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 2dur_1_A DATA FIRST_RESID 51 DATA SEQUENCE SEHLKREHSL IKPYQGVGSS SMPLWDFQGS TILTSQYVRL TPDERSKEGS DATA SEQUENCE IWNHQPCFLK DWEMHVHFKV HGTGKKNLHG DGIALWYTRD RLVPGPVFGS DATA SEQUENCE KDNFHGLAIF LDTYPNDETT ERVFPYISVM VNNGSLSYDH SKDGRWTELA DATA SEQUENCE GcTADFRNRD HDTFLAVRYS RGRLTVMTDL EDKNEWKNcI DITGVRLPTG DATA SEQUENCE YYFGASAGTG DLSDNHDIIS MKLFQLMVEH TPDEENIDWT KIEPSVNFLK DATA SEQUENCE S 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.660 174.600 0.100 0.000 1.055 51 S CA 0.000 58.330 58.200 0.217 0.000 1.107 51 S CB 0.000 63.286 63.200 0.144 0.000 0.593 52 E N 0.483 120.656 120.200 -0.045 0.000 2.160 52 E HA -0.171 4.179 4.350 0.000 0.000 0.195 52 E C 0.650 177.105 176.600 -0.242 0.000 0.991 52 E CA 1.296 57.563 56.400 -0.221 0.000 0.810 52 E CB -0.051 29.387 29.700 -0.436 0.000 0.742 52 E HN 0.637 nan 8.360 nan 0.000 0.466 53 H N -0.733 118.445 119.070 0.180 0.000 2.672 53 H HA 0.120 4.676 4.556 0.000 0.000 0.277 53 H C -0.023 175.455 175.328 0.251 0.000 1.074 53 H CA -0.386 55.780 56.048 0.197 0.000 1.173 53 H CB 0.037 29.911 29.762 0.187 0.000 1.558 53 H HN 0.112 nan 8.280 nan 0.000 0.539 54 L N 2.536 123.941 121.223 0.304 0.000 2.540 54 L HA 0.012 4.353 4.340 0.000 0.000 0.276 54 L C 0.208 177.064 176.870 -0.024 0.000 1.212 54 L CA 0.311 55.136 54.840 -0.025 0.000 0.893 54 L CB 0.444 42.477 42.059 -0.043 0.000 1.138 54 L HN -0.182 nan 8.230 nan 0.000 0.491 55 K N 5.179 125.525 120.400 -0.089 0.000 2.354 55 K HA 0.153 4.473 4.320 0.000 0.000 0.257 55 K C 0.686 177.250 176.600 -0.060 0.000 1.062 55 K CA -0.466 55.811 56.287 -0.017 0.000 0.971 55 K CB 1.259 33.811 32.500 0.087 0.000 1.305 55 K HN 0.521 nan 8.250 nan 0.000 0.449 56 R N 2.653 123.121 120.500 -0.052 0.000 2.152 56 R HA -0.136 4.204 4.340 0.000 0.000 0.232 56 R C 1.622 177.898 176.300 -0.040 0.000 1.117 56 R CA 1.730 57.811 56.100 -0.031 0.000 0.981 56 R CB 0.145 30.438 30.300 -0.011 0.000 0.870 56 R HN 0.574 nan 8.270 nan 0.000 0.451 57 E N -0.867 119.245 120.200 -0.147 0.000 2.347 57 E HA -0.184 4.166 4.350 0.000 0.000 0.196 57 E C 0.267 176.666 176.600 -0.335 0.000 1.008 57 E CA 1.141 57.387 56.400 -0.256 0.000 0.852 57 E CB -0.244 29.247 29.700 -0.349 0.000 0.783 57 E HN 0.519 nan 8.360 nan 0.000 0.505 58 H N 0.241 119.284 119.070 -0.045 0.000 2.505 58 H HA 0.430 4.986 4.556 0.000 0.000 0.286 58 H C -0.167 175.202 175.328 0.068 0.000 1.072 58 H CA -0.210 55.795 56.048 -0.072 0.000 1.141 58 H CB 0.638 30.361 29.762 -0.065 0.000 1.550 58 H HN -0.019 nan 8.280 nan 0.000 0.547 59 S N 0.937 116.801 115.700 0.274 0.000 2.600 59 S HA 0.464 4.934 4.470 0.000 0.000 0.300 59 S C -0.553 174.414 174.600 0.611 0.000 1.087 59 S CA -0.709 57.698 58.200 0.344 0.000 0.965 59 S CB 2.530 65.782 63.200 0.087 0.000 1.089 59 S HN 0.186 nan 8.310 nan 0.000 0.496 60 L N 2.945 124.358 121.223 0.316 0.000 2.342 60 L HA 0.696 5.036 4.340 0.000 0.000 0.276 60 L C -1.686 175.298 176.870 0.188 0.000 0.997 60 L CA -0.101 54.782 54.840 0.072 0.000 0.838 60 L CB 0.248 41.881 42.059 -0.711 0.000 1.224 60 L HN 0.634 nan 8.230 nan 0.000 0.416 61 I N 5.057 125.775 120.570 0.248 0.000 2.569 61 I HA 0.357 4.527 4.170 0.000 0.000 0.290 61 I C -0.558 175.435 176.117 -0.206 0.000 1.088 61 I CA -0.997 60.360 61.300 0.094 0.000 1.047 61 I CB 2.196 40.233 38.000 0.062 0.000 1.237 61 I HN 0.569 nan 8.210 nan 0.000 0.421 62 K N 5.901 125.971 120.400 -0.550 0.000 2.485 62 K HA 0.166 4.486 4.320 0.000 0.000 0.277 62 K C -2.010 174.324 176.600 -0.443 0.000 0.990 62 K CA -0.808 54.878 56.287 -1.003 0.000 0.994 62 K CB 0.277 32.322 32.500 -0.758 0.000 0.906 62 K HN 0.314 nan 8.250 nan 0.000 0.488 63 P HA 0.029 nan 4.420 nan 0.000 0.258 63 P C -1.246 175.834 177.300 -0.367 0.000 1.416 63 P CA -0.402 62.426 63.100 -0.453 0.000 0.927 63 P CB -0.332 31.257 31.700 -0.184 0.000 1.444 64 Y N -1.992 118.322 120.300 0.022 0.000 2.696 64 Y HA -0.193 4.357 4.550 0.000 0.000 0.037 64 Y C 0.590 176.545 175.900 0.091 0.000 1.904 64 Y CA -0.544 57.597 58.100 0.069 0.000 1.277 64 Y CB -2.080 36.407 38.460 0.044 0.000 1.935 64 Y HN 0.142 nan 8.280 nan 0.000 0.281 65 Q N 2.502 122.447 119.800 0.243 0.000 2.263 65 Q HA 0.309 4.649 4.340 0.000 0.000 0.289 65 Q C 1.324 177.428 176.000 0.173 0.000 1.061 65 Q CA 1.464 57.364 55.803 0.162 0.000 0.927 65 Q CB 0.463 29.282 28.738 0.136 0.000 1.154 65 Q HN 1.270 nan 8.270 nan 0.000 0.378 66 G N 2.301 111.171 108.800 0.117 0.000 2.162 66 G HA2 -0.273 3.688 3.960 0.000 0.000 0.260 66 G HA3 -0.273 3.688 3.960 0.000 0.000 0.260 66 G C 0.465 175.436 174.900 0.118 0.000 0.976 66 G CA 0.314 45.481 45.100 0.111 0.000 0.655 66 G HN 0.540 nan 8.290 nan 0.000 0.533 67 V N 0.135 120.117 119.914 0.113 0.000 2.374 67 V HA 0.308 4.428 4.120 0.000 0.000 0.241 67 V C 2.511 178.618 176.094 0.022 0.000 1.034 67 V CA 2.447 64.778 62.300 0.053 0.000 1.037 67 V CB -0.178 31.645 31.823 0.000 0.000 0.682 67 V HN 0.736 nan 8.190 nan 0.000 0.463 68 G N -0.122 108.692 108.800 0.023 0.000 3.605 68 G HA2 0.402 4.362 3.960 0.000 0.000 0.277 68 G HA3 0.402 4.362 3.960 0.000 0.000 0.277 68 G C 0.247 175.154 174.900 0.012 0.000 1.093 68 G CA 0.812 45.915 45.100 0.006 0.000 0.821 68 G HN 0.615 nan 8.290 nan 0.000 0.532 69 S N -1.704 114.012 115.700 0.025 0.000 2.688 69 S HA 0.461 4.931 4.470 0.000 0.000 0.275 69 S C 1.146 175.766 174.600 0.033 0.000 1.175 69 S CA 0.488 58.702 58.200 0.024 0.000 0.818 69 S CB 1.052 64.265 63.200 0.022 0.000 1.157 69 S HN 0.379 nan 8.310 nan 0.000 0.482 70 S N 0.501 116.219 115.700 0.029 0.000 2.555 70 S HA 0.154 4.624 4.470 0.000 0.000 0.230 70 S C 0.793 175.416 174.600 0.039 0.000 0.978 70 S CA 0.160 58.380 58.200 0.032 0.000 0.934 70 S CB -0.740 62.475 63.200 0.025 0.000 0.766 70 S HN 0.680 nan 8.310 nan 0.000 0.533 71 S N 1.599 117.324 115.700 0.041 0.000 2.572 71 S HA 0.234 4.704 4.470 0.000 0.000 0.267 71 S C 0.018 174.654 174.600 0.060 0.000 1.361 71 S CA -0.216 58.011 58.200 0.045 0.000 1.009 71 S CB 0.166 63.393 63.200 0.044 0.000 0.888 71 S HN 0.500 nan 8.310 nan 0.000 0.553 72 M N 3.453 123.087 119.600 0.057 0.000 2.180 72 M HA 0.259 4.739 4.480 0.000 0.000 0.358 72 M C -2.177 174.155 176.300 0.053 0.000 1.233 72 M CA -2.079 53.261 55.300 0.067 0.000 1.114 72 M CB 1.037 33.674 32.600 0.061 0.000 1.594 72 M HN 0.357 nan 8.290 nan 0.000 0.467 73 P HA 0.104 nan 4.420 nan 0.000 0.274 73 P C -0.391 176.730 177.300 -0.298 0.000 1.237 73 P CA -0.093 63.030 63.100 0.039 0.000 0.793 73 P CB 0.792 32.605 31.700 0.189 0.000 0.977 74 L N -1.357 119.740 121.223 -0.210 0.000 2.616 74 L HA 0.259 4.599 4.340 0.000 0.000 0.229 74 L C 0.076 176.507 176.870 -0.730 0.000 1.110 74 L CA 0.302 54.855 54.840 -0.478 0.000 0.884 74 L CB -0.087 41.888 42.059 -0.139 0.000 1.115 74 L HN 0.358 nan 8.230 nan 0.000 0.481 75 W N -0.813 120.244 121.300 -0.405 0.000 3.032 75 W HA 0.371 5.031 4.660 0.000 0.000 0.335 75 W C -0.705 175.616 176.519 -0.330 0.000 1.154 75 W CA -0.750 56.423 57.345 -0.286 0.000 1.204 75 W CB 1.076 30.226 29.460 -0.518 0.000 1.416 75 W HN -0.264 nan 8.180 nan 0.000 0.521 76 D N 1.589 122.031 120.400 0.070 0.000 2.210 76 D HA 0.336 4.976 4.640 0.000 0.000 0.249 76 D C -1.054 175.105 176.300 -0.235 0.000 1.078 76 D CA -0.143 53.866 54.000 0.016 0.000 0.875 76 D CB 1.168 42.033 40.800 0.108 0.000 1.175 76 D HN 0.026 nan 8.370 nan 0.000 0.440 77 F N 1.692 121.765 119.950 0.205 0.000 2.388 77 F HA 0.230 4.758 4.527 0.000 0.000 0.358 77 F C 0.765 176.639 175.800 0.123 0.000 1.122 77 F CA -0.655 57.427 58.000 0.137 0.000 1.056 77 F CB 1.476 40.523 39.000 0.077 0.000 1.155 77 F HN -0.027 nan 8.300 nan 0.000 0.461 78 Q N 2.402 122.351 119.800 0.249 0.000 2.413 78 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 78 Q C 0.346 176.440 176.000 0.157 0.000 1.099 78 Q CA 0.082 55.998 55.803 0.188 0.000 0.814 78 Q CB 2.349 31.207 28.738 0.200 0.000 1.379 78 Q HN 0.871 nan 8.270 nan 0.000 0.436 79 G N 1.862 110.732 108.800 0.117 0.000 2.552 79 G HA2 -0.351 3.609 3.960 0.000 0.000 0.265 79 G HA3 -0.351 3.609 3.960 0.000 0.000 0.265 79 G C 0.605 175.560 174.900 0.093 0.000 1.234 79 G CA 0.654 45.812 45.100 0.096 0.000 0.944 79 G HN 1.154 nan 8.290 nan 0.000 0.568 80 S N -0.783 114.969 115.700 0.086 0.000 2.500 80 S HA 0.117 4.587 4.470 0.000 0.000 0.239 80 S C 1.224 175.876 174.600 0.087 0.000 0.989 80 S CA 1.792 60.039 58.200 0.078 0.000 0.951 80 S CB -0.516 62.729 63.200 0.075 0.000 0.759 80 S HN 1.295 nan 8.310 nan 0.000 0.523 81 T N 4.005 118.624 114.554 0.108 0.000 2.905 81 T HA 0.335 4.685 4.350 0.000 0.000 0.299 81 T C 0.188 174.936 174.700 0.080 0.000 1.024 81 T CA 0.486 62.656 62.100 0.116 0.000 1.151 81 T CB -0.278 68.697 68.868 0.177 0.000 0.987 81 T HN 0.573 nan 8.240 nan 0.000 0.535 82 I N 0.258 120.857 120.570 0.048 0.000 3.145 82 I HA 0.718 4.888 4.170 0.000 0.000 0.313 82 I C -1.372 174.695 176.117 -0.083 0.000 1.122 82 I CA -1.475 59.815 61.300 -0.017 0.000 0.987 82 I CB 1.740 39.744 38.000 0.008 0.000 1.236 82 I HN 0.250 nan 8.210 nan 0.000 0.453 83 L N 2.332 123.451 121.223 -0.174 0.000 2.362 83 L HA 0.620 4.961 4.340 0.000 0.000 0.271 83 L C 0.073 176.809 176.870 -0.223 0.000 1.002 83 L CA -0.199 54.487 54.840 -0.256 0.000 0.818 83 L CB 1.936 43.772 42.059 -0.372 0.000 1.298 83 L HN 1.015 nan 8.230 nan 0.000 0.420 84 T N -2.276 112.086 114.554 -0.321 0.000 2.883 84 T HA 0.290 4.640 4.350 0.000 0.000 0.284 84 T C 1.087 175.683 174.700 -0.174 0.000 1.041 84 T CA 0.074 61.969 62.100 -0.341 0.000 1.007 84 T CB 1.516 69.988 68.868 -0.660 0.000 1.220 84 T HN 0.554 nan 8.240 nan 0.000 0.552 85 S N -0.350 115.260 115.700 -0.150 0.000 2.474 85 S HA -0.081 4.389 4.470 0.000 0.000 0.235 85 S C 1.377 175.921 174.600 -0.094 0.000 0.997 85 S CA 0.435 58.580 58.200 -0.092 0.000 0.949 85 S CB -0.431 62.712 63.200 -0.094 0.000 0.766 85 S HN 0.621 nan 8.310 nan 0.000 0.517 86 Q N -0.158 119.565 119.800 -0.128 0.000 2.316 86 Q HA 0.325 4.665 4.340 0.000 0.000 0.235 86 Q C -0.509 175.577 176.000 0.145 0.000 0.863 86 Q CA 0.335 56.120 55.803 -0.029 0.000 0.939 86 Q CB 0.699 29.439 28.738 0.004 0.000 1.108 86 Q HN 0.903 nan 8.270 nan 0.000 0.522 87 Y N -4.044 116.363 120.300 0.178 0.000 2.641 87 Y HA 0.616 5.166 4.550 0.000 0.000 0.333 87 Y C -0.895 174.986 175.900 -0.032 0.000 1.174 87 Y CA -1.631 56.529 58.100 0.100 0.000 1.057 87 Y CB 0.583 39.043 38.460 0.001 0.000 1.322 87 Y HN -0.343 nan 8.280 nan 0.000 0.457 88 V N 3.034 122.971 119.914 0.039 0.000 2.407 88 V HA 0.514 4.634 4.120 0.000 0.000 0.278 88 V C -0.216 175.970 176.094 0.153 0.000 1.037 88 V CA -0.624 61.633 62.300 -0.072 0.000 0.900 88 V CB 1.242 32.907 31.823 -0.262 0.000 0.983 88 V HN 0.771 nan 8.190 nan 0.000 0.459 89 R N 4.297 124.915 120.500 0.197 0.000 2.288 89 R HA 0.471 4.811 4.340 0.000 0.000 0.326 89 R C 0.505 176.876 176.300 0.118 0.000 0.959 89 R CA -0.527 55.680 56.100 0.179 0.000 0.834 89 R CB 0.823 31.269 30.300 0.244 0.000 1.157 89 R HN 0.757 nan 8.270 nan 0.000 0.470 90 L N 2.044 123.333 121.223 0.111 0.000 2.056 90 L HA -0.009 4.331 4.340 0.000 0.000 0.207 90 L C 0.993 177.939 176.870 0.127 0.000 1.078 90 L CA 1.254 56.160 54.840 0.111 0.000 0.749 90 L CB -0.274 41.844 42.059 0.098 0.000 0.901 90 L HN 0.692 nan 8.230 nan 0.000 0.433 91 T N -3.671 110.978 114.554 0.159 0.000 2.909 91 T HA 0.526 4.877 4.350 0.000 0.000 0.299 91 T C -2.809 171.943 174.700 0.086 0.000 1.073 91 T CA -1.990 60.199 62.100 0.147 0.000 0.999 91 T CB 2.668 71.673 68.868 0.229 0.000 1.098 91 T HN -0.239 nan 8.240 nan 0.000 0.477 92 P HA 0.300 nan 4.420 nan 0.000 0.282 92 P C -0.490 176.794 177.300 -0.028 0.000 1.287 92 P CA -0.262 62.836 63.100 -0.003 0.000 0.792 92 P CB 0.594 32.303 31.700 0.015 0.000 1.163 93 D N -0.046 120.309 120.400 -0.074 0.000 2.934 93 D HA 0.101 4.741 4.640 0.000 0.000 0.237 93 D C -0.419 175.864 176.300 -0.028 0.000 1.158 93 D CA 0.286 54.239 54.000 -0.078 0.000 0.971 93 D CB -0.626 40.102 40.800 -0.119 0.000 1.123 93 D HN 0.229 nan 8.370 nan 0.000 0.467 94 E N -0.058 120.142 120.200 -0.001 0.000 2.392 94 E HA 0.438 4.788 4.350 0.000 0.000 0.269 94 E C -0.128 176.484 176.600 0.020 0.000 0.924 94 E CA -0.988 55.417 56.400 0.008 0.000 0.784 94 E CB 2.050 31.757 29.700 0.012 0.000 1.292 94 E HN 0.053 nan 8.360 nan 0.000 0.447 95 R N 0.305 120.813 120.500 0.012 0.000 2.531 95 R HA 0.285 4.625 4.340 0.000 0.000 0.273 95 R C -0.307 176.002 176.300 0.016 0.000 1.070 95 R CA -0.175 55.931 56.100 0.010 0.000 1.112 95 R CB 0.665 30.963 30.300 -0.003 0.000 1.049 95 R HN 0.561 nan 8.270 nan 0.000 0.508 96 S N 1.080 116.789 115.700 0.014 0.000 3.628 96 S HA -0.118 4.352 4.470 0.000 0.000 0.373 96 S C -0.663 173.951 174.600 0.023 0.000 0.968 96 S CA 0.966 59.173 58.200 0.010 0.000 1.215 96 S CB -0.903 62.299 63.200 0.003 0.000 0.912 96 S HN 0.437 nan 8.310 nan 0.000 0.495 97 K N 1.275 121.699 120.400 0.039 0.000 2.259 97 K HA 0.702 5.022 4.320 0.000 0.000 0.249 97 K C -0.254 176.382 176.600 0.060 0.000 0.942 97 K CA -0.661 55.658 56.287 0.053 0.000 0.816 97 K CB 1.692 34.234 32.500 0.070 0.000 1.155 97 K HN 0.251 nan 8.250 nan 0.000 0.428 98 E N -0.105 120.133 120.200 0.063 0.000 2.274 98 E HA 0.543 4.894 4.350 0.000 0.000 0.269 98 E C -0.819 175.836 176.600 0.090 0.000 0.891 98 E CA -0.584 55.860 56.400 0.074 0.000 0.784 98 E CB 2.146 31.882 29.700 0.060 0.000 1.225 98 E HN 0.729 nan 8.360 nan 0.000 0.412 99 G N 0.751 109.614 108.800 0.106 0.000 2.612 99 G HA2 0.673 4.633 3.960 0.000 0.000 0.298 99 G HA3 0.673 4.633 3.960 0.000 0.000 0.298 99 G C -0.915 174.059 174.900 0.123 0.000 1.336 99 G CA -0.667 44.502 45.100 0.116 0.000 0.953 99 G HN 0.516 nan 8.290 nan 0.000 0.482 100 S N -0.673 115.107 115.700 0.134 0.000 2.638 100 S HA 0.818 5.288 4.470 0.000 0.000 0.274 100 S C -0.757 173.867 174.600 0.040 0.000 1.157 100 S CA -0.836 57.413 58.200 0.082 0.000 0.826 100 S CB 1.624 64.951 63.200 0.211 0.000 1.139 100 S HN 1.487 nan 8.310 nan 0.000 0.474 101 I N -2.491 117.981 120.570 -0.164 0.000 2.647 101 I HA 0.838 5.008 4.170 0.000 0.000 0.295 101 I C -2.129 173.845 176.117 -0.239 0.000 1.078 101 I CA -0.950 60.272 61.300 -0.130 0.000 1.048 101 I CB 1.715 39.593 38.000 -0.204 0.000 1.239 101 I HN 0.767 nan 8.210 nan 0.000 0.421 102 W N 3.881 125.320 121.300 0.231 0.000 2.900 102 W HA 0.428 5.088 4.660 0.000 0.000 0.336 102 W C -0.160 176.423 176.519 0.107 0.000 1.064 102 W CA -0.362 57.096 57.345 0.187 0.000 1.237 102 W CB 1.660 31.094 29.460 -0.043 0.000 1.391 102 W HN 0.557 nan 8.180 nan 0.000 0.468 103 N N 2.383 121.096 118.700 0.020 0.000 2.492 103 N HA -0.015 4.725 4.740 0.000 0.000 0.260 103 N C 1.107 176.601 175.510 -0.025 0.000 1.215 103 N CA 0.041 52.694 53.050 -0.662 0.000 0.923 103 N CB 0.722 38.733 38.487 -0.793 0.000 1.092 103 N HN 0.712 nan 8.380 nan 0.000 0.448 104 H N 0.835 119.759 119.070 -0.243 0.000 2.357 104 H HA -0.042 4.515 4.556 0.000 0.000 0.301 104 H C 0.217 175.622 175.328 0.128 0.000 1.082 104 H CA 0.840 56.860 56.048 -0.047 0.000 1.342 104 H CB 0.485 30.206 29.762 -0.069 0.000 1.389 104 H HN 0.508 nan 8.280 nan 0.000 0.511 105 Q N 1.173 121.116 119.800 0.237 0.000 2.256 105 Q HA 0.266 4.606 4.340 0.000 0.000 0.257 105 Q C -2.387 173.709 176.000 0.159 0.000 0.936 105 Q CA -2.406 53.535 55.803 0.230 0.000 0.903 105 Q CB 1.384 30.213 28.738 0.151 0.000 1.263 105 Q HN 0.195 nan 8.270 nan 0.000 0.440 106 P HA 0.003 nan 4.420 nan 0.000 0.269 106 P C -0.366 176.701 177.300 -0.389 0.000 1.209 106 P CA -0.231 62.461 63.100 -0.680 0.000 0.776 106 P CB 0.567 31.776 31.700 -0.819 0.000 0.876 107 C N 4.250 123.185 119.300 -0.608 0.000 2.325 107 C HA 0.393 4.854 4.460 0.000 0.000 0.347 107 C C 0.683 175.403 174.990 -0.451 0.000 1.263 107 C CA -0.227 58.482 59.018 -0.515 0.000 1.806 107 C CB -2.020 25.394 27.740 -0.543 0.000 2.405 107 C HN 0.524 nan 8.230 nan 0.000 0.537 108 F N 4.591 124.557 119.950 0.028 0.000 2.639 108 F HA 0.338 4.865 4.527 0.000 0.000 0.302 108 F C 0.863 176.692 175.800 0.047 0.000 1.097 108 F CA -0.285 57.739 58.000 0.039 0.000 1.294 108 F CB -0.076 38.939 39.000 0.025 0.000 1.027 108 F HN 0.401 nan 8.300 nan 0.000 0.550 109 L N 1.214 122.558 121.223 0.201 0.000 2.410 109 L HA 0.091 4.431 4.340 0.000 0.000 0.273 109 L C 1.315 178.333 176.870 0.246 0.000 1.152 109 L CA 0.075 55.042 54.840 0.212 0.000 0.855 109 L CB 0.888 43.116 42.059 0.283 0.000 1.129 109 L HN 0.171 nan 8.230 nan 0.000 0.463 110 K N 1.234 121.654 120.400 0.033 0.000 2.228 110 K HA 0.047 4.367 4.320 0.000 0.000 0.202 110 K C -0.305 176.289 176.600 -0.010 0.000 1.051 110 K CA 0.749 56.980 56.287 -0.095 0.000 0.960 110 K CB 0.231 32.328 32.500 -0.671 0.000 0.743 110 K HN 0.621 nan 8.250 nan 0.000 0.458 111 D N 0.436 120.859 120.400 0.039 0.000 2.549 111 D HA 0.177 4.817 4.640 0.000 0.000 0.251 111 D C -0.669 175.674 176.300 0.072 0.000 1.153 111 D CA -0.419 53.527 54.000 -0.090 0.000 0.861 111 D CB 1.267 42.024 40.800 -0.073 0.000 1.207 111 D HN 0.152 nan 8.370 nan 0.000 0.543 112 W N 0.869 122.182 121.300 0.023 0.000 3.075 112 W HA 0.612 5.272 4.660 0.000 0.000 0.334 112 W C -1.388 175.159 176.519 0.047 0.000 1.243 112 W CA -0.945 56.430 57.345 0.050 0.000 1.170 112 W CB 1.757 31.267 29.460 0.084 0.000 1.452 112 W HN 0.215 nan 8.180 nan 0.000 0.572 113 E N 1.892 122.368 120.200 0.460 0.000 2.274 113 E HA 0.424 4.774 4.350 0.000 0.000 0.269 113 E C -1.751 175.040 176.600 0.318 0.000 0.891 113 E CA -0.776 55.826 56.400 0.337 0.000 0.784 113 E CB 2.254 32.049 29.700 0.158 0.000 1.225 113 E HN 0.423 nan 8.360 nan 0.000 0.412 114 M N 4.267 124.063 119.600 0.326 0.000 2.180 114 M HA 0.328 4.809 4.480 0.000 0.000 0.350 114 M C -1.657 174.826 176.300 0.306 0.000 1.125 114 M CA -0.130 55.246 55.300 0.127 0.000 1.031 114 M CB 0.886 33.461 32.600 -0.042 0.000 1.623 114 M HN 0.518 nan 8.290 nan 0.000 0.451 115 H N 3.644 122.837 119.070 0.206 0.000 2.476 115 H HA 0.634 5.191 4.556 0.000 0.000 0.328 115 H C -1.147 174.366 175.328 0.308 0.000 1.073 115 H CA -1.231 54.996 56.048 0.299 0.000 1.229 115 H CB 1.310 31.362 29.762 0.483 0.000 1.432 115 H HN 0.443 nan 8.280 nan 0.000 0.477 116 V N 3.662 123.861 119.914 0.475 0.000 2.378 116 V HA 0.049 4.169 4.120 0.000 0.000 0.288 116 V C -0.170 176.264 176.094 0.566 0.000 1.016 116 V CA -0.668 61.872 62.300 0.399 0.000 0.840 116 V CB 1.217 33.178 31.823 0.230 0.000 0.994 116 V HN 0.821 nan 8.190 nan 0.000 0.431 117 H N 6.172 125.439 119.070 0.327 0.000 2.640 117 H HA 0.575 5.131 4.556 0.000 0.000 0.297 117 H C -0.966 174.365 175.328 0.005 0.000 1.073 117 H CA -0.694 55.372 56.048 0.031 0.000 1.305 117 H CB 0.659 30.454 29.762 0.057 0.000 1.404 117 H HN 0.636 nan 8.280 nan 0.000 0.459 118 F N 2.789 122.732 119.950 -0.011 0.000 2.631 118 F HA 0.608 5.135 4.527 0.000 0.000 0.328 118 F C -1.543 174.192 175.800 -0.108 0.000 1.067 118 F CA -1.421 56.518 58.000 -0.102 0.000 0.969 118 F CB 1.618 40.561 39.000 -0.094 0.000 1.332 118 F HN 0.298 nan 8.300 nan 0.000 0.490 119 K N 1.886 122.289 120.400 0.005 0.000 2.581 119 K HA 0.612 4.932 4.320 0.000 0.000 0.249 119 K C -2.347 174.403 176.600 0.250 0.000 0.966 119 K CA -0.657 55.597 56.287 -0.054 0.000 0.811 119 K CB 2.327 34.693 32.500 -0.223 0.000 1.223 119 K HN 0.712 nan 8.250 nan 0.000 0.438 120 V N 5.077 125.189 119.914 0.330 0.000 2.384 120 V HA 0.478 4.598 4.120 0.000 0.000 0.287 120 V C -0.873 175.348 176.094 0.212 0.000 1.020 120 V CA -0.588 61.887 62.300 0.292 0.000 0.850 120 V CB 0.833 32.945 31.823 0.482 0.000 0.987 120 V HN 0.965 nan 8.190 nan 0.000 0.436 121 H N 2.100 121.101 119.070 -0.114 0.000 3.079 121 H HA 0.898 5.454 4.556 0.000 0.000 0.356 121 H C -0.357 174.885 175.328 -0.142 0.000 1.221 121 H CA -0.353 55.618 56.048 -0.129 0.000 1.185 121 H CB 2.054 31.740 29.762 -0.127 0.000 1.882 121 H HN 0.899 nan 8.280 nan 0.000 0.543 122 G N -0.407 108.317 108.800 -0.126 0.000 2.488 122 G HA2 0.371 4.331 3.960 0.000 0.000 0.301 122 G HA3 0.371 4.331 3.960 0.000 0.000 0.301 122 G C -0.091 174.773 174.900 -0.060 0.000 1.339 122 G CA -0.389 44.624 45.100 -0.144 0.000 0.803 122 G HN 1.078 nan 8.290 nan 0.000 0.482 123 T N -2.196 112.334 114.554 -0.041 0.000 3.044 123 T HA 0.432 4.783 4.350 0.000 0.000 0.260 123 T C 1.235 175.940 174.700 0.008 0.000 1.019 123 T CA 0.901 62.994 62.100 -0.012 0.000 0.921 123 T CB 0.320 69.182 68.868 -0.010 0.000 1.053 123 T HN 1.322 nan 8.240 nan 0.000 0.533 124 G N 2.043 110.858 108.800 0.024 0.000 2.305 124 G HA2 0.289 4.249 3.960 0.000 0.000 0.243 124 G HA3 0.289 4.249 3.960 0.000 0.000 0.243 124 G C -0.173 174.771 174.900 0.074 0.000 1.288 124 G CA -0.450 44.682 45.100 0.054 0.000 0.901 124 G HN 0.431 nan 8.290 nan 0.000 0.516 125 K N 2.324 122.756 120.400 0.052 0.000 2.126 125 K HA 0.249 4.570 4.320 0.000 0.000 0.257 125 K C 0.818 177.460 176.600 0.070 0.000 1.007 125 K CA -0.382 55.936 56.287 0.051 0.000 0.928 125 K CB 1.059 33.577 32.500 0.029 0.000 1.013 125 K HN 0.716 nan 8.250 nan 0.000 0.473 126 K N 0.404 120.844 120.400 0.066 0.000 1.721 126 K HA -0.387 3.934 4.320 0.000 0.000 0.121 126 K C 0.827 177.492 176.600 0.108 0.000 1.152 126 K CA 2.250 58.577 56.287 0.068 0.000 0.360 126 K CB -0.901 31.623 32.500 0.040 0.000 0.626 126 K HN 0.993 nan 8.250 nan 0.000 0.878 127 N N 1.201 119.936 118.700 0.058 0.000 2.251 127 N HA 0.138 4.878 4.740 0.000 0.000 0.217 127 N C -0.161 175.254 175.510 -0.158 0.000 1.124 127 N CA -0.178 52.868 53.050 -0.006 0.000 0.843 127 N CB 0.108 38.593 38.487 -0.003 0.000 1.024 127 N HN 0.228 nan 8.380 nan 0.000 0.501 128 L N 2.946 124.140 121.223 -0.049 0.000 2.480 128 L HA 0.256 4.596 4.340 0.000 0.000 0.243 128 L C -0.130 176.704 176.870 -0.059 0.000 1.315 128 L CA -0.433 54.350 54.840 -0.094 0.000 1.231 128 L CB -0.928 41.110 42.059 -0.036 0.000 1.444 128 L HN 0.443 nan 8.230 nan 0.000 0.409 129 H N -0.595 118.453 119.070 -0.036 0.000 3.017 129 H HA 0.882 5.438 4.556 0.000 0.000 0.346 129 H C -0.465 174.861 175.328 -0.003 0.000 1.286 129 H CA -0.622 55.414 56.048 -0.020 0.000 1.120 129 H CB 2.327 32.103 29.762 0.023 0.000 1.860 129 H HN 0.223 nan 8.280 nan 0.000 0.542 130 G N -0.224 108.719 108.800 0.238 0.000 2.315 130 G HA2 0.057 4.017 3.960 0.000 0.000 0.294 130 G HA3 0.057 4.017 3.960 0.000 0.000 0.294 130 G C -1.011 174.125 174.900 0.393 0.000 1.300 130 G CA -0.243 45.038 45.100 0.302 0.000 0.843 130 G HN 0.540 nan 8.290 nan 0.000 0.527 131 D N -0.509 120.146 120.400 0.426 0.000 2.423 131 D HA 0.400 5.040 4.640 0.000 0.000 0.212 131 D C 1.188 177.873 176.300 0.642 0.000 1.060 131 D CA 1.588 55.869 54.000 0.468 0.000 0.872 131 D CB 1.496 42.524 40.800 0.380 0.000 1.012 131 D HN 1.267 nan 8.370 nan 0.000 0.503 132 G N 0.520 109.595 108.800 0.459 0.000 2.346 132 G HA2 0.076 4.036 3.960 0.000 0.000 0.294 132 G HA3 0.076 4.036 3.960 0.000 0.000 0.294 132 G C -1.588 173.183 174.900 -0.215 0.000 1.294 132 G CA -0.908 44.335 45.100 0.239 0.000 0.962 132 G HN 0.033 nan 8.290 nan 0.000 0.508 133 I N 0.732 121.089 120.570 -0.354 0.000 2.603 133 I HA 0.693 4.863 4.170 0.000 0.000 0.300 133 I C 0.522 176.283 176.117 -0.593 0.000 1.017 133 I CA -0.906 60.164 61.300 -0.383 0.000 1.098 133 I CB 2.088 39.890 38.000 -0.330 0.000 1.279 133 I HN 0.983 nan 8.210 nan 0.000 0.437 134 A N 6.770 129.355 122.820 -0.392 0.000 2.355 134 A HA 0.843 5.163 4.320 0.000 0.000 0.317 134 A C -1.012 176.156 177.584 -0.693 0.000 1.094 134 A CA -0.516 51.175 52.037 -0.576 0.000 0.764 134 A CB 1.040 19.769 19.000 -0.452 0.000 1.230 134 A HN 0.639 nan 8.150 nan 0.000 0.448 135 L N 1.103 121.842 121.223 -0.806 0.000 2.317 135 L HA 0.591 4.931 4.340 0.000 0.000 0.281 135 L C -1.125 175.332 176.870 -0.688 0.000 1.024 135 L CA -0.359 54.147 54.840 -0.557 0.000 0.810 135 L CB 1.508 43.377 42.059 -0.317 0.000 1.240 135 L HN 0.824 nan 8.230 nan 0.000 0.427 136 W N 1.940 123.189 121.300 -0.084 0.000 2.819 136 W HA 0.431 5.091 4.660 0.000 0.000 0.337 136 W C -0.978 175.622 176.519 0.135 0.000 1.077 136 W CA -0.566 56.764 57.345 -0.024 0.000 1.226 136 W CB 1.637 31.076 29.460 -0.035 0.000 1.419 136 W HN 0.231 nan 8.180 nan 0.000 0.502 137 Y N 3.672 124.119 120.300 0.245 0.000 2.488 137 Y HA 0.547 5.097 4.550 0.000 0.000 0.330 137 Y C -0.423 175.612 175.900 0.225 0.000 1.013 137 Y CA -0.709 57.406 58.100 0.026 0.000 1.304 137 Y CB 0.659 39.042 38.460 -0.128 0.000 1.098 137 Y HN 0.379 nan 8.280 nan 0.000 0.498 138 T N 1.330 115.800 114.554 -0.141 0.000 2.896 138 T HA 0.364 4.714 4.350 0.000 0.000 0.297 138 T C 0.713 174.870 174.700 -0.906 0.000 1.108 138 T CA -1.054 60.847 62.100 -0.332 0.000 1.004 138 T CB 2.236 71.101 68.868 -0.005 0.000 1.159 138 T HN 0.633 nan 8.240 nan 0.000 0.499 139 R N 0.193 119.844 120.500 -1.414 0.000 2.083 139 R HA -0.052 4.289 4.340 0.000 0.000 0.237 139 R C -0.360 175.690 176.300 -0.417 0.000 1.137 139 R CA 1.464 56.894 56.100 -1.117 0.000 0.951 139 R CB -0.186 29.657 30.300 -0.763 0.000 0.851 139 R HN 0.691 nan 8.270 nan 0.000 0.434 140 D N -0.191 119.963 120.400 -0.409 0.000 2.268 140 D HA 0.215 4.855 4.640 0.000 0.000 0.249 140 D C -0.365 175.449 176.300 -0.809 0.000 1.008 140 D CA -0.330 53.389 54.000 -0.467 0.000 0.939 140 D CB 1.437 42.010 40.800 -0.378 0.000 1.170 140 D HN 0.262 nan 8.370 nan 0.000 0.468 141 R N 0.195 120.055 120.500 -1.067 0.000 2.836 141 R HA 0.637 4.978 4.340 0.000 0.000 0.269 141 R C -0.044 175.389 176.300 -1.444 0.000 1.010 141 R CA -0.869 54.143 56.100 -1.812 0.000 0.930 141 R CB 1.433 30.893 30.300 -1.401 0.000 1.218 141 R HN 0.449 nan 8.270 nan 0.000 0.473 142 L N -1.247 118.837 121.223 -1.898 0.000 5.174 142 L HA -0.210 4.130 4.340 0.000 0.000 0.420 142 L C -0.407 176.217 176.870 -0.410 0.000 0.973 142 L CA 0.611 54.978 54.840 -0.788 0.000 1.381 142 L CB -1.132 40.656 42.059 -0.451 0.000 1.819 142 L HN 0.496 nan 8.230 nan 0.000 0.645 143 V N 1.658 121.287 119.914 -0.476 0.000 2.408 143 V HA 0.304 4.425 4.120 0.000 0.000 0.267 143 V C -1.422 174.589 176.094 -0.138 0.000 1.047 143 V CA -1.043 61.101 62.300 -0.259 0.000 0.937 143 V CB 0.664 32.330 31.823 -0.262 0.000 0.999 143 V HN -0.037 nan 8.190 nan 0.000 0.472 144 P HA 0.602 nan 4.420 nan 0.000 0.276 144 P C 0.101 177.398 177.300 -0.005 0.000 1.252 144 P CA 0.164 63.267 63.100 0.005 0.000 0.802 144 P CB 1.753 33.464 31.700 0.020 0.000 1.035 145 G N -0.108 108.705 108.800 0.022 0.000 2.341 145 G HA2 0.318 4.278 3.960 0.000 0.000 0.299 145 G HA3 0.318 4.278 3.960 0.000 0.000 0.299 145 G C -2.780 172.137 174.900 0.029 0.000 1.274 145 G CA -0.606 44.508 45.100 0.024 0.000 0.853 145 G HN 0.230 nan 8.290 nan 0.000 0.493 146 P HA 0.164 nan 4.420 nan 0.000 0.245 146 P C 0.356 177.619 177.300 -0.062 0.000 1.206 146 P CA 0.308 63.383 63.100 -0.040 0.000 0.781 146 P CB 0.489 32.178 31.700 -0.018 0.000 0.994 147 V N 2.099 122.055 119.914 0.071 0.000 2.267 147 V HA 0.178 4.298 4.120 0.000 0.000 0.254 147 V C 0.211 176.434 176.094 0.214 0.000 1.144 147 V CA -0.476 61.869 62.300 0.075 0.000 0.992 147 V CB -2.029 30.007 31.823 0.354 0.000 1.199 147 V HN 0.019 nan 8.190 nan 0.000 0.493 148 F N 3.381 123.375 119.950 0.073 0.000 2.970 148 F HA -0.223 4.304 4.527 0.000 0.000 0.251 148 F C 1.637 177.513 175.800 0.127 0.000 0.993 148 F CA 1.170 59.213 58.000 0.071 0.000 0.869 148 F CB -1.699 37.319 39.000 0.031 0.000 0.762 148 F HN 0.767 nan 8.300 nan 0.000 0.817 149 G N -1.497 107.409 108.800 0.177 0.000 2.213 149 G HA2 -0.170 3.790 3.960 0.000 0.000 0.236 149 G HA3 -0.170 3.790 3.960 0.000 0.000 0.236 149 G C 0.272 175.272 174.900 0.167 0.000 0.991 149 G CA 0.240 45.435 45.100 0.159 0.000 0.629 149 G HN 0.948 nan 8.290 nan 0.000 0.517 150 S N -0.160 115.664 115.700 0.206 0.000 2.715 150 S HA 0.670 5.140 4.470 0.000 0.000 0.307 150 S C 0.376 174.973 174.600 -0.005 0.000 1.119 150 S CA 0.199 58.432 58.200 0.055 0.000 0.937 150 S CB 0.937 64.042 63.200 -0.158 0.000 1.150 150 S HN 0.862 nan 8.310 nan 0.000 0.521 151 K N 1.382 121.711 120.400 -0.118 0.000 2.414 151 K HA 0.196 4.516 4.320 0.000 0.000 0.272 151 K C -0.370 176.310 176.600 0.134 0.000 0.993 151 K CA -0.333 55.941 56.287 -0.022 0.000 0.964 151 K CB 0.261 32.717 32.500 -0.073 0.000 0.925 151 K HN 0.443 nan 8.250 nan 0.000 0.487 152 D N 1.258 121.776 120.400 0.198 0.000 2.433 152 D HA 0.080 4.720 4.640 0.000 0.000 0.255 152 D C -0.419 176.022 176.300 0.235 0.000 1.226 152 D CA -0.132 54.062 54.000 0.322 0.000 1.015 152 D CB 0.204 41.141 40.800 0.228 0.000 1.091 152 D HN 0.784 nan 8.370 nan 0.000 0.527 153 N N -0.577 118.195 118.700 0.120 0.000 2.727 153 N HA -0.243 4.497 4.740 0.000 0.000 0.249 153 N C -0.564 174.857 175.510 -0.149 0.000 1.048 153 N CA 0.638 53.636 53.050 -0.088 0.000 0.714 153 N CB -1.576 36.897 38.487 -0.024 0.000 0.959 153 N HN 0.285 nan 8.380 nan 0.000 0.544 154 F N -1.116 118.829 119.950 -0.009 0.000 2.368 154 F HA 0.519 5.046 4.527 0.000 0.000 0.308 154 F C 0.921 176.626 175.800 -0.157 0.000 1.198 154 F CA -0.700 57.284 58.000 -0.026 0.000 1.130 154 F CB 0.654 39.680 39.000 0.042 0.000 1.300 154 F HN 0.017 nan 8.300 nan 0.000 0.537 155 H N 0.508 119.694 119.070 0.193 0.000 2.646 155 H HA 0.562 5.118 4.556 0.000 0.000 0.328 155 H C 0.415 175.888 175.328 0.242 0.000 0.998 155 H CA -0.144 55.980 56.048 0.126 0.000 1.225 155 H CB 0.862 30.627 29.762 0.005 0.000 1.457 155 H HN 1.085 nan 8.280 nan 0.000 0.505 156 G N 1.925 111.040 108.800 0.525 0.000 2.255 156 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 156 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 156 G C -1.886 173.359 174.900 0.574 0.000 1.307 156 G CA -0.754 44.715 45.100 0.615 0.000 1.162 156 G HN 0.497 nan 8.290 nan 0.000 0.494 157 L N 0.908 122.434 121.223 0.505 0.000 2.341 157 L HA 0.932 5.272 4.340 0.000 0.000 0.278 157 L C 0.298 177.256 176.870 0.148 0.000 1.005 157 L CA 0.121 55.155 54.840 0.324 0.000 0.818 157 L CB 1.404 43.615 42.059 0.253 0.000 1.259 157 L HN 1.906 nan 8.230 nan 0.000 0.418 158 A N 5.376 128.109 122.820 -0.143 0.000 2.355 158 A HA 0.840 5.160 4.320 0.000 0.000 0.317 158 A C -1.177 175.885 177.584 -0.871 0.000 1.094 158 A CA -0.441 51.097 52.037 -0.831 0.000 0.764 158 A CB 0.895 19.050 19.000 -1.408 0.000 1.230 158 A HN 0.598 nan 8.150 nan 0.000 0.448 159 I N 2.288 122.329 120.570 -0.882 0.000 2.382 159 I HA 0.444 4.614 4.170 0.000 0.000 0.286 159 I C -1.187 174.472 176.117 -0.763 0.000 1.002 159 I CA 0.025 60.919 61.300 -0.677 0.000 1.135 159 I CB 1.066 38.837 38.000 -0.382 0.000 1.288 159 I HN 0.419 nan 8.210 nan 0.000 0.448 160 F N 6.444 126.150 119.950 -0.407 0.000 2.421 160 F HA 0.556 5.083 4.527 0.000 0.000 0.337 160 F C -0.196 175.336 175.800 -0.447 0.000 1.105 160 F CA -1.078 56.585 58.000 -0.561 0.000 1.049 160 F CB 1.191 39.981 39.000 -0.349 0.000 1.139 160 F HN 0.130 nan 8.300 nan 0.000 0.479 161 L N 3.554 124.551 121.223 -0.377 0.000 2.335 161 L HA 0.310 4.650 4.340 0.000 0.000 0.268 161 L C -0.491 176.407 176.870 0.047 0.000 1.037 161 L CA -0.232 54.490 54.840 -0.197 0.000 0.895 161 L CB 0.470 42.158 42.059 -0.617 0.000 1.266 161 L HN 0.406 nan 8.230 nan 0.000 0.439 162 D N 0.700 121.257 120.400 0.263 0.000 2.274 162 D HA 0.237 4.877 4.640 0.000 0.000 0.239 162 D C 1.026 177.706 176.300 0.633 0.000 1.104 162 D CA -0.111 54.179 54.000 0.483 0.000 0.840 162 D CB 1.600 42.787 40.800 0.646 0.000 1.100 162 D HN 0.529 nan 8.370 nan 0.000 0.477 163 T N 0.890 115.814 114.554 0.616 0.000 3.069 163 T HA 0.103 4.453 4.350 0.000 0.000 0.252 163 T C 0.223 175.234 174.700 0.518 0.000 1.053 163 T CA -0.168 62.262 62.100 0.551 0.000 0.964 163 T CB -0.179 69.013 68.868 0.539 0.000 1.005 163 T HN 0.323 nan 8.240 nan 0.000 0.532 164 Y N 2.885 123.320 120.300 0.226 0.000 2.346 164 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 164 Y C -3.051 172.543 175.900 -0.510 0.000 0.985 164 Y CA -3.326 54.699 58.100 -0.125 0.000 1.112 164 Y CB 2.257 40.684 38.460 -0.056 0.000 1.170 164 Y HN -0.099 nan 8.280 nan 0.000 0.447 165 P HA 0.204 nan 4.420 nan 0.000 0.273 165 P C -0.640 175.903 177.300 -1.262 0.000 1.428 165 P CA 0.261 62.352 63.100 -1.682 0.000 0.995 165 P CB 0.659 31.513 31.700 -1.410 0.000 1.286 166 N N 1.080 119.269 118.700 -0.851 0.000 2.331 166 N HA -0.108 4.632 4.740 0.000 0.000 0.180 166 N C 0.579 175.871 175.510 -0.363 0.000 1.019 166 N CA 0.845 53.594 53.050 -0.502 0.000 0.881 166 N CB -0.240 38.044 38.487 -0.339 0.000 0.972 166 N HN 0.415 nan 8.380 nan 0.000 0.435 167 D N 0.766 120.941 120.400 -0.375 0.000 2.338 167 D HA 0.024 4.664 4.640 0.000 0.000 0.255 167 D C 0.324 176.488 176.300 -0.227 0.000 1.237 167 D CA 0.161 54.007 54.000 -0.257 0.000 0.883 167 D CB 0.552 41.206 40.800 -0.243 0.000 1.087 167 D HN 0.164 nan 8.370 nan 0.000 0.485 168 E N 1.213 121.318 120.200 -0.158 0.000 2.268 168 E HA -0.098 4.253 4.350 0.000 0.000 0.195 168 E C 0.971 177.514 176.600 -0.095 0.000 0.995 168 E CA 0.985 57.312 56.400 -0.122 0.000 0.836 168 E CB 0.216 29.869 29.700 -0.077 0.000 0.763 168 E HN 0.543 nan 8.360 nan 0.000 0.491 169 T N -2.129 112.371 114.554 -0.089 0.000 3.266 169 T HA 0.109 4.459 4.350 0.000 0.000 0.278 169 T C 0.376 175.028 174.700 -0.081 0.000 1.010 169 T CA -0.484 61.576 62.100 -0.066 0.000 0.909 169 T CB 0.465 69.311 68.868 -0.036 0.000 1.122 169 T HN -0.172 nan 8.240 nan 0.000 0.536 170 T N 1.700 116.192 114.554 -0.103 0.000 2.946 170 T HA 0.055 4.405 4.350 0.000 0.000 0.311 170 T C 0.828 175.496 174.700 -0.054 0.000 1.063 170 T CA 0.269 62.317 62.100 -0.087 0.000 1.139 170 T CB 0.457 69.296 68.868 -0.048 0.000 0.994 170 T HN 0.499 nan 8.240 nan 0.000 0.547 171 E N 2.894 123.055 120.200 -0.066 0.000 2.501 171 E HA 0.142 4.492 4.350 0.000 0.000 0.201 171 E C 0.467 177.035 176.600 -0.053 0.000 1.016 171 E CA -0.100 56.271 56.400 -0.048 0.000 0.920 171 E CB 0.635 30.305 29.700 -0.051 0.000 1.023 171 E HN 0.460 nan 8.360 nan 0.000 0.474 172 R N 0.615 121.076 120.500 -0.066 0.000 2.668 172 R HA 0.455 4.795 4.340 0.000 0.000 0.279 172 R C -0.591 175.737 176.300 0.047 0.000 0.976 172 R CA -0.666 55.349 56.100 -0.142 0.000 0.978 172 R CB 2.114 32.059 30.300 -0.593 0.000 1.133 172 R HN -0.129 nan 8.270 nan 0.000 0.484 173 V N 3.265 123.204 119.914 0.041 0.000 2.439 173 V HA 0.355 4.475 4.120 0.000 0.000 0.282 173 V C -0.530 175.625 176.094 0.103 0.000 1.039 173 V CA -0.336 62.049 62.300 0.143 0.000 0.913 173 V CB 0.866 32.751 31.823 0.104 0.000 0.983 173 V HN 0.469 nan 8.190 nan 0.000 0.460 174 F N 4.423 124.418 119.950 0.075 0.000 2.440 174 F HA 0.621 5.148 4.527 0.000 0.000 0.328 174 F C -1.774 174.052 175.800 0.043 0.000 1.070 174 F CA -2.480 55.579 58.000 0.098 0.000 1.011 174 F CB 0.780 39.819 39.000 0.064 0.000 1.226 174 F HN 0.321 nan 8.300 nan 0.000 0.491 175 P HA 0.055 nan 4.420 nan 0.000 0.270 175 P C -1.692 175.618 177.300 0.017 0.000 1.223 175 P CA 0.085 63.238 63.100 0.089 0.000 0.785 175 P CB 0.323 31.760 31.700 -0.438 0.000 0.923 176 Y N 1.393 121.602 120.300 -0.153 0.000 2.373 176 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 176 Y C -0.835 175.061 175.900 -0.006 0.000 0.979 176 Y CA -0.732 57.202 58.100 -0.275 0.000 1.080 176 Y CB 1.083 39.029 38.460 -0.858 0.000 1.190 176 Y HN 0.186 nan 8.280 nan 0.000 0.446 177 I N 6.077 126.440 120.570 -0.344 0.000 2.336 177 I HA 0.496 4.666 4.170 0.000 0.000 0.292 177 I C -0.430 175.519 176.117 -0.280 0.000 0.991 177 I CA -0.327 60.858 61.300 -0.192 0.000 1.227 177 I CB 1.318 39.222 38.000 -0.159 0.000 1.366 177 I HN 0.692 nan 8.210 nan 0.000 0.466 178 S N 5.591 121.271 115.700 -0.033 0.000 2.618 178 S HA 0.832 5.302 4.470 0.000 0.000 0.277 178 S C -0.694 173.889 174.600 -0.029 0.000 1.138 178 S CA -0.785 57.453 58.200 0.062 0.000 0.844 178 S CB 2.058 65.478 63.200 0.367 0.000 1.127 178 S HN 0.436 nan 8.310 nan 0.000 0.474 179 V N -1.072 118.838 119.914 -0.007 0.000 2.815 179 V HA 0.874 4.995 4.120 0.000 0.000 0.314 179 V C -0.525 175.580 176.094 0.018 0.000 1.064 179 V CA -0.859 61.379 62.300 -0.104 0.000 0.952 179 V CB 1.451 33.236 31.823 -0.064 0.000 1.020 179 V HN 1.158 nan 8.190 nan 0.000 0.439 180 M N 3.354 122.938 119.600 -0.026 0.000 2.378 180 M HA 0.764 5.244 4.480 0.000 0.000 0.289 180 M C -2.221 174.226 176.300 0.245 0.000 1.136 180 M CA -0.434 54.987 55.300 0.203 0.000 0.917 180 M CB 2.284 35.142 32.600 0.430 0.000 1.669 180 M HN 0.635 nan 8.290 nan 0.000 0.461 181 V N 4.234 124.291 119.914 0.238 0.000 2.495 181 V HA 0.650 4.770 4.120 0.000 0.000 0.298 181 V C -0.728 175.459 176.094 0.156 0.000 1.031 181 V CA -0.660 61.775 62.300 0.225 0.000 0.871 181 V CB 1.984 33.895 31.823 0.147 0.000 0.988 181 V HN 0.883 nan 8.190 nan 0.000 0.432 182 N N 3.008 121.772 118.700 0.107 0.000 2.235 182 N HA 0.400 5.140 4.740 0.000 0.000 0.293 182 N C -0.847 174.603 175.510 -0.100 0.000 1.083 182 N CA -0.455 52.503 53.050 -0.153 0.000 0.801 182 N CB 2.206 40.227 38.487 -0.777 0.000 1.559 182 N HN 0.574 nan 8.380 nan 0.000 0.472 183 N N 1.208 119.824 118.700 -0.140 0.000 2.553 183 N HA 0.322 5.062 4.740 0.000 0.000 0.298 183 N C 0.553 175.865 175.510 -0.331 0.000 1.596 183 N CA 0.580 53.576 53.050 -0.090 0.000 0.910 183 N CB -0.214 38.315 38.487 0.071 0.000 1.336 183 N HN 0.823 nan 8.380 nan 0.000 0.497 184 G N -0.568 107.813 108.800 -0.699 0.000 2.258 184 G HA2 -0.350 3.611 3.960 0.000 0.000 0.233 184 G HA3 -0.350 3.611 3.960 0.000 0.000 0.233 184 G C 1.110 175.844 174.900 -0.277 0.000 1.006 184 G CA 0.657 45.328 45.100 -0.716 0.000 0.620 184 G HN 0.629 nan 8.290 nan 0.000 0.511 185 S N 0.008 115.600 115.700 -0.179 0.000 2.478 185 S HA 0.479 4.949 4.470 0.000 0.000 0.222 185 S C 1.123 175.681 174.600 -0.070 0.000 1.008 185 S CA 0.398 58.548 58.200 -0.084 0.000 0.928 185 S CB 0.031 63.207 63.200 -0.039 0.000 0.781 185 S HN 0.602 nan 8.310 nan 0.000 0.518 186 L N 2.033 123.192 121.223 -0.106 0.000 2.334 186 L HA 0.545 4.885 4.340 0.000 0.000 0.277 186 L C 0.256 177.122 176.870 -0.007 0.000 1.075 186 L CA -0.532 54.286 54.840 -0.036 0.000 0.804 186 L CB 1.470 43.519 42.059 -0.017 0.000 1.174 186 L HN 0.152 nan 8.230 nan 0.000 0.438 187 S N 1.530 117.283 115.700 0.088 0.000 2.454 187 S HA 0.323 4.793 4.470 0.000 0.000 0.306 187 S C -0.824 173.943 174.600 0.278 0.000 1.100 187 S CA -0.548 57.749 58.200 0.163 0.000 1.087 187 S CB 0.674 63.947 63.200 0.122 0.000 1.019 187 S HN 0.382 nan 8.310 nan 0.000 0.480 188 Y N 4.243 124.691 120.300 0.245 0.000 2.480 188 Y HA 0.254 4.804 4.550 0.000 0.000 0.341 188 Y C 0.232 176.247 175.900 0.192 0.000 1.031 188 Y CA -0.381 57.876 58.100 0.261 0.000 1.295 188 Y CB 0.416 39.059 38.460 0.306 0.000 1.162 188 Y HN 0.639 nan 8.280 nan 0.000 0.523 189 D N 4.906 125.168 120.400 -0.230 0.000 2.435 189 D HA -0.005 4.635 4.640 0.000 0.000 0.230 189 D C 0.963 176.971 176.300 -0.487 0.000 1.215 189 D CA 0.269 54.175 54.000 -0.158 0.000 0.947 189 D CB -0.004 40.881 40.800 0.142 0.000 1.048 189 D HN 0.896 nan 8.370 nan 0.000 0.512 190 H N 2.067 120.892 119.070 -0.409 0.000 2.387 190 H HA -0.163 4.394 4.556 0.000 0.000 0.299 190 H C 1.902 177.107 175.328 -0.205 0.000 1.090 190 H CA 2.356 58.203 56.048 -0.335 0.000 1.332 190 H CB 0.367 30.093 29.762 -0.061 0.000 1.386 190 H HN 0.347 nan 8.280 nan 0.000 0.516 191 S N -0.591 115.047 115.700 -0.102 0.000 2.469 191 S HA -0.075 4.395 4.470 0.000 0.000 0.238 191 S C 1.340 175.828 174.600 -0.187 0.000 0.998 191 S CA 0.856 58.996 58.200 -0.101 0.000 0.957 191 S CB 0.032 63.239 63.200 0.012 0.000 0.764 191 S HN 0.325 nan 8.310 nan 0.000 0.514 192 K N 1.125 121.376 120.400 -0.248 0.000 2.537 192 K HA 0.182 4.502 4.320 0.000 0.000 0.206 192 K C -0.561 175.806 176.600 -0.387 0.000 1.041 192 K CA 0.083 56.176 56.287 -0.323 0.000 1.090 192 K CB 0.030 32.300 32.500 -0.382 0.000 0.833 192 K HN 0.301 nan 8.250 nan 0.000 0.493 193 D N 1.070 121.251 120.400 -0.364 0.000 2.751 193 D HA -0.181 4.459 4.640 0.000 0.000 0.233 193 D C 0.698 176.880 176.300 -0.197 0.000 1.149 193 D CA 1.343 55.235 54.000 -0.179 0.000 0.682 193 D CB -1.365 39.495 40.800 0.100 0.000 1.068 193 D HN 0.560 nan 8.370 nan 0.000 0.429 194 G N 0.454 108.900 108.800 -0.589 0.000 2.225 194 G HA2 -0.455 3.505 3.960 0.000 0.000 0.267 194 G HA3 -0.455 3.505 3.960 0.000 0.000 0.267 194 G C 1.046 175.824 174.900 -0.203 0.000 1.024 194 G CA 0.993 45.860 45.100 -0.387 0.000 0.784 194 G HN 0.584 nan 8.290 nan 0.000 0.507 195 R N -0.847 119.343 120.500 -0.517 0.000 2.113 195 R HA -0.173 4.167 4.340 0.000 0.000 0.244 195 R C 2.196 178.282 176.300 -0.358 0.000 1.142 195 R CA 2.492 58.238 56.100 -0.590 0.000 0.953 195 R CB -0.327 29.311 30.300 -1.104 0.000 0.860 195 R HN 0.687 nan 8.270 nan 0.000 0.438 196 W N -0.608 120.704 121.300 0.021 0.000 2.800 196 W HA 0.035 4.695 4.660 0.000 0.000 0.249 196 W C 1.532 178.095 176.519 0.073 0.000 1.294 196 W CA 0.758 58.122 57.345 0.031 0.000 1.402 196 W CB 0.154 29.620 29.460 0.010 0.000 1.126 196 W HN 0.153 nan 8.180 nan 0.000 0.652 197 T N -3.139 111.577 114.554 0.271 0.000 3.091 197 T HA 0.103 4.453 4.350 0.000 0.000 0.277 197 T C 0.191 175.067 174.700 0.294 0.000 0.996 197 T CA -0.477 61.795 62.100 0.287 0.000 0.897 197 T CB -0.146 68.924 68.868 0.337 0.000 1.109 197 T HN 0.080 nan 8.240 nan 0.000 0.534 198 E N 1.330 121.677 120.200 0.244 0.000 2.351 198 E HA 0.184 4.535 4.350 0.000 0.000 0.266 198 E C 0.537 177.268 176.600 0.219 0.000 1.031 198 E CA -0.272 56.280 56.400 0.253 0.000 0.911 198 E CB 0.524 30.346 29.700 0.204 0.000 0.986 198 E HN 0.342 nan 8.360 nan 0.000 0.446 199 L N 3.546 124.903 121.223 0.224 0.000 2.127 199 L HA 0.190 4.530 4.340 0.000 0.000 0.203 199 L C 0.596 177.575 176.870 0.181 0.000 1.080 199 L CA 0.981 55.951 54.840 0.217 0.000 0.768 199 L CB 0.084 42.259 42.059 0.194 0.000 0.924 199 L HN 0.681 nan 8.230 nan 0.000 0.444 200 A N -1.909 121.004 122.820 0.155 0.000 2.586 200 A HA 0.656 4.976 4.320 0.000 0.000 0.291 200 A C -0.799 176.851 177.584 0.110 0.000 1.062 200 A CA 0.153 52.264 52.037 0.124 0.000 0.666 200 A CB 1.068 20.117 19.000 0.082 0.000 1.281 200 A HN 0.172 nan 8.150 nan 0.000 0.421 201 G N -1.628 107.212 108.800 0.068 0.000 2.495 201 G HA2 0.732 4.692 3.960 0.000 0.000 0.294 201 G HA3 0.732 4.692 3.960 0.000 0.000 0.294 201 G C -0.771 173.942 174.900 -0.312 0.000 1.397 201 G CA 0.346 45.359 45.100 -0.145 0.000 0.790 201 G HN 2.619 nan 8.290 nan 0.000 0.486 202 c N -1.528 116.612 118.600 -0.767 0.000 3.239 202 c HA 0.838 5.408 4.570 0.000 0.000 0.329 202 c C 0.230 173.926 174.090 -0.657 0.000 1.252 202 c CA -0.560 55.477 56.329 -0.487 0.000 1.323 202 c CB 1.005 43.397 42.510 -0.197 0.000 1.663 202 c HN 0.986 nan 8.230 nan 0.000 0.487 203 T N 2.525 116.948 114.554 -0.219 0.000 2.930 203 T HA 0.555 4.905 4.350 0.000 0.000 0.306 203 T C 0.233 174.915 174.700 -0.029 0.000 1.045 203 T CA 0.820 62.885 62.100 -0.058 0.000 1.134 203 T CB 0.664 69.567 68.868 0.059 0.000 0.961 203 T HN 1.652 nan 8.240 nan 0.000 0.545 204 A N 2.563 125.398 122.820 0.025 0.000 2.465 204 A HA 0.502 4.822 4.320 0.000 0.000 0.292 204 A C -0.863 176.768 177.584 0.079 0.000 1.041 204 A CA -0.813 51.301 52.037 0.129 0.000 0.718 204 A CB 1.317 20.483 19.000 0.276 0.000 1.266 204 A HN 0.665 nan 8.150 nan 0.000 0.403 205 D N 2.530 122.980 120.400 0.084 0.000 2.522 205 D HA 0.370 5.010 4.640 0.000 0.000 0.218 205 D C 0.266 176.611 176.300 0.074 0.000 1.149 205 D CA -0.360 53.639 54.000 -0.003 0.000 0.981 205 D CB -0.397 40.421 40.800 0.030 0.000 1.041 205 D HN 0.414 nan 8.370 nan 0.000 0.518 206 F N 0.859 120.886 119.950 0.128 0.000 2.682 206 F HA 0.427 4.954 4.527 0.000 0.000 0.308 206 F C 0.786 176.646 175.800 0.099 0.000 1.093 206 F CA -0.995 57.099 58.000 0.157 0.000 1.244 206 F CB 0.026 39.245 39.000 0.366 0.000 1.052 206 F HN -0.060 nan 8.300 nan 0.000 0.573 207 R N 1.776 122.241 120.500 -0.058 0.000 2.349 207 R HA 0.225 4.566 4.340 0.000 0.000 0.299 207 R C -0.029 176.239 176.300 -0.053 0.000 1.027 207 R CA -0.187 55.899 56.100 -0.023 0.000 0.958 207 R CB 0.229 30.402 30.300 -0.212 0.000 1.047 207 R HN 0.213 nan 8.270 nan 0.000 0.468 208 N N 2.075 120.757 118.700 -0.030 0.000 2.740 208 N HA -0.170 4.570 4.740 0.000 0.000 0.248 208 N C -1.215 174.225 175.510 -0.116 0.000 1.062 208 N CA 0.829 53.842 53.050 -0.063 0.000 0.704 208 N CB -0.510 37.935 38.487 -0.070 0.000 0.968 208 N HN 0.538 nan 8.380 nan 0.000 0.547 209 R N 0.294 120.690 120.500 -0.174 0.000 2.531 209 R HA 0.205 4.545 4.340 0.000 0.000 0.273 209 R C 0.802 176.873 176.300 -0.382 0.000 1.070 209 R CA -0.363 55.539 56.100 -0.331 0.000 1.112 209 R CB 0.413 30.433 30.300 -0.467 0.000 1.049 209 R HN 0.031 nan 8.270 nan 0.000 0.508 210 D N 1.130 121.270 120.400 -0.434 0.000 2.319 210 D HA 0.023 4.663 4.640 0.000 0.000 0.230 210 D C 0.280 176.483 176.300 -0.162 0.000 1.094 210 D CA 0.674 54.536 54.000 -0.230 0.000 0.856 210 D CB 0.149 40.901 40.800 -0.081 0.000 0.915 210 D HN 0.501 nan 8.370 nan 0.000 0.517 211 H N -2.069 116.957 119.070 -0.074 0.000 2.990 211 H HA 0.316 4.872 4.556 0.000 0.000 0.343 211 H C -0.850 174.404 175.328 -0.124 0.000 1.270 211 H CA -0.862 55.141 56.048 -0.075 0.000 1.118 211 H CB 0.702 30.433 29.762 -0.051 0.000 1.861 211 H HN -0.323 nan 8.280 nan 0.000 0.544 212 D N 2.045 122.460 120.400 0.025 0.000 2.443 212 D HA 0.151 4.791 4.640 0.000 0.000 0.239 212 D C 0.367 176.472 176.300 -0.325 0.000 1.136 212 D CA 0.623 54.482 54.000 -0.234 0.000 0.879 212 D CB 1.047 41.605 40.800 -0.404 0.000 1.195 212 D HN 0.599 nan 8.370 nan 0.000 0.443 213 T N -0.800 113.353 114.554 -0.668 0.000 2.841 213 T HA 0.711 5.061 4.350 0.000 0.000 0.283 213 T C -0.544 173.589 174.700 -0.945 0.000 1.000 213 T CA -0.838 60.885 62.100 -0.629 0.000 0.977 213 T CB 0.581 69.032 68.868 -0.695 0.000 0.979 213 T HN 0.141 nan 8.240 nan 0.000 0.446 214 F N 1.196 121.088 119.950 -0.097 0.000 2.588 214 F HA 0.783 5.310 4.527 0.000 0.000 0.314 214 F C -0.647 175.476 175.800 0.538 0.000 1.069 214 F CA -1.373 56.754 58.000 0.212 0.000 0.931 214 F CB 2.044 41.118 39.000 0.124 0.000 1.260 214 F HN 0.542 nan 8.300 nan 0.000 0.465 215 L N 1.847 123.530 121.223 0.767 0.000 2.381 215 L HA 0.923 5.263 4.340 0.000 0.000 0.268 215 L C -1.025 175.953 176.870 0.180 0.000 0.997 215 L CA -0.513 54.590 54.840 0.437 0.000 0.818 215 L CB 1.882 44.041 42.059 0.168 0.000 1.310 215 L HN 0.749 nan 8.230 nan 0.000 0.416 216 A N 3.983 126.651 122.820 -0.253 0.000 2.355 216 A HA 0.820 5.140 4.320 0.000 0.000 0.317 216 A C -1.551 175.911 177.584 -0.203 0.000 1.094 216 A CA -0.530 51.228 52.037 -0.465 0.000 0.764 216 A CB 1.583 19.701 19.000 -1.471 0.000 1.230 216 A HN 0.442 nan 8.150 nan 0.000 0.448 217 V N 2.872 122.779 119.914 -0.013 0.000 2.443 217 V HA 0.539 4.659 4.120 0.000 0.000 0.293 217 V C 0.064 176.213 176.094 0.092 0.000 1.021 217 V CA -0.534 61.796 62.300 0.050 0.000 0.848 217 V CB 1.394 33.320 31.823 0.172 0.000 0.998 217 V HN 0.940 nan 8.190 nan 0.000 0.424 218 R N 3.613 124.073 120.500 -0.066 0.000 2.494 218 R HA 0.584 4.924 4.340 0.000 0.000 0.305 218 R C -2.071 174.040 176.300 -0.316 0.000 0.959 218 R CA -0.623 55.379 56.100 -0.164 0.000 0.864 218 R CB 1.671 31.880 30.300 -0.153 0.000 1.159 218 R HN 0.673 nan 8.270 nan 0.000 0.446 219 Y N 2.320 122.111 120.300 -0.848 0.000 2.346 219 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 219 Y C -1.511 173.975 175.900 -0.691 0.000 0.985 219 Y CA -0.412 57.149 58.100 -0.898 0.000 1.112 219 Y CB 1.989 39.570 38.460 -1.465 0.000 1.170 219 Y HN 0.587 nan 8.280 nan 0.000 0.447 220 S N 6.121 121.250 115.700 -0.952 0.000 2.584 220 S HA 0.453 4.923 4.470 0.000 0.000 0.280 220 S C -0.963 173.326 174.600 -0.519 0.000 1.162 220 S CA -0.731 57.072 58.200 -0.661 0.000 0.951 220 S CB 0.660 63.638 63.200 -0.371 0.000 1.108 220 S HN 0.851 nan 8.310 nan 0.000 0.464 221 R N 2.849 123.137 120.500 -0.353 0.000 3.416 221 R HA -0.220 4.120 4.340 0.000 0.000 0.263 221 R C 1.147 177.336 176.300 -0.185 0.000 1.053 221 R CA 1.003 57.017 56.100 -0.143 0.000 0.705 221 R CB -2.119 28.116 30.300 -0.108 0.000 1.124 221 R HN 1.772 nan 8.270 nan 0.000 0.444 222 G N -0.156 108.458 108.800 -0.309 0.000 2.205 222 G HA2 -0.408 3.552 3.960 0.000 0.000 0.261 222 G HA3 -0.408 3.552 3.960 0.000 0.000 0.261 222 G C 0.152 175.008 174.900 -0.072 0.000 0.980 222 G CA 0.507 45.542 45.100 -0.109 0.000 0.632 222 G HN 0.491 nan 8.290 nan 0.000 0.533 223 R N 0.073 120.461 120.500 -0.186 0.000 2.254 223 R HA 0.625 4.965 4.340 0.000 0.000 0.318 223 R C -0.843 175.416 176.300 -0.068 0.000 1.031 223 R CA -0.773 55.262 56.100 -0.108 0.000 0.905 223 R CB 0.528 30.752 30.300 -0.128 0.000 1.050 223 R HN 0.269 nan 8.270 nan 0.000 0.456 224 L N 4.043 125.280 121.223 0.023 0.000 2.298 224 L HA 0.449 4.789 4.340 0.000 0.000 0.284 224 L C -1.278 175.576 176.870 -0.026 0.000 1.013 224 L CA 0.139 55.006 54.840 0.046 0.000 0.824 224 L CB 2.100 44.204 42.059 0.074 0.000 1.221 224 L HN 0.608 nan 8.230 nan 0.000 0.418 225 T N 4.379 118.895 114.554 -0.063 0.000 2.824 225 T HA 0.668 5.018 4.350 0.000 0.000 0.282 225 T C -0.857 173.789 174.700 -0.090 0.000 0.993 225 T CA -0.479 61.576 62.100 -0.076 0.000 0.967 225 T CB 1.709 70.518 68.868 -0.098 0.000 0.960 225 T HN 0.293 nan 8.240 nan 0.000 0.441 226 V N 4.631 124.496 119.914 -0.081 0.000 2.487 226 V HA 0.593 4.714 4.120 0.000 0.000 0.298 226 V C -0.323 175.722 176.094 -0.082 0.000 1.028 226 V CA -0.701 61.543 62.300 -0.093 0.000 0.860 226 V CB 1.446 33.219 31.823 -0.084 0.000 0.991 226 V HN 0.856 nan 8.190 nan 0.000 0.427 227 M N 3.552 123.084 119.600 -0.114 0.000 2.644 227 M HA 0.699 5.180 4.480 0.000 0.000 0.304 227 M C -0.250 176.143 176.300 0.155 0.000 1.215 227 M CA -0.518 54.777 55.300 -0.008 0.000 0.871 227 M CB 2.814 35.369 32.600 -0.076 0.000 1.740 227 M HN 0.728 nan 8.290 nan 0.000 0.464 228 T N -2.766 111.978 114.554 0.316 0.000 2.924 228 T HA 0.618 4.968 4.350 0.000 0.000 0.291 228 T C -1.351 173.617 174.700 0.446 0.000 1.045 228 T CA -0.743 61.601 62.100 0.406 0.000 1.015 228 T CB 2.045 71.077 68.868 0.274 0.000 1.103 228 T HN 0.652 nan 8.240 nan 0.000 0.496 229 D N 1.438 122.061 120.400 0.371 0.000 2.363 229 D HA 0.354 4.994 4.640 0.000 0.000 0.258 229 D C 0.136 176.546 176.300 0.183 0.000 1.259 229 D CA -0.663 53.401 54.000 0.107 0.000 0.921 229 D CB 0.132 40.756 40.800 -0.293 0.000 1.201 229 D HN 0.565 nan 8.370 nan 0.000 0.524 230 L N 1.435 122.756 121.223 0.163 0.000 2.817 230 L HA 0.340 4.680 4.340 0.000 0.000 0.248 230 L C 1.120 178.148 176.870 0.264 0.000 1.133 230 L CA -0.055 54.910 54.840 0.208 0.000 0.935 230 L CB 0.668 42.869 42.059 0.238 0.000 1.266 230 L HN 0.095 nan 8.230 nan 0.000 0.535 231 E N -0.150 120.097 120.200 0.078 0.000 2.538 231 E HA 0.033 4.383 4.350 0.000 0.000 0.207 231 E C -0.322 176.049 176.600 -0.382 0.000 1.002 231 E CA 0.081 56.452 56.400 -0.049 0.000 0.952 231 E CB 0.377 30.067 29.700 -0.017 0.000 1.031 231 E HN 0.140 nan 8.360 nan 0.000 0.476 232 D N 1.032 121.145 120.400 -0.477 0.000 2.870 232 D HA -0.178 4.462 4.640 0.000 0.000 0.228 232 D C 0.257 176.397 176.300 -0.267 0.000 1.147 232 D CA 0.803 54.518 54.000 -0.474 0.000 0.757 232 D CB -0.916 39.411 40.800 -0.788 0.000 1.091 232 D HN 0.153 nan 8.370 nan 0.000 0.429 233 K N -0.058 120.217 120.400 -0.208 0.000 2.358 233 K HA 0.124 4.444 4.320 0.000 0.000 0.200 233 K C 0.663 177.147 176.600 -0.193 0.000 1.030 233 K CA 0.174 56.360 56.287 -0.168 0.000 1.097 233 K CB 0.296 32.721 32.500 -0.126 0.000 0.862 233 K HN 0.156 nan 8.250 nan 0.000 0.534 234 N N 2.576 121.125 118.700 -0.251 0.000 2.727 234 N HA -0.224 4.516 4.740 0.000 0.000 0.249 234 N C -1.327 173.952 175.510 -0.385 0.000 1.048 234 N CA 0.934 53.781 53.050 -0.338 0.000 0.714 234 N CB -0.787 37.546 38.487 -0.257 0.000 0.959 234 N HN 0.468 nan 8.380 nan 0.000 0.544 235 E N -0.645 119.313 120.200 -0.404 0.000 2.308 235 E HA 0.349 4.699 4.350 0.000 0.000 0.275 235 E C -1.115 175.296 176.600 -0.315 0.000 0.890 235 E CA -0.738 55.477 56.400 -0.309 0.000 0.754 235 E CB 0.795 30.406 29.700 -0.150 0.000 1.207 235 E HN 0.301 nan 8.360 nan 0.000 0.426 236 W N 4.083 125.334 121.300 -0.081 0.000 2.335 236 W HA 0.306 4.966 4.660 0.000 0.000 0.306 236 W C 0.366 176.865 176.519 -0.033 0.000 1.216 236 W CA -0.607 56.701 57.345 -0.062 0.000 1.237 236 W CB 0.878 30.289 29.460 -0.080 0.000 1.243 236 W HN 0.161 nan 8.180 nan 0.000 0.493 237 K N 3.976 124.525 120.400 0.248 0.000 2.159 237 K HA 0.158 4.478 4.320 0.000 0.000 0.266 237 K C 0.094 176.768 176.600 0.124 0.000 0.975 237 K CA -0.651 55.721 56.287 0.142 0.000 0.865 237 K CB 0.824 33.387 32.500 0.106 0.000 1.087 237 K HN 0.513 nan 8.250 nan 0.000 0.446 238 N N 3.042 121.787 118.700 0.074 0.000 2.479 238 N HA -0.035 4.705 4.740 0.000 0.000 0.257 238 N C 0.058 175.586 175.510 0.029 0.000 1.232 238 N CA -0.020 53.055 53.050 0.041 0.000 0.920 238 N CB 1.023 39.522 38.487 0.021 0.000 1.105 238 N HN 0.701 nan 8.380 nan 0.000 0.444 239 c N 3.840 122.442 118.600 0.004 0.000 2.508 239 c HA 0.492 5.062 4.570 0.000 0.000 0.407 239 c C 0.114 174.182 174.090 -0.038 0.000 1.494 239 c CA -0.137 56.179 56.329 -0.022 0.000 2.531 239 c CB -0.225 42.266 42.510 -0.031 0.000 2.480 239 c HN 0.695 nan 8.230 nan 0.000 0.614 240 I N 1.877 122.424 120.570 -0.038 0.000 2.582 240 I HA 0.476 4.646 4.170 0.000 0.000 0.292 240 I C -1.767 174.335 176.117 -0.025 0.000 1.066 240 I CA -0.015 61.267 61.300 -0.030 0.000 1.053 240 I CB 1.892 39.868 38.000 -0.040 0.000 1.241 240 I HN 0.203 nan 8.210 nan 0.000 0.421 241 D N 6.893 127.287 120.400 -0.011 0.000 2.365 241 D HA 0.506 5.146 4.640 0.000 0.000 0.235 241 D C -1.253 175.046 176.300 -0.002 0.000 1.368 241 D CA -0.155 53.835 54.000 -0.016 0.000 1.001 241 D CB 1.178 41.967 40.800 -0.018 0.000 1.364 241 D HN 0.479 nan 8.370 nan 0.000 0.577 242 I N -0.358 120.211 120.570 -0.002 0.000 3.042 242 I HA 0.833 5.003 4.170 0.000 0.000 0.310 242 I C -0.400 175.713 176.117 -0.007 0.000 1.117 242 I CA -0.779 60.526 61.300 0.008 0.000 1.003 242 I CB 2.397 40.413 38.000 0.026 0.000 1.228 242 I HN 0.216 nan 8.210 nan 0.000 0.443 243 T N -1.462 113.082 114.554 -0.016 0.000 2.888 243 T HA 0.715 5.066 4.350 0.000 0.000 0.288 243 T C 0.631 175.295 174.700 -0.061 0.000 1.063 243 T CA -0.326 61.755 62.100 -0.031 0.000 1.010 243 T CB 1.203 70.051 68.868 -0.033 0.000 1.214 243 T HN 1.927 nan 8.240 nan 0.000 0.533 244 G N -0.347 108.416 108.800 -0.061 0.000 2.136 244 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 244 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 244 G C -0.040 174.801 174.900 -0.099 0.000 0.989 244 G CA -0.073 44.966 45.100 -0.101 0.000 0.682 244 G HN 1.124 nan 8.290 nan 0.000 0.522 245 V N 1.292 121.204 119.914 -0.003 0.000 2.432 245 V HA 0.432 4.553 4.120 0.000 0.000 0.271 245 V C 0.909 177.097 176.094 0.157 0.000 1.046 245 V CA -0.221 62.113 62.300 0.057 0.000 0.945 245 V CB 1.037 32.931 31.823 0.118 0.000 0.992 245 V HN 0.365 nan 8.190 nan 0.000 0.471 246 R N 5.910 126.457 120.500 0.077 0.000 2.265 246 R HA 0.712 5.053 4.340 0.000 0.000 0.328 246 R C -1.187 175.166 176.300 0.087 0.000 0.969 246 R CA -0.447 55.710 56.100 0.095 0.000 0.832 246 R CB 1.220 31.527 30.300 0.011 0.000 1.139 246 R HN 0.583 nan 8.270 nan 0.000 0.457 247 L N 4.664 125.975 121.223 0.147 0.000 2.401 247 L HA 0.568 4.908 4.340 0.000 0.000 0.266 247 L C -2.203 174.732 176.870 0.108 0.000 0.991 247 L CA -2.290 52.590 54.840 0.067 0.000 0.818 247 L CB 2.731 44.746 42.059 -0.072 0.000 1.321 247 L HN 0.394 nan 8.230 nan 0.000 0.413 248 P HA 0.192 nan 4.420 nan 0.000 0.276 248 P C -0.589 176.693 177.300 -0.030 0.000 1.252 248 P CA -0.345 62.689 63.100 -0.109 0.000 0.802 248 P CB 0.849 32.330 31.700 -0.366 0.000 1.035 249 T N -4.128 110.489 114.554 0.105 0.000 2.816 249 T HA 0.476 4.826 4.350 0.000 0.000 0.282 249 T C 1.127 175.679 174.700 -0.247 0.000 0.993 249 T CA 0.254 62.387 62.100 0.055 0.000 0.994 249 T CB 0.075 69.063 68.868 0.200 0.000 1.025 249 T HN 0.814 nan 8.240 nan 0.000 0.529 250 G N -0.538 107.862 108.800 -0.666 0.000 2.157 250 G HA2 -0.185 3.776 3.960 0.000 0.000 0.239 250 G HA3 -0.185 3.776 3.960 0.000 0.000 0.239 250 G C -0.151 174.380 174.900 -0.614 0.000 0.982 250 G CA -0.099 44.400 45.100 -1.001 0.000 0.650 250 G HN 0.707 nan 8.290 nan 0.000 0.527 251 Y N -0.416 119.370 120.300 -0.856 0.000 2.408 251 Y HA 0.694 5.244 4.550 0.000 0.000 0.324 251 Y C 0.675 175.917 175.900 -1.095 0.000 1.302 251 Y CA -1.993 55.492 58.100 -1.024 0.000 1.384 251 Y CB 0.458 38.033 38.460 -1.475 0.000 1.367 251 Y HN 0.133 nan 8.280 nan 0.000 0.525 252 Y N 0.170 120.192 120.300 -0.463 0.000 2.360 252 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 252 Y C -0.674 175.141 175.900 -0.141 0.000 1.039 252 Y CA -0.834 57.131 58.100 -0.226 0.000 1.109 252 Y CB 0.681 39.134 38.460 -0.012 0.000 1.201 252 Y HN 0.240 nan 8.280 nan 0.000 0.458 253 F N 1.566 121.636 119.950 0.201 0.000 2.443 253 F HA 0.572 5.099 4.527 0.000 0.000 0.353 253 F C 0.859 176.781 175.800 0.203 0.000 1.101 253 F CA -0.094 58.022 58.000 0.193 0.000 1.226 253 F CB 0.876 39.928 39.000 0.087 0.000 1.140 253 F HN 0.542 nan 8.300 nan 0.000 0.557 254 G N 0.326 109.223 108.800 0.162 0.000 2.684 254 G HA2 0.775 4.735 3.960 0.000 0.000 0.290 254 G HA3 0.775 4.735 3.960 0.000 0.000 0.290 254 G C -2.195 172.550 174.900 -0.258 0.000 1.425 254 G CA -0.719 44.043 45.100 -0.564 0.000 0.822 254 G HN 0.859 nan 8.290 nan 0.000 0.482 255 A N -0.279 122.326 122.820 -0.358 0.000 2.515 255 A HA 0.961 5.281 4.320 0.000 0.000 0.298 255 A C -0.196 177.334 177.584 -0.089 0.000 1.059 255 A CA 0.118 52.069 52.037 -0.144 0.000 0.698 255 A CB 1.744 20.646 19.000 -0.162 0.000 1.289 255 A HN 2.214 nan 8.150 nan 0.000 0.404 256 S N -0.115 115.629 115.700 0.073 0.000 2.607 256 S HA 0.966 5.436 4.470 0.000 0.000 0.273 256 S C -0.567 174.092 174.600 0.098 0.000 1.148 256 S CA -0.131 58.158 58.200 0.148 0.000 0.833 256 S CB 1.600 65.012 63.200 0.353 0.000 1.130 256 S HN 2.507 nan 8.310 nan 0.000 0.470 257 A N -0.102 122.771 122.820 0.088 0.000 2.587 257 A HA 0.983 5.303 4.320 0.000 0.000 0.293 257 A C -0.222 177.384 177.584 0.037 0.000 1.087 257 A CA -0.438 51.584 52.037 -0.025 0.000 0.692 257 A CB 1.261 20.130 19.000 -0.218 0.000 1.291 257 A HN 1.893 nan 8.150 nan 0.000 0.407 258 G N -0.260 108.547 108.800 0.011 0.000 2.612 258 G HA2 0.754 4.714 3.960 0.000 0.000 0.298 258 G HA3 0.754 4.714 3.960 0.000 0.000 0.298 258 G C -0.646 174.310 174.900 0.093 0.000 1.336 258 G CA 0.102 45.237 45.100 0.058 0.000 0.953 258 G HN 1.486 nan 8.290 nan 0.000 0.482 259 T N -1.461 113.155 114.554 0.104 0.000 2.893 259 T HA 0.824 5.174 4.350 0.000 0.000 0.291 259 T C 0.501 175.225 174.700 0.040 0.000 1.028 259 T CA 0.079 62.250 62.100 0.118 0.000 0.995 259 T CB 2.152 71.100 68.868 0.133 0.000 1.051 259 T HN 1.100 nan 8.240 nan 0.000 0.470 260 G N 0.577 109.386 108.800 0.015 0.000 3.387 260 G HA2 0.356 4.316 3.960 0.000 0.000 0.194 260 G HA3 0.356 4.316 3.960 0.000 0.000 0.194 260 G C 0.109 174.991 174.900 -0.030 0.000 1.417 260 G CA -0.350 44.738 45.100 -0.020 0.000 0.777 260 G HN 0.620 nan 8.290 nan 0.000 0.721 261 D N 0.304 120.671 120.400 -0.055 0.000 2.312 261 D HA 0.087 4.727 4.640 0.000 0.000 0.211 261 D C 0.785 177.031 176.300 -0.091 0.000 0.964 261 D CA 0.640 54.601 54.000 -0.064 0.000 0.877 261 D CB 0.291 41.049 40.800 -0.070 0.000 0.924 261 D HN 0.029 nan 8.370 nan 0.000 0.515 262 L N -0.273 120.875 121.223 -0.124 0.000 2.341 262 L HA 0.419 4.759 4.340 0.000 0.000 0.267 262 L C 0.249 177.104 176.870 -0.026 0.000 1.009 262 L CA -0.629 54.134 54.840 -0.128 0.000 0.819 262 L CB 2.139 44.011 42.059 -0.312 0.000 1.323 262 L HN -0.172 nan 8.230 nan 0.000 0.425 263 S N -0.708 115.002 115.700 0.017 0.000 2.685 263 S HA 0.828 5.298 4.470 0.000 0.000 0.282 263 S C -1.641 172.987 174.600 0.046 0.000 1.159 263 S CA -0.786 57.450 58.200 0.060 0.000 0.833 263 S CB 3.008 66.224 63.200 0.026 0.000 1.151 263 S HN 0.605 nan 8.310 nan 0.000 0.485 264 D N -0.224 120.152 120.400 -0.041 0.000 2.728 264 D HA 0.342 4.982 4.640 0.000 0.000 0.249 264 D C -1.682 174.360 176.300 -0.431 0.000 1.225 264 D CA -0.491 53.350 54.000 -0.264 0.000 0.748 264 D CB 1.513 42.084 40.800 -0.382 0.000 1.326 264 D HN 0.556 nan 8.370 nan 0.000 0.426 265 N N 0.702 119.091 118.700 -0.519 0.000 2.497 265 N HA 0.153 4.893 4.740 0.000 0.000 0.271 265 N C -0.710 174.486 175.510 -0.522 0.000 1.142 265 N CA 0.355 53.094 53.050 -0.518 0.000 0.965 265 N CB 0.377 38.333 38.487 -0.885 0.000 1.077 265 N HN 0.257 nan 8.380 nan 0.000 0.462 266 H N 0.551 119.595 119.070 -0.043 0.000 2.718 266 H HA 0.298 4.855 4.556 0.000 0.000 0.295 266 H C -0.893 174.451 175.328 0.026 0.000 1.051 266 H CA -0.677 55.394 56.048 0.038 0.000 1.260 266 H CB 0.797 30.597 29.762 0.062 0.000 1.403 266 H HN 0.323 nan 8.280 nan 0.000 0.488 267 D N 2.846 123.315 120.400 0.115 0.000 2.185 267 D HA 0.284 4.924 4.640 0.000 0.000 0.247 267 D C 0.036 176.373 176.300 0.061 0.000 1.027 267 D CA -0.513 53.513 54.000 0.043 0.000 0.861 267 D CB 2.101 42.836 40.800 -0.108 0.000 1.202 267 D HN 0.330 nan 8.370 nan 0.000 0.453 268 I N 2.796 123.382 120.570 0.026 0.000 2.382 268 I HA 0.175 4.345 4.170 0.000 0.000 0.286 268 I C 1.026 177.127 176.117 -0.027 0.000 1.002 268 I CA -0.429 60.866 61.300 -0.009 0.000 1.135 268 I CB 1.457 39.408 38.000 -0.081 0.000 1.288 268 I HN 0.281 nan 8.210 nan 0.000 0.448 269 I N 3.925 124.441 120.570 -0.090 0.000 2.339 269 I HA -0.056 4.114 4.170 0.000 0.000 0.245 269 I C 1.022 177.207 176.117 0.113 0.000 1.096 269 I CA 1.027 62.288 61.300 -0.064 0.000 1.408 269 I CB 0.007 37.698 38.000 -0.515 0.000 1.092 269 I HN 0.714 nan 8.210 nan 0.000 0.423 270 S N -0.484 115.281 115.700 0.109 0.000 2.570 270 S HA 0.744 5.214 4.470 0.000 0.000 0.270 270 S C -0.828 173.853 174.600 0.135 0.000 1.149 270 S CA -0.896 57.405 58.200 0.169 0.000 0.837 270 S CB 1.813 65.159 63.200 0.244 0.000 1.124 270 S HN -0.009 nan 8.310 nan 0.000 0.465 271 M N 1.686 121.327 119.600 0.067 0.000 2.204 271 M HA 0.474 4.954 4.480 0.000 0.000 0.293 271 M C -1.320 175.015 176.300 0.058 0.000 0.994 271 M CA -0.353 54.981 55.300 0.057 0.000 0.925 271 M CB 2.441 35.006 32.600 -0.058 0.000 1.577 271 M HN 0.637 nan 8.290 nan 0.000 0.439 272 K N 3.510 123.930 120.400 0.033 0.000 2.450 272 K HA 0.536 4.856 4.320 0.000 0.000 0.257 272 K C -1.536 174.811 176.600 -0.423 0.000 0.953 272 K CA -0.712 55.468 56.287 -0.180 0.000 0.844 272 K CB 2.437 34.877 32.500 -0.099 0.000 1.103 272 K HN 0.505 nan 8.250 nan 0.000 0.429 273 L N 5.156 126.085 121.223 -0.490 0.000 2.282 273 L HA 0.520 4.860 4.340 0.000 0.000 0.288 273 L C -1.442 175.120 176.870 -0.514 0.000 1.033 273 L CA -0.332 54.256 54.840 -0.420 0.000 0.807 273 L CB 0.297 42.147 42.059 -0.349 0.000 1.209 273 L HN 0.541 nan 8.230 nan 0.000 0.423 274 F N 3.065 123.001 119.950 -0.023 0.000 2.469 274 F HA 0.380 4.907 4.527 0.000 0.000 0.332 274 F C 0.590 176.454 175.800 0.106 0.000 1.103 274 F CA -0.524 57.498 58.000 0.037 0.000 0.979 274 F CB 1.502 40.486 39.000 -0.027 0.000 1.137 274 F HN 0.464 nan 8.300 nan 0.000 0.463 275 Q N 3.928 123.902 119.800 0.290 0.000 2.296 275 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 275 Q C -1.201 174.846 176.000 0.078 0.000 0.981 275 Q CA -0.380 55.541 55.803 0.197 0.000 0.905 275 Q CB 0.749 29.582 28.738 0.159 0.000 1.186 275 Q HN 0.672 nan 8.270 nan 0.000 0.399 276 L N 4.125 125.371 121.223 0.038 0.000 2.292 276 L HA 0.298 4.638 4.340 0.000 0.000 0.284 276 L C -0.179 176.612 176.870 -0.131 0.000 1.065 276 L CA -0.744 54.051 54.840 -0.075 0.000 0.806 276 L CB 1.048 43.069 42.059 -0.063 0.000 1.175 276 L HN 0.595 nan 8.230 nan 0.000 0.431 277 M N 4.751 124.217 119.600 -0.223 0.000 2.319 277 M HA 0.293 4.773 4.480 0.000 0.000 0.343 277 M C -0.611 175.606 176.300 -0.138 0.000 1.364 277 M CA -0.230 54.960 55.300 -0.183 0.000 1.292 277 M CB 0.203 32.666 32.600 -0.229 0.000 1.432 277 M HN 0.194 nan 8.290 nan 0.000 0.448 278 V N 2.160 121.996 119.914 -0.130 0.000 2.588 278 V HA 0.298 4.418 4.120 0.000 0.000 0.304 278 V C 0.314 176.251 176.094 -0.262 0.000 1.042 278 V CA -1.060 61.121 62.300 -0.198 0.000 0.877 278 V CB 2.316 33.999 31.823 -0.234 0.000 0.996 278 V HN 0.682 nan 8.190 nan 0.000 0.425 279 E N 4.257 124.303 120.200 -0.256 0.000 2.376 279 E HA 0.114 4.465 4.350 0.000 0.000 0.266 279 E C -0.931 175.406 176.600 -0.437 0.000 1.009 279 E CA -0.131 56.134 56.400 -0.225 0.000 0.902 279 E CB 0.376 29.995 29.700 -0.136 0.000 0.972 279 E HN 0.673 nan 8.360 nan 0.000 0.439 280 H N 2.475 121.522 119.070 -0.038 0.000 2.538 280 H HA 0.166 4.722 4.556 0.000 0.000 0.353 280 H C -0.027 175.312 175.328 0.018 0.000 1.109 280 H CA -0.640 55.407 56.048 -0.001 0.000 1.192 280 H CB 1.747 31.495 29.762 -0.023 0.000 1.555 280 H HN 0.595 nan 8.280 nan 0.000 0.518 281 T N -0.019 114.620 114.554 0.142 0.000 2.860 281 T HA 0.068 4.418 4.350 0.000 0.000 0.299 281 T C -1.684 173.081 174.700 0.108 0.000 1.045 281 T CA -1.522 60.634 62.100 0.093 0.000 1.071 281 T CB 1.163 70.073 68.868 0.070 0.000 0.985 281 T HN 0.214 nan 8.240 nan 0.000 0.537 282 P HA -0.137 nan 4.420 nan 0.000 0.217 282 P C 1.234 178.583 177.300 0.082 0.000 1.151 282 P CA 1.179 64.320 63.100 0.069 0.000 0.849 282 P CB 0.009 31.737 31.700 0.046 0.000 0.787 283 D N -0.441 120.005 120.400 0.077 0.000 2.084 283 D HA -0.167 4.473 4.640 0.000 0.000 0.194 283 D C 1.879 178.247 176.300 0.113 0.000 0.990 283 D CA 1.223 55.269 54.000 0.075 0.000 0.826 283 D CB -0.367 40.467 40.800 0.055 0.000 0.971 283 D HN 0.336 nan 8.370 nan 0.000 0.453 284 E N 0.799 121.096 120.200 0.161 0.000 2.077 284 E HA -0.172 4.178 4.350 0.000 0.000 0.193 284 E C 2.023 178.862 176.600 0.399 0.000 0.989 284 E CA 0.839 57.404 56.400 0.274 0.000 0.800 284 E CB -0.052 29.868 29.700 0.367 0.000 0.746 284 E HN 0.352 nan 8.360 nan 0.000 0.452 285 E N 0.632 120.995 120.200 0.273 0.000 2.204 285 E HA -0.147 4.203 4.350 0.000 0.000 0.194 285 E C 1.882 178.615 176.600 0.222 0.000 0.989 285 E CA 0.883 57.407 56.400 0.208 0.000 0.824 285 E CB -0.114 29.636 29.700 0.084 0.000 0.756 285 E HN 0.341 nan 8.360 nan 0.000 0.477 286 N N 1.761 120.567 118.700 0.176 0.000 2.331 286 N HA -0.093 4.647 4.740 0.000 0.000 0.180 286 N C 1.164 176.752 175.510 0.128 0.000 1.019 286 N CA 0.216 53.340 53.050 0.123 0.000 0.881 286 N CB -0.369 38.163 38.487 0.076 0.000 0.972 286 N HN 0.166 nan 8.380 nan 0.000 0.435 287 I N -0.366 120.284 120.570 0.133 0.000 2.993 287 I HA 0.082 4.252 4.170 0.000 0.000 0.286 287 I C -0.080 176.115 176.117 0.129 0.000 1.215 287 I CA -0.304 61.018 61.300 0.036 0.000 1.393 287 I CB 0.330 38.240 38.000 -0.150 0.000 1.371 287 I HN -0.195 nan 8.210 nan 0.000 0.602 288 D N 4.477 124.912 120.400 0.058 0.000 2.422 288 D HA 0.106 4.746 4.640 0.000 0.000 0.227 288 D C 0.156 176.532 176.300 0.126 0.000 1.190 288 D CA -0.294 53.781 54.000 0.125 0.000 0.905 288 D CB 0.224 41.067 40.800 0.072 0.000 1.034 288 D HN 0.619 nan 8.370 nan 0.000 0.507 289 W N 1.696 123.005 121.300 0.015 0.000 2.611 289 W HA -0.068 4.592 4.660 0.000 0.000 0.251 289 W C 2.433 178.960 176.519 0.014 0.000 1.265 289 W CA 1.009 58.361 57.345 0.012 0.000 1.295 289 W CB -0.437 29.029 29.460 0.010 0.000 1.129 289 W HN 0.461 nan 8.180 nan 0.000 0.630 290 T N -2.742 111.953 114.554 0.235 0.000 3.085 290 T HA -0.031 4.320 4.350 0.000 0.000 0.263 290 T C 1.446 176.183 174.700 0.062 0.000 1.127 290 T CA 0.687 62.875 62.100 0.146 0.000 1.103 290 T CB -0.042 68.950 68.868 0.207 0.000 0.921 290 T HN -0.086 nan 8.240 nan 0.000 0.510 291 K N 0.709 121.138 120.400 0.049 0.000 2.358 291 K HA 0.366 4.687 4.320 0.000 0.000 0.197 291 K C 0.413 177.005 176.600 -0.013 0.000 1.025 291 K CA -0.239 56.060 56.287 0.019 0.000 1.104 291 K CB 0.238 32.749 32.500 0.017 0.000 0.855 291 K HN 0.484 nan 8.250 nan 0.000 0.531 292 I N 3.082 123.628 120.570 -0.041 0.000 2.683 292 I HA -0.091 4.079 4.170 0.000 0.000 0.286 292 I C 0.634 176.737 176.117 -0.024 0.000 1.175 292 I CA 0.451 61.712 61.300 -0.064 0.000 1.429 292 I CB 0.334 38.278 38.000 -0.092 0.000 1.371 292 I HN -0.117 nan 8.210 nan 0.000 0.569 293 E N 8.163 128.364 120.200 0.002 0.000 2.289 293 E HA 0.253 4.603 4.350 0.000 0.000 0.278 293 E C -2.224 174.413 176.600 0.063 0.000 1.032 293 E CA -2.058 54.374 56.400 0.053 0.000 0.854 293 E CB 0.469 30.201 29.700 0.053 0.000 1.046 293 E HN 0.246 nan 8.360 nan 0.000 0.409 294 P HA -0.037 nan 4.420 nan 0.000 0.263 294 P C -0.515 176.840 177.300 0.091 0.000 1.195 294 P CA 0.478 63.653 63.100 0.126 0.000 0.762 294 P CB 0.562 32.400 31.700 0.230 0.000 0.799 295 S N 1.673 117.409 115.700 0.061 0.000 2.655 295 S HA 0.660 5.130 4.470 0.000 0.000 0.266 295 S C -1.356 173.237 174.600 -0.012 0.000 1.149 295 S CA -0.758 57.467 58.200 0.041 0.000 0.818 295 S CB 0.899 64.118 63.200 0.032 0.000 1.130 295 S HN 0.068 nan 8.310 nan 0.000 0.476 296 V N 2.036 121.906 119.914 -0.073 0.000 2.623 296 V HA 0.545 4.666 4.120 0.000 0.000 0.304 296 V C -1.151 174.664 176.094 -0.466 0.000 1.054 296 V CA -0.867 61.245 62.300 -0.312 0.000 0.882 296 V CB 1.864 33.401 31.823 -0.477 0.000 1.002 296 V HN 0.885 nan 8.190 nan 0.000 0.424 297 N N 3.180 121.639 118.700 -0.402 0.000 2.518 297 N HA 0.594 5.334 4.740 0.000 0.000 0.283 297 N C -1.093 174.131 175.510 -0.477 0.000 1.119 297 N CA -0.065 52.813 53.050 -0.287 0.000 0.983 297 N CB 1.330 39.742 38.487 -0.125 0.000 1.139 297 N HN 0.487 nan 8.380 nan 0.000 0.465 298 F N 0.966 120.933 119.950 0.029 0.000 2.467 298 F HA 0.320 4.847 4.527 0.000 0.000 0.336 298 F C 0.413 176.226 175.800 0.023 0.000 1.123 298 F CA -1.128 56.889 58.000 0.029 0.000 0.964 298 F CB 1.265 40.285 39.000 0.033 0.000 1.136 298 F HN 0.187 nan 8.300 nan 0.000 0.447 299 L N 4.463 125.799 121.223 0.187 0.000 2.490 299 L HA 0.162 4.503 4.340 0.000 0.000 0.274 299 L C 0.010 176.953 176.870 0.122 0.000 1.201 299 L CA 0.128 55.039 54.840 0.118 0.000 0.869 299 L CB 0.140 42.249 42.059 0.084 0.000 1.123 299 L HN 0.518 nan 8.230 nan 0.000 0.484 300 K N 2.989 123.440 120.400 0.084 0.000 2.258 300 K HA 0.227 4.547 4.320 0.000 0.000 0.264 300 K C 0.544 177.174 176.600 0.050 0.000 1.007 300 K CA -0.489 55.837 56.287 0.065 0.000 0.941 300 K CB 0.546 33.075 32.500 0.049 0.000 0.966 300 K HN 0.755 nan 8.250 nan 0.000 0.480 301 S N 0.000 115.722 115.700 0.037 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.217 58.200 0.029 0.000 1.107 301 S CB 0.000 63.212 63.200 0.019 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517