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 1w7t_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 2 S CB 0.000 63.149 63.200 -0.086 0.000 0.593 3 K N 0.724 121.103 120.400 -0.035 0.000 2.032 3 K HA -0.064 4.256 4.320 0.000 0.000 0.209 3 K C 2.105 178.697 176.600 -0.014 0.000 1.048 3 K CA 2.095 58.365 56.287 -0.028 0.000 0.927 3 K CB -1.157 31.322 32.500 -0.034 0.000 0.712 3 K HN 0.836 nan 8.250 nan 0.000 0.441 4 G N 1.011 109.812 108.800 0.001 0.000 2.448 4 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 4 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 4 G C 1.359 176.361 174.900 0.169 0.000 1.127 4 G CA 0.695 45.833 45.100 0.064 0.000 0.766 4 G HN 0.485 nan 8.290 nan 0.000 0.552 5 E N 0.566 120.826 120.200 0.099 0.000 2.130 5 E HA -0.200 4.150 4.350 0.000 0.000 0.196 5 E C 2.169 178.872 176.600 0.170 0.000 0.998 5 E CA 1.223 57.697 56.400 0.124 0.000 0.806 5 E CB -0.124 29.585 29.700 0.015 0.000 0.738 5 E HN 0.628 nan 8.360 nan 0.000 0.459 6 E N 0.137 120.384 120.200 0.078 0.000 2.204 6 E HA -0.149 4.201 4.350 0.000 0.000 0.194 6 E C 2.089 178.688 176.600 -0.001 0.000 0.989 6 E CA 0.651 57.071 56.400 0.032 0.000 0.824 6 E CB -0.033 29.658 29.700 -0.015 0.000 0.756 6 E HN 0.358 nan 8.360 nan 0.000 0.477 7 L N -0.358 120.835 121.223 -0.049 0.000 2.456 7 L HA -0.094 4.246 4.340 0.000 0.000 0.224 7 L C 1.068 177.725 176.870 -0.355 0.000 1.148 7 L CA 0.705 55.364 54.840 -0.302 0.000 0.825 7 L CB -0.049 41.652 42.059 -0.597 0.000 0.937 7 L HN 0.115 nan 8.230 nan 0.000 0.450 8 F N -1.512 118.472 119.950 0.056 0.000 2.654 8 F HA 0.059 4.586 4.527 0.000 0.000 0.303 8 F C 2.174 178.033 175.800 0.098 0.000 1.099 8 F CA 0.106 58.172 58.000 0.109 0.000 1.270 8 F CB -0.235 38.800 39.000 0.058 0.000 1.024 8 F HN -0.009 nan 8.300 nan 0.000 0.548 9 T N -2.688 111.968 114.554 0.169 0.000 3.035 9 T HA 0.214 4.564 4.350 0.000 0.000 0.268 9 T C 1.218 175.990 174.700 0.119 0.000 1.109 9 T CA 0.862 63.034 62.100 0.119 0.000 1.119 9 T CB -0.182 68.726 68.868 0.067 0.000 0.900 9 T HN 0.228 nan 8.240 nan 0.000 0.503 10 G N 0.359 109.236 108.800 0.129 0.000 3.262 10 G HA2 0.558 4.519 3.960 0.000 0.000 0.229 10 G HA3 0.558 4.519 3.960 0.000 0.000 0.229 10 G C -1.176 173.825 174.900 0.167 0.000 1.280 10 G CA -0.737 44.442 45.100 0.132 0.000 0.951 10 G HN 0.191 nan 8.290 nan 0.000 0.589 11 V N 0.482 120.472 119.914 0.128 0.000 2.508 11 V HA 0.374 4.494 4.120 0.000 0.000 0.281 11 V C -0.098 176.061 176.094 0.110 0.000 1.041 11 V CA -0.235 62.131 62.300 0.111 0.000 1.016 11 V CB 0.932 32.789 31.823 0.056 0.000 0.984 11 V HN 0.368 nan 8.190 nan 0.000 0.478 12 V N 8.046 128.051 119.914 0.152 0.000 2.448 12 V HA 0.405 4.525 4.120 0.000 0.000 0.295 12 V C -2.252 173.889 176.094 0.078 0.000 1.025 12 V CA -2.012 60.393 62.300 0.175 0.000 0.859 12 V CB 2.008 34.051 31.823 0.367 0.000 0.988 12 V HN 0.731 nan 8.190 nan 0.000 0.431 13 P HA 0.391 nan 4.420 nan 0.000 0.271 13 P C -0.830 176.463 177.300 -0.012 0.000 1.218 13 P CA 0.034 63.127 63.100 -0.012 0.000 0.780 13 P CB 0.790 32.487 31.700 -0.004 0.000 0.901 14 I N 2.391 122.923 120.570 -0.063 0.000 2.545 14 I HA 0.384 4.554 4.170 0.000 0.000 0.292 14 I C -0.469 175.608 176.117 -0.066 0.000 1.040 14 I CA -0.941 60.328 61.300 -0.051 0.000 1.068 14 I CB 1.963 39.908 38.000 -0.092 0.000 1.251 14 I HN 0.092 nan 8.210 nan 0.000 0.424 15 L N 6.510 127.711 121.223 -0.037 0.000 2.381 15 L HA 0.692 5.032 4.340 0.000 0.000 0.268 15 L C -0.908 175.968 176.870 0.011 0.000 0.997 15 L CA -0.757 54.063 54.840 -0.033 0.000 0.818 15 L CB 2.309 44.355 42.059 -0.022 0.000 1.310 15 L HN 0.264 nan 8.230 nan 0.000 0.416 16 V N 3.368 123.299 119.914 0.029 0.000 2.638 16 V HA 0.582 4.702 4.120 0.000 0.000 0.306 16 V C -0.701 175.462 176.094 0.116 0.000 1.052 16 V CA -0.793 61.578 62.300 0.119 0.000 0.885 16 V CB 2.335 34.302 31.823 0.239 0.000 0.999 16 V HN 0.665 nan 8.190 nan 0.000 0.424 17 E N 4.451 124.730 120.200 0.132 0.000 2.246 17 E HA 0.506 4.856 4.350 0.000 0.000 0.266 17 E C -1.580 175.110 176.600 0.150 0.000 0.880 17 E CA -0.594 55.878 56.400 0.120 0.000 0.762 17 E CB 3.096 32.839 29.700 0.072 0.000 1.180 17 E HN 0.435 nan 8.360 nan 0.000 0.416 18 L N 2.638 123.966 121.223 0.173 0.000 2.362 18 L HA 0.528 4.868 4.340 0.000 0.000 0.275 18 L C -1.303 175.577 176.870 0.015 0.000 0.998 18 L CA -0.392 54.535 54.840 0.147 0.000 0.820 18 L CB 1.803 44.058 42.059 0.326 0.000 1.270 18 L HN 0.393 nan 8.230 nan 0.000 0.415 19 D N 3.702 124.053 120.400 -0.081 0.000 2.408 19 D HA 0.692 5.332 4.640 0.000 0.000 0.243 19 D C -0.108 175.973 176.300 -0.365 0.000 1.075 19 D CA 0.051 53.936 54.000 -0.192 0.000 0.832 19 D CB 2.397 43.130 40.800 -0.111 0.000 1.162 19 D HN 0.805 nan 8.370 nan 0.000 0.515 20 G N 0.659 109.019 108.800 -0.735 0.000 2.574 20 G HA2 0.503 4.463 3.960 0.000 0.000 0.299 20 G HA3 0.503 4.463 3.960 0.000 0.000 0.299 20 G C -1.532 172.885 174.900 -0.804 0.000 1.298 20 G CA -0.506 43.986 45.100 -1.013 0.000 0.952 20 G HN 0.284 nan 8.290 nan 0.000 0.477 21 D N 0.225 120.401 120.400 -0.373 0.000 2.613 21 D HA 0.368 5.008 4.640 0.000 0.000 0.230 21 D C -1.290 175.055 176.300 0.074 0.000 1.365 21 D CA -0.259 53.697 54.000 -0.075 0.000 0.976 21 D CB 1.783 42.547 40.800 -0.061 0.000 1.415 21 D HN 0.223 nan 8.370 nan 0.000 0.589 22 V N 5.247 125.292 119.914 0.220 0.000 2.378 22 V HA 0.418 4.538 4.120 0.000 0.000 0.288 22 V C 1.009 177.250 176.094 0.245 0.000 1.016 22 V CA -0.771 61.643 62.300 0.191 0.000 0.840 22 V CB 1.167 33.023 31.823 0.054 0.000 0.994 22 V HN 0.810 nan 8.190 nan 0.000 0.431 23 N N 3.960 122.810 118.700 0.251 0.000 2.708 23 N HA -0.270 4.470 4.740 0.000 0.000 0.249 23 N C 1.192 176.798 175.510 0.160 0.000 1.097 23 N CA 0.691 53.884 53.050 0.238 0.000 0.710 23 N CB -0.547 38.115 38.487 0.291 0.000 1.032 23 N HN 1.352 nan 8.380 nan 0.000 0.551 24 G N -0.839 108.021 108.800 0.100 0.000 2.225 24 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 24 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 24 G C -0.131 174.732 174.900 -0.062 0.000 0.988 24 G CA 0.519 45.613 45.100 -0.011 0.000 0.625 24 G HN 0.684 nan 8.290 nan 0.000 0.527 25 H N 2.112 121.217 119.070 0.059 0.000 3.086 25 H HA 0.447 5.003 4.556 0.000 0.000 0.265 25 H C 0.673 176.100 175.328 0.166 0.000 1.092 25 H CA 0.273 56.373 56.048 0.085 0.000 1.487 25 H CB 0.582 30.377 29.762 0.055 0.000 1.514 25 H HN 0.135 nan 8.280 nan 0.000 0.497 26 K N 4.166 124.677 120.400 0.185 0.000 2.174 26 K HA 0.334 4.654 4.320 0.000 0.000 0.275 26 K C -0.531 176.206 176.600 0.229 0.000 1.015 26 K CA -0.439 55.913 56.287 0.107 0.000 0.933 26 K CB 1.184 33.695 32.500 0.020 0.000 1.025 26 K HN 0.535 nan 8.250 nan 0.000 0.463 27 F N -2.485 117.460 119.950 -0.008 0.000 2.693 27 F HA 0.484 5.011 4.527 0.000 0.000 0.309 27 F C -1.089 174.712 175.800 0.002 0.000 1.129 27 F CA -0.963 57.031 58.000 -0.011 0.000 0.948 27 F CB 1.288 40.260 39.000 -0.046 0.000 1.315 27 F HN 0.215 nan 8.300 nan 0.000 0.447 28 S N 1.115 116.910 115.700 0.159 0.000 2.536 28 S HA 0.852 5.322 4.470 0.000 0.000 0.287 28 S C -1.378 173.369 174.600 0.244 0.000 1.101 28 S CA -0.777 57.485 58.200 0.104 0.000 0.950 28 S CB 2.111 65.348 63.200 0.061 0.000 1.056 28 S HN 0.647 nan 8.310 nan 0.000 0.481 29 V N 2.052 122.121 119.914 0.258 0.000 2.709 29 V HA 0.604 4.724 4.120 0.000 0.000 0.308 29 V C -0.449 175.778 176.094 0.221 0.000 1.062 29 V CA -0.606 61.883 62.300 0.315 0.000 0.901 29 V CB 2.184 34.290 31.823 0.472 0.000 1.003 29 V HN 0.871 nan 8.190 nan 0.000 0.425 30 S N 2.063 117.870 115.700 0.179 0.000 2.501 30 S HA 0.875 5.345 4.470 0.000 0.000 0.301 30 S C 0.165 174.801 174.600 0.060 0.000 1.096 30 S CA -0.455 57.807 58.200 0.103 0.000 1.063 30 S CB 1.883 65.119 63.200 0.059 0.000 1.042 30 S HN 1.137 nan 8.310 nan 0.000 0.494 31 G N 1.207 109.995 108.800 -0.019 0.000 2.563 31 G HA2 0.756 4.716 3.960 0.000 0.000 0.302 31 G HA3 0.756 4.716 3.960 0.000 0.000 0.302 31 G C -1.576 173.160 174.900 -0.274 0.000 1.301 31 G CA -0.858 44.067 45.100 -0.291 0.000 0.965 31 G HN 0.697 nan 8.290 nan 0.000 0.480 32 E N -0.456 119.514 120.200 -0.383 0.000 2.412 32 E HA 0.790 5.140 4.350 0.000 0.000 0.279 32 E C -0.090 176.331 176.600 -0.298 0.000 0.984 32 E CA -0.768 55.477 56.400 -0.259 0.000 0.788 32 E CB 2.013 31.612 29.700 -0.168 0.000 1.277 32 E HN 1.387 nan 8.360 nan 0.000 0.455 33 G N 0.806 109.471 108.800 -0.225 0.000 2.513 33 G HA2 0.365 4.325 3.960 0.000 0.000 0.182 33 G HA3 0.365 4.325 3.960 0.000 0.000 0.182 33 G C -1.662 173.123 174.900 -0.191 0.000 1.190 33 G CA -0.078 44.891 45.100 -0.219 0.000 0.987 33 G HN 0.907 nan 8.290 nan 0.000 0.479 34 E N -1.347 118.715 120.200 -0.231 0.000 2.416 34 E HA 0.594 4.944 4.350 0.000 0.000 0.280 34 E C -0.568 175.790 176.600 -0.404 0.000 1.055 34 E CA -0.756 55.496 56.400 -0.247 0.000 0.825 34 E CB 1.566 31.178 29.700 -0.146 0.000 1.312 34 E HN 1.394 nan 8.360 nan 0.000 0.452 35 G N 0.231 108.694 108.800 -0.561 0.000 2.563 35 G HA2 0.499 4.459 3.960 0.000 0.000 0.302 35 G HA3 0.499 4.459 3.960 0.000 0.000 0.302 35 G C -1.544 173.270 174.900 -0.142 0.000 1.301 35 G CA -0.465 44.153 45.100 -0.804 0.000 0.965 35 G HN 0.414 nan 8.290 nan 0.000 0.480 36 D N 1.032 121.473 120.400 0.069 0.000 2.405 36 D HA 0.432 5.072 4.640 0.000 0.000 0.264 36 D C 1.191 177.691 176.300 0.333 0.000 1.240 36 D CA -0.115 54.043 54.000 0.262 0.000 0.893 36 D CB 1.164 42.117 40.800 0.254 0.000 1.198 36 D HN 0.381 nan 8.370 nan 0.000 0.514 37 A N 1.585 124.669 122.820 0.439 0.000 2.070 37 A HA -0.114 4.206 4.320 0.000 0.000 0.220 37 A C 2.006 179.672 177.584 0.137 0.000 1.159 37 A CA 1.388 53.623 52.037 0.329 0.000 0.656 37 A CB -0.268 18.909 19.000 0.294 0.000 0.800 37 A HN 0.475 nan 8.150 nan 0.000 0.453 38 T N -1.066 113.510 114.554 0.037 0.000 2.803 38 T HA -0.177 4.173 4.350 0.000 0.000 0.269 38 T C 1.067 175.453 174.700 -0.523 0.000 1.052 38 T CA 1.894 63.820 62.100 -0.290 0.000 1.136 38 T CB -0.415 68.165 68.868 -0.480 0.000 0.864 38 T HN 0.723 nan 8.240 nan 0.000 0.467 39 Y N -0.234 120.155 120.300 0.148 0.000 2.467 39 Y HA 0.449 4.999 4.550 0.000 0.000 0.250 39 Y C 1.710 177.740 175.900 0.216 0.000 1.155 39 Y CA -0.463 57.740 58.100 0.171 0.000 1.249 39 Y CB 0.082 38.651 38.460 0.182 0.000 1.146 39 Y HN 0.217 nan 8.280 nan 0.000 0.524 40 G N 1.527 110.475 108.800 0.246 0.000 2.249 40 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 40 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 40 G C 0.048 175.060 174.900 0.187 0.000 1.036 40 G CA 0.491 45.725 45.100 0.223 0.000 0.824 40 G HN 0.384 nan 8.290 nan 0.000 0.504 41 K N -0.484 119.986 120.400 0.116 0.000 2.270 41 K HA 0.810 5.130 4.320 0.000 0.000 0.255 41 K C -0.364 176.130 176.600 -0.177 0.000 0.936 41 K CA -1.010 55.183 56.287 -0.156 0.000 0.809 41 K CB 1.012 33.409 32.500 -0.172 0.000 1.131 41 K HN 0.136 nan 8.250 nan 0.000 0.427 42 L N 2.559 123.620 121.223 -0.269 0.000 2.401 42 L HA 0.499 4.839 4.340 0.000 0.000 0.266 42 L C -0.895 175.822 176.870 -0.254 0.000 0.991 42 L CA -0.759 53.917 54.840 -0.273 0.000 0.818 42 L CB 2.544 44.488 42.059 -0.193 0.000 1.321 42 L HN 0.825 nan 8.230 nan 0.000 0.413 43 T N 1.224 115.632 114.554 -0.245 0.000 2.881 43 T HA 0.783 5.133 4.350 0.000 0.000 0.291 43 T C -0.818 173.743 174.700 -0.232 0.000 0.990 43 T CA -0.634 61.341 62.100 -0.208 0.000 0.976 43 T CB 1.210 69.967 68.868 -0.185 0.000 0.970 43 T HN 0.337 nan 8.240 nan 0.000 0.438 44 L N 1.980 123.057 121.223 -0.244 0.000 2.445 44 L HA 0.677 5.017 4.340 0.000 0.000 0.262 44 L C -0.609 175.960 176.870 -0.502 0.000 0.974 44 L CA -1.002 53.583 54.840 -0.426 0.000 0.822 44 L CB 2.853 44.615 42.059 -0.496 0.000 1.339 44 L HN 0.665 nan 8.230 nan 0.000 0.409 45 K N 1.926 121.945 120.400 -0.635 0.000 2.345 45 K HA 0.684 5.004 4.320 0.000 0.000 0.255 45 K C -1.824 174.328 176.600 -0.747 0.000 0.934 45 K CA -0.420 55.564 56.287 -0.506 0.000 0.801 45 K CB 1.434 33.772 32.500 -0.270 0.000 1.137 45 K HN 0.302 nan 8.250 nan 0.000 0.424 46 F N 4.181 123.997 119.950 -0.223 0.000 2.520 46 F HA 0.530 5.057 4.527 0.000 0.000 0.322 46 F C -0.127 175.611 175.800 -0.102 0.000 1.103 46 F CA -0.802 57.060 58.000 -0.231 0.000 0.926 46 F CB 1.521 40.291 39.000 -0.384 0.000 1.154 46 F HN 0.227 nan 8.300 nan 0.000 0.453 47 I N 2.232 122.939 120.570 0.228 0.000 2.498 47 I HA 0.251 4.421 4.170 0.000 0.000 0.290 47 I C -0.874 175.494 176.117 0.418 0.000 1.032 47 I CA -0.767 60.707 61.300 0.290 0.000 1.073 47 I CB 1.883 39.962 38.000 0.131 0.000 1.251 47 I HN 0.591 nan 8.210 nan 0.000 0.426 48 C N 5.378 124.994 119.300 0.527 0.000 2.416 48 C HA 0.179 4.639 4.460 0.000 0.000 0.355 48 C C 1.841 176.968 174.990 0.228 0.000 1.211 48 C CA -0.074 59.157 59.018 0.355 0.000 1.699 48 C CB -0.858 27.035 27.740 0.254 0.000 2.310 48 C HN 0.971 nan 8.230 nan 0.000 0.539 49 T N 0.809 115.475 114.554 0.186 0.000 3.113 49 T HA -0.067 4.283 4.350 0.000 0.000 0.256 49 T C 1.220 175.985 174.700 0.107 0.000 1.131 49 T CA 1.260 63.437 62.100 0.127 0.000 1.074 49 T CB -0.377 68.552 68.868 0.102 0.000 0.944 49 T HN 0.826 nan 8.240 nan 0.000 0.516 50 T N -1.970 112.659 114.554 0.124 0.000 3.086 50 T HA 0.603 4.953 4.350 0.000 0.000 0.250 50 T C 1.267 176.019 174.700 0.087 0.000 1.074 50 T CA 0.081 62.242 62.100 0.103 0.000 0.988 50 T CB 0.105 69.048 68.868 0.125 0.000 0.988 50 T HN 0.853 nan 8.240 nan 0.000 0.530 51 G N 1.410 110.263 108.800 0.088 0.000 2.317 51 G HA2 0.000 3.960 3.960 0.000 0.000 0.196 51 G HA3 0.000 3.960 3.960 0.000 0.000 0.196 51 G C -1.481 173.452 174.900 0.055 0.000 1.255 51 G CA -1.019 44.120 45.100 0.066 0.000 1.243 51 G HN 0.295 nan 8.290 nan 0.000 0.535 52 K N 0.451 120.861 120.400 0.015 0.000 2.350 52 K HA 0.397 4.717 4.320 0.000 0.000 0.279 52 K C 0.044 176.573 176.600 -0.119 0.000 1.027 52 K CA -0.541 55.725 56.287 -0.035 0.000 0.969 52 K CB 1.587 34.052 32.500 -0.059 0.000 0.954 52 K HN 0.472 nan 8.250 nan 0.000 0.474 53 L N 6.615 127.697 121.223 -0.235 0.000 2.462 53 L HA 0.072 4.412 4.340 0.000 0.000 0.272 53 L C -1.397 175.212 176.870 -0.435 0.000 1.166 53 L CA -0.821 53.712 54.840 -0.512 0.000 0.880 53 L CB 0.607 42.121 42.059 -0.908 0.000 1.142 53 L HN 0.480 nan 8.230 nan 0.000 0.473 54 P HA 0.007 nan 4.420 nan 0.000 0.249 54 P C -0.307 176.712 177.300 -0.469 0.000 1.229 54 P CA 0.450 63.318 63.100 -0.387 0.000 0.788 54 P CB 0.095 31.555 31.700 -0.400 0.000 1.072 55 V N -4.901 114.687 119.914 -0.545 0.000 3.074 55 V HA 0.706 4.826 4.120 0.000 0.000 0.314 55 V C -3.150 172.781 176.094 -0.272 0.000 1.117 55 V CA -3.413 58.583 62.300 -0.506 0.000 1.014 55 V CB 1.325 32.839 31.823 -0.516 0.000 1.057 55 V HN -0.340 nan 8.190 nan 0.000 0.438 56 P HA 0.189 nan 4.420 nan 0.000 0.271 56 P C -0.115 177.180 177.300 -0.009 0.000 1.216 56 P CA 0.219 63.327 63.100 0.012 0.000 0.771 56 P CB 0.365 32.077 31.700 0.020 0.000 0.864 57 W N 4.680 126.044 121.300 0.106 0.000 2.305 57 W HA -0.177 4.484 4.660 0.000 0.000 0.308 57 W C -0.628 175.970 176.519 0.131 0.000 1.226 57 W CA 1.546 58.979 57.345 0.147 0.000 1.253 57 W CB -2.486 27.138 29.460 0.273 0.000 1.146 57 W HN 0.546 nan 8.180 nan 0.000 0.507 58 P HA -0.196 nan 4.420 nan 0.000 0.219 58 P C 1.571 179.090 177.300 0.366 0.000 1.146 58 P CA 2.754 66.078 63.100 0.374 0.000 0.808 58 P CB -0.576 31.324 31.700 0.334 0.000 0.779 59 T N -3.811 110.823 114.554 0.133 0.000 3.072 59 T HA -0.010 4.340 4.350 0.000 0.000 0.266 59 T C 1.433 176.355 174.700 0.369 0.000 1.127 59 T CA 0.789 63.039 62.100 0.249 0.000 1.107 59 T CB -0.921 68.017 68.868 0.117 0.000 0.910 59 T HN 0.086 nan 8.240 nan 0.000 0.513 60 L N 0.275 121.568 121.223 0.118 0.000 2.640 60 L HA 0.270 4.610 4.340 0.000 0.000 0.230 60 L C 2.394 179.069 176.870 -0.326 0.000 1.123 60 L CA -0.167 54.523 54.840 -0.249 0.000 0.900 60 L CB -0.041 41.624 42.059 -0.655 0.000 1.146 60 L HN 0.101 nan 8.230 nan 0.000 0.484 61 V N 0.675 120.609 119.914 0.034 0.000 2.252 61 V HA -0.342 3.778 4.120 0.000 0.000 0.249 61 V C 2.787 178.915 176.094 0.056 0.000 1.056 61 V CA 2.827 65.140 62.300 0.021 0.000 1.022 61 V CB -0.963 30.748 31.823 -0.186 0.000 0.641 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.311 111.352 114.554 0.181 0.000 2.881 62 T HA -0.203 4.147 4.350 0.000 0.000 0.270 62 T C 1.727 176.550 174.700 0.205 0.000 1.068 62 T CA 1.965 64.212 62.100 0.244 0.000 1.131 62 T CB -0.613 68.527 68.868 0.453 0.000 0.871 62 T HN 0.469 nan 8.240 nan 0.000 0.479 63 T N 1.334 115.939 114.554 0.085 0.000 2.770 63 T HA 0.210 4.560 4.350 0.000 0.000 0.263 63 T C 0.534 175.286 174.700 0.086 0.000 1.039 63 T CA 0.368 62.481 62.100 0.023 0.000 1.142 63 T CB -0.379 68.393 68.868 -0.160 0.000 0.868 63 T HN 0.264 nan 8.240 nan 0.000 0.435 69 Q N 0.418 120.161 119.800 -0.094 0.000 2.500 69 Q HA -0.067 4.273 4.340 0.000 0.000 0.213 69 Q C 2.093 177.740 176.000 -0.589 0.000 0.974 69 Q CA 1.635 57.133 55.803 -0.509 0.000 0.918 69 Q CB -0.004 28.076 28.738 -1.096 0.000 0.980 69 Q HN 1.130 nan 8.270 nan 0.000 0.505 70 C N -1.404 117.722 119.300 -0.290 0.000 2.422 70 C HA -0.024 4.436 4.460 0.000 0.000 0.286 70 C C 1.606 176.178 174.990 -0.696 0.000 1.412 70 C CA -0.247 58.523 59.018 -0.414 0.000 1.786 70 C CB -1.358 26.146 27.740 -0.393 0.000 1.835 70 C HN 0.257 nan 8.230 nan 0.000 0.533 71 F N 2.155 122.029 119.950 -0.127 0.000 2.773 71 F HA 0.217 4.744 4.527 0.000 0.000 0.304 71 F C 1.529 177.322 175.800 -0.011 0.000 1.129 71 F CA -0.054 57.928 58.000 -0.031 0.000 1.378 71 F CB -0.549 38.482 39.000 0.052 0.000 1.095 71 F HN 0.044 nan 8.300 nan 0.000 0.565 72 S N 0.799 116.548 115.700 0.081 0.000 2.572 72 S HA 0.114 4.584 4.470 0.000 0.000 0.279 72 S C 0.498 175.185 174.600 0.144 0.000 1.341 72 S CA -0.587 57.671 58.200 0.098 0.000 1.043 72 S CB 0.607 63.865 63.200 0.097 0.000 0.887 72 S HN 0.266 nan 8.310 nan 0.000 0.516 73 R N 1.880 122.429 120.500 0.082 0.000 2.216 73 R HA 0.181 4.521 4.340 0.000 0.000 0.332 73 R C -1.570 174.714 176.300 -0.026 0.000 1.056 73 R CA -0.152 55.986 56.100 0.063 0.000 0.901 73 R CB 0.129 30.455 30.300 0.043 0.000 1.039 73 R HN 0.566 nan 8.270 nan 0.000 0.456 74 Y N 6.402 126.675 120.300 -0.046 0.000 2.353 74 Y HA 0.306 4.856 4.550 0.000 0.000 0.340 74 Y C -1.784 174.050 175.900 -0.109 0.000 0.972 74 Y CA -2.388 55.658 58.100 -0.089 0.000 1.157 74 Y CB 1.354 39.763 38.460 -0.085 0.000 1.157 74 Y HN 0.600 nan 8.280 nan 0.000 0.495 75 P HA -0.010 nan 4.420 nan 0.000 0.270 75 P C 0.356 177.621 177.300 -0.060 0.000 1.223 75 P CA 0.030 63.094 63.100 -0.060 0.000 0.785 75 P CB 0.948 32.599 31.700 -0.082 0.000 0.923 76 D N 0.398 120.813 120.400 0.026 0.000 2.149 76 D HA -0.223 4.417 4.640 0.000 0.000 0.194 76 D C 1.553 177.874 176.300 0.035 0.000 1.001 76 D CA 1.603 55.626 54.000 0.038 0.000 0.849 76 D CB -0.554 40.284 40.800 0.063 0.000 0.939 76 D HN 0.632 nan 8.370 nan 0.000 0.449 77 H N -0.919 118.153 119.070 0.003 0.000 2.555 77 H HA 0.119 4.675 4.556 0.000 0.000 0.269 77 H C 1.306 176.641 175.328 0.012 0.000 0.988 77 H CA 0.396 56.441 56.048 -0.004 0.000 1.178 77 H CB -0.283 29.466 29.762 -0.022 0.000 1.373 77 H HN 0.202 nan 8.280 nan 0.000 0.588 78 M N 0.366 119.759 119.600 -0.344 0.000 2.346 78 M HA 0.152 4.632 4.480 0.000 0.000 0.280 78 M C 1.356 177.700 176.300 0.074 0.000 1.075 78 M CA -0.076 55.149 55.300 -0.125 0.000 0.989 78 M CB 0.640 33.063 32.600 -0.296 0.000 1.447 78 M HN 0.027 nan 8.290 nan 0.000 0.511 79 K N 0.719 121.113 120.400 -0.011 0.000 2.283 79 K HA -0.048 4.273 4.320 0.000 0.000 0.202 79 K C 1.567 178.066 176.600 -0.168 0.000 1.048 79 K CA 0.919 57.166 56.287 -0.067 0.000 0.948 79 K CB 0.082 32.551 32.500 -0.051 0.000 0.742 79 K HN 0.346 nan 8.250 nan 0.000 0.458 80 R N -0.244 120.136 120.500 -0.200 0.000 2.328 80 R HA -0.069 4.271 4.340 0.000 0.000 0.207 80 R C 0.636 176.606 176.300 -0.550 0.000 1.056 80 R CA 0.820 56.700 56.100 -0.365 0.000 1.016 80 R CB -0.067 29.988 30.300 -0.408 0.000 0.872 80 R HN 0.329 nan 8.270 nan 0.000 0.471 81 H N -1.324 117.625 119.070 -0.201 0.000 2.542 81 H HA 0.103 4.660 4.556 0.000 0.000 0.283 81 H C -0.463 174.655 175.328 -0.351 0.000 1.059 81 H CA -0.294 55.629 56.048 -0.209 0.000 1.162 81 H CB 0.375 29.973 29.762 -0.274 0.000 1.539 81 H HN -0.051 nan 8.280 nan 0.000 0.543 82 D N 0.539 120.605 120.400 -0.557 0.000 2.522 82 D HA -0.054 4.587 4.640 0.000 0.000 0.218 82 D C 0.933 177.005 176.300 -0.380 0.000 1.149 82 D CA -0.444 53.036 54.000 -0.866 0.000 0.981 82 D CB -0.419 39.697 40.800 -1.140 0.000 1.041 82 D HN 0.210 nan 8.370 nan 0.000 0.518 83 F N 3.168 122.848 119.950 -0.450 0.000 2.126 83 F HA -0.208 4.319 4.527 0.000 0.000 0.299 83 F C 1.175 176.761 175.800 -0.356 0.000 1.096 83 F CA 1.547 59.288 58.000 -0.431 0.000 1.255 83 F CB -0.223 38.413 39.000 -0.607 0.000 0.997 83 F HN 0.217 nan 8.300 nan 0.000 0.479 84 F N 1.063 120.943 119.950 -0.116 0.000 2.069 84 F HA -0.166 4.361 4.527 0.000 0.000 0.298 84 F C 2.408 178.112 175.800 -0.161 0.000 1.113 84 F CA 1.903 59.820 58.000 -0.140 0.000 1.214 84 F CB -1.111 37.875 39.000 -0.022 0.000 0.978 84 F HN -0.131 nan 8.300 nan 0.000 0.474 85 K N 0.127 120.479 120.400 -0.081 0.000 2.155 85 K HA -0.094 4.226 4.320 0.000 0.000 0.203 85 K C 2.258 178.823 176.600 -0.058 0.000 1.052 85 K CA 1.371 57.574 56.287 -0.140 0.000 0.948 85 K CB -0.404 31.923 32.500 -0.289 0.000 0.728 85 K HN 0.322 nan 8.250 nan 0.000 0.448 86 S N 0.976 116.566 115.700 -0.183 0.000 2.423 86 S HA -0.075 4.395 4.470 0.000 0.000 0.231 86 S C 2.103 176.593 174.600 -0.185 0.000 1.014 86 S CA 0.902 58.994 58.200 -0.180 0.000 0.965 86 S CB -0.120 62.945 63.200 -0.225 0.000 0.785 86 S HN 0.261 nan 8.310 nan 0.000 0.495 87 A N 1.084 123.739 122.820 -0.275 0.000 2.206 87 A HA 0.368 4.688 4.320 0.000 0.000 0.211 87 A C 1.014 178.608 177.584 0.016 0.000 1.158 87 A CA 0.257 52.185 52.037 -0.181 0.000 0.761 87 A CB -0.378 18.446 19.000 -0.294 0.000 0.801 87 A HN 0.502 nan 8.150 nan 0.000 0.473 88 M N -0.114 119.541 119.600 0.091 0.000 2.288 88 M HA 0.234 4.714 4.480 0.000 0.000 0.334 88 M C -1.648 174.704 176.300 0.085 0.000 1.150 88 M CA -2.463 52.953 55.300 0.195 0.000 1.118 88 M CB 0.255 33.118 32.600 0.439 0.000 1.501 88 M HN -0.044 nan 8.290 nan 0.000 0.462 89 P HA -0.008 nan 4.420 nan 0.000 0.236 89 P C 0.379 177.778 177.300 0.165 0.000 1.177 89 P CA 0.975 64.158 63.100 0.139 0.000 0.773 89 P CB 0.224 31.890 31.700 -0.058 0.000 0.878 90 E N 0.288 120.540 120.200 0.086 0.000 2.204 90 E HA 0.147 4.497 4.350 0.000 0.000 0.195 90 E C 1.354 177.991 176.600 0.063 0.000 0.990 90 E CA 0.999 57.439 56.400 0.067 0.000 0.821 90 E CB -0.625 29.102 29.700 0.045 0.000 0.750 90 E HN 0.325 nan 8.360 nan 0.000 0.477 91 G N -0.233 108.608 108.800 0.067 0.000 2.610 91 G HA2 -0.120 3.840 3.960 0.000 0.000 0.304 91 G HA3 -0.120 3.840 3.960 0.000 0.000 0.304 91 G C -1.088 173.862 174.900 0.083 0.000 1.309 91 G CA -0.512 44.586 45.100 -0.003 0.000 0.906 91 G HN 0.282 nan 8.290 nan 0.000 0.521 92 Y N -3.208 117.164 120.300 0.120 0.000 2.588 92 Y HA 0.753 5.303 4.550 0.000 0.000 0.343 92 Y C -0.196 175.807 175.900 0.172 0.000 1.065 92 Y CA -1.609 56.596 58.100 0.174 0.000 1.038 92 Y CB 1.157 39.793 38.460 0.293 0.000 1.297 92 Y HN 0.733 nan 8.280 nan 0.000 0.467 93 V N 2.910 123.057 119.914 0.388 0.000 2.439 93 V HA 0.353 4.473 4.120 0.000 0.000 0.282 93 V C -0.456 175.866 176.094 0.379 0.000 1.039 93 V CA -0.448 62.024 62.300 0.287 0.000 0.913 93 V CB 1.205 33.142 31.823 0.191 0.000 0.983 93 V HN 0.846 nan 8.190 nan 0.000 0.460 94 Q N 4.018 124.027 119.800 0.348 0.000 2.333 94 Q HA 0.505 4.845 4.340 0.000 0.000 0.268 94 Q C -0.940 175.185 176.000 0.209 0.000 1.007 94 Q CA -0.503 55.495 55.803 0.325 0.000 0.810 94 Q CB 1.576 30.567 28.738 0.421 0.000 1.264 94 Q HN 0.807 nan 8.270 nan 0.000 0.452 95 E N 3.400 123.700 120.200 0.167 0.000 2.222 95 E HA 0.561 4.911 4.350 0.000 0.000 0.267 95 E C -1.037 175.630 176.600 0.112 0.000 0.884 95 E CA -0.839 55.633 56.400 0.120 0.000 0.764 95 E CB 2.098 31.856 29.700 0.097 0.000 1.169 95 E HN 0.425 nan 8.360 nan 0.000 0.413 96 R N 1.086 121.636 120.500 0.082 0.000 2.725 96 R HA 0.491 4.831 4.340 0.000 0.000 0.277 96 R C -1.085 175.208 176.300 -0.011 0.000 0.987 96 R CA -0.800 55.332 56.100 0.054 0.000 0.901 96 R CB 2.486 32.816 30.300 0.050 0.000 1.207 96 R HN 0.423 nan 8.270 nan 0.000 0.463 97 T N 2.739 117.262 114.554 -0.051 0.000 2.797 97 T HA 0.529 4.879 4.350 0.000 0.000 0.279 97 T C 0.008 174.498 174.700 -0.350 0.000 0.991 97 T CA -0.486 61.464 62.100 -0.250 0.000 0.979 97 T CB 1.066 69.706 68.868 -0.380 0.000 0.943 97 T HN 0.319 nan 8.240 nan 0.000 0.444 98 I N 3.387 123.661 120.570 -0.493 0.000 2.382 98 I HA 0.380 4.550 4.170 0.000 0.000 0.285 98 I C -0.973 174.743 176.117 -0.669 0.000 1.007 98 I CA -0.718 60.195 61.300 -0.645 0.000 1.142 98 I CB 0.991 38.543 38.000 -0.747 0.000 1.289 98 I HN 0.532 nan 8.210 nan 0.000 0.453 99 F N 6.135 125.869 119.950 -0.360 0.000 2.371 99 F HA 0.394 4.921 4.527 0.000 0.000 0.363 99 F C -0.041 175.539 175.800 -0.366 0.000 1.122 99 F CA -0.424 57.425 58.000 -0.252 0.000 1.129 99 F CB 0.455 39.388 39.000 -0.112 0.000 1.173 99 F HN 0.221 nan 8.300 nan 0.000 0.489 100 F N 3.101 123.042 119.950 -0.014 0.000 2.444 100 F HA 0.207 4.734 4.527 0.000 0.000 0.360 100 F C 0.756 176.561 175.800 0.009 0.000 1.106 100 F CA -0.758 57.241 58.000 -0.002 0.000 1.170 100 F CB 0.611 39.603 39.000 -0.014 0.000 1.113 100 F HN 0.345 nan 8.300 nan 0.000 0.521 101 K N 3.896 124.383 120.400 0.144 0.000 2.484 101 K HA -0.058 4.262 4.320 0.000 0.000 0.280 101 K C 0.187 176.834 176.600 0.079 0.000 1.013 101 K CA 0.237 56.573 56.287 0.082 0.000 1.029 101 K CB 0.218 32.751 32.500 0.056 0.000 0.902 101 K HN 0.736 nan 8.250 nan 0.000 0.481 102 D N 1.523 121.945 120.400 0.038 0.000 3.012 102 D HA -0.211 4.429 4.640 0.000 0.000 0.222 102 D C -0.414 175.892 176.300 0.011 0.000 1.167 102 D CA 1.381 55.392 54.000 0.019 0.000 0.854 102 D CB -0.555 40.259 40.800 0.023 0.000 1.107 102 D HN 0.711 nan 8.370 nan 0.000 0.421 103 D N -2.018 118.382 120.400 -0.000 0.000 3.057 103 D HA 0.545 5.185 4.640 0.000 0.000 0.328 103 D C 0.646 176.784 176.300 -0.271 0.000 1.317 103 D CA 0.243 54.194 54.000 -0.082 0.000 0.973 103 D CB 0.703 41.510 40.800 0.012 0.000 1.424 103 D HN 0.005 nan 8.370 nan 0.000 0.569 104 G N -0.770 107.536 108.800 -0.823 0.000 2.508 104 G HA2 0.501 4.462 3.960 0.000 0.000 0.278 104 G HA3 0.501 4.462 3.960 0.000 0.000 0.278 104 G C -0.524 173.855 174.900 -0.869 0.000 1.389 104 G CA -0.259 44.069 45.100 -1.288 0.000 1.050 104 G HN 0.646 nan 8.290 nan 0.000 0.522 105 N N -2.920 115.419 118.700 -0.603 0.000 2.284 105 N HA 0.467 5.207 4.740 0.000 0.000 0.289 105 N C -1.859 173.787 175.510 0.225 0.000 1.179 105 N CA -0.834 52.129 53.050 -0.146 0.000 0.774 105 N CB 1.569 39.852 38.487 -0.339 0.000 1.548 105 N HN 0.324 nan 8.380 nan 0.000 0.473 106 Y N 0.120 120.528 120.300 0.180 0.000 2.361 106 Y HA 0.500 5.050 4.550 0.000 0.000 0.332 106 Y C 0.033 175.891 175.900 -0.070 0.000 1.101 106 Y CA -0.984 57.191 58.100 0.125 0.000 1.137 106 Y CB 1.518 40.076 38.460 0.163 0.000 1.207 106 Y HN 0.416 nan 8.280 nan 0.000 0.463 107 K N 1.844 122.315 120.400 0.118 0.000 2.323 107 K HA 0.591 4.912 4.320 0.000 0.000 0.259 107 K C -0.642 175.976 176.600 0.030 0.000 0.947 107 K CA -0.703 55.595 56.287 0.020 0.000 0.819 107 K CB 1.742 34.237 32.500 -0.007 0.000 1.109 107 K HN 0.756 nan 8.250 nan 0.000 0.429 108 T N -0.149 114.422 114.554 0.027 0.000 2.893 108 T HA 0.549 4.899 4.350 0.000 0.000 0.291 108 T C -0.713 174.016 174.700 0.048 0.000 1.028 108 T CA -1.046 61.071 62.100 0.028 0.000 0.995 108 T CB 1.967 70.857 68.868 0.038 0.000 1.051 108 T HN 0.574 nan 8.240 nan 0.000 0.470 109 R N 0.934 121.463 120.500 0.048 0.000 2.538 109 R HA 0.723 5.063 4.340 0.000 0.000 0.292 109 R C -1.727 174.619 176.300 0.077 0.000 1.008 109 R CA -0.664 55.477 56.100 0.069 0.000 0.896 109 R CB 1.659 31.992 30.300 0.054 0.000 1.187 109 R HN 1.040 nan 8.270 nan 0.000 0.440 110 A N 3.596 126.481 122.820 0.108 0.000 2.475 110 A HA 0.493 4.813 4.320 0.000 0.000 0.301 110 A C -1.337 176.311 177.584 0.107 0.000 1.059 110 A CA -0.769 51.333 52.037 0.109 0.000 0.710 110 A CB 1.808 20.892 19.000 0.140 0.000 1.288 110 A HN 0.781 nan 8.150 nan 0.000 0.408 111 E N 0.755 120.993 120.200 0.064 0.000 2.158 111 E HA 0.519 4.869 4.350 0.000 0.000 0.271 111 E C -1.326 175.248 176.600 -0.043 0.000 0.911 111 E CA -0.685 55.729 56.400 0.022 0.000 0.767 111 E CB 2.265 31.979 29.700 0.024 0.000 1.120 111 E HN 0.332 nan 8.360 nan 0.000 0.405 112 V N 4.685 124.487 119.914 -0.187 0.000 2.350 112 V HA 0.398 4.518 4.120 0.000 0.000 0.285 112 V C -0.268 175.625 176.094 -0.336 0.000 1.014 112 V CA -0.539 61.577 62.300 -0.308 0.000 0.831 112 V CB 0.821 32.301 31.823 -0.571 0.000 1.000 112 V HN 0.672 nan 8.190 nan 0.000 0.433 113 K N 3.365 123.648 120.400 -0.196 0.000 2.579 113 K HA 0.572 4.892 4.320 0.000 0.000 0.284 113 K C -1.517 175.011 176.600 -0.120 0.000 0.990 113 K CA -0.918 55.306 56.287 -0.104 0.000 0.880 113 K CB 1.506 33.992 32.500 -0.023 0.000 1.488 113 K HN 0.189 nan 8.250 nan 0.000 0.425 114 F N 1.674 121.608 119.950 -0.027 0.000 2.495 114 F HA 0.184 4.711 4.527 0.000 0.000 0.365 114 F C 0.138 175.926 175.800 -0.019 0.000 1.090 114 F CA 0.423 58.406 58.000 -0.028 0.000 1.235 114 F CB 1.040 40.008 39.000 -0.053 0.000 1.119 114 F HN 0.414 nan 8.300 nan 0.000 0.562 115 E N 2.589 122.868 120.200 0.132 0.000 2.207 115 E HA 0.444 4.794 4.350 0.000 0.000 0.250 115 E C 0.594 177.253 176.600 0.099 0.000 0.890 115 E CA -0.258 56.195 56.400 0.088 0.000 0.749 115 E CB 1.274 30.998 29.700 0.040 0.000 1.193 115 E HN 0.846 nan 8.360 nan 0.000 0.423 116 G N 4.294 113.149 108.800 0.092 0.000 2.583 116 G HA2 -0.415 3.545 3.960 0.000 0.000 0.292 116 G HA3 -0.415 3.545 3.960 0.000 0.000 0.292 116 G C 0.531 175.508 174.900 0.128 0.000 1.203 116 G CA 0.609 45.753 45.100 0.074 0.000 0.987 116 G HN 0.706 nan 8.290 nan 0.000 0.554 117 D N -0.020 120.447 120.400 0.113 0.000 2.339 117 D HA 0.306 4.946 4.640 0.000 0.000 0.217 117 D C 1.035 177.487 176.300 0.254 0.000 1.050 117 D CA 1.157 55.247 54.000 0.150 0.000 0.856 117 D CB 0.037 40.875 40.800 0.063 0.000 0.922 117 D HN 0.490 nan 8.370 nan 0.000 0.518 118 T N 1.339 116.006 114.554 0.189 0.000 2.795 118 T HA 0.266 4.617 4.350 0.000 0.000 0.282 118 T C -0.376 174.254 174.700 -0.117 0.000 0.980 118 T CA -0.840 61.297 62.100 0.061 0.000 1.012 118 T CB 1.616 70.497 68.868 0.022 0.000 0.936 118 T HN 0.055 nan 8.240 nan 0.000 0.457 119 L N 5.434 126.469 121.223 -0.313 0.000 2.315 119 L HA 0.474 4.814 4.340 0.000 0.000 0.283 119 L C -0.908 175.860 176.870 -0.170 0.000 1.089 119 L CA -0.103 54.429 54.840 -0.513 0.000 0.833 119 L CB 0.338 42.140 42.059 -0.428 0.000 1.170 119 L HN 0.393 nan 8.230 nan 0.000 0.442 120 V N 5.945 125.768 119.914 -0.151 0.000 2.495 120 V HA 0.371 4.491 4.120 0.000 0.000 0.298 120 V C 0.175 176.251 176.094 -0.030 0.000 1.031 120 V CA -0.812 61.456 62.300 -0.053 0.000 0.871 120 V CB 1.833 33.636 31.823 -0.032 0.000 0.988 120 V HN 0.798 nan 8.190 nan 0.000 0.432 121 N N 4.446 123.165 118.700 0.031 0.000 2.564 121 N HA 0.422 5.162 4.740 0.000 0.000 0.248 121 N C -0.663 174.902 175.510 0.092 0.000 0.986 121 N CA -0.695 52.397 53.050 0.070 0.000 0.921 121 N CB 0.787 39.358 38.487 0.141 0.000 1.136 121 N HN 0.606 nan 8.380 nan 0.000 0.509 122 R N 3.777 124.317 120.500 0.067 0.000 2.295 122 R HA 0.484 4.825 4.340 0.000 0.000 0.324 122 R C -0.746 175.599 176.300 0.076 0.000 0.968 122 R CA -0.484 55.657 56.100 0.069 0.000 0.837 122 R CB 1.408 31.734 30.300 0.043 0.000 1.133 122 R HN 0.477 nan 8.270 nan 0.000 0.450 123 I N 1.506 122.127 120.570 0.086 0.000 2.569 123 I HA 0.297 4.467 4.170 0.000 0.000 0.296 123 I C -0.203 175.930 176.117 0.026 0.000 1.028 123 I CA -0.717 60.627 61.300 0.073 0.000 1.082 123 I CB 2.348 40.412 38.000 0.108 0.000 1.264 123 I HN 0.392 nan 8.210 nan 0.000 0.429 124 E N 5.721 125.924 120.200 0.005 0.000 2.183 124 E HA 0.661 5.011 4.350 0.000 0.000 0.271 124 E C -1.277 175.288 176.600 -0.058 0.000 0.919 124 E CA -0.802 55.575 56.400 -0.039 0.000 0.781 124 E CB 3.062 32.747 29.700 -0.025 0.000 1.140 124 E HN 0.398 nan 8.360 nan 0.000 0.402 125 L N 2.725 123.874 121.223 -0.124 0.000 2.410 125 L HA 0.562 4.903 4.340 0.000 0.000 0.270 125 L C -1.460 175.331 176.870 -0.133 0.000 0.983 125 L CA -0.815 53.941 54.840 -0.140 0.000 0.822 125 L CB 1.298 43.218 42.059 -0.231 0.000 1.285 125 L HN 0.291 nan 8.230 nan 0.000 0.409 126 K N 3.294 123.666 120.400 -0.047 0.000 2.426 126 K HA 0.778 5.098 4.320 0.000 0.000 0.254 126 K C -0.805 175.873 176.600 0.130 0.000 0.936 126 K CA -0.319 55.975 56.287 0.013 0.000 0.801 126 K CB 2.067 34.578 32.500 0.019 0.000 1.139 126 K HN 0.659 nan 8.250 nan 0.000 0.424 127 G N 4.432 113.362 108.800 0.216 0.000 2.461 127 G HA2 0.713 4.673 3.960 0.000 0.000 0.323 127 G HA3 0.713 4.673 3.960 0.000 0.000 0.323 127 G C -0.870 174.285 174.900 0.425 0.000 1.229 127 G CA -0.821 44.583 45.100 0.506 0.000 0.941 127 G HN 0.744 nan 8.290 nan 0.000 0.477 128 I N -1.525 119.272 120.570 0.380 0.000 3.095 128 I HA 0.651 4.821 4.170 0.000 0.000 0.310 128 I C -0.648 175.490 176.117 0.035 0.000 1.196 128 I CA -1.025 60.399 61.300 0.205 0.000 0.985 128 I CB 2.703 40.761 38.000 0.096 0.000 1.250 128 I HN 0.458 nan 8.210 nan 0.000 0.446 129 D N 1.142 121.563 120.400 0.035 0.000 2.945 129 D HA -0.202 4.438 4.640 0.000 0.000 0.225 129 D C -0.606 175.592 176.300 -0.169 0.000 1.158 129 D CA 1.154 55.114 54.000 -0.067 0.000 0.805 129 D CB -1.427 39.312 40.800 -0.102 0.000 1.098 129 D HN 0.446 nan 8.370 nan 0.000 0.426 130 F N 0.950 120.904 119.950 0.008 0.000 2.429 130 F HA 0.203 4.731 4.527 0.000 0.000 0.348 130 F C 1.683 177.464 175.800 -0.030 0.000 1.109 130 F CA -0.055 57.925 58.000 -0.033 0.000 1.232 130 F CB 0.675 39.632 39.000 -0.072 0.000 1.157 130 F HN -0.401 nan 8.300 nan 0.000 0.564 131 K N 2.609 123.082 120.400 0.123 0.000 2.298 131 K HA 0.042 4.362 4.320 0.000 0.000 0.280 131 K C 0.799 177.430 176.600 0.052 0.000 1.032 131 K CA -0.405 55.918 56.287 0.060 0.000 0.958 131 K CB 0.793 33.311 32.500 0.030 0.000 0.978 131 K HN 0.557 nan 8.250 nan 0.000 0.472 132 E N 1.353 121.573 120.200 0.034 0.000 2.204 132 E HA -0.164 4.186 4.350 0.000 0.000 0.194 132 E C 0.271 176.859 176.600 -0.021 0.000 0.989 132 E CA 1.308 57.715 56.400 0.012 0.000 0.824 132 E CB 0.097 29.814 29.700 0.028 0.000 0.756 132 E HN 0.539 nan 8.360 nan 0.000 0.477 133 D N -0.244 120.148 120.400 -0.013 0.000 2.696 133 D HA 0.161 4.802 4.640 0.000 0.000 0.269 133 D C 0.366 176.653 176.300 -0.022 0.000 1.319 133 D CA -0.100 53.886 54.000 -0.024 0.000 0.826 133 D CB 0.114 40.908 40.800 -0.009 0.000 1.086 133 D HN 0.020 nan 8.370 nan 0.000 0.481 134 G N -0.331 108.456 108.800 -0.021 0.000 2.611 134 G HA2 -0.043 3.917 3.960 0.000 0.000 0.273 134 G HA3 -0.043 3.917 3.960 0.000 0.000 0.273 134 G C 0.917 175.788 174.900 -0.049 0.000 1.305 134 G CA -0.514 44.578 45.100 -0.014 0.000 1.010 134 G HN 0.277 nan 8.290 nan 0.000 0.509 135 N N -1.129 117.549 118.700 -0.037 0.000 2.289 135 N HA -0.101 4.639 4.740 0.000 0.000 0.184 135 N C 1.926 177.345 175.510 -0.151 0.000 1.016 135 N CA 0.570 53.586 53.050 -0.057 0.000 0.872 135 N CB -0.024 38.458 38.487 -0.008 0.000 0.973 135 N HN 0.384 nan 8.380 nan 0.000 0.433 136 I N 0.253 120.688 120.570 -0.225 0.000 2.368 136 I HA -0.095 4.075 4.170 0.000 0.000 0.238 136 I C 1.774 177.575 176.117 -0.527 0.000 1.076 136 I CA 0.798 61.848 61.300 -0.417 0.000 1.397 136 I CB -0.223 37.426 38.000 -0.584 0.000 1.141 136 I HN 0.037 nan 8.210 nan 0.000 0.430 137 L N 0.280 121.245 121.223 -0.430 0.000 2.376 137 L HA 0.008 4.348 4.340 0.000 0.000 0.219 137 L C 2.105 178.719 176.870 -0.426 0.000 1.133 137 L CA 0.906 55.455 54.840 -0.485 0.000 0.816 137 L CB -0.755 41.121 42.059 -0.305 0.000 0.933 137 L HN 0.392 nan 8.230 nan 0.000 0.449 138 G N -2.801 105.829 108.800 -0.283 0.000 3.042 138 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 138 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 138 G C 0.285 175.137 174.900 -0.081 0.000 1.166 138 G CA -0.274 44.739 45.100 -0.145 0.000 0.767 138 G HN 0.500 nan 8.290 nan 0.000 0.546 139 H N -0.248 118.758 119.070 -0.108 0.000 2.672 139 H HA -0.110 4.446 4.556 0.000 0.000 0.325 139 H C 0.844 176.145 175.328 -0.045 0.000 1.158 139 H CA 1.265 57.259 56.048 -0.089 0.000 1.134 139 H CB -1.226 28.483 29.762 -0.088 0.000 1.553 139 H HN 0.491 nan 8.280 nan 0.000 0.419 140 K N 0.395 120.809 120.400 0.023 0.000 2.358 140 K HA 0.251 4.571 4.320 0.000 0.000 0.197 140 K C 0.972 177.600 176.600 0.047 0.000 1.025 140 K CA -0.090 56.217 56.287 0.033 0.000 1.104 140 K CB 1.120 33.628 32.500 0.012 0.000 0.855 140 K HN 0.165 nan 8.250 nan 0.000 0.531 141 L N 2.218 123.470 121.223 0.049 0.000 2.371 141 L HA 0.180 4.520 4.340 0.000 0.000 0.272 141 L C 0.482 177.425 176.870 0.121 0.000 1.124 141 L CA -0.200 54.683 54.840 0.071 0.000 0.816 141 L CB 0.656 42.732 42.059 0.028 0.000 1.129 141 L HN 0.115 nan 8.230 nan 0.000 0.448 142 E N 1.092 121.371 120.200 0.131 0.000 2.390 142 E HA -0.014 4.336 4.350 0.000 0.000 0.261 142 E C -1.003 175.736 176.600 0.231 0.000 1.076 142 E CA -0.232 56.264 56.400 0.161 0.000 0.905 142 E CB 0.726 30.502 29.700 0.128 0.000 0.984 142 E HN 0.320 nan 8.360 nan 0.000 0.427 143 Y N 4.377 124.741 120.300 0.107 0.000 2.636 143 Y HA 0.091 4.641 4.550 0.000 0.000 0.334 143 Y C -0.747 175.236 175.900 0.138 0.000 1.286 143 Y CA -0.274 57.902 58.100 0.127 0.000 1.688 143 Y CB -0.838 37.673 38.460 0.085 0.000 1.662 143 Y HN 0.496 nan 8.280 nan 0.000 0.465 144 N N 1.021 119.749 118.700 0.047 0.000 3.179 144 N HA 0.364 5.105 4.740 0.000 0.000 0.250 144 N C -2.380 173.248 175.510 0.198 0.000 1.507 144 N CA -1.036 52.056 53.050 0.070 0.000 0.883 144 N CB 1.241 39.783 38.487 0.093 0.000 1.435 144 N HN 0.112 nan 8.380 nan 0.000 0.532 145 Y N -0.567 119.756 120.300 0.038 0.000 2.436 145 Y HA 0.427 4.977 4.550 0.000 0.000 0.327 145 Y C -1.277 174.656 175.900 0.055 0.000 1.138 145 Y CA -0.727 57.426 58.100 0.088 0.000 1.042 145 Y CB 1.611 40.121 38.460 0.083 0.000 1.302 145 Y HN 0.578 nan 8.280 nan 0.000 0.439 146 N N 1.604 120.247 118.700 -0.095 0.000 2.445 146 N HA 0.184 4.924 4.740 0.000 0.000 0.264 146 N C -0.573 174.808 175.510 -0.216 0.000 1.227 146 N CA -0.258 52.683 53.050 -0.181 0.000 0.963 146 N CB 1.691 39.971 38.487 -0.344 0.000 1.188 146 N HN 0.515 nan 8.380 nan 0.000 0.491 147 S N -0.325 115.215 115.700 -0.267 0.000 2.565 147 S HA 0.218 4.688 4.470 0.000 0.000 0.276 147 S C -0.947 173.357 174.600 -0.494 0.000 1.326 147 S CA -0.179 57.893 58.200 -0.214 0.000 1.045 147 S CB -0.056 63.080 63.200 -0.106 0.000 0.918 147 S HN 0.473 nan 8.310 nan 0.000 0.505 148 H N 1.988 121.051 119.070 -0.013 0.000 2.895 148 H HA 0.390 4.947 4.556 0.000 0.000 0.373 148 H C -0.754 174.507 175.328 -0.112 0.000 1.174 148 H CA -0.776 55.237 56.048 -0.058 0.000 1.144 148 H CB 1.234 30.955 29.762 -0.068 0.000 1.793 148 H HN 0.657 nan 8.280 nan 0.000 0.551 149 N N 0.729 119.414 118.700 -0.024 0.000 2.426 149 N HA 0.372 5.112 4.740 0.000 0.000 0.275 149 N C -1.188 174.130 175.510 -0.320 0.000 1.019 149 N CA -0.546 52.367 53.050 -0.228 0.000 0.941 149 N CB 1.849 40.017 38.487 -0.530 0.000 1.123 149 N HN 0.081 nan 8.380 nan 0.000 0.486 150 V N 3.689 123.381 119.914 -0.371 0.000 2.333 150 V HA 0.201 4.321 4.120 0.000 0.000 0.274 150 V C -0.818 175.137 176.094 -0.231 0.000 1.028 150 V CA -0.512 61.573 62.300 -0.358 0.000 0.851 150 V CB -0.217 31.293 31.823 -0.521 0.000 1.000 150 V HN 0.578 nan 8.190 nan 0.000 0.456 151 Y N 5.366 125.708 120.300 0.069 0.000 2.327 151 Y HA 0.543 5.093 4.550 0.000 0.000 0.336 151 Y C 0.411 176.316 175.900 0.007 0.000 1.035 151 Y CA -0.334 57.794 58.100 0.048 0.000 1.165 151 Y CB 0.985 39.468 38.460 0.038 0.000 1.181 151 Y HN 0.431 nan 8.280 nan 0.000 0.494 152 I N 5.309 125.884 120.570 0.009 0.000 2.433 152 I HA 0.469 4.639 4.170 0.000 0.000 0.292 152 I C -0.525 175.565 176.117 -0.046 0.000 1.001 152 I CA -0.614 60.632 61.300 -0.090 0.000 1.119 152 I CB 1.422 39.214 38.000 -0.346 0.000 1.289 152 I HN 0.521 nan 8.210 nan 0.000 0.438 153 M N 4.448 124.041 119.600 -0.011 0.000 2.572 153 M HA 0.611 5.091 4.480 0.000 0.000 0.299 153 M C -0.352 175.934 176.300 -0.024 0.000 1.205 153 M CA -0.678 54.631 55.300 0.016 0.000 0.876 153 M CB 2.338 34.958 32.600 0.033 0.000 1.728 153 M HN 0.598 nan 8.290 nan 0.000 0.458 154 A N 0.821 123.643 122.820 0.002 0.000 2.407 154 A HA 0.339 4.659 4.320 0.000 0.000 0.248 154 A C -0.547 177.018 177.584 -0.032 0.000 1.082 154 A CA -0.001 52.018 52.037 -0.031 0.000 0.785 154 A CB 0.115 19.124 19.000 0.016 0.000 1.020 154 A HN 0.789 nan 8.150 nan 0.000 0.489 155 D N 1.198 121.564 120.400 -0.057 0.000 2.441 155 D HA 0.162 4.802 4.640 0.000 0.000 0.287 155 D C 0.852 177.140 176.300 -0.020 0.000 1.198 155 D CA -0.304 53.677 54.000 -0.031 0.000 0.894 155 D CB 0.579 41.357 40.800 -0.037 0.000 1.070 155 D HN 0.626 nan 8.370 nan 0.000 0.499 156 K N 1.071 121.470 120.400 -0.003 0.000 2.097 156 K HA -0.148 4.173 4.320 0.000 0.000 0.206 156 K C 1.403 178.010 176.600 0.013 0.000 1.049 156 K CA 1.130 57.422 56.287 0.009 0.000 0.933 156 K CB 0.363 32.874 32.500 0.017 0.000 0.717 156 K HN 0.175 nan 8.250 nan 0.000 0.442 157 Q N 0.639 120.445 119.800 0.011 0.000 2.226 157 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 157 Q C 0.798 176.807 176.000 0.015 0.000 0.975 157 Q CA 1.339 57.150 55.803 0.013 0.000 0.866 157 Q CB 0.168 28.913 28.738 0.011 0.000 0.915 157 Q HN 0.341 nan 8.270 nan 0.000 0.440 158 K N 0.314 120.721 120.400 0.012 0.000 2.440 158 K HA 0.128 4.448 4.320 0.000 0.000 0.206 158 K C -0.070 176.544 176.600 0.023 0.000 1.025 158 K CA -0.221 56.076 56.287 0.017 0.000 1.135 158 K CB 0.195 32.702 32.500 0.012 0.000 0.856 158 K HN 0.197 nan 8.250 nan 0.000 0.502 159 N N 0.534 119.250 118.700 0.027 0.000 2.725 159 N HA -0.183 4.557 4.740 0.000 0.000 0.249 159 N C -0.321 175.226 175.510 0.062 0.000 1.103 159 N CA 0.471 53.553 53.050 0.053 0.000 0.707 159 N CB -0.486 38.041 38.487 0.067 0.000 1.043 159 N HN 0.484 nan 8.380 nan 0.000 0.553 160 G N -0.308 108.475 108.800 -0.029 0.000 2.753 160 G HA2 0.618 4.578 3.960 0.000 0.000 0.303 160 G HA3 0.618 4.578 3.960 0.000 0.000 0.303 160 G C -0.853 173.826 174.900 -0.368 0.000 1.242 160 G CA -0.277 44.705 45.100 -0.198 0.000 0.810 160 G HN 0.367 nan 8.290 nan 0.000 0.515 161 I N -2.358 117.867 120.570 -0.576 0.000 2.846 161 I HA 0.820 4.990 4.170 0.000 0.000 0.307 161 I C -1.002 174.976 176.117 -0.233 0.000 1.053 161 I CA -1.159 59.881 61.300 -0.433 0.000 1.050 161 I CB 2.501 40.120 38.000 -0.636 0.000 1.239 161 I HN 0.237 nan 8.210 nan 0.000 0.439 162 K N 3.196 123.525 120.400 -0.119 0.000 2.270 162 K HA 0.774 5.094 4.320 0.000 0.000 0.255 162 K C -1.470 175.137 176.600 0.011 0.000 0.936 162 K CA -0.804 55.468 56.287 -0.025 0.000 0.809 162 K CB 2.755 35.262 32.500 0.011 0.000 1.131 162 K HN 0.473 nan 8.250 nan 0.000 0.427 163 V N 2.553 122.507 119.914 0.067 0.000 2.760 163 V HA 0.416 4.536 4.120 0.000 0.000 0.309 163 V C -0.788 175.385 176.094 0.132 0.000 1.077 163 V CA -0.970 61.413 62.300 0.139 0.000 0.910 163 V CB 1.930 33.879 31.823 0.210 0.000 1.008 163 V HN 0.849 nan 8.190 nan 0.000 0.424 164 N N 3.653 122.456 118.700 0.172 0.000 2.287 164 N HA 0.728 5.468 4.740 0.000 0.000 0.289 164 N C -1.742 173.918 175.510 0.249 0.000 1.066 164 N CA -0.198 52.850 53.050 -0.002 0.000 0.841 164 N CB 3.034 41.435 38.487 -0.143 0.000 1.599 164 N HN 0.605 nan 8.380 nan 0.000 0.476 165 F N -0.149 119.740 119.950 -0.102 0.000 2.807 165 F HA 0.487 5.014 4.527 0.000 0.000 0.316 165 F C -1.645 174.070 175.800 -0.141 0.000 1.162 165 F CA -1.036 56.925 58.000 -0.067 0.000 0.910 165 F CB 1.147 40.098 39.000 -0.082 0.000 1.314 165 F HN 0.261 nan 8.300 nan 0.000 0.454 166 K N 2.556 122.973 120.400 0.028 0.000 2.604 166 K HA 0.513 4.833 4.320 0.000 0.000 0.247 166 K C -1.437 175.091 176.600 -0.119 0.000 0.956 166 K CA -0.613 55.625 56.287 -0.082 0.000 0.896 166 K CB 1.055 33.532 32.500 -0.039 0.000 1.131 166 K HN 0.658 nan 8.250 nan 0.000 0.440 167 I N 4.072 124.466 120.570 -0.294 0.000 2.529 167 I HA 0.146 4.316 4.170 0.000 0.000 0.284 167 I C 0.457 176.391 176.117 -0.305 0.000 1.082 167 I CA -0.108 60.842 61.300 -0.584 0.000 1.406 167 I CB 0.871 38.480 38.000 -0.652 0.000 1.405 167 I HN 0.523 nan 8.210 nan 0.000 0.548 168 R N 5.739 126.206 120.500 -0.056 0.000 2.215 168 R HA 0.304 4.644 4.340 0.000 0.000 0.337 168 R C -0.627 175.595 176.300 -0.130 0.000 1.010 168 R CA -0.565 55.521 56.100 -0.023 0.000 0.871 168 R CB 0.632 30.975 30.300 0.071 0.000 1.134 168 R HN 0.453 nan 8.270 nan 0.000 0.477 169 H N 2.306 121.390 119.070 0.024 0.000 2.594 169 H HA 0.180 4.736 4.556 0.000 0.000 0.304 169 H C -0.137 175.211 175.328 0.034 0.000 1.068 169 H CA -0.705 55.351 56.048 0.013 0.000 1.308 169 H CB 0.916 30.734 29.762 0.092 0.000 1.409 169 H HN 0.356 nan 8.280 nan 0.000 0.460 170 N N 3.368 122.151 118.700 0.138 0.000 2.497 170 N HA 0.051 4.791 4.740 0.000 0.000 0.268 170 N C 0.334 175.908 175.510 0.105 0.000 1.171 170 N CA -0.123 52.986 53.050 0.097 0.000 0.948 170 N CB 1.022 39.551 38.487 0.071 0.000 1.069 170 N HN 0.431 nan 8.380 nan 0.000 0.460 171 I N 1.328 121.948 120.570 0.084 0.000 2.577 171 I HA 0.082 4.252 4.170 0.000 0.000 0.305 171 I C 1.882 178.035 176.117 0.060 0.000 0.986 171 I CA -0.558 60.785 61.300 0.072 0.000 1.189 171 I CB 1.349 39.387 38.000 0.064 0.000 1.355 171 I HN 0.648 nan 8.210 nan 0.000 0.476 172 E N 2.358 122.591 120.200 0.056 0.000 2.265 172 E HA -0.242 4.108 4.350 0.000 0.000 0.196 172 E C 0.347 176.971 176.600 0.040 0.000 0.996 172 E CA 1.371 57.801 56.400 0.051 0.000 0.832 172 E CB -0.100 29.629 29.700 0.048 0.000 0.756 172 E HN 0.707 nan 8.360 nan 0.000 0.491 173 D N -0.372 120.050 120.400 0.037 0.000 2.339 173 D HA 0.101 4.741 4.640 0.000 0.000 0.217 173 D C 1.332 177.649 176.300 0.029 0.000 1.050 173 D CA 0.582 54.600 54.000 0.030 0.000 0.856 173 D CB 0.534 41.350 40.800 0.026 0.000 0.922 173 D HN 0.346 nan 8.370 nan 0.000 0.518 174 G N -0.171 108.650 108.800 0.034 0.000 2.179 174 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 174 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 174 G C 0.500 175.419 174.900 0.032 0.000 0.990 174 G CA 0.301 45.419 45.100 0.031 0.000 0.646 174 G HN 0.744 nan 8.290 nan 0.000 0.517 175 S N -1.094 114.628 115.700 0.036 0.000 2.646 175 S HA 0.823 5.293 4.470 0.000 0.000 0.273 175 S C 0.010 174.639 174.600 0.049 0.000 1.168 175 S CA -0.182 58.041 58.200 0.037 0.000 1.013 175 S CB 2.382 65.604 63.200 0.037 0.000 1.098 175 S HN 1.044 nan 8.310 nan 0.000 0.544 176 V N 1.414 121.360 119.914 0.053 0.000 2.709 176 V HA 0.505 4.625 4.120 0.000 0.000 0.308 176 V C -0.853 175.295 176.094 0.091 0.000 1.062 176 V CA -0.630 61.712 62.300 0.070 0.000 0.901 176 V CB 1.752 33.605 31.823 0.051 0.000 1.003 176 V HN 0.925 nan 8.190 nan 0.000 0.425 177 Q N 3.925 123.808 119.800 0.139 0.000 2.303 177 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 177 Q C -1.288 174.831 176.000 0.200 0.000 0.941 177 Q CA -0.037 55.876 55.803 0.183 0.000 0.931 177 Q CB 1.230 30.110 28.738 0.236 0.000 1.215 177 Q HN 0.688 nan 8.270 nan 0.000 0.437 178 L N 2.744 124.051 121.223 0.139 0.000 2.350 178 L HA 0.754 5.094 4.340 0.000 0.000 0.275 178 L C -0.267 176.634 176.870 0.051 0.000 1.099 178 L CA -0.900 53.980 54.840 0.068 0.000 0.808 178 L CB 1.378 43.457 42.059 0.033 0.000 1.149 178 L HN 0.788 nan 8.230 nan 0.000 0.442 179 A N 2.020 124.800 122.820 -0.068 0.000 2.409 179 A HA 0.359 4.679 4.320 0.000 0.000 0.300 179 A C -1.029 176.466 177.584 -0.150 0.000 1.273 179 A CA -0.552 51.311 52.037 -0.291 0.000 0.774 179 A CB 0.601 19.402 19.000 -0.331 0.000 1.144 179 A HN 0.619 nan 8.150 nan 0.000 0.472 180 D N 1.530 121.850 120.400 -0.134 0.000 2.316 180 D HA 0.379 5.019 4.640 0.000 0.000 0.245 180 D C -0.605 175.617 176.300 -0.130 0.000 1.171 180 D CA 0.403 54.362 54.000 -0.069 0.000 0.856 180 D CB 0.312 41.155 40.800 0.073 0.000 1.090 180 D HN 0.544 nan 8.370 nan 0.000 0.476 181 H N 2.816 121.525 119.070 -0.601 0.000 2.488 181 H HA 0.304 4.860 4.556 0.000 0.000 0.322 181 H C -0.756 174.128 175.328 -0.739 0.000 1.078 181 H CA -0.243 55.401 56.048 -0.673 0.000 1.260 181 H CB 0.483 29.440 29.762 -1.342 0.000 1.425 181 H HN 0.320 nan 8.280 nan 0.000 0.471 182 Y N 1.908 122.161 120.300 -0.079 0.000 2.334 182 Y HA 0.282 4.832 4.550 0.000 0.000 0.336 182 Y C 0.139 176.045 175.900 0.010 0.000 0.960 182 Y CA -0.576 57.524 58.100 0.001 0.000 1.164 182 Y CB 1.348 39.854 38.460 0.077 0.000 1.155 182 Y HN 0.542 nan 8.280 nan 0.000 0.478 183 Q N 3.471 123.343 119.800 0.120 0.000 2.372 183 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 183 Q C -1.690 174.378 176.000 0.113 0.000 1.078 183 Q CA -0.913 54.970 55.803 0.133 0.000 0.806 183 Q CB 2.441 31.290 28.738 0.184 0.000 1.332 183 Q HN 0.767 nan 8.270 nan 0.000 0.435 184 Q N 3.104 122.964 119.800 0.100 0.000 2.356 184 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 184 Q C -1.572 174.461 176.000 0.055 0.000 1.058 184 Q CA -0.582 55.252 55.803 0.052 0.000 0.802 184 Q CB 1.826 30.597 28.738 0.055 0.000 1.303 184 Q HN 0.731 nan 8.270 nan 0.000 0.444 185 N N 1.844 120.517 118.700 -0.044 0.000 2.258 185 N HA 0.476 5.216 4.740 0.000 0.000 0.299 185 N C -1.591 173.912 175.510 -0.012 0.000 1.047 185 N CA -0.417 52.626 53.050 -0.011 0.000 0.814 185 N CB 2.369 40.748 38.487 -0.180 0.000 1.413 185 N HN 0.492 nan 8.380 nan 0.000 0.478 186 T N 1.830 116.524 114.554 0.233 0.000 2.921 186 T HA 0.410 4.760 4.350 0.000 0.000 0.297 186 T C -2.727 172.205 174.700 0.385 0.000 1.013 186 T CA -1.188 61.068 62.100 0.260 0.000 0.990 186 T CB 2.414 71.379 68.868 0.163 0.000 1.023 186 T HN 0.236 nan 8.240 nan 0.000 0.447 187 P HA 0.302 nan 4.420 nan 0.000 0.269 187 P C 0.378 177.784 177.300 0.177 0.000 1.215 187 P CA -0.198 63.050 63.100 0.246 0.000 0.780 187 P CB 0.775 32.562 31.700 0.146 0.000 0.898 188 I N 0.177 120.831 120.570 0.141 0.000 2.731 188 I HA 0.078 4.248 4.170 0.000 0.000 0.260 188 I C 1.575 177.735 176.117 0.071 0.000 1.138 188 I CA 0.711 62.070 61.300 0.100 0.000 1.461 188 I CB -0.440 37.610 38.000 0.083 0.000 1.128 188 I HN 0.411 nan 8.210 nan 0.000 0.438 189 G N 0.625 109.461 108.800 0.060 0.000 2.557 189 G HA2 0.121 4.082 3.960 0.000 0.000 0.292 189 G HA3 0.121 4.082 3.960 0.000 0.000 0.292 189 G C 0.013 174.935 174.900 0.037 0.000 1.237 189 G CA -0.132 44.993 45.100 0.041 0.000 0.978 189 G HN 0.227 nan 8.290 nan 0.000 0.498 190 D N -0.799 119.617 120.400 0.026 0.000 2.355 190 D HA 0.099 4.739 4.640 0.000 0.000 0.206 190 D C 1.554 177.864 176.300 0.016 0.000 1.010 190 D CA 0.314 54.328 54.000 0.023 0.000 0.875 190 D CB -0.592 40.219 40.800 0.019 0.000 0.966 190 D HN 0.510 nan 8.370 nan 0.000 0.512 191 G N 1.814 110.619 108.800 0.008 0.000 2.667 191 G HA2 0.361 4.321 3.960 0.000 0.000 0.250 191 G HA3 0.361 4.321 3.960 0.000 0.000 0.250 191 G C -2.016 172.880 174.900 -0.006 0.000 1.212 191 G CA -0.817 44.282 45.100 -0.002 0.000 0.874 191 G HN 0.013 nan 8.290 nan 0.000 0.561 192 P HA 0.256 nan 4.420 nan 0.000 0.268 192 P C -0.185 177.094 177.300 -0.035 0.000 1.204 192 P CA -0.021 63.070 63.100 -0.016 0.000 0.768 192 P CB 1.180 32.869 31.700 -0.019 0.000 0.842 193 V N 0.983 120.879 119.914 -0.030 0.000 3.001 193 V HA 0.534 4.654 4.120 0.000 0.000 0.314 193 V C -0.336 175.739 176.094 -0.032 0.000 1.099 193 V CA -1.320 60.937 62.300 -0.071 0.000 0.989 193 V CB 1.827 33.585 31.823 -0.108 0.000 1.040 193 V HN 0.276 nan 8.190 nan 0.000 0.434 194 L N 3.120 124.305 121.223 -0.062 0.000 2.290 194 L HA 0.483 4.823 4.340 0.000 0.000 0.284 194 L C -0.427 176.489 176.870 0.075 0.000 1.078 194 L CA -0.267 54.549 54.840 -0.039 0.000 0.815 194 L CB 0.968 42.956 42.059 -0.119 0.000 1.162 194 L HN 0.497 nan 8.230 nan 0.000 0.435 195 L N 5.956 127.214 121.223 0.057 0.000 2.272 195 L HA 0.474 4.814 4.340 0.000 0.000 0.289 195 L C -1.920 174.992 176.870 0.070 0.000 1.032 195 L CA -1.768 53.118 54.840 0.076 0.000 0.810 195 L CB 1.405 43.495 42.059 0.053 0.000 1.205 195 L HN 0.416 nan 8.230 nan 0.000 0.422 196 P HA 0.230 nan 4.420 nan 0.000 0.279 196 P C -1.056 176.438 177.300 0.323 0.000 1.252 196 P CA -0.636 62.633 63.100 0.281 0.000 0.811 196 P CB 1.178 33.104 31.700 0.377 0.000 1.035 197 D N 0.606 121.301 120.400 0.493 0.000 2.360 197 D HA 0.089 4.730 4.640 0.000 0.000 0.242 197 D C 0.335 176.809 176.300 0.290 0.000 1.184 197 D CA 0.212 54.393 54.000 0.301 0.000 0.930 197 D CB 0.009 40.991 40.800 0.303 0.000 1.161 197 D HN 0.249 nan 8.370 nan 0.000 0.447 198 N N 1.675 120.507 118.700 0.220 0.000 2.412 198 N HA 0.051 4.791 4.740 0.000 0.000 0.258 198 N C 0.155 175.834 175.510 0.281 0.000 1.236 198 N CA 0.514 53.689 53.050 0.210 0.000 0.882 198 N CB 0.187 38.768 38.487 0.157 0.000 1.066 198 N HN 0.480 nan 8.380 nan 0.000 0.465 199 H N -0.769 118.369 119.070 0.114 0.000 2.883 199 H HA 0.372 4.928 4.556 0.000 0.000 0.277 199 H C -1.291 174.115 175.328 0.128 0.000 1.451 199 H CA -0.851 55.236 56.048 0.064 0.000 1.157 199 H CB 0.624 30.331 29.762 -0.092 0.000 1.851 199 H HN 0.519 nan 8.280 nan 0.000 0.566 200 Y N -0.384 119.859 120.300 -0.095 0.000 2.609 200 Y HA 0.720 5.270 4.550 0.000 0.000 0.342 200 Y C -1.558 174.220 175.900 -0.203 0.000 1.058 200 Y CA -1.480 56.430 58.100 -0.315 0.000 1.055 200 Y CB 1.647 39.739 38.460 -0.614 0.000 1.292 200 Y HN 0.486 nan 8.280 nan 0.000 0.476 201 L N 2.542 123.697 121.223 -0.113 0.000 2.313 201 L HA 0.494 4.834 4.340 0.000 0.000 0.283 201 L C -0.117 176.727 176.870 -0.043 0.000 1.013 201 L CA -0.968 53.792 54.840 -0.134 0.000 0.816 201 L CB 1.972 43.958 42.059 -0.122 0.000 1.236 201 L HN 0.806 nan 8.230 nan 0.000 0.419 202 S N 2.085 117.772 115.700 -0.022 0.000 2.430 202 S HA 0.468 4.938 4.470 0.000 0.000 0.289 202 S C -0.057 174.547 174.600 0.005 0.000 1.143 202 S CA -0.496 57.725 58.200 0.035 0.000 1.067 202 S CB 0.390 63.630 63.200 0.066 0.000 0.964 202 S HN 0.679 nan 8.310 nan 0.000 0.485 203 T N 3.050 117.609 114.554 0.009 0.000 2.829 203 T HA 0.604 4.955 4.350 0.000 0.000 0.280 203 T C -0.859 173.893 174.700 0.087 0.000 0.999 203 T CA -0.820 61.302 62.100 0.037 0.000 0.983 203 T CB 1.369 70.232 68.868 -0.007 0.000 0.968 203 T HN 0.644 nan 8.240 nan 0.000 0.446 204 Q N 1.544 121.419 119.800 0.126 0.000 2.347 204 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 204 Q C -1.272 174.815 176.000 0.144 0.000 1.064 204 Q CA -0.987 54.905 55.803 0.148 0.000 0.800 204 Q CB 2.716 31.547 28.738 0.155 0.000 1.304 204 Q HN 0.815 nan 8.270 nan 0.000 0.438 205 S N 0.857 116.636 115.700 0.132 0.000 2.571 205 S HA 0.736 5.206 4.470 0.000 0.000 0.284 205 S C -1.266 173.366 174.600 0.053 0.000 1.128 205 S CA -0.768 57.452 58.200 0.034 0.000 0.970 205 S CB 1.780 64.889 63.200 -0.152 0.000 1.039 205 S HN 0.645 nan 8.310 nan 0.000 0.485 206 A N 3.695 126.524 122.820 0.014 0.000 2.304 206 A HA 0.769 5.089 4.320 0.000 0.000 0.314 206 A C -0.603 176.959 177.584 -0.037 0.000 1.187 206 A CA -0.664 51.382 52.037 0.014 0.000 0.810 206 A CB 0.314 19.334 19.000 0.034 0.000 1.183 206 A HN 0.803 nan 8.150 nan 0.000 0.487 207 L N 2.461 123.635 121.223 -0.082 0.000 2.322 207 L HA 0.784 5.124 4.340 0.000 0.000 0.279 207 L C 0.511 177.362 176.870 -0.031 0.000 1.036 207 L CA -0.414 54.322 54.840 -0.174 0.000 0.807 207 L CB 1.685 43.406 42.059 -0.562 0.000 1.226 207 L HN 0.897 nan 8.230 nan 0.000 0.433 208 S N 1.164 116.929 115.700 0.108 0.000 2.672 208 S HA 0.663 5.133 4.470 0.000 0.000 0.271 208 S C -1.414 173.289 174.600 0.173 0.000 1.171 208 S CA -1.140 57.173 58.200 0.188 0.000 0.817 208 S CB 2.519 65.770 63.200 0.085 0.000 1.150 208 S HN 0.412 nan 8.310 nan 0.000 0.478 209 K N 0.876 121.337 120.400 0.102 0.000 2.328 209 K HA 0.513 4.834 4.320 0.000 0.000 0.246 209 K C -1.629 175.082 176.600 0.185 0.000 0.955 209 K CA -0.548 55.795 56.287 0.094 0.000 0.817 209 K CB 1.700 34.181 32.500 -0.031 0.000 1.208 209 K HN 0.804 nan 8.250 nan 0.000 0.432 210 D N 3.256 123.868 120.400 0.354 0.000 2.347 210 D HA 0.148 4.788 4.640 0.000 0.000 0.235 210 D C -1.449 174.862 176.300 0.019 0.000 1.149 210 D CA -2.084 51.950 54.000 0.057 0.000 0.850 210 D CB 1.219 41.928 40.800 -0.152 0.000 1.061 210 D HN 0.095 nan 8.370 nan 0.000 0.487 211 P HA -0.068 nan 4.420 nan 0.000 0.223 211 P C 0.083 177.366 177.300 -0.027 0.000 1.151 211 P CA 0.703 63.804 63.100 0.001 0.000 0.787 211 P CB 0.281 31.981 31.700 -0.001 0.000 0.788 212 N N -0.424 118.241 118.700 -0.058 0.000 2.314 212 N HA 0.024 4.764 4.740 0.000 0.000 0.200 212 N C 0.110 175.553 175.510 -0.111 0.000 1.135 212 N CA 0.034 53.041 53.050 -0.071 0.000 0.835 212 N CB -0.036 38.410 38.487 -0.069 0.000 0.989 212 N HN 0.095 nan 8.380 nan 0.000 0.478 213 E N 0.839 120.937 120.200 -0.171 0.000 2.114 213 E HA 0.201 4.551 4.350 0.000 0.000 0.266 213 E C 0.087 176.606 176.600 -0.134 0.000 0.896 213 E CA -0.329 55.908 56.400 -0.272 0.000 0.750 213 E CB 0.651 29.916 29.700 -0.725 0.000 1.121 213 E HN -0.027 nan 8.360 nan 0.000 0.413 214 K N 2.859 123.221 120.400 -0.062 0.000 2.305 214 K HA 0.121 4.441 4.320 0.000 0.000 0.199 214 K C 0.244 176.874 176.600 0.050 0.000 1.047 214 K CA 0.285 56.575 56.287 0.004 0.000 0.976 214 K CB 0.244 32.743 32.500 -0.002 0.000 0.765 214 K HN 0.287 nan 8.250 nan 0.000 0.474 215 R N 1.383 121.912 120.500 0.047 0.000 2.649 215 R HA 0.053 4.393 4.340 0.000 0.000 0.270 215 R C -0.081 176.369 176.300 0.250 0.000 1.105 215 R CA -0.489 55.680 56.100 0.115 0.000 1.193 215 R CB 0.193 30.551 30.300 0.097 0.000 1.120 215 R HN -0.096 nan 8.270 nan 0.000 0.561 216 D N 1.524 122.077 120.400 0.255 0.000 2.401 216 D HA 0.027 4.667 4.640 0.000 0.000 0.254 216 D C -0.541 176.066 176.300 0.512 0.000 1.192 216 D CA 0.566 54.780 54.000 0.356 0.000 0.885 216 D CB 0.279 41.275 40.800 0.327 0.000 1.147 216 D HN 0.565 nan 8.370 nan 0.000 0.478 217 H N 1.499 120.639 119.070 0.117 0.000 2.981 217 H HA 0.499 5.055 4.556 0.000 0.000 0.327 217 H C -1.672 173.041 175.328 -1.025 0.000 1.342 217 H CA -1.116 54.717 56.048 -0.358 0.000 1.123 217 H CB 0.881 30.539 29.762 -0.173 0.000 1.851 217 H HN 0.409 nan 8.280 nan 0.000 0.531 218 M N 2.326 121.322 119.600 -1.007 0.000 2.324 218 M HA 0.452 4.932 4.480 0.000 0.000 0.288 218 M C -2.007 174.227 176.300 -0.110 0.000 1.097 218 M CA -0.781 54.135 55.300 -0.640 0.000 0.928 218 M CB 2.065 34.231 32.600 -0.723 0.000 1.648 218 M HN 0.392 nan 8.290 nan 0.000 0.460 219 V N 5.128 125.035 119.914 -0.012 0.000 2.427 219 V HA 0.617 4.737 4.120 0.000 0.000 0.286 219 V C -0.895 175.210 176.094 0.018 0.000 1.034 219 V CA -0.709 61.594 62.300 0.005 0.000 0.893 219 V CB 1.519 33.353 31.823 0.018 0.000 0.982 219 V HN 0.774 nan 8.190 nan 0.000 0.452 220 L N 5.785 127.016 121.223 0.014 0.000 2.410 220 L HA 0.651 4.991 4.340 0.000 0.000 0.270 220 L C -1.340 175.504 176.870 -0.043 0.000 0.983 220 L CA -0.184 54.672 54.840 0.026 0.000 0.822 220 L CB 1.741 43.909 42.059 0.181 0.000 1.285 220 L HN 0.481 nan 8.230 nan 0.000 0.409 221 L N 3.818 125.001 121.223 -0.067 0.000 2.381 221 L HA 0.638 4.978 4.340 0.000 0.000 0.274 221 L C -0.780 176.006 176.870 -0.140 0.000 0.988 221 L CA -0.332 54.429 54.840 -0.133 0.000 0.824 221 L CB 2.047 44.033 42.059 -0.122 0.000 1.263 221 L HN 0.679 nan 8.230 nan 0.000 0.410 222 E N 2.966 123.039 120.200 -0.211 0.000 2.312 222 E HA 0.626 4.976 4.350 0.000 0.000 0.267 222 E C -1.547 174.877 176.600 -0.294 0.000 0.894 222 E CA -0.546 55.766 56.400 -0.147 0.000 0.773 222 E CB 3.209 32.872 29.700 -0.063 0.000 1.241 222 E HN 0.341 nan 8.360 nan 0.000 0.432 223 F N 0.257 120.215 119.950 0.014 0.000 2.507 223 F HA 0.651 5.178 4.527 0.000 0.000 0.325 223 F C -0.407 175.398 175.800 0.008 0.000 1.116 223 F CA -0.840 57.173 58.000 0.023 0.000 0.930 223 F CB 2.140 41.154 39.000 0.023 0.000 1.146 223 F HN 0.245 nan 8.300 nan 0.000 0.447 224 V N 2.311 122.338 119.914 0.188 0.000 2.577 224 V HA 0.637 4.757 4.120 0.000 0.000 0.303 224 V C -0.666 175.452 176.094 0.040 0.000 1.042 224 V CA -0.647 61.699 62.300 0.076 0.000 0.872 224 V CB 2.124 33.958 31.823 0.019 0.000 0.998 224 V HN 0.777 nan 8.190 nan 0.000 0.423 225 T N 3.400 117.935 114.554 -0.032 0.000 2.881 225 T HA 0.705 5.055 4.350 0.000 0.000 0.290 225 T C 0.024 174.576 174.700 -0.248 0.000 1.000 225 T CA -0.313 61.721 62.100 -0.112 0.000 0.978 225 T CB 1.804 70.631 68.868 -0.068 0.000 0.997 225 T HN 0.981 nan 8.240 nan 0.000 0.443 226 A N 2.331 124.885 122.820 -0.444 0.000 2.388 226 A HA 0.846 5.166 4.320 0.000 0.000 0.257 226 A C 0.275 177.563 177.584 -0.494 0.000 1.095 226 A CA -0.335 51.339 52.037 -0.605 0.000 0.791 226 A CB 0.062 18.269 19.000 -1.322 0.000 1.029 226 A HN 1.228 nan 8.150 nan 0.000 0.489 227 A N 0.127 122.592 122.820 -0.591 0.000 2.609 227 A HA 0.801 5.121 4.320 0.000 0.000 0.291 227 A C 0.486 177.691 177.584 -0.632 0.000 1.096 227 A CA 0.039 51.715 52.037 -0.602 0.000 0.684 227 A CB 0.680 19.263 19.000 -0.695 0.000 1.282 227 A HN 2.621 nan 8.150 nan 0.000 0.412 228 G N -0.958 107.664 108.800 -0.297 0.000 2.192 228 G HA2 -0.066 3.894 3.960 0.000 0.000 0.193 228 G HA3 -0.066 3.894 3.960 0.000 0.000 0.193 228 G C -0.180 174.732 174.900 0.019 0.000 0.999 228 G CA 0.124 45.189 45.100 -0.059 0.000 0.659 228 G HN 0.958 nan 8.290 nan 0.000 0.503 229 I N 1.800 122.333 120.570 -0.061 0.000 2.436 229 I HA 0.482 4.652 4.170 0.000 0.000 0.289 229 I C 1.091 177.221 176.117 0.021 0.000 1.010 229 I CA -0.032 61.209 61.300 -0.098 0.000 1.098 229 I CB 2.198 39.942 38.000 -0.426 0.000 1.266 229 I HN 0.172 nan 8.210 nan 0.000 0.434 230 T N 0.199 114.790 114.554 0.063 0.000 3.091 230 T HA 0.192 4.542 4.350 0.000 0.000 0.277 230 T C 0.444 175.189 174.700 0.076 0.000 0.996 230 T CA -0.270 61.876 62.100 0.077 0.000 0.897 230 T CB -0.310 68.584 68.868 0.043 0.000 1.109 230 T HN 0.614 nan 8.240 nan 0.000 0.534 231 H N 0.000 119.112 119.070 0.069 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.087 56.048 0.066 0.000 1.023 231 H CB 0.000 29.794 29.762 0.053 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496