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 1q9t_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP RDC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.078 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 V N 4.187 123.981 119.914 -0.200 0.000 2.530 2 V HA 0.399 4.519 4.120 0.000 0.000 0.282 2 V C -0.087 175.885 176.094 -0.204 0.000 1.048 2 V CA -0.121 61.996 62.300 -0.305 0.000 0.997 2 V CB 1.113 32.316 31.823 -1.034 0.000 0.987 2 V HN 0.440 nan 8.190 nan 0.000 0.477 3 K N 5.746 126.110 120.400 -0.060 0.000 2.443 3 K HA 0.644 4.964 4.320 0.000 0.000 0.252 3 K C -1.322 175.298 176.600 0.035 0.000 0.933 3 K CA -0.461 55.815 56.287 -0.018 0.000 0.792 3 K CB 2.689 35.178 32.500 -0.017 0.000 1.185 3 K HN 0.484 nan 8.250 nan 0.000 0.425 4 L N 2.501 123.750 121.223 0.043 0.000 2.376 4 L HA 0.539 4.879 4.340 0.000 0.000 0.275 4 L C -0.814 176.088 176.870 0.053 0.000 0.987 4 L CA -1.204 53.669 54.840 0.056 0.000 0.828 4 L CB 2.071 44.173 42.059 0.072 0.000 1.249 4 L HN 0.180 nan 8.230 nan 0.000 0.409 5 V N 2.360 122.290 119.914 0.027 0.000 2.488 5 V HA 0.289 4.409 4.120 0.000 0.000 0.293 5 V C -0.394 175.726 176.094 0.043 0.000 1.027 5 V CA -0.751 61.572 62.300 0.038 0.000 0.862 5 V CB 1.928 33.761 31.823 0.015 0.000 1.008 5 V HN 0.680 nan 8.190 nan 0.000 0.428 6 E N 2.047 122.298 120.200 0.086 0.000 2.319 6 E HA 0.781 5.131 4.350 0.000 0.000 0.268 6 E C -0.273 176.383 176.600 0.093 0.000 1.050 6 E CA -0.108 56.372 56.400 0.134 0.000 0.878 6 E CB 1.396 31.229 29.700 0.222 0.000 1.066 6 E HN 0.674 nan 8.360 nan 0.000 0.406 7 S N -0.398 115.360 115.700 0.097 0.000 2.596 7 S HA 0.686 5.156 4.470 0.000 0.000 0.270 7 S C 0.346 174.964 174.600 0.029 0.000 1.155 7 S CA -0.350 57.877 58.200 0.045 0.000 0.827 7 S CB 1.833 65.050 63.200 0.027 0.000 1.130 7 S HN 0.791 nan 8.310 nan 0.000 0.467 8 G N 0.242 109.035 108.800 -0.011 0.000 2.238 8 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 8 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 8 G C 0.471 175.320 174.900 -0.085 0.000 0.996 8 G CA -0.093 44.980 45.100 -0.046 0.000 0.632 8 G HN 1.216 nan 8.290 nan 0.000 0.503 9 G N 0.199 108.954 108.800 -0.074 0.000 2.554 9 G HA2 0.677 4.637 3.960 0.000 0.000 0.238 9 G HA3 0.677 4.637 3.960 0.000 0.000 0.238 9 G C 0.622 175.473 174.900 -0.082 0.000 1.259 9 G CA 1.208 46.255 45.100 -0.088 0.000 0.843 9 G HN 1.720 nan 8.290 nan 0.000 0.582 10 G N -0.321 108.428 108.800 -0.084 0.000 2.336 10 G HA2 0.456 4.416 3.960 0.000 0.000 0.286 10 G HA3 0.456 4.416 3.960 0.000 0.000 0.286 10 G C -1.627 173.237 174.900 -0.061 0.000 1.269 10 G CA -0.624 44.428 45.100 -0.080 0.000 0.873 10 G HN 1.114 nan 8.290 nan 0.000 0.494 11 L N 0.577 121.775 121.223 -0.041 0.000 2.305 11 L HA 0.842 5.182 4.340 0.000 0.000 0.281 11 L C -0.086 176.793 176.870 0.014 0.000 1.085 11 L CA -0.637 54.209 54.840 0.008 0.000 0.813 11 L CB 1.275 43.370 42.059 0.059 0.000 1.157 11 L HN 1.003 nan 8.230 nan 0.000 0.436 12 V N 5.313 125.244 119.914 0.029 0.000 3.012 12 V HA 0.463 4.583 4.120 0.000 0.000 0.307 12 V C -0.626 175.492 176.094 0.039 0.000 1.166 12 V CA -0.562 61.746 62.300 0.013 0.000 0.974 12 V CB 2.326 34.132 31.823 -0.028 0.000 1.040 12 V HN 0.922 nan 8.190 nan 0.000 0.428 13 Q N 1.926 121.744 119.800 0.031 0.000 2.312 13 Q HA 0.411 4.751 4.340 0.000 0.000 0.236 13 Q C 0.119 176.137 176.000 0.030 0.000 0.965 13 Q CA -0.195 55.630 55.803 0.038 0.000 0.894 13 Q CB 1.420 30.175 28.738 0.028 0.000 1.225 13 Q HN 0.844 nan 8.270 nan 0.000 0.478 14 S N -0.230 115.491 115.700 0.035 0.000 2.546 14 S HA 0.221 4.691 4.470 0.000 0.000 0.290 14 S C 1.021 175.634 174.600 0.021 0.000 1.290 14 S CA 1.106 59.325 58.200 0.033 0.000 1.069 14 S CB -0.302 62.918 63.200 0.032 0.000 0.846 14 S HN 0.868 nan 8.310 nan 0.000 0.495 15 G N 3.204 112.016 108.800 0.021 0.000 2.217 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 15 G C 0.587 175.488 174.900 0.003 0.000 0.990 15 G CA 0.222 45.329 45.100 0.013 0.000 0.627 15 G HN 1.233 nan 8.290 nan 0.000 0.522 16 G N -0.352 108.447 108.800 -0.002 0.000 2.563 16 G HA2 0.602 4.562 3.960 0.000 0.000 0.283 16 G HA3 0.602 4.562 3.960 0.000 0.000 0.283 16 G C 0.066 174.944 174.900 -0.038 0.000 1.309 16 G CA 0.791 45.880 45.100 -0.019 0.000 1.022 16 G HN 0.920 nan 8.290 nan 0.000 0.501 17 S N -1.699 113.964 115.700 -0.061 0.000 2.638 17 S HA 0.752 5.222 4.470 0.000 0.000 0.302 17 S C -1.259 173.262 174.600 -0.132 0.000 1.096 17 S CA -0.383 57.757 58.200 -0.101 0.000 0.953 17 S CB 1.829 64.972 63.200 -0.094 0.000 1.107 17 S HN 0.645 nan 8.310 nan 0.000 0.503 18 L N 1.566 122.671 121.223 -0.197 0.000 2.592 18 L HA 0.550 4.890 4.340 0.000 0.000 0.258 18 L C -1.214 175.485 176.870 -0.285 0.000 0.926 18 L CA -0.245 54.464 54.840 -0.219 0.000 0.885 18 L CB 1.867 43.782 42.059 -0.241 0.000 1.380 18 L HN 0.723 nan 8.230 nan 0.000 0.415 19 R N 3.580 123.945 120.500 -0.224 0.000 2.494 19 R HA 0.830 5.170 4.340 0.000 0.000 0.305 19 R C -1.675 174.519 176.300 -0.177 0.000 0.959 19 R CA -0.609 55.360 56.100 -0.219 0.000 0.864 19 R CB 1.203 31.416 30.300 -0.145 0.000 1.159 19 R HN 0.582 nan 8.270 nan 0.000 0.446 20 L N 2.188 123.268 121.223 -0.238 0.000 2.334 20 L HA 0.563 4.903 4.340 0.000 0.000 0.270 20 L C -0.103 176.834 176.870 0.111 0.000 1.018 20 L CA -0.200 54.549 54.840 -0.152 0.000 0.811 20 L CB 1.860 43.674 42.059 -0.408 0.000 1.271 20 L HN 0.836 nan 8.230 nan 0.000 0.443 21 S N -0.403 115.421 115.700 0.205 0.000 2.599 21 S HA 0.742 5.212 4.470 0.000 0.000 0.287 21 S C -0.992 173.727 174.600 0.199 0.000 1.105 21 S CA -0.826 57.477 58.200 0.172 0.000 0.899 21 S CB 1.758 65.003 63.200 0.075 0.000 1.100 21 S HN 0.786 nan 8.310 nan 0.000 0.482 22 c N 2.424 121.034 118.600 0.016 0.000 2.571 22 c HA 0.800 5.370 4.570 0.000 0.000 0.343 22 c C 0.139 174.143 174.090 -0.144 0.000 1.082 22 c CA -0.004 56.301 56.329 -0.041 0.000 1.339 22 c CB -0.502 41.899 42.510 -0.181 0.000 1.893 22 c HN 1.245 nan 8.230 nan 0.000 0.445 23 A N 4.911 127.660 122.820 -0.118 0.000 2.328 23 A HA 0.782 5.102 4.320 0.000 0.000 0.284 23 A C 0.479 177.987 177.584 -0.127 0.000 1.160 23 A CA 0.291 52.229 52.037 -0.164 0.000 0.818 23 A CB 0.533 19.459 19.000 -0.123 0.000 1.087 23 A HN 1.375 nan 8.150 nan 0.000 0.504 24 T N -0.504 113.934 114.554 -0.195 0.000 2.930 24 T HA 0.863 5.213 4.350 0.000 0.000 0.290 24 T C -0.289 174.282 174.700 -0.214 0.000 1.052 24 T CA 0.032 62.065 62.100 -0.112 0.000 1.017 24 T CB 1.534 70.410 68.868 0.012 0.000 1.137 24 T HN 1.972 nan 8.240 nan 0.000 0.511 25 S N -0.949 114.669 115.700 -0.137 0.000 2.578 25 S HA 0.647 5.117 4.470 0.000 0.000 0.272 25 S C 0.442 175.018 174.600 -0.039 0.000 1.145 25 S CA -0.128 57.970 58.200 -0.171 0.000 0.835 25 S CB 0.833 63.964 63.200 -0.116 0.000 1.104 25 S HN 2.551 nan 8.310 nan 0.000 0.458 26 G N 0.416 109.188 108.800 -0.048 0.000 2.131 26 G HA2 0.146 4.106 3.960 0.000 0.000 0.223 26 G HA3 0.146 4.106 3.960 0.000 0.000 0.223 26 G C -0.247 174.770 174.900 0.196 0.000 0.990 26 G CA 0.463 45.591 45.100 0.046 0.000 0.671 26 G HN 2.180 nan 8.290 nan 0.000 0.521 27 F N -3.029 116.896 119.950 -0.040 0.000 2.799 27 F HA 0.624 5.151 4.527 0.000 0.000 0.316 27 F C -0.284 175.583 175.800 0.112 0.000 1.155 27 F CA -0.867 57.143 58.000 0.017 0.000 0.916 27 F CB 0.343 39.300 39.000 -0.071 0.000 1.294 27 F HN 0.041 nan 8.300 nan 0.000 0.447 28 T N 3.785 118.518 114.554 0.299 0.000 3.182 28 T HA 0.087 4.437 4.350 0.000 0.000 0.274 28 T C 0.864 175.757 174.700 0.321 0.000 0.997 28 T CA 0.075 62.303 62.100 0.214 0.000 1.082 28 T CB -0.616 68.385 68.868 0.222 0.000 1.005 28 T HN 0.578 nan 8.240 nan 0.000 0.688 29 F N 3.778 123.634 119.950 -0.157 0.000 2.063 29 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 29 F C 2.680 178.618 175.800 0.230 0.000 1.099 29 F CA 2.496 60.454 58.000 -0.071 0.000 1.220 29 F CB -0.826 38.040 39.000 -0.224 0.000 0.972 29 F HN 0.577 nan 8.300 nan 0.000 0.487 30 T N -2.905 111.778 114.554 0.215 0.000 2.977 30 T HA -0.170 4.180 4.350 0.000 0.000 0.271 30 T C 1.405 176.172 174.700 0.112 0.000 1.105 30 T CA 1.478 63.693 62.100 0.190 0.000 1.116 30 T CB -0.555 68.474 68.868 0.267 0.000 0.878 30 T HN 0.268 nan 8.240 nan 0.000 0.509 31 D N -0.144 120.324 120.400 0.113 0.000 2.349 31 D HA 0.161 4.801 4.640 0.000 0.000 0.215 31 D C -0.401 175.775 176.300 -0.206 0.000 1.016 31 D CA 0.329 54.296 54.000 -0.055 0.000 0.870 31 D CB 0.008 40.741 40.800 -0.112 0.000 0.917 31 D HN 0.512 nan 8.370 nan 0.000 0.524 32 Y N -0.537 119.808 120.300 0.075 0.000 2.446 32 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 32 Y C 0.089 176.031 175.900 0.070 0.000 1.055 32 Y CA -1.152 56.997 58.100 0.083 0.000 1.101 32 Y CB 0.894 39.418 38.460 0.107 0.000 1.221 32 Y HN -0.211 nan 8.280 nan 0.000 0.460 33 Y N 2.416 122.734 120.300 0.030 0.000 2.326 33 Y HA 0.343 4.893 4.550 0.000 0.000 0.333 33 Y C 0.036 175.923 175.900 -0.023 0.000 1.240 33 Y CA -0.758 57.292 58.100 -0.084 0.000 1.365 33 Y CB 0.660 38.999 38.460 -0.202 0.000 1.289 33 Y HN 0.318 nan 8.280 nan 0.000 0.548 34 M N 1.568 121.238 119.600 0.117 0.000 2.393 34 M HA 0.360 4.840 4.480 0.000 0.000 0.299 34 M C -0.733 175.633 176.300 0.109 0.000 1.103 34 M CA -0.649 54.681 55.300 0.051 0.000 0.910 34 M CB 2.040 34.627 32.600 -0.022 0.000 1.659 34 M HN 0.480 nan 8.290 nan 0.000 0.445 35 S N 1.060 116.777 115.700 0.028 0.000 2.607 35 S HA 0.732 5.202 4.470 0.000 0.000 0.303 35 S C -1.625 172.882 174.600 -0.155 0.000 1.086 35 S CA -0.560 57.712 58.200 0.120 0.000 0.995 35 S CB 1.557 64.957 63.200 0.334 0.000 1.084 35 S HN 0.609 nan 8.310 nan 0.000 0.507 36 W N 0.998 122.274 121.300 -0.039 0.000 2.632 36 W HA 0.699 5.359 4.660 -0.000 0.000 0.328 36 W C -1.027 175.448 176.519 -0.074 0.000 1.044 36 W CA -0.475 56.865 57.345 -0.009 0.000 1.225 36 W CB 1.447 30.946 29.460 0.064 0.000 1.396 36 W HN 0.302 nan 8.180 nan 0.000 0.499 37 V N 3.708 123.817 119.914 0.324 0.000 2.841 37 V HA 0.597 4.717 4.120 0.000 0.000 0.310 37 V C -0.325 175.960 176.094 0.318 0.000 1.090 37 V CA -1.283 61.184 62.300 0.280 0.000 0.930 37 V CB 1.992 34.006 31.823 0.319 0.000 1.014 37 V HN 0.620 nan 8.190 nan 0.000 0.425 38 R N 2.811 123.389 120.500 0.131 0.000 2.919 38 R HA 0.865 5.205 4.340 0.000 0.000 0.260 38 R C -1.068 175.251 176.300 0.032 0.000 1.067 38 R CA -0.952 55.066 56.100 -0.136 0.000 1.003 38 R CB 2.274 32.139 30.300 -0.725 0.000 1.192 38 R HN 0.628 nan 8.270 nan 0.000 0.488 39 Q N 1.319 121.102 119.800 -0.027 0.000 2.406 39 Q HA 0.370 4.710 4.340 0.000 0.000 0.244 39 Q C -2.704 173.309 176.000 0.022 0.000 0.884 39 Q CA -2.006 53.842 55.803 0.075 0.000 0.813 39 Q CB 2.619 31.496 28.738 0.231 0.000 1.368 39 Q HN 0.455 nan 8.270 nan 0.000 0.439 40 P HA 0.143 nan 4.420 nan 0.000 0.269 40 P C -2.564 174.768 177.300 0.054 0.000 1.215 40 P CA -0.959 62.163 63.100 0.037 0.000 0.780 40 P CB 0.099 31.828 31.700 0.047 0.000 0.898 41 P HA -0.028 nan 4.420 nan 0.000 0.260 41 P C 0.983 178.322 177.300 0.065 0.000 1.172 41 P CA 1.601 64.739 63.100 0.063 0.000 0.760 41 P CB -0.217 31.526 31.700 0.071 0.000 0.773 42 G N 1.023 109.861 108.800 0.063 0.000 2.168 42 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 42 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 42 G C 0.311 175.243 174.900 0.053 0.000 0.977 42 G CA 0.859 45.993 45.100 0.057 0.000 0.659 42 G HN 0.687 nan 8.290 nan 0.000 0.533 43 K N 0.033 120.467 120.400 0.057 0.000 2.307 43 K HA 0.902 5.222 4.320 0.000 0.000 0.239 43 K C 0.651 177.286 176.600 0.059 0.000 1.083 43 K CA 0.066 56.385 56.287 0.054 0.000 0.913 43 K CB 0.808 33.340 32.500 0.053 0.000 1.322 43 K HN 0.819 nan 8.250 nan 0.000 0.514 44 A N 0.794 123.649 122.820 0.058 0.000 2.313 44 A HA 0.435 4.755 4.320 0.000 0.000 0.261 44 A C -0.374 177.265 177.584 0.092 0.000 1.090 44 A CA -0.489 51.587 52.037 0.066 0.000 0.807 44 A CB -0.276 18.760 19.000 0.059 0.000 1.055 44 A HN 0.579 nan 8.150 nan 0.000 0.492 45 L N 0.659 121.947 121.223 0.109 0.000 2.439 45 L HA 0.297 4.637 4.340 0.000 0.000 0.269 45 L C 0.686 177.660 176.870 0.173 0.000 1.179 45 L CA 0.291 55.233 54.840 0.169 0.000 0.828 45 L CB 0.454 42.627 42.059 0.190 0.000 1.106 45 L HN 0.838 nan 8.230 nan 0.000 0.467 46 E N 2.273 122.590 120.200 0.195 0.000 2.265 46 E HA 0.117 4.467 4.350 0.000 0.000 0.262 46 E C -1.591 175.159 176.600 0.249 0.000 0.889 46 E CA -0.769 55.745 56.400 0.190 0.000 0.789 46 E CB 1.151 30.919 29.700 0.114 0.000 1.221 46 E HN 0.480 nan 8.360 nan 0.000 0.414 47 W N 6.586 127.956 121.300 0.117 0.000 2.253 47 W HA 0.184 4.844 4.660 -0.000 0.000 0.322 47 W C -0.312 176.279 176.519 0.121 0.000 1.342 47 W CA -0.008 57.411 57.345 0.123 0.000 1.218 47 W CB 0.599 30.111 29.460 0.086 0.000 1.205 47 W HN 0.677 nan 8.180 nan 0.000 0.551 48 L N 5.305 126.171 121.223 -0.595 0.000 2.425 48 L HA 0.510 4.850 4.340 0.000 0.000 0.215 48 L C 1.224 177.507 176.870 -0.977 0.000 1.065 48 L CA 0.534 55.078 54.840 -0.494 0.000 0.842 48 L CB -0.474 41.560 42.059 -0.042 0.000 1.033 48 L HN 0.645 nan 8.230 nan 0.000 0.474 49 G N -0.144 107.652 108.800 -1.673 0.000 2.316 49 G HA2 0.377 4.337 3.960 0.000 0.000 0.296 49 G HA3 0.377 4.337 3.960 0.000 0.000 0.296 49 G C -1.973 172.678 174.900 -0.414 0.000 1.399 49 G CA -0.477 43.841 45.100 -1.303 0.000 0.833 49 G HN -0.099 nan 8.290 nan 0.000 0.565 50 F N -1.066 118.865 119.950 -0.031 0.000 2.664 50 F HA 0.914 5.441 4.527 0.000 0.000 0.317 50 F C -1.079 174.730 175.800 0.016 0.000 1.108 50 F CA -2.609 55.481 58.000 0.150 0.000 0.957 50 F CB 1.286 40.537 39.000 0.418 0.000 1.365 50 F HN 0.698 nan 8.300 nan 0.000 0.475 51 I N 0.400 121.178 120.570 0.347 0.000 2.892 51 I HA 0.583 4.753 4.170 0.000 0.000 0.306 51 I C 1.226 177.249 176.117 -0.156 0.000 1.078 51 I CA -0.735 60.651 61.300 0.143 0.000 1.032 51 I CB 2.222 40.314 38.000 0.155 0.000 1.229 51 I HN 1.071 nan 8.210 nan 0.000 0.435 52 G N 4.770 113.387 108.800 -0.306 0.000 2.550 52 G HA2 -0.331 3.629 3.960 0.000 0.000 0.359 52 G HA3 -0.331 3.629 3.960 0.000 0.000 0.359 52 G C 0.334 175.167 174.900 -0.112 0.000 0.811 52 G CA 1.276 46.242 45.100 -0.224 0.000 0.701 52 G HN 0.826 nan 8.290 nan 0.000 0.535 53 Y N -1.468 118.782 120.300 -0.083 0.000 3.491 53 Y HA -0.269 4.281 4.550 0.000 0.000 0.215 53 Y C 1.674 177.548 175.900 -0.044 0.000 1.219 53 Y CA 0.712 58.765 58.100 -0.079 0.000 1.485 53 Y CB -2.859 35.591 38.460 -0.016 0.000 1.450 53 Y HN 0.668 nan 8.280 nan 0.000 0.603 54 T N -2.095 112.478 114.554 0.032 0.000 2.868 54 T HA 0.608 4.958 4.350 0.000 0.000 0.292 54 T C 0.598 175.356 174.700 0.096 0.000 1.028 54 T CA -0.192 61.949 62.100 0.068 0.000 1.059 54 T CB 2.243 71.141 68.868 0.049 0.000 0.991 54 T HN 0.436 nan 8.240 nan 0.000 0.531 55 T N -0.452 114.177 114.554 0.125 0.000 2.912 55 T HA 0.718 5.068 4.350 0.000 0.000 0.288 55 T C -1.056 173.632 174.700 -0.019 0.000 1.030 55 T CA -1.004 61.135 62.100 0.065 0.000 1.020 55 T CB 1.813 70.694 68.868 0.022 0.000 1.056 55 T HN 0.669 nan 8.240 nan 0.000 0.480 56 E N 0.829 120.869 120.200 -0.267 0.000 2.356 56 E HA 0.466 4.816 4.350 0.000 0.000 0.275 56 E C -1.612 174.611 176.600 -0.628 0.000 0.904 56 E CA -0.574 55.655 56.400 -0.284 0.000 0.757 56 E CB 2.426 31.962 29.700 -0.274 0.000 1.232 56 E HN 0.769 nan 8.360 nan 0.000 0.442 57 Y N -0.413 119.888 120.300 0.002 0.000 2.545 57 Y HA 0.276 4.826 4.550 0.000 0.000 0.348 57 Y C 0.643 176.549 175.900 0.010 0.000 1.002 57 Y CA -0.940 57.106 58.100 -0.090 0.000 1.039 57 Y CB 1.820 40.246 38.460 -0.056 0.000 1.271 57 Y HN 0.419 nan 8.280 nan 0.000 0.467 58 S N 0.870 116.618 115.700 0.081 0.000 2.585 58 S HA 0.207 4.677 4.470 0.000 0.000 0.273 58 S C -2.223 172.438 174.600 0.100 0.000 1.339 58 S CA -0.965 57.350 58.200 0.192 0.000 1.028 58 S CB 1.359 64.648 63.200 0.148 0.000 0.906 58 S HN 0.456 nan 8.310 nan 0.000 0.528 59 P HA -0.120 nan 4.420 nan 0.000 0.218 59 P C 1.733 179.023 177.300 -0.017 0.000 1.148 59 P CA 1.553 64.675 63.100 0.037 0.000 0.822 59 P CB -0.184 31.540 31.700 0.041 0.000 0.784 60 S N -1.177 114.508 115.700 -0.026 0.000 2.442 60 S HA -0.103 4.367 4.470 0.000 0.000 0.236 60 S C 1.593 176.072 174.600 -0.202 0.000 1.007 60 S CA 1.502 59.652 58.200 -0.083 0.000 0.965 60 S CB -1.337 61.827 63.200 -0.059 0.000 0.773 60 S HN 0.192 nan 8.310 nan 0.000 0.504 61 V N -3.245 116.519 119.914 -0.250 0.000 3.398 61 V HA 0.447 4.567 4.120 0.000 0.000 0.298 61 V C 0.339 176.235 176.094 -0.331 0.000 1.496 61 V CA -0.606 61.399 62.300 -0.491 0.000 1.044 61 V CB -0.636 30.650 31.823 -0.894 0.000 0.880 61 V HN 0.275 nan 8.190 nan 0.000 0.443 62 K N 1.672 121.970 120.400 -0.170 0.000 2.511 62 K HA 0.355 4.675 4.320 0.000 0.000 0.280 62 K C 1.327 177.815 176.600 -0.187 0.000 1.008 62 K CA 1.411 57.597 56.287 -0.168 0.000 1.050 62 K CB 0.134 32.627 32.500 -0.011 0.000 0.889 62 K HN 0.958 nan 8.250 nan 0.000 0.484 63 G N 3.344 111.995 108.800 -0.248 0.000 2.176 63 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 63 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 63 G C 0.792 175.622 174.900 -0.117 0.000 0.979 63 G CA 0.585 45.592 45.100 -0.154 0.000 0.641 63 G HN 0.725 nan 8.290 nan 0.000 0.530 64 R N -1.720 118.707 120.500 -0.121 0.000 2.470 64 R HA 0.469 4.809 4.340 0.000 0.000 0.210 64 R C -0.117 176.337 176.300 0.256 0.000 0.873 64 R CA -0.007 56.104 56.100 0.019 0.000 1.015 64 R CB 0.407 30.687 30.300 -0.033 0.000 1.348 64 R HN 0.147 nan 8.270 nan 0.000 0.650 65 F N 0.536 120.346 119.950 -0.232 0.000 2.480 65 F HA 0.484 5.011 4.527 -0.000 0.000 0.329 65 F C -0.222 175.387 175.800 -0.319 0.000 1.091 65 F CA -0.911 56.961 58.000 -0.213 0.000 0.972 65 F CB 2.190 41.113 39.000 -0.128 0.000 1.150 65 F HN -0.259 nan 8.300 nan 0.000 0.467 66 T N 4.476 119.037 114.554 0.011 0.000 2.841 66 T HA 0.620 4.970 4.350 0.000 0.000 0.285 66 T C -0.273 174.561 174.700 0.225 0.000 0.991 66 T CA -0.389 61.755 62.100 0.074 0.000 0.966 66 T CB 1.246 70.124 68.868 0.018 0.000 0.962 66 T HN 0.252 nan 8.240 nan 0.000 0.438 67 I N 3.170 124.012 120.570 0.453 0.000 2.392 67 I HA 0.605 4.775 4.170 0.000 0.000 0.295 67 I C 0.442 176.753 176.117 0.322 0.000 0.985 67 I CA -0.323 61.207 61.300 0.384 0.000 1.221 67 I CB 1.628 39.877 38.000 0.415 0.000 1.366 67 I HN 0.742 nan 8.210 nan 0.000 0.467 68 S N 6.033 121.935 115.700 0.336 0.000 2.671 68 S HA 0.828 5.298 4.470 0.000 0.000 0.277 68 S C -0.933 173.880 174.600 0.355 0.000 1.165 68 S CA -1.061 57.309 58.200 0.282 0.000 0.822 68 S CB 2.540 65.863 63.200 0.204 0.000 1.150 68 S HN 0.763 nan 8.310 nan 0.000 0.479 69 R N -0.091 120.572 120.500 0.273 0.000 2.707 69 R HA 0.656 4.996 4.340 0.000 0.000 0.272 69 R C -2.232 174.196 176.300 0.214 0.000 1.011 69 R CA -0.713 55.564 56.100 0.295 0.000 0.893 69 R CB 1.404 31.868 30.300 0.274 0.000 1.233 69 R HN 0.580 nan 8.270 nan 0.000 0.464 70 D N 1.139 121.653 120.400 0.190 0.000 2.460 70 D HA 0.227 4.867 4.640 0.000 0.000 0.232 70 D C -0.469 175.831 176.300 0.001 0.000 1.079 70 D CA -0.553 53.498 54.000 0.085 0.000 0.864 70 D CB 1.040 41.904 40.800 0.108 0.000 1.048 70 D HN 0.691 nan 8.370 nan 0.000 0.523 71 N N 0.911 119.634 118.700 0.039 0.000 2.494 71 N HA -0.062 4.678 4.740 0.000 0.000 0.182 71 N C 1.372 176.892 175.510 0.017 0.000 1.076 71 N CA 0.233 53.351 53.050 0.112 0.000 0.908 71 N CB 0.433 38.942 38.487 0.036 0.000 0.967 71 N HN 0.175 nan 8.380 nan 0.000 0.449 72 S N 0.667 116.350 115.700 -0.029 0.000 2.371 72 S HA -0.046 4.424 4.470 0.000 0.000 0.224 72 S C 1.559 176.102 174.600 -0.096 0.000 1.029 72 S CA 0.944 59.120 58.200 -0.040 0.000 0.978 72 S CB 0.053 63.238 63.200 -0.026 0.000 0.833 72 S HN 0.387 nan 8.310 nan 0.000 0.466 73 Q N 0.146 119.854 119.800 -0.154 0.000 2.247 73 Q HA 0.306 4.646 4.340 0.000 0.000 0.211 73 Q C -0.313 175.440 176.000 -0.410 0.000 0.861 73 Q CA -0.036 55.638 55.803 -0.216 0.000 0.949 73 Q CB 0.660 29.304 28.738 -0.156 0.000 1.115 73 Q HN 0.323 nan 8.270 nan 0.000 0.507 74 S N 0.624 115.921 115.700 -0.670 0.000 3.812 74 S HA -0.138 4.332 4.470 0.000 0.000 0.341 74 S C -0.176 173.606 174.600 -1.363 0.000 1.057 74 S CA 0.378 57.668 58.200 -1.516 0.000 1.015 74 S CB -1.673 60.965 63.200 -0.937 0.000 0.893 74 S HN 0.371 nan 8.310 nan 0.000 0.476 75 I N 1.075 121.108 120.570 -0.896 0.000 2.404 75 I HA 0.599 4.769 4.170 0.000 0.000 0.293 75 I C -0.049 175.808 176.117 -0.433 0.000 0.992 75 I CA -0.887 60.058 61.300 -0.593 0.000 1.149 75 I CB 1.586 39.271 38.000 -0.526 0.000 1.315 75 I HN 0.214 nan 8.210 nan 0.000 0.446 76 L N 7.232 128.289 121.223 -0.277 0.000 2.322 76 L HA 0.560 4.900 4.340 0.000 0.000 0.279 76 L C -1.500 175.342 176.870 -0.047 0.000 1.036 76 L CA 0.017 54.859 54.840 0.004 0.000 0.807 76 L CB 1.007 43.110 42.059 0.074 0.000 1.226 76 L HN 0.318 nan 8.230 nan 0.000 0.433 77 Y N 4.405 124.955 120.300 0.417 0.000 2.524 77 Y HA 0.702 5.252 4.550 0.000 0.000 0.344 77 Y C -0.904 175.186 175.900 0.316 0.000 1.012 77 Y CA -0.834 57.478 58.100 0.353 0.000 1.068 77 Y CB 2.025 40.571 38.460 0.144 0.000 1.249 77 Y HN 0.535 nan 8.280 nan 0.000 0.468 78 L N 2.890 124.134 121.223 0.035 0.000 2.457 78 L HA 0.498 4.838 4.340 0.000 0.000 0.266 78 L C -1.200 175.415 176.870 -0.426 0.000 0.979 78 L CA -0.626 53.921 54.840 -0.488 0.000 0.857 78 L CB 1.494 42.586 42.059 -1.612 0.000 1.213 78 L HN 0.664 nan 8.230 nan 0.000 0.418 79 Q N 4.879 124.511 119.800 -0.281 0.000 2.274 79 Q HA 0.677 5.017 4.340 0.000 0.000 0.256 79 Q C -1.421 174.301 176.000 -0.462 0.000 0.927 79 Q CA 0.203 55.828 55.803 -0.297 0.000 0.939 79 Q CB 1.252 29.893 28.738 -0.163 0.000 1.201 79 Q HN 0.724 nan 8.270 nan 0.000 0.426 80 M N 3.798 123.051 119.600 -0.578 0.000 2.383 80 M HA 0.485 4.965 4.480 0.000 0.000 0.325 80 M C -0.908 175.205 176.300 -0.311 0.000 1.092 80 M CA -0.648 54.178 55.300 -0.790 0.000 0.961 80 M CB 1.888 33.771 32.600 -1.194 0.000 1.672 80 M HN 0.528 nan 8.290 nan 0.000 0.438 81 N N 4.594 123.248 118.700 -0.076 0.000 2.746 81 N HA 0.545 5.285 4.740 0.000 0.000 0.250 81 N C -1.825 173.725 175.510 0.067 0.000 1.146 81 N CA -0.319 52.723 53.050 -0.013 0.000 0.828 81 N CB 1.411 39.892 38.487 -0.009 0.000 1.158 81 N HN 0.335 nan 8.380 nan 0.000 0.519 82 L N 1.029 122.289 121.223 0.062 0.000 2.466 82 L HA 0.544 4.884 4.340 0.000 0.000 0.258 82 L C -0.212 176.703 176.870 0.074 0.000 0.973 82 L CA -0.503 54.389 54.840 0.086 0.000 0.826 82 L CB 1.926 44.009 42.059 0.040 0.000 1.372 82 L HN 0.181 nan 8.230 nan 0.000 0.409 83 R N 0.295 120.851 120.500 0.093 0.000 2.867 83 R HA 0.751 5.091 4.340 0.000 0.000 0.268 83 R C 0.674 177.026 176.300 0.087 0.000 1.014 83 R CA -0.249 55.895 56.100 0.074 0.000 0.946 83 R CB 1.639 31.975 30.300 0.059 0.000 1.208 83 R HN 0.704 nan 8.270 nan 0.000 0.477 84 A N 0.825 123.690 122.820 0.075 0.000 1.927 84 A HA -0.229 4.091 4.320 0.000 0.000 0.220 84 A C 1.655 179.295 177.584 0.093 0.000 1.185 84 A CA 2.129 54.217 52.037 0.085 0.000 0.639 84 A CB -0.471 18.571 19.000 0.071 0.000 0.820 84 A HN 0.802 nan 8.150 nan 0.000 0.451 85 E N -0.088 120.160 120.200 0.081 0.000 2.331 85 E HA -0.217 4.133 4.350 0.000 0.000 0.199 85 E C 0.346 177.012 176.600 0.111 0.000 1.008 85 E CA 1.301 57.749 56.400 0.079 0.000 0.843 85 E CB -0.252 29.481 29.700 0.055 0.000 0.761 85 E HN 0.615 nan 8.360 nan 0.000 0.507 86 D N 0.465 120.957 120.400 0.153 0.000 2.340 86 D HA 0.022 4.662 4.640 0.000 0.000 0.220 86 D C -0.033 176.433 176.300 0.277 0.000 1.039 86 D CA 0.156 54.310 54.000 0.256 0.000 0.866 86 D CB 0.318 41.307 40.800 0.314 0.000 0.913 86 D HN -0.059 nan 8.370 nan 0.000 0.523 87 S N 0.734 116.545 115.700 0.184 0.000 2.498 87 S HA 0.463 4.933 4.470 0.000 0.000 0.281 87 S C 0.291 174.984 174.600 0.154 0.000 1.265 87 S CA -0.280 58.024 58.200 0.172 0.000 1.071 87 S CB 1.046 64.326 63.200 0.134 0.000 0.894 87 S HN 0.364 nan 8.310 nan 0.000 0.491 88 A N 3.274 126.204 122.820 0.185 0.000 2.490 88 A HA 0.605 4.925 4.320 0.000 0.000 0.292 88 A C -0.627 176.988 177.584 0.051 0.000 1.047 88 A CA -0.940 51.126 52.037 0.048 0.000 0.632 88 A CB 0.477 19.395 19.000 -0.137 0.000 1.323 88 A HN 0.486 nan 8.150 nan 0.000 0.448 89 T N 1.406 115.915 114.554 -0.074 0.000 2.771 89 T HA 0.563 4.913 4.350 0.000 0.000 0.291 89 T C -1.252 173.287 174.700 -0.269 0.000 0.954 89 T CA 0.649 62.672 62.100 -0.128 0.000 1.045 89 T CB -0.137 68.592 68.868 -0.232 0.000 0.917 89 T HN 0.325 nan 8.240 nan 0.000 0.484 90 Y N 2.466 122.682 120.300 -0.141 0.000 2.331 90 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 90 Y C -0.386 175.563 175.900 0.082 0.000 0.992 90 Y CA -1.020 57.109 58.100 0.048 0.000 1.121 90 Y CB 0.825 39.325 38.460 0.066 0.000 1.184 90 Y HN 0.571 nan 8.280 nan 0.000 0.469 91 Y N 1.821 122.399 120.300 0.462 0.000 2.409 91 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 91 Y C 0.162 176.150 175.900 0.147 0.000 1.033 91 Y CA -1.403 56.907 58.100 0.349 0.000 1.094 91 Y CB 1.287 40.001 38.460 0.423 0.000 1.210 91 Y HN 0.685 nan 8.280 nan 0.000 0.456 92 c N 0.700 119.294 118.600 -0.010 0.000 2.397 92 c HA 1.021 5.591 4.570 0.000 0.000 0.343 92 c C -0.064 173.796 174.090 -0.384 0.000 1.188 92 c CA -0.856 55.131 56.329 -0.570 0.000 1.992 92 c CB 0.332 42.278 42.510 -0.941 0.000 2.358 92 c HN 1.020 nan 8.230 nan 0.000 0.518 93 A N 2.242 124.758 122.820 -0.507 0.000 2.520 93 A HA 0.762 5.082 4.320 0.000 0.000 0.298 93 A C -0.602 176.780 177.584 -0.336 0.000 1.051 93 A CA -0.623 51.066 52.037 -0.580 0.000 0.690 93 A CB 0.993 19.201 19.000 -1.320 0.000 1.281 93 A HN 0.995 nan 8.150 nan 0.000 0.402 94 R N 1.493 121.848 120.500 -0.242 0.000 2.370 94 R HA 0.235 4.575 4.340 0.000 0.000 0.309 94 R C -0.711 175.527 176.300 -0.104 0.000 1.059 94 R CA -0.037 55.950 56.100 -0.188 0.000 0.981 94 R CB 0.381 30.440 30.300 -0.402 0.000 0.972 94 R HN 0.864 nan 8.270 nan 0.000 0.437 95 D N 1.009 121.423 120.400 0.024 0.000 2.541 95 D HA 0.054 4.694 4.640 0.000 0.000 0.276 95 D C -0.322 176.048 176.300 0.118 0.000 1.190 95 D CA -0.501 53.544 54.000 0.076 0.000 1.095 95 D CB 0.468 41.357 40.800 0.148 0.000 1.173 95 D HN 0.557 nan 8.370 nan 0.000 0.604 96 H N -0.080 118.871 119.070 -0.198 0.000 3.144 96 H HA -0.117 4.439 4.556 0.000 0.000 0.336 96 H C -0.094 175.059 175.328 -0.291 0.000 1.065 96 H CA 1.048 56.846 56.048 -0.418 0.000 1.338 96 H CB 0.639 29.771 29.762 -1.049 0.000 1.251 96 H HN 0.360 nan 8.280 nan 0.000 0.602 97 D N 1.851 121.932 120.400 -0.532 0.000 2.636 97 D HA 0.131 4.771 4.640 0.000 0.000 0.270 97 D C 1.234 177.264 176.300 -0.449 0.000 1.430 97 D CA 0.389 54.105 54.000 -0.473 0.000 0.796 97 D CB 0.188 40.705 40.800 -0.472 0.000 1.117 97 D HN 0.861 nan 8.370 nan 0.000 0.480 98 G N 0.279 108.437 108.800 -1.070 0.000 2.284 98 G HA2 -0.416 3.544 3.960 0.000 0.000 0.247 98 G HA3 -0.416 3.544 3.960 0.000 0.000 0.247 98 G C 0.570 175.004 174.900 -0.776 0.000 1.012 98 G CA 0.630 45.195 45.100 -0.891 0.000 0.618 98 G HN 0.367 nan 8.290 nan 0.000 0.521 99 Y N -1.782 118.231 120.300 -0.478 0.000 2.594 99 Y HA 0.573 5.123 4.550 0.000 0.000 0.283 99 Y C 0.914 176.747 175.900 -0.112 0.000 1.140 99 Y CA 0.086 58.060 58.100 -0.210 0.000 1.261 99 Y CB 0.334 38.702 38.460 -0.153 0.000 1.358 99 Y HN 0.445 nan 8.280 nan 0.000 0.513 100 Y N -2.809 117.498 120.300 0.011 0.000 2.627 100 Y HA -0.026 4.524 4.550 0.000 0.000 0.067 100 Y C -1.554 174.419 175.900 0.122 0.000 1.880 100 Y CA -1.364 56.762 58.100 0.044 0.000 1.349 100 Y CB -1.352 37.017 38.460 -0.152 0.000 2.001 100 Y HN 0.083 nan 8.280 nan 0.000 0.268 101 W N 2.092 123.440 121.300 0.081 0.000 2.864 101 W HA 0.743 5.403 4.660 0.000 0.000 0.343 101 W C 0.584 177.158 176.519 0.091 0.000 1.109 101 W CA -0.633 56.739 57.345 0.046 0.000 1.192 101 W CB 1.630 31.065 29.460 -0.042 0.000 1.426 101 W HN 0.775 nan 8.180 nan 0.000 0.529 102 G N 0.903 109.915 108.800 0.353 0.000 2.563 102 G HA2 0.261 4.221 3.960 0.000 0.000 0.283 102 G HA3 0.261 4.221 3.960 0.000 0.000 0.283 102 G C 0.593 175.725 174.900 0.387 0.000 1.309 102 G CA -0.298 44.975 45.100 0.287 0.000 1.022 102 G HN 0.478 nan 8.290 nan 0.000 0.501 103 Q N -0.466 119.500 119.800 0.278 0.000 2.389 103 Q HA 0.244 4.584 4.340 0.000 0.000 0.204 103 Q C 0.860 177.023 176.000 0.271 0.000 0.944 103 Q CA 1.070 57.031 55.803 0.263 0.000 0.908 103 Q CB -0.329 28.496 28.738 0.145 0.000 1.002 103 Q HN 1.856 nan 8.270 nan 0.000 0.493 104 G N 0.276 109.197 108.800 0.202 0.000 2.719 104 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 104 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 104 G C -1.112 173.763 174.900 -0.041 0.000 1.201 104 G CA -0.127 44.907 45.100 -0.111 0.000 0.768 104 G HN 0.345 nan 8.290 nan 0.000 0.629 105 T N 0.686 115.231 114.554 -0.015 0.000 2.848 105 T HA 0.578 4.928 4.350 0.000 0.000 0.285 105 T C -0.317 174.401 174.700 0.031 0.000 0.995 105 T CA -0.464 61.648 62.100 0.020 0.000 0.970 105 T CB 1.189 70.090 68.868 0.055 0.000 0.976 105 T HN 1.398 nan 8.240 nan 0.000 0.441 106 L N 6.599 127.822 121.223 0.001 0.000 2.281 106 L HA 0.662 5.002 4.340 0.000 0.000 0.285 106 L C -0.805 176.079 176.870 0.023 0.000 1.074 106 L CA -0.043 54.808 54.840 0.019 0.000 0.817 106 L CB 0.868 42.912 42.059 -0.026 0.000 1.168 106 L HN 0.448 nan 8.230 nan 0.000 0.434 107 V N 4.373 124.345 119.914 0.097 0.000 2.435 107 V HA 0.522 4.642 4.120 0.000 0.000 0.290 107 V C 0.035 176.167 176.094 0.062 0.000 1.030 107 V CA -0.451 61.873 62.300 0.038 0.000 0.881 107 V CB 1.729 33.545 31.823 -0.011 0.000 0.983 107 V HN 0.842 nan 8.190 nan 0.000 0.445 108 T N 4.294 118.860 114.554 0.020 0.000 2.809 108 T HA 0.452 4.802 4.350 0.000 0.000 0.284 108 T C -0.418 174.330 174.700 0.080 0.000 0.992 108 T CA -0.338 61.791 62.100 0.048 0.000 0.957 108 T CB 1.471 70.323 68.868 -0.026 0.000 0.942 108 T HN 0.318 nan 8.240 nan 0.000 0.439 109 V N 3.682 123.662 119.914 0.110 0.000 2.348 109 V HA 0.742 4.862 4.120 0.000 0.000 0.270 109 V C 0.197 176.376 176.094 0.141 0.000 1.037 109 V CA -0.218 62.144 62.300 0.104 0.000 0.872 109 V CB 0.821 32.700 31.823 0.093 0.000 1.002 109 V HN 0.945 nan 8.190 nan 0.000 0.464 110 S N 3.721 119.514 115.700 0.156 0.000 2.587 110 S HA 0.693 5.163 4.470 0.000 0.000 0.269 110 S C 0.437 175.110 174.600 0.122 0.000 1.154 110 S CA 0.264 58.566 58.200 0.171 0.000 0.824 110 S CB 1.915 65.319 63.200 0.339 0.000 1.118 110 S HN 0.841 nan 8.310 nan 0.000 0.462 111 A N 1.349 124.204 122.820 0.058 0.000 2.147 111 A HA 0.728 5.048 4.320 0.000 0.000 0.211 111 A C 1.184 178.760 177.584 -0.013 0.000 1.160 111 A CA 0.740 52.790 52.037 0.022 0.000 0.781 111 A CB -0.850 18.148 19.000 -0.003 0.000 0.842 111 A HN 1.482 nan 8.150 nan 0.000 0.475 112 A N 0.560 123.328 122.820 -0.087 0.000 2.466 112 A HA 0.381 4.701 4.320 0.000 0.000 0.238 112 A C 0.361 177.916 177.584 -0.048 0.000 1.074 112 A CA 0.078 51.965 52.037 -0.249 0.000 0.774 112 A CB 0.072 18.568 19.000 -0.839 0.000 1.015 112 A HN 0.461 nan 8.150 nan 0.000 0.498 113 K N 0.399 120.776 120.400 -0.039 0.000 2.118 113 K HA 0.331 4.651 4.320 0.000 0.000 0.264 113 K C -0.155 176.585 176.600 0.234 0.000 1.000 113 K CA -0.176 56.164 56.287 0.089 0.000 0.929 113 K CB 0.817 33.343 32.500 0.045 0.000 1.021 113 K HN 0.705 nan 8.250 nan 0.000 0.463 114 T N 2.053 116.753 114.554 0.243 0.000 2.834 114 T HA 0.094 4.444 4.350 0.000 0.000 0.298 114 T C -0.283 174.571 174.700 0.256 0.000 0.966 114 T CA 0.167 62.447 62.100 0.301 0.000 1.141 114 T CB 0.428 69.413 68.868 0.195 0.000 0.905 114 T HN 0.402 nan 8.240 nan 0.000 0.535 115 T N 6.750 121.497 114.554 0.322 0.000 2.881 115 T HA 0.437 4.787 4.350 0.000 0.000 0.291 115 T C -2.502 172.317 174.700 0.197 0.000 0.990 115 T CA -1.255 60.975 62.100 0.216 0.000 0.976 115 T CB 1.813 70.783 68.868 0.170 0.000 0.970 115 T HN 0.345 nan 8.240 nan 0.000 0.438 116 P HA 0.285 nan 4.420 nan 0.000 0.274 116 P C -2.698 174.587 177.300 -0.024 0.000 1.231 116 P CA -1.515 61.630 63.100 0.075 0.000 0.790 116 P CB 0.048 31.802 31.700 0.091 0.000 0.951 117 P HA 0.157 nan 4.420 nan 0.000 0.278 117 P C -0.516 176.714 177.300 -0.118 0.000 1.258 117 P CA -0.237 62.814 63.100 -0.081 0.000 0.811 117 P CB 0.730 32.302 31.700 -0.213 0.000 1.063 118 S N -0.011 115.588 115.700 -0.169 0.000 2.475 118 S HA 0.427 4.897 4.470 0.000 0.000 0.298 118 S C -0.273 173.992 174.600 -0.558 0.000 1.119 118 S CA -0.585 57.393 58.200 -0.371 0.000 1.085 118 S CB 0.860 63.808 63.200 -0.420 0.000 1.028 118 S HN 0.204 nan 8.310 nan 0.000 0.489 119 V N 4.423 123.993 119.914 -0.573 0.000 2.409 119 V HA 0.459 4.579 4.120 0.000 0.000 0.291 119 V C -1.500 174.348 176.094 -0.410 0.000 1.020 119 V CA -0.637 61.416 62.300 -0.413 0.000 0.848 119 V CB 0.716 32.407 31.823 -0.220 0.000 0.990 119 V HN 0.790 nan 8.190 nan 0.000 0.430 120 Y N 5.898 126.214 120.300 0.026 0.000 2.429 120 Y HA 0.600 5.150 4.550 0.000 0.000 0.342 120 Y C -2.212 173.719 175.900 0.053 0.000 1.004 120 Y CA -3.283 54.840 58.100 0.038 0.000 1.075 120 Y CB 1.871 40.356 38.460 0.043 0.000 1.214 120 Y HN 0.403 nan 8.280 nan 0.000 0.455 121 P HA 0.264 nan 4.420 nan 0.000 0.279 121 P C -0.975 176.423 177.300 0.163 0.000 1.239 121 P CA -0.171 63.037 63.100 0.180 0.000 0.789 121 P CB 1.475 33.273 31.700 0.164 0.000 0.933 122 L N 2.434 123.747 121.223 0.149 0.000 2.324 122 L HA 0.607 4.947 4.340 0.000 0.000 0.274 122 L C 0.302 177.196 176.870 0.041 0.000 1.012 122 L CA -0.582 54.317 54.840 0.098 0.000 0.859 122 L CB 1.246 43.367 42.059 0.103 0.000 1.224 122 L HN 0.389 nan 8.230 nan 0.000 0.429 123 A N 4.350 127.202 122.820 0.053 0.000 2.355 123 A HA 0.902 5.222 4.320 0.000 0.000 0.324 123 A C -2.549 175.070 177.584 0.059 0.000 1.117 123 A CA -1.619 50.442 52.037 0.041 0.000 0.785 123 A CB 0.933 20.041 19.000 0.180 0.000 1.254 123 A HN 0.393 nan 8.150 nan 0.000 0.453 124 P HA 0.224 nan 4.420 nan 0.000 0.265 124 P C 0.628 177.985 177.300 0.095 0.000 1.187 124 P CA 0.524 63.667 63.100 0.072 0.000 0.766 124 P CB 0.555 32.315 31.700 0.100 0.000 0.820 125 G N 1.170 110.007 108.800 0.063 0.000 2.636 125 G HA2 0.092 4.052 3.960 0.000 0.000 0.246 125 G HA3 0.092 4.052 3.960 0.000 0.000 0.246 125 G C 0.193 175.130 174.900 0.060 0.000 1.216 125 G CA -0.448 44.686 45.100 0.056 0.000 0.854 125 G HN 0.416 nan 8.290 nan 0.000 0.572 126 S N 0.324 116.054 115.700 0.050 0.000 3.864 126 S HA 0.384 4.854 4.470 0.000 0.000 0.202 126 S C 1.110 175.730 174.600 0.033 0.000 1.402 126 S CA 0.368 58.593 58.200 0.043 0.000 1.072 126 S CB -0.116 63.105 63.200 0.034 0.000 1.383 126 S HN 1.059 nan 8.310 nan 0.000 0.458 127 A N 0.167 123.008 122.820 0.035 0.000 2.461 127 A HA 0.564 4.884 4.320 0.000 0.000 0.149 127 A C 0.613 178.214 177.584 0.029 0.000 1.814 127 A CA 0.194 52.247 52.037 0.027 0.000 1.337 127 A CB -0.411 18.602 19.000 0.021 0.000 1.556 127 A HN 0.589 nan 8.150 nan 0.000 0.392 128 A N 1.480 124.322 122.820 0.036 0.000 2.450 128 A HA 0.505 4.825 4.320 0.000 0.000 0.255 128 A C 0.428 178.038 177.584 0.043 0.000 1.096 128 A CA 0.381 52.440 52.037 0.037 0.000 0.778 128 A CB -0.222 18.803 19.000 0.042 0.000 1.031 128 A HN 0.762 nan 8.150 nan 0.000 0.494 129 Q N 1.530 121.351 119.800 0.035 0.000 2.327 129 Q HA 0.421 4.761 4.340 0.000 0.000 0.254 129 Q C 0.032 176.059 176.000 0.045 0.000 0.952 129 Q CA -0.043 55.781 55.803 0.035 0.000 0.884 129 Q CB 0.670 29.423 28.738 0.026 0.000 1.224 129 Q HN 0.554 nan 8.270 nan 0.000 0.422 130 T N 2.780 117.364 114.554 0.050 0.000 2.794 130 T HA 0.263 4.613 4.350 0.000 0.000 0.296 130 T C -0.483 174.245 174.700 0.047 0.000 0.949 130 T CA -0.465 61.673 62.100 0.063 0.000 1.101 130 T CB 0.127 69.036 68.868 0.069 0.000 0.905 130 T HN 0.747 nan 8.240 nan 0.000 0.516 131 N N 2.481 121.210 118.700 0.047 0.000 3.061 131 N HA 0.258 4.998 4.740 0.000 0.000 0.346 131 N C 1.379 176.911 175.510 0.036 0.000 1.392 131 N CA -0.673 52.398 53.050 0.034 0.000 0.762 131 N CB 0.719 39.221 38.487 0.026 0.000 1.367 131 N HN 0.580 nan 8.380 nan 0.000 0.607 132 S N -0.267 115.448 115.700 0.026 0.000 2.353 132 S HA -0.051 4.419 4.470 0.000 0.000 0.222 132 S C 0.794 175.410 174.600 0.028 0.000 1.035 132 S CA 1.498 59.712 58.200 0.025 0.000 1.025 132 S CB -0.040 63.169 63.200 0.017 0.000 0.902 132 S HN 0.396 nan 8.310 nan 0.000 0.440 133 M N 0.768 120.380 119.600 0.021 0.000 2.537 133 M HA 0.616 5.096 4.480 0.000 0.000 0.324 133 M C -1.051 175.257 176.300 0.012 0.000 1.187 133 M CA -0.516 54.791 55.300 0.012 0.000 0.993 133 M CB 1.948 34.547 32.600 -0.002 0.000 1.666 133 M HN 0.051 nan 8.290 nan 0.000 0.461 134 V N 2.069 121.979 119.914 -0.006 0.000 2.709 134 V HA 0.735 4.855 4.120 0.000 0.000 0.308 134 V C -1.167 174.852 176.094 -0.126 0.000 1.062 134 V CA -0.203 62.078 62.300 -0.032 0.000 0.901 134 V CB 2.468 34.312 31.823 0.034 0.000 1.003 134 V HN 0.871 nan 8.190 nan 0.000 0.425 135 T N 7.862 122.331 114.554 -0.142 0.000 2.797 135 T HA 0.685 5.035 4.350 0.000 0.000 0.279 135 T C -0.488 174.059 174.700 -0.256 0.000 0.991 135 T CA -0.208 61.784 62.100 -0.180 0.000 0.979 135 T CB 1.048 69.863 68.868 -0.088 0.000 0.943 135 T HN 0.551 nan 8.240 nan 0.000 0.444 136 L N 1.514 122.522 121.223 -0.359 0.000 2.256 136 L HA 0.996 5.336 4.340 0.000 0.000 0.261 136 L C 0.588 177.325 176.870 -0.223 0.000 1.022 136 L CA -1.038 53.582 54.840 -0.367 0.000 0.828 136 L CB 2.158 43.865 42.059 -0.585 0.000 1.374 136 L HN 0.821 nan 8.230 nan 0.000 0.436 137 G N -1.000 107.807 108.800 0.011 0.000 2.548 137 G HA2 0.549 4.509 3.960 0.000 0.000 0.301 137 G HA3 0.549 4.509 3.960 0.000 0.000 0.301 137 G C -2.300 172.869 174.900 0.448 0.000 1.349 137 G CA -0.333 44.938 45.100 0.284 0.000 0.792 137 G HN 0.586 nan 8.290 nan 0.000 0.481 138 c N -0.495 118.353 118.600 0.413 0.000 2.686 138 c HA 0.680 5.250 4.570 0.000 0.000 0.318 138 c C -0.750 173.446 174.090 0.178 0.000 1.160 138 c CA -0.593 55.863 56.329 0.212 0.000 1.396 138 c CB 0.882 43.398 42.510 0.010 0.000 1.924 138 c HN 0.816 nan 8.230 nan 0.000 0.471 139 L N 4.433 125.750 121.223 0.158 0.000 2.287 139 L HA 0.738 5.078 4.340 0.000 0.000 0.287 139 L C -0.678 176.241 176.870 0.083 0.000 1.022 139 L CA 0.128 55.066 54.840 0.162 0.000 0.814 139 L CB 1.239 43.438 42.059 0.233 0.000 1.217 139 L HN 0.501 nan 8.230 nan 0.000 0.420 140 V N 5.957 125.921 119.914 0.083 0.000 2.275 140 V HA 0.431 4.551 4.120 0.000 0.000 0.272 140 V C -0.015 176.178 176.094 0.165 0.000 1.028 140 V CA -0.630 61.686 62.300 0.026 0.000 0.810 140 V CB 0.788 32.594 31.823 -0.028 0.000 1.043 140 V HN 0.769 nan 8.190 nan 0.000 0.453 141 K N 3.185 123.641 120.400 0.095 0.000 2.259 141 K HA 0.649 4.969 4.320 0.000 0.000 0.252 141 K C 0.701 177.382 176.600 0.137 0.000 0.936 141 K CA 0.151 56.528 56.287 0.149 0.000 0.810 141 K CB 1.687 34.287 32.500 0.166 0.000 1.143 141 K HN 0.852 nan 8.250 nan 0.000 0.427 142 G N 3.238 112.102 108.800 0.107 0.000 2.256 142 G HA2 -0.269 3.691 3.960 0.000 0.000 0.272 142 G HA3 -0.269 3.691 3.960 0.000 0.000 0.272 142 G C -0.783 174.170 174.900 0.089 0.000 1.076 142 G CA 0.888 46.023 45.100 0.058 0.000 0.882 142 G HN 0.658 nan 8.290 nan 0.000 0.497 143 Y N -2.176 118.148 120.300 0.039 0.000 2.567 143 Y HA 0.895 5.445 4.550 0.000 0.000 0.333 143 Y C -0.467 175.582 175.900 0.249 0.000 1.106 143 Y CA -3.215 54.872 58.100 -0.023 0.000 1.157 143 Y CB 1.512 39.747 38.460 -0.375 0.000 1.277 143 Y HN 0.462 nan 8.280 nan 0.000 0.490 144 F N 2.768 122.859 119.950 0.235 0.000 2.654 144 F HA 0.579 5.106 4.527 0.000 0.000 0.314 144 F C -3.037 173.017 175.800 0.422 0.000 1.116 144 F CA -1.952 56.240 58.000 0.319 0.000 1.017 144 F CB 2.260 41.360 39.000 0.166 0.000 1.285 144 F HN 0.467 nan 8.300 nan 0.000 0.448 145 P HA 0.246 nan 4.420 nan 0.000 0.301 145 P C -0.923 176.303 177.300 -0.123 0.000 1.309 145 P CA -0.266 62.324 63.100 -0.849 0.000 0.782 145 P CB 1.193 32.419 31.700 -0.790 0.000 1.282 146 E N 0.220 120.211 120.200 -0.348 0.000 2.392 146 E HA 0.212 4.562 4.350 0.000 0.000 0.256 146 E C -1.774 174.761 176.600 -0.107 0.000 1.145 146 E CA -0.934 55.343 56.400 -0.204 0.000 0.929 146 E CB -0.175 29.263 29.700 -0.435 0.000 0.998 146 E HN 0.437 nan 8.360 nan 0.000 0.442 147 P HA 0.328 nan 4.420 nan 0.000 0.293 147 P C -0.942 176.339 177.300 -0.031 0.000 1.305 147 P CA -0.571 62.504 63.100 -0.043 0.000 0.874 147 P CB 1.438 33.101 31.700 -0.061 0.000 1.288 148 V N -3.533 116.312 119.914 -0.116 0.000 2.962 148 V HA 0.857 4.977 4.120 0.000 0.000 0.313 148 V C -0.386 175.630 176.094 -0.129 0.000 1.099 148 V CA -0.763 61.416 62.300 -0.202 0.000 0.971 148 V CB 1.258 32.781 31.823 -0.500 0.000 1.028 148 V HN 0.774 nan 8.190 nan 0.000 0.430 149 T N -0.047 114.435 114.554 -0.121 0.000 2.863 149 T HA 0.845 5.195 4.350 0.000 0.000 0.285 149 T C -0.763 173.864 174.700 -0.122 0.000 1.009 149 T CA -0.739 61.305 62.100 -0.093 0.000 0.989 149 T CB 1.619 70.443 68.868 -0.073 0.000 1.004 149 T HN 0.959 nan 8.240 nan 0.000 0.455 150 V N 2.947 122.794 119.914 -0.111 0.000 2.638 150 V HA 0.796 4.916 4.120 0.000 0.000 0.306 150 V C 0.192 176.189 176.094 -0.162 0.000 1.052 150 V CA -0.669 61.524 62.300 -0.178 0.000 0.885 150 V CB 1.968 33.697 31.823 -0.157 0.000 0.999 150 V HN 1.338 nan 8.190 nan 0.000 0.424 151 T N -0.053 114.350 114.554 -0.253 0.000 2.887 151 T HA 0.750 5.100 4.350 0.000 0.000 0.292 151 T C -1.518 172.986 174.700 -0.327 0.000 1.087 151 T CA -0.750 61.263 62.100 -0.146 0.000 1.009 151 T CB 1.991 70.819 68.868 -0.066 0.000 1.203 151 T HN 0.450 nan 8.240 nan 0.000 0.518 152 W N 0.856 122.142 121.300 -0.023 0.000 2.600 152 W HA 0.550 5.210 4.660 -0.000 0.000 0.325 152 W C -0.124 176.389 176.519 -0.010 0.000 1.034 152 W CA -0.410 56.924 57.345 -0.019 0.000 1.226 152 W CB 1.058 30.500 29.460 -0.030 0.000 1.379 152 W HN 0.807 nan 8.180 nan 0.000 0.466 153 N N 2.059 120.878 118.700 0.198 0.000 2.714 153 N HA -0.240 4.500 4.740 0.000 0.000 0.252 153 N C 0.254 175.807 175.510 0.072 0.000 1.014 153 N CA 1.665 54.791 53.050 0.125 0.000 0.735 153 N CB -1.620 36.952 38.487 0.141 0.000 0.924 153 N HN 0.542 nan 8.380 nan 0.000 0.540 154 S N -3.007 112.712 115.700 0.031 0.000 3.521 154 S HA -0.180 4.290 4.470 0.000 0.000 0.328 154 S C 1.446 176.059 174.600 0.022 0.000 1.165 154 S CA 1.907 60.113 58.200 0.010 0.000 0.941 154 S CB -1.470 61.736 63.200 0.010 0.000 0.951 154 S HN 1.597 nan 8.310 nan 0.000 0.539 155 G N -0.258 108.570 108.800 0.046 0.000 2.259 155 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 155 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 155 G C 1.009 175.941 174.900 0.054 0.000 1.001 155 G CA 1.047 46.176 45.100 0.047 0.000 0.627 155 G HN 1.411 nan 8.290 nan 0.000 0.501 156 S N -0.195 115.539 115.700 0.057 0.000 2.387 156 S HA 0.074 4.544 4.470 0.000 0.000 0.230 156 S C 1.202 175.835 174.600 0.054 0.000 1.035 156 S CA 1.398 59.629 58.200 0.051 0.000 1.014 156 S CB -0.211 63.021 63.200 0.054 0.000 0.836 156 S HN 0.644 nan 8.310 nan 0.000 0.466 157 L N 2.057 123.333 121.223 0.087 0.000 2.264 157 L HA 0.369 4.709 4.340 0.000 0.000 0.287 157 L C 0.773 177.686 176.870 0.073 0.000 1.039 157 L CA -0.102 54.778 54.840 0.066 0.000 0.829 157 L CB 1.669 43.778 42.059 0.083 0.000 1.211 157 L HN 0.421 nan 8.230 nan 0.000 0.427 158 S N -0.614 115.096 115.700 0.017 0.000 2.663 158 S HA 0.064 4.534 4.470 0.000 0.000 0.247 158 S C 0.721 175.288 174.600 -0.054 0.000 1.074 158 S CA -0.287 57.917 58.200 0.007 0.000 0.955 158 S CB 0.542 63.748 63.200 0.010 0.000 0.901 158 S HN 0.420 nan 8.310 nan 0.000 0.505 159 S N 1.015 116.675 115.700 -0.065 0.000 2.565 159 S HA 0.499 4.969 4.470 0.000 0.000 0.276 159 S C 1.203 175.713 174.600 -0.151 0.000 1.326 159 S CA 0.664 58.807 58.200 -0.095 0.000 1.045 159 S CB 0.159 63.319 63.200 -0.066 0.000 0.918 159 S HN 1.643 nan 8.310 nan 0.000 0.505 160 G N 2.484 111.161 108.800 -0.205 0.000 2.143 160 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 160 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 160 G C -0.086 174.584 174.900 -0.382 0.000 0.991 160 G CA 0.186 45.127 45.100 -0.265 0.000 0.689 160 G HN 0.928 nan 8.290 nan 0.000 0.522 161 V N 1.827 121.500 119.914 -0.402 0.000 2.483 161 V HA 0.623 4.743 4.120 0.000 0.000 0.295 161 V C -0.100 175.703 176.094 -0.484 0.000 1.035 161 V CA -0.895 61.191 62.300 -0.357 0.000 0.896 161 V CB 1.702 33.446 31.823 -0.132 0.000 0.986 161 V HN 0.355 nan 8.190 nan 0.000 0.447 162 H N 2.121 121.105 119.070 -0.143 0.000 2.727 162 H HA 0.417 4.973 4.556 0.000 0.000 0.330 162 H C -0.593 174.507 175.328 -0.379 0.000 0.986 162 H CA -0.389 55.464 56.048 -0.326 0.000 1.251 162 H CB 2.020 31.508 29.762 -0.458 0.000 1.493 162 H HN 0.526 nan 8.280 nan 0.000 0.515 163 T N 5.049 119.475 114.554 -0.213 0.000 2.772 163 T HA 0.293 4.643 4.350 0.000 0.000 0.288 163 T C 0.192 174.767 174.700 -0.208 0.000 0.994 163 T CA -0.534 61.514 62.100 -0.087 0.000 0.951 163 T CB 0.050 68.940 68.868 0.036 0.000 0.933 163 T HN 0.173 nan 8.240 nan 0.000 0.447 164 F N 3.987 124.012 119.950 0.125 0.000 2.399 164 F HA 0.361 4.888 4.527 0.000 0.000 0.342 164 F C -1.712 174.146 175.800 0.097 0.000 1.106 164 F CA -2.382 55.677 58.000 0.100 0.000 1.196 164 F CB 0.034 39.088 39.000 0.090 0.000 1.163 164 F HN 0.321 nan 8.300 nan 0.000 0.547 165 P HA 0.121 nan 4.420 nan 0.000 0.268 165 P C -0.739 176.685 177.300 0.206 0.000 1.205 165 P CA -0.154 63.050 63.100 0.173 0.000 0.771 165 P CB 0.532 32.315 31.700 0.139 0.000 0.858 166 A N 3.017 125.955 122.820 0.196 0.000 2.425 166 A HA 0.341 4.661 4.320 0.000 0.000 0.242 166 A C -0.179 177.564 177.584 0.265 0.000 1.077 166 A CA 0.069 52.256 52.037 0.249 0.000 0.781 166 A CB 0.099 19.250 19.000 0.251 0.000 1.020 166 A HN 0.390 nan 8.150 nan 0.000 0.494 167 V N 2.447 122.510 119.914 0.249 0.000 2.540 167 V HA 0.351 4.471 4.120 0.000 0.000 0.302 167 V C -0.523 175.618 176.094 0.078 0.000 1.035 167 V CA -0.559 61.841 62.300 0.167 0.000 0.873 167 V CB 1.537 33.417 31.823 0.094 0.000 0.992 167 V HN 0.828 nan 8.190 nan 0.000 0.428 168 L N 5.173 126.366 121.223 -0.048 0.000 2.290 168 L HA 0.536 4.876 4.340 0.000 0.000 0.284 168 L C -0.232 176.518 176.870 -0.200 0.000 1.078 168 L CA 0.765 55.385 54.840 -0.367 0.000 0.815 168 L CB 0.789 42.568 42.059 -0.467 0.000 1.162 168 L HN 0.727 nan 8.230 nan 0.000 0.435 169 Q N 3.393 123.069 119.800 -0.206 0.000 2.271 169 Q HA 0.348 4.688 4.340 0.000 0.000 0.268 169 Q C -0.294 175.625 176.000 -0.136 0.000 1.021 169 Q CA -0.218 55.510 55.803 -0.126 0.000 0.802 169 Q CB 1.924 30.617 28.738 -0.074 0.000 1.282 169 Q HN 0.822 nan 8.270 nan 0.000 0.431 170 S N 1.541 117.170 115.700 -0.118 0.000 3.524 170 S HA -0.217 4.253 4.470 0.000 0.000 0.377 170 S C -0.073 174.432 174.600 -0.159 0.000 0.949 170 S CA 0.920 59.051 58.200 -0.115 0.000 1.264 170 S CB -1.392 61.759 63.200 -0.081 0.000 0.918 170 S HN 0.978 nan 8.310 nan 0.000 0.517 171 D N -1.179 119.091 120.400 -0.216 0.000 3.077 171 D HA -0.183 4.457 4.640 0.000 0.000 0.217 171 D C -0.065 176.042 176.300 -0.323 0.000 1.162 171 D CA 1.941 55.749 54.000 -0.321 0.000 0.943 171 D CB -1.205 39.407 40.800 -0.313 0.000 1.122 171 D HN 0.867 nan 8.370 nan 0.000 0.413 172 L N -0.544 120.531 121.223 -0.247 0.000 2.422 172 L HA 0.468 4.808 4.340 0.000 0.000 0.264 172 L C -0.341 176.349 176.870 -0.300 0.000 0.984 172 L CA -1.082 53.655 54.840 -0.172 0.000 0.819 172 L CB 1.582 43.586 42.059 -0.092 0.000 1.330 172 L HN -0.228 nan 8.230 nan 0.000 0.410 173 Y N 0.334 120.445 120.300 -0.316 0.000 2.335 173 Y HA 0.564 5.114 4.550 0.000 0.000 0.323 173 Y C 0.388 176.000 175.900 -0.480 0.000 1.224 173 Y CA -0.168 57.633 58.100 -0.499 0.000 1.241 173 Y CB 2.071 39.958 38.460 -0.954 0.000 1.235 173 Y HN 0.380 nan 8.280 nan 0.000 0.492 174 T N 4.378 118.942 114.554 0.015 0.000 2.952 174 T HA 0.633 4.983 4.350 0.000 0.000 0.305 174 T C -1.529 173.314 174.700 0.238 0.000 1.064 174 T CA -0.676 61.514 62.100 0.150 0.000 1.008 174 T CB 1.097 70.026 68.868 0.101 0.000 1.078 174 T HN 0.476 nan 8.240 nan 0.000 0.459 175 L N 0.474 121.879 121.223 0.304 0.000 2.403 175 L HA 1.055 5.395 4.340 0.000 0.000 0.253 175 L C -0.560 176.449 176.870 0.232 0.000 1.045 175 L CA -0.935 54.066 54.840 0.268 0.000 0.845 175 L CB 1.625 43.858 42.059 0.289 0.000 1.447 175 L HN 0.663 nan 8.230 nan 0.000 0.411 176 S N -0.690 115.177 115.700 0.278 0.000 2.618 176 S HA 0.902 5.372 4.470 0.000 0.000 0.277 176 S C -0.810 174.057 174.600 0.444 0.000 1.138 176 S CA -0.396 57.981 58.200 0.294 0.000 0.844 176 S CB 1.395 64.723 63.200 0.213 0.000 1.127 176 S HN 1.158 nan 8.310 nan 0.000 0.474 177 S N 0.666 116.621 115.700 0.425 0.000 2.547 177 S HA 0.787 5.257 4.470 0.000 0.000 0.281 177 S C -0.863 174.039 174.600 0.503 0.000 1.118 177 S CA -0.391 58.094 58.200 0.475 0.000 0.947 177 S CB 1.285 64.764 63.200 0.465 0.000 1.053 177 S HN 1.412 nan 8.310 nan 0.000 0.482 178 S N 2.541 118.458 115.700 0.362 0.000 2.568 178 S HA 0.865 5.335 4.470 0.000 0.000 0.302 178 S C -0.909 173.558 174.600 -0.222 0.000 1.082 178 S CA -0.738 57.539 58.200 0.128 0.000 1.009 178 S CB 1.598 64.945 63.200 0.246 0.000 1.069 178 S HN 1.044 nan 8.310 nan 0.000 0.500 179 V N 1.671 121.258 119.914 -0.544 0.000 2.760 179 V HA 0.719 4.839 4.120 0.000 0.000 0.309 179 V C -1.144 174.672 176.094 -0.464 0.000 1.077 179 V CA -0.137 61.731 62.300 -0.719 0.000 0.910 179 V CB 2.247 33.202 31.823 -1.447 0.000 1.008 179 V HN 1.140 nan 8.190 nan 0.000 0.424 180 T N 6.282 120.647 114.554 -0.315 0.000 2.786 180 T HA 0.705 5.055 4.350 0.000 0.000 0.283 180 T C -0.485 174.111 174.700 -0.173 0.000 0.992 180 T CA -0.269 61.709 62.100 -0.204 0.000 0.954 180 T CB 1.282 70.084 68.868 -0.111 0.000 0.934 180 T HN 1.165 nan 8.240 nan 0.000 0.440 181 V N 1.350 121.179 119.914 -0.143 0.000 3.160 181 V HA 0.827 4.947 4.120 0.000 0.000 0.310 181 V C -3.216 172.867 176.094 -0.018 0.000 1.181 181 V CA -3.419 58.834 62.300 -0.079 0.000 1.047 181 V CB 1.910 33.690 31.823 -0.071 0.000 1.068 181 V HN 0.444 nan 8.190 nan 0.000 0.441 182 P HA 0.234 nan 4.420 nan 0.000 0.271 182 P C 0.964 178.311 177.300 0.077 0.000 1.220 182 P CA 0.397 63.517 63.100 0.034 0.000 0.768 182 P CB 1.121 32.838 31.700 0.028 0.000 0.848 183 S N 1.554 117.305 115.700 0.085 0.000 2.440 183 S HA -0.200 4.270 4.470 0.000 0.000 0.240 183 S C 1.698 176.366 174.600 0.113 0.000 1.014 183 S CA 1.622 59.903 58.200 0.134 0.000 0.980 183 S CB -1.265 62.000 63.200 0.107 0.000 0.775 183 S HN 0.517 nan 8.310 nan 0.000 0.499 184 S N 1.702 117.445 115.700 0.073 0.000 2.481 184 S HA -0.078 4.392 4.470 0.000 0.000 0.231 184 S C 1.850 176.483 174.600 0.055 0.000 0.996 184 S CA 1.043 59.272 58.200 0.048 0.000 0.942 184 S CB -1.087 62.133 63.200 0.032 0.000 0.768 184 S HN 0.832 nan 8.310 nan 0.000 0.520 185 T N -3.959 110.650 114.554 0.091 0.000 3.037 185 T HA 0.213 4.563 4.350 0.000 0.000 0.251 185 T C -0.167 174.638 174.700 0.176 0.000 1.079 185 T CA -0.472 61.691 62.100 0.105 0.000 1.067 185 T CB -0.309 68.616 68.868 0.096 0.000 0.948 185 T HN 0.589 nan 8.240 nan 0.000 0.496 186 W N 2.232 123.533 121.300 0.001 0.000 2.998 186 W HA 0.527 5.187 4.660 -0.000 0.000 0.335 186 W C -2.535 173.989 176.519 0.008 0.000 1.110 186 W CA -2.393 54.957 57.345 0.008 0.000 1.230 186 W CB 2.106 31.567 29.460 0.003 0.000 1.405 186 W HN -0.258 nan 8.180 nan 0.000 0.493 187 P HA -0.081 nan 4.420 nan 0.000 0.249 187 P C 1.361 178.389 177.300 -0.453 0.000 1.241 187 P CA 1.027 63.348 63.100 -1.298 0.000 0.781 187 P CB 0.519 31.413 31.700 -1.344 0.000 1.088 188 S N 0.195 115.758 115.700 -0.229 0.000 2.380 188 S HA -0.153 4.317 4.470 0.000 0.000 0.229 188 S C 1.022 175.594 174.600 -0.046 0.000 1.050 188 S CA 1.258 59.398 58.200 -0.099 0.000 1.100 188 S CB -0.372 62.807 63.200 -0.036 0.000 0.984 188 S HN 0.144 nan 8.310 nan 0.000 0.434 189 E N 0.736 120.947 120.200 0.018 0.000 2.227 189 E HA 0.329 4.679 4.350 0.000 0.000 0.268 189 E C -0.370 176.310 176.600 0.133 0.000 0.990 189 E CA -0.271 56.169 56.400 0.067 0.000 0.856 189 E CB 1.279 31.032 29.700 0.088 0.000 1.159 189 E HN 0.301 nan 8.360 nan 0.000 0.401 190 T N 0.346 114.981 114.554 0.135 0.000 2.907 190 T HA 0.329 4.679 4.350 0.000 0.000 0.298 190 T C -0.632 174.221 174.700 0.254 0.000 1.017 190 T CA -0.379 61.837 62.100 0.192 0.000 1.118 190 T CB 0.289 69.234 68.868 0.128 0.000 0.948 190 T HN 0.106 nan 8.240 nan 0.000 0.531 191 V N 5.078 125.194 119.914 0.337 0.000 2.525 191 V HA 0.519 4.639 4.120 0.000 0.000 0.299 191 V C -0.153 176.134 176.094 0.321 0.000 1.034 191 V CA -0.701 61.779 62.300 0.299 0.000 0.863 191 V CB 2.205 34.139 31.823 0.185 0.000 0.999 191 V HN 1.065 nan 8.190 nan 0.000 0.423 192 T N 3.437 118.172 114.554 0.302 0.000 2.886 192 T HA 0.415 4.765 4.350 0.000 0.000 0.292 192 T C -0.331 174.366 174.700 -0.006 0.000 1.012 192 T CA -0.473 61.726 62.100 0.166 0.000 0.982 192 T CB 1.393 70.310 68.868 0.082 0.000 1.018 192 T HN 0.936 nan 8.240 nan 0.000 0.451 193 c N 3.120 121.502 118.600 -0.363 0.000 2.350 193 c HA 0.706 5.276 4.570 0.000 0.000 0.348 193 c C -0.086 173.716 174.090 -0.480 0.000 1.260 193 c CA -1.140 54.621 56.329 -0.947 0.000 1.966 193 c CB -0.286 41.300 42.510 -1.541 0.000 2.380 193 c HN 0.770 nan 8.230 nan 0.000 0.535 194 N N 2.729 121.168 118.700 -0.434 0.000 2.444 194 N HA 0.518 5.258 4.740 0.000 0.000 0.262 194 N C -1.075 174.279 175.510 -0.259 0.000 0.974 194 N CA -0.222 52.676 53.050 -0.254 0.000 0.933 194 N CB 1.976 40.361 38.487 -0.169 0.000 1.137 194 N HN 0.655 nan 8.380 nan 0.000 0.498 195 V N 0.927 120.716 119.914 -0.208 0.000 2.540 195 V HA 0.764 4.884 4.120 0.000 0.000 0.302 195 V C -0.180 175.831 176.094 -0.139 0.000 1.035 195 V CA -0.846 61.340 62.300 -0.191 0.000 0.873 195 V CB 1.515 33.215 31.823 -0.205 0.000 0.992 195 V HN 0.777 nan 8.190 nan 0.000 0.428 196 A N 2.806 125.551 122.820 -0.125 0.000 2.386 196 A HA 0.792 5.112 4.320 0.000 0.000 0.311 196 A C -1.172 176.376 177.584 -0.061 0.000 1.068 196 A CA -0.522 51.465 52.037 -0.084 0.000 0.743 196 A CB 1.204 20.158 19.000 -0.078 0.000 1.258 196 A HN 1.042 nan 8.150 nan 0.000 0.429 197 H N 4.122 123.099 119.070 -0.155 0.000 2.791 197 H HA 0.415 4.971 4.556 0.000 0.000 0.272 197 H C -2.077 173.192 175.328 -0.098 0.000 1.188 197 H CA -1.933 54.015 56.048 -0.167 0.000 1.436 197 H CB 1.435 31.088 29.762 -0.181 0.000 1.467 197 H HN 0.337 nan 8.280 nan 0.000 0.500 198 P HA -0.252 nan 4.420 nan 0.000 0.217 198 P C 1.269 178.386 177.300 -0.307 0.000 1.151 198 P CA 1.875 64.836 63.100 -0.233 0.000 0.849 198 P CB 0.178 31.778 31.700 -0.166 0.000 0.787 199 A N 0.578 123.079 122.820 -0.533 0.000 1.978 199 A HA -0.146 4.174 4.320 0.000 0.000 0.220 199 A C 2.173 179.609 177.584 -0.248 0.000 1.170 199 A CA 2.334 54.136 52.037 -0.391 0.000 0.636 199 A CB -1.234 17.515 19.000 -0.420 0.000 0.810 199 A HN 0.450 nan 8.150 nan 0.000 0.448 200 S N -2.638 112.902 115.700 -0.267 0.000 2.593 200 S HA 0.319 4.789 4.470 0.000 0.000 0.236 200 S C 0.509 175.103 174.600 -0.009 0.000 0.991 200 S CA 0.721 58.919 58.200 -0.003 0.000 0.963 200 S CB -0.204 63.131 63.200 0.225 0.000 0.865 200 S HN 0.695 nan 8.310 nan 0.000 0.488 201 S N 1.111 116.771 115.700 -0.066 0.000 3.533 201 S HA -0.143 4.327 4.470 0.000 0.000 0.347 201 S C 0.240 174.829 174.600 -0.018 0.000 1.101 201 S CA 1.050 59.223 58.200 -0.045 0.000 1.009 201 S CB -2.308 60.873 63.200 -0.032 0.000 0.916 201 S HN 0.781 nan 8.310 nan 0.000 0.496 202 T N 2.457 117.015 114.554 0.006 0.000 2.832 202 T HA 0.390 4.740 4.350 0.000 0.000 0.296 202 T C 0.232 174.921 174.700 -0.019 0.000 0.968 202 T CA -0.001 62.106 62.100 0.013 0.000 1.107 202 T CB 0.763 69.662 68.868 0.053 0.000 0.916 202 T HN 0.220 nan 8.240 nan 0.000 0.517 203 K N 2.455 122.837 120.400 -0.030 0.000 2.507 203 K HA 0.629 4.949 4.320 0.000 0.000 0.252 203 K C -1.463 175.106 176.600 -0.051 0.000 0.943 203 K CA -0.683 55.576 56.287 -0.046 0.000 0.808 203 K CB 2.216 34.692 32.500 -0.039 0.000 1.142 203 K HN 0.282 nan 8.250 nan 0.000 0.426 204 V N 2.557 122.428 119.914 -0.073 0.000 2.638 204 V HA 0.310 4.430 4.120 0.000 0.000 0.306 204 V C -1.132 174.907 176.094 -0.092 0.000 1.052 204 V CA -0.887 61.367 62.300 -0.078 0.000 0.885 204 V CB 2.122 33.885 31.823 -0.100 0.000 0.999 204 V HN 0.708 nan 8.190 nan 0.000 0.424 205 D N 3.634 123.993 120.400 -0.069 0.000 2.471 205 D HA 0.372 5.012 4.640 0.000 0.000 0.245 205 D C -0.537 175.733 176.300 -0.050 0.000 1.116 205 D CA -0.554 53.404 54.000 -0.070 0.000 0.853 205 D CB 2.227 43.002 40.800 -0.041 0.000 1.123 205 D HN 0.328 nan 8.370 nan 0.000 0.540 206 K N 2.070 122.428 120.400 -0.070 0.000 2.367 206 K HA 0.189 4.509 4.320 0.000 0.000 0.263 206 K C -0.402 176.214 176.600 0.027 0.000 1.000 206 K CA -0.706 55.568 56.287 -0.021 0.000 0.891 206 K CB 0.913 33.391 32.500 -0.036 0.000 1.117 206 K HN 0.085 nan 8.250 nan 0.000 0.443 207 K N 5.399 125.842 120.400 0.071 0.000 2.322 207 K HA 0.179 4.499 4.320 0.000 0.000 0.283 207 K C -0.367 176.343 176.600 0.184 0.000 1.042 207 K CA -0.510 55.855 56.287 0.130 0.000 0.958 207 K CB 0.504 33.074 32.500 0.117 0.000 0.984 207 K HN 0.526 nan 8.250 nan 0.000 0.473 208 I N 5.858 126.587 120.570 0.265 0.000 2.308 208 I HA 0.079 4.249 4.170 0.000 0.000 0.293 208 I C 0.078 176.483 176.117 0.479 0.000 1.078 208 I CA -0.328 61.160 61.300 0.313 0.000 1.292 208 I CB 0.524 38.662 38.000 0.230 0.000 1.423 208 I HN 0.354 nan 8.210 nan 0.000 0.493 209 V N 9.923 130.050 119.914 0.355 0.000 2.472 209 V HA 0.552 4.672 4.120 0.000 0.000 0.290 209 V C -1.906 174.390 176.094 0.337 0.000 1.037 209 V CA -1.760 60.716 62.300 0.294 0.000 0.908 209 V CB 1.924 33.839 31.823 0.154 0.000 0.985 209 V HN 0.575 nan 8.190 nan 0.000 0.454 210 P HA 0.234 nan 4.420 nan 0.000 0.272 210 P C 0.248 177.617 177.300 0.114 0.000 1.223 210 P CA -0.297 62.900 63.100 0.161 0.000 0.784 210 P CB 0.662 32.224 31.700 -0.230 0.000 0.923 211 R N 1.046 121.626 120.500 0.133 0.000 2.081 211 R HA -0.051 4.289 4.340 0.000 0.000 0.235 211 R C 0.870 177.196 176.300 0.043 0.000 1.131 211 R CA 1.388 57.539 56.100 0.085 0.000 0.960 211 R CB -0.604 29.746 30.300 0.083 0.000 0.856 211 R HN 0.564 nan 8.270 nan 0.000 0.436 212 D N -0.519 119.897 120.400 0.026 0.000 2.772 212 D HA 0.163 4.803 4.640 0.000 0.000 0.255 212 D C 0.929 177.210 176.300 -0.030 0.000 1.206 212 D CA -0.110 53.890 54.000 -0.000 0.000 1.126 212 D CB -0.240 40.558 40.800 -0.003 0.000 1.012 212 D HN 0.026 nan 8.370 nan 0.000 0.322 213 C N 0.000 119.267 119.300 -0.055 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 58.966 59.018 -0.087 0.000 1.963 213 C CB 0.000 27.640 27.740 -0.167 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568