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 1fg2_1_G DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.827 177.300 -0.788 0.000 1.155 2 P CA 0.000 62.855 63.100 -0.408 0.000 0.800 2 P CB 0.000 31.566 31.700 -0.223 0.000 0.726 3 H N -0.146 118.882 119.070 -0.071 0.000 2.977 3 H HA 0.874 5.430 4.556 -0.000 0.000 0.350 3 H C -0.464 174.824 175.328 -0.066 0.000 1.238 3 H CA -0.633 55.350 56.048 -0.108 0.000 1.124 3 H CB 2.410 32.023 29.762 -0.249 0.000 1.866 3 H HN 0.533 nan 8.280 nan 0.000 0.550 4 S N 0.359 116.110 115.700 0.085 0.000 2.643 4 S HA 0.641 5.110 4.470 -0.000 0.000 0.270 4 S C -1.004 173.642 174.600 0.076 0.000 1.166 4 S CA -0.957 57.286 58.200 0.071 0.000 0.815 4 S CB 2.833 66.062 63.200 0.048 0.000 1.139 4 S HN 0.635 nan 8.310 nan 0.000 0.472 5 M N 1.038 120.713 119.600 0.125 0.000 2.421 5 M HA 0.658 5.138 4.480 -0.000 0.000 0.287 5 M C -2.039 174.420 176.300 0.264 0.000 1.183 5 M CA -0.324 55.082 55.300 0.178 0.000 0.916 5 M CB 1.845 34.590 32.600 0.242 0.000 1.701 5 M HN 0.848 nan 8.290 nan 0.000 0.470 6 R N 2.758 123.427 120.500 0.283 0.000 2.668 6 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 6 R C -2.237 174.285 176.300 0.370 0.000 1.019 6 R CA -0.595 55.740 56.100 0.392 0.000 0.894 6 R CB 2.063 32.558 30.300 0.325 0.000 1.228 6 R HN 0.791 nan 8.270 nan 0.000 0.460 7 Y N 1.361 121.980 120.300 0.532 0.000 2.327 7 Y HA 0.420 4.969 4.550 -0.000 0.000 0.325 7 Y C -0.566 175.707 175.900 0.621 0.000 0.999 7 Y CA -0.597 57.791 58.100 0.481 0.000 1.195 7 Y CB 1.408 40.063 38.460 0.326 0.000 1.132 7 Y HN 0.328 nan 8.280 nan 0.000 0.455 8 F N 2.896 123.045 119.950 0.331 0.000 2.361 8 F HA 0.385 4.911 4.527 -0.000 0.000 0.364 8 F C 0.263 176.167 175.800 0.174 0.000 1.120 8 F CA -1.451 56.697 58.000 0.246 0.000 1.102 8 F CB 0.823 39.989 39.000 0.277 0.000 1.183 8 F HN 0.410 nan 8.300 nan 0.000 0.476 9 E N 1.447 121.824 120.200 0.293 0.000 2.202 9 E HA 0.669 5.019 4.350 -0.000 0.000 0.272 9 E C -0.670 175.987 176.600 0.094 0.000 0.951 9 E CA -0.728 55.738 56.400 0.110 0.000 0.813 9 E CB 2.066 31.894 29.700 0.215 0.000 1.151 9 E HN 0.388 nan 8.360 nan 0.000 0.398 10 T N 0.821 115.291 114.554 -0.140 0.000 2.933 10 T HA 0.635 4.985 4.350 -0.000 0.000 0.305 10 T C -1.421 173.264 174.700 -0.025 0.000 1.092 10 T CA -0.737 61.377 62.100 0.024 0.000 1.008 10 T CB 1.625 70.517 68.868 0.040 0.000 1.102 10 T HN 0.486 nan 8.240 nan 0.000 0.469 11 A N 2.146 125.100 122.820 0.224 0.000 2.385 11 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 11 A C -0.472 177.262 177.584 0.250 0.000 1.094 11 A CA -0.775 51.429 52.037 0.279 0.000 0.729 11 A CB 0.787 20.103 19.000 0.527 0.000 1.194 11 A HN 1.047 nan 8.150 nan 0.000 0.442 12 V N 1.287 121.301 119.914 0.167 0.000 2.495 12 V HA 0.920 5.040 4.120 -0.000 0.000 0.298 12 V C -0.054 176.114 176.094 0.123 0.000 1.031 12 V CA -0.132 62.247 62.300 0.133 0.000 0.871 12 V CB 1.198 33.068 31.823 0.078 0.000 0.988 12 V HN 1.269 nan 8.190 nan 0.000 0.432 13 S N 5.019 120.798 115.700 0.132 0.000 2.501 13 S HA 0.845 5.315 4.470 -0.000 0.000 0.301 13 S C -0.488 174.158 174.600 0.077 0.000 1.096 13 S CA -1.006 57.266 58.200 0.121 0.000 1.063 13 S CB 1.831 65.133 63.200 0.170 0.000 1.042 13 S HN 0.945 nan 8.310 nan 0.000 0.494 14 R N 0.932 121.465 120.500 0.055 0.000 2.771 14 R HA 0.544 4.884 4.340 -0.000 0.000 0.274 14 R C -3.183 173.132 176.300 0.026 0.000 0.987 14 R CA -2.378 53.734 56.100 0.020 0.000 0.908 14 R CB 1.329 31.634 30.300 0.008 0.000 1.213 14 R HN 0.393 nan 8.270 nan 0.000 0.468 15 P HA -0.025 nan 4.420 nan 0.000 0.264 15 P C 0.495 177.803 177.300 0.015 0.000 1.183 15 P CA 0.933 64.043 63.100 0.015 0.000 0.763 15 P CB 0.465 32.166 31.700 0.002 0.000 0.807 16 G N 2.231 111.042 108.800 0.018 0.000 2.212 16 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 16 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 16 G C 0.536 175.445 174.900 0.015 0.000 1.002 16 G CA 0.316 45.425 45.100 0.014 0.000 0.729 16 G HN 0.548 nan 8.290 nan 0.000 0.517 17 L N -1.285 119.950 121.223 0.021 0.000 2.513 17 L HA 0.366 4.705 4.340 -0.000 0.000 0.222 17 L C 1.797 178.683 176.870 0.026 0.000 1.096 17 L CA 1.862 56.715 54.840 0.022 0.000 0.857 17 L CB -0.058 42.017 42.059 0.027 0.000 1.026 17 L HN 0.249 nan 8.230 nan 0.000 0.469 18 E N -0.499 119.718 120.200 0.028 0.000 4.052 18 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 18 E C 0.320 176.940 176.600 0.034 0.000 1.231 18 E CA 1.989 58.405 56.400 0.027 0.000 2.254 18 E CB -1.053 28.659 29.700 0.020 0.000 1.844 18 E HN 0.398 nan 8.360 nan 0.000 0.340 19 E N 2.383 122.605 120.200 0.037 0.000 2.204 19 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 19 E C -2.114 174.525 176.600 0.064 0.000 0.974 19 E CA -1.720 54.708 56.400 0.048 0.000 0.815 19 E CB 1.234 30.960 29.700 0.045 0.000 1.119 19 E HN 0.153 nan 8.360 nan 0.000 0.393 20 P HA 0.166 nan 4.420 nan 0.000 0.274 20 P C -0.349 177.023 177.300 0.120 0.000 1.231 20 P CA -0.358 62.808 63.100 0.110 0.000 0.790 20 P CB 1.121 32.907 31.700 0.143 0.000 0.951 21 R N 1.905 122.475 120.500 0.116 0.000 2.312 21 R HA 0.287 4.626 4.340 -0.000 0.000 0.311 21 R C -1.277 175.118 176.300 0.159 0.000 1.004 21 R CA -0.617 55.550 56.100 0.112 0.000 0.902 21 R CB 0.335 30.670 30.300 0.059 0.000 1.073 21 R HN 0.505 nan 8.270 nan 0.000 0.457 22 Y N 5.595 125.919 120.300 0.039 0.000 2.335 22 Y HA 0.457 5.007 4.550 -0.000 0.000 0.338 22 Y C -1.380 174.549 175.900 0.049 0.000 0.977 22 Y CA -0.981 57.119 58.100 0.000 0.000 1.114 22 Y CB 0.865 39.322 38.460 -0.005 0.000 1.182 22 Y HN 0.485 nan 8.280 nan 0.000 0.463 23 I N 4.837 125.015 120.570 -0.653 0.000 2.498 23 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 23 I C -0.626 175.109 176.117 -0.636 0.000 1.032 23 I CA -0.455 60.555 61.300 -0.482 0.000 1.073 23 I CB 2.070 39.946 38.000 -0.206 0.000 1.251 23 I HN 0.530 nan 8.210 nan 0.000 0.426 24 S N 5.165 120.604 115.700 -0.434 0.000 2.532 24 S HA 0.877 5.346 4.470 -0.000 0.000 0.299 24 S C -1.115 173.486 174.600 0.002 0.000 1.105 24 S CA -0.439 57.640 58.200 -0.201 0.000 1.018 24 S CB 1.089 64.202 63.200 -0.145 0.000 1.021 24 S HN 0.336 nan 8.310 nan 0.000 0.483 25 V N 3.744 123.699 119.914 0.068 0.000 2.588 25 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 25 V C 0.717 176.653 176.094 -0.263 0.000 1.042 25 V CA -0.581 61.646 62.300 -0.121 0.000 0.877 25 V CB 1.678 33.384 31.823 -0.195 0.000 0.996 25 V HN 0.977 nan 8.190 nan 0.000 0.425 26 G N 2.727 111.190 108.800 -0.561 0.000 2.400 26 G HA2 0.714 4.674 3.960 -0.000 0.000 0.333 26 G HA3 0.714 4.674 3.960 -0.000 0.000 0.333 26 G C -1.780 172.858 174.900 -0.436 0.000 1.143 26 G CA -0.368 44.259 45.100 -0.788 0.000 0.914 26 G HN 0.487 nan 8.290 nan 0.000 0.480 27 Y N -0.095 120.217 120.300 0.020 0.000 2.492 27 Y HA 0.534 5.084 4.550 -0.000 0.000 0.346 27 Y C -0.263 175.602 175.900 -0.057 0.000 0.997 27 Y CA -0.989 57.155 58.100 0.073 0.000 1.025 27 Y CB 2.758 41.143 38.460 -0.125 0.000 1.263 27 Y HN 0.365 nan 8.280 nan 0.000 0.454 28 V N 2.878 122.799 119.914 0.012 0.000 2.444 28 V HA 0.273 4.393 4.120 -0.000 0.000 0.294 28 V C -0.722 175.399 176.094 0.044 0.000 1.022 28 V CA -1.111 61.121 62.300 -0.113 0.000 0.850 28 V CB 1.405 33.036 31.823 -0.321 0.000 0.992 28 V HN 0.927 nan 8.190 nan 0.000 0.426 29 D N 4.472 124.906 120.400 0.056 0.000 2.708 29 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 29 D C 0.781 177.151 176.300 0.116 0.000 1.146 29 D CA 1.106 55.160 54.000 0.089 0.000 0.662 29 D CB -0.830 40.046 40.800 0.127 0.000 1.059 29 D HN 0.861 nan 8.370 nan 0.000 0.428 30 N N -1.458 117.294 118.700 0.086 0.000 2.741 30 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 30 N C -0.322 175.320 175.510 0.220 0.000 1.112 30 N CA 1.204 54.286 53.050 0.053 0.000 0.750 30 N CB -0.649 37.833 38.487 -0.007 0.000 1.119 30 N HN 0.557 nan 8.380 nan 0.000 0.561 31 K N 1.122 121.708 120.400 0.311 0.000 2.323 31 K HA 0.244 4.564 4.320 -0.000 0.000 0.259 31 K C 0.084 176.889 176.600 0.342 0.000 0.947 31 K CA -0.525 55.963 56.287 0.335 0.000 0.819 31 K CB 2.126 34.786 32.500 0.268 0.000 1.109 31 K HN 0.117 nan 8.250 nan 0.000 0.429 32 E N 2.395 122.739 120.200 0.239 0.000 2.529 32 E HA -0.102 4.248 4.350 -0.000 0.000 0.259 32 E C -0.164 176.464 176.600 0.046 0.000 0.966 32 E CA 0.321 56.645 56.400 -0.126 0.000 0.937 32 E CB 0.312 29.900 29.700 -0.186 0.000 0.923 32 E HN 0.549 nan 8.360 nan 0.000 0.468 33 F N 3.985 123.770 119.950 -0.275 0.000 2.876 33 F HA 0.258 4.785 4.527 -0.000 0.000 0.344 33 F C -0.689 174.959 175.800 -0.252 0.000 1.029 33 F CA -0.012 57.829 58.000 -0.264 0.000 1.154 33 F CB 0.259 39.134 39.000 -0.209 0.000 1.040 33 F HN 0.178 nan 8.300 nan 0.000 0.576 34 V N -0.519 118.965 119.914 -0.717 0.000 3.188 34 V HA 0.768 4.888 4.120 -0.000 0.000 0.305 34 V C -1.120 174.876 176.094 -0.164 0.000 1.232 34 V CA -1.133 60.893 62.300 -0.457 0.000 1.043 34 V CB 1.933 33.343 31.823 -0.687 0.000 1.068 34 V HN 0.486 nan 8.190 nan 0.000 0.439 35 R N 1.385 121.968 120.500 0.140 0.000 2.604 35 R HA 0.679 5.019 4.340 -0.000 0.000 0.261 35 R C -2.646 173.676 176.300 0.037 0.000 1.080 35 R CA -0.484 55.657 56.100 0.067 0.000 0.917 35 R CB 2.257 32.505 30.300 -0.087 0.000 1.252 35 R HN 0.996 nan 8.270 nan 0.000 0.456 36 F N 3.007 122.731 119.950 -0.376 0.000 2.569 36 F HA 0.522 5.049 4.527 -0.000 0.000 0.312 36 F C -1.645 173.950 175.800 -0.342 0.000 1.109 36 F CA -0.649 57.052 58.000 -0.499 0.000 0.919 36 F CB 2.142 40.512 39.000 -1.051 0.000 1.211 36 F HN 0.454 nan 8.300 nan 0.000 0.446 37 D N 2.843 122.716 120.400 -0.878 0.000 2.602 37 D HA 0.140 4.779 4.640 -0.000 0.000 0.245 37 D C 0.509 176.434 176.300 -0.624 0.000 1.325 37 D CA 0.169 53.860 54.000 -0.515 0.000 0.952 37 D CB 2.083 42.694 40.800 -0.315 0.000 1.317 37 D HN 0.610 nan 8.370 nan 0.000 0.577 38 S N 2.488 118.047 115.700 -0.235 0.000 2.465 38 S HA -0.196 4.274 4.470 -0.000 0.000 0.241 38 S C 1.124 175.665 174.600 -0.099 0.000 1.000 38 S CA 1.019 59.185 58.200 -0.058 0.000 0.964 38 S CB 0.103 63.438 63.200 0.226 0.000 0.763 38 S HN 0.354 nan 8.310 nan 0.000 0.512 39 D N 2.031 122.361 120.400 -0.117 0.000 2.317 39 D HA 0.363 5.003 4.640 -0.000 0.000 0.211 39 D C 1.087 177.317 176.300 -0.116 0.000 0.966 39 D CA 0.738 54.685 54.000 -0.088 0.000 0.876 39 D CB -0.294 40.463 40.800 -0.071 0.000 0.927 39 D HN 0.654 nan 8.370 nan 0.000 0.519 40 A N 0.472 123.181 122.820 -0.185 0.000 2.455 40 A HA -0.029 4.291 4.320 -0.000 0.000 0.244 40 A C 1.500 179.007 177.584 -0.128 0.000 1.099 40 A CA 0.073 52.005 52.037 -0.175 0.000 0.786 40 A CB 0.195 19.044 19.000 -0.251 0.000 1.051 40 A HN 0.179 nan 8.150 nan 0.000 0.508 41 E N -0.338 119.800 120.200 -0.103 0.000 2.107 41 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 41 E C 0.132 176.690 176.600 -0.069 0.000 0.982 41 E CA 1.097 57.454 56.400 -0.072 0.000 0.809 41 E CB 0.045 29.709 29.700 -0.060 0.000 0.756 41 E HN 0.659 nan 8.360 nan 0.000 0.459 42 N N 0.875 119.522 118.700 -0.087 0.000 2.851 42 N HA 0.223 4.963 4.740 -0.000 0.000 0.248 42 N C -2.820 172.623 175.510 -0.112 0.000 1.221 42 N CA -2.058 50.950 53.050 -0.070 0.000 0.847 42 N CB 1.312 39.767 38.487 -0.053 0.000 1.150 42 N HN -0.132 nan 8.380 nan 0.000 0.507 43 P HA 0.084 nan 4.420 nan 0.000 0.258 43 P C -0.827 176.408 177.300 -0.108 0.000 1.187 43 P CA 0.567 63.493 63.100 -0.289 0.000 0.767 43 P CB 0.377 31.991 31.700 -0.143 0.000 0.770 44 R N 1.956 122.324 120.500 -0.220 0.000 2.709 44 R HA 0.277 4.616 4.340 -0.000 0.000 0.270 44 R C -1.224 175.200 176.300 0.207 0.000 1.038 44 R CA -0.870 55.343 56.100 0.188 0.000 0.872 44 R CB 0.678 31.054 30.300 0.128 0.000 1.259 44 R HN 0.236 nan 8.270 nan 0.000 0.473 45 Y N 1.764 122.316 120.300 0.421 0.000 2.442 45 Y HA 0.090 4.640 4.550 -0.000 0.000 0.330 45 Y C 0.422 176.408 175.900 0.144 0.000 1.129 45 Y CA 0.703 59.015 58.100 0.354 0.000 1.365 45 Y CB 0.730 39.437 38.460 0.411 0.000 1.233 45 Y HN 0.219 nan 8.280 nan 0.000 0.529 46 E N 5.905 126.188 120.200 0.138 0.000 2.207 46 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 46 E C -2.665 173.769 176.600 -0.276 0.000 0.927 46 E CA -2.452 53.810 56.400 -0.230 0.000 0.799 46 E CB 1.364 30.941 29.700 -0.205 0.000 1.172 46 E HN 0.326 nan 8.360 nan 0.000 0.404 47 P HA 0.177 nan 4.420 nan 0.000 0.271 47 P C 0.434 177.590 177.300 -0.240 0.000 1.216 47 P CA -0.070 62.835 63.100 -0.325 0.000 0.771 47 P CB 0.771 32.231 31.700 -0.399 0.000 0.864 48 R N 1.462 121.834 120.500 -0.214 0.000 2.446 48 R HA 0.427 4.767 4.340 -0.000 0.000 0.254 48 R C 0.131 176.330 176.300 -0.168 0.000 0.918 48 R CA 0.015 56.008 56.100 -0.179 0.000 1.069 48 R CB 0.837 31.035 30.300 -0.170 0.000 1.194 48 R HN 0.482 nan 8.270 nan 0.000 0.534 49 A N 1.253 123.914 122.820 -0.266 0.000 2.454 49 A HA 0.545 4.865 4.320 -0.000 0.000 0.302 49 A C -2.031 175.357 177.584 -0.327 0.000 1.079 49 A CA -1.347 50.518 52.037 -0.287 0.000 0.731 49 A CB 1.779 20.502 19.000 -0.462 0.000 1.299 49 A HN -0.175 nan 8.150 nan 0.000 0.413 50 P HA -0.160 nan 4.420 nan 0.000 0.215 50 P C 1.485 178.769 177.300 -0.027 0.000 1.157 50 P CA 1.730 64.799 63.100 -0.052 0.000 0.868 50 P CB -0.288 31.441 31.700 0.048 0.000 0.788 51 W N -0.752 120.588 121.300 0.067 0.000 2.436 51 W HA -0.063 4.596 4.660 -0.000 0.000 0.261 51 W C 1.150 177.739 176.519 0.116 0.000 1.222 51 W CA 0.306 57.700 57.345 0.081 0.000 1.191 51 W CB -1.569 27.935 29.460 0.073 0.000 1.132 51 W HN -0.099 nan 8.180 nan 0.000 0.596 52 M N 1.188 120.525 119.600 -0.437 0.000 2.541 52 M HA -0.006 4.473 4.480 -0.000 0.000 0.252 52 M C 1.399 177.753 176.300 0.090 0.000 1.125 52 M CA 0.912 56.037 55.300 -0.292 0.000 1.091 52 M CB -0.786 31.522 32.600 -0.487 0.000 1.420 52 M HN 0.083 nan 8.290 nan 0.000 0.486 53 E N -0.016 120.217 120.200 0.055 0.000 2.515 53 E HA -0.165 4.185 4.350 -0.000 0.000 0.201 53 E C 1.779 178.484 176.600 0.173 0.000 1.071 53 E CA 0.458 56.924 56.400 0.110 0.000 0.880 53 E CB 0.095 29.804 29.700 0.015 0.000 0.828 53 E HN 0.574 nan 8.360 nan 0.000 0.540 54 Q N 0.643 120.546 119.800 0.172 0.000 2.016 54 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 54 Q C 0.328 176.421 176.000 0.156 0.000 0.978 54 Q CA 0.642 56.542 55.803 0.161 0.000 0.833 54 Q CB -0.039 28.806 28.738 0.180 0.000 0.895 54 Q HN 0.210 nan 8.270 nan 0.000 0.427 55 E N 1.255 121.517 120.200 0.104 0.000 2.708 55 E HA -0.021 4.329 4.350 -0.000 0.000 0.260 55 E C 0.179 176.896 176.600 0.195 0.000 0.937 55 E CA 0.531 56.903 56.400 -0.047 0.000 0.953 55 E CB 0.160 29.420 29.700 -0.734 0.000 0.915 55 E HN 0.269 nan 8.360 nan 0.000 0.487 56 G N 3.322 112.219 108.800 0.163 0.000 2.543 56 G HA2 0.230 4.189 3.960 -0.000 0.000 0.290 56 G HA3 0.230 4.189 3.960 -0.000 0.000 0.290 56 G C -1.532 173.566 174.900 0.330 0.000 1.310 56 G CA -1.032 44.213 45.100 0.242 0.000 1.025 56 G HN 0.268 nan 8.290 nan 0.000 0.502 57 P HA -0.188 nan 4.420 nan 0.000 0.217 57 P C 1.558 179.010 177.300 0.253 0.000 1.162 57 P CA 1.744 65.026 63.100 0.303 0.000 0.901 57 P CB 0.192 32.006 31.700 0.191 0.000 0.793 58 E N -2.036 118.270 120.200 0.177 0.000 2.204 58 E HA -0.241 4.108 4.350 -0.000 0.000 0.195 58 E C 1.958 178.612 176.600 0.090 0.000 0.990 58 E CA 0.671 57.146 56.400 0.125 0.000 0.821 58 E CB -0.465 29.298 29.700 0.105 0.000 0.750 58 E HN 0.243 nan 8.360 nan 0.000 0.477 59 Y N -0.428 119.829 120.300 -0.073 0.000 2.114 59 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 59 Y C 1.573 177.264 175.900 -0.347 0.000 1.143 59 Y CA 2.147 60.083 58.100 -0.274 0.000 1.135 59 Y CB -0.621 37.569 38.460 -0.449 0.000 0.980 59 Y HN 0.097 nan 8.280 nan 0.000 0.499 60 W N 0.584 122.026 121.300 0.236 0.000 2.363 60 W HA -0.130 4.530 4.660 -0.000 0.000 0.296 60 W C 2.427 178.969 176.519 0.038 0.000 1.212 60 W CA 1.207 58.624 57.345 0.120 0.000 1.260 60 W CB -0.467 29.099 29.460 0.178 0.000 1.131 60 W HN 0.138 nan 8.180 nan 0.000 0.530 61 E N 0.905 121.231 120.200 0.210 0.000 2.051 61 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 61 E C 2.189 178.814 176.600 0.042 0.000 0.991 61 E CA 1.530 58.009 56.400 0.132 0.000 0.799 61 E CB -0.191 29.575 29.700 0.108 0.000 0.748 61 E HN 0.034 nan 8.360 nan 0.000 0.449 62 R N 0.443 120.910 120.500 -0.055 0.000 2.061 62 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 62 R C 2.191 178.394 176.300 -0.161 0.000 1.140 62 R CA 1.333 57.362 56.100 -0.119 0.000 0.940 62 R CB -0.818 29.372 30.300 -0.183 0.000 0.839 62 R HN 0.266 nan 8.270 nan 0.000 0.429 63 E N 0.476 120.484 120.200 -0.321 0.000 2.114 63 E HA -0.161 4.188 4.350 -0.000 0.000 0.199 63 E C 1.983 178.644 176.600 0.102 0.000 1.008 63 E CA 1.631 57.852 56.400 -0.299 0.000 0.810 63 E CB -0.448 28.848 29.700 -0.672 0.000 0.739 63 E HN 0.332 nan 8.360 nan 0.000 0.456 64 T N 1.582 116.249 114.554 0.190 0.000 2.746 64 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 64 T C 1.786 176.524 174.700 0.064 0.000 1.039 64 T CA 1.088 63.335 62.100 0.245 0.000 1.142 64 T CB -0.051 68.987 68.868 0.283 0.000 0.866 64 T HN 0.071 nan 8.240 nan 0.000 0.444 65 Q N 0.765 120.581 119.800 0.027 0.000 2.167 65 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 65 Q C 2.259 178.220 176.000 -0.066 0.000 0.970 65 Q CA 1.195 56.989 55.803 -0.015 0.000 0.855 65 Q CB -0.259 28.471 28.738 -0.012 0.000 0.911 65 Q HN 0.493 nan 8.270 nan 0.000 0.438 66 K N 0.180 120.530 120.400 -0.082 0.000 2.025 66 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 66 K C 2.015 178.524 176.600 -0.152 0.000 1.049 66 K CA 1.087 57.308 56.287 -0.111 0.000 0.933 66 K CB -0.059 32.360 32.500 -0.134 0.000 0.714 66 K HN 0.121 nan 8.250 nan 0.000 0.438 67 A N 1.658 124.364 122.820 -0.190 0.000 1.892 67 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 67 A C 1.918 179.159 177.584 -0.571 0.000 1.188 67 A CA 1.964 53.703 52.037 -0.496 0.000 0.631 67 A CB -0.478 17.800 19.000 -1.202 0.000 0.822 67 A HN 0.322 nan 8.150 nan 0.000 0.447 68 K N -0.995 119.187 120.400 -0.365 0.000 2.209 68 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 68 K C 2.043 178.540 176.600 -0.172 0.000 1.048 68 K CA 0.915 57.081 56.287 -0.202 0.000 0.940 68 K CB -0.346 32.125 32.500 -0.048 0.000 0.729 68 K HN 0.512 nan 8.250 nan 0.000 0.451 69 G N 0.808 109.517 108.800 -0.151 0.000 2.394 69 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 69 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 69 G C 1.382 176.238 174.900 -0.073 0.000 1.165 69 G CA 0.173 45.224 45.100 -0.082 0.000 0.784 69 G HN 0.137 nan 8.290 nan 0.000 0.535 70 Q N 0.371 120.060 119.800 -0.184 0.000 2.096 70 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 70 Q C 2.321 178.140 176.000 -0.302 0.000 0.982 70 Q CA 1.594 57.307 55.803 -0.151 0.000 0.850 70 Q CB -0.480 28.120 28.738 -0.230 0.000 0.901 70 Q HN 0.781 nan 8.270 nan 0.000 0.422 71 E N 0.324 120.047 120.200 -0.795 0.000 2.049 71 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 71 E C 1.931 178.467 176.600 -0.107 0.000 1.007 71 E CA 1.209 57.204 56.400 -0.675 0.000 0.809 71 E CB 0.175 29.625 29.700 -0.416 0.000 0.749 71 E HN 0.198 nan 8.360 nan 0.000 0.450 72 Q N -0.304 119.472 119.800 -0.040 0.000 2.096 72 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 72 Q C 1.746 177.818 176.000 0.119 0.000 0.982 72 Q CA 1.563 57.390 55.803 0.039 0.000 0.850 72 Q CB -0.689 28.063 28.738 0.025 0.000 0.901 72 Q HN 0.525 nan 8.270 nan 0.000 0.422 73 W N 0.404 121.711 121.300 0.012 0.000 2.333 73 W HA -0.231 4.429 4.660 -0.000 0.000 0.316 73 W C 1.774 178.347 176.519 0.090 0.000 1.215 73 W CA 1.478 58.851 57.345 0.046 0.000 1.278 73 W CB -0.453 29.053 29.460 0.076 0.000 1.154 73 W HN 0.062 nan 8.180 nan 0.000 0.486 74 F N 0.332 120.463 119.950 0.301 0.000 2.171 74 F HA -0.118 4.408 4.527 -0.000 0.000 0.300 74 F C 2.689 178.490 175.800 0.002 0.000 1.090 74 F CA 2.086 60.212 58.000 0.210 0.000 1.293 74 F CB -1.225 37.981 39.000 0.343 0.000 1.013 74 F HN -0.142 nan 8.300 nan 0.000 0.486 75 R N 0.357 120.970 120.500 0.188 0.000 2.083 75 R HA -0.147 4.192 4.340 -0.000 0.000 0.237 75 R C 2.031 178.298 176.300 -0.055 0.000 1.137 75 R CA 1.881 58.022 56.100 0.069 0.000 0.951 75 R CB -0.615 29.716 30.300 0.052 0.000 0.851 75 R HN 0.176 nan 8.270 nan 0.000 0.434 76 V N 0.400 120.234 119.914 -0.133 0.000 2.548 76 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 76 V C 2.230 178.111 176.094 -0.355 0.000 1.055 76 V CA 1.836 63.998 62.300 -0.229 0.000 1.065 76 V CB 0.004 31.678 31.823 -0.248 0.000 0.681 76 V HN 0.369 nan 8.190 nan 0.000 0.462 77 S N 0.037 115.443 115.700 -0.490 0.000 2.355 77 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 77 S C 1.895 176.225 174.600 -0.450 0.000 1.031 77 S CA 1.026 58.863 58.200 -0.606 0.000 0.993 77 S CB -0.322 62.342 63.200 -0.894 0.000 0.859 77 S HN 0.336 nan 8.310 nan 0.000 0.453 78 L N 1.952 123.019 121.223 -0.260 0.000 2.081 78 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 78 L C 2.360 179.094 176.870 -0.227 0.000 1.080 78 L CA 1.579 56.325 54.840 -0.155 0.000 0.754 78 L CB -0.858 41.217 42.059 0.027 0.000 0.893 78 L HN 0.232 nan 8.230 nan 0.000 0.433 79 R N -0.788 119.573 120.500 -0.232 0.000 2.075 79 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 79 R C 1.988 178.076 176.300 -0.353 0.000 1.126 79 R CA 1.359 57.320 56.100 -0.233 0.000 0.963 79 R CB 0.015 30.204 30.300 -0.185 0.000 0.858 79 R HN 0.441 nan 8.270 nan 0.000 0.435 80 N N 0.726 119.132 118.700 -0.489 0.000 2.171 80 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 80 N C 1.924 176.787 175.510 -1.077 0.000 1.021 80 N CA 1.004 53.588 53.050 -0.776 0.000 0.854 80 N CB -0.242 37.738 38.487 -0.844 0.000 0.994 80 N HN 0.220 nan 8.380 nan 0.000 0.426 81 L N 0.484 121.191 121.223 -0.859 0.000 2.079 81 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 81 L C 2.213 178.886 176.870 -0.329 0.000 1.081 81 L CA 0.590 55.006 54.840 -0.707 0.000 0.752 81 L CB -0.420 41.000 42.059 -1.065 0.000 0.896 81 L HN 0.107 nan 8.230 nan 0.000 0.433 82 L N 0.125 121.162 121.223 -0.310 0.000 2.043 82 L HA -0.159 4.180 4.340 -0.000 0.000 0.212 82 L C 2.339 179.141 176.870 -0.114 0.000 1.075 82 L CA 2.235 56.963 54.840 -0.188 0.000 0.752 82 L CB -1.166 40.761 42.059 -0.220 0.000 0.891 82 L HN 0.202 nan 8.230 nan 0.000 0.432 83 G N -2.638 106.038 108.800 -0.207 0.000 2.408 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 83 G C 1.308 176.196 174.900 -0.020 0.000 1.156 83 G CA 0.424 45.451 45.100 -0.121 0.000 0.793 83 G HN 0.355 nan 8.290 nan 0.000 0.535 84 Y N -0.031 120.172 120.300 -0.161 0.000 2.224 84 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 84 Y C 2.068 177.775 175.900 -0.321 0.000 1.146 84 Y CA 0.022 57.958 58.100 -0.273 0.000 1.182 84 Y CB -0.764 37.457 38.460 -0.399 0.000 0.983 84 Y HN 0.296 nan 8.280 nan 0.000 0.524 85 Y N -0.327 120.046 120.300 0.121 0.000 2.466 85 Y HA 0.107 4.656 4.550 -0.000 0.000 0.272 85 Y C 1.016 176.958 175.900 0.071 0.000 1.169 85 Y CA -0.064 58.103 58.100 0.112 0.000 1.285 85 Y CB -0.313 38.248 38.460 0.169 0.000 1.078 85 Y HN 0.096 nan 8.280 nan 0.000 0.523 86 N N 1.448 120.230 118.700 0.137 0.000 2.740 86 N HA -0.237 4.502 4.740 -0.000 0.000 0.248 86 N C -1.068 174.501 175.510 0.099 0.000 1.062 86 N CA 0.549 53.651 53.050 0.086 0.000 0.704 86 N CB -1.136 37.394 38.487 0.073 0.000 0.968 86 N HN 0.476 nan 8.380 nan 0.000 0.547 87 Q N 0.168 120.029 119.800 0.102 0.000 2.256 87 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 87 Q C 0.230 176.264 176.000 0.057 0.000 0.916 87 Q CA -0.477 55.385 55.803 0.098 0.000 0.932 87 Q CB 1.189 29.990 28.738 0.105 0.000 1.207 87 Q HN 0.274 nan 8.270 nan 0.000 0.426 88 S N 0.852 116.593 115.700 0.069 0.000 2.640 88 S HA 0.459 4.928 4.470 -0.000 0.000 0.262 88 S C 0.064 174.705 174.600 0.068 0.000 1.232 88 S CA -0.667 57.563 58.200 0.050 0.000 0.988 88 S CB 0.612 63.839 63.200 0.045 0.000 1.034 88 S HN 0.740 nan 8.310 nan 0.000 0.569 89 A N -0.524 122.327 122.820 0.052 0.000 2.257 89 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 89 A C 1.069 178.700 177.584 0.077 0.000 1.095 89 A CA 0.014 52.090 52.037 0.066 0.000 0.836 89 A CB -0.612 18.410 19.000 0.036 0.000 1.111 89 A HN 1.832 nan 8.150 nan 0.000 0.497 90 G N -1.104 107.746 108.800 0.083 0.000 2.164 90 G HA2 0.314 4.274 3.960 -0.000 0.000 0.212 90 G HA3 0.314 4.274 3.960 -0.000 0.000 0.212 90 G C 0.445 175.370 174.900 0.043 0.000 1.031 90 G CA 0.340 45.473 45.100 0.054 0.000 0.730 90 G HN 2.008 nan 8.290 nan 0.000 0.501 91 G N -1.171 107.668 108.800 0.065 0.000 2.733 91 G HA2 0.755 4.715 3.960 -0.000 0.000 0.288 91 G HA3 0.755 4.715 3.960 -0.000 0.000 0.288 91 G C -0.473 174.264 174.900 -0.271 0.000 1.373 91 G CA 0.182 45.227 45.100 -0.092 0.000 0.895 91 G HN 0.846 nan 8.290 nan 0.000 0.479 92 S N 0.324 115.750 115.700 -0.455 0.000 2.480 92 S HA 0.637 5.107 4.470 -0.000 0.000 0.286 92 S C -0.839 173.329 174.600 -0.721 0.000 1.180 92 S CA -0.566 57.403 58.200 -0.384 0.000 1.075 92 S CB 0.710 63.785 63.200 -0.207 0.000 0.996 92 S HN 0.508 nan 8.310 nan 0.000 0.487 93 H N 0.903 119.958 119.070 -0.024 0.000 2.851 93 H HA 0.533 5.089 4.556 -0.000 0.000 0.372 93 H C -0.759 174.565 175.328 -0.007 0.000 1.158 93 H CA -0.547 55.463 56.048 -0.062 0.000 1.159 93 H CB 2.067 31.847 29.762 0.030 0.000 1.757 93 H HN 0.461 nan 8.280 nan 0.000 0.546 94 T N 2.543 117.126 114.554 0.048 0.000 2.886 94 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 94 T C -0.809 174.043 174.700 0.253 0.000 1.012 94 T CA -0.666 61.508 62.100 0.123 0.000 0.982 94 T CB 1.750 70.645 68.868 0.045 0.000 1.018 94 T HN 0.230 nan 8.240 nan 0.000 0.451 95 L N 3.156 124.606 121.223 0.379 0.000 2.406 95 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 95 L C -0.941 176.263 176.870 0.556 0.000 0.980 95 L CA -0.176 54.953 54.840 0.482 0.000 0.831 95 L CB 1.719 44.061 42.059 0.472 0.000 1.253 95 L HN 0.658 nan 8.230 nan 0.000 0.406 96 Q N 3.155 123.234 119.800 0.465 0.000 2.387 96 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 96 Q C -1.526 174.692 176.000 0.364 0.000 1.089 96 Q CA -0.679 55.368 55.803 0.407 0.000 0.824 96 Q CB 2.832 31.695 28.738 0.209 0.000 1.367 96 Q HN 0.667 nan 8.270 nan 0.000 0.443 97 Q N 1.712 121.667 119.800 0.259 0.000 2.345 97 Q HA 0.614 4.954 4.340 -0.000 0.000 0.275 97 Q C -1.795 174.139 176.000 -0.110 0.000 1.063 97 Q CA -0.452 55.323 55.803 -0.047 0.000 0.819 97 Q CB 1.962 30.738 28.738 0.063 0.000 1.356 97 Q HN 0.627 nan 8.270 nan 0.000 0.418 98 M N 2.325 121.777 119.600 -0.246 0.000 2.327 98 M HA 0.517 4.996 4.480 -0.000 0.000 0.298 98 M C -1.373 174.909 176.300 -0.031 0.000 1.065 98 M CA -0.562 54.616 55.300 -0.203 0.000 0.916 98 M CB 2.490 34.825 32.600 -0.441 0.000 1.630 98 M HN 0.817 nan 8.290 nan 0.000 0.442 99 S N 1.355 117.163 115.700 0.181 0.000 2.550 99 S HA 1.034 5.504 4.470 -0.000 0.000 0.270 99 S C -0.630 174.223 174.600 0.421 0.000 1.145 99 S CA -0.316 58.040 58.200 0.259 0.000 0.852 99 S CB 2.434 65.746 63.200 0.188 0.000 1.119 99 S HN 1.174 nan 8.310 nan 0.000 0.465 100 G N -0.435 108.638 108.800 0.455 0.000 2.345 100 G HA2 0.486 4.446 3.960 -0.000 0.000 0.285 100 G HA3 0.486 4.446 3.960 -0.000 0.000 0.285 100 G C -1.060 174.077 174.900 0.395 0.000 1.297 100 G CA -0.041 45.334 45.100 0.458 0.000 0.875 100 G HN 2.160 nan 8.290 nan 0.000 0.506 101 c N -0.925 117.859 118.600 0.306 0.000 2.985 101 c HA 0.851 5.421 4.570 -0.000 0.000 0.314 101 c C -1.372 172.841 174.090 0.205 0.000 1.215 101 c CA -1.275 55.200 56.329 0.243 0.000 1.414 101 c CB 1.606 44.178 42.510 0.105 0.000 1.842 101 c HN 0.739 nan 8.230 nan 0.000 0.477 102 D N 1.608 122.137 120.400 0.214 0.000 2.185 102 D HA 0.739 5.379 4.640 -0.000 0.000 0.247 102 D C -0.567 175.790 176.300 0.094 0.000 1.027 102 D CA -0.051 54.042 54.000 0.154 0.000 0.861 102 D CB 1.818 42.738 40.800 0.201 0.000 1.202 102 D HN 0.631 nan 8.370 nan 0.000 0.453 103 L N 0.971 122.235 121.223 0.068 0.000 2.365 103 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 103 L C 1.075 177.982 176.870 0.063 0.000 1.000 103 L CA -1.076 53.807 54.840 0.071 0.000 0.819 103 L CB 2.048 44.144 42.059 0.061 0.000 1.284 103 L HN 0.314 nan 8.230 nan 0.000 0.418 104 G N 0.123 108.975 108.800 0.087 0.000 2.651 104 G HA2 0.195 4.155 3.960 -0.000 0.000 0.260 104 G HA3 0.195 4.155 3.960 -0.000 0.000 0.260 104 G C 0.960 175.934 174.900 0.125 0.000 1.216 104 G CA 0.131 45.276 45.100 0.075 0.000 0.913 104 G HN 0.765 nan 8.290 nan 0.000 0.535 105 S N -0.635 115.127 115.700 0.103 0.000 2.500 105 S HA -0.137 4.332 4.470 -0.000 0.000 0.239 105 S C 1.343 176.136 174.600 0.322 0.000 0.989 105 S CA 1.417 59.724 58.200 0.178 0.000 0.951 105 S CB -0.089 63.165 63.200 0.090 0.000 0.759 105 S HN 0.714 nan 8.310 nan 0.000 0.523 106 D N -0.934 119.616 120.400 0.250 0.000 2.325 106 D HA -0.067 4.572 4.640 -0.000 0.000 0.225 106 D C -0.201 176.322 176.300 0.371 0.000 1.096 106 D CA -0.353 53.774 54.000 0.212 0.000 0.844 106 D CB -0.771 40.097 40.800 0.113 0.000 0.925 106 D HN 0.438 nan 8.370 nan 0.000 0.513 107 W N -0.019 121.335 121.300 0.090 0.000 3.207 107 W HA -0.235 4.425 4.660 -0.000 0.000 0.291 107 W C 0.309 176.964 176.519 0.226 0.000 1.105 107 W CA -0.326 57.108 57.345 0.148 0.000 0.612 107 W CB -2.310 27.116 29.460 -0.056 0.000 2.140 107 W HN 0.053 nan 8.180 nan 0.000 1.420 108 R N 1.111 121.795 120.500 0.307 0.000 2.459 108 R HA 0.558 4.898 4.340 -0.000 0.000 0.281 108 R C -0.040 176.340 176.300 0.132 0.000 1.050 108 R CA -0.880 55.339 56.100 0.197 0.000 1.055 108 R CB 0.356 30.736 30.300 0.133 0.000 1.045 108 R HN -0.005 nan 8.270 nan 0.000 0.495 109 L N 4.566 125.838 121.223 0.081 0.000 2.534 109 L HA 0.052 4.392 4.340 -0.000 0.000 0.271 109 L C 0.103 176.996 176.870 0.039 0.000 1.178 109 L CA 0.507 55.371 54.840 0.040 0.000 0.907 109 L CB 0.349 42.412 42.059 0.006 0.000 1.164 109 L HN 0.743 nan 8.230 nan 0.000 0.482 110 L N 4.717 125.967 121.223 0.045 0.000 2.269 110 L HA 0.384 4.724 4.340 -0.000 0.000 0.200 110 L C 0.787 177.664 176.870 0.011 0.000 1.069 110 L CA 0.912 55.775 54.840 0.037 0.000 0.804 110 L CB -0.291 41.801 42.059 0.054 0.000 0.987 110 L HN 0.798 nan 8.230 nan 0.000 0.468 111 R N -1.585 118.924 120.500 0.015 0.000 2.634 111 R HA 0.485 4.825 4.340 -0.000 0.000 0.263 111 R C -1.118 175.136 176.300 -0.078 0.000 1.060 111 R CA -0.072 55.981 56.100 -0.078 0.000 0.898 111 R CB 1.221 31.425 30.300 -0.159 0.000 1.253 111 R HN 0.159 nan 8.270 nan 0.000 0.461 112 G N 1.578 110.270 108.800 -0.181 0.000 2.441 112 G HA2 0.639 4.599 3.960 -0.000 0.000 0.334 112 G HA3 0.639 4.599 3.960 -0.000 0.000 0.334 112 G C -1.707 173.023 174.900 -0.283 0.000 1.161 112 G CA -0.239 44.819 45.100 -0.071 0.000 0.935 112 G HN 0.354 nan 8.290 nan 0.000 0.488 113 Y N -0.442 119.913 120.300 0.092 0.000 2.512 113 Y HA 0.675 5.224 4.550 -0.000 0.000 0.348 113 Y C -0.182 175.762 175.900 0.073 0.000 0.990 113 Y CA -1.083 57.061 58.100 0.074 0.000 1.033 113 Y CB 2.846 41.354 38.460 0.079 0.000 1.259 113 Y HN 0.401 nan 8.280 nan 0.000 0.461 114 L N 4.474 125.802 121.223 0.176 0.000 2.727 114 L HA 0.320 4.659 4.340 -0.000 0.000 0.255 114 L C -1.923 174.994 176.870 0.080 0.000 0.983 114 L CA -0.232 54.639 54.840 0.053 0.000 0.945 114 L CB 1.224 43.281 42.059 -0.003 0.000 1.242 114 L HN 0.935 nan 8.230 nan 0.000 0.449 115 Q N 2.921 122.687 119.800 -0.058 0.000 2.359 115 Q HA 0.645 4.985 4.340 -0.000 0.000 0.274 115 Q C -1.834 174.053 176.000 -0.188 0.000 1.074 115 Q CA -0.826 55.000 55.803 0.038 0.000 0.810 115 Q CB 2.797 31.596 28.738 0.101 0.000 1.342 115 Q HN 0.342 nan 8.270 nan 0.000 0.427 116 F N 0.515 120.605 119.950 0.233 0.000 2.522 116 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 116 F C -0.231 175.724 175.800 0.257 0.000 1.077 116 F CA -0.791 57.364 58.000 0.258 0.000 0.944 116 F CB 2.403 41.602 39.000 0.332 0.000 1.175 116 F HN 0.778 nan 8.300 nan 0.000 0.468 117 A N 1.898 124.969 122.820 0.418 0.000 2.422 117 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 117 A C -2.371 175.428 177.584 0.359 0.000 1.041 117 A CA -0.599 51.639 52.037 0.335 0.000 0.708 117 A CB 1.088 20.206 19.000 0.197 0.000 1.257 117 A HN 0.655 nan 8.150 nan 0.000 0.414 118 Y N 1.651 122.038 120.300 0.145 0.000 2.350 118 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 118 Y C 0.427 176.332 175.900 0.007 0.000 0.961 118 Y CA -0.861 57.253 58.100 0.025 0.000 1.100 118 Y CB 1.091 39.476 38.460 -0.125 0.000 1.179 118 Y HN 0.920 nan 8.280 nan 0.000 0.454 119 E N 3.708 123.657 120.200 -0.417 0.000 2.791 119 E HA -0.247 4.103 4.350 -0.000 0.000 0.271 119 E C 1.064 177.582 176.600 -0.136 0.000 1.044 119 E CA 1.199 57.374 56.400 -0.375 0.000 0.814 119 E CB -1.695 27.681 29.700 -0.540 0.000 1.400 119 E HN 1.336 nan 8.360 nan 0.000 0.423 120 G N -0.273 108.509 108.800 -0.030 0.000 2.179 120 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 120 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 120 G C 0.334 175.255 174.900 0.036 0.000 0.977 120 G CA 0.774 45.883 45.100 0.013 0.000 0.641 120 G HN 0.305 nan 8.290 nan 0.000 0.533 121 R N 0.483 121.016 120.500 0.055 0.000 2.664 121 R HA 0.518 4.858 4.340 -0.000 0.000 0.286 121 R C -0.635 175.765 176.300 0.166 0.000 0.967 121 R CA -0.819 55.333 56.100 0.087 0.000 0.933 121 R CB 0.678 31.017 30.300 0.065 0.000 1.146 121 R HN 0.098 nan 8.270 nan 0.000 0.468 122 D N 1.804 122.293 120.400 0.149 0.000 2.487 122 D HA -0.091 4.549 4.640 -0.000 0.000 0.243 122 D C -0.092 176.360 176.300 0.253 0.000 1.154 122 D CA 0.717 54.827 54.000 0.183 0.000 0.876 122 D CB 0.450 41.324 40.800 0.124 0.000 1.161 122 D HN 0.459 nan 8.370 nan 0.000 0.478 123 Y N 3.215 123.620 120.300 0.175 0.000 2.447 123 Y HA 0.382 4.931 4.550 -0.000 0.000 0.286 123 Y C 0.225 176.178 175.900 0.089 0.000 1.153 123 Y CA 0.108 58.302 58.100 0.157 0.000 1.241 123 Y CB 0.679 39.253 38.460 0.190 0.000 1.284 123 Y HN 0.428 nan 8.280 nan 0.000 0.520 124 I N 0.456 121.116 120.570 0.151 0.000 2.787 124 I HA 0.628 4.798 4.170 -0.000 0.000 0.294 124 I C -1.916 174.419 176.117 0.363 0.000 1.365 124 I CA -0.856 60.480 61.300 0.059 0.000 1.029 124 I CB 1.922 39.765 38.000 -0.261 0.000 1.313 124 I HN 0.130 nan 8.210 nan 0.000 0.431 125 A N 5.807 128.853 122.820 0.377 0.000 2.539 125 A HA 0.739 5.058 4.320 -0.000 0.000 0.296 125 A C -2.000 175.857 177.584 0.455 0.000 1.073 125 A CA -0.550 51.740 52.037 0.422 0.000 0.700 125 A CB 1.760 20.907 19.000 0.245 0.000 1.296 125 A HN 0.649 nan 8.150 nan 0.000 0.405 126 L N 1.826 123.219 121.223 0.283 0.000 2.290 126 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 126 L C 0.038 176.847 176.870 -0.102 0.000 1.078 126 L CA -0.300 54.467 54.840 -0.123 0.000 0.815 126 L CB 0.231 42.107 42.059 -0.305 0.000 1.162 126 L HN 0.701 nan 8.230 nan 0.000 0.435 127 N N 2.818 121.429 118.700 -0.149 0.000 2.326 127 N HA -0.023 4.717 4.740 -0.000 0.000 0.239 127 N C 0.755 176.181 175.510 -0.140 0.000 1.301 127 N CA 0.351 53.340 53.050 -0.100 0.000 0.909 127 N CB 0.489 38.928 38.487 -0.080 0.000 1.156 127 N HN 0.764 nan 8.380 nan 0.000 0.462 128 E N -0.096 120.027 120.200 -0.128 0.000 2.418 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 128 E C 0.200 176.724 176.600 -0.127 0.000 1.026 128 E CA 0.828 57.132 56.400 -0.160 0.000 0.862 128 E CB -0.102 29.498 29.700 -0.167 0.000 0.799 128 E HN 0.526 nan 8.360 nan 0.000 0.518 129 D N 1.860 122.196 120.400 -0.108 0.000 2.371 129 D HA -0.173 4.467 4.640 -0.000 0.000 0.221 129 D C 1.162 177.399 176.300 -0.105 0.000 0.986 129 D CA 0.311 54.258 54.000 -0.089 0.000 0.899 129 D CB -0.436 40.321 40.800 -0.072 0.000 0.902 129 D HN 0.419 nan 8.370 nan 0.000 0.530 130 L N -1.435 119.701 121.223 -0.145 0.000 3.976 130 L HA -0.312 4.028 4.340 -0.000 0.000 0.418 130 L C 1.086 177.851 176.870 -0.176 0.000 1.177 130 L CA 0.914 55.658 54.840 -0.161 0.000 0.968 130 L CB -1.611 40.393 42.059 -0.091 0.000 1.933 130 L HN 0.210 nan 8.230 nan 0.000 0.976 131 K N -1.158 119.122 120.400 -0.200 0.000 2.493 131 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 131 K C 0.870 177.334 176.600 -0.227 0.000 1.355 131 K CA 0.930 57.122 56.287 -0.159 0.000 0.953 131 K CB 0.949 33.406 32.500 -0.071 0.000 1.316 131 K HN 0.449 nan 8.250 nan 0.000 0.522 132 T N -1.303 113.104 114.554 -0.244 0.000 2.918 132 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 132 T C -0.780 173.771 174.700 -0.249 0.000 1.026 132 T CA -0.819 61.177 62.100 -0.174 0.000 1.031 132 T CB 1.162 70.012 68.868 -0.030 0.000 1.046 132 T HN 0.062 nan 8.240 nan 0.000 0.479 133 W N 0.264 121.609 121.300 0.075 0.000 2.578 133 W HA 0.609 5.268 4.660 -0.000 0.000 0.353 133 W C -0.118 176.416 176.519 0.024 0.000 1.088 133 W CA -0.719 56.670 57.345 0.073 0.000 1.235 133 W CB 1.698 31.215 29.460 0.095 0.000 1.362 133 W HN 0.586 nan 8.180 nan 0.000 0.592 134 T N 2.069 116.794 114.554 0.284 0.000 2.841 134 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 134 T C -0.999 173.747 174.700 0.076 0.000 0.991 134 T CA -0.548 61.633 62.100 0.136 0.000 0.966 134 T CB 1.047 69.976 68.868 0.101 0.000 0.962 134 T HN 0.524 nan 8.240 nan 0.000 0.438 135 A N 1.704 124.514 122.820 -0.015 0.000 2.442 135 A HA 0.788 5.108 4.320 -0.000 0.000 0.284 135 A C 0.698 178.216 177.584 -0.109 0.000 1.058 135 A CA -0.394 51.563 52.037 -0.133 0.000 0.738 135 A CB 0.928 19.756 19.000 -0.287 0.000 1.242 135 A HN 0.876 nan 8.150 nan 0.000 0.421 136 A N 1.855 124.628 122.820 -0.077 0.000 1.850 136 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 136 A C 0.629 178.186 177.584 -0.045 0.000 1.208 136 A CA 0.999 53.012 52.037 -0.039 0.000 0.609 136 A CB -0.505 18.497 19.000 0.003 0.000 0.860 136 A HN 0.710 nan 8.150 nan 0.000 0.448 137 D N 0.233 120.616 120.400 -0.028 0.000 2.449 137 D HA 0.112 4.751 4.640 -0.000 0.000 0.236 137 D C 1.300 177.557 176.300 -0.071 0.000 1.149 137 D CA 0.034 54.044 54.000 0.017 0.000 0.878 137 D CB 0.292 41.201 40.800 0.181 0.000 1.198 137 D HN 0.070 nan 8.370 nan 0.000 0.446 138 M N 1.424 120.993 119.600 -0.051 0.000 2.080 138 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 138 M C 2.076 178.258 176.300 -0.196 0.000 1.068 138 M CA 1.366 56.602 55.300 -0.106 0.000 1.109 138 M CB -1.448 31.109 32.600 -0.071 0.000 1.342 138 M HN 0.538 nan 8.290 nan 0.000 0.405 139 A N 0.202 122.885 122.820 -0.229 0.000 1.940 139 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 139 A C 2.354 179.680 177.584 -0.429 0.000 1.176 139 A CA 2.143 53.924 52.037 -0.428 0.000 0.631 139 A CB -0.915 17.547 19.000 -0.898 0.000 0.814 139 A HN 0.518 nan 8.150 nan 0.000 0.446 140 A N -1.214 121.383 122.820 -0.372 0.000 2.172 140 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 140 A C 1.923 179.165 177.584 -0.571 0.000 1.154 140 A CA 1.269 52.907 52.037 -0.666 0.000 0.701 140 A CB -0.321 18.079 19.000 -1.000 0.000 0.789 140 A HN 0.511 nan 8.150 nan 0.000 0.465 141 Q N -0.003 119.549 119.800 -0.413 0.000 2.226 141 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 141 Q C 1.935 177.705 176.000 -0.383 0.000 0.975 141 Q CA 1.198 56.796 55.803 -0.342 0.000 0.866 141 Q CB -0.525 28.068 28.738 -0.242 0.000 0.915 141 Q HN 0.814 nan 8.270 nan 0.000 0.440 142 I N 0.406 120.685 120.570 -0.486 0.000 2.208 142 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 142 I C 2.100 177.923 176.117 -0.491 0.000 1.097 142 I CA 1.419 62.403 61.300 -0.525 0.000 1.363 142 I CB -0.528 36.943 38.000 -0.882 0.000 1.051 142 I HN 0.127 nan 8.210 nan 0.000 0.413 143 T N 0.331 114.534 114.554 -0.586 0.000 2.777 143 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 143 T C 2.012 176.231 174.700 -0.801 0.000 1.040 143 T CA 1.256 62.928 62.100 -0.713 0.000 1.141 143 T CB -0.288 68.102 68.868 -0.798 0.000 0.868 143 T HN 0.316 nan 8.240 nan 0.000 0.444 144 R N 1.107 121.223 120.500 -0.640 0.000 2.096 144 R HA -0.130 4.209 4.340 -0.000 0.000 0.240 144 R C 2.494 178.630 176.300 -0.274 0.000 1.139 144 R CA 1.561 57.376 56.100 -0.476 0.000 0.952 144 R CB -0.119 30.005 30.300 -0.295 0.000 0.854 144 R HN 0.343 nan 8.270 nan 0.000 0.436 145 R N 0.397 120.769 120.500 -0.213 0.000 2.070 145 R HA -0.136 4.203 4.340 -0.000 0.000 0.233 145 R C 2.497 178.765 176.300 -0.053 0.000 1.137 145 R CA 1.783 57.821 56.100 -0.103 0.000 0.945 145 R CB -0.368 29.866 30.300 -0.109 0.000 0.845 145 R HN 0.196 nan 8.270 nan 0.000 0.430 146 K N 0.225 120.574 120.400 -0.086 0.000 2.032 146 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 146 K C 1.798 178.516 176.600 0.196 0.000 1.054 146 K CA 2.087 58.398 56.287 0.041 0.000 0.941 146 K CB -0.172 32.354 32.500 0.043 0.000 0.720 146 K HN 0.161 nan 8.250 nan 0.000 0.449 147 W N 1.328 122.503 121.300 -0.209 0.000 2.388 147 W HA -0.063 4.597 4.660 -0.000 0.000 0.294 147 W C 1.966 178.454 176.519 -0.051 0.000 1.212 147 W CA 0.919 58.130 57.345 -0.223 0.000 1.271 147 W CB -0.647 28.428 29.460 -0.641 0.000 1.126 147 W HN 0.318 nan 8.180 nan 0.000 0.535 148 E N -0.148 120.161 120.200 0.182 0.000 2.047 148 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 148 E C 1.879 178.585 176.600 0.178 0.000 0.987 148 E CA 1.238 57.790 56.400 0.254 0.000 0.799 148 E CB -0.498 29.320 29.700 0.197 0.000 0.752 148 E HN 0.330 nan 8.360 nan 0.000 0.449 149 Q N 0.203 120.070 119.800 0.113 0.000 2.500 149 Q HA -0.061 4.278 4.340 -0.000 0.000 0.213 149 Q C 1.622 177.669 176.000 0.077 0.000 0.974 149 Q CA 1.204 57.055 55.803 0.080 0.000 0.918 149 Q CB 0.213 28.979 28.738 0.047 0.000 0.980 149 Q HN 0.167 nan 8.270 nan 0.000 0.505 150 S N -2.507 113.251 115.700 0.096 0.000 2.559 150 S HA 0.305 4.775 4.470 -0.000 0.000 0.226 150 S C 1.160 175.804 174.600 0.075 0.000 1.000 150 S CA 0.054 58.293 58.200 0.065 0.000 0.948 150 S CB 0.913 64.137 63.200 0.040 0.000 0.870 150 S HN 0.356 nan 8.310 nan 0.000 0.497 151 G N 1.250 110.131 108.800 0.135 0.000 2.225 151 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.264 151 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.264 151 G C 0.914 175.922 174.900 0.181 0.000 1.060 151 G CA 0.157 45.352 45.100 0.157 0.000 0.833 151 G HN 1.079 nan 8.290 nan 0.000 0.498 152 A N 0.073 123.036 122.820 0.239 0.000 1.877 152 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 152 A C 2.907 180.801 177.584 0.518 0.000 1.186 152 A CA 2.729 54.908 52.037 0.237 0.000 0.620 152 A CB -0.941 18.143 19.000 0.141 0.000 0.822 152 A HN 1.958 nan 8.150 nan 0.000 0.443 153 A N -0.289 122.983 122.820 0.754 0.000 1.958 153 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 153 A C 1.848 179.566 177.584 0.223 0.000 1.178 153 A CA 2.272 54.553 52.037 0.406 0.000 0.642 153 A CB -0.566 18.461 19.000 0.044 0.000 0.816 153 A HN 0.517 nan 8.150 nan 0.000 0.453 154 E N -1.152 119.158 120.200 0.183 0.000 2.077 154 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 154 E C 1.798 178.453 176.600 0.093 0.000 0.989 154 E CA 1.545 58.009 56.400 0.107 0.000 0.800 154 E CB -0.550 29.204 29.700 0.089 0.000 0.746 154 E HN 0.912 nan 8.360 nan 0.000 0.452 155 H N -1.002 118.057 119.070 -0.019 0.000 2.290 155 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 155 H C 1.506 176.755 175.328 -0.133 0.000 1.087 155 H CA 1.824 57.789 56.048 -0.138 0.000 1.291 155 H CB -0.233 29.345 29.762 -0.307 0.000 1.369 155 H HN 0.187 nan 8.280 nan 0.000 0.492 156 Y N 0.811 121.222 120.300 0.185 0.000 2.293 156 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 156 Y C 2.735 178.687 175.900 0.087 0.000 1.137 156 Y CA 1.435 59.623 58.100 0.147 0.000 1.202 156 Y CB -0.301 38.288 38.460 0.216 0.000 0.990 156 Y HN 0.230 nan 8.280 nan 0.000 0.537 157 K N 0.370 120.872 120.400 0.169 0.000 2.032 157 K HA -0.227 4.092 4.320 -0.000 0.000 0.209 157 K C 2.332 178.953 176.600 0.034 0.000 1.048 157 K CA 1.308 57.640 56.287 0.074 0.000 0.927 157 K CB -0.335 32.184 32.500 0.032 0.000 0.712 157 K HN 0.262 nan 8.250 nan 0.000 0.441 158 A N 0.619 123.436 122.820 -0.006 0.000 1.883 158 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 158 A C 2.103 179.669 177.584 -0.031 0.000 1.186 158 A CA 1.771 53.784 52.037 -0.039 0.000 0.624 158 A CB -1.072 17.880 19.000 -0.079 0.000 0.822 158 A HN 0.622 nan 8.150 nan 0.000 0.444 159 Y N 0.605 120.827 120.300 -0.129 0.000 2.097 159 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 159 Y C 1.973 177.877 175.900 0.006 0.000 1.152 159 Y CA 2.069 60.123 58.100 -0.076 0.000 1.136 159 Y CB -0.494 37.909 38.460 -0.094 0.000 0.975 159 Y HN 0.208 nan 8.280 nan 0.000 0.498 160 L N 0.174 121.390 121.223 -0.013 0.000 2.079 160 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 160 L C 2.281 179.075 176.870 -0.127 0.000 1.081 160 L CA 2.000 56.801 54.840 -0.065 0.000 0.752 160 L CB -0.518 41.606 42.059 0.108 0.000 0.896 160 L HN 0.336 nan 8.230 nan 0.000 0.433 161 E N -0.796 119.348 120.200 -0.092 0.000 2.250 161 E HA -0.006 4.343 4.350 -0.000 0.000 0.192 161 E C 1.807 178.341 176.600 -0.109 0.000 0.986 161 E CA 0.564 56.914 56.400 -0.082 0.000 0.849 161 E CB 0.139 29.811 29.700 -0.047 0.000 0.797 161 E HN 0.540 nan 8.360 nan 0.000 0.482 162 G N 0.918 109.637 108.800 -0.135 0.000 2.529 162 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.220 162 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.220 162 G C 1.046 175.857 174.900 -0.149 0.000 1.976 162 G CA -0.122 44.907 45.100 -0.118 0.000 0.789 162 G HN 0.002 nan 8.290 nan 0.000 0.695 163 E N -0.498 119.629 120.200 -0.122 0.000 2.095 163 E HA -0.307 4.043 4.350 -0.000 0.000 0.212 163 E C 2.471 179.021 176.600 -0.085 0.000 1.044 163 E CA 1.666 58.063 56.400 -0.004 0.000 0.857 163 E CB -0.444 29.270 29.700 0.022 0.000 0.764 163 E HN 0.334 nan 8.360 nan 0.000 0.462 164 c N 0.287 118.568 118.600 -0.532 0.000 2.367 164 c HA -0.186 4.384 4.570 -0.000 0.000 0.276 164 c C 2.780 176.792 174.090 -0.130 0.000 1.195 164 c CA 1.279 57.407 56.329 -0.335 0.000 1.756 164 c CB -0.917 41.333 42.510 -0.433 0.000 2.046 164 c HN 0.272 nan 8.230 nan 0.000 0.453 165 V N 1.069 120.856 119.914 -0.211 0.000 2.261 165 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 165 V C 2.639 178.460 176.094 -0.454 0.000 1.047 165 V CA 2.238 64.348 62.300 -0.318 0.000 1.015 165 V CB -0.801 30.841 31.823 -0.302 0.000 0.642 165 V HN 0.512 nan 8.190 nan 0.000 0.446 166 E N -0.648 119.371 120.200 -0.302 0.000 2.049 166 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 166 E C 1.945 178.337 176.600 -0.346 0.000 1.007 166 E CA 1.975 58.193 56.400 -0.304 0.000 0.809 166 E CB -0.477 29.080 29.700 -0.239 0.000 0.749 166 E HN 0.795 nan 8.360 nan 0.000 0.450 167 W N 0.583 121.726 121.300 -0.261 0.000 2.436 167 W HA -0.045 4.615 4.660 -0.000 0.000 0.284 167 W C 2.214 178.419 176.519 -0.524 0.000 1.225 167 W CA 0.231 57.323 57.345 -0.421 0.000 1.271 167 W CB -0.524 28.734 29.460 -0.336 0.000 1.114 167 W HN 0.106 nan 8.180 nan 0.000 0.559 168 L N -0.272 120.919 121.223 -0.053 0.000 2.083 168 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 168 L C 2.164 178.958 176.870 -0.127 0.000 1.083 168 L CA 2.105 56.934 54.840 -0.018 0.000 0.752 168 L CB -1.139 40.896 42.059 -0.040 0.000 0.899 168 L HN 0.148 nan 8.230 nan 0.000 0.433 169 H N -0.993 117.929 119.070 -0.246 0.000 2.321 169 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 169 H C 2.334 177.568 175.328 -0.157 0.000 1.087 169 H CA 1.229 57.141 56.048 -0.226 0.000 1.319 169 H CB 0.108 29.856 29.762 -0.023 0.000 1.379 169 H HN 0.304 nan 8.280 nan 0.000 0.501 170 R N 0.478 120.914 120.500 -0.107 0.000 2.081 170 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 170 R C 1.748 178.026 176.300 -0.036 0.000 1.131 170 R CA 1.642 57.646 56.100 -0.160 0.000 0.960 170 R CB -0.199 29.856 30.300 -0.409 0.000 0.856 170 R HN 0.300 nan 8.270 nan 0.000 0.436 171 Y N 0.847 121.185 120.300 0.062 0.000 2.200 171 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 171 Y C 2.192 177.887 175.900 -0.340 0.000 1.137 171 Y CA 0.741 58.843 58.100 0.004 0.000 1.163 171 Y CB -0.636 37.866 38.460 0.069 0.000 0.988 171 Y HN 0.046 nan 8.280 nan 0.000 0.518 172 L N -0.129 120.979 121.223 -0.193 0.000 2.127 172 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 172 L C 2.274 179.030 176.870 -0.190 0.000 1.089 172 L CA 1.549 56.172 54.840 -0.362 0.000 0.757 172 L CB -0.399 41.245 42.059 -0.692 0.000 0.899 172 L HN 0.246 nan 8.230 nan 0.000 0.434 173 K N -0.222 120.153 120.400 -0.042 0.000 2.007 173 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 173 K C 1.630 178.203 176.600 -0.045 0.000 1.047 173 K CA 1.202 57.501 56.287 0.019 0.000 0.937 173 K CB -0.265 32.267 32.500 0.052 0.000 0.718 173 K HN 0.266 nan 8.250 nan 0.000 0.438 174 N N 0.424 119.107 118.700 -0.029 0.000 2.635 174 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 174 N C 0.940 176.372 175.510 -0.130 0.000 1.155 174 N CA 0.897 53.965 53.050 0.030 0.000 0.927 174 N CB 0.104 38.737 38.487 0.243 0.000 0.976 174 N HN 0.327 nan 8.380 nan 0.000 0.448 175 G N -0.758 107.787 108.800 -0.425 0.000 4.379 175 G HA2 0.045 4.005 3.960 -0.000 0.000 0.290 175 G HA3 0.045 4.005 3.960 -0.000 0.000 0.290 175 G C 0.790 175.463 174.900 -0.379 0.000 1.065 175 G CA -0.388 44.306 45.100 -0.677 0.000 0.833 175 G HN 0.065 nan 8.290 nan 0.000 0.512 176 N N 1.131 119.720 118.700 -0.184 0.000 2.309 176 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 176 N C 2.376 177.856 175.510 -0.050 0.000 1.018 176 N CA 1.067 54.066 53.050 -0.085 0.000 0.876 176 N CB 0.283 38.755 38.487 -0.024 0.000 0.972 176 N HN 0.408 nan 8.380 nan 0.000 0.434 177 A N 0.222 123.013 122.820 -0.048 0.000 1.872 177 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 177 A C 2.379 179.963 177.584 -0.001 0.000 1.187 177 A CA 1.543 53.577 52.037 -0.006 0.000 0.614 177 A CB -0.784 18.227 19.000 0.019 0.000 0.826 177 A HN 0.214 nan 8.150 nan 0.000 0.442 178 T N 0.023 114.562 114.554 -0.024 0.000 2.732 178 T HA 0.143 4.493 4.350 -0.000 0.000 0.261 178 T C 0.617 175.314 174.700 -0.004 0.000 1.040 178 T CA 0.696 62.807 62.100 0.019 0.000 1.145 178 T CB -0.267 68.676 68.868 0.125 0.000 0.866 178 T HN 0.216 nan 8.240 nan 0.000 0.427 179 L N 2.156 123.325 121.223 -0.090 0.000 2.262 179 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 179 L C -0.043 176.838 176.870 0.019 0.000 1.035 179 L CA -0.171 54.655 54.840 -0.023 0.000 0.820 179 L CB 1.535 43.540 42.059 -0.090 0.000 1.204 179 L HN 0.141 nan 8.230 nan 0.000 0.424 180 L N 3.005 124.282 121.223 0.089 0.000 5.773 180 L HA 0.060 4.400 4.340 -0.000 0.000 0.594 180 L C 0.206 177.151 176.870 0.126 0.000 0.567 180 L CA 0.210 55.117 54.840 0.111 0.000 2.513 180 L CB -0.144 41.961 42.059 0.076 0.000 1.856 180 L HN 0.630 nan 8.230 nan 0.000 0.551 181 R N 0.291 120.878 120.500 0.145 0.000 2.528 181 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 181 R C -0.684 175.777 176.300 0.268 0.000 1.056 181 R CA 0.372 56.572 56.100 0.167 0.000 1.117 181 R CB 1.003 31.379 30.300 0.127 0.000 1.085 181 R HN 0.233 nan 8.270 nan 0.000 0.530 182 T N -1.060 113.646 114.554 0.253 0.000 3.422 182 T HA 0.161 4.511 4.350 -0.000 0.000 0.327 182 T C -1.497 173.354 174.700 0.252 0.000 0.840 182 T CA -1.026 61.257 62.100 0.306 0.000 1.126 182 T CB 0.521 69.520 68.868 0.217 0.000 1.008 182 T HN 0.620 nan 8.240 nan 0.000 0.485 183 D N 2.625 123.203 120.400 0.298 0.000 2.358 183 D HA 0.386 5.026 4.640 -0.000 0.000 0.258 183 D C 0.355 176.720 176.300 0.108 0.000 1.223 183 D CA 0.309 54.423 54.000 0.190 0.000 0.886 183 D CB 0.806 41.722 40.800 0.193 0.000 1.120 183 D HN 0.482 nan 8.370 nan 0.000 0.482 184 S N 3.735 119.454 115.700 0.031 0.000 2.579 184 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 184 S C -2.068 172.496 174.600 -0.059 0.000 1.345 184 S CA -1.058 57.085 58.200 -0.096 0.000 1.031 184 S CB 0.479 63.663 63.200 -0.028 0.000 0.892 184 S HN 0.416 nan 8.310 nan 0.000 0.529 185 P HA 0.233 nan 4.420 nan 0.000 0.280 185 P C -1.218 176.125 177.300 0.073 0.000 1.244 185 P CA -0.432 62.708 63.100 0.066 0.000 0.784 185 P CB 0.510 32.157 31.700 -0.089 0.000 0.913 186 K N 2.195 122.681 120.400 0.142 0.000 2.263 186 K HA 0.611 4.931 4.320 -0.000 0.000 0.272 186 K C -0.174 176.531 176.600 0.174 0.000 1.033 186 K CA -0.553 55.804 56.287 0.117 0.000 0.884 186 K CB 1.527 34.091 32.500 0.106 0.000 1.107 186 K HN 0.487 nan 8.250 nan 0.000 0.460 187 A N 3.580 126.477 122.820 0.128 0.000 2.340 187 A HA 0.590 4.910 4.320 -0.000 0.000 0.331 187 A C -0.817 176.868 177.584 0.168 0.000 1.140 187 A CA -0.665 51.456 52.037 0.140 0.000 0.801 187 A CB 0.738 19.762 19.000 0.040 0.000 1.234 187 A HN 0.908 nan 8.150 nan 0.000 0.469 188 H N -1.075 118.051 119.070 0.095 0.000 2.960 188 H HA 0.798 5.354 4.556 -0.000 0.000 0.338 188 H C -1.910 173.487 175.328 0.115 0.000 1.261 188 H CA -1.062 55.012 56.048 0.044 0.000 1.136 188 H CB 1.001 30.753 29.762 -0.016 0.000 1.875 188 H HN 0.474 nan 8.280 nan 0.000 0.550 189 V N 1.158 121.141 119.914 0.115 0.000 2.735 189 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 189 V C 0.058 176.215 176.094 0.105 0.000 1.061 189 V CA -0.496 61.877 62.300 0.121 0.000 0.913 189 V CB 1.792 33.715 31.823 0.167 0.000 1.005 189 V HN 1.072 nan 8.190 nan 0.000 0.428 190 T N -0.453 114.161 114.554 0.101 0.000 2.863 190 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 190 T C -0.799 173.851 174.700 -0.082 0.000 1.009 190 T CA -0.583 61.520 62.100 0.005 0.000 0.989 190 T CB 1.366 70.224 68.868 -0.016 0.000 1.004 190 T HN 0.790 nan 8.240 nan 0.000 0.455 191 H N 1.173 120.228 119.070 -0.025 0.000 2.541 191 H HA 0.364 4.919 4.556 -0.000 0.000 0.316 191 H C -0.628 174.777 175.328 0.128 0.000 1.043 191 H CA -0.790 55.302 56.048 0.074 0.000 1.232 191 H CB 0.489 30.453 29.762 0.335 0.000 1.406 191 H HN 0.754 nan 8.280 nan 0.000 0.469 192 H N 6.288 125.547 119.070 0.315 0.000 2.638 192 H HA 0.190 4.746 4.556 -0.000 0.000 0.317 192 H C -2.291 173.095 175.328 0.097 0.000 1.006 192 H CA -2.454 53.671 56.048 0.129 0.000 1.222 192 H CB 1.214 31.013 29.762 0.061 0.000 1.419 192 H HN 0.623 nan 8.280 nan 0.000 0.489 193 P HA -0.228 nan 4.420 nan 0.000 0.267 193 P C 0.012 177.338 177.300 0.043 0.000 1.158 193 P CA 0.313 63.426 63.100 0.022 0.000 0.756 193 P CB 0.679 32.372 31.700 -0.011 0.000 0.766 194 R N 2.641 123.154 120.500 0.023 0.000 3.521 194 R HA -0.089 4.251 4.340 -0.000 0.000 0.241 194 R C 1.108 177.414 176.300 0.011 0.000 0.852 194 R CA 1.440 57.551 56.100 0.018 0.000 1.161 194 R CB -2.121 28.181 30.300 0.005 0.000 0.978 194 R HN 0.489 nan 8.270 nan 0.000 0.452 195 S N -3.845 111.857 115.700 0.004 0.000 2.787 195 S HA 0.285 4.755 4.470 -0.000 0.000 0.255 195 S C 0.735 175.335 174.600 -0.000 0.000 1.051 195 S CA 0.094 58.295 58.200 0.002 0.000 1.124 195 S CB 0.215 63.415 63.200 -0.000 0.000 1.104 195 S HN 0.785 nan 8.310 nan 0.000 0.623 196 K N -0.633 119.766 120.400 -0.001 0.000 0.969 196 K HA -0.012 4.308 4.320 -0.000 0.000 0.064 196 K C 0.544 177.142 176.600 -0.004 0.000 2.452 196 K CA 0.787 57.072 56.287 -0.004 0.000 0.984 196 K CB -0.958 31.540 32.500 -0.003 0.000 2.737 196 K HN 0.444 nan 8.250 nan 0.000 0.317 197 G N 1.290 110.089 108.800 -0.001 0.000 5.602 197 G HA2 0.209 4.169 3.960 -0.000 0.000 0.197 197 G HA3 0.209 4.169 3.960 -0.000 0.000 0.197 197 G C -1.454 173.447 174.900 0.001 0.000 0.705 197 G CA 0.002 45.102 45.100 0.001 0.000 0.662 197 G HN 0.049 nan 8.290 nan 0.000 0.365 198 E N 0.938 121.139 120.200 0.002 0.000 2.343 198 E HA 0.443 4.792 4.350 -0.000 0.000 0.260 198 E C -0.230 176.370 176.600 0.000 0.000 0.908 198 E CA -0.596 55.797 56.400 -0.011 0.000 0.814 198 E CB 2.340 32.030 29.700 -0.016 0.000 1.302 198 E HN 0.243 nan 8.360 nan 0.000 0.408 199 V N 0.781 120.700 119.914 0.008 0.000 3.096 199 V HA 0.708 4.827 4.120 -0.000 0.000 0.319 199 V C -0.031 176.040 176.094 -0.039 0.000 1.082 199 V CA -0.400 61.938 62.300 0.064 0.000 1.022 199 V CB 1.810 33.817 31.823 0.306 0.000 1.103 199 V HN 0.497 nan 8.190 nan 0.000 0.455 200 T N 3.266 117.827 114.554 0.012 0.000 2.779 200 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 200 T C -0.460 174.133 174.700 -0.178 0.000 0.987 200 T CA -0.213 61.829 62.100 -0.098 0.000 0.966 200 T CB 0.938 69.800 68.868 -0.010 0.000 0.933 200 T HN 0.622 nan 8.240 nan 0.000 0.442 201 L N 3.432 124.441 121.223 -0.357 0.000 2.287 201 L HA 0.603 4.942 4.340 -0.000 0.000 0.287 201 L C 0.210 176.953 176.870 -0.212 0.000 1.022 201 L CA -0.835 53.791 54.840 -0.357 0.000 0.814 201 L CB 1.291 42.964 42.059 -0.643 0.000 1.217 201 L HN 0.380 nan 8.230 nan 0.000 0.420 202 R N 2.697 123.151 120.500 -0.076 0.000 2.265 202 R HA 0.370 4.710 4.340 -0.000 0.000 0.328 202 R C -1.065 175.372 176.300 0.228 0.000 0.969 202 R CA -0.248 55.841 56.100 -0.018 0.000 0.832 202 R CB 1.239 31.368 30.300 -0.285 0.000 1.139 202 R HN 0.668 nan 8.270 nan 0.000 0.457 203 c N 7.070 125.879 118.600 0.349 0.000 2.265 203 c HA 0.536 5.106 4.570 -0.000 0.000 0.332 203 c C -0.946 173.180 174.090 0.061 0.000 1.248 203 c CA -0.661 55.773 56.329 0.174 0.000 1.727 203 c CB -0.908 41.543 42.510 -0.099 0.000 2.348 203 c HN 0.865 nan 8.230 nan 0.000 0.519 204 W N 4.222 125.438 121.300 -0.142 0.000 2.496 204 W HA 0.612 5.272 4.660 -0.000 0.000 0.327 204 W C 0.030 176.537 176.519 -0.019 0.000 1.086 204 W CA -0.417 56.877 57.345 -0.085 0.000 1.222 204 W CB 1.292 30.514 29.460 -0.396 0.000 1.304 204 W HN 0.873 nan 8.180 nan 0.000 0.547 205 A N 4.265 127.311 122.820 0.377 0.000 2.335 205 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 205 A C -1.349 176.571 177.584 0.560 0.000 1.118 205 A CA -0.552 51.715 52.037 0.384 0.000 0.757 205 A CB 0.530 19.701 19.000 0.284 0.000 1.188 205 A HN 0.686 nan 8.150 nan 0.000 0.460 206 L N 1.077 122.575 121.223 0.458 0.000 2.309 206 L HA 0.736 5.076 4.340 -0.000 0.000 0.261 206 L C 1.295 178.294 176.870 0.216 0.000 1.021 206 L CA -0.395 54.638 54.840 0.321 0.000 0.823 206 L CB 1.908 44.136 42.059 0.282 0.000 1.366 206 L HN 1.178 nan 8.230 nan 0.000 0.423 207 G N 1.113 109.935 108.800 0.036 0.000 2.296 207 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.282 207 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.282 207 G C -0.189 174.760 174.900 0.080 0.000 1.014 207 G CA 0.926 46.032 45.100 0.011 0.000 0.812 207 G HN 0.509 nan 8.290 nan 0.000 0.508 208 F N -1.682 118.356 119.950 0.147 0.000 2.408 208 F HA 0.869 5.396 4.527 -0.000 0.000 0.325 208 F C -0.187 175.843 175.800 0.384 0.000 1.082 208 F CA -2.835 55.235 58.000 0.116 0.000 1.032 208 F CB 1.071 40.022 39.000 -0.080 0.000 1.259 208 F HN 0.217 nan 8.300 nan 0.000 0.503 209 Y N 1.073 121.695 120.300 0.536 0.000 2.465 209 Y HA 0.462 5.012 4.550 -0.000 0.000 0.323 209 Y C -3.091 173.105 175.900 0.493 0.000 1.191 209 Y CA -2.434 55.983 58.100 0.528 0.000 1.082 209 Y CB 1.894 40.554 38.460 0.334 0.000 1.334 209 Y HN 0.446 nan 8.280 nan 0.000 0.449 210 P HA 0.224 nan 4.420 nan 0.000 0.274 210 P C -0.125 177.082 177.300 -0.155 0.000 1.264 210 P CA 0.920 63.480 63.100 -0.900 0.000 0.795 210 P CB 0.695 31.971 31.700 -0.707 0.000 1.064 211 A N -0.601 121.924 122.820 -0.491 0.000 2.067 211 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 211 A C 0.597 178.089 177.584 -0.153 0.000 1.158 211 A CA 1.132 52.812 52.037 -0.595 0.000 0.661 211 A CB -1.144 17.014 19.000 -1.403 0.000 0.801 211 A HN 0.485 nan 8.150 nan 0.000 0.452 212 D N -0.423 119.826 120.400 -0.251 0.000 2.455 212 D HA 0.384 5.024 4.640 -0.000 0.000 0.241 212 D C -0.354 175.762 176.300 -0.307 0.000 1.138 212 D CA 0.938 54.786 54.000 -0.253 0.000 0.877 212 D CB 1.100 41.729 40.800 -0.286 0.000 1.187 212 D HN 0.386 nan 8.370 nan 0.000 0.451 213 I N 0.020 120.448 120.570 -0.236 0.000 2.768 213 I HA 0.087 4.257 4.170 -0.000 0.000 0.298 213 I C -1.585 174.448 176.117 -0.139 0.000 1.672 213 I CA -0.259 60.894 61.300 -0.245 0.000 0.962 213 I CB 2.290 40.015 38.000 -0.458 0.000 1.409 213 I HN 0.220 nan 8.210 nan 0.000 0.549 214 T N 5.658 120.171 114.554 -0.068 0.000 2.971 214 T HA 0.667 5.017 4.350 -0.000 0.000 0.304 214 T C -1.328 173.416 174.700 0.074 0.000 1.038 214 T CA -0.441 61.653 62.100 -0.009 0.000 1.007 214 T CB 1.736 70.580 68.868 -0.039 0.000 1.055 214 T HN 0.243 nan 8.240 nan 0.000 0.451 215 L N 3.116 124.357 121.223 0.031 0.000 2.365 215 L HA 0.836 5.175 4.340 -0.000 0.000 0.273 215 L C 0.368 177.258 176.870 0.034 0.000 1.000 215 L CA -0.363 54.483 54.840 0.009 0.000 0.819 215 L CB 2.145 44.185 42.059 -0.032 0.000 1.284 215 L HN 0.920 nan 8.230 nan 0.000 0.418 216 T N -2.185 112.367 114.554 -0.002 0.000 2.900 216 T HA 0.626 4.976 4.350 -0.000 0.000 0.303 216 T C -1.526 173.145 174.700 -0.049 0.000 1.142 216 T CA -0.683 61.452 62.100 0.057 0.000 1.007 216 T CB 1.017 69.971 68.868 0.143 0.000 1.156 216 T HN 0.352 nan 8.240 nan 0.000 0.490 217 W N 1.472 122.831 121.300 0.099 0.000 2.471 217 W HA 0.551 5.210 4.660 -0.000 0.000 0.318 217 W C -0.031 176.560 176.519 0.119 0.000 1.034 217 W CA -0.564 56.851 57.345 0.116 0.000 1.224 217 W CB 1.947 31.485 29.460 0.129 0.000 1.335 217 W HN 0.676 nan 8.180 nan 0.000 0.452 218 Q N 2.799 122.809 119.800 0.350 0.000 2.274 218 Q HA 0.494 4.833 4.340 -0.000 0.000 0.260 218 Q C -1.067 175.028 176.000 0.159 0.000 0.974 218 Q CA -1.328 54.599 55.803 0.207 0.000 0.876 218 Q CB 2.431 31.237 28.738 0.113 0.000 1.297 218 Q HN 0.290 nan 8.270 nan 0.000 0.446 219 L N 4.205 125.442 121.223 0.025 0.000 2.297 219 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 219 L C -0.580 176.196 176.870 -0.156 0.000 1.040 219 L CA -0.182 54.526 54.840 -0.219 0.000 0.867 219 L CB -0.351 41.577 42.059 -0.219 0.000 1.244 219 L HN 0.773 nan 8.230 nan 0.000 0.433 220 N N 2.742 121.356 118.700 -0.144 0.000 2.693 220 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 220 N C 0.369 175.855 175.510 -0.040 0.000 1.033 220 N CA 1.370 54.372 53.050 -0.080 0.000 0.747 220 N CB -1.343 37.085 38.487 -0.099 0.000 0.964 220 N HN 0.983 nan 8.380 nan 0.000 0.540 221 G N -1.062 107.728 108.800 -0.017 0.000 2.070 221 G HA2 0.058 4.018 3.960 -0.000 0.000 0.076 221 G HA3 0.058 4.018 3.960 -0.000 0.000 0.076 221 G C -1.152 173.759 174.900 0.018 0.000 0.735 221 G CA -0.062 45.038 45.100 -0.000 0.000 1.158 221 G HN 0.667 nan 8.290 nan 0.000 0.393 222 E N 2.478 122.690 120.200 0.018 0.000 2.392 222 E HA 0.362 4.712 4.350 -0.000 0.000 0.259 222 E C 0.074 176.707 176.600 0.056 0.000 1.108 222 E CA -0.166 56.253 56.400 0.033 0.000 0.916 222 E CB 0.743 30.457 29.700 0.025 0.000 0.989 222 E HN 0.640 nan 8.360 nan 0.000 0.432 223 E N -0.183 120.057 120.200 0.068 0.000 2.563 223 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 223 E C -0.373 176.293 176.600 0.111 0.000 1.391 223 E CA -0.320 56.140 56.400 0.100 0.000 1.079 223 E CB 0.260 30.011 29.700 0.085 0.000 0.984 223 E HN 0.236 nan 8.360 nan 0.000 0.563 224 L N 0.746 122.058 121.223 0.149 0.000 2.534 224 L HA 0.158 4.497 4.340 -0.000 0.000 0.259 224 L C -0.150 176.802 176.870 0.136 0.000 1.108 224 L CA 0.141 55.071 54.840 0.149 0.000 0.905 224 L CB 1.189 43.375 42.059 0.211 0.000 1.138 224 L HN 0.369 nan 8.230 nan 0.000 0.475 225 T N 0.980 115.590 114.554 0.093 0.000 3.317 225 T HA 0.028 4.378 4.350 -0.000 0.000 0.250 225 T C 0.772 175.511 174.700 0.065 0.000 1.106 225 T CA 0.178 62.324 62.100 0.075 0.000 0.986 225 T CB -0.398 68.499 68.868 0.049 0.000 1.010 225 T HN 0.436 nan 8.240 nan 0.000 0.560 226 Q N 2.554 122.398 119.800 0.073 0.000 2.465 226 Q HA -0.040 4.300 4.340 -0.000 0.000 0.237 226 Q C -0.153 175.873 176.000 0.044 0.000 1.288 226 Q CA 0.360 56.197 55.803 0.055 0.000 0.888 226 Q CB -0.894 27.883 28.738 0.064 0.000 1.570 226 Q HN 0.409 nan 8.270 nan 0.000 0.532 227 D N 2.420 122.843 120.400 0.038 0.000 2.733 227 D HA -0.248 4.392 4.640 -0.000 0.000 0.228 227 D C 0.026 176.350 176.300 0.040 0.000 1.182 227 D CA 0.654 54.674 54.000 0.033 0.000 0.620 227 D CB -0.489 40.325 40.800 0.023 0.000 1.027 227 D HN 0.625 nan 8.370 nan 0.000 0.415 228 M N 0.821 120.458 119.600 0.061 0.000 2.246 228 M HA 0.029 4.508 4.480 -0.000 0.000 0.350 228 M C 0.202 176.562 176.300 0.100 0.000 1.406 228 M CA 0.342 55.696 55.300 0.090 0.000 1.089 228 M CB 0.589 33.282 32.600 0.155 0.000 1.782 228 M HN 0.135 nan 8.290 nan 0.000 0.457 229 E N 4.839 125.117 120.200 0.131 0.000 2.266 229 E HA 0.536 4.885 4.350 -0.000 0.000 0.277 229 E C -1.385 175.330 176.600 0.192 0.000 1.018 229 E CA -0.730 55.765 56.400 0.159 0.000 0.840 229 E CB 0.927 30.761 29.700 0.222 0.000 1.082 229 E HN 0.620 nan 8.360 nan 0.000 0.395 230 L N 1.289 122.482 121.223 -0.050 0.000 2.656 230 L HA 0.699 5.039 4.340 -0.000 0.000 0.252 230 L C -0.996 175.462 176.870 -0.687 0.000 1.129 230 L CA -1.098 53.513 54.840 -0.382 0.000 0.962 230 L CB 0.459 42.413 42.059 -0.174 0.000 1.565 230 L HN 0.272 nan 8.230 nan 0.000 0.389 231 V N -3.510 115.918 119.914 -0.810 0.000 3.007 231 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 231 V C -0.355 175.529 176.094 -0.350 0.000 1.120 231 V CA -0.582 61.345 62.300 -0.621 0.000 0.980 231 V CB 1.702 33.001 31.823 -0.874 0.000 1.033 231 V HN 1.059 nan 8.190 nan 0.000 0.429 232 E N 1.315 121.391 120.200 -0.206 0.000 2.415 232 E HA 0.167 4.516 4.350 -0.000 0.000 0.262 232 E C -0.188 176.370 176.600 -0.070 0.000 1.038 232 E CA -0.150 56.186 56.400 -0.108 0.000 0.921 232 E CB 0.824 30.489 29.700 -0.058 0.000 0.950 232 E HN 0.885 nan 8.360 nan 0.000 0.438 233 T N 4.478 119.029 114.554 -0.004 0.000 2.908 233 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 233 T C -0.215 174.575 174.700 0.151 0.000 1.019 233 T CA 0.172 62.335 62.100 0.105 0.000 1.152 233 T CB 0.141 69.090 68.868 0.134 0.000 0.966 233 T HN 0.376 nan 8.240 nan 0.000 0.540 234 R N 3.551 124.174 120.500 0.205 0.000 2.854 234 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 234 R C -3.045 173.396 176.300 0.236 0.000 0.994 234 R CA -2.424 53.801 56.100 0.210 0.000 0.945 234 R CB 0.568 30.934 30.300 0.109 0.000 1.194 234 R HN 0.272 nan 8.270 nan 0.000 0.476 235 P HA 0.097 nan 4.420 nan 0.000 0.285 235 P C -0.355 176.835 177.300 -0.183 0.000 1.259 235 P CA -0.367 62.567 63.100 -0.275 0.000 0.794 235 P CB 1.742 33.301 31.700 -0.234 0.000 0.940 236 A N 3.038 125.706 122.820 -0.254 0.000 2.119 236 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 236 A C 1.660 179.175 177.584 -0.115 0.000 1.152 236 A CA 1.300 53.262 52.037 -0.125 0.000 0.708 236 A CB -1.251 17.676 19.000 -0.121 0.000 0.805 236 A HN 0.703 nan 8.150 nan 0.000 0.460 237 G N 0.022 108.719 108.800 -0.171 0.000 2.194 237 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 237 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 237 G C 0.338 175.165 174.900 -0.123 0.000 0.987 237 G CA 0.795 45.822 45.100 -0.122 0.000 0.635 237 G HN 0.852 nan 8.290 nan 0.000 0.520 238 D N -0.319 119.992 120.400 -0.148 0.000 2.424 238 D HA 0.452 5.092 4.640 -0.000 0.000 0.220 238 D C 1.677 177.881 176.300 -0.160 0.000 1.150 238 D CA 0.621 54.546 54.000 -0.125 0.000 0.831 238 D CB -0.246 40.496 40.800 -0.096 0.000 0.981 238 D HN 1.544 nan 8.370 nan 0.000 0.500 239 G N -0.010 108.652 108.800 -0.231 0.000 2.232 239 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 239 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 239 G C 0.528 175.230 174.900 -0.330 0.000 0.996 239 G CA 0.345 45.287 45.100 -0.263 0.000 0.626 239 G HN 0.840 nan 8.290 nan 0.000 0.509 240 T N -1.189 113.167 114.554 -0.330 0.000 2.936 240 T HA 0.796 5.145 4.350 -0.000 0.000 0.282 240 T C -0.222 174.091 174.700 -0.645 0.000 1.003 240 T CA -0.730 61.203 62.100 -0.278 0.000 1.005 240 T CB 2.068 70.851 68.868 -0.140 0.000 1.097 240 T HN 0.429 nan 8.240 nan 0.000 0.532 241 F N -0.011 119.668 119.950 -0.452 0.000 2.579 241 F HA 0.599 5.126 4.527 -0.000 0.000 0.324 241 F C 0.495 175.756 175.800 -0.897 0.000 1.058 241 F CA -0.934 56.713 58.000 -0.588 0.000 0.944 241 F CB 2.259 40.980 39.000 -0.466 0.000 1.245 241 F HN 0.612 nan 8.300 nan 0.000 0.477 242 Q N 0.986 120.706 119.800 -0.134 0.000 2.458 242 Q HA 0.748 5.088 4.340 -0.000 0.000 0.282 242 Q C -1.373 174.809 176.000 0.303 0.000 1.106 242 Q CA -1.384 54.491 55.803 0.120 0.000 0.814 242 Q CB 3.616 32.495 28.738 0.234 0.000 1.425 242 Q HN 0.570 nan 8.270 nan 0.000 0.437 243 K N 0.870 121.486 120.400 0.361 0.000 2.675 243 K HA 0.381 4.701 4.320 -0.000 0.000 0.280 243 K C -2.175 174.486 176.600 0.102 0.000 0.993 243 K CA -0.586 55.790 56.287 0.148 0.000 0.863 243 K CB 1.677 34.313 32.500 0.227 0.000 1.438 243 K HN 0.816 nan 8.250 nan 0.000 0.389 244 W N 1.148 122.343 121.300 -0.175 0.000 3.213 244 W HA 0.807 5.467 4.660 -0.000 0.000 0.318 244 W C -2.017 174.386 176.519 -0.193 0.000 1.248 244 W CA -0.983 56.157 57.345 -0.342 0.000 1.187 244 W CB 1.298 30.166 29.460 -0.987 0.000 1.403 244 W HN 0.714 nan 8.180 nan 0.000 0.556 245 A N 2.128 125.213 122.820 0.442 0.000 2.414 245 A HA 0.821 5.141 4.320 -0.000 0.000 0.306 245 A C -0.720 177.264 177.584 0.666 0.000 1.054 245 A CA -0.402 51.928 52.037 0.488 0.000 0.724 245 A CB 1.789 20.968 19.000 0.298 0.000 1.267 245 A HN 1.029 nan 8.150 nan 0.000 0.418 246 S N -0.090 115.922 115.700 0.520 0.000 2.627 246 S HA 0.897 5.367 4.470 -0.000 0.000 0.283 246 S C -0.624 173.905 174.600 -0.118 0.000 1.127 246 S CA -0.122 58.182 58.200 0.173 0.000 0.863 246 S CB 1.336 64.545 63.200 0.014 0.000 1.121 246 S HN 2.124 nan 8.310 nan 0.000 0.479 247 V N -1.391 118.238 119.914 -0.475 0.000 3.087 247 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 247 V C -0.251 175.581 176.094 -0.437 0.000 1.187 247 V CA -0.954 61.069 62.300 -0.463 0.000 0.999 247 V CB 1.116 32.532 31.823 -0.679 0.000 1.049 247 V HN 1.402 nan 8.190 nan 0.000 0.431 248 V N 0.614 120.352 119.914 -0.293 0.000 2.455 248 V HA 0.804 4.924 4.120 -0.000 0.000 0.273 248 V C -0.088 175.801 176.094 -0.343 0.000 1.045 248 V CA -0.223 61.932 62.300 -0.242 0.000 0.976 248 V CB 0.628 32.376 31.823 -0.125 0.000 0.993 248 V HN 0.798 nan 8.190 nan 0.000 0.475 249 V N 6.912 126.596 119.914 -0.382 0.000 2.638 249 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 249 V C -2.315 173.653 176.094 -0.211 0.000 1.052 249 V CA -1.767 60.256 62.300 -0.461 0.000 0.885 249 V CB 2.650 33.984 31.823 -0.815 0.000 0.999 249 V HN 0.828 nan 8.190 nan 0.000 0.424 250 P HA 0.094 nan 4.420 nan 0.000 0.270 250 P C 0.092 177.378 177.300 -0.022 0.000 1.242 250 P CA 0.003 63.085 63.100 -0.031 0.000 0.768 250 P CB 0.752 32.460 31.700 0.013 0.000 0.820 251 L N 3.575 124.794 121.223 -0.007 0.000 2.667 251 L HA -0.114 4.226 4.340 -0.000 0.000 0.296 251 L C 1.622 178.493 176.870 0.002 0.000 1.252 251 L CA 1.864 56.715 54.840 0.020 0.000 0.891 251 L CB -0.470 41.609 42.059 0.033 0.000 1.141 251 L HN 0.839 nan 8.230 nan 0.000 0.501 252 G N 2.935 111.728 108.800 -0.011 0.000 2.550 252 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.233 252 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.233 252 G C 0.744 175.636 174.900 -0.013 0.000 1.170 252 G CA 0.269 45.350 45.100 -0.030 0.000 0.693 252 G HN 0.582 nan 8.290 nan 0.000 0.512 253 K N 2.956 123.368 120.400 0.019 0.000 3.025 253 K HA 0.177 4.497 4.320 -0.000 0.000 0.260 253 K C 1.429 178.126 176.600 0.162 0.000 1.023 253 K CA 0.858 57.190 56.287 0.075 0.000 1.194 253 K CB -0.274 32.283 32.500 0.094 0.000 1.094 253 K HN 0.890 nan 8.250 nan 0.000 0.460 254 E N -0.358 119.894 120.200 0.086 0.000 4.138 254 E HA 0.069 4.419 4.350 -0.000 0.000 0.369 254 E C 0.201 176.916 176.600 0.192 0.000 0.995 254 E CA -0.563 55.922 56.400 0.142 0.000 2.264 254 E CB 0.190 29.853 29.700 -0.061 0.000 1.876 254 E HN -0.149 nan 8.360 nan 0.000 0.697 255 Q N -0.163 119.755 119.800 0.197 0.000 2.306 255 Q HA -0.267 4.073 4.340 -0.000 0.000 0.179 255 Q C 1.098 177.200 176.000 0.170 0.000 2.892 255 Q CA 2.375 58.286 55.803 0.180 0.000 0.250 255 Q CB -2.173 26.625 28.738 0.100 0.000 0.245 255 Q HN 0.906 nan 8.270 nan 0.000 0.415 256 N N 0.076 118.848 118.700 0.120 0.000 2.421 256 N HA -0.045 4.694 4.740 -0.000 0.000 0.201 256 N C -0.448 175.021 175.510 -0.069 0.000 1.198 256 N CA 0.332 53.385 53.050 0.005 0.000 0.838 256 N CB -0.096 38.345 38.487 -0.077 0.000 1.011 256 N HN 0.346 nan 8.380 nan 0.000 0.463 257 Y N 1.165 121.550 120.300 0.140 0.000 2.345 257 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 257 Y C 0.519 176.656 175.900 0.396 0.000 0.959 257 Y CA -0.784 57.461 58.100 0.242 0.000 1.204 257 Y CB 1.511 40.057 38.460 0.144 0.000 1.135 257 Y HN -0.020 nan 8.280 nan 0.000 0.477 258 T N -0.289 114.527 114.554 0.437 0.000 2.912 258 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 258 T C -0.656 174.012 174.700 -0.053 0.000 1.030 258 T CA -0.819 61.404 62.100 0.205 0.000 1.020 258 T CB 1.476 70.389 68.868 0.074 0.000 1.056 258 T HN 0.666 nan 8.240 nan 0.000 0.480 259 c N 3.004 121.336 118.600 -0.447 0.000 2.376 259 c HA 0.798 5.368 4.570 -0.000 0.000 0.335 259 c C -0.391 173.445 174.090 -0.424 0.000 1.229 259 c CA -0.663 55.182 56.329 -0.806 0.000 1.867 259 c CB 0.231 42.023 42.510 -1.195 0.000 2.319 259 c HN 0.933 nan 8.230 nan 0.000 0.515 260 R N 4.144 124.422 120.500 -0.370 0.000 2.494 260 R HA 0.644 4.984 4.340 -0.000 0.000 0.305 260 R C -1.514 174.557 176.300 -0.382 0.000 0.959 260 R CA -0.503 55.374 56.100 -0.372 0.000 0.864 260 R CB 1.786 31.913 30.300 -0.288 0.000 1.159 260 R HN 0.602 nan 8.270 nan 0.000 0.446 261 V N 4.849 124.485 119.914 -0.462 0.000 2.380 261 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 261 V C -1.100 174.791 176.094 -0.338 0.000 1.015 261 V CA -0.905 61.220 62.300 -0.292 0.000 0.834 261 V CB 0.810 32.519 31.823 -0.191 0.000 1.009 261 V HN 0.543 nan 8.190 nan 0.000 0.428 262 Y N 3.688 123.937 120.300 -0.084 0.000 2.330 262 Y HA 0.560 5.110 4.550 -0.000 0.000 0.336 262 Y C 0.930 176.802 175.900 -0.047 0.000 1.036 262 Y CA -0.456 57.608 58.100 -0.061 0.000 1.125 262 Y CB 1.210 39.625 38.460 -0.074 0.000 1.194 262 Y HN 0.692 nan 8.280 nan 0.000 0.469 263 H N 1.173 120.241 119.070 -0.004 0.000 1.775 263 H HA 0.258 4.814 4.556 -0.000 0.000 0.164 263 H C -0.507 174.786 175.328 -0.059 0.000 0.968 263 H CA 1.083 57.081 56.048 -0.084 0.000 1.007 263 H CB 1.233 30.903 29.762 -0.154 0.000 0.967 263 H HN 0.803 nan 8.280 nan 0.000 0.327 264 E N -1.470 118.808 120.200 0.129 0.000 5.961 264 E HA 0.043 4.393 4.350 -0.000 0.000 0.549 264 E C -0.018 176.721 176.600 0.232 0.000 1.277 264 E CA 0.609 57.049 56.400 0.067 0.000 3.012 264 E CB -0.931 28.686 29.700 -0.139 0.000 0.791 264 E HN 0.602 nan 8.360 nan 0.000 0.266 265 G N 0.898 109.776 108.800 0.130 0.000 2.291 265 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 265 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 265 G C -0.130 174.831 174.900 0.101 0.000 0.998 265 G CA 1.044 46.216 45.100 0.121 0.000 0.728 265 G HN 0.477 nan 8.290 nan 0.000 0.519 266 L N 0.041 121.324 121.223 0.100 0.000 2.318 266 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 266 L C -0.438 176.453 176.870 0.035 0.000 1.008 266 L CA -2.115 52.758 54.840 0.056 0.000 0.846 266 L CB 1.449 43.544 42.059 0.061 0.000 1.220 266 L HN -0.122 nan 8.230 nan 0.000 0.423 267 P HA -0.212 nan 4.420 nan 0.000 0.219 267 P C -0.805 176.501 177.300 0.010 0.000 1.159 267 P CA 1.676 64.784 63.100 0.014 0.000 0.944 267 P CB 0.272 31.975 31.700 0.006 0.000 0.792 268 E N -3.151 117.046 120.200 -0.005 0.000 2.446 268 E HA 0.444 4.794 4.350 -0.000 0.000 0.276 268 E C -2.825 173.742 176.600 -0.055 0.000 0.969 268 E CA -2.502 53.889 56.400 -0.015 0.000 0.800 268 E CB 0.559 30.246 29.700 -0.022 0.000 1.341 268 E HN -0.151 nan 8.360 nan 0.000 0.460 269 P HA 0.019 nan 4.420 nan 0.000 0.267 269 P C -0.809 176.341 177.300 -0.251 0.000 1.200 269 P CA 0.181 63.114 63.100 -0.278 0.000 0.772 269 P CB 0.418 31.807 31.700 -0.518 0.000 0.855 270 L N 2.121 123.182 121.223 -0.269 0.000 2.375 270 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 270 L C 0.492 177.227 176.870 -0.225 0.000 1.107 270 L CA 0.090 54.815 54.840 -0.191 0.000 0.806 270 L CB 0.691 42.661 42.059 -0.147 0.000 1.146 270 L HN 0.324 nan 8.230 nan 0.000 0.447 271 T N 3.608 118.071 114.554 -0.153 0.000 2.841 271 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 271 T C -0.447 174.193 174.700 -0.099 0.000 0.991 271 T CA -0.498 61.518 62.100 -0.139 0.000 0.966 271 T CB 1.534 70.344 68.868 -0.096 0.000 0.962 271 T HN 0.282 nan 8.240 nan 0.000 0.438 272 L N 2.800 123.953 121.223 -0.116 0.000 2.359 272 L HA 0.807 5.147 4.340 -0.000 0.000 0.256 272 L C -0.267 176.603 176.870 -0.001 0.000 1.026 272 L CA -1.277 53.525 54.840 -0.063 0.000 0.828 272 L CB 2.153 44.160 42.059 -0.088 0.000 1.406 272 L HN 0.567 nan 8.230 nan 0.000 0.413 273 R N -0.258 120.292 120.500 0.083 0.000 3.176 273 R HA 0.368 4.708 4.340 -0.000 0.000 0.247 273 R C -1.164 175.283 176.300 0.244 0.000 1.382 273 R CA -0.799 55.425 56.100 0.207 0.000 1.040 273 R CB 0.100 30.520 30.300 0.200 0.000 1.426 273 R HN 0.605 nan 8.270 nan 0.000 0.485 274 W N 0.000 121.372 121.300 0.120 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.402 57.345 0.094 0.000 1.226 274 W CB 0.000 29.493 29.460 0.055 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535