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 1kli_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.324 61.300 0.041 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 3.658 123.599 119.914 0.045 0.000 2.435 17 V HA 0.723 4.841 4.120 -0.002 0.000 0.290 17 V C 1.058 177.169 176.094 0.028 0.000 1.030 17 V CA 0.451 62.770 62.300 0.032 0.000 0.881 17 V CB 1.330 33.172 31.823 0.032 0.000 0.983 17 V HN 1.164 nan 8.190 nan 0.000 0.445 18 G N 3.413 112.218 108.800 0.007 0.000 2.148 18 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.254 18 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.254 18 G C 0.492 175.389 174.900 -0.006 0.000 0.981 18 G CA 0.288 45.382 45.100 -0.010 0.000 0.670 18 G HN 1.304 nan 8.290 nan 0.000 0.528 19 G N -0.495 108.309 108.800 0.006 0.000 2.641 19 G HA2 0.814 4.772 3.960 -0.002 0.000 0.239 19 G HA3 0.814 4.772 3.960 -0.002 0.000 0.239 19 G C 0.020 174.913 174.900 -0.011 0.000 1.402 19 G CA -0.014 45.088 45.100 0.005 0.000 1.046 19 G HN 1.068 nan 8.290 nan 0.000 0.565 20 K N -2.015 118.375 120.400 -0.018 0.000 2.495 20 K HA 0.638 4.957 4.320 -0.002 0.000 0.268 20 K C -1.308 175.272 176.600 -0.034 0.000 1.008 20 K CA -0.880 55.394 56.287 -0.022 0.000 0.882 20 K CB 1.803 34.291 32.500 -0.020 0.000 1.443 20 K HN 0.211 nan 8.250 nan 0.000 0.447 21 V N 1.235 121.134 119.914 -0.024 0.000 2.585 21 V HA -0.031 4.087 4.120 -0.002 0.000 0.296 21 V C 0.165 176.250 176.094 -0.015 0.000 1.035 21 V CA -0.621 61.667 62.300 -0.020 0.000 1.084 21 V CB 0.797 32.631 31.823 0.018 0.000 0.953 21 V HN 0.838 nan 8.190 nan 0.000 0.483 22 c N 9.071 127.651 118.600 -0.034 0.000 2.555 22 c HA 0.341 4.909 4.570 -0.002 0.000 0.385 22 c C -1.912 172.186 174.090 0.012 0.000 1.296 22 c CA -1.745 54.552 56.329 -0.053 0.000 1.757 22 c CB -0.240 42.197 42.510 -0.122 0.000 2.445 22 c HN 0.767 nan 8.230 nan 0.000 0.571 23 P HA -0.007 nan 4.420 nan 0.000 0.262 23 P C -0.572 176.622 177.300 -0.177 0.000 1.182 23 P CA 0.401 63.455 63.100 -0.076 0.000 0.761 23 P CB 0.361 32.011 31.700 -0.083 0.000 0.795 24 K N 3.200 123.360 120.400 -0.400 0.000 2.441 24 K HA 0.034 4.352 4.320 -0.002 0.000 0.273 24 K C 1.214 177.689 176.600 -0.208 0.000 1.090 24 K CA 1.225 57.172 56.287 -0.566 0.000 1.158 24 K CB -0.959 31.119 32.500 -0.704 0.000 0.847 24 K HN 0.790 nan 8.250 nan 0.000 0.483 25 G N 3.598 112.315 108.800 -0.138 0.000 2.213 25 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.236 25 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.236 25 G C 0.539 175.250 174.900 -0.315 0.000 0.991 25 G CA 0.326 45.294 45.100 -0.219 0.000 0.629 25 G HN 0.759 nan 8.290 nan 0.000 0.517 26 E N -0.854 119.173 120.200 -0.288 0.000 2.489 26 E HA 0.205 4.554 4.350 -0.002 0.000 0.193 26 E C 0.536 176.824 176.600 -0.519 0.000 1.057 26 E CA 0.595 56.790 56.400 -0.342 0.000 0.866 26 E CB 0.166 29.728 29.700 -0.231 0.000 0.916 26 E HN 0.449 nan 8.360 nan 0.000 0.500 27 c N 1.665 119.944 118.600 -0.534 0.000 2.975 27 c HA 0.191 4.760 4.570 -0.002 0.000 0.234 27 c C -1.297 172.340 174.090 -0.756 0.000 1.666 27 c CA -1.020 54.889 56.329 -0.700 0.000 1.534 27 c CB 0.077 42.362 42.510 -0.373 0.000 2.642 27 c HN 0.300 nan 8.230 nan 0.000 0.516 28 P HA -0.115 nan 4.420 nan 0.000 0.226 28 P C 0.683 177.818 177.300 -0.274 0.000 1.146 28 P CA 1.417 64.207 63.100 -0.516 0.000 0.773 28 P CB -0.014 31.407 31.700 -0.465 0.000 0.772 29 W N -0.804 120.506 121.300 0.015 0.000 3.211 29 W HA 0.420 5.079 4.660 -0.001 0.000 0.292 29 W C 0.685 177.254 176.519 0.084 0.000 1.268 29 W CA -0.676 56.701 57.345 0.053 0.000 1.702 29 W CB -1.471 28.016 29.460 0.045 0.000 1.092 29 W HN -0.142 nan 8.180 nan 0.000 0.643 30 Q N 2.292 122.188 119.800 0.159 0.000 2.311 30 Q HA 0.295 4.634 4.340 -0.002 0.000 0.272 30 Q C -0.645 175.527 176.000 0.287 0.000 1.012 30 Q CA 0.211 56.141 55.803 0.212 0.000 0.891 30 Q CB 0.938 29.703 28.738 0.045 0.000 1.201 30 Q HN 0.109 nan 8.270 nan 0.000 0.391 31 V N 5.245 125.349 119.914 0.317 0.000 2.581 31 V HA 0.475 4.594 4.120 -0.002 0.000 0.303 31 V C -0.841 175.460 176.094 0.345 0.000 1.041 31 V CA -1.031 61.444 62.300 0.292 0.000 0.907 31 V CB 1.614 33.575 31.823 0.230 0.000 0.994 31 V HN 0.780 nan 8.190 nan 0.000 0.442 32 L N 5.504 126.849 121.223 0.203 0.000 2.305 32 L HA 0.621 4.960 4.340 -0.002 0.000 0.284 32 L C -0.839 176.047 176.870 0.026 0.000 1.013 32 L CA 0.088 54.956 54.840 0.048 0.000 0.819 32 L CB 1.149 42.977 42.059 -0.385 0.000 1.227 32 L HN 0.537 nan 8.230 nan 0.000 0.417 33 L N 6.222 127.472 121.223 0.045 0.000 2.309 33 L HA 0.559 4.898 4.340 -0.002 0.000 0.282 33 L C -0.729 176.136 176.870 -0.008 0.000 1.036 33 L CA -0.525 54.343 54.840 0.046 0.000 0.806 33 L CB 1.476 43.582 42.059 0.078 0.000 1.220 33 L HN 0.572 nan 8.230 nan 0.000 0.429 34 L N 3.708 124.928 121.223 -0.005 0.000 2.370 34 L HA 0.729 5.068 4.340 -0.002 0.000 0.266 34 L C -0.429 176.432 176.870 -0.014 0.000 1.002 34 L CA -0.688 54.133 54.840 -0.031 0.000 0.818 34 L CB 2.416 44.447 42.059 -0.048 0.000 1.325 34 L HN 0.338 nan 8.230 nan 0.000 0.418 38 G N -0.175 108.602 108.800 -0.039 0.000 2.225 38 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.254 38 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.254 38 G C 0.298 175.165 174.900 -0.055 0.000 0.988 38 G CA 0.123 45.195 45.100 -0.046 0.000 0.625 38 G HN 0.669 nan 8.290 nan 0.000 0.527 39 A N 0.157 122.946 122.820 -0.052 0.000 2.310 39 A HA 0.725 5.044 4.320 -0.002 0.000 0.299 39 A C 0.523 178.070 177.584 -0.061 0.000 1.147 39 A CA 0.518 52.522 52.037 -0.054 0.000 0.818 39 A CB 0.634 19.607 19.000 -0.046 0.000 1.096 39 A HN 0.732 nan 8.150 nan 0.000 0.495 40 Q N 0.943 120.704 119.800 -0.066 0.000 2.263 40 Q HA 0.182 4.520 4.340 -0.002 0.000 0.289 40 Q C 0.077 176.048 176.000 -0.047 0.000 1.061 40 Q CA 0.109 55.873 55.803 -0.065 0.000 0.927 40 Q CB 0.442 29.147 28.738 -0.054 0.000 1.154 40 Q HN 0.764 nan 8.270 nan 0.000 0.378 41 L N 4.070 125.262 121.223 -0.051 0.000 2.519 41 L HA 0.396 4.734 4.340 -0.002 0.000 0.194 41 L C -0.514 176.309 176.870 -0.077 0.000 1.072 41 L CA 0.782 55.577 54.840 -0.076 0.000 0.845 41 L CB 1.090 43.084 42.059 -0.109 0.000 1.138 41 L HN 0.791 nan 8.230 nan 0.000 0.487 42 c N -1.950 116.620 118.600 -0.051 0.000 3.284 42 c HA 0.725 5.293 4.570 -0.002 0.000 0.348 42 c C 0.253 174.387 174.090 0.073 0.000 1.448 42 c CA -0.607 55.705 56.329 -0.028 0.000 1.223 42 c CB 0.942 43.352 42.510 -0.165 0.000 1.588 42 c HN 0.541 nan 8.230 nan 0.000 0.451 43 G N -0.509 108.358 108.800 0.111 0.000 2.601 43 G HA2 0.809 4.768 3.960 -0.002 0.000 0.317 43 G HA3 0.809 4.768 3.960 -0.002 0.000 0.317 43 G C -0.437 174.566 174.900 0.171 0.000 1.246 43 G CA 0.206 45.427 45.100 0.202 0.000 1.012 43 G HN 1.444 nan 8.290 nan 0.000 0.494 44 G N -1.988 106.942 108.800 0.216 0.000 2.608 44 G HA2 0.566 4.525 3.960 -0.002 0.000 0.291 44 G HA3 0.566 4.525 3.960 -0.002 0.000 0.291 44 G C -1.422 173.619 174.900 0.237 0.000 1.425 44 G CA -0.384 44.843 45.100 0.211 0.000 0.787 44 G HN 0.699 nan 8.290 nan 0.000 0.484 45 T N 0.761 115.454 114.554 0.232 0.000 2.881 45 T HA 0.443 4.792 4.350 -0.002 0.000 0.291 45 T C -0.609 174.235 174.700 0.240 0.000 0.990 45 T CA -0.336 61.913 62.100 0.249 0.000 0.976 45 T CB 1.617 70.610 68.868 0.208 0.000 0.970 45 T HN 0.526 nan 8.240 nan 0.000 0.438 46 L N 5.163 126.547 121.223 0.268 0.000 2.410 46 L HA 0.448 4.787 4.340 -0.002 0.000 0.273 46 L C 0.877 177.881 176.870 0.224 0.000 1.152 46 L CA 0.229 55.215 54.840 0.244 0.000 0.855 46 L CB 0.182 42.388 42.059 0.244 0.000 1.129 46 L HN 0.789 nan 8.230 nan 0.000 0.463 47 I N 0.434 121.132 120.570 0.213 0.000 4.227 47 I HA 0.464 4.632 4.170 -0.002 0.000 0.334 47 I C -0.239 175.983 176.117 0.177 0.000 1.341 47 I CA -0.294 61.110 61.300 0.173 0.000 1.123 47 I CB -0.016 38.078 38.000 0.156 0.000 1.097 47 I HN 0.705 nan 8.210 nan 0.000 0.399 48 N N -0.778 118.048 118.700 0.211 0.000 3.339 48 N HA 0.102 4.840 4.740 -0.002 0.000 0.275 48 N C 0.540 176.152 175.510 0.170 0.000 1.514 48 N CA -0.030 53.136 53.050 0.193 0.000 0.879 48 N CB 0.343 38.971 38.487 0.236 0.000 1.557 48 N HN -0.048 nan 8.380 nan 0.000 0.524 49 T N -2.417 112.214 114.554 0.127 0.000 2.977 49 T HA -0.086 4.262 4.350 -0.002 0.000 0.271 49 T C 1.325 176.039 174.700 0.024 0.000 1.105 49 T CA 1.564 63.709 62.100 0.076 0.000 1.116 49 T CB -0.771 68.128 68.868 0.051 0.000 0.878 49 T HN 0.673 nan 8.240 nan 0.000 0.509 50 I N -5.183 115.380 120.570 -0.012 0.000 4.338 50 I HA 0.565 4.733 4.170 -0.002 0.000 0.329 50 I C -0.566 175.340 176.117 -0.350 0.000 1.378 50 I CA -1.271 59.898 61.300 -0.218 0.000 1.170 50 I CB 0.411 38.192 38.000 -0.365 0.000 1.206 50 I HN 0.015 nan 8.210 nan 0.000 0.432 51 W N 1.305 122.635 121.300 0.051 0.000 2.573 51 W HA 0.729 5.389 4.660 -0.000 0.000 0.326 51 W C -0.836 175.731 176.519 0.079 0.000 1.049 51 W CA -0.952 56.424 57.345 0.052 0.000 1.220 51 W CB 1.999 31.482 29.460 0.039 0.000 1.373 51 W HN -0.351 nan 8.180 nan 0.000 0.507 52 V N 3.725 123.849 119.914 0.350 0.000 2.588 52 V HA 0.464 4.583 4.120 -0.002 0.000 0.304 52 V C -0.568 175.684 176.094 0.263 0.000 1.042 52 V CA -1.097 61.362 62.300 0.265 0.000 0.877 52 V CB 1.805 33.755 31.823 0.213 0.000 0.996 52 V HN 0.279 nan 8.190 nan 0.000 0.425 53 V N 3.538 123.591 119.914 0.231 0.000 2.472 53 V HA 0.755 4.873 4.120 -0.002 0.000 0.290 53 V C 0.236 176.451 176.094 0.201 0.000 1.037 53 V CA 0.209 62.634 62.300 0.207 0.000 0.908 53 V CB 1.666 33.600 31.823 0.186 0.000 0.985 53 V HN 0.986 nan 8.190 nan 0.000 0.454 54 S N 2.874 118.691 115.700 0.195 0.000 2.998 54 S HA 0.895 5.364 4.470 -0.002 0.000 0.321 54 S C -0.817 173.848 174.600 0.108 0.000 1.171 54 S CA 0.088 58.394 58.200 0.177 0.000 0.882 54 S CB 1.715 65.073 63.200 0.264 0.000 1.301 54 S HN 1.109 nan 8.310 nan 0.000 0.629 55 A N 0.487 123.319 122.820 0.021 0.000 2.317 55 A HA 0.788 5.107 4.320 -0.002 0.000 0.327 55 A C 1.010 178.512 177.584 -0.137 0.000 1.178 55 A CA 0.055 52.031 52.037 -0.101 0.000 0.817 55 A CB 0.787 19.659 19.000 -0.214 0.000 1.189 55 A HN 1.308 nan 8.150 nan 0.000 0.489 56 A N 1.532 124.226 122.820 -0.209 0.000 1.908 56 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 56 A C 1.825 179.248 177.584 -0.269 0.000 1.181 56 A CA 1.989 53.824 52.037 -0.336 0.000 0.627 56 A CB -1.155 17.176 19.000 -1.116 0.000 0.818 56 A HN 1.153 nan 8.150 nan 0.000 0.445 57 H N -1.514 117.419 119.070 -0.228 0.000 2.543 57 H HA -0.104 4.450 4.556 -0.002 0.000 0.286 57 H C 1.804 177.089 175.328 -0.071 0.000 1.037 57 H CA 1.360 57.418 56.048 0.017 0.000 1.250 57 H CB -0.896 28.920 29.762 0.089 0.000 1.373 57 H HN 0.427 nan 8.280 nan 0.000 0.580 58 c N 0.737 118.930 118.600 -0.678 0.000 2.419 58 c HA 0.033 4.601 4.570 -0.002 0.000 0.283 58 c C 0.717 174.328 174.090 -0.798 0.000 1.373 58 c CA 0.204 56.044 56.329 -0.815 0.000 1.781 58 c CB -1.378 40.454 42.510 -1.129 0.000 1.886 58 c HN 0.318 nan 8.230 nan 0.000 0.520 59 F N 0.098 120.044 119.950 -0.006 0.000 2.523 59 F HA 0.323 4.849 4.527 -0.002 0.000 0.329 59 F C 0.305 176.148 175.800 0.072 0.000 1.061 59 F CA -1.340 56.678 58.000 0.030 0.000 0.967 59 F CB 0.026 39.174 39.000 0.248 0.000 1.218 59 F HN -0.218 nan 8.300 nan 0.000 0.480 60 N N 1.236 119.815 118.700 -0.201 0.000 2.047 60 N HA -0.204 4.535 4.740 -0.002 0.000 0.292 60 N C 0.120 175.558 175.510 -0.120 0.000 1.356 60 N CA 0.274 53.272 53.050 -0.087 0.000 0.836 60 N CB 0.124 38.597 38.487 -0.023 0.000 1.113 60 N HN 0.546 nan 8.380 nan 0.000 0.495 61 W N 2.606 123.918 121.300 0.019 0.000 2.611 61 W HA 0.059 4.718 4.660 -0.001 0.000 0.251 61 W C 1.687 178.205 176.519 -0.002 0.000 1.265 61 W CA -0.160 57.195 57.345 0.017 0.000 1.295 61 W CB -0.014 29.444 29.460 -0.003 0.000 1.129 61 W HN 0.491 nan 8.180 nan 0.000 0.630 62 R N 0.277 120.874 120.500 0.162 0.000 2.323 62 R HA 0.001 4.340 4.340 -0.002 0.000 0.198 62 R C 0.591 176.912 176.300 0.035 0.000 0.988 62 R CA 0.720 56.865 56.100 0.075 0.000 1.041 62 R CB -0.852 29.474 30.300 0.043 0.000 0.926 62 R HN 0.330 nan 8.270 nan 0.000 0.476 63 N N -0.776 117.942 118.700 0.029 0.000 2.214 63 N HA 0.046 4.785 4.740 -0.002 0.000 0.214 63 N C -0.883 174.636 175.510 0.016 0.000 1.132 63 N CA -0.318 52.734 53.050 0.004 0.000 0.856 63 N CB 0.508 38.980 38.487 -0.024 0.000 1.020 63 N HN -0.041 nan 8.380 nan 0.000 0.509 64 L N 2.303 123.560 121.223 0.056 0.000 2.281 64 L HA 0.375 4.713 4.340 -0.002 0.000 0.285 64 L C -0.854 176.060 176.870 0.073 0.000 1.074 64 L CA -0.135 54.759 54.840 0.091 0.000 0.817 64 L CB 0.379 42.546 42.059 0.181 0.000 1.168 64 L HN -0.018 nan 8.230 nan 0.000 0.434 65 I N 4.603 125.208 120.570 0.058 0.000 2.545 65 I HA 0.565 4.734 4.170 -0.002 0.000 0.292 65 I C -0.103 176.046 176.117 0.054 0.000 1.040 65 I CA -0.671 60.655 61.300 0.043 0.000 1.068 65 I CB 1.627 39.636 38.000 0.014 0.000 1.251 65 I HN 0.693 nan 8.210 nan 0.000 0.424 66 A N 6.333 129.189 122.820 0.060 0.000 2.304 66 A HA 0.784 5.102 4.320 -0.002 0.000 0.323 66 A C -0.774 176.840 177.584 0.050 0.000 1.195 66 A CA -0.486 51.593 52.037 0.071 0.000 0.826 66 A CB 1.240 20.295 19.000 0.093 0.000 1.184 66 A HN 0.408 nan 8.150 nan 0.000 0.496 67 V N 4.079 124.017 119.914 0.040 0.000 2.448 67 V HA 0.403 4.521 4.120 -0.002 0.000 0.295 67 V C -0.412 175.722 176.094 0.068 0.000 1.025 67 V CA -0.641 61.674 62.300 0.025 0.000 0.859 67 V CB 1.266 33.064 31.823 -0.042 0.000 0.988 67 V HN 0.773 nan 8.190 nan 0.000 0.431 68 L N 2.894 124.165 121.223 0.079 0.000 2.334 68 L HA 0.692 5.031 4.340 -0.002 0.000 0.270 68 L C 1.302 178.231 176.870 0.098 0.000 1.018 68 L CA 0.732 55.638 54.840 0.109 0.000 0.811 68 L CB 1.207 43.327 42.059 0.102 0.000 1.271 68 L HN 0.940 nan 8.230 nan 0.000 0.443 69 G N 1.734 110.606 108.800 0.121 0.000 2.166 69 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 69 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 69 G C 0.345 175.317 174.900 0.120 0.000 0.986 69 G CA 0.694 45.861 45.100 0.111 0.000 0.683 69 G HN 0.618 nan 8.290 nan 0.000 0.527 70 E N -0.723 119.584 120.200 0.179 0.000 2.373 70 E HA 0.607 4.956 4.350 -0.002 0.000 0.263 70 E C 0.825 177.699 176.600 0.457 0.000 1.073 70 E CA -0.032 56.486 56.400 0.195 0.000 0.894 70 E CB 0.687 30.387 29.700 -0.000 0.000 1.008 70 E HN 0.506 nan 8.360 nan 0.000 0.420 71 H N 1.119 120.364 119.070 0.292 0.000 1.762 71 H HA 0.252 4.807 4.556 -0.002 0.000 0.147 71 H C -0.935 174.614 175.328 0.367 0.000 1.063 71 H CA 0.162 56.411 56.048 0.335 0.000 1.081 71 H CB 0.314 30.156 29.762 0.133 0.000 0.814 71 H HN 0.458 nan 8.280 nan 0.000 0.296 72 D N 1.422 121.850 120.400 0.048 0.000 2.392 72 D HA 0.149 4.787 4.640 -0.002 0.000 0.228 72 D C 1.003 177.297 176.300 -0.010 0.000 1.074 72 D CA -0.246 53.737 54.000 -0.028 0.000 0.838 72 D CB 1.208 42.026 40.800 0.030 0.000 1.067 72 D HN 0.475 nan 8.370 nan 0.000 0.511 73 L N 2.574 123.767 121.223 -0.051 0.000 2.362 73 L HA -0.115 4.224 4.340 -0.002 0.000 0.219 73 L C 2.164 179.000 176.870 -0.058 0.000 1.134 73 L CA 0.690 55.459 54.840 -0.119 0.000 0.807 73 L CB -0.395 41.551 42.059 -0.189 0.000 0.927 73 L HN 0.342 nan 8.230 nan 0.000 0.447 74 S N -0.797 114.889 115.700 -0.023 0.000 2.527 74 S HA -0.002 4.466 4.470 -0.002 0.000 0.222 74 S C 0.560 175.164 174.600 0.006 0.000 0.985 74 S CA -0.236 57.959 58.200 -0.009 0.000 0.921 74 S CB -0.177 63.023 63.200 -0.000 0.000 0.772 74 S HN 0.666 nan 8.310 nan 0.000 0.529 75 E N -0.375 119.835 120.200 0.017 0.000 2.456 75 E HA 0.527 4.876 4.350 -0.002 0.000 0.276 75 E C -1.434 175.208 176.600 0.070 0.000 0.981 75 E CA -1.122 55.303 56.400 0.042 0.000 0.814 75 E CB 0.614 30.335 29.700 0.036 0.000 1.382 75 E HN 0.331 nan 8.360 nan 0.000 0.459 76 H N 0.155 119.216 119.070 -0.016 0.000 2.589 76 H HA 0.277 4.832 4.556 -0.002 0.000 0.335 76 H C -1.003 174.314 175.328 -0.019 0.000 1.019 76 H CA -0.501 55.535 56.048 -0.020 0.000 1.213 76 H CB 1.342 31.089 29.762 -0.024 0.000 1.472 76 H HN 0.662 nan 8.280 nan 0.000 0.508 77 D N 2.636 122.786 120.400 -0.417 0.000 2.433 77 D HA 0.175 4.813 4.640 -0.002 0.000 0.211 77 D C 1.549 177.622 176.300 -0.379 0.000 1.114 77 D CA 0.367 54.195 54.000 -0.285 0.000 0.837 77 D CB 0.486 41.176 40.800 -0.183 0.000 0.984 77 D HN 0.838 nan 8.370 nan 0.000 0.505 78 G N 0.545 108.880 108.800 -0.776 0.000 2.195 78 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.246 78 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.246 78 G C 0.674 175.426 174.900 -0.246 0.000 0.984 78 G CA 0.293 45.157 45.100 -0.392 0.000 0.633 78 G HN 0.323 nan 8.290 nan 0.000 0.525 79 D N 0.855 121.077 120.400 -0.296 0.000 2.354 79 D HA 0.193 4.831 4.640 -0.002 0.000 0.209 79 D C 0.954 177.188 176.300 -0.110 0.000 1.015 79 D CA 0.454 54.328 54.000 -0.211 0.000 0.867 79 D CB 0.231 40.794 40.800 -0.395 0.000 0.933 79 D HN 0.616 nan 8.370 nan 0.000 0.520 80 E N 0.927 121.049 120.200 -0.130 0.000 2.373 80 E HA 0.232 4.581 4.350 -0.002 0.000 0.267 80 E C -0.043 176.577 176.600 0.034 0.000 1.032 80 E CA 0.263 56.648 56.400 -0.024 0.000 0.889 80 E CB 0.815 30.514 29.700 -0.001 0.000 0.984 80 E HN 0.004 nan 8.360 nan 0.000 0.425 81 Q N 1.258 121.084 119.800 0.044 0.000 2.290 81 Q HA 0.376 4.715 4.340 -0.002 0.000 0.269 81 Q C -1.255 174.774 176.000 0.047 0.000 1.016 81 Q CA -0.723 55.110 55.803 0.050 0.000 0.754 81 Q CB 1.975 30.741 28.738 0.048 0.000 1.247 81 Q HN 0.632 nan 8.270 nan 0.000 0.451 82 S N 2.890 118.616 115.700 0.043 0.000 2.509 82 S HA 0.737 5.205 4.470 -0.002 0.000 0.297 82 S C -0.376 174.246 174.600 0.037 0.000 1.118 82 S CA -0.919 57.301 58.200 0.034 0.000 1.074 82 S CB 1.694 64.908 63.200 0.024 0.000 1.038 82 S HN 0.437 nan 8.310 nan 0.000 0.498 83 R N 1.275 121.799 120.500 0.040 0.000 2.698 83 R HA 0.448 4.786 4.340 -0.002 0.000 0.275 83 R C -0.648 175.682 176.300 0.049 0.000 1.001 83 R CA -0.671 55.458 56.100 0.047 0.000 0.896 83 R CB 1.881 32.206 30.300 0.042 0.000 1.218 83 R HN 0.741 nan 8.270 nan 0.000 0.462 84 R N 0.313 120.848 120.500 0.058 0.000 2.582 84 R HA 0.364 4.703 4.340 -0.002 0.000 0.271 84 R C -0.142 176.187 176.300 0.048 0.000 1.078 84 R CA -0.526 55.594 56.100 0.033 0.000 1.127 84 R CB 0.788 31.070 30.300 -0.029 0.000 1.038 84 R HN 0.176 nan 8.270 nan 0.000 0.500 85 V N 2.667 122.605 119.914 0.041 0.000 2.348 85 V HA 0.149 4.268 4.120 -0.002 0.000 0.270 85 V C 0.807 176.910 176.094 0.014 0.000 1.037 85 V CA 0.098 62.422 62.300 0.040 0.000 0.872 85 V CB 0.984 32.855 31.823 0.080 0.000 1.002 85 V HN 1.008 nan 8.190 nan 0.000 0.464 86 A N 4.360 127.177 122.820 -0.004 0.000 2.072 86 A HA 0.189 4.508 4.320 -0.002 0.000 0.216 86 A C 0.849 178.405 177.584 -0.048 0.000 1.156 86 A CA 0.602 52.634 52.037 -0.009 0.000 0.701 86 A CB 0.148 19.179 19.000 0.052 0.000 0.816 86 A HN 0.731 nan 8.150 nan 0.000 0.458 87 Q N -1.510 118.249 119.800 -0.069 0.000 2.352 87 Q HA 0.530 4.869 4.340 -0.002 0.000 0.270 87 Q C -2.142 173.797 176.000 -0.102 0.000 1.006 87 Q CA -0.247 55.501 55.803 -0.091 0.000 0.880 87 Q CB 2.264 30.973 28.738 -0.050 0.000 1.392 87 Q HN 0.024 nan 8.270 nan 0.000 0.401 88 V N 5.307 125.098 119.914 -0.205 0.000 2.376 88 V HA 0.522 4.640 4.120 -0.002 0.000 0.287 88 V C -0.604 175.359 176.094 -0.218 0.000 1.015 88 V CA -0.425 61.704 62.300 -0.286 0.000 0.834 88 V CB 1.342 32.850 31.823 -0.525 0.000 1.001 88 V HN 0.715 nan 8.190 nan 0.000 0.428 89 I N 6.234 126.760 120.570 -0.074 0.000 2.339 89 I HA 0.536 4.704 4.170 -0.002 0.000 0.290 89 I C -0.473 175.736 176.117 0.153 0.000 0.994 89 I CA -0.293 61.014 61.300 0.011 0.000 1.191 89 I CB 1.487 39.477 38.000 -0.017 0.000 1.343 89 I HN 0.402 nan 8.210 nan 0.000 0.458 90 I N 7.724 128.401 120.570 0.178 0.000 2.569 90 I HA 0.391 4.560 4.170 -0.002 0.000 0.296 90 I C -2.265 174.014 176.117 0.269 0.000 1.028 90 I CA -2.251 59.165 61.300 0.193 0.000 1.082 90 I CB 2.681 40.735 38.000 0.089 0.000 1.264 90 I HN 0.297 nan 8.210 nan 0.000 0.429 91 P HA 0.007 nan 4.420 nan 0.000 0.268 91 P C 0.585 177.894 177.300 0.015 0.000 1.205 91 P CA -0.059 62.973 63.100 -0.114 0.000 0.771 91 P CB 0.904 32.131 31.700 -0.789 0.000 0.858 92 S N 1.569 117.318 115.700 0.082 0.000 2.440 92 S HA -0.164 4.305 4.470 -0.002 0.000 0.238 92 S C 1.573 176.164 174.600 -0.016 0.000 1.010 92 S CA 1.830 60.067 58.200 0.062 0.000 0.972 92 S CB -1.753 61.497 63.200 0.084 0.000 0.774 92 S HN 0.632 nan 8.310 nan 0.000 0.501 93 T N -2.393 112.077 114.554 -0.140 0.000 3.055 93 T HA 0.064 4.413 4.350 -0.002 0.000 0.265 93 T C 0.503 175.119 174.700 -0.141 0.000 1.111 93 T CA -0.029 61.913 62.100 -0.263 0.000 1.118 93 T CB -0.757 67.658 68.868 -0.755 0.000 0.909 93 T HN 0.501 nan 8.240 nan 0.000 0.501 94 Y N 2.184 122.384 120.300 -0.166 0.000 2.359 94 Y HA 0.460 5.009 4.550 -0.003 0.000 0.330 94 Y C -0.741 175.157 175.900 -0.004 0.000 1.143 94 Y CA -1.393 56.683 58.100 -0.040 0.000 1.318 94 Y CB 0.715 39.152 38.460 -0.038 0.000 1.234 94 Y HN -0.069 nan 8.280 nan 0.000 0.522 95 V N 9.208 128.610 119.914 -0.854 0.000 2.378 95 V HA 0.311 4.430 4.120 -0.002 0.000 0.288 95 V C -2.249 173.288 176.094 -0.929 0.000 1.016 95 V CA -2.295 59.616 62.300 -0.649 0.000 0.840 95 V CB 1.325 32.959 31.823 -0.316 0.000 0.994 95 V HN 0.760 nan 8.190 nan 0.000 0.431 96 P HA 0.139 nan 4.420 nan 0.000 0.261 96 P C 1.047 178.250 177.300 -0.160 0.000 1.173 96 P CA 1.726 64.692 63.100 -0.222 0.000 0.760 96 P CB 0.471 32.183 31.700 0.019 0.000 0.783 97 G N 1.408 110.177 108.800 -0.052 0.000 2.213 97 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.236 97 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.236 97 G C 0.428 175.254 174.900 -0.124 0.000 0.991 97 G CA 0.361 45.422 45.100 -0.065 0.000 0.629 97 G HN 0.791 nan 8.290 nan 0.000 0.517 98 T N -2.850 111.597 114.554 -0.178 0.000 2.876 98 T HA 0.689 5.038 4.350 -0.002 0.000 0.277 98 T C 1.420 176.031 174.700 -0.148 0.000 0.997 98 T CA 1.163 63.141 62.100 -0.202 0.000 0.966 98 T CB 1.507 70.245 68.868 -0.218 0.000 1.312 98 T HN 0.867 nan 8.240 nan 0.000 0.598 99 T N -3.141 111.275 114.554 -0.229 0.000 2.964 99 T HA 0.253 4.602 4.350 -0.002 0.000 0.249 99 T C 0.712 175.410 174.700 -0.004 0.000 1.000 99 T CA -0.309 61.651 62.100 -0.233 0.000 0.992 99 T CB -0.687 67.668 68.868 -0.856 0.000 1.087 99 T HN 0.640 nan 8.240 nan 0.000 0.489 100 N N 1.519 120.208 118.700 -0.018 0.000 2.441 100 N HA -0.062 4.677 4.740 -0.002 0.000 0.251 100 N C -0.510 175.055 175.510 0.091 0.000 1.242 100 N CA -0.064 52.979 53.050 -0.011 0.000 0.898 100 N CB 0.015 38.471 38.487 -0.051 0.000 1.100 100 N HN 0.355 nan 8.380 nan 0.000 0.443 101 H N 0.297 119.396 119.070 0.048 0.000 2.770 101 H HA -0.172 4.382 4.556 -0.003 0.000 0.309 101 H C -0.847 174.403 175.328 -0.130 0.000 1.206 101 H CA 0.440 56.422 56.048 -0.110 0.000 1.147 101 H CB -1.307 28.322 29.762 -0.221 0.000 1.422 101 H HN 0.611 nan 8.280 nan 0.000 0.420 102 D N 1.142 121.542 120.400 -0.000 0.000 2.551 102 D HA 0.401 5.040 4.640 -0.002 0.000 0.223 102 D C 0.313 176.497 176.300 -0.193 0.000 1.144 102 D CA 0.017 53.977 54.000 -0.066 0.000 1.025 102 D CB -0.391 40.487 40.800 0.131 0.000 1.085 102 D HN 0.509 nan 8.370 nan 0.000 0.506 103 I N 0.609 120.971 120.570 -0.346 0.000 2.827 103 I HA 0.668 4.837 4.170 -0.002 0.000 0.298 103 I C -1.845 174.173 176.117 -0.166 0.000 1.235 103 I CA -0.709 60.412 61.300 -0.298 0.000 1.021 103 I CB 1.864 39.501 38.000 -0.605 0.000 1.259 103 I HN 0.203 nan 8.210 nan 0.000 0.427 104 A N 6.208 129.046 122.820 0.030 0.000 2.520 104 A HA 0.746 5.065 4.320 -0.002 0.000 0.298 104 A C -2.212 175.484 177.584 0.188 0.000 1.051 104 A CA -0.467 51.651 52.037 0.134 0.000 0.690 104 A CB 1.815 20.924 19.000 0.181 0.000 1.281 104 A HN 0.623 nan 8.150 nan 0.000 0.402 105 L N 2.305 123.640 121.223 0.187 0.000 2.325 105 L HA 0.770 5.108 4.340 -0.002 0.000 0.281 105 L C -1.661 175.338 176.870 0.214 0.000 1.004 105 L CA -0.448 54.503 54.840 0.185 0.000 0.823 105 L CB 1.114 43.196 42.059 0.039 0.000 1.236 105 L HN 0.548 nan 8.230 nan 0.000 0.415 106 L N 5.227 126.609 121.223 0.266 0.000 2.307 106 L HA 0.582 4.921 4.340 -0.002 0.000 0.284 106 L C 0.002 176.972 176.870 0.167 0.000 1.023 106 L CA -0.180 54.766 54.840 0.177 0.000 0.810 106 L CB 1.495 43.629 42.059 0.126 0.000 1.231 106 L HN 0.580 nan 8.230 nan 0.000 0.423 107 R N 3.531 123.980 120.500 -0.086 0.000 2.294 107 R HA 0.583 4.921 4.340 -0.002 0.000 0.319 107 R C -0.994 175.121 176.300 -0.308 0.000 0.984 107 R CA -0.622 55.128 56.100 -0.584 0.000 0.861 107 R CB 0.728 30.542 30.300 -0.809 0.000 1.104 107 R HN 0.606 nan 8.270 nan 0.000 0.451 108 L N 3.211 124.254 121.223 -0.300 0.000 2.436 108 L HA 0.120 4.458 4.340 -0.002 0.000 0.265 108 L C 1.402 178.209 176.870 -0.105 0.000 1.168 108 L CA -0.385 54.379 54.840 -0.127 0.000 0.815 108 L CB 0.771 42.778 42.059 -0.088 0.000 1.109 108 L HN 0.771 nan 8.230 nan 0.000 0.462 109 H N 0.678 119.681 119.070 -0.112 0.000 2.457 109 H HA 0.047 4.602 4.556 -0.002 0.000 0.294 109 H C -0.069 175.206 175.328 -0.088 0.000 1.064 109 H CA 1.287 57.279 56.048 -0.093 0.000 1.330 109 H CB 0.426 30.155 29.762 -0.053 0.000 1.395 109 H HN 0.502 nan 8.280 nan 0.000 0.541 110 Q N 0.181 119.913 119.800 -0.114 0.000 2.345 110 Q HA 0.299 4.638 4.340 -0.002 0.000 0.275 110 Q C -2.704 173.243 176.000 -0.089 0.000 1.063 110 Q CA -2.364 53.353 55.803 -0.143 0.000 0.819 110 Q CB 3.218 31.901 28.738 -0.092 0.000 1.356 110 Q HN 0.164 nan 8.270 nan 0.000 0.418 111 P HA 0.028 nan 4.420 nan 0.000 0.272 111 P C -0.294 176.996 177.300 -0.016 0.000 1.223 111 P CA -0.204 62.864 63.100 -0.054 0.000 0.784 111 P CB 0.641 32.314 31.700 -0.045 0.000 0.923 112 V N 0.205 120.124 119.914 0.008 0.000 3.036 112 V HA 0.362 4.480 4.120 -0.002 0.000 0.308 112 V C 0.152 176.265 176.094 0.032 0.000 1.070 112 V CA -0.672 61.645 62.300 0.028 0.000 1.056 112 V CB 0.889 32.743 31.823 0.050 0.000 1.084 112 V HN 0.232 nan 8.190 nan 0.000 0.471 113 V N 3.766 123.701 119.914 0.035 0.000 2.407 113 V HA 0.343 4.461 4.120 -0.002 0.000 0.278 113 V C 0.305 176.426 176.094 0.046 0.000 1.037 113 V CA -0.487 61.834 62.300 0.035 0.000 0.900 113 V CB 1.037 32.878 31.823 0.030 0.000 0.983 113 V HN 0.737 nan 8.190 nan 0.000 0.459 114 L N 5.691 126.943 121.223 0.048 0.000 2.416 114 L HA 0.512 4.850 4.340 -0.002 0.000 0.272 114 L C 0.680 177.578 176.870 0.046 0.000 1.161 114 L CA 0.380 55.252 54.840 0.054 0.000 0.845 114 L CB 0.935 43.029 42.059 0.058 0.000 1.119 114 L HN 0.930 nan 8.230 nan 0.000 0.464 115 T N -2.763 111.819 114.554 0.046 0.000 2.671 115 T HA 0.212 4.560 4.350 -0.002 0.000 0.300 115 T C 0.309 175.012 174.700 0.005 0.000 1.238 115 T CA -0.745 61.380 62.100 0.042 0.000 1.020 115 T CB 1.331 70.245 68.868 0.077 0.000 1.503 115 T HN 0.389 nan 8.240 nan 0.000 0.497 116 D N -0.137 120.247 120.400 -0.025 0.000 2.221 116 D HA -0.014 4.625 4.640 -0.002 0.000 0.204 116 D C 1.286 177.365 176.300 -0.367 0.000 0.982 116 D CA 1.566 55.453 54.000 -0.188 0.000 0.857 116 D CB -0.206 40.446 40.800 -0.247 0.000 0.934 116 D HN 0.690 nan 8.370 nan 0.000 0.475 117 H N -1.800 117.236 119.070 -0.055 0.000 2.586 117 H HA 0.337 4.892 4.556 -0.002 0.000 0.273 117 H C -0.375 174.920 175.328 -0.054 0.000 0.997 117 H CA -0.049 55.955 56.048 -0.073 0.000 1.177 117 H CB 0.918 30.644 29.762 -0.060 0.000 1.471 117 H HN -0.158 nan 8.280 nan 0.000 0.538 118 V N 1.707 121.649 119.914 0.047 0.000 2.419 118 V HA 0.352 4.470 4.120 -0.002 0.000 0.287 118 V C -0.912 175.218 176.094 0.060 0.000 1.017 118 V CA -0.684 61.651 62.300 0.059 0.000 0.844 118 V CB 1.828 33.700 31.823 0.080 0.000 1.011 118 V HN -0.080 nan 8.190 nan 0.000 0.429 119 V N 6.819 126.782 119.914 0.081 0.000 2.808 119 V HA 0.570 4.689 4.120 -0.002 0.000 0.308 119 V C -2.457 173.825 176.094 0.314 0.000 1.099 119 V CA -1.716 60.680 62.300 0.159 0.000 0.920 119 V CB 3.185 35.089 31.823 0.134 0.000 1.014 119 V HN 0.627 nan 8.190 nan 0.000 0.425 120 P HA 0.326 nan 4.420 nan 0.000 0.277 120 P C -0.963 176.500 177.300 0.273 0.000 1.240 120 P CA -0.402 62.868 63.100 0.283 0.000 0.798 120 P CB 1.727 33.537 31.700 0.183 0.000 0.979 121 L N 3.030 124.307 121.223 0.090 0.000 2.357 121 L HA 0.299 4.637 4.340 -0.002 0.000 0.273 121 L C -0.464 176.308 176.870 -0.163 0.000 1.080 121 L CA -0.403 54.215 54.840 -0.369 0.000 0.803 121 L CB 0.534 42.194 42.059 -0.667 0.000 1.174 121 L HN 0.423 nan 8.230 nan 0.000 0.443 122 C N 4.968 124.127 119.300 -0.234 0.000 2.576 122 C HA 0.317 4.775 4.460 -0.002 0.000 0.401 122 C C 0.274 175.318 174.990 0.091 0.000 1.314 122 C CA -0.805 58.162 59.018 -0.085 0.000 1.855 122 C CB -0.413 27.180 27.740 -0.245 0.000 2.537 122 C HN 0.656 nan 8.230 nan 0.000 0.578 123 L N 8.338 129.641 121.223 0.134 0.000 2.283 123 L HA 0.423 4.762 4.340 -0.002 0.000 0.287 123 L C -1.538 175.476 176.870 0.240 0.000 1.073 123 L CA -1.081 53.864 54.840 0.177 0.000 0.822 123 L CB 0.308 42.444 42.059 0.129 0.000 1.186 123 L HN 0.532 nan 8.230 nan 0.000 0.436 124 P HA 0.154 nan 4.420 nan 0.000 0.276 124 P C -0.859 176.559 177.300 0.196 0.000 1.252 124 P CA -0.499 62.789 63.100 0.314 0.000 0.802 124 P CB 0.795 32.677 31.700 0.304 0.000 1.035 125 E N 0.238 120.540 120.200 0.171 0.000 2.373 125 E HA 0.065 4.413 4.350 -0.002 0.000 0.263 125 E C 1.378 178.044 176.600 0.109 0.000 1.073 125 E CA -0.393 56.075 56.400 0.113 0.000 0.894 125 E CB 0.860 30.604 29.700 0.073 0.000 1.008 125 E HN 0.400 nan 8.360 nan 0.000 0.420 126 R N 1.013 121.559 120.500 0.076 0.000 2.097 126 R HA -0.209 4.130 4.340 -0.002 0.000 0.236 126 R C 2.279 178.586 176.300 0.011 0.000 1.135 126 R CA 2.672 58.799 56.100 0.046 0.000 0.934 126 R CB -0.629 29.697 30.300 0.043 0.000 0.846 126 R HN 0.800 nan 8.270 nan 0.000 0.431 127 T N -0.703 113.863 114.554 0.021 0.000 2.635 127 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 127 T C 0.986 175.683 174.700 -0.006 0.000 1.040 127 T CA 0.898 62.999 62.100 0.002 0.000 1.156 127 T CB -0.772 68.105 68.868 0.015 0.000 0.863 127 T HN 0.236 nan 8.240 nan 0.000 0.430 128 F N 3.465 123.332 119.950 -0.140 0.000 2.602 128 F HA 0.420 4.945 4.527 -0.003 0.000 0.367 128 F C -0.014 175.625 175.800 -0.269 0.000 1.126 128 F CA -0.565 57.302 58.000 -0.222 0.000 1.321 128 F CB 0.086 38.938 39.000 -0.245 0.000 1.094 128 F HN 0.240 nan 8.300 nan 0.000 0.594 135 F N 1.154 121.103 119.950 -0.001 0.000 2.425 135 F HA 0.764 5.290 4.527 -0.002 0.000 0.331 135 F C -0.014 175.799 175.800 0.022 0.000 1.085 135 F CA -0.125 57.887 58.000 0.021 0.000 1.028 135 F CB 2.259 41.289 39.000 0.050 0.000 1.177 135 F HN -0.019 nan 8.300 nan 0.000 0.487 136 S N 1.756 117.574 115.700 0.196 0.000 2.579 136 S HA 0.641 5.109 4.470 -0.002 0.000 0.272 136 S C -1.181 173.431 174.600 0.019 0.000 1.141 136 S CA -0.821 57.396 58.200 0.028 0.000 0.843 136 S CB 1.710 64.660 63.200 -0.417 0.000 1.122 136 S HN 0.377 nan 8.310 nan 0.000 0.468 137 L N 2.304 123.568 121.223 0.068 0.000 2.307 137 L HA 0.716 5.055 4.340 -0.002 0.000 0.282 137 L C -0.452 176.417 176.870 -0.002 0.000 1.051 137 L CA -0.865 54.011 54.840 0.059 0.000 0.804 137 L CB 1.325 43.422 42.059 0.063 0.000 1.197 137 L HN 0.507 nan 8.230 nan 0.000 0.431 138 V N 0.100 120.048 119.914 0.058 0.000 2.680 138 V HA 0.920 5.039 4.120 -0.002 0.000 0.309 138 V C -0.213 175.935 176.094 0.091 0.000 1.052 138 V CA -0.411 61.966 62.300 0.128 0.000 0.908 138 V CB 1.606 33.572 31.823 0.239 0.000 1.001 138 V HN 0.851 nan 8.190 nan 0.000 0.431 139 S N 1.637 117.384 115.700 0.079 0.000 2.638 139 S HA 1.066 5.535 4.470 -0.002 0.000 0.274 139 S C -0.148 174.417 174.600 -0.058 0.000 1.157 139 S CA -0.241 57.941 58.200 -0.028 0.000 0.826 139 S CB 1.628 64.773 63.200 -0.090 0.000 1.139 139 S HN 2.518 nan 8.310 nan 0.000 0.474 140 G N -0.632 108.038 108.800 -0.217 0.000 2.336 140 G HA2 0.334 4.293 3.960 -0.002 0.000 0.300 140 G HA3 0.334 4.293 3.960 -0.002 0.000 0.300 140 G C -1.403 173.335 174.900 -0.270 0.000 1.375 140 G CA -0.826 44.155 45.100 -0.198 0.000 0.885 140 G HN 0.659 nan 8.290 nan 0.000 0.599 141 W N 1.379 122.691 121.300 0.021 0.000 3.194 141 W HA 0.397 5.055 4.660 -0.003 0.000 0.408 141 W C 1.130 177.653 176.519 0.006 0.000 1.072 141 W CA -0.087 57.259 57.345 0.001 0.000 1.953 141 W CB 0.722 30.176 29.460 -0.010 0.000 1.091 141 W HN 0.832 nan 8.180 nan 0.000 0.699 142 G N 1.056 109.957 108.800 0.168 0.000 2.611 142 G HA2 0.082 4.041 3.960 -0.002 0.000 0.273 142 G HA3 0.082 4.041 3.960 -0.002 0.000 0.273 142 G C 0.048 174.998 174.900 0.084 0.000 1.305 142 G CA -0.486 44.684 45.100 0.117 0.000 1.010 142 G HN 0.083 nan 8.290 nan 0.000 0.509 143 Q N -0.752 119.085 119.800 0.062 0.000 2.315 143 Q HA 0.091 4.429 4.340 -0.002 0.000 0.289 143 Q C 1.181 177.203 176.000 0.038 0.000 1.044 143 Q CA -0.086 55.745 55.803 0.045 0.000 0.920 143 Q CB 1.005 29.764 28.738 0.035 0.000 1.214 143 Q HN 0.388 nan 8.270 nan 0.000 0.392 144 L N 2.413 123.654 121.223 0.031 0.000 2.492 144 L HA 0.099 4.437 4.340 -0.002 0.000 0.223 144 L C 0.229 177.110 176.870 0.018 0.000 1.132 144 L CA 0.592 55.446 54.840 0.022 0.000 0.850 144 L CB 0.043 42.113 42.059 0.018 0.000 0.966 144 L HN 0.478 nan 8.230 nan 0.000 0.454 145 L N -1.858 119.376 121.223 0.019 0.000 2.518 145 L HA 0.311 4.649 4.340 -0.002 0.000 0.257 145 L C -0.982 175.897 176.870 0.015 0.000 0.980 145 L CA -0.977 53.872 54.840 0.015 0.000 0.837 145 L CB 2.159 44.224 42.059 0.010 0.000 1.410 145 L HN -0.287 nan 8.230 nan 0.000 0.410 146 D N 2.859 123.266 120.400 0.012 0.000 2.458 146 D HA 0.188 4.827 4.640 -0.002 0.000 0.243 146 D C 0.209 176.514 176.300 0.008 0.000 1.146 146 D CA 0.617 54.623 54.000 0.010 0.000 0.877 146 D CB 0.545 41.349 40.800 0.007 0.000 1.176 146 D HN 0.374 nan 8.370 nan 0.000 0.461 150 A N -0.195 122.634 122.820 0.016 0.000 2.386 150 A HA 0.713 5.031 4.320 -0.002 0.000 0.248 150 A C 1.137 178.739 177.584 0.030 0.000 1.082 150 A CA 0.761 52.809 52.037 0.019 0.000 0.789 150 A CB -0.100 18.910 19.000 0.016 0.000 1.025 150 A HN 1.981 nan 8.150 nan 0.000 0.490 151 T N -0.558 114.018 114.554 0.038 0.000 2.849 151 T HA 0.589 4.938 4.350 -0.002 0.000 0.284 151 T C 0.322 175.065 174.700 0.072 0.000 1.004 151 T CA -0.093 62.044 62.100 0.061 0.000 1.021 151 T CB 0.924 69.835 68.868 0.071 0.000 1.013 151 T HN 1.425 nan 8.240 nan 0.000 0.527 152 A N 1.317 124.200 122.820 0.106 0.000 2.354 152 A HA 0.560 4.879 4.320 -0.002 0.000 0.269 152 A C 1.195 178.886 177.584 0.179 0.000 1.109 152 A CA -0.838 51.265 52.037 0.111 0.000 0.800 152 A CB -0.079 18.968 19.000 0.077 0.000 1.045 152 A HN 0.954 nan 8.150 nan 0.000 0.489 153 L N 0.407 121.702 121.223 0.119 0.000 2.307 153 L HA 0.117 4.456 4.340 -0.002 0.000 0.211 153 L C 0.759 177.723 176.870 0.157 0.000 1.099 153 L CA 0.784 55.688 54.840 0.108 0.000 0.816 153 L CB -0.052 42.030 42.059 0.038 0.000 0.952 153 L HN 0.711 nan 8.230 nan 0.000 0.455 154 E N 0.656 120.910 120.200 0.089 0.000 2.207 154 E HA 0.279 4.627 4.350 -0.002 0.000 0.270 154 E C -1.086 175.419 176.600 -0.158 0.000 0.927 154 E CA -1.058 55.299 56.400 -0.072 0.000 0.799 154 E CB 2.791 32.376 29.700 -0.191 0.000 1.172 154 E HN -0.146 nan 8.360 nan 0.000 0.404 155 L N 3.221 124.210 121.223 -0.388 0.000 2.540 155 L HA 0.037 4.376 4.340 -0.002 0.000 0.276 155 L C -0.719 175.897 176.870 -0.422 0.000 1.212 155 L CA 0.873 55.205 54.840 -0.847 0.000 0.893 155 L CB 0.082 41.678 42.059 -0.773 0.000 1.138 155 L HN 0.479 nan 8.230 nan 0.000 0.491 156 M N 5.703 125.065 119.600 -0.396 0.000 2.578 156 M HA 0.526 5.005 4.480 -0.002 0.000 0.321 156 M C -0.670 175.532 176.300 -0.164 0.000 1.182 156 M CA -0.603 54.579 55.300 -0.197 0.000 0.965 156 M CB 1.519 34.044 32.600 -0.124 0.000 1.694 156 M HN 0.450 nan 8.290 nan 0.000 0.461 157 V N 3.439 123.298 119.914 -0.092 0.000 2.925 157 V HA 0.822 4.941 4.120 -0.002 0.000 0.311 157 V C -2.117 173.975 176.094 -0.004 0.000 1.104 157 V CA -0.771 61.496 62.300 -0.055 0.000 0.954 157 V CB 2.796 34.574 31.823 -0.076 0.000 1.022 157 V HN 0.800 nan 8.190 nan 0.000 0.427 158 L N 4.877 126.124 121.223 0.039 0.000 2.455 158 L HA 0.570 4.908 4.340 -0.002 0.000 0.264 158 L C -0.724 176.223 176.870 0.129 0.000 0.968 158 L CA -0.099 54.792 54.840 0.086 0.000 0.827 158 L CB 2.148 44.279 42.059 0.119 0.000 1.317 158 L HN 0.797 nan 8.230 nan 0.000 0.407 159 N N 3.375 122.165 118.700 0.151 0.000 2.419 159 N HA 0.622 5.361 4.740 -0.002 0.000 0.264 159 N C -1.142 174.601 175.510 0.389 0.000 1.031 159 N CA -0.466 52.712 53.050 0.212 0.000 0.951 159 N CB 1.105 39.648 38.487 0.093 0.000 1.101 159 N HN 0.535 nan 8.380 nan 0.000 0.488 160 V N 2.011 122.160 119.914 0.393 0.000 2.735 160 V HA 0.708 4.827 4.120 -0.002 0.000 0.310 160 V C -2.665 173.535 176.094 0.177 0.000 1.061 160 V CA -2.269 60.241 62.300 0.351 0.000 0.913 160 V CB 1.855 33.820 31.823 0.237 0.000 1.005 160 V HN 0.529 nan 8.190 nan 0.000 0.428 161 P HA 0.410 nan 4.420 nan 0.000 0.288 161 P C -0.959 176.149 177.300 -0.320 0.000 1.267 161 P CA -0.502 62.223 63.100 -0.626 0.000 0.815 161 P CB 1.703 32.862 31.700 -0.902 0.000 0.989 162 R N 2.554 122.883 120.500 -0.286 0.000 2.457 162 R HA 0.550 4.888 4.340 -0.002 0.000 0.284 162 R C -0.835 175.315 176.300 -0.250 0.000 1.024 162 R CA -0.461 55.526 56.100 -0.188 0.000 1.025 162 R CB 0.286 30.448 30.300 -0.230 0.000 1.063 162 R HN 0.350 nan 8.270 nan 0.000 0.493 163 L N 3.040 124.132 121.223 -0.219 0.000 2.333 163 L HA 0.456 4.794 4.340 -0.002 0.000 0.263 163 L C -0.379 176.379 176.870 -0.187 0.000 1.014 163 L CA -0.832 53.852 54.840 -0.260 0.000 0.820 163 L CB 1.813 43.622 42.059 -0.417 0.000 1.352 163 L HN 0.579 nan 8.230 nan 0.000 0.421 164 M N 0.379 119.874 119.600 -0.174 0.000 2.238 164 M HA 0.144 4.622 4.480 -0.002 0.000 0.347 164 M C 1.339 177.575 176.300 -0.106 0.000 1.173 164 M CA 0.186 55.409 55.300 -0.128 0.000 1.147 164 M CB 0.600 33.131 32.600 -0.115 0.000 1.547 164 M HN 0.712 nan 8.290 nan 0.000 0.455 165 T N 1.025 115.540 114.554 -0.064 0.000 2.737 165 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 165 T C 1.584 176.258 174.700 -0.042 0.000 1.040 165 T CA 1.778 63.855 62.100 -0.037 0.000 1.142 165 T CB -0.097 68.763 68.868 -0.012 0.000 0.861 165 T HN 0.684 nan 8.240 nan 0.000 0.456 166 Q N 0.377 120.148 119.800 -0.049 0.000 2.079 166 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 166 Q C 1.808 177.778 176.000 -0.051 0.000 0.974 166 Q CA 1.386 57.165 55.803 -0.040 0.000 0.840 166 Q CB -0.011 28.703 28.738 -0.041 0.000 0.898 166 Q HN 0.464 nan 8.270 nan 0.000 0.430 167 D N -0.061 120.290 120.400 -0.082 0.000 2.144 167 D HA -0.155 4.484 4.640 -0.002 0.000 0.200 167 D C 1.971 178.197 176.300 -0.124 0.000 0.978 167 D CA 0.896 54.835 54.000 -0.102 0.000 0.833 167 D CB -0.370 40.344 40.800 -0.142 0.000 0.961 167 D HN 0.330 nan 8.370 nan 0.000 0.470 168 c N 1.030 119.532 118.600 -0.162 0.000 2.413 168 c HA -0.080 4.489 4.570 -0.002 0.000 0.278 168 c C 1.329 175.415 174.090 -0.006 0.000 1.224 168 c CA -0.032 56.194 56.329 -0.172 0.000 1.732 168 c CB -1.038 41.388 42.510 -0.142 0.000 2.050 168 c HN 0.163 nan 8.230 nan 0.000 0.463 169 L N 2.400 123.628 121.223 0.008 0.000 2.525 169 L HA 0.188 4.526 4.340 -0.002 0.000 0.278 169 L C -1.011 175.882 176.870 0.038 0.000 1.218 169 L CA -0.984 53.881 54.840 0.042 0.000 0.878 169 L CB -0.748 41.331 42.059 0.033 0.000 1.127 169 L HN 0.396 nan 8.230 nan 0.000 0.492 176 I N 1.660 122.353 120.570 0.205 0.000 2.287 176 I HA 0.149 4.317 4.170 -0.002 0.000 0.290 176 I C 1.322 177.512 176.117 0.121 0.000 1.069 176 I CA -0.272 61.146 61.300 0.198 0.000 1.237 176 I CB 0.556 38.638 38.000 0.135 0.000 1.418 176 I HN 0.516 nan 8.210 nan 0.000 0.481 177 T N 1.100 115.731 114.554 0.127 0.000 2.810 177 T HA 0.180 4.529 4.350 -0.002 0.000 0.277 177 T C 1.068 175.773 174.700 0.009 0.000 0.973 177 T CA -0.637 61.510 62.100 0.078 0.000 0.949 177 T CB 0.888 69.835 68.868 0.131 0.000 1.075 177 T HN 0.704 nan 8.240 nan 0.000 0.537 178 E N -0.659 119.465 120.200 -0.127 0.000 2.516 178 E HA -0.067 4.281 4.350 -0.002 0.000 0.199 178 E C 0.156 176.507 176.600 -0.415 0.000 1.069 178 E CA 0.616 56.844 56.400 -0.288 0.000 0.876 178 E CB -0.505 28.948 29.700 -0.413 0.000 0.843 178 E HN 0.765 nan 8.360 nan 0.000 0.530 179 Y N 0.747 121.049 120.300 0.003 0.000 2.571 179 Y HA 0.383 4.931 4.550 -0.004 0.000 0.275 179 Y C 0.375 176.333 175.900 0.097 0.000 1.179 179 Y CA -0.161 57.950 58.100 0.019 0.000 1.242 179 Y CB 0.131 38.515 38.460 -0.128 0.000 1.126 179 Y HN 0.002 nan 8.280 nan 0.000 0.524 180 M N -0.515 119.187 119.600 0.170 0.000 2.755 180 M HA 0.571 5.050 4.480 -0.002 0.000 0.273 180 M C -1.526 174.868 176.300 0.156 0.000 1.278 180 M CA -1.032 54.341 55.300 0.121 0.000 0.819 180 M CB 3.009 35.682 32.600 0.123 0.000 1.694 180 M HN -0.051 nan 8.290 nan 0.000 0.460 181 F N -1.618 118.342 119.950 0.017 0.000 2.693 181 F HA 0.815 5.341 4.527 -0.003 0.000 0.309 181 F C -1.684 174.102 175.800 -0.025 0.000 1.129 181 F CA -1.408 56.569 58.000 -0.040 0.000 0.948 181 F CB 0.621 39.567 39.000 -0.088 0.000 1.315 181 F HN 0.612 nan 8.300 nan 0.000 0.447 182 c N 2.074 120.766 118.600 0.152 0.000 2.364 182 c HA 0.950 5.518 4.570 -0.002 0.000 0.356 182 c C 0.161 174.352 174.090 0.168 0.000 1.201 182 c CA 0.034 56.400 56.329 0.062 0.000 2.227 182 c CB 0.557 43.017 42.510 -0.084 0.000 2.387 182 c HN 1.137 nan 8.230 nan 0.000 0.546 183 A N 1.941 124.883 122.820 0.204 0.000 2.579 183 A HA 0.609 4.928 4.320 -0.002 0.000 0.288 183 A C -1.337 176.418 177.584 0.284 0.000 1.079 183 A CA -0.429 51.708 52.037 0.166 0.000 0.889 183 A CB 0.069 19.144 19.000 0.124 0.000 1.439 183 A HN 0.731 nan 8.150 nan 0.000 0.399 184 Y N 0.963 121.422 120.300 0.266 0.000 2.354 184 Y HA 0.452 5.001 4.550 -0.002 0.000 0.322 184 Y C 1.643 177.306 175.900 -0.394 0.000 1.253 184 Y CA 0.191 58.349 58.100 0.097 0.000 1.272 184 Y CB 1.616 40.130 38.460 0.089 0.000 1.255 184 Y HN 0.702 nan 8.280 nan 0.000 0.500 185 S N -1.495 113.977 115.700 -0.379 0.000 2.540 185 S HA -0.041 4.428 4.470 -0.002 0.000 0.218 185 S C 0.622 175.116 174.600 -0.177 0.000 0.977 185 S CA 0.100 57.972 58.200 -0.546 0.000 0.918 185 S CB -0.223 62.575 63.200 -0.670 0.000 0.806 185 S HN 0.786 nan 8.310 nan 0.000 0.496 186 D N 1.861 122.239 120.400 -0.037 0.000 2.340 186 D HA 0.141 4.779 4.640 -0.002 0.000 0.220 186 D C 1.069 177.356 176.300 -0.022 0.000 1.039 186 D CA 0.464 54.456 54.000 -0.013 0.000 0.866 186 D CB -0.812 39.999 40.800 0.019 0.000 0.913 186 D HN 0.532 nan 8.370 nan 0.000 0.523 187 G N 1.668 110.453 108.800 -0.026 0.000 2.415 187 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.283 187 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.283 187 G C -0.255 174.637 174.900 -0.014 0.000 1.014 187 G CA -0.085 45.007 45.100 -0.013 0.000 1.323 187 G HN 0.402 nan 8.290 nan 0.000 0.502 188 K N 0.773 121.162 120.400 -0.018 0.000 2.550 188 K HA 0.317 4.636 4.320 -0.002 0.000 0.280 188 K C 0.307 177.024 176.600 0.196 0.000 0.987 188 K CA 1.050 57.375 56.287 0.063 0.000 1.048 188 K CB 0.458 32.956 32.500 -0.005 0.000 0.879 188 K HN 0.617 nan 8.250 nan 0.000 0.491 189 D N 0.052 120.552 120.400 0.167 0.000 2.807 189 D HA 0.068 4.706 4.640 -0.002 0.000 0.279 189 D C -1.184 175.206 176.300 0.149 0.000 1.247 189 D CA -0.396 53.715 54.000 0.185 0.000 0.749 189 D CB 0.734 41.610 40.800 0.126 0.000 1.264 189 D HN 0.369 nan 8.370 nan 0.000 0.421 190 S N -0.207 115.588 115.700 0.159 0.000 2.681 190 S HA 0.775 5.243 4.470 -0.002 0.000 0.270 190 S C 0.058 174.691 174.600 0.056 0.000 1.209 190 S CA -0.508 57.764 58.200 0.120 0.000 0.988 190 S CB 1.460 64.749 63.200 0.149 0.000 1.006 190 S HN 0.777 nan 8.310 nan 0.000 0.558 191 c N -0.203 118.426 118.600 0.049 0.000 3.316 191 c HA 0.540 5.108 4.570 -0.002 0.000 0.360 191 c C -1.015 173.101 174.090 0.044 0.000 1.560 191 c CA -0.872 55.477 56.329 0.035 0.000 1.229 191 c CB 0.887 43.419 42.510 0.037 0.000 1.823 191 c HN 1.037 nan 8.230 nan 0.000 0.440 192 K N 1.054 121.479 120.400 0.040 0.000 2.524 192 K HA 0.372 4.691 4.320 -0.002 0.000 0.279 192 K C 1.057 177.695 176.600 0.062 0.000 0.993 192 K CA 1.469 57.787 56.287 0.052 0.000 1.030 192 K CB 0.048 32.571 32.500 0.038 0.000 0.891 192 K HN 1.301 nan 8.250 nan 0.000 0.488 193 G N 2.569 111.412 108.800 0.072 0.000 2.258 193 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.233 193 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.233 193 G C 0.478 175.444 174.900 0.109 0.000 1.006 193 G CA 0.173 45.322 45.100 0.082 0.000 0.620 193 G HN 0.696 nan 8.290 nan 0.000 0.511 194 D N 1.066 121.526 120.400 0.100 0.000 2.354 194 D HA 0.208 4.846 4.640 -0.002 0.000 0.209 194 D C 1.277 177.640 176.300 0.104 0.000 1.015 194 D CA 0.665 54.731 54.000 0.110 0.000 0.867 194 D CB 0.141 40.999 40.800 0.096 0.000 0.933 194 D HN 0.353 nan 8.370 nan 0.000 0.520 195 S N -0.246 115.509 115.700 0.092 0.000 2.593 195 S HA 0.258 4.726 4.470 -0.002 0.000 0.300 195 S C 1.556 176.168 174.600 0.019 0.000 1.267 195 S CA 0.912 59.163 58.200 0.085 0.000 1.065 195 S CB 0.759 64.049 63.200 0.149 0.000 0.807 195 S HN 0.494 nan 8.310 nan 0.000 0.499 196 G N 2.320 111.139 108.800 0.030 0.000 2.217 196 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.246 196 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.246 196 G C 0.431 175.406 174.900 0.124 0.000 0.990 196 G CA -0.083 45.040 45.100 0.039 0.000 0.627 196 G HN 1.135 nan 8.290 nan 0.000 0.522 197 G N 0.922 109.811 108.800 0.148 0.000 2.634 197 G HA2 0.564 4.523 3.960 -0.002 0.000 0.255 197 G HA3 0.564 4.523 3.960 -0.002 0.000 0.255 197 G C -1.745 173.291 174.900 0.226 0.000 1.205 197 G CA -0.137 45.074 45.100 0.186 0.000 0.884 197 G HN 0.365 nan 8.290 nan 0.000 0.549 198 P HA 0.124 nan 4.420 nan 0.000 0.278 198 P C -0.990 176.480 177.300 0.283 0.000 1.238 198 P CA -0.147 63.104 63.100 0.252 0.000 0.794 198 P CB 1.254 33.099 31.700 0.242 0.000 0.955 199 H N 1.998 121.182 119.070 0.190 0.000 2.786 199 H HA 0.537 5.091 4.556 -0.003 0.000 0.284 199 H C -1.446 173.986 175.328 0.173 0.000 1.104 199 H CA -0.596 55.542 56.048 0.150 0.000 1.339 199 H CB 0.693 30.519 29.762 0.107 0.000 1.427 199 H HN 0.432 nan 8.280 nan 0.000 0.497 200 A N 4.281 127.132 122.820 0.051 0.000 2.292 200 A HA 0.529 4.848 4.320 -0.002 0.000 0.319 200 A C -0.254 177.526 177.584 0.328 0.000 1.206 200 A CA -0.573 51.575 52.037 0.185 0.000 0.835 200 A CB 0.757 19.854 19.000 0.162 0.000 1.164 200 A HN 0.646 nan 8.150 nan 0.000 0.505 201 T N 2.732 117.494 114.554 0.348 0.000 2.792 201 T HA 0.352 4.700 4.350 -0.002 0.000 0.280 201 T C -0.432 174.368 174.700 0.166 0.000 0.990 201 T CA -0.225 62.023 62.100 0.247 0.000 0.960 201 T CB 0.573 69.513 68.868 0.119 0.000 0.939 201 T HN 0.698 nan 8.240 nan 0.000 0.439 202 H N 2.825 121.679 119.070 -0.360 0.000 2.502 202 H HA 0.393 4.949 4.556 -0.001 0.000 0.327 202 H C -1.721 173.501 175.328 -0.177 0.000 1.099 202 H CA -0.374 55.207 56.048 -0.779 0.000 1.323 202 H CB 0.744 29.486 29.762 -1.701 0.000 1.450 202 H HN 0.678 nan 8.280 nan 0.000 0.502 203 Y N 5.165 125.059 120.300 -0.676 0.000 2.330 203 Y HA 0.195 4.744 4.550 -0.002 0.000 0.324 203 Y C -0.095 175.589 175.900 -0.360 0.000 1.093 203 Y CA -0.836 57.069 58.100 -0.324 0.000 1.103 203 Y CB 0.634 39.071 38.460 -0.037 0.000 1.183 203 Y HN 0.900 nan 8.280 nan 0.000 0.433 204 R N 4.276 124.303 120.500 -0.788 0.000 3.322 204 R HA -0.222 4.116 4.340 -0.002 0.000 0.253 204 R C 0.927 177.038 176.300 -0.316 0.000 0.987 204 R CA 1.215 57.009 56.100 -0.511 0.000 0.666 204 R CB -1.790 28.189 30.300 -0.534 0.000 1.072 204 R HN 1.542 nan 8.270 nan 0.000 0.447 205 G N -1.472 107.097 108.800 -0.385 0.000 2.159 205 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.256 205 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.256 205 G C 0.119 174.953 174.900 -0.109 0.000 0.977 205 G CA 0.598 45.668 45.100 -0.050 0.000 0.652 205 G HN 0.449 nan 8.290 nan 0.000 0.531 206 T N -0.558 113.782 114.554 -0.357 0.000 2.912 206 T HA 0.559 4.907 4.350 -0.002 0.000 0.299 206 T C -0.967 173.510 174.700 -0.373 0.000 1.052 206 T CA -0.488 61.489 62.100 -0.205 0.000 0.996 206 T CB 1.533 70.307 68.868 -0.157 0.000 1.070 206 T HN 0.321 nan 8.240 nan 0.000 0.465 207 W N 1.869 122.993 121.300 -0.293 0.000 2.496 207 W HA 0.680 5.338 4.660 -0.003 0.000 0.327 207 W C -0.880 175.255 176.519 -0.640 0.000 1.086 207 W CA -0.530 56.647 57.345 -0.280 0.000 1.222 207 W CB 0.763 30.082 29.460 -0.235 0.000 1.304 207 W HN 0.563 nan 8.180 nan 0.000 0.547 208 Y N 2.061 122.421 120.300 0.100 0.000 2.536 208 Y HA 0.475 5.024 4.550 -0.003 0.000 0.347 208 Y C -0.433 175.487 175.900 0.033 0.000 1.000 208 Y CA -1.545 56.582 58.100 0.044 0.000 1.051 208 Y CB 1.210 39.740 38.460 0.116 0.000 1.259 208 Y HN 0.124 nan 8.280 nan 0.000 0.468 209 L N 2.281 123.610 121.223 0.177 0.000 2.315 209 L HA 0.338 4.677 4.340 -0.002 0.000 0.283 209 L C 0.781 177.788 176.870 0.228 0.000 1.089 209 L CA 0.604 55.542 54.840 0.164 0.000 0.833 209 L CB 0.317 42.455 42.059 0.131 0.000 1.170 209 L HN 0.915 nan 8.230 nan 0.000 0.442 210 T N 0.592 115.318 114.554 0.287 0.000 2.955 210 T HA 0.546 4.894 4.350 -0.002 0.000 0.251 210 T C 0.613 175.537 174.700 0.373 0.000 1.002 210 T CA 0.252 62.515 62.100 0.272 0.000 0.970 210 T CB 0.305 69.301 68.868 0.214 0.000 1.091 210 T HN 0.688 nan 8.240 nan 0.000 0.495 211 G N 0.446 109.507 108.800 0.435 0.000 2.695 211 G HA2 0.687 4.646 3.960 -0.002 0.000 0.290 211 G HA3 0.687 4.646 3.960 -0.002 0.000 0.290 211 G C -1.979 173.114 174.900 0.323 0.000 1.410 211 G CA -1.027 44.285 45.100 0.353 0.000 0.844 211 G HN 0.340 nan 8.290 nan 0.000 0.478 212 I N 0.555 121.278 120.570 0.254 0.000 2.466 212 I HA 0.264 4.433 4.170 -0.002 0.000 0.289 212 I C -0.020 176.226 176.117 0.214 0.000 1.026 212 I CA -1.080 60.359 61.300 0.231 0.000 1.078 212 I CB 2.381 40.462 38.000 0.134 0.000 1.249 212 I HN 0.158 nan 8.210 nan 0.000 0.429 213 V N 5.097 125.149 119.914 0.230 0.000 2.475 213 V HA -0.054 4.065 4.120 -0.002 0.000 0.292 213 V C 0.885 176.963 176.094 -0.028 0.000 1.003 213 V CA 0.837 63.144 62.300 0.011 0.000 1.120 213 V CB 0.626 32.509 31.823 0.101 0.000 0.937 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.330 120.925 115.700 -0.175 0.000 2.942 214 S HA 0.351 4.819 4.470 -0.002 0.000 0.220 214 S C 0.091 174.782 174.600 0.153 0.000 0.945 214 S CA 0.120 58.373 58.200 0.089 0.000 0.851 214 S CB 0.498 63.777 63.200 0.131 0.000 0.820 214 S HN 0.879 nan 8.310 nan 0.000 0.624 215 W N -0.127 121.037 121.300 -0.228 0.000 2.871 215 W HA 0.633 5.291 4.660 -0.003 0.000 0.416 215 W C -0.570 175.835 176.519 -0.190 0.000 1.108 215 W CA -0.435 56.787 57.345 -0.204 0.000 1.179 215 W CB 0.319 29.663 29.460 -0.193 0.000 1.479 215 W HN 0.716 nan 8.180 nan 0.000 0.598 216 G N 0.481 109.308 108.800 0.044 0.000 2.376 216 G HA2 0.233 4.192 3.960 -0.002 0.000 0.302 216 G HA3 0.233 4.192 3.960 -0.002 0.000 0.302 216 G C -1.282 173.627 174.900 0.015 0.000 1.586 216 G CA -0.977 44.013 45.100 -0.182 0.000 0.907 216 G HN 0.455 nan 8.290 nan 0.000 0.655 220 c N 1.377 119.971 118.600 -0.010 0.000 3.158 220 c HA 0.779 5.348 4.570 -0.002 0.000 0.228 220 c C -0.193 173.904 174.090 0.012 0.000 2.110 220 c CA -0.199 56.132 56.329 0.003 0.000 1.407 220 c CB -0.807 41.710 42.510 0.012 0.000 2.635 220 c HN 0.769 nan 8.230 nan 0.000 0.509 221 T N 0.173 114.741 114.554 0.022 0.000 3.709 221 T HA 0.169 4.517 4.350 -0.002 0.000 0.378 221 T C -0.340 174.393 174.700 0.056 0.000 1.352 221 T CA -0.485 61.647 62.100 0.053 0.000 1.144 221 T CB 1.120 70.034 68.868 0.076 0.000 1.289 221 T HN -0.014 nan 8.240 nan 0.000 0.476 222 V N 2.480 122.408 119.914 0.024 0.000 2.720 222 V HA 0.335 4.454 4.120 -0.002 0.000 0.307 222 V C 1.656 177.698 176.094 -0.087 0.000 1.071 222 V CA 1.684 63.963 62.300 -0.034 0.000 1.199 222 V CB 0.293 32.103 31.823 -0.021 0.000 0.900 222 V HN 1.467 nan 8.190 nan 0.000 0.494 223 G N 3.111 111.787 108.800 -0.208 0.000 2.143 223 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.248 223 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.248 223 G C 0.001 174.536 174.900 -0.608 0.000 0.991 223 G CA 0.219 45.113 45.100 -0.344 0.000 0.689 223 G HN 0.849 nan 8.290 nan 0.000 0.522 224 H N -1.583 117.310 119.070 -0.296 0.000 2.961 224 H HA 0.666 5.221 4.556 -0.002 0.000 0.371 224 H C -0.853 174.195 175.328 -0.466 0.000 1.190 224 H CA -0.707 55.194 56.048 -0.244 0.000 1.138 224 H CB 1.569 31.272 29.762 -0.099 0.000 1.816 224 H HN 0.062 nan 8.280 nan 0.000 0.551 225 F N -0.461 119.546 119.950 0.095 0.000 2.579 225 F HA 0.467 4.992 4.527 -0.002 0.000 0.324 225 F C 1.180 176.938 175.800 -0.069 0.000 1.058 225 F CA -0.728 57.288 58.000 0.027 0.000 0.944 225 F CB 1.517 40.517 39.000 -0.001 0.000 1.245 225 F HN 0.557 nan 8.300 nan 0.000 0.477 226 G N 0.687 109.584 108.800 0.161 0.000 2.483 226 G HA2 0.475 4.434 3.960 -0.002 0.000 0.248 226 G HA3 0.475 4.434 3.960 -0.002 0.000 0.248 226 G C -1.186 173.552 174.900 -0.270 0.000 1.248 226 G CA -0.359 44.687 45.100 -0.090 0.000 0.838 226 G HN 0.450 nan 8.290 nan 0.000 0.566 227 V N 1.989 121.444 119.914 -0.766 0.000 2.459 227 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 227 V C -0.939 174.577 176.094 -0.964 0.000 1.029 227 V CA -0.625 61.154 62.300 -0.869 0.000 0.874 227 V CB 0.952 31.823 31.823 -1.587 0.000 0.985 227 V HN 0.626 nan 8.190 nan 0.000 0.438 228 Y N 0.720 120.610 120.300 -0.684 0.000 2.499 228 Y HA 0.503 5.051 4.550 -0.003 0.000 0.347 228 Y C 0.758 176.315 175.900 -0.572 0.000 0.987 228 Y CA -0.950 56.740 58.100 -0.683 0.000 1.044 228 Y CB 1.790 39.595 38.460 -1.091 0.000 1.245 228 Y HN 0.528 nan 8.280 nan 0.000 0.461 229 T N 2.709 117.202 114.554 -0.102 0.000 2.870 229 T HA 0.133 4.482 4.350 -0.002 0.000 0.300 229 T C 0.292 175.092 174.700 0.167 0.000 0.989 229 T CA -0.483 61.650 62.100 0.055 0.000 1.139 229 T CB 0.098 69.008 68.868 0.070 0.000 0.920 229 T HN 0.409 nan 8.240 nan 0.000 0.537 230 R N 3.769 124.457 120.500 0.313 0.000 2.429 230 R HA 0.179 4.518 4.340 -0.002 0.000 0.302 230 R C 1.010 177.565 176.300 0.424 0.000 1.268 230 R CA -0.247 56.118 56.100 0.441 0.000 1.090 230 R CB -0.371 30.135 30.300 0.344 0.000 1.102 230 R HN 0.534 nan 8.270 nan 0.000 0.522 231 V N 2.345 122.496 119.914 0.395 0.000 2.453 231 V HA -0.317 3.802 4.120 -0.002 0.000 0.252 231 V C 2.259 178.560 176.094 0.345 0.000 1.068 231 V CA 2.243 64.781 62.300 0.397 0.000 1.070 231 V CB -0.469 31.533 31.823 0.298 0.000 0.664 231 V HN 0.859 nan 8.190 nan 0.000 0.461 232 S N -0.221 115.609 115.700 0.217 0.000 2.419 232 S HA -0.285 4.184 4.470 -0.002 0.000 0.235 232 S C 1.785 176.452 174.600 0.112 0.000 1.019 232 S CA 1.279 59.555 58.200 0.126 0.000 0.982 232 S CB -0.441 62.778 63.200 0.030 0.000 0.789 232 S HN 0.653 nan 8.310 nan 0.000 0.490 233 Q N -0.163 119.685 119.800 0.079 0.000 2.436 233 Q HA 0.045 4.384 4.340 -0.002 0.000 0.209 233 Q C 0.517 176.433 176.000 -0.140 0.000 0.965 233 Q CA 0.902 56.668 55.803 -0.062 0.000 0.910 233 Q CB -0.220 28.434 28.738 -0.140 0.000 0.980 233 Q HN 0.864 nan 8.270 nan 0.000 0.491 234 Y N -1.044 119.445 120.300 0.315 0.000 2.531 234 Y HA 0.112 4.661 4.550 -0.002 0.000 0.249 234 Y C 1.764 177.892 175.900 0.380 0.000 1.168 234 Y CA -0.469 57.864 58.100 0.388 0.000 1.226 234 Y CB 0.346 38.959 38.460 0.256 0.000 1.177 234 Y HN -0.045 nan 8.280 nan 0.000 0.527 235 I N 0.549 121.329 120.570 0.349 0.000 2.118 235 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 235 I C 1.855 178.104 176.117 0.220 0.000 1.070 235 I CA 1.699 63.150 61.300 0.250 0.000 1.327 235 I CB -1.039 37.062 38.000 0.168 0.000 1.034 235 I HN 0.249 nan 8.210 nan 0.000 0.405 236 E N -0.330 119.996 120.200 0.210 0.000 2.077 236 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 236 E C 1.950 178.673 176.600 0.204 0.000 0.989 236 E CA 1.429 57.924 56.400 0.158 0.000 0.800 236 E CB -0.442 29.330 29.700 0.119 0.000 0.746 236 E HN 0.559 nan 8.360 nan 0.000 0.452 237 W N 1.005 122.395 121.300 0.150 0.000 2.335 237 W HA -0.179 4.479 4.660 -0.003 0.000 0.311 237 W C 1.564 178.139 176.519 0.095 0.000 1.213 237 W CA 1.564 59.020 57.345 0.186 0.000 1.274 237 W CB -0.327 29.398 29.460 0.442 0.000 1.148 237 W HN 0.015 nan 8.180 nan 0.000 0.498 238 L N 0.222 121.571 121.223 0.210 0.000 2.017 238 L HA -0.279 4.059 4.340 -0.002 0.000 0.208 238 L C 2.856 179.575 176.870 -0.252 0.000 1.073 238 L CA 1.308 56.086 54.840 -0.103 0.000 0.745 238 L CB -1.190 40.926 42.059 0.095 0.000 0.894 238 L HN 0.024 nan 8.230 nan 0.000 0.432 239 Q N 0.211 119.945 119.800 -0.110 0.000 2.084 239 Q HA -0.254 4.084 4.340 -0.002 0.000 0.202 239 Q C 2.171 178.062 176.000 -0.181 0.000 0.978 239 Q CA 1.555 57.276 55.803 -0.136 0.000 0.844 239 Q CB -0.273 28.441 28.738 -0.041 0.000 0.898 239 Q HN 0.466 nan 8.270 nan 0.000 0.426 240 K N 0.648 120.951 120.400 -0.161 0.000 2.057 240 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 240 K C 2.199 178.651 176.600 -0.248 0.000 1.049 240 K CA 0.735 56.925 56.287 -0.162 0.000 0.931 240 K CB -0.069 32.359 32.500 -0.121 0.000 0.714 240 K HN 0.110 nan 8.250 nan 0.000 0.440 241 L N 0.488 121.468 121.223 -0.404 0.000 2.093 241 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 241 L C 2.473 179.042 176.870 -0.501 0.000 1.085 241 L CA 1.050 55.607 54.840 -0.470 0.000 0.755 241 L CB -0.232 41.405 42.059 -0.702 0.000 0.904 241 L HN 0.282 nan 8.230 nan 0.000 0.435 242 M N -1.010 118.191 119.600 -0.666 0.000 2.549 242 M HA -0.112 4.366 4.480 -0.002 0.000 0.260 242 M C 1.683 177.877 176.300 -0.177 0.000 1.076 242 M CA 1.241 56.083 55.300 -0.763 0.000 1.090 242 M CB -0.159 31.879 32.600 -0.937 0.000 1.418 242 M HN 0.163 nan 8.290 nan 0.000 0.486 243 R N -0.122 120.294 120.500 -0.139 0.000 2.334 243 R HA 0.103 4.441 4.340 -0.002 0.000 0.216 243 R C 0.693 176.990 176.300 -0.006 0.000 0.905 243 R CA -0.028 56.051 56.100 -0.036 0.000 1.064 243 R CB 0.334 30.605 30.300 -0.049 0.000 1.046 243 R HN 0.268 nan 8.270 nan 0.000 0.508 244 S N 0.224 115.916 115.700 -0.013 0.000 2.646 244 S HA 0.270 4.738 4.470 -0.002 0.000 0.276 244 S C 0.049 174.689 174.600 0.066 0.000 1.222 244 S CA -0.930 57.274 58.200 0.008 0.000 1.014 244 S CB 1.986 65.167 63.200 -0.032 0.000 0.991 244 S HN -0.089 nan 8.310 nan 0.000 0.533 245 E N 1.652 121.877 120.200 0.043 0.000 2.343 245 E HA 0.375 4.723 4.350 -0.002 0.000 0.269 245 E C -2.224 174.405 176.600 0.047 0.000 1.047 245 E CA -1.823 54.605 56.400 0.046 0.000 0.874 245 E CB 0.072 29.786 29.700 0.023 0.000 1.033 245 E HN 0.508 nan 8.360 nan 0.000 0.409 246 P HA 0.151 nan 4.420 nan 0.000 0.269 246 P C -0.496 176.809 177.300 0.009 0.000 1.215 246 P CA 0.171 63.287 63.100 0.026 0.000 0.780 246 P CB 0.652 32.353 31.700 0.002 0.000 0.898 247 R N 1.973 122.471 120.500 -0.004 0.000 2.807 247 R HA 0.493 4.831 4.340 -0.002 0.000 0.276 247 R C -2.482 173.802 176.300 -0.027 0.000 0.979 247 R CA -2.009 54.083 56.100 -0.014 0.000 0.928 247 R CB 0.832 31.122 30.300 -0.018 0.000 1.191 247 R HN 0.317 nan 8.270 nan 0.000 0.471 248 P HA 0.058 nan 4.420 nan 0.000 0.265 248 P C -0.410 176.859 177.300 -0.052 0.000 1.187 248 P CA 0.724 63.806 63.100 -0.029 0.000 0.766 248 P CB 0.509 32.197 31.700 -0.020 0.000 0.820 249 G N 1.014 109.777 108.800 -0.062 0.000 3.307 249 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.686 249 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.686 249 G C 0.565 175.366 174.900 -0.165 0.000 0.983 249 G CA -0.515 44.523 45.100 -0.105 0.000 0.804 249 G HN 0.305 nan 8.290 nan 0.000 0.531 250 V N 3.473 123.260 119.914 -0.212 0.000 2.233 250 V HA -0.112 4.006 4.120 -0.002 0.000 0.247 250 V C 2.037 177.854 176.094 -0.462 0.000 1.050 250 V CA 2.180 64.317 62.300 -0.271 0.000 1.010 250 V CB -0.653 31.059 31.823 -0.184 0.000 0.637 250 V HN 1.036 nan 8.190 nan 0.000 0.444 251 L N 1.076 121.810 121.223 -0.814 0.000 2.455 251 L HA 0.399 4.738 4.340 -0.002 0.000 0.272 251 L C -0.602 176.031 176.870 -0.395 0.000 1.174 251 L CA 0.391 54.731 54.840 -0.834 0.000 0.869 251 L CB 0.718 42.090 42.059 -1.145 0.000 1.130 251 L HN 0.244 nan 8.230 nan 0.000 0.474 252 L N 5.774 126.838 121.223 -0.265 0.000 2.476 252 L HA 0.536 4.875 4.340 -0.002 0.000 0.269 252 L C -0.873 175.973 176.870 -0.040 0.000 0.965 252 L CA -0.330 54.436 54.840 -0.123 0.000 0.845 252 L CB 1.505 43.513 42.059 -0.086 0.000 1.259 252 L HN 0.632 nan 8.230 nan 0.000 0.403 253 R N 3.919 124.421 120.500 0.004 0.000 2.229 253 R HA 0.822 5.161 4.340 -0.002 0.000 0.328 253 R C -0.679 175.690 176.300 0.116 0.000 1.009 253 R CA -0.406 55.741 56.100 0.080 0.000 0.864 253 R CB 1.505 31.847 30.300 0.071 0.000 1.085 253 R HN 0.763 nan 8.270 nan 0.000 0.453 254 A N 5.331 128.286 122.820 0.226 0.000 2.330 254 A HA 0.568 4.887 4.320 -0.002 0.000 0.327 254 A C -2.417 175.401 177.584 0.390 0.000 1.155 254 A CA -2.107 50.089 52.037 0.265 0.000 0.803 254 A CB 1.038 20.173 19.000 0.225 0.000 1.208 254 A HN 0.407 nan 8.150 nan 0.000 0.477 255 P HA 0.243 nan 4.420 nan 0.000 0.266 255 P C -1.029 176.513 177.300 0.404 0.000 1.195 255 P CA 0.582 63.833 63.100 0.251 0.000 0.768 255 P CB 0.143 31.929 31.700 0.144 0.000 0.838 256 F N 3.666 123.658 119.950 0.069 0.000 2.561 256 F HA 0.516 5.043 4.527 0.000 0.000 0.313 256 F C -2.345 173.414 175.800 -0.068 0.000 1.126 256 F CA -2.514 55.458 58.000 -0.047 0.000 0.918 256 F CB 0.812 39.584 39.000 -0.380 0.000 1.199 256 F HN 0.278 nan 8.300 nan 0.000 0.444 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.471 63.100 -1.048 0.000 0.800 257 P CB 0.000 31.316 31.700 -0.640 0.000 0.726