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 1n3n_1_E DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.689 174.900 -0.351 0.000 0.946 1 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 2 P HA 0.467 nan 4.420 nan 0.000 0.278 2 P C -1.114 175.730 177.300 -0.760 0.000 1.266 2 P CA -0.060 62.790 63.100 -0.417 0.000 0.807 2 P CB 1.376 32.968 31.700 -0.181 0.000 1.094 3 H N -1.383 117.628 119.070 -0.097 0.000 2.960 3 H HA 0.608 5.164 4.556 -0.000 0.000 0.338 3 H C -0.217 175.062 175.328 -0.081 0.000 1.261 3 H CA -0.485 55.483 56.048 -0.134 0.000 1.136 3 H CB 1.972 31.565 29.762 -0.282 0.000 1.875 3 H HN 0.603 nan 8.280 nan 0.000 0.550 4 S N 0.343 116.094 115.700 0.085 0.000 2.611 4 S HA 0.592 5.062 4.470 -0.000 0.000 0.268 4 S C -1.047 173.606 174.600 0.089 0.000 1.156 4 S CA -0.989 57.255 58.200 0.073 0.000 0.817 4 S CB 2.658 65.894 63.200 0.059 0.000 1.122 4 S HN 0.624 nan 8.310 nan 0.000 0.466 5 M N 1.427 121.113 119.600 0.143 0.000 2.322 5 M HA 0.656 5.136 4.480 -0.000 0.000 0.286 5 M C -2.005 174.477 176.300 0.304 0.000 1.111 5 M CA -0.314 55.115 55.300 0.215 0.000 0.941 5 M CB 1.720 34.480 32.600 0.265 0.000 1.671 5 M HN 0.846 nan 8.290 nan 0.000 0.470 6 R N 2.888 123.609 120.500 0.368 0.000 2.808 6 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 6 R C -2.111 174.477 176.300 0.479 0.000 0.995 6 R CA -0.626 55.763 56.100 0.482 0.000 0.917 6 R CB 1.842 32.504 30.300 0.604 0.000 1.217 6 R HN 0.768 nan 8.270 nan 0.000 0.471 7 Y N 0.818 121.424 120.300 0.511 0.000 2.363 7 Y HA 0.397 4.947 4.550 -0.000 0.000 0.325 7 Y C -0.624 175.542 175.900 0.443 0.000 0.984 7 Y CA -0.552 57.819 58.100 0.451 0.000 1.248 7 Y CB 1.127 39.770 38.460 0.305 0.000 1.116 7 Y HN 0.337 nan 8.280 nan 0.000 0.470 8 F N 2.797 122.919 119.950 0.286 0.000 2.404 8 F HA 0.366 4.893 4.527 -0.000 0.000 0.358 8 F C 0.245 176.120 175.800 0.125 0.000 1.120 8 F CA -1.069 57.060 58.000 0.216 0.000 1.144 8 F CB 0.821 39.981 39.000 0.266 0.000 1.133 8 F HN 0.356 nan 8.300 nan 0.000 0.495 9 E N 2.023 122.328 120.200 0.175 0.000 2.176 9 E HA 0.510 4.859 4.350 -0.000 0.000 0.267 9 E C -0.805 175.758 176.600 -0.063 0.000 0.893 9 E CA -0.720 55.671 56.400 -0.016 0.000 0.761 9 E CB 1.973 31.697 29.700 0.040 0.000 1.133 9 E HN 0.418 nan 8.360 nan 0.000 0.409 10 T N 1.160 115.563 114.554 -0.251 0.000 2.887 10 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 10 T C -0.970 173.599 174.700 -0.218 0.000 1.021 10 T CA -0.790 61.249 62.100 -0.102 0.000 1.000 10 T CB 1.652 70.503 68.868 -0.029 0.000 1.034 10 T HN 0.482 nan 8.240 nan 0.000 0.467 11 A N 1.722 124.578 122.820 0.061 0.000 2.375 11 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 11 A C -1.077 176.625 177.584 0.196 0.000 1.066 11 A CA -0.740 51.389 52.037 0.152 0.000 0.722 11 A CB 1.414 20.653 19.000 0.398 0.000 1.206 11 A HN 0.762 nan 8.150 nan 0.000 0.435 12 V N 3.512 123.508 119.914 0.136 0.000 2.531 12 V HA 0.751 4.871 4.120 -0.000 0.000 0.301 12 V C -0.121 176.046 176.094 0.121 0.000 1.034 12 V CA 0.063 62.440 62.300 0.129 0.000 0.865 12 V CB 1.926 33.794 31.823 0.075 0.000 0.995 12 V HN 1.370 nan 8.190 nan 0.000 0.424 13 S N 8.164 123.953 115.700 0.148 0.000 2.480 13 S HA 0.729 5.199 4.470 -0.000 0.000 0.286 13 S C -0.395 174.260 174.600 0.091 0.000 1.180 13 S CA -0.916 57.365 58.200 0.134 0.000 1.075 13 S CB 1.455 64.766 63.200 0.186 0.000 0.996 13 S HN 0.771 nan 8.310 nan 0.000 0.487 14 R N 2.239 122.775 120.500 0.060 0.000 2.668 14 R HA 0.620 4.960 4.340 -0.000 0.000 0.279 14 R C -2.704 173.615 176.300 0.031 0.000 0.976 14 R CA -2.464 53.651 56.100 0.026 0.000 0.978 14 R CB 0.641 30.951 30.300 0.016 0.000 1.133 14 R HN 0.546 nan 8.270 nan 0.000 0.484 15 P HA 0.093 nan 4.420 nan 0.000 0.277 15 P C -0.067 177.243 177.300 0.016 0.000 1.240 15 P CA -0.023 63.087 63.100 0.017 0.000 0.798 15 P CB 0.585 32.283 31.700 -0.003 0.000 0.979 16 G N 1.305 110.117 108.800 0.020 0.000 2.363 16 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.286 16 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.286 16 G C -0.594 174.315 174.900 0.016 0.000 0.975 16 G CA 0.428 45.537 45.100 0.015 0.000 1.309 16 G HN 0.829 nan 8.290 nan 0.000 0.491 17 L N -1.346 119.891 121.223 0.022 0.000 4.338 17 L HA 0.620 4.960 4.340 -0.000 0.000 0.261 17 L C -0.902 175.987 176.870 0.031 0.000 1.038 17 L CA -1.000 53.854 54.840 0.023 0.000 1.142 17 L CB 0.713 42.785 42.059 0.021 0.000 1.928 17 L HN 0.260 nan 8.230 nan 0.000 0.545 18 E N 3.130 123.347 120.200 0.028 0.000 2.250 18 E HA 0.786 5.136 4.350 -0.000 0.000 0.265 18 E C -0.883 175.740 176.600 0.038 0.000 1.033 18 E CA 0.229 56.648 56.400 0.032 0.000 0.888 18 E CB 0.843 30.557 29.700 0.023 0.000 1.151 18 E HN 0.517 nan 8.360 nan 0.000 0.412 19 E N 0.823 121.050 120.200 0.045 0.000 5.642 19 E HA -0.111 4.239 4.350 -0.000 0.000 0.186 19 E C -2.312 174.331 176.600 0.072 0.000 1.588 19 E CA 0.078 56.512 56.400 0.056 0.000 1.263 19 E CB -1.334 28.394 29.700 0.047 0.000 1.005 19 E HN 0.426 nan 8.360 nan 0.000 0.322 20 P HA 0.053 nan 4.420 nan 0.000 0.270 20 P C 0.147 177.519 177.300 0.120 0.000 1.223 20 P CA -0.184 62.984 63.100 0.113 0.000 0.785 20 P CB 0.688 32.478 31.700 0.149 0.000 0.923 21 R N 1.677 122.238 120.500 0.101 0.000 2.340 21 R HA 0.230 4.570 4.340 -0.000 0.000 0.300 21 R C -1.054 175.319 176.300 0.122 0.000 1.069 21 R CA -0.471 55.684 56.100 0.091 0.000 0.984 21 R CB 0.124 30.448 30.300 0.040 0.000 1.003 21 R HN 0.542 nan 8.270 nan 0.000 0.459 22 Y N 5.625 125.946 120.300 0.035 0.000 2.364 22 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 22 Y C -1.149 174.768 175.900 0.027 0.000 0.975 22 Y CA -0.785 57.314 58.100 -0.003 0.000 1.089 22 Y CB 1.019 39.485 38.460 0.009 0.000 1.192 22 Y HN 0.463 nan 8.280 nan 0.000 0.454 23 I N 4.517 124.582 120.570 -0.841 0.000 2.730 23 I HA 0.417 4.587 4.170 -0.000 0.000 0.298 23 I C -0.959 174.735 176.117 -0.705 0.000 1.089 23 I CA -0.962 60.014 61.300 -0.540 0.000 1.041 23 I CB 2.330 40.178 38.000 -0.252 0.000 1.235 23 I HN 0.567 nan 8.210 nan 0.000 0.423 24 S N 4.202 119.694 115.700 -0.348 0.000 2.672 24 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 24 S C -1.176 173.412 174.600 -0.021 0.000 1.145 24 S CA -0.436 57.672 58.200 -0.154 0.000 1.013 24 S CB 1.275 64.460 63.200 -0.024 0.000 1.017 24 S HN 0.303 nan 8.310 nan 0.000 0.487 25 V N 3.868 123.790 119.914 0.013 0.000 2.540 25 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 25 V C 0.767 176.690 176.094 -0.285 0.000 1.035 25 V CA -0.573 61.617 62.300 -0.184 0.000 0.873 25 V CB 1.603 33.267 31.823 -0.264 0.000 0.992 25 V HN 0.917 nan 8.190 nan 0.000 0.428 26 G N 2.895 111.346 108.800 -0.583 0.000 2.416 26 G HA2 0.723 4.683 3.960 -0.000 0.000 0.329 26 G HA3 0.723 4.683 3.960 -0.000 0.000 0.329 26 G C -1.760 172.858 174.900 -0.469 0.000 1.173 26 G CA -0.389 44.236 45.100 -0.791 0.000 0.929 26 G HN 0.487 nan 8.290 nan 0.000 0.475 27 Y N -0.261 120.155 120.300 0.193 0.000 2.512 27 Y HA 0.547 5.097 4.550 -0.000 0.000 0.348 27 Y C -0.040 175.936 175.900 0.127 0.000 0.990 27 Y CA -1.197 57.079 58.100 0.292 0.000 1.033 27 Y CB 2.708 41.203 38.460 0.059 0.000 1.259 27 Y HN 0.553 nan 8.280 nan 0.000 0.461 28 V N -0.831 119.129 119.914 0.076 0.000 2.443 28 V HA 0.585 4.705 4.120 -0.000 0.000 0.293 28 V C -0.830 175.299 176.094 0.057 0.000 1.021 28 V CA -1.061 61.181 62.300 -0.096 0.000 0.848 28 V CB 1.358 32.944 31.823 -0.396 0.000 0.998 28 V HN 0.864 nan 8.190 nan 0.000 0.424 29 D N 3.386 123.832 120.400 0.076 0.000 2.746 29 D HA -0.227 4.413 4.640 -0.000 0.000 0.236 29 D C 0.582 176.957 176.300 0.124 0.000 1.129 29 D CA 1.504 55.559 54.000 0.092 0.000 0.691 29 D CB -1.454 39.416 40.800 0.117 0.000 1.077 29 D HN 1.203 nan 8.370 nan 0.000 0.432 30 N N -1.142 117.618 118.700 0.099 0.000 2.721 30 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 30 N C -0.451 175.179 175.510 0.199 0.000 1.072 30 N CA 1.099 54.169 53.050 0.033 0.000 0.710 30 N CB -0.132 38.324 38.487 -0.052 0.000 0.993 30 N HN 0.245 nan 8.380 nan 0.000 0.547 31 K N 1.421 122.027 120.400 0.343 0.000 2.502 31 K HA 0.226 4.546 4.320 -0.000 0.000 0.254 31 K C -0.523 176.352 176.600 0.459 0.000 0.947 31 K CA -0.458 56.053 56.287 0.373 0.000 0.834 31 K CB 1.277 33.974 32.500 0.329 0.000 1.112 31 K HN 0.255 nan 8.250 nan 0.000 0.427 32 E N 2.909 123.357 120.200 0.414 0.000 2.452 32 E HA -0.094 4.256 4.350 -0.000 0.000 0.261 32 E C 0.034 176.727 176.600 0.155 0.000 0.987 32 E CA 0.408 56.847 56.400 0.066 0.000 0.926 32 E CB 0.257 29.905 29.700 -0.087 0.000 0.934 32 E HN 0.482 nan 8.360 nan 0.000 0.452 33 F N 3.215 123.039 119.950 -0.209 0.000 2.925 33 F HA 0.265 4.792 4.527 -0.000 0.000 0.355 33 F C -0.897 174.779 175.800 -0.207 0.000 1.073 33 F CA -0.346 57.505 58.000 -0.249 0.000 1.127 33 F CB 0.155 38.979 39.000 -0.293 0.000 1.123 33 F HN 0.140 nan 8.300 nan 0.000 0.551 34 V N -0.650 118.805 119.914 -0.766 0.000 3.000 34 V HA 0.711 4.831 4.120 -0.000 0.000 0.300 34 V C -1.068 174.929 176.094 -0.162 0.000 1.251 34 V CA -1.110 60.940 62.300 -0.417 0.000 0.972 34 V CB 1.847 33.349 31.823 -0.535 0.000 1.065 34 V HN 0.455 nan 8.190 nan 0.000 0.431 35 R N 2.746 123.267 120.500 0.036 0.000 2.698 35 R HA 0.786 5.126 4.340 -0.000 0.000 0.275 35 R C -2.471 173.772 176.300 -0.095 0.000 1.001 35 R CA -0.629 55.441 56.100 -0.048 0.000 0.896 35 R CB 2.470 32.689 30.300 -0.134 0.000 1.218 35 R HN 0.908 nan 8.270 nan 0.000 0.462 36 F N 2.901 122.602 119.950 -0.414 0.000 2.557 36 F HA 0.421 4.948 4.527 -0.000 0.000 0.316 36 F C -1.522 174.105 175.800 -0.288 0.000 1.141 36 F CA -0.690 57.027 58.000 -0.470 0.000 0.922 36 F CB 1.909 40.343 39.000 -0.944 0.000 1.194 36 F HN 0.394 nan 8.300 nan 0.000 0.443 37 D N 3.285 123.234 120.400 -0.751 0.000 2.542 37 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 37 D C 0.645 176.639 176.300 -0.510 0.000 1.222 37 D CA 0.110 53.846 54.000 -0.439 0.000 0.895 37 D CB 2.066 42.692 40.800 -0.291 0.000 1.207 37 D HN 0.625 nan 8.370 nan 0.000 0.558 38 S N 2.215 117.821 115.700 -0.158 0.000 2.493 38 S HA -0.179 4.291 4.470 -0.000 0.000 0.243 38 S C 1.012 175.563 174.600 -0.082 0.000 0.991 38 S CA 0.849 59.030 58.200 -0.031 0.000 0.957 38 S CB 0.127 63.462 63.200 0.224 0.000 0.756 38 S HN 0.322 nan 8.310 nan 0.000 0.521 39 D N 1.600 121.933 120.400 -0.112 0.000 2.349 39 D HA 0.453 5.093 4.640 -0.000 0.000 0.215 39 D C 0.945 177.177 176.300 -0.113 0.000 1.016 39 D CA 0.506 54.455 54.000 -0.086 0.000 0.870 39 D CB 0.151 40.909 40.800 -0.070 0.000 0.917 39 D HN 0.629 nan 8.370 nan 0.000 0.524 40 A N 0.381 123.095 122.820 -0.178 0.000 2.366 40 A HA 0.155 4.475 4.320 -0.000 0.000 0.250 40 A C 1.268 178.778 177.584 -0.124 0.000 1.099 40 A CA -0.158 51.776 52.037 -0.170 0.000 0.794 40 A CB 0.390 19.244 19.000 -0.245 0.000 1.056 40 A HN -0.006 nan 8.150 nan 0.000 0.499 41 E N 0.260 120.398 120.200 -0.104 0.000 2.028 41 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 41 E C 0.792 177.348 176.600 -0.072 0.000 0.988 41 E CA 1.660 58.016 56.400 -0.074 0.000 0.799 41 E CB -0.044 29.617 29.700 -0.065 0.000 0.755 41 E HN 0.666 nan 8.360 nan 0.000 0.447 42 N N 0.806 119.451 118.700 -0.091 0.000 2.776 42 N HA 0.203 4.943 4.740 -0.000 0.000 0.245 42 N C -2.753 172.681 175.510 -0.128 0.000 1.121 42 N CA -1.878 51.125 53.050 -0.078 0.000 0.852 42 N CB 0.775 39.227 38.487 -0.058 0.000 1.142 42 N HN -0.172 nan 8.380 nan 0.000 0.514 43 P HA -0.024 nan 4.420 nan 0.000 0.261 43 P C -1.189 176.016 177.300 -0.159 0.000 1.183 43 P CA 0.534 63.425 63.100 -0.348 0.000 0.761 43 P CB 0.319 31.894 31.700 -0.207 0.000 0.785 44 R N 1.882 122.219 120.500 -0.271 0.000 3.737 44 R HA 0.209 4.549 4.340 -0.000 0.000 0.240 44 R C -1.472 174.964 176.300 0.228 0.000 1.044 44 R CA -0.891 55.325 56.100 0.194 0.000 1.164 44 R CB -0.387 29.985 30.300 0.121 0.000 1.244 44 R HN 0.125 nan 8.270 nan 0.000 0.537 45 Y N 2.399 122.991 120.300 0.486 0.000 2.865 45 Y HA -0.062 4.488 4.550 -0.000 0.000 0.338 45 Y C 0.580 176.557 175.900 0.128 0.000 1.269 45 Y CA 1.032 59.351 58.100 0.365 0.000 1.585 45 Y CB 0.538 39.257 38.460 0.430 0.000 1.224 45 Y HN 0.396 nan 8.280 nan 0.000 0.554 46 E N 6.701 126.945 120.200 0.073 0.000 2.214 46 E HA 0.284 4.634 4.350 -0.000 0.000 0.274 46 E C -2.436 174.008 176.600 -0.259 0.000 0.977 46 E CA -2.185 54.057 56.400 -0.262 0.000 0.827 46 E CB 1.163 30.731 29.700 -0.219 0.000 1.130 46 E HN 0.310 nan 8.360 nan 0.000 0.394 47 P HA 0.199 nan 4.420 nan 0.000 0.274 47 P C -0.369 176.831 177.300 -0.167 0.000 1.231 47 P CA -0.217 62.777 63.100 -0.177 0.000 0.790 47 P CB 0.922 32.493 31.700 -0.214 0.000 0.951 48 R N 0.947 121.353 120.500 -0.156 0.000 2.711 48 R HA 0.614 4.954 4.340 -0.000 0.000 0.350 48 R C -0.794 175.414 176.300 -0.153 0.000 1.146 48 R CA -0.217 55.793 56.100 -0.149 0.000 1.190 48 R CB 0.775 30.990 30.300 -0.142 0.000 1.312 48 R HN 0.642 nan 8.270 nan 0.000 0.635 49 A N 0.608 123.299 122.820 -0.214 0.000 2.572 49 A HA 0.301 4.621 4.320 -0.000 0.000 0.303 49 A C -2.389 175.053 177.584 -0.236 0.000 1.059 49 A CA -1.018 50.878 52.037 -0.234 0.000 0.788 49 A CB 1.138 19.867 19.000 -0.451 0.000 1.282 49 A HN 0.025 nan 8.150 nan 0.000 0.397 50 P HA -0.240 nan 4.420 nan 0.000 0.217 50 P C 1.749 179.106 177.300 0.094 0.000 1.162 50 P CA 2.504 65.630 63.100 0.043 0.000 0.901 50 P CB -0.423 31.345 31.700 0.114 0.000 0.793 51 W N 0.328 121.681 121.300 0.089 0.000 2.315 51 W HA -0.170 4.490 4.660 -0.000 0.000 0.323 51 W C 1.960 178.560 176.519 0.136 0.000 1.233 51 W CA 1.007 58.412 57.345 0.100 0.000 1.267 51 W CB -2.127 27.386 29.460 0.089 0.000 1.160 51 W HN -0.122 nan 8.180 nan 0.000 0.474 52 M N 2.254 121.609 119.600 -0.408 0.000 2.610 52 M HA -0.190 4.290 4.480 -0.000 0.000 0.257 52 M C 1.638 178.003 176.300 0.108 0.000 1.070 52 M CA 1.622 56.758 55.300 -0.274 0.000 1.047 52 M CB -0.637 31.586 32.600 -0.629 0.000 1.386 52 M HN 0.116 nan 8.290 nan 0.000 0.493 53 E N -0.333 119.923 120.200 0.094 0.000 2.478 53 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 53 E C 0.939 177.663 176.600 0.208 0.000 1.046 53 E CA 0.641 57.131 56.400 0.151 0.000 0.870 53 E CB -0.097 29.640 29.700 0.063 0.000 0.818 53 E HN 0.738 nan 8.360 nan 0.000 0.527 54 Q N 0.113 120.036 119.800 0.204 0.000 2.297 54 Q HA 0.092 4.432 4.340 -0.000 0.000 0.265 54 Q C 0.682 176.781 176.000 0.164 0.000 0.904 54 Q CA 0.016 55.927 55.803 0.181 0.000 0.969 54 Q CB 0.517 29.358 28.738 0.173 0.000 1.115 54 Q HN 0.007 nan 8.270 nan 0.000 0.433 55 E N 1.235 121.561 120.200 0.209 0.000 2.162 55 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 55 E C 0.657 177.327 176.600 0.117 0.000 0.953 55 E CA 1.205 57.614 56.400 0.015 0.000 0.849 55 E CB 0.417 29.830 29.700 -0.479 0.000 0.810 55 E HN 0.585 nan 8.360 nan 0.000 0.470 56 G N 1.909 110.924 108.800 0.359 0.000 2.785 56 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 56 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 56 G C -1.840 173.327 174.900 0.445 0.000 1.155 56 G CA -0.221 45.078 45.100 0.332 0.000 0.760 56 G HN -0.080 nan 8.290 nan 0.000 0.624 57 P HA -0.266 nan 4.420 nan 0.000 0.217 57 P C 1.760 179.228 177.300 0.279 0.000 1.158 57 P CA 2.305 65.632 63.100 0.380 0.000 0.887 57 P CB -0.052 31.787 31.700 0.231 0.000 0.792 58 E N 0.102 120.422 120.200 0.200 0.000 2.108 58 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 58 E C 2.277 178.948 176.600 0.119 0.000 1.022 58 E CA 1.477 57.962 56.400 0.142 0.000 0.823 58 E CB -1.802 27.977 29.700 0.132 0.000 0.744 58 E HN 0.345 nan 8.360 nan 0.000 0.456 59 Y N 0.750 121.027 120.300 -0.037 0.000 2.049 59 Y HA -0.249 4.301 4.550 -0.000 0.000 0.277 59 Y C 2.400 178.152 175.900 -0.246 0.000 1.143 59 Y CA 2.418 60.385 58.100 -0.220 0.000 1.115 59 Y CB -0.797 37.412 38.460 -0.418 0.000 0.975 59 Y HN 0.009 nan 8.280 nan 0.000 0.487 60 W N 0.640 122.045 121.300 0.176 0.000 2.321 60 W HA -0.240 4.420 4.660 -0.000 0.000 0.306 60 W C 2.499 179.010 176.519 -0.013 0.000 1.217 60 W CA 1.401 58.783 57.345 0.061 0.000 1.257 60 W CB -0.671 28.892 29.460 0.172 0.000 1.145 60 W HN 0.198 nan 8.180 nan 0.000 0.509 61 E N 1.116 121.445 120.200 0.215 0.000 2.021 61 E HA -0.272 4.078 4.350 -0.000 0.000 0.200 61 E C 2.136 178.745 176.600 0.015 0.000 1.015 61 E CA 2.005 58.478 56.400 0.121 0.000 0.824 61 E CB -0.562 29.199 29.700 0.101 0.000 0.762 61 E HN 0.157 nan 8.360 nan 0.000 0.454 62 R N -0.075 120.379 120.500 -0.076 0.000 2.133 62 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 62 R C 2.012 178.167 176.300 -0.241 0.000 1.151 62 R CA 1.828 57.833 56.100 -0.159 0.000 0.971 62 R CB -0.098 30.079 30.300 -0.204 0.000 0.866 62 R HN 0.203 nan 8.270 nan 0.000 0.447 63 E N -0.490 119.501 120.200 -0.348 0.000 2.051 63 E HA -0.083 4.267 4.350 -0.000 0.000 0.189 63 E C 2.021 178.620 176.600 -0.001 0.000 0.979 63 E CA 1.650 57.825 56.400 -0.376 0.000 0.803 63 E CB -0.409 28.878 29.700 -0.688 0.000 0.761 63 E HN 0.356 nan 8.360 nan 0.000 0.451 64 T N 2.296 116.950 114.554 0.167 0.000 2.803 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 64 T C 1.795 176.530 174.700 0.057 0.000 1.052 64 T CA 1.073 63.321 62.100 0.246 0.000 1.136 64 T CB -0.048 68.991 68.868 0.285 0.000 0.864 64 T HN 0.046 nan 8.240 nan 0.000 0.467 65 Q N 1.231 121.035 119.800 0.006 0.000 2.020 65 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 65 Q C 2.377 178.321 176.000 -0.092 0.000 0.982 65 Q CA 1.553 57.334 55.803 -0.037 0.000 0.838 65 Q CB -0.331 28.381 28.738 -0.043 0.000 0.899 65 Q HN 0.500 nan 8.270 nan 0.000 0.423 66 K N 0.469 120.797 120.400 -0.121 0.000 2.032 66 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 66 K C 2.075 178.568 176.600 -0.178 0.000 1.048 66 K CA 1.458 57.653 56.287 -0.153 0.000 0.927 66 K CB -0.339 32.036 32.500 -0.209 0.000 0.712 66 K HN 0.208 nan 8.250 nan 0.000 0.441 67 A N 1.700 124.407 122.820 -0.188 0.000 1.883 67 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 67 A C 1.876 179.084 177.584 -0.628 0.000 1.186 67 A CA 1.616 53.343 52.037 -0.517 0.000 0.624 67 A CB -0.344 17.933 19.000 -1.205 0.000 0.822 67 A HN 0.095 nan 8.150 nan 0.000 0.444 68 K N -0.610 119.556 120.400 -0.390 0.000 2.152 68 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 68 K C 2.061 178.541 176.600 -0.199 0.000 1.048 68 K CA 1.256 57.410 56.287 -0.222 0.000 0.933 68 K CB -0.795 31.663 32.500 -0.069 0.000 0.721 68 K HN 0.523 nan 8.250 nan 0.000 0.447 69 G N 1.207 109.901 108.800 -0.177 0.000 2.404 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 69 G C 1.482 176.341 174.900 -0.067 0.000 1.174 69 G CA 0.226 45.267 45.100 -0.098 0.000 0.780 69 G HN 0.222 nan 8.290 nan 0.000 0.537 70 Q N 0.379 120.083 119.800 -0.161 0.000 2.030 70 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 70 Q C 2.356 178.293 176.000 -0.104 0.000 0.986 70 Q CA 1.694 57.476 55.803 -0.035 0.000 0.843 70 Q CB -0.700 27.972 28.738 -0.109 0.000 0.904 70 Q HN 0.779 nan 8.270 nan 0.000 0.420 71 E N 0.351 120.099 120.200 -0.754 0.000 2.136 71 E HA -0.279 4.071 4.350 -0.000 0.000 0.208 71 E C 1.942 178.534 176.600 -0.012 0.000 1.035 71 E CA 1.633 57.687 56.400 -0.577 0.000 0.838 71 E CB 0.147 29.581 29.700 -0.442 0.000 0.748 71 E HN 0.206 nan 8.360 nan 0.000 0.459 72 Q N -0.506 119.309 119.800 0.025 0.000 2.079 72 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 72 Q C 1.733 177.835 176.000 0.169 0.000 0.974 72 Q CA 1.566 57.423 55.803 0.091 0.000 0.840 72 Q CB -0.733 28.040 28.738 0.058 0.000 0.898 72 Q HN 0.541 nan 8.270 nan 0.000 0.430 73 W N 0.516 121.863 121.300 0.078 0.000 2.333 73 W HA -0.227 4.433 4.660 -0.000 0.000 0.316 73 W C 1.791 178.377 176.519 0.111 0.000 1.215 73 W CA 1.502 58.898 57.345 0.084 0.000 1.278 73 W CB -0.527 28.992 29.460 0.099 0.000 1.154 73 W HN 0.061 nan 8.180 nan 0.000 0.486 74 F N 0.382 120.558 119.950 0.378 0.000 2.075 74 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 74 F C 2.785 178.618 175.800 0.056 0.000 1.113 74 F CA 2.438 60.605 58.000 0.278 0.000 1.218 74 F CB -1.320 37.939 39.000 0.431 0.000 0.984 74 F HN -0.197 nan 8.300 nan 0.000 0.472 75 R N 0.366 121.026 120.500 0.268 0.000 2.140 75 R HA -0.212 4.128 4.340 -0.000 0.000 0.250 75 R C 1.862 178.160 176.300 -0.003 0.000 1.150 75 R CA 2.221 58.394 56.100 0.121 0.000 0.966 75 R CB -0.551 29.804 30.300 0.090 0.000 0.869 75 R HN 0.244 nan 8.270 nan 0.000 0.445 76 V N -0.525 119.335 119.914 -0.089 0.000 2.599 76 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 76 V C 2.194 178.107 176.094 -0.302 0.000 1.046 76 V CA 1.511 63.700 62.300 -0.185 0.000 1.065 76 V CB 0.186 31.889 31.823 -0.198 0.000 0.703 76 V HN 0.304 nan 8.190 nan 0.000 0.464 77 S N 0.632 116.058 115.700 -0.456 0.000 2.370 77 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 77 S C 1.955 176.321 174.600 -0.389 0.000 1.033 77 S CA 1.372 59.236 58.200 -0.560 0.000 1.011 77 S CB -0.402 62.278 63.200 -0.867 0.000 0.852 77 S HN 0.329 nan 8.310 nan 0.000 0.457 78 L N 2.068 123.148 121.223 -0.237 0.000 2.013 78 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 78 L C 2.384 179.128 176.870 -0.211 0.000 1.073 78 L CA 1.685 56.431 54.840 -0.157 0.000 0.753 78 L CB -0.961 41.115 42.059 0.029 0.000 0.890 78 L HN 0.238 nan 8.230 nan 0.000 0.432 79 R N -0.833 119.555 120.500 -0.187 0.000 2.083 79 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 79 R C 1.994 178.115 176.300 -0.298 0.000 1.137 79 R CA 1.723 57.706 56.100 -0.195 0.000 0.951 79 R CB -0.433 29.773 30.300 -0.157 0.000 0.851 79 R HN 0.444 nan 8.270 nan 0.000 0.434 80 N N 0.594 119.058 118.700 -0.392 0.000 2.058 80 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 80 N C 1.834 176.864 175.510 -0.801 0.000 1.037 80 N CA 0.991 53.667 53.050 -0.623 0.000 0.848 80 N CB -0.306 37.804 38.487 -0.629 0.000 1.021 80 N HN 0.071 nan 8.380 nan 0.000 0.422 81 L N 0.085 120.954 121.223 -0.590 0.000 1.978 81 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 81 L C 2.180 178.887 176.870 -0.270 0.000 1.075 81 L CA 0.940 55.491 54.840 -0.481 0.000 0.767 81 L CB -0.662 40.752 42.059 -1.074 0.000 0.890 81 L HN 0.213 nan 8.230 nan 0.000 0.434 82 L N 0.191 121.250 121.223 -0.274 0.000 2.054 82 L HA -0.243 4.097 4.340 -0.000 0.000 0.220 82 L C 2.297 179.104 176.870 -0.106 0.000 1.081 82 L CA 2.438 57.183 54.840 -0.157 0.000 0.780 82 L CB -1.159 40.779 42.059 -0.200 0.000 0.893 82 L HN 0.273 nan 8.230 nan 0.000 0.438 83 G N -2.672 105.991 108.800 -0.227 0.000 2.403 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 83 G C 1.306 176.123 174.900 -0.138 0.000 1.154 83 G CA 0.742 45.724 45.100 -0.197 0.000 0.784 83 G HN 0.435 nan 8.290 nan 0.000 0.538 84 Y N 0.121 120.308 120.300 -0.189 0.000 2.128 84 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 84 Y C 2.076 177.771 175.900 -0.342 0.000 1.154 84 Y CA 0.512 58.421 58.100 -0.318 0.000 1.149 84 Y CB -0.776 37.383 38.460 -0.502 0.000 0.976 84 Y HN 0.287 nan 8.280 nan 0.000 0.505 85 Y N 0.223 120.616 120.300 0.154 0.000 2.462 85 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 85 Y C 1.111 177.059 175.900 0.080 0.000 1.195 85 Y CA 0.006 58.184 58.100 0.130 0.000 1.276 85 Y CB -0.865 37.703 38.460 0.180 0.000 1.082 85 Y HN 0.244 nan 8.280 nan 0.000 0.514 86 N N 1.360 120.138 118.700 0.130 0.000 2.708 86 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 86 N C -0.907 174.662 175.510 0.099 0.000 1.097 86 N CA 0.147 53.248 53.050 0.084 0.000 0.710 86 N CB -0.524 38.008 38.487 0.076 0.000 1.032 86 N HN 0.554 nan 8.380 nan 0.000 0.551 87 Q N 0.798 120.670 119.800 0.120 0.000 2.295 87 Q HA 0.272 4.612 4.340 -0.000 0.000 0.259 87 Q C 0.220 176.269 176.000 0.081 0.000 0.976 87 Q CA -0.138 55.739 55.803 0.123 0.000 0.923 87 Q CB 1.223 30.053 28.738 0.153 0.000 1.185 87 Q HN 0.166 nan 8.270 nan 0.000 0.410 88 S N 1.158 116.906 115.700 0.081 0.000 2.617 88 S HA 0.343 4.813 4.470 -0.000 0.000 0.255 88 S C 0.192 174.841 174.600 0.081 0.000 1.318 88 S CA -0.625 57.610 58.200 0.059 0.000 0.978 88 S CB 0.561 63.790 63.200 0.048 0.000 0.961 88 S HN 0.746 nan 8.310 nan 0.000 0.582 89 A N -0.494 122.362 122.820 0.060 0.000 2.332 89 A HA 0.599 4.919 4.320 -0.000 0.000 0.258 89 A C 1.231 178.861 177.584 0.076 0.000 1.087 89 A CA 0.116 52.197 52.037 0.073 0.000 0.802 89 A CB -0.522 18.503 19.000 0.042 0.000 1.042 89 A HN 1.695 nan 8.150 nan 0.000 0.489 90 G N -0.337 108.514 108.800 0.085 0.000 2.192 90 G HA2 0.160 4.120 3.960 -0.000 0.000 0.193 90 G HA3 0.160 4.120 3.960 -0.000 0.000 0.193 90 G C 0.606 175.528 174.900 0.037 0.000 0.999 90 G CA 0.266 45.397 45.100 0.052 0.000 0.659 90 G HN 1.775 nan 8.290 nan 0.000 0.503 91 G N -0.515 108.330 108.800 0.075 0.000 2.601 91 G HA2 0.694 4.653 3.960 -0.000 0.000 0.317 91 G HA3 0.694 4.653 3.960 -0.000 0.000 0.317 91 G C -0.210 174.546 174.900 -0.240 0.000 1.246 91 G CA 0.479 45.526 45.100 -0.088 0.000 1.012 91 G HN 1.140 nan 8.290 nan 0.000 0.494 92 S N -0.868 114.536 115.700 -0.493 0.000 2.472 92 S HA 0.655 5.125 4.470 -0.000 0.000 0.303 92 S C -0.805 173.375 174.600 -0.701 0.000 1.099 92 S CA -0.771 57.207 58.200 -0.369 0.000 1.077 92 S CB 0.466 63.551 63.200 -0.193 0.000 1.031 92 S HN 0.578 nan 8.310 nan 0.000 0.487 93 H N 1.583 120.666 119.070 0.022 0.000 2.946 93 H HA 0.537 5.093 4.556 -0.000 0.000 0.365 93 H C -0.886 174.478 175.328 0.060 0.000 1.197 93 H CA -0.693 55.362 56.048 0.011 0.000 1.131 93 H CB 1.959 31.785 29.762 0.106 0.000 1.849 93 H HN 0.522 nan 8.280 nan 0.000 0.555 94 T N 1.921 116.580 114.554 0.175 0.000 2.916 94 T HA 0.357 4.707 4.350 -0.000 0.000 0.298 94 T C -0.672 174.230 174.700 0.338 0.000 1.031 94 T CA -0.638 61.580 62.100 0.198 0.000 0.993 94 T CB 1.569 70.492 68.868 0.092 0.000 1.045 94 T HN 0.267 nan 8.240 nan 0.000 0.454 95 L N 3.353 124.820 121.223 0.406 0.000 2.343 95 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 95 L C -0.771 176.413 176.870 0.523 0.000 0.996 95 L CA -0.507 54.639 54.840 0.509 0.000 0.831 95 L CB 1.459 43.844 42.059 0.543 0.000 1.232 95 L HN 0.624 nan 8.230 nan 0.000 0.413 96 Q N 3.777 123.835 119.800 0.429 0.000 2.309 96 Q HA 0.487 4.827 4.340 -0.000 0.000 0.264 96 Q C -1.349 174.824 176.000 0.288 0.000 1.008 96 Q CA -0.497 55.509 55.803 0.339 0.000 0.853 96 Q CB 2.832 31.693 28.738 0.205 0.000 1.314 96 Q HN 0.503 nan 8.270 nan 0.000 0.448 97 Q N 2.587 122.497 119.800 0.182 0.000 2.289 97 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 97 Q C -1.722 174.160 176.000 -0.197 0.000 1.038 97 Q CA -0.387 55.340 55.803 -0.127 0.000 0.812 97 Q CB 1.690 30.375 28.738 -0.088 0.000 1.300 97 Q HN 0.638 nan 8.270 nan 0.000 0.427 98 M N 2.490 121.889 119.600 -0.334 0.000 2.243 98 M HA 0.477 4.957 4.480 -0.000 0.000 0.324 98 M C -1.048 175.141 176.300 -0.183 0.000 1.031 98 M CA -0.450 54.599 55.300 -0.419 0.000 0.949 98 M CB 2.208 34.444 32.600 -0.607 0.000 1.615 98 M HN 0.720 nan 8.290 nan 0.000 0.430 99 S N 1.597 117.296 115.700 -0.002 0.000 2.564 99 S HA 1.039 5.509 4.470 -0.000 0.000 0.274 99 S C -0.535 174.253 174.600 0.313 0.000 1.124 99 S CA -0.463 57.832 58.200 0.158 0.000 0.869 99 S CB 2.398 65.701 63.200 0.172 0.000 1.105 99 S HN 1.083 nan 8.310 nan 0.000 0.472 100 G N -0.381 108.616 108.800 0.328 0.000 2.344 100 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 100 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 100 G C -1.042 174.017 174.900 0.264 0.000 1.281 100 G CA -0.022 45.275 45.100 0.328 0.000 0.877 100 G HN 2.099 nan 8.290 nan 0.000 0.494 101 c N -1.139 117.599 118.600 0.229 0.000 3.170 101 c HA 0.870 5.440 4.570 -0.000 0.000 0.319 101 c C -1.514 172.685 174.090 0.181 0.000 1.260 101 c CA -1.216 55.223 56.329 0.183 0.000 1.374 101 c CB 1.701 44.235 42.510 0.040 0.000 1.739 101 c HN 0.771 nan 8.230 nan 0.000 0.479 102 D N 1.284 121.793 120.400 0.181 0.000 2.248 102 D HA 0.747 5.387 4.640 -0.000 0.000 0.246 102 D C -0.716 175.634 176.300 0.084 0.000 1.027 102 D CA -0.057 54.028 54.000 0.141 0.000 0.853 102 D CB 1.981 42.899 40.800 0.196 0.000 1.243 102 D HN 0.632 nan 8.370 nan 0.000 0.462 103 L N 0.913 122.174 121.223 0.065 0.000 2.362 103 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 103 L C 1.141 178.049 176.870 0.063 0.000 1.002 103 L CA -1.014 53.872 54.840 0.076 0.000 0.818 103 L CB 2.032 44.139 42.059 0.081 0.000 1.298 103 L HN 0.337 nan 8.230 nan 0.000 0.420 104 G N 0.434 109.288 108.800 0.089 0.000 2.525 104 G HA2 0.136 4.096 3.960 -0.000 0.000 0.276 104 G HA3 0.136 4.096 3.960 -0.000 0.000 0.276 104 G C 0.726 175.685 174.900 0.098 0.000 1.388 104 G CA -0.259 44.882 45.100 0.068 0.000 1.050 104 G HN 0.645 nan 8.290 nan 0.000 0.520 105 S N 0.201 115.950 115.700 0.082 0.000 2.515 105 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 105 S C 1.726 176.482 174.600 0.260 0.000 0.987 105 S CA 1.200 59.472 58.200 0.120 0.000 0.936 105 S CB -0.093 63.139 63.200 0.052 0.000 0.766 105 S HN 0.770 nan 8.310 nan 0.000 0.528 106 D N -1.321 119.216 120.400 0.228 0.000 2.350 106 D HA -0.081 4.559 4.640 -0.000 0.000 0.213 106 D C 0.047 176.570 176.300 0.372 0.000 1.031 106 D CA 0.096 54.215 54.000 0.199 0.000 0.861 106 D CB -0.167 40.696 40.800 0.104 0.000 0.926 106 D HN 0.414 nan 8.370 nan 0.000 0.520 107 W N 0.786 122.143 121.300 0.094 0.000 1.619 107 W HA -0.185 4.475 4.660 -0.000 0.000 0.250 107 W C 0.256 176.905 176.519 0.216 0.000 1.014 107 W CA -0.551 56.894 57.345 0.165 0.000 0.427 107 W CB -2.016 27.465 29.460 0.035 0.000 2.027 107 W HN -0.029 nan 8.180 nan 0.000 1.216 108 R N 0.544 121.239 120.500 0.324 0.000 2.615 108 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 108 R C 0.599 176.992 176.300 0.155 0.000 1.081 108 R CA -0.912 55.321 56.100 0.222 0.000 1.154 108 R CB 0.287 30.668 30.300 0.135 0.000 1.063 108 R HN -0.080 nan 8.270 nan 0.000 0.519 109 L N 1.628 122.912 121.223 0.103 0.000 2.483 109 L HA -0.046 4.294 4.340 -0.000 0.000 0.277 109 L C 0.406 177.303 176.870 0.045 0.000 1.248 109 L CA 1.116 55.987 54.840 0.052 0.000 0.825 109 L CB 0.330 42.399 42.059 0.017 0.000 1.096 109 L HN 0.652 nan 8.230 nan 0.000 0.512 110 L N 1.163 122.405 121.223 0.031 0.000 3.048 110 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 110 L C 0.275 177.139 176.870 -0.010 0.000 1.057 110 L CA -0.277 54.577 54.840 0.023 0.000 1.073 110 L CB 0.407 42.493 42.059 0.045 0.000 1.802 110 L HN 0.677 nan 8.230 nan 0.000 0.562 111 R N -0.285 120.204 120.500 -0.019 0.000 2.687 111 R HA 0.524 4.864 4.340 -0.000 0.000 0.265 111 R C -1.511 174.700 176.300 -0.149 0.000 1.048 111 R CA -0.271 55.750 56.100 -0.132 0.000 0.884 111 R CB 1.794 31.978 30.300 -0.193 0.000 1.258 111 R HN -0.026 nan 8.270 nan 0.000 0.469 112 G N 1.486 110.120 108.800 -0.277 0.000 2.420 112 G HA2 0.617 4.577 3.960 -0.000 0.000 0.331 112 G HA3 0.617 4.577 3.960 -0.000 0.000 0.331 112 G C -1.839 172.842 174.900 -0.366 0.000 1.168 112 G CA -0.280 44.714 45.100 -0.177 0.000 0.936 112 G HN 0.348 nan 8.290 nan 0.000 0.479 113 Y N 0.621 120.938 120.300 0.029 0.000 2.406 113 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 113 Y C -0.281 175.639 175.900 0.033 0.000 0.975 113 Y CA -0.974 57.144 58.100 0.029 0.000 1.056 113 Y CB 2.674 41.154 38.460 0.032 0.000 1.210 113 Y HN 0.382 nan 8.280 nan 0.000 0.448 114 L N 5.932 127.249 121.223 0.157 0.000 2.617 114 L HA 0.383 4.723 4.340 -0.000 0.000 0.259 114 L C -1.723 175.254 176.870 0.179 0.000 0.995 114 L CA -0.256 54.646 54.840 0.102 0.000 0.899 114 L CB 1.287 43.383 42.059 0.063 0.000 1.181 114 L HN 0.897 nan 8.230 nan 0.000 0.437 115 Q N 2.739 122.584 119.800 0.075 0.000 2.423 115 Q HA 0.695 5.035 4.340 -0.000 0.000 0.278 115 Q C -1.861 174.167 176.000 0.047 0.000 1.097 115 Q CA -0.844 55.084 55.803 0.208 0.000 0.809 115 Q CB 2.853 31.698 28.738 0.179 0.000 1.391 115 Q HN 0.353 nan 8.270 nan 0.000 0.428 116 F N 0.073 120.162 119.950 0.232 0.000 2.577 116 F HA 0.834 5.361 4.527 -0.000 0.000 0.318 116 F C -0.472 175.502 175.800 0.290 0.000 1.065 116 F CA -0.781 57.383 58.000 0.275 0.000 0.929 116 F CB 2.545 41.757 39.000 0.354 0.000 1.237 116 F HN 0.807 nan 8.300 nan 0.000 0.468 117 A N 1.746 124.836 122.820 0.451 0.000 2.422 117 A HA 0.676 4.996 4.320 -0.000 0.000 0.302 117 A C -2.429 175.382 177.584 0.378 0.000 1.041 117 A CA -0.586 51.672 52.037 0.369 0.000 0.708 117 A CB 1.072 20.211 19.000 0.232 0.000 1.257 117 A HN 0.645 nan 8.150 nan 0.000 0.414 118 Y N 1.857 122.247 120.300 0.151 0.000 2.328 118 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 118 Y C 0.446 176.350 175.900 0.007 0.000 0.958 118 Y CA -0.848 57.269 58.100 0.029 0.000 1.167 118 Y CB 0.887 39.257 38.460 -0.150 0.000 1.151 118 Y HN 0.921 nan 8.280 nan 0.000 0.470 119 E N 3.737 123.716 120.200 -0.369 0.000 3.547 119 E HA -0.215 4.135 4.350 -0.000 0.000 0.309 119 E C 1.044 177.563 176.600 -0.134 0.000 0.855 119 E CA 1.088 57.263 56.400 -0.375 0.000 1.122 119 E CB -1.628 27.728 29.700 -0.574 0.000 1.569 119 E HN 1.329 nan 8.360 nan 0.000 0.429 120 G N 0.051 108.837 108.800 -0.023 0.000 2.195 120 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 120 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 120 G C 0.320 175.247 174.900 0.045 0.000 0.984 120 G CA 0.503 45.617 45.100 0.022 0.000 0.633 120 G HN 0.277 nan 8.290 nan 0.000 0.525 121 R N 0.656 121.184 120.500 0.047 0.000 2.536 121 R HA 0.502 4.842 4.340 -0.000 0.000 0.279 121 R C -0.764 175.636 176.300 0.167 0.000 1.001 121 R CA -0.922 55.228 56.100 0.083 0.000 1.027 121 R CB 0.662 30.994 30.300 0.054 0.000 1.096 121 R HN 0.097 nan 8.270 nan 0.000 0.502 122 D N 1.040 121.536 120.400 0.159 0.000 2.488 122 D HA -0.077 4.563 4.640 -0.000 0.000 0.238 122 D C -0.129 176.333 176.300 0.269 0.000 1.138 122 D CA 0.649 54.766 54.000 0.196 0.000 0.873 122 D CB 0.478 41.360 40.800 0.138 0.000 1.183 122 D HN 0.444 nan 8.370 nan 0.000 0.458 123 Y N 2.544 122.950 120.300 0.176 0.000 2.740 123 Y HA 0.420 4.970 4.550 -0.000 0.000 0.257 123 Y C 0.010 175.962 175.900 0.086 0.000 1.064 123 Y CA 0.023 58.215 58.100 0.152 0.000 1.351 123 Y CB 0.579 39.157 38.460 0.196 0.000 1.439 123 Y HN 0.421 nan 8.280 nan 0.000 0.488 124 I N 0.567 121.172 120.570 0.057 0.000 2.787 124 I HA 0.638 4.808 4.170 -0.000 0.000 0.294 124 I C -1.892 174.436 176.117 0.352 0.000 1.365 124 I CA -0.777 60.523 61.300 0.000 0.000 1.029 124 I CB 1.908 39.697 38.000 -0.352 0.000 1.313 124 I HN 0.168 nan 8.210 nan 0.000 0.431 125 A N 5.918 128.982 122.820 0.405 0.000 2.539 125 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 125 A C -1.995 175.870 177.584 0.469 0.000 1.073 125 A CA -0.565 51.753 52.037 0.468 0.000 0.700 125 A CB 1.720 20.888 19.000 0.279 0.000 1.296 125 A HN 0.660 nan 8.150 nan 0.000 0.405 126 L N 1.818 123.215 121.223 0.290 0.000 2.305 126 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 126 L C 0.084 176.877 176.870 -0.128 0.000 1.085 126 L CA -0.203 54.523 54.840 -0.191 0.000 0.813 126 L CB 0.301 42.196 42.059 -0.275 0.000 1.157 126 L HN 0.714 nan 8.230 nan 0.000 0.436 127 N N 3.107 121.687 118.700 -0.199 0.000 2.354 127 N HA 0.015 4.755 4.740 -0.000 0.000 0.246 127 N C 0.861 176.271 175.510 -0.166 0.000 1.285 127 N CA -0.316 52.654 53.050 -0.133 0.000 0.925 127 N CB 0.460 38.875 38.487 -0.119 0.000 1.174 127 N HN 0.601 nan 8.380 nan 0.000 0.478 128 E N 0.586 120.702 120.200 -0.141 0.000 2.130 128 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 128 E C 0.789 177.301 176.600 -0.146 0.000 0.998 128 E CA 1.335 57.638 56.400 -0.163 0.000 0.806 128 E CB -0.127 29.501 29.700 -0.121 0.000 0.738 128 E HN 0.602 nan 8.360 nan 0.000 0.459 129 D N 0.107 120.431 120.400 -0.126 0.000 2.351 129 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 129 D C 0.976 177.199 176.300 -0.128 0.000 0.968 129 D CA 0.232 54.166 54.000 -0.110 0.000 0.899 129 D CB -0.116 40.628 40.800 -0.093 0.000 0.907 129 D HN 0.027 nan 8.370 nan 0.000 0.514 130 L N -1.459 119.660 121.223 -0.174 0.000 4.232 130 L HA -0.255 4.085 4.340 -0.000 0.000 0.415 130 L C 0.946 177.701 176.870 -0.191 0.000 1.168 130 L CA 0.920 55.651 54.840 -0.182 0.000 0.966 130 L CB -2.151 39.840 42.059 -0.112 0.000 2.052 130 L HN 0.298 nan 8.230 nan 0.000 0.887 131 K N -2.034 118.235 120.400 -0.218 0.000 2.511 131 K HA 0.287 4.607 4.320 -0.000 0.000 0.206 131 K C 0.792 177.245 176.600 -0.246 0.000 1.333 131 K CA 0.876 57.058 56.287 -0.175 0.000 0.957 131 K CB 1.044 33.489 32.500 -0.091 0.000 1.172 131 K HN 0.464 nan 8.250 nan 0.000 0.547 132 T N -1.319 113.049 114.554 -0.310 0.000 2.942 132 T HA 0.523 4.873 4.350 -0.000 0.000 0.289 132 T C -0.688 173.741 174.700 -0.451 0.000 1.044 132 T CA -0.865 61.069 62.100 -0.277 0.000 1.023 132 T CB 1.349 70.159 68.868 -0.098 0.000 1.123 132 T HN 0.071 nan 8.240 nan 0.000 0.512 133 W N -0.112 121.225 121.300 0.062 0.000 2.941 133 W HA 0.662 5.322 4.660 -0.000 0.000 0.352 133 W C -0.323 176.206 176.519 0.016 0.000 1.368 133 W CA -0.719 56.662 57.345 0.059 0.000 1.232 133 W CB 1.390 30.893 29.460 0.071 0.000 1.586 133 W HN 0.624 nan 8.180 nan 0.000 0.649 134 T N 1.411 116.141 114.554 0.294 0.000 3.335 134 T HA 0.530 4.880 4.350 -0.000 0.000 0.321 134 T C -1.099 173.635 174.700 0.058 0.000 0.960 134 T CA -0.581 61.596 62.100 0.129 0.000 1.034 134 T CB 0.767 69.695 68.868 0.101 0.000 1.040 134 T HN 0.511 nan 8.240 nan 0.000 0.454 135 A N 2.175 124.975 122.820 -0.033 0.000 2.253 135 A HA 0.789 5.109 4.320 -0.000 0.000 0.316 135 A C 1.488 178.993 177.584 -0.132 0.000 1.327 135 A CA -0.220 51.712 52.037 -0.175 0.000 0.917 135 A CB 0.287 19.124 19.000 -0.272 0.000 1.162 135 A HN 1.041 nan 8.150 nan 0.000 0.535 136 A N 2.875 125.623 122.820 -0.120 0.000 1.915 136 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 136 A C 0.933 178.507 177.584 -0.016 0.000 1.198 136 A CA 2.485 54.505 52.037 -0.028 0.000 0.647 136 A CB -0.604 18.417 19.000 0.035 0.000 0.825 136 A HN 0.969 nan 8.150 nan 0.000 0.456 137 D N -5.406 114.965 120.400 -0.047 0.000 2.867 137 D HA 0.450 5.090 4.640 -0.000 0.000 0.308 137 D C 0.832 177.082 176.300 -0.082 0.000 1.202 137 D CA -0.657 53.339 54.000 -0.007 0.000 1.035 137 D CB -0.043 40.826 40.800 0.116 0.000 1.427 137 D HN -0.143 nan 8.370 nan 0.000 0.570 138 M N 0.036 119.602 119.600 -0.057 0.000 2.065 138 M HA -0.071 4.409 4.480 -0.000 0.000 0.259 138 M C 2.197 178.360 176.300 -0.228 0.000 1.069 138 M CA 2.190 57.418 55.300 -0.119 0.000 1.110 138 M CB -1.576 30.976 32.600 -0.080 0.000 1.328 138 M HN 0.712 nan 8.290 nan 0.000 0.405 139 A N 0.287 122.948 122.820 -0.264 0.000 1.903 139 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 139 A C 2.374 179.638 177.584 -0.533 0.000 1.191 139 A CA 2.702 54.440 52.037 -0.498 0.000 0.638 139 A CB -1.134 17.457 19.000 -0.682 0.000 0.823 139 A HN 0.546 nan 8.150 nan 0.000 0.451 140 A N -1.373 121.173 122.820 -0.457 0.000 2.019 140 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 140 A C 2.083 179.303 177.584 -0.608 0.000 1.164 140 A CA 1.620 53.132 52.037 -0.875 0.000 0.644 140 A CB -0.439 17.954 19.000 -1.011 0.000 0.805 140 A HN 0.594 nan 8.150 nan 0.000 0.449 141 Q N -0.042 119.512 119.800 -0.410 0.000 2.002 141 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 141 Q C 2.192 177.988 176.000 -0.341 0.000 0.988 141 Q CA 1.759 57.381 55.803 -0.303 0.000 0.843 141 Q CB -0.560 28.053 28.738 -0.208 0.000 0.908 141 Q HN 0.773 nan 8.270 nan 0.000 0.420 142 I N 0.681 121.019 120.570 -0.386 0.000 2.113 142 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 142 I C 2.381 178.246 176.117 -0.419 0.000 1.064 142 I CA 1.692 62.771 61.300 -0.368 0.000 1.320 142 I CB -0.694 37.028 38.000 -0.464 0.000 1.028 142 I HN 0.219 nan 8.210 nan 0.000 0.406 143 T N 0.087 114.280 114.554 -0.600 0.000 2.684 143 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 143 T C 1.994 176.197 174.700 -0.828 0.000 1.036 143 T CA 1.609 63.267 62.100 -0.737 0.000 1.148 143 T CB -0.339 68.028 68.868 -0.836 0.000 0.863 143 T HN 0.301 nan 8.240 nan 0.000 0.436 144 R N 0.708 120.794 120.500 -0.689 0.000 2.094 144 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 144 R C 2.594 178.751 176.300 -0.238 0.000 1.137 144 R CA 1.885 57.690 56.100 -0.492 0.000 0.943 144 R CB -0.186 29.950 30.300 -0.273 0.000 0.850 144 R HN 0.182 nan 8.270 nan 0.000 0.433 145 R N 0.770 121.160 120.500 -0.183 0.000 2.094 145 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 145 R C 2.293 178.580 176.300 -0.023 0.000 1.137 145 R CA 2.378 58.434 56.100 -0.073 0.000 0.943 145 R CB -0.234 30.017 30.300 -0.082 0.000 0.850 145 R HN 0.188 nan 8.270 nan 0.000 0.433 146 K N -0.953 119.413 120.400 -0.056 0.000 2.063 146 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 146 K C 1.573 178.306 176.600 0.221 0.000 1.048 146 K CA 1.725 58.046 56.287 0.056 0.000 0.928 146 K CB -0.203 32.318 32.500 0.035 0.000 0.713 146 K HN 0.238 nan 8.250 nan 0.000 0.442 147 W N 1.848 123.060 121.300 -0.147 0.000 2.465 147 W HA -0.014 4.645 4.660 -0.000 0.000 0.268 147 W C 1.644 178.180 176.519 0.028 0.000 1.242 147 W CA 0.579 57.838 57.345 -0.143 0.000 1.248 147 W CB -0.293 28.870 29.460 -0.496 0.000 1.118 147 W HN 0.293 nan 8.180 nan 0.000 0.587 148 E N -0.304 120.053 120.200 0.261 0.000 2.033 148 E HA -0.163 4.187 4.350 -0.000 0.000 0.189 148 E C 1.835 178.543 176.600 0.180 0.000 0.979 148 E CA 0.819 57.383 56.400 0.273 0.000 0.802 148 E CB -0.522 29.309 29.700 0.219 0.000 0.763 148 E HN 0.276 nan 8.360 nan 0.000 0.449 149 Q N 0.474 120.352 119.800 0.129 0.000 2.515 149 Q HA -0.098 4.242 4.340 -0.000 0.000 0.215 149 Q C 1.620 177.672 176.000 0.087 0.000 0.983 149 Q CA 1.306 57.163 55.803 0.091 0.000 0.905 149 Q CB 0.037 28.815 28.738 0.066 0.000 0.961 149 Q HN 0.150 nan 8.270 nan 0.000 0.503 150 S N -2.549 113.218 115.700 0.110 0.000 2.629 150 S HA 0.270 4.740 4.470 -0.000 0.000 0.236 150 S C 1.238 175.884 174.600 0.077 0.000 1.010 150 S CA 0.145 58.390 58.200 0.075 0.000 0.981 150 S CB 0.843 64.078 63.200 0.059 0.000 0.919 150 S HN 0.398 nan 8.310 nan 0.000 0.514 151 G N 1.466 110.344 108.800 0.129 0.000 2.244 151 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 151 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 151 G C 1.130 176.115 174.900 0.141 0.000 1.002 151 G CA 0.301 45.485 45.100 0.140 0.000 0.740 151 G HN 1.341 nan 8.290 nan 0.000 0.516 152 A N -0.298 122.599 122.820 0.129 0.000 2.042 152 A HA 0.136 4.456 4.320 -0.000 0.000 0.222 152 A C 2.834 180.548 177.584 0.218 0.000 1.167 152 A CA 2.556 54.615 52.037 0.037 0.000 0.649 152 A CB -0.745 18.160 19.000 -0.157 0.000 0.809 152 A HN 1.884 nan 8.150 nan 0.000 0.457 153 A N -0.225 122.878 122.820 0.470 0.000 1.908 153 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 153 A C 1.868 179.566 177.584 0.190 0.000 1.181 153 A CA 1.767 54.074 52.037 0.450 0.000 0.627 153 A CB -0.541 18.596 19.000 0.228 0.000 0.818 153 A HN 0.649 nan 8.150 nan 0.000 0.445 154 E N -1.395 118.878 120.200 0.122 0.000 2.085 154 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 154 E C 1.962 178.590 176.600 0.047 0.000 0.994 154 E CA 1.444 57.883 56.400 0.065 0.000 0.801 154 E CB -0.327 29.407 29.700 0.056 0.000 0.743 154 E HN 0.853 nan 8.360 nan 0.000 0.453 155 H N -0.188 118.824 119.070 -0.097 0.000 2.319 155 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 155 H C 1.501 176.718 175.328 -0.184 0.000 1.092 155 H CA 1.826 57.747 56.048 -0.211 0.000 1.302 155 H CB -0.302 29.211 29.762 -0.416 0.000 1.373 155 H HN 0.208 nan 8.280 nan 0.000 0.497 156 Y N 0.784 120.983 120.300 -0.168 0.000 2.200 156 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 156 Y C 2.802 178.674 175.900 -0.046 0.000 1.137 156 Y CA 1.510 59.526 58.100 -0.141 0.000 1.163 156 Y CB -0.492 37.992 38.460 0.040 0.000 0.988 156 Y HN 0.213 nan 8.280 nan 0.000 0.518 157 K N 0.470 120.924 120.400 0.089 0.000 2.113 157 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 157 K C 2.228 178.833 176.600 0.008 0.000 1.047 157 K CA 1.314 57.618 56.287 0.029 0.000 0.928 157 K CB -0.304 32.198 32.500 0.005 0.000 0.716 157 K HN 0.268 nan 8.250 nan 0.000 0.446 158 A N 0.537 123.360 122.820 0.005 0.000 1.858 158 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 158 A C 2.098 179.701 177.584 0.031 0.000 1.190 158 A CA 1.573 53.619 52.037 0.016 0.000 0.617 158 A CB -1.044 17.976 19.000 0.033 0.000 0.827 158 A HN 0.605 nan 8.150 nan 0.000 0.443 159 Y N 0.652 120.894 120.300 -0.097 0.000 2.145 159 Y HA -0.174 4.375 4.550 -0.000 0.000 0.286 159 Y C 1.946 177.848 175.900 0.003 0.000 1.145 159 Y CA 1.825 59.888 58.100 -0.062 0.000 1.148 159 Y CB -0.483 37.898 38.460 -0.132 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 L N 0.034 121.122 121.223 -0.224 0.000 2.046 160 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 160 L C 2.253 179.003 176.870 -0.201 0.000 1.077 160 L CA 2.016 56.697 54.840 -0.266 0.000 0.747 160 L CB -0.506 41.520 42.059 -0.055 0.000 0.896 160 L HN 0.301 nan 8.230 nan 0.000 0.432 161 E N -0.747 119.383 120.200 -0.118 0.000 2.318 161 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 161 E C 1.774 178.327 176.600 -0.079 0.000 0.998 161 E CA 0.555 56.906 56.400 -0.082 0.000 0.859 161 E CB 0.133 29.805 29.700 -0.046 0.000 0.812 161 E HN 0.533 nan 8.360 nan 0.000 0.492 162 G N 1.142 109.892 108.800 -0.083 0.000 2.543 162 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.221 162 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.221 162 G C 1.138 176.017 174.900 -0.035 0.000 1.902 162 G CA 0.096 45.173 45.100 -0.039 0.000 0.838 162 G HN 0.123 nan 8.290 nan 0.000 0.650 163 E N -0.522 119.706 120.200 0.046 0.000 2.108 163 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 163 E C 2.421 179.120 176.600 0.165 0.000 1.022 163 E CA 1.720 58.255 56.400 0.224 0.000 0.823 163 E CB -0.381 29.545 29.700 0.376 0.000 0.744 163 E HN 0.334 nan 8.360 nan 0.000 0.456 164 c N -0.296 118.146 118.600 -0.263 0.000 2.393 164 c HA -0.155 4.415 4.570 -0.000 0.000 0.276 164 c C 2.676 176.723 174.090 -0.071 0.000 1.215 164 c CA 1.338 57.526 56.329 -0.235 0.000 1.743 164 c CB -0.930 41.291 42.510 -0.482 0.000 2.044 164 c HN 0.419 nan 8.230 nan 0.000 0.464 165 V N 0.455 120.274 119.914 -0.158 0.000 2.379 165 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 165 V C 2.496 178.345 176.094 -0.408 0.000 1.044 165 V CA 2.257 64.387 62.300 -0.283 0.000 1.036 165 V CB -0.930 30.742 31.823 -0.251 0.000 0.664 165 V HN 0.629 nan 8.190 nan 0.000 0.453 166 E N -0.787 119.289 120.200 -0.205 0.000 2.058 166 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 166 E C 2.054 178.446 176.600 -0.347 0.000 0.997 166 E CA 2.117 58.379 56.400 -0.229 0.000 0.801 166 E CB -0.174 29.423 29.700 -0.171 0.000 0.746 166 E HN 0.721 nan 8.360 nan 0.000 0.450 167 W N 0.456 121.642 121.300 -0.189 0.000 2.418 167 W HA -0.089 4.571 4.660 -0.000 0.000 0.292 167 W C 2.174 178.418 176.519 -0.460 0.000 1.213 167 W CA 0.246 57.379 57.345 -0.354 0.000 1.283 167 W CB -0.533 28.778 29.460 -0.247 0.000 1.119 167 W HN 0.217 nan 8.180 nan 0.000 0.542 168 L N 0.117 121.331 121.223 -0.014 0.000 2.042 168 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 168 L C 2.151 178.954 176.870 -0.111 0.000 1.076 168 L CA 2.166 57.011 54.840 0.009 0.000 0.749 168 L CB -1.386 40.635 42.059 -0.063 0.000 0.893 168 L HN 0.158 nan 8.230 nan 0.000 0.432 169 H N -1.077 117.904 119.070 -0.148 0.000 2.290 169 H HA -0.233 4.323 4.556 -0.000 0.000 0.298 169 H C 2.316 177.601 175.328 -0.072 0.000 1.087 169 H CA 1.351 57.354 56.048 -0.074 0.000 1.291 169 H CB -0.007 29.817 29.762 0.103 0.000 1.369 169 H HN 0.310 nan 8.280 nan 0.000 0.492 170 R N 0.801 121.255 120.500 -0.077 0.000 2.097 170 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 170 R C 1.809 178.084 176.300 -0.043 0.000 1.135 170 R CA 1.989 57.988 56.100 -0.168 0.000 0.934 170 R CB -0.959 29.059 30.300 -0.469 0.000 0.846 170 R HN 0.266 nan 8.270 nan 0.000 0.431 171 Y N 0.525 120.867 120.300 0.069 0.000 2.053 171 Y HA -0.214 4.336 4.550 -0.000 0.000 0.277 171 Y C 2.200 177.960 175.900 -0.234 0.000 1.159 171 Y CA 1.183 59.305 58.100 0.036 0.000 1.125 171 Y CB -1.069 37.431 38.460 0.067 0.000 0.969 171 Y HN 0.071 nan 8.280 nan 0.000 0.492 172 L N 0.315 121.457 121.223 -0.135 0.000 2.089 172 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 172 L C 2.127 178.916 176.870 -0.134 0.000 1.079 172 L CA 1.730 56.375 54.840 -0.326 0.000 0.758 172 L CB -1.040 40.605 42.059 -0.691 0.000 0.891 172 L HN 0.220 nan 8.230 nan 0.000 0.433 173 K N -1.053 119.361 120.400 0.025 0.000 2.211 173 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 173 K C 1.668 178.263 176.600 -0.008 0.000 1.050 173 K CA 0.974 57.302 56.287 0.068 0.000 0.945 173 K CB -0.040 32.511 32.500 0.085 0.000 0.732 173 K HN 0.367 nan 8.250 nan 0.000 0.451 174 N N -0.045 118.633 118.700 -0.036 0.000 2.402 174 N HA -0.035 4.705 4.740 -0.000 0.000 0.174 174 N C 1.785 177.150 175.510 -0.241 0.000 1.027 174 N CA 0.844 53.887 53.050 -0.011 0.000 0.891 174 N CB -0.129 38.479 38.487 0.201 0.000 1.016 174 N HN 0.204 nan 8.380 nan 0.000 0.439 175 G N 1.437 109.866 108.800 -0.619 0.000 2.527 175 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 175 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 175 G C 0.613 175.233 174.900 -0.467 0.000 1.117 175 G CA 0.133 44.623 45.100 -1.015 0.000 0.759 175 G HN 0.236 nan 8.290 nan 0.000 0.556 176 N N 1.207 119.766 118.700 -0.236 0.000 2.543 176 N HA 0.302 5.042 4.740 -0.000 0.000 0.289 176 N C 0.809 176.278 175.510 -0.068 0.000 1.223 176 N CA 0.711 53.699 53.050 -0.103 0.000 1.080 176 N CB 0.938 39.403 38.487 -0.037 0.000 1.450 176 N HN 0.331 nan 8.380 nan 0.000 0.501 177 A N 0.159 122.936 122.820 -0.070 0.000 1.660 177 A HA 0.103 4.423 4.320 -0.000 0.000 0.204 177 A C 1.268 178.863 177.584 0.018 0.000 1.880 177 A CA 0.277 52.310 52.037 -0.006 0.000 1.437 177 A CB 0.589 19.605 19.000 0.026 0.000 1.444 177 A HN 0.399 nan 8.150 nan 0.000 0.360 178 T N -2.107 112.449 114.554 0.004 0.000 3.418 178 T HA 0.089 4.439 4.350 -0.000 0.000 0.282 178 T C -0.020 174.715 174.700 0.059 0.000 0.863 178 T CA 0.658 62.786 62.100 0.047 0.000 0.823 178 T CB -0.286 68.626 68.868 0.073 0.000 1.239 178 T HN 0.399 nan 8.240 nan 0.000 0.766 179 L N 2.125 123.345 121.223 -0.005 0.000 2.737 179 L HA 0.587 4.926 4.340 -0.000 0.000 0.236 179 L C 0.758 177.647 176.870 0.031 0.000 1.219 179 L CA 0.654 55.504 54.840 0.017 0.000 1.021 179 L CB -0.563 41.422 42.059 -0.124 0.000 1.291 179 L HN 0.374 nan 8.230 nan 0.000 0.470 180 L N -1.598 119.658 121.223 0.056 0.000 2.685 180 L HA 0.283 4.623 4.340 -0.000 0.000 0.235 180 L C 0.886 177.821 176.870 0.108 0.000 1.070 180 L CA -0.250 54.640 54.840 0.084 0.000 0.888 180 L CB 0.114 42.209 42.059 0.060 0.000 1.203 180 L HN 0.075 nan 8.230 nan 0.000 0.499 181 R N 0.779 121.350 120.500 0.117 0.000 2.500 181 R HA 0.373 4.713 4.340 -0.000 0.000 0.275 181 R C -0.030 176.387 176.300 0.196 0.000 1.051 181 R CA -0.043 56.136 56.100 0.132 0.000 1.088 181 R CB 1.161 31.532 30.300 0.119 0.000 1.063 181 R HN 0.019 nan 8.270 nan 0.000 0.511 182 T N -2.094 112.566 114.554 0.176 0.000 2.908 182 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 182 T C -0.742 174.113 174.700 0.257 0.000 1.034 182 T CA -1.134 61.100 62.100 0.223 0.000 1.010 182 T CB 1.833 70.760 68.868 0.097 0.000 1.068 182 T HN 0.331 nan 8.240 nan 0.000 0.481 183 D N 1.984 122.596 120.400 0.354 0.000 2.256 183 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 183 D C -0.336 176.161 176.300 0.328 0.000 1.062 183 D CA -0.413 53.770 54.000 0.304 0.000 0.832 183 D CB 1.882 42.863 40.800 0.302 0.000 1.135 183 D HN 0.533 nan 8.370 nan 0.000 0.484 184 S N 3.024 118.872 115.700 0.247 0.000 2.523 184 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 184 S C -2.087 172.613 174.600 0.166 0.000 1.281 184 S CA -1.087 57.253 58.200 0.232 0.000 1.050 184 S CB 1.053 64.354 63.200 0.167 0.000 0.937 184 S HN 0.351 nan 8.310 nan 0.000 0.492 185 P HA 0.066 nan 4.420 nan 0.000 0.267 185 P C -0.585 176.777 177.300 0.104 0.000 1.205 185 P CA -0.322 62.826 63.100 0.081 0.000 0.765 185 P CB 0.520 32.063 31.700 -0.262 0.000 0.828 186 K N 2.771 123.273 120.400 0.169 0.000 2.143 186 K HA 0.614 4.934 4.320 -0.000 0.000 0.272 186 K C -0.842 175.868 176.600 0.182 0.000 1.001 186 K CA -0.524 55.856 56.287 0.155 0.000 0.915 186 K CB 1.481 34.080 32.500 0.164 0.000 1.047 186 K HN 0.570 nan 8.250 nan 0.000 0.458 187 A N 3.202 126.118 122.820 0.159 0.000 2.435 187 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 187 A C -1.244 176.481 177.584 0.235 0.000 1.147 187 A CA -0.554 51.568 52.037 0.141 0.000 0.775 187 A CB 1.058 20.078 19.000 0.033 0.000 1.340 187 A HN 1.084 nan 8.150 nan 0.000 0.427 188 H N -2.109 117.061 119.070 0.166 0.000 2.938 188 H HA 0.486 5.042 4.556 -0.000 0.000 0.273 188 H C -2.228 173.258 175.328 0.263 0.000 1.380 188 H CA -0.566 55.588 56.048 0.177 0.000 1.314 188 H CB -0.039 29.805 29.762 0.136 0.000 1.880 188 H HN 0.624 nan 8.280 nan 0.000 0.489 189 V N 1.464 121.604 119.914 0.376 0.000 2.881 189 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 189 V C 0.383 176.688 176.094 0.352 0.000 1.070 189 V CA -0.100 62.432 62.300 0.387 0.000 0.976 189 V CB 1.703 33.805 31.823 0.465 0.000 1.038 189 V HN 1.054 nan 8.190 nan 0.000 0.446 190 T N -1.064 113.542 114.554 0.087 0.000 2.912 190 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 190 T C -1.023 173.197 174.700 -0.799 0.000 1.052 190 T CA -0.650 61.258 62.100 -0.321 0.000 0.996 190 T CB 1.373 70.069 68.868 -0.286 0.000 1.070 190 T HN 0.725 nan 8.240 nan 0.000 0.465 191 H N 1.677 119.967 119.070 -1.300 0.000 2.562 191 H HA 0.511 5.067 4.556 -0.000 0.000 0.314 191 H C -0.608 174.229 175.328 -0.819 0.000 1.079 191 H CA -0.042 55.294 56.048 -1.187 0.000 1.349 191 H CB 0.400 29.354 29.762 -1.346 0.000 1.432 191 H HN 0.596 nan 8.280 nan 0.000 0.479 192 H N 5.970 124.614 119.070 -0.710 0.000 2.840 192 H HA 0.204 4.760 4.556 -0.000 0.000 0.340 192 H C -2.598 172.481 175.328 -0.415 0.000 1.004 192 H CA -2.347 53.458 56.048 -0.406 0.000 1.288 192 H CB 1.703 31.284 29.762 -0.302 0.000 1.607 192 H HN 0.651 nan 8.280 nan 0.000 0.522 193 P HA 0.021 nan 4.420 nan 0.000 0.263 193 P C 0.663 177.908 177.300 -0.093 0.000 1.195 193 P CA -0.075 62.979 63.100 -0.077 0.000 0.762 193 P CB 1.640 33.342 31.700 0.002 0.000 0.799 194 R N 3.016 123.448 120.500 -0.113 0.000 2.287 194 R HA 0.151 4.491 4.340 -0.000 0.000 0.197 194 R C 0.700 176.956 176.300 -0.074 0.000 0.900 194 R CA 1.341 57.377 56.100 -0.107 0.000 1.052 194 R CB 0.196 30.408 30.300 -0.146 0.000 1.117 194 R HN 0.618 nan 8.270 nan 0.000 0.568 195 S N -1.743 113.922 115.700 -0.059 0.000 3.554 195 S HA 0.273 4.743 4.470 -0.000 0.000 0.300 195 S C -1.415 173.169 174.600 -0.026 0.000 1.181 195 S CA -0.875 57.300 58.200 -0.040 0.000 1.296 195 S CB 0.217 63.390 63.200 -0.044 0.000 1.613 195 S HN -0.039 nan 8.310 nan 0.000 0.487 196 K N 1.894 122.282 120.400 -0.021 0.000 2.250 196 K HA 0.560 4.879 4.320 -0.000 0.000 0.285 196 K C 1.064 177.659 176.600 -0.008 0.000 1.097 196 K CA 0.730 57.010 56.287 -0.010 0.000 0.913 196 K CB -0.290 32.205 32.500 -0.008 0.000 1.179 196 K HN 1.449 nan 8.250 nan 0.000 0.462 197 G N 2.718 111.518 108.800 -0.000 0.000 2.189 197 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 197 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 197 G C -0.095 174.805 174.900 0.001 0.000 0.975 197 G CA 0.613 45.717 45.100 0.008 0.000 0.644 197 G HN 0.581 nan 8.290 nan 0.000 0.537 198 E N -0.756 119.430 120.200 -0.024 0.000 2.232 198 E HA 0.714 5.063 4.350 -0.000 0.000 0.264 198 E C 0.281 176.825 176.600 -0.092 0.000 0.973 198 E CA -0.366 55.999 56.400 -0.059 0.000 0.849 198 E CB 2.562 32.217 29.700 -0.076 0.000 1.198 198 E HN 0.794 nan 8.360 nan 0.000 0.407 199 V N -2.368 117.445 119.914 -0.167 0.000 3.165 199 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 199 V C -0.836 175.045 176.094 -0.356 0.000 1.267 199 V CA -0.924 61.203 62.300 -0.289 0.000 1.067 199 V CB 1.731 33.282 31.823 -0.454 0.000 1.082 199 V HN 0.828 nan 8.190 nan 0.000 0.451 200 T N 0.050 114.344 114.554 -0.433 0.000 2.879 200 T HA 0.782 5.132 4.350 -0.000 0.000 0.290 200 T C -0.831 173.582 174.700 -0.479 0.000 0.993 200 T CA -0.463 61.399 62.100 -0.397 0.000 0.975 200 T CB 1.181 69.899 68.868 -0.250 0.000 0.981 200 T HN 0.792 nan 8.240 nan 0.000 0.439 201 L N 2.390 123.293 121.223 -0.534 0.000 2.309 201 L HA 0.719 5.059 4.340 -0.000 0.000 0.282 201 L C 0.295 177.039 176.870 -0.211 0.000 1.036 201 L CA -0.985 53.579 54.840 -0.460 0.000 0.806 201 L CB 1.610 43.266 42.059 -0.672 0.000 1.220 201 L HN 0.564 nan 8.230 nan 0.000 0.429 202 R N 2.004 122.535 120.500 0.052 0.000 2.371 202 R HA 0.341 4.681 4.340 -0.000 0.000 0.312 202 R C -1.213 175.323 176.300 0.393 0.000 0.980 202 R CA -0.280 55.912 56.100 0.153 0.000 0.867 202 R CB 1.197 31.533 30.300 0.061 0.000 1.163 202 R HN 0.690 nan 8.270 nan 0.000 0.492 203 c N 6.352 125.227 118.600 0.458 0.000 2.482 203 c HA 0.484 5.054 4.570 -0.000 0.000 0.378 203 c C -0.850 173.277 174.090 0.062 0.000 1.284 203 c CA -0.483 55.954 56.329 0.180 0.000 1.826 203 c CB -0.843 41.539 42.510 -0.213 0.000 2.473 203 c HN 0.838 nan 8.230 nan 0.000 0.562 204 W N 4.400 125.620 121.300 -0.133 0.000 2.573 204 W HA 0.609 5.269 4.660 -0.000 0.000 0.326 204 W C -0.088 176.366 176.519 -0.109 0.000 1.049 204 W CA -0.389 56.883 57.345 -0.121 0.000 1.220 204 W CB 1.430 30.648 29.460 -0.402 0.000 1.373 204 W HN 0.899 nan 8.180 nan 0.000 0.507 205 A N 4.626 127.616 122.820 0.284 0.000 2.330 205 A HA 0.912 5.232 4.320 -0.000 0.000 0.313 205 A C -1.384 176.505 177.584 0.508 0.000 1.124 205 A CA -0.564 51.642 52.037 0.282 0.000 0.774 205 A CB 0.631 19.695 19.000 0.105 0.000 1.198 205 A HN 0.693 nan 8.150 nan 0.000 0.465 206 L N 1.173 122.667 121.223 0.450 0.000 2.371 206 L HA 0.721 5.061 4.340 -0.000 0.000 0.262 206 L C 1.050 178.100 176.870 0.301 0.000 1.006 206 L CA -0.328 54.737 54.840 0.376 0.000 0.818 206 L CB 2.140 44.395 42.059 0.327 0.000 1.354 206 L HN 1.237 nan 8.230 nan 0.000 0.415 207 G N 1.760 110.638 108.800 0.130 0.000 2.323 207 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 207 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 207 G C -0.497 174.508 174.900 0.175 0.000 1.040 207 G CA 0.649 45.801 45.100 0.086 0.000 0.942 207 G HN 0.532 nan 8.290 nan 0.000 0.506 208 F N -1.591 118.429 119.950 0.117 0.000 2.523 208 F HA 0.905 5.432 4.527 -0.000 0.000 0.329 208 F C -0.465 175.529 175.800 0.323 0.000 1.061 208 F CA -2.915 55.134 58.000 0.082 0.000 0.967 208 F CB 1.517 40.378 39.000 -0.231 0.000 1.218 208 F HN 0.270 nan 8.300 nan 0.000 0.480 209 Y N 2.566 123.132 120.300 0.443 0.000 2.474 209 Y HA 0.483 5.033 4.550 -0.000 0.000 0.326 209 Y C -3.047 173.130 175.900 0.462 0.000 1.160 209 Y CA -2.644 55.721 58.100 0.442 0.000 1.056 209 Y CB 2.102 40.755 38.460 0.323 0.000 1.330 209 Y HN 0.546 nan 8.280 nan 0.000 0.447 210 P HA 0.170 nan 4.420 nan 0.000 0.275 210 P C -0.060 177.367 177.300 0.211 0.000 1.270 210 P CA 0.597 63.489 63.100 -0.345 0.000 0.791 210 P CB 0.878 32.292 31.700 -0.476 0.000 1.089 211 A N -0.217 122.500 122.820 -0.171 0.000 2.066 211 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 211 A C 0.507 178.142 177.584 0.085 0.000 1.157 211 A CA 0.928 52.785 52.037 -0.300 0.000 0.670 211 A CB -1.376 16.842 19.000 -1.304 0.000 0.804 211 A HN 0.535 nan 8.150 nan 0.000 0.453 212 D N -0.694 119.716 120.400 0.017 0.000 2.493 212 D HA 0.459 5.098 4.640 -0.000 0.000 0.240 212 D C -0.322 176.046 176.300 0.114 0.000 1.142 212 D CA 1.028 55.039 54.000 0.019 0.000 0.872 212 D CB 0.770 41.541 40.800 -0.048 0.000 1.173 212 D HN 0.385 nan 8.370 nan 0.000 0.467 213 I N 0.515 121.105 120.570 0.032 0.000 2.961 213 I HA 0.295 4.464 4.170 -0.000 0.000 0.303 213 I C -1.523 174.573 176.117 -0.037 0.000 1.505 213 I CA -0.285 60.994 61.300 -0.035 0.000 0.964 213 I CB 2.178 39.936 38.000 -0.403 0.000 1.348 213 I HN 0.238 nan 8.210 nan 0.000 0.508 214 T N 5.580 120.132 114.554 -0.004 0.000 2.991 214 T HA 0.619 4.969 4.350 -0.000 0.000 0.303 214 T C -1.415 173.335 174.700 0.083 0.000 1.015 214 T CA -0.389 61.745 62.100 0.058 0.000 1.007 214 T CB 1.527 70.457 68.868 0.103 0.000 1.034 214 T HN 0.207 nan 8.240 nan 0.000 0.446 215 L N 3.557 124.795 121.223 0.024 0.000 2.346 215 L HA 0.858 5.198 4.340 -0.000 0.000 0.274 215 L C 0.375 177.244 176.870 -0.000 0.000 1.007 215 L CA -0.377 54.438 54.840 -0.042 0.000 0.818 215 L CB 1.762 43.777 42.059 -0.073 0.000 1.284 215 L HN 0.942 nan 8.230 nan 0.000 0.424 216 T N -1.982 112.528 114.554 -0.074 0.000 2.932 216 T HA 0.563 4.913 4.350 -0.000 0.000 0.318 216 T C -1.395 173.229 174.700 -0.128 0.000 1.265 216 T CA -0.735 61.367 62.100 0.004 0.000 1.036 216 T CB 0.861 69.804 68.868 0.125 0.000 1.209 216 T HN 0.318 nan 8.240 nan 0.000 0.484 217 W N 1.249 122.608 121.300 0.099 0.000 2.478 217 W HA 0.598 5.258 4.660 0.000 0.000 0.318 217 W C 0.104 176.700 176.519 0.129 0.000 1.062 217 W CA -0.518 56.901 57.345 0.123 0.000 1.210 217 W CB 1.855 31.401 29.460 0.143 0.000 1.325 217 W HN 0.632 nan 8.180 nan 0.000 0.496 218 Q N 3.070 123.097 119.800 0.378 0.000 2.340 218 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 218 Q C -1.344 174.742 176.000 0.143 0.000 1.031 218 Q CA -1.312 54.622 55.803 0.218 0.000 0.804 218 Q CB 2.636 31.444 28.738 0.117 0.000 1.286 218 Q HN 0.342 nan 8.270 nan 0.000 0.448 219 L N 4.143 125.369 121.223 0.006 0.000 2.384 219 L HA 0.411 4.751 4.340 -0.000 0.000 0.261 219 L C -1.150 175.637 176.870 -0.139 0.000 1.024 219 L CA 0.004 54.686 54.840 -0.263 0.000 0.899 219 L CB 0.292 42.139 42.059 -0.354 0.000 1.243 219 L HN 0.623 nan 8.230 nan 0.000 0.449 220 N N 4.030 122.665 118.700 -0.108 0.000 2.765 220 N HA -0.175 4.565 4.740 -0.000 0.000 0.254 220 N C 1.012 176.512 175.510 -0.018 0.000 1.094 220 N CA 1.032 54.049 53.050 -0.055 0.000 0.680 220 N CB -1.178 37.274 38.487 -0.059 0.000 0.902 220 N HN 1.163 nan 8.380 nan 0.000 0.557 221 G N 0.130 108.930 108.800 0.000 0.000 2.746 221 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.236 221 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.236 221 G C 0.033 174.951 174.900 0.031 0.000 1.172 221 G CA 1.226 46.337 45.100 0.018 0.000 0.736 221 G HN 0.870 nan 8.290 nan 0.000 0.519 222 E N 1.848 122.064 120.200 0.026 0.000 2.344 222 E HA 0.467 4.817 4.350 -0.000 0.000 0.270 222 E C -0.269 176.372 176.600 0.069 0.000 1.021 222 E CA -0.223 56.201 56.400 0.040 0.000 0.887 222 E CB 0.751 30.470 29.700 0.031 0.000 0.997 222 E HN 0.572 nan 8.360 nan 0.000 0.429 223 E N 2.774 123.021 120.200 0.079 0.000 2.289 223 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 223 E C -0.364 176.310 176.600 0.124 0.000 1.032 223 E CA -0.649 55.819 56.400 0.113 0.000 0.854 223 E CB 0.870 30.629 29.700 0.098 0.000 1.046 223 E HN 0.411 nan 8.360 nan 0.000 0.409 224 L N 4.075 125.406 121.223 0.180 0.000 2.375 224 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 224 L C 1.022 177.982 176.870 0.150 0.000 1.162 224 L CA 0.432 55.376 54.840 0.174 0.000 0.991 224 L CB -0.836 41.366 42.059 0.238 0.000 1.315 224 L HN 0.537 nan 8.230 nan 0.000 0.431 225 T N -0.706 113.910 114.554 0.104 0.000 3.268 225 T HA 0.387 4.737 4.350 -0.000 0.000 0.244 225 T C 0.277 175.015 174.700 0.065 0.000 0.915 225 T CA -0.464 61.686 62.100 0.083 0.000 0.935 225 T CB 0.181 69.084 68.868 0.060 0.000 1.110 225 T HN 0.389 nan 8.240 nan 0.000 0.573 226 Q N 0.495 120.337 119.800 0.070 0.000 2.443 226 Q HA 0.356 4.696 4.340 -0.000 0.000 0.258 226 Q C -1.043 174.985 176.000 0.046 0.000 0.967 226 Q CA -0.030 55.803 55.803 0.050 0.000 0.951 226 Q CB 1.142 29.905 28.738 0.042 0.000 1.459 226 Q HN 0.238 nan 8.270 nan 0.000 0.415 227 D N 0.713 121.132 120.400 0.031 0.000 3.070 227 D HA -0.202 4.438 4.640 -0.000 0.000 0.210 227 D C -0.486 175.822 176.300 0.014 0.000 1.103 227 D CA 1.453 55.462 54.000 0.014 0.000 0.980 227 D CB -0.850 39.952 40.800 0.003 0.000 1.100 227 D HN 0.600 nan 8.370 nan 0.000 0.423 228 M N 0.477 120.105 119.600 0.047 0.000 2.342 228 M HA 0.286 4.766 4.480 -0.000 0.000 0.332 228 M C -0.560 175.794 176.300 0.091 0.000 1.166 228 M CA -0.082 55.266 55.300 0.079 0.000 1.086 228 M CB 0.986 33.676 32.600 0.150 0.000 1.541 228 M HN -0.252 nan 8.290 nan 0.000 0.462 229 E N 4.387 124.672 120.200 0.143 0.000 2.145 229 E HA 0.446 4.796 4.350 -0.000 0.000 0.270 229 E C -0.970 175.746 176.600 0.194 0.000 0.906 229 E CA -0.235 56.276 56.400 0.185 0.000 0.761 229 E CB 1.748 31.624 29.700 0.293 0.000 1.116 229 E HN 0.746 nan 8.360 nan 0.000 0.408 230 L N 1.315 122.525 121.223 -0.022 0.000 2.849 230 L HA 0.660 5.000 4.340 -0.000 0.000 0.230 230 L C -0.201 176.302 176.870 -0.613 0.000 1.589 230 L CA -1.147 53.567 54.840 -0.209 0.000 1.664 230 L CB 1.054 43.036 42.059 -0.129 0.000 2.392 230 L HN 0.245 nan 8.230 nan 0.000 0.586 231 V N 0.436 120.021 119.914 -0.547 0.000 2.874 231 V HA 0.096 4.216 4.120 -0.000 0.000 0.251 231 V C -1.274 174.601 176.094 -0.366 0.000 1.750 231 V CA -0.847 61.085 62.300 -0.614 0.000 0.858 231 V CB 1.605 32.689 31.823 -1.232 0.000 1.228 231 V HN 0.633 nan 8.190 nan 0.000 0.487 232 E N 3.499 123.567 120.200 -0.220 0.000 2.608 232 E HA 0.089 4.439 4.350 -0.000 0.000 0.259 232 E C 0.588 177.130 176.600 -0.097 0.000 0.951 232 E CA 0.615 56.941 56.400 -0.124 0.000 0.945 232 E CB 0.552 30.205 29.700 -0.079 0.000 0.916 232 E HN 0.811 nan 8.360 nan 0.000 0.477 233 T N 4.521 119.055 114.554 -0.034 0.000 2.933 233 T HA 0.098 4.448 4.350 -0.000 0.000 0.306 233 T C 0.503 175.259 174.700 0.094 0.000 1.045 233 T CA 0.267 62.399 62.100 0.054 0.000 1.143 233 T CB 0.114 69.043 68.868 0.101 0.000 1.003 233 T HN 0.318 nan 8.240 nan 0.000 0.540 234 R N 2.967 123.550 120.500 0.139 0.000 2.795 234 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 234 R C -3.124 173.269 176.300 0.154 0.000 0.981 234 R CA -2.459 53.733 56.100 0.154 0.000 0.917 234 R CB 0.457 30.787 30.300 0.048 0.000 1.202 234 R HN 0.261 nan 8.270 nan 0.000 0.469 235 P HA 0.037 nan 4.420 nan 0.000 0.276 235 P C -0.222 176.912 177.300 -0.276 0.000 1.243 235 P CA -0.125 62.735 63.100 -0.400 0.000 0.768 235 P CB 1.516 33.041 31.700 -0.291 0.000 0.856 236 A N 3.521 126.124 122.820 -0.362 0.000 2.168 236 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 236 A C 1.737 179.216 177.584 -0.175 0.000 1.152 236 A CA 1.233 53.153 52.037 -0.195 0.000 0.716 236 A CB -1.221 17.669 19.000 -0.183 0.000 0.794 236 A HN 0.693 nan 8.150 nan 0.000 0.465 237 G N -0.010 108.644 108.800 -0.244 0.000 2.195 237 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 237 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 237 G C 0.505 175.306 174.900 -0.166 0.000 0.984 237 G CA 0.863 45.858 45.100 -0.175 0.000 0.633 237 G HN 0.808 nan 8.290 nan 0.000 0.525 238 D N -0.135 120.150 120.400 -0.193 0.000 2.398 238 D HA 0.418 5.058 4.640 -0.000 0.000 0.210 238 D C 1.729 177.913 176.300 -0.194 0.000 1.094 238 D CA 0.966 54.875 54.000 -0.152 0.000 0.839 238 D CB -0.147 40.585 40.800 -0.113 0.000 0.963 238 D HN 1.579 nan 8.370 nan 0.000 0.506 239 G N 0.329 108.947 108.800 -0.304 0.000 2.352 239 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.204 239 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.204 239 G C 0.600 175.217 174.900 -0.471 0.000 1.004 239 G CA 0.209 45.093 45.100 -0.359 0.000 0.648 239 G HN 0.727 nan 8.290 nan 0.000 0.491 240 T N -0.890 113.432 114.554 -0.386 0.000 2.810 240 T HA 0.752 5.102 4.350 -0.000 0.000 0.277 240 T C -0.010 174.281 174.700 -0.681 0.000 0.973 240 T CA -0.255 61.667 62.100 -0.296 0.000 0.949 240 T CB 1.678 70.465 68.868 -0.135 0.000 1.075 240 T HN 0.439 nan 8.240 nan 0.000 0.537 241 F N -0.457 119.176 119.950 -0.529 0.000 2.640 241 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 241 F C 0.156 175.326 175.800 -1.050 0.000 1.077 241 F CA -0.959 56.588 58.000 -0.755 0.000 0.965 241 F CB 2.384 40.915 39.000 -0.781 0.000 1.351 241 F HN 0.657 nan 8.300 nan 0.000 0.487 242 Q N 0.732 120.339 119.800 -0.321 0.000 2.501 242 Q HA 0.698 5.038 4.340 -0.000 0.000 0.288 242 Q C -1.593 174.538 176.000 0.218 0.000 1.051 242 Q CA -1.392 54.442 55.803 0.051 0.000 0.788 242 Q CB 3.843 32.688 28.738 0.179 0.000 1.469 242 Q HN 0.548 nan 8.270 nan 0.000 0.416 243 K N 0.804 121.379 120.400 0.291 0.000 2.660 243 K HA 0.431 4.751 4.320 -0.000 0.000 0.285 243 K C -2.108 174.499 176.600 0.011 0.000 0.997 243 K CA -0.598 55.722 56.287 0.054 0.000 0.861 243 K CB 1.797 34.379 32.500 0.136 0.000 1.469 243 K HN 0.817 nan 8.250 nan 0.000 0.395 244 W N 1.032 122.184 121.300 -0.247 0.000 3.296 244 W HA 0.782 5.442 4.660 0.000 0.000 0.314 244 W C -1.929 174.448 176.519 -0.237 0.000 1.238 244 W CA -0.986 56.108 57.345 -0.418 0.000 1.193 244 W CB 1.264 30.053 29.460 -1.118 0.000 1.383 244 W HN 0.716 nan 8.180 nan 0.000 0.545 245 A N 2.147 125.213 122.820 0.411 0.000 2.380 245 A HA 0.890 5.210 4.320 -0.000 0.000 0.315 245 A C -0.642 177.335 177.584 0.654 0.000 1.101 245 A CA -0.502 51.834 52.037 0.497 0.000 0.771 245 A CB 1.803 20.999 19.000 0.327 0.000 1.287 245 A HN 1.023 nan 8.150 nan 0.000 0.436 246 S N -0.515 115.479 115.700 0.489 0.000 2.579 246 S HA 0.842 5.312 4.470 -0.000 0.000 0.272 246 S C -0.710 173.778 174.600 -0.186 0.000 1.141 246 S CA -0.132 58.132 58.200 0.106 0.000 0.843 246 S CB 1.114 64.278 63.200 -0.060 0.000 1.122 246 S HN 2.085 nan 8.310 nan 0.000 0.468 247 V N -1.499 118.078 119.914 -0.562 0.000 3.114 247 V HA 0.878 4.998 4.120 -0.000 0.000 0.308 247 V C -0.355 175.431 176.094 -0.514 0.000 1.168 247 V CA -0.965 61.017 62.300 -0.530 0.000 1.015 247 V CB 1.352 32.737 31.823 -0.730 0.000 1.050 247 V HN 1.422 nan 8.190 nan 0.000 0.433 248 V N -0.007 119.680 119.914 -0.378 0.000 2.320 248 V HA 0.713 4.833 4.120 -0.000 0.000 0.265 248 V C -0.132 175.731 176.094 -0.386 0.000 1.048 248 V CA -0.401 61.703 62.300 -0.326 0.000 0.865 248 V CB 0.492 32.198 31.823 -0.195 0.000 1.043 248 V HN 0.690 nan 8.190 nan 0.000 0.474 249 V N 6.943 126.567 119.914 -0.484 0.000 2.370 249 V HA 0.399 4.519 4.120 -0.000 0.000 0.283 249 V C -2.164 173.796 176.094 -0.223 0.000 1.023 249 V CA -2.069 59.920 62.300 -0.519 0.000 0.857 249 V CB 1.814 33.132 31.823 -0.842 0.000 0.985 249 V HN 0.702 nan 8.190 nan 0.000 0.443 250 P HA -0.034 nan 4.420 nan 0.000 0.255 250 P C -0.122 177.192 177.300 0.024 0.000 1.173 250 P CA -0.100 62.991 63.100 -0.015 0.000 0.780 250 P CB 0.120 31.839 31.700 0.032 0.000 0.758 251 L N 4.282 125.522 121.223 0.029 0.000 2.667 251 L HA 0.043 4.383 4.340 -0.000 0.000 0.296 251 L C 1.514 178.439 176.870 0.093 0.000 1.252 251 L CA 2.215 57.106 54.840 0.085 0.000 0.891 251 L CB -1.152 40.958 42.059 0.085 0.000 1.141 251 L HN 0.800 nan 8.230 nan 0.000 0.501 252 G N 3.197 112.070 108.800 0.121 0.000 2.268 252 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.240 252 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.240 252 G C 0.743 175.716 174.900 0.122 0.000 1.010 252 G CA 0.297 45.459 45.100 0.103 0.000 0.618 252 G HN 0.578 nan 8.290 nan 0.000 0.516 253 K N 0.957 121.443 120.400 0.145 0.000 2.675 253 K HA 0.398 4.718 4.320 -0.000 0.000 0.213 253 K C 1.388 178.157 176.600 0.281 0.000 1.074 253 K CA 0.120 56.519 56.287 0.187 0.000 1.172 253 K CB 0.761 33.378 32.500 0.195 0.000 0.927 253 K HN 0.451 nan 8.250 nan 0.000 0.471 254 E N 0.917 121.274 120.200 0.263 0.000 2.023 254 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 254 E C 1.598 178.424 176.600 0.377 0.000 1.003 254 E CA 1.351 57.951 56.400 0.333 0.000 0.809 254 E CB 0.088 30.056 29.700 0.447 0.000 0.755 254 E HN 0.147 nan 8.360 nan 0.000 0.449 255 Q N 0.410 120.374 119.800 0.273 0.000 2.297 255 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 255 Q C 1.018 177.132 176.000 0.190 0.000 0.981 255 Q CA 0.942 56.874 55.803 0.215 0.000 0.876 255 Q CB -0.574 28.239 28.738 0.125 0.000 0.921 255 Q HN 0.278 nan 8.270 nan 0.000 0.446 256 N N -0.447 118.361 118.700 0.180 0.000 2.567 256 N HA -0.019 4.721 4.740 -0.000 0.000 0.195 256 N C -0.875 174.518 175.510 -0.195 0.000 1.242 256 N CA 0.317 53.359 53.050 -0.013 0.000 0.884 256 N CB 0.068 38.504 38.487 -0.085 0.000 1.007 256 N HN 0.213 nan 8.380 nan 0.000 0.450 257 Y N -0.959 119.451 120.300 0.184 0.000 2.373 257 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 257 Y C 0.045 176.197 175.900 0.421 0.000 0.979 257 Y CA -1.194 57.078 58.100 0.286 0.000 1.080 257 Y CB 1.765 40.352 38.460 0.211 0.000 1.190 257 Y HN -0.155 nan 8.280 nan 0.000 0.446 258 T N -0.776 114.085 114.554 0.511 0.000 2.903 258 T HA 0.699 5.049 4.350 -0.000 0.000 0.299 258 T C -0.847 173.842 174.700 -0.019 0.000 1.093 258 T CA -0.922 61.327 62.100 0.247 0.000 1.002 258 T CB 1.044 69.974 68.868 0.103 0.000 1.127 258 T HN 0.847 nan 8.240 nan 0.000 0.488 259 c N 2.590 120.919 118.600 -0.451 0.000 2.396 259 c HA 0.907 5.477 4.570 -0.000 0.000 0.321 259 c C 0.024 173.844 174.090 -0.450 0.000 1.233 259 c CA -1.067 54.832 56.329 -0.717 0.000 1.440 259 c CB 0.844 42.444 42.510 -1.518 0.000 2.110 259 c HN 1.133 nan 8.230 nan 0.000 0.473 260 R N 2.820 123.090 120.500 -0.384 0.000 2.500 260 R HA 0.744 5.084 4.340 -0.000 0.000 0.277 260 R C -1.157 174.814 176.300 -0.549 0.000 1.026 260 R CA -0.763 55.046 56.100 -0.486 0.000 1.058 260 R CB 0.730 30.640 30.300 -0.650 0.000 1.078 260 R HN 0.632 nan 8.270 nan 0.000 0.509 261 V N 3.209 122.792 119.914 -0.551 0.000 2.305 261 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 261 V C -1.030 174.848 176.094 -0.361 0.000 1.020 261 V CA -0.832 61.239 62.300 -0.382 0.000 0.811 261 V CB 0.201 31.877 31.823 -0.244 0.000 1.031 261 V HN 0.550 nan 8.190 nan 0.000 0.439 262 Y N 3.458 123.706 120.300 -0.087 0.000 2.336 262 Y HA 0.660 5.210 4.550 -0.000 0.000 0.335 262 Y C 0.304 176.189 175.900 -0.025 0.000 1.046 262 Y CA -0.133 57.933 58.100 -0.057 0.000 1.198 262 Y CB 0.818 39.241 38.460 -0.061 0.000 1.182 262 Y HN 0.734 nan 8.280 nan 0.000 0.502 263 H N 1.363 120.431 119.070 -0.002 0.000 3.087 263 H HA 0.174 4.730 4.556 -0.000 0.000 0.348 263 H C 0.468 175.776 175.328 -0.033 0.000 1.092 263 H CA -0.930 55.077 56.048 -0.068 0.000 1.285 263 H CB 1.315 30.985 29.762 -0.152 0.000 1.875 263 H HN 0.743 nan 8.280 nan 0.000 0.512 264 E N 2.552 122.407 120.200 -0.576 0.000 2.086 264 E HA -0.217 4.133 4.350 -0.000 0.000 0.205 264 E C 1.676 178.113 176.600 -0.271 0.000 1.027 264 E CA 1.508 57.679 56.400 -0.381 0.000 0.830 264 E CB -0.500 28.972 29.700 -0.381 0.000 0.751 264 E HN 0.677 nan 8.360 nan 0.000 0.456 265 G N 0.854 109.443 108.800 -0.350 0.000 2.653 265 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.212 265 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.212 265 G C 0.291 175.244 174.900 0.088 0.000 1.138 265 G CA -0.081 45.015 45.100 -0.007 0.000 0.782 265 G HN 0.053 nan 8.290 nan 0.000 0.535 266 L N 0.356 121.620 121.223 0.069 0.000 2.289 266 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 266 L C -1.034 175.854 176.870 0.031 0.000 1.049 266 L CA -2.175 52.709 54.840 0.073 0.000 0.804 266 L CB 1.894 44.001 42.059 0.080 0.000 1.195 266 L HN -0.145 nan 8.230 nan 0.000 0.428 267 P HA -0.143 nan 4.420 nan 0.000 0.213 267 P C -0.955 176.354 177.300 0.014 0.000 1.170 267 P CA 1.238 64.349 63.100 0.018 0.000 0.902 267 P CB 0.210 31.922 31.700 0.019 0.000 0.789 268 E N -2.450 117.758 120.200 0.012 0.000 2.383 268 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 268 E C -3.025 173.569 176.600 -0.009 0.000 0.918 268 E CA -2.828 53.578 56.400 0.010 0.000 0.764 268 E CB 0.779 30.483 29.700 0.006 0.000 1.252 268 E HN -0.199 nan 8.360 nan 0.000 0.449 269 P HA -0.029 nan 4.420 nan 0.000 0.264 269 P C -0.720 176.486 177.300 -0.157 0.000 1.179 269 P CA 0.246 63.265 63.100 -0.135 0.000 0.763 269 P CB 0.388 31.965 31.700 -0.206 0.000 0.806 270 L N 2.384 123.489 121.223 -0.197 0.000 2.375 270 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 270 L C 0.510 177.268 176.870 -0.186 0.000 1.107 270 L CA 0.008 54.761 54.840 -0.145 0.000 0.806 270 L CB 0.920 42.914 42.059 -0.109 0.000 1.146 270 L HN 0.314 nan 8.230 nan 0.000 0.447 271 T N 4.130 118.613 114.554 -0.119 0.000 2.809 271 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 271 T C -0.350 174.309 174.700 -0.068 0.000 0.992 271 T CA -0.423 61.610 62.100 -0.111 0.000 0.957 271 T CB 1.044 69.870 68.868 -0.070 0.000 0.942 271 T HN 0.261 nan 8.240 nan 0.000 0.439 272 L N 2.829 123.999 121.223 -0.089 0.000 2.341 272 L HA 0.775 5.115 4.340 -0.000 0.000 0.267 272 L C 0.072 176.969 176.870 0.045 0.000 1.009 272 L CA -1.024 53.803 54.840 -0.023 0.000 0.819 272 L CB 2.293 44.322 42.059 -0.050 0.000 1.323 272 L HN 0.395 nan 8.230 nan 0.000 0.425 273 R N 0.430 121.024 120.500 0.157 0.000 2.680 273 R HA 0.178 4.518 4.340 -0.000 0.000 0.269 273 R C -1.596 174.928 176.300 0.374 0.000 1.026 273 R CA -0.714 55.556 56.100 0.284 0.000 0.889 273 R CB 2.141 32.566 30.300 0.208 0.000 1.241 273 R HN 0.733 nan 8.270 nan 0.000 0.463 274 W N 4.089 125.523 121.300 0.223 0.000 2.347 274 W HA -0.003 4.657 4.660 -0.000 0.000 0.333 274 W C -0.894 175.689 176.519 0.106 0.000 1.383 274 W CA 0.372 57.822 57.345 0.176 0.000 1.283 274 W CB 0.577 30.148 29.460 0.184 0.000 1.253 274 W HN 0.514 nan 8.180 nan 0.000 0.563 275 E N 8.298 128.297 120.200 -0.334 0.000 2.267 275 E HA 0.168 4.518 4.350 -0.000 0.000 0.241 275 E C -1.651 174.070 176.600 -1.465 0.000 0.950 275 E CA -1.685 54.302 56.400 -0.689 0.000 0.776 275 E CB 0.838 30.388 29.700 -0.250 0.000 1.207 275 E HN 0.276 nan 8.360 nan 0.000 0.436 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.425 63.100 -1.126 0.000 0.800 276 P CB 0.000 31.291 31.700 -0.681 0.000 0.726