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 3ccj_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.859 175.800 0.099 0.000 0.967 10 F CA 0.000 58.064 58.000 0.106 0.000 1.383 10 F CB 0.000 39.064 39.000 0.106 0.000 1.145 11 H N 1.782 120.383 119.070 -0.782 0.000 2.357 11 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 11 H C 1.643 176.813 175.328 -0.264 0.000 1.082 11 H CA 1.835 57.476 56.048 -0.679 0.000 1.342 11 H CB -0.839 28.480 29.762 -0.737 0.000 1.389 11 H HN 0.674 nan 8.280 nan 0.000 0.511 12 E N 0.309 119.969 120.200 -0.902 0.000 2.097 12 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 12 E C 0.900 177.358 176.600 -0.237 0.000 1.000 12 E CA 0.951 57.020 56.400 -0.551 0.000 0.804 12 E CB 0.104 29.518 29.700 -0.477 0.000 0.740 12 E HN 0.223 nan 8.360 nan 0.000 0.454 13 M N 0.534 120.045 119.600 -0.148 0.000 2.866 13 M HA 0.117 4.597 4.480 -0.000 0.000 0.231 13 M C 0.331 176.622 176.300 -0.015 0.000 1.302 13 M CA 0.546 55.825 55.300 -0.036 0.000 1.083 13 M CB 0.192 32.812 32.600 0.032 0.000 1.499 13 M HN 0.033 nan 8.290 nan 0.000 0.451 14 R N -0.590 119.845 120.500 -0.110 0.000 2.532 14 R HA 0.142 4.482 4.340 -0.000 0.000 0.312 14 R C -0.290 175.903 176.300 -0.179 0.000 0.923 14 R CA -0.072 55.930 56.100 -0.162 0.000 1.115 14 R CB 0.887 31.082 30.300 -0.175 0.000 1.703 14 R HN 0.256 nan 8.270 nan 0.000 0.498 15 E N 3.126 123.232 120.200 -0.158 0.000 2.491 15 E HA 0.046 4.396 4.350 -0.000 0.000 0.250 15 E C -2.310 174.151 176.600 -0.231 0.000 1.061 15 E CA -1.532 54.773 56.400 -0.157 0.000 0.942 15 E CB 0.224 29.855 29.700 -0.115 0.000 0.957 15 E HN -0.025 nan 8.360 nan 0.000 0.480 16 P HA -0.009 nan 4.420 nan 0.000 0.264 16 P C -0.206 176.565 177.300 -0.880 0.000 1.229 16 P CA 0.352 63.084 63.100 -0.614 0.000 0.780 16 P CB 0.264 31.510 31.700 -0.757 0.000 0.808 17 R N 3.229 123.416 120.500 -0.521 0.000 2.740 17 R HA 0.598 4.938 4.340 -0.000 0.000 0.282 17 R C -0.736 175.446 176.300 -0.196 0.000 0.969 17 R CA -1.054 54.855 56.100 -0.319 0.000 0.918 17 R CB 1.199 31.422 30.300 -0.128 0.000 1.175 17 R HN 0.213 nan 8.270 nan 0.000 0.464 18 I N 2.672 123.243 120.570 0.002 0.000 2.363 18 I HA -0.012 4.158 4.170 -0.000 0.000 0.292 18 I C 1.384 177.523 176.117 0.036 0.000 1.075 18 I CA 0.198 61.550 61.300 0.086 0.000 1.333 18 I CB 1.112 39.247 38.000 0.224 0.000 1.415 18 I HN 0.892 nan 8.210 nan 0.000 0.502 19 E N 7.266 127.457 120.200 -0.015 0.000 2.051 19 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 19 E C 0.160 176.765 176.600 0.008 0.000 0.979 19 E CA 0.803 57.190 56.400 -0.022 0.000 0.803 19 E CB 0.485 30.131 29.700 -0.091 0.000 0.761 19 E HN 0.658 nan 8.360 nan 0.000 0.451 20 K N -1.116 119.291 120.400 0.011 0.000 2.546 20 K HA 0.449 4.769 4.320 -0.000 0.000 0.264 20 K C -1.505 175.101 176.600 0.010 0.000 0.937 20 K CA -0.867 55.425 56.287 0.008 0.000 0.833 20 K CB 2.317 34.814 32.500 -0.006 0.000 1.378 20 K HN -0.139 nan 8.250 nan 0.000 0.432 21 V N 2.075 121.975 119.914 -0.024 0.000 2.419 21 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 21 V C -0.877 175.122 176.094 -0.158 0.000 1.017 21 V CA -0.812 61.451 62.300 -0.061 0.000 0.844 21 V CB 1.633 33.440 31.823 -0.027 0.000 1.011 21 V HN 0.609 nan 8.190 nan 0.000 0.429 22 V N 5.941 125.766 119.914 -0.148 0.000 2.318 22 V HA 0.387 4.507 4.120 -0.000 0.000 0.271 22 V C 0.202 176.185 176.094 -0.185 0.000 1.030 22 V CA -0.667 61.538 62.300 -0.158 0.000 0.844 22 V CB 1.487 33.244 31.823 -0.111 0.000 1.015 22 V HN 0.699 nan 8.190 nan 0.000 0.460 23 V N 2.940 122.709 119.914 -0.242 0.000 2.509 23 V HA 0.723 4.843 4.120 -0.000 0.000 0.284 23 V C -0.262 175.799 176.094 -0.055 0.000 1.047 23 V CA -0.083 62.089 62.300 -0.212 0.000 0.952 23 V CB 1.291 32.908 31.823 -0.343 0.000 0.988 23 V HN 1.051 nan 8.190 nan 0.000 0.469 24 H N 5.191 124.175 119.070 -0.145 0.000 3.079 24 H HA 0.507 5.063 4.556 -0.000 0.000 0.356 24 H C -2.024 173.254 175.328 -0.083 0.000 1.221 24 H CA -1.250 54.735 56.048 -0.104 0.000 1.185 24 H CB 2.155 31.858 29.762 -0.099 0.000 1.882 24 H HN 0.750 nan 8.280 nan 0.000 0.543 25 M N 3.482 122.679 119.600 -0.672 0.000 2.065 25 M HA 0.265 4.745 4.480 -0.000 0.000 0.308 25 M C 0.390 176.361 176.300 -0.548 0.000 0.939 25 M CA -0.629 54.321 55.300 -0.584 0.000 0.890 25 M CB 1.611 34.066 32.600 -0.243 0.000 1.383 25 M HN 0.769 nan 8.290 nan 0.000 0.381 26 G N 2.779 111.139 108.800 -0.734 0.000 2.389 26 G HA2 0.363 4.323 3.960 -0.000 0.000 0.287 26 G HA3 0.363 4.323 3.960 -0.000 0.000 0.287 26 G C 0.552 175.383 174.900 -0.116 0.000 1.126 26 G CA -0.255 44.759 45.100 -0.144 0.000 1.073 26 G HN 0.735 nan 8.290 nan 0.000 0.429 27 I N 1.952 122.466 120.570 -0.092 0.000 2.558 27 I HA 0.273 4.443 4.170 -0.000 0.000 0.229 27 I C 2.177 178.157 176.117 -0.228 0.000 1.060 27 I CA 1.114 62.353 61.300 -0.101 0.000 1.396 27 I CB -0.002 37.989 38.000 -0.015 0.000 1.207 27 I HN 0.593 nan 8.210 nan 0.000 0.423 28 G N -0.907 107.724 108.800 -0.281 0.000 2.977 28 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.211 28 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.211 28 G C -0.018 174.641 174.900 -0.401 0.000 0.994 28 G CA -0.008 44.847 45.100 -0.408 0.000 0.795 28 G HN 0.598 nan 8.290 nan 0.000 0.518 36 N N 1.752 120.458 118.700 0.011 0.000 2.520 36 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 36 N C 1.426 176.936 175.510 -0.000 0.000 1.068 36 N CA 1.383 54.435 53.050 0.003 0.000 0.911 36 N CB -0.024 38.464 38.487 0.001 0.000 0.961 36 N HN 0.635 nan 8.380 nan 0.000 0.446 37 A N 1.397 124.215 122.820 -0.002 0.000 2.072 37 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 37 A C 2.015 179.591 177.584 -0.014 0.000 1.156 37 A CA 0.513 52.542 52.037 -0.013 0.000 0.701 37 A CB -0.523 18.461 19.000 -0.026 0.000 0.816 37 A HN 0.405 nan 8.150 nan 0.000 0.458 38 E N 0.407 120.601 120.200 -0.009 0.000 2.273 38 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 38 E C 0.789 177.385 176.600 -0.006 0.000 1.002 38 E CA 1.353 57.748 56.400 -0.009 0.000 0.828 38 E CB -0.092 29.605 29.700 -0.004 0.000 0.747 38 E HN 0.654 nan 8.360 nan 0.000 0.491 39 D N 0.479 120.876 120.400 -0.004 0.000 2.137 39 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 39 D C 2.214 178.515 176.300 0.002 0.000 0.970 39 D CA 1.369 55.369 54.000 -0.001 0.000 0.837 39 D CB -0.217 40.583 40.800 -0.000 0.000 0.981 39 D HN 0.464 nan 8.370 nan 0.000 0.475 40 I N -1.073 119.498 120.570 0.002 0.000 2.439 40 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 40 I C 2.319 178.447 176.117 0.018 0.000 1.139 40 I CA 0.861 62.167 61.300 0.009 0.000 1.438 40 I CB -0.493 37.511 38.000 0.006 0.000 1.085 40 I HN -0.126 nan 8.210 nan 0.000 0.427 41 L N 1.714 122.941 121.223 0.007 0.000 2.141 41 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 41 L C 2.798 179.674 176.870 0.010 0.000 1.094 41 L CA 1.361 56.204 54.840 0.005 0.000 0.763 41 L CB -1.030 41.015 42.059 -0.024 0.000 0.908 41 L HN 0.434 nan 8.230 nan 0.000 0.437 42 G N -0.451 108.353 108.800 0.006 0.000 2.443 42 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 42 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 42 G C 1.450 176.362 174.900 0.021 0.000 1.131 42 G CA 0.346 45.451 45.100 0.008 0.000 0.775 42 G HN 0.406 nan 8.290 nan 0.000 0.547 43 E N -0.443 119.772 120.200 0.026 0.000 2.086 43 E HA 0.108 4.458 4.350 -0.000 0.000 0.190 43 E C 2.267 178.899 176.600 0.054 0.000 0.975 43 E CA 0.208 56.627 56.400 0.032 0.000 0.813 43 E CB 0.023 29.738 29.700 0.024 0.000 0.768 43 E HN 0.441 nan 8.360 nan 0.000 0.457 44 I N 1.129 121.747 120.570 0.080 0.000 2.406 44 I HA -0.189 3.981 4.170 -0.000 0.000 0.249 44 I C 2.442 178.701 176.117 0.237 0.000 1.122 44 I CA 1.399 62.786 61.300 0.145 0.000 1.431 44 I CB 0.038 38.151 38.000 0.188 0.000 1.087 44 I HN 0.197 nan 8.210 nan 0.000 0.424 45 T N -2.753 111.900 114.554 0.165 0.000 2.898 45 T HA 0.335 4.685 4.350 -0.000 0.000 0.241 45 T C 1.489 176.240 174.700 0.086 0.000 1.024 45 T CA 0.899 63.076 62.100 0.127 0.000 1.174 45 T CB 0.374 69.209 68.868 -0.056 0.000 0.873 45 T HN 0.433 nan 8.240 nan 0.000 0.422 46 G N 1.327 110.153 108.800 0.044 0.000 3.638 46 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.196 46 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.196 46 G C 0.233 175.142 174.900 0.015 0.000 1.315 46 G CA 0.093 45.213 45.100 0.033 0.000 0.944 46 G HN 0.955 nan 8.290 nan 0.000 0.434 47 Q N 1.032 120.833 119.800 0.002 0.000 2.397 47 Q HA 0.682 5.022 4.340 -0.000 0.000 0.193 47 Q C 0.541 176.537 176.000 -0.008 0.000 1.083 47 Q CA -0.504 55.297 55.803 -0.005 0.000 1.108 47 Q CB 0.811 29.541 28.738 -0.013 0.000 1.172 47 Q HN 0.367 nan 8.270 nan 0.000 0.617 48 M N 2.242 121.836 119.600 -0.009 0.000 2.180 48 M HA 0.350 4.830 4.480 -0.000 0.000 0.358 48 M C -2.250 174.041 176.300 -0.015 0.000 1.233 48 M CA -1.983 53.311 55.300 -0.009 0.000 1.114 48 M CB 1.146 33.742 32.600 -0.006 0.000 1.594 48 M HN 0.613 nan 8.290 nan 0.000 0.467 49 P HA 0.321 nan 4.420 nan 0.000 0.282 49 P C -1.286 176.007 177.300 -0.012 0.000 1.249 49 P CA -0.434 62.655 63.100 -0.018 0.000 0.806 49 P CB 1.060 32.750 31.700 -0.017 0.000 0.984 50 V N 0.396 120.303 119.914 -0.012 0.000 2.881 50 V HA 0.599 4.719 4.120 -0.000 0.000 0.316 50 V C 0.559 176.652 176.094 -0.001 0.000 1.070 50 V CA -1.179 61.116 62.300 -0.008 0.000 0.976 50 V CB 1.579 33.395 31.823 -0.012 0.000 1.038 50 V HN 0.377 nan 8.190 nan 0.000 0.446 51 R N 0.833 121.333 120.500 -0.000 0.000 2.652 51 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 51 R C -0.183 176.123 176.300 0.010 0.000 1.129 51 R CA -0.270 55.834 56.100 0.006 0.000 1.200 51 R CB 0.688 30.989 30.300 0.001 0.000 1.146 51 R HN 0.894 nan 8.270 nan 0.000 0.581 52 T N 1.851 116.417 114.554 0.019 0.000 2.812 52 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 52 T C -0.024 174.678 174.700 0.003 0.000 0.990 52 T CA -0.654 61.458 62.100 0.020 0.000 0.960 52 T CB 1.846 70.756 68.868 0.071 0.000 0.948 52 T HN 0.230 nan 8.240 nan 0.000 0.438 53 K N 1.032 121.426 120.400 -0.010 0.000 2.380 53 K HA 0.911 5.231 4.320 -0.000 0.000 0.243 53 K C -0.342 176.245 176.600 -0.021 0.000 1.071 53 K CA -1.023 55.254 56.287 -0.017 0.000 0.942 53 K CB 1.473 33.962 32.500 -0.019 0.000 1.324 53 K HN 0.599 nan 8.250 nan 0.000 0.517 54 A N 0.647 123.452 122.820 -0.025 0.000 2.387 54 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 54 A C -1.332 176.237 177.584 -0.025 0.000 1.165 54 A CA -0.648 51.373 52.037 -0.027 0.000 0.814 54 A CB 1.190 20.171 19.000 -0.032 0.000 1.357 54 A HN 0.542 nan 8.150 nan 0.000 0.443 55 K N 0.675 121.062 120.400 -0.023 0.000 2.507 55 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 55 K C -1.406 175.183 176.600 -0.017 0.000 0.943 55 K CA -0.648 55.628 56.287 -0.020 0.000 0.794 55 K CB 2.041 34.530 32.500 -0.018 0.000 1.188 55 K HN 0.801 nan 8.250 nan 0.000 0.428 56 R N 0.092 120.582 120.500 -0.015 0.000 1.041 56 R HA -0.114 4.226 4.340 -0.000 0.000 0.426 56 R C -0.877 175.416 176.300 -0.013 0.000 1.363 56 R CA 0.378 56.471 56.100 -0.012 0.000 1.277 56 R CB -0.983 29.311 30.300 -0.009 0.000 3.597 56 R HN 0.664 nan 8.270 nan 0.000 0.505 57 T N 3.059 117.607 114.554 -0.010 0.000 2.829 57 T HA 0.294 4.644 4.350 -0.000 0.000 0.293 57 T C 0.297 174.996 174.700 -0.001 0.000 0.970 57 T CA -0.252 61.844 62.100 -0.008 0.000 1.168 57 T CB 0.512 69.378 68.868 -0.003 0.000 0.911 57 T HN 0.273 nan 8.240 nan 0.000 0.535 58 V N 3.291 123.204 119.914 -0.001 0.000 2.513 58 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 58 V C 1.543 177.655 176.094 0.030 0.000 1.035 58 V CA -0.708 61.597 62.300 0.010 0.000 0.889 58 V CB 1.681 33.505 31.823 0.002 0.000 0.988 58 V HN 0.997 nan 8.190 nan 0.000 0.440 59 G N 2.308 111.130 108.800 0.037 0.000 2.471 59 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 59 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 59 G C 0.660 175.610 174.900 0.084 0.000 1.125 59 G CA 0.488 45.621 45.100 0.055 0.000 0.775 59 G HN 0.917 nan 8.290 nan 0.000 0.548 60 E N -0.331 119.916 120.200 0.078 0.000 2.346 60 E HA 0.212 4.562 4.350 -0.000 0.000 0.317 60 E C 0.080 176.799 176.600 0.198 0.000 1.404 60 E CA -1.086 55.380 56.400 0.109 0.000 1.534 60 E CB -1.030 28.711 29.700 0.067 0.000 1.309 60 E HN 0.317 nan 8.360 nan 0.000 0.499 61 F N 1.378 121.338 119.950 0.016 0.000 3.097 61 F HA -0.280 4.247 4.527 0.000 0.000 0.278 61 F C -0.324 175.489 175.800 0.021 0.000 0.917 61 F CA 0.580 58.594 58.000 0.022 0.000 0.962 61 F CB -0.152 38.869 39.000 0.034 0.000 0.964 61 F HN 0.400 nan 8.300 nan 0.000 0.668 62 D N 1.450 121.854 120.400 0.008 0.000 2.943 62 D HA 0.191 4.831 4.640 -0.000 0.000 0.347 62 D C 1.208 177.472 176.300 -0.060 0.000 1.305 62 D CA 0.207 54.163 54.000 -0.072 0.000 0.870 62 D CB -0.269 40.512 40.800 -0.032 0.000 1.081 62 D HN 0.552 nan 8.370 nan 0.000 0.492 63 I N -1.728 118.792 120.570 -0.083 0.000 2.277 63 I HA 0.163 4.333 4.170 -0.000 0.000 0.243 63 I C 1.349 177.430 176.117 -0.059 0.000 1.094 63 I CA -0.060 61.213 61.300 -0.047 0.000 1.393 63 I CB -0.144 37.842 38.000 -0.024 0.000 1.078 63 I HN -0.153 nan 8.210 nan 0.000 0.417 64 R N 2.888 123.333 120.500 -0.093 0.000 2.488 64 R HA -0.096 4.244 4.340 -0.000 0.000 0.317 64 R C 1.162 177.427 176.300 -0.059 0.000 0.941 64 R CA 0.354 56.408 56.100 -0.077 0.000 1.076 64 R CB 0.325 30.564 30.300 -0.102 0.000 0.917 64 R HN 0.535 nan 8.270 nan 0.000 0.407 65 E N 3.243 123.418 120.200 -0.041 0.000 1.977 65 E HA -0.097 4.253 4.350 -0.000 0.000 0.201 65 E C 0.241 176.820 176.600 -0.034 0.000 0.976 65 E CA 1.110 57.491 56.400 -0.033 0.000 0.868 65 E CB -0.230 29.455 29.700 -0.024 0.000 0.816 65 E HN 0.770 nan 8.360 nan 0.000 0.522 66 G N 1.876 110.659 108.800 -0.029 0.000 2.428 66 G HA2 0.202 4.162 3.960 -0.000 0.000 0.293 66 G HA3 0.202 4.162 3.960 -0.000 0.000 0.293 66 G C -1.056 173.826 174.900 -0.029 0.000 1.059 66 G CA 0.245 45.329 45.100 -0.026 0.000 1.194 66 G HN 0.456 nan 8.290 nan 0.000 0.435 67 D N 1.500 121.881 120.400 -0.031 0.000 2.663 67 D HA 0.277 4.917 4.640 -0.000 0.000 0.233 67 D C -3.285 172.999 176.300 -0.025 0.000 1.240 67 D CA -1.992 51.989 54.000 -0.031 0.000 0.774 67 D CB 0.778 41.551 40.800 -0.045 0.000 1.443 67 D HN 0.043 nan 8.370 nan 0.000 0.441 68 P HA 0.158 nan 4.420 nan 0.000 0.260 68 P C 0.142 177.438 177.300 -0.007 0.000 1.172 68 P CA 0.374 63.469 63.100 -0.008 0.000 0.760 68 P CB 0.544 32.243 31.700 -0.002 0.000 0.773 69 I N 1.252 121.819 120.570 -0.006 0.000 4.399 69 I HA 0.258 4.428 4.170 -0.000 0.000 0.301 69 I C 1.211 177.324 176.117 -0.007 0.000 1.198 69 I CA 0.375 61.665 61.300 -0.017 0.000 1.315 69 I CB 0.652 38.637 38.000 -0.025 0.000 1.452 69 I HN 0.468 nan 8.210 nan 0.000 0.457 70 G N 0.632 109.441 108.800 0.015 0.000 3.003 70 G HA2 0.808 4.768 3.960 -0.000 0.000 0.243 70 G HA3 0.808 4.768 3.960 -0.000 0.000 0.243 70 G C -1.815 173.104 174.900 0.032 0.000 1.176 70 G CA 0.122 45.232 45.100 0.017 0.000 0.812 70 G HN 0.249 nan 8.290 nan 0.000 0.584 71 A N -0.571 122.282 122.820 0.054 0.000 2.582 71 A HA 0.733 5.053 4.320 -0.000 0.000 0.297 71 A C -0.903 176.731 177.584 0.084 0.000 1.059 71 A CA -0.215 51.849 52.037 0.045 0.000 0.705 71 A CB 1.537 20.539 19.000 0.003 0.000 1.279 71 A HN 1.236 nan 8.150 nan 0.000 0.404 72 K N -0.080 120.354 120.400 0.056 0.000 2.444 72 K HA 0.884 5.204 4.320 -0.000 0.000 0.252 72 K C -1.567 175.022 176.600 -0.019 0.000 0.993 72 K CA -0.928 55.386 56.287 0.046 0.000 0.847 72 K CB 2.432 34.941 32.500 0.017 0.000 1.340 72 K HN 0.550 nan 8.250 nan 0.000 0.446 73 V N 1.575 121.455 119.914 -0.056 0.000 2.498 73 V HA 0.196 4.316 4.120 -0.000 0.000 0.283 73 V C -0.699 175.325 176.094 -0.116 0.000 1.015 73 V CA -0.819 61.427 62.300 -0.089 0.000 0.867 73 V CB 1.460 33.209 31.823 -0.123 0.000 1.025 73 V HN 0.966 nan 8.190 nan 0.000 0.441 74 T N 3.588 118.093 114.554 -0.083 0.000 2.776 74 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 74 T C -0.238 174.416 174.700 -0.077 0.000 0.921 74 T CA -0.235 61.819 62.100 -0.077 0.000 1.038 74 T CB 0.065 68.905 68.868 -0.047 0.000 0.910 74 T HN 0.358 nan 8.240 nan 0.000 0.536 75 L N 4.275 125.433 121.223 -0.108 0.000 2.265 75 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 75 L C 0.876 177.726 176.870 -0.033 0.000 1.058 75 L CA -0.541 54.246 54.840 -0.088 0.000 0.809 75 L CB 0.757 42.720 42.059 -0.160 0.000 1.179 75 L HN 0.520 nan 8.230 nan 0.000 0.429 76 R N 2.540 123.035 120.500 -0.008 0.000 2.637 76 R HA 0.446 4.786 4.340 -0.000 0.000 0.291 76 R C -0.628 175.689 176.300 0.029 0.000 0.963 76 R CA -0.761 55.347 56.100 0.014 0.000 0.901 76 R CB 1.892 32.199 30.300 0.012 0.000 1.160 76 R HN 0.699 nan 8.270 nan 0.000 0.457 77 D N 0.745 121.170 120.400 0.041 0.000 3.955 77 D HA -0.295 4.345 4.640 -0.000 0.000 0.142 77 D C 0.891 177.228 176.300 0.062 0.000 0.877 77 D CA 1.997 56.027 54.000 0.049 0.000 1.100 77 D CB -0.378 40.446 40.800 0.039 0.000 0.533 77 D HN 0.733 nan 8.370 nan 0.000 0.546 78 E N -0.412 119.821 120.200 0.055 0.000 2.023 78 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 78 E C 2.119 178.763 176.600 0.073 0.000 1.003 78 E CA 1.672 58.109 56.400 0.062 0.000 0.809 78 E CB -0.174 29.555 29.700 0.049 0.000 0.755 78 E HN 0.357 nan 8.360 nan 0.000 0.449 79 M N 0.394 120.031 119.600 0.061 0.000 2.331 79 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 79 M C 2.269 178.629 176.300 0.100 0.000 1.072 79 M CA 1.336 56.677 55.300 0.068 0.000 1.065 79 M CB -0.855 31.765 32.600 0.035 0.000 1.392 79 M HN 0.188 nan 8.290 nan 0.000 0.427 80 A N 0.130 123.006 122.820 0.094 0.000 1.861 80 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 80 A C 2.054 179.760 177.584 0.203 0.000 1.199 80 A CA 0.963 53.077 52.037 0.128 0.000 0.613 80 A CB -0.471 18.585 19.000 0.092 0.000 0.846 80 A HN 0.488 nan 8.150 nan 0.000 0.446 81 E N 0.053 120.348 120.200 0.159 0.000 2.110 81 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 81 E C 1.929 178.613 176.600 0.139 0.000 0.988 81 E CA 1.310 57.803 56.400 0.155 0.000 0.804 81 E CB -0.191 29.585 29.700 0.126 0.000 0.745 81 E HN 0.693 nan 8.360 nan 0.000 0.458 82 E N 0.080 120.356 120.200 0.127 0.000 2.110 82 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 82 E C 1.812 178.479 176.600 0.111 0.000 0.988 82 E CA 0.795 57.252 56.400 0.095 0.000 0.804 82 E CB -0.145 29.607 29.700 0.086 0.000 0.745 82 E HN 0.214 nan 8.360 nan 0.000 0.458 83 F N 1.052 121.026 119.950 0.039 0.000 2.206 83 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 83 F C 1.836 177.676 175.800 0.066 0.000 1.090 83 F CA 0.961 58.986 58.000 0.041 0.000 1.323 83 F CB 0.095 39.118 39.000 0.037 0.000 1.028 83 F HN -0.100 nan 8.300 nan 0.000 0.492 84 L N -0.099 121.256 121.223 0.220 0.000 2.291 84 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 84 L C 2.261 179.155 176.870 0.040 0.000 1.120 84 L CA 0.809 55.749 54.840 0.168 0.000 0.799 84 L CB -0.709 41.506 42.059 0.259 0.000 0.925 84 L HN 0.206 nan 8.230 nan 0.000 0.446 85 Q N -0.478 119.324 119.800 0.003 0.000 2.364 85 Q HA -0.157 4.183 4.340 -0.000 0.000 0.209 85 Q C 1.944 177.887 176.000 -0.094 0.000 0.977 85 Q CA 1.898 57.672 55.803 -0.049 0.000 0.885 85 Q CB 0.055 28.749 28.738 -0.074 0.000 0.941 85 Q HN 0.679 nan 8.270 nan 0.000 0.464 86 T N -3.968 110.500 114.554 -0.143 0.000 3.056 86 T HA 0.279 4.629 4.350 -0.000 0.000 0.243 86 T C 1.974 176.566 174.700 -0.179 0.000 0.995 86 T CA 0.345 62.341 62.100 -0.173 0.000 1.091 86 T CB -0.198 68.537 68.868 -0.221 0.000 0.990 86 T HN 0.142 nan 8.240 nan 0.000 0.464 87 A N 2.382 125.028 122.820 -0.291 0.000 1.851 87 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 87 A C 2.373 180.046 177.584 0.148 0.000 1.195 87 A CA 1.703 53.664 52.037 -0.127 0.000 0.622 87 A CB -1.247 17.664 19.000 -0.149 0.000 0.831 87 A HN 0.491 nan 8.150 nan 0.000 0.444 88 L N -0.582 120.705 121.223 0.105 0.000 1.990 88 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 88 L C -0.386 176.462 176.870 -0.038 0.000 1.072 88 L CA 1.885 56.712 54.840 -0.021 0.000 0.755 88 L CB -1.657 40.410 42.059 0.013 0.000 0.889 88 L HN 0.252 nan 8.230 nan 0.000 0.432 89 P HA -0.150 nan 4.420 nan 0.000 0.222 89 P C 1.856 179.152 177.300 -0.006 0.000 1.147 89 P CA 1.156 64.246 63.100 -0.017 0.000 0.790 89 P CB 0.073 31.756 31.700 -0.028 0.000 0.780 90 L N -2.068 119.163 121.223 0.013 0.000 2.201 90 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 90 L C 1.061 177.970 176.870 0.065 0.000 1.105 90 L CA 0.463 55.325 54.840 0.036 0.000 0.775 90 L CB -0.386 41.702 42.059 0.047 0.000 0.913 90 L HN -0.048 nan 8.230 nan 0.000 0.440 91 A N -0.621 122.242 122.820 0.071 0.000 2.414 91 A HA 0.469 4.789 4.320 -0.000 0.000 0.306 91 A C -0.699 176.883 177.584 -0.003 0.000 1.054 91 A CA -0.633 51.447 52.037 0.072 0.000 0.724 91 A CB 0.864 19.991 19.000 0.211 0.000 1.267 91 A HN 0.104 nan 8.150 nan 0.000 0.418 92 E N 1.611 121.822 120.200 0.018 0.000 2.344 92 E HA 0.323 4.673 4.350 -0.000 0.000 0.270 92 E C -0.370 176.238 176.600 0.013 0.000 1.021 92 E CA -0.018 56.388 56.400 0.010 0.000 0.887 92 E CB 0.714 30.428 29.700 0.023 0.000 0.997 92 E HN 0.524 nan 8.360 nan 0.000 0.429 93 L N 1.536 122.765 121.223 0.009 0.000 2.490 93 L HA 0.629 4.969 4.340 -0.000 0.000 0.245 93 L C 0.388 177.317 176.870 0.099 0.000 1.185 93 L CA -0.394 54.479 54.840 0.056 0.000 0.813 93 L CB 0.566 42.664 42.059 0.064 0.000 1.233 93 L HN 0.640 nan 8.230 nan 0.000 0.489 94 A N -0.654 122.274 122.820 0.179 0.000 2.515 94 A HA 0.556 4.876 4.320 -0.000 0.000 0.299 94 A C 0.018 177.755 177.584 0.256 0.000 1.179 94 A CA -0.224 51.916 52.037 0.171 0.000 0.656 94 A CB 1.056 20.140 19.000 0.140 0.000 1.306 94 A HN 0.613 nan 8.150 nan 0.000 0.459 95 T N 0.683 115.338 114.554 0.169 0.000 2.988 95 T HA 0.042 4.392 4.350 -0.000 0.000 0.240 95 T C 1.475 176.301 174.700 0.210 0.000 1.014 95 T CA 1.456 63.636 62.100 0.132 0.000 1.155 95 T CB -0.328 68.561 68.868 0.035 0.000 0.872 95 T HN 1.169 nan 8.240 nan 0.000 0.440 96 S N 1.654 117.448 115.700 0.157 0.000 2.930 96 S HA 0.170 4.640 4.470 -0.000 0.000 0.257 96 S C 0.720 175.422 174.600 0.170 0.000 1.208 96 S CA -0.209 58.078 58.200 0.145 0.000 1.233 96 S CB -0.335 62.920 63.200 0.092 0.000 0.900 96 S HN 0.471 nan 8.310 nan 0.000 0.472 97 Q N 0.051 120.008 119.800 0.262 0.000 2.084 97 Q HA 0.388 4.728 4.340 -0.000 0.000 0.230 97 Q C -1.343 174.737 176.000 0.132 0.000 0.806 97 Q CA -0.326 55.590 55.803 0.189 0.000 1.083 97 Q CB 0.438 29.280 28.738 0.174 0.000 1.208 97 Q HN 0.565 nan 8.270 nan 0.000 0.462 98 F N 0.041 120.071 119.950 0.133 0.000 2.561 98 F HA 0.375 4.902 4.527 -0.000 0.000 0.321 98 F C 0.055 175.917 175.800 0.104 0.000 1.065 98 F CA -1.014 57.070 58.000 0.140 0.000 0.934 98 F CB 1.651 40.695 39.000 0.073 0.000 1.215 98 F HN -0.031 nan 8.300 nan 0.000 0.471 99 D N 0.567 121.130 120.400 0.271 0.000 2.193 99 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 99 D C 0.503 176.902 176.300 0.166 0.000 1.034 99 D CA -0.216 53.888 54.000 0.173 0.000 0.902 99 D CB 1.151 42.028 40.800 0.127 0.000 1.182 99 D HN 0.401 nan 8.370 nan 0.000 0.436 100 D N 1.073 121.541 120.400 0.113 0.000 2.271 100 D HA -0.107 4.533 4.640 -0.000 0.000 0.207 100 D C 1.215 177.563 176.300 0.079 0.000 0.983 100 D CA 1.170 55.222 54.000 0.086 0.000 0.878 100 D CB 0.026 40.864 40.800 0.064 0.000 0.920 100 D HN 0.412 nan 8.370 nan 0.000 0.479 101 T N -1.376 113.231 114.554 0.088 0.000 3.081 101 T HA 0.316 4.666 4.350 -0.000 0.000 0.255 101 T C 1.282 176.029 174.700 0.079 0.000 1.113 101 T CA 0.622 62.767 62.100 0.076 0.000 1.082 101 T CB 0.625 69.538 68.868 0.075 0.000 0.939 101 T HN 0.268 nan 8.240 nan 0.000 0.506 102 G N 1.785 110.663 108.800 0.130 0.000 2.309 102 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.183 102 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.183 102 G C -0.435 174.608 174.900 0.239 0.000 1.063 102 G CA -0.709 44.496 45.100 0.174 0.000 0.768 102 G HN 0.518 nan 8.290 nan 0.000 0.490 103 N N -0.882 117.974 118.700 0.261 0.000 2.545 103 N HA 0.914 5.654 4.740 -0.000 0.000 0.289 103 N C -0.543 175.091 175.510 0.206 0.000 1.279 103 N CA -0.766 52.433 53.050 0.250 0.000 0.824 103 N CB 1.732 40.308 38.487 0.148 0.000 1.395 103 N HN 0.610 nan 8.380 nan 0.000 0.526 104 F N -2.261 117.559 119.950 -0.217 0.000 2.672 104 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 104 F C -1.393 174.361 175.800 -0.077 0.000 1.113 104 F CA -0.918 56.849 58.000 -0.388 0.000 0.996 104 F CB 1.470 39.798 39.000 -1.120 0.000 1.286 104 F HN 0.317 nan 8.300 nan 0.000 0.441 105 S N 3.372 118.960 115.700 -0.186 0.000 2.521 105 S HA 0.860 5.330 4.470 -0.000 0.000 0.295 105 S C -1.372 173.216 174.600 -0.019 0.000 1.098 105 S CA -0.537 57.549 58.200 -0.190 0.000 0.999 105 S CB 1.194 64.318 63.200 -0.127 0.000 1.034 105 S HN 0.818 nan 8.310 nan 0.000 0.483 106 F N 1.396 121.176 119.950 -0.284 0.000 2.581 106 F HA 0.965 5.492 4.527 -0.000 0.000 0.311 106 F C 0.066 175.812 175.800 -0.090 0.000 1.113 106 F CA -0.513 57.395 58.000 -0.154 0.000 0.935 106 F CB 1.218 40.132 39.000 -0.143 0.000 1.232 106 F HN 0.894 nan 8.300 nan 0.000 0.445 129 D N 3.625 123.938 120.400 -0.144 0.000 2.619 129 D HA 0.661 5.301 4.640 -0.000 0.000 0.241 129 D C -1.234 174.941 176.300 -0.209 0.000 1.087 129 D CA -0.230 53.682 54.000 -0.145 0.000 0.851 129 D CB 3.257 44.052 40.800 -0.007 0.000 1.474 129 D HN 0.240 nan 8.370 nan 0.000 0.478 130 V N 1.767 121.426 119.914 -0.425 0.000 2.524 130 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 130 V C -0.252 175.453 176.094 -0.648 0.000 1.035 130 V CA -0.442 61.537 62.300 -0.535 0.000 0.867 130 V CB 1.992 33.420 31.823 -0.659 0.000 1.004 130 V HN 0.551 nan 8.190 nan 0.000 0.426 131 T N 3.849 118.191 114.554 -0.353 0.000 2.863 131 T HA 0.735 5.085 4.350 -0.000 0.000 0.285 131 T C -0.593 174.020 174.700 -0.145 0.000 1.009 131 T CA -0.605 61.331 62.100 -0.274 0.000 0.989 131 T CB 2.154 70.915 68.868 -0.178 0.000 1.004 131 T HN 0.332 nan 8.240 nan 0.000 0.455 132 V N 2.955 122.818 119.914 -0.086 0.000 2.540 132 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 132 V C -0.116 176.071 176.094 0.156 0.000 1.035 132 V CA -1.007 61.363 62.300 0.117 0.000 0.873 132 V CB 1.838 33.894 31.823 0.389 0.000 0.992 132 V HN 0.882 nan 8.190 nan 0.000 0.428 133 N N 5.055 123.810 118.700 0.091 0.000 2.546 133 N HA 0.453 5.193 4.740 -0.000 0.000 0.238 133 N C -0.908 174.602 175.510 -0.000 0.000 0.984 133 N CA -0.351 52.719 53.050 0.033 0.000 0.935 133 N CB 0.946 39.418 38.487 -0.026 0.000 1.122 133 N HN 0.606 nan 8.380 nan 0.000 0.510 134 L N 2.193 123.426 121.223 0.018 0.000 2.439 134 L HA 0.674 5.014 4.340 -0.000 0.000 0.259 134 L C 0.318 177.072 176.870 -0.193 0.000 1.129 134 L CA -0.650 54.155 54.840 -0.058 0.000 0.803 134 L CB 1.393 43.450 42.059 -0.003 0.000 1.161 134 L HN 0.173 nan 8.230 nan 0.000 0.462 135 V N 0.416 120.179 119.914 -0.252 0.000 3.298 135 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 135 V C -1.230 174.738 176.094 -0.210 0.000 1.699 135 V CA -0.729 61.406 62.300 -0.275 0.000 1.039 135 V CB 2.640 34.163 31.823 -0.500 0.000 1.243 135 V HN 0.753 nan 8.190 nan 0.000 0.472 136 R N 2.582 123.011 120.500 -0.119 0.000 2.532 136 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 136 R C -2.050 174.283 176.300 0.056 0.000 1.032 136 R CA -1.520 54.536 56.100 -0.074 0.000 1.089 136 R CB 0.700 30.891 30.300 -0.183 0.000 1.098 136 R HN 0.494 nan 8.270 nan 0.000 0.526 137 P HA -0.141 nan 4.420 nan 0.000 0.233 137 P C 0.050 177.413 177.300 0.105 0.000 1.157 137 P CA 1.093 64.231 63.100 0.064 0.000 0.764 137 P CB 0.062 31.783 31.700 0.035 0.000 0.798 138 G N -2.463 106.440 108.800 0.171 0.000 4.613 138 G HA2 0.013 3.973 3.960 -0.000 0.000 0.232 138 G HA3 0.013 3.973 3.960 -0.000 0.000 0.232 138 G C -0.181 174.808 174.900 0.148 0.000 0.947 138 G CA -0.146 45.019 45.100 0.109 0.000 0.715 138 G HN 0.024 nan 8.290 nan 0.000 0.518 139 Y N 0.875 121.195 120.300 0.033 0.000 2.490 139 Y HA 0.146 4.696 4.550 -0.000 0.000 0.285 139 Y C 2.495 178.400 175.900 0.008 0.000 1.117 139 Y CA 0.680 58.797 58.100 0.028 0.000 1.262 139 Y CB 0.212 38.689 38.460 0.028 0.000 1.043 139 Y HN 0.356 nan 8.280 nan 0.000 0.553 140 R N -0.195 120.343 120.500 0.064 0.000 2.211 140 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 140 R C 1.489 177.741 176.300 -0.081 0.000 1.144 140 R CA 1.534 57.626 56.100 -0.014 0.000 0.992 140 R CB -0.349 29.962 30.300 0.017 0.000 0.869 140 R HN 0.307 nan 8.270 nan 0.000 0.462 141 V N 0.430 120.291 119.914 -0.089 0.000 2.594 141 V HA -0.146 3.974 4.120 -0.000 0.000 0.253 141 V C 1.899 177.907 176.094 -0.144 0.000 1.069 141 V CA 1.824 64.064 62.300 -0.100 0.000 1.082 141 V CB -0.386 31.380 31.823 -0.094 0.000 0.680 141 V HN 0.480 nan 8.190 nan 0.000 0.469 142 A N -1.559 121.111 122.820 -0.250 0.000 2.545 142 A HA 0.300 4.620 4.320 -0.000 0.000 0.277 142 A C 1.633 179.027 177.584 -0.317 0.000 1.301 142 A CA -0.027 51.831 52.037 -0.300 0.000 0.935 142 A CB 0.058 18.816 19.000 -0.404 0.000 1.093 142 A HN 0.271 nan 8.150 nan 0.000 0.519 143 K N -0.022 120.241 120.400 -0.228 0.000 2.544 143 K HA 0.104 4.424 4.320 -0.000 0.000 0.213 143 K C 0.998 177.552 176.600 -0.077 0.000 1.392 143 K CA 0.167 56.366 56.287 -0.146 0.000 0.980 143 K CB 0.425 32.858 32.500 -0.112 0.000 1.177 143 K HN 0.762 nan 8.250 nan 0.000 0.570 144 R N 0.861 121.319 120.500 -0.070 0.000 3.038 144 R HA 0.157 4.497 4.340 -0.000 0.000 0.263 144 R C 0.138 176.414 176.300 -0.041 0.000 1.208 144 R CA 0.141 56.215 56.100 -0.044 0.000 1.116 144 R CB 0.203 30.480 30.300 -0.039 0.000 1.045 144 R HN -0.281 nan 8.270 nan 0.000 0.549 145 D N -0.511 119.871 120.400 -0.031 0.000 2.943 145 D HA 0.076 4.716 4.640 -0.000 0.000 0.282 145 D C -0.178 176.106 176.300 -0.027 0.000 1.148 145 D CA 0.572 54.556 54.000 -0.027 0.000 1.006 145 D CB -0.003 40.784 40.800 -0.020 0.000 1.168 145 D HN 0.313 nan 8.370 nan 0.000 0.450 146 K N 1.155 121.541 120.400 -0.023 0.000 2.447 146 K HA 0.309 4.629 4.320 -0.000 0.000 0.281 146 K C 0.476 177.061 176.600 -0.026 0.000 1.031 146 K CA 0.515 56.789 56.287 -0.022 0.000 1.019 146 K CB 0.684 33.173 32.500 -0.018 0.000 0.918 146 K HN 0.204 nan 8.250 nan 0.000 0.476 147 A N 2.093 124.898 122.820 -0.025 0.000 2.798 147 A HA -0.221 4.099 4.320 -0.000 0.000 0.282 147 A C 0.470 178.033 177.584 -0.036 0.000 1.464 147 A CA 1.036 53.057 52.037 -0.027 0.000 0.844 147 A CB -2.462 16.523 19.000 -0.025 0.000 1.006 147 A HN 0.837 nan 8.150 nan 0.000 0.577 148 S N -1.200 114.476 115.700 -0.040 0.000 2.558 148 S HA 0.484 4.954 4.470 -0.000 0.000 0.293 148 S C 0.067 174.635 174.600 -0.054 0.000 1.292 148 S CA 0.431 58.599 58.200 -0.054 0.000 1.063 148 S CB 1.028 64.194 63.200 -0.057 0.000 0.831 148 S HN 0.805 nan 8.310 nan 0.000 0.499 149 R N 1.050 121.510 120.500 -0.067 0.000 2.698 149 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 149 R C -0.464 175.789 176.300 -0.078 0.000 1.001 149 R CA -0.410 55.654 56.100 -0.060 0.000 0.896 149 R CB 2.136 32.406 30.300 -0.050 0.000 1.218 149 R HN 0.792 nan 8.270 nan 0.000 0.462 150 S N 2.265 117.928 115.700 -0.061 0.000 2.592 150 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 150 S C 0.134 174.709 174.600 -0.041 0.000 1.326 150 S CA -0.589 57.573 58.200 -0.063 0.000 1.024 150 S CB 0.353 63.532 63.200 -0.035 0.000 0.921 150 S HN 0.391 nan 8.310 nan 0.000 0.527 151 I N 4.808 125.364 120.570 -0.022 0.000 2.517 151 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 151 I C -1.883 174.272 176.117 0.063 0.000 1.106 151 I CA -2.096 59.227 61.300 0.038 0.000 1.402 151 I CB -0.144 37.940 38.000 0.140 0.000 1.399 151 I HN 0.468 nan 8.210 nan 0.000 0.535 152 P HA 0.007 nan 4.420 nan 0.000 0.267 152 P C 1.215 178.566 177.300 0.084 0.000 1.201 152 P CA 0.123 63.259 63.100 0.060 0.000 0.775 152 P CB 0.426 32.159 31.700 0.056 0.000 0.854 153 T N -0.703 113.888 114.554 0.062 0.000 2.849 153 T HA -0.208 4.142 4.350 -0.000 0.000 0.270 153 T C 1.226 175.962 174.700 0.061 0.000 1.066 153 T CA 1.363 63.497 62.100 0.058 0.000 1.130 153 T CB -0.432 68.461 68.868 0.041 0.000 0.864 153 T HN 0.232 nan 8.240 nan 0.000 0.481 154 K N 0.547 120.990 120.400 0.072 0.000 2.031 154 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 154 K C 2.212 178.857 176.600 0.076 0.000 1.049 154 K CA 1.305 57.633 56.287 0.068 0.000 0.939 154 K CB -0.745 31.801 32.500 0.077 0.000 0.717 154 K HN 0.508 nan 8.250 nan 0.000 0.438 155 H N 0.523 119.610 119.070 0.027 0.000 2.559 155 H HA 0.139 4.694 4.556 -0.000 0.000 0.273 155 H C -0.067 175.281 175.328 0.033 0.000 1.000 155 H CA 0.262 56.327 56.048 0.028 0.000 1.195 155 H CB 0.339 30.121 29.762 0.034 0.000 1.368 155 H HN -0.104 nan 8.280 nan 0.000 0.592 156 R N 0.588 121.143 120.500 0.091 0.000 2.641 156 R HA 0.073 4.413 4.340 -0.000 0.000 0.269 156 R C -0.362 175.932 176.300 -0.010 0.000 1.074 156 R CA -0.665 55.474 56.100 0.066 0.000 1.133 156 R CB 0.646 30.995 30.300 0.081 0.000 1.029 156 R HN 0.153 nan 8.270 nan 0.000 0.488 157 L N 2.298 123.510 121.223 -0.019 0.000 2.417 157 L HA 0.124 4.464 4.340 -0.000 0.000 0.268 157 L C -0.351 176.511 176.870 -0.012 0.000 1.158 157 L CA 0.285 55.098 54.840 -0.045 0.000 0.819 157 L CB 0.537 42.560 42.059 -0.059 0.000 1.112 157 L HN 0.511 nan 8.230 nan 0.000 0.458 158 N N 4.220 122.904 118.700 -0.026 0.000 2.472 158 N HA 0.479 5.219 4.740 -0.000 0.000 0.289 158 N C -2.104 173.393 175.510 -0.021 0.000 1.156 158 N CA -1.202 51.837 53.050 -0.019 0.000 0.940 158 N CB 0.769 39.234 38.487 -0.037 0.000 1.200 158 N HN 0.357 nan 8.380 nan 0.000 0.511 159 P HA -0.144 nan 4.420 nan 0.000 0.214 159 P C 0.681 177.833 177.300 -0.247 0.000 1.162 159 P CA 1.468 64.525 63.100 -0.072 0.000 0.879 159 P CB 0.147 31.821 31.700 -0.044 0.000 0.786 160 A N -0.302 122.408 122.820 -0.184 0.000 1.873 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 160 A C 2.286 179.774 177.584 -0.160 0.000 1.186 160 A CA 1.957 53.875 52.037 -0.198 0.000 0.616 160 A CB -1.632 17.292 19.000 -0.128 0.000 0.823 160 A HN 0.115 nan 8.150 nan 0.000 0.442 161 D N -0.187 120.151 120.400 -0.104 0.000 2.263 161 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 161 D C 1.969 178.245 176.300 -0.041 0.000 0.971 161 D CA 1.164 55.122 54.000 -0.069 0.000 0.867 161 D CB -0.002 40.758 40.800 -0.067 0.000 0.929 161 D HN 0.369 nan 8.370 nan 0.000 0.492 162 A N -0.001 122.782 122.820 -0.062 0.000 1.861 162 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 162 A C 2.551 180.110 177.584 -0.042 0.000 1.199 162 A CA 0.850 52.901 52.037 0.024 0.000 0.613 162 A CB -0.702 18.354 19.000 0.093 0.000 0.846 162 A HN 0.135 nan 8.150 nan 0.000 0.446 163 V N 0.441 120.135 119.914 -0.366 0.000 2.282 163 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 163 V C 3.065 179.032 176.094 -0.212 0.000 1.057 163 V CA 2.217 64.225 62.300 -0.487 0.000 1.032 163 V CB -1.431 30.018 31.823 -0.623 0.000 0.645 163 V HN 0.618 nan 8.190 nan 0.000 0.447 164 A N -0.026 122.707 122.820 -0.146 0.000 1.851 164 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 164 A C 2.126 179.681 177.584 -0.049 0.000 1.195 164 A CA 2.302 54.287 52.037 -0.086 0.000 0.622 164 A CB -0.870 18.096 19.000 -0.057 0.000 0.831 164 A HN 0.580 nan 8.150 nan 0.000 0.444 165 F N 0.927 120.811 119.950 -0.110 0.000 2.065 165 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 165 F C 1.959 177.712 175.800 -0.077 0.000 1.112 165 F CA 2.059 60.009 58.000 -0.084 0.000 1.212 165 F CB -0.467 38.491 39.000 -0.069 0.000 0.975 165 F HN 0.215 nan 8.300 nan 0.000 0.476 166 I N 0.496 120.786 120.570 -0.467 0.000 2.127 166 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 166 I C 2.559 178.457 176.117 -0.364 0.000 1.075 166 I CA 2.017 63.002 61.300 -0.525 0.000 1.334 166 I CB -0.860 36.977 38.000 -0.272 0.000 1.040 166 I HN 0.302 nan 8.210 nan 0.000 0.405 167 E N 0.563 120.620 120.200 -0.239 0.000 2.267 167 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 167 E C 2.016 178.496 176.600 -0.200 0.000 0.998 167 E CA 1.145 57.438 56.400 -0.179 0.000 0.830 167 E CB 0.003 29.619 29.700 -0.139 0.000 0.751 167 E HN 0.295 nan 8.360 nan 0.000 0.491 168 S N -0.314 115.238 115.700 -0.246 0.000 2.603 168 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 168 S C -0.213 174.202 174.600 -0.309 0.000 0.972 168 S CA 0.704 58.762 58.200 -0.236 0.000 0.935 168 S CB -0.023 63.064 63.200 -0.188 0.000 0.769 168 S HN 0.182 nan 8.310 nan 0.000 0.536 169 T N 1.092 115.445 114.554 -0.336 0.000 3.135 169 T HA 0.364 4.714 4.350 -0.000 0.000 0.357 169 T C -1.066 173.493 174.700 -0.236 0.000 1.112 169 T CA -0.554 61.303 62.100 -0.405 0.000 1.290 169 T CB -0.119 68.572 68.868 -0.295 0.000 1.018 169 T HN 0.291 nan 8.240 nan 0.000 0.527 170 Y N 1.248 121.496 120.300 -0.086 0.000 3.380 170 Y HA -0.235 4.315 4.550 -0.000 0.000 0.211 170 Y C 0.352 176.213 175.900 -0.066 0.000 1.394 170 Y CA 0.680 58.741 58.100 -0.065 0.000 1.479 170 Y CB -2.094 36.334 38.460 -0.053 0.000 1.483 170 Y HN 0.971 nan 8.280 nan 0.000 0.566 171 D N -3.526 116.877 120.400 0.006 0.000 2.890 171 D HA 0.621 5.261 4.640 -0.000 0.000 0.306 171 D C -1.403 174.871 176.300 -0.043 0.000 1.280 171 D CA -0.925 53.069 54.000 -0.010 0.000 0.742 171 D CB 0.909 41.700 40.800 -0.015 0.000 1.266 171 D HN -0.017 nan 8.370 nan 0.000 0.433 172 V N -0.080 119.813 119.914 -0.036 0.000 2.864 172 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 172 V C 0.478 176.549 176.094 -0.038 0.000 1.073 172 V CA -0.780 61.496 62.300 -0.041 0.000 0.956 172 V CB 1.321 33.128 31.823 -0.027 0.000 1.023 172 V HN 0.832 nan 8.190 nan 0.000 0.435 173 E N 1.988 122.160 120.200 -0.046 0.000 4.127 173 E HA 0.568 4.918 4.350 -0.000 0.000 0.334 173 E C -0.217 176.376 176.600 -0.012 0.000 1.483 173 E CA -0.543 55.833 56.400 -0.040 0.000 1.817 173 E CB 0.384 30.038 29.700 -0.078 0.000 1.406 173 E HN 0.387 nan 8.360 nan 0.000 0.813 174 V N 0.000 119.911 119.914 -0.006 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.308 62.300 0.013 0.000 1.235 174 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556