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 2cjy_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 30 G N 0.454 109.252 108.800 -0.003 0.000 2.588 30 G HA2 0.509 4.469 3.960 0.000 0.000 0.278 30 G HA3 0.509 4.469 3.960 0.000 0.000 0.278 30 G C -0.104 174.794 174.900 -0.003 0.000 1.307 30 G CA -0.738 44.360 45.100 -0.003 0.000 1.016 30 G HN 0.800 nan 8.290 nan 0.000 0.503 31 I N 0.313 120.881 120.570 -0.003 0.000 2.752 31 I HA 0.066 4.236 4.170 0.000 0.000 0.289 31 I C 0.757 176.872 176.117 -0.004 0.000 1.197 31 I CA 0.611 61.910 61.300 -0.003 0.000 1.432 31 I CB 0.932 38.930 38.000 -0.003 0.000 1.359 31 I HN 0.248 nan 8.210 nan 0.000 0.571 32 S N 6.197 121.895 115.700 -0.004 0.000 2.478 32 S HA 0.541 5.011 4.470 0.000 0.000 0.312 32 S C 0.547 175.144 174.600 -0.006 0.000 1.094 32 S CA -0.779 57.419 58.200 -0.005 0.000 1.081 32 S CB 1.081 64.278 63.200 -0.004 0.000 1.007 32 S HN 0.573 nan 8.310 nan 0.000 0.475 33 L N 2.372 123.590 121.223 -0.008 0.000 2.425 33 L HA 0.314 4.654 4.340 0.000 0.000 0.215 33 L C 0.026 176.885 176.870 -0.017 0.000 1.065 33 L CA -0.008 54.825 54.840 -0.012 0.000 0.842 33 L CB -0.233 41.819 42.059 -0.012 0.000 1.033 33 L HN 0.623 nan 8.230 nan 0.000 0.474 34 D N 1.290 121.679 120.400 -0.017 0.000 2.689 34 D HA -0.188 4.452 4.640 0.000 0.000 0.237 34 D C 0.396 176.664 176.300 -0.053 0.000 1.148 34 D CA 0.481 54.465 54.000 -0.026 0.000 0.656 34 D CB -0.967 39.821 40.800 -0.020 0.000 1.050 34 D HN 0.383 nan 8.370 nan 0.000 0.426 35 N N -0.478 118.192 118.700 -0.050 0.000 2.353 35 N HA -0.025 4.715 4.740 0.000 0.000 0.185 35 N C 0.577 176.028 175.510 -0.099 0.000 1.098 35 N CA 0.424 53.432 53.050 -0.069 0.000 0.872 35 N CB 0.570 39.032 38.487 -0.041 0.000 0.970 35 N HN 0.422 nan 8.380 nan 0.000 0.467 36 S N -0.597 115.056 115.700 -0.078 0.000 2.542 36 S HA 0.456 4.926 4.470 0.000 0.000 0.293 36 S C -0.651 173.930 174.600 -0.031 0.000 1.089 36 S CA -0.810 57.355 58.200 -0.059 0.000 0.961 36 S CB 1.244 64.455 63.200 0.019 0.000 1.062 36 S HN -0.012 nan 8.310 nan 0.000 0.483 37 Y N 1.845 122.181 120.300 0.061 0.000 2.597 37 Y HA 0.181 4.732 4.550 0.000 0.000 0.336 37 Y C 1.198 177.154 175.900 0.094 0.000 1.216 37 Y CA 0.235 58.384 58.100 0.083 0.000 1.463 37 Y CB 0.584 39.099 38.460 0.091 0.000 1.303 37 Y HN 0.712 nan 8.280 nan 0.000 0.576 38 K N 3.874 124.458 120.400 0.306 0.000 2.363 38 K HA 0.071 4.391 4.320 0.000 0.000 0.289 38 K C -0.174 176.597 176.600 0.286 0.000 1.063 38 K CA -0.055 56.362 56.287 0.216 0.000 0.967 38 K CB 0.114 32.716 32.500 0.171 0.000 0.987 38 K HN 0.671 nan 8.250 nan 0.000 0.473 39 M N 3.733 123.448 119.600 0.191 0.000 2.589 39 M HA 0.032 4.512 4.480 0.000 0.000 0.344 39 M C -0.268 176.107 176.300 0.126 0.000 1.168 39 M CA 0.036 55.444 55.300 0.180 0.000 0.956 39 M CB 0.304 32.982 32.600 0.131 0.000 1.370 39 M HN 0.564 nan 8.290 nan 0.000 0.518 40 D N -0.931 119.518 120.400 0.082 0.000 2.525 40 D HA 0.050 4.690 4.640 0.000 0.000 0.229 40 D C 0.019 176.315 176.300 -0.006 0.000 1.202 40 D CA -0.315 53.695 54.000 0.016 0.000 0.828 40 D CB -0.447 40.336 40.800 -0.029 0.000 1.008 40 D HN 0.079 nan 8.370 nan 0.000 0.493 41 Y N 0.892 121.193 120.300 0.002 0.000 2.335 41 Y HA 0.169 4.719 4.550 -0.000 0.000 0.348 41 Y C -0.784 175.109 175.900 -0.011 0.000 1.280 41 Y CA -1.481 56.621 58.100 0.003 0.000 1.504 41 Y CB -0.014 38.453 38.460 0.011 0.000 1.366 41 Y HN -0.136 nan 8.280 nan 0.000 0.621 42 P HA -0.152 nan 4.420 nan 0.000 0.217 42 P C -0.789 176.543 177.300 0.052 0.000 1.148 42 P CA 1.682 64.830 63.100 0.079 0.000 0.828 42 P CB 0.286 32.030 31.700 0.074 0.000 0.783 43 E N -2.149 118.089 120.200 0.063 0.000 2.238 43 E HA 0.258 4.608 4.350 0.000 0.000 0.267 43 E C 0.690 177.258 176.600 -0.053 0.000 0.887 43 E CA -0.725 55.672 56.400 -0.005 0.000 0.769 43 E CB 1.231 30.928 29.700 -0.004 0.000 1.187 43 E HN -0.179 nan 8.360 nan 0.000 0.416 44 M N 0.865 120.353 119.600 -0.187 0.000 2.200 44 M HA 0.093 4.573 4.480 0.000 0.000 0.265 44 M C 0.874 176.956 176.300 -0.364 0.000 1.066 44 M CA 1.304 56.369 55.300 -0.392 0.000 1.127 44 M CB -0.783 31.316 32.600 -0.834 0.000 1.379 44 M HN 0.830 nan 8.290 nan 0.000 0.420 45 G N -0.215 108.456 108.800 -0.214 0.000 2.343 45 G HA2 0.030 3.990 3.960 0.000 0.000 0.465 45 G HA3 0.030 3.990 3.960 0.000 0.000 0.465 45 G C -1.190 173.823 174.900 0.189 0.000 1.282 45 G CA -1.044 44.083 45.100 0.045 0.000 0.996 45 G HN 0.224 nan 8.290 nan 0.000 0.521 46 L N -0.776 120.607 121.223 0.267 0.000 2.399 46 L HA 0.621 4.961 4.340 0.000 0.000 0.266 46 L C 0.540 177.385 176.870 -0.041 0.000 1.114 46 L CA -0.704 54.247 54.840 0.186 0.000 0.804 46 L CB 1.633 43.866 42.059 0.290 0.000 1.146 46 L HN 0.747 nan 8.230 nan 0.000 0.451 47 C N 4.783 123.989 119.300 -0.156 0.000 2.534 47 C HA 0.476 4.936 4.460 0.000 0.000 0.309 47 C C -0.182 174.590 174.990 -0.364 0.000 1.072 47 C CA -0.670 58.048 59.018 -0.500 0.000 1.441 47 C CB -0.583 26.802 27.740 -0.590 0.000 1.906 47 C HN 0.534 nan 8.230 nan 0.000 0.429 48 I N 6.842 127.163 120.570 -0.415 0.000 2.325 48 I HA 0.363 4.533 4.170 0.000 0.000 0.291 48 I C 0.245 176.221 176.117 -0.235 0.000 1.019 48 I CA -0.257 60.915 61.300 -0.214 0.000 1.302 48 I CB 0.986 38.940 38.000 -0.075 0.000 1.401 48 I HN 0.557 nan 8.210 nan 0.000 0.485 49 I N 7.375 127.855 120.570 -0.151 0.000 2.355 49 I HA 0.382 4.553 4.170 0.000 0.000 0.288 49 I C -0.008 176.073 176.117 -0.060 0.000 0.999 49 I CA -0.408 60.818 61.300 -0.124 0.000 1.163 49 I CB 1.521 39.458 38.000 -0.105 0.000 1.316 49 I HN 0.319 nan 8.210 nan 0.000 0.454 50 I N 5.786 126.333 120.570 -0.039 0.000 2.330 50 I HA 0.197 4.367 4.170 0.000 0.000 0.286 50 I C -0.188 175.925 176.117 -0.006 0.000 1.025 50 I CA -0.328 60.967 61.300 -0.008 0.000 1.197 50 I CB 0.968 38.982 38.000 0.024 0.000 1.358 50 I HN 0.520 nan 8.210 nan 0.000 0.467 51 N N 5.852 124.542 118.700 -0.016 0.000 2.609 51 N HA 0.211 4.952 4.740 0.000 0.000 0.234 51 N C -0.915 174.572 175.510 -0.037 0.000 1.001 51 N CA -0.393 52.647 53.050 -0.015 0.000 0.926 51 N CB 0.412 38.889 38.487 -0.017 0.000 1.130 51 N HN 0.336 nan 8.380 nan 0.000 0.510 52 N N 2.452 121.134 118.700 -0.030 0.000 2.462 52 N HA 0.139 4.879 4.740 0.000 0.000 0.242 52 N C 0.508 175.964 175.510 -0.090 0.000 1.010 52 N CA -0.134 52.826 53.050 -0.149 0.000 0.939 52 N CB 1.637 40.031 38.487 -0.155 0.000 1.127 52 N HN 0.591 nan 8.380 nan 0.000 0.509 53 K N 1.715 122.034 120.400 -0.135 0.000 2.286 53 K HA 0.215 4.535 4.320 0.000 0.000 0.203 53 K C -0.353 176.292 176.600 0.075 0.000 1.078 53 K CA 0.326 56.630 56.287 0.028 0.000 0.957 53 K CB 0.420 32.929 32.500 0.014 0.000 1.018 53 K HN 0.345 nan 8.250 nan 0.000 0.484 54 N N 0.852 119.483 118.700 -0.115 0.000 2.419 54 N HA 0.216 4.956 4.740 0.000 0.000 0.277 54 N C -1.256 174.137 175.510 -0.195 0.000 1.006 54 N CA -0.160 52.889 53.050 -0.002 0.000 0.923 54 N CB 1.128 39.623 38.487 0.013 0.000 1.140 54 N HN -0.057 nan 8.380 nan 0.000 0.488 55 F N 0.067 120.089 119.950 0.120 0.000 2.507 55 F HA 0.314 4.841 4.527 0.001 0.000 0.327 55 F C 1.246 177.168 175.800 0.202 0.000 1.068 55 F CA -0.763 57.317 58.000 0.134 0.000 0.965 55 F CB 0.792 39.853 39.000 0.101 0.000 1.192 55 F HN 0.272 nan 8.300 nan 0.000 0.476 56 H N 1.156 120.343 119.070 0.195 0.000 3.034 56 H HA -0.029 4.527 4.556 0.000 0.000 0.324 56 H C 1.028 176.427 175.328 0.117 0.000 1.015 56 H CA -0.188 55.932 56.048 0.121 0.000 1.429 56 H CB 1.079 30.901 29.762 0.099 0.000 1.429 56 H HN 0.535 nan 8.280 nan 0.000 0.585 57 K N 2.049 122.556 120.400 0.179 0.000 2.089 57 K HA -0.222 4.098 4.320 0.000 0.000 0.210 57 K C 2.126 178.786 176.600 0.100 0.000 1.048 57 K CA 1.900 58.251 56.287 0.108 0.000 0.926 57 K CB -0.264 32.272 32.500 0.059 0.000 0.714 57 K HN 0.635 nan 8.250 nan 0.000 0.448 58 S N -0.866 114.905 115.700 0.119 0.000 2.420 58 S HA -0.203 4.267 4.470 0.000 0.000 0.237 58 S C 1.955 176.612 174.600 0.096 0.000 1.023 58 S CA 1.664 59.924 58.200 0.101 0.000 0.991 58 S CB -1.258 62.013 63.200 0.118 0.000 0.792 58 S HN 0.603 nan 8.310 nan 0.000 0.488 59 T N -2.489 112.138 114.554 0.122 0.000 3.043 59 T HA 0.392 4.742 4.350 0.000 0.000 0.263 59 T C 1.776 176.478 174.700 0.003 0.000 1.094 59 T CA 0.903 63.055 62.100 0.087 0.000 1.127 59 T CB -0.784 68.164 68.868 0.134 0.000 0.905 59 T HN 1.302 nan 8.240 nan 0.000 0.490 60 G N 1.526 110.324 108.800 -0.003 0.000 2.148 60 G HA2 -0.209 3.752 3.960 0.000 0.000 0.254 60 G HA3 -0.209 3.752 3.960 0.000 0.000 0.254 60 G C 0.061 174.862 174.900 -0.165 0.000 0.981 60 G CA 0.243 45.306 45.100 -0.061 0.000 0.670 60 G HN 0.495 nan 8.290 nan 0.000 0.528 61 M N 2.012 121.484 119.600 -0.213 0.000 2.216 61 M HA 0.353 4.833 4.480 0.000 0.000 0.356 61 M C 1.262 177.404 176.300 -0.262 0.000 1.205 61 M CA 0.016 55.010 55.300 -0.510 0.000 1.122 61 M CB 0.606 32.712 32.600 -0.823 0.000 1.571 61 M HN 0.466 nan 8.290 nan 0.000 0.464 62 T N 0.067 114.468 114.554 -0.256 0.000 2.868 62 T HA 0.379 4.729 4.350 0.000 0.000 0.292 62 T C 0.518 175.337 174.700 0.199 0.000 1.028 62 T CA -0.932 61.175 62.100 0.011 0.000 1.059 62 T CB 0.497 69.376 68.868 0.018 0.000 0.991 62 T HN 0.685 nan 8.240 nan 0.000 0.531 63 S N 1.176 116.991 115.700 0.192 0.000 2.564 63 S HA 0.268 4.738 4.470 0.000 0.000 0.278 63 S C 0.102 174.802 174.600 0.166 0.000 1.333 63 S CA -0.992 57.354 58.200 0.242 0.000 1.048 63 S CB 0.179 63.470 63.200 0.152 0.000 0.900 63 S HN 0.728 nan 8.310 nan 0.000 0.505 64 R N 2.228 122.830 120.500 0.170 0.000 3.570 64 R HA 0.228 4.568 4.340 0.000 0.000 0.233 64 R C -0.299 176.023 176.300 0.037 0.000 1.492 64 R CA -0.160 55.967 56.100 0.045 0.000 1.504 64 R CB 0.125 30.425 30.300 0.000 0.000 1.314 64 R HN 0.603 nan 8.270 nan 0.000 0.687 65 S N 0.554 116.275 115.700 0.035 0.000 2.563 65 S HA 0.142 4.612 4.470 0.000 0.000 0.294 65 S C 1.464 176.071 174.600 0.012 0.000 1.279 65 S CA 0.953 59.168 58.200 0.025 0.000 1.069 65 S CB 0.990 64.203 63.200 0.022 0.000 0.828 65 S HN 0.908 nan 8.310 nan 0.000 0.497 66 G N 2.345 111.152 108.800 0.011 0.000 2.213 66 G HA2 -0.303 3.658 3.960 0.000 0.000 0.236 66 G HA3 -0.303 3.658 3.960 0.000 0.000 0.236 66 G C 0.968 175.870 174.900 0.005 0.000 0.991 66 G CA 0.515 45.619 45.100 0.006 0.000 0.629 66 G HN 0.718 nan 8.290 nan 0.000 0.517 67 T N 0.294 114.852 114.554 0.007 0.000 2.915 67 T HA -0.006 4.344 4.350 0.000 0.000 0.269 67 T C 1.936 176.639 174.700 0.006 0.000 1.071 67 T CA 2.101 64.205 62.100 0.006 0.000 1.132 67 T CB -0.336 68.540 68.868 0.012 0.000 0.878 67 T HN 0.347 nan 8.240 nan 0.000 0.479 68 D N 0.525 120.929 120.400 0.007 0.000 2.178 68 D HA -0.032 4.608 4.640 0.000 0.000 0.202 68 D C 2.163 178.466 176.300 0.005 0.000 0.974 68 D CA 0.649 54.652 54.000 0.004 0.000 0.841 68 D CB -0.291 40.513 40.800 0.005 0.000 0.953 68 D HN 0.321 nan 8.370 nan 0.000 0.478 69 V N 1.312 121.229 119.914 0.005 0.000 2.358 69 V HA -0.202 3.918 4.120 0.000 0.000 0.246 69 V C 1.875 177.973 176.094 0.005 0.000 1.047 69 V CA 1.583 63.886 62.300 0.004 0.000 1.035 69 V CB -0.346 31.479 31.823 0.003 0.000 0.658 69 V HN 0.040 nan 8.190 nan 0.000 0.452 70 D N 0.557 120.960 120.400 0.005 0.000 2.097 70 D HA -0.114 4.526 4.640 0.000 0.000 0.195 70 D C 2.267 178.574 176.300 0.011 0.000 0.989 70 D CA 1.722 55.727 54.000 0.008 0.000 0.827 70 D CB -0.458 40.345 40.800 0.006 0.000 0.966 70 D HN 0.397 nan 8.370 nan 0.000 0.456 71 A N 0.966 123.790 122.820 0.006 0.000 1.883 71 A HA -0.124 4.196 4.320 0.000 0.000 0.217 71 A C 2.300 179.890 177.584 0.011 0.000 1.186 71 A CA 2.605 54.644 52.037 0.004 0.000 0.624 71 A CB -0.857 18.141 19.000 -0.003 0.000 0.822 71 A HN 0.250 nan 8.150 nan 0.000 0.444 72 A N -0.135 122.691 122.820 0.010 0.000 1.898 72 A HA -0.197 4.123 4.320 0.000 0.000 0.216 72 A C 2.048 179.643 177.584 0.018 0.000 1.181 72 A CA 1.946 53.991 52.037 0.013 0.000 0.620 72 A CB -0.657 18.348 19.000 0.008 0.000 0.819 72 A HN 0.553 nan 8.150 nan 0.000 0.442 73 N N 0.268 118.978 118.700 0.016 0.000 2.120 73 N HA -0.098 4.643 4.740 0.000 0.000 0.188 73 N C 1.608 177.136 175.510 0.031 0.000 1.024 73 N CA 1.573 54.631 53.050 0.013 0.000 0.852 73 N CB -0.449 38.041 38.487 0.006 0.000 1.003 73 N HN 0.488 nan 8.380 nan 0.000 0.424 74 L N 0.363 121.621 121.223 0.059 0.000 2.046 74 L HA -0.089 4.251 4.340 0.000 0.000 0.208 74 L C 2.682 179.658 176.870 0.178 0.000 1.077 74 L CA 1.056 55.982 54.840 0.144 0.000 0.747 74 L CB -0.376 41.752 42.059 0.116 0.000 0.896 74 L HN 0.187 nan 8.230 nan 0.000 0.432 75 R N 0.266 120.820 120.500 0.090 0.000 2.083 75 R HA -0.252 4.088 4.340 0.000 0.000 0.237 75 R C 2.258 178.609 176.300 0.085 0.000 1.137 75 R CA 1.944 58.092 56.100 0.080 0.000 0.951 75 R CB -0.087 30.236 30.300 0.039 0.000 0.851 75 R HN 0.226 nan 8.270 nan 0.000 0.434 76 E N -0.364 119.866 120.200 0.051 0.000 2.072 76 E HA -0.111 4.239 4.350 0.000 0.000 0.191 76 E C 1.676 178.282 176.600 0.010 0.000 0.985 76 E CA 2.199 58.615 56.400 0.028 0.000 0.801 76 E CB -0.277 29.429 29.700 0.009 0.000 0.750 76 E HN 0.305 nan 8.360 nan 0.000 0.452 77 T N -0.105 114.437 114.554 -0.020 0.000 2.684 77 T HA -0.133 4.217 4.350 0.000 0.000 0.267 77 T C 1.399 175.972 174.700 -0.213 0.000 1.036 77 T CA 1.579 63.593 62.100 -0.143 0.000 1.148 77 T CB -0.481 68.248 68.868 -0.232 0.000 0.863 77 T HN 0.155 nan 8.240 nan 0.000 0.436 78 F N 0.978 120.908 119.950 -0.032 0.000 2.456 78 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 78 F C 2.463 178.316 175.800 0.089 0.000 1.104 78 F CA 0.309 58.303 58.000 -0.010 0.000 1.435 78 F CB -0.245 38.669 39.000 -0.143 0.000 1.078 78 F HN -0.023 nan 8.300 nan 0.000 0.546 79 R N 0.593 121.200 120.500 0.179 0.000 2.075 79 R HA -0.142 4.199 4.340 0.000 0.000 0.232 79 R C 1.722 178.076 176.300 0.091 0.000 1.126 79 R CA 1.580 57.757 56.100 0.128 0.000 0.963 79 R CB -0.254 30.093 30.300 0.077 0.000 0.858 79 R HN 0.159 nan 8.270 nan 0.000 0.435 80 N N 0.603 119.333 118.700 0.049 0.000 2.512 80 N HA -0.074 4.667 4.740 0.000 0.000 0.183 80 N C 1.224 176.752 175.510 0.031 0.000 1.073 80 N CA 0.711 53.774 53.050 0.021 0.000 0.911 80 N CB 0.157 38.637 38.487 -0.012 0.000 0.964 80 N HN 0.328 nan 8.380 nan 0.000 0.447 81 L N 0.589 121.858 121.223 0.077 0.000 2.592 81 L HA 0.134 4.474 4.340 0.000 0.000 0.227 81 L C 0.094 177.039 176.870 0.126 0.000 1.127 81 L CA 0.041 54.955 54.840 0.124 0.000 0.884 81 L CB 0.068 42.252 42.059 0.209 0.000 1.065 81 L HN -0.081 nan 8.230 nan 0.000 0.457 82 K N -1.708 118.753 120.400 0.102 0.000 3.291 82 K HA -0.202 4.118 4.320 0.000 0.000 0.290 82 K C -0.720 175.864 176.600 -0.026 0.000 1.235 82 K CA 0.781 57.082 56.287 0.023 0.000 0.848 82 K CB -2.640 29.837 32.500 -0.039 0.000 1.295 82 K HN 0.206 nan 8.250 nan 0.000 0.497 83 Y N 1.167 121.514 120.300 0.078 0.000 2.307 83 Y HA 0.224 4.774 4.550 -0.000 0.000 0.324 83 Y C 1.280 177.202 175.900 0.036 0.000 1.238 83 Y CA -0.474 57.664 58.100 0.064 0.000 1.280 83 Y CB 0.819 39.335 38.460 0.094 0.000 1.248 83 Y HN 0.054 nan 8.280 nan 0.000 0.508 84 E N 2.260 122.557 120.200 0.162 0.000 1.941 84 E HA 0.283 4.634 4.350 0.000 0.000 0.275 84 E C -1.409 175.242 176.600 0.085 0.000 1.113 84 E CA -0.324 56.132 56.400 0.094 0.000 0.878 84 E CB 0.257 29.995 29.700 0.064 0.000 1.070 84 E HN 0.391 nan 8.360 nan 0.000 0.399 85 V N 5.724 125.681 119.914 0.071 0.000 2.488 85 V HA 0.273 4.393 4.120 0.000 0.000 0.277 85 V C 0.330 176.427 176.094 0.005 0.000 1.046 85 V CA -0.116 62.196 62.300 0.020 0.000 0.986 85 V CB 0.960 32.805 31.823 0.036 0.000 0.989 85 V HN 0.619 nan 8.190 nan 0.000 0.475 86 R N 3.638 124.126 120.500 -0.021 0.000 2.476 86 R HA 0.435 4.775 4.340 0.000 0.000 0.305 86 R C -0.787 175.498 176.300 -0.026 0.000 0.965 86 R CA -0.646 55.448 56.100 -0.009 0.000 0.867 86 R CB 1.783 32.088 30.300 0.008 0.000 1.176 86 R HN 0.759 nan 8.270 nan 0.000 0.447 87 N N 1.371 120.061 118.700 -0.017 0.000 2.417 87 N HA 0.293 5.033 4.740 0.000 0.000 0.300 87 N C -1.235 174.268 175.510 -0.013 0.000 1.102 87 N CA -0.524 52.513 53.050 -0.021 0.000 0.886 87 N CB 1.004 39.482 38.487 -0.016 0.000 1.203 87 N HN 0.174 nan 8.380 nan 0.000 0.496 88 K N 2.068 122.459 120.400 -0.015 0.000 2.482 88 K HA 0.413 4.733 4.320 0.000 0.000 0.251 88 K C -1.362 175.226 176.600 -0.019 0.000 0.936 88 K CA -0.740 55.540 56.287 -0.012 0.000 0.791 88 K CB 1.442 33.939 32.500 -0.004 0.000 1.213 88 K HN 0.640 nan 8.250 nan 0.000 0.428 89 N N 1.788 120.474 118.700 -0.023 0.000 2.361 89 N HA 0.190 4.930 4.740 0.000 0.000 0.302 89 N C -1.057 174.421 175.510 -0.054 0.000 1.074 89 N CA -0.380 52.648 53.050 -0.037 0.000 0.850 89 N CB 1.094 39.563 38.487 -0.030 0.000 1.228 89 N HN 0.450 nan 8.380 nan 0.000 0.491 90 D N 0.853 121.195 120.400 -0.097 0.000 2.890 90 D HA -0.180 4.460 4.640 0.000 0.000 0.226 90 D C -0.475 175.764 176.300 -0.102 0.000 1.207 90 D CA 0.848 54.758 54.000 -0.150 0.000 0.764 90 D CB -0.828 39.900 40.800 -0.119 0.000 0.948 90 D HN 0.385 nan 8.370 nan 0.000 0.404 91 L N 0.510 121.678 121.223 -0.091 0.000 2.307 91 L HA 0.361 4.701 4.340 0.000 0.000 0.282 91 L C 1.625 178.458 176.870 -0.062 0.000 1.051 91 L CA -0.764 54.047 54.840 -0.048 0.000 0.804 91 L CB 1.393 43.442 42.059 -0.016 0.000 1.197 91 L HN 0.154 nan 8.230 nan 0.000 0.431 92 T N -1.255 113.272 114.554 -0.045 0.000 2.766 92 T HA 0.135 4.485 4.350 0.000 0.000 0.295 92 T C 1.305 175.995 174.700 -0.017 0.000 1.024 92 T CA -0.581 61.482 62.100 -0.062 0.000 1.018 92 T CB 0.766 69.616 68.868 -0.030 0.000 1.002 92 T HN 0.775 nan 8.240 nan 0.000 0.532 93 R N 0.788 121.281 120.500 -0.011 0.000 2.105 93 R HA -0.158 4.182 4.340 0.000 0.000 0.239 93 R C 1.677 177.990 176.300 0.021 0.000 1.135 93 R CA 1.791 57.896 56.100 0.009 0.000 0.967 93 R CB -0.688 29.609 30.300 -0.005 0.000 0.861 93 R HN 0.703 nan 8.270 nan 0.000 0.442 94 E N 1.173 121.383 120.200 0.017 0.000 2.106 94 E HA -0.130 4.220 4.350 0.000 0.000 0.192 94 E C 1.889 178.503 176.600 0.022 0.000 0.984 94 E CA 1.602 58.017 56.400 0.025 0.000 0.806 94 E CB -0.013 29.701 29.700 0.023 0.000 0.750 94 E HN 0.551 nan 8.360 nan 0.000 0.458 95 E N 0.187 120.396 120.200 0.016 0.000 2.150 95 E HA -0.118 4.232 4.350 0.000 0.000 0.193 95 E C 2.041 178.652 176.600 0.018 0.000 0.985 95 E CA 0.648 57.055 56.400 0.011 0.000 0.814 95 E CB -0.072 29.633 29.700 0.008 0.000 0.752 95 E HN 0.287 nan 8.360 nan 0.000 0.466 96 I N 0.653 121.242 120.570 0.032 0.000 2.179 96 I HA -0.248 3.922 4.170 0.000 0.000 0.242 96 I C 2.319 178.478 176.117 0.071 0.000 1.088 96 I CA 0.827 62.162 61.300 0.057 0.000 1.357 96 I CB -0.168 37.875 38.000 0.072 0.000 1.051 96 I HN -0.007 nan 8.210 nan 0.000 0.409 97 V N 0.616 120.576 119.914 0.077 0.000 2.343 97 V HA -0.289 3.831 4.120 0.000 0.000 0.247 97 V C 2.464 178.534 176.094 -0.041 0.000 1.051 97 V CA 2.022 64.388 62.300 0.109 0.000 1.036 97 V CB -0.642 31.271 31.823 0.149 0.000 0.654 97 V HN 0.479 nan 8.190 nan 0.000 0.451 98 E N -0.116 120.062 120.200 -0.037 0.000 2.077 98 E HA -0.254 4.097 4.350 0.000 0.000 0.193 98 E C 2.198 178.725 176.600 -0.121 0.000 0.989 98 E CA 1.434 57.783 56.400 -0.085 0.000 0.800 98 E CB -0.098 29.580 29.700 -0.038 0.000 0.746 98 E HN 0.445 nan 8.360 nan 0.000 0.452 99 L N 0.697 121.883 121.223 -0.060 0.000 2.017 99 L HA -0.208 4.132 4.340 0.000 0.000 0.208 99 L C 2.258 179.098 176.870 -0.050 0.000 1.073 99 L CA 1.762 56.584 54.840 -0.030 0.000 0.745 99 L CB -0.440 41.633 42.059 0.024 0.000 0.894 99 L HN 0.206 nan 8.230 nan 0.000 0.432 100 M N -0.714 118.851 119.600 -0.059 0.000 2.117 100 M HA -0.211 4.269 4.480 0.000 0.000 0.262 100 M C 2.495 178.457 176.300 -0.564 0.000 1.065 100 M CA 1.743 57.012 55.300 -0.053 0.000 1.114 100 M CB -1.284 31.399 32.600 0.138 0.000 1.361 100 M HN 0.349 nan 8.290 nan 0.000 0.408 101 R N 0.516 120.413 120.500 -1.003 0.000 2.073 101 R HA -0.176 4.165 4.340 0.000 0.000 0.234 101 R C 1.680 177.677 176.300 -0.505 0.000 1.134 101 R CA 1.986 57.389 56.100 -1.163 0.000 0.952 101 R CB -0.100 29.670 30.300 -0.882 0.000 0.850 101 R HN 0.247 nan 8.270 nan 0.000 0.433 102 D N -0.190 120.029 120.400 -0.302 0.000 2.104 102 D HA -0.143 4.497 4.640 0.000 0.000 0.194 102 D C 1.942 178.174 176.300 -0.114 0.000 0.994 102 D CA 1.347 55.250 54.000 -0.161 0.000 0.830 102 D CB -0.252 40.489 40.800 -0.098 0.000 0.959 102 D HN 0.102 nan 8.370 nan 0.000 0.452 103 V N 1.251 121.125 119.914 -0.067 0.000 2.343 103 V HA -0.225 3.895 4.120 0.000 0.000 0.247 103 V C 2.540 178.673 176.094 0.065 0.000 1.051 103 V CA 1.978 64.316 62.300 0.063 0.000 1.036 103 V CB -0.712 31.250 31.823 0.232 0.000 0.654 103 V HN 0.287 nan 8.190 nan 0.000 0.451 104 S N -0.213 115.351 115.700 -0.227 0.000 2.447 104 S HA -0.166 4.304 4.470 0.000 0.000 0.233 104 S C 1.748 176.250 174.600 -0.163 0.000 1.006 104 S CA 1.115 59.048 58.200 -0.444 0.000 0.957 104 S CB -0.398 62.210 63.200 -0.986 0.000 0.773 104 S HN 0.651 nan 8.310 nan 0.000 0.507 105 K N 0.925 121.247 120.400 -0.130 0.000 2.426 105 K HA 0.205 4.525 4.320 0.000 0.000 0.193 105 K C 0.426 176.997 176.600 -0.049 0.000 1.028 105 K CA 0.131 56.370 56.287 -0.080 0.000 1.047 105 K CB 0.175 32.618 32.500 -0.096 0.000 0.821 105 K HN 0.587 nan 8.250 nan 0.000 0.513 106 E N 1.345 121.513 120.200 -0.053 0.000 2.392 106 E HA -0.024 4.326 4.350 0.000 0.000 0.256 106 E C -0.455 176.051 176.600 -0.156 0.000 1.145 106 E CA -0.191 56.116 56.400 -0.154 0.000 0.929 106 E CB 0.530 30.049 29.700 -0.301 0.000 0.998 106 E HN -0.028 nan 8.360 nan 0.000 0.442 107 D N 1.013 121.309 120.400 -0.173 0.000 2.411 107 D HA 0.023 4.663 4.640 0.000 0.000 0.225 107 D C -0.081 176.125 176.300 -0.157 0.000 1.156 107 D CA -0.012 53.933 54.000 -0.092 0.000 0.874 107 D CB 0.211 40.979 40.800 -0.054 0.000 1.034 107 D HN 0.449 nan 8.370 nan 0.000 0.502 108 H N 2.221 121.274 119.070 -0.028 0.000 2.524 108 H HA 0.072 4.628 4.556 0.000 0.000 0.280 108 H C 1.528 176.813 175.328 -0.072 0.000 1.018 108 H CA -0.120 55.905 56.048 -0.038 0.000 1.165 108 H CB 0.581 30.320 29.762 -0.038 0.000 1.411 108 H HN 0.318 nan 8.280 nan 0.000 0.569 109 S N 1.005 116.730 115.700 0.042 0.000 2.380 109 S HA -0.161 4.309 4.470 0.000 0.000 0.229 109 S C 1.737 176.350 174.600 0.022 0.000 1.043 109 S CA 1.404 59.620 58.200 0.028 0.000 1.038 109 S CB -0.002 63.228 63.200 0.050 0.000 0.872 109 S HN 0.503 nan 8.310 nan 0.000 0.456 110 K N 0.460 120.882 120.400 0.037 0.000 2.437 110 K HA 0.179 4.499 4.320 0.000 0.000 0.198 110 K C 0.008 176.633 176.600 0.042 0.000 1.024 110 K CA 0.065 56.416 56.287 0.106 0.000 1.148 110 K CB 0.355 32.907 32.500 0.087 0.000 0.860 110 K HN 0.195 nan 8.250 nan 0.000 0.515 111 R N -0.105 120.333 120.500 -0.104 0.000 2.460 111 R HA 0.229 4.569 4.340 0.000 0.000 0.303 111 R C 0.536 176.621 176.300 -0.357 0.000 0.968 111 R CA -0.309 55.726 56.100 -0.108 0.000 0.889 111 R CB 1.599 31.922 30.300 0.037 0.000 1.123 111 R HN -0.073 nan 8.270 nan 0.000 0.455 112 S N 0.362 115.940 115.700 -0.205 0.000 2.414 112 S HA -0.057 4.413 4.470 0.000 0.000 0.227 112 S C 0.679 175.204 174.600 -0.124 0.000 1.022 112 S CA 0.914 59.012 58.200 -0.170 0.000 0.958 112 S CB 0.091 63.352 63.200 0.102 0.000 0.797 112 S HN 0.794 nan 8.310 nan 0.000 0.493 113 S N -0.393 115.277 115.700 -0.050 0.000 2.727 113 S HA 0.734 5.204 4.470 0.000 0.000 0.278 113 S C -1.629 173.046 174.600 0.125 0.000 1.186 113 S CA -0.932 57.272 58.200 0.006 0.000 0.836 113 S CB 1.395 64.624 63.200 0.048 0.000 1.186 113 S HN 0.140 nan 8.310 nan 0.000 0.499 114 F N 0.568 120.446 119.950 -0.120 0.000 2.574 114 F HA 0.767 5.294 4.527 0.000 0.000 0.313 114 F C -1.776 173.800 175.800 -0.373 0.000 1.130 114 F CA -0.631 57.239 58.000 -0.216 0.000 0.936 114 F CB 1.880 40.658 39.000 -0.370 0.000 1.219 114 F HN 0.603 nan 8.300 nan 0.000 0.445 115 V N 5.088 124.188 119.914 -1.357 0.000 2.588 115 V HA 0.512 4.632 4.120 0.000 0.000 0.304 115 V C -1.113 174.030 176.094 -1.585 0.000 1.042 115 V CA -0.879 60.627 62.300 -1.325 0.000 0.877 115 V CB 1.662 32.790 31.823 -1.159 0.000 0.996 115 V HN 1.003 nan 8.190 nan 0.000 0.425 116 C N 5.777 124.279 119.300 -1.331 0.000 2.431 116 C HA 0.840 5.300 4.460 0.000 0.000 0.321 116 C C -0.667 174.011 174.990 -0.521 0.000 1.202 116 C CA -0.180 58.306 59.018 -0.887 0.000 1.398 116 C CB 0.739 28.011 27.740 -0.779 0.000 2.047 116 C HN 0.723 nan 8.230 nan 0.000 0.465 117 V N 7.286 126.984 119.914 -0.359 0.000 2.459 117 V HA 0.520 4.640 4.120 0.000 0.000 0.295 117 V C -0.305 175.739 176.094 -0.084 0.000 1.029 117 V CA -0.395 61.779 62.300 -0.210 0.000 0.874 117 V CB 1.576 33.263 31.823 -0.226 0.000 0.985 117 V HN 0.775 nan 8.190 nan 0.000 0.438 118 L N 6.155 127.371 121.223 -0.011 0.000 2.319 118 L HA 0.602 4.942 4.340 0.000 0.000 0.281 118 L C -0.856 176.037 176.870 0.040 0.000 1.005 118 L CA -0.365 54.498 54.840 0.039 0.000 0.828 118 L CB 1.483 43.595 42.059 0.088 0.000 1.227 118 L HN 0.439 nan 8.230 nan 0.000 0.415 119 L N 3.304 124.551 121.223 0.041 0.000 2.318 119 L HA 0.695 5.035 4.340 0.000 0.000 0.277 119 L C -0.079 176.840 176.870 0.082 0.000 1.008 119 L CA -0.008 54.857 54.840 0.041 0.000 0.846 119 L CB 1.541 43.611 42.059 0.018 0.000 1.220 119 L HN 0.684 nan 8.230 nan 0.000 0.423 120 S N 0.355 116.112 115.700 0.096 0.000 2.671 120 S HA 0.402 4.873 4.470 0.000 0.000 0.270 120 S C -1.225 173.412 174.600 0.061 0.000 1.166 120 S CA -0.716 57.594 58.200 0.183 0.000 0.868 120 S CB 1.086 64.485 63.200 0.332 0.000 1.190 120 S HN 0.590 nan 8.310 nan 0.000 0.494 121 H N 0.062 119.195 119.070 0.105 0.000 2.603 121 H HA 0.614 5.170 4.556 0.000 0.000 0.370 121 H C 0.602 176.028 175.328 0.164 0.000 1.225 121 H CA 0.909 56.882 56.048 -0.125 0.000 1.410 121 H CB 1.022 30.398 29.762 -0.644 0.000 1.495 121 H HN 0.921 nan 8.280 nan 0.000 0.602 122 G N 0.509 109.475 108.800 0.276 0.000 2.506 122 G HA2 0.356 4.316 3.960 0.000 0.000 0.292 122 G HA3 0.356 4.316 3.960 0.000 0.000 0.292 122 G C -1.313 173.760 174.900 0.288 0.000 1.425 122 G CA -0.578 44.776 45.100 0.423 0.000 0.788 122 G HN 0.417 nan 8.290 nan 0.000 0.490 123 E N -0.640 119.714 120.200 0.256 0.000 2.459 123 E HA 0.417 4.767 4.350 0.000 0.000 0.275 123 E C -0.922 175.734 176.600 0.092 0.000 0.987 123 E CA -0.993 55.500 56.400 0.155 0.000 0.828 123 E CB 1.724 31.528 29.700 0.172 0.000 1.428 123 E HN 0.502 nan 8.360 nan 0.000 0.457 124 E N 0.125 120.360 120.200 0.059 0.000 2.498 124 E HA 0.240 4.590 4.350 0.000 0.000 0.252 124 E C 0.799 177.411 176.600 0.020 0.000 1.025 124 E CA 1.499 57.920 56.400 0.034 0.000 0.938 124 E CB -0.368 29.345 29.700 0.023 0.000 0.947 124 E HN 0.698 nan 8.360 nan 0.000 0.478 125 G N 3.966 112.774 108.800 0.013 0.000 2.168 125 G HA2 -0.271 3.690 3.960 0.000 0.000 0.263 125 G HA3 -0.271 3.690 3.960 0.000 0.000 0.263 125 G C 0.217 175.107 174.900 -0.016 0.000 0.977 125 G CA 0.404 45.500 45.100 -0.007 0.000 0.659 125 G HN 0.499 nan 8.290 nan 0.000 0.533 126 I N -0.377 120.194 120.570 0.002 0.000 2.647 126 I HA 0.687 4.857 4.170 0.000 0.000 0.295 126 I C -0.708 175.426 176.117 0.028 0.000 1.078 126 I CA -1.287 59.993 61.300 -0.034 0.000 1.048 126 I CB 2.024 39.966 38.000 -0.096 0.000 1.239 126 I HN 0.032 nan 8.210 nan 0.000 0.421 127 I N 4.783 125.350 120.570 -0.006 0.000 2.545 127 I HA 0.494 4.664 4.170 0.000 0.000 0.292 127 I C -1.348 174.810 176.117 0.068 0.000 1.040 127 I CA -0.280 61.090 61.300 0.116 0.000 1.068 127 I CB 1.587 39.654 38.000 0.111 0.000 1.251 127 I HN 0.193 nan 8.210 nan 0.000 0.424 128 F N 5.207 125.247 119.950 0.150 0.000 2.404 128 F HA 0.659 5.186 4.527 0.000 0.000 0.345 128 F C 1.102 177.050 175.800 0.247 0.000 1.110 128 F CA -0.038 58.081 58.000 0.198 0.000 1.130 128 F CB 1.319 40.460 39.000 0.234 0.000 1.129 128 F HN 0.543 nan 8.300 nan 0.000 0.500 129 G N 0.323 109.286 108.800 0.272 0.000 2.547 129 G HA2 0.343 4.303 3.960 0.000 0.000 0.291 129 G HA3 0.343 4.303 3.960 0.000 0.000 0.291 129 G C 0.810 175.828 174.900 0.197 0.000 1.211 129 G CA -0.097 45.093 45.100 0.149 0.000 0.950 129 G HN 0.698 nan 8.290 nan 0.000 0.504 130 T N -1.809 112.701 114.554 -0.073 0.000 3.007 130 T HA -0.138 4.212 4.350 0.000 0.000 0.270 130 T C 1.329 175.870 174.700 -0.264 0.000 1.107 130 T CA 1.441 63.406 62.100 -0.225 0.000 1.118 130 T CB -0.134 68.491 68.868 -0.405 0.000 0.889 130 T HN 0.582 nan 8.240 nan 0.000 0.506 131 N N 0.940 119.487 118.700 -0.255 0.000 2.177 131 N HA 0.386 5.126 4.740 0.000 0.000 0.218 131 N C 0.513 176.046 175.510 0.038 0.000 1.182 131 N CA 0.153 53.090 53.050 -0.189 0.000 0.882 131 N CB 0.867 39.215 38.487 -0.232 0.000 1.052 131 N HN 0.630 nan 8.380 nan 0.000 0.519 132 G N 0.561 109.436 108.800 0.124 0.000 2.339 132 G HA2 0.183 4.143 3.960 0.000 0.000 0.302 132 G HA3 0.183 4.143 3.960 0.000 0.000 0.302 132 G C -3.579 171.285 174.900 -0.061 0.000 1.425 132 G CA -0.911 44.249 45.100 0.100 0.000 0.899 132 G HN -0.006 nan 8.290 nan 0.000 0.619 133 P HA 0.531 nan 4.420 nan 0.000 0.274 133 P C -0.621 176.495 177.300 -0.307 0.000 1.237 133 P CA -0.272 62.398 63.100 -0.716 0.000 0.793 133 P CB 1.818 32.955 31.700 -0.938 0.000 0.977 134 V N 1.644 121.407 119.914 -0.252 0.000 2.623 134 V HA 0.176 4.296 4.120 0.000 0.000 0.304 134 V C -0.300 175.735 176.094 -0.098 0.000 1.054 134 V CA -0.657 61.577 62.300 -0.110 0.000 0.882 134 V CB 1.727 33.534 31.823 -0.027 0.000 1.002 134 V HN 0.436 nan 8.190 nan 0.000 0.424 135 D N 3.134 123.487 120.400 -0.078 0.000 2.425 135 D HA 0.198 4.838 4.640 0.000 0.000 0.247 135 D C 1.225 177.496 176.300 -0.049 0.000 1.147 135 D CA 0.169 54.127 54.000 -0.069 0.000 0.879 135 D CB 1.531 42.289 40.800 -0.069 0.000 1.179 135 D HN 0.394 nan 8.370 nan 0.000 0.456 136 L N 2.409 123.604 121.223 -0.048 0.000 2.131 136 L HA -0.219 4.121 4.340 0.000 0.000 0.210 136 L C 2.194 179.008 176.870 -0.093 0.000 1.092 136 L CA 1.061 55.869 54.840 -0.053 0.000 0.759 136 L CB -0.229 41.797 42.059 -0.055 0.000 0.903 136 L HN 0.283 nan 8.230 nan 0.000 0.435 137 K N 0.783 121.127 120.400 -0.093 0.000 2.097 137 K HA -0.214 4.106 4.320 0.000 0.000 0.206 137 K C 2.064 178.584 176.600 -0.134 0.000 1.049 137 K CA 1.426 57.644 56.287 -0.114 0.000 0.933 137 K CB -0.090 32.352 32.500 -0.096 0.000 0.717 137 K HN 0.076 nan 8.250 nan 0.000 0.442 138 K N 0.032 120.363 120.400 -0.115 0.000 2.097 138 K HA -0.060 4.260 4.320 0.000 0.000 0.205 138 K C 1.907 178.429 176.600 -0.130 0.000 1.050 138 K CA 1.383 57.572 56.287 -0.165 0.000 0.938 138 K CB -0.073 32.373 32.500 -0.090 0.000 0.718 138 K HN 0.131 nan 8.250 nan 0.000 0.442 139 I N 0.857 121.455 120.570 0.046 0.000 2.202 139 I HA -0.246 3.925 4.170 0.000 0.000 0.242 139 I C 2.397 178.692 176.117 0.296 0.000 1.091 139 I CA 1.698 63.160 61.300 0.270 0.000 1.368 139 I CB -0.505 37.623 38.000 0.214 0.000 1.058 139 I HN 0.362 nan 8.210 nan 0.000 0.410 140 T N -1.976 112.559 114.554 -0.031 0.000 2.951 140 T HA -0.053 4.297 4.350 0.000 0.000 0.268 140 T C 1.673 176.404 174.700 0.051 0.000 1.073 140 T CA 0.843 62.867 62.100 -0.126 0.000 1.134 140 T CB -0.418 68.154 68.868 -0.493 0.000 0.884 140 T HN 0.163 nan 8.240 nan 0.000 0.479 141 N N 1.127 119.767 118.700 -0.099 0.000 2.205 141 N HA 0.001 4.741 4.740 0.000 0.000 0.186 141 N C 1.218 176.618 175.510 -0.184 0.000 1.015 141 N CA 0.795 53.739 53.050 -0.178 0.000 0.862 141 N CB -0.670 37.630 38.487 -0.311 0.000 0.986 141 N HN 0.426 nan 8.380 nan 0.000 0.429 142 F N -0.380 119.503 119.950 -0.111 0.000 2.250 142 F HA -0.075 4.453 4.527 0.001 0.000 0.301 142 F C 1.288 176.751 175.800 -0.562 0.000 1.077 142 F CA 0.771 58.550 58.000 -0.368 0.000 1.348 142 F CB -0.464 38.200 39.000 -0.560 0.000 1.040 142 F HN -0.006 nan 8.300 nan 0.000 0.509 143 F N -0.759 119.264 119.950 0.122 0.000 2.664 143 F HA 0.229 4.756 4.527 0.000 0.000 0.303 143 F C 1.118 176.928 175.800 0.018 0.000 1.092 143 F CA -0.577 57.445 58.000 0.037 0.000 1.305 143 F CB -0.476 38.585 39.000 0.102 0.000 1.054 143 F HN -0.390 nan 8.300 nan 0.000 0.565 144 R N 0.206 120.765 120.500 0.098 0.000 2.758 144 R HA 0.022 4.362 4.340 0.000 0.000 0.263 144 R C 1.802 178.129 176.300 0.046 0.000 1.010 144 R CA 0.529 56.662 56.100 0.055 0.000 1.114 144 R CB 0.150 30.449 30.300 -0.002 0.000 0.985 144 R HN 0.369 nan 8.270 nan 0.000 0.439 145 G N 1.498 110.326 108.800 0.047 0.000 2.485 145 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 145 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 145 G C 0.782 175.696 174.900 0.023 0.000 1.115 145 G CA 1.175 46.299 45.100 0.041 0.000 0.751 145 G HN 0.823 nan 8.290 nan 0.000 0.567 146 D N -0.525 119.882 120.400 0.011 0.000 2.367 146 D HA 0.037 4.677 4.640 0.000 0.000 0.207 146 D C 2.121 178.416 176.300 -0.009 0.000 1.034 146 D CA 0.001 54.002 54.000 0.002 0.000 0.861 146 D CB -0.233 40.565 40.800 -0.003 0.000 0.943 146 D HN 0.333 nan 8.370 nan 0.000 0.515 147 R N -0.754 119.736 120.500 -0.016 0.000 2.307 147 R HA 0.232 4.572 4.340 0.000 0.000 0.200 147 R C 0.152 176.426 176.300 -0.044 0.000 0.893 147 R CA 0.080 56.161 56.100 -0.031 0.000 1.042 147 R CB 0.678 30.950 30.300 -0.047 0.000 1.059 147 R HN 0.092 nan 8.270 nan 0.000 0.530 148 C N 2.315 121.592 119.300 -0.039 0.000 3.002 148 C HA 0.369 4.830 4.460 0.000 0.000 0.248 148 C C 1.290 176.273 174.990 -0.012 0.000 1.153 148 C CA -0.834 58.154 59.018 -0.050 0.000 1.502 148 C CB 0.043 27.721 27.740 -0.104 0.000 1.805 148 C HN 0.331 nan 8.230 nan 0.000 0.450 149 R N 1.747 122.248 120.500 0.002 0.000 2.152 149 R HA -0.077 4.263 4.340 0.000 0.000 0.232 149 R C 2.152 178.466 176.300 0.023 0.000 1.117 149 R CA 1.624 57.733 56.100 0.015 0.000 0.981 149 R CB -0.741 29.569 30.300 0.017 0.000 0.870 149 R HN 0.842 nan 8.270 nan 0.000 0.451 150 S N -0.199 115.520 115.700 0.033 0.000 2.607 150 S HA 0.071 4.541 4.470 0.000 0.000 0.224 150 S C 1.679 176.286 174.600 0.011 0.000 0.969 150 S CA 0.381 58.609 58.200 0.046 0.000 0.927 150 S CB -0.071 63.189 63.200 0.100 0.000 0.772 150 S HN 0.230 nan 8.310 nan 0.000 0.533 151 L N 0.917 122.126 121.223 -0.023 0.000 2.858 151 L HA 0.226 4.566 4.340 0.000 0.000 0.251 151 L C 0.027 176.892 176.870 -0.008 0.000 1.149 151 L CA -0.155 54.649 54.840 -0.060 0.000 0.955 151 L CB 0.209 42.191 42.059 -0.127 0.000 1.289 151 L HN 0.158 nan 8.230 nan 0.000 0.542 152 T N 0.645 115.209 114.554 0.017 0.000 2.871 152 T HA 0.242 4.592 4.350 0.000 0.000 0.296 152 T C 1.225 175.964 174.700 0.065 0.000 0.998 152 T CA 1.094 63.220 62.100 0.044 0.000 1.162 152 T CB 0.848 69.743 68.868 0.044 0.000 0.947 152 T HN 0.564 nan 8.240 nan 0.000 0.536 153 G N 2.926 111.782 108.800 0.094 0.000 2.179 153 G HA2 -0.242 3.719 3.960 0.000 0.000 0.260 153 G HA3 -0.242 3.719 3.960 0.000 0.000 0.260 153 G C 0.036 175.046 174.900 0.184 0.000 0.977 153 G CA 0.138 45.330 45.100 0.153 0.000 0.641 153 G HN 0.665 nan 8.290 nan 0.000 0.533 154 K N 1.293 121.725 120.400 0.053 0.000 2.203 154 K HA 0.535 4.855 4.320 0.000 0.000 0.251 154 K C -2.499 173.961 176.600 -0.234 0.000 0.944 154 K CA -2.067 54.167 56.287 -0.088 0.000 0.829 154 K CB 2.347 34.783 32.500 -0.106 0.000 1.125 154 K HN 0.018 nan 8.250 nan 0.000 0.430 155 P HA 0.068 nan 4.420 nan 0.000 0.271 155 P C -1.326 175.867 177.300 -0.178 0.000 1.220 155 P CA -0.122 62.693 63.100 -0.474 0.000 0.768 155 P CB 0.561 31.825 31.700 -0.726 0.000 0.848 156 K N 3.697 124.059 120.400 -0.063 0.000 2.425 156 K HA 0.459 4.779 4.320 0.000 0.000 0.259 156 K C -0.395 176.187 176.600 -0.031 0.000 0.978 156 K CA -0.521 55.768 56.287 0.004 0.000 0.883 156 K CB 1.195 33.804 32.500 0.182 0.000 1.110 156 K HN 0.427 nan 8.250 nan 0.000 0.436 157 L N 3.975 125.030 121.223 -0.280 0.000 2.287 157 L HA 0.519 4.859 4.340 0.000 0.000 0.287 157 L C -0.781 175.762 176.870 -0.546 0.000 1.022 157 L CA -0.794 53.886 54.840 -0.266 0.000 0.814 157 L CB 0.429 42.337 42.059 -0.252 0.000 1.217 157 L HN 0.415 nan 8.230 nan 0.000 0.420 158 F N 3.856 123.719 119.950 -0.145 0.000 2.427 158 F HA 0.504 5.031 4.527 0.001 0.000 0.348 158 F C 0.175 175.913 175.800 -0.103 0.000 1.125 158 F CA -0.417 57.499 58.000 -0.140 0.000 0.989 158 F CB 1.466 40.422 39.000 -0.074 0.000 1.165 158 F HN 0.259 nan 8.300 nan 0.000 0.442 159 I N 5.442 125.991 120.570 -0.036 0.000 2.312 159 I HA 0.374 4.544 4.170 0.000 0.000 0.290 159 I C -0.542 175.585 176.117 0.017 0.000 1.008 159 I CA -0.346 60.943 61.300 -0.018 0.000 1.226 159 I CB 1.026 38.983 38.000 -0.071 0.000 1.371 159 I HN 0.423 nan 8.210 nan 0.000 0.468 160 I N 6.249 126.845 120.570 0.043 0.000 2.382 160 I HA 0.218 4.388 4.170 0.000 0.000 0.285 160 I C -0.348 175.792 176.117 0.039 0.000 1.007 160 I CA -0.667 60.663 61.300 0.051 0.000 1.142 160 I CB 1.527 39.567 38.000 0.067 0.000 1.289 160 I HN 0.480 nan 8.210 nan 0.000 0.453 161 Q N 6.585 126.405 119.800 0.033 0.000 2.465 161 Q HA 0.784 5.124 4.340 0.000 0.000 0.237 161 Q C -1.185 174.834 176.000 0.031 0.000 1.051 161 Q CA -0.355 55.463 55.803 0.025 0.000 0.874 161 Q CB 1.178 29.924 28.738 0.014 0.000 1.207 161 Q HN 0.780 nan 8.270 nan 0.000 0.508 162 A N 2.100 124.942 122.820 0.036 0.000 2.583 162 A HA 0.517 4.837 4.320 0.000 0.000 0.292 162 A C -0.861 176.753 177.584 0.050 0.000 1.045 162 A CA -0.760 51.307 52.037 0.049 0.000 0.672 162 A CB 0.449 19.507 19.000 0.096 0.000 1.283 162 A HN 0.638 nan 8.150 nan 0.000 0.419 163 C N 0.249 119.582 119.300 0.055 0.000 2.700 163 C HA 0.451 4.911 4.460 0.000 0.000 0.397 163 C C 1.567 176.595 174.990 0.064 0.000 1.301 163 C CA 0.050 59.098 59.018 0.049 0.000 2.219 163 C CB -0.107 27.660 27.740 0.043 0.000 2.699 163 C HN 0.803 nan 8.230 nan 0.000 0.669 164 R N 0.945 121.473 120.500 0.047 0.000 2.629 164 R HA 0.414 4.754 4.340 0.000 0.000 0.408 164 R C 0.475 176.798 176.300 0.038 0.000 1.057 164 R CA 0.346 56.474 56.100 0.046 0.000 1.119 164 R CB 0.571 30.891 30.300 0.034 0.000 1.403 164 R HN 1.017 nan 8.270 nan 0.000 0.576 165 G N -0.064 108.759 108.800 0.038 0.000 2.350 165 G HA2 -0.113 3.847 3.960 0.000 0.000 0.276 165 G HA3 -0.113 3.847 3.960 0.000 0.000 0.276 165 G C -0.125 174.786 174.900 0.019 0.000 1.313 165 G CA -0.091 45.026 45.100 0.028 0.000 0.903 165 G HN -0.015 nan 8.290 nan 0.000 0.490 166 T N -1.688 112.872 114.554 0.011 0.000 3.231 166 T HA 0.476 4.826 4.350 0.000 0.000 0.292 166 T C 0.169 174.871 174.700 0.003 0.000 1.001 166 T CA 0.201 62.303 62.100 0.004 0.000 0.920 166 T CB 0.357 69.224 68.868 -0.001 0.000 1.140 166 T HN 0.496 nan 8.240 nan 0.000 0.525 167 E N 1.266 121.469 120.200 0.006 0.000 2.343 167 E HA 0.563 4.913 4.350 0.000 0.000 0.269 167 E C -0.789 175.814 176.600 0.004 0.000 1.047 167 E CA -0.540 55.863 56.400 0.004 0.000 0.874 167 E CB 1.329 31.033 29.700 0.006 0.000 1.033 167 E HN 0.361 nan 8.360 nan 0.000 0.409 168 L N 1.731 122.955 121.223 0.002 0.000 2.346 168 L HA 0.300 4.640 4.340 0.000 0.000 0.276 168 L C -0.300 176.571 176.870 0.002 0.000 1.006 168 L CA -0.824 54.017 54.840 0.002 0.000 0.817 168 L CB 1.736 43.795 42.059 0.000 0.000 1.272 168 L HN 0.449 nan 8.230 nan 0.000 0.421 169 D N 1.531 121.933 120.400 0.003 0.000 2.359 169 D HA 0.111 4.751 4.640 0.000 0.000 0.230 169 D C 0.920 177.221 176.300 0.002 0.000 1.118 169 D CA -0.464 53.538 54.000 0.003 0.000 0.844 169 D CB 1.569 42.371 40.800 0.003 0.000 1.059 169 D HN 0.747 nan 8.370 nan 0.000 0.493 170 C N 2.720 122.021 119.300 0.001 0.000 2.437 170 C HA 0.396 4.856 4.460 0.000 0.000 0.283 170 C C 1.354 176.345 174.990 0.001 0.000 1.424 170 C CA 0.205 59.224 59.018 0.001 0.000 1.782 170 C CB -1.415 26.325 27.740 0.001 0.000 1.833 170 C HN 0.766 nan 8.230 nan 0.000 0.532 171 G N 0.471 109.272 108.800 0.002 0.000 2.860 171 G HA2 0.039 3.999 3.960 0.000 0.000 0.553 171 G HA3 0.039 3.999 3.960 0.000 0.000 0.553 171 G C -1.164 173.737 174.900 0.001 0.000 1.439 171 G CA 0.079 45.180 45.100 0.002 0.000 0.879 171 G HN 1.380 nan 8.290 nan 0.000 0.545 172 I N -0.702 119.869 120.570 0.001 0.000 2.692 172 I HA 0.673 4.843 4.170 0.000 0.000 0.293 172 I C -0.205 175.913 176.117 0.001 0.000 1.200 172 I CA -1.116 60.185 61.300 0.001 0.000 1.036 172 I CB 1.995 39.996 38.000 0.002 0.000 1.258 172 I HN 0.900 nan 8.210 nan 0.000 0.421 173 E N 3.942 124.143 120.200 0.001 0.000 2.414 173 E HA 0.362 4.713 4.350 0.000 0.000 0.263 173 E C -0.405 176.196 176.600 0.001 0.000 1.000 173 E CA 0.353 56.753 56.400 0.001 0.000 0.914 173 E CB 0.565 30.265 29.700 0.001 0.000 0.948 173 E HN 0.672 nan 8.360 nan 0.000 0.444 174 T N 0.436 114.991 114.554 0.001 0.000 2.919 174 T HA 0.867 5.218 4.350 0.000 0.000 0.282 174 T C 0.014 174.714 174.700 0.001 0.000 1.020 174 T CA -0.089 62.011 62.100 0.001 0.000 0.994 174 T CB 1.481 70.350 68.868 0.001 0.000 1.180 174 T HN 0.522 nan 8.240 nan 0.000 0.566 175 D N 0.000 120.400 120.400 0.001 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683