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 1ths_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.328 61.300 0.046 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.714 125.662 119.914 0.057 0.000 2.347 17 V HA 0.478 4.549 4.120 -0.082 0.000 0.280 17 V C 0.658 176.786 176.094 0.057 0.000 1.021 17 V CA -0.327 62.005 62.300 0.053 0.000 0.847 17 V CB 1.175 33.031 31.823 0.054 0.000 0.990 17 V HN 0.846 nan 8.190 nan 0.000 0.444 18 E N 2.246 122.471 120.200 0.043 0.000 2.553 18 E HA -0.164 4.137 4.350 -0.082 0.000 0.264 18 E C 0.523 177.148 176.600 0.041 0.000 1.068 18 E CA 0.979 57.401 56.400 0.038 0.000 0.774 18 E CB -1.003 28.722 29.700 0.042 0.000 1.349 18 E HN 0.993 nan 8.360 nan 0.000 0.404 19 G N -0.816 108.004 108.800 0.034 0.000 2.736 19 G HA2 0.718 4.628 3.960 -0.082 0.000 0.229 19 G HA3 0.718 4.628 3.960 -0.082 0.000 0.229 19 G C -0.279 174.628 174.900 0.012 0.000 1.380 19 G CA 0.223 45.340 45.100 0.027 0.000 1.040 19 G HN 0.125 nan 8.290 nan 0.000 0.568 20 S N -0.704 114.996 115.700 -0.000 0.000 2.618 20 S HA 0.469 4.889 4.470 -0.082 0.000 0.277 20 S C -1.778 172.811 174.600 -0.020 0.000 1.138 20 S CA -0.737 57.461 58.200 -0.003 0.000 0.844 20 S CB 1.925 65.126 63.200 0.003 0.000 1.127 20 S HN 0.503 nan 8.310 nan 0.000 0.474 21 D N 1.840 122.235 120.400 -0.007 0.000 2.389 21 D HA 0.483 5.074 4.640 -0.082 0.000 0.247 21 D C 0.264 176.570 176.300 0.009 0.000 1.128 21 D CA 0.011 54.006 54.000 -0.009 0.000 0.884 21 D CB 0.700 41.520 40.800 0.032 0.000 1.194 21 D HN 0.657 nan 8.370 nan 0.000 0.441 22 A N 2.487 125.307 122.820 -0.000 0.000 2.386 22 A HA 0.146 4.417 4.320 -0.082 0.000 0.248 22 A C 0.627 178.276 177.584 0.109 0.000 1.082 22 A CA -0.285 51.760 52.037 0.012 0.000 0.789 22 A CB 0.262 19.239 19.000 -0.038 0.000 1.025 22 A HN 0.539 nan 8.150 nan 0.000 0.490 23 E N 0.228 120.434 120.200 0.011 0.000 2.369 23 E HA 0.232 4.533 4.350 -0.082 0.000 0.255 23 E C -0.300 176.249 176.600 -0.085 0.000 1.172 23 E CA -0.546 55.833 56.400 -0.034 0.000 0.932 23 E CB 0.456 30.123 29.700 -0.055 0.000 1.040 23 E HN 0.472 nan 8.360 nan 0.000 0.454 24 I N 1.356 121.826 120.570 -0.166 0.000 2.496 24 I HA 0.064 4.185 4.170 -0.082 0.000 0.285 24 I C 1.290 177.367 176.117 -0.067 0.000 1.080 24 I CA 0.665 61.861 61.300 -0.174 0.000 1.404 24 I CB -0.038 37.857 38.000 -0.175 0.000 1.403 24 I HN 0.881 nan 8.210 nan 0.000 0.539 25 G N 5.402 114.186 108.800 -0.027 0.000 2.179 25 G HA2 -0.319 3.592 3.960 -0.082 0.000 0.257 25 G HA3 -0.319 3.592 3.960 -0.082 0.000 0.257 25 G C 0.948 175.704 174.900 -0.240 0.000 1.010 25 G CA 0.607 45.645 45.100 -0.104 0.000 0.736 25 G HN 0.622 nan 8.290 nan 0.000 0.513 26 M N -0.315 119.141 119.600 -0.241 0.000 2.200 26 M HA 0.138 4.568 4.480 -0.082 0.000 0.265 26 M C 1.546 177.497 176.300 -0.583 0.000 1.066 26 M CA 1.885 56.994 55.300 -0.319 0.000 1.127 26 M CB 0.252 32.725 32.600 -0.212 0.000 1.379 26 M HN 0.449 nan 8.290 nan 0.000 0.420 27 S N 0.186 115.510 115.700 -0.626 0.000 2.216 27 S HA 0.324 4.745 4.470 -0.082 0.000 0.156 27 S C -2.184 171.758 174.600 -1.096 0.000 1.665 27 S CA -1.405 56.151 58.200 -1.073 0.000 1.262 27 S CB 0.566 63.418 63.200 -0.580 0.000 1.207 27 S HN 0.087 nan 8.310 nan 0.000 0.427 28 P HA 0.065 nan 4.420 nan 0.000 0.234 28 P C 0.627 177.763 177.300 -0.273 0.000 1.167 28 P CA 0.469 63.238 63.100 -0.553 0.000 0.763 28 P CB -0.334 31.156 31.700 -0.350 0.000 0.835 29 W N -1.233 120.056 121.300 -0.020 0.000 3.211 29 W HA 0.401 5.017 4.660 -0.074 0.000 0.292 29 W C 0.557 177.100 176.519 0.039 0.000 1.268 29 W CA -0.539 56.802 57.345 -0.007 0.000 1.702 29 W CB -1.404 28.038 29.460 -0.030 0.000 1.092 29 W HN -0.179 nan 8.180 nan 0.000 0.643 30 Q N 2.291 122.083 119.800 -0.014 0.000 2.300 30 Q HA 0.304 4.595 4.340 -0.082 0.000 0.280 30 Q C -0.765 175.363 176.000 0.214 0.000 1.033 30 Q CA 0.331 56.191 55.803 0.094 0.000 0.903 30 Q CB 0.867 29.555 28.738 -0.083 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.557 125.638 119.914 0.278 0.000 2.735 31 V HA 0.430 4.501 4.120 -0.082 0.000 0.310 31 V C -0.398 175.906 176.094 0.350 0.000 1.061 31 V CA -0.900 61.569 62.300 0.281 0.000 0.913 31 V CB 1.863 33.818 31.823 0.219 0.000 1.005 31 V HN 0.950 nan 8.190 nan 0.000 0.428 32 M N 4.906 124.655 119.600 0.249 0.000 2.238 32 M HA 0.536 4.967 4.480 -0.082 0.000 0.350 32 M C -1.507 174.887 176.300 0.158 0.000 1.138 32 M CA -0.504 54.898 55.300 0.171 0.000 1.040 32 M CB 1.065 33.577 32.600 -0.147 0.000 1.639 32 M HN 0.546 nan 8.290 nan 0.000 0.451 33 L N 5.959 127.284 121.223 0.170 0.000 2.261 33 L HA 0.393 4.684 4.340 -0.082 0.000 0.289 33 L C -1.419 175.544 176.870 0.155 0.000 1.059 33 L CA -0.216 54.707 54.840 0.139 0.000 0.816 33 L CB 0.568 42.687 42.059 0.100 0.000 1.191 33 L HN 0.716 nan 8.230 nan 0.000 0.431 34 F N 4.287 124.230 119.950 -0.012 0.000 2.482 34 F HA 0.467 4.956 4.527 -0.064 0.000 0.331 34 F C 0.578 176.364 175.800 -0.023 0.000 1.115 34 F CA -0.568 57.413 58.000 -0.031 0.000 0.955 34 F CB 1.375 40.343 39.000 -0.054 0.000 1.136 34 F HN 0.399 nan 8.300 nan 0.000 0.452 35 R N 1.568 121.738 120.500 -0.549 0.000 2.611 35 R HA 0.353 4.644 4.340 -0.082 0.000 0.243 35 R C -0.450 175.653 176.300 -0.328 0.000 1.260 35 R CA -0.447 55.442 56.100 -0.352 0.000 1.095 35 R CB 0.704 30.809 30.300 -0.326 0.000 1.259 35 R HN 0.617 nan 8.270 nan 0.000 0.575 36 S N 1.286 116.943 115.700 -0.071 0.000 2.448 36 S HA 0.261 4.681 4.470 -0.082 0.000 0.279 36 S C -2.117 172.441 174.600 -0.070 0.000 1.195 36 S CA -1.509 56.656 58.200 -0.060 0.000 1.051 36 S CB 0.424 63.605 63.200 -0.031 0.000 0.948 36 S HN 0.307 nan 8.310 nan 0.000 0.493 37 P HA 0.095 nan 4.420 nan 0.000 0.267 37 P C -0.625 176.579 177.300 -0.159 0.000 1.205 37 P CA -0.265 62.783 63.100 -0.087 0.000 0.765 37 P CB 0.309 31.960 31.700 -0.080 0.000 0.828 38 Q N 2.739 122.458 119.800 -0.134 0.000 2.264 38 Q HA 0.006 4.297 4.340 -0.082 0.000 0.296 38 Q C 0.486 176.191 176.000 -0.493 0.000 1.103 38 Q CA 1.083 56.755 55.803 -0.219 0.000 0.967 38 Q CB 0.114 28.927 28.738 0.126 0.000 1.090 38 Q HN 0.673 nan 8.270 nan 0.000 0.379 39 E N 0.964 120.495 120.200 -1.115 0.000 2.396 39 E HA 0.332 4.633 4.350 -0.082 0.000 0.280 39 E C -1.583 174.525 176.600 -0.820 0.000 1.065 39 E CA -0.959 54.973 56.400 -0.780 0.000 0.831 39 E CB 0.620 30.115 29.700 -0.341 0.000 1.272 39 E HN 0.278 nan 8.360 nan 0.000 0.443 40 L N 2.887 123.923 121.223 -0.312 0.000 2.369 40 L HA 0.228 4.518 4.340 -0.082 0.000 0.279 40 L C -0.283 176.549 176.870 -0.063 0.000 1.108 40 L CA -0.063 54.734 54.840 -0.071 0.000 0.852 40 L CB 0.643 42.736 42.059 0.056 0.000 1.169 40 L HN 0.859 nan 8.230 nan 0.000 0.452 41 L N 4.585 125.784 121.223 -0.040 0.000 2.121 41 L HA 0.266 4.556 4.340 -0.082 0.000 0.200 41 L C 0.337 177.232 176.870 0.042 0.000 1.077 41 L CA 1.130 55.961 54.840 -0.015 0.000 0.766 41 L CB 0.262 42.300 42.059 -0.034 0.000 0.931 41 L HN 0.785 nan 8.230 nan 0.000 0.452 42 c N -3.274 115.373 118.600 0.078 0.000 3.253 42 c HA 0.613 5.133 4.570 -0.082 0.000 0.362 42 c C 0.265 174.459 174.090 0.172 0.000 1.487 42 c CA -0.938 55.457 56.329 0.109 0.000 1.179 42 c CB 0.631 43.169 42.510 0.047 0.000 1.660 42 c HN 0.449 nan 8.230 nan 0.000 0.438 43 G N -0.074 108.839 108.800 0.187 0.000 2.522 43 G HA2 0.859 4.770 3.960 -0.082 0.000 0.304 43 G HA3 0.859 4.770 3.960 -0.082 0.000 0.304 43 G C -0.597 174.410 174.900 0.178 0.000 1.210 43 G CA 0.484 45.721 45.100 0.229 0.000 0.960 43 G HN 1.761 nan 8.290 nan 0.000 0.497 44 A N -0.965 121.976 122.820 0.200 0.000 2.483 44 A HA 0.817 5.088 4.320 -0.082 0.000 0.294 44 A C -0.478 177.236 177.584 0.217 0.000 1.077 44 A CA 0.183 52.332 52.037 0.186 0.000 0.633 44 A CB 0.891 19.992 19.000 0.168 0.000 1.318 44 A HN 2.209 nan 8.150 nan 0.000 0.455 45 S N -0.611 115.217 115.700 0.215 0.000 2.540 45 S HA 0.664 5.085 4.470 -0.082 0.000 0.275 45 S C -1.247 173.484 174.600 0.220 0.000 1.123 45 S CA -0.535 57.811 58.200 0.243 0.000 0.907 45 S CB 1.355 64.693 63.200 0.229 0.000 1.081 45 S HN 2.026 nan 8.310 nan 0.000 0.476 46 L N 3.844 125.210 121.223 0.238 0.000 2.265 46 L HA 0.591 4.882 4.340 -0.082 0.000 0.288 46 L C 0.575 177.530 176.870 0.143 0.000 1.058 46 L CA -0.317 54.640 54.840 0.195 0.000 0.809 46 L CB 0.626 42.794 42.059 0.182 0.000 1.179 46 L HN 0.882 nan 8.230 nan 0.000 0.429 47 I N 1.160 121.821 120.570 0.152 0.000 4.181 47 I HA 0.407 4.527 4.170 -0.082 0.000 0.331 47 I C 0.313 176.494 176.117 0.106 0.000 1.312 47 I CA 0.364 61.723 61.300 0.099 0.000 1.146 47 I CB 0.124 38.187 38.000 0.105 0.000 1.074 47 I HN 0.641 nan 8.210 nan 0.000 0.402 48 S N 0.606 116.417 115.700 0.184 0.000 2.694 48 S HA 0.154 4.574 4.470 -0.082 0.000 0.273 48 S C -0.107 174.703 174.600 0.350 0.000 1.180 48 S CA 0.028 58.373 58.200 0.242 0.000 0.864 48 S CB 0.682 64.049 63.200 0.280 0.000 1.198 48 S HN 0.322 nan 8.310 nan 0.000 0.499 49 D N -0.315 120.330 120.400 0.408 0.000 2.349 49 D HA 0.082 4.672 4.640 -0.082 0.000 0.224 49 D C 0.994 177.391 176.300 0.161 0.000 1.029 49 D CA 0.134 54.339 54.000 0.341 0.000 0.879 49 D CB -0.047 40.808 40.800 0.091 0.000 0.906 49 D HN 0.394 nan 8.370 nan 0.000 0.528 50 R N -1.144 119.435 120.500 0.133 0.000 2.541 50 R HA 0.145 4.435 4.340 -0.082 0.000 0.332 50 R C -0.890 175.236 176.300 -0.289 0.000 0.951 50 R CA -0.216 55.830 56.100 -0.090 0.000 1.136 50 R CB 0.602 30.795 30.300 -0.179 0.000 1.449 50 R HN 0.047 nan 8.270 nan 0.000 0.531 51 W N 0.275 121.638 121.300 0.104 0.000 2.702 51 W HA 0.513 5.124 4.660 -0.082 0.000 0.331 51 W C -0.373 176.209 176.519 0.105 0.000 1.049 51 W CA -0.670 56.732 57.345 0.096 0.000 1.230 51 W CB 1.749 31.250 29.460 0.070 0.000 1.408 51 W HN -0.399 nan 8.180 nan 0.000 0.492 52 V N 4.186 124.316 119.914 0.360 0.000 2.680 52 V HA 0.510 4.580 4.120 -0.082 0.000 0.309 52 V C -1.100 175.163 176.094 0.282 0.000 1.052 52 V CA -1.125 61.334 62.300 0.266 0.000 0.908 52 V CB 1.936 33.876 31.823 0.194 0.000 1.001 52 V HN 0.350 nan 8.190 nan 0.000 0.431 53 L N 3.576 124.939 121.223 0.234 0.000 2.341 53 L HA 0.883 5.173 4.340 -0.082 0.000 0.278 53 L C -0.158 176.824 176.870 0.186 0.000 1.005 53 L CA 0.756 55.727 54.840 0.219 0.000 0.818 53 L CB 1.952 44.131 42.059 0.199 0.000 1.259 53 L HN 0.865 nan 8.230 nan 0.000 0.418 54 T N 2.769 117.424 114.554 0.168 0.000 2.671 54 T HA 0.819 5.120 4.350 -0.082 0.000 0.300 54 T C -1.402 173.337 174.700 0.066 0.000 1.238 54 T CA -0.039 62.127 62.100 0.110 0.000 1.020 54 T CB 1.228 70.149 68.868 0.088 0.000 1.503 54 T HN 0.821 nan 8.240 nan 0.000 0.497 55 A N 0.662 123.468 122.820 -0.024 0.000 2.309 55 A HA 0.722 4.992 4.320 -0.082 0.000 0.298 55 A C 1.449 178.905 177.584 -0.212 0.000 1.165 55 A CA 0.233 52.206 52.037 -0.106 0.000 0.821 55 A CB 0.346 19.238 19.000 -0.181 0.000 1.102 55 A HN 1.192 nan 8.150 nan 0.000 0.500 56 A N 1.382 124.031 122.820 -0.286 0.000 1.972 56 A HA -0.168 4.103 4.320 -0.082 0.000 0.219 56 A C 1.799 179.157 177.584 -0.376 0.000 1.169 56 A CA 1.784 53.551 52.037 -0.450 0.000 0.635 56 A CB -0.997 17.428 19.000 -0.958 0.000 0.810 56 A HN 1.110 nan 8.150 nan 0.000 0.446 57 H N -1.588 117.328 119.070 -0.256 0.000 2.543 57 H HA -0.087 4.420 4.556 -0.082 0.000 0.286 57 H C 1.684 177.021 175.328 0.015 0.000 1.037 57 H CA 1.393 57.442 56.048 0.002 0.000 1.250 57 H CB -0.698 29.139 29.762 0.126 0.000 1.373 57 H HN 0.429 nan 8.280 nan 0.000 0.580 58 c N 1.219 119.568 118.600 -0.419 0.000 2.448 58 c HA 0.196 4.717 4.570 -0.082 0.000 0.280 58 c C 1.565 175.610 174.090 -0.075 0.000 1.398 58 c CA -0.149 56.050 56.329 -0.216 0.000 1.774 58 c CB -0.658 41.741 42.510 -0.186 0.000 1.888 58 c HN 0.357 nan 8.230 nan 0.000 0.519 59 L N 0.260 121.443 121.223 -0.067 0.000 2.331 59 L HA 0.447 4.738 4.340 -0.082 0.000 0.268 59 L C 0.753 177.613 176.870 -0.016 0.000 1.015 59 L CA -0.180 54.641 54.840 -0.032 0.000 0.807 59 L CB 1.035 43.079 42.059 -0.024 0.000 1.293 59 L HN 0.139 nan 8.230 nan 0.000 0.451 60 T N -3.500 111.033 114.554 -0.035 0.000 2.893 60 T HA 0.259 4.560 4.350 -0.082 0.000 0.279 60 T C 0.751 175.429 174.700 -0.037 0.000 0.991 60 T CA -0.609 61.468 62.100 -0.039 0.000 0.950 60 T CB 1.380 70.224 68.868 -0.039 0.000 1.223 60 T HN 0.506 nan 8.240 nan 0.000 0.585 61 E N 0.725 120.898 120.200 -0.046 0.000 2.070 61 E HA -0.149 4.151 4.350 -0.082 0.000 0.197 61 E C 2.166 178.749 176.600 -0.027 0.000 1.004 61 E CA 1.655 58.030 56.400 -0.042 0.000 0.805 61 E CB -0.338 29.328 29.700 -0.056 0.000 0.744 61 E HN 0.573 nan 8.360 nan 0.000 0.451 62 N N 1.086 119.769 118.700 -0.028 0.000 2.205 62 N HA -0.144 4.546 4.740 -0.082 0.000 0.186 62 N C 0.688 176.188 175.510 -0.017 0.000 1.015 62 N CA 1.302 54.339 53.050 -0.021 0.000 0.862 62 N CB -0.228 38.245 38.487 -0.023 0.000 0.986 62 N HN 0.247 nan 8.380 nan 0.000 0.429 63 D N 0.603 120.991 120.400 -0.021 0.000 2.348 63 D HA 0.083 4.674 4.640 -0.082 0.000 0.216 63 D C 0.679 176.969 176.300 -0.017 0.000 0.970 63 D CA 0.459 54.444 54.000 -0.024 0.000 0.889 63 D CB 0.306 41.087 40.800 -0.033 0.000 0.912 63 D HN 0.257 nan 8.370 nan 0.000 0.524 64 L N 0.053 121.274 121.223 -0.004 0.000 2.341 64 L HA 0.488 4.779 4.340 -0.082 0.000 0.267 64 L C -0.921 175.974 176.870 0.042 0.000 1.009 64 L CA -1.072 53.779 54.840 0.017 0.000 0.819 64 L CB 2.153 44.220 42.059 0.013 0.000 1.323 64 L HN -0.220 nan 8.230 nan 0.000 0.425 65 L N 1.589 122.862 121.223 0.083 0.000 2.408 65 L HA 0.565 4.856 4.340 -0.082 0.000 0.268 65 L C -0.729 176.218 176.870 0.129 0.000 0.986 65 L CA -0.357 54.549 54.840 0.110 0.000 0.820 65 L CB 2.304 44.457 42.059 0.158 0.000 1.303 65 L HN 0.155 nan 8.230 nan 0.000 0.411 66 V N 4.682 124.650 119.914 0.090 0.000 2.370 66 V HA 0.563 4.634 4.120 -0.082 0.000 0.279 66 V C -0.213 175.917 176.094 0.059 0.000 1.029 66 V CA -0.654 61.699 62.300 0.087 0.000 0.870 66 V CB 1.453 33.323 31.823 0.077 0.000 0.984 66 V HN 0.627 nan 8.190 nan 0.000 0.451 67 R N 6.063 126.589 120.500 0.043 0.000 2.360 67 R HA 0.699 4.990 4.340 -0.082 0.000 0.318 67 R C -1.183 175.140 176.300 0.039 0.000 0.950 67 R CA -0.467 55.628 56.100 -0.008 0.000 0.837 67 R CB 1.714 31.936 30.300 -0.131 0.000 1.165 67 R HN 0.596 nan 8.270 nan 0.000 0.458 68 I N 0.696 121.302 120.570 0.059 0.000 2.474 68 I HA 0.511 4.631 4.170 -0.082 0.000 0.294 68 I C 0.915 177.087 176.117 0.092 0.000 1.005 68 I CA -0.697 60.665 61.300 0.103 0.000 1.113 68 I CB 2.084 40.161 38.000 0.129 0.000 1.289 68 I HN 0.899 nan 8.210 nan 0.000 0.436 69 G N 3.671 112.543 108.800 0.120 0.000 2.144 69 G HA2 -0.195 3.716 3.960 -0.082 0.000 0.218 69 G HA3 -0.195 3.716 3.960 -0.082 0.000 0.218 69 G C 0.110 175.053 174.900 0.073 0.000 0.988 69 G CA -0.553 44.618 45.100 0.117 0.000 0.659 69 G HN 0.588 nan 8.290 nan 0.000 0.522 70 K N -0.876 119.595 120.400 0.118 0.000 2.202 70 K HA 0.513 4.784 4.320 -0.082 0.000 0.264 70 K C 0.784 177.584 176.600 0.333 0.000 1.010 70 K CA 0.014 56.385 56.287 0.139 0.000 0.940 70 K CB 0.985 33.492 32.500 0.012 0.000 0.983 70 K HN 0.372 nan 8.250 nan 0.000 0.475 71 H N -0.367 118.800 119.070 0.161 0.000 2.348 71 H HA 0.107 4.602 4.556 -0.102 0.000 0.233 71 H C 0.077 175.584 175.328 0.298 0.000 0.889 71 H CA 0.210 56.374 56.048 0.194 0.000 1.034 71 H CB 0.676 30.455 29.762 0.027 0.000 1.393 71 H HN 0.469 nan 8.280 nan 0.000 0.422 72 S N 0.354 116.125 115.700 0.119 0.000 2.562 72 S HA 0.183 4.603 4.470 -0.082 0.000 0.275 72 S C 1.350 175.883 174.600 -0.111 0.000 1.281 72 S CA -0.484 57.733 58.200 0.028 0.000 1.045 72 S CB 1.277 64.481 63.200 0.007 0.000 0.962 72 S HN 0.537 nan 8.310 nan 0.000 0.503 73 R N 2.551 122.970 120.500 -0.135 0.000 2.062 73 R HA -0.048 4.243 4.340 -0.082 0.000 0.231 73 R C 1.728 177.833 176.300 -0.325 0.000 1.136 73 R CA 2.110 57.939 56.100 -0.451 0.000 0.948 73 R CB -0.802 29.438 30.300 -0.100 0.000 0.845 73 R HN 0.691 nan 8.270 nan 0.000 0.430 74 T N 0.044 114.509 114.554 -0.147 0.000 3.044 74 T HA 0.164 4.465 4.350 -0.082 0.000 0.255 74 T C 0.147 174.803 174.700 -0.074 0.000 1.073 74 T CA 0.171 62.224 62.100 -0.078 0.000 1.125 74 T CB 0.200 69.055 68.868 -0.022 0.000 0.908 74 T HN 0.190 nan 8.240 nan 0.000 0.480 75 R N 0.462 120.915 120.500 -0.079 0.000 2.404 75 R HA 0.413 4.704 4.340 -0.082 0.000 0.291 75 R C -0.153 176.103 176.300 -0.074 0.000 1.025 75 R CA -0.645 55.423 56.100 -0.053 0.000 0.991 75 R CB 0.689 30.963 30.300 -0.043 0.000 1.053 75 R HN 0.194 nan 8.270 nan 0.000 0.479 76 Y N 1.593 121.817 120.300 -0.128 0.000 2.837 76 Y HA -0.036 4.488 4.550 -0.043 0.000 0.498 76 Y C 1.366 177.199 175.900 -0.111 0.000 1.430 76 Y CA 0.590 58.608 58.100 -0.138 0.000 2.159 76 Y CB 0.320 38.713 38.460 -0.112 0.000 1.806 76 Y HN 0.523 nan 8.280 nan 0.000 0.672 77 R N -1.336 118.741 120.500 -0.705 0.000 3.718 77 R HA 0.268 4.559 4.340 -0.082 0.000 0.136 77 R C 0.101 176.228 176.300 -0.289 0.000 0.698 77 R CA 0.562 56.381 56.100 -0.468 0.000 1.110 77 R CB 0.081 30.299 30.300 -0.136 0.000 1.594 77 R HN 0.717 nan 8.270 nan 0.000 0.490 78 N N 0.279 118.855 118.700 -0.207 0.000 2.365 78 N HA 0.221 4.911 4.740 -0.082 0.000 0.257 78 N C 0.327 175.772 175.510 -0.109 0.000 1.287 78 N CA -0.162 52.819 53.050 -0.116 0.000 0.882 78 N CB 1.074 39.530 38.487 -0.052 0.000 1.250 78 N HN 0.129 nan 8.380 nan 0.000 0.507 79 I N 0.184 120.635 120.570 -0.197 0.000 2.962 79 I HA 0.032 4.152 4.170 -0.082 0.000 0.246 79 I C 1.250 177.300 176.117 -0.113 0.000 1.091 79 I CA 0.573 61.741 61.300 -0.220 0.000 1.469 79 I CB -1.042 36.691 38.000 -0.445 0.000 1.324 79 I HN 0.222 nan 8.210 nan 0.000 0.461 80 E N 3.147 123.245 120.200 -0.171 0.000 2.404 80 E HA 0.164 4.464 4.350 -0.082 0.000 0.261 80 E C -0.877 175.702 176.600 -0.035 0.000 1.074 80 E CA -0.206 56.134 56.400 -0.099 0.000 0.917 80 E CB 0.907 30.517 29.700 -0.150 0.000 0.965 80 E HN 0.011 nan 8.360 nan 0.000 0.433 81 K N 2.399 122.811 120.400 0.020 0.000 2.397 81 K HA 0.427 4.698 4.320 -0.082 0.000 0.253 81 K C -0.951 175.676 176.600 0.046 0.000 0.932 81 K CA -0.617 55.699 56.287 0.049 0.000 0.795 81 K CB 1.578 34.119 32.500 0.068 0.000 1.159 81 K HN 0.472 nan 8.250 nan 0.000 0.424 82 I N 2.324 122.924 120.570 0.048 0.000 2.359 82 I HA 0.407 4.528 4.170 -0.082 0.000 0.294 82 I C -0.249 175.887 176.117 0.032 0.000 0.987 82 I CA -0.492 60.828 61.300 0.033 0.000 1.225 82 I CB 1.467 39.481 38.000 0.025 0.000 1.366 82 I HN 0.469 nan 8.210 nan 0.000 0.466 83 S N 6.630 122.350 115.700 0.034 0.000 2.600 83 S HA 0.706 5.126 4.470 -0.082 0.000 0.300 83 S C -0.273 174.339 174.600 0.020 0.000 1.087 83 S CA -0.881 57.334 58.200 0.025 0.000 0.965 83 S CB 2.645 65.862 63.200 0.028 0.000 1.089 83 S HN 0.448 nan 8.310 nan 0.000 0.496 84 M N 1.890 121.493 119.600 0.004 0.000 2.537 84 M HA 0.476 4.906 4.480 -0.082 0.000 0.324 84 M C -1.179 175.111 176.300 -0.017 0.000 1.187 84 M CA -0.601 54.698 55.300 -0.002 0.000 0.993 84 M CB 0.971 33.568 32.600 -0.006 0.000 1.666 84 M HN 0.417 nan 8.290 nan 0.000 0.461 85 L N 1.389 122.600 121.223 -0.021 0.000 2.292 85 L HA 0.224 4.515 4.340 -0.082 0.000 0.284 85 L C 1.325 178.160 176.870 -0.060 0.000 1.065 85 L CA 0.085 54.901 54.840 -0.041 0.000 0.806 85 L CB 1.015 43.058 42.059 -0.028 0.000 1.175 85 L HN 0.824 nan 8.230 nan 0.000 0.431 86 E N 1.816 121.964 120.200 -0.086 0.000 2.140 86 E HA 0.046 4.347 4.350 -0.082 0.000 0.191 86 E C 0.158 176.695 176.600 -0.106 0.000 0.973 86 E CA 0.637 56.984 56.400 -0.087 0.000 0.829 86 E CB 0.665 30.305 29.700 -0.099 0.000 0.781 86 E HN 0.282 nan 8.360 nan 0.000 0.466 87 K N 0.288 120.605 120.400 -0.137 0.000 2.587 87 K HA 0.381 4.652 4.320 -0.082 0.000 0.276 87 K C -1.696 174.745 176.600 -0.265 0.000 0.956 87 K CA -0.553 55.586 56.287 -0.246 0.000 0.857 87 K CB 1.495 33.801 32.500 -0.323 0.000 1.431 87 K HN -0.002 nan 8.250 nan 0.000 0.420 88 I N 3.374 123.712 120.570 -0.387 0.000 2.433 88 I HA 0.374 4.494 4.170 -0.082 0.000 0.292 88 I C -1.055 174.811 176.117 -0.419 0.000 1.001 88 I CA -0.953 60.210 61.300 -0.228 0.000 1.119 88 I CB 1.224 39.165 38.000 -0.098 0.000 1.289 88 I HN 0.428 nan 8.210 nan 0.000 0.438 89 Y N 6.206 126.587 120.300 0.135 0.000 2.338 89 Y HA 0.515 5.015 4.550 -0.083 0.000 0.333 89 Y C -0.088 176.010 175.900 0.329 0.000 0.968 89 Y CA -0.901 57.308 58.100 0.181 0.000 1.123 89 Y CB 1.416 39.960 38.460 0.140 0.000 1.165 89 Y HN 0.211 nan 8.280 nan 0.000 0.452 90 I N 2.766 123.576 120.570 0.401 0.000 2.460 90 I HA 0.182 4.303 4.170 -0.082 0.000 0.298 90 I C 0.500 176.761 176.117 0.240 0.000 0.989 90 I CA -0.798 60.676 61.300 0.290 0.000 1.173 90 I CB 1.225 39.335 38.000 0.183 0.000 1.338 90 I HN 0.691 nan 8.210 nan 0.000 0.456 91 H N 7.560 126.475 119.070 -0.258 0.000 3.064 91 H HA 0.020 4.526 4.556 -0.083 0.000 0.329 91 H C -1.629 173.619 175.328 -0.133 0.000 1.020 91 H CA -0.487 55.171 56.048 -0.650 0.000 1.402 91 H CB 1.407 30.659 29.762 -0.850 0.000 1.379 91 H HN 0.311 nan 8.280 nan 0.000 0.594 92 P HA -0.066 nan 4.420 nan 0.000 0.221 92 P C 0.641 178.028 177.300 0.145 0.000 1.150 92 P CA 1.197 64.308 63.100 0.018 0.000 0.800 92 P CB 0.325 32.004 31.700 -0.036 0.000 0.787 93 R N -1.377 119.331 120.500 0.347 0.000 2.552 93 R HA 0.138 4.428 4.340 -0.082 0.000 0.314 93 R C 0.124 176.495 176.300 0.117 0.000 1.041 93 R CA -0.684 55.535 56.100 0.199 0.000 1.076 93 R CB -0.587 29.811 30.300 0.165 0.000 1.290 93 R HN 0.200 nan 8.270 nan 0.000 0.563 94 Y N 2.407 122.745 120.300 0.064 0.000 2.721 94 Y HA -0.043 4.458 4.550 -0.081 0.000 0.329 94 Y C 0.117 176.019 175.900 0.003 0.000 1.211 94 Y CA -0.625 57.479 58.100 0.007 0.000 1.512 94 Y CB 0.144 38.651 38.460 0.079 0.000 1.249 94 Y HN -0.100 nan 8.280 nan 0.000 0.549 95 N N 8.577 127.092 118.700 -0.308 0.000 2.918 95 N HA 0.028 4.718 4.740 -0.082 0.000 0.247 95 N C -0.251 174.886 175.510 -0.622 0.000 1.117 95 N CA -0.574 52.192 53.050 -0.474 0.000 1.005 95 N CB -0.294 38.026 38.487 -0.279 0.000 1.297 95 N HN 0.787 nan 8.380 nan 0.000 0.513 96 W N 3.788 124.583 121.300 -0.841 0.000 2.423 96 W HA 0.163 4.774 4.660 -0.082 0.000 0.447 96 W C 0.920 177.254 176.519 -0.309 0.000 0.711 96 W CA -0.502 56.483 57.345 -0.600 0.000 2.283 96 W CB -0.696 28.465 29.460 -0.498 0.000 0.914 96 W HN 0.516 nan 8.180 nan 0.000 0.641 97 E N 3.265 123.257 120.200 -0.347 0.000 2.065 97 E HA -0.326 3.975 4.350 -0.082 0.000 0.201 97 E C 0.829 177.260 176.600 -0.282 0.000 1.016 97 E CA 2.429 58.669 56.400 -0.267 0.000 0.818 97 E CB -0.256 29.299 29.700 -0.242 0.000 0.749 97 E HN 0.414 nan 8.360 nan 0.000 0.453 98 N N -0.568 117.961 118.700 -0.286 0.000 2.240 98 N HA 0.042 4.733 4.740 -0.082 0.000 0.240 98 N C 0.035 175.338 175.510 -0.344 0.000 1.277 98 N CA -0.090 52.729 53.050 -0.385 0.000 0.873 98 N CB 0.459 38.766 38.487 -0.301 0.000 1.222 98 N HN 0.145 nan 8.380 nan 0.000 0.507 99 L N 0.767 121.879 121.223 -0.184 0.000 3.865 99 L HA -0.210 4.081 4.340 -0.082 0.000 0.408 99 L C -0.450 176.510 176.870 0.149 0.000 1.209 99 L CA 0.290 55.167 54.840 0.061 0.000 0.940 99 L CB -2.327 39.729 42.059 -0.005 0.000 1.971 99 L HN 0.441 nan 8.230 nan 0.000 0.899 100 D N 0.773 121.199 120.400 0.043 0.000 2.443 100 D HA 0.281 4.871 4.640 -0.082 0.000 0.239 100 D C 1.000 177.347 176.300 0.079 0.000 1.136 100 D CA 0.482 54.513 54.000 0.051 0.000 0.879 100 D CB 0.370 41.156 40.800 -0.023 0.000 1.195 100 D HN 0.269 nan 8.370 nan 0.000 0.443 101 R N 1.290 121.798 120.500 0.013 0.000 3.423 101 R HA -0.201 4.089 4.340 -0.082 0.000 0.271 101 R C -0.788 175.510 176.300 -0.003 0.000 1.093 101 R CA 0.608 56.638 56.100 -0.117 0.000 0.730 101 R CB -1.712 28.326 30.300 -0.437 0.000 1.190 101 R HN 0.442 nan 8.270 nan 0.000 0.437 102 D N 1.306 121.753 120.400 0.079 0.000 2.498 102 D HA 0.316 4.906 4.640 -0.082 0.000 0.229 102 D C -0.138 176.123 176.300 -0.065 0.000 1.188 102 D CA 0.290 54.287 54.000 -0.005 0.000 1.028 102 D CB 0.141 41.054 40.800 0.188 0.000 1.087 102 D HN 0.385 nan 8.370 nan 0.000 0.510 103 I N 0.951 121.433 120.570 -0.146 0.000 2.918 103 I HA 0.687 4.807 4.170 -0.082 0.000 0.301 103 I C -1.931 174.200 176.117 0.024 0.000 1.312 103 I CA -0.649 60.642 61.300 -0.015 0.000 1.007 103 I CB 1.839 39.866 38.000 0.046 0.000 1.281 103 I HN 0.281 nan 8.210 nan 0.000 0.440 104 A N 6.499 129.448 122.820 0.215 0.000 2.577 104 A HA 0.714 4.985 4.320 -0.082 0.000 0.297 104 A C -2.124 175.702 177.584 0.403 0.000 1.060 104 A CA -0.476 51.770 52.037 0.350 0.000 0.697 104 A CB 1.431 20.528 19.000 0.162 0.000 1.281 104 A HN 0.605 nan 8.150 nan 0.000 0.402 105 L N 1.361 122.880 121.223 0.494 0.000 2.344 105 L HA 0.735 5.026 4.340 -0.082 0.000 0.272 105 L C -0.151 177.010 176.870 0.484 0.000 1.035 105 L CA -0.339 54.768 54.840 0.445 0.000 0.807 105 L CB 1.813 44.045 42.059 0.289 0.000 1.237 105 L HN 0.775 nan 8.230 nan 0.000 0.442 106 M N 3.054 122.932 119.600 0.465 0.000 2.204 106 M HA 0.350 4.780 4.480 -0.082 0.000 0.293 106 M C -0.845 175.519 176.300 0.107 0.000 0.994 106 M CA -0.375 55.085 55.300 0.267 0.000 0.925 106 M CB 2.125 34.822 32.600 0.163 0.000 1.577 106 M HN 0.333 nan 8.290 nan 0.000 0.439 107 K N 4.614 124.916 120.400 -0.163 0.000 2.263 107 K HA 0.571 4.841 4.320 -0.082 0.000 0.272 107 K C -1.281 175.120 176.600 -0.332 0.000 1.033 107 K CA -0.465 55.411 56.287 -0.685 0.000 0.884 107 K CB 0.820 32.820 32.500 -0.833 0.000 1.107 107 K HN 0.677 nan 8.250 nan 0.000 0.460 108 L N 4.116 125.150 121.223 -0.315 0.000 2.436 108 L HA 0.169 4.459 4.340 -0.082 0.000 0.265 108 L C 1.696 178.476 176.870 -0.150 0.000 1.168 108 L CA -0.430 54.315 54.840 -0.158 0.000 0.815 108 L CB 0.554 42.551 42.059 -0.104 0.000 1.109 108 L HN 0.561 nan 8.230 nan 0.000 0.462 109 K N 1.117 121.463 120.400 -0.090 0.000 2.057 109 K HA -0.061 4.210 4.320 -0.082 0.000 0.207 109 K C -0.005 176.558 176.600 -0.061 0.000 1.049 109 K CA 1.554 57.800 56.287 -0.068 0.000 0.931 109 K CB 0.020 32.494 32.500 -0.044 0.000 0.714 109 K HN 0.513 nan 8.250 nan 0.000 0.440 110 K N 0.027 120.395 120.400 -0.054 0.000 2.502 110 K HA 0.295 4.565 4.320 -0.082 0.000 0.257 110 K C -2.797 173.779 176.600 -0.040 0.000 0.938 110 K CA -1.977 54.284 56.287 -0.043 0.000 0.819 110 K CB 2.037 34.520 32.500 -0.028 0.000 1.333 110 K HN -0.201 nan 8.250 nan 0.000 0.434 111 P HA 0.017 nan 4.420 nan 0.000 0.268 111 P C -0.693 176.583 177.300 -0.040 0.000 1.205 111 P CA -0.418 62.659 63.100 -0.039 0.000 0.771 111 P CB 0.641 32.312 31.700 -0.050 0.000 0.858 112 V N 2.383 122.288 119.914 -0.014 0.000 2.617 112 V HA 0.585 4.655 4.120 -0.082 0.000 0.298 112 V C 0.080 176.092 176.094 -0.137 0.000 1.048 112 V CA -0.638 61.668 62.300 0.010 0.000 0.964 112 V CB 1.363 33.262 31.823 0.127 0.000 1.004 112 V HN 0.737 nan 8.190 nan 0.000 0.466 113 A N 5.256 128.019 122.820 -0.096 0.000 2.301 113 A HA 0.758 5.029 4.320 -0.082 0.000 0.312 113 A C -0.547 177.058 177.584 0.036 0.000 1.182 113 A CA -0.436 51.477 52.037 -0.207 0.000 0.826 113 A CB 0.262 19.197 19.000 -0.109 0.000 1.134 113 A HN 0.594 nan 8.150 nan 0.000 0.501 114 F N 1.414 121.406 119.950 0.069 0.000 2.435 114 F HA 0.570 5.046 4.527 -0.086 0.000 0.316 114 F C 1.355 177.201 175.800 0.076 0.000 1.220 114 F CA 0.090 58.150 58.000 0.100 0.000 1.241 114 F CB 0.491 39.584 39.000 0.155 0.000 1.234 114 F HN 0.837 nan 8.300 nan 0.000 0.569 115 S N -1.170 114.704 115.700 0.290 0.000 2.671 115 S HA 0.234 4.655 4.470 -0.082 0.000 0.270 115 S C -0.094 174.476 174.600 -0.049 0.000 1.166 115 S CA -0.709 57.549 58.200 0.096 0.000 0.868 115 S CB 0.705 63.977 63.200 0.121 0.000 1.190 115 S HN 0.321 nan 8.310 nan 0.000 0.494 116 D N 0.170 120.387 120.400 -0.304 0.000 2.221 116 D HA 0.029 4.619 4.640 -0.082 0.000 0.204 116 D C 0.901 176.842 176.300 -0.598 0.000 0.982 116 D CA 1.772 55.431 54.000 -0.567 0.000 0.857 116 D CB -0.328 39.941 40.800 -0.885 0.000 0.934 116 D HN 0.605 nan 8.370 nan 0.000 0.475 117 Y N -0.663 119.631 120.300 -0.010 0.000 2.467 117 Y HA 0.365 4.888 4.550 -0.045 0.000 0.250 117 Y C 0.638 176.531 175.900 -0.012 0.000 1.155 117 Y CA -0.243 57.836 58.100 -0.036 0.000 1.249 117 Y CB 0.644 39.089 38.460 -0.025 0.000 1.146 117 Y HN -0.187 nan 8.280 nan 0.000 0.524 118 I N 0.542 121.194 120.570 0.138 0.000 2.439 118 I HA 0.373 4.494 4.170 -0.082 0.000 0.283 118 I C -1.173 175.026 176.117 0.136 0.000 1.023 118 I CA -0.523 60.876 61.300 0.165 0.000 1.100 118 I CB 1.455 39.609 38.000 0.257 0.000 1.238 118 I HN 0.059 nan 8.210 nan 0.000 0.445 119 H N 7.094 126.084 119.070 -0.133 0.000 3.112 119 H HA 0.427 4.933 4.556 -0.084 0.000 0.347 119 H C -2.963 172.287 175.328 -0.130 0.000 1.188 119 H CA -1.031 54.821 56.048 -0.327 0.000 1.240 119 H CB 2.973 32.642 29.762 -0.155 0.000 1.920 119 H HN 0.201 nan 8.280 nan 0.000 0.535 120 P HA 0.159 nan 4.420 nan 0.000 0.276 120 P C -0.824 176.443 177.300 -0.056 0.000 1.244 120 P CA -0.428 62.538 63.100 -0.223 0.000 0.801 120 P CB 1.397 32.897 31.700 -0.333 0.000 1.006 121 V N 1.675 121.493 119.914 -0.160 0.000 2.834 121 V HA 0.331 4.401 4.120 -0.082 0.000 0.313 121 V C -0.232 175.669 176.094 -0.322 0.000 1.060 121 V CA -0.587 61.383 62.300 -0.550 0.000 0.989 121 V CB 1.442 32.587 31.823 -1.131 0.000 1.041 121 V HN 0.669 nan 8.190 nan 0.000 0.459 122 C N 4.674 123.741 119.300 -0.388 0.000 2.520 122 C HA 0.491 4.901 4.460 -0.082 0.000 0.376 122 C C 0.173 175.126 174.990 -0.061 0.000 1.268 122 C CA -0.805 58.043 59.018 -0.283 0.000 2.414 122 C CB 0.048 27.369 27.740 -0.698 0.000 2.521 122 C HN 0.719 nan 8.230 nan 0.000 0.618 123 L N 3.812 125.092 121.223 0.096 0.000 2.289 123 L HA 0.386 4.677 4.340 -0.082 0.000 0.285 123 L C -1.961 175.119 176.870 0.350 0.000 1.049 123 L CA -1.334 53.628 54.840 0.203 0.000 0.804 123 L CB 1.201 43.341 42.059 0.134 0.000 1.195 123 L HN 0.444 nan 8.230 nan 0.000 0.428 124 P HA 0.122 nan 4.420 nan 0.000 0.274 124 P C -1.450 175.961 177.300 0.185 0.000 1.231 124 P CA -0.439 62.750 63.100 0.149 0.000 0.790 124 P CB 0.695 32.423 31.700 0.046 0.000 0.951 125 D N 1.115 121.500 120.400 -0.025 0.000 2.326 125 D HA 0.182 4.772 4.640 -0.082 0.000 0.251 125 D C 1.012 177.045 176.300 -0.445 0.000 1.023 125 D CA -0.807 53.182 54.000 -0.017 0.000 0.966 125 D CB 1.580 42.367 40.800 -0.022 0.000 1.156 125 D HN 0.260 nan 8.370 nan 0.000 0.494 126 R N 0.016 120.233 120.500 -0.471 0.000 2.103 126 R HA -0.217 4.074 4.340 -0.082 0.000 0.242 126 R C 1.347 177.336 176.300 -0.518 0.000 1.142 126 R CA 1.884 57.505 56.100 -0.797 0.000 0.960 126 R CB 0.008 30.217 30.300 -0.153 0.000 0.858 126 R HN 0.378 nan 8.270 nan 0.000 0.439 127 E N -0.019 119.997 120.200 -0.306 0.000 2.106 127 E HA -0.043 4.258 4.350 -0.082 0.000 0.192 127 E C 0.400 176.830 176.600 -0.284 0.000 0.984 127 E CA 1.030 57.288 56.400 -0.236 0.000 0.806 127 E CB -0.469 29.140 29.700 -0.152 0.000 0.750 127 E HN 0.168 nan 8.360 nan 0.000 0.458 128 T N 1.686 116.025 114.554 -0.359 0.000 2.784 128 T HA 0.240 4.540 4.350 -0.082 0.000 0.291 128 T C 1.004 175.481 174.700 -0.371 0.000 0.942 128 T CA 0.392 62.242 62.100 -0.417 0.000 1.161 128 T CB 0.117 68.575 68.868 -0.684 0.000 0.885 128 T HN 0.208 nan 8.240 nan 0.000 0.534 129 L N 1.764 122.918 121.223 -0.115 0.000 2.208 129 L HA -0.137 4.154 4.340 -0.082 0.000 0.478 129 L C 0.807 177.603 176.870 -0.123 0.000 0.724 129 L CA 0.339 55.180 54.840 0.002 0.000 2.975 129 L CB -1.017 41.028 42.059 -0.024 0.000 0.837 129 L HN 0.520 nan 8.230 nan 0.000 0.703 130 L N 2.950 124.025 121.223 -0.246 0.000 2.388 130 L HA 0.109 4.400 4.340 -0.082 0.000 0.252 130 L C 0.189 176.821 176.870 -0.397 0.000 1.357 130 L CA 0.836 55.465 54.840 -0.353 0.000 1.214 130 L CB -0.242 41.606 42.059 -0.352 0.000 1.392 130 L HN 0.256 nan 8.230 nan 0.000 0.432 131 Q N 1.299 120.786 119.800 -0.520 0.000 2.347 131 Q HA 0.515 4.806 4.340 -0.082 0.000 0.271 131 Q C -0.240 175.492 176.000 -0.446 0.000 1.064 131 Q CA -0.829 54.600 55.803 -0.623 0.000 0.800 131 Q CB 2.610 30.686 28.738 -1.103 0.000 1.304 131 Q HN 0.488 nan 8.270 nan 0.000 0.438 132 A N 0.953 123.595 122.820 -0.296 0.000 2.565 132 A HA 0.372 4.643 4.320 -0.082 0.000 0.237 132 A C 1.262 178.798 177.584 -0.079 0.000 1.053 132 A CA 1.360 53.296 52.037 -0.169 0.000 0.755 132 A CB -0.633 18.284 19.000 -0.137 0.000 0.980 132 A HN 1.097 nan 8.150 nan 0.000 0.506 133 G N 0.892 109.688 108.800 -0.006 0.000 2.358 133 G HA2 -0.238 3.673 3.960 -0.082 0.000 0.224 133 G HA3 -0.238 3.673 3.960 -0.082 0.000 0.224 133 G C 0.174 175.211 174.900 0.227 0.000 1.073 133 G CA 0.337 45.497 45.100 0.100 0.000 0.635 133 G HN 0.843 nan 8.290 nan 0.000 0.509 134 Y N 2.542 122.804 120.300 -0.064 0.000 2.511 134 Y HA 0.507 5.008 4.550 -0.083 0.000 0.332 134 Y C 1.244 177.125 175.900 -0.031 0.000 1.177 134 Y CA -0.497 57.570 58.100 -0.055 0.000 1.422 134 Y CB 0.542 38.956 38.460 -0.076 0.000 1.271 134 Y HN 0.206 nan 8.280 nan 0.000 0.550 135 K N 1.938 122.380 120.400 0.071 0.000 2.130 135 K HA 0.662 4.933 4.320 -0.082 0.000 0.268 135 K C 0.339 176.924 176.600 -0.025 0.000 0.983 135 K CA -0.604 55.702 56.287 0.032 0.000 0.893 135 K CB 1.478 33.977 32.500 -0.002 0.000 1.066 135 K HN 0.834 nan 8.250 nan 0.000 0.450 136 G N 1.126 109.837 108.800 -0.148 0.000 2.788 136 G HA2 0.545 4.455 3.960 -0.082 0.000 0.293 136 G HA3 0.545 4.455 3.960 -0.082 0.000 0.293 136 G C -1.335 173.195 174.900 -0.617 0.000 1.305 136 G CA -0.678 44.015 45.100 -0.678 0.000 1.005 136 G HN 0.507 nan 8.290 nan 0.000 0.496 137 R N -0.590 119.531 120.500 -0.632 0.000 2.561 137 R HA 0.618 4.909 4.340 -0.082 0.000 0.297 137 R C -1.481 174.687 176.300 -0.219 0.000 0.969 137 R CA -0.428 55.512 56.100 -0.266 0.000 0.879 137 R CB 2.085 32.357 30.300 -0.046 0.000 1.178 137 R HN 0.346 nan 8.270 nan 0.000 0.445 138 V N 2.723 122.601 119.914 -0.059 0.000 2.628 138 V HA 0.571 4.641 4.120 -0.082 0.000 0.306 138 V C -0.164 175.944 176.094 0.024 0.000 1.045 138 V CA -0.738 61.601 62.300 0.066 0.000 0.905 138 V CB 1.869 33.821 31.823 0.214 0.000 0.997 138 V HN 0.992 nan 8.190 nan 0.000 0.436 139 T N 0.100 114.663 114.554 0.015 0.000 2.906 139 T HA 0.968 5.268 4.350 -0.082 0.000 0.295 139 T C -0.185 174.437 174.700 -0.129 0.000 1.061 139 T CA -0.335 61.706 62.100 -0.099 0.000 1.000 139 T CB 2.132 70.895 68.868 -0.175 0.000 1.103 139 T HN 1.530 nan 8.240 nan 0.000 0.486 140 G N -0.336 108.302 108.800 -0.270 0.000 2.338 140 G HA2 0.396 4.307 3.960 -0.082 0.000 0.295 140 G HA3 0.396 4.307 3.960 -0.082 0.000 0.295 140 G C -1.231 173.499 174.900 -0.285 0.000 1.461 140 G CA -0.869 44.090 45.100 -0.234 0.000 0.817 140 G HN 0.680 nan 8.290 nan 0.000 0.556 141 W N 1.277 122.596 121.300 0.031 0.000 3.194 141 W HA 0.384 4.994 4.660 -0.083 0.000 0.408 141 W C 1.054 177.592 176.519 0.032 0.000 1.072 141 W CA -0.124 57.233 57.345 0.019 0.000 1.953 141 W CB 0.810 30.281 29.460 0.019 0.000 1.091 141 W HN 0.801 nan 8.180 nan 0.000 0.699 142 G N 1.295 110.210 108.800 0.192 0.000 2.588 142 G HA2 0.008 3.919 3.960 -0.082 0.000 0.278 142 G HA3 0.008 3.919 3.960 -0.082 0.000 0.278 142 G C 0.226 175.190 174.900 0.107 0.000 1.307 142 G CA -0.506 44.680 45.100 0.143 0.000 1.016 142 G HN -0.098 nan 8.290 nan 0.000 0.503 143 N N -0.821 117.932 118.700 0.089 0.000 2.353 143 N HA 0.004 4.695 4.740 -0.082 0.000 0.248 143 N C 1.241 176.787 175.510 0.061 0.000 1.240 143 N CA -0.006 53.086 53.050 0.070 0.000 0.862 143 N CB 1.060 39.584 38.487 0.061 0.000 1.086 143 N HN 0.327 nan 8.380 nan 0.000 0.453 144 L N 0.430 121.684 121.223 0.053 0.000 2.477 144 L HA 0.165 4.456 4.340 -0.082 0.000 0.220 144 L C 0.446 177.341 176.870 0.040 0.000 1.106 144 L CA 0.740 55.607 54.840 0.044 0.000 0.851 144 L CB 0.067 42.150 42.059 0.040 0.000 0.994 144 L HN 0.232 nan 8.230 nan 0.000 0.462 145 K N -0.238 120.187 120.400 0.041 0.000 2.464 145 K HA 0.160 4.431 4.320 -0.082 0.000 0.253 145 K C 0.238 176.860 176.600 0.037 0.000 0.933 145 K CA -0.301 56.007 56.287 0.036 0.000 0.801 145 K CB 2.470 34.988 32.500 0.031 0.000 1.271 145 K HN -0.180 nan 8.250 nan 0.000 0.430 146 E N 0.842 121.063 120.200 0.035 0.000 2.085 146 E HA -0.142 4.159 4.350 -0.082 0.000 0.194 146 E C 0.113 176.732 176.600 0.032 0.000 0.994 146 E CA 1.395 57.816 56.400 0.035 0.000 0.801 146 E CB 0.432 30.150 29.700 0.031 0.000 0.743 146 E HN 0.540 nan 8.360 nan 0.000 0.453 151 Q N 1.685 121.516 119.800 0.051 0.000 2.274 151 Q HA 0.572 4.862 4.340 -0.082 0.000 0.260 151 Q C -2.577 173.464 176.000 0.069 0.000 0.974 151 Q CA -1.795 54.049 55.803 0.069 0.000 0.876 151 Q CB 2.567 31.345 28.738 0.067 0.000 1.297 151 Q HN 0.280 nan 8.270 nan 0.000 0.446 152 P HA 0.104 nan 4.420 nan 0.000 0.281 152 P C -0.051 177.304 177.300 0.092 0.000 1.281 152 P CA -0.454 62.692 63.100 0.076 0.000 0.811 152 P CB 1.334 33.080 31.700 0.077 0.000 1.154 153 S N -0.747 114.995 115.700 0.070 0.000 2.427 153 S HA 0.121 4.542 4.470 -0.082 0.000 0.224 153 S C 0.712 175.356 174.600 0.074 0.000 1.047 153 S CA 0.247 58.484 58.200 0.062 0.000 0.953 153 S CB -0.067 63.158 63.200 0.040 0.000 0.824 153 S HN 0.247 nan 8.310 nan 0.000 0.502 154 V N 1.681 121.615 119.914 0.035 0.000 3.019 154 V HA 0.529 4.600 4.120 -0.082 0.000 0.317 154 V C -0.491 175.531 176.094 -0.120 0.000 1.094 154 V CA -1.138 61.105 62.300 -0.096 0.000 1.000 154 V CB 1.796 33.511 31.823 -0.181 0.000 1.060 154 V HN 0.510 nan 8.190 nan 0.000 0.443 155 L N 4.077 125.096 121.223 -0.339 0.000 2.578 155 L HA 0.151 4.442 4.340 -0.082 0.000 0.279 155 L C 0.072 176.705 176.870 -0.395 0.000 1.227 155 L CA 0.997 55.422 54.840 -0.691 0.000 0.900 155 L CB 0.208 41.783 42.059 -0.806 0.000 1.144 155 L HN 0.613 nan 8.230 nan 0.000 0.496 156 Q N 3.939 123.522 119.800 -0.362 0.000 2.257 156 Q HA 0.584 4.874 4.340 -0.082 0.000 0.262 156 Q C -1.050 174.851 176.000 -0.165 0.000 0.997 156 Q CA -0.565 55.130 55.803 -0.181 0.000 0.873 156 Q CB 2.351 31.026 28.738 -0.103 0.000 1.312 156 Q HN 0.587 nan 8.270 nan 0.000 0.450 157 V N 1.003 120.862 119.914 -0.092 0.000 2.789 157 V HA 0.766 4.837 4.120 -0.082 0.000 0.311 157 V C -1.461 174.626 176.094 -0.012 0.000 1.073 157 V CA -0.664 61.597 62.300 -0.065 0.000 0.921 157 V CB 2.270 34.047 31.823 -0.077 0.000 1.009 157 V HN 0.529 nan 8.190 nan 0.000 0.426 158 V N 5.710 125.630 119.914 0.010 0.000 2.932 158 V HA 0.661 4.731 4.120 -0.082 0.000 0.307 158 V C -1.321 174.803 176.094 0.049 0.000 1.147 158 V CA -0.690 61.641 62.300 0.053 0.000 0.951 158 V CB 2.711 34.587 31.823 0.088 0.000 1.031 158 V HN 0.984 nan 8.190 nan 0.000 0.426 159 N N 5.797 124.543 118.700 0.078 0.000 2.424 159 N HA 0.705 5.396 4.740 -0.082 0.000 0.271 159 N C -1.176 174.387 175.510 0.090 0.000 0.985 159 N CA -0.131 52.954 53.050 0.057 0.000 0.921 159 N CB 1.739 40.270 38.487 0.072 0.000 1.149 159 N HN 0.572 nan 8.380 nan 0.000 0.492 160 L N 2.604 123.828 121.223 0.002 0.000 2.388 160 L HA 0.612 4.903 4.340 -0.082 0.000 0.264 160 L C -2.419 174.398 176.870 -0.089 0.000 0.998 160 L CA -1.988 52.782 54.840 -0.118 0.000 0.817 160 L CB 2.921 44.985 42.059 0.009 0.000 1.338 160 L HN 0.237 nan 8.230 nan 0.000 0.414 161 P HA 0.322 nan 4.420 nan 0.000 0.284 161 P C -0.638 176.631 177.300 -0.052 0.000 1.253 161 P CA -0.314 62.720 63.100 -0.109 0.000 0.800 161 P CB 0.843 32.435 31.700 -0.180 0.000 0.961 162 I N 1.831 122.393 120.570 -0.014 0.000 2.588 162 I HA 0.113 4.234 4.170 -0.082 0.000 0.283 162 I C 0.396 176.430 176.117 -0.139 0.000 1.119 162 I CA -0.308 60.925 61.300 -0.112 0.000 1.419 162 I CB 0.541 38.425 38.000 -0.193 0.000 1.394 162 I HN -0.003 nan 8.210 nan 0.000 0.562 163 V N 5.300 125.098 119.914 -0.194 0.000 2.630 163 V HA 0.187 4.258 4.120 -0.082 0.000 0.305 163 V C -0.053 175.908 176.094 -0.221 0.000 1.046 163 V CA -0.911 61.242 62.300 -0.246 0.000 0.934 163 V CB 1.663 33.224 31.823 -0.437 0.000 1.003 163 V HN 0.652 nan 8.190 nan 0.000 0.451 164 E N 2.731 122.820 120.200 -0.185 0.000 2.452 164 E HA 0.097 4.398 4.350 -0.082 0.000 0.261 164 E C 1.151 177.673 176.600 -0.129 0.000 0.987 164 E CA 0.081 56.399 56.400 -0.136 0.000 0.926 164 E CB 0.326 29.963 29.700 -0.105 0.000 0.934 164 E HN 0.377 nan 8.360 nan 0.000 0.452 165 R N 3.759 124.212 120.500 -0.079 0.000 2.112 165 R HA -0.184 4.107 4.340 -0.082 0.000 0.242 165 R C -0.812 175.480 176.300 -0.013 0.000 1.137 165 R CA 2.013 58.094 56.100 -0.031 0.000 0.944 165 R CB -1.544 28.757 30.300 0.001 0.000 0.857 165 R HN 0.536 nan 8.270 nan 0.000 0.435 166 P HA -0.139 nan 4.420 nan 0.000 0.213 166 P C 1.700 179.001 177.300 0.001 0.000 1.170 166 P CA 1.323 64.424 63.100 0.001 0.000 0.902 166 P CB -0.271 31.425 31.700 -0.007 0.000 0.789 167 V N 0.126 120.012 119.914 -0.046 0.000 2.282 167 V HA -0.323 3.747 4.120 -0.082 0.000 0.249 167 V C 2.817 178.856 176.094 -0.092 0.000 1.057 167 V CA 2.361 64.613 62.300 -0.081 0.000 1.032 167 V CB -1.863 29.864 31.823 -0.160 0.000 0.645 167 V HN 0.181 nan 8.190 nan 0.000 0.447 168 c N -0.320 118.194 118.600 -0.144 0.000 2.413 168 c HA -0.194 4.327 4.570 -0.082 0.000 0.277 168 c C 2.767 176.992 174.090 0.226 0.000 1.228 168 c CA 1.166 57.473 56.329 -0.037 0.000 1.731 168 c CB -1.065 41.398 42.510 -0.078 0.000 2.042 168 c HN 0.535 nan 8.230 nan 0.000 0.468 169 K N 0.578 121.076 120.400 0.162 0.000 2.063 169 K HA -0.169 4.101 4.320 -0.082 0.000 0.208 169 K C 1.397 178.089 176.600 0.153 0.000 1.048 169 K CA 1.756 58.144 56.287 0.167 0.000 0.928 169 K CB -0.250 32.313 32.500 0.106 0.000 0.713 169 K HN 0.432 nan 8.250 nan 0.000 0.442 170 D N -0.500 119.977 120.400 0.128 0.000 2.348 170 D HA -0.069 4.521 4.640 -0.082 0.000 0.216 170 D C 1.610 178.005 176.300 0.158 0.000 0.970 170 D CA 0.817 54.888 54.000 0.119 0.000 0.889 170 D CB 0.136 40.989 40.800 0.088 0.000 0.912 170 D HN 0.191 nan 8.370 nan 0.000 0.524 171 S N -1.845 113.993 115.700 0.230 0.000 2.548 171 S HA 0.084 4.505 4.470 -0.082 0.000 0.215 171 S C 0.897 175.636 174.600 0.232 0.000 0.976 171 S CA -0.100 58.263 58.200 0.270 0.000 0.908 171 S CB 0.588 64.059 63.200 0.453 0.000 0.781 171 S HN 0.062 nan 8.310 nan 0.000 0.519 172 T N 0.002 114.682 114.554 0.211 0.000 2.841 172 T HA 0.516 4.817 4.350 -0.082 0.000 0.296 172 T C -0.274 174.485 174.700 0.099 0.000 1.166 172 T CA -0.800 61.398 62.100 0.164 0.000 1.007 172 T CB 1.651 70.648 68.868 0.215 0.000 1.253 172 T HN 0.132 nan 8.240 nan 0.000 0.511 173 R N 0.795 121.326 120.500 0.053 0.000 2.334 173 R HA 0.403 4.694 4.340 -0.082 0.000 0.216 173 R C 0.295 176.583 176.300 -0.020 0.000 0.905 173 R CA -0.035 56.075 56.100 0.016 0.000 1.064 173 R CB 0.040 30.340 30.300 0.001 0.000 1.046 173 R HN 0.499 nan 8.270 nan 0.000 0.508 174 I N 1.473 122.021 120.570 -0.037 0.000 2.575 174 I HA 0.063 4.184 4.170 -0.082 0.000 0.285 174 I C 0.709 176.793 176.117 -0.055 0.000 1.085 174 I CA -0.410 60.818 61.300 -0.120 0.000 1.403 174 I CB 0.733 38.548 38.000 -0.309 0.000 1.409 174 I HN -0.035 nan 8.210 nan 0.000 0.557 175 R N 6.471 126.925 120.500 -0.078 0.000 2.288 175 R HA 0.232 4.523 4.340 -0.082 0.000 0.330 175 R C -0.584 175.722 176.300 0.009 0.000 1.069 175 R CA -0.586 55.498 56.100 -0.026 0.000 0.941 175 R CB 0.245 30.519 30.300 -0.044 0.000 0.998 175 R HN 0.433 nan 8.270 nan 0.000 0.452 176 I N 4.165 124.786 120.570 0.084 0.000 2.575 176 I HA 0.081 4.202 4.170 -0.082 0.000 0.285 176 I C 1.104 177.297 176.117 0.126 0.000 1.085 176 I CA 0.162 61.564 61.300 0.170 0.000 1.403 176 I CB 0.983 39.142 38.000 0.264 0.000 1.409 176 I HN 0.725 nan 8.210 nan 0.000 0.557 177 T N 0.237 114.877 114.554 0.143 0.000 2.927 177 T HA 0.365 4.665 4.350 -0.082 0.000 0.286 177 T C 0.577 175.344 174.700 0.111 0.000 1.040 177 T CA -0.686 61.469 62.100 0.092 0.000 1.010 177 T CB 1.905 70.804 68.868 0.051 0.000 1.177 177 T HN 0.446 nan 8.240 nan 0.000 0.546 178 D N 0.449 120.887 120.400 0.063 0.000 2.310 178 D HA -0.034 4.557 4.640 -0.082 0.000 0.212 178 D C 1.175 177.501 176.300 0.042 0.000 0.965 178 D CA 0.650 54.676 54.000 0.044 0.000 0.879 178 D CB -0.105 40.690 40.800 -0.009 0.000 0.921 178 D HN 0.469 nan 8.370 nan 0.000 0.510 179 N N 0.101 118.838 118.700 0.061 0.000 2.449 179 N HA 0.025 4.716 4.740 -0.082 0.000 0.191 179 N C 0.359 176.000 175.510 0.219 0.000 1.161 179 N CA 0.328 53.432 53.050 0.089 0.000 0.863 179 N CB 0.338 38.841 38.487 0.027 0.000 0.980 179 N HN 0.334 nan 8.380 nan 0.000 0.458 180 M N 0.049 119.806 119.600 0.262 0.000 2.644 180 M HA 0.521 4.952 4.480 -0.082 0.000 0.304 180 M C -1.113 175.392 176.300 0.341 0.000 1.215 180 M CA -1.127 54.337 55.300 0.273 0.000 0.871 180 M CB 2.475 35.278 32.600 0.340 0.000 1.740 180 M HN -0.066 nan 8.290 nan 0.000 0.464 181 F N 0.042 120.059 119.950 0.112 0.000 2.641 181 F HA 0.803 5.280 4.527 -0.083 0.000 0.308 181 F C -1.170 174.483 175.800 -0.245 0.000 1.105 181 F CA -1.542 56.409 58.000 -0.081 0.000 0.964 181 F CB 0.701 39.590 39.000 -0.186 0.000 1.294 181 F HN 0.884 nan 8.300 nan 0.000 0.442 182 c N 2.575 121.054 118.600 -0.202 0.000 2.529 182 c HA 1.027 5.547 4.570 -0.082 0.000 0.329 182 c C -0.458 173.476 174.090 -0.260 0.000 1.194 182 c CA 0.100 56.068 56.329 -0.600 0.000 1.779 182 c CB 0.588 42.267 42.510 -1.384 0.000 2.322 182 c HN 1.623 nan 8.230 nan 0.000 0.500 183 A N 2.374 125.107 122.820 -0.146 0.000 2.455 183 A HA 0.708 4.979 4.320 -0.082 0.000 0.300 183 A C -1.468 176.182 177.584 0.109 0.000 1.040 183 A CA -0.411 51.601 52.037 -0.041 0.000 0.697 183 A CB 0.619 19.546 19.000 -0.121 0.000 1.265 183 A HN 0.888 nan 8.150 nan 0.000 0.407 184 Y N 1.094 121.510 120.300 0.194 0.000 2.336 184 Y HA 0.277 4.777 4.550 -0.083 0.000 0.331 184 Y C 1.479 177.501 175.900 0.202 0.000 1.211 184 Y CA 0.318 58.510 58.100 0.153 0.000 1.346 184 Y CB 1.170 39.684 38.460 0.090 0.000 1.271 184 Y HN 0.793 nan 8.280 nan 0.000 0.538 185 K N 0.927 121.540 120.400 0.354 0.000 2.400 185 K HA 0.024 4.294 4.320 -0.082 0.000 0.194 185 K C -0.072 176.635 176.600 0.179 0.000 1.033 185 K CA 0.099 56.551 56.287 0.274 0.000 1.021 185 K CB 0.119 32.747 32.500 0.213 0.000 0.808 185 K HN 0.539 nan 8.250 nan 0.000 0.505 186 K N 0.997 121.259 120.400 -0.229 0.000 7.194 186 K HA -0.284 3.986 4.320 -0.082 0.000 0.590 186 K C -0.542 175.747 176.600 -0.520 0.000 2.578 186 K CA 1.105 57.096 56.287 -0.493 0.000 2.000 186 K CB 0.112 32.091 32.500 -0.867 0.000 1.952 186 K HN 0.377 nan 8.250 nan 0.000 0.278 187 R N 1.317 121.625 120.500 -0.320 0.000 3.015 187 R HA 0.831 5.121 4.340 -0.082 0.000 0.258 187 R C -0.271 176.149 176.300 0.201 0.000 1.172 187 R CA -0.822 55.312 56.100 0.055 0.000 1.003 187 R CB 1.181 31.508 30.300 0.045 0.000 1.326 187 R HN 0.953 nan 8.270 nan 0.000 0.449 188 G N 0.032 108.957 108.800 0.209 0.000 2.335 188 G HA2 0.303 4.214 3.960 -0.082 0.000 0.592 188 G HA3 0.303 4.214 3.960 -0.082 0.000 0.592 188 G C -2.046 172.958 174.900 0.175 0.000 1.442 188 G CA -0.136 45.068 45.100 0.173 0.000 0.976 188 G HN 0.749 nan 8.290 nan 0.000 0.652 189 D N -0.996 119.485 120.400 0.134 0.000 2.692 189 D HA 0.769 5.359 4.640 -0.082 0.000 0.290 189 D C 0.318 176.690 176.300 0.119 0.000 1.281 189 D CA 0.642 54.720 54.000 0.131 0.000 0.804 189 D CB 1.593 42.449 40.800 0.092 0.000 1.331 189 D HN 1.219 nan 8.370 nan 0.000 0.432 190 A N -0.093 122.800 122.820 0.122 0.000 2.287 190 A HA 0.699 4.970 4.320 -0.082 0.000 0.273 190 A C -0.081 177.547 177.584 0.074 0.000 1.091 190 A CA -0.196 51.902 52.037 0.102 0.000 0.817 190 A CB 0.654 19.709 19.000 0.090 0.000 1.069 190 A HN 0.625 nan 8.150 nan 0.000 0.492 191 c N -0.656 117.988 118.600 0.075 0.000 3.336 191 c HA 0.592 5.113 4.570 -0.082 0.000 0.339 191 c C -0.758 173.381 174.090 0.082 0.000 1.468 191 c CA -0.563 55.809 56.329 0.071 0.000 1.287 191 c CB 0.867 43.416 42.510 0.064 0.000 1.682 191 c HN 0.992 nan 8.230 nan 0.000 0.451 192 E N 0.741 120.988 120.200 0.078 0.000 2.694 192 E HA 0.383 4.683 4.350 -0.082 0.000 0.250 192 E C 0.992 177.650 176.600 0.097 0.000 0.963 192 E CA 2.117 58.568 56.400 0.086 0.000 0.949 192 E CB -0.074 29.669 29.700 0.070 0.000 0.911 192 E HN 1.312 nan 8.360 nan 0.000 0.500 193 G N 3.560 112.427 108.800 0.112 0.000 2.254 193 G HA2 -0.296 3.615 3.960 -0.082 0.000 0.225 193 G HA3 -0.296 3.615 3.960 -0.082 0.000 0.225 193 G C 0.920 175.912 174.900 0.153 0.000 1.003 193 G CA 0.181 45.357 45.100 0.126 0.000 0.622 193 G HN 0.554 nan 8.290 nan 0.000 0.507 194 D N 0.889 121.371 120.400 0.136 0.000 2.183 194 D HA 0.100 4.691 4.640 -0.082 0.000 0.203 194 D C 1.653 178.033 176.300 0.133 0.000 0.969 194 D CA 1.148 55.227 54.000 0.132 0.000 0.842 194 D CB -0.221 40.642 40.800 0.105 0.000 0.957 194 D HN 0.424 nan 8.370 nan 0.000 0.484 195 S N -0.858 114.923 115.700 0.135 0.000 2.711 195 S HA 0.106 4.527 4.470 -0.082 0.000 0.320 195 S C 1.467 176.123 174.600 0.092 0.000 1.240 195 S CA 1.180 59.468 58.200 0.146 0.000 1.034 195 S CB 0.133 63.474 63.200 0.235 0.000 0.741 195 S HN 0.532 nan 8.310 nan 0.000 0.496 196 G N 2.956 111.802 108.800 0.077 0.000 2.179 196 G HA2 -0.198 3.713 3.960 -0.082 0.000 0.260 196 G HA3 -0.198 3.713 3.960 -0.082 0.000 0.260 196 G C 0.565 175.542 174.900 0.127 0.000 0.977 196 G CA 0.378 45.514 45.100 0.061 0.000 0.641 196 G HN 1.256 nan 8.290 nan 0.000 0.533 197 G N 0.173 109.065 108.800 0.153 0.000 2.563 197 G HA2 0.634 4.544 3.960 -0.082 0.000 0.283 197 G HA3 0.634 4.544 3.960 -0.082 0.000 0.283 197 G C -2.225 172.807 174.900 0.221 0.000 1.309 197 G CA -0.518 44.690 45.100 0.181 0.000 1.022 197 G HN 0.266 nan 8.290 nan 0.000 0.501 198 P HA 0.255 nan 4.420 nan 0.000 0.282 198 P C -1.203 176.286 177.300 0.315 0.000 1.249 198 P CA -0.414 62.842 63.100 0.259 0.000 0.806 198 P CB 1.099 32.934 31.700 0.223 0.000 0.984 199 F N 4.696 124.757 119.950 0.185 0.000 2.332 199 F HA 0.403 4.881 4.527 -0.082 0.000 0.368 199 F C -0.616 175.265 175.800 0.136 0.000 1.110 199 F CA -0.994 57.081 58.000 0.124 0.000 1.087 199 F CB 0.457 39.438 39.000 -0.031 0.000 1.235 199 F HN 0.127 nan 8.300 nan 0.000 0.470 200 V N 4.564 124.451 119.914 -0.045 0.000 2.732 200 V HA 0.698 4.769 4.120 -0.082 0.000 0.310 200 V C -0.537 175.597 176.094 0.067 0.000 1.053 200 V CA -0.898 61.459 62.300 0.096 0.000 0.957 200 V CB 1.930 33.857 31.823 0.173 0.000 1.018 200 V HN 0.823 nan 8.190 nan 0.000 0.452 201 M N 2.925 122.642 119.600 0.194 0.000 2.530 201 M HA 0.538 4.969 4.480 -0.082 0.000 0.307 201 M C -0.751 175.516 176.300 -0.055 0.000 1.161 201 M CA -0.594 54.752 55.300 0.076 0.000 0.903 201 M CB 2.611 35.234 32.600 0.039 0.000 1.711 201 M HN 0.811 nan 8.290 nan 0.000 0.451 202 K N 1.345 121.443 120.400 -0.503 0.000 2.263 202 K HA 0.364 4.635 4.320 -0.082 0.000 0.272 202 K C 0.176 176.534 176.600 -0.404 0.000 1.033 202 K CA -0.231 55.513 56.287 -0.906 0.000 0.884 202 K CB 1.465 32.973 32.500 -1.652 0.000 1.107 202 K HN 0.757 nan 8.250 nan 0.000 0.460 203 S N 3.898 119.487 115.700 -0.184 0.000 2.163 203 S HA -0.160 4.261 4.470 -0.082 0.000 0.151 203 S C 0.951 175.469 174.600 -0.136 0.000 1.382 203 S CA 1.227 59.368 58.200 -0.099 0.000 2.383 203 S CB -0.541 62.678 63.200 0.031 0.000 0.325 203 S HN 1.037 nan 8.310 nan 0.000 0.349 204 N N 1.127 119.827 118.700 0.000 0.000 2.178 204 N HA -0.444 4.246 4.740 -0.082 0.000 0.229 204 N C 0.308 175.817 175.510 -0.000 0.000 1.390 204 N CA 1.576 54.637 53.050 0.018 0.000 0.820 204 N CB -2.117 36.406 38.487 0.060 0.000 1.303 204 N HN 1.020 nan 8.380 nan 0.000 0.628 205 N N -1.111 117.564 118.700 -0.041 0.000 2.725 205 N HA -0.273 4.418 4.740 -0.082 0.000 0.249 205 N C -0.981 174.460 175.510 -0.115 0.000 1.103 205 N CA 0.851 53.842 53.050 -0.098 0.000 0.707 205 N CB -0.860 37.585 38.487 -0.069 0.000 1.043 205 N HN 0.525 nan 8.380 nan 0.000 0.553 206 R N -0.224 120.217 120.500 -0.099 0.000 2.474 206 R HA 0.330 4.620 4.340 -0.082 0.000 0.295 206 R C -0.726 175.431 176.300 -0.239 0.000 0.980 206 R CA -0.507 55.517 56.100 -0.126 0.000 0.934 206 R CB 0.583 30.787 30.300 -0.160 0.000 1.101 206 R HN 0.190 nan 8.270 nan 0.000 0.469 207 W N 2.350 123.513 121.300 -0.229 0.000 2.338 207 W HA 0.269 4.884 4.660 -0.076 0.000 0.307 207 W C -0.521 175.668 176.519 -0.551 0.000 1.167 207 W CA -0.027 57.158 57.345 -0.266 0.000 1.208 207 W CB 0.565 29.892 29.460 -0.222 0.000 1.228 207 W HN 0.400 nan 8.180 nan 0.000 0.499 208 Y N 1.381 121.693 120.300 0.021 0.000 2.409 208 Y HA 0.229 4.730 4.550 -0.081 0.000 0.343 208 Y C 0.065 175.958 175.900 -0.012 0.000 0.973 208 Y CA -1.387 56.692 58.100 -0.036 0.000 1.064 208 Y CB 1.943 40.387 38.460 -0.027 0.000 1.207 208 Y HN 0.315 nan 8.280 nan 0.000 0.452 209 Q N 3.599 123.471 119.800 0.120 0.000 2.377 209 Q HA 0.248 4.538 4.340 -0.082 0.000 0.249 209 Q C -0.057 176.085 176.000 0.237 0.000 1.005 209 Q CA -0.367 55.511 55.803 0.126 0.000 0.912 209 Q CB 0.600 29.373 28.738 0.059 0.000 1.223 209 Q HN 0.753 nan 8.270 nan 0.000 0.459 210 M N 1.780 121.569 119.600 0.315 0.000 2.466 210 M HA 0.290 4.720 4.480 -0.082 0.000 0.265 210 M C 0.777 177.326 176.300 0.416 0.000 1.122 210 M CA 0.524 56.009 55.300 0.308 0.000 1.157 210 M CB 0.021 32.766 32.600 0.242 0.000 1.352 210 M HN 0.548 nan 8.290 nan 0.000 0.464 211 G N 0.514 109.604 108.800 0.483 0.000 2.605 211 G HA2 0.744 4.655 3.960 -0.082 0.000 0.296 211 G HA3 0.744 4.655 3.960 -0.082 0.000 0.296 211 G C -1.315 173.771 174.900 0.310 0.000 1.304 211 G CA -0.572 44.715 45.100 0.311 0.000 0.941 211 G HN 0.140 nan 8.290 nan 0.000 0.475 212 I N 0.801 121.509 120.570 0.231 0.000 2.436 212 I HA 0.218 4.338 4.170 -0.082 0.000 0.289 212 I C -0.028 176.192 176.117 0.172 0.000 1.010 212 I CA -1.000 60.429 61.300 0.215 0.000 1.098 212 I CB 2.290 40.383 38.000 0.154 0.000 1.266 212 I HN 0.090 nan 8.210 nan 0.000 0.434 213 V N 5.449 125.462 119.914 0.164 0.000 2.475 213 V HA -0.065 4.006 4.120 -0.082 0.000 0.292 213 V C 0.942 177.013 176.094 -0.038 0.000 1.003 213 V CA 0.793 63.039 62.300 -0.089 0.000 1.120 213 V CB 0.609 32.454 31.823 0.036 0.000 0.937 213 V HN 0.967 nan 8.190 nan 0.000 0.476 214 S N 5.336 120.920 115.700 -0.194 0.000 2.877 214 S HA 0.332 4.752 4.470 -0.082 0.000 0.230 214 S C -0.016 174.683 174.600 0.164 0.000 0.999 214 S CA 0.053 58.300 58.200 0.078 0.000 0.866 214 S CB 0.492 63.756 63.200 0.107 0.000 0.819 214 S HN 0.887 nan 8.310 nan 0.000 0.607 215 W N -0.362 120.876 121.300 -0.102 0.000 3.153 215 W HA 0.599 5.209 4.660 -0.083 0.000 0.316 215 W C -0.721 175.797 176.519 -0.001 0.000 1.255 215 W CA -0.652 56.635 57.345 -0.098 0.000 1.192 215 W CB 0.274 29.639 29.460 -0.157 0.000 1.400 215 W HN 0.442 nan 8.180 nan 0.000 0.568 216 G N 0.529 109.452 108.800 0.205 0.000 2.608 216 G HA2 0.570 4.480 3.960 -0.082 0.000 0.291 216 G HA3 0.570 4.480 3.960 -0.082 0.000 0.291 216 G C -1.790 173.257 174.900 0.246 0.000 1.425 216 G CA -0.879 44.293 45.100 0.120 0.000 0.787 216 G HN 0.536 nan 8.290 nan 0.000 0.484 220 c N 1.070 119.694 118.600 0.040 0.000 2.887 220 c HA 0.771 5.292 4.570 -0.082 0.000 0.240 220 c C 0.020 174.130 174.090 0.033 0.000 1.872 220 c CA -0.690 55.663 56.329 0.041 0.000 1.626 220 c CB -1.523 41.015 42.510 0.047 0.000 3.115 220 c HN 0.563 nan 8.230 nan 0.000 0.488 221 R N 0.456 120.947 120.500 -0.015 0.000 4.287 221 R HA 0.086 4.377 4.340 -0.082 0.000 0.240 221 R C -2.145 174.114 176.300 -0.068 0.000 1.008 221 R CA -0.385 55.699 56.100 -0.027 0.000 1.248 221 R CB 0.399 30.687 30.300 -0.019 0.000 1.227 221 R HN 0.239 nan 8.270 nan 0.000 0.590 222 D N 0.260 120.634 120.400 -0.044 0.000 2.443 222 D HA 0.326 4.917 4.640 -0.082 0.000 0.239 222 D C 1.387 177.634 176.300 -0.088 0.000 1.136 222 D CA 2.009 55.977 54.000 -0.054 0.000 0.879 222 D CB 0.476 41.268 40.800 -0.013 0.000 1.195 222 D HN 0.733 nan 8.370 nan 0.000 0.443 223 G N 1.020 109.742 108.800 -0.129 0.000 2.155 223 G HA2 -0.312 3.599 3.960 -0.082 0.000 0.257 223 G HA3 -0.312 3.599 3.960 -0.082 0.000 0.257 223 G C 0.221 174.955 174.900 -0.276 0.000 0.983 223 G CA 0.335 45.368 45.100 -0.111 0.000 0.676 223 G HN 0.463 nan 8.290 nan 0.000 0.528 224 K N -1.119 118.984 120.400 -0.496 0.000 2.340 224 K HA 0.728 4.999 4.320 -0.082 0.000 0.244 224 K C -0.943 175.106 176.600 -0.919 0.000 0.973 224 K CA -0.830 55.178 56.287 -0.466 0.000 0.828 224 K CB 1.704 34.134 32.500 -0.117 0.000 1.226 224 K HN 0.147 nan 8.250 nan 0.000 0.437 225 Y N -1.409 118.931 120.300 0.066 0.000 2.609 225 Y HA 0.453 4.953 4.550 -0.083 0.000 0.342 225 Y C 0.483 176.326 175.900 -0.095 0.000 1.058 225 Y CA -1.227 56.837 58.100 -0.059 0.000 1.055 225 Y CB 1.692 40.009 38.460 -0.238 0.000 1.292 225 Y HN 0.669 nan 8.280 nan 0.000 0.476 226 G N 0.677 109.471 108.800 -0.009 0.000 2.377 226 G HA2 0.549 4.460 3.960 -0.082 0.000 0.299 226 G HA3 0.549 4.460 3.960 -0.082 0.000 0.299 226 G C -1.637 172.998 174.900 -0.442 0.000 1.150 226 G CA -0.255 44.768 45.100 -0.129 0.000 0.847 226 G HN 0.313 nan 8.290 nan 0.000 0.501 227 F N 0.410 119.921 119.950 -0.732 0.000 2.480 227 F HA 0.605 5.082 4.527 -0.083 0.000 0.329 227 F C -0.512 174.724 175.800 -0.941 0.000 1.091 227 F CA -0.487 57.023 58.000 -0.817 0.000 0.972 227 F CB 2.228 40.332 39.000 -1.493 0.000 1.150 227 F HN 0.328 nan 8.300 nan 0.000 0.467 228 Y N -0.356 119.624 120.300 -0.533 0.000 2.512 228 Y HA 0.414 4.914 4.550 -0.084 0.000 0.348 228 Y C 0.008 175.629 175.900 -0.465 0.000 0.990 228 Y CA -1.490 56.258 58.100 -0.588 0.000 1.033 228 Y CB 1.751 39.511 38.460 -1.167 0.000 1.259 228 Y HN 0.387 nan 8.280 nan 0.000 0.461 229 T N 2.426 116.937 114.554 -0.072 0.000 2.834 229 T HA -0.017 4.283 4.350 -0.082 0.000 0.298 229 T C -0.215 174.545 174.700 0.100 0.000 0.966 229 T CA -0.110 62.021 62.100 0.052 0.000 1.141 229 T CB -0.231 68.697 68.868 0.100 0.000 0.905 229 T HN 0.448 nan 8.240 nan 0.000 0.535 230 H N 4.645 123.786 119.070 0.119 0.000 3.205 230 H HA 0.142 4.649 4.556 -0.082 0.000 0.262 230 H C 1.032 176.500 175.328 0.233 0.000 1.333 230 H CA -0.488 55.741 56.048 0.301 0.000 1.499 230 H CB -0.073 29.862 29.762 0.287 0.000 1.609 230 H HN 0.395 nan 8.280 nan 0.000 0.498 231 V N 5.915 126.071 119.914 0.405 0.000 2.332 231 V HA -0.293 3.778 4.120 -0.082 0.000 0.248 231 V C 2.211 178.512 176.094 0.346 0.000 1.055 231 V CA 1.897 64.393 62.300 0.327 0.000 1.038 231 V CB -0.888 31.106 31.823 0.284 0.000 0.651 231 V HN 0.593 nan 8.190 nan 0.000 0.450 232 F N 1.355 121.513 119.950 0.345 0.000 2.134 232 F HA -0.157 4.321 4.527 -0.083 0.000 0.299 232 F C 2.559 178.475 175.800 0.194 0.000 1.097 232 F CA 1.648 59.798 58.000 0.249 0.000 1.264 232 F CB -0.321 38.810 39.000 0.219 0.000 1.001 232 F HN -0.022 nan 8.300 nan 0.000 0.479 233 R N 0.070 120.589 120.500 0.031 0.000 2.193 233 R HA -0.065 4.225 4.340 -0.082 0.000 0.229 233 R C 1.501 177.727 176.300 -0.123 0.000 1.110 233 R CA 1.140 57.123 56.100 -0.194 0.000 0.988 233 R CB -0.435 29.736 30.300 -0.215 0.000 0.871 233 R HN 0.368 nan 8.270 nan 0.000 0.458 234 L N 0.198 121.422 121.223 0.000 0.000 2.818 234 L HA 0.135 4.425 4.340 -0.082 0.000 0.243 234 L C 1.978 178.926 176.870 0.131 0.000 1.185 234 L CA -0.079 54.815 54.840 0.091 0.000 0.988 234 L CB 0.107 42.235 42.059 0.115 0.000 1.292 234 L HN -0.031 nan 8.230 nan 0.000 0.519 235 K N 0.597 120.964 120.400 -0.054 0.000 2.097 235 K HA -0.177 4.094 4.320 -0.082 0.000 0.206 235 K C 1.706 178.291 176.600 -0.024 0.000 1.049 235 K CA 1.166 57.422 56.287 -0.051 0.000 0.933 235 K CB 0.314 32.717 32.500 -0.162 0.000 0.717 235 K HN 0.095 nan 8.250 nan 0.000 0.442 236 K N -0.075 120.306 120.400 -0.032 0.000 2.057 236 K HA -0.156 4.114 4.320 -0.082 0.000 0.206 236 K C 1.442 178.074 176.600 0.053 0.000 1.050 236 K CA 1.051 57.335 56.287 -0.005 0.000 0.935 236 K CB -0.849 31.645 32.500 -0.010 0.000 0.715 236 K HN 0.306 nan 8.250 nan 0.000 0.439 237 W N 1.652 122.938 121.300 -0.023 0.000 2.318 237 W HA -0.183 4.427 4.660 -0.083 0.000 0.313 237 W C 1.635 178.127 176.519 -0.044 0.000 1.221 237 W CA 1.650 58.991 57.345 -0.006 0.000 1.266 237 W CB -0.386 29.132 29.460 0.096 0.000 1.150 237 W HN -0.008 nan 8.180 nan 0.000 0.496 238 I N 0.350 120.879 120.570 -0.067 0.000 2.142 238 I HA -0.394 3.727 4.170 -0.082 0.000 0.240 238 I C 2.687 178.540 176.117 -0.439 0.000 1.078 238 I CA 1.990 63.068 61.300 -0.369 0.000 1.343 238 I CB -0.904 37.057 38.000 -0.065 0.000 1.046 238 I HN 0.070 nan 8.210 nan 0.000 0.405 239 Q N 0.516 120.166 119.800 -0.250 0.000 2.096 239 Q HA -0.332 3.958 4.340 -0.082 0.000 0.208 239 Q C 2.152 177.988 176.000 -0.272 0.000 0.993 239 Q CA 2.442 58.115 55.803 -0.217 0.000 0.862 239 Q CB -0.180 28.487 28.738 -0.118 0.000 0.915 239 Q HN 0.305 nan 8.270 nan 0.000 0.416 240 K N 0.482 120.719 120.400 -0.271 0.000 1.985 240 K HA -0.157 4.114 4.320 -0.082 0.000 0.210 240 K C 1.890 178.264 176.600 -0.376 0.000 1.047 240 K CA 1.617 57.742 56.287 -0.270 0.000 0.932 240 K CB -0.854 31.538 32.500 -0.179 0.000 0.716 240 K HN 0.155 nan 8.250 nan 0.000 0.439 241 V N 0.556 120.139 119.914 -0.551 0.000 2.469 241 V HA -0.183 3.888 4.120 -0.082 0.000 0.251 241 V C 2.005 177.818 176.094 -0.468 0.000 1.064 241 V CA 2.042 64.054 62.300 -0.481 0.000 1.066 241 V CB -0.342 31.016 31.823 -0.774 0.000 0.667 241 V HN 0.450 nan 8.190 nan 0.000 0.461 242 I N 1.146 121.336 120.570 -0.632 0.000 2.439 242 I HA -0.128 3.992 4.170 -0.082 0.000 0.251 242 I C 2.287 178.249 176.117 -0.258 0.000 1.139 242 I CA 1.875 62.821 61.300 -0.589 0.000 1.438 242 I CB -0.376 37.202 38.000 -0.703 0.000 1.085 242 I HN 0.573 nan 8.210 nan 0.000 0.427 243 D N 0.268 120.509 120.400 -0.265 0.000 2.084 243 D HA -0.226 4.365 4.640 -0.082 0.000 0.196 243 D C 2.081 178.239 176.300 -0.238 0.000 0.985 243 D CA 1.590 55.471 54.000 -0.200 0.000 0.826 243 D CB -0.025 40.665 40.800 -0.183 0.000 0.978 243 D HN 0.080 nan 8.370 nan 0.000 0.456 244 Q N -0.689 118.878 119.800 -0.389 0.000 2.020 244 Q HA 0.077 4.368 4.340 -0.082 0.000 0.198 244 Q C 1.369 176.942 176.000 -0.712 0.000 0.974 244 Q CA 1.224 56.626 55.803 -0.667 0.000 0.829 244 Q CB -0.402 27.687 28.738 -1.082 0.000 0.894 244 Q HN 0.488 nan 8.270 nan 0.000 0.433 245 F N -1.170 118.742 119.950 -0.064 0.000 2.647 245 F HA 0.559 5.037 4.527 -0.082 0.000 0.300 245 F C 0.973 176.906 175.800 0.221 0.000 1.106 245 F CA 0.029 58.071 58.000 0.069 0.000 1.313 245 F CB 0.568 39.610 39.000 0.069 0.000 1.007 245 F HN 0.042 nan 8.300 nan 0.000 0.536 246 G N -0.633 108.353 108.800 0.310 0.000 2.791 246 G HA2 0.411 4.321 3.960 -0.082 0.000 0.158 246 G HA3 0.411 4.321 3.960 -0.082 0.000 0.158 246 G C -0.540 174.524 174.900 0.274 0.000 1.193 246 G CA -0.064 45.292 45.100 0.428 0.000 1.032 246 G HN 0.056 nan 8.290 nan 0.000 0.557 247 E N 0.000 120.432 120.200 0.386 0.000 2.725 247 E HA 0.000 4.301 4.350 -0.082 0.000 0.291 247 E CA 0.000 56.570 56.400 0.283 0.000 0.976 247 E CB 0.000 29.823 29.700 0.204 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440