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 2wjg_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMKSYEIALI GNPNVGKSTI FNALTGENVY IGNWPGVTVE KKEGEFEYNG DATA SEQUENCE EKFKVVDLPG VYSLTANSID EIIARDYIIN EKPDLVVNIV DATALERNLY DATA SEQUENCE LTLQLMEMGA NLLLALNKMD LAKSLGIEID VDKLEKILGV KVVPLSAAKK DATA SEQUENCE MGIEELKKAI SIAVKD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.304 175.328 -0.040 0.000 0.993 0 H CA 0.000 56.030 56.048 -0.031 0.000 1.023 0 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 1 M N 2.333 122.019 119.600 0.143 0.000 2.184 1 M HA 0.180 4.660 4.480 -0.000 0.000 0.351 1 M C 0.466 176.716 176.300 -0.082 0.000 1.395 1 M CA -0.167 55.153 55.300 0.033 0.000 1.117 1 M CB 0.720 33.359 32.600 0.065 0.000 1.708 1 M HN 0.239 nan 8.290 nan 0.000 0.468 2 K N 2.035 122.359 120.400 -0.126 0.000 2.524 2 K HA 0.075 4.395 4.320 -0.000 0.000 0.279 2 K C -0.418 175.978 176.600 -0.340 0.000 0.993 2 K CA 0.438 56.581 56.287 -0.239 0.000 1.030 2 K CB 0.642 33.042 32.500 -0.168 0.000 0.891 2 K HN 0.636 nan 8.250 nan 0.000 0.488 3 S N 2.818 118.205 115.700 -0.521 0.000 2.521 3 S HA 0.583 5.053 4.470 -0.000 0.000 0.295 3 S C -1.690 172.470 174.600 -0.732 0.000 1.098 3 S CA -0.634 57.279 58.200 -0.478 0.000 0.999 3 S CB 0.469 63.521 63.200 -0.247 0.000 1.034 3 S HN 0.397 nan 8.310 nan 0.000 0.483 4 Y N 1.312 121.382 120.300 -0.384 0.000 2.499 4 Y HA 0.461 5.011 4.550 0.001 0.000 0.347 4 Y C 0.163 175.975 175.900 -0.146 0.000 0.987 4 Y CA -0.867 57.050 58.100 -0.306 0.000 1.044 4 Y CB 1.678 39.833 38.460 -0.508 0.000 1.245 4 Y HN 0.501 nan 8.280 nan 0.000 0.461 5 E N 4.400 124.683 120.200 0.138 0.000 2.129 5 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 5 E C -1.029 175.704 176.600 0.222 0.000 0.900 5 E CA -0.593 55.904 56.400 0.162 0.000 0.755 5 E CB 2.128 31.915 29.700 0.145 0.000 1.117 5 E HN 0.624 nan 8.360 nan 0.000 0.410 6 I N -0.904 119.811 120.570 0.240 0.000 2.846 6 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 6 I C -1.025 175.230 176.117 0.229 0.000 1.053 6 I CA -0.906 60.538 61.300 0.240 0.000 1.050 6 I CB 2.136 40.287 38.000 0.253 0.000 1.239 6 I HN 0.411 nan 8.210 nan 0.000 0.439 7 A N 6.133 129.075 122.820 0.203 0.000 2.371 7 A HA 0.788 5.108 4.320 -0.000 0.000 0.311 7 A C -0.997 176.658 177.584 0.118 0.000 1.068 7 A CA -0.727 51.401 52.037 0.151 0.000 0.744 7 A CB 1.351 20.454 19.000 0.171 0.000 1.239 7 A HN 0.753 nan 8.150 nan 0.000 0.435 8 L N 2.609 123.893 121.223 0.102 0.000 2.309 8 L HA 0.700 5.040 4.340 -0.000 0.000 0.282 8 L C -0.422 176.473 176.870 0.042 0.000 1.036 8 L CA -0.441 54.451 54.840 0.087 0.000 0.806 8 L CB 1.431 43.566 42.059 0.127 0.000 1.220 8 L HN 0.727 nan 8.230 nan 0.000 0.429 9 I N 1.277 121.864 120.570 0.029 0.000 2.775 9 I HA 0.771 4.941 4.170 -0.000 0.000 0.295 9 I C -0.666 175.447 176.117 -0.008 0.000 1.287 9 I CA -0.049 61.252 61.300 0.002 0.000 1.029 9 I CB 2.299 40.303 38.000 0.007 0.000 1.282 9 I HN 0.709 nan 8.210 nan 0.000 0.426 10 G N 4.466 113.243 108.800 -0.037 0.000 2.495 10 G HA2 0.240 4.200 3.960 -0.000 0.000 0.294 10 G HA3 0.240 4.200 3.960 -0.000 0.000 0.294 10 G C -1.688 173.137 174.900 -0.125 0.000 1.397 10 G CA -0.838 44.230 45.100 -0.052 0.000 0.790 10 G HN 0.526 nan 8.290 nan 0.000 0.486 11 N N 0.674 119.275 118.700 -0.165 0.000 2.307 11 N HA 0.313 5.053 4.740 -0.000 0.000 0.230 11 N C -2.410 172.909 175.510 -0.319 0.000 1.297 11 N CA -0.666 52.153 53.050 -0.386 0.000 0.884 11 N CB -0.012 38.280 38.487 -0.325 0.000 1.115 11 N HN 0.159 nan 8.380 nan 0.000 0.436 12 P HA 0.108 nan 4.420 nan 0.000 0.269 12 P C 0.055 177.292 177.300 -0.106 0.000 1.209 12 P CA 0.286 63.261 63.100 -0.209 0.000 0.776 12 P CB 0.245 31.841 31.700 -0.174 0.000 0.876 13 N N 0.420 119.086 118.700 -0.056 0.000 2.818 13 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 13 N C 0.260 175.762 175.510 -0.014 0.000 1.108 13 N CA 0.967 54.004 53.050 -0.020 0.000 0.745 13 N CB -1.437 37.053 38.487 0.004 0.000 1.104 13 N HN 0.182 nan 8.380 nan 0.000 0.557 14 V N -4.103 115.796 119.914 -0.025 0.000 3.621 14 V HA 0.681 4.801 4.120 -0.000 0.000 0.285 14 V C 1.582 177.672 176.094 -0.008 0.000 1.346 14 V CA 1.082 63.374 62.300 -0.014 0.000 1.104 14 V CB 0.504 32.315 31.823 -0.020 0.000 0.913 14 V HN 0.714 nan 8.190 nan 0.000 0.432 15 G N 0.910 109.706 108.800 -0.007 0.000 2.154 15 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.186 15 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.186 15 G C 0.734 175.641 174.900 0.012 0.000 1.000 15 G CA 0.421 45.522 45.100 0.002 0.000 0.664 15 G HN 0.550 nan 8.290 nan 0.000 0.513 16 K N 0.657 121.063 120.400 0.009 0.000 2.057 16 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 16 K C 2.647 179.288 176.600 0.068 0.000 1.049 16 K CA 2.045 58.350 56.287 0.030 0.000 0.931 16 K CB -0.304 32.199 32.500 0.005 0.000 0.714 16 K HN 0.317 nan 8.250 nan 0.000 0.440 17 S N -0.331 115.390 115.700 0.034 0.000 2.368 17 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 17 S C 1.728 176.392 174.600 0.106 0.000 1.030 17 S CA 2.020 60.250 58.200 0.049 0.000 0.999 17 S CB -0.468 62.731 63.200 -0.002 0.000 0.844 17 S HN 0.489 nan 8.310 nan 0.000 0.459 18 T N 2.585 117.175 114.554 0.060 0.000 2.684 18 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 18 T C 1.750 176.480 174.700 0.050 0.000 1.036 18 T CA 1.641 63.770 62.100 0.047 0.000 1.148 18 T CB -0.414 68.466 68.868 0.019 0.000 0.863 18 T HN 0.393 nan 8.240 nan 0.000 0.436 19 I N 0.127 120.725 120.570 0.047 0.000 2.226 19 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 19 I C 2.172 178.312 176.117 0.038 0.000 1.100 19 I CA 1.293 62.603 61.300 0.017 0.000 1.374 19 I CB -0.420 37.585 38.000 0.008 0.000 1.057 19 I HN 0.160 nan 8.210 nan 0.000 0.413 20 F N 2.538 122.476 119.950 -0.020 0.000 2.091 20 F HA -0.311 4.215 4.527 -0.001 0.000 0.299 20 F C 2.339 178.140 175.800 0.001 0.000 1.103 20 F CA 1.958 59.959 58.000 0.001 0.000 1.228 20 F CB -0.342 38.664 39.000 0.009 0.000 0.984 20 F HN 0.104 nan 8.300 nan 0.000 0.477 21 N N 0.819 119.645 118.700 0.210 0.000 2.120 21 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 21 N C 1.966 177.453 175.510 -0.039 0.000 1.024 21 N CA 1.504 54.614 53.050 0.100 0.000 0.852 21 N CB -0.967 37.593 38.487 0.122 0.000 1.003 21 N HN 0.439 nan 8.380 nan 0.000 0.424 22 A N 0.644 123.431 122.820 -0.056 0.000 1.972 22 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 22 A C 2.199 179.676 177.584 -0.177 0.000 1.169 22 A CA 0.941 52.919 52.037 -0.098 0.000 0.635 22 A CB -0.531 18.412 19.000 -0.095 0.000 0.810 22 A HN 0.242 nan 8.150 nan 0.000 0.446 23 L N -0.820 120.253 121.223 -0.249 0.000 2.375 23 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 23 L C 2.462 179.197 176.870 -0.225 0.000 1.108 23 L CA 1.419 56.031 54.840 -0.380 0.000 0.830 23 L CB -0.081 41.703 42.059 -0.459 0.000 0.959 23 L HN 0.613 nan 8.230 nan 0.000 0.457 24 T N -5.127 109.295 114.554 -0.220 0.000 2.987 24 T HA 0.407 4.757 4.350 -0.000 0.000 0.248 24 T C 1.389 176.059 174.700 -0.050 0.000 0.997 24 T CA 0.472 62.485 62.100 -0.145 0.000 1.013 24 T CB 0.617 69.246 68.868 -0.399 0.000 1.077 24 T HN 0.323 nan 8.240 nan 0.000 0.483 25 G N 2.233 111.007 108.800 -0.044 0.000 2.574 25 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.301 25 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.301 25 G C 0.667 175.590 174.900 0.039 0.000 1.166 25 G CA 0.608 45.711 45.100 0.005 0.000 0.971 25 G HN 0.519 nan 8.290 nan 0.000 0.542 26 E N 1.689 121.914 120.200 0.042 0.000 2.340 26 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 26 E C 0.571 177.211 176.600 0.066 0.000 0.996 26 E CA 0.245 56.677 56.400 0.053 0.000 0.869 26 E CB -0.070 29.655 29.700 0.041 0.000 0.835 26 E HN 0.564 nan 8.360 nan 0.000 0.493 27 N N 1.981 120.718 118.700 0.062 0.000 2.739 27 N HA 0.096 4.836 4.740 -0.000 0.000 0.266 27 N C -0.871 174.701 175.510 0.104 0.000 1.168 27 N CA 0.163 53.255 53.050 0.070 0.000 1.055 27 N CB 1.137 39.658 38.487 0.057 0.000 1.393 27 N HN -0.149 nan 8.380 nan 0.000 0.514 28 V N 2.175 122.175 119.914 0.143 0.000 2.808 28 V HA 0.252 4.372 4.120 -0.000 0.000 0.308 28 V C -1.296 174.952 176.094 0.257 0.000 1.099 28 V CA -0.892 61.544 62.300 0.227 0.000 0.920 28 V CB 2.424 34.407 31.823 0.266 0.000 1.014 28 V HN 0.405 nan 8.190 nan 0.000 0.425 29 Y N 5.172 125.530 120.300 0.097 0.000 2.377 29 Y HA 0.740 5.290 4.550 -0.000 0.000 0.339 29 Y C -0.480 175.414 175.900 -0.010 0.000 1.011 29 Y CA -1.734 56.384 58.100 0.030 0.000 1.093 29 Y CB 1.650 40.115 38.460 0.007 0.000 1.201 29 Y HN 0.508 nan 8.280 nan 0.000 0.455 30 I N 6.589 126.903 120.570 -0.427 0.000 2.448 30 I HA 0.515 4.685 4.170 -0.000 0.000 0.281 30 I C 0.262 175.924 176.117 -0.758 0.000 1.027 30 I CA -0.398 60.603 61.300 -0.499 0.000 1.111 30 I CB 1.120 38.983 38.000 -0.227 0.000 1.236 30 I HN 0.776 nan 8.210 nan 0.000 0.452 31 G N 5.324 113.614 108.800 -0.849 0.000 3.212 31 G HA2 0.532 4.492 3.960 -0.000 0.000 0.188 31 G HA3 0.532 4.492 3.960 -0.000 0.000 0.188 31 G C -1.127 173.543 174.900 -0.383 0.000 1.254 31 G CA -0.461 44.282 45.100 -0.595 0.000 0.957 31 G HN 0.576 nan 8.290 nan 0.000 0.596 32 N N -1.426 117.101 118.700 -0.289 0.000 2.455 32 N HA 0.240 4.980 4.740 -0.000 0.000 0.278 32 N C -1.425 173.960 175.510 -0.208 0.000 1.291 32 N CA -0.809 52.120 53.050 -0.201 0.000 0.780 32 N CB 1.342 39.792 38.487 -0.061 0.000 1.520 32 N HN 0.506 nan 8.380 nan 0.000 0.486 33 W N 0.359 121.633 121.300 -0.044 0.000 2.170 33 W HA 0.264 4.924 4.660 -0.001 0.000 0.342 33 W C -1.237 175.282 176.519 -0.001 0.000 1.294 33 W CA -0.983 56.353 57.345 -0.014 0.000 1.246 33 W CB -0.108 29.345 29.460 -0.012 0.000 1.156 33 W HN 0.487 nan 8.180 nan 0.000 0.572 34 P HA -0.185 nan 4.420 nan 0.000 0.218 34 P C 1.211 178.579 177.300 0.113 0.000 1.146 34 P CA 2.296 65.484 63.100 0.147 0.000 0.820 34 P CB 0.161 31.959 31.700 0.163 0.000 0.778 35 G N -2.429 106.447 108.800 0.127 0.000 3.228 35 G HA2 0.345 4.305 3.960 -0.000 0.000 0.245 35 G HA3 0.345 4.305 3.960 -0.000 0.000 0.245 35 G C 0.205 175.147 174.900 0.070 0.000 1.051 35 G CA 0.258 45.407 45.100 0.081 0.000 0.809 35 G HN 0.302 nan 8.290 nan 0.000 0.531 36 V N -3.186 116.782 119.914 0.090 0.000 3.084 36 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 36 V C 0.974 177.109 176.094 0.068 0.000 1.311 36 V CA 0.230 62.573 62.300 0.073 0.000 1.062 36 V CB 1.041 32.909 31.823 0.076 0.000 1.113 36 V HN 0.055 nan 8.190 nan 0.000 0.468 37 T N -2.244 112.342 114.554 0.054 0.000 3.086 37 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 37 T C 0.434 175.167 174.700 0.055 0.000 1.074 37 T CA 0.198 62.321 62.100 0.039 0.000 0.988 37 T CB -0.205 68.675 68.868 0.020 0.000 0.988 37 T HN 0.697 nan 8.240 nan 0.000 0.530 38 V N 2.773 122.749 119.914 0.103 0.000 2.458 38 V HA 0.108 4.228 4.120 -0.000 0.000 0.287 38 V C 0.750 176.973 176.094 0.215 0.000 1.009 38 V CA -0.518 61.875 62.300 0.154 0.000 1.091 38 V CB -0.059 31.863 31.823 0.166 0.000 0.960 38 V HN 0.555 nan 8.190 nan 0.000 0.476 39 E N 4.700 124.957 120.200 0.096 0.000 2.413 39 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 39 E C -0.037 176.543 176.600 -0.034 0.000 1.015 39 E CA -0.195 56.195 56.400 -0.017 0.000 0.916 39 E CB 0.521 30.183 29.700 -0.063 0.000 0.947 39 E HN 0.608 nan 8.360 nan 0.000 0.440 40 K N 4.215 124.427 120.400 -0.313 0.000 2.507 40 K HA 0.228 4.548 4.320 -0.000 0.000 0.253 40 K C -1.169 175.163 176.600 -0.446 0.000 0.969 40 K CA -0.567 55.392 56.287 -0.546 0.000 0.908 40 K CB 0.773 32.545 32.500 -1.214 0.000 1.127 40 K HN 0.330 nan 8.250 nan 0.000 0.437 41 K N 2.794 122.965 120.400 -0.381 0.000 2.183 41 K HA 0.232 4.552 4.320 -0.000 0.000 0.274 41 K C -0.756 175.697 176.600 -0.244 0.000 1.009 41 K CA -0.378 55.646 56.287 -0.438 0.000 0.888 41 K CB 1.583 33.580 32.500 -0.839 0.000 1.078 41 K HN 0.484 nan 8.250 nan 0.000 0.459 42 E N 0.446 120.664 120.200 0.031 0.000 2.288 42 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 42 E C -0.575 176.304 176.600 0.465 0.000 0.885 42 E CA -0.773 55.786 56.400 0.265 0.000 0.767 42 E CB 2.182 31.983 29.700 0.169 0.000 1.220 42 E HN 0.723 nan 8.360 nan 0.000 0.427 43 G N 1.362 110.395 108.800 0.389 0.000 2.650 43 G HA2 0.634 4.594 3.960 -0.000 0.000 0.310 43 G HA3 0.634 4.594 3.960 -0.000 0.000 0.310 43 G C -1.608 173.344 174.900 0.087 0.000 1.270 43 G CA -0.745 44.471 45.100 0.194 0.000 0.810 43 G HN 0.540 nan 8.290 nan 0.000 0.493 44 E N -1.647 118.575 120.200 0.037 0.000 2.419 44 E HA 0.531 4.881 4.350 -0.000 0.000 0.285 44 E C -1.497 175.173 176.600 0.116 0.000 1.079 44 E CA -1.052 55.372 56.400 0.039 0.000 0.864 44 E CB 1.414 31.128 29.700 0.022 0.000 1.216 44 E HN 1.061 nan 8.360 nan 0.000 0.428 45 F N -0.614 119.379 119.950 0.071 0.000 2.613 45 F HA 0.759 5.287 4.527 0.001 0.000 0.314 45 F C -0.698 175.222 175.800 0.200 0.000 1.075 45 F CA -1.090 56.956 58.000 0.076 0.000 0.945 45 F CB 1.621 40.620 39.000 -0.002 0.000 1.310 45 F HN 0.633 nan 8.300 nan 0.000 0.467 46 E N 1.097 121.487 120.200 0.315 0.000 2.235 46 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 46 E C -2.196 174.723 176.600 0.532 0.000 0.940 46 E CA -0.934 55.659 56.400 0.322 0.000 0.819 46 E CB 2.672 32.491 29.700 0.199 0.000 1.206 46 E HN 0.803 nan 8.360 nan 0.000 0.409 47 Y N 2.207 122.710 120.300 0.337 0.000 2.275 47 Y HA 0.192 4.743 4.550 0.000 0.000 0.319 47 Y C -0.841 175.204 175.900 0.242 0.000 1.204 47 Y CA -0.559 57.699 58.100 0.264 0.000 1.136 47 Y CB 1.024 39.630 38.460 0.244 0.000 1.228 47 Y HN 0.971 nan 8.280 nan 0.000 0.413 48 N N 4.070 122.675 118.700 -0.158 0.000 2.780 48 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 48 N C 0.919 176.455 175.510 0.043 0.000 1.102 48 N CA 2.088 55.067 53.050 -0.119 0.000 0.697 48 N CB -1.075 37.327 38.487 -0.142 0.000 1.028 48 N HN 1.717 nan 8.380 nan 0.000 0.554 49 G N -1.477 107.363 108.800 0.067 0.000 2.396 49 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.242 49 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.242 49 G C -0.062 174.903 174.900 0.108 0.000 1.069 49 G CA 0.635 45.781 45.100 0.076 0.000 0.633 49 G HN 0.624 nan 8.290 nan 0.000 0.517 50 E N 1.005 121.312 120.200 0.177 0.000 2.331 50 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 50 E C 0.195 176.871 176.600 0.127 0.000 1.036 50 E CA -0.316 56.175 56.400 0.150 0.000 0.864 50 E CB 1.129 30.981 29.700 0.254 0.000 1.035 50 E HN 0.343 nan 8.360 nan 0.000 0.408 51 K N 2.616 122.974 120.400 -0.071 0.000 2.172 51 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 51 K C -1.325 175.069 176.600 -0.343 0.000 1.013 51 K CA -0.339 55.890 56.287 -0.097 0.000 0.913 51 K CB 0.523 32.975 32.500 -0.081 0.000 1.055 51 K HN 0.334 nan 8.250 nan 0.000 0.461 52 F N 3.516 123.270 119.950 -0.327 0.000 2.496 52 F HA 0.294 4.821 4.527 0.001 0.000 0.341 52 F C 0.199 175.792 175.800 -0.345 0.000 1.134 52 F CA -0.875 56.849 58.000 -0.460 0.000 0.968 52 F CB 1.522 39.820 39.000 -1.171 0.000 1.205 52 F HN 0.188 nan 8.300 nan 0.000 0.436 53 K N 3.690 124.091 120.400 0.002 0.000 2.227 53 K HA 0.541 4.861 4.320 -0.000 0.000 0.280 53 K C -1.025 175.656 176.600 0.135 0.000 1.041 53 K CA -0.261 56.061 56.287 0.058 0.000 0.905 53 K CB 1.500 34.039 32.500 0.065 0.000 1.068 53 K HN 0.416 nan 8.250 nan 0.000 0.470 54 V N 4.467 124.475 119.914 0.156 0.000 2.417 54 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 54 V C -0.188 176.090 176.094 0.307 0.000 1.024 54 V CA -0.998 61.436 62.300 0.223 0.000 0.861 54 V CB 1.826 33.741 31.823 0.154 0.000 0.985 54 V HN 0.385 nan 8.190 nan 0.000 0.436 55 V N 3.219 123.282 119.914 0.248 0.000 2.495 55 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 55 V C -0.494 175.674 176.094 0.123 0.000 1.031 55 V CA -0.556 61.837 62.300 0.154 0.000 0.871 55 V CB 2.013 33.831 31.823 -0.008 0.000 0.988 55 V HN 0.946 nan 8.190 nan 0.000 0.432 56 D N 4.129 124.555 120.400 0.043 0.000 2.347 56 D HA 0.429 5.069 4.640 -0.000 0.000 0.235 56 D C -0.569 175.736 176.300 0.008 0.000 1.149 56 D CA -0.200 53.783 54.000 -0.028 0.000 0.850 56 D CB 0.998 41.613 40.800 -0.309 0.000 1.061 56 D HN 0.168 nan 8.370 nan 0.000 0.487 57 L N 5.582 126.808 121.223 0.005 0.000 2.399 57 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 57 L C -1.873 174.987 176.870 -0.017 0.000 1.114 57 L CA -2.177 52.664 54.840 0.002 0.000 0.804 57 L CB 0.660 42.671 42.059 -0.080 0.000 1.146 57 L HN 0.404 nan 8.230 nan 0.000 0.451 58 P HA 0.073 nan 4.420 nan 0.000 0.265 58 P C -0.150 177.095 177.300 -0.091 0.000 1.193 58 P CA -0.184 62.873 63.100 -0.071 0.000 0.765 58 P CB 0.356 31.970 31.700 -0.145 0.000 0.823 59 G N 2.196 110.938 108.800 -0.096 0.000 2.313 59 G HA2 0.436 4.396 3.960 -0.000 0.000 0.250 59 G HA3 0.436 4.396 3.960 -0.000 0.000 0.250 59 G C -0.300 174.491 174.900 -0.181 0.000 1.281 59 G CA -0.113 44.901 45.100 -0.143 0.000 0.917 59 G HN 0.482 nan 8.290 nan 0.000 0.501 60 V N 0.455 120.243 119.914 -0.210 0.000 3.049 60 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 60 V C -0.179 175.782 176.094 -0.221 0.000 1.148 60 V CA -1.168 61.028 62.300 -0.174 0.000 0.990 60 V CB 1.451 33.237 31.823 -0.062 0.000 1.039 60 V HN 0.614 nan 8.190 nan 0.000 0.430 61 Y N 1.691 121.994 120.300 0.006 0.000 2.509 61 Y HA 0.498 5.047 4.550 -0.001 0.000 0.270 61 Y C 1.398 177.342 175.900 0.073 0.000 1.103 61 Y CA 0.758 58.866 58.100 0.013 0.000 1.278 61 Y CB 0.667 39.103 38.460 -0.040 0.000 1.087 61 Y HN 0.991 nan 8.280 nan 0.000 0.542 62 S N -1.267 114.563 115.700 0.217 0.000 2.625 62 S HA 0.496 4.966 4.470 -0.000 0.000 0.271 62 S C -1.090 173.593 174.600 0.137 0.000 1.161 62 S CA -0.890 57.457 58.200 0.246 0.000 0.820 62 S CB 1.095 64.451 63.200 0.260 0.000 1.137 62 S HN 0.050 nan 8.310 nan 0.000 0.470 63 L N 2.486 123.782 121.223 0.122 0.000 3.030 63 L HA 0.327 4.667 4.340 -0.000 0.000 0.252 63 L C 0.978 177.880 176.870 0.054 0.000 1.316 63 L CA -0.262 54.615 54.840 0.061 0.000 0.975 63 L CB -0.150 41.934 42.059 0.041 0.000 1.357 63 L HN 1.056 nan 8.230 nan 0.000 0.534 64 T N -2.853 111.739 114.554 0.062 0.000 3.753 64 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 64 T C 0.699 175.413 174.700 0.022 0.000 1.202 64 T CA 0.196 62.323 62.100 0.045 0.000 0.945 64 T CB 1.104 70.005 68.868 0.056 0.000 2.279 64 T HN 0.140 nan 8.240 nan 0.000 0.509 65 A N 0.090 122.919 122.820 0.016 0.000 2.806 65 A HA 0.458 4.778 4.320 -0.000 0.000 0.266 65 A C 0.515 178.100 177.584 0.002 0.000 0.926 65 A CA -0.647 51.391 52.037 0.003 0.000 1.068 65 A CB -0.842 18.158 19.000 -0.000 0.000 1.189 65 A HN 0.740 nan 8.150 nan 0.000 0.481 66 N N 0.673 119.377 118.700 0.007 0.000 2.336 66 N HA 0.092 4.832 4.740 -0.000 0.000 0.189 66 N C 0.240 175.750 175.510 0.001 0.000 1.113 66 N CA 0.664 53.717 53.050 0.005 0.000 0.858 66 N CB 0.437 38.930 38.487 0.009 0.000 0.970 66 N HN 0.525 nan 8.380 nan 0.000 0.471 67 S N -1.244 114.452 115.700 -0.006 0.000 2.565 67 S HA 0.271 4.741 4.470 -0.000 0.000 0.269 67 S C 0.365 174.947 174.600 -0.031 0.000 1.153 67 S CA -0.840 57.352 58.200 -0.013 0.000 0.835 67 S CB 1.052 64.248 63.200 -0.007 0.000 1.122 67 S HN -0.075 nan 8.310 nan 0.000 0.462 68 I N 1.712 122.260 120.570 -0.037 0.000 2.361 68 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 68 I C 1.377 177.430 176.117 -0.106 0.000 1.133 68 I CA 1.819 63.084 61.300 -0.059 0.000 1.413 68 I CB -0.704 37.269 38.000 -0.045 0.000 1.073 68 I HN 0.839 nan 8.210 nan 0.000 0.424 69 D N 0.270 120.611 120.400 -0.099 0.000 2.097 69 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 69 D C 2.015 178.231 176.300 -0.140 0.000 0.989 69 D CA 1.651 55.566 54.000 -0.142 0.000 0.827 69 D CB -0.259 40.483 40.800 -0.096 0.000 0.966 69 D HN 0.489 nan 8.370 nan 0.000 0.456 70 E N 0.166 120.318 120.200 -0.080 0.000 2.150 70 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 70 E C 2.107 178.664 176.600 -0.071 0.000 0.985 70 E CA 0.509 56.875 56.400 -0.057 0.000 0.814 70 E CB -0.046 29.646 29.700 -0.013 0.000 0.752 70 E HN 0.386 nan 8.360 nan 0.000 0.466 71 I N 0.911 121.432 120.570 -0.082 0.000 2.286 71 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 71 I C 2.356 178.395 176.117 -0.130 0.000 1.104 71 I CA 0.940 62.193 61.300 -0.080 0.000 1.397 71 I CB -0.137 37.825 38.000 -0.063 0.000 1.072 71 I HN 0.076 nan 8.210 nan 0.000 0.417 72 I N 0.811 121.244 120.570 -0.228 0.000 2.226 72 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 72 I C 2.776 178.680 176.117 -0.355 0.000 1.100 72 I CA 1.377 62.435 61.300 -0.402 0.000 1.374 72 I CB -0.418 37.130 38.000 -0.754 0.000 1.057 72 I HN 0.183 nan 8.210 nan 0.000 0.413 73 A N 0.681 123.340 122.820 -0.269 0.000 1.873 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 73 A C 2.438 180.010 177.584 -0.019 0.000 1.186 73 A CA 1.585 53.534 52.037 -0.147 0.000 0.616 73 A CB -0.605 18.324 19.000 -0.118 0.000 0.823 73 A HN 0.326 nan 8.150 nan 0.000 0.442 74 R N -0.229 120.253 120.500 -0.029 0.000 2.081 74 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 74 R C 1.881 178.191 176.300 0.016 0.000 1.131 74 R CA 2.066 58.169 56.100 0.004 0.000 0.960 74 R CB -0.422 29.875 30.300 -0.005 0.000 0.856 74 R HN 0.586 nan 8.270 nan 0.000 0.436 75 D N -0.886 119.512 120.400 -0.003 0.000 2.144 75 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 75 D C 1.783 178.103 176.300 0.033 0.000 0.978 75 D CA 1.138 55.141 54.000 0.005 0.000 0.833 75 D CB -0.155 40.640 40.800 -0.008 0.000 0.961 75 D HN 0.372 nan 8.370 nan 0.000 0.470 76 Y N 0.598 120.871 120.300 -0.044 0.000 2.114 76 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 76 Y C 2.063 177.986 175.900 0.037 0.000 1.143 76 Y CA 1.507 59.619 58.100 0.021 0.000 1.135 76 Y CB -0.138 38.343 38.460 0.034 0.000 0.980 76 Y HN -0.009 nan 8.280 nan 0.000 0.499 77 I N 0.407 121.133 120.570 0.260 0.000 2.091 77 I HA -0.345 3.825 4.170 -0.000 0.000 0.239 77 I C 2.337 178.477 176.117 0.038 0.000 1.061 77 I CA 1.583 62.986 61.300 0.172 0.000 1.317 77 I CB -1.297 36.780 38.000 0.129 0.000 1.031 77 I HN 0.354 nan 8.210 nan 0.000 0.401 78 I N 0.684 121.265 120.570 0.019 0.000 2.353 78 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 78 I C 1.866 177.963 176.117 -0.034 0.000 1.119 78 I CA 1.392 62.689 61.300 -0.004 0.000 1.417 78 I CB -0.937 37.063 38.000 0.000 0.000 1.078 78 I HN 0.353 nan 8.210 nan 0.000 0.421 79 N N 0.044 118.707 118.700 -0.060 0.000 2.348 79 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 79 N C 1.398 176.832 175.510 -0.126 0.000 1.094 79 N CA 0.347 53.355 53.050 -0.070 0.000 0.885 79 N CB 0.361 38.824 38.487 -0.042 0.000 1.065 79 N HN 0.297 nan 8.380 nan 0.000 0.472 80 E N 1.065 121.112 120.200 -0.256 0.000 2.474 80 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 80 E C -0.179 176.249 176.600 -0.286 0.000 1.041 80 E CA -0.063 56.112 56.400 -0.376 0.000 0.874 80 E CB 0.373 29.537 29.700 -0.893 0.000 0.914 80 E HN 0.182 nan 8.360 nan 0.000 0.498 81 K N 2.076 122.363 120.400 -0.188 0.000 4.926 81 K HA -0.170 4.150 4.320 -0.000 0.000 0.412 81 K C -2.503 174.078 176.600 -0.032 0.000 0.867 81 K CA -0.093 56.149 56.287 -0.075 0.000 0.998 81 K CB -0.324 32.155 32.500 -0.035 0.000 1.967 81 K HN 0.030 nan 8.250 nan 0.000 0.314 82 P HA 0.101 nan 4.420 nan 0.000 0.277 82 P C 0.103 177.476 177.300 0.122 0.000 1.240 82 P CA -0.519 62.662 63.100 0.135 0.000 0.798 82 P CB 0.646 32.506 31.700 0.266 0.000 0.979 83 D N 0.113 120.601 120.400 0.146 0.000 2.218 83 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 83 D C 0.467 176.848 176.300 0.136 0.000 0.976 83 D CA 1.494 55.587 54.000 0.155 0.000 0.853 83 D CB 0.136 41.085 40.800 0.249 0.000 0.939 83 D HN 0.116 nan 8.370 nan 0.000 0.481 84 L N -0.004 121.307 121.223 0.148 0.000 2.549 84 L HA 0.271 4.611 4.340 -0.000 0.000 0.259 84 L C -1.640 175.310 176.870 0.134 0.000 0.934 84 L CA -0.708 54.206 54.840 0.123 0.000 0.865 84 L CB 2.463 44.592 42.059 0.117 0.000 1.352 84 L HN -0.363 nan 8.230 nan 0.000 0.410 85 V N 5.278 125.255 119.914 0.106 0.000 2.347 85 V HA 0.463 4.583 4.120 -0.000 0.000 0.280 85 V C -0.346 175.793 176.094 0.074 0.000 1.021 85 V CA -0.654 61.708 62.300 0.103 0.000 0.847 85 V CB 1.657 33.535 31.823 0.093 0.000 0.990 85 V HN 0.515 nan 8.190 nan 0.000 0.444 86 V N 4.943 124.901 119.914 0.075 0.000 2.334 86 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 86 V C 0.356 176.473 176.094 0.039 0.000 1.040 86 V CA -0.484 61.845 62.300 0.049 0.000 0.866 86 V CB 1.093 32.944 31.823 0.048 0.000 1.019 86 V HN 0.885 nan 8.190 nan 0.000 0.468 87 N N 5.991 124.708 118.700 0.028 0.000 2.469 87 N HA 0.289 5.029 4.740 -0.000 0.000 0.239 87 N C -0.465 175.053 175.510 0.013 0.000 1.053 87 N CA -0.220 52.843 53.050 0.022 0.000 0.937 87 N CB 0.419 38.919 38.487 0.022 0.000 1.163 87 N HN 0.604 nan 8.380 nan 0.000 0.509 88 I N 2.999 123.575 120.570 0.010 0.000 2.416 88 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 88 I C -0.169 175.949 176.117 0.001 0.000 1.051 88 I CA -0.651 60.651 61.300 0.003 0.000 1.375 88 I CB 0.944 38.947 38.000 0.004 0.000 1.407 88 I HN 0.111 nan 8.210 nan 0.000 0.516 89 V N 5.423 125.339 119.914 0.003 0.000 2.656 89 V HA 0.215 4.335 4.120 -0.000 0.000 0.307 89 V C -0.399 175.700 176.094 0.009 0.000 1.051 89 V CA -0.642 61.664 62.300 0.010 0.000 0.893 89 V CB 2.283 34.114 31.823 0.015 0.000 0.999 89 V HN 0.630 nan 8.190 nan 0.000 0.426 90 D N 3.657 124.067 120.400 0.016 0.000 2.365 90 D HA 0.374 5.014 4.640 -0.000 0.000 0.237 90 D C 0.975 177.286 176.300 0.018 0.000 1.190 90 D CA 0.201 54.211 54.000 0.016 0.000 0.867 90 D CB 1.888 42.701 40.800 0.022 0.000 1.050 90 D HN 0.614 nan 8.370 nan 0.000 0.491 91 A N 3.017 125.844 122.820 0.012 0.000 2.024 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 91 A C 1.848 179.440 177.584 0.013 0.000 1.164 91 A CA 1.973 54.017 52.037 0.011 0.000 0.643 91 A CB -0.618 18.385 19.000 0.005 0.000 0.806 91 A HN 0.646 nan 8.150 nan 0.000 0.451 92 T N -4.323 110.240 114.554 0.015 0.000 3.129 92 T HA 0.517 4.867 4.350 -0.000 0.000 0.251 92 T C 0.544 175.256 174.700 0.020 0.000 1.117 92 T CA 0.716 62.825 62.100 0.015 0.000 1.034 92 T CB 0.114 68.989 68.868 0.013 0.000 0.968 92 T HN 0.937 nan 8.240 nan 0.000 0.526 93 A N 0.414 123.250 122.820 0.027 0.000 3.292 93 A HA 0.577 4.897 4.320 -0.000 0.000 0.231 93 A C 1.150 178.760 177.584 0.042 0.000 0.952 93 A CA -0.505 51.553 52.037 0.035 0.000 1.044 93 A CB -0.374 18.654 19.000 0.046 0.000 1.236 93 A HN 0.385 nan 8.150 nan 0.000 0.525 94 L N -0.313 120.931 121.223 0.035 0.000 2.042 94 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 94 L C 2.622 179.522 176.870 0.050 0.000 1.076 94 L CA 2.215 57.078 54.840 0.038 0.000 0.749 94 L CB -0.083 41.993 42.059 0.028 0.000 0.893 94 L HN 0.883 nan 8.230 nan 0.000 0.432 95 E N 0.165 120.393 120.200 0.046 0.000 2.048 95 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 95 E C 2.412 179.061 176.600 0.083 0.000 1.021 95 E CA 1.622 58.055 56.400 0.055 0.000 0.825 95 E CB -0.149 29.576 29.700 0.041 0.000 0.756 95 E HN 0.246 nan 8.360 nan 0.000 0.454 96 R N 0.401 120.946 120.500 0.075 0.000 2.075 96 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 96 R C 2.005 178.395 176.300 0.150 0.000 1.126 96 R CA 1.428 57.583 56.100 0.091 0.000 0.963 96 R CB -0.453 29.882 30.300 0.057 0.000 0.858 96 R HN 0.344 nan 8.270 nan 0.000 0.435 97 N N 0.746 119.521 118.700 0.125 0.000 2.223 97 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 97 N C 1.733 177.315 175.510 0.120 0.000 1.016 97 N CA 1.038 54.159 53.050 0.119 0.000 0.863 97 N CB -0.047 38.484 38.487 0.073 0.000 0.983 97 N HN 0.268 nan 8.380 nan 0.000 0.429 98 L N -0.182 121.108 121.223 0.111 0.000 2.552 98 L HA -0.063 4.277 4.340 -0.000 0.000 0.227 98 L C 2.027 178.957 176.870 0.100 0.000 1.146 98 L CA 0.102 54.992 54.840 0.083 0.000 0.858 98 L CB -0.349 41.743 42.059 0.056 0.000 0.969 98 L HN 0.146 nan 8.230 nan 0.000 0.451 99 Y N 0.649 120.972 120.300 0.039 0.000 2.114 99 Y HA -0.297 4.252 4.550 -0.001 0.000 0.284 99 Y C 2.405 178.327 175.900 0.038 0.000 1.143 99 Y CA 1.649 59.772 58.100 0.038 0.000 1.135 99 Y CB 0.007 38.496 38.460 0.049 0.000 0.980 99 Y HN 0.027 nan 8.280 nan 0.000 0.499 100 L N -0.578 120.796 121.223 0.251 0.000 2.012 100 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 100 L C 2.111 179.001 176.870 0.033 0.000 1.073 100 L CA 2.388 57.308 54.840 0.134 0.000 0.748 100 L CB -0.836 41.295 42.059 0.120 0.000 0.891 100 L HN 0.353 nan 8.230 nan 0.000 0.431 101 T N 0.572 115.146 114.554 0.033 0.000 2.699 101 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 101 T C 1.954 176.641 174.700 -0.022 0.000 1.036 101 T CA 1.543 63.649 62.100 0.010 0.000 1.147 101 T CB -0.316 68.562 68.868 0.017 0.000 0.862 101 T HN 0.284 nan 8.240 nan 0.000 0.446 102 L N 0.675 121.862 121.223 -0.060 0.000 2.046 102 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 102 L C 2.910 179.723 176.870 -0.095 0.000 1.077 102 L CA 1.528 56.314 54.840 -0.090 0.000 0.747 102 L CB -0.815 41.157 42.059 -0.145 0.000 0.896 102 L HN 0.362 nan 8.230 nan 0.000 0.432 103 Q N 0.134 119.861 119.800 -0.122 0.000 2.061 103 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 103 Q C 2.415 178.395 176.000 -0.033 0.000 0.984 103 Q CA 1.287 57.039 55.803 -0.085 0.000 0.846 103 Q CB -0.211 28.484 28.738 -0.072 0.000 0.902 103 Q HN 0.498 nan 8.270 nan 0.000 0.421 104 L N 0.005 121.219 121.223 -0.015 0.000 2.129 104 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 104 L C 2.432 179.303 176.870 0.001 0.000 1.087 104 L CA 1.105 55.948 54.840 0.005 0.000 0.757 104 L CB -0.321 41.747 42.059 0.015 0.000 0.896 104 L HN 0.395 nan 8.230 nan 0.000 0.434 105 M N -1.053 118.541 119.600 -0.011 0.000 2.134 105 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 105 M C 2.094 178.387 176.300 -0.012 0.000 1.076 105 M CA 1.541 56.835 55.300 -0.010 0.000 1.143 105 M CB -0.398 32.193 32.600 -0.015 0.000 1.346 105 M HN 0.140 nan 8.290 nan 0.000 0.421 106 E N 0.551 120.737 120.200 -0.024 0.000 2.130 106 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 106 E C 1.700 178.294 176.600 -0.011 0.000 0.998 106 E CA 1.377 57.764 56.400 -0.022 0.000 0.806 106 E CB -0.253 29.427 29.700 -0.034 0.000 0.738 106 E HN 0.524 nan 8.360 nan 0.000 0.459 107 M N -0.384 119.212 119.600 -0.007 0.000 2.686 107 M HA 0.037 4.517 4.480 -0.000 0.000 0.246 107 M C 1.050 177.354 176.300 0.007 0.000 1.096 107 M CA 0.729 56.030 55.300 0.002 0.000 1.076 107 M CB 0.098 32.703 32.600 0.008 0.000 1.504 107 M HN 0.256 nan 8.290 nan 0.000 0.524 108 G N 1.376 110.180 108.800 0.006 0.000 2.249 108 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 108 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 108 G C 0.132 175.042 174.900 0.018 0.000 1.036 108 G CA 0.167 45.273 45.100 0.010 0.000 0.824 108 G HN 0.729 nan 8.290 nan 0.000 0.504 109 A N -0.437 122.396 122.820 0.022 0.000 2.425 109 A HA 0.599 4.919 4.320 -0.000 0.000 0.249 109 A C 0.554 178.158 177.584 0.034 0.000 1.084 109 A CA 0.200 52.258 52.037 0.034 0.000 0.781 109 A CB 0.368 19.393 19.000 0.041 0.000 1.019 109 A HN 0.757 nan 8.150 nan 0.000 0.490 110 N N 0.854 119.580 118.700 0.044 0.000 2.405 110 N HA 0.380 5.120 4.740 -0.000 0.000 0.260 110 N C -1.179 174.359 175.510 0.048 0.000 1.152 110 N CA 0.092 53.169 53.050 0.044 0.000 0.948 110 N CB 0.157 38.676 38.487 0.053 0.000 1.111 110 N HN 0.476 nan 8.380 nan 0.000 0.485 111 L N 3.610 124.854 121.223 0.036 0.000 2.365 111 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 111 L C -1.545 175.340 176.870 0.024 0.000 1.000 111 L CA -0.993 53.866 54.840 0.033 0.000 0.819 111 L CB 1.737 43.810 42.059 0.025 0.000 1.284 111 L HN 0.504 nan 8.230 nan 0.000 0.418 112 L N 4.729 125.966 121.223 0.023 0.000 2.409 112 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 112 L C -1.650 175.225 176.870 0.007 0.000 0.980 112 L CA -0.446 54.400 54.840 0.010 0.000 0.826 112 L CB 1.763 43.825 42.059 0.004 0.000 1.268 112 L HN 0.580 nan 8.230 nan 0.000 0.407 113 L N 5.331 126.555 121.223 0.002 0.000 2.255 113 L HA 0.763 5.103 4.340 -0.000 0.000 0.289 113 L C -0.081 176.784 176.870 -0.008 0.000 1.046 113 L CA 0.033 54.874 54.840 0.001 0.000 0.816 113 L CB 1.089 43.150 42.059 0.003 0.000 1.197 113 L HN 0.810 nan 8.230 nan 0.000 0.427 114 A N 5.791 128.606 122.820 -0.008 0.000 2.366 114 A HA 0.452 4.772 4.320 -0.000 0.000 0.322 114 A C -0.679 176.898 177.584 -0.012 0.000 1.397 114 A CA -0.513 51.513 52.037 -0.018 0.000 0.984 114 A CB 0.015 19.000 19.000 -0.024 0.000 1.149 114 A HN 0.668 nan 8.150 nan 0.000 0.540 115 L N 3.826 125.041 121.223 -0.013 0.000 2.363 115 L HA 0.225 4.565 4.340 -0.000 0.000 0.286 115 L C 0.318 177.182 176.870 -0.010 0.000 1.106 115 L CA 0.242 55.078 54.840 -0.007 0.000 0.859 115 L CB -0.175 41.881 42.059 -0.005 0.000 1.223 115 L HN 0.802 nan 8.230 nan 0.000 0.446 116 N N 3.148 121.844 118.700 -0.008 0.000 2.476 116 N HA 0.261 5.001 4.740 -0.000 0.000 0.276 116 N C -0.349 175.158 175.510 -0.005 0.000 1.204 116 N CA -0.491 52.553 53.050 -0.010 0.000 0.974 116 N CB 0.782 39.264 38.487 -0.009 0.000 1.204 116 N HN 0.531 nan 8.380 nan 0.000 0.543 117 K N 0.543 120.938 120.400 -0.007 0.000 3.230 117 K HA -0.152 4.168 4.320 -0.000 0.000 0.285 117 K C 1.041 177.639 176.600 -0.003 0.000 1.196 117 K CA 0.265 56.549 56.287 -0.004 0.000 0.838 117 K CB -1.087 31.414 32.500 0.001 0.000 1.262 117 K HN 0.650 nan 8.250 nan 0.000 0.492 118 M N 0.792 120.388 119.600 -0.006 0.000 2.149 118 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 118 M C 2.052 178.349 176.300 -0.005 0.000 1.064 118 M CA 2.285 57.582 55.300 -0.005 0.000 1.102 118 M CB -0.814 31.782 32.600 -0.008 0.000 1.369 118 M HN 0.376 nan 8.290 nan 0.000 0.408 119 D N 0.265 120.661 120.400 -0.006 0.000 2.123 119 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 119 D C 2.013 178.312 176.300 -0.002 0.000 0.992 119 D CA 1.066 55.063 54.000 -0.005 0.000 0.833 119 D CB -0.841 39.956 40.800 -0.006 0.000 0.954 119 D HN 0.261 nan 8.370 nan 0.000 0.455 120 L N 1.026 122.249 121.223 -0.001 0.000 2.056 120 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 120 L C 2.533 179.404 176.870 0.002 0.000 1.078 120 L CA 1.749 56.589 54.840 0.001 0.000 0.749 120 L CB -1.253 40.808 42.059 0.002 0.000 0.901 120 L HN 0.116 nan 8.230 nan 0.000 0.433 121 A N -0.025 122.796 122.820 0.002 0.000 1.908 121 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 121 A C 2.426 180.010 177.584 0.001 0.000 1.181 121 A CA 1.988 54.027 52.037 0.003 0.000 0.627 121 A CB -0.552 18.450 19.000 0.003 0.000 0.818 121 A HN 0.446 nan 8.150 nan 0.000 0.445 122 K N 0.291 120.691 120.400 0.000 0.000 2.002 122 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 122 K C 2.260 178.860 176.600 -0.000 0.000 1.048 122 K CA 1.927 58.213 56.287 -0.000 0.000 0.930 122 K CB -0.279 32.220 32.500 -0.002 0.000 0.714 122 K HN 0.617 nan 8.250 nan 0.000 0.438 123 S N 0.578 116.278 115.700 -0.000 0.000 2.469 123 S HA -0.076 4.394 4.470 -0.000 0.000 0.238 123 S C 1.688 176.288 174.600 0.001 0.000 0.998 123 S CA 0.744 58.944 58.200 0.000 0.000 0.957 123 S CB -0.205 62.995 63.200 -0.000 0.000 0.764 123 S HN 0.332 nan 8.310 nan 0.000 0.514 124 L N 0.841 122.064 121.223 0.001 0.000 2.728 124 L HA 0.371 4.711 4.340 -0.000 0.000 0.238 124 L C 1.428 178.299 176.870 0.002 0.000 1.143 124 L CA 0.125 54.966 54.840 0.002 0.000 0.937 124 L CB -0.473 41.588 42.059 0.003 0.000 1.225 124 L HN 0.514 nan 8.230 nan 0.000 0.507 125 G N 1.782 110.583 108.800 0.001 0.000 2.273 125 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 125 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 125 G C 0.013 174.914 174.900 0.002 0.000 1.047 125 G CA 0.031 45.132 45.100 0.001 0.000 0.869 125 G HN 0.350 nan 8.290 nan 0.000 0.502 126 I N 0.539 121.111 120.570 0.003 0.000 2.312 126 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 126 I C 0.389 176.508 176.117 0.003 0.000 1.008 126 I CA -0.513 60.789 61.300 0.004 0.000 1.226 126 I CB 1.083 39.086 38.000 0.005 0.000 1.371 126 I HN 0.171 nan 8.210 nan 0.000 0.468 127 E N 7.174 127.376 120.200 0.004 0.000 2.227 127 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 127 E C -0.828 175.775 176.600 0.004 0.000 1.015 127 E CA -0.513 55.889 56.400 0.003 0.000 0.823 127 E CB 1.898 31.599 29.700 0.003 0.000 1.081 127 E HN 0.367 nan 8.360 nan 0.000 0.396 128 I N 2.546 123.118 120.570 0.003 0.000 2.439 128 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 128 I C -0.457 175.661 176.117 0.002 0.000 1.021 128 I CA -0.736 60.566 61.300 0.003 0.000 1.091 128 I CB 1.552 39.554 38.000 0.003 0.000 1.242 128 I HN 0.496 nan 8.210 nan 0.000 0.439 129 D N 6.539 126.941 120.400 0.003 0.000 2.483 129 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 129 D C 1.191 177.491 176.300 0.001 0.000 1.173 129 D CA -0.129 53.872 54.000 0.002 0.000 0.964 129 D CB 0.975 41.776 40.800 0.002 0.000 1.046 129 D HN 0.273 nan 8.370 nan 0.000 0.517 130 V N 3.642 123.556 119.914 -0.000 0.000 2.220 130 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 130 V C 1.903 177.996 176.094 -0.001 0.000 1.056 130 V CA 2.045 64.345 62.300 -0.001 0.000 1.016 130 V CB -0.281 31.540 31.823 -0.003 0.000 0.639 130 V HN 0.573 nan 8.190 nan 0.000 0.446 131 D N -0.502 119.898 120.400 -0.001 0.000 2.149 131 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 131 D C 2.147 178.448 176.300 0.001 0.000 0.990 131 D CA 1.664 55.664 54.000 -0.000 0.000 0.839 131 D CB -0.128 40.672 40.800 -0.000 0.000 0.948 131 D HN 0.401 nan 8.370 nan 0.000 0.460 132 K N 1.030 121.430 120.400 0.001 0.000 2.057 132 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 132 K C 2.121 178.723 176.600 0.002 0.000 1.049 132 K CA 0.606 56.895 56.287 0.002 0.000 0.931 132 K CB -0.436 32.065 32.500 0.002 0.000 0.714 132 K HN 0.013 nan 8.250 nan 0.000 0.440 133 L N 1.288 122.513 121.223 0.003 0.000 2.046 133 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 133 L C 2.100 178.971 176.870 0.003 0.000 1.077 133 L CA 1.894 56.736 54.840 0.004 0.000 0.747 133 L CB -0.539 41.522 42.059 0.004 0.000 0.896 133 L HN 0.372 nan 8.230 nan 0.000 0.432 134 E N -0.216 119.985 120.200 0.001 0.000 2.077 134 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 134 E C 2.155 178.756 176.600 0.001 0.000 0.989 134 E CA 1.616 58.016 56.400 0.001 0.000 0.800 134 E CB -0.093 29.607 29.700 -0.000 0.000 0.746 134 E HN 0.677 nan 8.360 nan 0.000 0.452 135 K N 0.150 120.551 120.400 0.001 0.000 2.155 135 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 135 K C 2.001 178.602 176.600 0.001 0.000 1.052 135 K CA 1.216 57.504 56.287 0.002 0.000 0.948 135 K CB -0.107 32.394 32.500 0.002 0.000 0.728 135 K HN 0.173 nan 8.250 nan 0.000 0.448 136 I N 0.683 121.254 120.570 0.002 0.000 2.333 136 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 136 I C 1.945 178.062 176.117 0.000 0.000 1.106 136 I CA 0.507 61.807 61.300 0.001 0.000 1.411 136 I CB -0.103 37.898 38.000 0.002 0.000 1.082 136 I HN 0.116 nan 8.210 nan 0.000 0.420 137 L N 0.667 121.891 121.223 0.001 0.000 2.093 137 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 137 L C 1.784 178.654 176.870 -0.000 0.000 1.085 137 L CA 1.820 56.660 54.840 -0.000 0.000 0.755 137 L CB -1.560 40.500 42.059 0.001 0.000 0.904 137 L HN 0.480 nan 8.230 nan 0.000 0.435 138 G N -0.640 108.160 108.800 0.001 0.000 2.147 138 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 138 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 138 G C 0.226 175.128 174.900 0.003 0.000 1.005 138 G CA 0.484 45.585 45.100 0.002 0.000 0.713 138 G HN 0.617 nan 8.290 nan 0.000 0.515 139 V N -2.300 117.616 119.914 0.003 0.000 2.962 139 V HA 0.891 5.011 4.120 -0.000 0.000 0.313 139 V C 0.226 176.321 176.094 0.002 0.000 1.099 139 V CA -0.862 61.441 62.300 0.004 0.000 0.971 139 V CB 1.855 33.681 31.823 0.006 0.000 1.028 139 V HN 0.650 nan 8.190 nan 0.000 0.430 140 K N 2.905 123.305 120.400 0.001 0.000 2.436 140 K HA 0.512 4.832 4.320 -0.000 0.000 0.275 140 K C -0.658 175.938 176.600 -0.005 0.000 0.999 140 K CA 0.343 56.628 56.287 -0.003 0.000 0.980 140 K CB 1.224 33.721 32.500 -0.006 0.000 0.919 140 K HN 1.339 nan 8.250 nan 0.000 0.484 141 V N 4.519 124.429 119.914 -0.007 0.000 2.487 141 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 141 V C -1.391 174.693 176.094 -0.016 0.000 1.028 141 V CA -0.681 61.614 62.300 -0.010 0.000 0.860 141 V CB 1.857 33.677 31.823 -0.005 0.000 0.991 141 V HN 0.543 nan 8.190 nan 0.000 0.427 142 V N 8.476 128.377 119.914 -0.022 0.000 2.313 142 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 142 V C -2.281 173.795 176.094 -0.029 0.000 1.017 142 V CA -1.755 60.526 62.300 -0.031 0.000 0.823 142 V CB 1.203 32.998 31.823 -0.047 0.000 1.010 142 V HN 0.857 nan 8.190 nan 0.000 0.443 143 P HA 0.470 nan 4.420 nan 0.000 0.271 143 P C -0.572 176.712 177.300 -0.027 0.000 1.216 143 P CA 0.006 63.094 63.100 -0.020 0.000 0.776 143 P CB 0.834 32.525 31.700 -0.016 0.000 0.881 144 L N -1.446 119.762 121.223 -0.025 0.000 3.041 144 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 144 L C -1.098 175.758 176.870 -0.024 0.000 1.051 144 L CA -0.680 54.142 54.840 -0.030 0.000 0.957 144 L CB 1.399 43.432 42.059 -0.044 0.000 1.538 144 L HN 0.010 nan 8.230 nan 0.000 0.393 145 S N 0.149 115.834 115.700 -0.026 0.000 2.386 145 S HA 0.555 5.025 4.470 -0.000 0.000 0.152 145 S C 0.583 175.169 174.600 -0.024 0.000 1.511 145 S CA 0.040 58.228 58.200 -0.020 0.000 1.246 145 S CB 1.305 64.496 63.200 -0.016 0.000 1.338 145 S HN 0.927 nan 8.310 nan 0.000 0.409 146 A N 1.924 124.729 122.820 -0.025 0.000 1.978 146 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 146 A C 2.100 179.672 177.584 -0.021 0.000 1.170 146 A CA 1.738 53.758 52.037 -0.029 0.000 0.636 146 A CB -0.525 18.459 19.000 -0.025 0.000 0.810 146 A HN 0.879 nan 8.150 nan 0.000 0.448 147 A N -1.282 121.530 122.820 -0.014 0.000 2.248 147 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 147 A C 1.766 179.343 177.584 -0.012 0.000 1.174 147 A CA 1.379 53.410 52.037 -0.010 0.000 0.750 147 A CB -0.131 18.866 19.000 -0.006 0.000 0.780 147 A HN 0.395 nan 8.150 nan 0.000 0.478 148 K N -1.731 118.659 120.400 -0.016 0.000 2.443 148 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 148 K C 0.716 177.302 176.600 -0.023 0.000 1.278 148 K CA 0.980 57.257 56.287 -0.017 0.000 0.925 148 K CB 0.444 32.934 32.500 -0.016 0.000 1.225 148 K HN 0.307 nan 8.250 nan 0.000 0.514 149 K N -0.013 120.369 120.400 -0.030 0.000 3.436 149 K HA -0.048 4.272 4.320 -0.000 0.000 0.260 149 K C 0.147 176.722 176.600 -0.042 0.000 1.281 149 K CA 0.705 56.967 56.287 -0.041 0.000 0.925 149 K CB -2.304 30.173 32.500 -0.038 0.000 1.495 149 K HN 0.082 nan 8.250 nan 0.000 0.528 150 M N 0.653 120.233 119.600 -0.034 0.000 2.979 150 M HA 0.100 4.580 4.480 -0.000 0.000 0.192 150 M C 0.878 177.155 176.300 -0.038 0.000 1.179 150 M CA 1.612 56.894 55.300 -0.031 0.000 1.165 150 M CB -0.712 31.874 32.600 -0.023 0.000 1.756 150 M HN 0.548 nan 8.290 nan 0.000 0.447 151 G N -1.021 107.748 108.800 -0.052 0.000 4.541 151 G HA2 0.007 3.967 3.960 -0.000 0.000 0.221 151 G HA3 0.007 3.967 3.960 -0.000 0.000 0.221 151 G C 0.538 175.383 174.900 -0.092 0.000 0.774 151 G CA -0.531 44.531 45.100 -0.062 0.000 1.044 151 G HN 0.427 nan 8.290 nan 0.000 0.768 152 I N 0.541 121.048 120.570 -0.105 0.000 2.072 152 I HA -0.090 4.080 4.170 -0.000 0.000 0.235 152 I C 2.596 178.593 176.117 -0.200 0.000 1.058 152 I CA 1.762 62.967 61.300 -0.157 0.000 1.320 152 I CB -0.108 37.797 38.000 -0.159 0.000 1.047 152 I HN 0.166 nan 8.210 nan 0.000 0.397 153 E N 1.104 121.207 120.200 -0.161 0.000 2.136 153 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 153 E C 1.931 178.425 176.600 -0.176 0.000 1.019 153 E CA 1.875 58.181 56.400 -0.157 0.000 0.819 153 E CB -0.149 29.518 29.700 -0.055 0.000 0.739 153 E HN 0.464 nan 8.360 nan 0.000 0.458 154 E N -0.451 119.675 120.200 -0.123 0.000 2.097 154 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 154 E C 2.088 178.588 176.600 -0.165 0.000 1.000 154 E CA 1.237 57.572 56.400 -0.109 0.000 0.804 154 E CB -0.260 29.396 29.700 -0.072 0.000 0.740 154 E HN 0.214 nan 8.360 nan 0.000 0.454 155 L N 1.584 122.689 121.223 -0.197 0.000 2.027 155 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 155 L C 1.817 178.477 176.870 -0.350 0.000 1.074 155 L CA 1.815 56.521 54.840 -0.222 0.000 0.745 155 L CB -0.134 41.806 42.059 -0.200 0.000 0.898 155 L HN -0.088 nan 8.230 nan 0.000 0.433 156 K N -0.436 119.653 120.400 -0.520 0.000 2.152 156 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 156 K C 2.141 178.174 176.600 -0.946 0.000 1.048 156 K CA 1.159 56.936 56.287 -0.850 0.000 0.933 156 K CB -0.278 31.573 32.500 -1.081 0.000 0.721 156 K HN 0.214 nan 8.250 nan 0.000 0.447 157 K N 1.626 121.643 120.400 -0.637 0.000 1.984 157 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 157 K C 2.085 178.583 176.600 -0.170 0.000 1.046 157 K CA 1.720 57.831 56.287 -0.295 0.000 0.934 157 K CB -0.453 32.014 32.500 -0.055 0.000 0.717 157 K HN 0.066 nan 8.250 nan 0.000 0.438 158 A N 1.508 124.236 122.820 -0.155 0.000 1.948 158 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 158 A C 2.440 179.963 177.584 -0.102 0.000 1.177 158 A CA 1.761 53.741 52.037 -0.095 0.000 0.636 158 A CB -0.666 18.284 19.000 -0.083 0.000 0.815 158 A HN 0.406 nan 8.150 nan 0.000 0.449 159 I N 0.575 121.040 120.570 -0.176 0.000 2.361 159 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 159 I C 2.741 178.785 176.117 -0.122 0.000 1.133 159 I CA 1.601 62.810 61.300 -0.151 0.000 1.413 159 I CB -0.091 37.781 38.000 -0.213 0.000 1.073 159 I HN 0.544 nan 8.210 nan 0.000 0.424 160 S N 0.192 115.800 115.700 -0.153 0.000 2.470 160 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 160 S C 1.804 176.444 174.600 0.066 0.000 1.006 160 S CA 0.247 58.489 58.200 0.069 0.000 0.934 160 S CB -0.256 63.097 63.200 0.254 0.000 0.778 160 S HN 0.186 nan 8.310 nan 0.000 0.517 161 I N 3.133 123.721 120.570 0.030 0.000 2.162 161 I HA 0.116 4.286 4.170 -0.000 0.000 0.238 161 I C 2.997 179.118 176.117 0.007 0.000 1.076 161 I CA 0.886 62.202 61.300 0.026 0.000 1.353 161 I CB -1.382 36.631 38.000 0.020 0.000 1.063 161 I HN 0.369 nan 8.210 nan 0.000 0.408 162 A N 0.442 123.260 122.820 -0.003 0.000 1.978 162 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 162 A C 1.851 179.437 177.584 0.003 0.000 1.170 162 A CA 1.659 53.699 52.037 0.004 0.000 0.636 162 A CB -1.302 17.701 19.000 0.005 0.000 0.810 162 A HN 0.392 nan 8.150 nan 0.000 0.448 163 V N -3.113 116.781 119.914 -0.034 0.000 3.299 163 V HA 0.310 4.430 4.120 -0.000 0.000 0.369 163 V C 0.431 176.489 176.094 -0.059 0.000 1.245 163 V CA 1.136 63.383 62.300 -0.087 0.000 1.459 163 V CB -1.205 30.418 31.823 -0.332 0.000 1.203 163 V HN 0.473 nan 8.190 nan 0.000 0.451 164 K N -0.862 119.548 120.400 0.016 0.000 2.588 164 K HA 0.265 4.585 4.320 -0.000 0.000 0.216 164 K C 0.186 176.818 176.600 0.053 0.000 1.382 164 K CA -0.319 56.004 56.287 0.060 0.000 1.008 164 K CB 0.562 33.095 32.500 0.055 0.000 1.138 164 K HN 0.480 nan 8.250 nan 0.000 0.619 165 D N 0.000 120.425 120.400 0.041 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 54.021 54.000 0.035 0.000 0.868 165 D CB 0.000 40.817 40.800 0.028 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683