.100 0.265 0.000 0.857 143 G HN 0.494 nan 8.290 nan 0.000 0.571 144 N N 0.730 119.415 118.700 -0.025 0.000 2.308 144 N HA 0.428 5.168 4.740 -0.000 0.000 0.283 144 N C -1.994 173.359 175.510 -0.261 0.000 1.105 144 N CA -1.527 51.329 53.050 -0.323 0.000 0.840 144 N CB 2.498 40.718 38.487 -0.444 0.000 1.633 144 N HN 0.059 nan 8.380 nan 0.000 0.476 145 P HA -0.118 nan 4.420 nan 0.000 0.219 145 P C 1.143 178.346 177.300 -0.162 0.000 1.146 145 P CA 0.591 63.566 63.100 -0.208 0.000 0.808 145 P CB 0.310 31.877 31.700 -0.222 0.000 0.779 146 V N 0.006 119.783 119.914 -0.230 0.000 2.469 146 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 146 V C 2.635 178.688 176.094 -0.069 0.000 1.064 146 V CA 1.895 64.106 62.300 -0.149 0.000 1.066 146 V CB -0.940 30.773 31.823 -0.183 0.000 0.667 146 V HN 0.057 nan 8.190 nan 0.000 0.461 147 R N 0.550 121.028 120.500 -0.037 0.000 2.152 147 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 147 R C 2.063 178.366 176.300 0.006 0.000 1.117 147 R CA 1.505 57.621 56.100 0.027 0.000 0.981 147 R CB -0.244 30.120 30.300 0.107 0.000 0.870 147 R HN 0.366 nan 8.270 nan 0.000 0.451 148 K N -1.253 119.143 120.400 -0.007 0.000 2.387 148 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 148 K C 0.147 176.746 176.600 -0.002 0.000 1.022 148 K CA 0.586 56.873 56.287 -0.000 0.000 1.128 148 K CB 0.572 33.077 32.500 0.009 0.000 0.853 148 K HN 0.427 nan 8.250 nan 0.000 0.523 149 G N 1.238 110.031 108.800 -0.012 0.000 2.159 149 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 149 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 149 G C 0.056 174.950 174.900 -0.010 0.000 0.977 149 G CA 0.166 45.261 45.100 -0.009 0.000 0.652 149 G HN 0.183 nan 8.290 nan 0.000 0.531 150 L N -0.418 120.793 121.223 -0.020 0.000 2.448 150 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 150 L C 0.502 177.348 176.870 -0.040 0.000 1.104 150 L CA -1.157 53.676 54.840 -0.011 0.000 0.800 150 L CB 0.882 42.945 42.059 0.005 0.000 1.241 150 L HN 0.110 nan 8.230 nan 0.000 0.472 151 N N 1.723 120.418 118.700 -0.009 0.000 2.469 151 N HA 0.298 5.038 4.740 -0.000 0.000 0.253 151 N C -2.618 172.872 175.510 -0.033 0.000 0.970 151 N CA -1.987 51.052 53.050 -0.019 0.000 0.940 151 N CB 1.171 39.684 38.487 0.044 0.000 1.128 151 N HN 0.145 nan 8.380 nan 0.000 0.503 152 P HA 0.079 nan 4.420 nan 0.000 0.271 152 P C 0.124 177.448 177.300 0.039 0.000 1.226 152 P CA 0.018 62.972 63.100 -0.243 0.000 0.765 152 P CB 1.210 32.403 31.700 -0.845 0.000 0.835 153 L N 2.766 124.132 121.223 0.238 0.000 2.433 153 L HA 0.317 4.657 4.340 -0.000 0.000 0.200 153 L C 0.815 177.833 176.870 0.247 0.000 1.059 153 L CA 0.362 55.330 54.840 0.212 0.000 0.835 153 L CB 0.003 42.143 42.059 0.135 0.000 1.076 153 L HN 0.249 nan 8.230 nan 0.000 0.481 154 L N 0.314 121.731 121.223 0.324 0.000 2.476 154 L HA 0.771 5.110 4.340 -0.000 0.000 0.269 154 L C -0.794 176.020 176.870 -0.093 0.000 0.965 154 L CA -0.169 54.697 54.840 0.044 0.000 0.845 154 L CB 1.834 43.773 42.059 -0.199 0.000 1.259 154 L HN -0.054 nan 8.230 nan 0.000 0.403 155 G N 3.732 112.175 108.800 -0.596 0.000 2.590 155 G HA2 0.620 4.579 3.960 -0.000 0.000 0.310 155 G HA3 0.620 4.579 3.960 -0.000 0.000 0.310 155 G C -1.684 173.165 174.900 -0.085 0.000 1.347 155 G CA -0.299 44.042 45.100 -1.266 0.000 0.963 155 G HN 0.263 nan 8.290 nan 0.000 0.494 156 F N 1.267 121.131 119.950 -0.144 0.000 2.427 156 F HA 0.373 4.900 4.527 -0.000 0.000 0.346 156 F C 0.055 175.694 175.800 -0.269 0.000 1.120 156 F CA -1.917 56.075 58.000 -0.013 0.000 1.033 156 F CB 2.214 41.170 39.000 -0.072 0.000 1.126 156 F HN 0.313 nan 8.300 nan 0.000 0.462 157 D N 2.679 122.841 120.400 -0.397 0.000 2.317 157 D HA 0.264 4.904 4.640 -0.000 0.000 0.252 157 D C 0.513 176.516 176.300 -0.495 0.000 1.174 157 D CA 0.052 53.298 54.000 -1.256 0.000 0.866 157 D CB 1.293 41.150 40.800 -1.573 0.000 1.127 157 D HN 0.322 nan 8.370 nan 0.000 0.467 158 V N 1.422 121.084 119.914 -0.421 0.000 3.214 158 V HA 0.382 4.502 4.120 -0.000 0.000 0.330 158 V C 0.245 176.268 176.094 -0.117 0.000 1.403 158 V CA -0.966 61.264 62.300 -0.116 0.000 1.143 158 V CB -1.083 30.676 31.823 -0.106 0.000 1.098 158 V HN 0.274 nan 8.190 nan 0.000 0.463 159 W N 1.600 122.547 121.300 -0.588 0.000 2.181 159 W HA 0.344 5.004 4.660 -0.000 0.000 0.335 159 W C 1.567 177.632 176.519 -0.757 0.000 1.310 159 W CA 0.103 57.041 57.345 -0.678 0.000 1.226 159 W CB 0.533 29.360 29.460 -1.055 0.000 1.155 159 W HN 0.232 nan 8.180 nan 0.000 0.565 160 E N 0.566 120.469 120.200 -0.494 0.000 2.209 160 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 160 E C 1.951 178.093 176.600 -0.763 0.000 0.993 160 E CA 1.609 57.547 56.400 -0.769 0.000 0.819 160 E CB -0.225 29.184 29.700 -0.485 0.000 0.745 160 E HN 0.647 nan 8.360 nan 0.000 0.477 161 H N -1.039 117.773 119.070 -0.430 0.000 2.518 161 H HA 0.119 4.675 4.556 -0.000 0.000 0.289 161 H C 1.762 176.755 175.328 -0.558 0.000 1.051 161 H CA 0.673 56.454 56.048 -0.445 0.000 1.280 161 H CB 0.039 29.474 29.762 -0.545 0.000 1.380 161 H HN 0.112 nan 8.280 nan 0.000 0.566 162 A N 1.048 123.573 122.820 -0.492 0.000 2.067 162 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 162 A C 1.410 178.890 177.584 -0.173 0.000 1.156 162 A CA 0.931 52.804 52.037 -0.275 0.000 0.683 162 A CB -0.521 18.394 19.000 -0.141 0.000 0.808 162 A HN 0.759 nan 8.150 nan 0.000 0.455 163 Y N -7.348 112.776 120.300 -0.294 0.000 2.648 163 Y HA 0.372 4.922 4.550 -0.000 0.000 0.270 163 Y C 1.429 177.302 175.900 -0.044 0.000 1.043 163 Y CA -0.772 57.125 58.100 -0.338 0.000 1.238 163 Y CB -0.351 37.539 38.460 -0.950 0.000 1.385 163 Y HN 0.007 nan 8.280 nan 0.000 0.569 164 Y N 1.922 122.002 120.300 -0.366 0.000 2.165 164 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 164 Y C 2.060 177.945 175.900 -0.024 0.000 1.155 164 Y CA 2.327 60.330 58.100 -0.161 0.000 1.164 164 Y CB -0.240 38.062 38.460 -0.264 0.000 0.978 164 Y HN 0.218 nan 8.280 nan 0.000 0.513 165 L N -1.535 119.718 121.223 0.050 0.000 2.127 165 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 165 L C 2.059 178.910 176.870 -0.031 0.000 1.089 165 L CA 1.861 56.715 54.840 0.024 0.000 0.757 165 L CB -0.680 41.417 42.059 0.064 0.000 0.899 165 L HN 0.202 nan 8.230 nan 0.000 0.434 166 T N -2.774 111.767 114.554 -0.021 0.000 3.042 166 T HA 0.025 4.374 4.350 -0.000 0.000 0.245 166 T C 1.250 175.780 174.700 -0.284 0.000 1.029 166 T CA 0.514 62.527 62.100 -0.145 0.000 1.120 166 T CB 0.082 68.852 68.868 -0.164 0.000 0.917 166 T HN 0.183 nan 8.240 nan 0.000 0.467 167 Y N 0.915 121.165 120.300 -0.082 0.000 2.442 167 Y HA 0.282 4.832 4.550 -0.000 0.000 0.250 167 Y C 1.389 177.164 175.900 -0.209 0.000 1.113 167 Y CA -0.706 57.341 58.100 -0.088 0.000 1.273 167 Y CB 0.143 38.591 38.460 -0.020 0.000 1.138 167 Y HN 0.053 nan 8.280 nan 0.000 0.522 168 Q N -0.003 119.581 119.800 -0.360 0.000 1.802 168 Q HA -0.407 3.933 4.340 -0.000 0.000 0.387 168 Q C 1.120 176.834 176.000 -0.476 0.000 0.822 168 Q CA 2.123 57.260 55.803 -1.109 0.000 0.840 168 Q CB -1.246 27.116 28.738 -0.628 0.000 3.553 168 Q HN 0.671 nan 8.270 nan 0.000 0.735 169 N N 0.043 118.660 118.700 -0.138 0.000 2.550 169 N HA -0.063 4.676 4.740 -0.000 0.000 0.186 169 N C 0.038 175.599 175.510 0.085 0.000 1.110 169 N CA 0.774 53.910 53.050 0.142 0.000 0.912 169 N CB -0.017 38.544 38.487 0.122 0.000 0.968 169 N HN 0.221 nan 8.380 nan 0.000 0.448 170 R N 1.044 121.567 120.500 0.040 0.000 4.556 170 R HA 0.131 4.470 4.340 -0.000 0.000 0.197 170 R C 1.096 177.282 176.300 -0.191 0.000 1.791 170 R CA -0.270 55.826 56.100 -0.006 0.000 1.526 170 R CB 0.030 30.376 30.300 0.077 0.000 1.410 170 R HN 0.351 nan 8.270 nan 0.000 0.826 171 R N 1.332 121.619 120.500 -0.354 0.000 2.091 171 R HA -0.194 4.145 4.340 -0.000 0.000 0.238 171 R C 1.825 177.857 176.300 -0.445 0.000 1.136 171 R CA 1.852 57.508 56.100 -0.741 0.000 0.959 171 R CB -0.100 29.869 30.300 -0.552 0.000 0.856 171 R HN 0.470 nan 8.270 nan 0.000 0.437 172 A N 1.196 123.874 122.820 -0.236 0.000 1.940 172 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 172 A C 1.639 179.136 177.584 -0.146 0.000 1.176 172 A CA 1.994 53.941 52.037 -0.149 0.000 0.631 172 A CB -0.524 18.430 19.000 -0.076 0.000 0.814 172 A HN 0.404 nan 8.150 nan 0.000 0.446 173 D N -1.568 118.755 120.400 -0.128 0.000 2.117 173 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 173 D C 1.748 177.908 176.300 -0.233 0.000 0.982 173 D CA 1.704 55.671 54.000 -0.055 0.000 0.828 173 D CB -0.522 40.358 40.800 0.133 0.000 0.967 173 D HN 0.735 nan 8.370 nan 0.000 0.464 174 H N 0.583 119.184 119.070 -0.782 0.000 2.321 174 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 174 H C 2.091 177.030 175.328 -0.650 0.000 1.087 174 H CA 1.319 56.644 56.048 -1.205 0.000 1.319 174 H CB -0.402 28.492 29.762 -1.446 0.000 1.379 174 H HN 0.054 nan 8.280 nan 0.000 0.501 175 L N 0.103 120.984 121.223 -0.569 0.000 2.083 175 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 175 L C 2.678 179.386 176.870 -0.270 0.000 1.083 175 L CA 1.664 56.212 54.840 -0.486 0.000 0.752 175 L CB -0.440 41.513 42.059 -0.176 0.000 0.899 175 L HN 0.303 nan 8.230 nan 0.000 0.433 176 K N 0.230 120.569 120.400 -0.102 0.000 2.057 176 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 176 K C 1.541 178.197 176.600 0.093 0.000 1.049 176 K CA 1.723 58.074 56.287 0.107 0.000 0.931 176 K CB 0.061 32.593 32.500 0.052 0.000 0.714 176 K HN 0.209 nan 8.250 nan 0.000 0.440 177 D N 0.736 121.074 120.400 -0.103 0.000 2.269 177 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 177 D C 1.838 177.995 176.300 -0.239 0.000 0.963 177 D CA 0.533 54.476 54.000 -0.095 0.000 0.864 177 D CB 0.057 40.836 40.800 -0.035 0.000 0.936 177 D HN 0.237 nan 8.370 nan 0.000 0.505 178 L N -0.672 120.221 121.223 -0.551 0.000 2.083 178 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 178 L C 2.066 178.673 176.870 -0.439 0.000 1.083 178 L CA 0.983 55.356 54.840 -0.778 0.000 0.752 178 L CB -0.358 40.813 42.059 -1.480 0.000 0.899 178 L HN 0.163 nan 8.230 nan 0.000 0.433 179 W N -0.228 121.066 121.300 -0.010 0.000 2.350 179 W HA -0.243 4.417 4.660 -0.000 0.000 0.289 179 W C 2.942 179.551 176.519 0.150 0.000 1.215 179 W CA 1.142 58.606 57.345 0.197 0.000 1.236 179 W CB -0.713 28.900 29.460 0.255 0.000 1.130 179 W HN 0.245 nan 8.180 nan 0.000 0.541 180 S N 0.994 116.827 115.700 0.222 0.000 2.474 180 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 180 S C 1.392 176.031 174.600 0.064 0.000 0.997 180 S CA 1.338 59.625 58.200 0.145 0.000 0.949 180 S CB -0.963 62.283 63.200 0.077 0.000 0.766 180 S HN 0.497 nan 8.310 nan 0.000 0.517 181 I N -1.565 118.992 120.570 -0.021 0.000 4.081 181 I HA 0.487 4.656 4.170 -0.000 0.000 0.333 181 I C -0.383 175.787 176.117 0.089 0.000 1.413 181 I CA -0.695 60.568 61.300 -0.062 0.000 1.110 181 I CB 0.575 38.403 38.000 -0.286 0.000 1.082 181 I HN -0.079 nan 8.210 nan 0.000 0.402 182 V N 2.818 122.793 119.914 0.101 0.000 2.555 182 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 182 V C -0.039 175.964 176.094 -0.153 0.000 1.044 182 V CA 0.133 62.412 62.300 -0.035 0.000 1.026 182 V CB 0.990 32.622 31.823 -0.319 0.000 0.981 182 V HN 0.287 nan 8.190 nan 0.000 0.480 183 D N 3.918 124.222 120.400 -0.159 0.000 2.467 183 D HA 0.141 4.781 4.640 -0.000 0.000 0.220 183 D C 0.559 176.803 176.300 -0.094 0.000 1.103 183 D CA -0.457 53.510 54.000 -0.057 0.000 0.886 183 D CB 0.574 41.382 40.800 0.013 0.000 1.025 183 D HN 0.557 nan 8.370 nan 0.000 0.514 184 W N 2.174 123.504 121.300 0.050 0.000 2.387 184 W HA -0.116 4.544 4.660 -0.000 0.000 0.272 184 W C 1.689 178.213 176.519 0.007 0.000 1.224 184 W CA 0.053 57.406 57.345 0.013 0.000 1.210 184 W CB 0.251 29.691 29.460 -0.034 0.000 1.125 184 W HN 0.370 nan 8.180 nan 0.000 0.572 185 D N 0.112 120.635 120.400 0.204 0.000 2.117 185 D HA -0.184 4.455 4.640 -0.000 0.000 0.197 185 D C 2.145 178.508 176.300 0.105 0.000 0.987 185 D CA 1.334 55.415 54.000 0.135 0.000 0.829 185 D CB -0.389 40.471 40.800 0.099 0.000 0.961 185 D HN 0.054 nan 8.370 nan 0.000 0.460 186 I N 0.799 121.412 120.570 0.072 0.000 2.142 186 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 186 I C 2.607 178.756 176.117 0.053 0.000 1.078 186 I CA 0.688 62.014 61.300 0.044 0.000 1.343 186 I CB -1.267 36.735 38.000 0.004 0.000 1.046 186 I HN -0.076 nan 8.210 nan 0.000 0.405 187 V N 1.115 121.049 119.914 0.033 0.000 2.252 187 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 187 V C 2.489 178.676 176.094 0.154 0.000 1.056 187 V CA 1.972 64.310 62.300 0.064 0.000 1.022 187 V CB -0.954 30.877 31.823 0.014 0.000 0.641 187 V HN 0.403 nan 8.190 nan 0.000 0.445 188 E N 0.756 121.078 120.200 0.204 0.000 2.097 188 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 188 E C 2.306 179.008 176.600 0.170 0.000 1.000 188 E CA 1.796 58.312 56.400 0.193 0.000 0.804 188 E CB -0.318 29.480 29.700 0.163 0.000 0.740 188 E HN 0.745 nan 8.360 nan 0.000 0.454 189 S N 0.363 116.138 115.700 0.124 0.000 2.500 189 S HA -0.108 4.362 4.470 -0.000 0.000 0.239 189 S C 1.655 176.313 174.600 0.096 0.000 0.989 189 S CA 0.677 58.933 58.200 0.094 0.000 0.951 189 S CB -0.071 63.171 63.200 0.070 0.000 0.759 189 S HN 0.169 nan 8.310 nan 0.000 0.523 190 R N -1.397 119.177 120.500 0.123 0.000 2.254 190 R HA 0.255 4.595 4.340 -0.000 0.000 0.195 190 R C 0.462 176.870 176.300 0.180 0.000 0.957 190 R CA 0.048 56.219 56.100 0.120 0.000 1.024 190 R CB -0.058 30.306 30.300 0.107 0.000 0.952 190 R HN 0.468 nan 8.270 nan 0.000 0.484 191 Y N 0.000 120.326 120.300 0.043 0.000 2.660 191 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 191 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 191 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 191 Y HN 0.000 nan 8.280 nan 0.000 0.758